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 1fzb_1_D DATA FIRST_RESID 113 DATA SEQUENCE EDLRSRIEVL KRKVIEKVQH IQLLQKNVRA QLVDMKRLEV DIDIKIRSCR DATA SEQUENCE GSCSRALARE VDLKDYEDQQ KQLEQVIAKD L 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 113 E HA 0.000 nan 4.350 nan 0.000 0.291 113 E C 0.000 176.600 176.600 0.001 0.000 1.382 113 E CA 0.000 56.400 56.400 0.001 0.000 0.976 113 E CB 0.000 29.700 29.700 0.001 0.000 0.812 114 D N -0.116 120.285 120.400 0.001 0.000 2.891 114 D HA 0.316 4.956 4.640 0.000 0.000 0.312 114 D C 0.243 176.544 176.300 0.001 0.000 1.354 114 D CA 0.159 54.160 54.000 0.001 0.000 0.838 114 D CB 0.393 41.193 40.800 0.001 0.000 1.117 114 D HN -0.045 nan 8.370 nan 0.000 0.473 115 L N -0.271 120.953 121.223 0.001 0.000 2.814 115 L HA 0.405 4.745 4.340 0.000 0.000 0.183 115 L C 1.655 178.525 176.870 0.001 0.000 1.362 115 L CA -0.064 54.776 54.840 0.001 0.000 1.674 115 L CB 0.062 42.121 42.059 0.001 0.000 1.673 115 L HN -0.113 nan 8.230 nan 0.000 0.869 116 R N -0.529 119.972 120.500 0.001 0.000 2.468 116 R HA 0.288 4.628 4.340 0.000 0.000 0.280 116 R C 1.465 177.766 176.300 0.001 0.000 0.963 116 R CA 0.088 56.189 56.100 0.001 0.000 1.083 116 R CB 0.183 30.483 30.300 0.001 0.000 1.200 116 R HN 0.287 nan 8.270 nan 0.000 0.541 117 S N 0.363 116.063 115.700 0.001 0.000 2.522 117 S HA 0.065 4.535 4.470 0.000 0.000 0.227 117 S C 1.413 176.013 174.600 0.001 0.000 0.986 117 S CA 0.510 58.710 58.200 0.001 0.000 0.929 117 S CB 0.120 63.321 63.200 0.001 0.000 0.769 117 S HN 0.261 nan 8.310 nan 0.000 0.529 118 R N 0.425 120.926 120.500 0.001 0.000 2.426 118 R HA 0.350 4.690 4.340 0.000 0.000 0.263 118 R C 1.100 177.401 176.300 0.001 0.000 0.961 118 R CA -0.079 56.022 56.100 0.001 0.000 1.086 118 R CB -0.158 30.143 30.300 0.002 0.000 1.186 118 R HN 0.409 nan 8.270 nan 0.000 0.537 119 I N 0.659 121.230 120.570 0.001 0.000 2.202 119 I HA -0.241 3.929 4.170 0.000 0.000 0.242 119 I C 1.838 177.956 176.117 0.001 0.000 1.091 119 I CA 1.502 62.802 61.300 0.001 0.000 1.368 119 I CB -0.031 37.970 38.000 0.000 0.000 1.058 119 I HN 0.213 nan 8.210 nan 0.000 0.410 120 E N 0.270 120.470 120.200 0.000 0.000 2.216 120 E HA -0.065 4.285 4.350 0.000 0.000 0.192 120 E C 1.117 177.717 176.600 0.000 0.000 0.988 120 E CA 0.589 56.989 56.400 -0.000 0.000 0.834 120 E CB 0.219 29.918 29.700 -0.001 0.000 0.772 120 E HN 0.247 nan 8.360 nan 0.000 0.479 121 V N 3.005 122.920 119.914 0.001 0.000 2.743 121 V HA -0.020 4.100 4.120 0.000 0.000 0.356 121 V C 0.764 176.860 176.094 0.003 0.000 1.594 121 V CA 0.593 62.894 62.300 0.002 0.000 1.652 121 V CB -0.293 31.532 31.823 0.002 0.000 1.389 121 V HN 0.304 nan 8.190 nan 0.000 0.514 122 L N -1.055 120.170 121.223 0.003 0.000 3.760 122 L HA 0.139 4.479 4.340 0.000 0.000 0.405 122 L C 1.743 178.615 176.870 0.003 0.000 0.943 122 L CA 0.516 55.358 54.840 0.004 0.000 1.739 122 L CB -0.028 42.033 42.059 0.003 0.000 2.459 122 L HN 0.206 nan 8.230 nan 0.000 0.586 123 K N 1.173 121.574 120.400 0.001 0.000 2.007 123 K HA -0.070 4.250 4.320 0.000 0.000 0.206 123 K C 1.831 178.429 176.600 -0.003 0.000 1.047 123 K CA 1.656 57.942 56.287 -0.001 0.000 0.937 123 K CB -0.354 32.145 32.500 -0.002 0.000 0.718 123 K HN 0.191 nan 8.250 nan 0.000 0.438 124 R N 2.179 122.677 120.500 -0.004 0.000 2.170 124 R HA -0.109 4.231 4.340 0.000 0.000 0.242 124 R C 1.751 178.047 176.300 -0.007 0.000 1.145 124 R CA 1.625 57.720 56.100 -0.008 0.000 0.984 124 R CB -0.131 30.166 30.300 -0.006 0.000 0.869 124 R HN 0.168 nan 8.270 nan 0.000 0.455 125 K N -0.723 119.678 120.400 0.001 0.000 1.984 125 K HA -0.057 4.263 4.320 0.000 0.000 0.209 125 K C 1.958 178.564 176.600 0.010 0.000 1.046 125 K CA 1.679 57.972 56.287 0.010 0.000 0.934 125 K CB -0.345 32.163 32.500 0.013 0.000 0.717 125 K HN -0.024 nan 8.250 nan 0.000 0.438 126 V N 2.112 122.030 119.914 0.006 0.000 2.469 126 V HA -0.251 3.869 4.120 0.000 0.000 0.251 126 V C 2.231 178.323 176.094 -0.004 0.000 1.064 126 V CA 1.360 63.664 62.300 0.006 0.000 1.066 126 V CB -0.499 31.326 31.823 0.004 0.000 0.667 126 V HN 0.279 nan 8.190 nan 0.000 0.461 127 I N -0.399 120.162 120.570 -0.014 0.000 2.141 127 I HA -0.103 4.067 4.170 0.000 0.000 0.236 127 I C 2.618 178.700 176.117 -0.059 0.000 1.071 127 I CA 1.297 62.579 61.300 -0.030 0.000 1.345 127 I CB -1.359 36.624 38.000 -0.028 0.000 1.066 127 I HN 0.328 nan 8.210 nan 0.000 0.406 128 E N 0.996 121.157 120.200 -0.065 0.000 2.147 128 E HA -0.238 4.112 4.350 0.000 0.000 0.199 128 E C 2.054 178.544 176.600 -0.183 0.000 1.005 128 E CA 1.197 57.516 56.400 -0.135 0.000 0.810 128 E CB -0.055 29.609 29.700 -0.061 0.000 0.736 128 E HN 0.426 nan 8.360 nan 0.000 0.460 129 K N 0.369 120.759 120.400 -0.017 0.000 2.021 129 K HA -0.019 4.301 4.320 0.000 0.000 0.205 129 K C 2.254 178.882 176.600 0.047 0.000 1.047 129 K CA 0.413 56.752 56.287 0.088 0.000 0.943 129 K CB -1.117 31.435 32.500 0.087 0.000 0.725 129 K HN 0.070 nan 8.250 nan 0.000 0.439 130 V N 2.432 122.350 119.914 0.007 0.000 2.568 130 V HA -0.235 3.885 4.120 0.000 0.000 0.253 130 V C 1.966 178.054 176.094 -0.010 0.000 1.072 130 V CA 1.711 64.014 62.300 0.006 0.000 1.084 130 V CB -0.177 31.644 31.823 -0.003 0.000 0.676 130 V HN 0.291 nan 8.190 nan 0.000 0.469 131 Q N -0.649 119.113 119.800 -0.064 0.000 2.123 131 Q HA -0.165 4.175 4.340 0.000 0.000 0.199 131 Q C 1.984 177.944 176.000 -0.066 0.000 0.966 131 Q CA 2.118 57.864 55.803 -0.095 0.000 0.845 131 Q CB -0.599 28.037 28.738 -0.170 0.000 0.907 131 Q HN 0.846 nan 8.270 nan 0.000 0.439 132 H N 0.015 119.086 119.070 0.002 0.000 2.421 132 H HA -0.058 4.498 4.556 0.000 0.000 0.298 132 H C 1.811 177.140 175.328 0.003 0.000 1.087 132 H CA 0.686 56.736 56.048 0.002 0.000 1.330 132 H CB 0.306 30.069 29.762 0.002 0.000 1.388 132 H HN 0.101 nan 8.280 nan 0.000 0.526 133 I N 0.803 121.446 120.570 0.122 0.000 2.202 133 I HA -0.221 3.949 4.170 0.000 0.000 0.242 133 I C 2.096 178.241 176.117 0.046 0.000 1.091 133 I CA 1.318 62.660 61.300 0.069 0.000 1.368 133 I CB -1.215 36.813 38.000 0.047 0.000 1.058 133 I HN 0.386 nan 8.210 nan 0.000 0.410 134 Q N -0.078 119.741 119.800 0.032 0.000 2.181 134 Q HA -0.189 4.151 4.340 0.000 0.000 0.205 134 Q C 2.247 178.262 176.000 0.025 0.000 0.980 134 Q CA 1.020 56.834 55.803 0.019 0.000 0.862 134 Q CB -0.080 28.660 28.738 0.004 0.000 0.905 134 Q HN 0.365 nan 8.270 nan 0.000 0.429 135 L N 0.582 121.829 121.223 0.039 0.000 2.072 135 L HA -0.111 4.229 4.340 0.000 0.000 0.205 135 L C 2.051 178.946 176.870 0.042 0.000 1.079 135 L CA 1.386 56.254 54.840 0.045 0.000 0.752 135 L CB -0.826 41.279 42.059 0.077 0.000 0.906 135 L HN 0.313 nan 8.230 nan 0.000 0.436 136 L N -0.245 121.007 121.223 0.048 0.000 1.994 136 L HA -0.274 4.066 4.340 0.000 0.000 0.208 136 L C 2.752 179.638 176.870 0.027 0.000 1.071 136 L CA 1.662 56.523 54.840 0.035 0.000 0.745 136 L CB -0.686 41.393 42.059 0.034 0.000 0.892 136 L HN 0.436 nan 8.230 nan 0.000 0.431 137 Q N 1.289 121.105 119.800 0.025 0.000 2.248 137 Q HA -0.267 4.073 4.340 0.000 0.000 0.208 137 Q C 1.788 177.800 176.000 0.020 0.000 0.984 137 Q CA 2.034 57.850 55.803 0.021 0.000 0.875 137 Q CB -0.488 28.261 28.738 0.019 0.000 0.910 137 Q HN 0.639 nan 8.270 nan 0.000 0.433 138 K N -0.533 119.879 120.400 0.020 0.000 2.314 138 K HA 0.061 4.381 4.320 0.000 0.000 0.198 138 K C 1.234 177.845 176.600 0.018 0.000 1.045 138 K CA 0.728 57.026 56.287 0.017 0.000 0.988 138 K CB 0.134 32.643 32.500 0.015 0.000 0.783 138 K HN 0.018 nan 8.250 nan 0.000 0.484 139 N N 1.356 120.068 118.700 0.021 0.000 2.333 139 N HA -0.077 4.663 4.740 0.000 0.000 0.178 139 N C 1.887 177.410 175.510 0.020 0.000 1.018 139 N CA 1.357 54.419 53.050 0.020 0.000 0.882 139 N CB 0.286 38.786 38.487 0.021 0.000 0.984 139 N HN 0.287 nan 8.380 nan 0.000 0.434 140 V N -1.909 118.018 119.914 0.022 0.000 2.878 140 V HA 0.191 4.311 4.120 0.000 0.000 0.250 140 V C 2.323 178.435 176.094 0.030 0.000 1.075 140 V CA 0.572 62.887 62.300 0.026 0.000 1.096 140 V CB -0.238 31.600 31.823 0.025 0.000 0.724 140 V HN 0.009 nan 8.190 nan 0.000 0.467 141 R N 1.434 121.949 120.500 0.025 0.000 2.096 141 R HA -0.112 4.228 4.340 0.000 0.000 0.240 141 R C 2.331 178.645 176.300 0.024 0.000 1.139 141 R CA 2.170 58.285 56.100 0.025 0.000 0.952 141 R CB -0.997 29.315 30.300 0.019 0.000 0.854 141 R HN 0.615 nan 8.270 nan 0.000 0.436 142 A N 0.301 123.133 122.820 0.019 0.000 1.898 142 A HA -0.205 4.115 4.320 0.000 0.000 0.216 142 A C 2.165 179.760 177.584 0.018 0.000 1.181 142 A CA 1.559 53.605 52.037 0.014 0.000 0.620 142 A CB -0.528 18.478 19.000 0.011 0.000 0.819 142 A HN 0.465 nan 8.150 nan 0.000 0.442 143 Q N -0.342 119.474 119.800 0.026 0.000 2.061 143 Q HA -0.152 4.188 4.340 0.000 0.000 0.204 143 Q C 1.976 178.008 176.000 0.053 0.000 0.984 143 Q CA 1.760 57.583 55.803 0.034 0.000 0.846 143 Q CB -0.320 28.439 28.738 0.036 0.000 0.902 143 Q HN 0.653 nan 8.270 nan 0.000 0.421 144 L N -0.583 120.680 121.223 0.066 0.000 1.989 144 L HA -0.236 4.104 4.340 0.000 0.000 0.211 144 L C 2.345 179.250 176.870 0.057 0.000 1.071 144 L CA 1.367 56.274 54.840 0.112 0.000 0.749 144 L CB -0.493 41.629 42.059 0.105 0.000 0.890 144 L HN 0.217 nan 8.230 nan 0.000 0.431 145 V N -0.014 119.911 119.914 0.018 0.000 2.278 145 V HA -0.398 3.722 4.120 0.000 0.000 0.251 145 V C 2.022 178.084 176.094 -0.053 0.000 1.062 145 V CA 2.389 64.675 62.300 -0.023 0.000 1.038 145 V CB -0.545 31.271 31.823 -0.012 0.000 0.646 145 V HN 0.506 nan 8.190 nan 0.000 0.447 146 D N -1.314 119.070 120.400 -0.026 0.000 2.097 146 D HA -0.168 4.472 4.640 0.000 0.000 0.195 146 D C 2.222 178.489 176.300 -0.056 0.000 0.989 146 D CA 1.204 55.185 54.000 -0.031 0.000 0.827 146 D CB -0.107 40.690 40.800 -0.005 0.000 0.966 146 D HN 0.161 nan 8.370 nan 0.000 0.456 147 M N 0.469 120.051 119.600 -0.031 0.000 2.084 147 M HA -0.171 4.309 4.480 0.000 0.000 0.259 147 M C 2.140 178.247 176.300 -0.322 0.000 1.072 147 M CA 1.510 56.793 55.300 -0.029 0.000 1.107 147 M CB -1.214 31.529 32.600 0.238 0.000 1.299 147 M HN -0.017 nan 8.290 nan 0.000 0.413 148 K N -0.121 119.837 120.400 -0.736 0.000 2.059 148 K HA -0.255 4.065 4.320 0.000 0.000 0.212 148 K C 2.228 178.572 176.600 -0.427 0.000 1.050 148 K CA 2.152 57.834 56.287 -1.009 0.000 0.927 148 K CB -0.185 31.883 32.500 -0.721 0.000 0.714 148 K HN 0.165 nan 8.250 nan 0.000 0.447 149 R N 0.312 120.659 120.500 -0.255 0.000 2.091 149 R HA -0.164 4.176 4.340 0.000 0.000 0.238 149 R C 2.375 178.609 176.300 -0.109 0.000 1.136 149 R CA 1.656 57.670 56.100 -0.143 0.000 0.959 149 R CB -0.280 29.963 30.300 -0.095 0.000 0.856 149 R HN 0.287 nan 8.270 nan 0.000 0.437 150 L N 0.765 121.927 121.223 -0.102 0.000 2.179 150 L HA -0.004 4.336 4.340 0.000 0.000 0.208 150 L C 1.998 178.841 176.870 -0.043 0.000 1.096 150 L CA 1.761 56.569 54.840 -0.054 0.000 0.779 150 L CB -0.319 41.723 42.059 -0.028 0.000 0.922 150 L HN 0.198 nan 8.230 nan 0.000 0.443 151 E N -0.736 119.421 120.200 -0.072 0.000 2.051 151 E HA -0.195 4.155 4.350 0.000 0.000 0.192 151 E C 2.059 178.644 176.600 -0.025 0.000 0.991 151 E CA 2.001 58.391 56.400 -0.017 0.000 0.799 151 E CB -0.272 29.424 29.700 -0.008 0.000 0.748 151 E HN 0.312 nan 8.360 nan 0.000 0.449 152 V N 0.937 120.812 119.914 -0.064 0.000 2.255 152 V HA -0.300 3.820 4.120 0.000 0.000 0.247 152 V C 2.112 178.189 176.094 -0.028 0.000 1.051 152 V CA 2.360 64.633 62.300 -0.045 0.000 1.018 152 V CB -0.748 31.037 31.823 -0.064 0.000 0.641 152 V HN 0.441 nan 8.190 nan 0.000 0.445 153 D N -0.403 119.977 120.400 -0.033 0.000 2.149 153 D HA -0.214 4.426 4.640 0.000 0.000 0.194 153 D C 1.957 178.250 176.300 -0.012 0.000 1.001 153 D CA 1.814 55.801 54.000 -0.022 0.000 0.849 153 D CB -0.147 40.640 40.800 -0.023 0.000 0.939 153 D HN 0.472 nan 8.370 nan 0.000 0.449 154 I N 0.057 120.622 120.570 -0.008 0.000 2.163 154 I HA -0.213 3.957 4.170 0.000 0.000 0.240 154 I C 2.125 178.244 176.117 0.003 0.000 1.081 154 I CA 1.529 62.829 61.300 0.000 0.000 1.353 154 I CB -0.432 37.572 38.000 0.008 0.000 1.054 154 I HN 0.133 nan 8.210 nan 0.000 0.407 155 D N 1.418 121.820 120.400 0.004 0.000 2.133 155 D HA -0.229 4.411 4.640 0.000 0.000 0.195 155 D C 2.131 178.432 176.300 0.002 0.000 0.997 155 D CA 1.677 55.681 54.000 0.006 0.000 0.840 155 D CB -0.067 40.738 40.800 0.008 0.000 0.947 155 D HN 0.334 nan 8.370 nan 0.000 0.452 156 I N -0.223 120.346 120.570 -0.002 0.000 2.202 156 I HA -0.181 3.989 4.170 0.000 0.000 0.242 156 I C 2.346 178.462 176.117 -0.002 0.000 1.091 156 I CA 1.000 62.298 61.300 -0.003 0.000 1.368 156 I CB -0.220 37.776 38.000 -0.007 0.000 1.058 156 I HN 0.032 nan 8.210 nan 0.000 0.410 157 K N 0.527 120.925 120.400 -0.002 0.000 2.362 157 K HA -0.043 4.277 4.320 0.000 0.000 0.200 157 K C 1.933 178.533 176.600 0.000 0.000 1.046 157 K CA 0.987 57.273 56.287 -0.001 0.000 0.952 157 K CB 0.090 32.589 32.500 -0.002 0.000 0.753 157 K HN 0.362 nan 8.250 nan 0.000 0.466 158 I N 1.131 121.702 120.570 0.002 0.000 2.400 158 I HA -0.203 3.967 4.170 0.000 0.000 0.248 158 I C 2.408 178.526 176.117 0.003 0.000 1.109 158 I CA 0.746 62.048 61.300 0.003 0.000 1.425 158 I CB -0.147 37.856 38.000 0.005 0.000 1.094 158 I HN 0.157 nan 8.210 nan 0.000 0.425 159 R N 1.239 121.740 120.500 0.002 0.000 2.096 159 R HA -0.125 4.215 4.340 0.000 0.000 0.235 159 R C 2.231 178.531 176.300 0.001 0.000 1.127 159 R CA 1.725 57.826 56.100 0.002 0.000 0.968 159 R CB -1.014 29.287 30.300 0.002 0.000 0.861 159 R HN 0.344 nan 8.270 nan 0.000 0.440 160 S N 0.247 115.947 115.700 0.000 0.000 2.442 160 S HA -0.146 4.324 4.470 0.000 0.000 0.236 160 S C 1.948 176.548 174.600 0.000 0.000 1.007 160 S CA 0.958 59.158 58.200 -0.000 0.000 0.965 160 S CB -0.503 62.696 63.200 -0.001 0.000 0.773 160 S HN 0.505 nan 8.310 nan 0.000 0.504 161 C N 1.643 120.943 119.300 0.001 0.000 2.576 161 C HA 0.356 4.816 4.460 0.000 0.000 0.267 161 C C 2.675 177.666 174.990 0.001 0.000 1.364 161 C CA 0.007 59.026 59.018 0.001 0.000 1.723 161 C CB -1.687 26.053 27.740 0.002 0.000 1.778 161 C HN 0.705 nan 8.230 nan 0.000 0.572 162 R N 0.603 121.104 120.500 0.001 0.000 2.090 162 R HA -0.032 4.308 4.340 0.000 0.000 0.228 162 R C 1.960 178.261 176.300 0.001 0.000 1.110 162 R CA 1.682 57.783 56.100 0.001 0.000 0.973 162 R CB -0.529 29.772 30.300 0.002 0.000 0.869 162 R HN 0.493 nan 8.270 nan 0.000 0.440 163 G N -1.170 107.631 108.800 0.001 0.000 3.155 163 G HA2 0.001 3.961 3.960 0.000 0.000 0.213 163 G HA3 0.001 3.961 3.960 0.000 0.000 0.213 163 G C 0.366 175.266 174.900 0.000 0.000 1.196 163 G CA 0.189 45.290 45.100 0.001 0.000 0.846 163 G HN 0.333 nan 8.290 nan 0.000 0.516 164 S N -1.526 114.174 115.700 0.001 0.000 3.084 164 S HA 0.098 4.568 4.470 0.000 0.000 0.262 164 S C 0.788 175.389 174.600 0.001 0.000 1.081 164 S CA -0.195 58.005 58.200 0.001 0.000 0.855 164 S CB 0.441 63.641 63.200 0.000 0.000 0.857 164 S HN 0.338 nan 8.310 nan 0.000 0.449 165 C N 3.164 122.465 119.300 0.001 0.000 2.443 165 C HA 0.510 4.970 4.460 0.000 0.000 0.369 165 C C 2.427 177.418 174.990 0.001 0.000 1.241 165 C CA -0.112 58.906 59.018 0.001 0.000 2.413 165 C CB 0.969 28.710 27.740 0.001 0.000 2.451 165 C HN 0.685 nan 8.230 nan 0.000 0.595 166 S N 0.822 116.522 115.700 0.001 0.000 2.383 166 S HA -0.099 4.371 4.470 0.000 0.000 0.229 166 S C 0.804 175.405 174.600 0.001 0.000 1.030 166 S CA 1.185 59.386 58.200 0.001 0.000 1.002 166 S CB 0.018 63.219 63.200 0.001 0.000 0.829 166 S HN 0.807 nan 8.310 nan 0.000 0.467 167 R N 0.026 120.527 120.500 0.002 0.000 2.855 167 R HA 0.722 5.062 4.340 0.000 0.000 0.266 167 R C -1.951 174.351 176.300 0.002 0.000 1.034 167 R CA -0.262 55.839 56.100 0.002 0.000 0.944 167 R CB 2.178 32.479 30.300 0.002 0.000 1.219 167 R HN 0.281 nan 8.270 nan 0.000 0.474 168 A N 2.602 125.424 122.820 0.003 0.000 2.442 168 A HA 0.262 4.582 4.320 0.000 0.000 0.284 168 A C -0.979 176.607 177.584 0.004 0.000 1.058 168 A CA -0.660 51.379 52.037 0.003 0.000 0.738 168 A CB 1.143 20.145 19.000 0.003 0.000 1.242 168 A HN 0.548 nan 8.150 nan 0.000 0.421 169 L N 2.787 124.013 121.223 0.004 0.000 2.700 169 L HA 0.134 4.474 4.340 0.000 0.000 0.276 169 L C 0.872 177.746 176.870 0.006 0.000 1.200 169 L CA 0.756 55.599 54.840 0.005 0.000 0.951 169 L CB -0.013 42.050 42.059 0.006 0.000 1.226 169 L HN 0.899 nan 8.230 nan 0.000 0.489 170 A N 7.750 130.573 122.820 0.006 0.000 2.438 170 A HA 0.395 4.715 4.320 0.000 0.000 0.280 170 A C 0.557 178.145 177.584 0.007 0.000 1.160 170 A CA -0.142 51.899 52.037 0.006 0.000 0.821 170 A CB 0.126 19.129 19.000 0.005 0.000 1.101 170 A HN 0.925 nan 8.150 nan 0.000 0.515 171 R N 1.128 121.633 120.500 0.009 0.000 3.328 171 R HA 0.754 5.094 4.340 0.000 0.000 0.232 171 R C -0.800 175.507 176.300 0.013 0.000 1.606 171 R CA -0.631 55.476 56.100 0.012 0.000 1.025 171 R CB 0.836 31.145 30.300 0.014 0.000 1.701 171 R HN 0.776 nan 8.270 nan 0.000 0.526 172 E N -1.135 119.075 120.200 0.017 0.000 2.299 172 E HA 0.392 4.742 4.350 0.000 0.000 0.260 172 E C -1.598 175.020 176.600 0.029 0.000 1.288 172 E CA -0.964 55.448 56.400 0.019 0.000 0.904 172 E CB 0.298 30.009 29.700 0.018 0.000 1.562 172 E HN 0.319 nan 8.360 nan 0.000 0.462 173 V N -2.675 117.260 119.914 0.035 0.000 3.048 173 V HA 0.823 4.943 4.120 0.000 0.000 0.303 173 V C -1.404 174.728 176.094 0.064 0.000 1.214 173 V CA -0.775 61.559 62.300 0.056 0.000 0.984 173 V CB 2.132 33.984 31.823 0.049 0.000 1.054 173 V HN 0.808 nan 8.190 nan 0.000 0.430 174 D N 2.424 122.884 120.400 0.099 0.000 2.378 174 D HA 0.503 5.143 4.640 0.000 0.000 0.265 174 D C 0.544 176.951 176.300 0.177 0.000 1.229 174 D CA -0.471 53.585 54.000 0.093 0.000 0.914 174 D CB 1.169 41.998 40.800 0.048 0.000 1.140 174 D HN 0.415 nan 8.370 nan 0.000 0.516 175 L N 2.489 123.815 121.223 0.171 0.000 2.610 175 L HA 0.082 4.422 4.340 0.000 0.000 0.232 175 L C 1.790 178.776 176.870 0.194 0.000 1.149 175 L CA 0.742 55.728 54.840 0.243 0.000 0.872 175 L CB -0.965 41.154 42.059 0.100 0.000 0.992 175 L HN 0.311 nan 8.230 nan 0.000 0.447 176 K N 0.445 120.911 120.400 0.110 0.000 1.985 176 K HA -0.178 4.142 4.320 0.000 0.000 0.210 176 K C 1.875 178.501 176.600 0.043 0.000 1.047 176 K CA 1.330 57.654 56.287 0.062 0.000 0.932 176 K CB -0.573 31.946 32.500 0.033 0.000 0.716 176 K HN 0.062 nan 8.250 nan 0.000 0.439 177 D N -0.606 119.790 120.400 -0.006 0.000 2.133 177 D HA -0.190 4.450 4.640 0.000 0.000 0.195 177 D C 1.721 177.969 176.300 -0.087 0.000 0.997 177 D CA 1.251 55.200 54.000 -0.086 0.000 0.840 177 D CB -0.103 40.586 40.800 -0.184 0.000 0.947 177 D HN 0.203 nan 8.370 nan 0.000 0.452 178 Y N 0.877 121.178 120.300 0.001 0.000 2.145 178 Y HA -0.093 4.457 4.550 0.000 0.000 0.286 178 Y C 2.532 178.433 175.900 0.001 0.000 1.145 178 Y CA 1.484 59.584 58.100 0.001 0.000 1.148 178 Y CB -0.455 38.005 38.460 0.001 0.000 0.981 178 Y HN 0.081 nan 8.280 nan 0.000 0.507 179 E N -0.042 120.262 120.200 0.173 0.000 2.017 179 E HA -0.247 4.103 4.350 0.000 0.000 0.193 179 E C 1.787 178.422 176.600 0.060 0.000 0.997 179 E CA 1.612 58.070 56.400 0.096 0.000 0.804 179 E CB -0.310 29.432 29.700 0.070 0.000 0.757 179 E HN 0.695 nan 8.360 nan 0.000 0.448 180 D N 0.002 120.426 120.400 0.039 0.000 2.311 180 D HA -0.211 4.429 4.640 0.000 0.000 0.212 180 D C 1.747 178.057 176.300 0.017 0.000 0.972 180 D CA 0.999 55.012 54.000 0.021 0.000 0.887 180 D CB -0.096 40.709 40.800 0.009 0.000 0.915 180 D HN 0.183 nan 8.370 nan 0.000 0.497 181 Q N -0.223 119.589 119.800 0.021 0.000 2.096 181 Q HA -0.102 4.238 4.340 0.000 0.000 0.197 181 Q C 2.315 178.335 176.000 0.033 0.000 0.964 181 Q CA 0.962 56.775 55.803 0.016 0.000 0.838 181 Q CB -0.061 28.679 28.738 0.003 0.000 0.906 181 Q HN 0.465 nan 8.270 nan 0.000 0.444 182 Q N 0.776 120.608 119.800 0.054 0.000 2.112 182 Q HA -0.222 4.118 4.340 0.000 0.000 0.206 182 Q C 1.889 177.908 176.000 0.032 0.000 0.987 182 Q CA 1.515 57.348 55.803 0.050 0.000 0.858 182 Q CB -0.066 28.705 28.738 0.056 0.000 0.905 182 Q HN 0.187 nan 8.270 nan 0.000 0.420 183 K N 0.066 120.483 120.400 0.028 0.000 2.097 183 K HA -0.143 4.177 4.320 0.000 0.000 0.206 183 K C 2.161 178.770 176.600 0.015 0.000 1.049 183 K CA 1.052 57.351 56.287 0.019 0.000 0.933 183 K CB 0.094 32.604 32.500 0.018 0.000 0.717 183 K HN 0.126 nan 8.250 nan 0.000 0.442 184 Q N 0.589 120.397 119.800 0.014 0.000 2.167 184 Q HA -0.069 4.271 4.340 0.000 0.000 0.202 184 Q C 2.163 178.169 176.000 0.011 0.000 0.970 184 Q CA 1.025 56.833 55.803 0.010 0.000 0.855 184 Q CB -0.267 28.474 28.738 0.006 0.000 0.911 184 Q HN 0.356 nan 8.270 nan 0.000 0.438 185 L N 0.910 122.142 121.223 0.015 0.000 2.005 185 L HA -0.183 4.157 4.340 0.000 0.000 0.207 185 L C 2.216 179.095 176.870 0.014 0.000 1.072 185 L CA 1.311 56.160 54.840 0.016 0.000 0.744 185 L CB -0.149 41.922 42.059 0.022 0.000 0.895 185 L HN 0.195 nan 8.230 nan 0.000 0.433 186 E N -0.364 119.845 120.200 0.015 0.000 2.077 186 E HA -0.321 4.029 4.350 0.000 0.000 0.193 186 E C 1.896 178.502 176.600 0.010 0.000 0.989 186 E CA 1.151 57.558 56.400 0.012 0.000 0.800 186 E CB -0.365 29.342 29.700 0.013 0.000 0.746 186 E HN 0.565 nan 8.360 nan 0.000 0.452 187 Q N 0.900 120.706 119.800 0.010 0.000 2.297 187 Q HA -0.134 4.206 4.340 0.000 0.000 0.208 187 Q C 1.784 177.788 176.000 0.007 0.000 0.981 187 Q CA 1.175 56.982 55.803 0.008 0.000 0.876 187 Q CB 0.283 29.025 28.738 0.007 0.000 0.921 187 Q HN 0.117 nan 8.270 nan 0.000 0.446 188 V N -0.164 119.755 119.914 0.008 0.000 2.690 188 V HA -0.099 4.021 4.120 0.000 0.000 0.240 188 V C 2.094 178.193 176.094 0.008 0.000 1.078 188 V CA 0.625 62.930 62.300 0.008 0.000 1.102 188 V CB -0.244 31.584 31.823 0.009 0.000 0.800 188 V HN 0.306 nan 8.190 nan 0.000 0.479 189 I N 1.482 122.058 120.570 0.009 0.000 2.315 189 I HA -0.232 3.938 4.170 0.000 0.000 0.251 189 I C 1.973 178.094 176.117 0.007 0.000 1.125 189 I CA 1.544 62.849 61.300 0.009 0.000 1.392 189 I CB -0.363 37.643 38.000 0.010 0.000 1.065 189 I HN 0.301 nan 8.210 nan 0.000 0.424 190 A N 1.224 124.048 122.820 0.007 0.000 2.604 190 A HA 0.078 4.398 4.320 0.000 0.000 0.248 190 A C 0.546 178.132 177.584 0.004 0.000 1.466 190 A CA 0.207 52.248 52.037 0.005 0.000 1.222 190 A CB -0.589 18.414 19.000 0.005 0.000 0.945 190 A HN 0.279 nan 8.150 nan 0.000 0.600 191 K N 0.733 121.136 120.400 0.004 0.000 2.545 191 K HA 0.240 4.560 4.320 0.000 0.000 0.252 191 K C -1.512 175.090 176.600 0.003 0.000 0.948 191 K CA -0.622 55.668 56.287 0.004 0.000 0.827 191 K CB 0.996 33.499 32.500 0.005 0.000 1.128 191 K HN 0.241 nan 8.250 nan 0.000 0.429 192 D N 4.386 124.787 120.400 0.002 0.000 2.401 192 D HA 0.144 4.784 4.640 0.000 0.000 0.254 192 D C -0.031 176.269 176.300 0.000 0.000 1.192 192 D CA 0.403 54.403 54.000 0.000 0.000 0.885 192 D CB 0.268 41.068 40.800 -0.000 0.000 1.147 192 D HN 0.448 nan 8.370 nan 0.000 0.478 193 L N 0.000 121.223 121.223 -0.001 0.000 0.000 193 L HA 0.000 4.340 4.340 0.000 0.000 0.000 193 L CA 0.000 54.839 54.840 -0.001 0.000 0.000 193 L CB 0.000 42.057 42.059 -0.003 0.000 0.000 193 L HN 0.000 nan 8.230 nan 0.000 0.000