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 2hpc_1_J DATA FIRST_RESID 114 DATA SEQUENCE DLRSRIEVLK RKVIEKVQHI QLLQKNVRAQ LVDMKRLEVD IDIKIRScRG DATA SEQUENCE ScSRALAREV DLKDYEDQQK QLEQVIAKD 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 114 D HA 0.000 nan 4.640 nan 0.000 0.175 114 D C 0.000 176.300 176.300 0.001 0.000 2.045 114 D CA 0.000 54.000 54.000 0.001 0.000 0.868 114 D CB 0.000 40.800 40.800 0.001 0.000 0.688 115 L N 1.189 122.412 121.223 0.001 0.000 2.095 115 L HA 0.179 4.519 4.340 0.000 0.000 0.204 115 L C 1.253 178.124 176.870 0.001 0.000 1.080 115 L CA 1.438 56.279 54.840 0.001 0.000 0.759 115 L CB -0.491 41.568 42.059 0.001 0.000 0.914 115 L HN -0.000 nan 8.230 nan 0.000 0.439 116 R N -0.787 119.713 120.500 0.000 0.000 2.346 116 R HA 0.027 4.367 4.340 0.000 0.000 0.208 116 R C 1.201 177.501 176.300 0.000 0.000 1.052 116 R CA 0.507 56.607 56.100 0.000 0.000 1.116 116 R CB 0.002 30.302 30.300 0.000 0.000 1.003 116 R HN 0.314 nan 8.270 nan 0.000 0.482 117 S N -1.326 114.374 115.700 0.000 0.000 2.918 117 S HA 0.088 4.558 4.470 0.000 0.000 0.264 117 S C 1.312 175.912 174.600 0.001 0.000 1.078 117 S CA -0.480 57.721 58.200 0.000 0.000 0.918 117 S CB 0.179 63.379 63.200 0.000 0.000 0.882 117 S HN 0.097 nan 8.310 nan 0.000 0.466 118 R N 2.381 122.882 120.500 0.001 0.000 2.082 118 R HA 0.174 4.514 4.340 0.000 0.000 0.228 118 R C 1.972 178.273 176.300 0.001 0.000 1.140 118 R CA 1.770 57.871 56.100 0.001 0.000 0.920 118 R CB -0.932 29.369 30.300 0.001 0.000 0.828 118 R HN 0.380 nan 8.270 nan 0.000 0.430 119 I N 0.562 121.132 120.570 0.001 0.000 2.208 119 I HA -0.252 3.918 4.170 0.000 0.000 0.245 119 I C 2.149 178.266 176.117 0.001 0.000 1.097 119 I CA 1.501 62.802 61.300 0.001 0.000 1.363 119 I CB -0.336 37.665 38.000 0.001 0.000 1.051 119 I HN 0.325 nan 8.210 nan 0.000 0.413 120 E N 0.724 120.925 120.200 0.001 0.000 2.171 120 E HA -0.187 4.164 4.350 0.000 0.000 0.197 120 E C 1.966 178.566 176.600 0.000 0.000 0.997 120 E CA 1.260 57.660 56.400 0.000 0.000 0.810 120 E CB -0.158 29.541 29.700 -0.000 0.000 0.738 120 E HN 0.313 nan 8.360 nan 0.000 0.467 121 V N 0.353 120.267 119.914 0.001 0.000 2.871 121 V HA -0.116 4.004 4.120 0.000 0.000 0.256 121 V C 2.257 178.352 176.094 0.002 0.000 1.082 121 V CA 0.827 63.128 62.300 0.001 0.000 1.105 121 V CB -0.314 31.510 31.823 0.001 0.000 0.713 121 V HN 0.262 nan 8.190 nan 0.000 0.473 122 L N -0.396 120.828 121.223 0.002 0.000 1.973 122 L HA -0.152 4.188 4.340 0.000 0.000 0.208 122 L C 2.651 179.523 176.870 0.003 0.000 1.073 122 L CA 1.776 56.618 54.840 0.003 0.000 0.746 122 L CB -0.588 41.473 42.059 0.003 0.000 0.891 122 L HN 0.219 nan 8.230 nan 0.000 0.433 123 K N -0.116 120.285 120.400 0.002 0.000 2.034 123 K HA -0.302 4.019 4.320 0.000 0.000 0.214 123 K C 2.147 178.746 176.600 -0.001 0.000 1.051 123 K CA 2.023 58.310 56.287 0.001 0.000 0.931 123 K CB -0.301 32.199 32.500 -0.000 0.000 0.715 123 K HN 0.044 nan 8.250 nan 0.000 0.446 124 R N 1.612 122.111 120.500 -0.002 0.000 2.170 124 R HA -0.180 4.160 4.340 0.000 0.000 0.242 124 R C 1.726 178.024 176.300 -0.004 0.000 1.145 124 R CA 1.871 57.969 56.100 -0.004 0.000 0.984 124 R CB -0.128 30.170 30.300 -0.003 0.000 0.869 124 R HN -0.033 nan 8.270 nan 0.000 0.455 125 K N -0.912 119.489 120.400 0.000 0.000 2.214 125 K HA 0.133 4.453 4.320 0.000 0.000 0.201 125 K C 1.764 178.369 176.600 0.008 0.000 1.049 125 K CA 0.864 57.154 56.287 0.004 0.000 0.978 125 K CB -0.430 32.075 32.500 0.007 0.000 0.842 125 K HN 0.045 nan 8.250 nan 0.000 0.474 126 V N 0.765 120.683 119.914 0.008 0.000 2.255 126 V HA -0.235 3.886 4.120 0.000 0.000 0.247 126 V C 1.946 178.046 176.094 0.009 0.000 1.051 126 V CA 1.851 64.157 62.300 0.011 0.000 1.018 126 V CB -0.369 31.459 31.823 0.008 0.000 0.641 126 V HN 0.332 nan 8.190 nan 0.000 0.445 127 I N 0.579 121.151 120.570 0.003 0.000 2.121 127 I HA -0.359 3.811 4.170 0.000 0.000 0.243 127 I C 2.425 178.538 176.117 -0.006 0.000 1.047 127 I CA 2.412 63.710 61.300 -0.002 0.000 1.308 127 I CB -0.656 37.340 38.000 -0.007 0.000 1.015 127 I HN 0.526 nan 8.210 nan 0.000 0.410 128 E N -0.166 120.027 120.200 -0.011 0.000 2.021 128 E HA -0.287 4.063 4.350 0.000 0.000 0.200 128 E C 2.157 178.761 176.600 0.006 0.000 1.015 128 E CA 1.582 57.966 56.400 -0.027 0.000 0.824 128 E CB -0.192 29.493 29.700 -0.024 0.000 0.762 128 E HN 0.311 nan 8.360 nan 0.000 0.454 129 K N 0.445 120.869 120.400 0.040 0.000 2.097 129 K HA -0.221 4.099 4.320 0.000 0.000 0.214 129 K C 2.213 178.853 176.600 0.067 0.000 1.052 129 K CA 1.095 57.425 56.287 0.071 0.000 0.932 129 K CB -1.123 31.405 32.500 0.047 0.000 0.716 129 K HN 0.104 nan 8.250 nan 0.000 0.455 130 V N 2.026 121.962 119.914 0.036 0.000 2.282 130 V HA -0.330 3.790 4.120 0.000 0.000 0.249 130 V C 2.589 178.703 176.094 0.033 0.000 1.057 130 V CA 2.479 64.796 62.300 0.029 0.000 1.032 130 V CB -0.714 31.117 31.823 0.014 0.000 0.645 130 V HN 0.471 nan 8.190 nan 0.000 0.447 131 Q N -0.754 119.057 119.800 0.018 0.000 2.083 131 Q HA -0.168 4.173 4.340 0.000 0.000 0.198 131 Q C 1.987 178.024 176.000 0.061 0.000 0.969 131 Q CA 2.092 57.901 55.803 0.010 0.000 0.838 131 Q CB -0.840 27.875 28.738 -0.037 0.000 0.900 131 Q HN 0.731 nan 8.270 nan 0.000 0.436 132 H N -0.023 119.048 119.070 0.002 0.000 2.353 132 H HA 0.055 4.611 4.556 0.000 0.000 0.300 132 H C 0.982 176.311 175.328 0.002 0.000 1.090 132 H CA 0.921 56.971 56.048 0.002 0.000 1.327 132 H CB 0.206 29.969 29.762 0.002 0.000 1.383 132 H HN 0.248 nan 8.280 nan 0.000 0.508 133 I N 1.135 121.788 120.570 0.137 0.000 3.784 133 I HA -0.052 4.118 4.170 0.000 0.000 0.314 133 I C 0.137 176.284 176.117 0.050 0.000 1.401 133 I CA 0.454 61.793 61.300 0.066 0.000 1.254 133 I CB -0.045 37.982 38.000 0.046 0.000 1.165 133 I HN 0.314 nan 8.210 nan 0.000 0.420 134 Q N 0.758 120.593 119.800 0.058 0.000 1.858 134 Q HA 0.144 4.484 4.340 0.000 0.000 0.190 134 Q C 0.003 176.029 176.000 0.042 0.000 0.817 134 Q CA 0.027 55.854 55.803 0.039 0.000 0.910 134 Q CB 0.654 29.409 28.738 0.028 0.000 1.248 134 Q HN 0.582 nan 8.270 nan 0.000 0.397 135 L N -0.830 120.429 121.223 0.060 0.000 2.902 135 L HA 0.286 4.626 4.340 0.000 0.000 0.254 135 L C 1.185 178.084 176.870 0.049 0.000 1.115 135 L CA 0.276 55.154 54.840 0.063 0.000 0.947 135 L CB 0.395 42.521 42.059 0.112 0.000 1.369 135 L HN 0.180 nan 8.230 nan 0.000 0.538 136 L N 0.113 121.361 121.223 0.042 0.000 2.023 136 L HA -0.157 4.183 4.340 0.000 0.000 0.205 136 L C 2.429 179.312 176.870 0.021 0.000 1.073 136 L CA 1.301 56.154 54.840 0.022 0.000 0.745 136 L CB -0.170 41.896 42.059 0.012 0.000 0.900 136 L HN 0.360 nan 8.230 nan 0.000 0.435 137 Q N -0.350 119.463 119.800 0.022 0.000 2.234 137 Q HA -0.294 4.046 4.340 0.000 0.000 0.206 137 Q C 1.953 177.965 176.000 0.020 0.000 0.980 137 Q CA 1.587 57.401 55.803 0.019 0.000 0.869 137 Q CB -0.080 28.669 28.738 0.018 0.000 0.912 137 Q HN 0.343 nan 8.270 nan 0.000 0.436 138 K N 0.850 121.263 120.400 0.022 0.000 2.098 138 K HA -0.005 4.315 4.320 0.000 0.000 0.203 138 K C 1.414 178.026 176.600 0.020 0.000 1.051 138 K CA 0.890 57.189 56.287 0.021 0.000 0.957 138 K CB 0.198 32.711 32.500 0.022 0.000 0.738 138 K HN 0.147 nan 8.250 nan 0.000 0.447 139 N N -0.182 118.531 118.700 0.022 0.000 2.409 139 N HA -0.105 4.635 4.740 0.000 0.000 0.179 139 N C 1.503 177.025 175.510 0.019 0.000 1.032 139 N CA 0.463 53.525 53.050 0.020 0.000 0.898 139 N CB 0.395 38.893 38.487 0.019 0.000 0.971 139 N HN 0.016 nan 8.380 nan 0.000 0.441 140 V N 1.476 121.401 119.914 0.019 0.000 2.407 140 V HA -0.131 3.989 4.120 0.000 0.000 0.245 140 V C 2.386 178.497 176.094 0.028 0.000 1.041 140 V CA 1.427 63.739 62.300 0.021 0.000 1.040 140 V CB -0.270 31.564 31.823 0.018 0.000 0.671 140 V HN 0.168 nan 8.190 nan 0.000 0.455 141 R N 0.293 120.808 120.500 0.026 0.000 2.080 141 R HA -0.141 4.199 4.340 0.000 0.000 0.236 141 R C 2.275 178.592 176.300 0.028 0.000 1.137 141 R CA 2.110 58.227 56.100 0.029 0.000 0.943 141 R CB -0.840 29.474 30.300 0.022 0.000 0.846 141 R HN 0.563 nan 8.270 nan 0.000 0.431 142 A N 0.862 123.695 122.820 0.022 0.000 1.863 142 A HA -0.350 3.970 4.320 0.000 0.000 0.218 142 A C 2.146 179.745 177.584 0.024 0.000 1.233 142 A CA 2.041 54.089 52.037 0.018 0.000 0.655 142 A CB -1.221 17.789 19.000 0.016 0.000 0.839 142 A HN 0.647 nan 8.150 nan 0.000 0.454 143 Q N -0.942 118.875 119.800 0.029 0.000 2.242 143 Q HA -0.218 4.122 4.340 0.000 0.000 0.211 143 Q C 2.103 178.142 176.000 0.067 0.000 0.992 143 Q CA 1.720 57.547 55.803 0.040 0.000 0.889 143 Q CB -0.284 28.477 28.738 0.038 0.000 0.913 143 Q HN 0.736 nan 8.270 nan 0.000 0.422 144 L N -1.008 120.261 121.223 0.078 0.000 2.005 144 L HA -0.182 4.158 4.340 0.000 0.000 0.207 144 L C 2.334 179.256 176.870 0.086 0.000 1.072 144 L CA 0.783 55.705 54.840 0.138 0.000 0.744 144 L CB -0.357 41.778 42.059 0.126 0.000 0.895 144 L HN 0.112 nan 8.230 nan 0.000 0.433 145 V N -0.030 119.906 119.914 0.036 0.000 2.332 145 V HA -0.337 3.783 4.120 0.000 0.000 0.248 145 V C 2.180 178.253 176.094 -0.035 0.000 1.055 145 V CA 2.188 64.483 62.300 -0.009 0.000 1.038 145 V CB -0.475 31.347 31.823 -0.002 0.000 0.651 145 V HN 0.496 nan 8.190 nan 0.000 0.450 146 D N -0.831 119.564 120.400 -0.009 0.000 2.117 146 D HA -0.173 4.467 4.640 0.000 0.000 0.197 146 D C 2.163 178.446 176.300 -0.030 0.000 0.987 146 D CA 1.301 55.292 54.000 -0.015 0.000 0.829 146 D CB -0.092 40.711 40.800 0.004 0.000 0.961 146 D HN 0.135 nan 8.370 nan 0.000 0.460 147 M N 0.325 119.926 119.600 0.001 0.000 2.067 147 M HA -0.117 4.363 4.480 0.000 0.000 0.260 147 M C 2.214 178.379 176.300 -0.225 0.000 1.069 147 M CA 1.336 56.646 55.300 0.017 0.000 1.117 147 M CB -0.993 31.761 32.600 0.255 0.000 1.334 147 M HN 0.032 nan 8.290 nan 0.000 0.407 148 K N -0.308 119.818 120.400 -0.457 0.000 2.059 148 K HA -0.205 4.115 4.320 0.000 0.000 0.212 148 K C 2.149 178.530 176.600 -0.365 0.000 1.050 148 K CA 1.703 57.548 56.287 -0.738 0.000 0.927 148 K CB -0.001 32.212 32.500 -0.480 0.000 0.714 148 K HN 0.250 nan 8.250 nan 0.000 0.447 149 R N 0.087 120.466 120.500 -0.202 0.000 2.070 149 R HA -0.146 4.194 4.340 0.000 0.000 0.232 149 R C 2.354 178.591 176.300 -0.105 0.000 1.138 149 R CA 1.385 57.410 56.100 -0.125 0.000 0.936 149 R CB -0.634 29.620 30.300 -0.077 0.000 0.839 149 R HN 0.162 nan 8.270 nan 0.000 0.429 150 L N 1.948 123.120 121.223 -0.085 0.000 2.089 150 L HA -0.229 4.111 4.340 0.000 0.000 0.213 150 L C 1.938 178.777 176.870 -0.052 0.000 1.079 150 L CA 1.848 56.658 54.840 -0.050 0.000 0.758 150 L CB -0.554 41.491 42.059 -0.023 0.000 0.891 150 L HN 0.161 nan 8.230 nan 0.000 0.433 151 E N -0.165 119.977 120.200 -0.098 0.000 1.984 151 E HA -0.205 4.145 4.350 0.000 0.000 0.203 151 E C 2.203 178.767 176.600 -0.060 0.000 0.998 151 E CA 2.029 58.386 56.400 -0.073 0.000 0.865 151 E CB -1.072 28.521 29.700 -0.178 0.000 0.806 151 E HN 0.438 nan 8.360 nan 0.000 0.504 152 V N 1.199 121.058 119.914 -0.091 0.000 2.257 152 V HA -0.374 3.746 4.120 0.000 0.000 0.257 152 V C 2.226 178.296 176.094 -0.039 0.000 1.077 152 V CA 2.756 65.021 62.300 -0.059 0.000 1.063 152 V CB -1.058 30.721 31.823 -0.073 0.000 0.664 152 V HN 0.285 nan 8.190 nan 0.000 0.450 153 D N 0.662 121.036 120.400 -0.043 0.000 2.177 153 D HA -0.248 4.392 4.640 0.000 0.000 0.189 153 D C 2.082 178.372 176.300 -0.018 0.000 1.002 153 D CA 2.995 56.977 54.000 -0.029 0.000 0.845 153 D CB -0.220 40.562 40.800 -0.029 0.000 0.960 153 D HN 0.587 nan 8.370 nan 0.000 0.447 154 I N 0.531 121.092 120.570 -0.015 0.000 2.248 154 I HA -0.277 3.893 4.170 0.000 0.000 0.248 154 I C 2.283 178.398 176.117 -0.003 0.000 1.107 154 I CA 1.427 62.724 61.300 -0.005 0.000 1.373 154 I CB -0.345 37.656 38.000 0.002 0.000 1.055 154 I HN 0.108 nan 8.210 nan 0.000 0.418 155 D N 1.212 121.610 120.400 -0.004 0.000 2.104 155 D HA -0.201 4.439 4.640 0.000 0.000 0.194 155 D C 2.173 178.472 176.300 -0.003 0.000 0.994 155 D CA 1.520 55.520 54.000 -0.000 0.000 0.830 155 D CB -0.035 40.765 40.800 -0.001 0.000 0.959 155 D HN 0.276 nan 8.370 nan 0.000 0.452 156 I N 0.170 120.736 120.570 -0.007 0.000 2.127 156 I HA -0.277 3.893 4.170 0.000 0.000 0.241 156 I C 2.368 178.482 176.117 -0.005 0.000 1.075 156 I CA 1.108 62.404 61.300 -0.007 0.000 1.334 156 I CB -0.225 37.768 38.000 -0.011 0.000 1.040 156 I HN 0.063 nan 8.210 nan 0.000 0.405 157 K N 0.614 121.011 120.400 -0.005 0.000 2.057 157 K HA -0.105 4.215 4.320 0.000 0.000 0.207 157 K C 2.046 178.645 176.600 -0.001 0.000 1.049 157 K CA 1.416 57.701 56.287 -0.003 0.000 0.931 157 K CB -0.424 32.074 32.500 -0.004 0.000 0.714 157 K HN 0.384 nan 8.250 nan 0.000 0.440 158 I N 0.846 121.416 120.570 -0.000 0.000 2.163 158 I HA -0.272 3.898 4.170 0.000 0.000 0.243 158 I C 2.748 178.866 176.117 0.001 0.000 1.085 158 I CA 1.123 62.424 61.300 0.002 0.000 1.347 158 I CB -0.270 37.732 38.000 0.004 0.000 1.044 158 I HN 0.187 nan 8.210 nan 0.000 0.408 159 R N 1.098 121.598 120.500 0.001 0.000 2.193 159 R HA -0.139 4.201 4.340 0.000 0.000 0.229 159 R C 1.997 178.297 176.300 -0.000 0.000 1.110 159 R CA 1.540 57.640 56.100 0.001 0.000 0.988 159 R CB -0.103 30.197 30.300 0.000 0.000 0.871 159 R HN 0.426 nan 8.270 nan 0.000 0.458 160 S N -1.753 113.947 115.700 -0.001 0.000 2.701 160 S HA -0.007 4.463 4.470 0.000 0.000 0.220 160 S C 1.344 175.944 174.600 -0.000 0.000 0.954 160 S CA -0.095 58.104 58.200 -0.001 0.000 0.936 160 S CB 0.010 63.209 63.200 -0.002 0.000 0.777 160 S HN 0.378 nan 8.310 nan 0.000 0.518 161 c N 0.805 119.405 118.600 0.000 0.000 3.392 161 c HA 0.434 5.004 4.570 0.000 0.000 0.301 161 c C 1.940 176.030 174.090 0.001 0.000 1.354 161 c CA -0.546 55.784 56.329 0.000 0.000 1.732 161 c CB -1.034 41.477 42.510 0.001 0.000 2.269 161 c HN 0.648 nan 8.230 nan 0.000 0.673 162 R N 0.500 121.000 120.500 0.001 0.000 2.389 162 R HA 0.063 4.403 4.340 0.000 0.000 0.210 162 R C 1.120 177.420 176.300 0.001 0.000 1.157 162 R CA 0.927 57.028 56.100 0.001 0.000 1.169 162 R CB -0.522 29.779 30.300 0.001 0.000 1.004 162 R HN 0.631 nan 8.270 nan 0.000 0.482 163 G N -2.514 106.286 108.800 0.000 0.000 4.247 163 G HA2 -0.048 3.912 3.960 0.000 0.000 0.231 163 G HA3 -0.048 3.912 3.960 0.000 0.000 0.231 163 G C 0.199 175.099 174.900 0.000 0.000 1.079 163 G CA 0.033 45.134 45.100 0.000 0.000 0.850 163 G HN 0.236 nan 8.290 nan 0.000 0.435 164 S N -1.011 114.689 115.700 0.000 0.000 3.429 164 S HA 0.209 4.679 4.470 0.000 0.000 0.237 164 S C 1.161 175.761 174.600 0.000 0.000 1.037 164 S CA 0.569 58.769 58.200 0.000 0.000 0.806 164 S CB -0.281 62.919 63.200 0.000 0.000 0.882 164 S HN 0.306 nan 8.310 nan 0.000 0.556 165 c N 3.292 121.892 118.600 0.001 0.000 2.745 165 c HA 0.374 4.945 4.570 0.000 0.000 0.387 165 c C 2.428 176.519 174.090 0.001 0.000 1.312 165 c CA 0.503 56.832 56.329 0.001 0.000 2.204 165 c CB 0.667 43.178 42.510 0.001 0.000 2.686 165 c HN 0.811 nan 8.230 nan 0.000 0.705 166 S N 0.811 116.512 115.700 0.001 0.000 2.404 166 S HA 0.066 4.536 4.470 0.000 0.000 0.223 166 S C 0.671 175.272 174.600 0.001 0.000 1.040 166 S CA 0.454 58.655 58.200 0.001 0.000 0.957 166 S CB 0.018 63.219 63.200 0.001 0.000 0.826 166 S HN 0.713 nan 8.310 nan 0.000 0.491 167 R N 2.034 122.535 120.500 0.001 0.000 2.312 167 R HA 0.735 5.075 4.340 0.000 0.000 0.311 167 R C -0.634 175.667 176.300 0.002 0.000 1.004 167 R CA -0.014 56.087 56.100 0.002 0.000 0.902 167 R CB 1.208 31.509 30.300 0.002 0.000 1.073 167 R HN 0.460 nan 8.270 nan 0.000 0.457 168 A N 3.796 126.617 122.820 0.002 0.000 2.317 168 A HA 0.455 4.775 4.320 0.000 0.000 0.327 168 A C -0.490 177.096 177.584 0.003 0.000 1.178 168 A CA -0.666 51.373 52.037 0.002 0.000 0.817 168 A CB 0.950 19.952 19.000 0.002 0.000 1.189 168 A HN 0.673 nan 8.150 nan 0.000 0.489 169 L N 3.279 124.505 121.223 0.004 0.000 2.287 169 L HA 0.518 4.859 4.340 0.000 0.000 0.280 169 L C 0.690 177.564 176.870 0.005 0.000 1.055 169 L CA -0.423 54.420 54.840 0.004 0.000 0.863 169 L CB 0.494 42.556 42.059 0.005 0.000 1.245 169 L HN 0.915 nan 8.230 nan 0.000 0.432 170 A N 6.291 129.114 122.820 0.005 0.000 2.466 170 A HA 0.491 4.811 4.320 0.000 0.000 0.238 170 A C 0.068 177.656 177.584 0.008 0.000 1.074 170 A CA 0.213 52.254 52.037 0.006 0.000 0.774 170 A CB 0.410 19.413 19.000 0.005 0.000 1.015 170 A HN 0.879 nan 8.150 nan 0.000 0.498 171 R N -0.194 120.311 120.500 0.009 0.000 2.781 171 R HA 0.637 4.977 4.340 0.000 0.000 0.268 171 R C -1.410 174.899 176.300 0.014 0.000 1.047 171 R CA -0.866 55.241 56.100 0.012 0.000 0.925 171 R CB 1.402 31.711 30.300 0.014 0.000 1.246 171 R HN 0.736 nan 8.270 nan 0.000 0.456 172 E N -0.078 120.133 120.200 0.019 0.000 2.429 172 E HA 0.554 4.904 4.350 0.000 0.000 0.276 172 E C -1.841 174.778 176.600 0.032 0.000 0.953 172 E CA -0.701 55.712 56.400 0.021 0.000 0.787 172 E CB 2.644 32.355 29.700 0.018 0.000 1.307 172 E HN 0.254 nan 8.360 nan 0.000 0.458 173 V N 2.575 122.512 119.914 0.039 0.000 2.532 173 V HA 0.205 4.325 4.120 0.000 0.000 0.294 173 V C -0.875 175.264 176.094 0.076 0.000 1.036 173 V CA -0.857 61.481 62.300 0.064 0.000 0.876 173 V CB 1.689 33.544 31.823 0.054 0.000 1.012 173 V HN 0.702 nan 8.190 nan 0.000 0.432 174 D N 3.719 124.173 120.400 0.089 0.000 2.885 174 D HA 0.054 4.694 4.640 0.000 0.000 0.234 174 D C 1.296 177.685 176.300 0.148 0.000 1.129 174 D CA -0.096 53.951 54.000 0.078 0.000 0.991 174 D CB 0.392 41.211 40.800 0.033 0.000 1.137 174 D HN 0.443 nan 8.370 nan 0.000 0.459 175 L N 1.716 123.031 121.223 0.153 0.000 2.064 175 L HA -0.239 4.101 4.340 0.000 0.000 0.216 175 L C 2.169 179.149 176.870 0.183 0.000 1.077 175 L CA 1.893 56.840 54.840 0.179 0.000 0.766 175 L CB -0.355 41.747 42.059 0.072 0.000 0.890 175 L HN 0.155 nan 8.230 nan 0.000 0.435 176 K N -0.402 120.061 120.400 0.105 0.000 2.001 176 K HA -0.295 4.025 4.320 0.000 0.000 0.214 176 K C 1.953 178.599 176.600 0.077 0.000 1.050 176 K CA 2.103 58.435 56.287 0.075 0.000 0.934 176 K CB -0.496 32.029 32.500 0.042 0.000 0.718 176 K HN 0.530 nan 8.250 nan 0.000 0.443 177 D N -1.159 119.267 120.400 0.043 0.000 2.220 177 D HA -0.247 4.393 4.640 0.000 0.000 0.198 177 D C 1.514 177.785 176.300 -0.048 0.000 1.001 177 D CA 1.515 55.499 54.000 -0.027 0.000 0.875 177 D CB -0.063 40.682 40.800 -0.091 0.000 0.921 177 D HN 0.368 nan 8.370 nan 0.000 0.454 178 Y N 0.821 121.122 120.300 0.000 0.000 2.163 178 Y HA -0.062 4.488 4.550 0.000 0.000 0.288 178 Y C 2.503 178.403 175.900 0.000 0.000 1.136 178 Y CA 1.344 59.444 58.100 0.000 0.000 1.147 178 Y CB -0.175 38.285 38.460 0.000 0.000 0.987 178 Y HN 0.045 nan 8.280 nan 0.000 0.509 179 E N 0.136 120.433 120.200 0.162 0.000 2.012 179 E HA -0.249 4.101 4.350 0.000 0.000 0.197 179 E C 1.741 178.373 176.600 0.055 0.000 1.007 179 E CA 1.682 58.136 56.400 0.089 0.000 0.816 179 E CB -0.418 29.320 29.700 0.064 0.000 0.762 179 E HN 0.415 nan 8.360 nan 0.000 0.451 180 D N 0.630 121.052 120.400 0.036 0.000 2.242 180 D HA -0.233 4.407 4.640 0.000 0.000 0.190 180 D C 2.040 178.346 176.300 0.010 0.000 1.012 180 D CA 1.609 55.618 54.000 0.015 0.000 0.875 180 D CB -0.265 40.536 40.800 0.001 0.000 0.922 180 D HN 0.231 nan 8.370 nan 0.000 0.448 181 Q N -0.403 119.400 119.800 0.005 0.000 2.050 181 Q HA -0.151 4.189 4.340 0.000 0.000 0.202 181 Q C 2.342 178.354 176.000 0.019 0.000 0.980 181 Q CA 1.122 56.925 55.803 -0.000 0.000 0.840 181 Q CB -0.116 28.608 28.738 -0.024 0.000 0.898 181 Q HN 0.460 nan 8.270 nan 0.000 0.424 182 Q N 0.402 120.226 119.800 0.040 0.000 2.170 182 Q HA -0.137 4.203 4.340 0.000 0.000 0.203 182 Q C 1.962 177.978 176.000 0.026 0.000 0.976 182 Q CA 0.867 56.694 55.803 0.039 0.000 0.858 182 Q CB 0.018 28.787 28.738 0.052 0.000 0.907 182 Q HN 0.222 nan 8.270 nan 0.000 0.433 183 K N 0.708 121.122 120.400 0.024 0.000 2.063 183 K HA -0.191 4.129 4.320 0.000 0.000 0.208 183 K C 2.074 178.682 176.600 0.012 0.000 1.048 183 K CA 1.366 57.663 56.287 0.017 0.000 0.928 183 K CB -0.033 32.476 32.500 0.015 0.000 0.713 183 K HN 0.351 nan 8.250 nan 0.000 0.442 184 Q N 0.578 120.384 119.800 0.010 0.000 1.990 184 Q HA -0.079 4.261 4.340 0.000 0.000 0.200 184 Q C 2.099 178.104 176.000 0.008 0.000 0.980 184 Q CA 0.741 56.548 55.803 0.006 0.000 0.832 184 Q CB -0.203 28.536 28.738 0.001 0.000 0.897 184 Q HN 0.194 nan 8.270 nan 0.000 0.427 185 L N 1.427 122.656 121.223 0.010 0.000 2.189 185 L HA -0.199 4.142 4.340 0.000 0.000 0.214 185 L C 1.504 178.382 176.870 0.012 0.000 1.097 185 L CA 1.728 56.575 54.840 0.012 0.000 0.764 185 L CB -0.497 41.572 42.059 0.017 0.000 0.900 185 L HN 0.287 nan 8.230 nan 0.000 0.436 186 E N -0.633 119.575 120.200 0.013 0.000 2.481 186 E HA -0.098 4.252 4.350 0.000 0.000 0.195 186 E C 1.993 178.598 176.600 0.009 0.000 1.047 186 E CA 0.302 56.709 56.400 0.012 0.000 0.867 186 E CB 0.100 29.807 29.700 0.012 0.000 0.858 186 E HN 0.656 nan 8.360 nan 0.000 0.513 187 Q N 0.006 119.810 119.800 0.008 0.000 2.212 187 Q HA -0.030 4.310 4.340 0.000 0.000 0.199 187 Q C 2.164 178.167 176.000 0.006 0.000 0.950 187 Q CA 1.145 56.951 55.803 0.006 0.000 0.863 187 Q CB 0.342 29.083 28.738 0.005 0.000 0.944 187 Q HN 0.240 nan 8.270 nan 0.000 0.465 188 V N -2.132 117.786 119.914 0.007 0.000 3.354 188 V HA 0.035 4.155 4.120 0.000 0.000 0.258 188 V C 1.676 177.775 176.094 0.008 0.000 1.159 188 V CA 0.612 62.917 62.300 0.007 0.000 1.125 188 V CB -0.262 31.565 31.823 0.007 0.000 0.774 188 V HN 0.218 nan 8.190 nan 0.000 0.464 189 I N 1.672 122.247 120.570 0.009 0.000 2.756 189 I HA 0.067 4.237 4.170 0.000 0.000 0.262 189 I C 1.650 177.773 176.117 0.009 0.000 1.225 189 I CA 1.169 62.475 61.300 0.010 0.000 1.472 189 I CB -0.260 37.746 38.000 0.011 0.000 1.094 189 I HN 0.458 nan 8.210 nan 0.000 0.454 190 A N 0.675 123.500 122.820 0.007 0.000 3.079 190 A HA 0.331 4.651 4.320 0.000 0.000 0.315 190 A C 0.833 178.420 177.584 0.006 0.000 1.334 190 A CA -0.154 51.887 52.037 0.006 0.000 1.048 190 A CB 0.129 19.133 19.000 0.006 0.000 1.156 190 A HN 0.146 nan 8.150 nan 0.000 0.523 191 K N 0.521 120.924 120.400 0.006 0.000 2.864 191 K HA 0.185 4.505 4.320 0.000 0.000 0.192 191 K C -0.582 176.021 176.600 0.005 0.000 1.576 191 K CA 1.428 57.718 56.287 0.005 0.000 1.283 191 K CB 0.758 33.262 32.500 0.006 0.000 1.778 191 K HN 0.641 nan 8.250 nan 0.000 0.611 192 D N 0.000 120.403 120.400 0.006 0.000 6.856 192 D HA 0.000 4.640 4.640 0.000 0.000 0.175 192 D CA 0.000 54.003 54.000 0.005 0.000 0.868 192 D CB 0.000 40.803 40.800 0.005 0.000 0.688 192 D HN 0.000 nan 8.370 nan 0.000 0.683