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 1ihr_1_A DATA FIRST_RESID 165 DATA SEQUENCE ARAQALRIEG QVKVKFDVTP DGRVDNVQIL SAKPANMFER EVKNAMRRWR DATA SEQUENCE YEPGKPGSGI VVNILFKING TTE 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 165 A HA 0.000 nan 4.320 nan 0.000 0.000 165 A C 0.000 177.658 177.584 0.123 0.000 0.000 165 A CA 0.000 52.101 52.037 0.107 0.000 0.000 165 A CB 0.000 19.055 19.000 0.092 0.000 0.000 166 R N 0.421 121.016 120.500 0.159 0.000 2.583 166 R HA 0.321 4.655 4.340 -0.010 0.000 0.274 166 R C 0.781 177.022 176.300 -0.098 0.000 0.998 166 R CA 0.773 56.870 56.100 -0.006 0.000 1.081 166 R CB 0.504 30.735 30.300 -0.115 0.000 0.940 166 R HN 1.072 nan 8.270 nan 0.000 0.413 167 A N 3.406 126.141 122.820 -0.141 0.000 2.386 167 A HA 0.148 4.462 4.320 -0.010 0.000 0.248 167 A C -0.280 177.072 177.584 -0.386 0.000 1.082 167 A CA -0.152 51.757 52.037 -0.214 0.000 0.789 167 A CB 0.632 19.544 19.000 -0.146 0.000 1.025 167 A HN 0.580 nan 8.150 nan 0.000 0.490 168 Q N -0.783 118.688 119.800 -0.549 0.000 2.451 168 Q HA 0.687 5.021 4.340 -0.010 0.000 0.281 168 Q C -0.673 175.027 176.000 -0.499 0.000 1.099 168 Q CA -0.561 54.751 55.803 -0.819 0.000 0.806 168 Q CB 2.270 29.816 28.738 -1.987 0.000 1.419 168 Q HN 0.961 nan 8.270 nan 0.000 0.427 169 A N 1.140 123.774 122.820 -0.310 0.000 2.350 169 A HA 0.932 5.246 4.320 -0.010 0.000 0.318 169 A C -1.302 176.394 177.584 0.187 0.000 1.132 169 A CA -0.707 51.305 52.037 -0.041 0.000 0.811 169 A CB 1.466 20.451 19.000 -0.024 0.000 1.313 169 A HN 0.644 nan 8.150 nan 0.000 0.454 170 L N 0.402 121.746 121.223 0.202 0.000 2.445 170 L HA 0.921 5.255 4.340 -0.010 0.000 0.262 170 L C -1.094 175.844 176.870 0.114 0.000 0.974 170 L CA -0.766 54.207 54.840 0.222 0.000 0.822 170 L CB 2.036 44.261 42.059 0.277 0.000 1.339 170 L HN 0.863 nan 8.230 nan 0.000 0.409 171 R N 4.466 125.009 120.500 0.072 0.000 2.538 171 R HA 0.733 5.067 4.340 -0.010 0.000 0.292 171 R C -2.175 174.132 176.300 0.012 0.000 1.008 171 R CA -0.257 55.870 56.100 0.044 0.000 0.896 171 R CB 1.477 31.802 30.300 0.042 0.000 1.187 171 R HN 0.705 nan 8.270 nan 0.000 0.440 172 I N 2.961 123.533 120.570 0.004 0.000 2.545 172 I HA 0.408 4.572 4.170 -0.010 0.000 0.292 172 I C -0.351 175.768 176.117 0.004 0.000 1.040 172 I CA -0.737 60.551 61.300 -0.020 0.000 1.068 172 I CB 2.407 40.370 38.000 -0.062 0.000 1.251 172 I HN 0.573 nan 8.210 nan 0.000 0.424 173 E N 3.521 123.721 120.200 0.000 0.000 2.212 173 E HA 0.787 5.131 4.350 -0.010 0.000 0.268 173 E C -0.362 176.244 176.600 0.009 0.000 0.902 173 E CA -0.728 55.678 56.400 0.011 0.000 0.779 173 E CB 2.719 32.426 29.700 0.011 0.000 1.172 173 E HN 0.798 nan 8.360 nan 0.000 0.409 174 G N 1.271 110.082 108.800 0.018 0.000 2.548 174 G HA2 0.438 4.392 3.960 -0.010 0.000 0.301 174 G HA3 0.438 4.392 3.960 -0.010 0.000 0.301 174 G C -1.629 173.285 174.900 0.024 0.000 1.349 174 G CA -0.617 44.494 45.100 0.018 0.000 0.792 174 G HN 0.386 nan 8.290 nan 0.000 0.481 175 Q N -1.485 118.329 119.800 0.024 0.000 2.379 175 Q HA 0.675 5.009 4.340 -0.010 0.000 0.278 175 Q C -1.640 174.377 176.000 0.029 0.000 1.068 175 Q CA -0.993 54.826 55.803 0.026 0.000 0.816 175 Q CB 3.470 32.221 28.738 0.023 0.000 1.387 175 Q HN 0.731 nan 8.270 nan 0.000 0.413 176 V N 1.185 121.119 119.914 0.033 0.000 2.733 176 V HA 0.460 4.574 4.120 -0.010 0.000 0.306 176 V C -1.662 174.457 176.094 0.041 0.000 1.084 176 V CA -0.542 61.779 62.300 0.034 0.000 0.905 176 V CB 2.081 33.925 31.823 0.034 0.000 1.010 176 V HN 0.634 nan 8.190 nan 0.000 0.424 177 K N 4.289 124.714 120.400 0.041 0.000 2.143 177 K HA 0.747 5.061 4.320 -0.010 0.000 0.272 177 K C -0.710 175.930 176.600 0.067 0.000 1.001 177 K CA -0.460 55.858 56.287 0.052 0.000 0.915 177 K CB 1.915 34.438 32.500 0.038 0.000 1.047 177 K HN 0.762 nan 8.250 nan 0.000 0.458 178 V N -0.783 119.195 119.914 0.106 0.000 2.962 178 V HA 0.610 4.724 4.120 -0.010 0.000 0.313 178 V C -1.083 175.128 176.094 0.196 0.000 1.099 178 V CA -0.994 61.397 62.300 0.150 0.000 0.971 178 V CB 1.889 33.816 31.823 0.175 0.000 1.028 178 V HN 0.742 nan 8.190 nan 0.000 0.430 179 K N 2.836 123.344 120.400 0.180 0.000 2.397 179 K HA 0.820 5.134 4.320 -0.010 0.000 0.253 179 K C -1.533 175.175 176.600 0.181 0.000 0.932 179 K CA -0.575 55.754 56.287 0.070 0.000 0.795 179 K CB 1.952 34.455 32.500 0.006 0.000 1.159 179 K HN 0.909 nan 8.250 nan 0.000 0.424 180 F N -0.557 119.394 119.950 0.002 0.000 2.779 180 F HA 0.508 5.029 4.527 -0.010 0.000 0.316 180 F C -1.430 174.371 175.800 0.001 0.000 1.164 180 F CA -1.234 56.767 58.000 0.001 0.000 0.924 180 F CB 0.902 39.903 39.000 0.002 0.000 1.348 180 F HN 0.253 nan 8.300 nan 0.000 0.467 181 D N 0.911 121.429 120.400 0.197 0.000 2.272 181 D HA 0.608 5.242 4.640 -0.010 0.000 0.247 181 D C -0.918 175.525 176.300 0.239 0.000 0.990 181 D CA -0.385 53.678 54.000 0.105 0.000 0.931 181 D CB 2.507 43.349 40.800 0.070 0.000 1.195 181 D HN 0.457 nan 8.370 nan 0.000 0.477 182 V N 1.101 121.101 119.914 0.144 0.000 2.417 182 V HA 0.394 4.508 4.120 -0.010 0.000 0.291 182 V C 0.648 176.790 176.094 0.080 0.000 1.024 182 V CA -0.682 61.709 62.300 0.151 0.000 0.861 182 V CB 1.555 33.466 31.823 0.147 0.000 0.985 182 V HN 0.746 nan 8.190 nan 0.000 0.436 183 T N 2.561 117.156 114.554 0.067 0.000 2.862 183 T HA 0.378 4.722 4.350 -0.010 0.000 0.276 183 T C -1.733 172.987 174.700 0.033 0.000 0.974 183 T CA -1.800 60.325 62.100 0.042 0.000 0.966 183 T CB 1.323 70.212 68.868 0.035 0.000 1.072 183 T HN 0.396 nan 8.240 nan 0.000 0.538 184 P HA -0.104 nan 4.420 nan 0.000 0.217 184 P C 1.046 178.356 177.300 0.018 0.000 1.148 184 P CA 1.096 64.207 63.100 0.019 0.000 0.828 184 P CB -0.064 31.644 31.700 0.014 0.000 0.783 185 D N -2.301 118.110 120.400 0.017 0.000 2.349 185 D HA 0.049 4.683 4.640 -0.010 0.000 0.224 185 D C 1.332 177.642 176.300 0.017 0.000 1.029 185 D CA 0.829 54.837 54.000 0.014 0.000 0.879 185 D CB -0.649 40.158 40.800 0.010 0.000 0.906 185 D HN 0.234 nan 8.370 nan 0.000 0.528 186 G N 0.782 109.597 108.800 0.025 0.000 2.141 186 G HA2 -0.287 3.667 3.960 -0.010 0.000 0.242 186 G HA3 -0.287 3.667 3.960 -0.010 0.000 0.242 186 G C 0.241 175.160 174.900 0.030 0.000 0.982 186 G CA -0.176 44.943 45.100 0.032 0.000 0.662 186 G HN 0.410 nan 8.290 nan 0.000 0.527 187 R N -0.414 120.101 120.500 0.024 0.000 2.549 187 R HA 0.647 4.981 4.340 -0.010 0.000 0.267 187 R C 0.875 177.191 176.300 0.027 0.000 1.045 187 R CA -0.092 56.014 56.100 0.010 0.000 1.115 187 R CB 1.481 31.781 30.300 -0.000 0.000 1.121 187 R HN 0.597 nan 8.270 nan 0.000 0.543 188 V N -1.132 118.772 119.914 -0.017 0.000 2.785 188 V HA 0.488 4.602 4.120 -0.010 0.000 0.300 188 V C -0.370 175.742 176.094 0.030 0.000 1.062 188 V CA -0.383 61.919 62.300 0.004 0.000 1.029 188 V CB 1.573 33.249 31.823 -0.245 0.000 1.024 188 V HN 0.708 nan 8.190 nan 0.000 0.477 189 D N 1.513 121.972 120.400 0.098 0.000 2.596 189 D HA 0.359 4.993 4.640 -0.010 0.000 0.262 189 D C -0.439 175.923 176.300 0.103 0.000 1.210 189 D CA -0.313 53.729 54.000 0.071 0.000 0.873 189 D CB 1.522 42.355 40.800 0.057 0.000 1.408 189 D HN 0.774 nan 8.370 nan 0.000 0.441 190 N N 0.175 118.916 118.700 0.068 0.000 2.738 190 N HA -0.121 4.613 4.740 -0.010 0.000 0.249 190 N C -0.762 174.805 175.510 0.095 0.000 1.047 190 N CA 0.516 53.607 53.050 0.067 0.000 0.707 190 N CB -1.361 37.161 38.487 0.060 0.000 0.937 190 N HN 0.195 nan 8.380 nan 0.000 0.545 191 V N 0.849 120.816 119.914 0.088 0.000 2.555 191 V HA 0.159 4.273 4.120 -0.010 0.000 0.286 191 V C 0.638 176.778 176.094 0.077 0.000 1.044 191 V CA 0.111 62.476 62.300 0.109 0.000 1.026 191 V CB 1.681 33.533 31.823 0.048 0.000 0.981 191 V HN 0.123 nan 8.190 nan 0.000 0.480 192 Q N 3.825 123.679 119.800 0.091 0.000 2.323 192 Q HA 0.541 4.875 4.340 -0.010 0.000 0.271 192 Q C -0.721 175.318 176.000 0.065 0.000 1.048 192 Q CA -0.541 55.298 55.803 0.060 0.000 0.792 192 Q CB 2.927 31.692 28.738 0.045 0.000 1.280 192 Q HN 0.625 nan 8.270 nan 0.000 0.441 193 I N 2.974 123.572 120.570 0.046 0.000 2.529 193 I HA 0.113 4.277 4.170 -0.010 0.000 0.284 193 I C 0.409 176.548 176.117 0.036 0.000 1.082 193 I CA -0.342 60.984 61.300 0.043 0.000 1.406 193 I CB 0.609 38.627 38.000 0.030 0.000 1.405 193 I HN 0.371 nan 8.210 nan 0.000 0.548 194 L N 6.117 127.363 121.223 0.038 0.000 2.512 194 L HA 0.192 4.526 4.340 -0.010 0.000 0.247 194 L C 0.420 177.304 176.870 0.023 0.000 1.204 194 L CA -0.291 54.566 54.840 0.028 0.000 1.153 194 L CB -0.356 41.718 42.059 0.026 0.000 1.415 194 L HN 0.591 nan 8.230 nan 0.000 0.406 195 S N 1.230 116.942 115.700 0.021 0.000 2.626 195 S HA 0.106 4.570 4.470 -0.010 0.000 0.303 195 S C 1.014 175.623 174.600 0.015 0.000 1.256 195 S CA 0.377 58.588 58.200 0.018 0.000 1.069 195 S CB 1.304 64.513 63.200 0.016 0.000 0.807 195 S HN 0.716 nan 8.310 nan 0.000 0.500 196 A N 3.008 125.837 122.820 0.014 0.000 2.377 196 A HA 0.253 4.567 4.320 -0.010 0.000 0.209 196 A C 0.582 178.171 177.584 0.008 0.000 1.359 196 A CA -0.055 51.988 52.037 0.010 0.000 1.026 196 A CB 0.388 19.394 19.000 0.011 0.000 1.224 196 A HN 0.540 nan 8.150 nan 0.000 0.528 197 K N 1.367 121.773 120.400 0.010 0.000 2.095 197 K HA 0.458 4.772 4.320 -0.010 0.000 0.252 197 K C -2.644 173.961 176.600 0.007 0.000 0.977 197 K CA -1.959 54.332 56.287 0.007 0.000 0.900 197 K CB 0.891 33.396 32.500 0.008 0.000 1.060 197 K HN 0.151 nan 8.250 nan 0.000 0.449 198 P HA 0.059 nan 4.420 nan 0.000 0.272 198 P C -0.570 176.736 177.300 0.009 0.000 1.223 198 P CA -0.248 62.854 63.100 0.004 0.000 0.784 198 P CB 0.428 32.128 31.700 -0.001 0.000 0.923 199 A N 2.408 125.234 122.820 0.011 0.000 2.521 199 A HA -0.022 4.292 4.320 -0.010 0.000 0.237 199 A C 0.765 178.361 177.584 0.020 0.000 1.087 199 A CA 0.652 52.699 52.037 0.017 0.000 0.777 199 A CB -1.335 17.673 19.000 0.014 0.000 1.035 199 A HN 0.783 nan 8.150 nan 0.000 0.510 200 N N -1.085 117.635 118.700 0.033 0.000 2.776 200 N HA -0.217 4.517 4.740 -0.010 0.000 0.250 200 N C 0.799 176.334 175.510 0.041 0.000 1.112 200 N CA 0.690 53.767 53.050 0.044 0.000 0.733 200 N CB -1.150 37.352 38.487 0.026 0.000 1.097 200 N HN 0.737 nan 8.380 nan 0.000 0.558 201 M N 0.268 119.896 119.600 0.046 0.000 2.082 201 M HA -0.191 4.283 4.480 -0.010 0.000 0.258 201 M C 1.772 178.099 176.300 0.046 0.000 1.069 201 M CA 1.995 57.315 55.300 0.034 0.000 1.102 201 M CB -0.428 32.195 32.600 0.039 0.000 1.336 201 M HN 0.398 nan 8.290 nan 0.000 0.404 202 F N 1.498 121.410 119.950 -0.063 0.000 2.069 202 F HA -0.228 4.297 4.527 -0.005 0.000 0.298 202 F C 2.094 177.829 175.800 -0.108 0.000 1.113 202 F CA 2.280 60.221 58.000 -0.099 0.000 1.214 202 F CB -0.461 38.471 39.000 -0.114 0.000 0.978 202 F HN 0.303 nan 8.300 nan 0.000 0.474 203 E N -0.061 120.148 120.200 0.015 0.000 2.077 203 E HA -0.271 4.073 4.350 -0.010 0.000 0.193 203 E C 2.377 178.874 176.600 -0.172 0.000 0.989 203 E CA 1.184 57.521 56.400 -0.106 0.000 0.800 203 E CB -0.338 29.381 29.700 0.031 0.000 0.746 203 E HN 0.398 nan 8.360 nan 0.000 0.452 204 R N 1.041 121.475 120.500 -0.110 0.000 2.091 204 R HA -0.183 4.151 4.340 -0.010 0.000 0.238 204 R C 1.955 178.156 176.300 -0.164 0.000 1.136 204 R CA 1.454 57.486 56.100 -0.113 0.000 0.959 204 R CB 0.050 30.309 30.300 -0.068 0.000 0.856 204 R HN 0.106 nan 8.270 nan 0.000 0.437 205 E N 0.035 120.115 120.200 -0.199 0.000 2.152 205 E HA -0.108 4.236 4.350 -0.010 0.000 0.192 205 E C 2.103 178.522 176.600 -0.302 0.000 0.983 205 E CA 1.031 57.300 56.400 -0.217 0.000 0.818 205 E CB 0.019 29.608 29.700 -0.186 0.000 0.758 205 E HN 0.223 nan 8.360 nan 0.000 0.467 206 V N 1.941 121.585 119.914 -0.450 0.000 2.295 206 V HA -0.267 3.847 4.120 -0.010 0.000 0.246 206 V C 2.303 178.179 176.094 -0.362 0.000 1.049 206 V CA 1.802 63.828 62.300 -0.456 0.000 1.024 206 V CB -0.388 31.080 31.823 -0.592 0.000 0.648 206 V HN 0.206 nan 8.190 nan 0.000 0.447 207 K N 0.227 120.446 120.400 -0.301 0.000 2.097 207 K HA -0.200 4.114 4.320 -0.010 0.000 0.206 207 K C 2.148 178.590 176.600 -0.264 0.000 1.049 207 K CA 1.550 57.673 56.287 -0.272 0.000 0.933 207 K CB -0.430 31.958 32.500 -0.187 0.000 0.717 207 K HN 0.529 nan 8.250 nan 0.000 0.442 208 N N 1.220 119.792 118.700 -0.214 0.000 2.166 208 N HA -0.156 4.578 4.740 -0.010 0.000 0.186 208 N C 1.703 177.094 175.510 -0.199 0.000 1.019 208 N CA 1.245 54.191 53.050 -0.174 0.000 0.856 208 N CB 0.042 38.451 38.487 -0.130 0.000 0.993 208 N HN 0.135 nan 8.380 nan 0.000 0.426 209 A N 1.055 123.735 122.820 -0.234 0.000 2.015 209 A HA -0.023 4.291 4.320 -0.010 0.000 0.219 209 A C 2.207 179.565 177.584 -0.377 0.000 1.163 209 A CA 0.810 52.718 52.037 -0.215 0.000 0.646 209 A CB -0.417 18.486 19.000 -0.162 0.000 0.806 209 A HN 0.375 nan 8.150 nan 0.000 0.448 210 M N -0.994 118.223 119.600 -0.640 0.000 2.549 210 M HA -0.056 4.418 4.480 -0.010 0.000 0.260 210 M C 1.913 177.889 176.300 -0.539 0.000 1.076 210 M CA 0.702 55.310 55.300 -1.154 0.000 1.090 210 M CB -0.172 31.727 32.600 -1.168 0.000 1.418 210 M HN 0.330 nan 8.290 nan 0.000 0.486 211 R N 0.032 120.356 120.500 -0.292 0.000 2.241 211 R HA -0.082 4.252 4.340 -0.010 0.000 0.224 211 R C 1.784 178.056 176.300 -0.046 0.000 1.101 211 R CA 0.945 56.967 56.100 -0.130 0.000 0.995 211 R CB -0.155 30.086 30.300 -0.098 0.000 0.870 211 R HN 0.421 nan 8.270 nan 0.000 0.463 212 R N -1.036 119.448 120.500 -0.028 0.000 2.280 212 R HA 0.013 4.347 4.340 -0.010 0.000 0.195 212 R C -0.191 176.235 176.300 0.210 0.000 0.935 212 R CA -0.080 56.067 56.100 0.079 0.000 1.033 212 R CB 0.231 30.583 30.300 0.087 0.000 0.964 212 R HN 0.030 nan 8.270 nan 0.000 0.489 213 W N 1.883 123.148 121.300 -0.057 0.000 2.170 213 W HA 0.181 4.815 4.660 -0.043 0.000 0.336 213 W C 0.537 176.970 176.519 -0.144 0.000 1.283 213 W CA -0.394 56.874 57.345 -0.129 0.000 1.224 213 W CB 0.282 29.680 29.460 -0.103 0.000 1.132 213 W HN -0.218 nan 8.180 nan 0.000 0.571 214 R N 2.683 123.137 120.500 -0.076 0.000 2.538 214 R HA 0.375 4.709 4.340 -0.010 0.000 0.292 214 R C -1.171 174.946 176.300 -0.305 0.000 1.008 214 R CA -1.204 54.846 56.100 -0.083 0.000 0.896 214 R CB 1.365 31.644 30.300 -0.036 0.000 1.187 214 R HN 0.435 nan 8.270 nan 0.000 0.440 215 Y N 0.077 120.411 120.300 0.056 0.000 2.631 215 Y HA 0.277 4.845 4.550 0.030 0.000 0.328 215 Y C 0.942 176.855 175.900 0.021 0.000 1.118 215 Y CA -0.853 57.265 58.100 0.030 0.000 1.206 215 Y CB 1.038 39.524 38.460 0.044 0.000 1.337 215 Y HN 0.453 nan 8.280 nan 0.000 0.515 216 E N 3.900 124.217 120.200 0.195 0.000 2.417 216 E HA 0.055 4.399 4.350 -0.010 0.000 0.261 216 E C -2.271 174.385 176.600 0.094 0.000 1.000 216 E CA -1.564 54.898 56.400 0.103 0.000 0.919 216 E CB 0.344 30.090 29.700 0.077 0.000 0.955 216 E HN 0.240 nan 8.360 nan 0.000 0.455 217 P HA 0.074 nan 4.420 nan 0.000 0.272 217 P C 0.343 177.667 177.300 0.039 0.000 1.223 217 P CA 0.381 63.513 63.100 0.053 0.000 0.784 217 P CB 0.788 32.511 31.700 0.039 0.000 0.923 218 G N 1.067 109.886 108.800 0.033 0.000 2.143 218 G HA2 -0.267 3.687 3.960 -0.010 0.000 0.248 218 G HA3 -0.267 3.687 3.960 -0.010 0.000 0.248 218 G C 0.251 175.163 174.900 0.020 0.000 0.991 218 G CA 0.561 45.675 45.100 0.023 0.000 0.689 218 G HN 0.756 nan 8.290 nan 0.000 0.522 219 K N 0.793 121.208 120.400 0.024 0.000 3.207 219 K HA 0.360 4.674 4.320 -0.010 0.000 0.166 219 K C -1.897 174.707 176.600 0.005 0.000 1.079 219 K CA -1.069 55.227 56.287 0.016 0.000 0.818 219 K CB 1.019 33.532 32.500 0.023 0.000 0.967 219 K HN 0.249 nan 8.250 nan 0.000 0.594 220 P HA 0.436 nan 4.420 nan 0.000 0.274 220 P C -0.227 177.060 177.300 -0.022 0.000 1.246 220 P CA -0.245 62.851 63.100 -0.007 0.000 0.795 220 P CB 1.465 33.165 31.700 -0.000 0.000 1.006 221 G N -0.695 108.084 108.800 -0.034 0.000 2.646 221 G HA2 0.543 4.497 3.960 -0.010 0.000 0.291 221 G HA3 0.543 4.497 3.960 -0.010 0.000 0.291 221 G C -1.495 173.382 174.900 -0.038 0.000 1.445 221 G CA -0.515 44.562 45.100 -0.039 0.000 0.814 221 G HN 0.737 nan 8.290 nan 0.000 0.495 222 S N -1.451 114.231 115.700 -0.030 0.000 2.568 222 S HA 0.693 5.157 4.470 -0.010 0.000 0.293 222 S C 0.778 175.364 174.600 -0.023 0.000 1.089 222 S CA 0.431 58.617 58.200 -0.024 0.000 0.945 222 S CB 1.681 64.872 63.200 -0.015 0.000 1.077 222 S HN 2.709 nan 8.310 nan 0.000 0.485 223 G N 1.257 110.046 108.800 -0.018 0.000 2.246 223 G HA2 -0.220 3.734 3.960 -0.010 0.000 0.273 223 G HA3 -0.220 3.734 3.960 -0.010 0.000 0.273 223 G C -0.179 174.713 174.900 -0.013 0.000 1.055 223 G CA 0.220 45.314 45.100 -0.011 0.000 0.851 223 G HN 0.908 nan 8.290 nan 0.000 0.500 224 I N -0.095 120.460 120.570 -0.024 0.000 2.556 224 I HA 0.330 4.494 4.170 -0.010 0.000 0.284 224 I C 0.757 176.878 176.117 0.006 0.000 1.114 224 I CA -0.196 61.087 61.300 -0.029 0.000 1.418 224 I CB 1.344 39.294 38.000 -0.083 0.000 1.394 224 I HN -0.046 nan 8.210 nan 0.000 0.552 225 V N 7.316 127.242 119.914 0.019 0.000 2.459 225 V HA 0.584 4.698 4.120 -0.010 0.000 0.295 225 V C -0.151 175.983 176.094 0.067 0.000 1.029 225 V CA -0.626 61.702 62.300 0.046 0.000 0.874 225 V CB 1.796 33.642 31.823 0.038 0.000 0.985 225 V HN 0.551 nan 8.190 nan 0.000 0.438 226 V N 2.042 122.022 119.914 0.111 0.000 2.962 226 V HA 0.750 4.864 4.120 -0.010 0.000 0.313 226 V C -0.799 175.381 176.094 0.144 0.000 1.099 226 V CA -0.844 61.535 62.300 0.131 0.000 0.971 226 V CB 2.296 34.231 31.823 0.188 0.000 1.028 226 V HN 0.766 nan 8.190 nan 0.000 0.430 227 N N 2.319 121.093 118.700 0.123 0.000 2.400 227 N HA 0.597 5.331 4.740 -0.010 0.000 0.288 227 N C -0.980 174.627 175.510 0.163 0.000 1.024 227 N CA -0.619 52.510 53.050 0.132 0.000 0.894 227 N CB 1.203 39.745 38.487 0.090 0.000 1.173 227 N HN 0.837 nan 8.380 nan 0.000 0.487 228 I N 3.917 124.621 120.570 0.223 0.000 2.312 228 I HA 0.256 4.420 4.170 -0.010 0.000 0.290 228 I C -0.173 176.112 176.117 0.280 0.000 1.008 228 I CA -0.763 60.699 61.300 0.270 0.000 1.226 228 I CB 0.926 39.133 38.000 0.344 0.000 1.371 228 I HN 0.302 nan 8.210 nan 0.000 0.468 229 L N 7.458 128.793 121.223 0.186 0.000 2.331 229 L HA 0.457 4.791 4.340 -0.010 0.000 0.278 229 L C -0.414 176.580 176.870 0.206 0.000 1.106 229 L CA -0.289 54.612 54.840 0.103 0.000 0.824 229 L CB 0.178 42.261 42.059 0.041 0.000 1.142 229 L HN 0.504 nan 8.230 nan 0.000 0.443 230 F N 1.042 121.050 119.950 0.097 0.000 2.643 230 F HA 0.806 5.325 4.527 -0.013 0.000 0.314 230 F C -0.828 175.021 175.800 0.082 0.000 1.096 230 F CA -1.344 56.721 58.000 0.109 0.000 0.953 230 F CB 1.812 40.918 39.000 0.177 0.000 1.345 230 F HN 0.240 nan 8.300 nan 0.000 0.468 231 K N 2.006 122.607 120.400 0.336 0.000 2.482 231 K HA 0.677 4.991 4.320 -0.010 0.000 0.251 231 K C -2.011 174.758 176.600 0.282 0.000 0.936 231 K CA -0.548 55.867 56.287 0.214 0.000 0.791 231 K CB 1.934 34.492 32.500 0.096 0.000 1.213 231 K HN 0.813 nan 8.250 nan 0.000 0.428 232 I N 3.715 124.440 120.570 0.258 0.000 2.321 232 I HA 0.296 4.460 4.170 -0.010 0.000 0.291 232 I C -0.397 175.785 176.117 0.109 0.000 0.998 232 I CA -0.818 60.596 61.300 0.189 0.000 1.227 232 I CB 1.432 39.544 38.000 0.186 0.000 1.368 232 I HN 0.463 nan 8.210 nan 0.000 0.466 233 N N 5.138 123.889 118.700 0.086 0.000 2.407 233 N HA 0.606 5.340 4.740 -0.010 0.000 0.277 233 N C -0.443 175.095 175.510 0.048 0.000 0.995 233 N CA -0.298 52.786 53.050 0.057 0.000 0.903 233 N CB 2.610 41.127 38.487 0.050 0.000 1.218 233 N HN 0.825 nan 8.380 nan 0.000 0.487 234 G N -0.118 108.704 108.800 0.036 0.000 2.672 234 G HA2 0.669 4.623 3.960 -0.010 0.000 0.292 234 G HA3 0.669 4.623 3.960 -0.010 0.000 0.292 234 G C -1.016 173.898 174.900 0.023 0.000 1.375 234 G CA -0.469 44.650 45.100 0.031 0.000 0.890 234 G HN 0.392 nan 8.290 nan 0.000 0.476 235 T N -2.204 112.365 114.554 0.024 0.000 2.933 235 T HA 0.657 5.001 4.350 -0.010 0.000 0.305 235 T C 0.195 174.911 174.700 0.026 0.000 1.092 235 T CA -0.262 61.851 62.100 0.021 0.000 1.008 235 T CB 1.336 70.217 68.868 0.021 0.000 1.102 235 T HN 1.109 nan 8.240 nan 0.000 0.469 236 T N 0.381 114.952 114.554 0.029 0.000 2.919 236 T HA 0.359 4.703 4.350 -0.010 0.000 0.302 236 T C 0.271 174.993 174.700 0.037 0.000 1.031 236 T CA -0.648 61.477 62.100 0.042 0.000 1.127 236 T CB 0.804 69.707 68.868 0.058 0.000 0.952 236 T HN 0.875 nan 8.240 nan 0.000 0.540 237 E N 0.000 120.223 120.200 0.038 0.000 2.725 237 E HA 0.000 4.344 4.350 -0.010 0.000 0.291 237 E CA 0.000 56.418 56.400 0.030 0.000 0.976 237 E CB 0.000 29.716 29.700 0.027 0.000 0.812 237 E HN 0.000 nan 8.360 nan 0.000 0.440