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 1q13_1_A DATA FIRST_RESID 2 DATA SEQUENCE DPKFQRVALS DGHFIPVLGF GTYAPEEVPK SKAMEATKIA IDAGFRHIDS DATA SEQUENCE AYFYKNEKEV GLAIRSKIAD GTVKREDIFY TSKLWCTFHR PELVRPSLED DATA SEQUENCE SLKNLQLDYV DLYIIHFPTA LKPGVEIIPT DEHGKAIFDT VDICATWEAM DATA SEQUENCE EKCKDAGLAK SIGVSNFNRR QLEMILNKPG LKYKPVCNQV ECHPYLNQGK DATA SEQUENCE LLEFCKSKGI VLVAYSALGS HREPEWVDQS APVLLEDPLI GALAKKHQQT DATA SEQUENCE PALIALRYQL QRGIVVLAKS FTEKRIKENI QVFEFQLPSE DMKVIDSLNR DATA SEQUENCE NFRYVTADFA IGHPNYPFSD EY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.250 176.300 -0.084 0.000 2.045 2 D CA 0.000 54.023 54.000 0.038 0.000 0.868 2 D CB 0.000 40.919 40.800 0.198 0.000 0.688 3 P HA -0.112 nan 4.420 nan 0.000 0.226 3 P C 1.043 177.903 177.300 -0.733 0.000 1.146 3 P CA 0.906 63.854 63.100 -0.254 0.000 0.773 3 P CB 0.119 31.753 31.700 -0.109 0.000 0.772 4 K N -1.449 118.386 120.400 -0.941 0.000 2.418 4 K HA 0.019 4.335 4.320 -0.006 0.000 0.195 4 K C 0.670 176.520 176.600 -1.250 0.000 1.035 4 K CA 0.756 56.038 56.287 -1.676 0.000 1.003 4 K CB -0.506 31.347 32.500 -1.078 0.000 0.793 4 K HN 0.058 nan 8.250 nan 0.000 0.494 5 F N 2.882 122.553 119.950 -0.465 0.000 2.660 5 F HA 0.136 4.660 4.527 -0.005 0.000 0.302 5 F C 0.426 176.115 175.800 -0.185 0.000 1.103 5 F CA -0.775 57.077 58.000 -0.247 0.000 1.340 5 F CB -0.186 38.724 39.000 -0.150 0.000 1.048 5 F HN 0.129 nan 8.300 nan 0.000 0.551 6 Q N 1.454 121.166 119.800 -0.147 0.000 2.364 6 Q HA 0.376 4.712 4.340 -0.006 0.000 0.267 6 Q C -0.269 175.769 176.000 0.063 0.000 0.999 6 Q CA -0.061 55.725 55.803 -0.028 0.000 0.886 6 Q CB 0.919 29.636 28.738 -0.035 0.000 1.243 6 Q HN 0.282 nan 8.270 nan 0.000 0.415 7 R N 1.476 122.035 120.500 0.097 0.000 2.854 7 R HA 0.605 4.941 4.340 -0.006 0.000 0.271 7 R C -0.929 175.495 176.300 0.208 0.000 0.994 7 R CA -1.029 55.167 56.100 0.160 0.000 0.945 7 R CB 2.076 32.512 30.300 0.226 0.000 1.194 7 R HN 0.647 nan 8.270 nan 0.000 0.476 8 V N -0.316 119.701 119.914 0.172 0.000 2.630 8 V HA 0.632 4.748 4.120 -0.006 0.000 0.305 8 V C 0.366 176.509 176.094 0.081 0.000 1.046 8 V CA -1.309 61.070 62.300 0.131 0.000 0.934 8 V CB 1.505 33.352 31.823 0.038 0.000 1.003 8 V HN 0.893 nan 8.190 nan 0.000 0.451 9 A N 4.535 127.341 122.820 -0.023 0.000 2.454 9 A HA 0.596 4.912 4.320 -0.006 0.000 0.260 9 A C -0.076 177.313 177.584 -0.325 0.000 1.106 9 A CA -0.244 51.515 52.037 -0.463 0.000 0.780 9 A CB -0.276 18.551 19.000 -0.288 0.000 1.044 9 A HN 0.840 nan 8.150 nan 0.000 0.498 10 L N 2.497 123.485 121.223 -0.391 0.000 2.421 10 L HA 0.229 4.565 4.340 -0.006 0.000 0.263 10 L C 1.708 178.481 176.870 -0.162 0.000 1.122 10 L CA -0.073 54.659 54.840 -0.179 0.000 0.804 10 L CB 1.461 43.481 42.059 -0.064 0.000 1.150 10 L HN 0.949 nan 8.230 nan 0.000 0.457 11 S N -0.961 114.692 115.700 -0.077 0.000 2.474 11 S HA -0.140 4.326 4.470 -0.006 0.000 0.235 11 S C 0.930 175.509 174.600 -0.035 0.000 0.997 11 S CA 0.819 58.988 58.200 -0.053 0.000 0.949 11 S CB -0.386 62.803 63.200 -0.018 0.000 0.766 11 S HN 0.840 nan 8.310 nan 0.000 0.517 12 D N 0.153 120.536 120.400 -0.028 0.000 2.340 12 D HA 0.277 4.913 4.640 -0.006 0.000 0.217 12 D C 1.319 177.561 176.300 -0.096 0.000 1.081 12 D CA 0.434 54.426 54.000 -0.012 0.000 0.842 12 D CB -0.415 40.402 40.800 0.029 0.000 0.934 12 D HN 0.490 nan 8.370 nan 0.000 0.511 13 G N -0.217 108.482 108.800 -0.167 0.000 2.175 13 G HA2 -0.249 3.707 3.960 -0.006 0.000 0.244 13 G HA3 -0.249 3.707 3.960 -0.006 0.000 0.244 13 G C 0.173 174.883 174.900 -0.318 0.000 0.982 13 G CA -0.006 44.952 45.100 -0.237 0.000 0.641 13 G HN 0.522 nan 8.290 nan 0.000 0.527 14 H N -0.867 118.107 119.070 -0.160 0.000 2.508 14 H HA 0.662 5.214 4.556 -0.007 0.000 0.358 14 H C -0.329 174.840 175.328 -0.265 0.000 1.212 14 H CA 0.021 56.047 56.048 -0.036 0.000 1.356 14 H CB 0.788 30.579 29.762 0.048 0.000 1.525 14 H HN 0.082 nan 8.280 nan 0.000 0.578 15 F N 0.746 120.859 119.950 0.272 0.000 2.520 15 F HA 0.372 4.895 4.527 -0.006 0.000 0.322 15 F C 0.223 176.085 175.800 0.103 0.000 1.103 15 F CA -0.575 57.516 58.000 0.150 0.000 0.926 15 F CB 1.628 40.692 39.000 0.106 0.000 1.154 15 F HN 0.206 nan 8.300 nan 0.000 0.453 16 I N 5.188 125.773 120.570 0.025 0.000 2.436 16 I HA 0.458 4.624 4.170 -0.006 0.000 0.289 16 I C -2.553 173.442 176.117 -0.203 0.000 1.010 16 I CA -2.800 58.224 61.300 -0.460 0.000 1.098 16 I CB 2.149 39.719 38.000 -0.717 0.000 1.266 16 I HN 0.267 nan 8.210 nan 0.000 0.434 17 P HA -0.092 nan 4.420 nan 0.000 0.261 17 P C 0.886 178.288 177.300 0.170 0.000 1.173 17 P CA 0.054 63.206 63.100 0.087 0.000 0.760 17 P CB 0.451 32.277 31.700 0.210 0.000 0.783 18 V N 1.661 121.691 119.914 0.193 0.000 3.217 18 V HA 0.033 4.150 4.120 -0.006 0.000 0.264 18 V C 0.628 176.839 176.094 0.195 0.000 1.135 18 V CA 0.976 63.385 62.300 0.181 0.000 1.142 18 V CB -0.831 31.099 31.823 0.178 0.000 0.754 18 V HN 0.297 nan 8.190 nan 0.000 0.484 19 L N 1.412 122.796 121.223 0.268 0.000 2.385 19 L HA 0.948 5.284 4.340 -0.006 0.000 0.273 19 L C -0.053 176.947 176.870 0.216 0.000 0.990 19 L CA -0.004 54.960 54.840 0.206 0.000 0.821 19 L CB 1.453 43.647 42.059 0.224 0.000 1.279 19 L HN 0.170 nan 8.230 nan 0.000 0.412 20 G N 3.010 111.820 108.800 0.016 0.000 2.524 20 G HA2 0.459 4.415 3.960 -0.006 0.000 0.310 20 G HA3 0.459 4.415 3.960 -0.006 0.000 0.310 20 G C -1.768 173.178 174.900 0.076 0.000 1.279 20 G CA -0.539 44.354 45.100 -0.345 0.000 0.974 20 G HN 0.471 nan 8.290 nan 0.000 0.484 21 F N 2.003 121.933 119.950 -0.034 0.000 2.410 21 F HA 0.639 5.164 4.527 -0.004 0.000 0.348 21 F C 0.622 176.385 175.800 -0.063 0.000 1.106 21 F CA -0.770 57.081 58.000 -0.249 0.000 1.163 21 F CB 1.321 40.085 39.000 -0.394 0.000 1.129 21 F HN 0.512 nan 8.300 nan 0.000 0.516 22 G N 2.473 110.848 108.800 -0.708 0.000 2.371 22 G HA2 0.450 4.407 3.960 -0.006 0.000 0.326 22 G HA3 0.450 4.407 3.960 -0.006 0.000 0.326 22 G C -0.019 174.564 174.900 -0.528 0.000 1.127 22 G CA -0.148 44.719 45.100 -0.388 0.000 0.885 22 G HN 0.812 nan 8.290 nan 0.000 0.477 23 T N -1.638 112.822 114.554 -0.156 0.000 3.111 23 T HA 0.163 4.509 4.350 -0.006 0.000 0.284 23 T C 0.091 174.816 174.700 0.042 0.000 0.983 23 T CA -0.350 61.785 62.100 0.058 0.000 0.900 23 T CB -0.343 68.684 68.868 0.266 0.000 1.132 23 T HN 0.419 nan 8.240 nan 0.000 0.531 24 Y N 2.862 122.907 120.300 -0.425 0.000 2.377 24 Y HA 0.594 5.141 4.550 -0.006 0.000 0.330 24 Y C -0.119 175.537 175.900 -0.407 0.000 1.108 24 Y CA -1.129 56.581 58.100 -0.651 0.000 1.308 24 Y CB 0.256 38.117 38.460 -0.999 0.000 1.216 24 Y HN 0.405 nan 8.280 nan 0.000 0.518 25 A N 7.124 129.295 122.820 -1.082 0.000 2.469 25 A HA 0.712 5.029 4.320 -0.006 0.000 0.299 25 A C -2.875 173.849 177.584 -1.433 0.000 1.098 25 A CA -2.243 48.992 52.037 -1.336 0.000 0.737 25 A CB 0.976 19.549 19.000 -0.713 0.000 1.312 25 A HN 0.615 nan 8.150 nan 0.000 0.414 26 P HA -0.090 nan 4.420 nan 0.000 0.266 26 P C 0.826 177.906 177.300 -0.366 0.000 1.180 26 P CA 0.397 63.142 63.100 -0.591 0.000 0.765 26 P CB 0.497 31.942 31.700 -0.425 0.000 0.806 27 E N 3.506 123.586 120.200 -0.200 0.000 2.171 27 E HA -0.281 4.065 4.350 -0.006 0.000 0.197 27 E C 1.217 177.741 176.600 -0.127 0.000 0.997 27 E CA 1.390 57.703 56.400 -0.145 0.000 0.810 27 E CB 0.072 29.719 29.700 -0.088 0.000 0.738 27 E HN 0.569 nan 8.360 nan 0.000 0.467 28 E N 0.479 120.607 120.200 -0.120 0.000 2.338 28 E HA -0.064 4.282 4.350 -0.006 0.000 0.197 28 E C 0.610 177.158 176.600 -0.087 0.000 1.007 28 E CA 0.326 56.673 56.400 -0.088 0.000 0.849 28 E CB -0.065 29.593 29.700 -0.071 0.000 0.774 28 E HN 0.033 nan 8.360 nan 0.000 0.506 29 V N 5.138 124.980 119.914 -0.119 0.000 2.408 29 V HA 0.161 4.277 4.120 -0.006 0.000 0.267 29 V C -1.931 174.128 176.094 -0.058 0.000 1.047 29 V CA -1.616 60.635 62.300 -0.083 0.000 0.937 29 V CB 0.919 32.674 31.823 -0.114 0.000 0.999 29 V HN 0.154 nan 8.190 nan 0.000 0.472 30 P HA 0.069 nan 4.420 nan 0.000 0.266 30 P C 0.378 177.659 177.300 -0.031 0.000 1.195 30 P CA -0.230 62.848 63.100 -0.036 0.000 0.768 30 P CB 0.764 32.444 31.700 -0.033 0.000 0.838 31 K N 1.575 121.953 120.400 -0.036 0.000 2.360 31 K HA -0.071 4.246 4.320 -0.006 0.000 0.201 31 K C 1.863 178.431 176.600 -0.054 0.000 1.046 31 K CA 1.328 57.599 56.287 -0.027 0.000 0.945 31 K CB -0.870 31.617 32.500 -0.021 0.000 0.750 31 K HN 0.596 nan 8.250 nan 0.000 0.464 32 S N 1.142 116.806 115.700 -0.061 0.000 2.419 32 S HA -0.088 4.379 4.470 -0.006 0.000 0.235 32 S C 1.837 176.354 174.600 -0.138 0.000 1.019 32 S CA 0.728 58.880 58.200 -0.080 0.000 0.982 32 S CB -0.020 63.144 63.200 -0.061 0.000 0.789 32 S HN 0.129 nan 8.310 nan 0.000 0.490 33 K N 1.689 121.994 120.400 -0.160 0.000 2.097 33 K HA 0.137 4.453 4.320 -0.006 0.000 0.205 33 K C 2.513 178.695 176.600 -0.696 0.000 1.050 33 K CA 1.185 57.296 56.287 -0.294 0.000 0.938 33 K CB -0.896 31.533 32.500 -0.119 0.000 0.718 33 K HN 0.503 nan 8.250 nan 0.000 0.442 34 A N 1.667 124.106 122.820 -0.635 0.000 1.883 34 A HA -0.205 4.112 4.320 -0.006 0.000 0.217 34 A C 2.243 179.643 177.584 -0.306 0.000 1.186 34 A CA 1.795 53.452 52.037 -0.634 0.000 0.624 34 A CB -0.500 18.449 19.000 -0.086 0.000 0.822 34 A HN 0.299 nan 8.150 nan 0.000 0.444 35 M N -0.329 119.161 119.600 -0.184 0.000 2.082 35 M HA -0.272 4.204 4.480 -0.006 0.000 0.258 35 M C 2.049 178.271 176.300 -0.130 0.000 1.071 35 M CA 2.514 57.746 55.300 -0.114 0.000 1.103 35 M CB -0.392 32.156 32.600 -0.086 0.000 1.307 35 M HN 0.595 nan 8.290 nan 0.000 0.409 36 E N 0.156 120.259 120.200 -0.161 0.000 2.085 36 E HA -0.191 4.155 4.350 -0.006 0.000 0.194 36 E C 1.944 178.450 176.600 -0.157 0.000 0.994 36 E CA 1.446 57.763 56.400 -0.139 0.000 0.801 36 E CB -0.356 29.272 29.700 -0.121 0.000 0.743 36 E HN 0.659 nan 8.360 nan 0.000 0.453 37 A N 0.906 123.574 122.820 -0.254 0.000 1.930 37 A HA -0.150 4.166 4.320 -0.006 0.000 0.217 37 A C 2.373 179.845 177.584 -0.188 0.000 1.175 37 A CA 1.742 53.673 52.037 -0.177 0.000 0.627 37 A CB -0.802 18.017 19.000 -0.302 0.000 0.815 37 A HN 0.174 nan 8.150 nan 0.000 0.443 38 T N -0.096 114.398 114.554 -0.099 0.000 2.746 38 T HA -0.119 4.227 4.350 -0.006 0.000 0.267 38 T C 1.944 176.529 174.700 -0.192 0.000 1.039 38 T CA 1.782 63.794 62.100 -0.147 0.000 1.142 38 T CB -0.171 68.740 68.868 0.072 0.000 0.866 38 T HN 0.533 nan 8.240 nan 0.000 0.444 39 K N 0.658 120.985 120.400 -0.121 0.000 2.009 39 K HA -0.011 4.305 4.320 -0.006 0.000 0.210 39 K C 2.129 178.670 176.600 -0.099 0.000 1.049 39 K CA 1.332 57.568 56.287 -0.086 0.000 0.929 39 K CB -0.346 32.116 32.500 -0.063 0.000 0.714 39 K HN 0.283 nan 8.250 nan 0.000 0.440 40 I N 0.680 121.178 120.570 -0.119 0.000 2.286 40 I HA -0.287 3.879 4.170 -0.006 0.000 0.248 40 I C 2.308 178.357 176.117 -0.114 0.000 1.115 40 I CA 1.083 62.330 61.300 -0.089 0.000 1.392 40 I CB -0.258 37.703 38.000 -0.065 0.000 1.065 40 I HN 0.200 nan 8.210 nan 0.000 0.418 41 A N 0.571 123.197 122.820 -0.323 0.000 1.969 41 A HA -0.130 4.186 4.320 -0.006 0.000 0.218 41 A C 2.264 179.845 177.584 -0.005 0.000 1.169 41 A CA 1.370 53.179 52.037 -0.379 0.000 0.635 41 A CB -0.652 17.399 19.000 -1.583 0.000 0.810 41 A HN 0.407 nan 8.150 nan 0.000 0.445 42 I N -0.580 119.960 120.570 -0.050 0.000 2.333 42 I HA -0.148 4.018 4.170 -0.006 0.000 0.246 42 I C 1.678 177.846 176.117 0.086 0.000 1.106 42 I CA 0.980 62.320 61.300 0.067 0.000 1.411 42 I CB -0.324 37.700 38.000 0.041 0.000 1.082 42 I HN 0.170 nan 8.210 nan 0.000 0.420 43 D N 1.289 121.715 120.400 0.043 0.000 2.182 43 D HA -0.170 4.466 4.640 -0.006 0.000 0.201 43 D C 2.169 178.508 176.300 0.065 0.000 0.986 43 D CA 1.512 55.541 54.000 0.048 0.000 0.847 43 D CB -0.052 40.761 40.800 0.022 0.000 0.942 43 D HN 0.346 nan 8.370 nan 0.000 0.467 44 A N -0.620 122.249 122.820 0.081 0.000 2.119 44 A HA 0.302 4.619 4.320 -0.006 0.000 0.217 44 A C 1.830 179.420 177.584 0.011 0.000 1.153 44 A CA 1.620 53.703 52.037 0.076 0.000 0.692 44 A CB -0.008 19.087 19.000 0.157 0.000 0.799 44 A HN 0.314 nan 8.150 nan 0.000 0.458 45 G N -2.829 106.004 108.800 0.054 0.000 2.183 45 G HA2 -0.148 3.808 3.960 -0.006 0.000 0.168 45 G HA3 -0.148 3.808 3.960 -0.006 0.000 0.168 45 G C -0.017 174.867 174.900 -0.027 0.000 1.008 45 G CA -0.261 44.833 45.100 -0.010 0.000 0.677 45 G HN 0.239 nan 8.290 nan 0.000 0.498 46 F N 0.811 120.785 119.950 0.040 0.000 2.518 46 F HA 0.564 5.086 4.527 -0.008 0.000 0.359 46 F C 1.799 177.705 175.800 0.175 0.000 1.118 46 F CA 0.192 58.250 58.000 0.096 0.000 1.287 46 F CB 0.827 39.852 39.000 0.043 0.000 1.132 46 F HN -0.087 nan 8.300 nan 0.000 0.587 47 R N 0.344 121.102 120.500 0.429 0.000 2.470 47 R HA 0.024 4.360 4.340 -0.006 0.000 0.210 47 R C -0.090 176.503 176.300 0.487 0.000 0.873 47 R CA -0.041 56.299 56.100 0.399 0.000 1.015 47 R CB -0.272 30.251 30.300 0.372 0.000 1.348 47 R HN 0.687 nan 8.270 nan 0.000 0.650 48 H N 1.526 120.836 119.070 0.400 0.000 2.723 48 H HA 0.388 4.940 4.556 -0.007 0.000 0.294 48 H C -0.647 174.952 175.328 0.451 0.000 1.079 48 H CA -0.127 56.171 56.048 0.416 0.000 1.411 48 H CB 0.342 30.246 29.762 0.236 0.000 1.439 48 H HN -0.079 nan 8.280 nan 0.000 0.474 49 I N 5.202 126.207 120.570 0.725 0.000 2.389 49 I HA 0.072 4.238 4.170 -0.006 0.000 0.288 49 I C -0.632 175.766 176.117 0.469 0.000 0.999 49 I CA -0.545 61.095 61.300 0.566 0.000 1.129 49 I CB 1.764 40.112 38.000 0.581 0.000 1.288 49 I HN 0.686 nan 8.210 nan 0.000 0.444 50 D N 4.706 125.289 120.400 0.305 0.000 2.329 50 D HA 0.482 5.118 4.640 -0.006 0.000 0.232 50 D C -0.467 175.988 176.300 0.259 0.000 1.088 50 D CA 0.057 54.194 54.000 0.228 0.000 0.835 50 D CB 1.261 42.180 40.800 0.199 0.000 1.078 50 D HN 0.438 nan 8.370 nan 0.000 0.495 51 S N 2.339 118.136 115.700 0.161 0.000 3.081 51 S HA 0.977 5.443 4.470 -0.006 0.000 0.316 51 S C -1.668 172.886 174.600 -0.076 0.000 1.089 51 S CA -0.054 58.327 58.200 0.303 0.000 0.897 51 S CB 1.091 64.516 63.200 0.375 0.000 1.358 51 S HN 0.812 nan 8.310 nan 0.000 0.678 52 A N -0.281 122.412 122.820 -0.211 0.000 2.571 52 A HA 0.457 4.773 4.320 -0.006 0.000 0.296 52 A C -0.553 176.974 177.584 -0.095 0.000 1.005 52 A CA -0.260 51.582 52.037 -0.325 0.000 0.682 52 A CB -0.602 17.860 19.000 -0.897 0.000 1.292 52 A HN 1.159 nan 8.150 nan 0.000 0.420 53 Y N 1.369 121.702 120.300 0.055 0.000 2.207 53 Y HA -0.175 4.371 4.550 -0.007 0.000 0.287 53 Y C 1.626 177.560 175.900 0.057 0.000 1.156 53 Y CA 3.133 61.291 58.100 0.097 0.000 1.182 53 Y CB -0.289 38.265 38.460 0.157 0.000 0.979 53 Y HN 0.793 nan 8.280 nan 0.000 0.521 54 F N -0.180 119.698 119.950 -0.119 0.000 2.202 54 F HA -0.267 4.256 4.527 -0.006 0.000 0.301 54 F C 1.240 176.965 175.800 -0.125 0.000 1.082 54 F CA 1.471 59.278 58.000 -0.322 0.000 1.313 54 F CB -0.576 38.201 39.000 -0.372 0.000 1.024 54 F HN 0.118 nan 8.300 nan 0.000 0.495 55 Y N 0.300 120.590 120.300 -0.017 0.000 2.529 55 Y HA 0.141 4.687 4.550 -0.007 0.000 0.290 55 Y C 0.987 176.807 175.900 -0.133 0.000 1.177 55 Y CA -0.478 57.618 58.100 -0.006 0.000 1.305 55 Y CB -1.321 37.268 38.460 0.215 0.000 1.047 55 Y HN 0.004 nan 8.280 nan 0.000 0.522 56 K N 1.649 121.966 120.400 -0.138 0.000 3.177 56 K HA -0.261 4.055 4.320 -0.006 0.000 0.266 56 K C -0.207 176.362 176.600 -0.052 0.000 0.937 56 K CA 0.887 57.064 56.287 -0.183 0.000 0.702 56 K CB -1.721 30.635 32.500 -0.239 0.000 1.365 56 K HN 0.570 nan 8.250 nan 0.000 0.466 57 N N -1.661 117.058 118.700 0.032 0.000 2.301 57 N HA 0.041 4.777 4.740 -0.006 0.000 0.247 57 N C 0.416 175.978 175.510 0.088 0.000 1.347 57 N CA -0.407 52.684 53.050 0.069 0.000 0.844 57 N CB 0.502 39.073 38.487 0.140 0.000 1.332 57 N HN 0.260 nan 8.380 nan 0.000 0.494 58 E N 0.876 121.118 120.200 0.069 0.000 2.170 58 E HA 0.078 4.424 4.350 -0.006 0.000 0.191 58 E C 1.023 177.629 176.600 0.010 0.000 0.981 58 E CA 0.583 57.034 56.400 0.085 0.000 0.830 58 E CB 0.232 30.000 29.700 0.114 0.000 0.775 58 E HN 0.349 nan 8.360 nan 0.000 0.470 59 K N 0.649 121.047 120.400 -0.002 0.000 2.147 59 K HA -0.161 4.156 4.320 -0.006 0.000 0.205 59 K C 1.874 178.456 176.600 -0.029 0.000 1.049 59 K CA 1.152 57.425 56.287 -0.023 0.000 0.936 59 K CB 0.091 32.579 32.500 -0.019 0.000 0.722 59 K HN -0.022 nan 8.250 nan 0.000 0.446 60 E N 0.130 120.321 120.200 -0.014 0.000 2.112 60 E HA -0.093 4.253 4.350 -0.006 0.000 0.190 60 E C 1.904 178.492 176.600 -0.019 0.000 0.979 60 E CA 0.635 57.022 56.400 -0.021 0.000 0.814 60 E CB 0.009 29.697 29.700 -0.020 0.000 0.762 60 E HN -0.036 nan 8.360 nan 0.000 0.460 61 V N 0.368 120.288 119.914 0.010 0.000 2.427 61 V HA -0.133 3.983 4.120 -0.006 0.000 0.248 61 V C 2.175 178.229 176.094 -0.066 0.000 1.051 61 V CA 1.925 64.240 62.300 0.026 0.000 1.048 61 V CB -0.869 31.036 31.823 0.137 0.000 0.666 61 V HN 0.424 nan 8.190 nan 0.000 0.456 62 G N -0.419 108.311 108.800 -0.117 0.000 2.408 62 G HA2 -0.212 3.744 3.960 -0.006 0.000 0.217 62 G HA3 -0.212 3.744 3.960 -0.006 0.000 0.217 62 G C 1.544 176.378 174.900 -0.111 0.000 1.150 62 G CA 0.832 45.829 45.100 -0.172 0.000 0.776 62 G HN 0.382 nan 8.290 nan 0.000 0.542 63 L N 1.384 122.561 121.223 -0.076 0.000 1.989 63 L HA 0.054 4.390 4.340 -0.006 0.000 0.211 63 L C 3.233 180.070 176.870 -0.055 0.000 1.071 63 L CA 1.966 56.770 54.840 -0.060 0.000 0.749 63 L CB -0.914 41.116 42.059 -0.048 0.000 0.890 63 L HN 0.277 nan 8.230 nan 0.000 0.431 64 A N -0.040 122.749 122.820 -0.051 0.000 1.852 64 A HA -0.293 4.024 4.320 -0.006 0.000 0.217 64 A C 2.244 179.803 177.584 -0.042 0.000 1.215 64 A CA 2.618 54.629 52.037 -0.044 0.000 0.641 64 A CB -1.176 17.804 19.000 -0.033 0.000 0.838 64 A HN 0.468 nan 8.150 nan 0.000 0.450 65 I N -1.133 119.407 120.570 -0.050 0.000 2.248 65 I HA -0.308 3.858 4.170 -0.006 0.000 0.248 65 I C 2.768 178.851 176.117 -0.057 0.000 1.107 65 I CA 1.816 63.086 61.300 -0.050 0.000 1.373 65 I CB -0.400 37.546 38.000 -0.090 0.000 1.055 65 I HN 0.289 nan 8.210 nan 0.000 0.418 66 R N -0.104 120.354 120.500 -0.071 0.000 2.115 66 R HA -0.083 4.253 4.340 -0.006 0.000 0.226 66 R C 2.582 178.857 176.300 -0.042 0.000 1.100 66 R CA 1.128 57.191 56.100 -0.061 0.000 0.980 66 R CB -0.240 30.019 30.300 -0.069 0.000 0.875 66 R HN 0.225 nan 8.270 nan 0.000 0.445 67 S N 0.543 116.220 115.700 -0.039 0.000 2.370 67 S HA -0.113 4.353 4.470 -0.006 0.000 0.226 67 S C 1.652 176.238 174.600 -0.023 0.000 1.033 67 S CA 1.318 59.500 58.200 -0.030 0.000 1.011 67 S CB 0.055 63.236 63.200 -0.031 0.000 0.852 67 S HN 0.089 nan 8.310 nan 0.000 0.457 68 K N 0.896 121.284 120.400 -0.020 0.000 2.365 68 K HA 0.187 4.504 4.320 -0.006 0.000 0.199 68 K C 1.685 178.282 176.600 -0.006 0.000 1.045 68 K CA 0.541 56.823 56.287 -0.009 0.000 0.962 68 K CB -0.362 32.138 32.500 0.001 0.000 0.759 68 K HN 0.485 nan 8.250 nan 0.000 0.469 69 I N -0.236 120.325 120.570 -0.014 0.000 2.556 69 I HA -0.087 4.079 4.170 -0.006 0.000 0.251 69 I C 2.040 178.148 176.117 -0.014 0.000 1.105 69 I CA 0.557 61.849 61.300 -0.014 0.000 1.436 69 I CB -0.219 37.768 38.000 -0.022 0.000 1.139 69 I HN -0.066 nan 8.210 nan 0.000 0.438 70 A N 1.101 123.910 122.820 -0.018 0.000 2.070 70 A HA -0.220 4.096 4.320 -0.006 0.000 0.220 70 A C 1.360 178.936 177.584 -0.013 0.000 1.159 70 A CA 2.001 54.028 52.037 -0.016 0.000 0.656 70 A CB -0.643 18.346 19.000 -0.019 0.000 0.800 70 A HN 0.606 nan 8.150 nan 0.000 0.453 71 D N -2.951 117.443 120.400 -0.011 0.000 2.463 71 D HA 0.349 4.985 4.640 -0.006 0.000 0.224 71 D C 1.099 177.395 176.300 -0.007 0.000 1.174 71 D CA 0.535 54.530 54.000 -0.009 0.000 0.829 71 D CB -0.528 40.267 40.800 -0.008 0.000 0.993 71 D HN 0.524 nan 8.370 nan 0.000 0.497 72 G N 0.206 109.002 108.800 -0.008 0.000 2.353 72 G HA2 -0.473 3.484 3.960 -0.006 0.000 0.258 72 G HA3 -0.473 3.484 3.960 -0.006 0.000 0.258 72 G C 1.423 176.319 174.900 -0.006 0.000 1.013 72 G CA 1.069 46.165 45.100 -0.008 0.000 0.622 72 G HN 0.392 nan 8.290 nan 0.000 0.535 73 T N -0.069 114.485 114.554 -0.000 0.000 2.594 73 T HA 0.024 4.370 4.350 -0.006 0.000 0.266 73 T C 1.427 176.130 174.700 0.006 0.000 1.070 73 T CA 2.754 64.859 62.100 0.008 0.000 1.166 73 T CB -0.622 68.256 68.868 0.017 0.000 0.862 73 T HN 1.757 nan 8.240 nan 0.000 0.436 74 V N -2.380 117.538 119.914 0.006 0.000 3.141 74 V HA 0.722 4.838 4.120 -0.006 0.000 0.312 74 V C -0.899 175.195 176.094 0.001 0.000 1.157 74 V CA -1.556 60.748 62.300 0.007 0.000 1.041 74 V CB 2.482 34.325 31.823 0.033 0.000 1.071 74 V HN 0.028 nan 8.190 nan 0.000 0.441 75 K N -0.067 120.334 120.400 0.001 0.000 2.185 75 K HA 0.539 4.855 4.320 -0.006 0.000 0.240 75 K C 0.755 177.367 176.600 0.021 0.000 0.983 75 K CA -0.932 55.359 56.287 0.006 0.000 0.873 75 K CB 1.840 34.343 32.500 0.004 0.000 1.118 75 K HN 0.748 nan 8.250 nan 0.000 0.441 76 R N 1.579 122.091 120.500 0.019 0.000 2.117 76 R HA -0.164 4.173 4.340 -0.006 0.000 0.243 76 R C 1.299 177.636 176.300 0.061 0.000 1.143 76 R CA 2.014 58.123 56.100 0.015 0.000 0.968 76 R CB -0.020 30.283 30.300 0.005 0.000 0.863 76 R HN 0.635 nan 8.270 nan 0.000 0.444 77 E N -0.278 119.975 120.200 0.087 0.000 2.481 77 E HA -0.081 4.265 4.350 -0.006 0.000 0.195 77 E C 0.455 177.123 176.600 0.114 0.000 1.047 77 E CA 0.575 57.050 56.400 0.124 0.000 0.867 77 E CB -0.002 29.766 29.700 0.113 0.000 0.858 77 E HN 0.440 nan 8.360 nan 0.000 0.513 78 D N 0.896 121.345 120.400 0.082 0.000 2.194 78 D HA 0.024 4.660 4.640 -0.006 0.000 0.204 78 D C 0.796 177.191 176.300 0.159 0.000 0.964 78 D CA 0.315 54.366 54.000 0.084 0.000 0.846 78 D CB 0.416 41.231 40.800 0.026 0.000 0.962 78 D HN 0.153 nan 8.370 nan 0.000 0.490 79 I N 1.011 121.671 120.570 0.151 0.000 2.474 79 I HA 0.084 4.250 4.170 -0.006 0.000 0.287 79 I C -0.197 176.074 176.117 0.257 0.000 1.048 79 I CA -0.384 61.038 61.300 0.204 0.000 1.383 79 I CB 0.464 38.538 38.000 0.124 0.000 1.412 79 I HN -0.182 nan 8.210 nan 0.000 0.531 80 F N 8.488 128.560 119.950 0.204 0.000 2.434 80 F HA 0.309 4.832 4.527 -0.007 0.000 0.367 80 F C -0.825 175.112 175.800 0.228 0.000 1.093 80 F CA -0.850 57.251 58.000 0.169 0.000 1.085 80 F CB 0.496 39.554 39.000 0.097 0.000 1.322 80 F HN 0.318 nan 8.300 nan 0.000 0.452 81 Y N 4.451 124.727 120.300 -0.039 0.000 2.320 81 Y HA 0.569 5.117 4.550 -0.004 0.000 0.334 81 Y C -0.354 175.562 175.900 0.026 0.000 1.055 81 Y CA -0.440 57.703 58.100 0.073 0.000 1.143 81 Y CB 1.175 39.617 38.460 -0.030 0.000 1.193 81 Y HN 0.487 nan 8.280 nan 0.000 0.477 82 T N 4.848 119.133 114.554 -0.448 0.000 2.855 82 T HA 0.549 4.895 4.350 -0.006 0.000 0.281 82 T C -0.929 173.410 174.700 -0.601 0.000 1.007 82 T CA -0.603 61.310 62.100 -0.312 0.000 1.009 82 T CB 1.384 70.292 68.868 0.067 0.000 0.983 82 T HN 0.620 nan 8.240 nan 0.000 0.455 83 S N 1.648 117.203 115.700 -0.241 0.000 2.732 83 S HA 0.768 5.234 4.470 -0.006 0.000 0.293 83 S C -1.827 172.847 174.600 0.122 0.000 1.159 83 S CA -0.876 57.283 58.200 -0.068 0.000 0.847 83 S CB 1.118 64.376 63.200 0.097 0.000 1.169 83 S HN 0.626 nan 8.310 nan 0.000 0.501 84 K N 1.357 121.845 120.400 0.147 0.000 2.535 84 K HA 0.391 4.707 4.320 -0.006 0.000 0.251 84 K C -1.716 174.948 176.600 0.106 0.000 0.942 84 K CA -0.813 55.453 56.287 -0.035 0.000 0.798 84 K CB 1.831 34.163 32.500 -0.281 0.000 1.267 84 K HN 0.425 nan 8.250 nan 0.000 0.434 85 L N 3.990 125.078 121.223 -0.225 0.000 2.530 85 L HA 0.085 4.421 4.340 -0.006 0.000 0.273 85 L C -0.077 177.019 176.870 0.376 0.000 1.141 85 L CA 0.183 55.019 54.840 -0.007 0.000 0.905 85 L CB -0.090 41.832 42.059 -0.228 0.000 1.202 85 L HN 0.633 nan 8.230 nan 0.000 0.473 86 W N 5.862 127.374 121.300 0.353 0.000 2.148 86 W HA 0.024 4.681 4.660 -0.006 0.000 0.347 86 W C 0.872 177.692 176.519 0.501 0.000 1.288 86 W CA -0.737 56.905 57.345 0.494 0.000 1.252 86 W CB 0.991 30.837 29.460 0.643 0.000 1.156 86 W HN 0.713 nan 8.180 nan 0.000 0.580 87 C N 1.648 120.242 119.300 -1.176 0.000 2.466 87 C HA -0.128 4.328 4.460 -0.006 0.000 0.283 87 C C 2.139 176.840 174.990 -0.482 0.000 1.472 87 C CA 1.120 59.602 59.018 -0.893 0.000 1.765 87 C CB -2.292 24.808 27.740 -1.065 0.000 1.724 87 C HN 0.690 nan 8.230 nan 0.000 0.560 88 T N -3.147 111.333 114.554 -0.123 0.000 3.107 88 T HA 0.213 4.559 4.350 -0.006 0.000 0.249 88 T C 0.437 174.920 174.700 -0.362 0.000 1.096 88 T CA 0.336 62.342 62.100 -0.157 0.000 1.012 88 T CB -0.485 68.310 68.868 -0.121 0.000 0.977 88 T HN 0.473 nan 8.240 nan 0.000 0.527 89 F N 0.260 120.282 119.950 0.120 0.000 2.805 89 F HA 0.435 4.959 4.527 -0.005 0.000 0.317 89 F C 1.542 177.464 175.800 0.204 0.000 1.146 89 F CA -1.126 56.954 58.000 0.134 0.000 1.265 89 F CB -0.352 38.709 39.000 0.102 0.000 0.992 89 F HN 0.271 nan 8.300 nan 0.000 0.511 90 H N -0.144 119.002 119.070 0.126 0.000 2.521 90 H HA 0.073 4.625 4.556 -0.006 0.000 0.286 90 H C 0.879 176.265 175.328 0.097 0.000 1.034 90 H CA 0.232 56.338 56.048 0.097 0.000 1.278 90 H CB 0.342 30.134 29.762 0.050 0.000 1.386 90 H HN 0.073 nan 8.280 nan 0.000 0.567 91 R N 1.575 122.198 120.500 0.205 0.000 2.370 91 R HA -0.019 4.318 4.340 -0.006 0.000 0.309 91 R C -1.783 174.593 176.300 0.127 0.000 1.059 91 R CA -1.531 54.650 56.100 0.135 0.000 0.981 91 R CB 0.481 30.838 30.300 0.096 0.000 0.972 91 R HN 0.160 nan 8.270 nan 0.000 0.437 92 P HA -0.299 nan 4.420 nan 0.000 0.217 92 P C 1.122 178.474 177.300 0.086 0.000 1.162 92 P CA 1.436 64.585 63.100 0.082 0.000 0.901 92 P CB 0.117 31.855 31.700 0.064 0.000 0.793 93 E N -0.002 120.247 120.200 0.082 0.000 2.409 93 E HA -0.145 4.202 4.350 -0.006 0.000 0.198 93 E C 1.588 178.253 176.600 0.109 0.000 1.024 93 E CA 1.022 57.470 56.400 0.079 0.000 0.861 93 E CB -0.930 28.809 29.700 0.065 0.000 0.788 93 E HN 0.307 nan 8.360 nan 0.000 0.521 94 L N 0.377 121.689 121.223 0.149 0.000 2.529 94 L HA 0.039 4.375 4.340 -0.006 0.000 0.223 94 L C 2.318 179.327 176.870 0.232 0.000 1.113 94 L CA -0.102 54.877 54.840 0.233 0.000 0.861 94 L CB 0.266 42.514 42.059 0.316 0.000 1.012 94 L HN -0.069 nan 8.230 nan 0.000 0.461 95 V N 0.168 120.186 119.914 0.173 0.000 2.237 95 V HA -0.303 3.814 4.120 -0.006 0.000 0.245 95 V C 2.612 178.786 176.094 0.134 0.000 1.046 95 V CA 2.100 64.494 62.300 0.157 0.000 1.007 95 V CB -0.598 31.292 31.823 0.111 0.000 0.638 95 V HN 0.463 nan 8.190 nan 0.000 0.445 96 R N 0.721 121.274 120.500 0.088 0.000 2.083 96 R HA -0.151 4.185 4.340 -0.006 0.000 0.237 96 R C -0.080 176.230 176.300 0.016 0.000 1.137 96 R CA 2.044 58.170 56.100 0.044 0.000 0.951 96 R CB -1.340 28.976 30.300 0.026 0.000 0.851 96 R HN 0.419 nan 8.270 nan 0.000 0.434 97 P HA -0.086 nan 4.420 nan 0.000 0.220 97 P C 1.051 178.331 177.300 -0.033 0.000 1.148 97 P CA 1.214 64.327 63.100 0.021 0.000 0.803 97 P CB 0.041 31.780 31.700 0.065 0.000 0.782 98 S N -0.674 114.980 115.700 -0.077 0.000 2.355 98 S HA -0.140 4.326 4.470 -0.006 0.000 0.222 98 S C 1.739 176.236 174.600 -0.170 0.000 1.031 98 S CA 1.025 59.048 58.200 -0.295 0.000 0.993 98 S CB -0.987 61.893 63.200 -0.534 0.000 0.859 98 S HN -0.010 nan 8.310 nan 0.000 0.453 99 L N 1.896 123.047 121.223 -0.121 0.000 2.093 99 L HA 0.069 4.406 4.340 -0.006 0.000 0.208 99 L C 2.011 178.752 176.870 -0.214 0.000 1.085 99 L CA 1.961 56.606 54.840 -0.326 0.000 0.755 99 L CB -0.848 40.852 42.059 -0.598 0.000 0.904 99 L HN 0.331 nan 8.230 nan 0.000 0.435 100 E N -0.709 119.419 120.200 -0.121 0.000 2.268 100 E HA -0.236 4.110 4.350 -0.006 0.000 0.195 100 E C 1.579 178.147 176.600 -0.052 0.000 0.995 100 E CA 1.057 57.412 56.400 -0.075 0.000 0.836 100 E CB -0.126 29.551 29.700 -0.038 0.000 0.763 100 E HN 0.626 nan 8.360 nan 0.000 0.491 101 D N 0.260 120.629 120.400 -0.052 0.000 2.123 101 D HA -0.092 4.545 4.640 -0.006 0.000 0.200 101 D C 1.927 178.234 176.300 0.012 0.000 0.976 101 D CA 1.134 55.128 54.000 -0.010 0.000 0.831 101 D CB 0.057 40.856 40.800 -0.002 0.000 0.974 101 D HN -0.120 nan 8.370 nan 0.000 0.469 102 S N -0.505 115.199 115.700 0.008 0.000 2.356 102 S HA -0.101 4.365 4.470 -0.006 0.000 0.223 102 S C 2.068 176.667 174.600 -0.002 0.000 1.032 102 S CA 0.820 59.045 58.200 0.042 0.000 1.005 102 S CB -0.352 62.871 63.200 0.039 0.000 0.867 102 S HN 0.314 nan 8.310 nan 0.000 0.449 103 L N 1.300 122.491 121.223 -0.053 0.000 2.043 103 L HA -0.181 4.156 4.340 -0.006 0.000 0.212 103 L C 2.529 179.366 176.870 -0.055 0.000 1.075 103 L CA 1.445 56.244 54.840 -0.069 0.000 0.752 103 L CB -0.501 41.512 42.059 -0.077 0.000 0.891 103 L HN 0.263 nan 8.230 nan 0.000 0.432 104 K N 0.509 120.889 120.400 -0.033 0.000 2.097 104 K HA -0.149 4.167 4.320 -0.006 0.000 0.205 104 K C 1.798 178.384 176.600 -0.023 0.000 1.050 104 K CA 1.516 57.789 56.287 -0.023 0.000 0.938 104 K CB -0.036 32.460 32.500 -0.007 0.000 0.718 104 K HN 0.412 nan 8.250 nan 0.000 0.442 105 N N 0.300 118.993 118.700 -0.012 0.000 2.142 105 N HA -0.121 4.616 4.740 -0.006 0.000 0.186 105 N C 1.716 177.200 175.510 -0.044 0.000 1.023 105 N CA 0.932 53.975 53.050 -0.012 0.000 0.852 105 N CB -0.011 38.485 38.487 0.015 0.000 0.998 105 N HN 0.088 nan 8.380 nan 0.000 0.424 106 L N 0.951 122.132 121.223 -0.070 0.000 2.376 106 L HA -0.049 4.287 4.340 -0.006 0.000 0.219 106 L C 0.322 177.109 176.870 -0.137 0.000 1.133 106 L CA 0.544 55.299 54.840 -0.142 0.000 0.816 106 L CB -0.290 41.626 42.059 -0.238 0.000 0.933 106 L HN 0.188 nan 8.230 nan 0.000 0.449 107 Q N 0.321 120.063 119.800 -0.096 0.000 2.434 107 Q HA -0.208 4.128 4.340 -0.006 0.000 0.299 107 Q C -0.675 175.257 176.000 -0.114 0.000 1.286 107 Q CA 0.429 56.181 55.803 -0.085 0.000 0.872 107 Q CB -1.617 27.081 28.738 -0.066 0.000 1.193 107 Q HN 0.475 nan 8.270 nan 0.000 0.466 108 L N -1.129 120.007 121.223 -0.146 0.000 2.303 108 L HA 0.350 4.686 4.340 -0.006 0.000 0.266 108 L C 1.101 177.892 176.870 -0.132 0.000 1.011 108 L CA -1.017 53.717 54.840 -0.178 0.000 0.818 108 L CB 1.019 42.901 42.059 -0.295 0.000 1.326 108 L HN -0.045 nan 8.230 nan 0.000 0.435 109 D N -0.304 120.034 120.400 -0.104 0.000 2.277 109 D HA -0.000 4.636 4.640 -0.006 0.000 0.208 109 D C -0.482 175.886 176.300 0.114 0.000 0.962 109 D CA 1.399 55.416 54.000 0.029 0.000 0.865 109 D CB 0.286 41.168 40.800 0.137 0.000 0.939 109 D HN 0.444 nan 8.370 nan 0.000 0.510 110 Y N -1.827 118.429 120.300 -0.074 0.000 2.689 110 Y HA 0.468 5.014 4.550 -0.007 0.000 0.333 110 Y C -0.840 175.016 175.900 -0.072 0.000 1.208 110 Y CA -1.682 56.363 58.100 -0.092 0.000 1.055 110 Y CB 0.964 39.361 38.460 -0.104 0.000 1.304 110 Y HN -0.242 nan 8.280 nan 0.000 0.455 111 V N -1.535 118.376 119.914 -0.006 0.000 2.630 111 V HA 0.500 4.616 4.120 -0.006 0.000 0.305 111 V C -0.590 175.516 176.094 0.020 0.000 1.046 111 V CA -0.444 61.846 62.300 -0.017 0.000 0.934 111 V CB 1.812 33.634 31.823 -0.001 0.000 1.003 111 V HN 0.929 nan 8.190 nan 0.000 0.451 112 D N 1.794 122.079 120.400 -0.192 0.000 2.289 112 D HA 0.206 4.843 4.640 -0.006 0.000 0.207 112 D C -0.006 175.985 176.300 -0.516 0.000 0.966 112 D CA 0.977 54.698 54.000 -0.466 0.000 0.868 112 D CB 0.282 40.363 40.800 -1.198 0.000 0.943 112 D HN 0.434 nan 8.370 nan 0.000 0.514 113 L N 0.099 121.129 121.223 -0.322 0.000 2.516 113 L HA 0.374 4.710 4.340 -0.006 0.000 0.267 113 L C -2.149 174.757 176.870 0.059 0.000 0.957 113 L CA -1.114 53.681 54.840 -0.074 0.000 0.860 113 L CB 1.510 43.635 42.059 0.110 0.000 1.265 113 L HN -0.184 nan 8.230 nan 0.000 0.403 114 Y N 5.972 126.217 120.300 -0.093 0.000 2.341 114 Y HA 0.748 5.295 4.550 -0.005 0.000 0.338 114 Y C -0.448 175.423 175.900 -0.048 0.000 0.965 114 Y CA -1.592 56.463 58.100 -0.074 0.000 1.108 114 Y CB 1.399 39.812 38.460 -0.077 0.000 1.180 114 Y HN 0.600 nan 8.280 nan 0.000 0.458 115 I N 3.770 124.225 120.570 -0.191 0.000 2.785 115 I HA 0.592 4.758 4.170 -0.006 0.000 0.302 115 I C -1.028 174.938 176.117 -0.252 0.000 1.069 115 I CA -1.232 59.962 61.300 -0.178 0.000 1.045 115 I CB 2.511 40.468 38.000 -0.071 0.000 1.236 115 I HN 0.421 nan 8.210 nan 0.000 0.429 116 I N 3.349 123.856 120.570 -0.106 0.000 2.471 116 I HA 0.087 4.254 4.170 -0.006 0.000 0.286 116 I C 1.083 177.285 176.117 0.142 0.000 1.079 116 I CA 0.164 61.467 61.300 0.004 0.000 1.398 116 I CB 0.593 38.666 38.000 0.121 0.000 1.403 116 I HN 0.767 nan 8.210 nan 0.000 0.530 117 H N 5.525 124.651 119.070 0.094 0.000 2.363 117 H HA 0.129 4.682 4.556 -0.006 0.000 0.301 117 H C -0.251 174.990 175.328 -0.146 0.000 1.074 117 H CA 1.031 57.104 56.048 0.042 0.000 1.354 117 H CB 0.467 30.366 29.762 0.228 0.000 1.397 117 H HN 0.446 nan 8.280 nan 0.000 0.516 118 F N -1.548 118.550 119.950 0.247 0.000 2.613 118 F HA 0.268 4.791 4.527 -0.006 0.000 0.310 118 F C -1.749 174.052 175.800 0.002 0.000 1.085 118 F CA -2.339 55.687 58.000 0.043 0.000 0.945 118 F CB 1.998 40.887 39.000 -0.184 0.000 1.298 118 F HN -0.103 nan 8.300 nan 0.000 0.455 119 P HA 0.013 nan 4.420 nan 0.000 0.245 119 P C -0.016 177.121 177.300 -0.272 0.000 1.212 119 P CA 0.509 63.352 63.100 -0.430 0.000 0.774 119 P CB -0.236 30.798 31.700 -1.110 0.000 0.999 120 T N -1.765 112.552 114.554 -0.395 0.000 2.738 120 T HA 0.676 5.022 4.350 -0.006 0.000 0.298 120 T C 0.310 174.587 174.700 -0.705 0.000 0.962 120 T CA -0.832 60.746 62.100 -0.870 0.000 0.972 120 T CB 1.164 69.342 68.868 -1.151 0.000 0.928 120 T HN 0.084 nan 8.240 nan 0.000 0.474 121 A N 4.730 127.271 122.820 -0.464 0.000 2.371 121 A HA 0.721 5.037 4.320 -0.006 0.000 0.257 121 A C 0.026 177.557 177.584 -0.090 0.000 1.089 121 A CA -0.721 51.030 52.037 -0.476 0.000 0.794 121 A CB 0.161 19.088 19.000 -0.123 0.000 1.029 121 A HN 0.937 nan 8.150 nan 0.000 0.488 122 L N 1.118 122.253 121.223 -0.147 0.000 2.309 122 L HA 0.456 4.793 4.340 -0.006 0.000 0.261 122 L C 0.111 176.984 176.870 0.005 0.000 1.021 122 L CA -1.296 53.569 54.840 0.042 0.000 0.823 122 L CB 1.341 43.444 42.059 0.073 0.000 1.366 122 L HN 0.528 nan 8.230 nan 0.000 0.423 123 K N 1.753 122.176 120.400 0.039 0.000 2.412 123 K HA 0.210 4.526 4.320 -0.006 0.000 0.284 123 K C -2.271 174.309 176.600 -0.034 0.000 1.046 123 K CA -1.319 54.970 56.287 0.003 0.000 0.999 123 K CB 0.580 33.084 32.500 0.007 0.000 0.941 123 K HN 0.201 nan 8.250 nan 0.000 0.474 124 P HA 0.073 nan 4.420 nan 0.000 0.272 124 P C 0.331 177.570 177.300 -0.101 0.000 1.248 124 P CA 0.095 63.103 63.100 -0.154 0.000 0.799 124 P CB 0.530 32.151 31.700 -0.130 0.000 0.997 125 G N -1.803 106.918 108.800 -0.132 0.000 2.280 125 G HA2 -0.108 3.849 3.960 -0.006 0.000 0.277 125 G HA3 -0.108 3.849 3.960 -0.006 0.000 0.277 125 G C 0.253 175.144 174.900 -0.013 0.000 1.288 125 G CA -0.259 44.812 45.100 -0.048 0.000 1.075 125 G HN 0.316 nan 8.290 nan 0.000 0.480 126 V N 1.518 121.451 119.914 0.032 0.000 3.235 126 V HA 0.178 4.294 4.120 -0.006 0.000 0.259 126 V C 1.181 177.327 176.094 0.087 0.000 1.133 126 V CA 1.784 64.125 62.300 0.070 0.000 1.128 126 V CB -0.280 31.579 31.823 0.060 0.000 0.757 126 V HN 0.498 nan 8.190 nan 0.000 0.469 127 E N -0.332 119.913 120.200 0.075 0.000 2.343 127 E HA 0.231 4.577 4.350 -0.006 0.000 0.269 127 E C 0.599 177.285 176.600 0.143 0.000 1.047 127 E CA -0.266 56.187 56.400 0.089 0.000 0.874 127 E CB 1.986 31.729 29.700 0.071 0.000 1.033 127 E HN 0.167 nan 8.360 nan 0.000 0.409 128 I N 1.552 122.207 120.570 0.141 0.000 2.277 128 I HA -0.097 4.069 4.170 -0.006 0.000 0.243 128 I C 1.009 177.333 176.117 0.346 0.000 1.094 128 I CA 0.994 62.415 61.300 0.202 0.000 1.393 128 I CB 0.294 38.302 38.000 0.012 0.000 1.078 128 I HN 0.386 nan 8.210 nan 0.000 0.417 129 I N 2.907 123.610 120.570 0.221 0.000 2.460 129 I HA 0.236 4.403 4.170 -0.006 0.000 0.277 129 I C -2.309 173.884 176.117 0.128 0.000 1.057 129 I CA -1.890 59.535 61.300 0.209 0.000 1.179 129 I CB 0.838 38.885 38.000 0.079 0.000 1.329 129 I HN -0.093 nan 8.210 nan 0.000 0.478 130 P HA 0.122 nan 4.420 nan 0.000 0.268 130 P C -0.357 176.969 177.300 0.044 0.000 1.204 130 P CA 0.164 63.306 63.100 0.070 0.000 0.768 130 P CB 0.927 32.662 31.700 0.057 0.000 0.842 131 T N -1.010 113.554 114.554 0.017 0.000 2.906 131 T HA 0.520 4.867 4.350 -0.006 0.000 0.295 131 T C -0.280 174.410 174.700 -0.016 0.000 1.075 131 T CA -0.863 61.226 62.100 -0.019 0.000 1.005 131 T CB 1.325 70.169 68.868 -0.039 0.000 1.136 131 T HN 0.289 nan 8.240 nan 0.000 0.498 132 D N 0.560 120.938 120.400 -0.036 0.000 2.425 132 D HA 0.134 4.771 4.640 -0.006 0.000 0.274 132 D C 1.448 177.772 176.300 0.040 0.000 1.242 132 D CA -0.658 53.334 54.000 -0.013 0.000 1.060 132 D CB 0.257 41.033 40.800 -0.041 0.000 1.112 132 D HN 0.656 nan 8.370 nan 0.000 0.561 133 E N -0.745 119.480 120.200 0.042 0.000 2.492 133 E HA -0.216 4.130 4.350 -0.006 0.000 0.204 133 E C -0.182 176.510 176.600 0.153 0.000 1.073 133 E CA 1.150 57.590 56.400 0.067 0.000 0.887 133 E CB -0.572 29.145 29.700 0.029 0.000 0.813 133 E HN 0.584 nan 8.360 nan 0.000 0.562 134 H N -3.001 116.055 119.070 -0.023 0.000 2.950 134 H HA 0.383 4.936 4.556 -0.006 0.000 0.307 134 H C 1.001 176.319 175.328 -0.017 0.000 1.403 134 H CA 0.319 56.358 56.048 -0.015 0.000 1.145 134 H CB 1.063 30.819 29.762 -0.010 0.000 1.844 134 H HN -0.081 nan 8.280 nan 0.000 0.515 135 G N 1.675 109.807 108.800 -1.114 0.000 3.366 135 G HA2 -0.424 3.533 3.960 -0.006 0.000 0.394 135 G HA3 -0.424 3.533 3.960 -0.006 0.000 0.394 135 G C 0.620 175.339 174.900 -0.302 0.000 2.158 135 G CA 1.668 46.240 45.100 -0.880 0.000 2.452 135 G HN 0.765 nan 8.290 nan 0.000 0.920 136 K N 1.735 122.015 120.400 -0.200 0.000 2.322 136 K HA 0.568 4.884 4.320 -0.006 0.000 0.283 136 K C 0.890 177.403 176.600 -0.145 0.000 1.042 136 K CA -0.031 56.166 56.287 -0.150 0.000 0.958 136 K CB 0.557 32.937 32.500 -0.200 0.000 0.984 136 K HN 0.609 nan 8.250 nan 0.000 0.473 137 A N 4.612 127.399 122.820 -0.054 0.000 2.536 137 A HA 0.096 4.412 4.320 -0.006 0.000 0.234 137 A C 0.043 177.490 177.584 -0.228 0.000 1.076 137 A CA 0.143 52.184 52.037 0.007 0.000 0.769 137 A CB -0.093 19.088 19.000 0.303 0.000 1.020 137 A HN 0.801 nan 8.150 nan 0.000 0.508 138 I N 1.890 122.396 120.570 -0.106 0.000 2.312 138 I HA 0.250 4.416 4.170 -0.006 0.000 0.290 138 I C -0.710 175.415 176.117 0.013 0.000 1.008 138 I CA -0.390 60.809 61.300 -0.169 0.000 1.226 138 I CB 0.530 38.483 38.000 -0.077 0.000 1.371 138 I HN 0.397 nan 8.210 nan 0.000 0.468 139 F N 3.928 123.852 119.950 -0.042 0.000 2.444 139 F HA 0.307 4.830 4.527 -0.006 0.000 0.331 139 F C 0.553 176.301 175.800 -0.086 0.000 1.167 139 F CA -0.609 57.339 58.000 -0.088 0.000 1.262 139 F CB 0.152 38.959 39.000 -0.321 0.000 1.196 139 F HN 0.405 nan 8.300 nan 0.000 0.583 140 D N -0.797 119.693 120.400 0.149 0.000 2.601 140 D HA 0.380 5.016 4.640 -0.006 0.000 0.230 140 D C -1.295 175.032 176.300 0.045 0.000 1.106 140 D CA -0.486 53.552 54.000 0.064 0.000 0.873 140 D CB 1.898 42.725 40.800 0.046 0.000 1.515 140 D HN 0.396 nan 8.370 nan 0.000 0.468 141 T N 1.392 115.962 114.554 0.025 0.000 2.874 141 T HA 0.500 4.846 4.350 -0.006 0.000 0.321 141 T C -0.531 174.199 174.700 0.050 0.000 1.075 141 T CA -0.515 61.599 62.100 0.024 0.000 0.966 141 T CB 0.590 69.456 68.868 -0.004 0.000 1.001 141 T HN 0.148 nan 8.240 nan 0.000 0.476 142 V N 2.859 122.822 119.914 0.082 0.000 2.588 142 V HA 0.338 4.454 4.120 -0.006 0.000 0.304 142 V C -0.150 176.004 176.094 0.101 0.000 1.042 142 V CA -1.149 61.211 62.300 0.099 0.000 0.877 142 V CB 2.068 33.977 31.823 0.143 0.000 0.996 142 V HN 0.784 nan 8.190 nan 0.000 0.425 143 D N 2.853 123.301 120.400 0.081 0.000 2.417 143 D HA 0.143 4.779 4.640 -0.006 0.000 0.250 143 D C 0.969 177.324 176.300 0.093 0.000 1.166 143 D CA 0.291 54.334 54.000 0.071 0.000 0.881 143 D CB 0.989 41.825 40.800 0.060 0.000 1.164 143 D HN 0.460 nan 8.370 nan 0.000 0.467 144 I N 2.905 123.526 120.570 0.085 0.000 2.264 144 I HA -0.338 3.828 4.170 -0.006 0.000 0.248 144 I C 2.139 178.354 176.117 0.164 0.000 1.111 144 I CA 0.856 62.223 61.300 0.112 0.000 1.382 144 I CB 0.090 38.138 38.000 0.079 0.000 1.060 144 I HN 0.595 nan 8.210 nan 0.000 0.418 145 C N 0.212 119.594 119.300 0.137 0.000 2.422 145 C HA -0.131 4.325 4.460 -0.006 0.000 0.279 145 C C 3.024 178.133 174.990 0.199 0.000 1.305 145 C CA 0.856 59.980 59.018 0.178 0.000 1.757 145 C CB -1.427 26.378 27.740 0.109 0.000 1.962 145 C HN 0.612 nan 8.230 nan 0.000 0.499 146 A N 0.293 123.195 122.820 0.137 0.000 1.874 146 A HA -0.098 4.219 4.320 -0.006 0.000 0.214 146 A C 2.192 179.841 177.584 0.109 0.000 1.189 146 A CA 2.121 54.223 52.037 0.109 0.000 0.615 146 A CB -1.152 17.898 19.000 0.083 0.000 0.830 146 A HN 0.497 nan 8.150 nan 0.000 0.443 147 T N -0.972 113.647 114.554 0.109 0.000 2.685 147 T HA -0.240 4.107 4.350 -0.006 0.000 0.268 147 T C 1.595 176.355 174.700 0.100 0.000 1.034 147 T CA 1.423 63.566 62.100 0.072 0.000 1.149 147 T CB -0.408 68.450 68.868 -0.017 0.000 0.860 147 T HN 0.680 nan 8.240 nan 0.000 0.449 148 W N 1.857 123.157 121.300 0.000 0.000 2.358 148 W HA -0.127 4.529 4.660 -0.006 0.000 0.303 148 W C 1.989 178.526 176.519 0.031 0.000 1.208 148 W CA 1.266 58.616 57.345 0.009 0.000 1.274 148 W CB -0.112 29.360 29.460 0.021 0.000 1.138 148 W HN 0.428 nan 8.180 nan 0.000 0.515 149 E N 0.337 120.575 120.200 0.064 0.000 2.077 149 E HA -0.189 4.157 4.350 -0.006 0.000 0.193 149 E C 2.342 178.894 176.600 -0.080 0.000 0.989 149 E CA 1.316 57.702 56.400 -0.023 0.000 0.800 149 E CB -0.504 29.223 29.700 0.044 0.000 0.746 149 E HN 0.215 nan 8.360 nan 0.000 0.452 150 A N 1.107 123.903 122.820 -0.040 0.000 2.019 150 A HA -0.177 4.139 4.320 -0.006 0.000 0.219 150 A C 2.123 179.663 177.584 -0.075 0.000 1.164 150 A CA 1.214 53.235 52.037 -0.027 0.000 0.644 150 A CB -0.272 18.737 19.000 0.016 0.000 0.805 150 A HN 0.131 nan 8.150 nan 0.000 0.449 151 M N -0.993 118.491 119.600 -0.194 0.000 2.193 151 M HA -0.059 4.418 4.480 -0.006 0.000 0.265 151 M C 1.843 177.968 176.300 -0.293 0.000 1.071 151 M CA 1.167 56.303 55.300 -0.273 0.000 1.140 151 M CB -1.206 31.096 32.600 -0.498 0.000 1.369 151 M HN 0.508 nan 8.290 nan 0.000 0.423 152 E N 0.605 120.584 120.200 -0.369 0.000 2.130 152 E HA -0.219 4.128 4.350 -0.006 0.000 0.196 152 E C 1.935 178.568 176.600 0.056 0.000 0.998 152 E CA 1.290 57.651 56.400 -0.064 0.000 0.806 152 E CB -0.076 29.573 29.700 -0.085 0.000 0.738 152 E HN 0.419 nan 8.360 nan 0.000 0.459 153 K N -0.253 120.135 120.400 -0.020 0.000 2.228 153 K HA -0.035 4.281 4.320 -0.006 0.000 0.202 153 K C 2.012 178.616 176.600 0.007 0.000 1.051 153 K CA 0.497 56.791 56.287 0.012 0.000 0.960 153 K CB 0.049 32.549 32.500 -0.000 0.000 0.743 153 K HN 0.140 nan 8.250 nan 0.000 0.458 154 C N 0.694 119.986 119.300 -0.014 0.000 2.453 154 C HA -0.078 4.378 4.460 -0.006 0.000 0.277 154 C C 2.458 177.422 174.990 -0.043 0.000 1.262 154 C CA 0.685 59.694 59.018 -0.015 0.000 1.718 154 C CB -0.399 27.359 27.740 0.029 0.000 2.031 154 C HN 0.498 nan 8.230 nan 0.000 0.480 155 K N 0.827 121.180 120.400 -0.079 0.000 2.020 155 K HA -0.214 4.103 4.320 -0.006 0.000 0.212 155 K C 1.558 178.119 176.600 -0.066 0.000 1.050 155 K CA 2.166 58.364 56.287 -0.149 0.000 0.929 155 K CB -0.270 31.998 32.500 -0.387 0.000 0.714 155 K HN 0.410 nan 8.250 nan 0.000 0.443 156 D N -0.061 120.369 120.400 0.050 0.000 2.178 156 D HA -0.130 4.506 4.640 -0.006 0.000 0.201 156 D C 1.584 177.898 176.300 0.023 0.000 0.980 156 D CA 1.262 55.314 54.000 0.087 0.000 0.842 156 D CB -0.115 40.758 40.800 0.121 0.000 0.948 156 D HN 0.385 nan 8.370 nan 0.000 0.472 157 A N -0.134 122.688 122.820 0.004 0.000 2.209 157 A HA 0.267 4.583 4.320 -0.006 0.000 0.212 157 A C 1.899 179.467 177.584 -0.026 0.000 1.158 157 A CA 1.404 53.436 52.037 -0.009 0.000 0.742 157 A CB -0.345 18.649 19.000 -0.009 0.000 0.790 157 A HN 0.282 nan 8.150 nan 0.000 0.472 158 G N -1.178 107.594 108.800 -0.047 0.000 2.162 158 G HA2 -0.305 3.651 3.960 -0.006 0.000 0.260 158 G HA3 -0.305 3.651 3.960 -0.006 0.000 0.260 158 G C 0.871 175.732 174.900 -0.066 0.000 0.976 158 G CA 0.564 45.615 45.100 -0.082 0.000 0.655 158 G HN 0.436 nan 8.290 nan 0.000 0.533 159 L N -0.351 120.848 121.223 -0.040 0.000 2.083 159 L HA 0.277 4.614 4.340 -0.006 0.000 0.209 159 L C 1.762 178.624 176.870 -0.014 0.000 1.083 159 L CA 1.584 56.409 54.840 -0.025 0.000 0.752 159 L CB -0.322 41.698 42.059 -0.065 0.000 0.899 159 L HN 0.623 nan 8.230 nan 0.000 0.433 160 A N -0.953 121.834 122.820 -0.055 0.000 2.335 160 A HA 0.397 4.713 4.320 -0.006 0.000 0.304 160 A C 0.471 177.973 177.584 -0.136 0.000 1.118 160 A CA -0.704 51.297 52.037 -0.059 0.000 0.757 160 A CB 1.140 20.122 19.000 -0.029 0.000 1.188 160 A HN -0.108 nan 8.150 nan 0.000 0.460 161 K N 0.781 121.060 120.400 -0.202 0.000 2.097 161 K HA 0.061 4.377 4.320 -0.006 0.000 0.205 161 K C 0.359 176.732 176.600 -0.377 0.000 1.050 161 K CA 1.113 57.155 56.287 -0.408 0.000 0.938 161 K CB -0.058 31.997 32.500 -0.742 0.000 0.718 161 K HN 0.542 nan 8.250 nan 0.000 0.442 162 S N 0.030 115.570 115.700 -0.267 0.000 2.570 162 S HA 0.634 5.100 4.470 -0.006 0.000 0.286 162 S C -0.378 174.173 174.600 -0.082 0.000 1.099 162 S CA -0.936 57.178 58.200 -0.144 0.000 0.913 162 S CB 2.001 65.171 63.200 -0.050 0.000 1.085 162 S HN 0.257 nan 8.310 nan 0.000 0.480 163 I N -0.963 119.570 120.570 -0.061 0.000 2.730 163 I HA 1.038 5.204 4.170 -0.006 0.000 0.298 163 I C 0.027 176.225 176.117 0.134 0.000 1.089 163 I CA -0.658 60.618 61.300 -0.040 0.000 1.041 163 I CB 1.896 39.743 38.000 -0.254 0.000 1.235 163 I HN 0.752 nan 8.210 nan 0.000 0.423 164 G N 3.461 112.353 108.800 0.152 0.000 2.753 164 G HA2 0.694 4.651 3.960 -0.006 0.000 0.303 164 G HA3 0.694 4.651 3.960 -0.006 0.000 0.303 164 G C -1.032 173.918 174.900 0.082 0.000 1.242 164 G CA -0.054 45.173 45.100 0.210 0.000 0.810 164 G HN 1.170 nan 8.290 nan 0.000 0.515 165 V N -3.429 116.397 119.914 -0.145 0.000 3.119 165 V HA 0.974 5.091 4.120 -0.006 0.000 0.311 165 V C -0.407 175.583 176.094 -0.173 0.000 1.259 165 V CA -0.518 61.561 62.300 -0.368 0.000 1.067 165 V CB 1.354 32.415 31.823 -1.270 0.000 1.123 165 V HN 1.457 nan 8.190 nan 0.000 0.463 166 S N -0.181 115.510 115.700 -0.015 0.000 2.543 166 S HA 0.520 4.987 4.470 -0.006 0.000 0.273 166 S C -0.351 174.413 174.600 0.273 0.000 1.152 166 S CA 0.074 58.346 58.200 0.121 0.000 0.910 166 S CB 0.646 63.868 63.200 0.038 0.000 1.105 166 S HN 1.326 nan 8.310 nan 0.000 0.465 167 N N 1.061 119.920 118.700 0.264 0.000 2.747 167 N HA -0.160 4.577 4.740 -0.006 0.000 0.249 167 N C -1.150 174.530 175.510 0.283 0.000 1.107 167 N CA 0.773 53.996 53.050 0.287 0.000 0.707 167 N CB -1.284 37.229 38.487 0.044 0.000 1.054 167 N HN 0.350 nan 8.380 nan 0.000 0.555 168 F N 1.241 121.195 119.950 0.007 0.000 2.379 168 F HA 0.371 4.894 4.527 -0.006 0.000 0.332 168 F C 1.327 177.110 175.800 -0.029 0.000 1.096 168 F CA -1.254 56.717 58.000 -0.048 0.000 1.105 168 F CB 0.607 39.571 39.000 -0.060 0.000 1.189 168 F HN 0.076 nan 8.300 nan 0.000 0.515 169 N N 1.005 119.721 118.700 0.026 0.000 2.476 169 N HA 0.280 5.017 4.740 -0.006 0.000 0.287 169 N C 0.980 176.440 175.510 -0.083 0.000 1.262 169 N CA -0.735 52.301 53.050 -0.022 0.000 0.980 169 N CB 0.360 38.780 38.487 -0.110 0.000 1.163 169 N HN 0.570 nan 8.380 nan 0.000 0.592 170 R N -0.108 120.231 120.500 -0.268 0.000 2.080 170 R HA -0.124 4.212 4.340 -0.006 0.000 0.236 170 R C 2.006 178.058 176.300 -0.413 0.000 1.137 170 R CA 1.362 57.118 56.100 -0.572 0.000 0.943 170 R CB -0.279 29.436 30.300 -0.975 0.000 0.846 170 R HN 0.668 nan 8.270 nan 0.000 0.431 171 R N 0.244 120.542 120.500 -0.337 0.000 2.119 171 R HA -0.227 4.109 4.340 -0.006 0.000 0.246 171 R C 2.343 178.566 176.300 -0.128 0.000 1.146 171 R CA 2.530 58.499 56.100 -0.218 0.000 0.962 171 R CB -0.112 30.069 30.300 -0.197 0.000 0.863 171 R HN 0.513 nan 8.270 nan 0.000 0.442 172 Q N -0.255 119.487 119.800 -0.098 0.000 2.187 172 Q HA -0.056 4.280 4.340 -0.006 0.000 0.199 172 Q C 2.237 178.333 176.000 0.159 0.000 0.957 172 Q CA 0.992 56.790 55.803 -0.008 0.000 0.857 172 Q CB 0.042 28.689 28.738 -0.151 0.000 0.929 172 Q HN 0.357 nan 8.270 nan 0.000 0.453 173 L N 0.855 122.167 121.223 0.147 0.000 1.989 173 L HA -0.216 4.120 4.340 -0.006 0.000 0.211 173 L C 2.378 179.275 176.870 0.045 0.000 1.071 173 L CA 1.013 55.903 54.840 0.083 0.000 0.749 173 L CB -0.454 41.718 42.059 0.188 0.000 0.890 173 L HN 0.217 nan 8.230 nan 0.000 0.431 174 E N -0.278 119.963 120.200 0.067 0.000 2.130 174 E HA -0.305 4.041 4.350 -0.006 0.000 0.196 174 E C 2.106 178.705 176.600 -0.002 0.000 0.998 174 E CA 1.604 58.040 56.400 0.061 0.000 0.806 174 E CB -0.283 29.428 29.700 0.017 0.000 0.738 174 E HN 0.485 nan 8.360 nan 0.000 0.459 175 M N 0.123 119.710 119.600 -0.020 0.000 2.086 175 M HA -0.160 4.317 4.480 -0.006 0.000 0.261 175 M C 2.193 178.460 176.300 -0.056 0.000 1.067 175 M CA 1.372 56.655 55.300 -0.028 0.000 1.116 175 M CB -0.008 32.580 32.600 -0.022 0.000 1.348 175 M HN 0.036 nan 8.290 nan 0.000 0.407 176 I N 0.149 120.650 120.570 -0.116 0.000 2.202 176 I HA -0.316 3.851 4.170 -0.006 0.000 0.242 176 I C 2.213 178.190 176.117 -0.233 0.000 1.091 176 I CA 1.310 62.441 61.300 -0.282 0.000 1.368 176 I CB -0.634 36.975 38.000 -0.653 0.000 1.058 176 I HN 0.390 nan 8.210 nan 0.000 0.410 177 L N 0.531 121.655 121.223 -0.164 0.000 2.129 177 L HA -0.258 4.079 4.340 -0.006 0.000 0.212 177 L C 1.719 178.561 176.870 -0.046 0.000 1.087 177 L CA 1.416 56.202 54.840 -0.090 0.000 0.757 177 L CB -0.565 41.477 42.059 -0.028 0.000 0.896 177 L HN 0.365 nan 8.230 nan 0.000 0.434 178 N N -0.739 117.940 118.700 -0.035 0.000 2.205 178 N HA 0.012 4.748 4.740 -0.006 0.000 0.201 178 N C 0.292 175.799 175.510 -0.006 0.000 1.128 178 N CA 0.126 53.169 53.050 -0.011 0.000 0.867 178 N CB 0.338 38.823 38.487 -0.004 0.000 0.996 178 N HN 0.126 nan 8.380 nan 0.000 0.503 179 K N 2.716 123.110 120.400 -0.009 0.000 2.405 179 K HA 0.006 4.322 4.320 -0.006 0.000 0.276 179 K C -2.324 174.290 176.600 0.023 0.000 1.099 179 K CA -0.962 55.335 56.287 0.016 0.000 1.120 179 K CB 0.293 32.816 32.500 0.038 0.000 0.877 179 K HN -0.031 nan 8.250 nan 0.000 0.472 180 P HA -0.048 nan 4.420 nan 0.000 0.260 180 P C 0.289 177.603 177.300 0.024 0.000 1.185 180 P CA 0.662 63.772 63.100 0.017 0.000 0.763 180 P CB 0.459 32.168 31.700 0.015 0.000 0.776 181 G N 2.070 110.880 108.800 0.017 0.000 2.131 181 G HA2 -0.250 3.706 3.960 -0.006 0.000 0.223 181 G HA3 -0.250 3.706 3.960 -0.006 0.000 0.223 181 G C -0.170 174.741 174.900 0.019 0.000 0.990 181 G CA -0.333 44.773 45.100 0.011 0.000 0.671 181 G HN 0.608 nan 8.290 nan 0.000 0.521 182 L N 0.399 121.645 121.223 0.038 0.000 2.513 182 L HA 0.553 4.889 4.340 -0.006 0.000 0.272 182 L C 1.507 178.384 176.870 0.012 0.000 1.187 182 L CA 1.130 56.018 54.840 0.081 0.000 0.895 182 L CB 0.677 42.791 42.059 0.092 0.000 1.147 182 L HN 0.232 nan 8.230 nan 0.000 0.483 183 K N 3.543 123.908 120.400 -0.058 0.000 2.099 183 K HA 0.084 4.400 4.320 -0.006 0.000 0.203 183 K C -0.589 175.831 176.600 -0.299 0.000 1.047 183 K CA 0.638 56.724 56.287 -0.334 0.000 0.963 183 K CB 0.204 32.292 32.500 -0.686 0.000 0.759 183 K HN 0.571 nan 8.250 nan 0.000 0.451 184 Y N 1.114 121.525 120.300 0.185 0.000 2.409 184 Y HA 0.366 4.912 4.550 -0.005 0.000 0.343 184 Y C -0.581 175.576 175.900 0.428 0.000 0.973 184 Y CA -1.350 56.883 58.100 0.221 0.000 1.064 184 Y CB 1.520 40.052 38.460 0.119 0.000 1.207 184 Y HN -0.251 nan 8.280 nan 0.000 0.452 185 K N 3.980 124.634 120.400 0.423 0.000 2.144 185 K HA 0.354 4.671 4.320 -0.006 0.000 0.270 185 K C -2.666 174.145 176.600 0.352 0.000 1.005 185 K CA -1.823 54.619 56.287 0.258 0.000 0.932 185 K CB 0.581 33.138 32.500 0.094 0.000 1.021 185 K HN 0.306 nan 8.250 nan 0.000 0.462 186 P HA -0.080 nan 4.420 nan 0.000 0.263 186 P C 0.936 178.282 177.300 0.077 0.000 1.195 186 P CA 0.017 63.204 63.100 0.145 0.000 0.762 186 P CB 0.429 31.945 31.700 -0.307 0.000 0.799 187 V N 1.927 121.910 119.914 0.114 0.000 2.871 187 V HA -0.030 4.086 4.120 -0.006 0.000 0.256 187 V C 0.782 176.886 176.094 0.016 0.000 1.082 187 V CA 1.130 63.462 62.300 0.052 0.000 1.105 187 V CB -1.104 30.755 31.823 0.060 0.000 0.713 187 V HN 0.701 nan 8.190 nan 0.000 0.473 188 C N -0.702 118.606 119.300 0.013 0.000 3.239 188 C HA 0.777 5.233 4.460 -0.006 0.000 0.317 188 C C -0.887 174.085 174.990 -0.030 0.000 1.310 188 C CA -0.798 58.220 59.018 -0.000 0.000 1.371 188 C CB 1.013 28.769 27.740 0.026 0.000 1.714 188 C HN 0.400 nan 8.230 nan 0.000 0.473 189 N N 1.444 120.136 118.700 -0.013 0.000 2.531 189 N HA 0.324 5.061 4.740 -0.006 0.000 0.268 189 N C -1.129 174.407 175.510 0.043 0.000 1.023 189 N CA 0.101 53.146 53.050 -0.009 0.000 0.896 189 N CB 1.576 40.076 38.487 0.021 0.000 1.233 189 N HN 0.946 nan 8.380 nan 0.000 0.512 190 Q N 3.309 123.154 119.800 0.075 0.000 2.322 190 Q HA 0.536 4.872 4.340 -0.006 0.000 0.256 190 Q C -0.906 175.210 176.000 0.194 0.000 0.960 190 Q CA -0.589 55.297 55.803 0.138 0.000 0.934 190 Q CB 0.674 29.518 28.738 0.177 0.000 1.200 190 Q HN 0.438 nan 8.270 nan 0.000 0.435 191 V N 0.482 120.418 119.914 0.037 0.000 3.078 191 V HA 0.496 4.612 4.120 -0.006 0.000 0.311 191 V C -0.523 175.082 176.094 -0.814 0.000 1.138 191 V CA -1.204 60.999 62.300 -0.162 0.000 1.007 191 V CB 1.762 33.567 31.823 -0.030 0.000 1.045 191 V HN 0.915 nan 8.190 nan 0.000 0.432 192 E N 0.795 120.208 120.200 -1.312 0.000 2.529 192 E HA 0.237 4.583 4.350 -0.006 0.000 0.259 192 E C -1.013 175.319 176.600 -0.447 0.000 0.966 192 E CA 0.288 56.066 56.400 -1.035 0.000 0.937 192 E CB 0.536 29.964 29.700 -0.452 0.000 0.923 192 E HN 0.937 nan 8.360 nan 0.000 0.468 193 C N 6.576 125.705 119.300 -0.286 0.000 2.871 193 C HA 0.487 4.944 4.460 -0.006 0.000 0.378 193 C C -1.428 173.516 174.990 -0.076 0.000 1.052 193 C CA -0.347 58.528 59.018 -0.238 0.000 1.250 193 C CB 0.688 28.340 27.740 -0.148 0.000 1.689 193 C HN 0.956 nan 8.230 nan 0.000 0.506 194 H N 2.012 121.128 119.070 0.077 0.000 2.904 194 H HA 0.282 4.834 4.556 -0.006 0.000 0.290 194 H C -2.963 172.402 175.328 0.062 0.000 1.437 194 H CA -1.051 55.047 56.048 0.082 0.000 1.147 194 H CB 0.529 30.343 29.762 0.086 0.000 1.824 194 H HN 0.089 nan 8.280 nan 0.000 0.505 195 P HA -0.098 nan 4.420 nan 0.000 0.223 195 P C 0.604 177.906 177.300 0.003 0.000 1.144 195 P CA 1.330 64.336 63.100 -0.157 0.000 0.783 195 P CB -0.100 31.323 31.700 -0.463 0.000 0.771 196 Y N -1.813 118.717 120.300 0.384 0.000 2.523 196 Y HA 0.275 4.821 4.550 -0.006 0.000 0.279 196 Y C 1.136 177.124 175.900 0.148 0.000 1.139 196 Y CA 0.002 58.269 58.100 0.279 0.000 1.296 196 Y CB -0.080 38.561 38.460 0.301 0.000 1.045 196 Y HN -0.133 nan 8.280 nan 0.000 0.538 197 L N 1.092 122.324 121.223 0.014 0.000 2.420 197 L HA 0.278 4.615 4.340 -0.006 0.000 0.260 197 L C 0.442 177.177 176.870 -0.226 0.000 1.508 197 L CA -0.230 54.519 54.840 -0.153 0.000 0.835 197 L CB -0.115 41.769 42.059 -0.292 0.000 1.018 197 L HN 0.041 nan 8.230 nan 0.000 0.520 198 N N 0.113 118.779 118.700 -0.057 0.000 2.396 198 N HA -0.096 4.640 4.740 -0.006 0.000 0.180 198 N C 0.210 175.690 175.510 -0.051 0.000 1.028 198 N CA 0.932 53.986 53.050 0.007 0.000 0.893 198 N CB -0.032 38.544 38.487 0.148 0.000 0.967 198 N HN 0.524 nan 8.380 nan 0.000 0.440 199 Q N -1.795 117.963 119.800 -0.070 0.000 2.504 199 Q HA -0.105 4.231 4.340 -0.006 0.000 0.274 199 Q C 0.891 176.840 176.000 -0.085 0.000 1.103 199 Q CA 0.778 56.535 55.803 -0.077 0.000 0.962 199 Q CB -2.175 26.513 28.738 -0.083 0.000 1.322 199 Q HN 0.658 nan 8.270 nan 0.000 0.500 200 G N 0.588 109.335 108.800 -0.089 0.000 2.408 200 G HA2 -0.219 3.738 3.960 -0.006 0.000 0.217 200 G HA3 -0.219 3.738 3.960 -0.006 0.000 0.217 200 G C 1.448 176.249 174.900 -0.164 0.000 1.150 200 G CA 0.892 45.932 45.100 -0.101 0.000 0.776 200 G HN 0.319 nan 8.290 nan 0.000 0.542 201 K N -0.440 119.782 120.400 -0.296 0.000 2.031 201 K HA 0.061 4.377 4.320 -0.006 0.000 0.205 201 K C 2.354 178.694 176.600 -0.433 0.000 1.049 201 K CA 0.713 56.648 56.287 -0.588 0.000 0.939 201 K CB -0.382 31.369 32.500 -1.249 0.000 0.717 201 K HN 0.234 nan 8.250 nan 0.000 0.438 202 L N 1.829 122.921 121.223 -0.219 0.000 2.043 202 L HA -0.183 4.153 4.340 -0.006 0.000 0.212 202 L C 2.157 179.101 176.870 0.124 0.000 1.075 202 L CA 1.375 56.293 54.840 0.131 0.000 0.752 202 L CB -0.542 41.617 42.059 0.166 0.000 0.891 202 L HN 0.123 nan 8.230 nan 0.000 0.432 203 L N -0.501 120.729 121.223 0.011 0.000 2.056 203 L HA -0.187 4.149 4.340 -0.006 0.000 0.207 203 L C 2.470 179.343 176.870 0.006 0.000 1.078 203 L CA 2.117 56.956 54.840 -0.001 0.000 0.749 203 L CB -0.764 41.264 42.059 -0.053 0.000 0.901 203 L HN 0.528 nan 8.230 nan 0.000 0.433 204 E N -1.038 119.158 120.200 -0.006 0.000 2.051 204 E HA -0.308 4.038 4.350 -0.006 0.000 0.192 204 E C 2.172 178.802 176.600 0.051 0.000 0.991 204 E CA 1.620 58.019 56.400 -0.001 0.000 0.799 204 E CB -0.453 29.235 29.700 -0.021 0.000 0.748 204 E HN 0.517 nan 8.360 nan 0.000 0.449 205 F N 1.169 121.120 119.950 0.002 0.000 2.069 205 F HA -0.298 4.225 4.527 -0.006 0.000 0.298 205 F C 2.350 178.164 175.800 0.023 0.000 1.113 205 F CA 1.857 59.891 58.000 0.057 0.000 1.214 205 F CB -0.660 38.444 39.000 0.173 0.000 0.978 205 F HN 0.186 nan 8.300 nan 0.000 0.474 206 C N 1.091 120.432 119.300 0.069 0.000 2.413 206 C HA -0.203 4.253 4.460 -0.006 0.000 0.277 206 C C 2.726 177.622 174.990 -0.156 0.000 1.228 206 C CA 1.507 60.488 59.018 -0.061 0.000 1.731 206 C CB -1.171 26.591 27.740 0.035 0.000 2.042 206 C HN 0.479 nan 8.230 nan 0.000 0.468 207 K N 1.417 121.757 120.400 -0.100 0.000 2.020 207 K HA -0.202 4.114 4.320 -0.006 0.000 0.212 207 K C 2.188 178.704 176.600 -0.139 0.000 1.050 207 K CA 2.144 58.370 56.287 -0.101 0.000 0.929 207 K CB -0.522 31.936 32.500 -0.070 0.000 0.714 207 K HN 0.660 nan 8.250 nan 0.000 0.443 208 S N 0.946 116.545 115.700 -0.168 0.000 2.440 208 S HA -0.121 4.345 4.470 -0.006 0.000 0.240 208 S C 1.532 175.991 174.600 -0.235 0.000 1.014 208 S CA 1.140 59.233 58.200 -0.177 0.000 0.980 208 S CB -0.052 63.047 63.200 -0.168 0.000 0.775 208 S HN 0.139 nan 8.310 nan 0.000 0.499 209 K N 0.429 120.629 120.400 -0.332 0.000 2.358 209 K HA 0.277 4.593 4.320 -0.006 0.000 0.197 209 K C 1.354 177.844 176.600 -0.183 0.000 1.025 209 K CA 0.599 56.702 56.287 -0.307 0.000 1.104 209 K CB 0.006 32.224 32.500 -0.471 0.000 0.855 209 K HN 0.580 nan 8.250 nan 0.000 0.531 210 G N 2.132 110.843 108.800 -0.147 0.000 2.143 210 G HA2 -0.255 3.701 3.960 -0.006 0.000 0.248 210 G HA3 -0.255 3.701 3.960 -0.006 0.000 0.248 210 G C 0.098 174.947 174.900 -0.083 0.000 0.991 210 G CA -0.002 45.039 45.100 -0.097 0.000 0.689 210 G HN 0.271 nan 8.290 nan 0.000 0.522 211 I N 0.794 121.306 120.570 -0.097 0.000 2.365 211 I HA 0.366 4.532 4.170 -0.006 0.000 0.291 211 I C 0.844 176.933 176.117 -0.046 0.000 1.004 211 I CA -1.041 60.220 61.300 -0.065 0.000 1.311 211 I CB 1.706 39.667 38.000 -0.065 0.000 1.401 211 I HN -0.115 nan 8.210 nan 0.000 0.491 212 V N 7.272 127.166 119.914 -0.032 0.000 2.488 212 V HA 0.122 4.239 4.120 -0.006 0.000 0.277 212 V C 0.168 176.257 176.094 -0.008 0.000 1.046 212 V CA -0.421 61.864 62.300 -0.024 0.000 0.986 212 V CB 1.241 33.049 31.823 -0.024 0.000 0.989 212 V HN 0.473 nan 8.190 nan 0.000 0.475 213 L N 6.557 127.775 121.223 -0.008 0.000 2.313 213 L HA 0.436 4.772 4.340 -0.006 0.000 0.282 213 L C -0.450 176.424 176.870 0.007 0.000 1.092 213 L CA -0.006 54.835 54.840 0.001 0.000 0.831 213 L CB 1.055 43.108 42.059 -0.011 0.000 1.159 213 L HN 0.465 nan 8.230 nan 0.000 0.442 214 V N 5.397 125.331 119.914 0.033 0.000 2.370 214 V HA 0.589 4.706 4.120 -0.006 0.000 0.283 214 V C 0.333 176.461 176.094 0.056 0.000 1.023 214 V CA -0.553 61.786 62.300 0.066 0.000 0.857 214 V CB 1.312 33.207 31.823 0.120 0.000 0.985 214 V HN 0.868 nan 8.190 nan 0.000 0.443 215 A N 5.443 128.284 122.820 0.036 0.000 2.290 215 A HA 0.837 5.153 4.320 -0.006 0.000 0.310 215 A C -0.781 176.844 177.584 0.067 0.000 1.202 215 A CA -0.412 51.614 52.037 -0.019 0.000 0.837 215 A CB 0.551 19.532 19.000 -0.031 0.000 1.139 215 A HN 0.982 nan 8.150 nan 0.000 0.509 216 Y N -0.198 120.147 120.300 0.075 0.000 2.621 216 Y HA 0.619 5.165 4.550 -0.006 0.000 0.334 216 Y C 0.666 176.626 175.900 0.100 0.000 1.074 216 Y CA -1.203 56.940 58.100 0.072 0.000 1.149 216 Y CB 0.778 39.288 38.460 0.083 0.000 1.302 216 Y HN 0.792 nan 8.280 nan 0.000 0.501 217 S N -0.971 114.941 115.700 0.354 0.000 3.473 217 S HA -0.309 4.157 4.470 -0.006 0.000 0.339 217 S C 1.209 175.882 174.600 0.121 0.000 1.148 217 S CA 0.824 59.127 58.200 0.172 0.000 0.969 217 S CB -1.702 61.661 63.200 0.272 0.000 0.936 217 S HN 1.188 nan 8.310 nan 0.000 0.530 218 A N 0.145 123.028 122.820 0.105 0.000 2.024 218 A HA 0.052 4.369 4.320 -0.006 0.000 0.220 218 A C 1.632 179.230 177.584 0.024 0.000 1.164 218 A CA 1.487 53.585 52.037 0.101 0.000 0.643 218 A CB -0.316 18.726 19.000 0.070 0.000 0.806 218 A HN 0.653 nan 8.150 nan 0.000 0.451 219 L N -1.710 119.478 121.223 -0.059 0.000 2.611 219 L HA 0.291 4.628 4.340 -0.006 0.000 0.229 219 L C 1.467 178.202 176.870 -0.226 0.000 1.137 219 L CA 0.489 55.257 54.840 -0.120 0.000 0.901 219 L CB -0.024 41.962 42.059 -0.122 0.000 1.098 219 L HN 0.540 nan 8.230 nan 0.000 0.456 220 G N 0.014 108.603 108.800 -0.353 0.000 2.168 220 G HA2 -0.251 3.705 3.960 -0.006 0.000 0.197 220 G HA3 -0.251 3.705 3.960 -0.006 0.000 0.197 220 G C 0.255 174.523 174.900 -1.054 0.000 0.997 220 G CA 0.376 45.047 45.100 -0.714 0.000 0.658 220 G HN 0.657 nan 8.290 nan 0.000 0.513 221 S N -2.259 113.078 115.700 -0.605 0.000 3.918 221 S HA -0.245 4.221 4.470 -0.006 0.000 0.653 221 S C 0.435 174.820 174.600 -0.359 0.000 1.661 221 S CA 1.394 59.346 58.200 -0.412 0.000 1.805 221 S CB -1.145 61.825 63.200 -0.385 0.000 0.331 221 S HN 1.400 nan 8.310 nan 0.000 1.611 222 H N 1.509 120.523 119.070 -0.092 0.000 2.555 222 H HA 0.326 4.878 4.556 -0.007 0.000 0.269 222 H C 1.348 176.641 175.328 -0.058 0.000 0.988 222 H CA 0.739 56.742 56.048 -0.075 0.000 1.178 222 H CB -0.126 29.614 29.762 -0.036 0.000 1.373 222 H HN 0.630 nan 8.280 nan 0.000 0.588 223 R N 0.770 121.293 120.500 0.037 0.000 3.422 223 R HA -0.183 4.154 4.340 -0.006 0.000 0.267 223 R C -0.886 175.429 176.300 0.026 0.000 1.074 223 R CA 0.507 56.636 56.100 0.048 0.000 0.718 223 R CB -2.280 28.037 30.300 0.029 0.000 1.157 223 R HN 0.557 nan 8.270 nan 0.000 0.440 224 E N 0.992 121.220 120.200 0.046 0.000 2.267 224 E HA 0.433 4.780 4.350 -0.006 0.000 0.258 224 E C -2.242 174.305 176.600 -0.089 0.000 1.074 224 E CA -2.236 54.169 56.400 0.007 0.000 0.915 224 E CB 0.854 30.600 29.700 0.076 0.000 1.186 224 E HN -0.042 nan 8.360 nan 0.000 0.439 225 P HA 0.085 nan 4.420 nan 0.000 0.284 225 P C -0.447 176.822 177.300 -0.052 0.000 1.253 225 P CA -0.085 63.008 63.100 -0.011 0.000 0.800 225 P CB 1.091 32.842 31.700 0.085 0.000 0.961 226 E N 1.435 121.644 120.200 0.015 0.000 4.351 226 E HA -0.308 4.038 4.350 -0.006 0.000 0.199 226 E C 1.558 178.213 176.600 0.090 0.000 1.340 226 E CA 2.752 59.191 56.400 0.065 0.000 2.184 226 E CB -2.318 27.450 29.700 0.113 0.000 1.925 226 E HN 0.813 nan 8.360 nan 0.000 0.263 227 W N 1.674 123.029 121.300 0.093 0.000 2.338 227 W HA -0.166 4.491 4.660 -0.006 0.000 0.304 227 W C 2.016 178.605 176.519 0.117 0.000 1.212 227 W CA 1.795 59.196 57.345 0.093 0.000 1.264 227 W CB -1.160 28.351 29.460 0.085 0.000 1.142 227 W HN 0.233 nan 8.180 nan 0.000 0.512 228 V N 2.124 121.540 119.914 -0.831 0.000 2.307 228 V HA -0.284 3.833 4.120 -0.006 0.000 0.245 228 V C 2.238 178.257 176.094 -0.125 0.000 1.045 228 V CA 3.011 64.907 62.300 -0.673 0.000 1.024 228 V CB -1.066 30.308 31.823 -0.749 0.000 0.651 228 V HN 0.117 nan 8.190 nan 0.000 0.449 229 D N -0.244 120.106 120.400 -0.083 0.000 2.221 229 D HA -0.215 4.421 4.640 -0.006 0.000 0.204 229 D C 2.205 178.528 176.300 0.040 0.000 0.982 229 D CA 1.804 55.808 54.000 0.007 0.000 0.857 229 D CB -0.266 40.539 40.800 0.008 0.000 0.934 229 D HN 0.754 nan 8.370 nan 0.000 0.475 230 Q N -0.638 119.204 119.800 0.070 0.000 2.119 230 Q HA -0.065 4.271 4.340 -0.006 0.000 0.201 230 Q C 1.681 177.746 176.000 0.108 0.000 0.972 230 Q CA 1.649 57.516 55.803 0.107 0.000 0.847 230 Q CB -0.030 28.808 28.738 0.168 0.000 0.903 230 Q HN 0.399 nan 8.270 nan 0.000 0.433 231 S N -1.506 114.277 115.700 0.137 0.000 2.728 231 S HA 0.431 4.897 4.470 -0.006 0.000 0.257 231 S C 0.492 175.124 174.600 0.053 0.000 1.060 231 S CA -0.174 58.098 58.200 0.119 0.000 1.126 231 S CB 0.593 63.911 63.200 0.195 0.000 1.099 231 S HN 0.279 nan 8.310 nan 0.000 0.617 232 A N 4.308 127.155 122.820 0.046 0.000 2.488 232 A HA 0.577 4.893 4.320 -0.006 0.000 0.249 232 A C -2.031 175.380 177.584 -0.288 0.000 1.083 232 A CA -1.223 50.700 52.037 -0.190 0.000 0.768 232 A CB -0.405 18.643 19.000 0.079 0.000 1.017 232 A HN 0.383 nan 8.150 nan 0.000 0.496 233 P HA 0.120 nan 4.420 nan 0.000 0.268 233 P C -0.595 176.647 177.300 -0.097 0.000 1.208 233 P CA 0.031 62.910 63.100 -0.368 0.000 0.777 233 P CB 0.461 31.724 31.700 -0.729 0.000 0.875 234 V N 3.807 123.736 119.914 0.024 0.000 2.348 234 V HA 0.026 4.142 4.120 -0.006 0.000 0.270 234 V C 1.828 178.005 176.094 0.140 0.000 1.037 234 V CA -0.370 61.980 62.300 0.084 0.000 0.872 234 V CB 0.507 32.347 31.823 0.029 0.000 1.002 234 V HN 0.469 nan 8.190 nan 0.000 0.464 235 L N 5.274 126.580 121.223 0.139 0.000 1.970 235 L HA -0.127 4.209 4.340 -0.006 0.000 0.212 235 L C 1.992 178.840 176.870 -0.036 0.000 1.071 235 L CA 2.071 56.936 54.840 0.041 0.000 0.751 235 L CB -0.315 41.687 42.059 -0.095 0.000 0.889 235 L HN 0.624 nan 8.230 nan 0.000 0.432 236 L N -0.890 120.306 121.223 -0.046 0.000 2.362 236 L HA -0.158 4.178 4.340 -0.006 0.000 0.219 236 L C 1.615 178.468 176.870 -0.028 0.000 1.134 236 L CA 0.845 55.655 54.840 -0.050 0.000 0.807 236 L CB -0.487 41.540 42.059 -0.054 0.000 0.927 236 L HN 0.395 nan 8.230 nan 0.000 0.447 237 E N -0.905 119.291 120.200 -0.007 0.000 2.444 237 E HA -0.014 4.332 4.350 -0.006 0.000 0.191 237 E C 0.264 176.872 176.600 0.013 0.000 1.041 237 E CA -0.259 56.142 56.400 0.000 0.000 0.883 237 E CB 0.112 29.815 29.700 0.005 0.000 1.024 237 E HN 0.229 nan 8.360 nan 0.000 0.470 238 D N 1.672 122.082 120.400 0.017 0.000 2.434 238 D HA -0.023 4.613 4.640 -0.006 0.000 0.252 238 D C -1.566 174.738 176.300 0.007 0.000 1.185 238 D CA -1.650 52.372 54.000 0.037 0.000 0.886 238 D CB 1.256 42.069 40.800 0.020 0.000 1.148 238 D HN -0.077 nan 8.370 nan 0.000 0.483 239 P HA -0.139 nan 4.420 nan 0.000 0.218 239 P C 1.478 178.775 177.300 -0.005 0.000 1.148 239 P CA 0.409 63.510 63.100 0.003 0.000 0.822 239 P CB 0.176 31.879 31.700 0.006 0.000 0.784 240 L N -1.062 120.158 121.223 -0.005 0.000 2.156 240 L HA -0.023 4.313 4.340 -0.006 0.000 0.208 240 L C 2.109 178.962 176.870 -0.029 0.000 1.095 240 L CA 1.521 56.352 54.840 -0.015 0.000 0.770 240 L CB -0.992 41.059 42.059 -0.014 0.000 0.914 240 L HN -0.151 nan 8.230 nan 0.000 0.439 241 I N -0.453 120.088 120.570 -0.049 0.000 2.252 241 I HA -0.178 3.988 4.170 -0.006 0.000 0.245 241 I C 2.482 178.583 176.117 -0.028 0.000 1.102 241 I CA 1.161 62.426 61.300 -0.058 0.000 1.385 241 I CB -1.325 36.616 38.000 -0.099 0.000 1.064 241 I HN 0.424 nan 8.210 nan 0.000 0.414 242 G N 1.100 109.886 108.800 -0.024 0.000 2.491 242 G HA2 -0.316 3.640 3.960 -0.006 0.000 0.218 242 G HA3 -0.316 3.640 3.960 -0.006 0.000 0.218 242 G C 1.890 176.782 174.900 -0.014 0.000 1.180 242 G CA 1.057 46.146 45.100 -0.018 0.000 0.774 242 G HN 0.493 nan 8.290 nan 0.000 0.562 243 A N 0.443 123.256 122.820 -0.012 0.000 1.948 243 A HA 0.003 4.320 4.320 -0.006 0.000 0.220 243 A C 2.462 180.042 177.584 -0.006 0.000 1.177 243 A CA 1.542 53.571 52.037 -0.013 0.000 0.636 243 A CB -0.396 18.597 19.000 -0.011 0.000 0.815 243 A HN 0.387 nan 8.150 nan 0.000 0.449 244 L N -1.298 119.938 121.223 0.022 0.000 2.109 244 L HA -0.127 4.209 4.340 -0.006 0.000 0.207 244 L C 3.063 180.011 176.870 0.130 0.000 1.086 244 L CA 0.932 55.829 54.840 0.094 0.000 0.760 244 L CB -0.581 41.543 42.059 0.109 0.000 0.910 244 L HN 0.457 nan 8.230 nan 0.000 0.437 245 A N 0.109 122.955 122.820 0.044 0.000 1.930 245 A HA -0.156 4.160 4.320 -0.006 0.000 0.217 245 A C 2.333 179.900 177.584 -0.028 0.000 1.175 245 A CA 1.198 53.234 52.037 -0.001 0.000 0.627 245 A CB -0.213 18.769 19.000 -0.031 0.000 0.815 245 A HN 0.256 nan 8.150 nan 0.000 0.443 246 K N 0.040 120.421 120.400 -0.031 0.000 2.026 246 K HA -0.193 4.124 4.320 -0.006 0.000 0.208 246 K C 2.222 178.777 176.600 -0.075 0.000 1.048 246 K CA 1.640 57.898 56.287 -0.048 0.000 0.929 246 K CB -0.277 32.199 32.500 -0.040 0.000 0.713 246 K HN 0.616 nan 8.250 nan 0.000 0.439 247 K N 0.917 121.255 120.400 -0.103 0.000 2.063 247 K HA -0.177 4.139 4.320 -0.006 0.000 0.208 247 K C 1.412 177.830 176.600 -0.303 0.000 1.048 247 K CA 1.504 57.665 56.287 -0.211 0.000 0.928 247 K CB -0.101 32.240 32.500 -0.264 0.000 0.713 247 K HN 0.307 nan 8.250 nan 0.000 0.442 248 H N 0.584 119.612 119.070 -0.070 0.000 2.526 248 H HA 0.101 4.653 4.556 -0.006 0.000 0.274 248 H C -0.071 175.139 175.328 -0.196 0.000 0.999 248 H CA 0.291 56.270 56.048 -0.116 0.000 1.157 248 H CB 0.290 29.965 29.762 -0.144 0.000 1.407 248 H HN 0.352 nan 8.280 nan 0.000 0.568 249 Q N 0.942 120.693 119.800 -0.081 0.000 2.452 249 Q HA -0.190 4.147 4.340 -0.006 0.000 0.318 249 Q C -0.113 175.790 176.000 -0.161 0.000 1.386 249 Q CA 0.446 56.190 55.803 -0.098 0.000 0.872 249 Q CB -0.355 28.338 28.738 -0.076 0.000 1.151 249 Q HN 0.456 nan 8.270 nan 0.000 0.417 250 Q N -0.840 118.848 119.800 -0.186 0.000 3.304 250 Q HA 0.600 4.936 4.340 -0.006 0.000 0.269 250 Q C 0.406 176.323 176.000 -0.137 0.000 1.025 250 Q CA 0.157 55.801 55.803 -0.265 0.000 0.836 250 Q CB 0.958 29.368 28.738 -0.547 0.000 1.831 250 Q HN 0.356 nan 8.270 nan 0.000 0.455 251 T N -3.208 111.280 114.554 -0.111 0.000 2.932 251 T HA 0.421 4.768 4.350 -0.006 0.000 0.289 251 T C -2.178 172.498 174.700 -0.040 0.000 1.039 251 T CA -1.927 60.139 62.100 -0.056 0.000 1.024 251 T CB 1.658 70.506 68.868 -0.033 0.000 1.090 251 T HN 0.057 nan 8.240 nan 0.000 0.496 252 P HA -0.207 nan 4.420 nan 0.000 0.217 252 P C 1.710 178.999 177.300 -0.020 0.000 1.158 252 P CA 2.162 65.245 63.100 -0.028 0.000 0.887 252 P CB -0.274 31.406 31.700 -0.034 0.000 0.792 253 A N -1.183 121.629 122.820 -0.014 0.000 1.908 253 A HA -0.189 4.127 4.320 -0.006 0.000 0.218 253 A C 2.259 179.859 177.584 0.028 0.000 1.181 253 A CA 1.572 53.607 52.037 -0.004 0.000 0.627 253 A CB -1.623 17.378 19.000 0.002 0.000 0.818 253 A HN 0.126 nan 8.150 nan 0.000 0.445 254 L N -0.299 120.950 121.223 0.044 0.000 2.056 254 L HA -0.160 4.176 4.340 -0.006 0.000 0.207 254 L C 2.378 179.371 176.870 0.204 0.000 1.078 254 L CA 0.702 55.612 54.840 0.118 0.000 0.749 254 L CB -0.411 41.694 42.059 0.077 0.000 0.901 254 L HN 0.323 nan 8.230 nan 0.000 0.433 255 I N 0.186 120.833 120.570 0.129 0.000 2.264 255 I HA -0.274 3.892 4.170 -0.006 0.000 0.248 255 I C 2.730 178.899 176.117 0.087 0.000 1.111 255 I CA 1.705 63.086 61.300 0.134 0.000 1.382 255 I CB -1.407 36.622 38.000 0.049 0.000 1.060 255 I HN 0.207 nan 8.210 nan 0.000 0.418 256 A N 0.518 123.363 122.820 0.041 0.000 1.930 256 A HA -0.045 4.271 4.320 -0.006 0.000 0.215 256 A C 2.404 180.036 177.584 0.080 0.000 1.176 256 A CA 0.710 52.766 52.037 0.033 0.000 0.632 256 A CB -0.525 18.465 19.000 -0.016 0.000 0.819 256 A HN 0.335 nan 8.150 nan 0.000 0.445 257 L N -1.137 120.114 121.223 0.046 0.000 2.005 257 L HA -0.148 4.189 4.340 -0.006 0.000 0.207 257 L C 2.775 179.616 176.870 -0.047 0.000 1.072 257 L CA 1.817 56.659 54.840 0.002 0.000 0.744 257 L CB -0.384 41.665 42.059 -0.017 0.000 0.895 257 L HN 0.389 nan 8.230 nan 0.000 0.433 258 R N -0.680 119.785 120.500 -0.058 0.000 2.148 258 R HA -0.233 4.103 4.340 -0.006 0.000 0.227 258 R C 2.262 178.507 176.300 -0.091 0.000 1.103 258 R CA 1.208 57.191 56.100 -0.194 0.000 0.983 258 R CB -0.681 29.385 30.300 -0.390 0.000 0.874 258 R HN 0.291 nan 8.270 nan 0.000 0.451 259 Y N 0.864 121.095 120.300 -0.114 0.000 2.114 259 Y HA -0.306 4.241 4.550 -0.006 0.000 0.282 259 Y C 1.840 177.686 175.900 -0.090 0.000 1.165 259 Y CA 2.057 60.103 58.100 -0.090 0.000 1.148 259 Y CB -0.169 38.255 38.460 -0.060 0.000 0.972 259 Y HN 0.140 nan 8.280 nan 0.000 0.504 260 Q N 0.236 119.983 119.800 -0.087 0.000 2.084 260 Q HA -0.148 4.188 4.340 -0.006 0.000 0.202 260 Q C 2.544 178.431 176.000 -0.187 0.000 0.978 260 Q CA 1.761 57.453 55.803 -0.185 0.000 0.844 260 Q CB -0.746 27.956 28.738 -0.059 0.000 0.898 260 Q HN 0.563 nan 8.270 nan 0.000 0.426 261 L N 0.524 121.651 121.223 -0.161 0.000 2.046 261 L HA -0.211 4.125 4.340 -0.006 0.000 0.208 261 L C 2.300 179.078 176.870 -0.153 0.000 1.077 261 L CA 1.256 56.004 54.840 -0.153 0.000 0.747 261 L CB -0.441 41.494 42.059 -0.208 0.000 0.896 261 L HN 0.296 nan 8.230 nan 0.000 0.432 262 Q N -0.131 119.559 119.800 -0.184 0.000 2.500 262 Q HA -0.112 4.225 4.340 -0.006 0.000 0.213 262 Q C 1.442 177.338 176.000 -0.174 0.000 0.974 262 Q CA 0.640 56.345 55.803 -0.164 0.000 0.918 262 Q CB 0.125 28.770 28.738 -0.154 0.000 0.980 262 Q HN 0.484 nan 8.270 nan 0.000 0.505 263 R N -0.931 119.436 120.500 -0.222 0.000 2.427 263 R HA 0.162 4.498 4.340 -0.006 0.000 0.262 263 R C 0.811 177.028 176.300 -0.139 0.000 0.943 263 R CA 0.395 56.370 56.100 -0.210 0.000 1.081 263 R CB 0.649 30.757 30.300 -0.319 0.000 1.166 263 R HN 0.190 nan 8.270 nan 0.000 0.534 264 G N 1.895 110.628 108.800 -0.111 0.000 2.225 264 G HA2 -0.295 3.661 3.960 -0.006 0.000 0.267 264 G HA3 -0.295 3.661 3.960 -0.006 0.000 0.267 264 G C 0.136 174.996 174.900 -0.066 0.000 1.024 264 G CA 0.039 45.096 45.100 -0.071 0.000 0.784 264 G HN 0.290 nan 8.290 nan 0.000 0.507 265 I N 0.211 120.729 120.570 -0.087 0.000 2.474 265 I HA 0.265 4.432 4.170 -0.006 0.000 0.287 265 I C 1.004 177.103 176.117 -0.030 0.000 1.048 265 I CA -0.722 60.540 61.300 -0.064 0.000 1.383 265 I CB 1.459 39.404 38.000 -0.091 0.000 1.412 265 I HN -0.098 nan 8.210 nan 0.000 0.531 266 V N 7.443 127.360 119.914 0.005 0.000 2.455 266 V HA 0.153 4.270 4.120 -0.006 0.000 0.273 266 V C 0.058 176.185 176.094 0.054 0.000 1.045 266 V CA -0.245 62.084 62.300 0.048 0.000 0.976 266 V CB 1.330 33.202 31.823 0.082 0.000 0.993 266 V HN 0.437 nan 8.190 nan 0.000 0.475 267 V N 7.357 127.298 119.914 0.045 0.000 2.495 267 V HA 0.537 4.653 4.120 -0.006 0.000 0.298 267 V C -0.239 175.880 176.094 0.041 0.000 1.031 267 V CA -0.506 61.813 62.300 0.032 0.000 0.871 267 V CB 1.825 33.646 31.823 -0.002 0.000 0.988 267 V HN 0.725 nan 8.190 nan 0.000 0.432 268 L N 5.372 126.622 121.223 0.046 0.000 2.399 268 L HA 0.876 5.212 4.340 -0.006 0.000 0.265 268 L C 0.062 176.951 176.870 0.030 0.000 1.089 268 L CA -0.519 54.334 54.840 0.022 0.000 0.802 268 L CB 1.761 43.852 42.059 0.054 0.000 1.180 268 L HN 0.773 nan 8.230 nan 0.000 0.454 269 A N 2.681 125.505 122.820 0.006 0.000 2.509 269 A HA 0.408 4.725 4.320 -0.006 0.000 0.282 269 A C -1.136 176.361 177.584 -0.144 0.000 1.054 269 A CA -0.654 51.377 52.037 -0.009 0.000 0.820 269 A CB 1.355 20.427 19.000 0.119 0.000 1.333 269 A HN 0.490 nan 8.150 nan 0.000 0.409 270 K N 1.725 121.990 120.400 -0.226 0.000 2.240 270 K HA 0.673 4.989 4.320 -0.006 0.000 0.271 270 K C -1.040 175.408 176.600 -0.253 0.000 1.018 270 K CA 0.046 56.098 56.287 -0.392 0.000 0.874 270 K CB 1.372 33.630 32.500 -0.403 0.000 1.098 270 K HN 0.776 nan 8.250 nan 0.000 0.458 271 S N 4.629 120.271 115.700 -0.098 0.000 2.572 271 S HA 0.528 4.994 4.470 -0.006 0.000 0.274 271 S C -0.670 174.193 174.600 0.438 0.000 1.150 271 S CA -0.600 57.642 58.200 0.070 0.000 0.944 271 S CB 0.435 63.709 63.200 0.123 0.000 1.071 271 S HN 0.413 nan 8.310 nan 0.000 0.479 272 F N 2.141 122.137 119.950 0.076 0.000 2.641 272 F HA 0.304 4.829 4.527 -0.004 0.000 0.302 272 F C 1.123 176.963 175.800 0.066 0.000 1.098 272 F CA -0.390 57.667 58.000 0.094 0.000 1.318 272 F CB -0.024 39.000 39.000 0.039 0.000 1.035 272 F HN 0.415 nan 8.300 nan 0.000 0.551 273 T N 0.429 115.128 114.554 0.241 0.000 2.762 273 T HA 0.079 4.425 4.350 -0.006 0.000 0.303 273 T C 1.353 176.125 174.700 0.121 0.000 0.977 273 T CA -0.273 61.911 62.100 0.140 0.000 0.961 273 T CB 1.560 70.486 68.868 0.097 0.000 0.944 273 T HN 0.286 nan 8.240 nan 0.000 0.481 274 E N 3.077 123.331 120.200 0.090 0.000 2.113 274 E HA -0.316 4.030 4.350 -0.006 0.000 0.210 274 E C 1.474 178.122 176.600 0.080 0.000 1.040 274 E CA 1.780 58.223 56.400 0.073 0.000 0.847 274 E CB 0.113 29.841 29.700 0.047 0.000 0.755 274 E HN 0.315 nan 8.360 nan 0.000 0.459 275 K N 0.062 120.503 120.400 0.069 0.000 2.147 275 K HA -0.082 4.234 4.320 -0.006 0.000 0.205 275 K C 2.153 178.799 176.600 0.078 0.000 1.049 275 K CA 1.461 57.785 56.287 0.062 0.000 0.936 275 K CB -0.031 32.497 32.500 0.045 0.000 0.722 275 K HN 0.156 nan 8.250 nan 0.000 0.446 276 R N -0.283 120.271 120.500 0.089 0.000 2.200 276 R HA 0.181 4.517 4.340 -0.006 0.000 0.208 276 R C 2.063 178.454 176.300 0.152 0.000 1.033 276 R CA 0.570 56.728 56.100 0.097 0.000 1.000 276 R CB -0.146 30.199 30.300 0.075 0.000 0.906 276 R HN 0.120 nan 8.270 nan 0.000 0.462 277 I N 1.316 121.992 120.570 0.176 0.000 2.163 277 I HA -0.279 3.888 4.170 -0.006 0.000 0.240 277 I C 1.888 178.180 176.117 0.293 0.000 1.081 277 I CA 1.504 62.956 61.300 0.253 0.000 1.353 277 I CB -0.194 37.910 38.000 0.173 0.000 1.054 277 I HN 0.084 nan 8.210 nan 0.000 0.407 278 K N 0.449 120.955 120.400 0.178 0.000 2.103 278 K HA -0.247 4.069 4.320 -0.006 0.000 0.207 278 K C 2.041 178.713 176.600 0.118 0.000 1.048 278 K CA 1.570 57.936 56.287 0.132 0.000 0.930 278 K CB -0.202 32.347 32.500 0.083 0.000 0.716 278 K HN 0.383 nan 8.250 nan 0.000 0.444 279 E N 1.209 121.479 120.200 0.117 0.000 2.015 279 E HA -0.193 4.153 4.350 -0.006 0.000 0.191 279 E C 1.659 178.326 176.600 0.112 0.000 0.991 279 E CA 1.114 57.569 56.400 0.092 0.000 0.802 279 E CB 0.069 29.811 29.700 0.071 0.000 0.759 279 E HN 0.214 nan 8.360 nan 0.000 0.447 280 N N 1.050 119.848 118.700 0.163 0.000 2.137 280 N HA -0.215 4.521 4.740 -0.006 0.000 0.190 280 N C 1.868 177.459 175.510 0.135 0.000 1.017 280 N CA 1.135 54.296 53.050 0.186 0.000 0.859 280 N CB -0.411 38.259 38.487 0.305 0.000 1.002 280 N HN 0.335 nan 8.380 nan 0.000 0.428 281 I N 1.115 121.753 120.570 0.114 0.000 3.334 281 I HA -0.136 4.030 4.170 -0.006 0.000 0.282 281 I C 1.002 177.161 176.117 0.071 0.000 1.313 281 I CA 0.494 61.769 61.300 -0.043 0.000 1.396 281 I CB -0.008 37.797 38.000 -0.325 0.000 1.054 281 I HN 0.117 nan 8.210 nan 0.000 0.495 282 Q N -0.589 119.259 119.800 0.080 0.000 2.444 282 Q HA -0.046 4.290 4.340 -0.006 0.000 0.206 282 Q C 2.080 178.167 176.000 0.144 0.000 0.948 282 Q CA 0.182 56.056 55.803 0.117 0.000 0.946 282 Q CB 0.322 29.121 28.738 0.101 0.000 1.027 282 Q HN 0.447 nan 8.270 nan 0.000 0.513 283 V N 0.100 120.017 119.914 0.005 0.000 2.546 283 V HA -0.254 3.863 4.120 -0.006 0.000 0.254 283 V C 1.151 177.049 176.094 -0.327 0.000 1.076 283 V CA 1.733 63.956 62.300 -0.129 0.000 1.087 283 V CB -0.315 31.320 31.823 -0.314 0.000 0.674 283 V HN 0.345 nan 8.190 nan 0.000 0.470 284 F N 0.222 120.131 119.950 -0.068 0.000 2.811 284 F HA 0.158 4.682 4.527 -0.005 0.000 0.301 284 F C 2.068 177.837 175.800 -0.052 0.000 1.151 284 F CA 0.653 58.589 58.000 -0.108 0.000 1.412 284 F CB -0.182 38.746 39.000 -0.120 0.000 1.113 284 F HN 0.265 nan 8.300 nan 0.000 0.579 285 E N -0.208 120.107 120.200 0.192 0.000 2.465 285 E HA 0.093 4.439 4.350 -0.006 0.000 0.191 285 E C -0.436 176.343 176.600 0.299 0.000 1.053 285 E CA 0.034 56.561 56.400 0.212 0.000 0.869 285 E CB 0.152 29.966 29.700 0.189 0.000 0.977 285 E HN 0.358 nan 8.360 nan 0.000 0.483 286 F N -0.939 119.010 119.950 -0.002 0.000 2.773 286 F HA 0.369 4.892 4.527 -0.007 0.000 0.314 286 F C -1.799 173.971 175.800 -0.051 0.000 1.160 286 F CA -1.394 56.597 58.000 -0.015 0.000 0.920 286 F CB 0.767 39.757 39.000 -0.016 0.000 1.323 286 F HN -0.254 nan 8.300 nan 0.000 0.457 287 Q N 1.503 121.170 119.800 -0.221 0.000 2.528 287 Q HA 0.823 5.159 4.340 -0.006 0.000 0.289 287 Q C -1.923 173.972 176.000 -0.175 0.000 1.091 287 Q CA -1.249 54.355 55.803 -0.331 0.000 0.797 287 Q CB 3.140 31.791 28.738 -0.145 0.000 1.466 287 Q HN 0.792 nan 8.270 nan 0.000 0.436 288 L N 1.655 122.762 121.223 -0.194 0.000 2.329 288 L HA 0.590 4.926 4.340 -0.006 0.000 0.279 288 L C -2.194 174.681 176.870 0.008 0.000 1.014 288 L CA -2.250 52.519 54.840 -0.120 0.000 0.814 288 L CB 1.770 43.766 42.059 -0.105 0.000 1.257 288 L HN 0.533 nan 8.230 nan 0.000 0.424 289 P HA 0.078 nan 4.420 nan 0.000 0.274 289 P C 0.471 177.808 177.300 0.060 0.000 1.237 289 P CA -0.424 62.723 63.100 0.078 0.000 0.793 289 P CB 1.069 32.834 31.700 0.108 0.000 0.977 290 S N 1.065 116.789 115.700 0.040 0.000 2.407 290 S HA -0.242 4.224 4.470 -0.006 0.000 0.235 290 S C 1.523 176.152 174.600 0.049 0.000 1.036 290 S CA 1.451 59.672 58.200 0.035 0.000 1.013 290 S CB -1.019 62.194 63.200 0.022 0.000 0.820 290 S HN 0.692 nan 8.310 nan 0.000 0.476 291 E N 1.627 121.859 120.200 0.053 0.000 2.274 291 E HA -0.161 4.185 4.350 -0.006 0.000 0.194 291 E C 0.753 177.392 176.600 0.065 0.000 0.996 291 E CA 1.255 57.686 56.400 0.052 0.000 0.840 291 E CB -0.427 29.300 29.700 0.045 0.000 0.772 291 E HN 0.442 nan 8.360 nan 0.000 0.491 292 D N 0.735 121.189 120.400 0.090 0.000 2.162 292 D HA -0.020 4.617 4.640 -0.006 0.000 0.205 292 D C 2.059 178.417 176.300 0.097 0.000 0.964 292 D CA 0.871 54.935 54.000 0.107 0.000 0.847 292 D CB -0.107 40.802 40.800 0.180 0.000 0.988 292 D HN 0.091 nan 8.370 nan 0.000 0.480 293 M N 0.552 120.223 119.600 0.119 0.000 2.106 293 M HA -0.160 4.316 4.480 -0.006 0.000 0.259 293 M C 1.891 178.289 176.300 0.163 0.000 1.068 293 M CA 1.381 56.796 55.300 0.191 0.000 1.100 293 M CB -0.789 31.888 32.600 0.127 0.000 1.351 293 M HN 0.003 nan 8.290 nan 0.000 0.404 294 K N -0.391 120.065 120.400 0.094 0.000 2.155 294 K HA -0.032 4.284 4.320 -0.006 0.000 0.203 294 K C 2.031 178.660 176.600 0.047 0.000 1.052 294 K CA 0.697 57.025 56.287 0.068 0.000 0.948 294 K CB -0.011 32.517 32.500 0.047 0.000 0.728 294 K HN 0.105 nan 8.250 nan 0.000 0.448 295 V N 1.507 121.444 119.914 0.038 0.000 2.515 295 V HA -0.189 3.927 4.120 -0.006 0.000 0.250 295 V C 1.933 178.012 176.094 -0.025 0.000 1.058 295 V CA 1.446 63.754 62.300 0.013 0.000 1.064 295 V CB -0.306 31.527 31.823 0.016 0.000 0.675 295 V HN 0.290 nan 8.190 nan 0.000 0.461 296 I N -0.280 120.257 120.570 -0.056 0.000 2.500 296 I HA -0.124 4.042 4.170 -0.006 0.000 0.252 296 I C 2.069 178.079 176.117 -0.178 0.000 1.142 296 I CA 0.897 62.059 61.300 -0.230 0.000 1.451 296 I CB -0.456 37.227 38.000 -0.528 0.000 1.093 296 I HN 0.272 nan 8.210 nan 0.000 0.430 297 D N 0.987 121.392 120.400 0.008 0.000 2.221 297 D HA -0.162 4.474 4.640 -0.006 0.000 0.204 297 D C 2.330 178.650 176.300 0.033 0.000 0.982 297 D CA 1.759 55.806 54.000 0.078 0.000 0.857 297 D CB -0.107 40.758 40.800 0.108 0.000 0.934 297 D HN 0.372 nan 8.370 nan 0.000 0.475 298 S N -0.185 115.523 115.700 0.013 0.000 2.481 298 S HA -0.025 4.441 4.470 -0.006 0.000 0.231 298 S C 2.096 176.718 174.600 0.036 0.000 0.996 298 S CA 0.186 58.400 58.200 0.023 0.000 0.942 298 S CB -0.444 62.767 63.200 0.018 0.000 0.768 298 S HN 0.254 nan 8.310 nan 0.000 0.520 299 L N 1.103 122.337 121.223 0.019 0.000 2.275 299 L HA 0.048 4.384 4.340 -0.006 0.000 0.215 299 L C 1.052 178.031 176.870 0.180 0.000 1.119 299 L CA 0.215 55.105 54.840 0.084 0.000 0.790 299 L CB -1.121 40.918 42.059 -0.034 0.000 0.919 299 L HN 0.307 nan 8.230 nan 0.000 0.443 300 N N 1.553 120.322 118.700 0.114 0.000 2.217 300 N HA -0.157 4.579 4.740 -0.006 0.000 0.268 300 N C 0.777 176.370 175.510 0.137 0.000 1.290 300 N CA 0.670 53.802 53.050 0.136 0.000 0.831 300 N CB 0.391 38.926 38.487 0.081 0.000 1.057 300 N HN 0.210 nan 8.380 nan 0.000 0.481 301 R N 1.554 122.152 120.500 0.163 0.000 2.539 301 R HA 0.209 4.545 4.340 -0.006 0.000 0.342 301 R C -0.315 176.049 176.300 0.106 0.000 0.941 301 R CA -0.566 55.599 56.100 0.108 0.000 1.146 301 R CB -0.293 30.046 30.300 0.064 0.000 1.541 301 R HN 0.396 nan 8.270 nan 0.000 0.525 302 N N 1.264 120.030 118.700 0.109 0.000 2.740 302 N HA -0.207 4.529 4.740 -0.006 0.000 0.248 302 N C -1.095 174.466 175.510 0.085 0.000 1.062 302 N CA 0.884 53.976 53.050 0.070 0.000 0.704 302 N CB -1.389 37.122 38.487 0.039 0.000 0.968 302 N HN 0.412 nan 8.380 nan 0.000 0.547 303 F N 0.716 120.662 119.950 -0.006 0.000 2.408 303 F HA 0.416 4.939 4.527 -0.006 0.000 0.344 303 F C 0.670 176.434 175.800 -0.059 0.000 1.112 303 F CA -0.784 57.177 58.000 -0.064 0.000 1.096 303 F CB 0.753 39.653 39.000 -0.167 0.000 1.129 303 F HN -0.107 nan 8.300 nan 0.000 0.486 304 R N 5.602 125.627 120.500 -0.792 0.000 2.265 304 R HA 0.180 4.516 4.340 -0.006 0.000 0.328 304 R C -0.104 175.863 176.300 -0.556 0.000 0.969 304 R CA -0.503 55.314 56.100 -0.472 0.000 0.832 304 R CB 0.746 30.813 30.300 -0.387 0.000 1.139 304 R HN 0.801 nan 8.270 nan 0.000 0.457 305 Y N 1.114 121.472 120.300 0.096 0.000 2.352 305 Y HA -0.071 4.475 4.550 -0.006 0.000 0.292 305 Y C 0.937 176.894 175.900 0.095 0.000 1.136 305 Y CA 0.577 58.769 58.100 0.153 0.000 1.227 305 Y CB 0.576 39.164 38.460 0.215 0.000 0.991 305 Y HN 0.165 nan 8.280 nan 0.000 0.545 306 V N 1.023 121.093 119.914 0.260 0.000 2.325 306 V HA 0.105 4.221 4.120 -0.006 0.000 0.280 306 V C 0.644 176.863 176.094 0.209 0.000 1.016 306 V CA -0.031 62.444 62.300 0.291 0.000 0.818 306 V CB 1.030 33.121 31.823 0.447 0.000 1.019 306 V HN 0.359 nan 8.190 nan 0.000 0.434 307 T N 0.791 115.508 114.554 0.271 0.000 3.081 307 T HA 0.255 4.602 4.350 -0.006 0.000 0.250 307 T C 1.129 176.169 174.700 0.566 0.000 1.100 307 T CA 0.434 62.780 62.100 0.411 0.000 1.038 307 T CB 0.158 69.236 68.868 0.349 0.000 0.962 307 T HN 1.591 nan 8.240 nan 0.000 0.516 308 A N 1.592 124.692 122.820 0.467 0.000 2.519 308 A HA -0.223 4.093 4.320 -0.006 0.000 0.297 308 A C 0.960 178.522 177.584 -0.038 0.000 1.472 308 A CA 0.951 53.139 52.037 0.251 0.000 0.739 308 A CB -2.543 16.450 19.000 -0.012 0.000 1.096 308 A HN 0.522 nan 8.150 nan 0.000 0.414 309 D N -0.574 119.959 120.400 0.223 0.000 2.218 309 D HA -0.093 4.543 4.640 -0.006 0.000 0.204 309 D C 1.502 177.807 176.300 0.009 0.000 0.976 309 D CA 2.066 56.136 54.000 0.116 0.000 0.853 309 D CB -0.277 40.652 40.800 0.214 0.000 0.939 309 D HN 0.981 nan 8.370 nan 0.000 0.481 310 F N -0.281 119.715 119.950 0.078 0.000 2.250 310 F HA -0.037 4.486 4.527 -0.006 0.000 0.301 310 F C 1.765 177.661 175.800 0.160 0.000 1.077 310 F CA 0.995 59.045 58.000 0.083 0.000 1.348 310 F CB -0.779 38.265 39.000 0.073 0.000 1.040 310 F HN -0.048 nan 8.300 nan 0.000 0.509 311 A N 0.823 123.198 122.820 -0.743 0.000 2.345 311 A HA 0.307 4.624 4.320 -0.006 0.000 0.225 311 A C 0.813 178.174 177.584 -0.373 0.000 1.243 311 A CA -0.378 51.353 52.037 -0.510 0.000 0.875 311 A CB -0.816 17.656 19.000 -0.880 0.000 0.929 311 A HN 0.243 nan 8.150 nan 0.000 0.502 312 I N 0.180 120.526 120.570 -0.374 0.000 2.752 312 I HA 0.213 4.379 4.170 -0.006 0.000 0.287 312 I C 1.644 177.676 176.117 -0.141 0.000 1.188 312 I CA 1.730 62.709 61.300 -0.535 0.000 1.427 312 I CB -0.601 37.160 38.000 -0.399 0.000 1.365 312 I HN 0.505 nan 8.210 nan 0.000 0.585 313 G N 4.319 113.001 108.800 -0.196 0.000 2.184 313 G HA2 -0.258 3.698 3.960 -0.006 0.000 0.264 313 G HA3 -0.258 3.698 3.960 -0.006 0.000 0.264 313 G C 0.550 175.416 174.900 -0.056 0.000 0.975 313 G CA 0.200 45.298 45.100 -0.004 0.000 0.642 313 G HN 0.783 nan 8.290 nan 0.000 0.536 314 H N 1.649 120.379 119.070 -0.565 0.000 2.764 314 H HA 0.273 4.826 4.556 -0.006 0.000 0.341 314 H C -0.542 174.560 175.328 -0.377 0.000 1.072 314 H CA -0.874 54.647 56.048 -0.878 0.000 1.444 314 H CB 1.288 30.330 29.762 -1.200 0.000 1.458 314 H HN 0.023 nan 8.280 nan 0.000 0.572 315 P HA -0.205 nan 4.420 nan 0.000 0.219 315 P C 0.487 177.788 177.300 0.002 0.000 1.158 315 P CA 1.590 64.681 63.100 -0.013 0.000 0.895 315 P CB 0.405 32.081 31.700 -0.040 0.000 0.792 316 N N -2.772 115.952 118.700 0.040 0.000 2.251 316 N HA 0.016 4.752 4.740 -0.006 0.000 0.217 316 N C -0.108 175.175 175.510 -0.379 0.000 1.124 316 N CA -0.310 52.603 53.050 -0.229 0.000 0.843 316 N CB -0.597 37.691 38.487 -0.332 0.000 1.024 316 N HN 0.218 nan 8.380 nan 0.000 0.501 317 Y N 3.790 123.833 120.300 -0.429 0.000 2.729 317 Y HA 0.063 4.609 4.550 -0.006 0.000 0.331 317 Y C -1.195 174.422 175.900 -0.472 0.000 1.208 317 Y CA -1.352 56.445 58.100 -0.505 0.000 1.521 317 Y CB 0.884 39.117 38.460 -0.379 0.000 1.233 317 Y HN 0.096 nan 8.280 nan 0.000 0.539 318 P HA -0.118 nan 4.420 nan 0.000 0.222 318 P C 0.596 177.512 177.300 -0.640 0.000 1.153 318 P CA 1.214 63.779 63.100 -0.892 0.000 0.798 318 P CB 0.093 31.189 31.700 -1.008 0.000 0.796 319 F N -0.072 119.421 119.950 -0.761 0.000 2.773 319 F HA 0.190 4.713 4.527 -0.007 0.000 0.304 319 F C 2.131 177.867 175.800 -0.106 0.000 1.129 319 F CA -0.140 57.642 58.000 -0.363 0.000 1.378 319 F CB -1.207 37.605 39.000 -0.313 0.000 1.095 319 F HN -0.127 nan 8.300 nan 0.000 0.565 320 S N -1.101 114.639 115.700 0.067 0.000 2.395 320 S HA -0.072 4.395 4.470 -0.006 0.000 0.225 320 S C 0.508 175.139 174.600 0.051 0.000 1.027 320 S CA 0.531 58.806 58.200 0.126 0.000 0.965 320 S CB -0.185 63.088 63.200 0.122 0.000 0.812 320 S HN 0.195 nan 8.310 nan 0.000 0.482 321 D N 1.253 121.650 120.400 -0.006 0.000 2.339 321 D HA 0.133 4.769 4.640 -0.006 0.000 0.245 321 D C 1.114 177.413 176.300 -0.002 0.000 1.115 321 D CA -0.146 53.826 54.000 -0.046 0.000 0.917 321 D CB 0.375 41.095 40.800 -0.134 0.000 1.192 321 D HN 0.099 nan 8.370 nan 0.000 0.428 322 E N 0.310 120.514 120.200 0.006 0.000 2.114 322 E HA -0.214 4.132 4.350 -0.006 0.000 0.199 322 E C -0.179 176.541 176.600 0.199 0.000 1.008 322 E CA 1.577 58.040 56.400 0.104 0.000 0.810 322 E CB 0.159 29.956 29.700 0.162 0.000 0.739 322 E HN 0.599 nan 8.360 nan 0.000 0.456 323 Y N 0.000 120.278 120.300 -0.036 0.000 2.660 323 Y HA 0.000 4.546 4.550 -0.006 0.000 0.201 323 Y CA 0.000 58.074 58.100 -0.043 0.000 1.940 323 Y CB 0.000 38.436 38.460 -0.040 0.000 1.050 323 Y HN 0.000 nan 8.280 nan 0.000 0.758