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 1zup_1_A DATA FIRST_RESID -1 DATA SEQUENCE HHXQVRIERA ERIESELEEH VGDQTFVEES RFLEEDEQRE GEILDQIIFV DATA SEQUENCE DGKRRSFVRI TTDEGITGIF AELCVGAVIW DREGGTKTLF SPDKPPVKER DATA SEQUENCE VLGFSQSFQE EGYEEVGGIL FKVVKEGKDA XQSIDLYXRS LEIEEVRKHX DATA SEQUENCE DKNILIVKDG PAARELPFEE NVGPIGLVKN IGVTELSKED FKKLRFLKKG DATA SEQUENCE KRSKXFVSSX XXXLKKVGAY VKLIDGEGIR GLVRLETYVK DDNQIPYIRK DATA SEQUENCE VFDDLAKTLP HLTADLPXXX XXXNILPIQF LEENLSYYLT DKNYXNTRLF DATA SEQUENCE AYI 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 H HA 0.000 nan 4.556 nan 0.000 0.296 -1 H C 0.000 175.279 175.328 -0.082 0.000 0.993 -1 H CA 0.000 55.988 56.048 -0.101 0.000 1.023 -1 H CB 0.000 29.736 29.762 -0.042 0.000 1.292 3 V N 1.955 121.878 119.914 0.014 0.000 2.318 3 V HA 0.852 4.966 4.120 -0.009 0.000 0.271 3 V C 0.760 176.859 176.094 0.008 0.000 1.030 3 V CA -0.009 62.298 62.300 0.011 0.000 0.844 3 V CB 0.882 32.710 31.823 0.007 0.000 1.015 3 V HN 1.093 nan 8.190 nan 0.000 0.460 4 R N 5.611 126.118 120.500 0.011 0.000 2.216 4 R HA 0.673 5.007 4.340 -0.009 0.000 0.332 4 R C -0.478 175.826 176.300 0.006 0.000 1.056 4 R CA -0.144 55.960 56.100 0.006 0.000 0.901 4 R CB 0.108 30.414 30.300 0.011 0.000 1.039 4 R HN 0.780 nan 8.270 nan 0.000 0.456 5 I N 2.383 122.951 120.570 -0.003 0.000 2.336 5 I HA 0.252 4.416 4.170 -0.009 0.000 0.292 5 I C 0.164 176.274 176.117 -0.011 0.000 0.991 5 I CA -0.608 60.691 61.300 -0.002 0.000 1.227 5 I CB 2.205 40.202 38.000 -0.006 0.000 1.366 5 I HN 0.675 nan 8.210 nan 0.000 0.466 6 E N 4.888 125.088 120.200 -0.000 0.000 2.460 6 E HA 0.179 4.523 4.350 -0.009 0.000 0.200 6 E C 0.232 176.829 176.600 -0.004 0.000 1.011 6 E CA 0.143 56.537 56.400 -0.010 0.000 0.912 6 E CB 0.761 30.470 29.700 0.015 0.000 0.953 6 E HN 0.530 nan 8.360 nan 0.000 0.494 7 R N -0.449 120.054 120.500 0.005 0.000 2.634 7 R HA 0.582 4.917 4.340 -0.009 0.000 0.263 7 R C -1.983 174.319 176.300 0.002 0.000 1.060 7 R CA -0.291 55.812 56.100 0.005 0.000 0.898 7 R CB 1.491 31.802 30.300 0.018 0.000 1.253 7 R HN -0.013 nan 8.270 nan 0.000 0.461 8 A N 1.431 124.250 122.820 -0.002 0.000 2.520 8 A HA 0.689 5.004 4.320 -0.009 0.000 0.298 8 A C -1.586 175.996 177.584 -0.003 0.000 1.051 8 A CA -0.554 51.481 52.037 -0.003 0.000 0.690 8 A CB 2.312 21.308 19.000 -0.007 0.000 1.281 8 A HN 0.484 nan 8.150 nan 0.000 0.402 9 E N 0.535 120.733 120.200 -0.004 0.000 2.321 9 E HA 0.348 4.693 4.350 -0.009 0.000 0.281 9 E C -0.798 175.799 176.600 -0.005 0.000 0.910 9 E CA -0.889 55.509 56.400 -0.003 0.000 0.770 9 E CB 2.347 32.047 29.700 -0.001 0.000 1.225 9 E HN 0.828 nan 8.360 nan 0.000 0.417 10 R N 1.899 122.397 120.500 -0.004 0.000 2.623 10 R HA 0.255 4.589 4.340 -0.009 0.000 0.271 10 R C -0.276 176.021 176.300 -0.004 0.000 1.043 10 R CA 0.120 56.217 56.100 -0.004 0.000 1.083 10 R CB 0.271 30.569 30.300 -0.003 0.000 0.974 10 R HN 0.591 nan 8.270 nan 0.000 0.436 11 I N 3.837 124.404 120.570 -0.006 0.000 2.336 11 I HA 0.085 4.249 4.170 -0.009 0.000 0.292 11 I C 0.931 177.045 176.117 -0.004 0.000 0.991 11 I CA -0.399 60.897 61.300 -0.007 0.000 1.227 11 I CB 1.964 39.957 38.000 -0.012 0.000 1.366 11 I HN 0.693 nan 8.210 nan 0.000 0.466 12 E N 2.950 123.149 120.200 -0.001 0.000 2.166 12 E HA 0.044 4.389 4.350 -0.009 0.000 0.192 12 E C 0.488 177.089 176.600 0.003 0.000 0.967 12 E CA 0.515 56.915 56.400 0.001 0.000 0.840 12 E CB 0.493 30.195 29.700 0.002 0.000 0.795 12 E HN 0.695 nan 8.360 nan 0.000 0.470 13 S N -0.656 115.046 115.700 0.003 0.000 2.671 13 S HA 0.322 4.786 4.470 -0.009 0.000 0.277 13 S C 0.272 174.875 174.600 0.006 0.000 1.165 13 S CA -0.699 57.505 58.200 0.006 0.000 0.822 13 S CB 1.624 64.830 63.200 0.009 0.000 1.150 13 S HN -0.221 nan 8.310 nan 0.000 0.479 14 E N 0.472 120.677 120.200 0.009 0.000 2.502 14 E HA 0.222 4.567 4.350 -0.009 0.000 0.194 14 E C 0.510 177.125 176.600 0.025 0.000 1.062 14 E CA 0.345 56.751 56.400 0.011 0.000 0.867 14 E CB -0.245 29.461 29.700 0.010 0.000 0.888 14 E HN 0.589 nan 8.360 nan 0.000 0.510 15 L N 1.051 122.291 121.223 0.029 0.000 3.062 15 L HA 0.215 4.549 4.340 -0.009 0.000 0.255 15 L C 0.719 177.618 176.870 0.049 0.000 1.274 15 L CA -0.297 54.567 54.840 0.041 0.000 1.047 15 L CB -0.022 42.055 42.059 0.031 0.000 1.402 15 L HN -0.094 nan 8.230 nan 0.000 0.550 16 E N 1.050 121.284 120.200 0.057 0.000 2.319 16 E HA 0.302 4.647 4.350 -0.009 0.000 0.268 16 E C 0.129 176.798 176.600 0.115 0.000 1.050 16 E CA -0.768 55.667 56.400 0.059 0.000 0.878 16 E CB 0.394 30.115 29.700 0.035 0.000 1.066 16 E HN 0.521 nan 8.360 nan 0.000 0.406 17 E N 0.683 120.933 120.200 0.084 0.000 2.708 17 E HA -0.074 4.271 4.350 -0.009 0.000 0.260 17 E C -0.503 176.207 176.600 0.184 0.000 0.937 17 E CA 0.476 56.936 56.400 0.100 0.000 0.953 17 E CB -0.215 29.514 29.700 0.048 0.000 0.915 17 E HN 0.672 nan 8.360 nan 0.000 0.487 18 H N 1.838 120.904 119.070 -0.007 0.000 2.886 18 H HA 0.134 4.684 4.556 -0.010 0.000 0.329 18 H C -0.368 174.953 175.328 -0.012 0.000 1.044 18 H CA -0.809 55.234 56.048 -0.008 0.000 1.456 18 H CB 0.899 30.657 29.762 -0.007 0.000 1.464 18 H HN 0.293 nan 8.280 nan 0.000 0.573 19 V N 3.699 123.653 119.914 0.067 0.000 2.439 19 V HA 0.261 4.375 4.120 -0.009 0.000 0.282 19 V C 0.917 177.021 176.094 0.017 0.000 1.039 19 V CA -0.420 61.896 62.300 0.027 0.000 0.913 19 V CB 1.462 33.286 31.823 0.002 0.000 0.983 19 V HN 0.922 nan 8.190 nan 0.000 0.460 20 G N 2.636 111.439 108.800 0.005 0.000 2.511 20 G HA2 0.462 4.417 3.960 -0.009 0.000 0.316 20 G HA3 0.462 4.417 3.960 -0.009 0.000 0.316 20 G C -0.651 174.229 174.900 -0.034 0.000 1.210 20 G CA -0.648 44.449 45.100 -0.007 0.000 0.969 20 G HN 0.628 nan 8.290 nan 0.000 0.492 21 D N -0.077 120.301 120.400 -0.036 0.000 2.390 21 D HA 0.115 4.750 4.640 -0.009 0.000 0.236 21 D C 0.790 177.008 176.300 -0.135 0.000 1.189 21 D CA 0.488 54.456 54.000 -0.054 0.000 0.887 21 D CB 0.528 41.317 40.800 -0.019 0.000 1.198 21 D HN 0.293 nan 8.370 nan 0.000 0.444 22 Q N -0.143 119.535 119.800 -0.204 0.000 2.421 22 Q HA 0.266 4.600 4.340 -0.009 0.000 0.255 22 Q C -0.242 175.350 176.000 -0.681 0.000 1.013 22 Q CA 0.330 55.855 55.803 -0.463 0.000 0.895 22 Q CB 0.691 29.068 28.738 -0.601 0.000 1.271 22 Q HN 0.303 nan 8.270 nan 0.000 0.460 23 T N 1.816 115.870 114.554 -0.834 0.000 2.856 23 T HA 0.617 4.962 4.350 -0.009 0.000 0.283 23 T C -1.155 172.978 174.700 -0.944 0.000 1.008 23 T CA -0.413 61.279 62.100 -0.680 0.000 0.997 23 T CB 0.439 69.115 68.868 -0.320 0.000 0.992 23 T HN 0.267 nan 8.240 nan 0.000 0.454 24 F N 1.171 121.057 119.950 -0.107 0.000 2.639 24 F HA 0.783 5.305 4.527 -0.009 0.000 0.339 24 F C 0.235 175.998 175.800 -0.062 0.000 1.071 24 F CA -1.039 56.902 58.000 -0.098 0.000 0.994 24 F CB 1.187 40.137 39.000 -0.083 0.000 1.341 24 F HN 0.366 nan 8.300 nan 0.000 0.498 25 V N -2.533 117.467 119.914 0.144 0.000 3.113 25 V HA 0.581 4.695 4.120 -0.009 0.000 0.316 25 V C 0.332 176.463 176.094 0.062 0.000 1.125 25 V CA -0.528 61.810 62.300 0.063 0.000 1.026 25 V CB 1.335 33.172 31.823 0.022 0.000 1.080 25 V HN 0.718 nan 8.190 nan 0.000 0.444 26 E N 0.411 120.633 120.200 0.037 0.000 2.107 26 E HA 0.167 4.512 4.350 -0.009 0.000 0.191 26 E C 0.689 177.301 176.600 0.019 0.000 0.982 26 E CA 1.526 57.943 56.400 0.028 0.000 0.809 26 E CB -0.237 29.477 29.700 0.023 0.000 0.756 26 E HN 1.353 nan 8.360 nan 0.000 0.459 27 E N -0.745 119.462 120.200 0.012 0.000 2.308 27 E HA 0.590 4.934 4.350 -0.009 0.000 0.275 27 E C -0.682 175.903 176.600 -0.025 0.000 0.890 27 E CA -0.204 56.200 56.400 0.007 0.000 0.754 27 E CB 1.815 31.526 29.700 0.019 0.000 1.207 27 E HN 0.208 nan 8.360 nan 0.000 0.426 28 S N 1.020 116.689 115.700 -0.052 0.000 2.523 28 S HA 0.406 4.870 4.470 -0.009 0.000 0.275 28 S C 0.278 174.797 174.600 -0.135 0.000 1.281 28 S CA -0.517 57.557 58.200 -0.210 0.000 1.050 28 S CB 0.575 63.531 63.200 -0.406 0.000 0.937 28 S HN 0.471 nan 8.310 nan 0.000 0.492 29 R N 1.825 122.239 120.500 -0.145 0.000 4.017 29 R HA 0.242 4.576 4.340 -0.009 0.000 0.272 29 R C -1.007 175.326 176.300 0.054 0.000 1.516 29 R CA -0.227 55.873 56.100 -0.001 0.000 1.519 29 R CB -0.237 30.083 30.300 0.033 0.000 1.422 29 R HN 0.426 nan 8.270 nan 0.000 0.719 30 F N 0.805 120.845 119.950 0.151 0.000 2.506 30 F HA 0.056 4.577 4.527 -0.010 0.000 0.351 30 F C 1.127 176.999 175.800 0.120 0.000 1.136 30 F CA -0.296 57.812 58.000 0.180 0.000 1.298 30 F CB 0.557 39.638 39.000 0.136 0.000 1.145 30 F HN 0.106 nan 8.300 nan 0.000 0.593 31 L N 4.262 125.687 121.223 0.336 0.000 2.401 31 L HA 0.114 4.448 4.340 -0.009 0.000 0.283 31 L C 1.192 178.159 176.870 0.162 0.000 1.151 31 L CA -0.185 54.766 54.840 0.184 0.000 0.942 31 L CB 0.241 42.373 42.059 0.122 0.000 1.283 31 L HN 0.633 nan 8.230 nan 0.000 0.442 32 E N 1.969 122.249 120.200 0.133 0.000 2.268 32 E HA -0.175 4.169 4.350 -0.009 0.000 0.195 32 E C 1.776 178.400 176.600 0.039 0.000 0.995 32 E CA 0.650 57.098 56.400 0.079 0.000 0.836 32 E CB 0.272 30.012 29.700 0.067 0.000 0.763 32 E HN 0.671 nan 8.360 nan 0.000 0.491 33 E N 1.404 121.628 120.200 0.041 0.000 2.268 33 E HA -0.140 4.205 4.350 -0.009 0.000 0.195 33 E C 0.394 177.007 176.600 0.020 0.000 0.995 33 E CA 0.291 56.705 56.400 0.023 0.000 0.836 33 E CB -0.298 29.412 29.700 0.017 0.000 0.763 33 E HN -0.015 nan 8.360 nan 0.000 0.491 34 D N 1.702 122.123 120.400 0.035 0.000 2.419 34 D HA 0.008 4.642 4.640 -0.009 0.000 0.236 34 D C -0.601 175.714 176.300 0.024 0.000 1.165 34 D CA 0.528 54.550 54.000 0.037 0.000 0.882 34 D CB 0.625 41.468 40.800 0.073 0.000 1.201 34 D HN 0.236 nan 8.370 nan 0.000 0.443 35 E N 1.731 121.946 120.200 0.026 0.000 2.347 35 E HA 0.106 4.450 4.350 -0.009 0.000 0.285 35 E C -1.324 175.296 176.600 0.034 0.000 0.925 35 E CA -0.748 55.664 56.400 0.020 0.000 0.779 35 E CB 0.871 30.577 29.700 0.009 0.000 1.233 35 E HN 0.449 nan 8.360 nan 0.000 0.414 36 Q N 3.856 123.680 119.800 0.039 0.000 2.263 36 Q HA 0.058 4.392 4.340 -0.009 0.000 0.289 36 Q C -0.721 175.303 176.000 0.039 0.000 1.061 36 Q CA 0.200 56.033 55.803 0.050 0.000 0.927 36 Q CB 0.526 29.294 28.738 0.051 0.000 1.154 36 Q HN 0.320 nan 8.270 nan 0.000 0.378 37 R N 2.605 123.131 120.500 0.044 0.000 2.832 37 R HA 0.264 4.598 4.340 -0.009 0.000 0.271 37 R C -0.833 175.493 176.300 0.043 0.000 0.996 37 R CA -1.066 55.056 56.100 0.037 0.000 0.977 37 R CB 0.989 31.308 30.300 0.033 0.000 1.168 37 R HN 0.706 nan 8.270 nan 0.000 0.482 38 E N 0.287 120.510 120.200 0.038 0.000 2.502 38 E HA 0.177 4.521 4.350 -0.009 0.000 0.261 38 E C -0.085 176.543 176.600 0.046 0.000 0.974 38 E CA 0.606 57.031 56.400 0.042 0.000 0.936 38 E CB 0.505 30.226 29.700 0.035 0.000 0.926 38 E HN 0.666 nan 8.360 nan 0.000 0.459 39 G N 3.152 111.984 108.800 0.053 0.000 2.820 39 G HA2 0.521 4.475 3.960 -0.009 0.000 0.291 39 G HA3 0.521 4.475 3.960 -0.009 0.000 0.291 39 G C -0.922 174.009 174.900 0.051 0.000 1.323 39 G CA -0.653 44.481 45.100 0.057 0.000 1.055 39 G HN 0.564 nan 8.290 nan 0.000 0.520 40 E N -0.467 119.764 120.200 0.052 0.000 2.256 40 E HA 0.306 4.651 4.350 -0.009 0.000 0.267 40 E C -0.395 176.237 176.600 0.053 0.000 0.892 40 E CA -0.818 55.608 56.400 0.044 0.000 0.775 40 E CB 2.444 32.167 29.700 0.038 0.000 1.207 40 E HN 0.143 nan 8.360 nan 0.000 0.420 41 I N 3.031 123.627 120.570 0.043 0.000 2.618 41 I HA 0.013 4.177 4.170 -0.009 0.000 0.284 41 I C 0.410 176.591 176.117 0.106 0.000 1.146 41 I CA 0.214 61.551 61.300 0.061 0.000 1.425 41 I CB -0.243 37.771 38.000 0.022 0.000 1.383 41 I HN 0.422 nan 8.210 nan 0.000 0.562 42 L N 6.250 127.571 121.223 0.163 0.000 2.439 42 L HA 0.093 4.427 4.340 -0.009 0.000 0.269 42 L C 1.359 178.372 176.870 0.239 0.000 1.179 42 L CA -0.101 54.850 54.840 0.186 0.000 0.828 42 L CB 0.440 42.619 42.059 0.200 0.000 1.106 42 L HN 0.507 nan 8.230 nan 0.000 0.467 43 D N 0.606 121.076 120.400 0.118 0.000 2.213 43 D HA 0.000 4.634 4.640 -0.009 0.000 0.205 43 D C 0.241 176.515 176.300 -0.043 0.000 0.961 43 D CA 1.151 55.160 54.000 0.015 0.000 0.853 43 D CB 0.383 41.170 40.800 -0.021 0.000 0.967 43 D HN 0.515 nan 8.370 nan 0.000 0.496 44 Q N -0.392 119.454 119.800 0.076 0.000 2.377 44 Q HA 0.632 4.966 4.340 -0.009 0.000 0.279 44 Q C -1.053 175.062 176.000 0.192 0.000 1.049 44 Q CA -0.465 55.385 55.803 0.078 0.000 0.825 44 Q CB 3.258 31.991 28.738 -0.008 0.000 1.401 44 Q HN -0.065 nan 8.270 nan 0.000 0.404 45 I N 1.949 122.667 120.570 0.247 0.000 2.692 45 I HA 0.432 4.596 4.170 -0.009 0.000 0.293 45 I C -0.956 175.101 176.117 -0.100 0.000 1.200 45 I CA -0.696 60.597 61.300 -0.012 0.000 1.036 45 I CB 2.136 40.002 38.000 -0.224 0.000 1.258 45 I HN 0.455 nan 8.210 nan 0.000 0.421 46 I N 5.166 125.605 120.570 -0.218 0.000 2.315 46 I HA 0.341 4.506 4.170 -0.009 0.000 0.291 46 I C -0.899 175.031 176.117 -0.311 0.000 1.006 46 I CA -0.257 60.931 61.300 -0.187 0.000 1.265 46 I CB 0.759 38.640 38.000 -0.199 0.000 1.387 46 I HN 0.294 nan 8.210 nan 0.000 0.475 47 F N 5.630 125.603 119.950 0.039 0.000 2.443 47 F HA 0.529 5.050 4.527 -0.010 0.000 0.335 47 F C 0.061 175.891 175.800 0.049 0.000 1.104 47 F CA -0.769 57.261 58.000 0.050 0.000 1.013 47 F CB 1.601 40.642 39.000 0.068 0.000 1.136 47 F HN 0.009 nan 8.300 nan 0.000 0.470 48 V N 2.648 122.696 119.914 0.223 0.000 2.540 48 V HA 0.545 4.659 4.120 -0.009 0.000 0.302 48 V C -0.869 175.318 176.094 0.155 0.000 1.035 48 V CA -0.443 61.957 62.300 0.167 0.000 0.873 48 V CB 1.842 33.740 31.823 0.126 0.000 0.992 48 V HN 0.739 nan 8.190 nan 0.000 0.428 49 D N 1.512 121.990 120.400 0.130 0.000 2.665 49 D HA 0.738 5.372 4.640 -0.009 0.000 0.287 49 D C -0.484 175.853 176.300 0.062 0.000 1.266 49 D CA 0.036 54.093 54.000 0.095 0.000 0.830 49 D CB 2.629 43.489 40.800 0.100 0.000 1.356 49 D HN 0.798 nan 8.370 nan 0.000 0.437 50 G N 0.273 109.098 108.800 0.042 0.000 2.660 50 G HA2 0.604 4.558 3.960 -0.009 0.000 0.294 50 G HA3 0.604 4.558 3.960 -0.009 0.000 0.294 50 G C -1.533 173.380 174.900 0.021 0.000 1.369 50 G CA -0.524 44.588 45.100 0.020 0.000 0.912 50 G HN 0.361 nan 8.290 nan 0.000 0.479 51 K N -0.288 120.121 120.400 0.015 0.000 2.482 51 K HA 0.647 4.961 4.320 -0.009 0.000 0.251 51 K C -0.348 176.256 176.600 0.007 0.000 0.936 51 K CA -0.817 55.479 56.287 0.014 0.000 0.791 51 K CB 1.629 34.143 32.500 0.024 0.000 1.213 51 K HN 0.804 nan 8.250 nan 0.000 0.428 52 R N 1.560 122.055 120.500 -0.008 0.000 2.803 52 R HA 0.646 4.981 4.340 -0.009 0.000 0.276 52 R C -1.079 175.176 176.300 -0.076 0.000 0.978 52 R CA -1.085 55.000 56.100 -0.026 0.000 0.939 52 R CB 1.901 32.190 30.300 -0.018 0.000 1.179 52 R HN 0.471 nan 8.270 nan 0.000 0.472 53 R N 1.542 121.957 120.500 -0.141 0.000 2.532 53 R HA 0.391 4.725 4.340 -0.009 0.000 0.297 53 R C -1.324 174.650 176.300 -0.543 0.000 0.984 53 R CA -0.463 55.447 56.100 -0.317 0.000 0.884 53 R CB 2.218 32.312 30.300 -0.343 0.000 1.182 53 R HN 0.814 nan 8.270 nan 0.000 0.442 54 S N 3.968 119.370 115.700 -0.497 0.000 2.489 54 S HA 0.401 4.865 4.470 -0.009 0.000 0.291 54 S C -0.253 174.022 174.600 -0.540 0.000 1.151 54 S CA -0.590 57.369 58.200 -0.403 0.000 1.082 54 S CB 0.879 63.971 63.200 -0.180 0.000 1.019 54 S HN 0.513 nan 8.310 nan 0.000 0.492 55 F N 1.426 121.379 119.950 0.005 0.000 2.389 55 F HA 0.384 4.905 4.527 -0.010 0.000 0.275 55 F C 0.569 176.314 175.800 -0.092 0.000 1.009 55 F CA -0.016 57.956 58.000 -0.046 0.000 1.187 55 F CB 0.048 39.002 39.000 -0.076 0.000 1.139 55 F HN 0.272 nan 8.300 nan 0.000 0.613 56 V N 0.550 120.525 119.914 0.101 0.000 2.709 56 V HA 0.444 4.558 4.120 -0.009 0.000 0.308 56 V C -0.700 175.437 176.094 0.070 0.000 1.062 56 V CA -1.008 61.267 62.300 -0.042 0.000 0.901 56 V CB 2.191 33.775 31.823 -0.398 0.000 1.003 56 V HN 0.117 nan 8.190 nan 0.000 0.425 57 R N 4.316 124.853 120.500 0.062 0.000 2.346 57 R HA 0.782 5.116 4.340 -0.009 0.000 0.311 57 R C -0.782 175.563 176.300 0.075 0.000 0.983 57 R CA -0.433 55.693 56.100 0.043 0.000 0.880 57 R CB 1.239 31.556 30.300 0.028 0.000 1.100 57 R HN 0.818 nan 8.270 nan 0.000 0.453 58 I N -0.632 119.970 120.570 0.054 0.000 2.957 58 I HA 0.603 4.767 4.170 -0.009 0.000 0.310 58 I C -0.879 175.286 176.117 0.081 0.000 1.063 58 I CA -0.881 60.474 61.300 0.092 0.000 1.033 58 I CB 2.648 40.732 38.000 0.141 0.000 1.230 58 I HN 0.370 nan 8.210 nan 0.000 0.447 59 T N 1.756 116.369 114.554 0.098 0.000 2.812 59 T HA 0.420 4.765 4.350 -0.009 0.000 0.282 59 T C 0.161 174.930 174.700 0.114 0.000 0.990 59 T CA -0.571 61.590 62.100 0.101 0.000 0.960 59 T CB 1.407 70.320 68.868 0.074 0.000 0.948 59 T HN 0.923 nan 8.240 nan 0.000 0.438 60 T N -0.264 114.372 114.554 0.137 0.000 2.726 60 T HA 0.133 4.478 4.350 -0.009 0.000 0.294 60 T C 1.338 176.088 174.700 0.083 0.000 1.013 60 T CA -0.338 61.837 62.100 0.125 0.000 0.996 60 T CB 0.508 69.464 68.868 0.146 0.000 1.016 60 T HN 0.624 nan 8.240 nan 0.000 0.529 61 D N -0.463 119.977 120.400 0.066 0.000 2.264 61 D HA -0.064 4.571 4.640 -0.009 0.000 0.208 61 D C 1.741 178.059 176.300 0.030 0.000 0.966 61 D CA 1.515 55.541 54.000 0.043 0.000 0.864 61 D CB -0.627 40.193 40.800 0.033 0.000 0.933 61 D HN 0.865 nan 8.370 nan 0.000 0.499 62 E N 0.242 120.461 120.200 0.031 0.000 2.478 62 E HA 0.352 4.697 4.350 -0.009 0.000 0.194 62 E C 1.783 178.401 176.600 0.029 0.000 1.045 62 E CA 0.816 57.225 56.400 0.015 0.000 0.868 62 E CB -0.778 28.916 29.700 -0.009 0.000 0.885 62 E HN 0.558 nan 8.360 nan 0.000 0.505 63 G N -0.135 108.695 108.800 0.049 0.000 2.159 63 G HA2 -0.189 3.766 3.960 -0.009 0.000 0.227 63 G HA3 -0.189 3.766 3.960 -0.009 0.000 0.227 63 G C 0.383 175.326 174.900 0.071 0.000 0.986 63 G CA 0.009 45.141 45.100 0.052 0.000 0.651 63 G HN 0.542 nan 8.290 nan 0.000 0.523 64 I N 2.549 123.178 120.570 0.098 0.000 2.396 64 I HA 0.252 4.416 4.170 -0.009 0.000 0.289 64 I C 0.876 177.103 176.117 0.185 0.000 1.056 64 I CA -0.153 61.230 61.300 0.139 0.000 1.365 64 I CB 1.008 39.101 38.000 0.154 0.000 1.407 64 I HN -0.003 nan 8.210 nan 0.000 0.509 65 T N 5.383 120.021 114.554 0.141 0.000 2.870 65 T HA 0.396 4.741 4.350 -0.009 0.000 0.300 65 T C 0.422 175.159 174.700 0.060 0.000 0.989 65 T CA -0.377 61.776 62.100 0.088 0.000 1.139 65 T CB 0.870 69.759 68.868 0.035 0.000 0.920 65 T HN 0.843 nan 8.240 nan 0.000 0.537 66 G N 1.809 110.556 108.800 -0.088 0.000 2.519 66 G HA2 0.732 4.686 3.960 -0.009 0.000 0.307 66 G HA3 0.732 4.686 3.960 -0.009 0.000 0.307 66 G C -1.263 173.360 174.900 -0.462 0.000 1.266 66 G CA -0.722 44.032 45.100 -0.577 0.000 0.970 66 G HN 0.712 nan 8.290 nan 0.000 0.481 67 I N 0.619 120.824 120.570 -0.609 0.000 2.478 67 I HA 0.294 4.459 4.170 -0.009 0.000 0.287 67 I C -1.033 174.821 176.117 -0.439 0.000 1.042 67 I CA -0.517 60.572 61.300 -0.352 0.000 1.067 67 I CB 2.070 39.941 38.000 -0.217 0.000 1.233 67 I HN 0.265 nan 8.210 nan 0.000 0.431 68 F N 5.281 125.062 119.950 -0.282 0.000 2.438 68 F HA 0.662 5.183 4.527 -0.010 0.000 0.356 68 F C 0.742 176.582 175.800 0.066 0.000 1.099 68 F CA 0.058 57.919 58.000 -0.231 0.000 1.185 68 F CB 1.078 39.824 39.000 -0.424 0.000 1.115 68 F HN 0.478 nan 8.300 nan 0.000 0.526 69 A N 2.835 125.861 122.820 0.344 0.000 2.588 69 A HA 0.749 5.064 4.320 -0.009 0.000 0.290 69 A C -1.478 176.351 177.584 0.408 0.000 1.136 69 A CA -0.754 51.449 52.037 0.278 0.000 0.681 69 A CB 1.743 20.765 19.000 0.038 0.000 1.282 69 A HN 0.642 nan 8.150 nan 0.000 0.421 70 E N -0.150 120.214 120.200 0.273 0.000 2.293 70 E HA 0.671 5.015 4.350 -0.009 0.000 0.270 70 E C -1.830 174.839 176.600 0.116 0.000 0.879 70 E CA -0.461 56.086 56.400 0.245 0.000 0.756 70 E CB 1.785 31.692 29.700 0.345 0.000 1.208 70 E HN 0.557 nan 8.360 nan 0.000 0.428 71 L N 2.639 123.927 121.223 0.108 0.000 2.365 71 L HA 0.618 4.952 4.340 -0.009 0.000 0.273 71 L C -0.875 176.023 176.870 0.047 0.000 1.000 71 L CA -1.066 53.818 54.840 0.073 0.000 0.819 71 L CB 1.964 44.083 42.059 0.100 0.000 1.284 71 L HN 0.549 nan 8.230 nan 0.000 0.418 72 C N 3.628 122.938 119.300 0.016 0.000 2.396 72 C HA 0.848 5.303 4.460 -0.009 0.000 0.321 72 C C -0.453 174.501 174.990 -0.059 0.000 1.233 72 C CA -0.257 58.744 59.018 -0.028 0.000 1.440 72 C CB 1.174 28.907 27.740 -0.013 0.000 2.110 72 C HN 0.607 nan 8.230 nan 0.000 0.473 73 V N 5.423 125.278 119.914 -0.098 0.000 2.823 73 V HA 1.022 5.137 4.120 -0.009 0.000 0.312 73 V C 0.614 176.633 176.094 -0.125 0.000 1.072 73 V CA 0.479 62.734 62.300 -0.076 0.000 0.937 73 V CB 1.777 33.573 31.823 -0.046 0.000 1.013 73 V HN 1.285 nan 8.190 nan 0.000 0.430 74 G N 1.559 110.338 108.800 -0.035 0.000 2.428 74 G HA2 0.827 4.782 3.960 -0.009 0.000 0.304 74 G HA3 0.827 4.782 3.960 -0.009 0.000 0.304 74 G C -1.609 173.427 174.900 0.228 0.000 1.303 74 G CA 0.083 45.211 45.100 0.046 0.000 0.825 74 G HN 1.272 nan 8.290 nan 0.000 0.484 75 A N -1.187 121.865 122.820 0.388 0.000 2.539 75 A HA 0.932 5.247 4.320 -0.009 0.000 0.296 75 A C -0.484 177.246 177.584 0.245 0.000 1.073 75 A CA -0.062 52.133 52.037 0.264 0.000 0.700 75 A CB 1.646 20.691 19.000 0.074 0.000 1.296 75 A HN 2.226 nan 8.150 nan 0.000 0.405 76 V N -0.258 119.778 119.914 0.203 0.000 2.815 76 V HA 0.841 4.956 4.120 -0.009 0.000 0.314 76 V C -0.214 175.986 176.094 0.177 0.000 1.064 76 V CA -0.791 61.614 62.300 0.176 0.000 0.952 76 V CB 1.537 33.528 31.823 0.281 0.000 1.020 76 V HN 1.007 nan 8.190 nan 0.000 0.439 77 I N 3.248 123.898 120.570 0.133 0.000 2.404 77 I HA 0.613 4.777 4.170 -0.009 0.000 0.293 77 I C -1.177 175.077 176.117 0.227 0.000 0.992 77 I CA -0.665 60.714 61.300 0.132 0.000 1.149 77 I CB 1.457 39.472 38.000 0.026 0.000 1.315 77 I HN 0.982 nan 8.210 nan 0.000 0.446 78 W N 8.530 129.905 121.300 0.124 0.000 2.478 78 W HA 0.464 5.123 4.660 -0.001 0.000 0.318 78 W C -1.305 175.247 176.519 0.054 0.000 1.062 78 W CA -0.313 57.106 57.345 0.124 0.000 1.210 78 W CB 1.055 30.680 29.460 0.274 0.000 1.325 78 W HN 0.390 nan 8.180 nan 0.000 0.496 79 D N 5.139 125.009 120.400 -0.884 0.000 2.593 79 D HA 0.153 4.788 4.640 -0.009 0.000 0.251 79 D C 1.096 176.601 176.300 -1.326 0.000 1.140 79 D CA -0.420 53.087 54.000 -0.823 0.000 0.855 79 D CB 1.777 42.335 40.800 -0.402 0.000 1.267 79 D HN 0.677 nan 8.370 nan 0.000 0.532 80 R N 2.343 122.061 120.500 -1.304 0.000 2.185 80 R HA -0.143 4.191 4.340 -0.009 0.000 0.247 80 R C -0.210 175.833 176.300 -0.429 0.000 1.159 80 R CA 1.241 56.825 56.100 -0.860 0.000 0.988 80 R CB 0.321 30.414 30.300 -0.345 0.000 0.871 80 R HN 0.461 nan 8.270 nan 0.000 0.458 81 E N -1.130 118.851 120.200 -0.364 0.000 2.149 81 E HA 0.282 4.626 4.350 -0.009 0.000 0.255 81 E C -0.227 176.232 176.600 -0.235 0.000 0.888 81 E CA 0.154 56.416 56.400 -0.230 0.000 0.742 81 E CB 1.729 31.336 29.700 -0.154 0.000 1.164 81 E HN 0.436 nan 8.360 nan 0.000 0.422 82 G N 2.585 111.254 108.800 -0.218 0.000 2.205 82 G HA2 -0.182 3.773 3.960 -0.009 0.000 0.180 82 G HA3 -0.182 3.773 3.960 -0.009 0.000 0.180 82 G C 0.791 175.556 174.900 -0.225 0.000 1.004 82 G CA -0.100 44.886 45.100 -0.191 0.000 0.670 82 G HN 0.988 nan 8.290 nan 0.000 0.496 83 G N -0.309 108.297 108.800 -0.323 0.000 2.629 83 G HA2 -0.053 3.902 3.960 -0.009 0.000 0.335 83 G HA3 -0.053 3.902 3.960 -0.009 0.000 0.335 83 G C 0.366 175.141 174.900 -0.210 0.000 1.347 83 G CA 1.206 46.130 45.100 -0.293 0.000 0.979 83 G HN 1.581 nan 8.290 nan 0.000 0.534 84 T N 1.678 116.200 114.554 -0.053 0.000 2.799 84 T HA 0.623 4.967 4.350 -0.009 0.000 0.286 84 T C 0.068 174.743 174.700 -0.042 0.000 0.973 84 T CA -0.129 61.981 62.100 0.018 0.000 1.035 84 T CB 1.566 70.438 68.868 0.007 0.000 0.932 84 T HN 0.633 nan 8.240 nan 0.000 0.469 85 K N 1.509 121.951 120.400 0.069 0.000 2.469 85 K HA 0.519 4.833 4.320 -0.009 0.000 0.254 85 K C -0.179 176.465 176.600 0.075 0.000 0.939 85 K CA -0.996 55.345 56.287 0.091 0.000 0.812 85 K CB 1.860 34.364 32.500 0.007 0.000 1.301 85 K HN 0.708 nan 8.250 nan 0.000 0.433 86 T N -0.584 113.940 114.554 -0.050 0.000 2.851 86 T HA 0.230 4.575 4.350 -0.009 0.000 0.298 86 T C 0.618 175.099 174.700 -0.366 0.000 0.977 86 T CA -0.553 61.261 62.100 -0.477 0.000 1.126 86 T CB 0.073 68.282 68.868 -1.098 0.000 0.916 86 T HN 0.417 nan 8.240 nan 0.000 0.529 87 L N 4.421 125.506 121.223 -0.230 0.000 2.955 87 L HA 0.395 4.730 4.340 -0.009 0.000 0.238 87 L C -0.523 176.436 176.870 0.148 0.000 1.359 87 L CA -0.493 54.349 54.840 0.004 0.000 1.214 87 L CB -1.338 40.791 42.059 0.118 0.000 1.600 87 L HN 0.769 nan 8.230 nan 0.000 0.442 88 F N -2.754 117.224 119.950 0.046 0.000 2.858 88 F HA 0.750 5.272 4.527 -0.007 0.000 0.319 88 F C -0.647 175.171 175.800 0.029 0.000 1.166 88 F CA -1.087 56.917 58.000 0.007 0.000 0.899 88 F CB 0.908 39.873 39.000 -0.059 0.000 1.332 88 F HN -0.130 nan 8.300 nan 0.000 0.461 89 S N -1.759 114.133 115.700 0.319 0.000 2.615 89 S HA 0.555 5.020 4.470 -0.009 0.000 0.268 89 S C -3.024 171.767 174.600 0.318 0.000 1.146 89 S CA -1.146 57.200 58.200 0.244 0.000 0.818 89 S CB 1.612 64.883 63.200 0.118 0.000 1.111 89 S HN 0.383 nan 8.310 nan 0.000 0.465 90 P HA -0.089 nan 4.420 nan 0.000 0.219 90 P C 0.791 178.237 177.300 0.243 0.000 1.146 90 P CA 1.570 64.907 63.100 0.395 0.000 0.808 90 P CB -0.146 31.719 31.700 0.276 0.000 0.779 91 D N -0.940 119.555 120.400 0.159 0.000 2.289 91 D HA -0.057 4.577 4.640 -0.009 0.000 0.207 91 D C 0.560 176.910 176.300 0.084 0.000 0.966 91 D CA 0.809 54.872 54.000 0.104 0.000 0.868 91 D CB -0.141 40.705 40.800 0.077 0.000 0.943 91 D HN 0.208 nan 8.370 nan 0.000 0.514 92 K N 1.584 122.039 120.400 0.092 0.000 2.753 92 K HA 0.296 4.611 4.320 -0.009 0.000 0.185 92 K C -2.722 173.901 176.600 0.038 0.000 1.071 92 K CA -1.526 54.798 56.287 0.062 0.000 0.999 92 K CB 2.333 34.874 32.500 0.070 0.000 1.244 92 K HN 0.048 nan 8.250 nan 0.000 0.594 93 P HA 0.175 nan 4.420 nan 0.000 0.274 93 P C -2.481 174.609 177.300 -0.350 0.000 1.237 93 P CA -1.324 61.610 63.100 -0.276 0.000 0.793 93 P CB -0.077 31.488 31.700 -0.226 0.000 0.977 94 P HA 0.043 nan 4.420 nan 0.000 0.274 94 P C -0.271 176.825 177.300 -0.341 0.000 1.237 94 P CA -0.147 62.607 63.100 -0.578 0.000 0.793 94 P CB 0.356 31.407 31.700 -1.082 0.000 0.977 95 V N 2.221 122.007 119.914 -0.213 0.000 2.584 95 V HA -0.069 4.046 4.120 -0.009 0.000 0.303 95 V C 0.982 177.012 176.094 -0.106 0.000 1.035 95 V CA 0.925 63.153 62.300 -0.120 0.000 1.172 95 V CB -0.815 30.962 31.823 -0.077 0.000 0.896 95 V HN 0.554 nan 8.190 nan 0.000 0.486 96 K N 5.165 125.531 120.400 -0.057 0.000 2.507 96 K HA 0.534 4.849 4.320 -0.009 0.000 0.252 96 K C -0.896 175.719 176.600 0.026 0.000 0.943 96 K CA -0.559 55.720 56.287 -0.013 0.000 0.808 96 K CB 1.545 34.038 32.500 -0.011 0.000 1.142 96 K HN 0.778 nan 8.250 nan 0.000 0.426 97 E N 2.937 123.175 120.200 0.064 0.000 2.272 97 E HA 0.306 4.651 4.350 -0.009 0.000 0.269 97 E C -1.274 175.378 176.600 0.087 0.000 0.877 97 E CA -1.083 55.372 56.400 0.091 0.000 0.755 97 E CB 2.005 31.813 29.700 0.180 0.000 1.192 97 E HN 0.300 nan 8.360 nan 0.000 0.422 98 R N 1.074 121.590 120.500 0.026 0.000 2.297 98 R HA 0.388 4.722 4.340 -0.009 0.000 0.308 98 R C -0.594 175.753 176.300 0.079 0.000 1.029 98 R CA -0.393 55.722 56.100 0.024 0.000 0.929 98 R CB 1.071 31.152 30.300 -0.364 0.000 1.046 98 R HN 0.333 nan 8.270 nan 0.000 0.461 99 V N 0.848 120.890 119.914 0.213 0.000 3.007 99 V HA 0.662 4.776 4.120 -0.009 0.000 0.311 99 V C -1.448 174.646 176.094 0.001 0.000 1.120 99 V CA -1.189 61.125 62.300 0.022 0.000 0.980 99 V CB 2.176 33.926 31.823 -0.121 0.000 1.033 99 V HN 0.482 nan 8.190 nan 0.000 0.429 100 L N 3.771 124.839 121.223 -0.259 0.000 2.318 100 L HA 0.904 5.238 4.340 -0.009 0.000 0.277 100 L C 0.397 176.855 176.870 -0.688 0.000 1.008 100 L CA 0.027 54.473 54.840 -0.658 0.000 0.846 100 L CB 0.698 42.304 42.059 -0.755 0.000 1.220 100 L HN 1.115 nan 8.230 nan 0.000 0.423 101 G N 3.574 111.955 108.800 -0.698 0.000 2.356 101 G HA2 0.560 4.514 3.960 -0.009 0.000 0.298 101 G HA3 0.560 4.514 3.960 -0.009 0.000 0.298 101 G C -1.184 173.245 174.900 -0.784 0.000 1.145 101 G CA -0.108 44.672 45.100 -0.533 0.000 0.850 101 G HN 0.389 nan 8.290 nan 0.000 0.487 102 F N -0.304 119.489 119.950 -0.262 0.000 2.664 102 F HA 0.546 5.067 4.527 -0.009 0.000 0.317 102 F C 0.818 176.558 175.800 -0.101 0.000 1.108 102 F CA -0.864 56.991 58.000 -0.242 0.000 0.957 102 F CB 1.839 40.601 39.000 -0.395 0.000 1.365 102 F HN 0.619 nan 8.300 nan 0.000 0.475 103 S N 0.333 116.154 115.700 0.203 0.000 2.617 103 S HA 0.105 4.570 4.470 -0.009 0.000 0.259 103 S C 0.736 175.418 174.600 0.137 0.000 1.301 103 S CA -0.461 57.813 58.200 0.123 0.000 0.984 103 S CB 0.742 63.999 63.200 0.096 0.000 0.954 103 S HN 0.620 nan 8.310 nan 0.000 0.572 104 Q N 0.651 120.503 119.800 0.087 0.000 2.226 104 Q HA -0.053 4.281 4.340 -0.009 0.000 0.204 104 Q C 2.276 178.316 176.000 0.066 0.000 0.975 104 Q CA 1.386 57.234 55.803 0.074 0.000 0.866 104 Q CB -0.945 27.819 28.738 0.044 0.000 0.915 104 Q HN 0.832 nan 8.270 nan 0.000 0.440 105 S N 0.273 116.011 115.700 0.063 0.000 2.488 105 S HA -0.117 4.347 4.470 -0.009 0.000 0.246 105 S C 0.505 175.122 174.600 0.028 0.000 0.992 105 S CA 0.080 58.301 58.200 0.035 0.000 0.963 105 S CB -0.311 62.911 63.200 0.037 0.000 0.754 105 S HN 0.263 nan 8.310 nan 0.000 0.519 106 F N 2.369 122.244 119.950 -0.126 0.000 2.495 106 F HA 0.161 4.682 4.527 -0.009 0.000 0.365 106 F C 1.257 176.953 175.800 -0.173 0.000 1.090 106 F CA -0.234 57.610 58.000 -0.260 0.000 1.235 106 F CB 0.577 39.302 39.000 -0.459 0.000 1.119 106 F HN -0.019 nan 8.300 nan 0.000 0.562 107 Q N 2.851 122.243 119.800 -0.680 0.000 2.280 107 Q HA 0.178 4.512 4.340 -0.009 0.000 0.228 107 Q C 0.781 176.521 176.000 -0.433 0.000 0.857 107 Q CA 0.354 55.909 55.803 -0.414 0.000 0.939 107 Q CB 0.402 28.948 28.738 -0.320 0.000 1.114 107 Q HN 0.784 nan 8.270 nan 0.000 0.514 108 E N 1.059 120.811 120.200 -0.746 0.000 2.359 108 E HA 0.656 5.001 4.350 -0.009 0.000 0.255 108 E C -0.031 176.551 176.600 -0.031 0.000 1.191 108 E CA 0.322 56.513 56.400 -0.349 0.000 0.952 108 E CB 0.298 29.801 29.700 -0.330 0.000 1.152 108 E HN 0.307 nan 8.360 nan 0.000 0.496 109 E N -2.685 117.554 120.200 0.064 0.000 2.442 109 E HA 0.705 5.049 4.350 -0.009 0.000 0.278 109 E C 0.770 177.428 176.600 0.097 0.000 1.082 109 E CA 0.323 56.782 56.400 0.097 0.000 0.861 109 E CB 0.520 30.250 29.700 0.049 0.000 1.462 109 E HN 2.227 nan 8.360 nan 0.000 0.458 110 G N -1.245 107.595 108.800 0.066 0.000 2.848 110 G HA2 0.067 4.021 3.960 -0.009 0.000 0.246 110 G HA3 0.067 4.021 3.960 -0.009 0.000 0.246 110 G C -0.610 174.311 174.900 0.035 0.000 1.374 110 G CA 0.276 45.456 45.100 0.135 0.000 0.982 110 G HN 1.581 nan 8.290 nan 0.000 0.563 111 Y N 1.395 121.737 120.300 0.070 0.000 2.534 111 Y HA 0.660 5.204 4.550 -0.010 0.000 0.345 111 Y C 0.310 176.280 175.900 0.118 0.000 1.031 111 Y CA 0.262 58.410 58.100 0.080 0.000 1.022 111 Y CB 1.876 40.370 38.460 0.055 0.000 1.292 111 Y HN 1.099 nan 8.280 nan 0.000 0.459 112 E N 1.480 121.854 120.200 0.290 0.000 2.183 112 E HA 0.494 4.839 4.350 -0.009 0.000 0.271 112 E C -1.059 175.747 176.600 0.344 0.000 0.919 112 E CA -1.065 55.502 56.400 0.279 0.000 0.781 112 E CB 1.942 31.784 29.700 0.236 0.000 1.140 112 E HN 0.512 nan 8.360 nan 0.000 0.402 113 E N 1.471 121.826 120.200 0.258 0.000 2.175 113 E HA 0.526 4.870 4.350 -0.009 0.000 0.278 113 E C -1.414 175.311 176.600 0.209 0.000 0.969 113 E CA -0.495 56.038 56.400 0.221 0.000 0.796 113 E CB 1.520 31.291 29.700 0.119 0.000 1.104 113 E HN 0.323 nan 8.360 nan 0.000 0.395 114 V N 2.990 123.032 119.914 0.214 0.000 2.569 114 V HA 0.372 4.487 4.120 -0.009 0.000 0.301 114 V C 0.633 176.690 176.094 -0.061 0.000 1.044 114 V CA -0.211 62.148 62.300 0.097 0.000 0.874 114 V CB 1.499 33.338 31.823 0.026 0.000 1.002 114 V HN 0.927 nan 8.190 nan 0.000 0.424 115 G N 3.272 111.894 108.800 -0.297 0.000 2.305 115 G HA2 0.061 4.016 3.960 -0.009 0.000 0.287 115 G HA3 0.061 4.016 3.960 -0.009 0.000 0.287 115 G C 1.146 175.780 174.900 -0.443 0.000 1.036 115 G CA 0.770 45.359 45.100 -0.851 0.000 0.887 115 G HN 2.515 nan 8.290 nan 0.000 0.505 116 G N -1.686 106.980 108.800 -0.224 0.000 2.176 116 G HA2 -0.225 3.729 3.960 -0.009 0.000 0.252 116 G HA3 -0.225 3.729 3.960 -0.009 0.000 0.252 116 G C 0.215 175.061 174.900 -0.090 0.000 1.024 116 G CA 0.529 45.554 45.100 -0.125 0.000 0.755 116 G HN 1.403 nan 8.290 nan 0.000 0.507 117 I N -0.247 120.291 120.570 -0.053 0.000 2.436 117 I HA 0.637 4.802 4.170 -0.009 0.000 0.289 117 I C 0.669 176.749 176.117 -0.062 0.000 1.010 117 I CA -1.019 60.223 61.300 -0.098 0.000 1.098 117 I CB 1.530 39.464 38.000 -0.109 0.000 1.266 117 I HN 0.218 nan 8.210 nan 0.000 0.434 118 L N 6.481 127.620 121.223 -0.140 0.000 2.290 118 L HA 0.671 5.006 4.340 -0.009 0.000 0.284 118 L C -1.138 175.652 176.870 -0.132 0.000 1.078 118 L CA -0.068 54.779 54.840 0.012 0.000 0.815 118 L CB 0.190 42.274 42.059 0.041 0.000 1.162 118 L HN 0.435 nan 8.230 nan 0.000 0.435 119 F N 2.068 122.132 119.950 0.191 0.000 2.467 119 F HA 0.547 5.068 4.527 -0.009 0.000 0.336 119 F C 0.548 176.296 175.800 -0.086 0.000 1.123 119 F CA -0.812 57.231 58.000 0.073 0.000 0.964 119 F CB 1.945 40.985 39.000 0.067 0.000 1.136 119 F HN 0.618 nan 8.300 nan 0.000 0.447 120 K N 3.046 123.344 120.400 -0.170 0.000 2.297 120 K HA 0.453 4.767 4.320 -0.009 0.000 0.286 120 K C -0.779 175.564 176.600 -0.428 0.000 1.053 120 K CA -0.375 55.517 56.287 -0.659 0.000 0.940 120 K CB 0.906 32.965 32.500 -0.735 0.000 1.019 120 K HN 0.496 nan 8.250 nan 0.000 0.475 121 V N 4.750 124.444 119.914 -0.366 0.000 2.555 121 V HA 0.125 4.239 4.120 -0.009 0.000 0.286 121 V C -0.156 175.797 176.094 -0.235 0.000 1.044 121 V CA -0.302 61.883 62.300 -0.191 0.000 1.026 121 V CB 1.282 33.112 31.823 0.012 0.000 0.981 121 V HN 0.508 nan 8.190 nan 0.000 0.480 122 V N 6.156 125.945 119.914 -0.209 0.000 2.569 122 V HA 0.541 4.655 4.120 -0.009 0.000 0.301 122 V C 0.031 176.079 176.094 -0.076 0.000 1.044 122 V CA -0.595 61.574 62.300 -0.219 0.000 0.874 122 V CB 1.887 33.470 31.823 -0.400 0.000 1.002 122 V HN 1.039 nan 8.190 nan 0.000 0.424 123 K N 3.114 123.515 120.400 0.001 0.000 2.850 123 K HA 0.326 4.641 4.320 -0.009 0.000 0.175 123 K C 0.097 176.735 176.600 0.063 0.000 1.137 123 K CA -0.468 55.861 56.287 0.069 0.000 1.125 123 K CB 0.591 33.183 32.500 0.153 0.000 0.766 123 K HN 0.347 nan 8.250 nan 0.000 0.438 124 E N 1.491 121.719 120.200 0.048 0.000 2.204 124 E HA -0.021 4.323 4.350 -0.009 0.000 0.194 124 E C 1.036 177.660 176.600 0.040 0.000 0.989 124 E CA 1.085 57.513 56.400 0.046 0.000 0.824 124 E CB 0.122 29.852 29.700 0.051 0.000 0.756 124 E HN 0.524 nan 8.360 nan 0.000 0.477 125 G N 0.155 108.977 108.800 0.038 0.000 2.557 125 G HA2 0.104 4.059 3.960 -0.009 0.000 0.292 125 G HA3 0.104 4.059 3.960 -0.009 0.000 0.292 125 G C 0.940 175.859 174.900 0.031 0.000 1.237 125 G CA -0.392 44.726 45.100 0.030 0.000 0.978 125 G HN -0.071 nan 8.290 nan 0.000 0.498 126 K N -0.665 119.748 120.400 0.023 0.000 2.116 126 K HA 0.091 4.405 4.320 -0.009 0.000 0.203 126 K C 0.532 177.145 176.600 0.023 0.000 1.052 126 K CA 1.608 57.907 56.287 0.021 0.000 0.952 126 K CB -0.338 32.169 32.500 0.012 0.000 0.729 126 K HN 0.874 nan 8.250 nan 0.000 0.446 127 D N -2.060 118.348 120.400 0.014 0.000 2.493 127 D HA 0.611 5.246 4.640 -0.009 0.000 0.239 127 D C -0.239 176.057 176.300 -0.006 0.000 1.049 127 D CA -0.463 53.542 54.000 0.009 0.000 1.008 127 D CB 1.075 41.873 40.800 -0.004 0.000 1.398 127 D HN 0.113 nan 8.370 nan 0.000 0.513 131 S N 1.057 116.756 115.700 -0.001 0.000 2.383 131 S HA -0.083 4.382 4.470 -0.009 0.000 0.229 131 S C 1.699 176.309 174.600 0.017 0.000 1.030 131 S CA 1.493 59.697 58.200 0.006 0.000 1.002 131 S CB -0.126 63.066 63.200 -0.014 0.000 0.829 131 S HN 0.372 nan 8.310 nan 0.000 0.467 132 I N 1.611 122.176 120.570 -0.010 0.000 2.202 132 I HA -0.177 3.987 4.170 -0.009 0.000 0.242 132 I C 2.030 178.186 176.117 0.067 0.000 1.091 132 I CA 1.111 62.422 61.300 0.019 0.000 1.368 132 I CB -0.341 37.643 38.000 -0.028 0.000 1.058 132 I HN 0.145 nan 8.210 nan 0.000 0.410 133 D N 0.832 121.254 120.400 0.035 0.000 2.117 133 D HA -0.148 4.487 4.640 -0.009 0.000 0.197 133 D C 2.338 178.664 176.300 0.043 0.000 0.987 133 D CA 1.285 55.305 54.000 0.033 0.000 0.829 133 D CB -0.339 40.472 40.800 0.018 0.000 0.961 133 D HN 0.277 nan 8.370 nan 0.000 0.460 134 L N -0.416 120.839 121.223 0.052 0.000 2.079 134 L HA -0.153 4.182 4.340 -0.009 0.000 0.210 134 L C 1.480 178.399 176.870 0.082 0.000 1.081 134 L CA 0.588 55.462 54.840 0.056 0.000 0.752 134 L CB -0.404 41.691 42.059 0.060 0.000 0.896 134 L HN 0.084 nan 8.230 nan 0.000 0.433 138 S N 1.192 116.804 115.700 -0.146 0.000 2.399 138 S HA -0.068 4.396 4.470 -0.009 0.000 0.231 138 S C 1.846 176.302 174.600 -0.239 0.000 1.022 138 S CA 1.127 59.215 58.200 -0.186 0.000 0.983 138 S CB -0.264 62.809 63.200 -0.213 0.000 0.803 138 S HN 0.356 nan 8.310 nan 0.000 0.480 139 L N 0.850 121.878 121.223 -0.327 0.000 2.109 139 L HA 0.000 4.334 4.340 -0.009 0.000 0.207 139 L C 2.912 179.714 176.870 -0.114 0.000 1.086 139 L CA 1.464 56.157 54.840 -0.244 0.000 0.760 139 L CB -0.560 41.349 42.059 -0.250 0.000 0.910 139 L HN 0.401 nan 8.230 nan 0.000 0.437 140 E N 0.423 120.574 120.200 -0.081 0.000 2.072 140 E HA -0.200 4.144 4.350 -0.009 0.000 0.191 140 E C 2.265 178.861 176.600 -0.007 0.000 0.985 140 E CA 1.079 57.467 56.400 -0.020 0.000 0.801 140 E CB -0.053 29.648 29.700 0.001 0.000 0.750 140 E HN 0.431 nan 8.360 nan 0.000 0.452 141 I N 1.363 121.917 120.570 -0.027 0.000 2.163 141 I HA -0.317 3.847 4.170 -0.009 0.000 0.243 141 I C 2.507 178.612 176.117 -0.020 0.000 1.085 141 I CA 1.413 62.704 61.300 -0.015 0.000 1.347 141 I CB -0.330 37.655 38.000 -0.025 0.000 1.044 141 I HN 0.005 nan 8.210 nan 0.000 0.408 142 E N -0.006 120.167 120.200 -0.045 0.000 2.097 142 E HA -0.322 4.023 4.350 -0.009 0.000 0.196 142 E C 1.878 178.459 176.600 -0.031 0.000 1.000 142 E CA 1.521 57.894 56.400 -0.045 0.000 0.804 142 E CB -0.650 29.013 29.700 -0.062 0.000 0.740 142 E HN 0.610 nan 8.360 nan 0.000 0.454 143 E N 0.472 120.669 120.200 -0.006 0.000 2.106 143 E HA -0.112 4.232 4.350 -0.009 0.000 0.192 143 E C 2.015 178.678 176.600 0.105 0.000 0.984 143 E CA 1.051 57.476 56.400 0.042 0.000 0.806 143 E CB -0.381 29.369 29.700 0.083 0.000 0.750 143 E HN 0.259 nan 8.360 nan 0.000 0.458 144 V N 1.085 121.055 119.914 0.093 0.000 2.255 144 V HA -0.311 3.803 4.120 -0.009 0.000 0.247 144 V C 2.405 178.531 176.094 0.053 0.000 1.051 144 V CA 2.369 64.735 62.300 0.109 0.000 1.018 144 V CB -0.553 31.310 31.823 0.066 0.000 0.641 144 V HN 0.288 nan 8.190 nan 0.000 0.445 145 R N 0.061 120.561 120.500 -0.000 0.000 2.133 145 R HA -0.238 4.096 4.340 -0.009 0.000 0.247 145 R C 2.307 178.562 176.300 -0.075 0.000 1.151 145 R CA 1.713 57.795 56.100 -0.031 0.000 0.971 145 R CB -0.430 29.848 30.300 -0.036 0.000 0.866 145 R HN 0.535 nan 8.270 nan 0.000 0.447 146 K N -0.575 119.733 120.400 -0.153 0.000 2.281 146 K HA -0.084 4.231 4.320 -0.009 0.000 0.203 146 K C 0.687 177.030 176.600 -0.429 0.000 1.046 146 K CA 0.870 56.964 56.287 -0.322 0.000 0.938 146 K CB -0.038 32.179 32.500 -0.472 0.000 0.737 146 K HN 0.329 nan 8.250 nan 0.000 0.458 150 K N 0.858 121.266 120.400 0.013 0.000 2.374 150 K HA 0.185 4.499 4.320 -0.009 0.000 0.196 150 K C 0.565 177.163 176.600 -0.003 0.000 1.023 150 K CA -0.142 56.155 56.287 0.016 0.000 1.103 150 K CB 0.380 32.909 32.500 0.048 0.000 0.848 150 K HN -0.001 nan 8.250 nan 0.000 0.528 151 N N 1.373 120.062 118.700 -0.018 0.000 2.710 151 N HA -0.209 4.525 4.740 -0.009 0.000 0.249 151 N C -1.094 174.399 175.510 -0.027 0.000 1.059 151 N CA 0.485 53.516 53.050 -0.032 0.000 0.720 151 N CB -0.609 37.859 38.487 -0.032 0.000 0.983 151 N HN 0.237 nan 8.380 nan 0.000 0.544 152 I N 1.046 121.603 120.570 -0.022 0.000 2.569 152 I HA 0.237 4.402 4.170 -0.009 0.000 0.296 152 I C 0.248 176.346 176.117 -0.032 0.000 1.028 152 I CA -0.978 60.310 61.300 -0.021 0.000 1.082 152 I CB 1.760 39.750 38.000 -0.016 0.000 1.264 152 I HN -0.059 nan 8.210 nan 0.000 0.429 153 L N 7.089 128.295 121.223 -0.028 0.000 2.499 153 L HA 0.245 4.579 4.340 -0.009 0.000 0.273 153 L C -0.605 176.216 176.870 -0.081 0.000 1.195 153 L CA 0.954 55.773 54.840 -0.035 0.000 0.882 153 L CB -0.026 42.029 42.059 -0.007 0.000 1.133 153 L HN 0.310 nan 8.230 nan 0.000 0.483 154 I N 5.570 126.100 120.570 -0.067 0.000 2.404 154 I HA 0.365 4.529 4.170 -0.009 0.000 0.293 154 I C -0.791 175.283 176.117 -0.073 0.000 0.992 154 I CA -0.826 60.422 61.300 -0.088 0.000 1.149 154 I CB 1.804 39.789 38.000 -0.024 0.000 1.315 154 I HN 0.207 nan 8.210 nan 0.000 0.446 155 V N 6.501 126.324 119.914 -0.151 0.000 2.378 155 V HA 0.311 4.426 4.120 -0.009 0.000 0.288 155 V C -0.019 176.112 176.094 0.062 0.000 1.016 155 V CA -0.732 61.531 62.300 -0.061 0.000 0.840 155 V CB 1.644 33.370 31.823 -0.161 0.000 0.994 155 V HN 0.629 nan 8.190 nan 0.000 0.431 156 K N 3.425 123.879 120.400 0.090 0.000 2.213 156 K HA 0.356 4.670 4.320 -0.009 0.000 0.270 156 K C -0.402 176.268 176.600 0.116 0.000 1.002 156 K CA -0.583 55.768 56.287 0.107 0.000 0.868 156 K CB 1.258 33.809 32.500 0.085 0.000 1.093 156 K HN 0.785 nan 8.250 nan 0.000 0.454 157 D N 2.674 123.149 120.400 0.125 0.000 2.424 157 D HA 0.316 4.950 4.640 -0.009 0.000 0.244 157 D C 0.320 176.662 176.300 0.070 0.000 1.134 157 D CA 1.827 55.886 54.000 0.099 0.000 0.881 157 D CB 0.567 41.421 40.800 0.090 0.000 1.191 157 D HN 0.796 nan 8.370 nan 0.000 0.445 158 G N 2.665 111.499 108.800 0.056 0.000 2.685 158 G HA2 -0.167 3.787 3.960 -0.009 0.000 0.387 158 G HA3 -0.167 3.787 3.960 -0.009 0.000 0.387 158 G C -2.579 172.350 174.900 0.048 0.000 1.324 158 G CA -0.964 44.164 45.100 0.046 0.000 0.878 158 G HN 0.529 nan 8.290 nan 0.000 0.527 159 P HA 0.417 nan 4.420 nan 0.000 0.266 159 P C 0.570 177.924 177.300 0.089 0.000 1.193 159 P CA 0.822 63.958 63.100 0.059 0.000 0.770 159 P CB 0.434 32.176 31.700 0.070 0.000 0.836 160 A N 2.594 125.472 122.820 0.097 0.000 2.507 160 A HA 0.411 4.725 4.320 -0.009 0.000 0.235 160 A C 0.357 178.114 177.584 0.288 0.000 1.070 160 A CA 0.332 52.470 52.037 0.168 0.000 0.768 160 A CB -0.412 18.635 19.000 0.079 0.000 1.011 160 A HN 0.539 nan 8.150 nan 0.000 0.502 161 A N 1.759 124.730 122.820 0.253 0.000 2.253 161 A HA 0.504 4.819 4.320 -0.009 0.000 0.316 161 A C 1.143 178.769 177.584 0.071 0.000 1.327 161 A CA -0.431 51.693 52.037 0.145 0.000 0.917 161 A CB 0.126 19.173 19.000 0.077 0.000 1.162 161 A HN 0.966 nan 8.150 nan 0.000 0.535 162 R N 1.690 122.022 120.500 -0.280 0.000 2.193 162 R HA -0.141 4.194 4.340 -0.009 0.000 0.229 162 R C 0.369 176.514 176.300 -0.259 0.000 1.110 162 R CA 1.772 57.455 56.100 -0.694 0.000 0.988 162 R CB -0.273 29.398 30.300 -1.050 0.000 0.871 162 R HN 0.586 nan 8.270 nan 0.000 0.458 163 E N 1.032 121.151 120.200 -0.135 0.000 2.333 163 E HA -0.010 4.334 4.350 -0.009 0.000 0.198 163 E C 0.156 176.736 176.600 -0.033 0.000 1.007 163 E CA 0.811 57.168 56.400 -0.071 0.000 0.845 163 E CB 0.126 29.798 29.700 -0.046 0.000 0.766 163 E HN 0.372 nan 8.360 nan 0.000 0.507 164 L N 0.967 122.189 121.223 -0.002 0.000 2.529 164 L HA 0.349 4.683 4.340 -0.009 0.000 0.246 164 L C -2.460 174.458 176.870 0.080 0.000 1.394 164 L CA -1.987 52.871 54.840 0.030 0.000 0.906 164 L CB 1.086 43.166 42.059 0.034 0.000 1.170 164 L HN -0.192 nan 8.230 nan 0.000 0.501 165 P HA -0.106 nan 4.420 nan 0.000 0.266 165 P C -0.123 177.265 177.300 0.147 0.000 1.193 165 P CA -0.049 63.143 63.100 0.152 0.000 0.770 165 P CB 0.375 32.144 31.700 0.115 0.000 0.836 166 F N 2.845 122.837 119.950 0.070 0.000 2.623 166 F HA -0.040 4.482 4.527 -0.009 0.000 0.386 166 F C 0.592 176.419 175.800 0.045 0.000 1.068 166 F CA 0.939 58.967 58.000 0.046 0.000 1.265 166 F CB 0.249 39.259 39.000 0.017 0.000 1.026 166 F HN 0.231 nan 8.300 nan 0.000 0.568 167 E N 3.957 123.647 120.200 -0.850 0.000 2.238 167 E HA 0.109 4.454 4.350 -0.009 0.000 0.267 167 E C 0.799 176.799 176.600 -1.000 0.000 0.887 167 E CA -0.361 55.665 56.400 -0.622 0.000 0.769 167 E CB 1.786 31.307 29.700 -0.298 0.000 1.187 167 E HN 0.653 nan 8.360 nan 0.000 0.416 168 E N 0.979 120.911 120.200 -0.446 0.000 2.097 168 E HA -0.269 4.075 4.350 -0.009 0.000 0.196 168 E C 1.671 178.181 176.600 -0.151 0.000 1.000 168 E CA 2.068 58.380 56.400 -0.145 0.000 0.804 168 E CB -0.728 28.945 29.700 -0.046 0.000 0.740 168 E HN 0.755 nan 8.360 nan 0.000 0.454 169 N N -0.648 117.936 118.700 -0.194 0.000 2.388 169 N HA 0.101 4.835 4.740 -0.009 0.000 0.176 169 N C 1.828 177.269 175.510 -0.114 0.000 1.062 169 N CA 0.875 53.860 53.050 -0.109 0.000 0.895 169 N CB 0.221 38.654 38.487 -0.090 0.000 1.018 169 N HN 0.221 nan 8.380 nan 0.000 0.456 170 V N -0.870 118.917 119.914 -0.212 0.000 3.263 170 V HA 0.441 4.555 4.120 -0.009 0.000 0.248 170 V C 2.052 178.046 176.094 -0.167 0.000 1.145 170 V CA 0.782 62.986 62.300 -0.159 0.000 1.107 170 V CB -0.212 31.519 31.823 -0.154 0.000 0.797 170 V HN 0.880 nan 8.190 nan 0.000 0.467 171 G N 1.409 109.986 108.800 -0.372 0.000 2.536 171 G HA2 -0.221 3.733 3.960 -0.009 0.000 0.277 171 G HA3 -0.221 3.733 3.960 -0.009 0.000 0.277 171 G C -2.265 172.535 174.900 -0.167 0.000 1.155 171 G CA 0.060 45.026 45.100 -0.223 0.000 0.960 171 G HN 0.433 nan 8.290 nan 0.000 0.544 172 P HA 0.530 nan 4.420 nan 0.000 0.276 172 P C -0.426 176.966 177.300 0.154 0.000 1.244 172 P CA -0.179 62.958 63.100 0.063 0.000 0.801 172 P CB 0.884 32.620 31.700 0.061 0.000 1.006 173 I N 1.051 121.708 120.570 0.144 0.000 2.362 173 I HA 0.292 4.457 4.170 -0.009 0.000 0.289 173 I C 1.201 177.384 176.117 0.110 0.000 0.994 173 I CA -0.595 60.807 61.300 0.169 0.000 1.158 173 I CB 0.527 38.645 38.000 0.196 0.000 1.315 173 I HN 0.383 nan 8.210 nan 0.000 0.451 174 G N 6.068 114.925 108.800 0.096 0.000 2.406 174 G HA2 0.393 4.347 3.960 -0.009 0.000 0.251 174 G HA3 0.393 4.347 3.960 -0.009 0.000 0.251 174 G C -0.813 174.106 174.900 0.031 0.000 1.271 174 G CA -0.208 44.930 45.100 0.064 0.000 0.859 174 G HN 0.493 nan 8.290 nan 0.000 0.540 175 L N 3.665 124.913 121.223 0.043 0.000 2.345 175 L HA 0.549 4.883 4.340 -0.009 0.000 0.274 175 L C -0.617 176.266 176.870 0.022 0.000 0.999 175 L CA -0.635 54.220 54.840 0.025 0.000 0.849 175 L CB 1.960 44.063 42.059 0.073 0.000 1.220 175 L HN 0.257 nan 8.230 nan 0.000 0.422 176 V N 6.389 126.300 119.914 -0.005 0.000 2.370 176 V HA 0.359 4.473 4.120 -0.009 0.000 0.279 176 V C 0.838 176.951 176.094 0.032 0.000 1.029 176 V CA -0.351 61.956 62.300 0.012 0.000 0.870 176 V CB 1.225 33.046 31.823 -0.003 0.000 0.984 176 V HN 0.875 nan 8.190 nan 0.000 0.451 177 K N 2.540 122.965 120.400 0.041 0.000 2.360 177 K HA 0.246 4.561 4.320 -0.009 0.000 0.196 177 K C 0.069 176.706 176.600 0.061 0.000 1.049 177 K CA -0.105 56.213 56.287 0.052 0.000 1.049 177 K CB 0.507 33.027 32.500 0.034 0.000 0.881 177 K HN 0.491 nan 8.250 nan 0.000 0.542 178 N N 2.561 121.292 118.700 0.052 0.000 2.609 178 N HA 0.190 4.925 4.740 -0.009 0.000 0.234 178 N C 0.081 175.623 175.510 0.053 0.000 1.001 178 N CA -0.293 52.784 53.050 0.045 0.000 0.926 178 N CB 1.328 39.830 38.487 0.026 0.000 1.130 178 N HN 0.343 nan 8.380 nan 0.000 0.510 179 I N -1.945 118.674 120.570 0.081 0.000 3.874 179 I HA 0.342 4.506 4.170 -0.009 0.000 0.331 179 I C 1.550 177.667 176.117 -0.001 0.000 1.489 179 I CA -0.592 60.782 61.300 0.123 0.000 1.187 179 I CB 0.196 38.389 38.000 0.323 0.000 1.150 179 I HN 0.212 nan 8.210 nan 0.000 0.412 180 G N 1.787 110.553 108.800 -0.057 0.000 2.529 180 G HA2 -0.159 3.795 3.960 -0.009 0.000 0.219 180 G HA3 -0.159 3.795 3.960 -0.009 0.000 0.219 180 G C 0.832 175.580 174.900 -0.254 0.000 1.177 180 G CA 0.707 45.713 45.100 -0.156 0.000 0.773 180 G HN 0.311 nan 8.290 nan 0.000 0.573 181 V N 1.897 121.712 119.914 -0.165 0.000 2.372 181 V HA 0.247 4.362 4.120 -0.009 0.000 0.261 181 V C 1.573 177.588 176.094 -0.132 0.000 1.055 181 V CA 0.647 62.839 62.300 -0.180 0.000 0.930 181 V CB 0.759 32.526 31.823 -0.094 0.000 1.031 181 V HN 0.536 nan 8.190 nan 0.000 0.479 182 T N 0.237 114.642 114.554 -0.250 0.000 3.035 182 T HA 0.033 4.378 4.350 -0.009 0.000 0.259 182 T C 0.803 175.540 174.700 0.062 0.000 1.078 182 T CA 0.659 62.689 62.100 -0.118 0.000 1.132 182 T CB -0.180 68.391 68.868 -0.494 0.000 0.900 182 T HN 0.732 nan 8.240 nan 0.000 0.480 183 E N 0.477 120.662 120.200 -0.025 0.000 3.070 183 E HA -0.124 4.221 4.350 -0.009 0.000 0.285 183 E C -0.515 176.003 176.600 -0.136 0.000 0.972 183 E CA 0.360 56.755 56.400 -0.008 0.000 0.915 183 E CB -1.887 27.893 29.700 0.133 0.000 1.466 183 E HN 0.593 nan 8.360 nan 0.000 0.432 184 L N -0.279 120.899 121.223 -0.075 0.000 2.341 184 L HA 0.474 4.809 4.340 -0.009 0.000 0.254 184 L C 0.787 177.711 176.870 0.090 0.000 1.040 184 L CA -0.851 53.924 54.840 -0.109 0.000 0.837 184 L CB 1.771 43.775 42.059 -0.091 0.000 1.425 184 L HN 0.080 nan 8.230 nan 0.000 0.414 185 S N -0.562 115.163 115.700 0.042 0.000 2.600 185 S HA 0.124 4.588 4.470 -0.009 0.000 0.265 185 S C 0.743 175.349 174.600 0.010 0.000 1.325 185 S CA -0.289 57.945 58.200 0.056 0.000 1.002 185 S CB 1.272 64.478 63.200 0.011 0.000 0.921 185 S HN 0.741 nan 8.310 nan 0.000 0.554 186 K N 0.648 120.874 120.400 -0.290 0.000 2.001 186 K HA -0.133 4.181 4.320 -0.009 0.000 0.208 186 K C 2.526 178.972 176.600 -0.256 0.000 1.048 186 K CA 1.652 57.493 56.287 -0.744 0.000 0.932 186 K CB -0.567 31.396 32.500 -0.895 0.000 0.715 186 K HN 0.848 nan 8.250 nan 0.000 0.437 187 E N 0.432 120.545 120.200 -0.144 0.000 2.110 187 E HA -0.198 4.147 4.350 -0.009 0.000 0.193 187 E C 1.431 178.033 176.600 0.004 0.000 0.988 187 E CA 1.663 58.028 56.400 -0.058 0.000 0.804 187 E CB -0.809 28.866 29.700 -0.042 0.000 0.745 187 E HN 0.452 nan 8.360 nan 0.000 0.458 188 D N -0.387 120.043 120.400 0.050 0.000 2.149 188 D HA 0.037 4.671 4.640 -0.009 0.000 0.201 188 D C 1.628 177.983 176.300 0.092 0.000 0.972 188 D CA 1.051 55.121 54.000 0.116 0.000 0.835 188 D CB -0.583 40.356 40.800 0.231 0.000 0.966 188 D HN 0.404 nan 8.370 nan 0.000 0.476 189 F N 2.130 122.067 119.950 -0.022 0.000 2.134 189 F HA -0.149 4.372 4.527 -0.010 0.000 0.299 189 F C 2.050 177.831 175.800 -0.031 0.000 1.097 189 F CA 1.395 59.374 58.000 -0.035 0.000 1.264 189 F CB 0.059 39.136 39.000 0.127 0.000 1.001 189 F HN -0.208 nan 8.300 nan 0.000 0.479 190 K N 0.262 120.672 120.400 0.017 0.000 2.211 190 K HA -0.199 4.116 4.320 -0.009 0.000 0.204 190 K C 1.876 178.491 176.600 0.025 0.000 1.047 190 K CA 1.560 57.842 56.287 -0.009 0.000 0.935 190 K CB -0.181 32.346 32.500 0.044 0.000 0.728 190 K HN 0.342 nan 8.250 nan 0.000 0.452 191 K N 0.651 121.061 120.400 0.017 0.000 2.280 191 K HA -0.086 4.228 4.320 -0.009 0.000 0.202 191 K C 1.894 178.546 176.600 0.087 0.000 1.047 191 K CA 0.800 57.142 56.287 0.092 0.000 0.942 191 K CB -0.063 32.441 32.500 0.006 0.000 0.739 191 K HN 0.172 nan 8.250 nan 0.000 0.457 192 L N 1.142 122.269 121.223 -0.161 0.000 2.217 192 L HA -0.108 4.226 4.340 -0.009 0.000 0.211 192 L C 2.472 179.217 176.870 -0.209 0.000 1.107 192 L CA 0.879 55.577 54.840 -0.237 0.000 0.783 192 L CB -0.417 41.308 42.059 -0.556 0.000 0.919 192 L HN 0.233 nan 8.230 nan 0.000 0.442 193 R N -0.353 119.978 120.500 -0.281 0.000 2.285 193 R HA -0.120 4.214 4.340 -0.009 0.000 0.213 193 R C 1.395 177.419 176.300 -0.459 0.000 1.068 193 R CA 1.267 57.133 56.100 -0.391 0.000 1.004 193 R CB -0.468 29.535 30.300 -0.495 0.000 0.873 193 R HN 0.216 nan 8.270 nan 0.000 0.467 194 F N 1.173 121.060 119.950 -0.105 0.000 2.776 194 F HA 0.291 4.812 4.527 -0.009 0.000 0.300 194 F C 0.749 176.511 175.800 -0.063 0.000 1.116 194 F CA -0.526 57.429 58.000 -0.074 0.000 1.375 194 F CB 0.158 39.117 39.000 -0.068 0.000 1.109 194 F HN -0.152 nan 8.300 nan 0.000 0.585 195 L N 1.802 123.065 121.223 0.067 0.000 2.525 195 L HA 0.001 4.335 4.340 -0.009 0.000 0.278 195 L C 0.643 177.523 176.870 0.015 0.000 1.218 195 L CA 0.377 55.238 54.840 0.034 0.000 0.878 195 L CB 0.325 42.392 42.059 0.014 0.000 1.127 195 L HN 0.070 nan 8.230 nan 0.000 0.492 196 K N 2.816 123.228 120.400 0.020 0.000 2.148 196 K HA 0.240 4.554 4.320 -0.009 0.000 0.239 196 K C -0.222 176.377 176.600 -0.002 0.000 1.018 196 K CA -0.987 55.304 56.287 0.007 0.000 0.923 196 K CB 0.875 33.383 32.500 0.013 0.000 1.117 196 K HN 0.368 nan 8.250 nan 0.000 0.477 197 K N 0.274 120.666 120.400 -0.014 0.000 2.472 197 K HA -0.083 4.231 4.320 -0.009 0.000 0.280 197 K C 0.605 177.197 176.600 -0.014 0.000 1.028 197 K CA 1.277 57.550 56.287 -0.024 0.000 1.045 197 K CB -0.195 32.279 32.500 -0.044 0.000 0.902 197 K HN 0.789 nan 8.250 nan 0.000 0.478 198 G N 2.892 111.688 108.800 -0.008 0.000 2.179 198 G HA2 -0.210 3.744 3.960 -0.009 0.000 0.260 198 G HA3 -0.210 3.744 3.960 -0.009 0.000 0.260 198 G C -0.368 174.548 174.900 0.027 0.000 0.977 198 G CA 0.097 45.205 45.100 0.012 0.000 0.641 198 G HN 0.527 nan 8.290 nan 0.000 0.533 199 K N 0.523 120.937 120.400 0.024 0.000 2.110 199 K HA 0.631 4.946 4.320 -0.009 0.000 0.263 199 K C 0.671 177.297 176.600 0.044 0.000 0.975 199 K CA -0.567 55.740 56.287 0.033 0.000 0.895 199 K CB 1.576 34.092 32.500 0.028 0.000 1.060 199 K HN 0.766 nan 8.250 nan 0.000 0.448 200 R N -1.298 119.236 120.500 0.057 0.000 2.803 200 R HA 0.489 4.824 4.340 -0.009 0.000 0.276 200 R C -0.003 176.361 176.300 0.107 0.000 0.978 200 R CA -0.729 55.419 56.100 0.080 0.000 0.939 200 R CB 1.138 31.477 30.300 0.065 0.000 1.179 200 R HN 0.645 nan 8.270 nan 0.000 0.472 201 S N 1.300 117.108 115.700 0.181 0.000 2.606 201 S HA 0.149 4.613 4.470 -0.009 0.000 0.257 201 S C 0.162 174.889 174.600 0.213 0.000 1.327 201 S CA -0.628 57.700 58.200 0.213 0.000 0.984 201 S CB 0.536 64.001 63.200 0.442 0.000 0.941 201 S HN 0.635 nan 8.310 nan 0.000 0.576 205 V N -0.644 119.343 119.914 0.122 0.000 2.864 205 V HA 0.681 4.795 4.120 -0.009 0.000 0.314 205 V C 0.848 176.986 176.094 0.073 0.000 1.073 205 V CA -0.043 62.274 62.300 0.028 0.000 0.956 205 V CB 1.051 32.883 31.823 0.015 0.000 1.023 205 V HN 1.399 nan 8.190 nan 0.000 0.435 206 S N 1.716 117.433 115.700 0.029 0.000 2.356 206 S HA -0.019 4.446 4.470 -0.009 0.000 0.223 206 S C 1.022 175.653 174.600 0.052 0.000 1.032 206 S CA 1.268 59.498 58.200 0.049 0.000 1.005 206 S CB -0.276 62.947 63.200 0.039 0.000 0.867 206 S HN 1.501 nan 8.310 nan 0.000 0.449 213 K N 0.698 121.199 120.400 0.168 0.000 2.156 213 K HA 0.731 5.046 4.320 -0.009 0.000 0.254 213 K C -0.133 176.517 176.600 0.084 0.000 0.950 213 K CA -0.349 56.016 56.287 0.130 0.000 0.849 213 K CB 1.926 34.454 32.500 0.048 0.000 1.100 213 K HN 0.694 nan 8.250 nan 0.000 0.434 214 K N 1.693 122.030 120.400 -0.105 0.000 2.172 214 K HA 0.486 4.801 4.320 -0.009 0.000 0.276 214 K C -0.910 175.532 176.600 -0.264 0.000 1.013 214 K CA -0.551 55.463 56.287 -0.456 0.000 0.913 214 K CB 1.562 33.688 32.500 -0.622 0.000 1.055 214 K HN 0.362 nan 8.250 nan 0.000 0.461 215 V N 3.132 122.886 119.914 -0.268 0.000 2.628 215 V HA 0.869 4.983 4.120 -0.009 0.000 0.306 215 V C -0.569 175.376 176.094 -0.248 0.000 1.045 215 V CA -0.127 62.029 62.300 -0.239 0.000 0.905 215 V CB 1.601 33.306 31.823 -0.195 0.000 0.997 215 V HN 0.940 nan 8.190 nan 0.000 0.436 216 G N 3.709 112.206 108.800 -0.505 0.000 2.690 216 G HA2 0.908 4.863 3.960 -0.009 0.000 0.293 216 G HA3 0.908 4.863 3.960 -0.009 0.000 0.293 216 G C -1.314 173.031 174.900 -0.925 0.000 1.399 216 G CA -0.191 44.457 45.100 -0.753 0.000 0.890 216 G HN 1.494 nan 8.290 nan 0.000 0.485 217 A N 0.020 122.443 122.820 -0.662 0.000 2.549 217 A HA 0.758 5.072 4.320 -0.009 0.000 0.297 217 A C -1.771 175.701 177.584 -0.187 0.000 1.061 217 A CA -0.685 51.218 52.037 -0.224 0.000 0.690 217 A CB 1.117 20.001 19.000 -0.194 0.000 1.287 217 A HN 0.651 nan 8.150 nan 0.000 0.402 218 Y N 0.389 120.817 120.300 0.213 0.000 2.301 218 Y HA 0.522 5.067 4.550 -0.009 0.000 0.325 218 Y C 0.385 176.300 175.900 0.024 0.000 1.203 218 Y CA 0.119 58.288 58.100 0.116 0.000 1.255 218 Y CB 1.719 40.273 38.460 0.157 0.000 1.232 218 Y HN 0.447 nan 8.280 nan 0.000 0.501 219 V N 2.781 122.777 119.914 0.138 0.000 2.789 219 V HA 0.398 4.513 4.120 -0.009 0.000 0.311 219 V C -0.905 175.229 176.094 0.067 0.000 1.073 219 V CA -1.328 61.010 62.300 0.062 0.000 0.921 219 V CB 2.056 33.871 31.823 -0.013 0.000 1.009 219 V HN 0.488 nan 8.190 nan 0.000 0.426 220 K N 2.787 123.209 120.400 0.037 0.000 2.293 220 K HA 0.572 4.887 4.320 -0.009 0.000 0.267 220 K C 0.145 176.743 176.600 -0.003 0.000 1.010 220 K CA -0.257 56.038 56.287 0.014 0.000 0.875 220 K CB 0.940 33.439 32.500 -0.001 0.000 1.106 220 K HN 0.620 nan 8.250 nan 0.000 0.450 221 L N 4.932 126.148 121.223 -0.010 0.000 2.529 221 L HA 0.257 4.591 4.340 -0.009 0.000 0.223 221 L C 0.831 177.675 176.870 -0.044 0.000 1.113 221 L CA 0.070 54.893 54.840 -0.028 0.000 0.861 221 L CB -0.439 41.603 42.059 -0.027 0.000 1.012 221 L HN 0.623 nan 8.230 nan 0.000 0.461 222 I N -5.447 115.099 120.570 -0.040 0.000 3.264 222 I HA 0.483 4.648 4.170 -0.009 0.000 0.315 222 I C -1.163 174.928 176.117 -0.044 0.000 1.154 222 I CA -1.029 60.243 61.300 -0.047 0.000 0.962 222 I CB 2.081 40.056 38.000 -0.041 0.000 1.265 222 I HN -0.271 nan 8.210 nan 0.000 0.463 223 D N 1.397 121.771 120.400 -0.044 0.000 2.329 223 D HA 0.540 5.174 4.640 -0.009 0.000 0.246 223 D C 0.238 176.512 176.300 -0.042 0.000 1.111 223 D CA 0.994 54.971 54.000 -0.039 0.000 0.941 223 D CB 1.515 42.294 40.800 -0.035 0.000 1.169 223 D HN 1.108 nan 8.370 nan 0.000 0.441 224 G N -0.386 108.387 108.800 -0.045 0.000 2.712 224 G HA2 0.135 4.090 3.960 -0.009 0.000 0.686 224 G HA3 0.135 4.090 3.960 -0.009 0.000 0.686 224 G C 0.012 174.859 174.900 -0.089 0.000 1.181 224 G CA -0.071 44.995 45.100 -0.057 0.000 0.762 224 G HN 0.564 nan 8.290 nan 0.000 0.641 225 E N 0.348 120.474 120.200 -0.123 0.000 2.336 225 E HA 0.627 4.972 4.350 -0.009 0.000 0.214 225 E C 1.328 177.775 176.600 -0.256 0.000 1.144 225 E CA 1.069 57.336 56.400 -0.222 0.000 1.294 225 E CB 0.421 29.951 29.700 -0.283 0.000 1.263 225 E HN 1.872 nan 8.360 nan 0.000 0.439 226 G N 0.023 108.722 108.800 -0.167 0.000 2.782 226 G HA2 0.476 4.431 3.960 -0.009 0.000 0.201 226 G HA3 0.476 4.431 3.960 -0.009 0.000 0.201 226 G C 0.939 175.762 174.900 -0.128 0.000 1.374 226 G CA 0.125 45.138 45.100 -0.145 0.000 1.039 226 G HN 0.756 nan 8.290 nan 0.000 0.576 227 I N -2.225 118.303 120.570 -0.070 0.000 4.018 227 I HA 0.470 4.635 4.170 -0.009 0.000 0.337 227 I C 0.947 177.064 176.117 -0.001 0.000 1.327 227 I CA -0.447 60.829 61.300 -0.039 0.000 1.100 227 I CB 0.242 38.262 38.000 0.033 0.000 1.025 227 I HN 0.073 nan 8.210 nan 0.000 0.396 228 R N 1.957 122.449 120.500 -0.013 0.000 2.537 228 R HA 0.333 4.667 4.340 -0.009 0.000 0.280 228 R C 1.277 177.571 176.300 -0.009 0.000 1.058 228 R CA 1.420 57.518 56.100 -0.004 0.000 1.057 228 R CB 0.464 30.757 30.300 -0.013 0.000 0.973 228 R HN 0.546 nan 8.270 nan 0.000 0.438 229 G N 2.821 111.622 108.800 0.002 0.000 2.225 229 G HA2 -0.282 3.673 3.960 -0.009 0.000 0.254 229 G HA3 -0.282 3.673 3.960 -0.009 0.000 0.254 229 G C -0.375 174.536 174.900 0.018 0.000 0.988 229 G CA 0.101 45.200 45.100 -0.002 0.000 0.625 229 G HN 0.489 nan 8.290 nan 0.000 0.527 230 L N 2.044 123.291 121.223 0.040 0.000 2.278 230 L HA 0.678 5.012 4.340 -0.009 0.000 0.287 230 L C 0.590 177.554 176.870 0.156 0.000 1.072 230 L CA -0.622 54.273 54.840 0.091 0.000 0.819 230 L CB 1.352 43.446 42.059 0.058 0.000 1.176 230 L HN 0.720 nan 8.230 nan 0.000 0.435 231 V N 2.742 122.748 119.914 0.153 0.000 3.046 231 V HA 0.700 4.815 4.120 -0.009 0.000 0.316 231 V C -0.479 175.648 176.094 0.054 0.000 1.104 231 V CA -1.114 61.251 62.300 0.109 0.000 1.006 231 V CB 1.887 33.730 31.823 0.034 0.000 1.058 231 V HN 0.779 nan 8.190 nan 0.000 0.440 232 R N 1.792 122.233 120.500 -0.098 0.000 2.387 232 R HA 0.714 5.048 4.340 -0.009 0.000 0.314 232 R C -1.344 174.791 176.300 -0.274 0.000 0.958 232 R CA -0.696 55.184 56.100 -0.368 0.000 0.846 232 R CB 1.398 31.394 30.300 -0.508 0.000 1.147 232 R HN 0.894 nan 8.270 nan 0.000 0.447 233 L N 4.521 125.507 121.223 -0.396 0.000 2.325 233 L HA 0.484 4.818 4.340 -0.009 0.000 0.279 233 L C -0.154 176.482 176.870 -0.390 0.000 1.054 233 L CA -0.371 54.225 54.840 -0.405 0.000 0.804 233 L CB 1.479 43.116 42.059 -0.703 0.000 1.200 233 L HN 0.758 nan 8.230 nan 0.000 0.436 234 E N 1.021 121.142 120.200 -0.133 0.000 2.407 234 E HA 0.674 5.018 4.350 -0.009 0.000 0.279 234 E C -1.298 175.327 176.600 0.042 0.000 1.012 234 E CA -0.896 55.470 56.400 -0.057 0.000 0.800 234 E CB 2.466 32.059 29.700 -0.178 0.000 1.276 234 E HN 0.345 nan 8.360 nan 0.000 0.452 235 T N 0.162 114.709 114.554 -0.011 0.000 2.853 235 T HA 0.421 4.765 4.350 -0.009 0.000 0.311 235 T C -1.920 172.702 174.700 -0.129 0.000 1.307 235 T CA -0.525 61.588 62.100 0.023 0.000 1.019 235 T CB 0.904 69.878 68.868 0.176 0.000 1.264 235 T HN 0.419 nan 8.240 nan 0.000 0.497 236 Y N 1.084 121.433 120.300 0.082 0.000 2.310 236 Y HA 0.640 5.184 4.550 -0.010 0.000 0.326 236 Y C 0.291 176.240 175.900 0.081 0.000 1.151 236 Y CA -0.278 57.857 58.100 0.058 0.000 1.195 236 Y CB 1.608 40.097 38.460 0.049 0.000 1.210 236 Y HN 0.351 nan 8.280 nan 0.000 0.483 237 V N 5.124 125.148 119.914 0.184 0.000 2.540 237 V HA 0.291 4.406 4.120 -0.009 0.000 0.302 237 V C -0.015 176.148 176.094 0.114 0.000 1.035 237 V CA -0.833 61.540 62.300 0.121 0.000 0.873 237 V CB 1.675 33.496 31.823 -0.004 0.000 0.992 237 V HN 0.937 nan 8.190 nan 0.000 0.428 238 K N 3.635 124.099 120.400 0.107 0.000 2.056 238 K HA 0.185 4.499 4.320 -0.009 0.000 0.205 238 K C 0.577 177.203 176.600 0.042 0.000 1.035 238 K CA 0.279 56.609 56.287 0.072 0.000 0.955 238 K CB 0.000 32.540 32.500 0.067 0.000 0.769 238 K HN 0.637 nan 8.250 nan 0.000 0.447 239 D N 1.044 121.465 120.400 0.035 0.000 2.225 239 D HA 0.009 4.643 4.640 -0.009 0.000 0.248 239 D C -0.334 175.947 176.300 -0.031 0.000 1.096 239 D CA -0.197 53.805 54.000 0.004 0.000 0.863 239 D CB 1.522 42.326 40.800 0.007 0.000 1.156 239 D HN 0.032 nan 8.370 nan 0.000 0.450 240 D N 2.949 123.324 120.400 -0.042 0.000 2.309 240 D HA -0.147 4.488 4.640 -0.009 0.000 0.212 240 D C 1.720 177.949 176.300 -0.118 0.000 0.968 240 D CA 0.876 54.834 54.000 -0.071 0.000 0.882 240 D CB -0.189 40.581 40.800 -0.049 0.000 0.918 240 D HN 0.697 nan 8.370 nan 0.000 0.503 241 N N -0.015 118.612 118.700 -0.121 0.000 2.515 241 N HA -0.084 4.650 4.740 -0.009 0.000 0.185 241 N C 1.634 176.935 175.510 -0.347 0.000 1.109 241 N CA 0.466 53.403 53.050 -0.189 0.000 0.903 241 N CB -0.541 nan 38.487 nan 0.000 0.969 241 N HN 0.317 nan 8.380 nan 0.000 0.450 242 Q N -0.336 119.306 119.800 -0.264 0.000 2.435 242 Q HA 0.128 4.462 4.340 -0.009 0.000 0.207 242 Q C 1.411 177.160 176.000 -0.418 0.000 0.956 242 Q CA 0.222 55.830 55.803 -0.325 0.000 0.917 242 Q CB 0.042 28.772 28.738 -0.014 0.000 0.997 242 Q HN 0.560 nan 8.270 nan 0.000 0.497 243 I N 1.168 121.534 120.570 -0.340 0.000 2.151 243 I HA -0.212 3.953 4.170 -0.009 0.000 0.243 243 I C -0.629 175.296 176.117 -0.321 0.000 1.080 243 I CA 1.459 62.566 61.300 -0.323 0.000 1.339 243 I CB -2.183 35.688 38.000 -0.215 0.000 1.039 243 I HN 0.079 nan 8.210 nan 0.000 0.409 244 P HA -0.186 nan 4.420 nan 0.000 0.216 244 P C 1.628 178.903 177.300 -0.041 0.000 1.150 244 P CA 1.574 64.568 63.100 -0.177 0.000 0.843 244 P CB -0.162 31.423 31.700 -0.191 0.000 0.787 245 Y N -1.232 118.979 120.300 -0.149 0.000 2.263 245 Y HA -0.049 4.496 4.550 -0.008 0.000 0.292 245 Y C 2.328 178.042 175.900 -0.310 0.000 1.130 245 Y CA -0.051 57.986 58.100 -0.105 0.000 1.179 245 Y CB -1.656 36.859 38.460 0.092 0.000 0.998 245 Y HN -0.033 nan 8.280 nan 0.000 0.532 246 I N -0.155 120.088 120.570 -0.545 0.000 2.252 246 I HA -0.288 3.876 4.170 -0.009 0.000 0.245 246 I C 2.689 178.367 176.117 -0.732 0.000 1.102 246 I CA 1.318 62.058 61.300 -0.934 0.000 1.385 246 I CB -0.375 36.955 38.000 -1.117 0.000 1.064 246 I HN 0.055 nan 8.210 nan 0.000 0.414 247 R N 1.503 121.733 120.500 -0.451 0.000 2.103 247 R HA -0.246 4.089 4.340 -0.009 0.000 0.242 247 R C 2.380 178.630 176.300 -0.083 0.000 1.142 247 R CA 1.793 57.756 56.100 -0.228 0.000 0.960 247 R CB -0.182 30.047 30.300 -0.119 0.000 0.858 247 R HN 0.217 nan 8.270 nan 0.000 0.439 248 K N 0.100 120.471 120.400 -0.049 0.000 2.057 248 K HA -0.082 4.232 4.320 -0.009 0.000 0.206 248 K C 1.893 178.527 176.600 0.057 0.000 1.050 248 K CA 1.456 57.760 56.287 0.028 0.000 0.935 248 K CB 0.061 32.595 32.500 0.056 0.000 0.715 248 K HN 0.123 nan 8.250 nan 0.000 0.439 249 V N 1.428 121.365 119.914 0.037 0.000 2.332 249 V HA -0.240 3.874 4.120 -0.009 0.000 0.248 249 V C 2.279 178.522 176.094 0.248 0.000 1.055 249 V CA 1.565 63.938 62.300 0.122 0.000 1.038 249 V CB -0.588 31.320 31.823 0.141 0.000 0.651 249 V HN 0.212 nan 8.190 nan 0.000 0.450 250 F N 0.628 120.575 119.950 -0.005 0.000 2.146 250 F HA -0.092 4.429 4.527 -0.010 0.000 0.298 250 F C 2.341 178.150 175.800 0.014 0.000 1.096 250 F CA 1.129 59.124 58.000 -0.007 0.000 1.275 250 F CB -1.149 37.830 39.000 -0.035 0.000 1.008 250 F HN 0.252 nan 8.300 nan 0.000 0.480 251 D N 0.230 120.758 120.400 0.212 0.000 2.123 251 D HA -0.161 4.474 4.640 -0.009 0.000 0.196 251 D C 1.812 178.178 176.300 0.110 0.000 0.992 251 D CA 1.455 55.533 54.000 0.130 0.000 0.833 251 D CB -0.315 40.540 40.800 0.093 0.000 0.954 251 D HN 0.209 nan 8.370 nan 0.000 0.455 252 D N -0.374 120.095 120.400 0.115 0.000 2.162 252 D HA -0.001 4.634 4.640 -0.009 0.000 0.203 252 D C 2.315 178.671 176.300 0.094 0.000 0.967 252 D CA 0.188 54.246 54.000 0.096 0.000 0.840 252 D CB -0.149 40.707 40.800 0.092 0.000 0.972 252 D HN 0.206 nan 8.370 nan 0.000 0.482 253 L N 0.658 121.945 121.223 0.107 0.000 2.056 253 L HA -0.085 4.250 4.340 -0.009 0.000 0.207 253 L C 2.470 179.374 176.870 0.056 0.000 1.078 253 L CA 0.978 55.864 54.840 0.078 0.000 0.749 253 L CB -0.364 41.747 42.059 0.086 0.000 0.901 253 L HN -0.029 nan 8.230 nan 0.000 0.433 254 A N 0.051 122.906 122.820 0.060 0.000 1.948 254 A HA -0.292 4.023 4.320 -0.009 0.000 0.220 254 A C 2.364 179.986 177.584 0.064 0.000 1.177 254 A CA 2.205 54.270 52.037 0.047 0.000 0.636 254 A CB -0.439 18.593 19.000 0.053 0.000 0.815 254 A HN 0.345 nan 8.150 nan 0.000 0.449 255 K N -1.423 119.027 120.400 0.083 0.000 2.062 255 K HA -0.075 4.239 4.320 -0.009 0.000 0.205 255 K C 1.925 178.623 176.600 0.164 0.000 1.051 255 K CA 1.703 58.058 56.287 0.112 0.000 0.941 255 K CB -0.130 32.428 32.500 0.096 0.000 0.719 255 K HN 0.456 nan 8.250 nan 0.000 0.440 256 T N 1.269 115.888 114.554 0.109 0.000 2.939 256 T HA 0.045 4.390 4.350 -0.009 0.000 0.254 256 T C 1.742 176.474 174.700 0.054 0.000 1.041 256 T CA 0.631 62.782 62.100 0.084 0.000 1.142 256 T CB -0.039 68.841 68.868 0.021 0.000 0.874 256 T HN 0.092 nan 8.240 nan 0.000 0.452 257 L N 1.065 122.296 121.223 0.013 0.000 2.079 257 L HA -0.063 4.271 4.340 -0.009 0.000 0.210 257 L C -0.638 176.208 176.870 -0.040 0.000 1.081 257 L CA 1.307 56.126 54.840 -0.034 0.000 0.752 257 L CB -1.579 40.477 42.059 -0.006 0.000 0.896 257 L HN 0.190 nan 8.230 nan 0.000 0.433 258 P HA -0.160 nan 4.420 nan 0.000 0.218 258 P C 0.994 178.210 177.300 -0.139 0.000 1.148 258 P CA 1.482 64.527 63.100 -0.092 0.000 0.822 258 P CB -0.110 31.514 31.700 -0.128 0.000 0.784 259 H N -1.626 117.410 119.070 -0.056 0.000 2.561 259 H HA 0.082 4.633 4.556 -0.009 0.000 0.278 259 H C 1.249 176.530 175.328 -0.080 0.000 1.014 259 H CA 0.714 56.738 56.048 -0.041 0.000 1.211 259 H CB -0.607 29.154 29.762 -0.002 0.000 1.365 259 H HN 0.122 nan 8.280 nan 0.000 0.594 260 L N 0.529 121.713 121.223 -0.064 0.000 2.910 260 L HA 0.195 4.530 4.340 -0.009 0.000 0.252 260 L C 0.475 177.267 176.870 -0.131 0.000 1.195 260 L CA -0.226 54.517 54.840 -0.161 0.000 1.003 260 L CB 0.102 41.938 42.059 -0.373 0.000 1.328 260 L HN 0.182 nan 8.230 nan 0.000 0.540 261 T N -2.481 112.020 114.554 -0.089 0.000 2.949 261 T HA 0.819 5.164 4.350 -0.009 0.000 0.287 261 T C -0.244 174.423 174.700 -0.054 0.000 1.034 261 T CA -0.614 61.440 62.100 -0.076 0.000 1.018 261 T CB 2.824 71.649 68.868 -0.071 0.000 1.135 261 T HN 0.057 nan 8.240 nan 0.000 0.532 262 A N 0.452 123.245 122.820 -0.044 0.000 2.380 262 A HA 0.681 4.996 4.320 -0.009 0.000 0.315 262 A C -1.002 176.563 177.584 -0.033 0.000 1.101 262 A CA -0.716 51.301 52.037 -0.033 0.000 0.771 262 A CB 1.503 20.490 19.000 -0.022 0.000 1.287 262 A HN 0.841 nan 8.150 nan 0.000 0.436 263 D N 2.101 122.482 120.400 -0.031 0.000 2.462 263 D HA 0.575 5.209 4.640 -0.009 0.000 0.249 263 D C 0.048 176.335 176.300 -0.021 0.000 1.117 263 D CA -0.038 53.946 54.000 -0.028 0.000 0.900 263 D CB 0.307 41.088 40.800 -0.033 0.000 1.039 263 D HN 0.387 nan 8.370 nan 0.000 0.516 264 L N 1.936 123.149 121.223 -0.017 0.000 2.865 264 L HA 0.321 4.656 4.340 -0.009 0.000 0.167 264 L C -0.935 175.929 176.870 -0.009 0.000 1.135 264 L CA -0.492 54.341 54.840 -0.012 0.000 0.895 264 L CB -0.965 41.088 42.059 -0.009 0.000 1.643 264 L HN 0.349 nan 8.230 nan 0.000 0.518 273 I N -0.207 120.308 120.570 -0.091 0.000 2.823 273 I HA 0.212 4.376 4.170 -0.009 0.000 0.290 273 I C 0.876 176.894 176.117 -0.166 0.000 1.091 273 I CA -0.497 60.721 61.300 -0.137 0.000 1.365 273 I CB 0.579 38.463 38.000 -0.193 0.000 1.427 273 I HN 0.576 nan 8.210 nan 0.000 0.583 274 L N 2.732 123.861 121.223 -0.156 0.000 2.017 274 L HA -0.018 4.317 4.340 -0.009 0.000 0.208 274 L C -0.433 176.379 176.870 -0.097 0.000 1.073 274 L CA 1.385 56.167 54.840 -0.098 0.000 0.745 274 L CB -2.114 39.904 42.059 -0.068 0.000 0.894 274 L HN 0.584 nan 8.230 nan 0.000 0.432 275 P HA -0.200 nan 4.420 nan 0.000 0.216 275 P C 1.799 179.014 177.300 -0.142 0.000 1.153 275 P CA 1.643 64.635 63.100 -0.180 0.000 0.858 275 P CB 0.018 31.454 31.700 -0.440 0.000 0.789 276 I N -1.044 119.341 120.570 -0.309 0.000 2.315 276 I HA -0.233 3.932 4.170 -0.009 0.000 0.248 276 I C 2.733 178.840 176.117 -0.016 0.000 1.117 276 I CA 1.274 62.483 61.300 -0.152 0.000 1.404 276 I CB -0.570 37.317 38.000 -0.187 0.000 1.071 276 I HN -0.000 nan 8.210 nan 0.000 0.419 277 Q N 0.589 120.384 119.800 -0.009 0.000 2.096 277 Q HA -0.268 4.066 4.340 -0.009 0.000 0.204 277 Q C 2.272 178.345 176.000 0.123 0.000 0.982 277 Q CA 1.994 57.825 55.803 0.047 0.000 0.850 277 Q CB -0.140 28.620 28.738 0.036 0.000 0.901 277 Q HN 0.450 nan 8.270 nan 0.000 0.422 278 F N 0.640 120.584 119.950 -0.009 0.000 2.146 278 F HA -0.210 4.311 4.527 -0.011 0.000 0.298 278 F C 1.846 177.689 175.800 0.073 0.000 1.096 278 F CA 0.965 58.980 58.000 0.025 0.000 1.275 278 F CB -0.354 38.655 39.000 0.014 0.000 1.008 278 F HN 0.187 nan 8.300 nan 0.000 0.480 279 L N 0.851 122.149 121.223 0.125 0.000 2.012 279 L HA -0.197 4.137 4.340 -0.009 0.000 0.210 279 L C 2.153 179.082 176.870 0.098 0.000 1.073 279 L CA 2.023 56.929 54.840 0.111 0.000 0.748 279 L CB -1.147 41.014 42.059 0.169 0.000 0.891 279 L HN 0.244 nan 8.230 nan 0.000 0.431 280 E N -0.816 119.426 120.200 0.071 0.000 2.072 280 E HA -0.267 4.077 4.350 -0.009 0.000 0.191 280 E C 2.060 178.692 176.600 0.053 0.000 0.985 280 E CA 1.204 57.640 56.400 0.061 0.000 0.801 280 E CB -0.064 29.663 29.700 0.044 0.000 0.750 280 E HN 0.509 nan 8.360 nan 0.000 0.452 281 E N 1.109 121.326 120.200 0.028 0.000 2.058 281 E HA -0.183 4.161 4.350 -0.009 0.000 0.194 281 E C 1.800 178.409 176.600 0.015 0.000 0.997 281 E CA 1.278 57.687 56.400 0.015 0.000 0.801 281 E CB -0.001 29.698 29.700 -0.002 0.000 0.746 281 E HN 0.159 nan 8.360 nan 0.000 0.450 282 N N -0.205 118.471 118.700 -0.040 0.000 2.142 282 N HA -0.133 4.601 4.740 -0.009 0.000 0.186 282 N C 1.958 177.666 175.510 0.330 0.000 1.023 282 N CA 1.125 54.233 53.050 0.096 0.000 0.852 282 N CB -0.156 38.361 38.487 0.050 0.000 0.998 282 N HN 0.216 nan 8.380 nan 0.000 0.424 283 L N 0.966 122.338 121.223 0.248 0.000 2.042 283 L HA -0.153 4.181 4.340 -0.009 0.000 0.210 283 L C 2.177 179.170 176.870 0.204 0.000 1.076 283 L CA 0.998 55.946 54.840 0.179 0.000 0.749 283 L CB -0.427 41.668 42.059 0.059 0.000 0.893 283 L HN 0.075 nan 8.230 nan 0.000 0.432 284 S N -1.422 114.360 115.700 0.135 0.000 2.507 284 S HA -0.191 4.273 4.470 -0.009 0.000 0.235 284 S C 1.651 176.296 174.600 0.075 0.000 0.988 284 S CA 0.598 58.852 58.200 0.091 0.000 0.944 284 S CB -0.371 62.865 63.200 0.059 0.000 0.762 284 S HN 0.443 nan 8.310 nan 0.000 0.526 285 Y N 0.786 121.047 120.300 -0.065 0.000 2.561 285 Y HA 0.015 4.560 4.550 -0.008 0.000 0.291 285 Y C 0.928 176.576 175.900 -0.419 0.000 1.141 285 Y CA 0.709 58.657 58.100 -0.252 0.000 1.303 285 Y CB -0.137 38.099 38.460 -0.374 0.000 1.015 285 Y HN 0.257 nan 8.280 nan 0.000 0.547 286 Y N -0.127 120.161 120.300 -0.021 0.000 2.457 286 Y HA 0.238 4.782 4.550 -0.010 0.000 0.263 286 Y C 0.284 176.136 175.900 -0.080 0.000 1.164 286 Y CA -0.371 57.672 58.100 -0.095 0.000 1.274 286 Y CB -0.001 38.439 38.460 -0.034 0.000 1.097 286 Y HN -0.105 nan 8.280 nan 0.000 0.523 287 L N -0.070 121.176 121.223 0.039 0.000 2.399 287 L HA 0.263 4.598 4.340 -0.009 0.000 0.266 287 L C 0.622 177.535 176.870 0.072 0.000 1.114 287 L CA -0.393 54.496 54.840 0.082 0.000 0.804 287 L CB 0.777 42.885 42.059 0.083 0.000 1.146 287 L HN -0.076 nan 8.230 nan 0.000 0.451 288 T N 0.548 115.208 114.554 0.175 0.000 2.907 288 T HA 0.032 4.377 4.350 -0.009 0.000 0.298 288 T C -0.235 174.603 174.700 0.230 0.000 1.017 288 T CA -0.309 61.889 62.100 0.163 0.000 1.118 288 T CB 0.673 69.647 68.868 0.177 0.000 0.948 288 T HN 0.562 nan 8.240 nan 0.000 0.531 289 D N 1.748 122.238 120.400 0.150 0.000 2.493 289 D HA 0.006 4.640 4.640 -0.009 0.000 0.240 289 D C 1.225 177.689 176.300 0.274 0.000 1.142 289 D CA 0.417 54.519 54.000 0.171 0.000 0.872 289 D CB 0.669 41.536 40.800 0.111 0.000 1.173 289 D HN 0.392 nan 8.370 nan 0.000 0.467 290 K N 2.885 123.450 120.400 0.274 0.000 2.057 290 K HA -0.161 4.153 4.320 -0.009 0.000 0.206 290 K C 1.729 178.454 176.600 0.210 0.000 1.050 290 K CA 0.580 57.073 56.287 0.343 0.000 0.935 290 K CB -0.031 32.613 32.500 0.241 0.000 0.715 290 K HN 0.526 nan 8.250 nan 0.000 0.439 291 N N 0.197 118.992 118.700 0.157 0.000 2.084 291 N HA -0.185 4.550 4.740 -0.009 0.000 0.190 291 N C 0.891 176.454 175.510 0.089 0.000 1.030 291 N CA 0.780 53.902 53.050 0.119 0.000 0.849 291 N CB -0.140 38.411 38.487 0.107 0.000 1.012 291 N HN 0.074 nan 8.380 nan 0.000 0.423 295 T N 1.239 115.754 114.554 -0.066 0.000 2.708 295 T HA -0.129 4.215 4.350 -0.009 0.000 0.266 295 T C 1.868 176.532 174.700 -0.059 0.000 1.037 295 T CA 1.694 63.809 62.100 0.025 0.000 1.146 295 T CB 0.107 68.980 68.868 0.008 0.000 0.865 295 T HN 0.219 nan 8.240 nan 0.000 0.435 296 R N 0.533 120.889 120.500 -0.239 0.000 2.096 296 R HA 0.023 4.357 4.340 -0.009 0.000 0.235 296 R C 2.333 178.548 176.300 -0.142 0.000 1.127 296 R CA 1.081 57.066 56.100 -0.191 0.000 0.968 296 R CB -0.429 29.599 30.300 -0.453 0.000 0.861 296 R HN 0.358 nan 8.270 nan 0.000 0.440 297 L N -0.490 120.521 121.223 -0.353 0.000 2.027 297 L HA -0.138 4.197 4.340 -0.009 0.000 0.206 297 L C 2.144 178.823 176.870 -0.318 0.000 1.074 297 L CA 1.162 55.715 54.840 -0.478 0.000 0.745 297 L CB -0.453 41.109 42.059 -0.827 0.000 0.898 297 L HN 0.162 nan 8.230 nan 0.000 0.433 298 F N 0.165 120.023 119.950 -0.154 0.000 2.216 298 F HA -0.178 4.344 4.527 -0.009 0.000 0.300 298 F C 2.559 178.307 175.800 -0.086 0.000 1.085 298 F CA 0.979 58.915 58.000 -0.106 0.000 1.326 298 F CB -1.013 37.938 39.000 -0.081 0.000 1.027 298 F HN 0.016 nan 8.300 nan 0.000 0.497 299 A N -1.043 121.836 122.820 0.099 0.000 1.877 299 A HA -0.214 4.101 4.320 -0.009 0.000 0.216 299 A C 1.854 179.345 177.584 -0.155 0.000 1.186 299 A CA 1.564 53.578 52.037 -0.038 0.000 0.620 299 A CB -1.246 17.724 19.000 -0.051 0.000 0.822 299 A HN 0.414 nan 8.150 nan 0.000 0.443 300 Y N -0.570 119.693 120.300 -0.062 0.000 2.523 300 Y HA 0.296 4.840 4.550 -0.009 0.000 0.279 300 Y C 1.014 176.887 175.900 -0.046 0.000 1.139 300 Y CA -0.342 57.725 58.100 -0.054 0.000 1.296 300 Y CB -0.179 38.240 38.460 -0.069 0.000 1.045 300 Y HN 0.157 nan 8.280 nan 0.000 0.538 301 I N 0.000 120.593 120.570 0.039 0.000 2.984 301 I HA 0.000 4.164 4.170 -0.009 0.000 0.288 301 I CA 0.000 61.319 61.300 0.032 0.000 1.566 301 I CB 0.000 38.001 38.000 0.002 0.000 1.214 301 I HN 0.000 nan 8.210 nan 0.000 0.494