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 2w2m_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 0.000 174.733 174.700 0.055 0.000 1.109 61 T CA 0.000 62.119 62.100 0.032 0.000 1.349 61 T CB 0.000 68.880 68.868 0.020 0.000 0.612 62 A N 1.764 124.620 122.820 0.061 0.000 2.477 62 A HA 0.632 4.952 4.320 0.000 0.000 0.246 62 A C 0.760 178.406 177.584 0.104 0.000 1.078 62 A CA 0.053 52.150 52.037 0.099 0.000 0.770 62 A CB -0.337 18.712 19.000 0.082 0.000 1.011 62 A HN 1.129 nan 8.150 nan 0.000 0.494 63 T N -0.589 114.062 114.554 0.162 0.000 2.932 63 T HA 0.650 5.000 4.350 0.000 0.000 0.289 63 T C -0.617 174.150 174.700 0.112 0.000 1.039 63 T CA -0.501 61.646 62.100 0.078 0.000 1.024 63 T CB 1.209 70.062 68.868 -0.024 0.000 1.090 63 T HN 0.628 nan 8.240 nan 0.000 0.496 64 F N 1.926 121.757 119.950 -0.199 0.000 2.443 64 F HA 0.553 5.080 4.527 0.000 0.000 0.335 64 F C -0.347 175.245 175.800 -0.347 0.000 1.104 64 F CA -0.724 57.200 58.000 -0.127 0.000 1.013 64 F CB 1.124 40.084 39.000 -0.067 0.000 1.136 64 F HN 0.666 nan 8.300 nan 0.000 0.470 65 H N 5.453 124.073 119.070 -0.750 0.000 2.717 65 H HA 0.548 5.104 4.556 0.000 0.000 0.366 65 H C -0.876 173.994 175.328 -0.764 0.000 1.132 65 H CA -0.968 54.743 56.048 -0.561 0.000 1.180 65 H CB 2.367 31.978 29.762 -0.252 0.000 1.678 65 H HN 0.743 nan 8.280 nan 0.000 0.537 66 R N 0.567 120.876 120.500 -0.318 0.000 2.764 66 R HA 0.447 4.787 4.340 0.000 0.000 0.270 66 R C -1.035 175.253 176.300 -0.019 0.000 1.014 66 R CA -0.720 55.286 56.100 -0.158 0.000 0.904 66 R CB 0.998 31.264 30.300 -0.057 0.000 1.236 66 R HN 0.519 nan 8.270 nan 0.000 0.466 67 C N 1.493 120.816 119.300 0.038 0.000 2.634 67 C HA 0.328 4.788 4.460 0.000 0.000 0.418 67 C C 1.954 176.970 174.990 0.044 0.000 1.373 67 C CA 0.551 59.613 59.018 0.074 0.000 1.756 67 C CB -0.226 27.604 27.740 0.150 0.000 2.589 67 C HN 0.882 nan 8.230 nan 0.000 0.602 68 A N 4.278 127.111 122.820 0.021 0.000 2.119 68 A HA 0.008 4.328 4.320 0.000 0.000 0.217 68 A C 1.208 178.750 177.584 -0.069 0.000 1.153 68 A CA 1.037 53.064 52.037 -0.017 0.000 0.692 68 A CB -0.170 18.817 19.000 -0.023 0.000 0.799 68 A HN 0.860 nan 8.150 nan 0.000 0.458 69 K N 0.653 120.987 120.400 -0.110 0.000 2.299 69 K HA 0.241 4.561 4.320 0.000 0.000 0.268 69 K C 0.281 176.773 176.600 -0.181 0.000 1.075 69 K CA -0.019 56.099 56.287 -0.282 0.000 0.936 69 K CB 0.589 32.665 32.500 -0.707 0.000 1.228 69 K HN 0.168 nan 8.250 nan 0.000 0.454 70 D N 4.459 124.785 120.400 -0.123 0.000 2.204 70 D HA -0.196 4.444 4.640 0.000 0.000 0.189 70 D C -0.963 175.344 176.300 0.011 0.000 1.006 70 D CA 1.975 55.952 54.000 -0.038 0.000 0.855 70 D CB -0.175 40.602 40.800 -0.038 0.000 0.946 70 D HN 0.555 nan 8.370 nan 0.000 0.448 71 P HA -0.026 nan 4.420 nan 0.000 0.230 71 P C 0.411 177.938 177.300 0.379 0.000 1.158 71 P CA 0.708 63.881 63.100 0.122 0.000 0.769 71 P CB -0.103 31.649 31.700 0.087 0.000 0.807 72 W N -0.144 121.222 121.300 0.111 0.000 3.197 72 W HA 0.230 4.890 4.660 -0.000 0.000 0.274 72 W C 0.674 177.240 176.519 0.078 0.000 1.297 72 W CA -0.622 56.814 57.345 0.152 0.000 1.662 72 W CB -0.884 28.698 29.460 0.204 0.000 1.106 72 W HN -0.106 nan 8.180 nan 0.000 0.663 73 R N 1.350 122.002 120.500 0.253 0.000 2.491 73 R HA 0.290 4.630 4.340 0.000 0.000 0.283 73 R C -0.191 176.175 176.300 0.109 0.000 1.072 73 R CA 0.067 56.258 56.100 0.153 0.000 1.048 73 R CB 0.525 30.898 30.300 0.122 0.000 0.983 73 R HN -0.124 nan 8.270 nan 0.000 0.450 74 L N 5.385 126.643 121.223 0.057 0.000 2.445 74 L HA 0.329 4.669 4.340 0.000 0.000 0.252 74 L C -2.271 174.571 176.870 -0.046 0.000 1.105 74 L CA -2.165 52.680 54.840 0.008 0.000 0.943 74 L CB 1.403 43.449 42.059 -0.022 0.000 1.277 74 L HN 0.309 nan 8.230 nan 0.000 0.465 75 P HA 0.196 nan 4.420 nan 0.000 0.269 75 P C 0.977 178.213 177.300 -0.108 0.000 1.215 75 P CA 0.473 63.561 63.100 -0.020 0.000 0.780 75 P CB 1.055 32.801 31.700 0.077 0.000 0.898 76 G N 0.525 109.198 108.800 -0.211 0.000 2.234 76 G HA2 -0.176 3.784 3.960 0.000 0.000 0.235 76 G HA3 -0.176 3.784 3.960 0.000 0.000 0.235 76 G C 0.078 174.796 174.900 -0.302 0.000 0.997 76 G CA 0.109 45.148 45.100 -0.102 0.000 0.623 76 G HN 0.654 nan 8.290 nan 0.000 0.514 77 T N 0.714 114.897 114.554 -0.619 0.000 2.824 77 T HA 0.669 5.019 4.350 0.000 0.000 0.282 77 T C -1.217 173.094 174.700 -0.648 0.000 0.993 77 T CA -0.244 61.607 62.100 -0.415 0.000 0.967 77 T CB 1.570 70.341 68.868 -0.160 0.000 0.960 77 T HN 0.307 nan 8.240 nan 0.000 0.441 78 Y N 0.504 120.875 120.300 0.118 0.000 2.457 78 Y HA 0.524 5.074 4.550 0.000 0.000 0.343 78 Y C -0.313 175.636 175.900 0.081 0.000 0.994 78 Y CA -1.356 56.816 58.100 0.119 0.000 1.031 78 Y CB 1.446 39.995 38.460 0.148 0.000 1.246 78 Y HN 0.302 nan 8.280 nan 0.000 0.449 79 V N 4.119 124.143 119.914 0.184 0.000 2.368 79 V HA 0.244 4.364 4.120 0.000 0.000 0.266 79 V C -0.237 175.817 176.094 -0.066 0.000 1.045 79 V CA -0.825 61.523 62.300 0.079 0.000 0.899 79 V CB 0.677 32.517 31.823 0.028 0.000 1.006 79 V HN 0.563 nan 8.190 nan 0.000 0.470 80 V N 6.441 126.201 119.914 -0.257 0.000 2.389 80 V HA 0.236 4.356 4.120 0.000 0.000 0.264 80 V C 0.189 175.993 176.094 -0.484 0.000 1.049 80 V CA -0.324 61.698 62.300 -0.465 0.000 0.932 80 V CB 1.305 32.580 31.823 -0.912 0.000 1.011 80 V HN 0.615 nan 8.190 nan 0.000 0.475 81 V N 7.339 126.955 119.914 -0.498 0.000 2.370 81 V HA 0.418 4.538 4.120 0.000 0.000 0.279 81 V C 0.179 176.048 176.094 -0.375 0.000 1.029 81 V CA -0.355 61.615 62.300 -0.550 0.000 0.870 81 V CB 1.297 32.500 31.823 -1.033 0.000 0.984 81 V HN 0.631 nan 8.190 nan 0.000 0.451 82 L N 3.857 124.961 121.223 -0.199 0.000 2.387 82 L HA 0.527 4.867 4.340 0.000 0.000 0.266 82 L C 0.558 177.402 176.870 -0.043 0.000 1.059 82 L CA -0.957 53.845 54.840 -0.062 0.000 0.801 82 L CB 0.824 42.898 42.059 0.026 0.000 1.223 82 L HN 0.491 nan 8.230 nan 0.000 0.456 83 K N 0.623 121.036 120.400 0.021 0.000 2.380 83 K HA -0.053 4.267 4.320 0.000 0.000 0.267 83 K C 0.994 177.592 176.600 -0.004 0.000 0.990 83 K CA 0.000 56.303 56.287 0.026 0.000 0.946 83 K CB 0.569 33.105 32.500 0.059 0.000 0.937 83 K HN 0.549 nan 8.250 nan 0.000 0.491 84 E N 2.067 122.265 120.200 -0.002 0.000 2.086 84 E HA -0.277 4.073 4.350 0.000 0.000 0.200 84 E C 0.377 176.950 176.600 -0.045 0.000 1.012 84 E CA 1.701 58.091 56.400 -0.017 0.000 0.812 84 E CB 0.187 29.884 29.700 -0.005 0.000 0.743 84 E HN 0.487 nan 8.360 nan 0.000 0.453 85 E N 0.184 120.343 120.200 -0.068 0.000 2.394 85 E HA 0.053 4.403 4.350 0.000 0.000 0.191 85 E C -0.637 175.788 176.600 -0.293 0.000 1.044 85 E CA -0.223 56.091 56.400 -0.143 0.000 0.939 85 E CB 0.605 30.236 29.700 -0.115 0.000 1.089 85 E HN 0.048 nan 8.360 nan 0.000 0.456 86 T N 1.042 115.469 114.554 -0.211 0.000 2.834 86 T HA 0.069 4.419 4.350 0.000 0.000 0.298 86 T C -0.047 174.510 174.700 -0.238 0.000 0.966 86 T CA 0.070 62.007 62.100 -0.273 0.000 1.141 86 T CB 0.252 69.010 68.868 -0.183 0.000 0.905 86 T HN 0.186 nan 8.240 nan 0.000 0.535 87 H N 1.363 120.378 119.070 -0.092 0.000 2.607 87 H HA 0.164 4.720 4.556 -0.000 0.000 0.367 87 H C 1.277 176.578 175.328 -0.045 0.000 1.181 87 H CA -0.991 55.025 56.048 -0.054 0.000 1.402 87 H CB 0.565 30.295 29.762 -0.053 0.000 1.474 87 H HN 0.374 nan 8.280 nan 0.000 0.596 88 L N 1.471 122.766 121.223 0.120 0.000 2.043 88 L HA -0.248 4.092 4.340 0.000 0.000 0.212 88 L C 2.138 179.022 176.870 0.025 0.000 1.075 88 L CA 2.180 57.055 54.840 0.057 0.000 0.752 88 L CB -0.879 41.171 42.059 -0.015 0.000 0.891 88 L HN 0.769 nan 8.230 nan 0.000 0.432 89 S N -1.722 113.986 115.700 0.014 0.000 2.402 89 S HA -0.221 4.249 4.470 0.000 0.000 0.229 89 S C 1.851 176.450 174.600 -0.001 0.000 1.021 89 S CA 1.076 59.272 58.200 -0.007 0.000 0.974 89 S CB -0.652 62.538 63.200 -0.018 0.000 0.800 89 S HN 0.676 nan 8.310 nan 0.000 0.484 90 Q N 0.863 120.659 119.800 -0.007 0.000 2.167 90 Q HA -0.020 4.320 4.340 0.000 0.000 0.202 90 Q C 2.430 178.406 176.000 -0.040 0.000 0.970 90 Q CA 1.343 57.100 55.803 -0.076 0.000 0.855 90 Q CB -0.297 28.260 28.738 -0.301 0.000 0.911 90 Q HN 0.665 nan 8.270 nan 0.000 0.438 91 S N 0.681 116.383 115.700 0.004 0.000 2.368 91 S HA -0.167 4.303 4.470 0.000 0.000 0.224 91 S C 1.646 176.263 174.600 0.029 0.000 1.029 91 S CA 1.142 59.404 58.200 0.104 0.000 0.988 91 S CB 0.048 63.345 63.200 0.162 0.000 0.838 91 S HN 0.319 nan 8.310 nan 0.000 0.462 92 E N 0.495 120.683 120.200 -0.019 0.000 2.072 92 E HA -0.095 4.255 4.350 0.000 0.000 0.191 92 E C 2.358 178.900 176.600 -0.096 0.000 0.985 92 E CA 0.808 57.157 56.400 -0.085 0.000 0.801 92 E CB -0.153 29.512 29.700 -0.058 0.000 0.750 92 E HN 0.420 nan 8.360 nan 0.000 0.452 93 R N 0.388 120.865 120.500 -0.038 0.000 2.096 93 R HA -0.115 4.225 4.340 0.000 0.000 0.235 93 R C 1.982 178.277 176.300 -0.008 0.000 1.127 93 R CA 1.692 57.783 56.100 -0.014 0.000 0.968 93 R CB -0.091 30.224 30.300 0.025 0.000 0.861 93 R HN 0.095 nan 8.270 nan 0.000 0.440 94 T N 0.375 114.943 114.554 0.024 0.000 2.777 94 T HA -0.044 4.306 4.350 0.000 0.000 0.266 94 T C 1.776 176.428 174.700 -0.081 0.000 1.040 94 T CA 1.184 63.329 62.100 0.076 0.000 1.141 94 T CB -0.186 68.836 68.868 0.257 0.000 0.868 94 T HN 0.427 nan 8.240 nan 0.000 0.444 95 A N 1.687 124.263 122.820 -0.407 0.000 1.902 95 A HA -0.091 4.229 4.320 0.000 0.000 0.217 95 A C 2.361 179.759 177.584 -0.309 0.000 1.181 95 A CA 1.506 53.095 52.037 -0.748 0.000 0.623 95 A CB -0.502 17.867 19.000 -1.051 0.000 0.818 95 A HN 0.345 nan 8.150 nan 0.000 0.443 96 R N -1.061 119.323 120.500 -0.194 0.000 2.096 96 R HA -0.104 4.236 4.340 0.000 0.000 0.235 96 R C 2.447 178.713 176.300 -0.057 0.000 1.127 96 R CA 1.656 57.695 56.100 -0.102 0.000 0.968 96 R CB -0.233 30.023 30.300 -0.073 0.000 0.861 96 R HN 0.589 nan 8.270 nan 0.000 0.440 97 R N 0.421 120.897 120.500 -0.040 0.000 2.075 97 R HA -0.130 4.210 4.340 0.000 0.000 0.232 97 R C 2.049 178.348 176.300 -0.001 0.000 1.126 97 R CA 1.246 57.341 56.100 -0.007 0.000 0.963 97 R CB -0.438 29.872 30.300 0.016 0.000 0.858 97 R HN 0.149 nan 8.270 nan 0.000 0.435 98 L N 1.238 122.461 121.223 0.000 0.000 1.989 98 L HA -0.213 4.127 4.340 0.000 0.000 0.211 98 L C 1.865 178.741 176.870 0.011 0.000 1.071 98 L CA 1.910 56.764 54.840 0.024 0.000 0.749 98 L CB -0.898 41.208 42.059 0.077 0.000 0.890 98 L HN 0.331 nan 8.230 nan 0.000 0.431 99 Q N -0.562 119.232 119.800 -0.010 0.000 2.084 99 Q HA -0.163 4.177 4.340 0.000 0.000 0.202 99 Q C 2.219 178.228 176.000 0.014 0.000 0.978 99 Q CA 1.721 57.527 55.803 0.004 0.000 0.844 99 Q CB -0.342 28.385 28.738 -0.018 0.000 0.898 99 Q HN 0.723 nan 8.270 nan 0.000 0.426 100 A N 1.063 123.885 122.820 0.004 0.000 1.873 100 A HA -0.220 4.100 4.320 0.000 0.000 0.215 100 A C 2.000 179.595 177.584 0.019 0.000 1.186 100 A CA 1.287 53.330 52.037 0.010 0.000 0.616 100 A CB -0.483 18.518 19.000 0.002 0.000 0.823 100 A HN 0.310 nan 8.150 nan 0.000 0.442 101 Q N -0.607 119.202 119.800 0.015 0.000 2.096 101 Q HA -0.151 4.189 4.340 0.000 0.000 0.204 101 Q C 2.417 178.433 176.000 0.027 0.000 0.982 101 Q CA 1.502 57.314 55.803 0.015 0.000 0.850 101 Q CB -0.377 28.364 28.738 0.004 0.000 0.901 101 Q HN 0.691 nan 8.270 nan 0.000 0.422 102 A N 0.958 123.796 122.820 0.030 0.000 1.873 102 A HA -0.067 4.253 4.320 0.000 0.000 0.215 102 A C 2.305 179.975 177.584 0.145 0.000 1.186 102 A CA 1.457 53.531 52.037 0.062 0.000 0.616 102 A CB -0.812 18.214 19.000 0.043 0.000 0.823 102 A HN 0.394 nan 8.150 nan 0.000 0.442 103 A N -0.107 122.772 122.820 0.098 0.000 1.940 103 A HA -0.185 4.135 4.320 0.000 0.000 0.219 103 A C 2.205 179.834 177.584 0.074 0.000 1.176 103 A CA 1.655 53.743 52.037 0.086 0.000 0.631 103 A CB -0.465 18.565 19.000 0.051 0.000 0.814 103 A HN 0.545 nan 8.150 nan 0.000 0.446 104 R N -0.844 119.693 120.500 0.063 0.000 2.148 104 R HA -0.023 4.317 4.340 0.000 0.000 0.227 104 R C 1.930 178.272 176.300 0.070 0.000 1.103 104 R CA 1.289 57.419 56.100 0.051 0.000 0.983 104 R CB -0.164 30.158 30.300 0.036 0.000 0.874 104 R HN 0.464 nan 8.270 nan 0.000 0.451 105 R N -0.765 119.806 120.500 0.119 0.000 2.317 105 R HA 0.112 4.452 4.340 0.000 0.000 0.208 105 R C 0.665 177.089 176.300 0.206 0.000 0.914 105 R CA 0.576 56.782 56.100 0.177 0.000 1.060 105 R CB 0.852 31.280 30.300 0.214 0.000 1.015 105 R HN 0.374 nan 8.270 nan 0.000 0.498 106 G N -0.101 108.773 108.800 0.125 0.000 2.148 106 G HA2 -0.254 3.706 3.960 0.000 0.000 0.203 106 G HA3 -0.254 3.706 3.960 0.000 0.000 0.203 106 G C -0.465 174.335 174.900 -0.166 0.000 0.993 106 G CA -0.598 44.471 45.100 -0.052 0.000 0.661 106 G HN 0.262 nan 8.290 nan 0.000 0.518 107 Y N -0.280 120.027 120.300 0.012 0.000 2.352 107 Y HA 0.655 5.205 4.550 -0.000 0.000 0.339 107 Y C 0.686 176.599 175.900 0.021 0.000 0.992 107 Y CA -1.069 57.041 58.100 0.018 0.000 1.100 107 Y CB 1.670 40.142 38.460 0.019 0.000 1.192 107 Y HN 0.126 nan 8.280 nan 0.000 0.458 108 L N 4.085 125.400 121.223 0.155 0.000 2.349 108 L HA 0.419 4.759 4.340 0.000 0.000 0.275 108 L C -0.073 176.878 176.870 0.136 0.000 1.115 108 L CA 0.024 54.931 54.840 0.112 0.000 0.820 108 L CB 0.885 42.987 42.059 0.072 0.000 1.135 108 L HN 0.861 nan 8.230 nan 0.000 0.445 109 T N 1.479 116.095 114.554 0.104 0.000 2.906 109 T HA 0.523 4.873 4.350 0.000 0.000 0.295 109 T C -0.746 174.001 174.700 0.079 0.000 1.061 109 T CA -1.023 61.138 62.100 0.103 0.000 1.000 109 T CB 2.197 71.124 68.868 0.098 0.000 1.103 109 T HN 0.503 nan 8.240 nan 0.000 0.486 110 K N 2.007 122.461 120.400 0.089 0.000 2.413 110 K HA 0.478 4.798 4.320 0.000 0.000 0.257 110 K C -0.761 175.890 176.600 0.085 0.000 0.946 110 K CA -0.965 55.363 56.287 0.070 0.000 0.823 110 K CB 1.636 34.174 32.500 0.063 0.000 1.109 110 K HN 0.493 nan 8.250 nan 0.000 0.427 111 I N 5.306 125.908 120.570 0.053 0.000 2.322 111 I HA 0.055 4.225 4.170 0.000 0.000 0.292 111 I C 1.187 177.336 176.117 0.054 0.000 1.060 111 I CA 0.065 61.400 61.300 0.059 0.000 1.309 111 I CB 0.448 38.425 38.000 -0.038 0.000 1.415 111 I HN 0.681 nan 8.210 nan 0.000 0.492 112 L N 5.720 126.996 121.223 0.088 0.000 2.307 112 L HA 0.110 4.450 4.340 0.000 0.000 0.211 112 L C 0.746 177.664 176.870 0.080 0.000 1.099 112 L CA 0.652 55.533 54.840 0.068 0.000 0.816 112 L CB -0.015 42.084 42.059 0.067 0.000 0.952 112 L HN 0.605 nan 8.230 nan 0.000 0.455 113 H N -0.770 118.251 119.070 -0.081 0.000 3.140 113 H HA 0.279 4.835 4.556 0.000 0.000 0.336 113 H C -1.807 173.396 175.328 -0.208 0.000 1.142 113 H CA -0.470 55.450 56.048 -0.213 0.000 1.308 113 H CB 2.125 31.653 29.762 -0.390 0.000 1.970 113 H HN -0.310 nan 8.280 nan 0.000 0.521 114 V N 5.839 125.375 119.914 -0.630 0.000 2.398 114 V HA 0.256 4.376 4.120 0.000 0.000 0.286 114 V C -0.132 175.589 176.094 -0.620 0.000 1.026 114 V CA -0.515 61.583 62.300 -0.337 0.000 0.868 114 V CB 0.839 32.610 31.823 -0.088 0.000 0.982 114 V HN 0.437 nan 8.190 nan 0.000 0.443 115 F N 5.277 125.184 119.950 -0.072 0.000 2.445 115 F HA 0.407 4.934 4.527 -0.000 0.000 0.359 115 F C 0.917 176.711 175.800 -0.009 0.000 1.101 115 F CA -0.074 57.900 58.000 -0.044 0.000 1.177 115 F CB 0.368 39.413 39.000 0.074 0.000 1.110 115 F HN 0.601 nan 8.300 nan 0.000 0.522 116 H N 1.554 120.725 119.070 0.169 0.000 2.924 116 H HA 0.656 5.212 4.556 0.000 0.000 0.333 116 H C 0.301 175.704 175.328 0.125 0.000 0.979 116 H CA -0.690 55.430 56.048 0.120 0.000 1.326 116 H CB 1.349 31.143 29.762 0.053 0.000 1.600 116 H HN 0.735 nan 8.280 nan 0.000 0.520 117 G N 2.231 111.150 108.800 0.198 0.000 4.025 117 G HA2 -0.203 3.757 3.960 0.000 0.000 0.195 117 G HA3 -0.203 3.757 3.960 0.000 0.000 0.195 117 G C 0.546 175.501 174.900 0.092 0.000 1.546 117 G CA 0.158 45.340 45.100 0.136 0.000 1.007 117 G HN 0.499 nan 8.290 nan 0.000 0.388 118 L N 0.414 121.688 121.223 0.085 0.000 2.265 118 L HA 0.490 4.830 4.340 0.000 0.000 0.195 118 L C 0.680 177.552 176.870 0.002 0.000 1.083 118 L CA 1.064 55.923 54.840 0.032 0.000 0.798 118 L CB 0.014 42.078 42.059 0.008 0.000 0.989 118 L HN 0.406 nan 8.230 nan 0.000 0.472 119 L N -3.199 118.011 121.223 -0.022 0.000 2.376 119 L HA 0.639 4.979 4.340 0.000 0.000 0.258 119 L C -2.814 174.056 176.870 0.000 0.000 1.013 119 L CA -2.119 52.688 54.840 -0.054 0.000 0.822 119 L CB -0.078 41.892 42.059 -0.149 0.000 1.388 119 L HN -0.211 nan 8.230 nan 0.000 0.413 120 P HA 0.669 nan 4.420 nan 0.000 0.284 120 P C -0.099 177.228 177.300 0.045 0.000 1.253 120 P CA 0.143 63.280 63.100 0.061 0.000 0.800 120 P CB 1.647 33.359 31.700 0.021 0.000 0.961 121 G N 1.312 110.225 108.800 0.189 0.000 2.350 121 G HA2 0.407 4.367 3.960 0.000 0.000 0.282 121 G HA3 0.407 4.367 3.960 0.000 0.000 0.282 121 G C -1.790 173.396 174.900 0.477 0.000 1.314 121 G CA -0.691 44.509 45.100 0.166 0.000 0.915 121 G HN 0.571 nan 8.290 nan 0.000 0.499 122 F N -2.247 117.907 119.950 0.341 0.000 2.713 122 F HA 0.836 5.363 4.527 0.000 0.000 0.311 122 F C -1.353 174.624 175.800 0.295 0.000 1.141 122 F CA -1.492 56.665 58.000 0.262 0.000 0.939 122 F CB 1.614 40.671 39.000 0.095 0.000 1.325 122 F HN 0.678 nan 8.300 nan 0.000 0.453 123 L N 2.573 124.023 121.223 0.379 0.000 2.287 123 L HA 0.813 5.153 4.340 0.000 0.000 0.287 123 L C -1.297 175.758 176.870 0.308 0.000 1.022 123 L CA -0.735 54.280 54.840 0.290 0.000 0.814 123 L CB 1.365 43.533 42.059 0.181 0.000 1.217 123 L HN 0.747 nan 8.230 nan 0.000 0.420 124 V N 5.940 126.040 119.914 0.310 0.000 2.540 124 V HA 0.503 4.623 4.120 0.000 0.000 0.302 124 V C -0.619 175.627 176.094 0.252 0.000 1.035 124 V CA -0.758 61.728 62.300 0.311 0.000 0.873 124 V CB 1.899 33.965 31.823 0.405 0.000 0.992 124 V HN 0.854 nan 8.190 nan 0.000 0.428 125 K N 8.055 128.565 120.400 0.184 0.000 2.263 125 K HA 0.762 5.082 4.320 0.000 0.000 0.272 125 K C -0.535 176.175 176.600 0.183 0.000 1.033 125 K CA -0.467 55.909 56.287 0.149 0.000 0.884 125 K CB 0.846 33.399 32.500 0.089 0.000 1.107 125 K HN 0.856 nan 8.250 nan 0.000 0.460 126 M N 0.122 119.868 119.600 0.244 0.000 3.084 126 M HA 0.313 4.793 4.480 0.000 0.000 0.273 126 M C -1.014 175.444 176.300 0.262 0.000 1.242 126 M CA -0.962 54.475 55.300 0.228 0.000 0.819 126 M CB 1.457 34.172 32.600 0.192 0.000 1.625 126 M HN 0.295 nan 8.290 nan 0.000 0.493 127 S N -0.108 115.713 115.700 0.202 0.000 2.564 127 S HA 0.427 4.897 4.470 0.000 0.000 0.278 127 S C 1.166 175.831 174.600 0.107 0.000 1.333 127 S CA 0.392 58.701 58.200 0.182 0.000 1.048 127 S CB 0.789 64.128 63.200 0.232 0.000 0.900 127 S HN 0.899 nan 8.310 nan 0.000 0.505 128 G N 2.743 111.619 108.800 0.128 0.000 2.625 128 G HA2 -0.084 3.876 3.960 0.000 0.000 0.214 128 G HA3 -0.084 3.876 3.960 0.000 0.000 0.214 128 G C 0.747 175.562 174.900 -0.141 0.000 1.132 128 G CA 0.209 45.301 45.100 -0.013 0.000 0.782 128 G HN 0.761 nan 8.290 nan 0.000 0.538 129 D N 0.317 120.660 120.400 -0.094 0.000 2.310 129 D HA -0.007 4.633 4.640 0.000 0.000 0.212 129 D C 2.016 178.151 176.300 -0.275 0.000 0.965 129 D CA 0.443 54.356 54.000 -0.145 0.000 0.879 129 D CB 0.107 40.877 40.800 -0.050 0.000 0.921 129 D HN 0.340 nan 8.370 nan 0.000 0.510 130 L N 0.128 121.160 121.223 -0.317 0.000 2.741 130 L HA 0.213 4.553 4.340 0.000 0.000 0.237 130 L C 1.736 178.438 176.870 -0.279 0.000 1.178 130 L CA -0.098 54.544 54.840 -0.331 0.000 0.973 130 L CB 0.256 42.118 42.059 -0.327 0.000 1.255 130 L HN -0.051 nan 8.230 nan 0.000 0.498 131 L N -0.519 120.506 121.223 -0.331 0.000 2.072 131 L HA -0.109 4.231 4.340 0.000 0.000 0.205 131 L C 2.467 179.191 176.870 -0.243 0.000 1.079 131 L CA 1.132 55.747 54.840 -0.374 0.000 0.752 131 L CB -0.165 41.546 42.059 -0.580 0.000 0.906 131 L HN 0.317 nan 8.230 nan 0.000 0.436 132 E N 0.310 120.386 120.200 -0.207 0.000 2.070 132 E HA -0.299 4.051 4.350 0.000 0.000 0.197 132 E C 2.227 178.764 176.600 -0.104 0.000 1.004 132 E CA 1.651 57.969 56.400 -0.136 0.000 0.805 132 E CB -0.216 29.414 29.700 -0.117 0.000 0.744 132 E HN 0.427 nan 8.360 nan 0.000 0.451 133 L N 0.545 121.698 121.223 -0.116 0.000 1.971 133 L HA -0.234 4.106 4.340 0.000 0.000 0.215 133 L C 2.432 179.270 176.870 -0.054 0.000 1.072 133 L CA 1.910 56.699 54.840 -0.085 0.000 0.758 133 L CB -0.380 41.614 42.059 -0.110 0.000 0.889 133 L HN 0.088 nan 8.230 nan 0.000 0.433 134 A N -0.053 122.728 122.820 -0.066 0.000 1.933 134 A HA -0.183 4.137 4.320 0.000 0.000 0.218 134 A C 2.177 179.756 177.584 -0.009 0.000 1.175 134 A CA 1.754 53.780 52.037 -0.018 0.000 0.628 134 A CB -0.861 18.115 19.000 -0.041 0.000 0.814 134 A HN 0.570 nan 8.150 nan 0.000 0.444 135 L N -1.404 119.798 121.223 -0.035 0.000 2.275 135 L HA -0.111 4.229 4.340 0.000 0.000 0.215 135 L C 2.039 178.909 176.870 -0.000 0.000 1.119 135 L CA 1.270 56.105 54.840 -0.008 0.000 0.790 135 L CB -0.180 41.869 42.059 -0.016 0.000 0.919 135 L HN 0.304 nan 8.230 nan 0.000 0.443 136 K N -0.459 119.935 120.400 -0.011 0.000 2.374 136 K HA 0.198 4.518 4.320 0.000 0.000 0.196 136 K C 0.293 176.893 176.600 -0.001 0.000 1.023 136 K CA -0.198 56.084 56.287 -0.009 0.000 1.103 136 K CB 0.309 32.798 32.500 -0.019 0.000 0.848 136 K HN 0.161 nan 8.250 nan 0.000 0.528 137 L N 2.828 124.062 121.223 0.018 0.000 2.467 137 L HA 0.124 4.464 4.340 0.000 0.000 0.270 137 L C -1.890 174.992 176.870 0.019 0.000 1.205 137 L CA -1.871 52.993 54.840 0.039 0.000 0.828 137 L CB -0.028 42.090 42.059 0.099 0.000 1.101 137 L HN -0.024 nan 8.230 nan 0.000 0.479 138 P HA 0.023 nan 4.420 nan 0.000 0.271 138 P C -0.366 176.891 177.300 -0.072 0.000 1.218 138 P CA 0.225 63.231 63.100 -0.156 0.000 0.780 138 P CB 0.608 32.155 31.700 -0.255 0.000 0.901 139 H N -2.647 116.444 119.070 0.035 0.000 3.863 139 H HA -0.113 4.443 4.556 0.000 0.000 0.160 139 H C -0.011 175.326 175.328 0.016 0.000 0.870 139 H CA 0.480 56.545 56.048 0.028 0.000 1.247 139 H CB -2.106 27.681 29.762 0.042 0.000 0.921 139 H HN 0.196 nan 8.280 nan 0.000 0.421 140 V N 3.042 123.013 119.914 0.094 0.000 2.529 140 V HA -0.022 4.098 4.120 0.000 0.000 0.292 140 V C 1.556 177.672 176.094 0.036 0.000 1.028 140 V CA 1.205 63.529 62.300 0.040 0.000 1.074 140 V CB 1.543 33.383 31.823 0.028 0.000 0.958 140 V HN 0.269 nan 8.190 nan 0.000 0.481 141 D N 3.094 123.495 120.400 0.002 0.000 2.320 141 D HA 0.091 4.731 4.640 0.000 0.000 0.228 141 D C 0.060 176.489 176.300 0.215 0.000 0.978 141 D CA 1.178 55.230 54.000 0.087 0.000 0.905 141 D CB 0.414 41.257 40.800 0.073 0.000 1.051 141 D HN 0.660 nan 8.370 nan 0.000 0.471 142 Y N -1.868 118.458 120.300 0.044 0.000 2.656 142 Y HA 0.574 5.124 4.550 -0.000 0.000 0.334 142 Y C -1.359 174.591 175.900 0.084 0.000 1.179 142 Y CA -1.439 56.724 58.100 0.106 0.000 1.050 142 Y CB 0.757 39.326 38.460 0.181 0.000 1.308 142 Y HN -0.241 nan 8.280 nan 0.000 0.456 143 I N 1.787 122.529 120.570 0.286 0.000 2.509 143 I HA 0.439 4.609 4.170 0.000 0.000 0.293 143 I C -0.930 175.366 176.117 0.298 0.000 1.020 143 I CA -0.754 60.670 61.300 0.206 0.000 1.088 143 I CB 2.184 40.318 38.000 0.224 0.000 1.267 143 I HN 0.744 nan 8.210 nan 0.000 0.430 144 E N 5.594 125.922 120.200 0.212 0.000 2.199 144 E HA 0.230 4.580 4.350 0.000 0.000 0.265 144 E C -0.902 175.809 176.600 0.186 0.000 0.882 144 E CA -0.639 55.836 56.400 0.124 0.000 0.759 144 E CB 1.742 31.517 29.700 0.125 0.000 1.148 144 E HN 0.568 nan 8.360 nan 0.000 0.412 145 E N 3.298 123.577 120.200 0.132 0.000 2.392 145 E HA -0.026 4.324 4.350 0.000 0.000 0.264 145 E C -0.554 176.060 176.600 0.024 0.000 1.024 145 E CA -0.379 56.129 56.400 0.179 0.000 0.903 145 E CB 0.762 30.614 29.700 0.253 0.000 0.963 145 E HN 0.445 nan 8.360 nan 0.000 0.432 146 D N 1.332 121.698 120.400 -0.057 0.000 2.368 146 D HA 0.113 4.753 4.640 0.000 0.000 0.240 146 D C -0.980 175.312 176.300 -0.014 0.000 1.169 146 D CA 0.318 54.294 54.000 -0.040 0.000 0.906 146 D CB 0.766 41.523 40.800 -0.071 0.000 1.187 146 D HN 0.394 nan 8.370 nan 0.000 0.435 147 S N -0.090 115.604 115.700 -0.010 0.000 2.596 147 S HA 0.538 5.008 4.470 0.000 0.000 0.270 147 S C -0.796 173.767 174.600 -0.061 0.000 1.155 147 S CA -1.023 57.191 58.200 0.024 0.000 0.827 147 S CB 1.125 64.381 63.200 0.094 0.000 1.130 147 S HN 0.223 nan 8.310 nan 0.000 0.467 148 S N 0.748 116.395 115.700 -0.089 0.000 2.580 148 S HA 0.623 5.093 4.470 0.000 0.000 0.274 148 S C 0.229 174.438 174.600 -0.652 0.000 1.329 148 S CA -0.322 57.626 58.200 -0.419 0.000 1.036 148 S CB 0.782 63.677 63.200 -0.507 0.000 0.919 148 S HN 1.374 nan 8.310 nan 0.000 0.515 149 V N 0.209 119.610 119.914 -0.854 0.000 2.960 149 V HA 0.870 4.990 4.120 0.000 0.000 0.315 149 V C -1.329 174.112 176.094 -1.088 0.000 1.087 149 V CA -0.979 60.869 62.300 -0.754 0.000 0.982 149 V CB 1.280 32.896 31.823 -0.346 0.000 1.039 149 V HN 0.683 nan 8.190 nan 0.000 0.437 150 F N 0.954 120.725 119.950 -0.298 0.000 2.578 150 F HA 0.825 5.351 4.527 -0.000 0.000 0.311 150 F C 0.662 176.369 175.800 -0.154 0.000 1.094 150 F CA -0.521 57.334 58.000 -0.242 0.000 0.923 150 F CB 1.939 40.749 39.000 -0.317 0.000 1.230 150 F HN 0.925 nan 8.300 nan 0.000 0.450 151 A N 3.016 125.874 122.820 0.064 0.000 2.566 151 A HA 0.289 4.609 4.320 0.000 0.000 0.245 151 A C 0.050 177.657 177.584 0.038 0.000 1.056 151 A CA -0.046 52.009 52.037 0.029 0.000 0.757 151 A CB -0.021 18.992 19.000 0.023 0.000 0.979 151 A HN 0.634 nan 8.150 nan 0.000 0.508 152 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 55.813 55.803 0.017 0.000 1.022 152 Q CB 0.000 28.748 28.738 0.016 0.000 1.108 152 Q HN 0.000 nan 8.270 nan 0.000 0.481