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 3aq0_1_C DATA FIRST_RESID 6 DATA SEQUENCE EELDPFSLVA DELSLLSNKL REMVLAEVPK LASAAEYFFK RGVQGKQFRS DATA SEQUENCE TILLLMATAL DVXXXXXXXX XXXXXXXSEL RVRQRGIAEI TEMIHVASLL DATA SEQUENCE HDDVLDDADT RRGVGSLNVV MGNKMSVLAG DFLLSRACGA LAALKNTEVV DATA SEQUENCE ALLATAVEHL VTGETMEITS STAARYSMDY YMQKTYYKTA SLISNSCKAV DATA SEQUENCE AVLTGQTAEV AVLAFEYGRN LGLAFQLIDD ILDFTGTSAS LGKGSLSDIR DATA SEQUENCE HGVITAPILF AMEEFPQLRE VVDQVAADPR NVDIALEYLG KSKGIQRARE DATA SEQUENCE LAMEHANLAA AAIGSLPETD NEDVKRSRRA LIDLTHRVIT RN 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 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.607 176.600 0.012 0.000 1.382 6 E CA 0.000 56.407 56.400 0.012 0.000 0.976 6 E CB 0.000 29.707 29.700 0.012 0.000 0.812 7 E N 2.024 122.231 120.200 0.013 0.000 2.267 7 E HA 0.498 4.848 4.350 0.001 0.000 0.258 7 E C -0.078 176.531 176.600 0.016 0.000 1.074 7 E CA -0.963 55.442 56.400 0.010 0.000 0.915 7 E CB 1.462 31.164 29.700 0.003 0.000 1.186 7 E HN 0.355 nan 8.360 nan 0.000 0.439 8 L N 1.002 122.233 121.223 0.014 0.000 2.395 8 L HA 0.195 4.536 4.340 0.001 0.000 0.269 8 L C 0.273 177.157 176.870 0.023 0.000 1.133 8 L CA -0.518 54.336 54.840 0.023 0.000 0.812 8 L CB 0.236 42.309 42.059 0.022 0.000 1.125 8 L HN 0.573 nan 8.230 nan 0.000 0.452 9 D N 2.400 122.829 120.400 0.049 0.000 2.493 9 D HA 0.020 4.661 4.640 0.001 0.000 0.240 9 D C -1.648 174.664 176.300 0.020 0.000 1.142 9 D CA -0.891 53.151 54.000 0.071 0.000 0.872 9 D CB 1.127 42.016 40.800 0.148 0.000 1.173 9 D HN 0.230 nan 8.370 nan 0.000 0.467 10 P HA -0.153 nan 4.420 nan 0.000 0.217 10 P C 0.658 177.786 177.300 -0.288 0.000 1.148 10 P CA 1.153 64.094 63.100 -0.265 0.000 0.828 10 P CB 0.006 31.418 31.700 -0.480 0.000 0.783 11 F N -0.487 119.465 119.950 0.004 0.000 2.206 11 F HA -0.088 4.439 4.527 0.000 0.000 0.298 11 F C 2.369 178.187 175.800 0.029 0.000 1.090 11 F CA 1.233 59.248 58.000 0.024 0.000 1.323 11 F CB -1.379 37.647 39.000 0.042 0.000 1.028 11 F HN -0.121 nan 8.300 nan 0.000 0.492 12 S N 0.386 116.200 115.700 0.191 0.000 2.387 12 S HA -0.129 4.341 4.470 0.001 0.000 0.226 12 S C 1.923 176.562 174.600 0.066 0.000 1.026 12 S CA 0.606 58.876 58.200 0.116 0.000 0.972 12 S CB -0.650 62.606 63.200 0.094 0.000 0.814 12 S HN 0.220 nan 8.310 nan 0.000 0.477 13 L N 1.286 122.530 121.223 0.035 0.000 2.187 13 L HA 0.054 4.395 4.340 0.001 0.000 0.213 13 L C 1.858 178.736 176.870 0.012 0.000 1.100 13 L CA 1.395 56.239 54.840 0.007 0.000 0.765 13 L CB -0.254 41.789 42.059 -0.026 0.000 0.904 13 L HN 0.252 nan 8.230 nan 0.000 0.437 14 V N -1.779 118.151 119.914 0.027 0.000 3.432 14 V HA 0.287 4.408 4.120 0.001 0.000 0.298 14 V C 1.984 178.114 176.094 0.060 0.000 1.464 14 V CA 0.664 62.983 62.300 0.032 0.000 1.046 14 V CB 0.580 32.413 31.823 0.016 0.000 0.887 14 V HN 0.407 nan 8.190 nan 0.000 0.441 15 A N 0.038 122.904 122.820 0.076 0.000 1.898 15 A HA -0.185 4.135 4.320 0.001 0.000 0.216 15 A C 1.771 179.391 177.584 0.061 0.000 1.181 15 A CA 2.195 54.283 52.037 0.085 0.000 0.620 15 A CB -0.441 18.614 19.000 0.093 0.000 0.819 15 A HN 0.533 nan 8.150 nan 0.000 0.442 16 D N -0.639 119.789 120.400 0.047 0.000 2.104 16 D HA -0.163 4.477 4.640 0.001 0.000 0.194 16 D C 1.902 178.223 176.300 0.035 0.000 0.994 16 D CA 1.602 55.624 54.000 0.037 0.000 0.830 16 D CB -0.271 40.546 40.800 0.029 0.000 0.959 16 D HN 0.710 nan 8.370 nan 0.000 0.452 17 E N -0.101 120.119 120.200 0.034 0.000 2.208 17 E HA -0.068 4.282 4.350 0.001 0.000 0.193 17 E C 2.112 178.735 176.600 0.038 0.000 0.988 17 E CA 0.180 56.598 56.400 0.030 0.000 0.828 17 E CB -0.013 29.701 29.700 0.023 0.000 0.763 17 E HN 0.234 nan 8.360 nan 0.000 0.478 18 L N 0.286 121.540 121.223 0.051 0.000 2.131 18 L HA -0.150 4.190 4.340 0.001 0.000 0.210 18 L C 2.583 179.488 176.870 0.059 0.000 1.092 18 L CA 0.890 55.768 54.840 0.063 0.000 0.759 18 L CB -0.265 41.844 42.059 0.084 0.000 0.903 18 L HN 0.182 nan 8.230 nan 0.000 0.435 19 S N -0.430 115.301 115.700 0.051 0.000 2.406 19 S HA -0.110 4.361 4.470 0.001 0.000 0.228 19 S C 1.848 176.471 174.600 0.038 0.000 1.020 19 S CA 0.693 58.920 58.200 0.045 0.000 0.965 19 S CB 0.034 63.257 63.200 0.039 0.000 0.798 19 S HN 0.159 nan 8.310 nan 0.000 0.488 20 L N 1.222 122.465 121.223 0.033 0.000 1.994 20 L HA 0.013 4.353 4.340 0.001 0.000 0.208 20 L C 2.103 178.989 176.870 0.026 0.000 1.071 20 L CA 1.311 56.166 54.840 0.025 0.000 0.745 20 L CB -0.912 41.159 42.059 0.020 0.000 0.892 20 L HN 0.289 nan 8.230 nan 0.000 0.431 21 L N -1.003 120.240 121.223 0.034 0.000 2.081 21 L HA -0.235 4.106 4.340 0.001 0.000 0.212 21 L C 2.591 179.489 176.870 0.045 0.000 1.080 21 L CA 1.679 56.541 54.840 0.037 0.000 0.754 21 L CB -1.107 40.981 42.059 0.049 0.000 0.893 21 L HN 0.255 nan 8.230 nan 0.000 0.433 22 S N -0.681 115.056 115.700 0.062 0.000 2.368 22 S HA -0.125 4.345 4.470 0.001 0.000 0.224 22 S C 1.760 176.393 174.600 0.054 0.000 1.029 22 S CA 1.019 59.269 58.200 0.084 0.000 0.988 22 S CB -0.360 62.893 63.200 0.088 0.000 0.838 22 S HN 0.483 nan 8.310 nan 0.000 0.462 23 N N 1.418 120.139 118.700 0.035 0.000 2.120 23 N HA -0.081 4.659 4.740 0.001 0.000 0.188 23 N C 1.734 177.244 175.510 -0.000 0.000 1.024 23 N CA 1.146 54.208 53.050 0.019 0.000 0.852 23 N CB -0.307 38.190 38.487 0.017 0.000 1.003 23 N HN 0.256 nan 8.380 nan 0.000 0.424 24 K N 0.957 121.354 120.400 -0.005 0.000 2.057 24 K HA -0.001 4.319 4.320 0.001 0.000 0.207 24 K C 1.780 178.345 176.600 -0.059 0.000 1.049 24 K CA 0.557 56.830 56.287 -0.023 0.000 0.931 24 K CB -0.450 32.041 32.500 -0.015 0.000 0.714 24 K HN -0.039 nan 8.250 nan 0.000 0.440 25 L N 1.170 122.348 121.223 -0.074 0.000 2.127 25 L HA -0.134 4.207 4.340 0.001 0.000 0.211 25 L C 2.129 178.843 176.870 -0.260 0.000 1.089 25 L CA 1.688 56.407 54.840 -0.202 0.000 0.757 25 L CB -0.779 41.173 42.059 -0.178 0.000 0.899 25 L HN 0.229 nan 8.230 nan 0.000 0.434 26 R N -0.802 119.631 120.500 -0.112 0.000 2.090 26 R HA -0.120 4.221 4.340 0.001 0.000 0.228 26 R C 2.085 178.353 176.300 -0.053 0.000 1.110 26 R CA 0.987 57.048 56.100 -0.065 0.000 0.973 26 R CB -0.112 30.192 30.300 0.006 0.000 0.869 26 R HN 0.465 nan 8.270 nan 0.000 0.440 27 E N 0.416 120.589 120.200 -0.045 0.000 2.085 27 E HA -0.201 4.149 4.350 0.001 0.000 0.194 27 E C 1.969 178.547 176.600 -0.036 0.000 0.994 27 E CA 1.389 57.772 56.400 -0.029 0.000 0.801 27 E CB -0.032 29.654 29.700 -0.023 0.000 0.743 27 E HN 0.321 nan 8.360 nan 0.000 0.453 28 M N 0.114 119.669 119.600 -0.076 0.000 2.296 28 M HA -0.096 4.384 4.480 0.001 0.000 0.265 28 M C 1.928 178.195 176.300 -0.055 0.000 1.064 28 M CA 0.809 56.060 55.300 -0.080 0.000 1.109 28 M CB 0.344 32.872 32.600 -0.121 0.000 1.396 28 M HN -0.027 nan 8.290 nan 0.000 0.430 29 V N 0.026 119.904 119.914 -0.059 0.000 3.608 29 V HA 0.051 4.171 4.120 0.001 0.000 0.269 29 V C 0.665 176.899 176.094 0.232 0.000 1.245 29 V CA 0.035 62.381 62.300 0.077 0.000 1.138 29 V CB -0.270 31.481 31.823 -0.121 0.000 0.841 29 V HN 0.243 nan 8.190 nan 0.000 0.451 30 L N 1.947 123.242 121.223 0.121 0.000 2.540 30 L HA 0.398 4.738 4.340 0.001 0.000 0.276 30 L C 0.423 177.396 176.870 0.172 0.000 1.212 30 L CA 0.419 55.318 54.840 0.099 0.000 0.893 30 L CB 0.173 42.262 42.059 0.050 0.000 1.138 30 L HN 0.212 nan 8.230 nan 0.000 0.491 31 A N 4.162 127.008 122.820 0.044 0.000 2.350 31 A HA 0.580 4.901 4.320 0.001 0.000 0.318 31 A C 0.735 178.311 177.584 -0.014 0.000 1.132 31 A CA -0.373 51.659 52.037 -0.009 0.000 0.811 31 A CB 0.747 19.486 19.000 -0.436 0.000 1.313 31 A HN 0.827 nan 8.150 nan 0.000 0.454 32 E N 0.117 120.322 120.200 0.008 0.000 2.216 32 E HA 0.033 4.383 4.350 0.001 0.000 0.192 32 E C -0.179 176.407 176.600 -0.023 0.000 0.988 32 E CA 0.631 57.034 56.400 0.004 0.000 0.834 32 E CB -0.268 29.447 29.700 0.023 0.000 0.772 32 E HN 0.264 nan 8.360 nan 0.000 0.479 33 V N 3.432 123.315 119.914 -0.051 0.000 2.406 33 V HA 0.058 4.178 4.120 0.001 0.000 0.272 33 V C -1.575 174.474 176.094 -0.075 0.000 1.043 33 V CA -1.375 60.891 62.300 -0.056 0.000 0.915 33 V CB 1.292 33.081 31.823 -0.057 0.000 0.988 33 V HN -0.060 nan 8.190 nan 0.000 0.466 34 P HA -0.182 nan 4.420 nan 0.000 0.216 34 P C 1.627 178.891 177.300 -0.059 0.000 1.154 34 P CA 1.319 64.390 63.100 -0.048 0.000 0.865 34 P CB 0.325 32.006 31.700 -0.032 0.000 0.789 35 K N -1.094 119.269 120.400 -0.062 0.000 2.026 35 K HA -0.131 4.190 4.320 0.001 0.000 0.208 35 K C 1.950 178.491 176.600 -0.099 0.000 1.048 35 K CA 0.999 57.245 56.287 -0.067 0.000 0.929 35 K CB -0.831 31.635 32.500 -0.058 0.000 0.713 35 K HN -0.026 nan 8.250 nan 0.000 0.439 36 L N 0.522 121.661 121.223 -0.140 0.000 2.093 36 L HA -0.051 4.289 4.340 0.001 0.000 0.208 36 L C 2.009 178.709 176.870 -0.283 0.000 1.085 36 L CA 1.811 56.508 54.840 -0.239 0.000 0.755 36 L CB -0.645 41.219 42.059 -0.326 0.000 0.904 36 L HN 0.169 nan 8.230 nan 0.000 0.435 37 A N -1.593 121.102 122.820 -0.207 0.000 1.877 37 A HA -0.190 4.131 4.320 0.001 0.000 0.216 37 A C 2.420 179.964 177.584 -0.067 0.000 1.186 37 A CA 1.943 53.893 52.037 -0.146 0.000 0.620 37 A CB -1.007 17.942 19.000 -0.085 0.000 0.822 37 A HN 0.478 nan 8.150 nan 0.000 0.443 38 S N -0.371 115.300 115.700 -0.048 0.000 2.359 38 S HA -0.106 4.365 4.470 0.001 0.000 0.224 38 S C 2.291 176.904 174.600 0.022 0.000 1.035 38 S CA 1.419 59.618 58.200 -0.002 0.000 1.018 38 S CB -0.445 62.750 63.200 -0.008 0.000 0.876 38 S HN 0.799 nan 8.310 nan 0.000 0.448 39 A N 1.268 124.066 122.820 -0.036 0.000 1.872 39 A HA 0.224 4.544 4.320 0.001 0.000 0.214 39 A C 2.348 179.957 177.584 0.041 0.000 1.187 39 A CA 1.573 53.584 52.037 -0.044 0.000 0.614 39 A CB -1.113 17.839 19.000 -0.079 0.000 0.826 39 A HN 0.516 nan 8.150 nan 0.000 0.442 40 A N -0.686 122.147 122.820 0.022 0.000 1.972 40 A HA -0.128 4.192 4.320 0.001 0.000 0.219 40 A C 1.872 179.652 177.584 0.326 0.000 1.169 40 A CA 1.922 54.059 52.037 0.167 0.000 0.635 40 A CB -0.339 18.680 19.000 0.031 0.000 0.810 40 A HN 0.555 nan 8.150 nan 0.000 0.446 41 E N -2.356 117.975 120.200 0.218 0.000 2.479 41 E HA 0.087 4.438 4.350 0.001 0.000 0.193 41 E C 1.215 177.935 176.600 0.200 0.000 1.049 41 E CA -0.200 56.359 56.400 0.266 0.000 0.870 41 E CB -0.214 29.563 29.700 0.128 0.000 0.944 41 E HN 0.674 nan 8.360 nan 0.000 0.492 42 Y N 0.063 120.331 120.300 -0.052 0.000 2.049 42 Y HA -0.198 4.352 4.550 0.000 0.000 0.277 42 Y C 0.350 176.030 175.900 -0.366 0.000 1.143 42 Y CA 1.386 59.314 58.100 -0.286 0.000 1.115 42 Y CB -0.078 38.079 38.460 -0.505 0.000 0.975 42 Y HN -0.089 nan 8.280 nan 0.000 0.487 43 F N -1.142 118.842 119.950 0.055 0.000 2.331 43 F HA 0.150 4.678 4.527 0.001 0.000 0.293 43 F C 0.679 176.349 175.800 -0.216 0.000 1.277 43 F CA 0.034 57.903 58.000 -0.217 0.000 1.204 43 F CB -0.450 38.348 39.000 -0.337 0.000 1.374 43 F HN 0.147 nan 8.300 nan 0.000 0.520 44 F N -2.735 117.330 119.950 0.192 0.000 2.611 44 F HA -0.314 4.213 4.527 0.001 0.000 0.542 44 F C 0.705 176.527 175.800 0.036 0.000 0.522 44 F CA 0.346 58.402 58.000 0.095 0.000 0.997 44 F CB -2.000 37.056 39.000 0.093 0.000 1.739 44 F HN 0.235 nan 8.300 nan 0.000 0.263 45 K N 2.252 122.721 120.400 0.115 0.000 2.295 45 K HA 0.374 4.694 4.320 0.001 0.000 0.270 45 K C 0.434 177.048 176.600 0.024 0.000 1.011 45 K CA -0.662 55.645 56.287 0.034 0.000 0.953 45 K CB 0.366 32.825 32.500 -0.068 0.000 0.956 45 K HN 0.126 nan 8.250 nan 0.000 0.477 46 R N 0.796 121.308 120.500 0.020 0.000 2.504 46 R HA -0.050 4.291 4.340 0.001 0.000 0.291 46 R C 1.026 177.321 176.300 -0.007 0.000 0.974 46 R CA 1.118 57.227 56.100 0.015 0.000 1.077 46 R CB -0.206 30.101 30.300 0.012 0.000 0.926 46 R HN 1.057 nan 8.270 nan 0.000 0.407 47 G N 1.284 110.083 108.800 -0.003 0.000 2.195 47 G HA2 -0.272 3.688 3.960 0.001 0.000 0.246 47 G HA3 -0.272 3.688 3.960 0.001 0.000 0.246 47 G C 0.352 175.241 174.900 -0.019 0.000 0.984 47 G CA 0.097 45.189 45.100 -0.014 0.000 0.633 47 G HN 0.485 nan 8.290 nan 0.000 0.525 48 V N -0.298 119.608 119.914 -0.014 0.000 3.261 48 V HA 0.245 4.366 4.120 0.001 0.000 0.330 48 V C 1.448 177.569 176.094 0.044 0.000 1.461 48 V CA 0.808 63.115 62.300 0.012 0.000 1.127 48 V CB 0.507 32.306 31.823 -0.041 0.000 1.044 48 V HN 0.345 nan 8.190 nan 0.000 0.499 49 Q N 1.518 121.329 119.800 0.018 0.000 2.432 49 Q HA 0.490 4.830 4.340 0.001 0.000 0.205 49 Q C 1.416 177.390 176.000 -0.042 0.000 0.945 49 Q CA 0.902 56.709 55.803 0.007 0.000 0.924 49 Q CB 0.178 28.957 28.738 0.068 0.000 1.016 49 Q HN 0.751 nan 8.270 nan 0.000 0.503 50 G N 1.070 109.836 108.800 -0.056 0.000 2.741 50 G HA2 -0.272 3.689 3.960 0.001 0.000 0.222 50 G HA3 -0.272 3.689 3.960 0.001 0.000 0.222 50 G C -1.116 173.696 174.900 -0.147 0.000 1.364 50 G CA -0.644 44.389 45.100 -0.111 0.000 0.866 50 G HN 0.185 nan 8.290 nan 0.000 0.555 51 K N 0.476 120.701 120.400 -0.291 0.000 2.297 51 K HA 0.323 4.644 4.320 0.001 0.000 0.286 51 K C 0.503 176.888 176.600 -0.360 0.000 1.053 51 K CA -0.044 55.959 56.287 -0.474 0.000 0.940 51 K CB 1.037 32.849 32.500 -1.147 0.000 1.019 51 K HN 0.513 nan 8.250 nan 0.000 0.475 52 Q N 2.745 122.497 119.800 -0.081 0.000 2.823 52 Q HA 0.085 4.425 4.340 0.001 0.000 0.370 52 Q C 0.157 176.273 176.000 0.193 0.000 1.110 52 Q CA -0.300 55.526 55.803 0.038 0.000 0.990 52 Q CB 0.086 28.874 28.738 0.084 0.000 1.383 52 Q HN 0.571 nan 8.270 nan 0.000 0.430 53 F N 0.390 120.322 119.950 -0.030 0.000 2.171 53 F HA -0.151 4.376 4.527 0.000 0.000 0.300 53 F C 2.032 177.779 175.800 -0.087 0.000 1.090 53 F CA 1.168 59.141 58.000 -0.045 0.000 1.293 53 F CB -0.300 38.599 39.000 -0.169 0.000 1.013 53 F HN 0.263 nan 8.300 nan 0.000 0.486 54 R N -0.155 120.375 120.500 0.051 0.000 2.073 54 R HA -0.114 4.227 4.340 0.001 0.000 0.234 54 R C 2.393 178.707 176.300 0.023 0.000 1.134 54 R CA 1.697 57.785 56.100 -0.019 0.000 0.952 54 R CB -0.744 29.492 30.300 -0.107 0.000 0.850 54 R HN 0.113 nan 8.270 nan 0.000 0.433 55 S N 0.049 115.776 115.700 0.045 0.000 2.370 55 S HA -0.138 4.332 4.470 0.001 0.000 0.226 55 S C 1.939 176.573 174.600 0.057 0.000 1.033 55 S CA 1.836 60.068 58.200 0.054 0.000 1.011 55 S CB -0.304 62.939 63.200 0.071 0.000 0.852 55 S HN 0.402 nan 8.310 nan 0.000 0.457 56 T N 2.373 116.980 114.554 0.088 0.000 2.708 56 T HA -0.029 4.322 4.350 0.001 0.000 0.266 56 T C 1.714 176.418 174.700 0.006 0.000 1.037 56 T CA 1.052 63.193 62.100 0.069 0.000 1.146 56 T CB -0.378 68.574 68.868 0.141 0.000 0.865 56 T HN 0.165 nan 8.240 nan 0.000 0.435 57 I N 1.084 121.662 120.570 0.013 0.000 2.208 57 I HA -0.075 4.096 4.170 0.001 0.000 0.245 57 I C 2.228 178.346 176.117 0.002 0.000 1.097 57 I CA 0.876 62.183 61.300 0.012 0.000 1.363 57 I CB -0.817 37.214 38.000 0.052 0.000 1.051 57 I HN 0.222 nan 8.210 nan 0.000 0.413 58 L N -0.934 120.295 121.223 0.010 0.000 2.056 58 L HA -0.197 4.143 4.340 0.001 0.000 0.207 58 L C 2.450 179.315 176.870 -0.009 0.000 1.078 58 L CA 1.118 55.961 54.840 0.005 0.000 0.749 58 L CB -0.517 41.551 42.059 0.014 0.000 0.901 58 L HN 0.220 nan 8.230 nan 0.000 0.433 59 L N -0.602 120.618 121.223 -0.006 0.000 2.056 59 L HA -0.216 4.125 4.340 0.001 0.000 0.207 59 L C 2.496 179.345 176.870 -0.034 0.000 1.078 59 L CA 1.150 55.984 54.840 -0.011 0.000 0.749 59 L CB -0.468 41.593 42.059 0.003 0.000 0.901 59 L HN 0.282 nan 8.230 nan 0.000 0.433 60 L N -1.147 120.043 121.223 -0.055 0.000 2.093 60 L HA -0.225 4.115 4.340 0.001 0.000 0.208 60 L C 2.631 179.437 176.870 -0.107 0.000 1.085 60 L CA 0.839 55.626 54.840 -0.089 0.000 0.755 60 L CB -0.403 41.583 42.059 -0.123 0.000 0.904 60 L HN 0.308 nan 8.230 nan 0.000 0.435 61 M N 0.470 120.007 119.600 -0.105 0.000 2.086 61 M HA -0.161 4.319 4.480 0.001 0.000 0.261 61 M C 2.366 178.623 176.300 -0.071 0.000 1.067 61 M CA 2.108 57.341 55.300 -0.111 0.000 1.116 61 M CB -0.544 32.010 32.600 -0.076 0.000 1.348 61 M HN 0.176 nan 8.290 nan 0.000 0.407 62 A N -1.217 121.576 122.820 -0.045 0.000 1.917 62 A HA -0.212 4.109 4.320 0.001 0.000 0.219 62 A C 2.215 179.778 177.584 -0.036 0.000 1.182 62 A CA 2.562 54.581 52.037 -0.030 0.000 0.633 62 A CB -1.496 17.493 19.000 -0.019 0.000 0.819 62 A HN 0.610 nan 8.150 nan 0.000 0.448 63 T N -0.199 114.328 114.554 -0.044 0.000 2.985 63 T HA 0.181 4.531 4.350 0.001 0.000 0.266 63 T C 2.074 176.742 174.700 -0.053 0.000 1.076 63 T CA 1.035 63.110 62.100 -0.043 0.000 1.135 63 T CB -0.244 68.599 68.868 -0.042 0.000 0.890 63 T HN 0.583 nan 8.240 nan 0.000 0.480 64 A N 1.138 123.914 122.820 -0.074 0.000 2.066 64 A HA 0.170 4.490 4.320 0.001 0.000 0.218 64 A C 1.973 179.518 177.584 -0.065 0.000 1.157 64 A CA 0.845 52.830 52.037 -0.085 0.000 0.670 64 A CB -0.550 18.370 19.000 -0.134 0.000 0.804 64 A HN 0.503 nan 8.150 nan 0.000 0.453 65 L N -0.243 120.948 121.223 -0.052 0.000 2.607 65 L HA 0.106 4.446 4.340 0.001 0.000 0.228 65 L C -0.355 176.499 176.870 -0.026 0.000 1.123 65 L CA -0.482 54.336 54.840 -0.036 0.000 0.890 65 L CB -0.279 41.764 42.059 -0.028 0.000 1.103 65 L HN 0.119 nan 8.230 nan 0.000 0.468 66 D N 0.579 120.963 120.400 -0.028 0.000 2.449 66 D HA 0.223 4.864 4.640 0.001 0.000 0.236 66 D C 0.143 176.432 176.300 -0.018 0.000 1.149 66 D CA 0.512 54.499 54.000 -0.020 0.000 0.878 66 D CB 1.950 42.738 40.800 -0.020 0.000 1.198 66 D HN -0.227 nan 8.370 nan 0.000 0.446 84 E N 3.177 123.376 120.200 -0.003 0.000 2.150 84 E HA -0.035 4.315 4.350 0.001 0.000 0.193 84 E C 1.628 178.227 176.600 -0.003 0.000 0.985 84 E CA 1.776 58.175 56.400 -0.003 0.000 0.814 84 E CB -0.101 29.597 29.700 -0.003 0.000 0.752 84 E HN 0.662 nan 8.360 nan 0.000 0.466 85 L N 0.247 121.468 121.223 -0.003 0.000 2.027 85 L HA -0.053 4.287 4.340 0.001 0.000 0.206 85 L C 2.326 179.194 176.870 -0.003 0.000 1.074 85 L CA 1.728 56.566 54.840 -0.003 0.000 0.745 85 L CB -0.442 41.615 42.059 -0.004 0.000 0.898 85 L HN -0.009 nan 8.230 nan 0.000 0.433 86 R N -0.854 119.644 120.500 -0.003 0.000 2.081 86 R HA -0.102 4.239 4.340 0.001 0.000 0.235 86 R C 2.122 178.421 176.300 -0.001 0.000 1.131 86 R CA 1.761 57.859 56.100 -0.003 0.000 0.960 86 R CB -0.826 29.472 30.300 -0.003 0.000 0.856 86 R HN 0.343 nan 8.270 nan 0.000 0.436 87 V N 0.513 120.426 119.914 -0.002 0.000 2.287 87 V HA -0.278 3.842 4.120 0.001 0.000 0.248 87 V C 2.233 178.326 176.094 -0.002 0.000 1.053 87 V CA 2.230 64.529 62.300 -0.002 0.000 1.027 87 V CB -0.434 31.387 31.823 -0.003 0.000 0.646 87 V HN 0.331 nan 8.190 nan 0.000 0.447 88 R N -0.544 119.955 120.500 -0.002 0.000 2.115 88 R HA -0.156 4.184 4.340 0.001 0.000 0.230 88 R C 2.401 178.701 176.300 0.000 0.000 1.111 88 R CA 1.336 57.435 56.100 -0.002 0.000 0.976 88 R CB -0.269 30.030 30.300 -0.002 0.000 0.870 88 R HN 0.602 nan 8.270 nan 0.000 0.445 89 Q N -0.047 119.754 119.800 0.001 0.000 2.083 89 Q HA -0.061 4.280 4.340 0.001 0.000 0.198 89 Q C 2.075 178.078 176.000 0.005 0.000 0.969 89 Q CA 1.145 56.950 55.803 0.003 0.000 0.838 89 Q CB 0.074 28.812 28.738 0.000 0.000 0.900 89 Q HN 0.253 nan 8.270 nan 0.000 0.436 90 R N -0.131 120.371 120.500 0.004 0.000 2.091 90 R HA -0.141 4.200 4.340 0.001 0.000 0.238 90 R C 2.349 178.653 176.300 0.007 0.000 1.136 90 R CA 1.259 57.364 56.100 0.008 0.000 0.959 90 R CB -0.645 29.658 30.300 0.006 0.000 0.856 90 R HN 0.338 nan 8.270 nan 0.000 0.437 91 G N 1.698 110.499 108.800 0.002 0.000 2.469 91 G HA2 -0.242 3.718 3.960 0.001 0.000 0.219 91 G HA3 -0.242 3.718 3.960 0.001 0.000 0.219 91 G C 1.372 176.273 174.900 0.002 0.000 1.150 91 G CA 0.584 45.683 45.100 -0.002 0.000 0.763 91 G HN 0.089 nan 8.290 nan 0.000 0.561 92 I N 1.904 122.478 120.570 0.007 0.000 2.163 92 I HA -0.164 4.007 4.170 0.001 0.000 0.243 92 I C 3.282 179.410 176.117 0.018 0.000 1.085 92 I CA 1.199 62.507 61.300 0.012 0.000 1.347 92 I CB -1.371 36.638 38.000 0.014 0.000 1.044 92 I HN 0.275 nan 8.210 nan 0.000 0.408 93 A N 0.542 123.374 122.820 0.020 0.000 1.908 93 A HA -0.236 4.084 4.320 0.001 0.000 0.218 93 A C 2.247 179.856 177.584 0.041 0.000 1.181 93 A CA 1.889 53.944 52.037 0.029 0.000 0.627 93 A CB -0.636 18.382 19.000 0.030 0.000 0.818 93 A HN 0.513 nan 8.150 nan 0.000 0.445 94 E N -0.380 119.838 120.200 0.030 0.000 2.047 94 E HA -0.118 4.233 4.350 0.001 0.000 0.191 94 E C 1.867 178.488 176.600 0.034 0.000 0.987 94 E CA 1.198 57.616 56.400 0.029 0.000 0.799 94 E CB -0.313 29.384 29.700 -0.005 0.000 0.752 94 E HN 0.672 nan 8.360 nan 0.000 0.449 95 I N 1.116 121.697 120.570 0.018 0.000 2.151 95 I HA -0.318 3.853 4.170 0.001 0.000 0.243 95 I C 2.372 178.516 176.117 0.044 0.000 1.080 95 I CA 1.328 62.639 61.300 0.018 0.000 1.339 95 I CB -0.358 37.645 38.000 0.004 0.000 1.039 95 I HN 0.133 nan 8.210 nan 0.000 0.409 96 T N -0.477 114.105 114.554 0.047 0.000 2.746 96 T HA -0.203 4.147 4.350 0.001 0.000 0.267 96 T C 1.812 176.573 174.700 0.102 0.000 1.039 96 T CA 1.425 63.556 62.100 0.052 0.000 1.142 96 T CB -0.183 68.701 68.868 0.027 0.000 0.866 96 T HN 0.241 nan 8.240 nan 0.000 0.444 97 E N 0.905 121.186 120.200 0.134 0.000 2.051 97 E HA -0.006 4.345 4.350 0.001 0.000 0.192 97 E C 2.174 178.961 176.600 0.310 0.000 0.991 97 E CA 1.115 57.655 56.400 0.233 0.000 0.799 97 E CB -0.290 29.577 29.700 0.278 0.000 0.748 97 E HN 0.472 nan 8.360 nan 0.000 0.449 98 M N -0.433 119.330 119.600 0.273 0.000 2.108 98 M HA -0.165 4.315 4.480 0.001 0.000 0.261 98 M C 2.140 178.546 176.300 0.176 0.000 1.066 98 M CA 1.318 56.792 55.300 0.291 0.000 1.107 98 M CB -0.361 32.310 32.600 0.118 0.000 1.356 98 M HN 0.141 nan 8.290 nan 0.000 0.406 99 I N -0.972 119.665 120.570 0.113 0.000 2.226 99 I HA -0.308 3.862 4.170 0.001 0.000 0.245 99 I C 2.561 178.719 176.117 0.069 0.000 1.100 99 I CA 1.355 62.692 61.300 0.062 0.000 1.374 99 I CB -0.600 37.426 38.000 0.044 0.000 1.057 99 I HN 0.311 nan 8.210 nan 0.000 0.413 100 H N 0.958 120.028 119.070 -0.000 0.000 2.270 100 H HA -0.137 4.419 4.556 0.001 0.000 0.299 100 H C 2.165 177.448 175.328 -0.074 0.000 1.077 100 H CA 2.076 58.099 56.048 -0.041 0.000 1.294 100 H CB -0.404 29.332 29.762 -0.044 0.000 1.371 100 H HN 0.019 nan 8.280 nan 0.000 0.491 101 V N 0.968 120.756 119.914 -0.209 0.000 2.332 101 V HA -0.301 3.820 4.120 0.001 0.000 0.248 101 V C 2.779 178.773 176.094 -0.166 0.000 1.055 101 V CA 1.840 63.958 62.300 -0.303 0.000 1.038 101 V CB -1.407 30.267 31.823 -0.250 0.000 0.651 101 V HN 0.701 nan 8.190 nan 0.000 0.450 102 A N -0.944 121.837 122.820 -0.065 0.000 1.902 102 A HA -0.237 4.084 4.320 0.001 0.000 0.217 102 A C 2.497 179.948 177.584 -0.222 0.000 1.181 102 A CA 2.091 54.061 52.037 -0.112 0.000 0.623 102 A CB -0.872 18.066 19.000 -0.102 0.000 0.818 102 A HN 0.457 nan 8.150 nan 0.000 0.443 103 S N -0.339 115.257 115.700 -0.175 0.000 2.390 103 S HA -0.227 4.243 4.470 0.001 0.000 0.234 103 S C 1.825 176.349 174.600 -0.126 0.000 1.063 103 S CA 1.966 60.086 58.200 -0.134 0.000 1.108 103 S CB -0.522 62.615 63.200 -0.105 0.000 0.975 103 S HN 0.523 nan 8.310 nan 0.000 0.442 104 L N 0.735 121.822 121.223 -0.228 0.000 2.109 104 L HA -0.041 4.299 4.340 0.001 0.000 0.207 104 L C 2.262 179.080 176.870 -0.086 0.000 1.086 104 L CA 0.726 55.428 54.840 -0.231 0.000 0.760 104 L CB -0.561 41.213 42.059 -0.474 0.000 0.910 104 L HN 0.309 nan 8.230 nan 0.000 0.437 105 L N -0.907 120.305 121.223 -0.018 0.000 2.017 105 L HA -0.233 4.107 4.340 0.001 0.000 0.208 105 L C 2.742 179.727 176.870 0.191 0.000 1.073 105 L CA 1.270 56.183 54.840 0.121 0.000 0.745 105 L CB -0.876 41.277 42.059 0.155 0.000 0.894 105 L HN 0.314 nan 8.230 nan 0.000 0.432 106 H N -0.822 118.248 119.070 0.001 0.000 2.389 106 H HA -0.160 4.396 4.556 0.000 0.000 0.299 106 H C 1.883 177.206 175.328 -0.008 0.000 1.081 106 H CA 1.472 57.520 56.048 0.000 0.000 1.345 106 H CB -0.353 29.410 29.762 0.003 0.000 1.393 106 H HN 0.320 nan 8.280 nan 0.000 0.520 107 D N 0.135 120.597 120.400 0.104 0.000 2.144 107 D HA -0.125 4.515 4.640 0.001 0.000 0.199 107 D C 1.355 177.673 176.300 0.030 0.000 0.984 107 D CA 1.107 55.135 54.000 0.047 0.000 0.834 107 D CB -0.016 40.792 40.800 0.013 0.000 0.955 107 D HN 0.201 nan 8.370 nan 0.000 0.465 108 D N -0.623 119.794 120.400 0.028 0.000 2.219 108 D HA -0.088 4.553 4.640 0.001 0.000 0.205 108 D C 2.155 178.465 176.300 0.017 0.000 0.970 108 D CA 0.398 54.412 54.000 0.024 0.000 0.851 108 D CB 0.065 40.889 40.800 0.039 0.000 0.943 108 D HN 0.196 nan 8.370 nan 0.000 0.488 109 V N 0.900 120.824 119.914 0.017 0.000 2.346 109 V HA -0.090 4.030 4.120 0.001 0.000 0.244 109 V C 1.479 177.565 176.094 -0.013 0.000 1.037 109 V CA 0.575 62.870 62.300 -0.008 0.000 1.029 109 V CB -0.316 31.489 31.823 -0.031 0.000 0.663 109 V HN 0.095 nan 8.190 nan 0.000 0.454 110 L N 0.880 122.100 121.223 -0.006 0.000 2.492 110 L HA 0.084 4.425 4.340 0.001 0.000 0.280 110 L C 1.127 177.998 176.870 0.001 0.000 1.240 110 L CA 0.421 55.259 54.840 -0.002 0.000 0.831 110 L CB -0.254 41.811 42.059 0.010 0.000 1.100 110 L HN 0.306 nan 8.230 nan 0.000 0.505 111 D N -0.880 119.519 120.400 -0.002 0.000 3.028 111 D HA -0.183 4.457 4.640 0.001 0.000 0.207 111 D C -0.237 176.051 176.300 -0.019 0.000 1.100 111 D CA 1.253 55.251 54.000 -0.004 0.000 0.995 111 D CB -1.446 39.363 40.800 0.015 0.000 1.108 111 D HN 0.883 nan 8.370 nan 0.000 0.421 112 D N -0.421 119.966 120.400 -0.020 0.000 7.852 112 D HA 0.078 4.718 4.640 0.001 0.000 0.156 112 D C 0.418 176.705 176.300 -0.022 0.000 1.133 112 D CA 1.345 55.331 54.000 -0.023 0.000 0.907 112 D CB -0.378 40.403 40.800 -0.032 0.000 1.634 112 D HN 0.530 nan 8.370 nan 0.000 0.929 113 A N 2.082 124.899 122.820 -0.005 0.000 2.261 113 A HA 0.608 4.928 4.320 0.001 0.000 0.323 113 A C 0.680 178.271 177.584 0.011 0.000 1.107 113 A CA -0.636 51.406 52.037 0.007 0.000 0.883 113 A CB 1.116 20.131 19.000 0.024 0.000 1.251 113 A HN 0.390 nan 8.150 nan 0.000 0.502 114 D N -1.268 119.146 120.400 0.023 0.000 2.403 114 D HA 0.126 4.766 4.640 0.001 0.000 0.280 114 D C 0.069 176.398 176.300 0.049 0.000 1.091 114 D CA 1.491 55.507 54.000 0.026 0.000 0.884 114 D CB 0.637 41.449 40.800 0.020 0.000 1.427 114 D HN 0.702 nan 8.370 nan 0.000 0.504 115 T N -1.125 113.465 114.554 0.061 0.000 2.909 115 T HA 0.744 5.094 4.350 0.001 0.000 0.299 115 T C -0.684 174.074 174.700 0.097 0.000 1.073 115 T CA -0.902 61.249 62.100 0.086 0.000 0.999 115 T CB 3.194 72.103 68.868 0.067 0.000 1.098 115 T HN -0.084 nan 8.240 nan 0.000 0.477 116 R N 0.950 121.541 120.500 0.151 0.000 2.604 116 R HA 0.698 5.038 4.340 0.001 0.000 0.281 116 R C 0.381 176.765 176.300 0.139 0.000 1.020 116 R CA -0.474 55.694 56.100 0.114 0.000 0.899 116 R CB 1.210 31.596 30.300 0.143 0.000 1.205 116 R HN 0.974 nan 8.270 nan 0.000 0.450 117 R N 1.227 121.744 120.500 0.027 0.000 3.835 117 R HA -0.253 4.088 4.340 0.001 0.000 0.455 117 R C 0.629 176.962 176.300 0.054 0.000 0.241 117 R CA 1.737 57.852 56.100 0.025 0.000 1.439 117 R CB -1.554 28.769 30.300 0.038 0.000 0.987 117 R HN 0.844 nan 8.270 nan 0.000 0.570 118 G N 0.241 109.076 108.800 0.057 0.000 3.233 118 G HA2 0.425 4.386 3.960 0.001 0.000 0.227 118 G HA3 0.425 4.386 3.960 0.001 0.000 0.227 118 G C -0.359 174.571 174.900 0.049 0.000 1.175 118 G CA 0.277 45.399 45.100 0.037 0.000 0.781 118 G HN 0.170 nan 8.290 nan 0.000 0.542 119 V N -1.462 118.507 119.914 0.092 0.000 3.202 119 V HA 0.713 4.833 4.120 0.001 0.000 0.306 119 V C 0.678 176.867 176.094 0.158 0.000 1.283 119 V CA -0.613 61.750 62.300 0.105 0.000 1.065 119 V CB 1.594 33.456 31.823 0.065 0.000 1.079 119 V HN 0.183 nan 8.190 nan 0.000 0.448 120 G N 1.388 110.284 108.800 0.159 0.000 2.380 120 G HA2 0.376 4.336 3.960 0.001 0.000 0.242 120 G HA3 0.376 4.336 3.960 0.001 0.000 0.242 120 G C 0.332 175.337 174.900 0.176 0.000 1.298 120 G CA 0.626 45.809 45.100 0.138 0.000 0.878 120 G HN 1.050 nan 8.290 nan 0.000 0.542 121 S N 1.937 117.709 115.700 0.119 0.000 2.593 121 S HA 0.107 4.578 4.470 0.001 0.000 0.269 121 S C 1.352 175.916 174.600 -0.060 0.000 1.334 121 S CA -0.716 57.563 58.200 0.131 0.000 1.015 121 S CB 1.392 64.658 63.200 0.110 0.000 0.912 121 S HN 0.445 nan 8.310 nan 0.000 0.541 122 L N 2.254 123.406 121.223 -0.118 0.000 2.141 122 L HA -0.054 4.286 4.340 0.001 0.000 0.209 122 L C 2.201 178.961 176.870 -0.182 0.000 1.094 122 L CA 2.114 56.745 54.840 -0.347 0.000 0.763 122 L CB -1.223 40.645 42.059 -0.319 0.000 0.908 122 L HN 0.982 nan 8.230 nan 0.000 0.437 123 N N -2.173 116.481 118.700 -0.076 0.000 2.223 123 N HA -0.163 4.577 4.740 0.001 0.000 0.185 123 N C 1.425 176.900 175.510 -0.058 0.000 1.016 123 N CA 1.357 54.376 53.050 -0.053 0.000 0.863 123 N CB -0.378 38.096 38.487 -0.022 0.000 0.983 123 N HN 0.185 nan 8.380 nan 0.000 0.429 124 V N 0.165 120.044 119.914 -0.058 0.000 2.446 124 V HA -0.058 4.062 4.120 0.001 0.000 0.244 124 V C 2.336 178.388 176.094 -0.069 0.000 1.039 124 V CA 0.768 63.039 62.300 -0.049 0.000 1.045 124 V CB -0.029 31.779 31.823 -0.025 0.000 0.681 124 V HN 0.215 nan 8.190 nan 0.000 0.459 125 V N -0.709 119.136 119.914 -0.115 0.000 2.323 125 V HA -0.142 3.978 4.120 0.001 0.000 0.244 125 V C 2.026 178.040 176.094 -0.133 0.000 1.041 125 V CA 2.087 64.310 62.300 -0.129 0.000 1.025 125 V CB -0.352 31.349 31.823 -0.204 0.000 0.656 125 V HN 0.434 nan 8.190 nan 0.000 0.451 126 M N -1.564 117.933 119.600 -0.172 0.000 2.338 126 M HA 0.454 4.934 4.480 0.001 0.000 0.276 126 M C 0.803 177.047 176.300 -0.094 0.000 1.057 126 M CA 0.787 56.007 55.300 -0.134 0.000 1.079 126 M CB 1.453 33.952 32.600 -0.170 0.000 1.547 126 M HN 0.502 nan 8.290 nan 0.000 0.549 127 G N 0.766 109.514 108.800 -0.088 0.000 2.497 127 G HA2 -0.174 3.787 3.960 0.001 0.000 0.686 127 G HA3 -0.174 3.787 3.960 0.001 0.000 0.686 127 G C -0.344 174.525 174.900 -0.052 0.000 1.288 127 G CA -0.699 44.365 45.100 -0.060 0.000 0.899 127 G HN 0.147 nan 8.290 nan 0.000 0.608 128 N N -0.075 118.600 118.700 -0.041 0.000 2.084 128 N HA -0.083 4.658 4.740 0.001 0.000 0.190 128 N C 2.156 177.646 175.510 -0.034 0.000 1.030 128 N CA 1.533 54.561 53.050 -0.036 0.000 0.849 128 N CB -0.208 38.257 38.487 -0.037 0.000 1.012 128 N HN 0.637 nan 8.380 nan 0.000 0.423 129 K N 0.232 120.613 120.400 -0.032 0.000 2.025 129 K HA -0.024 4.296 4.320 0.001 0.000 0.207 129 K C 1.849 178.441 176.600 -0.013 0.000 1.049 129 K CA 0.873 57.145 56.287 -0.025 0.000 0.933 129 K CB 0.014 32.501 32.500 -0.023 0.000 0.714 129 K HN -0.011 nan 8.250 nan 0.000 0.438 130 M N 0.788 120.373 119.600 -0.025 0.000 2.149 130 M HA -0.141 4.340 4.480 0.001 0.000 0.261 130 M C 2.268 178.566 176.300 -0.004 0.000 1.064 130 M CA 1.367 56.651 55.300 -0.027 0.000 1.102 130 M CB -1.062 31.504 32.600 -0.057 0.000 1.369 130 M HN 0.064 nan 8.290 nan 0.000 0.408 131 S N 0.039 115.737 115.700 -0.004 0.000 2.356 131 S HA -0.091 4.379 4.470 0.001 0.000 0.223 131 S C 2.077 176.754 174.600 0.128 0.000 1.032 131 S CA 1.228 59.454 58.200 0.043 0.000 1.005 131 S CB -0.128 63.089 63.200 0.028 0.000 0.867 131 S HN 0.285 nan 8.310 nan 0.000 0.449 132 V N 1.884 121.845 119.914 0.077 0.000 2.427 132 V HA -0.092 4.029 4.120 0.001 0.000 0.248 132 V C 2.100 178.318 176.094 0.206 0.000 1.051 132 V CA 1.337 63.688 62.300 0.085 0.000 1.048 132 V CB -0.575 31.185 31.823 -0.106 0.000 0.666 132 V HN 0.417 nan 8.190 nan 0.000 0.456 133 L N -0.028 121.264 121.223 0.115 0.000 2.056 133 L HA -0.100 4.240 4.340 0.001 0.000 0.207 133 L C 2.762 179.730 176.870 0.164 0.000 1.078 133 L CA 1.452 56.364 54.840 0.119 0.000 0.749 133 L CB -0.854 41.240 42.059 0.059 0.000 0.901 133 L HN 0.351 nan 8.230 nan 0.000 0.433 134 A N 0.549 123.447 122.820 0.130 0.000 1.908 134 A HA -0.161 4.159 4.320 0.001 0.000 0.218 134 A C 2.394 180.117 177.584 0.231 0.000 1.181 134 A CA 1.871 54.001 52.037 0.155 0.000 0.627 134 A CB -1.254 17.805 19.000 0.099 0.000 0.818 134 A HN 0.453 nan 8.150 nan 0.000 0.445 135 G N -0.285 108.629 108.800 0.191 0.000 2.418 135 G HA2 -0.225 3.735 3.960 0.001 0.000 0.217 135 G HA3 -0.225 3.735 3.960 0.001 0.000 0.217 135 G C 1.128 176.044 174.900 0.028 0.000 1.158 135 G CA 1.217 46.332 45.100 0.025 0.000 0.771 135 G HN 0.472 nan 8.290 nan 0.000 0.545 136 D N 0.021 120.513 120.400 0.154 0.000 2.117 136 D HA -0.093 4.548 4.640 0.001 0.000 0.198 136 D C 1.950 178.324 176.300 0.124 0.000 0.982 136 D CA 0.428 54.507 54.000 0.131 0.000 0.828 136 D CB -0.454 40.444 40.800 0.164 0.000 0.967 136 D HN 0.300 nan 8.370 nan 0.000 0.464 137 F N 1.441 121.418 119.950 0.044 0.000 2.065 137 F HA -0.189 4.339 4.527 0.001 0.000 0.298 137 F C 2.108 177.927 175.800 0.032 0.000 1.112 137 F CA 1.338 59.360 58.000 0.036 0.000 1.212 137 F CB -0.308 38.718 39.000 0.043 0.000 0.975 137 F HN -0.115 nan 8.300 nan 0.000 0.476 138 L N -0.218 121.100 121.223 0.159 0.000 2.083 138 L HA -0.229 4.111 4.340 0.001 0.000 0.209 138 L C 2.565 179.407 176.870 -0.046 0.000 1.083 138 L CA 0.906 55.783 54.840 0.062 0.000 0.752 138 L CB -0.676 41.508 42.059 0.208 0.000 0.899 138 L HN 0.325 nan 8.230 nan 0.000 0.433 139 L N -0.444 120.756 121.223 -0.037 0.000 2.093 139 L HA -0.179 4.161 4.340 0.001 0.000 0.208 139 L C 2.856 179.677 176.870 -0.082 0.000 1.085 139 L CA 1.758 56.568 54.840 -0.050 0.000 0.755 139 L CB -0.160 41.876 42.059 -0.039 0.000 0.904 139 L HN 0.456 nan 8.230 nan 0.000 0.435 140 S N -0.562 115.066 115.700 -0.120 0.000 2.355 140 S HA -0.175 4.295 4.470 0.001 0.000 0.222 140 S C 2.047 176.526 174.600 -0.201 0.000 1.031 140 S CA 0.407 58.520 58.200 -0.146 0.000 0.993 140 S CB -0.374 62.735 63.200 -0.151 0.000 0.859 140 S HN 0.369 nan 8.310 nan 0.000 0.453 141 R N 1.706 122.012 120.500 -0.324 0.000 2.120 141 R HA 0.141 4.482 4.340 0.001 0.000 0.234 141 R C 2.614 178.818 176.300 -0.161 0.000 1.123 141 R CA 1.259 57.185 56.100 -0.291 0.000 0.975 141 R CB -1.471 28.593 30.300 -0.393 0.000 0.866 141 R HN 0.645 nan 8.270 nan 0.000 0.446 142 A N 0.272 123.020 122.820 -0.120 0.000 1.898 142 A HA -0.140 4.180 4.320 0.001 0.000 0.216 142 A C 2.579 180.128 177.584 -0.058 0.000 1.181 142 A CA 1.338 53.335 52.037 -0.066 0.000 0.620 142 A CB -0.706 18.272 19.000 -0.037 0.000 0.819 142 A HN 0.372 nan 8.150 nan 0.000 0.442 143 C N -0.960 118.302 119.300 -0.064 0.000 2.453 143 C HA 0.035 4.495 4.460 0.001 0.000 0.277 143 C C 3.021 177.979 174.990 -0.053 0.000 1.262 143 C CA 0.491 59.478 59.018 -0.051 0.000 1.718 143 C CB -1.618 26.093 27.740 -0.049 0.000 2.031 143 C HN 0.693 nan 8.230 nan 0.000 0.480 144 G N 0.765 109.523 108.800 -0.070 0.000 2.491 144 G HA2 -0.181 3.780 3.960 0.001 0.000 0.218 144 G HA3 -0.181 3.780 3.960 0.001 0.000 0.218 144 G C 1.906 176.774 174.900 -0.054 0.000 1.180 144 G CA 1.367 46.428 45.100 -0.066 0.000 0.774 144 G HN 0.633 nan 8.290 nan 0.000 0.562 145 A N 0.358 123.143 122.820 -0.059 0.000 1.908 145 A HA 0.036 4.356 4.320 0.001 0.000 0.218 145 A C 2.488 180.053 177.584 -0.032 0.000 1.181 145 A CA 1.525 53.535 52.037 -0.045 0.000 0.627 145 A CB -0.427 18.544 19.000 -0.048 0.000 0.818 145 A HN 0.382 nan 8.150 nan 0.000 0.445 146 L N -1.012 120.192 121.223 -0.030 0.000 2.056 146 L HA -0.181 4.159 4.340 0.001 0.000 0.207 146 L C 3.087 179.946 176.870 -0.020 0.000 1.078 146 L CA 1.044 55.871 54.840 -0.021 0.000 0.749 146 L CB -0.450 41.597 42.059 -0.020 0.000 0.901 146 L HN 0.444 nan 8.230 nan 0.000 0.433 147 A N -0.195 122.611 122.820 -0.024 0.000 1.930 147 A HA -0.113 4.207 4.320 0.001 0.000 0.217 147 A C 2.452 180.024 177.584 -0.018 0.000 1.175 147 A CA 1.498 53.522 52.037 -0.021 0.000 0.627 147 A CB -0.625 18.360 19.000 -0.024 0.000 0.815 147 A HN 0.390 nan 8.150 nan 0.000 0.443 148 A N -0.521 122.286 122.820 -0.021 0.000 2.067 148 A HA 0.101 4.421 4.320 0.001 0.000 0.219 148 A C 1.939 179.514 177.584 -0.015 0.000 1.158 148 A CA 1.063 53.088 52.037 -0.019 0.000 0.661 148 A CB -0.482 18.505 19.000 -0.022 0.000 0.801 148 A HN 0.467 nan 8.150 nan 0.000 0.452 149 L N -1.575 119.640 121.223 -0.014 0.000 2.478 149 L HA -0.021 4.319 4.340 0.001 0.000 0.223 149 L C 0.582 177.447 176.870 -0.008 0.000 1.140 149 L CA 0.588 55.422 54.840 -0.010 0.000 0.842 149 L CB -0.227 41.827 42.059 -0.008 0.000 0.953 149 L HN 0.369 nan 8.230 nan 0.000 0.452 150 K N 0.335 120.730 120.400 -0.010 0.000 3.016 150 K HA -0.225 4.096 4.320 0.001 0.000 0.262 150 K C 0.067 176.664 176.600 -0.006 0.000 1.043 150 K CA 0.482 56.764 56.287 -0.008 0.000 0.761 150 K CB -1.542 30.953 32.500 -0.008 0.000 1.230 150 K HN 0.270 nan 8.250 nan 0.000 0.485 151 N N 0.541 119.238 118.700 -0.006 0.000 2.483 151 N HA 0.098 4.838 4.740 0.001 0.000 0.267 151 N C 0.783 176.290 175.510 -0.004 0.000 0.998 151 N CA 0.262 53.310 53.050 -0.004 0.000 0.918 151 N CB 1.416 39.902 38.487 -0.002 0.000 1.215 151 N HN 0.164 nan 8.380 nan 0.000 0.500 152 T N 0.013 114.564 114.554 -0.005 0.000 2.904 152 T HA -0.052 4.298 4.350 0.001 0.000 0.267 152 T C 1.271 175.969 174.700 -0.005 0.000 1.059 152 T CA 0.942 63.039 62.100 -0.006 0.000 1.137 152 T CB 0.062 68.926 68.868 -0.007 0.000 0.879 152 T HN 0.537 nan 8.240 nan 0.000 0.467 153 E N 0.437 120.635 120.200 -0.003 0.000 2.072 153 E HA -0.068 4.282 4.350 0.001 0.000 0.191 153 E C 2.235 178.837 176.600 0.004 0.000 0.985 153 E CA 0.884 57.283 56.400 -0.001 0.000 0.801 153 E CB -0.061 29.639 29.700 -0.000 0.000 0.750 153 E HN 0.393 nan 8.360 nan 0.000 0.452 154 V N 0.594 120.511 119.914 0.005 0.000 2.343 154 V HA -0.238 3.882 4.120 0.001 0.000 0.247 154 V C 2.424 178.521 176.094 0.004 0.000 1.051 154 V CA 1.234 63.539 62.300 0.010 0.000 1.036 154 V CB -0.291 31.537 31.823 0.008 0.000 0.654 154 V HN 0.158 nan 8.190 nan 0.000 0.451 155 V N 0.518 120.430 119.914 -0.002 0.000 2.252 155 V HA -0.340 3.780 4.120 0.001 0.000 0.249 155 V C 2.739 178.827 176.094 -0.009 0.000 1.056 155 V CA 2.346 64.641 62.300 -0.008 0.000 1.022 155 V CB -1.288 30.529 31.823 -0.011 0.000 0.641 155 V HN 0.579 nan 8.190 nan 0.000 0.445 156 A N -0.533 122.282 122.820 -0.009 0.000 1.940 156 A HA -0.169 4.152 4.320 0.001 0.000 0.219 156 A C 2.223 179.800 177.584 -0.011 0.000 1.176 156 A CA 1.927 53.956 52.037 -0.013 0.000 0.631 156 A CB -0.539 18.455 19.000 -0.011 0.000 0.814 156 A HN 0.528 nan 8.150 nan 0.000 0.446 157 L N -1.212 120.015 121.223 0.006 0.000 2.056 157 L HA -0.130 4.210 4.340 0.001 0.000 0.207 157 L C 2.493 179.375 176.870 0.019 0.000 1.078 157 L CA 0.982 55.839 54.840 0.028 0.000 0.749 157 L CB -0.422 41.671 42.059 0.056 0.000 0.901 157 L HN 0.343 nan 8.230 nan 0.000 0.433 158 L N -0.648 120.580 121.223 0.008 0.000 2.179 158 L HA -0.068 4.273 4.340 0.001 0.000 0.208 158 L C 2.742 179.598 176.870 -0.024 0.000 1.096 158 L CA 0.853 55.692 54.840 -0.001 0.000 0.779 158 L CB -0.517 41.543 42.059 0.003 0.000 0.922 158 L HN 0.175 nan 8.230 nan 0.000 0.443 159 A N -0.843 121.959 122.820 -0.031 0.000 2.015 159 A HA -0.169 4.151 4.320 0.001 0.000 0.219 159 A C 2.345 179.880 177.584 -0.081 0.000 1.163 159 A CA 2.112 54.123 52.037 -0.044 0.000 0.646 159 A CB -0.716 18.262 19.000 -0.037 0.000 0.806 159 A HN 0.348 nan 8.150 nan 0.000 0.448 160 T N 0.104 114.594 114.554 -0.106 0.000 2.701 160 T HA 0.016 4.367 4.350 0.001 0.000 0.263 160 T C 2.310 176.813 174.700 -0.328 0.000 1.040 160 T CA 1.516 63.474 62.100 -0.236 0.000 1.147 160 T CB -0.473 68.279 68.868 -0.193 0.000 0.865 160 T HN 0.598 nan 8.240 nan 0.000 0.426 161 A N 1.160 123.896 122.820 -0.140 0.000 1.903 161 A HA -0.138 4.182 4.320 0.001 0.000 0.219 161 A C 2.572 180.138 177.584 -0.030 0.000 1.191 161 A CA 1.923 53.932 52.037 -0.045 0.000 0.638 161 A CB -1.265 17.733 19.000 -0.002 0.000 0.823 161 A HN 0.353 nan 8.150 nan 0.000 0.451 162 V N -0.048 119.841 119.914 -0.042 0.000 2.287 162 V HA -0.324 3.797 4.120 0.001 0.000 0.248 162 V C 2.430 178.510 176.094 -0.023 0.000 1.053 162 V CA 2.459 64.744 62.300 -0.025 0.000 1.027 162 V CB -0.980 30.827 31.823 -0.027 0.000 0.646 162 V HN 0.662 nan 8.190 nan 0.000 0.447 163 E N -0.882 119.280 120.200 -0.062 0.000 2.085 163 E HA -0.252 4.098 4.350 0.001 0.000 0.194 163 E C 2.117 178.726 176.600 0.014 0.000 0.994 163 E CA 1.734 58.103 56.400 -0.051 0.000 0.801 163 E CB -0.240 29.404 29.700 -0.093 0.000 0.743 163 E HN 0.758 nan 8.360 nan 0.000 0.453 164 H N 0.075 119.113 119.070 -0.053 0.000 2.389 164 H HA -0.042 4.514 4.556 0.001 0.000 0.299 164 H C 2.332 177.632 175.328 -0.047 0.000 1.081 164 H CA 0.480 56.492 56.048 -0.060 0.000 1.345 164 H CB 0.127 29.936 29.762 0.079 0.000 1.393 164 H HN 0.080 nan 8.280 nan 0.000 0.520 165 L N 0.191 121.470 121.223 0.092 0.000 2.013 165 L HA -0.224 4.117 4.340 0.001 0.000 0.212 165 L C 2.451 179.336 176.870 0.025 0.000 1.073 165 L CA 1.024 55.889 54.840 0.043 0.000 0.753 165 L CB -0.340 41.735 42.059 0.026 0.000 0.890 165 L HN 0.162 nan 8.230 nan 0.000 0.432 166 V N -0.893 119.030 119.914 0.015 0.000 2.427 166 V HA -0.259 3.861 4.120 0.001 0.000 0.248 166 V C 2.482 178.563 176.094 -0.021 0.000 1.051 166 V CA 2.240 64.545 62.300 0.007 0.000 1.048 166 V CB -0.790 31.037 31.823 0.006 0.000 0.666 166 V HN 0.506 nan 8.190 nan 0.000 0.456 167 T N 0.374 114.885 114.554 -0.071 0.000 2.777 167 T HA -0.080 4.271 4.350 0.001 0.000 0.266 167 T C 1.964 176.607 174.700 -0.096 0.000 1.040 167 T CA 1.442 63.444 62.100 -0.164 0.000 1.141 167 T CB -0.603 68.001 68.868 -0.440 0.000 0.868 167 T HN 0.602 nan 8.240 nan 0.000 0.444 168 G N 1.190 109.978 108.800 -0.020 0.000 2.421 168 G HA2 -0.237 3.723 3.960 0.001 0.000 0.216 168 G HA3 -0.237 3.723 3.960 0.001 0.000 0.216 168 G C 1.496 176.411 174.900 0.025 0.000 1.171 168 G CA 1.108 46.233 45.100 0.042 0.000 0.775 168 G HN 0.476 nan 8.290 nan 0.000 0.543 169 E N 0.234 120.448 120.200 0.023 0.000 2.077 169 E HA -0.073 4.278 4.350 0.001 0.000 0.193 169 E C 2.653 179.274 176.600 0.035 0.000 0.989 169 E CA 1.686 58.105 56.400 0.032 0.000 0.800 169 E CB -0.415 29.306 29.700 0.034 0.000 0.746 169 E HN 0.357 nan 8.360 nan 0.000 0.452 170 T N 0.159 114.727 114.554 0.024 0.000 2.857 170 T HA -0.070 4.280 4.350 0.001 0.000 0.266 170 T C 1.826 176.560 174.700 0.056 0.000 1.048 170 T CA 1.265 63.382 62.100 0.028 0.000 1.139 170 T CB -0.175 68.698 68.868 0.008 0.000 0.874 170 T HN 0.168 nan 8.240 nan 0.000 0.455 171 M N 0.753 120.389 119.600 0.060 0.000 2.213 171 M HA -0.082 4.398 4.480 0.001 0.000 0.263 171 M C 2.404 178.835 176.300 0.218 0.000 1.062 171 M CA 1.408 56.787 55.300 0.132 0.000 1.105 171 M CB -0.261 32.337 32.600 -0.002 0.000 1.385 171 M HN 0.270 nan 8.290 nan 0.000 0.417 172 E N 0.625 120.908 120.200 0.139 0.000 2.072 172 E HA -0.151 4.200 4.350 0.001 0.000 0.191 172 E C 1.710 178.372 176.600 0.103 0.000 0.985 172 E CA 1.092 57.575 56.400 0.138 0.000 0.801 172 E CB 0.056 29.814 29.700 0.097 0.000 0.750 172 E HN 0.484 nan 8.360 nan 0.000 0.452 173 I N -0.550 120.066 120.570 0.077 0.000 3.059 173 I HA -0.099 4.071 4.170 0.001 0.000 0.270 173 I C 2.007 178.148 176.117 0.041 0.000 1.238 173 I CA 0.699 62.028 61.300 0.048 0.000 1.478 173 I CB 0.364 38.385 38.000 0.036 0.000 1.097 173 I HN 0.052 nan 8.210 nan 0.000 0.455 174 T N -0.478 114.116 114.554 0.067 0.000 3.003 174 T HA 0.096 4.446 4.350 0.001 0.000 0.261 174 T C 0.809 175.539 174.700 0.050 0.000 1.003 174 T CA 0.003 62.136 62.100 0.055 0.000 0.917 174 T CB 0.057 68.962 68.868 0.062 0.000 1.084 174 T HN 0.364 nan 8.240 nan 0.000 0.522 175 S N 2.501 118.235 115.700 0.056 0.000 2.599 175 S HA 0.094 4.565 4.470 0.001 0.000 0.303 175 S C 0.549 175.055 174.600 -0.156 0.000 1.267 175 S CA -0.258 57.870 58.200 -0.119 0.000 1.055 175 S CB 0.221 63.210 63.200 -0.352 0.000 0.790 175 S HN 0.556 nan 8.310 nan 0.000 0.500 176 S N 2.851 118.445 115.700 -0.176 0.000 2.572 176 S HA 0.113 4.584 4.470 0.001 0.000 0.279 176 S C 1.309 175.775 174.600 -0.223 0.000 1.341 176 S CA -0.065 58.048 58.200 -0.146 0.000 1.043 176 S CB 0.420 63.556 63.200 -0.107 0.000 0.887 176 S HN 0.753 nan 8.310 nan 0.000 0.516 177 T N 3.334 117.785 114.554 -0.172 0.000 2.620 177 T HA -0.233 4.117 4.350 0.001 0.000 0.267 177 T C 2.156 176.699 174.700 -0.261 0.000 1.044 177 T CA 2.269 64.244 62.100 -0.209 0.000 1.161 177 T CB -1.088 67.721 68.868 -0.097 0.000 0.862 177 T HN 0.937 nan 8.240 nan 0.000 0.438 178 A N 0.791 123.520 122.820 -0.151 0.000 1.978 178 A HA 0.109 4.429 4.320 0.001 0.000 0.220 178 A C 2.404 179.894 177.584 -0.157 0.000 1.170 178 A CA 1.988 53.967 52.037 -0.098 0.000 0.636 178 A CB -0.732 18.238 19.000 -0.050 0.000 0.810 178 A HN 0.568 nan 8.150 nan 0.000 0.448 179 A N -1.858 120.796 122.820 -0.277 0.000 2.195 179 A HA 0.173 4.493 4.320 0.001 0.000 0.210 179 A C 1.948 179.147 177.584 -0.642 0.000 1.165 179 A CA 0.557 52.360 52.037 -0.390 0.000 0.806 179 A CB -0.248 18.495 19.000 -0.428 0.000 0.847 179 A HN 0.238 nan 8.150 nan 0.000 0.482 180 R N -0.656 119.451 120.500 -0.656 0.000 2.241 180 R HA -0.073 4.267 4.340 0.001 0.000 0.224 180 R C -0.071 175.946 176.300 -0.473 0.000 1.101 180 R CA 0.997 56.710 56.100 -0.645 0.000 0.995 180 R CB -0.578 29.279 30.300 -0.739 0.000 0.870 180 R HN 0.608 nan 8.270 nan 0.000 0.463 181 Y N -0.809 119.422 120.300 -0.114 0.000 2.607 181 Y HA 0.275 4.826 4.550 0.000 0.000 0.266 181 Y C 0.465 176.330 175.900 -0.059 0.000 1.178 181 Y CA -0.824 57.231 58.100 -0.075 0.000 1.226 181 Y CB -0.095 38.324 38.460 -0.068 0.000 1.144 181 Y HN -0.113 nan 8.280 nan 0.000 0.528 182 S N -0.961 114.781 115.700 0.069 0.000 2.489 182 S HA 0.288 4.759 4.470 0.001 0.000 0.291 182 S C 1.073 175.739 174.600 0.109 0.000 1.151 182 S CA -0.731 57.516 58.200 0.077 0.000 1.082 182 S CB 1.458 64.705 63.200 0.078 0.000 1.019 182 S HN 0.090 nan 8.310 nan 0.000 0.492 183 M N 1.544 121.160 119.600 0.026 0.000 2.229 183 M HA -0.063 4.417 4.480 0.001 0.000 0.264 183 M C 0.817 177.183 176.300 0.111 0.000 1.063 183 M CA 1.243 56.547 55.300 0.007 0.000 1.114 183 M CB -1.314 31.174 32.600 -0.186 0.000 1.387 183 M HN 0.738 nan 8.290 nan 0.000 0.420 184 D N -0.897 119.566 120.400 0.105 0.000 2.117 184 D HA -0.192 4.448 4.640 0.001 0.000 0.197 184 D C 1.810 178.177 176.300 0.111 0.000 0.987 184 D CA 1.143 55.200 54.000 0.095 0.000 0.829 184 D CB -0.436 40.412 40.800 0.081 0.000 0.961 184 D HN 0.411 nan 8.370 nan 0.000 0.460 185 Y N -0.132 120.195 120.300 0.046 0.000 2.163 185 Y HA -0.291 4.259 4.550 0.000 0.000 0.288 185 Y C 2.342 178.276 175.900 0.057 0.000 1.136 185 Y CA 1.369 59.498 58.100 0.048 0.000 1.147 185 Y CB -0.356 38.133 38.460 0.048 0.000 0.987 185 Y HN -0.044 nan 8.280 nan 0.000 0.509 186 Y N -0.178 120.236 120.300 0.191 0.000 2.165 186 Y HA -0.305 4.245 4.550 0.000 0.000 0.286 186 Y C 2.107 178.004 175.900 -0.005 0.000 1.155 186 Y CA 1.903 60.061 58.100 0.097 0.000 1.164 186 Y CB -0.323 38.172 38.460 0.058 0.000 0.978 186 Y HN 0.128 nan 8.280 nan 0.000 0.513 187 M N -0.036 119.543 119.600 -0.036 0.000 2.229 187 M HA -0.193 4.287 4.480 0.001 0.000 0.264 187 M C 2.065 178.239 176.300 -0.210 0.000 1.063 187 M CA 1.306 56.531 55.300 -0.125 0.000 1.114 187 M CB -1.160 31.441 32.600 0.003 0.000 1.387 187 M HN 0.339 nan 8.290 nan 0.000 0.420 188 Q N 0.447 120.111 119.800 -0.228 0.000 2.020 188 Q HA -0.198 4.142 4.340 0.001 0.000 0.202 188 Q C 2.106 177.881 176.000 -0.375 0.000 0.982 188 Q CA 1.570 57.168 55.803 -0.342 0.000 0.838 188 Q CB -0.432 28.126 28.738 -0.299 0.000 0.899 188 Q HN 0.560 nan 8.270 nan 0.000 0.423 189 K N -0.203 120.002 120.400 -0.324 0.000 2.103 189 K HA -0.122 4.198 4.320 0.001 0.000 0.207 189 K C 1.869 178.338 176.600 -0.218 0.000 1.048 189 K CA 1.695 57.854 56.287 -0.213 0.000 0.930 189 K CB 0.027 32.395 32.500 -0.220 0.000 0.716 189 K HN 0.103 nan 8.250 nan 0.000 0.444 190 T N 0.285 114.635 114.554 -0.340 0.000 2.777 190 T HA -0.157 4.193 4.350 0.001 0.000 0.266 190 T C 1.457 176.032 174.700 -0.209 0.000 1.040 190 T CA 1.309 63.228 62.100 -0.302 0.000 1.141 190 T CB -0.483 68.146 68.868 -0.398 0.000 0.868 190 T HN 0.353 nan 8.240 nan 0.000 0.444 191 Y N 1.232 121.333 120.300 -0.333 0.000 2.070 191 Y HA -0.252 4.298 4.550 0.001 0.000 0.280 191 Y C 2.140 177.894 175.900 -0.244 0.000 1.148 191 Y CA 1.137 59.036 58.100 -0.334 0.000 1.125 191 Y CB -0.749 37.433 38.460 -0.463 0.000 0.975 191 Y HN 0.175 nan 8.280 nan 0.000 0.492 192 Y N 0.646 120.746 120.300 -0.333 0.000 2.097 192 Y HA -0.239 4.312 4.550 0.000 0.000 0.282 192 Y C 2.712 178.454 175.900 -0.263 0.000 1.152 192 Y CA 1.975 59.853 58.100 -0.370 0.000 1.136 192 Y CB -0.971 37.353 38.460 -0.225 0.000 0.975 192 Y HN 0.139 nan 8.280 nan 0.000 0.498 193 K N -1.125 119.256 120.400 -0.032 0.000 2.155 193 K HA -0.088 4.232 4.320 0.001 0.000 0.203 193 K C 1.060 177.619 176.600 -0.067 0.000 1.052 193 K CA 1.799 58.066 56.287 -0.033 0.000 0.948 193 K CB 0.104 32.589 32.500 -0.025 0.000 0.728 193 K HN 0.337 nan 8.250 nan 0.000 0.448 194 T N -1.212 113.263 114.554 -0.132 0.000 3.232 194 T HA 0.201 4.551 4.350 0.001 0.000 0.259 194 T C 1.619 176.214 174.700 -0.174 0.000 0.987 194 T CA 0.272 62.306 62.100 -0.110 0.000 1.096 194 T CB 0.038 68.872 68.868 -0.057 0.000 1.131 194 T HN 0.183 nan 8.240 nan 0.000 0.445 195 A N 1.439 124.110 122.820 -0.247 0.000 1.968 195 A HA 0.043 4.363 4.320 0.001 0.000 0.217 195 A C 2.428 179.791 177.584 -0.369 0.000 1.169 195 A CA 1.945 53.835 52.037 -0.246 0.000 0.638 195 A CB -0.814 18.131 19.000 -0.092 0.000 0.812 195 A HN 0.410 nan 8.150 nan 0.000 0.446 196 S N -0.493 114.802 115.700 -0.676 0.000 2.368 196 S HA -0.149 4.321 4.470 0.001 0.000 0.225 196 S C 1.930 176.436 174.600 -0.157 0.000 1.030 196 S CA 1.524 59.374 58.200 -0.584 0.000 0.999 196 S CB -0.435 62.445 63.200 -0.534 0.000 0.844 196 S HN 0.484 nan 8.310 nan 0.000 0.459 197 L N 1.441 122.586 121.223 -0.130 0.000 2.083 197 L HA 0.105 4.446 4.340 0.001 0.000 0.209 197 L C 1.965 178.797 176.870 -0.063 0.000 1.083 197 L CA 1.674 56.478 54.840 -0.060 0.000 0.752 197 L CB -0.551 41.477 42.059 -0.051 0.000 0.899 197 L HN 0.447 nan 8.230 nan 0.000 0.433 198 I N -1.141 119.365 120.570 -0.107 0.000 2.277 198 I HA -0.212 3.958 4.170 0.001 0.000 0.243 198 I C 2.575 178.638 176.117 -0.091 0.000 1.094 198 I CA 1.141 62.383 61.300 -0.096 0.000 1.393 198 I CB -0.598 37.326 38.000 -0.126 0.000 1.078 198 I HN 0.388 nan 8.210 nan 0.000 0.417 199 S N 1.112 116.710 115.700 -0.170 0.000 2.356 199 S HA -0.182 4.288 4.470 0.001 0.000 0.223 199 S C 1.873 176.441 174.600 -0.054 0.000 1.032 199 S CA 1.311 59.313 58.200 -0.329 0.000 1.005 199 S CB -0.690 62.027 63.200 -0.804 0.000 0.867 199 S HN 0.403 nan 8.310 nan 0.000 0.449 200 N N 2.143 120.901 118.700 0.096 0.000 2.188 200 N HA -0.067 4.673 4.740 0.001 0.000 0.184 200 N C 2.165 177.752 175.510 0.129 0.000 1.018 200 N CA 1.714 54.895 53.050 0.218 0.000 0.858 200 N CB -0.516 38.084 38.487 0.190 0.000 0.989 200 N HN 0.756 nan 8.380 nan 0.000 0.426 201 S N 0.182 115.921 115.700 0.065 0.000 2.383 201 S HA -0.070 4.400 4.470 0.001 0.000 0.227 201 S C 2.510 177.143 174.600 0.055 0.000 1.026 201 S CA 0.619 58.847 58.200 0.047 0.000 0.981 201 S CB -0.748 62.465 63.200 0.022 0.000 0.818 201 S HN 0.320 nan 8.310 nan 0.000 0.472 202 C N 1.973 121.308 119.300 0.060 0.000 2.413 202 C HA 0.005 4.466 4.460 0.001 0.000 0.276 202 C C 2.860 177.911 174.990 0.101 0.000 1.236 202 C CA 1.164 60.226 59.018 0.073 0.000 1.735 202 C CB -1.023 26.768 27.740 0.086 0.000 2.031 202 C HN 0.676 nan 8.230 nan 0.000 0.474 203 K N 0.671 121.169 120.400 0.163 0.000 2.097 203 K HA -0.139 4.181 4.320 0.001 0.000 0.206 203 K C 2.087 178.751 176.600 0.107 0.000 1.049 203 K CA 1.500 57.898 56.287 0.186 0.000 0.933 203 K CB -0.254 32.432 32.500 0.310 0.000 0.717 203 K HN 0.452 nan 8.250 nan 0.000 0.442 204 A N 0.498 123.372 122.820 0.090 0.000 1.933 204 A HA -0.110 4.210 4.320 0.001 0.000 0.218 204 A C 2.196 179.803 177.584 0.039 0.000 1.175 204 A CA 1.426 53.497 52.037 0.055 0.000 0.628 204 A CB -0.536 18.492 19.000 0.046 0.000 0.814 204 A HN 0.164 nan 8.150 nan 0.000 0.444 205 V N -0.278 119.659 119.914 0.038 0.000 2.343 205 V HA -0.248 3.872 4.120 0.001 0.000 0.247 205 V C 3.033 179.138 176.094 0.019 0.000 1.051 205 V CA 1.972 64.286 62.300 0.023 0.000 1.036 205 V CB -1.028 30.805 31.823 0.017 0.000 0.654 205 V HN 0.623 nan 8.190 nan 0.000 0.451 206 A N -0.589 122.249 122.820 0.030 0.000 1.898 206 A HA -0.128 4.192 4.320 0.001 0.000 0.216 206 A C 2.373 179.969 177.584 0.021 0.000 1.181 206 A CA 1.795 53.847 52.037 0.025 0.000 0.620 206 A CB -0.592 18.432 19.000 0.039 0.000 0.819 206 A HN 0.319 nan 8.150 nan 0.000 0.442 207 V N -0.110 119.820 119.914 0.026 0.000 2.343 207 V HA -0.227 3.893 4.120 0.001 0.000 0.247 207 V C 2.491 178.591 176.094 0.011 0.000 1.051 207 V CA 1.771 64.082 62.300 0.018 0.000 1.036 207 V CB -0.735 31.101 31.823 0.021 0.000 0.654 207 V HN 0.483 nan 8.190 nan 0.000 0.451 208 L N 0.944 122.173 121.223 0.011 0.000 2.043 208 L HA -0.198 4.142 4.340 0.001 0.000 0.212 208 L C 2.768 179.640 176.870 0.003 0.000 1.075 208 L CA 2.793 57.637 54.840 0.006 0.000 0.752 208 L CB -1.470 40.593 42.059 0.006 0.000 0.891 208 L HN 0.667 nan 8.230 nan 0.000 0.432 209 T N -3.441 111.115 114.554 0.003 0.000 3.118 209 T HA 0.151 4.502 4.350 0.001 0.000 0.260 209 T C 1.411 176.111 174.700 -0.000 0.000 1.139 209 T CA 0.580 62.680 62.100 0.000 0.000 1.085 209 T CB -0.414 68.453 68.868 -0.002 0.000 0.934 209 T HN 0.521 nan 8.240 nan 0.000 0.518 210 G N 0.709 109.510 108.800 0.001 0.000 2.198 210 G HA2 -0.268 3.692 3.960 0.001 0.000 0.260 210 G HA3 -0.268 3.692 3.960 0.001 0.000 0.260 210 G C -0.162 174.738 174.900 0.000 0.000 1.025 210 G CA 0.378 45.479 45.100 0.000 0.000 0.769 210 G HN 0.818 nan 8.290 nan 0.000 0.507 211 Q N 0.269 120.070 119.800 0.001 0.000 2.407 211 Q HA 0.620 4.960 4.340 0.001 0.000 0.214 211 Q C 1.410 177.411 176.000 0.002 0.000 1.043 211 Q CA 0.567 56.370 55.803 0.001 0.000 0.983 211 Q CB 0.316 29.055 28.738 0.003 0.000 1.211 211 Q HN 0.407 nan 8.270 nan 0.000 0.564 212 T N 0.231 114.786 114.554 0.002 0.000 2.734 212 T HA 0.194 4.544 4.350 0.001 0.000 0.314 212 T C 1.020 175.722 174.700 0.003 0.000 1.057 212 T CA -0.030 62.071 62.100 0.001 0.000 1.047 212 T CB 0.377 69.246 68.868 0.001 0.000 0.991 212 T HN 0.702 nan 8.240 nan 0.000 0.540 213 A N 0.338 123.157 122.820 -0.001 0.000 1.902 213 A HA -0.129 4.192 4.320 0.001 0.000 0.217 213 A C 2.275 179.859 177.584 0.000 0.000 1.181 213 A CA 1.585 53.619 52.037 -0.005 0.000 0.623 213 A CB -0.744 18.249 19.000 -0.012 0.000 0.818 213 A HN 0.942 nan 8.150 nan 0.000 0.443 214 E N 0.199 120.401 120.200 0.003 0.000 2.085 214 E HA -0.158 4.192 4.350 0.001 0.000 0.194 214 E C 2.028 178.642 176.600 0.023 0.000 0.994 214 E CA 1.761 58.167 56.400 0.010 0.000 0.801 214 E CB -0.219 29.486 29.700 0.008 0.000 0.743 214 E HN 0.334 nan 8.360 nan 0.000 0.453 215 V N 1.361 121.287 119.914 0.019 0.000 2.407 215 V HA -0.266 3.854 4.120 0.001 0.000 0.248 215 V C 2.592 178.711 176.094 0.041 0.000 1.055 215 V CA 1.756 64.071 62.300 0.024 0.000 1.049 215 V CB -0.873 30.958 31.823 0.012 0.000 0.662 215 V HN 0.372 nan 8.190 nan 0.000 0.455 216 A N 0.560 123.403 122.820 0.039 0.000 1.902 216 A HA -0.159 4.161 4.320 0.001 0.000 0.217 216 A C 2.392 180.038 177.584 0.102 0.000 1.181 216 A CA 2.208 54.280 52.037 0.060 0.000 0.623 216 A CB -0.728 18.293 19.000 0.035 0.000 0.818 216 A HN 0.642 nan 8.150 nan 0.000 0.443 217 V N -1.996 117.961 119.914 0.073 0.000 2.548 217 V HA -0.143 3.977 4.120 0.001 0.000 0.249 217 V C 2.230 178.434 176.094 0.183 0.000 1.055 217 V CA 1.703 64.067 62.300 0.107 0.000 1.065 217 V CB -0.968 30.873 31.823 0.030 0.000 0.681 217 V HN 0.447 nan 8.190 nan 0.000 0.462 218 L N 0.788 122.085 121.223 0.123 0.000 2.017 218 L HA -0.079 4.261 4.340 0.001 0.000 0.208 218 L C 3.091 180.054 176.870 0.154 0.000 1.073 218 L CA 1.835 56.747 54.840 0.120 0.000 0.745 218 L CB -0.958 41.142 42.059 0.068 0.000 0.894 218 L HN 0.432 nan 8.230 nan 0.000 0.432 219 A N -0.103 122.801 122.820 0.139 0.000 1.877 219 A HA -0.283 4.038 4.320 0.001 0.000 0.216 219 A C 2.190 179.898 177.584 0.208 0.000 1.186 219 A CA 1.636 53.758 52.037 0.142 0.000 0.620 219 A CB -0.917 18.143 19.000 0.099 0.000 0.822 219 A HN 0.402 nan 8.150 nan 0.000 0.443 220 F N 0.889 120.892 119.950 0.087 0.000 2.091 220 F HA -0.206 4.322 4.527 0.000 0.000 0.299 220 F C 2.309 178.172 175.800 0.105 0.000 1.103 220 F CA 2.311 60.368 58.000 0.094 0.000 1.228 220 F CB -0.036 39.009 39.000 0.076 0.000 0.984 220 F HN 0.225 nan 8.300 nan 0.000 0.477 221 E N -0.671 119.677 120.200 0.247 0.000 2.107 221 E HA -0.231 4.119 4.350 0.001 0.000 0.191 221 E C 1.991 178.625 176.600 0.057 0.000 0.982 221 E CA 1.147 57.629 56.400 0.138 0.000 0.809 221 E CB -0.927 28.888 29.700 0.191 0.000 0.756 221 E HN 0.610 nan 8.360 nan 0.000 0.459 222 Y N 1.408 121.706 120.300 -0.003 0.000 2.053 222 Y HA -0.230 4.321 4.550 0.001 0.000 0.277 222 Y C 2.402 178.265 175.900 -0.063 0.000 1.159 222 Y CA 2.314 60.398 58.100 -0.027 0.000 1.125 222 Y CB -0.777 37.667 38.460 -0.027 0.000 0.969 222 Y HN 0.040 nan 8.280 nan 0.000 0.492 223 G N -0.196 108.575 108.800 -0.048 0.000 2.422 223 G HA2 -0.275 3.685 3.960 0.001 0.000 0.218 223 G HA3 -0.275 3.685 3.960 0.001 0.000 0.218 223 G C 1.821 176.578 174.900 -0.238 0.000 1.146 223 G CA 0.823 45.827 45.100 -0.161 0.000 0.769 223 G HN 0.382 nan 8.290 nan 0.000 0.547 224 R N 0.256 120.592 120.500 -0.273 0.000 2.070 224 R HA -0.055 4.285 4.340 0.001 0.000 0.233 224 R C 2.360 178.576 176.300 -0.139 0.000 1.137 224 R CA 1.443 57.417 56.100 -0.212 0.000 0.945 224 R CB -0.266 29.859 30.300 -0.293 0.000 0.845 224 R HN 0.280 nan 8.270 nan 0.000 0.430 225 N N 0.673 119.300 118.700 -0.123 0.000 2.270 225 N HA -0.153 4.588 4.740 0.001 0.000 0.181 225 N C 1.759 177.190 175.510 -0.132 0.000 1.016 225 N CA 0.694 53.715 53.050 -0.047 0.000 0.870 225 N CB -0.117 38.395 38.487 0.042 0.000 0.979 225 N HN 0.146 nan 8.380 nan 0.000 0.431 226 L N 1.385 122.430 121.223 -0.296 0.000 2.027 226 L HA 0.044 4.385 4.340 0.001 0.000 0.206 226 L C 2.216 179.004 176.870 -0.136 0.000 1.074 226 L CA 1.584 56.245 54.840 -0.298 0.000 0.745 226 L CB -1.129 40.578 42.059 -0.587 0.000 0.898 226 L HN 0.083 nan 8.230 nan 0.000 0.433 227 G N -0.242 108.465 108.800 -0.155 0.000 2.476 227 G HA2 -0.286 3.675 3.960 0.001 0.000 0.218 227 G HA3 -0.286 3.675 3.960 0.001 0.000 0.218 227 G C 1.604 176.484 174.900 -0.033 0.000 1.164 227 G CA 1.339 46.386 45.100 -0.087 0.000 0.768 227 G HN 0.435 nan 8.290 nan 0.000 0.560 228 L N 0.538 121.688 121.223 -0.122 0.000 2.056 228 L HA -0.033 4.307 4.340 0.001 0.000 0.207 228 L C 3.442 180.248 176.870 -0.107 0.000 1.078 228 L CA 0.952 55.669 54.840 -0.205 0.000 0.749 228 L CB -0.481 41.245 42.059 -0.554 0.000 0.901 228 L HN 0.326 nan 8.230 nan 0.000 0.433 229 A N 0.022 122.819 122.820 -0.037 0.000 1.877 229 A HA -0.273 4.047 4.320 0.001 0.000 0.216 229 A C 2.183 179.824 177.584 0.095 0.000 1.186 229 A CA 1.557 53.631 52.037 0.062 0.000 0.620 229 A CB -0.891 18.159 19.000 0.083 0.000 0.822 229 A HN 0.361 nan 8.150 nan 0.000 0.443 230 F N 0.479 120.417 119.950 -0.020 0.000 2.065 230 F HA -0.279 4.249 4.527 0.000 0.000 0.298 230 F C 2.533 178.355 175.800 0.035 0.000 1.112 230 F CA 2.551 60.559 58.000 0.013 0.000 1.212 230 F CB -0.385 38.621 39.000 0.009 0.000 0.975 230 F HN 0.307 nan 8.300 nan 0.000 0.476 231 Q N 0.708 120.636 119.800 0.215 0.000 2.112 231 Q HA -0.200 4.140 4.340 0.001 0.000 0.206 231 Q C 2.084 178.120 176.000 0.060 0.000 0.987 231 Q CA 2.102 57.979 55.803 0.123 0.000 0.858 231 Q CB -0.673 28.128 28.738 0.105 0.000 0.905 231 Q HN 0.629 nan 8.270 nan 0.000 0.420 232 L N -0.640 120.626 121.223 0.071 0.000 2.093 232 L HA -0.148 4.192 4.340 0.001 0.000 0.208 232 L C 2.043 178.947 176.870 0.057 0.000 1.085 232 L CA 0.505 55.412 54.840 0.111 0.000 0.755 232 L CB -0.368 41.773 42.059 0.138 0.000 0.904 232 L HN 0.295 nan 8.230 nan 0.000 0.435 233 I N -0.334 120.220 120.570 -0.027 0.000 2.315 233 I HA -0.248 3.922 4.170 0.001 0.000 0.248 233 I C 2.088 178.136 176.117 -0.114 0.000 1.117 233 I CA 1.330 62.588 61.300 -0.069 0.000 1.404 233 I CB -1.057 36.876 38.000 -0.113 0.000 1.071 233 I HN 0.235 nan 8.210 nan 0.000 0.419 234 D N 1.208 121.475 120.400 -0.221 0.000 2.104 234 D HA -0.192 4.448 4.640 0.001 0.000 0.194 234 D C 1.726 177.998 176.300 -0.048 0.000 0.994 234 D CA 1.258 55.146 54.000 -0.186 0.000 0.830 234 D CB -0.082 40.583 40.800 -0.224 0.000 0.959 234 D HN 0.233 nan 8.370 nan 0.000 0.452 235 D N -0.125 120.293 120.400 0.029 0.000 2.106 235 D HA -0.152 4.488 4.640 0.001 0.000 0.191 235 D C 2.210 178.621 176.300 0.186 0.000 0.997 235 D CA 0.710 54.775 54.000 0.109 0.000 0.834 235 D CB -0.358 40.554 40.800 0.187 0.000 0.956 235 D HN 0.310 nan 8.370 nan 0.000 0.448 236 I N 0.246 120.920 120.570 0.175 0.000 2.226 236 I HA -0.221 3.949 4.170 0.001 0.000 0.245 236 I C 2.323 178.535 176.117 0.157 0.000 1.100 236 I CA 0.691 62.116 61.300 0.208 0.000 1.374 236 I CB -0.223 37.844 38.000 0.111 0.000 1.057 236 I HN 0.002 nan 8.210 nan 0.000 0.413 237 L N 0.253 121.508 121.223 0.053 0.000 2.201 237 L HA -0.216 4.125 4.340 0.001 0.000 0.212 237 L C 2.066 178.929 176.870 -0.012 0.000 1.105 237 L CA 1.198 56.046 54.840 0.014 0.000 0.775 237 L CB -0.597 41.442 42.059 -0.033 0.000 0.913 237 L HN 0.257 nan 8.230 nan 0.000 0.440 238 D N -0.195 120.167 120.400 -0.063 0.000 2.144 238 D HA -0.201 4.439 4.640 0.001 0.000 0.199 238 D C 1.920 178.068 176.300 -0.255 0.000 0.984 238 D CA 1.520 55.399 54.000 -0.203 0.000 0.834 238 D CB 0.098 40.695 40.800 -0.337 0.000 0.955 238 D HN 0.160 nan 8.370 nan 0.000 0.465 239 F N -0.065 119.881 119.950 -0.006 0.000 2.147 239 F HA 0.015 4.542 4.527 0.001 0.000 0.291 239 F C 2.839 178.639 175.800 0.001 0.000 1.093 239 F CA 1.440 59.440 58.000 0.000 0.000 1.263 239 F CB -1.074 37.932 39.000 0.009 0.000 1.036 239 F HN -0.005 nan 8.300 nan 0.000 0.481 240 T N -2.162 112.510 114.554 0.197 0.000 2.942 240 T HA 0.344 4.694 4.350 0.001 0.000 0.265 240 T C 1.411 176.148 174.700 0.062 0.000 1.062 240 T CA 0.565 62.730 62.100 0.109 0.000 1.139 240 T CB -0.958 67.959 68.868 0.081 0.000 0.883 240 T HN 0.523 nan 8.240 nan 0.000 0.468 241 G N 0.212 109.037 108.800 0.041 0.000 2.806 241 G HA2 -0.299 3.661 3.960 0.001 0.000 0.236 241 G HA3 -0.299 3.661 3.960 0.001 0.000 0.236 241 G C 0.639 175.549 174.900 0.017 0.000 1.387 241 G CA 0.273 45.383 45.100 0.017 0.000 0.884 241 G HN 0.442 nan 8.290 nan 0.000 0.560 242 T N -0.775 113.786 114.554 0.011 0.000 2.803 242 T HA -0.145 4.205 4.350 0.001 0.000 0.269 242 T C 2.685 177.394 174.700 0.015 0.000 1.052 242 T CA 2.810 64.917 62.100 0.012 0.000 1.136 242 T CB -0.359 68.516 68.868 0.011 0.000 0.864 242 T HN 1.381 nan 8.240 nan 0.000 0.467 243 S N -0.109 115.601 115.700 0.016 0.000 2.423 243 S HA 0.217 4.687 4.470 0.001 0.000 0.231 243 S C 1.424 176.035 174.600 0.017 0.000 1.014 243 S CA 1.420 59.630 58.200 0.016 0.000 0.965 243 S CB -0.624 62.585 63.200 0.016 0.000 0.785 243 S HN 1.164 nan 8.310 nan 0.000 0.495 244 A N -0.393 122.440 122.820 0.022 0.000 3.031 244 A HA -0.105 4.215 4.320 0.001 0.000 0.244 244 A C 0.495 178.094 177.584 0.025 0.000 1.341 244 A CA 0.773 52.824 52.037 0.024 0.000 0.943 244 A CB -2.293 16.718 19.000 0.018 0.000 1.122 244 A HN 0.518 nan 8.150 nan 0.000 0.760 245 S N -0.752 114.965 115.700 0.028 0.000 2.519 245 S HA 0.606 5.076 4.470 0.001 0.000 0.309 245 S C -0.119 174.506 174.600 0.042 0.000 1.100 245 S CA -0.492 57.724 58.200 0.028 0.000 1.059 245 S CB 0.927 64.139 63.200 0.021 0.000 1.008 245 S HN 1.245 nan 8.310 nan 0.000 0.478 246 L N 4.934 126.185 121.223 0.047 0.000 2.628 246 L HA 0.385 4.726 4.340 0.001 0.000 0.274 246 L C 1.257 178.165 176.870 0.065 0.000 1.209 246 L CA 2.223 57.105 54.840 0.071 0.000 0.930 246 L CB -0.196 41.896 42.059 0.054 0.000 1.183 246 L HN 1.001 nan 8.230 nan 0.000 0.492 247 G N 3.259 112.107 108.800 0.080 0.000 3.330 247 G HA2 -0.285 3.675 3.960 0.001 0.000 0.197 247 G HA3 -0.285 3.675 3.960 0.001 0.000 0.197 247 G C 1.017 175.942 174.900 0.041 0.000 1.284 247 G CA 0.260 45.395 45.100 0.058 0.000 0.921 247 G HN 0.705 nan 8.290 nan 0.000 0.466 248 K N 1.630 122.050 120.400 0.034 0.000 2.089 248 K HA 0.080 4.400 4.320 0.001 0.000 0.210 248 K C 1.561 178.169 176.600 0.012 0.000 1.048 248 K CA 1.958 58.258 56.287 0.021 0.000 0.926 248 K CB -0.831 31.681 32.500 0.020 0.000 0.714 248 K HN 0.777 nan 8.250 nan 0.000 0.448 249 G N -0.357 108.451 108.800 0.013 0.000 2.569 249 G HA2 0.058 4.018 3.960 0.001 0.000 0.249 249 G HA3 0.058 4.018 3.960 0.001 0.000 0.249 249 G C 0.578 175.455 174.900 -0.038 0.000 1.216 249 G CA 0.019 45.111 45.100 -0.014 0.000 0.845 249 G HN 0.355 nan 8.290 nan 0.000 0.568 250 S N 0.448 116.112 115.700 -0.059 0.000 2.440 250 S HA -0.136 4.334 4.470 0.001 0.000 0.238 250 S C 1.716 176.247 174.600 -0.115 0.000 1.010 250 S CA 1.197 59.354 58.200 -0.072 0.000 0.972 250 S CB -0.609 62.549 63.200 -0.070 0.000 0.774 250 S HN 1.093 nan 8.310 nan 0.000 0.501 251 L N 1.150 122.266 121.223 -0.178 0.000 3.976 251 L HA -0.234 4.106 4.340 0.001 0.000 0.418 251 L C 1.780 178.483 176.870 -0.279 0.000 1.177 251 L CA 0.473 55.153 54.840 -0.267 0.000 0.968 251 L CB -2.933 39.039 42.059 -0.145 0.000 1.933 251 L HN 0.589 nan 8.230 nan 0.000 0.976 252 S N -0.874 114.660 115.700 -0.277 0.000 2.469 252 S HA -0.150 4.320 4.470 0.001 0.000 0.238 252 S C 1.402 175.717 174.600 -0.474 0.000 0.998 252 S CA 1.475 59.452 58.200 -0.371 0.000 0.957 252 S CB 0.056 63.093 63.200 -0.271 0.000 0.764 252 S HN 0.561 nan 8.310 nan 0.000 0.514 253 D N 1.329 121.524 120.400 -0.341 0.000 2.110 253 D HA 0.024 4.664 4.640 0.001 0.000 0.202 253 D C 1.891 178.095 176.300 -0.161 0.000 0.975 253 D CA 1.105 54.966 54.000 -0.231 0.000 0.839 253 D CB -0.468 40.215 40.800 -0.195 0.000 0.996 253 D HN 0.470 nan 8.370 nan 0.000 0.464 254 I N 0.932 121.395 120.570 -0.179 0.000 2.361 254 I HA -0.221 3.949 4.170 0.001 0.000 0.251 254 I C 2.207 178.313 176.117 -0.018 0.000 1.133 254 I CA 0.889 62.169 61.300 -0.034 0.000 1.413 254 I CB 0.192 38.216 38.000 0.040 0.000 1.073 254 I HN -0.151 nan 8.210 nan 0.000 0.424 255 R N 0.113 120.553 120.500 -0.100 0.000 2.115 255 R HA -0.116 4.225 4.340 0.001 0.000 0.230 255 R C 1.311 177.716 176.300 0.174 0.000 1.111 255 R CA 1.047 57.135 56.100 -0.020 0.000 0.976 255 R CB -0.609 29.628 30.300 -0.106 0.000 0.870 255 R HN 0.515 nan 8.270 nan 0.000 0.445 256 H N -1.094 117.979 119.070 0.005 0.000 2.520 256 H HA 0.244 4.800 4.556 0.000 0.000 0.284 256 H C 0.602 175.945 175.328 0.026 0.000 1.037 256 H CA -0.051 56.005 56.048 0.013 0.000 1.168 256 H CB -0.043 29.725 29.762 0.009 0.000 1.497 256 H HN 0.262 nan 8.280 nan 0.000 0.547 257 G N 1.395 110.275 108.800 0.132 0.000 2.372 257 G HA2 -0.230 3.730 3.960 0.001 0.000 0.297 257 G HA3 -0.230 3.730 3.960 0.001 0.000 0.297 257 G C -0.210 174.756 174.900 0.110 0.000 1.005 257 G CA 0.462 45.626 45.100 0.106 0.000 1.173 257 G HN 0.257 nan 8.290 nan 0.000 0.511 258 V N 2.210 122.183 119.914 0.099 0.000 2.398 258 V HA 0.516 4.636 4.120 0.001 0.000 0.286 258 V C 0.427 176.590 176.094 0.115 0.000 1.026 258 V CA -1.317 61.048 62.300 0.107 0.000 0.868 258 V CB 1.689 33.570 31.823 0.096 0.000 0.982 258 V HN 0.319 nan 8.190 nan 0.000 0.443 259 I N 4.886 125.538 120.570 0.138 0.000 2.297 259 I HA 0.406 4.577 4.170 0.001 0.000 0.291 259 I C 0.717 176.849 176.117 0.026 0.000 1.033 259 I CA 0.031 61.403 61.300 0.120 0.000 1.253 259 I CB 0.927 39.034 38.000 0.178 0.000 1.396 259 I HN 0.813 nan 8.210 nan 0.000 0.476 260 T N 1.801 116.347 114.554 -0.014 0.000 2.952 260 T HA 0.663 5.013 4.350 0.001 0.000 0.286 260 T C 1.330 175.796 174.700 -0.390 0.000 1.024 260 T CA -0.182 61.799 62.100 -0.199 0.000 1.029 260 T CB 2.073 71.009 68.868 0.113 0.000 1.094 260 T HN 0.534 nan 8.240 nan 0.000 0.515 261 A N 1.602 124.028 122.820 -0.656 0.000 1.929 261 A HA -0.060 4.260 4.320 0.001 0.000 0.221 261 A C -0.316 177.192 177.584 -0.127 0.000 1.211 261 A CA 2.084 53.855 52.037 -0.443 0.000 0.657 261 A CB -2.257 16.670 19.000 -0.122 0.000 0.827 261 A HN 0.767 nan 8.150 nan 0.000 0.462 262 P HA -0.155 nan 4.420 nan 0.000 0.215 262 P C 1.464 178.712 177.300 -0.088 0.000 1.157 262 P CA 1.067 64.166 63.100 -0.000 0.000 0.868 262 P CB -0.117 31.468 31.700 -0.193 0.000 0.788 263 I N -1.347 119.132 120.570 -0.152 0.000 2.208 263 I HA -0.201 3.969 4.170 0.001 0.000 0.245 263 I C 2.293 178.353 176.117 -0.095 0.000 1.097 263 I CA 1.614 62.848 61.300 -0.109 0.000 1.363 263 I CB -1.335 36.657 38.000 -0.015 0.000 1.051 263 I HN -0.003 nan 8.210 nan 0.000 0.413 264 L N -0.664 120.463 121.223 -0.159 0.000 2.131 264 L HA -0.207 4.133 4.340 0.001 0.000 0.210 264 L C 2.466 179.219 176.870 -0.196 0.000 1.092 264 L CA 1.199 55.914 54.840 -0.208 0.000 0.759 264 L CB -0.519 41.335 42.059 -0.342 0.000 0.903 264 L HN 0.055 nan 8.230 nan 0.000 0.435 265 F N -0.363 119.537 119.950 -0.084 0.000 2.206 265 F HA -0.106 4.421 4.527 0.000 0.000 0.298 265 F C 2.526 178.265 175.800 -0.101 0.000 1.090 265 F CA 0.888 58.841 58.000 -0.079 0.000 1.323 265 F CB -0.904 38.051 39.000 -0.075 0.000 1.028 265 F HN -0.005 nan 8.300 nan 0.000 0.492 266 A N -0.206 122.668 122.820 0.090 0.000 1.933 266 A HA -0.218 4.103 4.320 0.001 0.000 0.218 266 A C 2.191 179.788 177.584 0.021 0.000 1.175 266 A CA 1.696 53.763 52.037 0.050 0.000 0.628 266 A CB -0.807 18.248 19.000 0.091 0.000 0.814 266 A HN 0.361 nan 8.150 nan 0.000 0.444 267 M N -0.850 118.734 119.600 -0.026 0.000 2.374 267 M HA -0.118 4.363 4.480 0.001 0.000 0.264 267 M C 1.785 178.055 176.300 -0.050 0.000 1.067 267 M CA 1.146 56.406 55.300 -0.067 0.000 1.103 267 M CB -0.253 32.249 32.600 -0.164 0.000 1.402 267 M HN 0.474 nan 8.290 nan 0.000 0.444 268 E N 0.519 120.698 120.200 -0.036 0.000 2.152 268 E HA -0.175 4.175 4.350 0.001 0.000 0.192 268 E C 1.729 178.273 176.600 -0.093 0.000 0.983 268 E CA 1.197 57.581 56.400 -0.026 0.000 0.818 268 E CB 0.093 29.820 29.700 0.046 0.000 0.758 268 E HN 0.659 nan 8.360 nan 0.000 0.467 269 E N -0.243 119.826 120.200 -0.218 0.000 2.216 269 E HA -0.020 4.330 4.350 0.001 0.000 0.192 269 E C -0.086 176.234 176.600 -0.468 0.000 0.973 269 E CA 0.332 56.465 56.400 -0.444 0.000 0.851 269 E CB 0.158 29.411 29.700 -0.745 0.000 0.804 269 E HN 0.079 nan 8.360 nan 0.000 0.477 270 F N 1.199 121.168 119.950 0.031 0.000 2.453 270 F HA 0.364 4.892 4.527 0.000 0.000 0.358 270 F C -2.059 173.712 175.800 -0.047 0.000 1.129 270 F CA -3.254 54.771 58.000 0.042 0.000 1.200 270 F CB 1.407 40.505 39.000 0.165 0.000 1.431 270 F HN -0.166 nan 8.300 nan 0.000 0.503 271 P HA -0.234 nan 4.420 nan 0.000 0.217 271 P C 1.180 178.458 177.300 -0.037 0.000 1.151 271 P CA 1.741 64.849 63.100 0.013 0.000 0.849 271 P CB 0.172 31.888 31.700 0.028 0.000 0.787 272 Q N -1.038 118.756 119.800 -0.011 0.000 2.226 272 Q HA -0.134 4.206 4.340 0.001 0.000 0.204 272 Q C 1.960 177.826 176.000 -0.224 0.000 0.975 272 Q CA 0.833 56.589 55.803 -0.079 0.000 0.866 272 Q CB -1.214 27.511 28.738 -0.021 0.000 0.915 272 Q HN 0.178 nan 8.270 nan 0.000 0.440 273 L N 1.150 122.172 121.223 -0.336 0.000 2.187 273 L HA -0.166 4.174 4.340 0.001 0.000 0.213 273 L C 1.896 178.530 176.870 -0.394 0.000 1.100 273 L CA 1.596 56.139 54.840 -0.494 0.000 0.765 273 L CB -0.279 41.497 42.059 -0.473 0.000 0.904 273 L HN 0.108 nan 8.230 nan 0.000 0.437 274 R N -0.270 119.996 120.500 -0.391 0.000 2.115 274 R HA -0.265 4.076 4.340 0.001 0.000 0.239 274 R C 2.153 178.299 176.300 -0.257 0.000 1.133 274 R CA 1.986 57.787 56.100 -0.499 0.000 0.935 274 R CB -0.802 29.300 30.300 -0.330 0.000 0.853 274 R HN 0.592 nan 8.270 nan 0.000 0.433 275 E N 1.013 121.116 120.200 -0.161 0.000 2.097 275 E HA -0.196 4.154 4.350 0.001 0.000 0.196 275 E C 1.934 178.480 176.600 -0.090 0.000 1.000 275 E CA 1.730 58.078 56.400 -0.087 0.000 0.804 275 E CB 0.031 29.692 29.700 -0.065 0.000 0.740 275 E HN 0.168 nan 8.360 nan 0.000 0.454 276 V N 0.821 120.644 119.914 -0.151 0.000 2.427 276 V HA -0.192 3.928 4.120 0.001 0.000 0.248 276 V C 2.409 178.454 176.094 -0.081 0.000 1.051 276 V CA 1.479 63.704 62.300 -0.125 0.000 1.048 276 V CB -0.060 31.633 31.823 -0.216 0.000 0.666 276 V HN 0.269 nan 8.190 nan 0.000 0.456 277 V N -0.053 119.795 119.914 -0.110 0.000 2.871 277 V HA -0.140 3.981 4.120 0.001 0.000 0.256 277 V C 2.020 178.134 176.094 0.034 0.000 1.082 277 V CA 1.807 64.081 62.300 -0.045 0.000 1.105 277 V CB -0.210 31.555 31.823 -0.097 0.000 0.713 277 V HN 0.572 nan 8.190 nan 0.000 0.473 278 D N -0.333 120.089 120.400 0.037 0.000 2.103 278 D HA -0.148 4.493 4.640 0.001 0.000 0.199 278 D C 2.116 178.441 176.300 0.042 0.000 0.978 278 D CA 1.075 55.118 54.000 0.071 0.000 0.829 278 D CB -0.226 40.617 40.800 0.071 0.000 0.981 278 D HN 0.375 nan 8.370 nan 0.000 0.464 279 Q N 0.075 119.888 119.800 0.021 0.000 2.488 279 Q HA 0.015 4.356 4.340 0.001 0.000 0.211 279 Q C 1.756 177.770 176.000 0.023 0.000 0.967 279 Q CA -0.015 55.799 55.803 0.018 0.000 0.926 279 Q CB 0.023 28.766 28.738 0.009 0.000 0.992 279 Q HN 0.085 nan 8.270 nan 0.000 0.506 280 V N -0.288 119.643 119.914 0.029 0.000 3.078 280 V HA -0.173 3.947 4.120 0.001 0.000 0.265 280 V C 1.684 177.803 176.094 0.043 0.000 1.122 280 V CA 1.427 63.750 62.300 0.038 0.000 1.141 280 V CB -0.346 31.505 31.823 0.046 0.000 0.735 280 V HN 0.440 nan 8.190 nan 0.000 0.498 281 A N -0.686 122.158 122.820 0.041 0.000 1.968 281 A HA 0.149 4.469 4.320 0.001 0.000 0.217 281 A C 2.241 179.841 177.584 0.027 0.000 1.169 281 A CA 1.700 53.759 52.037 0.036 0.000 0.638 281 A CB -0.394 18.627 19.000 0.034 0.000 0.812 281 A HN 0.659 nan 8.150 nan 0.000 0.446 282 A N -0.751 122.083 122.820 0.025 0.000 1.896 282 A HA 0.205 4.525 4.320 0.001 0.000 0.213 282 A C 0.860 178.457 177.584 0.021 0.000 1.306 282 A CA 0.927 52.976 52.037 0.020 0.000 0.626 282 A CB -0.248 18.762 19.000 0.016 0.000 0.994 282 A HN 0.371 nan 8.150 nan 0.000 0.475 283 D N -0.699 119.714 120.400 0.022 0.000 2.177 283 D HA 0.416 5.056 4.640 0.001 0.000 0.247 283 D C -2.242 174.075 176.300 0.029 0.000 1.063 283 D CA -1.941 52.072 54.000 0.023 0.000 0.867 283 D CB 1.773 42.584 40.800 0.020 0.000 1.168 283 D HN 0.045 nan 8.370 nan 0.000 0.445 284 P HA 0.212 nan 4.420 nan 0.000 0.275 284 P C 0.985 178.305 177.300 0.033 0.000 1.310 284 P CA -0.061 63.060 63.100 0.035 0.000 0.904 284 P CB 0.609 32.331 31.700 0.036 0.000 1.381 285 R N 0.618 121.135 120.500 0.029 0.000 2.127 285 R HA -0.083 4.257 4.340 0.001 0.000 0.238 285 R C 1.373 177.695 176.300 0.036 0.000 1.134 285 R CA 1.198 57.315 56.100 0.028 0.000 0.975 285 R CB -0.596 29.718 30.300 0.023 0.000 0.865 285 R HN 0.221 nan 8.270 nan 0.000 0.447 286 N N 0.548 119.270 118.700 0.038 0.000 2.520 286 N HA -0.112 4.628 4.740 0.001 0.000 0.185 286 N C 1.641 177.185 175.510 0.057 0.000 1.068 286 N CA 0.446 53.522 53.050 0.044 0.000 0.911 286 N CB -0.256 38.250 38.487 0.032 0.000 0.961 286 N HN 0.057 nan 8.380 nan 0.000 0.446 287 V N 1.331 121.279 119.914 0.056 0.000 2.295 287 V HA -0.248 3.872 4.120 0.001 0.000 0.246 287 V C 1.357 177.498 176.094 0.079 0.000 1.049 287 V CA 2.018 64.359 62.300 0.069 0.000 1.024 287 V CB -0.287 31.569 31.823 0.055 0.000 0.648 287 V HN 0.090 nan 8.190 nan 0.000 0.447 288 D N -0.156 120.281 120.400 0.062 0.000 2.117 288 D HA -0.102 4.538 4.640 0.001 0.000 0.197 288 D C 2.004 178.343 176.300 0.065 0.000 0.987 288 D CA 1.782 55.816 54.000 0.056 0.000 0.829 288 D CB -0.255 40.567 40.800 0.036 0.000 0.961 288 D HN 0.525 nan 8.370 nan 0.000 0.460 289 I N 0.793 121.409 120.570 0.076 0.000 2.252 289 I HA -0.240 3.930 4.170 0.001 0.000 0.245 289 I C 2.395 178.639 176.117 0.210 0.000 1.102 289 I CA 0.898 62.268 61.300 0.116 0.000 1.385 289 I CB -0.228 37.848 38.000 0.126 0.000 1.064 289 I HN -0.059 nan 8.210 nan 0.000 0.414 290 A N 0.904 123.820 122.820 0.159 0.000 1.883 290 A HA -0.210 4.110 4.320 0.001 0.000 0.217 290 A C 2.181 179.858 177.584 0.155 0.000 1.186 290 A CA 1.618 53.745 52.037 0.150 0.000 0.624 290 A CB -0.842 18.217 19.000 0.098 0.000 0.822 290 A HN 0.298 nan 8.150 nan 0.000 0.444 291 L N -0.216 121.081 121.223 0.124 0.000 2.042 291 L HA -0.187 4.153 4.340 0.001 0.000 0.210 291 L C 2.562 179.464 176.870 0.054 0.000 1.076 291 L CA 1.967 56.862 54.840 0.091 0.000 0.749 291 L CB -0.574 41.546 42.059 0.101 0.000 0.893 291 L HN 0.414 nan 8.230 nan 0.000 0.432 292 E N -1.066 119.157 120.200 0.037 0.000 2.085 292 E HA -0.258 4.093 4.350 0.001 0.000 0.194 292 E C 2.326 178.864 176.600 -0.103 0.000 0.994 292 E CA 1.598 57.967 56.400 -0.052 0.000 0.801 292 E CB -0.173 29.466 29.700 -0.102 0.000 0.743 292 E HN 0.515 nan 8.360 nan 0.000 0.453 293 Y N 0.091 120.342 120.300 -0.080 0.000 2.200 293 Y HA -0.196 4.354 4.550 0.000 0.000 0.290 293 Y C 2.312 178.240 175.900 0.048 0.000 1.137 293 Y CA 1.142 59.187 58.100 -0.092 0.000 1.163 293 Y CB -0.291 38.128 38.460 -0.070 0.000 0.988 293 Y HN 0.084 nan 8.280 nan 0.000 0.518 294 L N -0.260 121.060 121.223 0.162 0.000 2.056 294 L HA -0.034 4.306 4.340 0.001 0.000 0.207 294 L C 2.400 179.289 176.870 0.031 0.000 1.078 294 L CA 2.105 56.973 54.840 0.047 0.000 0.749 294 L CB -1.178 40.798 42.059 -0.138 0.000 0.901 294 L HN 0.184 nan 8.230 nan 0.000 0.433 295 G N -0.654 108.158 108.800 0.019 0.000 2.440 295 G HA2 -0.293 3.667 3.960 0.001 0.000 0.218 295 G HA3 -0.293 3.667 3.960 0.001 0.000 0.218 295 G C 1.654 176.574 174.900 0.033 0.000 1.154 295 G CA 0.940 46.046 45.100 0.009 0.000 0.767 295 G HN 0.438 nan 8.290 nan 0.000 0.552 296 K N 0.557 120.995 120.400 0.062 0.000 2.418 296 K HA 0.100 4.420 4.320 0.001 0.000 0.195 296 K C 1.490 178.248 176.600 0.264 0.000 1.035 296 K CA 0.451 56.809 56.287 0.118 0.000 1.003 296 K CB 0.202 32.717 32.500 0.025 0.000 0.793 296 K HN 0.429 nan 8.250 nan 0.000 0.494 297 S N 0.335 116.198 115.700 0.272 0.000 2.693 297 S HA 0.229 4.699 4.470 0.001 0.000 0.276 297 S C 0.393 175.002 174.600 0.016 0.000 1.192 297 S CA -0.725 57.565 58.200 0.149 0.000 0.994 297 S CB 1.455 64.747 63.200 0.154 0.000 1.012 297 S HN -0.024 nan 8.310 nan 0.000 0.550 298 K N 0.309 120.675 120.400 -0.058 0.000 2.446 298 K HA 0.257 4.578 4.320 0.001 0.000 0.203 298 K C 1.679 178.208 176.600 -0.119 0.000 1.027 298 K CA 0.154 56.387 56.287 -0.089 0.000 1.166 298 K CB -0.303 32.125 32.500 -0.120 0.000 0.869 298 K HN 0.789 nan 8.250 nan 0.000 0.504 299 G N 1.229 109.990 108.800 -0.065 0.000 2.422 299 G HA2 -0.200 3.760 3.960 0.001 0.000 0.218 299 G HA3 -0.200 3.760 3.960 0.001 0.000 0.218 299 G C 1.356 176.242 174.900 -0.023 0.000 1.146 299 G CA 0.470 45.565 45.100 -0.008 0.000 0.769 299 G HN 0.186 nan 8.290 nan 0.000 0.547 300 I N 0.051 120.581 120.570 -0.066 0.000 2.252 300 I HA -0.135 4.035 4.170 0.001 0.000 0.245 300 I C 2.831 178.919 176.117 -0.047 0.000 1.102 300 I CA 1.074 62.346 61.300 -0.046 0.000 1.385 300 I CB -0.375 37.595 38.000 -0.049 0.000 1.064 300 I HN 0.256 nan 8.210 nan 0.000 0.414 301 Q N 1.381 121.129 119.800 -0.085 0.000 2.079 301 Q HA -0.163 4.177 4.340 0.001 0.000 0.200 301 Q C 2.288 178.186 176.000 -0.170 0.000 0.974 301 Q CA 1.381 57.123 55.803 -0.101 0.000 0.840 301 Q CB 0.003 28.681 28.738 -0.100 0.000 0.898 301 Q HN 0.441 nan 8.270 nan 0.000 0.430 302 R N -0.396 119.915 120.500 -0.315 0.000 2.115 302 R HA -0.059 4.282 4.340 0.001 0.000 0.230 302 R C 2.233 178.251 176.300 -0.470 0.000 1.111 302 R CA 1.041 56.769 56.100 -0.620 0.000 0.976 302 R CB -0.198 29.343 30.300 -1.266 0.000 0.870 302 R HN 0.221 nan 8.270 nan 0.000 0.445 303 A N 1.003 123.748 122.820 -0.125 0.000 1.929 303 A HA -0.158 4.162 4.320 0.001 0.000 0.216 303 A C 2.090 179.738 177.584 0.106 0.000 1.176 303 A CA 1.165 53.319 52.037 0.195 0.000 0.628 303 A CB -0.341 18.812 19.000 0.255 0.000 0.816 303 A HN 0.222 nan 8.150 nan 0.000 0.444 304 R N -0.134 120.385 120.500 0.031 0.000 2.092 304 R HA -0.172 4.168 4.340 0.001 0.000 0.231 304 R C 2.027 178.339 176.300 0.020 0.000 1.119 304 R CA 1.839 57.956 56.100 0.028 0.000 0.970 304 R CB -0.238 30.065 30.300 0.005 0.000 0.864 304 R HN 0.451 nan 8.270 nan 0.000 0.440 305 E N 0.602 120.789 120.200 -0.022 0.000 2.077 305 E HA -0.198 4.153 4.350 0.001 0.000 0.193 305 E C 1.754 178.365 176.600 0.017 0.000 0.989 305 E CA 1.281 57.665 56.400 -0.026 0.000 0.800 305 E CB -0.357 29.294 29.700 -0.081 0.000 0.746 305 E HN 0.344 nan 8.360 nan 0.000 0.452 306 L N 0.231 121.491 121.223 0.063 0.000 2.093 306 L HA 0.044 4.385 4.340 0.001 0.000 0.208 306 L C 2.195 179.203 176.870 0.230 0.000 1.085 306 L CA 2.110 57.045 54.840 0.158 0.000 0.755 306 L CB -1.044 41.188 42.059 0.288 0.000 0.904 306 L HN 0.200 nan 8.230 nan 0.000 0.435 307 A N -0.673 122.260 122.820 0.188 0.000 1.908 307 A HA -0.248 4.072 4.320 0.001 0.000 0.218 307 A C 2.282 179.952 177.584 0.143 0.000 1.181 307 A CA 2.235 54.377 52.037 0.174 0.000 0.627 307 A CB -0.532 18.535 19.000 0.111 0.000 0.818 307 A HN 0.529 nan 8.150 nan 0.000 0.445 308 M N -1.183 118.470 119.600 0.087 0.000 2.099 308 M HA -0.169 4.312 4.480 0.001 0.000 0.262 308 M C 2.068 178.391 176.300 0.038 0.000 1.067 308 M CA 1.770 57.105 55.300 0.059 0.000 1.124 308 M CB -0.551 32.070 32.600 0.035 0.000 1.353 308 M HN 0.479 nan 8.290 nan 0.000 0.410 309 E N -0.473 119.726 120.200 -0.002 0.000 2.130 309 E HA -0.232 4.119 4.350 0.001 0.000 0.196 309 E C 1.951 178.474 176.600 -0.128 0.000 0.998 309 E CA 1.187 57.536 56.400 -0.085 0.000 0.806 309 E CB -0.123 29.484 29.700 -0.155 0.000 0.738 309 E HN 0.550 nan 8.360 nan 0.000 0.459 310 H N -0.580 118.499 119.070 0.016 0.000 2.372 310 H HA 0.067 4.623 4.556 0.001 0.000 0.301 310 H C 2.180 177.495 175.328 -0.021 0.000 1.065 310 H CA 1.171 57.217 56.048 -0.003 0.000 1.364 310 H CB -0.195 29.569 29.762 0.003 0.000 1.406 310 H HN 0.200 nan 8.280 nan 0.000 0.521 311 A N 1.460 124.344 122.820 0.108 0.000 1.917 311 A HA -0.248 4.073 4.320 0.001 0.000 0.219 311 A C 2.247 179.851 177.584 0.033 0.000 1.182 311 A CA 2.027 54.093 52.037 0.049 0.000 0.633 311 A CB -0.844 18.198 19.000 0.070 0.000 0.819 311 A HN 0.536 nan 8.150 nan 0.000 0.448 312 N N -0.275 118.449 118.700 0.040 0.000 2.084 312 N HA -0.085 4.656 4.740 0.001 0.000 0.190 312 N C 1.632 177.158 175.510 0.027 0.000 1.030 312 N CA 1.351 54.422 53.050 0.035 0.000 0.849 312 N CB -0.285 38.214 38.487 0.020 0.000 1.012 312 N HN 0.444 nan 8.380 nan 0.000 0.423 313 L N 0.602 121.833 121.223 0.013 0.000 2.083 313 L HA -0.119 4.221 4.340 0.001 0.000 0.209 313 L C 2.528 179.424 176.870 0.044 0.000 1.083 313 L CA 0.689 55.542 54.840 0.021 0.000 0.752 313 L CB -0.516 41.549 42.059 0.010 0.000 0.899 313 L HN 0.244 nan 8.230 nan 0.000 0.433 314 A N 0.187 123.019 122.820 0.020 0.000 1.855 314 A HA -0.158 4.163 4.320 0.001 0.000 0.215 314 A C 2.565 180.252 177.584 0.171 0.000 1.191 314 A CA 1.660 53.707 52.037 0.016 0.000 0.613 314 A CB -0.748 18.102 19.000 -0.250 0.000 0.829 314 A HN 0.376 nan 8.150 nan 0.000 0.442 315 A N -0.079 122.796 122.820 0.092 0.000 1.908 315 A HA 0.080 4.400 4.320 0.001 0.000 0.218 315 A C 2.502 180.127 177.584 0.067 0.000 1.181 315 A CA 2.358 54.438 52.037 0.072 0.000 0.627 315 A CB -1.060 17.950 19.000 0.016 0.000 0.818 315 A HN 1.123 nan 8.150 nan 0.000 0.445 316 A N -0.271 122.586 122.820 0.062 0.000 1.902 316 A HA 0.154 4.475 4.320 0.001 0.000 0.217 316 A C 2.504 180.122 177.584 0.055 0.000 1.181 316 A CA 2.112 54.179 52.037 0.049 0.000 0.623 316 A CB -0.989 18.035 19.000 0.040 0.000 0.818 316 A HN 1.084 nan 8.150 nan 0.000 0.443 317 A N 0.101 122.973 122.820 0.086 0.000 1.902 317 A HA -0.063 4.257 4.320 0.001 0.000 0.217 317 A C 1.987 179.604 177.584 0.054 0.000 1.181 317 A CA 1.632 53.723 52.037 0.091 0.000 0.623 317 A CB -0.498 18.590 19.000 0.147 0.000 0.818 317 A HN 0.405 nan 8.150 nan 0.000 0.443 318 I N 0.199 120.795 120.570 0.043 0.000 2.163 318 I HA -0.199 3.971 4.170 0.001 0.000 0.243 318 I C 2.688 178.790 176.117 -0.025 0.000 1.085 318 I CA 1.577 62.849 61.300 -0.045 0.000 1.347 318 I CB -2.075 35.863 38.000 -0.103 0.000 1.044 318 I HN 0.347 nan 8.210 nan 0.000 0.408 319 G N -0.134 108.665 108.800 -0.000 0.000 2.448 319 G HA2 -0.193 3.768 3.960 0.001 0.000 0.219 319 G HA3 -0.193 3.768 3.960 0.001 0.000 0.219 319 G C 1.649 176.551 174.900 0.004 0.000 1.127 319 G CA 0.787 45.888 45.100 0.002 0.000 0.766 319 G HN 0.415 nan 8.290 nan 0.000 0.552 320 S N 0.115 115.822 115.700 0.011 0.000 2.650 320 S HA 0.283 4.753 4.470 0.001 0.000 0.219 320 S C 0.898 175.500 174.600 0.005 0.000 0.960 320 S CA -0.384 57.823 58.200 0.011 0.000 0.925 320 S CB -0.127 63.085 63.200 0.021 0.000 0.775 320 S HN 0.224 nan 8.310 nan 0.000 0.525 321 L N 2.471 123.691 121.223 -0.006 0.000 2.467 321 L HA 0.204 4.544 4.340 0.001 0.000 0.270 321 L C -2.049 174.814 176.870 -0.010 0.000 1.205 321 L CA -1.877 52.956 54.840 -0.012 0.000 0.828 321 L CB -0.243 41.798 42.059 -0.030 0.000 1.101 321 L HN -0.021 nan 8.230 nan 0.000 0.479 322 P HA -0.025 nan 4.420 nan 0.000 0.262 322 P C -0.829 176.465 177.300 -0.011 0.000 1.182 322 P CA -0.170 62.925 63.100 -0.008 0.000 0.761 322 P CB 0.260 31.956 31.700 -0.008 0.000 0.795 323 E N 1.429 121.624 120.200 -0.009 0.000 2.384 323 E HA 0.230 4.580 4.350 0.001 0.000 0.266 323 E C -0.429 176.165 176.600 -0.011 0.000 1.012 323 E CA -0.317 56.077 56.400 -0.010 0.000 0.901 323 E CB 0.398 30.094 29.700 -0.007 0.000 0.967 323 E HN 0.269 nan 8.360 nan 0.000 0.435 324 T N 1.610 116.156 114.554 -0.013 0.000 2.924 324 T HA 0.239 4.589 4.350 0.001 0.000 0.291 324 T C -0.539 174.153 174.700 -0.012 0.000 1.045 324 T CA -0.451 61.641 62.100 -0.014 0.000 1.015 324 T CB 1.111 69.969 68.868 -0.018 0.000 1.103 324 T HN 0.671 nan 8.240 nan 0.000 0.496 325 D N 1.343 121.736 120.400 -0.011 0.000 2.479 325 D HA 0.135 4.775 4.640 0.001 0.000 0.218 325 D C 0.117 176.411 176.300 -0.010 0.000 1.177 325 D CA -0.330 53.664 54.000 -0.009 0.000 0.830 325 D CB -0.139 40.657 40.800 -0.007 0.000 1.014 325 D HN 0.310 nan 8.370 nan 0.000 0.503 326 N N 1.259 119.952 118.700 -0.012 0.000 2.422 326 N HA 0.057 4.797 4.740 0.001 0.000 0.266 326 N C 0.687 176.188 175.510 -0.015 0.000 1.007 326 N CA -0.146 52.896 53.050 -0.013 0.000 0.941 326 N CB 1.840 40.319 38.487 -0.014 0.000 1.115 326 N HN -0.241 nan 8.380 nan 0.000 0.492 327 E N 2.239 122.431 120.200 -0.012 0.000 2.204 327 E HA -0.126 4.224 4.350 0.001 0.000 0.195 327 E C 0.466 177.056 176.600 -0.017 0.000 0.990 327 E CA 1.132 57.524 56.400 -0.013 0.000 0.821 327 E CB 0.127 29.821 29.700 -0.009 0.000 0.750 327 E HN 0.690 nan 8.360 nan 0.000 0.477 328 D N -1.421 118.969 120.400 -0.017 0.000 2.123 328 D HA -0.075 4.565 4.640 0.001 0.000 0.200 328 D C 1.761 178.044 176.300 -0.028 0.000 0.976 328 D CA 0.788 54.776 54.000 -0.020 0.000 0.831 328 D CB 0.166 40.956 40.800 -0.017 0.000 0.974 328 D HN 0.038 nan 8.370 nan 0.000 0.469 329 V N 0.676 120.573 119.914 -0.028 0.000 2.343 329 V HA -0.209 3.911 4.120 0.001 0.000 0.247 329 V C 2.298 178.367 176.094 -0.042 0.000 1.051 329 V CA 1.515 63.793 62.300 -0.036 0.000 1.036 329 V CB -0.354 31.450 31.823 -0.031 0.000 0.654 329 V HN 0.199 nan 8.190 nan 0.000 0.451 330 K N -0.228 120.152 120.400 -0.033 0.000 2.057 330 K HA -0.204 4.116 4.320 0.001 0.000 0.207 330 K C 2.405 178.982 176.600 -0.038 0.000 1.049 330 K CA 1.520 57.787 56.287 -0.033 0.000 0.931 330 K CB -0.242 32.244 32.500 -0.023 0.000 0.714 330 K HN 0.301 nan 8.250 nan 0.000 0.440 331 R N 0.654 121.133 120.500 -0.035 0.000 2.081 331 R HA -0.093 4.247 4.340 0.001 0.000 0.235 331 R C 2.187 178.454 176.300 -0.055 0.000 1.131 331 R CA 1.685 57.763 56.100 -0.037 0.000 0.960 331 R CB -0.026 30.257 30.300 -0.029 0.000 0.856 331 R HN 0.030 nan 8.270 nan 0.000 0.436 332 S N 0.098 115.760 115.700 -0.063 0.000 2.383 332 S HA -0.048 4.422 4.470 0.001 0.000 0.227 332 S C 1.754 176.286 174.600 -0.114 0.000 1.026 332 S CA 0.951 59.099 58.200 -0.087 0.000 0.981 332 S CB -0.085 63.066 63.200 -0.082 0.000 0.818 332 S HN 0.382 nan 8.310 nan 0.000 0.472 333 R N 0.935 121.374 120.500 -0.101 0.000 2.092 333 R HA 0.083 4.423 4.340 0.001 0.000 0.231 333 R C 2.555 178.792 176.300 -0.104 0.000 1.119 333 R CA 0.913 56.943 56.100 -0.117 0.000 0.970 333 R CB -0.188 30.059 30.300 -0.088 0.000 0.864 333 R HN 0.294 nan 8.270 nan 0.000 0.440 334 R N 0.367 120.822 120.500 -0.075 0.000 2.081 334 R HA -0.102 4.239 4.340 0.001 0.000 0.235 334 R C 2.345 178.598 176.300 -0.079 0.000 1.131 334 R CA 1.431 57.495 56.100 -0.059 0.000 0.960 334 R CB -0.369 29.911 30.300 -0.034 0.000 0.856 334 R HN 0.211 nan 8.270 nan 0.000 0.436 335 A N 1.203 123.964 122.820 -0.098 0.000 1.877 335 A HA -0.151 4.169 4.320 0.001 0.000 0.216 335 A C 2.183 179.678 177.584 -0.148 0.000 1.186 335 A CA 1.253 53.214 52.037 -0.127 0.000 0.620 335 A CB -0.554 18.362 19.000 -0.140 0.000 0.822 335 A HN 0.182 nan 8.150 nan 0.000 0.443 336 L N -0.671 120.454 121.223 -0.164 0.000 2.093 336 L HA -0.147 4.194 4.340 0.001 0.000 0.208 336 L C 2.445 179.286 176.870 -0.048 0.000 1.085 336 L CA 1.060 55.802 54.840 -0.164 0.000 0.755 336 L CB -0.445 41.339 42.059 -0.459 0.000 0.904 336 L HN 0.372 nan 8.230 nan 0.000 0.435 337 I N -0.272 120.235 120.570 -0.106 0.000 2.202 337 I HA -0.298 3.872 4.170 0.001 0.000 0.242 337 I C 2.464 178.398 176.117 -0.304 0.000 1.091 337 I CA 1.416 62.626 61.300 -0.150 0.000 1.368 337 I CB -0.444 37.480 38.000 -0.127 0.000 1.058 337 I HN 0.399 nan 8.210 nan 0.000 0.410 338 D N 1.299 121.587 120.400 -0.186 0.000 2.116 338 D HA -0.220 4.420 4.640 0.001 0.000 0.193 338 D C 2.122 178.359 176.300 -0.105 0.000 0.998 338 D CA 1.562 55.493 54.000 -0.114 0.000 0.836 338 D CB -0.012 40.765 40.800 -0.038 0.000 0.951 338 D HN 0.100 nan 8.370 nan 0.000 0.449 339 L N 0.950 122.105 121.223 -0.113 0.000 2.187 339 L HA -0.107 4.233 4.340 0.001 0.000 0.213 339 L C 2.698 179.541 176.870 -0.045 0.000 1.100 339 L CA 1.291 56.077 54.840 -0.089 0.000 0.765 339 L CB -1.414 40.583 42.059 -0.104 0.000 0.904 339 L HN 0.099 nan 8.230 nan 0.000 0.437 340 T N -2.039 112.461 114.554 -0.090 0.000 2.915 340 T HA -0.160 4.190 4.350 0.001 0.000 0.269 340 T C 1.677 176.365 174.700 -0.021 0.000 1.071 340 T CA 1.349 63.391 62.100 -0.096 0.000 1.132 340 T CB -0.128 68.652 68.868 -0.146 0.000 0.878 340 T HN 0.547 nan 8.240 nan 0.000 0.479 341 H N -0.276 118.814 119.070 0.033 0.000 2.399 341 H HA 0.225 4.781 4.556 0.000 0.000 0.300 341 H C 2.640 177.990 175.328 0.037 0.000 1.048 341 H CA 0.453 56.519 56.048 0.031 0.000 1.370 341 H CB 0.271 30.048 29.762 0.025 0.000 1.428 341 H HN 0.113 nan 8.280 nan 0.000 0.534 342 R N 0.395 120.988 120.500 0.156 0.000 2.115 342 R HA -0.089 4.251 4.340 0.001 0.000 0.230 342 R C 2.295 178.664 176.300 0.114 0.000 1.111 342 R CA 0.831 57.007 56.100 0.126 0.000 0.976 342 R CB -0.287 30.088 30.300 0.126 0.000 0.870 342 R HN 0.148 nan 8.270 nan 0.000 0.445 343 V N 1.298 121.278 119.914 0.109 0.000 2.568 343 V HA -0.213 3.907 4.120 0.001 0.000 0.253 343 V C 1.721 177.861 176.094 0.077 0.000 1.072 343 V CA 1.563 63.941 62.300 0.130 0.000 1.084 343 V CB -0.171 31.735 31.823 0.139 0.000 0.676 343 V HN 0.251 nan 8.190 nan 0.000 0.469 344 I N -1.207 119.409 120.570 0.077 0.000 2.731 344 I HA -0.022 4.149 4.170 0.001 0.000 0.260 344 I C 2.416 178.561 176.117 0.047 0.000 1.138 344 I CA 1.371 62.706 61.300 0.058 0.000 1.461 344 I CB -1.409 36.634 38.000 0.071 0.000 1.128 344 I HN 0.245 nan 8.210 nan 0.000 0.438 345 T N 1.947 116.539 114.554 0.062 0.000 2.896 345 T HA -0.009 4.341 4.350 0.001 0.000 0.263 345 T C 1.184 175.913 174.700 0.047 0.000 1.050 345 T CA 0.053 62.185 62.100 0.054 0.000 1.140 345 T CB 0.033 68.942 68.868 0.068 0.000 0.877 345 T HN 0.372 nan 8.240 nan 0.000 0.457 346 R N 2.943 123.477 120.500 0.057 0.000 2.924 346 R HA 0.080 4.420 4.340 0.001 0.000 0.272 346 R C 0.115 176.433 176.300 0.030 0.000 1.012 346 R CA 0.291 56.423 56.100 0.053 0.000 1.171 346 R CB -0.077 30.267 30.300 0.073 0.000 1.086 346 R HN 0.509 nan 8.270 nan 0.000 0.489 347 N N 0.000 118.717 118.700 0.029 0.000 1.763 347 N HA 0.000 4.740 4.740 0.001 0.000 0.220 347 N CA 0.000 53.060 53.050 0.017 0.000 0.885 347 N CB 0.000 38.498 38.487 0.018 0.000 1.341 347 N HN 0.000 nan 8.380 nan 0.000 0.667