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 1n86_1_D DATA FIRST_RESID 119 DATA SEQUENCE IEVLKRKVIE KVQHIQLLQK NVRAQLVDMK RLEVDIDIKI RSCRGSCSRA DATA SEQUENCE LAREVDLKDY EDQQKQLEQV IAKD 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 119 I HA 0.000 nan 4.170 nan 0.000 0.000 119 I C 0.000 176.113 176.117 -0.007 0.000 0.000 119 I CA 0.000 61.297 61.300 -0.005 0.000 0.000 119 I CB 0.000 37.997 38.000 -0.005 0.000 0.000 120 E N 3.898 124.094 120.200 -0.008 0.000 3.269 120 E HA 0.039 4.389 4.350 -0.000 0.000 0.272 120 E C 1.369 177.962 176.600 -0.012 0.000 1.191 120 E CA 1.502 57.896 56.400 -0.009 0.000 1.940 120 E CB 0.011 29.706 29.700 -0.008 0.000 2.232 120 E HN 0.535 nan 8.360 nan 0.000 0.979 121 V N 1.908 121.815 119.914 -0.011 0.000 2.402 121 V HA -0.277 3.843 4.120 -0.000 0.000 0.264 121 V C 1.957 178.042 176.094 -0.016 0.000 1.112 121 V CA 2.755 65.048 62.300 -0.012 0.000 1.110 121 V CB -1.173 30.644 31.823 -0.010 0.000 0.689 121 V HN 0.441 nan 8.190 nan 0.000 0.459 122 L N -4.807 116.407 121.223 -0.016 0.000 5.022 122 L HA 0.406 4.746 4.340 -0.000 0.000 0.506 122 L C 1.160 178.020 176.870 -0.017 0.000 0.878 122 L CA 0.842 55.670 54.840 -0.019 0.000 1.998 122 L CB -0.623 41.426 42.059 -0.018 0.000 1.806 122 L HN 0.017 nan 8.230 nan 0.000 0.606 123 K N 1.175 121.567 120.400 -0.013 0.000 2.591 123 K HA 0.198 4.518 4.320 -0.000 0.000 0.197 123 K C 1.221 177.814 176.600 -0.012 0.000 1.026 123 K CA 0.584 56.865 56.287 -0.011 0.000 1.127 123 K CB 0.107 32.602 32.500 -0.008 0.000 0.871 123 K HN 0.514 nan 8.250 nan 0.000 0.507 124 R N -0.914 119.577 120.500 -0.015 0.000 2.359 124 R HA 0.057 4.397 4.340 -0.000 0.000 0.242 124 R C 0.430 176.716 176.300 -0.024 0.000 0.809 124 R CA 0.009 56.099 56.100 -0.016 0.000 1.067 124 R CB 0.267 30.560 30.300 -0.012 0.000 1.693 124 R HN -0.168 nan 8.270 nan 0.000 0.451 125 K N 0.539 120.922 120.400 -0.029 0.000 2.399 125 K HA 0.165 4.485 4.320 -0.000 0.000 0.204 125 K C 0.884 177.449 176.600 -0.057 0.000 1.023 125 K CA 0.562 56.823 56.287 -0.043 0.000 1.127 125 K CB 1.124 33.602 32.500 -0.038 0.000 0.856 125 K HN 0.190 nan 8.250 nan 0.000 0.514 126 V N -3.330 116.557 119.914 -0.045 0.000 3.562 126 V HA 0.275 4.395 4.120 -0.000 0.000 0.270 126 V C 1.415 177.486 176.094 -0.038 0.000 1.418 126 V CA 0.059 62.332 62.300 -0.046 0.000 1.033 126 V CB -0.198 31.608 31.823 -0.029 0.000 0.820 126 V HN 0.049 nan 8.190 nan 0.000 0.441 127 I N 0.837 121.390 120.570 -0.028 0.000 2.500 127 I HA -0.024 4.146 4.170 -0.000 0.000 0.252 127 I C 2.405 178.514 176.117 -0.013 0.000 1.142 127 I CA 1.393 62.686 61.300 -0.013 0.000 1.451 127 I CB -0.190 37.805 38.000 -0.007 0.000 1.093 127 I HN 0.328 nan 8.210 nan 0.000 0.430 128 E N 1.027 121.205 120.200 -0.038 0.000 2.516 128 E HA -0.113 4.237 4.350 -0.000 0.000 0.199 128 E C 1.267 177.799 176.600 -0.112 0.000 1.069 128 E CA 0.432 56.805 56.400 -0.045 0.000 0.876 128 E CB 0.229 29.885 29.700 -0.073 0.000 0.843 128 E HN 0.339 nan 8.360 nan 0.000 0.530 129 K N -0.198 120.143 120.400 -0.099 0.000 2.373 129 K HA 0.083 4.403 4.320 -0.000 0.000 0.200 129 K C 1.493 178.119 176.600 0.043 0.000 1.054 129 K CA 0.091 56.316 56.287 -0.102 0.000 1.065 129 K CB 0.774 33.202 32.500 -0.120 0.000 0.886 129 K HN -0.012 nan 8.250 nan 0.000 0.546 130 V N 2.549 122.485 119.914 0.037 0.000 3.306 130 V HA -0.130 3.990 4.120 -0.000 0.000 0.264 130 V C 1.955 178.088 176.094 0.065 0.000 1.149 130 V CA 1.355 63.681 62.300 0.042 0.000 1.143 130 V CB -0.152 31.684 31.823 0.022 0.000 0.767 130 V HN 0.389 nan 8.190 nan 0.000 0.476 131 Q N -2.195 117.670 119.800 0.109 0.000 2.402 131 Q HA -0.053 4.287 4.340 -0.000 0.000 0.206 131 Q C 1.499 177.581 176.000 0.137 0.000 0.919 131 Q CA 0.871 56.742 55.803 0.113 0.000 0.923 131 Q CB -0.213 28.605 28.738 0.133 0.000 1.048 131 Q HN 0.638 nan 8.270 nan 0.000 0.515 132 H N -0.644 118.425 119.070 -0.003 0.000 2.548 132 H HA 0.223 4.779 4.556 -0.000 0.000 0.265 132 H C 0.712 176.037 175.328 -0.004 0.000 0.969 132 H CA 0.466 56.512 56.048 -0.003 0.000 1.155 132 H CB 0.767 30.527 29.762 -0.003 0.000 1.394 132 H HN 0.277 nan 8.280 nan 0.000 0.570 133 I N -0.908 119.722 120.570 0.099 0.000 4.033 133 I HA 0.025 4.194 4.170 -0.000 0.000 0.296 133 I C 1.137 177.270 176.117 0.026 0.000 1.210 133 I CA 0.655 61.985 61.300 0.050 0.000 1.341 133 I CB 0.439 38.465 38.000 0.044 0.000 1.369 133 I HN -0.033 nan 8.210 nan 0.000 0.453 134 Q N 0.783 120.601 119.800 0.029 0.000 2.373 134 Q HA 0.065 4.405 4.340 -0.000 0.000 0.206 134 Q C 1.411 177.414 176.000 0.006 0.000 0.942 134 Q CA 0.200 56.012 55.803 0.015 0.000 0.953 134 Q CB 0.471 29.219 28.738 0.018 0.000 1.022 134 Q HN 0.444 nan 8.270 nan 0.000 0.502 135 L N -0.373 120.849 121.223 -0.002 0.000 2.370 135 L HA 0.013 4.353 4.340 -0.000 0.000 0.191 135 L C 1.856 178.711 176.870 -0.024 0.000 1.203 135 L CA 1.076 55.903 54.840 -0.022 0.000 0.825 135 L CB -0.852 41.173 42.059 -0.056 0.000 1.048 135 L HN 0.268 nan 8.230 nan 0.000 0.487 136 L N 0.355 121.560 121.223 -0.029 0.000 1.976 136 L HA -0.356 3.984 4.340 -0.000 0.000 0.223 136 L C 2.666 179.526 176.870 -0.018 0.000 1.081 136 L CA 2.156 56.981 54.840 -0.026 0.000 0.784 136 L CB -0.972 41.073 42.059 -0.023 0.000 0.896 136 L HN 0.528 nan 8.230 nan 0.000 0.438 137 Q N 0.126 119.919 119.800 -0.011 0.000 2.268 137 Q HA -0.273 4.067 4.340 -0.000 0.000 0.213 137 Q C 1.926 177.920 176.000 -0.009 0.000 0.995 137 Q CA 1.996 57.793 55.803 -0.009 0.000 0.901 137 Q CB 0.089 28.826 28.738 -0.003 0.000 0.921 137 Q HN 0.490 nan 8.270 nan 0.000 0.421 138 K N -1.369 119.025 120.400 -0.009 0.000 2.348 138 K HA 0.076 4.396 4.320 -0.000 0.000 0.194 138 K C 1.299 177.893 176.600 -0.009 0.000 1.052 138 K CA 0.404 56.687 56.287 -0.007 0.000 1.004 138 K CB 0.335 32.832 32.500 -0.005 0.000 0.873 138 K HN 0.086 nan 8.250 nan 0.000 0.523 139 N N 0.588 119.280 118.700 -0.014 0.000 2.336 139 N HA -0.069 4.671 4.740 -0.000 0.000 0.177 139 N C 1.524 177.025 175.510 -0.015 0.000 1.018 139 N CA 0.368 53.408 53.050 -0.016 0.000 0.878 139 N CB 0.300 38.774 38.487 -0.022 0.000 0.997 139 N HN -0.108 nan 8.380 nan 0.000 0.433 140 V N 0.687 120.590 119.914 -0.018 0.000 2.719 140 V HA -0.023 4.097 4.120 -0.000 0.000 0.252 140 V C 2.336 178.417 176.094 -0.020 0.000 1.065 140 V CA 1.228 63.515 62.300 -0.022 0.000 1.086 140 V CB -0.231 31.576 31.823 -0.026 0.000 0.700 140 V HN 0.194 nan 8.190 nan 0.000 0.467 141 R N 0.258 120.749 120.500 -0.015 0.000 2.080 141 R HA -0.152 4.188 4.340 -0.000 0.000 0.236 141 R C 2.243 178.541 176.300 -0.004 0.000 1.137 141 R CA 2.146 58.239 56.100 -0.011 0.000 0.943 141 R CB -0.633 29.664 30.300 -0.006 0.000 0.846 141 R HN 0.542 nan 8.270 nan 0.000 0.431 142 A N 0.398 123.217 122.820 -0.001 0.000 1.873 142 A HA -0.160 4.160 4.320 -0.000 0.000 0.215 142 A C 2.044 179.632 177.584 0.007 0.000 1.186 142 A CA 1.173 53.213 52.037 0.005 0.000 0.616 142 A CB -0.619 18.383 19.000 0.003 0.000 0.823 142 A HN 0.493 nan 8.150 nan 0.000 0.442 143 Q N -0.490 119.310 119.800 -0.000 0.000 2.515 143 Q HA -0.089 4.251 4.340 -0.000 0.000 0.215 143 Q C 1.614 177.615 176.000 0.002 0.000 0.983 143 Q CA 0.709 56.512 55.803 0.000 0.000 0.905 143 Q CB -0.152 28.580 28.738 -0.009 0.000 0.961 143 Q HN 0.737 nan 8.270 nan 0.000 0.503 144 L N -1.472 119.750 121.223 -0.001 0.000 2.185 144 L HA -0.098 4.242 4.340 -0.000 0.000 0.198 144 L C 2.285 179.192 176.870 0.062 0.000 1.079 144 L CA 0.364 55.199 54.840 -0.009 0.000 0.780 144 L CB -0.338 41.695 42.059 -0.044 0.000 0.955 144 L HN -0.023 nan 8.230 nan 0.000 0.462 145 V N 0.604 120.555 119.914 0.061 0.000 2.313 145 V HA -0.391 3.729 4.120 -0.000 0.000 0.253 145 V C 2.091 178.237 176.094 0.087 0.000 1.070 145 V CA 2.203 64.553 62.300 0.083 0.000 1.057 145 V CB -0.779 31.074 31.823 0.049 0.000 0.653 145 V HN 0.520 nan 8.190 nan 0.000 0.450 146 D N -0.570 119.868 120.400 0.063 0.000 2.149 146 D HA -0.177 4.463 4.640 -0.000 0.000 0.198 146 D C 2.143 178.492 176.300 0.080 0.000 0.990 146 D CA 1.225 55.258 54.000 0.054 0.000 0.839 146 D CB -0.247 40.575 40.800 0.036 0.000 0.948 146 D HN 0.329 nan 8.370 nan 0.000 0.460 147 M N 0.609 120.287 119.600 0.130 0.000 2.229 147 M HA -0.070 4.410 4.480 -0.000 0.000 0.264 147 M C 2.049 178.493 176.300 0.240 0.000 1.063 147 M CA 0.909 56.331 55.300 0.204 0.000 1.114 147 M CB -0.692 32.064 32.600 0.260 0.000 1.387 147 M HN -0.011 nan 8.290 nan 0.000 0.420 148 K N 0.328 120.881 120.400 0.256 0.000 1.984 148 K HA -0.105 4.215 4.320 -0.000 0.000 0.209 148 K C 2.107 178.683 176.600 -0.040 0.000 1.046 148 K CA 1.206 57.501 56.287 0.013 0.000 0.934 148 K CB 0.010 32.575 32.500 0.108 0.000 0.717 148 K HN 0.189 nan 8.250 nan 0.000 0.438 149 R N 0.547 121.054 120.500 0.012 0.000 2.170 149 R HA -0.179 4.161 4.340 -0.000 0.000 0.242 149 R C 2.325 178.619 176.300 -0.009 0.000 1.145 149 R CA 1.207 57.305 56.100 -0.003 0.000 0.984 149 R CB -0.306 30.000 30.300 0.011 0.000 0.869 149 R HN 0.215 nan 8.270 nan 0.000 0.455 150 L N 0.772 121.999 121.223 0.006 0.000 2.049 150 L HA -0.064 4.276 4.340 -0.000 0.000 0.203 150 L C 2.024 178.883 176.870 -0.018 0.000 1.074 150 L CA 1.777 56.620 54.840 0.005 0.000 0.749 150 L CB -0.363 41.712 42.059 0.027 0.000 0.907 150 L HN 0.024 nan 8.230 nan 0.000 0.439 151 E N -1.004 119.173 120.200 -0.038 0.000 2.110 151 E HA -0.219 4.131 4.350 -0.000 0.000 0.193 151 E C 2.260 178.805 176.600 -0.091 0.000 0.988 151 E CA 1.330 57.686 56.400 -0.074 0.000 0.804 151 E CB -0.110 29.508 29.700 -0.137 0.000 0.745 151 E HN 0.435 nan 8.360 nan 0.000 0.458 152 V N 1.288 121.139 119.914 -0.105 0.000 2.233 152 V HA -0.294 3.826 4.120 -0.000 0.000 0.247 152 V C 1.955 178.018 176.094 -0.052 0.000 1.050 152 V CA 2.663 64.912 62.300 -0.085 0.000 1.010 152 V CB -0.402 31.375 31.823 -0.076 0.000 0.637 152 V HN 0.363 nan 8.190 nan 0.000 0.444 153 D N -0.034 120.343 120.400 -0.037 0.000 2.205 153 D HA -0.244 4.396 4.640 -0.000 0.000 0.190 153 D C 1.910 178.197 176.300 -0.022 0.000 1.002 153 D CA 2.943 56.929 54.000 -0.024 0.000 0.848 153 D CB -0.551 40.240 40.800 -0.015 0.000 0.975 153 D HN 0.554 nan 8.370 nan 0.000 0.449 154 I N 0.134 120.692 120.570 -0.020 0.000 2.381 154 I HA -0.278 3.892 4.170 -0.000 0.000 0.255 154 I C 2.025 178.131 176.117 -0.019 0.000 1.140 154 I CA 1.412 62.703 61.300 -0.015 0.000 1.404 154 I CB -0.565 37.428 38.000 -0.011 0.000 1.075 154 I HN 0.209 nan 8.210 nan 0.000 0.433 155 D N 1.572 121.955 120.400 -0.028 0.000 2.077 155 D HA -0.159 4.481 4.640 -0.000 0.000 0.193 155 D C 2.138 178.425 176.300 -0.022 0.000 0.989 155 D CA 1.589 55.572 54.000 -0.029 0.000 0.831 155 D CB -0.052 40.724 40.800 -0.041 0.000 0.979 155 D HN 0.267 nan 8.370 nan 0.000 0.449 156 I N 0.334 120.890 120.570 -0.023 0.000 2.069 156 I HA -0.304 3.866 4.170 -0.000 0.000 0.237 156 I C 2.538 178.646 176.117 -0.013 0.000 1.053 156 I CA 1.138 62.428 61.300 -0.017 0.000 1.311 156 I CB -0.543 37.447 38.000 -0.017 0.000 1.030 156 I HN 0.052 nan 8.210 nan 0.000 0.398 157 K N 1.045 121.437 120.400 -0.013 0.000 1.998 157 K HA -0.252 4.068 4.320 -0.000 0.000 0.228 157 K C 2.038 178.633 176.600 -0.008 0.000 1.053 157 K CA 2.097 58.379 56.287 -0.009 0.000 0.988 157 K CB -0.971 31.524 32.500 -0.008 0.000 0.735 157 K HN 0.360 nan 8.250 nan 0.000 0.448 158 I N 0.461 121.026 120.570 -0.009 0.000 2.143 158 I HA -0.372 3.798 4.170 -0.000 0.000 0.245 158 I C 2.875 178.987 176.117 -0.008 0.000 1.068 158 I CA 1.613 62.908 61.300 -0.008 0.000 1.326 158 I CB -0.370 37.625 38.000 -0.008 0.000 1.028 158 I HN 0.318 nan 8.210 nan 0.000 0.412 159 R N 1.084 121.578 120.500 -0.009 0.000 2.083 159 R HA -0.211 4.129 4.340 -0.000 0.000 0.237 159 R C 2.571 178.867 176.300 -0.007 0.000 1.137 159 R CA 2.117 58.212 56.100 -0.009 0.000 0.951 159 R CB -0.278 30.015 30.300 -0.011 0.000 0.851 159 R HN 0.502 nan 8.270 nan 0.000 0.434 160 S N -0.540 115.155 115.700 -0.007 0.000 2.420 160 S HA -0.217 4.253 4.470 -0.000 0.000 0.237 160 S C 2.092 176.689 174.600 -0.005 0.000 1.023 160 S CA 1.402 59.599 58.200 -0.006 0.000 0.991 160 S CB -0.904 62.292 63.200 -0.006 0.000 0.792 160 S HN 0.536 nan 8.310 nan 0.000 0.488 161 C N 1.593 120.890 119.300 -0.005 0.000 2.539 161 C HA 0.293 4.753 4.460 -0.000 0.000 0.271 161 C C 2.713 177.701 174.990 -0.004 0.000 1.412 161 C CA 0.232 59.247 59.018 -0.004 0.000 1.729 161 C CB -1.813 25.925 27.740 -0.004 0.000 1.739 161 C HN 0.700 nan 8.230 nan 0.000 0.570 162 R N 0.410 120.908 120.500 -0.004 0.000 2.092 162 R HA -0.059 4.281 4.340 -0.000 0.000 0.231 162 R C 1.805 178.103 176.300 -0.003 0.000 1.119 162 R CA 1.693 57.791 56.100 -0.004 0.000 0.970 162 R CB -0.378 29.920 30.300 -0.005 0.000 0.864 162 R HN 0.528 nan 8.270 nan 0.000 0.440 163 G N -1.513 107.285 108.800 -0.003 0.000 3.523 163 G HA2 0.106 4.066 3.960 -0.000 0.000 0.270 163 G HA3 0.106 4.066 3.960 -0.000 0.000 0.270 163 G C 0.257 175.155 174.900 -0.003 0.000 1.134 163 G CA -0.261 44.837 45.100 -0.003 0.000 0.825 163 G HN 0.228 nan 8.290 nan 0.000 0.534 164 S N -1.125 114.574 115.700 -0.003 0.000 3.056 164 S HA 0.143 4.613 4.470 -0.000 0.000 0.255 164 S C 0.927 175.525 174.600 -0.002 0.000 1.079 164 S CA 0.024 58.222 58.200 -0.002 0.000 0.810 164 S CB 0.386 63.585 63.200 -0.002 0.000 0.810 164 S HN 0.374 nan 8.310 nan 0.000 0.477 165 C N 2.318 121.616 119.300 -0.002 0.000 2.352 165 C HA 0.528 4.988 4.460 -0.000 0.000 0.387 165 C C 2.496 177.485 174.990 -0.002 0.000 1.294 165 C CA -0.137 58.880 59.018 -0.002 0.000 2.137 165 C CB 1.033 28.772 27.740 -0.002 0.000 2.146 165 C HN 0.652 nan 8.230 nan 0.000 0.559 166 S N 0.721 116.420 115.700 -0.001 0.000 2.365 166 S HA -0.150 4.320 4.470 -0.000 0.000 0.225 166 S C 0.479 175.078 174.600 -0.002 0.000 1.039 166 S CA 1.122 59.322 58.200 -0.001 0.000 1.033 166 S CB -0.277 62.922 63.200 -0.001 0.000 0.887 166 S HN 0.888 nan 8.310 nan 0.000 0.447 167 R N -0.108 120.391 120.500 -0.002 0.000 2.579 167 R HA 0.758 5.098 4.340 -0.000 0.000 0.260 167 R C -0.483 175.815 176.300 -0.002 0.000 1.103 167 R CA -0.449 55.650 56.100 -0.002 0.000 0.942 167 R CB 1.023 31.322 30.300 -0.002 0.000 1.251 167 R HN 0.169 nan 8.270 nan 0.000 0.450 168 A N 3.111 125.929 122.820 -0.003 0.000 2.599 168 A HA 0.629 4.949 4.320 -0.000 0.000 0.257 168 A C -0.522 177.061 177.584 -0.003 0.000 1.641 168 A CA -0.687 51.348 52.037 -0.003 0.000 0.842 168 A CB 0.502 19.500 19.000 -0.004 0.000 1.599 168 A HN 0.637 nan 8.150 nan 0.000 0.585 169 L N -0.908 120.313 121.223 -0.004 0.000 2.409 169 L HA 0.602 4.942 4.340 -0.000 0.000 0.272 169 L C -0.293 176.574 176.870 -0.004 0.000 0.980 169 L CA -0.791 54.047 54.840 -0.003 0.000 0.826 169 L CB 1.662 43.719 42.059 -0.003 0.000 1.268 169 L HN 0.769 nan 8.230 nan 0.000 0.407 170 A N 5.823 128.641 122.820 -0.004 0.000 2.302 170 A HA 0.696 5.016 4.320 -0.000 0.000 0.295 170 A C -0.408 177.174 177.584 -0.004 0.000 1.235 170 A CA -0.318 51.716 52.037 -0.004 0.000 0.876 170 A CB 0.079 19.077 19.000 -0.003 0.000 1.133 170 A HN 0.782 nan 8.150 nan 0.000 0.533 171 R N 1.817 122.313 120.500 -0.006 0.000 2.647 171 R HA 0.464 4.804 4.340 -0.000 0.000 0.260 171 R C -1.190 175.104 176.300 -0.011 0.000 1.154 171 R CA -0.758 55.338 56.100 -0.007 0.000 1.029 171 R CB 0.684 30.980 30.300 -0.006 0.000 1.262 171 R HN 0.631 nan 8.270 nan 0.000 0.437 172 E N 2.007 122.201 120.200 -0.010 0.000 2.283 172 E HA 0.432 4.782 4.350 -0.000 0.000 0.271 172 E C -0.834 175.754 176.600 -0.021 0.000 1.031 172 E CA -0.935 55.455 56.400 -0.015 0.000 0.868 172 E CB 1.665 31.359 29.700 -0.011 0.000 1.094 172 E HN 0.321 nan 8.360 nan 0.000 0.401 173 V N 2.711 122.603 119.914 -0.036 0.000 2.364 173 V HA 0.077 4.197 4.120 -0.000 0.000 0.272 173 V C 0.016 176.080 176.094 -0.051 0.000 1.036 173 V CA -0.600 61.665 62.300 -0.058 0.000 0.880 173 V CB 1.116 32.880 31.823 -0.098 0.000 0.991 173 V HN 0.820 nan 8.190 nan 0.000 0.460 174 D N 4.189 124.575 120.400 -0.024 0.000 2.826 174 D HA -0.022 4.618 4.640 -0.000 0.000 0.229 174 D C 1.140 177.443 176.300 0.006 0.000 1.091 174 D CA 0.037 54.046 54.000 0.014 0.000 1.061 174 D CB 0.022 40.858 40.800 0.061 0.000 1.155 174 D HN 0.452 nan 8.370 nan 0.000 0.450 175 L N 1.957 123.147 121.223 -0.055 0.000 1.965 175 L HA -0.289 4.051 4.340 -0.000 0.000 0.226 175 L C 2.266 179.155 176.870 0.032 0.000 1.083 175 L CA 2.005 56.795 54.840 -0.085 0.000 0.790 175 L CB -0.713 41.306 42.059 -0.067 0.000 0.898 175 L HN 0.145 nan 8.230 nan 0.000 0.439 176 K N -0.045 120.378 120.400 0.039 0.000 2.037 176 K HA -0.357 3.963 4.320 -0.000 0.000 0.229 176 K C 2.037 178.702 176.600 0.109 0.000 1.040 176 K CA 2.365 58.688 56.287 0.061 0.000 0.981 176 K CB -1.244 31.281 32.500 0.041 0.000 0.749 176 K HN 0.622 nan 8.250 nan 0.000 0.451 177 D N -1.032 119.443 120.400 0.126 0.000 2.248 177 D HA -0.251 4.389 4.640 -0.000 0.000 0.191 177 D C 1.966 178.363 176.300 0.162 0.000 1.013 177 D CA 1.897 55.979 54.000 0.136 0.000 0.883 177 D CB -0.340 40.555 40.800 0.158 0.000 0.915 177 D HN 0.546 nan 8.370 nan 0.000 0.448 178 Y N 0.662 120.962 120.300 -0.000 0.000 2.163 178 Y HA -0.169 4.381 4.550 -0.000 0.000 0.288 178 Y C 2.661 178.561 175.900 -0.000 0.000 1.136 178 Y CA 1.397 59.496 58.100 -0.001 0.000 1.147 178 Y CB -0.221 38.239 38.460 -0.001 0.000 0.987 178 Y HN 0.180 nan 8.280 nan 0.000 0.509 179 E N 0.306 120.606 120.200 0.166 0.000 2.209 179 E HA -0.214 4.136 4.350 -0.000 0.000 0.196 179 E C 0.967 177.597 176.600 0.050 0.000 0.993 179 E CA 1.703 58.154 56.400 0.086 0.000 0.819 179 E CB -0.248 29.490 29.700 0.063 0.000 0.745 179 E HN 0.426 nan 8.360 nan 0.000 0.477 180 D N 1.186 121.614 120.400 0.047 0.000 2.083 180 D HA -0.139 4.501 4.640 -0.000 0.000 0.199 180 D C 1.910 178.209 176.300 -0.001 0.000 0.980 180 D CA 1.515 55.527 54.000 0.020 0.000 0.851 180 D CB -0.252 40.559 40.800 0.019 0.000 0.997 180 D HN 0.211 nan 8.370 nan 0.000 0.449 181 Q N -0.140 119.645 119.800 -0.025 0.000 2.443 181 Q HA -0.160 4.180 4.340 -0.000 0.000 0.213 181 Q C 1.815 177.790 176.000 -0.043 0.000 0.982 181 Q CA 0.669 56.438 55.803 -0.055 0.000 0.894 181 Q CB 0.097 28.763 28.738 -0.120 0.000 0.947 181 Q HN 0.305 nan 8.270 nan 0.000 0.480 182 Q N 0.303 120.094 119.800 -0.015 0.000 2.187 182 Q HA -0.071 4.269 4.340 -0.000 0.000 0.199 182 Q C 1.512 177.513 176.000 0.001 0.000 0.957 182 Q CA 1.160 56.964 55.803 0.001 0.000 0.857 182 Q CB 0.208 28.965 28.738 0.032 0.000 0.929 182 Q HN 0.375 nan 8.270 nan 0.000 0.453 183 K N 0.274 120.675 120.400 0.002 0.000 2.098 183 K HA -0.010 4.310 4.320 -0.000 0.000 0.203 183 K C 1.967 178.565 176.600 -0.003 0.000 1.051 183 K CA 0.436 56.724 56.287 0.002 0.000 0.957 183 K CB 0.054 32.557 32.500 0.005 0.000 0.738 183 K HN 0.182 nan 8.250 nan 0.000 0.447 184 Q N 1.077 120.872 119.800 -0.008 0.000 2.443 184 Q HA -0.123 4.217 4.340 -0.000 0.000 0.213 184 Q C 1.933 177.926 176.000 -0.012 0.000 0.982 184 Q CA 0.618 56.414 55.803 -0.011 0.000 0.894 184 Q CB -0.062 28.666 28.738 -0.017 0.000 0.947 184 Q HN 0.313 nan 8.270 nan 0.000 0.480 185 L N 0.714 121.929 121.223 -0.012 0.000 2.022 185 L HA -0.091 4.249 4.340 -0.000 0.000 0.204 185 L C 1.265 178.132 176.870 -0.006 0.000 1.076 185 L CA 1.875 56.708 54.840 -0.012 0.000 0.749 185 L CB -0.355 41.697 42.059 -0.012 0.000 0.903 185 L HN 0.174 nan 8.230 nan 0.000 0.439 186 E N -0.283 119.916 120.200 -0.003 0.000 2.463 186 E HA -0.087 4.263 4.350 -0.000 0.000 0.191 186 E C 1.561 178.161 176.600 -0.000 0.000 1.083 186 E CA -0.026 56.373 56.400 -0.000 0.000 0.872 186 E CB 0.265 29.966 29.700 0.002 0.000 0.966 186 E HN 0.651 nan 8.360 nan 0.000 0.491 187 Q N -0.452 119.347 119.800 -0.002 0.000 2.384 187 Q HA 0.042 4.382 4.340 -0.000 0.000 0.207 187 Q C 1.293 177.291 176.000 -0.002 0.000 0.904 187 Q CA 0.377 56.179 55.803 -0.001 0.000 0.933 187 Q CB 1.085 29.822 28.738 -0.002 0.000 1.077 187 Q HN 0.117 nan 8.270 nan 0.000 0.522 188 V N -0.139 119.773 119.914 -0.003 0.000 3.477 188 V HA 0.107 4.227 4.120 -0.000 0.000 0.297 188 V C 1.347 177.441 176.094 -0.001 0.000 1.433 188 V CA 0.306 62.605 62.300 -0.002 0.000 1.052 188 V CB 0.413 32.234 31.823 -0.004 0.000 0.895 188 V HN 0.253 nan 8.190 nan 0.000 0.438 189 I N 0.686 121.256 120.570 -0.001 0.000 3.645 189 I HA 0.216 4.386 4.170 -0.000 0.000 0.300 189 I C 1.648 177.766 176.117 0.001 0.000 1.260 189 I CA 0.829 62.129 61.300 0.000 0.000 1.365 189 I CB 0.287 38.288 38.000 0.000 0.000 1.077 189 I HN 0.290 nan 8.210 nan 0.000 0.439 190 A N 0.589 123.409 122.820 0.001 0.000 3.106 190 A HA 0.400 4.720 4.320 -0.000 0.000 0.306 190 A C 0.505 178.089 177.584 0.001 0.000 1.192 190 A CA 0.039 52.077 52.037 0.001 0.000 0.994 190 A CB -0.163 18.838 19.000 0.001 0.000 1.107 190 A HN 0.111 nan 8.150 nan 0.000 0.585 191 K N 0.391 120.792 120.400 0.001 0.000 3.066 191 K HA 0.152 4.472 4.320 -0.000 0.000 0.168 191 K C -1.113 175.488 176.600 0.002 0.000 1.076 191 K CA 0.002 56.289 56.287 0.001 0.000 1.082 191 K CB 0.244 32.744 32.500 0.001 0.000 0.700 191 K HN 0.494 nan 8.250 nan 0.000 0.403 192 D N 0.000 120.401 120.400 0.002 0.000 0.000 192 D HA 0.000 4.640 4.640 -0.000 0.000 0.000 192 D CA 0.000 54.002 54.000 0.003 0.000 0.000 192 D CB 0.000 40.803 40.800 0.005 0.000 0.000 192 D HN 0.000 nan 8.370 nan 0.000 0.000