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 3hj5_1_A DATA FIRST_RESID 125 DATA SEQUENCE LGGYVLGSAM SRPIIHFGSD YEDRYYRENM HRYPNQVYYR PMDEYSNQNN DATA SEQUENCE FVHDCVNITI KQHTVTTTTK GENFTETDVK MMERVVEQMC ITQYERESQA DATA SEQUENCE Y 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 125 L HA 0.000 nan 4.340 nan 0.000 0.249 125 L C 0.000 176.930 176.870 0.100 0.000 1.165 125 L CA 0.000 54.834 54.840 -0.010 0.000 0.813 125 L CB 0.000 42.026 42.059 -0.054 0.000 0.961 126 G N -0.367 108.463 108.800 0.051 0.000 2.445 126 G HA2 -0.150 3.818 3.960 0.013 0.000 0.212 126 G HA3 -0.150 3.818 3.960 0.013 0.000 0.212 126 G C 0.540 175.419 174.900 -0.035 0.000 1.217 126 G CA -0.087 45.020 45.100 0.012 0.000 1.002 126 G HN 0.836 nan 8.290 nan 0.000 0.574 127 G N -0.586 108.112 108.800 -0.170 0.000 2.848 127 G HA2 0.351 4.319 3.960 0.013 0.000 0.208 127 G HA3 0.351 4.319 3.960 0.013 0.000 0.208 127 G C 0.480 175.239 174.900 -0.236 0.000 1.152 127 G CA 0.433 45.410 45.100 -0.206 0.000 0.789 127 G HN 0.592 nan 8.290 nan 0.000 0.531 128 Y N 0.817 121.053 120.300 -0.105 0.000 2.537 128 Y HA 0.286 4.845 4.550 0.014 0.000 0.339 128 Y C 0.678 176.529 175.900 -0.080 0.000 1.066 128 Y CA -0.557 57.467 58.100 -0.127 0.000 1.357 128 Y CB 0.779 39.185 38.460 -0.090 0.000 1.175 128 Y HN -0.173 nan 8.280 nan 0.000 0.525 129 V N 4.999 124.851 119.914 -0.104 0.000 2.904 129 V HA 0.128 4.256 4.120 0.013 0.000 0.305 129 V C -0.190 175.935 176.094 0.053 0.000 1.067 129 V CA -0.991 61.267 62.300 -0.069 0.000 1.044 129 V CB 1.613 33.318 31.823 -0.197 0.000 1.050 129 V HN 0.481 nan 8.190 nan 0.000 0.475 130 L N 3.241 124.516 121.223 0.086 0.000 2.261 130 L HA 0.641 4.989 4.340 0.013 0.000 0.289 130 L C 0.753 177.665 176.870 0.070 0.000 1.059 130 L CA 0.307 55.074 54.840 -0.122 0.000 0.816 130 L CB 0.288 42.142 42.059 -0.341 0.000 1.191 130 L HN 0.775 nan 8.230 nan 0.000 0.431 131 G N 3.406 112.338 108.800 0.220 0.000 2.474 131 G HA2 0.242 4.210 3.960 0.013 0.000 0.233 131 G HA3 0.242 4.210 3.960 0.013 0.000 0.233 131 G C 0.118 175.048 174.900 0.050 0.000 1.278 131 G CA 0.154 45.376 45.100 0.203 0.000 0.861 131 G HN 0.932 nan 8.290 nan 0.000 0.567 132 S N 1.010 116.737 115.700 0.046 0.000 2.585 132 S HA 0.512 4.990 4.470 0.013 0.000 0.273 132 S C 0.729 175.329 174.600 0.001 0.000 1.339 132 S CA -0.120 58.091 58.200 0.019 0.000 1.028 132 S CB 1.246 64.462 63.200 0.025 0.000 0.906 132 S HN 1.591 nan 8.310 nan 0.000 0.528 133 A N 3.620 126.440 122.820 -0.001 0.000 2.548 133 A HA 0.430 4.758 4.320 0.013 0.000 0.247 133 A C 0.415 178.001 177.584 0.003 0.000 1.067 133 A CA -0.156 51.881 52.037 -0.000 0.000 0.757 133 A CB -0.910 18.093 19.000 0.005 0.000 0.996 133 A HN 1.029 nan 8.150 nan 0.000 0.504 134 M N 1.930 121.533 119.600 0.005 0.000 2.761 134 M HA 0.666 5.153 4.480 0.013 0.000 0.305 134 M C 0.224 176.535 176.300 0.018 0.000 1.235 134 M CA -0.597 54.708 55.300 0.008 0.000 0.850 134 M CB 1.444 34.045 32.600 0.003 0.000 1.744 134 M HN 0.463 nan 8.290 nan 0.000 0.480 135 S N 0.382 116.093 115.700 0.018 0.000 2.549 135 S HA 0.225 4.703 4.470 0.013 0.000 0.286 135 S C -0.090 174.535 174.600 0.042 0.000 1.314 135 S CA -0.423 57.793 58.200 0.027 0.000 1.062 135 S CB 0.218 63.431 63.200 0.023 0.000 0.865 135 S HN 0.677 nan 8.310 nan 0.000 0.498 136 R N 3.921 124.455 120.500 0.057 0.000 2.490 136 R HA 0.327 4.675 4.340 0.013 0.000 0.280 136 R C -2.290 174.078 176.300 0.114 0.000 1.077 136 R CA -1.408 54.748 56.100 0.093 0.000 1.065 136 R CB -0.338 30.023 30.300 0.102 0.000 1.003 136 R HN 0.492 nan 8.270 nan 0.000 0.470 137 P HA 0.053 nan 4.420 nan 0.000 0.269 137 P C -0.542 176.845 177.300 0.144 0.000 1.209 137 P CA 0.082 63.246 63.100 0.107 0.000 0.776 137 P CB 0.494 32.240 31.700 0.076 0.000 0.876 138 I N 3.602 124.218 120.570 0.077 0.000 2.304 138 I HA 0.284 4.462 4.170 0.013 0.000 0.291 138 I C 0.052 176.144 176.117 -0.041 0.000 1.018 138 I CA -0.099 61.241 61.300 0.067 0.000 1.260 138 I CB 0.334 38.390 38.000 0.094 0.000 1.390 138 I HN 0.138 nan 8.210 nan 0.000 0.475 139 I N 5.695 126.115 120.570 -0.250 0.000 2.509 139 I HA 0.281 4.459 4.170 0.013 0.000 0.293 139 I C -0.758 175.035 176.117 -0.540 0.000 1.020 139 I CA -0.770 60.224 61.300 -0.510 0.000 1.088 139 I CB 1.511 38.865 38.000 -1.077 0.000 1.267 139 I HN 0.426 nan 8.210 nan 0.000 0.430 140 H N 5.631 124.419 119.070 -0.470 0.000 2.741 140 H HA 0.400 4.964 4.556 0.014 0.000 0.261 140 H C -0.689 174.464 175.328 -0.291 0.000 1.365 140 H CA -0.483 55.411 56.048 -0.256 0.000 1.266 140 H CB -0.047 29.636 29.762 -0.132 0.000 1.485 140 H HN 0.260 nan 8.280 nan 0.000 0.529 141 F N -0.290 119.652 119.950 -0.013 0.000 2.440 141 F HA 0.183 4.719 4.527 0.014 0.000 0.323 141 F C 2.038 177.858 175.800 0.034 0.000 1.192 141 F CA 0.280 58.279 58.000 -0.001 0.000 1.252 141 F CB 0.606 39.595 39.000 -0.018 0.000 1.214 141 F HN 0.541 nan 8.300 nan 0.000 0.578 142 G N 0.037 108.979 108.800 0.236 0.000 2.446 142 G HA2 -0.107 3.861 3.960 0.013 0.000 0.217 142 G HA3 -0.107 3.861 3.960 0.013 0.000 0.217 142 G C 0.468 175.450 174.900 0.138 0.000 1.168 142 G CA 0.917 46.105 45.100 0.147 0.000 0.771 142 G HN 0.621 nan 8.290 nan 0.000 0.551 143 S N -0.818 114.975 115.700 0.155 0.000 2.745 143 S HA 0.429 4.907 4.470 0.013 0.000 0.292 143 S C 0.519 175.204 174.600 0.143 0.000 1.133 143 S CA 0.065 58.346 58.200 0.135 0.000 0.998 143 S CB 1.934 65.216 63.200 0.137 0.000 1.087 143 S HN 0.067 nan 8.310 nan 0.000 0.551 144 D N -1.122 119.358 120.400 0.133 0.000 2.234 144 D HA -0.026 4.622 4.640 0.013 0.000 0.205 144 D C 1.490 177.873 176.300 0.138 0.000 0.962 144 D CA 0.651 54.724 54.000 0.121 0.000 0.855 144 D CB -0.201 40.661 40.800 0.102 0.000 0.951 144 D HN 0.621 nan 8.370 nan 0.000 0.500 145 Y N 1.513 121.848 120.300 0.058 0.000 2.109 145 Y HA -0.109 4.449 4.550 0.013 0.000 0.285 145 Y C 1.938 177.885 175.900 0.079 0.000 1.131 145 Y CA 1.893 60.031 58.100 0.063 0.000 1.121 145 Y CB -0.185 38.291 38.460 0.027 0.000 0.987 145 Y HN -0.022 nan 8.280 nan 0.000 0.495 146 E N -0.325 119.899 120.200 0.039 0.000 2.051 146 E HA -0.236 4.122 4.350 0.013 0.000 0.192 146 E C 1.853 178.399 176.600 -0.090 0.000 0.991 146 E CA 1.295 57.601 56.400 -0.156 0.000 0.799 146 E CB -0.266 29.316 29.700 -0.195 0.000 0.748 146 E HN 0.479 nan 8.360 nan 0.000 0.449 147 D N 0.064 120.520 120.400 0.094 0.000 2.182 147 D HA -0.163 4.485 4.640 0.013 0.000 0.201 147 D C 1.901 178.297 176.300 0.160 0.000 0.986 147 D CA 0.973 55.099 54.000 0.210 0.000 0.847 147 D CB -0.023 40.871 40.800 0.157 0.000 0.942 147 D HN 0.094 nan 8.370 nan 0.000 0.467 148 R N -1.270 119.258 120.500 0.045 0.000 2.146 148 R HA -0.062 4.286 4.340 0.013 0.000 0.206 148 R C 2.233 178.480 176.300 -0.090 0.000 1.049 148 R CA 0.025 56.119 56.100 -0.009 0.000 1.029 148 R CB -0.367 29.921 30.300 -0.020 0.000 0.949 148 R HN 0.101 nan 8.270 nan 0.000 0.471 149 Y N 0.504 120.610 120.300 -0.323 0.000 2.114 149 Y HA -0.354 4.206 4.550 0.018 0.000 0.282 149 Y C 1.981 177.775 175.900 -0.175 0.000 1.165 149 Y CA 2.383 60.255 58.100 -0.381 0.000 1.148 149 Y CB -0.421 37.623 38.460 -0.693 0.000 0.972 149 Y HN 0.258 nan 8.280 nan 0.000 0.504 150 Y N 0.615 120.874 120.300 -0.068 0.000 2.373 150 Y HA -0.083 4.477 4.550 0.018 0.000 0.293 150 Y C 2.634 178.502 175.900 -0.053 0.000 1.129 150 Y CA 1.528 59.617 58.100 -0.018 0.000 1.226 150 Y CB -0.472 38.025 38.460 0.062 0.000 1.000 150 Y HN 0.043 nan 8.280 nan 0.000 0.549 151 R N 0.644 121.090 120.500 -0.090 0.000 2.081 151 R HA -0.157 4.191 4.340 0.013 0.000 0.235 151 R C 1.850 177.993 176.300 -0.263 0.000 1.131 151 R CA 2.099 58.092 56.100 -0.177 0.000 0.960 151 R CB -0.162 30.114 30.300 -0.040 0.000 0.856 151 R HN 0.500 nan 8.270 nan 0.000 0.436 152 E N -0.638 119.405 120.200 -0.262 0.000 2.358 152 E HA -0.051 4.307 4.350 0.013 0.000 0.195 152 E C 0.711 177.160 176.600 -0.251 0.000 1.010 152 E CA 0.468 56.721 56.400 -0.245 0.000 0.856 152 E CB 0.208 29.764 29.700 -0.241 0.000 0.795 152 E HN 0.385 nan 8.360 nan 0.000 0.504 153 N N 0.414 118.853 118.700 -0.436 0.000 2.159 153 N HA 0.071 4.819 4.740 0.013 0.000 0.217 153 N C 1.635 176.649 175.510 -0.826 0.000 1.223 153 N CA 0.078 52.787 53.050 -0.568 0.000 0.896 153 N CB 0.453 38.496 38.487 -0.741 0.000 1.064 153 N HN 0.253 nan 8.380 nan 0.000 0.518 154 M N 0.739 119.920 119.600 -0.698 0.000 2.296 154 M HA -0.072 4.416 4.480 0.013 0.000 0.265 154 M C 1.823 177.858 176.300 -0.441 0.000 1.064 154 M CA 1.398 56.283 55.300 -0.691 0.000 1.109 154 M CB -0.794 31.406 32.600 -0.666 0.000 1.396 154 M HN 0.046 nan 8.290 nan 0.000 0.430 155 H N 0.769 119.620 119.070 -0.365 0.000 2.543 155 H HA 0.009 4.571 4.556 0.009 0.000 0.286 155 H C 1.138 176.363 175.328 -0.172 0.000 1.037 155 H CA 1.171 57.093 56.048 -0.209 0.000 1.250 155 H CB -0.660 29.003 29.762 -0.166 0.000 1.373 155 H HN 0.575 nan 8.280 nan 0.000 0.580 156 R N -0.313 119.709 120.500 -0.796 0.000 2.276 156 R HA 0.094 4.442 4.340 0.013 0.000 0.196 156 R C -0.161 176.146 176.300 0.013 0.000 0.961 156 R CA -0.008 55.792 56.100 -0.501 0.000 1.024 156 R CB 0.267 30.217 30.300 -0.583 0.000 0.940 156 R HN 0.173 nan 8.270 nan 0.000 0.480 157 Y N 1.229 121.481 120.300 -0.080 0.000 2.432 157 Y HA 0.331 4.891 4.550 0.017 0.000 0.322 157 Y C -1.933 173.876 175.900 -0.152 0.000 1.246 157 Y CA -4.272 53.738 58.100 -0.150 0.000 1.268 157 Y CB -0.226 38.178 38.460 -0.094 0.000 1.276 157 Y HN -0.139 nan 8.280 nan 0.000 0.499 158 P HA 0.077 nan 4.420 nan 0.000 0.276 158 P C -0.006 177.304 177.300 0.017 0.000 1.235 158 P CA -0.186 62.879 63.100 -0.058 0.000 0.772 158 P CB 0.893 32.502 31.700 -0.152 0.000 0.871 159 N N 2.413 121.135 118.700 0.036 0.000 2.412 159 N HA -0.060 4.688 4.740 0.013 0.000 0.184 159 N C 0.443 175.961 175.510 0.014 0.000 1.101 159 N CA 0.366 53.435 53.050 0.032 0.000 0.881 159 N CB 0.272 38.778 38.487 0.032 0.000 0.969 159 N HN 0.618 nan 8.380 nan 0.000 0.459 160 Q N -0.497 119.301 119.800 -0.004 0.000 2.565 160 Q HA 0.561 4.908 4.340 0.013 0.000 0.294 160 Q C -1.431 174.536 176.000 -0.055 0.000 1.005 160 Q CA -1.073 54.713 55.803 -0.029 0.000 0.771 160 Q CB 2.154 30.864 28.738 -0.047 0.000 1.486 160 Q HN -0.080 nan 8.270 nan 0.000 0.422 161 V N -1.902 117.981 119.914 -0.052 0.000 3.001 161 V HA 0.602 4.730 4.120 0.013 0.000 0.314 161 V C -1.352 174.743 176.094 0.003 0.000 1.099 161 V CA -0.982 61.317 62.300 -0.002 0.000 0.989 161 V CB 1.571 33.433 31.823 0.066 0.000 1.040 161 V HN 0.822 nan 8.190 nan 0.000 0.434 162 Y N 3.079 123.454 120.300 0.125 0.000 2.342 162 Y HA 0.704 5.262 4.550 0.012 0.000 0.338 162 Y C -0.124 175.866 175.900 0.150 0.000 0.965 162 Y CA -0.302 57.865 58.100 0.111 0.000 1.159 162 Y CB 1.456 39.892 38.460 -0.040 0.000 1.157 162 Y HN 0.840 nan 8.280 nan 0.000 0.486 163 Y N 0.637 121.055 120.300 0.196 0.000 2.669 163 Y HA 0.729 5.287 4.550 0.013 0.000 0.335 163 Y C -1.208 174.769 175.900 0.128 0.000 1.116 163 Y CA -1.925 56.193 58.100 0.031 0.000 1.081 163 Y CB 1.348 39.733 38.460 -0.124 0.000 1.297 163 Y HN 0.380 nan 8.280 nan 0.000 0.484 164 R N 2.190 122.585 120.500 -0.176 0.000 2.295 164 R HA 0.509 4.857 4.340 0.013 0.000 0.324 164 R C -2.886 173.440 176.300 0.043 0.000 0.968 164 R CA -2.026 53.931 56.100 -0.238 0.000 0.837 164 R CB 1.068 31.205 30.300 -0.272 0.000 1.133 164 R HN 0.491 nan 8.270 nan 0.000 0.450 165 P HA -0.076 nan 4.420 nan 0.000 0.265 165 P C -0.199 177.255 177.300 0.256 0.000 1.187 165 P CA 0.190 63.406 63.100 0.193 0.000 0.766 165 P CB 0.488 32.215 31.700 0.045 0.000 0.820 166 M N 3.112 122.895 119.600 0.305 0.000 2.250 166 M HA 0.046 4.534 4.480 0.013 0.000 0.337 166 M C 0.662 177.055 176.300 0.155 0.000 1.161 166 M CA 1.219 56.654 55.300 0.226 0.000 1.088 166 M CB -0.569 32.116 32.600 0.141 0.000 1.639 166 M HN 0.554 nan 8.290 nan 0.000 0.447 167 D N 0.608 121.101 120.400 0.156 0.000 3.236 167 D HA 0.225 4.873 4.640 0.013 0.000 0.325 167 D C -0.276 176.079 176.300 0.091 0.000 1.352 167 D CA -0.545 53.535 54.000 0.133 0.000 0.979 167 D CB 0.404 41.319 40.800 0.191 0.000 1.410 167 D HN 0.520 nan 8.370 nan 0.000 0.588 168 E N -1.486 118.722 120.200 0.014 0.000 2.502 168 E HA 0.049 4.407 4.350 0.013 0.000 0.194 168 E C 0.122 176.508 176.600 -0.357 0.000 1.062 168 E CA 0.407 56.659 56.400 -0.247 0.000 0.867 168 E CB -0.076 29.351 29.700 -0.455 0.000 0.888 168 E HN 0.399 nan 8.360 nan 0.000 0.510 169 Y N -0.389 119.933 120.300 0.037 0.000 2.531 169 Y HA 0.241 4.799 4.550 0.013 0.000 0.249 169 Y C 0.555 176.490 175.900 0.059 0.000 1.168 169 Y CA -0.523 57.600 58.100 0.038 0.000 1.226 169 Y CB 0.847 39.324 38.460 0.029 0.000 1.177 169 Y HN -0.198 nan 8.280 nan 0.000 0.527 170 S N 2.650 118.471 115.700 0.200 0.000 2.700 170 S HA 0.041 4.519 4.470 0.013 0.000 0.321 170 S C -0.058 174.621 174.600 0.131 0.000 1.161 170 S CA -0.602 57.717 58.200 0.199 0.000 1.078 170 S CB -1.250 62.079 63.200 0.214 0.000 1.302 170 S HN 0.476 nan 8.310 nan 0.000 0.540 171 N N 1.778 120.562 118.700 0.140 0.000 2.444 171 N HA 0.140 4.888 4.740 0.013 0.000 0.271 171 N C 0.852 176.438 175.510 0.125 0.000 1.069 171 N CA -0.743 52.367 53.050 0.100 0.000 0.965 171 N CB 0.582 39.123 38.487 0.089 0.000 1.092 171 N HN 0.441 nan 8.380 nan 0.000 0.476 172 Q N 1.595 121.433 119.800 0.064 0.000 2.231 172 Q HA -0.454 3.894 4.340 0.013 0.000 0.217 172 Q C 1.185 177.284 176.000 0.165 0.000 1.013 172 Q CA 2.413 58.252 55.803 0.061 0.000 0.917 172 Q CB -0.204 28.539 28.738 0.008 0.000 0.968 172 Q HN 0.837 nan 8.270 nan 0.000 0.414 173 N N 0.858 119.641 118.700 0.139 0.000 2.084 173 N HA -0.192 4.556 4.740 0.013 0.000 0.190 173 N C 1.334 176.969 175.510 0.208 0.000 1.030 173 N CA 2.114 55.257 53.050 0.155 0.000 0.849 173 N CB -0.579 37.979 38.487 0.117 0.000 1.012 173 N HN 0.504 nan 8.380 nan 0.000 0.423 174 N N 0.104 118.921 118.700 0.194 0.000 2.120 174 N HA -0.182 4.566 4.740 0.013 0.000 0.188 174 N C 1.838 177.495 175.510 0.245 0.000 1.024 174 N CA 1.203 54.365 53.050 0.187 0.000 0.852 174 N CB -1.356 37.215 38.487 0.140 0.000 1.003 174 N HN 0.404 nan 8.380 nan 0.000 0.424 175 F N 1.800 121.830 119.950 0.133 0.000 2.095 175 F HA -0.208 4.327 4.527 0.013 0.000 0.298 175 F C 2.328 178.228 175.800 0.166 0.000 1.104 175 F CA 2.252 60.344 58.000 0.154 0.000 1.232 175 F CB -0.200 38.878 39.000 0.129 0.000 0.987 175 F HN 0.020 nan 8.300 nan 0.000 0.475 176 V N -2.053 118.108 119.914 0.412 0.000 2.379 176 V HA -0.239 3.889 4.120 0.013 0.000 0.245 176 V C 2.306 178.497 176.094 0.162 0.000 1.044 176 V CA 2.305 64.761 62.300 0.261 0.000 1.036 176 V CB -1.542 30.402 31.823 0.201 0.000 0.664 176 V HN 0.499 nan 8.190 nan 0.000 0.453 177 H N 1.160 120.288 119.070 0.096 0.000 2.319 177 H HA -0.178 4.386 4.556 0.014 0.000 0.297 177 H C 2.099 177.448 175.328 0.035 0.000 1.097 177 H CA 2.446 58.529 56.048 0.058 0.000 1.285 177 H CB -0.047 29.749 29.762 0.057 0.000 1.368 177 H HN 0.537 nan 8.280 nan 0.000 0.495 178 D N -0.248 120.290 120.400 0.230 0.000 2.106 178 D HA -0.254 4.394 4.640 0.013 0.000 0.194 178 D C 2.504 178.827 176.300 0.038 0.000 0.988 178 D CA 1.478 55.560 54.000 0.137 0.000 0.845 178 D CB -1.260 39.639 40.800 0.165 0.000 0.990 178 D HN 0.456 nan 8.370 nan 0.000 0.448 179 C N 0.746 120.049 119.300 0.004 0.000 2.369 179 C HA -0.224 4.244 4.460 0.013 0.000 0.273 179 C C 2.837 177.834 174.990 0.011 0.000 1.172 179 C CA 1.323 60.339 59.018 -0.003 0.000 1.791 179 C CB -1.025 26.717 27.740 0.003 0.000 2.086 179 C HN 0.190 nan 8.230 nan 0.000 0.459 180 V N 1.608 121.531 119.914 0.015 0.000 2.287 180 V HA -0.209 3.919 4.120 0.013 0.000 0.248 180 V C 2.213 178.292 176.094 -0.025 0.000 1.053 180 V CA 2.730 65.024 62.300 -0.011 0.000 1.027 180 V CB -0.829 30.969 31.823 -0.042 0.000 0.646 180 V HN 0.606 nan 8.190 nan 0.000 0.447 181 N N -0.216 118.472 118.700 -0.020 0.000 2.354 181 N HA -0.012 4.736 4.740 0.013 0.000 0.179 181 N C 1.519 176.985 175.510 -0.073 0.000 1.021 181 N CA 0.905 53.940 53.050 -0.026 0.000 0.887 181 N CB -0.167 38.336 38.487 0.026 0.000 0.974 181 N HN 0.368 nan 8.380 nan 0.000 0.437 182 I N 0.394 120.881 120.570 -0.138 0.000 2.235 182 I HA -0.064 4.114 4.170 0.013 0.000 0.241 182 I C 1.788 177.845 176.117 -0.100 0.000 1.085 182 I CA 1.080 62.234 61.300 -0.244 0.000 1.378 182 I CB -1.679 35.984 38.000 -0.561 0.000 1.076 182 I HN 0.049 nan 8.210 nan 0.000 0.415 183 T N 2.277 116.843 114.554 0.021 0.000 2.653 183 T HA -0.181 4.177 4.350 0.013 0.000 0.268 183 T C 2.114 176.874 174.700 0.100 0.000 1.035 183 T CA 1.731 63.920 62.100 0.150 0.000 1.154 183 T CB -0.387 68.537 68.868 0.094 0.000 0.862 183 T HN 0.218 nan 8.240 nan 0.000 0.441 184 I N 0.683 121.270 120.570 0.028 0.000 2.133 184 I HA -0.173 4.005 4.170 0.013 0.000 0.238 184 I C 2.654 178.807 176.117 0.060 0.000 1.074 184 I CA 1.444 62.760 61.300 0.028 0.000 1.342 184 I CB -0.347 37.643 38.000 -0.017 0.000 1.053 184 I HN 0.187 nan 8.210 nan 0.000 0.404 185 K N 0.669 121.072 120.400 0.005 0.000 2.113 185 K HA -0.301 4.027 4.320 0.013 0.000 0.208 185 K C 2.214 178.811 176.600 -0.006 0.000 1.047 185 K CA 1.759 58.038 56.287 -0.013 0.000 0.928 185 K CB -0.074 32.394 32.500 -0.055 0.000 0.716 185 K HN 0.081 nan 8.250 nan 0.000 0.446 186 Q N -0.408 119.388 119.800 -0.006 0.000 2.167 186 Q HA -0.160 4.188 4.340 0.013 0.000 0.202 186 Q C 1.688 177.742 176.000 0.091 0.000 0.970 186 Q CA 1.784 57.589 55.803 0.002 0.000 0.855 186 Q CB -0.163 28.556 28.738 -0.031 0.000 0.911 186 Q HN 0.558 nan 8.270 nan 0.000 0.438 187 H N -1.366 117.728 119.070 0.040 0.000 2.363 187 H HA 0.010 4.574 4.556 0.013 0.000 0.301 187 H C 1.635 176.974 175.328 0.018 0.000 1.074 187 H CA 2.010 58.084 56.048 0.044 0.000 1.354 187 H CB -0.034 29.754 29.762 0.044 0.000 1.397 187 H HN 0.212 nan 8.280 nan 0.000 0.516 188 T N 0.254 114.847 114.554 0.065 0.000 2.635 188 T HA -0.195 4.163 4.350 0.013 0.000 0.267 188 T C 2.074 176.744 174.700 -0.050 0.000 1.040 188 T CA 2.343 64.443 62.100 -0.000 0.000 1.156 188 T CB -0.633 68.244 68.868 0.015 0.000 0.863 188 T HN 0.431 nan 8.240 nan 0.000 0.430 189 V N -0.018 119.872 119.914 -0.040 0.000 3.217 189 V HA 0.100 4.228 4.120 0.013 0.000 0.264 189 V C 1.029 177.090 176.094 -0.055 0.000 1.135 189 V CA 0.188 62.462 62.300 -0.043 0.000 1.142 189 V CB -1.545 30.256 31.823 -0.036 0.000 0.754 189 V HN 0.280 nan 8.190 nan 0.000 0.484 190 T N 3.189 117.697 114.554 -0.077 0.000 2.937 190 T HA 0.299 4.657 4.350 0.013 0.000 0.316 190 T C 0.584 175.233 174.700 -0.086 0.000 1.079 190 T CA 0.813 62.864 62.100 -0.081 0.000 1.131 190 T CB 0.471 69.267 68.868 -0.120 0.000 1.000 190 T HN 0.802 nan 8.240 nan 0.000 0.549 191 T N -0.149 114.369 114.554 -0.061 0.000 2.907 191 T HA 0.678 5.036 4.350 0.013 0.000 0.284 191 T C -0.096 174.569 174.700 -0.058 0.000 1.004 191 T CA -0.847 61.220 62.100 -0.054 0.000 1.063 191 T CB 1.728 70.575 68.868 -0.035 0.000 0.992 191 T HN 0.660 nan 8.240 nan 0.000 0.483 192 T N 1.101 115.619 114.554 -0.060 0.000 3.003 192 T HA 0.459 4.817 4.350 0.013 0.000 0.354 192 T C -0.428 174.236 174.700 -0.060 0.000 1.651 192 T CA -0.460 61.604 62.100 -0.060 0.000 1.103 192 T CB 1.217 70.038 68.868 -0.078 0.000 1.450 192 T HN 1.188 nan 8.240 nan 0.000 0.484 193 T N 2.167 116.693 114.554 -0.046 0.000 2.928 193 T HA 0.260 4.618 4.350 0.013 0.000 0.305 193 T C 1.431 176.083 174.700 -0.079 0.000 1.035 193 T CA -0.208 61.869 62.100 -0.039 0.000 1.145 193 T CB 0.603 69.463 68.868 -0.012 0.000 0.963 193 T HN 0.702 nan 8.240 nan 0.000 0.545 194 K N 2.244 122.598 120.400 -0.077 0.000 2.228 194 K HA -0.142 4.186 4.320 0.013 0.000 0.205 194 K C 2.323 178.728 176.600 -0.324 0.000 1.045 194 K CA 1.573 57.754 56.287 -0.177 0.000 0.931 194 K CB -0.702 31.774 32.500 -0.040 0.000 0.727 194 K HN 0.900 nan 8.250 nan 0.000 0.458 195 G N 0.944 109.709 108.800 -0.059 0.000 2.403 195 G HA2 -0.211 3.757 3.960 0.013 0.000 0.216 195 G HA3 -0.211 3.757 3.960 0.013 0.000 0.216 195 G C 0.967 175.871 174.900 0.006 0.000 1.154 195 G CA 0.275 45.434 45.100 0.099 0.000 0.784 195 G HN 0.347 nan 8.290 nan 0.000 0.538 196 E N 0.478 120.651 120.200 -0.046 0.000 2.510 196 E HA -0.009 4.349 4.350 0.013 0.000 0.202 196 E C 1.334 177.891 176.600 -0.071 0.000 1.072 196 E CA 0.165 56.550 56.400 -0.025 0.000 0.883 196 E CB -0.009 29.676 29.700 -0.025 0.000 0.818 196 E HN 0.437 nan 8.360 nan 0.000 0.548 197 N N -0.122 118.444 118.700 -0.224 0.000 2.214 197 N HA 0.094 4.842 4.740 0.013 0.000 0.214 197 N C -0.824 174.514 175.510 -0.287 0.000 1.132 197 N CA -0.057 52.820 53.050 -0.288 0.000 0.856 197 N CB 0.487 38.749 38.487 -0.375 0.000 1.020 197 N HN 0.030 nan 8.380 nan 0.000 0.509 198 F N 1.242 121.206 119.950 0.023 0.000 2.411 198 F HA 0.165 4.685 4.527 -0.012 0.000 0.352 198 F C 1.311 177.124 175.800 0.021 0.000 1.123 198 F CA -1.033 56.977 58.000 0.017 0.000 1.044 198 F CB 1.256 40.262 39.000 0.010 0.000 1.135 198 F HN -0.123 nan 8.300 nan 0.000 0.461 199 T N -1.042 113.654 114.554 0.237 0.000 2.788 199 T HA 0.111 4.469 4.350 0.013 0.000 0.280 199 T C 1.122 175.852 174.700 0.050 0.000 0.984 199 T CA -0.471 61.688 62.100 0.098 0.000 0.972 199 T CB 1.347 70.235 68.868 0.033 0.000 1.039 199 T HN 0.616 nan 8.240 nan 0.000 0.530 200 E N 0.408 120.605 120.200 -0.005 0.000 2.085 200 E HA -0.107 4.251 4.350 0.013 0.000 0.194 200 E C 2.111 178.697 176.600 -0.024 0.000 0.994 200 E CA 2.184 58.570 56.400 -0.022 0.000 0.801 200 E CB -1.154 28.524 29.700 -0.037 0.000 0.743 200 E HN 0.822 nan 8.360 nan 0.000 0.453 201 T N 0.771 115.314 114.554 -0.018 0.000 2.977 201 T HA -0.094 4.264 4.350 0.013 0.000 0.271 201 T C 1.058 175.753 174.700 -0.009 0.000 1.105 201 T CA 1.140 63.233 62.100 -0.011 0.000 1.116 201 T CB -0.162 68.703 68.868 -0.006 0.000 0.878 201 T HN 0.175 nan 8.240 nan 0.000 0.509 202 D N 0.779 121.175 120.400 -0.008 0.000 2.162 202 D HA 0.014 4.662 4.640 0.013 0.000 0.205 202 D C 2.302 178.487 176.300 -0.191 0.000 0.964 202 D CA 0.622 54.582 54.000 -0.067 0.000 0.847 202 D CB 0.008 40.819 40.800 0.018 0.000 0.988 202 D HN 0.220 nan 8.370 nan 0.000 0.480 203 V N 1.870 121.691 119.914 -0.156 0.000 2.427 203 V HA -0.183 3.945 4.120 0.013 0.000 0.248 203 V C 2.432 178.457 176.094 -0.114 0.000 1.051 203 V CA 1.209 63.411 62.300 -0.164 0.000 1.048 203 V CB -0.327 31.436 31.823 -0.100 0.000 0.666 203 V HN 0.086 nan 8.190 nan 0.000 0.456 204 K N -0.252 120.103 120.400 -0.075 0.000 2.063 204 K HA -0.110 4.218 4.320 0.013 0.000 0.208 204 K C 2.073 178.640 176.600 -0.055 0.000 1.048 204 K CA 1.688 57.944 56.287 -0.053 0.000 0.928 204 K CB -0.354 32.126 32.500 -0.033 0.000 0.713 204 K HN 0.462 nan 8.250 nan 0.000 0.442 205 M N -0.476 119.087 119.600 -0.062 0.000 2.248 205 M HA -0.015 4.473 4.480 0.013 0.000 0.265 205 M C 2.426 178.682 176.300 -0.073 0.000 1.079 205 M CA 1.023 56.293 55.300 -0.050 0.000 1.150 205 M CB -0.221 32.361 32.600 -0.030 0.000 1.366 205 M HN 0.098 nan 8.290 nan 0.000 0.433 206 M N 0.867 120.390 119.600 -0.128 0.000 2.065 206 M HA -0.239 4.249 4.480 0.013 0.000 0.259 206 M C 2.143 178.383 176.300 -0.100 0.000 1.069 206 M CA 2.055 57.267 55.300 -0.148 0.000 1.110 206 M CB -0.292 32.144 32.600 -0.273 0.000 1.328 206 M HN 0.282 nan 8.290 nan 0.000 0.405 207 E N -0.362 119.780 120.200 -0.096 0.000 2.409 207 E HA -0.252 4.106 4.350 0.013 0.000 0.198 207 E C 1.783 178.354 176.600 -0.049 0.000 1.024 207 E CA 0.966 57.326 56.400 -0.068 0.000 0.861 207 E CB -0.267 29.395 29.700 -0.065 0.000 0.788 207 E HN 0.459 nan 8.360 nan 0.000 0.521 208 R N 1.314 121.786 120.500 -0.046 0.000 2.057 208 R HA -0.063 4.285 4.340 0.013 0.000 0.229 208 R C 2.109 178.393 176.300 -0.026 0.000 1.136 208 R CA 1.629 57.711 56.100 -0.031 0.000 0.952 208 R CB -0.723 29.562 30.300 -0.026 0.000 0.848 208 R HN 0.089 nan 8.270 nan 0.000 0.430 209 V N 0.259 120.156 119.914 -0.029 0.000 2.237 209 V HA -0.210 3.918 4.120 0.013 0.000 0.245 209 V C 2.301 178.383 176.094 -0.019 0.000 1.046 209 V CA 1.927 64.215 62.300 -0.021 0.000 1.007 209 V CB -0.422 31.388 31.823 -0.022 0.000 0.638 209 V HN 0.257 nan 8.190 nan 0.000 0.445 210 V N 0.036 119.934 119.914 -0.028 0.000 2.720 210 V HA -0.252 3.876 4.120 0.013 0.000 0.256 210 V C 2.315 178.398 176.094 -0.018 0.000 1.082 210 V CA 2.025 64.312 62.300 -0.022 0.000 1.101 210 V CB -0.711 31.093 31.823 -0.031 0.000 0.693 210 V HN 0.678 nan 8.190 nan 0.000 0.479 211 E N 1.207 121.393 120.200 -0.023 0.000 2.001 211 E HA -0.305 4.053 4.350 0.013 0.000 0.195 211 E C 2.337 178.930 176.600 -0.012 0.000 1.002 211 E CA 1.719 58.106 56.400 -0.022 0.000 0.819 211 E CB -0.227 29.457 29.700 -0.027 0.000 0.769 211 E HN 0.822 nan 8.360 nan 0.000 0.454 212 Q N -0.269 119.526 119.800 -0.009 0.000 2.368 212 Q HA -0.176 4.172 4.340 0.013 0.000 0.210 212 Q C 2.025 178.031 176.000 0.009 0.000 0.982 212 Q CA 1.421 57.224 55.803 0.000 0.000 0.884 212 Q CB -0.225 28.512 28.738 -0.000 0.000 0.933 212 Q HN 0.364 nan 8.270 nan 0.000 0.460 213 M N 0.294 119.898 119.600 0.006 0.000 2.098 213 M HA -0.123 4.365 4.480 0.013 0.000 0.262 213 M C 2.348 178.662 176.300 0.023 0.000 1.072 213 M CA 1.253 56.561 55.300 0.013 0.000 1.133 213 M CB -0.263 32.342 32.600 0.007 0.000 1.344 213 M HN 0.384 nan 8.290 nan 0.000 0.414 214 C N 0.528 119.840 119.300 0.020 0.000 2.398 214 C HA -0.176 4.292 4.460 0.013 0.000 0.276 214 C C 2.638 177.668 174.990 0.067 0.000 1.222 214 C CA 0.381 59.421 59.018 0.035 0.000 1.746 214 C CB -1.127 26.622 27.740 0.016 0.000 2.039 214 C HN 0.514 nan 8.230 nan 0.000 0.470 215 I N 1.240 121.837 120.570 0.046 0.000 2.143 215 I HA -0.270 3.908 4.170 0.013 0.000 0.245 215 I C 2.460 178.643 176.117 0.109 0.000 1.068 215 I CA 2.188 63.529 61.300 0.067 0.000 1.326 215 I CB -1.601 36.416 38.000 0.029 0.000 1.028 215 I HN 0.424 nan 8.210 nan 0.000 0.412 216 T N -0.020 114.575 114.554 0.068 0.000 2.737 216 T HA -0.162 4.196 4.350 0.013 0.000 0.265 216 T C 1.884 176.616 174.700 0.054 0.000 1.038 216 T CA 0.895 63.027 62.100 0.055 0.000 1.144 216 T CB -0.160 68.728 68.868 0.032 0.000 0.866 216 T HN 0.231 nan 8.240 nan 0.000 0.434 217 Q N 0.035 119.868 119.800 0.054 0.000 2.152 217 Q HA -0.125 4.223 4.340 0.013 0.000 0.206 217 Q C 1.912 177.944 176.000 0.053 0.000 0.985 217 Q CA 1.498 57.327 55.803 0.043 0.000 0.863 217 Q CB -0.536 28.228 28.738 0.043 0.000 0.904 217 Q HN 0.688 nan 8.270 nan 0.000 0.422 218 Y N 2.058 122.350 120.300 -0.013 0.000 2.084 218 Y HA -0.230 4.329 4.550 0.014 0.000 0.279 218 Y C 2.372 178.267 175.900 -0.008 0.000 1.119 218 Y CA 2.382 60.472 58.100 -0.016 0.000 1.101 218 Y CB -0.433 38.018 38.460 -0.014 0.000 0.989 218 Y HN 0.302 nan 8.280 nan 0.000 0.484 219 E N 0.174 120.375 120.200 0.002 0.000 2.114 219 E HA -0.315 4.043 4.350 0.013 0.000 0.199 219 E C 2.285 178.806 176.600 -0.131 0.000 1.008 219 E CA 1.737 58.089 56.400 -0.080 0.000 0.810 219 E CB -0.642 29.084 29.700 0.044 0.000 0.739 219 E HN 0.483 nan 8.360 nan 0.000 0.456 220 R N 0.587 121.041 120.500 -0.075 0.000 2.080 220 R HA -0.096 4.252 4.340 0.013 0.000 0.236 220 R C 2.400 178.638 176.300 -0.103 0.000 1.137 220 R CA 1.497 57.559 56.100 -0.064 0.000 0.943 220 R CB -0.242 30.039 30.300 -0.030 0.000 0.846 220 R HN 0.239 nan 8.270 nan 0.000 0.431 221 E N 0.235 120.348 120.200 -0.146 0.000 2.401 221 E HA -0.123 4.235 4.350 0.013 0.000 0.199 221 E C 1.623 178.083 176.600 -0.233 0.000 1.023 221 E CA 1.475 57.773 56.400 -0.171 0.000 0.859 221 E CB 0.170 29.770 29.700 -0.165 0.000 0.780 221 E HN 0.380 nan 8.360 nan 0.000 0.523 222 S N -1.599 113.926 115.700 -0.292 0.000 2.524 222 S HA 0.080 4.558 4.470 0.013 0.000 0.222 222 S C 1.691 176.265 174.600 -0.044 0.000 1.040 222 S CA -0.360 57.723 58.200 -0.196 0.000 0.915 222 S CB 0.173 63.151 63.200 -0.370 0.000 0.831 222 S HN 0.050 nan 8.310 nan 0.000 0.492 223 Q N 1.250 121.006 119.800 -0.074 0.000 2.217 223 Q HA 0.005 4.353 4.340 0.013 0.000 0.209 223 Q C 0.700 176.704 176.000 0.007 0.000 0.988 223 Q CA 1.383 57.171 55.803 -0.025 0.000 0.878 223 Q CB -0.258 28.464 28.738 -0.027 0.000 0.909 223 Q HN 0.760 nan 8.270 nan 0.000 0.424 224 A N -0.225 122.606 122.820 0.018 0.000 2.258 224 A HA 0.547 4.875 4.320 0.013 0.000 0.316 224 A C -0.871 176.810 177.584 0.161 0.000 1.279 224 A CA -0.369 51.698 52.037 0.051 0.000 0.876 224 A CB 0.311 19.327 19.000 0.027 0.000 1.170 224 A HN 0.325 nan 8.150 nan 0.000 0.520 225 Y N 0.000 120.274 120.300 -0.043 0.000 2.660 225 Y HA 0.000 4.559 4.550 0.015 0.000 0.201 225 Y CA 0.000 58.077 58.100 -0.039 0.000 1.940 225 Y CB 0.000 38.430 38.460 -0.050 0.000 1.050 225 Y HN 0.000 nan 8.280 nan 0.000 0.758