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 2uzp_1_B DATA FIRST_RESID 0 DATA SEQUENCE MXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXHTERRG RLQLEIRAPT ADEIHVTVGE ARNLIPMDPN GLSDPYVKLK DATA SEQUENCE LIPDPRNLTK QKTRTVKATL NPVWNETFVF NLKPGDVERR LSVEVWDWDR DATA SEQUENCE TSRNDFMGAM SFGVSELLKA PVDGWYKLLN QEEGEYYNVP VADA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.188 176.300 -0.186 0.000 1.140 0 M CA 0.000 55.205 55.300 -0.159 0.000 0.988 0 M CB 0.000 32.426 32.600 -0.290 0.000 1.302 155 T N 2.190 116.831 114.554 0.145 0.000 2.784 155 T HA 0.132 4.482 4.350 0.001 0.000 0.291 155 T C 0.410 175.152 174.700 0.069 0.000 0.942 155 T CA 0.156 62.309 62.100 0.087 0.000 1.161 155 T CB 0.679 69.585 68.868 0.063 0.000 0.885 155 T HN 0.276 nan 8.240 nan 0.000 0.534 156 E N 2.697 122.931 120.200 0.057 0.000 2.130 156 E HA 0.217 4.567 4.350 0.001 0.000 0.284 156 E C 0.856 177.476 176.600 0.032 0.000 1.018 156 E CA -0.439 55.990 56.400 0.049 0.000 0.817 156 E CB 1.045 30.773 29.700 0.046 0.000 1.078 156 E HN 0.513 nan 8.360 nan 0.000 0.396 157 R N 2.234 122.752 120.500 0.029 0.000 2.404 157 R HA 0.195 4.535 4.340 0.001 0.000 0.237 157 R C 0.991 177.298 176.300 0.011 0.000 0.907 157 R CA 0.118 56.230 56.100 0.019 0.000 1.063 157 R CB 0.607 30.919 30.300 0.021 0.000 1.134 157 R HN 0.207 nan 8.270 nan 0.000 0.529 158 R N 0.318 120.825 120.500 0.011 0.000 2.549 158 R HA 0.235 4.575 4.340 0.001 0.000 0.344 158 R C 0.072 176.375 176.300 0.004 0.000 0.979 158 R CA 0.315 56.410 56.100 -0.009 0.000 1.140 158 R CB 1.843 32.125 30.300 -0.030 0.000 1.377 158 R HN 0.231 nan 8.270 nan 0.000 0.541 159 G N 2.121 110.939 108.800 0.030 0.000 2.631 159 G HA2 -0.234 3.727 3.960 0.001 0.000 0.504 159 G HA3 -0.234 3.727 3.960 0.001 0.000 0.504 159 G C -1.153 173.813 174.900 0.110 0.000 1.306 159 G CA -0.741 44.394 45.100 0.059 0.000 0.897 159 G HN 0.317 nan 8.290 nan 0.000 0.520 160 R N -1.521 119.088 120.500 0.182 0.000 2.795 160 R HA 0.855 5.196 4.340 0.001 0.000 0.275 160 R C -1.324 175.266 176.300 0.484 0.000 0.981 160 R CA -1.128 55.161 56.100 0.316 0.000 0.917 160 R CB 2.109 32.590 30.300 0.301 0.000 1.202 160 R HN 1.168 nan 8.270 nan 0.000 0.469 161 L N 1.109 122.613 121.223 0.468 0.000 2.385 161 L HA 0.367 4.708 4.340 0.001 0.000 0.273 161 L C -1.028 175.893 176.870 0.085 0.000 0.990 161 L CA -0.495 54.527 54.840 0.303 0.000 0.821 161 L CB 2.168 44.360 42.059 0.221 0.000 1.279 161 L HN 0.678 nan 8.230 nan 0.000 0.412 162 Q N 5.028 124.572 119.800 -0.427 0.000 2.278 162 Q HA 0.546 4.886 4.340 0.001 0.000 0.257 162 Q C -1.818 174.024 176.000 -0.263 0.000 0.928 162 Q CA -0.276 55.046 55.803 -0.801 0.000 0.932 162 Q CB 1.246 29.078 28.738 -1.510 0.000 1.221 162 Q HN 0.772 nan 8.270 nan 0.000 0.434 163 L N 2.451 123.594 121.223 -0.133 0.000 2.409 163 L HA 0.541 4.881 4.340 0.001 0.000 0.262 163 L C -0.500 176.323 176.870 -0.079 0.000 0.992 163 L CA -0.652 54.135 54.840 -0.089 0.000 0.817 163 L CB 2.549 44.523 42.059 -0.142 0.000 1.350 163 L HN 0.574 nan 8.230 nan 0.000 0.411 164 E N 3.001 123.154 120.200 -0.078 0.000 2.218 164 E HA 0.604 4.955 4.350 0.001 0.000 0.263 164 E C -1.650 174.897 176.600 -0.089 0.000 0.879 164 E CA -0.505 55.857 56.400 -0.063 0.000 0.762 164 E CB 1.877 31.561 29.700 -0.025 0.000 1.166 164 E HN 0.456 nan 8.360 nan 0.000 0.415 165 I N 4.428 124.917 120.570 -0.135 0.000 2.478 165 I HA 0.503 4.674 4.170 0.001 0.000 0.287 165 I C -0.270 175.796 176.117 -0.086 0.000 1.042 165 I CA -0.890 60.323 61.300 -0.146 0.000 1.067 165 I CB 1.506 39.308 38.000 -0.330 0.000 1.233 165 I HN 0.281 nan 8.210 nan 0.000 0.431 166 R N 4.146 124.631 120.500 -0.026 0.000 2.807 166 R HA 0.781 5.121 4.340 0.001 0.000 0.276 166 R C -0.946 175.347 176.300 -0.012 0.000 0.979 166 R CA -1.099 54.985 56.100 -0.026 0.000 0.928 166 R CB 2.492 32.770 30.300 -0.037 0.000 1.191 166 R HN 0.696 nan 8.270 nan 0.000 0.471 167 A N 3.143 125.947 122.820 -0.027 0.000 2.511 167 A HA 0.445 4.765 4.320 0.001 0.000 0.340 167 A C -1.791 175.761 177.584 -0.054 0.000 1.396 167 A CA -1.360 50.667 52.037 -0.017 0.000 0.887 167 A CB 0.590 19.588 19.000 -0.002 0.000 1.145 167 A HN 0.390 nan 8.150 nan 0.000 0.497 168 P HA -0.060 nan 4.420 nan 0.000 0.217 168 P C 0.874 178.134 177.300 -0.067 0.000 1.150 168 P CA 1.885 64.901 63.100 -0.140 0.000 0.832 168 P CB 0.128 31.659 31.700 -0.281 0.000 0.787 169 T N -5.513 109.022 114.554 -0.033 0.000 2.858 169 T HA 0.693 5.043 4.350 0.001 0.000 0.285 169 T C 0.962 175.667 174.700 0.009 0.000 1.052 169 T CA -0.303 61.794 62.100 -0.006 0.000 1.009 169 T CB 1.356 70.228 68.868 0.007 0.000 1.241 169 T HN -0.102 nan 8.240 nan 0.000 0.542 170 A N -0.827 122.001 122.820 0.013 0.000 2.168 170 A HA 0.326 4.646 4.320 0.001 0.000 0.215 170 A C 1.851 179.452 177.584 0.029 0.000 1.152 170 A CA 1.485 53.533 52.037 0.018 0.000 0.716 170 A CB -1.499 17.510 19.000 0.015 0.000 0.794 170 A HN 1.067 nan 8.150 nan 0.000 0.465 171 D N -0.759 119.663 120.400 0.036 0.000 2.398 171 D HA 0.357 4.997 4.640 0.001 0.000 0.210 171 D C 0.356 176.701 176.300 0.075 0.000 1.094 171 D CA 0.133 54.162 54.000 0.048 0.000 0.839 171 D CB 0.082 40.906 40.800 0.040 0.000 0.963 171 D HN 0.597 nan 8.370 nan 0.000 0.506 172 E N -0.509 119.745 120.200 0.091 0.000 2.272 172 E HA 0.600 4.950 4.350 0.001 0.000 0.269 172 E C -1.231 175.475 176.600 0.177 0.000 0.877 172 E CA -0.502 55.992 56.400 0.157 0.000 0.755 172 E CB 2.829 32.650 29.700 0.202 0.000 1.192 172 E HN 0.256 nan 8.360 nan 0.000 0.422 173 I N 2.723 123.432 120.570 0.232 0.000 2.406 173 I HA 0.284 4.454 4.170 0.001 0.000 0.290 173 I C -0.431 175.890 176.117 0.341 0.000 0.999 173 I CA -0.630 60.797 61.300 0.212 0.000 1.124 173 I CB 1.354 39.405 38.000 0.084 0.000 1.289 173 I HN 0.418 nan 8.210 nan 0.000 0.441 174 H N 5.458 124.574 119.070 0.075 0.000 2.541 174 H HA 0.422 4.978 4.556 0.001 0.000 0.316 174 H C -0.917 174.453 175.328 0.068 0.000 1.043 174 H CA -0.737 55.365 56.048 0.089 0.000 1.232 174 H CB 2.207 31.994 29.762 0.042 0.000 1.406 174 H HN 0.221 nan 8.280 nan 0.000 0.469 175 V N 4.177 124.216 119.914 0.207 0.000 2.384 175 V HA 0.147 4.268 4.120 0.001 0.000 0.287 175 V C 0.319 176.523 176.094 0.183 0.000 1.020 175 V CA -0.594 61.788 62.300 0.135 0.000 0.850 175 V CB 1.638 33.531 31.823 0.117 0.000 0.987 175 V HN 0.774 nan 8.190 nan 0.000 0.436 176 T N 4.529 119.141 114.554 0.097 0.000 2.756 176 T HA 0.410 4.760 4.350 0.001 0.000 0.290 176 T C -0.120 174.633 174.700 0.088 0.000 0.985 176 T CA -0.317 61.842 62.100 0.098 0.000 0.955 176 T CB 1.273 70.171 68.868 0.049 0.000 0.930 176 T HN 0.349 nan 8.240 nan 0.000 0.451 177 V N 4.182 124.194 119.914 0.163 0.000 2.408 177 V HA 0.401 4.521 4.120 0.001 0.000 0.267 177 V C 1.313 177.532 176.094 0.209 0.000 1.047 177 V CA -0.014 62.366 62.300 0.133 0.000 0.937 177 V CB 0.816 32.681 31.823 0.071 0.000 0.999 177 V HN 1.073 nan 8.190 nan 0.000 0.472 178 G N 4.877 113.766 108.800 0.148 0.000 2.670 178 G HA2 0.258 4.219 3.960 0.001 0.000 0.219 178 G HA3 0.258 4.219 3.960 0.001 0.000 0.219 178 G C 0.229 175.268 174.900 0.232 0.000 1.342 178 G CA 0.615 45.785 45.100 0.117 0.000 0.902 178 G HN 0.763 nan 8.290 nan 0.000 0.553 179 E N -2.014 118.277 120.200 0.151 0.000 2.437 179 E HA 0.659 5.009 4.350 0.001 0.000 0.280 179 E C -1.369 175.352 176.600 0.201 0.000 1.044 179 E CA -1.009 55.463 56.400 0.119 0.000 0.826 179 E CB 1.471 31.204 29.700 0.055 0.000 1.358 179 E HN 0.516 nan 8.360 nan 0.000 0.459 180 A N 0.953 123.873 122.820 0.167 0.000 2.413 180 A HA 0.838 5.159 4.320 0.001 0.000 0.307 180 A C -0.964 176.773 177.584 0.255 0.000 1.087 180 A CA -0.911 51.312 52.037 0.309 0.000 0.750 180 A CB 1.517 20.703 19.000 0.310 0.000 1.296 180 A HN 0.454 nan 8.150 nan 0.000 0.423 181 R N 1.381 122.051 120.500 0.284 0.000 2.686 181 R HA 0.440 4.781 4.340 0.001 0.000 0.283 181 R C -0.921 175.421 176.300 0.070 0.000 0.978 181 R CA -0.789 55.384 56.100 0.121 0.000 0.897 181 R CB 1.294 31.602 30.300 0.013 0.000 1.192 181 R HN 0.867 nan 8.270 nan 0.000 0.457 182 N N 0.956 119.672 118.700 0.026 0.000 2.740 182 N HA -0.183 4.557 4.740 0.001 0.000 0.248 182 N C -0.286 175.236 175.510 0.020 0.000 1.062 182 N CA 0.602 53.659 53.050 0.012 0.000 0.704 182 N CB -1.173 37.310 38.487 -0.007 0.000 0.968 182 N HN 0.496 nan 8.380 nan 0.000 0.547 183 L N 0.195 121.433 121.223 0.026 0.000 2.472 183 L HA 0.233 4.573 4.340 0.001 0.000 0.260 183 L C 1.277 178.148 176.870 0.000 0.000 1.209 183 L CA -0.213 54.636 54.840 0.015 0.000 0.817 183 L CB 0.312 42.387 42.059 0.026 0.000 1.106 183 L HN 0.041 nan 8.230 nan 0.000 0.479 184 I N 2.297 122.856 120.570 -0.017 0.000 2.395 184 I HA 0.220 4.391 4.170 0.001 0.000 0.289 184 I C -2.000 174.112 176.117 -0.008 0.000 1.023 184 I CA -2.442 58.848 61.300 -0.016 0.000 1.350 184 I CB 0.803 38.785 38.000 -0.030 0.000 1.409 184 I HN 0.225 nan 8.210 nan 0.000 0.507 185 P HA 0.132 nan 4.420 nan 0.000 0.267 185 P C 0.062 177.369 177.300 0.011 0.000 1.205 185 P CA 0.002 63.109 63.100 0.012 0.000 0.765 185 P CB 0.589 32.297 31.700 0.013 0.000 0.828 186 M N 0.770 120.383 119.600 0.022 0.000 2.410 186 M HA 0.239 4.719 4.480 0.001 0.000 0.376 186 M C -0.519 175.801 176.300 0.034 0.000 1.051 186 M CA 0.104 55.417 55.300 0.022 0.000 0.949 186 M CB 0.244 32.854 32.600 0.016 0.000 1.577 186 M HN 0.223 nan 8.290 nan 0.000 0.560 187 D N -0.097 120.325 120.400 0.037 0.000 2.477 187 D HA 0.438 5.079 4.640 0.001 0.000 0.234 187 D C -1.832 174.486 176.300 0.030 0.000 1.048 187 D CA -1.230 52.793 54.000 0.037 0.000 0.959 187 D CB 1.944 42.777 40.800 0.056 0.000 1.408 187 D HN -0.170 nan 8.370 nan 0.000 0.496 188 P HA -0.086 nan 4.420 nan 0.000 0.220 188 P C 0.703 178.017 177.300 0.024 0.000 1.148 188 P CA 0.882 63.995 63.100 0.021 0.000 0.803 188 P CB 0.145 31.856 31.700 0.018 0.000 0.782 189 N N -0.590 118.129 118.700 0.030 0.000 2.515 189 N HA 0.031 4.772 4.740 0.001 0.000 0.191 189 N C 1.193 176.719 175.510 0.028 0.000 1.182 189 N CA 0.852 53.920 53.050 0.030 0.000 0.879 189 N CB -1.242 37.268 38.487 0.038 0.000 0.984 189 N HN 0.163 nan 8.380 nan 0.000 0.453 190 G N -0.623 108.192 108.800 0.026 0.000 2.143 190 G HA2 -0.254 3.707 3.960 0.001 0.000 0.248 190 G HA3 -0.254 3.707 3.960 0.001 0.000 0.248 190 G C -0.293 174.623 174.900 0.026 0.000 0.991 190 G CA 0.730 45.843 45.100 0.022 0.000 0.689 190 G HN 0.395 nan 8.290 nan 0.000 0.522 191 L N -1.264 119.981 121.223 0.037 0.000 2.171 191 L HA 0.927 5.267 4.340 0.001 0.000 0.253 191 L C 0.506 177.412 176.870 0.060 0.000 1.054 191 L CA -1.036 53.831 54.840 0.044 0.000 0.927 191 L CB 1.957 44.045 42.059 0.049 0.000 1.513 191 L HN 0.127 nan 8.230 nan 0.000 0.471 192 S N -1.608 114.139 115.700 0.079 0.000 2.705 192 S HA 0.408 4.879 4.470 0.001 0.000 0.280 192 S C -1.842 172.856 174.600 0.164 0.000 1.174 192 S CA -0.676 57.592 58.200 0.114 0.000 0.823 192 S CB 1.991 65.246 63.200 0.091 0.000 1.162 192 S HN 0.537 nan 8.310 nan 0.000 0.487 193 D N 2.313 122.862 120.400 0.249 0.000 2.502 193 D HA 0.292 4.932 4.640 0.001 0.000 0.301 193 D C -2.818 173.726 176.300 0.407 0.000 1.202 193 D CA -1.112 53.082 54.000 0.323 0.000 0.878 193 D CB 1.155 42.243 40.800 0.481 0.000 1.062 193 D HN 0.103 nan 8.370 nan 0.000 0.499 194 P HA 0.169 nan 4.420 nan 0.000 0.280 194 P C -0.849 176.876 177.300 0.708 0.000 1.244 194 P CA -0.159 63.208 63.100 0.445 0.000 0.784 194 P CB 0.313 32.246 31.700 0.387 0.000 0.913 195 Y N -0.076 120.489 120.300 0.441 0.000 2.609 195 Y HA 0.793 5.344 4.550 0.001 0.000 0.342 195 Y C -1.445 174.426 175.900 -0.048 0.000 1.058 195 Y CA -1.643 56.601 58.100 0.241 0.000 1.055 195 Y CB 0.842 39.401 38.460 0.165 0.000 1.292 195 Y HN 0.027 nan 8.280 nan 0.000 0.476 196 V N 2.241 121.932 119.914 -0.372 0.000 2.495 196 V HA 0.408 4.528 4.120 0.001 0.000 0.298 196 V C -0.619 175.363 176.094 -0.186 0.000 1.031 196 V CA -0.988 61.062 62.300 -0.417 0.000 0.871 196 V CB 1.469 32.878 31.823 -0.691 0.000 0.988 196 V HN 0.767 nan 8.190 nan 0.000 0.432 197 K N 5.060 125.406 120.400 -0.091 0.000 2.213 197 K HA 0.716 5.037 4.320 0.001 0.000 0.270 197 K C -1.384 175.164 176.600 -0.086 0.000 1.002 197 K CA -0.520 55.744 56.287 -0.039 0.000 0.868 197 K CB 1.037 33.556 32.500 0.033 0.000 1.093 197 K HN 0.621 nan 8.250 nan 0.000 0.454 198 L N 5.114 126.258 121.223 -0.131 0.000 2.346 198 L HA 0.580 4.920 4.340 0.001 0.000 0.276 198 L C -0.520 176.383 176.870 0.054 0.000 1.006 198 L CA -0.803 53.994 54.840 -0.072 0.000 0.817 198 L CB 1.678 43.682 42.059 -0.092 0.000 1.272 198 L HN 0.746 nan 8.230 nan 0.000 0.421 199 K N 2.650 123.060 120.400 0.016 0.000 2.548 199 K HA 0.636 4.956 4.320 0.001 0.000 0.282 199 K C -1.643 174.927 176.600 -0.049 0.000 1.006 199 K CA -1.016 55.316 56.287 0.074 0.000 0.892 199 K CB 1.907 34.437 32.500 0.050 0.000 1.499 199 K HN 0.366 nan 8.250 nan 0.000 0.433 200 L N 2.806 124.032 121.223 0.005 0.000 2.264 200 L HA 0.512 4.852 4.340 0.001 0.000 0.289 200 L C -0.001 176.853 176.870 -0.025 0.000 1.044 200 L CA -1.003 53.806 54.840 -0.052 0.000 0.807 200 L CB 0.834 42.886 42.059 -0.011 0.000 1.192 200 L HN 0.609 nan 8.230 nan 0.000 0.425 201 I N 1.581 122.121 120.570 -0.050 0.000 2.648 201 I HA 0.645 4.815 4.170 0.001 0.000 0.304 201 I C -2.442 173.649 176.117 -0.043 0.000 1.009 201 I CA -2.607 58.664 61.300 -0.048 0.000 1.114 201 I CB 1.919 39.873 38.000 -0.077 0.000 1.293 201 I HN 0.291 nan 8.210 nan 0.000 0.449 202 P HA 0.109 nan 4.420 nan 0.000 0.271 202 P C -1.131 176.162 177.300 -0.011 0.000 1.218 202 P CA 0.175 63.260 63.100 -0.025 0.000 0.780 202 P CB 0.780 32.471 31.700 -0.015 0.000 0.901 203 D N 3.041 123.436 120.400 -0.009 0.000 2.400 203 D HA 0.189 4.829 4.640 0.001 0.000 0.272 203 D C -1.481 174.818 176.300 -0.002 0.000 1.220 203 D CA -1.927 52.073 54.000 0.000 0.000 0.897 203 D CB 0.762 41.566 40.800 0.006 0.000 1.134 203 D HN 0.140 nan 8.370 nan 0.000 0.507 204 P HA -0.056 nan 4.420 nan 0.000 0.218 204 P C 1.330 178.629 177.300 -0.001 0.000 1.152 204 P CA 0.674 63.774 63.100 -0.001 0.000 0.826 204 P CB 0.353 32.053 31.700 0.000 0.000 0.790 205 R N 0.011 120.512 120.500 0.001 0.000 2.307 205 R HA 0.059 4.400 4.340 0.001 0.000 0.199 205 R C 0.850 177.149 176.300 -0.002 0.000 1.000 205 R CA 0.824 56.924 56.100 0.000 0.000 1.023 205 R CB -1.849 28.452 30.300 0.002 0.000 0.908 205 R HN 0.277 nan 8.270 nan 0.000 0.473 206 N N -1.205 117.494 118.700 -0.001 0.000 2.727 206 N HA -0.142 4.599 4.740 0.001 0.000 0.251 206 N C 0.162 175.670 175.510 -0.003 0.000 1.040 206 N CA 1.050 54.098 53.050 -0.003 0.000 0.712 206 N CB -1.592 36.889 38.487 -0.010 0.000 0.912 206 N HN 0.558 nan 8.380 nan 0.000 0.545 207 L N -1.763 119.463 121.223 0.005 0.000 2.672 207 L HA 0.163 4.503 4.340 0.001 0.000 0.236 207 L C 1.979 178.852 176.870 0.005 0.000 1.092 207 L CA 1.006 55.847 54.840 0.002 0.000 0.887 207 L CB 0.250 42.312 42.059 0.005 0.000 1.168 207 L HN 0.480 nan 8.230 nan 0.000 0.502 208 T N -3.362 111.212 114.554 0.034 0.000 3.069 208 T HA 0.042 4.392 4.350 0.001 0.000 0.252 208 T C 0.755 175.501 174.700 0.077 0.000 1.053 208 T CA -0.310 61.836 62.100 0.077 0.000 0.964 208 T CB 0.063 69.044 68.868 0.187 0.000 1.005 208 T HN -0.002 nan 8.240 nan 0.000 0.532 209 K N 1.930 122.347 120.400 0.028 0.000 2.451 209 K HA 0.115 4.435 4.320 0.001 0.000 0.280 209 K C -0.378 176.198 176.600 -0.039 0.000 1.020 209 K CA 0.296 56.589 56.287 0.009 0.000 1.008 209 K CB 0.302 32.792 32.500 -0.017 0.000 0.917 209 K HN 0.434 nan 8.250 nan 0.000 0.478 210 Q N 3.111 122.875 119.800 -0.061 0.000 2.421 210 Q HA 0.382 4.722 4.340 0.001 0.000 0.280 210 Q C -1.452 174.416 176.000 -0.220 0.000 1.085 210 Q CA -1.156 54.565 55.803 -0.136 0.000 0.807 210 Q CB 2.599 31.205 28.738 -0.221 0.000 1.405 210 Q HN 0.685 nan 8.270 nan 0.000 0.419 211 K N -1.275 119.031 120.400 -0.157 0.000 2.551 211 K HA 0.536 4.856 4.320 0.001 0.000 0.269 211 K C -0.550 176.090 176.600 0.067 0.000 0.949 211 K CA -0.794 55.415 56.287 -0.130 0.000 0.849 211 K CB 1.600 34.117 32.500 0.028 0.000 1.411 211 K HN 0.635 nan 8.250 nan 0.000 0.432 212 T N -0.704 113.878 114.554 0.047 0.000 2.726 212 T HA 0.259 4.609 4.350 0.001 0.000 0.294 212 T C 0.388 175.179 174.700 0.151 0.000 1.013 212 T CA -0.701 61.503 62.100 0.174 0.000 0.996 212 T CB 0.482 69.201 68.868 -0.248 0.000 1.016 212 T HN 0.554 nan 8.240 nan 0.000 0.529 213 R N 0.119 120.744 120.500 0.208 0.000 2.738 213 R HA 0.293 4.633 4.340 0.001 0.000 0.268 213 R C 0.187 176.673 176.300 0.310 0.000 1.062 213 R CA -0.228 55.981 56.100 0.181 0.000 1.158 213 R CB 0.154 30.552 30.300 0.163 0.000 1.046 213 R HN 0.647 nan 8.270 nan 0.000 0.493 214 T N 1.464 116.112 114.554 0.156 0.000 2.856 214 T HA 0.223 4.574 4.350 0.001 0.000 0.292 214 T C -0.262 174.543 174.700 0.175 0.000 0.980 214 T CA -0.499 61.730 62.100 0.216 0.000 1.091 214 T CB 1.139 69.963 68.868 -0.075 0.000 0.936 214 T HN 0.137 nan 8.240 nan 0.000 0.503 215 V N 5.421 125.472 119.914 0.229 0.000 2.347 215 V HA 0.303 4.423 4.120 0.001 0.000 0.280 215 V C 0.362 176.496 176.094 0.068 0.000 1.021 215 V CA -0.973 61.362 62.300 0.059 0.000 0.847 215 V CB 1.080 32.841 31.823 -0.104 0.000 0.990 215 V HN 0.685 nan 8.190 nan 0.000 0.444 216 K N 3.346 123.761 120.400 0.025 0.000 2.270 216 K HA 0.548 4.868 4.320 0.001 0.000 0.276 216 K C 0.751 177.383 176.600 0.054 0.000 1.023 216 K CA 0.445 56.763 56.287 0.052 0.000 0.955 216 K CB 1.146 33.653 32.500 0.011 0.000 0.975 216 K HN 1.134 nan 8.250 nan 0.000 0.471 217 A N 1.277 124.150 122.820 0.087 0.000 2.475 217 A HA -0.161 4.159 4.320 0.001 0.000 0.295 217 A C 0.184 177.789 177.584 0.035 0.000 1.457 217 A CA 1.463 53.539 52.037 0.065 0.000 0.734 217 A CB -1.766 17.265 19.000 0.052 0.000 1.118 217 A HN 0.692 nan 8.150 nan 0.000 0.400 218 T N -1.088 113.488 114.554 0.036 0.000 2.840 218 T HA 0.610 4.961 4.350 0.001 0.000 0.317 218 T C 0.325 175.034 174.700 0.014 0.000 1.401 218 T CA -0.049 62.055 62.100 0.007 0.000 1.028 218 T CB 0.790 69.638 68.868 -0.034 0.000 1.317 218 T HN 0.750 nan 8.240 nan 0.000 0.495 219 L N 2.463 123.687 121.223 0.002 0.000 2.766 219 L HA 0.493 4.833 4.340 0.001 0.000 0.242 219 L C 0.718 177.585 176.870 -0.005 0.000 1.136 219 L CA -0.096 54.749 54.840 0.007 0.000 0.933 219 L CB 0.229 42.294 42.059 0.009 0.000 1.241 219 L HN 0.497 nan 8.230 nan 0.000 0.522 220 N N 1.007 119.685 118.700 -0.035 0.000 2.672 220 N HA 0.224 4.965 4.740 0.001 0.000 0.295 220 N C -2.637 172.792 175.510 -0.136 0.000 1.924 220 N CA -0.689 52.334 53.050 -0.045 0.000 0.851 220 N CB 1.347 39.821 38.487 -0.021 0.000 1.281 220 N HN 0.005 nan 8.380 nan 0.000 0.494 221 P HA 0.142 nan 4.420 nan 0.000 0.271 221 P C -0.180 176.705 177.300 -0.691 0.000 1.218 221 P CA -0.115 62.641 63.100 -0.573 0.000 0.780 221 P CB 1.670 32.811 31.700 -0.931 0.000 0.901 222 V N 4.107 123.670 119.914 -0.586 0.000 2.409 222 V HA 0.212 4.332 4.120 0.001 0.000 0.291 222 V C 0.591 176.455 176.094 -0.383 0.000 1.020 222 V CA -0.254 61.826 62.300 -0.366 0.000 0.848 222 V CB 1.556 33.293 31.823 -0.142 0.000 0.990 222 V HN 0.715 nan 8.190 nan 0.000 0.430 223 W N 1.221 122.553 121.300 0.054 0.000 2.922 223 W HA 0.156 4.816 4.660 0.000 0.000 0.260 223 W C 0.787 177.327 176.519 0.036 0.000 1.088 223 W CA -0.112 57.269 57.345 0.060 0.000 1.694 223 W CB -0.117 29.403 29.460 0.100 0.000 1.064 223 W HN 0.684 nan 8.180 nan 0.000 0.611 224 N N 1.994 120.870 118.700 0.294 0.000 2.714 224 N HA -0.188 4.552 4.740 0.001 0.000 0.253 224 N C -0.829 174.742 175.510 0.102 0.000 1.024 224 N CA 1.208 54.349 53.050 0.152 0.000 0.726 224 N CB -1.527 37.009 38.487 0.082 0.000 0.908 224 N HN 0.399 nan 8.380 nan 0.000 0.542 225 E N -0.295 119.979 120.200 0.122 0.000 2.212 225 E HA 0.442 4.793 4.350 0.001 0.000 0.268 225 E C -0.351 176.148 176.600 -0.169 0.000 0.902 225 E CA -0.562 55.793 56.400 -0.075 0.000 0.779 225 E CB 1.439 31.083 29.700 -0.093 0.000 1.172 225 E HN 0.003 nan 8.360 nan 0.000 0.409 226 T N 2.409 116.736 114.554 -0.379 0.000 2.859 226 T HA 0.546 4.896 4.350 0.001 0.000 0.281 226 T C -0.918 173.408 174.700 -0.623 0.000 1.005 226 T CA -0.496 61.437 62.100 -0.279 0.000 1.025 226 T CB 0.344 69.131 68.868 -0.135 0.000 0.977 226 T HN 0.204 nan 8.240 nan 0.000 0.458 227 F N 0.906 120.823 119.950 -0.055 0.000 2.565 227 F HA 0.630 5.157 4.527 0.001 0.000 0.313 227 F C -0.289 175.426 175.800 -0.141 0.000 1.091 227 F CA -1.151 56.789 58.000 -0.100 0.000 0.915 227 F CB 1.618 40.608 39.000 -0.016 0.000 1.208 227 F HN 0.175 nan 8.300 nan 0.000 0.453 228 V N 2.890 122.728 119.914 -0.127 0.000 2.459 228 V HA 0.408 4.529 4.120 0.001 0.000 0.295 228 V C -0.977 175.008 176.094 -0.182 0.000 1.029 228 V CA -0.792 61.385 62.300 -0.206 0.000 0.874 228 V CB 1.596 33.202 31.823 -0.362 0.000 0.985 228 V HN 0.501 nan 8.190 nan 0.000 0.438 229 F N 3.480 123.419 119.950 -0.018 0.000 2.382 229 F HA 0.453 4.980 4.527 0.001 0.000 0.361 229 F C 0.649 176.460 175.800 0.018 0.000 1.109 229 F CA -0.757 57.245 58.000 0.004 0.000 1.031 229 F CB 1.142 40.145 39.000 0.006 0.000 1.234 229 F HN 0.411 nan 8.300 nan 0.000 0.445 230 N N 5.647 124.408 118.700 0.102 0.000 2.401 230 N HA 0.237 4.978 4.740 0.001 0.000 0.255 230 N C -0.375 175.193 175.510 0.097 0.000 1.110 230 N CA -0.093 53.007 53.050 0.083 0.000 0.949 230 N CB 1.140 39.646 38.487 0.031 0.000 1.110 230 N HN 0.514 nan 8.380 nan 0.000 0.490 231 L N 1.657 122.939 121.223 0.097 0.000 2.397 231 L HA 0.192 4.532 4.340 0.001 0.000 0.271 231 L C 0.992 177.895 176.870 0.055 0.000 1.148 231 L CA -0.404 54.485 54.840 0.082 0.000 0.825 231 L CB 0.412 42.513 42.059 0.069 0.000 1.117 231 L HN 0.203 nan 8.230 nan 0.000 0.456 232 K N 1.677 122.106 120.400 0.048 0.000 2.132 232 K HA 0.324 4.645 4.320 0.001 0.000 0.241 232 K C -1.731 174.886 176.600 0.029 0.000 1.000 232 K CA -1.240 55.067 56.287 0.034 0.000 0.911 232 K CB 0.896 33.415 32.500 0.031 0.000 1.093 232 K HN 0.429 nan 8.250 nan 0.000 0.460 233 P HA -0.112 nan 4.420 nan 0.000 0.215 233 P C 1.257 178.568 177.300 0.019 0.000 1.157 233 P CA 1.394 64.505 63.100 0.020 0.000 0.868 233 P CB -0.142 31.568 31.700 0.016 0.000 0.788 234 G N -0.826 107.985 108.800 0.018 0.000 2.776 234 G HA2 -0.151 3.810 3.960 0.001 0.000 0.209 234 G HA3 -0.151 3.810 3.960 0.001 0.000 0.209 234 G C 0.872 175.783 174.900 0.017 0.000 1.145 234 G CA 0.212 45.322 45.100 0.017 0.000 0.791 234 G HN 0.164 nan 8.290 nan 0.000 0.530 235 D N 0.381 120.794 120.400 0.021 0.000 2.348 235 D HA -0.085 4.556 4.640 0.001 0.000 0.216 235 D C 2.858 179.167 176.300 0.014 0.000 0.970 235 D CA 0.885 54.897 54.000 0.020 0.000 0.889 235 D CB 0.142 40.961 40.800 0.032 0.000 0.912 235 D HN 0.354 nan 8.370 nan 0.000 0.524 236 V N -1.171 118.753 119.914 0.016 0.000 2.720 236 V HA -0.100 4.021 4.120 0.001 0.000 0.256 236 V C 1.851 177.953 176.094 0.014 0.000 1.082 236 V CA 2.087 64.396 62.300 0.015 0.000 1.101 236 V CB -1.317 30.516 31.823 0.016 0.000 0.693 236 V HN 0.178 nan 8.190 nan 0.000 0.479 237 E N 0.384 120.591 120.200 0.012 0.000 2.479 237 E HA 0.257 4.607 4.350 0.001 0.000 0.193 237 E C 1.200 177.804 176.600 0.007 0.000 1.049 237 E CA -0.041 56.367 56.400 0.012 0.000 0.870 237 E CB -0.114 29.594 29.700 0.013 0.000 0.944 237 E HN 0.829 nan 8.360 nan 0.000 0.492 238 R N -0.926 119.574 120.500 0.001 0.000 2.797 238 R HA 0.783 5.123 4.340 0.001 0.000 0.251 238 R C -0.267 176.020 176.300 -0.022 0.000 1.107 238 R CA -0.735 55.357 56.100 -0.012 0.000 1.084 238 R CB 1.555 31.847 30.300 -0.013 0.000 1.205 238 R HN 0.103 nan 8.270 nan 0.000 0.515 239 R N 0.499 120.973 120.500 -0.042 0.000 2.750 239 R HA 0.328 4.668 4.340 0.001 0.000 0.281 239 R C -1.251 174.999 176.300 -0.083 0.000 0.972 239 R CA -1.134 54.937 56.100 -0.048 0.000 0.912 239 R CB 1.551 31.815 30.300 -0.060 0.000 1.187 239 R HN 0.234 nan 8.270 nan 0.000 0.464 240 L N 1.811 122.986 121.223 -0.081 0.000 2.369 240 L HA 0.207 4.548 4.340 0.001 0.000 0.279 240 L C -0.193 176.634 176.870 -0.072 0.000 1.108 240 L CA 0.567 55.317 54.840 -0.150 0.000 0.852 240 L CB 1.173 43.122 42.059 -0.184 0.000 1.169 240 L HN 0.576 nan 8.230 nan 0.000 0.452 241 S N 4.624 120.262 115.700 -0.103 0.000 2.457 241 S HA 0.652 5.123 4.470 0.001 0.000 0.289 241 S C -0.671 173.899 174.600 -0.050 0.000 1.163 241 S CA -0.650 57.506 58.200 -0.072 0.000 1.078 241 S CB 0.667 63.831 63.200 -0.061 0.000 0.987 241 S HN 0.473 nan 8.310 nan 0.000 0.482 242 V N 5.892 125.789 119.914 -0.028 0.000 2.407 242 V HA 0.519 4.639 4.120 0.001 0.000 0.291 242 V C -0.386 175.708 176.094 -0.000 0.000 1.018 242 V CA -0.604 61.681 62.300 -0.026 0.000 0.842 242 V CB 1.368 33.193 31.823 0.003 0.000 0.996 242 V HN 0.904 nan 8.190 nan 0.000 0.426 243 E N 3.243 123.463 120.200 0.033 0.000 2.234 243 E HA 0.570 4.920 4.350 0.001 0.000 0.266 243 E C -1.366 175.222 176.600 -0.021 0.000 0.877 243 E CA -0.757 55.695 56.400 0.087 0.000 0.758 243 E CB 2.958 32.898 29.700 0.399 0.000 1.170 243 E HN 0.442 nan 8.360 nan 0.000 0.415 244 V N 2.854 122.624 119.914 -0.241 0.000 2.432 244 V HA 0.336 4.456 4.120 0.001 0.000 0.275 244 V C -0.778 174.986 176.094 -0.549 0.000 1.043 244 V CA -0.490 61.634 62.300 -0.293 0.000 0.925 244 V CB 0.128 31.835 31.823 -0.193 0.000 0.985 244 V HN 0.601 nan 8.190 nan 0.000 0.466 245 W N 1.858 122.835 121.300 -0.538 0.000 2.864 245 W HA 0.518 5.178 4.660 0.000 0.000 0.343 245 W C -0.513 175.859 176.519 -0.246 0.000 1.109 245 W CA -0.736 56.322 57.345 -0.478 0.000 1.192 245 W CB 1.475 30.506 29.460 -0.716 0.000 1.426 245 W HN 0.543 nan 8.180 nan 0.000 0.529 246 D N 1.504 122.038 120.400 0.224 0.000 2.412 246 D HA 0.100 4.740 4.640 0.001 0.000 0.224 246 D C -0.825 175.762 176.300 0.478 0.000 1.093 246 D CA -0.564 53.617 54.000 0.302 0.000 0.850 246 D CB 0.404 41.299 40.800 0.158 0.000 1.046 246 D HN 0.316 nan 8.370 nan 0.000 0.507 247 W N 4.350 125.913 121.300 0.439 0.000 2.264 247 W HA 0.276 4.937 4.660 0.001 0.000 0.331 247 W C -0.809 175.832 176.519 0.203 0.000 1.364 247 W CA 0.133 57.685 57.345 0.345 0.000 1.253 247 W CB 0.542 30.145 29.460 0.239 0.000 1.215 247 W HN 0.292 nan 8.180 nan 0.000 0.561 248 D N 4.429 124.407 120.400 -0.703 0.000 2.457 248 D HA 0.196 4.836 4.640 0.001 0.000 0.240 248 D C 0.834 176.289 176.300 -1.407 0.000 1.041 248 D CA -0.647 52.886 54.000 -0.777 0.000 0.861 248 D CB 2.000 42.614 40.800 -0.310 0.000 1.394 248 D HN 0.522 nan 8.370 nan 0.000 0.473 249 R N 0.141 119.990 120.500 -1.086 0.000 2.080 249 R HA -0.034 4.307 4.340 0.001 0.000 0.222 249 R C 1.286 177.394 176.300 -0.319 0.000 1.107 249 R CA 1.255 56.916 56.100 -0.731 0.000 0.980 249 R CB 0.224 30.381 30.300 -0.238 0.000 0.879 249 R HN 0.508 nan 8.270 nan 0.000 0.439 250 T N -2.421 111.994 114.554 -0.232 0.000 3.044 250 T HA 0.214 4.564 4.350 0.001 0.000 0.260 250 T C 0.328 174.966 174.700 -0.104 0.000 1.019 250 T CA -0.025 62.004 62.100 -0.119 0.000 0.921 250 T CB 0.432 69.260 68.868 -0.067 0.000 1.053 250 T HN 0.202 nan 8.240 nan 0.000 0.533 251 S N 0.095 115.710 115.700 -0.140 0.000 2.720 251 S HA 0.651 5.121 4.470 0.001 0.000 0.287 251 S C -0.638 173.901 174.600 -0.102 0.000 1.168 251 S CA -1.245 56.901 58.200 -0.089 0.000 0.832 251 S CB 1.942 65.111 63.200 -0.053 0.000 1.166 251 S HN 0.368 nan 8.310 nan 0.000 0.493 252 R N 0.695 121.172 120.500 -0.039 0.000 2.679 252 R HA 0.210 4.550 4.340 0.001 0.000 0.268 252 R C -0.446 175.878 176.300 0.040 0.000 1.044 252 R CA -0.221 55.877 56.100 -0.003 0.000 1.105 252 R CB 0.047 30.374 30.300 0.045 0.000 0.989 252 R HN 0.653 nan 8.270 nan 0.000 0.447 253 N N 2.194 120.947 118.700 0.088 0.000 2.441 253 N HA -0.012 4.729 4.740 0.001 0.000 0.251 253 N C -1.065 174.722 175.510 0.462 0.000 1.242 253 N CA 0.488 53.690 53.050 0.254 0.000 0.898 253 N CB 0.408 39.111 38.487 0.360 0.000 1.100 253 N HN 0.444 nan 8.380 nan 0.000 0.443 254 D N 0.753 121.385 120.400 0.385 0.000 2.193 254 D HA 0.132 4.772 4.640 0.001 0.000 0.244 254 D C -0.124 176.184 176.300 0.013 0.000 1.064 254 D CA -0.393 53.745 54.000 0.230 0.000 0.845 254 D CB 0.764 41.620 40.800 0.094 0.000 1.148 254 D HN 0.302 nan 8.370 nan 0.000 0.464 255 F N 1.955 121.576 119.950 -0.549 0.000 2.529 255 F HA 0.041 4.568 4.527 0.001 0.000 0.365 255 F C 1.040 176.501 175.800 -0.564 0.000 1.102 255 F CA 0.386 57.687 58.000 -1.165 0.000 1.271 255 F CB 0.566 38.915 39.000 -1.085 0.000 1.120 255 F HN 0.305 nan 8.300 nan 0.000 0.579 256 M N 3.625 122.317 119.600 -1.514 0.000 2.999 256 M HA 0.370 4.851 4.480 0.001 0.000 0.246 256 M C 0.696 176.326 176.300 -1.118 0.000 1.478 256 M CA 0.532 55.272 55.300 -0.933 0.000 1.243 256 M CB 0.439 32.731 32.600 -0.513 0.000 1.213 256 M HN 0.674 nan 8.290 nan 0.000 0.564 257 G N 0.108 108.013 108.800 -1.492 0.000 2.632 257 G HA2 0.705 4.666 3.960 0.001 0.000 0.292 257 G HA3 0.705 4.666 3.960 0.001 0.000 0.292 257 G C -2.233 172.459 174.900 -0.347 0.000 1.465 257 G CA -0.197 44.489 45.100 -0.690 0.000 0.824 257 G HN 0.388 nan 8.290 nan 0.000 0.509 258 A N 0.392 123.229 122.820 0.027 0.000 2.593 258 A HA 1.044 5.364 4.320 0.001 0.000 0.290 258 A C -0.451 177.100 177.584 -0.055 0.000 1.126 258 A CA -0.023 52.054 52.037 0.067 0.000 0.695 258 A CB 1.841 20.986 19.000 0.241 0.000 1.290 258 A HN 2.227 nan 8.150 nan 0.000 0.414 259 M N -1.026 118.506 119.600 -0.114 0.000 3.012 259 M HA 0.737 5.217 4.480 0.001 0.000 0.272 259 M C -1.086 175.037 176.300 -0.295 0.000 1.187 259 M CA -0.322 54.819 55.300 -0.265 0.000 0.813 259 M CB 1.672 34.092 32.600 -0.300 0.000 1.626 259 M HN 1.520 nan 8.290 nan 0.000 0.507 260 S N -0.101 115.308 115.700 -0.486 0.000 2.570 260 S HA 0.887 5.358 4.470 0.001 0.000 0.270 260 S C -1.631 172.561 174.600 -0.680 0.000 1.149 260 S CA -0.733 57.230 58.200 -0.396 0.000 0.837 260 S CB 1.735 64.797 63.200 -0.229 0.000 1.124 260 S HN 0.653 nan 8.310 nan 0.000 0.465 261 F N 0.541 120.418 119.950 -0.121 0.000 2.547 261 F HA 0.668 5.195 4.527 0.001 0.000 0.316 261 F C 0.981 176.736 175.800 -0.075 0.000 1.121 261 F CA -0.562 57.383 58.000 -0.092 0.000 0.911 261 F CB 1.980 40.901 39.000 -0.131 0.000 1.179 261 F HN 0.998 nan 8.300 nan 0.000 0.443 262 G N 1.473 110.340 108.800 0.112 0.000 2.305 262 G HA2 0.284 4.244 3.960 0.001 0.000 0.243 262 G HA3 0.284 4.244 3.960 0.001 0.000 0.243 262 G C 0.763 175.697 174.900 0.057 0.000 1.288 262 G CA -0.453 44.685 45.100 0.064 0.000 0.901 262 G HN 0.607 nan 8.290 nan 0.000 0.516 263 V N 2.579 122.504 119.914 0.019 0.000 2.407 263 V HA -0.195 3.925 4.120 0.001 0.000 0.248 263 V C 2.971 179.074 176.094 0.015 0.000 1.055 263 V CA 2.375 64.676 62.300 0.001 0.000 1.049 263 V CB -0.536 31.279 31.823 -0.013 0.000 0.662 263 V HN 0.733 nan 8.190 nan 0.000 0.455 264 S N -0.116 115.598 115.700 0.022 0.000 2.370 264 S HA -0.213 4.258 4.470 0.001 0.000 0.226 264 S C 2.115 176.734 174.600 0.032 0.000 1.033 264 S CA 1.717 59.932 58.200 0.026 0.000 1.011 264 S CB -0.276 62.940 63.200 0.027 0.000 0.852 264 S HN 0.723 nan 8.310 nan 0.000 0.457 265 E N 1.100 121.328 120.200 0.047 0.000 2.106 265 E HA 0.061 4.412 4.350 0.001 0.000 0.192 265 E C 2.111 178.743 176.600 0.053 0.000 0.984 265 E CA 0.593 57.029 56.400 0.060 0.000 0.806 265 E CB -0.658 29.095 29.700 0.089 0.000 0.750 265 E HN 0.579 nan 8.360 nan 0.000 0.458 266 L N -0.041 121.206 121.223 0.040 0.000 2.141 266 L HA -0.053 4.287 4.340 0.001 0.000 0.209 266 L C 2.519 179.389 176.870 -0.000 0.000 1.094 266 L CA 1.014 55.856 54.840 0.002 0.000 0.763 266 L CB -0.433 41.603 42.059 -0.040 0.000 0.908 266 L HN 0.231 nan 8.230 nan 0.000 0.437 267 L N -0.506 120.722 121.223 0.009 0.000 2.201 267 L HA -0.187 4.154 4.340 0.001 0.000 0.212 267 L C 2.465 179.342 176.870 0.012 0.000 1.105 267 L CA 1.181 56.027 54.840 0.010 0.000 0.775 267 L CB -0.375 41.692 42.059 0.014 0.000 0.913 267 L HN 0.233 nan 8.230 nan 0.000 0.440 268 K N -0.036 120.375 120.400 0.019 0.000 2.044 268 K HA 0.170 4.491 4.320 0.001 0.000 0.204 268 K C 0.616 177.229 176.600 0.022 0.000 1.049 268 K CA 0.867 57.167 56.287 0.022 0.000 0.945 268 K CB 0.143 32.661 32.500 0.029 0.000 0.724 268 K HN 0.217 nan 8.250 nan 0.000 0.440 269 A N 1.865 124.700 122.820 0.025 0.000 2.488 269 A HA 0.439 4.759 4.320 0.001 0.000 0.298 269 A C -2.764 174.831 177.584 0.019 0.000 1.044 269 A CA -1.506 50.548 52.037 0.028 0.000 0.693 269 A CB 1.112 20.139 19.000 0.046 0.000 1.272 269 A HN -0.112 nan 8.150 nan 0.000 0.402 270 P HA 0.478 nan 4.420 nan 0.000 0.276 270 P C -0.681 176.622 177.300 0.006 0.000 1.252 270 P CA -0.277 62.817 63.100 -0.009 0.000 0.802 270 P CB 1.128 32.823 31.700 -0.008 0.000 1.035 271 V N 1.726 121.618 119.914 -0.037 0.000 2.417 271 V HA 0.371 4.491 4.120 0.001 0.000 0.291 271 V C -0.358 175.746 176.094 0.016 0.000 1.024 271 V CA 0.071 62.371 62.300 -0.000 0.000 0.861 271 V CB 1.336 33.040 31.823 -0.198 0.000 0.985 271 V HN 0.598 nan 8.190 nan 0.000 0.436 272 D N 3.115 123.568 120.400 0.088 0.000 2.337 272 D HA 0.623 5.264 4.640 0.001 0.000 0.238 272 D C -0.131 176.225 176.300 0.095 0.000 1.331 272 D CA 0.456 54.493 54.000 0.063 0.000 0.967 272 D CB 1.236 42.058 40.800 0.035 0.000 1.382 272 D HN 0.848 nan 8.370 nan 0.000 0.549 273 G N 1.200 110.071 108.800 0.118 0.000 2.321 273 G HA2 0.305 4.265 3.960 0.001 0.000 0.296 273 G HA3 0.305 4.265 3.960 0.001 0.000 0.296 273 G C -1.705 173.218 174.900 0.039 0.000 1.287 273 G CA -0.978 44.168 45.100 0.076 0.000 0.846 273 G HN 0.111 nan 8.290 nan 0.000 0.508 274 W N -0.278 121.024 121.300 0.005 0.000 2.438 274 W HA 0.745 5.405 4.660 0.001 0.000 0.324 274 W C -0.774 175.643 176.519 -0.170 0.000 1.119 274 W CA -0.151 57.220 57.345 0.044 0.000 1.221 274 W CB 1.265 30.739 29.460 0.024 0.000 1.253 274 W HN 0.416 nan 8.180 nan 0.000 0.555 275 Y N 1.388 121.893 120.300 0.341 0.000 2.477 275 Y HA 0.235 4.785 4.550 0.001 0.000 0.347 275 Y C 0.144 176.168 175.900 0.206 0.000 0.981 275 Y CA -1.670 56.574 58.100 0.240 0.000 1.033 275 Y CB 1.845 40.431 38.460 0.210 0.000 1.245 275 Y HN 0.230 nan 8.280 nan 0.000 0.455 276 K N 3.953 124.510 120.400 0.261 0.000 2.383 276 K HA 0.298 4.618 4.320 0.001 0.000 0.286 276 K C -1.042 175.636 176.600 0.130 0.000 1.051 276 K CA -0.208 56.182 56.287 0.172 0.000 0.974 276 K CB 0.293 32.869 32.500 0.126 0.000 0.968 276 K HN 0.714 nan 8.250 nan 0.000 0.475 277 L N 6.055 127.337 121.223 0.099 0.000 2.410 277 L HA 0.171 4.512 4.340 0.001 0.000 0.273 277 L C 0.023 176.897 176.870 0.006 0.000 1.152 277 L CA -0.224 54.637 54.840 0.036 0.000 0.855 277 L CB 0.355 42.420 42.059 0.010 0.000 1.129 277 L HN 0.554 nan 8.230 nan 0.000 0.463 278 L N 2.293 123.503 121.223 -0.022 0.000 2.335 278 L HA 0.448 4.788 4.340 0.001 0.000 0.268 278 L C 0.075 176.981 176.870 0.060 0.000 1.016 278 L CA -1.153 53.666 54.840 -0.035 0.000 0.805 278 L CB 1.334 43.285 42.059 -0.180 0.000 1.311 278 L HN 0.639 nan 8.230 nan 0.000 0.456 279 N N -0.272 118.460 118.700 0.053 0.000 2.371 279 N HA -0.060 4.681 4.740 0.001 0.000 0.243 279 N C 0.373 175.872 175.510 -0.019 0.000 1.287 279 N CA -0.082 53.028 53.050 0.101 0.000 0.911 279 N CB 0.517 39.022 38.487 0.030 0.000 1.142 279 N HN 0.679 nan 8.380 nan 0.000 0.451 280 Q N -0.292 119.281 119.800 -0.379 0.000 2.124 280 Q HA -0.207 4.133 4.340 0.001 0.000 0.202 280 Q C 1.135 176.938 176.000 -0.327 0.000 0.977 280 Q CA 1.529 56.871 55.803 -0.769 0.000 0.850 280 Q CB 0.019 27.826 28.738 -1.551 0.000 0.901 280 Q HN 0.779 nan 8.270 nan 0.000 0.429 281 E N -0.185 119.898 120.200 -0.194 0.000 2.028 281 E HA -0.171 4.179 4.350 0.001 0.000 0.191 281 E C 2.023 178.674 176.600 0.085 0.000 0.988 281 E CA 0.954 57.333 56.400 -0.035 0.000 0.799 281 E CB 0.090 29.799 29.700 0.015 0.000 0.755 281 E HN 0.327 nan 8.360 nan 0.000 0.447 282 E N 0.130 120.366 120.200 0.060 0.000 2.153 282 E HA -0.120 4.231 4.350 0.001 0.000 0.194 282 E C 2.166 178.685 176.600 -0.135 0.000 0.988 282 E CA 0.908 57.364 56.400 0.094 0.000 0.811 282 E CB -0.447 29.260 29.700 0.013 0.000 0.746 282 E HN 0.336 nan 8.360 nan 0.000 0.466 283 G N 1.508 110.198 108.800 -0.184 0.000 2.475 283 G HA2 -0.284 3.676 3.960 0.001 0.000 0.220 283 G HA3 -0.284 3.676 3.960 0.001 0.000 0.220 283 G C 1.337 176.094 174.900 -0.237 0.000 1.125 283 G CA 0.568 45.531 45.100 -0.229 0.000 0.755 283 G HN 0.305 nan 8.290 nan 0.000 0.565 284 E N -0.992 119.051 120.200 -0.262 0.000 2.478 284 E HA -0.007 4.343 4.350 0.001 0.000 0.198 284 E C 1.191 177.470 176.600 -0.536 0.000 1.046 284 E CA 0.436 56.574 56.400 -0.437 0.000 0.870 284 E CB 0.020 29.353 29.700 -0.612 0.000 0.818 284 E HN 0.701 nan 8.360 nan 0.000 0.527 285 Y N -1.710 118.567 120.300 -0.039 0.000 2.467 285 Y HA 0.122 4.672 4.550 0.001 0.000 0.259 285 Y C 0.333 176.331 175.900 0.163 0.000 1.084 285 Y CA -0.365 57.781 58.100 0.078 0.000 1.275 285 Y CB 0.657 39.220 38.460 0.173 0.000 1.208 285 Y HN 0.004 nan 8.280 nan 0.000 0.511 286 Y N -1.156 119.145 120.300 0.001 0.000 2.725 286 Y HA 0.574 5.124 4.550 0.001 0.000 0.333 286 Y C -1.562 174.222 175.900 -0.193 0.000 1.242 286 Y CA -2.165 55.886 58.100 -0.081 0.000 1.059 286 Y CB 0.851 39.297 38.460 -0.023 0.000 1.306 286 Y HN -0.025 nan 8.280 nan 0.000 0.454 287 N N -0.719 117.910 118.700 -0.119 0.000 2.321 287 N HA 0.704 5.445 4.740 0.001 0.000 0.290 287 N C -2.248 173.338 175.510 0.126 0.000 1.212 287 N CA -0.974 51.950 53.050 -0.210 0.000 0.767 287 N CB 2.724 40.825 38.487 -0.644 0.000 1.494 287 N HN 0.572 nan 8.380 nan 0.000 0.479 288 V N 0.794 120.828 119.914 0.200 0.000 2.398 288 V HA 0.463 4.583 4.120 0.001 0.000 0.282 288 V C -2.450 173.769 176.094 0.209 0.000 1.014 288 V CA -1.434 60.983 62.300 0.194 0.000 0.838 288 V CB 1.156 33.038 31.823 0.100 0.000 1.018 288 V HN 0.727 nan 8.190 nan 0.000 0.432 289 P HA 0.083 nan 4.420 nan 0.000 0.265 289 P C 0.106 177.395 177.300 -0.018 0.000 1.193 289 P CA 0.199 63.122 63.100 -0.296 0.000 0.765 289 P CB 0.566 32.152 31.700 -0.189 0.000 0.823 290 V N 0.732 120.619 119.914 -0.044 0.000 2.999 290 V HA 0.335 4.455 4.120 0.001 0.000 0.307 290 V C 0.506 176.623 176.094 0.039 0.000 1.084 290 V CA -0.905 61.435 62.300 0.066 0.000 1.155 290 V CB -0.658 31.201 31.823 0.059 0.000 0.975 290 V HN 0.668 nan 8.190 nan 0.000 0.490 291 A N 2.737 125.551 122.820 -0.011 0.000 2.498 291 A HA 0.197 4.518 4.320 0.001 0.000 0.239 291 A C 0.460 177.982 177.584 -0.103 0.000 1.068 291 A CA -0.009 51.920 52.037 -0.181 0.000 0.766 291 A CB -0.094 18.713 19.000 -0.321 0.000 1.003 291 A HN 1.076 nan 8.150 nan 0.000 0.497 292 D N 1.118 121.459 120.400 -0.098 0.000 2.382 292 D HA 0.416 5.057 4.640 0.001 0.000 0.245 292 D C 0.724 176.983 176.300 -0.068 0.000 1.120 292 D CA 0.700 54.663 54.000 -0.061 0.000 0.890 292 D CB 1.216 41.990 40.800 -0.043 0.000 1.201 292 D HN 0.683 nan 8.370 nan 0.000 0.433 293 A N 0.000 122.788 122.820 -0.053 0.000 2.254 293 A HA 0.000 4.320 4.320 0.001 0.000 0.244 293 A CA 0.000 52.006 52.037 -0.051 0.000 0.836 293 A CB 0.000 18.971 19.000 -0.048 0.000 0.831 293 A HN 0.000 nan 8.150 nan 0.000 0.486