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 3o39_1_A DATA FIRST_RESID 29 DATA SEQUENCE FKDLNLTDAQ KQQIREIXKG QRDQXKRPPL EERRAXHDII ASDTFDKAKA DATA SEQUENCE EAQIAKXEEQ RKANXLAHXE TQNKIYNILT PEQKKQFNAN FEKRLT 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 29 F HA 0.000 nan 4.527 nan 0.000 0.279 29 F C 0.000 175.748 175.800 -0.086 0.000 0.967 29 F CA 0.000 57.986 58.000 -0.023 0.000 1.383 29 F CB 0.000 38.984 39.000 -0.027 0.000 1.145 30 K N 3.305 123.539 120.400 -0.278 0.000 2.530 30 K HA 0.358 4.681 4.320 0.005 0.000 0.328 30 K C -2.384 174.093 176.600 -0.206 0.000 1.266 30 K CA -0.817 55.350 56.287 -0.200 0.000 1.084 30 K CB 0.817 33.293 32.500 -0.041 0.000 1.379 30 K HN 0.216 nan 8.250 nan 0.000 0.491 31 D N 4.428 124.691 120.400 -0.228 0.000 2.517 31 D HA 0.169 4.812 4.640 0.005 0.000 0.301 31 D C -0.053 176.196 176.300 -0.085 0.000 1.202 31 D CA -0.539 53.352 54.000 -0.182 0.000 0.910 31 D CB 0.719 41.366 40.800 -0.256 0.000 1.021 31 D HN 0.330 nan 8.370 nan 0.000 0.499 32 L N 0.964 122.163 121.223 -0.041 0.000 3.154 32 L HA 0.285 4.628 4.340 0.005 0.000 0.266 32 L C 0.054 176.922 176.870 -0.004 0.000 1.300 32 L CA -0.604 54.234 54.840 -0.003 0.000 1.028 32 L CB -1.288 40.796 42.059 0.042 0.000 1.412 32 L HN 0.166 nan 8.230 nan 0.000 0.564 33 N N 0.793 119.482 118.700 -0.017 0.000 2.642 33 N HA -0.204 4.539 4.740 0.005 0.000 0.269 33 N C 0.797 176.301 175.510 -0.009 0.000 1.073 33 N CA 0.299 53.341 53.050 -0.014 0.000 0.748 33 N CB -0.403 38.079 38.487 -0.009 0.000 0.894 33 N HN 0.117 nan 8.380 nan 0.000 0.548 34 L N -0.221 120.996 121.223 -0.010 0.000 2.164 34 L HA 0.193 4.536 4.340 0.005 0.000 0.173 34 L C 1.231 178.097 176.870 -0.007 0.000 0.835 34 L CA 1.346 56.183 54.840 -0.005 0.000 1.866 34 L CB -0.660 41.396 42.059 -0.005 0.000 1.765 34 L HN 0.537 nan 8.230 nan 0.000 0.580 35 T N -1.455 113.096 114.554 -0.006 0.000 3.033 35 T HA 0.096 4.449 4.350 0.005 0.000 0.362 35 T C 0.087 174.784 174.700 -0.005 0.000 1.723 35 T CA -0.651 61.445 62.100 -0.007 0.000 1.110 35 T CB 0.903 69.766 68.868 -0.008 0.000 1.515 35 T HN 0.379 nan 8.240 nan 0.000 0.484 36 D N 1.161 121.558 120.400 -0.005 0.000 2.178 36 D HA -0.027 4.616 4.640 0.005 0.000 0.201 36 D C 2.047 178.346 176.300 -0.002 0.000 0.980 36 D CA 1.547 55.545 54.000 -0.003 0.000 0.842 36 D CB -0.062 40.736 40.800 -0.004 0.000 0.948 36 D HN 0.594 nan 8.370 nan 0.000 0.472 37 A N 0.847 123.665 122.820 -0.004 0.000 1.835 37 A HA -0.240 4.083 4.320 0.005 0.000 0.215 37 A C 2.156 179.739 177.584 -0.002 0.000 1.199 37 A CA 1.642 53.677 52.037 -0.003 0.000 0.615 37 A CB -0.773 18.224 19.000 -0.006 0.000 0.838 37 A HN 0.199 nan 8.150 nan 0.000 0.444 38 Q N -0.208 119.590 119.800 -0.003 0.000 2.030 38 Q HA -0.212 4.132 4.340 0.005 0.000 0.204 38 Q C 2.106 178.109 176.000 0.005 0.000 0.986 38 Q CA 1.856 57.658 55.803 -0.000 0.000 0.843 38 Q CB -0.300 28.436 28.738 -0.003 0.000 0.904 38 Q HN 0.604 nan 8.270 nan 0.000 0.420 39 K N 0.382 120.784 120.400 0.004 0.000 2.107 39 K HA -0.313 4.010 4.320 0.005 0.000 0.211 39 K C 2.191 178.796 176.600 0.009 0.000 1.049 39 K CA 1.905 58.196 56.287 0.006 0.000 0.927 39 K CB -0.153 32.348 32.500 0.001 0.000 0.714 39 K HN 0.156 nan 8.250 nan 0.000 0.452 40 Q N 0.692 120.496 119.800 0.006 0.000 2.096 40 Q HA -0.150 4.193 4.340 0.005 0.000 0.197 40 Q C 2.341 178.347 176.000 0.010 0.000 0.964 40 Q CA 2.149 57.956 55.803 0.007 0.000 0.838 40 Q CB -0.330 28.411 28.738 0.005 0.000 0.906 40 Q HN 0.319 nan 8.270 nan 0.000 0.444 41 Q N 1.070 120.875 119.800 0.008 0.000 2.096 41 Q HA -0.110 4.233 4.340 0.005 0.000 0.204 41 Q C 1.954 177.963 176.000 0.015 0.000 0.982 41 Q CA 1.993 57.801 55.803 0.009 0.000 0.850 41 Q CB -1.369 27.372 28.738 0.005 0.000 0.901 41 Q HN 0.848 nan 8.270 nan 0.000 0.422 42 I N -2.443 118.139 120.570 0.019 0.000 3.444 42 I HA 0.072 4.245 4.170 0.005 0.000 0.287 42 I C 2.290 178.425 176.117 0.031 0.000 1.302 42 I CA 1.314 62.632 61.300 0.029 0.000 1.368 42 I CB 0.010 38.033 38.000 0.038 0.000 1.048 42 I HN 0.318 nan 8.210 nan 0.000 0.487 43 R N 1.361 121.875 120.500 0.024 0.000 2.128 43 R HA 0.027 4.371 4.340 0.005 0.000 0.211 43 R C 2.328 178.641 176.300 0.022 0.000 1.067 43 R CA 1.270 57.385 56.100 0.024 0.000 1.010 43 R CB -0.268 30.043 30.300 0.018 0.000 0.922 43 R HN 0.472 nan 8.270 nan 0.000 0.457 44 E N 1.264 121.475 120.200 0.018 0.000 2.110 44 E HA -0.053 4.300 4.350 0.005 0.000 0.193 44 E C 1.069 177.681 176.600 0.020 0.000 0.988 44 E CA 1.253 57.663 56.400 0.017 0.000 0.804 44 E CB -0.578 29.129 29.700 0.013 0.000 0.745 44 E HN 0.401 nan 8.360 nan 0.000 0.458 48 G N 1.244 110.058 108.800 0.025 0.000 2.708 48 G HA2 0.057 4.020 3.960 0.005 0.000 0.210 48 G HA3 0.057 4.020 3.960 0.005 0.000 0.210 48 G C 1.287 176.205 174.900 0.030 0.000 1.141 48 G CA 1.560 46.675 45.100 0.024 0.000 0.788 48 G HN 0.637 nan 8.290 nan 0.000 0.531 49 Q N -0.154 119.669 119.800 0.038 0.000 2.226 49 Q HA 0.138 4.481 4.340 0.005 0.000 0.199 49 Q C 2.591 178.618 176.000 0.045 0.000 0.945 49 Q CA 1.317 57.151 55.803 0.051 0.000 0.861 49 Q CB -0.290 28.490 28.738 0.070 0.000 0.953 49 Q HN 0.283 nan 8.270 nan 0.000 0.490 50 R N 0.329 120.851 120.500 0.038 0.000 2.357 50 R HA 0.031 4.374 4.340 0.005 0.000 0.202 50 R C 1.393 177.707 176.300 0.024 0.000 1.047 50 R CA 1.894 58.012 56.100 0.030 0.000 1.034 50 R CB -1.750 28.565 30.300 0.026 0.000 0.875 50 R HN 0.750 nan 8.270 nan 0.000 0.473 51 D N -0.997 119.418 120.400 0.024 0.000 2.455 51 D HA 0.143 4.786 4.640 0.005 0.000 0.228 51 D C 1.158 177.470 176.300 0.020 0.000 1.070 51 D CA 0.142 54.154 54.000 0.019 0.000 0.881 51 D CB 0.130 40.940 40.800 0.017 0.000 1.087 51 D HN 0.665 nan 8.370 nan 0.000 0.498 55 R N 1.140 121.644 120.500 0.006 0.000 2.726 55 R HA 0.635 4.979 4.340 0.005 0.000 0.272 55 R C -2.116 174.186 176.300 0.003 0.000 1.097 55 R CA -0.990 55.111 56.100 0.003 0.000 1.198 55 R CB -0.169 30.132 30.300 0.001 0.000 1.114 55 R HN 0.344 nan 8.270 nan 0.000 0.550 56 P HA 0.296 nan 4.420 nan 0.000 0.285 56 P C -2.547 174.755 177.300 0.003 0.000 1.259 56 P CA -1.792 61.310 63.100 0.004 0.000 0.794 56 P CB 0.418 32.121 31.700 0.005 0.000 0.940 57 P HA 0.101 nan 4.420 nan 0.000 0.271 57 P C 0.840 178.141 177.300 0.001 0.000 1.216 57 P CA -0.349 62.753 63.100 0.002 0.000 0.771 57 P CB 0.382 32.084 31.700 0.003 0.000 0.864 58 L N 1.831 123.053 121.223 -0.002 0.000 2.151 58 L HA -0.287 4.056 4.340 0.005 0.000 0.219 58 L C 2.271 179.141 176.870 -0.000 0.000 1.083 58 L CA 1.932 56.769 54.840 -0.005 0.000 0.782 58 L CB -1.169 40.884 42.059 -0.009 0.000 0.891 58 L HN 0.436 nan 8.230 nan 0.000 0.439 59 E N -0.291 119.911 120.200 0.003 0.000 2.048 59 E HA -0.230 4.123 4.350 0.005 0.000 0.202 59 E C 2.116 178.723 176.600 0.012 0.000 1.021 59 E CA 1.477 57.881 56.400 0.006 0.000 0.825 59 E CB -0.339 29.364 29.700 0.005 0.000 0.756 59 E HN 0.532 nan 8.360 nan 0.000 0.454 60 E N 0.758 120.964 120.200 0.011 0.000 2.058 60 E HA -0.164 4.189 4.350 0.005 0.000 0.194 60 E C 2.084 178.700 176.600 0.026 0.000 0.997 60 E CA 0.803 57.212 56.400 0.016 0.000 0.801 60 E CB -0.426 29.282 29.700 0.013 0.000 0.746 60 E HN 0.252 nan 8.360 nan 0.000 0.450 61 R N 0.764 121.276 120.500 0.022 0.000 2.115 61 R HA -0.133 4.210 4.340 0.005 0.000 0.239 61 R C 2.421 178.754 176.300 0.054 0.000 1.133 61 R CA 1.374 57.492 56.100 0.029 0.000 0.935 61 R CB -0.763 29.538 30.300 0.002 0.000 0.853 61 R HN 0.237 nan 8.270 nan 0.000 0.433 62 R N 0.739 121.260 120.500 0.035 0.000 2.096 62 R HA -0.066 4.277 4.340 0.005 0.000 0.240 62 R C 1.523 177.877 176.300 0.091 0.000 1.139 62 R CA 1.185 57.320 56.100 0.059 0.000 0.952 62 R CB -0.529 29.789 30.300 0.030 0.000 0.854 62 R HN 0.223 nan 8.270 nan 0.000 0.436 66 D N 2.104 122.532 120.400 0.046 0.000 2.158 66 D HA -0.105 4.538 4.640 0.005 0.000 0.197 66 D C 2.105 178.373 176.300 -0.054 0.000 0.995 66 D CA 1.601 55.590 54.000 -0.019 0.000 0.846 66 D CB 0.009 40.828 40.800 0.032 0.000 0.941 66 D HN 0.472 nan 8.370 nan 0.000 0.456 67 I N 0.356 120.903 120.570 -0.039 0.000 2.315 67 I HA -0.197 3.976 4.170 0.005 0.000 0.248 67 I C 2.370 178.482 176.117 -0.008 0.000 1.117 67 I CA 0.616 61.878 61.300 -0.063 0.000 1.404 67 I CB -0.080 37.868 38.000 -0.086 0.000 1.071 67 I HN -0.065 nan 8.210 nan 0.000 0.419 68 I N 0.760 121.334 120.570 0.007 0.000 2.353 68 I HA -0.126 4.047 4.170 0.005 0.000 0.248 68 I C 1.615 177.703 176.117 -0.048 0.000 1.119 68 I CA 0.522 61.843 61.300 0.035 0.000 1.417 68 I CB -0.111 37.885 38.000 -0.008 0.000 1.078 68 I HN 0.088 nan 8.210 nan 0.000 0.421 69 A N 0.517 123.236 122.820 -0.169 0.000 3.015 69 A HA 0.515 4.838 4.320 0.005 0.000 0.293 69 A C 0.130 177.664 177.584 -0.083 0.000 1.572 69 A CA 0.108 52.038 52.037 -0.180 0.000 1.274 69 A CB -0.204 18.579 19.000 -0.363 0.000 1.156 69 A HN 0.202 nan 8.150 nan 0.000 0.562 70 S N 0.202 115.883 115.700 -0.032 0.000 2.550 70 S HA 0.374 4.847 4.470 0.005 0.000 0.270 70 S C -0.073 174.532 174.600 0.009 0.000 1.145 70 S CA -0.453 57.740 58.200 -0.012 0.000 0.852 70 S CB 1.256 64.449 63.200 -0.012 0.000 1.119 70 S HN 0.345 nan 8.310 nan 0.000 0.465 71 D N 1.334 121.738 120.400 0.007 0.000 2.221 71 D HA 0.102 4.745 4.640 0.005 0.000 0.204 71 D C 0.691 177.008 176.300 0.028 0.000 0.982 71 D CA 1.634 55.642 54.000 0.012 0.000 0.857 71 D CB 0.241 41.046 40.800 0.007 0.000 0.934 71 D HN 0.530 nan 8.370 nan 0.000 0.475 72 T N -1.913 112.664 114.554 0.039 0.000 2.853 72 T HA 0.334 4.688 4.350 0.005 0.000 0.311 72 T C -1.875 172.892 174.700 0.111 0.000 1.307 72 T CA -0.813 61.329 62.100 0.069 0.000 1.019 72 T CB 0.576 69.470 68.868 0.043 0.000 1.264 72 T HN -0.169 nan 8.240 nan 0.000 0.497 73 F N 3.595 123.535 119.950 -0.017 0.000 2.335 73 F HA 0.383 4.912 4.527 0.003 0.000 0.365 73 F C 0.338 176.130 175.800 -0.013 0.000 1.122 73 F CA -1.080 56.910 58.000 -0.017 0.000 1.151 73 F CB 0.454 39.445 39.000 -0.016 0.000 1.282 73 F HN 0.448 nan 8.300 nan 0.000 0.513 74 D N 6.198 126.349 120.400 -0.415 0.000 2.416 74 D HA -0.001 4.642 4.640 0.005 0.000 0.240 74 D C 1.164 177.114 176.300 -0.584 0.000 1.250 74 D CA 0.265 54.044 54.000 -0.367 0.000 0.967 74 D CB 0.696 41.351 40.800 -0.242 0.000 1.059 74 D HN 0.663 nan 8.370 nan 0.000 0.512 75 K N 2.763 122.924 120.400 -0.398 0.000 2.002 75 K HA -0.187 4.137 4.320 0.005 0.000 0.209 75 K C 1.751 178.252 176.600 -0.165 0.000 1.048 75 K CA 1.150 57.283 56.287 -0.256 0.000 0.930 75 K CB -0.001 32.547 32.500 0.081 0.000 0.714 75 K HN 0.392 nan 8.250 nan 0.000 0.438 76 A N 1.943 124.700 122.820 -0.105 0.000 1.958 76 A HA -0.245 4.078 4.320 0.005 0.000 0.221 76 A C 1.968 179.492 177.584 -0.099 0.000 1.178 76 A CA 1.975 53.967 52.037 -0.074 0.000 0.642 76 A CB -0.432 18.535 19.000 -0.055 0.000 0.816 76 A HN 0.347 nan 8.150 nan 0.000 0.453 77 K N -0.721 119.586 120.400 -0.155 0.000 2.031 77 K HA 0.010 4.333 4.320 0.005 0.000 0.205 77 K C 2.448 178.965 176.600 -0.138 0.000 1.049 77 K CA 0.981 57.185 56.287 -0.138 0.000 0.939 77 K CB -0.447 31.961 32.500 -0.153 0.000 0.717 77 K HN 0.444 nan 8.250 nan 0.000 0.438 78 A N 2.177 124.862 122.820 -0.225 0.000 1.859 78 A HA -0.265 4.058 4.320 0.005 0.000 0.217 78 A C 2.046 179.606 177.584 -0.040 0.000 1.198 78 A CA 2.004 53.955 52.037 -0.144 0.000 0.629 78 A CB -0.702 18.172 19.000 -0.210 0.000 0.830 78 A HN 0.352 nan 8.150 nan 0.000 0.446 79 E N -0.504 119.678 120.200 -0.030 0.000 2.118 79 E HA -0.104 4.249 4.350 0.005 0.000 0.195 79 E C 2.272 178.866 176.600 -0.009 0.000 0.992 79 E CA 1.082 57.482 56.400 0.001 0.000 0.804 79 E CB -0.309 29.395 29.700 0.008 0.000 0.741 79 E HN 0.639 nan 8.360 nan 0.000 0.458 80 A N 0.892 123.697 122.820 -0.026 0.000 1.902 80 A HA -0.277 4.047 4.320 0.005 0.000 0.217 80 A C 2.158 179.734 177.584 -0.014 0.000 1.181 80 A CA 1.750 53.775 52.037 -0.020 0.000 0.623 80 A CB -0.488 18.495 19.000 -0.029 0.000 0.818 80 A HN 0.163 nan 8.150 nan 0.000 0.443 81 Q N 0.137 119.926 119.800 -0.018 0.000 2.124 81 Q HA -0.060 4.283 4.340 0.005 0.000 0.202 81 Q C 1.656 177.659 176.000 0.005 0.000 0.977 81 Q CA 1.854 57.653 55.803 -0.008 0.000 0.850 81 Q CB -0.470 28.262 28.738 -0.010 0.000 0.901 81 Q HN 0.697 nan 8.270 nan 0.000 0.429 82 I N -0.040 120.536 120.570 0.010 0.000 2.546 82 I HA -0.148 4.025 4.170 0.005 0.000 0.255 82 I C 2.060 178.185 176.117 0.013 0.000 1.163 82 I CA 0.755 62.066 61.300 0.018 0.000 1.457 82 I CB -0.365 37.652 38.000 0.028 0.000 1.092 82 I HN 0.265 nan 8.210 nan 0.000 0.434 83 A N 0.925 123.750 122.820 0.009 0.000 1.930 83 A HA -0.119 4.204 4.320 0.005 0.000 0.215 83 A C 1.616 179.204 177.584 0.006 0.000 1.176 83 A CA 0.594 52.635 52.037 0.007 0.000 0.632 83 A CB -0.236 18.766 19.000 0.004 0.000 0.819 83 A HN 0.342 nan 8.150 nan 0.000 0.445 87 E N 1.245 121.451 120.200 0.009 0.000 2.130 87 E HA -0.289 4.064 4.350 0.005 0.000 0.196 87 E C 1.676 178.282 176.600 0.010 0.000 0.998 87 E CA 1.979 58.385 56.400 0.009 0.000 0.806 87 E CB -0.626 29.078 29.700 0.008 0.000 0.738 87 E HN 0.164 nan 8.360 nan 0.000 0.459 88 Q N -0.346 119.460 119.800 0.010 0.000 1.965 88 Q HA -0.048 4.295 4.340 0.005 0.000 0.200 88 Q C 2.610 178.617 176.000 0.012 0.000 0.981 88 Q CA 3.129 58.938 55.803 0.010 0.000 0.834 88 Q CB -0.740 28.003 28.738 0.009 0.000 0.900 88 Q HN 0.592 nan 8.270 nan 0.000 0.426 89 R N 1.108 121.615 120.500 0.011 0.000 2.140 89 R HA -0.243 4.100 4.340 0.005 0.000 0.250 89 R C 2.230 178.540 176.300 0.016 0.000 1.150 89 R CA 2.296 58.403 56.100 0.011 0.000 0.966 89 R CB -1.374 28.933 30.300 0.011 0.000 0.869 89 R HN 0.464 nan 8.270 nan 0.000 0.445 90 K N -0.421 119.989 120.400 0.017 0.000 2.032 90 K HA -0.034 4.290 4.320 0.005 0.000 0.209 90 K C 2.636 179.250 176.600 0.023 0.000 1.048 90 K CA 1.481 57.779 56.287 0.019 0.000 0.927 90 K CB -0.296 32.214 32.500 0.016 0.000 0.712 90 K HN 0.502 nan 8.250 nan 0.000 0.441 91 A N 1.401 124.233 122.820 0.020 0.000 1.969 91 A HA -0.091 4.232 4.320 0.005 0.000 0.218 91 A C 0.999 178.602 177.584 0.031 0.000 1.169 91 A CA 0.935 52.985 52.037 0.023 0.000 0.635 91 A CB -0.333 18.678 19.000 0.018 0.000 0.810 91 A HN 0.212 nan 8.150 nan 0.000 0.445 95 A N -0.116 122.743 122.820 0.066 0.000 1.940 95 A HA -0.157 4.166 4.320 0.005 0.000 0.219 95 A C 1.448 179.094 177.584 0.104 0.000 1.176 95 A CA 1.579 53.657 52.037 0.068 0.000 0.631 95 A CB -1.124 17.915 19.000 0.065 0.000 0.814 95 A HN 0.652 nan 8.150 nan 0.000 0.446 99 T N 1.823 116.368 114.554 -0.015 0.000 2.620 99 T HA -0.291 4.062 4.350 0.005 0.000 0.267 99 T C 1.710 176.395 174.700 -0.025 0.000 1.044 99 T CA 2.213 64.310 62.100 -0.005 0.000 1.161 99 T CB -0.315 68.569 68.868 0.027 0.000 0.862 99 T HN 0.166 nan 8.240 nan 0.000 0.438 100 Q N 0.289 120.033 119.800 -0.093 0.000 2.135 100 Q HA -0.153 4.190 4.340 0.005 0.000 0.204 100 Q C 2.308 178.286 176.000 -0.037 0.000 0.981 100 Q CA 1.536 57.296 55.803 -0.071 0.000 0.856 100 Q CB -0.256 28.381 28.738 -0.168 0.000 0.902 100 Q HN 0.531 nan 8.270 nan 0.000 0.425 101 N N 0.618 119.278 118.700 -0.066 0.000 2.244 101 N HA -0.128 4.615 4.740 0.005 0.000 0.183 101 N C 1.478 176.999 175.510 0.017 0.000 1.016 101 N CA 0.952 53.967 53.050 -0.057 0.000 0.866 101 N CB 0.198 38.635 38.487 -0.084 0.000 0.980 101 N HN 0.045 nan 8.380 nan 0.000 0.430 102 K N -0.072 120.334 120.400 0.010 0.000 2.103 102 K HA 0.015 4.338 4.320 0.005 0.000 0.204 102 K C 1.818 178.435 176.600 0.029 0.000 1.052 102 K CA 0.843 57.141 56.287 0.019 0.000 0.945 102 K CB -0.030 32.478 32.500 0.012 0.000 0.722 102 K HN 0.277 nan 8.250 nan 0.000 0.443 103 I N 0.004 120.597 120.570 0.039 0.000 2.179 103 I HA -0.315 3.858 4.170 0.005 0.000 0.242 103 I C 2.253 178.390 176.117 0.033 0.000 1.088 103 I CA 1.216 62.544 61.300 0.046 0.000 1.357 103 I CB -0.382 37.667 38.000 0.081 0.000 1.051 103 I HN 0.135 nan 8.210 nan 0.000 0.409 104 Y N 2.340 122.569 120.300 -0.118 0.000 2.102 104 Y HA -0.303 4.253 4.550 0.010 0.000 0.280 104 Y C 1.941 177.753 175.900 -0.147 0.000 1.178 104 Y CA 1.789 59.755 58.100 -0.224 0.000 1.146 104 Y CB -0.336 37.927 38.460 -0.330 0.000 0.968 104 Y HN 0.223 nan 8.280 nan 0.000 0.504 105 N N 0.351 119.071 118.700 0.033 0.000 2.416 105 N HA -0.004 4.740 4.740 0.005 0.000 0.215 105 N C 0.524 175.997 175.510 -0.062 0.000 1.208 105 N CA 0.446 53.480 53.050 -0.027 0.000 0.834 105 N CB 0.285 38.796 38.487 0.041 0.000 1.072 105 N HN 0.376 nan 8.380 nan 0.000 0.472 106 I N -0.113 120.407 120.570 -0.085 0.000 4.323 106 I HA 0.139 4.312 4.170 0.005 0.000 0.328 106 I C 0.261 176.322 176.117 -0.093 0.000 1.310 106 I CA -0.114 61.147 61.300 -0.064 0.000 1.186 106 I CB 0.247 38.230 38.000 -0.028 0.000 1.130 106 I HN -0.072 nan 8.210 nan 0.000 0.411 107 L N 0.701 121.824 121.223 -0.167 0.000 2.464 107 L HA 0.203 4.546 4.340 0.005 0.000 0.264 107 L C 1.165 177.935 176.870 -0.168 0.000 1.199 107 L CA 0.305 55.037 54.840 -0.180 0.000 0.818 107 L CB 0.099 41.967 42.059 -0.317 0.000 1.102 107 L HN 0.298 nan 8.230 nan 0.000 0.473 108 T N -1.019 113.466 114.554 -0.115 0.000 2.881 108 T HA 0.375 4.729 4.350 0.005 0.000 0.278 108 T C -1.946 172.690 174.700 -0.108 0.000 0.982 108 T CA -1.672 60.372 62.100 -0.094 0.000 0.989 108 T CB 1.120 69.956 68.868 -0.054 0.000 1.058 108 T HN 0.411 nan 8.240 nan 0.000 0.529 109 P HA -0.094 nan 4.420 nan 0.000 0.216 109 P C 1.058 178.338 177.300 -0.034 0.000 1.150 109 P CA 1.228 64.290 63.100 -0.062 0.000 0.837 109 P CB -0.045 31.634 31.700 -0.036 0.000 0.786 110 E N -0.651 119.536 120.200 -0.021 0.000 2.208 110 E HA -0.138 4.215 4.350 0.005 0.000 0.193 110 E C 2.034 178.640 176.600 0.011 0.000 0.988 110 E CA 0.765 57.166 56.400 0.000 0.000 0.828 110 E CB -0.672 29.029 29.700 0.001 0.000 0.763 110 E HN 0.378 nan 8.360 nan 0.000 0.478 111 Q N 0.940 120.735 119.800 -0.008 0.000 2.096 111 Q HA -0.007 4.336 4.340 0.005 0.000 0.197 111 Q C 1.890 177.916 176.000 0.044 0.000 0.964 111 Q CA 0.883 56.696 55.803 0.017 0.000 0.838 111 Q CB 0.039 28.771 28.738 -0.010 0.000 0.906 111 Q HN 0.185 nan 8.270 nan 0.000 0.444 112 K N 0.953 121.312 120.400 -0.069 0.000 2.147 112 K HA -0.166 4.157 4.320 0.005 0.000 0.205 112 K C 2.032 178.694 176.600 0.103 0.000 1.049 112 K CA 0.920 57.145 56.287 -0.103 0.000 0.936 112 K CB -0.075 32.257 32.500 -0.280 0.000 0.722 112 K HN 0.062 nan 8.250 nan 0.000 0.446 113 K N 1.620 122.063 120.400 0.071 0.000 2.002 113 K HA -0.238 4.085 4.320 0.005 0.000 0.209 113 K C 2.257 178.938 176.600 0.135 0.000 1.048 113 K CA 1.594 57.938 56.287 0.094 0.000 0.930 113 K CB 0.029 32.563 32.500 0.057 0.000 0.714 113 K HN 0.062 nan 8.250 nan 0.000 0.438 114 Q N -0.410 119.465 119.800 0.125 0.000 2.124 114 Q HA -0.174 4.169 4.340 0.005 0.000 0.202 114 Q C 1.895 178.007 176.000 0.186 0.000 0.977 114 Q CA 1.671 57.549 55.803 0.124 0.000 0.850 114 Q CB -0.195 28.593 28.738 0.085 0.000 0.901 114 Q HN 0.315 nan 8.270 nan 0.000 0.429 115 F N 1.224 121.227 119.950 0.088 0.000 2.026 115 F HA -0.283 4.246 4.527 0.004 0.000 0.296 115 F C 1.840 177.746 175.800 0.175 0.000 1.133 115 F CA 1.865 59.948 58.000 0.139 0.000 1.188 115 F CB -0.499 38.589 39.000 0.148 0.000 0.968 115 F HN 0.165 nan 8.300 nan 0.000 0.476 116 N N 0.835 119.878 118.700 0.571 0.000 2.061 116 N HA -0.217 4.526 4.740 0.005 0.000 0.193 116 N C 2.014 177.701 175.510 0.295 0.000 1.030 116 N CA 1.676 54.952 53.050 0.378 0.000 0.856 116 N CB -1.120 37.506 38.487 0.230 0.000 1.023 116 N HN 0.427 nan 8.380 nan 0.000 0.424 117 A N 0.913 123.866 122.820 0.220 0.000 1.892 117 A HA -0.288 4.035 4.320 0.005 0.000 0.218 117 A C 2.343 180.022 177.584 0.159 0.000 1.188 117 A CA 2.647 54.783 52.037 0.165 0.000 0.631 117 A CB -1.654 17.418 19.000 0.120 0.000 0.822 117 A HN 0.589 nan 8.150 nan 0.000 0.447 118 N N -0.986 117.804 118.700 0.151 0.000 2.120 118 N HA -0.198 4.545 4.740 0.005 0.000 0.188 118 N C 1.880 177.459 175.510 0.115 0.000 1.024 118 N CA 1.739 54.858 53.050 0.115 0.000 0.852 118 N CB -0.760 37.787 38.487 0.100 0.000 1.003 118 N HN 0.674 nan 8.380 nan 0.000 0.424 119 F N 1.325 121.284 119.950 0.016 0.000 2.075 119 F HA -0.106 4.423 4.527 0.004 0.000 0.297 119 F C 2.277 178.084 175.800 0.012 0.000 1.113 119 F CA 1.776 59.781 58.000 0.008 0.000 1.218 119 F CB 0.099 39.145 39.000 0.076 0.000 0.984 119 F HN 0.185 nan 8.300 nan 0.000 0.472 120 E N 0.907 121.334 120.200 0.377 0.000 2.209 120 E HA -0.219 4.134 4.350 0.005 0.000 0.196 120 E C 2.281 178.888 176.600 0.011 0.000 0.993 120 E CA 1.609 58.135 56.400 0.211 0.000 0.819 120 E CB -0.695 29.143 29.700 0.229 0.000 0.745 120 E HN 0.650 nan 8.360 nan 0.000 0.477 121 K N 1.036 121.438 120.400 0.004 0.000 2.137 121 K HA 0.080 4.403 4.320 0.005 0.000 0.202 121 K C 2.265 178.801 176.600 -0.107 0.000 1.052 121 K CA 1.276 57.545 56.287 -0.031 0.000 0.961 121 K CB -1.243 31.260 32.500 0.006 0.000 0.741 121 K HN 0.230 nan 8.250 nan 0.000 0.452 122 R N 0.964 121.357 120.500 -0.178 0.000 2.346 122 R HA 0.325 4.669 4.340 0.005 0.000 0.199 122 R C 0.938 177.041 176.300 -0.328 0.000 1.015 122 R CA 0.763 56.706 56.100 -0.262 0.000 1.058 122 R CB -1.024 29.078 30.300 -0.332 0.000 0.921 122 R HN 0.455 nan 8.270 nan 0.000 0.475 123 L N 2.564 123.598 121.223 -0.316 0.000 2.352 123 L HA 0.367 4.710 4.340 0.005 0.000 0.272 123 L C -0.459 176.323 176.870 -0.147 0.000 1.109 123 L CA -0.152 54.529 54.840 -0.265 0.000 0.952 123 L CB 0.083 41.981 42.059 -0.269 0.000 1.314 123 L HN 0.501 nan 8.230 nan 0.000 0.427 124 T N 0.000 114.477 114.554 -0.128 0.000 3.816 124 T HA 0.000 4.353 4.350 0.005 0.000 0.228 124 T CA 0.000 62.049 62.100 -0.085 0.000 1.349 124 T CB 0.000 68.824 68.868 -0.073 0.000 0.612 124 T HN 0.000 nan 8.240 nan 0.000 0.658