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 3kuc_1_B DATA FIRST_RESID 56 DATA SEQUENCE NTIRVFLPNK QRTVVRVRNG MSLHDCLMKK LKVRGLQPEC CAVFRLLHEH DATA SEQUENCE KGKKARLDWN TDAASLIGEE LQVDFL 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 56 N HA 0.000 nan 4.740 nan 0.000 0.000 56 N C 0.000 175.509 175.510 -0.002 0.000 0.000 56 N CA 0.000 53.051 53.050 0.001 0.000 0.000 56 N CB 0.000 38.488 38.487 0.002 0.000 0.000 57 T N -2.037 112.516 114.554 -0.002 0.000 2.916 57 T HA 0.845 5.196 4.350 0.001 0.000 0.292 57 T C -0.276 174.420 174.700 -0.006 0.000 1.064 57 T CA -0.652 61.443 62.100 -0.008 0.000 1.011 57 T CB 2.031 70.891 68.868 -0.014 0.000 1.152 57 T HN 0.073 nan 8.240 nan 0.000 0.510 58 I N 0.654 121.215 120.570 -0.015 0.000 2.533 58 I HA 0.485 4.655 4.170 0.001 0.000 0.290 58 I C -0.124 175.965 176.117 -0.048 0.000 1.056 58 I CA -0.978 60.312 61.300 -0.015 0.000 1.057 58 I CB 2.454 40.450 38.000 -0.008 0.000 1.240 58 I HN 0.613 nan 8.210 nan 0.000 0.423 59 R N 5.191 125.651 120.500 -0.066 0.000 2.349 59 R HA 0.739 5.079 4.340 0.001 0.000 0.299 59 R C -1.614 174.555 176.300 -0.219 0.000 1.027 59 R CA -0.361 55.633 56.100 -0.177 0.000 0.958 59 R CB 1.395 31.570 30.300 -0.209 0.000 1.047 59 R HN 0.459 nan 8.270 nan 0.000 0.468 60 V N 5.601 125.327 119.914 -0.312 0.000 2.525 60 V HA 0.373 4.493 4.120 0.001 0.000 0.299 60 V C -0.839 175.053 176.094 -0.336 0.000 1.034 60 V CA -0.745 61.436 62.300 -0.198 0.000 0.863 60 V CB 1.369 33.158 31.823 -0.058 0.000 0.999 60 V HN 0.615 nan 8.190 nan 0.000 0.423 61 F N 4.779 124.748 119.950 0.031 0.000 2.375 61 F HA 0.690 5.219 4.527 0.003 0.000 0.333 61 F C 0.293 176.105 175.800 0.019 0.000 1.104 61 F CA -0.326 57.688 58.000 0.024 0.000 1.149 61 F CB 0.951 39.963 39.000 0.020 0.000 1.190 61 F HN 0.201 nan 8.300 nan 0.000 0.533 62 L N 2.311 123.634 121.223 0.166 0.000 2.327 62 L HA 0.552 4.892 4.340 0.001 0.000 0.258 62 L C -2.460 174.445 176.870 0.059 0.000 1.024 62 L CA -2.368 52.516 54.840 0.073 0.000 0.825 62 L CB 2.227 44.309 42.059 0.039 0.000 1.386 62 L HN 0.324 nan 8.230 nan 0.000 0.417 63 P HA 0.026 nan 4.420 nan 0.000 0.269 63 P C -0.286 177.076 177.300 0.102 0.000 1.217 63 P CA 0.209 63.326 63.100 0.028 0.000 0.783 63 P CB 0.240 31.892 31.700 -0.080 0.000 0.898 64 N N 1.224 120.006 118.700 0.136 0.000 2.740 64 N HA -0.227 4.513 4.740 0.001 0.000 0.248 64 N C -0.822 174.741 175.510 0.089 0.000 1.062 64 N CA 1.118 54.237 53.050 0.115 0.000 0.704 64 N CB -1.664 36.896 38.487 0.122 0.000 0.968 64 N HN 0.520 nan 8.380 nan 0.000 0.547 65 K N -1.613 118.840 120.400 0.089 0.000 3.148 65 K HA -0.291 4.030 4.320 0.001 0.000 0.267 65 K C -0.316 176.344 176.600 0.099 0.000 0.996 65 K CA 1.148 57.490 56.287 0.092 0.000 0.737 65 K CB -1.130 31.412 32.500 0.070 0.000 1.308 65 K HN 0.662 nan 8.250 nan 0.000 0.470 66 Q N 0.188 120.048 119.800 0.101 0.000 2.306 66 Q HA 0.593 4.934 4.340 0.001 0.000 0.269 66 Q C -0.114 175.932 176.000 0.077 0.000 1.053 66 Q CA -1.073 54.776 55.803 0.076 0.000 0.879 66 Q CB 1.991 30.762 28.738 0.056 0.000 1.344 66 Q HN 0.421 nan 8.270 nan 0.000 0.464 67 R N -1.084 119.425 120.500 0.016 0.000 2.710 67 R HA 0.737 5.077 4.340 0.001 0.000 0.270 67 R C -1.453 174.786 176.300 -0.101 0.000 1.021 67 R CA -0.700 55.347 56.100 -0.088 0.000 0.889 67 R CB 1.951 32.146 30.300 -0.176 0.000 1.243 67 R HN 0.556 nan 8.270 nan 0.000 0.464 68 T N 0.271 114.731 114.554 -0.156 0.000 2.843 68 T HA 0.555 4.905 4.350 0.001 0.000 0.302 68 T C -1.619 172.995 174.700 -0.143 0.000 1.232 68 T CA -0.567 61.466 62.100 -0.112 0.000 1.009 68 T CB 1.966 70.797 68.868 -0.063 0.000 1.254 68 T HN 0.368 nan 8.240 nan 0.000 0.504 69 V N 3.458 123.313 119.914 -0.098 0.000 2.540 69 V HA 0.730 4.850 4.120 0.001 0.000 0.302 69 V C -0.050 176.012 176.094 -0.053 0.000 1.035 69 V CA -0.670 61.579 62.300 -0.085 0.000 0.873 69 V CB 1.551 33.330 31.823 -0.074 0.000 0.992 69 V HN 0.852 nan 8.190 nan 0.000 0.428 70 V N 2.755 122.644 119.914 -0.043 0.000 2.715 70 V HA 0.741 4.861 4.120 0.001 0.000 0.310 70 V C -0.192 175.889 176.094 -0.021 0.000 1.054 70 V CA -1.137 61.146 62.300 -0.028 0.000 0.928 70 V CB 1.778 33.589 31.823 -0.021 0.000 1.007 70 V HN 0.945 nan 8.190 nan 0.000 0.437 71 R N 2.194 122.684 120.500 -0.017 0.000 2.459 71 R HA 0.810 5.150 4.340 0.001 0.000 0.281 71 R C -1.137 175.159 176.300 -0.008 0.000 1.050 71 R CA -0.681 55.412 56.100 -0.012 0.000 1.055 71 R CB 1.392 31.685 30.300 -0.011 0.000 1.045 71 R HN 0.526 nan 8.270 nan 0.000 0.495 72 V N 2.819 122.731 119.914 -0.004 0.000 2.487 72 V HA 0.368 4.488 4.120 0.001 0.000 0.298 72 V C -0.236 175.858 176.094 0.000 0.000 1.028 72 V CA -0.962 61.338 62.300 0.000 0.000 0.860 72 V CB 1.565 33.390 31.823 0.003 0.000 0.991 72 V HN 0.688 nan 8.190 nan 0.000 0.427 73 R N 3.055 123.556 120.500 0.001 0.000 2.407 73 R HA 0.328 4.668 4.340 0.001 0.000 0.303 73 R C 0.396 176.699 176.300 0.005 0.000 0.981 73 R CA -0.435 55.666 56.100 0.002 0.000 0.905 73 R CB 0.770 31.070 30.300 0.001 0.000 1.099 73 R HN 0.795 nan 8.270 nan 0.000 0.459 74 N N 1.488 120.191 118.700 0.005 0.000 2.294 74 N HA -0.108 4.632 4.740 0.001 0.000 0.263 74 N C 0.509 176.025 175.510 0.009 0.000 1.281 74 N CA 1.504 54.558 53.050 0.007 0.000 0.846 74 N CB 0.411 38.901 38.487 0.006 0.000 1.061 74 N HN 0.829 nan 8.380 nan 0.000 0.478 75 G N 3.232 112.039 108.800 0.011 0.000 2.339 75 G HA2 -0.237 3.724 3.960 0.001 0.000 0.209 75 G HA3 -0.237 3.724 3.960 0.001 0.000 0.209 75 G C 0.294 175.206 174.900 0.020 0.000 1.015 75 G CA -0.232 44.877 45.100 0.014 0.000 0.635 75 G HN 0.560 nan 8.290 nan 0.000 0.499 76 M N 2.527 122.139 119.600 0.019 0.000 2.245 76 M HA 0.422 4.903 4.480 0.001 0.000 0.344 76 M C 1.394 177.718 176.300 0.040 0.000 1.170 76 M CA 0.574 55.890 55.300 0.026 0.000 1.135 76 M CB 0.982 33.592 32.600 0.018 0.000 1.574 76 M HN 0.610 nan 8.290 nan 0.000 0.452 77 S N 2.184 117.921 115.700 0.062 0.000 2.655 77 S HA 0.198 4.669 4.470 0.001 0.000 0.265 77 S C 0.701 175.365 174.600 0.107 0.000 1.240 77 S CA -0.905 57.348 58.200 0.088 0.000 0.986 77 S CB 0.871 64.149 63.200 0.130 0.000 0.985 77 S HN 0.743 nan 8.310 nan 0.000 0.562 78 L N 0.948 122.250 121.223 0.131 0.000 2.042 78 L HA -0.144 4.197 4.340 0.001 0.000 0.210 78 L C 2.506 179.539 176.870 0.273 0.000 1.076 78 L CA 2.369 57.303 54.840 0.157 0.000 0.749 78 L CB -1.368 40.756 42.059 0.107 0.000 0.893 78 L HN 1.025 nan 8.230 nan 0.000 0.432 79 H N -0.871 118.370 119.070 0.286 0.000 2.353 79 H HA -0.148 4.409 4.556 0.002 0.000 0.300 79 H C 1.524 176.904 175.328 0.086 0.000 1.090 79 H CA 1.782 57.975 56.048 0.242 0.000 1.327 79 H CB 0.113 29.962 29.762 0.146 0.000 1.383 79 H HN 0.422 nan 8.280 nan 0.000 0.508 80 D N 0.337 120.725 120.400 -0.020 0.000 2.117 80 D HA -0.134 4.506 4.640 0.001 0.000 0.197 80 D C 2.475 178.717 176.300 -0.097 0.000 0.987 80 D CA 1.197 55.140 54.000 -0.094 0.000 0.829 80 D CB -0.673 40.130 40.800 0.004 0.000 0.961 80 D HN 0.385 nan 8.370 nan 0.000 0.460 81 C N 0.322 119.604 119.300 -0.030 0.000 2.435 81 C HA -0.002 4.458 4.460 0.001 0.000 0.279 81 C C 2.715 177.685 174.990 -0.033 0.000 1.321 81 C CA 0.208 59.214 59.018 -0.020 0.000 1.752 81 C CB -0.877 26.869 27.740 0.010 0.000 1.959 81 C HN 0.330 nan 8.230 nan 0.000 0.500 82 L N -0.412 120.791 121.223 -0.032 0.000 2.554 82 L HA 0.086 4.427 4.340 0.001 0.000 0.225 82 L C 2.349 179.154 176.870 -0.109 0.000 1.104 82 L CA 0.166 54.995 54.840 -0.018 0.000 0.866 82 L CB -0.420 41.715 42.059 0.126 0.000 1.047 82 L HN 0.365 nan 8.230 nan 0.000 0.468 83 M N 0.411 119.861 119.600 -0.250 0.000 2.088 83 M HA -0.322 4.159 4.480 0.001 0.000 0.256 83 M C 2.131 178.342 176.300 -0.148 0.000 1.071 83 M CA 2.099 57.212 55.300 -0.311 0.000 1.097 83 M CB -0.030 32.342 32.600 -0.380 0.000 1.315 83 M HN 0.037 nan 8.290 nan 0.000 0.406 84 K N -0.336 120.000 120.400 -0.106 0.000 2.097 84 K HA -0.126 4.194 4.320 0.001 0.000 0.205 84 K C 1.945 178.517 176.600 -0.046 0.000 1.050 84 K CA 1.173 57.422 56.287 -0.064 0.000 0.938 84 K CB -0.139 32.332 32.500 -0.049 0.000 0.718 84 K HN 0.314 nan 8.250 nan 0.000 0.442 85 K N 1.033 121.407 120.400 -0.043 0.000 2.148 85 K HA -0.044 4.276 4.320 0.001 0.000 0.204 85 K C 2.136 178.725 176.600 -0.018 0.000 1.050 85 K CA 0.969 57.241 56.287 -0.025 0.000 0.942 85 K CB -0.265 32.223 32.500 -0.019 0.000 0.724 85 K HN 0.185 nan 8.250 nan 0.000 0.446 86 L N 0.879 122.083 121.223 -0.032 0.000 2.072 86 L HA -0.087 4.253 4.340 0.001 0.000 0.205 86 L C 2.699 179.557 176.870 -0.020 0.000 1.079 86 L CA 1.101 55.925 54.840 -0.027 0.000 0.752 86 L CB -0.402 41.615 42.059 -0.069 0.000 0.906 86 L HN 0.165 nan 8.230 nan 0.000 0.436 87 K N 0.662 121.042 120.400 -0.033 0.000 2.026 87 K HA -0.162 4.158 4.320 0.001 0.000 0.208 87 K C 1.953 178.550 176.600 -0.006 0.000 1.048 87 K CA 1.843 58.118 56.287 -0.020 0.000 0.929 87 K CB -0.054 32.429 32.500 -0.029 0.000 0.713 87 K HN 0.289 nan 8.250 nan 0.000 0.439 88 V N -1.227 118.683 119.914 -0.007 0.000 3.078 88 V HA -0.060 4.060 4.120 0.001 0.000 0.265 88 V C 1.294 177.396 176.094 0.013 0.000 1.122 88 V CA 1.216 63.516 62.300 0.001 0.000 1.141 88 V CB -0.631 31.190 31.823 -0.003 0.000 0.735 88 V HN 0.224 nan 8.190 nan 0.000 0.498 89 R N 0.456 120.968 120.500 0.019 0.000 2.509 89 R HA 0.412 4.752 4.340 0.001 0.000 0.300 89 R C 1.487 177.822 176.300 0.058 0.000 0.985 89 R CA 0.399 56.522 56.100 0.038 0.000 1.092 89 R CB 0.589 30.912 30.300 0.039 0.000 1.237 89 R HN 0.638 nan 8.270 nan 0.000 0.546 90 G N 1.780 110.607 108.800 0.045 0.000 2.225 90 G HA2 -0.284 3.676 3.960 0.001 0.000 0.267 90 G HA3 -0.284 3.676 3.960 0.001 0.000 0.267 90 G C -0.015 174.939 174.900 0.091 0.000 1.024 90 G CA 0.129 45.264 45.100 0.058 0.000 0.784 90 G HN 0.216 nan 8.290 nan 0.000 0.507 91 L N 0.186 121.454 121.223 0.074 0.000 2.261 91 L HA 0.400 4.741 4.340 0.001 0.000 0.289 91 L C 0.636 177.521 176.870 0.026 0.000 1.059 91 L CA -0.483 54.410 54.840 0.089 0.000 0.816 91 L CB 1.182 43.261 42.059 0.032 0.000 1.191 91 L HN 0.188 nan 8.230 nan 0.000 0.431 92 Q N 5.177 125.010 119.800 0.055 0.000 2.296 92 Q HA 0.195 4.536 4.340 0.001 0.000 0.257 92 Q C -1.528 174.410 176.000 -0.104 0.000 0.942 92 Q CA -1.724 54.062 55.803 -0.028 0.000 0.939 92 Q CB 1.495 30.237 28.738 0.007 0.000 1.198 92 Q HN 0.341 nan 8.270 nan 0.000 0.429 93 P HA -0.221 nan 4.420 nan 0.000 0.222 93 P C 0.869 177.969 177.300 -0.333 0.000 1.147 93 P CA 1.056 63.766 63.100 -0.650 0.000 0.790 93 P CB 0.249 31.019 31.700 -1.550 0.000 0.780 94 E N -0.328 119.746 120.200 -0.210 0.000 2.409 94 E HA -0.122 4.229 4.350 0.001 0.000 0.198 94 E C 0.706 177.336 176.600 0.050 0.000 1.024 94 E CA 0.917 57.279 56.400 -0.063 0.000 0.861 94 E CB -1.262 28.397 29.700 -0.068 0.000 0.788 94 E HN 0.223 nan 8.360 nan 0.000 0.521 95 C N 0.815 120.169 119.300 0.090 0.000 2.855 95 C HA 0.412 4.872 4.460 0.001 0.000 0.279 95 C C 0.496 175.651 174.990 0.274 0.000 1.270 95 C CA -0.678 58.447 59.018 0.179 0.000 1.702 95 C CB -0.981 26.883 27.740 0.206 0.000 1.949 95 C HN 0.362 nan 8.230 nan 0.000 0.618 96 C N 1.207 120.662 119.300 0.259 0.000 2.634 96 C HA 0.824 5.284 4.460 0.001 0.000 0.313 96 C C 0.472 175.683 174.990 0.368 0.000 1.198 96 C CA -0.659 58.532 59.018 0.288 0.000 1.605 96 C CB 0.727 28.631 27.740 0.274 0.000 2.196 96 C HN 0.587 nan 8.230 nan 0.000 0.486 97 A N 1.566 124.504 122.820 0.198 0.000 2.312 97 A HA 0.790 5.110 4.320 0.001 0.000 0.328 97 A C -0.673 176.765 177.584 -0.244 0.000 1.158 97 A CA -0.385 51.595 52.037 -0.096 0.000 0.821 97 A CB 0.982 19.842 19.000 -0.233 0.000 1.170 97 A HN 1.022 nan 8.150 nan 0.000 0.490 98 V N 2.358 121.831 119.914 -0.735 0.000 2.604 98 V HA 0.843 4.963 4.120 0.001 0.000 0.305 98 V C -1.625 174.037 176.094 -0.720 0.000 1.043 98 V CA -0.643 61.265 62.300 -0.653 0.000 0.888 98 V CB 1.241 32.406 31.823 -1.097 0.000 0.995 98 V HN 0.717 nan 8.190 nan 0.000 0.429 99 F N 5.103 124.929 119.950 -0.206 0.000 2.565 99 F HA 0.666 5.193 4.527 -0.000 0.000 0.313 99 F C 0.232 175.965 175.800 -0.112 0.000 1.091 99 F CA -0.873 57.042 58.000 -0.141 0.000 0.915 99 F CB 1.868 40.812 39.000 -0.094 0.000 1.208 99 F HN 0.540 nan 8.300 nan 0.000 0.453 100 R N 2.255 122.801 120.500 0.077 0.000 2.349 100 R HA 0.679 5.020 4.340 0.001 0.000 0.299 100 R C -1.371 174.931 176.300 0.003 0.000 1.027 100 R CA -0.667 55.446 56.100 0.022 0.000 0.958 100 R CB 0.811 31.096 30.300 -0.026 0.000 1.047 100 R HN 0.660 nan 8.270 nan 0.000 0.468 101 L N 4.115 125.302 121.223 -0.059 0.000 2.313 101 L HA 0.239 4.580 4.340 0.001 0.000 0.282 101 L C 0.025 176.674 176.870 -0.369 0.000 1.092 101 L CA -0.499 54.242 54.840 -0.166 0.000 0.831 101 L CB 0.717 42.700 42.059 -0.127 0.000 1.159 101 L HN 0.495 nan 8.230 nan 0.000 0.442 102 L N 4.867 125.966 121.223 -0.206 0.000 2.328 102 L HA 0.175 4.515 4.340 0.001 0.000 0.280 102 L C 1.145 177.978 176.870 -0.063 0.000 1.111 102 L CA -0.497 54.276 54.840 -0.112 0.000 0.909 102 L CB 0.146 42.227 42.059 0.036 0.000 1.277 102 L HN 0.648 nan 8.230 nan 0.000 0.433 103 H N 0.890 119.994 119.070 0.057 0.000 2.457 103 H HA -0.077 4.478 4.556 -0.001 0.000 0.294 103 H C 1.435 176.759 175.328 -0.007 0.000 1.064 103 H CA 0.922 56.982 56.048 0.021 0.000 1.330 103 H CB 0.407 30.180 29.762 0.017 0.000 1.395 103 H HN 0.531 nan 8.280 nan 0.000 0.541 104 E N 0.554 120.795 120.200 0.069 0.000 2.106 104 E HA -0.091 4.260 4.350 0.001 0.000 0.192 104 E C 0.656 177.095 176.600 -0.269 0.000 0.984 104 E CA 0.683 57.013 56.400 -0.116 0.000 0.806 104 E CB -0.107 29.466 29.700 -0.212 0.000 0.750 104 E HN 0.649 nan 8.360 nan 0.000 0.458 105 H N 0.782 119.857 119.070 0.010 0.000 2.540 105 H HA 0.202 4.758 4.556 -0.000 0.000 0.264 105 H C 0.179 175.505 175.328 -0.004 0.000 1.427 105 H CA -0.260 55.787 56.048 -0.002 0.000 1.103 105 H CB 0.237 29.992 29.762 -0.012 0.000 1.572 105 H HN -0.065 nan 8.280 nan 0.000 0.511 106 K N 0.421 120.849 120.400 0.047 0.000 2.960 106 K HA -0.272 4.048 4.320 0.001 0.000 0.259 106 K C 1.135 177.759 176.600 0.039 0.000 1.025 106 K CA 0.902 57.209 56.287 0.035 0.000 0.756 106 K CB -1.477 31.035 32.500 0.020 0.000 1.221 106 K HN 0.901 nan 8.250 nan 0.000 0.483 107 G N -0.602 108.234 108.800 0.059 0.000 2.176 107 G HA2 -0.421 3.539 3.960 0.001 0.000 0.253 107 G HA3 -0.421 3.539 3.960 0.001 0.000 0.253 107 G C 0.067 174.953 174.900 -0.023 0.000 0.979 107 G CA 0.458 45.573 45.100 0.025 0.000 0.641 107 G HN 0.597 nan 8.290 nan 0.000 0.530 108 K N 0.995 121.396 120.400 0.002 0.000 2.578 108 K HA 0.021 4.341 4.320 0.001 0.000 0.279 108 K C 0.187 176.757 176.600 -0.050 0.000 0.983 108 K CA 0.656 56.927 56.287 -0.026 0.000 1.078 108 K CB 0.197 32.697 32.500 0.001 0.000 0.852 108 K HN 0.294 nan 8.250 nan 0.000 0.490 109 K N 2.273 122.623 120.400 -0.082 0.000 2.227 109 K HA 0.302 4.622 4.320 0.001 0.000 0.280 109 K C -0.798 175.869 176.600 0.111 0.000 1.041 109 K CA -0.556 55.696 56.287 -0.058 0.000 0.905 109 K CB 1.717 33.993 32.500 -0.374 0.000 1.068 109 K HN 0.637 nan 8.250 nan 0.000 0.470 110 A N 3.961 126.881 122.820 0.167 0.000 2.287 110 A HA 0.297 4.618 4.320 0.001 0.000 0.317 110 A C -0.243 177.421 177.584 0.133 0.000 1.220 110 A CA -0.713 51.400 52.037 0.126 0.000 0.835 110 A CB 0.587 19.594 19.000 0.012 0.000 1.180 110 A HN 0.813 nan 8.150 nan 0.000 0.500 111 R N 2.428 122.957 120.500 0.049 0.000 2.491 111 R HA 0.463 4.803 4.340 0.001 0.000 0.283 111 R C -1.059 175.053 176.300 -0.314 0.000 1.072 111 R CA 0.085 55.961 56.100 -0.375 0.000 1.048 111 R CB 0.232 30.247 30.300 -0.476 0.000 0.983 111 R HN 0.716 nan 8.270 nan 0.000 0.450 112 L N 2.927 123.890 121.223 -0.433 0.000 2.333 112 L HA 0.348 4.688 4.340 0.001 0.000 0.269 112 L C -0.401 176.239 176.870 -0.383 0.000 1.010 112 L CA -1.131 53.509 54.840 -0.334 0.000 0.818 112 L CB 1.956 43.825 42.059 -0.315 0.000 1.306 112 L HN 0.589 nan 8.230 nan 0.000 0.430 113 D N 0.718 120.977 120.400 -0.237 0.000 2.389 113 D HA -0.010 4.630 4.640 0.001 0.000 0.247 113 D C 0.484 176.681 176.300 -0.172 0.000 1.128 113 D CA 0.041 53.940 54.000 -0.168 0.000 0.884 113 D CB 1.078 41.841 40.800 -0.062 0.000 1.194 113 D HN 0.434 nan 8.370 nan 0.000 0.441 114 W N 1.269 122.535 121.300 -0.058 0.000 2.341 114 W HA -0.129 4.530 4.660 -0.002 0.000 0.283 114 W C 1.925 178.451 176.519 0.012 0.000 1.215 114 W CA 0.430 57.764 57.345 -0.019 0.000 1.211 114 W CB -0.242 29.197 29.460 -0.034 0.000 1.131 114 W HN 0.468 nan 8.180 nan 0.000 0.552 115 N N -0.543 118.268 118.700 0.186 0.000 2.370 115 N HA -0.015 4.726 4.740 0.001 0.000 0.198 115 N C -0.066 175.486 175.510 0.070 0.000 1.156 115 N CA -0.114 53.010 53.050 0.124 0.000 0.839 115 N CB 0.085 38.617 38.487 0.074 0.000 0.989 115 N HN -0.167 nan 8.380 nan 0.000 0.468 116 T N 0.689 115.265 114.554 0.036 0.000 2.932 116 T HA -0.100 4.250 4.350 0.001 0.000 0.312 116 T C -0.077 174.637 174.700 0.023 0.000 1.071 116 T CA 0.139 62.241 62.100 0.004 0.000 1.128 116 T CB 0.818 69.662 68.868 -0.041 0.000 0.984 116 T HN 0.181 nan 8.240 nan 0.000 0.549 117 D N 1.029 121.437 120.400 0.014 0.000 2.450 117 D HA 0.273 4.913 4.640 0.001 0.000 0.247 117 D C 0.969 177.278 176.300 0.016 0.000 1.162 117 D CA 0.047 54.058 54.000 0.019 0.000 0.879 117 D CB 0.533 41.340 40.800 0.011 0.000 1.163 117 D HN 0.492 nan 8.370 nan 0.000 0.472 118 A N 4.145 126.979 122.820 0.024 0.000 1.929 118 A HA 0.059 4.379 4.320 0.001 0.000 0.216 118 A C 2.168 179.759 177.584 0.012 0.000 1.176 118 A CA 1.372 53.421 52.037 0.019 0.000 0.628 118 A CB -0.782 18.233 19.000 0.026 0.000 0.816 118 A HN 0.699 nan 8.150 nan 0.000 0.444 119 A N -0.298 122.529 122.820 0.011 0.000 1.948 119 A HA -0.130 4.190 4.320 0.001 0.000 0.220 119 A C 2.360 179.949 177.584 0.007 0.000 1.177 119 A CA 2.087 54.129 52.037 0.008 0.000 0.636 119 A CB -0.887 18.118 19.000 0.008 0.000 0.815 119 A HN 0.431 nan 8.150 nan 0.000 0.449 120 S N -0.647 115.057 115.700 0.005 0.000 2.440 120 S HA -0.032 4.439 4.470 0.001 0.000 0.238 120 S C 1.319 175.920 174.600 0.002 0.000 1.010 120 S CA 1.210 59.411 58.200 0.002 0.000 0.972 120 S CB -0.287 62.912 63.200 -0.002 0.000 0.774 120 S HN 0.537 nan 8.310 nan 0.000 0.501 121 L N 0.721 121.945 121.223 0.001 0.000 2.667 121 L HA 0.350 4.690 4.340 0.001 0.000 0.232 121 L C 0.020 176.896 176.870 0.009 0.000 1.138 121 L CA -0.210 54.630 54.840 0.001 0.000 0.921 121 L CB -0.140 41.914 42.059 -0.008 0.000 1.180 121 L HN 0.170 nan 8.230 nan 0.000 0.487 122 I N 0.853 121.430 120.570 0.010 0.000 2.710 122 I HA 0.005 4.176 4.170 0.001 0.000 0.286 122 I C 1.563 177.692 176.117 0.021 0.000 1.181 122 I CA 1.091 62.398 61.300 0.013 0.000 1.430 122 I CB 0.591 38.597 38.000 0.010 0.000 1.367 122 I HN 0.377 nan 8.210 nan 0.000 0.577 123 G N 3.834 112.649 108.800 0.025 0.000 2.234 123 G HA2 -0.216 3.745 3.960 0.001 0.000 0.260 123 G HA3 -0.216 3.745 3.960 0.001 0.000 0.260 123 G C 0.269 175.207 174.900 0.064 0.000 0.987 123 G CA -0.320 44.804 45.100 0.040 0.000 0.625 123 G HN 0.578 nan 8.290 nan 0.000 0.532 124 E N 1.065 121.295 120.200 0.051 0.000 2.373 124 E HA 0.482 4.832 4.350 0.001 0.000 0.263 124 E C 0.026 176.679 176.600 0.088 0.000 1.073 124 E CA 0.050 56.486 56.400 0.060 0.000 0.894 124 E CB 0.799 30.512 29.700 0.022 0.000 1.008 124 E HN 0.482 nan 8.360 nan 0.000 0.420 125 E N 1.356 121.641 120.200 0.140 0.000 2.158 125 E HA 0.404 4.754 4.350 0.001 0.000 0.271 125 E C -0.541 176.163 176.600 0.173 0.000 0.911 125 E CA -0.297 56.224 56.400 0.202 0.000 0.767 125 E CB 1.216 31.162 29.700 0.410 0.000 1.120 125 E HN 0.215 nan 8.360 nan 0.000 0.405 126 L N 1.875 123.191 121.223 0.154 0.000 2.313 126 L HA 0.601 4.941 4.340 0.001 0.000 0.268 126 L C -0.363 176.645 176.870 0.231 0.000 1.010 126 L CA -1.139 53.779 54.840 0.130 0.000 0.814 126 L CB 1.740 43.821 42.059 0.037 0.000 1.304 126 L HN 0.427 nan 8.230 nan 0.000 0.441 127 Q N 0.599 120.522 119.800 0.205 0.000 2.347 127 Q HA 0.585 4.925 4.340 0.001 0.000 0.271 127 Q C -1.900 174.228 176.000 0.214 0.000 1.064 127 Q CA -0.529 55.411 55.803 0.228 0.000 0.800 127 Q CB 2.527 31.358 28.738 0.155 0.000 1.304 127 Q HN 0.402 nan 8.270 nan 0.000 0.438 128 V N 3.834 123.843 119.914 0.160 0.000 2.459 128 V HA 0.532 4.653 4.120 0.001 0.000 0.295 128 V C -0.787 175.349 176.094 0.070 0.000 1.029 128 V CA -0.523 61.858 62.300 0.134 0.000 0.874 128 V CB 1.767 33.672 31.823 0.137 0.000 0.985 128 V HN 0.837 nan 8.190 nan 0.000 0.438 129 D N 2.226 122.696 120.400 0.116 0.000 2.601 129 D HA 0.518 5.158 4.640 0.001 0.000 0.230 129 D C -0.639 175.656 176.300 -0.008 0.000 1.106 129 D CA -0.346 53.681 54.000 0.045 0.000 0.873 129 D CB 1.973 42.887 40.800 0.190 0.000 1.515 129 D HN 0.219 nan 8.370 nan 0.000 0.468 130 F N 0.663 120.710 119.950 0.161 0.000 2.471 130 F HA 0.200 4.728 4.527 0.002 0.000 0.353 130 F C 1.277 177.161 175.800 0.140 0.000 1.113 130 F CA -0.354 57.729 58.000 0.138 0.000 1.262 130 F CB 0.304 39.361 39.000 0.095 0.000 1.146 130 F HN 0.016 nan 8.300 nan 0.000 0.578 131 L N 0.000 121.431 121.223 0.346 0.000 2.949 131 L HA 0.000 4.340 4.340 0.001 0.000 0.249 131 L CA 0.000 54.980 54.840 0.234 0.000 0.813 131 L CB 0.000 42.169 42.059 0.183 0.000 0.961 131 L HN 0.000 nan 8.230 nan 0.000 0.502