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 3bbo_1_1 DATA FIRST_RESID 50 DATA SEQUENCE KKELHPEFHE DAKVYCNGEL VMTTGGTKKE YVVDVWSGNH PFYLGNRSAL DATA SEQUENCE MVDADQVEKF RKRFAGLSEI ME 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 50 K HA 0.000 nan 4.320 nan 0.000 0.000 50 K C 0.000 176.623 176.600 0.038 0.000 0.000 50 K CA 0.000 56.304 56.287 0.029 0.000 0.000 50 K CB 0.000 32.518 32.500 0.031 0.000 0.000 51 K N 2.377 122.795 120.400 0.030 0.000 2.228 51 K HA -0.088 4.232 4.320 -0.000 0.000 0.202 51 K C 1.099 177.721 176.600 0.037 0.000 1.051 51 K CA 1.672 57.979 56.287 0.034 0.000 0.960 51 K CB 0.423 32.936 32.500 0.022 0.000 0.743 51 K HN 0.644 nan 8.250 nan 0.000 0.458 52 E N 0.424 120.640 120.200 0.027 0.000 2.502 52 E HA -0.111 4.239 4.350 -0.000 0.000 0.194 52 E C 1.798 178.414 176.600 0.027 0.000 1.062 52 E CA 0.054 56.465 56.400 0.017 0.000 0.867 52 E CB -0.044 29.660 29.700 0.007 0.000 0.888 52 E HN 0.140 nan 8.360 nan 0.000 0.510 53 L N 1.345 122.598 121.223 0.050 0.000 1.961 53 L HA -0.064 4.276 4.340 -0.000 0.000 0.209 53 L C 0.994 177.918 176.870 0.090 0.000 1.075 53 L CA 1.725 56.603 54.840 0.064 0.000 0.749 53 L CB -0.441 41.665 42.059 0.078 0.000 0.890 53 L HN 0.234 nan 8.230 nan 0.000 0.433 54 H N 1.554 120.651 119.070 0.044 0.000 2.690 54 H HA 0.248 4.804 4.556 -0.000 0.000 0.289 54 H C -1.811 173.538 175.328 0.036 0.000 1.089 54 H CA -2.294 53.800 56.048 0.077 0.000 1.299 54 H CB 1.094 30.912 29.762 0.093 0.000 1.405 54 H HN 0.252 nan 8.280 nan 0.000 0.463 55 P HA -0.084 nan 4.420 nan 0.000 0.234 55 P C -0.757 176.512 177.300 -0.051 0.000 1.167 55 P CA 0.394 63.449 63.100 -0.076 0.000 0.763 55 P CB 0.310 31.834 31.700 -0.294 0.000 0.835 56 E N -1.854 118.582 120.200 0.393 0.000 5.041 56 E HA -0.186 4.164 4.350 -0.000 0.000 0.185 56 E C -0.334 176.207 176.600 -0.098 0.000 1.775 56 E CA -0.214 56.334 56.400 0.247 0.000 1.128 56 E CB -1.363 28.277 29.700 -0.100 0.000 1.025 56 E HN 0.167 nan 8.360 nan 0.000 0.332 57 F N 0.780 120.779 119.950 0.081 0.000 2.270 57 F HA 0.045 4.572 4.527 -0.000 0.000 0.295 57 F C 1.572 177.418 175.800 0.076 0.000 1.087 57 F CA 1.341 59.353 58.000 0.020 0.000 1.365 57 F CB -0.199 38.842 39.000 0.068 0.000 1.056 57 F HN 0.612 nan 8.300 nan 0.000 0.506 58 H N -0.540 118.694 119.070 0.273 0.000 2.791 58 H HA -0.209 4.347 4.556 -0.000 0.000 0.302 58 H C 1.543 176.952 175.328 0.134 0.000 1.198 58 H CA 0.281 56.417 56.048 0.146 0.000 1.145 58 H CB -1.513 28.306 29.762 0.096 0.000 1.385 58 H HN 0.580 nan 8.280 nan 0.000 0.409 59 E N 0.390 120.749 120.200 0.266 0.000 2.209 59 E HA -0.244 4.106 4.350 -0.000 0.000 0.196 59 E C 1.686 178.370 176.600 0.141 0.000 0.993 59 E CA 1.436 57.945 56.400 0.183 0.000 0.819 59 E CB 0.037 29.817 29.700 0.133 0.000 0.745 59 E HN 0.590 nan 8.360 nan 0.000 0.477 60 D N 1.452 121.912 120.400 0.100 0.000 2.104 60 D HA -0.165 4.475 4.640 -0.000 0.000 0.194 60 D C 1.946 178.310 176.300 0.106 0.000 0.994 60 D CA 1.907 55.931 54.000 0.040 0.000 0.830 60 D CB -0.068 40.715 40.800 -0.029 0.000 0.959 60 D HN 0.284 nan 8.370 nan 0.000 0.452 61 A N 0.381 123.263 122.820 0.102 0.000 2.119 61 A HA -0.081 4.239 4.320 -0.000 0.000 0.217 61 A C 2.141 179.801 177.584 0.126 0.000 1.153 61 A CA 0.737 52.837 52.037 0.104 0.000 0.692 61 A CB -0.134 18.911 19.000 0.075 0.000 0.799 61 A HN 0.203 nan 8.150 nan 0.000 0.458 62 K N -0.718 119.768 120.400 0.143 0.000 1.975 62 K HA -0.038 4.282 4.320 -0.000 0.000 0.210 62 K C 1.972 178.644 176.600 0.121 0.000 1.041 62 K CA 1.347 57.708 56.287 0.125 0.000 0.942 62 K CB -0.644 31.935 32.500 0.131 0.000 0.729 62 K HN 0.235 nan 8.250 nan 0.000 0.439 63 V N 0.474 120.486 119.914 0.163 0.000 2.379 63 V HA -0.146 3.974 4.120 -0.000 0.000 0.245 63 V C 0.212 176.386 176.094 0.133 0.000 1.044 63 V CA 1.310 63.704 62.300 0.157 0.000 1.036 63 V CB -0.158 31.807 31.823 0.236 0.000 0.664 63 V HN 0.217 nan 8.190 nan 0.000 0.453 64 Y N 0.139 120.455 120.300 0.025 0.000 2.821 64 Y HA 0.308 4.858 4.550 -0.000 0.000 0.331 64 Y C 1.472 177.383 175.900 0.018 0.000 1.251 64 Y CA -0.522 57.589 58.100 0.018 0.000 1.494 64 Y CB -0.028 38.441 38.460 0.014 0.000 1.493 64 Y HN 0.244 nan 8.280 nan 0.000 0.496 65 C N 0.240 119.592 119.300 0.087 0.000 2.467 65 C HA -0.126 4.334 4.460 -0.000 0.000 0.279 65 C C 2.631 177.652 174.990 0.053 0.000 1.347 65 C CA 0.919 59.975 59.018 0.063 0.000 1.748 65 C CB -0.807 26.953 27.740 0.033 0.000 1.977 65 C HN 0.839 nan 8.230 nan 0.000 0.501 66 N N 0.499 119.220 118.700 0.035 0.000 2.062 66 N HA 0.120 4.860 4.740 -0.000 0.000 0.191 66 N C 1.412 176.959 175.510 0.061 0.000 1.042 66 N CA 2.241 55.310 53.050 0.031 0.000 0.845 66 N CB -0.410 38.079 38.487 0.003 0.000 1.024 66 N HN 0.479 nan 8.380 nan 0.000 0.424 67 G N -0.232 108.635 108.800 0.112 0.000 2.629 67 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.313 67 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.313 67 G C -0.704 174.243 174.900 0.077 0.000 1.217 67 G CA 0.695 45.870 45.100 0.125 0.000 0.994 67 G HN 0.441 nan 8.290 nan 0.000 0.549 68 E N 1.178 121.408 120.200 0.050 0.000 2.182 68 E HA 0.431 4.781 4.350 -0.000 0.000 0.258 68 E C 1.133 177.747 176.600 0.024 0.000 0.879 68 E CA -0.848 55.572 56.400 0.034 0.000 0.754 68 E CB 1.323 31.038 29.700 0.024 0.000 1.162 68 E HN 0.300 nan 8.360 nan 0.000 0.419 69 L N 2.090 123.326 121.223 0.022 0.000 2.456 69 L HA -0.070 4.270 4.340 -0.000 0.000 0.224 69 L C 1.931 178.809 176.870 0.014 0.000 1.148 69 L CA 0.634 55.484 54.840 0.018 0.000 0.825 69 L CB -0.945 41.123 42.059 0.016 0.000 0.937 69 L HN 0.292 nan 8.230 nan 0.000 0.450 70 V N -0.411 119.511 119.914 0.013 0.000 2.343 70 V HA -0.330 3.790 4.120 -0.000 0.000 0.247 70 V C 2.560 178.659 176.094 0.008 0.000 1.051 70 V CA 1.715 64.021 62.300 0.010 0.000 1.036 70 V CB -0.418 31.411 31.823 0.009 0.000 0.654 70 V HN 0.415 nan 8.190 nan 0.000 0.451 71 M N 0.692 120.297 119.600 0.007 0.000 2.091 71 M HA -0.088 4.392 4.480 -0.000 0.000 0.259 71 M C 1.035 177.338 176.300 0.005 0.000 1.076 71 M CA 2.267 57.570 55.300 0.004 0.000 1.111 71 M CB -0.027 32.575 32.600 0.002 0.000 1.291 71 M HN 0.557 nan 8.290 nan 0.000 0.417 72 T N -0.949 113.609 114.554 0.007 0.000 2.861 72 T HA 0.414 4.764 4.350 -0.000 0.000 0.287 72 T C -0.177 174.530 174.700 0.011 0.000 1.003 72 T CA -0.597 61.508 62.100 0.008 0.000 0.977 72 T CB 1.273 70.146 68.868 0.008 0.000 0.996 72 T HN 0.457 nan 8.240 nan 0.000 0.448 73 T N 0.335 114.896 114.554 0.011 0.000 2.758 73 T HA 0.335 4.685 4.350 -0.000 0.000 0.281 73 T C 1.026 175.735 174.700 0.014 0.000 0.963 73 T CA -0.299 61.809 62.100 0.013 0.000 1.201 73 T CB -0.226 68.650 68.868 0.012 0.000 0.906 73 T HN 1.047 nan 8.240 nan 0.000 0.528 74 G N 1.669 110.478 108.800 0.015 0.000 4.178 74 G HA2 0.518 4.478 3.960 -0.000 0.000 0.287 74 G HA3 0.518 4.478 3.960 -0.000 0.000 0.287 74 G C 0.962 175.872 174.900 0.016 0.000 1.293 74 G CA -0.460 44.650 45.100 0.016 0.000 1.393 74 G HN 1.728 nan 8.290 nan 0.000 0.623 75 G N -0.064 108.747 108.800 0.018 0.000 2.207 75 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.216 75 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.216 75 G C 0.764 175.676 174.900 0.021 0.000 1.053 75 G CA 0.606 45.718 45.100 0.021 0.000 0.764 75 G HN 0.739 nan 8.290 nan 0.000 0.495 76 T N -1.204 113.361 114.554 0.019 0.000 3.037 76 T HA 0.243 4.593 4.350 -0.000 0.000 0.252 76 T C 1.929 176.640 174.700 0.018 0.000 1.073 76 T CA 1.722 63.833 62.100 0.017 0.000 1.091 76 T CB -0.026 68.851 68.868 0.015 0.000 0.935 76 T HN 0.553 nan 8.240 nan 0.000 0.488 77 K N 0.776 121.188 120.400 0.020 0.000 3.054 77 K HA 0.235 4.555 4.320 -0.000 0.000 0.348 77 K C -0.234 176.381 176.600 0.024 0.000 1.024 77 K CA 0.008 56.308 56.287 0.020 0.000 1.316 77 K CB 0.078 32.590 32.500 0.021 0.000 1.328 77 K HN -0.136 nan 8.250 nan 0.000 0.534 78 K N 2.027 122.443 120.400 0.027 0.000 2.291 78 K HA 0.076 4.396 4.320 -0.000 0.000 0.242 78 K C 0.321 176.953 176.600 0.054 0.000 1.098 78 K CA 0.129 56.434 56.287 0.030 0.000 1.036 78 K CB 0.913 33.424 32.500 0.018 0.000 1.655 78 K HN 0.425 nan 8.250 nan 0.000 0.432 79 E N 1.088 121.329 120.200 0.069 0.000 2.118 79 E HA -0.218 4.132 4.350 -0.000 0.000 0.195 79 E C -0.460 176.254 176.600 0.189 0.000 0.992 79 E CA 1.207 57.665 56.400 0.097 0.000 0.804 79 E CB 0.182 29.931 29.700 0.082 0.000 0.741 79 E HN 0.493 nan 8.360 nan 0.000 0.458 80 Y N -0.575 119.727 120.300 0.004 0.000 2.681 80 Y HA 0.348 4.898 4.550 -0.000 0.000 0.280 80 Y C -1.674 174.229 175.900 0.005 0.000 1.079 80 Y CA -0.597 57.505 58.100 0.004 0.000 1.292 80 Y CB 0.531 38.992 38.460 0.002 0.000 1.126 80 Y HN -0.102 nan 8.280 nan 0.000 0.553 81 V N 2.400 122.210 119.914 -0.174 0.000 3.167 81 V HA 0.516 4.636 4.120 -0.000 0.000 0.293 81 V C -1.149 174.868 176.094 -0.128 0.000 1.379 81 V CA -0.854 61.330 62.300 -0.194 0.000 1.019 81 V CB 2.344 34.116 31.823 -0.085 0.000 1.115 81 V HN 0.124 nan 8.190 nan 0.000 0.442 82 V N 4.582 124.424 119.914 -0.119 0.000 2.506 82 V HA 0.017 4.137 4.120 -0.000 0.000 0.296 82 V C 1.050 177.129 176.094 -0.025 0.000 1.004 82 V CA 1.288 63.549 62.300 -0.065 0.000 1.150 82 V CB 0.442 32.231 31.823 -0.057 0.000 0.911 82 V HN 1.100 nan 8.190 nan 0.000 0.476 83 D N 4.561 124.960 120.400 -0.000 0.000 1.966 83 D HA 0.016 4.656 4.640 -0.000 0.000 0.256 83 D C 0.382 176.706 176.300 0.041 0.000 0.991 83 D CA 1.476 55.489 54.000 0.021 0.000 0.928 83 D CB 0.312 41.130 40.800 0.030 0.000 1.166 83 D HN 0.546 nan 8.370 nan 0.000 0.469 84 V N -3.786 116.174 119.914 0.077 0.000 2.612 84 V HA 0.381 4.501 4.120 -0.000 0.000 0.301 84 V C 0.219 176.463 176.094 0.249 0.000 1.059 84 V CA -0.744 61.631 62.300 0.124 0.000 0.886 84 V CB 1.035 32.924 31.823 0.110 0.000 1.007 84 V HN 0.731 nan 8.190 nan 0.000 0.426 85 W N 4.271 125.565 121.300 -0.010 0.000 0.692 85 W HA -0.386 4.274 4.660 -0.000 0.000 0.217 85 W C 1.017 177.532 176.519 -0.006 0.000 0.920 85 W CA 4.044 61.385 57.345 -0.007 0.000 0.374 85 W CB -1.570 27.888 29.460 -0.004 0.000 1.907 85 W HN 2.411 nan 8.180 nan 0.000 1.212 86 S N -0.439 115.478 115.700 0.362 0.000 3.349 86 S HA 0.107 4.577 4.470 -0.000 0.000 0.437 86 S C -0.182 174.597 174.600 0.298 0.000 0.771 86 S CA 1.579 59.916 58.200 0.229 0.000 1.354 86 S CB -1.704 61.561 63.200 0.108 0.000 1.126 86 S HN 1.684 nan 8.310 nan 0.000 0.687 87 G N 2.203 111.182 108.800 0.298 0.000 4.873 87 G HA2 0.437 4.397 3.960 -0.000 0.000 0.314 87 G HA3 0.437 4.397 3.960 -0.000 0.000 0.314 87 G C -0.317 174.682 174.900 0.166 0.000 1.426 87 G CA -0.471 44.793 45.100 0.273 0.000 1.136 87 G HN 0.906 nan 8.290 nan 0.000 0.589 88 N N -0.137 118.652 118.700 0.148 0.000 2.417 88 N HA 0.322 5.062 4.740 -0.000 0.000 0.274 88 N C -1.167 174.455 175.510 0.187 0.000 0.987 88 N CA -0.698 52.432 53.050 0.134 0.000 0.912 88 N CB 1.080 39.620 38.487 0.089 0.000 1.177 88 N HN 0.228 nan 8.380 nan 0.000 0.490 89 H N 4.985 124.101 119.070 0.077 0.000 2.423 89 H HA 0.398 4.954 4.556 -0.000 0.000 0.237 89 H C -2.176 173.216 175.328 0.108 0.000 1.391 89 H CA -1.714 54.384 56.048 0.082 0.000 1.453 89 H CB 0.352 30.159 29.762 0.076 0.000 1.484 89 H HN 0.513 nan 8.280 nan 0.000 0.505 90 P HA -0.014 nan 4.420 nan 0.000 0.293 90 P C 0.698 177.995 177.300 -0.005 0.000 1.298 90 P CA -0.468 62.650 63.100 0.030 0.000 0.757 90 P CB 1.016 32.787 31.700 0.118 0.000 1.262 91 F N -1.007 118.965 119.950 0.035 0.000 2.456 91 F HA -0.014 4.513 4.527 -0.000 0.000 0.298 91 F C 1.820 177.581 175.800 -0.065 0.000 1.104 91 F CA 0.684 58.653 58.000 -0.052 0.000 1.435 91 F CB -0.548 38.412 39.000 -0.066 0.000 1.078 91 F HN 0.072 nan 8.300 nan 0.000 0.546 92 Y N 0.173 120.392 120.300 -0.134 0.000 2.544 92 Y HA 0.144 4.694 4.550 -0.000 0.000 0.286 92 Y C 0.750 176.546 175.900 -0.174 0.000 1.141 92 Y CA 0.189 58.183 58.100 -0.176 0.000 1.299 92 Y CB -0.288 38.142 38.460 -0.051 0.000 1.030 92 Y HN -0.059 nan 8.280 nan 0.000 0.543 93 L N -0.697 120.510 121.223 -0.026 0.000 2.307 93 L HA 0.597 4.937 4.340 -0.000 0.000 0.284 93 L C 1.035 177.866 176.870 -0.065 0.000 1.023 93 L CA 0.247 55.074 54.840 -0.022 0.000 0.810 93 L CB 1.212 43.299 42.059 0.047 0.000 1.231 93 L HN 0.391 nan 8.230 nan 0.000 0.423 94 G N 3.584 112.398 108.800 0.024 0.000 3.329 94 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.220 94 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.220 94 G C 0.943 175.822 174.900 -0.035 0.000 1.358 94 G CA 0.459 45.608 45.100 0.082 0.000 0.856 94 G HN 0.653 nan 8.290 nan 0.000 0.551 95 N N 0.844 119.448 118.700 -0.161 0.000 2.244 95 N HA -0.044 4.695 4.740 -0.000 0.000 0.183 95 N C 2.100 177.419 175.510 -0.319 0.000 1.016 95 N CA 1.385 54.271 53.050 -0.273 0.000 0.866 95 N CB -0.285 37.859 38.487 -0.572 0.000 0.980 95 N HN 0.689 nan 8.380 nan 0.000 0.430 96 R N 1.078 121.384 120.500 -0.323 0.000 2.070 96 R HA 0.062 4.402 4.340 -0.000 0.000 0.227 96 R C 0.335 176.559 176.300 -0.128 0.000 1.147 96 R CA 1.034 56.989 56.100 -0.243 0.000 0.924 96 R CB -0.126 30.066 30.300 -0.180 0.000 0.827 96 R HN -0.060 nan 8.270 nan 0.000 0.431 97 S N 1.427 117.080 115.700 -0.079 0.000 3.900 97 S HA 0.243 4.713 4.470 -0.000 0.000 0.248 97 S C -0.442 174.137 174.600 -0.035 0.000 1.310 97 S CA -0.156 58.019 58.200 -0.042 0.000 0.915 97 S CB 0.678 63.867 63.200 -0.019 0.000 1.588 97 S HN 0.454 nan 8.310 nan 0.000 0.472 98 A N 3.983 126.777 122.820 -0.042 0.000 2.473 98 A HA 0.175 4.495 4.320 -0.000 0.000 0.282 98 A C 0.500 178.075 177.584 -0.015 0.000 1.163 98 A CA -0.319 51.701 52.037 -0.028 0.000 0.827 98 A CB -0.121 18.861 19.000 -0.030 0.000 1.098 98 A HN 0.693 nan 8.150 nan 0.000 0.515 99 L N 4.954 126.173 121.223 -0.007 0.000 2.638 99 L HA 0.109 4.449 4.340 -0.000 0.000 0.273 99 L C 0.362 177.230 176.870 -0.003 0.000 1.147 99 L CA 0.149 54.986 54.840 -0.004 0.000 0.941 99 L CB -0.390 41.669 42.059 -0.000 0.000 1.251 99 L HN 0.861 nan 8.230 nan 0.000 0.479 100 M N 6.672 126.269 119.600 -0.004 0.000 2.252 100 M HA 0.109 4.589 4.480 -0.000 0.000 0.348 100 M C -0.308 175.991 176.300 -0.002 0.000 1.334 100 M CA 0.220 55.518 55.300 -0.003 0.000 1.071 100 M CB 0.382 32.979 32.600 -0.004 0.000 1.763 100 M HN 0.333 nan 8.290 nan 0.000 0.452 101 V N 2.910 122.824 119.914 -0.001 0.000 2.380 101 V HA 0.544 4.664 4.120 -0.000 0.000 0.268 101 V C -1.006 175.088 176.094 -0.000 0.000 1.008 101 V CA -0.699 61.600 62.300 -0.000 0.000 0.823 101 V CB 0.978 32.802 31.823 0.001 0.000 1.053 101 V HN 0.818 nan 8.190 nan 0.000 0.446 102 D N 4.056 124.456 120.400 -0.001 0.000 2.440 102 D HA 0.678 5.318 4.640 -0.000 0.000 0.252 102 D C -0.260 176.040 176.300 -0.001 0.000 1.180 102 D CA 0.087 54.086 54.000 -0.001 0.000 0.894 102 D CB 1.989 42.788 40.800 -0.001 0.000 1.111 102 D HN 0.853 nan 8.370 nan 0.000 0.544 103 A N 3.677 126.497 122.820 -0.002 0.000 2.337 103 A HA 0.688 5.008 4.320 -0.000 0.000 0.329 103 A C -0.327 177.256 177.584 -0.002 0.000 1.146 103 A CA -0.605 51.431 52.037 -0.002 0.000 0.800 103 A CB 1.288 20.287 19.000 -0.002 0.000 1.220 103 A HN 0.652 nan 8.150 nan 0.000 0.472 104 D N 0.611 121.010 120.400 -0.002 0.000 2.732 104 D HA 0.309 4.949 4.640 -0.000 0.000 0.292 104 D C -0.814 175.484 176.300 -0.003 0.000 1.135 104 D CA -0.540 53.459 54.000 -0.003 0.000 1.071 104 D CB 1.141 41.940 40.800 -0.002 0.000 1.457 104 D HN 0.490 nan 8.370 nan 0.000 0.547 105 Q N 0.883 120.680 119.800 -0.004 0.000 2.347 105 Q HA 0.460 4.800 4.340 -0.000 0.000 0.262 105 Q C -1.313 174.687 176.000 -0.000 0.000 0.980 105 Q CA -0.781 55.020 55.803 -0.004 0.000 0.867 105 Q CB 1.704 30.436 28.738 -0.009 0.000 1.242 105 Q HN 0.370 nan 8.270 nan 0.000 0.453 106 V N 4.026 123.943 119.914 0.004 0.000 2.567 106 V HA 0.217 4.337 4.120 -0.000 0.000 0.289 106 V C -0.294 175.809 176.094 0.015 0.000 1.049 106 V CA -0.328 61.978 62.300 0.009 0.000 0.969 106 V CB 1.632 33.461 31.823 0.011 0.000 0.995 106 V HN 0.936 nan 8.190 nan 0.000 0.471 107 E N 5.508 125.719 120.200 0.020 0.000 2.366 107 E HA 0.211 4.560 4.350 -0.000 0.000 0.266 107 E C -0.794 175.835 176.600 0.048 0.000 1.015 107 E CA -0.288 56.130 56.400 0.031 0.000 0.906 107 E CB 0.461 30.181 29.700 0.033 0.000 0.979 107 E HN 0.521 nan 8.360 nan 0.000 0.443 108 K N 3.388 123.823 120.400 0.058 0.000 2.350 108 K HA 0.274 4.594 4.320 -0.000 0.000 0.241 108 K C -0.855 175.831 176.600 0.144 0.000 0.994 108 K CA -0.906 55.433 56.287 0.088 0.000 0.839 108 K CB 0.936 33.469 32.500 0.054 0.000 1.244 108 K HN 0.471 nan 8.250 nan 0.000 0.443 109 F N 2.783 122.736 119.950 0.004 0.000 2.406 109 F HA 0.328 4.855 4.527 -0.000 0.000 0.358 109 F C -0.020 175.785 175.800 0.008 0.000 1.161 109 F CA -0.234 57.770 58.000 0.006 0.000 1.185 109 F CB 0.090 39.093 39.000 0.005 0.000 1.421 109 F HN 0.404 nan 8.300 nan 0.000 0.576 110 R N 4.349 124.660 120.500 -0.316 0.000 2.664 110 R HA 0.215 4.554 4.340 -0.000 0.000 0.260 110 R C -1.611 174.557 176.300 -0.220 0.000 1.062 110 R CA -0.930 54.978 56.100 -0.319 0.000 0.902 110 R CB 1.321 31.537 30.300 -0.140 0.000 1.258 110 R HN 0.504 nan 8.270 nan 0.000 0.465 111 K N 4.039 124.319 120.400 -0.199 0.000 2.250 111 K HA 0.279 4.599 4.320 -0.000 0.000 0.285 111 K C -0.994 175.583 176.600 -0.039 0.000 1.097 111 K CA -0.043 56.181 56.287 -0.104 0.000 0.913 111 K CB 0.462 32.903 32.500 -0.099 0.000 1.179 111 K HN 0.449 nan 8.250 nan 0.000 0.462 112 R N 3.520 124.019 120.500 -0.002 0.000 2.564 112 R HA 0.209 4.549 4.340 -0.000 0.000 0.284 112 R C -1.265 175.094 176.300 0.098 0.000 1.031 112 R CA -0.889 55.234 56.100 0.039 0.000 0.904 112 R CB 1.174 31.477 30.300 0.005 0.000 1.199 112 R HN 0.401 nan 8.270 nan 0.000 0.443 113 F N 2.808 122.743 119.950 -0.025 0.000 2.444 113 F HA 0.452 4.979 4.527 -0.000 0.000 0.360 113 F C -0.335 175.457 175.800 -0.013 0.000 1.106 113 F CA -0.630 57.360 58.000 -0.017 0.000 1.170 113 F CB 0.614 39.604 39.000 -0.015 0.000 1.113 113 F HN 0.586 nan 8.300 nan 0.000 0.521 114 A N 4.462 126.966 122.820 -0.527 0.000 2.317 114 A HA 0.846 5.166 4.320 -0.000 0.000 0.327 114 A C 0.008 177.171 177.584 -0.703 0.000 1.178 114 A CA 0.012 51.767 52.037 -0.471 0.000 0.817 114 A CB 0.592 19.454 19.000 -0.230 0.000 1.189 114 A HN 1.667 nan 8.150 nan 0.000 0.489 115 G N 1.087 109.590 108.800 -0.494 0.000 2.542 115 G HA2 0.345 4.305 3.960 -0.000 0.000 0.391 115 G HA3 0.345 4.305 3.960 -0.000 0.000 0.391 115 G C -0.834 173.931 174.900 -0.225 0.000 1.551 115 G CA -0.929 43.947 45.100 -0.373 0.000 0.946 115 G HN 0.776 nan 8.290 nan 0.000 0.662 116 L N 1.488 122.646 121.223 -0.109 0.000 2.476 116 L HA 0.320 4.660 4.340 -0.000 0.000 0.255 116 L C 2.382 179.252 176.870 0.001 0.000 1.218 116 L CA 0.028 54.843 54.840 -0.042 0.000 0.819 116 L CB 0.848 42.889 42.059 -0.030 0.000 1.119 116 L HN 0.901 nan 8.230 nan 0.000 0.485 117 S N -1.012 114.702 115.700 0.024 0.000 2.383 117 S HA -0.137 4.333 4.470 -0.000 0.000 0.227 117 S C 0.615 175.234 174.600 0.032 0.000 1.026 117 S CA 0.583 58.809 58.200 0.044 0.000 0.981 117 S CB -0.182 63.040 63.200 0.037 0.000 0.818 117 S HN 0.677 nan 8.310 nan 0.000 0.472 118 E N 0.406 120.616 120.200 0.016 0.000 2.166 118 E HA 0.519 4.869 4.350 -0.000 0.000 0.275 118 E C -1.085 175.518 176.600 0.005 0.000 0.941 118 E CA -0.749 55.658 56.400 0.012 0.000 0.784 118 E CB 1.196 30.901 29.700 0.008 0.000 1.115 118 E HN 0.481 nan 8.360 nan 0.000 0.399 119 I N 5.288 125.862 120.570 0.007 0.000 2.440 119 I HA 0.417 4.587 4.170 -0.000 0.000 0.294 119 I C -0.826 175.291 176.117 0.000 0.000 0.995 119 I CA -0.483 60.818 61.300 0.002 0.000 1.306 119 I CB 0.804 38.808 38.000 0.007 0.000 1.407 119 I HN 0.732 nan 8.210 nan 0.000 0.501 120 M N 5.898 125.495 119.600 -0.004 0.000 2.414 120 M HA 0.300 4.780 4.480 -0.000 0.000 0.287 120 M C -1.288 175.009 176.300 -0.005 0.000 1.181 120 M CA -0.589 54.709 55.300 -0.003 0.000 0.933 120 M CB 1.929 34.527 32.600 -0.003 0.000 1.732 120 M HN 0.644 nan 8.290 nan 0.000 0.486 121 E N 0.000 120.198 120.200 -0.004 0.000 2.725 121 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 121 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 121 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 121 E HN 0.000 nan 8.360 nan 0.000 0.440