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 2dir_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGKAF LEDMKKYAET FLEPWFKAPN KGTFQIVYKS RNNSHVNREE DATA SEQUENCE VIRELAGIVC TLNSENKVDL TNPQYTVVVE IIKAVCCLSV VKSGPSSG 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.964 3.960 0.006 0.000 0.244 1 G C 0.000 174.904 174.900 0.007 0.000 0.946 1 G CA 0.000 45.103 45.100 0.005 0.000 0.502 2 S N 0.595 116.301 115.700 0.010 0.000 2.702 2 S HA -0.046 4.430 4.470 0.010 0.000 0.314 2 S C 1.669 176.276 174.600 0.012 0.000 1.244 2 S CA -0.313 57.894 58.200 0.012 0.000 1.058 2 S CB 0.733 63.943 63.200 0.017 0.000 0.783 2 S HN 0.325 8.641 8.310 0.010 0.000 0.503 3 S N 4.684 120.390 115.700 0.011 0.000 2.372 3 S HA -0.253 4.222 4.470 0.009 0.000 0.227 3 S C 0.493 175.101 174.600 0.012 0.000 1.044 3 S CA 1.062 59.268 58.200 0.010 0.000 1.050 3 S CB 0.371 63.577 63.200 0.010 0.000 0.901 3 S HN 0.286 8.602 8.310 0.010 0.000 0.447 4 G N 3.320 112.129 108.800 0.015 0.000 2.788 4 G HA2 -0.210 3.763 3.960 0.021 0.000 0.301 4 G HA3 -0.210 3.760 3.960 0.016 0.000 0.301 4 G C -1.394 173.517 174.900 0.018 0.000 1.000 4 G CA -0.214 44.897 45.100 0.018 0.000 1.267 4 G HN -0.054 8.241 8.290 0.016 0.004 0.578 5 S N 3.299 119.011 115.700 0.021 0.000 2.603 5 S HA 0.215 4.697 4.470 0.020 0.000 0.274 5 S C 0.307 174.923 174.600 0.027 0.000 1.168 5 S CA -0.704 57.508 58.200 0.021 0.000 0.963 5 S CB 2.703 65.914 63.200 0.018 0.000 1.078 5 S HN -0.063 8.261 8.310 0.024 0.000 0.477 6 S N 6.045 121.761 115.700 0.027 0.000 2.658 6 S HA -0.107 4.530 4.470 0.037 -0.144 0.249 6 S C 0.518 175.139 174.600 0.035 0.000 1.363 6 S CA 0.742 58.962 58.200 0.033 0.000 0.964 6 S CB 0.182 63.399 63.200 0.029 0.000 0.973 6 S HN 0.107 8.431 8.310 0.024 0.000 0.588 7 G N -0.871 107.954 108.800 0.041 0.000 2.067 7 G HA2 -0.149 3.832 3.960 0.036 0.000 0.080 7 G HA3 -0.149 3.835 3.960 0.040 0.000 0.080 7 G C -0.897 174.038 174.900 0.060 0.000 2.159 7 G CA -0.093 45.033 45.100 0.043 0.000 1.192 7 G HN 0.059 8.375 8.290 0.044 0.000 0.351 8 K N 4.709 125.154 120.400 0.075 0.000 2.083 8 K HA 0.158 4.544 4.320 0.112 0.000 0.246 8 K C 0.442 177.128 176.600 0.144 0.000 1.160 8 K CA -1.115 55.241 56.287 0.114 0.000 1.060 8 K CB -1.405 31.167 32.500 0.120 0.000 1.417 8 K HN 0.199 8.489 8.250 0.067 0.000 0.329 9 A N 4.568 127.464 122.820 0.127 0.000 1.915 9 A HA -0.366 4.002 4.320 0.080 0.000 0.220 9 A C 1.037 178.708 177.584 0.145 0.000 1.198 9 A CA 3.228 55.330 52.037 0.109 0.000 0.647 9 A CB -0.567 18.484 19.000 0.084 0.000 0.825 9 A HN -0.039 8.153 8.150 0.107 0.022 0.456 10 F N -2.068 117.921 119.950 0.064 0.000 2.135 10 F HA -0.429 4.134 4.527 0.059 0.000 0.300 10 F C 1.396 177.229 175.800 0.056 0.000 1.074 10 F CA 3.003 61.046 58.000 0.072 0.000 1.262 10 F CB -0.041 39.036 39.000 0.129 0.000 1.013 10 F HN -0.109 8.396 8.300 0.339 -0.000 0.489 11 L N -2.998 118.402 121.223 0.294 0.000 2.121 11 L HA -0.403 4.071 4.340 0.225 0.000 0.200 11 L C 1.627 178.561 176.870 0.107 0.000 1.077 11 L CA 2.418 57.377 54.840 0.199 0.000 0.766 11 L CB -0.017 42.145 42.059 0.173 0.000 0.931 11 L HN 0.264 8.529 8.230 0.293 0.141 0.452 12 E N -1.285 118.971 120.200 0.093 0.000 2.132 12 E HA -0.524 3.866 4.350 0.066 0.000 0.218 12 E C 2.127 178.759 176.600 0.054 0.000 1.058 12 E CA 3.727 60.166 56.400 0.066 0.000 0.882 12 E CB -0.546 29.188 29.700 0.057 0.000 0.774 12 E HN -0.557 7.868 8.360 0.108 0.000 0.467 13 D N -1.311 119.105 120.400 0.027 0.000 2.088 13 D HA -0.263 4.394 4.640 0.029 0.000 0.191 13 D C 2.036 178.361 176.300 0.042 0.000 0.992 13 D CA 3.103 57.108 54.000 0.008 0.000 0.831 13 D CB 0.062 40.823 40.800 -0.065 0.000 0.973 13 D HN -0.339 8.049 8.370 0.022 -0.005 0.447 14 M N -0.015 119.589 119.600 0.007 0.000 2.192 14 M HA -0.485 4.033 4.480 0.062 0.000 0.256 14 M C 1.694 178.094 176.300 0.165 0.000 1.076 14 M CA 2.927 58.271 55.300 0.074 0.000 1.075 14 M CB -0.503 32.133 32.600 0.060 0.000 1.368 14 M HN -0.633 7.627 8.290 -0.050 0.000 0.406 15 K N -1.430 119.043 120.400 0.121 0.000 1.980 15 K HA -0.394 3.995 4.320 0.115 0.000 0.208 15 K C 1.866 178.536 176.600 0.116 0.000 1.043 15 K CA 3.502 59.856 56.287 0.111 0.000 0.938 15 K CB -0.315 32.233 32.500 0.080 0.000 0.724 15 K HN 0.024 8.193 8.250 0.094 0.137 0.438 16 K N -1.382 119.081 120.400 0.104 0.000 2.173 16 K HA -0.382 3.981 4.320 0.073 0.000 0.207 16 K C 2.304 178.985 176.600 0.136 0.000 1.046 16 K CA 3.036 59.382 56.287 0.098 0.000 0.929 16 K CB -0.443 32.107 32.500 0.083 0.000 0.720 16 K HN -0.576 7.728 8.250 0.091 0.000 0.453 17 Y N 0.811 121.142 120.300 0.053 0.000 2.134 17 Y HA -0.420 4.174 4.550 0.075 0.000 0.283 17 Y C 0.927 176.932 175.900 0.175 0.000 1.108 17 Y CA 2.952 61.099 58.100 0.080 0.000 1.096 17 Y CB 0.397 38.871 38.460 0.024 0.000 1.005 17 Y HN -0.128 8.285 8.280 0.263 0.024 0.487 18 A N -2.268 120.699 122.820 0.244 0.000 2.054 18 A HA -0.494 3.959 4.320 0.222 0.000 0.223 18 A C 2.384 179.978 177.584 0.015 0.000 1.169 18 A CA 2.994 55.129 52.037 0.163 0.000 0.655 18 A CB -1.204 17.929 19.000 0.222 0.000 0.812 18 A HN 0.147 8.487 8.150 0.480 0.098 0.462 19 E N -1.681 118.537 120.200 0.030 0.000 2.011 19 E HA -0.343 4.015 4.350 0.013 0.000 0.191 19 E C 1.753 178.346 176.600 -0.011 0.000 0.979 19 E CA 2.687 59.094 56.400 0.013 0.000 0.822 19 E CB 0.114 29.832 29.700 0.030 0.000 0.782 19 E HN 0.092 8.448 8.360 0.069 0.046 0.459 20 T N -0.331 114.221 114.554 -0.003 0.000 3.025 20 T HA -0.271 4.237 4.350 0.007 -0.154 0.270 20 T C 1.255 175.965 174.700 0.016 0.000 1.126 20 T CA 3.215 65.317 62.100 0.003 0.000 1.105 20 T CB 0.044 68.922 68.868 0.017 0.000 0.884 20 T HN -0.688 7.559 8.240 0.012 0.000 0.522 21 F N 0.679 120.468 119.950 -0.268 0.000 2.374 21 F HA 0.028 4.422 4.527 -0.221 0.000 0.291 21 F C -0.372 175.375 175.800 -0.087 0.000 1.084 21 F CA 0.944 58.741 58.000 -0.339 0.000 1.413 21 F CB 1.096 39.525 39.000 -0.953 0.000 1.099 21 F HN 0.203 8.460 8.300 -0.067 0.002 0.534 22 L N -1.881 119.096 121.223 -0.410 0.000 2.592 22 L HA -0.004 3.979 4.340 -0.596 0.000 0.227 22 L C 1.302 178.104 176.870 -0.114 0.000 1.127 22 L CA 0.091 54.683 54.840 -0.413 0.000 0.884 22 L CB 0.016 41.888 42.059 -0.311 0.000 1.065 22 L HN -0.319 7.581 8.230 -0.232 0.192 0.457 23 E N 1.153 121.323 120.200 -0.050 0.000 2.068 23 E HA -0.401 3.943 4.350 -0.010 0.000 0.207 23 E C -0.003 176.539 176.600 -0.096 0.000 1.032 23 E CA 4.988 61.366 56.400 -0.036 0.000 0.839 23 E CB -1.838 27.846 29.700 -0.026 0.000 0.758 23 E HN 0.120 8.387 8.360 -0.049 0.064 0.457 24 P HA -0.114 4.139 4.420 -0.279 0.000 0.234 24 P C -1.399 175.565 177.300 -0.560 0.000 1.167 24 P CA 1.320 64.211 63.100 -0.348 0.000 0.763 24 P CB -0.037 31.386 31.700 -0.460 0.000 0.835 25 W N -5.044 115.933 121.300 -0.539 0.000 2.993 25 W HA -0.034 4.115 4.660 -0.852 0.000 0.290 25 W C -0.749 175.137 176.519 -1.055 0.000 1.203 25 W CA 0.678 57.472 57.345 -0.919 0.000 1.582 25 W CB 2.250 31.019 29.460 -1.151 0.000 1.033 25 W HN -0.201 7.653 8.180 -0.149 0.237 0.594 26 F N -6.047 113.757 119.950 -0.243 0.000 2.570 26 F HA 0.181 4.555 4.527 -0.256 0.000 0.290 26 F C -0.385 175.321 175.800 -0.157 0.000 0.910 26 F CA -0.293 57.557 58.000 -0.250 0.000 1.119 26 F CB 2.375 41.173 39.000 -0.336 0.000 0.922 26 F HN -0.230 7.766 8.300 -0.181 0.196 0.703 27 K N 0.877 121.305 120.400 0.047 0.000 2.298 27 K HA 0.007 4.341 4.320 0.023 0.000 0.280 27 K C -0.373 176.207 176.600 -0.034 0.000 1.032 27 K CA -0.821 55.469 56.287 0.005 0.000 0.958 27 K CB 1.321 33.816 32.500 -0.008 0.000 0.978 27 K HN -0.088 8.075 8.250 0.029 0.105 0.472 28 A N 6.370 129.179 122.820 -0.019 0.000 2.614 28 A HA -0.126 4.398 4.320 -0.030 -0.223 0.231 28 A C -0.442 177.109 177.584 -0.056 0.000 1.076 28 A CA 0.176 52.194 52.037 -0.030 0.000 0.767 28 A CB -1.052 17.939 19.000 -0.015 0.000 1.012 28 A HN 0.450 8.599 8.150 -0.003 0.000 0.512 29 P HA -0.114 4.288 4.420 -0.031 0.000 0.239 29 P C -1.007 176.262 177.300 -0.052 0.000 1.184 29 P CA 0.475 63.546 63.100 -0.048 0.000 0.760 29 P CB 0.047 31.716 31.700 -0.052 0.000 0.884 30 N N -0.511 118.137 118.700 -0.087 0.000 2.513 30 N HA -0.102 4.593 4.740 -0.075 0.000 0.274 30 N C -1.437 174.056 175.510 -0.028 0.000 1.189 30 N CA 1.270 54.259 53.050 -0.101 0.000 0.975 30 N CB 1.405 39.748 38.487 -0.239 0.000 1.157 30 N HN -0.522 7.700 8.380 -0.107 0.094 0.465 31 K N -1.774 118.646 120.400 0.034 0.000 2.711 31 K HA 0.775 5.520 4.320 0.161 -0.329 0.294 31 K C -1.716 175.031 176.600 0.246 0.000 1.037 31 K CA -1.048 55.318 56.287 0.133 0.000 0.858 31 K CB 3.496 36.057 32.500 0.102 0.000 1.521 31 K HN 0.112 8.385 8.250 0.038 0.000 0.386 32 G N -0.893 108.099 108.800 0.319 0.000 2.332 32 G HA2 -0.005 4.108 3.960 0.254 0.000 0.265 32 G HA3 -0.005 4.222 3.960 0.444 0.000 0.265 32 G C -2.217 172.970 174.900 0.479 0.000 1.329 32 G CA 0.033 45.355 45.100 0.370 0.000 0.949 32 G HN -0.172 8.457 8.290 0.301 -0.158 0.476 33 T N -1.119 113.710 114.554 0.459 0.000 2.948 33 T HA 0.983 5.792 4.350 0.423 -0.205 0.285 33 T C -0.566 174.566 174.700 0.720 0.000 1.019 33 T CA -2.337 60.023 62.100 0.435 0.000 1.013 33 T CB 2.910 71.871 68.868 0.156 0.000 1.117 33 T HN -0.032 8.427 8.240 0.364 0.000 0.533 34 F N -6.246 113.867 119.950 0.271 0.000 2.773 34 F HA 0.649 5.530 4.527 0.293 -0.178 0.314 34 F C -2.975 172.929 175.800 0.173 0.000 1.160 34 F CA -1.654 56.536 58.000 0.317 0.000 0.920 34 F CB 2.470 41.835 39.000 0.608 0.000 1.323 34 F HN -0.397 7.898 8.300 -0.146 -0.083 0.457 35 Q N -2.061 117.893 119.800 0.258 0.000 2.275 35 Q HA 0.411 4.724 4.340 -0.045 0.000 0.266 35 Q C -1.815 174.298 176.000 0.188 0.000 1.002 35 Q CA -1.548 54.314 55.803 0.098 0.000 0.761 35 Q CB 2.668 31.444 28.738 0.064 0.000 1.255 35 Q HN 0.264 8.786 8.270 0.420 0.000 0.446 36 I N 4.620 125.288 120.570 0.163 0.000 2.428 36 I HA 0.525 5.096 4.170 0.226 -0.265 0.289 36 I C -0.132 176.064 176.117 0.131 0.000 1.019 36 I CA -0.372 61.041 61.300 0.187 0.000 1.351 36 I CB 1.237 39.355 38.000 0.197 0.000 1.412 36 I HN 0.270 8.526 8.210 0.076 0.000 0.513 37 V N 6.529 126.526 119.914 0.137 0.000 2.668 37 V HA 0.261 4.456 4.120 0.124 0.000 0.304 37 V C -2.233 173.950 176.094 0.149 0.000 1.071 37 V CA -1.655 60.718 62.300 0.123 0.000 0.894 37 V CB 4.058 35.930 31.823 0.083 0.000 1.008 37 V HN 0.089 8.368 8.190 0.148 0.000 0.425 38 Y N 9.310 129.634 120.300 0.041 0.000 2.383 38 Y HA 0.091 4.669 4.550 0.047 0.000 0.344 38 Y C -1.145 174.771 175.900 0.027 0.000 0.986 38 Y CA -0.285 57.836 58.100 0.036 0.000 1.175 38 Y CB 0.452 38.928 38.460 0.026 0.000 1.152 38 Y HN 0.382 8.813 8.280 0.252 0.000 0.511 39 K N 9.576 129.680 120.400 -0.493 0.000 2.413 39 K HA 0.321 4.475 4.320 -0.277 0.000 0.257 39 K C -1.853 174.413 176.600 -0.557 0.000 0.946 39 K CA -1.021 55.030 56.287 -0.393 0.000 0.823 39 K CB 2.535 34.931 32.500 -0.172 0.000 1.109 39 K HN 0.147 8.128 8.250 -0.448 0.000 0.427 40 S N 3.685 119.119 115.700 -0.444 0.000 2.733 40 S HA 0.239 4.552 4.470 -0.262 0.000 0.294 40 S C 0.454 174.989 174.600 -0.108 0.000 1.149 40 S CA -0.704 57.324 58.200 -0.288 0.000 1.034 40 S CB 1.100 64.147 63.200 -0.255 0.000 1.015 40 S HN 0.617 8.742 8.310 -0.308 0.000 0.486 41 R N 6.406 126.861 120.500 -0.074 0.000 2.193 41 R HA -0.047 4.273 4.340 -0.033 0.000 0.213 41 R C -0.144 176.148 176.300 -0.014 0.000 1.055 41 R CA 1.141 57.219 56.100 -0.036 0.000 0.995 41 R CB 0.247 30.529 30.300 -0.029 0.000 0.893 41 R HN 0.611 8.830 8.270 -0.085 0.000 0.459 42 N N -0.800 117.895 118.700 -0.008 0.000 2.469 42 N HA -0.026 4.721 4.740 0.011 0.000 0.286 42 N C -2.188 173.337 175.510 0.025 0.000 1.275 42 N CA -1.313 51.743 53.050 0.010 0.000 0.790 42 N CB 1.873 40.368 38.487 0.014 0.000 1.446 42 N HN -0.450 7.879 8.380 -0.021 0.038 0.501 43 N N -0.829 117.889 118.700 0.029 0.000 2.420 43 N HA -0.102 4.665 4.740 0.046 0.000 0.262 43 N C -1.087 174.444 175.510 0.034 0.000 1.144 43 N CA 0.420 53.491 53.050 0.036 0.000 0.952 43 N CB 0.358 38.862 38.487 0.029 0.000 1.081 43 N HN 0.194 8.589 8.380 0.025 0.000 0.480 44 S N 3.388 119.101 115.700 0.022 0.000 2.501 44 S HA 0.282 4.746 4.470 -0.010 0.000 0.301 44 S C 0.372 174.903 174.600 -0.114 0.000 1.096 44 S CA -1.401 56.764 58.200 -0.059 0.000 1.063 44 S CB 2.256 65.394 63.200 -0.104 0.000 1.042 44 S HN 0.271 8.610 8.310 0.047 0.000 0.494 45 H N 4.094 123.095 119.070 -0.115 0.000 2.270 45 H HA -0.220 4.288 4.556 -0.080 0.000 0.299 45 H C 0.817 176.060 175.328 -0.141 0.000 1.077 45 H CA 0.959 56.937 56.048 -0.118 0.000 1.294 45 H CB -0.316 29.369 29.762 -0.128 0.000 1.371 45 H HN 0.139 8.400 8.280 -0.032 0.000 0.491 46 V N 1.849 121.322 119.914 -0.736 0.000 2.694 46 V HA -0.209 3.776 4.120 -0.225 0.000 0.306 46 V C -1.153 174.759 176.094 -0.303 0.000 1.054 46 V CA -0.247 61.785 62.300 -0.445 0.000 1.161 46 V CB 0.586 32.045 31.823 -0.606 0.000 0.916 46 V HN -0.457 6.601 8.190 -1.886 0.000 0.490 47 N N 6.862 125.434 118.700 -0.213 0.000 2.453 47 N HA -0.101 4.499 4.740 -0.233 0.000 0.253 47 N C 1.191 176.471 175.510 -0.384 0.000 1.252 47 N CA 0.493 53.401 53.050 -0.237 0.000 0.917 47 N CB 1.137 39.531 38.487 -0.155 0.000 1.117 47 N HN 0.249 8.534 8.380 -0.158 0.000 0.442 48 R N 3.305 123.449 120.500 -0.593 0.000 2.075 48 R HA -0.294 3.159 4.340 -1.477 0.000 0.226 48 R C 1.176 177.209 176.300 -0.445 0.000 1.114 48 R CA 3.611 59.087 56.100 -1.040 0.000 0.972 48 R CB -0.300 29.192 30.300 -1.346 0.000 0.869 48 R HN 0.486 8.476 8.270 -0.467 0.000 0.437 49 E N -0.137 119.906 120.200 -0.262 0.000 2.058 49 E HA -0.282 4.008 4.350 -0.099 0.000 0.194 49 E C 2.059 178.607 176.600 -0.086 0.000 0.997 49 E CA 2.936 59.259 56.400 -0.128 0.000 0.801 49 E CB -1.134 28.511 29.700 -0.092 0.000 0.746 49 E HN 0.477 8.678 8.360 -0.265 0.000 0.450 50 E N -1.465 118.679 120.200 -0.094 0.000 2.097 50 E HA -0.263 4.071 4.350 -0.027 0.000 0.196 50 E C 2.240 178.833 176.600 -0.011 0.000 1.000 50 E CA 2.780 59.153 56.400 -0.045 0.000 0.804 50 E CB -0.869 28.803 29.700 -0.045 0.000 0.740 50 E HN 0.286 8.569 8.360 -0.128 0.000 0.454 51 V N -0.273 119.626 119.914 -0.024 0.000 2.270 51 V HA -0.503 3.671 4.120 0.090 0.000 0.245 51 V C 1.817 177.960 176.094 0.082 0.000 1.043 51 V CA 4.445 66.781 62.300 0.060 0.000 1.014 51 V CB 0.093 31.985 31.823 0.115 0.000 0.645 51 V HN -0.957 7.080 8.190 -0.101 0.093 0.447 52 I N 0.190 120.794 120.570 0.057 0.000 2.072 52 I HA -0.594 3.650 4.170 0.125 0.000 0.235 52 I C 1.863 178.016 176.117 0.061 0.000 1.058 52 I CA 4.710 66.058 61.300 0.081 0.000 1.320 52 I CB -0.422 37.615 38.000 0.062 0.000 1.047 52 I HN 0.038 8.248 8.210 -0.001 0.000 0.397 53 R N -1.847 118.669 120.500 0.026 0.000 2.143 53 R HA -0.486 3.863 4.340 0.015 0.000 0.239 53 R C 2.002 178.322 176.300 0.033 0.000 1.126 53 R CA 3.164 59.275 56.100 0.019 0.000 0.927 53 R CB -1.092 29.208 30.300 0.001 0.000 0.860 53 R HN 0.074 8.348 8.270 0.007 0.000 0.433 54 E N -0.894 119.327 120.200 0.035 0.000 2.035 54 E HA -0.314 4.056 4.350 0.033 0.000 0.204 54 E C 2.296 178.929 176.600 0.056 0.000 1.025 54 E CA 2.745 59.171 56.400 0.043 0.000 0.835 54 E CB -0.679 29.052 29.700 0.051 0.000 0.764 54 E HN -0.685 7.692 8.360 0.028 0.000 0.457 55 L N -1.199 120.071 121.223 0.079 0.000 2.054 55 L HA -0.490 3.901 4.340 0.084 0.000 0.220 55 L C 2.433 179.347 176.870 0.074 0.000 1.081 55 L CA 3.254 58.148 54.840 0.091 0.000 0.780 55 L CB -0.264 41.875 42.059 0.133 0.000 0.893 55 L HN -0.285 7.996 8.230 0.085 0.000 0.438 56 A N -2.567 120.316 122.820 0.104 0.000 1.873 56 A HA -0.265 4.209 4.320 0.258 0.000 0.215 56 A C 2.035 179.654 177.584 0.058 0.000 1.186 56 A CA 3.122 55.240 52.037 0.135 0.000 0.616 56 A CB -0.911 18.143 19.000 0.090 0.000 0.823 56 A HN 0.034 8.156 8.150 0.097 0.087 0.442 57 G N -2.069 106.750 108.800 0.033 0.000 2.462 57 G HA2 -0.334 3.633 3.960 0.013 0.000 0.220 57 G HA3 -0.334 3.635 3.960 0.016 0.000 0.220 57 G C 1.397 176.298 174.900 0.002 0.000 1.121 57 G CA 1.918 47.027 45.100 0.015 0.000 0.758 57 G HN 0.054 8.286 8.290 0.038 0.081 0.559 58 I N 1.433 122.000 120.570 -0.005 0.000 2.400 58 I HA -0.304 3.861 4.170 -0.008 0.000 0.248 58 I C 1.578 177.650 176.117 -0.074 0.000 1.109 58 I CA 2.893 64.181 61.300 -0.019 0.000 1.425 58 I CB 0.087 38.089 38.000 0.002 0.000 1.094 58 I HN -0.368 7.705 8.210 0.008 0.142 0.425 59 V N 0.900 120.711 119.914 -0.171 0.000 2.252 59 V HA -0.569 3.315 4.120 -0.394 0.000 0.249 59 V C 1.601 177.555 176.094 -0.234 0.000 1.056 59 V CA 4.284 66.326 62.300 -0.429 0.000 1.022 59 V CB -1.149 30.023 31.823 -1.084 0.000 0.641 59 V HN -0.498 7.534 8.190 -0.133 0.078 0.445 60 C N -3.319 115.924 119.300 -0.095 0.000 2.413 60 C HA -0.341 4.111 4.460 -0.012 0.000 0.277 60 C C 2.336 177.313 174.990 -0.021 0.000 1.265 60 C CA 4.533 63.536 59.018 -0.025 0.000 1.752 60 C CB -0.698 27.046 27.740 0.008 0.000 1.998 60 C HN -0.622 7.574 8.230 -0.056 0.000 0.489 61 T N 0.040 114.580 114.554 -0.023 0.000 2.737 61 T HA -0.424 3.924 4.350 -0.004 0.000 0.269 61 T C 0.789 175.484 174.700 -0.009 0.000 1.040 61 T CA 3.105 65.199 62.100 -0.011 0.000 1.142 61 T CB -0.193 68.671 68.868 -0.007 0.000 0.861 61 T HN -0.634 7.490 8.240 -0.031 0.098 0.456 62 L N -2.295 118.918 121.223 -0.017 0.000 1.948 62 L HA -0.303 4.037 4.340 -0.001 0.000 0.212 62 L C 0.373 177.246 176.870 0.005 0.000 1.074 62 L CA 2.407 57.245 54.840 -0.004 0.000 0.753 62 L CB 0.147 42.209 42.059 0.005 0.000 0.888 62 L HN -0.746 7.347 8.230 -0.036 0.116 0.432 63 N N -3.590 115.117 118.700 0.011 0.000 2.399 63 N HA 0.082 4.833 4.740 0.017 0.000 0.280 63 N C 0.308 175.835 175.510 0.028 0.000 1.008 63 N CA -1.271 51.793 53.050 0.024 0.000 0.894 63 N CB 1.707 40.218 38.487 0.041 0.000 1.273 63 N HN -0.823 7.559 8.380 0.003 0.000 0.486 64 S N 6.595 122.309 115.700 0.024 0.000 2.440 64 S HA -0.259 4.224 4.470 0.022 0.000 0.238 64 S C 0.809 175.432 174.600 0.039 0.000 1.010 64 S CA 2.450 60.666 58.200 0.025 0.000 0.972 64 S CB -0.071 63.140 63.200 0.019 0.000 0.774 64 S HN 0.738 9.059 8.310 0.019 0.000 0.501 65 E N -1.703 118.527 120.200 0.049 0.000 2.274 65 E HA -0.129 4.254 4.350 0.055 0.000 0.194 65 E C -0.249 176.412 176.600 0.101 0.000 0.996 65 E CA 0.743 57.183 56.400 0.066 0.000 0.840 65 E CB 0.144 29.883 29.700 0.065 0.000 0.772 65 E HN -0.718 7.848 8.360 0.044 -0.179 0.491 66 N N -0.465 118.305 118.700 0.116 0.000 2.454 66 N HA -0.069 5.044 4.740 0.265 -0.214 0.260 66 N C -0.201 175.421 175.510 0.187 0.000 1.218 66 N CA 0.646 53.810 53.050 0.190 0.000 0.904 66 N CB 0.154 38.706 38.487 0.108 0.000 1.065 66 N HN -0.333 7.932 8.380 0.085 0.167 0.462 67 K N 2.606 123.146 120.400 0.234 0.000 2.687 67 K HA 0.260 4.596 4.320 0.027 0.000 0.249 67 K C -1.493 175.003 176.600 -0.173 0.000 0.994 67 K CA -1.026 55.292 56.287 0.053 0.000 0.913 67 K CB 3.209 35.725 32.500 0.026 0.000 1.202 67 K HN 0.358 8.809 8.250 0.335 0.000 0.460 68 V N 6.772 126.319 119.914 -0.612 0.000 2.493 68 V HA -0.285 2.768 4.120 -2.076 -0.178 0.292 68 V C -1.564 174.219 176.094 -0.518 0.000 1.016 68 V CA 1.100 62.644 62.300 -1.259 0.000 1.097 68 V CB 0.051 31.114 31.823 -1.266 0.000 0.947 68 V HN 0.659 8.616 8.190 -0.389 0.000 0.479 69 D N 7.471 127.648 120.400 -0.372 0.000 2.457 69 D HA 0.216 4.761 4.640 -0.157 0.000 0.240 69 D C -1.614 174.615 176.300 -0.118 0.000 1.041 69 D CA -1.285 52.613 54.000 -0.170 0.000 0.861 69 D CB 3.556 44.306 40.800 -0.083 0.000 1.394 69 D HN 0.304 8.416 8.370 -0.421 0.005 0.473 70 L N 0.846 122.023 121.223 -0.077 0.000 2.766 70 L HA 0.326 4.645 4.340 -0.036 0.000 0.242 70 L C 0.646 177.502 176.870 -0.023 0.000 1.136 70 L CA 0.376 55.190 54.840 -0.043 0.000 0.933 70 L CB 0.742 42.778 42.059 -0.038 0.000 1.241 70 L HN 0.340 8.526 8.230 -0.074 0.000 0.522 71 T N 0.768 115.307 114.554 -0.025 0.000 3.111 71 T HA -0.027 4.316 4.350 -0.011 0.000 0.236 71 T C 0.337 175.031 174.700 -0.009 0.000 0.984 71 T CA 1.327 63.418 62.100 -0.015 0.000 1.195 71 T CB 0.972 69.831 68.868 -0.015 0.000 0.929 71 T HN -0.225 8.259 8.240 -0.034 -0.265 0.431 72 N N 0.455 119.150 118.700 -0.009 0.000 2.806 72 N HA 0.391 5.128 4.740 -0.005 0.000 0.315 72 N C -2.302 173.210 175.510 0.003 0.000 1.738 72 N CA -1.753 51.294 53.050 -0.004 0.000 0.993 72 N CB -0.093 38.392 38.487 -0.003 0.000 1.324 72 N HN -0.231 8.282 8.380 -0.014 -0.141 0.493 73 P HA -0.012 4.447 4.420 0.065 0.000 0.271 73 P C -1.259 176.052 177.300 0.018 0.000 1.216 73 P CA 0.030 63.156 63.100 0.043 0.000 0.771 73 P CB 0.754 32.487 31.700 0.055 0.000 0.864 74 Q N -1.082 118.728 119.800 0.018 0.000 2.259 74 Q HA 0.147 4.357 4.340 -0.216 0.000 0.201 74 Q C -0.262 175.475 176.000 -0.439 0.000 0.938 74 Q CA 1.264 56.918 55.803 -0.248 0.000 0.872 74 Q CB 2.295 30.823 28.738 -0.349 0.000 0.971 74 Q HN -0.086 8.146 8.270 0.139 0.122 0.494 75 Y N -2.494 117.924 120.300 0.196 0.000 2.338 75 Y HA 0.440 5.199 4.550 0.089 -0.155 0.333 75 Y C -0.811 175.205 175.900 0.195 0.000 0.968 75 Y CA -1.945 56.242 58.100 0.144 0.000 1.123 75 Y CB 2.040 40.528 38.460 0.047 0.000 1.165 75 Y HN -0.572 7.917 8.280 0.348 0.000 0.452 76 T N 7.278 121.967 114.554 0.224 0.000 2.738 76 T HA 0.176 4.797 4.350 0.234 -0.131 0.298 76 T C -0.927 173.860 174.700 0.145 0.000 0.962 76 T CA 0.583 62.792 62.100 0.182 0.000 0.972 76 T CB 0.420 69.352 68.868 0.105 0.000 0.928 76 T HN 0.738 9.078 8.240 0.166 0.000 0.474 77 V N 7.033 127.070 119.914 0.205 0.000 2.304 77 V HA 0.589 4.919 4.120 0.054 -0.178 0.269 77 V C -1.080 175.099 176.094 0.141 0.000 1.036 77 V CA -2.746 59.641 62.300 0.145 0.000 0.840 77 V CB -0.979 30.969 31.823 0.209 0.000 1.036 77 V HN 0.106 8.475 8.190 0.300 0.000 0.466 78 V N 2.123 122.094 119.914 0.094 0.000 2.617 78 V HA 0.812 5.146 4.120 0.097 -0.157 0.298 78 V C -1.050 175.089 176.094 0.076 0.000 1.048 78 V CA -3.171 59.177 62.300 0.080 0.000 0.964 78 V CB 2.556 34.406 31.823 0.045 0.000 1.004 78 V HN 0.428 8.660 8.190 0.069 0.000 0.466 79 V N -0.893 119.059 119.914 0.063 0.000 2.304 79 V HA 0.728 5.105 4.120 0.068 -0.216 0.278 79 V C -1.576 174.487 176.094 -0.052 0.000 1.018 79 V CA -3.306 59.026 62.300 0.054 0.000 0.814 79 V CB -0.070 31.836 31.823 0.138 0.000 1.021 79 V HN 0.572 8.797 8.190 0.059 0.000 0.440 80 E N 7.662 127.835 120.200 -0.046 0.000 2.277 80 E HA 0.786 5.272 4.350 -0.155 -0.229 0.274 80 E C -1.415 175.146 176.600 -0.066 0.000 1.022 80 E CA -2.148 54.199 56.400 -0.089 0.000 0.853 80 E CB 3.206 32.872 29.700 -0.057 0.000 1.086 80 E HN 0.621 8.974 8.360 -0.011 0.000 0.397 81 I N 4.334 124.851 120.570 -0.088 0.000 2.306 81 I HA 0.449 4.831 4.170 0.030 -0.193 0.288 81 I C -0.947 175.165 176.117 -0.009 0.000 1.036 81 I CA -2.839 58.449 61.300 -0.020 0.000 1.221 81 I CB -1.180 36.805 38.000 -0.024 0.000 1.385 81 I HN -0.334 7.794 8.210 -0.137 0.000 0.472 82 I N 8.027 128.600 120.570 0.006 0.000 2.498 82 I HA 0.245 4.415 4.170 -0.001 0.000 0.290 82 I C -0.182 175.944 176.117 0.015 0.000 1.032 82 I CA -1.876 59.424 61.300 0.000 0.000 1.073 82 I CB 2.937 40.926 38.000 -0.019 0.000 1.251 82 I HN -0.124 8.093 8.210 0.013 0.000 0.426 83 K N 6.503 126.914 120.400 0.019 0.000 2.948 83 K HA -0.421 3.916 4.320 0.028 0.000 0.253 83 K C -0.763 175.870 176.600 0.055 0.000 0.970 83 K CA 1.016 57.318 56.287 0.026 0.000 0.716 83 K CB -2.867 29.637 32.500 0.006 0.000 1.249 83 K HN 0.917 9.175 8.250 0.013 0.000 0.483 84 A N -5.216 117.661 122.820 0.095 0.000 2.876 84 A HA -0.370 4.091 4.320 0.235 0.000 0.287 84 A C -1.916 175.782 177.584 0.189 0.000 1.455 84 A CA 0.795 52.947 52.037 0.192 0.000 0.744 84 A CB -0.761 18.356 19.000 0.194 0.000 1.041 84 A HN 0.230 8.401 8.150 0.079 0.026 0.500 85 V N -3.029 116.946 119.914 0.102 0.000 2.925 85 V HA 0.212 4.248 4.120 -0.139 0.000 0.311 85 V C -1.560 174.513 176.094 -0.035 0.000 1.104 85 V CA -1.689 60.588 62.300 -0.040 0.000 0.954 85 V CB 3.540 35.311 31.823 -0.086 0.000 1.022 85 V HN -0.340 7.827 8.190 0.098 0.082 0.427 86 C N 7.166 126.371 119.300 -0.159 0.000 2.322 86 C HA 0.138 4.618 4.460 0.034 0.000 0.343 86 C C -0.332 174.593 174.990 -0.108 0.000 1.190 86 C CA -0.463 58.506 59.018 -0.081 0.000 1.704 86 C CB -2.280 25.388 27.740 -0.120 0.000 2.293 86 C HN 0.489 8.535 8.230 -0.306 0.000 0.523 87 C N 9.086 128.357 119.300 -0.048 0.000 2.223 87 C HA 0.128 4.524 4.460 -0.107 0.000 0.324 87 C C -2.070 172.932 174.990 0.019 0.000 1.196 87 C CA -0.834 58.154 59.018 -0.051 0.000 1.628 87 C CB 0.641 28.353 27.740 -0.047 0.000 2.229 87 C HN 0.745 8.966 8.230 -0.015 0.000 0.486 88 L N 9.376 130.645 121.223 0.078 0.000 2.260 88 L HA 0.607 5.239 4.340 0.153 -0.200 0.289 88 L C -0.591 176.386 176.870 0.178 0.000 1.057 88 L CA -0.277 54.683 54.840 0.200 0.000 0.811 88 L CB 0.927 43.252 42.059 0.443 0.000 1.184 88 L HN 0.452 8.700 8.230 0.031 0.000 0.429 89 S N 4.922 120.681 115.700 0.099 0.000 2.456 89 S HA 0.238 4.743 4.470 0.059 0.000 0.316 89 S C -1.656 172.940 174.600 -0.007 0.000 1.089 89 S CA -1.615 56.614 58.200 0.048 0.000 1.101 89 S CB 0.696 63.910 63.200 0.024 0.000 0.995 89 S HN 0.809 9.171 8.310 0.087 0.000 0.468 90 V N 8.369 128.223 119.914 -0.101 0.000 2.350 90 V HA 0.451 4.662 4.120 -0.164 -0.189 0.276 90 V C -0.264 175.772 176.094 -0.097 0.000 1.028 90 V CA -1.351 60.805 62.300 -0.239 0.000 0.860 90 V CB 0.308 31.667 31.823 -0.774 0.000 0.990 90 V HN 0.486 8.633 8.190 -0.071 0.000 0.453 91 V N 9.819 129.732 119.914 -0.002 0.000 2.417 91 V HA 0.199 4.350 4.120 0.051 0.000 0.291 91 V C -1.610 174.540 176.094 0.093 0.000 1.024 91 V CA -1.248 61.082 62.300 0.049 0.000 0.861 91 V CB 2.218 34.065 31.823 0.041 0.000 0.985 91 V HN 0.627 8.824 8.190 0.011 0.000 0.436 92 K N 8.823 129.290 120.400 0.113 0.000 2.266 92 K HA 0.299 4.775 4.320 0.036 -0.135 0.274 92 K C -0.731 175.871 176.600 0.003 0.000 1.090 92 K CA -0.482 55.853 56.287 0.080 0.000 0.925 92 K CB 0.383 32.983 32.500 0.168 0.000 1.225 92 K HN 0.496 8.814 8.250 0.114 0.000 0.458 93 S N 6.644 122.316 115.700 -0.047 0.000 2.478 93 S HA 0.207 4.666 4.470 -0.018 0.000 0.312 93 S C -1.388 173.170 174.600 -0.069 0.000 1.094 93 S CA -0.627 57.551 58.200 -0.037 0.000 1.081 93 S CB 1.480 64.671 63.200 -0.014 0.000 1.007 93 S HN -0.211 8.052 8.310 -0.079 0.000 0.475 94 G N 4.015 112.786 108.800 -0.049 0.000 3.329 94 G HA2 0.384 4.306 3.960 -0.062 0.000 0.313 94 G HA3 0.384 4.309 3.960 -0.058 0.000 0.313 94 G C -2.137 172.746 174.900 -0.028 0.000 1.611 94 G CA -1.777 43.292 45.100 -0.052 0.000 0.991 94 G HN 0.331 8.602 8.290 -0.031 0.000 0.508 95 P HA -0.052 4.362 4.420 -0.010 0.000 0.239 95 P C -0.019 177.274 177.300 -0.012 0.000 1.184 95 P CA -0.199 62.893 63.100 -0.013 0.000 0.760 95 P CB 0.556 32.250 31.700 -0.011 0.000 0.884 96 S N 0.280 115.971 115.700 -0.016 0.000 2.488 96 S HA -0.054 4.411 4.470 -0.009 0.000 0.278 96 S C 0.223 174.817 174.600 -0.009 0.000 1.259 96 S CA 0.671 58.864 58.200 -0.012 0.000 1.061 96 S CB 0.022 63.214 63.200 -0.014 0.000 0.910 96 S HN -0.220 7.977 8.310 -0.022 0.100 0.491 97 S N 4.261 119.957 115.700 -0.006 0.000 3.486 97 S HA -0.234 4.234 4.470 -0.003 0.000 0.371 97 S C 0.379 174.976 174.600 -0.004 0.000 1.001 97 S CA 0.646 58.843 58.200 -0.004 0.000 1.164 97 S CB -0.624 62.574 63.200 -0.003 0.000 0.911 97 S HN 0.509 8.816 8.310 -0.005 0.000 0.472 98 G N 0.000 108.797 108.800 -0.005 0.000 5.446 98 G HA2 0.000 nan 3.960 nan 0.000 0.244 98 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 98 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 98 G HN 0.000 8.275 8.290 -0.005 0.012 0.925