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 2gmr_1_L DATA FIRST_RESID 1 DATA SEQUENCE ALLSFERKYR VPGGTLVGGN LFDFWVGPFY VGFFGVATFF FAALGIILIA DATA SEQUENCE WSAVLQGTWN PQLISVYPPA LEYGLGGAPL AKGGLWQIIT ICATGAFVSW DATA SEQUENCE ALREVEICRK LGIGYHIPFA FAFAILAYLT LVLFRPVMMG AWGYAFPYGI DATA SEQUENCE WTHLDWVSNT GYTYGNFHYN PAHMIAISFF FTNALALALH GALVLSAANP DATA SEQUENCE EKGKEMRTPN HEDTFFRDLV GYSIGTLGIH RLGLLLSLSA VFFSALCMII DATA SEQUENCE TGTIWFDQWV DWWQWWVKLP WWANIPGGIN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.525 177.584 -0.098 0.000 1.274 1 A CA 0.000 52.005 52.037 -0.053 0.000 0.836 1 A CB 0.000 18.970 19.000 -0.050 0.000 0.831 2 L N 0.098 121.245 121.223 -0.126 0.000 2.301 2 L HA 0.640 4.975 4.340 -0.008 0.000 0.264 2 L C -0.478 176.260 176.870 -0.221 0.000 1.016 2 L CA -0.912 53.819 54.840 -0.182 0.000 0.821 2 L CB 1.570 43.518 42.059 -0.185 0.000 1.346 2 L HN 0.679 nan 8.230 nan 0.000 0.429 3 L N 0.485 121.509 121.223 -0.331 0.000 2.417 3 L HA 0.106 4.441 4.340 -0.008 0.000 0.268 3 L C 1.568 178.142 176.870 -0.493 0.000 1.158 3 L CA -0.081 54.458 54.840 -0.502 0.000 0.819 3 L CB 1.544 43.082 42.059 -0.868 0.000 1.112 3 L HN 0.915 nan 8.230 nan 0.000 0.458 4 S N 1.634 117.100 115.700 -0.389 0.000 2.484 4 S HA -0.221 4.244 4.470 -0.008 0.000 0.250 4 S C 0.944 175.494 174.600 -0.084 0.000 0.995 4 S CA 1.332 59.421 58.200 -0.185 0.000 0.967 4 S CB -0.505 62.651 63.200 -0.074 0.000 0.752 4 S HN 0.660 nan 8.310 nan 0.000 0.517 5 F N -0.595 119.366 119.950 0.019 0.000 2.724 5 F HA 0.617 5.139 4.527 -0.008 0.000 0.310 5 F C 1.289 177.168 175.800 0.132 0.000 1.107 5 F CA -1.274 56.764 58.000 0.063 0.000 1.218 5 F CB -0.332 38.717 39.000 0.081 0.000 1.042 5 F HN 0.178 nan 8.300 nan 0.000 0.540 6 E N 1.358 121.582 120.200 0.040 0.000 2.076 6 E HA -0.133 4.212 4.350 -0.008 0.000 0.190 6 E C 2.272 178.959 176.600 0.145 0.000 0.979 6 E CA 0.698 57.173 56.400 0.125 0.000 0.807 6 E CB -0.004 29.605 29.700 -0.152 0.000 0.761 6 E HN 0.426 nan 8.360 nan 0.000 0.454 7 R N 1.218 121.727 120.500 0.015 0.000 2.189 7 R HA -0.272 4.063 4.340 -0.008 0.000 0.252 7 R C 2.310 178.602 176.300 -0.013 0.000 1.134 7 R CA 2.856 58.940 56.100 -0.027 0.000 0.954 7 R CB -0.389 29.892 30.300 -0.032 0.000 0.890 7 R HN 0.133 nan 8.270 nan 0.000 0.443 8 K N -1.336 119.044 120.400 -0.033 0.000 2.360 8 K HA -0.193 4.122 4.320 -0.008 0.000 0.201 8 K C 1.261 177.733 176.600 -0.213 0.000 1.046 8 K CA 1.791 57.982 56.287 -0.161 0.000 0.940 8 K CB -0.213 32.116 32.500 -0.285 0.000 0.748 8 K HN 0.396 nan 8.250 nan 0.000 0.465 9 Y N 1.045 121.354 120.300 0.014 0.000 2.509 9 Y HA 0.192 4.737 4.550 -0.007 0.000 0.270 9 Y C 0.847 176.777 175.900 0.050 0.000 1.103 9 Y CA -0.333 57.788 58.100 0.035 0.000 1.278 9 Y CB 0.338 38.828 38.460 0.050 0.000 1.087 9 Y HN -0.165 nan 8.280 nan 0.000 0.542 10 R N 2.169 122.724 120.500 0.092 0.000 4.113 10 R HA 0.112 4.447 4.340 -0.008 0.000 0.179 10 R C -0.241 176.189 176.300 0.216 0.000 1.781 10 R CA -0.052 56.040 56.100 -0.014 0.000 1.402 10 R CB -0.754 29.234 30.300 -0.520 0.000 1.375 10 R HN 0.122 nan 8.270 nan 0.000 0.786 11 V N -1.331 118.757 119.914 0.289 0.000 3.211 11 V HA 0.658 4.774 4.120 -0.008 0.000 0.319 11 V C -2.416 173.843 176.094 0.274 0.000 1.096 11 V CA -2.741 59.694 62.300 0.225 0.000 1.029 11 V CB 1.570 33.474 31.823 0.135 0.000 1.137 11 V HN 0.154 nan 8.190 nan 0.000 0.453 12 P HA 0.654 nan 4.420 nan 0.000 0.276 12 P C 0.106 177.479 177.300 0.120 0.000 1.244 12 P CA 1.176 64.373 63.100 0.163 0.000 0.801 12 P CB 0.838 32.613 31.700 0.126 0.000 1.006 13 G N -0.309 108.551 108.800 0.100 0.000 2.612 13 G HA2 0.363 4.319 3.960 -0.008 0.000 0.686 13 G HA3 0.363 4.319 3.960 -0.008 0.000 0.686 13 G C 0.293 175.227 174.900 0.058 0.000 1.274 13 G CA 0.214 45.360 45.100 0.077 0.000 0.849 13 G HN 1.039 nan 8.290 nan 0.000 0.595 14 G N -2.041 106.794 108.800 0.058 0.000 2.259 14 G HA2 0.184 4.139 3.960 -0.008 0.000 0.217 14 G HA3 0.184 4.139 3.960 -0.008 0.000 0.217 14 G C 1.289 176.233 174.900 0.073 0.000 1.001 14 G CA 1.205 46.335 45.100 0.049 0.000 0.627 14 G HN 2.863 nan 8.290 nan 0.000 0.501 15 T N 0.087 114.700 114.554 0.099 0.000 2.937 15 T HA 0.521 4.867 4.350 -0.008 0.000 0.316 15 T C 1.581 176.367 174.700 0.143 0.000 1.079 15 T CA 0.548 62.739 62.100 0.151 0.000 1.131 15 T CB 1.329 70.290 68.868 0.155 0.000 1.000 15 T HN 0.401 nan 8.240 nan 0.000 0.549 16 L N 1.845 123.192 121.223 0.208 0.000 2.408 16 L HA 0.351 4.686 4.340 -0.008 0.000 0.215 16 L C 0.219 177.196 176.870 0.178 0.000 1.081 16 L CA -0.066 54.886 54.840 0.188 0.000 0.840 16 L CB 0.360 42.547 42.059 0.213 0.000 1.002 16 L HN 0.484 nan 8.230 nan 0.000 0.468 17 V N -1.075 118.957 119.914 0.197 0.000 2.971 17 V HA 0.586 4.702 4.120 -0.008 0.000 0.309 17 V C 0.613 176.678 176.094 -0.048 0.000 1.130 17 V CA -0.185 62.102 62.300 -0.021 0.000 0.964 17 V CB 1.589 33.246 31.823 -0.276 0.000 1.029 17 V HN 0.264 nan 8.190 nan 0.000 0.427 18 G N 2.358 111.087 108.800 -0.119 0.000 2.184 18 G HA2 0.016 3.971 3.960 -0.008 0.000 0.264 18 G HA3 0.016 3.971 3.960 -0.008 0.000 0.264 18 G C 1.227 176.108 174.900 -0.031 0.000 0.975 18 G CA 0.897 45.958 45.100 -0.065 0.000 0.642 18 G HN 2.395 nan 8.290 nan 0.000 0.536 19 G N 1.225 110.026 108.800 0.002 0.000 2.651 19 G HA2 -0.340 3.615 3.960 -0.008 0.000 0.315 19 G HA3 -0.340 3.615 3.960 -0.008 0.000 0.315 19 G C 1.081 175.997 174.900 0.027 0.000 1.258 19 G CA 1.341 46.448 45.100 0.013 0.000 1.002 19 G HN 1.825 nan 8.290 nan 0.000 0.551 20 N N 1.083 119.789 118.700 0.010 0.000 2.398 20 N HA 0.106 4.841 4.740 -0.008 0.000 0.188 20 N C 2.154 177.664 175.510 0.000 0.000 1.122 20 N CA 1.198 54.266 53.050 0.029 0.000 0.866 20 N CB 0.142 38.651 38.487 0.038 0.000 0.970 20 N HN 0.599 nan 8.380 nan 0.000 0.462 21 L N 0.696 121.857 121.223 -0.104 0.000 1.978 21 L HA -0.063 4.272 4.340 -0.008 0.000 0.218 21 L C 1.026 177.743 176.870 -0.254 0.000 1.075 21 L CA 1.835 56.497 54.840 -0.296 0.000 0.767 21 L CB -0.768 40.936 42.059 -0.592 0.000 0.890 21 L HN 0.090 nan 8.230 nan 0.000 0.434 22 F N -1.265 118.711 119.950 0.044 0.000 2.684 22 F HA 0.211 4.734 4.527 -0.007 0.000 0.298 22 F C 0.477 175.886 175.800 -0.651 0.000 1.120 22 F CA -0.543 57.331 58.000 -0.210 0.000 1.332 22 F CB -0.123 38.733 39.000 -0.239 0.000 0.986 22 F HN 0.039 nan 8.300 nan 0.000 0.524 23 D N 2.124 122.463 120.400 -0.102 0.000 2.551 23 D HA 0.171 4.806 4.640 -0.008 0.000 0.223 23 D C -0.522 175.731 176.300 -0.079 0.000 1.144 23 D CA 0.188 54.113 54.000 -0.125 0.000 1.025 23 D CB -0.475 40.365 40.800 0.066 0.000 1.085 23 D HN 0.184 nan 8.370 nan 0.000 0.506 24 F N -0.785 118.999 119.950 -0.277 0.000 2.789 24 F HA 0.671 5.194 4.527 -0.008 0.000 0.319 24 F C -1.236 174.383 175.800 -0.302 0.000 1.168 24 F CA -1.570 56.346 58.000 -0.139 0.000 0.934 24 F CB 0.974 39.992 39.000 0.031 0.000 1.375 24 F HN -0.128 nan 8.300 nan 0.000 0.480 25 W N 0.870 122.377 121.300 0.345 0.000 2.689 25 W HA 0.691 5.346 4.660 -0.008 0.000 0.340 25 W C -1.490 175.193 176.519 0.274 0.000 1.060 25 W CA -1.142 56.348 57.345 0.242 0.000 1.218 25 W CB 2.294 31.889 29.460 0.225 0.000 1.410 25 W HN 0.309 nan 8.180 nan 0.000 0.528 26 V N 3.207 123.393 119.914 0.454 0.000 2.305 26 V HA 0.480 4.595 4.120 -0.008 0.000 0.275 26 V C 0.730 177.034 176.094 0.350 0.000 1.020 26 V CA 0.438 62.941 62.300 0.337 0.000 0.811 26 V CB 0.465 32.441 31.823 0.256 0.000 1.031 26 V HN 0.971 nan 8.190 nan 0.000 0.439 27 G N 7.586 116.544 108.800 0.265 0.000 2.543 27 G HA2 -0.230 3.725 3.960 -0.008 0.000 0.286 27 G HA3 -0.230 3.725 3.960 -0.008 0.000 0.286 27 G C -1.477 173.524 174.900 0.169 0.000 1.153 27 G CA 0.522 45.739 45.100 0.195 0.000 0.968 27 G HN 0.554 nan 8.290 nan 0.000 0.544 28 P HA 0.282 nan 4.420 nan 0.000 0.224 28 P C 0.702 178.041 177.300 0.066 0.000 1.159 28 P CA 0.414 63.481 63.100 -0.055 0.000 0.824 28 P CB 0.057 31.588 31.700 -0.282 0.000 0.833 29 F N -0.293 119.804 119.950 0.244 0.000 2.538 29 F HA 0.118 4.640 4.527 -0.008 0.000 0.371 29 F C 0.992 176.976 175.800 0.307 0.000 1.087 29 F CA -0.292 57.853 58.000 0.243 0.000 1.250 29 F CB -0.268 38.826 39.000 0.156 0.000 1.110 29 F HN -0.052 nan 8.300 nan 0.000 0.570 30 Y N 3.277 123.736 120.300 0.266 0.000 2.310 30 Y HA 0.455 5.000 4.550 -0.008 0.000 0.326 30 Y C 0.086 175.874 175.900 -0.187 0.000 1.151 30 Y CA -0.768 57.226 58.100 -0.177 0.000 1.195 30 Y CB 0.969 39.262 38.460 -0.279 0.000 1.210 30 Y HN 0.428 nan 8.280 nan 0.000 0.483 31 V N 3.866 122.993 119.914 -1.311 0.000 2.607 31 V HA 0.403 4.518 4.120 -0.008 0.000 0.228 31 V C 1.019 176.532 176.094 -0.970 0.000 1.106 31 V CA 0.559 62.289 62.300 -0.950 0.000 1.141 31 V CB -1.230 30.061 31.823 -0.887 0.000 0.808 31 V HN 1.258 nan 8.190 nan 0.000 0.501 32 G N -0.375 107.754 108.800 -1.119 0.000 2.856 32 G HA2 -0.294 3.661 3.960 -0.008 0.000 0.674 32 G HA3 -0.294 3.661 3.960 -0.008 0.000 0.674 32 G C 0.073 174.838 174.900 -0.225 0.000 1.519 32 G CA 0.285 45.143 45.100 -0.402 0.000 0.940 32 G HN 0.531 nan 8.290 nan 0.000 0.564 33 F N 0.811 120.686 119.950 -0.125 0.000 2.063 33 F HA -0.046 4.476 4.527 -0.008 0.000 0.298 33 F C 2.382 177.896 175.800 -0.477 0.000 1.109 33 F CA 2.762 60.535 58.000 -0.379 0.000 1.212 33 F CB -0.426 38.391 39.000 -0.304 0.000 0.973 33 F HN 0.351 nan 8.300 nan 0.000 0.480 34 F N 0.443 120.204 119.950 -0.316 0.000 2.604 34 F HA 0.084 4.606 4.527 -0.008 0.000 0.298 34 F C 2.565 178.208 175.800 -0.261 0.000 1.131 34 F CA 0.864 58.662 58.000 -0.337 0.000 1.457 34 F CB -1.240 37.726 39.000 -0.056 0.000 1.095 34 F HN 0.088 nan 8.300 nan 0.000 0.574 35 G N -0.158 108.544 108.800 -0.163 0.000 2.403 35 G HA2 -0.129 3.827 3.960 -0.008 0.000 0.216 35 G HA3 -0.129 3.827 3.960 -0.008 0.000 0.216 35 G C 1.772 176.564 174.900 -0.180 0.000 1.154 35 G CA 0.903 45.908 45.100 -0.159 0.000 0.784 35 G HN 0.230 nan 8.290 nan 0.000 0.538 36 V N 1.595 121.261 119.914 -0.412 0.000 2.307 36 V HA -0.098 4.017 4.120 -0.008 0.000 0.245 36 V C 3.331 179.263 176.094 -0.269 0.000 1.045 36 V CA 1.963 64.006 62.300 -0.430 0.000 1.024 36 V CB -0.868 30.463 31.823 -0.820 0.000 0.651 36 V HN 0.444 nan 8.190 nan 0.000 0.449 37 A N -0.271 122.274 122.820 -0.457 0.000 1.908 37 A HA -0.262 4.053 4.320 -0.008 0.000 0.218 37 A C 2.395 180.118 177.584 0.232 0.000 1.181 37 A CA 2.666 54.581 52.037 -0.204 0.000 0.627 37 A CB -1.075 17.739 19.000 -0.310 0.000 0.818 37 A HN 0.505 nan 8.150 nan 0.000 0.445 38 T N -0.953 113.733 114.554 0.220 0.000 2.684 38 T HA -0.162 4.183 4.350 -0.008 0.000 0.267 38 T C 1.600 176.453 174.700 0.255 0.000 1.036 38 T CA 1.651 63.944 62.100 0.322 0.000 1.148 38 T CB -0.431 68.656 68.868 0.365 0.000 0.863 38 T HN 0.467 nan 8.240 nan 0.000 0.436 39 F N 1.144 121.128 119.950 0.057 0.000 2.065 39 F HA -0.130 4.393 4.527 -0.007 0.000 0.298 39 F C 1.930 177.725 175.800 -0.009 0.000 1.112 39 F CA 1.348 59.350 58.000 0.004 0.000 1.212 39 F CB -0.555 38.420 39.000 -0.042 0.000 0.975 39 F HN 0.152 nan 8.300 nan 0.000 0.476 40 F N 0.370 120.346 119.950 0.043 0.000 2.027 40 F HA -0.305 4.217 4.527 -0.007 0.000 0.297 40 F C 2.092 177.748 175.800 -0.241 0.000 1.129 40 F CA 2.106 60.009 58.000 -0.161 0.000 1.195 40 F CB -1.269 37.514 39.000 -0.362 0.000 0.960 40 F HN 0.015 nan 8.300 nan 0.000 0.485 41 F N 0.435 120.253 119.950 -0.221 0.000 2.126 41 F HA -0.192 4.330 4.527 -0.007 0.000 0.299 41 F C 2.611 178.178 175.800 -0.388 0.000 1.096 41 F CA 1.287 59.074 58.000 -0.356 0.000 1.255 41 F CB -1.287 37.625 39.000 -0.148 0.000 0.997 41 F HN 0.148 nan 8.300 nan 0.000 0.479 42 A N 0.253 122.999 122.820 -0.124 0.000 1.858 42 A HA -0.144 4.172 4.320 -0.008 0.000 0.216 42 A C 2.417 179.799 177.584 -0.336 0.000 1.190 42 A CA 1.966 53.863 52.037 -0.233 0.000 0.617 42 A CB -1.417 17.452 19.000 -0.218 0.000 0.827 42 A HN 0.323 nan 8.150 nan 0.000 0.443 43 A N -0.655 121.880 122.820 -0.475 0.000 1.883 43 A HA -0.098 4.217 4.320 -0.008 0.000 0.217 43 A C 2.155 179.531 177.584 -0.347 0.000 1.186 43 A CA 1.895 53.656 52.037 -0.461 0.000 0.624 43 A CB -0.709 17.952 19.000 -0.564 0.000 0.822 43 A HN 0.748 nan 8.150 nan 0.000 0.444 44 L N 0.093 121.052 121.223 -0.441 0.000 2.083 44 L HA -0.047 4.288 4.340 -0.008 0.000 0.209 44 L C 2.349 179.079 176.870 -0.235 0.000 1.083 44 L CA 2.334 56.946 54.840 -0.380 0.000 0.752 44 L CB -1.043 40.658 42.059 -0.598 0.000 0.899 44 L HN 0.304 nan 8.230 nan 0.000 0.433 45 G N -0.568 108.087 108.800 -0.243 0.000 2.394 45 G HA2 -0.180 3.775 3.960 -0.008 0.000 0.215 45 G HA3 -0.180 3.775 3.960 -0.008 0.000 0.215 45 G C 1.609 176.418 174.900 -0.151 0.000 1.165 45 G CA 0.931 45.911 45.100 -0.199 0.000 0.784 45 G HN 0.469 nan 8.290 nan 0.000 0.535 46 I N 0.371 120.845 120.570 -0.159 0.000 2.394 46 I HA -0.068 4.098 4.170 -0.008 0.000 0.251 46 I C 2.559 178.654 176.117 -0.036 0.000 1.136 46 I CA 0.610 61.847 61.300 -0.104 0.000 1.425 46 I CB -0.143 37.779 38.000 -0.131 0.000 1.079 46 I HN 0.141 nan 8.210 nan 0.000 0.425 47 I N 0.145 120.684 120.570 -0.052 0.000 2.202 47 I HA -0.266 3.900 4.170 -0.008 0.000 0.242 47 I C 2.258 178.442 176.117 0.112 0.000 1.091 47 I CA 1.169 62.476 61.300 0.013 0.000 1.368 47 I CB -0.148 37.828 38.000 -0.041 0.000 1.058 47 I HN 0.162 nan 8.210 nan 0.000 0.410 48 L N 0.217 121.497 121.223 0.095 0.000 2.191 48 L HA -0.158 4.177 4.340 -0.008 0.000 0.212 48 L C 2.241 179.178 176.870 0.112 0.000 1.103 48 L CA 1.736 56.688 54.840 0.187 0.000 0.769 48 L CB -0.698 41.408 42.059 0.078 0.000 0.908 48 L HN 0.206 nan 8.230 nan 0.000 0.438 49 I N -1.075 119.526 120.570 0.050 0.000 2.333 49 I HA -0.209 3.956 4.170 -0.008 0.000 0.246 49 I C 2.506 178.658 176.117 0.059 0.000 1.106 49 I CA 0.960 62.276 61.300 0.027 0.000 1.411 49 I CB -0.390 37.609 38.000 -0.001 0.000 1.082 49 I HN 0.184 nan 8.210 nan 0.000 0.420 50 A N 0.219 123.118 122.820 0.131 0.000 1.972 50 A HA -0.258 4.057 4.320 -0.008 0.000 0.219 50 A C 2.111 179.808 177.584 0.188 0.000 1.169 50 A CA 1.329 53.498 52.037 0.220 0.000 0.635 50 A CB -0.947 18.257 19.000 0.339 0.000 0.810 50 A HN 0.692 nan 8.150 nan 0.000 0.446 51 W N 0.604 121.902 121.300 -0.005 0.000 2.436 51 W HA -0.012 4.645 4.660 -0.005 0.000 0.284 51 W C 2.395 178.870 176.519 -0.074 0.000 1.225 51 W CA 0.891 58.221 57.345 -0.024 0.000 1.271 51 W CB -0.756 28.696 29.460 -0.013 0.000 1.114 51 W HN 0.295 nan 8.180 nan 0.000 0.559 52 S N 0.151 115.826 115.700 -0.042 0.000 2.428 52 S HA -0.048 4.417 4.470 -0.008 0.000 0.230 52 S C 2.041 176.546 174.600 -0.158 0.000 1.014 52 S CA 1.441 59.529 58.200 -0.186 0.000 0.957 52 S CB -0.547 62.572 63.200 -0.135 0.000 0.784 52 S HN 0.230 nan 8.310 nan 0.000 0.499 53 A N 0.700 123.402 122.820 -0.198 0.000 1.930 53 A HA 0.051 4.366 4.320 -0.008 0.000 0.217 53 A C 2.253 179.571 177.584 -0.444 0.000 1.175 53 A CA 1.481 53.294 52.037 -0.373 0.000 0.627 53 A CB -0.862 17.759 19.000 -0.631 0.000 0.815 53 A HN 0.422 nan 8.150 nan 0.000 0.443 54 V N 0.404 120.109 119.914 -0.348 0.000 2.261 54 V HA -0.267 3.849 4.120 -0.008 0.000 0.246 54 V C 2.494 178.535 176.094 -0.088 0.000 1.047 54 V CA 2.033 64.221 62.300 -0.187 0.000 1.015 54 V CB -0.852 31.012 31.823 0.069 0.000 0.642 54 V HN 0.588 nan 8.190 nan 0.000 0.446 55 L N -0.431 120.764 121.223 -0.048 0.000 2.353 55 L HA -0.216 4.119 4.340 -0.008 0.000 0.220 55 L C 2.490 179.315 176.870 -0.075 0.000 1.133 55 L CA 1.425 56.233 54.840 -0.052 0.000 0.798 55 L CB -0.498 41.494 42.059 -0.111 0.000 0.922 55 L HN 0.444 nan 8.230 nan 0.000 0.445 56 Q N 0.009 119.745 119.800 -0.107 0.000 2.165 56 Q HA 0.014 4.349 4.340 -0.008 0.000 0.197 56 Q C 1.274 177.226 176.000 -0.081 0.000 0.952 56 Q CA 1.005 56.758 55.803 -0.085 0.000 0.848 56 Q CB 0.471 29.157 28.738 -0.087 0.000 0.931 56 Q HN 0.464 nan 8.270 nan 0.000 0.470 57 G N 0.467 109.190 108.800 -0.128 0.000 2.145 57 G HA2 -0.150 3.805 3.960 -0.008 0.000 0.145 57 G HA3 -0.150 3.805 3.960 -0.008 0.000 0.145 57 G C -0.089 174.743 174.900 -0.113 0.000 1.017 57 G CA 0.086 45.128 45.100 -0.097 0.000 0.682 57 G HN 0.462 nan 8.290 nan 0.000 0.504 58 T N -4.200 110.217 114.554 -0.228 0.000 2.802 58 T HA 0.569 4.914 4.350 -0.008 0.000 0.311 58 T C -0.404 174.075 174.700 -0.369 0.000 1.405 58 T CA -0.607 61.388 62.100 -0.175 0.000 1.016 58 T CB 1.550 70.393 68.868 -0.042 0.000 1.352 58 T HN 0.380 nan 8.240 nan 0.000 0.498 59 W N 0.433 121.763 121.300 0.051 0.000 2.499 59 W HA 0.383 5.039 4.660 -0.007 0.000 0.362 59 W C 0.505 177.055 176.519 0.051 0.000 0.945 59 W CA -0.605 56.768 57.345 0.048 0.000 1.721 59 W CB 0.649 30.132 29.460 0.039 0.000 1.156 59 W HN 0.587 nan 8.180 nan 0.000 0.547 60 N N 1.731 120.553 118.700 0.202 0.000 2.402 60 N HA 0.129 4.864 4.740 -0.008 0.000 0.252 60 N C -1.602 174.003 175.510 0.158 0.000 1.118 60 N CA -1.729 51.421 53.050 0.167 0.000 0.945 60 N CB 1.386 39.950 38.487 0.128 0.000 1.147 60 N HN -0.187 nan 8.380 nan 0.000 0.495 61 P HA -0.187 nan 4.420 nan 0.000 0.217 61 P C 0.453 177.857 177.300 0.172 0.000 1.151 61 P CA 1.560 64.748 63.100 0.146 0.000 0.849 61 P CB 0.224 31.999 31.700 0.125 0.000 0.787 62 Q N -1.684 118.255 119.800 0.232 0.000 2.482 62 Q HA 0.069 4.405 4.340 -0.008 0.000 0.209 62 Q C 1.637 177.840 176.000 0.339 0.000 0.961 62 Q CA 0.563 56.602 55.803 0.394 0.000 0.945 62 Q CB -0.127 28.883 28.738 0.453 0.000 1.012 62 Q HN 0.343 nan 8.270 nan 0.000 0.515 63 L N -0.615 120.730 121.223 0.203 0.000 2.577 63 L HA 0.230 4.565 4.340 -0.008 0.000 0.225 63 L C 0.630 177.572 176.870 0.119 0.000 1.053 63 L CA -0.244 54.687 54.840 0.152 0.000 0.866 63 L CB 0.490 42.610 42.059 0.101 0.000 1.132 63 L HN 0.120 nan 8.230 nan 0.000 0.486 64 I N 0.732 121.357 120.570 0.090 0.000 2.845 64 I HA -0.097 4.068 4.170 -0.008 0.000 0.296 64 I C 0.480 176.631 176.117 0.056 0.000 1.216 64 I CA 0.892 62.219 61.300 0.044 0.000 1.438 64 I CB 0.476 38.494 38.000 0.029 0.000 1.342 64 I HN 0.073 nan 8.210 nan 0.000 0.577 65 S N 5.513 121.230 115.700 0.029 0.000 2.616 65 S HA 0.335 4.801 4.470 -0.008 0.000 0.276 65 S C -1.001 173.548 174.600 -0.084 0.000 1.159 65 S CA -0.751 57.419 58.200 -0.050 0.000 1.000 65 S CB 0.946 64.097 63.200 -0.082 0.000 1.117 65 S HN 0.274 nan 8.310 nan 0.000 0.464 66 V N 6.601 126.468 119.914 -0.079 0.000 2.334 66 V HA 0.412 4.527 4.120 -0.008 0.000 0.267 66 V C -0.663 175.359 176.094 -0.119 0.000 1.040 66 V CA -0.378 61.916 62.300 -0.011 0.000 0.866 66 V CB -0.571 31.313 31.823 0.101 0.000 1.019 66 V HN 0.806 nan 8.190 nan 0.000 0.468 67 Y N 6.953 127.189 120.300 -0.106 0.000 2.307 67 Y HA 0.435 4.977 4.550 -0.013 0.000 0.324 67 Y C -1.563 174.025 175.900 -0.519 0.000 1.238 67 Y CA -2.234 55.696 58.100 -0.283 0.000 1.280 67 Y CB 0.764 39.096 38.460 -0.213 0.000 1.248 67 Y HN 0.400 nan 8.280 nan 0.000 0.508 68 P HA 0.231 nan 4.420 nan 0.000 0.278 68 P C -2.718 174.237 177.300 -0.574 0.000 1.266 68 P CA -1.938 60.418 63.100 -1.241 0.000 0.807 68 P CB 0.644 31.102 31.700 -2.070 0.000 1.094 69 P HA 0.009 nan 4.420 nan 0.000 0.267 69 P C -0.162 177.000 177.300 -0.231 0.000 1.201 69 P CA 0.595 63.463 63.100 -0.385 0.000 0.775 69 P CB 0.007 31.550 31.700 -0.263 0.000 0.854 70 A N 2.462 125.208 122.820 -0.123 0.000 2.313 70 A HA 0.154 4.470 4.320 -0.008 0.000 0.261 70 A C 1.499 179.117 177.584 0.057 0.000 1.090 70 A CA -0.354 51.676 52.037 -0.011 0.000 0.807 70 A CB -0.473 18.570 19.000 0.071 0.000 1.055 70 A HN 0.641 nan 8.150 nan 0.000 0.492 71 L N -0.053 121.136 121.223 -0.057 0.000 2.351 71 L HA -0.200 4.135 4.340 -0.008 0.000 0.220 71 L C 2.271 179.143 176.870 0.004 0.000 1.127 71 L CA 1.727 56.512 54.840 -0.092 0.000 0.786 71 L CB -0.451 41.507 42.059 -0.167 0.000 0.914 71 L HN 0.977 nan 8.230 nan 0.000 0.443 72 E N -0.285 119.946 120.200 0.051 0.000 2.268 72 E HA -0.202 4.143 4.350 -0.008 0.000 0.195 72 E C 1.353 177.899 176.600 -0.090 0.000 0.995 72 E CA 0.962 57.342 56.400 -0.034 0.000 0.836 72 E CB 0.136 29.783 29.700 -0.089 0.000 0.763 72 E HN 0.535 nan 8.360 nan 0.000 0.491 73 Y N -0.517 119.776 120.300 -0.012 0.000 2.457 73 Y HA 0.227 4.771 4.550 -0.010 0.000 0.263 73 Y C 1.514 177.438 175.900 0.040 0.000 1.164 73 Y CA 0.204 58.322 58.100 0.030 0.000 1.274 73 Y CB 0.132 38.631 38.460 0.065 0.000 1.097 73 Y HN 0.103 nan 8.280 nan 0.000 0.523 74 G N 1.208 110.080 108.800 0.119 0.000 2.661 74 G HA2 -0.358 3.598 3.960 -0.008 0.000 0.327 74 G HA3 -0.358 3.598 3.960 -0.008 0.000 0.327 74 G C 0.686 175.556 174.900 -0.050 0.000 1.320 74 G CA 0.846 45.960 45.100 0.023 0.000 0.997 74 G HN 0.320 nan 8.290 nan 0.000 0.543 75 L N 2.445 123.577 121.223 -0.153 0.000 2.685 75 L HA 0.448 4.783 4.340 -0.008 0.000 0.233 75 L C 1.650 178.578 176.870 0.097 0.000 1.173 75 L CA 0.135 54.730 54.840 -0.409 0.000 0.961 75 L CB -0.465 41.326 42.059 -0.447 0.000 1.217 75 L HN 0.644 nan 8.230 nan 0.000 0.478 76 G N -0.693 108.253 108.800 0.243 0.000 2.511 76 G HA2 0.500 4.456 3.960 -0.008 0.000 0.316 76 G HA3 0.500 4.456 3.960 -0.008 0.000 0.316 76 G C 0.277 175.418 174.900 0.403 0.000 1.210 76 G CA -0.117 45.161 45.100 0.297 0.000 0.969 76 G HN 0.149 nan 8.290 nan 0.000 0.492 77 G N -1.339 107.631 108.800 0.283 0.000 2.647 77 G HA2 0.614 4.570 3.960 -0.008 0.000 0.271 77 G HA3 0.614 4.570 3.960 -0.008 0.000 0.271 77 G C -0.068 174.963 174.900 0.218 0.000 1.300 77 G CA 0.651 45.871 45.100 0.201 0.000 0.997 77 G HN 1.586 nan 8.290 nan 0.000 0.533 78 A N -0.572 122.288 122.820 0.065 0.000 2.605 78 A HA 0.728 5.043 4.320 -0.008 0.000 0.294 78 A C -2.993 174.549 177.584 -0.069 0.000 1.062 78 A CA -1.097 50.905 52.037 -0.059 0.000 0.682 78 A CB 1.175 19.810 19.000 -0.608 0.000 1.278 78 A HN 0.494 nan 8.150 nan 0.000 0.410 79 P HA 0.158 nan 4.420 nan 0.000 0.262 79 P C 1.029 178.260 177.300 -0.115 0.000 1.182 79 P CA -0.043 63.038 63.100 -0.032 0.000 0.761 79 P CB 0.330 32.037 31.700 0.012 0.000 0.795 80 L N 2.186 123.340 121.223 -0.116 0.000 2.302 80 L HA -0.325 4.011 4.340 -0.008 0.000 0.218 80 L C 2.012 178.719 176.870 -0.271 0.000 1.100 80 L CA 1.962 56.674 54.840 -0.212 0.000 0.774 80 L CB -0.739 41.159 42.059 -0.267 0.000 0.896 80 L HN 0.468 nan 8.230 nan 0.000 0.439 81 A N -0.608 122.090 122.820 -0.203 0.000 2.030 81 A HA -0.021 4.294 4.320 -0.008 0.000 0.215 81 A C 1.678 179.163 177.584 -0.165 0.000 1.164 81 A CA 0.561 52.485 52.037 -0.190 0.000 0.697 81 A CB 0.090 19.013 19.000 -0.128 0.000 0.827 81 A HN 0.302 nan 8.150 nan 0.000 0.457 82 K N -0.806 119.485 120.400 -0.182 0.000 2.832 82 K HA 0.402 4.717 4.320 -0.008 0.000 0.211 82 K C 0.566 176.943 176.600 -0.373 0.000 1.112 82 K CA 0.369 56.516 56.287 -0.233 0.000 1.108 82 K CB 0.432 32.824 32.500 -0.181 0.000 0.899 82 K HN 0.463 nan 8.250 nan 0.000 0.464 83 G N -0.209 108.425 108.800 -0.277 0.000 2.705 83 G HA2 -0.213 3.742 3.960 -0.008 0.000 0.193 83 G HA3 -0.213 3.742 3.960 -0.008 0.000 0.193 83 G C 1.021 175.823 174.900 -0.162 0.000 1.015 83 G CA -0.187 44.751 45.100 -0.270 0.000 0.743 83 G HN 0.388 nan 8.290 nan 0.000 0.476 84 G N 1.247 109.937 108.800 -0.184 0.000 2.459 84 G HA2 -0.062 3.894 3.960 -0.008 0.000 0.217 84 G HA3 -0.062 3.894 3.960 -0.008 0.000 0.217 84 G C 1.867 176.691 174.900 -0.126 0.000 1.183 84 G CA 1.354 46.370 45.100 -0.139 0.000 0.776 84 G HN 0.585 nan 8.290 nan 0.000 0.552 85 L N -1.222 119.903 121.223 -0.165 0.000 2.013 85 L HA -0.138 4.197 4.340 -0.008 0.000 0.212 85 L C 2.619 179.435 176.870 -0.089 0.000 1.073 85 L CA 1.722 56.460 54.840 -0.170 0.000 0.753 85 L CB -0.410 41.494 42.059 -0.258 0.000 0.890 85 L HN 0.499 nan 8.230 nan 0.000 0.432 86 W N 0.937 122.093 121.300 -0.241 0.000 2.315 86 W HA -0.289 4.369 4.660 -0.003 0.000 0.323 86 W C 2.724 179.081 176.519 -0.270 0.000 1.233 86 W CA 1.931 59.119 57.345 -0.263 0.000 1.267 86 W CB -0.368 28.864 29.460 -0.380 0.000 1.160 86 W HN 0.104 nan 8.180 nan 0.000 0.474 87 Q N -0.153 119.627 119.800 -0.033 0.000 2.096 87 Q HA -0.285 4.050 4.340 -0.008 0.000 0.208 87 Q C 2.135 177.905 176.000 -0.384 0.000 0.993 87 Q CA 2.787 58.401 55.803 -0.314 0.000 0.862 87 Q CB -0.678 27.903 28.738 -0.261 0.000 0.915 87 Q HN 0.459 nan 8.270 nan 0.000 0.416 88 I N -0.151 120.275 120.570 -0.240 0.000 2.546 88 I HA -0.207 3.958 4.170 -0.008 0.000 0.255 88 I C 1.960 177.947 176.117 -0.218 0.000 1.163 88 I CA 0.740 61.930 61.300 -0.183 0.000 1.457 88 I CB -0.175 37.768 38.000 -0.096 0.000 1.092 88 I HN 0.208 nan 8.210 nan 0.000 0.434 89 I N 0.327 120.735 120.570 -0.269 0.000 2.406 89 I HA -0.189 3.976 4.170 -0.008 0.000 0.249 89 I C 2.480 178.373 176.117 -0.373 0.000 1.122 89 I CA 1.198 62.335 61.300 -0.271 0.000 1.431 89 I CB -0.466 37.419 38.000 -0.191 0.000 1.087 89 I HN 0.141 nan 8.210 nan 0.000 0.424 90 T N 1.452 115.682 114.554 -0.540 0.000 2.759 90 T HA -0.115 4.231 4.350 -0.008 0.000 0.269 90 T C 1.950 176.414 174.700 -0.394 0.000 1.042 90 T CA 1.132 62.886 62.100 -0.577 0.000 1.140 90 T CB -0.068 68.137 68.868 -1.105 0.000 0.864 90 T HN 0.124 nan 8.240 nan 0.000 0.455 91 I N 0.994 121.356 120.570 -0.347 0.000 2.252 91 I HA -0.112 4.053 4.170 -0.008 0.000 0.245 91 I C 2.666 178.650 176.117 -0.222 0.000 1.102 91 I CA 0.815 61.979 61.300 -0.226 0.000 1.385 91 I CB -1.437 36.486 38.000 -0.128 0.000 1.064 91 I HN 0.333 nan 8.210 nan 0.000 0.414 92 C N 0.896 120.079 119.300 -0.195 0.000 2.422 92 C HA -0.047 4.408 4.460 -0.008 0.000 0.279 92 C C 3.136 177.874 174.990 -0.420 0.000 1.305 92 C CA 0.738 59.671 59.018 -0.141 0.000 1.757 92 C CB -1.216 26.434 27.740 -0.149 0.000 1.962 92 C HN 0.579 nan 8.230 nan 0.000 0.499 93 A N 0.574 123.054 122.820 -0.566 0.000 1.855 93 A HA -0.158 4.157 4.320 -0.008 0.000 0.215 93 A C 2.221 179.064 177.584 -1.234 0.000 1.191 93 A CA 2.458 53.878 52.037 -1.027 0.000 0.613 93 A CB -1.168 17.328 19.000 -0.839 0.000 0.829 93 A HN 0.527 nan 8.150 nan 0.000 0.442 94 T N -0.186 114.011 114.554 -0.596 0.000 2.788 94 T HA -0.044 4.301 4.350 -0.008 0.000 0.268 94 T C 1.888 176.309 174.700 -0.465 0.000 1.044 94 T CA 1.421 63.316 62.100 -0.342 0.000 1.139 94 T CB -0.537 68.234 68.868 -0.162 0.000 0.867 94 T HN 0.577 nan 8.240 nan 0.000 0.454 95 G N 0.654 109.010 108.800 -0.741 0.000 2.448 95 G HA2 0.094 4.050 3.960 -0.008 0.000 0.218 95 G HA3 0.094 4.050 3.960 -0.008 0.000 0.218 95 G C 1.711 175.983 174.900 -1.048 0.000 1.135 95 G CA 0.763 45.059 45.100 -1.340 0.000 0.784 95 G HN 0.572 nan 8.290 nan 0.000 0.543 96 A N 0.665 123.084 122.820 -0.668 0.000 1.874 96 A HA 0.268 4.583 4.320 -0.008 0.000 0.214 96 A C 2.080 179.706 177.584 0.071 0.000 1.189 96 A CA 1.033 52.945 52.037 -0.209 0.000 0.615 96 A CB -0.417 18.416 19.000 -0.278 0.000 0.830 96 A HN 0.189 nan 8.150 nan 0.000 0.443 97 F N 0.328 120.255 119.950 -0.038 0.000 2.051 97 F HA -0.137 4.385 4.527 -0.009 0.000 0.296 97 F C 2.564 178.458 175.800 0.158 0.000 1.122 97 F CA 0.891 58.945 58.000 0.091 0.000 1.201 97 F CB -1.421 37.496 39.000 -0.137 0.000 0.978 97 F HN 0.014 nan 8.300 nan 0.000 0.472 98 V N -0.258 119.755 119.914 0.166 0.000 2.324 98 V HA -0.306 3.809 4.120 -0.008 0.000 0.250 98 V C 2.369 178.553 176.094 0.150 0.000 1.060 98 V CA 2.202 64.555 62.300 0.088 0.000 1.042 98 V CB -1.022 30.798 31.823 -0.004 0.000 0.650 98 V HN 0.332 nan 8.190 nan 0.000 0.450 99 S N -1.507 114.309 115.700 0.194 0.000 2.368 99 S HA -0.214 4.251 4.470 -0.008 0.000 0.224 99 S C 1.621 176.394 174.600 0.289 0.000 1.029 99 S CA 1.390 59.774 58.200 0.306 0.000 0.988 99 S CB -0.425 62.986 63.200 0.352 0.000 0.838 99 S HN 0.779 nan 8.310 nan 0.000 0.462 100 W N 2.571 124.002 121.300 0.219 0.000 2.338 100 W HA -0.208 4.448 4.660 -0.007 0.000 0.304 100 W C 2.454 179.113 176.519 0.233 0.000 1.212 100 W CA 1.556 59.042 57.345 0.234 0.000 1.264 100 W CB -0.556 29.088 29.460 0.307 0.000 1.142 100 W HN 0.353 nan 8.180 nan 0.000 0.512 101 A N 0.774 123.897 122.820 0.506 0.000 1.877 101 A HA -0.195 4.120 4.320 -0.008 0.000 0.216 101 A C 2.174 179.775 177.584 0.028 0.000 1.186 101 A CA 1.817 54.076 52.037 0.370 0.000 0.620 101 A CB -1.250 17.956 19.000 0.343 0.000 0.822 101 A HN 0.328 nan 8.150 nan 0.000 0.443 102 L N -0.988 120.154 121.223 -0.134 0.000 2.191 102 L HA -0.151 4.184 4.340 -0.008 0.000 0.212 102 L C 2.708 179.337 176.870 -0.403 0.000 1.103 102 L CA 1.527 56.085 54.840 -0.470 0.000 0.769 102 L CB -0.429 40.966 42.059 -1.106 0.000 0.908 102 L HN 0.487 nan 8.230 nan 0.000 0.438 103 R N 0.621 120.997 120.500 -0.208 0.000 2.115 103 R HA -0.147 4.188 4.340 -0.008 0.000 0.230 103 R C 1.956 178.176 176.300 -0.133 0.000 1.111 103 R CA 1.213 57.251 56.100 -0.103 0.000 0.976 103 R CB 0.031 30.227 30.300 -0.172 0.000 0.870 103 R HN 0.416 nan 8.270 nan 0.000 0.445 104 E N -0.255 119.847 120.200 -0.163 0.000 2.152 104 E HA -0.103 4.242 4.350 -0.008 0.000 0.192 104 E C 1.911 178.506 176.600 -0.010 0.000 0.983 104 E CA 1.056 57.401 56.400 -0.091 0.000 0.818 104 E CB 0.214 29.892 29.700 -0.037 0.000 0.758 104 E HN 0.148 nan 8.360 nan 0.000 0.467 105 V N 1.833 121.725 119.914 -0.037 0.000 2.343 105 V HA -0.251 3.864 4.120 -0.008 0.000 0.247 105 V C 2.050 178.161 176.094 0.028 0.000 1.051 105 V CA 1.811 64.096 62.300 -0.026 0.000 1.036 105 V CB -0.439 31.249 31.823 -0.224 0.000 0.654 105 V HN 0.238 nan 8.190 nan 0.000 0.451 106 E N -0.039 120.151 120.200 -0.018 0.000 2.077 106 E HA -0.173 4.172 4.350 -0.008 0.000 0.193 106 E C 2.222 178.775 176.600 -0.078 0.000 0.989 106 E CA 1.437 57.842 56.400 0.007 0.000 0.800 106 E CB -0.183 29.571 29.700 0.090 0.000 0.746 106 E HN 0.551 nan 8.360 nan 0.000 0.452 107 I N 0.878 121.371 120.570 -0.128 0.000 2.226 107 I HA -0.304 3.861 4.170 -0.008 0.000 0.245 107 I C 2.487 178.574 176.117 -0.051 0.000 1.100 107 I CA 0.656 61.844 61.300 -0.186 0.000 1.374 107 I CB -0.367 37.548 38.000 -0.141 0.000 1.057 107 I HN 0.243 nan 8.210 nan 0.000 0.413 108 C N 0.834 120.158 119.300 0.040 0.000 2.413 108 C HA -0.152 4.304 4.460 -0.008 0.000 0.276 108 C C 2.910 177.937 174.990 0.062 0.000 1.248 108 C CA 0.850 59.917 59.018 0.081 0.000 1.742 108 C CB -1.275 26.600 27.740 0.224 0.000 2.017 108 C HN 0.445 nan 8.230 nan 0.000 0.481 109 R N 0.981 121.554 120.500 0.121 0.000 2.081 109 R HA -0.143 4.192 4.340 -0.008 0.000 0.235 109 R C 2.271 178.598 176.300 0.045 0.000 1.131 109 R CA 1.256 57.416 56.100 0.099 0.000 0.960 109 R CB -0.390 29.991 30.300 0.134 0.000 0.856 109 R HN 0.557 nan 8.270 nan 0.000 0.436 110 K N 1.113 121.518 120.400 0.009 0.000 2.217 110 K HA -0.051 4.264 4.320 -0.008 0.000 0.202 110 K C 1.728 178.369 176.600 0.069 0.000 1.051 110 K CA 0.899 57.199 56.287 0.022 0.000 0.952 110 K CB 0.160 32.631 32.500 -0.049 0.000 0.736 110 K HN 0.166 nan 8.250 nan 0.000 0.453 111 L N -0.456 120.794 121.223 0.045 0.000 2.529 111 L HA 0.147 4.482 4.340 -0.008 0.000 0.223 111 L C 0.961 177.863 176.870 0.053 0.000 1.113 111 L CA 0.459 55.337 54.840 0.063 0.000 0.861 111 L CB 0.236 42.297 42.059 0.004 0.000 1.012 111 L HN 0.476 nan 8.230 nan 0.000 0.461 112 G N 1.787 110.601 108.800 0.024 0.000 2.176 112 G HA2 -0.283 3.672 3.960 -0.008 0.000 0.252 112 G HA3 -0.283 3.672 3.960 -0.008 0.000 0.252 112 G C 0.225 175.098 174.900 -0.046 0.000 1.024 112 G CA 0.666 45.763 45.100 -0.005 0.000 0.755 112 G HN 0.479 nan 8.290 nan 0.000 0.507 113 I N -2.417 118.113 120.570 -0.066 0.000 3.076 113 I HA 0.923 5.088 4.170 -0.008 0.000 0.313 113 I C 0.987 177.001 176.117 -0.172 0.000 1.053 113 I CA -0.966 60.284 61.300 -0.083 0.000 1.048 113 I CB 1.240 39.214 38.000 -0.043 0.000 1.264 113 I HN 0.166 nan 8.210 nan 0.000 0.498 114 G N 0.521 109.265 108.800 -0.094 0.000 2.634 114 G HA2 0.211 4.166 3.960 -0.008 0.000 0.255 114 G HA3 0.211 4.166 3.960 -0.008 0.000 0.255 114 G C -0.665 174.187 174.900 -0.079 0.000 1.205 114 G CA -0.327 44.703 45.100 -0.117 0.000 0.884 114 G HN 0.666 nan 8.290 nan 0.000 0.549 115 Y N -0.281 120.016 120.300 -0.006 0.000 2.583 115 Y HA 0.173 4.718 4.550 -0.008 0.000 0.294 115 Y C 2.022 177.945 175.900 0.039 0.000 1.170 115 Y CA -0.417 57.687 58.100 0.006 0.000 1.265 115 Y CB -0.538 37.905 38.460 -0.027 0.000 1.119 115 Y HN 0.631 nan 8.280 nan 0.000 0.522 116 H N -0.562 118.608 119.070 0.166 0.000 2.352 116 H HA -0.174 4.377 4.556 -0.008 0.000 0.299 116 H C 2.061 177.549 175.328 0.266 0.000 1.097 116 H CA 2.185 58.347 56.048 0.190 0.000 1.311 116 H CB -0.254 29.560 29.762 0.086 0.000 1.377 116 H HN 0.323 nan 8.280 nan 0.000 0.504 117 I N 0.761 121.527 120.570 0.327 0.000 2.099 117 I HA -0.199 3.966 4.170 -0.008 0.000 0.239 117 I C -0.366 175.930 176.117 0.298 0.000 1.066 117 I CA 1.207 62.659 61.300 0.253 0.000 1.324 117 I CB -1.337 36.766 38.000 0.171 0.000 1.037 117 I HN 0.292 nan 8.210 nan 0.000 0.401 118 P HA -0.235 nan 4.420 nan 0.000 0.217 118 P C 1.842 179.348 177.300 0.343 0.000 1.150 118 P CA 1.677 64.976 63.100 0.331 0.000 0.832 118 P CB -0.276 31.559 31.700 0.224 0.000 0.787 119 F N 1.682 121.752 119.950 0.200 0.000 2.134 119 F HA -0.106 4.417 4.527 -0.006 0.000 0.299 119 F C 2.325 178.307 175.800 0.303 0.000 1.097 119 F CA 1.763 59.884 58.000 0.202 0.000 1.264 119 F CB -0.913 38.174 39.000 0.144 0.000 1.001 119 F HN -0.075 nan 8.300 nan 0.000 0.479 120 A N 0.143 123.108 122.820 0.242 0.000 1.902 120 A HA -0.196 4.120 4.320 -0.008 0.000 0.217 120 A C 2.135 179.833 177.584 0.190 0.000 1.181 120 A CA 1.505 53.592 52.037 0.083 0.000 0.623 120 A CB -1.609 17.473 19.000 0.136 0.000 0.818 120 A HN 0.536 nan 8.150 nan 0.000 0.443 121 F N 1.398 121.402 119.950 0.090 0.000 2.171 121 F HA -0.084 4.439 4.527 -0.008 0.000 0.300 121 F C 2.441 178.288 175.800 0.080 0.000 1.090 121 F CA 0.781 58.833 58.000 0.086 0.000 1.293 121 F CB -0.806 38.270 39.000 0.126 0.000 1.013 121 F HN 0.247 nan 8.300 nan 0.000 0.486 122 A N -0.309 122.489 122.820 -0.038 0.000 2.032 122 A HA -0.218 4.097 4.320 -0.008 0.000 0.221 122 A C 2.085 179.582 177.584 -0.146 0.000 1.165 122 A CA 1.704 53.621 52.037 -0.201 0.000 0.645 122 A CB -1.552 17.357 19.000 -0.151 0.000 0.807 122 A HN 0.406 nan 8.150 nan 0.000 0.453 123 F N -0.141 119.678 119.950 -0.219 0.000 2.234 123 F HA -0.009 4.513 4.527 -0.009 0.000 0.299 123 F C 2.672 178.424 175.800 -0.080 0.000 1.087 123 F CA 0.714 58.632 58.000 -0.138 0.000 1.340 123 F CB -0.459 38.467 39.000 -0.124 0.000 1.031 123 F HN 0.267 nan 8.300 nan 0.000 0.500 124 A N 0.312 123.189 122.820 0.096 0.000 1.873 124 A HA -0.115 4.200 4.320 -0.008 0.000 0.215 124 A C 2.235 179.773 177.584 -0.076 0.000 1.186 124 A CA 1.479 53.538 52.037 0.036 0.000 0.616 124 A CB -1.033 18.019 19.000 0.087 0.000 0.823 124 A HN 0.341 nan 8.150 nan 0.000 0.442 125 I N -0.720 119.691 120.570 -0.265 0.000 2.226 125 I HA -0.239 3.926 4.170 -0.008 0.000 0.245 125 I C 2.182 178.300 176.117 0.002 0.000 1.100 125 I CA 0.858 62.040 61.300 -0.196 0.000 1.374 125 I CB -0.298 37.502 38.000 -0.334 0.000 1.057 125 I HN 0.209 nan 8.210 nan 0.000 0.413 126 L N 0.639 121.844 121.223 -0.030 0.000 2.141 126 L HA -0.110 4.225 4.340 -0.008 0.000 0.209 126 L C 2.639 179.562 176.870 0.087 0.000 1.094 126 L CA 1.914 56.779 54.840 0.041 0.000 0.763 126 L CB -1.137 40.903 42.059 -0.032 0.000 0.908 126 L HN 0.189 nan 8.230 nan 0.000 0.437 127 A N -1.571 121.302 122.820 0.089 0.000 1.898 127 A HA -0.273 4.042 4.320 -0.008 0.000 0.216 127 A C 2.293 179.972 177.584 0.158 0.000 1.181 127 A CA 1.529 53.641 52.037 0.124 0.000 0.620 127 A CB -0.939 18.147 19.000 0.143 0.000 0.819 127 A HN 0.478 nan 8.150 nan 0.000 0.442 128 Y N 0.233 120.557 120.300 0.040 0.000 2.114 128 Y HA -0.184 4.362 4.550 -0.007 0.000 0.284 128 Y C 1.860 177.784 175.900 0.040 0.000 1.143 128 Y CA 1.796 59.949 58.100 0.089 0.000 1.135 128 Y CB -0.516 37.981 38.460 0.060 0.000 0.980 128 Y HN 0.174 nan 8.280 nan 0.000 0.499 129 L N 0.204 121.299 121.223 -0.213 0.000 2.127 129 L HA -0.215 4.120 4.340 -0.008 0.000 0.211 129 L C 2.440 178.930 176.870 -0.634 0.000 1.089 129 L CA 2.303 56.800 54.840 -0.571 0.000 0.757 129 L CB -1.450 40.237 42.059 -0.619 0.000 0.899 129 L HN 0.302 nan 8.230 nan 0.000 0.434 130 T N -0.768 113.660 114.554 -0.210 0.000 2.746 130 T HA -0.144 4.201 4.350 -0.008 0.000 0.267 130 T C 1.954 176.700 174.700 0.077 0.000 1.039 130 T CA 1.166 63.322 62.100 0.094 0.000 1.142 130 T CB -0.153 68.842 68.868 0.210 0.000 0.866 130 T HN 0.231 nan 8.240 nan 0.000 0.444 131 L N 1.028 122.288 121.223 0.062 0.000 2.179 131 L HA 0.040 4.375 4.340 -0.008 0.000 0.208 131 L C 2.474 179.384 176.870 0.066 0.000 1.096 131 L CA 0.810 55.752 54.840 0.170 0.000 0.779 131 L CB -0.325 41.933 42.059 0.332 0.000 0.922 131 L HN 0.258 nan 8.230 nan 0.000 0.443 132 V N -4.634 115.190 119.914 -0.149 0.000 3.661 132 V HA 0.113 4.228 4.120 -0.008 0.000 0.271 132 V C 1.351 177.504 176.094 0.100 0.000 1.315 132 V CA 0.167 62.419 62.300 -0.080 0.000 1.072 132 V CB 0.696 32.291 31.823 -0.381 0.000 0.830 132 V HN 0.256 nan 8.190 nan 0.000 0.443 133 L N -1.247 119.934 121.223 -0.069 0.000 2.862 133 L HA 0.531 4.867 4.340 -0.008 0.000 0.169 133 L C 2.047 178.971 176.870 0.089 0.000 1.164 133 L CA 1.226 56.088 54.840 0.037 0.000 0.858 133 L CB -0.656 41.232 42.059 -0.285 0.000 1.329 133 L HN 0.086 nan 8.230 nan 0.000 0.514 134 F N 1.162 121.158 119.950 0.076 0.000 2.046 134 F HA -0.122 4.399 4.527 -0.011 0.000 0.297 134 F C 2.895 178.718 175.800 0.037 0.000 1.123 134 F CA 2.038 60.061 58.000 0.039 0.000 1.199 134 F CB -1.300 37.709 39.000 0.015 0.000 0.972 134 F HN 0.131 nan 8.300 nan 0.000 0.474 135 R N 0.333 120.984 120.500 0.251 0.000 2.083 135 R HA -0.149 4.186 4.340 -0.008 0.000 0.237 135 R C -0.506 175.873 176.300 0.133 0.000 1.137 135 R CA 1.775 57.977 56.100 0.170 0.000 0.951 135 R CB -1.454 28.961 30.300 0.192 0.000 0.851 135 R HN 0.181 nan 8.270 nan 0.000 0.434 136 P HA -0.157 nan 4.420 nan 0.000 0.214 136 P C 1.399 178.699 177.300 0.001 0.000 1.163 136 P CA 1.180 64.378 63.100 0.164 0.000 0.883 136 P CB -0.003 31.844 31.700 0.244 0.000 0.788 137 V N -0.841 119.027 119.914 -0.078 0.000 2.287 137 V HA -0.282 3.833 4.120 -0.008 0.000 0.248 137 V C 2.408 178.473 176.094 -0.048 0.000 1.053 137 V CA 1.990 64.201 62.300 -0.149 0.000 1.027 137 V CB -1.152 30.626 31.823 -0.074 0.000 0.646 137 V HN 0.118 nan 8.190 nan 0.000 0.447 138 M N -1.486 118.123 119.600 0.014 0.000 2.358 138 M HA -0.161 4.315 4.480 -0.008 0.000 0.264 138 M C 1.811 178.117 176.300 0.010 0.000 1.064 138 M CA 1.746 57.055 55.300 0.015 0.000 1.093 138 M CB -0.222 32.395 32.600 0.028 0.000 1.401 138 M HN 0.316 nan 8.290 nan 0.000 0.440 139 M N -1.327 118.275 119.600 0.002 0.000 2.371 139 M HA 0.222 4.697 4.480 -0.008 0.000 0.246 139 M C 1.050 177.401 176.300 0.086 0.000 1.103 139 M CA 0.122 55.419 55.300 -0.006 0.000 1.010 139 M CB 0.636 33.098 32.600 -0.229 0.000 1.457 139 M HN 0.426 nan 8.290 nan 0.000 0.486 140 G N 1.570 110.383 108.800 0.021 0.000 2.203 140 G HA2 -0.181 3.774 3.960 -0.008 0.000 0.263 140 G HA3 -0.181 3.774 3.960 -0.008 0.000 0.263 140 G C -0.036 174.846 174.900 -0.030 0.000 1.012 140 G CA 0.315 45.399 45.100 -0.027 0.000 0.749 140 G HN 0.714 nan 8.290 nan 0.000 0.512 141 A N -1.582 121.262 122.820 0.040 0.000 2.466 141 A HA 0.591 4.907 4.320 -0.008 0.000 0.284 141 A C 0.413 178.023 177.584 0.042 0.000 1.049 141 A CA 0.129 52.175 52.037 0.015 0.000 0.760 141 A CB 0.322 19.349 19.000 0.045 0.000 1.274 141 A HN 0.535 nan 8.150 nan 0.000 0.412 142 W N 2.185 123.489 121.300 0.006 0.000 2.359 142 W HA -0.104 4.550 4.660 -0.010 0.000 0.275 142 W C 2.062 178.393 176.519 -0.313 0.000 1.217 142 W CA 1.060 58.339 57.345 -0.110 0.000 1.196 142 W CB 0.349 29.738 29.460 -0.117 0.000 1.129 142 W HN 0.884 nan 8.180 nan 0.000 0.566 143 G N -1.235 107.525 108.800 -0.067 0.000 2.625 143 G HA2 -0.253 3.702 3.960 -0.008 0.000 0.214 143 G HA3 -0.253 3.702 3.960 -0.008 0.000 0.214 143 G C 0.771 175.540 174.900 -0.219 0.000 1.132 143 G CA 0.368 45.321 45.100 -0.245 0.000 0.782 143 G HN 0.378 nan 8.290 nan 0.000 0.538 144 Y N 0.595 120.928 120.300 0.054 0.000 2.511 144 Y HA 0.450 4.988 4.550 -0.019 0.000 0.279 144 Y C 2.135 178.172 175.900 0.227 0.000 1.157 144 Y CA -0.426 57.789 58.100 0.192 0.000 1.300 144 Y CB 0.265 38.843 38.460 0.197 0.000 1.052 144 Y HN 0.248 nan 8.280 nan 0.000 0.529 145 A N 0.912 123.776 122.820 0.073 0.000 2.366 145 A HA 0.285 4.600 4.320 -0.008 0.000 0.250 145 A C -0.262 177.009 177.584 -0.523 0.000 1.099 145 A CA -0.437 51.502 52.037 -0.162 0.000 0.794 145 A CB -0.321 18.505 19.000 -0.290 0.000 1.056 145 A HN 0.325 nan 8.150 nan 0.000 0.499 146 F N -0.321 119.109 119.950 -0.867 0.000 2.379 146 F HA 0.696 5.216 4.527 -0.012 0.000 0.332 146 F C -2.406 173.057 175.800 -0.562 0.000 1.096 146 F CA -3.353 53.868 58.000 -1.299 0.000 1.105 146 F CB 0.353 38.431 39.000 -1.538 0.000 1.189 146 F HN 0.291 nan 8.300 nan 0.000 0.515 147 P HA 0.066 nan 4.420 nan 0.000 0.277 147 P C -1.446 175.883 177.300 0.048 0.000 1.240 147 P CA -0.133 62.782 63.100 -0.309 0.000 0.798 147 P CB 0.627 32.044 31.700 -0.472 0.000 0.979 148 Y N 0.981 121.285 120.300 0.006 0.000 2.714 148 Y HA 0.520 5.066 4.550 -0.007 0.000 0.333 148 Y C 1.310 177.187 175.900 -0.038 0.000 1.220 148 Y CA -0.499 57.617 58.100 0.028 0.000 1.513 148 Y CB -0.211 38.239 38.460 -0.016 0.000 1.435 148 Y HN 0.405 nan 8.280 nan 0.000 0.489 149 G N 1.109 110.000 108.800 0.152 0.000 2.682 149 G HA2 0.416 4.371 3.960 -0.008 0.000 0.300 149 G HA3 0.416 4.371 3.960 -0.008 0.000 0.300 149 G C 0.424 175.419 174.900 0.159 0.000 1.391 149 G CA -0.710 44.458 45.100 0.112 0.000 0.990 149 G HN 0.482 nan 8.290 nan 0.000 0.501 150 I N -0.138 120.471 120.570 0.064 0.000 2.248 150 I HA -0.189 3.977 4.170 -0.008 0.000 0.248 150 I C 1.795 177.862 176.117 -0.082 0.000 1.107 150 I CA 1.737 62.993 61.300 -0.074 0.000 1.373 150 I CB 0.072 37.934 38.000 -0.230 0.000 1.055 150 I HN 0.636 nan 8.210 nan 0.000 0.418 151 W N -0.226 121.198 121.300 0.206 0.000 2.792 151 W HA -0.027 4.625 4.660 -0.013 0.000 0.262 151 W C 2.825 179.432 176.519 0.147 0.000 1.212 151 W CA 0.766 58.199 57.345 0.146 0.000 1.433 151 W CB -0.460 29.061 29.460 0.100 0.000 1.004 151 W HN 0.039 nan 8.180 nan 0.000 0.608 152 T N -1.668 113.111 114.554 0.374 0.000 2.881 152 T HA -0.302 4.043 4.350 -0.008 0.000 0.270 152 T C 1.659 176.547 174.700 0.313 0.000 1.068 152 T CA 1.760 64.030 62.100 0.282 0.000 1.131 152 T CB -0.778 68.155 68.868 0.109 0.000 0.871 152 T HN 0.362 nan 8.240 nan 0.000 0.479 153 H N 1.501 120.688 119.070 0.196 0.000 2.495 153 H HA 0.166 4.719 4.556 -0.005 0.000 0.287 153 H C 1.988 177.478 175.328 0.271 0.000 1.033 153 H CA 0.647 56.835 56.048 0.234 0.000 1.307 153 H CB -0.581 29.267 29.762 0.144 0.000 1.401 153 H HN 0.379 nan 8.280 nan 0.000 0.555 154 L N 0.571 121.676 121.223 -0.197 0.000 2.131 154 L HA -0.092 4.243 4.340 -0.008 0.000 0.206 154 L C 2.156 179.085 176.870 0.098 0.000 1.087 154 L CA 1.000 55.763 54.840 -0.129 0.000 0.767 154 L CB -0.348 41.680 42.059 -0.052 0.000 0.917 154 L HN 0.139 nan 8.230 nan 0.000 0.441 155 D N -0.201 120.311 120.400 0.188 0.000 2.123 155 D HA -0.247 4.388 4.640 -0.008 0.000 0.196 155 D C 1.773 178.199 176.300 0.211 0.000 0.992 155 D CA 1.356 55.474 54.000 0.197 0.000 0.833 155 D CB -0.157 40.781 40.800 0.231 0.000 0.954 155 D HN 0.421 nan 8.370 nan 0.000 0.455 156 W N 1.660 123.025 121.300 0.109 0.000 2.355 156 W HA -0.223 4.465 4.660 0.047 0.000 0.309 156 W C 2.184 178.742 176.519 0.065 0.000 1.206 156 W CA 1.267 58.685 57.345 0.122 0.000 1.284 156 W CB -0.470 29.105 29.460 0.190 0.000 1.145 156 W HN -0.248 nan 8.180 nan 0.000 0.502 157 V N 0.230 120.241 119.914 0.160 0.000 2.332 157 V HA -0.347 3.768 4.120 -0.008 0.000 0.248 157 V C 2.486 178.416 176.094 -0.273 0.000 1.055 157 V CA 2.216 64.422 62.300 -0.157 0.000 1.038 157 V CB -1.432 30.403 31.823 0.019 0.000 0.651 157 V HN 0.340 nan 8.190 nan 0.000 0.450 158 S N 0.027 115.673 115.700 -0.091 0.000 2.345 158 S HA -0.174 4.292 4.470 -0.008 0.000 0.220 158 S C 1.925 176.538 174.600 0.023 0.000 1.031 158 S CA 1.627 59.826 58.200 -0.002 0.000 0.996 158 S CB -0.380 62.895 63.200 0.125 0.000 0.882 158 S HN 0.663 nan 8.310 nan 0.000 0.445 159 N N 0.636 119.324 118.700 -0.020 0.000 2.188 159 N HA -0.039 4.696 4.740 -0.008 0.000 0.184 159 N C 1.726 177.146 175.510 -0.149 0.000 1.018 159 N CA 1.496 54.536 53.050 -0.018 0.000 0.858 159 N CB -0.900 37.585 38.487 -0.003 0.000 0.989 159 N HN 0.393 nan 8.380 nan 0.000 0.426 160 T N 0.241 114.545 114.554 -0.416 0.000 2.777 160 T HA -0.051 4.295 4.350 -0.008 0.000 0.266 160 T C 1.918 176.403 174.700 -0.358 0.000 1.040 160 T CA 1.350 63.152 62.100 -0.497 0.000 1.141 160 T CB -0.528 67.660 68.868 -1.132 0.000 0.868 160 T HN 0.365 nan 8.240 nan 0.000 0.444 161 G N 0.086 108.563 108.800 -0.539 0.000 2.453 161 G HA2 -0.180 3.775 3.960 -0.008 0.000 0.215 161 G HA3 -0.180 3.775 3.960 -0.008 0.000 0.215 161 G C 1.142 175.915 174.900 -0.212 0.000 1.201 161 G CA 0.376 45.080 45.100 -0.660 0.000 0.784 161 G HN 0.528 nan 8.290 nan 0.000 0.545 162 Y N 1.227 121.504 120.300 -0.039 0.000 2.569 162 Y HA -0.054 4.433 4.550 -0.104 0.000 0.293 162 Y C 3.121 179.028 175.900 0.011 0.000 1.144 162 Y CA 1.035 59.154 58.100 0.031 0.000 1.321 162 Y CB -0.205 38.253 38.460 -0.005 0.000 0.982 162 Y HN 0.114 nan 8.280 nan 0.000 0.558 163 T N -0.994 113.583 114.554 0.039 0.000 2.881 163 T HA -0.204 4.141 4.350 -0.008 0.000 0.270 163 T C 0.158 174.614 174.700 -0.406 0.000 1.068 163 T CA 1.391 63.352 62.100 -0.233 0.000 1.131 163 T CB -0.340 68.266 68.868 -0.437 0.000 0.871 163 T HN 0.375 nan 8.240 nan 0.000 0.479 164 Y N 0.399 120.824 120.300 0.208 0.000 2.734 164 Y HA 0.501 5.148 4.550 0.161 0.000 0.278 164 Y C 1.397 177.505 175.900 0.347 0.000 1.108 164 Y CA -0.551 57.725 58.100 0.292 0.000 1.211 164 Y CB -0.096 38.630 38.460 0.442 0.000 1.182 164 Y HN 0.263 nan 8.280 nan 0.000 0.547 165 G N 1.266 110.282 108.800 0.359 0.000 2.525 165 G HA2 -0.354 3.601 3.960 -0.008 0.000 0.248 165 G HA3 -0.354 3.601 3.960 -0.008 0.000 0.248 165 G C -0.382 174.727 174.900 0.348 0.000 1.238 165 G CA -0.296 45.017 45.100 0.354 0.000 0.926 165 G HN 0.416 nan 8.290 nan 0.000 0.574 166 N N 0.935 119.845 118.700 0.350 0.000 2.420 166 N HA 0.329 5.064 4.740 -0.008 0.000 0.262 166 N C 0.930 176.610 175.510 0.283 0.000 1.144 166 N CA -0.255 52.934 53.050 0.233 0.000 0.952 166 N CB 0.183 38.878 38.487 0.347 0.000 1.081 166 N HN 0.452 nan 8.380 nan 0.000 0.480 167 F N 3.453 123.300 119.950 -0.171 0.000 2.408 167 F HA -0.061 4.443 4.527 -0.038 0.000 0.300 167 F C 1.633 177.262 175.800 -0.285 0.000 1.090 167 F CA 1.020 58.890 58.000 -0.216 0.000 1.427 167 F CB -0.238 38.502 39.000 -0.432 0.000 1.070 167 F HN 0.749 nan 8.300 nan 0.000 0.549 168 H N -2.579 116.445 119.070 -0.077 0.000 2.426 168 H HA -0.262 4.300 4.556 0.009 0.000 0.298 168 H C 1.607 176.754 175.328 -0.303 0.000 1.107 168 H CA 1.709 57.657 56.048 -0.167 0.000 1.298 168 H CB -0.327 29.294 29.762 -0.236 0.000 1.377 168 H HN 0.290 nan 8.280 nan 0.000 0.519 169 Y N 0.537 120.868 120.300 0.053 0.000 2.574 169 Y HA -0.109 4.430 4.550 -0.018 0.000 0.294 169 Y C 1.286 177.100 175.900 -0.143 0.000 1.142 169 Y CA 0.038 58.228 58.100 0.149 0.000 1.314 169 Y CB -0.100 38.590 38.460 0.383 0.000 0.991 169 Y HN 0.189 nan 8.280 nan 0.000 0.555 170 N N 2.919 121.131 118.700 -0.813 0.000 2.416 170 N HA -0.039 4.697 4.740 -0.008 0.000 0.271 170 N C -1.690 173.242 175.510 -0.965 0.000 1.245 170 N CA -1.267 50.664 53.050 -1.866 0.000 0.940 170 N CB 0.869 37.926 38.487 -2.383 0.000 1.175 170 N HN 0.089 nan 8.380 nan 0.000 0.483 171 P HA -0.200 nan 4.420 nan 0.000 0.216 171 P C 0.845 177.936 177.300 -0.349 0.000 1.150 171 P CA 1.409 64.233 63.100 -0.460 0.000 0.843 171 P CB 0.170 31.357 31.700 -0.855 0.000 0.787 172 A N -0.499 122.049 122.820 -0.453 0.000 1.969 172 A HA -0.205 4.110 4.320 -0.008 0.000 0.218 172 A C 2.435 179.967 177.584 -0.086 0.000 1.169 172 A CA 1.259 53.204 52.037 -0.153 0.000 0.635 172 A CB -1.893 17.015 19.000 -0.152 0.000 0.810 172 A HN 0.237 nan 8.150 nan 0.000 0.445 173 H N -0.384 118.479 119.070 -0.345 0.000 2.387 173 H HA -0.066 4.496 4.556 0.011 0.000 0.299 173 H C 1.904 177.125 175.328 -0.178 0.000 1.090 173 H CA 1.973 57.870 56.048 -0.252 0.000 1.332 173 H CB -0.075 29.417 29.762 -0.450 0.000 1.386 173 H HN 0.491 nan 8.280 nan 0.000 0.516 174 M N -0.115 119.400 119.600 -0.141 0.000 2.175 174 M HA -0.121 4.354 4.480 -0.008 0.000 0.264 174 M C 2.487 178.660 176.300 -0.212 0.000 1.063 174 M CA 1.212 56.407 55.300 -0.175 0.000 1.119 174 M CB -0.030 32.502 32.600 -0.113 0.000 1.377 174 M HN 0.208 nan 8.290 nan 0.000 0.415 175 I N 0.040 120.496 120.570 -0.190 0.000 2.202 175 I HA -0.219 3.947 4.170 -0.008 0.000 0.242 175 I C 2.781 178.816 176.117 -0.136 0.000 1.091 175 I CA 1.085 62.227 61.300 -0.264 0.000 1.368 175 I CB -0.718 37.024 38.000 -0.430 0.000 1.058 175 I HN 0.238 nan 8.210 nan 0.000 0.410 176 A N 1.556 124.364 122.820 -0.020 0.000 1.865 176 A HA -0.219 4.096 4.320 -0.008 0.000 0.217 176 A C 2.333 179.948 177.584 0.052 0.000 1.191 176 A CA 1.746 53.849 52.037 0.110 0.000 0.623 176 A CB -1.002 18.081 19.000 0.138 0.000 0.826 176 A HN 0.368 nan 8.150 nan 0.000 0.444 177 I N -0.033 120.440 120.570 -0.161 0.000 2.194 177 I HA -0.289 3.876 4.170 -0.008 0.000 0.246 177 I C 2.701 178.545 176.117 -0.456 0.000 1.093 177 I CA 1.662 62.728 61.300 -0.389 0.000 1.355 177 I CB -0.376 37.249 38.000 -0.624 0.000 1.046 177 I HN 0.270 nan 8.210 nan 0.000 0.413 178 S N 0.432 115.930 115.700 -0.338 0.000 2.383 178 S HA -0.171 4.294 4.470 -0.008 0.000 0.229 178 S C 1.823 176.258 174.600 -0.274 0.000 1.030 178 S CA 1.546 59.562 58.200 -0.308 0.000 1.002 178 S CB -0.415 62.546 63.200 -0.397 0.000 0.829 178 S HN 0.321 nan 8.310 nan 0.000 0.467 179 F N 0.147 119.993 119.950 -0.174 0.000 2.259 179 F HA 0.083 4.604 4.527 -0.010 0.000 0.298 179 F C 1.847 177.565 175.800 -0.137 0.000 1.088 179 F CA 0.755 58.655 58.000 -0.167 0.000 1.358 179 F CB -0.370 38.490 39.000 -0.233 0.000 1.040 179 F HN 0.144 nan 8.300 nan 0.000 0.505 180 F N -1.027 118.953 119.950 0.051 0.000 2.113 180 F HA -0.238 4.284 4.527 -0.008 0.000 0.297 180 F C 2.143 178.032 175.800 0.149 0.000 1.103 180 F CA 0.925 58.947 58.000 0.036 0.000 1.248 180 F CB -0.489 38.456 39.000 -0.092 0.000 0.999 180 F HN -0.118 nan 8.300 nan 0.000 0.475 181 F N 0.200 120.259 119.950 0.182 0.000 2.146 181 F HA -0.154 4.369 4.527 -0.007 0.000 0.298 181 F C 2.619 178.450 175.800 0.051 0.000 1.096 181 F CA 1.352 59.400 58.000 0.081 0.000 1.275 181 F CB -1.821 37.188 39.000 0.015 0.000 1.008 181 F HN -0.139 nan 8.300 nan 0.000 0.480 182 T N -0.102 114.580 114.554 0.212 0.000 2.746 182 T HA -0.215 4.130 4.350 -0.008 0.000 0.267 182 T C 2.016 176.789 174.700 0.122 0.000 1.039 182 T CA 1.442 63.607 62.100 0.108 0.000 1.142 182 T CB -0.503 68.366 68.868 0.001 0.000 0.866 182 T HN 0.320 nan 8.240 nan 0.000 0.444 183 N N 1.221 120.008 118.700 0.144 0.000 2.166 183 N HA -0.108 4.627 4.740 -0.008 0.000 0.186 183 N C 2.075 177.663 175.510 0.129 0.000 1.019 183 N CA 1.323 54.447 53.050 0.122 0.000 0.856 183 N CB -0.155 38.394 38.487 0.104 0.000 0.993 183 N HN 0.395 nan 8.380 nan 0.000 0.426 184 A N 1.346 124.267 122.820 0.168 0.000 1.929 184 A HA -0.073 4.242 4.320 -0.008 0.000 0.216 184 A C 2.173 179.823 177.584 0.110 0.000 1.176 184 A CA 0.755 52.879 52.037 0.145 0.000 0.628 184 A CB -0.651 18.450 19.000 0.168 0.000 0.816 184 A HN 0.377 nan 8.150 nan 0.000 0.444 185 L N 0.069 121.358 121.223 0.110 0.000 1.989 185 L HA -0.086 4.250 4.340 -0.008 0.000 0.211 185 L C 2.548 179.479 176.870 0.101 0.000 1.071 185 L CA 2.515 57.410 54.840 0.091 0.000 0.749 185 L CB -0.988 41.122 42.059 0.085 0.000 0.890 185 L HN 0.304 nan 8.230 nan 0.000 0.431 186 A N -0.711 122.167 122.820 0.095 0.000 1.933 186 A HA -0.164 4.151 4.320 -0.008 0.000 0.218 186 A C 2.251 179.884 177.584 0.082 0.000 1.175 186 A CA 1.788 53.872 52.037 0.079 0.000 0.628 186 A CB -1.000 18.028 19.000 0.047 0.000 0.814 186 A HN 0.528 nan 8.150 nan 0.000 0.444 187 L N -0.273 121.001 121.223 0.086 0.000 2.046 187 L HA -0.037 4.299 4.340 -0.008 0.000 0.208 187 L C 2.644 179.576 176.870 0.103 0.000 1.077 187 L CA 2.153 57.051 54.840 0.097 0.000 0.747 187 L CB -0.746 41.368 42.059 0.091 0.000 0.896 187 L HN 0.326 nan 8.230 nan 0.000 0.432 188 A N -0.967 121.907 122.820 0.089 0.000 1.898 188 A HA -0.137 4.178 4.320 -0.008 0.000 0.216 188 A C 2.148 179.784 177.584 0.086 0.000 1.181 188 A CA 1.697 53.779 52.037 0.075 0.000 0.620 188 A CB -0.792 18.248 19.000 0.067 0.000 0.819 188 A HN 0.406 nan 8.150 nan 0.000 0.442 189 L N -0.815 120.483 121.223 0.124 0.000 1.994 189 L HA -0.141 4.194 4.340 -0.008 0.000 0.208 189 L C 2.404 179.348 176.870 0.124 0.000 1.071 189 L CA 2.502 57.448 54.840 0.176 0.000 0.745 189 L CB -1.241 40.960 42.059 0.236 0.000 0.892 189 L HN 0.680 nan 8.230 nan 0.000 0.431 190 H N -0.924 118.136 119.070 -0.016 0.000 2.321 190 H HA -0.097 4.454 4.556 -0.008 0.000 0.300 190 H C 2.056 177.361 175.328 -0.039 0.000 1.087 190 H CA 1.839 57.841 56.048 -0.076 0.000 1.319 190 H CB -0.549 29.133 29.762 -0.133 0.000 1.379 190 H HN 0.293 nan 8.280 nan 0.000 0.501 191 G N -0.007 108.733 108.800 -0.099 0.000 2.446 191 G HA2 -0.299 3.656 3.960 -0.008 0.000 0.217 191 G HA3 -0.299 3.656 3.960 -0.008 0.000 0.217 191 G C 1.945 176.763 174.900 -0.138 0.000 1.168 191 G CA 1.299 46.312 45.100 -0.145 0.000 0.771 191 G HN 0.644 nan 8.290 nan 0.000 0.551 192 A N 0.163 122.943 122.820 -0.067 0.000 1.933 192 A HA 0.065 4.380 4.320 -0.008 0.000 0.218 192 A C 2.364 179.880 177.584 -0.114 0.000 1.175 192 A CA 1.720 53.718 52.037 -0.066 0.000 0.628 192 A CB -0.431 18.561 19.000 -0.014 0.000 0.814 192 A HN 0.408 nan 8.150 nan 0.000 0.444 193 L N -0.098 121.065 121.223 -0.100 0.000 1.994 193 L HA -0.100 4.235 4.340 -0.008 0.000 0.208 193 L C 2.445 179.225 176.870 -0.150 0.000 1.071 193 L CA 1.927 56.700 54.840 -0.112 0.000 0.745 193 L CB -0.651 41.402 42.059 -0.010 0.000 0.892 193 L HN 0.159 nan 8.230 nan 0.000 0.431 194 V N -0.681 119.103 119.914 -0.216 0.000 2.407 194 V HA -0.267 3.848 4.120 -0.008 0.000 0.248 194 V C 2.493 178.507 176.094 -0.134 0.000 1.055 194 V CA 1.351 63.540 62.300 -0.186 0.000 1.049 194 V CB -0.561 31.097 31.823 -0.275 0.000 0.662 194 V HN 0.344 nan 8.190 nan 0.000 0.455 195 L N 0.789 121.930 121.223 -0.137 0.000 2.072 195 L HA -0.071 4.264 4.340 -0.008 0.000 0.205 195 L C 2.756 179.562 176.870 -0.107 0.000 1.079 195 L CA 2.285 57.063 54.840 -0.104 0.000 0.752 195 L CB -1.090 40.914 42.059 -0.091 0.000 0.906 195 L HN 0.564 nan 8.230 nan 0.000 0.436 196 S N -1.136 114.482 115.700 -0.137 0.000 2.442 196 S HA -0.110 4.355 4.470 -0.008 0.000 0.236 196 S C 1.983 176.498 174.600 -0.142 0.000 1.007 196 S CA 0.865 58.969 58.200 -0.160 0.000 0.965 196 S CB -0.438 62.607 63.200 -0.257 0.000 0.773 196 S HN 0.335 nan 8.310 nan 0.000 0.504 197 A N 1.664 124.412 122.820 -0.121 0.000 1.887 197 A HA 0.639 4.954 4.320 -0.008 0.000 0.212 197 A C 2.448 179.978 177.584 -0.090 0.000 1.198 197 A CA 0.936 52.913 52.037 -0.100 0.000 0.628 197 A CB -1.230 17.734 19.000 -0.060 0.000 0.847 197 A HN 0.757 nan 8.150 nan 0.000 0.449 198 A N -0.221 122.554 122.820 -0.075 0.000 2.014 198 A HA -0.008 4.307 4.320 -0.008 0.000 0.218 198 A C 0.877 178.424 177.584 -0.061 0.000 1.163 198 A CA 0.871 52.871 52.037 -0.060 0.000 0.652 198 A CB -0.201 18.769 19.000 -0.051 0.000 0.808 198 A HN 0.467 nan 8.150 nan 0.000 0.449 199 N N 0.824 119.483 118.700 -0.069 0.000 2.918 199 N HA 0.246 4.981 4.740 -0.008 0.000 0.270 199 N C -2.896 172.570 175.510 -0.073 0.000 1.536 199 N CA -0.866 52.147 53.050 -0.063 0.000 0.877 199 N CB 1.278 39.732 38.487 -0.055 0.000 1.190 199 N HN 0.389 nan 8.380 nan 0.000 0.492 200 P HA 0.139 nan 4.420 nan 0.000 0.289 200 P C -0.102 177.159 177.300 -0.065 0.000 1.299 200 P CA -0.265 62.783 63.100 -0.087 0.000 0.766 200 P CB 1.267 32.903 31.700 -0.107 0.000 1.226 201 E N 0.058 120.223 120.200 -0.059 0.000 2.465 201 E HA -0.026 4.319 4.350 -0.008 0.000 0.260 201 E C 0.097 176.674 176.600 -0.037 0.000 0.980 201 E CA 0.343 56.717 56.400 -0.042 0.000 0.927 201 E CB 0.069 29.749 29.700 -0.034 0.000 0.934 201 E HN 0.181 nan 8.360 nan 0.000 0.459 202 K N 1.473 121.855 120.400 -0.030 0.000 2.511 202 K HA -0.123 4.192 4.320 -0.008 0.000 0.277 202 K C 0.990 177.576 176.600 -0.023 0.000 1.025 202 K CA 1.029 57.300 56.287 -0.025 0.000 1.112 202 K CB 0.101 32.589 32.500 -0.020 0.000 0.859 202 K HN 0.886 nan 8.250 nan 0.000 0.485 203 G N 2.529 111.315 108.800 -0.023 0.000 2.258 203 G HA2 -0.273 3.682 3.960 -0.008 0.000 0.233 203 G HA3 -0.273 3.682 3.960 -0.008 0.000 0.233 203 G C -0.073 174.812 174.900 -0.024 0.000 1.006 203 G CA -0.070 45.017 45.100 -0.020 0.000 0.620 203 G HN 0.529 nan 8.290 nan 0.000 0.511 204 K N 1.057 121.437 120.400 -0.032 0.000 2.098 204 K HA 0.525 4.840 4.320 -0.008 0.000 0.244 204 K C 0.115 176.687 176.600 -0.046 0.000 1.014 204 K CA -0.561 55.702 56.287 -0.039 0.000 0.917 204 K CB 1.021 33.492 32.500 -0.049 0.000 1.072 204 K HN 0.400 nan 8.250 nan 0.000 0.477 205 E N 1.942 122.112 120.200 -0.050 0.000 2.354 205 E HA 0.052 4.397 4.350 -0.008 0.000 0.269 205 E C 0.034 176.585 176.600 -0.080 0.000 1.036 205 E CA -0.360 56.009 56.400 -0.051 0.000 0.876 205 E CB 0.615 30.293 29.700 -0.038 0.000 1.009 205 E HN 0.426 nan 8.360 nan 0.000 0.416 206 M N 1.967 121.526 119.600 -0.069 0.000 2.260 206 M HA 0.110 4.585 4.480 -0.008 0.000 0.348 206 M C -0.004 176.224 176.300 -0.120 0.000 1.342 206 M CA 0.002 55.252 55.300 -0.085 0.000 1.040 206 M CB 0.469 33.035 32.600 -0.056 0.000 1.810 206 M HN 0.174 nan 8.290 nan 0.000 0.453 207 R N 2.347 122.735 120.500 -0.187 0.000 2.893 207 R HA 0.275 4.610 4.340 -0.008 0.000 0.279 207 R C 0.476 176.742 176.300 -0.056 0.000 1.076 207 R CA 0.431 56.344 56.100 -0.311 0.000 1.203 207 R CB -0.247 29.828 30.300 -0.375 0.000 1.137 207 R HN 0.941 nan 8.270 nan 0.000 0.541 208 T N -3.399 111.264 114.554 0.181 0.000 2.940 208 T HA 0.352 4.698 4.350 -0.008 0.000 0.288 208 T C -2.063 172.745 174.700 0.180 0.000 1.045 208 T CA -2.021 60.201 62.100 0.203 0.000 1.018 208 T CB 2.121 71.127 68.868 0.230 0.000 1.151 208 T HN 0.099 nan 8.240 nan 0.000 0.529 209 P HA -0.067 nan 4.420 nan 0.000 0.217 209 P C 0.957 178.293 177.300 0.060 0.000 1.148 209 P CA 1.100 64.239 63.100 0.066 0.000 0.828 209 P CB -0.179 31.544 31.700 0.038 0.000 0.783 210 N N -1.997 116.723 118.700 0.034 0.000 2.223 210 N HA -0.157 4.578 4.740 -0.008 0.000 0.185 210 N C 1.686 177.155 175.510 -0.069 0.000 1.016 210 N CA 0.918 53.941 53.050 -0.045 0.000 0.863 210 N CB -0.596 37.820 38.487 -0.118 0.000 0.983 210 N HN 0.350 nan 8.380 nan 0.000 0.429 211 H N 0.615 119.711 119.070 0.044 0.000 2.363 211 H HA 0.009 4.561 4.556 -0.008 0.000 0.301 211 H C 1.507 176.904 175.328 0.116 0.000 1.074 211 H CA 1.056 57.145 56.048 0.067 0.000 1.354 211 H CB 0.080 29.866 29.762 0.040 0.000 1.397 211 H HN 0.437 nan 8.280 nan 0.000 0.516 212 E N 0.643 120.969 120.200 0.210 0.000 2.058 212 E HA -0.169 4.176 4.350 -0.008 0.000 0.194 212 E C 1.754 178.491 176.600 0.228 0.000 0.997 212 E CA 1.332 57.847 56.400 0.192 0.000 0.801 212 E CB 0.025 29.785 29.700 0.101 0.000 0.746 212 E HN 0.404 nan 8.360 nan 0.000 0.450 213 D N -0.347 120.127 120.400 0.125 0.000 2.117 213 D HA -0.131 4.504 4.640 -0.008 0.000 0.197 213 D C 2.238 178.596 176.300 0.097 0.000 0.987 213 D CA 1.951 55.996 54.000 0.075 0.000 0.829 213 D CB -0.361 40.443 40.800 0.006 0.000 0.961 213 D HN 0.282 nan 8.370 nan 0.000 0.460 214 T N -1.676 112.933 114.554 0.091 0.000 2.896 214 T HA -0.134 4.211 4.350 -0.008 0.000 0.263 214 T C 1.964 176.730 174.700 0.110 0.000 1.050 214 T CA 0.451 62.591 62.100 0.066 0.000 1.140 214 T CB -0.714 68.164 68.868 0.017 0.000 0.877 214 T HN 0.132 nan 8.240 nan 0.000 0.457 215 F N 1.318 121.315 119.950 0.078 0.000 2.069 215 F HA 0.006 4.528 4.527 -0.008 0.000 0.298 215 F C 1.848 177.682 175.800 0.058 0.000 1.113 215 F CA 1.090 59.135 58.000 0.074 0.000 1.214 215 F CB -0.770 38.296 39.000 0.110 0.000 0.978 215 F HN 0.147 nan 8.300 nan 0.000 0.474 216 F N 0.588 120.485 119.950 -0.089 0.000 2.234 216 F HA -0.070 4.452 4.527 -0.008 0.000 0.299 216 F C 2.570 178.257 175.800 -0.188 0.000 1.087 216 F CA 1.434 59.310 58.000 -0.206 0.000 1.340 216 F CB -0.391 38.623 39.000 0.022 0.000 1.031 216 F HN -0.125 nan 8.300 nan 0.000 0.500 217 R N 0.411 120.924 120.500 0.022 0.000 2.073 217 R HA -0.116 4.219 4.340 -0.008 0.000 0.229 217 R C 1.894 178.139 176.300 -0.092 0.000 1.120 217 R CA 1.645 57.739 56.100 -0.010 0.000 0.967 217 R CB -0.460 29.841 30.300 0.002 0.000 0.862 217 R HN 0.115 nan 8.270 nan 0.000 0.436 218 D N -0.166 120.144 120.400 -0.151 0.000 2.144 218 D HA -0.139 4.496 4.640 -0.008 0.000 0.200 218 D C 1.711 177.855 176.300 -0.260 0.000 0.978 218 D CA 0.808 54.707 54.000 -0.168 0.000 0.833 218 D CB -0.087 40.626 40.800 -0.144 0.000 0.961 218 D HN 0.117 nan 8.370 nan 0.000 0.470 219 L N 0.546 121.488 121.223 -0.469 0.000 2.044 219 L HA -0.107 4.228 4.340 -0.008 0.000 0.205 219 L C 1.974 178.624 176.870 -0.367 0.000 1.075 219 L CA 1.439 55.959 54.840 -0.533 0.000 0.747 219 L CB -0.080 41.404 42.059 -0.959 0.000 0.903 219 L HN 0.060 nan 8.230 nan 0.000 0.435 220 V N -4.663 115.051 119.914 -0.332 0.000 3.432 220 V HA 0.589 4.704 4.120 -0.008 0.000 0.298 220 V C 1.142 177.219 176.094 -0.029 0.000 1.464 220 V CA 0.260 62.464 62.300 -0.161 0.000 1.046 220 V CB -0.140 31.604 31.823 -0.133 0.000 0.887 220 V HN 0.534 nan 8.190 nan 0.000 0.441 221 G N -0.214 108.576 108.800 -0.016 0.000 2.132 221 G HA2 -0.278 3.677 3.960 -0.008 0.000 0.228 221 G HA3 -0.278 3.677 3.960 -0.008 0.000 0.228 221 G C -0.436 174.578 174.900 0.190 0.000 1.000 221 G CA 0.561 45.693 45.100 0.054 0.000 0.693 221 G HN 1.469 nan 8.290 nan 0.000 0.515 222 Y N -0.549 119.786 120.300 0.059 0.000 2.573 222 Y HA 0.587 5.132 4.550 -0.008 0.000 0.328 222 Y C -1.112 174.898 175.900 0.185 0.000 1.170 222 Y CA -0.542 57.616 58.100 0.097 0.000 1.078 222 Y CB 1.445 39.955 38.460 0.082 0.000 1.341 222 Y HN 0.573 nan 8.280 nan 0.000 0.459 223 S N 5.989 121.189 115.700 -0.833 0.000 2.707 223 S HA 0.401 4.867 4.470 -0.008 0.000 0.303 223 S C 0.292 174.316 174.600 -0.961 0.000 1.132 223 S CA -0.625 57.227 58.200 -0.579 0.000 1.046 223 S CB 0.826 63.873 63.200 -0.255 0.000 1.004 223 S HN 0.829 nan 8.310 nan 0.000 0.483 224 I N 4.390 124.613 120.570 -0.578 0.000 2.676 224 I HA 0.224 4.389 4.170 -0.008 0.000 0.259 224 I C 0.914 176.924 176.117 -0.178 0.000 1.194 224 I CA 1.462 62.612 61.300 -0.251 0.000 1.473 224 I CB -0.294 37.702 38.000 -0.006 0.000 1.096 224 I HN 0.962 nan 8.210 nan 0.000 0.443 225 G N -0.402 108.278 108.800 -0.200 0.000 2.662 225 G HA2 -0.267 3.689 3.960 -0.008 0.000 0.686 225 G HA3 -0.267 3.689 3.960 -0.008 0.000 0.686 225 G C 0.276 175.130 174.900 -0.077 0.000 1.271 225 G CA -0.124 44.909 45.100 -0.113 0.000 0.816 225 G HN 0.117 nan 8.290 nan 0.000 0.608 226 T N -0.404 114.138 114.554 -0.021 0.000 2.777 226 T HA -0.078 4.267 4.350 -0.008 0.000 0.266 226 T C 2.573 177.338 174.700 0.108 0.000 1.040 226 T CA 2.494 64.621 62.100 0.046 0.000 1.141 226 T CB -0.278 68.641 68.868 0.084 0.000 0.868 226 T HN 1.037 nan 8.240 nan 0.000 0.444 227 L N 0.955 122.213 121.223 0.058 0.000 2.072 227 L HA 0.284 4.619 4.340 -0.008 0.000 0.205 227 L C 2.604 179.495 176.870 0.035 0.000 1.079 227 L CA 2.161 57.037 54.840 0.059 0.000 0.752 227 L CB -1.212 40.854 42.059 0.011 0.000 0.906 227 L HN 0.348 nan 8.230 nan 0.000 0.436 228 G N -0.523 108.273 108.800 -0.007 0.000 2.422 228 G HA2 -0.276 3.679 3.960 -0.008 0.000 0.218 228 G HA3 -0.276 3.679 3.960 -0.008 0.000 0.218 228 G C 1.563 176.417 174.900 -0.076 0.000 1.140 228 G CA 0.849 45.935 45.100 -0.023 0.000 0.775 228 G HN 0.407 nan 8.290 nan 0.000 0.545 229 I N 0.333 120.802 120.570 -0.167 0.000 2.493 229 I HA -0.009 4.157 4.170 -0.008 0.000 0.254 229 I C 2.238 178.099 176.117 -0.427 0.000 1.160 229 I CA 0.914 62.022 61.300 -0.320 0.000 1.445 229 I CB -0.356 37.375 38.000 -0.450 0.000 1.086 229 I HN 0.270 nan 8.210 nan 0.000 0.433 230 H N -0.484 118.451 119.070 -0.225 0.000 2.415 230 H HA 0.117 4.668 4.556 -0.008 0.000 0.297 230 H C 2.294 177.545 175.328 -0.128 0.000 1.048 230 H CA 1.072 56.995 56.048 -0.208 0.000 1.365 230 H CB -0.020 29.634 29.762 -0.180 0.000 1.421 230 H HN 0.192 nan 8.280 nan 0.000 0.533 231 R N 0.018 120.523 120.500 0.009 0.000 2.096 231 R HA -0.102 4.233 4.340 -0.008 0.000 0.235 231 R C 1.977 178.267 176.300 -0.017 0.000 1.127 231 R CA 1.052 57.151 56.100 -0.002 0.000 0.968 231 R CB -0.301 30.000 30.300 0.002 0.000 0.861 231 R HN 0.177 nan 8.270 nan 0.000 0.440 232 L N 0.463 121.664 121.223 -0.036 0.000 2.017 232 L HA -0.055 4.281 4.340 -0.008 0.000 0.208 232 L C 2.181 179.033 176.870 -0.029 0.000 1.073 232 L CA 2.210 57.035 54.840 -0.025 0.000 0.745 232 L CB -1.043 40.995 42.059 -0.036 0.000 0.894 232 L HN 0.200 nan 8.230 nan 0.000 0.432 233 G N -0.446 108.313 108.800 -0.067 0.000 2.446 233 G HA2 -0.314 3.641 3.960 -0.008 0.000 0.217 233 G HA3 -0.314 3.641 3.960 -0.008 0.000 0.217 233 G C 1.583 176.464 174.900 -0.032 0.000 1.168 233 G CA 1.072 46.142 45.100 -0.049 0.000 0.771 233 G HN 0.407 nan 8.290 nan 0.000 0.551 234 L N 0.160 121.365 121.223 -0.030 0.000 2.046 234 L HA 0.085 4.420 4.340 -0.008 0.000 0.208 234 L C 2.523 179.338 176.870 -0.092 0.000 1.077 234 L CA 1.215 56.030 54.840 -0.041 0.000 0.747 234 L CB -0.513 41.544 42.059 -0.002 0.000 0.896 234 L HN 0.104 nan 8.230 nan 0.000 0.432 235 L N -0.705 120.477 121.223 -0.067 0.000 2.017 235 L HA -0.224 4.111 4.340 -0.008 0.000 0.208 235 L C 2.528 179.316 176.870 -0.136 0.000 1.073 235 L CA 1.935 56.719 54.840 -0.094 0.000 0.745 235 L CB -0.902 41.138 42.059 -0.031 0.000 0.894 235 L HN 0.360 nan 8.230 nan 0.000 0.432 236 L N -1.367 119.831 121.223 -0.042 0.000 2.083 236 L HA -0.197 4.138 4.340 -0.008 0.000 0.209 236 L C 2.544 179.349 176.870 -0.108 0.000 1.083 236 L CA 1.023 55.883 54.840 0.034 0.000 0.752 236 L CB -0.540 41.593 42.059 0.123 0.000 0.899 236 L HN 0.205 nan 8.230 nan 0.000 0.433 237 S N -0.034 115.590 115.700 -0.126 0.000 2.345 237 S HA -0.090 4.376 4.470 -0.008 0.000 0.219 237 S C 1.862 176.315 174.600 -0.246 0.000 1.031 237 S CA 0.931 59.030 58.200 -0.169 0.000 0.984 237 S CB -0.168 62.984 63.200 -0.081 0.000 0.874 237 S HN 0.138 nan 8.310 nan 0.000 0.451 238 L N 1.784 122.833 121.223 -0.291 0.000 2.083 238 L HA 0.024 4.359 4.340 -0.008 0.000 0.209 238 L C 2.400 179.135 176.870 -0.226 0.000 1.083 238 L CA 1.431 56.025 54.840 -0.410 0.000 0.752 238 L CB -1.260 40.301 42.059 -0.829 0.000 0.899 238 L HN 0.191 nan 8.230 nan 0.000 0.433 239 S N -0.649 114.851 115.700 -0.334 0.000 2.423 239 S HA -0.085 4.380 4.470 -0.008 0.000 0.231 239 S C 2.149 176.596 174.600 -0.254 0.000 1.014 239 S CA 0.892 58.858 58.200 -0.391 0.000 0.965 239 S CB -0.246 62.232 63.200 -1.204 0.000 0.785 239 S HN 0.493 nan 8.310 nan 0.000 0.495 240 A N 0.922 123.514 122.820 -0.380 0.000 1.930 240 A HA 0.010 4.325 4.320 -0.008 0.000 0.217 240 A C 2.237 179.672 177.584 -0.248 0.000 1.175 240 A CA 1.210 52.968 52.037 -0.465 0.000 0.627 240 A CB -0.613 17.610 19.000 -1.296 0.000 0.815 240 A HN 0.356 nan 8.150 nan 0.000 0.443 241 V N -1.264 118.571 119.914 -0.132 0.000 2.591 241 V HA -0.131 3.984 4.120 -0.008 0.000 0.249 241 V C 2.171 178.352 176.094 0.144 0.000 1.053 241 V CA 1.589 63.944 62.300 0.092 0.000 1.068 241 V CB -0.838 31.070 31.823 0.142 0.000 0.689 241 V HN 0.640 nan 8.190 nan 0.000 0.462 242 F N 0.864 120.847 119.950 0.055 0.000 2.075 242 F HA -0.172 4.353 4.527 -0.003 0.000 0.297 242 F C 1.958 177.672 175.800 -0.142 0.000 1.113 242 F CA 1.795 59.778 58.000 -0.030 0.000 1.218 242 F CB -0.432 38.508 39.000 -0.100 0.000 0.984 242 F HN 0.162 nan 8.300 nan 0.000 0.472 243 F N 0.130 120.041 119.950 -0.065 0.000 2.365 243 F HA -0.100 4.420 4.527 -0.011 0.000 0.300 243 F C 2.580 178.312 175.800 -0.114 0.000 1.090 243 F CA 1.201 59.121 58.000 -0.132 0.000 1.408 243 F CB -0.874 38.165 39.000 0.065 0.000 1.060 243 F HN -0.063 nan 8.300 nan 0.000 0.534 244 S N -0.013 115.755 115.700 0.114 0.000 2.345 244 S HA -0.156 4.309 4.470 -0.008 0.000 0.220 244 S C 2.435 177.072 174.600 0.062 0.000 1.031 244 S CA 1.067 59.358 58.200 0.152 0.000 0.996 244 S CB -0.646 62.706 63.200 0.254 0.000 0.882 244 S HN 0.362 nan 8.310 nan 0.000 0.445 245 A N 1.371 124.173 122.820 -0.030 0.000 1.908 245 A HA -0.088 4.228 4.320 -0.008 0.000 0.218 245 A C 2.131 179.623 177.584 -0.153 0.000 1.181 245 A CA 1.525 53.525 52.037 -0.060 0.000 0.627 245 A CB -0.774 18.162 19.000 -0.105 0.000 0.818 245 A HN 0.427 nan 8.150 nan 0.000 0.445 246 L N 0.604 121.606 121.223 -0.368 0.000 2.017 246 L HA -0.200 4.136 4.340 -0.008 0.000 0.208 246 L C 2.689 179.456 176.870 -0.172 0.000 1.073 246 L CA 2.526 57.142 54.840 -0.373 0.000 0.745 246 L CB -0.907 40.776 42.059 -0.627 0.000 0.894 246 L HN 0.667 nan 8.230 nan 0.000 0.432 247 C N -1.096 118.140 119.300 -0.108 0.000 2.419 247 C HA -0.081 4.374 4.460 -0.008 0.000 0.283 247 C C 2.390 177.385 174.990 0.008 0.000 1.373 247 C CA 0.492 59.447 59.018 -0.105 0.000 1.781 247 C CB -0.902 26.796 27.740 -0.071 0.000 1.886 247 C HN 0.606 nan 8.230 nan 0.000 0.520 248 M N 0.250 119.901 119.600 0.085 0.000 2.429 248 M HA 0.192 4.667 4.480 -0.008 0.000 0.265 248 M C 2.063 178.430 176.300 0.112 0.000 1.120 248 M CA 0.843 56.244 55.300 0.168 0.000 1.173 248 M CB -1.280 31.453 32.600 0.222 0.000 1.343 248 M HN 0.406 nan 8.290 nan 0.000 0.464 249 I N 1.849 122.454 120.570 0.058 0.000 2.530 249 I HA -0.222 3.943 4.170 -0.008 0.000 0.257 249 I C 1.915 178.037 176.117 0.009 0.000 1.179 249 I CA 1.210 62.533 61.300 0.038 0.000 1.440 249 I CB -0.315 37.679 38.000 -0.011 0.000 1.087 249 I HN 0.341 nan 8.210 nan 0.000 0.440 250 I N -3.809 116.767 120.570 0.009 0.000 3.860 250 I HA 0.171 4.337 4.170 -0.008 0.000 0.319 250 I C 0.263 176.398 176.117 0.029 0.000 1.279 250 I CA -0.019 61.287 61.300 0.011 0.000 1.220 250 I CB -0.648 37.368 38.000 0.028 0.000 1.027 250 I HN -0.119 nan 8.210 nan 0.000 0.428 251 T N 2.723 117.313 114.554 0.060 0.000 2.723 251 T HA 0.497 4.843 4.350 -0.008 0.000 0.297 251 T C 1.032 175.661 174.700 -0.120 0.000 0.925 251 T CA 0.518 62.609 62.100 -0.015 0.000 1.030 251 T CB 0.977 69.901 68.868 0.094 0.000 0.905 251 T HN 0.665 nan 8.240 nan 0.000 0.502 252 G N 3.023 111.676 108.800 -0.246 0.000 2.175 252 G HA2 -0.322 3.634 3.960 -0.008 0.000 0.244 252 G HA3 -0.322 3.634 3.960 -0.008 0.000 0.244 252 G C 0.899 175.650 174.900 -0.248 0.000 0.982 252 G CA 0.808 45.826 45.100 -0.138 0.000 0.641 252 G HN 0.864 nan 8.290 nan 0.000 0.527 253 T N -1.758 112.573 114.554 -0.372 0.000 3.114 253 T HA 0.422 4.767 4.350 -0.008 0.000 0.240 253 T C 2.329 176.861 174.700 -0.279 0.000 0.983 253 T CA 1.217 63.207 62.100 -0.183 0.000 1.151 253 T CB -0.206 68.617 68.868 -0.075 0.000 0.974 253 T HN 1.111 nan 8.240 nan 0.000 0.442 254 I N -3.674 116.673 120.570 -0.372 0.000 4.227 254 I HA 0.512 4.677 4.170 -0.008 0.000 0.334 254 I C 0.186 176.089 176.117 -0.356 0.000 1.341 254 I CA -0.886 60.287 61.300 -0.212 0.000 1.123 254 I CB 0.788 38.780 38.000 -0.013 0.000 1.097 254 I HN 0.267 nan 8.210 nan 0.000 0.399 255 W N 1.534 122.281 121.300 -0.922 0.000 2.839 255 W HA 0.396 5.032 4.660 -0.041 0.000 0.334 255 W C -1.572 174.331 176.519 -1.027 0.000 1.064 255 W CA -0.624 56.232 57.345 -0.815 0.000 1.236 255 W CB 2.030 30.986 29.460 -0.840 0.000 1.405 255 W HN 0.007 nan 8.180 nan 0.000 0.478 256 F N 1.062 120.416 119.950 -0.993 0.000 2.856 256 F HA 0.137 4.650 4.527 -0.024 0.000 0.338 256 F C 1.107 176.649 175.800 -0.430 0.000 1.005 256 F CA -0.166 57.570 58.000 -0.439 0.000 1.155 256 F CB -0.056 38.769 39.000 -0.292 0.000 1.010 256 F HN -0.028 nan 8.300 nan 0.000 0.587 257 D N 0.397 120.357 120.400 -0.733 0.000 2.453 257 D HA 0.117 4.753 4.640 -0.008 0.000 0.282 257 D C 0.230 176.605 176.300 0.126 0.000 1.222 257 D CA -0.175 53.646 54.000 -0.298 0.000 1.079 257 D CB 0.078 40.682 40.800 -0.326 0.000 1.128 257 D HN -0.095 nan 8.370 nan 0.000 0.568 258 Q N -0.018 119.930 119.800 0.246 0.000 2.286 258 Q HA -0.007 4.329 4.340 -0.008 0.000 0.267 258 Q C 0.799 177.204 176.000 0.674 0.000 1.028 258 Q CA 0.089 56.142 55.803 0.417 0.000 0.901 258 Q CB 0.399 29.303 28.738 0.277 0.000 1.183 258 Q HN 0.530 nan 8.270 nan 0.000 0.392 259 W N 2.221 123.921 121.300 0.667 0.000 2.331 259 W HA -0.235 4.409 4.660 -0.027 0.000 0.291 259 W C 2.024 178.755 176.519 0.355 0.000 1.214 259 W CA 1.053 58.606 57.345 0.347 0.000 1.228 259 W CB 0.001 29.513 29.460 0.087 0.000 1.135 259 W HN 0.549 nan 8.180 nan 0.000 0.537 260 V N 0.801 121.004 119.914 0.481 0.000 2.469 260 V HA -0.283 3.833 4.120 -0.008 0.000 0.251 260 V C 1.534 177.857 176.094 0.382 0.000 1.064 260 V CA 2.419 64.784 62.300 0.109 0.000 1.066 260 V CB -0.467 31.056 31.823 -0.500 0.000 0.667 260 V HN 0.071 nan 8.190 nan 0.000 0.461 261 D N -1.374 119.291 120.400 0.440 0.000 2.312 261 D HA -0.163 4.472 4.640 -0.008 0.000 0.211 261 D C 1.555 178.168 176.300 0.521 0.000 0.964 261 D CA 1.118 55.377 54.000 0.432 0.000 0.877 261 D CB -0.234 40.808 40.800 0.402 0.000 0.924 261 D HN 0.817 nan 8.370 nan 0.000 0.515 262 W N 0.251 121.744 121.300 0.323 0.000 2.425 262 W HA -0.142 4.511 4.660 -0.011 0.000 0.277 262 W C 0.999 177.609 176.519 0.152 0.000 1.231 262 W CA 0.553 57.934 57.345 0.061 0.000 1.248 262 W CB -0.411 28.714 29.460 -0.558 0.000 1.117 262 W HN -0.076 nan 8.180 nan 0.000 0.568 263 W N 0.989 122.541 121.300 0.421 0.000 3.096 263 W HA -0.048 4.599 4.660 -0.021 0.000 0.241 263 W C 2.089 178.601 176.519 -0.011 0.000 1.316 263 W CA 0.256 57.714 57.345 0.190 0.000 1.520 263 W CB -0.461 29.164 29.460 0.275 0.000 1.128 263 W HN -0.086 nan 8.180 nan 0.000 0.707 264 Q N 0.104 120.008 119.800 0.173 0.000 2.245 264 Q HA -0.143 4.192 4.340 -0.008 0.000 0.201 264 Q C 2.189 178.216 176.000 0.044 0.000 0.955 264 Q CA 1.241 57.119 55.803 0.125 0.000 0.870 264 Q CB -1.104 27.729 28.738 0.159 0.000 0.945 264 Q HN 0.697 nan 8.270 nan 0.000 0.461 265 W N -0.389 120.853 121.300 -0.098 0.000 2.341 265 W HA -0.200 4.452 4.660 -0.014 0.000 0.283 265 W C 1.357 177.930 176.519 0.091 0.000 1.215 265 W CA 0.566 57.851 57.345 -0.100 0.000 1.211 265 W CB -1.144 28.110 29.460 -0.343 0.000 1.131 265 W HN 0.263 nan 8.180 nan 0.000 0.552 266 W N 2.020 122.633 121.300 -1.146 0.000 2.539 266 W HA -0.039 4.615 4.660 -0.009 0.000 0.281 266 W C 1.935 178.375 176.519 -0.131 0.000 1.220 266 W CA 1.399 58.178 57.345 -0.944 0.000 1.332 266 W CB -0.552 28.267 29.460 -1.069 0.000 1.095 266 W HN -0.230 nan 8.180 nan 0.000 0.571 267 V N 1.895 121.835 119.914 0.043 0.000 2.379 267 V HA -0.196 3.919 4.120 -0.008 0.000 0.245 267 V C 2.000 178.145 176.094 0.085 0.000 1.044 267 V CA 1.625 63.934 62.300 0.015 0.000 1.036 267 V CB -0.696 31.161 31.823 0.058 0.000 0.664 267 V HN -0.120 nan 8.190 nan 0.000 0.453 268 K N 0.173 120.629 120.400 0.093 0.000 2.458 268 K HA 0.213 4.529 4.320 -0.008 0.000 0.194 268 K C 0.272 176.927 176.600 0.093 0.000 1.024 268 K CA -0.337 56.009 56.287 0.099 0.000 1.108 268 K CB -0.494 32.053 32.500 0.077 0.000 0.846 268 K HN 0.232 nan 8.250 nan 0.000 0.518 269 L N 3.908 125.192 121.223 0.102 0.000 2.628 269 L HA -0.038 4.298 4.340 -0.008 0.000 0.274 269 L C -1.114 175.695 176.870 -0.103 0.000 1.209 269 L CA -0.740 54.070 54.840 -0.050 0.000 0.930 269 L CB 0.292 42.183 42.059 -0.280 0.000 1.183 269 L HN 0.051 nan 8.230 nan 0.000 0.492 270 P HA -0.295 nan 4.420 nan 0.000 0.222 270 P C 1.234 178.360 177.300 -0.291 0.000 1.157 270 P CA 2.181 65.151 63.100 -0.217 0.000 0.905 270 P CB -0.193 31.332 31.700 -0.292 0.000 0.792 271 W N -0.416 120.737 121.300 -0.246 0.000 2.381 271 W HA -0.092 4.563 4.660 -0.009 0.000 0.301 271 W C 2.265 178.744 176.519 -0.067 0.000 1.205 271 W CA 1.016 58.237 57.345 -0.206 0.000 1.285 271 W CB -1.108 28.165 29.460 -0.311 0.000 1.133 271 W HN 0.171 nan 8.180 nan 0.000 0.521 272 W N -1.537 119.808 121.300 0.076 0.000 3.127 272 W HA 0.623 5.278 4.660 -0.009 0.000 0.344 272 W C 1.534 178.025 176.519 -0.047 0.000 1.151 272 W CA -0.888 56.456 57.345 -0.002 0.000 1.765 272 W CB -1.614 27.810 29.460 -0.060 0.000 1.085 272 W HN -0.123 nan 8.180 nan 0.000 0.596 273 A N 2.169 125.206 122.820 0.363 0.000 1.927 273 A HA -0.293 4.023 4.320 -0.008 0.000 0.220 273 A C 1.518 179.159 177.584 0.094 0.000 1.185 273 A CA 2.274 54.428 52.037 0.195 0.000 0.639 273 A CB -0.865 18.193 19.000 0.097 0.000 0.820 273 A HN 0.458 nan 8.150 nan 0.000 0.451 274 N N -1.178 117.567 118.700 0.075 0.000 2.204 274 N HA 0.309 5.045 4.740 -0.008 0.000 0.219 274 N C -0.489 175.047 175.510 0.044 0.000 1.151 274 N CA -0.212 52.863 53.050 0.042 0.000 0.867 274 N CB 0.406 38.904 38.487 0.018 0.000 1.043 274 N HN 0.432 nan 8.380 nan 0.000 0.516 275 I N 2.252 122.863 120.570 0.069 0.000 2.587 275 I HA 0.073 4.239 4.170 -0.008 0.000 0.284 275 I C -1.747 174.386 176.117 0.028 0.000 1.134 275 I CA -1.420 59.916 61.300 0.060 0.000 1.410 275 I CB 0.105 38.160 38.000 0.091 0.000 1.392 275 I HN -0.124 nan 8.210 nan 0.000 0.545 276 P HA 0.258 nan 4.420 nan 0.000 0.268 276 P C 0.244 177.546 177.300 0.003 0.000 1.208 276 P CA 0.319 63.425 63.100 0.011 0.000 0.777 276 P CB 0.587 32.294 31.700 0.012 0.000 0.875 277 G N -0.052 108.746 108.800 -0.004 0.000 2.566 277 G HA2 0.415 4.370 3.960 -0.008 0.000 0.599 277 G HA3 0.415 4.370 3.960 -0.008 0.000 0.599 277 G C 0.075 174.962 174.900 -0.021 0.000 1.292 277 G CA -0.103 44.991 45.100 -0.010 0.000 0.922 277 G HN 1.026 nan 8.290 nan 0.000 0.514 278 G N -1.398 107.388 108.800 -0.024 0.000 2.552 278 G HA2 0.049 4.004 3.960 -0.008 0.000 0.265 278 G HA3 0.049 4.004 3.960 -0.008 0.000 0.265 278 G C 0.900 175.785 174.900 -0.025 0.000 1.234 278 G CA 1.052 46.132 45.100 -0.033 0.000 0.944 278 G HN 1.726 nan 8.290 nan 0.000 0.568 279 I N 1.897 122.449 120.570 -0.030 0.000 3.081 279 I HA 0.219 4.384 4.170 -0.008 0.000 0.274 279 I C 1.426 177.535 176.117 -0.014 0.000 1.178 279 I CA 0.370 61.660 61.300 -0.017 0.000 1.460 279 I CB -0.215 37.776 38.000 -0.015 0.000 1.137 279 I HN 0.460 nan 8.210 nan 0.000 0.443 280 N N 0.000 118.683 118.700 -0.028 0.000 1.763 280 N HA 0.000 4.735 4.740 -0.008 0.000 0.220 280 N CA 0.000 53.038 53.050 -0.020 0.000 0.885 280 N CB 0.000 38.471 38.487 -0.027 0.000 1.341 280 N HN 0.000 nan 8.380 nan 0.000 0.667