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 3gan_1_A DATA FIRST_RESID 37 DATA SEQUENCE SLLRRAEXYQ DYXKQVPIPT NRGSLIPFTS WVGLSISXKQ LYGQPLHYLT DATA SEQUENCE NVLLQRWDQS RFXXXXXXQR LDSIIHPTKA EATIWLVEEI HRLTPSHLHX DATA SEQUENCE ALLWRSDPXY HSFIDPIFP 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 37 S HA 0.000 nan 4.470 nan 0.000 0.327 37 S C 0.000 174.640 174.600 0.066 0.000 1.055 37 S CA 0.000 58.226 58.200 0.043 0.000 1.107 37 S CB 0.000 63.223 63.200 0.039 0.000 0.593 38 L N 2.775 124.040 121.223 0.072 0.000 2.083 38 L HA 0.184 4.526 4.340 0.004 0.000 0.209 38 L C 2.082 179.014 176.870 0.103 0.000 1.083 38 L CA 1.829 56.733 54.840 0.107 0.000 0.752 38 L CB -0.821 41.280 42.059 0.070 0.000 0.899 38 L HN 0.567 nan 8.230 nan 0.000 0.433 39 L N -0.615 120.642 121.223 0.056 0.000 2.083 39 L HA -0.204 4.139 4.340 0.004 0.000 0.209 39 L C 2.755 179.649 176.870 0.041 0.000 1.083 39 L CA 1.667 56.539 54.840 0.053 0.000 0.752 39 L CB -0.476 41.615 42.059 0.054 0.000 0.899 39 L HN 0.245 nan 8.230 nan 0.000 0.433 40 R N -1.034 119.488 120.500 0.038 0.000 2.090 40 R HA -0.101 4.242 4.340 0.004 0.000 0.228 40 R C 2.426 178.761 176.300 0.057 0.000 1.110 40 R CA 1.104 57.213 56.100 0.016 0.000 0.973 40 R CB -0.064 30.250 30.300 0.023 0.000 0.869 40 R HN 0.309 nan 8.270 nan 0.000 0.440 41 R N -0.267 120.307 120.500 0.124 0.000 2.075 41 R HA -0.054 4.288 4.340 0.004 0.000 0.232 41 R C 2.301 178.804 176.300 0.339 0.000 1.126 41 R CA 1.370 57.595 56.100 0.208 0.000 0.963 41 R CB -0.278 30.154 30.300 0.219 0.000 0.858 41 R HN 0.216 nan 8.270 nan 0.000 0.435 42 A N 1.190 124.196 122.820 0.311 0.000 1.902 42 A HA -0.170 4.153 4.320 0.004 0.000 0.217 42 A C 1.279 178.949 177.584 0.144 0.000 1.181 42 A CA 0.846 52.977 52.037 0.156 0.000 0.623 42 A CB -0.351 18.517 19.000 -0.219 0.000 0.818 42 A HN 0.396 nan 8.150 nan 0.000 0.443 46 Q N 1.393 121.323 119.800 0.216 0.000 2.123 46 Q HA -0.065 4.278 4.340 0.004 0.000 0.199 46 Q C 1.580 177.612 176.000 0.053 0.000 0.966 46 Q CA 2.394 58.264 55.803 0.112 0.000 0.845 46 Q CB -0.290 28.576 28.738 0.213 0.000 0.907 46 Q HN 0.603 nan 8.270 nan 0.000 0.439 47 D N -1.321 119.128 120.400 0.082 0.000 2.182 47 D HA -0.184 4.459 4.640 0.004 0.000 0.201 47 D C 0.410 176.759 176.300 0.082 0.000 0.986 47 D CA 0.720 54.761 54.000 0.068 0.000 0.847 47 D CB -0.092 40.745 40.800 0.061 0.000 0.942 47 D HN 0.340 nan 8.370 nan 0.000 0.467 51 Q N 1.077 120.819 119.800 -0.096 0.000 2.392 51 Q HA 0.187 4.530 4.340 0.004 0.000 0.203 51 Q C -0.111 175.843 176.000 -0.076 0.000 0.917 51 Q CA 0.100 55.868 55.803 -0.058 0.000 0.939 51 Q CB 1.300 30.036 28.738 -0.003 0.000 1.063 51 Q HN -0.005 nan 8.270 nan 0.000 0.516 52 V N 3.957 123.778 119.914 -0.156 0.000 2.521 52 V HA 0.087 4.209 4.120 0.004 0.000 0.286 52 V C -2.083 173.955 176.094 -0.093 0.000 1.034 52 V CA -1.263 60.962 62.300 -0.125 0.000 1.045 52 V CB 0.238 31.937 31.823 -0.207 0.000 0.974 52 V HN 0.054 nan 8.190 nan 0.000 0.480 53 P HA 0.188 nan 4.420 nan 0.000 0.271 53 P C -0.268 176.928 177.300 -0.173 0.000 1.218 53 P CA -0.296 62.741 63.100 -0.105 0.000 0.780 53 P CB 0.422 32.069 31.700 -0.088 0.000 0.901 54 I N 4.372 124.807 120.570 -0.226 0.000 2.496 54 I HA 0.148 4.321 4.170 0.004 0.000 0.285 54 I C -1.832 173.961 176.117 -0.539 0.000 1.080 54 I CA -2.073 58.967 61.300 -0.434 0.000 1.404 54 I CB -0.002 37.790 38.000 -0.345 0.000 1.403 54 I HN 0.194 nan 8.210 nan 0.000 0.539 55 P HA 0.112 nan 4.420 nan 0.000 0.272 55 P C -0.222 176.811 177.300 -0.444 0.000 1.223 55 P CA -0.268 62.513 63.100 -0.531 0.000 0.784 55 P CB 0.331 31.704 31.700 -0.546 0.000 0.923 56 T N -1.034 113.400 114.554 -0.200 0.000 3.162 56 T HA 0.297 4.649 4.350 0.004 0.000 0.316 56 T C -0.077 174.592 174.700 -0.051 0.000 1.182 56 T CA -0.532 61.487 62.100 -0.135 0.000 1.015 56 T CB -0.985 67.837 68.868 -0.077 0.000 1.089 56 T HN 0.195 nan 8.240 nan 0.000 0.646 57 N N 2.491 121.155 118.700 -0.060 0.000 2.609 57 N HA 0.225 4.967 4.740 0.004 0.000 0.268 57 N C -1.104 174.460 175.510 0.091 0.000 1.106 57 N CA -0.530 52.568 53.050 0.080 0.000 0.823 57 N CB 1.313 39.972 38.487 0.286 0.000 1.263 57 N HN 0.448 nan 8.380 nan 0.000 0.533 58 R N 1.906 122.445 120.500 0.065 0.000 2.294 58 R HA 0.542 4.884 4.340 0.004 0.000 0.319 58 R C 0.094 176.443 176.300 0.081 0.000 0.984 58 R CA 0.183 56.325 56.100 0.071 0.000 0.861 58 R CB 0.366 30.689 30.300 0.040 0.000 1.104 58 R HN 0.745 nan 8.270 nan 0.000 0.451 59 G N 1.936 110.796 108.800 0.099 0.000 2.245 59 G HA2 -0.199 3.763 3.960 0.004 0.000 0.130 59 G HA3 -0.199 3.763 3.960 0.004 0.000 0.130 59 G C -0.554 174.415 174.900 0.116 0.000 1.040 59 G CA 0.065 45.220 45.100 0.091 0.000 0.713 59 G HN 0.619 nan 8.290 nan 0.000 0.488 60 S N -0.571 115.223 115.700 0.157 0.000 2.513 60 S HA 0.885 5.358 4.470 0.004 0.000 0.299 60 S C -0.563 174.146 174.600 0.182 0.000 1.087 60 S CA -0.637 57.674 58.200 0.184 0.000 1.012 60 S CB 1.656 65.039 63.200 0.304 0.000 1.044 60 S HN 1.099 nan 8.310 nan 0.000 0.485 61 L N 5.348 126.662 121.223 0.152 0.000 2.541 61 L HA 0.607 4.950 4.340 0.004 0.000 0.266 61 L C -1.862 175.075 176.870 0.111 0.000 0.966 61 L CA -0.461 54.467 54.840 0.148 0.000 0.871 61 L CB 1.117 43.258 42.059 0.137 0.000 1.232 61 L HN 0.709 nan 8.230 nan 0.000 0.408 62 I N 6.472 127.114 120.570 0.120 0.000 2.464 62 I HA 0.360 4.533 4.170 0.004 0.000 0.277 62 I C -2.179 174.034 176.117 0.160 0.000 1.040 62 I CA -1.796 59.569 61.300 0.108 0.000 1.153 62 I CB 1.582 39.640 38.000 0.097 0.000 1.274 62 I HN 0.373 nan 8.210 nan 0.000 0.469 63 P HA 0.176 nan 4.420 nan 0.000 0.268 63 P C -0.962 176.465 177.300 0.211 0.000 1.208 63 P CA 0.278 63.445 63.100 0.111 0.000 0.777 63 P CB 0.338 32.041 31.700 0.005 0.000 0.875 64 F N -2.363 117.515 119.950 -0.120 0.000 2.703 64 F HA 0.570 5.099 4.527 0.003 0.000 0.308 64 F C 0.121 175.819 175.800 -0.170 0.000 1.126 64 F CA -0.781 57.141 58.000 -0.130 0.000 0.959 64 F CB 1.085 39.993 39.000 -0.153 0.000 1.297 64 F HN 0.251 nan 8.300 nan 0.000 0.441 65 T N -2.047 112.417 114.554 -0.150 0.000 3.043 65 T HA 0.452 4.805 4.350 0.004 0.000 0.272 65 T C -0.028 174.579 174.700 -0.156 0.000 0.990 65 T CA 0.427 62.364 62.100 -0.271 0.000 0.897 65 T CB -0.370 68.400 68.868 -0.164 0.000 1.111 65 T HN 1.081 nan 8.240 nan 0.000 0.529 66 S N -1.186 114.529 115.700 0.024 0.000 2.579 66 S HA 0.517 4.990 4.470 0.004 0.000 0.272 66 S C -0.254 174.440 174.600 0.155 0.000 1.141 66 S CA -1.125 57.103 58.200 0.046 0.000 0.843 66 S CB 0.627 63.892 63.200 0.107 0.000 1.122 66 S HN 0.235 nan 8.310 nan 0.000 0.468 67 W N 0.512 121.986 121.300 0.290 0.000 2.381 67 W HA -0.009 4.653 4.660 0.004 0.000 0.301 67 W C 2.304 178.899 176.519 0.126 0.000 1.205 67 W CA 0.923 58.403 57.345 0.225 0.000 1.285 67 W CB -0.426 29.224 29.460 0.316 0.000 1.133 67 W HN 0.553 nan 8.180 nan 0.000 0.521 68 V N 0.521 120.647 119.914 0.354 0.000 2.358 68 V HA -0.194 3.928 4.120 0.004 0.000 0.246 68 V C 2.369 178.553 176.094 0.149 0.000 1.047 68 V CA 2.070 64.500 62.300 0.217 0.000 1.035 68 V CB -1.517 30.419 31.823 0.187 0.000 0.658 68 V HN 0.366 nan 8.190 nan 0.000 0.452 69 G N -0.037 108.850 108.800 0.146 0.000 2.422 69 G HA2 -0.244 3.718 3.960 0.004 0.000 0.218 69 G HA3 -0.244 3.718 3.960 0.004 0.000 0.218 69 G C 1.580 176.536 174.900 0.094 0.000 1.146 69 G CA 1.109 46.275 45.100 0.110 0.000 0.769 69 G HN 0.458 nan 8.290 nan 0.000 0.547 70 L N 1.962 123.235 121.223 0.083 0.000 2.046 70 L HA -0.059 4.283 4.340 0.004 0.000 0.208 70 L C 3.043 179.898 176.870 -0.025 0.000 1.077 70 L CA 2.714 57.531 54.840 -0.040 0.000 0.747 70 L CB -0.876 40.950 42.059 -0.389 0.000 0.896 70 L HN 0.321 nan 8.230 nan 0.000 0.432 71 S N -0.617 115.093 115.700 0.016 0.000 2.383 71 S HA -0.214 4.259 4.470 0.004 0.000 0.229 71 S C 2.075 176.688 174.600 0.022 0.000 1.030 71 S CA 1.647 59.841 58.200 -0.009 0.000 1.002 71 S CB -1.082 62.133 63.200 0.026 0.000 0.829 71 S HN 0.537 nan 8.310 nan 0.000 0.467 72 I N 1.732 122.332 120.570 0.051 0.000 2.252 72 I HA -0.093 4.079 4.170 0.004 0.000 0.245 72 I C 1.694 177.852 176.117 0.068 0.000 1.102 72 I CA 0.486 61.823 61.300 0.061 0.000 1.385 72 I CB -0.598 37.437 38.000 0.059 0.000 1.064 72 I HN 0.238 nan 8.210 nan 0.000 0.414 76 Q N 1.317 121.203 119.800 0.143 0.000 2.016 76 Q HA -0.003 4.340 4.340 0.004 0.000 0.200 76 Q C 1.954 178.012 176.000 0.097 0.000 0.978 76 Q CA 1.571 57.440 55.803 0.109 0.000 0.833 76 Q CB -0.011 28.772 28.738 0.076 0.000 0.895 76 Q HN 0.222 nan 8.270 nan 0.000 0.427 77 L N -0.987 120.283 121.223 0.078 0.000 2.056 77 L HA -0.170 4.173 4.340 0.004 0.000 0.207 77 L C 1.792 178.612 176.870 -0.083 0.000 1.078 77 L CA 1.142 55.953 54.840 -0.049 0.000 0.749 77 L CB -0.254 41.697 42.059 -0.181 0.000 0.901 77 L HN 0.243 nan 8.230 nan 0.000 0.433 78 Y N -0.244 120.153 120.300 0.161 0.000 2.500 78 Y HA 0.222 4.774 4.550 0.004 0.000 0.270 78 Y C 1.718 177.702 175.900 0.141 0.000 1.134 78 Y CA 0.330 58.533 58.100 0.171 0.000 1.293 78 Y CB -0.080 38.555 38.460 0.291 0.000 1.063 78 Y HN 0.215 nan 8.280 nan 0.000 0.534 79 G N 1.205 110.163 108.800 0.263 0.000 2.314 79 G HA2 -0.236 3.726 3.960 0.004 0.000 0.292 79 G HA3 -0.236 3.726 3.960 0.004 0.000 0.292 79 G C -0.267 174.765 174.900 0.220 0.000 1.059 79 G CA -0.054 45.166 45.100 0.199 0.000 0.982 79 G HN 0.320 nan 8.290 nan 0.000 0.505 80 Q N -0.486 119.475 119.800 0.269 0.000 2.413 80 Q HA 0.536 4.879 4.340 0.004 0.000 0.276 80 Q C -2.417 173.718 176.000 0.226 0.000 1.099 80 Q CA -1.715 54.242 55.803 0.258 0.000 0.814 80 Q CB 3.209 32.166 28.738 0.365 0.000 1.379 80 Q HN 0.322 nan 8.270 nan 0.000 0.436 81 P HA 0.397 nan 4.420 nan 0.000 0.278 81 P C -0.799 176.614 177.300 0.188 0.000 1.258 81 P CA -0.400 62.813 63.100 0.189 0.000 0.811 81 P CB 1.131 32.954 31.700 0.205 0.000 1.063 82 L N 0.414 121.741 121.223 0.174 0.000 2.319 82 L HA 0.403 4.745 4.340 0.004 0.000 0.267 82 L C 0.942 177.968 176.870 0.260 0.000 1.011 82 L CA -1.127 53.821 54.840 0.181 0.000 0.818 82 L CB 1.368 43.486 42.059 0.098 0.000 1.316 82 L HN 0.519 nan 8.230 nan 0.000 0.432 83 H N 0.364 119.552 119.070 0.197 0.000 2.707 83 H HA -0.051 4.507 4.556 0.004 0.000 0.359 83 H C 0.409 175.926 175.328 0.315 0.000 1.113 83 H CA 0.439 56.666 56.048 0.299 0.000 1.422 83 H CB 1.033 30.939 29.762 0.240 0.000 1.443 83 H HN 0.631 nan 8.280 nan 0.000 0.591 84 Y N 4.025 124.443 120.300 0.197 0.000 2.073 84 Y HA -0.360 4.192 4.550 0.004 0.000 0.270 84 Y C 2.003 178.015 175.900 0.188 0.000 1.226 84 Y CA 2.442 60.670 58.100 0.213 0.000 1.117 84 Y CB -0.380 38.222 38.460 0.237 0.000 0.939 84 Y HN 0.632 nan 8.280 nan 0.000 0.504 85 L N -1.197 120.243 121.223 0.361 0.000 2.141 85 L HA -0.199 4.143 4.340 0.004 0.000 0.209 85 L C 2.337 179.002 176.870 -0.340 0.000 1.094 85 L CA 1.616 56.315 54.840 -0.236 0.000 0.763 85 L CB -0.809 40.813 42.059 -0.729 0.000 0.908 85 L HN 0.248 nan 8.230 nan 0.000 0.437 86 T N -0.565 113.965 114.554 -0.040 0.000 2.737 86 T HA -0.123 4.230 4.350 0.004 0.000 0.265 86 T C 1.721 176.372 174.700 -0.081 0.000 1.038 86 T CA 1.291 63.423 62.100 0.053 0.000 1.144 86 T CB -0.242 68.734 68.868 0.181 0.000 0.866 86 T HN 0.294 nan 8.240 nan 0.000 0.434 87 N N 1.088 119.780 118.700 -0.014 0.000 2.104 87 N HA -0.079 4.664 4.740 0.004 0.000 0.190 87 N C 1.983 177.482 175.510 -0.017 0.000 1.024 87 N CA 0.808 53.892 53.050 0.056 0.000 0.853 87 N CB -0.729 37.879 38.487 0.201 0.000 1.008 87 N HN 0.214 nan 8.380 nan 0.000 0.424 88 V N 1.463 121.148 119.914 -0.382 0.000 2.343 88 V HA -0.168 3.955 4.120 0.004 0.000 0.247 88 V C 2.362 178.212 176.094 -0.407 0.000 1.051 88 V CA 1.056 62.946 62.300 -0.684 0.000 1.036 88 V CB -0.511 30.755 31.823 -0.929 0.000 0.654 88 V HN 0.195 nan 8.190 nan 0.000 0.451 89 L N -0.444 120.527 121.223 -0.420 0.000 2.093 89 L HA -0.078 4.265 4.340 0.004 0.000 0.208 89 L C 2.137 178.580 176.870 -0.713 0.000 1.085 89 L CA 1.769 56.254 54.840 -0.592 0.000 0.755 89 L CB -0.504 41.149 42.059 -0.677 0.000 0.904 89 L HN 0.189 nan 8.230 nan 0.000 0.435 90 L N -0.765 120.187 121.223 -0.452 0.000 2.056 90 L HA -0.215 4.128 4.340 0.004 0.000 0.207 90 L C 2.676 179.580 176.870 0.057 0.000 1.078 90 L CA 1.699 56.419 54.840 -0.200 0.000 0.749 90 L CB -0.579 41.486 42.059 0.009 0.000 0.901 90 L HN 0.476 nan 8.230 nan 0.000 0.433 91 Q N 0.284 120.123 119.800 0.064 0.000 2.119 91 Q HA -0.195 4.148 4.340 0.004 0.000 0.201 91 Q C 2.354 178.443 176.000 0.148 0.000 0.972 91 Q CA 1.323 57.229 55.803 0.171 0.000 0.847 91 Q CB 0.106 28.997 28.738 0.256 0.000 0.903 91 Q HN 0.396 nan 8.270 nan 0.000 0.433 92 R N -0.619 119.890 120.500 0.015 0.000 2.091 92 R HA -0.168 4.175 4.340 0.004 0.000 0.238 92 R C 1.996 178.426 176.300 0.217 0.000 1.136 92 R CA 1.533 57.665 56.100 0.053 0.000 0.959 92 R CB -0.329 29.933 30.300 -0.063 0.000 0.856 92 R HN 0.417 nan 8.270 nan 0.000 0.437 93 W N 1.587 122.888 121.300 0.002 0.000 2.358 93 W HA -0.126 4.536 4.660 0.004 0.000 0.303 93 W C 1.750 178.429 176.519 0.265 0.000 1.208 93 W CA 0.430 57.767 57.345 -0.013 0.000 1.274 93 W CB -0.927 28.234 29.460 -0.498 0.000 1.138 93 W HN 0.110 nan 8.180 nan 0.000 0.515 94 D N -0.342 120.425 120.400 0.612 0.000 2.097 94 D HA -0.179 4.463 4.640 0.004 0.000 0.195 94 D C 2.044 178.667 176.300 0.539 0.000 0.989 94 D CA 1.521 55.854 54.000 0.555 0.000 0.827 94 D CB -0.543 40.553 40.800 0.493 0.000 0.966 94 D HN 0.298 nan 8.370 nan 0.000 0.456 95 Q N 0.268 120.360 119.800 0.486 0.000 2.181 95 Q HA -0.131 4.212 4.340 0.004 0.000 0.205 95 Q C 2.150 178.421 176.000 0.452 0.000 0.980 95 Q CA 1.607 57.697 55.803 0.478 0.000 0.862 95 Q CB -0.181 28.690 28.738 0.222 0.000 0.905 95 Q HN 0.272 nan 8.270 nan 0.000 0.429 96 S N 0.383 116.285 115.700 0.336 0.000 2.474 96 S HA -0.074 4.399 4.470 0.004 0.000 0.235 96 S C 1.629 176.350 174.600 0.203 0.000 0.997 96 S CA 0.446 58.793 58.200 0.246 0.000 0.949 96 S CB -0.041 63.292 63.200 0.222 0.000 0.766 96 S HN 0.291 nan 8.310 nan 0.000 0.517 97 R N -0.562 120.051 120.500 0.188 0.000 2.275 97 R HA 0.270 4.613 4.340 0.004 0.000 0.199 97 R C -0.056 176.213 176.300 -0.052 0.000 0.989 97 R CA 0.032 56.144 56.100 0.021 0.000 1.016 97 R CB -0.190 30.055 30.300 -0.093 0.000 0.918 97 R HN 0.399 nan 8.270 nan 0.000 0.473 106 R N 2.511 122.905 120.500 -0.176 0.000 2.537 106 R HA 0.059 4.401 4.340 0.004 0.000 0.280 106 R C 1.165 177.263 176.300 -0.336 0.000 1.058 106 R CA -0.253 55.697 56.100 -0.251 0.000 1.057 106 R CB 0.536 30.682 30.300 -0.257 0.000 0.973 106 R HN 0.616 nan 8.270 nan 0.000 0.438 107 L N 3.431 124.386 121.223 -0.446 0.000 2.081 107 L HA -0.235 4.108 4.340 0.004 0.000 0.212 107 L C 1.525 177.954 176.870 -0.736 0.000 1.080 107 L CA 2.109 56.607 54.840 -0.570 0.000 0.754 107 L CB -0.528 41.112 42.059 -0.699 0.000 0.893 107 L HN 0.750 nan 8.230 nan 0.000 0.433 108 D N -2.006 117.787 120.400 -1.012 0.000 2.378 108 D HA -0.112 4.530 4.640 0.004 0.000 0.227 108 D C 1.818 177.892 176.300 -0.377 0.000 1.012 108 D CA 0.966 54.462 54.000 -0.839 0.000 0.905 108 D CB -0.589 39.700 40.800 -0.851 0.000 0.895 108 D HN 0.513 nan 8.370 nan 0.000 0.532 109 S N -0.662 114.858 115.700 -0.300 0.000 2.528 109 S HA 0.115 4.588 4.470 0.004 0.000 0.219 109 S C 1.832 176.363 174.600 -0.115 0.000 0.985 109 S CA -0.203 57.896 58.200 -0.168 0.000 0.914 109 S CB -0.412 62.703 63.200 -0.142 0.000 0.776 109 S HN 0.306 nan 8.310 nan 0.000 0.526 110 I N 0.665 121.152 120.570 -0.139 0.000 2.729 110 I HA 0.249 4.422 4.170 0.004 0.000 0.256 110 I C 0.003 176.114 176.117 -0.010 0.000 1.115 110 I CA 0.428 61.685 61.300 -0.071 0.000 1.446 110 I CB 0.217 38.168 38.000 -0.081 0.000 1.176 110 I HN 0.237 nan 8.210 nan 0.000 0.446 111 I N 1.057 121.627 120.570 -0.001 0.000 2.389 111 I HA 0.216 4.389 4.170 0.004 0.000 0.288 111 I C 0.054 176.281 176.117 0.184 0.000 0.999 111 I CA -0.519 60.859 61.300 0.130 0.000 1.129 111 I CB 0.657 38.806 38.000 0.247 0.000 1.288 111 I HN 0.150 nan 8.210 nan 0.000 0.444 112 H N 8.468 127.600 119.070 0.103 0.000 2.928 112 H HA 0.073 4.631 4.556 0.004 0.000 0.338 112 H C -1.768 173.686 175.328 0.210 0.000 1.047 112 H CA -0.697 55.419 56.048 0.113 0.000 1.435 112 H CB 1.549 31.358 29.762 0.078 0.000 1.428 112 H HN 0.282 nan 8.280 nan 0.000 0.590 113 P HA -0.140 nan 4.420 nan 0.000 0.216 113 P C 1.326 178.788 177.300 0.271 0.000 1.150 113 P CA 1.929 65.205 63.100 0.293 0.000 0.843 113 P CB 0.237 32.025 31.700 0.147 0.000 0.787 114 T N -0.666 114.192 114.554 0.506 0.000 2.777 114 T HA -0.161 4.191 4.350 0.004 0.000 0.266 114 T C 1.760 176.598 174.700 0.229 0.000 1.040 114 T CA 1.450 63.748 62.100 0.331 0.000 1.141 114 T CB -0.395 68.635 68.868 0.268 0.000 0.868 114 T HN 0.260 nan 8.240 nan 0.000 0.444 115 K N 1.091 121.636 120.400 0.242 0.000 2.076 115 K HA 0.117 4.439 4.320 0.004 0.000 0.204 115 K C 2.532 179.238 176.600 0.177 0.000 1.051 115 K CA 0.973 57.361 56.287 0.168 0.000 0.949 115 K CB -0.324 32.267 32.500 0.151 0.000 0.726 115 K HN 0.222 nan 8.250 nan 0.000 0.443 116 A N 1.724 124.667 122.820 0.205 0.000 1.865 116 A HA -0.262 4.060 4.320 0.004 0.000 0.217 116 A C 2.103 179.747 177.584 0.101 0.000 1.191 116 A CA 1.997 54.155 52.037 0.202 0.000 0.623 116 A CB -0.814 18.158 19.000 -0.047 0.000 0.826 116 A HN 0.637 nan 8.150 nan 0.000 0.444 117 E N -0.200 119.999 120.200 -0.002 0.000 2.058 117 E HA -0.175 4.178 4.350 0.004 0.000 0.194 117 E C 2.172 178.778 176.600 0.010 0.000 0.997 117 E CA 1.239 57.603 56.400 -0.059 0.000 0.801 117 E CB -0.312 29.413 29.700 0.043 0.000 0.746 117 E HN 0.519 nan 8.360 nan 0.000 0.450 118 A N 0.309 123.222 122.820 0.155 0.000 1.948 118 A HA -0.208 4.114 4.320 0.004 0.000 0.220 118 A C 2.379 180.057 177.584 0.156 0.000 1.177 118 A CA 2.204 54.369 52.037 0.212 0.000 0.636 118 A CB -1.021 18.078 19.000 0.165 0.000 0.815 118 A HN 0.386 nan 8.150 nan 0.000 0.449 119 T N 0.326 114.952 114.554 0.118 0.000 2.746 119 T HA -0.095 4.258 4.350 0.004 0.000 0.267 119 T C 1.794 176.546 174.700 0.086 0.000 1.039 119 T CA 1.502 63.667 62.100 0.108 0.000 1.142 119 T CB -0.424 68.514 68.868 0.116 0.000 0.866 119 T HN 0.460 nan 8.240 nan 0.000 0.444 120 I N -0.588 120.000 120.570 0.031 0.000 2.163 120 I HA -0.197 3.976 4.170 0.004 0.000 0.243 120 I C 2.301 178.364 176.117 -0.090 0.000 1.085 120 I CA 1.533 62.777 61.300 -0.093 0.000 1.347 120 I CB -0.419 37.445 38.000 -0.226 0.000 1.044 120 I HN 0.357 nan 8.210 nan 0.000 0.408 121 W N 0.757 122.043 121.300 -0.023 0.000 2.342 121 W HA -0.173 4.489 4.660 0.004 0.000 0.297 121 W C 2.436 178.914 176.519 -0.069 0.000 1.213 121 W CA 0.307 57.613 57.345 -0.065 0.000 1.251 121 W CB -0.284 29.122 29.460 -0.090 0.000 1.136 121 W HN 0.091 nan 8.180 nan 0.000 0.526 122 L N -0.865 120.466 121.223 0.180 0.000 2.109 122 L HA -0.171 4.171 4.340 0.004 0.000 0.207 122 L C 2.149 179.006 176.870 -0.022 0.000 1.086 122 L CA 0.606 55.488 54.840 0.070 0.000 0.760 122 L CB -0.966 41.126 42.059 0.056 0.000 0.910 122 L HN -0.134 nan 8.230 nan 0.000 0.437 123 V N -0.101 119.776 119.914 -0.062 0.000 2.453 123 V HA -0.229 3.893 4.120 0.004 0.000 0.247 123 V C 2.461 178.357 176.094 -0.331 0.000 1.048 123 V CA 1.738 63.891 62.300 -0.245 0.000 1.049 123 V CB -0.237 31.454 31.823 -0.221 0.000 0.672 123 V HN 0.438 nan 8.190 nan 0.000 0.457 124 E N 0.889 121.038 120.200 -0.084 0.000 2.106 124 E HA -0.264 4.089 4.350 0.004 0.000 0.192 124 E C 2.127 178.735 176.600 0.012 0.000 0.984 124 E CA 1.820 58.243 56.400 0.038 0.000 0.806 124 E CB -0.244 29.567 29.700 0.185 0.000 0.750 124 E HN 0.686 nan 8.360 nan 0.000 0.458 125 E N -0.177 120.024 120.200 0.003 0.000 2.106 125 E HA -0.146 4.207 4.350 0.004 0.000 0.192 125 E C 1.992 178.548 176.600 -0.074 0.000 0.984 125 E CA 1.264 57.651 56.400 -0.022 0.000 0.806 125 E CB -0.168 29.522 29.700 -0.017 0.000 0.750 125 E HN 0.413 nan 8.360 nan 0.000 0.458 126 I N 0.191 120.677 120.570 -0.140 0.000 2.226 126 I HA -0.273 3.900 4.170 0.004 0.000 0.245 126 I C 2.003 178.046 176.117 -0.123 0.000 1.100 126 I CA 1.474 62.676 61.300 -0.163 0.000 1.374 126 I CB -0.317 37.539 38.000 -0.240 0.000 1.057 126 I HN 0.266 nan 8.210 nan 0.000 0.413 127 H N -0.243 118.723 119.070 -0.173 0.000 2.462 127 H HA 0.006 4.565 4.556 0.004 0.000 0.292 127 H C 2.346 177.392 175.328 -0.471 0.000 1.049 127 H CA 0.433 56.263 56.048 -0.363 0.000 1.334 127 H CB 0.205 29.735 29.762 -0.387 0.000 1.404 127 H HN 0.218 nan 8.280 nan 0.000 0.544 128 R N 0.269 120.701 120.500 -0.113 0.000 2.075 128 R HA 0.003 4.345 4.340 0.004 0.000 0.226 128 R C 1.863 178.128 176.300 -0.059 0.000 1.114 128 R CA 0.851 56.909 56.100 -0.070 0.000 0.972 128 R CB 0.107 30.384 30.300 -0.037 0.000 0.869 128 R HN 0.271 nan 8.270 nan 0.000 0.437 129 L N -0.243 120.946 121.223 -0.057 0.000 2.416 129 L HA 0.045 4.388 4.340 0.004 0.000 0.216 129 L C 2.105 178.951 176.870 -0.039 0.000 1.098 129 L CA 0.964 55.778 54.840 -0.043 0.000 0.840 129 L CB -0.007 42.026 42.059 -0.044 0.000 0.981 129 L HN 0.330 nan 8.230 nan 0.000 0.462 130 T N -4.259 110.267 114.554 -0.047 0.000 2.999 130 T HA 0.245 4.598 4.350 0.004 0.000 0.247 130 T C -1.527 173.144 174.700 -0.047 0.000 1.012 130 T CA -0.302 61.770 62.100 -0.046 0.000 1.048 130 T CB -1.035 67.801 68.868 -0.053 0.000 1.020 130 T HN -0.018 nan 8.240 nan 0.000 0.478 131 P HA 0.392 nan 4.420 nan 0.000 0.275 131 P C -0.197 177.094 177.300 -0.016 0.000 1.228 131 P CA -0.293 62.785 63.100 -0.037 0.000 0.786 131 P CB 0.965 32.673 31.700 0.013 0.000 0.927 132 S N 0.320 115.991 115.700 -0.047 0.000 2.610 132 S HA 0.182 4.655 4.470 0.004 0.000 0.273 132 S C 1.128 175.679 174.600 -0.082 0.000 1.274 132 S CA -0.226 57.920 58.200 -0.090 0.000 1.023 132 S CB 0.352 63.456 63.200 -0.160 0.000 0.962 132 S HN 0.629 nan 8.310 nan 0.000 0.523 133 H N 1.435 120.484 119.070 -0.034 0.000 2.457 133 H HA 0.080 4.639 4.556 0.004 0.000 0.294 133 H C 1.672 176.906 175.328 -0.156 0.000 1.064 133 H CA 1.153 57.146 56.048 -0.091 0.000 1.330 133 H CB -0.312 29.423 29.762 -0.044 0.000 1.395 133 H HN 0.506 nan 8.280 nan 0.000 0.541 134 L N 0.145 121.149 121.223 -0.366 0.000 2.046 134 L HA -0.081 4.262 4.340 0.004 0.000 0.208 134 L C 1.553 178.313 176.870 -0.184 0.000 1.077 134 L CA 1.204 55.907 54.840 -0.229 0.000 0.747 134 L CB -0.288 41.625 42.059 -0.244 0.000 0.896 134 L HN 0.452 nan 8.230 nan 0.000 0.432 138 L N 0.731 121.733 121.223 -0.370 0.000 2.012 138 L HA -0.181 4.162 4.340 0.004 0.000 0.210 138 L C 2.527 179.197 176.870 -0.333 0.000 1.073 138 L CA 1.868 56.529 54.840 -0.298 0.000 0.748 138 L CB -0.498 41.399 42.059 -0.270 0.000 0.891 138 L HN 0.498 nan 8.230 nan 0.000 0.431 139 L N -1.572 119.347 121.223 -0.507 0.000 2.012 139 L HA -0.256 4.087 4.340 0.004 0.000 0.210 139 L C 2.601 179.346 176.870 -0.209 0.000 1.073 139 L CA 1.482 56.099 54.840 -0.371 0.000 0.748 139 L CB -0.617 41.172 42.059 -0.449 0.000 0.891 139 L HN 0.424 nan 8.230 nan 0.000 0.431 140 W N 0.072 121.041 121.300 -0.551 0.000 2.388 140 W HA -0.109 4.554 4.660 0.004 0.000 0.294 140 W C 2.704 178.917 176.519 -0.510 0.000 1.212 140 W CA 0.645 57.492 57.345 -0.831 0.000 1.271 140 W CB -0.926 27.678 29.460 -1.427 0.000 1.126 140 W HN 0.198 nan 8.180 nan 0.000 0.535 141 R N 0.563 120.988 120.500 -0.125 0.000 2.127 141 R HA -0.138 4.205 4.340 0.004 0.000 0.238 141 R C 1.659 177.943 176.300 -0.026 0.000 1.134 141 R CA 1.931 57.993 56.100 -0.062 0.000 0.975 141 R CB -0.212 30.044 30.300 -0.073 0.000 0.865 141 R HN -0.054 nan 8.270 nan 0.000 0.447 142 S N -0.598 115.081 115.700 -0.035 0.000 2.575 142 S HA 0.007 4.480 4.470 0.004 0.000 0.215 142 S C -0.314 174.309 174.600 0.038 0.000 0.966 142 S CA -0.063 58.135 58.200 -0.004 0.000 0.911 142 S CB 0.441 63.626 63.200 -0.024 0.000 0.780 142 S HN 0.296 nan 8.310 nan 0.000 0.514 143 D N 2.252 122.701 120.400 0.081 0.000 2.421 143 D HA 0.336 4.979 4.640 0.004 0.000 0.254 143 D C -2.589 173.827 176.300 0.194 0.000 1.238 143 D CA -2.169 51.916 54.000 0.142 0.000 0.919 143 D CB 1.641 42.567 40.800 0.211 0.000 1.152 143 D HN -0.018 nan 8.370 nan 0.000 0.552 147 H N 1.095 119.561 119.070 -1.006 0.000 2.489 147 H HA 0.016 4.575 4.556 0.004 0.000 0.293 147 H C 1.671 176.809 175.328 -0.317 0.000 1.066 147 H CA 1.343 56.959 56.048 -0.721 0.000 1.305 147 H CB -0.333 28.977 29.762 -0.754 0.000 1.386 147 H HN 0.481 nan 8.280 nan 0.000 0.551 148 S N 0.492 116.188 115.700 -0.007 0.000 2.500 148 S HA -0.105 4.367 4.470 0.004 0.000 0.239 148 S C 1.151 175.539 174.600 -0.353 0.000 0.989 148 S CA 0.506 58.609 58.200 -0.163 0.000 0.951 148 S CB -0.630 62.388 63.200 -0.304 0.000 0.759 148 S HN 0.341 nan 8.310 nan 0.000 0.523 149 F N 1.164 121.109 119.950 -0.007 0.000 2.639 149 F HA 0.530 5.059 4.527 0.004 0.000 0.302 149 F C 0.422 176.256 175.800 0.056 0.000 1.097 149 F CA -0.734 57.253 58.000 -0.022 0.000 1.294 149 F CB 0.249 39.142 39.000 -0.179 0.000 1.027 149 F HN 0.125 nan 8.300 nan 0.000 0.550 150 I N 0.588 121.247 120.570 0.150 0.000 2.354 150 I HA 0.178 4.350 4.170 0.004 0.000 0.292 150 I C -0.450 175.714 176.117 0.077 0.000 0.989 150 I CA -0.926 60.432 61.300 0.097 0.000 1.188 150 I CB 0.897 38.834 38.000 -0.105 0.000 1.342 150 I HN -0.171 nan 8.210 nan 0.000 0.457 151 D N 8.186 128.669 120.400 0.138 0.000 2.455 151 D HA 0.143 4.785 4.640 0.004 0.000 0.241 151 D C -1.950 174.386 176.300 0.060 0.000 1.138 151 D CA -0.686 53.374 54.000 0.099 0.000 0.877 151 D CB 0.316 41.197 40.800 0.134 0.000 1.187 151 D HN 0.267 nan 8.370 nan 0.000 0.451 152 P HA 0.083 nan 4.420 nan 0.000 0.270 152 P C 1.107 178.382 177.300 -0.041 0.000 1.223 152 P CA -0.243 62.852 63.100 -0.007 0.000 0.785 152 P CB 0.875 32.582 31.700 0.012 0.000 0.923 153 I N -0.360 120.126 120.570 -0.139 0.000 2.286 153 I HA -0.175 3.997 4.170 0.004 0.000 0.248 153 I C 0.581 176.366 176.117 -0.554 0.000 1.115 153 I CA 1.543 62.600 61.300 -0.405 0.000 1.392 153 I CB -0.306 37.319 38.000 -0.625 0.000 1.065 153 I HN 0.164 nan 8.210 nan 0.000 0.418 154 F N 1.428 121.390 119.950 0.021 0.000 2.451 154 F HA 0.403 4.932 4.527 0.004 0.000 0.367 154 F C -1.755 174.057 175.800 0.021 0.000 1.100 154 F CA -2.427 55.585 58.000 0.021 0.000 1.171 154 F CB -0.520 38.484 39.000 0.007 0.000 1.405 154 F HN -0.161 nan 8.300 nan 0.000 0.482 155 P HA 0.000 nan 4.420 nan 0.000 0.216 155 P CA 0.000 63.159 63.100 0.098 0.000 0.800 155 P CB 0.000 31.753 31.700 0.089 0.000 0.726