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 1h8a_1_C DATA FIRST_RESID 87 DATA SEQUENCE NPELNKGPWT KEEDQRVIEH VQKYGPKRWS DIAKHLKGRI GKQCRERWHN DATA SEQUENCE HLNPEVKKTS WTEEEDRIIY QAHKRLGNRW AEIAKLLPGR TDNAVKNHWN DATA SEQUENCE STMRR 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 87 N HA 0.000 nan 4.740 nan 0.000 0.220 87 N C 0.000 175.507 175.510 -0.006 0.000 1.280 87 N CA 0.000 53.049 53.050 -0.002 0.000 0.885 87 N CB 0.000 38.486 38.487 -0.001 0.000 1.341 88 P HA 0.061 nan 4.420 nan 0.000 0.237 88 P C -0.782 176.510 177.300 -0.013 0.000 1.178 88 P CA 1.115 64.209 63.100 -0.010 0.000 0.766 88 P CB 0.024 31.720 31.700 -0.008 0.000 0.876 89 E N 0.440 120.633 120.200 -0.012 0.000 2.511 89 E HA 0.326 4.676 4.350 0.000 0.000 0.214 89 E C -0.043 176.546 176.600 -0.018 0.000 1.062 89 E CA -0.145 56.246 56.400 -0.015 0.000 1.213 89 E CB -0.316 29.378 29.700 -0.010 0.000 1.214 89 E HN 0.255 nan 8.360 nan 0.000 0.441 90 L N 0.562 121.772 121.223 -0.022 0.000 2.436 90 L HA 0.488 4.828 4.340 0.000 0.000 0.268 90 L C -0.714 176.130 176.870 -0.043 0.000 0.974 90 L CA -1.252 53.572 54.840 -0.026 0.000 0.826 90 L CB 1.683 43.736 42.059 -0.011 0.000 1.291 90 L HN -0.054 nan 8.230 nan 0.000 0.406 91 N N 2.307 120.964 118.700 -0.072 0.000 2.408 91 N HA 0.252 4.992 4.740 0.000 0.000 0.257 91 N C -0.178 175.274 175.510 -0.098 0.000 1.064 91 N CA -0.107 52.874 53.050 -0.114 0.000 0.952 91 N CB 1.233 39.598 38.487 -0.203 0.000 1.093 91 N HN 0.524 nan 8.380 nan 0.000 0.490 92 K N 0.541 120.901 120.400 -0.067 0.000 2.676 92 K HA 0.283 4.603 4.320 0.000 0.000 0.205 92 K C 0.679 177.265 176.600 -0.024 0.000 1.084 92 K CA -0.451 55.821 56.287 -0.026 0.000 1.057 92 K CB 1.121 33.618 32.500 -0.004 0.000 0.791 92 K HN 0.522 nan 8.250 nan 0.000 0.484 93 G N 1.954 110.713 108.800 -0.068 0.000 2.945 93 G HA2 0.380 4.340 3.960 0.000 0.000 0.156 93 G HA3 0.380 4.340 3.960 0.000 0.000 0.156 93 G C -2.200 172.679 174.900 -0.035 0.000 1.375 93 G CA -0.431 44.641 45.100 -0.047 0.000 1.039 93 G HN 0.014 nan 8.290 nan 0.000 0.586 94 P HA 0.377 nan 4.420 nan 0.000 0.280 94 P C -1.741 175.547 177.300 -0.020 0.000 1.272 94 P CA -0.607 62.524 63.100 0.051 0.000 0.819 94 P CB 1.555 33.286 31.700 0.052 0.000 1.122 95 W N 0.474 121.786 121.300 0.020 0.000 2.376 95 W HA 0.338 4.998 4.660 -0.000 0.000 0.312 95 W C 0.709 177.256 176.519 0.046 0.000 1.060 95 W CA 0.001 57.371 57.345 0.041 0.000 1.221 95 W CB 1.218 30.713 29.460 0.057 0.000 1.281 95 W HN 0.291 nan 8.180 nan 0.000 0.456 96 T N 0.426 115.097 114.554 0.194 0.000 2.899 96 T HA 0.157 4.507 4.350 0.000 0.000 0.295 96 T C 1.192 176.003 174.700 0.186 0.000 1.033 96 T CA -0.638 61.549 62.100 0.144 0.000 1.084 96 T CB 1.267 70.181 68.868 0.077 0.000 0.979 96 T HN 0.320 nan 8.240 nan 0.000 0.532 97 K N 1.337 121.820 120.400 0.138 0.000 2.281 97 K HA -0.127 4.193 4.320 0.000 0.000 0.203 97 K C 1.885 178.562 176.600 0.129 0.000 1.046 97 K CA 1.231 57.595 56.287 0.129 0.000 0.938 97 K CB -0.339 32.214 32.500 0.089 0.000 0.737 97 K HN 0.761 nan 8.250 nan 0.000 0.458 98 E N 1.402 121.672 120.200 0.116 0.000 2.028 98 E HA -0.117 4.233 4.350 0.000 0.000 0.191 98 E C 1.790 178.478 176.600 0.146 0.000 0.988 98 E CA 1.296 57.759 56.400 0.104 0.000 0.799 98 E CB 0.044 29.788 29.700 0.074 0.000 0.755 98 E HN 0.332 nan 8.360 nan 0.000 0.447 99 E N 0.347 120.657 120.200 0.183 0.000 2.070 99 E HA -0.220 4.130 4.350 0.000 0.000 0.197 99 E C 1.800 178.620 176.600 0.366 0.000 1.004 99 E CA 1.323 57.883 56.400 0.267 0.000 0.805 99 E CB -0.155 29.714 29.700 0.282 0.000 0.744 99 E HN 0.330 nan 8.360 nan 0.000 0.451 100 D N 0.750 121.368 120.400 0.363 0.000 2.092 100 D HA -0.188 4.452 4.640 0.000 0.000 0.193 100 D C 2.051 178.489 176.300 0.230 0.000 0.994 100 D CA 1.228 55.401 54.000 0.288 0.000 0.828 100 D CB -0.279 40.648 40.800 0.212 0.000 0.963 100 D HN 0.222 nan 8.370 nan 0.000 0.450 101 Q N 0.266 120.173 119.800 0.178 0.000 2.152 101 Q HA -0.142 4.198 4.340 0.000 0.000 0.206 101 Q C 2.334 178.423 176.000 0.148 0.000 0.985 101 Q CA 1.182 57.068 55.803 0.140 0.000 0.863 101 Q CB -0.000 28.798 28.738 0.100 0.000 0.904 101 Q HN 0.239 nan 8.270 nan 0.000 0.422 102 R N -0.345 120.253 120.500 0.162 0.000 2.073 102 R HA -0.132 4.208 4.340 0.000 0.000 0.234 102 R C 2.324 178.747 176.300 0.205 0.000 1.134 102 R CA 1.542 57.735 56.100 0.154 0.000 0.952 102 R CB -0.433 29.960 30.300 0.155 0.000 0.850 102 R HN 0.131 nan 8.270 nan 0.000 0.433 103 V N 1.575 121.652 119.914 0.272 0.000 2.295 103 V HA -0.261 3.859 4.120 0.000 0.000 0.246 103 V C 2.310 178.579 176.094 0.292 0.000 1.049 103 V CA 1.808 64.310 62.300 0.337 0.000 1.024 103 V CB -0.465 31.607 31.823 0.414 0.000 0.648 103 V HN 0.286 nan 8.190 nan 0.000 0.447 104 I N 0.272 121.016 120.570 0.290 0.000 2.127 104 I HA -0.286 3.884 4.170 0.000 0.000 0.241 104 I C 2.680 178.869 176.117 0.119 0.000 1.075 104 I CA 2.133 63.603 61.300 0.284 0.000 1.334 104 I CB -0.505 37.643 38.000 0.247 0.000 1.040 104 I HN 0.389 nan 8.210 nan 0.000 0.405 105 E N 1.026 121.285 120.200 0.098 0.000 2.058 105 E HA -0.340 4.010 4.350 0.000 0.000 0.194 105 E C 2.104 178.691 176.600 -0.022 0.000 0.997 105 E CA 2.043 58.460 56.400 0.028 0.000 0.801 105 E CB -0.428 29.291 29.700 0.032 0.000 0.746 105 E HN 0.549 nan 8.360 nan 0.000 0.450 106 H N -0.397 118.635 119.070 -0.063 0.000 2.353 106 H HA -0.090 4.466 4.556 0.000 0.000 0.298 106 H C 1.853 177.040 175.328 -0.235 0.000 1.103 106 H CA 2.224 58.207 56.048 -0.107 0.000 1.293 106 H CB -0.318 29.431 29.762 -0.022 0.000 1.372 106 H HN 0.131 nan 8.280 nan 0.000 0.501 107 V N 0.631 120.276 119.914 -0.448 0.000 2.626 107 V HA -0.211 3.909 4.120 0.000 0.000 0.252 107 V C 2.182 178.006 176.094 -0.449 0.000 1.067 107 V CA 2.028 63.909 62.300 -0.699 0.000 1.081 107 V CB -0.441 30.718 31.823 -1.107 0.000 0.686 107 V HN 0.550 nan 8.190 nan 0.000 0.468 108 Q N -0.369 119.266 119.800 -0.276 0.000 2.269 108 Q HA -0.108 4.232 4.340 0.000 0.000 0.201 108 Q C 2.190 178.049 176.000 -0.236 0.000 0.946 108 Q CA 0.820 56.512 55.803 -0.184 0.000 0.877 108 Q CB 0.040 28.721 28.738 -0.095 0.000 0.963 108 Q HN 0.589 nan 8.270 nan 0.000 0.472 109 K N 0.081 120.282 120.400 -0.332 0.000 1.975 109 K HA -0.114 4.206 4.320 0.000 0.000 0.210 109 K C 1.326 177.604 176.600 -0.537 0.000 1.041 109 K CA 1.287 57.290 56.287 -0.474 0.000 0.942 109 K CB 0.119 32.248 32.500 -0.618 0.000 0.729 109 K HN 0.092 nan 8.250 nan 0.000 0.439 110 Y N -0.985 119.104 120.300 -0.351 0.000 2.522 110 Y HA 0.297 4.847 4.550 0.000 0.000 0.277 110 Y C 1.019 176.689 175.900 -0.383 0.000 1.104 110 Y CA 0.462 58.358 58.100 -0.340 0.000 1.260 110 Y CB 0.848 39.085 38.460 -0.371 0.000 1.151 110 Y HN 0.409 nan 8.280 nan 0.000 0.539 111 G N 0.154 108.714 108.800 -0.401 0.000 2.384 111 G HA2 -0.085 3.875 3.960 0.000 0.000 0.668 111 G HA3 -0.085 3.875 3.960 0.000 0.000 0.668 111 G C -2.687 171.826 174.900 -0.646 0.000 1.280 111 G CA -0.766 44.090 45.100 -0.408 0.000 0.992 111 G HN -0.152 nan 8.290 nan 0.000 0.512 112 P HA 0.206 nan 4.420 nan 0.000 0.238 112 P C -0.185 176.836 177.300 -0.465 0.000 1.714 112 P CA 0.690 63.479 63.100 -0.519 0.000 0.908 112 P CB -0.616 31.088 31.700 0.007 0.000 1.893 113 K N -0.105 119.793 120.400 -0.837 0.000 2.318 113 K HA 0.469 4.789 4.320 0.000 0.000 0.265 113 K C 0.198 176.416 176.600 -0.636 0.000 1.055 113 K CA -1.179 54.768 56.287 -0.566 0.000 0.896 113 K CB 1.154 33.507 32.500 -0.246 0.000 1.479 113 K HN -0.256 nan 8.250 nan 0.000 0.449 114 R N 0.061 120.393 120.500 -0.280 0.000 3.405 114 R HA -0.209 4.131 4.340 0.000 0.000 0.258 114 R C -0.177 176.090 176.300 -0.055 0.000 1.030 114 R CA 0.741 56.757 56.100 -0.140 0.000 0.691 114 R CB -1.979 28.206 30.300 -0.192 0.000 1.093 114 R HN 0.627 nan 8.270 nan 0.000 0.448 115 W N -0.206 121.168 121.300 0.123 0.000 2.389 115 W HA -0.200 4.460 4.660 0.000 0.000 0.267 115 W C 2.171 178.697 176.519 0.011 0.000 1.219 115 W CA 1.276 58.684 57.345 0.105 0.000 1.189 115 W CB -0.123 29.398 29.460 0.102 0.000 1.129 115 W HN 0.208 nan 8.180 nan 0.000 0.581 116 S N 0.307 116.099 115.700 0.152 0.000 2.335 116 S HA -0.204 4.266 4.470 0.000 0.000 0.216 116 S C 1.349 175.917 174.600 -0.052 0.000 1.032 116 S CA 1.483 59.717 58.200 0.056 0.000 1.000 116 S CB -0.779 62.435 63.200 0.025 0.000 0.928 116 S HN 0.186 nan 8.310 nan 0.000 0.434 117 D N 1.596 121.931 120.400 -0.108 0.000 2.355 117 D HA -0.170 4.470 4.640 0.000 0.000 0.192 117 D C 1.742 177.863 176.300 -0.299 0.000 1.014 117 D CA 1.132 55.017 54.000 -0.192 0.000 0.862 117 D CB -0.637 40.091 40.800 -0.120 0.000 0.986 117 D HN 0.175 nan 8.370 nan 0.000 0.456 118 I N 0.796 121.130 120.570 -0.394 0.000 2.264 118 I HA -0.243 3.927 4.170 0.000 0.000 0.248 118 I C 2.115 178.193 176.117 -0.065 0.000 1.111 118 I CA 1.344 62.485 61.300 -0.265 0.000 1.382 118 I CB -0.862 36.749 38.000 -0.649 0.000 1.060 118 I HN -0.063 nan 8.210 nan 0.000 0.418 119 A N 0.484 123.281 122.820 -0.037 0.000 1.972 119 A HA -0.238 4.082 4.320 0.000 0.000 0.219 119 A C 2.142 179.713 177.584 -0.022 0.000 1.169 119 A CA 1.600 53.662 52.037 0.042 0.000 0.635 119 A CB -0.416 18.637 19.000 0.087 0.000 0.810 119 A HN 0.323 nan 8.150 nan 0.000 0.446 120 K N -0.265 120.059 120.400 -0.126 0.000 2.026 120 K HA -0.108 4.212 4.320 0.000 0.000 0.208 120 K C 1.888 178.413 176.600 -0.125 0.000 1.048 120 K CA 1.682 57.871 56.287 -0.163 0.000 0.929 120 K CB -0.582 31.758 32.500 -0.266 0.000 0.713 120 K HN 0.646 nan 8.250 nan 0.000 0.439 121 H N 0.348 119.418 119.070 -0.000 0.000 2.387 121 H HA -0.058 4.498 4.556 -0.000 0.000 0.299 121 H C 0.575 175.907 175.328 0.008 0.000 1.099 121 H CA 0.728 56.780 56.048 0.006 0.000 1.315 121 H CB -0.573 29.196 29.762 0.011 0.000 1.380 121 H HN 0.086 nan 8.280 nan 0.000 0.513 122 L N 1.558 122.851 121.223 0.118 0.000 2.452 122 L HA 0.089 4.429 4.340 0.000 0.000 0.267 122 L C 0.555 177.433 176.870 0.014 0.000 1.188 122 L CA 0.102 54.978 54.840 0.061 0.000 0.821 122 L CB 0.522 42.615 42.059 0.057 0.000 1.102 122 L HN -0.029 nan 8.230 nan 0.000 0.470 123 K N 1.112 121.503 120.400 -0.015 0.000 2.240 123 K HA 0.398 4.718 4.320 0.000 0.000 0.271 123 K C 0.611 177.177 176.600 -0.057 0.000 1.018 123 K CA 0.047 56.318 56.287 -0.028 0.000 0.874 123 K CB 1.450 33.936 32.500 -0.023 0.000 1.098 123 K HN 0.860 nan 8.250 nan 0.000 0.458 124 G N 2.896 111.669 108.800 -0.045 0.000 2.143 124 G HA2 -0.299 3.661 3.960 0.000 0.000 0.248 124 G HA3 -0.299 3.661 3.960 0.000 0.000 0.248 124 G C -0.207 174.654 174.900 -0.065 0.000 0.991 124 G CA -0.040 45.028 45.100 -0.054 0.000 0.689 124 G HN 0.572 nan 8.290 nan 0.000 0.522 125 R N -0.270 120.199 120.500 -0.052 0.000 2.628 125 R HA 0.680 5.020 4.340 0.000 0.000 0.288 125 R C 0.584 176.903 176.300 0.032 0.000 0.980 125 R CA -0.724 55.357 56.100 -0.031 0.000 0.891 125 R CB 1.722 31.966 30.300 -0.093 0.000 1.188 125 R HN 0.473 nan 8.270 nan 0.000 0.450 126 I N -1.542 119.067 120.570 0.064 0.000 2.793 126 I HA 0.517 4.687 4.170 0.000 0.000 0.313 126 I C 1.212 177.410 176.117 0.135 0.000 0.998 126 I CA -0.565 60.782 61.300 0.078 0.000 1.140 126 I CB 1.507 39.543 38.000 0.060 0.000 1.327 126 I HN 0.647 nan 8.210 nan 0.000 0.491 127 G N 1.948 110.835 108.800 0.145 0.000 2.513 127 G HA2 -0.317 3.643 3.960 0.000 0.000 0.219 127 G HA3 -0.317 3.643 3.960 0.000 0.000 0.219 127 G C 1.434 176.438 174.900 0.174 0.000 1.160 127 G CA 1.302 46.542 45.100 0.234 0.000 0.767 127 G HN 0.874 nan 8.290 nan 0.000 0.571 128 K N 0.053 120.509 120.400 0.094 0.000 2.089 128 K HA -0.234 4.086 4.320 0.000 0.000 0.210 128 K C 2.690 179.287 176.600 -0.005 0.000 1.048 128 K CA 1.946 58.237 56.287 0.006 0.000 0.926 128 K CB -0.196 32.317 32.500 0.023 0.000 0.714 128 K HN 0.484 nan 8.250 nan 0.000 0.448 129 Q N -0.321 119.541 119.800 0.105 0.000 2.020 129 Q HA -0.180 4.160 4.340 0.000 0.000 0.202 129 Q C 2.438 178.557 176.000 0.199 0.000 0.982 129 Q CA 1.767 57.694 55.803 0.208 0.000 0.838 129 Q CB -0.194 28.756 28.738 0.353 0.000 0.899 129 Q HN 0.450 nan 8.270 nan 0.000 0.423 130 C N 0.475 119.944 119.300 0.282 0.000 2.413 130 C HA -0.166 4.294 4.460 0.000 0.000 0.276 130 C C 2.677 177.586 174.990 -0.135 0.000 1.248 130 C CA 0.910 60.094 59.018 0.276 0.000 1.742 130 C CB -1.008 27.029 27.740 0.494 0.000 2.017 130 C HN 0.481 nan 8.230 nan 0.000 0.481 131 R N 1.056 121.221 120.500 -0.559 0.000 2.073 131 R HA -0.169 4.171 4.340 0.000 0.000 0.234 131 R C 2.194 178.197 176.300 -0.494 0.000 1.134 131 R CA 1.878 57.137 56.100 -1.402 0.000 0.952 131 R CB -0.403 29.044 30.300 -1.422 0.000 0.850 131 R HN 0.634 nan 8.270 nan 0.000 0.433 132 E N -0.101 119.934 120.200 -0.274 0.000 2.031 132 E HA -0.260 4.090 4.350 0.000 0.000 0.193 132 E C 2.094 178.608 176.600 -0.143 0.000 0.994 132 E CA 1.268 57.584 56.400 -0.141 0.000 0.800 132 E CB -0.048 29.600 29.700 -0.087 0.000 0.752 132 E HN 0.084 nan 8.360 nan 0.000 0.447 133 R N 0.826 121.170 120.500 -0.260 0.000 2.103 133 R HA -0.193 4.147 4.340 0.000 0.000 0.242 133 R C 2.036 178.204 176.300 -0.219 0.000 1.142 133 R CA 2.044 57.870 56.100 -0.457 0.000 0.960 133 R CB -1.014 28.587 30.300 -1.165 0.000 0.858 133 R HN 0.524 nan 8.270 nan 0.000 0.439 134 W N 0.526 121.671 121.300 -0.259 0.000 2.381 134 W HA -0.193 4.467 4.660 0.000 0.000 0.321 134 W C 1.501 177.948 176.519 -0.120 0.000 1.196 134 W CA 1.968 59.237 57.345 -0.126 0.000 1.304 134 W CB -0.986 28.486 29.460 0.020 0.000 1.166 134 W HN 0.274 nan 8.180 nan 0.000 0.473 135 H N 0.243 119.259 119.070 -0.090 0.000 2.426 135 H HA -0.164 4.392 4.556 -0.000 0.000 0.298 135 H C 1.906 177.107 175.328 -0.211 0.000 1.107 135 H CA 2.734 58.691 56.048 -0.151 0.000 1.298 135 H CB -0.347 29.419 29.762 0.007 0.000 1.377 135 H HN 0.355 nan 8.280 nan 0.000 0.519 136 N N -2.228 116.429 118.700 -0.071 0.000 2.432 136 N HA -0.056 4.684 4.740 0.000 0.000 0.174 136 N C 1.173 176.641 175.510 -0.071 0.000 1.037 136 N CA 0.475 53.484 53.050 -0.068 0.000 0.892 136 N CB 0.407 38.865 38.487 -0.049 0.000 1.049 136 N HN 0.257 nan 8.380 nan 0.000 0.442 137 H N -0.036 118.875 119.070 -0.265 0.000 2.381 137 H HA 0.322 4.878 4.556 0.000 0.000 0.252 137 H C 1.478 176.619 175.328 -0.311 0.000 0.920 137 H CA 0.218 56.112 56.048 -0.257 0.000 1.100 137 H CB 0.176 29.803 29.762 -0.224 0.000 1.435 137 H HN -0.091 nan 8.280 nan 0.000 0.454 138 L N 0.649 121.647 121.223 -0.375 0.000 2.478 138 L HA 0.013 4.353 4.340 0.000 0.000 0.223 138 L C 0.896 177.265 176.870 -0.836 0.000 1.140 138 L CA 0.162 54.739 54.840 -0.437 0.000 0.842 138 L CB -0.457 41.556 42.059 -0.076 0.000 0.953 138 L HN 0.256 nan 8.230 nan 0.000 0.452 139 N N 1.277 119.245 118.700 -1.220 0.000 2.492 139 N HA 0.028 4.768 4.740 0.000 0.000 0.260 139 N C -1.834 173.289 175.510 -0.644 0.000 1.215 139 N CA -1.083 51.134 53.050 -1.387 0.000 0.923 139 N CB 1.867 39.653 38.487 -1.167 0.000 1.092 139 N HN -0.174 nan 8.380 nan 0.000 0.448 140 P HA 0.024 nan 4.420 nan 0.000 0.218 140 P C 0.412 177.600 177.300 -0.187 0.000 1.152 140 P CA 1.118 64.082 63.100 -0.226 0.000 0.826 140 P CB 0.320 31.956 31.700 -0.108 0.000 0.790 141 E N -0.471 119.628 120.200 -0.169 0.000 2.338 141 E HA -0.039 4.311 4.350 0.000 0.000 0.197 141 E C 0.582 177.095 176.600 -0.145 0.000 1.007 141 E CA 0.102 56.429 56.400 -0.122 0.000 0.849 141 E CB -0.219 29.437 29.700 -0.073 0.000 0.774 141 E HN 0.028 nan 8.360 nan 0.000 0.506 142 V N 2.965 122.757 119.914 -0.203 0.000 2.425 142 V HA -0.040 4.080 4.120 0.000 0.000 0.276 142 V C -0.031 175.949 176.094 -0.189 0.000 1.017 142 V CA 0.019 62.204 62.300 -0.192 0.000 1.062 142 V CB -0.111 31.575 31.823 -0.228 0.000 0.997 142 V HN 0.041 nan 8.190 nan 0.000 0.476 143 K N 5.837 126.128 120.400 -0.182 0.000 2.355 143 K HA 0.227 4.547 4.320 0.000 0.000 0.270 143 K C 0.232 176.697 176.600 -0.225 0.000 1.003 143 K CA -0.022 56.147 56.287 -0.197 0.000 0.957 143 K CB 0.743 33.114 32.500 -0.215 0.000 0.939 143 K HN 0.630 nan 8.250 nan 0.000 0.482 144 K N 1.330 121.609 120.400 -0.202 0.000 2.676 144 K HA 0.115 4.435 4.320 0.000 0.000 0.205 144 K C -0.406 176.078 176.600 -0.193 0.000 1.084 144 K CA -0.090 56.085 56.287 -0.186 0.000 1.057 144 K CB 1.090 33.512 32.500 -0.131 0.000 0.791 144 K HN 0.517 nan 8.250 nan 0.000 0.484 145 T N 0.687 115.097 114.554 -0.241 0.000 2.824 145 T HA 0.177 4.527 4.350 0.000 0.000 0.277 145 T C 0.578 175.102 174.700 -0.293 0.000 0.975 145 T CA -0.424 61.547 62.100 -0.217 0.000 0.966 145 T CB 1.253 70.006 68.868 -0.192 0.000 1.054 145 T HN -0.033 nan 8.240 nan 0.000 0.533 146 S N -0.092 115.491 115.700 -0.195 0.000 2.593 146 S HA 0.164 4.634 4.470 0.000 0.000 0.269 146 S C -0.490 173.987 174.600 -0.206 0.000 1.334 146 S CA -0.643 57.462 58.200 -0.158 0.000 1.015 146 S CB 0.100 63.280 63.200 -0.035 0.000 0.912 146 S HN 0.522 nan 8.310 nan 0.000 0.541 147 W N 2.556 123.771 121.300 -0.141 0.000 2.446 147 W HA 0.223 4.883 4.660 -0.000 0.000 0.316 147 W C 1.310 177.792 176.519 -0.061 0.000 1.376 147 W CA -0.458 56.779 57.345 -0.180 0.000 1.300 147 W CB -0.318 28.876 29.460 -0.444 0.000 1.351 147 W HN 0.636 nan 8.180 nan 0.000 0.530 148 T N -0.590 114.055 114.554 0.152 0.000 2.860 148 T HA 0.011 4.361 4.350 0.000 0.000 0.299 148 T C 1.106 175.905 174.700 0.165 0.000 1.045 148 T CA -0.405 61.766 62.100 0.119 0.000 1.071 148 T CB 1.401 70.311 68.868 0.070 0.000 0.985 148 T HN 0.517 nan 8.240 nan 0.000 0.537 149 E N 0.315 120.591 120.200 0.127 0.000 2.085 149 E HA -0.203 4.147 4.350 0.000 0.000 0.194 149 E C 1.982 178.665 176.600 0.139 0.000 0.994 149 E CA 1.501 57.979 56.400 0.130 0.000 0.801 149 E CB -0.315 29.442 29.700 0.096 0.000 0.743 149 E HN 0.772 nan 8.360 nan 0.000 0.453 150 E N 0.528 120.799 120.200 0.119 0.000 2.110 150 E HA -0.213 4.137 4.350 0.000 0.000 0.193 150 E C 1.840 178.526 176.600 0.144 0.000 0.988 150 E CA 1.151 57.620 56.400 0.115 0.000 0.804 150 E CB -0.037 29.715 29.700 0.087 0.000 0.745 150 E HN 0.457 nan 8.360 nan 0.000 0.458 151 E N 0.243 120.548 120.200 0.175 0.000 2.110 151 E HA -0.169 4.181 4.350 0.000 0.000 0.193 151 E C 1.808 178.540 176.600 0.220 0.000 0.988 151 E CA 1.091 57.631 56.400 0.232 0.000 0.804 151 E CB 0.059 29.970 29.700 0.353 0.000 0.745 151 E HN 0.270 nan 8.360 nan 0.000 0.458 152 D N 0.345 120.868 120.400 0.204 0.000 2.084 152 D HA -0.152 4.488 4.640 0.000 0.000 0.194 152 D C 1.980 178.367 176.300 0.146 0.000 0.990 152 D CA 0.920 54.989 54.000 0.114 0.000 0.826 152 D CB -0.171 40.720 40.800 0.151 0.000 0.971 152 D HN 0.110 nan 8.370 nan 0.000 0.453 153 R N 0.443 121.079 120.500 0.227 0.000 2.122 153 R HA -0.167 4.173 4.340 0.000 0.000 0.236 153 R C 2.660 179.092 176.300 0.221 0.000 1.129 153 R CA 1.198 57.452 56.100 0.256 0.000 0.925 153 R CB -0.595 29.810 30.300 0.175 0.000 0.850 153 R HN 0.247 nan 8.270 nan 0.000 0.431 154 I N 0.679 121.348 120.570 0.165 0.000 2.185 154 I HA -0.350 3.820 4.170 0.000 0.000 0.246 154 I C 2.389 178.593 176.117 0.144 0.000 1.088 154 I CA 1.570 62.955 61.300 0.142 0.000 1.347 154 I CB -0.438 37.640 38.000 0.130 0.000 1.041 154 I HN 0.222 nan 8.210 nan 0.000 0.415 155 I N -0.651 119.997 120.570 0.130 0.000 2.226 155 I HA -0.306 3.864 4.170 0.000 0.000 0.245 155 I C 2.546 178.760 176.117 0.161 0.000 1.100 155 I CA 1.573 62.938 61.300 0.108 0.000 1.374 155 I CB -0.491 37.533 38.000 0.039 0.000 1.057 155 I HN 0.124 nan 8.210 nan 0.000 0.413 156 Y N 0.902 121.347 120.300 0.241 0.000 2.089 156 Y HA -0.314 4.236 4.550 -0.000 0.000 0.282 156 Y C 2.810 178.813 175.900 0.172 0.000 1.139 156 Y CA 1.725 59.980 58.100 0.259 0.000 1.123 156 Y CB -0.989 37.581 38.460 0.182 0.000 0.980 156 Y HN 0.134 nan 8.280 nan 0.000 0.493 157 Q N 0.373 120.353 119.800 0.301 0.000 2.029 157 Q HA -0.233 4.107 4.340 0.000 0.000 0.209 157 Q C 2.363 178.438 176.000 0.125 0.000 0.999 157 Q CA 2.412 58.321 55.803 0.176 0.000 0.857 157 Q CB -0.821 27.997 28.738 0.135 0.000 0.926 157 Q HN 0.419 nan 8.270 nan 0.000 0.415 158 A N -0.100 122.784 122.820 0.106 0.000 1.858 158 A HA -0.246 4.074 4.320 0.000 0.000 0.216 158 A C 2.245 179.818 177.584 -0.020 0.000 1.190 158 A CA 1.836 53.895 52.037 0.037 0.000 0.617 158 A CB -1.225 17.797 19.000 0.036 0.000 0.827 158 A HN 0.701 nan 8.150 nan 0.000 0.443 159 H N -0.048 118.954 119.070 -0.113 0.000 2.387 159 H HA -0.068 4.488 4.556 0.000 0.000 0.299 159 H C 0.910 176.126 175.328 -0.187 0.000 1.090 159 H CA 1.880 57.748 56.048 -0.299 0.000 1.332 159 H CB -0.009 29.361 29.762 -0.653 0.000 1.386 159 H HN 0.296 nan 8.280 nan 0.000 0.516 160 K N 0.534 121.040 120.400 0.177 0.000 3.165 160 K HA 0.047 4.367 4.320 0.000 0.000 0.270 160 K C 1.216 177.842 176.600 0.043 0.000 1.111 160 K CA -0.008 56.372 56.287 0.155 0.000 1.216 160 K CB -0.302 32.312 32.500 0.189 0.000 1.229 160 K HN 0.359 nan 8.250 nan 0.000 0.435 161 R N -1.217 119.258 120.500 -0.041 0.000 2.834 161 R HA 0.197 4.537 4.340 0.000 0.000 0.129 161 R C 0.499 176.724 176.300 -0.124 0.000 0.870 161 R CA 0.179 56.244 56.100 -0.058 0.000 1.989 161 R CB 0.117 30.399 30.300 -0.031 0.000 1.647 161 R HN 0.288 nan 8.270 nan 0.000 0.512 162 L N 0.236 121.331 121.223 -0.213 0.000 2.609 162 L HA 0.463 4.803 4.340 0.000 0.000 0.230 162 L C 1.015 177.622 176.870 -0.438 0.000 1.064 162 L CA 0.428 55.102 54.840 -0.277 0.000 0.873 162 L CB 1.012 42.913 42.059 -0.263 0.000 1.139 162 L HN 0.477 nan 8.230 nan 0.000 0.490 163 G N 0.972 109.366 108.800 -0.676 0.000 2.542 163 G HA2 -0.290 3.670 3.960 0.000 0.000 0.235 163 G HA3 -0.290 3.670 3.960 0.000 0.000 0.235 163 G C -0.162 173.890 174.900 -1.414 0.000 1.286 163 G CA -0.088 44.427 45.100 -0.976 0.000 0.904 163 G HN 0.219 nan 8.290 nan 0.000 0.577 164 N N 1.700 119.709 118.700 -1.152 0.000 2.747 164 N HA 0.091 4.831 4.740 0.000 0.000 0.252 164 N C 0.686 175.302 175.510 -1.490 0.000 1.352 164 N CA 0.311 52.412 53.050 -1.582 0.000 0.960 164 N CB -0.131 37.836 38.487 -0.866 0.000 1.303 164 N HN 0.360 nan 8.380 nan 0.000 0.518 165 R N 0.059 119.931 120.500 -1.046 0.000 3.657 165 R HA 0.070 4.410 4.340 0.000 0.000 0.220 165 R C 0.613 176.664 176.300 -0.415 0.000 1.548 165 R CA -0.246 55.501 56.100 -0.589 0.000 1.465 165 R CB -0.682 29.395 30.300 -0.372 0.000 1.330 165 R HN 0.478 nan 8.270 nan 0.000 0.707 166 W N 1.078 122.314 121.300 -0.107 0.000 2.329 166 W HA -0.253 4.407 4.660 0.000 0.000 0.324 166 W C 2.266 178.768 176.519 -0.029 0.000 1.222 166 W CA 0.919 58.227 57.345 -0.061 0.000 1.270 166 W CB -0.365 29.076 29.460 -0.031 0.000 1.167 166 W HN 0.470 nan 8.180 nan 0.000 0.467 167 A N 0.414 123.356 122.820 0.202 0.000 1.986 167 A HA -0.312 4.008 4.320 0.000 0.000 0.220 167 A C 1.789 179.416 177.584 0.073 0.000 1.171 167 A CA 2.316 54.423 52.037 0.116 0.000 0.640 167 A CB -0.824 18.218 19.000 0.070 0.000 0.811 167 A HN 0.377 nan 8.150 nan 0.000 0.451 168 E N 0.201 120.417 120.200 0.025 0.000 2.028 168 E HA -0.087 4.263 4.350 0.000 0.000 0.190 168 E C 1.723 178.336 176.600 0.023 0.000 0.984 168 E CA 1.387 57.786 56.400 -0.002 0.000 0.800 168 E CB -0.368 29.294 29.700 -0.063 0.000 0.758 168 E HN 0.626 nan 8.360 nan 0.000 0.448 169 I N 0.586 121.176 120.570 0.034 0.000 2.454 169 I HA -0.222 3.948 4.170 0.000 0.000 0.254 169 I C 2.223 178.411 176.117 0.118 0.000 1.156 169 I CA 0.902 62.245 61.300 0.071 0.000 1.433 169 I CB -0.394 37.668 38.000 0.104 0.000 1.082 169 I HN 0.162 nan 8.210 nan 0.000 0.432 170 A N 0.726 123.629 122.820 0.139 0.000 2.125 170 A HA -0.173 4.147 4.320 0.000 0.000 0.219 170 A C 2.212 179.857 177.584 0.102 0.000 1.156 170 A CA 1.281 53.402 52.037 0.140 0.000 0.671 170 A CB -0.388 18.697 19.000 0.141 0.000 0.794 170 A HN 0.352 nan 8.150 nan 0.000 0.459 171 K N -0.624 119.824 120.400 0.079 0.000 2.432 171 K HA 0.171 4.491 4.320 0.000 0.000 0.196 171 K C 0.948 177.583 176.600 0.059 0.000 1.038 171 K CA 0.513 56.836 56.287 0.061 0.000 0.986 171 K CB -0.067 32.461 32.500 0.046 0.000 0.782 171 K HN 0.479 nan 8.250 nan 0.000 0.485 172 L N 0.480 121.745 121.223 0.070 0.000 2.640 172 L HA 0.168 4.508 4.340 0.000 0.000 0.230 172 L C 0.210 177.131 176.870 0.086 0.000 1.123 172 L CA 0.059 54.941 54.840 0.069 0.000 0.900 172 L CB 0.348 42.448 42.059 0.069 0.000 1.146 172 L HN 0.027 nan 8.230 nan 0.000 0.484 173 L N 1.487 122.770 121.223 0.100 0.000 2.408 173 L HA 0.385 4.725 4.340 0.000 0.000 0.257 173 L C -2.392 174.519 176.870 0.067 0.000 1.053 173 L CA -1.679 53.228 54.840 0.112 0.000 0.922 173 L CB 1.034 43.209 42.059 0.193 0.000 1.261 173 L HN -0.214 nan 8.230 nan 0.000 0.458 174 P HA 0.110 nan 4.420 nan 0.000 0.263 174 P C 0.960 178.246 177.300 -0.023 0.000 1.195 174 P CA 0.716 63.824 63.100 0.012 0.000 0.762 174 P CB 1.016 32.721 31.700 0.009 0.000 0.799 175 G N 2.177 110.956 108.800 -0.035 0.000 2.217 175 G HA2 -0.196 3.764 3.960 0.000 0.000 0.246 175 G HA3 -0.196 3.764 3.960 0.000 0.000 0.246 175 G C 0.204 175.039 174.900 -0.110 0.000 0.990 175 G CA -0.438 44.612 45.100 -0.083 0.000 0.627 175 G HN 0.498 nan 8.290 nan 0.000 0.522 176 R N 0.631 121.094 120.500 -0.063 0.000 2.540 176 R HA 0.702 5.042 4.340 0.000 0.000 0.287 176 R C -0.051 176.276 176.300 0.044 0.000 0.980 176 R CA -0.177 55.899 56.100 -0.040 0.000 0.966 176 R CB 1.192 31.524 30.300 0.054 0.000 1.106 176 R HN 0.186 nan 8.270 nan 0.000 0.480 177 T N 0.122 114.709 114.554 0.055 0.000 2.927 177 T HA 0.054 4.404 4.350 0.000 0.000 0.281 177 T C 1.148 175.913 174.700 0.108 0.000 0.998 177 T CA -0.645 61.498 62.100 0.072 0.000 1.019 177 T CB 0.713 69.605 68.868 0.039 0.000 1.061 177 T HN 0.612 nan 8.240 nan 0.000 0.518 178 D N 2.453 122.914 120.400 0.101 0.000 2.123 178 D HA -0.177 4.463 4.640 0.000 0.000 0.196 178 D C 1.581 177.901 176.300 0.033 0.000 0.992 178 D CA 1.486 55.561 54.000 0.125 0.000 0.833 178 D CB -0.574 40.309 40.800 0.139 0.000 0.954 178 D HN 0.539 nan 8.370 nan 0.000 0.455 179 N N 0.787 119.488 118.700 0.001 0.000 2.223 179 N HA -0.080 4.660 4.740 0.000 0.000 0.185 179 N C 1.811 177.287 175.510 -0.058 0.000 1.016 179 N CA 1.967 54.976 53.050 -0.067 0.000 0.863 179 N CB -0.300 38.166 38.487 -0.035 0.000 0.983 179 N HN 0.285 nan 8.380 nan 0.000 0.429 180 A N -0.344 122.510 122.820 0.057 0.000 1.930 180 A HA -0.030 4.290 4.320 0.000 0.000 0.217 180 A C 2.288 180.016 177.584 0.240 0.000 1.175 180 A CA 1.317 53.479 52.037 0.208 0.000 0.627 180 A CB -0.623 18.543 19.000 0.277 0.000 0.815 180 A HN 0.165 nan 8.150 nan 0.000 0.443 181 V N 0.316 120.302 119.914 0.120 0.000 2.307 181 V HA -0.237 3.883 4.120 0.000 0.000 0.245 181 V C 2.494 178.343 176.094 -0.409 0.000 1.045 181 V CA 2.195 64.468 62.300 -0.044 0.000 1.024 181 V CB -0.678 31.219 31.823 0.123 0.000 0.651 181 V HN 0.624 nan 8.190 nan 0.000 0.449 182 K N 0.406 120.330 120.400 -0.792 0.000 2.020 182 K HA -0.253 4.067 4.320 0.000 0.000 0.212 182 K C 2.114 178.368 176.600 -0.577 0.000 1.050 182 K CA 2.035 57.483 56.287 -1.398 0.000 0.929 182 K CB -0.277 31.439 32.500 -1.306 0.000 0.714 182 K HN 0.425 nan 8.250 nan 0.000 0.443 183 N N 0.343 118.862 118.700 -0.303 0.000 2.104 183 N HA -0.195 4.545 4.740 0.000 0.000 0.190 183 N C 1.829 177.277 175.510 -0.104 0.000 1.024 183 N CA 1.329 54.298 53.050 -0.135 0.000 0.853 183 N CB -0.627 37.838 38.487 -0.037 0.000 1.008 183 N HN 0.383 nan 8.380 nan 0.000 0.424 184 H N -0.211 118.694 119.070 -0.274 0.000 2.389 184 H HA -0.099 4.457 4.556 -0.000 0.000 0.299 184 H C 1.905 177.015 175.328 -0.363 0.000 1.081 184 H CA 1.456 57.234 56.048 -0.450 0.000 1.345 184 H CB -0.305 28.807 29.762 -1.083 0.000 1.393 184 H HN 0.377 nan 8.280 nan 0.000 0.520 185 W N 0.983 121.983 121.300 -0.499 0.000 2.443 185 W HA -0.080 4.580 4.660 0.000 0.000 0.296 185 W C 0.906 177.258 176.519 -0.280 0.000 1.202 185 W CA 0.977 58.069 57.345 -0.421 0.000 1.312 185 W CB -0.204 29.115 29.460 -0.236 0.000 1.120 185 W HN 0.202 nan 8.180 nan 0.000 0.536 186 N N 0.598 119.249 118.700 -0.083 0.000 2.459 186 N HA -0.121 4.619 4.740 0.000 0.000 0.181 186 N C 1.777 177.189 175.510 -0.164 0.000 1.046 186 N CA 1.676 54.679 53.050 -0.078 0.000 0.904 186 N CB -0.087 38.411 38.487 0.017 0.000 0.964 186 N HN 0.257 nan 8.380 nan 0.000 0.444 187 S N -0.766 114.815 115.700 -0.199 0.000 2.650 187 S HA 0.103 4.573 4.470 0.000 0.000 0.182 187 S C 1.908 176.370 174.600 -0.231 0.000 0.832 187 S CA 0.542 58.644 58.200 -0.165 0.000 0.860 187 S CB -0.665 62.476 63.200 -0.098 0.000 0.818 187 S HN 0.024 nan 8.310 nan 0.000 0.600 188 T N 3.495 117.887 114.554 -0.270 0.000 2.520 188 T HA -0.029 4.321 4.350 0.000 0.000 0.258 188 T C 1.983 176.435 174.700 -0.414 0.000 1.125 188 T CA 1.961 63.880 62.100 -0.303 0.000 1.206 188 T CB -0.806 67.868 68.868 -0.325 0.000 0.864 188 T HN 0.314 nan 8.240 nan 0.000 0.400 189 M N 0.611 119.817 119.600 -0.657 0.000 2.337 189 M HA -0.113 4.367 4.480 0.000 0.000 0.261 189 M C 2.398 178.250 176.300 -0.747 0.000 1.067 189 M CA 1.197 56.079 55.300 -0.697 0.000 1.074 189 M CB -0.367 31.636 32.600 -0.994 0.000 1.395 189 M HN -0.006 nan 8.290 nan 0.000 0.431 190 R N 0.840 120.903 120.500 -0.729 0.000 2.120 190 R HA 0.037 4.377 4.340 0.000 0.000 0.234 190 R C 0.544 176.630 176.300 -0.356 0.000 1.123 190 R CA 1.257 56.989 56.100 -0.613 0.000 0.975 190 R CB 0.060 30.115 30.300 -0.409 0.000 0.866 190 R HN 0.320 nan 8.270 nan 0.000 0.446 191 R N 0.000 120.334 120.500 -0.277 0.000 2.786 191 R HA 0.000 4.340 4.340 0.000 0.000 0.208 191 R CA 0.000 55.995 56.100 -0.175 0.000 0.921 191 R CB 0.000 30.220 30.300 -0.133 0.000 0.687 191 R HN 0.000 nan 8.270 nan 0.000 0.535