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 2fk3_1_D DATA FIRST_RESID 131 DATA SEQUENCE EAcKFLHQER MDVcETHLHW HTVAKETcSE KSTNLHDYGM LLPcGIDKFR DATA SEQUENCE GVEFVccPL 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 131 E HA 0.000 nan 4.350 nan 0.000 0.291 131 E C 0.000 176.595 176.600 -0.008 0.000 1.382 131 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 131 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 132 A N 0.335 123.149 122.820 -0.010 0.000 2.608 132 A HA 0.616 4.933 4.320 -0.005 0.000 0.292 132 A C -0.984 176.589 177.584 -0.018 0.000 1.066 132 A CA -0.728 51.299 52.037 -0.016 0.000 0.676 132 A CB 0.774 19.767 19.000 -0.011 0.000 1.277 132 A HN 0.612 nan 8.150 nan 0.000 0.413 133 c N 0.872 119.451 118.600 -0.035 0.000 2.689 133 c HA 0.630 5.197 4.570 -0.005 0.000 0.409 133 c C 0.545 174.636 174.090 0.003 0.000 1.293 133 c CA 0.252 56.561 56.329 -0.033 0.000 2.136 133 c CB 0.127 42.587 42.510 -0.083 0.000 2.719 133 c HN 0.896 nan 8.230 nan 0.000 0.644 134 K N 1.092 121.504 120.400 0.020 0.000 2.482 134 K HA 0.524 4.840 4.320 -0.005 0.000 0.251 134 K C -1.203 175.419 176.600 0.037 0.000 0.936 134 K CA -0.378 55.925 56.287 0.028 0.000 0.791 134 K CB 0.658 33.156 32.500 -0.003 0.000 1.213 134 K HN 0.520 nan 8.250 nan 0.000 0.428 135 F N 5.654 125.554 119.950 -0.083 0.000 2.410 135 F HA 0.556 5.079 4.527 -0.006 0.000 0.348 135 F C -1.102 174.573 175.800 -0.209 0.000 1.106 135 F CA -0.168 57.755 58.000 -0.128 0.000 1.163 135 F CB 0.468 39.425 39.000 -0.073 0.000 1.129 135 F HN 0.407 nan 8.300 nan 0.000 0.516 136 L N 5.293 125.761 121.223 -1.259 0.000 2.376 136 L HA 0.566 4.903 4.340 -0.005 0.000 0.258 136 L C -1.339 174.682 176.870 -1.415 0.000 1.013 136 L CA -1.061 53.069 54.840 -1.185 0.000 0.822 136 L CB 2.648 44.020 42.059 -1.145 0.000 1.388 136 L HN 0.797 nan 8.230 nan 0.000 0.413 137 H N -0.613 117.975 119.070 -0.803 0.000 3.037 137 H HA 0.684 5.236 4.556 -0.007 0.000 0.355 137 H C -1.579 173.692 175.328 -0.096 0.000 1.263 137 H CA -0.841 54.958 56.048 -0.416 0.000 1.129 137 H CB 1.829 31.408 29.762 -0.306 0.000 1.861 137 H HN 0.492 nan 8.280 nan 0.000 0.546 138 Q N 1.262 121.114 119.800 0.087 0.000 2.315 138 Q HA 0.345 4.681 4.340 -0.005 0.000 0.273 138 Q C -1.696 174.311 176.000 0.012 0.000 1.053 138 Q CA -0.945 54.912 55.803 0.089 0.000 0.817 138 Q CB 2.276 31.159 28.738 0.241 0.000 1.326 138 Q HN 0.849 nan 8.270 nan 0.000 0.423 139 E N 3.559 123.804 120.200 0.075 0.000 2.343 139 E HA 0.480 4.826 4.350 -0.005 0.000 0.278 139 E C -1.365 175.323 176.600 0.146 0.000 0.910 139 E CA -0.893 55.510 56.400 0.005 0.000 0.757 139 E CB 1.730 31.429 29.700 -0.002 0.000 1.218 139 E HN 0.611 nan 8.360 nan 0.000 0.435 140 R N 2.612 123.239 120.500 0.213 0.000 2.422 140 R HA 0.355 4.692 4.340 -0.005 0.000 0.307 140 R C 0.353 176.751 176.300 0.164 0.000 1.004 140 R CA -0.952 55.277 56.100 0.215 0.000 0.882 140 R CB 1.104 31.578 30.300 0.291 0.000 1.164 140 R HN 0.420 nan 8.270 nan 0.000 0.489 141 M N 1.788 121.453 119.600 0.110 0.000 2.460 141 M HA -0.115 4.362 4.480 -0.005 0.000 0.263 141 M C 0.892 177.240 176.300 0.080 0.000 1.071 141 M CA 1.491 56.841 55.300 0.084 0.000 1.096 141 M CB -0.213 32.424 32.600 0.062 0.000 1.408 141 M HN 0.512 nan 8.290 nan 0.000 0.463 142 D N -2.082 118.369 120.400 0.086 0.000 2.398 142 D HA 0.121 4.758 4.640 -0.005 0.000 0.210 142 D C -0.001 176.341 176.300 0.070 0.000 1.094 142 D CA 0.142 54.182 54.000 0.066 0.000 0.839 142 D CB -0.019 40.812 40.800 0.053 0.000 0.963 142 D HN 0.127 nan 8.370 nan 0.000 0.506 143 V N 0.625 120.603 119.914 0.107 0.000 2.628 143 V HA 0.343 4.460 4.120 -0.005 0.000 0.306 143 V C -0.578 175.606 176.094 0.150 0.000 1.045 143 V CA -1.127 61.235 62.300 0.103 0.000 0.905 143 V CB 2.289 34.175 31.823 0.105 0.000 0.997 143 V HN 0.342 nan 8.190 nan 0.000 0.436 144 c N 5.047 123.710 118.600 0.105 0.000 2.321 144 c HA 0.645 5.212 4.570 -0.005 0.000 0.323 144 c C -0.227 173.934 174.090 0.118 0.000 1.191 144 c CA -0.372 56.039 56.329 0.137 0.000 1.455 144 c CB -0.361 42.190 42.510 0.068 0.000 2.083 144 c HN 0.927 nan 8.230 nan 0.000 0.442 145 E N 2.003 122.355 120.200 0.253 0.000 2.264 145 E HA 0.456 4.803 4.350 -0.005 0.000 0.260 145 E C 0.151 176.896 176.600 0.242 0.000 0.961 145 E CA 0.040 56.484 56.400 0.074 0.000 0.834 145 E CB 2.186 31.677 29.700 -0.348 0.000 1.230 145 E HN 0.805 nan 8.360 nan 0.000 0.412 146 T N -1.484 113.146 114.554 0.127 0.000 2.868 146 T HA 0.034 4.381 4.350 -0.005 0.000 0.292 146 T C 1.308 176.284 174.700 0.461 0.000 1.028 146 T CA -0.285 61.971 62.100 0.261 0.000 1.059 146 T CB 0.755 69.718 68.868 0.160 0.000 0.991 146 T HN 0.484 nan 8.240 nan 0.000 0.531 147 H N 0.946 120.292 119.070 0.461 0.000 2.352 147 H HA -0.106 4.447 4.556 -0.006 0.000 0.299 147 H C 1.853 177.338 175.328 0.261 0.000 1.097 147 H CA 2.139 58.452 56.048 0.440 0.000 1.311 147 H CB -0.104 29.885 29.762 0.379 0.000 1.377 147 H HN 0.574 nan 8.280 nan 0.000 0.504 148 L N 0.740 122.170 121.223 0.346 0.000 2.012 148 L HA -0.175 4.161 4.340 -0.005 0.000 0.210 148 L C 2.660 179.580 176.870 0.084 0.000 1.073 148 L CA 2.521 57.487 54.840 0.210 0.000 0.748 148 L CB -1.145 41.003 42.059 0.149 0.000 0.891 148 L HN 0.348 nan 8.230 nan 0.000 0.431 149 H N -1.766 117.268 119.070 -0.060 0.000 2.319 149 H HA -0.257 4.297 4.556 -0.005 0.000 0.299 149 H C 1.881 177.035 175.328 -0.291 0.000 1.092 149 H CA 2.572 58.471 56.048 -0.249 0.000 1.302 149 H CB -0.603 28.901 29.762 -0.429 0.000 1.373 149 H HN 0.498 nan 8.280 nan 0.000 0.497 150 W N -0.694 120.563 121.300 -0.073 0.000 2.402 150 W HA -0.103 4.554 4.660 -0.005 0.000 0.286 150 W C 2.579 178.889 176.519 -0.349 0.000 1.221 150 W CA 0.946 58.169 57.345 -0.202 0.000 1.257 150 W CB -0.248 29.158 29.460 -0.089 0.000 1.120 150 W HN 0.395 nan 8.180 nan 0.000 0.551 151 H N -0.203 118.717 119.070 -0.250 0.000 2.357 151 H HA -0.112 4.441 4.556 -0.006 0.000 0.301 151 H C 2.051 177.137 175.328 -0.403 0.000 1.082 151 H CA 2.358 58.130 56.048 -0.461 0.000 1.342 151 H CB -0.380 29.127 29.762 -0.426 0.000 1.389 151 H HN -0.185 nan 8.280 nan 0.000 0.511 152 T N -0.303 114.029 114.554 -0.370 0.000 2.777 152 T HA -0.123 4.224 4.350 -0.005 0.000 0.266 152 T C 2.284 176.724 174.700 -0.432 0.000 1.040 152 T CA 1.294 63.157 62.100 -0.395 0.000 1.141 152 T CB -0.534 68.168 68.868 -0.276 0.000 0.868 152 T HN 0.125 nan 8.240 nan 0.000 0.444 153 V N 1.745 121.388 119.914 -0.453 0.000 2.287 153 V HA -0.230 3.887 4.120 -0.005 0.000 0.248 153 V C 2.879 178.698 176.094 -0.457 0.000 1.053 153 V CA 1.916 63.991 62.300 -0.375 0.000 1.027 153 V CB -1.184 30.485 31.823 -0.256 0.000 0.646 153 V HN 0.550 nan 8.190 nan 0.000 0.447 154 A N -0.508 121.894 122.820 -0.697 0.000 1.902 154 A HA -0.267 4.050 4.320 -0.005 0.000 0.217 154 A C 2.340 179.425 177.584 -0.832 0.000 1.181 154 A CA 2.192 53.435 52.037 -1.324 0.000 0.623 154 A CB -0.498 17.671 19.000 -1.384 0.000 0.818 154 A HN 0.539 nan 8.150 nan 0.000 0.443 155 K N -0.169 119.825 120.400 -0.677 0.000 2.057 155 K HA -0.174 4.143 4.320 -0.005 0.000 0.207 155 K C 1.871 178.294 176.600 -0.294 0.000 1.049 155 K CA 1.686 57.686 56.287 -0.478 0.000 0.931 155 K CB -0.170 32.001 32.500 -0.548 0.000 0.714 155 K HN 0.627 nan 8.250 nan 0.000 0.440 156 E N -0.456 119.575 120.200 -0.281 0.000 2.152 156 E HA -0.109 4.238 4.350 -0.005 0.000 0.192 156 E C 1.894 178.421 176.600 -0.121 0.000 0.983 156 E CA 1.402 57.697 56.400 -0.176 0.000 0.818 156 E CB 0.043 29.643 29.700 -0.167 0.000 0.758 156 E HN 0.339 nan 8.360 nan 0.000 0.467 157 T N 0.759 115.234 114.554 -0.133 0.000 2.684 157 T HA -0.189 4.157 4.350 -0.005 0.000 0.267 157 T C 2.141 176.859 174.700 0.029 0.000 1.036 157 T CA 1.230 63.322 62.100 -0.012 0.000 1.148 157 T CB -0.429 68.508 68.868 0.115 0.000 0.863 157 T HN 0.302 nan 8.240 nan 0.000 0.436 158 c N 1.386 119.998 118.600 0.019 0.000 2.429 158 c HA -0.032 4.535 4.570 -0.005 0.000 0.277 158 c C 3.223 177.318 174.090 0.008 0.000 1.262 158 c CA 0.671 57.029 56.329 0.048 0.000 1.733 158 c CB -1.271 41.271 42.510 0.054 0.000 2.010 158 c HN 0.531 nan 8.230 nan 0.000 0.483 159 S N 0.443 116.126 115.700 -0.030 0.000 2.370 159 S HA -0.242 4.225 4.470 -0.005 0.000 0.226 159 S C 1.826 176.415 174.600 -0.019 0.000 1.033 159 S CA 1.700 59.883 58.200 -0.029 0.000 1.011 159 S CB -0.525 62.644 63.200 -0.051 0.000 0.852 159 S HN 0.792 nan 8.310 nan 0.000 0.457 160 E N 1.397 121.584 120.200 -0.021 0.000 2.097 160 E HA -0.217 4.130 4.350 -0.005 0.000 0.196 160 E C 1.159 177.757 176.600 -0.004 0.000 1.000 160 E CA 1.150 57.541 56.400 -0.014 0.000 0.804 160 E CB -0.051 29.641 29.700 -0.014 0.000 0.740 160 E HN 0.436 nan 8.360 nan 0.000 0.454 161 K N 0.190 120.593 120.400 0.006 0.000 2.458 161 K HA 0.115 4.432 4.320 -0.005 0.000 0.194 161 K C 0.049 176.655 176.600 0.008 0.000 1.024 161 K CA 0.441 56.733 56.287 0.009 0.000 1.108 161 K CB 0.445 32.957 32.500 0.019 0.000 0.846 161 K HN -0.043 nan 8.250 nan 0.000 0.518 162 S N 1.260 116.963 115.700 0.005 0.000 3.631 162 S HA -0.153 4.313 4.470 -0.005 0.000 0.366 162 S C 0.173 174.780 174.600 0.012 0.000 0.993 162 S CA 1.119 59.322 58.200 0.005 0.000 1.167 162 S CB -1.747 61.455 63.200 0.003 0.000 0.909 162 S HN 0.711 nan 8.310 nan 0.000 0.478 163 T N -1.615 112.951 114.554 0.020 0.000 2.858 163 T HA 0.634 4.981 4.350 -0.005 0.000 0.285 163 T C -0.445 174.279 174.700 0.041 0.000 1.052 163 T CA -1.046 61.073 62.100 0.031 0.000 1.009 163 T CB 1.255 70.147 68.868 0.039 0.000 1.241 163 T HN 0.265 nan 8.240 nan 0.000 0.542 164 N N -0.200 118.538 118.700 0.062 0.000 2.466 164 N HA 0.507 5.244 4.740 -0.005 0.000 0.294 164 N C -1.176 174.407 175.510 0.122 0.000 1.129 164 N CA -0.887 52.212 53.050 0.080 0.000 0.931 164 N CB 1.291 39.837 38.487 0.099 0.000 1.193 164 N HN 0.466 nan 8.380 nan 0.000 0.500 165 L N 2.508 123.794 121.223 0.105 0.000 2.385 165 L HA 0.066 4.403 4.340 -0.005 0.000 0.281 165 L C 1.049 178.058 176.870 0.230 0.000 1.106 165 L CA 0.544 55.475 54.840 0.151 0.000 0.856 165 L CB -0.314 41.769 42.059 0.039 0.000 1.186 165 L HN 0.681 nan 8.230 nan 0.000 0.453 166 H N 3.217 122.387 119.070 0.167 0.000 2.361 166 H HA 0.211 4.767 4.556 0.000 0.000 0.308 166 H C -0.454 174.973 175.328 0.164 0.000 1.053 166 H CA 0.556 56.689 56.048 0.143 0.000 1.377 166 H CB 0.956 30.788 29.762 0.117 0.000 1.434 166 H HN 0.605 nan 8.280 nan 0.000 0.548 167 D N -0.860 119.700 120.400 0.267 0.000 2.645 167 D HA 0.216 4.853 4.640 -0.005 0.000 0.228 167 D C -1.271 175.229 176.300 0.332 0.000 1.148 167 D CA -0.392 53.713 54.000 0.174 0.000 0.860 167 D CB 2.648 43.537 40.800 0.148 0.000 1.548 167 D HN 0.273 nan 8.370 nan 0.000 0.460 168 Y N -2.004 118.384 120.300 0.147 0.000 2.609 168 Y HA 0.712 5.258 4.550 -0.006 0.000 0.336 168 Y C -0.873 175.076 175.900 0.081 0.000 1.129 168 Y CA -1.094 57.101 58.100 0.158 0.000 1.040 168 Y CB 1.714 40.249 38.460 0.125 0.000 1.310 168 Y HN 0.423 nan 8.280 nan 0.000 0.460 169 G N 2.919 111.814 108.800 0.159 0.000 2.746 169 G HA2 0.562 4.519 3.960 -0.005 0.000 0.297 169 G HA3 0.562 4.519 3.960 -0.005 0.000 0.297 169 G C -1.550 173.323 174.900 -0.044 0.000 1.426 169 G CA -1.345 43.759 45.100 0.007 0.000 0.989 169 G HN 0.488 nan 8.290 nan 0.000 0.520 170 M N 1.196 120.645 119.600 -0.252 0.000 2.288 170 M HA 0.497 4.973 4.480 -0.005 0.000 0.334 170 M C -0.152 175.970 176.300 -0.297 0.000 1.150 170 M CA -0.559 54.410 55.300 -0.551 0.000 1.118 170 M CB 0.901 32.520 32.600 -1.636 0.000 1.501 170 M HN 0.261 nan 8.290 nan 0.000 0.462 171 L N 1.957 123.061 121.223 -0.199 0.000 2.342 171 L HA 0.516 4.853 4.340 -0.005 0.000 0.271 171 L C 0.047 176.998 176.870 0.136 0.000 1.008 171 L CA -1.101 53.725 54.840 -0.023 0.000 0.818 171 L CB 1.401 43.402 42.059 -0.097 0.000 1.296 171 L HN 0.590 nan 8.230 nan 0.000 0.427 172 L N 2.352 123.653 121.223 0.130 0.000 3.826 172 L HA -0.158 4.179 4.340 -0.005 0.000 0.566 172 L C -2.121 174.835 176.870 0.144 0.000 1.217 172 L CA -0.602 54.305 54.840 0.110 0.000 0.823 172 L CB -1.418 40.674 42.059 0.056 0.000 1.381 172 L HN 0.434 nan 8.230 nan 0.000 0.825 173 P HA -0.003 nan 4.420 nan 0.000 0.266 173 P C 0.559 177.794 177.300 -0.107 0.000 1.195 173 P CA 0.049 63.080 63.100 -0.115 0.000 0.768 173 P CB 0.961 32.585 31.700 -0.127 0.000 0.838 174 c N 0.957 119.455 118.600 -0.171 0.000 3.512 174 c HA 0.759 5.326 4.570 -0.005 0.000 0.276 174 c C 0.750 174.784 174.090 -0.095 0.000 1.592 174 c CA 0.054 56.336 56.329 -0.078 0.000 1.803 174 c CB -0.151 42.349 42.510 -0.016 0.000 2.996 174 c HN 0.713 nan 8.230 nan 0.000 0.590 175 G N 0.737 109.440 108.800 -0.162 0.000 2.335 175 G HA2 0.402 4.359 3.960 -0.005 0.000 0.291 175 G HA3 0.402 4.359 3.960 -0.005 0.000 0.291 175 G C -1.513 173.295 174.900 -0.153 0.000 1.261 175 G CA -0.884 44.145 45.100 -0.119 0.000 0.871 175 G HN 0.229 nan 8.290 nan 0.000 0.491 176 I N 1.503 122.019 120.570 -0.090 0.000 2.471 176 I HA 0.159 4.326 4.170 -0.005 0.000 0.294 176 I C 0.567 176.643 176.117 -0.069 0.000 1.123 176 I CA 0.713 61.974 61.300 -0.065 0.000 1.336 176 I CB 0.351 38.335 38.000 -0.026 0.000 1.430 176 I HN 0.651 nan 8.210 nan 0.000 0.533 177 D N 4.222 124.562 120.400 -0.101 0.000 2.751 177 D HA -0.172 4.465 4.640 -0.005 0.000 0.233 177 D C -0.530 175.730 176.300 -0.067 0.000 1.149 177 D CA 1.125 55.133 54.000 0.013 0.000 0.682 177 D CB -0.197 40.694 40.800 0.152 0.000 1.068 177 D HN 0.303 nan 8.370 nan 0.000 0.429 178 K N 0.481 120.594 120.400 -0.478 0.000 2.378 178 K HA 0.621 4.938 4.320 -0.005 0.000 0.252 178 K C -0.329 175.883 176.600 -0.648 0.000 0.931 178 K CA -0.468 55.651 56.287 -0.280 0.000 0.794 178 K CB 1.326 33.765 32.500 -0.102 0.000 1.181 178 K HN 0.006 nan 8.250 nan 0.000 0.425 179 F N -0.035 120.081 119.950 0.277 0.000 2.629 179 F HA 0.467 4.992 4.527 -0.003 0.000 0.316 179 F C 1.355 177.305 175.800 0.250 0.000 1.081 179 F CA -0.957 57.153 58.000 0.184 0.000 0.954 179 F CB 1.737 40.769 39.000 0.054 0.000 1.337 179 F HN 0.304 nan 8.300 nan 0.000 0.474 180 R N 0.254 120.893 120.500 0.231 0.000 2.393 180 R HA 0.485 4.822 4.340 -0.005 0.000 0.244 180 R C 0.060 176.264 176.300 -0.160 0.000 0.920 180 R CA -0.042 56.158 56.100 0.168 0.000 1.076 180 R CB 0.500 30.865 30.300 0.109 0.000 1.119 180 R HN 0.850 nan 8.270 nan 0.000 0.524 181 G N -0.920 107.443 108.800 -0.729 0.000 2.342 181 G HA2 0.357 4.314 3.960 -0.005 0.000 0.297 181 G HA3 0.357 4.314 3.960 -0.005 0.000 0.297 181 G C -2.054 172.147 174.900 -1.166 0.000 1.313 181 G CA -0.421 43.930 45.100 -1.249 0.000 0.830 181 G HN -0.041 nan 8.290 nan 0.000 0.506 182 V N -0.286 119.214 119.914 -0.691 0.000 3.048 182 V HA 0.819 4.936 4.120 -0.005 0.000 0.303 182 V C -1.555 174.566 176.094 0.045 0.000 1.214 182 V CA -0.532 61.614 62.300 -0.257 0.000 0.984 182 V CB 1.932 33.701 31.823 -0.089 0.000 1.054 182 V HN 1.146 nan 8.190 nan 0.000 0.430 183 E N 5.374 125.655 120.200 0.135 0.000 2.272 183 E HA 0.643 4.990 4.350 -0.005 0.000 0.269 183 E C -2.003 174.742 176.600 0.242 0.000 0.877 183 E CA -0.360 56.098 56.400 0.097 0.000 0.755 183 E CB 2.337 32.119 29.700 0.136 0.000 1.192 183 E HN 0.770 nan 8.360 nan 0.000 0.422 184 F N -0.083 119.752 119.950 -0.192 0.000 2.741 184 F HA 0.659 5.183 4.527 -0.004 0.000 0.313 184 F C -1.916 173.852 175.800 -0.054 0.000 1.153 184 F CA -1.090 56.899 58.000 -0.018 0.000 0.931 184 F CB 0.925 39.950 39.000 0.042 0.000 1.335 184 F HN 0.070 nan 8.300 nan 0.000 0.460 185 V N 1.147 121.220 119.914 0.264 0.000 2.531 185 V HA 0.490 4.607 4.120 -0.005 0.000 0.301 185 V C -0.758 175.496 176.094 0.267 0.000 1.034 185 V CA -0.734 61.681 62.300 0.192 0.000 0.865 185 V CB 1.458 33.441 31.823 0.267 0.000 0.995 185 V HN 1.070 nan 8.190 nan 0.000 0.424 186 c N 4.067 122.769 118.600 0.170 0.000 2.341 186 c HA 0.728 5.295 4.570 -0.005 0.000 0.338 186 c C 0.437 174.574 174.090 0.078 0.000 1.257 186 c CA -0.595 55.832 56.329 0.164 0.000 1.883 186 c CB 0.303 42.898 42.510 0.142 0.000 2.334 186 c HN 0.943 nan 8.230 nan 0.000 0.524 187 c N 3.299 121.938 118.600 0.065 0.000 2.614 187 c HA 0.606 5.173 4.570 -0.005 0.000 0.320 187 c C -2.421 171.675 174.090 0.011 0.000 1.200 187 c CA -0.950 55.369 56.329 -0.017 0.000 1.700 187 c CB 1.617 44.042 42.510 -0.142 0.000 2.275 187 c HN 0.650 nan 8.230 nan 0.000 0.492 188 P HA 0.167 nan 4.420 nan 0.000 0.269 188 P C -0.409 176.901 177.300 0.018 0.000 1.217 188 P CA 0.125 63.229 63.100 0.007 0.000 0.783 188 P CB 0.330 32.029 31.700 -0.003 0.000 0.898 189 L N 0.000 121.236 121.223 0.021 0.000 0.000 189 L HA 0.000 4.337 4.340 -0.005 0.000 0.000 189 L CA 0.000 54.856 54.840 0.027 0.000 0.000 189 L CB 0.000 42.072 42.059 0.021 0.000 0.000 189 L HN 0.000 nan 8.230 nan 0.000 0.000