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 1tro_1_E DATA FIRST_RESID 12 DATA SEQUENCE AEERHQEWLR FVDLLKNAYQ NDLHLPLLNL MLTPDEREAL GTRVRIVEEL DATA SEQUENCE LRGEMSQREL KNELGAGIAT ITRGSNSLKA APVELRQWLE EVLLKSD 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 12 A HA 0.000 nan 4.320 nan 0.000 0.244 12 A C 0.000 177.652 177.584 0.113 0.000 1.274 12 A CA 0.000 52.074 52.037 0.061 0.000 0.836 12 A CB 0.000 19.030 19.000 0.050 0.000 0.831 13 E N -0.951 119.329 120.200 0.133 0.000 2.171 13 E HA -0.077 4.273 4.350 -0.000 0.000 0.197 13 E C 1.894 178.632 176.600 0.230 0.000 0.997 13 E CA 3.231 59.798 56.400 0.279 0.000 0.810 13 E CB -1.435 28.391 29.700 0.211 0.000 0.738 13 E HN 1.812 nan 8.360 nan 0.000 0.467 14 E N -0.040 120.232 120.200 0.120 0.000 2.035 14 E HA -0.289 4.061 4.350 -0.000 0.000 0.204 14 E C 2.552 179.198 176.600 0.077 0.000 1.025 14 E CA 3.706 60.149 56.400 0.072 0.000 0.835 14 E CB -1.571 28.163 29.700 0.056 0.000 0.764 14 E HN 0.944 nan 8.360 nan 0.000 0.457 15 R N 0.477 121.037 120.500 0.100 0.000 2.113 15 R HA -0.231 4.109 4.340 -0.000 0.000 0.244 15 R C 2.357 178.758 176.300 0.169 0.000 1.142 15 R CA 2.996 59.166 56.100 0.116 0.000 0.953 15 R CB -1.883 28.473 30.300 0.093 0.000 0.860 15 R HN 1.039 nan 8.270 nan 0.000 0.438 16 H N -1.180 117.953 119.070 0.105 0.000 2.428 16 H HA 0.040 4.596 4.556 -0.000 0.000 0.296 16 H C 2.150 177.570 175.328 0.155 0.000 1.062 16 H CA 1.518 57.650 56.048 0.139 0.000 1.350 16 H CB 0.015 29.835 29.762 0.097 0.000 1.403 16 H HN 0.475 nan 8.280 nan 0.000 0.533 17 Q N 0.467 119.992 119.800 -0.458 0.000 2.187 17 Q HA -0.036 4.304 4.340 -0.000 0.000 0.199 17 Q C 1.816 177.738 176.000 -0.130 0.000 0.957 17 Q CA 1.688 57.246 55.803 -0.409 0.000 0.857 17 Q CB 0.275 28.791 28.738 -0.369 0.000 0.929 17 Q HN 0.762 nan 8.270 nan 0.000 0.453 18 E N -1.040 119.158 120.200 -0.004 0.000 2.230 18 E HA -0.110 4.240 4.350 -0.000 0.000 0.192 18 E C 1.410 178.090 176.600 0.133 0.000 0.987 18 E CA 0.385 56.819 56.400 0.057 0.000 0.841 18 E CB -0.292 29.457 29.700 0.081 0.000 0.783 18 E HN 0.453 nan 8.360 nan 0.000 0.481 19 W N 0.965 122.284 121.300 0.032 0.000 2.379 19 W HA -0.166 4.494 4.660 -0.000 0.000 0.307 19 W C 1.357 177.949 176.519 0.122 0.000 1.200 19 W CA 0.572 57.972 57.345 0.091 0.000 1.297 19 W CB -0.045 29.452 29.460 0.061 0.000 1.140 19 W HN 0.121 nan 8.180 nan 0.000 0.507 20 L N 1.703 122.768 121.223 -0.263 0.000 2.201 20 L HA -0.125 4.215 4.340 -0.000 0.000 0.212 20 L C 2.746 179.450 176.870 -0.276 0.000 1.105 20 L CA 1.507 56.153 54.840 -0.323 0.000 0.775 20 L CB -1.011 40.969 42.059 -0.132 0.000 0.913 20 L HN -0.092 nan 8.230 nan 0.000 0.440 21 R N -1.806 118.587 120.500 -0.178 0.000 2.062 21 R HA -0.149 4.191 4.340 -0.000 0.000 0.229 21 R C 2.235 178.429 176.300 -0.176 0.000 1.128 21 R CA 1.396 57.417 56.100 -0.132 0.000 0.960 21 R CB -0.816 29.451 30.300 -0.055 0.000 0.855 21 R HN 0.305 nan 8.270 nan 0.000 0.432 22 F N 1.624 121.416 119.950 -0.264 0.000 2.126 22 F HA -0.207 4.320 4.527 -0.000 0.000 0.299 22 F C 2.151 177.749 175.800 -0.337 0.000 1.096 22 F CA 1.172 59.016 58.000 -0.260 0.000 1.255 22 F CB -0.399 38.454 39.000 -0.245 0.000 0.997 22 F HN -0.291 nan 8.300 nan 0.000 0.479 23 V N 0.485 120.008 119.914 -0.652 0.000 2.287 23 V HA -0.321 3.799 4.120 -0.000 0.000 0.248 23 V C 2.331 178.177 176.094 -0.412 0.000 1.053 23 V CA 2.306 64.253 62.300 -0.588 0.000 1.027 23 V CB -0.710 30.739 31.823 -0.623 0.000 0.646 23 V HN 0.342 nan 8.190 nan 0.000 0.447 24 D N -0.261 119.942 120.400 -0.329 0.000 2.087 24 D HA -0.157 4.483 4.640 -0.000 0.000 0.192 24 D C 2.245 178.411 176.300 -0.224 0.000 0.993 24 D CA 1.332 55.199 54.000 -0.221 0.000 0.828 24 D CB -0.253 40.444 40.800 -0.173 0.000 0.968 24 D HN 0.276 nan 8.370 nan 0.000 0.448 25 L N 0.413 121.474 121.223 -0.271 0.000 1.997 25 L HA -0.247 4.093 4.340 -0.000 0.000 0.216 25 L C 2.562 179.260 176.870 -0.287 0.000 1.074 25 L CA 1.137 55.822 54.840 -0.258 0.000 0.763 25 L CB -0.342 41.558 42.059 -0.264 0.000 0.890 25 L HN 0.154 nan 8.230 nan 0.000 0.434 26 L N 0.401 121.353 121.223 -0.452 0.000 2.042 26 L HA -0.266 4.074 4.340 -0.000 0.000 0.210 26 L C 2.573 179.388 176.870 -0.092 0.000 1.076 26 L CA 2.055 56.688 54.840 -0.345 0.000 0.749 26 L CB -0.818 40.984 42.059 -0.429 0.000 0.893 26 L HN 0.229 nan 8.230 nan 0.000 0.432 27 K N -0.519 119.852 120.400 -0.050 0.000 2.020 27 K HA -0.227 4.093 4.320 -0.000 0.000 0.212 27 K C 1.949 178.573 176.600 0.041 0.000 1.050 27 K CA 2.152 58.468 56.287 0.048 0.000 0.929 27 K CB -0.308 32.166 32.500 -0.044 0.000 0.714 27 K HN 0.515 nan 8.250 nan 0.000 0.443 28 N N -0.020 118.662 118.700 -0.031 0.000 2.069 28 N HA -0.205 4.535 4.740 -0.000 0.000 0.191 28 N C 1.902 177.410 175.510 -0.003 0.000 1.031 28 N CA 1.127 54.163 53.050 -0.023 0.000 0.852 28 N CB -0.241 38.216 38.487 -0.051 0.000 1.018 28 N HN 0.350 nan 8.380 nan 0.000 0.423 29 A N 0.838 123.633 122.820 -0.043 0.000 1.917 29 A HA -0.208 4.112 4.320 -0.000 0.000 0.219 29 A C 1.826 179.432 177.584 0.038 0.000 1.182 29 A CA 1.357 53.365 52.037 -0.048 0.000 0.633 29 A CB -0.975 17.948 19.000 -0.128 0.000 0.819 29 A HN 0.351 nan 8.150 nan 0.000 0.448 30 Y N 0.189 120.505 120.300 0.026 0.000 2.181 30 Y HA -0.236 4.314 4.550 0.000 0.000 0.288 30 Y C 2.768 178.674 175.900 0.010 0.000 1.146 30 Y CA 1.939 60.031 58.100 -0.014 0.000 1.164 30 Y CB -0.477 37.897 38.460 -0.143 0.000 0.982 30 Y HN 0.461 nan 8.280 nan 0.000 0.515 31 Q N -0.508 119.385 119.800 0.156 0.000 2.170 31 Q HA -0.157 4.183 4.340 -0.000 0.000 0.203 31 Q C 1.196 177.240 176.000 0.073 0.000 0.976 31 Q CA 1.259 57.111 55.803 0.082 0.000 0.858 31 Q CB -0.129 28.633 28.738 0.040 0.000 0.907 31 Q HN 0.517 nan 8.270 nan 0.000 0.433 32 N N 0.190 118.933 118.700 0.072 0.000 2.280 32 N HA -0.029 4.711 4.740 -0.000 0.000 0.192 32 N C -0.432 175.117 175.510 0.065 0.000 1.109 32 N CA 0.356 53.434 53.050 0.048 0.000 0.855 32 N CB 0.665 39.162 38.487 0.017 0.000 0.974 32 N HN 0.122 nan 8.380 nan 0.000 0.482 33 D N 0.151 120.636 120.400 0.142 0.000 3.041 33 D HA -0.152 4.488 4.640 -0.000 0.000 0.220 33 D C 0.259 176.559 176.300 0.000 0.000 1.157 33 D CA 0.393 54.497 54.000 0.173 0.000 0.876 33 D CB -1.099 39.766 40.800 0.109 0.000 1.107 33 D HN 0.315 nan 8.370 nan 0.000 0.422 34 L N 0.466 121.684 121.223 -0.008 0.000 2.685 34 L HA 0.070 4.410 4.340 -0.000 0.000 0.233 34 L C 2.094 178.859 176.870 -0.174 0.000 1.173 34 L CA -0.084 54.696 54.840 -0.101 0.000 0.961 34 L CB -0.278 41.747 42.059 -0.057 0.000 1.217 34 L HN 0.261 nan 8.230 nan 0.000 0.478 35 H N -1.339 117.601 119.070 -0.217 0.000 2.293 35 H HA -0.149 4.407 4.556 -0.000 0.000 0.300 35 H C 2.084 177.273 175.328 -0.232 0.000 1.082 35 H CA 1.162 56.972 56.048 -0.396 0.000 1.308 35 H CB -0.399 28.821 29.762 -0.904 0.000 1.375 35 H HN 0.187 nan 8.280 nan 0.000 0.495 36 L N 0.359 121.293 121.223 -0.482 0.000 1.994 36 L HA -0.043 4.297 4.340 -0.000 0.000 0.208 36 L C -0.207 176.579 176.870 -0.140 0.000 1.071 36 L CA 1.154 55.842 54.840 -0.254 0.000 0.745 36 L CB -1.323 40.595 42.059 -0.235 0.000 0.892 36 L HN 0.323 nan 8.230 nan 0.000 0.431 37 P HA -0.180 nan 4.420 nan 0.000 0.216 37 P C 1.790 179.056 177.300 -0.057 0.000 1.153 37 P CA 0.995 64.045 63.100 -0.083 0.000 0.848 37 P CB 0.051 31.701 31.700 -0.084 0.000 0.787 38 L N -0.776 120.404 121.223 -0.072 0.000 2.046 38 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 38 L C 2.059 178.940 176.870 0.017 0.000 1.077 38 L CA 1.867 56.687 54.840 -0.033 0.000 0.747 38 L CB -1.360 40.660 42.059 -0.065 0.000 0.896 38 L HN -0.108 nan 8.230 nan 0.000 0.432 39 L N -0.733 120.494 121.223 0.007 0.000 2.141 39 L HA -0.158 4.182 4.340 -0.000 0.000 0.209 39 L C 2.150 179.045 176.870 0.042 0.000 1.094 39 L CA 1.162 56.038 54.840 0.060 0.000 0.763 39 L CB -0.671 41.422 42.059 0.055 0.000 0.908 39 L HN 0.340 nan 8.230 nan 0.000 0.437 40 N N -0.016 118.690 118.700 0.010 0.000 2.223 40 N HA -0.197 4.543 4.740 -0.000 0.000 0.185 40 N C 1.603 177.121 175.510 0.013 0.000 1.016 40 N CA 0.939 53.993 53.050 0.007 0.000 0.863 40 N CB -0.029 38.453 38.487 -0.008 0.000 0.983 40 N HN 0.174 nan 8.380 nan 0.000 0.429 41 L N -0.507 120.727 121.223 0.018 0.000 2.127 41 L HA 0.134 4.474 4.340 -0.000 0.000 0.203 41 L C 1.558 178.451 176.870 0.038 0.000 1.080 41 L CA 1.465 56.319 54.840 0.023 0.000 0.768 41 L CB -0.206 41.865 42.059 0.021 0.000 0.924 41 L HN 0.117 nan 8.230 nan 0.000 0.444 42 M N -0.657 118.981 119.600 0.065 0.000 2.514 42 M HA 0.220 4.700 4.480 -0.000 0.000 0.258 42 M C 0.399 176.716 176.300 0.029 0.000 1.119 42 M CA 0.580 55.924 55.300 0.074 0.000 1.111 42 M CB -0.337 32.371 32.600 0.179 0.000 1.390 42 M HN 0.123 nan 8.290 nan 0.000 0.475 43 L N -0.012 121.230 121.223 0.033 0.000 2.319 43 L HA 0.393 4.733 4.340 -0.000 0.000 0.267 43 L C 0.610 177.488 176.870 0.013 0.000 1.011 43 L CA -0.741 54.107 54.840 0.015 0.000 0.818 43 L CB 2.159 44.239 42.059 0.035 0.000 1.316 43 L HN 0.086 nan 8.230 nan 0.000 0.432 44 T N -2.402 112.155 114.554 0.005 0.000 2.874 44 T HA 0.324 4.674 4.350 -0.000 0.000 0.281 44 T C -2.032 172.674 174.700 0.010 0.000 0.994 44 T CA -1.703 60.401 62.100 0.006 0.000 1.015 44 T CB 1.547 70.415 68.868 0.000 0.000 1.028 44 T HN 0.291 nan 8.240 nan 0.000 0.523 45 P HA -0.088 nan 4.420 nan 0.000 0.215 45 P C 1.248 178.555 177.300 0.011 0.000 1.157 45 P CA 1.095 64.201 63.100 0.011 0.000 0.874 45 P CB -0.008 31.697 31.700 0.008 0.000 0.790 46 D N -0.296 120.109 120.400 0.007 0.000 2.123 46 D HA -0.179 4.461 4.640 -0.000 0.000 0.196 46 D C 1.838 178.142 176.300 0.008 0.000 0.992 46 D CA 1.208 55.211 54.000 0.006 0.000 0.833 46 D CB -0.293 40.508 40.800 0.002 0.000 0.954 46 D HN 0.378 nan 8.370 nan 0.000 0.455 47 E N 0.557 120.762 120.200 0.007 0.000 2.072 47 E HA -0.113 4.237 4.350 -0.000 0.000 0.191 47 E C 2.287 178.900 176.600 0.020 0.000 0.985 47 E CA 0.536 56.941 56.400 0.009 0.000 0.801 47 E CB 0.012 29.713 29.700 0.002 0.000 0.750 47 E HN 0.209 nan 8.360 nan 0.000 0.452 48 R N 0.862 121.377 120.500 0.025 0.000 2.081 48 R HA -0.145 4.195 4.340 -0.000 0.000 0.235 48 R C 2.391 178.710 176.300 0.032 0.000 1.131 48 R CA 1.215 57.336 56.100 0.035 0.000 0.960 48 R CB -0.206 30.115 30.300 0.036 0.000 0.856 48 R HN 0.243 nan 8.270 nan 0.000 0.436 49 E N 0.537 120.751 120.200 0.024 0.000 2.077 49 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 49 E C 1.897 178.510 176.600 0.021 0.000 0.989 49 E CA 1.190 57.602 56.400 0.021 0.000 0.800 49 E CB 0.013 29.722 29.700 0.015 0.000 0.746 49 E HN 0.349 nan 8.360 nan 0.000 0.452 50 A N 1.076 123.907 122.820 0.018 0.000 1.877 50 A HA -0.157 4.163 4.320 -0.000 0.000 0.216 50 A C 2.215 179.813 177.584 0.023 0.000 1.186 50 A CA 1.157 53.204 52.037 0.016 0.000 0.620 50 A CB -0.749 18.257 19.000 0.010 0.000 0.822 50 A HN 0.285 nan 8.150 nan 0.000 0.443 51 L N -0.485 120.757 121.223 0.032 0.000 2.081 51 L HA -0.181 4.159 4.340 -0.000 0.000 0.212 51 L C 2.740 179.637 176.870 0.045 0.000 1.080 51 L CA 1.151 56.017 54.840 0.044 0.000 0.754 51 L CB -0.690 41.405 42.059 0.060 0.000 0.893 51 L HN 0.503 nan 8.230 nan 0.000 0.433 52 G N -1.359 107.465 108.800 0.041 0.000 2.422 52 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.218 52 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.218 52 G C 1.585 176.503 174.900 0.029 0.000 1.140 52 G CA 1.092 46.215 45.100 0.038 0.000 0.775 52 G HN 0.283 nan 8.290 nan 0.000 0.545 53 T N 0.591 115.159 114.554 0.025 0.000 2.812 53 T HA -0.030 4.320 4.350 -0.000 0.000 0.264 53 T C 2.492 177.203 174.700 0.020 0.000 1.042 53 T CA 0.785 62.896 62.100 0.019 0.000 1.140 53 T CB -0.108 68.769 68.868 0.015 0.000 0.870 53 T HN 0.237 nan 8.240 nan 0.000 0.445 54 R N 0.435 120.949 120.500 0.024 0.000 2.103 54 R HA -0.068 4.272 4.340 -0.000 0.000 0.242 54 R C 2.458 178.775 176.300 0.029 0.000 1.142 54 R CA 1.068 57.183 56.100 0.026 0.000 0.960 54 R CB -0.813 29.504 30.300 0.029 0.000 0.858 54 R HN 0.218 nan 8.270 nan 0.000 0.439 55 V N 1.057 120.991 119.914 0.034 0.000 2.358 55 V HA -0.225 3.895 4.120 -0.000 0.000 0.246 55 V C 2.467 178.573 176.094 0.020 0.000 1.047 55 V CA 1.577 63.897 62.300 0.033 0.000 1.035 55 V CB -0.411 31.436 31.823 0.040 0.000 0.658 55 V HN 0.294 nan 8.190 nan 0.000 0.452 56 R N -0.313 120.197 120.500 0.017 0.000 2.083 56 R HA -0.138 4.202 4.340 -0.000 0.000 0.237 56 R C 2.205 178.510 176.300 0.008 0.000 1.137 56 R CA 1.869 57.975 56.100 0.010 0.000 0.951 56 R CB -0.779 29.527 30.300 0.010 0.000 0.851 56 R HN 0.447 nan 8.270 nan 0.000 0.434 57 I N 0.444 121.020 120.570 0.011 0.000 2.087 57 I HA -0.330 3.840 4.170 -0.000 0.000 0.240 57 I C 2.532 178.655 176.117 0.009 0.000 1.054 57 I CA 1.521 62.827 61.300 0.009 0.000 1.311 57 I CB -0.548 37.458 38.000 0.011 0.000 1.024 57 I HN -0.061 nan 8.210 nan 0.000 0.402 58 V N 1.442 121.364 119.914 0.014 0.000 2.282 58 V HA -0.328 3.792 4.120 -0.000 0.000 0.249 58 V C 2.598 178.694 176.094 0.004 0.000 1.057 58 V CA 2.478 64.787 62.300 0.014 0.000 1.032 58 V CB -0.938 30.901 31.823 0.026 0.000 0.645 58 V HN 0.644 nan 8.190 nan 0.000 0.447 59 E N -0.030 120.169 120.200 -0.001 0.000 2.051 59 E HA -0.267 4.083 4.350 -0.000 0.000 0.192 59 E C 1.976 178.569 176.600 -0.012 0.000 0.991 59 E CA 1.581 57.973 56.400 -0.014 0.000 0.799 59 E CB -0.414 29.273 29.700 -0.020 0.000 0.748 59 E HN 0.599 nan 8.360 nan 0.000 0.449 60 E N 1.137 121.333 120.200 -0.006 0.000 2.077 60 E HA -0.142 4.208 4.350 -0.000 0.000 0.193 60 E C 2.450 179.048 176.600 -0.004 0.000 0.989 60 E CA 0.875 57.272 56.400 -0.005 0.000 0.800 60 E CB -0.325 29.373 29.700 -0.003 0.000 0.746 60 E HN 0.429 nan 8.360 nan 0.000 0.452 61 L N 0.358 121.580 121.223 -0.001 0.000 2.083 61 L HA -0.173 4.167 4.340 -0.000 0.000 0.209 61 L C 2.545 179.415 176.870 -0.001 0.000 1.083 61 L CA 0.859 55.700 54.840 0.001 0.000 0.752 61 L CB -0.381 41.681 42.059 0.005 0.000 0.899 61 L HN 0.109 nan 8.230 nan 0.000 0.433 62 L N -1.045 120.176 121.223 -0.004 0.000 2.131 62 L HA -0.120 4.220 4.340 -0.000 0.000 0.206 62 L C 2.758 179.621 176.870 -0.012 0.000 1.087 62 L CA 0.713 55.549 54.840 -0.007 0.000 0.767 62 L CB -0.413 41.638 42.059 -0.013 0.000 0.917 62 L HN 0.188 nan 8.230 nan 0.000 0.441 63 R N 0.612 121.103 120.500 -0.014 0.000 2.091 63 R HA -0.143 4.197 4.340 -0.000 0.000 0.238 63 R C 1.406 177.700 176.300 -0.010 0.000 1.136 63 R CA 1.313 57.404 56.100 -0.014 0.000 0.959 63 R CB -0.315 29.976 30.300 -0.015 0.000 0.856 63 R HN 0.430 nan 8.270 nan 0.000 0.437 64 G N -0.061 108.735 108.800 -0.007 0.000 2.179 64 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.257 64 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.257 64 G C 0.342 175.239 174.900 -0.004 0.000 1.010 64 G CA 0.844 45.941 45.100 -0.005 0.000 0.736 64 G HN 0.547 nan 8.290 nan 0.000 0.513 65 E N -0.862 119.335 120.200 -0.005 0.000 2.340 65 E HA 0.253 4.603 4.350 -0.000 0.000 0.194 65 E C 1.454 178.052 176.600 -0.004 0.000 0.996 65 E CA 0.394 56.791 56.400 -0.005 0.000 0.869 65 E CB 0.125 29.821 29.700 -0.006 0.000 0.835 65 E HN 0.696 nan 8.360 nan 0.000 0.493 66 M N 0.503 120.102 119.600 -0.003 0.000 2.578 66 M HA 0.292 4.772 4.480 -0.000 0.000 0.321 66 M C 0.155 176.454 176.300 -0.001 0.000 1.182 66 M CA -0.863 54.436 55.300 -0.002 0.000 0.965 66 M CB 1.905 34.504 32.600 -0.002 0.000 1.694 66 M HN -0.160 nan 8.290 nan 0.000 0.461 67 S N 0.656 116.356 115.700 -0.001 0.000 2.624 67 S HA 0.173 4.643 4.470 -0.000 0.000 0.263 67 S C 0.667 175.267 174.600 0.000 0.000 1.287 67 S CA -0.567 57.633 58.200 -0.000 0.000 0.990 67 S CB 1.029 64.229 63.200 -0.000 0.000 0.950 67 S HN 0.819 nan 8.310 nan 0.000 0.561 68 Q N 0.461 120.262 119.800 0.000 0.000 2.135 68 Q HA -0.151 4.189 4.340 -0.000 0.000 0.204 68 Q C 2.353 178.354 176.000 0.001 0.000 0.981 68 Q CA 1.582 57.385 55.803 0.001 0.000 0.856 68 Q CB -0.223 28.516 28.738 0.001 0.000 0.902 68 Q HN 0.669 nan 8.270 nan 0.000 0.425 69 R N 0.508 121.008 120.500 0.001 0.000 2.092 69 R HA -0.105 4.235 4.340 -0.000 0.000 0.231 69 R C 2.051 178.351 176.300 0.000 0.000 1.119 69 R CA 1.144 57.244 56.100 0.000 0.000 0.970 69 R CB -0.014 30.286 30.300 0.000 0.000 0.864 69 R HN 0.319 nan 8.270 nan 0.000 0.440 70 E N 0.747 120.947 120.200 0.000 0.000 2.106 70 E HA -0.168 4.182 4.350 -0.000 0.000 0.192 70 E C 2.018 178.619 176.600 0.000 0.000 0.984 70 E CA 0.750 57.150 56.400 0.000 0.000 0.806 70 E CB -0.030 29.670 29.700 -0.000 0.000 0.750 70 E HN 0.267 nan 8.360 nan 0.000 0.458 71 L N 1.606 122.829 121.223 0.000 0.000 2.027 71 L HA -0.198 4.142 4.340 -0.000 0.000 0.206 71 L C 2.642 179.513 176.870 0.002 0.000 1.074 71 L CA 1.357 56.197 54.840 0.001 0.000 0.745 71 L CB -0.260 41.800 42.059 0.001 0.000 0.898 71 L HN 0.067 nan 8.230 nan 0.000 0.433 72 K N 0.325 120.726 120.400 0.001 0.000 2.103 72 K HA -0.250 4.070 4.320 -0.000 0.000 0.207 72 K C 1.415 178.016 176.600 0.001 0.000 1.048 72 K CA 2.304 58.592 56.287 0.002 0.000 0.930 72 K CB -0.450 32.050 32.500 0.001 0.000 0.716 72 K HN 0.557 nan 8.250 nan 0.000 0.444 73 N N 0.279 118.980 118.700 0.001 0.000 2.216 73 N HA -0.154 4.586 4.740 -0.000 0.000 0.183 73 N C 1.749 177.260 175.510 0.001 0.000 1.017 73 N CA 0.923 53.974 53.050 0.001 0.000 0.861 73 N CB -0.032 38.455 38.487 0.001 0.000 0.986 73 N HN 0.269 nan 8.380 nan 0.000 0.428 74 E N 0.890 121.091 120.200 0.001 0.000 2.152 74 E HA -0.067 4.283 4.350 -0.000 0.000 0.192 74 E C 1.323 177.924 176.600 0.002 0.000 0.983 74 E CA 0.907 57.308 56.400 0.002 0.000 0.818 74 E CB 0.044 29.744 29.700 0.001 0.000 0.758 74 E HN 0.144 nan 8.360 nan 0.000 0.467 75 L N -0.549 120.676 121.223 0.003 0.000 2.477 75 L HA 0.354 4.694 4.340 -0.000 0.000 0.220 75 L C 1.431 178.303 176.870 0.004 0.000 1.106 75 L CA 1.103 55.945 54.840 0.004 0.000 0.851 75 L CB -0.367 41.694 42.059 0.004 0.000 0.994 75 L HN 0.343 nan 8.230 nan 0.000 0.462 76 G N -0.025 108.777 108.800 0.003 0.000 2.246 76 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.273 76 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.273 76 G C 0.424 175.325 174.900 0.002 0.000 1.055 76 G CA 0.417 45.519 45.100 0.002 0.000 0.851 76 G HN 0.663 nan 8.290 nan 0.000 0.500 77 A N -0.846 121.975 122.820 0.002 0.000 2.288 77 A HA 0.976 5.296 4.320 -0.000 0.000 0.328 77 A C 0.863 178.448 177.584 0.002 0.000 1.123 77 A CA 0.206 52.244 52.037 0.002 0.000 0.861 77 A CB 1.161 20.163 19.000 0.003 0.000 1.272 77 A HN 1.739 nan 8.150 nan 0.000 0.490 78 G N -0.736 108.064 108.800 0.001 0.000 2.395 78 G HA2 0.434 4.394 3.960 -0.000 0.000 0.283 78 G HA3 0.434 4.394 3.960 -0.000 0.000 0.283 78 G C 0.587 175.487 174.900 0.001 0.000 1.178 78 G CA -0.255 44.845 45.100 0.000 0.000 0.837 78 G HN 0.724 nan 8.290 nan 0.000 0.518 79 I N 2.462 123.032 120.570 0.000 0.000 2.423 79 I HA -0.166 4.004 4.170 -0.000 0.000 0.254 79 I C 2.711 178.828 176.117 0.000 0.000 1.151 79 I CA 1.921 63.222 61.300 0.001 0.000 1.421 79 I CB 0.036 38.036 38.000 0.000 0.000 1.079 79 I HN 0.513 nan 8.210 nan 0.000 0.431 80 A N -0.915 121.905 122.820 -0.000 0.000 1.978 80 A HA -0.220 4.100 4.320 -0.000 0.000 0.220 80 A C 2.327 179.911 177.584 -0.001 0.000 1.170 80 A CA 2.387 54.423 52.037 -0.001 0.000 0.636 80 A CB -1.285 17.714 19.000 -0.002 0.000 0.810 80 A HN 0.472 nan 8.150 nan 0.000 0.448 81 T N 0.148 114.702 114.554 0.000 0.000 2.821 81 T HA -0.048 4.302 4.350 -0.000 0.000 0.267 81 T C 1.780 176.481 174.700 0.003 0.000 1.046 81 T CA 1.409 63.509 62.100 0.001 0.000 1.139 81 T CB -0.354 68.515 68.868 0.002 0.000 0.871 81 T HN 0.444 nan 8.240 nan 0.000 0.454 82 I N 1.215 121.787 120.570 0.003 0.000 2.142 82 I HA -0.189 3.981 4.170 -0.000 0.000 0.240 82 I C 2.760 178.879 176.117 0.004 0.000 1.078 82 I CA 1.149 62.451 61.300 0.004 0.000 1.343 82 I CB -0.845 37.157 38.000 0.003 0.000 1.046 82 I HN 0.212 nan 8.210 nan 0.000 0.405 83 T N 0.349 114.905 114.554 0.002 0.000 2.620 83 T HA -0.332 4.018 4.350 -0.000 0.000 0.267 83 T C 2.001 176.702 174.700 0.002 0.000 1.044 83 T CA 1.976 64.077 62.100 0.002 0.000 1.161 83 T CB -0.445 68.424 68.868 0.001 0.000 0.862 83 T HN 0.294 nan 8.240 nan 0.000 0.438 84 R N 0.426 120.927 120.500 0.001 0.000 2.105 84 R HA -0.098 4.242 4.340 -0.000 0.000 0.239 84 R C 2.684 178.987 176.300 0.004 0.000 1.135 84 R CA 1.619 57.719 56.100 0.001 0.000 0.967 84 R CB -0.679 29.620 30.300 -0.001 0.000 0.861 84 R HN 0.481 nan 8.270 nan 0.000 0.442 85 G N -0.781 108.023 108.800 0.006 0.000 2.414 85 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.215 85 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.215 85 G C 1.389 176.295 174.900 0.011 0.000 1.188 85 G CA 0.786 45.892 45.100 0.010 0.000 0.783 85 G HN 0.386 nan 8.290 nan 0.000 0.537 86 S N 0.711 116.416 115.700 0.008 0.000 2.359 86 S HA -0.202 4.268 4.470 -0.000 0.000 0.223 86 S C 2.271 176.876 174.600 0.009 0.000 1.039 86 S CA 2.098 60.303 58.200 0.008 0.000 1.042 86 S CB -0.525 62.678 63.200 0.006 0.000 0.915 86 S HN 0.611 nan 8.310 nan 0.000 0.439 87 N N 0.116 118.819 118.700 0.006 0.000 2.166 87 N HA -0.044 4.696 4.740 -0.000 0.000 0.186 87 N C 1.928 177.442 175.510 0.007 0.000 1.019 87 N CA 1.397 54.450 53.050 0.005 0.000 0.856 87 N CB -0.154 38.334 38.487 0.002 0.000 0.993 87 N HN 0.286 nan 8.380 nan 0.000 0.426 88 S N 1.004 116.709 115.700 0.009 0.000 2.368 88 S HA -0.041 4.429 4.470 -0.000 0.000 0.225 88 S C 1.961 176.573 174.600 0.019 0.000 1.030 88 S CA 0.758 58.965 58.200 0.012 0.000 0.999 88 S CB -0.303 62.904 63.200 0.012 0.000 0.844 88 S HN 0.236 nan 8.310 nan 0.000 0.459 89 L N 1.172 122.408 121.223 0.022 0.000 2.079 89 L HA -0.151 4.189 4.340 -0.000 0.000 0.210 89 L C 2.436 179.320 176.870 0.024 0.000 1.081 89 L CA 1.212 56.068 54.840 0.027 0.000 0.752 89 L CB -0.411 41.663 42.059 0.025 0.000 0.896 89 L HN 0.272 nan 8.230 nan 0.000 0.433 90 K N -0.070 120.341 120.400 0.017 0.000 2.063 90 K HA -0.168 4.152 4.320 -0.000 0.000 0.208 90 K C 2.063 178.672 176.600 0.015 0.000 1.048 90 K CA 1.511 57.807 56.287 0.015 0.000 0.928 90 K CB -0.263 32.243 32.500 0.010 0.000 0.713 90 K HN 0.297 nan 8.250 nan 0.000 0.442 91 A N 1.030 123.858 122.820 0.014 0.000 2.168 91 A HA 0.156 4.476 4.320 -0.000 0.000 0.215 91 A C 0.993 178.589 177.584 0.019 0.000 1.152 91 A CA 0.632 52.678 52.037 0.013 0.000 0.716 91 A CB -0.218 18.787 19.000 0.009 0.000 0.794 91 A HN 0.303 nan 8.150 nan 0.000 0.465 92 A N 0.462 123.298 122.820 0.026 0.000 2.304 92 A HA 0.594 4.914 4.320 -0.000 0.000 0.271 92 A C -2.421 175.184 177.584 0.034 0.000 1.091 92 A CA -1.535 50.523 52.037 0.034 0.000 0.812 92 A CB -0.196 18.832 19.000 0.047 0.000 1.056 92 A HN 0.192 nan 8.150 nan 0.000 0.489 93 P HA 0.120 nan 4.420 nan 0.000 0.267 93 P C 1.065 178.389 177.300 0.040 0.000 1.200 93 P CA -0.277 62.841 63.100 0.031 0.000 0.772 93 P CB 0.460 32.176 31.700 0.026 0.000 0.855 94 V N 2.011 121.945 119.914 0.035 0.000 2.332 94 V HA -0.261 3.859 4.120 -0.000 0.000 0.248 94 V C 2.316 178.444 176.094 0.056 0.000 1.055 94 V CA 2.169 64.493 62.300 0.040 0.000 1.038 94 V CB -1.012 30.830 31.823 0.031 0.000 0.651 94 V HN 0.730 nan 8.190 nan 0.000 0.450 95 E N -0.262 119.970 120.200 0.053 0.000 2.097 95 E HA -0.298 4.052 4.350 -0.000 0.000 0.196 95 E C 2.176 178.846 176.600 0.116 0.000 1.000 95 E CA 1.865 58.305 56.400 0.068 0.000 0.804 95 E CB -0.142 29.578 29.700 0.034 0.000 0.740 95 E HN 0.473 nan 8.360 nan 0.000 0.454 96 L N 1.032 122.318 121.223 0.104 0.000 2.027 96 L HA -0.100 4.240 4.340 -0.000 0.000 0.206 96 L C 2.360 179.355 176.870 0.208 0.000 1.074 96 L CA 1.647 56.589 54.840 0.169 0.000 0.745 96 L CB -0.301 41.826 42.059 0.113 0.000 0.898 96 L HN -0.031 nan 8.230 nan 0.000 0.433 97 R N -0.952 119.624 120.500 0.126 0.000 2.105 97 R HA -0.151 4.188 4.340 -0.000 0.000 0.239 97 R C 2.316 178.670 176.300 0.089 0.000 1.135 97 R CA 1.468 57.626 56.100 0.096 0.000 0.967 97 R CB -0.328 30.008 30.300 0.060 0.000 0.861 97 R HN 0.431 nan 8.270 nan 0.000 0.442 98 Q N -0.971 118.891 119.800 0.104 0.000 2.123 98 Q HA -0.172 4.168 4.340 -0.000 0.000 0.199 98 Q C 1.739 177.798 176.000 0.099 0.000 0.966 98 Q CA 1.155 57.007 55.803 0.082 0.000 0.845 98 Q CB -0.297 28.491 28.738 0.084 0.000 0.907 98 Q HN 0.439 nan 8.270 nan 0.000 0.439 99 W N 1.480 122.781 121.300 0.001 0.000 2.333 99 W HA -0.200 4.460 4.660 -0.000 0.000 0.316 99 W C 1.855 178.374 176.519 -0.000 0.000 1.215 99 W CA 1.490 58.835 57.345 -0.001 0.000 1.278 99 W CB -0.529 28.930 29.460 -0.002 0.000 1.154 99 W HN 0.068 nan 8.180 nan 0.000 0.486 100 L N 0.500 121.716 121.223 -0.013 0.000 2.013 100 L HA -0.282 4.058 4.340 -0.000 0.000 0.212 100 L C 2.561 179.297 176.870 -0.225 0.000 1.073 100 L CA 2.026 56.747 54.840 -0.199 0.000 0.753 100 L CB -1.101 40.964 42.059 0.009 0.000 0.890 100 L HN 0.080 nan 8.230 nan 0.000 0.432 101 E N -0.156 119.973 120.200 -0.118 0.000 2.118 101 E HA -0.286 4.064 4.350 -0.000 0.000 0.195 101 E C 2.005 178.518 176.600 -0.146 0.000 0.992 101 E CA 1.377 57.715 56.400 -0.102 0.000 0.804 101 E CB -0.214 29.455 29.700 -0.052 0.000 0.741 101 E HN 0.579 nan 8.360 nan 0.000 0.458 102 E N 1.488 121.575 120.200 -0.189 0.000 2.106 102 E HA -0.145 4.205 4.350 -0.000 0.000 0.192 102 E C 2.238 178.667 176.600 -0.285 0.000 0.984 102 E CA 1.662 57.941 56.400 -0.202 0.000 0.806 102 E CB 0.172 29.778 29.700 -0.158 0.000 0.750 102 E HN 0.233 nan 8.360 nan 0.000 0.458 103 V N -1.334 118.296 119.914 -0.473 0.000 2.575 103 V HA -0.002 4.117 4.120 -0.000 0.000 0.242 103 V C 2.373 178.289 176.094 -0.296 0.000 1.045 103 V CA 0.547 62.567 62.300 -0.467 0.000 1.065 103 V CB -0.460 30.857 31.823 -0.844 0.000 0.717 103 V HN 0.157 nan 8.190 nan 0.000 0.467 104 L N -0.178 120.884 121.223 -0.268 0.000 2.131 104 L HA 0.138 4.478 4.340 -0.000 0.000 0.206 104 L C 1.113 177.917 176.870 -0.110 0.000 1.087 104 L CA 0.676 55.420 54.840 -0.160 0.000 0.767 104 L CB -0.156 41.824 42.059 -0.132 0.000 0.917 104 L HN 0.280 nan 8.230 nan 0.000 0.441 105 L N -0.750 120.407 121.223 -0.111 0.000 2.376 105 L HA 0.346 4.686 4.340 -0.000 0.000 0.267 105 L C 1.344 178.172 176.870 -0.070 0.000 1.035 105 L CA 0.222 55.017 54.840 -0.075 0.000 0.800 105 L CB 0.682 42.702 42.059 -0.065 0.000 1.290 105 L HN 0.075 nan 8.230 nan 0.000 0.462 106 K N 0.516 120.886 120.400 -0.050 0.000 2.799 106 K HA -0.258 4.062 4.320 -0.000 0.000 0.253 106 K C 0.569 177.141 176.600 -0.046 0.000 0.974 106 K CA 1.305 57.567 56.287 -0.041 0.000 0.751 106 K CB -2.810 29.667 32.500 -0.037 0.000 1.218 106 K HN 0.769 nan 8.250 nan 0.000 0.465 107 S N 0.663 116.329 115.700 -0.057 0.000 4.049 107 S HA -0.128 4.342 4.470 -0.000 0.000 0.368 107 S C 0.235 174.799 174.600 -0.060 0.000 0.773 107 S CA 0.478 58.641 58.200 -0.062 0.000 1.294 107 S CB -0.884 62.290 63.200 -0.044 0.000 1.880 107 S HN 1.055 nan 8.310 nan 0.000 0.482 108 D N 0.000 120.350 120.400 -0.083 0.000 6.856 108 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 108 D CA 0.000 53.956 54.000 -0.072 0.000 0.868 108 D CB 0.000 40.744 40.800 -0.094 0.000 0.688 108 D HN 0.000 nan 8.370 nan 0.000 0.683