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 1kzb_1_1 DATA FIRST_RESID 110 DATA SEQUENCE KYFMSSVRRM PLNRAKALcS ELQGTVATPR NAEENRAIQN VAKDVAFLGI DATA SEQUENCE TDQRTENVFE DLTGNRVRYT NWNEGEPNNV GSGENcVVLL TNGKWNDVPc DATA SEQUENCE SDSFLVVcEF S 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 110 K HA 0.000 nan 4.320 nan 0.000 0.191 110 K C 0.000 176.051 176.600 -0.915 0.000 0.988 110 K CA 0.000 55.823 56.287 -0.773 0.000 0.838 110 K CB 0.000 32.176 32.500 -0.539 0.000 1.064 111 Y N 3.112 123.163 120.300 -0.414 0.000 2.377 111 Y HA 0.577 5.127 4.550 -0.001 0.000 0.339 111 Y C -0.449 175.240 175.900 -0.352 0.000 1.011 111 Y CA -0.862 57.067 58.100 -0.284 0.000 1.093 111 Y CB 1.052 39.495 38.460 -0.027 0.000 1.201 111 Y HN 0.260 nan 8.280 nan 0.000 0.455 112 F N 3.048 123.162 119.950 0.272 0.000 2.482 112 F HA 0.718 5.244 4.527 -0.002 0.000 0.331 112 F C -0.555 175.365 175.800 0.199 0.000 1.115 112 F CA -1.041 57.070 58.000 0.185 0.000 0.955 112 F CB 1.608 40.661 39.000 0.090 0.000 1.136 112 F HN 0.267 nan 8.300 nan 0.000 0.452 113 M N 1.950 121.794 119.600 0.407 0.000 2.457 113 M HA 0.437 4.916 4.480 -0.002 0.000 0.300 113 M C -0.325 176.108 176.300 0.221 0.000 1.141 113 M CA -0.451 55.024 55.300 0.292 0.000 0.901 113 M CB 2.388 35.182 32.600 0.323 0.000 1.687 113 M HN 0.429 nan 8.290 nan 0.000 0.449 114 S N 0.799 116.591 115.700 0.154 0.000 2.565 114 S HA 0.814 5.283 4.470 -0.002 0.000 0.290 114 S C -0.099 174.564 174.600 0.105 0.000 1.150 114 S CA -0.629 57.640 58.200 0.114 0.000 1.058 114 S CB 0.801 64.049 63.200 0.080 0.000 1.032 114 S HN 0.802 nan 8.310 nan 0.000 0.510 115 S N 2.360 118.119 115.700 0.099 0.000 2.645 115 S HA 0.343 4.812 4.470 -0.002 0.000 0.266 115 S C 1.253 175.895 174.600 0.071 0.000 1.258 115 S CA -0.112 58.142 58.200 0.090 0.000 0.990 115 S CB 0.903 64.162 63.200 0.097 0.000 0.967 115 S HN 1.286 nan 8.310 nan 0.000 0.556 116 V N -1.905 118.045 119.914 0.060 0.000 3.263 116 V HA 0.410 4.529 4.120 -0.002 0.000 0.248 116 V C 0.654 176.774 176.094 0.044 0.000 1.145 116 V CA -0.135 62.194 62.300 0.047 0.000 1.107 116 V CB -0.840 31.006 31.823 0.038 0.000 0.797 116 V HN 0.726 nan 8.190 nan 0.000 0.467 117 R N 0.685 121.215 120.500 0.049 0.000 2.720 117 R HA 0.660 4.999 4.340 -0.002 0.000 0.272 117 R C -0.503 175.832 176.300 0.058 0.000 0.991 117 R CA -0.818 55.308 56.100 0.044 0.000 1.010 117 R CB 1.542 31.864 30.300 0.037 0.000 1.141 117 R HN 0.311 nan 8.270 nan 0.000 0.494 118 R N 1.862 122.389 120.500 0.044 0.000 2.500 118 R HA 0.514 4.853 4.340 -0.002 0.000 0.275 118 R C 0.052 176.392 176.300 0.067 0.000 1.051 118 R CA -0.338 55.795 56.100 0.054 0.000 1.088 118 R CB 1.056 31.351 30.300 -0.009 0.000 1.063 118 R HN 0.626 nan 8.270 nan 0.000 0.511 119 M N -1.065 118.612 119.600 0.128 0.000 2.694 119 M HA 0.454 4.933 4.480 -0.002 0.000 0.276 119 M C -3.055 173.400 176.300 0.259 0.000 1.167 119 M CA -2.398 52.982 55.300 0.133 0.000 0.849 119 M CB 2.233 34.897 32.600 0.107 0.000 1.705 119 M HN 0.177 nan 8.290 nan 0.000 0.504 120 P HA 0.193 nan 4.420 nan 0.000 0.273 120 P C 0.547 177.831 177.300 -0.027 0.000 1.250 120 P CA -0.561 62.651 63.100 0.187 0.000 0.793 120 P CB 0.605 32.351 31.700 0.077 0.000 1.011 121 L N 2.047 123.032 121.223 -0.397 0.000 2.079 121 L HA -0.231 4.108 4.340 -0.002 0.000 0.210 121 L C 1.680 178.376 176.870 -0.291 0.000 1.081 121 L CA 2.077 56.496 54.840 -0.702 0.000 0.752 121 L CB -1.148 40.455 42.059 -0.759 0.000 0.896 121 L HN 0.339 nan 8.230 nan 0.000 0.433 122 N N -0.923 117.681 118.700 -0.159 0.000 2.069 122 N HA -0.276 4.463 4.740 -0.002 0.000 0.191 122 N C 1.961 177.435 175.510 -0.059 0.000 1.031 122 N CA 1.407 54.403 53.050 -0.089 0.000 0.852 122 N CB -0.191 38.266 38.487 -0.051 0.000 1.018 122 N HN 0.288 nan 8.380 nan 0.000 0.423 123 R N 0.950 121.429 120.500 -0.036 0.000 2.092 123 R HA 0.011 4.350 4.340 -0.002 0.000 0.231 123 R C 2.115 178.415 176.300 -0.001 0.000 1.119 123 R CA 1.144 57.241 56.100 -0.005 0.000 0.970 123 R CB -0.142 30.170 30.300 0.020 0.000 0.864 123 R HN 0.163 nan 8.270 nan 0.000 0.440 124 A N 1.070 123.879 122.820 -0.018 0.000 1.877 124 A HA -0.176 4.143 4.320 -0.002 0.000 0.216 124 A C 1.915 179.484 177.584 -0.026 0.000 1.186 124 A CA 1.653 53.691 52.037 0.002 0.000 0.620 124 A CB -0.376 18.617 19.000 -0.011 0.000 0.822 124 A HN 0.341 nan 8.150 nan 0.000 0.443 125 K N -0.356 120.001 120.400 -0.071 0.000 2.057 125 K HA -0.075 4.244 4.320 -0.002 0.000 0.207 125 K C 2.301 178.885 176.600 -0.026 0.000 1.049 125 K CA 1.136 57.387 56.287 -0.060 0.000 0.931 125 K CB -0.338 32.115 32.500 -0.078 0.000 0.714 125 K HN 0.444 nan 8.250 nan 0.000 0.440 126 A N 1.493 124.303 122.820 -0.017 0.000 1.933 126 A HA -0.156 4.163 4.320 -0.002 0.000 0.218 126 A C 2.092 179.690 177.584 0.022 0.000 1.175 126 A CA 1.136 53.175 52.037 0.002 0.000 0.628 126 A CB -0.471 18.530 19.000 0.003 0.000 0.814 126 A HN 0.246 nan 8.150 nan 0.000 0.444 127 L N -0.011 121.230 121.223 0.030 0.000 1.994 127 L HA -0.164 4.175 4.340 -0.002 0.000 0.208 127 L C 2.449 179.367 176.870 0.081 0.000 1.071 127 L CA 2.418 57.292 54.840 0.057 0.000 0.745 127 L CB -1.105 40.993 42.059 0.066 0.000 0.892 127 L HN 0.450 nan 8.230 nan 0.000 0.431 128 c N -0.748 117.884 118.600 0.055 0.000 2.425 128 c HA -0.105 4.464 4.570 -0.002 0.000 0.277 128 c C 2.869 176.996 174.090 0.063 0.000 1.280 128 c CA 1.125 57.478 56.329 0.040 0.000 1.744 128 c CB -1.347 41.117 42.510 -0.076 0.000 1.989 128 c HN 0.651 nan 8.230 nan 0.000 0.491 129 S N 0.380 116.101 115.700 0.035 0.000 2.423 129 S HA -0.150 4.319 4.470 -0.002 0.000 0.231 129 S C 1.801 176.443 174.600 0.069 0.000 1.014 129 S CA 1.274 59.498 58.200 0.040 0.000 0.965 129 S CB -0.328 62.880 63.200 0.015 0.000 0.785 129 S HN 0.670 nan 8.310 nan 0.000 0.495 130 E N 1.599 121.844 120.200 0.074 0.000 2.153 130 E HA -0.026 4.323 4.350 -0.002 0.000 0.194 130 E C 1.090 177.744 176.600 0.090 0.000 0.988 130 E CA 0.977 57.419 56.400 0.069 0.000 0.811 130 E CB -0.174 29.562 29.700 0.060 0.000 0.746 130 E HN 0.448 nan 8.360 nan 0.000 0.466 131 L N 0.442 121.758 121.223 0.155 0.000 2.791 131 L HA 0.223 4.562 4.340 -0.002 0.000 0.239 131 L C -0.048 176.981 176.870 0.264 0.000 1.203 131 L CA 0.033 54.978 54.840 0.175 0.000 1.002 131 L CB -0.141 42.022 42.059 0.173 0.000 1.295 131 L HN 0.103 nan 8.230 nan 0.000 0.504 132 Q N -0.439 119.479 119.800 0.196 0.000 2.475 132 Q HA -0.180 4.159 4.340 -0.002 0.000 0.280 132 Q C 0.490 176.619 176.000 0.215 0.000 1.234 132 Q CA 0.551 56.453 55.803 0.165 0.000 0.873 132 Q CB -1.769 27.044 28.738 0.124 0.000 1.256 132 Q HN 0.667 nan 8.270 nan 0.000 0.475 133 G N -0.935 107.974 108.800 0.181 0.000 3.209 133 G HA2 0.762 4.721 3.960 -0.002 0.000 0.236 133 G HA3 0.762 4.721 3.960 -0.002 0.000 0.236 133 G C -0.850 173.931 174.900 -0.198 0.000 1.329 133 G CA 0.353 45.355 45.100 -0.163 0.000 1.015 133 G HN 0.039 nan 8.290 nan 0.000 0.571 134 T N -1.922 112.445 114.554 -0.312 0.000 2.812 134 T HA 0.469 4.818 4.350 -0.002 0.000 0.294 134 T C -0.820 173.771 174.700 -0.180 0.000 1.159 134 T CA -0.361 61.635 62.100 -0.174 0.000 1.008 134 T CB 1.494 70.296 68.868 -0.110 0.000 1.289 134 T HN 0.449 nan 8.240 nan 0.000 0.514 135 V N 2.829 122.679 119.914 -0.106 0.000 2.572 135 V HA 0.477 4.596 4.120 -0.002 0.000 0.291 135 V C 1.152 177.212 176.094 -0.057 0.000 1.039 135 V CA -0.384 61.871 62.300 -0.075 0.000 1.055 135 V CB 0.426 32.211 31.823 -0.064 0.000 0.969 135 V HN 1.091 nan 8.190 nan 0.000 0.482 136 A N 4.469 127.276 122.820 -0.021 0.000 2.580 136 A HA 0.329 4.648 4.320 -0.002 0.000 0.244 136 A C 0.617 178.173 177.584 -0.046 0.000 1.045 136 A CA 0.409 52.469 52.037 0.037 0.000 0.761 136 A CB -0.293 18.723 19.000 0.026 0.000 0.962 136 A HN 0.862 nan 8.150 nan 0.000 0.512 137 T N 6.252 120.810 114.554 0.008 0.000 2.934 137 T HA 0.487 4.836 4.350 -0.002 0.000 0.328 137 T C -2.759 171.957 174.700 0.025 0.000 1.068 137 T CA -0.790 61.287 62.100 -0.038 0.000 1.018 137 T CB 1.346 70.210 68.868 -0.007 0.000 1.009 137 T HN 0.592 nan 8.240 nan 0.000 0.471 138 P HA 0.270 nan 4.420 nan 0.000 0.276 138 P C 0.252 177.650 177.300 0.164 0.000 1.235 138 P CA -0.521 62.625 63.100 0.077 0.000 0.772 138 P CB 1.190 32.975 31.700 0.141 0.000 0.871 139 R N 2.211 122.733 120.500 0.038 0.000 2.290 139 R HA 0.157 4.496 4.340 -0.002 0.000 0.197 139 R C 0.452 176.632 176.300 -0.199 0.000 0.913 139 R CA 0.290 56.406 56.100 0.027 0.000 1.040 139 R CB -0.520 29.794 30.300 0.023 0.000 0.992 139 R HN 0.674 nan 8.270 nan 0.000 0.500 140 N N -2.740 115.626 118.700 -0.557 0.000 3.116 140 N HA 0.234 4.973 4.740 -0.002 0.000 0.244 140 N C 0.064 174.918 175.510 -1.092 0.000 1.485 140 N CA -0.108 52.354 53.050 -0.981 0.000 0.884 140 N CB 0.251 38.505 38.487 -0.388 0.000 1.415 140 N HN -0.208 nan 8.380 nan 0.000 0.524 141 A N -0.419 121.909 122.820 -0.820 0.000 2.019 141 A HA -0.121 4.198 4.320 -0.002 0.000 0.219 141 A C 1.452 178.933 177.584 -0.172 0.000 1.164 141 A CA 1.690 53.538 52.037 -0.315 0.000 0.644 141 A CB -0.862 18.089 19.000 -0.081 0.000 0.805 141 A HN 0.739 nan 8.150 nan 0.000 0.449 142 E N 0.278 120.378 120.200 -0.166 0.000 2.047 142 E HA -0.127 4.222 4.350 -0.002 0.000 0.191 142 E C 1.953 178.516 176.600 -0.060 0.000 0.987 142 E CA 1.513 57.865 56.400 -0.080 0.000 0.799 142 E CB -0.274 29.393 29.700 -0.055 0.000 0.752 142 E HN 0.751 nan 8.360 nan 0.000 0.449 143 E N 0.221 120.373 120.200 -0.081 0.000 2.150 143 E HA -0.162 4.187 4.350 -0.002 0.000 0.193 143 E C 1.854 178.353 176.600 -0.170 0.000 0.985 143 E CA 0.879 57.254 56.400 -0.042 0.000 0.814 143 E CB -0.161 29.558 29.700 0.031 0.000 0.752 143 E HN 0.158 nan 8.360 nan 0.000 0.466 144 N N 0.987 119.617 118.700 -0.118 0.000 2.104 144 N HA -0.206 4.534 4.740 -0.002 0.000 0.190 144 N C 1.848 177.323 175.510 -0.058 0.000 1.024 144 N CA 1.218 54.256 53.050 -0.019 0.000 0.853 144 N CB 0.058 38.644 38.487 0.165 0.000 1.008 144 N HN -0.098 nan 8.380 nan 0.000 0.424 145 R N 0.558 121.028 120.500 -0.049 0.000 2.081 145 R HA 0.109 4.448 4.340 -0.002 0.000 0.235 145 R C 1.905 178.171 176.300 -0.057 0.000 1.131 145 R CA 1.666 57.745 56.100 -0.036 0.000 0.960 145 R CB -1.045 29.244 30.300 -0.018 0.000 0.856 145 R HN 0.279 nan 8.270 nan 0.000 0.436 146 A N 0.407 123.184 122.820 -0.071 0.000 1.940 146 A HA -0.104 4.215 4.320 -0.002 0.000 0.219 146 A C 2.312 179.796 177.584 -0.167 0.000 1.176 146 A CA 1.705 53.716 52.037 -0.042 0.000 0.631 146 A CB -0.590 18.465 19.000 0.091 0.000 0.814 146 A HN 0.384 nan 8.150 nan 0.000 0.446 147 I N -0.985 119.341 120.570 -0.407 0.000 2.286 147 I HA -0.254 3.915 4.170 -0.002 0.000 0.245 147 I C 2.784 178.789 176.117 -0.187 0.000 1.104 147 I CA 1.500 62.529 61.300 -0.452 0.000 1.397 147 I CB -0.385 37.262 38.000 -0.588 0.000 1.072 147 I HN 0.505 nan 8.210 nan 0.000 0.417 148 Q N 1.429 121.153 119.800 -0.127 0.000 2.061 148 Q HA -0.247 4.092 4.340 -0.002 0.000 0.204 148 Q C 1.854 177.833 176.000 -0.036 0.000 0.984 148 Q CA 2.079 57.845 55.803 -0.061 0.000 0.846 148 Q CB -0.128 28.592 28.738 -0.029 0.000 0.902 148 Q HN 0.596 nan 8.270 nan 0.000 0.421 149 N N -0.392 118.292 118.700 -0.027 0.000 2.223 149 N HA -0.155 4.584 4.740 -0.002 0.000 0.185 149 N C 1.829 177.348 175.510 0.015 0.000 1.016 149 N CA 1.326 54.377 53.050 0.001 0.000 0.863 149 N CB -0.015 38.481 38.487 0.014 0.000 0.983 149 N HN 0.257 nan 8.380 nan 0.000 0.429 150 V N -1.552 118.372 119.914 0.017 0.000 2.871 150 V HA 0.253 4.372 4.120 -0.002 0.000 0.256 150 V C 0.842 176.956 176.094 0.033 0.000 1.082 150 V CA 0.242 62.570 62.300 0.046 0.000 1.105 150 V CB -0.697 31.183 31.823 0.094 0.000 0.713 150 V HN 0.112 nan 8.190 nan 0.000 0.473 151 A N 0.161 122.985 122.820 0.006 0.000 2.328 151 A HA 0.711 5.030 4.320 -0.002 0.000 0.284 151 A C 1.074 178.663 177.584 0.008 0.000 1.160 151 A CA 0.130 52.170 52.037 0.005 0.000 0.818 151 A CB 1.010 19.997 19.000 -0.022 0.000 1.087 151 A HN 0.592 nan 8.150 nan 0.000 0.504 152 K N 1.007 121.417 120.400 0.016 0.000 2.374 152 K HA 0.284 4.603 4.320 -0.002 0.000 0.196 152 K C 0.116 176.724 176.600 0.014 0.000 1.023 152 K CA 1.080 57.376 56.287 0.016 0.000 1.103 152 K CB 0.016 32.529 32.500 0.021 0.000 0.848 152 K HN 0.863 nan 8.250 nan 0.000 0.528 153 D N -2.025 118.382 120.400 0.012 0.000 2.768 153 D HA 0.257 4.896 4.640 -0.002 0.000 0.327 153 D C -1.139 175.159 176.300 -0.002 0.000 1.302 153 D CA -0.389 53.619 54.000 0.015 0.000 0.897 153 D CB 1.717 42.536 40.800 0.031 0.000 1.420 153 D HN -0.098 nan 8.370 nan 0.000 0.494 154 V N 0.700 120.614 119.914 -0.000 0.000 2.557 154 V HA 0.434 4.553 4.120 -0.002 0.000 0.301 154 V C 0.551 176.583 176.094 -0.103 0.000 1.026 154 V CA 0.531 62.785 62.300 -0.076 0.000 1.137 154 V CB 0.069 31.849 31.823 -0.071 0.000 0.917 154 V HN 0.607 nan 8.190 nan 0.000 0.484 155 A N 5.061 127.762 122.820 -0.199 0.000 2.475 155 A HA 0.824 5.143 4.320 -0.002 0.000 0.301 155 A C -0.866 176.575 177.584 -0.237 0.000 1.059 155 A CA -0.644 51.298 52.037 -0.158 0.000 0.710 155 A CB 0.937 19.907 19.000 -0.052 0.000 1.288 155 A HN 0.503 nan 8.150 nan 0.000 0.408 156 F N 0.701 120.591 119.950 -0.100 0.000 2.506 156 F HA 0.437 4.963 4.527 -0.002 0.000 0.351 156 F C 0.569 176.260 175.800 -0.183 0.000 1.136 156 F CA 0.516 58.434 58.000 -0.137 0.000 1.298 156 F CB 0.543 39.526 39.000 -0.028 0.000 1.145 156 F HN 0.353 nan 8.300 nan 0.000 0.593 157 L N 0.989 122.211 121.223 -0.003 0.000 2.319 157 L HA 0.520 4.859 4.340 -0.002 0.000 0.267 157 L C 0.774 177.577 176.870 -0.113 0.000 1.011 157 L CA -1.046 53.686 54.840 -0.179 0.000 0.818 157 L CB 1.702 43.470 42.059 -0.485 0.000 1.316 157 L HN 0.692 nan 8.230 nan 0.000 0.432 158 G N 2.382 111.110 108.800 -0.121 0.000 3.401 158 G HA2 0.464 4.423 3.960 -0.002 0.000 0.251 158 G HA3 0.464 4.423 3.960 -0.002 0.000 0.251 158 G C -0.241 174.621 174.900 -0.063 0.000 0.960 158 G CA 0.091 45.143 45.100 -0.081 0.000 1.900 158 G HN 0.313 nan 8.290 nan 0.000 0.645 159 I N 0.769 121.308 120.570 -0.052 0.000 2.619 159 I HA 0.546 4.715 4.170 -0.002 0.000 0.292 159 I C -0.218 175.992 176.117 0.156 0.000 1.100 159 I CA -0.744 60.581 61.300 0.041 0.000 1.043 159 I CB 2.862 40.839 38.000 -0.040 0.000 1.239 159 I HN 0.228 nan 8.210 nan 0.000 0.420 160 T N -0.079 114.592 114.554 0.194 0.000 2.853 160 T HA 0.369 4.718 4.350 -0.002 0.000 0.311 160 T C -1.106 173.557 174.700 -0.061 0.000 1.307 160 T CA -0.736 61.451 62.100 0.144 0.000 1.019 160 T CB 2.107 70.996 68.868 0.036 0.000 1.264 160 T HN 0.669 nan 8.240 nan 0.000 0.497 161 D N 0.531 120.754 120.400 -0.294 0.000 2.788 161 D HA 0.150 4.789 4.640 -0.002 0.000 0.289 161 D C 1.007 177.158 176.300 -0.249 0.000 1.340 161 D CA -0.352 53.326 54.000 -0.536 0.000 0.831 161 D CB 0.917 40.972 40.800 -1.240 0.000 1.103 161 D HN 0.430 nan 8.370 nan 0.000 0.476 162 Q N 1.275 120.998 119.800 -0.129 0.000 2.119 162 Q HA -0.030 4.309 4.340 -0.002 0.000 0.201 162 Q C 1.898 177.856 176.000 -0.070 0.000 0.972 162 Q CA 1.617 57.374 55.803 -0.075 0.000 0.847 162 Q CB 0.060 28.772 28.738 -0.043 0.000 0.903 162 Q HN 0.273 nan 8.270 nan 0.000 0.433 163 R N -1.015 119.442 120.500 -0.071 0.000 2.066 163 R HA 0.047 4.386 4.340 -0.002 0.000 0.232 163 R C 0.140 176.403 176.300 -0.061 0.000 1.131 163 R CA 1.481 57.548 56.100 -0.054 0.000 0.955 163 R CB 0.113 30.387 30.300 -0.043 0.000 0.851 163 R HN 0.086 nan 8.270 nan 0.000 0.432 164 T N 0.531 115.032 114.554 -0.088 0.000 2.937 164 T HA 0.113 4.462 4.350 -0.002 0.000 0.297 164 T C -1.168 173.450 174.700 -0.136 0.000 0.991 164 T CA -0.788 61.261 62.100 -0.085 0.000 0.990 164 T CB 2.340 71.171 68.868 -0.061 0.000 0.991 164 T HN -0.028 nan 8.240 nan 0.000 0.440 165 E N 2.906 123.039 120.200 -0.113 0.000 2.465 165 E HA 0.023 4.372 4.350 -0.002 0.000 0.260 165 E C 0.964 177.485 176.600 -0.133 0.000 0.980 165 E CA 0.813 57.133 56.400 -0.132 0.000 0.927 165 E CB -0.069 29.587 29.700 -0.072 0.000 0.934 165 E HN 0.748 nan 8.360 nan 0.000 0.459 166 N N 2.047 120.629 118.700 -0.197 0.000 2.828 166 N HA -0.181 4.558 4.740 -0.002 0.000 0.248 166 N C -1.215 174.276 175.510 -0.031 0.000 1.044 166 N CA 0.545 53.562 53.050 -0.054 0.000 0.851 166 N CB -0.468 38.033 38.487 0.023 0.000 1.136 166 N HN 0.209 nan 8.380 nan 0.000 0.572 167 V N 2.602 122.391 119.914 -0.208 0.000 2.284 167 V HA 0.403 4.522 4.120 -0.002 0.000 0.274 167 V C -0.247 175.741 176.094 -0.176 0.000 1.023 167 V CA -0.358 61.901 62.300 -0.067 0.000 0.808 167 V CB 0.257 32.050 31.823 -0.050 0.000 1.035 167 V HN 0.106 nan 8.190 nan 0.000 0.445 168 F N 3.955 123.994 119.950 0.148 0.000 2.420 168 F HA 0.537 5.063 4.527 -0.002 0.000 0.352 168 F C 0.844 176.723 175.800 0.132 0.000 1.108 168 F CA -0.287 57.821 58.000 0.180 0.000 1.162 168 F CB 0.999 40.195 39.000 0.327 0.000 1.118 168 F HN 0.584 nan 8.300 nan 0.000 0.510 169 E N 0.626 120.944 120.200 0.197 0.000 2.416 169 E HA 0.447 4.796 4.350 -0.002 0.000 0.273 169 E C -1.633 175.029 176.600 0.103 0.000 0.935 169 E CA -1.269 55.210 56.400 0.131 0.000 0.784 169 E CB 1.623 31.362 29.700 0.065 0.000 1.301 169 E HN 0.446 nan 8.360 nan 0.000 0.454 170 D N 0.573 121.017 120.400 0.073 0.000 2.414 170 D HA 0.009 4.648 4.640 -0.002 0.000 0.251 170 D C 1.006 177.316 176.300 0.017 0.000 1.252 170 D CA -0.517 53.506 54.000 0.038 0.000 0.999 170 D CB 0.526 41.345 40.800 0.030 0.000 1.093 170 D HN 0.517 nan 8.370 nan 0.000 0.515 171 L N -0.946 120.275 121.223 -0.004 0.000 2.633 171 L HA -0.017 4.322 4.340 -0.002 0.000 0.235 171 L C 1.609 178.473 176.870 -0.011 0.000 1.163 171 L CA 1.205 56.036 54.840 -0.015 0.000 0.859 171 L CB -0.927 41.113 42.059 -0.032 0.000 0.973 171 L HN 0.637 nan 8.230 nan 0.000 0.451 172 T N -4.777 109.776 114.554 -0.002 0.000 3.092 172 T HA 0.343 4.692 4.350 -0.002 0.000 0.258 172 T C 1.328 176.031 174.700 0.005 0.000 1.031 172 T CA 0.343 62.443 62.100 -0.001 0.000 0.925 172 T CB 0.857 69.725 68.868 0.000 0.000 1.036 172 T HN 0.377 nan 8.240 nan 0.000 0.544 173 G N 1.783 110.588 108.800 0.009 0.000 2.176 173 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.253 173 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.253 173 G C -0.163 174.750 174.900 0.023 0.000 0.979 173 G CA -0.397 44.710 45.100 0.012 0.000 0.641 173 G HN 0.583 nan 8.290 nan 0.000 0.530 174 N N 0.627 119.345 118.700 0.030 0.000 2.422 174 N HA 0.313 5.052 4.740 -0.002 0.000 0.264 174 N C 0.508 176.056 175.510 0.064 0.000 1.063 174 N CA -0.400 52.675 53.050 0.042 0.000 0.959 174 N CB 1.239 39.750 38.487 0.039 0.000 1.087 174 N HN 0.492 nan 8.380 nan 0.000 0.483 175 R N 1.345 121.887 120.500 0.070 0.000 2.623 175 R HA 0.077 4.416 4.340 -0.002 0.000 0.271 175 R C 0.136 176.509 176.300 0.121 0.000 1.043 175 R CA -0.391 55.770 56.100 0.101 0.000 1.083 175 R CB 0.433 30.788 30.300 0.092 0.000 0.974 175 R HN 0.390 nan 8.270 nan 0.000 0.436 176 V N 2.381 122.396 119.914 0.169 0.000 2.686 176 V HA 0.341 4.460 4.120 -0.002 0.000 0.295 176 V C 0.624 176.817 176.094 0.165 0.000 1.057 176 V CA -0.357 62.051 62.300 0.179 0.000 1.012 176 V CB 1.758 33.722 31.823 0.235 0.000 1.006 176 V HN 0.910 nan 8.190 nan 0.000 0.477 177 R N 1.846 122.438 120.500 0.152 0.000 2.064 177 R HA 0.236 4.575 4.340 -0.002 0.000 0.210 177 R C 0.214 176.579 176.300 0.108 0.000 1.221 177 R CA 0.092 56.265 56.100 0.121 0.000 1.055 177 R CB -0.109 30.256 30.300 0.108 0.000 0.946 177 R HN 0.772 nan 8.270 nan 0.000 0.459 178 Y N 3.185 123.498 120.300 0.022 0.000 2.526 178 Y HA 0.062 4.611 4.550 -0.002 0.000 0.330 178 Y C -0.248 175.569 175.900 -0.139 0.000 1.156 178 Y CA 0.099 58.169 58.100 -0.050 0.000 1.419 178 Y CB 0.620 39.068 38.460 -0.020 0.000 1.250 178 Y HN 0.123 nan 8.280 nan 0.000 0.540 179 T N 2.272 116.111 114.554 -1.191 0.000 2.883 179 T HA 0.362 4.711 4.350 -0.002 0.000 0.301 179 T C -0.930 172.510 174.700 -2.100 0.000 1.158 179 T CA -1.110 59.979 62.100 -1.686 0.000 1.007 179 T CB 1.694 69.992 68.868 -0.949 0.000 1.186 179 T HN 0.585 nan 8.240 nan 0.000 0.499 180 N N 0.139 117.229 118.700 -2.682 0.000 2.636 180 N HA 0.253 4.992 4.740 -0.002 0.000 0.287 180 N C -1.533 173.252 175.510 -1.208 0.000 1.817 180 N CA -0.691 51.359 53.050 -1.667 0.000 0.842 180 N CB 0.170 37.848 38.487 -1.348 0.000 1.353 180 N HN 0.730 nan 8.380 nan 0.000 0.500 181 W N 1.291 122.158 121.300 -0.722 0.000 2.257 181 W HA 0.120 4.780 4.660 -0.002 0.000 0.337 181 W C 1.379 177.767 176.519 -0.219 0.000 1.321 181 W CA -0.293 56.850 57.345 -0.336 0.000 1.267 181 W CB 0.329 29.633 29.460 -0.261 0.000 1.187 181 W HN 0.196 nan 8.180 nan 0.000 0.565 182 N N 1.739 120.546 118.700 0.178 0.000 2.479 182 N HA 0.141 4.880 4.740 -0.002 0.000 0.257 182 N C 0.182 175.729 175.510 0.061 0.000 1.232 182 N CA -0.196 52.902 53.050 0.080 0.000 0.920 182 N CB 0.518 39.060 38.487 0.091 0.000 1.105 182 N HN 0.584 nan 8.380 nan 0.000 0.444 183 E N 1.226 121.437 120.200 0.019 0.000 2.558 183 E HA 0.204 4.553 4.350 -0.002 0.000 0.255 183 E C 1.144 177.742 176.600 -0.005 0.000 0.968 183 E CA 0.203 56.603 56.400 0.000 0.000 0.939 183 E CB -0.407 29.288 29.700 -0.008 0.000 0.921 183 E HN 0.872 nan 8.360 nan 0.000 0.477 184 G N 1.721 110.504 108.800 -0.027 0.000 2.194 184 G HA2 -0.170 3.789 3.960 -0.002 0.000 0.236 184 G HA3 -0.170 3.789 3.960 -0.002 0.000 0.236 184 G C 0.197 175.053 174.900 -0.074 0.000 0.987 184 G CA 0.269 45.344 45.100 -0.042 0.000 0.635 184 G HN 0.676 nan 8.290 nan 0.000 0.520 185 E N 1.015 121.165 120.200 -0.084 0.000 2.221 185 E HA 0.557 4.906 4.350 -0.002 0.000 0.268 185 E C -2.580 173.693 176.600 -0.545 0.000 0.933 185 E CA -1.885 54.400 56.400 -0.191 0.000 0.809 185 E CB 2.230 31.943 29.700 0.022 0.000 1.190 185 E HN 0.243 nan 8.360 nan 0.000 0.406 186 P HA 0.196 nan 4.420 nan 0.000 0.290 186 P C -0.164 176.945 177.300 -0.317 0.000 1.276 186 P CA -0.375 62.289 63.100 -0.728 0.000 0.808 186 P CB 0.747 31.756 31.700 -1.152 0.000 0.966 187 N N 1.421 120.029 118.700 -0.153 0.000 2.184 187 N HA -0.043 4.696 4.740 -0.002 0.000 0.206 187 N C 0.399 175.892 175.510 -0.029 0.000 1.151 187 N CA -0.437 52.566 53.050 -0.080 0.000 0.878 187 N CB -1.012 37.443 38.487 -0.053 0.000 1.014 187 N HN 0.259 nan 8.380 nan 0.000 0.512 188 N N 0.252 118.953 118.700 0.000 0.000 2.702 188 N HA -0.190 4.549 4.740 -0.002 0.000 0.255 188 N C -0.324 175.201 175.510 0.025 0.000 0.983 188 N CA 0.748 53.817 53.050 0.032 0.000 0.768 188 N CB -1.262 37.239 38.487 0.023 0.000 0.918 188 N HN 0.400 nan 8.380 nan 0.000 0.540 189 V N -2.513 117.417 119.914 0.028 0.000 3.319 189 V HA 0.813 4.932 4.120 -0.002 0.000 0.303 189 V C 1.869 177.982 176.094 0.033 0.000 1.094 189 V CA -0.025 62.290 62.300 0.025 0.000 1.106 189 V CB 0.837 32.674 31.823 0.024 0.000 1.099 189 V HN 0.737 nan 8.190 nan 0.000 0.476 190 G N 2.190 111.006 108.800 0.026 0.000 2.547 190 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.271 190 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.271 190 G C 0.857 175.771 174.900 0.024 0.000 1.209 190 G CA 1.191 46.307 45.100 0.027 0.000 0.959 190 G HN 2.387 nan 8.290 nan 0.000 0.563 191 S N 0.617 116.333 115.700 0.027 0.000 2.603 191 S HA 0.500 4.969 4.470 -0.002 0.000 0.220 191 S C 1.258 175.874 174.600 0.027 0.000 0.967 191 S CA 1.041 59.255 58.200 0.023 0.000 0.920 191 S CB -0.126 63.088 63.200 0.023 0.000 0.773 191 S HN 2.703 nan 8.310 nan 0.000 0.529 192 G N 0.256 109.078 108.800 0.036 0.000 2.453 192 G HA2 0.201 4.160 3.960 -0.002 0.000 0.665 192 G HA3 0.201 4.160 3.960 -0.002 0.000 0.665 192 G C -1.656 173.284 174.900 0.067 0.000 1.411 192 G CA -1.092 44.033 45.100 0.042 0.000 0.889 192 G HN 0.233 nan 8.290 nan 0.000 0.651 193 E N 0.919 121.169 120.200 0.082 0.000 2.316 193 E HA 0.343 4.692 4.350 -0.002 0.000 0.254 193 E C -0.353 176.338 176.600 0.152 0.000 0.902 193 E CA -0.921 55.555 56.400 0.128 0.000 0.801 193 E CB 1.270 31.050 29.700 0.133 0.000 1.270 193 E HN 0.366 nan 8.360 nan 0.000 0.414 194 N N 0.947 119.736 118.700 0.148 0.000 2.171 194 N HA 0.127 4.866 4.740 -0.002 0.000 0.212 194 N C -0.351 175.278 175.510 0.199 0.000 1.184 194 N CA 0.030 53.157 53.050 0.128 0.000 0.888 194 N CB 0.584 39.092 38.487 0.035 0.000 1.038 194 N HN 0.261 nan 8.380 nan 0.000 0.517 195 c N 0.240 118.994 118.600 0.257 0.000 2.531 195 c HA 0.717 5.286 4.570 -0.002 0.000 0.369 195 c C 0.184 174.475 174.090 0.335 0.000 1.258 195 c CA -0.535 55.963 56.329 0.281 0.000 1.876 195 c CB 2.133 44.819 42.510 0.293 0.000 2.256 195 c HN -0.039 nan 8.230 nan 0.000 0.510 196 V N 1.807 121.881 119.914 0.267 0.000 2.709 196 V HA 0.690 4.809 4.120 -0.002 0.000 0.308 196 V C -0.430 175.627 176.094 -0.061 0.000 1.062 196 V CA -0.396 61.966 62.300 0.104 0.000 0.901 196 V CB 1.603 33.392 31.823 -0.057 0.000 1.003 196 V HN 0.801 nan 8.190 nan 0.000 0.425 197 V N 2.477 122.248 119.914 -0.238 0.000 2.864 197 V HA 0.799 4.918 4.120 -0.002 0.000 0.314 197 V C -0.899 174.983 176.094 -0.353 0.000 1.073 197 V CA -1.074 60.965 62.300 -0.435 0.000 0.956 197 V CB 1.994 33.297 31.823 -0.866 0.000 1.023 197 V HN 0.716 nan 8.190 nan 0.000 0.435 198 L N 3.695 124.719 121.223 -0.330 0.000 2.265 198 L HA 0.589 4.928 4.340 -0.002 0.000 0.289 198 L C -0.244 176.550 176.870 -0.127 0.000 1.033 198 L CA -0.050 54.673 54.840 -0.195 0.000 0.814 198 L CB 0.636 42.576 42.059 -0.199 0.000 1.203 198 L HN 0.747 nan 8.230 nan 0.000 0.423 199 L N 3.128 124.322 121.223 -0.047 0.000 2.476 199 L HA 0.218 4.557 4.340 -0.002 0.000 0.255 199 L C 1.567 178.425 176.870 -0.020 0.000 1.218 199 L CA 0.086 54.903 54.840 -0.039 0.000 0.819 199 L CB 0.548 42.606 42.059 -0.002 0.000 1.119 199 L HN 0.785 nan 8.230 nan 0.000 0.485 200 T N -3.024 111.521 114.554 -0.015 0.000 3.163 200 T HA -0.074 4.276 4.350 -0.002 0.000 0.260 200 T C 0.999 175.699 174.700 0.001 0.000 1.156 200 T CA 0.737 62.833 62.100 -0.007 0.000 1.072 200 T CB -0.583 68.284 68.868 -0.001 0.000 0.937 200 T HN 0.732 nan 8.240 nan 0.000 0.528 201 N N 0.646 119.350 118.700 0.006 0.000 2.236 201 N HA 0.255 4.994 4.740 -0.002 0.000 0.196 201 N C 1.508 177.026 175.510 0.013 0.000 1.114 201 N CA 0.463 53.517 53.050 0.007 0.000 0.859 201 N CB -0.112 38.378 38.487 0.006 0.000 0.982 201 N HN 0.521 nan 8.380 nan 0.000 0.493 202 G N -0.141 108.674 108.800 0.025 0.000 2.195 202 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.246 202 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.246 202 G C -0.085 174.873 174.900 0.097 0.000 0.984 202 G CA 0.227 45.359 45.100 0.053 0.000 0.633 202 G HN 0.371 nan 8.290 nan 0.000 0.525 203 K N -0.370 120.068 120.400 0.063 0.000 2.102 203 K HA 0.560 4.879 4.320 -0.002 0.000 0.244 203 K C 0.024 176.765 176.600 0.234 0.000 1.021 203 K CA -0.544 55.766 56.287 0.037 0.000 0.913 203 K CB 0.539 33.041 32.500 0.003 0.000 1.062 203 K HN 0.211 nan 8.250 nan 0.000 0.485 204 W N 0.297 121.507 121.300 -0.150 0.000 2.578 204 W HA 0.381 5.040 4.660 -0.000 0.000 0.346 204 W C 0.234 176.799 176.519 0.076 0.000 1.075 204 W CA -0.811 56.429 57.345 -0.175 0.000 1.233 204 W CB 0.160 29.277 29.460 -0.572 0.000 1.358 204 W HN 0.503 nan 8.180 nan 0.000 0.574 205 N N 1.505 120.385 118.700 0.300 0.000 2.287 205 N HA 0.180 4.920 4.740 -0.002 0.000 0.289 205 N C -1.545 174.128 175.510 0.272 0.000 1.066 205 N CA -0.492 52.721 53.050 0.273 0.000 0.841 205 N CB 1.399 39.939 38.487 0.088 0.000 1.599 205 N HN 0.352 nan 8.380 nan 0.000 0.476 206 D N 1.433 122.010 120.400 0.294 0.000 2.256 206 D HA 0.426 5.065 4.640 -0.002 0.000 0.250 206 D C 0.173 176.576 176.300 0.173 0.000 1.093 206 D CA -0.377 53.787 54.000 0.272 0.000 0.882 206 D CB 1.267 42.217 40.800 0.250 0.000 1.185 206 D HN 0.291 nan 8.370 nan 0.000 0.437 207 V N -2.406 117.624 119.914 0.193 0.000 3.160 207 V HA 0.674 4.793 4.120 -0.002 0.000 0.310 207 V C -3.059 173.193 176.094 0.263 0.000 1.181 207 V CA -2.717 59.708 62.300 0.207 0.000 1.047 207 V CB 1.684 33.629 31.823 0.204 0.000 1.068 207 V HN 0.285 nan 8.190 nan 0.000 0.441 208 P HA 0.310 nan 4.420 nan 0.000 0.271 208 P C 0.500 177.979 177.300 0.298 0.000 1.220 208 P CA -0.015 63.215 63.100 0.218 0.000 0.768 208 P CB 0.715 32.513 31.700 0.164 0.000 0.848 209 c N 1.403 120.134 118.600 0.218 0.000 2.437 209 c HA -0.096 4.473 4.570 -0.002 0.000 0.283 209 c C 2.343 176.534 174.090 0.168 0.000 1.424 209 c CA 1.594 58.033 56.329 0.183 0.000 1.782 209 c CB -1.703 40.838 42.510 0.051 0.000 1.833 209 c HN 0.622 nan 8.230 nan 0.000 0.532 210 S N -0.371 115.418 115.700 0.149 0.000 2.527 210 S HA 0.001 4.470 4.470 -0.002 0.000 0.222 210 S C 0.063 174.736 174.600 0.121 0.000 0.985 210 S CA 0.383 58.646 58.200 0.105 0.000 0.921 210 S CB -0.245 62.993 63.200 0.065 0.000 0.772 210 S HN 0.526 nan 8.310 nan 0.000 0.529 211 D N 2.279 122.789 120.400 0.185 0.000 2.358 211 D HA 0.433 5.072 4.640 -0.002 0.000 0.244 211 D C -0.445 175.867 176.300 0.021 0.000 1.163 211 D CA 0.151 54.175 54.000 0.041 0.000 0.945 211 D CB 1.213 42.013 40.800 -0.000 0.000 1.152 211 D HN 0.121 nan 8.370 nan 0.000 0.451 212 S N 0.477 115.983 115.700 -0.323 0.000 2.437 212 S HA 0.631 5.100 4.470 -0.002 0.000 0.305 212 S C -0.714 173.480 174.600 -0.677 0.000 1.109 212 S CA -0.535 57.516 58.200 -0.248 0.000 1.099 212 S CB 0.361 63.478 63.200 -0.138 0.000 1.004 212 S HN 0.231 nan 8.310 nan 0.000 0.475 213 F N 0.525 120.439 119.950 -0.059 0.000 2.715 213 F HA 0.511 5.037 4.527 -0.002 0.000 0.318 213 F C 0.015 175.785 175.800 -0.051 0.000 1.141 213 F CA -1.154 56.710 58.000 -0.227 0.000 0.950 213 F CB 0.750 39.326 39.000 -0.707 0.000 1.374 213 F HN 0.278 nan 8.300 nan 0.000 0.477 214 L N 1.156 122.475 121.223 0.161 0.000 2.475 214 L HA 0.536 4.875 4.340 -0.002 0.000 0.250 214 L C -0.406 176.572 176.870 0.181 0.000 1.224 214 L CA -0.621 54.299 54.840 0.133 0.000 0.821 214 L CB 0.788 42.895 42.059 0.080 0.000 1.141 214 L HN 0.392 nan 8.230 nan 0.000 0.494 215 V N 0.875 120.885 119.914 0.161 0.000 2.841 215 V HA 0.501 4.620 4.120 -0.002 0.000 0.310 215 V C -0.845 175.313 176.094 0.106 0.000 1.090 215 V CA -0.502 61.901 62.300 0.172 0.000 0.930 215 V CB 2.395 34.327 31.823 0.183 0.000 1.014 215 V HN 0.344 nan 8.190 nan 0.000 0.425 216 V N 5.745 125.704 119.914 0.075 0.000 2.384 216 V HA 0.475 4.594 4.120 -0.002 0.000 0.287 216 V C 0.007 176.140 176.094 0.064 0.000 1.020 216 V CA -0.469 61.873 62.300 0.070 0.000 0.850 216 V CB 1.378 33.206 31.823 0.008 0.000 0.987 216 V HN 1.024 nan 8.190 nan 0.000 0.436 217 c N 3.859 122.507 118.600 0.081 0.000 2.364 217 c HA 0.607 5.176 4.570 -0.002 0.000 0.356 217 c C 0.297 174.302 174.090 -0.141 0.000 1.201 217 c CA -0.577 55.697 56.329 -0.091 0.000 2.227 217 c CB 0.965 43.396 42.510 -0.131 0.000 2.387 217 c HN 0.948 nan 8.230 nan 0.000 0.546 218 E N 0.905 120.864 120.200 -0.401 0.000 2.187 218 E HA 0.665 5.014 4.350 -0.002 0.000 0.268 218 E C -1.721 174.449 176.600 -0.717 0.000 0.896 218 E CA -0.275 55.923 56.400 -0.337 0.000 0.766 218 E CB 0.878 30.542 29.700 -0.060 0.000 1.142 218 E HN 0.551 nan 8.360 nan 0.000 0.408 219 F N 1.283 121.181 119.950 -0.087 0.000 2.603 219 F HA 0.455 4.982 4.527 -0.000 0.000 0.317 219 F C 0.347 176.064 175.800 -0.138 0.000 1.066 219 F CA -0.585 57.401 58.000 -0.024 0.000 0.941 219 F CB 2.149 41.213 39.000 0.106 0.000 1.291 219 F HN 0.483 nan 8.300 nan 0.000 0.472 220 S N 0.000 115.759 115.700 0.098 0.000 2.498 220 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 220 S CA 0.000 58.142 58.200 -0.097 0.000 1.107 220 S CB 0.000 63.142 63.200 -0.096 0.000 0.593 220 S HN 0.000 nan 8.310 nan 0.000 0.517