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 2e9v_1_B DATA FIRST_RESID 2 DATA SEQUENCE AVPFVEDWDL VQTLGEGAYG EVQLAVNRVT EEAVAVKIVD MKRAVDCPEN DATA SEQUENCE IKKEICINKM LNHENVVKFY GHRREGNIQY LFLEYCSGGE LFDRIEPDIG DATA SEQUENCE MPEPDAQRFF HQLMAGVVYL HGIGITHRDI KPENLLLDER DNLKISDFGL DATA SEQUENCE ATVFRYNNRE RLLNKMCGTL PYVAPELLKR REFHAEPVDV WSCGIVLTAM DATA SEQUENCE LAGELPWDQP SDSCQEYSDW KEKKTYLNPW KKIDSAPLAL LHKILVENPS DATA SEQUENCE ARITIPDIKK DRWYNKPL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.561 177.584 -0.039 0.000 1.274 2 A CA 0.000 52.019 52.037 -0.029 0.000 0.836 2 A CB 0.000 18.982 19.000 -0.030 0.000 0.831 3 V N 2.135 122.026 119.914 -0.037 0.000 3.829 3 V HA 0.264 4.391 4.120 0.012 0.000 0.409 3 V C -2.116 173.960 176.094 -0.029 0.000 1.319 3 V CA -0.717 61.556 62.300 -0.046 0.000 1.906 3 V CB 0.700 32.500 31.823 -0.037 0.000 0.812 3 V HN 0.846 nan 8.190 nan 0.000 0.520 4 P HA 0.688 nan 4.420 nan 0.000 0.279 4 P C -0.392 177.004 177.300 0.161 0.000 1.239 4 P CA -0.079 63.042 63.100 0.035 0.000 0.789 4 P CB 2.283 33.999 31.700 0.027 0.000 0.933 5 F N -0.492 119.404 119.950 -0.090 0.000 2.082 5 F HA -0.089 4.444 4.527 0.011 0.000 0.407 5 F C -0.481 175.219 175.800 -0.167 0.000 0.877 5 F CA 0.337 58.270 58.000 -0.112 0.000 1.727 5 F CB -0.636 38.304 39.000 -0.100 0.000 2.554 5 F HN 0.262 nan 8.300 nan 0.000 0.312 6 V N -0.004 119.877 119.914 -0.054 0.000 2.483 6 V HA 0.822 4.949 4.120 0.012 0.000 0.297 6 V C -0.014 175.937 176.094 -0.238 0.000 1.027 6 V CA 0.721 62.871 62.300 -0.250 0.000 0.855 6 V CB 1.696 33.363 31.823 -0.260 0.000 0.995 6 V HN 0.435 nan 8.190 nan 0.000 0.424 7 E N 2.634 122.611 120.200 -0.371 0.000 3.718 7 E HA -0.078 4.279 4.350 0.012 0.000 0.310 7 E C -0.976 175.574 176.600 -0.083 0.000 0.569 7 E CA 0.086 56.409 56.400 -0.128 0.000 1.422 7 E CB -0.441 29.251 29.700 -0.013 0.000 2.617 7 E HN 0.826 nan 8.360 nan 0.000 0.387 8 D N 0.647 120.861 120.400 -0.309 0.000 2.493 8 D HA 0.225 4.872 4.640 0.012 0.000 0.235 8 D C -1.128 175.038 176.300 -0.222 0.000 1.117 8 D CA -0.141 53.766 54.000 -0.154 0.000 0.930 8 D CB -0.181 40.513 40.800 -0.178 0.000 1.010 8 D HN 0.080 nan 8.370 nan 0.000 0.514 9 W N 1.882 123.166 121.300 -0.026 0.000 2.365 9 W HA 0.334 5.000 4.660 0.010 0.000 0.316 9 W C 0.229 176.737 176.519 -0.017 0.000 1.164 9 W CA -0.751 56.593 57.345 -0.003 0.000 1.204 9 W CB 0.851 30.367 29.460 0.092 0.000 1.213 9 W HN 0.103 nan 8.180 nan 0.000 0.539 10 D N 2.416 122.918 120.400 0.170 0.000 2.233 10 D HA 0.251 4.899 4.640 0.012 0.000 0.240 10 D C -0.649 175.710 176.300 0.099 0.000 1.074 10 D CA -0.645 53.407 54.000 0.087 0.000 0.838 10 D CB 1.559 42.369 40.800 0.016 0.000 1.124 10 D HN -0.046 nan 8.370 nan 0.000 0.475 11 L N 3.017 124.282 121.223 0.071 0.000 2.385 11 L HA 0.055 4.402 4.340 0.012 0.000 0.281 11 L C 1.310 178.195 176.870 0.024 0.000 1.106 11 L CA 0.168 55.036 54.840 0.046 0.000 0.856 11 L CB 0.792 42.874 42.059 0.039 0.000 1.186 11 L HN 0.293 nan 8.230 nan 0.000 0.453 12 V N 2.435 122.356 119.914 0.012 0.000 2.992 12 V HA 0.096 4.223 4.120 0.012 0.000 0.250 12 V C 0.510 176.601 176.094 -0.004 0.000 1.090 12 V CA 0.562 62.862 62.300 -0.000 0.000 1.101 12 V CB -0.746 31.071 31.823 -0.010 0.000 0.743 12 V HN 0.958 nan 8.190 nan 0.000 0.468 13 Q N -1.932 117.864 119.800 -0.007 0.000 2.666 13 Q HA 0.312 4.659 4.340 0.012 0.000 0.276 13 Q C -0.842 175.159 176.000 0.000 0.000 0.952 13 Q CA -0.531 55.271 55.803 -0.001 0.000 0.850 13 Q CB 1.396 30.137 28.738 0.005 0.000 1.512 13 Q HN 0.002 nan 8.270 nan 0.000 0.395 14 T N 1.060 115.615 114.554 0.002 0.000 2.913 14 T HA 0.455 4.812 4.350 0.012 0.000 0.297 14 T C 0.350 175.061 174.700 0.017 0.000 1.029 14 T CA -0.212 61.888 62.100 0.000 0.000 1.104 14 T CB 0.286 69.147 68.868 -0.011 0.000 0.964 14 T HN 0.567 nan 8.240 nan 0.000 0.532 15 L N 2.920 124.156 121.223 0.022 0.000 2.730 15 L HA 0.486 4.833 4.340 0.012 0.000 0.236 15 L C 1.129 178.018 176.870 0.031 0.000 1.061 15 L CA -0.229 54.640 54.840 0.047 0.000 0.898 15 L CB 0.667 42.774 42.059 0.081 0.000 1.270 15 L HN 0.775 nan 8.230 nan 0.000 0.500 16 G N 1.409 110.217 108.800 0.013 0.000 1.885 16 G HA2 0.279 4.246 3.960 0.012 0.000 0.309 16 G HA3 0.279 4.246 3.960 0.012 0.000 0.309 16 G C -1.317 173.563 174.900 -0.032 0.000 1.751 16 G CA -0.565 44.536 45.100 0.002 0.000 0.949 16 G HN 0.077 nan 8.290 nan 0.000 0.564 17 E N 1.592 121.738 120.200 -0.089 0.000 2.202 17 E HA 0.859 5.216 4.350 0.012 0.000 0.272 17 E C 0.394 176.854 176.600 -0.233 0.000 0.951 17 E CA -0.836 55.438 56.400 -0.211 0.000 0.813 17 E CB 2.778 32.374 29.700 -0.174 0.000 1.151 17 E HN 0.692 nan 8.360 nan 0.000 0.398 18 G N 0.519 109.034 108.800 -0.475 0.000 3.003 18 G HA2 0.477 4.444 3.960 0.012 0.000 0.243 18 G HA3 0.477 4.444 3.960 0.012 0.000 0.243 18 G C -1.025 173.710 174.900 -0.275 0.000 1.176 18 G CA -0.446 44.498 45.100 -0.261 0.000 0.812 18 G HN 0.582 nan 8.290 nan 0.000 0.584 19 A N -0.229 122.593 122.820 0.003 0.000 3.197 19 A HA 0.604 4.931 4.320 0.012 0.000 0.263 19 A C 0.215 177.908 177.584 0.181 0.000 1.524 19 A CA 0.495 52.563 52.037 0.051 0.000 1.176 19 A CB -1.244 17.802 19.000 0.076 0.000 1.096 19 A HN 1.318 nan 8.150 nan 0.000 0.655 20 Y N -5.240 115.031 120.300 -0.048 0.000 2.508 20 Y HA 0.448 5.005 4.550 0.012 0.000 0.292 20 Y C 0.802 176.663 175.900 -0.065 0.000 1.038 20 Y CA -0.039 58.028 58.100 -0.054 0.000 0.969 20 Y CB -0.261 38.166 38.460 -0.055 0.000 1.388 20 Y HN 0.499 nan 8.280 nan 0.000 0.570 21 G N 0.717 109.133 108.800 -0.641 0.000 2.440 21 G HA2 0.393 4.360 3.960 0.012 0.000 0.114 21 G HA3 0.393 4.360 3.960 0.012 0.000 0.114 21 G C -0.741 173.838 174.900 -0.536 0.000 0.940 21 G CA 0.301 45.151 45.100 -0.416 0.000 1.305 21 G HN 0.740 nan 8.290 nan 0.000 0.525 22 E N -1.930 117.992 120.200 -0.464 0.000 2.230 22 E HA 0.406 4.763 4.350 0.012 0.000 0.261 22 E C -2.218 174.338 176.600 -0.073 0.000 1.392 22 E CA -0.781 55.446 56.400 -0.288 0.000 0.914 22 E CB 0.831 30.415 29.700 -0.193 0.000 1.495 22 E HN 0.876 nan 8.360 nan 0.000 0.426 23 V N 1.317 121.216 119.914 -0.025 0.000 2.525 23 V HA 0.423 4.550 4.120 0.012 0.000 0.299 23 V C -0.739 175.355 176.094 -0.000 0.000 1.034 23 V CA -0.780 61.531 62.300 0.017 0.000 0.863 23 V CB 1.511 33.375 31.823 0.069 0.000 0.999 23 V HN 0.476 nan 8.190 nan 0.000 0.423 24 Q N 2.734 122.523 119.800 -0.017 0.000 2.301 24 Q HA 0.563 4.910 4.340 0.012 0.000 0.267 24 Q C -0.988 174.993 176.000 -0.033 0.000 1.035 24 Q CA -0.973 54.819 55.803 -0.020 0.000 0.856 24 Q CB 3.019 31.744 28.738 -0.021 0.000 1.337 24 Q HN 0.629 nan 8.270 nan 0.000 0.450 25 L N 1.652 122.848 121.223 -0.044 0.000 2.261 25 L HA 0.552 4.899 4.340 0.012 0.000 0.289 25 L C -0.974 175.846 176.870 -0.083 0.000 1.059 25 L CA -0.149 54.616 54.840 -0.125 0.000 0.816 25 L CB 0.408 42.353 42.059 -0.190 0.000 1.191 25 L HN 0.629 nan 8.230 nan 0.000 0.431 26 A N 5.180 127.972 122.820 -0.047 0.000 2.317 26 A HA 0.788 5.115 4.320 0.012 0.000 0.327 26 A C -0.956 176.814 177.584 0.310 0.000 1.178 26 A CA -0.561 51.550 52.037 0.124 0.000 0.817 26 A CB 1.234 20.318 19.000 0.140 0.000 1.189 26 A HN 0.521 nan 8.150 nan 0.000 0.489 27 V N 2.462 122.555 119.914 0.298 0.000 2.495 27 V HA 0.255 4.382 4.120 0.012 0.000 0.298 27 V C 0.244 176.356 176.094 0.029 0.000 1.031 27 V CA -0.887 61.536 62.300 0.205 0.000 0.871 27 V CB 1.603 33.444 31.823 0.029 0.000 0.988 27 V HN 1.001 nan 8.190 nan 0.000 0.432 28 N N 2.908 121.355 118.700 -0.422 0.000 2.468 28 N HA 0.054 4.802 4.740 0.012 0.000 0.265 28 N C 1.311 176.520 175.510 -0.501 0.000 1.199 28 N CA -0.220 52.265 53.050 -0.941 0.000 0.928 28 N CB 0.500 38.212 38.487 -1.291 0.000 1.059 28 N HN 0.568 nan 8.380 nan 0.000 0.467 29 R N 2.769 122.992 120.500 -0.461 0.000 2.388 29 R HA -0.119 4.229 4.340 0.012 0.000 0.233 29 R C 0.055 176.082 176.300 -0.456 0.000 1.156 29 R CA 1.221 57.089 56.100 -0.387 0.000 1.036 29 R CB -0.143 29.921 30.300 -0.393 0.000 0.847 29 R HN 0.572 nan 8.270 nan 0.000 0.483 30 V N -3.011 116.640 119.914 -0.438 0.000 3.889 30 V HA -0.058 4.069 4.120 0.012 0.000 0.184 30 V C 1.649 177.623 176.094 -0.200 0.000 1.311 30 V CA 0.717 62.815 62.300 -0.337 0.000 1.277 30 V CB -0.038 31.589 31.823 -0.327 0.000 1.364 30 V HN 0.099 nan 8.190 nan 0.000 0.567 31 T N 0.263 114.689 114.554 -0.214 0.000 2.946 31 T HA -0.139 4.218 4.350 0.012 0.000 0.271 31 T C 0.944 175.563 174.700 -0.135 0.000 1.104 31 T CA 1.451 63.462 62.100 -0.149 0.000 1.114 31 T CB -0.240 68.528 68.868 -0.166 0.000 0.867 31 T HN 0.609 nan 8.240 nan 0.000 0.513 32 E N -0.560 119.530 120.200 -0.184 0.000 4.028 32 E HA -0.161 4.197 4.350 0.012 0.000 0.343 32 E C -0.075 176.481 176.600 -0.074 0.000 0.700 32 E CA 0.601 56.930 56.400 -0.118 0.000 1.288 32 E CB -1.542 28.122 29.700 -0.060 0.000 1.677 32 E HN 0.696 nan 8.360 nan 0.000 0.424 33 E N 0.349 120.480 120.200 -0.115 0.000 2.467 33 E HA 0.218 4.576 4.350 0.012 0.000 0.264 33 E C 0.045 176.802 176.600 0.262 0.000 1.020 33 E CA 0.817 57.241 56.400 0.039 0.000 0.945 33 E CB 0.531 30.252 29.700 0.035 0.000 0.942 33 E HN 0.307 nan 8.360 nan 0.000 0.449 34 A N 2.350 125.372 122.820 0.335 0.000 2.365 34 A HA 0.671 4.998 4.320 0.012 0.000 0.318 34 A C -0.715 177.027 177.584 0.263 0.000 1.091 34 A CA -0.634 51.593 52.037 0.318 0.000 0.763 34 A CB 1.200 20.248 19.000 0.081 0.000 1.248 34 A HN 0.404 nan 8.150 nan 0.000 0.442 35 V N -2.043 117.921 119.914 0.083 0.000 3.206 35 V HA 0.965 5.093 4.120 0.012 0.000 0.305 35 V C -0.135 175.942 176.094 -0.028 0.000 1.257 35 V CA -0.522 61.787 62.300 0.015 0.000 1.057 35 V CB 1.164 32.842 31.823 -0.243 0.000 1.075 35 V HN 1.963 nan 8.190 nan 0.000 0.443 36 A N 1.043 123.905 122.820 0.069 0.000 2.312 36 A HA 0.921 5.248 4.320 0.012 0.000 0.326 36 A C -0.673 176.867 177.584 -0.073 0.000 1.172 36 A CA -0.728 51.334 52.037 0.042 0.000 0.821 36 A CB 1.543 20.638 19.000 0.158 0.000 1.166 36 A HN 1.512 nan 8.150 nan 0.000 0.493 37 V N 2.306 122.139 119.914 -0.135 0.000 2.531 37 V HA 0.372 4.499 4.120 0.012 0.000 0.301 37 V C -0.043 175.981 176.094 -0.116 0.000 1.034 37 V CA -0.722 61.420 62.300 -0.262 0.000 0.865 37 V CB 1.820 33.370 31.823 -0.456 0.000 0.995 37 V HN 0.929 nan 8.190 nan 0.000 0.424 38 K N 5.885 126.239 120.400 -0.077 0.000 2.268 38 K HA 0.449 4.776 4.320 0.012 0.000 0.276 38 K C -0.649 175.911 176.600 -0.068 0.000 1.080 38 K CA -0.533 55.755 56.287 0.002 0.000 0.910 38 K CB 0.460 33.005 32.500 0.075 0.000 1.163 38 K HN 0.517 nan 8.250 nan 0.000 0.465 39 I N 4.805 125.309 120.570 -0.110 0.000 2.395 39 I HA 0.265 4.443 4.170 0.012 0.000 0.289 39 I C -0.159 175.845 176.117 -0.188 0.000 1.023 39 I CA -0.640 60.505 61.300 -0.257 0.000 1.350 39 I CB 0.906 38.773 38.000 -0.220 0.000 1.409 39 I HN 0.425 nan 8.210 nan 0.000 0.507 40 V N 6.267 126.037 119.914 -0.240 0.000 2.775 40 V HA 0.260 4.388 4.120 0.012 0.000 0.295 40 V C -1.052 174.960 176.094 -0.137 0.000 1.226 40 V CA -0.631 61.598 62.300 -0.118 0.000 0.934 40 V CB 1.984 33.813 31.823 0.008 0.000 1.056 40 V HN 0.857 nan 8.190 nan 0.000 0.436 41 D N 6.606 126.945 120.400 -0.102 0.000 2.308 41 D HA 0.300 4.947 4.640 0.012 0.000 0.251 41 D C 0.498 176.774 176.300 -0.039 0.000 1.127 41 D CA -0.421 53.535 54.000 -0.074 0.000 0.876 41 D CB 1.636 42.401 40.800 -0.058 0.000 1.176 41 D HN 0.684 nan 8.370 nan 0.000 0.446 42 M N 4.204 123.788 119.600 -0.027 0.000 3.131 42 M HA 0.043 4.530 4.480 0.012 0.000 0.213 42 M C 0.495 176.790 176.300 -0.008 0.000 1.307 42 M CA -0.277 55.014 55.300 -0.014 0.000 1.263 42 M CB -0.511 32.085 32.600 -0.007 0.000 1.419 42 M HN 0.116 nan 8.290 nan 0.000 0.446 43 K N 0.863 121.256 120.400 -0.011 0.000 2.559 43 K HA 0.141 4.468 4.320 0.012 0.000 0.279 43 K C 0.245 176.842 176.600 -0.005 0.000 0.967 43 K CA -0.166 56.117 56.287 -0.007 0.000 1.000 43 K CB 0.539 33.033 32.500 -0.010 0.000 0.890 43 K HN 0.361 nan 8.250 nan 0.000 0.501 44 R N -0.303 120.196 120.500 -0.002 0.000 3.724 44 R HA -0.260 4.087 4.340 0.012 0.000 0.526 44 R C -0.781 175.518 176.300 -0.002 0.000 0.241 44 R CA 1.271 57.370 56.100 -0.002 0.000 1.638 44 R CB -1.246 29.052 30.300 -0.003 0.000 0.980 44 R HN 1.002 nan 8.270 nan 0.000 0.575 45 A N -0.166 122.652 122.820 -0.003 0.000 2.839 45 A HA 0.537 4.864 4.320 0.012 0.000 0.303 45 A C -0.126 177.455 177.584 -0.005 0.000 1.181 45 A CA 0.155 52.190 52.037 -0.003 0.000 0.808 45 A CB 1.542 20.541 19.000 -0.001 0.000 1.391 45 A HN 0.692 nan 8.150 nan 0.000 0.433 46 V N 1.430 121.339 119.914 -0.008 0.000 4.573 46 V HA 0.073 4.200 4.120 0.012 0.000 0.157 46 V C -0.610 175.477 176.094 -0.012 0.000 1.413 46 V CA 1.111 63.405 62.300 -0.009 0.000 0.833 46 V CB 0.070 31.889 31.823 -0.008 0.000 0.926 46 V HN 0.787 nan 8.190 nan 0.000 0.613 47 D N 0.747 121.140 120.400 -0.011 0.000 2.894 47 D HA 0.272 4.919 4.640 0.012 0.000 0.248 47 D C 0.637 176.929 176.300 -0.014 0.000 1.291 47 D CA 0.693 54.686 54.000 -0.012 0.000 0.840 47 D CB 0.388 41.183 40.800 -0.008 0.000 1.044 47 D HN 0.709 nan 8.370 nan 0.000 0.484 48 C N -2.053 117.237 119.300 -0.017 0.000 3.928 48 C HA 0.276 4.743 4.460 0.012 0.000 0.479 48 C C -1.249 173.726 174.990 -0.025 0.000 1.113 48 C CA 0.138 59.144 59.018 -0.020 0.000 2.355 48 C CB -0.131 27.601 27.740 -0.014 0.000 3.070 48 C HN 0.065 nan 8.230 nan 0.000 0.412 49 P HA -0.085 nan 4.420 nan 0.000 0.218 49 P C 0.422 177.706 177.300 -0.027 0.000 1.147 49 P CA 2.201 65.290 63.100 -0.019 0.000 0.827 49 P CB -0.130 31.562 31.700 -0.013 0.000 0.778 50 E N -2.757 117.425 120.200 -0.030 0.000 2.812 50 E HA 0.166 4.523 4.350 0.012 0.000 0.211 50 E C 0.707 177.281 176.600 -0.043 0.000 0.986 50 E CA -0.141 56.237 56.400 -0.036 0.000 1.119 50 E CB -0.142 29.539 29.700 -0.031 0.000 1.046 50 E HN 0.265 nan 8.360 nan 0.000 0.474 51 N N -0.184 118.488 118.700 -0.046 0.000 2.905 51 N HA 0.054 4.801 4.740 0.012 0.000 0.237 51 N C 1.500 176.970 175.510 -0.067 0.000 1.017 51 N CA 0.079 53.096 53.050 -0.054 0.000 1.127 51 N CB 0.182 38.642 38.487 -0.045 0.000 1.608 51 N HN 0.041 nan 8.380 nan 0.000 0.522 52 I N 2.924 123.457 120.570 -0.062 0.000 2.226 52 I HA -0.153 4.024 4.170 0.012 0.000 0.245 52 I C 1.952 178.011 176.117 -0.097 0.000 1.100 52 I CA 1.576 62.833 61.300 -0.072 0.000 1.374 52 I CB -0.178 37.788 38.000 -0.057 0.000 1.057 52 I HN -0.060 nan 8.210 nan 0.000 0.413 53 K N 0.717 121.062 120.400 -0.091 0.000 2.103 53 K HA -0.236 4.091 4.320 0.012 0.000 0.207 53 K C 2.179 178.710 176.600 -0.114 0.000 1.048 53 K CA 1.464 57.687 56.287 -0.107 0.000 0.930 53 K CB -0.542 31.914 32.500 -0.073 0.000 0.716 53 K HN 0.430 nan 8.250 nan 0.000 0.444 54 K N 1.233 121.576 120.400 -0.096 0.000 2.148 54 K HA -0.138 4.189 4.320 0.012 0.000 0.204 54 K C 1.952 178.482 176.600 -0.116 0.000 1.050 54 K CA 1.181 57.410 56.287 -0.097 0.000 0.942 54 K CB 0.061 32.514 32.500 -0.077 0.000 0.724 54 K HN 0.144 nan 8.250 nan 0.000 0.446 55 E N 0.428 120.560 120.200 -0.114 0.000 2.204 55 E HA -0.170 4.188 4.350 0.012 0.000 0.195 55 E C 1.748 178.225 176.600 -0.205 0.000 0.990 55 E CA 0.952 57.285 56.400 -0.112 0.000 0.821 55 E CB 0.051 29.699 29.700 -0.087 0.000 0.750 55 E HN 0.377 nan 8.360 nan 0.000 0.477 56 I N 0.020 120.442 120.570 -0.247 0.000 2.339 56 I HA -0.215 3.962 4.170 0.012 0.000 0.245 56 I C 2.759 178.648 176.117 -0.380 0.000 1.096 56 I CA 0.303 61.368 61.300 -0.392 0.000 1.408 56 I CB -0.317 37.489 38.000 -0.322 0.000 1.092 56 I HN 0.305 nan 8.210 nan 0.000 0.423 57 C N 1.538 120.701 119.300 -0.229 0.000 2.411 57 C HA -0.134 4.333 4.460 0.012 0.000 0.279 57 C C 2.675 177.542 174.990 -0.206 0.000 1.288 57 C CA 0.897 59.810 59.018 -0.174 0.000 1.764 57 C CB -0.880 26.785 27.740 -0.125 0.000 1.974 57 C HN 0.405 nan 8.230 nan 0.000 0.498 58 I N 0.576 121.008 120.570 -0.230 0.000 2.400 58 I HA -0.083 4.094 4.170 0.012 0.000 0.248 58 I C 2.343 178.248 176.117 -0.352 0.000 1.109 58 I CA 1.000 62.156 61.300 -0.240 0.000 1.425 58 I CB -0.768 37.128 38.000 -0.173 0.000 1.094 58 I HN 0.398 nan 8.210 nan 0.000 0.425 59 N N 1.372 119.793 118.700 -0.464 0.000 2.289 59 N HA -0.168 4.579 4.740 0.012 0.000 0.184 59 N C 1.664 176.894 175.510 -0.466 0.000 1.016 59 N CA 1.165 53.864 53.050 -0.584 0.000 0.872 59 N CB 0.031 38.004 38.487 -0.856 0.000 0.973 59 N HN 0.409 nan 8.380 nan 0.000 0.433 60 K N 0.230 120.386 120.400 -0.406 0.000 2.217 60 K HA 0.056 4.383 4.320 0.012 0.000 0.202 60 K C 1.925 178.489 176.600 -0.061 0.000 1.051 60 K CA 0.670 56.878 56.287 -0.131 0.000 0.952 60 K CB 0.026 32.488 32.500 -0.064 0.000 0.736 60 K HN 0.209 nan 8.250 nan 0.000 0.453 61 M N 1.010 120.541 119.600 -0.114 0.000 2.394 61 M HA -0.012 4.475 4.480 0.012 0.000 0.264 61 M C 0.449 176.739 176.300 -0.017 0.000 1.073 61 M CA 0.769 56.028 55.300 -0.069 0.000 1.111 61 M CB -0.142 32.391 32.600 -0.113 0.000 1.401 61 M HN -0.004 nan 8.290 nan 0.000 0.448 62 L N 0.999 122.189 121.223 -0.055 0.000 2.371 62 L HA 0.242 4.590 4.340 0.012 0.000 0.272 62 L C -0.087 176.824 176.870 0.068 0.000 1.124 62 L CA -0.266 54.593 54.840 0.031 0.000 0.816 62 L CB 0.165 42.140 42.059 -0.140 0.000 1.129 62 L HN 0.144 nan 8.230 nan 0.000 0.448 63 N N 1.418 120.184 118.700 0.111 0.000 3.354 63 N HA 0.170 4.917 4.740 0.012 0.000 0.196 63 N C -1.384 173.995 175.510 -0.218 0.000 1.486 63 N CA -0.311 52.730 53.050 -0.014 0.000 0.768 63 N CB 0.370 38.880 38.487 0.037 0.000 1.625 63 N HN 0.681 nan 8.380 nan 0.000 0.636 64 H N 1.065 119.866 119.070 -0.448 0.000 3.012 64 H HA 0.240 4.803 4.556 0.011 0.000 0.367 64 H C 0.131 175.292 175.328 -0.278 0.000 1.211 64 H CA -0.403 55.277 56.048 -0.614 0.000 1.139 64 H CB 1.833 30.764 29.762 -1.385 0.000 1.838 64 H HN 0.437 nan 8.280 nan 0.000 0.550 65 E N 2.027 121.801 120.200 -0.710 0.000 2.516 65 E HA -0.090 4.267 4.350 0.012 0.000 0.199 65 E C -0.405 176.177 176.600 -0.029 0.000 1.069 65 E CA 0.524 56.746 56.400 -0.297 0.000 0.876 65 E CB 0.113 29.630 29.700 -0.305 0.000 0.843 65 E HN 0.355 nan 8.360 nan 0.000 0.530 66 N N 0.608 119.464 118.700 0.260 0.000 2.351 66 N HA 0.173 4.920 4.740 0.012 0.000 0.254 66 N C -1.068 174.561 175.510 0.199 0.000 1.241 66 N CA -0.017 53.177 53.050 0.240 0.000 0.883 66 N CB 1.715 40.365 38.487 0.273 0.000 1.202 66 N HN -0.067 nan 8.380 nan 0.000 0.512 67 V N 0.956 120.974 119.914 0.175 0.000 2.686 67 V HA 0.292 4.419 4.120 0.012 0.000 0.306 67 V C 0.332 176.505 176.094 0.131 0.000 1.065 67 V CA -0.912 61.507 62.300 0.199 0.000 0.894 67 V CB 2.729 34.675 31.823 0.205 0.000 1.004 67 V HN -0.196 nan 8.190 nan 0.000 0.424 68 V N 4.706 124.724 119.914 0.173 0.000 2.617 68 V HA 0.021 4.148 4.120 0.012 0.000 0.304 68 V C 0.758 176.879 176.094 0.045 0.000 1.040 68 V CA 0.070 62.439 62.300 0.114 0.000 1.149 68 V CB 0.071 31.991 31.823 0.162 0.000 0.914 68 V HN 0.780 nan 8.190 nan 0.000 0.487 69 K N 4.560 124.919 120.400 -0.069 0.000 2.350 69 K HA 0.274 4.601 4.320 0.012 0.000 0.279 69 K C -0.429 175.967 176.600 -0.341 0.000 1.027 69 K CA -0.127 56.003 56.287 -0.263 0.000 0.969 69 K CB 0.695 32.888 32.500 -0.512 0.000 0.954 69 K HN 0.595 nan 8.250 nan 0.000 0.474 70 F N 2.823 122.544 119.950 -0.383 0.000 2.408 70 F HA 0.165 4.697 4.527 0.008 0.000 0.344 70 F C -0.413 175.234 175.800 -0.255 0.000 1.112 70 F CA -0.440 57.425 58.000 -0.224 0.000 1.096 70 F CB 0.519 39.466 39.000 -0.088 0.000 1.129 70 F HN 0.473 nan 8.300 nan 0.000 0.486 71 Y N 4.614 124.579 120.300 -0.558 0.000 2.713 71 Y HA 0.489 5.045 4.550 0.010 0.000 0.269 71 Y C 0.590 176.107 175.900 -0.637 0.000 1.106 71 Y CA -0.474 57.355 58.100 -0.452 0.000 1.174 71 Y CB 0.451 38.791 38.460 -0.200 0.000 1.186 71 Y HN 0.891 nan 8.280 nan 0.000 0.555 72 G N 0.708 108.822 108.800 -1.143 0.000 2.663 72 G HA2 0.052 4.019 3.960 0.012 0.000 0.686 72 G HA3 0.052 4.019 3.960 0.012 0.000 0.686 72 G C -1.169 173.651 174.900 -0.133 0.000 1.288 72 G CA -0.586 44.166 45.100 -0.581 0.000 0.836 72 G HN 0.697 nan 8.290 nan 0.000 0.584 73 H N -1.376 117.783 119.070 0.147 0.000 2.961 73 H HA 0.889 5.452 4.556 0.012 0.000 0.371 73 H C -0.527 174.979 175.328 0.296 0.000 1.190 73 H CA -1.261 55.001 56.048 0.356 0.000 1.138 73 H CB 1.543 31.545 29.762 0.400 0.000 1.816 73 H HN 0.568 nan 8.280 nan 0.000 0.551 74 R N 2.289 123.092 120.500 0.505 0.000 2.435 74 R HA 0.239 4.586 4.340 0.012 0.000 0.308 74 R C 0.021 176.602 176.300 0.469 0.000 0.975 74 R CA -0.895 55.426 56.100 0.368 0.000 0.867 74 R CB 1.536 32.017 30.300 0.301 0.000 1.171 74 R HN 0.950 nan 8.270 nan 0.000 0.470 75 R N 1.713 122.434 120.500 0.369 0.000 2.509 75 R HA 0.170 4.518 4.340 0.012 0.000 0.300 75 R C 0.325 176.757 176.300 0.220 0.000 0.985 75 R CA -0.220 56.059 56.100 0.299 0.000 1.092 75 R CB 0.091 30.545 30.300 0.256 0.000 1.237 75 R HN 0.527 nan 8.270 nan 0.000 0.546 76 E N 1.091 121.412 120.200 0.201 0.000 2.517 76 E HA -0.308 4.049 4.350 0.012 0.000 0.251 76 E C 1.512 178.185 176.600 0.122 0.000 0.990 76 E CA 2.492 58.974 56.400 0.136 0.000 1.133 76 E CB -0.532 29.238 29.700 0.115 0.000 1.088 76 E HN 0.540 nan 8.360 nan 0.000 0.516 77 G N -0.828 108.055 108.800 0.138 0.000 2.561 77 G HA2 -0.098 3.869 3.960 0.012 0.000 0.208 77 G HA3 -0.098 3.869 3.960 0.012 0.000 0.208 77 G C 0.763 175.720 174.900 0.095 0.000 1.510 77 G CA 0.773 45.936 45.100 0.105 0.000 0.941 77 G HN 0.312 nan 8.290 nan 0.000 0.478 78 N N -0.897 117.857 118.700 0.091 0.000 2.142 78 N HA 0.208 4.956 4.740 0.012 0.000 0.233 78 N C -1.029 174.498 175.510 0.028 0.000 1.335 78 N CA -0.337 52.747 53.050 0.057 0.000 0.837 78 N CB 1.368 39.876 38.487 0.036 0.000 1.238 78 N HN 0.062 nan 8.380 nan 0.000 0.501 79 I N 1.978 122.575 120.570 0.045 0.000 2.328 79 I HA 0.225 4.402 4.170 0.012 0.000 0.287 79 I C 0.207 176.211 176.117 -0.189 0.000 1.012 79 I CA -0.335 60.897 61.300 -0.114 0.000 1.195 79 I CB 0.980 38.899 38.000 -0.134 0.000 1.350 79 I HN 0.036 nan 8.210 nan 0.000 0.464 80 Q N 5.739 125.424 119.800 -0.193 0.000 2.296 80 Q HA 0.203 4.551 4.340 0.012 0.000 0.262 80 Q C -1.682 174.168 176.000 -0.250 0.000 0.981 80 Q CA 0.333 56.084 55.803 -0.086 0.000 0.905 80 Q CB 0.437 29.150 28.738 -0.041 0.000 1.186 80 Q HN 0.329 nan 8.270 nan 0.000 0.399 81 Y N 4.235 124.585 120.300 0.084 0.000 2.345 81 Y HA 0.400 4.957 4.550 0.011 0.000 0.331 81 Y C -0.930 175.001 175.900 0.051 0.000 0.959 81 Y CA -0.876 57.212 58.100 -0.020 0.000 1.204 81 Y CB 0.863 39.285 38.460 -0.064 0.000 1.135 81 Y HN 0.444 nan 8.280 nan 0.000 0.477 82 L N 4.708 125.990 121.223 0.099 0.000 2.265 82 L HA 0.410 4.758 4.340 0.012 0.000 0.289 82 L C -0.842 176.061 176.870 0.056 0.000 1.033 82 L CA -0.252 54.732 54.840 0.240 0.000 0.814 82 L CB 0.074 42.285 42.059 0.253 0.000 1.203 82 L HN 0.402 nan 8.230 nan 0.000 0.423 83 F N 4.708 124.686 119.950 0.046 0.000 2.424 83 F HA 0.549 5.084 4.527 0.013 0.000 0.356 83 F C 0.158 175.944 175.800 -0.023 0.000 1.110 83 F CA -0.153 57.802 58.000 -0.075 0.000 1.161 83 F CB 0.571 39.442 39.000 -0.215 0.000 1.115 83 F HN 0.218 nan 8.300 nan 0.000 0.507 84 L N 1.743 123.065 121.223 0.166 0.000 2.350 84 L HA 0.390 4.737 4.340 0.012 0.000 0.260 84 L C -0.094 176.902 176.870 0.210 0.000 1.015 84 L CA -1.188 53.753 54.840 0.167 0.000 0.821 84 L CB 2.005 44.167 42.059 0.171 0.000 1.370 84 L HN 0.470 nan 8.230 nan 0.000 0.416 85 E N 0.934 121.226 120.200 0.154 0.000 2.502 85 E HA -0.109 4.248 4.350 0.012 0.000 0.261 85 E C -1.482 175.272 176.600 0.256 0.000 0.974 85 E CA -0.006 56.542 56.400 0.247 0.000 0.936 85 E CB 0.534 30.304 29.700 0.116 0.000 0.926 85 E HN 0.373 nan 8.360 nan 0.000 0.459 86 Y N 4.864 125.255 120.300 0.153 0.000 2.336 86 Y HA 0.259 4.816 4.550 0.011 0.000 0.335 86 Y C -0.902 175.058 175.900 0.100 0.000 1.046 86 Y CA -1.348 56.818 58.100 0.109 0.000 1.198 86 Y CB 0.677 39.202 38.460 0.108 0.000 1.182 86 Y HN 0.452 nan 8.280 nan 0.000 0.502 87 C N 6.266 125.350 119.300 -0.359 0.000 2.317 87 C HA 0.178 4.646 4.460 0.012 0.000 0.306 87 C C 1.507 176.127 174.990 -0.616 0.000 1.087 87 C CA -0.108 58.693 59.018 -0.361 0.000 1.529 87 C CB -1.064 26.602 27.740 -0.124 0.000 1.880 87 C HN 0.994 nan 8.230 nan 0.000 0.417 88 S N 1.376 116.559 115.700 -0.862 0.000 2.465 88 S HA -0.105 4.372 4.470 0.012 0.000 0.241 88 S C 1.740 176.222 174.600 -0.198 0.000 1.000 88 S CA 1.471 59.306 58.200 -0.609 0.000 0.964 88 S CB -0.228 62.789 63.200 -0.306 0.000 0.763 88 S HN 0.898 nan 8.310 nan 0.000 0.512 89 G N 0.870 109.581 108.800 -0.148 0.000 2.650 89 G HA2 0.435 4.402 3.960 0.012 0.000 0.214 89 G HA3 0.435 4.402 3.960 0.012 0.000 0.214 89 G C 0.917 175.795 174.900 -0.035 0.000 1.136 89 G CA 0.119 45.188 45.100 -0.051 0.000 0.789 89 G HN 1.237 nan 8.290 nan 0.000 0.536 90 G N -0.163 108.604 108.800 -0.055 0.000 2.741 90 G HA2 -0.192 3.775 3.960 0.012 0.000 0.222 90 G HA3 -0.192 3.775 3.960 0.012 0.000 0.222 90 G C -0.299 174.588 174.900 -0.021 0.000 1.364 90 G CA -0.345 44.745 45.100 -0.016 0.000 0.866 90 G HN 0.472 nan 8.290 nan 0.000 0.555 91 E N -0.343 119.860 120.200 0.004 0.000 2.383 91 E HA 0.279 4.636 4.350 0.012 0.000 0.264 91 E C 1.479 178.062 176.600 -0.029 0.000 1.050 91 E CA -0.229 56.172 56.400 0.002 0.000 0.896 91 E CB 1.219 30.954 29.700 0.059 0.000 0.982 91 E HN 0.566 nan 8.360 nan 0.000 0.424 92 L N 3.609 124.780 121.223 -0.086 0.000 2.093 92 L HA -0.149 4.198 4.340 0.012 0.000 0.208 92 L C 1.809 178.625 176.870 -0.090 0.000 1.085 92 L CA 1.522 56.242 54.840 -0.200 0.000 0.755 92 L CB -0.573 41.331 42.059 -0.257 0.000 0.904 92 L HN 0.689 nan 8.230 nan 0.000 0.435 93 F N 1.112 120.985 119.950 -0.128 0.000 2.045 93 F HA -0.334 4.200 4.527 0.012 0.000 0.297 93 F C 2.004 177.763 175.800 -0.068 0.000 1.114 93 F CA 2.347 60.297 58.000 -0.084 0.000 1.207 93 F CB -0.570 38.392 39.000 -0.064 0.000 0.964 93 F HN 0.223 nan 8.300 nan 0.000 0.486 94 D N -0.205 120.245 120.400 0.085 0.000 2.403 94 D HA -0.096 4.551 4.640 0.012 0.000 0.227 94 D C 1.870 178.120 176.300 -0.084 0.000 0.995 94 D CA 0.513 54.510 54.000 -0.006 0.000 0.928 94 D CB -0.175 40.674 40.800 0.081 0.000 0.887 94 D HN 0.310 nan 8.370 nan 0.000 0.529 95 R N -0.240 120.190 120.500 -0.118 0.000 2.308 95 R HA 0.233 4.580 4.340 0.012 0.000 0.202 95 R C 0.637 176.869 176.300 -0.112 0.000 0.898 95 R CA -0.157 55.890 56.100 -0.087 0.000 1.046 95 R CB 0.321 30.571 30.300 -0.085 0.000 1.026 95 R HN 0.211 nan 8.270 nan 0.000 0.512 96 I N 2.915 123.361 120.570 -0.207 0.000 2.294 96 I HA 0.039 4.217 4.170 0.012 0.000 0.295 96 I C 0.352 176.327 176.117 -0.236 0.000 1.098 96 I CA -0.583 60.583 61.300 -0.224 0.000 1.277 96 I CB 0.467 38.285 38.000 -0.303 0.000 1.434 96 I HN -0.174 nan 8.210 nan 0.000 0.498 97 E N 9.845 129.957 120.200 -0.147 0.000 2.238 97 E HA 0.119 4.476 4.350 0.012 0.000 0.264 97 E C -2.298 174.220 176.600 -0.137 0.000 1.136 97 E CA -1.815 54.511 56.400 -0.123 0.000 0.929 97 E CB 0.327 29.981 29.700 -0.077 0.000 1.010 97 E HN 0.215 nan 8.360 nan 0.000 0.440 98 P HA -0.096 nan 4.420 nan 0.000 0.259 98 P C -0.441 176.794 177.300 -0.108 0.000 1.155 98 P CA 0.875 63.894 63.100 -0.135 0.000 0.759 98 P CB 0.257 31.893 31.700 -0.106 0.000 0.753 99 D N 2.038 122.366 120.400 -0.119 0.000 3.076 99 D HA -0.175 4.472 4.640 0.012 0.000 0.218 99 D C 0.480 176.721 176.300 -0.099 0.000 1.156 99 D CA 0.984 54.918 54.000 -0.110 0.000 0.921 99 D CB -0.613 40.135 40.800 -0.087 0.000 1.113 99 D HN 0.199 nan 8.370 nan 0.000 0.418 100 I N -2.871 117.639 120.570 -0.099 0.000 3.990 100 I HA 0.414 4.592 4.170 0.012 0.000 0.275 100 I C 2.143 178.211 176.117 -0.081 0.000 1.157 100 I CA 1.320 62.572 61.300 -0.079 0.000 1.338 100 I CB -0.541 37.422 38.000 -0.062 0.000 1.588 100 I HN 0.295 nan 8.210 nan 0.000 0.441 101 G N 3.150 111.896 108.800 -0.091 0.000 2.826 101 G HA2 -0.159 3.808 3.960 0.012 0.000 0.233 101 G HA3 -0.159 3.808 3.960 0.012 0.000 0.233 101 G C -0.144 174.729 174.900 -0.044 0.000 1.296 101 G CA 0.214 45.266 45.100 -0.080 0.000 1.001 101 G HN 0.472 nan 8.290 nan 0.000 0.576 102 M N -2.163 117.432 119.600 -0.008 0.000 2.732 102 M HA 0.646 5.133 4.480 0.012 0.000 0.272 102 M C -3.305 173.017 176.300 0.037 0.000 1.203 102 M CA -1.659 53.658 55.300 0.028 0.000 0.841 102 M CB 1.318 33.966 32.600 0.081 0.000 1.685 102 M HN 0.340 nan 8.290 nan 0.000 0.492 103 P HA -0.001 nan 4.420 nan 0.000 0.260 103 P C 0.071 177.402 177.300 0.053 0.000 1.172 103 P CA 0.421 63.541 63.100 0.033 0.000 0.760 103 P CB 0.491 32.203 31.700 0.020 0.000 0.773 104 E N 5.500 125.740 120.200 0.066 0.000 2.171 104 E HA -0.211 4.146 4.350 0.012 0.000 0.197 104 E C -0.874 175.804 176.600 0.130 0.000 0.997 104 E CA 1.529 58.005 56.400 0.126 0.000 0.810 104 E CB -0.962 28.831 29.700 0.155 0.000 0.738 104 E HN 0.396 nan 8.360 nan 0.000 0.467 105 P HA -0.100 nan 4.420 nan 0.000 0.218 105 P C 0.520 177.770 177.300 -0.082 0.000 1.149 105 P CA 1.314 64.399 63.100 -0.024 0.000 0.817 105 P CB 0.053 31.733 31.700 -0.033 0.000 0.785 106 D N -0.717 119.644 120.400 -0.066 0.000 2.149 106 D HA -0.042 4.605 4.640 0.012 0.000 0.201 106 D C 1.952 178.186 176.300 -0.110 0.000 0.972 106 D CA 1.213 55.106 54.000 -0.179 0.000 0.835 106 D CB -0.596 40.169 40.800 -0.058 0.000 0.966 106 D HN 0.057 nan 8.370 nan 0.000 0.476 107 A N 0.757 123.650 122.820 0.122 0.000 2.014 107 A HA -0.168 4.159 4.320 0.012 0.000 0.218 107 A C 2.092 179.823 177.584 0.246 0.000 1.163 107 A CA 1.107 53.306 52.037 0.270 0.000 0.652 107 A CB -0.455 18.675 19.000 0.216 0.000 0.808 107 A HN 0.171 nan 8.150 nan 0.000 0.449 108 Q N -0.438 119.416 119.800 0.090 0.000 2.123 108 Q HA -0.151 4.196 4.340 0.012 0.000 0.199 108 Q C 2.312 178.010 176.000 -0.504 0.000 0.966 108 Q CA 1.352 57.002 55.803 -0.254 0.000 0.845 108 Q CB -0.109 28.295 28.738 -0.557 0.000 0.907 108 Q HN 0.699 nan 8.270 nan 0.000 0.439 109 R N -0.630 119.688 120.500 -0.303 0.000 2.066 109 R HA -0.126 4.221 4.340 0.012 0.000 0.232 109 R C 1.979 178.216 176.300 -0.106 0.000 1.131 109 R CA 1.453 57.413 56.100 -0.234 0.000 0.955 109 R CB -0.212 29.888 30.300 -0.333 0.000 0.851 109 R HN 0.202 nan 8.270 nan 0.000 0.432 110 F N -0.094 119.872 119.950 0.027 0.000 2.171 110 F HA -0.142 4.392 4.527 0.011 0.000 0.300 110 F C 2.037 177.905 175.800 0.114 0.000 1.090 110 F CA 0.916 58.958 58.000 0.070 0.000 1.293 110 F CB -0.806 38.241 39.000 0.077 0.000 1.013 110 F HN 0.044 nan 8.300 nan 0.000 0.486 111 F N 0.256 120.301 119.950 0.159 0.000 2.171 111 F HA -0.207 4.328 4.527 0.013 0.000 0.300 111 F C 2.722 178.651 175.800 0.215 0.000 1.090 111 F CA 1.656 59.756 58.000 0.167 0.000 1.293 111 F CB -0.548 38.582 39.000 0.216 0.000 1.013 111 F HN -0.024 nan 8.300 nan 0.000 0.486 112 H N 0.011 119.181 119.070 0.167 0.000 2.321 112 H HA -0.130 4.433 4.556 0.012 0.000 0.300 112 H C 2.238 177.602 175.328 0.059 0.000 1.087 112 H CA 1.862 57.946 56.048 0.059 0.000 1.319 112 H CB -0.840 28.860 29.762 -0.102 0.000 1.379 112 H HN 0.407 nan 8.280 nan 0.000 0.501 113 Q N -0.181 119.742 119.800 0.205 0.000 2.084 113 Q HA -0.111 4.236 4.340 0.012 0.000 0.202 113 Q C 2.406 178.466 176.000 0.100 0.000 0.978 113 Q CA 1.058 56.956 55.803 0.158 0.000 0.844 113 Q CB -0.123 28.725 28.738 0.182 0.000 0.898 113 Q HN 0.185 nan 8.270 nan 0.000 0.426 114 L N 0.017 121.274 121.223 0.057 0.000 2.017 114 L HA -0.169 4.178 4.340 0.012 0.000 0.208 114 L C 1.997 178.805 176.870 -0.102 0.000 1.073 114 L CA 1.777 56.598 54.840 -0.031 0.000 0.745 114 L CB -0.388 41.638 42.059 -0.056 0.000 0.894 114 L HN 0.232 nan 8.230 nan 0.000 0.432 115 M N -0.501 119.003 119.600 -0.160 0.000 2.175 115 M HA -0.084 4.403 4.480 0.012 0.000 0.264 115 M C 2.399 178.669 176.300 -0.049 0.000 1.063 115 M CA 1.619 56.826 55.300 -0.155 0.000 1.119 115 M CB -1.657 30.849 32.600 -0.157 0.000 1.377 115 M HN 0.463 nan 8.290 nan 0.000 0.415 116 A N 0.195 123.031 122.820 0.027 0.000 1.902 116 A HA -0.011 4.316 4.320 0.012 0.000 0.217 116 A C 2.432 179.968 177.584 -0.080 0.000 1.181 116 A CA 1.972 54.036 52.037 0.045 0.000 0.623 116 A CB -1.402 17.682 19.000 0.140 0.000 0.818 116 A HN 0.500 nan 8.150 nan 0.000 0.443 117 G N -0.720 108.038 108.800 -0.070 0.000 2.402 117 G HA2 -0.067 3.900 3.960 0.012 0.000 0.216 117 G HA3 -0.067 3.900 3.960 0.012 0.000 0.216 117 G C 1.462 176.315 174.900 -0.078 0.000 1.162 117 G CA 1.233 46.261 45.100 -0.120 0.000 0.777 117 G HN 0.329 nan 8.290 nan 0.000 0.539 118 V N 0.456 120.296 119.914 -0.123 0.000 2.453 118 V HA -0.118 4.009 4.120 0.012 0.000 0.247 118 V C 2.966 178.872 176.094 -0.313 0.000 1.048 118 V CA 1.095 63.243 62.300 -0.253 0.000 1.049 118 V CB -0.148 31.501 31.823 -0.290 0.000 0.672 118 V HN 0.228 nan 8.190 nan 0.000 0.457 119 V N -0.461 119.361 119.914 -0.153 0.000 2.287 119 V HA -0.318 3.810 4.120 0.012 0.000 0.248 119 V C 2.256 178.330 176.094 -0.033 0.000 1.053 119 V CA 2.604 64.870 62.300 -0.057 0.000 1.027 119 V CB -0.799 31.026 31.823 0.004 0.000 0.646 119 V HN 0.665 nan 8.190 nan 0.000 0.447 120 Y N 0.642 120.837 120.300 -0.175 0.000 2.081 120 Y HA -0.286 4.270 4.550 0.010 0.000 0.280 120 Y C 2.225 178.095 175.900 -0.050 0.000 1.163 120 Y CA 1.896 59.893 58.100 -0.172 0.000 1.135 120 Y CB -0.528 37.630 38.460 -0.503 0.000 0.970 120 Y HN 0.146 nan 8.280 nan 0.000 0.498 121 L N -0.754 120.318 121.223 -0.252 0.000 1.989 121 L HA -0.310 4.037 4.340 0.012 0.000 0.211 121 L C 2.518 179.411 176.870 0.037 0.000 1.071 121 L CA 2.110 56.855 54.840 -0.158 0.000 0.749 121 L CB -0.972 41.142 42.059 0.092 0.000 0.890 121 L HN 0.391 nan 8.230 nan 0.000 0.431 122 H N -1.004 118.115 119.070 0.081 0.000 2.456 122 H HA -0.097 4.466 4.556 0.011 0.000 0.296 122 H C 2.269 177.648 175.328 0.086 0.000 1.079 122 H CA 0.371 56.567 56.048 0.246 0.000 1.322 122 H CB -0.071 29.838 29.762 0.245 0.000 1.388 122 H HN 0.429 nan 8.280 nan 0.000 0.538 123 G N 1.568 110.413 108.800 0.075 0.000 2.422 123 G HA2 -0.197 3.771 3.960 0.012 0.000 0.218 123 G HA3 -0.197 3.771 3.960 0.012 0.000 0.218 123 G C 1.379 176.219 174.900 -0.099 0.000 1.146 123 G CA 0.929 46.022 45.100 -0.011 0.000 0.769 123 G HN 0.548 nan 8.290 nan 0.000 0.547 124 I N -2.852 117.589 120.570 -0.215 0.000 3.805 124 I HA 0.561 4.738 4.170 0.012 0.000 0.337 124 I C 1.185 177.168 176.117 -0.224 0.000 1.539 124 I CA -0.007 61.162 61.300 -0.219 0.000 1.176 124 I CB -0.050 37.762 38.000 -0.313 0.000 1.248 124 I HN 0.125 nan 8.210 nan 0.000 0.437 125 G N 2.262 110.882 108.800 -0.300 0.000 2.203 125 G HA2 -0.269 3.698 3.960 0.012 0.000 0.263 125 G HA3 -0.269 3.698 3.960 0.012 0.000 0.263 125 G C -0.032 174.593 174.900 -0.458 0.000 1.012 125 G CA 0.474 45.161 45.100 -0.688 0.000 0.749 125 G HN 0.592 nan 8.290 nan 0.000 0.512 126 I N 0.310 120.866 120.570 -0.025 0.000 2.404 126 I HA 0.495 4.673 4.170 0.012 0.000 0.293 126 I C 0.251 176.673 176.117 0.509 0.000 0.992 126 I CA -0.616 60.797 61.300 0.188 0.000 1.149 126 I CB 2.237 40.286 38.000 0.083 0.000 1.315 126 I HN 0.088 nan 8.210 nan 0.000 0.446 127 T N 3.912 118.757 114.554 0.485 0.000 2.807 127 T HA 0.225 4.582 4.350 0.012 0.000 0.279 127 T C 0.826 175.706 174.700 0.300 0.000 0.993 127 T CA -0.305 62.047 62.100 0.420 0.000 0.970 127 T CB 0.830 69.833 68.868 0.226 0.000 0.950 127 T HN 0.608 nan 8.240 nan 0.000 0.441 128 H N 4.709 123.894 119.070 0.191 0.000 2.326 128 H HA 0.054 4.617 4.556 0.012 0.000 0.301 128 H C 1.141 176.472 175.328 0.006 0.000 1.081 128 H CA 1.958 58.033 56.048 0.044 0.000 1.334 128 H CB 0.217 29.935 29.762 -0.074 0.000 1.385 128 H HN 0.783 nan 8.280 nan 0.000 0.504 129 R N -0.266 120.321 120.500 0.145 0.000 3.954 129 R HA -0.190 4.158 4.340 0.012 0.000 0.422 129 R C -0.664 175.674 176.300 0.064 0.000 1.091 129 R CA 1.088 57.235 56.100 0.078 0.000 1.168 129 R CB -1.749 28.568 30.300 0.029 0.000 1.752 129 R HN 0.403 nan 8.270 nan 0.000 0.547 130 D N 0.114 120.624 120.400 0.183 0.000 3.671 130 D HA 0.233 4.880 4.640 0.012 0.000 0.291 130 D C -0.615 175.770 176.300 0.142 0.000 1.373 130 D CA -0.268 53.801 54.000 0.114 0.000 0.753 130 D CB 0.291 41.079 40.800 -0.020 0.000 1.338 130 D HN 0.175 nan 8.370 nan 0.000 0.690 131 I N 2.378 122.971 120.570 0.039 0.000 2.396 131 I HA 0.266 4.443 4.170 0.012 0.000 0.289 131 I C 0.395 176.332 176.117 -0.300 0.000 1.056 131 I CA 0.247 61.423 61.300 -0.206 0.000 1.365 131 I CB 0.461 38.375 38.000 -0.143 0.000 1.407 131 I HN 0.107 nan 8.210 nan 0.000 0.509 132 K N 5.243 125.405 120.400 -0.396 0.000 2.579 132 K HA 0.472 4.799 4.320 0.012 0.000 0.284 132 K C -2.853 173.569 176.600 -0.295 0.000 0.990 132 K CA -1.566 54.360 56.287 -0.601 0.000 0.880 132 K CB 1.219 33.116 32.500 -1.006 0.000 1.488 132 K HN -0.091 nan 8.250 nan 0.000 0.425 133 P HA -0.166 nan 4.420 nan 0.000 0.218 133 P C 0.189 177.487 177.300 -0.004 0.000 1.148 133 P CA 1.371 64.469 63.100 -0.004 0.000 0.822 133 P CB 0.144 31.953 31.700 0.182 0.000 0.784 134 E N -1.364 118.784 120.200 -0.086 0.000 2.347 134 E HA -0.062 4.295 4.350 0.012 0.000 0.196 134 E C 1.273 177.802 176.600 -0.119 0.000 1.008 134 E CA 0.777 57.094 56.400 -0.139 0.000 0.852 134 E CB -0.636 28.909 29.700 -0.259 0.000 0.783 134 E HN 0.416 nan 8.360 nan 0.000 0.505 135 N N -0.517 118.096 118.700 -0.146 0.000 2.254 135 N HA 0.150 4.897 4.740 0.012 0.000 0.190 135 N C -0.584 174.838 175.510 -0.147 0.000 1.107 135 N CA -0.148 52.817 53.050 -0.142 0.000 0.869 135 N CB 0.595 38.978 38.487 -0.173 0.000 0.983 135 N HN 0.004 nan 8.380 nan 0.000 0.487 136 L N 2.090 123.231 121.223 -0.138 0.000 2.272 136 L HA 0.473 4.820 4.340 0.012 0.000 0.289 136 L C -0.638 176.176 176.870 -0.093 0.000 1.032 136 L CA -0.456 54.310 54.840 -0.123 0.000 0.810 136 L CB 1.374 43.352 42.059 -0.136 0.000 1.205 136 L HN -0.094 nan 8.230 nan 0.000 0.422 137 L N 4.002 125.188 121.223 -0.061 0.000 2.313 137 L HA 0.621 4.968 4.340 0.012 0.000 0.268 137 L C -0.547 176.298 176.870 -0.042 0.000 1.010 137 L CA -0.828 53.982 54.840 -0.049 0.000 0.814 137 L CB 1.850 43.896 42.059 -0.022 0.000 1.304 137 L HN 0.418 nan 8.230 nan 0.000 0.441 138 L N 1.356 122.553 121.223 -0.044 0.000 2.313 138 L HA 0.385 4.732 4.340 0.012 0.000 0.283 138 L C -0.605 176.250 176.870 -0.025 0.000 1.013 138 L CA -0.897 53.941 54.840 -0.005 0.000 0.816 138 L CB 1.523 43.587 42.059 0.009 0.000 1.236 138 L HN 0.632 nan 8.230 nan 0.000 0.419 139 D N 2.397 122.796 120.400 -0.002 0.000 2.447 139 D HA 0.009 4.656 4.640 0.012 0.000 0.265 139 D C 0.979 177.262 176.300 -0.030 0.000 1.250 139 D CA -0.478 53.501 54.000 -0.034 0.000 1.046 139 D CB 0.665 41.465 40.800 0.000 0.000 1.095 139 D HN 0.555 nan 8.370 nan 0.000 0.555 140 E N 0.348 120.525 120.200 -0.038 0.000 2.233 140 E HA -0.271 4.086 4.350 0.012 0.000 0.199 140 E C 1.313 177.920 176.600 0.012 0.000 1.004 140 E CA 1.140 57.532 56.400 -0.014 0.000 0.819 140 E CB -0.531 29.173 29.700 0.007 0.000 0.738 140 E HN 0.496 nan 8.360 nan 0.000 0.478 141 R N 0.714 121.227 120.500 0.020 0.000 2.388 141 R HA 0.058 4.405 4.340 0.012 0.000 0.247 141 R C -0.222 176.105 176.300 0.045 0.000 0.931 141 R CA 0.187 56.303 56.100 0.027 0.000 1.082 141 R CB 0.178 30.491 30.300 0.023 0.000 1.135 141 R HN -0.042 nan 8.270 nan 0.000 0.525 142 D N 0.574 121.011 120.400 0.061 0.000 2.945 142 D HA -0.168 4.479 4.640 0.012 0.000 0.225 142 D C -0.964 175.450 176.300 0.191 0.000 1.158 142 D CA 0.958 55.032 54.000 0.123 0.000 0.805 142 D CB -0.900 39.976 40.800 0.126 0.000 1.098 142 D HN 0.287 nan 8.370 nan 0.000 0.426 143 N N 0.541 119.320 118.700 0.132 0.000 2.443 143 N HA 0.388 5.135 4.740 0.012 0.000 0.295 143 N C 0.275 175.877 175.510 0.154 0.000 1.076 143 N CA -0.506 52.634 53.050 0.150 0.000 0.919 143 N CB 1.534 40.070 38.487 0.083 0.000 1.176 143 N HN 0.212 nan 8.380 nan 0.000 0.487 144 L N 1.563 122.908 121.223 0.204 0.000 2.410 144 L HA 0.192 4.540 4.340 0.012 0.000 0.273 144 L C -0.317 176.607 176.870 0.090 0.000 1.152 144 L CA 0.217 55.137 54.840 0.133 0.000 0.855 144 L CB 0.232 42.393 42.059 0.169 0.000 1.129 144 L HN 0.354 nan 8.230 nan 0.000 0.463 145 K N 5.805 126.238 120.400 0.054 0.000 2.471 145 K HA 0.478 4.805 4.320 0.012 0.000 0.252 145 K C -1.072 175.554 176.600 0.044 0.000 0.938 145 K CA -0.472 55.855 56.287 0.066 0.000 0.796 145 K CB 2.100 34.639 32.500 0.064 0.000 1.161 145 K HN 0.501 nan 8.250 nan 0.000 0.425 146 I N 2.855 123.464 120.570 0.065 0.000 2.471 146 I HA 0.059 4.236 4.170 0.012 0.000 0.286 146 I C 0.506 176.684 176.117 0.102 0.000 1.079 146 I CA 0.285 61.585 61.300 0.000 0.000 1.398 146 I CB 0.895 38.889 38.000 -0.010 0.000 1.403 146 I HN 0.661 nan 8.210 nan 0.000 0.530 147 S N 4.551 120.238 115.700 -0.020 0.000 2.709 147 S HA 0.474 4.951 4.470 0.012 0.000 0.302 147 S C -0.616 173.942 174.600 -0.070 0.000 1.127 147 S CA -0.714 57.530 58.200 0.074 0.000 0.905 147 S CB 2.064 65.306 63.200 0.069 0.000 1.151 147 S HN 0.748 nan 8.310 nan 0.000 0.510 148 D N -0.120 120.287 120.400 0.011 0.000 4.621 148 D HA -0.156 4.491 4.640 0.012 0.000 0.241 148 D C -1.134 174.931 176.300 -0.391 0.000 1.065 148 D CA 0.421 54.368 54.000 -0.087 0.000 1.247 148 D CB -1.073 39.657 40.800 -0.116 0.000 0.793 148 D HN 0.535 nan 8.370 nan 0.000 0.391 149 F N 0.996 120.863 119.950 -0.137 0.000 2.837 149 F HA 0.366 4.902 4.527 0.015 0.000 0.298 149 F C 2.111 177.774 175.800 -0.229 0.000 1.161 149 F CA 0.045 57.898 58.000 -0.245 0.000 1.353 149 F CB 0.778 39.691 39.000 -0.146 0.000 0.951 149 F HN 0.356 nan 8.300 nan 0.000 0.508 150 G N -0.052 108.665 108.800 -0.139 0.000 2.509 150 G HA2 -0.108 3.859 3.960 0.012 0.000 0.218 150 G HA3 -0.108 3.859 3.960 0.012 0.000 0.218 150 G C 1.306 176.122 174.900 -0.141 0.000 1.124 150 G CA 0.627 45.641 45.100 -0.143 0.000 0.776 150 G HN 0.431 nan 8.290 nan 0.000 0.547 151 L N 0.003 121.117 121.223 -0.182 0.000 2.858 151 L HA 0.419 4.766 4.340 0.012 0.000 0.251 151 L C 1.476 178.277 176.870 -0.116 0.000 1.149 151 L CA -0.472 54.284 54.840 -0.139 0.000 0.955 151 L CB 0.377 42.351 42.059 -0.142 0.000 1.289 151 L HN 0.171 nan 8.230 nan 0.000 0.542 152 A N 0.067 122.813 122.820 -0.124 0.000 2.386 152 A HA 0.521 4.848 4.320 0.012 0.000 0.246 152 A C 0.198 177.794 177.584 0.021 0.000 1.089 152 A CA 0.424 52.446 52.037 -0.025 0.000 0.790 152 A CB 0.728 19.800 19.000 0.120 0.000 1.042 152 A HN 0.109 nan 8.150 nan 0.000 0.497 153 T N -0.869 113.726 114.554 0.068 0.000 2.830 153 T HA 0.415 4.772 4.350 0.012 0.000 0.322 153 T C -1.475 173.270 174.700 0.076 0.000 1.501 153 T CA -0.423 61.704 62.100 0.044 0.000 1.036 153 T CB 0.963 69.851 68.868 0.033 0.000 1.379 153 T HN 0.769 nan 8.240 nan 0.000 0.493 154 V N 5.467 125.377 119.914 -0.006 0.000 2.389 154 V HA 0.314 4.441 4.120 0.012 0.000 0.264 154 V C 0.864 176.941 176.094 -0.028 0.000 1.049 154 V CA -0.120 62.134 62.300 -0.077 0.000 0.932 154 V CB -0.069 31.635 31.823 -0.198 0.000 1.011 154 V HN 0.826 nan 8.190 nan 0.000 0.475 155 F N 3.581 123.510 119.950 -0.035 0.000 2.731 155 F HA 0.486 5.021 4.527 0.014 0.000 0.298 155 F C 0.703 176.491 175.800 -0.019 0.000 1.106 155 F CA -0.421 57.556 58.000 -0.038 0.000 1.329 155 F CB 0.177 39.153 39.000 -0.040 0.000 1.100 155 F HN 0.371 nan 8.300 nan 0.000 0.592 156 R N 0.208 120.316 120.500 -0.653 0.000 2.584 156 R HA 0.461 4.808 4.340 0.012 0.000 0.276 156 R C -2.534 173.679 176.300 -0.146 0.000 1.046 156 R CA -0.638 55.236 56.100 -0.377 0.000 0.906 156 R CB 1.768 31.753 30.300 -0.526 0.000 1.215 156 R HN 0.158 nan 8.270 nan 0.000 0.449 157 Y N 3.466 123.657 120.300 -0.182 0.000 2.521 157 Y HA 0.220 4.774 4.550 0.008 0.000 0.328 157 Y C -1.031 174.819 175.900 -0.084 0.000 1.151 157 Y CA -1.169 56.852 58.100 -0.132 0.000 1.054 157 Y CB 1.557 39.947 38.460 -0.116 0.000 1.338 157 Y HN 0.923 nan 8.280 nan 0.000 0.453 158 N N 3.452 121.935 118.700 -0.362 0.000 2.747 158 N HA -0.264 4.483 4.740 0.012 0.000 0.249 158 N C -0.148 175.274 175.510 -0.147 0.000 1.107 158 N CA 1.429 54.278 53.050 -0.335 0.000 0.707 158 N CB -1.359 36.904 38.487 -0.372 0.000 1.054 158 N HN 0.800 nan 8.380 nan 0.000 0.555 159 N N -1.031 117.615 118.700 -0.091 0.000 2.747 159 N HA -0.213 4.534 4.740 0.012 0.000 0.249 159 N C -1.274 174.222 175.510 -0.024 0.000 1.107 159 N CA 1.062 54.086 53.050 -0.044 0.000 0.707 159 N CB -0.203 38.260 38.487 -0.040 0.000 1.054 159 N HN 0.349 nan 8.380 nan 0.000 0.555 160 R N 0.666 121.154 120.500 -0.021 0.000 2.575 160 R HA 0.348 4.695 4.340 0.012 0.000 0.293 160 R C -0.397 175.913 176.300 0.017 0.000 0.983 160 R CA -0.575 55.525 56.100 0.001 0.000 0.887 160 R CB 1.447 31.741 30.300 -0.009 0.000 1.184 160 R HN 0.429 nan 8.270 nan 0.000 0.445 161 E N 2.275 122.502 120.200 0.044 0.000 2.242 161 E HA 0.347 4.705 4.350 0.012 0.000 0.275 161 E C -0.765 175.860 176.600 0.041 0.000 1.002 161 E CA -0.629 55.823 56.400 0.086 0.000 0.841 161 E CB 1.650 31.451 29.700 0.167 0.000 1.109 161 E HN 0.310 nan 8.360 nan 0.000 0.394 162 R N 4.949 125.486 120.500 0.061 0.000 2.494 162 R HA 0.355 4.702 4.340 0.012 0.000 0.305 162 R C -0.872 175.387 176.300 -0.069 0.000 0.959 162 R CA -0.632 55.462 56.100 -0.011 0.000 0.864 162 R CB 0.848 31.150 30.300 0.002 0.000 1.159 162 R HN 0.574 nan 8.270 nan 0.000 0.446 163 L N 4.312 125.426 121.223 -0.181 0.000 2.395 163 L HA 0.290 4.638 4.340 0.012 0.000 0.269 163 L C -0.276 176.396 176.870 -0.331 0.000 1.133 163 L CA -0.757 53.899 54.840 -0.308 0.000 0.812 163 L CB 0.886 42.736 42.059 -0.348 0.000 1.125 163 L HN 0.467 nan 8.230 nan 0.000 0.452 164 L N 1.786 122.685 121.223 -0.539 0.000 2.376 164 L HA 0.384 4.731 4.340 0.012 0.000 0.267 164 L C 0.381 176.578 176.870 -1.122 0.000 1.035 164 L CA 0.097 54.539 54.840 -0.664 0.000 0.800 164 L CB 1.091 42.861 42.059 -0.483 0.000 1.290 164 L HN 0.775 nan 8.230 nan 0.000 0.462 165 N N -2.049 116.224 118.700 -0.711 0.000 1.850 165 N HA 0.011 4.758 4.740 0.012 0.000 0.230 165 N C -0.184 175.321 175.510 -0.009 0.000 1.419 165 N CA -0.396 52.408 53.050 -0.410 0.000 0.762 165 N CB 0.001 38.353 38.487 -0.225 0.000 1.047 165 N HN 0.379 nan 8.380 nan 0.000 0.503 166 K N 1.596 122.004 120.400 0.012 0.000 2.383 166 K HA 0.185 4.512 4.320 0.012 0.000 0.286 166 K C -0.421 176.280 176.600 0.170 0.000 1.051 166 K CA -0.206 56.129 56.287 0.079 0.000 0.974 166 K CB 0.378 32.898 32.500 0.033 0.000 0.968 166 K HN 0.174 nan 8.250 nan 0.000 0.475 167 M N 6.254 125.916 119.600 0.103 0.000 2.264 167 M HA 0.134 4.621 4.480 0.012 0.000 0.340 167 M C -0.334 175.984 176.300 0.029 0.000 1.420 167 M CA -0.634 54.702 55.300 0.061 0.000 1.254 167 M CB -0.318 32.297 32.600 0.026 0.000 1.575 167 M HN 0.692 nan 8.290 nan 0.000 0.452 168 C N 0.715 120.031 119.300 0.025 0.000 3.236 168 C HA 1.058 5.525 4.460 0.012 0.000 0.312 168 C C 0.396 175.386 174.990 -0.000 0.000 1.374 168 C CA 0.146 59.169 59.018 0.007 0.000 1.455 168 C CB 1.205 28.949 27.740 0.007 0.000 1.834 168 C HN 1.125 nan 8.230 nan 0.000 0.460 169 G N 0.868 109.665 108.800 -0.005 0.000 2.342 169 G HA2 0.334 4.301 3.960 0.012 0.000 0.220 169 G HA3 0.334 4.301 3.960 0.012 0.000 0.220 169 G C -0.739 174.174 174.900 0.022 0.000 1.243 169 G CA -0.073 45.031 45.100 0.007 0.000 1.083 169 G HN 1.458 nan 8.290 nan 0.000 0.500 170 T N 2.019 116.615 114.554 0.070 0.000 2.864 170 T HA 0.511 4.868 4.350 0.012 0.000 0.310 170 T C 1.881 176.687 174.700 0.177 0.000 1.040 170 T CA -0.154 62.016 62.100 0.116 0.000 0.977 170 T CB 1.183 70.136 68.868 0.141 0.000 0.976 170 T HN 0.645 nan 8.240 nan 0.000 0.459 171 L N 3.190 124.470 121.223 0.095 0.000 2.143 171 L HA -0.237 4.110 4.340 0.012 0.000 0.231 171 L C -0.645 176.286 176.870 0.103 0.000 1.106 171 L CA 2.202 57.083 54.840 0.068 0.000 0.827 171 L CB -1.407 40.675 42.059 0.039 0.000 0.915 171 L HN 0.454 nan 8.230 nan 0.000 0.448 172 P HA -0.171 nan 4.420 nan 0.000 0.219 172 P C 0.782 177.995 177.300 -0.144 0.000 1.146 172 P CA 1.534 64.599 63.100 -0.058 0.000 0.808 172 P CB -0.011 31.555 31.700 -0.224 0.000 0.779 173 Y N -2.770 117.614 120.300 0.141 0.000 2.449 173 Y HA 0.187 4.745 4.550 0.012 0.000 0.254 173 Y C 1.155 177.219 175.900 0.273 0.000 1.140 173 Y CA -0.379 57.848 58.100 0.211 0.000 1.272 173 Y CB -0.301 38.229 38.460 0.116 0.000 1.114 173 Y HN -0.284 nan 8.280 nan 0.000 0.525 174 V N 1.369 121.422 119.914 0.232 0.000 2.686 174 V HA 0.497 4.624 4.120 0.012 0.000 0.295 174 V C 0.488 176.342 176.094 -0.399 0.000 1.055 174 V CA -0.884 61.406 62.300 -0.017 0.000 1.050 174 V CB 0.765 32.541 31.823 -0.078 0.000 0.984 174 V HN 0.274 nan 8.190 nan 0.000 0.482 175 A N 8.277 130.663 122.820 -0.722 0.000 2.386 175 A HA 0.464 4.792 4.320 0.012 0.000 0.248 175 A C -1.059 175.939 177.584 -0.977 0.000 1.082 175 A CA -0.894 50.299 52.037 -1.406 0.000 0.789 175 A CB 0.027 18.517 19.000 -0.850 0.000 1.025 175 A HN 0.737 nan 8.150 nan 0.000 0.490 176 P HA -0.239 nan 4.420 nan 0.000 0.215 176 P C 1.042 178.087 177.300 -0.424 0.000 1.153 176 P CA 1.701 64.426 63.100 -0.625 0.000 0.853 176 P CB -0.039 31.364 31.700 -0.495 0.000 0.788 177 E N 0.428 120.373 120.200 -0.424 0.000 2.219 177 E HA -0.175 4.182 4.350 0.012 0.000 0.198 177 E C 1.615 177.982 176.600 -0.390 0.000 0.998 177 E CA 1.089 57.293 56.400 -0.328 0.000 0.818 177 E CB -1.265 28.251 29.700 -0.306 0.000 0.741 177 E HN 0.250 nan 8.360 nan 0.000 0.477 178 L N 0.157 121.053 121.223 -0.545 0.000 2.650 178 L HA -0.001 4.346 4.340 0.012 0.000 0.235 178 L C 1.392 178.145 176.870 -0.196 0.000 1.149 178 L CA 0.610 55.195 54.840 -0.425 0.000 0.887 178 L CB -0.068 41.724 42.059 -0.444 0.000 1.021 178 L HN 0.067 nan 8.230 nan 0.000 0.441 179 L N -1.800 119.307 121.223 -0.194 0.000 2.966 179 L HA 0.211 4.558 4.340 0.012 0.000 0.262 179 L C 1.530 178.351 176.870 -0.083 0.000 1.165 179 L CA 0.436 55.198 54.840 -0.130 0.000 0.978 179 L CB 0.005 41.963 42.059 -0.168 0.000 1.337 179 L HN 0.133 nan 8.230 nan 0.000 0.563 180 K N -1.224 119.134 120.400 -0.070 0.000 2.603 180 K HA 0.254 4.581 4.320 0.012 0.000 0.216 180 K C 0.202 176.803 176.600 0.002 0.000 1.562 180 K CA -0.182 56.085 56.287 -0.033 0.000 1.012 180 K CB 1.017 33.492 32.500 -0.041 0.000 1.280 180 K HN -0.108 nan 8.250 nan 0.000 0.620 181 R N 1.011 121.527 120.500 0.026 0.000 2.407 181 R HA 0.298 4.645 4.340 0.012 0.000 0.303 181 R C 0.816 177.202 176.300 0.143 0.000 0.981 181 R CA -0.425 55.730 56.100 0.093 0.000 0.905 181 R CB 0.877 31.262 30.300 0.142 0.000 1.099 181 R HN -0.025 nan 8.270 nan 0.000 0.459 182 R N 1.314 121.867 120.500 0.087 0.000 2.119 182 R HA 0.104 4.451 4.340 0.012 0.000 0.222 182 R C -0.210 176.093 176.300 0.006 0.000 1.088 182 R CA 1.041 57.170 56.100 0.048 0.000 0.984 182 R CB -0.088 30.220 30.300 0.012 0.000 0.884 182 R HN 0.637 nan 8.270 nan 0.000 0.447 183 E N -0.788 119.422 120.200 0.016 0.000 2.416 183 E HA 0.565 4.922 4.350 0.012 0.000 0.273 183 E C -1.215 175.389 176.600 0.008 0.000 0.935 183 E CA -0.851 55.455 56.400 -0.156 0.000 0.784 183 E CB 2.459 32.082 29.700 -0.128 0.000 1.301 183 E HN -0.067 nan 8.360 nan 0.000 0.454 184 F N -2.021 117.907 119.950 -0.036 0.000 2.765 184 F HA 0.359 4.893 4.527 0.012 0.000 0.313 184 F C -1.404 174.375 175.800 -0.034 0.000 1.136 184 F CA -1.162 56.846 58.000 0.012 0.000 0.952 184 F CB 0.108 39.103 39.000 -0.008 0.000 1.268 184 F HN 0.317 nan 8.300 nan 0.000 0.441 185 H N 1.558 120.726 119.070 0.164 0.000 2.683 185 H HA 0.630 5.193 4.556 0.012 0.000 0.339 185 H C 0.898 176.237 175.328 0.019 0.000 1.081 185 H CA 0.518 56.579 56.048 0.022 0.000 1.432 185 H CB 1.700 31.448 29.762 -0.023 0.000 1.462 185 H HN 0.924 nan 8.280 nan 0.000 0.557 186 A N 3.166 125.903 122.820 -0.138 0.000 1.873 186 A HA -0.170 4.157 4.320 0.012 0.000 0.215 186 A C 2.023 179.357 177.584 -0.418 0.000 1.186 186 A CA 1.519 53.382 52.037 -0.291 0.000 0.616 186 A CB -0.368 18.264 19.000 -0.613 0.000 0.823 186 A HN 0.887 nan 8.150 nan 0.000 0.442 187 E N -0.385 119.389 120.200 -0.711 0.000 2.097 187 E HA -0.187 4.170 4.350 0.012 0.000 0.196 187 E C -0.621 175.891 176.600 -0.147 0.000 1.000 187 E CA 1.686 57.691 56.400 -0.658 0.000 0.804 187 E CB -0.983 28.379 29.700 -0.563 0.000 0.740 187 E HN 0.500 nan 8.360 nan 0.000 0.454 188 P HA -0.108 nan 4.420 nan 0.000 0.220 188 P C 1.293 178.658 177.300 0.109 0.000 1.148 188 P CA 0.816 63.952 63.100 0.060 0.000 0.803 188 P CB 0.138 31.868 31.700 0.049 0.000 0.782 189 V N 0.477 120.415 119.914 0.040 0.000 2.270 189 V HA -0.233 3.894 4.120 0.012 0.000 0.245 189 V C 1.972 178.165 176.094 0.165 0.000 1.043 189 V CA 2.135 64.459 62.300 0.040 0.000 1.014 189 V CB -1.214 30.580 31.823 -0.048 0.000 0.645 189 V HN 0.109 nan 8.190 nan 0.000 0.447 190 D N 0.190 120.696 120.400 0.177 0.000 2.144 190 D HA -0.132 4.515 4.640 0.012 0.000 0.199 190 D C 2.207 178.648 176.300 0.235 0.000 0.984 190 D CA 1.262 55.403 54.000 0.235 0.000 0.834 190 D CB -0.323 40.686 40.800 0.350 0.000 0.955 190 D HN 0.323 nan 8.370 nan 0.000 0.465 191 V N 1.144 121.208 119.914 0.250 0.000 2.287 191 V HA -0.215 3.912 4.120 0.012 0.000 0.248 191 V C 2.212 178.457 176.094 0.252 0.000 1.053 191 V CA 1.447 63.878 62.300 0.218 0.000 1.027 191 V CB -0.508 31.435 31.823 0.200 0.000 0.646 191 V HN 0.390 nan 8.190 nan 0.000 0.447 192 W N 1.695 123.060 121.300 0.108 0.000 2.333 192 W HA -0.285 4.381 4.660 0.011 0.000 0.316 192 W C 2.882 179.479 176.519 0.130 0.000 1.215 192 W CA 2.908 60.322 57.345 0.116 0.000 1.278 192 W CB -0.823 28.690 29.460 0.088 0.000 1.154 192 W HN 0.513 nan 8.180 nan 0.000 0.486 193 S N 0.571 116.558 115.700 0.478 0.000 2.374 193 S HA -0.284 4.193 4.470 0.012 0.000 0.227 193 S C 1.983 176.720 174.600 0.229 0.000 1.037 193 S CA 1.990 60.417 58.200 0.378 0.000 1.024 193 S CB -1.392 61.974 63.200 0.277 0.000 0.861 193 S HN 0.305 nan 8.310 nan 0.000 0.456 194 C N 1.775 121.181 119.300 0.176 0.000 2.435 194 C HA 0.185 4.652 4.460 0.012 0.000 0.279 194 C C 3.044 178.161 174.990 0.211 0.000 1.321 194 C CA 0.143 59.269 59.018 0.178 0.000 1.752 194 C CB -2.033 25.795 27.740 0.146 0.000 1.959 194 C HN 0.794 nan 8.230 nan 0.000 0.500 195 G N 0.822 109.680 108.800 0.096 0.000 2.422 195 G HA2 -0.110 3.858 3.960 0.012 0.000 0.218 195 G HA3 -0.110 3.858 3.960 0.012 0.000 0.218 195 G C 1.350 176.157 174.900 -0.156 0.000 1.140 195 G CA 0.629 45.699 45.100 -0.050 0.000 0.775 195 G HN 0.408 nan 8.290 nan 0.000 0.545 196 I N 0.934 121.419 120.570 -0.142 0.000 2.353 196 I HA -0.040 4.137 4.170 0.012 0.000 0.248 196 I C 2.862 178.946 176.117 -0.055 0.000 1.119 196 I CA 0.497 61.678 61.300 -0.198 0.000 1.417 196 I CB -1.013 36.889 38.000 -0.163 0.000 1.078 196 I HN 0.021 nan 8.210 nan 0.000 0.421 197 V N 0.974 120.955 119.914 0.113 0.000 2.407 197 V HA -0.229 3.898 4.120 0.012 0.000 0.248 197 V C 2.502 178.635 176.094 0.065 0.000 1.055 197 V CA 1.246 63.629 62.300 0.138 0.000 1.049 197 V CB -0.610 31.300 31.823 0.146 0.000 0.662 197 V HN 0.311 nan 8.190 nan 0.000 0.455 198 L N 0.010 121.263 121.223 0.051 0.000 2.109 198 L HA -0.091 4.256 4.340 0.012 0.000 0.207 198 L C 2.408 179.186 176.870 -0.154 0.000 1.086 198 L CA 2.300 57.109 54.840 -0.051 0.000 0.760 198 L CB -1.052 40.880 42.059 -0.213 0.000 0.910 198 L HN 0.328 nan 8.230 nan 0.000 0.437 199 T N 0.054 114.494 114.554 -0.189 0.000 2.708 199 T HA -0.150 4.207 4.350 0.012 0.000 0.266 199 T C 1.938 176.489 174.700 -0.248 0.000 1.037 199 T CA 1.403 63.354 62.100 -0.248 0.000 1.146 199 T CB -0.578 68.075 68.868 -0.358 0.000 0.865 199 T HN 0.512 nan 8.240 nan 0.000 0.435 200 A N 1.458 124.155 122.820 -0.205 0.000 1.908 200 A HA -0.078 4.249 4.320 0.012 0.000 0.218 200 A C 2.346 179.854 177.584 -0.127 0.000 1.181 200 A CA 1.606 53.544 52.037 -0.165 0.000 0.627 200 A CB -0.703 18.253 19.000 -0.074 0.000 0.818 200 A HN 0.463 nan 8.150 nan 0.000 0.445 201 M N -0.990 118.564 119.600 -0.078 0.000 2.229 201 M HA -0.015 4.472 4.480 0.012 0.000 0.264 201 M C 1.844 178.113 176.300 -0.052 0.000 1.063 201 M CA 1.140 56.417 55.300 -0.038 0.000 1.114 201 M CB -0.265 32.362 32.600 0.046 0.000 1.387 201 M HN 0.364 nan 8.290 nan 0.000 0.420 202 L N -1.298 119.865 121.223 -0.100 0.000 2.354 202 L HA 0.099 4.447 4.340 0.012 0.000 0.212 202 L C 2.092 178.887 176.870 -0.126 0.000 1.091 202 L CA 0.383 55.157 54.840 -0.109 0.000 0.828 202 L CB -0.219 41.741 42.059 -0.165 0.000 0.973 202 L HN 0.189 nan 8.230 nan 0.000 0.461 203 A N -0.962 121.756 122.820 -0.170 0.000 2.469 203 A HA 0.425 4.752 4.320 0.012 0.000 0.245 203 A C 1.508 178.979 177.584 -0.189 0.000 1.221 203 A CA 0.492 52.415 52.037 -0.191 0.000 0.946 203 A CB 0.212 19.046 19.000 -0.277 0.000 1.049 203 A HN 0.357 nan 8.150 nan 0.000 0.529 204 G N 0.604 109.298 108.800 -0.176 0.000 2.225 204 G HA2 -0.218 3.749 3.960 0.012 0.000 0.267 204 G HA3 -0.218 3.749 3.960 0.012 0.000 0.267 204 G C -0.158 174.626 174.900 -0.193 0.000 1.024 204 G CA 1.053 46.049 45.100 -0.174 0.000 0.784 204 G HN 1.415 nan 8.290 nan 0.000 0.507 205 E N -1.595 118.463 120.200 -0.236 0.000 2.396 205 E HA 0.607 4.964 4.350 0.012 0.000 0.280 205 E C -0.650 175.737 176.600 -0.356 0.000 1.065 205 E CA -1.366 54.881 56.400 -0.256 0.000 0.831 205 E CB 0.667 30.214 29.700 -0.255 0.000 1.272 205 E HN 0.184 nan 8.360 nan 0.000 0.443 206 L N 2.117 123.124 121.223 -0.360 0.000 2.375 206 L HA 0.357 4.704 4.340 0.012 0.000 0.271 206 L C -1.277 175.216 176.870 -0.629 0.000 1.107 206 L CA -1.824 52.709 54.840 -0.513 0.000 0.806 206 L CB 0.985 42.769 42.059 -0.458 0.000 1.146 206 L HN 0.644 nan 8.230 nan 0.000 0.447 207 P HA -0.048 nan 4.420 nan 0.000 0.221 207 P C -0.833 176.187 177.300 -0.466 0.000 1.155 207 P CA 0.967 63.467 63.100 -0.999 0.000 0.812 207 P CB 0.274 31.001 31.700 -1.622 0.000 0.801 208 W N -2.317 118.910 121.300 -0.122 0.000 3.059 208 W HA 0.413 5.080 4.660 0.011 0.000 0.329 208 W C 0.130 176.605 176.519 -0.074 0.000 1.246 208 W CA -0.794 56.526 57.345 -0.043 0.000 1.190 208 W CB -0.461 29.038 29.460 0.066 0.000 1.423 208 W HN -0.430 nan 8.180 nan 0.000 0.571 209 D N 0.516 121.063 120.400 0.245 0.000 2.183 209 D HA -0.089 4.558 4.640 0.012 0.000 0.203 209 D C 0.194 176.588 176.300 0.156 0.000 0.969 209 D CA 1.510 55.587 54.000 0.129 0.000 0.842 209 D CB 0.452 41.303 40.800 0.084 0.000 0.957 209 D HN 0.535 nan 8.370 nan 0.000 0.484 210 Q N -0.828 119.096 119.800 0.207 0.000 2.503 210 Q HA 0.265 4.612 4.340 0.012 0.000 0.268 210 Q C -3.061 172.785 176.000 -0.258 0.000 0.982 210 Q CA -1.544 54.291 55.803 0.054 0.000 0.907 210 Q CB 1.936 30.659 28.738 -0.026 0.000 1.467 210 Q HN -0.228 nan 8.270 nan 0.000 0.394 211 P HA 0.001 nan 4.420 nan 0.000 0.226 211 P C -0.735 175.910 177.300 -1.091 0.000 1.783 211 P CA 0.333 62.553 63.100 -1.467 0.000 0.980 211 P CB -0.123 30.951 31.700 -1.044 0.000 1.967 212 S N -0.727 114.617 115.700 -0.593 0.000 2.568 212 S HA 0.313 4.790 4.470 0.012 0.000 0.293 212 S C 0.614 175.295 174.600 0.135 0.000 1.089 212 S CA -0.573 57.532 58.200 -0.160 0.000 0.945 212 S CB 1.793 64.929 63.200 -0.107 0.000 1.077 212 S HN -0.125 nan 8.310 nan 0.000 0.485 213 D N 1.494 121.982 120.400 0.147 0.000 2.263 213 D HA -0.095 4.552 4.640 0.012 0.000 0.208 213 D C 2.024 178.375 176.300 0.084 0.000 0.971 213 D CA 1.734 55.812 54.000 0.131 0.000 0.867 213 D CB -0.018 40.819 40.800 0.061 0.000 0.929 213 D HN 0.662 nan 8.370 nan 0.000 0.492 214 S N -1.273 114.461 115.700 0.056 0.000 2.474 214 S HA -0.089 4.388 4.470 0.012 0.000 0.235 214 S C 1.120 175.754 174.600 0.057 0.000 0.997 214 S CA -0.247 57.978 58.200 0.041 0.000 0.949 214 S CB -0.506 62.706 63.200 0.020 0.000 0.766 214 S HN 0.304 nan 8.310 nan 0.000 0.517 215 C N 2.302 121.652 119.300 0.083 0.000 2.415 215 C HA 0.476 4.943 4.460 0.012 0.000 0.369 215 C C 1.794 176.869 174.990 0.142 0.000 1.279 215 C CA -0.464 58.620 59.018 0.110 0.000 1.886 215 C CB 0.702 28.508 27.740 0.110 0.000 2.468 215 C HN 0.691 nan 8.230 nan 0.000 0.553 216 Q N 2.785 122.660 119.800 0.124 0.000 2.049 216 Q HA -0.096 4.252 4.340 0.012 0.000 0.198 216 Q C 1.736 177.836 176.000 0.166 0.000 0.971 216 Q CA 2.147 58.020 55.803 0.116 0.000 0.833 216 Q CB -0.022 28.769 28.738 0.089 0.000 0.896 216 Q HN 0.855 nan 8.270 nan 0.000 0.434 217 E N -0.848 119.484 120.200 0.220 0.000 2.160 217 E HA -0.171 4.186 4.350 0.012 0.000 0.195 217 E C 1.460 178.349 176.600 0.481 0.000 0.991 217 E CA 1.097 57.688 56.400 0.318 0.000 0.810 217 E CB -0.411 29.485 29.700 0.327 0.000 0.742 217 E HN 0.479 nan 8.360 nan 0.000 0.466 218 Y N 0.694 121.118 120.300 0.206 0.000 2.206 218 Y HA -0.092 4.465 4.550 0.012 0.000 0.292 218 Y C 2.299 178.234 175.900 0.059 0.000 1.123 218 Y CA 1.395 59.471 58.100 -0.041 0.000 1.142 218 Y CB -0.460 37.775 38.460 -0.375 0.000 1.006 218 Y HN -0.071 nan 8.280 nan 0.000 0.518 219 S N 0.498 116.190 115.700 -0.013 0.000 2.387 219 S HA -0.211 4.266 4.470 0.012 0.000 0.230 219 S C 1.505 176.071 174.600 -0.056 0.000 1.035 219 S CA 1.617 59.756 58.200 -0.101 0.000 1.014 219 S CB -0.421 62.776 63.200 -0.006 0.000 0.836 219 S HN 0.541 nan 8.310 nan 0.000 0.466 220 D N 0.287 120.726 120.400 0.065 0.000 2.144 220 D HA -0.097 4.550 4.640 0.012 0.000 0.200 220 D C 1.455 177.823 176.300 0.112 0.000 0.978 220 D CA 0.573 54.624 54.000 0.086 0.000 0.833 220 D CB -0.356 40.523 40.800 0.132 0.000 0.961 220 D HN 0.573 nan 8.370 nan 0.000 0.470 221 W N 2.184 123.508 121.300 0.041 0.000 2.355 221 W HA -0.172 4.495 4.660 0.012 0.000 0.309 221 W C 1.178 177.618 176.519 -0.133 0.000 1.206 221 W CA 0.945 58.305 57.345 0.024 0.000 1.284 221 W CB -0.029 29.572 29.460 0.236 0.000 1.145 221 W HN -0.054 nan 8.180 nan 0.000 0.502 222 K N 0.464 120.681 120.400 -0.305 0.000 2.574 222 K HA -0.111 4.217 4.320 0.012 0.000 0.193 222 K C 0.978 177.398 176.600 -0.300 0.000 1.035 222 K CA 0.876 56.919 56.287 -0.408 0.000 0.982 222 K CB -0.142 32.134 32.500 -0.374 0.000 0.795 222 K HN 0.324 nan 8.250 nan 0.000 0.491 223 E N 0.437 120.504 120.200 -0.222 0.000 2.548 223 E HA 0.073 4.430 4.350 0.012 0.000 0.206 223 E C -0.559 175.954 176.600 -0.146 0.000 1.005 223 E CA -0.119 56.195 56.400 -0.144 0.000 0.951 223 E CB 0.426 30.087 29.700 -0.065 0.000 1.035 223 E HN 0.085 nan 8.360 nan 0.000 0.470 224 K N 0.647 120.886 120.400 -0.268 0.000 3.130 224 K HA -0.226 4.102 4.320 0.012 0.000 0.282 224 K C -0.353 176.189 176.600 -0.096 0.000 1.145 224 K CA 0.689 56.817 56.287 -0.265 0.000 0.831 224 K CB -1.136 31.223 32.500 -0.234 0.000 1.226 224 K HN 0.110 nan 8.250 nan 0.000 0.478 225 K N 1.398 121.747 120.400 -0.085 0.000 2.989 225 K HA -0.020 4.308 4.320 0.012 0.000 0.264 225 K C 1.275 177.726 176.600 -0.248 0.000 1.228 225 K CA 0.830 56.958 56.287 -0.266 0.000 1.186 225 K CB -0.280 31.984 32.500 -0.393 0.000 1.409 225 K HN 0.301 nan 8.250 nan 0.000 0.271 226 T N -2.655 111.903 114.554 0.006 0.000 3.163 226 T HA -0.125 4.232 4.350 0.012 0.000 0.260 226 T C 1.453 176.290 174.700 0.229 0.000 1.156 226 T CA 0.310 62.517 62.100 0.178 0.000 1.072 226 T CB -0.498 68.459 68.868 0.149 0.000 0.937 226 T HN 0.546 nan 8.240 nan 0.000 0.528 227 Y N -0.471 119.937 120.300 0.180 0.000 2.546 227 Y HA 0.582 5.139 4.550 0.012 0.000 0.287 227 Y C 0.531 176.514 175.900 0.140 0.000 1.158 227 Y CA -1.255 56.923 58.100 0.130 0.000 1.307 227 Y CB -0.442 38.066 38.460 0.080 0.000 1.036 227 Y HN 0.078 nan 8.280 nan 0.000 0.532 228 L N 1.674 122.818 121.223 -0.133 0.000 2.439 228 L HA 0.244 4.591 4.340 0.012 0.000 0.259 228 L C -0.032 176.840 176.870 0.004 0.000 1.129 228 L CA -0.843 53.957 54.840 -0.067 0.000 0.803 228 L CB 0.578 42.550 42.059 -0.144 0.000 1.161 228 L HN 0.216 nan 8.230 nan 0.000 0.462 229 N N 2.721 121.371 118.700 -0.082 0.000 2.479 229 N HA 0.131 4.878 4.740 0.012 0.000 0.257 229 N C -1.817 173.403 175.510 -0.483 0.000 1.232 229 N CA -0.784 52.141 53.050 -0.208 0.000 0.920 229 N CB 0.714 39.100 38.487 -0.169 0.000 1.105 229 N HN 0.468 nan 8.380 nan 0.000 0.444 230 P HA 0.029 nan 4.420 nan 0.000 0.261 230 P C 0.220 177.287 177.300 -0.388 0.000 1.268 230 P CA 0.256 63.019 63.100 -0.562 0.000 0.833 230 P CB 0.058 31.367 31.700 -0.652 0.000 1.231 231 W N 1.426 122.674 121.300 -0.086 0.000 2.341 231 W HA -0.074 4.593 4.660 0.012 0.000 0.283 231 W C 2.175 178.679 176.519 -0.025 0.000 1.215 231 W CA 0.210 57.525 57.345 -0.050 0.000 1.211 231 W CB -0.766 28.725 29.460 0.053 0.000 1.131 231 W HN -0.088 nan 8.180 nan 0.000 0.552 232 K N 1.722 122.218 120.400 0.161 0.000 2.504 232 K HA -0.102 4.225 4.320 0.012 0.000 0.195 232 K C 0.943 177.573 176.600 0.049 0.000 1.036 232 K CA 0.929 57.283 56.287 0.112 0.000 0.984 232 K CB -0.105 32.450 32.500 0.093 0.000 0.788 232 K HN 0.211 nan 8.250 nan 0.000 0.488 233 K N 0.189 120.592 120.400 0.004 0.000 2.358 233 K HA 0.263 4.590 4.320 0.012 0.000 0.197 233 K C 0.065 176.650 176.600 -0.026 0.000 1.025 233 K CA -0.041 56.230 56.287 -0.028 0.000 1.104 233 K CB 0.747 33.200 32.500 -0.077 0.000 0.855 233 K HN 0.049 nan 8.250 nan 0.000 0.531 234 I N 1.424 121.997 120.570 0.005 0.000 2.354 234 I HA 0.097 4.274 4.170 0.012 0.000 0.292 234 I C -0.112 175.999 176.117 -0.010 0.000 0.989 234 I CA -1.018 60.269 61.300 -0.022 0.000 1.188 234 I CB 1.465 39.458 38.000 -0.012 0.000 1.342 234 I HN 0.014 nan 8.210 nan 0.000 0.457 235 D N 3.446 123.823 120.400 -0.039 0.000 2.400 235 D HA -0.034 4.613 4.640 0.012 0.000 0.238 235 D C 1.350 177.634 176.300 -0.026 0.000 1.157 235 D CA 0.242 54.233 54.000 -0.015 0.000 0.889 235 D CB 1.120 41.920 40.800 -0.001 0.000 1.199 235 D HN 0.604 nan 8.370 nan 0.000 0.436 236 S N 2.332 118.041 115.700 0.015 0.000 2.374 236 S HA -0.277 4.200 4.470 0.012 0.000 0.227 236 S C 2.054 176.661 174.600 0.012 0.000 1.037 236 S CA 0.946 59.163 58.200 0.029 0.000 1.024 236 S CB -0.805 62.422 63.200 0.045 0.000 0.861 236 S HN 0.595 nan 8.310 nan 0.000 0.456 237 A N 3.611 126.443 122.820 0.020 0.000 1.841 237 A HA -0.008 4.319 4.320 0.012 0.000 0.216 237 A C 0.550 178.064 177.584 -0.117 0.000 1.199 237 A CA 1.680 53.752 52.037 0.058 0.000 0.621 237 A CB -1.820 17.309 19.000 0.215 0.000 0.835 237 A HN 0.598 nan 8.150 nan 0.000 0.445 238 P HA -0.095 nan 4.420 nan 0.000 0.223 238 P C 1.476 178.492 177.300 -0.474 0.000 1.151 238 P CA 0.883 63.418 63.100 -0.940 0.000 0.787 238 P CB -0.094 30.697 31.700 -1.514 0.000 0.788 239 L N 0.145 121.217 121.223 -0.252 0.000 2.217 239 L HA 0.087 4.434 4.340 0.012 0.000 0.211 239 L C 2.414 179.245 176.870 -0.065 0.000 1.107 239 L CA 1.490 56.232 54.840 -0.162 0.000 0.783 239 L CB -1.428 40.604 42.059 -0.046 0.000 0.919 239 L HN -0.113 nan 8.230 nan 0.000 0.442 240 A N -0.785 122.061 122.820 0.043 0.000 1.969 240 A HA -0.147 4.180 4.320 0.012 0.000 0.218 240 A C 2.168 179.812 177.584 0.100 0.000 1.169 240 A CA 1.660 53.791 52.037 0.156 0.000 0.635 240 A CB -0.770 18.291 19.000 0.101 0.000 0.810 240 A HN 0.449 nan 8.150 nan 0.000 0.445 241 L N -0.213 121.014 121.223 0.008 0.000 2.072 241 L HA -0.012 4.335 4.340 0.012 0.000 0.205 241 L C 2.208 179.063 176.870 -0.025 0.000 1.079 241 L CA 1.468 56.318 54.840 0.017 0.000 0.752 241 L CB -0.480 41.576 42.059 -0.005 0.000 0.906 241 L HN 0.388 nan 8.230 nan 0.000 0.436 242 L N -1.188 119.954 121.223 -0.134 0.000 2.046 242 L HA -0.263 4.084 4.340 0.012 0.000 0.208 242 L C 2.481 179.348 176.870 -0.004 0.000 1.077 242 L CA 1.530 56.264 54.840 -0.177 0.000 0.747 242 L CB -0.905 40.955 42.059 -0.332 0.000 0.896 242 L HN 0.394 nan 8.230 nan 0.000 0.432 243 H N -0.195 118.952 119.070 0.129 0.000 2.422 243 H HA -0.141 4.422 4.556 0.012 0.000 0.298 243 H C 2.179 177.560 175.328 0.089 0.000 1.098 243 H CA 1.287 57.411 56.048 0.127 0.000 1.315 243 H CB 0.138 29.850 29.762 -0.084 0.000 1.382 243 H HN 0.235 nan 8.280 nan 0.000 0.523 244 K N -0.225 120.278 120.400 0.173 0.000 2.243 244 K HA 0.036 4.364 4.320 0.012 0.000 0.201 244 K C 1.700 178.373 176.600 0.121 0.000 1.051 244 K CA 0.641 57.003 56.287 0.125 0.000 0.970 244 K CB 0.399 32.960 32.500 0.101 0.000 0.755 244 K HN 0.265 nan 8.250 nan 0.000 0.465 245 I N 0.855 121.480 120.570 0.092 0.000 2.385 245 I HA -0.125 4.052 4.170 0.012 0.000 0.244 245 I C 0.864 177.002 176.117 0.034 0.000 1.089 245 I CA 0.611 61.951 61.300 0.068 0.000 1.410 245 I CB 0.143 38.156 38.000 0.021 0.000 1.117 245 I HN -0.008 nan 8.210 nan 0.000 0.429 246 L N 2.712 123.895 121.223 -0.067 0.000 2.511 246 L HA 0.137 4.484 4.340 0.012 0.000 0.239 246 L C -0.651 176.422 176.870 0.339 0.000 1.400 246 L CA -0.217 54.491 54.840 -0.219 0.000 1.226 246 L CB -0.602 41.204 42.059 -0.421 0.000 1.475 246 L HN -0.019 nan 8.230 nan 0.000 0.428 247 V N 0.700 120.853 119.914 0.398 0.000 2.398 247 V HA 0.065 4.192 4.120 0.012 0.000 0.286 247 V C 1.241 177.620 176.094 0.474 0.000 1.026 247 V CA -0.428 62.098 62.300 0.376 0.000 0.868 247 V CB 2.009 33.966 31.823 0.223 0.000 0.982 247 V HN 0.558 nan 8.190 nan 0.000 0.443 248 E N 4.189 124.620 120.200 0.384 0.000 2.058 248 E HA -0.215 4.142 4.350 0.012 0.000 0.194 248 E C 1.184 177.865 176.600 0.137 0.000 0.997 248 E CA 0.980 57.544 56.400 0.272 0.000 0.801 248 E CB 0.068 29.881 29.700 0.189 0.000 0.746 248 E HN 0.723 nan 8.360 nan 0.000 0.450 249 N N 1.178 119.945 118.700 0.111 0.000 2.406 249 N HA -0.004 4.743 4.740 0.012 0.000 0.265 249 N C -1.831 173.724 175.510 0.075 0.000 1.203 249 N CA -1.192 51.897 53.050 0.066 0.000 0.945 249 N CB 1.264 39.780 38.487 0.047 0.000 1.165 249 N HN 0.120 nan 8.380 nan 0.000 0.485 250 P HA -0.086 nan 4.420 nan 0.000 0.222 250 P C 0.661 177.976 177.300 0.024 0.000 1.142 250 P CA 0.951 64.082 63.100 0.051 0.000 0.788 250 P CB 0.432 32.149 31.700 0.028 0.000 0.767 251 S N -0.759 114.948 115.700 0.011 0.000 2.501 251 S HA 0.215 4.692 4.470 0.012 0.000 0.220 251 S C 1.895 176.501 174.600 0.010 0.000 0.997 251 S CA 0.567 58.758 58.200 -0.015 0.000 0.919 251 S CB -0.147 63.040 63.200 -0.022 0.000 0.778 251 S HN 0.217 nan 8.310 nan 0.000 0.523 252 A N 0.888 123.729 122.820 0.036 0.000 2.303 252 A HA 0.348 4.675 4.320 0.012 0.000 0.217 252 A C 0.908 178.532 177.584 0.067 0.000 1.205 252 A CA -0.221 51.842 52.037 0.043 0.000 0.875 252 A CB 0.060 19.085 19.000 0.043 0.000 0.910 252 A HN 0.281 nan 8.150 nan 0.000 0.501 253 R N 0.274 120.826 120.500 0.087 0.000 2.543 253 R HA 0.355 4.702 4.340 0.012 0.000 0.277 253 R C -0.015 176.340 176.300 0.093 0.000 1.074 253 R CA -0.243 55.929 56.100 0.119 0.000 1.076 253 R CB 0.271 30.668 30.300 0.162 0.000 0.993 253 R HN 0.444 nan 8.270 nan 0.000 0.459 254 I N 3.523 124.153 120.570 0.100 0.000 2.648 254 I HA -0.004 4.173 4.170 0.012 0.000 0.284 254 I C 0.296 176.463 176.117 0.084 0.000 1.153 254 I CA 0.308 61.658 61.300 0.084 0.000 1.426 254 I CB 0.746 38.799 38.000 0.089 0.000 1.381 254 I HN 0.807 nan 8.210 nan 0.000 0.571 255 T N 4.321 118.914 114.554 0.065 0.000 2.874 255 T HA 0.331 4.688 4.350 0.012 0.000 0.281 255 T C 1.366 176.100 174.700 0.056 0.000 0.994 255 T CA -0.630 61.509 62.100 0.066 0.000 1.015 255 T CB 1.326 70.226 68.868 0.054 0.000 1.028 255 T HN 0.557 nan 8.240 nan 0.000 0.523 256 I N 1.062 121.668 120.570 0.061 0.000 2.286 256 I HA -0.042 4.135 4.170 0.012 0.000 0.248 256 I C -0.734 175.377 176.117 -0.010 0.000 1.115 256 I CA 0.812 62.123 61.300 0.019 0.000 1.392 256 I CB -1.266 36.754 38.000 0.034 0.000 1.065 256 I HN 0.520 nan 8.210 nan 0.000 0.418 257 P HA -0.165 nan 4.420 nan 0.000 0.215 257 P C 1.107 178.411 177.300 0.007 0.000 1.153 257 P CA 1.488 64.599 63.100 0.018 0.000 0.853 257 P CB -0.001 31.721 31.700 0.036 0.000 0.788 258 D N -1.151 119.259 120.400 0.017 0.000 2.183 258 D HA -0.043 4.604 4.640 0.012 0.000 0.203 258 D C 1.996 178.303 176.300 0.012 0.000 0.969 258 D CA 0.800 54.815 54.000 0.025 0.000 0.842 258 D CB -0.342 40.481 40.800 0.039 0.000 0.957 258 D HN 0.180 nan 8.370 nan 0.000 0.484 259 I N 1.208 121.765 120.570 -0.022 0.000 2.226 259 I HA -0.261 3.916 4.170 0.012 0.000 0.245 259 I C 2.146 178.117 176.117 -0.244 0.000 1.100 259 I CA 1.151 62.409 61.300 -0.070 0.000 1.374 259 I CB -0.104 37.845 38.000 -0.085 0.000 1.057 259 I HN -0.074 nan 8.210 nan 0.000 0.413 260 K N 0.744 120.965 120.400 -0.298 0.000 2.280 260 K HA -0.147 4.180 4.320 0.012 0.000 0.202 260 K C 1.565 178.205 176.600 0.067 0.000 1.047 260 K CA 0.933 57.093 56.287 -0.212 0.000 0.942 260 K CB -0.113 32.359 32.500 -0.047 0.000 0.739 260 K HN 0.313 nan 8.250 nan 0.000 0.457 261 K N 1.310 121.737 120.400 0.044 0.000 2.458 261 K HA -0.004 4.323 4.320 0.012 0.000 0.194 261 K C -0.256 176.414 176.600 0.116 0.000 1.024 261 K CA -0.015 56.321 56.287 0.083 0.000 1.108 261 K CB 0.120 32.656 32.500 0.059 0.000 0.846 261 K HN 0.144 nan 8.250 nan 0.000 0.518 262 D N 1.024 121.519 120.400 0.158 0.000 2.304 262 D HA -0.006 4.641 4.640 0.012 0.000 0.250 262 D C 1.557 178.012 176.300 0.259 0.000 1.107 262 D CA -0.421 53.708 54.000 0.215 0.000 0.885 262 D CB 0.957 41.917 40.800 0.267 0.000 1.192 262 D HN -0.009 nan 8.370 nan 0.000 0.436 263 R N 3.450 124.079 120.500 0.215 0.000 2.096 263 R HA -0.200 4.147 4.340 0.012 0.000 0.240 263 R C 1.819 178.258 176.300 0.231 0.000 1.139 263 R CA 1.208 57.422 56.100 0.190 0.000 0.952 263 R CB -1.148 29.248 30.300 0.160 0.000 0.854 263 R HN 0.699 nan 8.270 nan 0.000 0.436 264 W N 1.146 122.520 121.300 0.123 0.000 2.402 264 W HA -0.159 4.508 4.660 0.012 0.000 0.286 264 W C 2.074 178.692 176.519 0.166 0.000 1.221 264 W CA 1.033 58.440 57.345 0.104 0.000 1.257 264 W CB -0.447 29.048 29.460 0.059 0.000 1.120 264 W HN 0.140 nan 8.180 nan 0.000 0.551 265 Y N 1.467 121.839 120.300 0.120 0.000 2.181 265 Y HA -0.211 4.346 4.550 0.011 0.000 0.288 265 Y C 2.024 177.920 175.900 -0.007 0.000 1.146 265 Y CA 2.297 60.428 58.100 0.052 0.000 1.164 265 Y CB -0.609 38.024 38.460 0.289 0.000 0.982 265 Y HN -0.086 nan 8.280 nan 0.000 0.515 266 N N 0.526 119.279 118.700 0.088 0.000 2.336 266 N HA -0.035 4.712 4.740 0.012 0.000 0.189 266 N C -0.035 175.427 175.510 -0.081 0.000 1.113 266 N CA 0.175 53.218 53.050 -0.013 0.000 0.858 266 N CB 0.024 38.552 38.487 0.068 0.000 0.970 266 N HN 0.250 nan 8.380 nan 0.000 0.471 267 K N 2.569 122.888 120.400 -0.135 0.000 2.378 267 K HA 0.142 4.469 4.320 0.012 0.000 0.288 267 K C -2.568 173.942 176.600 -0.150 0.000 1.057 267 K CA -1.375 54.839 56.287 -0.122 0.000 0.971 267 K CB 0.619 33.049 32.500 -0.116 0.000 0.975 267 K HN -0.197 nan 8.250 nan 0.000 0.475 268 P HA 0.002 nan 4.420 nan 0.000 0.264 268 P C -0.859 176.395 177.300 -0.076 0.000 1.236 268 P CA 0.390 63.439 63.100 -0.085 0.000 0.811 268 P CB 0.425 32.091 31.700 -0.056 0.000 0.840 269 L N 0.000 121.166 121.223 -0.095 0.000 2.949 269 L HA 0.000 4.347 4.340 0.012 0.000 0.249 269 L CA 0.000 54.797 54.840 -0.071 0.000 0.813 269 L CB 0.000 42.005 42.059 -0.091 0.000 0.961 269 L HN 0.000 nan 8.230 nan 0.000 0.502