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 2qn6_1_B DATA FIRST_RESID 176 DATA SEQUENCE KVKMSGLITV RTNEPLGVEK IKEVISKALE NIEQDYESLL NIKIYTIGAP DATA SEQUENCE RYRVDVVGTN PKEASEALNQ IISNLIKIGK EENVDISVVK 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 176 K HA 0.000 nan 4.320 nan 0.000 0.191 176 K C 0.000 176.605 176.600 0.008 0.000 0.988 176 K CA 0.000 56.292 56.287 0.009 0.000 0.838 176 K CB 0.000 32.505 32.500 0.009 0.000 1.064 177 V N 1.035 120.953 119.914 0.008 0.000 2.789 177 V HA 0.521 4.641 4.120 0.000 0.000 0.311 177 V C -0.923 175.174 176.094 0.005 0.000 1.073 177 V CA -0.854 61.449 62.300 0.006 0.000 0.921 177 V CB 2.001 33.826 31.823 0.004 0.000 1.009 177 V HN 0.673 nan 8.190 nan 0.000 0.426 178 K N 4.154 124.557 120.400 0.005 0.000 2.450 178 K HA 0.632 4.952 4.320 0.000 0.000 0.257 178 K C -1.325 175.277 176.600 0.003 0.000 0.953 178 K CA -0.674 55.617 56.287 0.008 0.000 0.844 178 K CB 1.261 33.770 32.500 0.016 0.000 1.103 178 K HN 0.573 nan 8.250 nan 0.000 0.429 179 M N 3.093 122.690 119.600 -0.005 0.000 2.205 179 M HA 0.246 4.726 4.480 0.000 0.000 0.344 179 M C -0.397 175.898 176.300 -0.008 0.000 1.085 179 M CA -0.537 54.755 55.300 -0.013 0.000 1.001 179 M CB 1.178 33.759 32.600 -0.032 0.000 1.626 179 M HN 0.680 nan 8.290 nan 0.000 0.442 180 S N 1.494 117.191 115.700 -0.005 0.000 2.566 180 S HA 0.987 5.457 4.470 0.000 0.000 0.298 180 S C -0.233 174.356 174.600 -0.019 0.000 1.083 180 S CA -0.780 57.418 58.200 -0.005 0.000 0.978 180 S CB 2.392 65.601 63.200 0.015 0.000 1.073 180 S HN 0.863 nan 8.310 nan 0.000 0.491 181 G N 0.221 109.002 108.800 -0.032 0.000 2.563 181 G HA2 0.645 4.605 3.960 0.000 0.000 0.302 181 G HA3 0.645 4.605 3.960 0.000 0.000 0.302 181 G C -2.001 172.872 174.900 -0.046 0.000 1.301 181 G CA -0.754 44.325 45.100 -0.035 0.000 0.965 181 G HN 0.719 nan 8.290 nan 0.000 0.480 182 L N 1.772 122.975 121.223 -0.034 0.000 2.356 182 L HA 0.790 5.130 4.340 0.000 0.000 0.277 182 L C -0.096 176.765 176.870 -0.015 0.000 0.996 182 L CA -0.966 53.853 54.840 -0.034 0.000 0.822 182 L CB 1.328 43.370 42.059 -0.028 0.000 1.256 182 L HN 0.644 nan 8.230 nan 0.000 0.413 183 I N -0.322 120.250 120.570 0.005 0.000 3.239 183 I HA 0.706 4.877 4.170 0.000 0.000 0.314 183 I C -0.871 175.292 176.117 0.076 0.000 1.126 183 I CA -0.598 60.718 61.300 0.025 0.000 0.973 183 I CB 2.581 40.585 38.000 0.006 0.000 1.252 183 I HN 0.405 nan 8.210 nan 0.000 0.463 184 T N 2.244 116.836 114.554 0.064 0.000 2.812 184 T HA 0.644 4.994 4.350 0.000 0.000 0.282 184 T C -0.810 173.932 174.700 0.070 0.000 0.990 184 T CA -0.395 61.760 62.100 0.091 0.000 0.960 184 T CB 1.769 70.665 68.868 0.047 0.000 0.948 184 T HN 0.436 nan 8.240 nan 0.000 0.438 185 V N 5.373 125.362 119.914 0.125 0.000 2.577 185 V HA 0.722 4.842 4.120 0.000 0.000 0.303 185 V C -0.391 175.738 176.094 0.059 0.000 1.042 185 V CA -0.996 61.308 62.300 0.006 0.000 0.872 185 V CB 1.738 33.391 31.823 -0.282 0.000 0.998 185 V HN 0.922 nan 8.190 nan 0.000 0.423 186 R N 1.790 122.299 120.500 0.015 0.000 2.680 186 R HA 0.878 5.219 4.340 0.000 0.000 0.269 186 R C -1.248 175.054 176.300 0.004 0.000 1.026 186 R CA -0.743 55.373 56.100 0.026 0.000 0.889 186 R CB 2.269 32.592 30.300 0.038 0.000 1.241 186 R HN 0.528 nan 8.270 nan 0.000 0.463 187 T N -0.261 114.298 114.554 0.008 0.000 2.932 187 T HA 0.342 4.692 4.350 0.000 0.000 0.318 187 T C -0.864 173.839 174.700 0.006 0.000 1.265 187 T CA -0.710 61.390 62.100 0.001 0.000 1.036 187 T CB 1.507 70.370 68.868 -0.008 0.000 1.209 187 T HN 0.697 nan 8.240 nan 0.000 0.484 188 N N 1.774 120.476 118.700 0.003 0.000 2.205 188 N HA 0.103 4.843 4.740 0.000 0.000 0.201 188 N C -0.171 175.341 175.510 0.003 0.000 1.128 188 N CA -0.183 52.870 53.050 0.005 0.000 0.867 188 N CB 0.565 39.054 38.487 0.004 0.000 0.996 188 N HN 0.601 nan 8.380 nan 0.000 0.503 189 E N 1.468 121.668 120.200 0.001 0.000 2.481 189 E HA -0.017 4.333 4.350 0.000 0.000 0.263 189 E C -1.291 175.310 176.600 0.002 0.000 0.992 189 E CA -1.013 55.387 56.400 -0.001 0.000 0.938 189 E CB 0.725 30.423 29.700 -0.004 0.000 0.933 189 E HN 0.050 nan 8.360 nan 0.000 0.453 190 P HA -0.130 nan 4.420 nan 0.000 0.215 190 P C 1.211 178.513 177.300 0.003 0.000 1.153 190 P CA 1.101 64.203 63.100 0.003 0.000 0.853 190 P CB 0.190 31.891 31.700 0.002 0.000 0.788 191 L N -2.503 118.721 121.223 0.002 0.000 2.478 191 L HA 0.050 4.390 4.340 0.000 0.000 0.223 191 L C 2.025 178.897 176.870 0.004 0.000 1.140 191 L CA 0.620 55.462 54.840 0.002 0.000 0.842 191 L CB -1.441 40.618 42.059 -0.000 0.000 0.953 191 L HN 0.117 nan 8.230 nan 0.000 0.452 192 G N 0.927 109.729 108.800 0.004 0.000 2.684 192 G HA2 -0.479 3.481 3.960 0.000 0.000 0.358 192 G HA3 -0.479 3.481 3.960 0.000 0.000 0.358 192 G C 1.136 176.039 174.900 0.006 0.000 1.164 192 G CA 1.041 46.145 45.100 0.007 0.000 0.935 192 G HN 0.124 nan 8.290 nan 0.000 0.574 193 V N 0.928 120.851 119.914 0.015 0.000 2.469 193 V HA -0.093 4.027 4.120 0.000 0.000 0.251 193 V C 2.730 178.829 176.094 0.007 0.000 1.064 193 V CA 3.201 65.512 62.300 0.019 0.000 1.066 193 V CB -0.278 31.565 31.823 0.033 0.000 0.667 193 V HN 0.660 nan 8.190 nan 0.000 0.461 194 E N -0.361 119.842 120.200 0.005 0.000 2.208 194 E HA -0.120 4.230 4.350 0.000 0.000 0.193 194 E C 2.215 178.811 176.600 -0.007 0.000 0.988 194 E CA 0.778 57.179 56.400 0.001 0.000 0.828 194 E CB -0.122 29.580 29.700 0.003 0.000 0.763 194 E HN 0.320 nan 8.360 nan 0.000 0.478 195 K N -0.031 120.363 120.400 -0.010 0.000 2.103 195 K HA 0.033 4.354 4.320 0.000 0.000 0.204 195 K C 2.084 178.666 176.600 -0.030 0.000 1.052 195 K CA 0.553 56.830 56.287 -0.016 0.000 0.945 195 K CB -0.224 32.268 32.500 -0.014 0.000 0.722 195 K HN 0.253 nan 8.250 nan 0.000 0.443 196 I N 1.012 121.559 120.570 -0.037 0.000 2.226 196 I HA -0.302 3.868 4.170 0.000 0.000 0.245 196 I C 2.082 178.155 176.117 -0.074 0.000 1.100 196 I CA 1.368 62.624 61.300 -0.072 0.000 1.374 196 I CB -0.081 37.867 38.000 -0.086 0.000 1.057 196 I HN 0.110 nan 8.210 nan 0.000 0.413 197 K N 0.334 120.709 120.400 -0.043 0.000 2.097 197 K HA -0.233 4.087 4.320 0.000 0.000 0.205 197 K C 2.042 178.625 176.600 -0.027 0.000 1.050 197 K CA 1.415 57.684 56.287 -0.030 0.000 0.938 197 K CB -0.197 32.299 32.500 -0.008 0.000 0.718 197 K HN 0.345 nan 8.250 nan 0.000 0.442 198 E N 1.043 121.228 120.200 -0.024 0.000 2.077 198 E HA -0.182 4.168 4.350 0.000 0.000 0.193 198 E C 1.926 178.511 176.600 -0.025 0.000 0.989 198 E CA 1.160 57.549 56.400 -0.019 0.000 0.800 198 E CB 0.128 29.819 29.700 -0.015 0.000 0.746 198 E HN 0.027 nan 8.360 nan 0.000 0.452 199 V N 1.258 121.151 119.914 -0.036 0.000 2.295 199 V HA -0.265 3.855 4.120 0.000 0.000 0.246 199 V C 2.426 178.493 176.094 -0.044 0.000 1.049 199 V CA 1.764 64.040 62.300 -0.041 0.000 1.024 199 V CB -0.380 31.410 31.823 -0.054 0.000 0.648 199 V HN 0.330 nan 8.190 nan 0.000 0.447 200 I N 0.896 121.431 120.570 -0.059 0.000 2.179 200 I HA -0.240 3.930 4.170 0.000 0.000 0.242 200 I C 2.685 178.784 176.117 -0.029 0.000 1.088 200 I CA 1.901 63.167 61.300 -0.057 0.000 1.357 200 I CB -0.527 37.426 38.000 -0.077 0.000 1.051 200 I HN 0.470 nan 8.210 nan 0.000 0.409 201 S N 0.474 116.162 115.700 -0.020 0.000 2.399 201 S HA -0.236 4.235 4.470 0.000 0.000 0.231 201 S C 2.003 176.600 174.600 -0.005 0.000 1.022 201 S CA 1.121 59.316 58.200 -0.007 0.000 0.983 201 S CB -0.411 62.788 63.200 -0.003 0.000 0.803 201 S HN 0.358 nan 8.310 nan 0.000 0.480 202 K N 1.425 121.820 120.400 -0.009 0.000 2.148 202 K HA 0.140 4.460 4.320 0.000 0.000 0.204 202 K C 2.154 178.752 176.600 -0.003 0.000 1.050 202 K CA 0.945 57.229 56.287 -0.006 0.000 0.942 202 K CB -0.444 32.050 32.500 -0.009 0.000 0.724 202 K HN 0.488 nan 8.250 nan 0.000 0.446 203 A N 0.249 123.064 122.820 -0.009 0.000 2.067 203 A HA 0.014 4.335 4.320 0.000 0.000 0.217 203 A C 1.766 179.353 177.584 0.005 0.000 1.156 203 A CA 0.767 52.801 52.037 -0.005 0.000 0.683 203 A CB -0.163 18.826 19.000 -0.019 0.000 0.808 203 A HN 0.246 nan 8.150 nan 0.000 0.455 204 L N -0.720 120.506 121.223 0.006 0.000 2.477 204 L HA 0.099 4.439 4.340 0.000 0.000 0.220 204 L C 0.980 177.865 176.870 0.025 0.000 1.106 204 L CA -0.122 54.728 54.840 0.016 0.000 0.851 204 L CB -0.137 41.929 42.059 0.013 0.000 0.994 204 L HN 0.402 nan 8.230 nan 0.000 0.462 205 E N 1.739 121.950 120.200 0.018 0.000 2.652 205 E HA -0.176 4.174 4.350 0.000 0.000 0.255 205 E C 0.017 176.632 176.600 0.026 0.000 0.952 205 E CA 0.362 56.773 56.400 0.019 0.000 0.947 205 E CB -0.035 29.672 29.700 0.012 0.000 0.912 205 E HN 0.313 nan 8.360 nan 0.000 0.489 206 N N 2.524 121.240 118.700 0.026 0.000 2.708 206 N HA -0.286 4.454 4.740 0.000 0.000 0.251 206 N C 0.679 176.218 175.510 0.047 0.000 1.123 206 N CA 0.356 53.422 53.050 0.027 0.000 0.739 206 N CB -0.806 37.690 38.487 0.015 0.000 1.113 206 N HN 0.504 nan 8.380 nan 0.000 0.561 207 I N 1.246 121.858 120.570 0.071 0.000 2.454 207 I HA -0.199 3.971 4.170 0.000 0.000 0.254 207 I C 1.799 178.013 176.117 0.162 0.000 1.156 207 I CA 1.700 63.080 61.300 0.133 0.000 1.433 207 I CB 0.070 38.137 38.000 0.112 0.000 1.082 207 I HN 0.153 nan 8.210 nan 0.000 0.432 208 E N -0.271 119.986 120.200 0.094 0.000 2.152 208 E HA -0.195 4.155 4.350 0.000 0.000 0.192 208 E C 2.044 178.671 176.600 0.045 0.000 0.983 208 E CA 0.958 57.407 56.400 0.082 0.000 0.818 208 E CB -0.517 29.213 29.700 0.051 0.000 0.758 208 E HN 0.579 nan 8.360 nan 0.000 0.467 209 Q N 0.378 120.188 119.800 0.017 0.000 2.297 209 Q HA -0.084 4.256 4.340 0.000 0.000 0.204 209 Q C 1.067 177.017 176.000 -0.083 0.000 0.962 209 Q CA 1.039 56.829 55.803 -0.022 0.000 0.879 209 Q CB 0.188 28.915 28.738 -0.018 0.000 0.947 209 Q HN 0.312 nan 8.270 nan 0.000 0.462 210 D N -0.692 119.638 120.400 -0.117 0.000 2.216 210 D HA -0.048 4.592 4.640 0.000 0.000 0.208 210 D C -0.241 175.641 176.300 -0.696 0.000 0.960 210 D CA 0.987 54.756 54.000 -0.386 0.000 0.861 210 D CB 0.363 40.929 40.800 -0.391 0.000 0.985 210 D HN 0.199 nan 8.370 nan 0.000 0.493 211 Y N 1.078 121.379 120.300 0.002 0.000 2.686 211 Y HA 0.261 4.811 4.550 0.000 0.000 0.331 211 Y C 0.985 176.887 175.900 0.004 0.000 0.996 211 Y CA -0.563 57.539 58.100 0.003 0.000 1.293 211 Y CB 0.933 39.395 38.460 0.004 0.000 1.092 211 Y HN -0.219 nan 8.280 nan 0.000 0.524 212 E N 0.505 120.737 120.200 0.054 0.000 2.401 212 E HA -0.140 4.210 4.350 0.000 0.000 0.199 212 E C 1.536 178.170 176.600 0.056 0.000 1.023 212 E CA 1.300 57.725 56.400 0.042 0.000 0.859 212 E CB 0.212 29.918 29.700 0.010 0.000 0.780 212 E HN 0.624 nan 8.360 nan 0.000 0.523 213 S N 0.113 115.862 115.700 0.081 0.000 2.593 213 S HA 0.081 4.551 4.470 0.000 0.000 0.217 213 S C 0.865 175.501 174.600 0.060 0.000 0.966 213 S CA -0.279 57.960 58.200 0.064 0.000 0.914 213 S CB -0.133 63.107 63.200 0.065 0.000 0.776 213 S HN 0.045 nan 8.310 nan 0.000 0.523 214 L N 1.445 122.714 121.223 0.077 0.000 2.439 214 L HA 0.195 4.536 4.340 0.000 0.000 0.269 214 L C 1.009 177.903 176.870 0.041 0.000 1.179 214 L CA -0.631 54.243 54.840 0.057 0.000 0.828 214 L CB 0.524 42.626 42.059 0.071 0.000 1.106 214 L HN 0.182 nan 8.230 nan 0.000 0.467 215 L N 1.675 122.917 121.223 0.030 0.000 2.445 215 L HA 0.223 4.563 4.340 0.000 0.000 0.207 215 L C 0.154 177.039 176.870 0.024 0.000 1.053 215 L CA 0.884 55.739 54.840 0.025 0.000 0.841 215 L CB -0.757 41.314 42.059 0.020 0.000 1.074 215 L HN 0.908 nan 8.230 nan 0.000 0.479 216 N N -1.442 117.273 118.700 0.025 0.000 3.127 216 N HA 0.504 5.244 4.740 0.000 0.000 0.239 216 N C -1.247 174.281 175.510 0.029 0.000 1.407 216 N CA -0.571 52.495 53.050 0.027 0.000 0.891 216 N CB 1.253 39.754 38.487 0.024 0.000 1.447 216 N HN -0.090 nan 8.380 nan 0.000 0.507 217 I N -0.641 119.950 120.570 0.036 0.000 2.686 217 I HA 0.463 4.633 4.170 0.000 0.000 0.295 217 I C -0.952 175.205 176.117 0.066 0.000 1.114 217 I CA -0.697 60.629 61.300 0.043 0.000 1.038 217 I CB 2.389 40.407 38.000 0.030 0.000 1.238 217 I HN 0.425 nan 8.210 nan 0.000 0.420 218 K N 6.067 126.530 120.400 0.104 0.000 2.443 218 K HA 0.694 5.014 4.320 0.000 0.000 0.252 218 K C -1.425 175.308 176.600 0.221 0.000 0.933 218 K CA -0.525 55.867 56.287 0.176 0.000 0.792 218 K CB 2.809 35.443 32.500 0.223 0.000 1.185 218 K HN 0.438 nan 8.250 nan 0.000 0.425 219 I N 4.297 124.992 120.570 0.207 0.000 2.466 219 I HA 0.434 4.604 4.170 0.000 0.000 0.289 219 I C -1.076 175.186 176.117 0.242 0.000 1.026 219 I CA -0.964 60.403 61.300 0.113 0.000 1.078 219 I CB 1.098 39.119 38.000 0.035 0.000 1.249 219 I HN 0.642 nan 8.210 nan 0.000 0.429 220 Y N 2.237 122.618 120.300 0.136 0.000 2.625 220 Y HA 0.598 5.148 4.550 -0.000 0.000 0.338 220 Y C -0.386 175.606 175.900 0.155 0.000 1.123 220 Y CA -1.238 56.949 58.100 0.145 0.000 1.046 220 Y CB 1.238 39.734 38.460 0.060 0.000 1.299 220 Y HN 0.364 nan 8.280 nan 0.000 0.464 221 T N 2.029 116.673 114.554 0.151 0.000 2.909 221 T HA 0.487 4.837 4.350 0.000 0.000 0.289 221 T C 0.203 174.845 174.700 -0.097 0.000 1.005 221 T CA -0.463 61.444 62.100 -0.322 0.000 1.084 221 T CB 0.224 68.839 68.868 -0.422 0.000 0.975 221 T HN 0.866 nan 8.240 nan 0.000 0.509 222 I N 1.056 121.500 120.570 -0.210 0.000 3.817 222 I HA 0.643 4.814 4.170 0.000 0.000 0.325 222 I C 0.458 176.509 176.117 -0.111 0.000 1.550 222 I CA -0.712 60.550 61.300 -0.062 0.000 1.100 222 I CB 0.181 38.164 38.000 -0.028 0.000 1.216 222 I HN 0.842 nan 8.210 nan 0.000 0.481 223 G N 1.982 110.669 108.800 -0.187 0.000 2.491 223 G HA2 0.235 4.195 3.960 0.000 0.000 0.508 223 G HA3 0.235 4.195 3.960 0.000 0.000 0.508 223 G C -0.014 174.759 174.900 -0.212 0.000 1.143 223 G CA -0.478 44.532 45.100 -0.150 0.000 1.277 223 G HN 0.760 nan 8.290 nan 0.000 0.599 224 A N 3.000 125.665 122.820 -0.258 0.000 2.586 224 A HA 0.548 4.868 4.320 0.000 0.000 0.231 224 A C 0.078 177.617 177.584 -0.076 0.000 1.055 224 A CA 0.330 52.234 52.037 -0.221 0.000 0.756 224 A CB 0.134 19.087 19.000 -0.078 0.000 0.988 224 A HN 0.630 nan 8.150 nan 0.000 0.509 225 P HA 0.068 nan 4.420 nan 0.000 0.253 225 P C -0.160 177.206 177.300 0.111 0.000 1.281 225 P CA 0.424 63.587 63.100 0.105 0.000 0.792 225 P CB 0.072 31.835 31.700 0.105 0.000 1.193 226 R N 0.180 120.606 120.500 -0.123 0.000 2.297 226 R HA 0.496 4.836 4.340 0.000 0.000 0.308 226 R C -0.624 175.454 176.300 -0.369 0.000 1.029 226 R CA -0.366 55.670 56.100 -0.106 0.000 0.929 226 R CB 0.575 30.820 30.300 -0.092 0.000 1.046 226 R HN 0.048 nan 8.270 nan 0.000 0.461 227 Y N 0.478 120.718 120.300 -0.100 0.000 2.576 227 Y HA 0.481 5.031 4.550 0.000 0.000 0.346 227 Y C 0.015 175.759 175.900 -0.261 0.000 1.018 227 Y CA -1.199 56.795 58.100 -0.177 0.000 1.050 227 Y CB 1.819 40.195 38.460 -0.140 0.000 1.280 227 Y HN 0.377 nan 8.280 nan 0.000 0.474 228 R N 0.523 120.806 120.500 -0.362 0.000 2.637 228 R HA 0.838 5.178 4.340 0.000 0.000 0.291 228 R C -2.092 173.961 176.300 -0.413 0.000 0.963 228 R CA -0.677 55.157 56.100 -0.444 0.000 0.901 228 R CB 1.501 31.405 30.300 -0.660 0.000 1.160 228 R HN 0.565 nan 8.270 nan 0.000 0.457 229 V N 4.248 124.053 119.914 -0.182 0.000 2.376 229 V HA 0.306 4.427 4.120 0.000 0.000 0.287 229 V C -1.131 174.947 176.094 -0.026 0.000 1.015 229 V CA -0.748 61.502 62.300 -0.084 0.000 0.834 229 V CB 1.595 33.384 31.823 -0.058 0.000 1.001 229 V HN 0.761 nan 8.190 nan 0.000 0.428 230 D N 3.900 124.326 120.400 0.043 0.000 2.381 230 D HA 0.468 5.108 4.640 0.000 0.000 0.235 230 D C -0.467 175.860 176.300 0.045 0.000 1.068 230 D CA -0.112 53.928 54.000 0.068 0.000 0.832 230 D CB 2.299 43.190 40.800 0.151 0.000 1.101 230 D HN 0.239 nan 8.370 nan 0.000 0.515 231 V N 2.758 122.679 119.914 0.013 0.000 2.370 231 V HA 0.366 4.486 4.120 0.000 0.000 0.283 231 V C 0.169 176.264 176.094 0.002 0.000 1.023 231 V CA -0.718 61.580 62.300 -0.004 0.000 0.857 231 V CB 1.795 33.593 31.823 -0.042 0.000 0.985 231 V HN 0.245 nan 8.190 nan 0.000 0.443 232 V N 4.296 124.216 119.914 0.010 0.000 2.459 232 V HA 0.983 5.103 4.120 0.000 0.000 0.295 232 V C 0.571 176.672 176.094 0.012 0.000 1.029 232 V CA 0.166 62.473 62.300 0.012 0.000 0.874 232 V CB 1.413 33.246 31.823 0.018 0.000 0.985 232 V HN 1.046 nan 8.190 nan 0.000 0.438 233 G N 2.137 110.944 108.800 0.011 0.000 2.619 233 G HA2 0.504 4.464 3.960 0.000 0.000 0.305 233 G HA3 0.504 4.464 3.960 0.000 0.000 0.305 233 G C 0.231 175.141 174.900 0.017 0.000 1.330 233 G CA 0.358 45.469 45.100 0.017 0.000 0.789 233 G HN 0.645 nan 8.290 nan 0.000 0.487 234 T N -2.386 112.182 114.554 0.022 0.000 3.069 234 T HA 0.275 4.626 4.350 0.000 0.000 0.252 234 T C 0.458 175.170 174.700 0.021 0.000 1.053 234 T CA 0.052 62.164 62.100 0.020 0.000 0.964 234 T CB 0.015 68.895 68.868 0.020 0.000 1.005 234 T HN 0.413 nan 8.240 nan 0.000 0.532 235 N N 1.392 120.108 118.700 0.025 0.000 2.491 235 N HA 0.270 5.010 4.740 0.000 0.000 0.274 235 N C -2.575 172.947 175.510 0.020 0.000 1.023 235 N CA -1.817 51.250 53.050 0.027 0.000 0.902 235 N CB 2.535 41.047 38.487 0.042 0.000 1.267 235 N HN -0.181 nan 8.380 nan 0.000 0.503 236 P HA -0.201 nan 4.420 nan 0.000 0.216 236 P C 1.206 178.507 177.300 0.001 0.000 1.157 236 P CA 1.525 64.627 63.100 0.004 0.000 0.880 236 P CB 0.398 32.102 31.700 0.006 0.000 0.791 237 K N -0.044 120.364 120.400 0.014 0.000 2.026 237 K HA -0.171 4.149 4.320 0.000 0.000 0.208 237 K C 2.084 178.697 176.600 0.022 0.000 1.048 237 K CA 1.402 57.700 56.287 0.019 0.000 0.929 237 K CB -0.285 32.235 32.500 0.033 0.000 0.713 237 K HN 0.054 nan 8.250 nan 0.000 0.439 238 E N 0.000 120.233 120.200 0.055 0.000 2.110 238 E HA -0.200 4.150 4.350 0.000 0.000 0.193 238 E C 1.965 178.509 176.600 -0.094 0.000 0.988 238 E CA 1.038 57.498 56.400 0.100 0.000 0.804 238 E CB -0.091 29.725 29.700 0.194 0.000 0.745 238 E HN 0.445 nan 8.360 nan 0.000 0.458 239 A N 1.633 124.414 122.820 -0.065 0.000 1.877 239 A HA -0.201 4.119 4.320 0.000 0.000 0.216 239 A C 2.397 179.892 177.584 -0.147 0.000 1.186 239 A CA 2.157 54.131 52.037 -0.105 0.000 0.620 239 A CB -0.624 18.349 19.000 -0.046 0.000 0.822 239 A HN 0.345 nan 8.150 nan 0.000 0.443 240 S N -0.203 115.436 115.700 -0.101 0.000 2.423 240 S HA -0.135 4.335 4.470 0.000 0.000 0.231 240 S C 1.601 176.119 174.600 -0.136 0.000 1.014 240 S CA 1.279 59.422 58.200 -0.094 0.000 0.965 240 S CB -0.399 62.771 63.200 -0.050 0.000 0.785 240 S HN 0.674 nan 8.310 nan 0.000 0.495 241 E N 1.663 121.754 120.200 -0.181 0.000 2.072 241 E HA 0.040 4.390 4.350 0.000 0.000 0.190 241 E C 2.429 178.746 176.600 -0.472 0.000 0.982 241 E CA 0.894 57.168 56.400 -0.210 0.000 0.803 241 E CB -0.352 29.317 29.700 -0.052 0.000 0.755 241 E HN 0.696 nan 8.360 nan 0.000 0.453 242 A N 1.389 123.713 122.820 -0.826 0.000 1.898 242 A HA -0.151 4.169 4.320 0.000 0.000 0.216 242 A C 2.162 179.545 177.584 -0.335 0.000 1.181 242 A CA 0.873 52.397 52.037 -0.855 0.000 0.620 242 A CB -0.486 18.059 19.000 -0.758 0.000 0.819 242 A HN 0.213 nan 8.150 nan 0.000 0.442 243 L N 0.653 121.735 121.223 -0.234 0.000 2.012 243 L HA -0.189 4.151 4.340 0.000 0.000 0.210 243 L C 1.745 178.554 176.870 -0.101 0.000 1.073 243 L CA 2.582 57.345 54.840 -0.128 0.000 0.748 243 L CB -1.012 40.990 42.059 -0.094 0.000 0.891 243 L HN 0.407 nan 8.230 nan 0.000 0.431 244 N N -0.864 117.773 118.700 -0.104 0.000 2.188 244 N HA -0.207 4.533 4.740 0.000 0.000 0.184 244 N C 1.791 177.274 175.510 -0.045 0.000 1.018 244 N CA 1.303 54.316 53.050 -0.062 0.000 0.858 244 N CB -0.226 38.232 38.487 -0.048 0.000 0.989 244 N HN 0.551 nan 8.380 nan 0.000 0.426 245 Q N 0.271 120.037 119.800 -0.057 0.000 2.123 245 Q HA -0.014 4.326 4.340 0.000 0.000 0.199 245 Q C 1.779 177.776 176.000 -0.005 0.000 0.966 245 Q CA 0.867 56.670 55.803 0.000 0.000 0.845 245 Q CB 0.057 28.836 28.738 0.070 0.000 0.907 245 Q HN 0.412 nan 8.270 nan 0.000 0.439 246 I N 0.365 120.915 120.570 -0.033 0.000 2.202 246 I HA -0.293 3.877 4.170 0.000 0.000 0.242 246 I C 2.198 178.298 176.117 -0.029 0.000 1.091 246 I CA 1.015 62.300 61.300 -0.026 0.000 1.368 246 I CB -0.223 37.753 38.000 -0.039 0.000 1.058 246 I HN 0.266 nan 8.210 nan 0.000 0.410 247 I N -0.102 120.447 120.570 -0.035 0.000 2.286 247 I HA -0.307 3.863 4.170 0.000 0.000 0.248 247 I C 2.772 178.875 176.117 -0.024 0.000 1.115 247 I CA 1.261 62.541 61.300 -0.033 0.000 1.392 247 I CB -0.277 37.703 38.000 -0.033 0.000 1.065 247 I HN 0.206 nan 8.210 nan 0.000 0.418 248 S N 0.815 116.505 115.700 -0.017 0.000 2.368 248 S HA -0.188 4.282 4.470 0.000 0.000 0.224 248 S C 1.706 176.301 174.600 -0.008 0.000 1.029 248 S CA 1.838 60.033 58.200 -0.009 0.000 0.988 248 S CB -0.443 62.758 63.200 0.000 0.000 0.838 248 S HN 0.481 nan 8.310 nan 0.000 0.462 249 N N 0.561 119.257 118.700 -0.006 0.000 2.166 249 N HA -0.031 4.710 4.740 0.000 0.000 0.186 249 N C 1.776 177.276 175.510 -0.017 0.000 1.019 249 N CA 1.295 54.342 53.050 -0.005 0.000 0.856 249 N CB -0.221 38.266 38.487 0.001 0.000 0.993 249 N HN 0.333 nan 8.380 nan 0.000 0.426 250 L N 0.970 122.178 121.223 -0.026 0.000 2.017 250 L HA -0.159 4.181 4.340 0.000 0.000 0.208 250 L C 2.219 179.068 176.870 -0.036 0.000 1.073 250 L CA 1.074 55.891 54.840 -0.039 0.000 0.745 250 L CB -0.403 41.625 42.059 -0.053 0.000 0.894 250 L HN 0.200 nan 8.230 nan 0.000 0.432 251 I N -0.165 120.388 120.570 -0.029 0.000 2.142 251 I HA -0.334 3.836 4.170 0.000 0.000 0.240 251 I C 2.741 178.847 176.117 -0.019 0.000 1.078 251 I CA 1.489 62.775 61.300 -0.024 0.000 1.343 251 I CB -0.426 37.563 38.000 -0.018 0.000 1.046 251 I HN 0.287 nan 8.210 nan 0.000 0.405 252 K N 1.799 122.190 120.400 -0.014 0.000 2.009 252 K HA -0.199 4.121 4.320 0.000 0.000 0.210 252 K C 2.116 178.709 176.600 -0.012 0.000 1.049 252 K CA 1.830 58.111 56.287 -0.011 0.000 0.929 252 K CB -0.206 32.291 32.500 -0.006 0.000 0.714 252 K HN 0.258 nan 8.250 nan 0.000 0.440 253 I N 0.845 121.407 120.570 -0.015 0.000 2.394 253 I HA -0.139 4.032 4.170 0.000 0.000 0.251 253 I C 2.454 178.559 176.117 -0.021 0.000 1.136 253 I CA 1.101 62.392 61.300 -0.016 0.000 1.425 253 I CB -0.460 37.530 38.000 -0.017 0.000 1.079 253 I HN 0.432 nan 8.210 nan 0.000 0.425 254 G N 0.858 109.642 108.800 -0.026 0.000 2.402 254 G HA2 -0.205 3.755 3.960 0.000 0.000 0.216 254 G HA3 -0.205 3.755 3.960 0.000 0.000 0.216 254 G C 1.723 176.610 174.900 -0.022 0.000 1.162 254 G CA 0.374 45.456 45.100 -0.030 0.000 0.777 254 G HN 0.292 nan 8.290 nan 0.000 0.539 255 K N 0.172 120.562 120.400 -0.017 0.000 2.147 255 K HA -0.058 4.262 4.320 0.000 0.000 0.205 255 K C 2.368 178.961 176.600 -0.011 0.000 1.049 255 K CA 1.146 57.425 56.287 -0.013 0.000 0.936 255 K CB -0.070 32.424 32.500 -0.010 0.000 0.722 255 K HN 0.381 nan 8.250 nan 0.000 0.446 256 E N 0.429 120.622 120.200 -0.012 0.000 2.072 256 E HA -0.127 4.223 4.350 0.000 0.000 0.191 256 E C 0.895 177.489 176.600 -0.010 0.000 0.985 256 E CA 0.827 57.221 56.400 -0.010 0.000 0.801 256 E CB 0.304 29.998 29.700 -0.009 0.000 0.750 256 E HN 0.180 nan 8.360 nan 0.000 0.452 257 E N 0.416 120.608 120.200 -0.013 0.000 2.437 257 E HA 0.084 4.434 4.350 0.000 0.000 0.195 257 E C -0.728 175.864 176.600 -0.014 0.000 1.029 257 E CA -0.150 56.242 56.400 -0.013 0.000 0.948 257 E CB -0.208 29.482 29.700 -0.016 0.000 1.082 257 E HN 0.281 nan 8.360 nan 0.000 0.456 258 N N 0.102 118.795 118.700 -0.012 0.000 2.725 258 N HA -0.154 4.586 4.740 0.000 0.000 0.251 258 N C -1.036 174.465 175.510 -0.014 0.000 1.031 258 N CA 0.079 53.123 53.050 -0.011 0.000 0.720 258 N CB -0.743 37.739 38.487 -0.008 0.000 0.930 258 N HN -0.079 nan 8.380 nan 0.000 0.543 259 V N 0.705 120.607 119.914 -0.020 0.000 2.376 259 V HA 0.176 4.297 4.120 0.000 0.000 0.287 259 V C -0.036 176.042 176.094 -0.028 0.000 1.015 259 V CA -0.626 61.657 62.300 -0.028 0.000 0.834 259 V CB 1.719 33.516 31.823 -0.043 0.000 1.001 259 V HN 0.128 nan 8.190 nan 0.000 0.428 260 D N 5.226 125.614 120.400 -0.020 0.000 2.338 260 D HA 0.388 5.028 4.640 0.000 0.000 0.255 260 D C -0.476 175.812 176.300 -0.020 0.000 1.237 260 D CA 0.331 54.322 54.000 -0.015 0.000 0.883 260 D CB 0.446 41.243 40.800 -0.005 0.000 1.087 260 D HN 0.439 nan 8.370 nan 0.000 0.485 261 I N 2.657 123.212 120.570 -0.025 0.000 2.498 261 I HA 0.329 4.499 4.170 0.000 0.000 0.290 261 I C -0.140 175.965 176.117 -0.019 0.000 1.032 261 I CA -0.638 60.644 61.300 -0.030 0.000 1.073 261 I CB 1.850 39.819 38.000 -0.051 0.000 1.251 261 I HN 0.353 nan 8.210 nan 0.000 0.426 262 S N 4.503 120.197 115.700 -0.010 0.000 2.607 262 S HA 0.677 5.147 4.470 0.000 0.000 0.273 262 S C -0.968 173.629 174.600 -0.005 0.000 1.148 262 S CA -0.814 57.381 58.200 -0.007 0.000 0.833 262 S CB 1.914 65.112 63.200 -0.003 0.000 1.130 262 S HN 0.209 nan 8.310 nan 0.000 0.470 263 V N 2.120 122.030 119.914 -0.007 0.000 2.546 263 V HA 0.492 4.612 4.120 0.000 0.000 0.284 263 V C 0.356 176.447 176.094 -0.004 0.000 1.050 263 V CA -0.438 61.858 62.300 -0.007 0.000 0.981 263 V CB 1.234 33.051 31.823 -0.011 0.000 0.990 263 V HN 0.953 nan 8.190 nan 0.000 0.474 264 V N 1.913 121.825 119.914 -0.003 0.000 2.481 264 V HA 0.858 4.978 4.120 0.000 0.000 0.286 264 V C 0.242 176.333 176.094 -0.005 0.000 1.042 264 V CA -0.675 61.623 62.300 -0.003 0.000 0.928 264 V CB 0.630 32.451 31.823 -0.002 0.000 0.986 264 V HN 0.961 nan 8.190 nan 0.000 0.462 265 K N 0.000 120.397 120.400 -0.004 0.000 2.780 265 K HA 0.000 4.320 4.320 0.000 0.000 0.191 265 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 265 K CB 0.000 32.498 32.500 -0.004 0.000 1.064 265 K HN 0.000 nan 8.250 nan 0.000 0.543