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_A 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 0.000 176.104 176.300 -0.327 0.000 1.140 0 M CA 0.000 55.107 55.300 -0.322 0.000 0.988 0 M CB 0.000 32.315 32.600 -0.476 0.000 1.302 155 T N 2.166 116.781 114.554 0.100 0.000 2.817 155 T HA 0.137 4.489 4.350 0.003 0.000 0.295 155 T C 0.412 175.140 174.700 0.047 0.000 0.958 155 T CA 0.096 62.231 62.100 0.058 0.000 1.157 155 T CB 0.710 69.599 68.868 0.035 0.000 0.898 155 T HN 0.277 nan 8.240 nan 0.000 0.536 156 E N 2.710 122.937 120.200 0.044 0.000 2.130 156 E HA 0.210 4.562 4.350 0.003 0.000 0.284 156 E C 0.859 177.477 176.600 0.030 0.000 1.018 156 E CA -0.419 56.008 56.400 0.044 0.000 0.817 156 E CB 1.009 30.737 29.700 0.046 0.000 1.078 156 E HN 0.510 nan 8.360 nan 0.000 0.396 157 R N 2.310 122.829 120.500 0.031 0.000 2.404 157 R HA 0.201 4.543 4.340 0.003 0.000 0.237 157 R C 0.870 177.182 176.300 0.020 0.000 0.907 157 R CA 0.097 56.211 56.100 0.022 0.000 1.063 157 R CB 0.642 30.954 30.300 0.021 0.000 1.134 157 R HN 0.219 nan 8.270 nan 0.000 0.529 158 R N 0.344 120.859 120.500 0.025 0.000 2.566 158 R HA 0.231 4.573 4.340 0.003 0.000 0.388 158 R C 0.043 176.357 176.300 0.025 0.000 0.989 158 R CA 0.289 56.396 56.100 0.011 0.000 1.164 158 R CB 1.867 32.167 30.300 -0.000 0.000 1.459 158 R HN 0.233 nan 8.270 nan 0.000 0.553 159 G N 2.278 111.106 108.800 0.046 0.000 2.685 159 G HA2 -0.257 3.704 3.960 0.003 0.000 0.387 159 G HA3 -0.257 3.704 3.960 0.003 0.000 0.387 159 G C -1.037 173.940 174.900 0.128 0.000 1.324 159 G CA -0.640 44.505 45.100 0.076 0.000 0.878 159 G HN 0.336 nan 8.290 nan 0.000 0.527 160 R N -1.557 119.064 120.500 0.202 0.000 2.771 160 R HA 0.863 5.205 4.340 0.003 0.000 0.274 160 R C -1.323 175.270 176.300 0.488 0.000 0.987 160 R CA -1.136 55.164 56.100 0.334 0.000 0.908 160 R CB 2.105 32.604 30.300 0.332 0.000 1.213 160 R HN 1.253 nan 8.270 nan 0.000 0.468 161 L N 0.854 122.362 121.223 0.476 0.000 2.408 161 L HA 0.383 4.725 4.340 0.003 0.000 0.268 161 L C -1.141 175.768 176.870 0.065 0.000 0.986 161 L CA -0.504 54.518 54.840 0.302 0.000 0.820 161 L CB 2.292 44.490 42.059 0.231 0.000 1.303 161 L HN 0.682 nan 8.230 nan 0.000 0.411 162 Q N 4.858 124.407 119.800 -0.419 0.000 2.278 162 Q HA 0.566 4.907 4.340 0.003 0.000 0.257 162 Q C -1.835 174.004 176.000 -0.268 0.000 0.928 162 Q CA -0.302 55.033 55.803 -0.780 0.000 0.932 162 Q CB 1.330 29.163 28.738 -1.508 0.000 1.221 162 Q HN 0.788 nan 8.270 nan 0.000 0.434 163 L N 2.391 123.525 121.223 -0.149 0.000 2.393 163 L HA 0.549 4.891 4.340 0.003 0.000 0.260 163 L C -0.660 176.156 176.870 -0.090 0.000 1.002 163 L CA -0.675 54.105 54.840 -0.100 0.000 0.818 163 L CB 2.660 44.626 42.059 -0.154 0.000 1.369 163 L HN 0.607 nan 8.230 nan 0.000 0.412 164 E N 2.514 122.661 120.200 -0.089 0.000 2.256 164 E HA 0.661 5.013 4.350 0.003 0.000 0.268 164 E C -1.751 174.786 176.600 -0.106 0.000 0.877 164 E CA -0.524 55.830 56.400 -0.078 0.000 0.757 164 E CB 2.170 31.853 29.700 -0.029 0.000 1.183 164 E HN 0.472 nan 8.360 nan 0.000 0.418 165 I N 3.805 124.282 120.570 -0.154 0.000 2.499 165 I HA 0.528 4.700 4.170 0.003 0.000 0.288 165 I C -0.391 175.669 176.117 -0.095 0.000 1.048 165 I CA -0.792 60.416 61.300 -0.154 0.000 1.062 165 I CB 1.967 39.767 38.000 -0.333 0.000 1.238 165 I HN 0.380 nan 8.210 nan 0.000 0.426 166 R N 3.906 124.383 120.500 -0.038 0.000 2.725 166 R HA 0.806 5.148 4.340 0.003 0.000 0.277 166 R C -1.049 175.227 176.300 -0.041 0.000 0.987 166 R CA -1.036 55.037 56.100 -0.044 0.000 0.901 166 R CB 2.598 32.866 30.300 -0.053 0.000 1.207 166 R HN 0.715 nan 8.270 nan 0.000 0.463 167 A N 3.289 126.078 122.820 -0.051 0.000 2.394 167 A HA 0.408 4.730 4.320 0.003 0.000 0.333 167 A C -2.000 175.537 177.584 -0.078 0.000 1.397 167 A CA -1.503 50.507 52.037 -0.046 0.000 0.884 167 A CB 0.608 19.596 19.000 -0.020 0.000 1.147 167 A HN 0.480 nan 8.150 nan 0.000 0.505 168 P HA -0.079 nan 4.420 nan 0.000 0.215 168 P C 0.903 178.160 177.300 -0.073 0.000 1.153 168 P CA 2.067 65.082 63.100 -0.142 0.000 0.853 168 P CB 0.162 31.714 31.700 -0.246 0.000 0.788 169 T N -6.093 108.432 114.554 -0.049 0.000 2.831 169 T HA 0.689 5.041 4.350 0.003 0.000 0.287 169 T C 1.010 175.707 174.700 -0.004 0.000 1.070 169 T CA -0.284 61.805 62.100 -0.019 0.000 1.010 169 T CB 1.321 70.184 68.868 -0.008 0.000 1.264 169 T HN -0.086 nan 8.240 nan 0.000 0.532 170 A N 0.101 122.923 122.820 0.004 0.000 2.070 170 A HA 0.022 4.343 4.320 0.003 0.000 0.220 170 A C 1.565 179.162 177.584 0.023 0.000 1.159 170 A CA 1.484 53.528 52.037 0.011 0.000 0.656 170 A CB -0.891 18.115 19.000 0.010 0.000 0.800 170 A HN 0.828 nan 8.150 nan 0.000 0.453 171 D N 0.021 120.438 120.400 0.028 0.000 2.340 171 D HA 0.038 4.680 4.640 0.003 0.000 0.220 171 D C 0.303 176.642 176.300 0.066 0.000 1.039 171 D CA 0.605 54.629 54.000 0.040 0.000 0.866 171 D CB 0.264 41.084 40.800 0.033 0.000 0.913 171 D HN 0.759 nan 8.370 nan 0.000 0.523 172 E N 0.901 121.147 120.200 0.077 0.000 2.372 172 E HA 0.335 4.687 4.350 0.003 0.000 0.279 172 E C -0.732 175.956 176.600 0.147 0.000 0.946 172 E CA -0.891 55.591 56.400 0.137 0.000 0.769 172 E CB 1.456 31.264 29.700 0.180 0.000 1.230 172 E HN 0.035 nan 8.360 nan 0.000 0.442 173 I N -1.166 119.532 120.570 0.215 0.000 2.474 173 I HA 0.543 4.715 4.170 0.003 0.000 0.294 173 I C -0.433 175.913 176.117 0.381 0.000 1.005 173 I CA -0.968 60.454 61.300 0.204 0.000 1.113 173 I CB 1.834 39.884 38.000 0.084 0.000 1.289 173 I HN 0.383 nan 8.210 nan 0.000 0.436 174 H N 4.760 123.874 119.070 0.074 0.000 2.504 174 H HA 0.556 5.114 4.556 0.004 0.000 0.322 174 H C -1.007 174.365 175.328 0.073 0.000 1.055 174 H CA -0.988 55.113 56.048 0.087 0.000 1.231 174 H CB 2.342 32.129 29.762 0.041 0.000 1.417 174 H HN 0.413 nan 8.280 nan 0.000 0.472 175 V N 4.078 124.130 119.914 0.230 0.000 2.409 175 V HA 0.151 4.273 4.120 0.003 0.000 0.291 175 V C 0.215 176.429 176.094 0.200 0.000 1.020 175 V CA -0.626 61.773 62.300 0.164 0.000 0.848 175 V CB 1.588 33.525 31.823 0.191 0.000 0.990 175 V HN 0.794 nan 8.190 nan 0.000 0.430 176 T N 4.573 119.191 114.554 0.106 0.000 2.756 176 T HA 0.432 4.784 4.350 0.003 0.000 0.290 176 T C -0.125 174.630 174.700 0.091 0.000 0.985 176 T CA -0.316 61.846 62.100 0.102 0.000 0.955 176 T CB 1.310 70.207 68.868 0.049 0.000 0.930 176 T HN 0.347 nan 8.240 nan 0.000 0.451 177 V N 4.134 124.147 119.914 0.165 0.000 2.385 177 V HA 0.429 4.551 4.120 0.003 0.000 0.269 177 V C 1.291 177.502 176.094 0.195 0.000 1.043 177 V CA -0.137 62.241 62.300 0.130 0.000 0.906 177 V CB 0.886 32.753 31.823 0.074 0.000 0.995 177 V HN 1.059 nan 8.190 nan 0.000 0.467 178 G N 4.905 113.784 108.800 0.132 0.000 2.648 178 G HA2 0.241 4.203 3.960 0.003 0.000 0.217 178 G HA3 0.241 4.203 3.960 0.003 0.000 0.217 178 G C 0.207 175.247 174.900 0.232 0.000 1.386 178 G CA 0.578 45.742 45.100 0.105 0.000 0.920 178 G HN 0.765 nan 8.290 nan 0.000 0.540 179 E N -1.983 118.306 120.200 0.149 0.000 2.445 179 E HA 0.665 5.016 4.350 0.003 0.000 0.279 179 E C -1.343 175.385 176.600 0.213 0.000 1.018 179 E CA -1.046 55.438 56.400 0.140 0.000 0.816 179 E CB 1.609 31.354 29.700 0.076 0.000 1.356 179 E HN 0.522 nan 8.360 nan 0.000 0.462 180 A N 1.035 123.971 122.820 0.193 0.000 2.413 180 A HA 0.818 5.140 4.320 0.003 0.000 0.307 180 A C -0.930 176.812 177.584 0.263 0.000 1.087 180 A CA -0.922 51.309 52.037 0.324 0.000 0.750 180 A CB 1.431 20.631 19.000 0.334 0.000 1.296 180 A HN 0.456 nan 8.150 nan 0.000 0.423 181 R N 1.429 122.108 120.500 0.299 0.000 2.750 181 R HA 0.474 4.816 4.340 0.003 0.000 0.281 181 R C -0.890 175.462 176.300 0.086 0.000 0.972 181 R CA -0.752 55.428 56.100 0.134 0.000 0.912 181 R CB 1.228 31.547 30.300 0.031 0.000 1.187 181 R HN 0.863 nan 8.270 nan 0.000 0.464 182 N N 0.512 119.235 118.700 0.039 0.000 2.780 182 N HA -0.169 4.573 4.740 0.003 0.000 0.248 182 N C -0.310 175.218 175.510 0.031 0.000 1.102 182 N CA 0.551 53.614 53.050 0.022 0.000 0.697 182 N CB -1.507 36.985 38.487 0.008 0.000 1.028 182 N HN 0.502 nan 8.380 nan 0.000 0.554 183 L N 0.352 121.597 121.223 0.037 0.000 2.464 183 L HA 0.250 4.592 4.340 0.003 0.000 0.264 183 L C 1.239 178.116 176.870 0.012 0.000 1.199 183 L CA -0.280 54.577 54.840 0.028 0.000 0.818 183 L CB 0.297 42.381 42.059 0.040 0.000 1.102 183 L HN 0.016 nan 8.230 nan 0.000 0.473 184 I N 2.634 123.202 120.570 -0.003 0.000 2.395 184 I HA 0.200 4.372 4.170 0.003 0.000 0.289 184 I C -1.948 174.171 176.117 0.003 0.000 1.023 184 I CA -2.432 58.865 61.300 -0.004 0.000 1.350 184 I CB 0.636 38.627 38.000 -0.016 0.000 1.409 184 I HN 0.273 nan 8.210 nan 0.000 0.507 185 P HA 0.161 nan 4.420 nan 0.000 0.271 185 P C -0.190 177.122 177.300 0.019 0.000 1.220 185 P CA -0.150 62.962 63.100 0.020 0.000 0.768 185 P CB 0.870 32.581 31.700 0.020 0.000 0.848 186 M N 0.994 120.612 119.600 0.030 0.000 2.625 186 M HA 0.258 4.740 4.480 0.003 0.000 0.396 186 M C -0.605 175.719 176.300 0.040 0.000 1.174 186 M CA 0.021 55.339 55.300 0.030 0.000 0.898 186 M CB 0.227 32.844 32.600 0.027 0.000 1.450 186 M HN 0.230 nan 8.290 nan 0.000 0.522 187 D N -0.135 120.289 120.400 0.041 0.000 2.547 187 D HA 0.433 5.075 4.640 0.003 0.000 0.231 187 D C -1.872 174.447 176.300 0.032 0.000 1.099 187 D CA -1.222 52.802 54.000 0.040 0.000 0.901 187 D CB 2.043 42.878 40.800 0.058 0.000 1.478 187 D HN -0.179 nan 8.370 nan 0.000 0.471 188 P HA -0.101 nan 4.420 nan 0.000 0.219 188 P C 0.730 178.045 177.300 0.026 0.000 1.146 188 P CA 0.953 64.067 63.100 0.023 0.000 0.808 188 P CB 0.163 31.875 31.700 0.020 0.000 0.779 189 N N -0.770 117.949 118.700 0.032 0.000 2.515 189 N HA 0.035 4.777 4.740 0.003 0.000 0.191 189 N C 1.203 176.731 175.510 0.030 0.000 1.182 189 N CA 0.849 53.919 53.050 0.032 0.000 0.879 189 N CB -1.207 37.304 38.487 0.040 0.000 0.984 189 N HN 0.159 nan 8.380 nan 0.000 0.453 190 G N -0.565 108.252 108.800 0.029 0.000 2.148 190 G HA2 -0.263 3.699 3.960 0.003 0.000 0.254 190 G HA3 -0.263 3.699 3.960 0.003 0.000 0.254 190 G C -0.252 174.665 174.900 0.029 0.000 0.981 190 G CA 0.786 45.901 45.100 0.025 0.000 0.670 190 G HN 0.396 nan 8.290 nan 0.000 0.528 191 L N -1.148 120.099 121.223 0.040 0.000 2.242 191 L HA 0.935 5.277 4.340 0.003 0.000 0.261 191 L C 0.590 177.499 176.870 0.063 0.000 1.052 191 L CA -1.005 53.864 54.840 0.048 0.000 0.972 191 L CB 1.883 43.974 42.059 0.052 0.000 1.562 191 L HN 0.122 nan 8.230 nan 0.000 0.509 192 S N -1.682 114.068 115.700 0.083 0.000 2.671 192 S HA 0.404 4.876 4.470 0.003 0.000 0.277 192 S C -1.848 172.853 174.600 0.168 0.000 1.165 192 S CA -0.686 57.584 58.200 0.118 0.000 0.822 192 S CB 1.962 65.220 63.200 0.096 0.000 1.150 192 S HN 0.518 nan 8.310 nan 0.000 0.479 193 D N 2.289 122.841 120.400 0.253 0.000 2.441 193 D HA 0.303 4.945 4.640 0.003 0.000 0.287 193 D C -2.806 173.742 176.300 0.413 0.000 1.198 193 D CA -1.103 53.096 54.000 0.331 0.000 0.894 193 D CB 1.216 42.310 40.800 0.490 0.000 1.070 193 D HN 0.102 nan 8.370 nan 0.000 0.499 194 P HA 0.201 nan 4.420 nan 0.000 0.279 194 P C -0.867 176.867 177.300 0.723 0.000 1.239 194 P CA -0.203 63.170 63.100 0.455 0.000 0.789 194 P CB 0.414 32.363 31.700 0.414 0.000 0.933 195 Y N -0.601 119.976 120.300 0.461 0.000 2.615 195 Y HA 0.763 5.315 4.550 0.003 0.000 0.341 195 Y C -1.552 174.325 175.900 -0.039 0.000 1.089 195 Y CA -1.621 56.632 58.100 0.255 0.000 1.049 195 Y CB 0.727 39.296 38.460 0.181 0.000 1.296 195 Y HN 0.025 nan 8.280 nan 0.000 0.470 196 V N 2.240 121.941 119.914 -0.355 0.000 2.459 196 V HA 0.414 4.536 4.120 0.003 0.000 0.295 196 V C -0.531 175.489 176.094 -0.124 0.000 1.029 196 V CA -0.978 61.097 62.300 -0.376 0.000 0.874 196 V CB 1.366 32.806 31.823 -0.637 0.000 0.985 196 V HN 0.753 nan 8.190 nan 0.000 0.438 197 K N 4.954 125.339 120.400 -0.024 0.000 2.213 197 K HA 0.687 5.009 4.320 0.003 0.000 0.270 197 K C -1.296 175.279 176.600 -0.042 0.000 1.002 197 K CA -0.466 55.834 56.287 0.022 0.000 0.868 197 K CB 0.872 33.428 32.500 0.094 0.000 1.093 197 K HN 0.630 nan 8.250 nan 0.000 0.454 198 L N 5.420 126.585 121.223 -0.097 0.000 2.329 198 L HA 0.572 4.914 4.340 0.003 0.000 0.279 198 L C -0.533 176.388 176.870 0.085 0.000 1.014 198 L CA -0.754 54.057 54.840 -0.048 0.000 0.814 198 L CB 1.575 43.590 42.059 -0.073 0.000 1.257 198 L HN 0.725 nan 8.230 nan 0.000 0.424 199 K N 2.901 123.306 120.400 0.010 0.000 2.579 199 K HA 0.604 4.926 4.320 0.003 0.000 0.284 199 K C -1.751 174.793 176.600 -0.094 0.000 0.990 199 K CA -0.985 55.334 56.287 0.054 0.000 0.880 199 K CB 1.847 34.378 32.500 0.050 0.000 1.488 199 K HN 0.396 nan 8.250 nan 0.000 0.425 200 L N 3.107 124.303 121.223 -0.046 0.000 2.264 200 L HA 0.499 4.841 4.340 0.003 0.000 0.289 200 L C 0.106 176.944 176.870 -0.053 0.000 1.044 200 L CA -0.997 53.788 54.840 -0.092 0.000 0.807 200 L CB 0.754 42.782 42.059 -0.052 0.000 1.192 200 L HN 0.589 nan 8.230 nan 0.000 0.425 201 I N 1.254 121.775 120.570 -0.081 0.000 2.607 201 I HA 0.610 4.782 4.170 0.003 0.000 0.305 201 I C -2.344 173.722 176.117 -0.084 0.000 0.995 201 I CA -2.759 58.493 61.300 -0.080 0.000 1.148 201 I CB 1.527 39.461 38.000 -0.110 0.000 1.323 201 I HN 0.287 nan 8.210 nan 0.000 0.461 202 P HA -0.035 nan 4.420 nan 0.000 0.266 202 P C -0.815 176.462 177.300 -0.038 0.000 1.186 202 P CA 0.382 63.447 63.100 -0.057 0.000 0.767 202 P CB 0.540 32.215 31.700 -0.042 0.000 0.820 203 D N 1.658 122.039 120.400 -0.032 0.000 2.457 203 D HA 0.046 4.688 4.640 0.003 0.000 0.254 203 D C -1.388 174.906 176.300 -0.011 0.000 1.097 203 D CA 0.071 54.059 54.000 -0.020 0.000 0.870 203 D CB -1.779 39.008 40.800 -0.023 0.000 1.253 203 D HN 0.111 nan 8.370 nan 0.000 0.500 204 P HA -0.242 nan 4.420 nan 0.000 0.222 204 P C 1.395 178.691 177.300 -0.008 0.000 1.157 204 P CA 1.860 64.955 63.100 -0.009 0.000 0.905 204 P CB -0.083 31.612 31.700 -0.009 0.000 0.792 205 R N -2.028 118.468 120.500 -0.006 0.000 2.115 205 R HA 0.024 4.366 4.340 0.003 0.000 0.226 205 R C 0.803 177.099 176.300 -0.006 0.000 1.100 205 R CA 0.609 56.706 56.100 -0.005 0.000 0.980 205 R CB -0.513 29.786 30.300 -0.002 0.000 0.875 205 R HN 0.117 nan 8.270 nan 0.000 0.445 206 N N -0.286 118.412 118.700 -0.003 0.000 2.782 206 N HA -0.200 4.542 4.740 0.003 0.000 0.251 206 N C 0.553 176.064 175.510 0.002 0.000 1.101 206 N CA 0.677 53.726 53.050 -0.002 0.000 0.764 206 N CB -1.322 37.156 38.487 -0.015 0.000 1.122 206 N HN 0.250 nan 8.380 nan 0.000 0.561 207 L N 0.144 121.371 121.223 0.007 0.000 2.131 207 L HA -0.137 4.204 4.340 0.003 0.000 0.210 207 L C 2.410 179.290 176.870 0.016 0.000 1.092 207 L CA 2.134 56.978 54.840 0.007 0.000 0.759 207 L CB -0.394 41.671 42.059 0.009 0.000 0.903 207 L HN 0.421 nan 8.230 nan 0.000 0.435 208 T N -3.841 110.742 114.554 0.048 0.000 3.086 208 T HA -0.019 4.333 4.350 0.003 0.000 0.250 208 T C 0.847 175.619 174.700 0.120 0.000 1.074 208 T CA -0.345 61.819 62.100 0.106 0.000 0.988 208 T CB -0.016 68.972 68.868 0.199 0.000 0.988 208 T HN 0.065 nan 8.240 nan 0.000 0.530 209 K N 1.989 122.424 120.400 0.058 0.000 2.447 209 K HA 0.098 4.420 4.320 0.003 0.000 0.281 209 K C -0.356 176.236 176.600 -0.013 0.000 1.031 209 K CA 0.236 56.546 56.287 0.040 0.000 1.019 209 K CB 0.316 32.818 32.500 0.003 0.000 0.918 209 K HN 0.471 nan 8.250 nan 0.000 0.476 210 Q N 3.053 122.834 119.800 -0.032 0.000 2.484 210 Q HA 0.434 4.776 4.340 0.003 0.000 0.285 210 Q C -1.316 174.584 176.000 -0.167 0.000 1.097 210 Q CA -1.160 54.581 55.803 -0.103 0.000 0.802 210 Q CB 2.507 31.137 28.738 -0.180 0.000 1.444 210 Q HN 0.647 nan 8.270 nan 0.000 0.429 211 K N -1.351 118.989 120.400 -0.100 0.000 2.556 211 K HA 0.518 4.840 4.320 0.003 0.000 0.274 211 K C -0.663 176.004 176.600 0.112 0.000 0.966 211 K CA -0.804 55.436 56.287 -0.078 0.000 0.865 211 K CB 1.613 34.133 32.500 0.033 0.000 1.444 211 K HN 0.660 nan 8.250 nan 0.000 0.433 212 T N -0.777 113.823 114.554 0.077 0.000 2.754 212 T HA 0.270 4.622 4.350 0.003 0.000 0.286 212 T C 0.349 175.138 174.700 0.148 0.000 0.997 212 T CA -0.694 61.509 62.100 0.172 0.000 0.982 212 T CB 0.479 69.199 68.868 -0.247 0.000 1.027 212 T HN 0.565 nan 8.240 nan 0.000 0.529 213 R N 0.208 120.830 120.500 0.203 0.000 2.784 213 R HA 0.273 4.615 4.340 0.003 0.000 0.266 213 R C 0.186 176.669 176.300 0.305 0.000 1.044 213 R CA -0.176 56.031 56.100 0.177 0.000 1.151 213 R CB 0.052 30.457 30.300 0.175 0.000 1.037 213 R HN 0.639 nan 8.270 nan 0.000 0.478 214 T N 1.553 116.203 114.554 0.159 0.000 2.817 214 T HA 0.217 4.569 4.350 0.003 0.000 0.293 214 T C -0.232 174.581 174.700 0.188 0.000 0.964 214 T CA -0.515 61.727 62.100 0.236 0.000 1.085 214 T CB 1.090 69.936 68.868 -0.037 0.000 0.921 214 T HN 0.145 nan 8.240 nan 0.000 0.502 215 V N 5.654 125.715 119.914 0.246 0.000 2.350 215 V HA 0.282 4.404 4.120 0.003 0.000 0.276 215 V C 0.476 176.614 176.094 0.074 0.000 1.028 215 V CA -0.918 61.421 62.300 0.065 0.000 0.860 215 V CB 0.882 32.640 31.823 -0.109 0.000 0.990 215 V HN 0.694 nan 8.190 nan 0.000 0.453 216 K N 3.486 123.908 120.400 0.036 0.000 2.270 216 K HA 0.545 4.867 4.320 0.003 0.000 0.276 216 K C 0.757 177.394 176.600 0.062 0.000 1.023 216 K CA 0.483 56.810 56.287 0.066 0.000 0.955 216 K CB 1.216 33.733 32.500 0.027 0.000 0.975 216 K HN 1.112 nan 8.250 nan 0.000 0.471 217 A N 1.274 124.151 122.820 0.094 0.000 2.648 217 A HA -0.154 4.168 4.320 0.003 0.000 0.297 217 A C 0.153 177.761 177.584 0.039 0.000 1.467 217 A CA 1.386 53.464 52.037 0.069 0.000 0.731 217 A CB -1.802 17.232 19.000 0.056 0.000 1.085 217 A HN 0.702 nan 8.150 nan 0.000 0.437 218 T N -1.276 113.301 114.554 0.038 0.000 2.840 218 T HA 0.621 4.973 4.350 0.003 0.000 0.317 218 T C 0.302 175.010 174.700 0.014 0.000 1.401 218 T CA -0.033 62.072 62.100 0.007 0.000 1.028 218 T CB 0.841 69.688 68.868 -0.035 0.000 1.317 218 T HN 0.743 nan 8.240 nan 0.000 0.495 219 L N 2.440 123.665 121.223 0.002 0.000 2.766 219 L HA 0.486 4.828 4.340 0.003 0.000 0.242 219 L C 0.606 177.474 176.870 -0.004 0.000 1.136 219 L CA -0.082 54.764 54.840 0.009 0.000 0.933 219 L CB 0.251 42.318 42.059 0.013 0.000 1.241 219 L HN 0.510 nan 8.230 nan 0.000 0.522 220 N N 1.131 119.808 118.700 -0.038 0.000 2.703 220 N HA 0.226 4.968 4.740 0.003 0.000 0.283 220 N C -2.652 172.770 175.510 -0.147 0.000 1.851 220 N CA -0.668 52.352 53.050 -0.050 0.000 0.826 220 N CB 1.457 39.932 38.487 -0.020 0.000 1.239 220 N HN -0.002 nan 8.380 nan 0.000 0.495 221 P HA 0.164 nan 4.420 nan 0.000 0.275 221 P C -0.208 176.678 177.300 -0.690 0.000 1.228 221 P CA -0.151 62.584 63.100 -0.608 0.000 0.786 221 P CB 1.673 32.772 31.700 -1.002 0.000 0.927 222 V N 4.115 123.697 119.914 -0.553 0.000 2.378 222 V HA 0.203 4.325 4.120 0.003 0.000 0.288 222 V C 0.654 176.563 176.094 -0.309 0.000 1.016 222 V CA -0.275 61.832 62.300 -0.321 0.000 0.840 222 V CB 1.486 33.237 31.823 -0.119 0.000 0.994 222 V HN 0.712 nan 8.190 nan 0.000 0.431 223 W N 1.213 122.548 121.300 0.058 0.000 2.780 223 W HA 0.148 4.809 4.660 0.003 0.000 0.272 223 W C 0.772 177.315 176.519 0.040 0.000 1.116 223 W CA -0.109 57.274 57.345 0.064 0.000 1.600 223 W CB -0.109 29.413 29.460 0.104 0.000 1.086 223 W HN 0.689 nan 8.180 nan 0.000 0.584 224 N N 2.018 120.892 118.700 0.290 0.000 2.688 224 N HA -0.191 4.551 4.740 0.003 0.000 0.258 224 N C -0.822 174.748 175.510 0.101 0.000 1.016 224 N CA 1.196 54.336 53.050 0.150 0.000 0.747 224 N CB -1.482 37.056 38.487 0.084 0.000 0.895 224 N HN 0.391 nan 8.380 nan 0.000 0.543 225 E N -0.363 119.905 120.200 0.115 0.000 2.238 225 E HA 0.464 4.816 4.350 0.003 0.000 0.267 225 E C -0.446 176.058 176.600 -0.160 0.000 0.887 225 E CA -0.576 55.783 56.400 -0.067 0.000 0.769 225 E CB 1.547 31.211 29.700 -0.059 0.000 1.187 225 E HN 0.016 nan 8.360 nan 0.000 0.416 226 T N 2.205 116.531 114.554 -0.380 0.000 2.855 226 T HA 0.577 4.929 4.350 0.003 0.000 0.281 226 T C -0.964 173.363 174.700 -0.622 0.000 1.007 226 T CA -0.498 61.430 62.100 -0.286 0.000 1.009 226 T CB 0.436 69.214 68.868 -0.150 0.000 0.983 226 T HN 0.216 nan 8.240 nan 0.000 0.455 227 F N 0.761 120.674 119.950 -0.061 0.000 2.565 227 F HA 0.616 5.145 4.527 0.003 0.000 0.313 227 F C -0.360 175.362 175.800 -0.130 0.000 1.091 227 F CA -1.134 56.804 58.000 -0.102 0.000 0.915 227 F CB 1.732 40.722 39.000 -0.018 0.000 1.208 227 F HN 0.173 nan 8.300 nan 0.000 0.453 228 V N 3.012 122.870 119.914 -0.092 0.000 2.435 228 V HA 0.397 4.519 4.120 0.003 0.000 0.290 228 V C -0.798 175.200 176.094 -0.160 0.000 1.030 228 V CA -0.854 61.373 62.300 -0.122 0.000 0.881 228 V CB 1.432 33.109 31.823 -0.243 0.000 0.983 228 V HN 0.515 nan 8.190 nan 0.000 0.445 229 F N 3.291 123.261 119.950 0.034 0.000 2.411 229 F HA 0.466 4.995 4.527 0.003 0.000 0.352 229 F C 0.701 176.523 175.800 0.037 0.000 1.123 229 F CA -0.614 57.404 58.000 0.030 0.000 1.044 229 F CB 1.249 40.262 39.000 0.021 0.000 1.135 229 F HN 0.414 nan 8.300 nan 0.000 0.461 230 N N 5.147 123.925 118.700 0.131 0.000 2.444 230 N HA 0.393 5.135 4.740 0.003 0.000 0.271 230 N C -0.664 174.911 175.510 0.108 0.000 1.069 230 N CA -0.133 52.977 53.050 0.099 0.000 0.965 230 N CB 1.454 39.968 38.487 0.045 0.000 1.092 230 N HN 0.502 nan 8.380 nan 0.000 0.476 231 L N 1.783 123.062 121.223 0.093 0.000 2.334 231 L HA 0.527 4.869 4.340 0.003 0.000 0.272 231 L C 0.453 177.352 176.870 0.049 0.000 1.020 231 L CA -0.689 54.196 54.840 0.075 0.000 0.812 231 L CB 1.426 43.525 42.059 0.066 0.000 1.264 231 L HN 0.258 nan 8.230 nan 0.000 0.439 232 K N 1.229 121.652 120.400 0.038 0.000 2.443 232 K HA 0.386 4.708 4.320 0.003 0.000 0.251 232 K C -2.001 174.611 176.600 0.020 0.000 0.972 232 K CA -1.600 54.703 56.287 0.026 0.000 0.833 232 K CB 2.007 34.521 32.500 0.024 0.000 1.317 232 K HN 0.120 nan 8.250 nan 0.000 0.441 233 P HA -0.200 nan 4.420 nan 0.000 0.216 233 P C 1.147 178.452 177.300 0.009 0.000 1.150 233 P CA 1.370 64.476 63.100 0.011 0.000 0.843 233 P CB 0.075 31.780 31.700 0.009 0.000 0.787 234 G N -0.168 108.637 108.800 0.008 0.000 2.499 234 G HA2 -0.247 3.714 3.960 0.003 0.000 0.221 234 G HA3 -0.247 3.714 3.960 0.003 0.000 0.221 234 G C 1.077 175.978 174.900 0.002 0.000 1.109 234 G CA 0.773 45.876 45.100 0.005 0.000 0.749 234 G HN 0.222 nan 8.290 nan 0.000 0.568 235 D N 0.326 120.729 120.400 0.006 0.000 2.350 235 D HA -0.084 4.557 4.640 0.003 0.000 0.216 235 D C 2.820 179.116 176.300 -0.006 0.000 0.968 235 D CA 0.988 54.988 54.000 0.001 0.000 0.894 235 D CB -0.012 40.795 40.800 0.010 0.000 0.909 235 D HN 0.400 nan 8.370 nan 0.000 0.520 236 V N -0.606 119.307 119.914 -0.002 0.000 2.720 236 V HA -0.137 3.984 4.120 0.003 0.000 0.256 236 V C 1.605 177.695 176.094 -0.007 0.000 1.082 236 V CA 1.329 63.628 62.300 -0.002 0.000 1.101 236 V CB -0.330 31.494 31.823 0.002 0.000 0.693 236 V HN -0.041 nan 8.190 nan 0.000 0.479 237 E N 0.695 120.888 120.200 -0.011 0.000 2.502 237 E HA 0.141 4.493 4.350 0.003 0.000 0.194 237 E C 0.826 177.408 176.600 -0.031 0.000 1.062 237 E CA 0.189 56.579 56.400 -0.016 0.000 0.867 237 E CB 0.176 29.868 29.700 -0.013 0.000 0.888 237 E HN 0.717 nan 8.360 nan 0.000 0.510 238 R N 0.103 120.582 120.500 -0.034 0.000 2.856 238 R HA 0.554 4.896 4.340 0.003 0.000 0.258 238 R C 0.170 176.430 176.300 -0.066 0.000 1.066 238 R CA -0.656 55.412 56.100 -0.054 0.000 1.045 238 R CB 1.575 31.847 30.300 -0.047 0.000 1.178 238 R HN -0.168 nan 8.270 nan 0.000 0.499 239 R N 0.690 121.134 120.500 -0.092 0.000 2.686 239 R HA 0.314 4.656 4.340 0.003 0.000 0.286 239 R C -1.226 175.003 176.300 -0.117 0.000 0.969 239 R CA -1.131 54.910 56.100 -0.099 0.000 0.898 239 R CB 1.713 31.928 30.300 -0.141 0.000 1.183 239 R HN 0.256 nan 8.270 nan 0.000 0.456 240 L N 1.985 123.147 121.223 -0.102 0.000 2.325 240 L HA 0.212 4.554 4.340 0.003 0.000 0.284 240 L C -0.159 176.660 176.870 -0.085 0.000 1.089 240 L CA 0.515 55.258 54.840 -0.161 0.000 0.836 240 L CB 1.177 43.123 42.059 -0.188 0.000 1.184 240 L HN 0.550 nan 8.230 nan 0.000 0.444 241 S N 4.477 120.109 115.700 -0.114 0.000 2.499 241 S HA 0.658 5.130 4.470 0.003 0.000 0.279 241 S C -0.640 173.937 174.600 -0.038 0.000 1.219 241 S CA -0.622 57.537 58.200 -0.069 0.000 1.062 241 S CB 0.694 63.861 63.200 -0.055 0.000 0.978 241 S HN 0.482 nan 8.310 nan 0.000 0.489 242 V N 5.817 125.728 119.914 -0.005 0.000 2.409 242 V HA 0.509 4.631 4.120 0.003 0.000 0.290 242 V C -0.504 175.607 176.094 0.028 0.000 1.017 242 V CA -0.607 61.693 62.300 0.000 0.000 0.841 242 V CB 1.383 33.225 31.823 0.032 0.000 1.003 242 V HN 0.915 nan 8.190 nan 0.000 0.426 243 E N 3.238 123.471 120.200 0.055 0.000 2.234 243 E HA 0.579 4.931 4.350 0.003 0.000 0.266 243 E C -1.344 175.235 176.600 -0.035 0.000 0.877 243 E CA -0.759 55.692 56.400 0.084 0.000 0.758 243 E CB 3.019 32.953 29.700 0.388 0.000 1.170 243 E HN 0.432 nan 8.360 nan 0.000 0.415 244 V N 2.894 122.649 119.914 -0.266 0.000 2.432 244 V HA 0.324 4.446 4.120 0.003 0.000 0.275 244 V C -0.800 174.966 176.094 -0.547 0.000 1.043 244 V CA -0.461 61.662 62.300 -0.294 0.000 0.925 244 V CB 0.174 31.892 31.823 -0.175 0.000 0.985 244 V HN 0.600 nan 8.190 nan 0.000 0.466 245 W N 1.945 122.921 121.300 -0.539 0.000 2.844 245 W HA 0.502 5.164 4.660 0.003 0.000 0.340 245 W C -0.451 175.903 176.519 -0.276 0.000 1.093 245 W CA -0.721 56.330 57.345 -0.490 0.000 1.212 245 W CB 1.462 30.487 29.460 -0.724 0.000 1.422 245 W HN 0.544 nan 8.180 nan 0.000 0.515 246 D N 1.738 122.259 120.400 0.202 0.000 2.359 246 D HA 0.089 4.731 4.640 0.003 0.000 0.230 246 D C -0.767 175.811 176.300 0.462 0.000 1.118 246 D CA -0.536 53.637 54.000 0.289 0.000 0.844 246 D CB 0.413 41.310 40.800 0.161 0.000 1.059 246 D HN 0.321 nan 8.370 nan 0.000 0.493 247 W N 4.381 125.936 121.300 0.425 0.000 2.251 247 W HA 0.284 4.945 4.660 0.003 0.000 0.327 247 W C -0.834 175.810 176.519 0.210 0.000 1.361 247 W CA 0.089 57.648 57.345 0.357 0.000 1.234 247 W CB 0.563 30.188 29.460 0.276 0.000 1.212 247 W HN 0.294 nan 8.180 nan 0.000 0.557 248 D N 4.546 124.495 120.400 -0.752 0.000 2.575 248 D HA 0.193 4.835 4.640 0.003 0.000 0.236 248 D C 0.753 176.229 176.300 -1.373 0.000 1.075 248 D CA -0.655 52.851 54.000 -0.823 0.000 0.860 248 D CB 2.061 42.668 40.800 -0.321 0.000 1.475 248 D HN 0.517 nan 8.370 nan 0.000 0.474 249 R N 0.131 119.994 120.500 -1.061 0.000 2.090 249 R HA -0.030 4.312 4.340 0.003 0.000 0.219 249 R C 1.389 177.514 176.300 -0.292 0.000 1.100 249 R CA 1.202 56.899 56.100 -0.672 0.000 0.991 249 R CB 0.223 30.381 30.300 -0.236 0.000 0.893 249 R HN 0.510 nan 8.270 nan 0.000 0.443 250 T N -2.357 112.067 114.554 -0.218 0.000 3.054 250 T HA 0.194 4.546 4.350 0.003 0.000 0.255 250 T C 0.424 175.065 174.700 -0.097 0.000 1.035 250 T CA -0.003 62.030 62.100 -0.110 0.000 0.941 250 T CB 0.389 69.220 68.868 -0.062 0.000 1.026 250 T HN 0.194 nan 8.240 nan 0.000 0.533 251 S N 0.150 115.771 115.700 -0.132 0.000 2.732 251 S HA 0.730 5.202 4.470 0.003 0.000 0.293 251 S C -0.601 173.944 174.600 -0.092 0.000 1.159 251 S CA -1.226 56.925 58.200 -0.082 0.000 0.847 251 S CB 1.988 65.159 63.200 -0.049 0.000 1.169 251 S HN 0.283 nan 8.310 nan 0.000 0.501 252 R N 1.170 121.651 120.500 -0.032 0.000 2.640 252 R HA 0.244 4.586 4.340 0.003 0.000 0.270 252 R C -0.375 175.949 176.300 0.040 0.000 1.024 252 R CA 0.109 56.211 56.100 0.003 0.000 1.085 252 R CB -0.169 30.161 30.300 0.049 0.000 0.963 252 R HN 0.668 nan 8.270 nan 0.000 0.426 253 N N 2.324 121.072 118.700 0.080 0.000 2.395 253 N HA 0.000 4.742 4.740 0.003 0.000 0.246 253 N C -1.026 174.751 175.510 0.446 0.000 1.246 253 N CA 0.508 53.700 53.050 0.236 0.000 0.879 253 N CB 0.343 39.031 38.487 0.334 0.000 1.098 253 N HN 0.466 nan 8.380 nan 0.000 0.444 254 D N 0.717 121.355 120.400 0.396 0.000 2.217 254 D HA 0.142 4.784 4.640 0.003 0.000 0.243 254 D C -0.181 176.162 176.300 0.072 0.000 1.054 254 D CA -0.410 53.749 54.000 0.266 0.000 0.838 254 D CB 0.904 41.774 40.800 0.116 0.000 1.162 254 D HN 0.307 nan 8.370 nan 0.000 0.472 255 F N 1.866 121.534 119.950 -0.470 0.000 2.529 255 F HA 0.062 4.590 4.527 0.003 0.000 0.365 255 F C 1.019 176.499 175.800 -0.534 0.000 1.102 255 F CA 0.334 57.669 58.000 -1.109 0.000 1.271 255 F CB 0.582 38.947 39.000 -1.059 0.000 1.120 255 F HN 0.302 nan 8.300 nan 0.000 0.579 256 M N 3.726 122.440 119.600 -1.476 0.000 2.925 256 M HA 0.376 4.858 4.480 0.003 0.000 0.249 256 M C 0.705 176.370 176.300 -1.058 0.000 1.439 256 M CA 0.530 55.295 55.300 -0.893 0.000 1.217 256 M CB 0.471 32.783 32.600 -0.480 0.000 1.245 256 M HN 0.683 nan 8.290 nan 0.000 0.552 257 G N 0.058 107.990 108.800 -1.447 0.000 2.547 257 G HA2 0.716 4.678 3.960 0.003 0.000 0.291 257 G HA3 0.716 4.678 3.960 0.003 0.000 0.291 257 G C -2.247 172.444 174.900 -0.348 0.000 1.471 257 G CA -0.171 44.543 45.100 -0.644 0.000 0.798 257 G HN 0.384 nan 8.290 nan 0.000 0.504 258 A N 0.200 123.062 122.820 0.070 0.000 2.599 258 A HA 1.026 5.348 4.320 0.003 0.000 0.290 258 A C -0.508 177.119 177.584 0.073 0.000 1.101 258 A CA 0.038 52.155 52.037 0.134 0.000 0.674 258 A CB 1.765 20.963 19.000 0.331 0.000 1.277 258 A HN 2.243 nan 8.150 nan 0.000 0.419 259 M N -0.926 118.678 119.600 0.006 0.000 3.012 259 M HA 0.771 5.253 4.480 0.003 0.000 0.272 259 M C -1.000 175.175 176.300 -0.208 0.000 1.187 259 M CA -0.276 54.960 55.300 -0.107 0.000 0.813 259 M CB 1.691 34.193 32.600 -0.165 0.000 1.626 259 M HN 1.573 nan 8.290 nan 0.000 0.507 260 S N -0.130 115.320 115.700 -0.417 0.000 2.596 260 S HA 0.895 5.367 4.470 0.003 0.000 0.270 260 S C -1.636 172.536 174.600 -0.715 0.000 1.155 260 S CA -0.709 57.252 58.200 -0.399 0.000 0.827 260 S CB 1.833 64.888 63.200 -0.243 0.000 1.130 260 S HN 0.651 nan 8.310 nan 0.000 0.467 261 F N 0.398 120.276 119.950 -0.120 0.000 2.547 261 F HA 0.670 5.199 4.527 0.003 0.000 0.316 261 F C 0.900 176.642 175.800 -0.097 0.000 1.121 261 F CA -0.533 57.408 58.000 -0.097 0.000 0.911 261 F CB 2.067 40.991 39.000 -0.126 0.000 1.179 261 F HN 0.993 nan 8.300 nan 0.000 0.443 262 G N 1.542 110.392 108.800 0.082 0.000 2.365 262 G HA2 0.328 4.290 3.960 0.003 0.000 0.249 262 G HA3 0.328 4.290 3.960 0.003 0.000 0.249 262 G C 0.757 175.678 174.900 0.036 0.000 1.288 262 G CA -0.434 44.683 45.100 0.029 0.000 0.887 262 G HN 0.606 nan 8.290 nan 0.000 0.524 263 V N 2.673 122.586 119.914 -0.002 0.000 2.287 263 V HA -0.246 3.876 4.120 0.003 0.000 0.248 263 V C 3.175 179.271 176.094 0.003 0.000 1.053 263 V CA 2.679 64.972 62.300 -0.012 0.000 1.027 263 V CB -0.567 31.240 31.823 -0.027 0.000 0.646 263 V HN 0.938 nan 8.190 nan 0.000 0.447 264 S N -0.360 115.344 115.700 0.007 0.000 2.383 264 S HA -0.233 4.239 4.470 0.003 0.000 0.229 264 S C 1.805 176.418 174.600 0.022 0.000 1.030 264 S CA 1.481 59.689 58.200 0.013 0.000 1.002 264 S CB -0.410 62.797 63.200 0.012 0.000 0.829 264 S HN 0.644 nan 8.310 nan 0.000 0.467 265 E N 1.685 121.906 120.200 0.034 0.000 2.072 265 E HA 0.053 4.405 4.350 0.003 0.000 0.190 265 E C 2.212 178.838 176.600 0.043 0.000 0.982 265 E CA 0.851 57.281 56.400 0.050 0.000 0.803 265 E CB -0.525 29.223 29.700 0.080 0.000 0.755 265 E HN 0.560 nan 8.360 nan 0.000 0.453 266 L N 0.585 121.826 121.223 0.032 0.000 2.131 266 L HA -0.147 4.194 4.340 0.003 0.000 0.210 266 L C 2.490 179.356 176.870 -0.007 0.000 1.092 266 L CA 0.740 55.578 54.840 -0.004 0.000 0.759 266 L CB -0.430 41.608 42.059 -0.036 0.000 0.903 266 L HN 0.088 nan 8.230 nan 0.000 0.435 267 L N -0.590 120.634 121.223 0.002 0.000 2.362 267 L HA -0.168 4.174 4.340 0.003 0.000 0.219 267 L C 2.246 179.119 176.870 0.004 0.000 1.134 267 L CA 1.122 55.963 54.840 0.001 0.000 0.807 267 L CB -0.298 41.764 42.059 0.005 0.000 0.927 267 L HN 0.241 nan 8.230 nan 0.000 0.447 268 K N -0.574 119.833 120.400 0.011 0.000 2.335 268 K HA 0.318 4.640 4.320 0.003 0.000 0.195 268 K C 0.341 176.951 176.600 0.017 0.000 1.058 268 K CA 0.316 56.612 56.287 0.015 0.000 0.988 268 K CB 0.758 33.271 32.500 0.022 0.000 0.880 268 K HN 0.162 nan 8.250 nan 0.000 0.513 269 A N 2.238 125.069 122.820 0.019 0.000 2.488 269 A HA 0.410 4.732 4.320 0.003 0.000 0.295 269 A C -2.832 174.759 177.584 0.011 0.000 1.045 269 A CA -1.334 50.717 52.037 0.022 0.000 0.703 269 A CB 0.991 20.015 19.000 0.041 0.000 1.271 269 A HN -0.144 nan 8.150 nan 0.000 0.400 270 P HA 0.509 nan 4.420 nan 0.000 0.274 270 P C -0.587 176.705 177.300 -0.014 0.000 1.256 270 P CA -0.241 62.845 63.100 -0.023 0.000 0.795 270 P CB 1.005 32.694 31.700 -0.019 0.000 1.038 271 V N 0.880 120.755 119.914 -0.065 0.000 2.604 271 V HA 0.449 4.571 4.120 0.003 0.000 0.305 271 V C -0.493 175.595 176.094 -0.010 0.000 1.043 271 V CA -0.006 62.267 62.300 -0.045 0.000 0.888 271 V CB 1.556 33.193 31.823 -0.309 0.000 0.995 271 V HN 0.661 nan 8.190 nan 0.000 0.429 272 D N 2.436 122.885 120.400 0.083 0.000 2.312 272 D HA 0.590 5.232 4.640 0.003 0.000 0.229 272 D C -0.263 176.107 176.300 0.117 0.000 1.337 272 D CA 0.624 54.663 54.000 0.065 0.000 0.964 272 D CB 1.099 41.921 40.800 0.037 0.000 1.456 272 D HN 0.928 nan 8.370 nan 0.000 0.547 273 G N 1.272 110.162 108.800 0.150 0.000 2.321 273 G HA2 0.307 4.269 3.960 0.003 0.000 0.296 273 G HA3 0.307 4.269 3.960 0.003 0.000 0.296 273 G C -1.716 173.257 174.900 0.122 0.000 1.287 273 G CA -1.002 44.176 45.100 0.131 0.000 0.846 273 G HN 0.105 nan 8.290 nan 0.000 0.508 274 W N -0.230 121.122 121.300 0.087 0.000 2.376 274 W HA 0.745 5.406 4.660 0.003 0.000 0.322 274 W C -0.706 175.774 176.519 -0.065 0.000 1.160 274 W CA -0.134 57.279 57.345 0.114 0.000 1.218 274 W CB 1.218 30.709 29.460 0.053 0.000 1.205 274 W HN 0.428 nan 8.180 nan 0.000 0.559 275 Y N 1.489 122.001 120.300 0.352 0.000 2.477 275 Y HA 0.234 4.786 4.550 0.003 0.000 0.347 275 Y C 0.182 176.219 175.900 0.229 0.000 0.981 275 Y CA -1.642 56.613 58.100 0.259 0.000 1.033 275 Y CB 1.861 40.465 38.460 0.241 0.000 1.245 275 Y HN 0.219 nan 8.280 nan 0.000 0.455 276 K N 3.893 124.459 120.400 0.276 0.000 2.379 276 K HA 0.298 4.620 4.320 0.003 0.000 0.284 276 K C -1.078 175.633 176.600 0.185 0.000 1.044 276 K CA -0.204 56.202 56.287 0.198 0.000 0.974 276 K CB 0.337 32.918 32.500 0.136 0.000 0.962 276 K HN 0.714 nan 8.250 nan 0.000 0.474 277 L N 6.075 127.386 121.223 0.147 0.000 2.367 277 L HA 0.215 4.557 4.340 0.003 0.000 0.275 277 L C -0.030 176.890 176.870 0.084 0.000 1.129 277 L CA -0.329 54.571 54.840 0.100 0.000 0.839 277 L CB 0.476 42.569 42.059 0.057 0.000 1.133 277 L HN 0.545 nan 8.230 nan 0.000 0.453 278 L N 2.188 123.470 121.223 0.098 0.000 2.298 278 L HA 0.464 4.806 4.340 0.003 0.000 0.268 278 L C 0.061 177.036 176.870 0.174 0.000 1.010 278 L CA -1.173 53.734 54.840 0.111 0.000 0.812 278 L CB 1.323 43.449 42.059 0.112 0.000 1.331 278 L HN 0.632 nan 8.230 nan 0.000 0.450 279 N N -0.309 118.479 118.700 0.147 0.000 2.297 279 N HA -0.070 4.672 4.740 0.003 0.000 0.232 279 N C 0.377 175.927 175.510 0.067 0.000 1.311 279 N CA -0.055 53.092 53.050 0.161 0.000 0.897 279 N CB 0.469 38.993 38.487 0.063 0.000 1.137 279 N HN 0.693 nan 8.380 nan 0.000 0.449 280 Q N -0.483 119.127 119.800 -0.318 0.000 2.119 280 Q HA -0.180 4.162 4.340 0.003 0.000 0.201 280 Q C 1.195 177.049 176.000 -0.243 0.000 0.972 280 Q CA 1.424 56.819 55.803 -0.680 0.000 0.847 280 Q CB 0.008 27.881 28.738 -1.441 0.000 0.903 280 Q HN 0.767 nan 8.270 nan 0.000 0.433 281 E N -0.001 120.117 120.200 -0.137 0.000 2.028 281 E HA -0.185 4.167 4.350 0.003 0.000 0.191 281 E C 2.042 178.728 176.600 0.142 0.000 0.988 281 E CA 0.982 57.388 56.400 0.009 0.000 0.799 281 E CB 0.026 29.736 29.700 0.017 0.000 0.755 281 E HN 0.325 nan 8.360 nan 0.000 0.447 282 E N 0.221 120.504 120.200 0.138 0.000 2.097 282 E HA -0.185 4.167 4.350 0.003 0.000 0.196 282 E C 2.227 178.957 176.600 0.216 0.000 1.000 282 E CA 1.239 57.789 56.400 0.250 0.000 0.804 282 E CB -0.551 29.274 29.700 0.209 0.000 0.740 282 E HN 0.368 nan 8.360 nan 0.000 0.454 283 G N 1.397 110.263 108.800 0.109 0.000 2.475 283 G HA2 -0.282 3.680 3.960 0.003 0.000 0.220 283 G HA3 -0.282 3.680 3.960 0.003 0.000 0.220 283 G C 1.334 176.195 174.900 -0.066 0.000 1.125 283 G CA 0.630 45.756 45.100 0.044 0.000 0.755 283 G HN 0.307 nan 8.290 nan 0.000 0.565 284 E N -0.953 119.173 120.200 -0.124 0.000 2.418 284 E HA -0.031 4.321 4.350 0.003 0.000 0.197 284 E C 1.323 177.563 176.600 -0.600 0.000 1.026 284 E CA 0.555 56.741 56.400 -0.357 0.000 0.862 284 E CB -0.007 29.414 29.700 -0.466 0.000 0.799 284 E HN 0.718 nan 8.360 nan 0.000 0.518 285 Y N -2.026 118.073 120.300 -0.335 0.000 2.467 285 Y HA 0.156 4.707 4.550 0.003 0.000 0.259 285 Y C 0.117 175.536 175.900 -0.802 0.000 1.084 285 Y CA -0.088 57.620 58.100 -0.653 0.000 1.275 285 Y CB 0.772 38.633 38.460 -0.998 0.000 1.208 285 Y HN -0.116 nan 8.280 nan 0.000 0.511 286 Y N 0.322 120.628 120.300 0.011 0.000 2.581 286 Y HA 0.397 4.948 4.550 0.003 0.000 0.345 286 Y C -0.740 175.050 175.900 -0.183 0.000 1.036 286 Y CA -2.254 55.812 58.100 -0.058 0.000 1.042 286 Y CB 1.284 39.736 38.460 -0.013 0.000 1.289 286 Y HN -0.027 nan 8.280 nan 0.000 0.471 287 N N -1.209 117.480 118.700 -0.019 0.000 2.262 287 N HA 0.777 5.518 4.740 0.003 0.000 0.295 287 N C -2.212 173.367 175.510 0.115 0.000 1.161 287 N CA -0.847 52.145 53.050 -0.097 0.000 0.767 287 N CB 2.344 40.487 38.487 -0.574 0.000 1.499 287 N HN 0.259 nan 8.380 nan 0.000 0.476 288 V N 0.997 121.038 119.914 0.211 0.000 2.398 288 V HA 0.465 4.587 4.120 0.003 0.000 0.282 288 V C -2.427 173.753 176.094 0.143 0.000 1.014 288 V CA -1.478 60.904 62.300 0.137 0.000 0.838 288 V CB 1.189 33.020 31.823 0.013 0.000 1.018 288 V HN 0.731 nan 8.190 nan 0.000 0.432 289 P HA 0.067 nan 4.420 nan 0.000 0.265 289 P C 0.134 177.395 177.300 -0.064 0.000 1.193 289 P CA 0.204 63.074 63.100 -0.385 0.000 0.765 289 P CB 0.519 32.066 31.700 -0.255 0.000 0.823 290 V N 0.765 120.634 119.914 -0.076 0.000 2.928 290 V HA 0.282 4.404 4.120 0.003 0.000 0.307 290 V C 0.472 176.557 176.094 -0.015 0.000 1.105 290 V CA -0.739 61.580 62.300 0.031 0.000 1.223 290 V CB -0.742 31.106 31.823 0.042 0.000 0.930 290 V HN 0.666 nan 8.190 nan 0.000 0.499 291 A N 2.665 125.435 122.820 -0.084 0.000 2.386 291 A HA 0.394 4.716 4.320 0.003 0.000 0.248 291 A C 0.220 177.716 177.584 -0.147 0.000 1.082 291 A CA 0.078 51.957 52.037 -0.264 0.000 0.789 291 A CB 0.093 18.831 19.000 -0.436 0.000 1.025 291 A HN 1.156 nan 8.150 nan 0.000 0.490 292 D N 0.495 120.813 120.400 -0.136 0.000 2.341 292 D HA 0.483 5.125 4.640 0.003 0.000 0.245 292 D C 0.701 176.950 176.300 -0.086 0.000 1.106 292 D CA 0.675 54.624 54.000 -0.085 0.000 0.905 292 D CB 1.022 41.785 40.800 -0.062 0.000 1.202 292 D HN 0.775 nan 8.370 nan 0.000 0.426 293 A N 0.000 122.780 122.820 -0.067 0.000 2.254 293 A HA 0.000 4.322 4.320 0.003 0.000 0.244 293 A CA 0.000 52.000 52.037 -0.061 0.000 0.836 293 A CB 0.000 18.967 19.000 -0.055 0.000 0.831 293 A HN 0.000 nan 8.150 nan 0.000 0.486