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 3fzb_1_D DATA FIRST_RESID 3 DATA SEQUENCE HMKHTELRAA VLDALEKHXT GATFFDGRPA VFDEADFPAV AVYLTGAEYT DATA SEQUENCE GXXLDSDTWQ AELHIEVFLP AQVPDSELDA WMESRIYPVM SDIPALSDLI DATA SEQUENCE TSMVASGYDY RRDDDAGLWS SADLTYVITY EM 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.307 175.328 -0.035 0.000 0.993 3 H CA 0.000 56.032 56.048 -0.027 0.000 1.023 3 H CB 0.000 29.749 29.762 -0.022 0.000 1.292 4 M N -0.121 119.455 119.600 -0.039 0.000 2.727 4 M HA 0.659 5.147 4.480 0.014 0.000 0.300 4 M C 0.441 176.712 176.300 -0.048 0.000 1.246 4 M CA -1.014 54.250 55.300 -0.061 0.000 0.835 4 M CB 2.062 34.604 32.600 -0.096 0.000 1.755 4 M HN 0.487 nan 8.290 nan 0.000 0.473 5 K N 0.913 121.276 120.400 -0.061 0.000 2.015 5 K HA -0.222 4.107 4.320 0.014 0.000 0.220 5 K C 1.763 178.371 176.600 0.013 0.000 1.055 5 K CA 2.639 58.912 56.287 -0.023 0.000 0.951 5 K CB -1.203 31.310 32.500 0.022 0.000 0.725 5 K HN 0.906 nan 8.250 nan 0.000 0.449 6 H N -0.517 118.477 119.070 -0.127 0.000 2.353 6 H HA -0.114 4.451 4.556 0.014 0.000 0.298 6 H C 2.034 177.311 175.328 -0.085 0.000 1.103 6 H CA 1.548 57.522 56.048 -0.123 0.000 1.293 6 H CB 0.083 29.806 29.762 -0.066 0.000 1.372 6 H HN 0.298 nan 8.280 nan 0.000 0.501 7 T N 0.581 115.174 114.554 0.066 0.000 2.746 7 T HA -0.131 4.228 4.350 0.014 0.000 0.267 7 T C 1.760 176.455 174.700 -0.008 0.000 1.039 7 T CA 1.269 63.382 62.100 0.021 0.000 1.142 7 T CB -0.139 68.732 68.868 0.005 0.000 0.866 7 T HN 0.478 nan 8.240 nan 0.000 0.444 8 E N 0.776 120.964 120.200 -0.020 0.000 2.110 8 E HA -0.063 4.296 4.350 0.014 0.000 0.193 8 E C 2.245 178.812 176.600 -0.055 0.000 0.988 8 E CA 0.792 57.170 56.400 -0.036 0.000 0.804 8 E CB -0.316 29.363 29.700 -0.036 0.000 0.745 8 E HN 0.434 nan 8.360 nan 0.000 0.458 9 L N 0.519 121.695 121.223 -0.078 0.000 1.994 9 L HA -0.196 4.153 4.340 0.014 0.000 0.208 9 L C 2.652 179.472 176.870 -0.084 0.000 1.071 9 L CA 1.369 56.139 54.840 -0.116 0.000 0.745 9 L CB -0.373 41.561 42.059 -0.208 0.000 0.892 9 L HN 0.037 nan 8.230 nan 0.000 0.431 10 R N -0.098 120.367 120.500 -0.058 0.000 2.073 10 R HA -0.127 4.222 4.340 0.014 0.000 0.234 10 R C 2.421 178.706 176.300 -0.025 0.000 1.134 10 R CA 1.322 57.407 56.100 -0.025 0.000 0.952 10 R CB -0.587 29.720 30.300 0.013 0.000 0.850 10 R HN 0.360 nan 8.270 nan 0.000 0.433 11 A N 1.395 124.198 122.820 -0.029 0.000 1.940 11 A HA -0.134 4.194 4.320 0.014 0.000 0.219 11 A C 2.346 179.898 177.584 -0.054 0.000 1.176 11 A CA 1.702 53.717 52.037 -0.037 0.000 0.631 11 A CB -0.590 18.390 19.000 -0.033 0.000 0.814 11 A HN 0.415 nan 8.150 nan 0.000 0.446 12 A N -0.358 122.429 122.820 -0.055 0.000 1.828 12 A HA -0.030 4.299 4.320 0.014 0.000 0.215 12 A C 2.200 179.743 177.584 -0.069 0.000 1.203 12 A CA 1.929 53.929 52.037 -0.062 0.000 0.614 12 A CB -1.276 17.686 19.000 -0.064 0.000 0.844 12 A HN 0.484 nan 8.150 nan 0.000 0.445 13 V N 0.299 120.173 119.914 -0.066 0.000 2.278 13 V HA -0.341 3.787 4.120 0.014 0.000 0.251 13 V C 2.602 178.651 176.094 -0.075 0.000 1.062 13 V CA 2.231 64.494 62.300 -0.061 0.000 1.038 13 V CB -1.017 30.779 31.823 -0.045 0.000 0.646 13 V HN 0.561 nan 8.190 nan 0.000 0.447 14 L N -0.207 120.970 121.223 -0.076 0.000 1.997 14 L HA -0.273 4.075 4.340 0.014 0.000 0.216 14 L C 2.530 179.264 176.870 -0.228 0.000 1.074 14 L CA 2.082 56.839 54.840 -0.137 0.000 0.763 14 L CB -0.860 41.148 42.059 -0.086 0.000 0.890 14 L HN 0.388 nan 8.230 nan 0.000 0.434 15 D N -0.046 120.260 120.400 -0.155 0.000 2.106 15 D HA -0.239 4.410 4.640 0.014 0.000 0.191 15 D C 2.160 178.366 176.300 -0.157 0.000 0.997 15 D CA 1.740 55.650 54.000 -0.150 0.000 0.834 15 D CB -0.243 40.499 40.800 -0.096 0.000 0.956 15 D HN 0.394 nan 8.370 nan 0.000 0.448 16 A N 0.511 123.259 122.820 -0.120 0.000 1.948 16 A HA -0.178 4.151 4.320 0.014 0.000 0.220 16 A C 2.464 179.982 177.584 -0.110 0.000 1.177 16 A CA 1.235 53.217 52.037 -0.092 0.000 0.636 16 A CB -0.801 18.160 19.000 -0.065 0.000 0.815 16 A HN 0.231 nan 8.150 nan 0.000 0.449 17 L N -0.920 120.200 121.223 -0.172 0.000 2.072 17 L HA -0.143 4.206 4.340 0.014 0.000 0.205 17 L C 2.658 179.305 176.870 -0.372 0.000 1.079 17 L CA 1.409 56.133 54.840 -0.195 0.000 0.752 17 L CB -0.507 41.438 42.059 -0.190 0.000 0.906 17 L HN 0.446 nan 8.230 nan 0.000 0.436 18 E N 0.675 120.492 120.200 -0.639 0.000 2.047 18 E HA -0.136 4.222 4.350 0.014 0.000 0.191 18 E C 1.159 177.661 176.600 -0.162 0.000 0.987 18 E CA 0.935 57.002 56.400 -0.556 0.000 0.799 18 E CB -0.283 29.112 29.700 -0.510 0.000 0.752 18 E HN 0.412 nan 8.360 nan 0.000 0.449 19 K N 1.242 121.563 120.400 -0.131 0.000 2.453 19 K HA 0.186 4.514 4.320 0.014 0.000 0.280 19 K C 0.119 176.704 176.600 -0.024 0.000 1.045 19 K CA 1.195 57.447 56.287 -0.059 0.000 1.059 19 K CB -1.827 30.640 32.500 -0.056 0.000 0.901 19 K HN 0.586 nan 8.250 nan 0.000 0.475 23 G N 0.136 109.036 108.800 0.167 0.000 2.187 23 G HA2 0.297 4.266 3.960 0.014 0.000 0.261 23 G HA3 0.297 4.266 3.960 0.014 0.000 0.261 23 G C 0.439 175.419 174.900 0.133 0.000 1.000 23 G CA 0.927 46.104 45.100 0.130 0.000 0.718 23 G HN 2.154 nan 8.290 nan 0.000 0.519 24 A N -1.324 121.528 122.820 0.052 0.000 2.479 24 A HA 0.903 5.232 4.320 0.014 0.000 0.296 24 A C 0.067 177.416 177.584 -0.391 0.000 1.121 24 A CA 0.274 52.243 52.037 -0.114 0.000 0.743 24 A CB 1.235 20.187 19.000 -0.079 0.000 1.323 24 A HN 0.688 nan 8.150 nan 0.000 0.415 25 T N 1.448 115.801 114.554 -0.334 0.000 2.817 25 T HA 0.537 4.895 4.350 0.014 0.000 0.293 25 T C -0.822 173.577 174.700 -0.501 0.000 0.964 25 T CA 0.512 62.408 62.100 -0.340 0.000 1.085 25 T CB -0.207 68.533 68.868 -0.214 0.000 0.921 25 T HN 0.286 nan 8.240 nan 0.000 0.502 26 F N 2.524 122.381 119.950 -0.155 0.000 2.421 26 F HA 0.609 5.145 4.527 0.015 0.000 0.337 26 F C -0.168 175.461 175.800 -0.285 0.000 1.105 26 F CA -1.139 56.816 58.000 -0.075 0.000 1.049 26 F CB 0.861 39.849 39.000 -0.019 0.000 1.139 26 F HN 0.434 nan 8.300 nan 0.000 0.479 27 F N 0.756 120.806 119.950 0.165 0.000 2.520 27 F HA 0.272 4.807 4.527 0.014 0.000 0.322 27 F C -0.225 175.632 175.800 0.094 0.000 1.103 27 F CA -1.283 56.755 58.000 0.063 0.000 0.926 27 F CB 1.606 40.580 39.000 -0.044 0.000 1.154 27 F HN 0.319 nan 8.300 nan 0.000 0.453 28 D N 2.033 122.559 120.400 0.210 0.000 2.499 28 D HA 0.537 5.186 4.640 0.014 0.000 0.225 28 D C 0.083 176.460 176.300 0.129 0.000 1.124 28 D CA 0.293 54.380 54.000 0.145 0.000 0.938 28 D CB 0.108 40.953 40.800 0.075 0.000 1.014 28 D HN 0.886 nan 8.370 nan 0.000 0.517 29 G N 2.190 111.085 108.800 0.158 0.000 2.381 29 G HA2 -0.064 3.905 3.960 0.014 0.000 0.672 29 G HA3 -0.064 3.905 3.960 0.014 0.000 0.672 29 G C -1.064 173.773 174.900 -0.105 0.000 1.324 29 G CA -1.215 43.919 45.100 0.057 0.000 0.975 29 G HN 0.474 nan 8.290 nan 0.000 0.593 30 R N 1.657 121.894 120.500 -0.437 0.000 2.235 30 R HA 0.440 4.789 4.340 0.014 0.000 0.338 30 R C -1.571 174.379 176.300 -0.583 0.000 1.087 30 R CA -1.340 54.351 56.100 -0.681 0.000 0.948 30 R CB 0.398 29.994 30.300 -1.172 0.000 1.099 30 R HN 0.518 nan 8.270 nan 0.000 0.483 31 P HA -0.028 nan 4.420 nan 0.000 0.265 31 P C -0.231 176.534 177.300 -0.891 0.000 1.193 31 P CA 0.138 62.705 63.100 -0.888 0.000 0.765 31 P CB 1.421 32.206 31.700 -1.526 0.000 0.823 32 A N 3.112 125.568 122.820 -0.607 0.000 2.178 32 A HA 0.290 4.619 4.320 0.014 0.000 0.211 32 A C 0.854 178.178 177.584 -0.434 0.000 1.157 32 A CA 0.926 52.712 52.037 -0.418 0.000 0.780 32 A CB -0.162 18.694 19.000 -0.241 0.000 0.828 32 A HN 0.552 nan 8.150 nan 0.000 0.476 33 V N -4.427 115.083 119.914 -0.674 0.000 3.023 33 V HA 0.742 4.870 4.120 0.014 0.000 0.294 33 V C -1.042 174.620 176.094 -0.721 0.000 1.324 33 V CA -1.337 60.662 62.300 -0.503 0.000 0.979 33 V CB 0.862 32.581 31.823 -0.173 0.000 1.093 33 V HN 0.126 nan 8.190 nan 0.000 0.434 34 F N 0.308 120.162 119.950 -0.160 0.000 2.697 34 F HA 0.880 5.413 4.527 0.010 0.000 0.386 34 F C 0.281 176.091 175.800 0.016 0.000 1.154 34 F CA -0.780 57.105 58.000 -0.193 0.000 1.108 34 F CB 0.829 39.528 39.000 -0.502 0.000 1.429 34 F HN 0.533 nan 8.300 nan 0.000 0.509 35 D N -1.034 119.529 120.400 0.271 0.000 2.654 35 D HA 0.412 5.060 4.640 0.014 0.000 0.255 35 D C 0.943 177.443 176.300 0.334 0.000 1.101 35 D CA -0.036 54.102 54.000 0.231 0.000 1.116 35 D CB 0.755 41.642 40.800 0.144 0.000 1.348 35 D HN 0.607 nan 8.370 nan 0.000 0.609 36 E N -0.222 120.132 120.200 0.258 0.000 2.230 36 E HA 0.126 4.485 4.350 0.014 0.000 0.192 36 E C 1.678 178.420 176.600 0.236 0.000 0.987 36 E CA 1.160 57.727 56.400 0.279 0.000 0.841 36 E CB -0.530 29.258 29.700 0.147 0.000 0.783 36 E HN 0.444 nan 8.360 nan 0.000 0.481 37 A N 1.043 123.957 122.820 0.157 0.000 2.178 37 A HA -0.101 4.228 4.320 0.014 0.000 0.218 37 A C 1.659 179.291 177.584 0.080 0.000 1.157 37 A CA 1.588 53.686 52.037 0.102 0.000 0.689 37 A CB -0.117 18.927 19.000 0.073 0.000 0.787 37 A HN 0.426 nan 8.150 nan 0.000 0.465 38 D N -0.821 119.627 120.400 0.081 0.000 2.290 38 D HA 0.113 4.762 4.640 0.014 0.000 0.224 38 D C 0.131 176.352 176.300 -0.132 0.000 0.967 38 D CA 0.191 54.184 54.000 -0.010 0.000 0.893 38 D CB -0.404 40.405 40.800 0.014 0.000 1.037 38 D HN 0.379 nan 8.370 nan 0.000 0.477 39 F N 2.048 121.985 119.950 -0.022 0.000 2.629 39 F HA 0.093 4.626 4.527 0.009 0.000 0.377 39 F C -1.592 174.183 175.800 -0.041 0.000 1.101 39 F CA -1.050 56.893 58.000 -0.095 0.000 1.301 39 F CB -0.413 38.515 39.000 -0.120 0.000 1.062 39 F HN -0.134 nan 8.300 nan 0.000 0.583 40 P HA 0.447 nan 4.420 nan 0.000 0.277 40 P C -1.285 175.889 177.300 -0.210 0.000 1.240 40 P CA -0.486 62.574 63.100 -0.066 0.000 0.798 40 P CB 1.166 32.780 31.700 -0.144 0.000 0.979 41 A N 0.878 123.521 122.820 -0.296 0.000 2.386 41 A HA 0.773 5.102 4.320 0.014 0.000 0.311 41 A C -0.864 176.675 177.584 -0.075 0.000 1.068 41 A CA -0.629 51.302 52.037 -0.177 0.000 0.743 41 A CB 1.113 19.946 19.000 -0.278 0.000 1.258 41 A HN 0.514 nan 8.150 nan 0.000 0.429 42 V N -0.089 119.828 119.914 0.005 0.000 2.656 42 V HA 0.904 5.033 4.120 0.014 0.000 0.307 42 V C -0.009 176.305 176.094 0.366 0.000 1.051 42 V CA -0.370 62.016 62.300 0.142 0.000 0.893 42 V CB 1.458 33.375 31.823 0.157 0.000 0.999 42 V HN 1.913 nan 8.190 nan 0.000 0.426 43 A N 3.680 126.728 122.820 0.379 0.000 2.422 43 A HA 0.911 5.239 4.320 0.014 0.000 0.302 43 A C -0.657 177.150 177.584 0.373 0.000 1.041 43 A CA -0.116 52.171 52.037 0.416 0.000 0.708 43 A CB 1.885 21.113 19.000 0.379 0.000 1.257 43 A HN 2.303 nan 8.150 nan 0.000 0.414 44 V N 0.806 120.914 119.914 0.324 0.000 2.384 44 V HA 0.911 5.040 4.120 0.014 0.000 0.287 44 V C -0.812 175.437 176.094 0.257 0.000 1.020 44 V CA -0.603 61.813 62.300 0.193 0.000 0.850 44 V CB -0.066 31.826 31.823 0.115 0.000 0.987 44 V HN 1.338 nan 8.190 nan 0.000 0.436 45 Y N 2.896 123.253 120.300 0.096 0.000 2.670 45 Y HA 0.859 5.418 4.550 0.014 0.000 0.334 45 Y C -1.515 174.462 175.900 0.128 0.000 1.185 45 Y CA -1.695 56.444 58.100 0.065 0.000 1.053 45 Y CB 1.549 40.020 38.460 0.018 0.000 1.298 45 Y HN 0.599 nan 8.280 nan 0.000 0.459 46 L N 1.835 123.197 121.223 0.232 0.000 2.322 46 L HA 0.913 5.262 4.340 0.014 0.000 0.269 46 L C -0.460 176.581 176.870 0.284 0.000 1.012 46 L CA -0.827 54.113 54.840 0.167 0.000 0.815 46 L CB 2.510 44.529 42.059 -0.066 0.000 1.295 46 L HN 0.983 nan 8.230 nan 0.000 0.438 47 T N -2.899 111.825 114.554 0.284 0.000 2.923 47 T HA 0.545 4.904 4.350 0.014 0.000 0.311 47 T C 0.323 175.155 174.700 0.221 0.000 1.183 47 T CA -0.164 62.096 62.100 0.266 0.000 1.020 47 T CB 1.702 70.774 68.868 0.341 0.000 1.165 47 T HN 1.048 nan 8.240 nan 0.000 0.482 48 G N 0.879 109.793 108.800 0.190 0.000 2.249 48 G HA2 0.086 4.054 3.960 0.014 0.000 0.273 48 G HA3 0.086 4.054 3.960 0.014 0.000 0.273 48 G C 0.454 175.477 174.900 0.205 0.000 1.036 48 G CA 0.010 45.210 45.100 0.167 0.000 0.824 48 G HN 1.767 nan 8.290 nan 0.000 0.504 49 A N 0.467 123.459 122.820 0.286 0.000 2.655 49 A HA 0.529 4.858 4.320 0.014 0.000 0.297 49 A C 0.850 178.746 177.584 0.521 0.000 1.461 49 A CA 0.755 53.073 52.037 0.469 0.000 1.146 49 A CB -0.078 19.258 19.000 0.561 0.000 1.108 49 A HN 0.958 nan 8.150 nan 0.000 0.550 50 E N 1.973 122.311 120.200 0.231 0.000 2.264 50 E HA 0.526 4.884 4.350 0.014 0.000 0.260 50 E C -1.168 174.925 176.600 -0.844 0.000 0.961 50 E CA -0.827 55.453 56.400 -0.199 0.000 0.834 50 E CB 0.975 30.593 29.700 -0.137 0.000 1.230 50 E HN 0.455 nan 8.360 nan 0.000 0.412 51 Y N 0.642 120.113 120.300 -1.383 0.000 2.352 51 Y HA 0.357 4.915 4.550 0.014 0.000 0.326 51 Y C 0.016 175.503 175.900 -0.689 0.000 1.166 51 Y CA -0.052 57.089 58.100 -1.597 0.000 1.182 51 Y CB 1.747 39.432 38.460 -1.292 0.000 1.216 51 Y HN 0.667 nan 8.280 nan 0.000 0.474 52 T N 0.909 114.754 114.554 -1.182 0.000 3.488 52 T HA 0.334 4.693 4.350 0.014 0.000 0.312 52 T C 0.640 174.853 174.700 -0.812 0.000 0.931 52 T CA -0.044 61.549 62.100 -0.846 0.000 0.982 52 T CB -0.742 67.876 68.868 -0.418 0.000 1.198 52 T HN 0.896 nan 8.240 nan 0.000 0.545 57 D N -0.222 120.171 120.400 -0.012 0.000 2.318 57 D HA 0.622 5.270 4.640 0.014 0.000 0.233 57 D C -0.605 175.724 176.300 0.048 0.000 1.348 57 D CA 0.868 54.884 54.000 0.027 0.000 0.983 57 D CB 1.434 42.253 40.800 0.031 0.000 1.416 57 D HN 1.567 nan 8.370 nan 0.000 0.558 58 S N 1.554 117.303 115.700 0.082 0.000 2.752 58 S HA 0.461 4.940 4.470 0.014 0.000 0.284 58 S C -0.547 174.190 174.600 0.228 0.000 1.189 58 S CA -0.884 57.380 58.200 0.107 0.000 0.835 58 S CB 1.321 64.556 63.200 0.057 0.000 1.192 58 S HN 0.104 nan 8.310 nan 0.000 0.506 59 D N 0.796 121.319 120.400 0.205 0.000 2.368 59 D HA 0.155 4.804 4.640 0.014 0.000 0.218 59 D C 0.547 177.055 176.300 0.347 0.000 1.112 59 D CA 0.070 54.237 54.000 0.279 0.000 0.834 59 D CB 0.093 40.986 40.800 0.156 0.000 0.953 59 D HN 0.557 nan 8.370 nan 0.000 0.505 60 T N -0.083 114.611 114.554 0.233 0.000 2.928 60 T HA 0.138 4.497 4.350 0.014 0.000 0.305 60 T C -0.864 173.920 174.700 0.140 0.000 1.035 60 T CA 0.092 62.275 62.100 0.138 0.000 1.145 60 T CB 0.595 69.476 68.868 0.023 0.000 0.963 60 T HN 0.035 nan 8.240 nan 0.000 0.545 61 W N 2.674 123.813 121.300 -0.268 0.000 2.844 61 W HA 0.520 5.188 4.660 0.015 0.000 0.340 61 W C -0.213 176.045 176.519 -0.435 0.000 1.093 61 W CA -0.739 56.377 57.345 -0.382 0.000 1.212 61 W CB 1.835 30.886 29.460 -0.681 0.000 1.422 61 W HN 0.643 nan 8.180 nan 0.000 0.515 62 Q N 2.056 121.865 119.800 0.014 0.000 2.356 62 Q HA 0.809 5.158 4.340 0.014 0.000 0.270 62 Q C -1.198 174.981 176.000 0.298 0.000 1.058 62 Q CA -0.537 55.349 55.803 0.138 0.000 0.802 62 Q CB 2.073 30.837 28.738 0.044 0.000 1.303 62 Q HN 0.582 nan 8.270 nan 0.000 0.444 63 A N 2.884 125.933 122.820 0.382 0.000 2.569 63 A HA 0.570 4.898 4.320 0.014 0.000 0.290 63 A C -1.677 176.000 177.584 0.157 0.000 1.136 63 A CA -0.707 51.511 52.037 0.303 0.000 0.710 63 A CB 1.940 21.157 19.000 0.362 0.000 1.303 63 A HN 0.790 nan 8.150 nan 0.000 0.413 64 E N 0.628 120.885 120.200 0.096 0.000 2.113 64 E HA 0.503 4.862 4.350 0.014 0.000 0.273 64 E C -1.438 175.083 176.600 -0.131 0.000 0.924 64 E CA -0.537 55.846 56.400 -0.028 0.000 0.764 64 E CB 0.999 30.684 29.700 -0.025 0.000 1.104 64 E HN 0.557 nan 8.360 nan 0.000 0.406 65 L N 5.678 126.797 121.223 -0.173 0.000 2.326 65 L HA 0.322 4.670 4.340 0.014 0.000 0.278 65 L C -1.013 175.608 176.870 -0.414 0.000 1.092 65 L CA -0.039 54.693 54.840 -0.180 0.000 0.810 65 L CB 0.760 42.788 42.059 -0.053 0.000 1.153 65 L HN 0.641 nan 8.230 nan 0.000 0.439 66 H N 6.145 124.996 119.070 -0.366 0.000 2.637 66 H HA 0.515 5.080 4.556 0.014 0.000 0.363 66 H C -0.978 174.094 175.328 -0.428 0.000 1.131 66 H CA -0.563 55.147 56.048 -0.564 0.000 1.183 66 H CB 2.105 31.086 29.762 -1.301 0.000 1.637 66 H HN 0.495 nan 8.280 nan 0.000 0.531 67 I N 2.336 122.807 120.570 -0.164 0.000 2.542 67 I HA 0.132 4.311 4.170 0.014 0.000 0.278 67 I C -0.305 175.752 176.117 -0.100 0.000 1.069 67 I CA -0.126 61.139 61.300 -0.058 0.000 1.100 67 I CB 1.824 39.811 38.000 -0.021 0.000 1.204 67 I HN 0.404 nan 8.210 nan 0.000 0.470 68 E N 4.815 125.008 120.200 -0.011 0.000 2.158 68 E HA 0.441 4.799 4.350 0.014 0.000 0.271 68 E C -1.295 175.173 176.600 -0.219 0.000 0.911 68 E CA -0.591 55.711 56.400 -0.164 0.000 0.767 68 E CB 3.041 32.681 29.700 -0.101 0.000 1.120 68 E HN 0.340 nan 8.360 nan 0.000 0.405 69 V N 6.145 125.819 119.914 -0.400 0.000 2.370 69 V HA 0.425 4.553 4.120 0.014 0.000 0.279 69 V C -1.367 174.379 176.094 -0.581 0.000 1.029 69 V CA -0.296 61.755 62.300 -0.414 0.000 0.870 69 V CB 0.264 31.843 31.823 -0.405 0.000 0.984 69 V HN 0.494 nan 8.190 nan 0.000 0.451 70 F N 6.814 126.532 119.950 -0.386 0.000 2.444 70 F HA 0.619 5.156 4.527 0.015 0.000 0.342 70 F C 0.055 175.762 175.800 -0.156 0.000 1.121 70 F CA -0.631 57.190 58.000 -0.298 0.000 0.997 70 F CB 1.586 40.226 39.000 -0.600 0.000 1.130 70 F HN 0.240 nan 8.300 nan 0.000 0.454 71 L N 5.563 126.861 121.223 0.124 0.000 2.334 71 L HA 0.560 4.909 4.340 0.014 0.000 0.276 71 L C -2.349 174.496 176.870 -0.041 0.000 1.014 71 L CA -2.149 52.737 54.840 0.077 0.000 0.815 71 L CB 2.454 44.490 42.059 -0.038 0.000 1.268 71 L HN 0.322 nan 8.230 nan 0.000 0.428 72 P HA 0.370 nan 4.420 nan 0.000 0.278 72 P C -0.371 176.704 177.300 -0.374 0.000 1.238 72 P CA 0.288 62.835 63.100 -0.921 0.000 0.794 72 P CB 1.862 32.825 31.700 -1.227 0.000 0.955 73 A N 1.532 124.170 122.820 -0.304 0.000 6.338 73 A HA 0.063 4.391 4.320 0.014 0.000 0.226 73 A C 0.599 178.113 177.584 -0.116 0.000 2.343 73 A CA 0.659 52.592 52.037 -0.175 0.000 0.694 73 A CB -2.458 16.458 19.000 -0.140 0.000 0.874 73 A HN 0.717 nan 8.150 nan 0.000 0.351 74 Q N -1.055 118.692 119.800 -0.088 0.000 3.247 74 Q HA 0.537 4.886 4.340 0.014 0.000 0.326 74 Q C 0.643 176.619 176.000 -0.040 0.000 1.402 74 Q CA 0.483 56.247 55.803 -0.065 0.000 0.994 74 Q CB -1.098 27.602 28.738 -0.064 0.000 1.647 74 Q HN 2.426 nan 8.270 nan 0.000 0.523 75 V N -0.533 119.366 119.914 -0.025 0.000 2.614 75 V HA 0.607 4.735 4.120 0.014 0.000 0.291 75 V C -2.004 174.094 176.094 0.007 0.000 1.049 75 V CA -1.941 60.359 62.300 -0.000 0.000 1.038 75 V CB 0.941 32.775 31.823 0.020 0.000 0.980 75 V HN 0.568 nan 8.190 nan 0.000 0.481 76 P HA 0.187 nan 4.420 nan 0.000 0.272 76 P C 0.013 177.322 177.300 0.016 0.000 1.223 76 P CA -0.082 63.014 63.100 -0.005 0.000 0.784 76 P CB 0.893 32.591 31.700 -0.004 0.000 0.923 77 D N 1.695 122.076 120.400 -0.031 0.000 2.133 77 D HA -0.180 4.469 4.640 0.014 0.000 0.195 77 D C 2.381 178.743 176.300 0.104 0.000 0.997 77 D CA 2.385 56.382 54.000 -0.006 0.000 0.840 77 D CB -0.891 39.695 40.800 -0.357 0.000 0.947 77 D HN 0.584 nan 8.370 nan 0.000 0.452 78 S N 0.570 116.299 115.700 0.048 0.000 2.387 78 S HA -0.266 4.213 4.470 0.014 0.000 0.230 78 S C 1.903 176.575 174.600 0.121 0.000 1.035 78 S CA 1.768 60.016 58.200 0.080 0.000 1.014 78 S CB -0.505 62.719 63.200 0.040 0.000 0.836 78 S HN 0.337 nan 8.310 nan 0.000 0.466 79 E N 0.013 120.282 120.200 0.116 0.000 2.152 79 E HA -0.005 4.354 4.350 0.014 0.000 0.192 79 E C 1.841 178.567 176.600 0.211 0.000 0.983 79 E CA 0.427 56.914 56.400 0.145 0.000 0.818 79 E CB -0.099 29.670 29.700 0.116 0.000 0.758 79 E HN 0.705 nan 8.360 nan 0.000 0.467 80 L N 0.786 122.137 121.223 0.215 0.000 2.072 80 L HA -0.155 4.193 4.340 0.014 0.000 0.205 80 L C 2.061 179.126 176.870 0.325 0.000 1.079 80 L CA 0.921 55.912 54.840 0.252 0.000 0.752 80 L CB -0.245 41.961 42.059 0.245 0.000 0.906 80 L HN 0.076 nan 8.230 nan 0.000 0.436 81 D N 0.323 120.926 120.400 0.338 0.000 2.133 81 D HA -0.211 4.438 4.640 0.014 0.000 0.195 81 D C 2.164 178.638 176.300 0.291 0.000 0.997 81 D CA 1.535 55.738 54.000 0.338 0.000 0.840 81 D CB -0.089 40.855 40.800 0.240 0.000 0.947 81 D HN 0.337 nan 8.370 nan 0.000 0.452 82 A N 0.098 123.064 122.820 0.243 0.000 1.851 82 A HA -0.195 4.133 4.320 0.014 0.000 0.216 82 A C 2.265 179.986 177.584 0.228 0.000 1.195 82 A CA 1.643 53.799 52.037 0.198 0.000 0.622 82 A CB -1.423 17.675 19.000 0.164 0.000 0.831 82 A HN 0.386 nan 8.150 nan 0.000 0.444 83 W N -0.485 120.876 121.300 0.102 0.000 2.318 83 W HA -0.256 4.410 4.660 0.010 0.000 0.313 83 W C 2.339 178.909 176.519 0.085 0.000 1.221 83 W CA 2.595 59.990 57.345 0.084 0.000 1.266 83 W CB -0.205 29.297 29.460 0.069 0.000 1.150 83 W HN 0.417 nan 8.180 nan 0.000 0.496 84 M N 1.293 121.161 119.600 0.447 0.000 2.059 84 M HA -0.142 4.346 4.480 0.014 0.000 0.259 84 M C 2.243 178.695 176.300 0.254 0.000 1.072 84 M CA 2.965 58.434 55.300 0.282 0.000 1.117 84 M CB -1.387 31.332 32.600 0.198 0.000 1.320 84 M HN 0.106 nan 8.290 nan 0.000 0.408 85 E N -0.985 119.443 120.200 0.381 0.000 2.401 85 E HA -0.087 4.272 4.350 0.014 0.000 0.199 85 E C 2.038 178.785 176.600 0.245 0.000 1.023 85 E CA 1.452 58.144 56.400 0.486 0.000 0.859 85 E CB -1.033 28.872 29.700 0.341 0.000 0.780 85 E HN 0.675 nan 8.360 nan 0.000 0.523 86 S N -1.267 114.507 115.700 0.124 0.000 2.357 86 S HA 0.147 4.625 4.470 0.014 0.000 0.209 86 S C 2.480 177.049 174.600 -0.052 0.000 1.023 86 S CA 1.410 59.611 58.200 0.001 0.000 0.933 86 S CB -0.057 63.085 63.200 -0.096 0.000 0.897 86 S HN 0.665 nan 8.310 nan 0.000 0.529 87 R N 0.683 121.072 120.500 -0.185 0.000 2.246 87 R HA 0.372 4.721 4.340 0.014 0.000 0.199 87 R C 1.786 178.101 176.300 0.025 0.000 0.984 87 R CA 0.906 56.887 56.100 -0.199 0.000 1.015 87 R CB -0.906 29.009 30.300 -0.640 0.000 0.930 87 R HN 0.490 nan 8.270 nan 0.000 0.475 88 I N -1.339 119.296 120.570 0.109 0.000 3.098 88 I HA 0.114 4.292 4.170 0.014 0.000 0.241 88 I C 1.967 178.159 176.117 0.125 0.000 1.081 88 I CA 0.208 61.583 61.300 0.125 0.000 1.487 88 I CB -1.258 36.790 38.000 0.081 0.000 1.366 88 I HN 0.172 nan 8.210 nan 0.000 0.463 89 Y N 2.713 123.085 120.300 0.119 0.000 1.967 89 Y HA -0.247 4.312 4.550 0.015 0.000 0.260 89 Y C -0.118 175.830 175.900 0.079 0.000 1.181 89 Y CA 2.742 60.909 58.100 0.111 0.000 1.097 89 Y CB -2.662 35.862 38.460 0.107 0.000 0.934 89 Y HN 0.205 nan 8.280 nan 0.000 0.492 90 P HA -0.265 nan 4.420 nan 0.000 0.222 90 P C 1.943 179.301 177.300 0.097 0.000 1.159 90 P CA 2.632 65.808 63.100 0.128 0.000 0.920 90 P CB -0.347 31.403 31.700 0.083 0.000 0.793 91 V N -0.261 119.707 119.914 0.089 0.000 2.287 91 V HA -0.261 3.868 4.120 0.014 0.000 0.248 91 V C 2.784 178.907 176.094 0.049 0.000 1.053 91 V CA 2.150 64.483 62.300 0.055 0.000 1.027 91 V CB -1.152 30.702 31.823 0.050 0.000 0.646 91 V HN 0.030 nan 8.190 nan 0.000 0.447 92 M N 0.687 120.337 119.600 0.083 0.000 2.260 92 M HA -0.162 4.327 4.480 0.014 0.000 0.261 92 M C 2.513 178.825 176.300 0.021 0.000 1.066 92 M CA 2.224 57.556 55.300 0.053 0.000 1.082 92 M CB -1.692 31.004 32.600 0.159 0.000 1.388 92 M HN 0.701 nan 8.290 nan 0.000 0.419 93 S N -0.325 115.412 115.700 0.061 0.000 2.383 93 S HA -0.166 4.312 4.470 0.014 0.000 0.229 93 S C 0.821 175.421 174.600 -0.000 0.000 1.030 93 S CA 1.536 59.758 58.200 0.036 0.000 1.002 93 S CB -0.387 62.841 63.200 0.046 0.000 0.829 93 S HN 0.531 nan 8.310 nan 0.000 0.467 94 D N 0.081 120.478 120.400 -0.005 0.000 2.378 94 D HA 0.418 5.067 4.640 0.014 0.000 0.265 94 D C -0.872 175.411 176.300 -0.028 0.000 1.229 94 D CA -0.502 53.488 54.000 -0.017 0.000 0.914 94 D CB 0.328 41.123 40.800 -0.008 0.000 1.140 94 D HN 0.387 nan 8.370 nan 0.000 0.516 95 I N 4.938 125.480 120.570 -0.045 0.000 2.833 95 I HA 0.246 4.425 4.170 0.014 0.000 0.286 95 I C -1.534 174.552 176.117 -0.052 0.000 1.287 95 I CA -1.721 59.547 61.300 -0.053 0.000 1.046 95 I CB 1.331 39.287 38.000 -0.072 0.000 1.612 95 I HN 0.217 nan 8.210 nan 0.000 0.585 96 P HA -0.268 nan 4.420 nan 0.000 0.216 96 P C 1.566 178.845 177.300 -0.035 0.000 1.153 96 P CA 1.743 64.824 63.100 -0.033 0.000 0.858 96 P CB 0.478 32.163 31.700 -0.025 0.000 0.789 97 A N 0.298 123.095 122.820 -0.038 0.000 1.892 97 A HA -0.206 4.123 4.320 0.014 0.000 0.218 97 A C 2.317 179.875 177.584 -0.044 0.000 1.188 97 A CA 2.120 54.134 52.037 -0.038 0.000 0.631 97 A CB -1.693 17.282 19.000 -0.042 0.000 0.822 97 A HN 0.247 nan 8.150 nan 0.000 0.447 98 L N -0.265 120.925 121.223 -0.056 0.000 2.046 98 L HA -0.094 4.255 4.340 0.014 0.000 0.208 98 L C 2.495 179.330 176.870 -0.058 0.000 1.077 98 L CA 2.753 57.551 54.840 -0.069 0.000 0.747 98 L CB -0.986 41.018 42.059 -0.091 0.000 0.896 98 L HN 0.320 nan 8.230 nan 0.000 0.432 99 S N -0.664 115.004 115.700 -0.052 0.000 2.370 99 S HA -0.222 4.257 4.470 0.014 0.000 0.226 99 S C 1.716 176.305 174.600 -0.017 0.000 1.033 99 S CA 1.540 59.719 58.200 -0.036 0.000 1.011 99 S CB -0.567 62.613 63.200 -0.034 0.000 0.852 99 S HN 0.629 nan 8.310 nan 0.000 0.457 100 D N 0.883 121.273 120.400 -0.018 0.000 2.221 100 D HA -0.058 4.590 4.640 0.014 0.000 0.204 100 D C 1.688 177.990 176.300 0.002 0.000 0.982 100 D CA 0.857 54.853 54.000 -0.007 0.000 0.857 100 D CB -0.168 40.625 40.800 -0.011 0.000 0.934 100 D HN 0.433 nan 8.370 nan 0.000 0.475 101 L N -0.006 121.214 121.223 -0.006 0.000 2.307 101 L HA 0.107 4.456 4.340 0.014 0.000 0.211 101 L C 1.003 177.899 176.870 0.044 0.000 1.099 101 L CA -0.004 54.840 54.840 0.006 0.000 0.816 101 L CB -0.045 41.997 42.059 -0.029 0.000 0.952 101 L HN 0.005 nan 8.230 nan 0.000 0.455 102 I N -4.240 116.354 120.570 0.041 0.000 2.947 102 I HA 0.308 4.487 4.170 0.014 0.000 0.314 102 I C 1.104 177.280 176.117 0.099 0.000 1.028 102 I CA -0.269 61.092 61.300 0.102 0.000 1.077 102 I CB 1.004 39.044 38.000 0.067 0.000 1.274 102 I HN -0.016 nan 8.210 nan 0.000 0.485 103 T N -1.537 113.096 114.554 0.132 0.000 3.054 103 T HA 0.446 4.804 4.350 0.014 0.000 0.255 103 T C 0.370 175.114 174.700 0.073 0.000 1.035 103 T CA 0.444 62.599 62.100 0.092 0.000 0.941 103 T CB -0.822 68.102 68.868 0.094 0.000 1.026 103 T HN 1.227 nan 8.240 nan 0.000 0.533 104 S N -0.119 115.629 115.700 0.080 0.000 2.608 104 S HA 0.600 5.079 4.470 0.014 0.000 0.285 104 S C -1.371 173.264 174.600 0.057 0.000 1.108 104 S CA -1.036 57.199 58.200 0.060 0.000 0.858 104 S CB 1.465 64.702 63.200 0.061 0.000 1.077 104 S HN 0.393 nan 8.310 nan 0.000 0.450 105 M N 2.687 122.307 119.600 0.034 0.000 2.575 105 M HA 0.871 5.360 4.480 0.014 0.000 0.284 105 M C -2.067 174.270 176.300 0.062 0.000 1.253 105 M CA -0.660 54.654 55.300 0.024 0.000 0.861 105 M CB 2.111 34.670 32.600 -0.067 0.000 1.733 105 M HN 1.185 nan 8.290 nan 0.000 0.462 106 V N 1.725 121.722 119.914 0.139 0.000 3.036 106 V HA 0.674 4.803 4.120 0.014 0.000 0.280 106 V C -1.255 175.019 176.094 0.299 0.000 1.497 106 V CA -0.392 62.014 62.300 0.178 0.000 0.982 106 V CB 2.092 33.977 31.823 0.103 0.000 1.171 106 V HN 1.107 nan 8.190 nan 0.000 0.444 107 A N 3.508 126.490 122.820 0.269 0.000 2.511 107 A HA 0.576 4.904 4.320 0.014 0.000 0.242 107 A C 1.122 178.700 177.584 -0.010 0.000 1.069 107 A CA 1.095 53.182 52.037 0.083 0.000 0.763 107 A CB 0.860 19.892 19.000 0.054 0.000 1.001 107 A HN 1.512 nan 8.150 nan 0.000 0.498 108 S N 1.749 117.370 115.700 -0.133 0.000 2.826 108 S HA 0.584 5.062 4.470 0.014 0.000 0.193 108 S C 0.844 175.392 174.600 -0.087 0.000 0.838 108 S CA 0.930 59.077 58.200 -0.089 0.000 0.844 108 S CB -0.074 63.055 63.200 -0.118 0.000 0.816 108 S HN 1.645 nan 8.310 nan 0.000 0.626 109 G N -0.933 107.784 108.800 -0.139 0.000 2.721 109 G HA2 0.571 4.540 3.960 0.014 0.000 0.296 109 G HA3 0.571 4.540 3.960 0.014 0.000 0.296 109 G C -2.273 172.589 174.900 -0.064 0.000 1.383 109 G CA -0.550 44.513 45.100 -0.063 0.000 0.788 109 G HN 0.398 nan 8.290 nan 0.000 0.500 110 Y N 1.045 121.256 120.300 -0.148 0.000 2.317 110 Y HA 0.430 4.989 4.550 0.015 0.000 0.325 110 Y C -1.137 174.615 175.900 -0.247 0.000 1.066 110 Y CA -0.817 57.153 58.100 -0.216 0.000 1.203 110 Y CB 1.489 39.843 38.460 -0.176 0.000 1.127 110 Y HN 0.407 nan 8.280 nan 0.000 0.451 111 D N 4.522 124.825 120.400 -0.162 0.000 2.342 111 D HA 0.239 4.888 4.640 0.014 0.000 0.243 111 D C -1.322 174.848 176.300 -0.216 0.000 1.019 111 D CA -0.350 53.596 54.000 -0.090 0.000 0.864 111 D CB 2.103 42.906 40.800 0.005 0.000 1.315 111 D HN 0.435 nan 8.370 nan 0.000 0.468 112 Y N 0.557 120.925 120.300 0.114 0.000 2.341 112 Y HA 0.456 5.014 4.550 0.014 0.000 0.337 112 Y C 0.859 176.816 175.900 0.095 0.000 1.014 112 Y CA -0.588 57.570 58.100 0.097 0.000 1.111 112 Y CB 1.687 40.210 38.460 0.104 0.000 1.194 112 Y HN -0.039 nan 8.280 nan 0.000 0.462 113 R N 1.300 121.960 120.500 0.266 0.000 2.888 113 R HA 0.978 5.326 4.340 0.014 0.000 0.264 113 R C -0.519 175.957 176.300 0.292 0.000 1.045 113 R CA -1.297 54.973 56.100 0.283 0.000 0.962 113 R CB 1.994 32.510 30.300 0.360 0.000 1.210 113 R HN 0.760 nan 8.270 nan 0.000 0.479 114 R N 0.159 120.674 120.500 0.026 0.000 2.766 114 R HA 0.230 4.578 4.340 0.014 0.000 0.270 114 R C -1.540 174.072 176.300 -1.146 0.000 1.035 114 R CA -0.656 55.128 56.100 -0.526 0.000 0.911 114 R CB 0.231 30.374 30.300 -0.262 0.000 1.243 114 R HN 0.789 nan 8.270 nan 0.000 0.460 115 D N 0.376 119.949 120.400 -1.378 0.000 2.508 115 D HA 0.297 4.946 4.640 0.014 0.000 0.224 115 D C 1.193 177.230 176.300 -0.440 0.000 1.171 115 D CA 0.969 54.358 54.000 -1.018 0.000 1.006 115 D CB 0.271 40.499 40.800 -0.952 0.000 1.073 115 D HN 0.700 nan 8.370 nan 0.000 0.513 116 D N 2.276 122.511 120.400 -0.276 0.000 2.315 116 D HA -0.182 4.467 4.640 0.014 0.000 0.211 116 D C 1.296 177.532 176.300 -0.107 0.000 0.977 116 D CA 1.971 55.885 54.000 -0.142 0.000 0.894 116 D CB -0.609 40.151 40.800 -0.066 0.000 0.910 116 D HN 0.673 nan 8.370 nan 0.000 0.490 117 D N -0.678 119.655 120.400 -0.111 0.000 2.306 117 D HA 0.517 5.166 4.640 0.014 0.000 0.239 117 D C 2.320 178.571 176.300 -0.081 0.000 1.105 117 D CA 1.526 55.483 54.000 -0.071 0.000 0.950 117 D CB -0.671 40.104 40.800 -0.041 0.000 1.036 117 D HN 0.738 nan 8.370 nan 0.000 0.428 118 A N -1.750 121.016 122.820 -0.089 0.000 2.267 118 A HA 0.528 4.857 4.320 0.014 0.000 0.213 118 A C 2.100 179.614 177.584 -0.116 0.000 1.192 118 A CA 1.406 53.394 52.037 -0.081 0.000 0.851 118 A CB -0.006 18.963 19.000 -0.052 0.000 0.881 118 A HN 1.822 nan 8.150 nan 0.000 0.494 119 G N -2.374 106.316 108.800 -0.184 0.000 2.171 119 G HA2 -0.067 3.902 3.960 0.014 0.000 0.238 119 G HA3 -0.067 3.902 3.960 0.014 0.000 0.238 119 G C 0.974 175.741 174.900 -0.223 0.000 1.039 119 G CA 0.723 45.690 45.100 -0.222 0.000 0.759 119 G HN 1.374 nan 8.290 nan 0.000 0.501 120 L N 0.624 121.710 121.223 -0.229 0.000 1.899 120 L HA 0.433 4.781 4.340 0.014 0.000 0.223 120 L C 2.294 179.055 176.870 -0.183 0.000 1.088 120 L CA 2.118 56.875 54.840 -0.138 0.000 0.788 120 L CB -1.550 40.530 42.059 0.035 0.000 0.889 120 L HN 1.122 nan 8.230 nan 0.000 0.431 121 W N -1.070 120.192 121.300 -0.064 0.000 2.030 121 W HA 0.612 5.280 4.660 0.013 0.000 0.412 121 W C -0.019 176.497 176.519 -0.004 0.000 1.715 121 W CA 0.092 57.374 57.345 -0.106 0.000 1.895 121 W CB 0.637 30.181 29.460 0.140 0.000 1.381 121 W HN 0.541 nan 8.180 nan 0.000 0.717 122 S N 0.296 116.306 115.700 0.517 0.000 2.556 122 S HA 0.609 5.088 4.470 0.014 0.000 0.271 122 S C -1.009 173.877 174.600 0.477 0.000 1.135 122 S CA -0.229 58.181 58.200 0.349 0.000 0.858 122 S CB 1.417 64.683 63.200 0.109 0.000 1.114 122 S HN 0.887 nan 8.310 nan 0.000 0.468 123 S N 1.834 117.733 115.700 0.332 0.000 2.625 123 S HA 0.879 5.358 4.470 0.014 0.000 0.271 123 S C -1.288 173.283 174.600 -0.048 0.000 1.161 123 S CA -0.407 57.768 58.200 -0.041 0.000 0.820 123 S CB 1.189 64.048 63.200 -0.568 0.000 1.137 123 S HN 1.727 nan 8.310 nan 0.000 0.470 124 A N 1.082 123.743 122.820 -0.266 0.000 2.353 124 A HA 0.698 5.027 4.320 0.014 0.000 0.299 124 A C -1.538 175.754 177.584 -0.487 0.000 1.089 124 A CA -0.445 51.396 52.037 -0.327 0.000 0.736 124 A CB 1.266 20.134 19.000 -0.221 0.000 1.195 124 A HN 0.763 nan 8.150 nan 0.000 0.447 125 D N 2.356 122.461 120.400 -0.492 0.000 2.349 125 D HA 0.470 5.119 4.640 0.014 0.000 0.232 125 D C -1.057 174.919 176.300 -0.541 0.000 1.071 125 D CA -0.077 53.689 54.000 -0.390 0.000 0.832 125 D CB 1.223 41.936 40.800 -0.146 0.000 1.086 125 D HN 0.356 nan 8.370 nan 0.000 0.504 126 L N 4.099 124.996 121.223 -0.543 0.000 2.275 126 L HA 0.604 4.953 4.340 0.014 0.000 0.288 126 L C -0.237 176.359 176.870 -0.455 0.000 1.046 126 L CA -0.058 54.431 54.840 -0.584 0.000 0.805 126 L CB 1.285 42.997 42.059 -0.578 0.000 1.193 126 L HN 0.486 nan 8.230 nan 0.000 0.426 127 T N 1.253 115.498 114.554 -0.515 0.000 2.907 127 T HA 0.690 5.048 4.350 0.014 0.000 0.292 127 T C -0.899 173.465 174.700 -0.560 0.000 1.043 127 T CA -0.591 61.201 62.100 -0.513 0.000 1.003 127 T CB 1.245 69.818 68.868 -0.493 0.000 1.084 127 T HN 0.392 nan 8.240 nan 0.000 0.483 128 Y N -0.076 120.094 120.300 -0.216 0.000 2.524 128 Y HA 0.587 5.145 4.550 0.014 0.000 0.347 128 Y C -0.435 175.402 175.900 -0.105 0.000 1.005 128 Y CA -1.301 56.729 58.100 -0.116 0.000 1.025 128 Y CB 2.386 40.795 38.460 -0.084 0.000 1.275 128 Y HN 0.586 nan 8.280 nan 0.000 0.460 129 V N 5.053 125.041 119.914 0.122 0.000 2.439 129 V HA 0.507 4.636 4.120 0.014 0.000 0.282 129 V C -0.051 176.107 176.094 0.108 0.000 1.039 129 V CA -0.541 61.809 62.300 0.082 0.000 0.913 129 V CB 0.824 32.684 31.823 0.062 0.000 0.983 129 V HN 0.615 nan 8.190 nan 0.000 0.460 130 I N 2.050 122.696 120.570 0.127 0.000 3.042 130 I HA 0.971 5.149 4.170 0.014 0.000 0.310 130 I C -0.274 176.006 176.117 0.272 0.000 1.117 130 I CA -0.575 60.820 61.300 0.158 0.000 1.003 130 I CB 2.804 40.867 38.000 0.105 0.000 1.228 130 I HN 0.619 nan 8.210 nan 0.000 0.443 131 T N 0.628 115.359 114.554 0.294 0.000 2.900 131 T HA 0.820 5.178 4.350 0.014 0.000 0.295 131 T C -0.933 174.020 174.700 0.422 0.000 1.044 131 T CA -0.607 61.670 62.100 0.295 0.000 0.995 131 T CB 1.759 70.705 68.868 0.130 0.000 1.072 131 T HN 1.032 nan 8.240 nan 0.000 0.473 132 Y N -1.403 118.994 120.300 0.161 0.000 2.818 132 Y HA 0.738 5.297 4.550 0.015 0.000 0.341 132 Y C -1.477 174.535 175.900 0.186 0.000 1.283 132 Y CA -1.440 56.743 58.100 0.139 0.000 1.075 132 Y CB 0.780 39.308 38.460 0.115 0.000 1.370 132 Y HN 0.690 nan 8.280 nan 0.000 0.448 133 E N 1.852 122.175 120.200 0.204 0.000 2.227 133 E HA 0.426 4.785 4.350 0.014 0.000 0.268 133 E C -0.666 176.000 176.600 0.110 0.000 0.907 133 E CA -1.318 55.148 56.400 0.111 0.000 0.786 133 E CB 2.042 31.803 29.700 0.101 0.000 1.191 133 E HN 0.418 nan 8.360 nan 0.000 0.411 134 M N 0.000 119.569 119.600 -0.051 0.000 2.572 134 M HA 0.000 4.489 4.480 0.014 0.000 0.227 134 M CA 0.000 55.218 55.300 -0.136 0.000 0.988 134 M CB 0.000 32.373 32.600 -0.378 0.000 1.302 134 M HN 0.000 nan 8.290 nan 0.000 0.411