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 1k6o_1_C DATA FIRST_RESID 138 DATA SEQUENCE KKTRGRVKIK MEFIDNKLRR YTTFSKRKTG IMKKAYELST LTGTQVLLLV DATA SEQUENCE ASETGHVYTF ATRKLQPMIT SETGKALIQT CLNS 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 138 K HA 0.000 nan 4.320 nan 0.000 0.191 138 K C 0.000 176.598 176.600 -0.003 0.000 0.988 138 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 138 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 139 K N 1.049 121.447 120.400 -0.003 0.000 1.965 139 K HA -0.001 4.319 4.320 -0.000 0.000 0.214 139 K C 1.225 177.823 176.600 -0.003 0.000 1.042 139 K CA 2.089 58.375 56.287 -0.003 0.000 0.950 139 K CB -0.147 32.351 32.500 -0.003 0.000 0.733 139 K HN 0.629 nan 8.250 nan 0.000 0.441 140 T N -2.067 112.485 114.554 -0.003 0.000 2.929 140 T HA 0.226 4.576 4.350 -0.000 0.000 0.284 140 T C 0.729 175.426 174.700 -0.004 0.000 1.014 140 T CA -0.739 61.359 62.100 -0.004 0.000 1.051 140 T CB 1.846 70.712 68.868 -0.004 0.000 1.028 140 T HN 0.258 nan 8.240 nan 0.000 0.485 141 R N 1.308 121.805 120.500 -0.005 0.000 2.189 141 R HA 0.269 4.609 4.340 -0.000 0.000 0.223 141 R C 1.222 177.518 176.300 -0.006 0.000 1.092 141 R CA 1.228 57.325 56.100 -0.005 0.000 0.989 141 R CB -0.894 29.403 30.300 -0.005 0.000 0.876 141 R HN 1.185 nan 8.270 nan 0.000 0.457 142 G N 0.273 109.069 108.800 -0.006 0.000 2.728 142 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.294 142 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.294 142 G C -1.155 173.740 174.900 -0.008 0.000 1.342 142 G CA -0.193 44.903 45.100 -0.007 0.000 0.866 142 G HN 0.411 nan 8.290 nan 0.000 0.534 143 R N -0.069 120.425 120.500 -0.010 0.000 2.402 143 R HA 0.368 4.708 4.340 -0.000 0.000 0.331 143 R C 0.553 176.847 176.300 -0.010 0.000 1.040 143 R CA -0.374 55.720 56.100 -0.011 0.000 0.980 143 R CB -0.119 30.173 30.300 -0.013 0.000 0.967 143 R HN 0.528 nan 8.270 nan 0.000 0.440 144 V N 5.562 125.470 119.914 -0.010 0.000 2.585 144 V HA -0.027 4.093 4.120 -0.000 0.000 0.296 144 V C 0.867 176.955 176.094 -0.010 0.000 1.035 144 V CA 0.126 62.420 62.300 -0.009 0.000 1.084 144 V CB 1.116 32.934 31.823 -0.009 0.000 0.953 144 V HN 0.628 nan 8.190 nan 0.000 0.483 145 K N 6.645 127.040 120.400 -0.008 0.000 2.167 145 K HA 0.196 4.516 4.320 -0.000 0.000 0.275 145 K C -0.341 176.255 176.600 -0.007 0.000 1.103 145 K CA 0.049 56.331 56.287 -0.008 0.000 0.963 145 K CB -0.104 32.392 32.500 -0.006 0.000 1.243 145 K HN 0.707 nan 8.250 nan 0.000 0.407 146 I N 2.368 122.933 120.570 -0.008 0.000 2.662 146 I HA 0.104 4.274 4.170 -0.000 0.000 0.291 146 I C 0.217 176.332 176.117 -0.003 0.000 1.046 146 I CA -0.474 60.822 61.300 -0.008 0.000 1.361 146 I CB 0.679 38.673 38.000 -0.010 0.000 1.429 146 I HN 0.461 nan 8.210 nan 0.000 0.558 147 K N 7.053 127.451 120.400 -0.003 0.000 2.368 147 K HA 0.105 4.425 4.320 -0.000 0.000 0.282 147 K C -0.092 176.516 176.600 0.013 0.000 1.035 147 K CA -0.544 55.745 56.287 0.004 0.000 0.973 147 K CB 0.739 33.241 32.500 0.004 0.000 0.957 147 K HN 0.617 nan 8.250 nan 0.000 0.474 148 M N 4.548 124.158 119.600 0.018 0.000 3.593 148 M HA 0.037 4.517 4.480 -0.000 0.000 0.204 148 M C -0.392 175.935 176.300 0.046 0.000 1.569 148 M CA 0.919 56.237 55.300 0.029 0.000 1.694 148 M CB -1.471 31.143 32.600 0.023 0.000 1.149 148 M HN 0.624 nan 8.290 nan 0.000 0.552 149 E N 0.769 121.003 120.200 0.056 0.000 2.356 149 E HA 0.232 4.582 4.350 -0.000 0.000 0.275 149 E C -1.146 175.531 176.600 0.127 0.000 0.904 149 E CA -0.817 55.636 56.400 0.088 0.000 0.757 149 E CB 2.062 31.799 29.700 0.062 0.000 1.232 149 E HN 0.171 nan 8.360 nan 0.000 0.442 150 F N 4.620 124.586 119.950 0.026 0.000 2.549 150 F HA 0.071 4.598 4.527 -0.000 0.000 0.400 150 F C -0.189 175.630 175.800 0.033 0.000 1.011 150 F CA 0.202 58.222 58.000 0.034 0.000 1.148 150 F CB -0.048 38.972 39.000 0.034 0.000 0.993 150 F HN 0.328 nan 8.300 nan 0.000 0.540 151 I N 6.844 127.160 120.570 -0.422 0.000 2.752 151 I HA -0.095 4.075 4.170 -0.000 0.000 0.287 151 I C 1.348 176.844 176.117 -1.035 0.000 1.188 151 I CA 0.439 61.436 61.300 -0.504 0.000 1.427 151 I CB 0.377 38.238 38.000 -0.232 0.000 1.365 151 I HN 0.648 nan 8.210 nan 0.000 0.585 152 D N 3.759 123.812 120.400 -0.578 0.000 2.392 152 D HA -0.072 4.568 4.640 -0.000 0.000 0.206 152 D C 0.614 176.769 176.300 -0.241 0.000 1.046 152 D CA 0.280 53.991 54.000 -0.482 0.000 0.865 152 D CB 0.304 40.954 40.800 -0.250 0.000 0.969 152 D HN 0.471 nan 8.370 nan 0.000 0.509 153 N N 1.318 119.914 118.700 -0.174 0.000 2.466 153 N HA -0.033 4.707 4.740 -0.000 0.000 0.263 153 N C 1.241 176.726 175.510 -0.040 0.000 1.178 153 N CA 0.385 53.387 53.050 -0.079 0.000 0.983 153 N CB 0.882 39.336 38.487 -0.054 0.000 1.331 153 N HN 0.040 nan 8.380 nan 0.000 0.500 154 K N 2.897 123.288 120.400 -0.015 0.000 2.192 154 K HA -0.304 4.016 4.320 -0.000 0.000 0.214 154 K C 2.262 178.895 176.600 0.054 0.000 1.046 154 K CA 2.782 59.087 56.287 0.029 0.000 0.937 154 K CB -1.747 30.764 32.500 0.020 0.000 0.734 154 K HN 0.501 nan 8.250 nan 0.000 0.473 155 L N -0.510 120.738 121.223 0.042 0.000 1.961 155 L HA 0.188 4.528 4.340 -0.000 0.000 0.209 155 L C 3.117 180.058 176.870 0.118 0.000 1.075 155 L CA 4.021 58.907 54.840 0.078 0.000 0.749 155 L CB -2.164 39.923 42.059 0.047 0.000 0.890 155 L HN 0.945 nan 8.230 nan 0.000 0.433 156 R N -0.531 120.006 120.500 0.061 0.000 2.179 156 R HA -0.290 4.050 4.340 -0.000 0.000 0.238 156 R C 2.532 178.877 176.300 0.074 0.000 1.119 156 R CA 2.752 58.881 56.100 0.048 0.000 0.915 156 R CB -1.686 28.617 30.300 0.005 0.000 0.870 156 R HN 0.818 nan 8.270 nan 0.000 0.432 157 R N -1.398 119.140 120.500 0.063 0.000 2.234 157 R HA -0.308 4.032 4.340 -0.000 0.000 0.241 157 R C 2.263 178.674 176.300 0.186 0.000 1.115 157 R CA 2.947 59.115 56.100 0.114 0.000 0.913 157 R CB -0.999 29.375 30.300 0.124 0.000 0.911 157 R HN 0.721 nan 8.270 nan 0.000 0.430 158 Y N 1.640 121.990 120.300 0.084 0.000 2.069 158 Y HA -0.294 4.256 4.550 -0.000 0.000 0.278 158 Y C 2.442 178.418 175.900 0.125 0.000 1.175 158 Y CA 2.742 60.894 58.100 0.087 0.000 1.134 158 Y CB -0.820 37.655 38.460 0.026 0.000 0.965 158 Y HN 0.302 nan 8.280 nan 0.000 0.498 159 T N -1.377 113.184 114.554 0.012 0.000 2.720 159 T HA -0.216 4.134 4.350 -0.000 0.000 0.268 159 T C 1.790 176.435 174.700 -0.092 0.000 1.037 159 T CA 2.019 64.070 62.100 -0.083 0.000 1.144 159 T CB -0.943 67.939 68.868 0.023 0.000 0.864 159 T HN 0.403 nan 8.240 nan 0.000 0.444 160 T N 1.739 116.283 114.554 -0.016 0.000 2.701 160 T HA -0.002 4.348 4.350 -0.000 0.000 0.263 160 T C 1.498 176.180 174.700 -0.029 0.000 1.040 160 T CA 1.075 63.166 62.100 -0.015 0.000 1.147 160 T CB -0.650 68.233 68.868 0.024 0.000 0.865 160 T HN 0.345 nan 8.240 nan 0.000 0.426 161 F N 2.383 122.266 119.950 -0.112 0.000 2.085 161 F HA -0.238 4.289 4.527 -0.000 0.000 0.299 161 F C 2.470 178.146 175.800 -0.206 0.000 1.096 161 F CA 1.695 59.626 58.000 -0.116 0.000 1.227 161 F CB -0.573 38.390 39.000 -0.062 0.000 0.983 161 F HN 0.067 nan 8.300 nan 0.000 0.482 162 S N -0.239 115.420 115.700 -0.069 0.000 2.402 162 S HA -0.141 4.329 4.470 -0.000 0.000 0.229 162 S C 1.886 176.351 174.600 -0.225 0.000 1.021 162 S CA 1.181 59.266 58.200 -0.191 0.000 0.974 162 S CB -0.225 62.774 63.200 -0.334 0.000 0.800 162 S HN 0.403 nan 8.310 nan 0.000 0.484 163 K N 0.864 121.151 120.400 -0.187 0.000 2.021 163 K HA 0.105 4.425 4.320 -0.000 0.000 0.205 163 K C 2.394 178.893 176.600 -0.168 0.000 1.047 163 K CA 0.599 56.796 56.287 -0.150 0.000 0.943 163 K CB -0.076 32.361 32.500 -0.106 0.000 0.725 163 K HN 0.096 nan 8.250 nan 0.000 0.439 164 R N 1.387 121.775 120.500 -0.186 0.000 2.105 164 R HA -0.146 4.194 4.340 -0.000 0.000 0.239 164 R C 2.160 178.311 176.300 -0.248 0.000 1.135 164 R CA 1.205 57.191 56.100 -0.189 0.000 0.967 164 R CB -0.397 29.794 30.300 -0.182 0.000 0.861 164 R HN 0.243 nan 8.270 nan 0.000 0.442 165 K N 0.430 120.605 120.400 -0.374 0.000 1.991 165 K HA -0.124 4.196 4.320 -0.000 0.000 0.212 165 K C 1.939 178.385 176.600 -0.256 0.000 1.049 165 K CA 2.024 58.067 56.287 -0.406 0.000 0.932 165 K CB -0.076 32.060 32.500 -0.606 0.000 0.717 165 K HN 0.060 nan 8.250 nan 0.000 0.441 166 T N 0.006 114.428 114.554 -0.221 0.000 2.759 166 T HA -0.131 4.219 4.350 -0.000 0.000 0.269 166 T C 1.709 176.340 174.700 -0.116 0.000 1.042 166 T CA 1.393 63.404 62.100 -0.148 0.000 1.140 166 T CB -0.567 68.228 68.868 -0.122 0.000 0.864 166 T HN 0.547 nan 8.240 nan 0.000 0.455 167 G N 1.119 109.846 108.800 -0.122 0.000 2.433 167 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.216 167 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.216 167 G C 1.545 176.385 174.900 -0.100 0.000 1.186 167 G CA 0.560 45.602 45.100 -0.097 0.000 0.779 167 G HN 0.510 nan 8.290 nan 0.000 0.543 168 I N 0.297 120.793 120.570 -0.123 0.000 2.286 168 I HA -0.159 4.011 4.170 -0.000 0.000 0.248 168 I C 2.687 178.725 176.117 -0.132 0.000 1.115 168 I CA 1.074 62.302 61.300 -0.121 0.000 1.392 168 I CB 0.039 37.963 38.000 -0.126 0.000 1.065 168 I HN 0.103 nan 8.210 nan 0.000 0.418 169 M N 0.077 119.605 119.600 -0.119 0.000 2.159 169 M HA -0.240 4.240 4.480 -0.000 0.000 0.263 169 M C 2.244 178.475 176.300 -0.115 0.000 1.063 169 M CA 1.549 56.784 55.300 -0.107 0.000 1.110 169 M CB -1.077 31.508 32.600 -0.026 0.000 1.374 169 M HN 0.222 nan 8.290 nan 0.000 0.411 170 K N 0.537 120.898 120.400 -0.066 0.000 2.032 170 K HA -0.168 4.152 4.320 -0.000 0.000 0.209 170 K C 2.076 178.661 176.600 -0.024 0.000 1.048 170 K CA 1.243 57.528 56.287 -0.003 0.000 0.927 170 K CB 0.147 32.642 32.500 -0.009 0.000 0.712 170 K HN 0.181 nan 8.250 nan 0.000 0.441 171 K N 0.069 120.413 120.400 -0.093 0.000 1.985 171 K HA -0.136 4.184 4.320 -0.000 0.000 0.210 171 K C 2.185 178.658 176.600 -0.211 0.000 1.047 171 K CA 1.311 57.524 56.287 -0.124 0.000 0.932 171 K CB -0.403 32.030 32.500 -0.113 0.000 0.716 171 K HN 0.213 nan 8.250 nan 0.000 0.439 172 A N 0.850 123.473 122.820 -0.327 0.000 2.042 172 A HA -0.233 4.087 4.320 -0.000 0.000 0.222 172 A C 2.062 179.202 177.584 -0.739 0.000 1.167 172 A CA 1.667 53.364 52.037 -0.567 0.000 0.649 172 A CB -0.690 17.822 19.000 -0.814 0.000 0.809 172 A HN 0.468 nan 8.150 nan 0.000 0.457 173 Y N 0.498 120.397 120.300 -0.670 0.000 2.269 173 Y HA -0.034 4.516 4.550 -0.000 0.000 0.294 173 Y C 2.208 178.042 175.900 -0.109 0.000 1.120 173 Y CA 1.521 59.442 58.100 -0.299 0.000 1.159 173 Y CB -0.223 38.200 38.460 -0.062 0.000 1.024 173 Y HN 0.446 nan 8.280 nan 0.000 0.532 174 E N 0.039 120.064 120.200 -0.292 0.000 2.051 174 E HA -0.212 4.138 4.350 -0.000 0.000 0.192 174 E C 2.107 178.561 176.600 -0.244 0.000 0.991 174 E CA 1.430 57.647 56.400 -0.304 0.000 0.799 174 E CB -0.555 29.059 29.700 -0.144 0.000 0.748 174 E HN 0.426 nan 8.360 nan 0.000 0.449 175 L N 1.572 122.682 121.223 -0.187 0.000 2.012 175 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 175 L C 2.580 179.381 176.870 -0.115 0.000 1.073 175 L CA 2.239 56.999 54.840 -0.133 0.000 0.748 175 L CB -0.850 41.139 42.059 -0.117 0.000 0.891 175 L HN 0.067 nan 8.230 nan 0.000 0.431 176 S N -1.451 114.179 115.700 -0.117 0.000 2.378 176 S HA -0.265 4.205 4.470 -0.000 0.000 0.221 176 S C 1.961 176.526 174.600 -0.058 0.000 1.037 176 S CA 2.383 60.575 58.200 -0.014 0.000 1.069 176 S CB -0.994 62.303 63.200 0.160 0.000 1.006 176 S HN 0.638 nan 8.310 nan 0.000 0.423 177 T N 3.312 117.759 114.554 -0.178 0.000 2.555 177 T HA -0.098 4.252 4.350 -0.000 0.000 0.264 177 T C 1.838 176.452 174.700 -0.143 0.000 1.083 177 T CA 1.948 63.920 62.100 -0.214 0.000 1.179 177 T CB -0.922 67.645 68.868 -0.503 0.000 0.863 177 T HN 0.388 nan 8.240 nan 0.000 0.412 178 L N 0.777 121.901 121.223 -0.165 0.000 1.991 178 L HA -0.210 4.130 4.340 -0.000 0.000 0.221 178 L C 2.923 179.752 176.870 -0.067 0.000 1.079 178 L CA 2.115 56.892 54.840 -0.105 0.000 0.778 178 L CB -1.151 40.847 42.059 -0.101 0.000 0.893 178 L HN 0.499 nan 8.230 nan 0.000 0.437 179 T N -3.130 111.387 114.554 -0.061 0.000 3.081 179 T HA 0.200 4.550 4.350 -0.000 0.000 0.250 179 T C 1.277 175.963 174.700 -0.024 0.000 1.100 179 T CA 0.335 62.412 62.100 -0.038 0.000 1.038 179 T CB 0.101 68.948 68.868 -0.034 0.000 0.962 179 T HN 0.537 nan 8.240 nan 0.000 0.516 180 G N 2.341 111.126 108.800 -0.025 0.000 2.366 180 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.299 180 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.299 180 G C 0.083 174.988 174.900 0.009 0.000 1.020 180 G CA 0.513 45.611 45.100 -0.004 0.000 1.026 180 G HN 1.238 nan 8.290 nan 0.000 0.512 181 T N -2.532 112.029 114.554 0.013 0.000 2.885 181 T HA 0.670 5.020 4.350 -0.000 0.000 0.285 181 T C -0.011 174.717 174.700 0.047 0.000 1.019 181 T CA -0.911 61.202 62.100 0.021 0.000 1.010 181 T CB 2.260 71.133 68.868 0.009 0.000 1.022 181 T HN 0.181 nan 8.240 nan 0.000 0.466 182 Q N 1.174 121.003 119.800 0.048 0.000 2.361 182 Q HA 0.461 4.801 4.340 -0.000 0.000 0.276 182 Q C -0.488 175.563 176.000 0.085 0.000 1.022 182 Q CA -0.050 55.795 55.803 0.069 0.000 0.898 182 Q CB 1.077 29.845 28.738 0.050 0.000 1.246 182 Q HN 0.631 nan 8.270 nan 0.000 0.410 183 V N 3.221 123.220 119.914 0.142 0.000 2.851 183 V HA 0.438 4.558 4.120 -0.000 0.000 0.307 183 V C -1.154 175.079 176.094 0.232 0.000 1.129 183 V CA -0.858 61.535 62.300 0.155 0.000 0.932 183 V CB 2.405 34.310 31.823 0.138 0.000 1.024 183 V HN 0.654 nan 8.190 nan 0.000 0.426 184 L N 5.244 126.570 121.223 0.171 0.000 2.385 184 L HA 0.893 5.233 4.340 -0.000 0.000 0.273 184 L C -1.618 175.351 176.870 0.165 0.000 0.990 184 L CA -0.405 54.546 54.840 0.185 0.000 0.821 184 L CB 1.704 43.828 42.059 0.109 0.000 1.279 184 L HN 0.639 nan 8.230 nan 0.000 0.412 185 L N 5.911 127.264 121.223 0.218 0.000 2.410 185 L HA 0.718 5.058 4.340 -0.000 0.000 0.270 185 L C -2.028 174.938 176.870 0.160 0.000 0.983 185 L CA -0.392 54.540 54.840 0.154 0.000 0.822 185 L CB 1.813 43.947 42.059 0.126 0.000 1.285 185 L HN 0.724 nan 8.230 nan 0.000 0.409 186 L N 5.756 127.052 121.223 0.122 0.000 2.439 186 L HA 0.829 5.169 4.340 -0.000 0.000 0.270 186 L C -1.725 175.227 176.870 0.137 0.000 0.972 186 L CA -0.436 54.484 54.840 0.132 0.000 0.836 186 L CB 2.011 44.131 42.059 0.102 0.000 1.255 186 L HN 0.487 nan 8.230 nan 0.000 0.404 187 V N 3.768 123.801 119.914 0.199 0.000 2.656 187 V HA 0.843 4.963 4.120 -0.000 0.000 0.307 187 V C -0.355 175.949 176.094 0.350 0.000 1.051 187 V CA -0.400 62.045 62.300 0.241 0.000 0.893 187 V CB 1.869 33.811 31.823 0.198 0.000 0.999 187 V HN 0.837 nan 8.190 nan 0.000 0.426 188 A N 2.997 126.013 122.820 0.326 0.000 2.357 188 A HA 0.774 5.094 4.320 -0.000 0.000 0.295 188 A C 0.073 177.831 177.584 0.290 0.000 1.121 188 A CA -0.351 51.852 52.037 0.277 0.000 0.742 188 A CB 1.328 20.414 19.000 0.143 0.000 1.181 188 A HN 1.066 nan 8.150 nan 0.000 0.454 189 S N 1.725 117.582 115.700 0.262 0.000 2.600 189 S HA 0.191 4.661 4.470 -0.000 0.000 0.265 189 S C 0.721 175.298 174.600 -0.039 0.000 1.325 189 S CA 0.181 58.346 58.200 -0.058 0.000 1.002 189 S CB 0.589 63.684 63.200 -0.175 0.000 0.921 189 S HN 0.692 nan 8.310 nan 0.000 0.554 190 E N 0.537 120.672 120.200 -0.108 0.000 2.219 190 E HA -0.175 4.175 4.350 -0.000 0.000 0.198 190 E C 2.148 178.732 176.600 -0.026 0.000 0.998 190 E CA 1.707 58.078 56.400 -0.047 0.000 0.818 190 E CB -0.499 29.174 29.700 -0.045 0.000 0.741 190 E HN 0.952 nan 8.360 nan 0.000 0.477 191 T N -3.357 111.183 114.554 -0.024 0.000 2.867 191 T HA -0.002 4.348 4.350 -0.000 0.000 0.268 191 T C 1.650 176.356 174.700 0.011 0.000 1.057 191 T CA 1.112 63.212 62.100 0.000 0.000 1.136 191 T CB 0.172 69.056 68.868 0.026 0.000 0.874 191 T HN 0.320 nan 8.240 nan 0.000 0.466 192 G N 0.157 108.971 108.800 0.024 0.000 2.192 192 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.193 192 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.193 192 G C -0.030 174.876 174.900 0.010 0.000 0.999 192 G CA 0.073 45.181 45.100 0.013 0.000 0.659 192 G HN 0.955 nan 8.290 nan 0.000 0.503 193 H N 0.638 119.658 119.070 -0.084 0.000 2.929 193 H HA 0.459 5.015 4.556 -0.000 0.000 0.317 193 H C 0.118 175.264 175.328 -0.303 0.000 1.031 193 H CA 0.130 56.052 56.048 -0.210 0.000 1.466 193 H CB 0.669 30.290 29.762 -0.234 0.000 1.482 193 H HN 0.096 nan 8.280 nan 0.000 0.561 194 V N 7.175 126.981 119.914 -0.181 0.000 2.394 194 V HA 0.142 4.262 4.120 -0.000 0.000 0.282 194 V C -0.738 175.285 176.094 -0.120 0.000 1.031 194 V CA -0.470 61.785 62.300 -0.076 0.000 0.881 194 V CB 0.519 32.316 31.823 -0.043 0.000 0.982 194 V HN 0.656 nan 8.190 nan 0.000 0.451 195 Y N 2.536 122.987 120.300 0.250 0.000 2.409 195 Y HA 0.716 5.266 4.550 -0.000 0.000 0.339 195 Y C 0.639 176.625 175.900 0.142 0.000 1.033 195 Y CA -0.644 57.576 58.100 0.200 0.000 1.094 195 Y CB 2.248 40.813 38.460 0.174 0.000 1.210 195 Y HN 0.733 nan 8.280 nan 0.000 0.456 196 T N -0.288 114.431 114.554 0.276 0.000 2.894 196 T HA 0.675 5.025 4.350 -0.000 0.000 0.309 196 T C -1.704 173.128 174.700 0.219 0.000 1.208 196 T CA -0.796 61.429 62.100 0.209 0.000 1.016 196 T CB 1.803 70.748 68.868 0.127 0.000 1.192 196 T HN 0.412 nan 8.240 nan 0.000 0.491 197 F N 1.351 121.346 119.950 0.074 0.000 2.547 197 F HA 0.797 5.324 4.527 -0.000 0.000 0.316 197 F C -1.187 174.646 175.800 0.055 0.000 1.121 197 F CA -0.620 57.417 58.000 0.062 0.000 0.911 197 F CB 1.707 40.743 39.000 0.061 0.000 1.179 197 F HN 1.124 nan 8.300 nan 0.000 0.443 198 A N 3.521 126.112 122.820 -0.381 0.000 2.456 198 A HA 0.567 4.886 4.320 -0.000 0.000 0.288 198 A C -0.570 176.858 177.584 -0.260 0.000 1.042 198 A CA -0.392 51.572 52.037 -0.121 0.000 0.738 198 A CB 0.547 19.517 19.000 -0.049 0.000 1.266 198 A HN 0.891 nan 8.150 nan 0.000 0.407 199 T N 0.281 114.821 114.554 -0.023 0.000 2.900 199 T HA 0.465 4.815 4.350 -0.000 0.000 0.307 199 T C 1.881 176.565 174.700 -0.026 0.000 1.065 199 T CA 0.534 62.634 62.100 0.000 0.000 1.105 199 T CB 0.783 69.728 68.868 0.129 0.000 0.979 199 T HN 1.760 nan 8.240 nan 0.000 0.544 200 R N 1.839 122.324 120.500 -0.025 0.000 2.261 200 R HA -0.280 4.060 4.340 -0.000 0.000 0.241 200 R C 2.786 179.079 176.300 -0.011 0.000 1.113 200 R CA 4.014 60.102 56.100 -0.020 0.000 0.908 200 R CB -2.236 28.064 30.300 -0.001 0.000 0.938 200 R HN 1.089 nan 8.270 nan 0.000 0.427 201 K N 0.396 120.799 120.400 0.005 0.000 2.026 201 K HA 0.199 4.519 4.320 -0.000 0.000 0.208 201 K C 2.497 179.102 176.600 0.008 0.000 1.048 201 K CA 1.688 57.979 56.287 0.008 0.000 0.929 201 K CB -0.669 31.840 32.500 0.015 0.000 0.713 201 K HN 0.579 nan 8.250 nan 0.000 0.439 202 L N 0.503 121.735 121.223 0.015 0.000 2.551 202 L HA -0.123 4.216 4.340 -0.000 0.000 0.228 202 L C 2.884 179.757 176.870 0.006 0.000 1.153 202 L CA 0.674 55.525 54.840 0.019 0.000 0.851 202 L CB -0.190 41.893 42.059 0.041 0.000 0.959 202 L HN 0.473 nan 8.230 nan 0.000 0.451 203 Q N 1.204 120.998 119.800 -0.011 0.000 2.082 203 Q HA -0.218 4.121 4.340 -0.000 0.000 0.211 203 Q C -0.553 175.440 176.000 -0.011 0.000 1.002 203 Q CA 2.388 58.177 55.803 -0.023 0.000 0.868 203 Q CB -1.254 27.463 28.738 -0.035 0.000 0.931 203 Q HN 0.220 nan 8.270 nan 0.000 0.414 204 P HA -0.225 nan 4.420 nan 0.000 0.218 204 P C 1.071 178.372 177.300 0.001 0.000 1.152 204 P CA 1.680 64.779 63.100 -0.003 0.000 0.857 204 P CB -0.164 31.535 31.700 -0.000 0.000 0.787 205 M N -1.484 118.120 119.600 0.006 0.000 2.337 205 M HA -0.135 4.345 4.480 -0.000 0.000 0.261 205 M C 1.733 178.039 176.300 0.011 0.000 1.067 205 M CA 1.688 56.995 55.300 0.012 0.000 1.074 205 M CB -0.898 31.715 32.600 0.021 0.000 1.395 205 M HN 0.156 nan 8.290 nan 0.000 0.431 206 I N -4.802 115.772 120.570 0.006 0.000 4.310 206 I HA 0.153 4.323 4.170 -0.000 0.000 0.328 206 I C 1.206 177.320 176.117 -0.005 0.000 1.406 206 I CA 0.127 61.430 61.300 0.004 0.000 1.174 206 I CB -0.068 37.938 38.000 0.011 0.000 1.279 206 I HN -0.028 nan 8.210 nan 0.000 0.471 207 T N -1.245 113.305 114.554 -0.007 0.000 3.071 207 T HA 0.168 4.518 4.350 -0.000 0.000 0.239 207 T C 1.181 175.876 174.700 -0.010 0.000 0.997 207 T CA 0.696 62.789 62.100 -0.011 0.000 1.134 207 T CB -0.578 68.281 68.868 -0.014 0.000 0.928 207 T HN 0.431 nan 8.240 nan 0.000 0.453 208 S N 1.777 117.473 115.700 -0.007 0.000 2.569 208 S HA 0.082 4.552 4.470 -0.000 0.000 0.274 208 S C 0.983 175.579 174.600 -0.006 0.000 1.353 208 S CA -0.483 57.714 58.200 -0.006 0.000 1.023 208 S CB 0.536 63.734 63.200 -0.004 0.000 0.876 208 S HN 0.261 nan 8.310 nan 0.000 0.540 209 E N 0.765 120.961 120.200 -0.007 0.000 2.216 209 E HA -0.057 4.293 4.350 -0.000 0.000 0.192 209 E C 2.092 178.689 176.600 -0.005 0.000 0.988 209 E CA 1.230 57.626 56.400 -0.007 0.000 0.834 209 E CB -0.869 28.827 29.700 -0.007 0.000 0.772 209 E HN 0.860 nan 8.360 nan 0.000 0.479 210 T N -0.277 114.275 114.554 -0.003 0.000 2.867 210 T HA -0.063 4.287 4.350 -0.000 0.000 0.268 210 T C 1.678 176.377 174.700 -0.001 0.000 1.057 210 T CA 1.569 63.668 62.100 -0.002 0.000 1.136 210 T CB -0.105 68.763 68.868 -0.001 0.000 0.874 210 T HN 0.281 nan 8.240 nan 0.000 0.466 211 G N 0.356 109.156 108.800 -0.000 0.000 2.471 211 G HA2 0.076 4.036 3.960 -0.000 0.000 0.211 211 G HA3 0.076 4.036 3.960 -0.000 0.000 0.211 211 G C 1.899 176.799 174.900 0.000 0.000 1.194 211 G CA 1.082 46.184 45.100 0.002 0.000 0.816 211 G HN 0.624 nan 8.290 nan 0.000 0.545 212 K N 0.792 121.190 120.400 -0.004 0.000 2.293 212 K HA 0.165 4.485 4.320 -0.000 0.000 0.204 212 K C 2.538 179.134 176.600 -0.008 0.000 1.045 212 K CA 2.138 58.420 56.287 -0.008 0.000 0.933 212 K CB -0.850 31.642 32.500 -0.013 0.000 0.736 212 K HN 0.587 nan 8.250 nan 0.000 0.463 213 A N 0.390 123.206 122.820 -0.006 0.000 1.835 213 A HA 0.218 4.538 4.320 -0.000 0.000 0.213 213 A C 2.315 179.897 177.584 -0.003 0.000 1.210 213 A CA 1.241 53.274 52.037 -0.006 0.000 0.605 213 A CB -0.514 18.483 19.000 -0.005 0.000 0.860 213 A HN 0.588 nan 8.150 nan 0.000 0.447 214 L N 0.250 121.473 121.223 -0.000 0.000 2.211 214 L HA -0.219 4.121 4.340 -0.000 0.000 0.216 214 L C 2.094 178.967 176.870 0.004 0.000 1.092 214 L CA 1.699 56.540 54.840 0.002 0.000 0.767 214 L CB -0.384 41.677 42.059 0.005 0.000 0.894 214 L HN 0.491 nan 8.230 nan 0.000 0.437 215 I N -1.448 119.124 120.570 0.004 0.000 2.130 215 I HA -0.301 3.869 4.170 -0.000 0.000 0.234 215 I C 2.952 179.070 176.117 0.002 0.000 1.067 215 I CA 1.411 62.714 61.300 0.006 0.000 1.339 215 I CB -1.121 36.883 38.000 0.007 0.000 1.073 215 I HN 0.361 nan 8.210 nan 0.000 0.405 216 Q N 0.629 120.426 119.800 -0.005 0.000 2.197 216 Q HA -0.302 4.037 4.340 -0.000 0.000 0.211 216 Q C 2.115 178.112 176.000 -0.005 0.000 0.993 216 Q CA 2.926 58.723 55.803 -0.009 0.000 0.883 216 Q CB -2.084 26.646 28.738 -0.014 0.000 0.916 216 Q HN 0.610 nan 8.270 nan 0.000 0.418 217 T N -0.382 114.171 114.554 -0.003 0.000 2.788 217 T HA -0.162 4.188 4.350 -0.000 0.000 0.268 217 T C 2.074 176.774 174.700 0.000 0.000 1.044 217 T CA 1.316 63.415 62.100 -0.002 0.000 1.139 217 T CB -0.632 68.236 68.868 -0.001 0.000 0.867 217 T HN 0.788 nan 8.240 nan 0.000 0.454 218 C N 0.784 120.086 119.300 0.004 0.000 2.457 218 C HA 0.200 4.660 4.460 -0.000 0.000 0.278 218 C C 1.504 176.497 174.990 0.006 0.000 1.309 218 C CA -0.084 58.938 59.018 0.006 0.000 1.735 218 C CB -1.049 26.697 27.740 0.011 0.000 1.992 218 C HN 0.479 nan 8.230 nan 0.000 0.493 219 L N 3.401 124.627 121.223 0.006 0.000 2.391 219 L HA 0.147 4.487 4.340 -0.000 0.000 0.249 219 L C 0.927 177.797 176.870 -0.000 0.000 1.308 219 L CA -0.075 54.769 54.840 0.006 0.000 1.209 219 L CB -0.741 41.323 42.059 0.009 0.000 1.401 219 L HN 0.603 nan 8.230 nan 0.000 0.416 220 N N -0.899 117.800 118.700 -0.002 0.000 3.327 220 N HA 0.086 4.826 4.740 -0.000 0.000 0.196 220 N C 0.503 176.010 175.510 -0.006 0.000 1.296 220 N CA -0.201 52.846 53.050 -0.004 0.000 1.122 220 N CB 0.322 38.807 38.487 -0.004 0.000 1.279 220 N HN 0.193 nan 8.380 nan 0.000 0.559 221 S N 0.000 115.697 115.700 -0.005 0.000 2.498 221 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 221 S CA 0.000 58.196 58.200 -0.006 0.000 1.107 221 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 221 S HN 0.000 nan 8.310 nan 0.000 0.517