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 1rdn_1_1 DATA FIRST_RESID 115 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 115 K HA 0.000 nan 4.320 nan 0.000 0.191 115 K C 0.000 176.026 176.600 -0.957 0.000 0.988 115 K CA 0.000 55.843 56.287 -0.740 0.000 0.838 115 K CB 0.000 32.089 32.500 -0.686 0.000 1.064 116 Y N 1.269 121.306 120.300 -0.438 0.000 2.393 116 Y HA 0.586 5.136 4.550 -0.001 0.000 0.341 116 Y C -0.508 175.196 175.900 -0.325 0.000 0.988 116 Y CA -0.809 57.122 58.100 -0.282 0.000 1.078 116 Y CB 1.012 39.450 38.460 -0.037 0.000 1.203 116 Y HN 0.313 nan 8.280 nan 0.000 0.453 117 F N 3.268 123.387 119.950 0.283 0.000 2.482 117 F HA 0.707 5.233 4.527 -0.002 0.000 0.331 117 F C -0.291 175.639 175.800 0.215 0.000 1.115 117 F CA -1.160 56.966 58.000 0.210 0.000 0.955 117 F CB 1.533 40.597 39.000 0.107 0.000 1.136 117 F HN 0.249 nan 8.300 nan 0.000 0.452 118 M N 2.113 121.974 119.600 0.434 0.000 2.393 118 M HA 0.411 4.890 4.480 -0.002 0.000 0.299 118 M C -0.544 175.899 176.300 0.238 0.000 1.103 118 M CA -0.675 54.803 55.300 0.296 0.000 0.910 118 M CB 2.549 35.320 32.600 0.286 0.000 1.659 118 M HN 0.515 nan 8.290 nan 0.000 0.445 119 S N 1.192 116.989 115.700 0.162 0.000 2.549 119 S HA 0.675 5.144 4.470 -0.002 0.000 0.297 119 S C -0.120 174.545 174.600 0.109 0.000 1.115 119 S CA -0.637 57.637 58.200 0.124 0.000 1.059 119 S CB 1.177 64.431 63.200 0.089 0.000 1.046 119 S HN 0.747 nan 8.310 nan 0.000 0.506 120 S N 2.307 118.070 115.700 0.104 0.000 2.645 120 S HA 0.329 4.798 4.470 -0.002 0.000 0.266 120 S C 1.246 175.889 174.600 0.071 0.000 1.258 120 S CA -0.141 58.113 58.200 0.091 0.000 0.990 120 S CB 0.943 64.203 63.200 0.099 0.000 0.967 120 S HN 1.208 nan 8.310 nan 0.000 0.556 121 V N -1.848 118.101 119.914 0.058 0.000 3.431 121 V HA 0.378 4.497 4.120 -0.002 0.000 0.253 121 V C 0.682 176.801 176.094 0.042 0.000 1.184 121 V CA -0.117 62.210 62.300 0.045 0.000 1.104 121 V CB -0.900 30.944 31.823 0.035 0.000 0.799 121 V HN 0.723 nan 8.190 nan 0.000 0.462 122 R N 0.688 121.217 120.500 0.047 0.000 2.720 122 R HA 0.662 5.000 4.340 -0.002 0.000 0.272 122 R C -0.536 175.797 176.300 0.055 0.000 0.991 122 R CA -0.826 55.298 56.100 0.041 0.000 1.010 122 R CB 1.591 31.912 30.300 0.036 0.000 1.141 122 R HN 0.291 nan 8.270 nan 0.000 0.494 123 R N 1.850 122.373 120.500 0.039 0.000 2.500 123 R HA 0.522 4.861 4.340 -0.002 0.000 0.277 123 R C 0.060 176.397 176.300 0.062 0.000 1.026 123 R CA -0.364 55.763 56.100 0.045 0.000 1.058 123 R CB 1.196 31.482 30.300 -0.023 0.000 1.078 123 R HN 0.631 nan 8.270 nan 0.000 0.509 124 M N -0.887 118.786 119.600 0.123 0.000 2.694 124 M HA 0.463 4.942 4.480 -0.002 0.000 0.276 124 M C -3.068 173.399 176.300 0.279 0.000 1.167 124 M CA -2.362 53.021 55.300 0.139 0.000 0.849 124 M CB 2.308 34.977 32.600 0.116 0.000 1.705 124 M HN 0.179 nan 8.290 nan 0.000 0.504 125 P HA 0.210 nan 4.420 nan 0.000 0.274 125 P C 0.549 177.881 177.300 0.054 0.000 1.256 125 P CA -0.555 62.700 63.100 0.258 0.000 0.795 125 P CB 0.631 32.401 31.700 0.117 0.000 1.038 126 L N 1.917 122.957 121.223 -0.305 0.000 2.042 126 L HA -0.231 4.108 4.340 -0.002 0.000 0.210 126 L C 1.686 178.390 176.870 -0.276 0.000 1.076 126 L CA 2.096 56.535 54.840 -0.668 0.000 0.749 126 L CB -1.055 40.531 42.059 -0.789 0.000 0.893 126 L HN 0.338 nan 8.230 nan 0.000 0.432 127 N N -1.009 117.606 118.700 -0.142 0.000 2.104 127 N HA -0.258 4.481 4.740 -0.002 0.000 0.190 127 N C 1.932 177.411 175.510 -0.052 0.000 1.024 127 N CA 1.316 54.318 53.050 -0.080 0.000 0.853 127 N CB -0.200 38.262 38.487 -0.042 0.000 1.008 127 N HN 0.325 nan 8.380 nan 0.000 0.424 128 R N 0.889 121.373 120.500 -0.027 0.000 2.119 128 R HA 0.047 4.386 4.340 -0.002 0.000 0.222 128 R C 2.124 178.429 176.300 0.008 0.000 1.088 128 R CA 0.950 57.052 56.100 0.003 0.000 0.984 128 R CB -0.054 30.263 30.300 0.028 0.000 0.884 128 R HN 0.137 nan 8.270 nan 0.000 0.447 129 A N 1.390 124.204 122.820 -0.010 0.000 1.877 129 A HA -0.159 4.160 4.320 -0.002 0.000 0.216 129 A C 1.926 179.496 177.584 -0.023 0.000 1.186 129 A CA 1.484 53.526 52.037 0.008 0.000 0.620 129 A CB -0.334 18.654 19.000 -0.020 0.000 0.822 129 A HN 0.307 nan 8.150 nan 0.000 0.443 130 K N -0.392 119.966 120.400 -0.070 0.000 2.057 130 K HA -0.099 4.220 4.320 -0.002 0.000 0.207 130 K C 2.332 178.917 176.600 -0.024 0.000 1.049 130 K CA 1.150 57.401 56.287 -0.060 0.000 0.931 130 K CB -0.343 32.111 32.500 -0.077 0.000 0.714 130 K HN 0.450 nan 8.250 nan 0.000 0.440 131 A N 1.543 124.356 122.820 -0.013 0.000 1.902 131 A HA -0.171 4.148 4.320 -0.002 0.000 0.217 131 A C 2.108 179.708 177.584 0.027 0.000 1.181 131 A CA 1.219 53.259 52.037 0.006 0.000 0.623 131 A CB -0.546 18.459 19.000 0.007 0.000 0.818 131 A HN 0.253 nan 8.150 nan 0.000 0.443 132 L N 0.055 121.300 121.223 0.036 0.000 1.989 132 L HA -0.191 4.148 4.340 -0.002 0.000 0.211 132 L C 2.487 179.412 176.870 0.092 0.000 1.071 132 L CA 2.496 57.374 54.840 0.064 0.000 0.749 132 L CB -1.034 41.069 42.059 0.073 0.000 0.890 132 L HN 0.472 nan 8.230 nan 0.000 0.431 133 c N -0.975 117.666 118.600 0.069 0.000 2.429 133 c HA -0.101 4.468 4.570 -0.002 0.000 0.277 133 c C 2.882 177.013 174.090 0.068 0.000 1.262 133 c CA 1.083 57.448 56.329 0.061 0.000 1.733 133 c CB -1.300 41.170 42.510 -0.066 0.000 2.010 133 c HN 0.648 nan 8.230 nan 0.000 0.483 134 S N 0.468 116.187 115.700 0.032 0.000 2.399 134 S HA -0.178 4.291 4.470 -0.002 0.000 0.231 134 S C 1.819 176.459 174.600 0.067 0.000 1.022 134 S CA 1.545 59.766 58.200 0.035 0.000 0.983 134 S CB -0.369 62.838 63.200 0.011 0.000 0.803 134 S HN 0.683 nan 8.310 nan 0.000 0.480 135 E N 1.578 121.822 120.200 0.074 0.000 2.118 135 E HA -0.063 4.286 4.350 -0.002 0.000 0.195 135 E C 1.161 177.816 176.600 0.092 0.000 0.992 135 E CA 1.092 57.534 56.400 0.070 0.000 0.804 135 E CB -0.221 29.515 29.700 0.061 0.000 0.741 135 E HN 0.466 nan 8.360 nan 0.000 0.458 136 L N 0.390 121.708 121.223 0.157 0.000 2.728 136 L HA 0.210 4.549 4.340 -0.002 0.000 0.235 136 L C -0.015 177.020 176.870 0.274 0.000 1.197 136 L CA 0.078 55.026 54.840 0.179 0.000 0.992 136 L CB -0.230 41.925 42.059 0.160 0.000 1.263 136 L HN 0.131 nan 8.230 nan 0.000 0.484 137 Q N -0.478 119.443 119.800 0.201 0.000 2.487 137 Q HA -0.175 4.164 4.340 -0.002 0.000 0.279 137 Q C 0.470 176.587 176.000 0.195 0.000 1.228 137 Q CA 0.512 56.414 55.803 0.163 0.000 0.873 137 Q CB -1.791 27.022 28.738 0.125 0.000 1.260 137 Q HN 0.662 nan 8.270 nan 0.000 0.471 138 G N -0.939 107.937 108.800 0.126 0.000 3.175 138 G HA2 0.775 4.734 3.960 -0.002 0.000 0.255 138 G HA3 0.775 4.734 3.960 -0.002 0.000 0.255 138 G C -0.911 173.832 174.900 -0.261 0.000 1.352 138 G CA 0.315 45.232 45.100 -0.305 0.000 1.037 138 G HN 0.033 nan 8.290 nan 0.000 0.556 139 T N -1.805 112.533 114.554 -0.360 0.000 2.841 139 T HA 0.464 4.813 4.350 -0.002 0.000 0.296 139 T C -0.700 173.886 174.700 -0.191 0.000 1.166 139 T CA -0.373 61.611 62.100 -0.194 0.000 1.007 139 T CB 1.515 70.309 68.868 -0.123 0.000 1.253 139 T HN 0.474 nan 8.240 nan 0.000 0.511 140 V N 3.058 122.905 119.914 -0.111 0.000 2.585 140 V HA 0.433 4.552 4.120 -0.002 0.000 0.296 140 V C 1.218 177.277 176.094 -0.058 0.000 1.035 140 V CA -0.209 62.047 62.300 -0.073 0.000 1.084 140 V CB 0.303 32.085 31.823 -0.069 0.000 0.953 140 V HN 1.093 nan 8.190 nan 0.000 0.483 141 A N 4.568 127.378 122.820 -0.017 0.000 2.567 141 A HA 0.357 4.675 4.320 -0.002 0.000 0.240 141 A C 0.608 178.164 177.584 -0.048 0.000 1.053 141 A CA 0.324 52.384 52.037 0.038 0.000 0.755 141 A CB -0.240 18.795 19.000 0.058 0.000 0.978 141 A HN 0.861 nan 8.150 nan 0.000 0.507 142 T N 6.160 120.717 114.554 0.005 0.000 2.934 142 T HA 0.481 4.829 4.350 -0.002 0.000 0.328 142 T C -2.775 171.945 174.700 0.034 0.000 1.068 142 T CA -0.814 61.263 62.100 -0.038 0.000 1.018 142 T CB 1.297 70.159 68.868 -0.009 0.000 1.009 142 T HN 0.578 nan 8.240 nan 0.000 0.471 143 P HA 0.248 nan 4.420 nan 0.000 0.271 143 P C 0.269 177.676 177.300 0.178 0.000 1.226 143 P CA -0.504 62.649 63.100 0.089 0.000 0.765 143 P CB 1.106 32.901 31.700 0.159 0.000 0.835 144 R N 2.252 122.782 120.500 0.049 0.000 2.312 144 R HA 0.159 4.498 4.340 -0.002 0.000 0.205 144 R C 0.393 176.580 176.300 -0.188 0.000 0.904 144 R CA 0.203 56.326 56.100 0.038 0.000 1.052 144 R CB -0.533 29.786 30.300 0.031 0.000 1.014 144 R HN 0.674 nan 8.270 nan 0.000 0.503 145 N N -2.887 115.468 118.700 -0.574 0.000 3.116 145 N HA 0.220 4.959 4.740 -0.002 0.000 0.244 145 N C 0.091 174.922 175.510 -1.131 0.000 1.485 145 N CA -0.107 52.343 53.050 -1.000 0.000 0.884 145 N CB 0.192 38.444 38.487 -0.391 0.000 1.415 145 N HN -0.212 nan 8.380 nan 0.000 0.524 146 A N -0.376 121.945 122.820 -0.832 0.000 1.978 146 A HA -0.148 4.171 4.320 -0.002 0.000 0.220 146 A C 1.475 178.950 177.584 -0.182 0.000 1.170 146 A CA 1.825 53.663 52.037 -0.332 0.000 0.636 146 A CB -0.892 18.045 19.000 -0.104 0.000 0.810 146 A HN 0.744 nan 8.150 nan 0.000 0.448 147 E N 0.126 120.223 120.200 -0.172 0.000 2.072 147 E HA -0.118 4.230 4.350 -0.002 0.000 0.191 147 E C 1.937 178.502 176.600 -0.058 0.000 0.985 147 E CA 1.448 57.798 56.400 -0.082 0.000 0.801 147 E CB -0.261 29.404 29.700 -0.058 0.000 0.750 147 E HN 0.752 nan 8.360 nan 0.000 0.452 148 E N 0.176 120.329 120.200 -0.079 0.000 2.150 148 E HA -0.154 4.195 4.350 -0.002 0.000 0.193 148 E C 1.820 178.322 176.600 -0.164 0.000 0.985 148 E CA 0.808 57.187 56.400 -0.035 0.000 0.814 148 E CB -0.118 29.606 29.700 0.040 0.000 0.752 148 E HN 0.158 nan 8.360 nan 0.000 0.466 149 N N 0.828 119.464 118.700 -0.108 0.000 2.120 149 N HA -0.201 4.538 4.740 -0.002 0.000 0.188 149 N C 1.842 177.323 175.510 -0.049 0.000 1.024 149 N CA 1.172 54.216 53.050 -0.009 0.000 0.852 149 N CB 0.080 38.667 38.487 0.167 0.000 1.003 149 N HN -0.105 nan 8.380 nan 0.000 0.424 150 R N 0.575 121.049 120.500 -0.044 0.000 2.075 150 R HA 0.118 4.456 4.340 -0.002 0.000 0.232 150 R C 1.896 178.167 176.300 -0.049 0.000 1.126 150 R CA 1.630 57.712 56.100 -0.031 0.000 0.963 150 R CB -1.021 29.270 30.300 -0.016 0.000 0.858 150 R HN 0.279 nan 8.270 nan 0.000 0.435 151 A N 0.451 123.234 122.820 -0.062 0.000 1.908 151 A HA -0.118 4.201 4.320 -0.002 0.000 0.218 151 A C 2.314 179.810 177.584 -0.146 0.000 1.181 151 A CA 1.762 53.781 52.037 -0.029 0.000 0.627 151 A CB -0.614 18.450 19.000 0.106 0.000 0.818 151 A HN 0.381 nan 8.150 nan 0.000 0.445 152 I N -0.969 119.368 120.570 -0.387 0.000 2.252 152 I HA -0.263 3.906 4.170 -0.002 0.000 0.245 152 I C 2.786 178.800 176.117 -0.171 0.000 1.102 152 I CA 1.547 62.591 61.300 -0.428 0.000 1.385 152 I CB -0.378 37.286 38.000 -0.561 0.000 1.064 152 I HN 0.500 nan 8.210 nan 0.000 0.414 153 Q N 1.112 120.844 119.800 -0.114 0.000 2.096 153 Q HA -0.244 4.095 4.340 -0.002 0.000 0.204 153 Q C 1.917 177.901 176.000 -0.027 0.000 0.982 153 Q CA 1.825 57.597 55.803 -0.051 0.000 0.850 153 Q CB 0.022 28.747 28.738 -0.022 0.000 0.901 153 Q HN 0.486 nan 8.270 nan 0.000 0.422 154 N N -0.084 118.605 118.700 -0.019 0.000 2.244 154 N HA -0.132 4.606 4.740 -0.002 0.000 0.183 154 N C 1.578 177.100 175.510 0.021 0.000 1.016 154 N CA 0.940 53.994 53.050 0.007 0.000 0.866 154 N CB -0.345 38.154 38.487 0.019 0.000 0.980 154 N HN 0.122 nan 8.380 nan 0.000 0.430 155 V N 0.522 120.451 119.914 0.025 0.000 2.591 155 V HA 0.173 4.292 4.120 -0.002 0.000 0.249 155 V C 0.621 176.739 176.094 0.041 0.000 1.053 155 V CA 0.629 62.962 62.300 0.055 0.000 1.068 155 V CB -0.561 31.325 31.823 0.104 0.000 0.689 155 V HN 0.251 nan 8.190 nan 0.000 0.462 156 A N -0.039 122.790 122.820 0.015 0.000 2.362 156 A HA 0.353 4.672 4.320 -0.002 0.000 0.276 156 A C 0.845 178.439 177.584 0.015 0.000 1.153 156 A CA -0.260 51.785 52.037 0.015 0.000 0.813 156 A CB 0.274 19.268 19.000 -0.009 0.000 1.081 156 A HN 0.480 nan 8.150 nan 0.000 0.507 157 K N 0.864 121.278 120.400 0.023 0.000 2.404 157 K HA 0.103 4.422 4.320 -0.002 0.000 0.194 157 K C -0.395 176.217 176.600 0.019 0.000 1.023 157 K CA 0.288 56.587 56.287 0.021 0.000 1.094 157 K CB 0.230 32.745 32.500 0.024 0.000 0.841 157 K HN 0.806 nan 8.250 nan 0.000 0.523 158 D N -1.181 119.231 120.400 0.019 0.000 2.713 158 D HA 0.075 4.714 4.640 -0.002 0.000 0.306 158 D C -1.039 175.270 176.300 0.016 0.000 1.299 158 D CA -0.644 53.371 54.000 0.023 0.000 0.823 158 D CB 1.571 42.392 40.800 0.034 0.000 1.353 158 D HN -0.329 nan 8.370 nan 0.000 0.447 159 V N 0.690 120.619 119.914 0.025 0.000 2.584 159 V HA 0.430 4.549 4.120 -0.002 0.000 0.303 159 V C 0.580 176.650 176.094 -0.041 0.000 1.035 159 V CA 0.730 63.017 62.300 -0.021 0.000 1.172 159 V CB -0.071 31.765 31.823 0.022 0.000 0.896 159 V HN 0.618 nan 8.190 nan 0.000 0.486 160 A N 5.232 127.966 122.820 -0.144 0.000 2.498 160 A HA 0.824 5.143 4.320 -0.002 0.000 0.298 160 A C -0.858 176.603 177.584 -0.206 0.000 1.075 160 A CA -0.653 51.313 52.037 -0.119 0.000 0.714 160 A CB 0.946 19.931 19.000 -0.026 0.000 1.299 160 A HN 0.496 nan 8.150 nan 0.000 0.407 161 F N 0.603 120.495 119.950 -0.097 0.000 2.506 161 F HA 0.435 4.961 4.527 -0.003 0.000 0.351 161 F C 0.540 176.229 175.800 -0.186 0.000 1.136 161 F CA 0.457 58.369 58.000 -0.146 0.000 1.298 161 F CB 0.537 39.516 39.000 -0.035 0.000 1.145 161 F HN 0.353 nan 8.300 nan 0.000 0.593 162 L N 1.029 122.249 121.223 -0.004 0.000 2.319 162 L HA 0.519 4.858 4.340 -0.002 0.000 0.267 162 L C 0.750 177.547 176.870 -0.122 0.000 1.011 162 L CA -1.013 53.719 54.840 -0.180 0.000 0.818 162 L CB 1.750 43.519 42.059 -0.483 0.000 1.316 162 L HN 0.689 nan 8.230 nan 0.000 0.432 163 G N 2.524 111.247 108.800 -0.128 0.000 3.541 163 G HA2 0.475 4.434 3.960 -0.002 0.000 0.253 163 G HA3 0.475 4.434 3.960 -0.002 0.000 0.253 163 G C -0.268 174.587 174.900 -0.076 0.000 1.017 163 G CA 0.092 45.136 45.100 -0.092 0.000 1.832 163 G HN 0.315 nan 8.290 nan 0.000 0.649 164 I N 0.741 121.270 120.570 -0.069 0.000 2.619 164 I HA 0.556 4.725 4.170 -0.002 0.000 0.292 164 I C -0.184 176.019 176.117 0.143 0.000 1.100 164 I CA -0.742 60.572 61.300 0.022 0.000 1.043 164 I CB 2.876 40.831 38.000 -0.076 0.000 1.239 164 I HN 0.232 nan 8.210 nan 0.000 0.420 165 T N -0.159 114.515 114.554 0.200 0.000 2.821 165 T HA 0.385 4.733 4.350 -0.002 0.000 0.306 165 T C -1.102 173.582 174.700 -0.026 0.000 1.313 165 T CA -0.719 61.480 62.100 0.166 0.000 1.012 165 T CB 2.075 70.967 68.868 0.040 0.000 1.298 165 T HN 0.661 nan 8.240 nan 0.000 0.502 166 D N 0.258 120.494 120.400 -0.274 0.000 2.696 166 D HA 0.150 4.789 4.640 -0.002 0.000 0.269 166 D C 1.111 177.264 176.300 -0.245 0.000 1.319 166 D CA -0.340 53.343 54.000 -0.529 0.000 0.826 166 D CB 0.797 40.878 40.800 -1.198 0.000 1.086 166 D HN 0.442 nan 8.370 nan 0.000 0.481 167 Q N 1.372 121.097 119.800 -0.125 0.000 2.084 167 Q HA -0.066 4.273 4.340 -0.002 0.000 0.202 167 Q C 1.912 177.869 176.000 -0.071 0.000 0.978 167 Q CA 1.734 57.493 55.803 -0.073 0.000 0.844 167 Q CB 0.031 28.745 28.738 -0.041 0.000 0.898 167 Q HN 0.262 nan 8.270 nan 0.000 0.426 168 R N -1.007 119.451 120.500 -0.071 0.000 2.066 168 R HA 0.029 4.368 4.340 -0.002 0.000 0.232 168 R C 0.148 176.411 176.300 -0.063 0.000 1.131 168 R CA 1.501 57.568 56.100 -0.055 0.000 0.955 168 R CB 0.088 30.362 30.300 -0.043 0.000 0.851 168 R HN 0.110 nan 8.270 nan 0.000 0.432 169 T N 0.499 114.999 114.554 -0.090 0.000 2.937 169 T HA 0.111 4.460 4.350 -0.002 0.000 0.297 169 T C -1.171 173.443 174.700 -0.143 0.000 0.991 169 T CA -0.780 61.266 62.100 -0.090 0.000 0.990 169 T CB 2.254 71.083 68.868 -0.065 0.000 0.991 169 T HN -0.017 nan 8.240 nan 0.000 0.440 170 E N 3.003 123.131 120.200 -0.120 0.000 2.465 170 E HA 0.011 4.360 4.350 -0.002 0.000 0.260 170 E C 0.982 177.490 176.600 -0.153 0.000 0.980 170 E CA 0.805 57.119 56.400 -0.144 0.000 0.927 170 E CB -0.065 29.586 29.700 -0.082 0.000 0.934 170 E HN 0.741 nan 8.360 nan 0.000 0.459 171 N N 2.100 120.658 118.700 -0.237 0.000 2.828 171 N HA -0.184 4.554 4.740 -0.002 0.000 0.248 171 N C -1.199 174.258 175.510 -0.089 0.000 1.044 171 N CA 0.572 53.549 53.050 -0.121 0.000 0.851 171 N CB -0.476 38.009 38.487 -0.003 0.000 1.136 171 N HN 0.215 nan 8.380 nan 0.000 0.572 172 V N 2.619 122.389 119.914 -0.240 0.000 2.284 172 V HA 0.382 4.501 4.120 -0.002 0.000 0.274 172 V C -0.208 175.778 176.094 -0.179 0.000 1.023 172 V CA -0.359 61.889 62.300 -0.087 0.000 0.808 172 V CB 0.168 31.958 31.823 -0.054 0.000 1.035 172 V HN 0.109 nan 8.190 nan 0.000 0.445 173 F N 4.079 124.115 119.950 0.143 0.000 2.445 173 F HA 0.475 5.000 4.527 -0.002 0.000 0.359 173 F C 0.893 176.768 175.800 0.125 0.000 1.101 173 F CA -0.164 57.941 58.000 0.174 0.000 1.177 173 F CB 0.821 40.015 39.000 0.323 0.000 1.110 173 F HN 0.584 nan 8.300 nan 0.000 0.522 174 E N 1.003 121.322 120.200 0.198 0.000 2.416 174 E HA 0.433 4.782 4.350 -0.002 0.000 0.273 174 E C -1.567 175.092 176.600 0.099 0.000 0.935 174 E CA -1.252 55.224 56.400 0.127 0.000 0.784 174 E CB 1.651 31.389 29.700 0.063 0.000 1.301 174 E HN 0.435 nan 8.360 nan 0.000 0.454 175 D N 0.763 121.203 120.400 0.067 0.000 2.414 175 D HA 0.003 4.641 4.640 -0.002 0.000 0.251 175 D C 1.069 177.376 176.300 0.012 0.000 1.252 175 D CA -0.502 53.517 54.000 0.032 0.000 0.999 175 D CB 0.519 41.334 40.800 0.024 0.000 1.093 175 D HN 0.540 nan 8.370 nan 0.000 0.515 176 L N -0.986 120.231 121.223 -0.010 0.000 2.633 176 L HA -0.022 4.317 4.340 -0.002 0.000 0.235 176 L C 1.583 178.445 176.870 -0.015 0.000 1.163 176 L CA 1.238 56.066 54.840 -0.021 0.000 0.859 176 L CB -0.933 41.103 42.059 -0.039 0.000 0.973 176 L HN 0.626 nan 8.230 nan 0.000 0.451 177 T N -4.554 109.997 114.554 -0.006 0.000 3.174 177 T HA 0.382 4.731 4.350 -0.002 0.000 0.269 177 T C 1.302 176.004 174.700 0.003 0.000 1.017 177 T CA 0.274 62.371 62.100 -0.003 0.000 0.899 177 T CB 0.814 69.680 68.868 -0.003 0.000 1.077 177 T HN 0.379 nan 8.240 nan 0.000 0.552 178 G N 1.897 110.701 108.800 0.007 0.000 2.179 178 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.260 178 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.260 178 G C -0.068 174.846 174.900 0.022 0.000 0.977 178 G CA -0.306 44.800 45.100 0.011 0.000 0.641 178 G HN 0.607 nan 8.290 nan 0.000 0.533 179 N N 0.821 119.538 118.700 0.029 0.000 2.411 179 N HA 0.248 4.987 4.740 -0.002 0.000 0.259 179 N C 0.567 176.114 175.510 0.062 0.000 1.103 179 N CA -0.306 52.768 53.050 0.040 0.000 0.954 179 N CB 0.962 39.471 38.487 0.037 0.000 1.085 179 N HN 0.454 nan 8.380 nan 0.000 0.485 180 R N 1.494 122.034 120.500 0.067 0.000 2.585 180 R HA 0.021 4.360 4.340 -0.002 0.000 0.275 180 R C 0.177 176.548 176.300 0.118 0.000 1.018 180 R CA -0.293 55.865 56.100 0.097 0.000 1.072 180 R CB 0.409 30.762 30.300 0.087 0.000 0.953 180 R HN 0.382 nan 8.270 nan 0.000 0.419 181 V N 2.667 122.679 119.914 0.164 0.000 2.649 181 V HA 0.263 4.382 4.120 -0.002 0.000 0.292 181 V C 0.734 176.926 176.094 0.163 0.000 1.055 181 V CA -0.289 62.117 62.300 0.176 0.000 1.023 181 V CB 1.670 33.631 31.823 0.229 0.000 0.992 181 V HN 0.886 nan 8.190 nan 0.000 0.480 182 R N 2.288 122.878 120.500 0.150 0.000 2.056 182 R HA 0.218 4.557 4.340 -0.002 0.000 0.215 182 R C 0.254 176.623 176.300 0.115 0.000 1.205 182 R CA 0.226 56.400 56.100 0.122 0.000 1.020 182 R CB -0.067 30.298 30.300 0.107 0.000 0.911 182 R HN 0.792 nan 8.270 nan 0.000 0.451 183 Y N 2.953 123.267 120.300 0.023 0.000 2.442 183 Y HA 0.070 4.619 4.550 -0.002 0.000 0.330 183 Y C -0.309 175.516 175.900 -0.126 0.000 1.129 183 Y CA -0.013 58.059 58.100 -0.046 0.000 1.365 183 Y CB 0.640 39.087 38.460 -0.021 0.000 1.233 183 Y HN 0.095 nan 8.280 nan 0.000 0.529 184 T N 2.346 116.215 114.554 -1.141 0.000 2.896 184 T HA 0.361 4.710 4.350 -0.002 0.000 0.297 184 T C -0.908 172.544 174.700 -2.080 0.000 1.108 184 T CA -1.111 60.006 62.100 -1.639 0.000 1.004 184 T CB 1.683 69.997 68.868 -0.923 0.000 1.159 184 T HN 0.591 nan 8.240 nan 0.000 0.499 185 N N 0.241 117.342 118.700 -2.665 0.000 2.636 185 N HA 0.246 4.984 4.740 -0.002 0.000 0.287 185 N C -1.596 173.168 175.510 -1.244 0.000 1.817 185 N CA -0.693 51.353 53.050 -1.674 0.000 0.842 185 N CB 0.165 37.826 38.487 -1.377 0.000 1.353 185 N HN 0.732 nan 8.380 nan 0.000 0.500 186 W N 0.945 121.810 121.300 -0.725 0.000 2.223 186 W HA 0.178 4.837 4.660 -0.002 0.000 0.334 186 W C 1.221 177.609 176.519 -0.218 0.000 1.334 186 W CA -0.489 56.655 57.345 -0.335 0.000 1.246 186 W CB 0.286 29.598 29.460 -0.248 0.000 1.184 186 W HN 0.226 nan 8.180 nan 0.000 0.563 187 N N 2.108 120.914 118.700 0.176 0.000 2.453 187 N HA -0.049 4.690 4.740 -0.002 0.000 0.253 187 N C -0.320 175.231 175.510 0.068 0.000 1.252 187 N CA -0.063 53.037 53.050 0.082 0.000 0.917 187 N CB 0.550 39.093 38.487 0.093 0.000 1.117 187 N HN 0.328 nan 8.380 nan 0.000 0.442 188 E N 1.024 121.237 120.200 0.023 0.000 2.480 188 E HA 0.260 4.608 4.350 -0.002 0.000 0.258 188 E C 0.907 177.506 176.600 -0.002 0.000 0.984 188 E CA 1.558 57.961 56.400 0.004 0.000 0.930 188 E CB -0.386 29.311 29.700 -0.005 0.000 0.936 188 E HN 0.718 nan 8.360 nan 0.000 0.466 189 G N 3.588 112.373 108.800 -0.025 0.000 2.194 189 G HA2 -0.193 3.766 3.960 -0.002 0.000 0.236 189 G HA3 -0.193 3.766 3.960 -0.002 0.000 0.236 189 G C -0.126 174.729 174.900 -0.075 0.000 0.987 189 G CA 0.101 45.177 45.100 -0.041 0.000 0.635 189 G HN 0.484 nan 8.290 nan 0.000 0.520 190 E N 1.068 121.216 120.200 -0.086 0.000 2.221 190 E HA 0.550 4.899 4.350 -0.002 0.000 0.268 190 E C -2.590 173.677 176.600 -0.556 0.000 0.933 190 E CA -1.909 54.371 56.400 -0.199 0.000 0.809 190 E CB 2.193 31.905 29.700 0.021 0.000 1.190 190 E HN 0.234 nan 8.360 nan 0.000 0.406 191 P HA 0.172 nan 4.420 nan 0.000 0.285 191 P C -0.083 177.020 177.300 -0.329 0.000 1.259 191 P CA -0.308 62.323 63.100 -0.782 0.000 0.794 191 P CB 0.744 31.728 31.700 -1.194 0.000 0.940 192 N N 1.621 120.223 118.700 -0.163 0.000 2.184 192 N HA -0.052 4.686 4.740 -0.002 0.000 0.206 192 N C 0.436 175.927 175.510 -0.032 0.000 1.151 192 N CA -0.310 52.690 53.050 -0.084 0.000 0.878 192 N CB -1.028 37.425 38.487 -0.058 0.000 1.014 192 N HN 0.265 nan 8.380 nan 0.000 0.512 193 N N 0.119 118.817 118.700 -0.003 0.000 2.716 193 N HA -0.186 4.553 4.740 -0.002 0.000 0.250 193 N C -0.276 175.246 175.510 0.021 0.000 1.033 193 N CA 0.778 53.843 53.050 0.026 0.000 0.727 193 N CB -1.419 37.078 38.487 0.016 0.000 0.950 193 N HN 0.406 nan 8.380 nan 0.000 0.541 194 V N -3.385 116.543 119.914 0.023 0.000 3.489 194 V HA 0.840 4.958 4.120 -0.002 0.000 0.297 194 V C 1.933 178.046 176.094 0.031 0.000 1.071 194 V CA -0.021 62.292 62.300 0.021 0.000 1.074 194 V CB 0.731 32.565 31.823 0.018 0.000 1.188 194 V HN 0.703 nan 8.190 nan 0.000 0.458 195 G N 1.447 110.262 108.800 0.026 0.000 2.527 195 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.268 195 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.268 195 G C 0.743 175.658 174.900 0.025 0.000 1.175 195 G CA 1.111 46.228 45.100 0.029 0.000 0.962 195 G HN 2.342 nan 8.290 nan 0.000 0.560 196 S N 0.674 116.391 115.700 0.029 0.000 2.597 196 S HA 0.555 5.024 4.470 -0.002 0.000 0.224 196 S C 1.096 175.713 174.600 0.027 0.000 0.955 196 S CA 0.953 59.167 58.200 0.024 0.000 0.933 196 S CB 0.167 63.381 63.200 0.023 0.000 0.788 196 S HN 2.699 nan 8.310 nan 0.000 0.488 197 G N 0.553 109.374 108.800 0.035 0.000 2.453 197 G HA2 0.193 4.152 3.960 -0.002 0.000 0.665 197 G HA3 0.193 4.152 3.960 -0.002 0.000 0.665 197 G C -1.630 173.308 174.900 0.064 0.000 1.411 197 G CA -1.095 44.028 45.100 0.039 0.000 0.889 197 G HN 0.233 nan 8.290 nan 0.000 0.651 198 E N 0.924 121.172 120.200 0.079 0.000 2.316 198 E HA 0.332 4.681 4.350 -0.002 0.000 0.254 198 E C -0.314 176.376 176.600 0.151 0.000 0.902 198 E CA -0.908 55.566 56.400 0.123 0.000 0.801 198 E CB 1.232 31.007 29.700 0.125 0.000 1.270 198 E HN 0.350 nan 8.360 nan 0.000 0.414 199 N N 0.851 119.639 118.700 0.145 0.000 2.184 199 N HA 0.123 4.862 4.740 -0.002 0.000 0.206 199 N C -0.339 175.292 175.510 0.202 0.000 1.151 199 N CA 0.067 53.196 53.050 0.130 0.000 0.878 199 N CB 0.544 39.054 38.487 0.038 0.000 1.014 199 N HN 0.271 nan 8.380 nan 0.000 0.512 200 c N 0.087 118.837 118.600 0.249 0.000 2.531 200 c HA 0.723 5.292 4.570 -0.002 0.000 0.369 200 c C 0.174 174.446 174.090 0.303 0.000 1.258 200 c CA -0.567 55.921 56.329 0.264 0.000 1.876 200 c CB 2.110 44.790 42.510 0.283 0.000 2.256 200 c HN -0.044 nan 8.230 nan 0.000 0.510 201 V N 1.617 121.667 119.914 0.228 0.000 2.709 201 V HA 0.698 4.817 4.120 -0.002 0.000 0.308 201 V C -0.510 175.525 176.094 -0.098 0.000 1.062 201 V CA -0.421 61.916 62.300 0.061 0.000 0.901 201 V CB 1.657 33.410 31.823 -0.115 0.000 1.003 201 V HN 0.801 nan 8.190 nan 0.000 0.425 202 V N 2.383 122.138 119.914 -0.265 0.000 2.769 202 V HA 0.794 4.913 4.120 -0.002 0.000 0.312 202 V C -0.861 175.034 176.094 -0.331 0.000 1.061 202 V CA -1.041 60.997 62.300 -0.437 0.000 0.931 202 V CB 1.914 33.221 31.823 -0.861 0.000 1.010 202 V HN 0.743 nan 8.190 nan 0.000 0.433 203 L N 4.199 125.242 121.223 -0.301 0.000 2.257 203 L HA 0.575 4.914 4.340 -0.002 0.000 0.290 203 L C -0.183 176.630 176.870 -0.095 0.000 1.044 203 L CA 0.013 54.760 54.840 -0.155 0.000 0.810 203 L CB 0.591 42.555 42.059 -0.158 0.000 1.193 203 L HN 0.751 nan 8.230 nan 0.000 0.425 204 L N 3.196 124.407 121.223 -0.021 0.000 2.476 204 L HA 0.200 4.539 4.340 -0.002 0.000 0.255 204 L C 1.639 178.507 176.870 -0.002 0.000 1.218 204 L CA 0.133 54.964 54.840 -0.015 0.000 0.819 204 L CB 0.534 42.602 42.059 0.015 0.000 1.119 204 L HN 0.797 nan 8.230 nan 0.000 0.485 205 T N -2.872 111.683 114.554 0.002 0.000 3.098 205 T HA -0.097 4.252 4.350 -0.002 0.000 0.266 205 T C 0.998 175.703 174.700 0.009 0.000 1.145 205 T CA 0.977 63.080 62.100 0.005 0.000 1.092 205 T CB -0.569 68.304 68.868 0.009 0.000 0.908 205 T HN 0.730 nan 8.240 nan 0.000 0.526 206 N N 0.646 119.353 118.700 0.012 0.000 2.230 206 N HA 0.295 5.034 4.740 -0.002 0.000 0.202 206 N C 1.449 176.968 175.510 0.015 0.000 1.119 206 N CA 0.301 53.358 53.050 0.011 0.000 0.851 206 N CB -0.094 38.398 38.487 0.009 0.000 0.990 206 N HN 0.509 nan 8.380 nan 0.000 0.497 207 G N -0.264 108.553 108.800 0.029 0.000 2.199 207 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.254 207 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.254 207 G C -0.068 174.886 174.900 0.090 0.000 0.982 207 G CA 0.283 45.416 45.100 0.054 0.000 0.632 207 G HN 0.368 nan 8.290 nan 0.000 0.529 208 K N -0.326 120.108 120.400 0.056 0.000 2.107 208 K HA 0.521 4.839 4.320 -0.002 0.000 0.251 208 K C 0.051 176.780 176.600 0.215 0.000 1.012 208 K CA -0.522 55.781 56.287 0.026 0.000 0.920 208 K CB 0.508 33.009 32.500 0.003 0.000 1.033 208 K HN 0.225 nan 8.250 nan 0.000 0.478 209 W N 0.368 121.582 121.300 -0.143 0.000 2.578 209 W HA 0.366 5.025 4.660 -0.001 0.000 0.346 209 W C 0.250 176.817 176.519 0.080 0.000 1.075 209 W CA -0.839 56.407 57.345 -0.166 0.000 1.233 209 W CB 0.175 29.306 29.460 -0.549 0.000 1.358 209 W HN 0.498 nan 8.180 nan 0.000 0.574 210 N N 1.646 120.522 118.700 0.293 0.000 2.260 210 N HA 0.177 4.916 4.740 -0.002 0.000 0.293 210 N C -1.452 174.209 175.510 0.252 0.000 1.058 210 N CA -0.489 52.719 53.050 0.264 0.000 0.824 210 N CB 1.355 39.897 38.487 0.091 0.000 1.551 210 N HN 0.349 nan 8.380 nan 0.000 0.475 211 D N 1.491 122.056 120.400 0.275 0.000 2.304 211 D HA 0.400 5.039 4.640 -0.002 0.000 0.250 211 D C 0.139 176.528 176.300 0.149 0.000 1.107 211 D CA -0.323 53.824 54.000 0.244 0.000 0.885 211 D CB 1.158 42.097 40.800 0.230 0.000 1.192 211 D HN 0.277 nan 8.370 nan 0.000 0.436 212 V N -2.459 117.552 119.914 0.161 0.000 3.181 212 V HA 0.647 4.766 4.120 -0.002 0.000 0.308 212 V C -3.036 173.199 176.094 0.235 0.000 1.214 212 V CA -2.721 59.680 62.300 0.169 0.000 1.053 212 V CB 1.627 33.519 31.823 0.115 0.000 1.069 212 V HN 0.285 nan 8.190 nan 0.000 0.441 213 P HA 0.279 nan 4.420 nan 0.000 0.267 213 P C 0.572 178.052 177.300 0.300 0.000 1.205 213 P CA 0.026 63.255 63.100 0.214 0.000 0.765 213 P CB 0.650 32.451 31.700 0.168 0.000 0.828 214 c N 1.497 120.234 118.600 0.227 0.000 2.419 214 c HA -0.111 4.458 4.570 -0.002 0.000 0.283 214 c C 2.385 176.600 174.090 0.209 0.000 1.373 214 c CA 1.725 58.178 56.329 0.206 0.000 1.781 214 c CB -1.685 40.866 42.510 0.067 0.000 1.886 214 c HN 0.626 nan 8.230 nan 0.000 0.520 215 S N -0.321 115.482 115.700 0.173 0.000 2.522 215 S HA -0.006 4.463 4.470 -0.002 0.000 0.227 215 S C 0.048 174.739 174.600 0.152 0.000 0.986 215 S CA 0.402 58.680 58.200 0.130 0.000 0.929 215 S CB -0.290 62.958 63.200 0.080 0.000 0.769 215 S HN 0.533 nan 8.310 nan 0.000 0.529 216 D N 2.312 122.846 120.400 0.224 0.000 2.344 216 D HA 0.428 5.066 4.640 -0.002 0.000 0.244 216 D C -0.433 175.901 176.300 0.056 0.000 1.134 216 D CA 0.183 54.235 54.000 0.088 0.000 0.930 216 D CB 1.169 42.022 40.800 0.088 0.000 1.175 216 D HN 0.118 nan 8.370 nan 0.000 0.437 217 S N 0.617 116.132 115.700 -0.308 0.000 2.437 217 S HA 0.628 5.097 4.470 -0.002 0.000 0.305 217 S C -0.694 173.479 174.600 -0.712 0.000 1.109 217 S CA -0.545 57.503 58.200 -0.255 0.000 1.099 217 S CB 0.365 63.485 63.200 -0.134 0.000 1.004 217 S HN 0.235 nan 8.310 nan 0.000 0.475 218 F N 0.530 120.412 119.950 -0.115 0.000 2.692 218 F HA 0.518 5.044 4.527 -0.002 0.000 0.320 218 F C 0.006 175.766 175.800 -0.067 0.000 1.123 218 F CA -1.180 56.669 58.000 -0.252 0.000 0.961 218 F CB 0.764 39.333 39.000 -0.719 0.000 1.383 218 F HN 0.277 nan 8.300 nan 0.000 0.483 219 L N 1.253 122.566 121.223 0.151 0.000 2.476 219 L HA 0.512 4.851 4.340 -0.002 0.000 0.255 219 L C -0.403 176.577 176.870 0.184 0.000 1.218 219 L CA -0.605 54.313 54.840 0.130 0.000 0.819 219 L CB 0.825 42.934 42.059 0.083 0.000 1.119 219 L HN 0.387 nan 8.230 nan 0.000 0.485 220 V N 1.410 121.426 119.914 0.170 0.000 2.709 220 V HA 0.491 4.609 4.120 -0.002 0.000 0.308 220 V C -0.769 175.399 176.094 0.124 0.000 1.062 220 V CA -0.490 61.920 62.300 0.183 0.000 0.901 220 V CB 2.259 34.196 31.823 0.190 0.000 1.003 220 V HN 0.353 nan 8.190 nan 0.000 0.425 221 V N 6.301 126.272 119.914 0.095 0.000 2.384 221 V HA 0.452 4.571 4.120 -0.002 0.000 0.287 221 V C 0.117 176.270 176.094 0.098 0.000 1.020 221 V CA -0.469 61.889 62.300 0.096 0.000 0.850 221 V CB 1.283 33.124 31.823 0.031 0.000 0.987 221 V HN 1.025 nan 8.190 nan 0.000 0.436 222 c N 4.029 122.713 118.600 0.139 0.000 2.364 222 c HA 0.619 5.188 4.570 -0.002 0.000 0.356 222 c C 0.320 174.395 174.090 -0.025 0.000 1.201 222 c CA -0.525 55.799 56.329 -0.007 0.000 2.227 222 c CB 0.847 43.375 42.510 0.031 0.000 2.387 222 c HN 0.957 nan 8.230 nan 0.000 0.546 223 E N 1.013 120.991 120.200 -0.370 0.000 2.222 223 E HA 0.671 5.020 4.350 -0.002 0.000 0.267 223 E C -1.816 174.345 176.600 -0.731 0.000 0.884 223 E CA -0.285 55.948 56.400 -0.279 0.000 0.764 223 E CB 1.021 30.724 29.700 0.004 0.000 1.169 223 E HN 0.570 nan 8.360 nan 0.000 0.413 224 F N 1.123 121.044 119.950 -0.048 0.000 2.588 224 F HA 0.383 4.910 4.527 -0.001 0.000 0.314 224 F C 0.428 176.207 175.800 -0.035 0.000 1.069 224 F CA -0.694 57.319 58.000 0.020 0.000 0.931 224 F CB 2.113 41.181 39.000 0.113 0.000 1.260 224 F HN 0.478 nan 8.300 nan 0.000 0.465 225 S N 0.000 115.800 115.700 0.167 0.000 2.498 225 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 225 S CA 0.000 58.210 58.200 0.017 0.000 1.107 225 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 225 S HN 0.000 nan 8.310 nan 0.000 0.517