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 1ung_1_E DATA FIRST_RESID 147 DATA SEQUENCE STSELLRCLG EFLCRRCYRL KHLSPTDPVL WLRSVDRSLL LQGWQDQGFI DATA SEQUENCE TPANVVFLYM LCRDVISSEV GSDHELQAVL LTCLYLSYSY MGNEISYPLK DATA SEQUENCE PFLVESCKEA FWDRCLSVIN LMSSKMLQIN ADPHYFTQVF SDLKNESG 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 147 S HA 0.000 nan 4.470 nan 0.000 0.327 147 S C 0.000 174.599 174.600 -0.002 0.000 1.055 147 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 147 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 148 T N 2.207 116.761 114.554 0.000 0.000 2.771 148 T HA 0.398 4.748 4.350 0.000 0.000 0.277 148 T C 0.931 175.625 174.700 -0.009 0.000 0.919 148 T CA 0.657 62.755 62.100 -0.003 0.000 1.163 148 T CB 0.515 69.386 68.868 0.006 0.000 0.876 148 T HN 0.723 nan 8.240 nan 0.000 0.545 149 S N 1.796 117.487 115.700 -0.014 0.000 2.603 149 S HA 0.075 4.545 4.470 0.000 0.000 0.232 149 S C 1.674 176.259 174.600 -0.025 0.000 1.016 149 S CA -0.402 57.787 58.200 -0.019 0.000 0.976 149 S CB 0.247 63.438 63.200 -0.016 0.000 0.921 149 S HN 0.815 nan 8.310 nan 0.000 0.516 150 E N 1.023 121.206 120.200 -0.029 0.000 2.075 150 E HA 0.092 4.442 4.350 0.000 0.000 0.190 150 E C 1.673 178.246 176.600 -0.044 0.000 0.969 150 E CA 0.486 56.865 56.400 -0.035 0.000 0.815 150 E CB -0.466 29.212 29.700 -0.037 0.000 0.776 150 E HN 0.377 nan 8.360 nan 0.000 0.457 151 L N 1.260 122.452 121.223 -0.050 0.000 2.141 151 L HA -0.100 4.240 4.340 0.000 0.000 0.209 151 L C 2.546 179.384 176.870 -0.054 0.000 1.094 151 L CA 0.805 55.607 54.840 -0.063 0.000 0.763 151 L CB -0.553 41.458 42.059 -0.080 0.000 0.908 151 L HN 0.148 nan 8.230 nan 0.000 0.437 152 L N -0.301 120.896 121.223 -0.044 0.000 2.043 152 L HA -0.206 4.135 4.340 0.000 0.000 0.212 152 L C 2.633 179.475 176.870 -0.047 0.000 1.075 152 L CA 1.218 56.032 54.840 -0.043 0.000 0.752 152 L CB -0.719 41.320 42.059 -0.034 0.000 0.891 152 L HN 0.342 nan 8.230 nan 0.000 0.432 153 R N -0.254 120.222 120.500 -0.041 0.000 2.307 153 R HA 0.045 4.385 4.340 0.000 0.000 0.199 153 R C 0.488 176.770 176.300 -0.031 0.000 1.000 153 R CA 0.355 56.432 56.100 -0.037 0.000 1.023 153 R CB -0.439 29.842 30.300 -0.031 0.000 0.908 153 R HN 0.375 nan 8.270 nan 0.000 0.473 154 C N 1.319 120.600 119.300 -0.031 0.000 3.276 154 C HA 0.316 4.776 4.460 0.000 0.000 0.226 154 C C 0.941 175.925 174.990 -0.010 0.000 1.502 154 C CA -0.737 58.273 59.018 -0.013 0.000 1.488 154 C CB -0.664 27.065 27.740 -0.018 0.000 2.014 154 C HN 0.211 nan 8.230 nan 0.000 0.492 155 L N 1.362 122.573 121.223 -0.020 0.000 2.728 155 L HA 0.509 4.849 4.340 0.000 0.000 0.238 155 L C 1.290 178.179 176.870 0.032 0.000 1.143 155 L CA 0.946 55.779 54.840 -0.011 0.000 0.937 155 L CB 0.142 42.170 42.059 -0.051 0.000 1.225 155 L HN 0.610 nan 8.230 nan 0.000 0.507 156 G N -1.590 107.236 108.800 0.043 0.000 4.791 156 G HA2 -0.058 3.902 3.960 0.000 0.000 0.219 156 G HA3 -0.058 3.902 3.960 0.000 0.000 0.219 156 G C 0.711 175.667 174.900 0.093 0.000 0.699 156 G CA 0.061 45.218 45.100 0.096 0.000 1.017 156 G HN 0.147 nan 8.290 nan 0.000 0.670 157 E N -0.086 120.169 120.200 0.093 0.000 2.371 157 E HA 0.078 4.428 4.350 0.000 0.000 0.194 157 E C -0.133 176.584 176.600 0.195 0.000 1.012 157 E CA -0.039 56.422 56.400 0.102 0.000 0.860 157 E CB 0.051 29.787 29.700 0.061 0.000 0.811 157 E HN 0.208 nan 8.360 nan 0.000 0.502 158 F N 1.825 121.786 119.950 0.018 0.000 2.509 158 F HA 0.261 4.788 4.527 0.000 0.000 0.344 158 F C -0.597 175.223 175.800 0.033 0.000 1.197 158 F CA -0.640 57.371 58.000 0.018 0.000 1.294 158 F CB -0.378 38.629 39.000 0.010 0.000 1.643 158 F HN -0.132 nan 8.300 nan 0.000 0.596 159 L N 3.945 125.166 121.223 -0.003 0.000 2.678 159 L HA 0.259 4.599 4.340 0.000 0.000 0.250 159 L C -0.207 176.626 176.870 -0.063 0.000 1.455 159 L CA -0.021 54.769 54.840 -0.083 0.000 0.823 159 L CB 0.489 42.553 42.059 0.009 0.000 1.107 159 L HN 0.401 nan 8.230 nan 0.000 0.514 160 C N -1.136 118.087 119.300 -0.128 0.000 3.772 160 C HA 0.267 4.727 4.460 0.000 0.000 0.293 160 C C 1.904 176.830 174.990 -0.106 0.000 1.659 160 C CA -0.315 58.670 59.018 -0.054 0.000 1.810 160 C CB 0.169 27.924 27.740 0.024 0.000 3.059 160 C HN 0.641 nan 8.230 nan 0.000 0.617 161 R N 0.646 121.029 120.500 -0.195 0.000 2.207 161 R HA 0.183 4.523 4.340 0.000 0.000 0.180 161 R C 2.099 178.323 176.300 -0.126 0.000 1.445 161 R CA 0.082 56.071 56.100 -0.185 0.000 1.217 161 R CB -0.323 29.843 30.300 -0.223 0.000 1.135 161 R HN 0.093 nan 8.270 nan 0.000 0.481 162 R N 1.556 121.978 120.500 -0.128 0.000 2.061 162 R HA 0.012 4.352 4.340 0.000 0.000 0.230 162 R C 0.249 176.604 176.300 0.092 0.000 1.140 162 R CA 1.439 57.525 56.100 -0.025 0.000 0.940 162 R CB -0.648 29.611 30.300 -0.069 0.000 0.839 162 R HN 0.281 nan 8.270 nan 0.000 0.429 163 C N 1.707 121.026 119.300 0.031 0.000 2.464 163 C HA 0.303 4.763 4.460 0.000 0.000 0.370 163 C C 0.583 175.670 174.990 0.163 0.000 1.267 163 C CA -0.713 58.342 59.018 0.061 0.000 1.781 163 C CB -1.398 26.341 27.740 -0.003 0.000 2.431 163 C HN 0.701 nan 8.230 nan 0.000 0.556 164 Y N -0.116 120.136 120.300 -0.080 0.000 2.563 164 Y HA 0.335 4.885 4.550 0.000 0.000 0.250 164 Y C 2.061 177.907 175.900 -0.091 0.000 1.126 164 Y CA -0.677 57.373 58.100 -0.083 0.000 1.231 164 Y CB -0.502 37.919 38.460 -0.065 0.000 1.288 164 Y HN 0.428 nan 8.280 nan 0.000 0.537 165 R N 1.269 121.611 120.500 -0.264 0.000 2.083 165 R HA 0.020 4.360 4.340 0.000 0.000 0.237 165 R C 0.313 176.514 176.300 -0.164 0.000 1.137 165 R CA 1.237 57.192 56.100 -0.242 0.000 0.951 165 R CB -0.038 30.140 30.300 -0.203 0.000 0.851 165 R HN 0.326 nan 8.270 nan 0.000 0.434 166 L N 2.589 123.723 121.223 -0.149 0.000 2.637 166 L HA 0.189 4.529 4.340 0.000 0.000 0.241 166 L C 0.142 176.838 176.870 -0.290 0.000 1.398 166 L CA -0.276 54.441 54.840 -0.205 0.000 0.895 166 L CB 1.171 43.212 42.059 -0.030 0.000 1.183 166 L HN 0.132 nan 8.230 nan 0.000 0.497 167 K N 0.669 120.819 120.400 -0.416 0.000 3.277 167 K HA 0.040 4.360 4.320 0.000 0.000 0.291 167 K C -0.104 176.357 176.600 -0.231 0.000 0.994 167 K CA 0.057 56.197 56.287 -0.246 0.000 1.147 167 K CB -0.419 32.014 32.500 -0.113 0.000 1.185 167 K HN 0.611 nan 8.250 nan 0.000 0.422 168 H N -2.228 116.869 119.070 0.045 0.000 3.770 168 H HA 0.171 4.727 4.556 0.000 0.000 0.231 168 H C -0.663 174.688 175.328 0.038 0.000 1.268 168 H CA -0.736 55.334 56.048 0.037 0.000 1.147 168 H CB -1.203 28.576 29.762 0.029 0.000 3.069 168 H HN 0.147 nan 8.280 nan 0.000 0.595 169 L N 1.461 122.802 121.223 0.197 0.000 2.533 169 L HA 0.209 4.549 4.340 0.000 0.000 0.239 169 L C 0.324 177.242 176.870 0.080 0.000 1.376 169 L CA -0.216 54.721 54.840 0.162 0.000 1.240 169 L CB -0.250 41.918 42.059 0.181 0.000 1.487 169 L HN 0.351 nan 8.230 nan 0.000 0.419 170 S N 1.718 117.456 115.700 0.063 0.000 2.734 170 S HA -0.138 4.332 4.470 0.000 0.000 0.330 170 S C -1.173 173.407 174.600 -0.033 0.000 1.230 170 S CA -0.618 57.591 58.200 0.016 0.000 1.009 170 S CB 0.529 63.729 63.200 0.000 0.000 0.685 170 S HN 0.355 nan 8.310 nan 0.000 0.468 171 P HA -0.033 nan 4.420 nan 0.000 0.223 171 P C 0.968 178.212 177.300 -0.095 0.000 1.144 171 P CA 1.123 64.194 63.100 -0.048 0.000 0.783 171 P CB 0.067 31.752 31.700 -0.025 0.000 0.771 172 T N -2.999 111.492 114.554 -0.104 0.000 3.018 172 T HA -0.029 4.321 4.350 0.000 0.000 0.246 172 T C 1.427 175.998 174.700 -0.216 0.000 1.026 172 T CA 0.486 62.505 62.100 -0.135 0.000 1.081 172 T CB -0.708 68.107 68.868 -0.087 0.000 0.970 172 T HN 0.104 nan 8.240 nan 0.000 0.475 173 D N 2.350 122.626 120.400 -0.207 0.000 2.190 173 D HA -0.084 4.556 4.640 0.000 0.000 0.200 173 D C -0.953 174.938 176.300 -0.682 0.000 0.992 173 D CA 1.062 54.904 54.000 -0.262 0.000 0.854 173 D CB -0.818 39.925 40.800 -0.094 0.000 0.936 173 D HN 0.230 nan 8.370 nan 0.000 0.462 174 P HA -0.153 nan 4.420 nan 0.000 0.219 174 P C 1.083 177.734 177.300 -1.081 0.000 1.145 174 P CA 0.858 62.804 63.100 -1.923 0.000 0.813 174 P CB 0.046 31.085 31.700 -1.101 0.000 0.771 175 V N -1.640 117.940 119.914 -0.557 0.000 3.573 175 V HA -0.046 4.074 4.120 0.000 0.000 0.270 175 V C 2.114 178.100 176.094 -0.180 0.000 1.221 175 V CA 0.630 62.768 62.300 -0.270 0.000 1.163 175 V CB -0.941 30.787 31.823 -0.158 0.000 0.847 175 V HN 0.105 nan 8.190 nan 0.000 0.468 176 L N -0.324 120.750 121.223 -0.249 0.000 2.109 176 L HA -0.064 4.276 4.340 0.000 0.000 0.207 176 L C 2.365 179.323 176.870 0.145 0.000 1.086 176 L CA 1.605 56.425 54.840 -0.035 0.000 0.760 176 L CB -0.217 41.855 42.059 0.022 0.000 0.910 176 L HN 0.394 nan 8.230 nan 0.000 0.437 177 W N -0.213 121.108 121.300 0.035 0.000 2.350 177 W HA -0.148 4.512 4.660 0.000 0.000 0.289 177 W C 2.120 178.671 176.519 0.053 0.000 1.215 177 W CA 0.589 57.961 57.345 0.044 0.000 1.236 177 W CB -1.202 28.287 29.460 0.048 0.000 1.130 177 W HN 0.205 nan 8.180 nan 0.000 0.541 178 L N -0.225 121.110 121.223 0.186 0.000 2.253 178 L HA 0.077 4.417 4.340 0.000 0.000 0.205 178 L C 2.596 179.520 176.870 0.091 0.000 1.078 178 L CA 0.447 55.364 54.840 0.129 0.000 0.805 178 L CB -0.628 41.475 42.059 0.074 0.000 0.963 178 L HN -0.255 nan 8.230 nan 0.000 0.459 179 R N -0.213 120.321 120.500 0.057 0.000 2.189 179 R HA -0.012 4.329 4.340 0.000 0.000 0.218 179 R C 2.230 178.571 176.300 0.067 0.000 1.074 179 R CA 0.572 56.702 56.100 0.050 0.000 0.991 179 R CB -0.811 29.503 30.300 0.023 0.000 0.883 179 R HN 0.145 nan 8.270 nan 0.000 0.457 180 S N 0.635 116.390 115.700 0.091 0.000 2.469 180 S HA -0.067 4.403 4.470 0.000 0.000 0.238 180 S C 1.576 176.229 174.600 0.089 0.000 0.998 180 S CA 1.241 59.498 58.200 0.094 0.000 0.957 180 S CB 0.104 63.382 63.200 0.129 0.000 0.764 180 S HN 0.325 nan 8.310 nan 0.000 0.514 181 V N -2.922 117.056 119.914 0.106 0.000 3.398 181 V HA 0.399 4.519 4.120 0.000 0.000 0.298 181 V C 0.829 176.997 176.094 0.124 0.000 1.496 181 V CA 0.166 62.535 62.300 0.116 0.000 1.044 181 V CB 0.356 32.280 31.823 0.168 0.000 0.880 181 V HN 0.108 nan 8.190 nan 0.000 0.443 182 D N 1.652 122.113 120.400 0.102 0.000 2.733 182 D HA 0.111 4.751 4.640 0.000 0.000 0.262 182 D C 1.908 178.258 176.300 0.083 0.000 1.497 182 D CA 0.578 54.638 54.000 0.100 0.000 1.101 182 D CB 0.249 41.097 40.800 0.080 0.000 1.014 182 D HN 0.122 nan 8.370 nan 0.000 0.319 183 R N 0.510 121.047 120.500 0.062 0.000 2.346 183 R HA 0.010 4.350 4.340 0.000 0.000 0.199 183 R C 1.782 178.109 176.300 0.045 0.000 1.015 183 R CA 0.267 56.398 56.100 0.051 0.000 1.058 183 R CB -0.207 30.116 30.300 0.039 0.000 0.921 183 R HN 0.145 nan 8.270 nan 0.000 0.475 184 S N 0.161 115.888 115.700 0.045 0.000 2.351 184 S HA -0.120 4.350 4.470 0.000 0.000 0.220 184 S C 0.752 175.371 174.600 0.032 0.000 1.035 184 S CA 0.916 59.134 58.200 0.030 0.000 1.031 184 S CB 0.148 63.357 63.200 0.015 0.000 0.928 184 S HN 0.274 nan 8.310 nan 0.000 0.433 185 L N 1.434 122.683 121.223 0.043 0.000 2.353 185 L HA 0.523 4.863 4.340 0.000 0.000 0.270 185 L C -0.362 176.560 176.870 0.088 0.000 1.003 185 L CA -0.105 54.774 54.840 0.064 0.000 0.862 185 L CB 1.587 43.686 42.059 0.067 0.000 1.221 185 L HN 0.320 nan 8.230 nan 0.000 0.430 186 L N 3.859 125.128 121.223 0.076 0.000 3.184 186 L HA 0.307 4.647 4.340 0.000 0.000 0.283 186 L C -0.050 176.858 176.870 0.064 0.000 1.218 186 L CA 0.119 55.005 54.840 0.078 0.000 1.028 186 L CB 0.669 42.768 42.059 0.067 0.000 1.400 186 L HN 0.515 nan 8.230 nan 0.000 0.591 187 L N -1.598 119.659 121.223 0.058 0.000 2.783 187 L HA 0.337 4.677 4.340 0.000 0.000 0.205 187 L C 0.741 177.633 176.870 0.036 0.000 1.985 187 L CA -0.510 54.353 54.840 0.039 0.000 2.546 187 L CB -0.026 42.048 42.059 0.025 0.000 2.829 187 L HN -0.062 nan 8.230 nan 0.000 0.614 188 Q N -0.093 119.709 119.800 0.003 0.000 2.631 188 Q HA 0.413 4.753 4.340 0.000 0.000 0.210 188 Q C 0.175 176.135 176.000 -0.067 0.000 1.094 188 Q CA 0.721 56.499 55.803 -0.042 0.000 1.055 188 Q CB 0.263 28.953 28.738 -0.080 0.000 1.261 188 Q HN 0.761 nan 8.270 nan 0.000 0.615 189 G N -1.017 107.650 108.800 -0.221 0.000 2.113 189 G HA2 -0.137 3.823 3.960 0.000 0.000 0.082 189 G HA3 -0.137 3.823 3.960 0.000 0.000 0.082 189 G C -0.458 174.152 174.900 -0.483 0.000 1.155 189 G CA -0.167 44.664 45.100 -0.448 0.000 1.241 189 G HN 0.592 nan 8.290 nan 0.000 0.453 190 W N 0.955 122.299 121.300 0.073 0.000 3.283 190 W HA 0.233 4.893 4.660 0.000 0.000 0.235 190 W C 0.994 177.577 176.519 0.107 0.000 1.123 190 W CA 0.667 58.060 57.345 0.080 0.000 1.534 190 W CB -0.128 29.389 29.460 0.095 0.000 0.839 190 W HN 0.575 nan 8.180 nan 0.000 0.734 191 Q N 1.591 121.633 119.800 0.404 0.000 2.492 191 Q HA 0.023 4.363 4.340 0.000 0.000 0.238 191 Q C 0.602 176.735 176.000 0.221 0.000 1.045 191 Q CA 0.589 56.609 55.803 0.361 0.000 0.934 191 Q CB 0.266 29.258 28.738 0.422 0.000 1.276 191 Q HN 0.193 nan 8.270 nan 0.000 0.521 192 D N -1.165 119.355 120.400 0.200 0.000 2.489 192 D HA 0.018 4.658 4.640 0.000 0.000 0.231 192 D C -0.422 175.956 176.300 0.131 0.000 1.114 192 D CA 0.095 54.174 54.000 0.131 0.000 0.842 192 D CB 0.733 41.590 40.800 0.095 0.000 1.133 192 D HN 0.486 nan 8.370 nan 0.000 0.506 193 Q N 0.166 120.072 119.800 0.177 0.000 2.345 193 Q HA 0.448 4.788 4.340 0.000 0.000 0.275 193 Q C -0.510 175.613 176.000 0.205 0.000 1.063 193 Q CA -0.788 55.108 55.803 0.156 0.000 0.819 193 Q CB 2.646 31.464 28.738 0.132 0.000 1.356 193 Q HN 0.170 nan 8.270 nan 0.000 0.418 194 G N 1.695 110.591 108.800 0.160 0.000 2.661 194 G HA2 -0.016 3.944 3.960 0.000 0.000 0.292 194 G HA3 -0.016 3.944 3.960 0.000 0.000 0.292 194 G C 0.472 175.478 174.900 0.177 0.000 0.781 194 G CA -0.039 45.168 45.100 0.179 0.000 1.860 194 G HN 0.724 nan 8.290 nan 0.000 0.512 195 F N 3.331 123.330 119.950 0.080 0.000 2.244 195 F HA -0.210 4.317 4.527 0.000 0.000 0.301 195 F C 1.652 177.407 175.800 -0.075 0.000 1.050 195 F CA 0.493 58.457 58.000 -0.061 0.000 1.345 195 F CB -0.161 38.659 39.000 -0.300 0.000 1.070 195 F HN 0.478 nan 8.300 nan 0.000 0.519 196 I N 1.265 121.840 120.570 0.008 0.000 2.792 196 I HA 0.085 4.255 4.170 0.000 0.000 0.284 196 I C 0.197 176.230 176.117 -0.139 0.000 1.166 196 I CA 0.676 61.940 61.300 -0.059 0.000 1.375 196 I CB -0.579 37.459 38.000 0.063 0.000 1.421 196 I HN -0.080 nan 8.210 nan 0.000 0.544 197 T N 6.065 120.474 114.554 -0.240 0.000 2.956 197 T HA 0.339 4.689 4.350 0.000 0.000 0.312 197 T C -1.869 172.759 174.700 -0.119 0.000 1.151 197 T CA -1.001 60.987 62.100 -0.187 0.000 1.024 197 T CB 2.270 70.978 68.868 -0.267 0.000 1.140 197 T HN 0.184 nan 8.240 nan 0.000 0.473 198 P HA -0.157 nan 4.420 nan 0.000 0.215 198 P C 1.298 178.618 177.300 0.033 0.000 1.163 198 P CA 1.573 64.668 63.100 -0.008 0.000 0.894 198 P CB 0.068 31.752 31.700 -0.027 0.000 0.791 199 A N -0.830 122.013 122.820 0.039 0.000 1.933 199 A HA -0.206 4.114 4.320 0.000 0.000 0.218 199 A C 2.131 179.806 177.584 0.152 0.000 1.175 199 A CA 1.821 53.966 52.037 0.181 0.000 0.628 199 A CB -1.263 17.762 19.000 0.041 0.000 0.814 199 A HN 0.145 nan 8.150 nan 0.000 0.444 200 N N 0.094 118.755 118.700 -0.064 0.000 2.216 200 N HA -0.081 4.659 4.740 0.000 0.000 0.183 200 N C 1.690 177.221 175.510 0.036 0.000 1.017 200 N CA 1.489 54.448 53.050 -0.151 0.000 0.861 200 N CB -0.476 37.521 38.487 -0.815 0.000 0.986 200 N HN 0.264 nan 8.380 nan 0.000 0.428 201 V N 1.118 121.041 119.914 0.015 0.000 2.407 201 V HA -0.146 3.974 4.120 0.000 0.000 0.248 201 V C 2.443 178.638 176.094 0.169 0.000 1.055 201 V CA 1.309 63.667 62.300 0.097 0.000 1.049 201 V CB -0.689 31.172 31.823 0.063 0.000 0.662 201 V HN 0.165 nan 8.190 nan 0.000 0.455 202 V N -0.227 119.791 119.914 0.172 0.000 2.270 202 V HA -0.266 3.854 4.120 0.000 0.000 0.245 202 V C 2.198 178.441 176.094 0.248 0.000 1.043 202 V CA 2.415 64.826 62.300 0.185 0.000 1.014 202 V CB -0.534 31.326 31.823 0.062 0.000 0.645 202 V HN 0.479 nan 8.190 nan 0.000 0.447 203 F N 0.525 120.580 119.950 0.175 0.000 2.087 203 F HA -0.271 4.256 4.527 0.000 0.000 0.299 203 F C 2.047 177.926 175.800 0.132 0.000 1.100 203 F CA 2.714 60.811 58.000 0.163 0.000 1.226 203 F CB -0.426 38.674 39.000 0.167 0.000 0.983 203 F HN 0.300 nan 8.300 nan 0.000 0.479 204 L N -0.403 121.009 121.223 0.315 0.000 2.083 204 L HA -0.222 4.118 4.340 0.000 0.000 0.209 204 L C 2.225 179.151 176.870 0.093 0.000 1.083 204 L CA 1.933 56.900 54.840 0.212 0.000 0.752 204 L CB -1.293 40.937 42.059 0.286 0.000 0.899 204 L HN 0.394 nan 8.230 nan 0.000 0.433 205 Y N -0.478 119.833 120.300 0.018 0.000 2.274 205 Y HA -0.273 4.277 4.550 0.000 0.000 0.290 205 Y C 2.485 178.343 175.900 -0.070 0.000 1.145 205 Y CA 2.156 60.250 58.100 -0.010 0.000 1.203 205 Y CB -0.262 38.197 38.460 -0.001 0.000 0.984 205 Y HN 0.306 nan 8.280 nan 0.000 0.533 206 M N -0.646 118.801 119.600 -0.254 0.000 2.213 206 M HA -0.189 4.291 4.480 0.000 0.000 0.263 206 M C 1.708 177.806 176.300 -0.338 0.000 1.062 206 M CA 1.648 56.735 55.300 -0.355 0.000 1.105 206 M CB -0.227 32.195 32.600 -0.297 0.000 1.385 206 M HN 0.453 nan 8.290 nan 0.000 0.417 207 L N -0.286 120.754 121.223 -0.305 0.000 2.109 207 L HA -0.156 4.184 4.340 0.000 0.000 0.207 207 L C 1.555 178.321 176.870 -0.175 0.000 1.086 207 L CA 0.481 55.186 54.840 -0.225 0.000 0.760 207 L CB -0.491 41.470 42.059 -0.163 0.000 0.910 207 L HN 0.389 nan 8.230 nan 0.000 0.437 208 C N 0.256 119.447 119.300 -0.182 0.000 2.980 208 C HA 0.038 4.498 4.460 0.000 0.000 0.486 208 C C 2.243 177.097 174.990 -0.226 0.000 1.258 208 C CA -0.349 58.571 59.018 -0.163 0.000 1.481 208 C CB -2.111 25.569 27.740 -0.099 0.000 1.742 208 C HN 0.383 nan 8.230 nan 0.000 0.617 209 R N 2.024 122.397 120.500 -0.211 0.000 2.057 209 R HA -0.047 4.293 4.340 0.000 0.000 0.229 209 R C 0.239 176.456 176.300 -0.138 0.000 1.136 209 R CA 1.512 57.494 56.100 -0.197 0.000 0.952 209 R CB 0.092 30.301 30.300 -0.151 0.000 0.848 209 R HN 0.520 nan 8.270 nan 0.000 0.430 210 D N -0.286 120.044 120.400 -0.116 0.000 2.389 210 D HA 0.281 4.921 4.640 0.000 0.000 0.256 210 D C -0.763 175.484 176.300 -0.089 0.000 1.239 210 D CA -0.574 53.371 54.000 -0.092 0.000 0.925 210 D CB 1.498 42.255 40.800 -0.072 0.000 1.145 210 D HN -0.006 nan 8.370 nan 0.000 0.542 211 V N 2.790 122.649 119.914 -0.092 0.000 6.981 211 V HA 0.411 4.531 4.120 0.000 0.000 0.267 211 V C 0.714 176.756 176.094 -0.086 0.000 1.691 211 V CA -0.871 61.377 62.300 -0.087 0.000 0.587 211 V CB -0.023 31.748 31.823 -0.087 0.000 1.625 211 V HN 0.427 nan 8.190 nan 0.000 0.354 212 I N 1.545 122.056 120.570 -0.098 0.000 3.017 212 I HA -0.025 4.145 4.170 0.000 0.000 0.310 212 I C 0.840 176.900 176.117 -0.095 0.000 1.220 212 I CA 1.140 62.376 61.300 -0.108 0.000 1.450 212 I CB -0.721 37.187 38.000 -0.153 0.000 1.317 212 I HN 0.627 nan 8.210 nan 0.000 0.570 213 S N 3.009 118.657 115.700 -0.086 0.000 2.448 213 S HA 0.210 4.680 4.470 0.000 0.000 0.271 213 S C 1.390 175.945 174.600 -0.075 0.000 1.145 213 S CA 0.298 58.455 58.200 -0.071 0.000 1.022 213 S CB 0.950 64.115 63.200 -0.059 0.000 1.202 213 S HN 0.804 nan 8.310 nan 0.000 0.479 214 S N -0.032 115.631 115.700 -0.062 0.000 2.425 214 S HA 0.124 4.594 4.470 0.000 0.000 0.225 214 S C 0.379 174.940 174.600 -0.064 0.000 1.024 214 S CA 0.469 58.633 58.200 -0.059 0.000 0.951 214 S CB -0.726 62.442 63.200 -0.054 0.000 0.796 214 S HN 0.628 nan 8.310 nan 0.000 0.498 215 E N 1.029 121.191 120.200 -0.064 0.000 2.438 215 E HA 0.342 4.692 4.350 0.000 0.000 0.261 215 E C -0.791 175.775 176.600 -0.056 0.000 1.103 215 E CA 0.303 56.668 56.400 -0.059 0.000 0.959 215 E CB 0.815 30.483 29.700 -0.052 0.000 0.958 215 E HN 0.291 nan 8.360 nan 0.000 0.447 216 V N 0.696 120.588 119.914 -0.038 0.000 2.524 216 V HA 0.743 4.863 4.120 0.000 0.000 0.297 216 V C 0.596 176.685 176.094 -0.008 0.000 1.035 216 V CA 0.063 62.351 62.300 -0.021 0.000 0.867 216 V CB 1.327 33.158 31.823 0.014 0.000 1.004 216 V HN 0.799 nan 8.190 nan 0.000 0.426 217 G N 2.958 111.753 108.800 -0.009 0.000 4.137 217 G HA2 -0.006 3.954 3.960 0.000 0.000 0.194 217 G HA3 -0.006 3.954 3.960 0.000 0.000 0.194 217 G C 0.260 175.162 174.900 0.002 0.000 0.891 217 G CA 0.376 45.476 45.100 0.000 0.000 0.946 217 G HN 0.732 nan 8.290 nan 0.000 0.332 218 S N 2.173 117.871 115.700 -0.004 0.000 2.681 218 S HA 0.387 4.857 4.470 0.000 0.000 0.313 218 S C -0.351 174.257 174.600 0.013 0.000 1.137 218 S CA -0.364 57.844 58.200 0.014 0.000 1.045 218 S CB 1.209 64.419 63.200 0.016 0.000 1.208 218 S HN 0.261 nan 8.310 nan 0.000 0.523 219 D N 0.974 121.382 120.400 0.014 0.000 2.352 219 D HA 0.048 4.688 4.640 0.000 0.000 0.236 219 D C 0.831 177.149 176.300 0.030 0.000 1.148 219 D CA 0.405 54.410 54.000 0.009 0.000 0.844 219 D CB 0.187 40.987 40.800 0.000 0.000 0.933 219 D HN 0.731 nan 8.370 nan 0.000 0.507 220 H N -0.115 118.950 119.070 -0.007 0.000 2.393 220 H HA 0.103 4.659 4.556 0.000 0.000 0.301 220 H C 1.799 177.120 175.328 -0.012 0.000 1.019 220 H CA -0.013 56.032 56.048 -0.004 0.000 1.311 220 H CB 0.926 30.686 29.762 -0.003 0.000 1.475 220 H HN -0.032 nan 8.280 nan 0.000 0.572 221 E N 0.636 120.900 120.200 0.107 0.000 2.204 221 E HA -0.159 4.191 4.350 0.000 0.000 0.195 221 E C 1.892 178.491 176.600 -0.002 0.000 0.990 221 E CA 0.578 56.988 56.400 0.017 0.000 0.821 221 E CB 0.217 29.910 29.700 -0.012 0.000 0.750 221 E HN 0.252 nan 8.360 nan 0.000 0.477 222 L N 0.908 122.129 121.223 -0.003 0.000 1.950 222 L HA -0.202 4.138 4.340 0.000 0.000 0.210 222 L C 2.424 179.299 176.870 0.007 0.000 1.079 222 L CA 1.868 56.686 54.840 -0.036 0.000 0.754 222 L CB -0.756 41.250 42.059 -0.089 0.000 0.889 222 L HN 0.081 nan 8.230 nan 0.000 0.433 223 Q N -0.615 119.211 119.800 0.043 0.000 2.182 223 Q HA -0.345 3.995 4.340 0.000 0.000 0.213 223 Q C 1.998 178.049 176.000 0.084 0.000 1.000 223 Q CA 2.388 58.237 55.803 0.076 0.000 0.889 223 Q CB -0.354 28.441 28.738 0.095 0.000 0.932 223 Q HN 0.749 nan 8.270 nan 0.000 0.415 224 A N -0.193 122.671 122.820 0.074 0.000 1.834 224 A HA -0.179 4.141 4.320 0.000 0.000 0.216 224 A C 2.103 179.689 177.584 0.003 0.000 1.203 224 A CA 1.752 53.819 52.037 0.050 0.000 0.621 224 A CB -1.222 17.783 19.000 0.009 0.000 0.841 224 A HN 0.354 nan 8.150 nan 0.000 0.446 225 V N -0.554 119.339 119.914 -0.034 0.000 2.490 225 V HA -0.159 3.961 4.120 0.000 0.000 0.250 225 V C 2.383 178.458 176.094 -0.032 0.000 1.061 225 V CA 2.173 64.431 62.300 -0.071 0.000 1.064 225 V CB -0.352 31.424 31.823 -0.079 0.000 0.670 225 V HN 0.552 nan 8.190 nan 0.000 0.461 226 L N -0.707 120.525 121.223 0.015 0.000 2.044 226 L HA -0.048 4.292 4.340 0.000 0.000 0.205 226 L C 2.126 179.074 176.870 0.130 0.000 1.075 226 L CA 1.971 56.849 54.840 0.063 0.000 0.747 226 L CB -0.461 41.643 42.059 0.075 0.000 0.903 226 L HN 0.258 nan 8.230 nan 0.000 0.435 227 L N -0.676 120.639 121.223 0.153 0.000 2.201 227 L HA -0.150 4.190 4.340 0.000 0.000 0.212 227 L C 2.420 179.477 176.870 0.311 0.000 1.105 227 L CA 1.783 56.787 54.840 0.274 0.000 0.775 227 L CB -1.114 41.091 42.059 0.244 0.000 0.913 227 L HN 0.282 nan 8.230 nan 0.000 0.440 228 T N -1.962 112.629 114.554 0.062 0.000 2.708 228 T HA -0.212 4.138 4.350 0.000 0.000 0.266 228 T C 2.043 176.721 174.700 -0.037 0.000 1.037 228 T CA 1.705 63.679 62.100 -0.211 0.000 1.146 228 T CB -0.366 68.237 68.868 -0.441 0.000 0.865 228 T HN 0.400 nan 8.240 nan 0.000 0.435 229 C N 0.811 120.126 119.300 0.025 0.000 2.425 229 C HA 0.022 4.482 4.460 0.000 0.000 0.277 229 C C 2.597 177.701 174.990 0.191 0.000 1.280 229 C CA 0.272 59.336 59.018 0.077 0.000 1.744 229 C CB -1.243 26.535 27.740 0.063 0.000 1.989 229 C HN 0.462 nan 8.230 nan 0.000 0.491 230 L N -0.300 121.093 121.223 0.285 0.000 2.093 230 L HA -0.098 4.242 4.340 0.000 0.000 0.208 230 L C 2.247 179.383 176.870 0.442 0.000 1.085 230 L CA 1.759 56.867 54.840 0.448 0.000 0.755 230 L CB -1.102 41.280 42.059 0.538 0.000 0.904 230 L HN 0.459 nan 8.230 nan 0.000 0.435 231 Y N -0.228 120.100 120.300 0.046 0.000 2.128 231 Y HA -0.277 4.273 4.550 0.000 0.000 0.284 231 Y C 2.272 178.066 175.900 -0.176 0.000 1.154 231 Y CA 2.059 59.834 58.100 -0.541 0.000 1.149 231 Y CB -0.434 37.696 38.460 -0.549 0.000 0.976 231 Y HN 0.168 nan 8.280 nan 0.000 0.505 232 L N -0.703 120.511 121.223 -0.014 0.000 2.191 232 L HA -0.240 4.100 4.340 0.000 0.000 0.212 232 L C 2.376 179.321 176.870 0.126 0.000 1.103 232 L CA 1.494 56.343 54.840 0.015 0.000 0.769 232 L CB -0.490 41.626 42.059 0.096 0.000 0.908 232 L HN 0.182 nan 8.230 nan 0.000 0.438 233 S N -1.578 114.247 115.700 0.208 0.000 2.348 233 S HA -0.133 4.337 4.470 0.000 0.000 0.219 233 S C 1.858 176.450 174.600 -0.013 0.000 1.033 233 S CA 0.708 59.091 58.200 0.306 0.000 0.974 233 S CB -0.502 63.004 63.200 0.510 0.000 0.868 233 S HN 0.270 nan 8.310 nan 0.000 0.459 234 Y N 2.341 122.373 120.300 -0.445 0.000 2.151 234 Y HA -0.222 4.328 4.550 0.000 0.000 0.284 234 Y C 3.131 178.754 175.900 -0.461 0.000 1.166 234 Y CA 1.507 59.022 58.100 -0.975 0.000 1.163 234 Y CB -0.457 37.291 38.460 -1.186 0.000 0.974 234 Y HN 0.395 nan 8.280 nan 0.000 0.511 235 S N -1.202 114.384 115.700 -0.190 0.000 2.357 235 S HA -0.251 4.219 4.470 0.000 0.000 0.221 235 S C 1.952 176.571 174.600 0.031 0.000 1.031 235 S CA 1.010 59.151 58.200 -0.098 0.000 0.982 235 S CB -0.914 62.104 63.200 -0.303 0.000 0.853 235 S HN 0.528 nan 8.310 nan 0.000 0.458 236 Y N 0.443 120.701 120.300 -0.069 0.000 2.373 236 Y HA 0.219 4.769 4.550 0.000 0.000 0.293 236 Y C 2.008 177.831 175.900 -0.128 0.000 1.129 236 Y CA 1.441 59.507 58.100 -0.057 0.000 1.226 236 Y CB 0.177 38.644 38.460 0.012 0.000 1.000 236 Y HN 0.272 nan 8.280 nan 0.000 0.549 237 M N -1.158 118.421 119.600 -0.035 0.000 2.231 237 M HA 0.262 4.742 4.480 0.000 0.000 0.347 237 M C 0.980 177.336 176.300 0.092 0.000 0.901 237 M CA 0.355 55.602 55.300 -0.087 0.000 1.064 237 M CB -0.227 32.176 32.600 -0.329 0.000 1.861 237 M HN 0.096 nan 8.290 nan 0.000 0.638 238 G N 1.247 110.121 108.800 0.124 0.000 2.562 238 G HA2 -0.012 3.948 3.960 0.000 0.000 0.233 238 G HA3 -0.012 3.948 3.960 0.000 0.000 0.233 238 G C 0.576 175.658 174.900 0.304 0.000 1.266 238 G CA -0.002 45.265 45.100 0.278 0.000 0.852 238 G HN 0.314 nan 8.290 nan 0.000 0.581 239 N N -0.059 118.847 118.700 0.343 0.000 2.188 239 N HA -0.046 4.694 4.740 0.000 0.000 0.184 239 N C 1.015 176.602 175.510 0.129 0.000 1.018 239 N CA 0.781 53.947 53.050 0.193 0.000 0.858 239 N CB 0.104 38.702 38.487 0.185 0.000 0.989 239 N HN 0.557 nan 8.380 nan 0.000 0.426 240 E N 0.279 120.559 120.200 0.133 0.000 2.392 240 E HA 0.032 4.382 4.350 0.000 0.000 0.259 240 E C 1.478 177.993 176.600 -0.142 0.000 1.108 240 E CA -0.134 56.181 56.400 -0.141 0.000 0.916 240 E CB 0.786 30.165 29.700 -0.535 0.000 0.989 240 E HN 0.275 nan 8.360 nan 0.000 0.432 241 I N -1.664 118.819 120.570 -0.146 0.000 2.439 241 I HA -0.103 4.067 4.170 0.000 0.000 0.251 241 I C 0.747 176.801 176.117 -0.105 0.000 1.139 241 I CA 0.374 61.619 61.300 -0.091 0.000 1.438 241 I CB -0.071 37.891 38.000 -0.064 0.000 1.085 241 I HN 0.203 nan 8.210 nan 0.000 0.427 242 S N -1.487 114.083 115.700 -0.216 0.000 2.638 242 S HA 0.687 5.157 4.470 0.000 0.000 0.274 242 S C -1.240 173.124 174.600 -0.393 0.000 1.157 242 S CA -0.735 57.365 58.200 -0.167 0.000 0.826 242 S CB 1.667 64.832 63.200 -0.058 0.000 1.139 242 S HN 0.209 nan 8.310 nan 0.000 0.474 243 Y N 0.000 120.294 120.300 -0.011 0.000 2.524 243 Y HA 0.652 5.202 4.550 0.000 0.000 0.347 243 Y C -2.327 173.574 175.900 0.001 0.000 1.005 243 Y CA -1.622 56.475 58.100 -0.005 0.000 1.025 243 Y CB 1.079 39.515 38.460 -0.040 0.000 1.275 243 Y HN 0.556 nan 8.280 nan 0.000 0.460 244 P HA 0.193 nan 4.420 nan 0.000 0.306 244 P C -0.075 177.274 177.300 0.082 0.000 1.301 244 P CA -0.252 62.792 63.100 -0.094 0.000 0.744 244 P CB 0.916 32.254 31.700 -0.604 0.000 1.400 245 L N -1.435 119.756 121.223 -0.053 0.000 2.713 245 L HA 0.251 4.591 4.340 0.000 0.000 0.223 245 L C 2.079 178.865 176.870 -0.140 0.000 1.040 245 L CA 0.814 55.587 54.840 -0.113 0.000 0.894 245 L CB -0.690 41.258 42.059 -0.185 0.000 1.361 245 L HN 0.141 nan 8.230 nan 0.000 0.490 246 K N 0.460 120.745 120.400 -0.193 0.000 2.090 246 K HA -0.233 4.087 4.320 0.000 0.000 0.218 246 K C -0.756 175.727 176.600 -0.194 0.000 1.055 246 K CA 2.584 58.754 56.287 -0.195 0.000 0.941 246 K CB -1.143 31.238 32.500 -0.197 0.000 0.722 246 K HN 0.297 nan 8.250 nan 0.000 0.458 247 P HA -0.058 nan 4.420 nan 0.000 0.230 247 P C 0.549 177.570 177.300 -0.465 0.000 1.158 247 P CA 1.002 63.884 63.100 -0.364 0.000 0.769 247 P CB 0.044 31.439 31.700 -0.509 0.000 0.807 248 F N -1.455 118.373 119.950 -0.204 0.000 2.383 248 F HA 0.180 4.707 4.527 0.000 0.000 0.287 248 F C 1.137 176.846 175.800 -0.152 0.000 1.069 248 F CA -0.346 57.577 58.000 -0.128 0.000 1.402 248 F CB -0.749 38.205 39.000 -0.077 0.000 1.116 248 F HN -0.245 nan 8.300 nan 0.000 0.549 249 L N 0.760 121.817 121.223 -0.275 0.000 2.456 249 L HA 0.194 4.534 4.340 0.000 0.000 0.277 249 L C 0.282 177.083 176.870 -0.116 0.000 1.124 249 L CA 0.249 54.868 54.840 -0.368 0.000 0.880 249 L CB 0.579 42.259 42.059 -0.630 0.000 1.192 249 L HN 0.024 nan 8.230 nan 0.000 0.463 250 V N 3.449 123.364 119.914 0.001 0.000 3.219 250 V HA 0.132 4.252 4.120 0.000 0.000 0.240 250 V C 1.021 177.136 176.094 0.036 0.000 1.222 250 V CA 0.252 62.573 62.300 0.036 0.000 1.181 250 V CB -0.137 31.740 31.823 0.090 0.000 0.941 250 V HN 0.855 nan 8.190 nan 0.000 0.471 251 E N 1.143 121.345 120.200 0.004 0.000 2.422 251 E HA -0.022 4.328 4.350 0.000 0.000 0.260 251 E C 0.957 177.523 176.600 -0.056 0.000 1.108 251 E CA 0.609 56.965 56.400 -0.072 0.000 0.943 251 E CB 1.154 30.822 29.700 -0.054 0.000 0.961 251 E HN 0.404 nan 8.360 nan 0.000 0.443 252 S N 1.554 117.213 115.700 -0.069 0.000 2.458 252 S HA 0.002 4.472 4.470 0.000 0.000 0.223 252 S C 0.797 175.383 174.600 -0.023 0.000 1.019 252 S CA -0.167 58.010 58.200 -0.038 0.000 0.937 252 S CB -0.059 63.124 63.200 -0.028 0.000 0.788 252 S HN 0.484 nan 8.310 nan 0.000 0.511 253 C N 4.217 123.505 119.300 -0.020 0.000 2.183 253 C HA 0.413 4.873 4.460 0.000 0.000 0.409 253 C C 1.874 176.884 174.990 0.034 0.000 1.022 253 C CA -1.211 57.812 59.018 0.008 0.000 1.367 253 C CB -1.387 26.356 27.740 0.005 0.000 1.650 253 C HN 0.580 nan 8.230 nan 0.000 0.499 254 K N 2.093 122.517 120.400 0.039 0.000 2.127 254 K HA -0.289 4.032 4.320 0.000 0.000 0.212 254 K C 1.752 178.476 176.600 0.206 0.000 1.050 254 K CA 2.080 58.413 56.287 0.076 0.000 0.929 254 K CB -0.015 32.557 32.500 0.121 0.000 0.715 254 K HN 0.722 nan 8.250 nan 0.000 0.457 255 E N -0.694 119.632 120.200 0.211 0.000 2.160 255 E HA -0.190 4.160 4.350 0.000 0.000 0.195 255 E C 1.762 178.493 176.600 0.219 0.000 0.991 255 E CA 1.209 57.764 56.400 0.259 0.000 0.810 255 E CB -0.087 29.697 29.700 0.140 0.000 0.742 255 E HN 0.518 nan 8.360 nan 0.000 0.466 256 A N -0.023 122.866 122.820 0.114 0.000 1.970 256 A HA -0.109 4.211 4.320 0.000 0.000 0.216 256 A C 1.848 179.433 177.584 0.002 0.000 1.170 256 A CA 0.458 52.527 52.037 0.053 0.000 0.645 256 A CB -0.599 18.407 19.000 0.011 0.000 0.816 256 A HN 0.390 nan 8.150 nan 0.000 0.447 257 F N -0.595 119.221 119.950 -0.223 0.000 2.154 257 F HA -0.261 4.266 4.527 0.000 0.000 0.301 257 F C 1.830 177.350 175.800 -0.467 0.000 1.087 257 F CA 2.085 59.808 58.000 -0.461 0.000 1.274 257 F CB -0.218 38.308 39.000 -0.790 0.000 1.009 257 F HN 0.457 nan 8.300 nan 0.000 0.485 258 W N 0.766 122.147 121.300 0.135 0.000 2.480 258 W HA -0.072 4.588 4.660 0.000 0.000 0.299 258 W C 2.606 179.134 176.519 0.015 0.000 1.187 258 W CA 0.827 58.224 57.345 0.086 0.000 1.347 258 W CB -0.924 28.594 29.460 0.096 0.000 1.121 258 W HN 0.081 nan 8.180 nan 0.000 0.533 259 D N 0.893 121.418 120.400 0.208 0.000 2.263 259 D HA -0.203 4.438 4.640 0.000 0.000 0.208 259 D C 1.949 178.267 176.300 0.030 0.000 0.971 259 D CA 0.990 55.054 54.000 0.107 0.000 0.867 259 D CB -0.495 40.352 40.800 0.079 0.000 0.929 259 D HN 0.213 nan 8.370 nan 0.000 0.492 260 R N 0.208 120.685 120.500 -0.038 0.000 2.100 260 R HA -0.004 4.336 4.340 0.000 0.000 0.220 260 R C 2.257 178.484 176.300 -0.121 0.000 1.091 260 R CA 0.712 56.747 56.100 -0.107 0.000 0.986 260 R CB -0.407 29.782 30.300 -0.185 0.000 0.888 260 R HN 0.186 nan 8.270 nan 0.000 0.444 261 C N 0.836 120.053 119.300 -0.138 0.000 2.413 261 C HA -0.069 4.391 4.460 0.000 0.000 0.277 261 C C 2.653 177.663 174.990 0.032 0.000 1.265 261 C CA 0.548 59.532 59.018 -0.056 0.000 1.752 261 C CB -0.925 26.848 27.740 0.055 0.000 1.998 261 C HN 0.468 nan 8.230 nan 0.000 0.489 262 L N 0.715 121.974 121.223 0.059 0.000 2.027 262 L HA -0.109 4.231 4.340 0.000 0.000 0.206 262 L C 2.666 179.552 176.870 0.027 0.000 1.074 262 L CA 1.745 56.624 54.840 0.065 0.000 0.745 262 L CB -1.027 41.079 42.059 0.078 0.000 0.898 262 L HN 0.382 nan 8.230 nan 0.000 0.433 263 S N 0.270 115.972 115.700 0.004 0.000 2.365 263 S HA -0.201 4.269 4.470 0.000 0.000 0.221 263 S C 2.026 176.612 174.600 -0.023 0.000 1.037 263 S CA 1.546 59.738 58.200 -0.013 0.000 1.060 263 S CB -0.942 62.241 63.200 -0.028 0.000 0.974 263 S HN 0.187 nan 8.310 nan 0.000 0.427 264 V N 2.550 122.441 119.914 -0.038 0.000 2.277 264 V HA -0.270 3.850 4.120 0.000 0.000 0.253 264 V C 2.207 178.284 176.094 -0.029 0.000 1.067 264 V CA 2.028 64.301 62.300 -0.045 0.000 1.047 264 V CB -0.945 30.845 31.823 -0.054 0.000 0.649 264 V HN 0.445 nan 8.190 nan 0.000 0.447 265 I N 0.333 120.902 120.570 -0.002 0.000 2.252 265 I HA -0.194 3.976 4.170 0.000 0.000 0.245 265 I C 2.375 178.496 176.117 0.006 0.000 1.102 265 I CA 1.411 62.720 61.300 0.015 0.000 1.385 265 I CB -0.505 37.528 38.000 0.054 0.000 1.064 265 I HN 0.418 nan 8.210 nan 0.000 0.414 266 N N 0.874 119.577 118.700 0.005 0.000 2.223 266 N HA -0.127 4.613 4.740 0.000 0.000 0.185 266 N C 1.834 177.337 175.510 -0.012 0.000 1.016 266 N CA 1.370 54.421 53.050 0.002 0.000 0.863 266 N CB -0.152 38.336 38.487 0.002 0.000 0.983 266 N HN 0.368 nan 8.380 nan 0.000 0.429 267 L N -0.501 120.708 121.223 -0.024 0.000 2.408 267 L HA 0.193 4.533 4.340 0.000 0.000 0.215 267 L C 1.744 178.585 176.870 -0.048 0.000 1.081 267 L CA 0.359 55.178 54.840 -0.036 0.000 0.840 267 L CB 0.028 42.062 42.059 -0.041 0.000 1.002 267 L HN -0.003 nan 8.230 nan 0.000 0.468 268 M N -1.260 118.305 119.600 -0.057 0.000 2.461 268 M HA 0.104 4.584 4.480 0.000 0.000 0.255 268 M C 2.332 178.578 176.300 -0.089 0.000 1.137 268 M CA 0.489 55.737 55.300 -0.087 0.000 1.086 268 M CB -0.473 32.058 32.600 -0.115 0.000 1.356 268 M HN 0.207 nan 8.290 nan 0.000 0.487 269 S N 1.851 117.518 115.700 -0.054 0.000 2.427 269 S HA -0.269 4.202 4.470 0.000 0.000 0.261 269 S C 2.032 176.614 174.600 -0.030 0.000 1.091 269 S CA 3.303 61.486 58.200 -0.029 0.000 1.251 269 S CB -0.476 62.729 63.200 0.008 0.000 1.160 269 S HN 0.607 nan 8.310 nan 0.000 0.436 270 S N 0.971 116.657 115.700 -0.023 0.000 2.406 270 S HA 0.041 4.511 4.470 0.000 0.000 0.228 270 S C 1.747 176.328 174.600 -0.032 0.000 1.020 270 S CA 1.071 59.261 58.200 -0.016 0.000 0.965 270 S CB -0.458 62.724 63.200 -0.030 0.000 0.798 270 S HN 0.666 nan 8.310 nan 0.000 0.488 271 K N 1.237 121.606 120.400 -0.053 0.000 2.148 271 K HA 0.151 4.471 4.320 0.000 0.000 0.204 271 K C 2.081 178.700 176.600 0.033 0.000 1.050 271 K CA 1.347 57.621 56.287 -0.022 0.000 0.942 271 K CB -0.372 32.115 32.500 -0.021 0.000 0.724 271 K HN 0.412 nan 8.250 nan 0.000 0.446 272 M N -0.109 119.445 119.600 -0.078 0.000 2.254 272 M HA -0.070 4.410 4.480 0.000 0.000 0.265 272 M C 1.995 178.376 176.300 0.135 0.000 1.066 272 M CA 1.009 56.250 55.300 -0.098 0.000 1.123 272 M CB -0.135 32.110 32.600 -0.592 0.000 1.388 272 M HN 0.095 nan 8.290 nan 0.000 0.425 273 L N 0.962 122.281 121.223 0.158 0.000 2.068 273 L HA -0.156 4.184 4.340 0.000 0.000 0.204 273 L C 2.646 179.646 176.870 0.217 0.000 1.076 273 L CA 1.753 56.761 54.840 0.280 0.000 0.753 273 L CB -0.815 41.380 42.059 0.226 0.000 0.910 273 L HN 0.432 nan 8.230 nan 0.000 0.439 274 Q N -0.505 119.379 119.800 0.140 0.000 2.084 274 Q HA -0.253 4.087 4.340 0.000 0.000 0.202 274 Q C 2.302 178.480 176.000 0.297 0.000 0.978 274 Q CA 2.219 58.086 55.803 0.107 0.000 0.844 274 Q CB -0.872 27.802 28.738 -0.106 0.000 0.898 274 Q HN 0.612 nan 8.270 nan 0.000 0.426 275 I N 1.212 122.066 120.570 0.474 0.000 2.423 275 I HA -0.266 3.904 4.170 0.000 0.000 0.254 275 I C 1.598 177.958 176.117 0.405 0.000 1.151 275 I CA 1.149 62.807 61.300 0.598 0.000 1.421 275 I CB -0.176 38.135 38.000 0.518 0.000 1.079 275 I HN 0.406 nan 8.210 nan 0.000 0.431 276 N N 0.554 119.447 118.700 0.321 0.000 2.290 276 N HA -0.010 4.730 4.740 0.000 0.000 0.179 276 N C 1.703 177.296 175.510 0.139 0.000 1.016 276 N CA 1.205 54.371 53.050 0.192 0.000 0.871 276 N CB 0.130 38.740 38.487 0.205 0.000 0.987 276 N HN 0.317 nan 8.380 nan 0.000 0.431 277 A N -0.221 122.695 122.820 0.161 0.000 2.169 277 A HA -0.010 4.310 4.320 0.000 0.000 0.212 277 A C 0.388 178.046 177.584 0.124 0.000 1.153 277 A CA 0.588 52.694 52.037 0.114 0.000 0.756 277 A CB 0.257 19.313 19.000 0.093 0.000 0.813 277 A HN 0.039 nan 8.150 nan 0.000 0.471 278 D N -1.227 119.288 120.400 0.191 0.000 2.420 278 D HA 0.355 4.996 4.640 0.000 0.000 0.255 278 D C -2.305 174.186 176.300 0.318 0.000 1.185 278 D CA -1.879 52.259 54.000 0.230 0.000 0.904 278 D CB 1.508 42.451 40.800 0.238 0.000 1.102 278 D HN -0.091 nan 8.370 nan 0.000 0.534 279 P HA -0.137 nan 4.420 nan 0.000 0.218 279 P C 0.740 178.264 177.300 0.373 0.000 1.146 279 P CA 1.129 64.411 63.100 0.303 0.000 0.813 279 P CB 0.372 32.220 31.700 0.247 0.000 0.778 280 H N -2.770 116.424 119.070 0.207 0.000 2.333 280 H HA -0.099 4.457 4.556 0.000 0.000 0.302 280 H C 1.871 177.334 175.328 0.225 0.000 1.075 280 H CA 1.179 57.339 56.048 0.188 0.000 1.348 280 H CB -1.274 28.576 29.762 0.146 0.000 1.393 280 H HN 0.132 nan 8.280 nan 0.000 0.509 281 Y N 0.307 120.763 120.300 0.260 0.000 2.224 281 Y HA -0.244 4.306 4.550 0.000 0.000 0.289 281 Y C 2.202 178.226 175.900 0.206 0.000 1.146 281 Y CA 1.092 59.304 58.100 0.188 0.000 1.182 281 Y CB -0.697 37.857 38.460 0.157 0.000 0.983 281 Y HN 0.159 nan 8.280 nan 0.000 0.524 282 F N 1.125 121.101 119.950 0.045 0.000 2.046 282 F HA -0.275 4.252 4.527 0.000 0.000 0.297 282 F C 2.569 178.373 175.800 0.008 0.000 1.123 282 F CA 2.932 60.916 58.000 -0.026 0.000 1.199 282 F CB -1.030 38.006 39.000 0.060 0.000 0.972 282 F HN 0.147 nan 8.300 nan 0.000 0.474 283 T N -1.516 113.076 114.554 0.064 0.000 2.746 283 T HA -0.266 4.084 4.350 0.000 0.000 0.267 283 T C 1.787 176.474 174.700 -0.023 0.000 1.039 283 T CA 1.339 63.458 62.100 0.031 0.000 1.142 283 T CB -0.816 68.111 68.868 0.098 0.000 0.866 283 T HN 0.354 nan 8.240 nan 0.000 0.444 284 Q N 1.094 120.882 119.800 -0.019 0.000 2.133 284 Q HA -0.117 4.223 4.340 0.000 0.000 0.208 284 Q C 2.184 178.113 176.000 -0.120 0.000 0.991 284 Q CA 1.907 57.688 55.803 -0.037 0.000 0.867 284 Q CB -0.721 28.048 28.738 0.051 0.000 0.911 284 Q HN 0.519 nan 8.270 nan 0.000 0.417 285 V N -0.031 119.738 119.914 -0.241 0.000 2.788 285 V HA -0.095 4.025 4.120 0.000 0.000 0.251 285 V C 1.752 177.743 176.094 -0.173 0.000 1.068 285 V CA 1.186 63.357 62.300 -0.215 0.000 1.090 285 V CB -0.660 30.955 31.823 -0.347 0.000 0.710 285 V HN 0.424 nan 8.190 nan 0.000 0.467 286 F N 1.264 120.940 119.950 -0.456 0.000 2.641 286 F HA 0.070 4.597 4.527 0.000 0.000 0.298 286 F C 1.243 176.888 175.800 -0.259 0.000 1.146 286 F CA 0.477 58.220 58.000 -0.428 0.000 1.464 286 F CB 0.006 38.673 39.000 -0.555 0.000 1.101 286 F HN 0.043 nan 8.300 nan 0.000 0.585 287 S N 1.021 116.527 115.700 -0.323 0.000 2.426 287 S HA 0.225 4.695 4.470 0.000 0.000 0.236 287 S C 0.016 174.505 174.600 -0.185 0.000 1.368 287 S CA -0.565 57.447 58.200 -0.314 0.000 1.154 287 S CB 0.273 63.355 63.200 -0.198 0.000 1.037 287 S HN 0.262 nan 8.310 nan 0.000 0.481 288 D N 1.079 121.354 120.400 -0.207 0.000 2.415 288 D HA 0.153 4.793 4.640 0.000 0.000 0.269 288 D C -0.221 176.031 176.300 -0.081 0.000 1.099 288 D CA 0.115 54.070 54.000 -0.077 0.000 0.865 288 D CB 0.655 41.526 40.800 0.119 0.000 1.359 288 D HN 0.393 nan 8.370 nan 0.000 0.506 289 L N 1.198 122.317 121.223 -0.173 0.000 2.457 289 L HA 0.355 4.695 4.340 0.000 0.000 0.252 289 L C 0.283 177.054 176.870 -0.164 0.000 1.132 289 L CA 0.041 54.809 54.840 -0.120 0.000 0.938 289 L CB 0.849 42.857 42.059 -0.085 0.000 1.246 289 L HN -0.266 nan 8.230 nan 0.000 0.476 290 K N 1.455 121.764 120.400 -0.153 0.000 2.572 290 K HA 0.303 4.623 4.320 0.000 0.000 0.234 290 K C 0.776 177.306 176.600 -0.117 0.000 1.374 290 K CA -0.076 56.113 56.287 -0.164 0.000 0.771 290 K CB 0.603 32.975 32.500 -0.214 0.000 1.738 290 K HN 0.512 nan 8.250 nan 0.000 0.388 291 N N 1.350 119.991 118.700 -0.097 0.000 2.395 291 N HA -0.085 4.655 4.740 0.000 0.000 0.175 291 N C -0.106 175.367 175.510 -0.062 0.000 1.029 291 N CA 0.375 53.380 53.050 -0.074 0.000 0.897 291 N CB 0.227 38.678 38.487 -0.060 0.000 0.991 291 N HN 0.178 nan 8.380 nan 0.000 0.441 292 E N 1.633 121.804 120.200 -0.047 0.000 2.606 292 E HA -0.023 4.327 4.350 0.000 0.000 0.248 292 E C 0.387 176.965 176.600 -0.037 0.000 1.005 292 E CA -0.001 56.388 56.400 -0.020 0.000 0.946 292 E CB 0.274 29.980 29.700 0.010 0.000 0.928 292 E HN 0.297 nan 8.360 nan 0.000 0.494 293 S N 2.570 118.242 115.700 -0.047 0.000 4.340 293 S HA 0.776 5.246 4.470 0.000 0.000 0.177 293 S C 0.388 174.928 174.600 -0.100 0.000 1.243 293 S CA -0.070 58.047 58.200 -0.138 0.000 1.127 293 S CB 0.531 63.632 63.200 -0.166 0.000 2.035 293 S HN 0.825 nan 8.310 nan 0.000 0.741 294 G N 0.000 108.748 108.800 -0.087 0.000 5.446 294 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 294 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 294 G CA 0.000 nan 45.100 nan 0.000 0.502 294 G HN 0.000 nan 8.290 nan 0.000 0.925