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 3iif_1_C DATA FIRST_RESID 181 DATA SEQUENCE DGFTVLSTKS LFLGQKLQVV QADIASIDSD AVVHPTNTDF YIGGEVGNTL DATA SEQUENCE EKKGGKEFVE AVLELRKKNG PLEVAGAAVS AGHGLPAKFV IHCNSPVWGA DATA SEQUENCE DKCEELLEKT VKNCLALADD KKLKSIAFPS IGSGRNGFPK QTAAQLILKA DATA SEQUENCE ISSYFVSTMS SSIKTVYFVL FDSESIGIYV QE 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 181 D HA 0.000 nan 4.640 nan 0.000 0.175 181 D C 0.000 176.344 176.300 0.074 0.000 2.045 181 D CA 0.000 54.038 54.000 0.064 0.000 0.868 181 D CB 0.000 40.818 40.800 0.030 0.000 0.688 182 G N -0.662 108.196 108.800 0.097 0.000 2.531 182 G HA2 0.709 4.656 3.960 -0.022 0.000 0.313 182 G HA3 0.709 4.656 3.960 -0.022 0.000 0.313 182 G C -0.615 174.396 174.900 0.185 0.000 1.238 182 G CA -0.819 44.345 45.100 0.107 0.000 0.994 182 G HN 0.744 nan 8.290 nan 0.000 0.493 183 F N 0.132 120.078 119.950 -0.006 0.000 2.787 183 F HA 0.467 4.981 4.527 -0.022 0.000 0.340 183 F C -0.549 175.251 175.800 0.000 0.000 1.232 183 F CA -0.460 57.532 58.000 -0.013 0.000 1.051 183 F CB 1.854 40.837 39.000 -0.029 0.000 1.330 183 F HN 0.449 nan 8.300 nan 0.000 0.522 184 T N 5.349 119.710 114.554 -0.322 0.000 2.824 184 T HA 0.462 4.798 4.350 -0.022 0.000 0.282 184 T C -0.845 173.647 174.700 -0.348 0.000 0.993 184 T CA -0.596 61.380 62.100 -0.206 0.000 0.967 184 T CB 1.879 70.680 68.868 -0.111 0.000 0.960 184 T HN 0.257 nan 8.240 nan 0.000 0.441 185 V N 5.114 124.919 119.914 -0.181 0.000 2.439 185 V HA 0.103 4.210 4.120 -0.022 0.000 0.271 185 V C 0.578 176.644 176.094 -0.047 0.000 1.040 185 V CA -0.225 62.006 62.300 -0.115 0.000 1.002 185 V CB 0.665 32.500 31.823 0.019 0.000 1.000 185 V HN 0.718 nan 8.190 nan 0.000 0.477 186 L N 3.815 125.012 121.223 -0.043 0.000 2.253 186 L HA 0.315 4.642 4.340 -0.022 0.000 0.205 186 L C 1.012 177.958 176.870 0.126 0.000 1.078 186 L CA 1.172 56.037 54.840 0.041 0.000 0.805 186 L CB -0.048 42.031 42.059 0.033 0.000 0.963 186 L HN 0.709 nan 8.230 nan 0.000 0.459 187 S N -2.161 113.605 115.700 0.110 0.000 2.547 187 S HA 0.685 5.141 4.470 -0.022 0.000 0.270 187 S C -0.962 173.697 174.600 0.098 0.000 1.150 187 S CA -0.482 57.812 58.200 0.156 0.000 0.850 187 S CB 1.781 65.179 63.200 0.329 0.000 1.118 187 S HN 0.093 nan 8.310 nan 0.000 0.461 188 T N 2.823 117.430 114.554 0.088 0.000 2.912 188 T HA 0.641 4.977 4.350 -0.022 0.000 0.299 188 T C -1.302 173.429 174.700 0.052 0.000 1.052 188 T CA -0.796 61.339 62.100 0.057 0.000 0.996 188 T CB 1.751 70.644 68.868 0.043 0.000 1.070 188 T HN 0.503 nan 8.240 nan 0.000 0.465 189 K N 1.596 122.014 120.400 0.031 0.000 2.525 189 K HA 0.528 4.835 4.320 -0.022 0.000 0.254 189 K C -0.759 175.836 176.600 -0.008 0.000 0.934 189 K CA -0.617 55.684 56.287 0.024 0.000 0.802 189 K CB 1.900 34.426 32.500 0.043 0.000 1.295 189 K HN 0.768 nan 8.250 nan 0.000 0.433 190 S N 4.440 120.133 115.700 -0.011 0.000 2.525 190 S HA 0.399 4.855 4.470 -0.022 0.000 0.278 190 S C 0.353 174.938 174.600 -0.026 0.000 1.234 190 S CA -0.784 57.394 58.200 -0.035 0.000 1.058 190 S CB 0.597 63.777 63.200 -0.032 0.000 0.983 190 S HN 0.522 nan 8.310 nan 0.000 0.495 191 L N 2.249 123.431 121.223 -0.068 0.000 2.855 191 L HA 0.429 4.756 4.340 -0.022 0.000 0.204 191 L C 1.662 178.574 176.870 0.070 0.000 1.206 191 L CA -0.642 54.184 54.840 -0.022 0.000 0.942 191 L CB -0.062 41.876 42.059 -0.202 0.000 1.832 191 L HN 0.837 nan 8.230 nan 0.000 0.522 192 F N -0.225 119.728 119.950 0.005 0.000 2.102 192 F HA -0.165 4.351 4.527 -0.019 0.000 0.298 192 F C 1.686 177.493 175.800 0.012 0.000 1.105 192 F CA 1.291 59.312 58.000 0.035 0.000 1.239 192 F CB 0.293 39.346 39.000 0.089 0.000 0.991 192 F HN 0.103 nan 8.300 nan 0.000 0.474 193 L N 0.291 121.477 121.223 -0.061 0.000 2.741 193 L HA 0.341 4.667 4.340 -0.022 0.000 0.237 193 L C 1.492 178.293 176.870 -0.114 0.000 1.178 193 L CA 1.037 55.782 54.840 -0.158 0.000 0.973 193 L CB -0.755 41.282 42.059 -0.037 0.000 1.255 193 L HN 0.488 nan 8.230 nan 0.000 0.498 194 G N -0.459 108.276 108.800 -0.109 0.000 2.176 194 G HA2 -0.220 3.726 3.960 -0.022 0.000 0.232 194 G HA3 -0.220 3.726 3.960 -0.022 0.000 0.232 194 G C 0.438 175.272 174.900 -0.109 0.000 0.986 194 G CA 0.225 45.267 45.100 -0.096 0.000 0.643 194 G HN 0.452 nan 8.290 nan 0.000 0.522 195 Q N 0.653 120.355 119.800 -0.164 0.000 2.454 195 Q HA 0.437 4.764 4.340 -0.022 0.000 0.247 195 Q C -0.413 175.455 176.000 -0.219 0.000 1.028 195 Q CA 0.102 55.776 55.803 -0.215 0.000 0.910 195 Q CB 1.023 29.558 28.738 -0.338 0.000 1.276 195 Q HN 0.255 nan 8.270 nan 0.000 0.489 196 K N 1.806 122.094 120.400 -0.186 0.000 2.213 196 K HA 0.348 4.654 4.320 -0.022 0.000 0.270 196 K C -0.698 175.806 176.600 -0.159 0.000 1.002 196 K CA -0.952 55.249 56.287 -0.143 0.000 0.868 196 K CB 1.082 33.517 32.500 -0.109 0.000 1.093 196 K HN 0.512 nan 8.250 nan 0.000 0.454 197 L N 4.070 125.232 121.223 -0.102 0.000 2.262 197 L HA 0.210 4.536 4.340 -0.022 0.000 0.288 197 L C -0.623 176.238 176.870 -0.016 0.000 1.035 197 L CA 0.125 54.934 54.840 -0.052 0.000 0.820 197 L CB 0.881 42.934 42.059 -0.011 0.000 1.204 197 L HN 0.455 nan 8.230 nan 0.000 0.424 198 Q N 4.626 124.412 119.800 -0.023 0.000 2.325 198 Q HA 0.473 4.800 4.340 -0.022 0.000 0.262 198 Q C -0.980 175.079 176.000 0.097 0.000 0.968 198 Q CA -0.879 54.950 55.803 0.044 0.000 0.877 198 Q CB 2.474 31.253 28.738 0.067 0.000 1.253 198 Q HN 0.482 nan 8.270 nan 0.000 0.448 199 V N 3.749 123.689 119.914 0.042 0.000 2.432 199 V HA 0.310 4.416 4.120 -0.022 0.000 0.271 199 V C 0.195 176.214 176.094 -0.126 0.000 1.046 199 V CA -0.505 61.756 62.300 -0.065 0.000 0.945 199 V CB 0.777 32.410 31.823 -0.317 0.000 0.992 199 V HN 0.582 nan 8.190 nan 0.000 0.471 200 V N 2.608 122.418 119.914 -0.172 0.000 2.914 200 V HA 0.636 4.742 4.120 -0.022 0.000 0.314 200 V C -0.616 175.300 176.094 -0.297 0.000 1.084 200 V CA -0.860 61.261 62.300 -0.299 0.000 0.963 200 V CB 1.928 33.470 31.823 -0.469 0.000 1.025 200 V HN 0.834 nan 8.190 nan 0.000 0.432 201 Q N 2.044 121.660 119.800 -0.306 0.000 2.331 201 Q HA 0.770 5.096 4.340 -0.022 0.000 0.257 201 Q C -0.497 175.407 176.000 -0.159 0.000 0.957 201 Q CA 0.026 55.716 55.803 -0.189 0.000 0.923 201 Q CB 1.318 29.972 28.738 -0.139 0.000 1.212 201 Q HN 1.506 nan 8.270 nan 0.000 0.443 202 A N 3.453 126.261 122.820 -0.021 0.000 2.583 202 A HA 0.245 4.551 4.320 -0.022 0.000 0.292 202 A C -1.830 175.842 177.584 0.148 0.000 1.045 202 A CA -0.841 51.241 52.037 0.075 0.000 0.672 202 A CB 1.246 20.276 19.000 0.049 0.000 1.283 202 A HN 0.733 nan 8.150 nan 0.000 0.419 203 D N 1.049 121.489 120.400 0.067 0.000 2.339 203 D HA 0.192 4.819 4.640 -0.022 0.000 0.256 203 D C 1.050 177.219 176.300 -0.219 0.000 1.214 203 D CA -0.072 53.740 54.000 -0.313 0.000 0.877 203 D CB 0.703 41.302 40.800 -0.334 0.000 1.111 203 D HN 0.481 nan 8.370 nan 0.000 0.478 204 I N 3.824 124.246 120.570 -0.246 0.000 2.423 204 I HA -0.294 3.863 4.170 -0.022 0.000 0.254 204 I C 1.918 177.921 176.117 -0.190 0.000 1.151 204 I CA 1.276 62.470 61.300 -0.177 0.000 1.421 204 I CB 0.191 38.100 38.000 -0.151 0.000 1.079 204 I HN 0.544 nan 8.210 nan 0.000 0.431 205 A N 0.016 122.695 122.820 -0.235 0.000 1.972 205 A HA -0.237 4.069 4.320 -0.022 0.000 0.219 205 A C 2.394 179.866 177.584 -0.187 0.000 1.169 205 A CA 1.920 53.816 52.037 -0.234 0.000 0.635 205 A CB -0.873 17.971 19.000 -0.259 0.000 0.810 205 A HN 0.613 nan 8.150 nan 0.000 0.446 206 S N -0.872 114.734 115.700 -0.157 0.000 2.522 206 S HA 0.137 4.593 4.470 -0.022 0.000 0.227 206 S C 0.663 175.188 174.600 -0.125 0.000 0.986 206 S CA -0.107 58.023 58.200 -0.118 0.000 0.929 206 S CB -0.364 62.793 63.200 -0.071 0.000 0.769 206 S HN 0.289 nan 8.310 nan 0.000 0.529 207 I N 3.200 123.685 120.570 -0.142 0.000 2.416 207 I HA 0.189 4.345 4.170 -0.022 0.000 0.288 207 I C 0.477 176.488 176.117 -0.176 0.000 1.051 207 I CA -0.034 61.159 61.300 -0.179 0.000 1.375 207 I CB 0.932 38.806 38.000 -0.209 0.000 1.407 207 I HN 0.186 nan 8.210 nan 0.000 0.516 208 D N 4.560 124.845 120.400 -0.192 0.000 2.676 208 D HA 0.017 4.643 4.640 -0.022 0.000 0.239 208 D C 0.535 176.787 176.300 -0.080 0.000 1.213 208 D CA -0.092 53.827 54.000 -0.135 0.000 0.835 208 D CB 0.201 40.919 40.800 -0.137 0.000 1.009 208 D HN 0.526 nan 8.370 nan 0.000 0.479 209 S N -1.304 114.360 115.700 -0.059 0.000 2.652 209 S HA 0.213 4.670 4.470 -0.022 0.000 0.270 209 S C 0.994 175.618 174.600 0.039 0.000 1.243 209 S CA -0.782 57.450 58.200 0.053 0.000 0.999 209 S CB 1.505 64.788 63.200 0.140 0.000 0.973 209 S HN -0.068 nan 8.310 nan 0.000 0.544 210 D N 1.152 121.604 120.400 0.086 0.000 2.144 210 D HA 0.165 4.792 4.640 -0.022 0.000 0.199 210 D C 0.671 177.057 176.300 0.144 0.000 0.984 210 D CA 1.790 55.856 54.000 0.111 0.000 0.834 210 D CB -0.305 40.586 40.800 0.152 0.000 0.955 210 D HN 0.780 nan 8.370 nan 0.000 0.465 211 A N -0.360 122.518 122.820 0.096 0.000 2.435 211 A HA 0.622 4.929 4.320 -0.022 0.000 0.304 211 A C -0.967 176.596 177.584 -0.035 0.000 1.064 211 A CA -0.562 51.508 52.037 0.054 0.000 0.727 211 A CB 1.990 21.011 19.000 0.034 0.000 1.284 211 A HN -0.081 nan 8.150 nan 0.000 0.415 212 V N 1.526 121.396 119.914 -0.074 0.000 2.680 212 V HA 0.462 4.569 4.120 -0.022 0.000 0.309 212 V C -0.317 175.682 176.094 -0.158 0.000 1.052 212 V CA -0.571 61.654 62.300 -0.124 0.000 0.908 212 V CB 1.996 33.747 31.823 -0.120 0.000 1.001 212 V HN 0.705 nan 8.190 nan 0.000 0.431 213 V N 3.896 123.688 119.914 -0.203 0.000 2.432 213 V HA 0.289 4.396 4.120 -0.022 0.000 0.275 213 V C 0.070 176.157 176.094 -0.011 0.000 1.043 213 V CA -0.435 61.765 62.300 -0.166 0.000 0.925 213 V CB 0.982 32.625 31.823 -0.299 0.000 0.985 213 V HN 0.903 nan 8.190 nan 0.000 0.466 214 H N 6.891 125.900 119.070 -0.101 0.000 2.661 214 H HA 0.368 4.911 4.556 -0.021 0.000 0.290 214 H C -2.621 172.740 175.328 0.054 0.000 1.082 214 H CA -2.472 53.566 56.048 -0.015 0.000 1.234 214 H CB 1.930 31.699 29.762 0.011 0.000 1.387 214 H HN 0.433 nan 8.280 nan 0.000 0.476 215 P HA 0.054 nan 4.420 nan 0.000 0.271 215 P C -0.213 176.872 177.300 -0.360 0.000 1.233 215 P CA 0.214 63.220 63.100 -0.156 0.000 0.764 215 P CB 1.527 33.212 31.700 -0.024 0.000 0.825 216 T N 1.880 116.235 114.554 -0.333 0.000 2.564 216 T HA 0.528 4.864 4.350 -0.022 0.000 0.265 216 T C -0.752 173.873 174.700 -0.125 0.000 0.908 216 T CA -0.373 61.559 62.100 -0.280 0.000 1.166 216 T CB 0.596 69.225 68.868 -0.399 0.000 1.497 216 T HN 0.467 nan 8.240 nan 0.000 0.484 217 N N -0.924 117.718 118.700 -0.096 0.000 3.283 217 N HA 0.321 5.047 4.740 -0.022 0.000 0.338 217 N C 0.867 176.273 175.510 -0.174 0.000 1.517 217 N CA 0.059 53.065 53.050 -0.073 0.000 0.733 217 N CB 0.140 38.643 38.487 0.027 0.000 1.797 217 N HN 0.453 nan 8.380 nan 0.000 0.637 218 T N -1.357 113.129 114.554 -0.112 0.000 2.833 218 T HA -0.100 4.237 4.350 -0.022 0.000 0.269 218 T C -0.055 174.571 174.700 -0.123 0.000 1.054 218 T CA 1.781 63.801 62.100 -0.134 0.000 1.135 218 T CB -0.755 68.081 68.868 -0.053 0.000 0.869 218 T HN 0.546 nan 8.240 nan 0.000 0.466 219 D N -0.618 119.772 120.400 -0.016 0.000 2.342 219 D HA 0.286 4.913 4.640 -0.022 0.000 0.221 219 D C -0.027 176.449 176.300 0.292 0.000 1.101 219 D CA -0.092 53.988 54.000 0.134 0.000 0.837 219 D CB -0.103 40.759 40.800 0.104 0.000 0.938 219 D HN 0.375 nan 8.370 nan 0.000 0.508 220 F N -0.609 119.368 119.950 0.045 0.000 3.074 220 F HA -0.287 4.228 4.527 -0.020 0.000 0.289 220 F C -0.114 175.750 175.800 0.108 0.000 0.863 220 F CA -0.165 57.846 58.000 0.018 0.000 1.121 220 F CB -2.405 36.540 39.000 -0.093 0.000 1.169 220 F HN 0.155 nan 8.300 nan 0.000 0.570 221 Y N 2.268 122.652 120.300 0.139 0.000 2.465 221 Y HA 0.466 5.002 4.550 -0.023 0.000 0.331 221 Y C 0.570 176.593 175.900 0.205 0.000 1.102 221 Y CA -1.015 57.166 58.100 0.135 0.000 1.358 221 Y CB 0.329 38.839 38.460 0.083 0.000 1.213 221 Y HN 0.145 nan 8.280 nan 0.000 0.525 222 I N 7.210 127.574 120.570 -0.343 0.000 2.241 222 I HA 0.229 4.385 4.170 -0.022 0.000 0.294 222 I C 0.934 176.681 176.117 -0.617 0.000 1.145 222 I CA 0.483 61.664 61.300 -0.198 0.000 1.261 222 I CB 0.038 38.008 38.000 -0.050 0.000 1.475 222 I HN 0.968 nan 8.210 nan 0.000 0.533 223 G N 3.415 111.868 108.800 -0.578 0.000 3.040 223 G HA2 0.208 4.155 3.960 -0.022 0.000 0.214 223 G HA3 0.208 4.155 3.960 -0.022 0.000 0.214 223 G C 0.625 175.515 174.900 -0.017 0.000 1.093 223 G CA 0.026 44.883 45.100 -0.405 0.000 0.931 223 G HN 0.602 nan 8.290 nan 0.000 0.632 224 G N 0.192 109.018 108.800 0.043 0.000 2.651 224 G HA2 0.357 4.303 3.960 -0.022 0.000 0.260 224 G HA3 0.357 4.303 3.960 -0.022 0.000 0.260 224 G C 0.688 175.628 174.900 0.066 0.000 1.216 224 G CA -0.080 45.069 45.100 0.083 0.000 0.913 224 G HN 0.214 nan 8.290 nan 0.000 0.535 225 E N -0.988 119.250 120.200 0.063 0.000 2.058 225 E HA -0.157 4.179 4.350 -0.022 0.000 0.194 225 E C 2.654 179.258 176.600 0.008 0.000 0.997 225 E CA 1.163 57.588 56.400 0.041 0.000 0.801 225 E CB -0.136 29.597 29.700 0.055 0.000 0.746 225 E HN 0.222 nan 8.360 nan 0.000 0.450 226 V N 0.830 120.760 119.914 0.027 0.000 2.323 226 V HA -0.154 3.952 4.120 -0.022 0.000 0.244 226 V C 2.406 178.506 176.094 0.010 0.000 1.041 226 V CA 1.867 64.165 62.300 -0.003 0.000 1.025 226 V CB -1.070 30.779 31.823 0.042 0.000 0.656 226 V HN 0.406 nan 8.190 nan 0.000 0.451 227 G N 0.274 109.165 108.800 0.151 0.000 2.513 227 G HA2 -0.364 3.582 3.960 -0.022 0.000 0.219 227 G HA3 -0.364 3.582 3.960 -0.022 0.000 0.219 227 G C 1.374 176.257 174.900 -0.029 0.000 1.160 227 G CA 1.553 46.697 45.100 0.074 0.000 0.767 227 G HN 0.634 nan 8.290 nan 0.000 0.571 228 N N -0.376 118.315 118.700 -0.015 0.000 2.244 228 N HA -0.067 4.659 4.740 -0.022 0.000 0.183 228 N C 2.189 177.655 175.510 -0.073 0.000 1.016 228 N CA 1.307 54.337 53.050 -0.033 0.000 0.866 228 N CB -0.064 38.416 38.487 -0.013 0.000 0.980 228 N HN 0.278 nan 8.380 nan 0.000 0.430 229 T N 1.128 115.613 114.554 -0.115 0.000 2.857 229 T HA 0.022 4.359 4.350 -0.022 0.000 0.266 229 T C 1.963 176.522 174.700 -0.235 0.000 1.048 229 T CA 0.563 62.558 62.100 -0.175 0.000 1.139 229 T CB -0.081 68.644 68.868 -0.239 0.000 0.874 229 T HN 0.145 nan 8.240 nan 0.000 0.455 230 L N 0.807 121.851 121.223 -0.299 0.000 2.056 230 L HA -0.051 4.276 4.340 -0.022 0.000 0.207 230 L C 2.836 179.358 176.870 -0.580 0.000 1.078 230 L CA 1.417 55.932 54.840 -0.542 0.000 0.749 230 L CB -0.474 41.144 42.059 -0.735 0.000 0.901 230 L HN 0.353 nan 8.230 nan 0.000 0.433 231 E N 0.651 120.712 120.200 -0.232 0.000 2.106 231 E HA -0.258 4.079 4.350 -0.022 0.000 0.192 231 E C 2.279 178.864 176.600 -0.026 0.000 0.984 231 E CA 0.942 57.362 56.400 0.035 0.000 0.806 231 E CB 0.076 29.850 29.700 0.123 0.000 0.750 231 E HN 0.203 nan 8.360 nan 0.000 0.458 232 K N 1.458 121.815 120.400 -0.072 0.000 2.057 232 K HA -0.219 4.087 4.320 -0.022 0.000 0.207 232 K C 2.069 178.619 176.600 -0.083 0.000 1.049 232 K CA 1.743 57.994 56.287 -0.060 0.000 0.931 232 K CB -0.160 32.303 32.500 -0.061 0.000 0.714 232 K HN -0.029 nan 8.250 nan 0.000 0.440 233 K N -0.098 120.216 120.400 -0.143 0.000 2.001 233 K HA -0.040 4.267 4.320 -0.022 0.000 0.208 233 K C 2.082 178.602 176.600 -0.134 0.000 1.048 233 K CA 1.908 58.105 56.287 -0.150 0.000 0.932 233 K CB -0.786 31.590 32.500 -0.206 0.000 0.715 233 K HN 0.270 nan 8.250 nan 0.000 0.437 234 G N -1.113 107.573 108.800 -0.190 0.000 2.551 234 G HA2 0.267 4.213 3.960 -0.022 0.000 0.216 234 G HA3 0.267 4.213 3.960 -0.022 0.000 0.216 234 G C 0.767 175.697 174.900 0.050 0.000 1.137 234 G CA 0.451 45.488 45.100 -0.105 0.000 0.798 234 G HN 0.719 nan 8.290 nan 0.000 0.536 235 G N 0.581 109.416 108.800 0.058 0.000 2.552 235 G HA2 -0.384 3.563 3.960 -0.022 0.000 0.265 235 G HA3 -0.384 3.563 3.960 -0.022 0.000 0.265 235 G C 1.087 176.060 174.900 0.122 0.000 1.234 235 G CA 0.723 45.868 45.100 0.076 0.000 0.944 235 G HN 0.502 nan 8.290 nan 0.000 0.568 236 K N 1.248 121.691 120.400 0.071 0.000 2.032 236 K HA -0.159 4.147 4.320 -0.022 0.000 0.209 236 K C 2.585 179.222 176.600 0.062 0.000 1.048 236 K CA 2.386 58.704 56.287 0.053 0.000 0.927 236 K CB -0.351 32.164 32.500 0.024 0.000 0.712 236 K HN 0.769 nan 8.250 nan 0.000 0.441 237 E N -0.553 119.694 120.200 0.078 0.000 2.274 237 E HA -0.171 4.166 4.350 -0.022 0.000 0.194 237 E C 1.951 178.660 176.600 0.181 0.000 0.996 237 E CA 0.623 57.072 56.400 0.082 0.000 0.840 237 E CB -0.425 29.285 29.700 0.017 0.000 0.772 237 E HN 0.354 nan 8.360 nan 0.000 0.491 238 F N 2.156 122.143 119.950 0.061 0.000 2.149 238 F HA -0.061 4.452 4.527 -0.023 0.000 0.294 238 F C 2.031 177.848 175.800 0.028 0.000 1.095 238 F CA 0.901 58.931 58.000 0.050 0.000 1.276 238 F CB -0.277 38.725 39.000 0.002 0.000 1.023 238 F HN -0.171 nan 8.300 nan 0.000 0.480 239 V N 0.665 120.501 119.914 -0.130 0.000 2.332 239 V HA -0.331 3.775 4.120 -0.022 0.000 0.248 239 V C 2.410 178.390 176.094 -0.190 0.000 1.055 239 V CA 2.391 64.566 62.300 -0.208 0.000 1.038 239 V CB -0.802 31.004 31.823 -0.027 0.000 0.651 239 V HN 0.437 nan 8.190 nan 0.000 0.450 240 E N -0.167 119.975 120.200 -0.096 0.000 2.106 240 E HA -0.158 4.179 4.350 -0.022 0.000 0.192 240 E C 2.244 178.790 176.600 -0.091 0.000 0.984 240 E CA 1.120 57.479 56.400 -0.069 0.000 0.806 240 E CB -0.230 29.456 29.700 -0.022 0.000 0.750 240 E HN 0.583 nan 8.360 nan 0.000 0.458 241 A N 0.202 122.974 122.820 -0.081 0.000 1.930 241 A HA -0.106 4.201 4.320 -0.022 0.000 0.217 241 A C 2.331 179.786 177.584 -0.215 0.000 1.175 241 A CA 1.120 53.111 52.037 -0.077 0.000 0.627 241 A CB -0.436 18.572 19.000 0.012 0.000 0.815 241 A HN 0.202 nan 8.150 nan 0.000 0.443 242 V N 0.200 119.898 119.914 -0.359 0.000 2.307 242 V HA -0.243 3.864 4.120 -0.022 0.000 0.245 242 V C 2.541 178.418 176.094 -0.362 0.000 1.045 242 V CA 1.870 63.908 62.300 -0.436 0.000 1.024 242 V CB -0.761 30.761 31.823 -0.500 0.000 0.651 242 V HN 0.571 nan 8.190 nan 0.000 0.449 243 L N -0.397 120.681 121.223 -0.242 0.000 2.083 243 L HA -0.203 4.123 4.340 -0.022 0.000 0.209 243 L C 2.588 179.350 176.870 -0.180 0.000 1.083 243 L CA 1.623 56.362 54.840 -0.169 0.000 0.752 243 L CB -0.645 41.355 42.059 -0.099 0.000 0.899 243 L HN 0.413 nan 8.230 nan 0.000 0.433 244 E N 0.039 120.138 120.200 -0.168 0.000 2.038 244 E HA -0.290 4.046 4.350 -0.022 0.000 0.195 244 E C 2.124 178.597 176.600 -0.211 0.000 1.000 244 E CA 1.377 57.691 56.400 -0.144 0.000 0.803 244 E CB -0.205 29.437 29.700 -0.096 0.000 0.750 244 E HN 0.230 nan 8.360 nan 0.000 0.448 245 L N 1.394 122.426 121.223 -0.319 0.000 2.042 245 L HA -0.204 4.123 4.340 -0.022 0.000 0.210 245 L C 2.395 178.881 176.870 -0.639 0.000 1.076 245 L CA 1.739 56.298 54.840 -0.469 0.000 0.749 245 L CB -0.353 41.331 42.059 -0.626 0.000 0.893 245 L HN -0.025 nan 8.230 nan 0.000 0.432 246 R N -0.538 119.539 120.500 -0.704 0.000 2.091 246 R HA -0.201 4.125 4.340 -0.022 0.000 0.238 246 R C 2.351 178.546 176.300 -0.174 0.000 1.136 246 R CA 1.778 57.595 56.100 -0.472 0.000 0.959 246 R CB -0.140 30.052 30.300 -0.180 0.000 0.856 246 R HN 0.355 nan 8.270 nan 0.000 0.437 247 K N 0.157 120.467 120.400 -0.149 0.000 2.057 247 K HA -0.150 4.157 4.320 -0.022 0.000 0.207 247 K C 2.191 178.749 176.600 -0.071 0.000 1.049 247 K CA 1.337 57.576 56.287 -0.080 0.000 0.931 247 K CB -0.030 32.428 32.500 -0.070 0.000 0.714 247 K HN 0.100 nan 8.250 nan 0.000 0.440 248 K N 0.745 121.083 120.400 -0.104 0.000 2.031 248 K HA -0.098 4.209 4.320 -0.022 0.000 0.205 248 K C 1.878 178.448 176.600 -0.051 0.000 1.049 248 K CA 0.957 57.199 56.287 -0.074 0.000 0.939 248 K CB -0.008 32.440 32.500 -0.087 0.000 0.717 248 K HN 0.120 nan 8.250 nan 0.000 0.438 249 N N 0.026 118.683 118.700 -0.072 0.000 2.250 249 N HA -0.078 4.648 4.740 -0.022 0.000 0.181 249 N C 0.590 176.141 175.510 0.068 0.000 1.017 249 N CA 1.211 54.269 53.050 0.014 0.000 0.866 249 N CB 0.332 38.856 38.487 0.062 0.000 0.985 249 N HN 0.318 nan 8.380 nan 0.000 0.429 250 G N 0.819 109.658 108.800 0.066 0.000 2.725 250 G HA2 -0.217 3.729 3.960 -0.022 0.000 0.220 250 G HA3 -0.217 3.729 3.960 -0.022 0.000 0.220 250 G C -2.673 172.337 174.900 0.183 0.000 1.357 250 G CA -0.523 44.632 45.100 0.093 0.000 0.866 250 G HN 0.237 nan 8.290 nan 0.000 0.548 251 P HA 0.304 nan 4.420 nan 0.000 0.265 251 P C -0.146 177.199 177.300 0.075 0.000 1.187 251 P CA -0.043 63.118 63.100 0.103 0.000 0.766 251 P CB 0.726 32.454 31.700 0.047 0.000 0.820 252 L N 3.762 124.961 121.223 -0.039 0.000 2.276 252 L HA 0.201 4.528 4.340 -0.022 0.000 0.286 252 L C 0.846 177.661 176.870 -0.090 0.000 1.061 252 L CA -0.392 54.374 54.840 -0.123 0.000 0.807 252 L CB 0.216 41.991 42.059 -0.473 0.000 1.177 252 L HN 0.355 nan 8.230 nan 0.000 0.429 253 E N 4.594 124.769 120.200 -0.041 0.000 2.392 253 E HA 0.099 4.436 4.350 -0.022 0.000 0.259 253 E C -0.525 176.053 176.600 -0.037 0.000 1.108 253 E CA -0.560 55.823 56.400 -0.027 0.000 0.916 253 E CB 0.592 30.288 29.700 -0.008 0.000 0.989 253 E HN 0.325 nan 8.360 nan 0.000 0.432 254 V N 1.373 121.274 119.914 -0.023 0.000 2.617 254 V HA 0.205 4.311 4.120 -0.022 0.000 0.304 254 V C 1.431 177.520 176.094 -0.009 0.000 1.040 254 V CA 1.131 63.422 62.300 -0.015 0.000 1.149 254 V CB -0.243 31.580 31.823 -0.000 0.000 0.914 254 V HN 1.001 nan 8.190 nan 0.000 0.487 255 A N 2.947 125.762 122.820 -0.009 0.000 3.383 255 A HA -0.134 4.172 4.320 -0.022 0.000 0.264 255 A C 1.089 178.671 177.584 -0.004 0.000 1.154 255 A CA 0.805 52.841 52.037 -0.002 0.000 1.179 255 A CB -2.012 16.992 19.000 0.007 0.000 1.133 255 A HN 1.867 nan 8.150 nan 0.000 0.933 256 G N -1.115 107.675 108.800 -0.016 0.000 2.503 256 G HA2 0.702 4.649 3.960 -0.022 0.000 0.257 256 G HA3 0.702 4.649 3.960 -0.022 0.000 0.257 256 G C -0.027 174.871 174.900 -0.004 0.000 1.214 256 G CA 0.504 45.599 45.100 -0.008 0.000 0.839 256 G HN 1.983 nan 8.290 nan 0.000 0.559 257 A N -0.107 122.729 122.820 0.026 0.000 2.401 257 A HA 0.966 5.273 4.320 -0.022 0.000 0.310 257 A C -0.104 177.542 177.584 0.103 0.000 1.075 257 A CA -0.060 52.010 52.037 0.054 0.000 0.746 257 A CB 1.847 20.872 19.000 0.041 0.000 1.277 257 A HN 2.093 nan 8.150 nan 0.000 0.425 258 A N 0.359 123.293 122.820 0.189 0.000 2.587 258 A HA 0.788 5.095 4.320 -0.022 0.000 0.293 258 A C -1.434 176.325 177.584 0.292 0.000 1.087 258 A CA -0.445 51.736 52.037 0.239 0.000 0.692 258 A CB 1.384 20.610 19.000 0.376 0.000 1.291 258 A HN 2.040 nan 8.150 nan 0.000 0.407 259 V N 1.167 121.199 119.914 0.197 0.000 2.680 259 V HA 0.852 4.959 4.120 -0.022 0.000 0.309 259 V C -0.068 176.143 176.094 0.195 0.000 1.052 259 V CA 0.425 62.828 62.300 0.173 0.000 0.908 259 V CB 2.088 33.904 31.823 -0.012 0.000 1.001 259 V HN 1.765 nan 8.190 nan 0.000 0.431 260 S N 4.896 120.759 115.700 0.272 0.000 2.704 260 S HA 0.900 5.357 4.470 -0.022 0.000 0.296 260 S C -0.152 174.589 174.600 0.237 0.000 1.138 260 S CA -0.310 58.017 58.200 0.210 0.000 0.875 260 S CB 1.657 64.970 63.200 0.189 0.000 1.151 260 S HN 1.782 nan 8.310 nan 0.000 0.500 261 A N 0.179 123.026 122.820 0.044 0.000 2.477 261 A HA 0.535 4.841 4.320 -0.022 0.000 0.246 261 A C 0.988 178.429 177.584 -0.240 0.000 1.078 261 A CA -0.063 51.838 52.037 -0.227 0.000 0.770 261 A CB -0.793 17.773 19.000 -0.723 0.000 1.011 261 A HN 1.474 nan 8.150 nan 0.000 0.494 262 G N 2.553 111.224 108.800 -0.215 0.000 3.284 262 G HA2 0.287 4.233 3.960 -0.022 0.000 0.251 262 G HA3 0.287 4.233 3.960 -0.022 0.000 0.251 262 G C 0.157 175.030 174.900 -0.046 0.000 0.913 262 G CA -0.322 44.723 45.100 -0.091 0.000 1.947 262 G HN 0.785 nan 8.290 nan 0.000 0.635 263 H N 0.441 119.559 119.070 0.080 0.000 2.964 263 H HA 0.236 4.779 4.556 -0.022 0.000 0.328 263 H C 1.529 176.883 175.328 0.042 0.000 1.030 263 H CA 0.827 56.903 56.048 0.048 0.000 1.445 263 H CB 1.137 30.939 29.762 0.067 0.000 1.449 263 H HN 0.519 nan 8.280 nan 0.000 0.581 264 G N 2.686 111.555 108.800 0.115 0.000 2.179 264 G HA2 -0.235 3.711 3.960 -0.022 0.000 0.260 264 G HA3 -0.235 3.711 3.960 -0.022 0.000 0.260 264 G C 0.037 174.905 174.900 -0.053 0.000 0.977 264 G CA 0.268 45.381 45.100 0.022 0.000 0.641 264 G HN 0.516 nan 8.290 nan 0.000 0.533 265 L N -0.478 120.701 121.223 -0.072 0.000 2.341 265 L HA 0.495 4.821 4.340 -0.022 0.000 0.267 265 L C -1.134 175.669 176.870 -0.112 0.000 1.009 265 L CA -2.375 52.385 54.840 -0.133 0.000 0.819 265 L CB 1.762 43.703 42.059 -0.197 0.000 1.323 265 L HN -0.184 nan 8.230 nan 0.000 0.425 266 P HA -0.106 nan 4.420 nan 0.000 0.218 266 P C 0.231 177.461 177.300 -0.116 0.000 1.148 266 P CA 0.706 63.739 63.100 -0.111 0.000 0.822 266 P CB 0.109 31.738 31.700 -0.118 0.000 0.784 267 A N -0.004 122.741 122.820 -0.126 0.000 2.462 267 A HA 0.038 4.344 4.320 -0.022 0.000 0.243 267 A C 1.613 179.103 177.584 -0.157 0.000 1.076 267 A CA -0.022 51.945 52.037 -0.116 0.000 0.773 267 A CB 0.042 18.978 19.000 -0.107 0.000 1.010 267 A HN -0.001 nan 8.150 nan 0.000 0.493 268 K N 0.741 121.029 120.400 -0.187 0.000 2.025 268 K HA 0.016 4.323 4.320 -0.022 0.000 0.207 268 K C -0.626 175.565 176.600 -0.682 0.000 1.049 268 K CA 1.248 57.273 56.287 -0.438 0.000 0.933 268 K CB -0.061 32.194 32.500 -0.409 0.000 0.714 268 K HN 0.683 nan 8.250 nan 0.000 0.438 269 F N -0.855 119.065 119.950 -0.050 0.000 2.588 269 F HA 0.358 4.872 4.527 -0.022 0.000 0.314 269 F C -0.794 174.965 175.800 -0.070 0.000 1.069 269 F CA -1.301 56.668 58.000 -0.052 0.000 0.931 269 F CB 1.930 40.908 39.000 -0.037 0.000 1.260 269 F HN -0.434 nan 8.300 nan 0.000 0.465 270 V N 3.668 123.665 119.914 0.139 0.000 2.378 270 V HA 0.383 4.490 4.120 -0.022 0.000 0.288 270 V C -0.179 175.831 176.094 -0.141 0.000 1.016 270 V CA -0.660 61.612 62.300 -0.047 0.000 0.840 270 V CB 1.499 33.286 31.823 -0.060 0.000 0.994 270 V HN 0.515 nan 8.190 nan 0.000 0.431 271 I N 5.516 126.003 120.570 -0.138 0.000 2.301 271 I HA 0.330 4.487 4.170 -0.022 0.000 0.292 271 I C 0.153 176.204 176.117 -0.109 0.000 1.046 271 I CA -0.300 60.953 61.300 -0.079 0.000 1.282 271 I CB 0.304 38.258 38.000 -0.077 0.000 1.409 271 I HN 0.575 nan 8.210 nan 0.000 0.484 272 H N 5.480 124.650 119.070 0.166 0.000 2.502 272 H HA 0.375 4.917 4.556 -0.023 0.000 0.327 272 H C -0.336 174.999 175.328 0.011 0.000 1.099 272 H CA -0.613 55.522 56.048 0.146 0.000 1.323 272 H CB 1.763 31.720 29.762 0.326 0.000 1.450 272 H HN 0.688 nan 8.280 nan 0.000 0.502 273 C N 2.270 121.582 119.300 0.021 0.000 2.634 273 C HA 0.384 4.831 4.460 -0.022 0.000 0.313 273 C C 0.395 175.320 174.990 -0.108 0.000 1.198 273 C CA -1.217 57.781 59.018 -0.032 0.000 1.605 273 C CB 0.989 28.733 27.740 0.007 0.000 2.196 273 C HN 0.772 nan 8.230 nan 0.000 0.486 274 N N 2.097 120.728 118.700 -0.115 0.000 2.482 274 N HA 0.198 4.924 4.740 -0.022 0.000 0.242 274 N C 0.003 175.482 175.510 -0.051 0.000 1.100 274 N CA 0.507 53.487 53.050 -0.116 0.000 0.946 274 N CB 0.812 39.220 38.487 -0.132 0.000 1.227 274 N HN 0.914 nan 8.380 nan 0.000 0.508 275 S N 4.475 120.151 115.700 -0.040 0.000 2.549 275 S HA 0.292 4.748 4.470 -0.022 0.000 0.283 275 S C -2.237 172.389 174.600 0.044 0.000 1.320 275 S CA -1.003 57.190 58.200 -0.011 0.000 1.058 275 S CB 0.285 63.475 63.200 -0.016 0.000 0.882 275 S HN 0.462 nan 8.310 nan 0.000 0.498 276 P HA 0.196 nan 4.420 nan 0.000 0.274 276 P C -0.859 176.634 177.300 0.321 0.000 1.237 276 P CA -0.477 62.730 63.100 0.178 0.000 0.793 276 P CB 0.507 32.342 31.700 0.224 0.000 0.977 277 V N 2.762 122.828 119.914 0.254 0.000 2.509 277 V HA 0.124 4.231 4.120 -0.022 0.000 0.284 277 V C 0.591 176.832 176.094 0.245 0.000 1.047 277 V CA -0.800 61.661 62.300 0.268 0.000 0.952 277 V CB 0.946 32.854 31.823 0.143 0.000 0.988 277 V HN 0.654 nan 8.190 nan 0.000 0.469 278 W N 4.864 126.176 121.300 0.020 0.000 2.322 278 W HA 0.355 5.013 4.660 -0.003 0.000 0.328 278 W C 1.040 177.450 176.519 -0.181 0.000 1.395 278 W CA 1.105 58.249 57.345 -0.335 0.000 1.267 278 W CB 0.688 29.926 29.460 -0.371 0.000 1.259 278 W HN 0.953 nan 8.180 nan 0.000 0.560 279 G N 3.204 111.429 108.800 -0.958 0.000 2.213 279 G HA2 -0.197 3.750 3.960 -0.022 0.000 0.236 279 G HA3 -0.197 3.750 3.960 -0.022 0.000 0.236 279 G C 0.234 174.923 174.900 -0.351 0.000 0.991 279 G CA 0.072 44.784 45.100 -0.646 0.000 0.629 279 G HN 1.111 nan 8.290 nan 0.000 0.517 280 A N 0.399 123.073 122.820 -0.243 0.000 2.448 280 A HA 0.486 4.793 4.320 -0.022 0.000 0.239 280 A C 0.346 177.833 177.584 -0.161 0.000 1.080 280 A CA 0.572 52.526 52.037 -0.137 0.000 0.779 280 A CB 0.103 19.073 19.000 -0.051 0.000 1.026 280 A HN 0.356 nan 8.150 nan 0.000 0.499 281 D N 0.641 120.977 120.400 -0.107 0.000 2.493 281 D HA 0.253 4.880 4.640 -0.022 0.000 0.240 281 D C 0.415 176.667 176.300 -0.080 0.000 1.142 281 D CA 1.035 54.977 54.000 -0.096 0.000 0.872 281 D CB 0.302 41.064 40.800 -0.063 0.000 1.173 281 D HN 0.529 nan 8.370 nan 0.000 0.467 282 K N 0.420 120.767 120.400 -0.088 0.000 3.069 282 K HA -0.249 4.058 4.320 -0.022 0.000 0.267 282 K C 1.220 177.805 176.600 -0.025 0.000 1.082 282 K CA 0.846 57.102 56.287 -0.053 0.000 0.782 282 K CB -1.949 30.536 32.500 -0.025 0.000 1.230 282 K HN 0.711 nan 8.250 nan 0.000 0.488 283 C N -1.979 117.278 119.300 -0.072 0.000 2.411 283 C HA -0.127 4.320 4.460 -0.022 0.000 0.279 283 C C 2.042 177.180 174.990 0.247 0.000 1.288 283 C CA 1.001 60.048 59.018 0.049 0.000 1.764 283 C CB -0.395 27.289 27.740 -0.094 0.000 1.974 283 C HN 0.580 nan 8.230 nan 0.000 0.498 284 E N 1.163 121.453 120.200 0.150 0.000 2.028 284 E HA -0.165 4.172 4.350 -0.022 0.000 0.191 284 E C 2.263 178.959 176.600 0.161 0.000 0.988 284 E CA 1.544 58.102 56.400 0.263 0.000 0.799 284 E CB -0.285 29.527 29.700 0.187 0.000 0.755 284 E HN 0.715 nan 8.360 nan 0.000 0.447 285 E N 0.805 121.054 120.200 0.083 0.000 2.097 285 E HA -0.207 4.130 4.350 -0.022 0.000 0.196 285 E C 2.187 178.817 176.600 0.050 0.000 1.000 285 E CA 0.881 57.310 56.400 0.049 0.000 0.804 285 E CB -0.125 29.589 29.700 0.023 0.000 0.740 285 E HN 0.217 nan 8.360 nan 0.000 0.454 286 L N 0.808 122.071 121.223 0.067 0.000 2.131 286 L HA -0.187 4.140 4.340 -0.022 0.000 0.210 286 L C 2.505 179.405 176.870 0.051 0.000 1.092 286 L CA 0.617 55.492 54.840 0.059 0.000 0.759 286 L CB -0.261 41.839 42.059 0.069 0.000 0.903 286 L HN 0.252 nan 8.230 nan 0.000 0.435 287 L N -0.233 121.035 121.223 0.076 0.000 2.056 287 L HA -0.227 4.100 4.340 -0.022 0.000 0.207 287 L C 2.495 179.339 176.870 -0.043 0.000 1.078 287 L CA 1.587 56.409 54.840 -0.030 0.000 0.749 287 L CB -0.142 41.850 42.059 -0.111 0.000 0.901 287 L HN 0.352 nan 8.230 nan 0.000 0.433 288 E N -0.188 120.006 120.200 -0.011 0.000 2.077 288 E HA -0.312 4.025 4.350 -0.022 0.000 0.193 288 E C 2.068 178.651 176.600 -0.027 0.000 0.989 288 E CA 1.442 57.822 56.400 -0.033 0.000 0.800 288 E CB -0.050 29.644 29.700 -0.010 0.000 0.746 288 E HN 0.348 nan 8.360 nan 0.000 0.452 289 K N 0.605 121.003 120.400 -0.005 0.000 2.147 289 K HA -0.120 4.187 4.320 -0.022 0.000 0.205 289 K C 2.030 178.631 176.600 0.002 0.000 1.049 289 K CA 1.575 57.864 56.287 0.003 0.000 0.936 289 K CB 0.012 32.517 32.500 0.010 0.000 0.722 289 K HN -0.017 nan 8.250 nan 0.000 0.446 290 T N 0.355 114.908 114.554 -0.002 0.000 2.708 290 T HA -0.121 4.216 4.350 -0.022 0.000 0.266 290 T C 1.793 176.512 174.700 0.032 0.000 1.037 290 T CA 1.542 63.648 62.100 0.009 0.000 1.146 290 T CB -0.165 68.702 68.868 -0.002 0.000 0.865 290 T HN 0.009 nan 8.240 nan 0.000 0.435 291 V N 1.340 121.247 119.914 -0.012 0.000 2.358 291 V HA -0.153 3.953 4.120 -0.022 0.000 0.246 291 V C 2.422 178.488 176.094 -0.046 0.000 1.047 291 V CA 1.561 63.833 62.300 -0.047 0.000 1.035 291 V CB -0.476 31.162 31.823 -0.308 0.000 0.658 291 V HN 0.455 nan 8.190 nan 0.000 0.452 292 K N 0.147 120.515 120.400 -0.054 0.000 2.097 292 K HA -0.128 4.178 4.320 -0.022 0.000 0.205 292 K C 2.046 178.634 176.600 -0.021 0.000 1.050 292 K CA 1.444 57.711 56.287 -0.033 0.000 0.938 292 K CB -0.256 32.279 32.500 0.060 0.000 0.718 292 K HN 0.404 nan 8.250 nan 0.000 0.442 293 N N 0.733 119.439 118.700 0.010 0.000 2.188 293 N HA -0.123 4.603 4.740 -0.022 0.000 0.184 293 N C 1.777 177.292 175.510 0.007 0.000 1.018 293 N CA 0.916 53.977 53.050 0.019 0.000 0.858 293 N CB -0.571 37.929 38.487 0.023 0.000 0.989 293 N HN 0.179 nan 8.380 nan 0.000 0.426 294 C N 0.718 120.038 119.300 0.033 0.000 2.432 294 C HA 0.013 4.460 4.460 -0.022 0.000 0.277 294 C C 2.789 177.758 174.990 -0.036 0.000 1.249 294 C CA 0.240 59.279 59.018 0.035 0.000 1.725 294 C CB -1.178 26.653 27.740 0.152 0.000 2.028 294 C HN 0.412 nan 8.230 nan 0.000 0.477 295 L N 0.899 122.058 121.223 -0.105 0.000 2.046 295 L HA -0.151 4.176 4.340 -0.022 0.000 0.208 295 L C 2.851 179.509 176.870 -0.354 0.000 1.077 295 L CA 1.591 56.188 54.840 -0.406 0.000 0.747 295 L CB -0.686 40.704 42.059 -1.114 0.000 0.896 295 L HN 0.348 nan 8.230 nan 0.000 0.432 296 A N -0.227 122.494 122.820 -0.166 0.000 1.898 296 A HA -0.207 4.100 4.320 -0.022 0.000 0.216 296 A C 2.175 179.774 177.584 0.024 0.000 1.181 296 A CA 1.472 53.550 52.037 0.068 0.000 0.620 296 A CB -0.623 18.451 19.000 0.123 0.000 0.819 296 A HN 0.311 nan 8.150 nan 0.000 0.442 297 L N -0.131 121.085 121.223 -0.011 0.000 2.046 297 L HA -0.045 4.282 4.340 -0.022 0.000 0.208 297 L C 2.628 179.471 176.870 -0.045 0.000 1.077 297 L CA 2.145 56.971 54.840 -0.023 0.000 0.747 297 L CB -1.011 41.035 42.059 -0.022 0.000 0.896 297 L HN 0.344 nan 8.230 nan 0.000 0.432 298 A N -1.077 121.712 122.820 -0.052 0.000 1.902 298 A HA -0.233 4.074 4.320 -0.022 0.000 0.217 298 A C 2.164 179.746 177.584 -0.003 0.000 1.181 298 A CA 1.850 53.860 52.037 -0.044 0.000 0.623 298 A CB -0.838 18.139 19.000 -0.038 0.000 0.818 298 A HN 0.521 nan 8.150 nan 0.000 0.443 299 D N -0.282 120.136 120.400 0.030 0.000 2.144 299 D HA -0.125 4.502 4.640 -0.022 0.000 0.200 299 D C 1.452 177.782 176.300 0.050 0.000 0.978 299 D CA 0.974 55.025 54.000 0.084 0.000 0.833 299 D CB -0.286 40.618 40.800 0.172 0.000 0.961 299 D HN 0.391 nan 8.370 nan 0.000 0.470 300 D N 0.275 120.692 120.400 0.027 0.000 2.123 300 D HA -0.124 4.503 4.640 -0.022 0.000 0.196 300 D C 1.327 177.616 176.300 -0.019 0.000 0.992 300 D CA 0.894 54.897 54.000 0.006 0.000 0.833 300 D CB 0.159 40.956 40.800 -0.005 0.000 0.954 300 D HN 0.241 nan 8.370 nan 0.000 0.455 301 K N 0.569 120.938 120.400 -0.051 0.000 2.476 301 K HA 0.008 4.315 4.320 -0.022 0.000 0.196 301 K C 0.029 176.605 176.600 -0.039 0.000 1.025 301 K CA -0.098 56.135 56.287 -0.091 0.000 1.138 301 K CB 0.498 32.868 32.500 -0.218 0.000 0.860 301 K HN -0.127 nan 8.250 nan 0.000 0.515 302 K N 0.619 121.022 120.400 0.004 0.000 3.035 302 K HA -0.200 4.106 4.320 -0.022 0.000 0.262 302 K C -0.318 176.312 176.600 0.051 0.000 1.024 302 K CA 0.761 57.070 56.287 0.036 0.000 0.748 302 K CB -2.394 30.127 32.500 0.035 0.000 1.247 302 K HN 0.314 nan 8.250 nan 0.000 0.482 303 L N 0.355 121.607 121.223 0.049 0.000 2.417 303 L HA 0.135 4.462 4.340 -0.022 0.000 0.268 303 L C 1.814 178.740 176.870 0.093 0.000 1.158 303 L CA -0.061 54.827 54.840 0.079 0.000 0.819 303 L CB 0.486 42.588 42.059 0.071 0.000 1.112 303 L HN 0.085 nan 8.230 nan 0.000 0.458 304 K N 0.471 120.930 120.400 0.098 0.000 2.334 304 K HA 0.085 4.391 4.320 -0.022 0.000 0.195 304 K C 0.133 176.790 176.600 0.096 0.000 1.045 304 K CA 0.258 56.600 56.287 0.092 0.000 1.004 304 K CB 0.576 33.122 32.500 0.076 0.000 0.837 304 K HN 0.725 nan 8.250 nan 0.000 0.510 305 S N 0.138 115.905 115.700 0.110 0.000 2.536 305 S HA 0.592 5.048 4.470 -0.022 0.000 0.271 305 S C -1.057 173.627 174.600 0.140 0.000 1.134 305 S CA -0.971 57.306 58.200 0.129 0.000 0.897 305 S CB 1.851 65.159 63.200 0.180 0.000 1.094 305 S HN 0.164 nan 8.310 nan 0.000 0.473 306 I N 1.532 122.195 120.570 0.154 0.000 2.656 306 I HA 0.762 4.919 4.170 -0.022 0.000 0.292 306 I C -1.169 175.044 176.117 0.160 0.000 1.144 306 I CA -0.831 60.514 61.300 0.075 0.000 1.038 306 I CB 1.865 39.852 38.000 -0.022 0.000 1.244 306 I HN 1.088 nan 8.210 nan 0.000 0.420 307 A N 6.885 129.738 122.820 0.055 0.000 2.303 307 A HA 0.767 5.074 4.320 -0.022 0.000 0.320 307 A C -1.589 175.954 177.584 -0.068 0.000 1.192 307 A CA -0.284 51.839 52.037 0.143 0.000 0.821 307 A CB 0.528 19.587 19.000 0.098 0.000 1.188 307 A HN 0.571 nan 8.150 nan 0.000 0.492 308 F N 3.903 123.959 119.950 0.176 0.000 2.469 308 F HA 0.558 5.072 4.527 -0.021 0.000 0.332 308 F C -1.826 174.053 175.800 0.131 0.000 1.103 308 F CA -1.858 56.243 58.000 0.168 0.000 0.979 308 F CB 2.403 41.557 39.000 0.256 0.000 1.137 308 F HN 0.403 nan 8.300 nan 0.000 0.463 309 P HA 0.082 nan 4.420 nan 0.000 0.284 309 P C -0.480 176.951 177.300 0.220 0.000 1.292 309 P CA -0.671 62.484 63.100 0.092 0.000 0.800 309 P CB 1.056 32.782 31.700 0.043 0.000 1.188 310 S N 0.113 115.868 115.700 0.091 0.000 4.120 310 S HA 0.166 4.622 4.470 -0.022 0.000 0.215 310 S C 0.592 175.258 174.600 0.111 0.000 1.347 310 S CA -0.504 57.819 58.200 0.206 0.000 0.889 310 S CB -2.272 61.006 63.200 0.131 0.000 1.585 310 S HN 0.162 nan 8.310 nan 0.000 0.447 311 I N 2.813 123.449 120.570 0.109 0.000 2.906 311 I HA 0.027 4.184 4.170 -0.022 0.000 0.302 311 I C 1.634 177.661 176.117 -0.151 0.000 1.220 311 I CA 1.262 62.565 61.300 0.004 0.000 1.441 311 I CB 0.063 38.070 38.000 0.011 0.000 1.336 311 I HN 0.735 nan 8.210 nan 0.000 0.565 312 G N 3.919 112.647 108.800 -0.120 0.000 2.241 312 G HA2 -0.321 3.626 3.960 -0.022 0.000 0.244 312 G HA3 -0.321 3.626 3.960 -0.022 0.000 0.244 312 G C 0.794 175.760 174.900 0.110 0.000 0.998 312 G CA 0.423 45.429 45.100 -0.157 0.000 0.621 312 G HN 0.780 nan 8.290 nan 0.000 0.519 313 S N 0.377 116.120 115.700 0.072 0.000 2.572 313 S HA 0.600 5.057 4.470 -0.022 0.000 0.228 313 S C 1.502 176.154 174.600 0.087 0.000 0.963 313 S CA 0.814 59.084 58.200 0.117 0.000 0.939 313 S CB 0.791 64.044 63.200 0.088 0.000 0.804 313 S HN 1.369 nan 8.310 nan 0.000 0.480 314 G N 2.485 111.340 108.800 0.090 0.000 2.992 314 G HA2 0.200 4.146 3.960 -0.022 0.000 0.201 314 G HA3 0.200 4.146 3.960 -0.022 0.000 0.201 314 G C 1.165 176.122 174.900 0.095 0.000 2.057 314 G CA -0.527 44.623 45.100 0.082 0.000 0.800 314 G HN 0.275 nan 8.290 nan 0.000 0.700 315 R N 0.788 121.348 120.500 0.100 0.000 2.235 315 R HA 0.034 4.361 4.340 -0.022 0.000 0.213 315 R C 1.456 177.837 176.300 0.134 0.000 1.059 315 R CA 0.521 56.685 56.100 0.108 0.000 0.997 315 R CB -0.366 30.001 30.300 0.112 0.000 0.884 315 R HN 0.231 nan 8.270 nan 0.000 0.462 316 N N 0.111 118.910 118.700 0.165 0.000 2.398 316 N HA 0.013 4.740 4.740 -0.022 0.000 0.188 316 N C 0.917 176.623 175.510 0.327 0.000 1.122 316 N CA 0.904 54.097 53.050 0.239 0.000 0.866 316 N CB 0.536 39.176 38.487 0.255 0.000 0.970 316 N HN 0.448 nan 8.380 nan 0.000 0.462 317 G N -0.128 108.811 108.800 0.232 0.000 2.143 317 G HA2 -0.285 3.661 3.960 -0.022 0.000 0.249 317 G HA3 -0.285 3.661 3.960 -0.022 0.000 0.249 317 G C -0.069 174.817 174.900 -0.022 0.000 0.981 317 G CA -0.374 44.806 45.100 0.133 0.000 0.665 317 G HN 0.234 nan 8.290 nan 0.000 0.528 318 F N 1.712 121.606 119.950 -0.094 0.000 2.529 318 F HA 0.405 4.917 4.527 -0.025 0.000 0.365 318 F C -1.178 174.330 175.800 -0.487 0.000 1.102 318 F CA -1.672 56.115 58.000 -0.355 0.000 1.271 318 F CB 0.492 39.464 39.000 -0.046 0.000 1.120 318 F HN -0.099 nan 8.300 nan 0.000 0.579 319 P HA -0.028 nan 4.420 nan 0.000 0.264 319 P C 0.241 177.483 177.300 -0.096 0.000 1.183 319 P CA 0.246 63.133 63.100 -0.355 0.000 0.763 319 P CB 0.576 32.020 31.700 -0.428 0.000 0.807 320 K N 2.234 122.611 120.400 -0.039 0.000 2.057 320 K HA -0.253 4.054 4.320 -0.022 0.000 0.207 320 K C 2.011 178.653 176.600 0.069 0.000 1.049 320 K CA 1.699 58.006 56.287 0.033 0.000 0.931 320 K CB -0.101 32.417 32.500 0.029 0.000 0.714 320 K HN 0.481 nan 8.250 nan 0.000 0.440 321 Q N 0.526 120.351 119.800 0.042 0.000 2.050 321 Q HA -0.151 4.175 4.340 -0.022 0.000 0.202 321 Q C 1.695 177.742 176.000 0.079 0.000 0.980 321 Q CA 2.464 58.305 55.803 0.063 0.000 0.840 321 Q CB -0.246 28.512 28.738 0.032 0.000 0.898 321 Q HN 0.170 nan 8.270 nan 0.000 0.424 322 T N 0.587 115.180 114.554 0.065 0.000 2.708 322 T HA -0.110 4.227 4.350 -0.022 0.000 0.266 322 T C 1.861 176.672 174.700 0.185 0.000 1.037 322 T CA 1.391 63.568 62.100 0.128 0.000 1.146 322 T CB -0.759 68.182 68.868 0.122 0.000 0.865 322 T HN 0.505 nan 8.240 nan 0.000 0.435 323 A N 1.749 124.691 122.820 0.204 0.000 1.865 323 A HA 0.036 4.343 4.320 -0.022 0.000 0.217 323 A C 2.686 180.307 177.584 0.061 0.000 1.191 323 A CA 2.152 54.255 52.037 0.110 0.000 0.623 323 A CB -1.312 17.721 19.000 0.054 0.000 0.826 323 A HN 0.525 nan 8.150 nan 0.000 0.444 324 A N 0.165 123.064 122.820 0.132 0.000 1.883 324 A HA -0.259 4.047 4.320 -0.022 0.000 0.217 324 A C 2.270 179.833 177.584 -0.034 0.000 1.186 324 A CA 2.067 54.187 52.037 0.139 0.000 0.624 324 A CB -0.778 18.415 19.000 0.321 0.000 0.822 324 A HN 0.816 nan 8.150 nan 0.000 0.444 325 Q N -0.402 119.419 119.800 0.036 0.000 2.119 325 Q HA -0.074 4.253 4.340 -0.022 0.000 0.201 325 Q C 1.946 177.929 176.000 -0.029 0.000 0.972 325 Q CA 1.593 57.403 55.803 0.011 0.000 0.847 325 Q CB -0.465 28.300 28.738 0.045 0.000 0.903 325 Q HN 0.588 nan 8.270 nan 0.000 0.433 326 L N 0.424 121.641 121.223 -0.009 0.000 2.056 326 L HA -0.120 4.207 4.340 -0.022 0.000 0.207 326 L C 2.525 179.317 176.870 -0.130 0.000 1.078 326 L CA 0.900 55.725 54.840 -0.025 0.000 0.749 326 L CB -0.299 41.790 42.059 0.050 0.000 0.901 326 L HN 0.221 nan 8.230 nan 0.000 0.433 327 I N -0.367 120.069 120.570 -0.224 0.000 2.179 327 I HA -0.313 3.844 4.170 -0.022 0.000 0.242 327 I C 2.385 178.235 176.117 -0.444 0.000 1.088 327 I CA 1.409 62.477 61.300 -0.388 0.000 1.357 327 I CB -0.231 37.465 38.000 -0.507 0.000 1.051 327 I HN 0.187 nan 8.210 nan 0.000 0.409 328 L N 0.494 121.450 121.223 -0.445 0.000 2.046 328 L HA -0.224 4.102 4.340 -0.022 0.000 0.208 328 L C 2.639 179.416 176.870 -0.154 0.000 1.077 328 L CA 1.371 56.019 54.840 -0.319 0.000 0.747 328 L CB -0.610 41.306 42.059 -0.238 0.000 0.896 328 L HN 0.231 nan 8.230 nan 0.000 0.432 329 K N 0.570 120.902 120.400 -0.114 0.000 2.057 329 K HA -0.194 4.113 4.320 -0.022 0.000 0.207 329 K C 2.118 178.684 176.600 -0.057 0.000 1.049 329 K CA 1.415 57.667 56.287 -0.057 0.000 0.931 329 K CB -0.064 32.414 32.500 -0.037 0.000 0.714 329 K HN 0.267 nan 8.250 nan 0.000 0.440 330 A N 1.332 124.094 122.820 -0.097 0.000 1.930 330 A HA -0.094 4.212 4.320 -0.022 0.000 0.217 330 A C 2.071 179.613 177.584 -0.070 0.000 1.175 330 A CA 1.242 53.226 52.037 -0.088 0.000 0.627 330 A CB -0.476 18.447 19.000 -0.128 0.000 0.815 330 A HN 0.337 nan 8.150 nan 0.000 0.443 331 I N -0.266 120.232 120.570 -0.120 0.000 2.163 331 I HA -0.248 3.909 4.170 -0.022 0.000 0.243 331 I C 2.698 178.938 176.117 0.206 0.000 1.085 331 I CA 1.580 62.872 61.300 -0.014 0.000 1.347 331 I CB -0.283 37.674 38.000 -0.072 0.000 1.044 331 I HN 0.225 nan 8.210 nan 0.000 0.408 332 S N -0.189 115.589 115.700 0.130 0.000 2.368 332 S HA -0.193 4.263 4.470 -0.022 0.000 0.224 332 S C 2.173 176.856 174.600 0.138 0.000 1.029 332 S CA 1.646 59.950 58.200 0.173 0.000 0.988 332 S CB -0.268 62.982 63.200 0.084 0.000 0.838 332 S HN 0.442 nan 8.310 nan 0.000 0.462 333 S N 0.217 115.950 115.700 0.054 0.000 2.368 333 S HA -0.175 4.281 4.470 -0.022 0.000 0.225 333 S C 1.689 176.273 174.600 -0.025 0.000 1.030 333 S CA 1.291 59.486 58.200 -0.008 0.000 0.999 333 S CB -0.566 62.622 63.200 -0.020 0.000 0.844 333 S HN 0.612 nan 8.310 nan 0.000 0.459 334 Y N 0.873 121.093 120.300 -0.133 0.000 2.114 334 Y HA -0.189 4.347 4.550 -0.025 0.000 0.282 334 Y C 1.629 177.348 175.900 -0.301 0.000 1.165 334 Y CA 2.168 60.108 58.100 -0.266 0.000 1.148 334 Y CB -0.553 37.653 38.460 -0.424 0.000 0.972 334 Y HN 0.370 nan 8.280 nan 0.000 0.504 335 F N -1.062 118.938 119.950 0.084 0.000 2.615 335 F HA -0.042 4.472 4.527 -0.021 0.000 0.297 335 F C 2.353 178.134 175.800 -0.033 0.000 1.124 335 F CA 0.992 59.031 58.000 0.064 0.000 1.451 335 F CB -0.711 38.404 39.000 0.191 0.000 1.103 335 F HN 0.080 nan 8.300 nan 0.000 0.569 336 V N -3.261 116.592 119.914 -0.102 0.000 2.591 336 V HA -0.085 4.022 4.120 -0.022 0.000 0.249 336 V C 1.719 177.495 176.094 -0.530 0.000 1.053 336 V CA 2.024 63.908 62.300 -0.693 0.000 1.068 336 V CB -0.735 30.701 31.823 -0.647 0.000 0.689 336 V HN 0.188 nan 8.190 nan 0.000 0.462 337 S N -0.083 115.425 115.700 -0.321 0.000 2.503 337 S HA 0.057 4.514 4.470 -0.022 0.000 0.217 337 S C 1.750 176.196 174.600 -0.257 0.000 0.999 337 S CA 0.995 59.034 58.200 -0.268 0.000 0.914 337 S CB 0.203 63.262 63.200 -0.234 0.000 0.782 337 S HN 0.721 nan 8.310 nan 0.000 0.520 338 T N 1.493 115.862 114.554 -0.309 0.000 2.904 338 T HA 0.146 4.483 4.350 -0.022 0.000 0.243 338 T C 1.760 176.400 174.700 -0.101 0.000 1.024 338 T CA 1.517 63.426 62.100 -0.319 0.000 1.158 338 T CB -0.466 68.004 68.868 -0.664 0.000 0.867 338 T HN 0.514 nan 8.240 nan 0.000 0.429 339 M N 0.571 120.189 119.600 0.030 0.000 2.612 339 M HA -0.182 4.285 4.480 -0.022 0.000 0.194 339 M C 1.425 177.762 176.300 0.061 0.000 0.530 339 M CA 2.063 57.425 55.300 0.104 0.000 0.548 339 M CB -2.875 29.791 32.600 0.110 0.000 2.013 339 M HN 0.641 nan 8.290 nan 0.000 0.711 340 S N -0.693 115.032 115.700 0.043 0.000 2.341 340 S HA 0.547 5.004 4.470 -0.022 0.000 0.204 340 S C 1.322 175.974 174.600 0.086 0.000 1.038 340 S CA 1.683 59.912 58.200 0.049 0.000 1.013 340 S CB -0.034 63.190 63.200 0.040 0.000 0.994 340 S HN 2.486 nan 8.310 nan 0.000 0.430 341 S N -0.914 114.866 115.700 0.133 0.000 2.541 341 S HA 0.557 5.014 4.470 -0.022 0.000 0.280 341 S C 0.363 175.076 174.600 0.188 0.000 1.112 341 S CA -0.029 58.282 58.200 0.186 0.000 0.925 341 S CB 1.662 65.050 63.200 0.313 0.000 1.067 341 S HN 0.236 nan 8.310 nan 0.000 0.479 342 S N 2.975 118.779 115.700 0.172 0.000 2.461 342 S HA 0.196 4.653 4.470 -0.022 0.000 0.228 342 S C 0.642 175.336 174.600 0.156 0.000 1.005 342 S CA 0.332 58.614 58.200 0.136 0.000 0.942 342 S CB -0.378 62.885 63.200 0.106 0.000 0.776 342 S HN 0.698 nan 8.310 nan 0.000 0.514 343 I N 2.007 122.721 120.570 0.240 0.000 2.416 343 I HA 0.154 4.311 4.170 -0.022 0.000 0.288 343 I C 0.917 177.129 176.117 0.160 0.000 1.051 343 I CA -0.279 61.167 61.300 0.243 0.000 1.375 343 I CB 1.091 39.331 38.000 0.401 0.000 1.407 343 I HN -0.132 nan 8.210 nan 0.000 0.516 344 K N 2.809 123.250 120.400 0.068 0.000 2.313 344 K HA 0.221 4.527 4.320 -0.022 0.000 0.197 344 K C 0.045 176.596 176.600 -0.082 0.000 1.061 344 K CA 0.701 56.980 56.287 -0.012 0.000 0.980 344 K CB 0.516 33.018 32.500 0.003 0.000 0.888 344 K HN 0.517 nan 8.250 nan 0.000 0.502 345 T N 0.563 115.074 114.554 -0.071 0.000 2.928 345 T HA 0.462 4.798 4.350 -0.022 0.000 0.296 345 T C -1.150 173.453 174.700 -0.160 0.000 1.000 345 T CA -0.658 61.330 62.100 -0.187 0.000 0.989 345 T CB 2.219 70.916 68.868 -0.285 0.000 1.005 345 T HN -0.328 nan 8.240 nan 0.000 0.442 346 V N 3.952 123.774 119.914 -0.153 0.000 2.435 346 V HA 0.469 4.576 4.120 -0.022 0.000 0.290 346 V C -1.071 174.958 176.094 -0.109 0.000 1.030 346 V CA -0.941 61.366 62.300 0.012 0.000 0.881 346 V CB 0.852 32.796 31.823 0.202 0.000 0.983 346 V HN 0.815 nan 8.190 nan 0.000 0.445 347 Y N 3.998 124.427 120.300 0.215 0.000 2.330 347 Y HA 0.518 5.054 4.550 -0.023 0.000 0.336 347 Y C -0.293 175.789 175.900 0.304 0.000 1.036 347 Y CA -0.584 57.636 58.100 0.200 0.000 1.125 347 Y CB 1.405 39.958 38.460 0.155 0.000 1.194 347 Y HN 0.602 nan 8.280 nan 0.000 0.469 348 F N 4.214 124.280 119.950 0.194 0.000 2.361 348 F HA 0.560 5.074 4.527 -0.021 0.000 0.364 348 F C -0.941 174.883 175.800 0.040 0.000 1.117 348 F CA -1.544 56.519 58.000 0.105 0.000 1.071 348 F CB 0.408 39.398 39.000 -0.017 0.000 1.188 348 F HN 0.162 nan 8.300 nan 0.000 0.464 349 V N 7.732 127.469 119.914 -0.295 0.000 2.370 349 V HA 0.378 4.484 4.120 -0.022 0.000 0.279 349 V C -0.053 175.781 176.094 -0.433 0.000 1.029 349 V CA -0.677 61.458 62.300 -0.276 0.000 0.870 349 V CB 1.230 32.986 31.823 -0.113 0.000 0.984 349 V HN 0.562 nan 8.190 nan 0.000 0.451 350 L N 4.471 125.484 121.223 -0.349 0.000 2.346 350 L HA 0.541 4.868 4.340 -0.022 0.000 0.276 350 L C 0.109 176.957 176.870 -0.036 0.000 1.006 350 L CA -0.178 54.511 54.840 -0.251 0.000 0.817 350 L CB 1.977 43.857 42.059 -0.298 0.000 1.272 350 L HN 0.684 nan 8.230 nan 0.000 0.421 351 F N 0.640 120.499 119.950 -0.152 0.000 2.671 351 F HA 0.115 4.628 4.527 -0.023 0.000 0.303 351 F C 0.682 176.439 175.800 -0.072 0.000 0.935 351 F CA -0.436 57.503 58.000 -0.103 0.000 1.136 351 F CB 0.832 39.779 39.000 -0.088 0.000 0.929 351 F HN 0.646 nan 8.300 nan 0.000 0.659 352 D N 0.552 120.951 120.400 -0.003 0.000 2.345 352 D HA 0.136 4.762 4.640 -0.022 0.000 0.247 352 D C 1.055 177.298 176.300 -0.095 0.000 1.108 352 D CA 0.361 54.312 54.000 -0.080 0.000 0.894 352 D CB 1.580 42.389 40.800 0.015 0.000 1.203 352 D HN 0.178 nan 8.370 nan 0.000 0.430 353 S N 1.556 117.190 115.700 -0.111 0.000 2.402 353 S HA -0.252 4.204 4.470 -0.022 0.000 0.229 353 S C 1.671 176.247 174.600 -0.040 0.000 1.021 353 S CA 0.896 59.045 58.200 -0.085 0.000 0.974 353 S CB -0.530 62.617 63.200 -0.088 0.000 0.800 353 S HN 0.724 nan 8.310 nan 0.000 0.484 354 E N 1.363 121.547 120.200 -0.026 0.000 2.051 354 E HA -0.117 4.219 4.350 -0.022 0.000 0.192 354 E C 1.958 178.566 176.600 0.013 0.000 0.991 354 E CA 1.322 57.718 56.400 -0.006 0.000 0.799 354 E CB -0.259 29.438 29.700 -0.004 0.000 0.748 354 E HN 0.573 nan 8.360 nan 0.000 0.449 355 S N 0.488 116.197 115.700 0.015 0.000 2.368 355 S HA -0.133 4.323 4.470 -0.022 0.000 0.225 355 S C 1.952 176.591 174.600 0.065 0.000 1.030 355 S CA 1.126 59.351 58.200 0.042 0.000 0.999 355 S CB -0.208 63.002 63.200 0.016 0.000 0.844 355 S HN 0.294 nan 8.310 nan 0.000 0.459 356 I N 1.272 121.855 120.570 0.022 0.000 2.226 356 I HA -0.133 4.023 4.170 -0.022 0.000 0.245 356 I C 2.681 178.844 176.117 0.077 0.000 1.100 356 I CA 1.164 62.486 61.300 0.038 0.000 1.374 356 I CB -0.831 37.155 38.000 -0.024 0.000 1.057 356 I HN 0.365 nan 8.210 nan 0.000 0.413 357 G N 1.347 110.170 108.800 0.038 0.000 2.421 357 G HA2 -0.242 3.704 3.960 -0.022 0.000 0.216 357 G HA3 -0.242 3.704 3.960 -0.022 0.000 0.216 357 G C 1.691 176.616 174.900 0.041 0.000 1.171 357 G CA 0.655 45.772 45.100 0.028 0.000 0.775 357 G HN 0.380 nan 8.290 nan 0.000 0.543 358 I N -0.750 119.854 120.570 0.057 0.000 2.353 358 I HA -0.052 4.105 4.170 -0.022 0.000 0.248 358 I C 2.186 178.345 176.117 0.069 0.000 1.119 358 I CA 1.302 62.634 61.300 0.053 0.000 1.417 358 I CB -0.754 37.278 38.000 0.053 0.000 1.078 358 I HN 0.296 nan 8.210 nan 0.000 0.421 359 Y N 1.143 121.462 120.300 0.032 0.000 2.133 359 Y HA -0.187 4.349 4.550 -0.024 0.000 0.287 359 Y C 2.719 178.638 175.900 0.030 0.000 1.134 359 Y CA 2.563 60.692 58.100 0.049 0.000 1.133 359 Y CB -0.456 38.047 38.460 0.071 0.000 0.987 359 Y HN -0.008 nan 8.280 nan 0.000 0.502 360 V N 0.903 120.867 119.914 0.084 0.000 2.427 360 V HA -0.225 3.882 4.120 -0.022 0.000 0.248 360 V C 0.505 176.555 176.094 -0.073 0.000 1.051 360 V CA 1.594 63.907 62.300 0.021 0.000 1.048 360 V CB -0.383 31.490 31.823 0.083 0.000 0.666 360 V HN 0.466 nan 8.190 nan 0.000 0.456 361 Q N 1.683 121.450 119.800 -0.056 0.000 2.553 361 Q HA 0.197 4.523 4.340 -0.022 0.000 0.221 361 Q C 0.329 176.269 176.000 -0.101 0.000 1.219 361 Q CA -0.087 55.679 55.803 -0.061 0.000 0.955 361 Q CB 0.270 28.990 28.738 -0.030 0.000 1.399 361 Q HN 0.644 nan 8.270 nan 0.000 0.551 362 E N 0.000 120.114 120.200 -0.143 0.000 2.725 362 E HA 0.000 4.337 4.350 -0.022 0.000 0.291 362 E CA 0.000 56.297 56.400 -0.172 0.000 0.976 362 E CB 0.000 29.631 29.700 -0.115 0.000 0.812 362 E HN 0.000 nan 8.360 nan 0.000 0.440