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 2acj_1_D DATA FIRST_RESID -3 DATA SEQUENCE SHMXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXEQRILKF DATA SEQUENCE LEELGEGKAT TAHDLSGKLG TPKKEINRVL YSLAKKGKLQ KEAGTPPLWK DATA SEQUENCE IAV 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 -3 S HA 0.000 nan 4.470 nan 0.000 0.327 -3 S C 0.000 174.597 174.600 -0.005 0.000 1.055 -3 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 -3 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 -2 H N 0.652 119.717 119.070 -0.008 0.000 2.320 -2 H HA 0.562 5.118 4.556 -0.000 0.000 0.309 -2 H C 1.063 176.384 175.328 -0.012 0.000 1.057 -2 H CA 1.522 57.565 56.048 -0.008 0.000 1.374 -2 H CB -0.371 29.385 29.762 -0.009 0.000 1.421 -2 H HN 0.409 nan 8.280 nan 0.000 0.532 141 Q N 1.130 120.929 119.800 -0.002 0.000 2.096 141 Q HA 0.092 4.431 4.340 -0.000 0.000 0.197 141 Q C 2.073 178.085 176.000 0.021 0.000 0.964 141 Q CA 0.661 56.470 55.803 0.010 0.000 0.838 141 Q CB 0.212 28.955 28.738 0.009 0.000 0.906 141 Q HN 0.096 nan 8.270 nan 0.000 0.444 142 R N 0.364 120.871 120.500 0.012 0.000 2.103 142 R HA -0.168 4.172 4.340 -0.000 0.000 0.242 142 R C 2.172 178.500 176.300 0.046 0.000 1.142 142 R CA 1.270 57.383 56.100 0.022 0.000 0.960 142 R CB -0.480 29.814 30.300 -0.011 0.000 0.858 142 R HN 0.330 nan 8.270 nan 0.000 0.439 143 I N 0.692 121.269 120.570 0.011 0.000 2.193 143 I HA -0.247 3.923 4.170 -0.000 0.000 0.240 143 I C 2.446 178.615 176.117 0.087 0.000 1.084 143 I CA 0.986 62.296 61.300 0.017 0.000 1.365 143 I CB -0.274 37.692 38.000 -0.057 0.000 1.064 143 I HN 0.080 nan 8.210 nan 0.000 0.410 144 L N 0.604 121.859 121.223 0.054 0.000 2.042 144 L HA -0.257 4.083 4.340 -0.000 0.000 0.210 144 L C 2.624 179.538 176.870 0.074 0.000 1.076 144 L CA 1.288 56.164 54.840 0.060 0.000 0.749 144 L CB -0.594 41.486 42.059 0.036 0.000 0.893 144 L HN 0.208 nan 8.230 nan 0.000 0.432 145 K N 0.610 121.056 120.400 0.076 0.000 1.978 145 K HA -0.260 4.059 4.320 -0.000 0.000 0.214 145 K C 2.017 178.668 176.600 0.085 0.000 1.049 145 K CA 1.845 58.173 56.287 0.067 0.000 0.939 145 K CB -0.915 31.625 32.500 0.068 0.000 0.721 145 K HN 0.085 nan 8.250 nan 0.000 0.441 146 F N 0.841 120.788 119.950 -0.005 0.000 2.115 146 F HA -0.228 4.299 4.527 0.000 0.000 0.300 146 F C 1.748 177.552 175.800 0.007 0.000 1.092 146 F CA 1.723 59.722 58.000 -0.002 0.000 1.245 146 F CB -0.215 38.780 39.000 -0.008 0.000 0.995 146 F HN 0.058 nan 8.300 nan 0.000 0.481 147 L N 0.003 121.340 121.223 0.190 0.000 1.961 147 L HA -0.248 4.092 4.340 -0.000 0.000 0.210 147 L C 2.519 179.381 176.870 -0.013 0.000 1.072 147 L CA 2.006 56.910 54.840 0.106 0.000 0.749 147 L CB -0.956 41.184 42.059 0.136 0.000 0.889 147 L HN 0.151 nan 8.230 nan 0.000 0.432 148 E N -0.179 120.021 120.200 -0.000 0.000 2.136 148 E HA -0.287 4.063 4.350 -0.000 0.000 0.202 148 E C 1.963 178.519 176.600 -0.072 0.000 1.019 148 E CA 1.704 58.090 56.400 -0.024 0.000 0.819 148 E CB 0.110 29.805 29.700 -0.008 0.000 0.739 148 E HN 0.417 nan 8.360 nan 0.000 0.458 149 E N 0.493 120.616 120.200 -0.128 0.000 1.996 149 E HA -0.185 4.164 4.350 -0.000 0.000 0.197 149 E C 1.116 177.586 176.600 -0.217 0.000 1.002 149 E CA 0.288 56.577 56.400 -0.185 0.000 0.840 149 E CB -0.798 28.735 29.700 -0.278 0.000 0.786 149 E HN 0.227 nan 8.360 nan 0.000 0.469 150 L N 1.808 122.812 121.223 -0.365 0.000 2.921 150 L HA 0.009 4.349 4.340 -0.000 0.000 0.299 150 L C 0.597 177.389 176.870 -0.129 0.000 1.120 150 L CA 1.328 55.996 54.840 -0.286 0.000 1.158 150 L CB -1.298 40.536 42.059 -0.375 0.000 1.518 150 L HN 0.428 nan 8.230 nan 0.000 0.433 151 G N 4.345 113.089 108.800 -0.093 0.000 2.806 151 G HA2 -0.298 3.661 3.960 -0.000 0.000 0.236 151 G HA3 -0.298 3.661 3.960 -0.000 0.000 0.236 151 G C 0.293 175.168 174.900 -0.040 0.000 1.387 151 G CA 0.373 45.442 45.100 -0.051 0.000 0.884 151 G HN 0.677 nan 8.290 nan 0.000 0.560 152 E N -0.699 119.487 120.200 -0.024 0.000 2.639 152 E HA 0.352 4.702 4.350 -0.000 0.000 0.225 152 E C 1.721 178.317 176.600 -0.007 0.000 0.921 152 E CA 0.554 56.946 56.400 -0.015 0.000 1.184 152 E CB 1.016 30.707 29.700 -0.015 0.000 1.160 152 E HN 0.863 nan 8.360 nan 0.000 0.547 153 G N 0.546 109.342 108.800 -0.006 0.000 3.342 153 G HA2 0.088 4.048 3.960 -0.000 0.000 0.252 153 G HA3 0.088 4.048 3.960 -0.000 0.000 0.252 153 G C 0.301 175.203 174.900 0.004 0.000 1.011 153 G CA -0.339 44.760 45.100 -0.001 0.000 0.869 153 G HN -0.151 nan 8.290 nan 0.000 0.514 154 K N 1.038 121.441 120.400 0.005 0.000 2.276 154 K HA 0.643 4.963 4.320 -0.000 0.000 0.259 154 K C 0.432 177.055 176.600 0.038 0.000 1.001 154 K CA 0.344 56.640 56.287 0.016 0.000 0.927 154 K CB 1.281 33.786 32.500 0.008 0.000 0.969 154 K HN 0.215 nan 8.250 nan 0.000 0.490 155 A N 0.441 123.293 122.820 0.052 0.000 2.347 155 A HA 0.825 5.145 4.320 -0.000 0.000 0.301 155 A C -0.331 177.330 177.584 0.127 0.000 1.163 155 A CA -0.310 51.776 52.037 0.081 0.000 0.860 155 A CB 1.815 20.841 19.000 0.043 0.000 1.367 155 A HN 0.583 nan 8.150 nan 0.000 0.461 156 T N -1.683 112.979 114.554 0.180 0.000 2.661 156 T HA 0.626 4.976 4.350 -0.000 0.000 0.305 156 T C -0.881 173.982 174.700 0.272 0.000 1.441 156 T CA 0.320 62.545 62.100 0.209 0.000 0.999 156 T CB 1.096 70.115 68.868 0.251 0.000 1.650 156 T HN 1.670 nan 8.240 nan 0.000 0.489 157 T N -0.503 114.197 114.554 0.243 0.000 2.932 157 T HA 0.756 5.106 4.350 -0.000 0.000 0.289 157 T C 1.563 176.368 174.700 0.175 0.000 1.039 157 T CA 0.030 62.307 62.100 0.294 0.000 1.024 157 T CB 1.300 70.307 68.868 0.232 0.000 1.090 157 T HN 0.850 nan 8.240 nan 0.000 0.496 158 A N 0.820 123.730 122.820 0.149 0.000 1.892 158 A HA -0.204 4.116 4.320 -0.000 0.000 0.218 158 A C 2.228 179.829 177.584 0.029 0.000 1.188 158 A CA 2.168 54.204 52.037 -0.002 0.000 0.631 158 A CB -1.601 17.415 19.000 0.026 0.000 0.822 158 A HN 1.089 nan 8.150 nan 0.000 0.447 159 H N -0.363 118.719 119.070 0.019 0.000 2.387 159 H HA -0.175 4.381 4.556 -0.000 0.000 0.299 159 H C 1.866 177.183 175.328 -0.018 0.000 1.099 159 H CA 2.089 58.139 56.048 0.004 0.000 1.315 159 H CB -0.240 29.538 29.762 0.027 0.000 1.380 159 H HN 0.490 nan 8.280 nan 0.000 0.513 160 D N 0.413 120.852 120.400 0.065 0.000 2.078 160 D HA -0.139 4.501 4.640 -0.000 0.000 0.193 160 D C 2.492 178.679 176.300 -0.189 0.000 0.990 160 D CA 0.689 54.679 54.000 -0.017 0.000 0.827 160 D CB -0.223 40.639 40.800 0.104 0.000 0.975 160 D HN 0.252 nan 8.370 nan 0.000 0.451 161 L N 0.821 121.916 121.223 -0.213 0.000 2.021 161 L HA -0.182 4.158 4.340 -0.000 0.000 0.215 161 L C 2.713 179.391 176.870 -0.320 0.000 1.074 161 L CA 1.796 56.413 54.840 -0.371 0.000 0.760 161 L CB -1.505 40.388 42.059 -0.278 0.000 0.889 161 L HN 0.105 nan 8.230 nan 0.000 0.433 162 S N -0.779 114.775 115.700 -0.242 0.000 2.382 162 S HA -0.128 4.342 4.470 -0.000 0.000 0.228 162 S C 2.104 176.571 174.600 -0.222 0.000 1.027 162 S CA 1.298 59.372 58.200 -0.210 0.000 0.991 162 S CB -0.559 62.535 63.200 -0.177 0.000 0.823 162 S HN 0.495 nan 8.310 nan 0.000 0.469 163 G N 0.931 109.567 108.800 -0.274 0.000 2.414 163 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.215 163 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.215 163 G C 1.377 176.176 174.900 -0.169 0.000 1.188 163 G CA 0.698 45.666 45.100 -0.219 0.000 0.783 163 G HN 0.493 nan 8.290 nan 0.000 0.537 164 K N -0.178 120.095 120.400 -0.211 0.000 2.616 164 K HA 0.267 4.587 4.320 -0.000 0.000 0.192 164 K C 1.119 177.599 176.600 -0.200 0.000 1.031 164 K CA 0.327 56.497 56.287 -0.195 0.000 1.004 164 K CB -0.149 32.155 32.500 -0.326 0.000 0.810 164 K HN 0.359 nan 8.250 nan 0.000 0.497 165 L N -2.477 118.635 121.223 -0.185 0.000 3.689 165 L HA 0.222 4.562 4.340 -0.000 0.000 0.344 165 L C 0.561 177.370 176.870 -0.103 0.000 1.221 165 L CA -0.111 54.644 54.840 -0.142 0.000 1.171 165 L CB 0.869 42.819 42.059 -0.182 0.000 1.540 165 L HN 0.132 nan 8.230 nan 0.000 0.631 166 G N 1.819 110.559 108.800 -0.099 0.000 2.371 166 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.299 166 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.299 166 G C -0.012 174.844 174.900 -0.073 0.000 1.014 166 G CA 0.927 45.982 45.100 -0.076 0.000 1.097 166 G HN 0.263 nan 8.290 nan 0.000 0.512 167 T N 0.659 115.159 114.554 -0.089 0.000 2.916 167 T HA 0.546 4.896 4.350 -0.000 0.000 0.298 167 T C -2.620 172.032 174.700 -0.079 0.000 1.031 167 T CA -0.990 61.062 62.100 -0.079 0.000 0.993 167 T CB 2.865 71.679 68.868 -0.090 0.000 1.045 167 T HN 0.027 nan 8.240 nan 0.000 0.454 168 P HA 0.128 nan 4.420 nan 0.000 0.265 168 P C 0.828 178.098 177.300 -0.051 0.000 1.193 168 P CA -0.221 62.850 63.100 -0.048 0.000 0.765 168 P CB 0.746 32.425 31.700 -0.034 0.000 0.823 169 K N 3.969 124.346 120.400 -0.039 0.000 2.059 169 K HA -0.280 4.040 4.320 -0.000 0.000 0.212 169 K C 1.824 178.409 176.600 -0.024 0.000 1.050 169 K CA 1.940 58.210 56.287 -0.027 0.000 0.927 169 K CB -0.193 32.317 32.500 0.017 0.000 0.714 169 K HN 0.202 nan 8.250 nan 0.000 0.447 170 K N 0.398 120.788 120.400 -0.016 0.000 2.077 170 K HA -0.249 4.071 4.320 -0.000 0.000 0.213 170 K C 2.080 178.662 176.600 -0.030 0.000 1.051 170 K CA 2.044 58.320 56.287 -0.019 0.000 0.929 170 K CB -0.021 32.468 32.500 -0.019 0.000 0.715 170 K HN 0.181 nan 8.250 nan 0.000 0.451 171 E N 0.410 120.586 120.200 -0.040 0.000 2.028 171 E HA -0.164 4.186 4.350 -0.000 0.000 0.191 171 E C 2.078 178.635 176.600 -0.071 0.000 0.988 171 E CA 0.970 57.341 56.400 -0.050 0.000 0.799 171 E CB -0.161 29.508 29.700 -0.051 0.000 0.755 171 E HN 0.288 nan 8.360 nan 0.000 0.447 172 I N 2.190 122.704 120.570 -0.093 0.000 2.113 172 I HA -0.323 3.847 4.170 -0.000 0.000 0.242 172 I C 2.015 178.028 176.117 -0.172 0.000 1.064 172 I CA 1.317 62.530 61.300 -0.144 0.000 1.320 172 I CB -1.385 36.521 38.000 -0.156 0.000 1.028 172 I HN 0.138 nan 8.210 nan 0.000 0.406 173 N N 0.721 119.363 118.700 -0.097 0.000 2.120 173 N HA -0.166 4.574 4.740 -0.000 0.000 0.188 173 N C 1.976 177.527 175.510 0.069 0.000 1.024 173 N CA 1.030 54.080 53.050 0.000 0.000 0.852 173 N CB -0.283 38.267 38.487 0.104 0.000 1.003 173 N HN 0.361 nan 8.380 nan 0.000 0.424 174 R N 0.344 120.846 120.500 0.004 0.000 2.096 174 R HA -0.096 4.244 4.340 -0.000 0.000 0.240 174 R C 2.101 178.405 176.300 0.007 0.000 1.139 174 R CA 1.264 57.369 56.100 0.009 0.000 0.952 174 R CB -0.214 30.075 30.300 -0.017 0.000 0.854 174 R HN 0.057 nan 8.270 nan 0.000 0.436 175 V N 0.801 120.681 119.914 -0.056 0.000 2.488 175 V HA -0.160 3.960 4.120 -0.000 0.000 0.246 175 V C 2.240 178.241 176.094 -0.156 0.000 1.046 175 V CA 1.284 63.535 62.300 -0.082 0.000 1.053 175 V CB -0.371 31.394 31.823 -0.097 0.000 0.679 175 V HN 0.271 nan 8.190 nan 0.000 0.458 176 L N -1.136 119.883 121.223 -0.338 0.000 1.989 176 L HA -0.239 4.101 4.340 -0.000 0.000 0.211 176 L C 2.568 179.111 176.870 -0.545 0.000 1.071 176 L CA 2.120 56.511 54.840 -0.749 0.000 0.749 176 L CB -0.707 40.351 42.059 -1.667 0.000 0.890 176 L HN 0.287 nan 8.230 nan 0.000 0.431 177 Y N -0.741 119.409 120.300 -0.250 0.000 2.224 177 Y HA -0.273 4.277 4.550 0.000 0.000 0.289 177 Y C 3.052 178.986 175.900 0.058 0.000 1.146 177 Y CA 1.649 59.788 58.100 0.065 0.000 1.182 177 Y CB -0.580 37.931 38.460 0.087 0.000 0.983 177 Y HN 0.196 nan 8.280 nan 0.000 0.524 178 S N 0.363 116.143 115.700 0.134 0.000 2.351 178 S HA -0.222 4.248 4.470 -0.000 0.000 0.220 178 S C 2.080 176.719 174.600 0.065 0.000 1.035 178 S CA 1.566 59.816 58.200 0.083 0.000 1.031 178 S CB -0.727 62.497 63.200 0.040 0.000 0.928 178 S HN 0.460 nan 8.310 nan 0.000 0.433 179 L N 1.133 122.372 121.223 0.028 0.000 2.197 179 L HA -0.202 4.138 4.340 -0.000 0.000 0.215 179 L C 2.900 179.816 176.870 0.076 0.000 1.095 179 L CA 1.304 56.165 54.840 0.035 0.000 0.764 179 L CB -0.725 41.337 42.059 0.006 0.000 0.897 179 L HN 0.523 nan 8.230 nan 0.000 0.436 180 A N -0.545 122.347 122.820 0.121 0.000 1.872 180 A HA -0.139 4.181 4.320 -0.000 0.000 0.214 180 A C 2.326 179.970 177.584 0.101 0.000 1.187 180 A CA 1.127 53.251 52.037 0.146 0.000 0.614 180 A CB -0.215 18.916 19.000 0.218 0.000 0.826 180 A HN 0.168 nan 8.150 nan 0.000 0.442 181 K N 0.408 120.871 120.400 0.106 0.000 2.097 181 K HA -0.074 4.245 4.320 -0.000 0.000 0.206 181 K C 1.497 178.132 176.600 0.058 0.000 1.049 181 K CA 1.233 57.568 56.287 0.080 0.000 0.933 181 K CB -0.303 32.248 32.500 0.084 0.000 0.717 181 K HN 0.486 nan 8.250 nan 0.000 0.442 182 K N -0.079 120.354 120.400 0.055 0.000 2.574 182 K HA -0.051 4.269 4.320 -0.000 0.000 0.193 182 K C 1.097 177.719 176.600 0.038 0.000 1.035 182 K CA 0.567 56.879 56.287 0.041 0.000 0.982 182 K CB -0.093 32.428 32.500 0.036 0.000 0.795 182 K HN 0.379 nan 8.250 nan 0.000 0.491 183 G N 1.663 110.489 108.800 0.043 0.000 2.220 183 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.269 183 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.269 183 G C 0.921 175.844 174.900 0.038 0.000 0.977 183 G CA 1.021 46.143 45.100 0.037 0.000 0.634 183 G HN 0.353 nan 8.290 nan 0.000 0.539 184 K N -0.615 119.810 120.400 0.043 0.000 2.002 184 K HA 0.185 4.505 4.320 -0.000 0.000 0.209 184 K C 1.367 178.000 176.600 0.057 0.000 1.048 184 K CA 0.853 57.165 56.287 0.042 0.000 0.930 184 K CB -0.020 32.502 32.500 0.037 0.000 0.714 184 K HN 0.410 nan 8.250 nan 0.000 0.438 185 L N 0.501 121.774 121.223 0.083 0.000 2.352 185 L HA 0.287 4.627 4.340 -0.000 0.000 0.269 185 L C -0.383 176.553 176.870 0.109 0.000 1.034 185 L CA -0.706 54.208 54.840 0.124 0.000 0.806 185 L CB 1.732 43.914 42.059 0.204 0.000 1.244 185 L HN 0.094 nan 8.230 nan 0.000 0.447 186 Q N 2.248 122.099 119.800 0.085 0.000 2.340 186 Q HA 0.329 4.669 4.340 -0.000 0.000 0.268 186 Q C -1.225 174.693 176.000 -0.137 0.000 1.031 186 Q CA -0.672 55.123 55.803 -0.014 0.000 0.804 186 Q CB 2.122 30.848 28.738 -0.020 0.000 1.286 186 Q HN 0.258 nan 8.270 nan 0.000 0.448 187 K N 3.014 123.224 120.400 -0.316 0.000 2.324 187 K HA 0.270 4.589 4.320 -0.000 0.000 0.253 187 K C -1.565 174.747 176.600 -0.479 0.000 0.932 187 K CA -0.388 55.458 56.287 -0.735 0.000 0.799 187 K CB 1.900 33.714 32.500 -1.142 0.000 1.154 187 K HN 0.796 nan 8.250 nan 0.000 0.425 188 E N 3.323 123.231 120.200 -0.487 0.000 2.102 188 E HA 0.379 4.729 4.350 -0.000 0.000 0.263 188 E C -0.840 175.596 176.600 -0.273 0.000 0.894 188 E CA -0.689 55.540 56.400 -0.284 0.000 0.746 188 E CB 1.174 30.753 29.700 -0.202 0.000 1.129 188 E HN 0.686 nan 8.360 nan 0.000 0.416 189 A N 3.546 126.250 122.820 -0.192 0.000 2.587 189 A HA 0.461 4.781 4.320 -0.000 0.000 0.235 189 A C 0.667 178.196 177.584 -0.091 0.000 1.044 189 A CA 1.006 52.969 52.037 -0.123 0.000 0.754 189 A CB 0.043 19.003 19.000 -0.068 0.000 0.968 189 A HN 0.861 nan 8.150 nan 0.000 0.509 190 G N -0.137 108.630 108.800 -0.054 0.000 2.313 190 G HA2 0.482 4.442 3.960 -0.000 0.000 0.296 190 G HA3 0.482 4.442 3.960 -0.000 0.000 0.296 190 G C -0.855 174.049 174.900 0.006 0.000 1.356 190 G CA -0.093 44.990 45.100 -0.028 0.000 0.833 190 G HN 0.891 nan 8.290 nan 0.000 0.552 191 T N 3.099 117.659 114.554 0.010 0.000 3.053 191 T HA 0.609 4.959 4.350 -0.000 0.000 0.363 191 T C -1.596 173.116 174.700 0.021 0.000 1.239 191 T CA -0.537 61.577 62.100 0.023 0.000 1.071 191 T CB 1.020 69.896 68.868 0.013 0.000 1.089 191 T HN 0.626 nan 8.240 nan 0.000 0.527 192 P HA 0.558 nan 4.420 nan 0.000 0.281 192 P C -3.010 174.334 177.300 0.074 0.000 1.281 192 P CA -2.041 61.110 63.100 0.085 0.000 0.811 192 P CB 0.081 31.857 31.700 0.126 0.000 1.154 193 P HA 0.180 nan 4.420 nan 0.000 0.269 193 P C -0.609 176.609 177.300 -0.138 0.000 1.215 193 P CA 0.256 63.313 63.100 -0.072 0.000 0.780 193 P CB 0.339 31.998 31.700 -0.068 0.000 0.898 194 L N 2.247 123.249 121.223 -0.368 0.000 2.322 194 L HA 0.463 4.803 4.340 -0.000 0.000 0.281 194 L C -0.699 175.891 176.870 -0.467 0.000 1.014 194 L CA -0.449 54.246 54.840 -0.242 0.000 0.815 194 L CB 1.066 43.058 42.059 -0.112 0.000 1.247 194 L HN 0.393 nan 8.230 nan 0.000 0.421 195 W N 4.206 125.496 121.300 -0.017 0.000 2.587 195 W HA 0.601 5.261 4.660 -0.000 0.000 0.324 195 W C -0.319 176.199 176.519 -0.002 0.000 1.040 195 W CA -0.593 56.734 57.345 -0.031 0.000 1.222 195 W CB 1.580 31.013 29.460 -0.045 0.000 1.381 195 W HN 0.281 nan 8.180 nan 0.000 0.483 196 K N 2.242 122.745 120.400 0.172 0.000 2.536 196 K HA 0.557 4.877 4.320 -0.000 0.000 0.269 196 K C -0.685 175.975 176.600 0.099 0.000 0.965 196 K CA -0.965 55.390 56.287 0.113 0.000 0.860 196 K CB 1.605 34.135 32.500 0.050 0.000 1.423 196 K HN 0.199 nan 8.250 nan 0.000 0.438 197 I N 1.565 122.181 120.570 0.076 0.000 2.752 197 I HA 0.091 4.261 4.170 -0.000 0.000 0.287 197 I C 0.763 176.904 176.117 0.040 0.000 1.188 197 I CA 0.295 61.630 61.300 0.058 0.000 1.427 197 I CB 0.429 38.454 38.000 0.041 0.000 1.365 197 I HN 0.905 nan 8.210 nan 0.000 0.585 198 A N 6.603 129.445 122.820 0.037 0.000 2.373 198 A HA 0.854 5.174 4.320 -0.000 0.000 0.291 198 A C -0.217 177.379 177.584 0.019 0.000 1.171 198 A CA -0.471 51.580 52.037 0.024 0.000 0.922 198 A CB 1.195 20.210 19.000 0.025 0.000 1.400 198 A HN 0.434 nan 8.150 nan 0.000 0.474 199 V N 0.000 119.922 119.914 0.013 0.000 2.409 199 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 199 V CA 0.000 62.307 62.300 0.011 0.000 1.235 199 V CB 0.000 31.827 31.823 0.007 0.000 1.184 199 V HN 0.000 nan 8.190 nan 0.000 0.556