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 1y8p_1_B DATA FIRST_RESID 128 DATA SEQUENCE SYPPHMQVLL PALSPTMTMG TVQRWEKKVG EKLSEGDLLA EIETDKATIG DATA SEQUENCE FEVQEEGYLA KILVPEGTRD VPLGTPLCII VEKEADISAF ADYXXXXXTD DATA SEQUENCE LK 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 128 S HA 0.000 nan 4.470 nan 0.000 0.327 128 S C 0.000 174.405 174.600 -0.325 0.000 1.055 128 S CA 0.000 58.073 58.200 -0.211 0.000 1.107 128 S CB 0.000 63.171 63.200 -0.048 0.000 0.593 129 Y N 2.610 122.787 120.300 -0.204 0.000 2.357 129 Y HA 0.378 4.928 4.550 0.000 0.000 0.340 129 Y C -1.959 173.857 175.900 -0.140 0.000 1.260 129 Y CA -0.709 57.177 58.100 -0.357 0.000 1.425 129 Y CB -0.179 37.905 38.460 -0.627 0.000 1.326 129 Y HN 0.320 nan 8.280 nan 0.000 0.580 130 P HA 0.151 nan 4.420 nan 0.000 0.276 130 P C -2.654 174.839 177.300 0.322 0.000 1.252 130 P CA -1.597 61.589 63.100 0.144 0.000 0.802 130 P CB -0.188 31.585 31.700 0.122 0.000 1.035 131 P HA -0.073 nan 4.420 nan 0.000 0.259 131 P C -0.440 177.062 177.300 0.337 0.000 1.163 131 P CA 1.299 64.543 63.100 0.240 0.000 0.760 131 P CB -0.242 31.538 31.700 0.133 0.000 0.762 132 H N 1.859 121.011 119.070 0.137 0.000 3.017 132 H HA 0.566 5.122 4.556 0.000 0.000 0.346 132 H C -1.547 173.802 175.328 0.034 0.000 1.286 132 H CA -1.091 55.014 56.048 0.095 0.000 1.120 132 H CB 1.260 31.118 29.762 0.160 0.000 1.860 132 H HN 0.242 nan 8.280 nan 0.000 0.542 133 M N 1.729 121.302 119.600 -0.044 0.000 2.393 133 M HA 0.262 4.742 4.480 0.000 0.000 0.316 133 M C -1.100 175.181 176.300 -0.032 0.000 1.087 133 M CA -0.510 54.741 55.300 -0.082 0.000 0.937 133 M CB 2.491 35.075 32.600 -0.027 0.000 1.668 133 M HN 0.727 nan 8.290 nan 0.000 0.438 134 Q N 2.301 122.085 119.800 -0.028 0.000 2.303 134 Q HA 0.406 4.746 4.340 0.000 0.000 0.257 134 Q C -0.835 175.195 176.000 0.050 0.000 0.941 134 Q CA -0.488 55.329 55.803 0.024 0.000 0.931 134 Q CB 1.915 30.674 28.738 0.036 0.000 1.215 134 Q HN 0.462 nan 8.270 nan 0.000 0.437 135 V N 5.628 125.593 119.914 0.085 0.000 2.415 135 V HA 0.098 4.218 4.120 0.000 0.000 0.267 135 V C 0.162 176.350 176.094 0.156 0.000 1.042 135 V CA -0.013 62.374 62.300 0.144 0.000 1.000 135 V CB -0.233 31.718 31.823 0.214 0.000 1.015 135 V HN 0.621 nan 8.190 nan 0.000 0.478 136 L N 5.114 126.411 121.223 0.123 0.000 2.375 136 L HA 0.432 4.772 4.340 0.000 0.000 0.271 136 L C 0.030 176.928 176.870 0.047 0.000 1.107 136 L CA -0.784 54.103 54.840 0.078 0.000 0.806 136 L CB 0.951 43.040 42.059 0.049 0.000 1.146 136 L HN 0.452 nan 8.230 nan 0.000 0.447 137 L N 5.053 126.254 121.223 -0.037 0.000 2.456 137 L HA 0.331 4.671 4.340 0.000 0.000 0.277 137 L C -2.275 174.500 176.870 -0.159 0.000 1.124 137 L CA -0.913 53.816 54.840 -0.184 0.000 0.880 137 L CB 0.096 42.053 42.059 -0.169 0.000 1.192 137 L HN 0.305 nan 8.230 nan 0.000 0.463 138 P HA 0.311 nan 4.420 nan 0.000 0.280 138 P C -1.337 175.893 177.300 -0.117 0.000 1.272 138 P CA -0.782 62.258 63.100 -0.099 0.000 0.819 138 P CB 0.770 32.455 31.700 -0.025 0.000 1.122 139 A N 1.558 124.339 122.820 -0.065 0.000 2.541 139 A HA 0.094 4.414 4.320 0.000 0.000 0.293 139 A C 0.689 178.243 177.584 -0.051 0.000 1.307 139 A CA 0.134 52.136 52.037 -0.059 0.000 0.978 139 A CB -1.329 17.650 19.000 -0.034 0.000 1.111 139 A HN 0.422 nan 8.150 nan 0.000 0.535 140 L N 1.920 123.097 121.223 -0.076 0.000 2.599 140 L HA 0.141 4.481 4.340 0.000 0.000 0.230 140 L C 1.256 178.110 176.870 -0.026 0.000 1.141 140 L CA 1.188 55.998 54.840 -0.049 0.000 0.877 140 L CB -1.056 40.950 42.059 -0.088 0.000 1.009 140 L HN 0.755 nan 8.230 nan 0.000 0.447 141 S N -1.597 114.084 115.700 -0.031 0.000 2.556 141 S HA 0.516 4.986 4.470 0.000 0.000 0.271 141 S C -2.153 172.434 174.600 -0.020 0.000 1.135 141 S CA -0.914 57.273 58.200 -0.022 0.000 0.858 141 S CB 1.750 64.933 63.200 -0.028 0.000 1.114 141 S HN -0.124 nan 8.310 nan 0.000 0.468 142 P HA -0.022 nan 4.420 nan 0.000 0.221 142 P C 0.978 178.269 177.300 -0.016 0.000 1.145 142 P CA 1.568 64.661 63.100 -0.013 0.000 0.795 142 P CB -0.346 31.349 31.700 -0.010 0.000 0.775 143 T N -5.963 108.579 114.554 -0.019 0.000 3.040 143 T HA 0.247 4.597 4.350 0.000 0.000 0.266 143 T C 0.727 175.411 174.700 -0.026 0.000 1.005 143 T CA -0.397 61.691 62.100 -0.020 0.000 0.906 143 T CB -0.494 68.364 68.868 -0.017 0.000 1.082 143 T HN -0.045 nan 8.240 nan 0.000 0.531 144 M N 3.972 123.552 119.600 -0.032 0.000 2.261 144 M HA 0.070 4.551 4.480 0.000 0.000 0.350 144 M C 1.052 177.327 176.300 -0.042 0.000 1.343 144 M CA 0.930 56.205 55.300 -0.042 0.000 1.003 144 M CB 0.654 33.221 32.600 -0.056 0.000 1.848 144 M HN 0.381 nan 8.290 nan 0.000 0.456 145 T N 2.101 116.631 114.554 -0.041 0.000 2.975 145 T HA 0.354 4.704 4.350 0.000 0.000 0.261 145 T C 0.145 174.818 174.700 -0.044 0.000 0.984 145 T CA -0.082 61.996 62.100 -0.037 0.000 0.911 145 T CB 0.127 68.978 68.868 -0.028 0.000 1.127 145 T HN 0.783 nan 8.240 nan 0.000 0.514 146 M N -0.858 118.711 119.600 -0.052 0.000 2.773 146 M HA 0.792 5.272 4.480 0.000 0.000 0.270 146 M C -1.396 174.861 176.300 -0.072 0.000 1.238 146 M CA -1.011 54.254 55.300 -0.058 0.000 0.832 146 M CB 1.611 34.186 32.600 -0.043 0.000 1.672 146 M HN 0.065 nan 8.290 nan 0.000 0.480 147 G N 0.278 109.029 108.800 -0.083 0.000 2.742 147 G HA2 0.592 4.552 3.960 0.000 0.000 0.296 147 G HA3 0.592 4.552 3.960 0.000 0.000 0.296 147 G C -1.750 173.094 174.900 -0.094 0.000 1.436 147 G CA -0.546 44.496 45.100 -0.097 0.000 0.928 147 G HN 0.730 nan 8.290 nan 0.000 0.520 148 T N 1.087 115.588 114.554 -0.088 0.000 2.780 148 T HA 0.340 4.690 4.350 0.000 0.000 0.294 148 T C 0.554 175.182 174.700 -0.121 0.000 0.949 148 T CA -0.132 61.918 62.100 -0.083 0.000 1.074 148 T CB 1.318 70.148 68.868 -0.063 0.000 0.910 148 T HN 0.384 nan 8.240 nan 0.000 0.501 149 V N 5.294 125.130 119.914 -0.130 0.000 2.326 149 V HA 0.073 4.194 4.120 0.000 0.000 0.249 149 V C 1.536 177.519 176.094 -0.184 0.000 1.114 149 V CA 0.050 62.219 62.300 -0.219 0.000 1.028 149 V CB 0.285 31.967 31.823 -0.235 0.000 1.170 149 V HN 0.914 nan 8.190 nan 0.000 0.494 150 Q N 4.447 124.141 119.800 -0.176 0.000 2.096 150 Q HA 0.052 4.392 4.340 0.000 0.000 0.197 150 Q C 1.181 177.116 176.000 -0.107 0.000 0.964 150 Q CA 1.230 56.965 55.803 -0.112 0.000 0.838 150 Q CB 0.424 29.109 28.738 -0.088 0.000 0.906 150 Q HN 0.697 nan 8.270 nan 0.000 0.444 151 R N -1.044 119.353 120.500 -0.171 0.000 2.643 151 R HA 0.251 4.591 4.340 0.000 0.000 0.269 151 R C -2.081 174.097 176.300 -0.204 0.000 1.037 151 R CA -0.636 55.400 56.100 -0.107 0.000 0.894 151 R CB 0.987 31.267 30.300 -0.033 0.000 1.238 151 R HN 0.101 nan 8.270 nan 0.000 0.459 152 W N 2.686 124.001 121.300 0.026 0.000 2.365 152 W HA 0.298 4.958 4.660 0.000 0.000 0.316 152 W C 0.889 177.421 176.519 0.022 0.000 1.164 152 W CA -0.264 57.099 57.345 0.029 0.000 1.204 152 W CB 1.381 30.856 29.460 0.025 0.000 1.213 152 W HN 0.498 nan 8.180 nan 0.000 0.539 153 E N 1.840 122.198 120.200 0.262 0.000 2.476 153 E HA 0.088 4.438 4.350 0.000 0.000 0.199 153 E C 0.214 176.902 176.600 0.147 0.000 1.021 153 E CA 0.461 56.953 56.400 0.154 0.000 0.907 153 E CB 0.410 30.159 29.700 0.081 0.000 0.974 153 E HN 0.256 nan 8.360 nan 0.000 0.489 154 K N 0.983 121.508 120.400 0.207 0.000 2.328 154 K HA 0.435 4.755 4.320 0.000 0.000 0.246 154 K C -0.041 176.604 176.600 0.075 0.000 0.955 154 K CA -0.534 55.823 56.287 0.117 0.000 0.817 154 K CB 2.429 34.984 32.500 0.091 0.000 1.208 154 K HN -0.169 nan 8.250 nan 0.000 0.432 155 K N 0.902 121.319 120.400 0.028 0.000 2.123 155 K HA 0.321 4.641 4.320 0.000 0.000 0.259 155 K C -0.211 176.368 176.600 -0.036 0.000 0.960 155 K CA -0.957 55.324 56.287 -0.010 0.000 0.872 155 K CB 1.686 34.191 32.500 0.010 0.000 1.079 155 K HN 0.184 nan 8.250 nan 0.000 0.440 156 V N 2.216 122.084 119.914 -0.077 0.000 2.539 156 V HA -0.017 4.103 4.120 0.000 0.000 0.300 156 V C 1.362 177.452 176.094 -0.008 0.000 1.019 156 V CA 1.853 64.112 62.300 -0.067 0.000 1.160 156 V CB -0.130 31.643 31.823 -0.083 0.000 0.901 156 V HN 1.202 nan 8.190 nan 0.000 0.481 157 G N 3.593 112.409 108.800 0.027 0.000 2.195 157 G HA2 -0.170 3.790 3.960 0.000 0.000 0.224 157 G HA3 -0.170 3.790 3.960 0.000 0.000 0.224 157 G C 0.046 175.036 174.900 0.150 0.000 0.990 157 G CA 0.006 45.149 45.100 0.072 0.000 0.639 157 G HN 0.628 nan 8.290 nan 0.000 0.514 158 E N 0.772 121.040 120.200 0.114 0.000 2.313 158 E HA 0.386 4.736 4.350 0.000 0.000 0.272 158 E C 0.363 177.006 176.600 0.072 0.000 1.038 158 E CA -0.587 55.875 56.400 0.104 0.000 0.863 158 E CB 1.030 30.755 29.700 0.040 0.000 1.060 158 E HN 0.198 nan 8.360 nan 0.000 0.402 159 K N 2.278 122.654 120.400 -0.040 0.000 2.319 159 K HA 0.185 4.506 4.320 0.000 0.000 0.265 159 K C -0.761 175.676 176.600 -0.272 0.000 1.000 159 K CA 0.128 56.164 56.287 -0.418 0.000 0.943 159 K CB 0.385 32.679 32.500 -0.344 0.000 0.950 159 K HN 0.381 nan 8.250 nan 0.000 0.485 160 L N 1.953 122.976 121.223 -0.335 0.000 2.439 160 L HA 0.290 4.630 4.340 0.000 0.000 0.270 160 L C -0.575 176.188 176.870 -0.179 0.000 0.972 160 L CA -0.730 53.997 54.840 -0.190 0.000 0.836 160 L CB 2.130 44.105 42.059 -0.139 0.000 1.255 160 L HN 0.518 nan 8.230 nan 0.000 0.404 161 S N 0.576 116.199 115.700 -0.129 0.000 2.651 161 S HA 0.238 4.708 4.470 0.000 0.000 0.291 161 S C -0.310 174.237 174.600 -0.088 0.000 1.141 161 S CA -0.674 57.465 58.200 -0.103 0.000 1.027 161 S CB 1.820 64.971 63.200 -0.082 0.000 1.043 161 S HN 0.644 nan 8.310 nan 0.000 0.530 162 E N 0.488 120.643 120.200 -0.074 0.000 2.729 162 E HA 0.220 4.570 4.350 0.000 0.000 0.246 162 E C 1.118 177.676 176.600 -0.070 0.000 0.984 162 E CA 0.934 57.292 56.400 -0.069 0.000 0.951 162 E CB -0.565 29.104 29.700 -0.052 0.000 0.914 162 E HN 0.914 nan 8.360 nan 0.000 0.509 163 G N 3.996 112.744 108.800 -0.087 0.000 2.213 163 G HA2 -0.226 3.734 3.960 0.000 0.000 0.226 163 G HA3 -0.226 3.734 3.960 0.000 0.000 0.226 163 G C -0.103 174.748 174.900 -0.082 0.000 0.992 163 G CA -0.039 45.012 45.100 -0.081 0.000 0.632 163 G HN 0.655 nan 8.290 nan 0.000 0.511 164 D N 0.305 120.655 120.400 -0.083 0.000 2.443 164 D HA 0.277 4.917 4.640 0.000 0.000 0.234 164 D C 0.776 177.026 176.300 -0.085 0.000 1.172 164 D CA -0.029 53.928 54.000 -0.071 0.000 0.878 164 D CB 0.941 41.700 40.800 -0.067 0.000 1.204 164 D HN 0.332 nan 8.370 nan 0.000 0.453 165 L N 2.556 123.747 121.223 -0.054 0.000 2.361 165 L HA 0.046 4.386 4.340 0.000 0.000 0.278 165 L C 0.501 177.355 176.870 -0.027 0.000 1.113 165 L CA 0.006 54.819 54.840 -0.046 0.000 0.849 165 L CB 0.756 42.806 42.059 -0.017 0.000 1.155 165 L HN 0.344 nan 8.230 nan 0.000 0.452 166 L N 5.256 126.449 121.223 -0.050 0.000 2.362 166 L HA 0.674 5.014 4.340 0.000 0.000 0.204 166 L C 0.406 177.335 176.870 0.099 0.000 1.060 166 L CA 1.146 56.010 54.840 0.039 0.000 0.827 166 L CB -0.054 41.976 42.059 -0.049 0.000 1.027 166 L HN 0.754 nan 8.230 nan 0.000 0.474 167 A N -0.862 121.969 122.820 0.019 0.000 2.594 167 A HA 0.595 4.915 4.320 0.000 0.000 0.296 167 A C -1.373 176.169 177.584 -0.070 0.000 1.061 167 A CA -0.729 51.230 52.037 -0.129 0.000 0.689 167 A CB 0.702 19.415 19.000 -0.478 0.000 1.280 167 A HN 0.010 nan 8.150 nan 0.000 0.406 168 E N 1.043 121.171 120.200 -0.120 0.000 2.223 168 E HA 0.405 4.756 4.350 0.000 0.000 0.282 168 E C -1.032 175.486 176.600 -0.138 0.000 1.046 168 E CA 0.015 56.362 56.400 -0.088 0.000 0.857 168 E CB 0.973 30.629 29.700 -0.073 0.000 1.055 168 E HN 0.410 nan 8.360 nan 0.000 0.409 169 I N 2.438 122.942 120.570 -0.110 0.000 2.330 169 I HA 0.084 4.254 4.170 0.000 0.000 0.289 169 I C 0.537 176.591 176.117 -0.105 0.000 1.001 169 I CA -0.231 60.980 61.300 -0.148 0.000 1.193 169 I CB 1.213 39.089 38.000 -0.207 0.000 1.345 169 I HN 0.329 nan 8.210 nan 0.000 0.461 170 E N 5.010 125.151 120.200 -0.099 0.000 2.197 170 E HA 0.492 4.842 4.350 0.000 0.000 0.281 170 E C -0.305 176.253 176.600 -0.070 0.000 0.995 170 E CA -0.334 56.023 56.400 -0.072 0.000 0.808 170 E CB 0.978 30.642 29.700 -0.060 0.000 1.093 170 E HN 0.720 nan 8.360 nan 0.000 0.394 171 T N 0.343 114.862 114.554 -0.058 0.000 2.735 171 T HA 0.173 4.523 4.350 0.000 0.000 0.262 171 T C 0.803 175.480 174.700 -0.038 0.000 0.955 171 T CA -0.504 61.565 62.100 -0.051 0.000 1.022 171 T CB 0.612 69.449 68.868 -0.052 0.000 1.455 171 T HN 0.312 nan 8.240 nan 0.000 0.583 172 D N -0.317 120.063 120.400 -0.034 0.000 2.264 172 D HA 0.024 4.664 4.640 0.000 0.000 0.208 172 D C 1.439 177.725 176.300 -0.024 0.000 0.966 172 D CA 0.943 54.927 54.000 -0.027 0.000 0.864 172 D CB 0.137 40.921 40.800 -0.026 0.000 0.933 172 D HN 0.391 nan 8.370 nan 0.000 0.499 173 K N -1.116 119.269 120.400 -0.026 0.000 2.474 173 K HA 0.478 4.798 4.320 0.000 0.000 0.204 173 K C 0.201 176.789 176.600 -0.021 0.000 1.220 173 K CA 0.142 56.416 56.287 -0.021 0.000 0.966 173 K CB 1.795 34.282 32.500 -0.021 0.000 1.049 173 K HN 0.039 nan 8.250 nan 0.000 0.554 174 A N 0.451 123.256 122.820 -0.025 0.000 2.586 174 A HA 0.552 4.872 4.320 0.000 0.000 0.290 174 A C -1.342 176.224 177.584 -0.029 0.000 1.086 174 A CA -0.513 51.510 52.037 -0.023 0.000 0.665 174 A CB 1.065 20.053 19.000 -0.020 0.000 1.279 174 A HN -0.070 nan 8.150 nan 0.000 0.423 175 T N 1.794 116.333 114.554 -0.025 0.000 2.853 175 T HA 0.506 4.856 4.350 0.000 0.000 0.317 175 T C -0.225 174.461 174.700 -0.023 0.000 1.059 175 T CA 0.217 62.299 62.100 -0.030 0.000 0.954 175 T CB -0.460 68.392 68.868 -0.027 0.000 0.994 175 T HN 0.399 nan 8.240 nan 0.000 0.479 176 I N 2.314 122.869 120.570 -0.026 0.000 2.365 176 I HA 0.396 4.566 4.170 0.000 0.000 0.291 176 I C 1.187 177.313 176.117 0.014 0.000 1.004 176 I CA -0.533 60.763 61.300 -0.006 0.000 1.311 176 I CB 1.084 39.076 38.000 -0.012 0.000 1.401 176 I HN 0.607 nan 8.210 nan 0.000 0.491 177 G N 6.234 115.053 108.800 0.031 0.000 2.394 177 G HA2 0.225 4.185 3.960 0.000 0.000 0.298 177 G HA3 0.225 4.185 3.960 0.000 0.000 0.298 177 G C -0.624 174.345 174.900 0.116 0.000 1.087 177 G CA -0.266 44.862 45.100 0.047 0.000 1.035 177 G HN 0.371 nan 8.290 nan 0.000 0.420 178 F N 2.541 122.452 119.950 -0.065 0.000 2.472 178 F HA 0.313 4.840 4.527 0.000 0.000 0.364 178 F C 0.556 176.335 175.800 -0.034 0.000 1.090 178 F CA -1.162 56.804 58.000 -0.057 0.000 1.188 178 F CB 0.684 39.631 39.000 -0.088 0.000 1.105 178 F HN 0.451 nan 8.300 nan 0.000 0.536 179 E N 4.391 124.373 120.200 -0.364 0.000 2.231 179 E HA 0.347 4.697 4.350 0.000 0.000 0.277 179 E C -0.792 175.452 176.600 -0.592 0.000 0.999 179 E CA -1.045 55.133 56.400 -0.371 0.000 0.827 179 E CB 1.711 31.308 29.700 -0.171 0.000 1.101 179 E HN 0.391 nan 8.360 nan 0.000 0.393 180 V N 3.777 123.456 119.914 -0.392 0.000 2.509 180 V HA -0.134 3.986 4.120 0.000 0.000 0.297 180 V C 0.726 176.689 176.094 -0.219 0.000 1.014 180 V CA 0.513 62.630 62.300 -0.303 0.000 1.127 180 V CB 0.340 32.062 31.823 -0.169 0.000 0.925 180 V HN 0.760 nan 8.190 nan 0.000 0.480 181 Q N 2.226 121.913 119.800 -0.187 0.000 2.424 181 Q HA 0.098 4.438 4.340 0.000 0.000 0.204 181 Q C 0.315 176.275 176.000 -0.066 0.000 0.933 181 Q CA 0.477 56.220 55.803 -0.100 0.000 0.929 181 Q CB 0.289 28.995 28.738 -0.055 0.000 1.037 181 Q HN 0.931 nan 8.270 nan 0.000 0.511 182 E N 0.828 120.986 120.200 -0.069 0.000 2.290 182 E HA 0.160 4.510 4.350 0.000 0.000 0.274 182 E C -1.094 175.471 176.600 -0.058 0.000 0.889 182 E CA -0.746 55.624 56.400 -0.049 0.000 0.760 182 E CB 0.926 30.610 29.700 -0.028 0.000 1.206 182 E HN 0.248 nan 8.360 nan 0.000 0.419 183 E N 1.897 122.063 120.200 -0.058 0.000 2.384 183 E HA 0.484 4.834 4.350 0.000 0.000 0.266 183 E C 0.049 176.604 176.600 -0.075 0.000 1.012 183 E CA 0.027 56.380 56.400 -0.080 0.000 0.901 183 E CB 0.709 30.363 29.700 -0.077 0.000 0.967 183 E HN 0.738 nan 8.360 nan 0.000 0.435 184 G N 2.464 111.181 108.800 -0.139 0.000 2.586 184 G HA2 0.192 4.152 3.960 0.000 0.000 0.105 184 G HA3 0.192 4.152 3.960 0.000 0.000 0.105 184 G C -1.743 172.958 174.900 -0.331 0.000 1.129 184 G CA -0.710 44.325 45.100 -0.108 0.000 1.127 184 G HN 0.488 nan 8.290 nan 0.000 0.532 185 Y N -0.359 119.934 120.300 -0.012 0.000 2.470 185 Y HA 0.561 5.111 4.550 0.000 0.000 0.341 185 Y C -0.054 175.820 175.900 -0.044 0.000 1.021 185 Y CA -0.720 57.369 58.100 -0.018 0.000 1.025 185 Y CB 2.418 40.875 38.460 -0.004 0.000 1.266 185 Y HN 0.426 nan 8.280 nan 0.000 0.448 186 L N 3.484 124.755 121.223 0.081 0.000 2.485 186 L HA 0.241 4.581 4.340 0.000 0.000 0.279 186 L C 0.650 177.499 176.870 -0.036 0.000 1.124 186 L CA 0.299 55.132 54.840 -0.013 0.000 0.888 186 L CB 0.820 42.853 42.059 -0.042 0.000 1.217 186 L HN 1.048 nan 8.230 nan 0.000 0.464 187 A N 5.587 128.336 122.820 -0.119 0.000 1.901 187 A HA 0.063 4.384 4.320 0.000 0.000 0.210 187 A C 0.792 178.282 177.584 -0.157 0.000 1.208 187 A CA 0.560 52.503 52.037 -0.156 0.000 0.644 187 A CB 0.279 19.043 19.000 -0.394 0.000 0.863 187 A HN 0.662 nan 8.150 nan 0.000 0.454 188 K N -0.666 119.598 120.400 -0.228 0.000 2.543 188 K HA 0.579 4.899 4.320 0.000 0.000 0.255 188 K C -1.889 174.574 176.600 -0.229 0.000 0.934 188 K CA -0.501 55.686 56.287 -0.167 0.000 0.810 188 K CB 1.499 33.954 32.500 -0.075 0.000 1.315 188 K HN 0.184 nan 8.250 nan 0.000 0.433 189 I N 6.027 126.424 120.570 -0.290 0.000 2.301 189 I HA 0.054 4.224 4.170 0.000 0.000 0.292 189 I C 0.604 176.617 176.117 -0.172 0.000 1.046 189 I CA -0.520 60.530 61.300 -0.417 0.000 1.282 189 I CB 0.958 38.513 38.000 -0.743 0.000 1.409 189 I HN 0.583 nan 8.210 nan 0.000 0.484 190 L N 7.502 128.691 121.223 -0.056 0.000 2.270 190 L HA 0.123 4.463 4.340 0.000 0.000 0.210 190 L C 0.597 177.501 176.870 0.057 0.000 1.104 190 L CA 1.050 55.897 54.840 0.013 0.000 0.804 190 L CB -0.274 41.824 42.059 0.065 0.000 0.937 190 L HN 0.278 nan 8.230 nan 0.000 0.450 191 V N 2.230 122.243 119.914 0.165 0.000 2.349 191 V HA 0.335 4.455 4.120 0.000 0.000 0.284 191 V C -2.133 174.171 176.094 0.349 0.000 1.014 191 V CA -1.589 60.840 62.300 0.216 0.000 0.826 191 V CB 1.470 33.421 31.823 0.213 0.000 1.009 191 V HN 0.050 nan 8.190 nan 0.000 0.431 192 P HA 0.128 nan 4.420 nan 0.000 0.270 192 P C 0.012 177.505 177.300 0.323 0.000 1.223 192 P CA -0.226 63.032 63.100 0.264 0.000 0.785 192 P CB 0.835 32.607 31.700 0.119 0.000 0.923 193 E N 0.172 120.594 120.200 0.369 0.000 2.502 193 E HA 0.138 4.488 4.350 0.000 0.000 0.261 193 E C 1.213 177.869 176.600 0.092 0.000 0.974 193 E CA 1.245 57.763 56.400 0.197 0.000 0.936 193 E CB -0.344 29.478 29.700 0.204 0.000 0.926 193 E HN 0.826 nan 8.360 nan 0.000 0.459 194 G N 2.911 111.728 108.800 0.028 0.000 2.213 194 G HA2 -0.273 3.688 3.960 0.000 0.000 0.236 194 G HA3 -0.273 3.688 3.960 0.000 0.000 0.236 194 G C 0.424 175.329 174.900 0.009 0.000 0.991 194 G CA 0.172 45.281 45.100 0.015 0.000 0.629 194 G HN 0.525 nan 8.290 nan 0.000 0.517 195 T N 3.332 117.898 114.554 0.019 0.000 2.761 195 T HA 0.427 4.777 4.350 0.000 0.000 0.287 195 T C 0.948 175.641 174.700 -0.012 0.000 0.931 195 T CA 0.087 62.195 62.100 0.013 0.000 1.164 195 T CB 0.393 69.280 68.868 0.032 0.000 0.876 195 T HN 0.514 nan 8.240 nan 0.000 0.534 196 R N 2.494 122.986 120.500 -0.013 0.000 2.615 196 R HA 0.233 4.573 4.340 0.000 0.000 0.270 196 R C 0.088 176.374 176.300 -0.024 0.000 1.081 196 R CA -0.719 55.367 56.100 -0.023 0.000 1.154 196 R CB 0.219 30.508 30.300 -0.018 0.000 1.063 196 R HN 0.519 nan 8.270 nan 0.000 0.519 197 D N -0.575 119.806 120.400 -0.032 0.000 2.907 197 D HA -0.125 4.515 4.640 0.000 0.000 0.226 197 D C -0.805 175.478 176.300 -0.029 0.000 1.141 197 D CA 0.651 54.633 54.000 -0.030 0.000 0.779 197 D CB -1.281 39.506 40.800 -0.021 0.000 1.095 197 D HN 0.171 nan 8.370 nan 0.000 0.430 198 V N 0.782 120.674 119.914 -0.037 0.000 2.485 198 V HA 0.180 4.300 4.120 0.000 0.000 0.287 198 V C -1.515 174.555 176.094 -0.040 0.000 1.022 198 V CA -0.687 61.594 62.300 -0.033 0.000 1.067 198 V CB 0.602 32.402 31.823 -0.039 0.000 0.967 198 V HN 0.016 nan 8.190 nan 0.000 0.479 199 P HA 0.198 nan 4.420 nan 0.000 0.274 199 P C -0.140 177.138 177.300 -0.038 0.000 1.237 199 P CA -0.551 62.531 63.100 -0.029 0.000 0.793 199 P CB 0.490 32.180 31.700 -0.017 0.000 0.977 200 L N 1.107 122.305 121.223 -0.041 0.000 2.525 200 L HA 0.144 4.484 4.340 0.000 0.000 0.278 200 L C 1.736 178.590 176.870 -0.027 0.000 1.218 200 L CA 1.128 55.941 54.840 -0.046 0.000 0.878 200 L CB -1.049 40.987 42.059 -0.039 0.000 1.127 200 L HN 0.857 nan 8.230 nan 0.000 0.492 201 G N 1.685 110.469 108.800 -0.026 0.000 2.175 201 G HA2 -0.245 3.715 3.960 0.000 0.000 0.244 201 G HA3 -0.245 3.715 3.960 0.000 0.000 0.244 201 G C 0.365 175.270 174.900 0.009 0.000 0.982 201 G CA 0.053 45.150 45.100 -0.005 0.000 0.641 201 G HN 0.568 nan 8.290 nan 0.000 0.527 202 T N 3.543 118.099 114.554 0.003 0.000 2.853 202 T HA 0.436 4.786 4.350 0.000 0.000 0.298 202 T C -2.167 172.561 174.700 0.046 0.000 0.978 202 T CA -0.195 61.919 62.100 0.023 0.000 1.152 202 T CB 1.328 70.206 68.868 0.017 0.000 0.914 202 T HN 0.121 nan 8.240 nan 0.000 0.539 203 P HA 0.138 nan 4.420 nan 0.000 0.266 203 P C 0.386 177.757 177.300 0.119 0.000 1.215 203 P CA 0.074 63.228 63.100 0.091 0.000 0.763 203 P CB 0.369 32.127 31.700 0.097 0.000 0.806 204 L N 2.923 124.246 121.223 0.166 0.000 2.298 204 L HA 0.132 4.472 4.340 0.000 0.000 0.209 204 L C 1.121 178.158 176.870 0.278 0.000 1.084 204 L CA 0.634 55.639 54.840 0.274 0.000 0.816 204 L CB -0.145 42.132 42.059 0.363 0.000 0.967 204 L HN 0.528 nan 8.230 nan 0.000 0.460 205 C N -2.675 116.728 119.300 0.172 0.000 3.211 205 C HA 0.558 5.018 4.460 0.000 0.000 0.350 205 C C -0.986 173.996 174.990 -0.014 0.000 1.413 205 C CA -1.508 57.526 59.018 0.027 0.000 1.203 205 C CB 0.951 28.669 27.740 -0.037 0.000 1.506 205 C HN 0.035 nan 8.230 nan 0.000 0.448 206 I N 1.275 121.768 120.570 -0.128 0.000 2.545 206 I HA 0.629 4.800 4.170 0.000 0.000 0.292 206 I C -0.652 175.344 176.117 -0.202 0.000 1.040 206 I CA -0.680 60.497 61.300 -0.205 0.000 1.068 206 I CB 1.733 39.442 38.000 -0.486 0.000 1.251 206 I HN 0.583 nan 8.210 nan 0.000 0.424 207 I N 6.125 126.624 120.570 -0.118 0.000 2.474 207 I HA 0.533 4.703 4.170 0.000 0.000 0.294 207 I C -0.640 175.470 176.117 -0.011 0.000 1.005 207 I CA -0.834 60.435 61.300 -0.052 0.000 1.113 207 I CB 2.258 40.249 38.000 -0.014 0.000 1.289 207 I HN 0.217 nan 8.210 nan 0.000 0.436 208 V N 5.088 125.033 119.914 0.052 0.000 3.074 208 V HA 0.288 4.408 4.120 0.000 0.000 0.314 208 V C 0.719 176.918 176.094 0.175 0.000 1.117 208 V CA -0.254 62.126 62.300 0.133 0.000 1.014 208 V CB 2.183 34.111 31.823 0.175 0.000 1.057 208 V HN 0.934 nan 8.190 nan 0.000 0.438 209 E N 1.757 122.055 120.200 0.165 0.000 2.299 209 E HA 0.115 4.465 4.350 0.000 0.000 0.193 209 E C 0.053 176.782 176.600 0.215 0.000 0.998 209 E CA 0.542 57.037 56.400 0.160 0.000 0.851 209 E CB 0.389 30.155 29.700 0.109 0.000 0.795 209 E HN 0.512 nan 8.360 nan 0.000 0.492 210 K N 0.004 120.501 120.400 0.162 0.000 2.508 210 K HA 0.095 4.415 4.320 0.000 0.000 0.260 210 K C -0.043 176.430 176.600 -0.212 0.000 0.949 210 K CA -0.282 56.028 56.287 0.037 0.000 0.834 210 K CB 1.686 34.199 32.500 0.021 0.000 1.365 210 K HN 0.008 nan 8.250 nan 0.000 0.437 211 E N 0.762 120.606 120.200 -0.593 0.000 2.502 211 E HA 0.001 4.351 4.350 0.000 0.000 0.194 211 E C 0.897 177.319 176.600 -0.297 0.000 1.062 211 E CA 0.582 56.540 56.400 -0.737 0.000 0.867 211 E CB 0.196 29.184 29.700 -1.187 0.000 0.888 211 E HN 0.580 nan 8.360 nan 0.000 0.510 212 A N 1.357 124.074 122.820 -0.172 0.000 2.016 212 A HA -0.080 4.240 4.320 0.000 0.000 0.217 212 A C 1.567 179.129 177.584 -0.037 0.000 1.162 212 A CA 0.962 52.949 52.037 -0.085 0.000 0.662 212 A CB -0.037 18.929 19.000 -0.056 0.000 0.812 212 A HN 0.134 nan 8.150 nan 0.000 0.450 213 D N -0.187 120.206 120.400 -0.012 0.000 2.349 213 D HA 0.065 4.705 4.640 0.000 0.000 0.224 213 D C 1.569 177.965 176.300 0.160 0.000 1.029 213 D CA 0.319 54.363 54.000 0.074 0.000 0.879 213 D CB -0.026 40.848 40.800 0.124 0.000 0.906 213 D HN 0.541 nan 8.370 nan 0.000 0.528 214 I N 0.895 121.519 120.570 0.091 0.000 2.133 214 I HA -0.264 3.906 4.170 0.000 0.000 0.238 214 I C 2.497 178.713 176.117 0.165 0.000 1.074 214 I CA 1.015 62.398 61.300 0.139 0.000 1.342 214 I CB -0.445 37.578 38.000 0.039 0.000 1.053 214 I HN -0.039 nan 8.210 nan 0.000 0.404 215 S N 1.777 117.522 115.700 0.075 0.000 2.407 215 S HA -0.263 4.207 4.470 0.000 0.000 0.235 215 S C 2.183 176.815 174.600 0.054 0.000 1.036 215 S CA 1.110 59.342 58.200 0.053 0.000 1.013 215 S CB -0.952 62.256 63.200 0.013 0.000 0.820 215 S HN 0.458 nan 8.310 nan 0.000 0.476 216 A N 0.220 123.057 122.820 0.029 0.000 2.186 216 A HA 0.150 4.470 4.320 0.000 0.000 0.219 216 A C 1.500 179.013 177.584 -0.119 0.000 1.159 216 A CA 0.925 52.910 52.037 -0.087 0.000 0.680 216 A CB -0.837 18.063 19.000 -0.166 0.000 0.787 216 A HN 0.606 nan 8.150 nan 0.000 0.467 217 F N -1.456 118.549 119.950 0.093 0.000 2.653 217 F HA 0.349 4.876 4.527 0.000 0.000 0.304 217 F C 2.179 178.035 175.800 0.093 0.000 1.092 217 F CA 0.112 58.174 58.000 0.104 0.000 1.279 217 F CB 0.077 39.080 39.000 0.004 0.000 1.044 217 F HN 0.227 nan 8.300 nan 0.000 0.564 218 A N -0.322 122.615 122.820 0.196 0.000 1.884 218 A HA -0.213 4.107 4.320 0.000 0.000 0.219 218 A C 0.820 178.485 177.584 0.135 0.000 1.197 218 A CA 1.825 53.939 52.037 0.128 0.000 0.637 218 A CB -0.591 18.452 19.000 0.073 0.000 0.827 218 A HN 0.150 nan 8.150 nan 0.000 0.450 219 D N -1.382 119.106 120.400 0.147 0.000 2.524 219 D HA 0.488 5.128 4.640 0.000 0.000 0.222 219 D C -0.643 175.825 176.300 0.279 0.000 1.142 219 D CA 0.165 54.257 54.000 0.155 0.000 0.973 219 D CB -0.065 40.798 40.800 0.106 0.000 1.025 219 D HN 0.554 nan 8.370 nan 0.000 0.519 227 D N 0.147 120.564 120.400 0.028 0.000 2.402 227 D HA 0.608 5.248 4.640 0.000 0.000 0.216 227 D C 2.165 178.485 176.300 0.032 0.000 1.128 227 D CA 0.851 54.868 54.000 0.029 0.000 0.833 227 D CB -0.317 40.504 40.800 0.035 0.000 0.971 227 D HN 1.077 nan 8.370 nan 0.000 0.503 228 L N -0.922 120.316 121.223 0.026 0.000 2.456 228 L HA 0.451 4.791 4.340 0.000 0.000 0.224 228 L C 2.353 179.233 176.870 0.017 0.000 1.148 228 L CA 1.593 56.447 54.840 0.023 0.000 0.825 228 L CB -2.160 39.902 42.059 0.005 0.000 0.937 228 L HN 0.788 nan 8.230 nan 0.000 0.450 229 K N 0.000 120.408 120.400 0.014 0.000 2.780 229 K HA 0.000 4.320 4.320 0.000 0.000 0.191 229 K CA 0.000 56.294 56.287 0.011 0.000 0.838 229 K CB 0.000 32.507 32.500 0.011 0.000 1.064 229 K HN 0.000 nan 8.250 nan 0.000 0.543