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 1yv0_1_T DATA FIRST_RESID 164 DATA SEQUENCE LAKADQKRGK KQTARETKKK VLAERRKPLN IDHLNEDKLR DKAKELWDWL DATA SEQUENCE YQLQTEKYDF AEQIKRKKYE IVTLRNRIDQ AQKHS 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 164 L HA 0.000 nan 4.340 nan 0.000 0.249 164 L C 0.000 176.868 176.870 -0.003 0.000 1.165 164 L CA 0.000 54.839 54.840 -0.003 0.000 0.813 164 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 165 A N -0.641 122.177 122.820 -0.003 0.000 2.239 165 A HA -0.011 4.309 4.320 0.000 0.000 0.209 165 A C 1.822 179.403 177.584 -0.004 0.000 1.171 165 A CA 1.151 53.185 52.037 -0.004 0.000 0.768 165 A CB -0.280 18.717 19.000 -0.004 0.000 0.790 165 A HN 0.154 nan 8.150 nan 0.000 0.478 166 K N -0.685 119.713 120.400 -0.004 0.000 2.373 166 K HA 0.386 4.706 4.320 0.000 0.000 0.202 166 K C 0.668 177.266 176.600 -0.004 0.000 1.025 166 K CA 0.738 57.023 56.287 -0.004 0.000 1.115 166 K CB 0.307 32.804 32.500 -0.004 0.000 0.858 166 K HN 0.351 nan 8.250 nan 0.000 0.525 167 A N 0.140 122.958 122.820 -0.003 0.000 2.603 167 A HA 0.191 4.511 4.320 0.000 0.000 0.277 167 A C 0.470 178.052 177.584 -0.002 0.000 1.158 167 A CA -0.125 51.910 52.037 -0.003 0.000 0.962 167 A CB 0.430 19.429 19.000 -0.002 0.000 1.189 167 A HN 0.086 nan 8.150 nan 0.000 0.552 168 D N -2.000 118.398 120.400 -0.003 0.000 2.345 168 D HA 0.062 4.702 4.640 0.000 0.000 0.290 168 D C 1.623 177.921 176.300 -0.003 0.000 1.107 168 D CA 0.423 54.421 54.000 -0.003 0.000 0.836 168 D CB 0.585 41.383 40.800 -0.002 0.000 1.406 168 D HN 0.163 nan 8.370 nan 0.000 0.532 169 Q N 0.550 120.348 119.800 -0.004 0.000 2.019 169 Q HA 0.042 4.382 4.340 0.000 0.000 0.195 169 Q C 1.793 177.790 176.000 -0.005 0.000 0.981 169 Q CA 0.593 56.394 55.803 -0.005 0.000 0.832 169 Q CB -0.278 28.457 28.738 -0.005 0.000 0.902 169 Q HN 0.154 nan 8.270 nan 0.000 0.461 170 K N 0.774 121.171 120.400 -0.005 0.000 2.362 170 K HA -0.081 4.239 4.320 0.000 0.000 0.200 170 K C 1.898 178.495 176.600 -0.004 0.000 1.046 170 K CA 0.770 57.054 56.287 -0.005 0.000 0.952 170 K CB 0.193 32.690 32.500 -0.006 0.000 0.753 170 K HN -0.033 nan 8.250 nan 0.000 0.466 171 R N -0.920 119.578 120.500 -0.004 0.000 2.128 171 R HA 0.055 4.395 4.340 0.000 0.000 0.211 171 R C 1.730 178.028 176.300 -0.003 0.000 1.067 171 R CA 0.883 56.981 56.100 -0.003 0.000 1.010 171 R CB 0.203 30.502 30.300 -0.002 0.000 0.922 171 R HN 0.227 nan 8.270 nan 0.000 0.457 172 G N -0.403 108.395 108.800 -0.003 0.000 3.383 172 G HA2 0.018 3.978 3.960 0.000 0.000 0.251 172 G HA3 0.018 3.978 3.960 0.000 0.000 0.251 172 G C 0.693 175.591 174.900 -0.003 0.000 1.203 172 G CA -0.061 45.038 45.100 -0.002 0.000 0.852 172 G HN 0.163 nan 8.290 nan 0.000 0.531 173 K N -0.515 119.883 120.400 -0.004 0.000 2.424 173 K HA 0.174 4.494 4.320 0.000 0.000 0.200 173 K C 1.960 178.557 176.600 -0.005 0.000 1.279 173 K CA -0.250 56.034 56.287 -0.005 0.000 0.918 173 K CB 0.269 32.765 32.500 -0.006 0.000 1.287 173 K HN -0.090 nan 8.250 nan 0.000 0.502 174 K N 1.185 121.582 120.400 -0.005 0.000 2.103 174 K HA -0.122 4.198 4.320 0.000 0.000 0.204 174 K C 2.065 178.663 176.600 -0.003 0.000 1.052 174 K CA 1.229 57.513 56.287 -0.005 0.000 0.945 174 K CB 0.159 32.656 32.500 -0.005 0.000 0.722 174 K HN 0.067 nan 8.250 nan 0.000 0.443 175 Q N 0.694 120.493 119.800 -0.002 0.000 2.172 175 Q HA -0.052 4.288 4.340 0.000 0.000 0.200 175 Q C 1.502 177.502 176.000 0.000 0.000 0.964 175 Q CA 1.582 57.385 55.803 -0.000 0.000 0.855 175 Q CB -0.017 28.721 28.738 -0.000 0.000 0.918 175 Q HN 0.128 nan 8.270 nan 0.000 0.444 176 T N -0.219 114.334 114.554 -0.001 0.000 3.007 176 T HA 0.019 4.369 4.350 0.000 0.000 0.270 176 T C 1.407 176.107 174.700 -0.001 0.000 1.107 176 T CA 0.855 62.955 62.100 -0.001 0.000 1.118 176 T CB -0.120 68.747 68.868 -0.002 0.000 0.889 176 T HN 0.423 nan 8.240 nan 0.000 0.506 177 A N 1.274 124.093 122.820 -0.002 0.000 1.984 177 A HA 0.180 4.500 4.320 0.000 0.000 0.214 177 A C 2.200 179.784 177.584 0.000 0.000 1.173 177 A CA 0.702 52.738 52.037 -0.002 0.000 0.673 177 A CB -0.328 18.669 19.000 -0.006 0.000 0.830 177 A HN 0.368 nan 8.150 nan 0.000 0.453 178 R N 0.672 121.173 120.500 0.001 0.000 2.088 178 R HA -0.196 4.144 4.340 0.000 0.000 0.232 178 R C 2.045 178.349 176.300 0.006 0.000 1.136 178 R CA 2.153 58.255 56.100 0.004 0.000 0.926 178 R CB -0.394 29.908 30.300 0.003 0.000 0.837 178 R HN 0.667 nan 8.270 nan 0.000 0.429 179 E N -0.507 119.697 120.200 0.006 0.000 2.038 179 E HA -0.188 4.162 4.350 0.000 0.000 0.195 179 E C 1.973 178.579 176.600 0.009 0.000 1.000 179 E CA 1.722 58.127 56.400 0.008 0.000 0.803 179 E CB -0.502 29.202 29.700 0.007 0.000 0.750 179 E HN 0.325 nan 8.360 nan 0.000 0.448 180 T N 0.851 115.409 114.554 0.008 0.000 2.996 180 T HA -0.150 4.200 4.350 0.000 0.000 0.271 180 T C 1.608 176.314 174.700 0.011 0.000 1.126 180 T CA 1.451 63.556 62.100 0.009 0.000 1.103 180 T CB -0.067 68.805 68.868 0.005 0.000 0.870 180 T HN 0.176 nan 8.240 nan 0.000 0.528 181 K N 0.650 121.056 120.400 0.010 0.000 2.102 181 K HA 0.141 4.461 4.320 0.000 0.000 0.208 181 K C 2.300 178.910 176.600 0.016 0.000 1.027 181 K CA 0.455 56.749 56.287 0.012 0.000 0.958 181 K CB -0.082 32.423 32.500 0.008 0.000 0.819 181 K HN -0.028 nan 8.250 nan 0.000 0.453 182 K N 1.311 121.720 120.400 0.015 0.000 2.211 182 K HA -0.215 4.105 4.320 0.000 0.000 0.204 182 K C 2.094 178.705 176.600 0.020 0.000 1.047 182 K CA 1.587 57.885 56.287 0.017 0.000 0.935 182 K CB 0.014 32.522 32.500 0.014 0.000 0.728 182 K HN 0.109 nan 8.250 nan 0.000 0.452 183 K N 0.420 120.831 120.400 0.019 0.000 1.973 183 K HA -0.090 4.230 4.320 0.000 0.000 0.210 183 K C 1.243 177.859 176.600 0.026 0.000 1.045 183 K CA 1.473 57.772 56.287 0.021 0.000 0.937 183 K CB -0.049 32.462 32.500 0.017 0.000 0.721 183 K HN -0.052 nan 8.250 nan 0.000 0.438 184 V N 2.303 122.234 119.914 0.028 0.000 3.442 184 V HA -0.103 4.017 4.120 0.000 0.000 0.278 184 V C 1.370 177.489 176.094 0.041 0.000 1.215 184 V CA 0.962 63.283 62.300 0.036 0.000 1.227 184 V CB -0.727 31.117 31.823 0.037 0.000 0.987 184 V HN 0.342 nan 8.190 nan 0.000 0.468 185 L N -0.506 120.739 121.223 0.038 0.000 2.730 185 L HA 0.382 4.722 4.340 0.000 0.000 0.236 185 L C 2.029 178.925 176.870 0.044 0.000 1.061 185 L CA 0.682 55.547 54.840 0.041 0.000 0.898 185 L CB -0.026 42.053 42.059 0.034 0.000 1.270 185 L HN 0.244 nan 8.230 nan 0.000 0.500 186 A N 0.446 123.289 122.820 0.037 0.000 2.412 186 A HA 0.075 4.395 4.320 0.000 0.000 0.253 186 A C 1.323 178.929 177.584 0.036 0.000 1.334 186 A CA 0.220 52.277 52.037 0.034 0.000 0.929 186 A CB -0.509 18.506 19.000 0.026 0.000 0.983 186 A HN 0.553 nan 8.150 nan 0.000 0.508 187 E N -1.413 118.815 120.200 0.047 0.000 2.564 187 E HA 0.106 4.456 4.350 0.000 0.000 0.203 187 E C 1.471 178.111 176.600 0.067 0.000 0.867 187 E CA -0.419 56.009 56.400 0.047 0.000 1.250 187 E CB -0.152 29.575 29.700 0.045 0.000 1.215 187 E HN 0.346 nan 8.360 nan 0.000 0.566 188 R N 1.135 121.696 120.500 0.101 0.000 2.319 188 R HA 0.154 4.494 4.340 0.000 0.000 0.204 188 R C 0.788 177.192 176.300 0.174 0.000 0.954 188 R CA 0.012 56.218 56.100 0.178 0.000 1.066 188 R CB 0.069 30.501 30.300 0.220 0.000 0.991 188 R HN -0.011 nan 8.270 nan 0.000 0.486 189 R N 1.672 122.233 120.500 0.102 0.000 2.937 189 R HA 0.096 4.437 4.340 0.000 0.000 0.264 189 R C -0.943 175.387 176.300 0.051 0.000 1.334 189 R CA -0.361 55.789 56.100 0.082 0.000 1.516 189 R CB 0.207 30.544 30.300 0.062 0.000 1.187 189 R HN -0.096 nan 8.270 nan 0.000 0.609 190 K N 4.690 125.112 120.400 0.038 0.000 2.307 190 K HA 0.134 4.454 4.320 0.000 0.000 0.285 190 K C -1.839 174.768 176.600 0.012 0.000 1.073 190 K CA -1.261 55.029 56.287 0.004 0.000 0.996 190 K CB 0.122 32.598 32.500 -0.040 0.000 0.994 190 K HN 0.406 nan 8.250 nan 0.000 0.452 191 P HA -0.172 nan 4.420 nan 0.000 0.259 191 P C -0.327 176.983 177.300 0.016 0.000 1.155 191 P CA 0.331 63.441 63.100 0.017 0.000 0.759 191 P CB 0.533 32.240 31.700 0.012 0.000 0.753 192 L N 3.432 124.670 121.223 0.024 0.000 2.617 192 L HA -0.054 4.286 4.340 0.000 0.000 0.282 192 L C 1.837 178.723 176.870 0.025 0.000 1.174 192 L CA 0.099 54.955 54.840 0.027 0.000 1.016 192 L CB -0.608 41.472 42.059 0.035 0.000 1.337 192 L HN 0.494 nan 8.230 nan 0.000 0.460 193 N N 3.727 122.439 118.700 0.020 0.000 2.187 193 N HA -0.070 4.670 4.740 0.000 0.000 0.190 193 N C 0.842 176.369 175.510 0.029 0.000 1.052 193 N CA 0.307 53.368 53.050 0.019 0.000 0.863 193 N CB 0.142 38.635 38.487 0.010 0.000 1.041 193 N HN 0.324 nan 8.380 nan 0.000 0.447 194 I N 2.596 123.181 120.570 0.025 0.000 3.683 194 I HA -0.137 4.033 4.170 0.000 0.000 0.302 194 I C -0.873 175.276 176.117 0.054 0.000 1.225 194 I CA 1.074 62.394 61.300 0.033 0.000 1.536 194 I CB -2.173 35.840 38.000 0.022 0.000 1.561 194 I HN 0.325 nan 8.210 nan 0.000 0.666 195 D N 5.497 125.946 120.400 0.082 0.000 2.469 195 D HA 0.408 5.048 4.640 0.000 0.000 0.251 195 D C -0.355 176.102 176.300 0.263 0.000 1.173 195 D CA -0.314 53.783 54.000 0.162 0.000 0.882 195 D CB 0.608 41.498 40.800 0.149 0.000 1.129 195 D HN 0.375 nan 8.370 nan 0.000 0.549 196 H N 0.781 119.854 119.070 0.005 0.000 3.398 196 H HA -0.150 4.407 4.556 0.000 0.000 0.352 196 H C -0.405 174.924 175.328 0.002 0.000 1.083 196 H CA 0.130 56.180 56.048 0.004 0.000 1.109 196 H CB -0.910 28.854 29.762 0.003 0.000 1.546 196 H HN 0.385 nan 8.280 nan 0.000 0.385 197 L N 1.803 123.067 121.223 0.068 0.000 2.376 197 L HA 0.375 4.715 4.340 0.000 0.000 0.153 197 L C 0.406 177.288 176.870 0.019 0.000 1.272 197 L CA 0.819 55.686 54.840 0.044 0.000 1.005 197 L CB 0.491 42.570 42.059 0.033 0.000 2.027 197 L HN 0.530 nan 8.230 nan 0.000 0.495 198 N N -2.205 116.497 118.700 0.003 0.000 2.774 198 N HA 0.260 5.001 4.740 0.000 0.000 0.264 198 N C 0.083 175.582 175.510 -0.017 0.000 1.415 198 N CA -0.282 52.765 53.050 -0.005 0.000 0.815 198 N CB 1.445 39.931 38.487 -0.002 0.000 1.514 198 N HN 0.030 nan 8.380 nan 0.000 0.523 199 E N -0.405 119.784 120.200 -0.018 0.000 2.079 199 E HA -0.046 4.304 4.350 0.000 0.000 0.191 199 E C -0.377 176.212 176.600 -0.018 0.000 0.961 199 E CA 0.947 57.333 56.400 -0.023 0.000 0.823 199 E CB 0.014 29.700 29.700 -0.023 0.000 0.789 199 E HN 0.729 nan 8.360 nan 0.000 0.459 200 D N 0.344 120.736 120.400 -0.014 0.000 2.538 200 D HA -0.010 4.630 4.640 0.000 0.000 0.234 200 D C 1.164 177.459 176.300 -0.008 0.000 1.191 200 D CA 0.023 54.016 54.000 -0.012 0.000 0.828 200 D CB 0.428 41.221 40.800 -0.012 0.000 0.981 200 D HN -0.150 nan 8.370 nan 0.000 0.490 201 K N 0.704 121.100 120.400 -0.007 0.000 2.063 201 K HA 0.005 4.325 4.320 0.000 0.000 0.204 201 K C 1.812 178.414 176.600 0.002 0.000 1.039 201 K CA 0.260 56.546 56.287 -0.002 0.000 0.957 201 K CB -0.279 32.221 32.500 -0.001 0.000 0.764 201 K HN 0.134 nan 8.250 nan 0.000 0.447 202 L N 2.054 123.278 121.223 0.002 0.000 2.171 202 L HA -0.280 4.060 4.340 0.000 0.000 0.216 202 L C 2.257 179.133 176.870 0.009 0.000 1.084 202 L CA 1.568 56.413 54.840 0.008 0.000 0.771 202 L CB -1.450 40.609 42.059 0.001 0.000 0.890 202 L HN 0.219 nan 8.230 nan 0.000 0.437 203 R N 1.131 121.631 120.500 -0.001 0.000 2.513 203 R HA -0.236 4.104 4.340 0.000 0.000 0.184 203 R C 1.941 178.243 176.300 0.002 0.000 0.867 203 R CA 1.858 57.954 56.100 -0.007 0.000 0.885 203 R CB -1.407 28.886 30.300 -0.011 0.000 0.651 203 R HN 0.541 nan 8.270 nan 0.000 0.489 204 D N 0.702 121.104 120.400 0.003 0.000 2.191 204 D HA -0.276 4.364 4.640 0.000 0.000 0.190 204 D C 1.662 177.985 176.300 0.038 0.000 1.007 204 D CA 2.116 56.125 54.000 0.015 0.000 0.865 204 D CB -0.297 40.510 40.800 0.011 0.000 0.929 204 D HN 0.211 nan 8.370 nan 0.000 0.447 205 K N 1.523 121.943 120.400 0.033 0.000 1.987 205 K HA -0.143 4.177 4.320 0.000 0.000 0.216 205 K C 2.146 178.796 176.600 0.083 0.000 1.051 205 K CA 2.398 58.714 56.287 0.048 0.000 0.942 205 K CB -1.193 31.325 32.500 0.030 0.000 0.722 205 K HN 0.180 nan 8.250 nan 0.000 0.444 206 A N 1.035 123.898 122.820 0.072 0.000 1.940 206 A HA -0.302 4.018 4.320 0.000 0.000 0.221 206 A C 1.909 179.605 177.584 0.187 0.000 1.190 206 A CA 3.047 55.145 52.037 0.102 0.000 0.647 206 A CB -0.845 18.186 19.000 0.053 0.000 0.821 206 A HN 0.664 nan 8.150 nan 0.000 0.457 207 K N 0.012 120.505 120.400 0.155 0.000 2.459 207 K HA 0.109 4.429 4.320 0.000 0.000 0.193 207 K C 1.229 178.073 176.600 0.406 0.000 1.030 207 K CA 1.311 57.758 56.287 0.266 0.000 1.026 207 K CB -0.028 32.498 32.500 0.044 0.000 0.809 207 K HN 0.622 nan 8.250 nan 0.000 0.504 208 E N 1.067 121.414 120.200 0.245 0.000 2.030 208 E HA 0.026 4.376 4.350 0.000 0.000 0.189 208 E C 1.789 178.517 176.600 0.213 0.000 0.974 208 E CA 0.853 57.368 56.400 0.192 0.000 0.807 208 E CB -0.262 29.495 29.700 0.095 0.000 0.771 208 E HN 0.129 nan 8.360 nan 0.000 0.451 209 L N 0.247 121.580 121.223 0.184 0.000 2.081 209 L HA -0.199 4.141 4.340 0.000 0.000 0.212 209 L C 2.406 179.422 176.870 0.243 0.000 1.080 209 L CA 1.355 56.306 54.840 0.184 0.000 0.754 209 L CB -0.480 41.669 42.059 0.151 0.000 0.893 209 L HN 0.306 nan 8.230 nan 0.000 0.433 210 W N 1.590 122.963 121.300 0.122 0.000 2.353 210 W HA -0.215 4.445 4.660 0.000 0.000 0.319 210 W C 2.154 178.776 176.519 0.172 0.000 1.207 210 W CA 1.888 59.308 57.345 0.125 0.000 1.291 210 W CB -0.370 29.140 29.460 0.083 0.000 1.159 210 W HN 0.115 nan 8.180 nan 0.000 0.478 211 D N -0.775 119.786 120.400 0.268 0.000 2.170 211 D HA -0.323 4.317 4.640 0.000 0.000 0.193 211 D C 1.931 178.192 176.300 -0.064 0.000 1.004 211 D CA 2.388 56.382 54.000 -0.010 0.000 0.860 211 D CB -0.739 40.196 40.800 0.225 0.000 0.931 211 D HN 0.324 nan 8.370 nan 0.000 0.448 212 W N 0.637 121.855 121.300 -0.136 0.000 2.380 212 W HA -0.191 4.469 4.660 0.000 0.000 0.317 212 W C 2.143 178.544 176.519 -0.197 0.000 1.196 212 W CA 0.334 57.612 57.345 -0.112 0.000 1.307 212 W CB -0.572 28.854 29.460 -0.057 0.000 1.157 212 W HN 0.078 nan 8.180 nan 0.000 0.483 213 L N 1.444 122.611 121.223 -0.094 0.000 1.997 213 L HA -0.357 3.983 4.340 0.000 0.000 0.227 213 L C 2.502 179.105 176.870 -0.445 0.000 1.087 213 L CA 3.026 57.710 54.840 -0.261 0.000 0.797 213 L CB -2.027 39.886 42.059 -0.244 0.000 0.902 213 L HN 0.315 nan 8.230 nan 0.000 0.441 214 Y N 0.337 120.074 120.300 -0.939 0.000 1.997 214 Y HA -0.397 4.153 4.550 0.000 0.000 0.265 214 Y C 2.525 178.118 175.900 -0.512 0.000 1.193 214 Y CA 2.605 60.185 58.100 -0.867 0.000 1.106 214 Y CB -0.851 36.816 38.460 -1.322 0.000 0.940 214 Y HN 0.475 nan 8.280 nan 0.000 0.494 215 Q N 0.371 120.047 119.800 -0.207 0.000 1.861 215 Q HA -0.299 4.041 4.340 0.000 0.000 0.242 215 Q C 2.360 178.058 176.000 -0.502 0.000 1.025 215 Q CA 2.404 58.016 55.803 -0.319 0.000 0.886 215 Q CB -1.133 27.361 28.738 -0.406 0.000 0.969 215 Q HN 0.669 nan 8.270 nan 0.000 0.418 216 L N 0.408 121.283 121.223 -0.580 0.000 2.241 216 L HA -0.425 3.915 4.340 0.000 0.000 0.244 216 L C 2.713 179.356 176.870 -0.379 0.000 1.128 216 L CA 2.425 56.980 54.840 -0.475 0.000 0.849 216 L CB -1.066 40.766 42.059 -0.379 0.000 0.965 216 L HN 0.448 nan 8.230 nan 0.000 0.444 217 Q N -1.334 118.256 119.800 -0.349 0.000 1.998 217 Q HA -0.283 4.057 4.340 0.000 0.000 0.209 217 Q C 2.105 177.903 176.000 -0.336 0.000 1.002 217 Q CA 2.469 58.094 55.803 -0.296 0.000 0.858 217 Q CB -0.734 27.824 28.738 -0.300 0.000 0.932 217 Q HN 0.548 nan 8.270 nan 0.000 0.416 218 T N 0.639 114.890 114.554 -0.505 0.000 2.649 218 T HA -0.273 4.077 4.350 0.000 0.000 0.268 218 T C 1.567 176.087 174.700 -0.301 0.000 1.036 218 T CA 1.952 63.772 62.100 -0.466 0.000 1.157 218 T CB -0.288 68.181 68.868 -0.666 0.000 0.861 218 T HN 0.353 nan 8.240 nan 0.000 0.445 219 E N 0.329 120.313 120.200 -0.360 0.000 2.209 219 E HA -0.153 4.197 4.350 0.000 0.000 0.196 219 E C 2.364 178.722 176.600 -0.402 0.000 0.993 219 E CA 0.931 57.076 56.400 -0.425 0.000 0.819 219 E CB -0.076 29.270 29.700 -0.590 0.000 0.745 219 E HN 0.544 nan 8.360 nan 0.000 0.477 220 K N 0.314 120.562 120.400 -0.254 0.000 1.965 220 K HA -0.207 4.113 4.320 0.000 0.000 0.220 220 K C 2.089 178.750 176.600 0.102 0.000 1.046 220 K CA 1.498 57.760 56.287 -0.042 0.000 0.974 220 K CB -0.479 32.013 32.500 -0.014 0.000 0.738 220 K HN 0.046 nan 8.250 nan 0.000 0.444 221 Y N 2.745 123.011 120.300 -0.057 0.000 2.062 221 Y HA -0.389 4.161 4.550 0.000 0.000 0.273 221 Y C 1.954 177.860 175.900 0.011 0.000 1.206 221 Y CA 2.118 60.203 58.100 -0.024 0.000 1.125 221 Y CB -0.570 37.858 38.460 -0.052 0.000 0.951 221 Y HN 0.311 nan 8.280 nan 0.000 0.501 222 D N -0.562 119.910 120.400 0.121 0.000 2.127 222 D HA -0.293 4.347 4.640 0.000 0.000 0.190 222 D C 2.390 178.766 176.300 0.127 0.000 1.000 222 D CA 1.926 55.967 54.000 0.068 0.000 0.839 222 D CB -1.240 39.567 40.800 0.011 0.000 0.955 222 D HN 0.454 nan 8.370 nan 0.000 0.446 223 F N 1.261 121.181 119.950 -0.049 0.000 2.147 223 F HA -0.308 4.219 4.527 0.000 0.000 0.301 223 F C 2.313 178.064 175.800 -0.081 0.000 1.084 223 F CA 0.707 58.673 58.000 -0.058 0.000 1.268 223 F CB 0.074 39.042 39.000 -0.053 0.000 1.009 223 F HN -0.035 nan 8.300 nan 0.000 0.486 224 A N 0.314 123.182 122.820 0.079 0.000 1.935 224 A HA -0.137 4.183 4.320 0.000 0.000 0.211 224 A C 1.855 179.350 177.584 -0.148 0.000 1.388 224 A CA 0.952 52.942 52.037 -0.079 0.000 0.600 224 A CB -1.046 17.853 19.000 -0.168 0.000 1.011 224 A HN 0.218 nan 8.150 nan 0.000 0.481 225 E N -0.200 119.816 120.200 -0.305 0.000 2.368 225 E HA -0.334 4.016 4.350 0.000 0.000 0.222 225 E C 1.831 178.358 176.600 -0.123 0.000 1.099 225 E CA 1.902 58.145 56.400 -0.263 0.000 0.885 225 E CB -0.573 28.924 29.700 -0.339 0.000 0.754 225 E HN 0.755 nan 8.360 nan 0.000 0.466 226 Q N 0.079 119.835 119.800 -0.072 0.000 2.439 226 Q HA -0.138 4.202 4.340 0.000 0.000 0.211 226 Q C 2.090 178.068 176.000 -0.036 0.000 0.978 226 Q CA 0.958 56.744 55.803 -0.029 0.000 0.897 226 Q CB -0.080 28.665 28.738 0.012 0.000 0.956 226 Q HN 0.449 nan 8.270 nan 0.000 0.483 227 I N -3.071 117.464 120.570 -0.058 0.000 3.035 227 I HA -0.030 4.141 4.170 0.000 0.000 0.271 227 I C 1.260 177.356 176.117 -0.035 0.000 1.190 227 I CA 0.865 62.134 61.300 -0.053 0.000 1.472 227 I CB 0.033 37.990 38.000 -0.071 0.000 1.116 227 I HN -0.155 nan 8.210 nan 0.000 0.443 228 K N 0.569 120.939 120.400 -0.050 0.000 2.432 228 K HA 0.033 4.353 4.320 0.000 0.000 0.196 228 K C 1.934 178.535 176.600 0.002 0.000 1.038 228 K CA 0.372 56.641 56.287 -0.031 0.000 0.986 228 K CB -0.025 32.435 32.500 -0.067 0.000 0.782 228 K HN 0.148 nan 8.250 nan 0.000 0.485 229 R N 1.716 122.217 120.500 0.002 0.000 2.080 229 R HA 0.067 4.407 4.340 0.000 0.000 0.222 229 R C 1.569 177.938 176.300 0.116 0.000 1.107 229 R CA 1.403 57.526 56.100 0.038 0.000 0.980 229 R CB 0.183 30.489 30.300 0.010 0.000 0.879 229 R HN -0.040 nan 8.270 nan 0.000 0.439 230 K N -0.411 120.026 120.400 0.060 0.000 2.262 230 K HA 0.009 4.329 4.320 0.000 0.000 0.200 230 K C 1.587 178.215 176.600 0.046 0.000 1.049 230 K CA 0.490 56.807 56.287 0.050 0.000 0.979 230 K CB 0.168 32.673 32.500 0.010 0.000 0.773 230 K HN -0.134 nan 8.250 nan 0.000 0.474 231 K N 0.408 120.836 120.400 0.047 0.000 2.442 231 K HA -0.139 4.181 4.320 0.000 0.000 0.198 231 K C 1.490 178.136 176.600 0.077 0.000 1.044 231 K CA 0.956 57.266 56.287 0.037 0.000 0.948 231 K CB -0.172 32.344 32.500 0.027 0.000 0.762 231 K HN 0.190 nan 8.250 nan 0.000 0.472 232 Y N 0.502 120.787 120.300 -0.025 0.000 2.259 232 Y HA 0.050 4.600 4.550 0.000 0.000 0.285 232 Y C 1.687 177.576 175.900 -0.017 0.000 1.130 232 Y CA 0.934 59.022 58.100 -0.020 0.000 1.144 232 Y CB -0.010 38.438 38.460 -0.019 0.000 1.093 232 Y HN -0.040 nan 8.280 nan 0.000 0.507 233 E N 1.064 121.304 120.200 0.066 0.000 2.197 233 E HA -0.294 4.056 4.350 0.000 0.000 0.205 233 E C 2.215 178.741 176.600 -0.124 0.000 1.029 233 E CA 1.892 58.264 56.400 -0.047 0.000 0.828 233 E CB -0.607 29.121 29.700 0.047 0.000 0.737 233 E HN 0.608 nan 8.360 nan 0.000 0.464 234 I N 0.332 120.854 120.570 -0.079 0.000 2.032 234 I HA -0.343 3.827 4.170 0.000 0.000 0.231 234 I C 2.444 178.487 176.117 -0.123 0.000 1.035 234 I CA 1.258 62.512 61.300 -0.077 0.000 1.312 234 I CB -0.654 37.319 38.000 -0.045 0.000 1.041 234 I HN -0.043 nan 8.210 nan 0.000 0.390 235 V N 0.747 120.573 119.914 -0.147 0.000 2.232 235 V HA -0.447 3.673 4.120 0.000 0.000 0.251 235 V C 2.342 178.319 176.094 -0.196 0.000 1.048 235 V CA 2.949 65.153 62.300 -0.160 0.000 1.029 235 V CB -1.634 30.078 31.823 -0.186 0.000 0.658 235 V HN 0.602 nan 8.190 nan 0.000 0.464 236 T N 0.397 114.751 114.554 -0.332 0.000 2.578 236 T HA -0.366 3.984 4.350 0.000 0.000 0.252 236 T C 1.658 176.264 174.700 -0.157 0.000 1.192 236 T CA 2.549 64.479 62.100 -0.283 0.000 1.143 236 T CB -0.693 67.956 68.868 -0.365 0.000 0.848 236 T HN 0.211 nan 8.240 nan 0.000 0.450 237 L N 0.950 122.091 121.223 -0.137 0.000 1.956 237 L HA -0.132 4.208 4.340 0.000 0.000 0.216 237 L C 2.744 179.572 176.870 -0.070 0.000 1.073 237 L CA 1.859 56.649 54.840 -0.084 0.000 0.762 237 L CB -0.741 41.277 42.059 -0.069 0.000 0.889 237 L HN 0.232 nan 8.230 nan 0.000 0.433 238 R N -0.539 119.918 120.500 -0.072 0.000 2.162 238 R HA -0.263 4.077 4.340 0.000 0.000 0.245 238 R C 2.042 178.312 176.300 -0.050 0.000 1.129 238 R CA 1.967 58.034 56.100 -0.055 0.000 0.940 238 R CB -0.928 29.340 30.300 -0.055 0.000 0.875 238 R HN 0.471 nan 8.270 nan 0.000 0.437 239 N N 0.510 119.172 118.700 -0.063 0.000 2.084 239 N HA -0.121 4.619 4.740 0.000 0.000 0.190 239 N C 1.662 177.146 175.510 -0.044 0.000 1.030 239 N CA 1.062 54.082 53.050 -0.051 0.000 0.849 239 N CB -0.372 38.079 38.487 -0.060 0.000 1.012 239 N HN 0.201 nan 8.380 nan 0.000 0.423 240 R N 0.307 120.776 120.500 -0.053 0.000 2.371 240 R HA 0.009 4.349 4.340 0.000 0.000 0.226 240 R C 1.507 177.789 176.300 -0.030 0.000 1.132 240 R CA 0.625 56.700 56.100 -0.041 0.000 1.027 240 R CB -0.156 30.117 30.300 -0.046 0.000 0.848 240 R HN 0.345 nan 8.270 nan 0.000 0.479 241 I N -0.767 119.785 120.570 -0.031 0.000 3.081 241 I HA -0.069 4.101 4.170 0.000 0.000 0.274 241 I C 0.663 176.771 176.117 -0.015 0.000 1.178 241 I CA 0.455 61.742 61.300 -0.022 0.000 1.460 241 I CB 0.145 38.131 38.000 -0.024 0.000 1.137 241 I HN -0.075 nan 8.210 nan 0.000 0.443 242 D N 0.331 120.721 120.400 -0.018 0.000 2.340 242 D HA -0.066 4.574 4.640 0.000 0.000 0.220 242 D C 1.598 177.893 176.300 -0.008 0.000 1.039 242 D CA 0.573 54.566 54.000 -0.010 0.000 0.866 242 D CB 0.293 41.086 40.800 -0.013 0.000 0.913 242 D HN 0.174 nan 8.370 nan 0.000 0.523 243 Q N -0.586 119.206 119.800 -0.012 0.000 2.217 243 Q HA 0.358 4.698 4.340 0.000 0.000 0.217 243 Q C 1.005 177.000 176.000 -0.010 0.000 0.844 243 Q CA 0.079 55.875 55.803 -0.011 0.000 0.957 243 Q CB 0.711 29.439 28.738 -0.017 0.000 1.127 243 Q HN 0.087 nan 8.270 nan 0.000 0.503 244 A N -0.853 121.962 122.820 -0.008 0.000 2.431 244 A HA 0.173 4.493 4.320 0.000 0.000 0.239 244 A C 1.360 178.946 177.584 0.002 0.000 1.230 244 A CA -0.193 51.840 52.037 -0.006 0.000 0.928 244 A CB 0.214 19.209 19.000 -0.008 0.000 1.006 244 A HN 0.158 nan 8.150 nan 0.000 0.520 245 Q N 1.385 121.191 119.800 0.010 0.000 1.732 245 Q HA -0.103 4.237 4.340 0.000 0.000 0.350 245 Q C -0.079 175.942 176.000 0.036 0.000 0.976 245 Q CA 1.605 57.425 55.803 0.028 0.000 0.895 245 Q CB -0.637 28.125 28.738 0.040 0.000 0.934 245 Q HN 0.793 nan 8.270 nan 0.000 0.413 246 K N 1.747 122.175 120.400 0.048 0.000 5.530 246 K HA -0.174 4.147 4.320 0.000 0.000 0.493 246 K C 0.360 176.963 176.600 0.004 0.000 1.192 246 K CA 0.913 57.199 56.287 -0.001 0.000 1.270 246 K CB -1.397 31.070 32.500 -0.054 0.000 1.888 246 K HN 0.514 nan 8.250 nan 0.000 0.326 247 H N 0.863 119.929 119.070 -0.007 0.000 2.541 247 H HA -0.099 4.457 4.556 0.000 0.000 0.289 247 H C 0.862 176.187 175.328 -0.005 0.000 1.054 247 H CA 1.064 57.108 56.048 -0.006 0.000 1.250 247 H CB -0.363 29.396 29.762 -0.006 0.000 1.369 247 H HN 0.750 nan 8.280 nan 0.000 0.578 248 S N 0.000 115.599 115.700 -0.169 0.000 2.498 248 S HA 0.000 4.470 4.470 0.000 0.000 0.327 248 S CA 0.000 58.130 58.200 -0.117 0.000 1.107 248 S CB 0.000 63.095 63.200 -0.176 0.000 0.593 248 S HN 0.000 nan 8.310 nan 0.000 0.517