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 3h42_1_A 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 0.000 174.739 174.700 0.066 0.000 1.109 61 T CA 0.000 62.126 62.100 0.043 0.000 1.349 61 T CB 0.000 68.885 68.868 0.029 0.000 0.612 62 A N 2.290 125.152 122.820 0.071 0.000 2.450 62 A HA 0.622 4.942 4.320 0.000 0.000 0.255 62 A C 0.751 178.404 177.584 0.116 0.000 1.096 62 A CA 0.414 52.517 52.037 0.109 0.000 0.778 62 A CB -0.314 18.739 19.000 0.088 0.000 1.031 62 A HN 1.148 nan 8.150 nan 0.000 0.494 63 T N -0.322 114.336 114.554 0.174 0.000 2.945 63 T HA 0.648 4.998 4.350 0.000 0.000 0.286 63 T C -0.546 174.248 174.700 0.155 0.000 1.025 63 T CA -0.514 61.646 62.100 0.100 0.000 1.039 63 T CB 1.129 70.007 68.868 0.017 0.000 1.068 63 T HN 0.591 nan 8.240 nan 0.000 0.497 64 F N 1.905 121.758 119.950 -0.161 0.000 2.443 64 F HA 0.554 5.081 4.527 0.000 0.000 0.335 64 F C -0.306 175.290 175.800 -0.340 0.000 1.104 64 F CA -0.875 57.063 58.000 -0.103 0.000 1.013 64 F CB 1.085 40.048 39.000 -0.060 0.000 1.136 64 F HN 0.669 nan 8.300 nan 0.000 0.470 65 H N 4.793 123.393 119.070 -0.783 0.000 2.768 65 H HA 0.593 5.149 4.556 0.000 0.000 0.371 65 H C -0.933 173.899 175.328 -0.827 0.000 1.151 65 H CA -0.927 54.746 56.048 -0.624 0.000 1.165 65 H CB 2.422 32.018 29.762 -0.276 0.000 1.722 65 H HN 0.725 nan 8.280 nan 0.000 0.543 66 R N 0.020 120.299 120.500 -0.369 0.000 2.764 66 R HA 0.445 4.785 4.340 0.000 0.000 0.270 66 R C -0.998 175.274 176.300 -0.046 0.000 1.014 66 R CA -0.786 55.198 56.100 -0.194 0.000 0.904 66 R CB 0.730 30.956 30.300 -0.123 0.000 1.236 66 R HN 0.512 nan 8.270 nan 0.000 0.466 67 C N 1.561 120.873 119.300 0.020 0.000 2.634 67 C HA 0.362 4.823 4.460 0.000 0.000 0.418 67 C C 1.962 176.969 174.990 0.029 0.000 1.373 67 C CA 0.512 59.566 59.018 0.059 0.000 1.756 67 C CB -0.380 27.443 27.740 0.139 0.000 2.589 67 C HN 0.913 nan 8.230 nan 0.000 0.602 68 A N 5.523 128.347 122.820 0.007 0.000 2.015 68 A HA -0.003 4.317 4.320 0.000 0.000 0.219 68 A C 1.182 178.721 177.584 -0.076 0.000 1.163 68 A CA 1.157 53.176 52.037 -0.029 0.000 0.646 68 A CB -0.177 18.801 19.000 -0.037 0.000 0.806 68 A HN 0.877 nan 8.150 nan 0.000 0.448 69 K N 1.016 121.345 120.400 -0.118 0.000 2.250 69 K HA 0.127 4.447 4.320 0.000 0.000 0.285 69 K C -0.552 175.945 176.600 -0.173 0.000 1.097 69 K CA 0.001 56.110 56.287 -0.296 0.000 0.913 69 K CB 1.003 33.059 32.500 -0.740 0.000 1.179 69 K HN 0.299 nan 8.250 nan 0.000 0.462 70 D N 3.248 123.575 120.400 -0.120 0.000 2.123 70 D HA -0.134 4.506 4.640 0.000 0.000 0.196 70 D C -0.729 175.589 176.300 0.029 0.000 0.992 70 D CA 1.301 55.287 54.000 -0.023 0.000 0.833 70 D CB -0.069 40.719 40.800 -0.020 0.000 0.954 70 D HN 0.406 nan 8.370 nan 0.000 0.455 71 P HA -0.075 nan 4.420 nan 0.000 0.233 71 P C 0.373 177.896 177.300 0.371 0.000 1.167 71 P CA 0.708 63.883 63.100 0.125 0.000 0.770 71 P CB -0.065 31.683 31.700 0.079 0.000 0.837 72 W N 0.570 121.933 121.300 0.104 0.000 3.278 72 W HA 0.239 4.899 4.660 0.000 0.000 0.308 72 W C 0.926 177.494 176.519 0.082 0.000 1.253 72 W CA -0.776 56.661 57.345 0.153 0.000 1.759 72 W CB -0.762 28.818 29.460 0.199 0.000 1.093 72 W HN -0.110 nan 8.180 nan 0.000 0.648 73 R N 1.283 121.939 120.500 0.261 0.000 2.590 73 R HA 0.261 4.601 4.340 0.000 0.000 0.274 73 R C -0.086 176.279 176.300 0.109 0.000 1.061 73 R CA 0.138 56.331 56.100 0.156 0.000 1.081 73 R CB 0.490 30.865 30.300 0.125 0.000 0.984 73 R HN -0.116 nan 8.270 nan 0.000 0.448 74 L N 5.071 126.327 121.223 0.054 0.000 2.556 74 L HA 0.301 4.641 4.340 0.000 0.000 0.243 74 L C -2.058 174.784 176.870 -0.047 0.000 1.331 74 L CA -1.988 52.856 54.840 0.006 0.000 0.927 74 L CB 1.201 43.244 42.059 -0.026 0.000 1.219 74 L HN 0.368 nan 8.230 nan 0.000 0.490 75 P HA 0.132 nan 4.420 nan 0.000 0.269 75 P C 0.891 178.147 177.300 -0.074 0.000 1.215 75 P CA 0.735 63.827 63.100 -0.014 0.000 0.780 75 P CB 1.356 33.118 31.700 0.105 0.000 0.898 76 G N 0.472 109.188 108.800 -0.141 0.000 2.213 76 G HA2 -0.148 3.812 3.960 0.000 0.000 0.226 76 G HA3 -0.148 3.812 3.960 0.000 0.000 0.226 76 G C 0.005 174.802 174.900 -0.172 0.000 0.992 76 G CA 0.120 45.206 45.100 -0.023 0.000 0.632 76 G HN 0.747 nan 8.290 nan 0.000 0.511 77 T N 0.272 114.511 114.554 -0.526 0.000 2.886 77 T HA 0.675 5.025 4.350 0.000 0.000 0.292 77 T C -1.369 172.918 174.700 -0.688 0.000 1.012 77 T CA -0.297 61.578 62.100 -0.374 0.000 0.982 77 T CB 1.864 70.646 68.868 -0.143 0.000 1.018 77 T HN 0.311 nan 8.240 nan 0.000 0.451 78 Y N 0.324 120.696 120.300 0.120 0.000 2.492 78 Y HA 0.551 5.102 4.550 0.000 0.000 0.346 78 Y C -0.394 175.555 175.900 0.082 0.000 0.997 78 Y CA -1.265 56.905 58.100 0.118 0.000 1.025 78 Y CB 1.600 40.139 38.460 0.132 0.000 1.263 78 Y HN 0.309 nan 8.280 nan 0.000 0.454 79 V N 4.037 124.054 119.914 0.173 0.000 2.364 79 V HA 0.299 4.419 4.120 0.000 0.000 0.272 79 V C -0.379 175.662 176.094 -0.088 0.000 1.036 79 V CA -0.813 61.518 62.300 0.052 0.000 0.880 79 V CB 1.050 32.862 31.823 -0.017 0.000 0.991 79 V HN 0.549 nan 8.190 nan 0.000 0.460 80 V N 6.523 126.246 119.914 -0.318 0.000 2.348 80 V HA 0.280 4.401 4.120 0.000 0.000 0.270 80 V C 0.115 175.912 176.094 -0.495 0.000 1.037 80 V CA -0.394 61.605 62.300 -0.502 0.000 0.872 80 V CB 1.442 32.663 31.823 -1.003 0.000 1.002 80 V HN 0.616 nan 8.190 nan 0.000 0.464 81 V N 7.139 126.750 119.914 -0.504 0.000 2.407 81 V HA 0.411 4.531 4.120 0.000 0.000 0.278 81 V C 0.205 176.086 176.094 -0.356 0.000 1.037 81 V CA -0.385 61.597 62.300 -0.530 0.000 0.900 81 V CB 1.392 32.621 31.823 -0.990 0.000 0.983 81 V HN 0.612 nan 8.190 nan 0.000 0.459 82 L N 3.862 124.977 121.223 -0.181 0.000 2.399 82 L HA 0.501 4.841 4.340 0.000 0.000 0.265 82 L C 0.550 177.392 176.870 -0.046 0.000 1.089 82 L CA -0.949 53.859 54.840 -0.055 0.000 0.802 82 L CB 0.985 43.063 42.059 0.030 0.000 1.180 82 L HN 0.532 nan 8.230 nan 0.000 0.454 83 K N 1.072 121.476 120.400 0.007 0.000 2.469 83 K HA -0.009 4.311 4.320 0.000 0.000 0.274 83 K C 0.000 176.582 176.600 -0.031 0.000 0.983 83 K CA 0.079 56.370 56.287 0.008 0.000 0.974 83 K CB 0.307 32.830 32.500 0.039 0.000 0.913 83 K HN 0.543 nan 8.250 nan 0.000 0.493 84 E N 2.153 122.338 120.200 -0.025 0.000 2.404 84 E HA -0.056 4.294 4.350 0.000 0.000 0.261 84 E C -0.481 176.069 176.600 -0.083 0.000 1.074 84 E CA -0.313 56.060 56.400 -0.045 0.000 0.917 84 E CB 0.609 30.295 29.700 -0.024 0.000 0.965 84 E HN 0.631 nan 8.360 nan 0.000 0.433 85 E N -0.676 119.452 120.200 -0.120 0.000 4.155 85 E HA -0.154 4.196 4.350 0.000 0.000 0.367 85 E C -0.640 175.722 176.600 -0.396 0.000 0.631 85 E CA 1.001 57.272 56.400 -0.215 0.000 1.351 85 E CB -1.617 27.993 29.700 -0.150 0.000 1.759 85 E HN 0.708 nan 8.360 nan 0.000 0.401 86 T N 2.162 116.547 114.554 -0.282 0.000 2.902 86 T HA 0.075 4.426 4.350 0.000 0.000 0.301 86 T C 0.131 174.663 174.700 -0.281 0.000 1.012 86 T CA 0.219 62.130 62.100 -0.314 0.000 1.151 86 T CB 0.372 69.118 68.868 -0.204 0.000 0.946 86 T HN 0.097 nan 8.240 nan 0.000 0.542 87 H N 2.209 121.238 119.070 -0.069 0.000 2.508 87 H HA 0.165 4.721 4.556 0.000 0.000 0.358 87 H C 1.127 176.445 175.328 -0.015 0.000 1.212 87 H CA -0.945 55.085 56.048 -0.030 0.000 1.356 87 H CB 0.953 30.693 29.762 -0.036 0.000 1.525 87 H HN 0.409 nan 8.280 nan 0.000 0.578 88 L N 2.088 123.388 121.223 0.128 0.000 2.013 88 L HA -0.250 4.090 4.340 0.000 0.000 0.212 88 L C 2.257 179.136 176.870 0.016 0.000 1.073 88 L CA 2.285 57.146 54.840 0.035 0.000 0.753 88 L CB -0.979 41.021 42.059 -0.100 0.000 0.890 88 L HN 0.699 nan 8.230 nan 0.000 0.432 89 S N -1.636 114.074 115.700 0.017 0.000 2.423 89 S HA -0.220 4.250 4.470 0.000 0.000 0.231 89 S C 1.820 176.439 174.600 0.032 0.000 1.014 89 S CA 1.139 59.341 58.200 0.003 0.000 0.965 89 S CB -0.616 62.578 63.200 -0.010 0.000 0.785 89 S HN 0.706 nan 8.310 nan 0.000 0.495 90 Q N 1.222 121.056 119.800 0.057 0.000 2.083 90 Q HA 0.022 4.362 4.340 0.000 0.000 0.198 90 Q C 2.462 178.527 176.000 0.107 0.000 0.969 90 Q CA 1.521 57.364 55.803 0.068 0.000 0.838 90 Q CB -0.288 28.429 28.738 -0.034 0.000 0.900 90 Q HN 0.605 nan 8.270 nan 0.000 0.436 91 S N 1.059 116.824 115.700 0.108 0.000 2.368 91 S HA -0.182 4.288 4.470 0.000 0.000 0.225 91 S C 1.777 176.441 174.600 0.107 0.000 1.030 91 S CA 0.971 59.285 58.200 0.189 0.000 0.999 91 S CB -0.212 63.120 63.200 0.220 0.000 0.844 91 S HN 0.311 nan 8.310 nan 0.000 0.459 92 E N 1.595 121.815 120.200 0.033 0.000 2.058 92 E HA -0.154 4.196 4.350 0.000 0.000 0.194 92 E C 2.227 178.784 176.600 -0.072 0.000 0.997 92 E CA 1.109 57.483 56.400 -0.044 0.000 0.801 92 E CB -0.107 29.564 29.700 -0.049 0.000 0.746 92 E HN 0.425 nan 8.360 nan 0.000 0.450 93 R N -0.529 119.960 120.500 -0.018 0.000 2.092 93 R HA -0.050 4.290 4.340 0.000 0.000 0.231 93 R C 2.476 178.764 176.300 -0.020 0.000 1.119 93 R CA 1.617 57.709 56.100 -0.014 0.000 0.970 93 R CB -0.316 30.001 30.300 0.027 0.000 0.864 93 R HN 0.140 nan 8.270 nan 0.000 0.440 94 T N 0.916 115.491 114.554 0.034 0.000 2.788 94 T HA -0.122 4.228 4.350 0.000 0.000 0.268 94 T C 1.924 176.545 174.700 -0.132 0.000 1.044 94 T CA 1.343 63.483 62.100 0.068 0.000 1.139 94 T CB -0.185 68.845 68.868 0.269 0.000 0.867 94 T HN 0.356 nan 8.240 nan 0.000 0.454 95 A N 1.916 124.438 122.820 -0.498 0.000 1.877 95 A HA -0.125 4.195 4.320 0.000 0.000 0.216 95 A C 2.388 179.712 177.584 -0.433 0.000 1.186 95 A CA 1.318 52.732 52.037 -1.038 0.000 0.620 95 A CB -0.458 17.841 19.000 -1.168 0.000 0.822 95 A HN 0.382 nan 8.150 nan 0.000 0.443 96 R N -1.234 119.116 120.500 -0.251 0.000 2.115 96 R HA -0.061 4.279 4.340 0.000 0.000 0.230 96 R C 2.445 178.691 176.300 -0.090 0.000 1.111 96 R CA 1.256 57.272 56.100 -0.140 0.000 0.976 96 R CB -0.240 30.002 30.300 -0.097 0.000 0.870 96 R HN 0.576 nan 8.270 nan 0.000 0.445 97 R N 0.957 121.411 120.500 -0.076 0.000 2.073 97 R HA -0.142 4.198 4.340 0.000 0.000 0.234 97 R C 2.237 178.522 176.300 -0.026 0.000 1.134 97 R CA 1.195 57.274 56.100 -0.035 0.000 0.952 97 R CB -0.364 29.928 30.300 -0.012 0.000 0.850 97 R HN 0.097 nan 8.270 nan 0.000 0.433 98 L N 1.224 122.430 121.223 -0.029 0.000 2.042 98 L HA -0.211 4.129 4.340 0.000 0.000 0.210 98 L C 2.065 178.932 176.870 -0.006 0.000 1.076 98 L CA 1.856 56.700 54.840 0.007 0.000 0.749 98 L CB -0.571 41.530 42.059 0.070 0.000 0.893 98 L HN 0.308 nan 8.230 nan 0.000 0.432 99 Q N -0.772 119.008 119.800 -0.034 0.000 2.096 99 Q HA -0.211 4.129 4.340 0.000 0.000 0.204 99 Q C 2.211 178.213 176.000 0.003 0.000 0.982 99 Q CA 1.830 57.625 55.803 -0.013 0.000 0.850 99 Q CB -0.328 28.388 28.738 -0.036 0.000 0.901 99 Q HN 0.728 nan 8.270 nan 0.000 0.422 100 A N 0.738 123.553 122.820 -0.009 0.000 1.930 100 A HA -0.211 4.109 4.320 0.000 0.000 0.217 100 A C 1.933 179.523 177.584 0.011 0.000 1.175 100 A CA 1.228 53.265 52.037 0.000 0.000 0.627 100 A CB -0.378 18.618 19.000 -0.008 0.000 0.815 100 A HN 0.343 nan 8.150 nan 0.000 0.443 101 Q N -0.639 119.165 119.800 0.007 0.000 2.084 101 Q HA -0.092 4.249 4.340 0.000 0.000 0.202 101 Q C 2.390 178.406 176.000 0.027 0.000 0.978 101 Q CA 1.381 57.190 55.803 0.011 0.000 0.844 101 Q CB -0.353 28.385 28.738 -0.000 0.000 0.898 101 Q HN 0.679 nan 8.270 nan 0.000 0.426 102 A N 0.884 123.722 122.820 0.030 0.000 1.969 102 A HA -0.039 4.282 4.320 0.000 0.000 0.218 102 A C 2.247 179.913 177.584 0.138 0.000 1.169 102 A CA 1.367 53.443 52.037 0.064 0.000 0.635 102 A CB -0.579 18.448 19.000 0.044 0.000 0.810 102 A HN 0.382 nan 8.150 nan 0.000 0.445 103 A N -0.036 122.836 122.820 0.086 0.000 1.930 103 A HA -0.124 4.196 4.320 0.000 0.000 0.217 103 A C 2.187 179.810 177.584 0.064 0.000 1.175 103 A CA 1.278 53.360 52.037 0.074 0.000 0.627 103 A CB -0.428 18.597 19.000 0.041 0.000 0.815 103 A HN 0.519 nan 8.150 nan 0.000 0.443 104 R N -0.689 119.844 120.500 0.055 0.000 2.189 104 R HA -0.015 4.325 4.340 0.000 0.000 0.223 104 R C 1.466 177.803 176.300 0.062 0.000 1.092 104 R CA 1.067 57.193 56.100 0.044 0.000 0.989 104 R CB -0.145 30.173 30.300 0.031 0.000 0.876 104 R HN 0.446 nan 8.270 nan 0.000 0.457 105 R N -0.462 120.105 120.500 0.112 0.000 2.359 105 R HA 0.113 4.453 4.340 0.000 0.000 0.231 105 R C 0.653 177.049 176.300 0.158 0.000 0.913 105 R CA 0.473 56.672 56.100 0.164 0.000 1.075 105 R CB 0.911 31.352 30.300 0.235 0.000 1.087 105 R HN 0.320 nan 8.270 nan 0.000 0.515 106 G N 0.360 109.206 108.800 0.077 0.000 2.132 106 G HA2 -0.292 3.668 3.960 0.000 0.000 0.234 106 G HA3 -0.292 3.668 3.960 0.000 0.000 0.234 106 G C -0.450 174.349 174.900 -0.168 0.000 0.989 106 G CA -0.347 44.713 45.100 -0.066 0.000 0.676 106 G HN 0.299 nan 8.290 nan 0.000 0.522 107 Y N -0.889 119.416 120.300 0.008 0.000 2.331 107 Y HA 0.636 5.186 4.550 0.000 0.000 0.338 107 Y C 0.486 176.396 175.900 0.017 0.000 0.992 107 Y CA -1.113 56.996 58.100 0.015 0.000 1.121 107 Y CB 1.673 40.143 38.460 0.016 0.000 1.184 107 Y HN 0.224 nan 8.280 nan 0.000 0.469 108 L N 4.647 125.957 121.223 0.145 0.000 2.349 108 L HA 0.552 4.892 4.340 0.000 0.000 0.275 108 L C 0.148 177.097 176.870 0.130 0.000 1.115 108 L CA 0.276 55.179 54.840 0.105 0.000 0.820 108 L CB 0.565 42.663 42.059 0.064 0.000 1.135 108 L HN 0.777 nan 8.230 nan 0.000 0.445 109 T N 1.565 116.178 114.554 0.099 0.000 2.901 109 T HA 0.659 5.009 4.350 0.000 0.000 0.293 109 T C -0.743 174.001 174.700 0.073 0.000 1.084 109 T CA -1.044 61.115 62.100 0.098 0.000 1.008 109 T CB 1.512 70.437 68.868 0.095 0.000 1.170 109 T HN 0.588 nan 8.240 nan 0.000 0.509 110 K N 1.428 121.878 120.400 0.082 0.000 2.471 110 K HA 0.506 4.826 4.320 0.000 0.000 0.252 110 K C -0.795 175.851 176.600 0.077 0.000 0.938 110 K CA -0.958 55.367 56.287 0.063 0.000 0.796 110 K CB 1.734 34.269 32.500 0.059 0.000 1.161 110 K HN 0.476 nan 8.250 nan 0.000 0.425 111 I N 5.074 125.668 120.570 0.040 0.000 2.396 111 I HA 0.043 4.213 4.170 0.000 0.000 0.289 111 I C 1.108 177.258 176.117 0.055 0.000 1.056 111 I CA 0.148 61.476 61.300 0.046 0.000 1.365 111 I CB 0.454 38.423 38.000 -0.051 0.000 1.407 111 I HN 0.692 nan 8.210 nan 0.000 0.509 112 L N 5.584 126.867 121.223 0.100 0.000 2.463 112 L HA 0.151 4.491 4.340 0.000 0.000 0.219 112 L C 0.207 177.137 176.870 0.100 0.000 1.088 112 L CA 0.248 55.139 54.840 0.085 0.000 0.849 112 L CB -0.038 42.076 42.059 0.092 0.000 1.012 112 L HN 0.651 nan 8.230 nan 0.000 0.468 113 H N -1.616 117.422 119.070 -0.054 0.000 3.114 113 H HA 0.406 4.962 4.556 0.000 0.000 0.325 113 H C -1.649 173.581 175.328 -0.164 0.000 1.206 113 H CA -0.581 55.355 56.048 -0.187 0.000 1.316 113 H CB 1.559 31.086 29.762 -0.391 0.000 1.981 113 H HN -0.307 nan 8.280 nan 0.000 0.527 114 V N 5.434 125.095 119.914 -0.422 0.000 2.409 114 V HA 0.328 4.448 4.120 0.000 0.000 0.291 114 V C -0.441 175.602 176.094 -0.086 0.000 1.020 114 V CA -0.524 61.722 62.300 -0.089 0.000 0.848 114 V CB 0.710 32.519 31.823 -0.023 0.000 0.990 114 V HN 0.545 nan 8.190 nan 0.000 0.430 115 F N 4.371 124.485 119.950 0.273 0.000 2.399 115 F HA 0.593 5.120 4.527 0.000 0.000 0.342 115 F C 0.630 176.576 175.800 0.244 0.000 1.106 115 F CA 0.107 58.252 58.000 0.242 0.000 1.196 115 F CB 0.750 39.852 39.000 0.171 0.000 1.163 115 F HN 0.762 nan 8.300 nan 0.000 0.547 116 H N -0.652 118.574 119.070 0.260 0.000 3.086 116 H HA 0.605 5.161 4.556 0.000 0.000 0.353 116 H C 0.097 175.508 175.328 0.139 0.000 1.134 116 H CA -0.824 55.318 56.048 0.158 0.000 1.248 116 H CB 1.506 31.326 29.762 0.095 0.000 1.878 116 H HN 0.691 nan 8.280 nan 0.000 0.527 117 G N 0.909 109.785 108.800 0.126 0.000 2.376 117 G HA2 -0.283 3.677 3.960 0.000 0.000 0.208 117 G HA3 -0.283 3.677 3.960 0.000 0.000 0.208 117 G C 0.036 174.960 174.900 0.041 0.000 1.032 117 G CA 0.467 45.602 45.100 0.058 0.000 0.641 117 G HN 0.607 nan 8.290 nan 0.000 0.503 118 L N 0.258 121.506 121.223 0.042 0.000 2.590 118 L HA 0.692 5.032 4.340 0.000 0.000 0.181 118 L C 0.826 177.691 176.870 -0.008 0.000 1.134 118 L CA 0.984 55.831 54.840 0.011 0.000 0.850 118 L CB 0.018 42.076 42.059 -0.001 0.000 1.172 118 L HN 0.287 nan 8.230 nan 0.000 0.498 119 L N 0.799 122.007 121.223 -0.024 0.000 2.341 119 L HA 0.476 4.817 4.340 0.000 0.000 0.267 119 L C -2.443 174.445 176.870 0.030 0.000 1.009 119 L CA -1.772 53.032 54.840 -0.060 0.000 0.819 119 L CB 1.844 43.783 42.059 -0.200 0.000 1.323 119 L HN 0.015 nan 8.230 nan 0.000 0.425 120 P HA 0.499 nan 4.420 nan 0.000 0.292 120 P C -0.396 176.949 177.300 0.075 0.000 1.287 120 P CA 0.041 63.193 63.100 0.088 0.000 0.800 120 P CB 1.986 33.705 31.700 0.030 0.000 0.945 121 G N 2.222 111.156 108.800 0.223 0.000 2.351 121 G HA2 0.443 4.403 3.960 0.000 0.000 0.279 121 G HA3 0.443 4.403 3.960 0.000 0.000 0.279 121 G C -1.832 173.366 174.900 0.497 0.000 1.297 121 G CA -0.712 44.506 45.100 0.196 0.000 0.886 121 G HN 0.533 nan 8.290 nan 0.000 0.493 122 F N -2.089 118.077 119.950 0.361 0.000 2.713 122 F HA 0.850 5.377 4.527 0.000 0.000 0.311 122 F C -1.528 174.484 175.800 0.354 0.000 1.141 122 F CA -1.479 56.721 58.000 0.333 0.000 0.939 122 F CB 1.644 40.735 39.000 0.151 0.000 1.325 122 F HN 0.683 nan 8.300 nan 0.000 0.453 123 L N 2.680 124.205 121.223 0.504 0.000 2.296 123 L HA 0.842 5.182 4.340 0.000 0.000 0.286 123 L C -1.377 175.719 176.870 0.376 0.000 1.023 123 L CA -0.796 54.269 54.840 0.375 0.000 0.812 123 L CB 1.450 43.671 42.059 0.269 0.000 1.223 123 L HN 0.783 nan 8.230 nan 0.000 0.421 124 V N 5.579 125.706 119.914 0.355 0.000 2.638 124 V HA 0.532 4.653 4.120 0.000 0.000 0.306 124 V C -0.798 175.453 176.094 0.262 0.000 1.052 124 V CA -0.787 61.715 62.300 0.337 0.000 0.885 124 V CB 1.959 34.054 31.823 0.453 0.000 0.999 124 V HN 0.878 nan 8.190 nan 0.000 0.424 125 K N 8.194 128.708 120.400 0.190 0.000 2.253 125 K HA 0.793 5.113 4.320 0.000 0.000 0.277 125 K C -0.547 176.163 176.600 0.183 0.000 1.053 125 K CA -0.393 55.987 56.287 0.156 0.000 0.892 125 K CB 0.769 33.329 32.500 0.099 0.000 1.102 125 K HN 0.866 nan 8.250 nan 0.000 0.469 126 M N 0.673 120.418 119.600 0.242 0.000 2.833 126 M HA 0.298 4.778 4.480 0.000 0.000 0.270 126 M C -1.039 175.411 176.300 0.250 0.000 1.209 126 M CA -0.934 54.495 55.300 0.216 0.000 0.826 126 M CB 1.529 34.231 32.600 0.171 0.000 1.657 126 M HN 0.331 nan 8.290 nan 0.000 0.492 127 S N 0.177 115.979 115.700 0.170 0.000 2.562 127 S HA 0.383 4.853 4.470 0.000 0.000 0.281 127 S C 1.227 175.856 174.600 0.048 0.000 1.333 127 S CA 0.477 58.766 58.200 0.148 0.000 1.052 127 S CB 0.755 64.075 63.200 0.199 0.000 0.884 127 S HN 0.944 nan 8.310 nan 0.000 0.506 128 G N 3.071 111.929 108.800 0.097 0.000 2.498 128 G HA2 -0.142 3.818 3.960 0.000 0.000 0.219 128 G HA3 -0.142 3.818 3.960 0.000 0.000 0.219 128 G C 0.926 175.726 174.900 -0.167 0.000 1.119 128 G CA 0.501 45.573 45.100 -0.046 0.000 0.766 128 G HN 0.800 nan 8.290 nan 0.000 0.552 129 D N 0.583 120.910 120.400 -0.122 0.000 2.228 129 D HA -0.084 4.556 4.640 0.000 0.000 0.203 129 D C 2.259 178.382 176.300 -0.295 0.000 0.988 129 D CA 0.614 54.512 54.000 -0.170 0.000 0.864 129 D CB -0.057 40.678 40.800 -0.109 0.000 0.928 129 D HN 0.353 nan 8.370 nan 0.000 0.469 130 L N 0.112 121.112 121.223 -0.373 0.000 2.591 130 L HA 0.112 4.452 4.340 0.000 0.000 0.228 130 L C 2.128 178.818 176.870 -0.301 0.000 1.133 130 L CA -0.150 54.470 54.840 -0.367 0.000 0.880 130 L CB 0.054 41.888 42.059 -0.375 0.000 1.033 130 L HN -0.012 nan 8.230 nan 0.000 0.450 131 L N -0.335 120.672 121.223 -0.361 0.000 2.042 131 L HA -0.192 4.149 4.340 0.000 0.000 0.210 131 L C 2.623 179.331 176.870 -0.269 0.000 1.076 131 L CA 1.143 55.739 54.840 -0.408 0.000 0.749 131 L CB -0.321 41.373 42.059 -0.608 0.000 0.893 131 L HN 0.311 nan 8.230 nan 0.000 0.432 132 E N -0.076 119.990 120.200 -0.223 0.000 2.077 132 E HA -0.239 4.111 4.350 0.000 0.000 0.193 132 E C 2.122 178.655 176.600 -0.112 0.000 0.989 132 E CA 1.088 57.400 56.400 -0.147 0.000 0.800 132 E CB -0.404 29.224 29.700 -0.121 0.000 0.746 132 E HN 0.299 nan 8.360 nan 0.000 0.452 133 L N 0.944 122.093 121.223 -0.124 0.000 2.012 133 L HA -0.127 4.213 4.340 0.000 0.000 0.210 133 L C 2.198 179.027 176.870 -0.068 0.000 1.073 133 L CA 2.210 56.996 54.840 -0.091 0.000 0.748 133 L CB -0.638 41.356 42.059 -0.108 0.000 0.891 133 L HN 0.054 nan 8.230 nan 0.000 0.431 134 A N -0.877 121.891 122.820 -0.086 0.000 1.968 134 A HA -0.087 4.234 4.320 0.000 0.000 0.217 134 A C 2.212 179.783 177.584 -0.022 0.000 1.169 134 A CA 1.494 53.508 52.037 -0.038 0.000 0.638 134 A CB -0.831 18.132 19.000 -0.063 0.000 0.812 134 A HN 0.488 nan 8.150 nan 0.000 0.446 135 L N -1.036 120.159 121.223 -0.047 0.000 2.362 135 L HA -0.115 4.226 4.340 0.000 0.000 0.219 135 L C 1.970 178.836 176.870 -0.006 0.000 1.134 135 L CA 1.107 55.938 54.840 -0.016 0.000 0.807 135 L CB -0.202 41.843 42.059 -0.025 0.000 0.927 135 L HN 0.348 nan 8.230 nan 0.000 0.447 136 K N -0.405 119.985 120.400 -0.017 0.000 2.374 136 K HA 0.176 4.497 4.320 0.000 0.000 0.196 136 K C 0.436 177.027 176.600 -0.014 0.000 1.023 136 K CA -0.198 56.080 56.287 -0.015 0.000 1.103 136 K CB 0.322 32.809 32.500 -0.023 0.000 0.848 136 K HN 0.183 nan 8.250 nan 0.000 0.528 137 L N 3.312 124.535 121.223 0.000 0.000 2.483 137 L HA 0.053 4.393 4.340 0.000 0.000 0.276 137 L C -1.870 174.982 176.870 -0.029 0.000 1.213 137 L CA -1.652 53.191 54.840 0.005 0.000 0.843 137 L CB -0.160 41.939 42.059 0.066 0.000 1.107 137 L HN -0.023 nan 8.230 nan 0.000 0.487 138 P HA 0.005 nan 4.420 nan 0.000 0.271 138 P C -0.404 176.756 177.300 -0.232 0.000 1.218 138 P CA 0.200 63.130 63.100 -0.283 0.000 0.780 138 P CB 0.626 32.036 31.700 -0.485 0.000 0.901 139 H N -2.445 116.647 119.070 0.037 0.000 3.882 139 H HA -0.118 4.438 4.556 0.000 0.000 0.165 139 H C 0.005 175.344 175.328 0.020 0.000 0.896 139 H CA 0.411 56.478 56.048 0.031 0.000 1.243 139 H CB -2.323 27.465 29.762 0.043 0.000 0.958 139 H HN 0.185 nan 8.280 nan 0.000 0.400 140 V N 3.128 123.105 119.914 0.104 0.000 2.479 140 V HA -0.006 4.115 4.120 0.000 0.000 0.281 140 V C 1.635 177.758 176.094 0.050 0.000 1.031 140 V CA 1.015 63.344 62.300 0.049 0.000 1.038 140 V CB 1.575 33.416 31.823 0.031 0.000 0.981 140 V HN 0.283 nan 8.190 nan 0.000 0.478 141 D N 3.706 124.115 120.400 0.016 0.000 2.214 141 D HA 0.044 4.684 4.640 0.000 0.000 0.217 141 D C 0.155 176.590 176.300 0.225 0.000 0.973 141 D CA 1.324 55.383 54.000 0.098 0.000 0.880 141 D CB 0.412 41.259 40.800 0.079 0.000 1.031 141 D HN 0.653 nan 8.370 nan 0.000 0.468 142 Y N -2.086 118.243 120.300 0.048 0.000 2.713 142 Y HA 0.556 5.106 4.550 0.000 0.000 0.335 142 Y C -1.374 174.580 175.900 0.089 0.000 1.222 142 Y CA -1.379 56.784 58.100 0.105 0.000 1.061 142 Y CB 0.811 39.376 38.460 0.176 0.000 1.314 142 Y HN -0.242 nan 8.280 nan 0.000 0.453 143 I N 1.805 122.568 120.570 0.320 0.000 2.465 143 I HA 0.419 4.589 4.170 0.000 0.000 0.291 143 I C -1.011 175.336 176.117 0.384 0.000 1.014 143 I CA -0.702 60.742 61.300 0.239 0.000 1.093 143 I CB 2.166 40.310 38.000 0.241 0.000 1.267 143 I HN 0.754 nan 8.210 nan 0.000 0.431 144 E N 5.825 126.193 120.200 0.280 0.000 2.210 144 E HA 0.235 4.585 4.350 0.000 0.000 0.266 144 E C -0.882 175.876 176.600 0.263 0.000 0.883 144 E CA -0.655 55.869 56.400 0.206 0.000 0.761 144 E CB 1.811 31.607 29.700 0.159 0.000 1.156 144 E HN 0.586 nan 8.360 nan 0.000 0.412 145 E N 3.708 124.044 120.200 0.227 0.000 2.344 145 E HA -0.014 4.336 4.350 0.000 0.000 0.270 145 E C -0.488 176.122 176.600 0.016 0.000 1.021 145 E CA -0.513 56.006 56.400 0.198 0.000 0.887 145 E CB 0.752 30.625 29.700 0.288 0.000 0.997 145 E HN 0.460 nan 8.360 nan 0.000 0.429 146 D N 1.685 122.031 120.400 -0.090 0.000 2.378 146 D HA 0.078 4.718 4.640 0.000 0.000 0.238 146 D C -0.794 175.491 176.300 -0.026 0.000 1.180 146 D CA 0.491 54.457 54.000 -0.057 0.000 0.895 146 D CB 0.771 41.518 40.800 -0.089 0.000 1.192 146 D HN 0.456 nan 8.370 nan 0.000 0.438 147 S N -0.385 115.304 115.700 -0.017 0.000 2.615 147 S HA 0.518 4.988 4.470 0.000 0.000 0.269 147 S C -0.902 173.662 174.600 -0.061 0.000 1.161 147 S CA -1.009 57.200 58.200 0.015 0.000 0.817 147 S CB 0.958 64.213 63.200 0.091 0.000 1.131 147 S HN 0.220 nan 8.310 nan 0.000 0.467 148 S N 0.510 116.151 115.700 -0.097 0.000 2.586 148 S HA 0.735 5.205 4.470 0.000 0.000 0.274 148 S C 0.088 174.358 174.600 -0.550 0.000 1.281 148 S CA -0.330 57.628 58.200 -0.402 0.000 1.035 148 S CB 1.015 63.854 63.200 -0.600 0.000 0.962 148 S HN 1.386 nan 8.310 nan 0.000 0.512 149 V N -0.038 119.461 119.914 -0.692 0.000 2.960 149 V HA 0.848 4.968 4.120 0.000 0.000 0.315 149 V C -1.347 174.246 176.094 -0.835 0.000 1.087 149 V CA -0.961 60.988 62.300 -0.584 0.000 0.982 149 V CB 1.217 32.878 31.823 -0.271 0.000 1.039 149 V HN 0.706 nan 8.190 nan 0.000 0.437 150 F N 0.839 120.623 119.950 -0.277 0.000 2.578 150 F HA 0.830 5.356 4.527 -0.000 0.000 0.311 150 F C 0.693 176.403 175.800 -0.149 0.000 1.094 150 F CA -0.488 57.372 58.000 -0.234 0.000 0.923 150 F CB 1.967 40.775 39.000 -0.320 0.000 1.230 150 F HN 0.936 nan 8.300 nan 0.000 0.450 151 A N 2.785 125.646 122.820 0.068 0.000 2.565 151 A HA 0.342 4.662 4.320 0.000 0.000 0.237 151 A C -0.056 177.551 177.584 0.038 0.000 1.053 151 A CA -0.061 51.995 52.037 0.031 0.000 0.755 151 A CB 0.125 19.138 19.000 0.023 0.000 0.980 151 A HN 0.654 nan 8.150 nan 0.000 0.506 152 Q N 0.000 119.811 119.800 0.019 0.000 2.315 152 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 152 Q CA 0.000 55.812 55.803 0.015 0.000 1.022 152 Q CB 0.000 28.747 28.738 0.015 0.000 1.108 152 Q HN 0.000 nan 8.270 nan 0.000 0.481