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 3bj7_1_B DATA FIRST_RESID 3 DATA SEQUENCE KFKIRPATAS DCSDILRLIK ELAKYEYMED QVILTEKDLQ EDGFGEHPFY DATA SEQUENCE HCLVAEVPKE HWTPEGHSIV GFAMYYFTYD PWIGKLLYLE DFFVMSDYRG DATA SEQUENCE FGIGSEILKN LSQVAMKCRC SSMHFLVAEW NEPSINFYKR RGASDLXXXX DATA SEQUENCE GWRLFKIDKE YLLKM 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 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.700 176.600 0.166 0.000 0.988 3 K CA 0.000 56.313 56.287 0.043 0.000 0.838 3 K CB 0.000 32.410 32.500 -0.150 0.000 1.064 4 F N -0.803 119.173 119.950 0.044 0.000 2.773 4 F HA 0.705 5.232 4.527 0.000 0.000 0.314 4 F C -1.913 173.914 175.800 0.045 0.000 1.160 4 F CA -0.958 57.069 58.000 0.044 0.000 0.920 4 F CB 1.699 40.727 39.000 0.047 0.000 1.323 4 F HN 0.552 nan 8.300 nan 0.000 0.457 5 K N 2.095 122.664 120.400 0.282 0.000 2.471 5 K HA 0.633 4.953 4.320 -0.000 0.000 0.252 5 K C -1.817 174.933 176.600 0.250 0.000 0.938 5 K CA -0.687 55.705 56.287 0.176 0.000 0.796 5 K CB 1.467 34.023 32.500 0.093 0.000 1.161 5 K HN 0.669 nan 8.250 nan 0.000 0.425 6 I N 5.237 125.952 120.570 0.241 0.000 2.396 6 I HA 0.435 4.605 4.170 -0.000 0.000 0.292 6 I C 0.158 176.359 176.117 0.140 0.000 0.999 6 I CA -0.259 61.162 61.300 0.203 0.000 1.310 6 I CB 0.874 38.996 38.000 0.205 0.000 1.404 6 I HN 0.789 nan 8.210 nan 0.000 0.496 7 R N 4.918 125.498 120.500 0.134 0.000 2.716 7 R HA 0.677 5.017 4.340 -0.000 0.000 0.271 7 R C -3.247 173.137 176.300 0.141 0.000 1.028 7 R CA -1.711 54.461 56.100 0.119 0.000 0.883 7 R CB 0.960 31.322 30.300 0.103 0.000 1.250 7 R HN 0.132 nan 8.270 nan 0.000 0.465 8 P HA 0.086 nan 4.420 nan 0.000 0.269 8 P C -0.629 176.788 177.300 0.195 0.000 1.215 8 P CA 0.006 63.212 63.100 0.177 0.000 0.780 8 P CB 0.763 32.557 31.700 0.156 0.000 0.898 9 A N 2.009 124.983 122.820 0.257 0.000 2.346 9 A HA 0.566 4.886 4.320 -0.000 0.000 0.252 9 A C 0.443 178.239 177.584 0.354 0.000 1.089 9 A CA 0.316 52.533 52.037 0.300 0.000 0.797 9 A CB -0.280 18.974 19.000 0.424 0.000 1.047 9 A HN 0.616 nan 8.150 nan 0.000 0.494 10 T N -3.324 111.330 114.554 0.166 0.000 2.887 10 T HA 0.614 4.964 4.350 -0.000 0.000 0.292 10 T C 0.976 175.219 174.700 -0.761 0.000 1.087 10 T CA 0.019 62.083 62.100 -0.060 0.000 1.009 10 T CB 1.274 70.106 68.868 -0.059 0.000 1.203 10 T HN 1.467 nan 8.240 nan 0.000 0.518 11 A N 1.100 123.266 122.820 -1.089 0.000 1.917 11 A HA -0.018 4.302 4.320 -0.000 0.000 0.219 11 A C 2.356 179.597 177.584 -0.573 0.000 1.182 11 A CA 2.218 53.534 52.037 -1.201 0.000 0.633 11 A CB -1.478 17.165 19.000 -0.595 0.000 0.819 11 A HN 0.845 nan 8.150 nan 0.000 0.448 12 S N -0.130 115.366 115.700 -0.340 0.000 2.603 12 S HA -0.051 4.419 4.470 -0.000 0.000 0.229 12 S C 0.850 175.347 174.600 -0.171 0.000 0.972 12 S CA 0.815 58.895 58.200 -0.200 0.000 0.935 12 S CB -0.243 62.879 63.200 -0.131 0.000 0.769 12 S HN 0.565 nan 8.310 nan 0.000 0.536 13 D N 0.291 120.578 120.400 -0.189 0.000 2.354 13 D HA 0.109 4.749 4.640 -0.000 0.000 0.209 13 D C 1.552 177.788 176.300 -0.107 0.000 1.015 13 D CA 0.161 54.091 54.000 -0.118 0.000 0.867 13 D CB -0.130 40.644 40.800 -0.043 0.000 0.933 13 D HN 0.340 nan 8.370 nan 0.000 0.520 14 C N 0.378 119.610 119.300 -0.113 0.000 2.403 14 C HA -0.137 4.323 4.460 -0.000 0.000 0.279 14 C C 2.971 177.903 174.990 -0.097 0.000 1.269 14 C CA 1.070 60.057 59.018 -0.052 0.000 1.774 14 C CB -0.852 26.879 27.740 -0.014 0.000 1.993 14 C HN 0.325 nan 8.230 nan 0.000 0.496 15 S N 0.408 116.041 115.700 -0.113 0.000 2.356 15 S HA -0.173 4.297 4.470 -0.000 0.000 0.223 15 S C 1.631 176.118 174.600 -0.188 0.000 1.032 15 S CA 1.738 59.864 58.200 -0.124 0.000 1.005 15 S CB -0.403 62.738 63.200 -0.099 0.000 0.867 15 S HN 0.584 nan 8.310 nan 0.000 0.449 16 D N 0.915 121.189 120.400 -0.210 0.000 2.144 16 D HA -0.045 4.595 4.640 -0.000 0.000 0.200 16 D C 1.979 178.091 176.300 -0.312 0.000 0.978 16 D CA 1.206 55.036 54.000 -0.283 0.000 0.833 16 D CB -0.233 40.422 40.800 -0.242 0.000 0.961 16 D HN 0.457 nan 8.370 nan 0.000 0.470 17 I N 0.691 121.084 120.570 -0.296 0.000 2.179 17 I HA -0.252 3.918 4.170 -0.000 0.000 0.242 17 I C 2.481 178.310 176.117 -0.480 0.000 1.088 17 I CA 0.489 61.503 61.300 -0.477 0.000 1.357 17 I CB -0.156 37.666 38.000 -0.296 0.000 1.051 17 I HN 0.002 nan 8.210 nan 0.000 0.409 18 L N 1.225 122.274 121.223 -0.289 0.000 2.042 18 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 18 L C 2.665 179.391 176.870 -0.240 0.000 1.076 18 L CA 1.823 56.525 54.840 -0.229 0.000 0.749 18 L CB -0.729 41.242 42.059 -0.148 0.000 0.893 18 L HN 0.124 nan 8.230 nan 0.000 0.432 19 R N -0.754 119.595 120.500 -0.251 0.000 2.081 19 R HA -0.152 4.188 4.340 -0.000 0.000 0.235 19 R C 2.220 178.370 176.300 -0.249 0.000 1.131 19 R CA 1.858 57.818 56.100 -0.234 0.000 0.960 19 R CB -0.345 29.786 30.300 -0.282 0.000 0.856 19 R HN 0.469 nan 8.270 nan 0.000 0.436 20 L N 0.238 121.273 121.223 -0.312 0.000 2.156 20 L HA -0.085 4.255 4.340 -0.000 0.000 0.208 20 L C 2.366 179.034 176.870 -0.337 0.000 1.095 20 L CA 0.733 55.411 54.840 -0.270 0.000 0.770 20 L CB -0.235 41.705 42.059 -0.198 0.000 0.914 20 L HN 0.247 nan 8.230 nan 0.000 0.439 21 I N 0.012 120.375 120.570 -0.345 0.000 2.179 21 I HA -0.288 3.882 4.170 -0.000 0.000 0.242 21 I C 2.462 178.475 176.117 -0.173 0.000 1.088 21 I CA 1.449 62.654 61.300 -0.158 0.000 1.357 21 I CB -0.183 37.728 38.000 -0.147 0.000 1.051 21 I HN 0.191 nan 8.210 nan 0.000 0.409 22 K N 0.440 120.727 120.400 -0.187 0.000 2.148 22 K HA -0.156 4.164 4.320 -0.000 0.000 0.204 22 K C 1.959 178.441 176.600 -0.196 0.000 1.050 22 K CA 1.110 57.308 56.287 -0.148 0.000 0.942 22 K CB -0.061 32.369 32.500 -0.117 0.000 0.724 22 K HN 0.370 nan 8.250 nan 0.000 0.446 23 E N 0.658 120.669 120.200 -0.314 0.000 2.072 23 E HA -0.183 4.167 4.350 -0.000 0.000 0.191 23 E C 1.977 178.210 176.600 -0.611 0.000 0.985 23 E CA 0.785 56.938 56.400 -0.411 0.000 0.801 23 E CB -0.026 29.402 29.700 -0.453 0.000 0.750 23 E HN 0.114 nan 8.360 nan 0.000 0.452 24 L N 1.036 121.735 121.223 -0.874 0.000 2.056 24 L HA -0.033 4.307 4.340 -0.000 0.000 0.207 24 L C 2.208 179.015 176.870 -0.106 0.000 1.078 24 L CA 1.882 56.370 54.840 -0.586 0.000 0.749 24 L CB -0.652 41.175 42.059 -0.386 0.000 0.901 24 L HN -0.014 nan 8.230 nan 0.000 0.433 25 A N -0.161 122.604 122.820 -0.091 0.000 1.908 25 A HA -0.283 4.037 4.320 -0.000 0.000 0.218 25 A C 2.462 180.057 177.584 0.018 0.000 1.181 25 A CA 2.073 54.116 52.037 0.010 0.000 0.627 25 A CB -0.694 18.303 19.000 -0.006 0.000 0.818 25 A HN 0.557 nan 8.150 nan 0.000 0.445 26 K N -1.668 118.708 120.400 -0.039 0.000 2.057 26 K HA -0.228 4.092 4.320 -0.000 0.000 0.207 26 K C 1.929 178.462 176.600 -0.112 0.000 1.049 26 K CA 1.834 58.087 56.287 -0.057 0.000 0.931 26 K CB -0.445 32.020 32.500 -0.059 0.000 0.714 26 K HN 0.490 nan 8.250 nan 0.000 0.440 27 Y N 1.701 121.897 120.300 -0.172 0.000 2.403 27 Y HA -0.115 4.435 4.550 0.000 0.000 0.291 27 Y C 0.726 176.546 175.900 -0.134 0.000 1.143 27 Y CA 1.598 59.608 58.100 -0.150 0.000 1.257 27 Y CB 0.177 38.664 38.460 0.046 0.000 0.984 27 Y HN 0.207 nan 8.280 nan 0.000 0.550 28 E N -0.931 119.375 120.200 0.177 0.000 2.451 28 E HA 0.015 4.365 4.350 -0.000 0.000 0.194 28 E C -0.750 176.016 176.600 0.276 0.000 1.027 28 E CA -0.058 56.579 56.400 0.394 0.000 0.914 28 E CB -0.057 29.891 29.700 0.413 0.000 1.054 28 E HN 0.517 nan 8.360 nan 0.000 0.461 29 Y N -0.495 119.857 120.300 0.086 0.000 3.589 29 Y HA -0.284 4.266 4.550 0.000 0.000 0.218 29 Y C 0.443 176.363 175.900 0.033 0.000 1.234 29 Y CA 0.752 58.853 58.100 0.002 0.000 1.576 29 Y CB -2.149 36.255 38.460 -0.092 0.000 1.487 29 Y HN 0.230 nan 8.280 nan 0.000 0.616 30 M N -1.297 118.382 119.600 0.133 0.000 3.859 30 M HA 0.101 4.581 4.480 -0.000 0.000 0.494 30 M C 1.288 177.622 176.300 0.055 0.000 1.804 30 M CA 0.002 55.364 55.300 0.102 0.000 0.670 30 M CB 0.735 33.410 32.600 0.123 0.000 1.466 30 M HN 0.295 nan 8.290 nan 0.000 0.548 31 E N 1.749 121.968 120.200 0.031 0.000 2.118 31 E HA -0.254 4.096 4.350 -0.000 0.000 0.195 31 E C 1.179 177.781 176.600 0.004 0.000 0.992 31 E CA 2.422 58.824 56.400 0.003 0.000 0.804 31 E CB 0.291 29.984 29.700 -0.012 0.000 0.741 31 E HN 0.703 nan 8.360 nan 0.000 0.458 32 D N -0.041 120.367 120.400 0.014 0.000 2.265 32 D HA -0.234 4.406 4.640 -0.000 0.000 0.208 32 D C 1.573 177.878 176.300 0.009 0.000 0.977 32 D CA 0.923 54.929 54.000 0.010 0.000 0.871 32 D CB -0.292 40.516 40.800 0.014 0.000 0.925 32 D HN 0.174 nan 8.370 nan 0.000 0.485 33 Q N 0.198 120.009 119.800 0.017 0.000 2.297 33 Q HA 0.055 4.395 4.340 -0.000 0.000 0.204 33 Q C 0.520 176.523 176.000 0.006 0.000 0.962 33 Q CA 0.247 56.060 55.803 0.017 0.000 0.879 33 Q CB -0.019 28.739 28.738 0.033 0.000 0.947 33 Q HN 0.321 nan 8.270 nan 0.000 0.462 34 V N 4.074 123.986 119.914 -0.003 0.000 2.390 34 V HA 0.006 4.126 4.120 -0.000 0.000 0.260 34 V C 1.353 177.434 176.094 -0.022 0.000 1.043 34 V CA 0.318 62.608 62.300 -0.016 0.000 1.047 34 V CB -0.418 31.386 31.823 -0.031 0.000 1.066 34 V HN 0.272 nan 8.190 nan 0.000 0.481 35 I N 1.874 122.431 120.570 -0.022 0.000 4.025 35 I HA 0.366 4.536 4.170 -0.000 0.000 0.336 35 I C 0.410 176.510 176.117 -0.029 0.000 1.390 35 I CA -0.145 61.141 61.300 -0.024 0.000 1.099 35 I CB 0.400 38.389 38.000 -0.019 0.000 1.049 35 I HN 0.381 nan 8.210 nan 0.000 0.394 36 L N 2.934 124.135 121.223 -0.036 0.000 2.417 36 L HA 0.392 4.732 4.340 -0.000 0.000 0.268 36 L C 0.729 177.575 176.870 -0.040 0.000 1.158 36 L CA 0.728 55.543 54.840 -0.040 0.000 0.819 36 L CB 1.234 43.261 42.059 -0.052 0.000 1.112 36 L HN 0.464 nan 8.230 nan 0.000 0.458 37 T N -0.707 113.829 114.554 -0.031 0.000 2.927 37 T HA 0.315 4.665 4.350 -0.000 0.000 0.286 37 T C 0.765 175.453 174.700 -0.021 0.000 1.040 37 T CA -0.236 61.846 62.100 -0.029 0.000 1.010 37 T CB 1.000 69.855 68.868 -0.020 0.000 1.177 37 T HN 0.698 nan 8.240 nan 0.000 0.546 38 E N 0.324 120.510 120.200 -0.024 0.000 2.118 38 E HA -0.198 4.152 4.350 -0.000 0.000 0.195 38 E C 1.953 178.561 176.600 0.013 0.000 0.992 38 E CA 1.225 57.615 56.400 -0.016 0.000 0.804 38 E CB -0.066 29.616 29.700 -0.030 0.000 0.741 38 E HN 0.676 nan 8.360 nan 0.000 0.458 39 K N 0.156 120.562 120.400 0.010 0.000 2.057 39 K HA -0.165 4.155 4.320 -0.000 0.000 0.207 39 K C 1.722 178.351 176.600 0.048 0.000 1.049 39 K CA 1.647 57.949 56.287 0.025 0.000 0.931 39 K CB 0.047 32.554 32.500 0.012 0.000 0.714 39 K HN 0.182 nan 8.250 nan 0.000 0.440 40 D N 0.958 121.380 120.400 0.036 0.000 2.104 40 D HA -0.192 4.448 4.640 -0.000 0.000 0.194 40 D C 2.019 178.387 176.300 0.113 0.000 0.994 40 D CA 1.096 55.123 54.000 0.046 0.000 0.830 40 D CB -0.205 40.600 40.800 0.009 0.000 0.959 40 D HN 0.219 nan 8.370 nan 0.000 0.452 41 L N 0.669 121.966 121.223 0.125 0.000 2.079 41 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 41 L C 2.619 179.726 176.870 0.394 0.000 1.081 41 L CA 1.208 56.201 54.840 0.255 0.000 0.752 41 L CB -0.321 41.837 42.059 0.164 0.000 0.896 41 L HN 0.052 nan 8.230 nan 0.000 0.433 42 Q N -0.375 119.585 119.800 0.266 0.000 2.049 42 Q HA -0.184 4.156 4.340 -0.000 0.000 0.198 42 Q C 2.093 178.259 176.000 0.277 0.000 0.971 42 Q CA 1.340 57.324 55.803 0.303 0.000 0.833 42 Q CB -0.061 28.746 28.738 0.114 0.000 0.896 42 Q HN 0.547 nan 8.270 nan 0.000 0.434 43 E N 0.776 121.082 120.200 0.176 0.000 2.106 43 E HA -0.169 4.181 4.350 -0.000 0.000 0.192 43 E C 1.273 177.968 176.600 0.158 0.000 0.984 43 E CA 1.062 57.545 56.400 0.139 0.000 0.806 43 E CB 0.053 29.809 29.700 0.093 0.000 0.750 43 E HN 0.345 nan 8.360 nan 0.000 0.458 44 D N -0.577 119.938 120.400 0.192 0.000 2.305 44 D HA -0.015 4.625 4.640 -0.000 0.000 0.206 44 D C 1.698 178.028 176.300 0.050 0.000 0.974 44 D CA 0.833 54.980 54.000 0.245 0.000 0.871 44 D CB 0.219 41.175 40.800 0.261 0.000 0.947 44 D HN 0.248 nan 8.370 nan 0.000 0.516 45 G N -1.173 107.545 108.800 -0.137 0.000 2.944 45 G HA2 0.070 4.030 3.960 -0.000 0.000 0.220 45 G HA3 0.070 4.030 3.960 -0.000 0.000 0.220 45 G C 0.472 174.639 174.900 -1.222 0.000 1.100 45 G CA -0.208 44.267 45.100 -1.043 0.000 0.780 45 G HN 0.095 nan 8.290 nan 0.000 0.539 46 F N 1.001 120.870 119.950 -0.134 0.000 2.791 46 F HA 0.435 4.962 4.527 -0.000 0.000 0.316 46 F C 1.327 177.094 175.800 -0.055 0.000 1.134 46 F CA -0.933 57.014 58.000 -0.089 0.000 1.222 46 F CB 0.919 39.893 39.000 -0.043 0.000 1.034 46 F HN 0.120 nan 8.300 nan 0.000 0.516 47 G N -0.316 108.485 108.800 0.001 0.000 2.606 47 G HA2 0.191 4.151 3.960 -0.000 0.000 0.262 47 G HA3 0.191 4.151 3.960 -0.000 0.000 0.262 47 G C 0.841 175.712 174.900 -0.047 0.000 1.394 47 G CA -0.193 44.921 45.100 0.024 0.000 1.044 47 G HN 0.016 nan 8.290 nan 0.000 0.553 48 E N -0.113 120.074 120.200 -0.022 0.000 2.110 48 E HA -0.080 4.270 4.350 -0.000 0.000 0.193 48 E C 0.107 176.440 176.600 -0.446 0.000 0.988 48 E CA 1.119 57.425 56.400 -0.157 0.000 0.804 48 E CB -0.064 29.630 29.700 -0.010 0.000 0.745 48 E HN 0.471 nan 8.360 nan 0.000 0.458 49 H N -0.303 118.671 119.070 -0.160 0.000 2.675 49 H HA 0.297 4.853 4.556 0.000 0.000 0.258 49 H C -2.364 172.703 175.328 -0.436 0.000 1.271 49 H CA -2.002 53.886 56.048 -0.266 0.000 1.462 49 H CB 0.635 30.229 29.762 -0.281 0.000 1.467 49 H HN -0.055 nan 8.280 nan 0.000 0.501 50 P HA -0.055 nan 4.420 nan 0.000 0.266 50 P C 0.037 176.998 177.300 -0.565 0.000 1.193 50 P CA 0.257 63.044 63.100 -0.521 0.000 0.770 50 P CB 0.695 31.946 31.700 -0.748 0.000 0.836 51 F N 0.990 120.743 119.950 -0.329 0.000 2.749 51 F HA 0.189 4.716 4.527 0.000 0.000 0.300 51 F C 0.726 176.449 175.800 -0.129 0.000 1.103 51 F CA 0.299 58.197 58.000 -0.170 0.000 1.342 51 F CB 0.056 39.017 39.000 -0.065 0.000 1.098 51 F HN 0.322 nan 8.300 nan 0.000 0.586 52 Y N -2.919 117.256 120.300 -0.208 0.000 2.689 52 Y HA 0.683 5.233 4.550 -0.000 0.000 0.333 52 Y C -1.621 173.890 175.900 -0.648 0.000 1.208 52 Y CA -2.109 55.858 58.100 -0.221 0.000 1.055 52 Y CB 0.807 39.263 38.460 -0.007 0.000 1.304 52 Y HN -0.103 nan 8.280 nan 0.000 0.455 53 H N -0.328 118.581 119.070 -0.269 0.000 2.806 53 H HA 0.771 5.327 4.556 -0.000 0.000 0.367 53 H C -1.392 173.814 175.328 -0.203 0.000 1.136 53 H CA -0.630 55.104 56.048 -0.523 0.000 1.178 53 H CB 1.992 31.110 29.762 -1.074 0.000 1.718 53 H HN 1.000 nan 8.280 nan 0.000 0.540 54 C N 2.990 122.408 119.300 0.197 0.000 2.712 54 C HA 0.571 5.031 4.460 -0.000 0.000 0.308 54 C C -0.674 174.522 174.990 0.344 0.000 1.201 54 C CA -0.792 58.440 59.018 0.358 0.000 1.554 54 C CB 1.014 29.035 27.740 0.468 0.000 2.117 54 C HN 0.592 nan 8.230 nan 0.000 0.480 55 L N 2.925 124.350 121.223 0.337 0.000 2.346 55 L HA 0.855 5.195 4.340 -0.000 0.000 0.276 55 L C -0.291 176.737 176.870 0.263 0.000 1.006 55 L CA -0.429 54.565 54.840 0.257 0.000 0.817 55 L CB 1.701 43.870 42.059 0.183 0.000 1.272 55 L HN 0.610 nan 8.230 nan 0.000 0.421 56 V N -0.277 119.767 119.914 0.216 0.000 3.001 56 V HA 0.938 5.058 4.120 -0.000 0.000 0.314 56 V C -0.376 175.802 176.094 0.140 0.000 1.099 56 V CA -0.810 61.607 62.300 0.196 0.000 0.989 56 V CB 1.829 33.740 31.823 0.148 0.000 1.040 56 V HN 0.786 nan 8.190 nan 0.000 0.434 57 A N 1.741 124.620 122.820 0.097 0.000 2.273 57 A HA 0.732 5.052 4.320 -0.000 0.000 0.315 57 A C -0.291 177.312 177.584 0.031 0.000 1.256 57 A CA -0.464 51.614 52.037 0.069 0.000 0.851 57 A CB 0.652 19.629 19.000 -0.039 0.000 1.172 57 A HN 1.007 nan 8.150 nan 0.000 0.508 58 E N 2.087 122.339 120.200 0.087 0.000 2.166 58 E HA 0.558 4.908 4.350 -0.000 0.000 0.275 58 E C -0.656 176.020 176.600 0.127 0.000 0.941 58 E CA -0.626 55.808 56.400 0.057 0.000 0.784 58 E CB 1.499 31.238 29.700 0.066 0.000 1.115 58 E HN 0.630 nan 8.360 nan 0.000 0.399 59 V N 1.409 121.393 119.914 0.117 0.000 2.881 59 V HA 0.653 4.773 4.120 -0.000 0.000 0.316 59 V C -2.544 173.736 176.094 0.311 0.000 1.070 59 V CA -2.537 59.887 62.300 0.208 0.000 0.976 59 V CB 1.090 33.034 31.823 0.201 0.000 1.038 59 V HN 0.631 nan 8.190 nan 0.000 0.446 60 P HA 0.203 nan 4.420 nan 0.000 0.271 60 P C 0.404 177.747 177.300 0.072 0.000 1.233 60 P CA -0.269 62.901 63.100 0.117 0.000 0.789 60 P CB 0.578 32.238 31.700 -0.067 0.000 0.951 61 K N 1.756 121.991 120.400 -0.275 0.000 2.074 61 K HA -0.240 4.080 4.320 -0.000 0.000 0.209 61 K C 1.403 177.669 176.600 -0.557 0.000 1.048 61 K CA 1.965 57.627 56.287 -1.043 0.000 0.926 61 K CB -0.683 31.313 32.500 -0.841 0.000 0.713 61 K HN 0.326 nan 8.250 nan 0.000 0.444 62 E N -0.671 119.375 120.200 -0.257 0.000 2.267 62 E HA -0.149 4.201 4.350 -0.000 0.000 0.197 62 E C 0.614 177.376 176.600 0.271 0.000 0.998 62 E CA 1.399 57.767 56.400 -0.053 0.000 0.830 62 E CB -0.115 29.535 29.700 -0.083 0.000 0.751 62 E HN 0.595 nan 8.360 nan 0.000 0.491 63 H N -1.925 117.181 119.070 0.061 0.000 2.567 63 H HA 0.088 4.644 4.556 0.000 0.000 0.267 63 H C -0.356 175.204 175.328 0.387 0.000 1.148 63 H CA -1.155 55.012 56.048 0.197 0.000 1.031 63 H CB 0.278 30.158 29.762 0.196 0.000 1.691 63 H HN 0.025 nan 8.280 nan 0.000 0.588 64 W N 3.032 124.444 121.300 0.188 0.000 2.089 64 W HA -0.004 4.656 4.660 -0.000 0.000 0.355 64 W C 1.219 177.833 176.519 0.158 0.000 1.305 64 W CA -0.535 56.881 57.345 0.118 0.000 1.281 64 W CB 0.216 29.710 29.460 0.056 0.000 1.183 64 W HN 0.051 nan 8.180 nan 0.000 0.604 65 T N -0.741 114.012 114.554 0.331 0.000 2.860 65 T HA 0.125 4.475 4.350 -0.000 0.000 0.299 65 T C -1.671 173.144 174.700 0.192 0.000 1.045 65 T CA -1.130 61.136 62.100 0.277 0.000 1.071 65 T CB 0.989 69.996 68.868 0.231 0.000 0.985 65 T HN 0.084 nan 8.240 nan 0.000 0.537 66 P HA -0.126 nan 4.420 nan 0.000 0.216 66 P C 1.079 178.404 177.300 0.042 0.000 1.154 66 P CA 1.196 64.350 63.100 0.090 0.000 0.865 66 P CB -0.032 31.714 31.700 0.076 0.000 0.789 67 E N -1.744 118.452 120.200 -0.006 0.000 2.409 67 E HA 0.132 4.482 4.350 -0.000 0.000 0.198 67 E C 1.361 177.789 176.600 -0.286 0.000 1.024 67 E CA 0.956 57.268 56.400 -0.146 0.000 0.861 67 E CB -0.850 28.736 29.700 -0.190 0.000 0.788 67 E HN 0.225 nan 8.360 nan 0.000 0.521 68 G N 0.742 109.460 108.800 -0.138 0.000 2.140 68 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.211 68 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.211 68 G C -0.504 174.253 174.900 -0.238 0.000 1.013 68 G CA -0.419 44.688 45.100 0.012 0.000 0.705 68 G HN 0.276 nan 8.290 nan 0.000 0.508 69 H N 0.486 119.499 119.070 -0.095 0.000 2.473 69 H HA 0.532 5.088 4.556 -0.000 0.000 0.327 69 H C 1.479 176.463 175.328 -0.573 0.000 1.105 69 H CA 0.183 56.033 56.048 -0.329 0.000 1.280 69 H CB 1.828 31.474 29.762 -0.193 0.000 1.450 69 H HN 0.316 nan 8.280 nan 0.000 0.492 70 S N 2.229 117.464 115.700 -0.776 0.000 2.517 70 S HA 0.091 4.561 4.470 -0.000 0.000 0.214 70 S C 0.747 175.134 174.600 -0.355 0.000 0.991 70 S CA -0.109 57.571 58.200 -0.866 0.000 0.906 70 S CB 0.373 62.950 63.200 -1.039 0.000 0.789 70 S HN 0.290 nan 8.310 nan 0.000 0.513 71 I N 3.707 124.112 120.570 -0.275 0.000 2.304 71 I HA 0.264 4.434 4.170 -0.000 0.000 0.291 71 I C 0.811 176.802 176.117 -0.210 0.000 1.018 71 I CA -0.676 60.512 61.300 -0.188 0.000 1.260 71 I CB 1.204 39.114 38.000 -0.149 0.000 1.390 71 I HN 0.219 nan 8.210 nan 0.000 0.475 72 V N 3.109 122.872 119.914 -0.252 0.000 3.380 72 V HA 0.746 4.866 4.120 -0.000 0.000 0.307 72 V C 0.457 176.451 176.094 -0.168 0.000 1.434 72 V CA 0.121 62.219 62.300 -0.337 0.000 1.075 72 V CB 0.306 31.611 31.823 -0.863 0.000 0.954 72 V HN 0.768 nan 8.190 nan 0.000 0.444 73 G N 0.505 109.287 108.800 -0.030 0.000 2.601 73 G HA2 0.669 4.629 3.960 -0.000 0.000 0.291 73 G HA3 0.669 4.629 3.960 -0.000 0.000 0.291 73 G C -1.586 173.504 174.900 0.317 0.000 1.456 73 G CA -0.136 45.021 45.100 0.094 0.000 0.804 73 G HN 1.074 nan 8.290 nan 0.000 0.499 74 F N -1.392 118.626 119.950 0.115 0.000 2.807 74 F HA 0.902 5.429 4.527 -0.000 0.000 0.316 74 F C -1.129 174.823 175.800 0.255 0.000 1.162 74 F CA -1.296 56.799 58.000 0.158 0.000 0.910 74 F CB 1.174 40.251 39.000 0.128 0.000 1.314 74 F HN 1.422 nan 8.300 nan 0.000 0.454 75 A N 3.098 125.851 122.820 -0.113 0.000 2.427 75 A HA 0.741 5.061 4.320 -0.000 0.000 0.298 75 A C -1.657 175.937 177.584 0.016 0.000 1.036 75 A CA -0.569 51.295 52.037 -0.288 0.000 0.701 75 A CB 1.688 20.505 19.000 -0.305 0.000 1.250 75 A HN 1.199 nan 8.150 nan 0.000 0.412 76 M N 3.413 123.003 119.600 -0.017 0.000 2.294 76 M HA 0.766 5.246 4.480 -0.000 0.000 0.335 76 M C -1.544 174.851 176.300 0.158 0.000 1.079 76 M CA -0.595 54.822 55.300 0.195 0.000 0.982 76 M CB 1.351 34.093 32.600 0.236 0.000 1.651 76 M HN 0.927 nan 8.290 nan 0.000 0.437 77 Y N 2.997 123.327 120.300 0.050 0.000 2.689 77 Y HA 0.830 5.380 4.550 -0.000 0.000 0.333 77 Y C -2.146 173.731 175.900 -0.038 0.000 1.190 77 Y CA -1.255 56.747 58.100 -0.163 0.000 1.063 77 Y CB 1.036 39.332 38.460 -0.273 0.000 1.294 77 Y HN 0.751 nan 8.280 nan 0.000 0.466 78 Y N -1.565 118.753 120.300 0.030 0.000 2.677 78 Y HA 0.726 5.276 4.550 -0.000 0.000 0.334 78 Y C -2.179 173.622 175.900 -0.165 0.000 1.196 78 Y CA -2.409 55.611 58.100 -0.133 0.000 1.059 78 Y CB 0.886 39.365 38.460 0.031 0.000 1.315 78 Y HN 0.519 nan 8.280 nan 0.000 0.455 79 F N 1.403 121.630 119.950 0.461 0.000 2.394 79 F HA 0.695 5.222 4.527 -0.000 0.000 0.340 79 F C 0.656 176.651 175.800 0.325 0.000 1.105 79 F CA -0.328 57.863 58.000 0.318 0.000 1.124 79 F CB 1.921 41.057 39.000 0.227 0.000 1.145 79 F HN 0.692 nan 8.300 nan 0.000 0.505 80 T N -0.764 114.039 114.554 0.416 0.000 2.910 80 T HA 0.615 4.965 4.350 -0.000 0.000 0.287 80 T C -1.764 173.110 174.700 0.290 0.000 1.050 80 T CA -0.842 61.437 62.100 0.299 0.000 1.011 80 T CB 1.844 70.831 68.868 0.198 0.000 1.195 80 T HN 0.447 nan 8.240 nan 0.000 0.540 81 Y N 0.339 120.672 120.300 0.055 0.000 2.442 81 Y HA 0.506 5.056 4.550 -0.000 0.000 0.344 81 Y C -1.099 174.788 175.900 -0.023 0.000 0.976 81 Y CA -1.041 57.072 58.100 0.022 0.000 1.040 81 Y CB 1.886 40.361 38.460 0.026 0.000 1.228 81 Y HN 0.866 nan 8.280 nan 0.000 0.451 82 D N 7.307 127.478 120.400 -0.383 0.000 2.344 82 D HA 0.268 4.908 4.640 -0.000 0.000 0.239 82 D C -2.057 174.034 176.300 -0.347 0.000 1.064 82 D CA -2.186 51.636 54.000 -0.297 0.000 0.829 82 D CB 2.725 43.373 40.800 -0.252 0.000 1.129 82 D HN 0.335 nan 8.370 nan 0.000 0.506 83 P HA -0.063 nan 4.420 nan 0.000 0.225 83 P C 0.787 178.251 177.300 0.273 0.000 1.148 83 P CA 0.649 63.820 63.100 0.117 0.000 0.779 83 P CB 0.187 31.996 31.700 0.182 0.000 0.780 84 W N 0.594 121.847 121.300 -0.078 0.000 2.704 84 W HA 0.256 4.916 4.660 -0.000 0.000 0.266 84 W C 2.262 178.733 176.519 -0.079 0.000 1.266 84 W CA 0.144 57.457 57.345 -0.053 0.000 1.377 84 W CB -0.764 28.679 29.460 -0.028 0.000 1.082 84 W HN 0.007 nan 8.180 nan 0.000 0.608 85 I N -3.993 116.616 120.570 0.065 0.000 4.433 85 I HA 0.644 4.814 4.170 -0.000 0.000 0.322 85 I C 1.045 177.069 176.117 -0.154 0.000 1.284 85 I CA 0.708 61.996 61.300 -0.020 0.000 1.269 85 I CB 0.208 38.208 38.000 0.000 0.000 1.219 85 I HN -0.032 nan 8.210 nan 0.000 0.436 86 G N 2.122 110.675 108.800 -0.412 0.000 2.337 86 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.197 86 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.197 86 G C -1.121 173.403 174.900 -0.626 0.000 1.238 86 G CA -0.669 44.048 45.100 -0.638 0.000 1.119 86 G HN 0.274 nan 8.290 nan 0.000 0.514 87 K N 0.128 120.424 120.400 -0.174 0.000 2.448 87 K HA 0.474 4.794 4.320 -0.000 0.000 0.278 87 K C -0.079 176.525 176.600 0.006 0.000 1.009 87 K CA 0.447 56.771 56.287 0.061 0.000 0.995 87 K CB 0.348 32.917 32.500 0.116 0.000 0.917 87 K HN 0.414 nan 8.250 nan 0.000 0.481 88 L N 3.303 124.572 121.223 0.077 0.000 2.388 88 L HA 0.480 4.820 4.340 -0.000 0.000 0.264 88 L C -0.856 176.129 176.870 0.192 0.000 0.998 88 L CA -1.068 53.782 54.840 0.016 0.000 0.817 88 L CB 1.747 43.699 42.059 -0.178 0.000 1.338 88 L HN 0.510 nan 8.230 nan 0.000 0.414 89 L N 1.908 123.206 121.223 0.125 0.000 2.282 89 L HA 0.445 4.785 4.340 -0.000 0.000 0.288 89 L C -1.471 175.399 176.870 0.001 0.000 1.033 89 L CA -0.423 54.484 54.840 0.112 0.000 0.807 89 L CB 1.112 43.189 42.059 0.029 0.000 1.209 89 L HN 0.522 nan 8.230 nan 0.000 0.423 90 Y N 5.674 125.866 120.300 -0.180 0.000 2.342 90 Y HA 0.407 4.957 4.550 -0.000 0.000 0.338 90 Y C -0.737 174.968 175.900 -0.325 0.000 0.965 90 Y CA -0.719 57.235 58.100 -0.243 0.000 1.159 90 Y CB 1.603 39.850 38.460 -0.355 0.000 1.157 90 Y HN 0.573 nan 8.280 nan 0.000 0.486 91 L N 6.235 127.096 121.223 -0.602 0.000 2.261 91 L HA 0.334 4.674 4.340 -0.000 0.000 0.289 91 L C 0.632 177.241 176.870 -0.436 0.000 1.059 91 L CA 0.288 54.872 54.840 -0.427 0.000 0.816 91 L CB 0.895 42.695 42.059 -0.432 0.000 1.191 91 L HN 0.815 nan 8.230 nan 0.000 0.431 92 E N 2.665 122.756 120.200 -0.181 0.000 2.045 92 E HA 0.060 4.410 4.350 -0.000 0.000 0.190 92 E C -0.412 176.225 176.600 0.062 0.000 0.968 92 E CA 1.085 57.523 56.400 0.064 0.000 0.813 92 E CB 0.308 30.154 29.700 0.242 0.000 0.780 92 E HN 0.729 nan 8.360 nan 0.000 0.455 93 D N -1.364 119.042 120.400 0.009 0.000 2.619 93 D HA 0.351 4.991 4.640 -0.000 0.000 0.241 93 D C -1.724 174.452 176.300 -0.206 0.000 1.087 93 D CA -0.500 53.479 54.000 -0.036 0.000 0.851 93 D CB 1.271 42.106 40.800 0.060 0.000 1.474 93 D HN -0.004 nan 8.370 nan 0.000 0.478 94 F N 3.771 123.499 119.950 -0.370 0.000 2.689 94 F HA 0.583 5.110 4.527 -0.000 0.000 0.332 94 F C -2.286 173.367 175.800 -0.245 0.000 1.209 94 F CA -1.318 56.438 58.000 -0.408 0.000 1.028 94 F CB 0.673 39.540 39.000 -0.222 0.000 1.291 94 F HN 0.234 nan 8.300 nan 0.000 0.500 95 F N 5.801 125.507 119.950 -0.406 0.000 2.650 95 F HA 0.747 5.274 4.527 -0.000 0.000 0.310 95 F C -2.133 173.537 175.800 -0.217 0.000 1.112 95 F CA -0.679 57.111 58.000 -0.350 0.000 0.986 95 F CB 1.677 40.639 39.000 -0.063 0.000 1.285 95 F HN 0.212 nan 8.300 nan 0.000 0.440 96 V N 6.236 125.418 119.914 -1.221 0.000 2.656 96 V HA 0.385 4.505 4.120 -0.000 0.000 0.307 96 V C 0.030 175.434 176.094 -1.150 0.000 1.051 96 V CA -0.905 60.885 62.300 -0.851 0.000 0.893 96 V CB 2.048 33.520 31.823 -0.584 0.000 0.999 96 V HN 0.827 nan 8.190 nan 0.000 0.426 97 M N 2.234 121.524 119.600 -0.516 0.000 2.251 97 M HA 0.015 4.495 4.480 -0.000 0.000 0.343 97 M C 1.800 178.042 176.300 -0.096 0.000 1.245 97 M CA 0.562 55.760 55.300 -0.171 0.000 1.061 97 M CB 0.538 33.209 32.600 0.119 0.000 1.723 97 M HN 0.907 nan 8.290 nan 0.000 0.449 98 S N 1.711 117.394 115.700 -0.028 0.000 2.378 98 S HA -0.212 4.258 4.470 -0.000 0.000 0.229 98 S C 1.130 175.738 174.600 0.014 0.000 1.052 98 S CA 2.228 60.425 58.200 -0.006 0.000 1.084 98 S CB -0.164 63.078 63.200 0.069 0.000 0.950 98 S HN 0.788 nan 8.310 nan 0.000 0.440 99 D N -0.760 119.663 120.400 0.039 0.000 2.371 99 D HA 0.029 4.669 4.640 -0.000 0.000 0.221 99 D C 0.531 176.707 176.300 -0.207 0.000 0.986 99 D CA 0.662 54.600 54.000 -0.102 0.000 0.899 99 D CB -0.125 40.539 40.800 -0.226 0.000 0.902 99 D HN 0.636 nan 8.370 nan 0.000 0.530 100 Y N -0.126 120.194 120.300 0.034 0.000 2.481 100 Y HA 0.256 4.806 4.550 -0.000 0.000 0.247 100 Y C 0.789 176.788 175.900 0.166 0.000 1.151 100 Y CA -0.475 57.643 58.100 0.030 0.000 1.238 100 Y CB 0.474 38.846 38.460 -0.148 0.000 1.179 100 Y HN -0.323 nan 8.280 nan 0.000 0.524 101 R N -0.058 120.530 120.500 0.147 0.000 2.582 101 R HA 0.419 4.759 4.340 -0.000 0.000 0.271 101 R C 1.115 177.411 176.300 -0.007 0.000 1.078 101 R CA 0.653 56.739 56.100 -0.024 0.000 1.127 101 R CB 0.362 30.556 30.300 -0.176 0.000 1.038 101 R HN 0.387 nan 8.270 nan 0.000 0.500 102 G N 0.975 109.718 108.800 -0.095 0.000 2.143 102 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.249 102 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.249 102 G C 0.180 174.905 174.900 -0.292 0.000 0.981 102 G CA -0.090 44.892 45.100 -0.195 0.000 0.665 102 G HN 0.576 nan 8.290 nan 0.000 0.528 103 F N 0.012 119.951 119.950 -0.018 0.000 2.706 103 F HA 0.448 4.975 4.527 -0.000 0.000 0.308 103 F C 2.004 177.884 175.800 0.133 0.000 1.095 103 F CA 0.781 58.820 58.000 0.065 0.000 1.244 103 F CB 1.092 40.147 39.000 0.092 0.000 1.063 103 F HN 0.755 nan 8.300 nan 0.000 0.582 104 G N 0.357 109.277 108.800 0.200 0.000 2.163 104 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.213 104 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.213 104 G C 1.092 176.070 174.900 0.129 0.000 0.991 104 G CA 0.317 45.551 45.100 0.223 0.000 0.653 104 G HN 0.326 nan 8.290 nan 0.000 0.518 105 I N 1.100 121.530 120.570 -0.234 0.000 2.163 105 I HA -0.019 4.151 4.170 -0.000 0.000 0.240 105 I C 2.992 179.045 176.117 -0.106 0.000 1.081 105 I CA 1.824 62.798 61.300 -0.543 0.000 1.353 105 I CB -0.502 37.086 38.000 -0.687 0.000 1.054 105 I HN 0.251 nan 8.210 nan 0.000 0.407 106 G N -0.082 108.678 108.800 -0.065 0.000 2.442 106 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.219 106 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.219 106 G C 1.761 176.889 174.900 0.379 0.000 1.141 106 G CA 1.009 46.184 45.100 0.125 0.000 0.763 106 G HN 0.352 nan 8.290 nan 0.000 0.554 107 S N 0.334 116.224 115.700 0.316 0.000 2.355 107 S HA -0.075 4.395 4.470 -0.000 0.000 0.222 107 S C 2.197 176.909 174.600 0.186 0.000 1.031 107 S CA 1.455 59.818 58.200 0.271 0.000 0.993 107 S CB -0.186 63.138 63.200 0.208 0.000 0.859 107 S HN 0.424 nan 8.310 nan 0.000 0.453 108 E N 1.477 121.803 120.200 0.210 0.000 2.077 108 E HA -0.040 4.310 4.350 -0.000 0.000 0.193 108 E C 1.790 178.474 176.600 0.140 0.000 0.989 108 E CA 0.965 57.491 56.400 0.210 0.000 0.800 108 E CB -0.399 29.538 29.700 0.395 0.000 0.746 108 E HN 0.522 nan 8.360 nan 0.000 0.452 109 I N 0.020 120.670 120.570 0.133 0.000 2.226 109 I HA -0.281 3.889 4.170 -0.000 0.000 0.245 109 I C 2.306 178.374 176.117 -0.082 0.000 1.100 109 I CA 0.902 62.227 61.300 0.042 0.000 1.374 109 I CB -0.261 37.786 38.000 0.077 0.000 1.057 109 I HN 0.155 nan 8.210 nan 0.000 0.413 110 L N 0.638 121.829 121.223 -0.052 0.000 2.131 110 L HA -0.235 4.105 4.340 -0.000 0.000 0.210 110 L C 2.653 179.474 176.870 -0.082 0.000 1.092 110 L CA 1.340 56.107 54.840 -0.122 0.000 0.759 110 L CB -0.430 41.620 42.059 -0.016 0.000 0.903 110 L HN 0.258 nan 8.230 nan 0.000 0.435 111 K N 0.341 120.730 120.400 -0.017 0.000 2.026 111 K HA -0.202 4.118 4.320 -0.000 0.000 0.208 111 K C 1.775 178.355 176.600 -0.033 0.000 1.048 111 K CA 1.922 58.202 56.287 -0.011 0.000 0.929 111 K CB 0.017 32.534 32.500 0.029 0.000 0.713 111 K HN 0.239 nan 8.250 nan 0.000 0.439 112 N N 0.732 119.415 118.700 -0.028 0.000 2.120 112 N HA -0.122 4.618 4.740 -0.000 0.000 0.188 112 N C 1.754 177.197 175.510 -0.111 0.000 1.024 112 N CA 1.166 54.192 53.050 -0.040 0.000 0.852 112 N CB -0.104 38.379 38.487 -0.008 0.000 1.003 112 N HN 0.115 nan 8.380 nan 0.000 0.424 113 L N -0.020 121.091 121.223 -0.187 0.000 2.012 113 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 113 L C 2.151 178.886 176.870 -0.224 0.000 1.073 113 L CA 1.038 55.690 54.840 -0.314 0.000 0.748 113 L CB -0.423 41.399 42.059 -0.394 0.000 0.891 113 L HN 0.168 nan 8.230 nan 0.000 0.431 114 S N -0.767 114.845 115.700 -0.147 0.000 2.383 114 S HA -0.238 4.232 4.470 -0.000 0.000 0.229 114 S C 1.902 176.463 174.600 -0.065 0.000 1.030 114 S CA 1.249 59.395 58.200 -0.091 0.000 1.002 114 S CB -0.233 62.930 63.200 -0.061 0.000 0.829 114 S HN 0.472 nan 8.310 nan 0.000 0.467 115 Q N 0.262 120.026 119.800 -0.060 0.000 2.119 115 Q HA -0.027 4.313 4.340 -0.000 0.000 0.201 115 Q C 2.252 178.232 176.000 -0.033 0.000 0.972 115 Q CA 1.094 56.876 55.803 -0.036 0.000 0.847 115 Q CB -0.292 28.431 28.738 -0.024 0.000 0.903 115 Q HN 0.369 nan 8.270 nan 0.000 0.433 116 V N 1.041 120.920 119.914 -0.059 0.000 2.358 116 V HA -0.266 3.854 4.120 -0.000 0.000 0.246 116 V C 2.287 178.395 176.094 0.024 0.000 1.047 116 V CA 1.806 64.092 62.300 -0.023 0.000 1.035 116 V CB -0.916 30.841 31.823 -0.110 0.000 0.658 116 V HN 0.387 nan 8.190 nan 0.000 0.452 117 A N -0.361 122.452 122.820 -0.012 0.000 1.902 117 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 117 A C 2.211 179.803 177.584 0.013 0.000 1.181 117 A CA 2.065 54.121 52.037 0.032 0.000 0.623 117 A CB -0.438 18.554 19.000 -0.013 0.000 0.818 117 A HN 0.415 nan 8.150 nan 0.000 0.443 118 M N -0.319 119.277 119.600 -0.007 0.000 2.200 118 M HA -0.060 4.420 4.480 -0.000 0.000 0.265 118 M C 1.888 178.178 176.300 -0.015 0.000 1.066 118 M CA 1.435 56.728 55.300 -0.010 0.000 1.127 118 M CB -1.190 31.403 32.600 -0.012 0.000 1.379 118 M HN 0.400 nan 8.290 nan 0.000 0.420 119 K N -0.521 119.870 120.400 -0.016 0.000 2.097 119 K HA -0.091 4.229 4.320 -0.000 0.000 0.206 119 K C 1.814 178.386 176.600 -0.047 0.000 1.049 119 K CA 1.219 57.492 56.287 -0.024 0.000 0.933 119 K CB -0.147 32.344 32.500 -0.016 0.000 0.717 119 K HN 0.305 nan 8.250 nan 0.000 0.442 120 C N 0.576 119.838 119.300 -0.063 0.000 2.613 120 C HA 0.220 4.680 4.460 -0.000 0.000 0.273 120 C C 0.157 175.084 174.990 -0.105 0.000 1.304 120 C CA -0.434 58.496 59.018 -0.147 0.000 1.702 120 C CB -1.307 26.235 27.740 -0.331 0.000 1.792 120 C HN 0.492 nan 8.230 nan 0.000 0.588 121 R N -1.184 119.286 120.500 -0.049 0.000 3.422 121 R HA -0.180 4.160 4.340 -0.000 0.000 0.267 121 R C -0.231 176.060 176.300 -0.015 0.000 1.074 121 R CA 0.147 56.231 56.100 -0.028 0.000 0.718 121 R CB -2.614 27.669 30.300 -0.028 0.000 1.157 121 R HN 0.525 nan 8.270 nan 0.000 0.440 122 C N 0.543 119.844 119.300 0.003 0.000 2.593 122 C HA 0.141 4.601 4.460 -0.000 0.000 0.409 122 C C 2.262 177.254 174.990 0.004 0.000 1.304 122 C CA 0.191 59.222 59.018 0.023 0.000 2.007 122 C CB 1.297 29.086 27.740 0.082 0.000 2.614 122 C HN 0.694 nan 8.230 nan 0.000 0.585 123 S N 1.250 116.942 115.700 -0.013 0.000 2.461 123 S HA 0.043 4.513 4.470 -0.000 0.000 0.228 123 S C 0.581 175.180 174.600 -0.001 0.000 1.005 123 S CA 0.724 58.918 58.200 -0.011 0.000 0.942 123 S CB -0.003 63.184 63.200 -0.022 0.000 0.776 123 S HN 0.864 nan 8.310 nan 0.000 0.514 124 S N -0.622 115.068 115.700 -0.017 0.000 2.615 124 S HA 0.565 5.035 4.470 -0.000 0.000 0.268 124 S C -1.806 172.784 174.600 -0.017 0.000 1.146 124 S CA -0.890 57.316 58.200 0.010 0.000 0.818 124 S CB 1.338 64.581 63.200 0.072 0.000 1.111 124 S HN 0.456 nan 8.310 nan 0.000 0.465 125 M N 3.013 122.654 119.600 0.069 0.000 2.190 125 M HA 0.521 5.001 4.480 -0.000 0.000 0.312 125 M C -1.507 174.941 176.300 0.247 0.000 0.990 125 M CA -0.291 55.052 55.300 0.073 0.000 0.927 125 M CB 1.107 33.733 32.600 0.044 0.000 1.571 125 M HN 0.877 nan 8.290 nan 0.000 0.427 126 H N 4.431 123.486 119.070 -0.025 0.000 2.616 126 H HA 0.811 5.367 4.556 -0.000 0.000 0.353 126 H C -1.462 173.673 175.328 -0.321 0.000 1.170 126 H CA -0.754 55.192 56.048 -0.170 0.000 1.212 126 H CB 1.751 31.494 29.762 -0.030 0.000 1.653 126 H HN 0.675 nan 8.280 nan 0.000 0.537 127 F N -0.902 118.827 119.950 -0.367 0.000 2.746 127 F HA 0.374 4.901 4.527 -0.000 0.000 0.311 127 F C -2.266 173.361 175.800 -0.288 0.000 1.135 127 F CA -1.194 56.496 58.000 -0.517 0.000 0.954 127 F CB 0.578 39.269 39.000 -0.515 0.000 1.276 127 F HN 0.224 nan 8.300 nan 0.000 0.440 128 L N 2.127 123.340 121.223 -0.016 0.000 2.416 128 L HA 0.919 5.259 4.340 -0.000 0.000 0.262 128 L C -0.716 176.185 176.870 0.052 0.000 1.093 128 L CA -1.463 53.375 54.840 -0.003 0.000 0.801 128 L CB 1.757 43.863 42.059 0.077 0.000 1.191 128 L HN 0.624 nan 8.230 nan 0.000 0.459 129 V N 0.526 120.444 119.914 0.006 0.000 2.789 129 V HA 0.308 4.428 4.120 -0.000 0.000 0.300 129 V C -0.111 175.924 176.094 -0.099 0.000 1.184 129 V CA -0.968 61.341 62.300 0.014 0.000 0.930 129 V CB 1.687 33.559 31.823 0.082 0.000 1.041 129 V HN 0.858 nan 8.190 nan 0.000 0.430 130 A N 3.089 125.768 122.820 -0.234 0.000 2.561 130 A HA 0.219 4.539 4.320 -0.000 0.000 0.251 130 A C 1.443 178.731 177.584 -0.492 0.000 1.062 130 A CA 0.726 52.484 52.037 -0.465 0.000 0.761 130 A CB -0.027 18.365 19.000 -1.014 0.000 0.986 130 A HN 1.162 nan 8.150 nan 0.000 0.510 131 E N 3.196 123.257 120.200 -0.231 0.000 2.147 131 E HA -0.277 4.073 4.350 -0.000 0.000 0.199 131 E C 1.340 177.923 176.600 -0.027 0.000 1.005 131 E CA 1.834 58.190 56.400 -0.075 0.000 0.810 131 E CB -0.428 29.296 29.700 0.039 0.000 0.736 131 E HN 0.976 nan 8.360 nan 0.000 0.460 132 W N 1.228 122.582 121.300 0.089 0.000 2.584 132 W HA 0.134 4.793 4.660 -0.000 0.000 0.264 132 W C 0.925 177.508 176.519 0.106 0.000 1.264 132 W CA -0.115 57.279 57.345 0.082 0.000 1.306 132 W CB -0.798 28.704 29.460 0.069 0.000 1.110 132 W HN -0.095 nan 8.180 nan 0.000 0.606 133 N N 2.972 121.419 118.700 -0.422 0.000 3.117 133 N HA -0.106 4.634 4.740 -0.000 0.000 0.323 133 N C 1.155 176.681 175.510 0.028 0.000 1.245 133 N CA 0.484 53.382 53.050 -0.253 0.000 1.191 133 N CB -0.112 38.056 38.487 -0.532 0.000 1.451 133 N HN 0.153 nan 8.380 nan 0.000 0.555 134 E N 1.212 121.490 120.200 0.130 0.000 2.070 134 E HA -0.127 4.223 4.350 -0.000 0.000 0.197 134 E C -1.003 175.667 176.600 0.116 0.000 1.004 134 E CA 1.609 58.081 56.400 0.120 0.000 0.805 134 E CB -0.575 29.203 29.700 0.130 0.000 0.744 134 E HN 0.383 nan 8.360 nan 0.000 0.451 135 P HA -0.123 nan 4.420 nan 0.000 0.214 135 P C 1.377 178.717 177.300 0.068 0.000 1.163 135 P CA 2.043 65.199 63.100 0.093 0.000 0.889 135 P CB -0.079 31.682 31.700 0.102 0.000 0.790 136 S N -0.835 114.887 115.700 0.037 0.000 2.368 136 S HA -0.125 4.345 4.470 -0.000 0.000 0.225 136 S C 1.925 176.614 174.600 0.148 0.000 1.030 136 S CA 1.043 59.216 58.200 -0.045 0.000 0.999 136 S CB -1.181 61.974 63.200 -0.074 0.000 0.844 136 S HN 0.091 nan 8.310 nan 0.000 0.459 137 I N 2.397 123.099 120.570 0.220 0.000 2.145 137 I HA -0.283 3.887 4.170 -0.000 0.000 0.244 137 I C 2.008 178.274 176.117 0.248 0.000 1.075 137 I CA 1.170 62.641 61.300 0.285 0.000 1.332 137 I CB -0.564 37.531 38.000 0.158 0.000 1.033 137 I HN 0.276 nan 8.210 nan 0.000 0.410 138 N N 0.574 119.374 118.700 0.167 0.000 2.244 138 N HA -0.186 4.554 4.740 -0.000 0.000 0.183 138 N C 1.720 177.307 175.510 0.129 0.000 1.016 138 N CA 1.130 54.257 53.050 0.129 0.000 0.866 138 N CB -0.543 38.002 38.487 0.096 0.000 0.980 138 N HN 0.320 nan 8.380 nan 0.000 0.430 139 F N 1.121 121.055 119.950 -0.027 0.000 2.102 139 F HA -0.217 4.310 4.527 -0.000 0.000 0.298 139 F C 1.893 177.675 175.800 -0.031 0.000 1.105 139 F CA 1.381 59.318 58.000 -0.105 0.000 1.239 139 F CB -0.455 38.374 39.000 -0.285 0.000 0.991 139 F HN -0.088 nan 8.300 nan 0.000 0.474 140 Y N 0.894 121.280 120.300 0.143 0.000 2.163 140 Y HA -0.154 4.396 4.550 -0.000 0.000 0.288 140 Y C 2.491 178.408 175.900 0.028 0.000 1.136 140 Y CA 1.710 59.865 58.100 0.092 0.000 1.147 140 Y CB -1.004 37.655 38.460 0.331 0.000 0.987 140 Y HN -0.005 nan 8.280 nan 0.000 0.509 141 K N 0.130 120.665 120.400 0.226 0.000 2.044 141 K HA -0.216 4.104 4.320 -0.000 0.000 0.210 141 K C 1.957 178.581 176.600 0.039 0.000 1.049 141 K CA 1.724 58.078 56.287 0.113 0.000 0.927 141 K CB -0.311 32.243 32.500 0.091 0.000 0.713 141 K HN 0.296 nan 8.250 nan 0.000 0.443 142 R N 0.570 121.065 120.500 -0.010 0.000 2.341 142 R HA -0.075 4.265 4.340 -0.000 0.000 0.213 142 R C 0.931 177.181 176.300 -0.083 0.000 1.082 142 R CA 0.745 56.812 56.100 -0.055 0.000 1.017 142 R CB -0.059 30.186 30.300 -0.091 0.000 0.860 142 R HN 0.142 nan 8.270 nan 0.000 0.473 143 R N -0.567 119.887 120.500 -0.075 0.000 2.700 143 R HA 0.167 4.507 4.340 -0.000 0.000 0.377 143 R C 0.481 176.785 176.300 0.007 0.000 1.130 143 R CA 0.317 56.376 56.100 -0.068 0.000 1.055 143 R CB 1.307 31.520 30.300 -0.145 0.000 1.387 143 R HN 0.294 nan 8.270 nan 0.000 0.580 144 G N 0.617 109.428 108.800 0.019 0.000 2.217 144 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.246 144 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.246 144 G C 0.435 175.364 174.900 0.049 0.000 0.990 144 G CA -0.063 45.055 45.100 0.030 0.000 0.627 144 G HN 0.540 nan 8.290 nan 0.000 0.522 145 A N -0.100 122.779 122.820 0.098 0.000 2.561 145 A HA 0.617 4.937 4.320 -0.000 0.000 0.234 145 A C 0.720 178.304 177.584 0.001 0.000 1.055 145 A CA 1.757 53.849 52.037 0.093 0.000 0.756 145 A CB 0.493 19.639 19.000 0.244 0.000 0.986 145 A HN 1.798 nan 8.150 nan 0.000 0.505 146 S N 0.669 116.316 115.700 -0.089 0.000 2.607 146 S HA 0.477 4.947 4.470 -0.000 0.000 0.273 146 S C -1.009 173.493 174.600 -0.163 0.000 1.148 146 S CA -0.876 57.269 58.200 -0.091 0.000 0.833 146 S CB 1.103 64.263 63.200 -0.067 0.000 1.130 146 S HN 0.739 nan 8.310 nan 0.000 0.470 147 D N 1.323 121.651 120.400 -0.120 0.000 2.383 147 D HA 0.544 5.184 4.640 -0.000 0.000 0.248 147 D C -0.189 176.026 176.300 -0.141 0.000 1.170 147 D CA -0.049 53.870 54.000 -0.135 0.000 0.977 147 D CB 0.785 41.539 40.800 -0.077 0.000 1.120 147 D HN 0.415 nan 8.370 nan 0.000 0.481 154 W N -0.330 120.984 121.300 0.022 0.000 3.564 154 W HA 0.806 5.466 4.660 0.000 0.000 0.499 154 W C 0.386 176.953 176.519 0.080 0.000 1.284 154 W CA -0.739 56.634 57.345 0.047 0.000 0.898 154 W CB 0.894 30.379 29.460 0.040 0.000 2.588 154 W HN 0.429 nan 8.180 nan 0.000 0.680 155 R N 1.385 122.162 120.500 0.462 0.000 2.507 155 R HA 0.363 4.703 4.340 -0.000 0.000 0.298 155 R C -1.353 175.225 176.300 0.464 0.000 1.087 155 R CA -0.971 55.359 56.100 0.383 0.000 0.917 155 R CB 1.265 31.849 30.300 0.474 0.000 1.173 155 R HN 0.153 nan 8.270 nan 0.000 0.472 156 L N 4.065 125.434 121.223 0.243 0.000 2.477 156 L HA 0.296 4.636 4.340 -0.000 0.000 0.272 156 L C -1.203 175.747 176.870 0.133 0.000 1.157 156 L CA 0.910 55.868 54.840 0.196 0.000 0.889 156 L CB -0.125 41.987 42.059 0.088 0.000 1.158 156 L HN 0.434 nan 8.230 nan 0.000 0.473 157 F N 4.557 124.538 119.950 0.050 0.000 2.575 157 F HA 0.662 5.189 4.527 -0.000 0.000 0.330 157 F C -0.036 175.782 175.800 0.030 0.000 1.056 157 F CA -0.666 57.358 58.000 0.040 0.000 0.964 157 F CB 1.715 40.739 39.000 0.040 0.000 1.258 157 F HN 0.475 nan 8.300 nan 0.000 0.484 158 K N 0.490 121.010 120.400 0.201 0.000 2.533 158 K HA 0.790 5.110 4.320 -0.000 0.000 0.272 158 K C -1.913 174.771 176.600 0.140 0.000 0.985 158 K CA -0.777 55.587 56.287 0.129 0.000 0.876 158 K CB 2.531 35.076 32.500 0.075 0.000 1.452 158 K HN 0.620 nan 8.250 nan 0.000 0.439 159 I N 2.208 122.851 120.570 0.122 0.000 2.517 159 I HA 0.173 4.343 4.170 -0.000 0.000 0.280 159 I C -0.795 175.416 176.117 0.157 0.000 1.061 159 I CA -0.884 60.509 61.300 0.154 0.000 1.091 159 I CB 1.666 39.736 38.000 0.117 0.000 1.205 159 I HN 0.647 nan 8.210 nan 0.000 0.459 160 D N 5.426 125.945 120.400 0.199 0.000 2.362 160 D HA 0.001 4.641 4.640 -0.000 0.000 0.238 160 D C 1.271 177.606 176.300 0.058 0.000 1.212 160 D CA 0.077 54.137 54.000 0.100 0.000 0.902 160 D CB 1.194 42.032 40.800 0.062 0.000 1.180 160 D HN 0.579 nan 8.370 nan 0.000 0.445 161 K N 0.571 120.971 120.400 -0.001 0.000 2.281 161 K HA -0.211 4.109 4.320 -0.000 0.000 0.203 161 K C 1.519 178.083 176.600 -0.059 0.000 1.046 161 K CA 1.228 57.502 56.287 -0.021 0.000 0.938 161 K CB 0.032 32.511 32.500 -0.035 0.000 0.737 161 K HN 0.433 nan 8.250 nan 0.000 0.458 162 E N 0.486 120.601 120.200 -0.141 0.000 2.058 162 E HA -0.216 4.134 4.350 -0.000 0.000 0.194 162 E C 1.291 177.710 176.600 -0.302 0.000 0.997 162 E CA 1.394 57.622 56.400 -0.288 0.000 0.801 162 E CB -0.077 29.323 29.700 -0.501 0.000 0.746 162 E HN 0.533 nan 8.360 nan 0.000 0.450 163 Y N 0.149 120.454 120.300 0.008 0.000 2.347 163 Y HA 0.053 4.603 4.550 -0.000 0.000 0.294 163 Y C 2.149 178.054 175.900 0.008 0.000 1.117 163 Y CA 0.404 58.510 58.100 0.011 0.000 1.184 163 Y CB -0.188 38.283 38.460 0.019 0.000 1.047 163 Y HN 0.018 nan 8.280 nan 0.000 0.546 164 L N -0.829 120.478 121.223 0.141 0.000 2.042 164 L HA -0.245 4.095 4.340 -0.000 0.000 0.210 164 L C 2.319 179.218 176.870 0.048 0.000 1.076 164 L CA 1.063 55.952 54.840 0.081 0.000 0.749 164 L CB -0.711 41.378 42.059 0.050 0.000 0.893 164 L HN 0.237 nan 8.230 nan 0.000 0.432 165 L N 0.386 121.622 121.223 0.023 0.000 2.042 165 L HA -0.255 4.085 4.340 -0.000 0.000 0.210 165 L C 2.638 179.520 176.870 0.020 0.000 1.076 165 L CA 1.803 56.648 54.840 0.007 0.000 0.749 165 L CB -0.606 41.443 42.059 -0.017 0.000 0.893 165 L HN 0.188 nan 8.230 nan 0.000 0.432 166 K N -0.581 119.842 120.400 0.038 0.000 1.978 166 K HA -0.173 4.147 4.320 -0.000 0.000 0.214 166 K C 1.174 177.803 176.600 0.048 0.000 1.049 166 K CA 1.171 57.489 56.287 0.052 0.000 0.939 166 K CB -0.182 32.378 32.500 0.101 0.000 0.721 166 K HN 0.225 nan 8.250 nan 0.000 0.441 167 M N 0.000 119.636 119.600 0.059 0.000 2.572 167 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 167 M CA 0.000 55.325 55.300 0.043 0.000 0.988 167 M CB 0.000 32.627 32.600 0.045 0.000 1.302 167 M HN 0.000 nan 8.290 nan 0.000 0.411