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 3nih_1_A DATA FIRST_RESID 115 DATA SEQUENCE VHKHTGRNCG RKFKIGEPLY RCHECGCDDT CVLCIHCFNP KDHVNHHVCT DATA SEQUENCE DICTEFTSGI CDCGDEEAWN SPLHCKAEE 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 115 V HA 0.000 nan 4.120 nan 0.000 0.244 115 V C 0.000 175.870 176.094 -0.373 0.000 1.182 115 V CA 0.000 62.056 62.300 -0.406 0.000 1.235 115 V CB 0.000 31.696 31.823 -0.212 0.000 1.184 116 H N -0.510 118.509 119.070 -0.084 0.000 2.533 116 H HA 0.199 4.757 4.556 0.003 0.000 0.271 116 H C 0.407 175.765 175.328 0.050 0.000 1.000 116 H CA -0.192 55.824 56.048 -0.054 0.000 1.149 116 H CB 0.177 29.852 29.762 -0.144 0.000 1.375 116 H HN 0.456 nan 8.280 nan 0.000 0.582 117 K N 1.623 122.063 120.400 0.067 0.000 2.485 117 K HA -0.054 4.268 4.320 0.003 0.000 0.277 117 K C 0.470 177.114 176.600 0.073 0.000 0.990 117 K CA 0.351 56.647 56.287 0.015 0.000 0.994 117 K CB 0.110 32.589 32.500 -0.036 0.000 0.906 117 K HN 0.557 nan 8.250 nan 0.000 0.488 118 H N -1.356 117.729 119.070 0.025 0.000 2.924 118 H HA 0.154 4.712 4.556 0.003 0.000 0.229 118 H C -0.582 174.756 175.328 0.017 0.000 1.345 118 H CA -0.711 55.350 56.048 0.022 0.000 1.044 118 H CB -0.034 29.747 29.762 0.032 0.000 2.221 118 H HN 0.398 nan 8.280 nan 0.000 0.574 119 T N 0.862 115.337 114.554 -0.133 0.000 2.800 119 T HA 0.274 4.626 4.350 0.003 0.000 0.283 119 T C 1.519 176.206 174.700 -0.022 0.000 0.999 119 T CA 2.002 64.033 62.100 -0.116 0.000 1.176 119 T CB -0.560 68.260 68.868 -0.081 0.000 0.973 119 T HN 1.296 nan 8.240 nan 0.000 0.519 120 G N 4.221 113.016 108.800 -0.007 0.000 2.157 120 G HA2 -0.211 3.751 3.960 0.003 0.000 0.248 120 G HA3 -0.211 3.751 3.960 0.003 0.000 0.248 120 G C -0.010 174.931 174.900 0.068 0.000 0.979 120 G CA 0.398 45.514 45.100 0.028 0.000 0.650 120 G HN 1.112 nan 8.290 nan 0.000 0.529 121 R N -1.019 119.562 120.500 0.134 0.000 2.766 121 R HA 0.621 4.962 4.340 0.003 0.000 0.270 121 R C -0.099 176.359 176.300 0.263 0.000 1.035 121 R CA -0.609 55.584 56.100 0.155 0.000 0.911 121 R CB 0.160 30.527 30.300 0.111 0.000 1.243 121 R HN 0.219 nan 8.270 nan 0.000 0.460 122 N N 0.050 118.825 118.700 0.126 0.000 2.444 122 N HA -0.026 4.716 4.740 0.003 0.000 0.255 122 N C 0.448 175.785 175.510 -0.288 0.000 1.255 122 N CA -0.272 52.793 53.050 0.024 0.000 0.933 122 N CB 1.402 39.901 38.487 0.020 0.000 1.143 122 N HN 0.729 nan 8.380 nan 0.000 0.453 123 C N 1.293 120.173 119.300 -0.701 0.000 2.548 123 C HA 0.150 4.611 4.460 0.003 0.000 0.284 123 C C 2.005 176.812 174.990 -0.306 0.000 1.252 123 C CA 2.022 60.518 59.018 -0.870 0.000 1.725 123 C CB -1.909 25.445 27.740 -0.644 0.000 2.098 123 C HN 0.981 nan 8.230 nan 0.000 0.471 124 G N 0.691 109.384 108.800 -0.177 0.000 2.175 124 G HA2 -0.329 3.633 3.960 0.003 0.000 0.265 124 G HA3 -0.329 3.633 3.960 0.003 0.000 0.265 124 G C 0.411 175.237 174.900 -0.123 0.000 0.979 124 G CA 0.694 45.734 45.100 -0.100 0.000 0.663 124 G HN 0.996 nan 8.290 nan 0.000 0.533 125 R N 0.303 120.698 120.500 -0.175 0.000 2.480 125 R HA 0.269 4.611 4.340 0.003 0.000 0.303 125 R C 0.600 176.706 176.300 -0.322 0.000 0.985 125 R CA 0.140 56.117 56.100 -0.204 0.000 1.051 125 R CB 0.230 30.408 30.300 -0.204 0.000 0.935 125 R HN 0.167 nan 8.270 nan 0.000 0.410 126 K N 4.790 125.073 120.400 -0.196 0.000 2.339 126 K HA 0.087 4.409 4.320 0.003 0.000 0.286 126 K C -1.063 175.431 176.600 -0.177 0.000 1.050 126 K CA -0.056 56.144 56.287 -0.144 0.000 0.956 126 K CB 0.363 32.842 32.500 -0.034 0.000 0.990 126 K HN 0.307 nan 8.250 nan 0.000 0.475 127 F N 3.231 123.200 119.950 0.031 0.000 2.471 127 F HA 0.215 4.743 4.527 0.001 0.000 0.353 127 F C 0.830 176.639 175.800 0.015 0.000 1.113 127 F CA 0.115 58.130 58.000 0.024 0.000 1.262 127 F CB 0.755 39.767 39.000 0.020 0.000 1.146 127 F HN 0.341 nan 8.300 nan 0.000 0.578 128 K N 2.688 123.210 120.400 0.203 0.000 2.118 128 K HA 0.524 4.846 4.320 0.003 0.000 0.254 128 K C -0.568 176.093 176.600 0.101 0.000 0.961 128 K CA -0.815 55.541 56.287 0.114 0.000 0.876 128 K CB 1.448 33.995 32.500 0.078 0.000 1.077 128 K HN 0.430 nan 8.250 nan 0.000 0.440 129 I N 2.005 122.607 120.570 0.052 0.000 2.741 129 I HA -0.099 4.073 4.170 0.003 0.000 0.288 129 I C 1.298 177.429 176.117 0.023 0.000 1.192 129 I CA 1.247 62.561 61.300 0.023 0.000 1.426 129 I CB -0.004 37.992 38.000 -0.005 0.000 1.367 129 I HN 1.028 nan 8.210 nan 0.000 0.563 130 G N 3.946 112.753 108.800 0.012 0.000 2.194 130 G HA2 -0.201 3.761 3.960 0.003 0.000 0.236 130 G HA3 -0.201 3.761 3.960 0.003 0.000 0.236 130 G C 0.120 175.026 174.900 0.010 0.000 0.987 130 G CA -0.448 44.655 45.100 0.005 0.000 0.635 130 G HN 0.624 nan 8.290 nan 0.000 0.520 131 E N 1.509 121.731 120.200 0.038 0.000 2.349 131 E HA 0.422 4.774 4.350 0.003 0.000 0.265 131 E C -2.438 174.168 176.600 0.010 0.000 1.064 131 E CA -1.710 54.728 56.400 0.064 0.000 0.886 131 E CB 1.015 30.815 29.700 0.167 0.000 1.036 131 E HN 0.177 nan 8.360 nan 0.000 0.413 132 P HA 0.119 nan 4.420 nan 0.000 0.280 132 P C -1.108 176.126 177.300 -0.111 0.000 1.244 132 P CA -0.282 62.741 63.100 -0.128 0.000 0.784 132 P CB 0.406 32.044 31.700 -0.104 0.000 0.913 133 L N 1.184 122.192 121.223 -0.357 0.000 2.381 133 L HA 0.688 5.030 4.340 0.003 0.000 0.268 133 L C -1.291 175.340 176.870 -0.398 0.000 0.997 133 L CA -0.882 53.742 54.840 -0.359 0.000 0.818 133 L CB 1.456 43.066 42.059 -0.749 0.000 1.310 133 L HN 0.218 nan 8.230 nan 0.000 0.416 134 Y N 1.275 121.494 120.300 -0.135 0.000 2.350 134 Y HA 0.746 5.296 4.550 -0.000 0.000 0.338 134 Y C 0.061 175.955 175.900 -0.010 0.000 0.961 134 Y CA -0.556 57.421 58.100 -0.205 0.000 1.100 134 Y CB 2.081 40.258 38.460 -0.471 0.000 1.179 134 Y HN 0.551 nan 8.280 nan 0.000 0.454 135 R N 1.484 122.045 120.500 0.102 0.000 2.854 135 R HA 0.761 5.103 4.340 0.003 0.000 0.271 135 R C -1.599 174.817 176.300 0.193 0.000 0.996 135 R CA -0.864 55.351 56.100 0.192 0.000 0.961 135 R CB 2.215 32.579 30.300 0.106 0.000 1.182 135 R HN 0.710 nan 8.270 nan 0.000 0.479 136 C N 1.717 121.183 119.300 0.277 0.000 2.397 136 C HA 0.260 4.722 4.460 0.003 0.000 0.325 136 C C 1.446 176.594 174.990 0.264 0.000 1.201 136 C CA -0.483 58.697 59.018 0.270 0.000 1.377 136 C CB 0.170 28.072 27.740 0.270 0.000 2.038 136 C HN 1.091 nan 8.230 nan 0.000 0.457 137 H N 2.478 121.643 119.070 0.158 0.000 2.319 137 H HA -0.131 4.426 4.556 0.002 0.000 0.297 137 H C 1.544 176.920 175.328 0.080 0.000 1.097 137 H CA 3.019 59.125 56.048 0.097 0.000 1.285 137 H CB 0.510 30.312 29.762 0.066 0.000 1.368 137 H HN 0.827 nan 8.280 nan 0.000 0.495 138 E N -0.729 119.512 120.200 0.069 0.000 2.028 138 E HA -0.077 4.275 4.350 0.003 0.000 0.190 138 E C 2.604 179.226 176.600 0.036 0.000 0.984 138 E CA 1.431 57.800 56.400 -0.050 0.000 0.800 138 E CB -0.423 29.128 29.700 -0.248 0.000 0.758 138 E HN 0.500 nan 8.360 nan 0.000 0.448 139 C N 0.513 119.938 119.300 0.209 0.000 2.467 139 C HA 0.220 4.682 4.460 0.003 0.000 0.279 139 C C 1.579 176.871 174.990 0.503 0.000 1.347 139 C CA 0.023 59.275 59.018 0.389 0.000 1.748 139 C CB -1.168 26.901 27.740 0.550 0.000 1.977 139 C HN 0.352 nan 8.230 nan 0.000 0.501 140 G N -0.762 108.273 108.800 0.393 0.000 2.406 140 G HA2 0.303 4.265 3.960 0.003 0.000 0.251 140 G HA3 0.303 4.265 3.960 0.003 0.000 0.251 140 G C 0.739 175.597 174.900 -0.071 0.000 1.271 140 G CA -0.260 44.889 45.100 0.081 0.000 0.859 140 G HN 0.461 nan 8.290 nan 0.000 0.540 141 C N 1.210 120.396 119.300 -0.191 0.000 2.429 141 C HA 0.080 4.542 4.460 0.003 0.000 0.277 141 C C 1.226 176.135 174.990 -0.135 0.000 1.262 141 C CA 1.375 60.305 59.018 -0.147 0.000 1.733 141 C CB -0.959 26.677 27.740 -0.174 0.000 2.010 141 C HN 0.924 nan 8.230 nan 0.000 0.483 142 D N -2.384 117.922 120.400 -0.156 0.000 2.752 142 D HA 0.185 4.827 4.640 0.003 0.000 0.313 142 D C -0.355 175.887 176.300 -0.096 0.000 1.225 142 D CA -0.521 53.413 54.000 -0.110 0.000 0.976 142 D CB -0.100 40.645 40.800 -0.091 0.000 1.443 142 D HN -0.236 nan 8.370 nan 0.000 0.515 143 D N -1.045 119.321 120.400 -0.056 0.000 2.392 143 D HA -0.034 4.608 4.640 0.003 0.000 0.228 143 D C 1.268 177.542 176.300 -0.042 0.000 1.003 143 D CA 1.342 55.324 54.000 -0.030 0.000 0.917 143 D CB -0.044 40.748 40.800 -0.014 0.000 0.890 143 D HN 0.564 nan 8.370 nan 0.000 0.532 144 T N -2.897 111.617 114.554 -0.067 0.000 3.040 144 T HA 0.063 4.415 4.350 0.003 0.000 0.250 144 T C 0.987 175.641 174.700 -0.078 0.000 1.058 144 T CA -0.362 61.703 62.100 -0.058 0.000 0.988 144 T CB -0.376 68.461 68.868 -0.051 0.000 0.993 144 T HN -0.058 nan 8.240 nan 0.000 0.519 145 C N 2.841 122.045 119.300 -0.159 0.000 2.482 145 C HA 0.746 5.208 4.460 0.003 0.000 0.378 145 C C 0.287 175.250 174.990 -0.045 0.000 1.284 145 C CA -0.843 57.987 59.018 -0.315 0.000 1.826 145 C CB -0.936 26.352 27.740 -0.754 0.000 2.473 145 C HN 0.428 nan 8.230 nan 0.000 0.562 146 V N 4.768 124.809 119.914 0.212 0.000 3.114 146 V HA 0.610 4.732 4.120 0.003 0.000 0.308 146 V C -0.476 176.013 176.094 0.658 0.000 1.168 146 V CA -0.646 61.911 62.300 0.429 0.000 1.015 146 V CB 1.978 33.930 31.823 0.215 0.000 1.050 146 V HN 0.672 nan 8.190 nan 0.000 0.433 147 L N 2.091 123.669 121.223 0.590 0.000 2.381 147 L HA 0.661 5.003 4.340 0.003 0.000 0.268 147 L C 0.143 177.361 176.870 0.579 0.000 0.997 147 L CA -0.518 54.627 54.840 0.507 0.000 0.818 147 L CB 1.968 44.247 42.059 0.367 0.000 1.310 147 L HN 0.991 nan 8.230 nan 0.000 0.416 148 C N 0.469 120.029 119.300 0.432 0.000 2.553 148 C HA 0.329 4.791 4.460 0.003 0.000 0.345 148 C C 1.822 176.937 174.990 0.208 0.000 1.369 148 C CA -0.590 58.650 59.018 0.370 0.000 2.447 148 C CB 0.398 28.137 27.740 -0.001 0.000 2.358 148 C HN 0.977 nan 8.230 nan 0.000 0.676 149 I N 0.339 120.956 120.570 0.078 0.000 2.493 149 I HA -0.125 4.047 4.170 0.003 0.000 0.254 149 I C 2.339 178.356 176.117 -0.165 0.000 1.160 149 I CA 1.384 62.654 61.300 -0.050 0.000 1.445 149 I CB -0.293 37.689 38.000 -0.030 0.000 1.086 149 I HN 0.797 nan 8.210 nan 0.000 0.433 150 H N -1.512 117.545 119.070 -0.022 0.000 2.529 150 H HA -0.037 4.521 4.556 0.003 0.000 0.277 150 H C 2.101 177.443 175.328 0.023 0.000 0.999 150 H CA 1.146 57.153 56.048 -0.069 0.000 1.256 150 H CB 0.073 29.663 29.762 -0.286 0.000 1.402 150 H HN 0.385 nan 8.280 nan 0.000 0.566 151 C N -0.397 118.982 119.300 0.131 0.000 2.535 151 C HA 0.108 4.570 4.460 0.003 0.000 0.310 151 C C 0.935 175.954 174.990 0.049 0.000 1.344 151 C CA -0.682 58.411 59.018 0.125 0.000 1.831 151 C CB -0.654 27.189 27.740 0.171 0.000 2.284 151 C HN 0.437 nan 8.230 nan 0.000 0.523 152 F N 3.547 123.408 119.950 -0.148 0.000 2.590 152 F HA 0.214 4.738 4.527 -0.005 0.000 0.389 152 F C 0.219 175.908 175.800 -0.185 0.000 1.049 152 F CA 0.468 58.315 58.000 -0.255 0.000 1.199 152 F CB 0.094 38.669 39.000 -0.708 0.000 1.058 152 F HN 0.186 nan 8.300 nan 0.000 0.556 153 N N 8.394 126.660 118.700 -0.723 0.000 2.476 153 N HA 0.331 5.073 4.740 0.003 0.000 0.257 153 N C -2.129 172.912 175.510 -0.782 0.000 0.970 153 N CA -2.366 50.352 53.050 -0.553 0.000 0.938 153 N CB 1.890 40.188 38.487 -0.315 0.000 1.144 153 N HN 0.233 nan 8.380 nan 0.000 0.500 154 P HA -0.093 nan 4.420 nan 0.000 0.219 154 P C 0.688 177.839 177.300 -0.248 0.000 1.146 154 P CA 1.346 64.276 63.100 -0.284 0.000 0.808 154 P CB 0.470 32.152 31.700 -0.030 0.000 0.779 155 K N -0.705 119.536 120.400 -0.265 0.000 2.209 155 K HA -0.121 4.201 4.320 0.003 0.000 0.204 155 K C 1.376 177.775 176.600 -0.334 0.000 1.048 155 K CA 1.134 57.274 56.287 -0.246 0.000 0.940 155 K CB -0.358 32.015 32.500 -0.212 0.000 0.729 155 K HN 0.153 nan 8.250 nan 0.000 0.451 156 D N -0.358 119.743 120.400 -0.499 0.000 2.317 156 D HA -0.059 4.583 4.640 0.003 0.000 0.211 156 D C 0.529 176.250 176.300 -0.965 0.000 0.966 156 D CA 1.004 54.567 54.000 -0.728 0.000 0.876 156 D CB 0.233 40.432 40.800 -1.000 0.000 0.927 156 D HN 0.352 nan 8.370 nan 0.000 0.519 157 H N -0.298 118.543 119.070 -0.382 0.000 2.651 157 H HA 0.217 4.772 4.556 -0.001 0.000 0.241 157 H C -0.160 174.970 175.328 -0.330 0.000 1.225 157 H CA -0.243 55.551 56.048 -0.424 0.000 0.942 157 H CB 0.401 30.163 29.762 0.001 0.000 1.996 157 H HN -0.160 nan 8.280 nan 0.000 0.600 158 V N 1.778 121.511 119.914 -0.303 0.000 2.493 158 V HA -0.100 4.022 4.120 0.003 0.000 0.292 158 V C 0.915 176.971 176.094 -0.063 0.000 1.016 158 V CA 0.509 62.729 62.300 -0.133 0.000 1.097 158 V CB -0.301 31.451 31.823 -0.118 0.000 0.947 158 V HN 0.749 nan 8.190 nan 0.000 0.479 159 N N 1.615 120.323 118.700 0.013 0.000 2.713 159 N HA -0.207 4.535 4.740 0.003 0.000 0.251 159 N C 0.333 175.895 175.510 0.087 0.000 1.117 159 N CA 0.776 53.840 53.050 0.025 0.000 0.770 159 N CB -1.009 37.495 38.487 0.028 0.000 1.137 159 N HN 0.872 nan 8.380 nan 0.000 0.566 160 H N -0.555 118.525 119.070 0.017 0.000 2.660 160 H HA 0.099 4.661 4.556 0.009 0.000 0.374 160 H C 0.071 175.373 175.328 -0.045 0.000 1.291 160 H CA -0.231 55.868 56.048 0.084 0.000 1.437 160 H CB 0.456 30.366 29.762 0.245 0.000 1.509 160 H HN 0.207 nan 8.280 nan 0.000 0.614 161 H N 0.670 119.890 119.070 0.250 0.000 2.821 161 H HA 0.178 4.740 4.556 0.010 0.000 0.262 161 H C -0.671 174.760 175.328 0.171 0.000 1.402 161 H CA -0.318 55.827 56.048 0.163 0.000 1.293 161 H CB -0.102 29.711 29.762 0.085 0.000 1.533 161 H HN 0.123 nan 8.280 nan 0.000 0.528 162 V N 2.290 122.328 119.914 0.207 0.000 2.432 162 V HA 0.032 4.154 4.120 0.003 0.000 0.275 162 V C 0.276 176.411 176.094 0.067 0.000 1.043 162 V CA -0.620 61.774 62.300 0.158 0.000 0.925 162 V CB 1.233 33.171 31.823 0.192 0.000 0.985 162 V HN 0.777 nan 8.190 nan 0.000 0.466 163 C N 5.692 125.008 119.300 0.026 0.000 2.239 163 C HA 0.613 5.075 4.460 0.003 0.000 0.323 163 C C 0.729 175.611 174.990 -0.180 0.000 1.205 163 C CA -0.340 58.649 59.018 -0.048 0.000 1.584 163 C CB -0.275 27.454 27.740 -0.018 0.000 2.201 163 C HN 1.007 nan 8.230 nan 0.000 0.475 164 T N 4.513 118.903 114.554 -0.273 0.000 2.743 164 T HA 0.443 4.795 4.350 0.003 0.000 0.292 164 T C -0.458 174.018 174.700 -0.374 0.000 0.972 164 T CA -0.169 61.618 62.100 -0.522 0.000 0.967 164 T CB 0.271 68.586 68.868 -0.921 0.000 0.926 164 T HN 0.781 nan 8.240 nan 0.000 0.459 165 D N 3.281 123.459 120.400 -0.369 0.000 2.340 165 D HA 0.447 5.089 4.640 0.003 0.000 0.243 165 D C -0.165 175.982 176.300 -0.255 0.000 0.988 165 D CA -0.594 53.253 54.000 -0.254 0.000 0.959 165 D CB 1.603 42.280 40.800 -0.204 0.000 1.226 165 D HN 0.446 nan 8.370 nan 0.000 0.509 166 I N 1.426 121.893 120.570 -0.171 0.000 2.321 166 I HA 0.092 4.264 4.170 0.003 0.000 0.291 166 I C 0.649 176.699 176.117 -0.111 0.000 0.998 166 I CA -0.586 60.635 61.300 -0.131 0.000 1.227 166 I CB 0.876 38.826 38.000 -0.084 0.000 1.368 166 I HN 0.316 nan 8.210 nan 0.000 0.466 167 C N 7.273 126.501 119.300 -0.121 0.000 2.611 167 C HA 0.298 4.759 4.460 0.003 0.000 0.416 167 C C 1.318 176.291 174.990 -0.029 0.000 1.366 167 C CA 0.190 59.149 59.018 -0.097 0.000 1.761 167 C CB -0.595 27.095 27.740 -0.083 0.000 2.619 167 C HN 0.993 nan 8.230 nan 0.000 0.606 168 T N 1.714 116.268 114.554 0.001 0.000 2.844 168 T HA 0.323 4.675 4.350 0.003 0.000 0.274 168 T C 0.952 175.641 174.700 -0.018 0.000 0.991 168 T CA -0.202 61.918 62.100 0.033 0.000 0.983 168 T CB 0.932 69.895 68.868 0.159 0.000 1.310 168 T HN 0.788 nan 8.240 nan 0.000 0.596 169 E N -0.366 119.758 120.200 -0.126 0.000 2.106 169 E HA -0.077 4.275 4.350 0.003 0.000 0.192 169 E C 1.527 177.971 176.600 -0.262 0.000 0.984 169 E CA 0.989 57.230 56.400 -0.265 0.000 0.806 169 E CB -0.228 29.193 29.700 -0.465 0.000 0.750 169 E HN 0.689 nan 8.360 nan 0.000 0.458 170 F N 1.735 121.676 119.950 -0.014 0.000 2.039 170 F HA -0.107 4.422 4.527 0.002 0.000 0.294 170 F C 1.770 177.559 175.800 -0.019 0.000 1.130 170 F CA 1.149 59.139 58.000 -0.016 0.000 1.189 170 F CB -1.123 37.865 39.000 -0.021 0.000 0.983 170 F HN -0.076 nan 8.300 nan 0.000 0.471 171 T N -0.130 114.528 114.554 0.172 0.000 2.916 171 T HA 0.421 4.773 4.350 0.003 0.000 0.303 171 T C -0.240 174.481 174.700 0.035 0.000 1.025 171 T CA -0.253 61.884 62.100 0.062 0.000 1.142 171 T CB 0.961 69.829 68.868 -0.000 0.000 0.947 171 T HN 0.336 nan 8.240 nan 0.000 0.544 172 S N 0.976 116.700 115.700 0.040 0.000 2.563 172 S HA 0.788 5.259 4.470 0.003 0.000 0.279 172 S C -0.266 174.398 174.600 0.107 0.000 1.155 172 S CA -0.377 57.866 58.200 0.072 0.000 0.928 172 S CB 1.418 64.650 63.200 0.053 0.000 1.107 172 S HN 1.713 nan 8.310 nan 0.000 0.462 173 G N 1.525 110.448 108.800 0.204 0.000 2.392 173 G HA2 0.534 4.496 3.960 0.003 0.000 0.260 173 G HA3 0.534 4.496 3.960 0.003 0.000 0.260 173 G C -1.627 173.475 174.900 0.337 0.000 1.226 173 G CA -0.176 45.058 45.100 0.225 0.000 0.913 173 G HN 1.752 nan 8.290 nan 0.000 0.483 174 I N -2.204 118.530 120.570 0.272 0.000 2.828 174 I HA 0.722 4.893 4.170 0.003 0.000 0.302 174 I C 0.112 176.344 176.117 0.192 0.000 1.101 174 I CA -1.216 60.147 61.300 0.105 0.000 1.031 174 I CB 1.951 39.968 38.000 0.029 0.000 1.231 174 I HN 0.741 nan 8.210 nan 0.000 0.427 175 C N 4.153 123.431 119.300 -0.037 0.000 2.637 175 C HA 0.253 4.715 4.460 0.003 0.000 0.418 175 C C 1.084 176.175 174.990 0.168 0.000 1.319 175 C CA 0.057 59.149 59.018 0.124 0.000 1.949 175 C CB -0.328 27.373 27.740 -0.065 0.000 2.639 175 C HN 0.910 nan 8.230 nan 0.000 0.594 176 D N 2.963 123.568 120.400 0.341 0.000 2.349 176 D HA 0.057 4.699 4.640 0.003 0.000 0.214 176 D C 0.796 177.436 176.300 0.566 0.000 1.063 176 D CA 0.166 54.391 54.000 0.375 0.000 0.847 176 D CB -0.023 40.942 40.800 0.275 0.000 0.933 176 D HN 0.712 nan 8.370 nan 0.000 0.513 177 C N 0.889 120.427 119.300 0.396 0.000 2.523 177 C HA 0.288 4.750 4.460 0.003 0.000 0.406 177 C C 1.975 177.134 174.990 0.282 0.000 1.449 177 C CA 1.510 60.691 59.018 0.271 0.000 1.588 177 C CB -1.214 26.659 27.740 0.221 0.000 2.514 177 C HN 0.748 nan 8.230 nan 0.000 0.606 178 G N 4.686 113.657 108.800 0.285 0.000 2.205 178 G HA2 -0.211 3.751 3.960 0.003 0.000 0.261 178 G HA3 -0.211 3.751 3.960 0.003 0.000 0.261 178 G C -0.065 174.969 174.900 0.224 0.000 0.980 178 G CA 0.496 45.757 45.100 0.268 0.000 0.632 178 G HN 0.907 nan 8.290 nan 0.000 0.533 179 D N 0.934 121.502 120.400 0.279 0.000 2.479 179 D HA 0.423 5.065 4.640 0.003 0.000 0.218 179 D C 1.502 177.961 176.300 0.266 0.000 1.131 179 D CA -0.531 53.594 54.000 0.208 0.000 0.916 179 D CB 0.408 41.293 40.800 0.143 0.000 1.022 179 D HN 0.209 nan 8.370 nan 0.000 0.515 180 E N 2.108 122.431 120.200 0.205 0.000 2.268 180 E HA -0.172 4.180 4.350 0.003 0.000 0.195 180 E C 1.141 177.814 176.600 0.121 0.000 0.995 180 E CA 0.426 56.950 56.400 0.208 0.000 0.836 180 E CB 0.214 29.991 29.700 0.129 0.000 0.763 180 E HN 0.679 nan 8.360 nan 0.000 0.491 181 E N -0.070 120.161 120.200 0.050 0.000 2.472 181 E HA -0.074 4.278 4.350 0.003 0.000 0.200 181 E C 1.215 177.747 176.600 -0.113 0.000 1.046 181 E CA 0.557 56.948 56.400 -0.016 0.000 0.871 181 E CB 0.147 29.838 29.700 -0.016 0.000 0.806 181 E HN 0.154 nan 8.360 nan 0.000 0.533 182 A N -0.441 122.242 122.820 -0.229 0.000 2.390 182 A HA 0.168 4.490 4.320 0.003 0.000 0.232 182 A C -0.566 176.444 177.584 -0.957 0.000 1.233 182 A CA -0.428 51.228 52.037 -0.634 0.000 0.907 182 A CB 0.169 18.683 19.000 -0.810 0.000 0.967 182 A HN 0.200 nan 8.150 nan 0.000 0.512 183 W N -1.284 120.040 121.300 0.040 0.000 2.936 183 W HA 0.475 5.140 4.660 0.008 0.000 0.338 183 W C 0.281 176.819 176.519 0.032 0.000 1.121 183 W CA -0.909 56.466 57.345 0.049 0.000 1.209 183 W CB 1.090 30.589 29.460 0.064 0.000 1.420 183 W HN -0.071 nan 8.180 nan 0.000 0.516 184 N N 0.315 119.185 118.700 0.284 0.000 2.405 184 N HA 0.062 4.804 4.740 0.003 0.000 0.175 184 N C -0.150 175.450 175.510 0.150 0.000 1.051 184 N CA 0.463 53.608 53.050 0.158 0.000 0.899 184 N CB 0.512 39.063 38.487 0.106 0.000 1.000 184 N HN 0.143 nan 8.380 nan 0.000 0.451 185 S N 1.086 116.899 115.700 0.189 0.000 2.566 185 S HA 0.486 4.958 4.470 0.003 0.000 0.298 185 S C -2.627 172.007 174.600 0.055 0.000 1.083 185 S CA -1.052 57.215 58.200 0.111 0.000 0.978 185 S CB 2.570 65.838 63.200 0.113 0.000 1.073 185 S HN 0.017 nan 8.310 nan 0.000 0.491 186 P HA 0.249 nan 4.420 nan 0.000 0.271 186 P C -1.005 176.100 177.300 -0.326 0.000 1.226 186 P CA -0.137 62.876 63.100 -0.145 0.000 0.765 186 P CB 0.319 31.929 31.700 -0.149 0.000 0.835 187 L N 3.926 124.914 121.223 -0.391 0.000 2.387 187 L HA 0.379 4.721 4.340 0.003 0.000 0.266 187 L C 0.395 176.877 176.870 -0.647 0.000 1.059 187 L CA -0.826 53.735 54.840 -0.465 0.000 0.801 187 L CB 0.534 42.322 42.059 -0.452 0.000 1.223 187 L HN 0.467 nan 8.230 nan 0.000 0.456 188 H N -0.636 118.314 119.070 -0.200 0.000 2.854 188 H HA 0.179 4.737 4.556 0.005 0.000 0.275 188 H C -0.618 174.618 175.328 -0.154 0.000 1.198 188 H CA -0.558 55.395 56.048 -0.158 0.000 1.489 188 H CB 1.099 30.768 29.762 -0.154 0.000 1.519 188 H HN 0.518 nan 8.280 nan 0.000 0.503 189 C N 3.297 122.563 119.300 -0.056 0.000 2.211 189 C HA -0.122 4.340 4.460 0.003 0.000 0.393 189 C C 2.306 177.279 174.990 -0.029 0.000 1.531 189 C CA 0.605 59.597 59.018 -0.043 0.000 1.465 189 C CB -0.523 27.166 27.740 -0.083 0.000 2.534 189 C HN 0.995 nan 8.230 nan 0.000 0.592 190 K N 3.761 124.147 120.400 -0.023 0.000 2.103 190 K HA -0.154 4.168 4.320 0.003 0.000 0.207 190 K C 2.036 178.652 176.600 0.026 0.000 1.048 190 K CA 1.797 58.076 56.287 -0.014 0.000 0.930 190 K CB -0.203 32.290 32.500 -0.011 0.000 0.716 190 K HN 0.875 nan 8.250 nan 0.000 0.444 191 A N 0.795 123.654 122.820 0.066 0.000 2.070 191 A HA -0.165 4.157 4.320 0.003 0.000 0.220 191 A C 1.753 179.348 177.584 0.019 0.000 1.159 191 A CA 1.655 53.745 52.037 0.088 0.000 0.656 191 A CB -0.329 18.765 19.000 0.156 0.000 0.800 191 A HN 0.378 nan 8.150 nan 0.000 0.453 192 E N 0.205 120.393 120.200 -0.019 0.000 2.482 192 E HA 0.056 4.408 4.350 0.003 0.000 0.196 192 E C 0.585 177.168 176.600 -0.029 0.000 1.047 192 E CA 0.218 56.593 56.400 -0.042 0.000 0.869 192 E CB 0.022 29.682 29.700 -0.067 0.000 0.836 192 E HN 0.748 nan 8.360 nan 0.000 0.520 193 E N 0.000 120.188 120.200 -0.019 0.000 2.725 193 E HA 0.000 4.352 4.350 0.003 0.000 0.291 193 E CA 0.000 56.386 56.400 -0.023 0.000 0.976 193 E CB 0.000 29.681 29.700 -0.032 0.000 0.812 193 E HN 0.000 nan 8.360 nan 0.000 0.440