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_A 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 -0.140 120.261 120.400 0.001 0.000 2.891 114 D HA 0.314 4.954 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 0.161 54.161 54.000 0.001 0.000 0.838 114 D CB 0.407 41.208 40.800 0.001 0.000 1.117 114 D HN -0.047 nan 8.370 nan 0.000 0.473 115 L N -0.274 120.950 121.223 0.001 0.000 2.814 115 L HA 0.402 4.741 4.340 -0.000 0.000 0.183 115 L C 1.669 178.540 176.870 0.001 0.000 1.362 115 L CA -0.055 54.785 54.840 0.001 0.000 1.674 115 L CB 0.048 42.108 42.059 0.001 0.000 1.673 115 L HN -0.117 nan 8.230 nan 0.000 0.869 116 R N -0.530 119.970 120.500 0.001 0.000 2.468 116 R HA 0.287 4.627 4.340 -0.000 0.000 0.280 116 R C 1.501 177.802 176.300 0.001 0.000 0.963 116 R CA 0.090 56.191 56.100 0.001 0.000 1.083 116 R CB 0.152 30.453 30.300 0.000 0.000 1.200 116 R HN 0.285 nan 8.270 nan 0.000 0.541 117 S N 0.384 116.085 115.700 0.001 0.000 2.522 117 S HA 0.060 4.530 4.470 -0.000 0.000 0.227 117 S C 1.396 175.997 174.600 0.001 0.000 0.986 117 S CA 0.534 58.734 58.200 0.000 0.000 0.929 117 S CB 0.108 63.308 63.200 0.000 0.000 0.769 117 S HN 0.261 nan 8.310 nan 0.000 0.529 118 R N 0.427 120.928 120.500 0.001 0.000 2.426 118 R HA 0.351 4.691 4.340 -0.000 0.000 0.263 118 R C 1.086 177.387 176.300 0.001 0.000 0.961 118 R CA -0.085 56.016 56.100 0.001 0.000 1.086 118 R CB -0.152 30.149 30.300 0.002 0.000 1.186 118 R HN 0.407 nan 8.270 nan 0.000 0.537 119 I N 0.659 121.229 120.570 0.001 0.000 2.202 119 I HA -0.238 3.931 4.170 -0.000 0.000 0.242 119 I C 1.830 177.947 176.117 0.000 0.000 1.091 119 I CA 1.495 62.796 61.300 0.001 0.000 1.368 119 I CB -0.032 37.968 38.000 0.000 0.000 1.058 119 I HN 0.217 nan 8.210 nan 0.000 0.410 120 E N 0.285 120.485 120.200 0.000 0.000 2.208 120 E HA -0.069 4.281 4.350 -0.000 0.000 0.193 120 E C 1.112 177.712 176.600 0.000 0.000 0.988 120 E CA 0.591 56.990 56.400 -0.001 0.000 0.828 120 E CB 0.212 29.911 29.700 -0.001 0.000 0.763 120 E HN 0.249 nan 8.360 nan 0.000 0.478 121 V N 2.969 122.883 119.914 0.001 0.000 2.743 121 V HA -0.019 4.101 4.120 -0.000 0.000 0.356 121 V C 0.763 176.859 176.094 0.003 0.000 1.594 121 V CA 0.582 62.883 62.300 0.002 0.000 1.652 121 V CB -0.284 31.540 31.823 0.002 0.000 1.389 121 V HN 0.305 nan 8.190 nan 0.000 0.514 122 L N -1.058 120.167 121.223 0.002 0.000 3.003 122 L HA 0.139 4.479 4.340 -0.000 0.000 0.335 122 L C 1.755 178.627 176.870 0.003 0.000 1.038 122 L CA 0.511 55.354 54.840 0.004 0.000 1.555 122 L CB -0.031 42.030 42.059 0.003 0.000 2.586 122 L HN 0.202 nan 8.230 nan 0.000 0.563 123 K N 1.186 121.586 120.400 0.000 0.000 2.031 123 K HA -0.077 4.243 4.320 -0.000 0.000 0.205 123 K C 1.833 178.430 176.600 -0.004 0.000 1.049 123 K CA 1.681 57.968 56.287 -0.002 0.000 0.939 123 K CB -0.357 32.142 32.500 -0.003 0.000 0.717 123 K HN 0.199 nan 8.250 nan 0.000 0.438 124 R N 2.177 122.675 120.500 -0.005 0.000 2.159 124 R HA -0.100 4.240 4.340 -0.000 0.000 0.237 124 R C 1.736 178.032 176.300 -0.008 0.000 1.131 124 R CA 1.585 57.680 56.100 -0.009 0.000 0.982 124 R CB -0.119 30.177 30.300 -0.007 0.000 0.868 124 R HN 0.162 nan 8.270 nan 0.000 0.453 125 K N -0.692 119.708 120.400 0.000 0.000 1.984 125 K HA -0.052 4.268 4.320 -0.000 0.000 0.209 125 K C 1.939 178.544 176.600 0.008 0.000 1.046 125 K CA 1.672 57.965 56.287 0.009 0.000 0.934 125 K CB -0.323 32.184 32.500 0.013 0.000 0.717 125 K HN -0.023 nan 8.250 nan 0.000 0.438 126 V N 2.101 122.018 119.914 0.005 0.000 2.568 126 V HA -0.244 3.876 4.120 -0.000 0.000 0.253 126 V C 2.211 178.302 176.094 -0.005 0.000 1.072 126 V CA 1.328 63.631 62.300 0.005 0.000 1.084 126 V CB -0.498 31.326 31.823 0.003 0.000 0.676 126 V HN 0.281 nan 8.190 nan 0.000 0.469 127 I N -0.432 120.129 120.570 -0.015 0.000 2.162 127 I HA -0.089 4.081 4.170 -0.000 0.000 0.238 127 I C 2.607 178.688 176.117 -0.060 0.000 1.076 127 I CA 1.248 62.530 61.300 -0.031 0.000 1.353 127 I CB -1.319 36.663 38.000 -0.029 0.000 1.063 127 I HN 0.320 nan 8.210 nan 0.000 0.408 128 E N 1.032 121.192 120.200 -0.067 0.000 2.187 128 E HA -0.233 4.117 4.350 -0.000 0.000 0.199 128 E C 2.035 178.525 176.600 -0.184 0.000 1.004 128 E CA 1.152 57.471 56.400 -0.136 0.000 0.813 128 E CB -0.034 29.628 29.700 -0.063 0.000 0.736 128 E HN 0.430 nan 8.360 nan 0.000 0.468 129 K N 0.311 120.700 120.400 -0.019 0.000 2.067 129 K HA -0.008 4.312 4.320 -0.000 0.000 0.203 129 K C 2.241 178.869 176.600 0.047 0.000 1.048 129 K CA 0.372 56.711 56.287 0.086 0.000 0.954 129 K CB -1.046 31.506 32.500 0.086 0.000 0.737 129 K HN 0.065 nan 8.250 nan 0.000 0.444 130 V N 2.447 122.364 119.914 0.006 0.000 2.594 130 V HA -0.227 3.893 4.120 -0.000 0.000 0.253 130 V C 1.944 178.033 176.094 -0.008 0.000 1.069 130 V CA 1.688 63.991 62.300 0.006 0.000 1.082 130 V CB -0.166 31.656 31.823 -0.003 0.000 0.680 130 V HN 0.286 nan 8.190 nan 0.000 0.469 131 Q N -0.639 119.125 119.800 -0.060 0.000 2.123 131 Q HA -0.168 4.172 4.340 -0.000 0.000 0.199 131 Q C 1.984 177.953 176.000 -0.052 0.000 0.966 131 Q CA 2.126 57.877 55.803 -0.087 0.000 0.845 131 Q CB -0.609 28.032 28.738 -0.161 0.000 0.907 131 Q HN 0.843 nan 8.270 nan 0.000 0.439 132 H N 0.089 119.160 119.070 0.002 0.000 2.421 132 H HA -0.060 4.496 4.556 0.000 0.000 0.298 132 H C 1.836 177.166 175.328 0.003 0.000 1.087 132 H CA 0.669 56.719 56.048 0.002 0.000 1.330 132 H CB 0.298 30.061 29.762 0.002 0.000 1.388 132 H HN 0.101 nan 8.280 nan 0.000 0.526 133 I N 0.839 121.482 120.570 0.121 0.000 2.202 133 I HA -0.224 3.945 4.170 -0.000 0.000 0.242 133 I C 2.100 178.245 176.117 0.047 0.000 1.091 133 I CA 1.335 62.676 61.300 0.068 0.000 1.368 133 I CB -1.221 36.807 38.000 0.047 0.000 1.058 133 I HN 0.386 nan 8.210 nan 0.000 0.410 134 Q N -0.091 119.729 119.800 0.033 0.000 2.181 134 Q HA -0.186 4.154 4.340 -0.000 0.000 0.205 134 Q C 2.244 178.260 176.000 0.026 0.000 0.980 134 Q CA 1.006 56.821 55.803 0.020 0.000 0.862 134 Q CB -0.084 28.657 28.738 0.005 0.000 0.905 134 Q HN 0.362 nan 8.270 nan 0.000 0.429 135 L N 0.577 121.824 121.223 0.041 0.000 2.072 135 L HA -0.105 4.235 4.340 -0.000 0.000 0.205 135 L C 2.026 178.921 176.870 0.042 0.000 1.079 135 L CA 1.374 56.242 54.840 0.046 0.000 0.752 135 L CB -0.791 41.315 42.059 0.077 0.000 0.906 135 L HN 0.317 nan 8.230 nan 0.000 0.436 136 L N -0.259 120.992 121.223 0.047 0.000 1.994 136 L HA -0.269 4.071 4.340 -0.000 0.000 0.208 136 L C 2.742 179.628 176.870 0.026 0.000 1.071 136 L CA 1.622 56.483 54.840 0.034 0.000 0.745 136 L CB -0.648 41.431 42.059 0.033 0.000 0.892 136 L HN 0.434 nan 8.230 nan 0.000 0.431 137 Q N 1.246 121.061 119.800 0.025 0.000 2.248 137 Q HA -0.264 4.076 4.340 -0.000 0.000 0.208 137 Q C 1.770 177.782 176.000 0.020 0.000 0.984 137 Q CA 1.980 57.796 55.803 0.021 0.000 0.875 137 Q CB -0.470 28.279 28.738 0.019 0.000 0.910 137 Q HN 0.634 nan 8.270 nan 0.000 0.433 138 K N -0.558 119.854 120.400 0.020 0.000 2.314 138 K HA 0.070 4.389 4.320 -0.000 0.000 0.198 138 K C 1.169 177.780 176.600 0.018 0.000 1.045 138 K CA 0.702 56.999 56.287 0.017 0.000 0.988 138 K CB 0.166 32.675 32.500 0.015 0.000 0.783 138 K HN 0.014 nan 8.250 nan 0.000 0.484 139 N N 1.294 120.006 118.700 0.020 0.000 2.333 139 N HA -0.071 4.669 4.740 -0.000 0.000 0.178 139 N C 1.871 177.393 175.510 0.020 0.000 1.018 139 N CA 1.306 54.368 53.050 0.019 0.000 0.882 139 N CB 0.344 38.843 38.487 0.020 0.000 0.984 139 N HN 0.276 nan 8.380 nan 0.000 0.434 140 V N -1.862 118.065 119.914 0.022 0.000 2.878 140 V HA 0.187 4.306 4.120 -0.000 0.000 0.250 140 V C 2.326 178.438 176.094 0.030 0.000 1.075 140 V CA 0.583 62.899 62.300 0.026 0.000 1.096 140 V CB -0.248 31.589 31.823 0.024 0.000 0.724 140 V HN 0.011 nan 8.190 nan 0.000 0.467 141 R N 1.445 121.961 120.500 0.025 0.000 2.096 141 R HA -0.128 4.212 4.340 -0.000 0.000 0.240 141 R C 2.327 178.641 176.300 0.024 0.000 1.139 141 R CA 2.214 58.329 56.100 0.025 0.000 0.952 141 R CB -1.005 29.307 30.300 0.019 0.000 0.854 141 R HN 0.616 nan 8.270 nan 0.000 0.436 142 A N 0.297 123.129 122.820 0.020 0.000 1.898 142 A HA -0.205 4.115 4.320 -0.000 0.000 0.216 142 A C 2.164 179.760 177.584 0.019 0.000 1.181 142 A CA 1.563 53.609 52.037 0.015 0.000 0.620 142 A CB -0.531 18.476 19.000 0.012 0.000 0.819 142 A HN 0.468 nan 8.150 nan 0.000 0.442 143 Q N -0.295 119.521 119.800 0.026 0.000 2.061 143 Q HA -0.157 4.183 4.340 -0.000 0.000 0.204 143 Q C 1.964 177.996 176.000 0.053 0.000 0.984 143 Q CA 1.783 57.607 55.803 0.034 0.000 0.846 143 Q CB -0.339 28.421 28.738 0.036 0.000 0.902 143 Q HN 0.650 nan 8.270 nan 0.000 0.421 144 L N -0.591 120.672 121.223 0.067 0.000 1.971 144 L HA -0.246 4.094 4.340 -0.000 0.000 0.215 144 L C 2.345 179.250 176.870 0.059 0.000 1.072 144 L CA 1.487 56.394 54.840 0.112 0.000 0.758 144 L CB -0.550 41.571 42.059 0.103 0.000 0.889 144 L HN 0.223 nan 8.230 nan 0.000 0.433 145 V N -0.024 119.902 119.914 0.020 0.000 2.278 145 V HA -0.399 3.721 4.120 -0.000 0.000 0.251 145 V C 2.020 178.083 176.094 -0.052 0.000 1.062 145 V CA 2.401 64.689 62.300 -0.021 0.000 1.038 145 V CB -0.575 31.242 31.823 -0.010 0.000 0.646 145 V HN 0.505 nan 8.190 nan 0.000 0.447 146 D N -1.314 119.071 120.400 -0.026 0.000 2.117 146 D HA -0.166 4.474 4.640 -0.000 0.000 0.197 146 D C 2.205 178.471 176.300 -0.057 0.000 0.987 146 D CA 1.159 55.140 54.000 -0.032 0.000 0.829 146 D CB -0.095 40.701 40.800 -0.006 0.000 0.961 146 D HN 0.175 nan 8.370 nan 0.000 0.460 147 M N 0.349 119.927 119.600 -0.037 0.000 2.059 147 M HA -0.138 4.342 4.480 -0.000 0.000 0.259 147 M C 2.125 178.218 176.300 -0.346 0.000 1.072 147 M CA 1.437 56.712 55.300 -0.042 0.000 1.117 147 M CB -1.103 31.632 32.600 0.225 0.000 1.320 147 M HN -0.031 nan 8.290 nan 0.000 0.408 148 K N -0.056 119.921 120.400 -0.706 0.000 2.059 148 K HA -0.245 4.074 4.320 -0.000 0.000 0.212 148 K C 2.229 178.580 176.600 -0.415 0.000 1.050 148 K CA 2.029 57.745 56.287 -0.951 0.000 0.927 148 K CB -0.163 31.956 32.500 -0.635 0.000 0.714 148 K HN 0.146 nan 8.250 nan 0.000 0.447 149 R N 0.306 120.658 120.500 -0.247 0.000 2.091 149 R HA -0.163 4.177 4.340 -0.000 0.000 0.238 149 R C 2.362 178.597 176.300 -0.109 0.000 1.136 149 R CA 1.604 57.621 56.100 -0.139 0.000 0.959 149 R CB -0.265 29.979 30.300 -0.094 0.000 0.856 149 R HN 0.272 nan 8.270 nan 0.000 0.437 150 L N 0.783 121.943 121.223 -0.104 0.000 2.179 150 L HA -0.013 4.327 4.340 -0.000 0.000 0.208 150 L C 2.017 178.858 176.870 -0.049 0.000 1.096 150 L CA 1.822 56.627 54.840 -0.058 0.000 0.779 150 L CB -0.372 41.667 42.059 -0.032 0.000 0.922 150 L HN 0.198 nan 8.230 nan 0.000 0.443 151 E N -0.805 119.350 120.200 -0.076 0.000 2.058 151 E HA -0.195 4.155 4.350 -0.000 0.000 0.194 151 E C 2.046 178.628 176.600 -0.030 0.000 0.997 151 E CA 1.927 58.312 56.400 -0.025 0.000 0.801 151 E CB -0.210 29.480 29.700 -0.017 0.000 0.746 151 E HN 0.329 nan 8.360 nan 0.000 0.450 152 V N 0.930 120.804 119.914 -0.067 0.000 2.233 152 V HA -0.302 3.818 4.120 -0.000 0.000 0.247 152 V C 2.105 178.181 176.094 -0.030 0.000 1.050 152 V CA 2.351 64.623 62.300 -0.047 0.000 1.010 152 V CB -0.759 31.025 31.823 -0.065 0.000 0.637 152 V HN 0.438 nan 8.190 nan 0.000 0.444 153 D N -0.335 120.045 120.400 -0.035 0.000 2.133 153 D HA -0.223 4.417 4.640 -0.000 0.000 0.192 153 D C 1.955 178.247 176.300 -0.013 0.000 1.001 153 D CA 1.986 55.972 54.000 -0.023 0.000 0.844 153 D CB -0.176 40.609 40.800 -0.024 0.000 0.944 153 D HN 0.461 nan 8.370 nan 0.000 0.447 154 I N 0.103 120.667 120.570 -0.010 0.000 2.142 154 I HA -0.243 3.927 4.170 -0.000 0.000 0.240 154 I C 2.136 178.253 176.117 0.001 0.000 1.078 154 I CA 1.613 62.911 61.300 -0.002 0.000 1.343 154 I CB -0.444 37.559 38.000 0.005 0.000 1.046 154 I HN 0.150 nan 8.210 nan 0.000 0.405 155 D N 1.337 121.737 120.400 0.001 0.000 2.133 155 D HA -0.224 4.416 4.640 -0.000 0.000 0.195 155 D C 2.122 178.422 176.300 0.000 0.000 0.997 155 D CA 1.657 55.659 54.000 0.004 0.000 0.840 155 D CB -0.081 40.722 40.800 0.005 0.000 0.947 155 D HN 0.346 nan 8.370 nan 0.000 0.452 156 I N -0.283 120.284 120.570 -0.004 0.000 2.286 156 I HA -0.170 4.000 4.170 -0.000 0.000 0.245 156 I C 2.313 178.428 176.117 -0.003 0.000 1.104 156 I CA 0.933 62.230 61.300 -0.004 0.000 1.397 156 I CB -0.177 37.818 38.000 -0.008 0.000 1.072 156 I HN 0.030 nan 8.210 nan 0.000 0.417 157 K N 0.517 120.915 120.400 -0.003 0.000 2.288 157 K HA -0.041 4.279 4.320 -0.000 0.000 0.201 157 K C 1.940 178.540 176.600 -0.000 0.000 1.048 157 K CA 1.000 57.285 56.287 -0.002 0.000 0.956 157 K CB 0.098 32.596 32.500 -0.003 0.000 0.746 157 K HN 0.338 nan 8.250 nan 0.000 0.461 158 I N 1.165 121.736 120.570 0.001 0.000 2.400 158 I HA -0.212 3.958 4.170 -0.000 0.000 0.248 158 I C 2.410 178.528 176.117 0.002 0.000 1.109 158 I CA 0.784 62.085 61.300 0.002 0.000 1.425 158 I CB -0.131 37.871 38.000 0.004 0.000 1.094 158 I HN 0.135 nan 8.210 nan 0.000 0.425 159 R N 1.111 121.612 120.500 0.002 0.000 2.120 159 R HA -0.135 4.205 4.340 -0.000 0.000 0.234 159 R C 2.183 178.484 176.300 0.001 0.000 1.123 159 R CA 1.735 57.836 56.100 0.001 0.000 0.975 159 R CB -1.008 29.293 30.300 0.001 0.000 0.866 159 R HN 0.363 nan 8.270 nan 0.000 0.446 160 S N 0.037 115.737 115.700 -0.000 0.000 2.447 160 S HA -0.116 4.354 4.470 -0.000 0.000 0.233 160 S C 1.934 176.534 174.600 -0.000 0.000 1.006 160 S CA 0.813 59.013 58.200 -0.001 0.000 0.957 160 S CB -0.385 62.814 63.200 -0.001 0.000 0.773 160 S HN 0.500 nan 8.310 nan 0.000 0.507 161 C N 1.529 120.829 119.300 0.000 0.000 2.562 161 C HA 0.342 4.802 4.460 -0.000 0.000 0.266 161 C C 2.719 177.709 174.990 0.001 0.000 1.382 161 C CA 0.105 59.123 59.018 0.001 0.000 1.742 161 C CB -1.622 26.119 27.740 0.001 0.000 1.812 161 C HN 0.715 nan 8.230 nan 0.000 0.559 162 R N 0.583 121.084 120.500 0.001 0.000 2.092 162 R HA -0.046 4.294 4.340 -0.000 0.000 0.231 162 R C 1.970 178.270 176.300 0.001 0.000 1.119 162 R CA 1.690 57.791 56.100 0.001 0.000 0.970 162 R CB -0.506 29.795 30.300 0.001 0.000 0.864 162 R HN 0.508 nan 8.270 nan 0.000 0.440 163 G N -1.364 107.436 108.800 0.000 0.000 3.124 163 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.212 163 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.212 163 G C 0.421 175.322 174.900 0.000 0.000 1.181 163 G CA 0.216 45.316 45.100 0.000 0.000 0.803 163 G HN 0.328 nan 8.290 nan 0.000 0.529 164 S N -1.401 114.299 115.700 0.000 0.000 3.084 164 S HA 0.100 4.570 4.470 -0.000 0.000 0.262 164 S C 0.812 175.412 174.600 0.001 0.000 1.081 164 S CA -0.196 58.005 58.200 0.000 0.000 0.855 164 S CB 0.416 63.616 63.200 0.000 0.000 0.857 164 S HN 0.323 nan 8.310 nan 0.000 0.449 165 C N 3.365 122.665 119.300 0.001 0.000 2.443 165 C HA 0.485 4.945 4.460 -0.000 0.000 0.369 165 C C 2.448 177.439 174.990 0.001 0.000 1.241 165 C CA -0.078 58.940 59.018 0.001 0.000 2.413 165 C CB 0.890 28.630 27.740 0.001 0.000 2.451 165 C HN 0.703 nan 8.230 nan 0.000 0.595 166 S N 1.010 116.711 115.700 0.001 0.000 2.383 166 S HA -0.107 4.363 4.470 -0.000 0.000 0.229 166 S C 0.817 175.417 174.600 0.001 0.000 1.030 166 S CA 1.189 59.390 58.200 0.001 0.000 1.002 166 S CB 0.016 63.217 63.200 0.001 0.000 0.829 166 S HN 0.810 nan 8.310 nan 0.000 0.467 167 R N 0.121 120.622 120.500 0.002 0.000 2.888 167 R HA 0.731 5.071 4.340 -0.000 0.000 0.264 167 R C -1.897 174.404 176.300 0.002 0.000 1.045 167 R CA -0.272 55.829 56.100 0.002 0.000 0.962 167 R CB 2.183 32.484 30.300 0.002 0.000 1.210 167 R HN 0.292 nan 8.270 nan 0.000 0.479 168 A N 2.540 125.362 122.820 0.002 0.000 2.442 168 A HA 0.251 4.571 4.320 -0.000 0.000 0.284 168 A C -0.984 176.602 177.584 0.003 0.000 1.058 168 A CA -0.660 51.378 52.037 0.003 0.000 0.738 168 A CB 1.125 20.126 19.000 0.003 0.000 1.242 168 A HN 0.560 nan 8.150 nan 0.000 0.421 169 L N 2.763 123.988 121.223 0.004 0.000 2.700 169 L HA 0.123 4.463 4.340 -0.000 0.000 0.276 169 L C 0.887 177.761 176.870 0.005 0.000 1.200 169 L CA 0.746 55.589 54.840 0.005 0.000 0.951 169 L CB 0.006 42.069 42.059 0.006 0.000 1.226 169 L HN 0.907 nan 8.230 nan 0.000 0.489 170 A N 7.716 130.539 122.820 0.005 0.000 2.438 170 A HA 0.396 4.716 4.320 -0.000 0.000 0.280 170 A C 0.531 178.119 177.584 0.007 0.000 1.160 170 A CA -0.130 51.911 52.037 0.006 0.000 0.821 170 A CB 0.157 19.160 19.000 0.005 0.000 1.101 170 A HN 0.925 nan 8.150 nan 0.000 0.515 171 R N 1.131 121.636 120.500 0.008 0.000 3.328 171 R HA 0.754 5.094 4.340 -0.000 0.000 0.232 171 R C -0.819 175.488 176.300 0.012 0.000 1.606 171 R CA -0.629 55.477 56.100 0.011 0.000 1.025 171 R CB 0.876 31.184 30.300 0.013 0.000 1.701 171 R HN 0.784 nan 8.270 nan 0.000 0.526 172 E N -1.161 119.049 120.200 0.016 0.000 2.299 172 E HA 0.399 4.749 4.350 -0.000 0.000 0.260 172 E C -1.595 175.021 176.600 0.027 0.000 1.288 172 E CA -0.963 55.448 56.400 0.018 0.000 0.904 172 E CB 0.302 30.012 29.700 0.017 0.000 1.562 172 E HN 0.321 nan 8.360 nan 0.000 0.462 173 V N -2.685 117.249 119.914 0.033 0.000 3.120 173 V HA 0.821 4.941 4.120 -0.000 0.000 0.303 173 V C -1.405 174.725 176.094 0.061 0.000 1.238 173 V CA -0.776 61.556 62.300 0.052 0.000 1.008 173 V CB 2.141 33.991 31.823 0.045 0.000 1.064 173 V HN 0.818 nan 8.190 nan 0.000 0.434 174 D N 2.218 122.675 120.400 0.095 0.000 2.378 174 D HA 0.501 5.141 4.640 -0.000 0.000 0.265 174 D C 0.547 176.948 176.300 0.169 0.000 1.229 174 D CA -0.474 53.580 54.000 0.090 0.000 0.914 174 D CB 1.141 41.971 40.800 0.050 0.000 1.140 174 D HN 0.414 nan 8.370 nan 0.000 0.516 175 L N 2.461 123.778 121.223 0.158 0.000 2.610 175 L HA 0.079 4.419 4.340 -0.000 0.000 0.232 175 L C 1.778 178.754 176.870 0.176 0.000 1.149 175 L CA 0.770 55.739 54.840 0.216 0.000 0.872 175 L CB -0.982 41.132 42.059 0.091 0.000 0.992 175 L HN 0.312 nan 8.230 nan 0.000 0.447 176 K N 0.428 120.890 120.400 0.103 0.000 1.985 176 K HA -0.165 4.155 4.320 -0.000 0.000 0.210 176 K C 1.871 178.495 176.600 0.041 0.000 1.047 176 K CA 1.259 57.581 56.287 0.058 0.000 0.932 176 K CB -0.574 31.945 32.500 0.032 0.000 0.716 176 K HN 0.049 nan 8.250 nan 0.000 0.439 177 D N -0.613 119.785 120.400 -0.004 0.000 2.158 177 D HA -0.190 4.450 4.640 -0.000 0.000 0.197 177 D C 1.675 177.916 176.300 -0.098 0.000 0.995 177 D CA 1.259 55.208 54.000 -0.086 0.000 0.846 177 D CB -0.072 40.622 40.800 -0.178 0.000 0.941 177 D HN 0.211 nan 8.370 nan 0.000 0.456 178 Y N 0.761 121.061 120.300 0.001 0.000 2.163 178 Y HA -0.047 4.502 4.550 -0.001 0.000 0.288 178 Y C 2.509 178.410 175.900 0.001 0.000 1.136 178 Y CA 1.346 59.446 58.100 0.001 0.000 1.147 178 Y CB -0.370 38.091 38.460 0.001 0.000 0.987 178 Y HN 0.058 nan 8.280 nan 0.000 0.509 179 E N 0.016 120.314 120.200 0.164 0.000 2.017 179 E HA -0.245 4.105 4.350 -0.000 0.000 0.193 179 E C 1.747 178.381 176.600 0.056 0.000 0.997 179 E CA 1.632 58.087 56.400 0.091 0.000 0.804 179 E CB -0.281 29.459 29.700 0.067 0.000 0.757 179 E HN 0.693 nan 8.360 nan 0.000 0.448 180 D N -0.098 120.324 120.400 0.037 0.000 2.309 180 D HA -0.199 4.441 4.640 -0.000 0.000 0.212 180 D C 1.743 178.051 176.300 0.013 0.000 0.968 180 D CA 0.928 54.939 54.000 0.018 0.000 0.882 180 D CB -0.064 40.740 40.800 0.007 0.000 0.918 180 D HN 0.173 nan 8.370 nan 0.000 0.503 181 Q N -0.243 119.567 119.800 0.016 0.000 2.096 181 Q HA -0.089 4.250 4.340 -0.000 0.000 0.197 181 Q C 2.289 178.307 176.000 0.030 0.000 0.964 181 Q CA 0.902 56.711 55.803 0.011 0.000 0.838 181 Q CB -0.037 28.698 28.738 -0.005 0.000 0.906 181 Q HN 0.463 nan 8.270 nan 0.000 0.444 182 Q N 0.766 120.596 119.800 0.051 0.000 2.096 182 Q HA -0.212 4.128 4.340 -0.000 0.000 0.204 182 Q C 1.862 177.880 176.000 0.031 0.000 0.982 182 Q CA 1.453 57.285 55.803 0.048 0.000 0.850 182 Q CB -0.047 28.724 28.738 0.055 0.000 0.901 182 Q HN 0.182 nan 8.270 nan 0.000 0.422 183 K N 0.060 120.476 120.400 0.027 0.000 2.097 183 K HA -0.137 4.183 4.320 -0.000 0.000 0.205 183 K C 2.142 178.751 176.600 0.014 0.000 1.050 183 K CA 1.005 57.303 56.287 0.018 0.000 0.938 183 K CB 0.117 32.627 32.500 0.017 0.000 0.718 183 K HN 0.124 nan 8.250 nan 0.000 0.442 184 Q N 0.530 120.338 119.800 0.012 0.000 2.172 184 Q HA -0.049 4.291 4.340 -0.000 0.000 0.200 184 Q C 2.144 178.150 176.000 0.010 0.000 0.964 184 Q CA 0.962 56.770 55.803 0.009 0.000 0.855 184 Q CB -0.211 28.530 28.738 0.004 0.000 0.918 184 Q HN 0.352 nan 8.270 nan 0.000 0.444 185 L N 0.911 122.142 121.223 0.014 0.000 2.005 185 L HA -0.172 4.168 4.340 -0.000 0.000 0.207 185 L C 2.174 179.052 176.870 0.014 0.000 1.072 185 L CA 1.273 56.123 54.840 0.015 0.000 0.744 185 L CB -0.123 41.948 42.059 0.021 0.000 0.895 185 L HN 0.189 nan 8.230 nan 0.000 0.433 186 E N -0.351 119.857 120.200 0.014 0.000 2.110 186 E HA -0.318 4.031 4.350 -0.000 0.000 0.193 186 E C 1.889 178.495 176.600 0.010 0.000 0.988 186 E CA 1.112 57.520 56.400 0.012 0.000 0.804 186 E CB -0.354 29.354 29.700 0.012 0.000 0.745 186 E HN 0.567 nan 8.360 nan 0.000 0.458 187 Q N 0.917 120.723 119.800 0.009 0.000 2.297 187 Q HA -0.130 4.210 4.340 -0.000 0.000 0.208 187 Q C 1.768 177.772 176.000 0.007 0.000 0.981 187 Q CA 1.156 56.963 55.803 0.007 0.000 0.876 187 Q CB 0.290 29.032 28.738 0.007 0.000 0.921 187 Q HN 0.117 nan 8.270 nan 0.000 0.446 188 V N -0.150 119.769 119.914 0.008 0.000 2.690 188 V HA -0.095 4.025 4.120 -0.000 0.000 0.240 188 V C 2.096 178.194 176.094 0.008 0.000 1.078 188 V CA 0.593 62.898 62.300 0.008 0.000 1.102 188 V CB -0.230 31.598 31.823 0.008 0.000 0.800 188 V HN 0.304 nan 8.190 nan 0.000 0.479 189 I N 1.495 122.070 120.570 0.009 0.000 2.315 189 I HA -0.236 3.933 4.170 -0.000 0.000 0.251 189 I C 2.011 178.132 176.117 0.007 0.000 1.125 189 I CA 1.569 62.874 61.300 0.009 0.000 1.392 189 I CB -0.374 37.633 38.000 0.010 0.000 1.065 189 I HN 0.303 nan 8.210 nan 0.000 0.424 190 A N 1.153 123.976 122.820 0.006 0.000 2.426 190 A HA 0.058 4.377 4.320 -0.000 0.000 0.247 190 A C 0.577 178.163 177.584 0.004 0.000 1.389 190 A CA 0.238 52.279 52.037 0.005 0.000 1.129 190 A CB -0.595 18.408 19.000 0.005 0.000 0.928 190 A HN 0.281 nan 8.150 nan 0.000 0.557 191 K N 0.682 121.085 120.400 0.004 0.000 2.545 191 K HA 0.249 4.568 4.320 -0.000 0.000 0.252 191 K C -1.525 175.076 176.600 0.003 0.000 0.948 191 K CA -0.630 55.660 56.287 0.004 0.000 0.827 191 K CB 1.030 33.532 32.500 0.004 0.000 1.128 191 K HN 0.224 nan 8.250 nan 0.000 0.429 192 D N 4.497 124.898 120.400 0.002 0.000 2.382 192 D HA 0.164 4.804 4.640 -0.000 0.000 0.259 192 D C -0.108 176.192 176.300 0.000 0.000 1.224 192 D CA 0.366 54.366 54.000 0.000 0.000 0.894 192 D CB 0.237 41.037 40.800 -0.000 0.000 1.127 192 D HN 0.450 nan 8.370 nan 0.000 0.487 193 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