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 3d0t_1_D DATA FIRST_RESID 105 DATA SEQUENCE GSEESLKHAT RIIDEVVSKF LDDLGNAKSH LMSLYSACSX XXXXXXVDQK DATA SEQUENCE FQSIVIGCAL EDQKKIKRRL ETLLRNIDNS DKAIK 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 105 G HA2 0.000 nan 3.960 nan 0.000 0.244 105 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 105 G C 0.000 174.868 174.900 -0.053 0.000 0.946 105 G CA 0.000 45.076 45.100 -0.040 0.000 0.502 106 S N 0.724 116.400 115.700 -0.039 0.000 2.356 106 S HA -0.053 4.417 4.470 0.000 0.000 0.223 106 S C 1.824 176.393 174.600 -0.052 0.000 1.032 106 S CA 1.991 60.169 58.200 -0.037 0.000 1.005 106 S CB -0.230 62.956 63.200 -0.024 0.000 0.867 106 S HN 0.341 nan 8.310 nan 0.000 0.449 107 E N 1.040 121.206 120.200 -0.056 0.000 2.358 107 E HA -0.068 4.282 4.350 0.000 0.000 0.195 107 E C 1.815 178.353 176.600 -0.104 0.000 1.010 107 E CA 0.758 57.121 56.400 -0.061 0.000 0.856 107 E CB -0.038 29.634 29.700 -0.045 0.000 0.795 107 E HN 0.648 nan 8.360 nan 0.000 0.504 108 E N -0.153 119.960 120.200 -0.144 0.000 2.122 108 E HA 0.023 4.373 4.350 0.000 0.000 0.190 108 E C 1.923 178.262 176.600 -0.435 0.000 0.977 108 E CA 0.935 57.169 56.400 -0.276 0.000 0.820 108 E CB 0.010 29.571 29.700 -0.232 0.000 0.770 108 E HN 0.014 nan 8.360 nan 0.000 0.462 109 S N 0.500 116.062 115.700 -0.230 0.000 2.402 109 S HA -0.048 4.422 4.470 0.000 0.000 0.229 109 S C 1.788 176.344 174.600 -0.074 0.000 1.021 109 S CA 0.545 58.667 58.200 -0.130 0.000 0.974 109 S CB -0.237 62.940 63.200 -0.039 0.000 0.800 109 S HN 0.294 nan 8.310 nan 0.000 0.484 110 L N 1.540 122.716 121.223 -0.077 0.000 1.970 110 L HA -0.185 4.155 4.340 0.000 0.000 0.212 110 L C 2.365 179.220 176.870 -0.025 0.000 1.071 110 L CA 1.647 56.465 54.840 -0.037 0.000 0.751 110 L CB -0.369 41.667 42.059 -0.037 0.000 0.889 110 L HN 0.278 nan 8.230 nan 0.000 0.432 111 K N -1.228 119.134 120.400 -0.063 0.000 2.074 111 K HA -0.239 4.081 4.320 0.000 0.000 0.209 111 K C 2.015 178.667 176.600 0.087 0.000 1.048 111 K CA 1.621 57.898 56.287 -0.018 0.000 0.926 111 K CB -0.242 32.223 32.500 -0.058 0.000 0.713 111 K HN 0.432 nan 8.250 nan 0.000 0.444 112 H N -0.047 119.024 119.070 0.002 0.000 2.293 112 H HA -0.034 4.522 4.556 0.000 0.000 0.300 112 H C 2.045 177.374 175.328 0.003 0.000 1.082 112 H CA 1.470 57.520 56.048 0.002 0.000 1.308 112 H CB -0.585 29.178 29.762 0.002 0.000 1.375 112 H HN 0.259 nan 8.280 nan 0.000 0.495 113 A N 0.076 122.977 122.820 0.134 0.000 1.930 113 A HA -0.146 4.175 4.320 0.000 0.000 0.217 113 A C 2.574 180.187 177.584 0.049 0.000 1.175 113 A CA 1.969 54.048 52.037 0.071 0.000 0.627 113 A CB -0.830 18.198 19.000 0.046 0.000 0.815 113 A HN 0.425 nan 8.150 nan 0.000 0.443 114 T N 0.026 114.607 114.554 0.046 0.000 2.777 114 T HA -0.138 4.212 4.350 0.000 0.000 0.266 114 T C 1.999 176.721 174.700 0.037 0.000 1.040 114 T CA 1.638 63.758 62.100 0.033 0.000 1.141 114 T CB -0.251 68.631 68.868 0.024 0.000 0.868 114 T HN 0.801 nan 8.240 nan 0.000 0.444 115 R N 0.788 121.318 120.500 0.049 0.000 2.276 115 R HA 0.183 4.523 4.340 0.000 0.000 0.203 115 R C 2.035 178.354 176.300 0.033 0.000 1.017 115 R CA 0.855 56.980 56.100 0.042 0.000 1.010 115 R CB -0.525 29.805 30.300 0.049 0.000 0.900 115 R HN 0.346 nan 8.270 nan 0.000 0.469 116 I N 0.827 121.417 120.570 0.034 0.000 2.500 116 I HA -0.153 4.017 4.170 0.000 0.000 0.252 116 I C 1.847 177.977 176.117 0.021 0.000 1.142 116 I CA 0.519 61.832 61.300 0.022 0.000 1.451 116 I CB -0.030 37.983 38.000 0.020 0.000 1.093 116 I HN 0.138 nan 8.210 nan 0.000 0.430 117 I N 0.522 121.106 120.570 0.023 0.000 2.233 117 I HA -0.225 3.945 4.170 0.000 0.000 0.243 117 I C 2.089 178.221 176.117 0.026 0.000 1.093 117 I CA 1.443 62.755 61.300 0.020 0.000 1.380 117 I CB -1.329 36.681 38.000 0.017 0.000 1.067 117 I HN 0.205 nan 8.210 nan 0.000 0.413 118 D N 1.189 121.606 120.400 0.027 0.000 2.158 118 D HA -0.210 4.431 4.640 0.000 0.000 0.197 118 D C 2.128 178.449 176.300 0.034 0.000 0.995 118 D CA 1.292 55.310 54.000 0.031 0.000 0.846 118 D CB -0.111 40.706 40.800 0.028 0.000 0.941 118 D HN 0.473 nan 8.370 nan 0.000 0.456 119 E N -0.070 120.148 120.200 0.030 0.000 2.107 119 E HA -0.082 4.268 4.350 0.000 0.000 0.191 119 E C 2.306 178.930 176.600 0.040 0.000 0.982 119 E CA 0.385 56.803 56.400 0.030 0.000 0.809 119 E CB 0.196 29.909 29.700 0.021 0.000 0.756 119 E HN 0.094 nan 8.360 nan 0.000 0.459 120 V N 0.981 120.919 119.914 0.039 0.000 2.295 120 V HA -0.231 3.889 4.120 0.000 0.000 0.246 120 V C 2.346 178.490 176.094 0.083 0.000 1.049 120 V CA 1.333 63.661 62.300 0.047 0.000 1.024 120 V CB -0.377 31.462 31.823 0.026 0.000 0.648 120 V HN 0.129 nan 8.190 nan 0.000 0.447 121 V N -0.579 119.382 119.914 0.079 0.000 2.343 121 V HA -0.254 3.866 4.120 0.000 0.000 0.247 121 V C 2.641 178.822 176.094 0.144 0.000 1.051 121 V CA 2.356 64.731 62.300 0.126 0.000 1.036 121 V CB -0.653 31.222 31.823 0.087 0.000 0.654 121 V HN 0.577 nan 8.190 nan 0.000 0.451 122 S N -0.401 115.349 115.700 0.084 0.000 2.382 122 S HA -0.241 4.229 4.470 0.000 0.000 0.228 122 S C 2.049 176.678 174.600 0.048 0.000 1.027 122 S CA 2.036 60.268 58.200 0.053 0.000 0.991 122 S CB -0.209 63.012 63.200 0.034 0.000 0.823 122 S HN 0.632 nan 8.310 nan 0.000 0.469 123 K N 0.197 120.639 120.400 0.070 0.000 2.155 123 K HA 0.004 4.324 4.320 0.000 0.000 0.203 123 K C 1.672 178.327 176.600 0.091 0.000 1.052 123 K CA 1.229 57.553 56.287 0.063 0.000 0.948 123 K CB -0.594 31.946 32.500 0.066 0.000 0.728 123 K HN 0.378 nan 8.250 nan 0.000 0.448 124 F N 1.109 121.059 119.950 -0.001 0.000 2.163 124 F HA 0.036 4.563 4.527 0.000 0.000 0.297 124 F C 1.400 177.199 175.800 -0.002 0.000 1.094 124 F CA 1.259 59.258 58.000 -0.001 0.000 1.290 124 F CB -0.240 38.758 39.000 -0.002 0.000 1.017 124 F HN -0.026 nan 8.300 nan 0.000 0.483 125 L N -0.042 121.061 121.223 -0.200 0.000 2.083 125 L HA -0.210 4.130 4.340 0.000 0.000 0.209 125 L C 2.142 178.881 176.870 -0.219 0.000 1.083 125 L CA 1.375 56.053 54.840 -0.270 0.000 0.752 125 L CB -0.844 41.164 42.059 -0.085 0.000 0.899 125 L HN 0.081 nan 8.230 nan 0.000 0.433 126 D N -0.032 120.293 120.400 -0.125 0.000 2.117 126 D HA -0.161 4.479 4.640 0.000 0.000 0.198 126 D C 1.763 177.994 176.300 -0.115 0.000 0.982 126 D CA 1.129 55.075 54.000 -0.090 0.000 0.828 126 D CB -0.188 40.587 40.800 -0.042 0.000 0.967 126 D HN 0.286 nan 8.370 nan 0.000 0.464 127 D N 0.606 120.925 120.400 -0.135 0.000 2.144 127 D HA -0.110 4.530 4.640 0.000 0.000 0.199 127 D C 2.230 178.412 176.300 -0.196 0.000 0.984 127 D CA 0.214 54.143 54.000 -0.119 0.000 0.834 127 D CB -0.317 40.453 40.800 -0.050 0.000 0.955 127 D HN 0.200 nan 8.370 nan 0.000 0.465 128 L N 0.526 121.519 121.223 -0.383 0.000 2.056 128 L HA -0.051 4.289 4.340 0.000 0.000 0.207 128 L C 2.260 179.014 176.870 -0.193 0.000 1.078 128 L CA 1.777 56.399 54.840 -0.363 0.000 0.749 128 L CB -0.526 41.196 42.059 -0.561 0.000 0.901 128 L HN 0.061 nan 8.230 nan 0.000 0.433 129 G N -0.421 108.279 108.800 -0.167 0.000 2.442 129 G HA2 -0.291 3.669 3.960 0.000 0.000 0.219 129 G HA3 -0.291 3.669 3.960 0.000 0.000 0.219 129 G C 1.315 176.177 174.900 -0.064 0.000 1.141 129 G CA 0.892 45.933 45.100 -0.099 0.000 0.763 129 G HN 0.434 nan 8.290 nan 0.000 0.554 130 N N 1.074 119.738 118.700 -0.060 0.000 2.270 130 N HA -0.035 4.705 4.740 0.000 0.000 0.181 130 N C 2.517 178.033 175.510 0.010 0.000 1.016 130 N CA 1.059 54.097 53.050 -0.020 0.000 0.870 130 N CB -0.235 38.244 38.487 -0.014 0.000 0.979 130 N HN 0.334 nan 8.380 nan 0.000 0.431 131 A N 1.713 124.519 122.820 -0.024 0.000 1.898 131 A HA -0.128 4.192 4.320 0.000 0.000 0.216 131 A C 2.212 179.788 177.584 -0.014 0.000 1.181 131 A CA 1.189 53.213 52.037 -0.022 0.000 0.620 131 A CB -0.397 18.570 19.000 -0.055 0.000 0.819 131 A HN 0.195 nan 8.150 nan 0.000 0.442 132 K N 0.362 120.741 120.400 -0.034 0.000 2.032 132 K HA -0.180 4.140 4.320 0.000 0.000 0.209 132 K C 2.370 178.969 176.600 -0.001 0.000 1.048 132 K CA 1.966 58.234 56.287 -0.030 0.000 0.927 132 K CB -0.240 32.232 32.500 -0.047 0.000 0.712 132 K HN 0.567 nan 8.250 nan 0.000 0.441 133 S N -0.652 115.052 115.700 0.007 0.000 2.382 133 S HA -0.221 4.249 4.470 0.000 0.000 0.228 133 S C 1.967 176.600 174.600 0.054 0.000 1.027 133 S CA 1.442 59.652 58.200 0.016 0.000 0.991 133 S CB -0.540 62.657 63.200 -0.005 0.000 0.823 133 S HN 0.584 nan 8.310 nan 0.000 0.469 134 H N 0.416 119.458 119.070 -0.047 0.000 2.395 134 H HA 0.183 4.739 4.556 0.000 0.000 0.299 134 H C 2.007 177.290 175.328 -0.076 0.000 1.070 134 H CA 1.308 57.319 56.048 -0.061 0.000 1.356 134 H CB -0.057 29.664 29.762 -0.069 0.000 1.401 134 H HN 0.350 nan 8.280 nan 0.000 0.524 135 L N -0.252 121.014 121.223 0.071 0.000 2.109 135 L HA -0.166 4.174 4.340 0.000 0.000 0.207 135 L C 2.530 179.439 176.870 0.064 0.000 1.086 135 L CA 0.455 55.297 54.840 0.003 0.000 0.760 135 L CB -0.202 41.836 42.059 -0.034 0.000 0.910 135 L HN 0.411 nan 8.230 nan 0.000 0.437 136 M N -0.603 119.036 119.600 0.065 0.000 2.159 136 M HA -0.199 4.281 4.480 0.000 0.000 0.263 136 M C 2.618 179.003 176.300 0.143 0.000 1.063 136 M CA 1.607 56.971 55.300 0.106 0.000 1.110 136 M CB -0.869 31.767 32.600 0.060 0.000 1.374 136 M HN 0.246 nan 8.290 nan 0.000 0.411 137 S N 0.298 116.053 115.700 0.092 0.000 2.356 137 S HA -0.091 4.379 4.470 0.000 0.000 0.223 137 S C 1.946 176.600 174.600 0.090 0.000 1.032 137 S CA 0.994 59.235 58.200 0.068 0.000 1.005 137 S CB -0.114 63.091 63.200 0.009 0.000 0.867 137 S HN 0.497 nan 8.310 nan 0.000 0.449 138 L N -0.217 121.042 121.223 0.059 0.000 2.093 138 L HA -0.045 4.296 4.340 0.000 0.000 0.208 138 L C 2.446 179.449 176.870 0.223 0.000 1.085 138 L CA 1.661 56.491 54.840 -0.017 0.000 0.755 138 L CB -0.686 41.103 42.059 -0.450 0.000 0.904 138 L HN 0.438 nan 8.230 nan 0.000 0.435 139 Y N 1.213 121.562 120.300 0.081 0.000 2.200 139 Y HA -0.262 4.288 4.550 0.000 0.000 0.290 139 Y C 2.806 178.766 175.900 0.100 0.000 1.137 139 Y CA 1.512 59.675 58.100 0.104 0.000 1.163 139 Y CB -0.276 38.217 38.460 0.055 0.000 0.988 139 Y HN 0.220 nan 8.280 nan 0.000 0.518 140 S N -0.210 115.503 115.700 0.020 0.000 2.603 140 S HA 0.078 4.548 4.470 0.000 0.000 0.229 140 S C 1.820 176.382 174.600 -0.063 0.000 0.972 140 S CA 0.392 58.541 58.200 -0.086 0.000 0.935 140 S CB -0.518 62.709 63.200 0.045 0.000 0.769 140 S HN 0.488 nan 8.310 nan 0.000 0.536 141 A N 0.011 122.840 122.820 0.016 0.000 2.081 141 A HA 0.223 4.543 4.320 0.000 0.000 0.214 141 A C 2.077 179.652 177.584 -0.013 0.000 1.158 141 A CA 0.631 52.708 52.037 0.066 0.000 0.724 141 A CB -0.817 18.336 19.000 0.254 0.000 0.826 141 A HN 0.674 nan 8.150 nan 0.000 0.463 142 C N -1.477 117.773 119.300 -0.084 0.000 2.611 142 C HA 0.216 4.676 4.460 0.000 0.000 0.283 142 C C 2.085 176.940 174.990 -0.225 0.000 1.340 142 C CA 0.413 59.346 59.018 -0.142 0.000 1.716 142 C CB -0.910 26.757 27.740 -0.123 0.000 2.134 142 C HN 0.563 nan 8.230 nan 0.000 0.526 152 D N 2.575 123.012 120.400 0.062 0.000 2.374 152 D HA 0.278 4.918 4.640 0.000 0.000 0.240 152 D C 0.984 177.345 176.300 0.102 0.000 1.229 152 D CA 0.018 54.069 54.000 0.085 0.000 0.895 152 D CB 1.518 42.392 40.800 0.124 0.000 1.046 152 D HN 0.496 nan 8.370 nan 0.000 0.498 153 Q N 3.696 123.534 119.800 0.063 0.000 2.050 153 Q HA -0.183 4.157 4.340 0.000 0.000 0.202 153 Q C 1.691 177.727 176.000 0.059 0.000 0.980 153 Q CA 1.037 56.867 55.803 0.046 0.000 0.840 153 Q CB -0.396 28.358 28.738 0.026 0.000 0.898 153 Q HN 0.594 nan 8.270 nan 0.000 0.424 154 K N -0.037 120.410 120.400 0.079 0.000 2.074 154 K HA -0.189 4.131 4.320 0.000 0.000 0.209 154 K C 1.956 178.638 176.600 0.138 0.000 1.048 154 K CA 1.308 57.650 56.287 0.092 0.000 0.926 154 K CB -0.201 32.358 32.500 0.098 0.000 0.713 154 K HN 0.107 nan 8.250 nan 0.000 0.444 155 F N 1.726 121.688 119.950 0.019 0.000 2.149 155 F HA -0.050 4.477 4.527 0.000 0.000 0.294 155 F C 2.546 178.352 175.800 0.010 0.000 1.095 155 F CA 1.520 59.534 58.000 0.022 0.000 1.276 155 F CB -0.463 38.560 39.000 0.039 0.000 1.023 155 F HN 0.138 nan 8.300 nan 0.000 0.480 156 Q N -0.275 119.516 119.800 -0.014 0.000 2.181 156 Q HA -0.181 4.159 4.340 0.000 0.000 0.205 156 Q C 2.091 178.009 176.000 -0.137 0.000 0.980 156 Q CA 2.089 57.826 55.803 -0.110 0.000 0.862 156 Q CB -0.158 28.571 28.738 -0.015 0.000 0.905 156 Q HN 0.393 nan 8.270 nan 0.000 0.429 157 S N 0.356 116.006 115.700 -0.084 0.000 2.371 157 S HA -0.069 4.401 4.470 0.000 0.000 0.224 157 S C 1.819 176.354 174.600 -0.108 0.000 1.029 157 S CA 0.867 59.024 58.200 -0.072 0.000 0.978 157 S CB -0.100 63.081 63.200 -0.031 0.000 0.833 157 S HN 0.388 nan 8.310 nan 0.000 0.466 158 I N 1.690 122.177 120.570 -0.139 0.000 2.264 158 I HA -0.113 4.057 4.170 0.000 0.000 0.248 158 I C 2.213 178.196 176.117 -0.223 0.000 1.111 158 I CA 1.177 62.384 61.300 -0.155 0.000 1.382 158 I CB -1.404 36.508 38.000 -0.145 0.000 1.060 158 I HN 0.167 nan 8.210 nan 0.000 0.418 159 V N 0.923 120.623 119.914 -0.356 0.000 2.379 159 V HA -0.206 3.914 4.120 0.000 0.000 0.245 159 V C 2.490 178.479 176.094 -0.175 0.000 1.044 159 V CA 1.236 63.347 62.300 -0.314 0.000 1.036 159 V CB -0.375 31.197 31.823 -0.417 0.000 0.664 159 V HN 0.253 nan 8.190 nan 0.000 0.453 160 I N 1.331 121.813 120.570 -0.148 0.000 2.236 160 I HA -0.252 3.918 4.170 0.000 0.000 0.249 160 I C 2.444 178.517 176.117 -0.075 0.000 1.102 160 I CA 1.900 63.144 61.300 -0.094 0.000 1.365 160 I CB -0.751 37.204 38.000 -0.075 0.000 1.051 160 I HN 0.454 nan 8.210 nan 0.000 0.420 161 G N -0.088 108.666 108.800 -0.077 0.000 2.534 161 G HA2 -0.111 3.849 3.960 0.000 0.000 0.217 161 G HA3 -0.111 3.849 3.960 0.000 0.000 0.217 161 G C 0.658 175.526 174.900 -0.053 0.000 1.128 161 G CA -0.112 44.954 45.100 -0.056 0.000 0.784 161 G HN 0.340 nan 8.290 nan 0.000 0.542 162 C N 1.283 120.542 119.300 -0.068 0.000 2.652 162 C HA 0.626 5.086 4.460 0.000 0.000 0.412 162 C C 1.347 176.312 174.990 -0.042 0.000 1.294 162 C CA -1.159 57.826 59.018 -0.055 0.000 2.127 162 C CB 0.206 27.904 27.740 -0.071 0.000 2.691 162 C HN 0.598 nan 8.230 nan 0.000 0.615 163 A N 3.407 126.209 122.820 -0.029 0.000 2.531 163 A HA 0.181 4.501 4.320 0.000 0.000 0.236 163 A C 1.378 178.949 177.584 -0.023 0.000 1.062 163 A CA -0.235 51.789 52.037 -0.022 0.000 0.760 163 A CB 0.052 19.043 19.000 -0.015 0.000 0.995 163 A HN 1.041 nan 8.150 nan 0.000 0.501 164 L N 1.017 122.228 121.223 -0.020 0.000 2.013 164 L HA -0.159 4.181 4.340 0.000 0.000 0.212 164 L C 2.057 178.919 176.870 -0.014 0.000 1.073 164 L CA 2.560 57.389 54.840 -0.020 0.000 0.753 164 L CB -1.230 40.820 42.059 -0.016 0.000 0.890 164 L HN 0.826 nan 8.230 nan 0.000 0.432 165 E N 0.321 120.516 120.200 -0.009 0.000 2.058 165 E HA -0.223 4.127 4.350 0.000 0.000 0.194 165 E C 1.836 178.434 176.600 -0.002 0.000 0.997 165 E CA 1.544 57.942 56.400 -0.003 0.000 0.801 165 E CB -0.385 29.314 29.700 -0.002 0.000 0.746 165 E HN 0.588 nan 8.360 nan 0.000 0.450 166 D N 0.956 121.352 120.400 -0.006 0.000 2.178 166 D HA -0.146 4.494 4.640 0.000 0.000 0.201 166 D C 2.039 178.334 176.300 -0.008 0.000 0.980 166 D CA 0.865 54.862 54.000 -0.005 0.000 0.842 166 D CB -0.295 40.498 40.800 -0.011 0.000 0.948 166 D HN 0.311 nan 8.370 nan 0.000 0.472 167 Q N 0.482 120.271 119.800 -0.020 0.000 2.061 167 Q HA -0.138 4.202 4.340 0.000 0.000 0.204 167 Q C 2.089 178.087 176.000 -0.003 0.000 0.984 167 Q CA 1.145 56.931 55.803 -0.029 0.000 0.846 167 Q CB -0.097 28.616 28.738 -0.041 0.000 0.902 167 Q HN 0.306 nan 8.270 nan 0.000 0.421 168 K N 0.931 121.334 120.400 0.004 0.000 2.063 168 K HA -0.180 4.140 4.320 0.000 0.000 0.208 168 K C 2.098 178.719 176.600 0.036 0.000 1.048 168 K CA 1.154 57.453 56.287 0.021 0.000 0.928 168 K CB -0.144 32.366 32.500 0.017 0.000 0.713 168 K HN 0.073 nan 8.250 nan 0.000 0.442 169 K N 1.016 121.433 120.400 0.029 0.000 2.032 169 K HA -0.156 4.164 4.320 0.000 0.000 0.209 169 K C 2.074 178.707 176.600 0.054 0.000 1.048 169 K CA 1.119 57.427 56.287 0.036 0.000 0.927 169 K CB 0.051 32.566 32.500 0.026 0.000 0.712 169 K HN -0.011 nan 8.250 nan 0.000 0.441 170 I N 1.925 122.529 120.570 0.057 0.000 2.099 170 I HA -0.298 3.872 4.170 0.000 0.000 0.239 170 I C 2.466 178.664 176.117 0.136 0.000 1.066 170 I CA 1.549 62.905 61.300 0.094 0.000 1.324 170 I CB -1.103 36.938 38.000 0.068 0.000 1.037 170 I HN 0.320 nan 8.210 nan 0.000 0.401 171 K N 0.669 121.142 120.400 0.121 0.000 2.074 171 K HA -0.272 4.048 4.320 0.000 0.000 0.209 171 K C 2.311 179.032 176.600 0.201 0.000 1.048 171 K CA 1.789 58.183 56.287 0.178 0.000 0.926 171 K CB -0.041 32.526 32.500 0.113 0.000 0.713 171 K HN -0.025 nan 8.250 nan 0.000 0.444 172 R N 1.261 121.835 120.500 0.125 0.000 2.075 172 R HA -0.053 4.287 4.340 0.000 0.000 0.232 172 R C 2.215 178.559 176.300 0.072 0.000 1.126 172 R CA 1.650 57.805 56.100 0.091 0.000 0.963 172 R CB -0.460 29.876 30.300 0.061 0.000 0.858 172 R HN 0.224 nan 8.270 nan 0.000 0.435 173 R N -0.400 120.146 120.500 0.076 0.000 2.081 173 R HA -0.110 4.230 4.340 0.000 0.000 0.235 173 R C 1.751 178.083 176.300 0.054 0.000 1.131 173 R CA 1.452 57.586 56.100 0.057 0.000 0.960 173 R CB -0.340 29.998 30.300 0.064 0.000 0.856 173 R HN 0.182 nan 8.270 nan 0.000 0.436 174 L N 1.603 122.887 121.223 0.101 0.000 2.012 174 L HA -0.173 4.167 4.340 0.000 0.000 0.210 174 L C 2.052 178.909 176.870 -0.022 0.000 1.073 174 L CA 1.830 56.726 54.840 0.093 0.000 0.748 174 L CB -0.910 41.308 42.059 0.265 0.000 0.891 174 L HN 0.266 nan 8.230 nan 0.000 0.431 175 E N -1.560 118.620 120.200 -0.033 0.000 2.077 175 E HA -0.200 4.150 4.350 0.000 0.000 0.193 175 E C 1.970 178.514 176.600 -0.093 0.000 0.989 175 E CA 1.720 58.027 56.400 -0.154 0.000 0.800 175 E CB -0.260 29.396 29.700 -0.072 0.000 0.746 175 E HN 0.457 nan 8.360 nan 0.000 0.452 176 T N 1.710 116.242 114.554 -0.036 0.000 2.746 176 T HA -0.101 4.249 4.350 0.000 0.000 0.267 176 T C 1.973 176.653 174.700 -0.033 0.000 1.039 176 T CA 0.763 62.847 62.100 -0.026 0.000 1.142 176 T CB -0.168 68.697 68.868 -0.005 0.000 0.866 176 T HN 0.075 nan 8.240 nan 0.000 0.444 177 L N 0.329 121.533 121.223 -0.031 0.000 2.046 177 L HA -0.022 4.318 4.340 0.000 0.000 0.208 177 L C 2.425 179.264 176.870 -0.052 0.000 1.077 177 L CA 1.076 55.896 54.840 -0.034 0.000 0.747 177 L CB -0.470 41.571 42.059 -0.030 0.000 0.896 177 L HN 0.263 nan 8.230 nan 0.000 0.432 178 L N -0.739 120.436 121.223 -0.081 0.000 2.201 178 L HA -0.195 4.145 4.340 0.000 0.000 0.212 178 L C 2.785 179.605 176.870 -0.083 0.000 1.105 178 L CA 0.948 55.728 54.840 -0.100 0.000 0.775 178 L CB -0.364 41.591 42.059 -0.173 0.000 0.913 178 L HN 0.244 nan 8.230 nan 0.000 0.440 179 R N 0.047 120.502 120.500 -0.075 0.000 2.062 179 R HA -0.115 4.225 4.340 0.000 0.000 0.229 179 R C 2.137 178.416 176.300 -0.036 0.000 1.128 179 R CA 1.315 57.382 56.100 -0.055 0.000 0.960 179 R CB -0.002 30.269 30.300 -0.048 0.000 0.855 179 R HN 0.348 nan 8.270 nan 0.000 0.432 180 N N 1.114 119.796 118.700 -0.029 0.000 2.069 180 N HA -0.201 4.539 4.740 0.000 0.000 0.191 180 N C 1.708 177.210 175.510 -0.013 0.000 1.031 180 N CA 1.065 54.106 53.050 -0.016 0.000 0.852 180 N CB -0.338 38.143 38.487 -0.011 0.000 1.018 180 N HN 0.212 nan 8.380 nan 0.000 0.423 181 I N 1.638 122.194 120.570 -0.024 0.000 2.286 181 I HA -0.234 3.936 4.170 0.000 0.000 0.248 181 I C 1.680 177.780 176.117 -0.028 0.000 1.115 181 I CA 1.328 62.612 61.300 -0.026 0.000 1.392 181 I CB -0.874 37.100 38.000 -0.043 0.000 1.065 181 I HN 0.087 nan 8.210 nan 0.000 0.418 182 D N 0.487 120.867 120.400 -0.032 0.000 2.178 182 D HA -0.185 4.455 4.640 0.000 0.000 0.201 182 D C 1.788 178.080 176.300 -0.013 0.000 0.980 182 D CA 1.074 55.058 54.000 -0.028 0.000 0.842 182 D CB 0.082 40.863 40.800 -0.032 0.000 0.948 182 D HN 0.243 nan 8.370 nan 0.000 0.472 183 N N -0.534 118.162 118.700 -0.006 0.000 2.270 183 N HA -0.104 4.636 4.740 0.000 0.000 0.181 183 N C 1.653 177.177 175.510 0.022 0.000 1.016 183 N CA 0.557 53.611 53.050 0.006 0.000 0.870 183 N CB -0.354 38.135 38.487 0.004 0.000 0.979 183 N HN 0.091 nan 8.380 nan 0.000 0.431 184 S N 0.873 116.590 115.700 0.029 0.000 2.368 184 S HA -0.152 4.318 4.470 0.000 0.000 0.225 184 S C 1.610 176.256 174.600 0.076 0.000 1.030 184 S CA 1.206 59.448 58.200 0.071 0.000 0.999 184 S CB -0.276 62.975 63.200 0.085 0.000 0.844 184 S HN 0.281 nan 8.310 nan 0.000 0.459 185 D N 1.266 121.680 120.400 0.023 0.000 2.078 185 D HA -0.195 4.445 4.640 0.000 0.000 0.193 185 D C 2.016 178.333 176.300 0.029 0.000 0.990 185 D CA 1.695 55.700 54.000 0.007 0.000 0.827 185 D CB -0.262 40.520 40.800 -0.029 0.000 0.975 185 D HN 0.683 nan 8.370 nan 0.000 0.451 186 K N 0.487 120.898 120.400 0.019 0.000 2.280 186 K HA -0.033 4.287 4.320 0.000 0.000 0.202 186 K C 1.942 178.560 176.600 0.030 0.000 1.047 186 K CA 1.207 57.506 56.287 0.019 0.000 0.942 186 K CB -0.159 32.347 32.500 0.010 0.000 0.739 186 K HN 0.038 nan 8.250 nan 0.000 0.457 187 A N 1.615 124.461 122.820 0.043 0.000 2.067 187 A HA 0.041 4.361 4.320 0.000 0.000 0.219 187 A C 0.993 178.609 177.584 0.054 0.000 1.158 187 A CA 0.447 52.511 52.037 0.045 0.000 0.661 187 A CB -0.235 18.796 19.000 0.052 0.000 0.801 187 A HN 0.275 nan 8.150 nan 0.000 0.452 188 I N 1.394 122.011 120.570 0.078 0.000 2.294 188 I HA 0.204 4.374 4.170 0.000 0.000 0.295 188 I C 0.070 176.220 176.117 0.055 0.000 1.098 188 I CA 0.254 61.605 61.300 0.085 0.000 1.277 188 I CB -0.069 38.023 38.000 0.152 0.000 1.434 188 I HN 0.247 nan 8.210 nan 0.000 0.498 189 K N 0.000 120.423 120.400 0.038 0.000 2.780 189 K HA 0.000 4.320 4.320 0.000 0.000 0.191 189 K CA 0.000 56.303 56.287 0.027 0.000 0.838 189 K CB 0.000 32.511 32.500 0.018 0.000 1.064 189 K HN 0.000 nan 8.250 nan 0.000 0.543