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 3eo2_1_A DATA FIRST_RESID 168 DATA SEQUENCE LTTREIRRQE AIYEMSRGEQ DLIEDLKLAR KAYHDPMLKL SIMSEEELTH DATA SEQUENCE IFGDLDSYIP LHEDLLTRIG EATKPDGTVE QIGHILVSWL PRLNAYRGYC DATA SEQUENCE SNQLAAKALL DQKKQDPRVQ DFLQRCLESP FSRKLDLWSF LDIPRSRLVK DATA SEQUENCE YPLLLKEILK HTPKEHPDVQ LLEDAILIIQ GVLSDIN 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 168 L HA 0.000 nan 4.340 nan 0.000 0.249 168 L C 0.000 176.861 176.870 -0.014 0.000 1.165 168 L CA 0.000 54.835 54.840 -0.009 0.000 0.813 168 L CB 0.000 42.050 42.059 -0.015 0.000 0.961 169 T N -2.328 112.218 114.554 -0.012 0.000 2.766 169 T HA 0.158 4.505 4.350 -0.004 0.000 0.295 169 T C 1.103 175.785 174.700 -0.030 0.000 1.024 169 T CA 0.153 62.244 62.100 -0.015 0.000 1.018 169 T CB 1.074 69.937 68.868 -0.007 0.000 1.002 169 T HN 0.663 nan 8.240 nan 0.000 0.532 170 T N -0.094 114.440 114.554 -0.033 0.000 2.821 170 T HA -0.048 4.299 4.350 -0.004 0.000 0.267 170 T C 1.982 176.635 174.700 -0.078 0.000 1.046 170 T CA 0.977 63.047 62.100 -0.050 0.000 1.139 170 T CB -0.230 68.614 68.868 -0.041 0.000 0.871 170 T HN 0.629 nan 8.240 nan 0.000 0.454 171 R N 0.993 121.457 120.500 -0.059 0.000 2.062 171 R HA -0.104 4.234 4.340 -0.004 0.000 0.231 171 R C 2.502 178.747 176.300 -0.091 0.000 1.136 171 R CA 1.586 57.642 56.100 -0.073 0.000 0.948 171 R CB -0.196 30.105 30.300 0.002 0.000 0.845 171 R HN 0.234 nan 8.270 nan 0.000 0.430 172 E N 0.813 120.985 120.200 -0.045 0.000 2.204 172 E HA -0.145 4.202 4.350 -0.004 0.000 0.195 172 E C 1.769 178.337 176.600 -0.053 0.000 0.990 172 E CA 1.218 57.598 56.400 -0.034 0.000 0.821 172 E CB -0.220 29.472 29.700 -0.013 0.000 0.750 172 E HN 0.465 nan 8.360 nan 0.000 0.477 173 I N -0.036 120.490 120.570 -0.075 0.000 2.286 173 I HA -0.258 3.909 4.170 -0.004 0.000 0.248 173 I C 2.361 178.405 176.117 -0.121 0.000 1.115 173 I CA 1.088 62.336 61.300 -0.088 0.000 1.392 173 I CB -0.193 37.754 38.000 -0.088 0.000 1.065 173 I HN 0.088 nan 8.210 nan 0.000 0.418 174 R N 0.166 120.542 120.500 -0.207 0.000 2.092 174 R HA -0.141 4.196 4.340 -0.004 0.000 0.231 174 R C 2.414 178.605 176.300 -0.182 0.000 1.119 174 R CA 1.005 56.906 56.100 -0.332 0.000 0.970 174 R CB -0.337 29.453 30.300 -0.851 0.000 0.864 174 R HN 0.283 nan 8.270 nan 0.000 0.440 175 R N 0.719 121.165 120.500 -0.090 0.000 2.083 175 R HA -0.171 4.166 4.340 -0.004 0.000 0.237 175 R C 2.085 178.421 176.300 0.060 0.000 1.137 175 R CA 1.551 57.685 56.100 0.057 0.000 0.951 175 R CB 0.056 30.378 30.300 0.036 0.000 0.851 175 R HN 0.178 nan 8.270 nan 0.000 0.434 176 Q N 0.482 120.304 119.800 0.038 0.000 2.079 176 Q HA -0.167 4.170 4.340 -0.004 0.000 0.200 176 Q C 1.940 178.023 176.000 0.138 0.000 0.974 176 Q CA 1.592 57.455 55.803 0.100 0.000 0.840 176 Q CB -0.171 28.598 28.738 0.053 0.000 0.898 176 Q HN 0.520 nan 8.270 nan 0.000 0.430 177 E N 0.694 120.909 120.200 0.025 0.000 2.130 177 E HA -0.185 4.162 4.350 -0.004 0.000 0.196 177 E C 1.879 178.541 176.600 0.104 0.000 0.998 177 E CA 1.117 57.532 56.400 0.025 0.000 0.806 177 E CB -0.073 29.603 29.700 -0.039 0.000 0.738 177 E HN 0.353 nan 8.360 nan 0.000 0.459 178 A N 0.857 123.738 122.820 0.103 0.000 1.898 178 A HA -0.155 4.162 4.320 -0.004 0.000 0.216 178 A C 2.140 179.793 177.584 0.115 0.000 1.181 178 A CA 0.996 53.104 52.037 0.119 0.000 0.620 178 A CB -0.473 18.620 19.000 0.156 0.000 0.819 178 A HN 0.148 nan 8.150 nan 0.000 0.442 179 I N -2.068 118.579 120.570 0.128 0.000 2.226 179 I HA -0.268 3.899 4.170 -0.004 0.000 0.245 179 I C 2.378 178.537 176.117 0.069 0.000 1.100 179 I CA 1.399 62.752 61.300 0.088 0.000 1.374 179 I CB -0.400 37.651 38.000 0.085 0.000 1.057 179 I HN 0.367 nan 8.210 nan 0.000 0.413 180 Y N 0.960 121.263 120.300 0.004 0.000 2.181 180 Y HA -0.280 4.268 4.550 -0.004 0.000 0.288 180 Y C 2.608 178.509 175.900 0.001 0.000 1.146 180 Y CA 1.787 59.887 58.100 -0.000 0.000 1.164 180 Y CB -0.401 38.057 38.460 -0.002 0.000 0.982 180 Y HN 0.147 nan 8.280 nan 0.000 0.515 181 E N 0.425 120.725 120.200 0.167 0.000 2.085 181 E HA -0.269 4.078 4.350 -0.004 0.000 0.194 181 E C 2.283 178.912 176.600 0.048 0.000 0.994 181 E CA 1.761 58.215 56.400 0.090 0.000 0.801 181 E CB -0.446 29.298 29.700 0.073 0.000 0.743 181 E HN 0.511 nan 8.360 nan 0.000 0.453 182 M N -0.042 119.583 119.600 0.041 0.000 2.099 182 M HA -0.170 4.308 4.480 -0.004 0.000 0.262 182 M C 2.045 178.343 176.300 -0.004 0.000 1.067 182 M CA 2.299 57.615 55.300 0.026 0.000 1.124 182 M CB -0.195 32.429 32.600 0.040 0.000 1.353 182 M HN 0.233 nan 8.290 nan 0.000 0.410 183 S N -0.020 115.648 115.700 -0.052 0.000 2.406 183 S HA -0.071 4.396 4.470 -0.004 0.000 0.228 183 S C 1.922 176.492 174.600 -0.051 0.000 1.020 183 S CA 0.773 58.919 58.200 -0.090 0.000 0.965 183 S CB -0.662 62.425 63.200 -0.188 0.000 0.798 183 S HN 0.554 nan 8.310 nan 0.000 0.488 184 R N 1.120 121.608 120.500 -0.021 0.000 2.096 184 R HA -0.021 4.316 4.340 -0.004 0.000 0.235 184 R C 2.639 178.939 176.300 0.000 0.000 1.127 184 R CA 1.205 57.309 56.100 0.006 0.000 0.968 184 R CB -0.929 29.395 30.300 0.040 0.000 0.861 184 R HN 0.602 nan 8.270 nan 0.000 0.440 185 G N 0.992 109.789 108.800 -0.006 0.000 2.422 185 G HA2 -0.241 3.717 3.960 -0.004 0.000 0.218 185 G HA3 -0.241 3.717 3.960 -0.004 0.000 0.218 185 G C 1.197 176.085 174.900 -0.019 0.000 1.146 185 G CA 0.451 45.537 45.100 -0.023 0.000 0.769 185 G HN 0.234 nan 8.290 nan 0.000 0.547 186 E N 0.598 120.801 120.200 0.005 0.000 2.072 186 E HA -0.100 4.248 4.350 -0.004 0.000 0.191 186 E C 2.666 179.279 176.600 0.020 0.000 0.985 186 E CA 0.779 57.200 56.400 0.036 0.000 0.801 186 E CB -0.360 29.369 29.700 0.048 0.000 0.750 186 E HN 0.576 nan 8.360 nan 0.000 0.452 187 Q N 0.636 120.441 119.800 0.007 0.000 2.096 187 Q HA -0.178 4.159 4.340 -0.004 0.000 0.204 187 Q C 1.755 177.764 176.000 0.015 0.000 0.982 187 Q CA 1.532 57.342 55.803 0.012 0.000 0.850 187 Q CB -0.046 28.696 28.738 0.007 0.000 0.901 187 Q HN 0.214 nan 8.270 nan 0.000 0.422 188 D N 0.408 120.811 120.400 0.006 0.000 2.117 188 D HA -0.136 4.501 4.640 -0.004 0.000 0.198 188 D C 1.782 178.082 176.300 0.000 0.000 0.982 188 D CA 0.638 54.641 54.000 0.005 0.000 0.828 188 D CB -0.225 40.573 40.800 -0.003 0.000 0.967 188 D HN 0.089 nan 8.370 nan 0.000 0.464 189 L N 0.821 122.028 121.223 -0.028 0.000 2.017 189 L HA -0.092 4.245 4.340 -0.004 0.000 0.208 189 L C 2.081 178.945 176.870 -0.010 0.000 1.073 189 L CA 1.375 56.181 54.840 -0.057 0.000 0.745 189 L CB -0.553 41.408 42.059 -0.164 0.000 0.894 189 L HN -0.004 nan 8.230 nan 0.000 0.432 190 I N -0.093 120.483 120.570 0.011 0.000 2.226 190 I HA -0.284 3.884 4.170 -0.004 0.000 0.245 190 I C 2.889 179.044 176.117 0.063 0.000 1.100 190 I CA 1.537 62.871 61.300 0.057 0.000 1.374 190 I CB -0.942 37.102 38.000 0.073 0.000 1.057 190 I HN 0.469 nan 8.210 nan 0.000 0.413 191 E N 0.974 121.204 120.200 0.051 0.000 2.085 191 E HA -0.318 4.029 4.350 -0.004 0.000 0.194 191 E C 1.867 178.514 176.600 0.078 0.000 0.994 191 E CA 2.098 58.532 56.400 0.056 0.000 0.801 191 E CB -1.749 27.979 29.700 0.047 0.000 0.743 191 E HN 0.714 nan 8.360 nan 0.000 0.453 192 D N 0.245 120.699 120.400 0.089 0.000 2.149 192 D HA 0.143 4.780 4.640 -0.004 0.000 0.201 192 D C 2.200 178.625 176.300 0.207 0.000 0.972 192 D CA 1.151 55.236 54.000 0.141 0.000 0.835 192 D CB -0.373 40.507 40.800 0.133 0.000 0.966 192 D HN 0.403 nan 8.370 nan 0.000 0.476 193 L N -0.584 120.753 121.223 0.190 0.000 2.093 193 L HA -0.080 4.258 4.340 -0.004 0.000 0.208 193 L C 2.805 179.739 176.870 0.107 0.000 1.085 193 L CA 1.215 56.190 54.840 0.226 0.000 0.755 193 L CB -0.210 41.978 42.059 0.216 0.000 0.904 193 L HN 0.190 nan 8.230 nan 0.000 0.435 194 K N -0.075 120.372 120.400 0.078 0.000 2.057 194 K HA -0.185 4.133 4.320 -0.004 0.000 0.206 194 K C 2.050 178.668 176.600 0.030 0.000 1.050 194 K CA 1.064 57.371 56.287 0.034 0.000 0.935 194 K CB -0.285 32.237 32.500 0.036 0.000 0.715 194 K HN 0.064 nan 8.250 nan 0.000 0.439 195 L N 1.383 122.647 121.223 0.069 0.000 2.042 195 L HA -0.164 4.173 4.340 -0.004 0.000 0.210 195 L C 2.197 179.143 176.870 0.127 0.000 1.076 195 L CA 1.889 56.791 54.840 0.104 0.000 0.749 195 L CB -0.704 41.439 42.059 0.140 0.000 0.893 195 L HN 0.127 nan 8.230 nan 0.000 0.432 196 A N -0.603 122.240 122.820 0.037 0.000 1.933 196 A HA -0.229 4.089 4.320 -0.004 0.000 0.218 196 A C 2.559 179.953 177.584 -0.318 0.000 1.175 196 A CA 1.725 53.647 52.037 -0.192 0.000 0.628 196 A CB -0.652 18.093 19.000 -0.424 0.000 0.814 196 A HN 0.507 nan 8.150 nan 0.000 0.444 197 R N -0.425 119.942 120.500 -0.222 0.000 2.090 197 R HA -0.062 4.275 4.340 -0.004 0.000 0.228 197 R C 2.177 178.400 176.300 -0.128 0.000 1.110 197 R CA 1.690 57.637 56.100 -0.254 0.000 0.973 197 R CB -0.182 29.991 30.300 -0.212 0.000 0.869 197 R HN 0.550 nan 8.270 nan 0.000 0.440 198 K N -0.701 119.668 120.400 -0.052 0.000 2.099 198 K HA 0.058 4.376 4.320 -0.004 0.000 0.203 198 K C 1.693 178.289 176.600 -0.008 0.000 1.047 198 K CA 0.921 57.194 56.287 -0.023 0.000 0.963 198 K CB 0.111 32.606 32.500 -0.009 0.000 0.759 198 K HN 0.149 nan 8.250 nan 0.000 0.451 199 A N -0.487 122.340 122.820 0.013 0.000 2.081 199 A HA 0.053 4.370 4.320 -0.004 0.000 0.214 199 A C 1.049 178.513 177.584 -0.200 0.000 1.158 199 A CA 0.604 52.575 52.037 -0.110 0.000 0.724 199 A CB -0.069 18.827 19.000 -0.173 0.000 0.826 199 A HN 0.306 nan 8.150 nan 0.000 0.463 200 Y N -3.242 117.062 120.300 0.007 0.000 2.972 200 Y HA 0.129 4.677 4.550 -0.004 0.000 0.229 200 Y C 2.344 178.168 175.900 -0.128 0.000 0.980 200 Y CA 0.513 58.632 58.100 0.031 0.000 1.475 200 Y CB -0.504 37.931 38.460 -0.042 0.000 1.459 200 Y HN 0.363 nan 8.280 nan 0.000 0.460 201 H N 1.091 119.958 119.070 -0.339 0.000 2.267 201 H HA -0.157 4.396 4.556 -0.005 0.000 0.297 201 H C 0.979 176.187 175.328 -0.200 0.000 1.080 201 H CA 2.457 58.258 56.048 -0.412 0.000 1.278 201 H CB -0.246 29.099 29.762 -0.696 0.000 1.365 201 H HN 0.310 nan 8.280 nan 0.000 0.489 202 D N 0.049 120.513 120.400 0.108 0.000 2.097 202 D HA -0.091 4.546 4.640 -0.004 0.000 0.195 202 D C -0.621 175.672 176.300 -0.012 0.000 0.989 202 D CA 1.160 55.208 54.000 0.080 0.000 0.827 202 D CB -1.477 39.336 40.800 0.021 0.000 0.966 202 D HN 0.428 nan 8.370 nan 0.000 0.456 203 P HA -0.066 nan 4.420 nan 0.000 0.216 203 P C 1.676 178.862 177.300 -0.189 0.000 1.153 203 P CA 1.090 64.171 63.100 -0.032 0.000 0.848 203 P CB -0.015 31.760 31.700 0.124 0.000 0.787 204 M N -1.570 117.828 119.600 -0.337 0.000 2.159 204 M HA -0.122 4.355 4.480 -0.004 0.000 0.263 204 M C 2.186 178.337 176.300 -0.248 0.000 1.063 204 M CA 1.526 56.567 55.300 -0.431 0.000 1.110 204 M CB -0.837 31.506 32.600 -0.429 0.000 1.374 204 M HN -0.076 nan 8.290 nan 0.000 0.411 205 L N 0.378 121.478 121.223 -0.204 0.000 2.046 205 L HA -0.247 4.090 4.340 -0.004 0.000 0.208 205 L C 2.547 179.361 176.870 -0.094 0.000 1.077 205 L CA 1.663 56.414 54.840 -0.148 0.000 0.747 205 L CB -0.310 41.670 42.059 -0.130 0.000 0.896 205 L HN 0.227 nan 8.230 nan 0.000 0.432 206 K N -0.078 120.276 120.400 -0.078 0.000 2.026 206 K HA -0.161 4.157 4.320 -0.004 0.000 0.208 206 K C 1.916 178.483 176.600 -0.054 0.000 1.048 206 K CA 1.598 57.855 56.287 -0.050 0.000 0.929 206 K CB -0.154 32.327 32.500 -0.031 0.000 0.713 206 K HN 0.406 nan 8.250 nan 0.000 0.439 207 L N 0.886 122.062 121.223 -0.078 0.000 2.599 207 L HA 0.048 4.385 4.340 -0.004 0.000 0.230 207 L C 0.324 177.152 176.870 -0.070 0.000 1.141 207 L CA 0.136 54.937 54.840 -0.065 0.000 0.877 207 L CB 0.012 42.027 42.059 -0.072 0.000 1.009 207 L HN 0.121 nan 8.230 nan 0.000 0.447 208 S N -0.531 115.119 115.700 -0.084 0.000 3.635 208 S HA -0.188 4.279 4.470 -0.004 0.000 0.328 208 S C 1.107 175.663 174.600 -0.073 0.000 1.135 208 S CA 0.633 58.791 58.200 -0.069 0.000 0.942 208 S CB -1.861 61.314 63.200 -0.042 0.000 0.930 208 S HN 0.425 nan 8.310 nan 0.000 0.512 209 I N -0.435 120.065 120.570 -0.116 0.000 2.546 209 I HA 0.045 4.212 4.170 -0.004 0.000 0.255 209 I C 1.138 177.205 176.117 -0.083 0.000 1.163 209 I CA 1.283 62.516 61.300 -0.112 0.000 1.457 209 I CB 0.023 37.895 38.000 -0.214 0.000 1.092 209 I HN 0.397 nan 8.210 nan 0.000 0.434 210 M N -0.572 118.968 119.600 -0.100 0.000 2.421 210 M HA 0.235 4.712 4.480 -0.004 0.000 0.287 210 M C -0.176 176.078 176.300 -0.076 0.000 1.183 210 M CA -0.559 54.700 55.300 -0.068 0.000 0.916 210 M CB 2.667 35.227 32.600 -0.066 0.000 1.701 210 M HN -0.026 nan 8.290 nan 0.000 0.470 211 S N 0.284 115.957 115.700 -0.046 0.000 2.600 211 S HA 0.161 4.628 4.470 -0.004 0.000 0.265 211 S C 0.765 175.325 174.600 -0.066 0.000 1.325 211 S CA -0.155 58.017 58.200 -0.046 0.000 1.002 211 S CB 1.475 64.663 63.200 -0.020 0.000 0.921 211 S HN 0.820 nan 8.310 nan 0.000 0.554 212 E N 1.427 121.589 120.200 -0.064 0.000 2.051 212 E HA -0.103 4.244 4.350 -0.004 0.000 0.192 212 E C 2.410 178.966 176.600 -0.074 0.000 0.991 212 E CA 2.239 58.599 56.400 -0.067 0.000 0.799 212 E CB -1.092 28.588 29.700 -0.033 0.000 0.748 212 E HN 0.890 nan 8.360 nan 0.000 0.449 213 E N 1.090 121.241 120.200 -0.082 0.000 2.086 213 E HA -0.353 3.995 4.350 -0.004 0.000 0.205 213 E C 1.950 178.413 176.600 -0.229 0.000 1.027 213 E CA 2.053 58.356 56.400 -0.161 0.000 0.830 213 E CB -1.080 28.576 29.700 -0.073 0.000 0.751 213 E HN 0.659 nan 8.360 nan 0.000 0.456 214 E N -0.212 119.964 120.200 -0.040 0.000 2.051 214 E HA -0.052 4.295 4.350 -0.004 0.000 0.192 214 E C 2.393 179.023 176.600 0.049 0.000 0.991 214 E CA 1.161 57.603 56.400 0.070 0.000 0.799 214 E CB -0.189 29.547 29.700 0.060 0.000 0.748 214 E HN 0.515 nan 8.360 nan 0.000 0.449 215 L N 0.813 122.032 121.223 -0.007 0.000 2.141 215 L HA -0.129 4.208 4.340 -0.004 0.000 0.209 215 L C 2.673 179.657 176.870 0.189 0.000 1.094 215 L CA 1.421 56.286 54.840 0.042 0.000 0.763 215 L CB -0.552 41.356 42.059 -0.252 0.000 0.908 215 L HN 0.315 nan 8.230 nan 0.000 0.437 216 T N -5.155 109.453 114.554 0.090 0.000 3.023 216 T HA -0.117 4.230 4.350 -0.004 0.000 0.266 216 T C 1.785 176.584 174.700 0.165 0.000 1.093 216 T CA 0.533 62.701 62.100 0.113 0.000 1.129 216 T CB -0.319 68.554 68.868 0.009 0.000 0.899 216 T HN 0.262 nan 8.240 nan 0.000 0.491 217 H N 1.238 120.411 119.070 0.173 0.000 2.357 217 H HA 0.191 4.746 4.556 -0.003 0.000 0.301 217 H C 2.246 177.715 175.328 0.235 0.000 1.082 217 H CA 1.105 57.268 56.048 0.192 0.000 1.342 217 H CB -0.289 29.539 29.762 0.110 0.000 1.389 217 H HN 0.402 nan 8.280 nan 0.000 0.511 218 I N -0.716 119.983 120.570 0.215 0.000 2.233 218 I HA -0.201 3.966 4.170 -0.004 0.000 0.243 218 I C 1.608 177.738 176.117 0.021 0.000 1.093 218 I CA 1.259 62.536 61.300 -0.038 0.000 1.380 218 I CB -0.143 37.567 38.000 -0.484 0.000 1.067 218 I HN 0.041 nan 8.210 nan 0.000 0.413 219 F N -0.001 120.108 119.950 0.265 0.000 2.694 219 F HA 0.370 4.896 4.527 -0.003 0.000 0.292 219 F C 1.538 177.246 175.800 -0.153 0.000 1.121 219 F CA 0.399 58.495 58.000 0.160 0.000 1.352 219 F CB 0.036 39.048 39.000 0.020 0.000 1.107 219 F HN 0.133 nan 8.300 nan 0.000 0.597 220 G N 0.715 109.468 108.800 -0.078 0.000 2.642 220 G HA2 -0.306 3.651 3.960 -0.004 0.000 0.231 220 G HA3 -0.306 3.651 3.960 -0.004 0.000 0.231 220 G C -0.755 173.995 174.900 -0.250 0.000 1.338 220 G CA -0.179 44.698 45.100 -0.371 0.000 0.883 220 G HN 0.185 nan 8.290 nan 0.000 0.570 221 D N 0.929 121.024 120.400 -0.509 0.000 2.619 221 D HA 0.397 5.034 4.640 -0.004 0.000 0.224 221 D C 2.076 177.712 176.300 -1.107 0.000 1.133 221 D CA -0.135 53.447 54.000 -0.697 0.000 1.017 221 D CB -0.403 40.041 40.800 -0.593 0.000 1.077 221 D HN 0.448 nan 8.370 nan 0.000 0.503 222 L N 0.863 121.725 121.223 -0.603 0.000 2.051 222 L HA -0.219 4.119 4.340 -0.004 0.000 0.214 222 L C 1.620 178.281 176.870 -0.349 0.000 1.076 222 L CA 1.118 55.737 54.840 -0.369 0.000 0.758 222 L CB -0.134 41.769 42.059 -0.260 0.000 0.890 222 L HN 0.217 nan 8.230 nan 0.000 0.433 223 D N -0.823 119.364 120.400 -0.355 0.000 2.265 223 D HA -0.131 4.506 4.640 -0.004 0.000 0.208 223 D C 2.265 178.437 176.300 -0.214 0.000 0.977 223 D CA 1.131 54.985 54.000 -0.243 0.000 0.871 223 D CB 0.117 40.787 40.800 -0.217 0.000 0.925 223 D HN 0.249 nan 8.370 nan 0.000 0.485 224 S N -0.647 114.851 115.700 -0.338 0.000 2.468 224 S HA -0.018 4.450 4.470 -0.004 0.000 0.226 224 S C 1.592 176.139 174.600 -0.089 0.000 1.051 224 S CA -0.057 58.001 58.200 -0.237 0.000 0.943 224 S CB -0.028 62.997 63.200 -0.290 0.000 0.810 224 S HN 0.219 nan 8.310 nan 0.000 0.509 225 Y N 2.104 122.363 120.300 -0.068 0.000 2.200 225 Y HA 0.086 4.633 4.550 -0.004 0.000 0.290 225 Y C 2.064 178.093 175.900 0.215 0.000 1.137 225 Y CA -0.345 57.783 58.100 0.046 0.000 1.163 225 Y CB -1.226 37.273 38.460 0.065 0.000 0.988 225 Y HN 0.176 nan 8.280 nan 0.000 0.518 226 I N 0.755 121.472 120.570 0.245 0.000 2.099 226 I HA -0.247 3.921 4.170 -0.004 0.000 0.239 226 I C -0.362 175.867 176.117 0.187 0.000 1.066 226 I CA 1.572 62.994 61.300 0.203 0.000 1.324 226 I CB -1.639 36.416 38.000 0.091 0.000 1.037 226 I HN 0.128 nan 8.210 nan 0.000 0.401 227 P HA -0.144 nan 4.420 nan 0.000 0.223 227 P C 1.821 179.206 177.300 0.143 0.000 1.151 227 P CA 1.075 64.235 63.100 0.100 0.000 0.787 227 P CB -0.008 31.720 31.700 0.046 0.000 0.788 228 L N 0.089 121.414 121.223 0.171 0.000 1.994 228 L HA -0.145 4.192 4.340 -0.004 0.000 0.208 228 L C 2.556 179.611 176.870 0.307 0.000 1.071 228 L CA 2.057 57.006 54.840 0.182 0.000 0.745 228 L CB -1.496 40.609 42.059 0.076 0.000 0.892 228 L HN 0.010 nan 8.230 nan 0.000 0.431 229 H N -0.557 118.740 119.070 0.378 0.000 2.428 229 H HA -0.052 4.501 4.556 -0.005 0.000 0.296 229 H C 2.088 177.501 175.328 0.142 0.000 1.062 229 H CA 1.461 57.713 56.048 0.341 0.000 1.350 229 H CB 0.153 30.100 29.762 0.309 0.000 1.403 229 H HN 0.543 nan 8.280 nan 0.000 0.533 230 E N 0.600 120.938 120.200 0.230 0.000 2.085 230 E HA -0.194 4.153 4.350 -0.004 0.000 0.194 230 E C 1.850 178.483 176.600 0.054 0.000 0.994 230 E CA 1.320 57.785 56.400 0.109 0.000 0.801 230 E CB -0.005 29.750 29.700 0.092 0.000 0.743 230 E HN 0.424 nan 8.360 nan 0.000 0.453 231 D N 0.295 120.750 120.400 0.092 0.000 2.123 231 D HA -0.192 4.445 4.640 -0.004 0.000 0.196 231 D C 1.930 178.189 176.300 -0.069 0.000 0.992 231 D CA 0.719 54.757 54.000 0.063 0.000 0.833 231 D CB 0.008 40.903 40.800 0.159 0.000 0.954 231 D HN 0.047 nan 8.370 nan 0.000 0.455 232 L N -0.083 120.993 121.223 -0.245 0.000 1.994 232 L HA -0.070 4.268 4.340 -0.004 0.000 0.208 232 L C 2.087 178.746 176.870 -0.351 0.000 1.071 232 L CA 1.498 55.945 54.840 -0.654 0.000 0.745 232 L CB -0.996 40.292 42.059 -1.284 0.000 0.892 232 L HN 0.177 nan 8.230 nan 0.000 0.431 233 L N -0.633 120.463 121.223 -0.212 0.000 2.042 233 L HA -0.204 4.134 4.340 -0.004 0.000 0.210 233 L C 2.457 179.261 176.870 -0.111 0.000 1.076 233 L CA 2.322 57.077 54.840 -0.141 0.000 0.749 233 L CB -1.115 40.902 42.059 -0.071 0.000 0.893 233 L HN 0.372 nan 8.230 nan 0.000 0.432 234 T N -0.949 113.558 114.554 -0.079 0.000 2.652 234 T HA -0.250 4.098 4.350 -0.004 0.000 0.267 234 T C 2.035 176.693 174.700 -0.070 0.000 1.039 234 T CA 1.737 63.804 62.100 -0.055 0.000 1.153 234 T CB -0.201 68.651 68.868 -0.027 0.000 0.863 234 T HN 0.295 nan 8.240 nan 0.000 0.428 235 R N 0.148 120.590 120.500 -0.097 0.000 2.115 235 R HA 0.101 4.438 4.340 -0.004 0.000 0.230 235 R C 2.433 178.670 176.300 -0.105 0.000 1.111 235 R CA 0.976 57.019 56.100 -0.095 0.000 0.976 235 R CB -0.387 29.840 30.300 -0.122 0.000 0.870 235 R HN 0.418 nan 8.270 nan 0.000 0.445 236 I N -0.379 120.106 120.570 -0.143 0.000 2.233 236 I HA -0.142 4.025 4.170 -0.004 0.000 0.243 236 I C 2.517 178.572 176.117 -0.103 0.000 1.093 236 I CA 1.340 62.559 61.300 -0.135 0.000 1.380 236 I CB -0.643 37.247 38.000 -0.182 0.000 1.067 236 I HN 0.296 nan 8.210 nan 0.000 0.413 237 G N 0.777 109.516 108.800 -0.101 0.000 2.469 237 G HA2 -0.236 3.721 3.960 -0.004 0.000 0.219 237 G HA3 -0.236 3.721 3.960 -0.004 0.000 0.219 237 G C 1.466 176.343 174.900 -0.038 0.000 1.150 237 G CA 0.673 45.730 45.100 -0.073 0.000 0.763 237 G HN 0.449 nan 8.290 nan 0.000 0.561 238 E N 0.634 120.816 120.200 -0.030 0.000 2.204 238 E HA 0.025 4.373 4.350 -0.004 0.000 0.194 238 E C 2.562 179.168 176.600 0.010 0.000 0.989 238 E CA 0.723 57.120 56.400 -0.006 0.000 0.824 238 E CB -0.089 29.609 29.700 -0.002 0.000 0.756 238 E HN 0.460 nan 8.360 nan 0.000 0.477 239 A N 1.294 124.120 122.820 0.009 0.000 2.275 239 A HA 0.050 4.367 4.320 -0.004 0.000 0.212 239 A C 1.004 178.607 177.584 0.032 0.000 1.201 239 A CA 0.084 52.145 52.037 0.041 0.000 0.843 239 A CB 0.100 19.142 19.000 0.070 0.000 0.873 239 A HN -0.006 nan 8.150 nan 0.000 0.492 240 T N 1.954 116.514 114.554 0.010 0.000 2.761 240 T HA 0.313 4.661 4.350 -0.004 0.000 0.296 240 T C 0.210 174.931 174.700 0.035 0.000 0.934 240 T CA -0.072 62.041 62.100 0.022 0.000 1.091 240 T CB 0.844 69.710 68.868 -0.004 0.000 0.896 240 T HN 0.358 nan 8.240 nan 0.000 0.515 241 K N 3.748 124.177 120.400 0.049 0.000 2.132 241 K HA 0.185 4.503 4.320 -0.004 0.000 0.240 241 K C -1.370 175.256 176.600 0.044 0.000 1.036 241 K CA -1.549 54.763 56.287 0.042 0.000 0.888 241 K CB -0.013 32.513 32.500 0.043 0.000 1.071 241 K HN 0.188 nan 8.250 nan 0.000 0.502 242 P HA -0.185 nan 4.420 nan 0.000 0.218 242 P C 0.202 177.524 177.300 0.037 0.000 1.148 242 P CA 1.338 64.457 63.100 0.032 0.000 0.822 242 P CB 0.029 31.743 31.700 0.023 0.000 0.784 243 D N -1.821 118.601 120.400 0.037 0.000 2.363 243 D HA 0.043 4.681 4.640 -0.004 0.000 0.226 243 D C 1.452 177.781 176.300 0.049 0.000 1.020 243 D CA 0.855 54.876 54.000 0.034 0.000 0.892 243 D CB -0.902 39.914 40.800 0.026 0.000 0.900 243 D HN 0.254 nan 8.370 nan 0.000 0.531 244 G N -0.284 108.565 108.800 0.082 0.000 2.195 244 G HA2 -0.255 3.702 3.960 -0.004 0.000 0.246 244 G HA3 -0.255 3.702 3.960 -0.004 0.000 0.246 244 G C 0.503 175.531 174.900 0.213 0.000 0.984 244 G CA 0.504 45.697 45.100 0.154 0.000 0.633 244 G HN 0.827 nan 8.290 nan 0.000 0.525 245 T N -1.735 112.899 114.554 0.133 0.000 2.902 245 T HA 0.727 5.074 4.350 -0.004 0.000 0.280 245 T C -0.214 174.557 174.700 0.119 0.000 0.992 245 T CA -0.306 61.878 62.100 0.140 0.000 1.015 245 T CB 2.744 71.661 68.868 0.082 0.000 1.044 245 T HN 0.866 nan 8.240 nan 0.000 0.520 246 V N 1.765 121.748 119.914 0.115 0.000 2.531 246 V HA 0.356 4.474 4.120 -0.004 0.000 0.301 246 V C 1.086 177.237 176.094 0.096 0.000 1.034 246 V CA -0.624 61.728 62.300 0.088 0.000 0.865 246 V CB 1.323 33.185 31.823 0.065 0.000 0.995 246 V HN 1.145 nan 8.190 nan 0.000 0.424 247 E N 3.145 123.406 120.200 0.102 0.000 2.086 247 E HA 0.024 4.371 4.350 -0.004 0.000 0.190 247 E C 0.718 177.433 176.600 0.193 0.000 0.975 247 E CA 0.622 57.100 56.400 0.129 0.000 0.813 247 E CB 0.483 30.240 29.700 0.095 0.000 0.768 247 E HN 0.721 nan 8.360 nan 0.000 0.457 248 Q N -0.210 119.694 119.800 0.173 0.000 2.359 248 Q HA 0.382 4.719 4.340 -0.004 0.000 0.274 248 Q C -0.467 175.691 176.000 0.263 0.000 1.074 248 Q CA -0.298 55.642 55.803 0.229 0.000 0.810 248 Q CB 1.914 30.724 28.738 0.121 0.000 1.342 248 Q HN 0.300 nan 8.270 nan 0.000 0.427 249 I N 1.898 122.611 120.570 0.239 0.000 4.770 249 I HA 0.273 4.440 4.170 -0.004 0.000 0.327 249 I C 1.397 177.573 176.117 0.098 0.000 1.271 249 I CA 0.575 61.957 61.300 0.136 0.000 1.320 249 I CB 0.557 38.587 38.000 0.051 0.000 1.319 249 I HN 0.877 nan 8.210 nan 0.000 0.462 250 G N 2.084 110.983 108.800 0.166 0.000 2.505 250 G HA2 -0.365 3.593 3.960 -0.004 0.000 0.220 250 G HA3 -0.365 3.593 3.960 -0.004 0.000 0.220 250 G C 1.539 176.509 174.900 0.118 0.000 1.145 250 G CA 1.614 46.790 45.100 0.127 0.000 0.761 250 G HN 0.645 nan 8.290 nan 0.000 0.571 251 H N 0.293 119.387 119.070 0.041 0.000 2.456 251 H HA 0.094 4.647 4.556 -0.004 0.000 0.296 251 H C 2.401 177.753 175.328 0.039 0.000 1.079 251 H CA 1.121 57.190 56.048 0.035 0.000 1.322 251 H CB -0.530 29.248 29.762 0.027 0.000 1.388 251 H HN 0.427 nan 8.280 nan 0.000 0.538 252 I N 0.611 120.828 120.570 -0.588 0.000 2.235 252 I HA -0.190 3.977 4.170 -0.004 0.000 0.241 252 I C 2.759 178.819 176.117 -0.094 0.000 1.085 252 I CA 0.622 61.697 61.300 -0.375 0.000 1.378 252 I CB -0.134 37.618 38.000 -0.413 0.000 1.076 252 I HN 0.094 nan 8.210 nan 0.000 0.415 253 L N -0.071 121.115 121.223 -0.061 0.000 2.017 253 L HA -0.209 4.128 4.340 -0.004 0.000 0.208 253 L C 2.591 179.519 176.870 0.096 0.000 1.073 253 L CA 1.115 55.986 54.840 0.052 0.000 0.745 253 L CB -0.596 41.480 42.059 0.028 0.000 0.894 253 L HN 0.088 nan 8.230 nan 0.000 0.432 254 V N -0.206 119.740 119.914 0.054 0.000 2.332 254 V HA -0.281 3.836 4.120 -0.004 0.000 0.248 254 V C 2.471 178.592 176.094 0.044 0.000 1.055 254 V CA 2.178 64.506 62.300 0.047 0.000 1.038 254 V CB -0.696 31.155 31.823 0.048 0.000 0.651 254 V HN 0.638 nan 8.190 nan 0.000 0.450 255 S N -2.391 113.342 115.700 0.055 0.000 2.558 255 S HA -0.110 4.357 4.470 -0.004 0.000 0.217 255 S C 1.383 176.032 174.600 0.082 0.000 0.975 255 S CA 0.461 58.691 58.200 0.050 0.000 0.912 255 S CB -0.424 62.803 63.200 0.045 0.000 0.776 255 S HN 0.764 nan 8.310 nan 0.000 0.526 256 W N 1.866 123.112 121.300 -0.091 0.000 2.644 256 W HA 0.388 5.046 4.660 -0.003 0.000 0.279 256 W C 1.486 177.933 176.519 -0.121 0.000 1.164 256 W CA 0.026 57.308 57.345 -0.106 0.000 1.457 256 W CB -0.238 29.146 29.460 -0.127 0.000 1.087 256 W HN 0.162 nan 8.180 nan 0.000 0.573 257 L N 1.418 122.583 121.223 -0.095 0.000 2.081 257 L HA -0.210 4.127 4.340 -0.004 0.000 0.212 257 L C -0.578 176.054 176.870 -0.396 0.000 1.080 257 L CA 1.508 56.135 54.840 -0.355 0.000 0.754 257 L CB -2.088 39.900 42.059 -0.119 0.000 0.893 257 L HN -0.068 nan 8.230 nan 0.000 0.433 258 P HA -0.159 nan 4.420 nan 0.000 0.221 258 P C 1.156 178.306 177.300 -0.249 0.000 1.145 258 P CA 1.229 64.213 63.100 -0.195 0.000 0.795 258 P CB -0.093 31.535 31.700 -0.119 0.000 0.775 259 R N -0.824 119.436 120.500 -0.400 0.000 2.189 259 R HA 0.050 4.388 4.340 -0.004 0.000 0.218 259 R C 2.004 178.083 176.300 -0.368 0.000 1.074 259 R CA 0.627 56.492 56.100 -0.392 0.000 0.991 259 R CB -0.796 29.197 30.300 -0.512 0.000 0.883 259 R HN 0.286 nan 8.270 nan 0.000 0.457 260 L N 1.458 122.408 121.223 -0.455 0.000 2.450 260 L HA -0.162 4.175 4.340 -0.004 0.000 0.224 260 L C 2.176 179.055 176.870 0.015 0.000 1.149 260 L CA 0.656 55.388 54.840 -0.180 0.000 0.816 260 L CB -0.579 41.331 42.059 -0.249 0.000 0.932 260 L HN 0.329 nan 8.230 nan 0.000 0.449 261 N N 0.959 119.621 118.700 -0.063 0.000 2.513 261 N HA -0.165 4.572 4.740 -0.004 0.000 0.187 261 N C 1.626 177.153 175.510 0.028 0.000 1.056 261 N CA 0.939 53.985 53.050 -0.007 0.000 0.907 261 N CB 0.254 38.717 38.487 -0.040 0.000 0.954 261 N HN 0.365 nan 8.380 nan 0.000 0.445 262 A N -0.462 122.359 122.820 0.002 0.000 2.172 262 A HA -0.086 4.231 4.320 -0.004 0.000 0.216 262 A C 1.117 178.724 177.584 0.037 0.000 1.154 262 A CA 0.541 52.579 52.037 0.002 0.000 0.701 262 A CB -0.531 18.443 19.000 -0.043 0.000 0.789 262 A HN 0.429 nan 8.150 nan 0.000 0.465 263 Y N -0.696 119.646 120.300 0.071 0.000 2.490 263 Y HA 0.054 4.600 4.550 -0.005 0.000 0.281 263 Y C 2.725 178.696 175.900 0.118 0.000 1.174 263 Y CA 0.687 58.834 58.100 0.079 0.000 1.295 263 Y CB -0.352 38.082 38.460 -0.042 0.000 1.062 263 Y HN 0.427 nan 8.280 nan 0.000 0.522 264 R N 0.765 121.383 120.500 0.198 0.000 2.112 264 R HA -0.185 4.153 4.340 -0.004 0.000 0.242 264 R C 2.449 178.839 176.300 0.151 0.000 1.137 264 R CA 1.966 58.147 56.100 0.135 0.000 0.944 264 R CB -2.011 28.340 30.300 0.085 0.000 0.857 264 R HN 0.486 nan 8.270 nan 0.000 0.435 265 G N -0.982 107.924 108.800 0.176 0.000 2.434 265 G HA2 -0.235 3.722 3.960 -0.004 0.000 0.214 265 G HA3 -0.235 3.722 3.960 -0.004 0.000 0.214 265 G C 1.628 176.683 174.900 0.258 0.000 1.202 265 G CA 1.034 46.244 45.100 0.184 0.000 0.788 265 G HN 0.659 nan 8.290 nan 0.000 0.539 266 Y N 1.110 121.526 120.300 0.193 0.000 2.040 266 Y HA -0.236 4.314 4.550 -0.001 0.000 0.275 266 Y C 2.721 178.727 175.900 0.178 0.000 1.171 266 Y CA 1.266 59.505 58.100 0.232 0.000 1.123 266 Y CB -0.883 37.783 38.460 0.345 0.000 0.963 266 Y HN 0.224 nan 8.280 nan 0.000 0.493 267 C N 0.557 119.888 119.300 0.052 0.000 2.522 267 C HA -0.003 4.454 4.460 -0.004 0.000 0.271 267 C C 2.877 177.832 174.990 -0.058 0.000 1.425 267 C CA 0.989 59.922 59.018 -0.140 0.000 1.751 267 C CB -2.024 25.670 27.740 -0.078 0.000 1.775 267 C HN 0.777 nan 8.230 nan 0.000 0.557 268 S N 1.757 117.468 115.700 0.018 0.000 2.515 268 S HA -0.079 4.389 4.470 -0.004 0.000 0.231 268 S C 0.622 175.224 174.600 0.003 0.000 0.987 268 S CA 0.994 59.205 58.200 0.018 0.000 0.936 268 S CB -0.398 62.831 63.200 0.048 0.000 0.766 268 S HN 0.799 nan 8.310 nan 0.000 0.528 269 N N 0.380 119.076 118.700 -0.006 0.000 2.703 269 N HA 0.147 4.884 4.740 -0.004 0.000 0.283 269 N C 0.131 175.605 175.510 -0.060 0.000 1.851 269 N CA -0.440 52.597 53.050 -0.021 0.000 0.826 269 N CB 0.512 39.001 38.487 0.002 0.000 1.239 269 N HN 0.154 nan 8.380 nan 0.000 0.495 270 Q N -0.395 119.349 119.800 -0.093 0.000 2.170 270 Q HA -0.065 4.272 4.340 -0.004 0.000 0.203 270 Q C 2.735 178.695 176.000 -0.066 0.000 0.976 270 Q CA 1.827 57.565 55.803 -0.109 0.000 0.858 270 Q CB -1.050 27.617 28.738 -0.119 0.000 0.907 270 Q HN 0.722 nan 8.270 nan 0.000 0.433 271 L N 0.195 121.386 121.223 -0.054 0.000 1.976 271 L HA 0.184 4.521 4.340 -0.004 0.000 0.209 271 L C 2.743 179.583 176.870 -0.051 0.000 1.071 271 L CA 2.501 57.315 54.840 -0.044 0.000 0.746 271 L CB -2.168 39.870 42.059 -0.036 0.000 0.890 271 L HN 0.515 nan 8.230 nan 0.000 0.432 272 A N -0.772 122.008 122.820 -0.067 0.000 1.972 272 A HA 0.109 4.426 4.320 -0.004 0.000 0.219 272 A C 2.778 180.286 177.584 -0.128 0.000 1.169 272 A CA 2.337 54.309 52.037 -0.108 0.000 0.635 272 A CB -0.948 17.964 19.000 -0.147 0.000 0.810 272 A HN 1.382 nan 8.150 nan 0.000 0.446 273 A N -0.314 122.456 122.820 -0.084 0.000 1.877 273 A HA 0.093 4.411 4.320 -0.004 0.000 0.216 273 A C 2.088 179.672 177.584 0.001 0.000 1.186 273 A CA 2.259 54.280 52.037 -0.027 0.000 0.620 273 A CB -0.823 18.181 19.000 0.006 0.000 0.822 273 A HN 0.788 nan 8.150 nan 0.000 0.443 274 K N -0.332 120.064 120.400 -0.005 0.000 2.968 274 K HA 0.632 4.950 4.320 -0.004 0.000 0.249 274 K C 0.840 177.440 176.600 -0.000 0.000 1.062 274 K CA 0.909 57.204 56.287 0.013 0.000 1.215 274 K CB -1.106 31.397 32.500 0.006 0.000 1.097 274 K HN 0.895 nan 8.250 nan 0.000 0.462 275 A N -0.663 122.152 122.820 -0.008 0.000 1.977 275 A HA 0.321 4.639 4.320 -0.004 0.000 0.197 275 A C 1.827 179.414 177.584 0.004 0.000 1.554 275 A CA 0.664 52.694 52.037 -0.012 0.000 1.037 275 A CB 0.011 18.993 19.000 -0.030 0.000 1.083 275 A HN 0.434 nan 8.150 nan 0.000 0.471 276 L N -0.204 121.027 121.223 0.012 0.000 2.023 276 L HA 0.019 4.356 4.340 -0.004 0.000 0.205 276 L C 2.066 178.992 176.870 0.093 0.000 1.073 276 L CA 1.740 56.609 54.840 0.050 0.000 0.745 276 L CB -0.727 41.371 42.059 0.064 0.000 0.900 276 L HN 0.259 nan 8.230 nan 0.000 0.435 277 L N 0.228 121.522 121.223 0.118 0.000 2.010 277 L HA -0.330 4.008 4.340 -0.004 0.000 0.219 277 L C 2.119 179.083 176.870 0.157 0.000 1.077 277 L CA 2.271 57.245 54.840 0.224 0.000 0.773 277 L CB -1.201 40.984 42.059 0.210 0.000 0.892 277 L HN 0.407 nan 8.230 nan 0.000 0.436 278 D N -1.984 118.442 120.400 0.043 0.000 2.269 278 D HA -0.160 4.477 4.640 -0.004 0.000 0.208 278 D C 2.103 178.370 176.300 -0.054 0.000 0.963 278 D CA 0.624 54.592 54.000 -0.053 0.000 0.864 278 D CB -0.040 40.732 40.800 -0.046 0.000 0.936 278 D HN 0.508 nan 8.370 nan 0.000 0.505 279 Q N 0.408 120.209 119.800 0.001 0.000 2.049 279 Q HA -0.107 4.230 4.340 -0.004 0.000 0.198 279 Q C 1.534 177.549 176.000 0.025 0.000 0.971 279 Q CA 0.896 56.704 55.803 0.009 0.000 0.833 279 Q CB 0.261 29.016 28.738 0.028 0.000 0.896 279 Q HN -0.056 nan 8.270 nan 0.000 0.434 280 K N 1.050 121.504 120.400 0.090 0.000 2.283 280 K HA -0.116 4.202 4.320 -0.004 0.000 0.202 280 K C 1.712 178.405 176.600 0.155 0.000 1.048 280 K CA 1.032 57.422 56.287 0.171 0.000 0.948 280 K CB -0.049 32.632 32.500 0.302 0.000 0.742 280 K HN 0.391 nan 8.250 nan 0.000 0.458 281 K N 0.369 120.708 120.400 -0.103 0.000 2.525 281 K HA -0.027 4.290 4.320 -0.004 0.000 0.192 281 K C 0.849 177.356 176.600 -0.154 0.000 1.029 281 K CA 0.655 56.720 56.287 -0.370 0.000 1.029 281 K CB 0.277 32.145 32.500 -1.053 0.000 0.814 281 K HN -0.051 nan 8.250 nan 0.000 0.503 282 Q N 1.100 120.864 119.800 -0.061 0.000 2.319 282 Q HA 0.045 4.382 4.340 -0.004 0.000 0.209 282 Q C -0.264 175.750 176.000 0.023 0.000 0.884 282 Q CA 0.308 56.097 55.803 -0.024 0.000 0.938 282 Q CB 0.118 28.840 28.738 -0.027 0.000 1.098 282 Q HN 0.325 nan 8.270 nan 0.000 0.517 283 D N 2.783 123.217 120.400 0.057 0.000 2.358 283 D HA 0.020 4.657 4.640 -0.004 0.000 0.258 283 D C -1.403 174.950 176.300 0.087 0.000 1.223 283 D CA -1.780 52.264 54.000 0.073 0.000 0.886 283 D CB 1.463 42.318 40.800 0.092 0.000 1.120 283 D HN -0.059 nan 8.370 nan 0.000 0.482 284 P HA -0.160 nan 4.420 nan 0.000 0.216 284 P C 1.262 178.617 177.300 0.092 0.000 1.150 284 P CA 0.870 64.013 63.100 0.072 0.000 0.837 284 P CB 0.401 32.132 31.700 0.051 0.000 0.786 285 R N 0.054 120.604 120.500 0.084 0.000 2.120 285 R HA -0.069 4.268 4.340 -0.004 0.000 0.234 285 R C 2.389 178.772 176.300 0.138 0.000 1.123 285 R CA 1.693 57.847 56.100 0.090 0.000 0.975 285 R CB -0.951 29.381 30.300 0.053 0.000 0.866 285 R HN 0.236 nan 8.270 nan 0.000 0.446 286 V N -1.436 118.572 119.914 0.157 0.000 2.379 286 V HA -0.203 3.914 4.120 -0.004 0.000 0.245 286 V C 2.251 178.523 176.094 0.297 0.000 1.044 286 V CA 1.625 64.067 62.300 0.237 0.000 1.036 286 V CB -0.750 31.234 31.823 0.268 0.000 0.664 286 V HN 0.250 nan 8.190 nan 0.000 0.453 287 Q N 0.327 120.268 119.800 0.235 0.000 2.077 287 Q HA -0.300 4.038 4.340 -0.004 0.000 0.206 287 Q C 2.063 178.164 176.000 0.168 0.000 0.989 287 Q CA 2.663 58.587 55.803 0.202 0.000 0.853 287 Q CB -0.291 28.531 28.738 0.140 0.000 0.907 287 Q HN 0.731 nan 8.270 nan 0.000 0.418 288 D N -0.269 120.223 120.400 0.152 0.000 2.117 288 D HA -0.155 4.482 4.640 -0.004 0.000 0.197 288 D C 1.562 177.943 176.300 0.135 0.000 0.987 288 D CA 0.907 54.980 54.000 0.121 0.000 0.829 288 D CB -0.416 40.449 40.800 0.108 0.000 0.961 288 D HN 0.299 nan 8.370 nan 0.000 0.460 289 F N 1.495 121.468 119.950 0.038 0.000 2.102 289 F HA -0.137 4.388 4.527 -0.005 0.000 0.298 289 F C 2.096 177.898 175.800 0.003 0.000 1.105 289 F CA 1.209 59.217 58.000 0.013 0.000 1.239 289 F CB -0.321 38.688 39.000 0.014 0.000 0.991 289 F HN -0.123 nan 8.300 nan 0.000 0.474 290 L N -0.099 121.126 121.223 0.004 0.000 2.027 290 L HA -0.226 4.111 4.340 -0.004 0.000 0.206 290 L C 2.635 179.454 176.870 -0.086 0.000 1.074 290 L CA 1.797 56.587 54.840 -0.084 0.000 0.745 290 L CB -1.071 41.077 42.059 0.148 0.000 0.898 290 L HN 0.273 nan 8.230 nan 0.000 0.433 291 Q N 0.291 120.089 119.800 -0.004 0.000 2.112 291 Q HA -0.244 4.094 4.340 -0.004 0.000 0.206 291 Q C 2.349 178.317 176.000 -0.053 0.000 0.987 291 Q CA 1.650 57.451 55.803 -0.004 0.000 0.858 291 Q CB 0.101 28.856 28.738 0.028 0.000 0.905 291 Q HN 0.398 nan 8.270 nan 0.000 0.420 292 R N -0.249 120.197 120.500 -0.091 0.000 2.096 292 R HA -0.199 4.139 4.340 -0.004 0.000 0.229 292 R C 2.634 178.830 176.300 -0.172 0.000 1.134 292 R CA 1.509 57.538 56.100 -0.118 0.000 0.917 292 R CB -1.182 29.038 30.300 -0.133 0.000 0.832 292 R HN 0.428 nan 8.270 nan 0.000 0.430 293 C N 1.303 120.408 119.300 -0.326 0.000 2.304 293 C HA -0.213 4.244 4.460 -0.004 0.000 0.269 293 C C 2.609 177.497 174.990 -0.170 0.000 1.136 293 C CA 1.467 60.284 59.018 -0.336 0.000 1.796 293 C CB -1.185 26.208 27.740 -0.578 0.000 2.017 293 C HN 0.483 nan 8.230 nan 0.000 0.431 294 L N 0.209 121.355 121.223 -0.128 0.000 2.191 294 L HA -0.141 4.196 4.340 -0.004 0.000 0.212 294 L C 2.627 179.475 176.870 -0.037 0.000 1.103 294 L CA 2.021 56.829 54.840 -0.054 0.000 0.769 294 L CB -0.868 41.182 42.059 -0.015 0.000 0.908 294 L HN 0.564 nan 8.230 nan 0.000 0.438 295 E N -0.061 120.115 120.200 -0.041 0.000 2.153 295 E HA -0.162 4.185 4.350 -0.004 0.000 0.194 295 E C 1.127 177.718 176.600 -0.016 0.000 0.988 295 E CA 0.348 56.733 56.400 -0.023 0.000 0.811 295 E CB 0.182 29.870 29.700 -0.020 0.000 0.746 295 E HN 0.252 nan 8.360 nan 0.000 0.466 296 S N 0.786 116.479 115.700 -0.012 0.000 2.531 296 S HA 0.086 4.553 4.470 -0.004 0.000 0.279 296 S C -1.730 172.866 174.600 -0.007 0.000 1.305 296 S CA -1.416 56.804 58.200 0.033 0.000 1.058 296 S CB 1.085 64.324 63.200 0.065 0.000 0.899 296 S HN 0.058 nan 8.310 nan 0.000 0.493 297 P HA 0.096 nan 4.420 nan 0.000 0.242 297 P C 0.093 177.096 177.300 -0.496 0.000 1.197 297 P CA 0.622 63.539 63.100 -0.304 0.000 0.765 297 P CB -0.134 31.306 31.700 -0.433 0.000 0.936 298 F N -0.254 119.685 119.950 -0.019 0.000 2.661 298 F HA 0.141 4.665 4.527 -0.005 0.000 0.306 298 F C 1.435 177.222 175.800 -0.022 0.000 1.094 298 F CA -0.392 57.598 58.000 -0.017 0.000 1.254 298 F CB -0.052 38.936 39.000 -0.019 0.000 1.040 298 F HN -0.160 nan 8.300 nan 0.000 0.562 299 S N 0.732 116.484 115.700 0.087 0.000 2.632 299 S HA 0.678 5.145 4.470 -0.004 0.000 0.271 299 S C -0.159 174.460 174.600 0.032 0.000 1.260 299 S CA -0.751 57.471 58.200 0.036 0.000 1.010 299 S CB 1.433 64.623 63.200 -0.017 0.000 0.965 299 S HN 0.263 nan 8.310 nan 0.000 0.534 300 R N 0.480 121.005 120.500 0.042 0.000 2.513 300 R HA 0.443 4.780 4.340 -0.004 0.000 0.301 300 R C -0.718 175.653 176.300 0.119 0.000 0.968 300 R CA -0.629 55.513 56.100 0.070 0.000 0.872 300 R CB 1.918 32.264 30.300 0.078 0.000 1.177 300 R HN 0.698 nan 8.270 nan 0.000 0.444 301 K N 2.667 123.138 120.400 0.117 0.000 2.144 301 K HA 0.414 4.731 4.320 -0.004 0.000 0.270 301 K C -1.098 175.605 176.600 0.172 0.000 1.005 301 K CA -0.557 55.826 56.287 0.160 0.000 0.932 301 K CB 0.775 33.338 32.500 0.105 0.000 1.021 301 K HN 0.220 nan 8.250 nan 0.000 0.462 302 L N 2.668 124.003 121.223 0.187 0.000 2.422 302 L HA 0.240 4.577 4.340 -0.004 0.000 0.264 302 L C -1.414 175.451 176.870 -0.009 0.000 0.984 302 L CA -0.405 54.457 54.840 0.037 0.000 0.819 302 L CB 1.878 43.830 42.059 -0.178 0.000 1.330 302 L HN 0.695 nan 8.230 nan 0.000 0.410 303 D N 2.367 122.780 120.400 0.021 0.000 2.383 303 D HA 0.115 4.752 4.640 -0.004 0.000 0.245 303 D C 1.085 177.339 176.300 -0.077 0.000 1.263 303 D CA -0.073 53.940 54.000 0.021 0.000 0.936 303 D CB 0.617 41.470 40.800 0.088 0.000 1.053 303 D HN 0.477 nan 8.370 nan 0.000 0.507 304 L N 4.183 125.212 121.223 -0.323 0.000 2.131 304 L HA 0.000 4.338 4.340 -0.004 0.000 0.210 304 L C 1.091 177.674 176.870 -0.478 0.000 1.092 304 L CA 1.656 56.147 54.840 -0.581 0.000 0.759 304 L CB -0.389 41.114 42.059 -0.926 0.000 0.903 304 L HN 0.601 nan 8.230 nan 0.000 0.435 305 W N -1.040 120.288 121.300 0.047 0.000 2.905 305 W HA 0.134 4.791 4.660 -0.006 0.000 0.251 305 W C 1.448 177.989 176.519 0.037 0.000 1.305 305 W CA 0.415 57.780 57.345 0.034 0.000 1.465 305 W CB -0.231 29.250 29.460 0.035 0.000 1.122 305 W HN 0.372 nan 8.180 nan 0.000 0.659 306 S N -1.156 114.666 115.700 0.202 0.000 2.617 306 S HA 0.105 4.573 4.470 -0.004 0.000 0.237 306 S C 0.561 175.223 174.600 0.103 0.000 1.142 306 S CA -0.708 57.571 58.200 0.131 0.000 1.167 306 S CB -1.125 62.136 63.200 0.102 0.000 1.068 306 S HN 0.150 nan 8.310 nan 0.000 0.470 307 F N 2.876 122.808 119.950 -0.030 0.000 2.134 307 F HA 0.055 4.579 4.527 -0.005 0.000 0.299 307 F C 1.694 177.531 175.800 0.061 0.000 1.097 307 F CA 1.421 59.415 58.000 -0.011 0.000 1.264 307 F CB -0.400 38.563 39.000 -0.061 0.000 1.001 307 F HN 0.352 nan 8.300 nan 0.000 0.479 308 L N -0.220 121.009 121.223 0.010 0.000 2.197 308 L HA -0.273 4.065 4.340 -0.004 0.000 0.215 308 L C 2.003 178.769 176.870 -0.174 0.000 1.095 308 L CA 1.519 56.315 54.840 -0.072 0.000 0.764 308 L CB -1.232 40.792 42.059 -0.057 0.000 0.897 308 L HN 0.131 nan 8.230 nan 0.000 0.436 309 D N 0.627 120.943 120.400 -0.140 0.000 2.178 309 D HA -0.128 4.509 4.640 -0.004 0.000 0.201 309 D C 2.276 178.465 176.300 -0.185 0.000 0.980 309 D CA 1.120 55.040 54.000 -0.133 0.000 0.842 309 D CB 0.028 40.783 40.800 -0.074 0.000 0.948 309 D HN 0.378 nan 8.370 nan 0.000 0.472 310 I N 1.185 121.586 120.570 -0.281 0.000 2.090 310 I HA -0.221 3.946 4.170 -0.004 0.000 0.236 310 I C -0.587 175.376 176.117 -0.256 0.000 1.064 310 I CA 1.163 62.297 61.300 -0.276 0.000 1.324 310 I CB -1.406 36.383 38.000 -0.351 0.000 1.044 310 I HN 0.017 nan 8.210 nan 0.000 0.399 311 P HA -0.183 nan 4.420 nan 0.000 0.215 311 P C 1.585 178.727 177.300 -0.263 0.000 1.157 311 P CA 1.416 64.374 63.100 -0.237 0.000 0.868 311 P CB -0.223 31.405 31.700 -0.119 0.000 0.788 312 R N 0.017 120.381 120.500 -0.226 0.000 2.094 312 R HA -0.140 4.198 4.340 -0.004 0.000 0.239 312 R C 2.151 178.347 176.300 -0.173 0.000 1.137 312 R CA 2.307 58.288 56.100 -0.197 0.000 0.943 312 R CB -0.887 29.316 30.300 -0.161 0.000 0.850 312 R HN 0.089 nan 8.270 nan 0.000 0.433 313 S N 0.305 115.908 115.700 -0.162 0.000 2.374 313 S HA -0.194 4.274 4.470 -0.004 0.000 0.227 313 S C 1.823 176.316 174.600 -0.178 0.000 1.037 313 S CA 1.679 59.793 58.200 -0.143 0.000 1.024 313 S CB -0.335 62.789 63.200 -0.126 0.000 0.861 313 S HN 0.320 nan 8.310 nan 0.000 0.456 314 R N 1.358 121.726 120.500 -0.220 0.000 2.062 314 R HA 0.131 4.469 4.340 -0.004 0.000 0.229 314 R C 2.071 178.133 176.300 -0.396 0.000 1.128 314 R CA 1.246 57.158 56.100 -0.314 0.000 0.960 314 R CB -0.905 29.229 30.300 -0.278 0.000 0.855 314 R HN 0.387 nan 8.270 nan 0.000 0.432 315 L N -0.349 120.742 121.223 -0.220 0.000 2.042 315 L HA -0.161 4.176 4.340 -0.004 0.000 0.210 315 L C 2.131 178.993 176.870 -0.013 0.000 1.076 315 L CA 1.152 55.968 54.840 -0.040 0.000 0.749 315 L CB -0.394 41.578 42.059 -0.143 0.000 0.893 315 L HN 0.040 nan 8.230 nan 0.000 0.432 316 V N -0.553 119.309 119.914 -0.086 0.000 3.141 316 V HA -0.206 3.911 4.120 -0.004 0.000 0.265 316 V C 2.278 178.337 176.094 -0.057 0.000 1.126 316 V CA 1.310 63.577 62.300 -0.054 0.000 1.141 316 V CB -0.400 31.382 31.823 -0.067 0.000 0.743 316 V HN 0.376 nan 8.190 nan 0.000 0.492 317 K N -1.356 118.965 120.400 -0.133 0.000 2.323 317 K HA -0.020 4.297 4.320 -0.004 0.000 0.197 317 K C 1.990 178.542 176.600 -0.079 0.000 1.043 317 K CA 0.413 56.620 56.287 -0.134 0.000 0.997 317 K CB -0.026 32.353 32.500 -0.202 0.000 0.807 317 K HN 0.379 nan 8.250 nan 0.000 0.497 318 Y N 1.023 121.337 120.300 0.023 0.000 2.081 318 Y HA -0.183 4.364 4.550 -0.005 0.000 0.280 318 Y C -0.947 174.973 175.900 0.034 0.000 1.163 318 Y CA 1.243 59.373 58.100 0.049 0.000 1.135 318 Y CB -1.490 37.020 38.460 0.085 0.000 0.970 318 Y HN 0.186 nan 8.280 nan 0.000 0.498 319 P HA -0.182 nan 4.420 nan 0.000 0.216 319 P C 1.611 178.950 177.300 0.065 0.000 1.150 319 P CA 1.633 64.793 63.100 0.099 0.000 0.843 319 P CB -0.126 31.612 31.700 0.064 0.000 0.787 320 L N -1.738 119.513 121.223 0.047 0.000 2.044 320 L HA -0.129 4.209 4.340 -0.004 0.000 0.205 320 L C 2.520 179.412 176.870 0.036 0.000 1.075 320 L CA 1.185 56.040 54.840 0.026 0.000 0.747 320 L CB -1.020 41.042 42.059 0.006 0.000 0.903 320 L HN -0.077 nan 8.230 nan 0.000 0.435 321 L N -0.455 120.801 121.223 0.055 0.000 2.012 321 L HA -0.265 4.072 4.340 -0.004 0.000 0.210 321 L C 2.537 179.455 176.870 0.079 0.000 1.073 321 L CA 1.402 56.285 54.840 0.072 0.000 0.748 321 L CB -0.582 41.540 42.059 0.104 0.000 0.891 321 L HN 0.283 nan 8.230 nan 0.000 0.431 322 L N 0.167 121.447 121.223 0.094 0.000 2.056 322 L HA -0.213 4.125 4.340 -0.004 0.000 0.207 322 L C 3.213 180.104 176.870 0.035 0.000 1.078 322 L CA 1.709 56.592 54.840 0.071 0.000 0.749 322 L CB -0.869 41.238 42.059 0.080 0.000 0.901 322 L HN 0.249 nan 8.230 nan 0.000 0.433 323 K N 0.030 120.444 120.400 0.023 0.000 2.148 323 K HA -0.195 4.123 4.320 -0.004 0.000 0.204 323 K C 1.923 178.496 176.600 -0.044 0.000 1.050 323 K CA 1.664 57.945 56.287 -0.009 0.000 0.942 323 K CB -0.584 31.911 32.500 -0.008 0.000 0.724 323 K HN 0.285 nan 8.250 nan 0.000 0.446 324 E N 0.431 120.617 120.200 -0.022 0.000 2.072 324 E HA -0.002 4.346 4.350 -0.004 0.000 0.190 324 E C 1.789 178.372 176.600 -0.029 0.000 0.982 324 E CA 1.050 57.426 56.400 -0.040 0.000 0.803 324 E CB -0.229 29.491 29.700 0.034 0.000 0.755 324 E HN 0.596 nan 8.360 nan 0.000 0.453 325 I N 0.078 120.664 120.570 0.026 0.000 2.226 325 I HA -0.231 3.936 4.170 -0.004 0.000 0.245 325 I C 2.196 178.311 176.117 -0.004 0.000 1.100 325 I CA 0.651 61.979 61.300 0.047 0.000 1.374 325 I CB -0.228 37.800 38.000 0.047 0.000 1.057 325 I HN 0.198 nan 8.210 nan 0.000 0.413 326 L N 1.069 122.273 121.223 -0.033 0.000 2.109 326 L HA -0.160 4.177 4.340 -0.004 0.000 0.207 326 L C 2.413 179.225 176.870 -0.096 0.000 1.086 326 L CA 1.748 56.562 54.840 -0.043 0.000 0.760 326 L CB -0.716 41.329 42.059 -0.023 0.000 0.910 326 L HN 0.090 nan 8.230 nan 0.000 0.437 327 K N -1.352 118.930 120.400 -0.196 0.000 2.173 327 K HA -0.224 4.093 4.320 -0.004 0.000 0.207 327 K C 1.030 177.414 176.600 -0.360 0.000 1.046 327 K CA 1.704 57.788 56.287 -0.338 0.000 0.929 327 K CB -0.106 32.065 32.500 -0.549 0.000 0.720 327 K HN 0.534 nan 8.250 nan 0.000 0.453 328 H N -0.745 118.317 119.070 -0.014 0.000 2.542 328 H HA 0.151 4.705 4.556 -0.004 0.000 0.283 328 H C -0.276 175.022 175.328 -0.050 0.000 1.059 328 H CA 0.037 56.071 56.048 -0.024 0.000 1.162 328 H CB 0.549 30.300 29.762 -0.019 0.000 1.539 328 H HN -0.026 nan 8.280 nan 0.000 0.543 329 T N 4.335 118.892 114.554 0.005 0.000 2.749 329 T HA 0.214 4.561 4.350 -0.004 0.000 0.295 329 T C -2.219 172.465 174.700 -0.027 0.000 0.936 329 T CA -1.231 60.826 62.100 -0.072 0.000 1.060 329 T CB 1.512 70.325 68.868 -0.092 0.000 0.904 329 T HN 0.056 nan 8.240 nan 0.000 0.500 330 P HA 0.158 nan 4.420 nan 0.000 0.265 330 P C 1.063 178.409 177.300 0.077 0.000 1.187 330 P CA 0.025 63.153 63.100 0.046 0.000 0.766 330 P CB 0.403 32.153 31.700 0.083 0.000 0.820 331 K N 2.154 122.589 120.400 0.058 0.000 2.059 331 K HA -0.212 4.105 4.320 -0.004 0.000 0.212 331 K C 1.713 178.354 176.600 0.068 0.000 1.050 331 K CA 2.559 58.877 56.287 0.052 0.000 0.927 331 K CB -1.869 30.653 32.500 0.037 0.000 0.714 331 K HN 0.691 nan 8.250 nan 0.000 0.447 332 E N 1.286 121.532 120.200 0.077 0.000 2.349 332 E HA 0.145 4.492 4.350 -0.004 0.000 0.201 332 E C 0.043 176.690 176.600 0.078 0.000 1.087 332 E CA -0.522 55.915 56.400 0.062 0.000 1.128 332 E CB -0.608 29.115 29.700 0.038 0.000 1.188 332 E HN 0.715 nan 8.360 nan 0.000 0.445 333 H N 0.148 119.228 119.070 0.015 0.000 2.463 333 H HA 0.282 4.835 4.556 -0.005 0.000 0.332 333 H C -1.967 173.371 175.328 0.017 0.000 1.127 333 H CA -2.071 53.987 56.048 0.017 0.000 1.238 333 H CB 2.406 32.182 29.762 0.024 0.000 1.478 333 H HN -0.055 nan 8.280 nan 0.000 0.499 334 P HA -0.108 nan 4.420 nan 0.000 0.218 334 P C 0.844 178.222 177.300 0.130 0.000 1.149 334 P CA 0.894 63.983 63.100 -0.018 0.000 0.817 334 P CB 0.429 32.059 31.700 -0.117 0.000 0.785 335 D N -1.094 119.517 120.400 0.352 0.000 2.221 335 D HA -0.108 4.529 4.640 -0.004 0.000 0.204 335 D C 1.886 178.278 176.300 0.152 0.000 0.982 335 D CA 0.667 54.826 54.000 0.265 0.000 0.857 335 D CB -0.561 40.392 40.800 0.256 0.000 0.934 335 D HN -0.043 nan 8.370 nan 0.000 0.475 336 V N 0.204 120.207 119.914 0.148 0.000 2.233 336 V HA -0.295 3.822 4.120 -0.004 0.000 0.247 336 V C 2.632 178.763 176.094 0.062 0.000 1.050 336 V CA 1.811 64.161 62.300 0.082 0.000 1.010 336 V CB -0.878 30.990 31.823 0.075 0.000 0.637 336 V HN 0.199 nan 8.190 nan 0.000 0.444 337 Q N -0.825 119.012 119.800 0.061 0.000 2.061 337 Q HA -0.145 4.192 4.340 -0.004 0.000 0.204 337 Q C 2.295 178.324 176.000 0.049 0.000 0.984 337 Q CA 2.059 57.889 55.803 0.045 0.000 0.846 337 Q CB -0.612 28.148 28.738 0.037 0.000 0.902 337 Q HN 0.753 nan 8.270 nan 0.000 0.421 338 L N -0.351 120.910 121.223 0.064 0.000 2.017 338 L HA -0.155 4.183 4.340 -0.004 0.000 0.208 338 L C 2.496 179.402 176.870 0.060 0.000 1.073 338 L CA 1.334 56.215 54.840 0.067 0.000 0.745 338 L CB -0.478 41.638 42.059 0.094 0.000 0.894 338 L HN 0.295 nan 8.230 nan 0.000 0.432 339 L N -0.679 120.581 121.223 0.063 0.000 2.046 339 L HA -0.213 4.124 4.340 -0.004 0.000 0.208 339 L C 2.840 179.733 176.870 0.038 0.000 1.077 339 L CA 1.178 56.048 54.840 0.050 0.000 0.747 339 L CB -0.550 41.536 42.059 0.045 0.000 0.896 339 L HN 0.155 nan 8.230 nan 0.000 0.432 340 E N -0.227 119.993 120.200 0.034 0.000 2.070 340 E HA -0.266 4.081 4.350 -0.004 0.000 0.197 340 E C 1.859 178.474 176.600 0.025 0.000 1.004 340 E CA 1.527 57.943 56.400 0.026 0.000 0.805 340 E CB -0.641 29.073 29.700 0.023 0.000 0.744 340 E HN 0.637 nan 8.360 nan 0.000 0.451 341 D N -1.174 119.243 120.400 0.028 0.000 2.144 341 D HA 0.012 4.650 4.640 -0.004 0.000 0.200 341 D C 2.157 178.471 176.300 0.023 0.000 0.978 341 D CA 0.828 54.843 54.000 0.024 0.000 0.833 341 D CB -0.340 40.476 40.800 0.026 0.000 0.961 341 D HN 0.501 nan 8.370 nan 0.000 0.470 342 A N 0.393 123.231 122.820 0.030 0.000 1.933 342 A HA -0.053 4.265 4.320 -0.004 0.000 0.218 342 A C 2.192 179.792 177.584 0.026 0.000 1.175 342 A CA 0.950 53.004 52.037 0.029 0.000 0.628 342 A CB -0.590 18.434 19.000 0.040 0.000 0.814 342 A HN 0.431 nan 8.150 nan 0.000 0.444 343 I N -0.289 120.299 120.570 0.030 0.000 2.208 343 I HA -0.280 3.887 4.170 -0.004 0.000 0.245 343 I C 2.357 178.486 176.117 0.021 0.000 1.097 343 I CA 1.133 62.452 61.300 0.031 0.000 1.363 343 I CB -0.296 37.720 38.000 0.027 0.000 1.051 343 I HN 0.309 nan 8.210 nan 0.000 0.413 344 L N 0.068 121.300 121.223 0.016 0.000 2.046 344 L HA -0.230 4.107 4.340 -0.004 0.000 0.208 344 L C 2.549 179.421 176.870 0.003 0.000 1.077 344 L CA 1.073 55.918 54.840 0.009 0.000 0.747 344 L CB -0.485 41.579 42.059 0.008 0.000 0.896 344 L HN 0.230 nan 8.230 nan 0.000 0.432 345 I N 0.356 120.927 120.570 0.000 0.000 2.127 345 I HA -0.300 3.867 4.170 -0.004 0.000 0.241 345 I C 3.165 179.270 176.117 -0.020 0.000 1.075 345 I CA 2.086 63.377 61.300 -0.014 0.000 1.334 345 I CB -1.277 36.711 38.000 -0.020 0.000 1.040 345 I HN 0.231 nan 8.210 nan 0.000 0.405 346 I N 0.326 120.890 120.570 -0.010 0.000 2.194 346 I HA -0.305 3.863 4.170 -0.004 0.000 0.246 346 I C 2.447 178.570 176.117 0.010 0.000 1.093 346 I CA 2.076 63.376 61.300 0.000 0.000 1.355 346 I CB -1.346 36.682 38.000 0.046 0.000 1.046 346 I HN 0.329 nan 8.210 nan 0.000 0.413 347 Q N 0.462 120.269 119.800 0.012 0.000 2.119 347 Q HA -0.063 4.274 4.340 -0.004 0.000 0.201 347 Q C 2.560 178.560 176.000 -0.000 0.000 0.972 347 Q CA 1.389 57.197 55.803 0.009 0.000 0.847 347 Q CB -0.428 28.316 28.738 0.009 0.000 0.903 347 Q HN 0.823 nan 8.270 nan 0.000 0.433 348 G N 0.231 109.028 108.800 -0.005 0.000 2.414 348 G HA2 -0.216 3.742 3.960 -0.004 0.000 0.215 348 G HA3 -0.216 3.742 3.960 -0.004 0.000 0.215 348 G C 1.492 176.385 174.900 -0.012 0.000 1.188 348 G CA 0.853 45.947 45.100 -0.009 0.000 0.783 348 G HN 0.216 nan 8.290 nan 0.000 0.537 349 V N 1.134 121.036 119.914 -0.020 0.000 2.380 349 V HA -0.185 3.932 4.120 -0.004 0.000 0.251 349 V C 2.919 179.005 176.094 -0.014 0.000 1.063 349 V CA 1.542 63.828 62.300 -0.025 0.000 1.055 349 V CB -0.489 31.305 31.823 -0.048 0.000 0.657 349 V HN 0.334 nan 8.190 nan 0.000 0.455 350 L N 0.784 122.001 121.223 -0.010 0.000 2.027 350 L HA -0.153 4.184 4.340 -0.004 0.000 0.206 350 L C 2.739 179.602 176.870 -0.012 0.000 1.074 350 L CA 1.901 56.734 54.840 -0.012 0.000 0.745 350 L CB -0.751 41.305 42.059 -0.005 0.000 0.898 350 L HN 0.558 nan 8.230 nan 0.000 0.433 351 S N -1.267 114.428 115.700 -0.009 0.000 2.423 351 S HA -0.155 4.313 4.470 -0.004 0.000 0.231 351 S C 1.282 175.879 174.600 -0.005 0.000 1.014 351 S CA 1.058 59.253 58.200 -0.008 0.000 0.965 351 S CB -0.434 62.763 63.200 -0.006 0.000 0.785 351 S HN 0.382 nan 8.310 nan 0.000 0.495 352 D N 1.125 121.523 120.400 -0.003 0.000 2.338 352 D HA 0.225 4.862 4.640 -0.004 0.000 0.239 352 D C 1.191 177.497 176.300 0.009 0.000 1.095 352 D CA 0.479 54.480 54.000 0.002 0.000 0.888 352 D CB -0.001 40.800 40.800 0.002 0.000 0.899 352 D HN 0.612 nan 8.370 nan 0.000 0.525 353 I N -1.556 119.016 120.570 0.003 0.000 4.866 353 I HA -0.007 4.161 4.170 -0.004 0.000 0.325 353 I C 0.691 176.801 176.117 -0.012 0.000 1.240 353 I CA -0.390 60.912 61.300 0.004 0.000 1.355 353 I CB 0.160 38.167 38.000 0.011 0.000 1.395 353 I HN -0.239 nan 8.210 nan 0.000 0.479 354 N N 0.000 118.689 118.700 -0.019 0.000 1.763 354 N HA 0.000 4.737 4.740 -0.004 0.000 0.220 354 N CA 0.000 53.035 53.050 -0.025 0.000 0.885 354 N CB 0.000 38.472 38.487 -0.025 0.000 1.341 354 N HN 0.000 nan 8.380 nan 0.000 0.667