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 3p6y_1_C DATA FIRST_RESID 81 DATA SEQUENCE IALYIGNLTW WTTDEDLTEA VHSLGVNDIL EIKFFENRAN GQSKGFALVG DATA SEQUENCE VGSEASSKKL MDLLPKRELH GQNPVVTPS 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 81 I HA 0.000 nan 4.170 nan 0.000 0.288 81 I C 0.000 176.112 176.117 -0.009 0.000 1.063 81 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 81 I CB 0.000 38.001 38.000 0.001 0.000 1.214 82 A N 2.259 125.075 122.820 -0.006 0.000 2.343 82 A HA 0.791 5.110 4.320 -0.002 0.000 0.316 82 A C -1.581 175.995 177.584 -0.013 0.000 1.104 82 A CA -0.280 51.742 52.037 -0.026 0.000 0.768 82 A CB 1.375 20.359 19.000 -0.027 0.000 1.213 82 A HN 0.133 nan 8.150 nan 0.000 0.456 83 L N 1.672 122.867 121.223 -0.048 0.000 2.422 83 L HA 0.435 4.774 4.340 -0.002 0.000 0.264 83 L C -1.163 175.674 176.870 -0.055 0.000 0.984 83 L CA -0.763 54.077 54.840 -0.000 0.000 0.819 83 L CB 1.413 43.477 42.059 0.008 0.000 1.330 83 L HN 0.691 nan 8.230 nan 0.000 0.410 84 Y N 3.376 123.691 120.300 0.024 0.000 2.350 84 Y HA 0.470 5.019 4.550 -0.002 0.000 0.340 84 Y C 0.403 176.315 175.900 0.021 0.000 1.006 84 Y CA 0.006 58.132 58.100 0.044 0.000 1.166 84 Y CB 0.966 39.421 38.460 -0.008 0.000 1.168 84 Y HN 0.322 nan 8.280 nan 0.000 0.502 85 I N 3.991 124.647 120.570 0.144 0.000 2.321 85 I HA 0.512 4.681 4.170 -0.002 0.000 0.291 85 I C 0.616 176.825 176.117 0.154 0.000 0.998 85 I CA -0.209 61.146 61.300 0.091 0.000 1.227 85 I CB 1.061 39.068 38.000 0.011 0.000 1.368 85 I HN 0.717 nan 8.210 nan 0.000 0.466 86 G N 2.970 111.843 108.800 0.123 0.000 3.042 86 G HA2 0.317 4.276 3.960 -0.002 0.000 0.278 86 G HA3 0.317 4.276 3.960 -0.002 0.000 0.278 86 G C -0.009 174.946 174.900 0.092 0.000 1.371 86 G CA -0.635 44.551 45.100 0.145 0.000 1.009 86 G HN 0.637 nan 8.290 nan 0.000 0.523 87 N N -2.059 116.696 118.700 0.091 0.000 2.741 87 N HA -0.155 4.584 4.740 -0.002 0.000 0.250 87 N C -0.192 175.335 175.510 0.029 0.000 1.115 87 N CA 0.521 53.601 53.050 0.051 0.000 0.724 87 N CB -1.480 37.019 38.487 0.020 0.000 1.090 87 N HN 0.475 nan 8.380 nan 0.000 0.558 88 L N 0.404 121.664 121.223 0.062 0.000 2.350 88 L HA 0.349 4.688 4.340 -0.002 0.000 0.275 88 L C 1.445 178.247 176.870 -0.113 0.000 1.099 88 L CA -0.408 54.434 54.840 0.003 0.000 0.808 88 L CB 0.911 43.037 42.059 0.112 0.000 1.149 88 L HN 0.240 nan 8.230 nan 0.000 0.442 89 T N -2.111 112.212 114.554 -0.386 0.000 2.860 89 T HA 0.009 4.358 4.350 -0.002 0.000 0.299 89 T C 1.155 175.493 174.700 -0.604 0.000 1.045 89 T CA -0.571 61.037 62.100 -0.821 0.000 1.071 89 T CB 0.659 68.337 68.868 -1.982 0.000 0.985 89 T HN 0.782 nan 8.240 nan 0.000 0.537 90 W N 0.508 121.582 121.300 -0.378 0.000 2.699 90 W HA 0.099 4.757 4.660 -0.004 0.000 0.249 90 W C 0.743 177.229 176.519 -0.055 0.000 1.280 90 W CA -0.238 57.040 57.345 -0.111 0.000 1.345 90 W CB -0.989 28.492 29.460 0.035 0.000 1.128 90 W HN 0.917 nan 8.180 nan 0.000 0.642 91 W N 1.964 123.026 121.300 -0.397 0.000 3.239 91 W HA 0.446 5.105 4.660 -0.002 0.000 0.348 91 W C -0.340 175.957 176.519 -0.369 0.000 1.183 91 W CA -0.826 56.288 57.345 -0.385 0.000 1.819 91 W CB -1.023 28.032 29.460 -0.675 0.000 1.091 91 W HN -0.421 nan 8.180 nan 0.000 0.629 92 T N 2.735 117.011 114.554 -0.463 0.000 2.752 92 T HA 0.217 4.566 4.350 -0.002 0.000 0.295 92 T C 0.917 175.570 174.700 -0.078 0.000 0.923 92 T CA 0.474 62.472 62.100 -0.171 0.000 1.112 92 T CB 0.651 69.487 68.868 -0.054 0.000 0.884 92 T HN 0.241 nan 8.240 nan 0.000 0.525 93 T N 0.138 114.690 114.554 -0.002 0.000 2.814 93 T HA 0.214 4.563 4.350 -0.002 0.000 0.284 93 T C 1.197 175.927 174.700 0.049 0.000 0.998 93 T CA -0.719 61.342 62.100 -0.065 0.000 0.935 93 T CB 0.759 69.626 68.868 -0.002 0.000 1.167 93 T HN 0.511 nan 8.240 nan 0.000 0.545 94 D N -0.438 119.988 120.400 0.043 0.000 2.194 94 D HA -0.096 4.543 4.640 -0.002 0.000 0.204 94 D C 1.615 177.971 176.300 0.092 0.000 0.964 94 D CA 0.821 54.929 54.000 0.180 0.000 0.846 94 D CB -0.387 40.504 40.800 0.152 0.000 0.962 94 D HN 0.775 nan 8.370 nan 0.000 0.490 95 E N 0.749 120.983 120.200 0.057 0.000 2.058 95 E HA -0.166 4.183 4.350 -0.002 0.000 0.194 95 E C 1.619 178.244 176.600 0.041 0.000 0.997 95 E CA 1.230 57.655 56.400 0.042 0.000 0.801 95 E CB 0.026 29.752 29.700 0.044 0.000 0.746 95 E HN 0.247 nan 8.360 nan 0.000 0.450 96 D N 0.676 121.122 120.400 0.078 0.000 2.116 96 D HA -0.175 4.464 4.640 -0.002 0.000 0.193 96 D C 1.954 178.279 176.300 0.041 0.000 0.998 96 D CA 0.791 54.841 54.000 0.083 0.000 0.836 96 D CB -0.254 40.656 40.800 0.184 0.000 0.951 96 D HN 0.061 nan 8.370 nan 0.000 0.449 97 L N 0.720 121.983 121.223 0.066 0.000 2.044 97 L HA -0.087 4.252 4.340 -0.002 0.000 0.205 97 L C 2.308 179.138 176.870 -0.066 0.000 1.075 97 L CA 1.661 56.517 54.840 0.027 0.000 0.747 97 L CB -0.972 41.133 42.059 0.077 0.000 0.903 97 L HN -0.036 nan 8.230 nan 0.000 0.435 98 T N -0.258 114.236 114.554 -0.101 0.000 2.720 98 T HA -0.200 4.149 4.350 -0.002 0.000 0.268 98 T C 1.929 176.404 174.700 -0.376 0.000 1.037 98 T CA 1.669 63.589 62.100 -0.299 0.000 1.144 98 T CB -0.446 68.285 68.868 -0.228 0.000 0.864 98 T HN 0.621 nan 8.240 nan 0.000 0.444 99 E N 0.989 121.105 120.200 -0.140 0.000 2.150 99 E HA 0.162 4.511 4.350 -0.002 0.000 0.193 99 E C 2.285 178.865 176.600 -0.033 0.000 0.985 99 E CA 1.324 57.695 56.400 -0.048 0.000 0.814 99 E CB -0.954 28.746 29.700 -0.000 0.000 0.752 99 E HN 0.639 nan 8.360 nan 0.000 0.466 100 A N 0.291 123.081 122.820 -0.050 0.000 1.897 100 A HA 0.116 4.435 4.320 -0.002 0.000 0.215 100 A C 2.700 180.269 177.584 -0.026 0.000 1.181 100 A CA 1.498 53.516 52.037 -0.031 0.000 0.620 100 A CB -0.359 18.623 19.000 -0.031 0.000 0.821 100 A HN 0.408 nan 8.150 nan 0.000 0.443 101 V N -0.079 119.796 119.914 -0.066 0.000 2.261 101 V HA -0.317 3.802 4.120 -0.002 0.000 0.246 101 V C 2.283 178.407 176.094 0.050 0.000 1.047 101 V CA 2.346 64.621 62.300 -0.040 0.000 1.015 101 V CB -1.347 30.420 31.823 -0.093 0.000 0.642 101 V HN 0.736 nan 8.190 nan 0.000 0.446 102 H N 0.153 119.226 119.070 0.005 0.000 2.422 102 H HA -0.121 4.434 4.556 -0.002 0.000 0.298 102 H C 2.466 177.795 175.328 0.002 0.000 1.098 102 H CA 1.063 57.113 56.048 0.003 0.000 1.315 102 H CB -0.084 29.682 29.762 0.006 0.000 1.382 102 H HN 0.576 nan 8.280 nan 0.000 0.523 103 S N 0.909 116.680 115.700 0.118 0.000 2.474 103 S HA 0.023 4.492 4.470 -0.002 0.000 0.235 103 S C 2.157 176.782 174.600 0.042 0.000 0.997 103 S CA 1.085 59.321 58.200 0.061 0.000 0.949 103 S CB -0.634 62.587 63.200 0.035 0.000 0.766 103 S HN 0.289 nan 8.310 nan 0.000 0.517 104 L N -0.913 120.337 121.223 0.045 0.000 2.529 104 L HA 0.605 4.944 4.340 -0.002 0.000 0.223 104 L C 2.065 178.955 176.870 0.033 0.000 1.113 104 L CA 1.021 55.879 54.840 0.031 0.000 0.861 104 L CB -1.410 40.663 42.059 0.023 0.000 1.012 104 L HN 1.121 nan 8.230 nan 0.000 0.461 105 G N -2.072 106.756 108.800 0.047 0.000 2.218 105 G HA2 0.162 4.121 3.960 -0.002 0.000 0.216 105 G HA3 0.162 4.121 3.960 -0.002 0.000 0.216 105 G C 0.559 175.484 174.900 0.042 0.000 0.994 105 G CA 0.025 45.146 45.100 0.034 0.000 0.637 105 G HN 1.983 nan 8.290 nan 0.000 0.505 106 V N 0.931 120.884 119.914 0.064 0.000 2.397 106 V HA 0.573 4.692 4.120 -0.002 0.000 0.262 106 V C 0.994 177.167 176.094 0.133 0.000 1.047 106 V CA 0.733 63.077 62.300 0.073 0.000 1.003 106 V CB 0.279 32.138 31.823 0.059 0.000 1.037 106 V HN 0.230 nan 8.190 nan 0.000 0.480 107 N N 3.486 122.227 118.700 0.069 0.000 2.322 107 N HA 0.051 4.790 4.740 -0.002 0.000 0.181 107 N C 1.299 176.843 175.510 0.057 0.000 1.088 107 N CA 1.133 54.203 53.050 0.034 0.000 0.885 107 N CB 0.490 38.944 38.487 -0.055 0.000 1.013 107 N HN 0.887 nan 8.380 nan 0.000 0.472 108 D N 0.947 121.377 120.400 0.049 0.000 2.346 108 D HA 0.138 4.777 4.640 -0.002 0.000 0.248 108 D C 0.698 177.021 176.300 0.039 0.000 1.173 108 D CA -0.143 53.877 54.000 0.033 0.000 0.878 108 D CB -0.816 39.996 40.800 0.020 0.000 0.919 108 D HN 0.184 nan 8.370 nan 0.000 0.513 109 I N -0.116 120.495 120.570 0.068 0.000 2.828 109 I HA 0.112 4.281 4.170 -0.002 0.000 0.292 109 I C 2.158 178.293 176.117 0.031 0.000 1.206 109 I CA 0.141 61.471 61.300 0.050 0.000 1.420 109 I CB 0.979 39.024 38.000 0.074 0.000 1.368 109 I HN 0.330 nan 8.210 nan 0.000 0.556 110 L N 4.651 125.878 121.223 0.007 0.000 2.425 110 L HA 0.527 4.866 4.340 -0.002 0.000 0.215 110 L C 0.935 177.799 176.870 -0.010 0.000 1.065 110 L CA 1.491 56.330 54.840 -0.000 0.000 0.842 110 L CB -1.046 41.009 42.059 -0.007 0.000 1.033 110 L HN 0.790 nan 8.230 nan 0.000 0.474 111 E N -0.917 119.268 120.200 -0.025 0.000 2.388 111 E HA 0.693 5.042 4.350 -0.002 0.000 0.282 111 E C -1.509 175.052 176.600 -0.066 0.000 1.026 111 E CA -0.089 56.287 56.400 -0.040 0.000 0.820 111 E CB 0.808 30.478 29.700 -0.049 0.000 1.226 111 E HN 0.598 nan 8.360 nan 0.000 0.432 112 I N 1.177 121.707 120.570 -0.066 0.000 2.439 112 I HA 0.502 4.671 4.170 -0.002 0.000 0.283 112 I C -0.373 175.676 176.117 -0.113 0.000 1.023 112 I CA -1.134 60.103 61.300 -0.105 0.000 1.100 112 I CB 2.068 40.033 38.000 -0.059 0.000 1.238 112 I HN 0.283 nan 8.210 nan 0.000 0.445 113 K N 6.919 127.186 120.400 -0.222 0.000 2.367 113 K HA 0.513 4.832 4.320 -0.002 0.000 0.263 113 K C -1.071 175.275 176.600 -0.422 0.000 1.000 113 K CA -0.442 55.684 56.287 -0.270 0.000 0.891 113 K CB 0.788 33.084 32.500 -0.341 0.000 1.117 113 K HN 0.339 nan 8.250 nan 0.000 0.443 114 F N 3.188 122.965 119.950 -0.289 0.000 2.412 114 F HA 0.451 4.978 4.527 0.000 0.000 0.348 114 F C 0.411 175.968 175.800 -0.406 0.000 1.102 114 F CA -0.492 57.353 58.000 -0.258 0.000 1.196 114 F CB 0.652 39.573 39.000 -0.132 0.000 1.144 114 F HN 0.524 nan 8.300 nan 0.000 0.541 115 F N 2.913 122.791 119.950 -0.121 0.000 2.411 115 F HA 0.317 4.843 4.527 -0.001 0.000 0.355 115 F C 0.248 175.943 175.800 -0.175 0.000 1.117 115 F CA -0.509 57.352 58.000 -0.233 0.000 1.139 115 F CB 0.589 39.234 39.000 -0.592 0.000 1.120 115 F HN 0.401 nan 8.300 nan 0.000 0.493 116 E N 1.541 121.780 120.200 0.065 0.000 2.343 116 E HA 0.239 4.588 4.350 -0.002 0.000 0.270 116 E C -1.256 175.365 176.600 0.035 0.000 0.895 116 E CA -1.241 55.180 56.400 0.036 0.000 0.767 116 E CB 1.699 31.408 29.700 0.016 0.000 1.248 116 E HN 0.306 nan 8.360 nan 0.000 0.440 117 N N 2.018 120.728 118.700 0.018 0.000 2.400 117 N HA -0.039 4.700 4.740 -0.002 0.000 0.267 117 N C 0.841 176.353 175.510 0.003 0.000 1.208 117 N CA 0.180 53.237 53.050 0.012 0.000 0.951 117 N CB 0.547 39.029 38.487 -0.008 0.000 1.227 117 N HN 0.656 nan 8.380 nan 0.000 0.488 118 R N 4.148 124.656 120.500 0.015 0.000 2.119 118 R HA -0.205 4.134 4.340 -0.002 0.000 0.246 118 R C 1.645 177.943 176.300 -0.003 0.000 1.146 118 R CA 2.154 58.259 56.100 0.009 0.000 0.962 118 R CB -0.326 29.985 30.300 0.019 0.000 0.863 118 R HN 0.585 nan 8.270 nan 0.000 0.442 119 A N 0.856 123.673 122.820 -0.005 0.000 1.940 119 A HA -0.192 4.127 4.320 -0.002 0.000 0.219 119 A C 1.416 178.986 177.584 -0.023 0.000 1.176 119 A CA 1.804 53.834 52.037 -0.012 0.000 0.631 119 A CB -0.410 18.583 19.000 -0.012 0.000 0.814 119 A HN 0.772 nan 8.150 nan 0.000 0.446 120 N N -3.642 115.039 118.700 -0.032 0.000 2.118 120 N HA 0.264 5.003 4.740 -0.002 0.000 0.226 120 N C 0.848 176.326 175.510 -0.052 0.000 1.305 120 N CA 1.035 54.057 53.050 -0.047 0.000 0.890 120 N CB -0.183 38.264 38.487 -0.067 0.000 1.118 120 N HN 0.826 nan 8.380 nan 0.000 0.511 121 G N 0.403 109.180 108.800 -0.039 0.000 2.184 121 G HA2 -0.373 3.586 3.960 -0.002 0.000 0.264 121 G HA3 -0.373 3.586 3.960 -0.002 0.000 0.264 121 G C -0.168 174.706 174.900 -0.043 0.000 0.975 121 G CA 0.466 45.545 45.100 -0.036 0.000 0.642 121 G HN 0.678 nan 8.290 nan 0.000 0.536 122 Q N 1.104 120.866 119.800 -0.063 0.000 2.337 122 Q HA 0.432 4.771 4.340 -0.002 0.000 0.270 122 Q C 0.828 176.823 176.000 -0.008 0.000 1.002 122 Q CA 0.477 56.238 55.803 -0.070 0.000 0.888 122 Q CB 0.561 29.199 28.738 -0.166 0.000 1.222 122 Q HN 0.529 nan 8.270 nan 0.000 0.400 123 S N 3.111 118.838 115.700 0.044 0.000 2.549 123 S HA 0.048 4.517 4.470 -0.002 0.000 0.283 123 S C 0.557 175.224 174.600 0.112 0.000 1.320 123 S CA -0.038 58.211 58.200 0.083 0.000 1.058 123 S CB 0.633 63.879 63.200 0.077 0.000 0.882 123 S HN 0.710 nan 8.310 nan 0.000 0.498 124 K N 3.088 123.520 120.400 0.054 0.000 2.525 124 K HA 0.160 4.479 4.320 -0.002 0.000 0.192 124 K C 1.331 178.023 176.600 0.153 0.000 1.029 124 K CA 0.579 56.897 56.287 0.052 0.000 1.029 124 K CB -0.169 32.289 32.500 -0.070 0.000 0.814 124 K HN 1.016 nan 8.250 nan 0.000 0.503 125 G N 1.365 110.267 108.800 0.170 0.000 2.141 125 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.231 125 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.231 125 G C -0.179 174.922 174.900 0.334 0.000 0.984 125 G CA 0.171 45.415 45.100 0.240 0.000 0.660 125 G HN 0.332 nan 8.290 nan 0.000 0.525 126 F N -1.504 118.571 119.950 0.209 0.000 2.631 126 F HA 0.914 5.441 4.527 -0.000 0.000 0.308 126 F C -0.330 175.567 175.800 0.162 0.000 1.097 126 F CA -1.365 56.725 58.000 0.150 0.000 0.952 126 F CB 1.186 40.263 39.000 0.127 0.000 1.307 126 F HN 0.800 nan 8.300 nan 0.000 0.450 127 A N 2.284 125.181 122.820 0.128 0.000 2.515 127 A HA 0.787 5.106 4.320 -0.002 0.000 0.296 127 A C -2.253 175.337 177.584 0.010 0.000 1.094 127 A CA -0.869 51.064 52.037 -0.173 0.000 0.718 127 A CB 1.791 20.206 19.000 -0.975 0.000 1.307 127 A HN 0.955 nan 8.150 nan 0.000 0.408 128 L N 1.611 122.775 121.223 -0.099 0.000 2.275 128 L HA 0.665 5.004 4.340 -0.002 0.000 0.288 128 L C -0.861 175.875 176.870 -0.225 0.000 1.046 128 L CA -0.137 54.565 54.840 -0.231 0.000 0.805 128 L CB 1.368 43.289 42.059 -0.229 0.000 1.193 128 L HN 0.412 nan 8.230 nan 0.000 0.426 129 V N 4.586 124.389 119.914 -0.185 0.000 2.483 129 V HA 0.651 4.770 4.120 -0.002 0.000 0.297 129 V C 0.389 176.427 176.094 -0.093 0.000 1.027 129 V CA -0.536 61.686 62.300 -0.130 0.000 0.855 129 V CB 1.651 33.410 31.823 -0.107 0.000 0.995 129 V HN 0.881 nan 8.190 nan 0.000 0.424 130 G N 3.993 112.748 108.800 -0.074 0.000 2.325 130 G HA2 0.599 4.558 3.960 -0.002 0.000 0.298 130 G HA3 0.599 4.558 3.960 -0.002 0.000 0.298 130 G C -0.469 174.415 174.900 -0.026 0.000 1.134 130 G CA -0.262 44.810 45.100 -0.046 0.000 0.876 130 G HN 0.917 nan 8.290 nan 0.000 0.452 131 V N 0.803 120.708 119.914 -0.016 0.000 3.019 131 V HA 0.928 5.047 4.120 -0.002 0.000 0.317 131 V C 0.873 176.968 176.094 0.001 0.000 1.094 131 V CA -0.244 62.054 62.300 -0.002 0.000 1.000 131 V CB 1.935 33.759 31.823 0.002 0.000 1.060 131 V HN 0.703 nan 8.190 nan 0.000 0.443 132 G N 0.699 109.503 108.800 0.006 0.000 3.020 132 G HA2 0.412 4.370 3.960 -0.002 0.000 0.217 132 G HA3 0.412 4.370 3.960 -0.002 0.000 0.217 132 G C 0.369 175.273 174.900 0.005 0.000 1.144 132 G CA 0.492 45.595 45.100 0.005 0.000 0.760 132 G HN 0.808 nan 8.290 nan 0.000 0.548 133 S N -1.408 114.296 115.700 0.006 0.000 2.570 133 S HA 0.548 5.017 4.470 -0.002 0.000 0.286 133 S C 0.823 175.427 174.600 0.006 0.000 1.099 133 S CA 0.087 58.291 58.200 0.006 0.000 0.913 133 S CB 1.863 65.067 63.200 0.007 0.000 1.085 133 S HN 0.294 nan 8.310 nan 0.000 0.480 134 E N 0.954 121.157 120.200 0.006 0.000 2.208 134 E HA 0.134 4.483 4.350 -0.002 0.000 0.193 134 E C 1.920 178.524 176.600 0.006 0.000 0.988 134 E CA 1.300 57.704 56.400 0.006 0.000 0.828 134 E CB -0.708 28.995 29.700 0.005 0.000 0.763 134 E HN 0.754 nan 8.360 nan 0.000 0.478 135 A N 0.725 123.549 122.820 0.006 0.000 1.930 135 A HA 0.195 4.514 4.320 -0.002 0.000 0.217 135 A C 2.889 180.478 177.584 0.008 0.000 1.175 135 A CA 2.369 54.410 52.037 0.007 0.000 0.627 135 A CB -0.781 18.222 19.000 0.006 0.000 0.815 135 A HN 0.769 nan 8.150 nan 0.000 0.443 136 S N -0.111 115.595 115.700 0.010 0.000 2.368 136 S HA 0.075 4.544 4.470 -0.002 0.000 0.224 136 S C 2.340 176.946 174.600 0.011 0.000 1.029 136 S CA 2.141 60.349 58.200 0.013 0.000 0.988 136 S CB -0.871 62.339 63.200 0.016 0.000 0.838 136 S HN 0.862 nan 8.310 nan 0.000 0.462 137 S N 1.381 117.087 115.700 0.009 0.000 2.368 137 S HA -0.145 4.324 4.470 -0.002 0.000 0.225 137 S C 1.975 176.580 174.600 0.009 0.000 1.030 137 S CA 2.062 60.266 58.200 0.008 0.000 0.999 137 S CB -0.388 62.817 63.200 0.008 0.000 0.844 137 S HN 0.638 nan 8.310 nan 0.000 0.459 138 K N 0.701 121.105 120.400 0.008 0.000 2.026 138 K HA -0.124 4.195 4.320 -0.002 0.000 0.208 138 K C 2.128 178.732 176.600 0.007 0.000 1.048 138 K CA 1.431 57.722 56.287 0.007 0.000 0.929 138 K CB -0.156 32.347 32.500 0.006 0.000 0.713 138 K HN 0.387 nan 8.250 nan 0.000 0.439 139 K N 0.336 120.741 120.400 0.008 0.000 2.057 139 K HA -0.147 4.172 4.320 -0.002 0.000 0.207 139 K C 2.140 178.745 176.600 0.008 0.000 1.049 139 K CA 1.121 57.413 56.287 0.008 0.000 0.931 139 K CB -0.112 32.395 32.500 0.011 0.000 0.714 139 K HN 0.071 nan 8.250 nan 0.000 0.440 140 L N 0.741 121.969 121.223 0.008 0.000 2.093 140 L HA -0.075 4.264 4.340 -0.002 0.000 0.208 140 L C 2.092 178.967 176.870 0.007 0.000 1.085 140 L CA 1.542 56.386 54.840 0.007 0.000 0.755 140 L CB -0.135 41.927 42.059 0.005 0.000 0.904 140 L HN 0.215 nan 8.230 nan 0.000 0.435 141 M N -1.308 118.297 119.600 0.008 0.000 2.419 141 M HA -0.083 4.396 4.480 -0.002 0.000 0.264 141 M C 1.918 178.221 176.300 0.005 0.000 1.082 141 M CA 1.546 56.851 55.300 0.008 0.000 1.119 141 M CB -0.674 31.932 32.600 0.009 0.000 1.398 141 M HN 0.510 nan 8.290 nan 0.000 0.453 142 D N 0.063 120.466 120.400 0.005 0.000 2.369 142 D HA 0.118 4.757 4.640 -0.002 0.000 0.231 142 D C 1.725 178.027 176.300 0.003 0.000 0.967 142 D CA 0.286 54.288 54.000 0.003 0.000 0.905 142 D CB -0.259 40.543 40.800 0.003 0.000 1.044 142 D HN 0.326 nan 8.370 nan 0.000 0.487 143 L N -0.655 120.570 121.223 0.003 0.000 2.416 143 L HA 0.227 4.566 4.340 -0.002 0.000 0.216 143 L C 2.423 179.294 176.870 0.001 0.000 1.098 143 L CA 0.149 54.991 54.840 0.003 0.000 0.840 143 L CB 0.229 42.291 42.059 0.004 0.000 0.981 143 L HN 0.190 nan 8.230 nan 0.000 0.462 144 L N 1.434 122.658 121.223 0.002 0.000 2.072 144 L HA 0.026 4.365 4.340 -0.002 0.000 0.205 144 L C -0.588 176.281 176.870 -0.001 0.000 1.079 144 L CA 1.816 56.656 54.840 -0.001 0.000 0.752 144 L CB -1.217 40.842 42.059 -0.000 0.000 0.906 144 L HN 0.047 nan 8.230 nan 0.000 0.436 145 P HA -0.133 nan 4.420 nan 0.000 0.228 145 P C 1.625 178.924 177.300 -0.002 0.000 1.151 145 P CA 0.831 63.931 63.100 -0.000 0.000 0.770 145 P CB -0.016 31.685 31.700 0.000 0.000 0.786 146 K N -0.285 120.114 120.400 -0.002 0.000 2.021 146 K HA 0.053 4.372 4.320 -0.002 0.000 0.205 146 K C 1.498 178.095 176.600 -0.004 0.000 1.047 146 K CA 1.223 57.509 56.287 -0.002 0.000 0.943 146 K CB -1.159 31.340 32.500 -0.001 0.000 0.725 146 K HN 0.089 nan 8.250 nan 0.000 0.439 147 R N 1.674 122.170 120.500 -0.006 0.000 2.726 147 R HA 0.264 4.603 4.340 -0.002 0.000 0.272 147 R C 0.352 176.643 176.300 -0.014 0.000 1.097 147 R CA 0.292 56.386 56.100 -0.011 0.000 1.198 147 R CB -0.265 30.027 30.300 -0.014 0.000 1.114 147 R HN 0.655 nan 8.270 nan 0.000 0.550 148 E N 1.489 121.677 120.200 -0.020 0.000 2.183 148 E HA 0.342 4.691 4.350 -0.002 0.000 0.271 148 E C -1.403 175.168 176.600 -0.049 0.000 0.919 148 E CA -0.482 55.904 56.400 -0.023 0.000 0.781 148 E CB 1.385 31.077 29.700 -0.013 0.000 1.140 148 E HN 0.481 nan 8.360 nan 0.000 0.402 149 L N 4.934 126.128 121.223 -0.047 0.000 2.298 149 L HA 0.274 4.613 4.340 -0.002 0.000 0.284 149 L C 0.049 176.899 176.870 -0.033 0.000 1.013 149 L CA -0.766 54.022 54.840 -0.088 0.000 0.824 149 L CB 0.628 42.666 42.059 -0.035 0.000 1.221 149 L HN 0.685 nan 8.230 nan 0.000 0.418 150 H N 3.091 122.163 119.070 0.003 0.000 2.557 150 H HA -0.205 4.350 4.556 -0.001 0.000 0.319 150 H C 1.293 176.657 175.328 0.059 0.000 1.102 150 H CA 0.870 56.959 56.048 0.068 0.000 1.126 150 H CB -0.925 28.887 29.762 0.083 0.000 1.498 150 H HN 1.086 nan 8.280 nan 0.000 0.411 151 G N 0.193 109.052 108.800 0.098 0.000 2.148 151 G HA2 -0.308 3.651 3.960 -0.002 0.000 0.254 151 G HA3 -0.308 3.651 3.960 -0.002 0.000 0.254 151 G C 0.051 174.976 174.900 0.041 0.000 0.981 151 G CA 0.610 45.756 45.100 0.076 0.000 0.670 151 G HN 0.589 nan 8.290 nan 0.000 0.528 152 Q N -0.208 119.600 119.800 0.014 0.000 2.285 152 Q HA 0.292 4.631 4.340 -0.002 0.000 0.269 152 Q C -0.519 175.476 176.000 -0.010 0.000 1.030 152 Q CA -0.609 55.191 55.803 -0.006 0.000 0.788 152 Q CB 1.195 29.910 28.738 -0.038 0.000 1.266 152 Q HN 0.490 nan 8.270 nan 0.000 0.438 153 N N 3.723 122.421 118.700 -0.004 0.000 2.497 153 N HA 0.225 4.964 4.740 -0.002 0.000 0.271 153 N C -2.466 173.043 175.510 -0.001 0.000 1.142 153 N CA -1.264 51.783 53.050 -0.004 0.000 0.965 153 N CB 0.670 39.156 38.487 -0.001 0.000 1.077 153 N HN 0.174 nan 8.380 nan 0.000 0.462 154 P HA 0.142 nan 4.420 nan 0.000 0.276 154 P C -0.863 176.443 177.300 0.009 0.000 1.244 154 P CA -0.393 62.714 63.100 0.010 0.000 0.801 154 P CB 0.900 32.608 31.700 0.013 0.000 1.006 155 V N 2.165 122.088 119.914 0.014 0.000 2.378 155 V HA 0.235 4.354 4.120 -0.002 0.000 0.288 155 V C 0.038 176.142 176.094 0.017 0.000 1.016 155 V CA -0.642 61.661 62.300 0.005 0.000 0.840 155 V CB 1.583 33.399 31.823 -0.011 0.000 0.994 155 V HN 0.221 nan 8.190 nan 0.000 0.431 156 V N 4.109 124.033 119.914 0.016 0.000 2.481 156 V HA 0.622 4.741 4.120 -0.002 0.000 0.286 156 V C 0.339 176.451 176.094 0.030 0.000 1.042 156 V CA -0.034 62.285 62.300 0.031 0.000 0.928 156 V CB 1.693 33.530 31.823 0.022 0.000 0.986 156 V HN 0.929 nan 8.190 nan 0.000 0.462 157 T N 6.174 120.765 114.554 0.062 0.000 2.952 157 T HA 0.472 4.821 4.350 -0.002 0.000 0.305 157 T C -2.753 172.011 174.700 0.106 0.000 1.064 157 T CA -1.022 61.110 62.100 0.053 0.000 1.008 157 T CB 2.417 71.283 68.868 -0.003 0.000 1.078 157 T HN 0.389 nan 8.240 nan 0.000 0.459 158 P HA 0.417 nan 4.420 nan 0.000 0.271 158 P C -0.680 176.703 177.300 0.139 0.000 1.244 158 P CA -0.160 62.989 63.100 0.081 0.000 0.793 158 P CB 0.547 32.271 31.700 0.040 0.000 0.984 159 S N 0.000 115.776 115.700 0.127 0.000 2.498 159 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 159 S CA 0.000 58.294 58.200 0.156 0.000 1.107 159 S CB 0.000 63.410 63.200 0.350 0.000 0.593 159 S HN 0.000 nan 8.310 nan 0.000 0.517