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 1aut_1_L DATA FIRST_RESID 49 DATA SEQUENCE QcLVLPLEHP cASLccGHGT cIXGIGSFSc DcRSGWEGRF cQREVSFLNc DATA SEQUENCE SLDNGGcTHY cLEEVGWRRc ScAPGYKLGD DLLQcHPAVK FPCGRPWK 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 49 Q HA 0.000 nan 4.340 nan 0.000 0.214 49 Q C 0.000 176.006 176.000 0.010 0.000 1.003 49 Q CA 0.000 55.801 55.803 -0.004 0.000 1.022 49 Q CB 0.000 28.738 28.738 -0.001 0.000 1.108 50 c N -0.682 117.925 118.600 0.011 0.000 2.325 50 c HA 0.241 nan 4.570 nan 0.000 0.370 50 c C -0.252 173.827 174.090 -0.019 0.000 1.217 50 c CA -0.893 55.451 56.329 0.026 0.000 2.254 50 c CB 1.089 43.635 42.510 0.059 0.000 2.282 50 c HN 0.123 8.354 8.230 0.001 0.000 0.564 51 L N 1.699 122.885 121.223 -0.061 0.000 2.399 51 L HA 0.227 nan 4.340 nan 0.000 0.266 51 L C -0.119 176.629 176.870 -0.204 0.000 1.114 51 L CA -0.509 54.261 54.840 -0.117 0.000 0.804 51 L CB 0.709 42.697 42.059 -0.119 0.000 1.146 51 L HN 0.163 8.371 8.230 -0.037 0.000 0.451 52 V N -1.364 118.459 119.914 -0.151 0.000 2.415 52 V HA 0.093 nan 4.120 nan 0.000 0.267 52 V C -0.254 175.705 176.094 -0.225 0.000 1.042 52 V CA -0.618 61.592 62.300 -0.150 0.000 1.000 52 V CB -1.155 30.615 31.823 -0.087 0.000 1.015 52 V HN 0.102 8.226 8.190 -0.110 0.000 0.478 53 L N 3.725 124.773 121.223 -0.293 0.000 2.334 53 L HA 0.700 nan 4.340 nan 0.000 0.275 53 L C -0.527 176.247 176.870 -0.159 0.000 1.036 53 L CA -2.859 51.805 54.840 -0.294 0.000 0.807 53 L CB 0.395 42.176 42.059 -0.462 0.000 1.231 53 L HN 0.028 8.102 8.230 -0.261 0.000 0.438 54 P HA 0.028 nan 4.420 nan 0.000 0.271 54 P C -1.616 175.648 177.300 -0.061 0.000 1.535 54 P CA 0.096 63.154 63.100 -0.071 0.000 0.820 54 P CB -1.434 30.241 31.700 -0.042 0.000 1.606 55 L N -1.632 119.545 121.223 -0.078 0.000 2.371 55 L HA 0.258 nan 4.340 nan 0.000 0.262 55 L C -0.617 176.157 176.870 -0.160 0.000 1.006 55 L CA -1.435 53.372 54.840 -0.056 0.000 0.818 55 L CB 2.224 44.307 42.059 0.040 0.000 1.354 55 L HN -0.564 7.492 8.230 -0.108 0.110 0.415 56 E N -0.065 120.052 120.200 -0.139 0.000 2.373 56 E HA 0.007 nan 4.350 nan 0.000 0.263 56 E C -1.220 175.276 176.600 -0.174 0.000 1.073 56 E CA 0.465 56.729 56.400 -0.226 0.000 0.894 56 E CB 0.675 30.304 29.700 -0.118 0.000 1.008 56 E HN 0.095 8.410 8.360 -0.075 0.000 0.420 57 H N -0.189 118.811 119.070 -0.117 0.000 2.961 57 H HA 0.304 nan 4.556 nan 0.000 0.371 57 H C -1.953 173.131 175.328 -0.406 0.000 1.190 57 H CA -2.934 52.924 56.048 -0.318 0.000 1.138 57 H CB -0.712 28.979 29.762 -0.119 0.000 1.816 57 H HN -0.220 7.881 8.280 -0.298 0.000 0.551 58 P HA -0.233 nan 4.420 nan 0.000 0.215 58 P C -0.527 176.657 177.300 -0.193 0.000 1.163 58 P CA 1.348 64.251 63.100 -0.329 0.000 0.894 58 P CB 0.428 31.869 31.700 -0.432 0.000 0.791 59 c N -1.410 117.024 118.600 -0.278 0.000 2.345 59 c HA 0.185 nan 4.570 nan 0.000 0.370 59 c C 0.727 174.608 174.090 -0.349 0.000 1.209 59 c CA -1.732 54.444 56.329 -0.255 0.000 2.133 59 c CB 1.526 43.876 42.510 -0.268 0.000 2.293 59 c HN 0.002 7.998 8.230 -0.391 0.000 0.544 60 A N 0.612 123.303 122.820 -0.216 0.000 1.845 60 A HA -0.224 nan 4.320 nan 0.000 0.215 60 A C 0.105 177.525 177.584 -0.272 0.000 1.195 60 A CA 2.719 54.676 52.037 -0.133 0.000 0.616 60 A CB -0.052 18.898 19.000 -0.083 0.000 0.832 60 A HN 0.164 8.209 8.150 -0.175 0.000 0.443 61 S N -1.587 113.952 115.700 -0.270 0.000 2.548 61 S HA -0.017 nan 4.470 nan 0.000 0.277 61 S C 1.367 175.752 174.600 -0.358 0.000 1.315 61 S CA -1.008 57.050 58.200 -0.236 0.000 1.050 61 S CB 0.575 63.667 63.200 -0.179 0.000 0.918 61 S HN -0.565 7.602 8.310 -0.238 0.000 0.497 62 L N 6.769 127.847 121.223 -0.242 0.000 2.081 62 L HA -0.177 nan 4.340 nan 0.000 0.212 62 L C -0.309 176.577 176.870 0.027 0.000 1.080 62 L CA 2.419 57.205 54.840 -0.089 0.000 0.754 62 L CB 0.303 42.446 42.059 0.139 0.000 0.893 62 L HN 0.555 8.711 8.230 -0.123 0.000 0.433 63 c N -2.797 115.783 118.600 -0.033 0.000 2.614 63 c HA 0.200 nan 4.570 nan 0.000 0.299 63 c C 0.091 174.095 174.090 -0.145 0.000 1.293 63 c CA -0.953 55.361 56.329 -0.024 0.000 1.713 63 c CB -2.240 40.258 42.510 -0.020 0.000 1.890 63 c HN -0.286 7.889 8.230 -0.066 0.015 0.602 64 c N -0.902 117.561 118.600 -0.230 0.000 4.191 64 c HA -0.392 nan 4.570 nan 0.000 0.287 64 c C 0.460 174.115 174.090 -0.725 0.000 1.494 64 c CA 1.178 57.245 56.329 -0.435 0.000 1.999 64 c CB -2.723 39.549 42.510 -0.398 0.000 1.363 64 c HN 0.674 8.586 8.230 -0.203 0.196 0.788 65 G N -1.577 106.943 108.800 -0.467 0.000 2.160 65 G HA2 -0.368 nan 3.960 nan 0.000 0.251 65 G HA3 -0.368 nan 3.960 nan 0.000 0.251 65 G C -0.065 174.560 174.900 -0.458 0.000 1.008 65 G CA 0.809 45.662 45.100 -0.411 0.000 0.724 65 G HN 0.292 8.334 8.290 -0.307 0.063 0.514 66 H N -1.562 117.301 119.070 -0.346 0.000 2.923 66 H HA 0.188 nan 4.556 nan 0.000 0.268 66 H C -1.352 173.879 175.328 -0.162 0.000 1.148 66 H CA -1.155 54.609 56.048 -0.473 0.000 1.146 66 H CB 1.178 30.306 29.762 -1.058 0.000 1.607 66 H HN 0.434 8.341 8.280 -0.372 0.150 0.566 67 G N -2.662 106.129 108.800 -0.014 0.000 2.490 67 G HA2 0.230 nan 3.960 nan 0.000 0.308 67 G HA3 0.230 nan 3.960 nan 0.000 0.308 67 G C -2.690 172.209 174.900 -0.002 0.000 1.286 67 G CA 0.249 45.362 45.100 0.021 0.000 0.825 67 G HN -0.638 7.546 8.290 -0.079 0.058 0.479 68 T N -5.144 109.417 114.554 0.011 0.000 2.894 68 T HA 0.404 nan 4.350 nan 0.000 0.309 68 T C -1.066 173.647 174.700 0.022 0.000 1.208 68 T CA -1.434 60.672 62.100 0.010 0.000 1.016 68 T CB 2.663 71.536 68.868 0.008 0.000 1.192 68 T HN -0.004 8.140 8.240 0.020 0.108 0.491 69 c N 3.181 121.801 118.600 0.033 0.000 2.464 69 c HA 0.446 nan 4.570 nan 0.000 0.370 69 c C 0.372 174.484 174.090 0.038 0.000 1.267 69 c CA 0.571 56.931 56.329 0.052 0.000 1.781 69 c CB -1.744 40.819 42.510 0.089 0.000 2.431 69 c HN 0.523 8.770 8.230 0.028 0.000 0.556 73 I N 0.228 120.810 120.570 0.021 0.000 2.068 73 I HA -0.152 nan 4.170 nan 0.000 0.238 73 I C 1.299 177.437 176.117 0.035 0.000 1.046 73 I CA 2.832 64.145 61.300 0.022 0.000 1.306 73 I CB 0.019 38.028 38.000 0.015 0.000 1.023 73 I HN 0.564 8.783 8.210 0.014 0.000 0.399 74 G N -1.979 106.850 108.800 0.048 0.000 5.528 74 G HA2 0.053 nan 3.960 nan 0.000 0.194 74 G HA3 0.053 nan 3.960 nan 0.000 0.194 74 G C -1.031 173.941 174.900 0.119 0.000 0.679 74 G CA -0.293 44.855 45.100 0.079 0.000 0.640 74 G HN -0.347 7.966 8.290 0.038 0.000 0.397 75 S N 1.162 116.924 115.700 0.103 0.000 2.532 75 S HA 0.366 nan 4.470 nan 0.000 0.299 75 S C -1.379 173.293 174.600 0.119 0.000 1.105 75 S CA -0.645 57.591 58.200 0.061 0.000 1.018 75 S CB 1.153 64.335 63.200 -0.029 0.000 1.021 75 S HN -0.431 7.928 8.310 0.081 0.000 0.483 76 F N 3.560 123.507 119.950 -0.004 0.000 2.375 76 F HA 0.311 nan 4.527 nan 0.000 0.361 76 F C -1.469 174.321 175.800 -0.015 0.000 1.117 76 F CA -1.907 56.091 58.000 -0.003 0.000 1.037 76 F CB 0.883 39.890 39.000 0.012 0.000 1.192 76 F HN 0.004 8.137 8.300 -0.278 0.000 0.452 77 S N 2.796 118.492 115.700 -0.007 0.000 2.600 77 S HA 0.238 nan 4.470 nan 0.000 0.300 77 S C -1.513 173.087 174.600 0.000 0.000 1.087 77 S CA -1.109 57.049 58.200 -0.071 0.000 0.965 77 S CB 3.638 66.782 63.200 -0.094 0.000 1.089 77 S HN 0.139 8.477 8.310 0.047 0.000 0.496 78 c N 1.810 120.395 118.600 -0.025 0.000 2.265 78 c HA 0.122 nan 4.570 nan 0.000 0.332 78 c C -0.492 173.600 174.090 0.003 0.000 1.248 78 c CA -0.320 56.009 56.329 0.001 0.000 1.727 78 c CB -0.099 42.408 42.510 -0.006 0.000 2.348 78 c HN 0.703 8.891 8.230 -0.070 0.000 0.519 79 D N 6.689 127.097 120.400 0.014 0.000 2.483 79 D HA 0.054 nan 4.640 nan 0.000 0.220 79 D C -0.808 175.513 176.300 0.036 0.000 1.173 79 D CA -0.777 53.233 54.000 0.016 0.000 0.964 79 D CB 0.116 40.924 40.800 0.012 0.000 1.046 79 D HN 0.572 8.827 8.370 0.018 0.126 0.517 80 c N 4.066 122.698 118.600 0.053 0.000 2.651 80 c HA -0.047 nan 4.570 nan 0.000 0.410 80 c C 0.497 174.657 174.090 0.117 0.000 1.372 80 c CA -0.260 56.134 56.329 0.108 0.000 1.707 80 c CB -1.475 41.120 42.510 0.143 0.000 2.501 80 c HN -0.127 8.107 8.230 0.039 0.020 0.598 81 R N 5.664 126.258 120.500 0.158 0.000 2.801 81 R HA -0.030 nan 4.340 nan 0.000 0.273 81 R C 0.207 176.603 176.300 0.161 0.000 1.080 81 R CA -0.151 56.036 56.100 0.145 0.000 1.197 81 R CB 0.759 31.165 30.300 0.176 0.000 1.109 81 R HN 0.761 9.009 8.270 0.165 0.120 0.535 82 S N 0.663 116.388 115.700 0.043 0.000 2.555 82 S HA -0.187 nan 4.470 nan 0.000 0.293 82 S C 0.558 175.220 174.600 0.104 0.000 1.248 82 S CA 2.179 60.320 58.200 -0.098 0.000 1.096 82 S CB -0.213 62.776 63.200 -0.352 0.000 0.881 82 S HN 0.219 8.539 8.310 0.017 0.000 0.498 83 G N 2.872 111.715 108.800 0.071 0.000 2.231 83 G HA2 -0.166 nan 3.960 nan 0.000 0.206 83 G HA3 -0.166 nan 3.960 nan 0.000 0.206 83 G C -1.424 173.194 174.900 -0.470 0.000 0.996 83 G CA -0.292 44.750 45.100 -0.096 0.000 0.645 83 G HN 0.335 8.634 8.290 0.017 0.000 0.498 84 W N 0.428 121.729 121.300 0.002 0.000 2.850 84 W HA 0.541 nan 4.660 nan 0.000 0.349 84 W C -1.455 175.064 176.519 -0.000 0.000 1.133 84 W CA -1.474 55.849 57.345 -0.038 0.000 1.117 84 W CB 2.701 32.112 29.460 -0.081 0.000 1.442 84 W HN -0.367 7.860 8.180 0.173 0.057 0.575 85 E N -4.384 115.992 120.200 0.293 0.000 2.432 85 E HA 0.294 nan 4.350 nan 0.000 0.279 85 E C -1.817 174.887 176.600 0.173 0.000 1.099 85 E CA -1.315 55.186 56.400 0.169 0.000 0.859 85 E CB 3.317 33.076 29.700 0.098 0.000 1.402 85 E HN 0.744 9.261 8.360 0.403 0.084 0.451 86 G N -2.126 106.736 108.800 0.104 0.000 2.555 86 G HA2 -0.242 nan 3.960 nan 0.000 0.686 86 G HA3 -0.242 nan 3.960 nan 0.000 0.686 86 G C 0.312 175.220 174.900 0.014 0.000 1.275 86 G CA -0.349 44.807 45.100 0.093 0.000 0.871 86 G HN 0.190 8.523 8.290 0.071 0.000 0.603 87 R N 0.247 120.696 120.500 -0.085 0.000 2.081 87 R HA -0.188 nan 4.340 nan 0.000 0.235 87 R C 0.038 176.036 176.300 -0.504 0.000 1.131 87 R CA 2.470 58.337 56.100 -0.389 0.000 0.960 87 R CB 0.209 30.095 30.300 -0.690 0.000 0.856 87 R HN 0.526 8.788 8.270 -0.014 0.000 0.436 88 F N -7.166 112.819 119.950 0.058 0.000 2.641 88 F HA 0.141 nan 4.527 nan 0.000 0.302 88 F C -0.938 174.878 175.800 0.027 0.000 1.098 88 F CA -1.308 56.712 58.000 0.033 0.000 1.318 88 F CB 0.222 39.231 39.000 0.015 0.000 1.035 88 F HN -0.848 7.678 8.300 0.121 -0.153 0.551 89 c N -2.330 116.380 118.600 0.183 0.000 4.507 89 c HA -0.333 nan 4.570 nan 0.000 0.285 89 c C 1.404 175.664 174.090 0.285 0.000 1.335 89 c CA 0.690 57.143 56.329 0.207 0.000 1.953 89 c CB -2.340 40.248 42.510 0.131 0.000 1.262 89 c HN -0.327 7.777 8.230 0.118 0.197 0.776 90 Q N 0.312 120.299 119.800 0.312 0.000 2.389 90 Q HA -0.163 nan 4.340 nan 0.000 0.204 90 Q C -0.172 176.087 176.000 0.433 0.000 0.944 90 Q CA 1.666 57.658 55.803 0.315 0.000 0.908 90 Q CB -0.044 28.845 28.738 0.251 0.000 1.002 90 Q HN 0.279 8.699 8.270 0.315 0.039 0.493 91 R N 0.677 121.419 120.500 0.402 0.000 2.404 91 R HA 0.138 nan 4.340 nan 0.000 0.291 91 R C -1.568 174.902 176.300 0.284 0.000 1.025 91 R CA -0.747 55.536 56.100 0.305 0.000 0.991 91 R CB 1.349 31.755 30.300 0.178 0.000 1.053 91 R HN -0.014 8.427 8.270 0.354 0.042 0.479 92 E N 2.437 122.627 120.200 -0.018 0.000 2.179 92 E HA 0.419 nan 4.350 nan 0.000 0.275 92 E C -1.730 174.731 176.600 -0.232 0.000 0.945 92 E CA -0.831 55.307 56.400 -0.437 0.000 0.792 92 E CB 2.009 31.292 29.700 -0.694 0.000 1.125 92 E HN -0.023 8.348 8.360 0.018 0.000 0.397 93 V N 6.130 125.904 119.914 -0.234 0.000 2.733 93 V HA 0.474 nan 4.120 nan 0.000 0.306 93 V C -2.041 174.015 176.094 -0.063 0.000 1.084 93 V CA -2.368 59.873 62.300 -0.098 0.000 0.905 93 V CB 3.423 35.233 31.823 -0.020 0.000 1.010 93 V HN 0.452 8.307 8.190 -0.354 0.122 0.424 94 S N 6.199 121.869 115.700 -0.051 0.000 2.562 94 S HA 0.284 nan 4.470 nan 0.000 0.275 94 S C -0.096 174.541 174.600 0.062 0.000 1.281 94 S CA -0.576 57.588 58.200 -0.060 0.000 1.045 94 S CB 1.405 64.538 63.200 -0.113 0.000 0.962 94 S HN -0.220 8.059 8.310 -0.052 0.000 0.503 95 F N 0.525 120.458 119.950 -0.028 0.000 2.798 95 F HA 0.315 nan 4.527 nan 0.000 0.328 95 F C -0.906 174.933 175.800 0.064 0.000 1.098 95 F CA 0.126 58.136 58.000 0.017 0.000 1.172 95 F CB 0.783 39.791 39.000 0.013 0.000 1.072 95 F HN 0.104 8.181 8.300 -0.372 0.000 0.555 96 L N -1.543 119.463 121.223 -0.362 0.000 2.609 96 L HA 0.006 nan 4.340 nan 0.000 0.230 96 L C -1.416 175.386 176.870 -0.113 0.000 1.087 96 L CA 0.371 55.084 54.840 -0.211 0.000 0.874 96 L CB 0.327 42.163 42.059 -0.372 0.000 1.114 96 L HN -0.110 7.820 8.230 -0.501 0.000 0.488 97 N N -6.734 111.894 118.700 -0.120 0.000 2.853 97 N HA 0.101 nan 4.740 nan 0.000 0.258 97 N C -1.477 174.000 175.510 -0.055 0.000 1.444 97 N CA -1.162 51.834 53.050 -0.089 0.000 0.837 97 N CB 2.132 40.555 38.487 -0.107 0.000 1.489 97 N HN -1.023 7.268 8.380 -0.148 0.000 0.529 98 c N -1.871 116.702 118.600 -0.044 0.000 2.435 98 c HA 0.405 nan 4.570 nan 0.000 0.326 98 c C 0.574 174.645 174.090 -0.033 0.000 1.328 98 c CA -0.857 55.458 56.329 -0.023 0.000 1.741 98 c CB -2.303 40.200 42.510 -0.013 0.000 1.998 98 c HN 0.379 8.915 8.230 -0.053 -0.338 0.585 99 S N 1.589 117.258 115.700 -0.052 0.000 2.436 99 S HA -0.190 nan 4.470 nan 0.000 0.228 99 S C -0.014 174.555 174.600 -0.050 0.000 1.014 99 S CA 2.082 60.251 58.200 -0.053 0.000 0.950 99 S CB 0.562 63.722 63.200 -0.066 0.000 0.784 99 S HN -0.196 8.305 8.310 -0.066 -0.231 0.504 100 L N 2.405 123.595 121.223 -0.056 0.000 2.325 100 L HA 0.207 nan 4.340 nan 0.000 0.281 100 L C -0.749 176.101 176.870 -0.034 0.000 1.004 100 L CA -0.613 54.193 54.840 -0.057 0.000 0.823 100 L CB 1.094 43.095 42.059 -0.096 0.000 1.236 100 L HN -0.024 8.171 8.230 -0.058 0.000 0.415 101 D N 5.791 126.178 120.400 -0.021 0.000 2.686 101 D HA -0.449 nan 4.640 nan 0.000 0.235 101 D C -0.437 175.865 176.300 0.004 0.000 1.160 101 D CA 0.967 54.964 54.000 -0.005 0.000 0.645 101 D CB -0.523 40.275 40.800 -0.003 0.000 1.039 101 D HN 0.895 9.252 8.370 -0.023 0.000 0.423 102 N N -4.146 114.557 118.700 0.004 0.000 2.696 102 N HA -0.459 nan 4.740 nan 0.000 0.249 102 N C 0.323 175.847 175.510 0.024 0.000 1.090 102 N CA 0.623 53.682 53.050 0.016 0.000 0.716 102 N CB -0.458 38.046 38.487 0.028 0.000 1.020 102 N HN 0.445 8.816 8.380 -0.003 0.007 0.548 103 G N -5.892 102.919 108.800 0.018 0.000 2.189 103 G HA2 -0.481 nan 3.960 nan 0.000 0.267 103 G HA3 -0.481 nan 3.960 nan 0.000 0.267 103 G C 0.162 175.092 174.900 0.050 0.000 0.975 103 G CA 0.712 45.836 45.100 0.039 0.000 0.644 103 G HN 0.281 8.432 8.290 0.004 0.141 0.537 104 G N -3.059 105.760 108.800 0.030 0.000 2.213 104 G HA2 -0.415 nan 3.960 nan 0.000 0.236 104 G HA3 -0.415 nan 3.960 nan 0.000 0.236 104 G C -0.329 174.577 174.900 0.010 0.000 0.991 104 G CA -0.104 45.010 45.100 0.024 0.000 0.629 104 G HN 0.255 8.363 8.290 0.022 0.195 0.517 105 c N 0.109 118.720 118.600 0.018 0.000 2.676 105 c HA -0.081 nan 4.570 nan 0.000 0.416 105 c C 1.612 175.689 174.090 -0.023 0.000 1.299 105 c CA 1.297 57.626 56.329 0.000 0.000 2.048 105 c CB -0.372 42.157 42.510 0.032 0.000 2.713 105 c HN -0.392 7.674 8.230 0.032 0.183 0.624 106 T N 1.576 116.077 114.554 -0.088 0.000 3.014 106 T HA -0.069 nan 4.350 nan 0.000 0.263 106 T C -0.272 174.403 174.700 -0.042 0.000 1.078 106 T CA 2.754 64.774 62.100 -0.134 0.000 1.135 106 T CB 0.325 69.016 68.868 -0.296 0.000 0.895 106 T HN 0.364 8.532 8.240 -0.120 0.000 0.480 107 H N -3.251 115.710 119.070 -0.182 0.000 4.025 107 H HA 0.269 nan 4.556 nan 0.000 0.129 107 H C -0.609 174.708 175.328 -0.017 0.000 1.189 107 H CA -0.682 55.207 56.048 -0.265 0.000 1.007 107 H CB 2.221 31.598 29.762 -0.641 0.000 1.335 107 H HN -0.239 7.996 8.280 -0.075 0.000 0.302 108 Y N -1.807 118.555 120.300 0.103 0.000 2.330 108 Y HA 0.180 nan 4.550 nan 0.000 0.336 108 Y C -1.621 174.295 175.900 0.027 0.000 1.036 108 Y CA -2.486 55.638 58.100 0.040 0.000 1.125 108 Y CB 0.954 39.433 38.460 0.033 0.000 1.194 108 Y HN -0.479 7.782 8.280 -0.032 0.000 0.469 109 c N 4.626 123.332 118.600 0.176 0.000 2.298 109 c HA 0.700 nan 4.570 nan 0.000 0.323 109 c C -1.265 172.862 174.090 0.062 0.000 1.284 109 c CA -1.929 54.459 56.329 0.098 0.000 1.577 109 c CB 0.299 42.846 42.510 0.062 0.000 2.249 109 c HN 0.581 8.909 8.230 0.164 0.000 0.497 110 L N 8.518 129.774 121.223 0.056 0.000 2.325 110 L HA 0.395 nan 4.340 nan 0.000 0.281 110 L C -1.239 175.616 176.870 -0.025 0.000 1.004 110 L CA -0.874 53.974 54.840 0.013 0.000 0.823 110 L CB 2.307 44.383 42.059 0.030 0.000 1.236 110 L HN 0.788 9.064 8.230 0.077 0.000 0.415 111 E N 4.004 124.163 120.200 -0.067 0.000 2.194 111 E HA 0.065 nan 4.350 nan 0.000 0.284 111 E C -0.761 175.714 176.600 -0.209 0.000 1.035 111 E CA -0.041 56.284 56.400 -0.125 0.000 0.836 111 E CB 0.665 30.299 29.700 -0.111 0.000 1.070 111 E HN 0.474 8.798 8.360 -0.061 0.000 0.401 112 E N 4.217 124.192 120.200 -0.376 0.000 3.262 112 E HA 0.103 nan 4.350 nan 0.000 0.257 112 E C 0.923 177.190 176.600 -0.554 0.000 1.195 112 E CA -1.179 54.883 56.400 -0.564 0.000 1.160 112 E CB 0.627 29.688 29.700 -1.065 0.000 1.416 112 E HN 0.269 8.287 8.360 -0.402 0.101 0.630 113 V N -0.639 118.888 119.914 -0.645 0.000 2.255 113 V HA -0.152 nan 4.120 nan 0.000 0.243 113 V C 1.025 176.914 176.094 -0.341 0.000 1.038 113 V CA 4.346 66.406 62.300 -0.400 0.000 1.008 113 V CB -0.470 31.191 31.823 -0.270 0.000 0.645 113 V HN 0.476 8.196 8.190 -0.784 0.000 0.449 114 G N -3.282 105.276 108.800 -0.402 0.000 3.233 114 G HA2 0.024 nan 3.960 nan 0.000 0.234 114 G HA3 0.024 nan 3.960 nan 0.000 0.234 114 G C -1.273 173.732 174.900 0.174 0.000 1.137 114 G CA 0.155 45.254 45.100 -0.002 0.000 0.763 114 G HN 0.426 8.259 8.290 -0.762 0.000 0.549 115 W N -4.007 117.289 121.300 -0.007 0.000 2.895 115 W HA 0.357 nan 4.660 nan 0.000 0.377 115 W C -2.815 173.708 176.519 0.007 0.000 1.191 115 W CA -1.635 55.715 57.345 0.008 0.000 1.179 115 W CB 1.121 30.615 29.460 0.057 0.000 1.469 115 W HN -0.917 6.748 8.180 -0.776 0.049 0.577 116 R N -0.951 119.684 120.500 0.225 0.000 2.803 116 R HA 0.798 nan 4.340 nan 0.000 0.276 116 R C -0.956 175.526 176.300 0.304 0.000 0.978 116 R CA -1.366 54.807 56.100 0.121 0.000 0.939 116 R CB 2.859 33.205 30.300 0.076 0.000 1.179 116 R HN -0.240 8.266 8.270 0.392 0.000 0.472 117 R N -1.519 119.108 120.500 0.212 0.000 2.628 117 R HA 0.516 nan 4.340 nan 0.000 0.288 117 R C -1.152 175.230 176.300 0.137 0.000 0.980 117 R CA -1.463 54.769 56.100 0.221 0.000 0.891 117 R CB 2.443 32.911 30.300 0.280 0.000 1.188 117 R HN 0.826 9.166 8.270 0.116 0.000 0.450 118 c N 3.050 121.717 118.600 0.111 0.000 2.443 118 c HA 0.678 nan 4.570 nan 0.000 0.369 118 c C -0.112 174.029 174.090 0.085 0.000 1.241 118 c CA -0.884 55.495 56.329 0.085 0.000 2.413 118 c CB -0.404 42.130 42.510 0.040 0.000 2.451 118 c HN 0.731 9.026 8.230 0.109 0.000 0.595 119 S N 0.850 116.607 115.700 0.095 0.000 2.720 119 S HA 0.376 nan 4.470 nan 0.000 0.287 119 S C -1.972 172.616 174.600 -0.020 0.000 1.168 119 S CA -1.164 57.093 58.200 0.095 0.000 0.832 119 S CB 2.731 66.048 63.200 0.195 0.000 1.166 119 S HN 0.793 9.172 8.310 0.116 0.000 0.493 120 c N -0.503 118.072 118.600 -0.041 0.000 2.802 120 c HA 0.555 nan 4.570 nan 0.000 0.307 120 c C -0.118 173.863 174.090 -0.180 0.000 1.222 120 c CA -1.904 54.336 56.329 -0.149 0.000 1.580 120 c CB 3.085 45.584 42.510 -0.018 0.000 2.119 120 c HN 0.244 8.505 8.230 0.052 0.000 0.479 121 A N 2.261 124.906 122.820 -0.291 0.000 2.407 121 A HA 0.283 nan 4.320 nan 0.000 0.248 121 A C -2.467 175.222 177.584 0.174 0.000 1.082 121 A CA -2.034 49.881 52.037 -0.203 0.000 0.785 121 A CB -0.430 18.274 19.000 -0.493 0.000 1.020 121 A HN 0.404 8.558 8.150 0.007 0.000 0.489 122 P HA -0.185 nan 4.420 nan 0.000 0.255 122 P C 0.027 177.474 177.300 0.244 0.000 1.161 122 P CA 1.884 65.103 63.100 0.198 0.000 0.768 122 P CB -0.160 31.633 31.700 0.155 0.000 0.746 123 G N 0.843 109.750 108.800 0.178 0.000 2.184 123 G HA2 -0.310 nan 3.960 nan 0.000 0.206 123 G HA3 -0.310 nan 3.960 nan 0.000 0.206 123 G C -1.393 173.464 174.900 -0.072 0.000 0.995 123 G CA -0.205 44.934 45.100 0.064 0.000 0.651 123 G HN 0.409 8.793 8.290 0.157 0.000 0.511 124 Y N -0.153 120.183 120.300 0.060 0.000 2.468 124 Y HA 0.562 nan 4.550 nan 0.000 0.342 124 Y C -1.484 174.424 175.900 0.013 0.000 1.021 124 Y CA -1.072 57.051 58.100 0.037 0.000 1.079 124 Y CB 2.796 41.281 38.460 0.042 0.000 1.226 124 Y HN -0.517 7.928 8.280 0.374 0.059 0.460 125 K N -0.780 119.702 120.400 0.137 0.000 2.340 125 K HA 0.360 nan 4.320 nan 0.000 0.244 125 K C -1.701 174.938 176.600 0.065 0.000 0.973 125 K CA -1.961 54.380 56.287 0.091 0.000 0.828 125 K CB 3.496 36.042 32.500 0.076 0.000 1.226 125 K HN 0.829 9.054 8.250 0.135 0.106 0.437 126 L N 0.827 122.076 121.223 0.043 0.000 2.305 126 L HA 0.420 nan 4.340 nan 0.000 0.281 126 L C -0.180 176.738 176.870 0.080 0.000 1.085 126 L CA -0.797 54.051 54.840 0.013 0.000 0.813 126 L CB 0.628 42.691 42.059 0.006 0.000 1.157 126 L HN -0.014 8.246 8.230 0.049 0.000 0.436 127 G N 4.974 113.845 108.800 0.118 0.000 2.631 127 G HA2 -0.014 nan 3.960 nan 0.000 0.271 127 G HA3 -0.014 nan 3.960 nan 0.000 0.271 127 G C 0.348 175.300 174.900 0.087 0.000 1.302 127 G CA -0.836 44.387 45.100 0.205 0.000 1.002 127 G HN 0.759 8.946 8.290 0.013 0.111 0.519 128 D N -1.296 119.140 120.400 0.061 0.000 2.371 128 D HA -0.214 nan 4.640 nan 0.000 0.221 128 D C 0.283 176.594 176.300 0.020 0.000 0.986 128 D CA 2.738 56.752 54.000 0.024 0.000 0.899 128 D CB -0.107 40.696 40.800 0.004 0.000 0.902 128 D HN 0.335 8.742 8.370 0.062 0.000 0.530 129 D N -0.660 119.762 120.400 0.037 0.000 2.224 129 D HA -0.128 nan 4.640 nan 0.000 0.205 129 D C 0.615 176.919 176.300 0.007 0.000 0.965 129 D CA 0.603 54.615 54.000 0.021 0.000 0.852 129 D CB 0.296 41.118 40.800 0.038 0.000 0.947 129 D HN -0.117 8.217 8.370 0.070 0.077 0.494 130 L N -4.886 116.344 121.223 0.011 0.000 4.696 130 L HA -0.369 nan 4.340 nan 0.000 0.425 130 L C -0.857 176.015 176.870 0.003 0.000 1.115 130 L CA 0.579 55.424 54.840 0.009 0.000 0.996 130 L CB -1.119 40.944 42.059 0.007 0.000 2.077 130 L HN -0.494 7.596 8.230 0.022 0.154 0.792 131 L N -5.851 115.361 121.223 -0.018 0.000 2.746 131 L HA 0.088 nan 4.340 nan 0.000 0.230 131 L C 0.088 176.895 176.870 -0.104 0.000 1.034 131 L CA 0.081 54.899 54.840 -0.037 0.000 0.922 131 L CB 1.379 43.426 42.059 -0.021 0.000 1.496 131 L HN -0.926 7.294 8.230 -0.015 0.001 0.498 132 Q N -1.107 118.616 119.800 -0.130 0.000 2.259 132 Q HA 0.055 nan 4.340 nan 0.000 0.249 132 Q C -1.597 174.129 176.000 -0.456 0.000 0.914 132 Q CA 0.156 55.786 55.803 -0.289 0.000 0.904 132 Q CB 1.726 30.311 28.738 -0.253 0.000 1.213 132 Q HN -0.627 7.737 8.270 -0.069 -0.135 0.428 133 c N 3.803 122.033 118.600 -0.617 0.000 2.351 133 c HA 0.740 nan 4.570 nan 0.000 0.326 133 c C -0.840 172.932 174.090 -0.531 0.000 1.272 133 c CA -1.486 54.522 56.329 -0.534 0.000 1.650 133 c CB 0.564 42.595 42.510 -0.798 0.000 2.257 133 c HN 0.459 8.323 8.230 -0.611 0.000 0.505 134 H N 1.772 120.889 119.070 0.078 0.000 2.679 134 H HA 0.471 nan 4.556 nan 0.000 0.367 134 H C -2.479 172.845 175.328 -0.006 0.000 1.162 134 H CA -2.722 53.365 56.048 0.066 0.000 1.181 134 H CB 1.744 31.503 29.762 -0.006 0.000 1.693 134 H HN 1.020 9.169 8.280 -0.039 0.107 0.538 135 P HA -0.094 nan 4.420 nan 0.000 0.265 135 P C -1.634 175.573 177.300 -0.155 0.000 1.193 135 P CA 0.971 63.859 63.100 -0.354 0.000 0.765 135 P CB 0.310 31.847 31.700 -0.272 0.000 0.823 136 A N 4.170 126.891 122.820 -0.165 0.000 2.469 136 A HA 0.194 nan 4.320 nan 0.000 0.245 136 A C -0.970 176.576 177.584 -0.063 0.000 1.221 136 A CA 0.173 52.169 52.037 -0.068 0.000 0.946 136 A CB 1.201 20.189 19.000 -0.021 0.000 1.049 136 A HN 0.881 8.772 8.150 -0.265 0.101 0.529 137 V N -5.274 114.584 119.914 -0.093 0.000 3.155 137 V HA 0.490 nan 4.120 nan 0.000 0.313 137 V C -0.723 175.320 176.094 -0.086 0.000 1.162 137 V CA -1.720 60.548 62.300 -0.054 0.000 1.048 137 V CB 2.986 34.805 31.823 -0.008 0.000 1.092 137 V HN -0.410 7.633 8.190 -0.154 0.055 0.447 138 K N -0.606 119.726 120.400 -0.114 0.000 2.103 138 K HA -0.003 nan 4.320 nan 0.000 0.204 138 K C -0.693 175.602 176.600 -0.507 0.000 1.052 138 K CA 1.267 57.346 56.287 -0.346 0.000 0.945 138 K CB 0.535 32.754 32.500 -0.468 0.000 0.722 138 K HN 0.177 8.396 8.250 -0.051 0.000 0.443 139 F N -1.179 118.829 119.950 0.096 0.000 2.449 139 F HA 0.403 nan 4.527 nan 0.000 0.344 139 F C -1.916 174.010 175.800 0.211 0.000 1.180 139 F CA -3.247 54.863 58.000 0.183 0.000 1.209 139 F CB 0.416 39.347 39.000 -0.114 0.000 1.440 139 F HN -0.688 7.674 8.300 0.103 0.000 0.526 140 P HA 0.230 nan 4.420 nan 0.000 0.272 140 P C -1.086 176.396 177.300 0.304 0.000 1.230 140 P CA -0.567 62.606 63.100 0.121 0.000 0.788 140 P CB 0.982 32.508 31.700 -0.291 0.000 0.949 141 C N -2.588 116.905 119.300 0.321 0.000 2.595 141 C HA 0.106 nan 4.460 nan 0.000 0.384 141 C C 1.763 176.910 174.990 0.263 0.000 1.289 141 C CA -1.223 57.962 59.018 0.277 0.000 2.372 141 C CB -0.381 27.483 27.740 0.206 0.000 2.593 141 C HN 0.600 9.035 8.230 0.342 0.000 0.639 142 G N 0.932 109.837 108.800 0.175 0.000 2.212 142 G HA2 -0.323 nan 3.960 nan 0.000 0.267 142 G HA3 -0.323 nan 3.960 nan 0.000 0.267 142 G C -1.060 173.906 174.900 0.110 0.000 1.002 142 G CA 1.035 46.202 45.100 0.112 0.000 0.729 142 G HN 0.537 8.927 8.290 0.166 0.000 0.517 143 R N -0.251 120.333 120.500 0.140 0.000 2.412 143 R HA 0.339 nan 4.340 nan 0.000 0.304 143 R C -2.313 173.948 176.300 -0.065 0.000 1.066 143 R CA -3.045 53.053 56.100 -0.002 0.000 0.923 143 R CB 1.647 31.915 30.300 -0.053 0.000 1.156 143 R HN -0.231 8.114 8.270 0.218 0.055 0.513 144 P HA 0.019 nan 4.420 nan 0.000 0.276 144 P C -0.874 176.412 177.300 -0.023 0.000 1.244 144 P CA -0.524 62.655 63.100 0.131 0.000 0.801 144 P CB 0.933 32.700 31.700 0.113 0.000 1.006 145 W N 2.334 123.683 121.300 0.082 0.000 1.978 145 W HA 0.139 nan 4.660 nan 0.000 0.373 145 W C -0.411 176.140 176.519 0.054 0.000 0.813 145 W CA -0.602 56.789 57.345 0.077 0.000 1.571 145 W CB -0.457 29.068 29.460 0.109 0.000 1.746 145 W HN 0.299 8.909 8.180 0.716 0.000 0.302 146 K N 0.000 120.456 120.400 0.093 0.000 2.780 146 K HA 0.000 nan 4.320 nan 0.000 0.191 146 K CA 0.000 56.332 56.287 0.074 0.000 0.838 146 K CB 0.000 32.517 32.500 0.029 0.000 1.064 146 K HN 0.000 8.204 8.250 -0.017 0.035 0.543