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 3eq5_1_A DATA FIRST_RESID 135 DATA SEQUENCE SMPSDSSTEL TQTVLEGESI SCFQVGGEKR LCLPQVLNSV LREFTLQQIN DATA SEQUENCE TVCDELYIYC SRCTSDQLHI LKVLGILPFN APSCGLITLT DAQRLCNALL DATA SEQUENCE RP 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 135 S HA 0.000 nan 4.470 nan 0.000 0.327 135 S C 0.000 174.607 174.600 0.011 0.000 1.055 135 S CA 0.000 58.206 58.200 0.011 0.000 1.107 135 S CB 0.000 63.208 63.200 0.013 0.000 0.593 136 M N 1.227 120.834 119.600 0.012 0.000 2.342 136 M HA 0.401 4.881 4.480 -0.001 0.000 0.332 136 M C -1.821 174.489 176.300 0.017 0.000 1.166 136 M CA -2.262 53.045 55.300 0.012 0.000 1.086 136 M CB 0.081 32.687 32.600 0.010 0.000 1.541 136 M HN 0.472 nan 8.290 nan 0.000 0.462 137 P HA -0.066 nan 4.420 nan 0.000 0.216 137 P C 1.133 178.451 177.300 0.029 0.000 1.150 137 P CA 1.315 64.429 63.100 0.024 0.000 0.837 137 P CB 0.167 31.879 31.700 0.021 0.000 0.786 138 S N -0.621 115.093 115.700 0.023 0.000 2.507 138 S HA -0.105 4.364 4.470 -0.001 0.000 0.235 138 S C 1.237 175.850 174.600 0.022 0.000 0.988 138 S CA 0.945 59.158 58.200 0.022 0.000 0.944 138 S CB -0.918 62.291 63.200 0.015 0.000 0.762 138 S HN 0.221 nan 8.310 nan 0.000 0.526 139 D N 1.240 121.653 120.400 0.022 0.000 2.264 139 D HA 0.048 4.687 4.640 -0.001 0.000 0.208 139 D C 0.772 177.087 176.300 0.025 0.000 0.966 139 D CA 0.746 54.758 54.000 0.020 0.000 0.864 139 D CB 0.082 40.893 40.800 0.018 0.000 0.933 139 D HN 0.290 nan 8.370 nan 0.000 0.499 140 S N -1.562 114.160 115.700 0.036 0.000 2.540 140 S HA 0.379 4.848 4.470 -0.001 0.000 0.275 140 S C 0.162 174.802 174.600 0.068 0.000 1.123 140 S CA -0.558 57.670 58.200 0.047 0.000 0.907 140 S CB 1.558 64.792 63.200 0.056 0.000 1.081 140 S HN -0.035 nan 8.310 nan 0.000 0.476 141 S N 1.284 117.018 115.700 0.057 0.000 2.593 141 S HA 0.155 4.624 4.470 -0.001 0.000 0.236 141 S C 0.810 175.450 174.600 0.067 0.000 0.991 141 S CA 0.444 58.683 58.200 0.065 0.000 0.963 141 S CB -0.165 63.028 63.200 -0.012 0.000 0.865 141 S HN 0.897 nan 8.310 nan 0.000 0.488 142 T N -1.791 112.840 114.554 0.129 0.000 3.145 142 T HA 0.369 4.718 4.350 -0.001 0.000 0.281 142 T C -0.156 174.736 174.700 0.320 0.000 1.003 142 T CA -0.409 61.796 62.100 0.175 0.000 0.901 142 T CB -0.129 68.772 68.868 0.055 0.000 1.112 142 T HN 0.317 nan 8.240 nan 0.000 0.535 143 E N 1.608 121.977 120.200 0.283 0.000 2.046 143 E HA 0.398 4.747 4.350 -0.001 0.000 0.279 143 E C -1.012 175.625 176.600 0.061 0.000 0.989 143 E CA -0.700 55.792 56.400 0.153 0.000 0.798 143 E CB 0.954 30.705 29.700 0.085 0.000 1.086 143 E HN 0.218 nan 8.360 nan 0.000 0.399 144 L N 3.865 125.045 121.223 -0.072 0.000 2.418 144 L HA 0.168 4.508 4.340 -0.001 0.000 0.274 144 L C -0.158 176.585 176.870 -0.213 0.000 1.135 144 L CA 0.885 55.499 54.840 -0.377 0.000 0.870 144 L CB 0.903 42.760 42.059 -0.338 0.000 1.154 144 L HN 0.395 nan 8.230 nan 0.000 0.462 145 T N 3.985 118.400 114.554 -0.231 0.000 2.927 145 T HA 0.541 4.890 4.350 -0.001 0.000 0.286 145 T C -0.921 173.699 174.700 -0.132 0.000 1.040 145 T CA -0.557 61.466 62.100 -0.129 0.000 1.010 145 T CB 1.476 70.297 68.868 -0.079 0.000 1.177 145 T HN 0.594 nan 8.240 nan 0.000 0.546 146 Q N 0.371 120.121 119.800 -0.083 0.000 2.394 146 Q HA 0.683 5.022 4.340 -0.001 0.000 0.273 146 Q C -1.051 174.921 176.000 -0.046 0.000 1.089 146 Q CA -0.734 55.027 55.803 -0.069 0.000 0.812 146 Q CB 2.458 31.162 28.738 -0.057 0.000 1.353 146 Q HN 0.551 nan 8.270 nan 0.000 0.438 147 T N 0.226 114.757 114.554 -0.038 0.000 2.900 147 T HA 0.455 4.805 4.350 -0.001 0.000 0.303 147 T C -1.250 173.440 174.700 -0.017 0.000 1.142 147 T CA -0.458 61.628 62.100 -0.023 0.000 1.007 147 T CB 1.482 70.339 68.868 -0.019 0.000 1.156 147 T HN 0.288 nan 8.240 nan 0.000 0.490 148 V N 4.510 124.418 119.914 -0.010 0.000 2.498 148 V HA 0.638 4.757 4.120 -0.001 0.000 0.279 148 V C -0.337 175.757 176.094 -0.000 0.000 1.048 148 V CA -0.540 61.757 62.300 -0.005 0.000 0.967 148 V CB 1.102 32.923 31.823 -0.003 0.000 0.988 148 V HN 0.710 nan 8.190 nan 0.000 0.473 149 L N 4.586 125.811 121.223 0.003 0.000 2.491 149 L HA 0.580 4.920 4.340 -0.001 0.000 0.267 149 L C 0.036 176.915 176.870 0.014 0.000 0.971 149 L CA 0.097 54.943 54.840 0.009 0.000 0.857 149 L CB 1.295 43.360 42.059 0.010 0.000 1.226 149 L HN 0.695 nan 8.230 nan 0.000 0.408 150 E N 3.864 124.074 120.200 0.017 0.000 2.389 150 E HA -0.238 4.112 4.350 -0.001 0.000 0.243 150 E C 0.978 177.588 176.600 0.016 0.000 1.154 150 E CA 1.131 57.544 56.400 0.022 0.000 0.723 150 E CB -1.649 28.072 29.700 0.034 0.000 1.261 150 E HN 1.266 nan 8.360 nan 0.000 0.390 151 G N -0.045 108.761 108.800 0.010 0.000 2.153 151 G HA2 -0.358 3.601 3.960 -0.001 0.000 0.252 151 G HA3 -0.358 3.601 3.960 -0.001 0.000 0.252 151 G C 0.026 174.928 174.900 0.004 0.000 0.994 151 G CA 0.871 45.975 45.100 0.006 0.000 0.698 151 G HN 0.355 nan 8.290 nan 0.000 0.521 152 E N 0.043 120.246 120.200 0.004 0.000 2.199 152 E HA 0.627 4.977 4.350 -0.001 0.000 0.269 152 E C -0.132 176.466 176.600 -0.004 0.000 0.899 152 E CA -0.395 56.006 56.400 0.001 0.000 0.772 152 E CB 1.412 31.116 29.700 0.006 0.000 1.155 152 E HN 0.136 nan 8.360 nan 0.000 0.408 153 S N 5.412 121.106 115.700 -0.009 0.000 2.473 153 S HA 0.318 4.788 4.470 -0.001 0.000 0.312 153 S C -0.363 174.223 174.600 -0.023 0.000 1.087 153 S CA -0.695 57.496 58.200 -0.016 0.000 1.077 153 S CB -0.271 62.919 63.200 -0.018 0.000 1.065 153 S HN 0.379 nan 8.310 nan 0.000 0.510 154 I N 3.959 124.514 120.570 -0.025 0.000 2.385 154 I HA 0.289 4.459 4.170 -0.001 0.000 0.294 154 I C 0.912 176.995 176.117 -0.056 0.000 0.988 154 I CA -0.375 60.906 61.300 -0.031 0.000 1.265 154 I CB 1.377 39.366 38.000 -0.019 0.000 1.388 154 I HN 0.452 nan 8.210 nan 0.000 0.480 155 S N 5.061 120.714 115.700 -0.078 0.000 2.576 155 S HA 0.435 4.905 4.470 -0.001 0.000 0.276 155 S C -0.065 174.432 174.600 -0.172 0.000 1.339 155 S CA -0.474 57.641 58.200 -0.141 0.000 1.039 155 S CB 0.690 63.791 63.200 -0.164 0.000 0.902 155 S HN 0.813 nan 8.310 nan 0.000 0.516 156 C N 1.159 120.299 119.300 -0.268 0.000 3.239 156 C HA 0.838 5.297 4.460 -0.001 0.000 0.317 156 C C -1.169 173.569 174.990 -0.420 0.000 1.310 156 C CA -1.361 57.518 59.018 -0.232 0.000 1.371 156 C CB -0.205 27.484 27.740 -0.085 0.000 1.714 156 C HN 0.673 nan 8.230 nan 0.000 0.473 157 F N 0.361 120.315 119.950 0.006 0.000 2.538 157 F HA 0.638 5.165 4.527 -0.001 0.000 0.325 157 F C 0.242 176.048 175.800 0.011 0.000 1.066 157 F CA -0.485 57.520 58.000 0.008 0.000 0.946 157 F CB 1.588 40.593 39.000 0.008 0.000 1.199 157 F HN 0.664 nan 8.300 nan 0.000 0.473 158 Q N 1.857 121.786 119.800 0.215 0.000 2.349 158 Q HA 0.563 4.902 4.340 -0.001 0.000 0.254 158 Q C -1.597 174.471 176.000 0.113 0.000 0.980 158 Q CA -0.173 55.705 55.803 0.124 0.000 0.924 158 Q CB 1.049 29.837 28.738 0.083 0.000 1.209 158 Q HN 0.479 nan 8.270 nan 0.000 0.445 159 V N 3.359 123.327 119.914 0.091 0.000 2.577 159 V HA 0.576 4.695 4.120 -0.001 0.000 0.303 159 V C 0.669 176.789 176.094 0.044 0.000 1.042 159 V CA -0.367 61.969 62.300 0.060 0.000 0.872 159 V CB 1.632 33.492 31.823 0.062 0.000 0.998 159 V HN 0.917 nan 8.190 nan 0.000 0.423 160 G N 3.324 112.140 108.800 0.027 0.000 2.356 160 G HA2 0.075 4.035 3.960 -0.001 0.000 0.296 160 G HA3 0.075 4.035 3.960 -0.001 0.000 0.296 160 G C 1.156 176.062 174.900 0.010 0.000 1.022 160 G CA 0.838 45.946 45.100 0.013 0.000 0.961 160 G HN 2.464 nan 8.290 nan 0.000 0.510 161 G N -1.829 106.981 108.800 0.017 0.000 2.143 161 G HA2 -0.160 3.800 3.960 -0.001 0.000 0.249 161 G HA3 -0.160 3.800 3.960 -0.001 0.000 0.249 161 G C -0.054 174.856 174.900 0.017 0.000 0.981 161 G CA 0.919 46.027 45.100 0.013 0.000 0.665 161 G HN 1.153 nan 8.290 nan 0.000 0.528 162 E N -0.452 119.764 120.200 0.028 0.000 2.340 162 E HA 0.395 4.745 4.350 -0.001 0.000 0.273 162 E C -0.340 176.288 176.600 0.047 0.000 0.891 162 E CA -1.019 55.400 56.400 0.031 0.000 0.757 162 E CB 1.610 31.327 29.700 0.029 0.000 1.231 162 E HN 0.173 nan 8.360 nan 0.000 0.439 163 K N 2.494 122.918 120.400 0.040 0.000 2.416 163 K HA 0.177 4.497 4.320 -0.001 0.000 0.283 163 K C -0.295 176.339 176.600 0.056 0.000 1.037 163 K CA 0.331 56.645 56.287 0.044 0.000 0.995 163 K CB 0.523 33.038 32.500 0.024 0.000 0.938 163 K HN 0.227 nan 8.250 nan 0.000 0.475 164 R N 3.407 123.955 120.500 0.080 0.000 2.480 164 R HA 0.320 4.659 4.340 -0.001 0.000 0.306 164 R C -0.893 175.457 176.300 0.083 0.000 0.958 164 R CA -1.129 55.026 56.100 0.092 0.000 0.861 164 R CB 0.928 31.301 30.300 0.122 0.000 1.171 164 R HN 0.216 nan 8.270 nan 0.000 0.445 165 L N 1.639 122.895 121.223 0.056 0.000 2.357 165 L HA 0.261 4.601 4.340 -0.001 0.000 0.273 165 L C 0.432 177.328 176.870 0.043 0.000 1.080 165 L CA -0.495 54.363 54.840 0.030 0.000 0.803 165 L CB 1.031 43.101 42.059 0.018 0.000 1.174 165 L HN 0.692 nan 8.230 nan 0.000 0.443 166 C N 3.672 122.986 119.300 0.023 0.000 2.667 166 C HA 0.076 4.535 4.460 -0.001 0.000 0.385 166 C C 1.979 176.983 174.990 0.024 0.000 1.299 166 C CA -0.577 58.461 59.018 0.033 0.000 1.554 166 C CB -1.643 26.101 27.740 0.007 0.000 2.275 166 C HN 0.791 nan 8.230 nan 0.000 0.588 167 L N 8.682 129.922 121.223 0.029 0.000 2.043 167 L HA 0.018 4.357 4.340 -0.001 0.000 0.212 167 L C -0.616 176.263 176.870 0.015 0.000 1.075 167 L CA 2.363 57.215 54.840 0.020 0.000 0.752 167 L CB -1.285 40.783 42.059 0.015 0.000 0.891 167 L HN 0.481 nan 8.230 nan 0.000 0.432 168 P HA -0.202 nan 4.420 nan 0.000 0.216 168 P C 1.494 178.800 177.300 0.009 0.000 1.150 168 P CA 1.528 64.633 63.100 0.009 0.000 0.837 168 P CB -0.062 31.641 31.700 0.005 0.000 0.786 169 Q N -0.944 118.860 119.800 0.007 0.000 2.119 169 Q HA -0.086 4.254 4.340 -0.001 0.000 0.201 169 Q C 2.052 178.060 176.000 0.013 0.000 0.972 169 Q CA 1.185 56.991 55.803 0.005 0.000 0.847 169 Q CB -0.565 28.171 28.738 -0.003 0.000 0.903 169 Q HN 0.136 nan 8.270 nan 0.000 0.433 170 V N 1.005 120.929 119.914 0.017 0.000 2.307 170 V HA -0.238 3.882 4.120 -0.001 0.000 0.245 170 V C 2.162 178.278 176.094 0.037 0.000 1.045 170 V CA 1.465 63.780 62.300 0.025 0.000 1.024 170 V CB -0.474 31.363 31.823 0.023 0.000 0.651 170 V HN 0.318 nan 8.190 nan 0.000 0.449 171 L N 0.295 121.537 121.223 0.032 0.000 2.027 171 L HA -0.094 4.246 4.340 -0.001 0.000 0.206 171 L C 2.063 178.957 176.870 0.041 0.000 1.074 171 L CA 1.448 56.312 54.840 0.041 0.000 0.745 171 L CB -0.587 41.489 42.059 0.029 0.000 0.898 171 L HN 0.376 nan 8.230 nan 0.000 0.433 172 N N -1.499 117.217 118.700 0.026 0.000 2.336 172 N HA -0.031 4.709 4.740 -0.001 0.000 0.189 172 N C 1.452 176.971 175.510 0.014 0.000 1.113 172 N CA 0.503 53.563 53.050 0.018 0.000 0.858 172 N CB 0.919 39.413 38.487 0.011 0.000 0.970 172 N HN 0.162 nan 8.380 nan 0.000 0.471 173 S N -0.873 114.838 115.700 0.019 0.000 3.526 173 S HA 0.140 4.609 4.470 -0.001 0.000 0.222 173 S C 1.644 176.259 174.600 0.025 0.000 1.001 173 S CA -0.053 58.155 58.200 0.014 0.000 0.831 173 S CB -0.424 62.782 63.200 0.009 0.000 0.941 173 S HN -0.116 nan 8.310 nan 0.000 0.585 174 V N 2.588 122.524 119.914 0.037 0.000 2.407 174 V HA 0.080 4.200 4.120 -0.001 0.000 0.248 174 V C 1.303 177.460 176.094 0.105 0.000 1.055 174 V CA 1.472 63.805 62.300 0.056 0.000 1.049 174 V CB -0.544 31.309 31.823 0.050 0.000 0.662 174 V HN 0.478 nan 8.190 nan 0.000 0.455 175 L N -0.357 120.942 121.223 0.126 0.000 3.141 175 L HA 0.315 4.655 4.340 -0.001 0.000 0.267 175 L C 1.820 178.800 176.870 0.184 0.000 1.281 175 L CA -0.257 54.736 54.840 0.255 0.000 1.037 175 L CB 0.091 42.288 42.059 0.231 0.000 1.407 175 L HN 0.117 nan 8.230 nan 0.000 0.566 176 R N 1.131 121.664 120.500 0.054 0.000 2.115 176 R HA -0.086 4.254 4.340 -0.001 0.000 0.230 176 R C 1.637 177.888 176.300 -0.082 0.000 1.111 176 R CA 1.369 57.469 56.100 -0.001 0.000 0.976 176 R CB 0.048 30.337 30.300 -0.018 0.000 0.870 176 R HN 0.208 nan 8.270 nan 0.000 0.445 177 E N -0.142 119.915 120.200 -0.240 0.000 2.512 177 E HA -0.020 4.330 4.350 -0.001 0.000 0.195 177 E C -0.637 175.541 176.600 -0.703 0.000 1.083 177 E CA 0.343 56.467 56.400 -0.461 0.000 0.873 177 E CB -0.010 29.350 29.700 -0.566 0.000 0.897 177 E HN 0.171 nan 8.360 nan 0.000 0.514 178 F N 0.144 120.091 119.950 -0.005 0.000 2.532 178 F HA 0.178 4.705 4.527 -0.000 0.000 0.321 178 F C 0.941 176.737 175.800 -0.006 0.000 1.089 178 F CA -1.305 56.692 58.000 -0.006 0.000 0.926 178 F CB 1.119 40.116 39.000 -0.006 0.000 1.168 178 F HN -0.314 nan 8.300 nan 0.000 0.459 179 T N -0.342 114.313 114.554 0.169 0.000 2.860 179 T HA 0.262 4.611 4.350 -0.001 0.000 0.299 179 T C 1.177 175.926 174.700 0.081 0.000 1.045 179 T CA -0.605 61.548 62.100 0.089 0.000 1.071 179 T CB 0.732 69.636 68.868 0.059 0.000 0.985 179 T HN 0.635 nan 8.240 nan 0.000 0.537 180 L N 0.659 121.911 121.223 0.048 0.000 2.083 180 L HA -0.115 4.225 4.340 -0.001 0.000 0.209 180 L C 3.219 180.101 176.870 0.019 0.000 1.083 180 L CA 1.477 56.336 54.840 0.032 0.000 0.752 180 L CB -0.571 41.499 42.059 0.019 0.000 0.899 180 L HN 0.873 nan 8.230 nan 0.000 0.433 181 Q N -0.001 119.810 119.800 0.019 0.000 2.096 181 Q HA -0.306 4.033 4.340 -0.001 0.000 0.204 181 Q C 2.219 178.221 176.000 0.005 0.000 0.982 181 Q CA 2.044 57.852 55.803 0.009 0.000 0.850 181 Q CB -0.016 28.728 28.738 0.010 0.000 0.901 181 Q HN 0.510 nan 8.270 nan 0.000 0.422 182 Q N -0.089 119.723 119.800 0.020 0.000 2.096 182 Q HA -0.095 4.244 4.340 -0.001 0.000 0.197 182 Q C 2.100 178.086 176.000 -0.024 0.000 0.964 182 Q CA 0.960 56.768 55.803 0.008 0.000 0.838 182 Q CB -0.005 28.762 28.738 0.047 0.000 0.906 182 Q HN 0.480 nan 8.270 nan 0.000 0.444 183 I N 1.419 121.986 120.570 -0.006 0.000 2.163 183 I HA -0.334 3.835 4.170 -0.001 0.000 0.243 183 I C 1.807 177.899 176.117 -0.041 0.000 1.085 183 I CA 1.065 62.346 61.300 -0.032 0.000 1.347 183 I CB -0.352 37.653 38.000 0.008 0.000 1.044 183 I HN 0.295 nan 8.210 nan 0.000 0.408 184 N N 0.181 118.865 118.700 -0.028 0.000 2.188 184 N HA -0.122 4.617 4.740 -0.001 0.000 0.184 184 N C 1.826 177.306 175.510 -0.051 0.000 1.018 184 N CA 1.642 54.670 53.050 -0.036 0.000 0.858 184 N CB -0.592 37.879 38.487 -0.026 0.000 0.989 184 N HN 0.328 nan 8.380 nan 0.000 0.426 185 T N 1.091 115.616 114.554 -0.049 0.000 2.746 185 T HA -0.042 4.307 4.350 -0.001 0.000 0.267 185 T C 2.190 176.840 174.700 -0.083 0.000 1.039 185 T CA 0.810 62.874 62.100 -0.060 0.000 1.142 185 T CB -0.241 68.600 68.868 -0.045 0.000 0.866 185 T HN -0.024 nan 8.240 nan 0.000 0.444 186 V N 0.828 120.691 119.914 -0.086 0.000 2.307 186 V HA -0.196 3.923 4.120 -0.001 0.000 0.245 186 V C 2.846 178.878 176.094 -0.104 0.000 1.045 186 V CA 1.322 63.561 62.300 -0.101 0.000 1.024 186 V CB -0.822 30.930 31.823 -0.119 0.000 0.651 186 V HN 0.594 nan 8.190 nan 0.000 0.449 187 C N 0.198 119.446 119.300 -0.087 0.000 2.413 187 C HA -0.184 4.276 4.460 -0.001 0.000 0.276 187 C C 2.554 177.476 174.990 -0.115 0.000 1.236 187 C CA 1.150 60.123 59.018 -0.075 0.000 1.735 187 C CB -1.101 26.608 27.740 -0.051 0.000 2.031 187 C HN 0.601 nan 8.230 nan 0.000 0.474 188 D N 0.205 120.525 120.400 -0.133 0.000 2.149 188 D HA -0.116 4.524 4.640 -0.001 0.000 0.198 188 D C 2.091 178.165 176.300 -0.377 0.000 0.990 188 D CA 1.256 55.138 54.000 -0.197 0.000 0.839 188 D CB -0.412 40.306 40.800 -0.138 0.000 0.948 188 D HN 0.507 nan 8.370 nan 0.000 0.460 189 E N -0.093 119.930 120.200 -0.294 0.000 2.046 189 E HA 0.015 4.365 4.350 -0.001 0.000 0.190 189 E C 1.789 178.147 176.600 -0.404 0.000 0.982 189 E CA 0.551 56.756 56.400 -0.325 0.000 0.800 189 E CB 0.015 29.617 29.700 -0.164 0.000 0.756 189 E HN 0.235 nan 8.360 nan 0.000 0.449 190 L N -0.579 120.508 121.223 -0.227 0.000 2.591 190 L HA 0.128 4.468 4.340 -0.001 0.000 0.228 190 L C -0.292 176.640 176.870 0.104 0.000 1.133 190 L CA -0.096 54.722 54.840 -0.038 0.000 0.880 190 L CB -0.229 41.828 42.059 -0.004 0.000 1.033 190 L HN 0.233 nan 8.230 nan 0.000 0.450 191 Y N -0.633 119.676 120.300 0.015 0.000 3.234 191 Y HA -0.209 4.341 4.550 -0.001 0.000 0.207 191 Y C 0.409 176.343 175.900 0.056 0.000 1.316 191 Y CA -0.335 57.785 58.100 0.034 0.000 1.309 191 Y CB -2.048 36.432 38.460 0.033 0.000 1.408 191 Y HN 0.062 nan 8.280 nan 0.000 0.544 192 I N 1.031 121.668 120.570 0.111 0.000 2.436 192 I HA -0.077 4.093 4.170 -0.001 0.000 0.289 192 I C 0.669 176.866 176.117 0.132 0.000 1.083 192 I CA -0.308 61.056 61.300 0.107 0.000 1.372 192 I CB -0.120 37.904 38.000 0.040 0.000 1.408 192 I HN 0.295 nan 8.210 nan 0.000 0.516 193 Y N 6.797 127.124 120.300 0.045 0.000 2.627 193 Y HA 0.231 4.780 4.550 -0.001 0.000 0.347 193 Y C 0.197 176.112 175.900 0.026 0.000 1.099 193 Y CA -0.134 57.988 58.100 0.037 0.000 1.408 193 Y CB 0.459 38.941 38.460 0.037 0.000 1.247 193 Y HN 0.555 nan 8.280 nan 0.000 0.506 194 C N 4.240 123.411 119.300 -0.215 0.000 2.401 194 C HA 0.744 5.204 4.460 -0.001 0.000 0.365 194 C C -0.020 174.770 174.990 -0.333 0.000 1.250 194 C CA -0.222 58.688 59.018 -0.180 0.000 2.131 194 C CB 0.053 27.737 27.740 -0.094 0.000 2.445 194 C HN 0.928 nan 8.230 nan 0.000 0.550 195 S N 3.513 119.106 115.700 -0.178 0.000 2.651 195 S HA 0.677 5.147 4.470 -0.001 0.000 0.279 195 S C -1.282 173.284 174.600 -0.056 0.000 1.148 195 S CA -0.939 57.174 58.200 -0.146 0.000 0.837 195 S CB 1.234 64.399 63.200 -0.058 0.000 1.138 195 S HN 0.695 nan 8.310 nan 0.000 0.478 196 R N 0.452 120.925 120.500 -0.045 0.000 2.486 196 R HA 0.490 4.829 4.340 -0.001 0.000 0.286 196 R C 0.355 176.641 176.300 -0.024 0.000 0.999 196 R CA -0.502 55.581 56.100 -0.028 0.000 0.993 196 R CB 1.109 31.390 30.300 -0.032 0.000 1.084 196 R HN 0.989 nan 8.270 nan 0.000 0.487 197 C N 0.705 119.991 119.300 -0.024 0.000 2.595 197 C HA 0.391 4.851 4.460 -0.001 0.000 0.384 197 C C 1.393 176.336 174.990 -0.078 0.000 1.289 197 C CA -0.681 58.301 59.018 -0.060 0.000 2.372 197 C CB 0.167 27.877 27.740 -0.049 0.000 2.593 197 C HN 0.865 nan 8.230 nan 0.000 0.639 198 T N 0.724 115.203 114.554 -0.125 0.000 2.766 198 T HA 0.267 4.617 4.350 -0.001 0.000 0.295 198 T C 1.255 175.902 174.700 -0.088 0.000 1.024 198 T CA 0.256 62.294 62.100 -0.103 0.000 1.018 198 T CB 0.732 69.524 68.868 -0.126 0.000 1.002 198 T HN 1.489 nan 8.240 nan 0.000 0.532 199 S N 0.339 116.005 115.700 -0.057 0.000 2.382 199 S HA -0.170 4.300 4.470 -0.001 0.000 0.228 199 S C 1.373 175.958 174.600 -0.026 0.000 1.027 199 S CA 1.320 59.502 58.200 -0.030 0.000 0.991 199 S CB -0.763 62.424 63.200 -0.022 0.000 0.823 199 S HN 0.750 nan 8.310 nan 0.000 0.469 200 D N 1.684 122.048 120.400 -0.060 0.000 2.097 200 D HA -0.078 4.561 4.640 -0.001 0.000 0.195 200 D C 2.340 178.592 176.300 -0.080 0.000 0.989 200 D CA 1.463 55.428 54.000 -0.057 0.000 0.827 200 D CB -0.534 40.216 40.800 -0.083 0.000 0.966 200 D HN 0.601 nan 8.370 nan 0.000 0.456 201 Q N -0.285 119.374 119.800 -0.235 0.000 2.084 201 Q HA -0.109 4.231 4.340 -0.001 0.000 0.202 201 Q C 2.145 178.100 176.000 -0.075 0.000 0.978 201 Q CA 0.521 56.064 55.803 -0.435 0.000 0.844 201 Q CB -0.123 28.111 28.738 -0.840 0.000 0.898 201 Q HN 0.158 nan 8.270 nan 0.000 0.426 202 L N 0.299 121.494 121.223 -0.048 0.000 2.012 202 L HA -0.253 4.087 4.340 -0.001 0.000 0.210 202 L C 2.284 179.149 176.870 -0.009 0.000 1.073 202 L CA 1.995 56.832 54.840 -0.005 0.000 0.748 202 L CB -0.679 41.374 42.059 -0.009 0.000 0.891 202 L HN 0.363 nan 8.230 nan 0.000 0.431 203 H N -0.704 118.328 119.070 -0.063 0.000 2.395 203 H HA -0.070 4.486 4.556 -0.001 0.000 0.299 203 H C 2.329 177.617 175.328 -0.065 0.000 1.070 203 H CA 1.988 57.987 56.048 -0.081 0.000 1.356 203 H CB 0.178 29.922 29.762 -0.030 0.000 1.401 203 H HN 0.416 nan 8.280 nan 0.000 0.524 204 I N 0.700 121.341 120.570 0.118 0.000 2.208 204 I HA -0.310 3.859 4.170 -0.001 0.000 0.245 204 I C 2.573 178.712 176.117 0.037 0.000 1.097 204 I CA 0.873 62.250 61.300 0.128 0.000 1.363 204 I CB -0.232 37.932 38.000 0.275 0.000 1.051 204 I HN 0.199 nan 8.210 nan 0.000 0.413 205 L N 0.292 121.551 121.223 0.060 0.000 2.191 205 L HA -0.221 4.119 4.340 -0.001 0.000 0.212 205 L C 2.467 179.230 176.870 -0.179 0.000 1.103 205 L CA 1.421 56.250 54.840 -0.018 0.000 0.769 205 L CB -0.418 41.665 42.059 0.041 0.000 0.908 205 L HN 0.213 nan 8.230 nan 0.000 0.438 206 K N -0.487 119.682 120.400 -0.384 0.000 2.021 206 K HA -0.115 4.204 4.320 -0.001 0.000 0.205 206 K C 2.054 178.298 176.600 -0.592 0.000 1.047 206 K CA 1.440 57.260 56.287 -0.779 0.000 0.943 206 K CB -0.305 31.289 32.500 -1.510 0.000 0.725 206 K HN 0.239 nan 8.250 nan 0.000 0.439 207 V N 0.106 119.781 119.914 -0.398 0.000 2.427 207 V HA -0.123 3.997 4.120 -0.001 0.000 0.248 207 V C 1.609 177.719 176.094 0.028 0.000 1.051 207 V CA 1.529 63.819 62.300 -0.016 0.000 1.048 207 V CB -0.597 31.257 31.823 0.053 0.000 0.666 207 V HN 0.211 nan 8.190 nan 0.000 0.456 208 L N 1.316 122.526 121.223 -0.021 0.000 2.627 208 L HA 0.393 4.733 4.340 -0.001 0.000 0.233 208 L C 1.821 178.683 176.870 -0.015 0.000 1.144 208 L CA 0.731 55.567 54.840 -0.006 0.000 0.892 208 L CB -0.755 41.295 42.059 -0.016 0.000 1.039 208 L HN 0.706 nan 8.230 nan 0.000 0.442 209 G N -0.232 108.556 108.800 -0.020 0.000 2.141 209 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.242 209 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.242 209 G C 0.710 175.598 174.900 -0.019 0.000 0.982 209 G CA 0.137 45.240 45.100 0.005 0.000 0.662 209 G HN 0.207 nan 8.290 nan 0.000 0.527 210 I N -0.404 120.135 120.570 -0.051 0.000 2.585 210 I HA 0.316 4.486 4.170 -0.001 0.000 0.254 210 I C 1.534 177.623 176.117 -0.047 0.000 1.129 210 I CA 0.943 62.215 61.300 -0.046 0.000 1.455 210 I CB -0.590 37.376 38.000 -0.056 0.000 1.111 210 I HN 0.180 nan 8.210 nan 0.000 0.433 211 L N 2.238 123.412 121.223 -0.082 0.000 2.342 211 L HA 0.408 4.748 4.340 -0.001 0.000 0.271 211 L C -2.301 174.515 176.870 -0.089 0.000 1.008 211 L CA -1.769 53.022 54.840 -0.081 0.000 0.818 211 L CB 1.861 43.861 42.059 -0.099 0.000 1.296 211 L HN -0.116 nan 8.230 nan 0.000 0.427 212 P HA 0.057 nan 4.420 nan 0.000 0.271 212 P C 0.354 177.664 177.300 0.017 0.000 1.216 212 P CA -0.120 63.004 63.100 0.041 0.000 0.776 212 P CB 0.602 32.331 31.700 0.047 0.000 0.881 213 F N 1.243 121.179 119.950 -0.023 0.000 2.333 213 F HA -0.136 4.391 4.527 -0.000 0.000 0.300 213 F C 1.953 177.749 175.800 -0.007 0.000 1.083 213 F CA 1.356 59.340 58.000 -0.027 0.000 1.395 213 F CB -0.646 38.337 39.000 -0.028 0.000 1.056 213 F HN 0.287 nan 8.300 nan 0.000 0.529 214 N N 0.441 119.231 118.700 0.149 0.000 2.459 214 N HA 0.016 4.756 4.740 -0.001 0.000 0.181 214 N C 0.674 176.211 175.510 0.046 0.000 1.046 214 N CA 0.637 53.739 53.050 0.088 0.000 0.904 214 N CB -0.468 38.059 38.487 0.067 0.000 0.964 214 N HN 0.055 nan 8.380 nan 0.000 0.444 215 A N 2.338 125.170 122.820 0.020 0.000 2.553 215 A HA 0.049 4.369 4.320 -0.001 0.000 0.258 215 A C -0.848 176.737 177.584 0.002 0.000 1.069 215 A CA -0.639 51.397 52.037 -0.001 0.000 0.767 215 A CB 0.217 19.201 19.000 -0.027 0.000 0.997 215 A HN 0.138 nan 8.150 nan 0.000 0.512 216 P HA -0.006 nan 4.420 nan 0.000 0.224 216 P C 0.295 177.595 177.300 0.001 0.000 1.157 216 P CA 1.358 64.463 63.100 0.009 0.000 0.799 216 P CB 0.131 31.837 31.700 0.009 0.000 0.809 217 S N -2.105 113.593 115.700 -0.004 0.000 2.643 217 S HA 0.541 5.010 4.470 -0.001 0.000 0.270 217 S C -1.584 173.012 174.600 -0.006 0.000 1.166 217 S CA -0.760 57.435 58.200 -0.007 0.000 0.815 217 S CB 1.526 64.721 63.200 -0.008 0.000 1.139 217 S HN 0.151 nan 8.310 nan 0.000 0.472 218 C N 1.089 120.387 119.300 -0.004 0.000 2.752 218 C HA 0.799 5.258 4.460 -0.001 0.000 0.360 218 C C 0.638 175.633 174.990 0.008 0.000 1.081 218 C CA 0.424 59.446 59.018 0.006 0.000 1.272 218 C CB 0.369 28.121 27.740 0.020 0.000 1.754 218 C HN 1.408 nan 8.230 nan 0.000 0.483 219 G N 4.310 113.114 108.800 0.006 0.000 2.539 219 G HA2 0.594 4.553 3.960 -0.001 0.000 0.258 219 G HA3 0.594 4.553 3.960 -0.001 0.000 0.258 219 G C -1.076 173.839 174.900 0.026 0.000 1.202 219 G CA -0.296 44.805 45.100 0.003 0.000 0.851 219 G HN 0.856 nan 8.290 nan 0.000 0.556 220 L N 0.711 121.951 121.223 0.029 0.000 2.381 220 L HA 0.590 4.930 4.340 -0.001 0.000 0.268 220 L C -0.504 176.396 176.870 0.049 0.000 0.997 220 L CA -0.793 54.082 54.840 0.058 0.000 0.818 220 L CB 2.335 44.448 42.059 0.089 0.000 1.310 220 L HN 0.454 nan 8.230 nan 0.000 0.416 221 I N 1.378 121.981 120.570 0.056 0.000 2.545 221 I HA 0.379 4.548 4.170 -0.001 0.000 0.292 221 I C 0.299 176.456 176.117 0.067 0.000 1.040 221 I CA -0.229 61.105 61.300 0.057 0.000 1.068 221 I CB 2.282 40.305 38.000 0.038 0.000 1.251 221 I HN 0.745 nan 8.210 nan 0.000 0.424 222 T N 4.126 118.729 114.554 0.080 0.000 2.926 222 T HA 0.051 4.401 4.350 -0.001 0.000 0.307 222 T C 1.093 175.821 174.700 0.047 0.000 1.059 222 T CA -0.501 61.640 62.100 0.068 0.000 1.122 222 T CB 1.142 70.052 68.868 0.070 0.000 0.972 222 T HN 0.627 nan 8.240 nan 0.000 0.545 223 L N 2.410 123.656 121.223 0.037 0.000 2.043 223 L HA -0.074 4.265 4.340 -0.001 0.000 0.212 223 L C 2.809 179.693 176.870 0.023 0.000 1.075 223 L CA 2.577 57.432 54.840 0.025 0.000 0.752 223 L CB -1.432 40.638 42.059 0.019 0.000 0.891 223 L HN 1.047 nan 8.230 nan 0.000 0.432 224 T N -1.650 112.919 114.554 0.025 0.000 2.788 224 T HA -0.161 4.189 4.350 -0.001 0.000 0.268 224 T C 1.565 176.281 174.700 0.027 0.000 1.044 224 T CA 1.628 63.742 62.100 0.022 0.000 1.139 224 T CB -0.267 68.613 68.868 0.020 0.000 0.867 224 T HN 0.440 nan 8.240 nan 0.000 0.454 225 D N 0.662 121.084 120.400 0.037 0.000 2.183 225 D HA 0.121 4.761 4.640 -0.001 0.000 0.203 225 D C 2.288 178.603 176.300 0.026 0.000 0.969 225 D CA 1.065 55.090 54.000 0.041 0.000 0.842 225 D CB -0.429 40.409 40.800 0.064 0.000 0.957 225 D HN 0.510 nan 8.370 nan 0.000 0.484 226 A N 0.711 123.545 122.820 0.024 0.000 1.898 226 A HA -0.206 4.113 4.320 -0.001 0.000 0.216 226 A C 2.113 179.702 177.584 0.008 0.000 1.181 226 A CA 1.273 53.319 52.037 0.015 0.000 0.620 226 A CB -0.528 18.483 19.000 0.019 0.000 0.819 226 A HN 0.183 nan 8.150 nan 0.000 0.442 227 Q N -0.611 119.196 119.800 0.010 0.000 2.079 227 Q HA -0.192 4.147 4.340 -0.001 0.000 0.200 227 Q C 2.300 178.300 176.000 0.000 0.000 0.974 227 Q CA 1.675 57.482 55.803 0.007 0.000 0.840 227 Q CB -0.213 28.530 28.738 0.009 0.000 0.898 227 Q HN 0.851 nan 8.270 nan 0.000 0.430 228 R N 0.188 120.689 120.500 0.002 0.000 2.193 228 R HA -0.038 4.302 4.340 -0.001 0.000 0.213 228 R C 2.058 178.347 176.300 -0.019 0.000 1.055 228 R CA 0.628 56.726 56.100 -0.003 0.000 0.995 228 R CB -0.381 29.924 30.300 0.009 0.000 0.893 228 R HN 0.138 nan 8.270 nan 0.000 0.459 229 L N 1.445 122.655 121.223 -0.022 0.000 2.027 229 L HA -0.070 4.270 4.340 -0.001 0.000 0.206 229 L C 2.080 178.901 176.870 -0.081 0.000 1.074 229 L CA 1.514 56.323 54.840 -0.051 0.000 0.745 229 L CB -0.630 41.406 42.059 -0.038 0.000 0.898 229 L HN 0.268 nan 8.230 nan 0.000 0.433 230 C N 0.289 119.559 119.300 -0.050 0.000 2.413 230 C HA -0.147 4.313 4.460 -0.001 0.000 0.276 230 C C 2.577 177.535 174.990 -0.054 0.000 1.248 230 C CA 0.973 59.964 59.018 -0.046 0.000 1.742 230 C CB -1.472 26.267 27.740 -0.002 0.000 2.017 230 C HN 0.649 nan 8.230 nan 0.000 0.481 231 N N 1.507 120.186 118.700 -0.036 0.000 2.061 231 N HA -0.129 4.610 4.740 -0.001 0.000 0.193 231 N C 1.861 177.339 175.510 -0.053 0.000 1.030 231 N CA 1.963 54.996 53.050 -0.030 0.000 0.856 231 N CB -0.738 37.739 38.487 -0.017 0.000 1.023 231 N HN 0.560 nan 8.380 nan 0.000 0.424 232 A N 0.594 123.368 122.820 -0.077 0.000 1.933 232 A HA -0.025 4.294 4.320 -0.001 0.000 0.218 232 A C 2.379 179.867 177.584 -0.159 0.000 1.175 232 A CA 0.963 52.942 52.037 -0.097 0.000 0.628 232 A CB -0.491 18.451 19.000 -0.096 0.000 0.814 232 A HN 0.209 nan 8.150 nan 0.000 0.444 233 L N -1.386 119.679 121.223 -0.263 0.000 2.130 233 L HA 0.061 4.401 4.340 -0.001 0.000 0.200 233 L C 2.388 179.076 176.870 -0.304 0.000 1.075 233 L CA 0.624 55.145 54.840 -0.531 0.000 0.768 233 L CB -0.333 41.092 42.059 -1.057 0.000 0.933 233 L HN 0.293 nan 8.230 nan 0.000 0.451 234 L N -0.653 120.508 121.223 -0.103 0.000 2.240 234 L HA -0.032 4.307 4.340 -0.001 0.000 0.211 234 L C 0.732 177.648 176.870 0.076 0.000 1.106 234 L CA 0.808 55.727 54.840 0.132 0.000 0.793 234 L CB 0.029 42.174 42.059 0.143 0.000 0.927 234 L HN 0.156 nan 8.230 nan 0.000 0.446 235 R N -0.479 120.032 120.500 0.018 0.000 2.653 235 R HA 0.281 4.621 4.340 -0.001 0.000 0.269 235 R C -2.305 173.995 176.300 -0.001 0.000 1.603 235 R CA -1.323 54.787 56.100 0.017 0.000 1.671 235 R CB 0.476 30.785 30.300 0.015 0.000 1.300 235 R HN -0.006 nan 8.270 nan 0.000 0.668 236 P HA 0.000 nan 4.420 nan 0.000 0.216 236 P CA 0.000 63.094 63.100 -0.010 0.000 0.800 236 P CB 0.000 31.697 31.700 -0.004 0.000 0.726