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 1yrn_1_B DATA FIRST_RESID 128 DATA SEQUENCE TKPYRGHRFT KENVRILESW FAKNIENPYL DTKGLENLMK NTSLSRIQIK DATA SEQUENCE NWVSNRRRKE KTITIAPELA DLLSGEPL 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 T HA 0.000 nan 4.350 nan 0.000 0.000 128 T C 0.000 174.921 174.700 0.368 0.000 0.000 128 T CA 0.000 62.287 62.100 0.312 0.000 0.000 128 T CB 0.000 68.968 68.868 0.167 0.000 0.000 129 K N 2.447 123.040 120.400 0.322 0.000 2.258 129 K HA 0.402 4.722 4.320 -0.001 0.000 0.264 129 K C -2.718 174.093 176.600 0.352 0.000 1.007 129 K CA -1.737 54.696 56.287 0.243 0.000 0.941 129 K CB 0.393 33.011 32.500 0.197 0.000 0.966 129 K HN 0.079 nan 8.250 nan 0.000 0.480 130 P HA 0.045 nan 4.420 nan 0.000 0.271 130 P C -1.490 175.911 177.300 0.167 0.000 1.233 130 P CA 0.146 63.200 63.100 -0.078 0.000 0.789 130 P CB 0.303 31.963 31.700 -0.067 0.000 0.951 131 Y N -3.149 117.218 120.300 0.112 0.000 2.774 131 Y HA 0.430 4.980 4.550 -0.001 0.000 0.346 131 Y C -0.795 175.165 175.900 0.100 0.000 1.222 131 Y CA -1.559 56.610 58.100 0.115 0.000 1.088 131 Y CB 0.493 39.029 38.460 0.127 0.000 1.354 131 Y HN 0.080 nan 8.280 nan 0.000 0.455 132 R N 1.041 121.706 120.500 0.274 0.000 2.484 132 R HA 0.373 4.713 4.340 -0.001 0.000 0.293 132 R C 1.007 177.414 176.300 0.178 0.000 1.023 132 R CA 1.389 57.580 56.100 0.152 0.000 1.037 132 R CB -0.015 30.363 30.300 0.130 0.000 0.951 132 R HN 1.367 nan 8.270 nan 0.000 0.418 133 G N 1.388 110.207 108.800 0.032 0.000 2.205 133 G HA2 -0.305 3.655 3.960 -0.001 0.000 0.261 133 G HA3 -0.305 3.655 3.960 -0.001 0.000 0.261 133 G C -0.043 174.836 174.900 -0.034 0.000 0.980 133 G CA 0.398 45.510 45.100 0.020 0.000 0.632 133 G HN 0.762 nan 8.290 nan 0.000 0.533 134 H N 2.033 120.868 119.070 -0.391 0.000 3.004 134 H HA 0.591 5.146 4.556 -0.001 0.000 0.267 134 H C 0.947 176.056 175.328 -0.365 0.000 1.165 134 H CA -0.583 55.075 56.048 -0.649 0.000 1.450 134 H CB -0.009 28.799 29.762 -1.591 0.000 1.488 134 H HN 0.424 nan 8.280 nan 0.000 0.478 135 R N 3.597 124.154 120.500 0.095 0.000 2.590 135 R HA 0.110 4.450 4.340 -0.001 0.000 0.274 135 R C -0.020 176.365 176.300 0.142 0.000 1.061 135 R CA -0.121 55.971 56.100 -0.014 0.000 1.081 135 R CB 0.308 30.608 30.300 0.001 0.000 0.984 135 R HN 0.305 nan 8.270 nan 0.000 0.448 136 F N 0.164 120.126 119.950 0.020 0.000 2.378 136 F HA 0.122 4.649 4.527 -0.001 0.000 0.319 136 F C 1.439 177.241 175.800 0.004 0.000 1.155 136 F CA -1.197 56.786 58.000 -0.028 0.000 1.157 136 F CB 0.099 39.063 39.000 -0.060 0.000 1.252 136 F HN 0.501 nan 8.300 nan 0.000 0.550 137 T N -0.700 113.965 114.554 0.184 0.000 2.795 137 T HA 0.073 4.423 4.350 -0.001 0.000 0.314 137 T C 1.159 175.907 174.700 0.081 0.000 1.069 137 T CA -0.709 61.451 62.100 0.101 0.000 1.071 137 T CB 0.581 69.479 68.868 0.051 0.000 0.988 137 T HN 0.456 nan 8.240 nan 0.000 0.543 138 K N 0.914 121.348 120.400 0.057 0.000 2.032 138 K HA -0.160 4.160 4.320 -0.001 0.000 0.209 138 K C 2.155 178.771 176.600 0.028 0.000 1.048 138 K CA 1.785 58.099 56.287 0.046 0.000 0.927 138 K CB -0.533 31.988 32.500 0.035 0.000 0.712 138 K HN 0.766 nan 8.250 nan 0.000 0.441 139 E N 1.509 121.716 120.200 0.011 0.000 2.031 139 E HA -0.143 4.206 4.350 -0.001 0.000 0.193 139 E C 1.655 178.233 176.600 -0.037 0.000 0.994 139 E CA 1.607 58.001 56.400 -0.010 0.000 0.800 139 E CB -0.340 29.350 29.700 -0.017 0.000 0.752 139 E HN 0.381 nan 8.360 nan 0.000 0.447 140 N N -0.860 117.809 118.700 -0.052 0.000 2.104 140 N HA -0.170 4.570 4.740 -0.001 0.000 0.190 140 N C 1.757 177.179 175.510 -0.148 0.000 1.024 140 N CA 1.376 54.354 53.050 -0.120 0.000 0.853 140 N CB -0.037 38.354 38.487 -0.160 0.000 1.008 140 N HN -0.001 nan 8.380 nan 0.000 0.424 141 V N 1.238 121.124 119.914 -0.045 0.000 2.490 141 V HA -0.241 3.878 4.120 -0.001 0.000 0.250 141 V C 2.816 178.881 176.094 -0.050 0.000 1.061 141 V CA 2.174 64.449 62.300 -0.042 0.000 1.064 141 V CB -0.883 31.007 31.823 0.111 0.000 0.670 141 V HN 0.449 nan 8.190 nan 0.000 0.461 142 R N 0.374 120.863 120.500 -0.019 0.000 2.075 142 R HA -0.154 4.185 4.340 -0.001 0.000 0.230 142 R C 2.141 178.427 176.300 -0.023 0.000 1.140 142 R CA 2.126 58.228 56.100 0.003 0.000 0.928 142 R CB -1.332 28.972 30.300 0.007 0.000 0.834 142 R HN 0.536 nan 8.270 nan 0.000 0.429 143 I N 0.788 121.325 120.570 -0.055 0.000 2.113 143 I HA -0.398 3.772 4.170 -0.001 0.000 0.242 143 I C 2.717 178.781 176.117 -0.089 0.000 1.057 143 I CA 2.077 63.340 61.300 -0.061 0.000 1.314 143 I CB -0.442 37.502 38.000 -0.095 0.000 1.022 143 I HN 0.280 nan 8.210 nan 0.000 0.408 144 L N 0.011 121.066 121.223 -0.280 0.000 2.012 144 L HA -0.246 4.094 4.340 -0.001 0.000 0.210 144 L C 2.540 179.277 176.870 -0.222 0.000 1.073 144 L CA 1.533 56.046 54.840 -0.545 0.000 0.748 144 L CB -0.473 40.711 42.059 -1.459 0.000 0.891 144 L HN 0.199 nan 8.230 nan 0.000 0.431 145 E N -0.867 119.296 120.200 -0.063 0.000 2.338 145 E HA -0.163 4.187 4.350 -0.001 0.000 0.197 145 E C 2.229 178.989 176.600 0.268 0.000 1.007 145 E CA 0.803 57.375 56.400 0.286 0.000 0.849 145 E CB 0.084 29.936 29.700 0.254 0.000 0.774 145 E HN 0.244 nan 8.360 nan 0.000 0.506 146 S N -0.970 114.828 115.700 0.164 0.000 2.338 146 S HA -0.154 4.316 4.470 -0.001 0.000 0.218 146 S C 1.561 176.260 174.600 0.164 0.000 1.032 146 S CA 1.253 59.531 58.200 0.129 0.000 0.999 146 S CB -0.553 62.698 63.200 0.085 0.000 0.905 146 S HN 0.642 nan 8.310 nan 0.000 0.439 147 W N 0.964 122.288 121.300 0.041 0.000 2.338 147 W HA -0.174 4.487 4.660 0.000 0.000 0.304 147 W C 1.840 178.430 176.519 0.118 0.000 1.212 147 W CA 1.572 58.949 57.345 0.054 0.000 1.264 147 W CB -0.608 28.870 29.460 0.030 0.000 1.142 147 W HN 0.387 nan 8.180 nan 0.000 0.512 148 F N 1.086 121.284 119.950 0.415 0.000 2.126 148 F HA -0.188 4.339 4.527 -0.000 0.000 0.299 148 F C 2.316 178.095 175.800 -0.035 0.000 1.096 148 F CA 2.561 60.725 58.000 0.273 0.000 1.255 148 F CB -0.983 38.300 39.000 0.472 0.000 0.997 148 F HN -0.048 nan 8.300 nan 0.000 0.479 149 A N 0.175 123.026 122.820 0.051 0.000 1.872 149 A HA -0.107 4.213 4.320 -0.001 0.000 0.214 149 A C 2.354 179.823 177.584 -0.192 0.000 1.187 149 A CA 2.394 54.399 52.037 -0.053 0.000 0.614 149 A CB -1.385 17.647 19.000 0.053 0.000 0.826 149 A HN 0.353 nan 8.150 nan 0.000 0.442 150 K N 0.409 120.683 120.400 -0.210 0.000 2.074 150 K HA -0.152 4.168 4.320 -0.001 0.000 0.209 150 K C 1.306 177.674 176.600 -0.386 0.000 1.048 150 K CA 1.827 57.961 56.287 -0.255 0.000 0.926 150 K CB -1.058 31.293 32.500 -0.248 0.000 0.713 150 K HN 0.702 nan 8.250 nan 0.000 0.444 151 N N -0.188 118.126 118.700 -0.642 0.000 2.279 151 N HA 0.078 4.818 4.740 -0.001 0.000 0.226 151 N C 1.100 176.210 175.510 -0.666 0.000 1.126 151 N CA 0.228 52.843 53.050 -0.725 0.000 0.846 151 N CB 0.468 38.212 38.487 -1.238 0.000 1.050 151 N HN 0.329 nan 8.380 nan 0.000 0.502 152 I N 2.772 122.986 120.570 -0.594 0.000 2.335 152 I HA -0.299 3.870 4.170 -0.001 0.000 0.251 152 I C 2.397 178.293 176.117 -0.369 0.000 1.129 152 I CA 1.757 62.682 61.300 -0.625 0.000 1.402 152 I CB -0.441 37.329 38.000 -0.384 0.000 1.069 152 I HN 0.229 nan 8.210 nan 0.000 0.424 153 E N 0.197 120.244 120.200 -0.254 0.000 2.065 153 E HA -0.285 4.065 4.350 -0.001 0.000 0.201 153 E C 1.432 177.980 176.600 -0.088 0.000 1.016 153 E CA 1.846 58.161 56.400 -0.140 0.000 0.818 153 E CB -0.926 28.704 29.700 -0.116 0.000 0.749 153 E HN 0.650 nan 8.360 nan 0.000 0.453 154 N N -0.182 118.460 118.700 -0.096 0.000 2.727 154 N HA 0.199 4.938 4.740 -0.001 0.000 0.252 154 N C -2.937 172.583 175.510 0.018 0.000 1.283 154 N CA -2.053 51.036 53.050 0.065 0.000 0.782 154 N CB 1.940 40.482 38.487 0.092 0.000 1.199 154 N HN 0.020 nan 8.380 nan 0.000 0.520 155 P HA 0.093 nan 4.420 nan 0.000 0.231 155 P C -1.221 175.908 177.300 -0.286 0.000 1.756 155 P CA 0.242 63.163 63.100 -0.298 0.000 0.990 155 P CB -0.751 30.695 31.700 -0.422 0.000 1.973 156 Y N -0.256 120.239 120.300 0.325 0.000 2.425 156 Y HA 0.317 4.866 4.550 -0.001 0.000 0.344 156 Y C 0.928 177.082 175.900 0.423 0.000 0.969 156 Y CA -1.242 57.058 58.100 0.333 0.000 1.052 156 Y CB 1.645 40.211 38.460 0.176 0.000 1.215 156 Y HN -0.068 nan 8.280 nan 0.000 0.451 157 L N 3.788 125.242 121.223 0.385 0.000 2.490 157 L HA 0.026 4.365 4.340 -0.001 0.000 0.274 157 L C 0.363 177.369 176.870 0.226 0.000 1.201 157 L CA 0.733 55.704 54.840 0.218 0.000 0.869 157 L CB 0.200 42.254 42.059 -0.009 0.000 1.123 157 L HN 0.680 nan 8.230 nan 0.000 0.484 158 D N 0.954 121.486 120.400 0.220 0.000 2.326 158 D HA 0.181 4.821 4.640 -0.001 0.000 0.251 158 D C 0.698 177.053 176.300 0.092 0.000 1.023 158 D CA -0.413 53.687 54.000 0.167 0.000 0.966 158 D CB 1.965 42.888 40.800 0.205 0.000 1.156 158 D HN 0.526 nan 8.370 nan 0.000 0.494 159 T N 1.445 116.040 114.554 0.069 0.000 2.777 159 T HA -0.099 4.250 4.350 -0.001 0.000 0.266 159 T C 2.001 176.721 174.700 0.033 0.000 1.040 159 T CA 2.183 64.306 62.100 0.039 0.000 1.141 159 T CB -0.216 68.672 68.868 0.034 0.000 0.868 159 T HN 0.547 nan 8.240 nan 0.000 0.444 160 K N 1.525 121.956 120.400 0.052 0.000 2.001 160 K HA 0.161 4.481 4.320 -0.001 0.000 0.208 160 K C 2.685 179.322 176.600 0.062 0.000 1.048 160 K CA 1.551 57.869 56.287 0.051 0.000 0.932 160 K CB -1.750 30.787 32.500 0.061 0.000 0.715 160 K HN 0.410 nan 8.250 nan 0.000 0.437 161 G N 1.074 109.947 108.800 0.122 0.000 2.599 161 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.219 161 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.219 161 G C 1.720 176.587 174.900 -0.056 0.000 1.193 161 G CA 1.343 46.542 45.100 0.165 0.000 0.778 161 G HN 0.543 nan 8.290 nan 0.000 0.589 162 L N 0.806 121.975 121.223 -0.090 0.000 2.079 162 L HA 0.005 4.345 4.340 -0.001 0.000 0.210 162 L C 3.278 180.088 176.870 -0.099 0.000 1.081 162 L CA 2.545 57.299 54.840 -0.144 0.000 0.752 162 L CB -0.491 41.512 42.059 -0.093 0.000 0.896 162 L HN 0.438 nan 8.230 nan 0.000 0.433 163 E N 0.008 120.179 120.200 -0.048 0.000 2.077 163 E HA -0.254 4.096 4.350 -0.001 0.000 0.193 163 E C 1.898 178.472 176.600 -0.042 0.000 0.989 163 E CA 1.780 58.158 56.400 -0.037 0.000 0.800 163 E CB -1.885 27.808 29.700 -0.012 0.000 0.746 163 E HN 0.791 nan 8.360 nan 0.000 0.452 164 N N 0.701 119.385 118.700 -0.027 0.000 2.028 164 N HA -0.038 4.702 4.740 -0.001 0.000 0.194 164 N C 2.298 177.773 175.510 -0.059 0.000 1.050 164 N CA 1.578 54.618 53.050 -0.017 0.000 0.848 164 N CB -0.658 37.850 38.487 0.036 0.000 1.038 164 N HN 0.395 nan 8.380 nan 0.000 0.423 165 L N -0.310 120.848 121.223 -0.108 0.000 2.034 165 L HA -0.257 4.083 4.340 -0.001 0.000 0.217 165 L C 2.922 179.694 176.870 -0.164 0.000 1.077 165 L CA 1.947 56.681 54.840 -0.176 0.000 0.769 165 L CB -0.375 41.496 42.059 -0.314 0.000 0.890 165 L HN 0.498 nan 8.230 nan 0.000 0.435 166 M N -0.712 118.802 119.600 -0.144 0.000 2.213 166 M HA -0.214 4.266 4.480 -0.001 0.000 0.263 166 M C 2.692 178.927 176.300 -0.108 0.000 1.062 166 M CA 2.099 57.320 55.300 -0.131 0.000 1.105 166 M CB -0.463 32.074 32.600 -0.104 0.000 1.385 166 M HN 0.275 nan 8.290 nan 0.000 0.417 167 K N 1.581 121.931 120.400 -0.084 0.000 1.980 167 K HA -0.123 4.196 4.320 -0.001 0.000 0.208 167 K C 1.167 177.725 176.600 -0.069 0.000 1.043 167 K CA 1.940 58.189 56.287 -0.065 0.000 0.938 167 K CB -1.908 30.566 32.500 -0.044 0.000 0.724 167 K HN 0.735 nan 8.250 nan 0.000 0.438 168 N N -0.663 117.996 118.700 -0.068 0.000 2.485 168 N HA 0.037 4.777 4.740 -0.001 0.000 0.199 168 N C 1.013 176.466 175.510 -0.095 0.000 1.236 168 N CA 1.058 54.068 53.050 -0.066 0.000 0.852 168 N CB 0.812 39.271 38.487 -0.046 0.000 1.018 168 N HN 0.329 nan 8.380 nan 0.000 0.457 169 T N -1.864 112.615 114.554 -0.125 0.000 2.992 169 T HA 0.139 4.489 4.350 -0.001 0.000 0.255 169 T C 0.515 175.105 174.700 -0.184 0.000 0.938 169 T CA 0.255 62.253 62.100 -0.171 0.000 0.895 169 T CB -0.023 68.708 68.868 -0.228 0.000 1.221 169 T HN 0.198 nan 8.240 nan 0.000 0.512 170 S N 0.438 116.047 115.700 -0.151 0.000 3.011 170 S HA -0.143 4.326 4.470 -0.001 0.000 0.278 170 S C 0.304 174.794 174.600 -0.184 0.000 1.300 170 S CA 0.683 58.798 58.200 -0.142 0.000 1.248 170 S CB -1.683 61.445 63.200 -0.120 0.000 1.517 170 S HN 0.552 nan 8.310 nan 0.000 0.685 171 L N 1.665 122.736 121.223 -0.253 0.000 2.468 171 L HA 0.457 4.797 4.340 -0.001 0.000 0.254 171 L C 1.124 177.870 176.870 -0.207 0.000 1.171 171 L CA -0.167 54.486 54.840 -0.312 0.000 0.809 171 L CB 0.556 42.315 42.059 -0.499 0.000 1.155 171 L HN 0.392 nan 8.230 nan 0.000 0.473 172 S N -0.023 115.573 115.700 -0.173 0.000 2.652 172 S HA 0.241 4.711 4.470 -0.001 0.000 0.270 172 S C 0.914 175.460 174.600 -0.090 0.000 1.243 172 S CA -0.613 57.523 58.200 -0.107 0.000 0.999 172 S CB 1.506 64.662 63.200 -0.073 0.000 0.973 172 S HN 0.678 nan 8.310 nan 0.000 0.544 173 R N -0.046 120.415 120.500 -0.064 0.000 2.094 173 R HA -0.130 4.209 4.340 -0.001 0.000 0.239 173 R C 1.804 178.086 176.300 -0.030 0.000 1.137 173 R CA 2.147 58.216 56.100 -0.052 0.000 0.943 173 R CB -0.830 29.449 30.300 -0.035 0.000 0.850 173 R HN 0.797 nan 8.270 nan 0.000 0.433 174 I N 1.134 121.695 120.570 -0.014 0.000 2.286 174 I HA -0.272 3.898 4.170 -0.001 0.000 0.248 174 I C 2.498 178.636 176.117 0.034 0.000 1.115 174 I CA 1.461 62.767 61.300 0.011 0.000 1.392 174 I CB -0.450 37.559 38.000 0.015 0.000 1.065 174 I HN 0.263 nan 8.210 nan 0.000 0.418 175 Q N 0.115 119.929 119.800 0.024 0.000 2.046 175 Q HA -0.143 4.196 4.340 -0.001 0.000 0.200 175 Q C 2.327 178.400 176.000 0.121 0.000 0.975 175 Q CA 1.309 57.161 55.803 0.082 0.000 0.836 175 Q CB -0.097 28.619 28.738 -0.036 0.000 0.896 175 Q HN 0.441 nan 8.270 nan 0.000 0.428 176 I N 1.032 121.602 120.570 0.001 0.000 2.315 176 I HA -0.220 3.950 4.170 -0.001 0.000 0.248 176 I C 1.937 178.088 176.117 0.058 0.000 1.117 176 I CA 1.386 62.681 61.300 -0.009 0.000 1.404 176 I CB -1.037 36.871 38.000 -0.153 0.000 1.071 176 I HN 0.181 nan 8.210 nan 0.000 0.419 177 K N 0.936 121.353 120.400 0.029 0.000 2.002 177 K HA -0.151 4.169 4.320 -0.001 0.000 0.209 177 K C 1.964 178.607 176.600 0.072 0.000 1.048 177 K CA 1.313 57.622 56.287 0.036 0.000 0.930 177 K CB -0.194 32.321 32.500 0.025 0.000 0.714 177 K HN 0.354 nan 8.250 nan 0.000 0.438 178 N N 0.240 118.993 118.700 0.088 0.000 2.084 178 N HA -0.181 4.558 4.740 -0.001 0.000 0.190 178 N C 1.576 177.125 175.510 0.065 0.000 1.030 178 N CA 1.054 54.144 53.050 0.066 0.000 0.849 178 N CB -0.333 38.195 38.487 0.068 0.000 1.012 178 N HN 0.296 nan 8.380 nan 0.000 0.423 179 W N 2.292 123.601 121.300 0.015 0.000 2.315 179 W HA -0.240 4.420 4.660 -0.001 0.000 0.323 179 W C 2.186 178.676 176.519 -0.049 0.000 1.233 179 W CA 1.644 58.995 57.345 0.009 0.000 1.267 179 W CB -0.516 29.010 29.460 0.110 0.000 1.160 179 W HN -0.225 nan 8.180 nan 0.000 0.474 180 V N 0.049 120.165 119.914 0.337 0.000 2.332 180 V HA -0.351 3.769 4.120 -0.001 0.000 0.248 180 V C 2.450 178.528 176.094 -0.025 0.000 1.055 180 V CA 2.180 64.612 62.300 0.220 0.000 1.038 180 V CB -1.601 30.342 31.823 0.200 0.000 0.651 180 V HN 0.393 nan 8.190 nan 0.000 0.450 181 S N 0.505 116.193 115.700 -0.020 0.000 2.359 181 S HA -0.248 4.221 4.470 -0.001 0.000 0.224 181 S C 1.947 176.467 174.600 -0.133 0.000 1.035 181 S CA 1.965 60.142 58.200 -0.040 0.000 1.018 181 S CB -0.514 62.684 63.200 -0.003 0.000 0.876 181 S HN 0.663 nan 8.310 nan 0.000 0.448 182 N N 0.965 119.533 118.700 -0.221 0.000 2.244 182 N HA -0.029 4.711 4.740 -0.001 0.000 0.183 182 N C 1.928 177.162 175.510 -0.461 0.000 1.016 182 N CA 0.632 53.496 53.050 -0.309 0.000 0.866 182 N CB -0.451 37.824 38.487 -0.353 0.000 0.980 182 N HN 0.264 nan 8.380 nan 0.000 0.430 183 R N 1.891 121.984 120.500 -0.677 0.000 2.062 183 R HA 0.073 4.412 4.340 -0.001 0.000 0.231 183 R C 2.107 178.047 176.300 -0.599 0.000 1.136 183 R CA 1.074 56.620 56.100 -0.924 0.000 0.948 183 R CB -0.486 28.949 30.300 -1.442 0.000 0.845 183 R HN 0.286 nan 8.270 nan 0.000 0.430 184 R N -0.043 120.291 120.500 -0.277 0.000 2.103 184 R HA -0.152 4.188 4.340 -0.001 0.000 0.242 184 R C 2.422 178.684 176.300 -0.063 0.000 1.142 184 R CA 1.638 57.734 56.100 -0.008 0.000 0.960 184 R CB -0.516 29.798 30.300 0.023 0.000 0.858 184 R HN 0.219 nan 8.270 nan 0.000 0.439 185 R N 1.693 122.122 120.500 -0.117 0.000 2.083 185 R HA -0.202 4.138 4.340 -0.001 0.000 0.237 185 R C 2.217 178.446 176.300 -0.119 0.000 1.137 185 R CA 1.993 58.034 56.100 -0.098 0.000 0.951 185 R CB -0.198 30.033 30.300 -0.116 0.000 0.851 185 R HN 0.129 nan 8.270 nan 0.000 0.434 186 K N 0.417 120.696 120.400 -0.202 0.000 2.032 186 K HA -0.241 4.078 4.320 -0.001 0.000 0.209 186 K C 1.991 178.519 176.600 -0.120 0.000 1.048 186 K CA 2.088 58.261 56.287 -0.191 0.000 0.927 186 K CB -0.146 32.177 32.500 -0.295 0.000 0.712 186 K HN 0.114 nan 8.250 nan 0.000 0.441 187 E N 0.850 120.987 120.200 -0.105 0.000 2.130 187 E HA -0.194 4.155 4.350 -0.001 0.000 0.196 187 E C 1.679 178.288 176.600 0.014 0.000 0.998 187 E CA 1.684 58.088 56.400 0.006 0.000 0.806 187 E CB 0.145 29.929 29.700 0.139 0.000 0.738 187 E HN 0.249 nan 8.360 nan 0.000 0.459 188 K N -1.113 119.289 120.400 0.003 0.000 2.002 188 K HA -0.149 4.171 4.320 -0.001 0.000 0.209 188 K C 2.502 179.099 176.600 -0.005 0.000 1.048 188 K CA 1.801 58.093 56.287 0.008 0.000 0.930 188 K CB -0.680 31.824 32.500 0.007 0.000 0.714 188 K HN 0.378 nan 8.250 nan 0.000 0.438 189 T N 1.809 116.349 114.554 -0.023 0.000 2.652 189 T HA -0.040 4.310 4.350 -0.001 0.000 0.267 189 T C 1.168 175.856 174.700 -0.020 0.000 1.039 189 T CA 2.052 64.136 62.100 -0.026 0.000 1.153 189 T CB -0.821 68.021 68.868 -0.043 0.000 0.863 189 T HN 0.169 nan 8.240 nan 0.000 0.428 190 I N 3.109 123.665 120.570 -0.024 0.000 2.371 190 I HA 0.636 4.806 4.170 -0.001 0.000 0.290 190 I C 0.596 176.710 176.117 -0.004 0.000 1.028 190 I CA -0.261 61.029 61.300 -0.016 0.000 1.345 190 I CB 0.146 38.132 38.000 -0.022 0.000 1.407 190 I HN 0.567 nan 8.210 nan 0.000 0.501 191 T N 2.864 117.418 114.554 -0.001 0.000 2.912 191 T HA 0.630 4.979 4.350 -0.001 0.000 0.299 191 T C -0.445 174.258 174.700 0.004 0.000 1.052 191 T CA -0.396 61.707 62.100 0.005 0.000 0.996 191 T CB 1.446 70.317 68.868 0.005 0.000 1.070 191 T HN 1.877 nan 8.240 nan 0.000 0.465 192 I N 2.830 123.404 120.570 0.007 0.000 2.533 192 I HA 0.580 4.750 4.170 -0.001 0.000 0.284 192 I C 0.702 176.822 176.117 0.005 0.000 1.109 192 I CA -0.325 60.979 61.300 0.006 0.000 1.412 192 I CB -0.307 37.697 38.000 0.008 0.000 1.396 192 I HN 1.006 nan 8.210 nan 0.000 0.543 193 A N 9.356 132.178 122.820 0.003 0.000 2.507 193 A HA 0.294 4.613 4.320 -0.001 0.000 0.235 193 A C -1.385 176.201 177.584 0.003 0.000 1.070 193 A CA -0.290 51.749 52.037 0.003 0.000 0.768 193 A CB -0.756 18.245 19.000 0.002 0.000 1.011 193 A HN 0.795 nan 8.150 nan 0.000 0.502 194 P HA -0.221 nan 4.420 nan 0.000 0.215 194 P C 1.094 178.396 177.300 0.003 0.000 1.157 194 P CA 1.679 64.781 63.100 0.003 0.000 0.863 194 P CB -0.082 31.619 31.700 0.003 0.000 0.787 195 E N 0.798 121.000 120.200 0.002 0.000 2.171 195 E HA -0.167 4.182 4.350 -0.001 0.000 0.197 195 E C 2.054 178.655 176.600 0.003 0.000 0.997 195 E CA 1.232 57.633 56.400 0.002 0.000 0.810 195 E CB -1.103 28.598 29.700 0.002 0.000 0.738 195 E HN 0.324 nan 8.360 nan 0.000 0.467 196 L N 0.257 121.481 121.223 0.003 0.000 2.477 196 L HA 0.209 4.549 4.340 -0.001 0.000 0.220 196 L C 2.714 179.586 176.870 0.004 0.000 1.106 196 L CA 0.366 55.208 54.840 0.003 0.000 0.851 196 L CB -0.338 41.723 42.059 0.003 0.000 0.994 196 L HN 0.102 nan 8.230 nan 0.000 0.462 197 A N 1.224 124.047 122.820 0.004 0.000 1.958 197 A HA -0.355 3.964 4.320 -0.001 0.000 0.221 197 A C 2.115 179.701 177.584 0.004 0.000 1.178 197 A CA 2.620 54.660 52.037 0.005 0.000 0.642 197 A CB -1.201 17.802 19.000 0.005 0.000 0.816 197 A HN 0.523 nan 8.150 nan 0.000 0.453 198 D N -0.431 119.971 120.400 0.004 0.000 2.103 198 D HA 0.042 4.682 4.640 -0.001 0.000 0.199 198 D C 1.915 178.216 176.300 0.003 0.000 0.978 198 D CA 1.421 55.423 54.000 0.003 0.000 0.829 198 D CB -0.309 40.492 40.800 0.003 0.000 0.981 198 D HN 0.229 nan 8.370 nan 0.000 0.464 199 L N -0.238 120.987 121.223 0.003 0.000 1.988 199 L HA -0.005 4.334 4.340 -0.001 0.000 0.207 199 L C 2.764 179.636 176.870 0.004 0.000 1.071 199 L CA 0.984 55.826 54.840 0.003 0.000 0.744 199 L CB -1.240 40.821 42.059 0.003 0.000 0.893 199 L HN 0.229 nan 8.230 nan 0.000 0.433 200 L N 0.429 121.655 121.223 0.005 0.000 2.263 200 L HA -0.172 4.168 4.340 -0.001 0.000 0.216 200 L C 2.835 179.709 176.870 0.006 0.000 1.111 200 L CA 1.662 56.506 54.840 0.006 0.000 0.773 200 L CB -1.527 40.536 42.059 0.006 0.000 0.906 200 L HN 0.379 nan 8.230 nan 0.000 0.439 201 S N -0.144 115.559 115.700 0.005 0.000 2.470 201 S HA -0.166 4.303 4.470 -0.001 0.000 0.255 201 S C 1.526 176.129 174.600 0.004 0.000 1.058 201 S CA 1.970 60.173 58.200 0.004 0.000 1.310 201 S CB -1.438 61.764 63.200 0.004 0.000 1.222 201 S HN 0.440 nan 8.310 nan 0.000 0.431 202 G N -0.204 108.599 108.800 0.004 0.000 2.485 202 G HA2 0.493 4.452 3.960 -0.001 0.000 0.260 202 G HA3 0.493 4.452 3.960 -0.001 0.000 0.260 202 G C 0.398 175.300 174.900 0.004 0.000 1.459 202 G CA 0.671 45.773 45.100 0.003 0.000 1.060 202 G HN 1.031 nan 8.290 nan 0.000 0.546 203 E N -0.387 119.815 120.200 0.003 0.000 2.447 203 E HA 0.354 4.703 4.350 -0.001 0.000 0.259 203 E C -2.055 174.548 176.600 0.004 0.000 1.196 203 E CA -0.653 55.749 56.400 0.003 0.000 0.995 203 E CB -1.326 28.376 29.700 0.003 0.000 0.974 203 E HN 0.498 nan 8.360 nan 0.000 0.465 204 P HA 0.620 nan 4.420 nan 0.000 0.271 204 P C -0.279 177.023 177.300 0.004 0.000 1.220 204 P CA 0.972 64.075 63.100 0.005 0.000 0.768 204 P CB 0.544 32.247 31.700 0.005 0.000 0.848 205 L N 0.000 121.226 121.223 0.004 0.000 2.949 205 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 205 L CA 0.000 54.842 54.840 0.004 0.000 0.813 205 L CB 0.000 42.061 42.059 0.003 0.000 0.961 205 L HN 0.000 nan 8.230 nan 0.000 0.502