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 2isj_1_E DATA FIRST_RESID 9 DATA SEQUENCE LTAAGAFSSD ERAAVYRAIE TRRDVRDEFL PEPLSEELIA RLLGAAHQAP DATA SEQUENCE SVGFMQPWNF VLVRQDETRE KVWQAFQRAN DEAAEMFSGE RQAKYRSLKL DATA SEQUENCE EGIRKAPLSI CVTCDRTRGG AVVLGRTHNP QMDLYSTVCA VQNLWLAARA DATA SEQUENCE EGVGVGWVSI FHESEIKAIL GIPDHVEIVA WLCLGFVDRL YQEPELAAKG DATA SEQUENCE WRQRLPLEDL VFEEGWGVR 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 9 L HA 0.000 nan 4.340 nan 0.000 0.249 9 L C 0.000 176.874 176.870 0.006 0.000 1.165 9 L CA 0.000 54.841 54.840 0.002 0.000 0.813 9 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 10 T N 0.347 114.907 114.554 0.009 0.000 2.937 10 T HA 0.828 5.178 4.350 0.001 0.000 0.283 10 T C 0.234 174.944 174.700 0.016 0.000 1.012 10 T CA 0.263 62.371 62.100 0.012 0.000 0.997 10 T CB 1.490 70.367 68.868 0.014 0.000 1.136 10 T HN 1.091 nan 8.240 nan 0.000 0.551 11 A N 1.086 123.916 122.820 0.017 0.000 2.445 11 A HA 0.681 5.001 4.320 0.001 0.000 0.242 11 A C 0.315 177.917 177.584 0.030 0.000 1.075 11 A CA 0.142 52.192 52.037 0.021 0.000 0.777 11 A CB -0.512 18.499 19.000 0.019 0.000 1.013 11 A HN 1.334 nan 8.150 nan 0.000 0.493 12 A N 0.344 123.185 122.820 0.035 0.000 2.602 12 A HA 0.965 5.286 4.320 0.001 0.000 0.290 12 A C -0.037 177.579 177.584 0.054 0.000 1.114 12 A CA -0.013 52.055 52.037 0.053 0.000 0.683 12 A CB 1.187 20.218 19.000 0.052 0.000 1.281 12 A HN 2.442 nan 8.150 nan 0.000 0.416 13 G N -1.563 107.285 108.800 0.079 0.000 2.490 13 G HA2 0.712 4.673 3.960 0.001 0.000 0.308 13 G HA3 0.712 4.673 3.960 0.001 0.000 0.308 13 G C -0.444 174.520 174.900 0.107 0.000 1.286 13 G CA 0.259 45.403 45.100 0.073 0.000 0.825 13 G HN 1.937 nan 8.290 nan 0.000 0.479 14 A N -0.546 122.330 122.820 0.094 0.000 2.371 14 A HA 0.652 4.972 4.320 0.001 0.000 0.257 14 A C -0.141 177.598 177.584 0.259 0.000 1.089 14 A CA -0.235 51.867 52.037 0.107 0.000 0.794 14 A CB -0.016 19.025 19.000 0.068 0.000 1.029 14 A HN 0.526 nan 8.150 nan 0.000 0.488 15 F N 0.973 120.930 119.950 0.012 0.000 2.480 15 F HA 0.245 4.772 4.527 0.001 0.000 0.319 15 F C 1.752 177.564 175.800 0.020 0.000 1.230 15 F CA -0.292 57.714 58.000 0.011 0.000 1.285 15 F CB 0.311 39.313 39.000 0.003 0.000 1.208 15 F HN 0.729 nan 8.300 nan 0.000 0.579 16 S N -0.392 115.410 115.700 0.170 0.000 2.617 16 S HA 0.067 4.537 4.470 0.001 0.000 0.259 16 S C 1.340 176.013 174.600 0.121 0.000 1.301 16 S CA -0.017 58.242 58.200 0.098 0.000 0.984 16 S CB 0.859 64.079 63.200 0.034 0.000 0.954 16 S HN 0.622 nan 8.310 nan 0.000 0.572 17 S N 0.388 116.140 115.700 0.086 0.000 2.368 17 S HA -0.148 4.322 4.470 0.001 0.000 0.225 17 S C 1.328 175.983 174.600 0.092 0.000 1.030 17 S CA 1.629 59.882 58.200 0.088 0.000 0.999 17 S CB -1.031 62.204 63.200 0.058 0.000 0.844 17 S HN 0.748 nan 8.310 nan 0.000 0.459 18 D N 0.872 121.313 120.400 0.068 0.000 2.144 18 D HA -0.066 4.574 4.640 0.001 0.000 0.200 18 D C 1.965 178.311 176.300 0.077 0.000 0.978 18 D CA 0.967 55.002 54.000 0.059 0.000 0.833 18 D CB -0.305 40.513 40.800 0.031 0.000 0.961 18 D HN 0.628 nan 8.370 nan 0.000 0.470 19 E N 0.719 120.970 120.200 0.086 0.000 2.047 19 E HA -0.107 4.244 4.350 0.001 0.000 0.191 19 E C 2.244 178.988 176.600 0.239 0.000 0.987 19 E CA 0.438 56.911 56.400 0.122 0.000 0.799 19 E CB 0.068 29.789 29.700 0.034 0.000 0.752 19 E HN 0.076 nan 8.360 nan 0.000 0.449 20 R N 0.453 121.105 120.500 0.253 0.000 2.083 20 R HA -0.158 4.183 4.340 0.001 0.000 0.237 20 R C 2.284 178.731 176.300 0.244 0.000 1.137 20 R CA 1.441 57.675 56.100 0.223 0.000 0.951 20 R CB -0.241 30.200 30.300 0.235 0.000 0.851 20 R HN 0.135 nan 8.270 nan 0.000 0.434 21 A N 0.333 123.280 122.820 0.212 0.000 1.902 21 A HA -0.119 4.202 4.320 0.001 0.000 0.217 21 A C 2.285 179.963 177.584 0.157 0.000 1.181 21 A CA 1.696 53.850 52.037 0.195 0.000 0.623 21 A CB -0.732 18.338 19.000 0.117 0.000 0.818 21 A HN 0.482 nan 8.150 nan 0.000 0.443 22 A N -0.575 122.315 122.820 0.118 0.000 1.902 22 A HA 0.023 4.343 4.320 0.001 0.000 0.217 22 A C 2.238 179.867 177.584 0.075 0.000 1.181 22 A CA 1.751 53.840 52.037 0.088 0.000 0.623 22 A CB -0.884 18.160 19.000 0.073 0.000 0.818 22 A HN 0.358 nan 8.150 nan 0.000 0.443 23 V N -1.461 118.489 119.914 0.059 0.000 2.237 23 V HA -0.301 3.820 4.120 0.001 0.000 0.245 23 V C 2.341 178.383 176.094 -0.086 0.000 1.046 23 V CA 2.085 64.359 62.300 -0.043 0.000 1.007 23 V CB -1.142 30.587 31.823 -0.157 0.000 0.638 23 V HN 0.677 nan 8.190 nan 0.000 0.445 24 Y N 0.073 120.386 120.300 0.022 0.000 2.207 24 Y HA -0.259 4.291 4.550 0.001 0.000 0.287 24 Y C 2.771 178.673 175.900 0.003 0.000 1.156 24 Y CA 2.027 60.129 58.100 0.003 0.000 1.182 24 Y CB -0.252 38.209 38.460 0.000 0.000 0.979 24 Y HN 0.090 nan 8.280 nan 0.000 0.521 25 R N 0.367 120.959 120.500 0.153 0.000 2.096 25 R HA -0.180 4.161 4.340 0.001 0.000 0.235 25 R C 2.341 178.677 176.300 0.061 0.000 1.127 25 R CA 1.136 57.292 56.100 0.094 0.000 0.968 25 R CB -0.378 29.968 30.300 0.076 0.000 0.861 25 R HN 0.323 nan 8.270 nan 0.000 0.440 26 A N 1.018 123.866 122.820 0.046 0.000 1.902 26 A HA -0.126 4.194 4.320 0.001 0.000 0.217 26 A C 2.125 179.713 177.584 0.006 0.000 1.181 26 A CA 1.307 53.362 52.037 0.030 0.000 0.623 26 A CB -0.424 18.591 19.000 0.025 0.000 0.818 26 A HN 0.343 nan 8.150 nan 0.000 0.443 27 I N -0.755 119.817 120.570 0.002 0.000 2.252 27 I HA -0.218 3.953 4.170 0.001 0.000 0.245 27 I C 2.374 178.487 176.117 -0.006 0.000 1.102 27 I CA 1.532 62.823 61.300 -0.015 0.000 1.385 27 I CB -0.341 37.659 38.000 0.000 0.000 1.064 27 I HN 0.397 nan 8.210 nan 0.000 0.414 28 E N -0.157 120.066 120.200 0.038 0.000 2.285 28 E HA -0.120 4.231 4.350 0.001 0.000 0.194 28 E C 1.807 178.412 176.600 0.008 0.000 0.997 28 E CA 1.512 57.928 56.400 0.026 0.000 0.845 28 E CB 0.151 29.880 29.700 0.048 0.000 0.782 28 E HN 0.557 nan 8.360 nan 0.000 0.491 29 T N -1.247 113.313 114.554 0.012 0.000 2.985 29 T HA 0.089 4.439 4.350 0.001 0.000 0.254 29 T C 0.753 175.460 174.700 0.011 0.000 1.021 29 T CA -0.593 61.517 62.100 0.016 0.000 0.957 29 T CB -0.028 68.857 68.868 0.030 0.000 1.047 29 T HN -0.042 nan 8.240 nan 0.000 0.511 30 R N 1.771 122.261 120.500 -0.016 0.000 2.679 30 R HA 0.518 4.858 4.340 0.001 0.000 0.268 30 R C -0.097 176.172 176.300 -0.051 0.000 1.044 30 R CA -0.264 55.823 56.100 -0.020 0.000 1.105 30 R CB 0.269 30.522 30.300 -0.077 0.000 0.989 30 R HN 0.092 nan 8.270 nan 0.000 0.447 31 R N 1.069 121.605 120.500 0.059 0.000 2.867 31 R HA 0.226 4.566 4.340 0.001 0.000 0.268 31 R C -1.194 175.300 176.300 0.322 0.000 1.014 31 R CA -1.118 55.042 56.100 0.100 0.000 0.946 31 R CB 1.703 32.078 30.300 0.125 0.000 1.208 31 R HN 0.872 nan 8.270 nan 0.000 0.477 32 D N 0.767 121.363 120.400 0.327 0.000 2.347 32 D HA 0.260 4.900 4.640 0.001 0.000 0.235 32 D C -0.708 175.742 176.300 0.250 0.000 1.149 32 D CA -0.298 54.021 54.000 0.532 0.000 0.850 32 D CB 0.984 42.075 40.800 0.486 0.000 1.061 32 D HN 0.050 nan 8.370 nan 0.000 0.487 33 V N 4.949 124.969 119.914 0.176 0.000 2.539 33 V HA 0.429 4.549 4.120 0.001 0.000 0.292 33 V C 0.860 176.881 176.094 -0.122 0.000 1.045 33 V CA -0.327 61.912 62.300 -0.102 0.000 0.945 33 V CB 1.574 33.137 31.823 -0.434 0.000 0.993 33 V HN 0.635 nan 8.190 nan 0.000 0.464 34 R N 1.398 121.811 120.500 -0.145 0.000 2.562 34 R HA 0.207 4.548 4.340 0.001 0.000 0.191 34 R C 0.862 177.175 176.300 0.022 0.000 0.835 34 R CA 0.038 56.161 56.100 0.038 0.000 1.036 34 R CB 0.042 30.369 30.300 0.045 0.000 1.437 34 R HN 0.678 nan 8.270 nan 0.000 0.654 35 D N -0.177 120.182 120.400 -0.067 0.000 2.449 35 D HA 0.059 4.700 4.640 0.001 0.000 0.210 35 D C 0.318 176.585 176.300 -0.053 0.000 1.094 35 D CA 0.365 54.363 54.000 -0.004 0.000 0.846 35 D CB 0.587 41.411 40.800 0.039 0.000 1.003 35 D HN -0.017 nan 8.370 nan 0.000 0.504 36 E N -0.601 119.478 120.200 -0.201 0.000 2.437 36 E HA 0.151 4.502 4.350 0.001 0.000 0.189 36 E C -0.398 176.136 176.600 -0.110 0.000 1.054 36 E CA -0.198 56.115 56.400 -0.146 0.000 0.874 36 E CB -0.189 29.422 29.700 -0.148 0.000 1.011 36 E HN 0.186 nan 8.360 nan 0.000 0.474 37 F N 1.234 121.213 119.950 0.048 0.000 2.578 37 F HA 0.050 4.577 4.527 0.001 0.000 0.381 37 F C 0.865 176.695 175.800 0.049 0.000 1.069 37 F CA -0.078 57.949 58.000 0.045 0.000 1.231 37 F CB 0.023 39.038 39.000 0.026 0.000 1.086 37 F HN -0.088 nan 8.300 nan 0.000 0.564 38 L N 6.287 127.676 121.223 0.277 0.000 2.456 38 L HA 0.248 4.588 4.340 0.001 0.000 0.257 38 L C -1.040 175.935 176.870 0.175 0.000 1.162 38 L CA -1.665 53.290 54.840 0.191 0.000 0.808 38 L CB 0.702 42.876 42.059 0.191 0.000 1.136 38 L HN 0.389 nan 8.230 nan 0.000 0.466 39 P HA -0.049 nan 4.420 nan 0.000 0.224 39 P C -0.130 177.229 177.300 0.099 0.000 1.157 39 P CA 0.473 63.624 63.100 0.085 0.000 0.799 39 P CB 0.196 31.928 31.700 0.053 0.000 0.809 40 E N 2.388 122.673 120.200 0.141 0.000 2.614 40 E HA 0.045 4.395 4.350 0.001 0.000 0.245 40 E C -2.144 174.592 176.600 0.226 0.000 1.039 40 E CA -0.900 55.601 56.400 0.168 0.000 0.948 40 E CB -1.095 28.697 29.700 0.154 0.000 0.937 40 E HN 0.332 nan 8.360 nan 0.000 0.498 41 P HA -0.045 nan 4.420 nan 0.000 0.267 41 P C -0.529 176.846 177.300 0.125 0.000 1.200 41 P CA 0.114 63.257 63.100 0.072 0.000 0.772 41 P CB 0.504 32.224 31.700 0.034 0.000 0.855 42 L N 1.304 122.525 121.223 -0.003 0.000 2.371 42 L HA 0.316 4.657 4.340 0.001 0.000 0.272 42 L C 1.093 177.968 176.870 0.008 0.000 1.124 42 L CA -0.617 54.204 54.840 -0.033 0.000 0.816 42 L CB 0.559 42.470 42.059 -0.247 0.000 1.129 42 L HN 0.427 nan 8.230 nan 0.000 0.448 43 S N 0.713 116.446 115.700 0.055 0.000 2.600 43 S HA 0.098 4.568 4.470 0.001 0.000 0.265 43 S C 0.842 175.432 174.600 -0.017 0.000 1.325 43 S CA -0.652 57.563 58.200 0.026 0.000 1.002 43 S CB 1.310 64.537 63.200 0.045 0.000 0.921 43 S HN 0.603 nan 8.310 nan 0.000 0.554 44 E N 1.045 121.231 120.200 -0.022 0.000 2.153 44 E HA -0.120 4.230 4.350 0.001 0.000 0.194 44 E C 1.802 178.377 176.600 -0.042 0.000 0.988 44 E CA 1.169 57.545 56.400 -0.040 0.000 0.811 44 E CB -0.297 29.383 29.700 -0.033 0.000 0.746 44 E HN 0.809 nan 8.360 nan 0.000 0.466 45 E N 0.193 120.378 120.200 -0.024 0.000 2.106 45 E HA -0.148 4.203 4.350 0.001 0.000 0.192 45 E C 2.060 178.643 176.600 -0.028 0.000 0.984 45 E CA 0.398 56.785 56.400 -0.021 0.000 0.806 45 E CB -0.019 29.678 29.700 -0.004 0.000 0.750 45 E HN 0.060 nan 8.360 nan 0.000 0.458 46 L N 1.019 122.228 121.223 -0.023 0.000 2.044 46 L HA -0.102 4.239 4.340 0.001 0.000 0.205 46 L C 2.030 178.849 176.870 -0.086 0.000 1.075 46 L CA 1.447 56.267 54.840 -0.035 0.000 0.747 46 L CB -0.314 41.734 42.059 -0.018 0.000 0.903 46 L HN 0.066 nan 8.230 nan 0.000 0.435 47 I N -0.011 120.492 120.570 -0.111 0.000 2.264 47 I HA -0.321 3.850 4.170 0.001 0.000 0.248 47 I C 2.553 178.570 176.117 -0.166 0.000 1.111 47 I CA 1.232 62.438 61.300 -0.157 0.000 1.382 47 I CB -0.658 37.249 38.000 -0.154 0.000 1.060 47 I HN 0.401 nan 8.210 nan 0.000 0.418 48 A N 0.720 123.466 122.820 -0.123 0.000 1.930 48 A HA -0.155 4.166 4.320 0.001 0.000 0.217 48 A C 2.411 179.928 177.584 -0.111 0.000 1.175 48 A CA 1.178 53.143 52.037 -0.120 0.000 0.627 48 A CB -0.444 18.509 19.000 -0.078 0.000 0.815 48 A HN 0.300 nan 8.150 nan 0.000 0.443 49 R N -0.430 120.020 120.500 -0.084 0.000 2.081 49 R HA -0.035 4.306 4.340 0.001 0.000 0.235 49 R C 2.052 178.299 176.300 -0.088 0.000 1.131 49 R CA 1.396 57.459 56.100 -0.062 0.000 0.960 49 R CB -0.550 29.728 30.300 -0.035 0.000 0.856 49 R HN 0.506 nan 8.270 nan 0.000 0.436 50 L N 0.638 121.787 121.223 -0.125 0.000 2.017 50 L HA -0.190 4.151 4.340 0.001 0.000 0.208 50 L C 2.487 179.214 176.870 -0.238 0.000 1.073 50 L CA 1.287 56.033 54.840 -0.157 0.000 0.745 50 L CB -0.549 41.400 42.059 -0.183 0.000 0.894 50 L HN 0.205 nan 8.230 nan 0.000 0.432 51 L N -0.223 120.801 121.223 -0.331 0.000 2.083 51 L HA -0.139 4.201 4.340 0.001 0.000 0.209 51 L C 2.659 179.344 176.870 -0.308 0.000 1.083 51 L CA 1.279 55.798 54.840 -0.536 0.000 0.752 51 L CB -1.047 40.644 42.059 -0.612 0.000 0.899 51 L HN 0.339 nan 8.230 nan 0.000 0.433 52 G N -0.551 108.154 108.800 -0.157 0.000 2.432 52 G HA2 -0.225 3.735 3.960 0.001 0.000 0.219 52 G HA3 -0.225 3.735 3.960 0.001 0.000 0.219 52 G C 1.743 176.655 174.900 0.021 0.000 1.135 52 G CA 0.797 45.883 45.100 -0.023 0.000 0.767 52 G HN 0.476 nan 8.290 nan 0.000 0.550 53 A N 1.105 123.903 122.820 -0.036 0.000 1.897 53 A HA 0.381 4.702 4.320 0.001 0.000 0.215 53 A C 2.807 180.373 177.584 -0.030 0.000 1.181 53 A CA 1.967 53.995 52.037 -0.014 0.000 0.620 53 A CB -0.730 18.255 19.000 -0.024 0.000 0.821 53 A HN 0.701 nan 8.150 nan 0.000 0.443 54 A N -1.008 121.749 122.820 -0.106 0.000 1.902 54 A HA -0.210 4.111 4.320 0.001 0.000 0.217 54 A C 2.028 179.507 177.584 -0.176 0.000 1.181 54 A CA 2.095 54.025 52.037 -0.177 0.000 0.623 54 A CB -0.885 17.973 19.000 -0.236 0.000 0.818 54 A HN 0.674 nan 8.150 nan 0.000 0.443 55 H N -0.101 118.910 119.070 -0.097 0.000 2.489 55 H HA -0.002 4.554 4.556 0.001 0.000 0.293 55 H C 1.615 177.100 175.328 0.262 0.000 1.066 55 H CA 1.501 57.654 56.048 0.175 0.000 1.305 55 H CB 0.067 29.968 29.762 0.231 0.000 1.386 55 H HN 0.428 nan 8.280 nan 0.000 0.551 56 Q N -0.042 119.844 119.800 0.143 0.000 2.444 56 Q HA 0.213 4.553 4.340 0.001 0.000 0.206 56 Q C 0.543 176.621 176.000 0.130 0.000 0.948 56 Q CA 0.420 56.296 55.803 0.122 0.000 0.946 56 Q CB 0.210 29.005 28.738 0.095 0.000 1.027 56 Q HN 0.434 nan 8.270 nan 0.000 0.513 57 A N 3.189 126.080 122.820 0.119 0.000 2.366 57 A HA 0.382 4.702 4.320 0.001 0.000 0.249 57 A C -1.948 175.830 177.584 0.322 0.000 1.084 57 A CA -0.947 51.175 52.037 0.141 0.000 0.794 57 A CB -0.209 18.779 19.000 -0.020 0.000 1.034 57 A HN -0.007 nan 8.150 nan 0.000 0.491 58 P HA 0.380 nan 4.420 nan 0.000 0.276 58 P C -0.754 176.779 177.300 0.388 0.000 1.252 58 P CA -0.168 63.099 63.100 0.279 0.000 0.802 58 P CB 1.254 33.058 31.700 0.173 0.000 1.035 59 S N -0.671 115.221 115.700 0.319 0.000 2.562 59 S HA 0.174 4.644 4.470 0.001 0.000 0.274 59 S C -0.531 174.168 174.600 0.166 0.000 1.160 59 S CA -0.929 57.412 58.200 0.235 0.000 0.933 59 S CB 0.805 64.031 63.200 0.042 0.000 1.100 59 S HN 0.352 nan 8.310 nan 0.000 0.468 60 V N 3.794 123.782 119.914 0.123 0.000 2.678 60 V HA 0.341 4.462 4.120 0.001 0.000 0.304 60 V C 1.612 177.753 176.094 0.078 0.000 1.086 60 V CA 2.256 64.611 62.300 0.091 0.000 1.246 60 V CB -0.209 31.653 31.823 0.066 0.000 0.861 60 V HN 2.372 nan 8.190 nan 0.000 0.491 61 G N 6.264 115.117 108.800 0.088 0.000 2.337 61 G HA2 -0.321 3.640 3.960 0.001 0.000 0.290 61 G HA3 -0.321 3.640 3.960 0.001 0.000 0.290 61 G C 0.385 175.383 174.900 0.163 0.000 1.003 61 G CA 0.536 45.691 45.100 0.093 0.000 0.825 61 G HN 2.007 nan 8.290 nan 0.000 0.509 62 F N -2.201 117.729 119.950 -0.034 0.000 3.048 62 F HA -0.277 4.250 4.527 0.000 0.000 0.269 62 F C 1.628 177.360 175.800 -0.113 0.000 0.960 62 F CA 1.219 59.183 58.000 -0.060 0.000 0.909 62 F CB -1.354 37.623 39.000 -0.037 0.000 0.837 62 F HN 0.458 nan 8.300 nan 0.000 0.768 63 M N 0.236 119.768 119.600 -0.112 0.000 2.117 63 M HA -0.186 4.294 4.480 0.001 0.000 0.262 63 M C 1.147 177.170 176.300 -0.461 0.000 1.065 63 M CA 2.446 57.604 55.300 -0.236 0.000 1.114 63 M CB -0.121 32.382 32.600 -0.162 0.000 1.361 63 M HN 0.438 nan 8.290 nan 0.000 0.408 64 Q N -0.287 119.106 119.800 -0.679 0.000 2.453 64 Q HA -0.166 4.175 4.340 0.001 0.000 0.330 64 Q C -1.948 173.417 176.000 -1.058 0.000 1.417 64 Q CA 0.227 55.302 55.803 -1.213 0.000 0.902 64 Q CB -1.448 26.764 28.738 -0.877 0.000 1.154 64 Q HN 0.464 nan 8.270 nan 0.000 0.395 65 P HA -0.074 nan 4.420 nan 0.000 0.255 65 P C -0.443 176.685 177.300 -0.286 0.000 1.301 65 P CA 0.457 63.310 63.100 -0.412 0.000 0.817 65 P CB -0.203 31.369 31.700 -0.214 0.000 1.259 66 W N 0.626 121.851 121.300 -0.124 0.000 2.436 66 W HA 0.649 5.309 4.660 0.001 0.000 0.347 66 W C -0.604 175.674 176.519 -0.402 0.000 1.136 66 W CA -1.045 56.129 57.345 -0.285 0.000 1.286 66 W CB -0.421 28.809 29.460 -0.383 0.000 1.253 66 W HN -0.269 nan 8.180 nan 0.000 0.617 67 N N 0.205 118.750 118.700 -0.259 0.000 2.284 67 N HA 0.617 5.357 4.740 0.001 0.000 0.289 67 N C -2.020 173.159 175.510 -0.552 0.000 1.179 67 N CA -0.728 52.146 53.050 -0.293 0.000 0.774 67 N CB 1.817 40.233 38.487 -0.119 0.000 1.548 67 N HN 0.291 nan 8.380 nan 0.000 0.473 68 F N 0.501 120.446 119.950 -0.009 0.000 2.460 68 F HA 0.432 4.959 4.527 0.001 0.000 0.341 68 F C -0.411 175.320 175.800 -0.116 0.000 1.130 68 F CA -0.931 57.014 58.000 -0.093 0.000 0.962 68 F CB 1.263 40.191 39.000 -0.120 0.000 1.171 68 F HN 0.018 nan 8.300 nan 0.000 0.436 69 V N 5.283 125.187 119.914 -0.016 0.000 2.334 69 V HA 0.275 4.396 4.120 0.001 0.000 0.267 69 V C 0.124 176.136 176.094 -0.137 0.000 1.040 69 V CA -0.638 61.621 62.300 -0.068 0.000 0.866 69 V CB 0.908 32.678 31.823 -0.088 0.000 1.019 69 V HN 0.563 nan 8.190 nan 0.000 0.468 70 L N 5.682 126.842 121.223 -0.105 0.000 2.313 70 L HA 0.411 4.751 4.340 0.001 0.000 0.282 70 L C -0.269 176.519 176.870 -0.137 0.000 1.092 70 L CA -0.254 54.498 54.840 -0.148 0.000 0.831 70 L CB 1.239 43.228 42.059 -0.116 0.000 1.159 70 L HN 0.357 nan 8.230 nan 0.000 0.442 71 V N 5.160 124.967 119.914 -0.178 0.000 2.357 71 V HA 0.361 4.481 4.120 0.001 0.000 0.284 71 V C 0.589 176.638 176.094 -0.075 0.000 1.018 71 V CA -0.369 61.873 62.300 -0.096 0.000 0.841 71 V CB 1.443 33.230 31.823 -0.059 0.000 0.991 71 V HN 0.751 nan 8.190 nan 0.000 0.437 72 R N 2.388 122.861 120.500 -0.046 0.000 2.549 72 R HA 0.296 4.637 4.340 0.001 0.000 0.361 72 R C -0.035 176.252 176.300 -0.022 0.000 0.969 72 R CA -0.127 55.946 56.100 -0.045 0.000 1.158 72 R CB 0.960 31.227 30.300 -0.055 0.000 1.456 72 R HN 0.676 nan 8.270 nan 0.000 0.540 73 Q N 0.179 119.977 119.800 -0.003 0.000 2.312 73 Q HA 0.155 4.496 4.340 0.001 0.000 0.263 73 Q C -0.300 175.709 176.000 0.014 0.000 0.995 73 Q CA -0.668 55.137 55.803 0.003 0.000 0.853 73 Q CB 2.011 30.752 28.738 0.005 0.000 1.300 73 Q HN -0.021 nan 8.270 nan 0.000 0.448 74 D N 1.894 122.296 120.400 0.004 0.000 2.149 74 D HA -0.265 4.375 4.640 0.001 0.000 0.194 74 D C 1.558 177.867 176.300 0.016 0.000 1.001 74 D CA 1.912 55.913 54.000 0.002 0.000 0.849 74 D CB 0.202 40.995 40.800 -0.011 0.000 0.939 74 D HN 0.752 nan 8.370 nan 0.000 0.449 75 E N 0.235 120.447 120.200 0.020 0.000 2.150 75 E HA -0.122 4.228 4.350 0.001 0.000 0.193 75 E C 1.629 178.256 176.600 0.045 0.000 0.985 75 E CA 1.295 57.712 56.400 0.029 0.000 0.814 75 E CB -0.308 29.406 29.700 0.023 0.000 0.752 75 E HN 0.069 nan 8.360 nan 0.000 0.466 76 T N 1.182 115.767 114.554 0.052 0.000 2.668 76 T HA -0.090 4.260 4.350 0.001 0.000 0.262 76 T C 1.850 176.609 174.700 0.098 0.000 1.045 76 T CA 1.437 63.582 62.100 0.076 0.000 1.152 76 T CB -0.217 68.707 68.868 0.093 0.000 0.864 76 T HN 0.214 nan 8.240 nan 0.000 0.419 77 R N 0.974 121.540 120.500 0.110 0.000 2.117 77 R HA -0.132 4.208 4.340 0.001 0.000 0.243 77 R C 2.495 178.868 176.300 0.121 0.000 1.143 77 R CA 1.539 57.713 56.100 0.125 0.000 0.968 77 R CB -0.335 30.021 30.300 0.093 0.000 0.863 77 R HN 0.372 nan 8.270 nan 0.000 0.444 78 E N 1.395 121.654 120.200 0.098 0.000 2.150 78 E HA -0.142 4.209 4.350 0.001 0.000 0.193 78 E C 1.507 178.217 176.600 0.184 0.000 0.985 78 E CA 1.483 57.967 56.400 0.139 0.000 0.814 78 E CB 0.115 29.859 29.700 0.073 0.000 0.752 78 E HN 0.213 nan 8.360 nan 0.000 0.466 79 K N -0.701 119.760 120.400 0.101 0.000 2.103 79 K HA -0.007 4.314 4.320 0.001 0.000 0.204 79 K C 2.016 178.621 176.600 0.009 0.000 1.052 79 K CA 1.108 57.430 56.287 0.059 0.000 0.945 79 K CB 0.128 32.645 32.500 0.030 0.000 0.722 79 K HN 0.004 nan 8.250 nan 0.000 0.443 80 V N -0.041 119.850 119.914 -0.039 0.000 2.323 80 V HA -0.196 3.925 4.120 0.001 0.000 0.244 80 V C 1.857 177.878 176.094 -0.122 0.000 1.041 80 V CA 1.420 63.578 62.300 -0.237 0.000 1.025 80 V CB -0.507 30.987 31.823 -0.549 0.000 0.656 80 V HN 0.479 nan 8.190 nan 0.000 0.451 81 W N 1.066 122.288 121.300 -0.129 0.000 2.321 81 W HA -0.266 4.394 4.660 0.001 0.000 0.306 81 W C 2.436 179.011 176.519 0.094 0.000 1.217 81 W CA 2.121 59.461 57.345 -0.007 0.000 1.257 81 W CB -0.218 29.245 29.460 0.004 0.000 1.145 81 W HN 0.222 nan 8.180 nan 0.000 0.509 82 Q N -0.304 119.530 119.800 0.056 0.000 2.170 82 Q HA -0.136 4.205 4.340 0.001 0.000 0.203 82 Q C 2.422 178.318 176.000 -0.173 0.000 0.976 82 Q CA 1.967 57.694 55.803 -0.126 0.000 0.858 82 Q CB -0.524 28.251 28.738 0.063 0.000 0.907 82 Q HN 0.363 nan 8.270 nan 0.000 0.433 83 A N 0.010 122.765 122.820 -0.109 0.000 1.930 83 A HA -0.179 4.142 4.320 0.001 0.000 0.217 83 A C 1.800 179.357 177.584 -0.046 0.000 1.175 83 A CA 1.037 53.028 52.037 -0.077 0.000 0.627 83 A CB -0.724 18.200 19.000 -0.128 0.000 0.815 83 A HN 0.524 nan 8.150 nan 0.000 0.443 84 F N 0.721 120.545 119.950 -0.209 0.000 2.075 84 F HA -0.214 4.313 4.527 0.001 0.000 0.297 84 F C 2.433 178.091 175.800 -0.237 0.000 1.113 84 F CA 2.226 60.128 58.000 -0.164 0.000 1.218 84 F CB -0.379 38.486 39.000 -0.225 0.000 0.984 84 F HN 0.182 nan 8.300 nan 0.000 0.472 85 Q N 0.868 120.245 119.800 -0.705 0.000 2.077 85 Q HA -0.230 4.111 4.340 0.001 0.000 0.206 85 Q C 2.391 178.107 176.000 -0.473 0.000 0.989 85 Q CA 2.025 57.391 55.803 -0.729 0.000 0.853 85 Q CB -0.649 27.667 28.738 -0.702 0.000 0.907 85 Q HN 0.532 nan 8.270 nan 0.000 0.418 86 R N 0.060 120.375 120.500 -0.308 0.000 2.097 86 R HA -0.152 4.189 4.340 0.001 0.000 0.236 86 R C 2.291 178.508 176.300 -0.138 0.000 1.135 86 R CA 1.571 57.577 56.100 -0.157 0.000 0.934 86 R CB -0.554 29.712 30.300 -0.058 0.000 0.846 86 R HN 0.278 nan 8.270 nan 0.000 0.431 87 A N 1.078 123.812 122.820 -0.143 0.000 1.933 87 A HA -0.212 4.109 4.320 0.001 0.000 0.218 87 A C 1.905 179.339 177.584 -0.250 0.000 1.175 87 A CA 1.756 53.690 52.037 -0.171 0.000 0.628 87 A CB -0.645 18.231 19.000 -0.207 0.000 0.814 87 A HN 0.339 nan 8.150 nan 0.000 0.444 88 N N 0.033 118.461 118.700 -0.453 0.000 2.166 88 N HA -0.180 4.560 4.740 0.001 0.000 0.186 88 N C 1.421 176.824 175.510 -0.179 0.000 1.019 88 N CA 1.771 54.581 53.050 -0.400 0.000 0.856 88 N CB -0.299 37.626 38.487 -0.937 0.000 0.993 88 N HN 0.520 nan 8.380 nan 0.000 0.426 89 D N -0.153 120.126 120.400 -0.201 0.000 2.144 89 D HA -0.096 4.544 4.640 0.001 0.000 0.200 89 D C 1.481 177.724 176.300 -0.094 0.000 0.978 89 D CA 1.076 55.010 54.000 -0.109 0.000 0.833 89 D CB -0.003 40.735 40.800 -0.102 0.000 0.961 89 D HN 0.393 nan 8.370 nan 0.000 0.470 90 E N -0.180 119.961 120.200 -0.097 0.000 2.150 90 E HA -0.102 4.248 4.350 0.001 0.000 0.193 90 E C 2.057 178.587 176.600 -0.118 0.000 0.985 90 E CA 0.833 57.186 56.400 -0.078 0.000 0.814 90 E CB -0.089 29.590 29.700 -0.035 0.000 0.752 90 E HN 0.358 nan 8.360 nan 0.000 0.466 91 A N 1.423 124.158 122.820 -0.142 0.000 1.929 91 A HA 0.008 4.328 4.320 0.001 0.000 0.216 91 A C 2.369 179.763 177.584 -0.317 0.000 1.176 91 A CA 1.343 53.269 52.037 -0.186 0.000 0.628 91 A CB -0.421 18.532 19.000 -0.078 0.000 0.816 91 A HN 0.273 nan 8.150 nan 0.000 0.444 92 A N -0.498 122.123 122.820 -0.331 0.000 1.969 92 A HA -0.084 4.237 4.320 0.001 0.000 0.218 92 A C 1.869 179.407 177.584 -0.077 0.000 1.169 92 A CA 1.879 53.733 52.037 -0.306 0.000 0.635 92 A CB -0.373 18.579 19.000 -0.080 0.000 0.810 92 A HN 0.420 nan 8.150 nan 0.000 0.445 93 E N -0.412 119.735 120.200 -0.089 0.000 2.338 93 E HA -0.020 4.331 4.350 0.001 0.000 0.197 93 E C 1.711 178.250 176.600 -0.101 0.000 1.007 93 E CA 0.778 57.141 56.400 -0.063 0.000 0.849 93 E CB -0.349 29.314 29.700 -0.060 0.000 0.774 93 E HN 0.665 nan 8.360 nan 0.000 0.506 94 M N -0.630 118.851 119.600 -0.200 0.000 2.618 94 M HA 0.089 4.569 4.480 0.001 0.000 0.240 94 M C -0.383 175.628 176.300 -0.482 0.000 1.123 94 M CA 0.241 55.334 55.300 -0.345 0.000 1.060 94 M CB 0.262 32.581 32.600 -0.469 0.000 1.535 94 M HN -0.080 nan 8.290 nan 0.000 0.507 95 F N -1.153 118.735 119.950 -0.104 0.000 2.557 95 F HA 0.498 5.026 4.527 0.001 0.000 0.336 95 F C 0.482 176.270 175.800 -0.020 0.000 1.058 95 F CA -0.699 57.276 58.000 -0.041 0.000 0.988 95 F CB 1.518 40.507 39.000 -0.018 0.000 1.275 95 F HN -0.269 nan 8.300 nan 0.000 0.488 96 S N -1.017 114.820 115.700 0.228 0.000 2.720 96 S HA 0.676 5.146 4.470 0.001 0.000 0.287 96 S C 0.206 174.872 174.600 0.111 0.000 1.168 96 S CA -0.424 57.849 58.200 0.121 0.000 0.832 96 S CB 1.303 64.543 63.200 0.067 0.000 1.166 96 S HN 1.175 nan 8.310 nan 0.000 0.493 97 G N 2.100 110.943 108.800 0.072 0.000 2.684 97 G HA2 -0.410 3.550 3.960 0.001 0.000 0.342 97 G HA3 -0.410 3.550 3.960 0.001 0.000 0.342 97 G C 0.887 175.827 174.900 0.066 0.000 1.316 97 G CA 1.672 46.807 45.100 0.058 0.000 0.994 97 G HN 0.998 nan 8.290 nan 0.000 0.541 98 E N 0.152 120.384 120.200 0.053 0.000 2.106 98 E HA -0.040 4.311 4.350 0.001 0.000 0.192 98 E C 2.411 179.053 176.600 0.071 0.000 0.984 98 E CA 1.873 58.304 56.400 0.052 0.000 0.806 98 E CB -0.250 29.467 29.700 0.029 0.000 0.750 98 E HN 0.443 nan 8.360 nan 0.000 0.458 99 R N 0.622 121.162 120.500 0.067 0.000 2.096 99 R HA -0.198 4.143 4.340 0.001 0.000 0.240 99 R C 2.410 178.803 176.300 0.155 0.000 1.139 99 R CA 1.989 58.133 56.100 0.074 0.000 0.952 99 R CB -1.081 29.259 30.300 0.067 0.000 0.854 99 R HN 0.609 nan 8.270 nan 0.000 0.436 100 Q N 0.106 120.012 119.800 0.176 0.000 2.096 100 Q HA -0.149 4.192 4.340 0.001 0.000 0.204 100 Q C 1.911 178.012 176.000 0.168 0.000 0.982 100 Q CA 1.996 57.910 55.803 0.185 0.000 0.850 100 Q CB -0.099 28.741 28.738 0.170 0.000 0.901 100 Q HN 0.338 nan 8.270 nan 0.000 0.422 101 A N 0.977 123.876 122.820 0.131 0.000 1.865 101 A HA -0.244 4.076 4.320 0.001 0.000 0.217 101 A C 2.061 179.718 177.584 0.121 0.000 1.191 101 A CA 1.927 54.029 52.037 0.110 0.000 0.623 101 A CB -0.632 18.417 19.000 0.081 0.000 0.826 101 A HN 0.320 nan 8.150 nan 0.000 0.444 102 K N -0.892 119.596 120.400 0.147 0.000 2.020 102 K HA -0.213 4.107 4.320 0.001 0.000 0.212 102 K C 1.806 178.478 176.600 0.120 0.000 1.050 102 K CA 2.139 58.526 56.287 0.167 0.000 0.929 102 K CB -0.907 31.755 32.500 0.269 0.000 0.714 102 K HN 0.542 nan 8.250 nan 0.000 0.443 103 Y N 1.012 121.315 120.300 0.006 0.000 2.102 103 Y HA -0.296 4.254 4.550 0.001 0.000 0.280 103 Y C 1.828 177.635 175.900 -0.155 0.000 1.178 103 Y CA 2.286 60.225 58.100 -0.269 0.000 1.146 103 Y CB -0.063 38.177 38.460 -0.366 0.000 0.968 103 Y HN 0.071 nan 8.280 nan 0.000 0.504 104 R N -0.282 120.323 120.500 0.176 0.000 2.237 104 R HA -0.098 4.242 4.340 0.001 0.000 0.219 104 R C 2.209 178.524 176.300 0.024 0.000 1.080 104 R CA 1.170 57.344 56.100 0.123 0.000 0.995 104 R CB -0.360 30.024 30.300 0.140 0.000 0.875 104 R HN 0.460 nan 8.270 nan 0.000 0.462 105 S N -0.145 115.550 115.700 -0.009 0.000 2.548 105 S HA 0.127 4.597 4.470 0.001 0.000 0.215 105 S C 0.727 175.290 174.600 -0.062 0.000 0.976 105 S CA -0.271 57.923 58.200 -0.010 0.000 0.908 105 S CB 0.028 63.236 63.200 0.014 0.000 0.781 105 S HN 0.057 nan 8.310 nan 0.000 0.519 106 L N 1.767 122.891 121.223 -0.167 0.000 2.350 106 L HA 0.456 4.796 4.340 0.001 0.000 0.275 106 L C 0.397 177.174 176.870 -0.154 0.000 1.099 106 L CA -0.524 54.183 54.840 -0.221 0.000 0.808 106 L CB 0.696 42.490 42.059 -0.442 0.000 1.149 106 L HN 0.039 nan 8.230 nan 0.000 0.442 107 K N 3.149 123.489 120.400 -0.099 0.000 2.253 107 K HA 0.352 4.672 4.320 0.001 0.000 0.277 107 K C 0.028 176.586 176.600 -0.070 0.000 1.053 107 K CA -0.346 55.921 56.287 -0.033 0.000 0.892 107 K CB 0.752 33.258 32.500 0.009 0.000 1.102 107 K HN 0.610 nan 8.250 nan 0.000 0.469 108 L N 4.015 125.208 121.223 -0.050 0.000 2.872 108 L HA 0.139 4.480 4.340 0.001 0.000 0.245 108 L C -0.577 176.198 176.870 -0.159 0.000 1.211 108 L CA -0.283 54.515 54.840 -0.069 0.000 1.013 108 L CB -0.252 41.828 42.059 0.036 0.000 1.326 108 L HN 0.665 nan 8.230 nan 0.000 0.525 109 E N -1.831 118.275 120.200 -0.156 0.000 2.393 109 E HA 0.440 4.791 4.350 0.001 0.000 0.278 109 E C -0.391 176.221 176.600 0.021 0.000 1.171 109 E CA -0.415 55.898 56.400 -0.145 0.000 0.904 109 E CB 0.232 29.605 29.700 -0.544 0.000 1.309 109 E HN -0.099 nan 8.360 nan 0.000 0.423 110 G N 0.281 109.163 108.800 0.137 0.000 5.077 110 G HA2 0.343 4.303 3.960 0.001 0.000 0.230 110 G HA3 0.343 4.303 3.960 0.001 0.000 0.230 110 G C 0.381 175.334 174.900 0.088 0.000 0.924 110 G CA -0.254 44.978 45.100 0.220 0.000 0.770 110 G HN 0.442 nan 8.290 nan 0.000 0.512 111 I N -0.197 120.420 120.570 0.078 0.000 2.163 111 I HA -0.223 3.948 4.170 0.001 0.000 0.243 111 I C 2.852 178.993 176.117 0.039 0.000 1.085 111 I CA 1.223 62.582 61.300 0.098 0.000 1.347 111 I CB 0.057 38.128 38.000 0.119 0.000 1.044 111 I HN 0.173 nan 8.210 nan 0.000 0.408 112 R N 0.167 120.651 120.500 -0.026 0.000 2.161 112 R HA -0.073 4.268 4.340 0.001 0.000 0.213 112 R C 2.222 178.477 176.300 -0.075 0.000 1.055 112 R CA 0.595 56.633 56.100 -0.103 0.000 0.996 112 R CB -0.062 30.065 30.300 -0.289 0.000 0.901 112 R HN 0.258 nan 8.270 nan 0.000 0.456 113 K N 0.934 121.315 120.400 -0.031 0.000 2.186 113 K HA 0.113 4.433 4.320 0.001 0.000 0.202 113 K C 0.207 176.794 176.600 -0.021 0.000 1.052 113 K CA 0.419 56.718 56.287 0.020 0.000 0.965 113 K CB 0.291 32.867 32.500 0.127 0.000 0.746 113 K HN 0.059 nan 8.250 nan 0.000 0.457 114 A N 2.511 125.220 122.820 -0.184 0.000 2.451 114 A HA 0.165 4.485 4.320 0.001 0.000 0.266 114 A C -1.745 175.688 177.584 -0.252 0.000 1.119 114 A CA -1.270 50.484 52.037 -0.472 0.000 0.786 114 A CB 0.207 18.651 19.000 -0.927 0.000 1.061 114 A HN 0.238 nan 8.150 nan 0.000 0.503 115 P HA -0.030 nan 4.420 nan 0.000 0.225 115 P C 0.004 177.217 177.300 -0.145 0.000 1.148 115 P CA 0.871 63.899 63.100 -0.119 0.000 0.779 115 P CB 0.048 31.705 31.700 -0.071 0.000 0.780 116 L N -1.683 119.408 121.223 -0.220 0.000 2.434 116 L HA 0.611 4.952 4.340 0.001 0.000 0.260 116 L C -1.273 175.434 176.870 -0.272 0.000 0.983 116 L CA -0.632 54.077 54.840 -0.220 0.000 0.820 116 L CB 2.500 44.421 42.059 -0.230 0.000 1.361 116 L HN -0.399 nan 8.230 nan 0.000 0.410 117 S N 3.868 119.406 115.700 -0.269 0.000 2.541 117 S HA 0.774 5.244 4.470 0.001 0.000 0.280 117 S C -1.138 173.118 174.600 -0.572 0.000 1.112 117 S CA -0.414 57.541 58.200 -0.408 0.000 0.925 117 S CB 1.483 64.545 63.200 -0.230 0.000 1.067 117 S HN 0.499 nan 8.310 nan 0.000 0.479 118 I N 1.810 121.952 120.570 -0.713 0.000 2.447 118 I HA 0.354 4.524 4.170 0.001 0.000 0.287 118 I C -0.496 175.188 176.117 -0.722 0.000 1.023 118 I CA -0.566 60.387 61.300 -0.578 0.000 1.083 118 I CB 1.582 39.368 38.000 -0.356 0.000 1.245 118 I HN 0.548 nan 8.210 nan 0.000 0.434 119 C N 7.927 126.853 119.300 -0.623 0.000 2.281 119 C HA 0.514 4.975 4.460 0.001 0.000 0.336 119 C C 0.293 175.151 174.990 -0.219 0.000 1.217 119 C CA -0.255 58.502 59.018 -0.435 0.000 1.730 119 C CB -0.282 27.290 27.740 -0.281 0.000 2.338 119 C HN 0.544 nan 8.230 nan 0.000 0.521 120 V N 7.769 127.566 119.914 -0.195 0.000 2.364 120 V HA 0.457 4.577 4.120 0.001 0.000 0.272 120 V C 0.854 176.877 176.094 -0.119 0.000 1.036 120 V CA 0.029 62.220 62.300 -0.180 0.000 0.880 120 V CB 1.330 33.037 31.823 -0.194 0.000 0.991 120 V HN 0.998 nan 8.190 nan 0.000 0.460 121 T N 1.603 116.076 114.554 -0.135 0.000 2.938 121 T HA 0.628 4.979 4.350 0.001 0.000 0.285 121 T C -0.504 174.187 174.700 -0.015 0.000 1.028 121 T CA -0.791 61.278 62.100 -0.051 0.000 1.005 121 T CB 1.889 70.722 68.868 -0.059 0.000 1.157 121 T HN 0.712 nan 8.240 nan 0.000 0.550 122 C N 2.008 121.318 119.300 0.016 0.000 2.446 122 C HA 0.546 5.006 4.460 0.001 0.000 0.329 122 C C -0.877 174.118 174.990 0.009 0.000 1.166 122 C CA -0.666 58.371 59.018 0.032 0.000 1.341 122 C CB 0.305 28.091 27.740 0.078 0.000 1.970 122 C HN 0.998 nan 8.230 nan 0.000 0.452 123 D N 4.472 124.868 120.400 -0.007 0.000 2.393 123 D HA 0.217 4.857 4.640 0.001 0.000 0.232 123 D C 1.246 177.575 176.300 0.049 0.000 1.192 123 D CA -0.201 53.826 54.000 0.046 0.000 0.882 123 D CB 0.834 41.662 40.800 0.048 0.000 1.038 123 D HN 0.580 nan 8.370 nan 0.000 0.499 124 R N 1.616 122.161 120.500 0.075 0.000 2.193 124 R HA -0.076 4.264 4.340 0.001 0.000 0.229 124 R C 1.589 177.902 176.300 0.022 0.000 1.110 124 R CA 0.956 57.081 56.100 0.042 0.000 0.988 124 R CB -0.993 29.336 30.300 0.048 0.000 0.871 124 R HN 0.463 nan 8.270 nan 0.000 0.458 125 T N -2.586 111.989 114.554 0.034 0.000 3.176 125 T HA 0.197 4.547 4.350 0.001 0.000 0.263 125 T C 0.650 175.307 174.700 -0.072 0.000 1.021 125 T CA -0.530 61.544 62.100 -0.042 0.000 0.905 125 T CB 0.286 69.087 68.868 -0.112 0.000 1.057 125 T HN 0.015 nan 8.240 nan 0.000 0.558 126 R N 0.521 120.988 120.500 -0.054 0.000 2.308 126 R HA 0.510 4.851 4.340 0.001 0.000 0.305 126 R C 1.016 177.263 176.300 -0.090 0.000 1.053 126 R CA 0.907 56.958 56.100 -0.081 0.000 0.957 126 R CB 0.047 30.291 30.300 -0.093 0.000 1.022 126 R HN 0.408 nan 8.270 nan 0.000 0.461 127 G N 1.782 110.530 108.800 -0.087 0.000 2.229 127 G HA2 -0.017 3.943 3.960 0.001 0.000 0.189 127 G HA3 -0.017 3.943 3.960 0.001 0.000 0.189 127 G C 0.327 175.195 174.900 -0.054 0.000 1.000 127 G CA -0.413 44.641 45.100 -0.076 0.000 0.663 127 G HN 1.393 nan 8.290 nan 0.000 0.493 128 G N -1.095 107.672 108.800 -0.055 0.000 2.409 128 G HA2 0.436 4.397 3.960 0.001 0.000 0.421 128 G HA3 0.436 4.397 3.960 0.001 0.000 0.421 128 G C 0.885 175.760 174.900 -0.041 0.000 1.259 128 G CA 1.102 46.175 45.100 -0.044 0.000 1.011 128 G HN 1.752 nan 8.290 nan 0.000 0.497 129 A N -1.231 121.569 122.820 -0.033 0.000 1.898 129 A HA 0.542 4.862 4.320 0.001 0.000 0.214 129 A C 1.117 178.687 177.584 -0.024 0.000 1.183 129 A CA 2.383 54.402 52.037 -0.029 0.000 0.622 129 A CB -0.118 18.867 19.000 -0.025 0.000 0.824 129 A HN 1.733 nan 8.150 nan 0.000 0.444 130 V N -0.004 119.899 119.914 -0.018 0.000 2.483 130 V HA 0.457 4.577 4.120 0.001 0.000 0.297 130 V C -0.686 175.405 176.094 -0.006 0.000 1.027 130 V CA -0.635 61.659 62.300 -0.011 0.000 0.855 130 V CB 1.466 33.287 31.823 -0.004 0.000 0.995 130 V HN 0.158 nan 8.190 nan 0.000 0.424 131 V N 6.677 126.589 119.914 -0.004 0.000 2.472 131 V HA 0.523 4.644 4.120 0.001 0.000 0.290 131 V C 0.078 176.183 176.094 0.018 0.000 1.037 131 V CA -0.623 61.677 62.300 -0.001 0.000 0.908 131 V CB 1.687 33.502 31.823 -0.013 0.000 0.985 131 V HN 0.826 nan 8.190 nan 0.000 0.454 132 L N 7.600 128.838 121.223 0.025 0.000 2.559 132 L HA 0.368 4.709 4.340 0.001 0.000 0.274 132 L C 1.378 178.273 176.870 0.042 0.000 1.205 132 L CA 1.500 56.361 54.840 0.036 0.000 0.907 132 L CB 0.210 42.292 42.059 0.038 0.000 1.153 132 L HN 1.128 nan 8.230 nan 0.000 0.490 133 G N 3.981 112.810 108.800 0.049 0.000 2.383 133 G HA2 -0.351 3.610 3.960 0.001 0.000 0.229 133 G HA3 -0.351 3.610 3.960 0.001 0.000 0.229 133 G C 0.984 175.922 174.900 0.063 0.000 1.089 133 G CA 0.375 45.507 45.100 0.053 0.000 0.640 133 G HN 0.660 nan 8.290 nan 0.000 0.510 134 R N 1.740 122.269 120.500 0.048 0.000 2.752 134 R HA 0.327 4.668 4.340 0.001 0.000 0.279 134 R C 2.198 178.524 176.300 0.043 0.000 1.212 134 R CA 1.055 57.174 56.100 0.033 0.000 1.169 134 R CB -0.415 29.886 30.300 0.002 0.000 1.286 134 R HN 0.522 nan 8.270 nan 0.000 0.564 135 T N -3.781 110.835 114.554 0.103 0.000 3.067 135 T HA 0.025 4.375 4.350 0.001 0.000 0.257 135 T C 0.928 175.644 174.700 0.027 0.000 1.105 135 T CA 0.730 62.892 62.100 0.104 0.000 1.104 135 T CB 0.029 69.020 68.868 0.205 0.000 0.925 135 T HN 0.352 nan 8.240 nan 0.000 0.498 136 H N -0.103 118.965 119.070 -0.003 0.000 3.241 136 H HA 0.452 5.009 4.556 0.000 0.000 0.260 136 H C 0.020 175.345 175.328 -0.005 0.000 1.084 136 H CA -0.497 55.550 56.048 -0.001 0.000 1.203 136 H CB 0.658 30.423 29.762 0.006 0.000 1.524 136 H HN 0.222 nan 8.280 nan 0.000 0.521 137 N N 1.000 119.750 118.700 0.082 0.000 2.581 137 N HA 0.079 4.819 4.740 0.001 0.000 0.279 137 N C -2.289 173.201 175.510 -0.034 0.000 1.124 137 N CA -1.611 51.450 53.050 0.019 0.000 0.833 137 N CB 2.023 40.527 38.487 0.028 0.000 1.338 137 N HN -0.031 nan 8.380 nan 0.000 0.533 138 P HA -0.141 nan 4.420 nan 0.000 0.219 138 P C 0.590 177.822 177.300 -0.114 0.000 1.146 138 P CA 1.147 64.210 63.100 -0.062 0.000 0.808 138 P CB 0.584 32.257 31.700 -0.045 0.000 0.779 139 Q N -1.349 118.333 119.800 -0.197 0.000 2.488 139 Q HA 0.055 4.395 4.340 0.001 0.000 0.211 139 Q C 1.882 177.519 176.000 -0.605 0.000 0.967 139 Q CA 0.530 56.098 55.803 -0.392 0.000 0.926 139 Q CB -0.342 28.081 28.738 -0.526 0.000 0.992 139 Q HN 0.206 nan 8.270 nan 0.000 0.506 140 M N 1.231 120.621 119.600 -0.351 0.000 2.446 140 M HA -0.136 4.345 4.480 0.001 0.000 0.263 140 M C 1.338 177.611 176.300 -0.045 0.000 1.066 140 M CA 1.173 56.359 55.300 -0.189 0.000 1.087 140 M CB -0.707 31.875 32.600 -0.031 0.000 1.406 140 M HN 0.283 nan 8.290 nan 0.000 0.459 141 D N -0.074 120.293 120.400 -0.055 0.000 2.162 141 D HA -0.109 4.532 4.640 0.001 0.000 0.203 141 D C 2.073 178.421 176.300 0.080 0.000 0.967 141 D CA 0.857 54.863 54.000 0.011 0.000 0.840 141 D CB -0.820 39.970 40.800 -0.017 0.000 0.972 141 D HN 0.341 nan 8.370 nan 0.000 0.482 142 L N -0.575 120.677 121.223 0.048 0.000 2.056 142 L HA -0.148 4.192 4.340 0.001 0.000 0.207 142 L C 2.599 179.670 176.870 0.335 0.000 1.078 142 L CA 0.858 55.794 54.840 0.160 0.000 0.749 142 L CB -0.582 41.550 42.059 0.122 0.000 0.901 142 L HN -0.049 nan 8.230 nan 0.000 0.433 143 Y N 0.032 120.426 120.300 0.158 0.000 2.224 143 Y HA -0.168 4.383 4.550 0.001 0.000 0.289 143 Y C 2.953 178.974 175.900 0.202 0.000 1.146 143 Y CA 0.583 58.785 58.100 0.169 0.000 1.182 143 Y CB -1.229 37.312 38.460 0.135 0.000 0.983 143 Y HN 0.134 nan 8.280 nan 0.000 0.524 144 S N -0.573 115.351 115.700 0.373 0.000 2.383 144 S HA -0.173 4.297 4.470 0.001 0.000 0.229 144 S C 2.063 176.983 174.600 0.533 0.000 1.030 144 S CA 1.814 60.250 58.200 0.393 0.000 1.002 144 S CB -0.504 62.874 63.200 0.297 0.000 0.829 144 S HN 0.525 nan 8.310 nan 0.000 0.467 145 T N 1.790 116.628 114.554 0.473 0.000 2.857 145 T HA -0.003 4.347 4.350 0.001 0.000 0.266 145 T C 1.924 176.762 174.700 0.231 0.000 1.048 145 T CA 0.930 63.300 62.100 0.450 0.000 1.139 145 T CB -0.341 68.731 68.868 0.341 0.000 0.874 145 T HN 0.207 nan 8.240 nan 0.000 0.455 146 V N 1.163 121.248 119.914 0.285 0.000 2.490 146 V HA -0.199 3.922 4.120 0.001 0.000 0.250 146 V C 2.737 178.962 176.094 0.219 0.000 1.061 146 V CA 1.190 63.665 62.300 0.292 0.000 1.064 146 V CB -0.869 31.170 31.823 0.359 0.000 0.670 146 V HN 0.611 nan 8.190 nan 0.000 0.461 147 C N 0.216 119.631 119.300 0.192 0.000 2.432 147 C HA -0.015 4.445 4.460 0.001 0.000 0.280 147 C C 3.003 178.020 174.990 0.045 0.000 1.353 147 C CA 0.659 59.760 59.018 0.138 0.000 1.766 147 C CB -1.343 26.496 27.740 0.165 0.000 1.924 147 C HN 0.633 nan 8.230 nan 0.000 0.509 148 A N 0.277 123.050 122.820 -0.079 0.000 1.929 148 A HA -0.011 4.309 4.320 0.001 0.000 0.216 148 A C 2.265 179.772 177.584 -0.128 0.000 1.176 148 A CA 1.641 53.504 52.037 -0.290 0.000 0.628 148 A CB -0.590 17.898 19.000 -0.854 0.000 0.816 148 A HN 0.337 nan 8.150 nan 0.000 0.444 149 V N 0.008 119.889 119.914 -0.055 0.000 2.295 149 V HA -0.296 3.824 4.120 0.001 0.000 0.246 149 V C 2.758 178.928 176.094 0.127 0.000 1.049 149 V CA 2.394 64.666 62.300 -0.047 0.000 1.024 149 V CB -0.783 30.962 31.823 -0.131 0.000 0.648 149 V HN 0.682 nan 8.190 nan 0.000 0.447 150 Q N 0.564 120.509 119.800 0.241 0.000 2.124 150 Q HA -0.189 4.151 4.340 0.001 0.000 0.202 150 Q C 1.963 178.088 176.000 0.208 0.000 0.977 150 Q CA 1.941 57.934 55.803 0.316 0.000 0.850 150 Q CB -0.451 28.425 28.738 0.230 0.000 0.901 150 Q HN 0.627 nan 8.270 nan 0.000 0.429 151 N N -0.232 118.529 118.700 0.102 0.000 2.142 151 N HA -0.124 4.616 4.740 0.001 0.000 0.186 151 N C 1.556 177.101 175.510 0.059 0.000 1.023 151 N CA 1.034 54.119 53.050 0.059 0.000 0.852 151 N CB -0.345 38.148 38.487 0.010 0.000 0.998 151 N HN 0.334 nan 8.380 nan 0.000 0.424 152 L N -0.695 120.543 121.223 0.025 0.000 2.083 152 L HA -0.154 4.187 4.340 0.001 0.000 0.209 152 L C 2.188 179.105 176.870 0.077 0.000 1.083 152 L CA 1.103 55.929 54.840 -0.023 0.000 0.752 152 L CB -0.144 41.842 42.059 -0.122 0.000 0.899 152 L HN 0.281 nan 8.230 nan 0.000 0.433 153 W N 0.468 121.754 121.300 -0.023 0.000 2.354 153 W HA -0.216 4.444 4.660 0.001 0.000 0.315 153 W C 2.381 178.910 176.519 0.017 0.000 1.206 153 W CA 1.590 58.945 57.345 0.016 0.000 1.290 153 W CB -0.670 28.827 29.460 0.061 0.000 1.152 153 W HN 0.144 nan 8.180 nan 0.000 0.489 154 L N 0.196 121.583 121.223 0.274 0.000 2.017 154 L HA -0.196 4.144 4.340 0.001 0.000 0.208 154 L C 2.682 179.618 176.870 0.109 0.000 1.073 154 L CA 1.564 56.484 54.840 0.134 0.000 0.745 154 L CB -1.583 40.516 42.059 0.067 0.000 0.894 154 L HN -0.114 nan 8.230 nan 0.000 0.432 155 A N 0.282 123.154 122.820 0.087 0.000 1.908 155 A HA -0.222 4.099 4.320 0.001 0.000 0.218 155 A C 2.566 180.185 177.584 0.059 0.000 1.181 155 A CA 1.931 54.001 52.037 0.054 0.000 0.627 155 A CB -0.742 18.271 19.000 0.022 0.000 0.818 155 A HN 0.427 nan 8.150 nan 0.000 0.445 156 A N -0.105 122.758 122.820 0.072 0.000 1.883 156 A HA -0.223 4.097 4.320 0.001 0.000 0.217 156 A C 2.179 179.823 177.584 0.101 0.000 1.186 156 A CA 2.384 54.459 52.037 0.062 0.000 0.624 156 A CB -0.513 18.526 19.000 0.065 0.000 0.822 156 A HN 0.490 nan 8.150 nan 0.000 0.444 157 R N 0.209 120.795 120.500 0.143 0.000 2.105 157 R HA -0.089 4.252 4.340 0.001 0.000 0.239 157 R C 2.076 178.434 176.300 0.096 0.000 1.135 157 R CA 2.040 58.217 56.100 0.128 0.000 0.967 157 R CB -0.900 29.471 30.300 0.118 0.000 0.861 157 R HN 0.423 nan 8.270 nan 0.000 0.442 158 A N 0.575 123.444 122.820 0.082 0.000 1.969 158 A HA -0.083 4.237 4.320 0.001 0.000 0.218 158 A C 1.587 179.216 177.584 0.075 0.000 1.169 158 A CA 1.503 53.581 52.037 0.068 0.000 0.635 158 A CB -0.323 18.711 19.000 0.056 0.000 0.810 158 A HN 0.407 nan 8.150 nan 0.000 0.445 159 E N -1.002 119.248 120.200 0.083 0.000 2.502 159 E HA 0.155 4.505 4.350 0.001 0.000 0.194 159 E C 1.110 177.813 176.600 0.173 0.000 1.062 159 E CA 0.587 57.050 56.400 0.106 0.000 0.867 159 E CB -0.221 29.524 29.700 0.075 0.000 0.888 159 E HN 0.780 nan 8.360 nan 0.000 0.510 160 G N 1.265 110.157 108.800 0.154 0.000 2.147 160 G HA2 -0.273 3.688 3.960 0.001 0.000 0.244 160 G HA3 -0.273 3.688 3.960 0.001 0.000 0.244 160 G C 0.269 175.323 174.900 0.257 0.000 1.005 160 G CA 0.394 45.613 45.100 0.199 0.000 0.713 160 G HN 0.170 nan 8.290 nan 0.000 0.515 161 V N 0.444 120.444 119.914 0.143 0.000 2.427 161 V HA 0.755 4.876 4.120 0.001 0.000 0.286 161 V C 1.063 177.222 176.094 0.109 0.000 1.034 161 V CA -0.068 62.256 62.300 0.040 0.000 0.893 161 V CB 1.642 33.395 31.823 -0.118 0.000 0.982 161 V HN 0.696 nan 8.190 nan 0.000 0.452 162 G N 3.277 112.172 108.800 0.159 0.000 2.377 162 G HA2 0.586 4.546 3.960 0.001 0.000 0.299 162 G HA3 0.586 4.546 3.960 0.001 0.000 0.299 162 G C -1.024 174.067 174.900 0.317 0.000 1.150 162 G CA -0.334 44.885 45.100 0.198 0.000 0.847 162 G HN 0.564 nan 8.290 nan 0.000 0.501 163 V N 0.736 120.795 119.914 0.241 0.000 2.638 163 V HA 0.814 4.934 4.120 0.001 0.000 0.306 163 V C 0.449 176.581 176.094 0.063 0.000 1.052 163 V CA -0.468 61.859 62.300 0.044 0.000 0.885 163 V CB 2.020 33.589 31.823 -0.423 0.000 0.999 163 V HN 1.067 nan 8.190 nan 0.000 0.424 164 G N 2.683 111.561 108.800 0.130 0.000 2.513 164 G HA2 0.527 4.487 3.960 0.001 0.000 0.317 164 G HA3 0.527 4.487 3.960 0.001 0.000 0.317 164 G C -1.668 173.281 174.900 0.081 0.000 1.277 164 G CA -0.434 44.778 45.100 0.186 0.000 0.955 164 G HN 0.587 nan 8.290 nan 0.000 0.484 165 W N 3.407 124.652 121.300 -0.092 0.000 2.390 165 W HA 0.602 5.262 4.660 0.001 0.000 0.312 165 W C -1.298 175.275 176.519 0.089 0.000 1.123 165 W CA -1.001 56.313 57.345 -0.050 0.000 1.202 165 W CB 1.710 31.149 29.460 -0.034 0.000 1.251 165 W HN 0.252 nan 8.180 nan 0.000 0.511 166 V N 6.191 126.489 119.914 0.640 0.000 2.376 166 V HA 0.150 4.271 4.120 0.001 0.000 0.287 166 V C 0.596 176.958 176.094 0.447 0.000 1.015 166 V CA -0.304 62.267 62.300 0.451 0.000 0.834 166 V CB 1.278 33.302 31.823 0.334 0.000 1.001 166 V HN 0.612 nan 8.190 nan 0.000 0.428 167 S N 3.872 119.640 115.700 0.113 0.000 2.701 167 S HA 0.398 4.869 4.470 0.001 0.000 0.242 167 S C 0.179 174.401 174.600 -0.631 0.000 1.025 167 S CA -0.162 57.881 58.200 -0.263 0.000 1.016 167 S CB -0.082 63.068 63.200 -0.083 0.000 0.977 167 S HN 0.527 nan 8.310 nan 0.000 0.546 168 I N 3.955 124.292 120.570 -0.388 0.000 2.276 168 I HA 0.506 4.676 4.170 0.001 0.000 0.290 168 I C -0.775 175.244 176.117 -0.163 0.000 1.109 168 I CA -0.574 60.600 61.300 -0.209 0.000 1.229 168 I CB -0.339 37.741 38.000 0.134 0.000 1.452 168 I HN 0.396 nan 8.210 nan 0.000 0.497 169 F N 2.798 122.728 119.950 -0.034 0.000 2.890 169 F HA 0.315 4.843 4.527 0.001 0.000 0.326 169 F C -1.088 174.624 175.800 -0.146 0.000 1.143 169 F CA -1.322 56.620 58.000 -0.097 0.000 0.906 169 F CB 0.487 39.477 39.000 -0.017 0.000 1.303 169 F HN 0.064 nan 8.300 nan 0.000 0.447 170 H N 2.165 121.438 119.070 0.338 0.000 2.864 170 H HA 0.154 4.710 4.556 0.001 0.000 0.281 170 H C 1.032 176.536 175.328 0.293 0.000 1.093 170 H CA 0.800 56.982 56.048 0.223 0.000 1.453 170 H CB 1.663 31.483 29.762 0.097 0.000 1.462 170 H HN 0.988 nan 8.280 nan 0.000 0.480 171 E N 2.842 123.284 120.200 0.404 0.000 2.130 171 E HA -0.226 4.125 4.350 0.001 0.000 0.196 171 E C 1.760 178.463 176.600 0.171 0.000 0.998 171 E CA 1.678 58.277 56.400 0.331 0.000 0.806 171 E CB 0.308 30.177 29.700 0.281 0.000 0.738 171 E HN 0.664 nan 8.360 nan 0.000 0.459 172 S N 0.049 115.840 115.700 0.153 0.000 2.400 172 S HA -0.210 4.261 4.470 0.001 0.000 0.232 172 S C 1.766 176.395 174.600 0.049 0.000 1.025 172 S CA 1.391 59.641 58.200 0.084 0.000 0.993 172 S CB -0.282 62.959 63.200 0.067 0.000 0.808 172 S HN 0.356 nan 8.310 nan 0.000 0.478 173 E N 0.630 120.865 120.200 0.058 0.000 2.072 173 E HA -0.014 4.337 4.350 0.001 0.000 0.190 173 E C 1.907 178.478 176.600 -0.048 0.000 0.982 173 E CA 1.084 57.487 56.400 0.005 0.000 0.803 173 E CB -0.148 29.563 29.700 0.018 0.000 0.755 173 E HN 0.474 nan 8.360 nan 0.000 0.453 174 I N 1.351 121.860 120.570 -0.102 0.000 2.546 174 I HA -0.186 3.984 4.170 0.001 0.000 0.255 174 I C 1.914 178.008 176.117 -0.037 0.000 1.163 174 I CA 1.272 62.475 61.300 -0.161 0.000 1.457 174 I CB -0.724 37.058 38.000 -0.364 0.000 1.092 174 I HN 0.053 nan 8.210 nan 0.000 0.434 175 K N 1.136 121.533 120.400 -0.005 0.000 2.062 175 K HA -0.024 4.297 4.320 0.001 0.000 0.205 175 K C 2.285 178.885 176.600 0.001 0.000 1.051 175 K CA 1.333 57.625 56.287 0.009 0.000 0.941 175 K CB -0.143 32.366 32.500 0.016 0.000 0.719 175 K HN 0.234 nan 8.250 nan 0.000 0.440 176 A N 1.686 124.504 122.820 -0.002 0.000 1.908 176 A HA -0.170 4.150 4.320 0.001 0.000 0.218 176 A C 2.126 179.709 177.584 -0.002 0.000 1.181 176 A CA 1.383 53.418 52.037 -0.004 0.000 0.627 176 A CB -0.655 18.341 19.000 -0.006 0.000 0.818 176 A HN 0.180 nan 8.150 nan 0.000 0.445 177 I N -0.559 120.007 120.570 -0.006 0.000 2.226 177 I HA -0.212 3.958 4.170 0.001 0.000 0.245 177 I C 1.897 178.026 176.117 0.020 0.000 1.100 177 I CA 1.128 62.430 61.300 0.003 0.000 1.374 177 I CB -0.202 37.793 38.000 -0.007 0.000 1.057 177 I HN 0.259 nan 8.210 nan 0.000 0.413 178 L N 0.246 121.485 121.223 0.026 0.000 2.567 178 L HA 0.233 4.574 4.340 0.001 0.000 0.225 178 L C 1.304 178.179 176.870 0.008 0.000 1.119 178 L CA 0.354 55.212 54.840 0.028 0.000 0.871 178 L CB -0.373 41.713 42.059 0.044 0.000 1.036 178 L HN 0.467 nan 8.230 nan 0.000 0.459 179 G N 1.787 110.589 108.800 0.002 0.000 2.246 179 G HA2 -0.280 3.680 3.960 0.001 0.000 0.273 179 G HA3 -0.280 3.680 3.960 0.001 0.000 0.273 179 G C 0.100 174.990 174.900 -0.018 0.000 1.055 179 G CA -0.108 44.989 45.100 -0.006 0.000 0.851 179 G HN 0.319 nan 8.290 nan 0.000 0.500 180 I N 0.800 121.357 120.570 -0.022 0.000 2.441 180 I HA 0.223 4.394 4.170 0.001 0.000 0.287 180 I C -1.166 174.909 176.117 -0.070 0.000 1.049 180 I CA -2.141 59.130 61.300 -0.048 0.000 1.381 180 I CB 0.902 38.881 38.000 -0.036 0.000 1.409 180 I HN -0.035 nan 8.210 nan 0.000 0.523 181 P HA 0.004 nan 4.420 nan 0.000 0.272 181 P C 0.115 177.322 177.300 -0.154 0.000 1.248 181 P CA -0.165 62.840 63.100 -0.159 0.000 0.799 181 P CB 0.594 32.107 31.700 -0.313 0.000 0.997 182 D N -0.758 119.591 120.400 -0.084 0.000 2.194 182 D HA -0.120 4.520 4.640 0.001 0.000 0.204 182 D C 1.320 177.613 176.300 -0.011 0.000 0.964 182 D CA 1.360 55.346 54.000 -0.023 0.000 0.846 182 D CB -0.297 40.521 40.800 0.030 0.000 0.962 182 D HN 0.657 nan 8.370 nan 0.000 0.490 183 H N -0.714 118.358 119.070 0.003 0.000 2.539 183 H HA 0.292 4.849 4.556 0.001 0.000 0.267 183 H C 0.005 175.331 175.328 -0.002 0.000 0.982 183 H CA -0.152 55.895 56.048 -0.002 0.000 1.146 183 H CB -0.078 29.678 29.762 -0.010 0.000 1.382 183 H HN -0.193 nan 8.280 nan 0.000 0.577 184 V N 0.892 120.635 119.914 -0.286 0.000 2.495 184 V HA 0.249 4.370 4.120 0.001 0.000 0.298 184 V C -0.163 175.893 176.094 -0.063 0.000 1.031 184 V CA -1.016 61.179 62.300 -0.175 0.000 0.871 184 V CB 1.908 33.573 31.823 -0.263 0.000 0.988 184 V HN 0.519 nan 8.190 nan 0.000 0.432 185 E N 3.831 124.029 120.200 -0.003 0.000 2.212 185 E HA 0.565 4.916 4.350 0.001 0.000 0.268 185 E C -1.109 175.532 176.600 0.067 0.000 0.902 185 E CA -0.822 55.603 56.400 0.042 0.000 0.779 185 E CB 1.797 31.535 29.700 0.065 0.000 1.172 185 E HN 0.643 nan 8.360 nan 0.000 0.409 186 I N 5.001 125.636 120.570 0.107 0.000 2.452 186 I HA 0.020 4.190 4.170 0.001 0.000 0.287 186 I C 0.926 177.160 176.117 0.195 0.000 1.079 186 I CA -0.065 61.323 61.300 0.147 0.000 1.387 186 I CB 1.369 39.499 38.000 0.218 0.000 1.404 186 I HN 0.525 nan 8.210 nan 0.000 0.522 187 V N 6.694 126.709 119.914 0.168 0.000 3.085 187 V HA 0.458 4.579 4.120 0.001 0.000 0.245 187 V C 0.623 176.887 176.094 0.284 0.000 1.114 187 V CA 1.021 63.459 62.300 0.230 0.000 1.108 187 V CB 0.654 32.590 31.823 0.187 0.000 0.798 187 V HN 0.816 nan 8.190 nan 0.000 0.471 188 A N -0.858 122.000 122.820 0.064 0.000 2.589 188 A HA 0.549 4.870 4.320 0.001 0.000 0.296 188 A C -2.077 175.430 177.584 -0.128 0.000 1.062 188 A CA -0.366 51.540 52.037 -0.219 0.000 0.686 188 A CB 1.021 19.240 19.000 -1.300 0.000 1.282 188 A HN 0.412 nan 8.150 nan 0.000 0.404 189 W N 4.302 125.502 121.300 -0.166 0.000 2.411 189 W HA 0.633 5.293 4.660 0.001 0.000 0.317 189 W C -2.253 174.146 176.519 -0.200 0.000 1.030 189 W CA -0.644 56.664 57.345 -0.061 0.000 1.239 189 W CB 1.108 30.688 29.460 0.199 0.000 1.304 189 W HN 0.636 nan 8.180 nan 0.000 0.437 190 L N 6.473 127.375 121.223 -0.536 0.000 2.329 190 L HA 0.464 4.805 4.340 0.001 0.000 0.279 190 L C -0.286 176.379 176.870 -0.341 0.000 1.014 190 L CA -0.728 53.875 54.840 -0.395 0.000 0.814 190 L CB 1.799 43.561 42.059 -0.494 0.000 1.257 190 L HN 0.217 nan 8.230 nan 0.000 0.424 191 C N 3.955 123.168 119.300 -0.145 0.000 2.303 191 C HA 0.723 5.183 4.460 0.001 0.000 0.326 191 C C 0.052 174.806 174.990 -0.393 0.000 1.285 191 C CA -0.502 58.364 59.018 -0.253 0.000 1.675 191 C CB 0.679 28.331 27.740 -0.146 0.000 2.289 191 C HN 0.457 nan 8.230 nan 0.000 0.512 192 L N 2.723 123.629 121.223 -0.528 0.000 2.323 192 L HA 1.004 5.345 4.340 0.001 0.000 0.265 192 L C 0.407 177.013 176.870 -0.440 0.000 1.012 192 L CA 0.176 54.804 54.840 -0.353 0.000 0.820 192 L CB 1.597 43.482 42.059 -0.289 0.000 1.334 192 L HN 0.952 nan 8.230 nan 0.000 0.427 193 G N 0.045 108.785 108.800 -0.099 0.000 2.351 193 G HA2 0.325 4.286 3.960 0.001 0.000 0.296 193 G HA3 0.325 4.286 3.960 0.001 0.000 0.296 193 G C -1.263 173.731 174.900 0.157 0.000 1.685 193 G CA -0.964 44.130 45.100 -0.009 0.000 0.936 193 G HN 0.173 nan 8.290 nan 0.000 0.714 194 F N -0.143 119.899 119.950 0.152 0.000 2.586 194 F HA 0.474 5.002 4.527 0.001 0.000 0.335 194 F C 1.357 177.224 175.800 0.112 0.000 1.210 194 F CA 0.818 58.884 58.000 0.109 0.000 1.359 194 F CB 0.935 39.971 39.000 0.061 0.000 1.142 194 F HN 0.642 nan 8.300 nan 0.000 0.606 195 V N -1.997 118.088 119.914 0.285 0.000 3.048 195 V HA 0.426 4.546 4.120 0.001 0.000 0.303 195 V C -0.869 175.278 176.094 0.087 0.000 1.214 195 V CA -0.932 61.445 62.300 0.129 0.000 0.984 195 V CB 2.127 33.975 31.823 0.042 0.000 1.054 195 V HN 0.676 nan 8.190 nan 0.000 0.430 196 D N 1.617 122.038 120.400 0.035 0.000 2.407 196 D HA 0.181 4.821 4.640 0.001 0.000 0.208 196 D C 0.547 176.838 176.300 -0.014 0.000 1.083 196 D CA 0.385 54.390 54.000 0.009 0.000 0.844 196 D CB 0.663 41.460 40.800 -0.006 0.000 0.967 196 D HN 0.816 nan 8.370 nan 0.000 0.506 197 R N 0.042 120.524 120.500 -0.030 0.000 2.604 197 R HA 0.652 4.992 4.340 0.001 0.000 0.270 197 R C -1.461 174.787 176.300 -0.086 0.000 1.052 197 R CA -0.718 55.343 56.100 -0.065 0.000 0.902 197 R CB 1.278 31.518 30.300 -0.099 0.000 1.233 197 R HN -0.184 nan 8.270 nan 0.000 0.455 198 L N 1.664 122.838 121.223 -0.083 0.000 2.393 198 L HA 0.514 4.854 4.340 0.001 0.000 0.260 198 L C -0.739 176.086 176.870 -0.075 0.000 1.002 198 L CA -1.391 53.420 54.840 -0.049 0.000 0.818 198 L CB 1.786 43.861 42.059 0.026 0.000 1.369 198 L HN 0.506 nan 8.230 nan 0.000 0.412 199 Y N 0.549 120.842 120.300 -0.011 0.000 2.457 199 Y HA -0.028 4.523 4.550 0.001 0.000 0.341 199 Y C 1.338 177.235 175.900 -0.005 0.000 1.240 199 Y CA 0.373 58.469 58.100 -0.008 0.000 1.437 199 Y CB 0.550 39.005 38.460 -0.008 0.000 1.328 199 Y HN 0.566 nan 8.280 nan 0.000 0.588 200 Q N 0.815 120.704 119.800 0.148 0.000 2.425 200 Q HA 0.014 4.355 4.340 0.001 0.000 0.204 200 Q C -0.394 175.650 176.000 0.073 0.000 0.933 200 Q CA 0.451 56.303 55.803 0.080 0.000 0.939 200 Q CB 0.310 29.078 28.738 0.049 0.000 1.044 200 Q HN 0.718 nan 8.270 nan 0.000 0.513 201 E N -1.009 119.250 120.200 0.099 0.000 2.449 201 E HA 0.422 4.773 4.350 0.001 0.000 0.278 201 E C -2.912 173.706 176.600 0.030 0.000 0.992 201 E CA -2.686 53.742 56.400 0.047 0.000 0.807 201 E CB 1.082 30.802 29.700 0.033 0.000 1.350 201 E HN -0.300 nan 8.360 nan 0.000 0.462 202 P HA -0.076 nan 4.420 nan 0.000 0.260 202 P C 0.108 177.327 177.300 -0.134 0.000 1.172 202 P CA 0.489 63.557 63.100 -0.053 0.000 0.760 202 P CB 0.560 32.237 31.700 -0.038 0.000 0.773 203 E N 3.233 123.274 120.200 -0.264 0.000 2.097 203 E HA -0.198 4.152 4.350 0.001 0.000 0.196 203 E C 1.402 177.826 176.600 -0.292 0.000 1.000 203 E CA 1.092 57.166 56.400 -0.545 0.000 0.804 203 E CB -0.225 29.073 29.700 -0.671 0.000 0.740 203 E HN 0.421 nan 8.360 nan 0.000 0.454 204 L N 0.040 121.168 121.223 -0.159 0.000 2.191 204 L HA -0.172 4.169 4.340 0.001 0.000 0.212 204 L C 2.527 179.411 176.870 0.023 0.000 1.103 204 L CA 0.905 55.717 54.840 -0.047 0.000 0.769 204 L CB -0.383 41.676 42.059 0.001 0.000 0.908 204 L HN 0.241 nan 8.230 nan 0.000 0.438 205 A N -0.143 122.669 122.820 -0.015 0.000 1.898 205 A HA -0.048 4.272 4.320 0.001 0.000 0.214 205 A C 2.533 180.112 177.584 -0.009 0.000 1.183 205 A CA 1.292 53.330 52.037 0.002 0.000 0.622 205 A CB -0.566 18.430 19.000 -0.007 0.000 0.824 205 A HN 0.355 nan 8.150 nan 0.000 0.444 206 A N -0.026 122.768 122.820 -0.043 0.000 1.933 206 A HA -0.139 4.181 4.320 0.001 0.000 0.218 206 A C 1.890 179.465 177.584 -0.015 0.000 1.175 206 A CA 1.685 53.707 52.037 -0.026 0.000 0.628 206 A CB -0.365 18.610 19.000 -0.041 0.000 0.814 206 A HN 0.496 nan 8.150 nan 0.000 0.444 207 K N -0.930 119.450 120.400 -0.033 0.000 2.469 207 K HA 0.249 4.570 4.320 0.001 0.000 0.201 207 K C 0.813 177.445 176.600 0.053 0.000 1.028 207 K CA 0.363 56.652 56.287 0.003 0.000 1.170 207 K CB -0.179 32.305 32.500 -0.027 0.000 0.874 207 K HN 0.593 nan 8.250 nan 0.000 0.507 208 G N 1.457 110.284 108.800 0.046 0.000 2.283 208 G HA2 -0.239 3.722 3.960 0.001 0.000 0.280 208 G HA3 -0.239 3.722 3.960 0.001 0.000 0.280 208 G C 0.339 175.282 174.900 0.072 0.000 1.029 208 G CA 0.358 45.484 45.100 0.042 0.000 0.840 208 G HN 0.616 nan 8.290 nan 0.000 0.505 209 W N -0.215 121.048 121.300 -0.062 0.000 2.488 209 W HA 0.273 4.933 4.660 0.001 0.000 0.304 209 W C 0.901 177.395 176.519 -0.042 0.000 1.175 209 W CA 1.134 58.441 57.345 -0.063 0.000 1.365 209 W CB 0.348 29.756 29.460 -0.086 0.000 1.131 209 W HN 0.240 nan 8.180 nan 0.000 0.520 210 R N 0.775 121.324 120.500 0.081 0.000 2.643 210 R HA 0.158 4.499 4.340 0.001 0.000 0.269 210 R C -0.571 175.741 176.300 0.020 0.000 1.037 210 R CA -0.687 55.411 56.100 -0.004 0.000 0.894 210 R CB 2.243 32.581 30.300 0.064 0.000 1.238 210 R HN -0.133 nan 8.270 nan 0.000 0.459 211 Q N 1.345 121.139 119.800 -0.011 0.000 2.180 211 Q HA 0.340 4.681 4.340 0.001 0.000 0.241 211 Q C -0.386 175.609 176.000 -0.009 0.000 0.970 211 Q CA -0.918 54.880 55.803 -0.009 0.000 0.919 211 Q CB 1.195 29.921 28.738 -0.019 0.000 1.222 211 Q HN 0.321 nan 8.270 nan 0.000 0.482 212 R N 0.626 121.118 120.500 -0.012 0.000 2.522 212 R HA 0.145 4.485 4.340 0.001 0.000 0.284 212 R C -0.568 175.718 176.300 -0.024 0.000 1.032 212 R CA 0.253 56.342 56.100 -0.018 0.000 1.049 212 R CB -0.248 30.040 30.300 -0.021 0.000 0.956 212 R HN 0.493 nan 8.270 nan 0.000 0.422 213 L N 7.121 128.328 121.223 -0.027 0.000 2.371 213 L HA 0.374 4.714 4.340 0.001 0.000 0.272 213 L C -1.625 175.217 176.870 -0.046 0.000 1.124 213 L CA -2.110 52.710 54.840 -0.035 0.000 0.816 213 L CB 1.038 43.077 42.059 -0.034 0.000 1.129 213 L HN 0.603 nan 8.230 nan 0.000 0.448 214 P HA -0.006 nan 4.420 nan 0.000 0.266 214 P C 0.355 177.606 177.300 -0.081 0.000 1.215 214 P CA -0.317 62.747 63.100 -0.060 0.000 0.763 214 P CB 0.782 32.447 31.700 -0.058 0.000 0.806 215 L N 4.730 125.904 121.223 -0.082 0.000 2.141 215 L HA -0.166 4.175 4.340 0.001 0.000 0.209 215 L C 2.027 178.814 176.870 -0.139 0.000 1.094 215 L CA 1.629 56.407 54.840 -0.103 0.000 0.763 215 L CB -0.916 41.093 42.059 -0.084 0.000 0.908 215 L HN 0.428 nan 8.230 nan 0.000 0.437 216 E N -1.380 118.747 120.200 -0.122 0.000 2.160 216 E HA -0.273 4.078 4.350 0.001 0.000 0.195 216 E C 1.102 177.584 176.600 -0.197 0.000 0.991 216 E CA 1.574 57.891 56.400 -0.138 0.000 0.810 216 E CB -0.584 29.057 29.700 -0.098 0.000 0.742 216 E HN 0.504 nan 8.360 nan 0.000 0.466 217 D N 0.985 121.272 120.400 -0.187 0.000 2.269 217 D HA -0.010 4.630 4.640 0.001 0.000 0.208 217 D C 1.867 177.923 176.300 -0.407 0.000 0.963 217 D CA 0.697 54.561 54.000 -0.226 0.000 0.864 217 D CB 0.015 40.731 40.800 -0.139 0.000 0.936 217 D HN 0.307 nan 8.370 nan 0.000 0.505 218 L N -0.025 120.959 121.223 -0.400 0.000 2.607 218 L HA 0.160 4.500 4.340 0.001 0.000 0.228 218 L C 0.106 176.559 176.870 -0.694 0.000 1.123 218 L CA -0.036 54.496 54.840 -0.512 0.000 0.890 218 L CB 0.581 42.486 42.059 -0.256 0.000 1.103 218 L HN -0.250 nan 8.230 nan 0.000 0.468 219 V N 0.463 119.986 119.914 -0.652 0.000 2.370 219 V HA 0.379 4.500 4.120 0.001 0.000 0.283 219 V C -0.390 175.364 176.094 -0.565 0.000 1.023 219 V CA -0.351 61.652 62.300 -0.496 0.000 0.857 219 V CB 1.238 32.915 31.823 -0.245 0.000 0.985 219 V HN -0.072 nan 8.190 nan 0.000 0.443 220 F N 1.966 121.828 119.950 -0.147 0.000 2.523 220 F HA 0.611 5.139 4.527 0.001 0.000 0.329 220 F C 0.515 176.273 175.800 -0.070 0.000 1.061 220 F CA -1.111 56.802 58.000 -0.145 0.000 0.967 220 F CB 1.500 40.370 39.000 -0.217 0.000 1.218 220 F HN 0.326 nan 8.300 nan 0.000 0.480 221 E N 1.754 122.052 120.200 0.164 0.000 2.113 221 E HA 0.225 4.576 4.350 0.001 0.000 0.273 221 E C 0.156 176.801 176.600 0.076 0.000 0.924 221 E CA -0.117 56.335 56.400 0.086 0.000 0.764 221 E CB 1.533 31.264 29.700 0.052 0.000 1.104 221 E HN 0.574 nan 8.360 nan 0.000 0.406 222 E N 0.659 120.901 120.200 0.070 0.000 5.080 222 E HA -0.242 4.109 4.350 0.001 0.000 0.168 222 E C 0.586 177.224 176.600 0.063 0.000 1.286 222 E CA 2.177 58.611 56.400 0.058 0.000 2.223 222 E CB -1.136 28.587 29.700 0.039 0.000 1.857 222 E HN 0.669 nan 8.360 nan 0.000 0.388 223 G N -1.227 107.603 108.800 0.048 0.000 2.574 223 G HA2 0.421 4.382 3.960 0.001 0.000 0.299 223 G HA3 0.421 4.382 3.960 0.001 0.000 0.299 223 G C -1.392 173.467 174.900 -0.068 0.000 1.298 223 G CA -0.141 44.978 45.100 0.031 0.000 0.952 223 G HN 0.104 nan 8.290 nan 0.000 0.477 224 W N 1.260 122.387 121.300 -0.289 0.000 2.446 224 W HA 0.420 5.081 4.660 0.001 0.000 0.316 224 W C 0.954 177.004 176.519 -0.783 0.000 1.376 224 W CA 1.210 58.150 57.345 -0.674 0.000 1.300 224 W CB 0.376 29.600 29.460 -0.395 0.000 1.351 224 W HN 1.432 nan 8.180 nan 0.000 0.530 225 G N 3.480 111.217 108.800 -1.771 0.000 2.176 225 G HA2 -0.229 3.731 3.960 0.001 0.000 0.232 225 G HA3 -0.229 3.731 3.960 0.001 0.000 0.232 225 G C -0.828 173.900 174.900 -0.286 0.000 0.986 225 G CA -0.031 44.595 45.100 -0.790 0.000 0.643 225 G HN 0.499 nan 8.290 nan 0.000 0.522 226 V N 2.038 121.821 119.914 -0.218 0.000 2.459 226 V HA 0.756 4.877 4.120 0.001 0.000 0.295 226 V C 0.549 176.710 176.094 0.113 0.000 1.029 226 V CA -1.103 61.188 62.300 -0.015 0.000 0.874 226 V CB 1.660 33.473 31.823 -0.017 0.000 0.985 226 V HN 0.293 nan 8.190 nan 0.000 0.438 227 R N 0.000 120.549 120.500 0.081 0.000 2.786 227 R HA 0.000 4.340 4.340 0.001 0.000 0.208 227 R CA 0.000 56.140 56.100 0.067 0.000 0.921 227 R CB 0.000 30.320 30.300 0.034 0.000 0.687 227 R HN 0.000 nan 8.270 nan 0.000 0.535