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 2w2q_1_P DATA FIRST_RESID 61 DATA SEQUENCE TATFHRCAKD PWRLPGTYVV VLKEETHLSQ SERTARRLQA QAARRGYLTK DATA SEQUENCE ILHVFHGLLP GFLVKMSGDL LELALKLPHV DYIEEDSSVF AQ 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 61 T HA 0.000 nan 4.350 nan 0.000 0.228 61 T C 0.000 174.732 174.700 0.053 0.000 1.109 61 T CA 0.000 62.118 62.100 0.031 0.000 1.349 61 T CB 0.000 68.879 68.868 0.019 0.000 0.612 62 A N 2.517 125.371 122.820 0.056 0.000 2.492 62 A HA 0.583 4.903 4.320 0.000 0.000 0.254 62 A C 0.830 178.471 177.584 0.094 0.000 1.091 62 A CA 0.105 52.197 52.037 0.091 0.000 0.768 62 A CB -0.345 18.698 19.000 0.071 0.000 1.028 62 A HN 1.000 nan 8.150 nan 0.000 0.498 63 T N -0.024 114.615 114.554 0.143 0.000 2.918 63 T HA 0.630 4.980 4.350 0.000 0.000 0.286 63 T C -0.536 174.199 174.700 0.059 0.000 1.026 63 T CA -0.534 61.594 62.100 0.047 0.000 1.031 63 T CB 1.128 69.966 68.868 -0.050 0.000 1.046 63 T HN 0.576 nan 8.240 nan 0.000 0.479 64 F N 2.438 122.254 119.950 -0.224 0.000 2.421 64 F HA 0.519 5.046 4.527 0.000 0.000 0.337 64 F C -0.210 175.366 175.800 -0.374 0.000 1.105 64 F CA -0.842 57.065 58.000 -0.154 0.000 1.049 64 F CB 0.903 39.854 39.000 -0.083 0.000 1.139 64 F HN 0.660 nan 8.300 nan 0.000 0.479 65 H N 5.194 123.791 119.070 -0.789 0.000 2.637 65 H HA 0.584 5.140 4.556 0.000 0.000 0.363 65 H C -0.864 173.974 175.328 -0.817 0.000 1.131 65 H CA -0.918 54.768 56.048 -0.604 0.000 1.183 65 H CB 2.210 31.813 29.762 -0.266 0.000 1.637 65 H HN 0.686 nan 8.280 nan 0.000 0.531 66 R N 0.105 120.392 120.500 -0.354 0.000 2.799 66 R HA 0.463 4.803 4.340 0.000 0.000 0.270 66 R C -0.969 175.311 176.300 -0.034 0.000 1.010 66 R CA -0.804 55.189 56.100 -0.179 0.000 0.916 66 R CB 0.700 30.954 30.300 -0.077 0.000 1.228 66 R HN 0.480 nan 8.270 nan 0.000 0.469 67 C N 1.448 120.766 119.300 0.030 0.000 2.648 67 C HA 0.388 4.848 4.460 0.000 0.000 0.419 67 C C 1.910 176.923 174.990 0.039 0.000 1.352 67 C CA 0.404 59.463 59.018 0.068 0.000 1.816 67 C CB -0.429 27.401 27.740 0.149 0.000 2.598 67 C HN 0.918 nan 8.230 nan 0.000 0.598 68 A N 4.580 127.410 122.820 0.016 0.000 2.067 68 A HA -0.022 4.298 4.320 0.000 0.000 0.219 68 A C 1.293 178.836 177.584 -0.067 0.000 1.158 68 A CA 1.098 53.123 52.037 -0.020 0.000 0.661 68 A CB -0.181 18.804 19.000 -0.026 0.000 0.801 68 A HN 0.862 nan 8.150 nan 0.000 0.452 69 K N 0.632 120.969 120.400 -0.105 0.000 2.266 69 K HA 0.267 4.587 4.320 0.000 0.000 0.274 69 K C -0.442 176.069 176.600 -0.148 0.000 1.090 69 K CA -0.178 55.954 56.287 -0.259 0.000 0.925 69 K CB 0.361 32.463 32.500 -0.665 0.000 1.225 69 K HN 0.220 nan 8.250 nan 0.000 0.458 70 D N 4.039 124.383 120.400 -0.095 0.000 2.133 70 D HA -0.196 4.444 4.640 0.000 0.000 0.192 70 D C -1.074 175.245 176.300 0.032 0.000 1.001 70 D CA 1.702 55.695 54.000 -0.012 0.000 0.844 70 D CB -0.363 40.430 40.800 -0.011 0.000 0.944 70 D HN 0.521 nan 8.370 nan 0.000 0.447 71 P HA -0.139 nan 4.420 nan 0.000 0.218 71 P C 0.431 177.939 177.300 0.347 0.000 1.146 71 P CA 0.942 64.107 63.100 0.109 0.000 0.813 71 P CB 0.021 31.742 31.700 0.035 0.000 0.778 72 W N -0.626 120.740 121.300 0.109 0.000 3.278 72 W HA 0.219 4.879 4.660 -0.000 0.000 0.308 72 W C 0.684 177.250 176.519 0.078 0.000 1.253 72 W CA -0.565 56.871 57.345 0.151 0.000 1.759 72 W CB -0.913 28.673 29.460 0.211 0.000 1.093 72 W HN -0.101 nan 8.180 nan 0.000 0.648 73 R N 1.274 121.927 120.500 0.256 0.000 2.590 73 R HA 0.272 4.612 4.340 0.000 0.000 0.274 73 R C -0.064 176.302 176.300 0.110 0.000 1.061 73 R CA 0.110 56.303 56.100 0.156 0.000 1.081 73 R CB 0.515 30.892 30.300 0.128 0.000 0.984 73 R HN -0.121 nan 8.270 nan 0.000 0.448 74 L N 4.788 126.045 121.223 0.056 0.000 2.502 74 L HA 0.323 4.663 4.340 0.000 0.000 0.247 74 L C -2.248 174.593 176.870 -0.048 0.000 1.180 74 L CA -2.179 52.664 54.840 0.006 0.000 0.956 74 L CB 1.275 43.318 42.059 -0.026 0.000 1.282 74 L HN 0.314 nan 8.230 nan 0.000 0.470 75 P HA 0.203 nan 4.420 nan 0.000 0.271 75 P C 0.976 178.215 177.300 -0.102 0.000 1.218 75 P CA 0.469 63.559 63.100 -0.016 0.000 0.780 75 P CB 1.117 32.872 31.700 0.092 0.000 0.901 76 G N 0.595 109.259 108.800 -0.227 0.000 2.194 76 G HA2 -0.164 3.796 3.960 0.000 0.000 0.236 76 G HA3 -0.164 3.796 3.960 0.000 0.000 0.236 76 G C 0.000 174.714 174.900 -0.310 0.000 0.987 76 G CA 0.066 45.107 45.100 -0.097 0.000 0.635 76 G HN 0.670 nan 8.290 nan 0.000 0.520 77 T N 0.512 114.660 114.554 -0.677 0.000 2.841 77 T HA 0.668 5.018 4.350 0.000 0.000 0.285 77 T C -1.243 173.050 174.700 -0.678 0.000 0.991 77 T CA -0.290 61.544 62.100 -0.443 0.000 0.966 77 T CB 1.642 70.406 68.868 -0.173 0.000 0.962 77 T HN 0.317 nan 8.240 nan 0.000 0.438 78 Y N 0.423 120.796 120.300 0.123 0.000 2.457 78 Y HA 0.536 5.086 4.550 0.000 0.000 0.343 78 Y C -0.384 175.564 175.900 0.080 0.000 0.994 78 Y CA -1.355 56.821 58.100 0.125 0.000 1.031 78 Y CB 1.490 40.041 38.460 0.152 0.000 1.246 78 Y HN 0.312 nan 8.280 nan 0.000 0.449 79 V N 4.052 124.075 119.914 0.181 0.000 2.348 79 V HA 0.259 4.379 4.120 0.000 0.000 0.270 79 V C -0.259 175.784 176.094 -0.085 0.000 1.037 79 V CA -0.856 61.479 62.300 0.057 0.000 0.872 79 V CB 0.822 32.651 31.823 0.010 0.000 1.002 79 V HN 0.573 nan 8.190 nan 0.000 0.464 80 V N 6.516 126.250 119.914 -0.299 0.000 2.389 80 V HA 0.224 4.344 4.120 0.000 0.000 0.264 80 V C 0.190 175.980 176.094 -0.508 0.000 1.049 80 V CA -0.265 61.739 62.300 -0.494 0.000 0.932 80 V CB 1.243 32.488 31.823 -0.964 0.000 1.011 80 V HN 0.612 nan 8.190 nan 0.000 0.475 81 V N 7.202 126.818 119.914 -0.498 0.000 2.370 81 V HA 0.425 4.545 4.120 0.000 0.000 0.279 81 V C 0.200 176.063 176.094 -0.384 0.000 1.029 81 V CA -0.418 61.546 62.300 -0.560 0.000 0.870 81 V CB 1.398 32.578 31.823 -1.072 0.000 0.984 81 V HN 0.619 nan 8.190 nan 0.000 0.451 82 L N 3.564 124.663 121.223 -0.208 0.000 2.416 82 L HA 0.518 4.858 4.340 0.000 0.000 0.262 82 L C 0.572 177.413 176.870 -0.049 0.000 1.093 82 L CA -0.954 53.845 54.840 -0.069 0.000 0.801 82 L CB 0.925 42.995 42.059 0.018 0.000 1.191 82 L HN 0.518 nan 8.230 nan 0.000 0.459 83 K N 0.585 120.996 120.400 0.018 0.000 2.380 83 K HA -0.066 4.254 4.320 0.000 0.000 0.267 83 K C 1.013 177.610 176.600 -0.004 0.000 0.990 83 K CA 0.129 56.431 56.287 0.025 0.000 0.946 83 K CB 0.593 33.127 32.500 0.057 0.000 0.937 83 K HN 0.542 nan 8.250 nan 0.000 0.491 84 E N 2.010 122.208 120.200 -0.002 0.000 2.065 84 E HA -0.275 4.075 4.350 0.000 0.000 0.201 84 E C 0.245 176.820 176.600 -0.042 0.000 1.016 84 E CA 1.713 58.103 56.400 -0.015 0.000 0.818 84 E CB 0.182 29.880 29.700 -0.003 0.000 0.749 84 E HN 0.494 nan 8.360 nan 0.000 0.453 85 E N 0.214 120.374 120.200 -0.066 0.000 2.423 85 E HA 0.082 4.432 4.350 0.000 0.000 0.198 85 E C -0.880 175.553 176.600 -0.278 0.000 1.038 85 E CA -0.271 56.050 56.400 -0.132 0.000 1.011 85 E CB 0.817 30.454 29.700 -0.106 0.000 1.118 85 E HN 0.055 nan 8.360 nan 0.000 0.451 86 T N 0.859 115.291 114.554 -0.203 0.000 2.888 86 T HA 0.054 4.404 4.350 0.000 0.000 0.301 86 T C 0.009 174.564 174.700 -0.242 0.000 1.001 86 T CA 0.106 62.051 62.100 -0.258 0.000 1.147 86 T CB 0.268 69.043 68.868 -0.155 0.000 0.931 86 T HN 0.216 nan 8.240 nan 0.000 0.541 87 H N 1.252 120.273 119.070 -0.081 0.000 2.607 87 H HA 0.176 4.732 4.556 0.000 0.000 0.367 87 H C 1.252 176.556 175.328 -0.040 0.000 1.181 87 H CA -0.966 55.053 56.048 -0.049 0.000 1.402 87 H CB 0.571 30.302 29.762 -0.052 0.000 1.474 87 H HN 0.388 nan 8.280 nan 0.000 0.596 88 L N 1.483 122.780 121.223 0.123 0.000 2.042 88 L HA -0.223 4.117 4.340 0.000 0.000 0.210 88 L C 2.164 179.050 176.870 0.025 0.000 1.076 88 L CA 2.084 56.959 54.840 0.059 0.000 0.749 88 L CB -0.886 41.165 42.059 -0.014 0.000 0.893 88 L HN 0.768 nan 8.230 nan 0.000 0.432 89 S N -1.385 114.324 115.700 0.015 0.000 2.382 89 S HA -0.268 4.202 4.470 0.000 0.000 0.228 89 S C 1.870 176.469 174.600 -0.002 0.000 1.027 89 S CA 1.333 59.529 58.200 -0.006 0.000 0.991 89 S CB -0.737 62.452 63.200 -0.019 0.000 0.823 89 S HN 0.702 nan 8.310 nan 0.000 0.469 90 Q N 0.724 120.519 119.800 -0.008 0.000 2.119 90 Q HA -0.000 4.340 4.340 0.000 0.000 0.201 90 Q C 2.466 178.447 176.000 -0.032 0.000 0.972 90 Q CA 1.328 57.082 55.803 -0.081 0.000 0.847 90 Q CB -0.315 28.238 28.738 -0.307 0.000 0.903 90 Q HN 0.648 nan 8.270 nan 0.000 0.433 91 S N 0.641 116.351 115.700 0.017 0.000 2.368 91 S HA -0.174 4.296 4.470 0.000 0.000 0.224 91 S C 1.645 176.283 174.600 0.063 0.000 1.029 91 S CA 1.194 59.468 58.200 0.123 0.000 0.988 91 S CB 0.032 63.338 63.200 0.177 0.000 0.838 91 S HN 0.320 nan 8.310 nan 0.000 0.462 92 E N 0.468 120.668 120.200 0.001 0.000 2.106 92 E HA -0.089 4.261 4.350 0.000 0.000 0.192 92 E C 2.353 178.904 176.600 -0.083 0.000 0.984 92 E CA 0.707 57.065 56.400 -0.070 0.000 0.806 92 E CB -0.132 29.538 29.700 -0.051 0.000 0.750 92 E HN 0.387 nan 8.360 nan 0.000 0.458 93 R N 0.380 120.863 120.500 -0.028 0.000 2.081 93 R HA -0.126 4.214 4.340 0.000 0.000 0.235 93 R C 2.021 178.323 176.300 0.003 0.000 1.131 93 R CA 1.793 57.889 56.100 -0.006 0.000 0.960 93 R CB -0.170 30.149 30.300 0.031 0.000 0.856 93 R HN 0.110 nan 8.270 nan 0.000 0.436 94 T N 0.505 115.088 114.554 0.048 0.000 2.821 94 T HA -0.069 4.281 4.350 0.000 0.000 0.267 94 T C 1.775 176.448 174.700 -0.045 0.000 1.046 94 T CA 1.219 63.384 62.100 0.108 0.000 1.139 94 T CB -0.203 68.838 68.868 0.287 0.000 0.871 94 T HN 0.434 nan 8.240 nan 0.000 0.454 95 A N 1.615 124.215 122.820 -0.367 0.000 1.902 95 A HA -0.081 4.239 4.320 0.000 0.000 0.217 95 A C 2.361 179.739 177.584 -0.343 0.000 1.181 95 A CA 1.500 53.047 52.037 -0.816 0.000 0.623 95 A CB -0.513 17.821 19.000 -1.110 0.000 0.818 95 A HN 0.346 nan 8.150 nan 0.000 0.443 96 R N -1.081 119.296 120.500 -0.204 0.000 2.081 96 R HA -0.118 4.222 4.340 0.000 0.000 0.235 96 R C 2.472 178.737 176.300 -0.059 0.000 1.131 96 R CA 1.690 57.725 56.100 -0.108 0.000 0.960 96 R CB -0.225 30.030 30.300 -0.075 0.000 0.856 96 R HN 0.561 nan 8.270 nan 0.000 0.436 97 R N 0.452 120.930 120.500 -0.037 0.000 2.073 97 R HA -0.160 4.180 4.340 0.000 0.000 0.234 97 R C 2.088 178.390 176.300 0.003 0.000 1.134 97 R CA 1.422 57.520 56.100 -0.003 0.000 0.952 97 R CB -0.538 29.776 30.300 0.024 0.000 0.850 97 R HN 0.150 nan 8.270 nan 0.000 0.433 98 L N 1.181 122.409 121.223 0.008 0.000 1.990 98 L HA -0.260 4.080 4.340 0.000 0.000 0.213 98 L C 1.992 178.870 176.870 0.014 0.000 1.072 98 L CA 1.945 56.805 54.840 0.032 0.000 0.755 98 L CB -0.754 41.361 42.059 0.095 0.000 0.889 98 L HN 0.347 nan 8.230 nan 0.000 0.432 99 Q N -0.637 119.156 119.800 -0.011 0.000 2.061 99 Q HA -0.206 4.134 4.340 0.000 0.000 0.204 99 Q C 2.233 178.241 176.000 0.013 0.000 0.984 99 Q CA 1.818 57.622 55.803 0.002 0.000 0.846 99 Q CB -0.457 28.267 28.738 -0.022 0.000 0.902 99 Q HN 0.719 nan 8.270 nan 0.000 0.421 100 A N 1.220 124.042 122.820 0.003 0.000 1.877 100 A HA -0.242 4.078 4.320 0.000 0.000 0.216 100 A C 2.032 179.627 177.584 0.019 0.000 1.186 100 A CA 1.503 53.545 52.037 0.009 0.000 0.620 100 A CB -0.549 18.452 19.000 0.002 0.000 0.822 100 A HN 0.346 nan 8.150 nan 0.000 0.443 101 Q N -0.696 119.114 119.800 0.016 0.000 2.084 101 Q HA -0.127 4.213 4.340 0.000 0.000 0.202 101 Q C 2.438 178.455 176.000 0.028 0.000 0.978 101 Q CA 1.444 57.257 55.803 0.016 0.000 0.844 101 Q CB -0.379 28.362 28.738 0.005 0.000 0.898 101 Q HN 0.694 nan 8.270 nan 0.000 0.426 102 A N 1.096 123.935 122.820 0.032 0.000 1.873 102 A HA -0.095 4.225 4.320 0.000 0.000 0.215 102 A C 2.337 180.008 177.584 0.145 0.000 1.186 102 A CA 1.484 53.560 52.037 0.066 0.000 0.616 102 A CB -0.912 18.119 19.000 0.051 0.000 0.823 102 A HN 0.396 nan 8.150 nan 0.000 0.442 103 A N 0.079 122.958 122.820 0.098 0.000 1.892 103 A HA -0.248 4.073 4.320 0.000 0.000 0.218 103 A C 2.215 179.843 177.584 0.073 0.000 1.188 103 A CA 1.895 53.982 52.037 0.082 0.000 0.631 103 A CB -0.526 18.503 19.000 0.048 0.000 0.822 103 A HN 0.565 nan 8.150 nan 0.000 0.447 104 R N -0.994 119.542 120.500 0.061 0.000 2.189 104 R HA -0.004 4.336 4.340 0.000 0.000 0.223 104 R C 1.865 178.205 176.300 0.068 0.000 1.092 104 R CA 1.186 57.316 56.100 0.049 0.000 0.989 104 R CB -0.151 30.169 30.300 0.035 0.000 0.876 104 R HN 0.476 nan 8.270 nan 0.000 0.457 105 R N -0.532 120.036 120.500 0.114 0.000 2.317 105 R HA 0.127 4.467 4.340 0.000 0.000 0.208 105 R C 0.561 176.988 176.300 0.213 0.000 0.914 105 R CA 0.536 56.736 56.100 0.168 0.000 1.060 105 R CB 0.903 31.316 30.300 0.187 0.000 1.015 105 R HN 0.343 nan 8.270 nan 0.000 0.498 106 G N 0.265 109.145 108.800 0.133 0.000 2.131 106 G HA2 -0.268 3.692 3.960 0.000 0.000 0.201 106 G HA3 -0.268 3.692 3.960 0.000 0.000 0.201 106 G C -0.503 174.314 174.900 -0.138 0.000 1.000 106 G CA -0.517 44.568 45.100 -0.026 0.000 0.680 106 G HN 0.284 nan 8.290 nan 0.000 0.514 107 Y N -0.551 119.755 120.300 0.011 0.000 2.364 107 Y HA 0.630 5.180 4.550 0.000 0.000 0.340 107 Y C 0.610 176.522 175.900 0.020 0.000 0.975 107 Y CA -1.128 56.981 58.100 0.016 0.000 1.089 107 Y CB 1.723 40.193 38.460 0.018 0.000 1.192 107 Y HN 0.140 nan 8.280 nan 0.000 0.454 108 L N 4.600 125.916 121.223 0.155 0.000 2.331 108 L HA 0.385 4.725 4.340 0.000 0.000 0.278 108 L C -0.173 176.779 176.870 0.137 0.000 1.106 108 L CA 0.101 55.008 54.840 0.112 0.000 0.824 108 L CB 0.666 42.767 42.059 0.071 0.000 1.142 108 L HN 0.856 nan 8.230 nan 0.000 0.443 109 T N 1.940 116.557 114.554 0.106 0.000 2.887 109 T HA 0.508 4.858 4.350 0.000 0.000 0.288 109 T C -0.603 174.145 174.700 0.080 0.000 1.021 109 T CA -0.986 61.177 62.100 0.105 0.000 1.000 109 T CB 2.101 71.027 68.868 0.098 0.000 1.034 109 T HN 0.539 nan 8.240 nan 0.000 0.467 110 K N 2.484 122.939 120.400 0.092 0.000 2.450 110 K HA 0.444 4.764 4.320 0.000 0.000 0.257 110 K C -0.596 176.057 176.600 0.088 0.000 0.953 110 K CA -0.929 55.401 56.287 0.072 0.000 0.844 110 K CB 1.389 33.929 32.500 0.067 0.000 1.103 110 K HN 0.518 nan 8.250 nan 0.000 0.429 111 I N 5.495 126.097 120.570 0.053 0.000 2.363 111 I HA 0.027 4.197 4.170 0.000 0.000 0.292 111 I C 1.175 177.326 176.117 0.057 0.000 1.075 111 I CA 0.153 61.488 61.300 0.058 0.000 1.333 111 I CB 0.248 38.221 38.000 -0.046 0.000 1.415 111 I HN 0.677 nan 8.210 nan 0.000 0.502 112 L N 5.609 126.891 121.223 0.098 0.000 2.298 112 L HA 0.131 4.471 4.340 0.000 0.000 0.209 112 L C 0.787 177.713 176.870 0.094 0.000 1.084 112 L CA 0.619 55.506 54.840 0.079 0.000 0.816 112 L CB -0.035 42.072 42.059 0.080 0.000 0.967 112 L HN 0.610 nan 8.230 nan 0.000 0.460 113 H N -0.608 118.432 119.070 -0.051 0.000 3.123 113 H HA 0.329 4.885 4.556 0.000 0.000 0.346 113 H C -1.818 173.415 175.328 -0.158 0.000 1.138 113 H CA -0.413 55.525 56.048 -0.183 0.000 1.273 113 H CB 2.471 32.016 29.762 -0.362 0.000 1.926 113 H HN -0.310 nan 8.280 nan 0.000 0.524 114 V N 5.891 125.442 119.914 -0.606 0.000 2.417 114 V HA 0.269 4.389 4.120 0.000 0.000 0.291 114 V C -0.218 175.568 176.094 -0.513 0.000 1.024 114 V CA -0.530 61.606 62.300 -0.272 0.000 0.861 114 V CB 0.981 32.759 31.823 -0.074 0.000 0.985 114 V HN 0.447 nan 8.190 nan 0.000 0.436 115 F N 4.240 124.183 119.950 -0.013 0.000 2.427 115 F HA 0.497 5.024 4.527 -0.000 0.000 0.352 115 F C 0.600 176.414 175.800 0.023 0.000 1.100 115 F CA -0.057 57.937 58.000 -0.010 0.000 1.191 115 F CB 0.615 39.666 39.000 0.085 0.000 1.128 115 F HN 0.729 nan 8.300 nan 0.000 0.533 116 H N 0.446 119.636 119.070 0.199 0.000 3.162 116 H HA 0.633 5.189 4.556 0.000 0.000 0.309 116 H C 0.035 175.440 175.328 0.128 0.000 1.156 116 H CA -0.674 55.453 56.048 0.131 0.000 1.586 116 H CB 0.951 30.751 29.762 0.062 0.000 1.740 116 H HN 0.652 nan 8.280 nan 0.000 0.525 117 G N 1.485 110.396 108.800 0.185 0.000 4.460 117 G HA2 -0.138 3.822 3.960 0.000 0.000 0.182 117 G HA3 -0.138 3.822 3.960 0.000 0.000 0.182 117 G C 0.549 175.504 174.900 0.092 0.000 1.512 117 G CA 0.031 45.209 45.100 0.131 0.000 0.856 117 G HN 0.415 nan 8.290 nan 0.000 0.289 118 L N 0.618 121.892 121.223 0.086 0.000 2.121 118 L HA 0.443 4.783 4.340 0.000 0.000 0.200 118 L C 0.798 177.665 176.870 -0.005 0.000 1.077 118 L CA 1.157 56.014 54.840 0.028 0.000 0.766 118 L CB -0.167 41.893 42.059 0.002 0.000 0.931 118 L HN 0.410 nan 8.230 nan 0.000 0.452 119 L N -4.164 117.039 121.223 -0.032 0.000 2.415 119 L HA 0.625 4.965 4.340 0.000 0.000 0.256 119 L C -2.877 173.982 176.870 -0.019 0.000 1.010 119 L CA -2.078 52.719 54.840 -0.072 0.000 0.826 119 L CB 0.247 42.200 42.059 -0.176 0.000 1.405 119 L HN -0.268 nan 8.230 nan 0.000 0.410 120 P HA 0.650 nan 4.420 nan 0.000 0.281 120 P C -0.002 177.304 177.300 0.011 0.000 1.252 120 P CA 0.065 63.188 63.100 0.038 0.000 0.778 120 P CB 1.352 33.054 31.700 0.003 0.000 0.895 121 G N 1.720 110.613 108.800 0.154 0.000 2.345 121 G HA2 0.461 4.421 3.960 0.000 0.000 0.285 121 G HA3 0.461 4.421 3.960 0.000 0.000 0.285 121 G C -1.929 173.249 174.900 0.463 0.000 1.297 121 G CA -0.774 44.404 45.100 0.129 0.000 0.875 121 G HN 0.481 nan 8.290 nan 0.000 0.506 122 F N -2.033 118.120 119.950 0.339 0.000 2.693 122 F HA 0.819 5.346 4.527 0.000 0.000 0.309 122 F C -1.390 174.603 175.800 0.322 0.000 1.129 122 F CA -1.485 56.702 58.000 0.313 0.000 0.948 122 F CB 1.699 40.778 39.000 0.132 0.000 1.315 122 F HN 0.663 nan 8.300 nan 0.000 0.447 123 L N 3.100 124.598 121.223 0.458 0.000 2.272 123 L HA 0.819 5.159 4.340 0.000 0.000 0.289 123 L C -1.304 175.771 176.870 0.341 0.000 1.032 123 L CA -0.703 54.338 54.840 0.336 0.000 0.810 123 L CB 1.280 43.486 42.059 0.245 0.000 1.205 123 L HN 0.776 nan 8.230 nan 0.000 0.422 124 V N 5.823 125.936 119.914 0.331 0.000 2.680 124 V HA 0.551 4.671 4.120 0.000 0.000 0.309 124 V C -0.705 175.542 176.094 0.256 0.000 1.052 124 V CA -0.729 61.765 62.300 0.324 0.000 0.908 124 V CB 2.033 34.113 31.823 0.428 0.000 1.001 124 V HN 0.863 nan 8.190 nan 0.000 0.431 125 K N 7.355 127.871 120.400 0.193 0.000 2.265 125 K HA 0.795 5.115 4.320 0.000 0.000 0.267 125 K C -0.550 176.162 176.600 0.187 0.000 0.994 125 K CA -0.459 55.922 56.287 0.157 0.000 0.860 125 K CB 1.249 33.806 32.500 0.096 0.000 1.099 125 K HN 0.860 nan 8.250 nan 0.000 0.448 126 M N -0.451 119.292 119.600 0.238 0.000 3.147 126 M HA 0.304 4.784 4.480 0.000 0.000 0.276 126 M C -1.123 175.326 176.300 0.248 0.000 1.211 126 M CA -0.931 54.503 55.300 0.224 0.000 0.820 126 M CB 1.451 34.164 32.600 0.188 0.000 1.621 126 M HN 0.300 nan 8.290 nan 0.000 0.507 127 S N -0.034 115.785 115.700 0.198 0.000 2.564 127 S HA 0.437 4.907 4.470 0.000 0.000 0.278 127 S C 1.198 175.841 174.600 0.071 0.000 1.333 127 S CA 0.495 58.800 58.200 0.175 0.000 1.048 127 S CB 0.873 64.234 63.200 0.268 0.000 0.900 127 S HN 0.881 nan 8.310 nan 0.000 0.505 128 G N 2.845 111.696 108.800 0.085 0.000 2.470 128 G HA2 -0.150 3.810 3.960 0.000 0.000 0.220 128 G HA3 -0.150 3.810 3.960 0.000 0.000 0.220 128 G C 0.874 175.674 174.900 -0.167 0.000 1.121 128 G CA 0.566 45.633 45.100 -0.056 0.000 0.766 128 G HN 0.783 nan 8.290 nan 0.000 0.553 129 D N 0.587 120.923 120.400 -0.107 0.000 2.228 129 D HA -0.095 4.545 4.640 0.000 0.000 0.203 129 D C 2.180 178.308 176.300 -0.286 0.000 0.988 129 D CA 0.624 54.529 54.000 -0.159 0.000 0.864 129 D CB -0.108 40.633 40.800 -0.098 0.000 0.928 129 D HN 0.360 nan 8.370 nan 0.000 0.469 130 L N -0.048 120.969 121.223 -0.343 0.000 2.592 130 L HA 0.145 4.485 4.340 0.000 0.000 0.227 130 L C 2.001 178.699 176.870 -0.286 0.000 1.127 130 L CA -0.136 54.495 54.840 -0.349 0.000 0.884 130 L CB 0.074 41.924 42.059 -0.349 0.000 1.065 130 L HN -0.016 nan 8.230 nan 0.000 0.457 131 L N -0.276 120.741 121.223 -0.345 0.000 2.083 131 L HA -0.200 4.140 4.340 0.000 0.000 0.209 131 L C 2.536 179.257 176.870 -0.248 0.000 1.083 131 L CA 1.310 55.918 54.840 -0.386 0.000 0.752 131 L CB -0.292 41.407 42.059 -0.599 0.000 0.899 131 L HN 0.338 nan 8.230 nan 0.000 0.433 132 E N 0.235 120.310 120.200 -0.209 0.000 2.038 132 E HA -0.269 4.081 4.350 0.000 0.000 0.195 132 E C 2.135 178.671 176.600 -0.106 0.000 1.000 132 E CA 1.851 58.167 56.400 -0.139 0.000 0.803 132 E CB -0.151 29.477 29.700 -0.120 0.000 0.750 132 E HN 0.401 nan 8.360 nan 0.000 0.448 133 L N -0.278 120.875 121.223 -0.117 0.000 2.056 133 L HA 0.003 4.343 4.340 0.000 0.000 0.207 133 L C 2.168 179.005 176.870 -0.056 0.000 1.078 133 L CA 2.216 57.007 54.840 -0.081 0.000 0.749 133 L CB -0.924 41.080 42.059 -0.091 0.000 0.901 133 L HN -0.036 nan 8.230 nan 0.000 0.433 134 A N 0.172 122.949 122.820 -0.072 0.000 1.930 134 A HA -0.040 4.280 4.320 0.000 0.000 0.217 134 A C 2.298 179.872 177.584 -0.016 0.000 1.175 134 A CA 1.828 53.848 52.037 -0.028 0.000 0.627 134 A CB -1.027 17.941 19.000 -0.053 0.000 0.815 134 A HN 0.538 nan 8.150 nan 0.000 0.443 135 L N -1.164 120.035 121.223 -0.040 0.000 2.362 135 L HA -0.113 4.227 4.340 0.000 0.000 0.219 135 L C 2.011 178.878 176.870 -0.005 0.000 1.134 135 L CA 1.156 55.988 54.840 -0.012 0.000 0.807 135 L CB -0.208 41.840 42.059 -0.019 0.000 0.927 135 L HN 0.332 nan 8.230 nan 0.000 0.447 136 K N -0.432 119.959 120.400 -0.015 0.000 2.374 136 K HA 0.189 4.509 4.320 0.000 0.000 0.196 136 K C 0.397 176.993 176.600 -0.006 0.000 1.023 136 K CA -0.187 56.092 56.287 -0.013 0.000 1.103 136 K CB 0.349 32.836 32.500 -0.021 0.000 0.848 136 K HN 0.177 nan 8.250 nan 0.000 0.528 137 L N 3.039 124.269 121.223 0.012 0.000 2.467 137 L HA 0.106 4.447 4.340 0.000 0.000 0.270 137 L C -1.911 174.966 176.870 0.012 0.000 1.205 137 L CA -1.831 53.029 54.840 0.033 0.000 0.828 137 L CB 0.009 42.122 42.059 0.089 0.000 1.101 137 L HN -0.035 nan 8.230 nan 0.000 0.479 138 P HA 0.040 nan 4.420 nan 0.000 0.272 138 P C -0.342 176.900 177.300 -0.096 0.000 1.223 138 P CA 0.134 63.133 63.100 -0.169 0.000 0.784 138 P CB 0.581 32.111 31.700 -0.284 0.000 0.923 139 H N -3.000 116.090 119.070 0.033 0.000 4.123 139 H HA -0.122 4.434 4.556 0.000 0.000 0.146 139 H C 0.008 175.343 175.328 0.013 0.000 0.800 139 H CA 0.549 56.612 56.048 0.025 0.000 1.256 139 H CB -2.179 27.604 29.762 0.036 0.000 0.848 139 H HN 0.191 nan 8.280 nan 0.000 0.462 140 V N 3.177 123.143 119.914 0.087 0.000 2.485 140 V HA -0.040 4.080 4.120 0.000 0.000 0.287 140 V C 1.588 177.703 176.094 0.035 0.000 1.022 140 V CA 1.216 63.538 62.300 0.036 0.000 1.067 140 V CB 1.447 33.285 31.823 0.024 0.000 0.967 140 V HN 0.279 nan 8.190 nan 0.000 0.479 141 D N 3.322 123.725 120.400 0.005 0.000 2.214 141 D HA 0.076 4.716 4.640 0.000 0.000 0.217 141 D C 0.102 176.538 176.300 0.225 0.000 0.973 141 D CA 1.241 55.297 54.000 0.093 0.000 0.880 141 D CB 0.399 41.247 40.800 0.080 0.000 1.031 141 D HN 0.663 nan 8.370 nan 0.000 0.468 142 Y N -2.017 118.310 120.300 0.045 0.000 2.689 142 Y HA 0.572 5.122 4.550 -0.000 0.000 0.333 142 Y C -1.420 174.534 175.900 0.091 0.000 1.208 142 Y CA -1.436 56.729 58.100 0.108 0.000 1.055 142 Y CB 0.795 39.369 38.460 0.189 0.000 1.304 142 Y HN -0.245 nan 8.280 nan 0.000 0.455 143 I N 1.824 122.592 120.570 0.328 0.000 2.466 143 I HA 0.393 4.564 4.170 0.000 0.000 0.289 143 I C -1.036 175.295 176.117 0.357 0.000 1.026 143 I CA -0.670 60.779 61.300 0.249 0.000 1.078 143 I CB 2.140 40.286 38.000 0.244 0.000 1.249 143 I HN 0.744 nan 8.210 nan 0.000 0.429 144 E N 6.207 126.565 120.200 0.264 0.000 2.176 144 E HA 0.217 4.567 4.350 0.000 0.000 0.267 144 E C -0.750 175.985 176.600 0.226 0.000 0.893 144 E CA -0.631 55.870 56.400 0.168 0.000 0.761 144 E CB 1.569 31.360 29.700 0.153 0.000 1.133 144 E HN 0.558 nan 8.360 nan 0.000 0.409 145 E N 3.783 124.098 120.200 0.192 0.000 2.376 145 E HA -0.039 4.311 4.350 0.000 0.000 0.266 145 E C -0.471 176.153 176.600 0.041 0.000 1.009 145 E CA -0.414 56.120 56.400 0.224 0.000 0.902 145 E CB 0.693 30.593 29.700 0.332 0.000 0.972 145 E HN 0.479 nan 8.360 nan 0.000 0.439 146 D N 1.784 122.157 120.400 -0.045 0.000 2.419 146 D HA 0.037 4.677 4.640 0.000 0.000 0.236 146 D C -0.900 175.393 176.300 -0.012 0.000 1.165 146 D CA 0.448 54.427 54.000 -0.035 0.000 0.882 146 D CB 0.710 41.468 40.800 -0.069 0.000 1.201 146 D HN 0.413 nan 8.370 nan 0.000 0.443 147 S N -0.004 115.690 115.700 -0.010 0.000 2.638 147 S HA 0.558 5.029 4.470 0.000 0.000 0.274 147 S C -0.690 173.863 174.600 -0.077 0.000 1.157 147 S CA -1.036 57.174 58.200 0.016 0.000 0.826 147 S CB 1.188 64.445 63.200 0.094 0.000 1.139 147 S HN 0.243 nan 8.310 nan 0.000 0.474 148 S N 0.695 116.321 115.700 -0.124 0.000 2.580 148 S HA 0.618 5.088 4.470 0.000 0.000 0.274 148 S C 0.170 174.353 174.600 -0.694 0.000 1.329 148 S CA -0.445 57.473 58.200 -0.469 0.000 1.036 148 S CB 0.748 63.575 63.200 -0.622 0.000 0.919 148 S HN 1.223 nan 8.310 nan 0.000 0.515 149 V N 0.298 119.702 119.914 -0.850 0.000 2.960 149 V HA 0.861 4.982 4.120 0.000 0.000 0.315 149 V C -1.319 174.153 176.094 -1.036 0.000 1.087 149 V CA -0.979 60.877 62.300 -0.741 0.000 0.982 149 V CB 1.257 32.880 31.823 -0.333 0.000 1.039 149 V HN 0.686 nan 8.190 nan 0.000 0.437 150 F N 1.033 120.808 119.950 -0.292 0.000 2.569 150 F HA 0.818 5.345 4.527 -0.000 0.000 0.312 150 F C 0.665 176.374 175.800 -0.150 0.000 1.109 150 F CA -0.529 57.328 58.000 -0.239 0.000 0.919 150 F CB 1.905 40.717 39.000 -0.313 0.000 1.211 150 F HN 0.929 nan 8.300 nan 0.000 0.446 151 A N 3.172 126.027 122.820 0.058 0.000 2.584 151 A HA 0.287 4.607 4.320 0.000 0.000 0.239 151 A C 0.040 177.650 177.584 0.044 0.000 1.043 151 A CA -0.005 52.052 52.037 0.032 0.000 0.756 151 A CB 0.025 19.038 19.000 0.022 0.000 0.963 151 A HN 0.649 nan 8.150 nan 0.000 0.511 152 Q N 0.000 119.815 119.800 0.025 0.000 2.315 152 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 152 Q CA 0.000 55.816 55.803 0.022 0.000 1.022 152 Q CB 0.000 28.752 28.738 0.023 0.000 1.108 152 Q HN 0.000 nan 8.270 nan 0.000 0.481