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 2x1z_1_M DATA FIRST_RESID 0 DATA SEQUENCE ADEIGDAAKK LGDASYAFAK EVDWNNGIFL QAPGKLQPLE ALKAIDKMIV DATA SEQUENCE MGAAADPKLL KAAAEAHHKA IGSVSGPNGV TSRADWDSVN AALGRVIASV DATA SEQUENCE PENMVMDVYD SVSKITDPKV PAYMKSLVNG ADAEKAYEGF LAFKDVVKKS DATA SEQUENCE Q 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.579 177.584 -0.008 0.000 1.274 0 A CA 0.000 52.034 52.037 -0.006 0.000 0.836 0 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 1 D N -0.423 119.972 120.400 -0.008 0.000 2.692 1 D HA 0.438 5.077 4.640 -0.001 0.000 0.303 1 D C 0.150 176.439 176.300 -0.018 0.000 1.278 1 D CA -0.403 53.588 54.000 -0.016 0.000 0.852 1 D CB 0.210 40.998 40.800 -0.020 0.000 1.375 1 D HN 0.144 nan 8.370 nan 0.000 0.453 2 E N -0.099 120.081 120.200 -0.034 0.000 2.152 2 E HA 0.050 4.400 4.350 -0.001 0.000 0.192 2 E C 1.904 178.475 176.600 -0.049 0.000 0.983 2 E CA 0.551 56.926 56.400 -0.042 0.000 0.818 2 E CB -0.114 29.549 29.700 -0.061 0.000 0.758 2 E HN 0.527 nan 8.360 nan 0.000 0.467 3 I N 0.665 121.197 120.570 -0.064 0.000 2.226 3 I HA -0.199 3.970 4.170 -0.001 0.000 0.245 3 I C 2.431 178.592 176.117 0.073 0.000 1.100 3 I CA 1.274 62.536 61.300 -0.062 0.000 1.374 3 I CB -0.516 37.430 38.000 -0.090 0.000 1.057 3 I HN 0.117 nan 8.210 nan 0.000 0.413 4 G N 0.515 109.342 108.800 0.046 0.000 2.446 4 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.217 4 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.217 4 G C 1.250 176.184 174.900 0.057 0.000 1.168 4 G CA 1.166 46.298 45.100 0.053 0.000 0.771 4 G HN 0.283 nan 8.290 nan 0.000 0.551 5 D N 0.862 121.284 120.400 0.037 0.000 2.117 5 D HA -0.021 4.618 4.640 -0.001 0.000 0.197 5 D C 2.811 179.150 176.300 0.066 0.000 0.987 5 D CA 1.253 55.274 54.000 0.035 0.000 0.829 5 D CB -0.484 40.324 40.800 0.013 0.000 0.961 5 D HN 0.310 nan 8.370 nan 0.000 0.460 6 A N 0.800 123.676 122.820 0.092 0.000 1.933 6 A HA -0.018 4.301 4.320 -0.001 0.000 0.218 6 A C 2.279 180.053 177.584 0.317 0.000 1.175 6 A CA 2.027 54.170 52.037 0.177 0.000 0.628 6 A CB -0.646 18.406 19.000 0.086 0.000 0.814 6 A HN 0.229 nan 8.150 nan 0.000 0.444 7 A N -0.321 122.686 122.820 0.312 0.000 1.969 7 A HA -0.138 4.181 4.320 -0.001 0.000 0.218 7 A C 2.104 179.698 177.584 0.016 0.000 1.169 7 A CA 1.885 53.971 52.037 0.081 0.000 0.635 7 A CB -0.394 18.637 19.000 0.053 0.000 0.810 7 A HN 0.554 nan 8.150 nan 0.000 0.445 8 K N 0.031 120.461 120.400 0.050 0.000 2.057 8 K HA -0.135 4.185 4.320 -0.001 0.000 0.206 8 K C 1.926 178.559 176.600 0.055 0.000 1.050 8 K CA 1.578 57.887 56.287 0.037 0.000 0.935 8 K CB -0.152 32.365 32.500 0.029 0.000 0.715 8 K HN 0.447 nan 8.250 nan 0.000 0.439 9 K N 0.508 120.949 120.400 0.068 0.000 2.097 9 K HA -0.146 4.173 4.320 -0.001 0.000 0.205 9 K C 2.069 178.719 176.600 0.085 0.000 1.050 9 K CA 1.009 57.339 56.287 0.072 0.000 0.938 9 K CB -0.167 32.375 32.500 0.071 0.000 0.718 9 K HN 0.102 nan 8.250 nan 0.000 0.442 10 L N 0.941 122.211 121.223 0.078 0.000 2.083 10 L HA -0.055 4.284 4.340 -0.001 0.000 0.209 10 L C 2.046 179.001 176.870 0.143 0.000 1.083 10 L CA 1.925 56.796 54.840 0.053 0.000 0.752 10 L CB -0.904 41.058 42.059 -0.162 0.000 0.899 10 L HN 0.157 nan 8.230 nan 0.000 0.433 11 G N -1.181 107.709 108.800 0.150 0.000 2.408 11 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.217 11 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.217 11 G C 1.229 176.267 174.900 0.230 0.000 1.150 11 G CA 0.746 46.022 45.100 0.294 0.000 0.776 11 G HN 0.429 nan 8.290 nan 0.000 0.542 12 D N 1.113 121.598 120.400 0.141 0.000 2.149 12 D HA -0.061 4.579 4.640 -0.001 0.000 0.198 12 D C 2.685 179.064 176.300 0.132 0.000 0.990 12 D CA 1.314 55.384 54.000 0.117 0.000 0.839 12 D CB -0.299 40.549 40.800 0.079 0.000 0.948 12 D HN 0.351 nan 8.370 nan 0.000 0.460 13 A N 0.190 123.095 122.820 0.142 0.000 2.021 13 A HA -0.002 4.317 4.320 -0.001 0.000 0.216 13 A C 2.081 179.768 177.584 0.171 0.000 1.163 13 A CA 1.483 53.598 52.037 0.131 0.000 0.676 13 A CB 0.046 19.113 19.000 0.111 0.000 0.818 13 A HN 0.272 nan 8.150 nan 0.000 0.453 14 S N -3.243 112.612 115.700 0.259 0.000 2.632 14 S HA 0.108 4.577 4.470 -0.001 0.000 0.237 14 S C 1.388 176.157 174.600 0.281 0.000 1.037 14 S CA 0.166 58.570 58.200 0.341 0.000 1.009 14 S CB -0.572 62.938 63.200 0.515 0.000 0.974 14 S HN 0.401 nan 8.310 nan 0.000 0.544 15 Y N 2.859 123.168 120.300 0.014 0.000 2.373 15 Y HA 0.313 4.863 4.550 -0.001 0.000 0.293 15 Y C 2.409 178.187 175.900 -0.203 0.000 1.129 15 Y CA 0.463 58.374 58.100 -0.315 0.000 1.226 15 Y CB -0.642 37.687 38.460 -0.220 0.000 1.000 15 Y HN 0.387 nan 8.280 nan 0.000 0.549 16 A N -0.033 122.753 122.820 -0.057 0.000 1.902 16 A HA -0.236 4.083 4.320 -0.001 0.000 0.217 16 A C 2.162 179.674 177.584 -0.119 0.000 1.181 16 A CA 1.687 53.660 52.037 -0.107 0.000 0.623 16 A CB -1.520 17.485 19.000 0.009 0.000 0.818 16 A HN 0.615 nan 8.150 nan 0.000 0.443 17 F N 1.115 120.970 119.950 -0.159 0.000 2.102 17 F HA -0.057 4.469 4.527 -0.002 0.000 0.298 17 F C 2.425 178.096 175.800 -0.215 0.000 1.105 17 F CA 1.353 59.274 58.000 -0.133 0.000 1.239 17 F CB -0.471 38.514 39.000 -0.026 0.000 0.991 17 F HN 0.232 nan 8.300 nan 0.000 0.474 18 A N 0.516 123.064 122.820 -0.453 0.000 1.933 18 A HA -0.192 4.127 4.320 -0.001 0.000 0.218 18 A C 2.222 179.537 177.584 -0.448 0.000 1.175 18 A CA 1.718 53.379 52.037 -0.625 0.000 0.628 18 A CB -0.719 17.429 19.000 -1.421 0.000 0.814 18 A HN 0.496 nan 8.150 nan 0.000 0.444 19 K N -0.410 119.617 120.400 -0.623 0.000 2.283 19 K HA -0.123 4.196 4.320 -0.001 0.000 0.202 19 K C 1.553 177.978 176.600 -0.291 0.000 1.048 19 K CA 1.435 57.456 56.287 -0.444 0.000 0.948 19 K CB -0.079 32.130 32.500 -0.486 0.000 0.742 19 K HN 0.642 nan 8.250 nan 0.000 0.458 20 E N 0.373 120.364 120.200 -0.348 0.000 2.318 20 E HA 0.001 4.351 4.350 -0.001 0.000 0.193 20 E C 0.032 176.391 176.600 -0.402 0.000 0.998 20 E CA -0.032 56.184 56.400 -0.306 0.000 0.859 20 E CB 0.483 30.034 29.700 -0.247 0.000 0.812 20 E HN -0.067 nan 8.360 nan 0.000 0.492 21 V N 2.479 122.016 119.914 -0.629 0.000 2.715 21 V HA -0.027 4.092 4.120 -0.001 0.000 0.299 21 V C 0.108 175.786 176.094 -0.694 0.000 1.054 21 V CA -0.141 61.653 62.300 -0.843 0.000 1.077 21 V CB 0.984 31.883 31.823 -1.540 0.000 0.972 21 V HN 0.083 nan 8.190 nan 0.000 0.484 22 D N 3.527 123.660 120.400 -0.446 0.000 2.468 22 D HA 0.146 4.786 4.640 -0.001 0.000 0.218 22 D C 0.452 176.704 176.300 -0.081 0.000 1.155 22 D CA -0.356 53.522 54.000 -0.203 0.000 0.924 22 D CB 0.337 41.073 40.800 -0.107 0.000 1.029 22 D HN 0.521 nan 8.370 nan 0.000 0.515 23 W N 2.202 123.544 121.300 0.070 0.000 2.611 23 W HA 0.021 4.682 4.660 0.000 0.000 0.251 23 W C 1.432 178.067 176.519 0.194 0.000 1.265 23 W CA -0.252 57.153 57.345 0.099 0.000 1.295 23 W CB 0.004 29.455 29.460 -0.015 0.000 1.129 23 W HN 0.354 nan 8.180 nan 0.000 0.630 24 N N 0.504 119.387 118.700 0.305 0.000 2.398 24 N HA -0.059 4.681 4.740 -0.001 0.000 0.188 24 N C 0.176 175.775 175.510 0.148 0.000 1.122 24 N CA 0.340 53.514 53.050 0.208 0.000 0.866 24 N CB -0.357 38.208 38.487 0.130 0.000 0.970 24 N HN 0.072 nan 8.380 nan 0.000 0.462 25 N N 0.895 119.679 118.700 0.141 0.000 2.483 25 N HA 0.012 4.752 4.740 -0.001 0.000 0.264 25 N C 1.202 176.655 175.510 -0.096 0.000 1.197 25 N CA 0.186 53.195 53.050 -0.069 0.000 0.927 25 N CB 0.990 39.306 38.487 -0.286 0.000 1.065 25 N HN 0.107 nan 8.380 nan 0.000 0.461 26 G N 3.543 112.289 108.800 -0.089 0.000 2.679 26 G HA2 -0.139 3.821 3.960 -0.001 0.000 0.212 26 G HA3 -0.139 3.821 3.960 -0.001 0.000 0.212 26 G C 1.478 176.307 174.900 -0.117 0.000 1.137 26 G CA -0.041 45.033 45.100 -0.043 0.000 0.787 26 G HN 0.754 nan 8.290 nan 0.000 0.534 27 I N -0.191 120.196 120.570 -0.305 0.000 2.423 27 I HA -0.176 3.994 4.170 -0.001 0.000 0.254 27 I C 1.796 177.770 176.117 -0.237 0.000 1.151 27 I CA 1.027 62.136 61.300 -0.319 0.000 1.421 27 I CB 0.014 37.765 38.000 -0.416 0.000 1.079 27 I HN 0.190 nan 8.210 nan 0.000 0.431 28 F N -0.581 119.394 119.950 0.042 0.000 2.604 28 F HA -0.107 4.420 4.527 0.000 0.000 0.298 28 F C 1.867 177.699 175.800 0.053 0.000 1.131 28 F CA 0.340 58.372 58.000 0.053 0.000 1.457 28 F CB -0.675 38.368 39.000 0.073 0.000 1.095 28 F HN 0.099 nan 8.300 nan 0.000 0.574 29 L N -0.227 121.098 121.223 0.170 0.000 2.217 29 L HA -0.000 4.339 4.340 -0.001 0.000 0.211 29 L C 1.180 178.095 176.870 0.073 0.000 1.107 29 L CA 1.213 56.120 54.840 0.111 0.000 0.783 29 L CB -0.740 41.366 42.059 0.080 0.000 0.919 29 L HN -0.027 nan 8.230 nan 0.000 0.442 30 Q N 0.547 120.377 119.800 0.050 0.000 2.340 30 Q HA 0.361 4.700 4.340 -0.001 0.000 0.249 30 Q C 0.228 176.255 176.000 0.044 0.000 0.957 30 Q CA 0.231 56.051 55.803 0.029 0.000 0.882 30 Q CB 0.557 29.294 28.738 -0.002 0.000 1.235 30 Q HN 0.298 nan 8.270 nan 0.000 0.439 31 A N 4.057 126.895 122.820 0.030 0.000 2.531 31 A HA 0.181 4.500 4.320 -0.001 0.000 0.236 31 A C -1.706 175.898 177.584 0.032 0.000 1.062 31 A CA -0.798 51.258 52.037 0.031 0.000 0.760 31 A CB -0.398 18.612 19.000 0.017 0.000 0.995 31 A HN 0.485 nan 8.150 nan 0.000 0.501 32 P HA 0.315 nan 4.420 nan 0.000 0.226 32 P C 0.588 177.899 177.300 0.019 0.000 1.783 32 P CA 1.253 64.380 63.100 0.044 0.000 0.980 32 P CB -0.370 31.364 31.700 0.057 0.000 1.967 33 G N 0.964 109.766 108.800 0.003 0.000 2.250 33 G HA2 -0.114 3.845 3.960 -0.001 0.000 0.189 33 G HA3 -0.114 3.845 3.960 -0.001 0.000 0.189 33 G C -1.348 173.544 174.900 -0.013 0.000 1.298 33 G CA -0.764 44.330 45.100 -0.011 0.000 1.246 33 G HN 0.450 nan 8.290 nan 0.000 0.513 34 K N 0.769 121.161 120.400 -0.012 0.000 2.258 34 K HA 0.579 4.899 4.320 -0.001 0.000 0.284 34 K C 0.223 176.820 176.600 -0.005 0.000 1.051 34 K CA -0.623 55.657 56.287 -0.011 0.000 0.923 34 K CB 0.927 33.420 32.500 -0.012 0.000 1.046 34 K HN 0.547 nan 8.250 nan 0.000 0.474 35 L N 4.952 126.174 121.223 -0.003 0.000 2.477 35 L HA 0.028 4.367 4.340 -0.001 0.000 0.272 35 L C -0.638 176.233 176.870 0.001 0.000 1.157 35 L CA 0.475 55.316 54.840 0.002 0.000 0.889 35 L CB 0.230 42.291 42.059 0.003 0.000 1.158 35 L HN 0.734 nan 8.230 nan 0.000 0.473 36 Q N 6.332 126.134 119.800 0.002 0.000 2.932 36 Q HA 0.232 4.571 4.340 -0.001 0.000 0.248 36 Q C -1.917 174.085 176.000 0.003 0.000 0.982 36 Q CA -1.604 54.200 55.803 0.001 0.000 0.730 36 Q CB 1.425 30.162 28.738 -0.001 0.000 1.249 36 Q HN 0.483 nan 8.270 nan 0.000 0.476 37 P HA -0.215 nan 4.420 nan 0.000 0.216 37 P C 1.115 178.418 177.300 0.006 0.000 1.153 37 P CA 0.991 64.095 63.100 0.006 0.000 0.858 37 P CB 0.300 32.004 31.700 0.006 0.000 0.789 38 L N -0.427 120.799 121.223 0.004 0.000 2.017 38 L HA -0.166 4.174 4.340 -0.001 0.000 0.208 38 L C 2.220 179.093 176.870 0.005 0.000 1.073 38 L CA 2.098 56.940 54.840 0.004 0.000 0.745 38 L CB -1.937 40.123 42.059 0.003 0.000 0.894 38 L HN 0.037 nan 8.230 nan 0.000 0.432 39 E N -0.107 120.095 120.200 0.003 0.000 2.107 39 E HA -0.073 4.277 4.350 -0.001 0.000 0.191 39 E C 2.312 178.915 176.600 0.005 0.000 0.982 39 E CA 1.217 57.619 56.400 0.003 0.000 0.809 39 E CB -0.232 29.468 29.700 -0.001 0.000 0.756 39 E HN 0.426 nan 8.360 nan 0.000 0.459 40 A N 0.588 123.412 122.820 0.007 0.000 1.902 40 A HA -0.145 4.175 4.320 -0.001 0.000 0.217 40 A C 2.115 179.706 177.584 0.012 0.000 1.181 40 A CA 1.071 53.114 52.037 0.010 0.000 0.623 40 A CB -0.609 18.398 19.000 0.013 0.000 0.818 40 A HN 0.271 nan 8.150 nan 0.000 0.443 41 L N -0.145 121.085 121.223 0.011 0.000 2.127 41 L HA -0.147 4.192 4.340 -0.001 0.000 0.211 41 L C 2.182 179.059 176.870 0.012 0.000 1.089 41 L CA 2.087 56.934 54.840 0.011 0.000 0.757 41 L CB -0.403 41.662 42.059 0.010 0.000 0.899 41 L HN 0.342 nan 8.230 nan 0.000 0.434 42 K N -0.995 119.411 120.400 0.011 0.000 2.148 42 K HA -0.064 4.256 4.320 -0.001 0.000 0.204 42 K C 2.073 178.682 176.600 0.015 0.000 1.050 42 K CA 1.089 57.383 56.287 0.012 0.000 0.942 42 K CB -0.273 32.233 32.500 0.009 0.000 0.724 42 K HN 0.459 nan 8.250 nan 0.000 0.446 43 A N 1.400 124.229 122.820 0.015 0.000 1.898 43 A HA -0.136 4.184 4.320 -0.001 0.000 0.216 43 A C 1.979 179.577 177.584 0.024 0.000 1.181 43 A CA 1.160 53.209 52.037 0.020 0.000 0.620 43 A CB -0.319 18.691 19.000 0.017 0.000 0.819 43 A HN 0.080 nan 8.150 nan 0.000 0.442 44 I N 0.467 121.049 120.570 0.021 0.000 2.394 44 I HA -0.151 4.018 4.170 -0.001 0.000 0.251 44 I C 2.035 178.164 176.117 0.020 0.000 1.136 44 I CA 1.593 62.906 61.300 0.021 0.000 1.425 44 I CB -1.351 36.660 38.000 0.018 0.000 1.079 44 I HN 0.351 nan 8.210 nan 0.000 0.425 45 D N 1.134 121.545 120.400 0.018 0.000 2.123 45 D HA -0.201 4.438 4.640 -0.001 0.000 0.196 45 D C 2.067 178.379 176.300 0.020 0.000 0.992 45 D CA 1.316 55.326 54.000 0.017 0.000 0.833 45 D CB 0.195 41.004 40.800 0.015 0.000 0.954 45 D HN -0.007 nan 8.370 nan 0.000 0.455 46 K N -0.099 120.316 120.400 0.025 0.000 2.063 46 K HA -0.102 4.218 4.320 -0.001 0.000 0.208 46 K C 2.299 178.919 176.600 0.033 0.000 1.048 46 K CA 0.820 57.125 56.287 0.031 0.000 0.928 46 K CB -0.535 31.988 32.500 0.038 0.000 0.713 46 K HN 0.383 nan 8.250 nan 0.000 0.442 47 M N 0.117 119.737 119.600 0.033 0.000 2.067 47 M HA -0.137 4.342 4.480 -0.001 0.000 0.260 47 M C 2.312 178.627 176.300 0.025 0.000 1.069 47 M CA 1.582 56.901 55.300 0.033 0.000 1.117 47 M CB -0.496 32.123 32.600 0.031 0.000 1.334 47 M HN -0.006 nan 8.290 nan 0.000 0.407 48 I N -0.344 120.238 120.570 0.020 0.000 2.208 48 I HA -0.274 3.896 4.170 -0.001 0.000 0.245 48 I C 2.348 178.474 176.117 0.015 0.000 1.097 48 I CA 1.091 62.400 61.300 0.015 0.000 1.363 48 I CB -0.414 37.594 38.000 0.013 0.000 1.051 48 I HN 0.088 nan 8.210 nan 0.000 0.413 49 V N 0.382 120.306 119.914 0.017 0.000 2.343 49 V HA -0.343 3.777 4.120 -0.001 0.000 0.247 49 V C 2.392 178.496 176.094 0.018 0.000 1.051 49 V CA 2.176 64.486 62.300 0.017 0.000 1.036 49 V CB -0.428 31.406 31.823 0.018 0.000 0.654 49 V HN 0.477 nan 8.190 nan 0.000 0.451 50 M N 0.182 119.795 119.600 0.023 0.000 2.132 50 M HA -0.067 4.413 4.480 -0.001 0.000 0.263 50 M C 2.030 178.342 176.300 0.020 0.000 1.065 50 M CA 2.188 57.502 55.300 0.024 0.000 1.122 50 M CB -0.535 32.085 32.600 0.033 0.000 1.365 50 M HN 0.369 nan 8.290 nan 0.000 0.411 51 G N -0.414 108.396 108.800 0.018 0.000 2.418 51 G HA2 -0.168 3.791 3.960 -0.001 0.000 0.217 51 G HA3 -0.168 3.791 3.960 -0.001 0.000 0.217 51 G C 1.469 176.375 174.900 0.010 0.000 1.158 51 G CA 0.844 45.952 45.100 0.013 0.000 0.771 51 G HN 0.623 nan 8.290 nan 0.000 0.545 52 A N 0.754 123.580 122.820 0.010 0.000 2.015 52 A HA 0.401 4.720 4.320 -0.001 0.000 0.219 52 A C 2.616 180.205 177.584 0.008 0.000 1.163 52 A CA 1.941 53.983 52.037 0.008 0.000 0.646 52 A CB -0.377 18.627 19.000 0.008 0.000 0.806 52 A HN 0.706 nan 8.150 nan 0.000 0.448 53 A N -0.637 122.189 122.820 0.010 0.000 2.132 53 A HA 0.594 4.914 4.320 -0.001 0.000 0.213 53 A C 1.425 179.014 177.584 0.008 0.000 1.154 53 A CA 0.754 52.797 52.037 0.009 0.000 0.753 53 A CB -0.629 18.377 19.000 0.010 0.000 0.826 53 A HN 0.871 nan 8.150 nan 0.000 0.469 54 A N 0.303 123.129 122.820 0.010 0.000 2.366 54 A HA 0.365 4.685 4.320 -0.001 0.000 0.249 54 A C 0.055 177.643 177.584 0.007 0.000 1.084 54 A CA -0.273 51.770 52.037 0.010 0.000 0.794 54 A CB 0.044 19.052 19.000 0.014 0.000 1.034 54 A HN 0.361 nan 8.150 nan 0.000 0.491 55 D N 1.310 121.713 120.400 0.006 0.000 2.401 55 D HA 0.114 4.754 4.640 -0.001 0.000 0.254 55 D C -1.584 174.719 176.300 0.006 0.000 1.192 55 D CA -1.212 52.791 54.000 0.004 0.000 0.885 55 D CB 1.036 41.837 40.800 0.002 0.000 1.147 55 D HN 0.114 nan 8.370 nan 0.000 0.478 56 P HA -0.118 nan 4.420 nan 0.000 0.219 56 P C 1.290 178.594 177.300 0.006 0.000 1.150 56 P CA 0.725 63.828 63.100 0.005 0.000 0.814 56 P CB 0.219 31.921 31.700 0.003 0.000 0.787 57 K N 0.430 120.833 120.400 0.005 0.000 2.097 57 K HA -0.094 4.225 4.320 -0.001 0.000 0.206 57 K C 1.872 178.478 176.600 0.010 0.000 1.049 57 K CA 1.266 57.557 56.287 0.006 0.000 0.933 57 K CB -0.712 31.791 32.500 0.004 0.000 0.717 57 K HN 0.179 nan 8.250 nan 0.000 0.442 58 L N 0.783 122.013 121.223 0.011 0.000 2.156 58 L HA -0.111 4.229 4.340 -0.001 0.000 0.208 58 L C 2.525 179.409 176.870 0.023 0.000 1.095 58 L CA 0.507 55.357 54.840 0.016 0.000 0.770 58 L CB -0.359 41.709 42.059 0.014 0.000 0.914 58 L HN 0.103 nan 8.230 nan 0.000 0.439 59 L N 0.173 121.407 121.223 0.019 0.000 2.046 59 L HA -0.248 4.091 4.340 -0.001 0.000 0.208 59 L C 2.767 179.651 176.870 0.023 0.000 1.077 59 L CA 1.467 56.319 54.840 0.021 0.000 0.747 59 L CB -0.512 41.554 42.059 0.012 0.000 0.896 59 L HN 0.278 nan 8.230 nan 0.000 0.432 60 K N 0.398 120.808 120.400 0.018 0.000 2.063 60 K HA -0.211 4.108 4.320 -0.001 0.000 0.208 60 K C 2.106 178.724 176.600 0.030 0.000 1.048 60 K CA 1.476 57.774 56.287 0.018 0.000 0.928 60 K CB -0.094 32.412 32.500 0.011 0.000 0.713 60 K HN 0.276 nan 8.250 nan 0.000 0.442 61 A N 0.874 123.712 122.820 0.030 0.000 1.930 61 A HA -0.061 4.258 4.320 -0.001 0.000 0.217 61 A C 2.276 179.892 177.584 0.054 0.000 1.175 61 A CA 1.732 53.790 52.037 0.034 0.000 0.627 61 A CB -0.641 18.372 19.000 0.023 0.000 0.815 61 A HN 0.493 nan 8.150 nan 0.000 0.443 62 A N -0.185 122.676 122.820 0.069 0.000 1.930 62 A HA 0.241 4.561 4.320 -0.001 0.000 0.217 62 A C 2.474 180.190 177.584 0.221 0.000 1.175 62 A CA 1.788 53.901 52.037 0.126 0.000 0.627 62 A CB -0.909 18.160 19.000 0.116 0.000 0.815 62 A HN 0.964 nan 8.150 nan 0.000 0.443 63 A N -0.136 122.759 122.820 0.125 0.000 1.877 63 A HA -0.175 4.144 4.320 -0.001 0.000 0.216 63 A C 1.968 179.641 177.584 0.148 0.000 1.186 63 A CA 2.163 54.267 52.037 0.111 0.000 0.620 63 A CB -0.542 18.478 19.000 0.034 0.000 0.822 63 A HN 0.493 nan 8.150 nan 0.000 0.443 64 E N 0.209 120.473 120.200 0.107 0.000 2.085 64 E HA -0.108 4.242 4.350 -0.001 0.000 0.194 64 E C 2.013 178.685 176.600 0.119 0.000 0.994 64 E CA 1.604 58.075 56.400 0.117 0.000 0.801 64 E CB -0.481 29.264 29.700 0.074 0.000 0.743 64 E HN 0.491 nan 8.360 nan 0.000 0.453 65 A N -0.494 122.371 122.820 0.074 0.000 1.933 65 A HA -0.200 4.119 4.320 -0.001 0.000 0.218 65 A C 1.882 179.427 177.584 -0.065 0.000 1.175 65 A CA 1.902 53.926 52.037 -0.021 0.000 0.628 65 A CB -0.884 18.064 19.000 -0.087 0.000 0.814 65 A HN 0.415 nan 8.150 nan 0.000 0.444 66 H N -2.186 116.890 119.070 0.010 0.000 2.389 66 H HA -0.096 4.458 4.556 -0.003 0.000 0.299 66 H C 2.026 177.376 175.328 0.038 0.000 1.081 66 H CA 1.753 57.803 56.048 0.003 0.000 1.345 66 H CB -0.245 29.518 29.762 0.002 0.000 1.393 66 H HN 0.806 nan 8.280 nan 0.000 0.520 67 H N 0.937 120.060 119.070 0.089 0.000 2.353 67 H HA -0.077 4.479 4.556 -0.001 0.000 0.300 67 H C 2.232 177.569 175.328 0.015 0.000 1.090 67 H CA 1.869 57.943 56.048 0.044 0.000 1.327 67 H CB 0.114 29.896 29.762 0.033 0.000 1.383 67 H HN 0.200 nan 8.280 nan 0.000 0.508 68 K N -0.176 120.136 120.400 -0.146 0.000 2.057 68 K HA -0.088 4.231 4.320 -0.001 0.000 0.207 68 K C 2.297 178.802 176.600 -0.158 0.000 1.049 68 K CA 1.020 57.181 56.287 -0.209 0.000 0.931 68 K CB -0.288 32.156 32.500 -0.094 0.000 0.714 68 K HN 0.364 nan 8.250 nan 0.000 0.440 69 A N 1.315 124.068 122.820 -0.113 0.000 1.933 69 A HA -0.133 4.186 4.320 -0.001 0.000 0.218 69 A C 2.037 179.572 177.584 -0.083 0.000 1.175 69 A CA 1.383 53.361 52.037 -0.098 0.000 0.628 69 A CB -0.558 18.362 19.000 -0.132 0.000 0.814 69 A HN 0.347 nan 8.150 nan 0.000 0.444 70 I N -0.189 120.339 120.570 -0.070 0.000 2.264 70 I HA -0.228 3.941 4.170 -0.001 0.000 0.248 70 I C 2.554 178.628 176.117 -0.073 0.000 1.111 70 I CA 1.132 62.403 61.300 -0.049 0.000 1.382 70 I CB -0.475 37.526 38.000 0.002 0.000 1.060 70 I HN 0.409 nan 8.210 nan 0.000 0.418 71 G N -0.119 108.601 108.800 -0.132 0.000 2.471 71 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.219 71 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.219 71 G C 1.441 176.297 174.900 -0.073 0.000 1.125 71 G CA 0.913 45.941 45.100 -0.119 0.000 0.775 71 G HN 0.522 nan 8.290 nan 0.000 0.548 72 S N -0.349 115.312 115.700 -0.065 0.000 2.575 72 S HA 0.384 4.854 4.470 -0.001 0.000 0.237 72 S C 0.346 174.932 174.600 -0.023 0.000 0.975 72 S CA -0.497 57.679 58.200 -0.040 0.000 0.960 72 S CB 0.499 63.676 63.200 -0.039 0.000 0.822 72 S HN -0.052 nan 8.310 nan 0.000 0.472 73 V N 3.742 123.639 119.914 -0.028 0.000 2.599 73 V HA 0.416 4.535 4.120 -0.001 0.000 0.300 73 V C 0.593 176.685 176.094 -0.003 0.000 1.034 73 V CA 0.710 62.998 62.300 -0.020 0.000 1.115 73 V CB 0.294 32.105 31.823 -0.021 0.000 0.934 73 V HN 0.805 nan 8.190 nan 0.000 0.485 74 S N 3.272 118.976 115.700 0.006 0.000 2.638 74 S HA 0.923 5.393 4.470 -0.001 0.000 0.274 74 S C -0.228 174.382 174.600 0.015 0.000 1.157 74 S CA -0.041 58.166 58.200 0.012 0.000 0.826 74 S CB 1.800 65.007 63.200 0.012 0.000 1.139 74 S HN 2.235 nan 8.310 nan 0.000 0.474 75 G N 1.377 110.184 108.800 0.013 0.000 2.796 75 G HA2 -0.045 3.915 3.960 -0.001 0.000 0.571 75 G HA3 -0.045 3.915 3.960 -0.001 0.000 0.571 75 G C -1.917 172.993 174.900 0.017 0.000 1.370 75 G CA -0.171 44.935 45.100 0.010 0.000 0.856 75 G HN 0.851 nan 8.290 nan 0.000 0.538 76 P HA 0.106 nan 4.420 nan 0.000 0.240 76 P C 0.855 178.172 177.300 0.027 0.000 1.190 76 P CA 0.772 63.880 63.100 0.013 0.000 0.781 76 P CB 0.136 31.835 31.700 -0.001 0.000 0.931 77 N N -0.401 118.324 118.700 0.041 0.000 2.236 77 N HA 0.184 4.923 4.740 -0.001 0.000 0.196 77 N C 1.143 176.777 175.510 0.207 0.000 1.114 77 N CA 0.791 53.892 53.050 0.085 0.000 0.859 77 N CB -0.120 38.392 38.487 0.042 0.000 0.982 77 N HN 0.098 nan 8.380 nan 0.000 0.493 78 G N 0.290 109.172 108.800 0.136 0.000 2.176 78 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.252 78 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.252 78 G C -0.109 174.819 174.900 0.047 0.000 1.024 78 G CA 0.415 45.589 45.100 0.124 0.000 0.755 78 G HN 0.290 nan 8.290 nan 0.000 0.507 79 V N 0.557 120.494 119.914 0.039 0.000 2.530 79 V HA 0.645 4.764 4.120 -0.001 0.000 0.282 79 V C 1.347 177.403 176.094 -0.063 0.000 1.048 79 V CA 0.661 62.901 62.300 -0.100 0.000 0.997 79 V CB 1.420 33.191 31.823 -0.087 0.000 0.987 79 V HN 0.532 nan 8.190 nan 0.000 0.477 80 T N 4.429 118.932 114.554 -0.085 0.000 2.748 80 T HA 0.199 4.549 4.350 -0.001 0.000 0.304 80 T C 0.599 175.375 174.700 0.127 0.000 1.041 80 T CA 0.219 62.324 62.100 0.008 0.000 1.033 80 T CB 0.492 69.356 68.868 -0.005 0.000 0.995 80 T HN 1.181 nan 8.240 nan 0.000 0.536 81 S N 1.945 117.684 115.700 0.064 0.000 2.584 81 S HA 0.158 4.628 4.470 -0.001 0.000 0.270 81 S C 1.256 175.784 174.600 -0.121 0.000 1.346 81 S CA -0.534 57.679 58.200 0.021 0.000 1.018 81 S CB 0.733 63.913 63.200 -0.032 0.000 0.899 81 S HN 0.774 nan 8.310 nan 0.000 0.542 82 R N 2.112 122.315 120.500 -0.496 0.000 2.103 82 R HA -0.126 4.214 4.340 -0.001 0.000 0.242 82 R C 2.315 178.432 176.300 -0.305 0.000 1.142 82 R CA 2.307 57.864 56.100 -0.904 0.000 0.960 82 R CB -1.482 28.293 30.300 -0.875 0.000 0.858 82 R HN 0.868 nan 8.270 nan 0.000 0.439 83 A N 0.361 123.075 122.820 -0.177 0.000 1.902 83 A HA -0.151 4.169 4.320 -0.001 0.000 0.217 83 A C 1.811 179.359 177.584 -0.061 0.000 1.181 83 A CA 1.897 53.877 52.037 -0.095 0.000 0.623 83 A CB -0.604 18.352 19.000 -0.073 0.000 0.818 83 A HN 0.442 nan 8.150 nan 0.000 0.443 84 D N -1.530 118.842 120.400 -0.047 0.000 2.183 84 D HA -0.132 4.508 4.640 -0.001 0.000 0.203 84 D C 1.665 177.958 176.300 -0.011 0.000 0.969 84 D CA 0.513 54.487 54.000 -0.043 0.000 0.842 84 D CB -0.398 40.375 40.800 -0.045 0.000 0.957 84 D HN 0.740 nan 8.370 nan 0.000 0.484 85 W N 2.187 123.397 121.300 -0.150 0.000 2.317 85 W HA -0.224 4.437 4.660 0.002 0.000 0.318 85 W C 1.082 177.527 176.519 -0.123 0.000 1.227 85 W CA 1.362 58.640 57.345 -0.111 0.000 1.269 85 W CB 0.008 29.469 29.460 0.001 0.000 1.155 85 W HN -0.073 nan 8.180 nan 0.000 0.484 86 D N -0.025 120.358 120.400 -0.028 0.000 2.144 86 D HA -0.153 4.486 4.640 -0.001 0.000 0.199 86 D C 2.359 178.563 176.300 -0.161 0.000 0.984 86 D CA 1.853 55.773 54.000 -0.133 0.000 0.834 86 D CB -0.698 40.075 40.800 -0.045 0.000 0.955 86 D HN 0.030 nan 8.370 nan 0.000 0.465 87 S N -0.283 115.341 115.700 -0.127 0.000 2.383 87 S HA -0.072 4.397 4.470 -0.001 0.000 0.227 87 S C 2.253 176.753 174.600 -0.166 0.000 1.026 87 S CA 0.283 58.414 58.200 -0.115 0.000 0.981 87 S CB -0.069 63.076 63.200 -0.091 0.000 0.818 87 S HN 0.081 nan 8.310 nan 0.000 0.472 88 V N 2.946 122.700 119.914 -0.266 0.000 2.295 88 V HA -0.168 3.951 4.120 -0.001 0.000 0.246 88 V C 2.173 178.081 176.094 -0.309 0.000 1.049 88 V CA 1.574 63.643 62.300 -0.385 0.000 1.024 88 V CB -0.701 30.779 31.823 -0.572 0.000 0.648 88 V HN 0.426 nan 8.190 nan 0.000 0.447 89 N N 0.512 118.960 118.700 -0.421 0.000 2.120 89 N HA -0.129 4.611 4.740 -0.001 0.000 0.188 89 N C 1.882 177.310 175.510 -0.137 0.000 1.024 89 N CA 1.722 54.521 53.050 -0.417 0.000 0.852 89 N CB -0.576 37.478 38.487 -0.721 0.000 1.003 89 N HN 0.484 nan 8.380 nan 0.000 0.424 90 A N 0.993 123.774 122.820 -0.065 0.000 1.902 90 A HA -0.011 4.308 4.320 -0.001 0.000 0.217 90 A C 2.368 180.003 177.584 0.084 0.000 1.181 90 A CA 2.069 54.170 52.037 0.107 0.000 0.623 90 A CB -0.891 18.138 19.000 0.048 0.000 0.818 90 A HN 0.327 nan 8.150 nan 0.000 0.443 91 A N -0.462 122.367 122.820 0.014 0.000 1.933 91 A HA -0.012 4.308 4.320 -0.001 0.000 0.218 91 A C 2.182 179.803 177.584 0.061 0.000 1.175 91 A CA 1.461 53.515 52.037 0.028 0.000 0.628 91 A CB -0.527 18.477 19.000 0.007 0.000 0.814 91 A HN 0.475 nan 8.150 nan 0.000 0.444 92 L N -0.918 120.346 121.223 0.069 0.000 2.072 92 L HA -0.084 4.255 4.340 -0.001 0.000 0.205 92 L C 2.874 179.828 176.870 0.141 0.000 1.079 92 L CA 0.995 55.897 54.840 0.104 0.000 0.752 92 L CB -0.946 41.170 42.059 0.094 0.000 0.906 92 L HN 0.495 nan 8.230 nan 0.000 0.436 93 G N 0.131 109.073 108.800 0.237 0.000 2.469 93 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.219 93 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.219 93 G C 1.721 176.643 174.900 0.038 0.000 1.150 93 G CA 0.701 45.921 45.100 0.199 0.000 0.763 93 G HN 0.308 nan 8.290 nan 0.000 0.561 94 R N -0.309 120.218 120.500 0.045 0.000 2.081 94 R HA -0.011 4.328 4.340 -0.001 0.000 0.235 94 R C 2.687 178.993 176.300 0.011 0.000 1.131 94 R CA 1.134 57.239 56.100 0.008 0.000 0.960 94 R CB -0.626 29.682 30.300 0.013 0.000 0.856 94 R HN 0.311 nan 8.270 nan 0.000 0.436 95 V N 1.646 121.580 119.914 0.032 0.000 2.287 95 V HA -0.261 3.859 4.120 -0.001 0.000 0.248 95 V C 2.351 178.460 176.094 0.025 0.000 1.053 95 V CA 1.575 63.893 62.300 0.030 0.000 1.027 95 V CB -0.417 31.432 31.823 0.044 0.000 0.646 95 V HN 0.268 nan 8.190 nan 0.000 0.447 96 I N 0.624 121.214 120.570 0.034 0.000 2.286 96 I HA -0.217 3.952 4.170 -0.001 0.000 0.248 96 I C 2.610 178.723 176.117 -0.006 0.000 1.115 96 I CA 2.006 63.322 61.300 0.027 0.000 1.392 96 I CB -1.497 36.530 38.000 0.046 0.000 1.065 96 I HN 0.342 nan 8.210 nan 0.000 0.418 97 A N 0.626 123.429 122.820 -0.028 0.000 2.121 97 A HA -0.120 4.200 4.320 -0.001 0.000 0.218 97 A C 2.331 179.897 177.584 -0.030 0.000 1.154 97 A CA 1.501 53.508 52.037 -0.049 0.000 0.679 97 A CB -0.557 18.398 19.000 -0.075 0.000 0.795 97 A HN 0.551 nan 8.150 nan 0.000 0.458 98 S N -0.692 115.000 115.700 -0.015 0.000 2.603 98 S HA 0.241 4.710 4.470 -0.001 0.000 0.220 98 S C 0.525 175.122 174.600 -0.005 0.000 0.967 98 S CA 0.340 58.534 58.200 -0.009 0.000 0.920 98 S CB -1.020 62.178 63.200 -0.003 0.000 0.773 98 S HN 0.948 nan 8.310 nan 0.000 0.529 99 V N -2.318 117.595 119.914 -0.002 0.000 2.815 99 V HA 0.716 4.836 4.120 -0.001 0.000 0.314 99 V C -3.193 172.901 176.094 -0.001 0.000 1.064 99 V CA -3.200 59.102 62.300 0.003 0.000 0.952 99 V CB 1.005 32.835 31.823 0.012 0.000 1.020 99 V HN -0.098 nan 8.190 nan 0.000 0.439 100 P HA 0.061 nan 4.420 nan 0.000 0.264 100 P C 0.793 178.095 177.300 0.003 0.000 1.183 100 P CA 0.367 63.467 63.100 0.000 0.000 0.763 100 P CB 0.472 32.174 31.700 0.004 0.000 0.807 101 E N 3.529 123.727 120.200 -0.003 0.000 2.130 101 E HA -0.326 4.024 4.350 -0.001 0.000 0.196 101 E C 1.320 177.929 176.600 0.014 0.000 0.998 101 E CA 2.006 58.405 56.400 -0.001 0.000 0.806 101 E CB -0.184 29.509 29.700 -0.011 0.000 0.738 101 E HN 0.596 nan 8.360 nan 0.000 0.459 102 N N -0.520 118.190 118.700 0.016 0.000 2.309 102 N HA -0.169 4.570 4.740 -0.001 0.000 0.182 102 N C 1.861 177.392 175.510 0.036 0.000 1.018 102 N CA 1.370 54.436 53.050 0.027 0.000 0.876 102 N CB -0.205 38.295 38.487 0.022 0.000 0.972 102 N HN 0.184 nan 8.380 nan 0.000 0.434 103 M N 0.063 119.682 119.600 0.031 0.000 2.200 103 M HA -0.032 4.448 4.480 -0.001 0.000 0.265 103 M C 1.710 178.041 176.300 0.051 0.000 1.066 103 M CA 0.857 56.179 55.300 0.037 0.000 1.127 103 M CB 0.026 32.643 32.600 0.028 0.000 1.379 103 M HN 0.108 nan 8.290 nan 0.000 0.420 104 V N 0.429 120.373 119.914 0.049 0.000 2.307 104 V HA -0.282 3.837 4.120 -0.001 0.000 0.245 104 V C 2.349 178.502 176.094 0.098 0.000 1.045 104 V CA 1.811 64.150 62.300 0.065 0.000 1.024 104 V CB -0.643 31.207 31.823 0.044 0.000 0.651 104 V HN 0.555 nan 8.190 nan 0.000 0.449 105 M N 0.167 119.819 119.600 0.086 0.000 2.159 105 M HA -0.204 4.276 4.480 -0.001 0.000 0.263 105 M C 1.811 178.206 176.300 0.159 0.000 1.063 105 M CA 2.023 57.402 55.300 0.132 0.000 1.110 105 M CB -0.371 32.284 32.600 0.093 0.000 1.374 105 M HN 0.290 nan 8.290 nan 0.000 0.411 106 D N 0.032 120.494 120.400 0.104 0.000 2.144 106 D HA -0.143 4.496 4.640 -0.001 0.000 0.199 106 D C 2.045 178.400 176.300 0.092 0.000 0.984 106 D CA 1.335 55.386 54.000 0.084 0.000 0.834 106 D CB -0.379 40.455 40.800 0.058 0.000 0.955 106 D HN 0.276 nan 8.370 nan 0.000 0.465 107 V N 0.444 120.423 119.914 0.109 0.000 2.261 107 V HA -0.270 3.849 4.120 -0.001 0.000 0.246 107 V C 2.194 178.375 176.094 0.145 0.000 1.047 107 V CA 1.451 63.817 62.300 0.110 0.000 1.015 107 V CB -0.695 31.195 31.823 0.110 0.000 0.642 107 V HN 0.181 nan 8.190 nan 0.000 0.446 108 Y N 1.467 121.796 120.300 0.049 0.000 2.165 108 Y HA -0.248 4.301 4.550 -0.001 0.000 0.286 108 Y C 2.322 178.248 175.900 0.044 0.000 1.155 108 Y CA 2.020 60.152 58.100 0.053 0.000 1.164 108 Y CB -0.399 38.102 38.460 0.070 0.000 0.978 108 Y HN 0.324 nan 8.280 nan 0.000 0.513 109 D N -0.916 119.507 120.400 0.038 0.000 2.144 109 D HA -0.131 4.508 4.640 -0.001 0.000 0.200 109 D C 2.313 178.575 176.300 -0.064 0.000 0.978 109 D CA 1.610 55.577 54.000 -0.055 0.000 0.833 109 D CB -0.194 40.631 40.800 0.042 0.000 0.961 109 D HN 0.325 nan 8.370 nan 0.000 0.470 110 S N -0.278 115.413 115.700 -0.015 0.000 2.387 110 S HA -0.050 4.419 4.470 -0.001 0.000 0.226 110 S C 2.256 176.839 174.600 -0.028 0.000 1.026 110 S CA 0.286 58.479 58.200 -0.011 0.000 0.972 110 S CB 0.081 63.289 63.200 0.013 0.000 0.814 110 S HN 0.077 nan 8.310 nan 0.000 0.477 111 V N 1.249 121.141 119.914 -0.037 0.000 2.379 111 V HA -0.094 4.025 4.120 -0.001 0.000 0.245 111 V C 2.541 178.584 176.094 -0.084 0.000 1.044 111 V CA 1.695 63.972 62.300 -0.038 0.000 1.036 111 V CB -0.791 31.028 31.823 -0.008 0.000 0.664 111 V HN 0.534 nan 8.190 nan 0.000 0.453 112 S N -0.092 115.502 115.700 -0.177 0.000 2.374 112 S HA -0.326 4.144 4.470 -0.001 0.000 0.227 112 S C 2.136 176.673 174.600 -0.105 0.000 1.037 112 S CA 2.312 60.393 58.200 -0.198 0.000 1.024 112 S CB -0.355 62.647 63.200 -0.330 0.000 0.861 112 S HN 0.622 nan 8.310 nan 0.000 0.456 113 K N 0.819 121.171 120.400 -0.080 0.000 2.211 113 K HA -0.080 4.240 4.320 -0.001 0.000 0.204 113 K C 1.749 178.330 176.600 -0.032 0.000 1.047 113 K CA 1.722 57.981 56.287 -0.047 0.000 0.935 113 K CB -0.312 32.168 32.500 -0.032 0.000 0.728 113 K HN 0.752 nan 8.250 nan 0.000 0.452 114 I N -2.320 118.232 120.570 -0.029 0.000 3.956 114 I HA 0.171 4.341 4.170 -0.001 0.000 0.333 114 I C -0.502 175.607 176.117 -0.013 0.000 1.302 114 I CA -0.419 60.871 61.300 -0.016 0.000 1.122 114 I CB 0.705 38.702 38.000 -0.005 0.000 1.013 114 I HN -0.213 nan 8.210 nan 0.000 0.405 115 T N 2.448 116.989 114.554 -0.023 0.000 2.744 115 T HA 0.145 4.494 4.350 -0.001 0.000 0.291 115 T C -0.175 174.516 174.700 -0.015 0.000 0.957 115 T CA -0.205 61.888 62.100 -0.013 0.000 1.002 115 T CB 1.176 70.032 68.868 -0.021 0.000 0.919 115 T HN 0.200 nan 8.240 nan 0.000 0.468 116 D N 4.283 124.679 120.400 -0.006 0.000 2.455 116 D HA 0.017 4.656 4.640 -0.001 0.000 0.241 116 D C -1.159 175.138 176.300 -0.005 0.000 1.138 116 D CA -1.603 52.392 54.000 -0.009 0.000 0.877 116 D CB 1.435 42.229 40.800 -0.011 0.000 1.187 116 D HN 0.186 nan 8.370 nan 0.000 0.451 117 P HA -0.120 nan 4.420 nan 0.000 0.223 117 P C 0.731 178.033 177.300 0.003 0.000 1.144 117 P CA 1.022 64.118 63.100 -0.007 0.000 0.783 117 P CB 0.258 31.952 31.700 -0.009 0.000 0.771 118 K N -0.669 119.735 120.400 0.006 0.000 2.366 118 K HA 0.024 4.344 4.320 -0.001 0.000 0.198 118 K C 1.888 178.525 176.600 0.061 0.000 1.044 118 K CA 0.314 56.614 56.287 0.021 0.000 0.973 118 K CB -0.240 32.258 32.500 -0.003 0.000 0.767 118 K HN 0.004 nan 8.250 nan 0.000 0.475 119 V N 1.615 121.563 119.914 0.057 0.000 2.358 119 V HA -0.155 3.964 4.120 -0.001 0.000 0.246 119 V C -1.024 175.135 176.094 0.108 0.000 1.047 119 V CA 1.705 64.067 62.300 0.104 0.000 1.035 119 V CB -0.907 30.963 31.823 0.079 0.000 0.658 119 V HN 0.173 nan 8.190 nan 0.000 0.452 120 P HA -0.154 nan 4.420 nan 0.000 0.215 120 P C 1.721 179.039 177.300 0.031 0.000 1.157 120 P CA 2.057 65.176 63.100 0.030 0.000 0.868 120 P CB -0.166 31.526 31.700 -0.013 0.000 0.788 121 A N -1.555 121.290 122.820 0.041 0.000 1.933 121 A HA -0.241 4.079 4.320 -0.001 0.000 0.218 121 A C 2.281 179.912 177.584 0.078 0.000 1.175 121 A CA 1.436 53.499 52.037 0.043 0.000 0.628 121 A CB -1.901 17.125 19.000 0.044 0.000 0.814 121 A HN 0.137 nan 8.150 nan 0.000 0.444 122 Y N 0.126 120.419 120.300 -0.010 0.000 2.145 122 Y HA -0.225 4.324 4.550 -0.001 0.000 0.286 122 Y C 2.353 178.248 175.900 -0.009 0.000 1.145 122 Y CA 1.993 60.083 58.100 -0.016 0.000 1.148 122 Y CB -0.329 38.116 38.460 -0.025 0.000 0.981 122 Y HN 0.214 nan 8.280 nan 0.000 0.507 123 M N 0.287 119.806 119.600 -0.135 0.000 2.117 123 M HA -0.222 4.258 4.480 -0.001 0.000 0.262 123 M C 2.251 178.474 176.300 -0.129 0.000 1.065 123 M CA 1.770 56.967 55.300 -0.172 0.000 1.114 123 M CB -1.075 31.540 32.600 0.024 0.000 1.361 123 M HN 0.263 nan 8.290 nan 0.000 0.408 124 K N 0.395 120.767 120.400 -0.046 0.000 2.148 124 K HA -0.120 4.200 4.320 -0.001 0.000 0.204 124 K C 1.992 178.562 176.600 -0.050 0.000 1.050 124 K CA 1.643 57.928 56.287 -0.004 0.000 0.942 124 K CB 0.023 32.521 32.500 -0.003 0.000 0.724 124 K HN 0.362 nan 8.250 nan 0.000 0.446 125 S N 0.402 116.041 115.700 -0.102 0.000 2.474 125 S HA -0.076 4.394 4.470 -0.001 0.000 0.235 125 S C 1.708 176.218 174.600 -0.151 0.000 0.997 125 S CA 0.682 58.821 58.200 -0.101 0.000 0.949 125 S CB -0.300 62.864 63.200 -0.061 0.000 0.766 125 S HN 0.332 nan 8.310 nan 0.000 0.517 126 L N 1.450 122.534 121.223 -0.232 0.000 2.509 126 L HA 0.276 4.616 4.340 -0.001 0.000 0.222 126 L C 0.925 177.695 176.870 -0.167 0.000 1.123 126 L CA -0.057 54.643 54.840 -0.234 0.000 0.856 126 L CB -0.136 41.723 42.059 -0.333 0.000 0.985 126 L HN 0.412 nan 8.230 nan 0.000 0.456 127 V N -4.870 114.976 119.914 -0.114 0.000 3.182 127 V HA 0.406 4.525 4.120 -0.001 0.000 0.311 127 V C -0.032 176.049 176.094 -0.022 0.000 1.221 127 V CA -1.158 61.094 62.300 -0.080 0.000 1.060 127 V CB 1.688 33.475 31.823 -0.060 0.000 1.164 127 V HN 0.031 nan 8.190 nan 0.000 0.466 128 N N 0.762 119.464 118.700 0.004 0.000 2.431 128 N HA 0.164 4.903 4.740 -0.001 0.000 0.265 128 N C 1.196 176.736 175.510 0.051 0.000 1.184 128 N CA 0.834 53.895 53.050 0.019 0.000 0.943 128 N CB 1.537 40.034 38.487 0.017 0.000 1.080 128 N HN 1.048 nan 8.380 nan 0.000 0.477 129 G N 3.263 112.081 108.800 0.030 0.000 2.422 129 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.218 129 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.218 129 G C 1.373 176.293 174.900 0.033 0.000 1.146 129 G CA 0.977 46.094 45.100 0.029 0.000 0.769 129 G HN 0.711 nan 8.290 nan 0.000 0.547 130 A N 1.043 123.883 122.820 0.033 0.000 1.898 130 A HA -0.034 4.285 4.320 -0.001 0.000 0.216 130 A C 2.083 179.695 177.584 0.047 0.000 1.181 130 A CA 2.002 54.060 52.037 0.034 0.000 0.620 130 A CB -0.337 18.681 19.000 0.030 0.000 0.819 130 A HN 0.269 nan 8.150 nan 0.000 0.442 131 D N 0.095 120.534 120.400 0.066 0.000 2.178 131 D HA -0.015 4.625 4.640 -0.001 0.000 0.202 131 D C 2.185 178.540 176.300 0.093 0.000 0.974 131 D CA 1.346 55.404 54.000 0.098 0.000 0.841 131 D CB -0.347 40.527 40.800 0.123 0.000 0.953 131 D HN 0.430 nan 8.370 nan 0.000 0.478 132 A N 1.065 123.936 122.820 0.084 0.000 1.898 132 A HA -0.187 4.133 4.320 -0.001 0.000 0.216 132 A C 2.079 179.586 177.584 -0.129 0.000 1.181 132 A CA 1.320 53.274 52.037 -0.138 0.000 0.620 132 A CB -0.457 18.525 19.000 -0.030 0.000 0.819 132 A HN 0.175 nan 8.150 nan 0.000 0.442 133 E N -0.152 120.039 120.200 -0.015 0.000 2.077 133 E HA -0.183 4.167 4.350 -0.001 0.000 0.193 133 E C 2.045 178.691 176.600 0.077 0.000 0.989 133 E CA 1.341 57.768 56.400 0.044 0.000 0.800 133 E CB -0.139 29.590 29.700 0.048 0.000 0.746 133 E HN 0.564 nan 8.360 nan 0.000 0.452 134 K N 0.441 120.872 120.400 0.052 0.000 2.097 134 K HA -0.115 4.204 4.320 -0.001 0.000 0.206 134 K C 2.177 178.814 176.600 0.062 0.000 1.049 134 K CA 1.022 57.346 56.287 0.061 0.000 0.933 134 K CB -0.110 32.427 32.500 0.062 0.000 0.717 134 K HN 0.054 nan 8.250 nan 0.000 0.442 135 A N 0.636 123.466 122.820 0.017 0.000 1.902 135 A HA -0.214 4.106 4.320 -0.001 0.000 0.217 135 A C 2.056 179.680 177.584 0.065 0.000 1.181 135 A CA 1.346 53.387 52.037 0.006 0.000 0.623 135 A CB -0.750 18.081 19.000 -0.283 0.000 0.818 135 A HN 0.414 nan 8.150 nan 0.000 0.443 136 Y N 0.751 121.000 120.300 -0.085 0.000 2.200 136 Y HA -0.166 4.384 4.550 -0.001 0.000 0.290 136 Y C 2.230 178.205 175.900 0.125 0.000 1.137 136 Y CA 2.152 60.265 58.100 0.021 0.000 1.163 136 Y CB -0.332 38.103 38.460 -0.042 0.000 0.988 136 Y HN 0.477 nan 8.280 nan 0.000 0.518 137 E N -0.601 119.623 120.200 0.039 0.000 2.110 137 E HA -0.161 4.189 4.350 -0.001 0.000 0.193 137 E C 2.402 178.981 176.600 -0.035 0.000 0.988 137 E CA 0.931 57.306 56.400 -0.042 0.000 0.804 137 E CB -0.519 29.201 29.700 0.034 0.000 0.745 137 E HN 0.648 nan 8.360 nan 0.000 0.458 138 G N 0.983 109.804 108.800 0.035 0.000 2.459 138 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.217 138 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.217 138 G C 1.366 176.311 174.900 0.075 0.000 1.183 138 G CA 0.727 45.867 45.100 0.067 0.000 0.776 138 G HN 0.285 nan 8.290 nan 0.000 0.552 139 F N 1.384 121.296 119.950 -0.064 0.000 2.091 139 F HA -0.072 4.453 4.527 -0.002 0.000 0.299 139 F C 2.466 178.224 175.800 -0.070 0.000 1.103 139 F CA 1.402 59.376 58.000 -0.043 0.000 1.228 139 F CB -0.253 38.702 39.000 -0.076 0.000 0.984 139 F HN 0.062 nan 8.300 nan 0.000 0.477 140 L N -0.082 120.970 121.223 -0.286 0.000 2.042 140 L HA -0.226 4.113 4.340 -0.001 0.000 0.210 140 L C 2.824 179.534 176.870 -0.268 0.000 1.076 140 L CA 1.231 55.857 54.840 -0.356 0.000 0.749 140 L CB -1.294 40.586 42.059 -0.298 0.000 0.893 140 L HN 0.283 nan 8.230 nan 0.000 0.432 141 A N -0.282 122.446 122.820 -0.153 0.000 1.933 141 A HA -0.257 4.063 4.320 -0.001 0.000 0.218 141 A C 2.159 179.683 177.584 -0.100 0.000 1.175 141 A CA 1.444 53.423 52.037 -0.097 0.000 0.628 141 A CB -0.755 18.227 19.000 -0.030 0.000 0.814 141 A HN 0.403 nan 8.150 nan 0.000 0.444 142 F N 1.787 121.585 119.950 -0.253 0.000 2.146 142 F HA -0.172 4.353 4.527 -0.002 0.000 0.298 142 F C 2.189 177.798 175.800 -0.318 0.000 1.096 142 F CA 2.147 60.003 58.000 -0.240 0.000 1.275 142 F CB -0.144 38.728 39.000 -0.214 0.000 1.008 142 F HN 0.295 nan 8.300 nan 0.000 0.480 143 K N -0.246 119.858 120.400 -0.494 0.000 2.283 143 K HA -0.112 4.207 4.320 -0.001 0.000 0.202 143 K C 1.443 177.806 176.600 -0.396 0.000 1.048 143 K CA 1.793 57.749 56.287 -0.553 0.000 0.948 143 K CB -0.893 31.185 32.500 -0.703 0.000 0.742 143 K HN 0.141 nan 8.250 nan 0.000 0.458 144 D N 0.706 120.917 120.400 -0.316 0.000 2.144 144 D HA -0.103 4.537 4.640 -0.001 0.000 0.199 144 D C 1.849 178.010 176.300 -0.233 0.000 0.984 144 D CA 1.176 55.040 54.000 -0.227 0.000 0.834 144 D CB -0.073 40.625 40.800 -0.169 0.000 0.955 144 D HN 0.110 nan 8.370 nan 0.000 0.465 145 V N 0.474 120.214 119.914 -0.290 0.000 2.358 145 V HA -0.182 3.938 4.120 -0.001 0.000 0.246 145 V C 2.666 178.561 176.094 -0.332 0.000 1.047 145 V CA 0.851 62.981 62.300 -0.283 0.000 1.035 145 V CB -0.454 31.194 31.823 -0.291 0.000 0.658 145 V HN 0.046 nan 8.190 nan 0.000 0.452 146 V N 0.273 119.889 119.914 -0.496 0.000 2.282 146 V HA -0.359 3.761 4.120 -0.001 0.000 0.249 146 V C 2.448 178.397 176.094 -0.242 0.000 1.057 146 V CA 2.595 64.647 62.300 -0.413 0.000 1.032 146 V CB -0.736 30.797 31.823 -0.484 0.000 0.645 146 V HN 0.568 nan 8.190 nan 0.000 0.447 147 K N -0.030 120.238 120.400 -0.221 0.000 2.147 147 K HA -0.182 4.138 4.320 -0.001 0.000 0.205 147 K C 2.122 178.649 176.600 -0.122 0.000 1.049 147 K CA 1.363 57.561 56.287 -0.149 0.000 0.936 147 K CB -0.087 32.330 32.500 -0.139 0.000 0.722 147 K HN 0.399 nan 8.250 nan 0.000 0.446 148 K N -0.161 120.159 120.400 -0.133 0.000 2.365 148 K HA 0.013 4.333 4.320 -0.001 0.000 0.199 148 K C 1.378 177.922 176.600 -0.093 0.000 1.045 148 K CA 0.877 57.102 56.287 -0.103 0.000 0.962 148 K CB 0.303 32.742 32.500 -0.102 0.000 0.759 148 K HN 0.045 nan 8.250 nan 0.000 0.469 149 S N 0.531 116.166 115.700 -0.109 0.000 2.575 149 S HA 0.007 4.477 4.470 -0.001 0.000 0.215 149 S C 0.622 175.178 174.600 -0.074 0.000 0.966 149 S CA 0.035 58.181 58.200 -0.090 0.000 0.911 149 S CB 0.207 63.344 63.200 -0.106 0.000 0.780 149 S HN 0.307 nan 8.310 nan 0.000 0.514 150 Q N 0.000 119.755 119.800 -0.075 0.000 2.315 150 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 150 Q CA 0.000 55.767 55.803 -0.060 0.000 1.022 150 Q CB 0.000 28.698 28.738 -0.067 0.000 1.108 150 Q HN 0.000 nan 8.270 nan 0.000 0.481