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_G 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 -0.009 0.000 1.382 131 E CA 0.000 56.397 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 0.395 123.208 122.820 -0.010 0.000 2.593 132 A HA 0.713 5.029 4.320 -0.006 0.000 0.290 132 A C -0.953 176.618 177.584 -0.022 0.000 1.126 132 A CA -0.653 51.374 52.037 -0.018 0.000 0.695 132 A CB 0.924 19.916 19.000 -0.013 0.000 1.290 132 A HN 0.614 nan 8.150 nan 0.000 0.414 133 c N 0.566 119.143 118.600 -0.039 0.000 2.657 133 c HA 0.653 5.220 4.570 -0.006 0.000 0.404 133 c C 0.491 174.580 174.090 -0.001 0.000 1.291 133 c CA 0.069 56.375 56.329 -0.038 0.000 2.218 133 c CB 0.168 42.623 42.510 -0.091 0.000 2.687 133 c HN 0.813 nan 8.230 nan 0.000 0.634 134 K N 1.104 121.512 120.400 0.014 0.000 2.397 134 K HA 0.522 4.839 4.320 -0.006 0.000 0.253 134 K C -1.095 175.519 176.600 0.024 0.000 0.932 134 K CA -0.406 55.893 56.287 0.020 0.000 0.795 134 K CB 0.654 33.147 32.500 -0.011 0.000 1.159 134 K HN 0.517 nan 8.250 nan 0.000 0.424 135 F N 5.729 125.628 119.950 -0.086 0.000 2.438 135 F HA 0.488 5.011 4.527 -0.007 0.000 0.356 135 F C -1.030 174.636 175.800 -0.224 0.000 1.099 135 F CA -0.132 57.788 58.000 -0.132 0.000 1.185 135 F CB 0.395 39.351 39.000 -0.074 0.000 1.115 135 F HN 0.382 nan 8.300 nan 0.000 0.526 136 L N 5.091 125.514 121.223 -1.334 0.000 2.327 136 L HA 0.619 4.955 4.340 -0.006 0.000 0.258 136 L C -1.332 174.562 176.870 -1.628 0.000 1.024 136 L CA -1.134 52.921 54.840 -1.309 0.000 0.825 136 L CB 2.565 43.916 42.059 -1.180 0.000 1.386 136 L HN 0.799 nan 8.230 nan 0.000 0.417 137 H N -0.697 117.836 119.070 -0.894 0.000 3.068 137 H HA 0.604 5.156 4.556 -0.006 0.000 0.342 137 H C -1.554 173.727 175.328 -0.079 0.000 1.284 137 H CA -0.900 54.883 56.048 -0.442 0.000 1.181 137 H CB 1.520 31.090 29.762 -0.320 0.000 1.898 137 H HN 0.489 nan 8.280 nan 0.000 0.540 138 Q N 1.655 121.556 119.800 0.169 0.000 2.280 138 Q HA 0.321 4.658 4.340 -0.006 0.000 0.259 138 Q C -1.646 174.404 176.000 0.084 0.000 0.964 138 Q CA -0.773 55.136 55.803 0.178 0.000 0.844 138 Q CB 1.940 30.850 28.738 0.288 0.000 1.334 138 Q HN 0.838 nan 8.270 nan 0.000 0.423 139 E N 3.766 124.041 120.200 0.124 0.000 2.369 139 E HA 0.611 4.958 4.350 -0.006 0.000 0.270 139 E C -1.172 175.542 176.600 0.190 0.000 0.909 139 E CA -1.027 55.391 56.400 0.030 0.000 0.775 139 E CB 2.152 31.851 29.700 -0.001 0.000 1.270 139 E HN 0.643 nan 8.360 nan 0.000 0.445 140 R N 1.610 122.251 120.500 0.235 0.000 2.631 140 R HA 0.286 4.622 4.340 -0.006 0.000 0.289 140 R C 0.724 177.134 176.300 0.183 0.000 1.303 140 R CA -0.605 55.637 56.100 0.236 0.000 0.989 140 R CB 1.117 31.607 30.300 0.318 0.000 1.208 140 R HN 0.433 nan 8.270 nan 0.000 0.461 141 M N 1.394 121.066 119.600 0.120 0.000 2.446 141 M HA -0.109 4.367 4.480 -0.006 0.000 0.263 141 M C 1.030 177.383 176.300 0.089 0.000 1.066 141 M CA 1.568 56.922 55.300 0.091 0.000 1.087 141 M CB -0.479 32.160 32.600 0.064 0.000 1.406 141 M HN 0.547 nan 8.290 nan 0.000 0.459 142 D N -0.424 120.033 120.400 0.094 0.000 2.398 142 D HA 0.094 4.730 4.640 -0.006 0.000 0.210 142 D C 0.346 176.694 176.300 0.080 0.000 1.094 142 D CA 0.040 54.084 54.000 0.074 0.000 0.839 142 D CB 0.174 41.008 40.800 0.057 0.000 0.963 142 D HN 0.201 nan 8.370 nan 0.000 0.506 143 V N -0.275 119.711 119.914 0.120 0.000 2.604 143 V HA 0.501 4.617 4.120 -0.006 0.000 0.305 143 V C -1.150 175.049 176.094 0.174 0.000 1.043 143 V CA -1.057 61.312 62.300 0.116 0.000 0.888 143 V CB 1.738 33.618 31.823 0.096 0.000 0.995 143 V HN 0.246 nan 8.190 nan 0.000 0.429 144 c N 6.885 125.558 118.600 0.122 0.000 2.239 144 c HA 0.696 5.263 4.570 -0.006 0.000 0.323 144 c C -0.117 174.053 174.090 0.132 0.000 1.205 144 c CA -0.304 56.117 56.329 0.153 0.000 1.584 144 c CB -0.412 42.144 42.510 0.077 0.000 2.201 144 c HN 1.025 nan 8.230 nan 0.000 0.475 145 E N 2.051 122.409 120.200 0.263 0.000 2.264 145 E HA 0.435 4.782 4.350 -0.006 0.000 0.260 145 E C 0.164 176.914 176.600 0.250 0.000 0.961 145 E CA 0.021 56.466 56.400 0.075 0.000 0.834 145 E CB 2.098 31.604 29.700 -0.324 0.000 1.230 145 E HN 0.787 nan 8.360 nan 0.000 0.412 146 T N -1.526 113.110 114.554 0.136 0.000 2.860 146 T HA 0.029 4.376 4.350 -0.006 0.000 0.299 146 T C 1.297 176.275 174.700 0.464 0.000 1.045 146 T CA -0.299 61.965 62.100 0.272 0.000 1.071 146 T CB 0.763 69.731 68.868 0.165 0.000 0.985 146 T HN 0.481 nan 8.240 nan 0.000 0.537 147 H N 0.858 120.203 119.070 0.459 0.000 2.352 147 H HA -0.105 4.448 4.556 -0.006 0.000 0.299 147 H C 1.854 177.333 175.328 0.250 0.000 1.097 147 H CA 2.088 58.380 56.048 0.406 0.000 1.311 147 H CB -0.091 29.880 29.762 0.348 0.000 1.377 147 H HN 0.556 nan 8.280 nan 0.000 0.504 148 L N 0.809 122.242 121.223 0.351 0.000 2.012 148 L HA -0.176 4.161 4.340 -0.006 0.000 0.210 148 L C 2.640 179.558 176.870 0.080 0.000 1.073 148 L CA 2.494 57.464 54.840 0.217 0.000 0.748 148 L CB -1.217 40.935 42.059 0.155 0.000 0.891 148 L HN 0.335 nan 8.230 nan 0.000 0.431 149 H N -1.679 117.358 119.070 -0.055 0.000 2.289 149 H HA -0.261 4.291 4.556 -0.007 0.000 0.296 149 H C 1.885 177.061 175.328 -0.255 0.000 1.091 149 H CA 2.609 58.520 56.048 -0.228 0.000 1.274 149 H CB -0.637 28.887 29.762 -0.398 0.000 1.364 149 H HN 0.499 nan 8.280 nan 0.000 0.490 150 W N -0.428 120.793 121.300 -0.133 0.000 2.402 150 W HA -0.096 4.555 4.660 -0.015 0.000 0.286 150 W C 2.753 179.063 176.519 -0.349 0.000 1.221 150 W CA 1.118 58.309 57.345 -0.257 0.000 1.257 150 W CB -0.316 29.049 29.460 -0.159 0.000 1.120 150 W HN 0.415 nan 8.180 nan 0.000 0.551 151 H N -0.654 118.249 119.070 -0.278 0.000 2.389 151 H HA -0.139 4.413 4.556 -0.006 0.000 0.299 151 H C 1.919 177.005 175.328 -0.402 0.000 1.081 151 H CA 1.620 57.385 56.048 -0.472 0.000 1.345 151 H CB 0.191 29.695 29.762 -0.429 0.000 1.393 151 H HN -0.081 nan 8.280 nan 0.000 0.520 152 T N 0.151 114.542 114.554 -0.272 0.000 2.777 152 T HA -0.121 4.226 4.350 -0.006 0.000 0.266 152 T C 2.185 176.686 174.700 -0.332 0.000 1.040 152 T CA 1.083 62.988 62.100 -0.326 0.000 1.141 152 T CB -0.306 68.405 68.868 -0.261 0.000 0.868 152 T HN 0.117 nan 8.240 nan 0.000 0.444 153 V N 1.816 121.509 119.914 -0.368 0.000 2.287 153 V HA -0.224 3.892 4.120 -0.006 0.000 0.248 153 V C 2.890 178.746 176.094 -0.398 0.000 1.053 153 V CA 1.890 63.995 62.300 -0.325 0.000 1.027 153 V CB -1.229 30.444 31.823 -0.251 0.000 0.646 153 V HN 0.541 nan 8.190 nan 0.000 0.447 154 A N -0.423 122.039 122.820 -0.596 0.000 1.877 154 A HA -0.276 4.041 4.320 -0.006 0.000 0.216 154 A C 2.351 179.572 177.584 -0.605 0.000 1.186 154 A CA 2.251 53.603 52.037 -1.143 0.000 0.620 154 A CB -0.511 17.822 19.000 -1.111 0.000 0.822 154 A HN 0.536 nan 8.150 nan 0.000 0.443 155 K N -0.216 119.944 120.400 -0.399 0.000 2.057 155 K HA -0.177 4.139 4.320 -0.006 0.000 0.207 155 K C 1.890 178.377 176.600 -0.189 0.000 1.049 155 K CA 1.713 57.838 56.287 -0.270 0.000 0.931 155 K CB -0.172 32.119 32.500 -0.348 0.000 0.714 155 K HN 0.634 nan 8.250 nan 0.000 0.440 156 E N -0.496 119.585 120.200 -0.199 0.000 2.152 156 E HA -0.104 4.242 4.350 -0.006 0.000 0.192 156 E C 1.893 178.443 176.600 -0.083 0.000 0.983 156 E CA 1.365 57.687 56.400 -0.130 0.000 0.818 156 E CB 0.055 29.675 29.700 -0.133 0.000 0.758 156 E HN 0.335 nan 8.360 nan 0.000 0.467 157 T N 0.765 115.264 114.554 -0.091 0.000 2.708 157 T HA -0.187 4.160 4.350 -0.006 0.000 0.266 157 T C 2.145 176.875 174.700 0.050 0.000 1.037 157 T CA 1.219 63.326 62.100 0.011 0.000 1.146 157 T CB -0.433 68.507 68.868 0.120 0.000 0.865 157 T HN 0.302 nan 8.240 nan 0.000 0.435 158 c N 1.257 119.888 118.600 0.052 0.000 2.429 158 c HA -0.028 4.539 4.570 -0.006 0.000 0.277 158 c C 3.243 177.349 174.090 0.028 0.000 1.262 158 c CA 0.615 56.987 56.329 0.072 0.000 1.733 158 c CB -1.277 41.286 42.510 0.089 0.000 2.010 158 c HN 0.515 nan 8.230 nan 0.000 0.483 159 S N 0.497 116.194 115.700 -0.004 0.000 2.370 159 S HA -0.207 4.260 4.470 -0.006 0.000 0.226 159 S C 1.702 176.298 174.600 -0.007 0.000 1.033 159 S CA 1.502 59.695 58.200 -0.012 0.000 1.011 159 S CB -0.386 62.793 63.200 -0.034 0.000 0.852 159 S HN 0.680 nan 8.310 nan 0.000 0.457 160 E N 0.716 120.911 120.200 -0.009 0.000 2.160 160 E HA -0.131 4.216 4.350 -0.006 0.000 0.195 160 E C 1.501 178.102 176.600 0.003 0.000 0.991 160 E CA 0.932 57.329 56.400 -0.005 0.000 0.810 160 E CB -0.014 29.682 29.700 -0.007 0.000 0.742 160 E HN 0.428 nan 8.360 nan 0.000 0.466 161 K N 0.015 120.423 120.400 0.012 0.000 2.417 161 K HA 0.154 4.470 4.320 -0.006 0.000 0.196 161 K C 0.010 176.618 176.600 0.013 0.000 1.023 161 K CA 0.087 56.382 56.287 0.014 0.000 1.122 161 K CB 0.687 33.199 32.500 0.021 0.000 0.850 161 K HN -0.128 nan 8.250 nan 0.000 0.521 162 S N 1.161 116.867 115.700 0.011 0.000 3.783 162 S HA -0.134 4.333 4.470 -0.006 0.000 0.360 162 S C 0.047 174.658 174.600 0.019 0.000 1.006 162 S CA 1.055 59.261 58.200 0.011 0.000 1.115 162 S CB -1.730 61.474 63.200 0.008 0.000 0.893 162 S HN 0.691 nan 8.310 nan 0.000 0.475 163 T N -1.213 113.358 114.554 0.028 0.000 2.858 163 T HA 0.683 5.030 4.350 -0.006 0.000 0.285 163 T C -0.607 174.125 174.700 0.053 0.000 1.052 163 T CA -1.061 61.063 62.100 0.041 0.000 1.009 163 T CB 1.154 70.051 68.868 0.048 0.000 1.241 163 T HN 0.101 nan 8.240 nan 0.000 0.542 164 N N 0.409 119.154 118.700 0.075 0.000 2.492 164 N HA 0.425 5.161 4.740 -0.006 0.000 0.289 164 N C -1.063 174.533 175.510 0.142 0.000 1.133 164 N CA -0.698 52.410 53.050 0.096 0.000 0.961 164 N CB 1.541 40.095 38.487 0.112 0.000 1.186 164 N HN 0.584 nan 8.380 nan 0.000 0.493 165 L N 2.525 123.831 121.223 0.137 0.000 2.385 165 L HA 0.089 4.426 4.340 -0.006 0.000 0.281 165 L C 1.383 178.403 176.870 0.249 0.000 1.106 165 L CA 0.523 55.479 54.840 0.193 0.000 0.856 165 L CB -0.310 41.828 42.059 0.131 0.000 1.186 165 L HN 0.590 nan 8.230 nan 0.000 0.453 166 H N 3.226 122.401 119.070 0.175 0.000 2.361 166 H HA 0.221 4.774 4.556 -0.005 0.000 0.308 166 H C -0.451 174.967 175.328 0.150 0.000 1.053 166 H CA 0.528 56.660 56.048 0.140 0.000 1.377 166 H CB 0.978 30.808 29.762 0.113 0.000 1.434 166 H HN 0.594 nan 8.280 nan 0.000 0.548 167 D N -0.783 119.781 120.400 0.273 0.000 2.645 167 D HA 0.218 4.854 4.640 -0.006 0.000 0.228 167 D C -1.278 175.201 176.300 0.298 0.000 1.148 167 D CA -0.392 53.705 54.000 0.162 0.000 0.860 167 D CB 2.716 43.605 40.800 0.150 0.000 1.548 167 D HN 0.269 nan 8.370 nan 0.000 0.460 168 Y N -1.982 118.373 120.300 0.091 0.000 2.581 168 Y HA 0.701 5.245 4.550 -0.010 0.000 0.337 168 Y C -0.848 175.055 175.900 0.005 0.000 1.108 168 Y CA -1.093 57.058 58.100 0.085 0.000 1.033 168 Y CB 1.729 40.186 38.460 -0.004 0.000 1.318 168 Y HN 0.405 nan 8.280 nan 0.000 0.459 169 G N 2.226 111.105 108.800 0.130 0.000 2.719 169 G HA2 0.564 4.521 3.960 -0.006 0.000 0.298 169 G HA3 0.564 4.521 3.960 -0.006 0.000 0.298 169 G C -1.863 172.996 174.900 -0.068 0.000 1.411 169 G CA -1.212 43.881 45.100 -0.013 0.000 0.991 169 G HN 0.514 nan 8.290 nan 0.000 0.509 170 M N 0.688 120.129 119.600 -0.265 0.000 2.288 170 M HA 0.557 5.033 4.480 -0.006 0.000 0.334 170 M C -0.037 176.095 176.300 -0.280 0.000 1.150 170 M CA -0.335 54.643 55.300 -0.537 0.000 1.118 170 M CB 1.312 33.042 32.600 -1.450 0.000 1.501 170 M HN 0.303 nan 8.290 nan 0.000 0.462 171 L N 2.754 123.852 121.223 -0.209 0.000 2.334 171 L HA 0.542 4.879 4.340 -0.006 0.000 0.276 171 L C -0.419 176.519 176.870 0.113 0.000 1.014 171 L CA -1.038 53.778 54.840 -0.040 0.000 0.815 171 L CB 1.200 43.185 42.059 -0.123 0.000 1.268 171 L HN 0.550 nan 8.230 nan 0.000 0.428 172 L N 1.999 123.292 121.223 0.116 0.000 3.755 172 L HA -0.174 4.162 4.340 -0.006 0.000 0.587 172 L C -2.296 174.647 176.870 0.121 0.000 1.235 172 L CA -0.673 54.223 54.840 0.094 0.000 0.876 172 L CB -1.472 40.614 42.059 0.046 0.000 1.431 172 L HN 0.425 nan 8.230 nan 0.000 0.840 173 P HA -0.006 nan 4.420 nan 0.000 0.265 173 P C 0.596 177.834 177.300 -0.104 0.000 1.193 173 P CA 0.132 63.168 63.100 -0.107 0.000 0.765 173 P CB 0.447 32.096 31.700 -0.086 0.000 0.823 174 c N 1.616 120.115 118.600 -0.168 0.000 3.386 174 c HA 0.776 5.342 4.570 -0.006 0.000 0.279 174 c C 0.681 174.713 174.090 -0.098 0.000 1.508 174 c CA -0.027 56.254 56.329 -0.079 0.000 1.801 174 c CB -0.444 42.058 42.510 -0.013 0.000 2.798 174 c HN 0.663 nan 8.230 nan 0.000 0.605 175 G N 0.604 109.302 108.800 -0.170 0.000 2.320 175 G HA2 0.400 4.357 3.960 -0.006 0.000 0.296 175 G HA3 0.400 4.357 3.960 -0.006 0.000 0.296 175 G C -1.308 173.495 174.900 -0.162 0.000 1.306 175 G CA -0.967 44.057 45.100 -0.126 0.000 0.836 175 G HN 0.253 nan 8.290 nan 0.000 0.517 176 I N 1.385 121.901 120.570 -0.089 0.000 2.818 176 I HA 0.087 4.254 4.170 -0.006 0.000 0.285 176 I C 0.776 176.856 176.117 -0.062 0.000 1.160 176 I CA 1.010 62.273 61.300 -0.062 0.000 1.370 176 I CB 0.005 37.992 38.000 -0.022 0.000 1.440 176 I HN 0.684 nan 8.210 nan 0.000 0.555 177 D N 3.822 124.164 120.400 -0.097 0.000 2.870 177 D HA -0.197 4.439 4.640 -0.006 0.000 0.228 177 D C -0.296 175.979 176.300 -0.042 0.000 1.147 177 D CA 1.238 55.259 54.000 0.034 0.000 0.757 177 D CB -0.403 40.495 40.800 0.164 0.000 1.091 177 D HN 0.549 nan 8.370 nan 0.000 0.429 178 K N -0.282 119.825 120.400 -0.488 0.000 2.318 178 K HA 0.714 5.031 4.320 -0.006 0.000 0.249 178 K C -0.574 175.625 176.600 -0.669 0.000 0.942 178 K CA -0.693 55.428 56.287 -0.277 0.000 0.808 178 K CB 1.367 33.822 32.500 -0.073 0.000 1.189 178 K HN -0.057 nan 8.250 nan 0.000 0.428 179 F N -0.195 119.929 119.950 0.290 0.000 2.643 179 F HA 0.438 4.975 4.527 0.016 0.000 0.314 179 F C 0.913 176.897 175.800 0.306 0.000 1.096 179 F CA -0.974 57.148 58.000 0.203 0.000 0.953 179 F CB 1.701 40.733 39.000 0.053 0.000 1.345 179 F HN 0.295 nan 8.300 nan 0.000 0.468 180 R N 0.372 121.027 120.500 0.257 0.000 2.393 180 R HA 0.498 4.834 4.340 -0.006 0.000 0.244 180 R C 0.094 176.309 176.300 -0.141 0.000 0.920 180 R CA -0.009 56.220 56.100 0.215 0.000 1.076 180 R CB 0.594 30.974 30.300 0.134 0.000 1.119 180 R HN 0.846 nan 8.270 nan 0.000 0.524 181 G N -0.656 107.651 108.800 -0.821 0.000 2.342 181 G HA2 0.347 4.303 3.960 -0.006 0.000 0.297 181 G HA3 0.347 4.303 3.960 -0.006 0.000 0.297 181 G C -2.030 172.080 174.900 -1.316 0.000 1.313 181 G CA -0.421 43.828 45.100 -1.419 0.000 0.830 181 G HN -0.049 nan 8.290 nan 0.000 0.506 182 V N -0.034 119.434 119.914 -0.743 0.000 2.932 182 V HA 0.779 4.895 4.120 -0.006 0.000 0.307 182 V C -1.758 174.375 176.094 0.064 0.000 1.147 182 V CA -0.605 61.525 62.300 -0.283 0.000 0.951 182 V CB 2.180 33.936 31.823 -0.111 0.000 1.031 182 V HN 1.336 nan 8.190 nan 0.000 0.426 183 E N 5.565 125.858 120.200 0.155 0.000 2.248 183 E HA 0.844 5.191 4.350 -0.006 0.000 0.267 183 E C -1.073 175.711 176.600 0.305 0.000 0.877 183 E CA -0.517 55.981 56.400 0.163 0.000 0.759 183 E CB 2.037 31.874 29.700 0.229 0.000 1.182 183 E HN 0.744 nan 8.360 nan 0.000 0.418 184 F N -0.545 119.313 119.950 -0.153 0.000 2.741 184 F HA 0.782 5.305 4.527 -0.006 0.000 0.313 184 F C -1.684 174.095 175.800 -0.034 0.000 1.153 184 F CA -1.482 56.518 58.000 0.001 0.000 0.931 184 F CB 0.887 39.912 39.000 0.042 0.000 1.335 184 F HN 0.288 nan 8.300 nan 0.000 0.460 185 V N 1.098 121.172 119.914 0.267 0.000 2.531 185 V HA 0.492 4.609 4.120 -0.006 0.000 0.301 185 V C -0.762 175.485 176.094 0.254 0.000 1.034 185 V CA -0.723 61.690 62.300 0.189 0.000 0.865 185 V CB 1.528 33.502 31.823 0.252 0.000 0.995 185 V HN 1.071 nan 8.190 nan 0.000 0.424 186 c N 4.122 122.819 118.600 0.162 0.000 2.341 186 c HA 0.729 5.295 4.570 -0.006 0.000 0.338 186 c C 0.425 174.561 174.090 0.077 0.000 1.257 186 c CA -0.617 55.807 56.329 0.159 0.000 1.883 186 c CB 0.243 42.835 42.510 0.137 0.000 2.334 186 c HN 0.942 nan 8.230 nan 0.000 0.524 187 c N 3.242 121.883 118.600 0.069 0.000 2.667 187 c HA 0.602 5.168 4.570 -0.006 0.000 0.323 187 c C -2.504 171.598 174.090 0.020 0.000 1.214 187 c CA -1.010 55.312 56.329 -0.011 0.000 1.721 187 c CB 1.576 44.005 42.510 -0.135 0.000 2.275 187 c HN 0.638 nan 8.230 nan 0.000 0.491 188 P HA 0.141 nan 4.420 nan 0.000 0.267 188 P C -0.209 177.106 177.300 0.025 0.000 1.200 188 P CA 0.225 63.331 63.100 0.012 0.000 0.772 188 P CB 0.298 31.998 31.700 0.000 0.000 0.855 189 L N 0.000 121.239 121.223 0.027 0.000 0.000 189 L HA 0.000 4.337 4.340 -0.006 0.000 0.000 189 L CA 0.000 54.859 54.840 0.032 0.000 0.000 189 L CB 0.000 42.073 42.059 0.024 0.000 0.000 189 L HN 0.000 nan 8.230 nan 0.000 0.000