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 3nqr_1_B DATA FIRST_RESID 65 DATA SEQUENCE ADQRVRDIXI PRSQXITLKR NQTLDECLDV IIESAHSRFP VISEXXDHIE DATA SEQUENCE GILXAKDLLP FXRSDAXAFS XDKVLRTAVV VPESKRVDRX LKEFRSQRYH DATA SEQUENCE XAIVIDEFGG VSGLVTIEDI LELIVG 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 65 A HA 0.000 nan 4.320 nan 0.000 0.244 65 A C 0.000 177.590 177.584 0.009 0.000 1.274 65 A CA 0.000 52.042 52.037 0.008 0.000 0.836 65 A CB 0.000 19.006 19.000 0.010 0.000 0.831 66 D N 1.039 121.443 120.400 0.007 0.000 3.018 66 D HA 0.453 5.094 4.640 0.003 0.000 0.331 66 D C 0.116 176.420 176.300 0.006 0.000 1.334 66 D CA 0.260 54.264 54.000 0.007 0.000 0.900 66 D CB 0.562 41.365 40.800 0.005 0.000 1.059 66 D HN 0.346 nan 8.370 nan 0.000 0.498 67 Q N 0.500 120.305 119.800 0.008 0.000 2.193 67 Q HA 0.530 4.872 4.340 0.003 0.000 0.246 67 Q C 0.239 176.244 176.000 0.008 0.000 0.959 67 Q CA -0.630 55.177 55.803 0.007 0.000 0.904 67 Q CB 1.322 30.064 28.738 0.007 0.000 1.238 67 Q HN 0.264 nan 8.270 nan 0.000 0.469 68 R N -0.208 120.297 120.500 0.007 0.000 2.596 68 R HA 0.430 4.772 4.340 0.003 0.000 0.267 68 R C 0.399 176.704 176.300 0.009 0.000 1.026 68 R CA -0.698 55.406 56.100 0.008 0.000 1.087 68 R CB 0.218 30.521 30.300 0.004 0.000 1.132 68 R HN 0.335 nan 8.270 nan 0.000 0.531 69 V N 1.342 121.263 119.914 0.011 0.000 2.278 69 V HA -0.313 3.809 4.120 0.003 0.000 0.251 69 V C 2.704 178.802 176.094 0.007 0.000 1.062 69 V CA 2.438 64.744 62.300 0.011 0.000 1.038 69 V CB -0.830 31.001 31.823 0.014 0.000 0.646 69 V HN 0.826 nan 8.190 nan 0.000 0.447 70 R N -0.065 120.440 120.500 0.007 0.000 2.154 70 R HA -0.228 4.114 4.340 0.003 0.000 0.248 70 R C 1.925 178.228 176.300 0.006 0.000 1.155 70 R CA 2.057 58.161 56.100 0.007 0.000 0.979 70 R CB -0.367 29.938 30.300 0.009 0.000 0.869 70 R HN 0.586 nan 8.270 nan 0.000 0.452 71 D N 0.368 120.771 120.400 0.006 0.000 2.264 71 D HA -0.056 4.586 4.640 0.003 0.000 0.208 71 D C 1.194 177.495 176.300 0.003 0.000 0.966 71 D CA 1.288 55.291 54.000 0.005 0.000 0.864 71 D CB 0.018 40.821 40.800 0.005 0.000 0.933 71 D HN 0.447 nan 8.370 nan 0.000 0.499 75 P HA 0.229 nan 4.420 nan 0.000 0.268 75 P C 1.062 178.361 177.300 -0.002 0.000 1.208 75 P CA -0.229 62.871 63.100 -0.001 0.000 0.777 75 P CB 1.003 32.706 31.700 0.004 0.000 0.875 76 R N 2.173 122.674 120.500 0.003 0.000 2.134 76 R HA -0.220 4.122 4.340 0.003 0.000 0.248 76 R C 1.787 178.090 176.300 0.005 0.000 1.143 76 R CA 2.672 58.774 56.100 0.003 0.000 0.957 76 R CB -0.825 29.478 30.300 0.006 0.000 0.867 76 R HN 0.625 nan 8.270 nan 0.000 0.441 77 S N -0.369 115.335 115.700 0.006 0.000 2.507 77 S HA -0.055 4.417 4.470 0.003 0.000 0.235 77 S C 0.692 175.299 174.600 0.013 0.000 0.988 77 S CA 0.282 58.487 58.200 0.008 0.000 0.944 77 S CB -0.005 63.199 63.200 0.007 0.000 0.762 77 S HN 0.409 nan 8.310 nan 0.000 0.526 81 T N 4.146 118.808 114.554 0.180 0.000 2.926 81 T HA 0.948 5.299 4.350 0.003 0.000 0.289 81 T C -0.377 174.396 174.700 0.122 0.000 1.054 81 T CA -0.879 61.322 62.100 0.167 0.000 1.015 81 T CB 2.642 71.565 68.868 0.091 0.000 1.167 81 T HN 0.329 nan 8.240 nan 0.000 0.526 82 L N 0.317 121.597 121.223 0.094 0.000 2.341 82 L HA 0.605 4.947 4.340 0.003 0.000 0.267 82 L C 0.043 176.937 176.870 0.041 0.000 1.009 82 L CA -1.259 53.601 54.840 0.034 0.000 0.819 82 L CB 2.151 44.209 42.059 -0.001 0.000 1.323 82 L HN 0.595 nan 8.230 nan 0.000 0.425 83 K N -0.095 120.321 120.400 0.027 0.000 2.098 83 K HA 0.232 4.553 4.320 0.003 0.000 0.261 83 K C 0.820 177.438 176.600 0.031 0.000 0.987 83 K CA -0.639 55.666 56.287 0.029 0.000 0.916 83 K CB 1.757 34.270 32.500 0.021 0.000 1.039 83 K HN 0.498 nan 8.250 nan 0.000 0.455 84 R N -0.468 120.048 120.500 0.028 0.000 2.339 84 R HA -0.041 4.300 4.340 0.003 0.000 0.199 84 R C 1.137 177.441 176.300 0.007 0.000 1.018 84 R CA 1.182 57.292 56.100 0.016 0.000 1.036 84 R CB -2.024 28.282 30.300 0.009 0.000 0.899 84 R HN 0.779 nan 8.270 nan 0.000 0.473 85 N N -0.142 118.567 118.700 0.016 0.000 2.204 85 N HA 0.161 4.903 4.740 0.003 0.000 0.219 85 N C 0.293 175.819 175.510 0.027 0.000 1.151 85 N CA -0.392 52.667 53.050 0.015 0.000 0.867 85 N CB 0.156 38.650 38.487 0.011 0.000 1.043 85 N HN 0.632 nan 8.380 nan 0.000 0.516 86 Q N 1.001 120.825 119.800 0.039 0.000 2.259 86 Q HA 0.287 4.629 4.340 0.003 0.000 0.249 86 Q C 0.458 176.503 176.000 0.075 0.000 0.914 86 Q CA -0.506 55.319 55.803 0.037 0.000 0.904 86 Q CB 1.338 30.082 28.738 0.011 0.000 1.213 86 Q HN 0.655 nan 8.270 nan 0.000 0.428 87 T N -1.042 113.539 114.554 0.045 0.000 2.701 87 T HA 0.002 4.354 4.350 0.003 0.000 0.303 87 T C 1.071 175.757 174.700 -0.022 0.000 1.030 87 T CA -0.660 61.475 62.100 0.057 0.000 1.010 87 T CB 0.446 69.325 68.868 0.019 0.000 1.007 87 T HN 0.493 nan 8.240 nan 0.000 0.532 88 L N 0.636 121.796 121.223 -0.105 0.000 2.046 88 L HA -0.002 4.340 4.340 0.003 0.000 0.208 88 L C 1.994 178.714 176.870 -0.251 0.000 1.077 88 L CA 1.920 56.509 54.840 -0.418 0.000 0.747 88 L CB -1.340 40.436 42.059 -0.471 0.000 0.896 88 L HN 0.713 nan 8.230 nan 0.000 0.432 89 D N -0.405 119.913 120.400 -0.137 0.000 2.117 89 D HA -0.177 4.465 4.640 0.003 0.000 0.197 89 D C 2.133 178.376 176.300 -0.096 0.000 0.987 89 D CA 1.386 55.325 54.000 -0.102 0.000 0.829 89 D CB 0.013 40.777 40.800 -0.060 0.000 0.961 89 D HN 0.516 nan 8.370 nan 0.000 0.460 90 E N -0.269 119.883 120.200 -0.081 0.000 2.072 90 E HA -0.120 4.232 4.350 0.003 0.000 0.191 90 E C 2.270 178.808 176.600 -0.103 0.000 0.985 90 E CA 0.711 57.069 56.400 -0.070 0.000 0.801 90 E CB -0.080 29.594 29.700 -0.043 0.000 0.750 90 E HN 0.258 nan 8.360 nan 0.000 0.452 91 C N 0.844 120.063 119.300 -0.135 0.000 2.413 91 C HA -0.143 4.319 4.460 0.003 0.000 0.276 91 C C 2.630 177.486 174.990 -0.224 0.000 1.236 91 C CA 0.571 59.474 59.018 -0.193 0.000 1.735 91 C CB -0.976 26.629 27.740 -0.224 0.000 2.031 91 C HN 0.388 nan 8.230 nan 0.000 0.474 92 L N 0.685 121.790 121.223 -0.197 0.000 2.046 92 L HA -0.173 4.169 4.340 0.003 0.000 0.208 92 L C 2.323 179.117 176.870 -0.127 0.000 1.077 92 L CA 1.497 56.238 54.840 -0.164 0.000 0.747 92 L CB -0.810 41.166 42.059 -0.138 0.000 0.896 92 L HN 0.324 nan 8.230 nan 0.000 0.432 93 D N -0.247 120.090 120.400 -0.105 0.000 2.123 93 D HA -0.165 4.476 4.640 0.003 0.000 0.196 93 D C 2.303 178.558 176.300 -0.076 0.000 0.992 93 D CA 1.291 55.246 54.000 -0.075 0.000 0.833 93 D CB -0.201 40.564 40.800 -0.058 0.000 0.954 93 D HN 0.134 nan 8.370 nan 0.000 0.455 94 V N 0.866 120.717 119.914 -0.105 0.000 2.407 94 V HA -0.135 3.987 4.120 0.003 0.000 0.245 94 V C 2.499 178.514 176.094 -0.132 0.000 1.041 94 V CA 0.815 63.055 62.300 -0.100 0.000 1.040 94 V CB -0.196 31.552 31.823 -0.125 0.000 0.671 94 V HN 0.162 nan 8.190 nan 0.000 0.455 95 I N -0.225 120.189 120.570 -0.260 0.000 2.252 95 I HA -0.197 3.974 4.170 0.003 0.000 0.245 95 I C 2.270 178.362 176.117 -0.042 0.000 1.102 95 I CA 1.271 62.408 61.300 -0.271 0.000 1.385 95 I CB -0.264 37.509 38.000 -0.379 0.000 1.064 95 I HN 0.216 nan 8.210 nan 0.000 0.414 96 I N 1.145 121.680 120.570 -0.058 0.000 2.315 96 I HA -0.231 3.940 4.170 0.003 0.000 0.248 96 I C 2.389 178.497 176.117 -0.014 0.000 1.117 96 I CA 1.566 62.850 61.300 -0.026 0.000 1.404 96 I CB -1.253 36.725 38.000 -0.037 0.000 1.071 96 I HN 0.460 nan 8.210 nan 0.000 0.419 97 E N -0.106 120.085 120.200 -0.015 0.000 2.489 97 E HA -0.049 4.302 4.350 0.003 0.000 0.193 97 E C 1.979 178.575 176.600 -0.006 0.000 1.057 97 E CA 0.700 57.093 56.400 -0.011 0.000 0.866 97 E CB -0.005 29.689 29.700 -0.011 0.000 0.916 97 E HN 0.265 nan 8.360 nan 0.000 0.500 98 S N 0.407 116.120 115.700 0.021 0.000 2.427 98 S HA 0.245 4.717 4.470 0.003 0.000 0.224 98 S C 1.643 176.157 174.600 -0.143 0.000 1.047 98 S CA 1.195 59.400 58.200 0.009 0.000 0.953 98 S CB -0.089 63.257 63.200 0.245 0.000 0.824 98 S HN 0.642 nan 8.310 nan 0.000 0.502 99 A N -0.114 122.680 122.820 -0.043 0.000 3.553 99 A HA -0.137 4.185 4.320 0.003 0.000 0.261 99 A C 0.272 177.796 177.584 -0.100 0.000 1.096 99 A CA 0.933 52.912 52.037 -0.096 0.000 1.308 99 A CB -2.719 16.171 19.000 -0.184 0.000 1.084 99 A HN 0.733 nan 8.150 nan 0.000 0.914 100 H N 0.138 119.251 119.070 0.072 0.000 2.551 100 H HA 0.482 5.039 4.556 0.002 0.000 0.358 100 H C 1.461 176.722 175.328 -0.111 0.000 1.151 100 H CA 0.355 56.318 56.048 -0.142 0.000 1.374 100 H CB 1.372 30.849 29.762 -0.475 0.000 1.473 100 H HN 0.286 nan 8.280 nan 0.000 0.574 101 S N 1.436 117.110 115.700 -0.044 0.000 2.425 101 S HA 0.082 4.554 4.470 0.003 0.000 0.225 101 S C 0.697 175.269 174.600 -0.046 0.000 1.024 101 S CA 0.592 58.784 58.200 -0.012 0.000 0.951 101 S CB 0.410 63.569 63.200 -0.069 0.000 0.796 101 S HN 0.442 nan 8.310 nan 0.000 0.498 102 R N -0.498 119.792 120.500 -0.350 0.000 2.744 102 R HA 0.586 4.927 4.340 0.003 0.000 0.279 102 R C -1.833 174.050 176.300 -0.696 0.000 0.977 102 R CA -0.451 55.484 56.100 -0.275 0.000 0.906 102 R CB 1.573 31.782 30.300 -0.152 0.000 1.197 102 R HN 0.088 nan 8.270 nan 0.000 0.463 103 F N 1.460 121.412 119.950 0.004 0.000 2.561 103 F HA 0.404 4.933 4.527 0.002 0.000 0.313 103 F C -2.208 173.596 175.800 0.007 0.000 1.126 103 F CA -2.417 55.584 58.000 0.002 0.000 0.918 103 F CB 2.075 41.088 39.000 0.022 0.000 1.199 103 F HN 0.219 nan 8.300 nan 0.000 0.444 104 P HA 0.272 nan 4.420 nan 0.000 0.274 104 P C -0.965 176.408 177.300 0.122 0.000 1.231 104 P CA -0.311 62.848 63.100 0.099 0.000 0.790 104 P CB 1.192 32.926 31.700 0.057 0.000 0.951 105 V N 3.764 123.735 119.914 0.095 0.000 2.495 105 V HA 0.453 4.575 4.120 0.003 0.000 0.298 105 V C 0.520 176.654 176.094 0.067 0.000 1.031 105 V CA -0.639 61.710 62.300 0.081 0.000 0.871 105 V CB 1.295 33.161 31.823 0.071 0.000 0.988 105 V HN 0.418 nan 8.190 nan 0.000 0.432 106 I N 1.111 121.716 120.570 0.060 0.000 2.982 106 I HA 0.665 4.837 4.170 0.003 0.000 0.312 106 I C 0.623 176.776 176.117 0.061 0.000 1.041 106 I CA -0.332 61.003 61.300 0.059 0.000 1.053 106 I CB 2.190 40.216 38.000 0.044 0.000 1.248 106 I HN 0.446 nan 8.210 nan 0.000 0.471 107 S N 0.826 116.576 115.700 0.083 0.000 2.346 107 S HA 0.064 4.536 4.470 0.003 0.000 0.204 107 S C 0.529 175.168 174.600 0.065 0.000 1.008 107 S CA 0.258 58.513 58.200 0.091 0.000 0.925 107 S CB -0.144 63.160 63.200 0.172 0.000 0.903 107 S HN 0.857 nan 8.310 nan 0.000 0.537 112 H N 0.106 119.187 119.070 0.018 0.000 3.016 112 H HA 0.369 4.926 4.556 0.003 0.000 0.362 112 H C -0.285 175.056 175.328 0.023 0.000 1.233 112 H CA -0.708 55.353 56.048 0.021 0.000 1.124 112 H CB 1.569 31.343 29.762 0.019 0.000 1.850 112 H HN -0.110 nan 8.280 nan 0.000 0.549 113 I N 1.767 122.424 120.570 0.145 0.000 2.325 113 I HA 0.068 4.239 4.170 0.003 0.000 0.291 113 I C 1.260 177.431 176.117 0.089 0.000 1.019 113 I CA 0.216 61.572 61.300 0.095 0.000 1.302 113 I CB 1.094 39.137 38.000 0.071 0.000 1.401 113 I HN 0.713 nan 8.210 nan 0.000 0.485 114 E N 3.681 123.925 120.200 0.074 0.000 2.318 114 E HA 0.230 4.581 4.350 0.003 0.000 0.193 114 E C 0.857 177.485 176.600 0.045 0.000 0.998 114 E CA 0.137 56.568 56.400 0.052 0.000 0.859 114 E CB 0.717 30.440 29.700 0.039 0.000 0.812 114 E HN 0.927 nan 8.360 nan 0.000 0.492 115 G N 0.150 108.983 108.800 0.054 0.000 2.323 115 G HA2 0.244 4.206 3.960 0.003 0.000 0.291 115 G HA3 0.244 4.206 3.960 0.003 0.000 0.291 115 G C -1.828 173.113 174.900 0.067 0.000 1.278 115 G CA -0.891 44.243 45.100 0.056 0.000 0.860 115 G HN -0.054 nan 8.290 nan 0.000 0.504 116 I N 0.961 121.574 120.570 0.073 0.000 2.465 116 I HA 0.612 4.784 4.170 0.003 0.000 0.291 116 I C 0.108 176.287 176.117 0.103 0.000 1.014 116 I CA -0.573 60.778 61.300 0.085 0.000 1.093 116 I CB 1.163 39.205 38.000 0.070 0.000 1.267 116 I HN 0.706 nan 8.210 nan 0.000 0.431 120 K N 0.497 120.943 120.400 0.077 0.000 2.152 120 K HA -0.213 4.108 4.320 0.003 0.000 0.206 120 K C 0.623 177.271 176.600 0.079 0.000 1.048 120 K CA 1.950 58.271 56.287 0.057 0.000 0.933 120 K CB -0.199 32.322 32.500 0.036 0.000 0.721 120 K HN 0.378 nan 8.250 nan 0.000 0.447 121 D N 0.820 121.283 120.400 0.105 0.000 2.348 121 D HA -0.076 4.566 4.640 0.003 0.000 0.216 121 D C 1.619 178.067 176.300 0.248 0.000 0.970 121 D CA 0.605 54.701 54.000 0.159 0.000 0.889 121 D CB 0.119 41.017 40.800 0.162 0.000 0.912 121 D HN 0.320 nan 8.370 nan 0.000 0.524 122 L N -0.009 121.320 121.223 0.177 0.000 2.395 122 L HA -0.001 4.340 4.340 0.003 0.000 0.218 122 L C 2.291 179.279 176.870 0.198 0.000 1.130 122 L CA 0.076 55.027 54.840 0.185 0.000 0.826 122 L CB -0.142 41.908 42.059 -0.016 0.000 0.941 122 L HN 0.028 nan 8.230 nan 0.000 0.451 123 L N 0.515 121.811 121.223 0.121 0.000 1.990 123 L HA -0.197 4.145 4.340 0.003 0.000 0.213 123 L C 0.094 176.981 176.870 0.028 0.000 1.072 123 L CA 1.709 56.584 54.840 0.059 0.000 0.755 123 L CB -1.927 40.151 42.059 0.032 0.000 0.889 123 L HN 0.292 nan 8.230 nan 0.000 0.432 124 P HA -0.140 nan 4.420 nan 0.000 0.219 124 P C 0.497 177.628 177.300 -0.282 0.000 1.146 124 P CA 1.110 64.097 63.100 -0.189 0.000 0.808 124 P CB -0.031 31.476 31.700 -0.321 0.000 0.779 128 S N -0.094 115.601 115.700 -0.008 0.000 2.365 128 S HA -0.142 4.330 4.470 0.003 0.000 0.225 128 S C 0.479 175.078 174.600 -0.002 0.000 1.039 128 S CA 1.293 59.491 58.200 -0.003 0.000 1.033 128 S CB -0.492 62.705 63.200 -0.005 0.000 0.887 128 S HN 0.574 nan 8.310 nan 0.000 0.447 129 D N 4.011 124.403 120.400 -0.013 0.000 2.662 129 D HA 0.371 5.013 4.640 0.003 0.000 0.237 129 D C 0.991 177.290 176.300 -0.002 0.000 1.154 129 D CA 1.008 54.998 54.000 -0.016 0.000 0.861 129 D CB -0.143 40.633 40.800 -0.040 0.000 1.146 129 D HN 0.665 nan 8.370 nan 0.000 0.518 133 F N 3.107 123.115 119.950 0.096 0.000 2.443 133 F HA 0.663 5.191 4.527 0.002 0.000 0.353 133 F C 0.673 176.374 175.800 -0.165 0.000 1.101 133 F CA 1.072 58.983 58.000 -0.149 0.000 1.226 133 F CB 1.071 39.964 39.000 -0.178 0.000 1.140 133 F HN 0.856 nan 8.300 nan 0.000 0.557 137 K N 1.277 121.568 120.400 -0.181 0.000 2.305 137 K HA 0.055 4.377 4.320 0.003 0.000 0.199 137 K C 2.017 178.634 176.600 0.028 0.000 1.047 137 K CA 1.130 57.385 56.287 -0.054 0.000 0.976 137 K CB 0.899 33.380 32.500 -0.031 0.000 0.765 137 K HN 0.127 nan 8.250 nan 0.000 0.474 138 V N -2.242 117.651 119.914 -0.035 0.000 3.612 138 V HA 0.180 4.302 4.120 0.003 0.000 0.268 138 V C 0.456 176.591 176.094 0.069 0.000 1.365 138 V CA -0.444 61.901 62.300 0.075 0.000 1.044 138 V CB -0.147 31.741 31.823 0.108 0.000 0.820 138 V HN -0.041 nan 8.190 nan 0.000 0.444 139 L N 2.719 123.960 121.223 0.030 0.000 2.499 139 L HA 0.350 4.692 4.340 0.003 0.000 0.273 139 L C 0.614 177.515 176.870 0.051 0.000 1.195 139 L CA 0.739 55.604 54.840 0.042 0.000 0.882 139 L CB 0.115 42.183 42.059 0.015 0.000 1.133 139 L HN 0.359 nan 8.230 nan 0.000 0.483 140 R N 2.107 122.645 120.500 0.064 0.000 2.720 140 R HA 0.463 4.804 4.340 0.003 0.000 0.272 140 R C -0.373 175.964 176.300 0.061 0.000 0.991 140 R CA -0.946 55.193 56.100 0.065 0.000 1.010 140 R CB 1.123 31.469 30.300 0.077 0.000 1.141 140 R HN 0.518 nan 8.270 nan 0.000 0.494 141 T N 1.659 116.249 114.554 0.061 0.000 2.853 141 T HA 0.133 4.484 4.350 0.003 0.000 0.298 141 T C 0.069 174.811 174.700 0.070 0.000 0.978 141 T CA -0.050 62.085 62.100 0.059 0.000 1.152 141 T CB 0.704 69.605 68.868 0.055 0.000 0.914 141 T HN 0.593 nan 8.240 nan 0.000 0.539 142 A N 4.176 127.035 122.820 0.064 0.000 2.362 142 A HA 0.495 4.817 4.320 0.003 0.000 0.276 142 A C 0.383 178.011 177.584 0.074 0.000 1.153 142 A CA -0.595 51.482 52.037 0.067 0.000 0.813 142 A CB 0.235 19.270 19.000 0.058 0.000 1.081 142 A HN 0.709 nan 8.150 nan 0.000 0.507 143 V N 3.624 123.588 119.914 0.084 0.000 2.715 143 V HA 0.238 4.360 4.120 0.003 0.000 0.299 143 V C 0.323 176.466 176.094 0.081 0.000 1.054 143 V CA 0.111 62.476 62.300 0.108 0.000 1.077 143 V CB 1.266 33.155 31.823 0.110 0.000 0.972 143 V HN 0.635 nan 8.190 nan 0.000 0.484 144 V N 5.242 125.220 119.914 0.108 0.000 2.715 144 V HA 0.742 4.863 4.120 0.003 0.000 0.310 144 V C -0.382 175.778 176.094 0.109 0.000 1.054 144 V CA -0.485 61.864 62.300 0.082 0.000 0.928 144 V CB 2.167 34.029 31.823 0.066 0.000 1.007 144 V HN 0.793 nan 8.190 nan 0.000 0.437 145 V N 1.914 121.873 119.914 0.075 0.000 2.888 145 V HA 0.717 4.838 4.120 0.003 0.000 0.309 145 V C -3.053 173.067 176.094 0.044 0.000 1.114 145 V CA -2.665 59.684 62.300 0.082 0.000 0.940 145 V CB 2.086 33.962 31.823 0.089 0.000 1.021 145 V HN 0.676 nan 8.190 nan 0.000 0.426 146 P HA 0.254 nan 4.420 nan 0.000 0.271 146 P C 0.646 177.951 177.300 0.009 0.000 1.216 146 P CA -0.022 63.084 63.100 0.009 0.000 0.776 146 P CB 0.594 32.291 31.700 -0.006 0.000 0.881 147 E N 0.404 120.605 120.200 0.003 0.000 2.268 147 E HA -0.120 4.231 4.350 0.003 0.000 0.195 147 E C 0.879 177.478 176.600 -0.000 0.000 0.995 147 E CA 1.104 57.507 56.400 0.005 0.000 0.836 147 E CB -0.495 29.210 29.700 0.008 0.000 0.763 147 E HN 0.191 nan 8.360 nan 0.000 0.491 148 S N 0.279 115.973 115.700 -0.010 0.000 2.528 148 S HA 0.012 4.484 4.470 0.003 0.000 0.219 148 S C 0.620 175.217 174.600 -0.005 0.000 0.985 148 S CA -0.175 58.018 58.200 -0.013 0.000 0.914 148 S CB -0.028 63.155 63.200 -0.028 0.000 0.776 148 S HN 0.208 nan 8.310 nan 0.000 0.526 149 K N 2.239 122.640 120.400 0.003 0.000 2.436 149 K HA 0.030 4.352 4.320 0.003 0.000 0.275 149 K C -0.085 176.523 176.600 0.014 0.000 0.999 149 K CA -0.117 56.176 56.287 0.011 0.000 0.980 149 K CB 0.435 32.951 32.500 0.027 0.000 0.919 149 K HN -0.020 nan 8.250 nan 0.000 0.484 150 R N 2.787 123.295 120.500 0.013 0.000 2.491 150 R HA 0.011 4.352 4.340 0.003 0.000 0.283 150 R C 1.211 177.526 176.300 0.025 0.000 1.072 150 R CA -0.080 56.029 56.100 0.014 0.000 1.048 150 R CB 0.705 31.012 30.300 0.010 0.000 0.983 150 R HN 0.544 nan 8.270 nan 0.000 0.450 151 V N 2.546 122.475 119.914 0.024 0.000 2.380 151 V HA -0.306 3.816 4.120 0.003 0.000 0.251 151 V C 2.001 178.119 176.094 0.041 0.000 1.063 151 V CA 2.404 64.724 62.300 0.032 0.000 1.055 151 V CB -0.550 31.288 31.823 0.024 0.000 0.657 151 V HN 0.768 nan 8.190 nan 0.000 0.455 152 D N -0.409 120.010 120.400 0.032 0.000 2.178 152 D HA -0.152 4.490 4.640 0.003 0.000 0.202 152 D C 1.489 177.812 176.300 0.037 0.000 0.974 152 D CA 0.691 54.711 54.000 0.033 0.000 0.841 152 D CB -0.267 40.546 40.800 0.022 0.000 0.953 152 D HN 0.277 nan 8.370 nan 0.000 0.478 156 K N 1.493 121.938 120.400 0.074 0.000 2.097 156 K HA -0.100 4.222 4.320 0.003 0.000 0.205 156 K C 1.598 178.201 176.600 0.005 0.000 1.050 156 K CA 1.938 58.248 56.287 0.037 0.000 0.938 156 K CB 0.120 32.629 32.500 0.015 0.000 0.718 156 K HN 0.294 nan 8.250 nan 0.000 0.442 157 E N -0.916 119.269 120.200 -0.026 0.000 2.150 157 E HA -0.127 4.225 4.350 0.003 0.000 0.193 157 E C 1.171 177.600 176.600 -0.285 0.000 0.985 157 E CA 0.912 57.215 56.400 -0.162 0.000 0.814 157 E CB -0.040 29.523 29.700 -0.229 0.000 0.752 157 E HN 0.308 nan 8.360 nan 0.000 0.466 158 F N 1.398 121.262 119.950 -0.144 0.000 2.797 158 F HA 0.071 4.599 4.527 0.002 0.000 0.302 158 F C 0.891 176.658 175.800 -0.056 0.000 1.130 158 F CA -0.293 57.571 58.000 -0.227 0.000 1.387 158 F CB 0.008 38.616 39.000 -0.653 0.000 1.107 158 F HN -0.140 nan 8.300 nan 0.000 0.577 159 R N 0.646 121.213 120.500 0.113 0.000 2.566 159 R HA 0.010 4.352 4.340 0.003 0.000 0.273 159 R C 1.065 177.421 176.300 0.093 0.000 0.981 159 R CA 0.940 57.105 56.100 0.108 0.000 1.091 159 R CB -0.019 30.315 30.300 0.056 0.000 0.924 159 R HN 0.365 nan 8.270 nan 0.000 0.411 160 S N -0.500 115.262 115.700 0.103 0.000 2.524 160 S HA -0.252 4.220 4.470 0.003 0.000 0.254 160 S C -0.055 174.611 174.600 0.110 0.000 1.258 160 S CA 1.352 59.601 58.200 0.081 0.000 1.448 160 S CB -1.390 61.839 63.200 0.048 0.000 1.806 160 S HN 0.865 nan 8.310 nan 0.000 0.630 161 Q N 0.991 120.899 119.800 0.181 0.000 2.221 161 Q HA 0.593 4.935 4.340 0.003 0.000 0.242 161 Q C -0.079 176.092 176.000 0.284 0.000 0.940 161 Q CA -0.652 55.291 55.803 0.234 0.000 0.896 161 Q CB 0.734 29.651 28.738 0.298 0.000 1.226 161 Q HN 0.457 nan 8.270 nan 0.000 0.463 162 R N 1.649 122.274 120.500 0.208 0.000 2.358 162 R HA 0.201 4.542 4.340 0.003 0.000 0.309 162 R C -0.289 176.059 176.300 0.080 0.000 1.026 162 R CA -0.053 56.062 56.100 0.027 0.000 0.909 162 R CB 0.558 30.864 30.300 0.011 0.000 1.153 162 R HN 0.742 nan 8.270 nan 0.000 0.515 163 Y N -0.662 119.541 120.300 -0.163 0.000 2.526 163 Y HA 0.331 4.883 4.550 0.002 0.000 0.265 163 Y C 0.138 176.017 175.900 -0.035 0.000 1.092 163 Y CA -0.702 57.347 58.100 -0.084 0.000 1.277 163 Y CB 0.092 38.450 38.460 -0.170 0.000 1.228 163 Y HN 0.503 nan 8.280 nan 0.000 0.507 167 I N 1.600 122.175 120.570 0.008 0.000 2.396 167 I HA 0.440 4.612 4.170 0.003 0.000 0.292 167 I C 0.036 176.165 176.117 0.020 0.000 0.999 167 I CA -0.572 60.737 61.300 0.015 0.000 1.310 167 I CB 1.139 39.158 38.000 0.030 0.000 1.404 167 I HN 0.351 nan 8.210 nan 0.000 0.496 168 V N 7.156 127.079 119.914 0.016 0.000 2.394 168 V HA 0.479 4.600 4.120 0.003 0.000 0.282 168 V C 0.214 176.325 176.094 0.028 0.000 1.031 168 V CA -0.631 61.680 62.300 0.020 0.000 0.881 168 V CB 1.709 33.539 31.823 0.012 0.000 0.982 168 V HN 0.634 nan 8.190 nan 0.000 0.451 169 I N 1.380 121.969 120.570 0.031 0.000 2.693 169 I HA 0.821 4.993 4.170 0.003 0.000 0.303 169 I C -0.331 175.804 176.117 0.030 0.000 1.025 169 I CA -0.838 60.485 61.300 0.039 0.000 1.086 169 I CB 2.149 40.176 38.000 0.044 0.000 1.268 169 I HN 0.637 nan 8.210 nan 0.000 0.440 170 D N 2.284 122.714 120.400 0.049 0.000 2.451 170 D HA 0.103 4.745 4.640 0.003 0.000 0.259 170 D C 0.812 177.075 176.300 -0.061 0.000 1.201 170 D CA -0.425 53.590 54.000 0.025 0.000 1.028 170 D CB 0.489 41.368 40.800 0.132 0.000 1.095 170 D HN 0.789 nan 8.370 nan 0.000 0.539 171 E N -0.796 119.257 120.200 -0.244 0.000 2.331 171 E HA -0.187 4.164 4.350 0.003 0.000 0.199 171 E C 0.726 177.058 176.600 -0.447 0.000 1.008 171 E CA 0.970 57.120 56.400 -0.417 0.000 0.843 171 E CB -0.619 28.723 29.700 -0.597 0.000 0.761 171 E HN 0.483 nan 8.360 nan 0.000 0.507 172 F N -0.106 119.851 119.950 0.011 0.000 2.727 172 F HA 0.430 4.959 4.527 0.003 0.000 0.302 172 F C 1.687 177.497 175.800 0.018 0.000 1.097 172 F CA 0.140 58.148 58.000 0.012 0.000 1.330 172 F CB 1.113 40.118 39.000 0.010 0.000 1.084 172 F HN 0.189 nan 8.300 nan 0.000 0.578 173 G N 0.021 108.907 108.800 0.145 0.000 2.195 173 G HA2 -0.186 3.776 3.960 0.003 0.000 0.224 173 G HA3 -0.186 3.776 3.960 0.003 0.000 0.224 173 G C 0.739 175.707 174.900 0.114 0.000 0.990 173 G CA -0.362 44.805 45.100 0.111 0.000 0.639 173 G HN 0.718 nan 8.290 nan 0.000 0.514 174 G N -0.347 108.535 108.800 0.137 0.000 2.527 174 G HA2 0.559 4.521 3.960 0.003 0.000 0.248 174 G HA3 0.559 4.521 3.960 0.003 0.000 0.248 174 G C 0.272 175.214 174.900 0.071 0.000 1.231 174 G CA 0.258 45.414 45.100 0.095 0.000 0.838 174 G HN 0.939 nan 8.290 nan 0.000 0.570 175 V N 1.598 121.538 119.914 0.044 0.000 2.470 175 V HA 0.112 4.233 4.120 0.003 0.000 0.276 175 V C 0.967 177.080 176.094 0.031 0.000 1.040 175 V CA 0.189 62.510 62.300 0.035 0.000 1.008 175 V CB 1.196 33.034 31.823 0.024 0.000 0.990 175 V HN 0.818 nan 8.190 nan 0.000 0.477 176 S N 2.798 118.518 115.700 0.033 0.000 2.497 176 S HA 0.494 4.966 4.470 0.003 0.000 0.221 176 S C 0.724 175.333 174.600 0.017 0.000 1.037 176 S CA 0.536 58.753 58.200 0.029 0.000 0.920 176 S CB 0.720 63.940 63.200 0.034 0.000 0.800 176 S HN 1.155 nan 8.310 nan 0.000 0.505 177 G N 0.914 109.721 108.800 0.012 0.000 2.333 177 G HA2 0.394 4.355 3.960 0.003 0.000 0.288 177 G HA3 0.394 4.355 3.960 0.003 0.000 0.288 177 G C -2.378 172.519 174.900 -0.006 0.000 1.286 177 G CA -0.604 44.496 45.100 0.000 0.000 0.865 177 G HN 0.447 nan 8.290 nan 0.000 0.506 178 L N -1.858 119.353 121.223 -0.021 0.000 2.354 178 L HA 0.989 5.331 4.340 0.003 0.000 0.264 178 L C -0.540 176.307 176.870 -0.038 0.000 1.008 178 L CA -1.437 53.384 54.840 -0.032 0.000 0.819 178 L CB 1.775 43.802 42.059 -0.053 0.000 1.339 178 L HN 1.175 nan 8.230 nan 0.000 0.420 179 V N 0.897 120.789 119.914 -0.037 0.000 2.789 179 V HA 0.911 5.032 4.120 0.003 0.000 0.311 179 V C -0.464 175.603 176.094 -0.045 0.000 1.073 179 V CA 0.615 62.893 62.300 -0.036 0.000 0.921 179 V CB 2.449 34.259 31.823 -0.021 0.000 1.009 179 V HN 1.282 nan 8.190 nan 0.000 0.426 180 T N 2.953 117.477 114.554 -0.052 0.000 2.916 180 T HA 0.456 4.808 4.350 0.003 0.000 0.292 180 T C 1.294 175.954 174.700 -0.066 0.000 1.055 180 T CA -0.076 61.986 62.100 -0.063 0.000 1.009 180 T CB 1.533 70.357 68.868 -0.074 0.000 1.118 180 T HN 0.972 nan 8.240 nan 0.000 0.497 181 I N -0.437 120.066 120.570 -0.111 0.000 2.335 181 I HA -0.142 4.030 4.170 0.003 0.000 0.251 181 I C 2.149 178.222 176.117 -0.074 0.000 1.129 181 I CA 1.265 62.487 61.300 -0.131 0.000 1.402 181 I CB -0.682 37.160 38.000 -0.264 0.000 1.069 181 I HN 0.661 nan 8.210 nan 0.000 0.424 182 E N 1.531 121.699 120.200 -0.053 0.000 2.150 182 E HA -0.212 4.140 4.350 0.003 0.000 0.193 182 E C 1.315 177.900 176.600 -0.025 0.000 0.985 182 E CA 1.309 57.689 56.400 -0.032 0.000 0.814 182 E CB -0.660 29.028 29.700 -0.020 0.000 0.752 182 E HN 0.576 nan 8.360 nan 0.000 0.466 183 D N 0.966 121.349 120.400 -0.029 0.000 2.224 183 D HA 0.005 4.646 4.640 0.003 0.000 0.205 183 D C 2.125 178.416 176.300 -0.015 0.000 0.965 183 D CA 0.515 54.502 54.000 -0.020 0.000 0.852 183 D CB -0.104 40.682 40.800 -0.024 0.000 0.947 183 D HN 0.244 nan 8.370 nan 0.000 0.494 184 I N 0.244 120.803 120.570 -0.018 0.000 2.286 184 I HA -0.166 4.006 4.170 0.003 0.000 0.245 184 I C 2.249 178.361 176.117 -0.009 0.000 1.104 184 I CA 0.490 61.785 61.300 -0.008 0.000 1.397 184 I CB 0.007 38.005 38.000 -0.004 0.000 1.072 184 I HN -0.055 nan 8.210 nan 0.000 0.417 185 L N 0.368 121.580 121.223 -0.018 0.000 2.083 185 L HA -0.209 4.133 4.340 0.003 0.000 0.209 185 L C 2.413 179.278 176.870 -0.009 0.000 1.083 185 L CA 1.428 56.259 54.840 -0.014 0.000 0.752 185 L CB -0.536 41.510 42.059 -0.021 0.000 0.899 185 L HN 0.260 nan 8.230 nan 0.000 0.433 186 E N -0.114 120.081 120.200 -0.008 0.000 2.077 186 E HA -0.260 4.092 4.350 0.003 0.000 0.193 186 E C 2.080 178.678 176.600 -0.003 0.000 0.989 186 E CA 1.048 57.446 56.400 -0.005 0.000 0.800 186 E CB -0.138 29.559 29.700 -0.005 0.000 0.746 186 E HN 0.235 nan 8.360 nan 0.000 0.452 187 L N 0.954 122.175 121.223 -0.002 0.000 2.046 187 L HA -0.134 4.208 4.340 0.003 0.000 0.208 187 L C 1.984 178.855 176.870 0.001 0.000 1.077 187 L CA 1.526 56.366 54.840 0.000 0.000 0.747 187 L CB -0.169 41.891 42.059 0.002 0.000 0.896 187 L HN 0.121 nan 8.230 nan 0.000 0.432 188 I N -1.911 118.659 120.570 0.001 0.000 2.252 188 I HA -0.235 3.937 4.170 0.003 0.000 0.245 188 I C 2.302 178.420 176.117 0.001 0.000 1.102 188 I CA 0.822 62.123 61.300 0.002 0.000 1.385 188 I CB -0.308 37.694 38.000 0.002 0.000 1.064 188 I HN 0.029 nan 8.210 nan 0.000 0.414 189 V N 1.090 121.004 119.914 -0.001 0.000 2.392 189 V HA -0.172 3.950 4.120 0.003 0.000 0.249 189 V C 1.566 177.660 176.094 0.000 0.000 1.059 189 V CA 1.610 63.910 62.300 -0.001 0.000 1.051 189 V CB -1.373 30.449 31.823 -0.002 0.000 0.658 189 V HN 0.518 nan 8.190 nan 0.000 0.455 190 G N 0.000 108.800 108.800 0.001 0.000 5.446 190 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 190 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 190 G CA 0.000 45.101 45.100 0.001 0.000 0.502 190 G HN 0.000 nan 8.290 nan 0.000 0.925