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 3pk1_1_C DATA FIRST_RESID 173 DATA SEQUENCE SLYRQSLEII SRYLREQATG XXXXXXXXXX XXTSRKALET LRRVGDGVQR DATA SEQUENCE NHETAFQGML RKLDIKNEDD VKSLSRVMIH VFSDGVTNWG RIVTLISFGA DATA SEQUENCE FVAKHLKTIN QESCIEPLAE SITDVLVRTK RDWLVKQRGW DGFVEFFHV 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 173 S HA 0.000 nan 4.470 nan 0.000 0.327 173 S C 0.000 174.682 174.600 0.136 0.000 1.055 173 S CA 0.000 58.262 58.200 0.104 0.000 1.107 173 S CB 0.000 63.246 63.200 0.077 0.000 0.593 174 L N 0.494 121.810 121.223 0.155 0.000 2.156 174 L HA 0.244 4.610 4.340 0.042 0.000 0.208 174 L C 2.285 179.289 176.870 0.222 0.000 1.095 174 L CA 1.599 56.552 54.840 0.188 0.000 0.770 174 L CB -0.362 41.794 42.059 0.161 0.000 0.914 174 L HN 0.577 nan 8.230 nan 0.000 0.439 175 Y N 0.607 120.970 120.300 0.106 0.000 2.163 175 Y HA -0.286 4.290 4.550 0.043 0.000 0.288 175 Y C 2.885 178.839 175.900 0.091 0.000 1.136 175 Y CA 1.994 60.155 58.100 0.101 0.000 1.147 175 Y CB -0.104 38.397 38.460 0.068 0.000 0.987 175 Y HN 0.096 nan 8.280 nan 0.000 0.509 176 R N 0.215 120.896 120.500 0.302 0.000 2.103 176 R HA -0.267 4.098 4.340 0.042 0.000 0.242 176 R C 2.453 178.794 176.300 0.068 0.000 1.142 176 R CA 2.143 58.354 56.100 0.186 0.000 0.960 176 R CB -0.346 30.035 30.300 0.135 0.000 0.858 176 R HN 0.532 nan 8.270 nan 0.000 0.439 177 Q N -0.512 119.324 119.800 0.061 0.000 2.083 177 Q HA -0.083 4.282 4.340 0.042 0.000 0.198 177 Q C 1.833 177.742 176.000 -0.151 0.000 0.969 177 Q CA 1.662 57.445 55.803 -0.032 0.000 0.838 177 Q CB 0.161 28.912 28.738 0.022 0.000 0.900 177 Q HN 0.293 nan 8.270 nan 0.000 0.436 178 S N 1.128 116.848 115.700 0.034 0.000 2.348 178 S HA -0.165 4.330 4.470 0.042 0.000 0.221 178 S C 1.807 176.352 174.600 -0.092 0.000 1.033 178 S CA 1.165 59.433 58.200 0.114 0.000 1.010 178 S CB -0.396 62.983 63.200 0.298 0.000 0.891 178 S HN 0.370 nan 8.310 nan 0.000 0.442 179 L N 1.908 123.049 121.223 -0.136 0.000 2.127 179 L HA -0.098 4.268 4.340 0.042 0.000 0.211 179 L C 2.198 179.020 176.870 -0.079 0.000 1.089 179 L CA 1.754 56.523 54.840 -0.118 0.000 0.757 179 L CB -0.589 41.423 42.059 -0.078 0.000 0.899 179 L HN 0.160 nan 8.230 nan 0.000 0.434 180 E N 0.016 120.157 120.200 -0.099 0.000 2.007 180 E HA -0.202 4.173 4.350 0.042 0.000 0.194 180 E C 2.035 178.543 176.600 -0.152 0.000 0.999 180 E CA 2.113 58.450 56.400 -0.104 0.000 0.811 180 E CB -0.384 29.249 29.700 -0.111 0.000 0.762 180 E HN 0.537 nan 8.360 nan 0.000 0.450 181 I N 0.479 120.875 120.570 -0.290 0.000 2.053 181 I HA -0.350 3.846 4.170 0.042 0.000 0.236 181 I C 2.489 178.496 176.117 -0.183 0.000 1.038 181 I CA 1.642 62.720 61.300 -0.369 0.000 1.304 181 I CB -0.574 36.910 38.000 -0.859 0.000 1.023 181 I HN 0.162 nan 8.210 nan 0.000 0.395 182 I N 0.439 120.919 120.570 -0.149 0.000 2.145 182 I HA -0.358 3.838 4.170 0.042 0.000 0.244 182 I C 2.704 178.851 176.117 0.050 0.000 1.075 182 I CA 1.743 63.056 61.300 0.022 0.000 1.332 182 I CB -0.503 37.535 38.000 0.062 0.000 1.033 182 I HN 0.264 nan 8.210 nan 0.000 0.410 183 S N 0.298 115.999 115.700 0.001 0.000 2.359 183 S HA -0.189 4.307 4.470 0.042 0.000 0.224 183 S C 2.042 176.645 174.600 0.005 0.000 1.035 183 S CA 1.344 59.546 58.200 0.004 0.000 1.018 183 S CB -0.328 62.868 63.200 -0.007 0.000 0.876 183 S HN 0.382 nan 8.310 nan 0.000 0.448 184 R N -0.412 120.088 120.500 -0.000 0.000 2.073 184 R HA -0.099 4.267 4.340 0.042 0.000 0.234 184 R C 2.279 178.612 176.300 0.054 0.000 1.134 184 R CA 1.581 57.686 56.100 0.008 0.000 0.952 184 R CB -0.554 29.739 30.300 -0.011 0.000 0.850 184 R HN 0.432 nan 8.270 nan 0.000 0.433 185 Y N 1.562 121.833 120.300 -0.048 0.000 2.049 185 Y HA -0.261 4.316 4.550 0.045 0.000 0.277 185 Y C 1.942 177.839 175.900 -0.004 0.000 1.143 185 Y CA 1.496 59.584 58.100 -0.019 0.000 1.115 185 Y CB -0.624 37.831 38.460 -0.009 0.000 0.975 185 Y HN -0.093 nan 8.280 nan 0.000 0.487 186 L N 0.617 121.789 121.223 -0.086 0.000 2.137 186 L HA -0.248 4.117 4.340 0.042 0.000 0.213 186 L C 2.726 179.502 176.870 -0.156 0.000 1.085 186 L CA 2.062 56.798 54.840 -0.173 0.000 0.760 186 L CB -0.936 41.095 42.059 -0.047 0.000 0.893 186 L HN 0.244 nan 8.230 nan 0.000 0.434 187 R N -0.527 119.918 120.500 -0.092 0.000 2.073 187 R HA -0.119 4.247 4.340 0.042 0.000 0.229 187 R C 2.126 178.374 176.300 -0.086 0.000 1.120 187 R CA 1.212 57.270 56.100 -0.072 0.000 0.967 187 R CB 0.024 30.301 30.300 -0.039 0.000 0.862 187 R HN 0.483 nan 8.270 nan 0.000 0.436 188 E N 0.092 120.237 120.200 -0.092 0.000 2.047 188 E HA -0.202 4.173 4.350 0.042 0.000 0.191 188 E C 2.111 178.634 176.600 -0.127 0.000 0.987 188 E CA 0.790 57.141 56.400 -0.082 0.000 0.799 188 E CB -0.064 29.610 29.700 -0.043 0.000 0.752 188 E HN 0.291 nan 8.360 nan 0.000 0.449 189 Q N 0.225 119.883 119.800 -0.237 0.000 2.152 189 Q HA -0.180 4.185 4.340 0.042 0.000 0.206 189 Q C 2.113 178.016 176.000 -0.162 0.000 0.985 189 Q CA 1.655 57.309 55.803 -0.248 0.000 0.863 189 Q CB -0.262 28.219 28.738 -0.428 0.000 0.904 189 Q HN 0.307 nan 8.270 nan 0.000 0.422 190 A N 0.352 123.083 122.820 -0.147 0.000 1.935 190 A HA -0.066 4.279 4.320 0.042 0.000 0.214 190 A C 2.168 179.697 177.584 -0.092 0.000 1.178 190 A CA 1.605 53.571 52.037 -0.119 0.000 0.640 190 A CB -0.355 18.579 19.000 -0.109 0.000 0.825 190 A HN 0.483 nan 8.150 nan 0.000 0.447 191 T N -3.604 110.903 114.554 -0.079 0.000 3.057 191 T HA 0.438 4.813 4.350 0.042 0.000 0.254 191 T C 1.199 175.869 174.700 -0.050 0.000 1.094 191 T CA 1.000 63.065 62.100 -0.059 0.000 1.088 191 T CB -0.380 68.459 68.868 -0.048 0.000 0.934 191 T HN 1.832 nan 8.240 nan 0.000 0.497 206 S N 1.221 116.887 115.700 -0.057 0.000 2.474 206 S HA 0.039 4.535 4.470 0.042 0.000 0.235 206 S C 2.001 176.516 174.600 -0.142 0.000 0.997 206 S CA 1.102 59.197 58.200 -0.175 0.000 0.949 206 S CB -0.506 62.560 63.200 -0.224 0.000 0.766 206 S HN 0.589 nan 8.310 nan 0.000 0.517 207 R N 1.444 121.902 120.500 -0.070 0.000 2.073 207 R HA 0.058 4.423 4.340 0.042 0.000 0.229 207 R C 2.034 178.322 176.300 -0.019 0.000 1.120 207 R CA 1.285 57.358 56.100 -0.045 0.000 0.967 207 R CB -0.115 30.170 30.300 -0.025 0.000 0.862 207 R HN 0.431 nan 8.270 nan 0.000 0.436 208 K N -0.293 120.110 120.400 0.005 0.000 2.228 208 K HA 0.047 4.393 4.320 0.042 0.000 0.202 208 K C 1.945 178.601 176.600 0.093 0.000 1.051 208 K CA 0.868 57.178 56.287 0.039 0.000 0.960 208 K CB 0.100 32.623 32.500 0.039 0.000 0.743 208 K HN 0.154 nan 8.250 nan 0.000 0.458 209 A N 1.352 124.231 122.820 0.098 0.000 1.969 209 A HA -0.126 4.219 4.320 0.042 0.000 0.218 209 A C 2.013 179.647 177.584 0.084 0.000 1.169 209 A CA 1.032 53.196 52.037 0.212 0.000 0.635 209 A CB -0.274 18.720 19.000 -0.010 0.000 0.810 209 A HN 0.185 nan 8.150 nan 0.000 0.445 210 L N 0.068 121.260 121.223 -0.051 0.000 2.095 210 L HA 0.003 4.368 4.340 0.042 0.000 0.204 210 L C 2.047 178.907 176.870 -0.017 0.000 1.080 210 L CA 2.020 56.816 54.840 -0.074 0.000 0.759 210 L CB -1.024 40.992 42.059 -0.072 0.000 0.914 210 L HN 0.501 nan 8.230 nan 0.000 0.439 211 E N -0.897 119.312 120.200 0.015 0.000 2.070 211 E HA -0.244 4.131 4.350 0.042 0.000 0.197 211 E C 1.862 178.474 176.600 0.020 0.000 1.004 211 E CA 2.048 58.462 56.400 0.024 0.000 0.805 211 E CB -0.262 29.456 29.700 0.030 0.000 0.744 211 E HN 0.515 nan 8.360 nan 0.000 0.451 212 T N 1.310 115.898 114.554 0.057 0.000 2.821 212 T HA -0.125 4.251 4.350 0.042 0.000 0.267 212 T C 1.778 176.459 174.700 -0.032 0.000 1.046 212 T CA 0.607 62.721 62.100 0.024 0.000 1.139 212 T CB -0.173 68.742 68.868 0.079 0.000 0.871 212 T HN -0.012 nan 8.240 nan 0.000 0.454 213 L N 1.445 122.676 121.223 0.014 0.000 2.017 213 L HA -0.011 4.355 4.340 0.042 0.000 0.208 213 L C 2.513 179.138 176.870 -0.408 0.000 1.073 213 L CA 1.642 56.342 54.840 -0.233 0.000 0.745 213 L CB -0.543 41.251 42.059 -0.443 0.000 0.894 213 L HN 0.134 nan 8.230 nan 0.000 0.432 214 R N -1.086 119.288 120.500 -0.209 0.000 2.080 214 R HA -0.199 4.166 4.340 0.042 0.000 0.236 214 R C 2.368 178.691 176.300 0.039 0.000 1.137 214 R CA 1.676 57.802 56.100 0.044 0.000 0.943 214 R CB -0.557 29.809 30.300 0.111 0.000 0.846 214 R HN 0.336 nan 8.270 nan 0.000 0.431 215 R N 0.806 121.301 120.500 -0.009 0.000 2.082 215 R HA -0.139 4.226 4.340 0.042 0.000 0.234 215 R C 2.190 178.472 176.300 -0.029 0.000 1.136 215 R CA 1.927 58.022 56.100 -0.009 0.000 0.935 215 R CB -0.209 30.076 30.300 -0.024 0.000 0.842 215 R HN 0.066 nan 8.270 nan 0.000 0.430 216 V N -0.029 119.817 119.914 -0.113 0.000 2.346 216 V HA -0.043 4.102 4.120 0.042 0.000 0.244 216 V C 2.398 178.474 176.094 -0.029 0.000 1.037 216 V CA 1.829 64.040 62.300 -0.148 0.000 1.029 216 V CB -0.848 30.693 31.823 -0.470 0.000 0.663 216 V HN 0.675 nan 8.190 nan 0.000 0.454 217 G N 0.239 109.028 108.800 -0.019 0.000 2.446 217 G HA2 -0.271 3.714 3.960 0.042 0.000 0.217 217 G HA3 -0.271 3.714 3.960 0.042 0.000 0.217 217 G C 1.168 176.229 174.900 0.268 0.000 1.168 217 G CA 1.226 46.410 45.100 0.141 0.000 0.771 217 G HN 0.513 nan 8.290 nan 0.000 0.551 218 D N 0.623 121.172 120.400 0.249 0.000 2.144 218 D HA -0.031 4.634 4.640 0.042 0.000 0.199 218 D C 2.599 178.990 176.300 0.151 0.000 0.984 218 D CA 1.161 55.294 54.000 0.222 0.000 0.834 218 D CB -0.821 40.087 40.800 0.179 0.000 0.955 218 D HN 0.302 nan 8.370 nan 0.000 0.465 219 G N 0.916 109.782 108.800 0.110 0.000 2.514 219 G HA2 -0.269 3.717 3.960 0.042 0.000 0.217 219 G HA3 -0.269 3.717 3.960 0.042 0.000 0.217 219 G C 1.775 176.737 174.900 0.102 0.000 1.198 219 G CA 1.410 46.558 45.100 0.081 0.000 0.780 219 G HN 0.356 nan 8.290 nan 0.000 0.565 220 V N 0.010 120.016 119.914 0.153 0.000 2.490 220 V HA -0.162 3.983 4.120 0.042 0.000 0.250 220 V C 2.474 178.617 176.094 0.082 0.000 1.061 220 V CA 2.721 65.142 62.300 0.203 0.000 1.064 220 V CB -0.386 31.568 31.823 0.217 0.000 0.670 220 V HN 0.538 nan 8.190 nan 0.000 0.461 221 Q N -0.409 119.490 119.800 0.165 0.000 2.079 221 Q HA -0.137 4.228 4.340 0.042 0.000 0.200 221 Q C 2.527 178.549 176.000 0.038 0.000 0.974 221 Q CA 1.759 57.654 55.803 0.153 0.000 0.840 221 Q CB -0.191 28.788 28.738 0.401 0.000 0.898 221 Q HN 0.606 nan 8.270 nan 0.000 0.430 222 R N 0.439 120.974 120.500 0.059 0.000 2.075 222 R HA -0.060 4.305 4.340 0.042 0.000 0.232 222 R C 1.827 178.080 176.300 -0.078 0.000 1.126 222 R CA 1.065 57.175 56.100 0.017 0.000 0.963 222 R CB -0.061 30.256 30.300 0.029 0.000 0.858 222 R HN 0.282 nan 8.270 nan 0.000 0.435 223 N N -0.179 118.446 118.700 -0.125 0.000 2.331 223 N HA -0.099 4.667 4.740 0.042 0.000 0.180 223 N C 0.608 175.759 175.510 -0.599 0.000 1.019 223 N CA 1.080 53.936 53.050 -0.323 0.000 0.881 223 N CB 0.095 38.379 38.487 -0.337 0.000 0.972 223 N HN 0.411 nan 8.380 nan 0.000 0.435 224 H N -0.738 118.113 119.070 -0.364 0.000 2.649 224 H HA 0.143 4.724 4.556 0.042 0.000 0.258 224 H C 0.853 175.814 175.328 -0.611 0.000 1.165 224 H CA -0.177 55.560 56.048 -0.518 0.000 1.006 224 H CB 0.799 30.116 29.762 -0.741 0.000 1.743 224 H HN 0.329 nan 8.280 nan 0.000 0.609 225 E N 1.250 121.282 120.200 -0.280 0.000 2.147 225 E HA -0.168 4.207 4.350 0.042 0.000 0.199 225 E C 1.044 177.614 176.600 -0.050 0.000 1.005 225 E CA 1.898 58.238 56.400 -0.100 0.000 0.810 225 E CB 0.425 30.168 29.700 0.072 0.000 0.736 225 E HN 0.228 nan 8.360 nan 0.000 0.460 226 T N 0.146 114.670 114.554 -0.050 0.000 2.812 226 T HA -0.018 4.357 4.350 0.042 0.000 0.264 226 T C 1.832 176.542 174.700 0.016 0.000 1.042 226 T CA 1.102 63.207 62.100 0.009 0.000 1.140 226 T CB -0.209 68.658 68.868 -0.001 0.000 0.870 226 T HN 0.340 nan 8.240 nan 0.000 0.445 227 A N 1.291 124.102 122.820 -0.015 0.000 1.902 227 A HA -0.001 4.344 4.320 0.042 0.000 0.217 227 A C 1.954 179.621 177.584 0.138 0.000 1.181 227 A CA 1.175 53.237 52.037 0.042 0.000 0.623 227 A CB -0.879 18.148 19.000 0.046 0.000 0.818 227 A HN 0.382 nan 8.150 nan 0.000 0.443 228 F N -0.002 119.823 119.950 -0.209 0.000 2.134 228 F HA -0.167 4.385 4.527 0.041 0.000 0.299 228 F C 2.566 178.219 175.800 -0.245 0.000 1.097 228 F CA 1.552 59.320 58.000 -0.386 0.000 1.264 228 F CB -1.199 37.035 39.000 -1.277 0.000 1.001 228 F HN 0.345 nan 8.300 nan 0.000 0.479 229 Q N 0.361 120.199 119.800 0.064 0.000 2.061 229 Q HA -0.095 4.270 4.340 0.042 0.000 0.204 229 Q C 2.476 178.597 176.000 0.201 0.000 0.984 229 Q CA 2.158 58.160 55.803 0.332 0.000 0.846 229 Q CB -1.075 27.849 28.738 0.310 0.000 0.902 229 Q HN 0.348 nan 8.270 nan 0.000 0.421 230 G N -0.005 108.874 108.800 0.131 0.000 2.421 230 G HA2 -0.256 3.729 3.960 0.042 0.000 0.216 230 G HA3 -0.256 3.729 3.960 0.042 0.000 0.216 230 G C 1.417 176.371 174.900 0.090 0.000 1.171 230 G CA 1.036 46.189 45.100 0.089 0.000 0.775 230 G HN 0.376 nan 8.290 nan 0.000 0.543 231 M N -0.198 119.465 119.600 0.105 0.000 2.117 231 M HA 0.002 4.507 4.480 0.042 0.000 0.262 231 M C 2.487 178.911 176.300 0.206 0.000 1.065 231 M CA 1.120 56.465 55.300 0.076 0.000 1.114 231 M CB -0.329 32.220 32.600 -0.085 0.000 1.361 231 M HN 0.307 nan 8.290 nan 0.000 0.408 232 L N 0.462 121.889 121.223 0.339 0.000 2.083 232 L HA -0.195 4.170 4.340 0.042 0.000 0.209 232 L C 2.456 179.380 176.870 0.090 0.000 1.083 232 L CA 1.845 56.851 54.840 0.278 0.000 0.752 232 L CB -0.491 41.732 42.059 0.274 0.000 0.899 232 L HN 0.171 nan 8.230 nan 0.000 0.433 233 R N -0.295 120.244 120.500 0.065 0.000 2.115 233 R HA -0.119 4.247 4.340 0.042 0.000 0.230 233 R C 2.121 178.442 176.300 0.036 0.000 1.111 233 R CA 1.400 57.514 56.100 0.023 0.000 0.976 233 R CB -0.174 30.144 30.300 0.030 0.000 0.870 233 R HN 0.345 nan 8.270 nan 0.000 0.445 234 K N 0.295 120.724 120.400 0.049 0.000 2.366 234 K HA -0.021 4.324 4.320 0.042 0.000 0.198 234 K C 1.813 178.435 176.600 0.037 0.000 1.044 234 K CA 0.615 56.921 56.287 0.032 0.000 0.973 234 K CB 0.103 32.612 32.500 0.015 0.000 0.767 234 K HN 0.304 nan 8.250 nan 0.000 0.475 235 L N 0.503 121.766 121.223 0.067 0.000 2.291 235 L HA -0.133 4.232 4.340 0.042 0.000 0.214 235 L C 0.573 177.474 176.870 0.052 0.000 1.120 235 L CA 0.733 55.617 54.840 0.074 0.000 0.799 235 L CB -0.443 41.696 42.059 0.134 0.000 0.925 235 L HN 0.311 nan 8.230 nan 0.000 0.446 236 D N 0.146 120.572 120.400 0.043 0.000 2.911 236 D HA -0.285 4.380 4.640 0.042 0.000 0.227 236 D C 0.345 176.671 176.300 0.044 0.000 1.164 236 D CA 0.331 54.353 54.000 0.038 0.000 0.782 236 D CB -1.083 39.734 40.800 0.029 0.000 1.094 236 D HN 0.328 nan 8.370 nan 0.000 0.425 237 I N 0.318 120.920 120.570 0.053 0.000 2.671 237 I HA -0.048 4.147 4.170 0.042 0.000 0.285 237 I C 1.188 177.341 176.117 0.059 0.000 1.148 237 I CA 0.292 61.626 61.300 0.056 0.000 1.386 237 I CB 0.271 38.307 38.000 0.060 0.000 1.406 237 I HN 0.097 nan 8.210 nan 0.000 0.540 238 K N 5.508 125.935 120.400 0.044 0.000 2.323 238 K HA 0.084 4.430 4.320 0.042 0.000 0.197 238 K C -0.158 176.460 176.600 0.029 0.000 1.043 238 K CA 0.415 56.725 56.287 0.038 0.000 0.997 238 K CB 0.070 32.587 32.500 0.028 0.000 0.807 238 K HN 0.831 nan 8.250 nan 0.000 0.497 239 N N -1.768 116.947 118.700 0.025 0.000 3.116 239 N HA -0.062 4.703 4.740 0.042 0.000 0.244 239 N C -0.038 175.479 175.510 0.011 0.000 1.485 239 N CA -0.797 52.260 53.050 0.012 0.000 0.884 239 N CB 0.568 39.059 38.487 0.007 0.000 1.415 239 N HN -0.062 nan 8.380 nan 0.000 0.524 240 E N -1.346 118.855 120.200 0.001 0.000 2.396 240 E HA -0.204 4.172 4.350 0.042 0.000 0.200 240 E C -0.308 176.298 176.600 0.010 0.000 1.023 240 E CA 1.348 57.749 56.400 0.000 0.000 0.857 240 E CB -0.339 29.357 29.700 -0.007 0.000 0.775 240 E HN 0.560 nan 8.360 nan 0.000 0.525 241 D N 0.491 120.899 120.400 0.014 0.000 2.433 241 D HA -0.032 4.633 4.640 0.042 0.000 0.211 241 D C -0.016 176.299 176.300 0.025 0.000 1.114 241 D CA 0.028 54.040 54.000 0.020 0.000 0.837 241 D CB 0.231 41.041 40.800 0.017 0.000 0.984 241 D HN 0.066 nan 8.370 nan 0.000 0.505 242 D N 1.563 121.979 120.400 0.026 0.000 2.982 242 D HA -0.029 4.636 4.640 0.042 0.000 0.238 242 D C 1.440 177.763 176.300 0.038 0.000 1.168 242 D CA -0.057 53.962 54.000 0.031 0.000 0.947 242 D CB -0.080 40.738 40.800 0.031 0.000 1.147 242 D HN -0.039 nan 8.370 nan 0.000 0.450 243 V N -1.313 118.625 119.914 0.040 0.000 3.647 243 V HA 0.137 4.282 4.120 0.042 0.000 0.279 243 V C 2.044 178.171 176.094 0.054 0.000 1.314 243 V CA 0.028 62.357 62.300 0.049 0.000 1.125 243 V CB -0.306 31.546 31.823 0.049 0.000 0.907 243 V HN 0.113 nan 8.190 nan 0.000 0.434 244 K N 2.201 122.630 120.400 0.047 0.000 2.155 244 K HA -0.125 4.221 4.320 0.042 0.000 0.203 244 K C 2.285 178.914 176.600 0.048 0.000 1.052 244 K CA 1.616 57.931 56.287 0.047 0.000 0.948 244 K CB -0.104 32.419 32.500 0.039 0.000 0.728 244 K HN 0.689 nan 8.250 nan 0.000 0.448 245 S N 1.065 116.793 115.700 0.046 0.000 2.355 245 S HA -0.164 4.331 4.470 0.042 0.000 0.222 245 S C 1.947 176.578 174.600 0.051 0.000 1.031 245 S CA 0.863 59.088 58.200 0.041 0.000 0.993 245 S CB -0.546 62.677 63.200 0.039 0.000 0.859 245 S HN 0.281 nan 8.310 nan 0.000 0.453 246 L N 2.212 123.478 121.223 0.073 0.000 2.083 246 L HA 0.009 4.375 4.340 0.042 0.000 0.209 246 L C 2.416 179.333 176.870 0.079 0.000 1.083 246 L CA 1.745 56.642 54.840 0.095 0.000 0.752 246 L CB -1.140 40.995 42.059 0.126 0.000 0.899 246 L HN 0.310 nan 8.230 nan 0.000 0.433 247 S N -0.872 114.874 115.700 0.076 0.000 2.383 247 S HA -0.169 4.327 4.470 0.042 0.000 0.227 247 S C 2.042 176.692 174.600 0.084 0.000 1.026 247 S CA 1.170 59.417 58.200 0.079 0.000 0.981 247 S CB -0.266 62.979 63.200 0.075 0.000 0.818 247 S HN 0.382 nan 8.310 nan 0.000 0.472 248 R N 1.022 121.571 120.500 0.082 0.000 2.080 248 R HA -0.086 4.279 4.340 0.042 0.000 0.236 248 R C 2.115 178.499 176.300 0.139 0.000 1.137 248 R CA 1.530 57.701 56.100 0.118 0.000 0.943 248 R CB -0.780 29.567 30.300 0.077 0.000 0.846 248 R HN 0.225 nan 8.270 nan 0.000 0.431 249 V N 0.803 120.751 119.914 0.056 0.000 2.233 249 V HA -0.341 3.804 4.120 0.042 0.000 0.247 249 V C 2.313 178.406 176.094 -0.001 0.000 1.050 249 V CA 2.355 64.656 62.300 0.002 0.000 1.010 249 V CB -0.439 31.349 31.823 -0.058 0.000 0.637 249 V HN 0.425 nan 8.190 nan 0.000 0.444 250 M N -0.972 118.631 119.600 0.004 0.000 2.337 250 M HA -0.182 4.324 4.480 0.042 0.000 0.261 250 M C 2.029 178.338 176.300 0.015 0.000 1.067 250 M CA 1.698 56.989 55.300 -0.016 0.000 1.074 250 M CB -0.433 32.203 32.600 0.059 0.000 1.395 250 M HN 0.316 nan 8.290 nan 0.000 0.431 251 I N -1.195 119.417 120.570 0.071 0.000 2.333 251 I HA -0.210 3.986 4.170 0.042 0.000 0.246 251 I C 1.911 178.023 176.117 -0.009 0.000 1.106 251 I CA 1.411 62.754 61.300 0.072 0.000 1.411 251 I CB -0.867 37.157 38.000 0.040 0.000 1.082 251 I HN 0.286 nan 8.210 nan 0.000 0.420 252 H N 0.221 119.264 119.070 -0.044 0.000 2.521 252 H HA -0.067 4.514 4.556 0.042 0.000 0.286 252 H C 2.250 177.501 175.328 -0.128 0.000 1.034 252 H CA 0.838 56.846 56.048 -0.065 0.000 1.278 252 H CB -0.089 29.635 29.762 -0.064 0.000 1.386 252 H HN 0.015 nan 8.280 nan 0.000 0.567 253 V N -0.095 119.730 119.914 -0.148 0.000 2.287 253 V HA -0.269 3.876 4.120 0.042 0.000 0.248 253 V C 1.381 177.248 176.094 -0.377 0.000 1.053 253 V CA 1.701 63.780 62.300 -0.368 0.000 1.027 253 V CB -0.455 30.949 31.823 -0.699 0.000 0.646 253 V HN 0.365 nan 8.190 nan 0.000 0.447 254 F N 0.551 120.434 119.950 -0.111 0.000 2.797 254 F HA 0.082 4.634 4.527 0.041 0.000 0.302 254 F C 2.204 177.920 175.800 -0.139 0.000 1.130 254 F CA 0.555 58.463 58.000 -0.153 0.000 1.387 254 F CB -0.773 38.118 39.000 -0.181 0.000 1.107 254 F HN 0.211 nan 8.300 nan 0.000 0.577 255 S N -0.628 115.070 115.700 -0.002 0.000 2.786 255 S HA -0.072 4.424 4.470 0.042 0.000 0.223 255 S C 0.908 175.490 174.600 -0.031 0.000 0.956 255 S CA 0.654 58.824 58.200 -0.051 0.000 0.961 255 S CB -0.758 62.371 63.200 -0.117 0.000 0.784 255 S HN 0.473 nan 8.310 nan 0.000 0.519 256 D N -1.579 118.809 120.400 -0.019 0.000 2.474 256 D HA 0.313 4.978 4.640 0.042 0.000 0.213 256 D C 1.341 177.627 176.300 -0.023 0.000 1.120 256 D CA 0.423 54.410 54.000 -0.021 0.000 0.836 256 D CB -0.285 40.501 40.800 -0.025 0.000 1.019 256 D HN 0.458 nan 8.370 nan 0.000 0.507 257 G N -0.313 108.473 108.800 -0.023 0.000 2.195 257 G HA2 -0.208 3.778 3.960 0.042 0.000 0.224 257 G HA3 -0.208 3.778 3.960 0.042 0.000 0.224 257 G C -0.022 174.840 174.900 -0.064 0.000 0.990 257 G CA 0.054 45.129 45.100 -0.041 0.000 0.639 257 G HN 0.360 nan 8.290 nan 0.000 0.514 258 V N 2.189 122.072 119.914 -0.052 0.000 2.432 258 V HA 0.648 4.793 4.120 0.042 0.000 0.275 258 V C 0.414 176.427 176.094 -0.136 0.000 1.043 258 V CA 0.281 62.528 62.300 -0.089 0.000 0.925 258 V CB 1.441 33.230 31.823 -0.057 0.000 0.985 258 V HN 0.324 nan 8.190 nan 0.000 0.466 259 T N 5.185 119.488 114.554 -0.419 0.000 2.807 259 T HA 0.659 5.034 4.350 0.042 0.000 0.279 259 T C -0.450 173.729 174.700 -0.869 0.000 0.993 259 T CA -0.762 60.833 62.100 -0.842 0.000 0.970 259 T CB 1.442 69.222 68.868 -1.812 0.000 0.950 259 T HN 0.914 nan 8.240 nan 0.000 0.441 260 N N 0.028 118.348 118.700 -0.634 0.000 2.732 260 N HA 0.344 5.110 4.740 0.042 0.000 0.259 260 N C -0.308 175.025 175.510 -0.295 0.000 1.402 260 N CA -1.335 51.457 53.050 -0.431 0.000 0.829 260 N CB 0.461 38.874 38.487 -0.123 0.000 1.495 260 N HN 0.604 nan 8.380 nan 0.000 0.511 261 W N -0.504 120.758 121.300 -0.063 0.000 2.467 261 W HA 0.195 4.885 4.660 0.050 0.000 0.275 261 W C 2.140 178.850 176.519 0.320 0.000 1.239 261 W CA 0.595 58.028 57.345 0.146 0.000 1.266 261 W CB -0.097 29.371 29.460 0.013 0.000 1.112 261 W HN 0.829 nan 8.180 nan 0.000 0.576 262 G N 0.916 109.995 108.800 0.465 0.000 2.476 262 G HA2 -0.274 3.711 3.960 0.042 0.000 0.218 262 G HA3 -0.274 3.711 3.960 0.042 0.000 0.218 262 G C 1.542 176.606 174.900 0.274 0.000 1.164 262 G CA 1.004 46.358 45.100 0.423 0.000 0.768 262 G HN 0.188 nan 8.290 nan 0.000 0.560 263 R N -0.160 120.432 120.500 0.153 0.000 2.066 263 R HA 0.079 4.444 4.340 0.042 0.000 0.232 263 R C 2.668 179.045 176.300 0.129 0.000 1.131 263 R CA 1.126 57.250 56.100 0.041 0.000 0.955 263 R CB -0.438 29.813 30.300 -0.083 0.000 0.851 263 R HN 0.373 nan 8.270 nan 0.000 0.432 264 I N 0.144 120.869 120.570 0.258 0.000 2.163 264 I HA -0.275 3.921 4.170 0.042 0.000 0.243 264 I C 2.414 178.741 176.117 0.349 0.000 1.085 264 I CA 1.244 62.746 61.300 0.337 0.000 1.347 264 I CB -0.334 37.872 38.000 0.343 0.000 1.044 264 I HN 0.047 nan 8.210 nan 0.000 0.408 265 V N 0.491 120.668 119.914 0.438 0.000 2.667 265 V HA -0.217 3.928 4.120 0.042 0.000 0.252 265 V C 2.404 178.671 176.094 0.287 0.000 1.065 265 V CA 2.229 64.764 62.300 0.392 0.000 1.083 265 V CB -0.329 31.751 31.823 0.429 0.000 0.692 265 V HN 0.476 nan 8.190 nan 0.000 0.468 266 T N 0.296 114.998 114.554 0.248 0.000 2.821 266 T HA -0.081 4.295 4.350 0.042 0.000 0.267 266 T C 1.824 176.631 174.700 0.179 0.000 1.046 266 T CA 1.387 63.615 62.100 0.213 0.000 1.139 266 T CB -0.164 68.774 68.868 0.117 0.000 0.871 266 T HN 0.330 nan 8.240 nan 0.000 0.454 267 L N 0.267 121.570 121.223 0.133 0.000 2.046 267 L HA -0.024 4.341 4.340 0.042 0.000 0.208 267 L C 2.378 179.361 176.870 0.188 0.000 1.077 267 L CA 1.356 56.267 54.840 0.118 0.000 0.747 267 L CB -0.506 41.616 42.059 0.106 0.000 0.896 267 L HN 0.301 nan 8.230 nan 0.000 0.432 268 I N -1.111 119.596 120.570 0.229 0.000 2.439 268 I HA -0.206 3.990 4.170 0.042 0.000 0.251 268 I C 2.534 178.840 176.117 0.315 0.000 1.139 268 I CA 0.752 62.208 61.300 0.260 0.000 1.438 268 I CB -0.132 38.032 38.000 0.274 0.000 1.085 268 I HN 0.127 nan 8.210 nan 0.000 0.427 269 S N 0.652 116.555 115.700 0.339 0.000 2.383 269 S HA -0.152 4.343 4.470 0.042 0.000 0.227 269 S C 1.860 176.620 174.600 0.268 0.000 1.026 269 S CA 1.177 59.631 58.200 0.423 0.000 0.981 269 S CB -0.359 63.145 63.200 0.506 0.000 0.818 269 S HN 0.391 nan 8.310 nan 0.000 0.472 270 F N 2.627 122.480 119.950 -0.162 0.000 2.186 270 F HA 0.037 4.589 4.527 0.042 0.000 0.299 270 F C 2.256 177.983 175.800 -0.121 0.000 1.090 270 F CA 1.034 58.709 58.000 -0.541 0.000 1.307 270 F CB -0.983 37.594 39.000 -0.705 0.000 1.019 270 F HN 0.214 nan 8.300 nan 0.000 0.489 271 G N -0.132 108.667 108.800 -0.003 0.000 2.446 271 G HA2 -0.294 3.691 3.960 0.042 0.000 0.217 271 G HA3 -0.294 3.691 3.960 0.042 0.000 0.217 271 G C 1.862 176.725 174.900 -0.062 0.000 1.168 271 G CA 0.974 46.059 45.100 -0.024 0.000 0.771 271 G HN 0.588 nan 8.290 nan 0.000 0.551 272 A N 0.267 123.093 122.820 0.009 0.000 1.902 272 A HA 0.054 4.400 4.320 0.042 0.000 0.217 272 A C 2.209 179.754 177.584 -0.065 0.000 1.181 272 A CA 1.617 53.607 52.037 -0.078 0.000 0.623 272 A CB -0.573 18.348 19.000 -0.132 0.000 0.818 272 A HN 0.433 nan 8.150 nan 0.000 0.443 273 F N 0.543 120.398 119.950 -0.159 0.000 2.171 273 F HA -0.140 4.412 4.527 0.042 0.000 0.300 273 F C 2.149 177.791 175.800 -0.264 0.000 1.090 273 F CA 1.859 59.770 58.000 -0.149 0.000 1.293 273 F CB -0.041 38.906 39.000 -0.089 0.000 1.013 273 F HN 0.035 nan 8.300 nan 0.000 0.486 274 V N 0.323 120.057 119.914 -0.300 0.000 2.379 274 V HA -0.245 3.901 4.120 0.042 0.000 0.245 274 V C 2.728 178.720 176.094 -0.171 0.000 1.044 274 V CA 1.565 63.686 62.300 -0.298 0.000 1.036 274 V CB -1.445 30.154 31.823 -0.372 0.000 0.664 274 V HN 0.455 nan 8.190 nan 0.000 0.453 275 A N 0.041 122.768 122.820 -0.154 0.000 1.908 275 A HA -0.256 4.090 4.320 0.042 0.000 0.218 275 A C 2.293 179.794 177.584 -0.139 0.000 1.181 275 A CA 2.031 53.995 52.037 -0.122 0.000 0.627 275 A CB -0.421 18.509 19.000 -0.117 0.000 0.818 275 A HN 0.561 nan 8.150 nan 0.000 0.445 276 K N -1.581 118.711 120.400 -0.181 0.000 2.057 276 K HA -0.175 4.170 4.320 0.042 0.000 0.206 276 K C 2.091 178.580 176.600 -0.184 0.000 1.050 276 K CA 1.550 57.724 56.287 -0.189 0.000 0.935 276 K CB -0.365 31.998 32.500 -0.227 0.000 0.715 276 K HN 0.713 nan 8.250 nan 0.000 0.439 277 H N 1.530 120.419 119.070 -0.303 0.000 2.352 277 H HA -0.040 4.541 4.556 0.042 0.000 0.299 277 H C 1.891 177.131 175.328 -0.146 0.000 1.097 277 H CA 1.496 57.401 56.048 -0.239 0.000 1.311 277 H CB -0.222 29.394 29.762 -0.244 0.000 1.377 277 H HN 0.027 nan 8.280 nan 0.000 0.504 278 L N -0.001 121.134 121.223 -0.146 0.000 2.042 278 L HA -0.214 4.151 4.340 0.042 0.000 0.210 278 L C 2.433 179.197 176.870 -0.177 0.000 1.076 278 L CA 1.330 56.080 54.840 -0.150 0.000 0.749 278 L CB -0.419 41.597 42.059 -0.071 0.000 0.893 278 L HN 0.262 nan 8.230 nan 0.000 0.432 279 K N -0.449 119.856 120.400 -0.159 0.000 2.097 279 K HA -0.103 4.243 4.320 0.042 0.000 0.206 279 K C 2.072 178.575 176.600 -0.162 0.000 1.049 279 K CA 1.419 57.625 56.287 -0.136 0.000 0.933 279 K CB -0.812 31.620 32.500 -0.113 0.000 0.717 279 K HN 0.263 nan 8.250 nan 0.000 0.442 280 T N 1.905 116.324 114.554 -0.225 0.000 2.737 280 T HA -0.115 4.261 4.350 0.042 0.000 0.269 280 T C 1.676 176.236 174.700 -0.233 0.000 1.040 280 T CA 1.043 63.003 62.100 -0.234 0.000 1.142 280 T CB -0.024 68.653 68.868 -0.319 0.000 0.861 280 T HN 0.004 nan 8.240 nan 0.000 0.456 281 I N 0.349 120.747 120.570 -0.287 0.000 2.852 281 I HA 0.220 4.416 4.170 0.042 0.000 0.264 281 I C 0.625 176.669 176.117 -0.122 0.000 1.179 281 I CA 0.405 61.579 61.300 -0.210 0.000 1.480 281 I CB -0.683 37.179 38.000 -0.230 0.000 1.111 281 I HN 0.182 nan 8.210 nan 0.000 0.441 282 N N 0.398 119.030 118.700 -0.114 0.000 3.049 282 N HA 0.068 4.833 4.740 0.042 0.000 0.241 282 N C 0.454 175.921 175.510 -0.072 0.000 1.323 282 N CA -0.035 52.970 53.050 -0.076 0.000 0.824 282 N CB 0.808 39.259 38.487 -0.059 0.000 1.557 282 N HN -0.192 nan 8.380 nan 0.000 0.612 283 Q N 1.002 120.763 119.800 -0.065 0.000 2.376 283 Q HA -0.129 4.236 4.340 0.042 0.000 0.211 283 Q C 0.465 176.436 176.000 -0.048 0.000 0.986 283 Q CA 1.382 57.150 55.803 -0.058 0.000 0.886 283 Q CB 0.246 28.954 28.738 -0.050 0.000 0.927 283 Q HN 0.749 nan 8.270 nan 0.000 0.457 284 E N 0.741 120.916 120.200 -0.042 0.000 2.051 284 E HA -0.040 4.336 4.350 0.042 0.000 0.189 284 E C 0.672 177.252 176.600 -0.033 0.000 0.979 284 E CA 0.428 56.808 56.400 -0.033 0.000 0.803 284 E CB 0.025 29.708 29.700 -0.027 0.000 0.761 284 E HN 0.286 nan 8.360 nan 0.000 0.451 285 S N 0.344 116.022 115.700 -0.036 0.000 2.553 285 S HA -0.096 4.400 4.470 0.042 0.000 0.293 285 S C 0.159 174.739 174.600 -0.032 0.000 1.296 285 S CA -0.429 57.751 58.200 -0.033 0.000 1.046 285 S CB 0.456 63.633 63.200 -0.038 0.000 0.810 285 S HN 0.234 nan 8.310 nan 0.000 0.505 286 C N 2.355 121.641 119.300 -0.024 0.000 2.486 286 C HA 0.653 5.139 4.460 0.042 0.000 0.348 286 C C 1.720 176.698 174.990 -0.020 0.000 1.203 286 C CA -0.537 58.468 59.018 -0.022 0.000 1.911 286 C CB 0.576 28.308 27.740 -0.013 0.000 2.340 286 C HN 1.002 nan 8.230 nan 0.000 0.511 287 I N -0.113 120.444 120.570 -0.021 0.000 3.728 287 I HA 0.240 4.436 4.170 0.042 0.000 0.307 287 I C 1.578 177.695 176.117 -0.000 0.000 1.276 287 I CA 0.956 62.245 61.300 -0.018 0.000 1.285 287 I CB -0.500 37.481 38.000 -0.031 0.000 1.038 287 I HN 0.534 nan 8.210 nan 0.000 0.445 288 E N 2.287 122.490 120.200 0.005 0.000 2.033 288 E HA -0.134 4.241 4.350 0.042 0.000 0.199 288 E C -0.277 176.342 176.600 0.032 0.000 1.011 288 E CA 2.092 58.505 56.400 0.020 0.000 0.815 288 E CB -1.900 27.813 29.700 0.021 0.000 0.755 288 E HN 0.402 nan 8.360 nan 0.000 0.451 289 P HA -0.187 nan 4.420 nan 0.000 0.216 289 P C 1.440 178.765 177.300 0.043 0.000 1.154 289 P CA 0.979 64.101 63.100 0.037 0.000 0.865 289 P CB 0.041 31.757 31.700 0.027 0.000 0.789 290 L N -0.726 120.515 121.223 0.030 0.000 2.044 290 L HA -0.038 4.327 4.340 0.042 0.000 0.205 290 L C 2.316 179.212 176.870 0.043 0.000 1.075 290 L CA 1.961 56.820 54.840 0.032 0.000 0.747 290 L CB -1.508 40.557 42.059 0.010 0.000 0.903 290 L HN -0.131 nan 8.230 nan 0.000 0.435 291 A N -0.657 122.184 122.820 0.036 0.000 1.883 291 A HA -0.265 4.080 4.320 0.042 0.000 0.217 291 A C 2.144 179.755 177.584 0.045 0.000 1.186 291 A CA 2.042 54.103 52.037 0.039 0.000 0.624 291 A CB -0.720 18.296 19.000 0.026 0.000 0.822 291 A HN 0.606 nan 8.150 nan 0.000 0.444 292 E N -0.439 119.800 120.200 0.066 0.000 2.077 292 E HA -0.168 4.208 4.350 0.042 0.000 0.193 292 E C 2.306 178.975 176.600 0.114 0.000 0.989 292 E CA 1.216 57.683 56.400 0.112 0.000 0.800 292 E CB -0.245 29.537 29.700 0.136 0.000 0.746 292 E HN 0.645 nan 8.360 nan 0.000 0.452 293 S N 1.033 116.787 115.700 0.090 0.000 2.359 293 S HA -0.212 4.284 4.470 0.042 0.000 0.222 293 S C 2.055 176.711 174.600 0.093 0.000 1.038 293 S CA 1.332 59.586 58.200 0.090 0.000 1.051 293 S CB -0.340 62.906 63.200 0.077 0.000 0.944 293 S HN 0.216 nan 8.310 nan 0.000 0.433 294 I N 1.049 121.670 120.570 0.085 0.000 2.179 294 I HA -0.167 4.028 4.170 0.042 0.000 0.242 294 I C 2.695 178.857 176.117 0.076 0.000 1.088 294 I CA 1.717 63.075 61.300 0.096 0.000 1.357 294 I CB -1.098 36.966 38.000 0.106 0.000 1.051 294 I HN 0.376 nan 8.210 nan 0.000 0.409 295 T N -0.030 114.536 114.554 0.019 0.000 2.746 295 T HA -0.183 4.192 4.350 0.042 0.000 0.267 295 T C 1.535 176.202 174.700 -0.055 0.000 1.039 295 T CA 1.495 63.533 62.100 -0.103 0.000 1.142 295 T CB -0.340 68.321 68.868 -0.345 0.000 0.866 295 T HN 0.290 nan 8.240 nan 0.000 0.444 296 D N 0.697 121.152 120.400 0.092 0.000 2.104 296 D HA -0.074 4.591 4.640 0.042 0.000 0.194 296 D C 2.248 178.630 176.300 0.136 0.000 0.994 296 D CA 0.743 54.874 54.000 0.218 0.000 0.830 296 D CB -0.505 40.411 40.800 0.193 0.000 0.959 296 D HN 0.173 nan 8.370 nan 0.000 0.452 297 V N 0.782 120.758 119.914 0.103 0.000 2.358 297 V HA -0.180 3.966 4.120 0.042 0.000 0.246 297 V C 2.589 178.710 176.094 0.044 0.000 1.047 297 V CA 1.014 63.368 62.300 0.090 0.000 1.035 297 V CB -0.301 31.598 31.823 0.127 0.000 0.658 297 V HN 0.197 nan 8.190 nan 0.000 0.452 298 L N -0.603 120.646 121.223 0.044 0.000 1.973 298 L HA -0.124 4.241 4.340 0.042 0.000 0.208 298 L C 2.474 179.320 176.870 -0.039 0.000 1.073 298 L CA 1.394 56.218 54.840 -0.027 0.000 0.746 298 L CB -0.774 41.300 42.059 0.025 0.000 0.891 298 L HN 0.177 nan 8.230 nan 0.000 0.433 299 V N -0.182 119.741 119.914 0.014 0.000 2.427 299 V HA -0.227 3.919 4.120 0.042 0.000 0.248 299 V C 2.459 178.606 176.094 0.089 0.000 1.051 299 V CA 1.695 64.031 62.300 0.060 0.000 1.048 299 V CB -0.625 31.256 31.823 0.097 0.000 0.666 299 V HN 0.406 nan 8.190 nan 0.000 0.456 300 R N -0.062 120.502 120.500 0.106 0.000 2.210 300 R HA -0.003 4.363 4.340 0.042 0.000 0.203 300 R C 2.188 178.502 176.300 0.024 0.000 1.010 300 R CA 1.271 57.423 56.100 0.088 0.000 1.008 300 R CB -0.137 30.234 30.300 0.118 0.000 0.923 300 R HN 0.666 nan 8.270 nan 0.000 0.469 301 T N -2.441 112.104 114.554 -0.016 0.000 3.001 301 T HA 0.193 4.569 4.350 0.042 0.000 0.251 301 T C 1.268 175.887 174.700 -0.136 0.000 1.040 301 T CA -0.074 61.987 62.100 -0.064 0.000 0.985 301 T CB 0.465 69.296 68.868 -0.062 0.000 1.011 301 T HN -0.166 nan 8.240 nan 0.000 0.509 302 K N 0.711 121.022 120.400 -0.148 0.000 2.483 302 K HA 0.365 4.711 4.320 0.042 0.000 0.206 302 K C 1.710 178.277 176.600 -0.056 0.000 1.086 302 K CA -0.108 56.063 56.287 -0.193 0.000 1.052 302 K CB 0.560 32.815 32.500 -0.410 0.000 0.904 302 K HN 0.298 nan 8.250 nan 0.000 0.557 303 R N 2.564 123.048 120.500 -0.026 0.000 2.168 303 R HA -0.212 4.153 4.340 0.042 0.000 0.242 303 R C 1.148 177.448 176.300 -0.000 0.000 1.123 303 R CA 2.648 58.751 56.100 0.006 0.000 0.928 303 R CB -0.491 29.821 30.300 0.020 0.000 0.873 303 R HN 0.110 nan 8.270 nan 0.000 0.434 304 D N -1.093 119.306 120.400 -0.002 0.000 2.104 304 D HA -0.223 4.442 4.640 0.042 0.000 0.194 304 D C 1.760 178.049 176.300 -0.019 0.000 0.994 304 D CA 1.644 55.638 54.000 -0.011 0.000 0.830 304 D CB -0.667 40.129 40.800 -0.008 0.000 0.959 304 D HN 0.433 nan 8.370 nan 0.000 0.452 305 W N 2.031 123.220 121.300 -0.185 0.000 2.333 305 W HA -0.169 4.517 4.660 0.043 0.000 0.316 305 W C 2.318 178.681 176.519 -0.260 0.000 1.215 305 W CA 1.237 58.437 57.345 -0.243 0.000 1.278 305 W CB -0.517 28.742 29.460 -0.335 0.000 1.154 305 W HN -0.117 nan 8.180 nan 0.000 0.486 306 L N -0.299 120.921 121.223 -0.005 0.000 2.013 306 L HA -0.319 4.047 4.340 0.042 0.000 0.212 306 L C 2.274 179.022 176.870 -0.203 0.000 1.073 306 L CA 1.695 56.449 54.840 -0.144 0.000 0.753 306 L CB -1.480 40.557 42.059 -0.036 0.000 0.890 306 L HN -0.086 nan 8.230 nan 0.000 0.432 307 V N -0.046 119.791 119.914 -0.129 0.000 2.261 307 V HA -0.336 3.809 4.120 0.042 0.000 0.246 307 V C 2.549 178.549 176.094 -0.157 0.000 1.047 307 V CA 2.099 64.339 62.300 -0.100 0.000 1.015 307 V CB -0.620 31.169 31.823 -0.056 0.000 0.642 307 V HN 0.459 nan 8.190 nan 0.000 0.446 308 K N -0.025 120.238 120.400 -0.228 0.000 2.127 308 K HA -0.254 4.092 4.320 0.042 0.000 0.208 308 K C 1.841 178.259 176.600 -0.303 0.000 1.047 308 K CA 1.640 57.770 56.287 -0.261 0.000 0.927 308 K CB -0.076 32.230 32.500 -0.323 0.000 0.716 308 K HN 0.454 nan 8.250 nan 0.000 0.450 309 Q N 0.264 119.806 119.800 -0.430 0.000 2.322 309 Q HA 0.036 4.401 4.340 0.042 0.000 0.203 309 Q C -0.201 175.745 176.000 -0.091 0.000 0.923 309 Q CA 0.236 55.841 55.803 -0.331 0.000 0.949 309 Q CB 0.405 28.833 28.738 -0.516 0.000 1.039 309 Q HN 0.278 nan 8.270 nan 0.000 0.496 310 R N -0.371 120.082 120.500 -0.077 0.000 3.758 310 R HA -0.253 4.113 4.340 0.042 0.000 0.299 310 R C 0.893 177.221 176.300 0.047 0.000 1.182 310 R CA 0.401 56.497 56.100 -0.006 0.000 0.809 310 R CB -2.010 28.296 30.300 0.009 0.000 1.249 310 R HN 0.623 nan 8.270 nan 0.000 0.497 311 G N -1.083 107.741 108.800 0.042 0.000 2.528 311 G HA2 -0.378 3.608 3.960 0.042 0.000 0.262 311 G HA3 -0.378 3.608 3.960 0.042 0.000 0.262 311 G C 0.400 175.354 174.900 0.089 0.000 1.200 311 G CA 0.240 45.382 45.100 0.070 0.000 0.951 311 G HN 0.265 nan 8.290 nan 0.000 0.566 312 W N 1.530 122.899 121.300 0.114 0.000 2.800 312 W HA 0.198 4.880 4.660 0.038 0.000 0.249 312 W C 2.361 178.923 176.519 0.072 0.000 1.294 312 W CA 0.842 58.214 57.345 0.045 0.000 1.402 312 W CB 0.080 29.526 29.460 -0.023 0.000 1.126 312 W HN 0.500 nan 8.180 nan 0.000 0.652 313 D N -0.446 120.096 120.400 0.237 0.000 2.117 313 D HA -0.126 4.540 4.640 0.042 0.000 0.198 313 D C 2.349 178.710 176.300 0.101 0.000 0.982 313 D CA 1.721 55.809 54.000 0.147 0.000 0.828 313 D CB -0.735 40.124 40.800 0.099 0.000 0.967 313 D HN 0.294 nan 8.370 nan 0.000 0.464 314 G N 0.796 109.655 108.800 0.098 0.000 2.402 314 G HA2 -0.269 3.716 3.960 0.042 0.000 0.216 314 G HA3 -0.269 3.716 3.960 0.042 0.000 0.216 314 G C 1.467 176.326 174.900 -0.068 0.000 1.162 314 G CA 0.285 45.439 45.100 0.089 0.000 0.777 314 G HN 0.263 nan 8.290 nan 0.000 0.539 315 F N 1.417 121.017 119.950 -0.584 0.000 2.126 315 F HA -0.131 4.423 4.527 0.045 0.000 0.299 315 F C 2.593 178.243 175.800 -0.251 0.000 1.096 315 F CA 1.694 59.013 58.000 -1.135 0.000 1.255 315 F CB -0.238 37.881 39.000 -1.468 0.000 0.997 315 F HN 0.008 nan 8.300 nan 0.000 0.479 316 V N 0.813 120.770 119.914 0.073 0.000 2.295 316 V HA -0.289 3.856 4.120 0.042 0.000 0.246 316 V C 2.405 178.480 176.094 -0.032 0.000 1.049 316 V CA 2.324 64.649 62.300 0.041 0.000 1.024 316 V CB -0.786 31.123 31.823 0.143 0.000 0.648 316 V HN 0.375 nan 8.190 nan 0.000 0.447 317 E N -0.675 119.516 120.200 -0.015 0.000 2.118 317 E HA -0.258 4.117 4.350 0.042 0.000 0.195 317 E C 2.043 178.639 176.600 -0.006 0.000 0.992 317 E CA 1.584 57.986 56.400 0.003 0.000 0.804 317 E CB -0.221 29.494 29.700 0.026 0.000 0.741 317 E HN 0.630 nan 8.360 nan 0.000 0.458 318 F N -0.239 119.554 119.950 -0.261 0.000 2.269 318 F HA -0.149 4.404 4.527 0.045 0.000 0.301 318 F C 1.364 176.827 175.800 -0.562 0.000 1.082 318 F CA 1.232 58.985 58.000 -0.411 0.000 1.360 318 F CB 0.026 38.686 39.000 -0.567 0.000 1.041 318 F HN -0.086 nan 8.300 nan 0.000 0.512 319 F N -1.807 117.985 119.950 -0.263 0.000 2.682 319 F HA 0.151 4.700 4.527 0.037 0.000 0.308 319 F C 1.073 176.789 175.800 -0.139 0.000 1.093 319 F CA -0.243 57.586 58.000 -0.286 0.000 1.244 319 F CB -0.753 38.038 39.000 -0.347 0.000 1.052 319 F HN -0.157 nan 8.300 nan 0.000 0.573 320 H N 1.147 120.179 119.070 -0.063 0.000 3.119 320 H HA 0.114 4.670 4.556 -0.000 0.000 0.334 320 H C -0.043 175.258 175.328 -0.045 0.000 1.042 320 H CA 0.195 56.218 56.048 -0.043 0.000 1.354 320 H CB 1.131 30.864 29.762 -0.048 0.000 1.285 320 H HN 0.116 nan 8.280 nan 0.000 0.601 321 V N 0.000 119.815 119.914 -0.165 0.000 2.409 321 V HA 0.000 4.145 4.120 0.042 0.000 0.244 321 V CA 0.000 62.146 62.300 -0.256 0.000 1.235 321 V CB 0.000 31.780 31.823 -0.072 0.000 1.184 321 V HN 0.000 nan 8.190 nan 0.000 0.556