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 3bku_1_A DATA FIRST_RESID 51 DATA SEQUENCE QGFAVLSYVY EHEKRXXXXX XXXXXXXXHD LSVATLHVHI NHDDCLEIAV DATA SEQUENCE LKGDMGDVQH FADDVIAQRG VRHGHLQCLP K 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 51 Q HA 0.000 nan 4.340 nan 0.000 0.214 51 Q C 0.000 176.003 176.000 0.005 0.000 1.003 51 Q CA 0.000 55.802 55.803 -0.002 0.000 1.022 51 Q CB 0.000 28.740 28.738 0.003 0.000 1.108 52 G N -0.781 108.029 108.800 0.017 0.000 3.302 52 G HA2 0.705 4.666 3.960 0.000 0.000 0.170 52 G HA3 0.705 4.666 3.960 0.000 0.000 0.170 52 G C -0.906 173.992 174.900 -0.002 0.000 1.119 52 G CA -0.456 44.701 45.100 0.096 0.000 0.826 52 G HN 0.100 nan 8.290 nan 0.000 0.646 53 F N -0.278 119.685 119.950 0.022 0.000 2.631 53 F HA 0.791 5.318 4.527 0.000 0.000 0.350 53 F C 0.546 176.359 175.800 0.022 0.000 1.080 53 F CA -0.138 57.877 58.000 0.025 0.000 1.026 53 F CB 2.451 41.463 39.000 0.020 0.000 1.347 53 F HN 0.665 nan 8.300 nan 0.000 0.501 54 A N -0.013 122.953 122.820 0.243 0.000 2.599 54 A HA 0.643 4.963 4.320 0.000 0.000 0.294 54 A C -2.209 175.435 177.584 0.099 0.000 1.055 54 A CA -0.633 51.479 52.037 0.124 0.000 0.683 54 A CB 1.110 20.154 19.000 0.075 0.000 1.278 54 A HN 0.416 nan 8.150 nan 0.000 0.412 55 V N 2.050 121.992 119.914 0.047 0.000 2.313 55 V HA 0.498 4.618 4.120 0.000 0.000 0.278 55 V C -0.752 175.338 176.094 -0.007 0.000 1.017 55 V CA -0.352 61.965 62.300 0.029 0.000 0.823 55 V CB 0.980 32.821 31.823 0.029 0.000 1.010 55 V HN 0.827 nan 8.190 nan 0.000 0.443 56 L N 6.495 127.722 121.223 0.005 0.000 2.280 56 L HA 0.781 5.121 4.340 0.000 0.000 0.287 56 L C 0.195 177.063 176.870 -0.003 0.000 1.023 56 L CA 0.226 55.076 54.840 0.016 0.000 0.819 56 L CB 1.545 43.623 42.059 0.032 0.000 1.212 56 L HN 0.691 nan 8.230 nan 0.000 0.420 57 S N 4.299 120.007 115.700 0.013 0.000 2.513 57 S HA 0.915 5.385 4.470 0.000 0.000 0.299 57 S C -0.952 173.657 174.600 0.015 0.000 1.087 57 S CA -0.568 57.561 58.200 -0.119 0.000 1.012 57 S CB 1.574 64.751 63.200 -0.038 0.000 1.044 57 S HN 0.716 nan 8.310 nan 0.000 0.485 58 Y N -1.611 118.722 120.300 0.056 0.000 2.713 58 Y HA 0.786 5.337 4.550 0.000 0.000 0.335 58 Y C -1.742 174.252 175.900 0.156 0.000 1.222 58 Y CA -1.531 56.632 58.100 0.104 0.000 1.061 58 Y CB 0.406 38.902 38.460 0.061 0.000 1.314 58 Y HN 0.523 nan 8.280 nan 0.000 0.453 59 V N 2.230 122.400 119.914 0.428 0.000 2.769 59 V HA 0.739 4.859 4.120 0.000 0.000 0.312 59 V C -1.258 175.121 176.094 0.476 0.000 1.061 59 V CA -0.793 61.729 62.300 0.369 0.000 0.931 59 V CB 1.640 33.672 31.823 0.350 0.000 1.010 59 V HN 0.967 nan 8.190 nan 0.000 0.433 60 Y N -0.205 120.225 120.300 0.217 0.000 2.624 60 Y HA 0.768 5.318 4.550 0.000 0.000 0.334 60 Y C -0.362 175.641 175.900 0.170 0.000 1.155 60 Y CA -1.012 57.194 58.100 0.178 0.000 1.046 60 Y CB 0.702 39.275 38.460 0.188 0.000 1.316 60 Y HN 0.662 nan 8.280 nan 0.000 0.457 61 E N 0.446 120.731 120.200 0.142 0.000 2.324 61 E HA 0.162 4.513 4.350 0.000 0.000 0.271 61 E C -0.188 176.435 176.600 0.038 0.000 1.028 61 E CA 0.152 56.578 56.400 0.044 0.000 0.890 61 E CB 0.163 29.906 29.700 0.071 0.000 1.004 61 E HN 0.911 nan 8.360 nan 0.000 0.431 62 H N 2.077 121.055 119.070 -0.154 0.000 2.353 62 H HA -0.024 4.532 4.556 0.000 0.000 0.300 62 H C 2.493 177.844 175.328 0.038 0.000 1.090 62 H CA 3.013 59.002 56.048 -0.099 0.000 1.327 62 H CB 0.068 29.775 29.762 -0.093 0.000 1.383 62 H HN 0.762 nan 8.280 nan 0.000 0.508 63 E N 0.737 120.965 120.200 0.046 0.000 2.285 63 E HA 0.059 4.409 4.350 0.000 0.000 0.194 63 E C 1.438 178.051 176.600 0.022 0.000 0.997 63 E CA 0.901 57.304 56.400 0.006 0.000 0.845 63 E CB -0.916 28.793 29.700 0.016 0.000 0.782 63 E HN 0.692 nan 8.360 nan 0.000 0.491 64 K N 1.223 121.659 120.400 0.059 0.000 2.253 64 K HA 0.500 4.821 4.320 0.000 0.000 0.273 64 K C 0.768 177.406 176.600 0.064 0.000 1.118 64 K CA 0.509 56.835 56.287 0.065 0.000 1.100 64 K CB -1.885 30.671 32.500 0.093 0.000 0.932 64 K HN 0.871 nan 8.250 nan 0.000 0.433 80 D N 1.644 122.064 120.400 0.034 0.000 2.315 80 D HA -0.196 4.445 4.640 0.000 0.000 0.198 80 D C 1.792 178.072 176.300 -0.033 0.000 1.010 80 D CA 2.138 56.128 54.000 -0.016 0.000 0.911 80 D CB -0.630 40.147 40.800 -0.039 0.000 0.897 80 D HN 0.166 nan 8.370 nan 0.000 0.455 81 L N 0.179 121.376 121.223 -0.043 0.000 2.465 81 L HA 0.158 4.499 4.340 0.000 0.000 0.224 81 L C 1.810 178.725 176.870 0.074 0.000 1.145 81 L CA 0.587 55.433 54.840 0.011 0.000 0.834 81 L CB -0.328 41.770 42.059 0.064 0.000 0.944 81 L HN 0.237 nan 8.230 nan 0.000 0.451 82 S N -1.337 114.411 115.700 0.080 0.000 2.523 82 S HA 0.320 4.791 4.470 0.000 0.000 0.275 82 S C 0.988 175.617 174.600 0.048 0.000 1.281 82 S CA -0.517 57.741 58.200 0.096 0.000 1.050 82 S CB 1.328 64.577 63.200 0.082 0.000 0.937 82 S HN -0.021 nan 8.310 nan 0.000 0.492 83 V N 3.934 123.892 119.914 0.073 0.000 2.743 83 V HA 0.603 4.723 4.120 0.000 0.000 0.237 83 V C 0.734 176.870 176.094 0.069 0.000 1.113 83 V CA 1.148 63.493 62.300 0.076 0.000 1.141 83 V CB 0.162 32.067 31.823 0.137 0.000 0.873 83 V HN 1.042 nan 8.190 nan 0.000 0.486 84 A N -1.188 121.680 122.820 0.080 0.000 2.583 84 A HA 0.674 4.994 4.320 0.000 0.000 0.292 84 A C -0.849 176.783 177.584 0.080 0.000 1.045 84 A CA -0.245 51.835 52.037 0.071 0.000 0.672 84 A CB 1.382 20.419 19.000 0.061 0.000 1.283 84 A HN 0.051 nan 8.150 nan 0.000 0.419 85 T N 1.013 115.622 114.554 0.092 0.000 2.916 85 T HA 0.577 4.927 4.350 0.000 0.000 0.298 85 T C -1.251 173.513 174.700 0.107 0.000 1.031 85 T CA -0.328 61.829 62.100 0.094 0.000 0.993 85 T CB 1.347 70.313 68.868 0.163 0.000 1.045 85 T HN 0.911 nan 8.240 nan 0.000 0.454 86 L N 3.175 124.409 121.223 0.019 0.000 2.317 86 L HA 0.625 4.965 4.340 0.000 0.000 0.281 86 L C -1.084 175.743 176.870 -0.072 0.000 1.024 86 L CA -0.265 54.583 54.840 0.013 0.000 0.810 86 L CB 0.859 42.897 42.059 -0.034 0.000 1.240 86 L HN 0.677 nan 8.230 nan 0.000 0.427 87 H N 2.873 121.903 119.070 -0.066 0.000 2.489 87 H HA 0.784 5.340 4.556 0.000 0.000 0.343 87 H C -1.177 174.013 175.328 -0.230 0.000 1.086 87 H CA -0.441 55.544 56.048 -0.105 0.000 1.198 87 H CB 1.890 31.625 29.762 -0.044 0.000 1.490 87 H HN 0.375 nan 8.280 nan 0.000 0.504 88 V N 3.689 123.479 119.914 -0.206 0.000 2.668 88 V HA 0.130 4.250 4.120 0.000 0.000 0.304 88 V C -0.685 175.233 176.094 -0.293 0.000 1.071 88 V CA -1.060 61.061 62.300 -0.299 0.000 0.894 88 V CB 1.595 33.311 31.823 -0.178 0.000 1.008 88 V HN 0.826 nan 8.190 nan 0.000 0.425 89 H N 5.533 124.535 119.070 -0.113 0.000 3.015 89 H HA 0.301 4.857 4.556 0.000 0.000 0.268 89 H C 1.178 176.455 175.328 -0.086 0.000 1.113 89 H CA -0.245 55.725 56.048 -0.131 0.000 1.479 89 H CB 0.927 30.614 29.762 -0.124 0.000 1.493 89 H HN 0.789 nan 8.280 nan 0.000 0.486 90 I N -0.077 120.500 120.570 0.012 0.000 3.251 90 I HA -0.014 4.156 4.170 0.000 0.000 0.277 90 I C 0.029 176.154 176.117 0.012 0.000 1.268 90 I CA 0.190 61.483 61.300 -0.012 0.000 1.449 90 I CB -0.019 37.952 38.000 -0.048 0.000 1.083 90 I HN 0.370 nan 8.210 nan 0.000 0.464 91 N N -1.123 117.599 118.700 0.037 0.000 3.441 91 N HA 0.009 4.749 4.740 0.000 0.000 0.313 91 N C 0.629 176.191 175.510 0.086 0.000 1.526 91 N CA -0.376 52.705 53.050 0.052 0.000 0.871 91 N CB 0.198 38.709 38.487 0.041 0.000 1.779 91 N HN 0.042 nan 8.380 nan 0.000 0.529 92 H N -1.165 117.892 119.070 -0.021 0.000 2.353 92 H HA -0.034 4.522 4.556 0.000 0.000 0.300 92 H C -0.159 175.143 175.328 -0.043 0.000 1.090 92 H CA 1.969 57.996 56.048 -0.036 0.000 1.327 92 H CB 0.247 29.996 29.762 -0.021 0.000 1.383 92 H HN 0.521 nan 8.280 nan 0.000 0.508 93 D N -0.064 120.272 120.400 -0.105 0.000 2.394 93 D HA 0.007 4.647 4.640 0.000 0.000 0.226 93 D C 0.038 176.301 176.300 -0.061 0.000 0.990 93 D CA 0.194 54.099 54.000 -0.159 0.000 0.902 93 D CB 0.326 40.994 40.800 -0.220 0.000 1.038 93 D HN 0.365 nan 8.370 nan 0.000 0.499 94 D N 0.781 121.158 120.400 -0.039 0.000 2.253 94 D HA 0.242 4.882 4.640 0.000 0.000 0.249 94 D C 0.286 176.551 176.300 -0.059 0.000 1.049 94 D CA -0.201 53.773 54.000 -0.043 0.000 0.929 94 D CB 2.253 43.054 40.800 0.001 0.000 1.176 94 D HN 0.150 nan 8.370 nan 0.000 0.437 95 C N 0.783 120.001 119.300 -0.136 0.000 2.482 95 C HA 0.689 5.149 4.460 0.000 0.000 0.317 95 C C -0.565 174.338 174.990 -0.145 0.000 1.197 95 C CA -1.151 57.790 59.018 -0.128 0.000 1.432 95 C CB 0.194 27.827 27.740 -0.177 0.000 2.062 95 C HN 0.522 nan 8.230 nan 0.000 0.471 96 L N 2.566 123.706 121.223 -0.137 0.000 2.305 96 L HA 0.646 4.986 4.340 0.000 0.000 0.281 96 L C 0.056 176.757 176.870 -0.283 0.000 1.085 96 L CA 0.520 55.261 54.840 -0.165 0.000 0.813 96 L CB 0.737 42.706 42.059 -0.150 0.000 1.157 96 L HN 0.964 nan 8.230 nan 0.000 0.436 97 E N 5.036 124.988 120.200 -0.414 0.000 2.224 97 E HA 0.500 4.850 4.350 0.000 0.000 0.265 97 E C -1.558 174.658 176.600 -0.640 0.000 0.878 97 E CA -0.531 55.478 56.400 -0.651 0.000 0.759 97 E CB 1.221 30.494 29.700 -0.712 0.000 1.164 97 E HN 0.712 nan 8.360 nan 0.000 0.414 98 I N 3.613 123.946 120.570 -0.394 0.000 2.382 98 I HA 0.440 4.610 4.170 0.000 0.000 0.285 98 I C -0.356 175.677 176.117 -0.140 0.000 1.007 98 I CA -0.656 60.498 61.300 -0.244 0.000 1.142 98 I CB 1.743 39.657 38.000 -0.143 0.000 1.289 98 I HN 0.486 nan 8.210 nan 0.000 0.453 99 A N 6.649 129.414 122.820 -0.092 0.000 2.260 99 A HA 0.688 5.008 4.320 0.000 0.000 0.314 99 A C -0.345 177.271 177.584 0.053 0.000 1.257 99 A CA -0.469 51.580 52.037 0.019 0.000 0.871 99 A CB 0.810 19.860 19.000 0.085 0.000 1.166 99 A HN 0.458 nan 8.150 nan 0.000 0.522 100 V N 4.590 124.552 119.914 0.080 0.000 2.406 100 V HA 0.311 4.431 4.120 0.000 0.000 0.272 100 V C 0.020 176.199 176.094 0.141 0.000 1.043 100 V CA -0.011 62.361 62.300 0.120 0.000 0.915 100 V CB 0.708 32.613 31.823 0.136 0.000 0.988 100 V HN 0.731 nan 8.190 nan 0.000 0.466 101 L N 5.181 126.490 121.223 0.143 0.000 2.346 101 L HA 0.695 5.035 4.340 0.000 0.000 0.274 101 L C -0.248 176.618 176.870 -0.008 0.000 1.007 101 L CA -0.664 54.236 54.840 0.100 0.000 0.818 101 L CB 1.975 44.108 42.059 0.124 0.000 1.284 101 L HN 0.575 nan 8.230 nan 0.000 0.424 102 K N 1.290 121.587 120.400 -0.172 0.000 2.422 102 K HA 0.813 5.133 4.320 0.000 0.000 0.251 102 K C -0.416 176.003 176.600 -0.302 0.000 0.933 102 K CA -0.016 55.943 56.287 -0.548 0.000 0.798 102 K CB 2.527 34.515 32.500 -0.854 0.000 1.238 102 K HN 0.793 nan 8.250 nan 0.000 0.428 103 G N 2.111 110.734 108.800 -0.296 0.000 2.292 103 G HA2 -0.073 3.887 3.960 0.000 0.000 0.194 103 G HA3 -0.073 3.887 3.960 0.000 0.000 0.194 103 G C -1.740 173.107 174.900 -0.088 0.000 1.329 103 G CA -0.432 44.577 45.100 -0.152 0.000 1.100 103 G HN 0.641 nan 8.290 nan 0.000 0.470 104 D N 1.204 121.578 120.400 -0.043 0.000 2.316 104 D HA 0.469 5.109 4.640 0.000 0.000 0.245 104 D C 2.040 178.344 176.300 0.006 0.000 1.171 104 D CA -0.496 53.494 54.000 -0.016 0.000 0.856 104 D CB 0.613 41.409 40.800 -0.007 0.000 1.090 104 D HN 0.307 nan 8.370 nan 0.000 0.476 105 M N 2.954 122.560 119.600 0.010 0.000 2.192 105 M HA -0.095 4.385 4.480 0.000 0.000 0.259 105 M C 1.869 178.191 176.300 0.037 0.000 1.071 105 M CA 1.346 56.661 55.300 0.026 0.000 1.082 105 M CB -1.286 31.329 32.600 0.024 0.000 1.373 105 M HN 0.586 nan 8.290 nan 0.000 0.408 106 G N 0.377 109.195 108.800 0.030 0.000 2.434 106 G HA2 -0.195 3.765 3.960 0.000 0.000 0.214 106 G HA3 -0.195 3.765 3.960 0.000 0.000 0.214 106 G C 1.175 176.122 174.900 0.078 0.000 1.202 106 G CA 0.761 45.883 45.100 0.036 0.000 0.788 106 G HN 0.400 nan 8.290 nan 0.000 0.539 107 D N 0.371 120.815 120.400 0.072 0.000 2.149 107 D HA -0.100 4.540 4.640 0.000 0.000 0.198 107 D C 2.745 179.133 176.300 0.146 0.000 0.990 107 D CA 0.821 54.880 54.000 0.098 0.000 0.839 107 D CB -0.273 40.549 40.800 0.035 0.000 0.948 107 D HN 0.212 nan 8.370 nan 0.000 0.460 108 V N 1.019 121.004 119.914 0.119 0.000 2.216 108 V HA -0.281 3.840 4.120 0.000 0.000 0.242 108 V C 2.572 178.760 176.094 0.157 0.000 1.042 108 V CA 1.801 64.189 62.300 0.148 0.000 0.991 108 V CB -0.748 31.126 31.823 0.085 0.000 0.633 108 V HN 0.103 nan 8.190 nan 0.000 0.449 109 Q N -0.684 119.180 119.800 0.107 0.000 2.344 109 Q HA -0.289 4.051 4.340 0.000 0.000 0.212 109 Q C 1.999 178.087 176.000 0.147 0.000 0.991 109 Q CA 2.203 58.058 55.803 0.087 0.000 0.897 109 Q CB -0.388 28.381 28.738 0.050 0.000 0.915 109 Q HN 0.819 nan 8.270 nan 0.000 0.438 110 H N -1.205 117.906 119.070 0.068 0.000 2.370 110 H HA 0.011 4.567 4.556 0.000 0.000 0.304 110 H C 1.369 176.775 175.328 0.129 0.000 1.055 110 H CA 1.261 57.353 56.048 0.074 0.000 1.373 110 H CB -0.663 29.137 29.762 0.064 0.000 1.423 110 H HN 0.426 nan 8.280 nan 0.000 0.533 111 F N 0.562 120.517 119.950 0.010 0.000 2.269 111 F HA -0.113 4.414 4.527 0.000 0.000 0.301 111 F C 2.232 178.008 175.800 -0.038 0.000 1.082 111 F CA 0.920 58.876 58.000 -0.074 0.000 1.360 111 F CB 0.027 39.004 39.000 -0.038 0.000 1.041 111 F HN 0.270 nan 8.300 nan 0.000 0.512 112 A N 0.451 123.245 122.820 -0.043 0.000 1.854 112 A HA -0.160 4.161 4.320 0.000 0.000 0.214 112 A C 1.816 179.343 177.584 -0.095 0.000 1.192 112 A CA 1.726 53.671 52.037 -0.153 0.000 0.611 112 A CB -0.974 17.995 19.000 -0.053 0.000 0.832 112 A HN 0.385 nan 8.150 nan 0.000 0.442 113 D N 0.670 121.079 120.400 0.015 0.000 2.106 113 D HA -0.169 4.471 4.640 0.000 0.000 0.191 113 D C 1.429 177.729 176.300 -0.002 0.000 0.997 113 D CA 1.674 55.696 54.000 0.037 0.000 0.834 113 D CB -0.608 40.270 40.800 0.130 0.000 0.956 113 D HN 0.400 nan 8.370 nan 0.000 0.448 114 D N 0.234 120.636 120.400 0.004 0.000 2.137 114 D HA -0.146 4.494 4.640 0.000 0.000 0.189 114 D C 2.370 178.607 176.300 -0.104 0.000 0.998 114 D CA 0.959 54.936 54.000 -0.037 0.000 0.839 114 D CB -0.753 40.028 40.800 -0.031 0.000 0.962 114 D HN 0.068 nan 8.370 nan 0.000 0.446 115 V N 1.246 121.039 119.914 -0.202 0.000 2.231 115 V HA -0.268 3.853 4.120 0.000 0.000 0.248 115 V C 2.594 178.522 176.094 -0.277 0.000 1.054 115 V CA 1.596 63.701 62.300 -0.325 0.000 1.015 115 V CB -0.620 30.846 31.823 -0.595 0.000 0.638 115 V HN 0.216 nan 8.190 nan 0.000 0.444 116 I N 0.735 121.171 120.570 -0.223 0.000 2.151 116 I HA -0.301 3.869 4.170 0.000 0.000 0.243 116 I C 2.653 178.724 176.117 -0.076 0.000 1.080 116 I CA 1.777 63.006 61.300 -0.118 0.000 1.339 116 I CB -0.756 37.215 38.000 -0.049 0.000 1.039 116 I HN 0.324 nan 8.210 nan 0.000 0.409 117 A N -0.056 122.727 122.820 -0.061 0.000 2.076 117 A HA -0.199 4.121 4.320 0.000 0.000 0.220 117 A C 1.473 179.029 177.584 -0.046 0.000 1.160 117 A CA 0.798 52.813 52.037 -0.035 0.000 0.653 117 A CB -0.567 18.424 19.000 -0.015 0.000 0.801 117 A HN 0.461 nan 8.150 nan 0.000 0.455 118 Q N -0.230 119.523 119.800 -0.078 0.000 2.469 118 Q HA 0.358 4.698 4.340 0.000 0.000 0.279 118 Q C 0.323 176.291 176.000 -0.054 0.000 1.097 118 Q CA 1.021 56.777 55.803 -0.078 0.000 0.951 118 Q CB 0.106 28.767 28.738 -0.129 0.000 1.297 118 Q HN 0.558 nan 8.270 nan 0.000 0.465 119 R N 1.294 121.770 120.500 -0.039 0.000 2.308 119 R HA 0.522 4.862 4.340 0.000 0.000 0.305 119 R C 1.152 177.447 176.300 -0.008 0.000 1.053 119 R CA 0.216 56.304 56.100 -0.020 0.000 0.957 119 R CB -0.325 29.966 30.300 -0.014 0.000 1.022 119 R HN 1.454 nan 8.270 nan 0.000 0.461 120 G N 0.208 109.013 108.800 0.008 0.000 2.176 120 G HA2 -0.214 3.746 3.960 0.000 0.000 0.253 120 G HA3 -0.214 3.746 3.960 0.000 0.000 0.253 120 G C 0.192 175.137 174.900 0.075 0.000 0.979 120 G CA 0.259 45.385 45.100 0.043 0.000 0.641 120 G HN 1.269 nan 8.290 nan 0.000 0.530 121 V N 2.502 122.434 119.914 0.030 0.000 2.267 121 V HA 0.453 4.573 4.120 0.000 0.000 0.254 121 V C 0.989 177.117 176.094 0.057 0.000 1.144 121 V CA -0.337 61.991 62.300 0.047 0.000 0.992 121 V CB 0.177 31.950 31.823 -0.083 0.000 1.199 121 V HN 0.400 nan 8.190 nan 0.000 0.493 122 R N 2.135 122.685 120.500 0.084 0.000 2.577 122 R HA 0.485 4.825 4.340 0.000 0.000 0.269 122 R C 0.968 177.299 176.300 0.051 0.000 1.084 122 R CA -0.536 55.532 56.100 -0.054 0.000 1.163 122 R CB 0.060 30.246 30.300 -0.191 0.000 1.100 122 R HN 0.678 nan 8.270 nan 0.000 0.547 123 H N -1.971 117.154 119.070 0.091 0.000 2.921 123 H HA -0.151 4.406 4.556 0.000 0.000 0.281 123 H C 0.286 175.690 175.328 0.127 0.000 1.165 123 H CA 0.815 56.915 56.048 0.087 0.000 1.151 123 H CB -1.817 27.985 29.762 0.067 0.000 1.311 123 H HN 0.827 nan 8.280 nan 0.000 0.361 124 G N 0.457 109.381 108.800 0.206 0.000 2.272 124 G HA2 0.215 4.175 3.960 0.000 0.000 0.247 124 G HA3 0.215 4.175 3.960 0.000 0.000 0.247 124 G C -0.319 174.719 174.900 0.231 0.000 1.272 124 G CA 0.329 45.559 45.100 0.216 0.000 0.921 124 G HN 0.544 nan 8.290 nan 0.000 0.495 125 H N 1.553 120.686 119.070 0.105 0.000 2.966 125 H HA 0.478 5.034 4.556 0.000 0.000 0.347 125 H C -1.439 173.922 175.328 0.056 0.000 1.048 125 H CA -0.890 55.198 56.048 0.066 0.000 1.295 125 H CB 1.613 31.407 29.762 0.053 0.000 1.744 125 H HN 0.508 nan 8.280 nan 0.000 0.513 126 L N 4.145 125.031 121.223 -0.562 0.000 2.313 126 L HA 0.464 4.804 4.340 0.000 0.000 0.283 126 L C -0.865 175.671 176.870 -0.557 0.000 1.013 126 L CA -0.212 54.391 54.840 -0.396 0.000 0.816 126 L CB 1.585 43.539 42.059 -0.174 0.000 1.236 126 L HN 0.772 nan 8.230 nan 0.000 0.419 127 Q N 5.141 124.765 119.800 -0.293 0.000 2.357 127 Q HA 0.378 4.718 4.340 0.000 0.000 0.266 127 Q C -1.528 174.452 176.000 -0.034 0.000 1.021 127 Q CA -0.614 55.112 55.803 -0.128 0.000 0.784 127 Q CB 1.199 29.938 28.738 0.002 0.000 1.243 127 Q HN 0.829 nan 8.270 nan 0.000 0.465 128 C N 4.531 123.822 119.300 -0.014 0.000 2.452 128 C HA 0.462 4.922 4.460 0.000 0.000 0.379 128 C C 0.200 175.218 174.990 0.047 0.000 1.275 128 C CA -0.416 58.617 59.018 0.024 0.000 2.056 128 C CB -0.190 27.561 27.740 0.019 0.000 2.506 128 C HN 0.774 nan 8.230 nan 0.000 0.560 129 L N 5.840 127.110 121.223 0.077 0.000 2.529 129 L HA 0.283 4.623 4.340 0.000 0.000 0.246 129 L C -2.036 174.903 176.870 0.114 0.000 1.394 129 L CA -1.121 53.771 54.840 0.087 0.000 0.906 129 L CB 0.640 42.754 42.059 0.092 0.000 1.170 129 L HN 0.505 nan 8.230 nan 0.000 0.501 130 P HA 0.107 nan 4.420 nan 0.000 0.267 130 P C 0.167 177.522 177.300 0.090 0.000 1.200 130 P CA 0.006 63.154 63.100 0.079 0.000 0.772 130 P CB 0.704 32.434 31.700 0.050 0.000 0.855 131 K N 0.000 120.458 120.400 0.097 0.000 0.000 131 K HA 0.000 4.320 4.320 0.000 0.000 0.000 131 K CA 0.000 56.346 56.287 0.099 0.000 0.000 131 K CB 0.000 32.557 32.500 0.095 0.000 0.000 131 K HN 0.000 nan 8.250 nan 0.000 0.000