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 2hod_1_G DATA FIRST_RESID 119 DATA SEQUENCE IEVLKRKVIE KVQHIQLLQK NVRAQLVDMK RLEVDIDIKI RSCRGSCSRA DATA SEQUENCE LAREVDLKDY EDQQKQLEQV IAKD 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 119 I HA 0.000 nan 4.170 nan 0.000 0.000 119 I C 0.000 176.117 176.117 0.000 0.000 0.000 119 I CA 0.000 61.300 61.300 0.000 0.000 0.000 119 I CB 0.000 38.000 38.000 0.000 0.000 0.000 120 E N -1.295 118.905 120.200 0.000 0.000 2.993 120 E HA 0.107 4.457 4.350 -0.000 0.000 0.327 120 E C 0.782 177.382 176.600 0.000 0.000 1.631 120 E CA 0.929 57.329 56.400 0.000 0.000 1.515 120 E CB 0.209 29.910 29.700 0.001 0.000 1.454 120 E HN 0.095 nan 8.360 nan 0.000 0.459 121 V N -0.153 119.761 119.914 0.001 0.000 1.416 121 V HA -0.433 3.687 4.120 -0.000 0.000 0.023 121 V C 2.087 178.181 176.094 0.000 0.000 1.405 121 V CA 2.584 64.885 62.300 0.001 0.000 2.282 121 V CB -1.388 30.436 31.823 0.002 0.000 1.643 121 V HN 0.550 nan 8.190 nan 0.000 0.838 122 L N -0.474 120.749 121.223 -0.000 0.000 2.044 122 L HA -0.057 4.283 4.340 -0.000 0.000 0.205 122 L C 2.240 179.108 176.870 -0.002 0.000 1.075 122 L CA 2.286 57.125 54.840 -0.001 0.000 0.747 122 L CB -0.937 41.122 42.059 -0.000 0.000 0.903 122 L HN 0.520 nan 8.230 nan 0.000 0.435 123 K N -0.566 119.832 120.400 -0.003 0.000 2.569 123 K HA -0.053 4.267 4.320 -0.000 0.000 0.193 123 K C 1.274 177.870 176.600 -0.006 0.000 1.026 123 K CA 0.140 56.425 56.287 -0.004 0.000 1.093 123 K CB 0.366 32.864 32.500 -0.004 0.000 0.849 123 K HN 0.162 nan 8.250 nan 0.000 0.509 124 R N 0.138 120.635 120.500 -0.005 0.000 1.895 124 R HA 0.127 4.467 4.340 -0.000 0.000 0.129 124 R C 0.919 177.215 176.300 -0.006 0.000 2.021 124 R CA -0.060 56.036 56.100 -0.006 0.000 1.709 124 R CB -0.502 29.797 30.300 -0.003 0.000 1.397 124 R HN -0.179 nan 8.270 nan 0.000 0.484 125 K N 1.455 121.854 120.400 -0.002 0.000 2.738 125 K HA -0.076 4.244 4.320 -0.000 0.000 0.206 125 K C 0.277 176.878 176.600 0.001 0.000 0.981 125 K CA 0.444 56.733 56.287 0.002 0.000 0.981 125 K CB -0.163 32.342 32.500 0.007 0.000 0.807 125 K HN 0.056 nan 8.250 nan 0.000 0.482 126 V N 0.112 120.023 119.914 -0.004 0.000 2.743 126 V HA -0.118 4.002 4.120 -0.000 0.000 0.237 126 V C 1.753 177.840 176.094 -0.011 0.000 1.113 126 V CA 0.807 63.105 62.300 -0.004 0.000 1.141 126 V CB -0.135 31.686 31.823 -0.004 0.000 0.873 126 V HN 0.440 nan 8.190 nan 0.000 0.486 127 I N 0.620 121.179 120.570 -0.018 0.000 2.236 127 I HA -0.284 3.886 4.170 -0.000 0.000 0.249 127 I C 2.241 178.332 176.117 -0.043 0.000 1.102 127 I CA 2.357 63.640 61.300 -0.029 0.000 1.365 127 I CB -0.972 37.008 38.000 -0.033 0.000 1.051 127 I HN 0.508 nan 8.210 nan 0.000 0.420 128 E N 1.779 121.952 120.200 -0.045 0.000 2.058 128 E HA -0.228 4.122 4.350 -0.000 0.000 0.194 128 E C 0.714 177.300 176.600 -0.023 0.000 0.997 128 E CA 1.162 57.524 56.400 -0.063 0.000 0.801 128 E CB -0.043 29.643 29.700 -0.024 0.000 0.746 128 E HN 0.452 nan 8.360 nan 0.000 0.450 129 K N 0.957 121.357 120.400 0.000 0.000 3.000 129 K HA 0.088 4.408 4.320 -0.000 0.000 0.265 129 K C 0.176 176.780 176.600 0.006 0.000 1.260 129 K CA 0.073 56.368 56.287 0.015 0.000 1.209 129 K CB 0.736 33.244 32.500 0.014 0.000 1.484 129 K HN 0.121 nan 8.250 nan 0.000 0.283 130 V N -1.325 118.588 119.914 -0.002 0.000 3.333 130 V HA -0.174 3.946 4.120 -0.000 0.000 0.257 130 V C 1.850 177.931 176.094 -0.021 0.000 1.821 130 V CA 0.398 62.695 62.300 -0.007 0.000 0.978 130 V CB -0.064 31.752 31.823 -0.013 0.000 0.948 130 V HN 0.490 nan 8.190 nan 0.000 0.348 131 Q N 0.772 120.537 119.800 -0.059 0.000 1.890 131 Q HA -0.173 4.167 4.340 -0.000 0.000 0.208 131 Q C 1.055 176.996 176.000 -0.098 0.000 0.982 131 Q CA 1.712 57.432 55.803 -0.137 0.000 0.856 131 Q CB -0.145 28.434 28.738 -0.266 0.000 0.915 131 Q HN 0.707 nan 8.270 nan 0.000 0.427 132 H N -0.096 118.976 119.070 0.002 0.000 3.109 132 H HA 0.121 4.677 4.556 0.000 0.000 0.298 132 H C 0.052 175.381 175.328 0.002 0.000 1.248 132 H CA 0.381 56.430 56.048 0.002 0.000 1.204 132 H CB 0.031 29.794 29.762 0.002 0.000 1.367 132 H HN 0.299 nan 8.280 nan 0.000 0.592 133 I N -1.210 119.412 120.570 0.087 0.000 4.983 133 I HA -0.077 4.093 4.170 -0.000 0.000 0.346 133 I C 1.753 177.892 176.117 0.036 0.000 1.261 133 I CA 0.331 61.663 61.300 0.052 0.000 1.406 133 I CB 0.406 38.426 38.000 0.033 0.000 1.529 133 I HN 0.149 nan 8.210 nan 0.000 0.524 134 Q N 0.753 120.571 119.800 0.030 0.000 2.403 134 Q HA 0.159 4.499 4.340 -0.000 0.000 0.203 134 Q C 1.790 177.810 176.000 0.033 0.000 0.932 134 Q CA 0.323 56.139 55.803 0.021 0.000 0.945 134 Q CB 0.402 29.145 28.738 0.008 0.000 1.045 134 Q HN 0.401 nan 8.270 nan 0.000 0.511 135 L N 0.659 121.914 121.223 0.054 0.000 2.034 135 L HA -0.077 4.263 4.340 -0.000 0.000 0.203 135 L C 1.843 178.737 176.870 0.040 0.000 1.074 135 L CA 1.276 56.154 54.840 0.063 0.000 0.748 135 L CB -0.408 41.713 42.059 0.103 0.000 0.905 135 L HN 0.327 nan 8.230 nan 0.000 0.439 136 L N 0.586 121.830 121.223 0.036 0.000 2.083 136 L HA -0.208 4.132 4.340 -0.000 0.000 0.209 136 L C 2.667 179.550 176.870 0.023 0.000 1.083 136 L CA 1.875 56.730 54.840 0.025 0.000 0.752 136 L CB -1.557 40.515 42.059 0.022 0.000 0.899 136 L HN 0.578 nan 8.230 nan 0.000 0.433 137 Q N -0.356 119.458 119.800 0.023 0.000 2.508 137 Q HA -0.190 4.150 4.340 -0.000 0.000 0.214 137 Q C 1.960 177.972 176.000 0.020 0.000 0.979 137 Q CA 1.217 57.032 55.803 0.020 0.000 0.911 137 Q CB 0.043 28.791 28.738 0.017 0.000 0.969 137 Q HN 0.275 nan 8.270 nan 0.000 0.504 138 K N 0.550 120.963 120.400 0.022 0.000 2.225 138 K HA 0.016 4.336 4.320 -0.000 0.000 0.204 138 K C 1.351 177.962 176.600 0.019 0.000 1.047 138 K CA 0.808 57.107 56.287 0.020 0.000 0.970 138 K CB -0.029 32.484 32.500 0.023 0.000 0.939 138 K HN 0.167 nan 8.250 nan 0.000 0.472 139 N N 1.721 120.433 118.700 0.019 0.000 2.094 139 N HA -0.172 4.568 4.740 -0.000 0.000 0.191 139 N C 1.861 177.381 175.510 0.018 0.000 1.023 139 N CA 1.854 54.913 53.050 0.016 0.000 0.857 139 N CB -0.438 38.058 38.487 0.015 0.000 1.013 139 N HN 0.225 nan 8.380 nan 0.000 0.426 140 V N 0.692 120.618 119.914 0.020 0.000 2.261 140 V HA -0.255 3.865 4.120 -0.000 0.000 0.246 140 V C 2.274 178.385 176.094 0.028 0.000 1.047 140 V CA 2.049 64.364 62.300 0.024 0.000 1.015 140 V CB -0.975 30.862 31.823 0.024 0.000 0.642 140 V HN 0.394 nan 8.190 nan 0.000 0.446 141 R N 2.155 122.670 120.500 0.025 0.000 2.174 141 R HA -0.186 4.154 4.340 -0.000 0.000 0.253 141 R C 2.149 178.463 176.300 0.022 0.000 1.165 141 R CA 2.129 58.244 56.100 0.026 0.000 0.984 141 R CB -1.215 29.097 30.300 0.020 0.000 0.873 141 R HN 0.578 nan 8.270 nan 0.000 0.456 142 A N 1.183 124.013 122.820 0.017 0.000 1.877 142 A HA -0.195 4.125 4.320 -0.000 0.000 0.216 142 A C 2.209 179.800 177.584 0.012 0.000 1.186 142 A CA 1.519 53.563 52.037 0.011 0.000 0.620 142 A CB -0.477 18.528 19.000 0.009 0.000 0.822 142 A HN 0.533 nan 8.150 nan 0.000 0.443 143 Q N -0.847 118.967 119.800 0.023 0.000 1.993 143 Q HA -0.102 4.238 4.340 -0.000 0.000 0.202 143 Q C 2.125 178.156 176.000 0.051 0.000 0.984 143 Q CA 1.380 57.203 55.803 0.034 0.000 0.837 143 Q CB -0.326 28.438 28.738 0.044 0.000 0.902 143 Q HN 0.660 nan 8.270 nan 0.000 0.423 144 L N 0.331 121.599 121.223 0.074 0.000 2.270 144 L HA -0.214 4.126 4.340 -0.000 0.000 0.217 144 L C 1.730 178.629 176.870 0.048 0.000 1.107 144 L CA 0.756 55.672 54.840 0.126 0.000 0.772 144 L CB 0.104 42.229 42.059 0.110 0.000 0.902 144 L HN 0.098 nan 8.230 nan 0.000 0.439 145 V N -2.201 117.712 119.914 -0.002 0.000 3.570 145 V HA -0.050 4.070 4.120 -0.000 0.000 0.257 145 V C 1.701 177.753 176.094 -0.070 0.000 1.272 145 V CA 0.842 63.112 62.300 -0.050 0.000 1.079 145 V CB 0.480 32.288 31.823 -0.024 0.000 0.829 145 V HN 0.346 nan 8.190 nan 0.000 0.454 146 D N 0.493 120.868 120.400 -0.040 0.000 2.123 146 D HA -0.129 4.511 4.640 -0.000 0.000 0.200 146 D C 2.055 178.318 176.300 -0.063 0.000 0.976 146 D CA 1.453 55.431 54.000 -0.037 0.000 0.831 146 D CB 0.068 40.863 40.800 -0.009 0.000 0.974 146 D HN 0.160 nan 8.370 nan 0.000 0.469 147 M N 0.137 119.697 119.600 -0.065 0.000 2.288 147 M HA 0.017 4.497 4.480 -0.000 0.000 0.266 147 M C 2.039 178.112 176.300 -0.379 0.000 1.072 147 M CA 0.662 55.904 55.300 -0.096 0.000 1.132 147 M CB -0.772 31.886 32.600 0.097 0.000 1.386 147 M HN 0.040 nan 8.290 nan 0.000 0.432 148 K N 0.322 120.411 120.400 -0.520 0.000 2.519 148 K HA -0.122 4.198 4.320 -0.000 0.000 0.196 148 K C 1.702 178.089 176.600 -0.355 0.000 1.041 148 K CA 1.029 56.901 56.287 -0.691 0.000 0.954 148 K CB 0.247 32.494 32.500 -0.422 0.000 0.774 148 K HN 0.241 nan 8.250 nan 0.000 0.480 149 R N -1.186 119.178 120.500 -0.227 0.000 2.383 149 R HA 0.075 4.415 4.340 -0.000 0.000 0.205 149 R C 1.741 177.983 176.300 -0.097 0.000 0.875 149 R CA -0.042 55.978 56.100 -0.133 0.000 1.039 149 R CB -0.022 30.225 30.300 -0.089 0.000 1.267 149 R HN 0.062 nan 8.270 nan 0.000 0.635 150 L N 2.005 123.175 121.223 -0.090 0.000 2.093 150 L HA -0.087 4.253 4.340 -0.000 0.000 0.208 150 L C 2.019 178.866 176.870 -0.040 0.000 1.085 150 L CA 2.003 56.815 54.840 -0.047 0.000 0.755 150 L CB -0.465 41.579 42.059 -0.025 0.000 0.904 150 L HN 0.050 nan 8.230 nan 0.000 0.435 151 E N -0.134 120.026 120.200 -0.066 0.000 2.007 151 E HA -0.206 4.144 4.350 -0.000 0.000 0.203 151 E C 2.024 178.607 176.600 -0.029 0.000 1.020 151 E CA 2.647 59.030 56.400 -0.028 0.000 0.845 151 E CB -0.809 28.857 29.700 -0.056 0.000 0.779 151 E HN 0.250 nan 8.360 nan 0.000 0.466 152 V N 2.070 121.948 119.914 -0.059 0.000 2.370 152 V HA -0.325 3.795 4.120 -0.000 0.000 0.252 152 V C 2.391 178.469 176.094 -0.027 0.000 1.068 152 V CA 2.350 64.626 62.300 -0.041 0.000 1.061 152 V CB -0.929 30.860 31.823 -0.057 0.000 0.656 152 V HN 0.488 nan 8.190 nan 0.000 0.455 153 D N -0.074 120.308 120.400 -0.030 0.000 2.097 153 D HA -0.154 4.486 4.640 -0.000 0.000 0.195 153 D C 2.134 178.428 176.300 -0.011 0.000 0.989 153 D CA 1.637 55.625 54.000 -0.020 0.000 0.827 153 D CB 0.076 40.864 40.800 -0.021 0.000 0.966 153 D HN 0.470 nan 8.370 nan 0.000 0.456 154 I N 0.791 121.357 120.570 -0.007 0.000 2.163 154 I HA -0.256 3.914 4.170 -0.000 0.000 0.240 154 I C 2.344 178.463 176.117 0.002 0.000 1.081 154 I CA 1.395 62.695 61.300 0.001 0.000 1.353 154 I CB -0.416 37.588 38.000 0.007 0.000 1.054 154 I HN 0.026 nan 8.210 nan 0.000 0.407 155 D N 1.260 121.663 120.400 0.004 0.000 2.191 155 D HA -0.250 4.390 4.640 -0.000 0.000 0.195 155 D C 1.999 178.300 176.300 0.003 0.000 1.003 155 D CA 1.762 55.765 54.000 0.006 0.000 0.867 155 D CB -0.074 40.730 40.800 0.008 0.000 0.926 155 D HN 0.376 nan 8.370 nan 0.000 0.450 156 I N -0.754 119.815 120.570 -0.002 0.000 2.480 156 I HA -0.094 4.076 4.170 -0.000 0.000 0.251 156 I C 2.277 178.393 176.117 -0.002 0.000 1.124 156 I CA 0.622 61.921 61.300 -0.003 0.000 1.444 156 I CB -0.057 37.939 38.000 -0.006 0.000 1.098 156 I HN -0.011 nan 8.210 nan 0.000 0.428 157 K N 0.259 120.657 120.400 -0.002 0.000 2.137 157 K HA -0.049 4.271 4.320 -0.000 0.000 0.202 157 K C 1.988 178.588 176.600 0.001 0.000 1.052 157 K CA 0.886 57.172 56.287 -0.001 0.000 0.961 157 K CB 0.075 32.574 32.500 -0.002 0.000 0.741 157 K HN 0.077 nan 8.250 nan 0.000 0.452 158 I N 1.594 122.166 120.570 0.002 0.000 2.439 158 I HA -0.159 4.011 4.170 -0.000 0.000 0.251 158 I C 2.175 178.293 176.117 0.003 0.000 1.139 158 I CA 1.103 62.405 61.300 0.003 0.000 1.438 158 I CB -0.084 37.919 38.000 0.006 0.000 1.085 158 I HN -0.023 nan 8.210 nan 0.000 0.427 159 R N 0.041 120.542 120.500 0.003 0.000 2.280 159 R HA -0.009 4.331 4.340 -0.000 0.000 0.207 159 R C 1.440 177.741 176.300 0.002 0.000 1.043 159 R CA 1.078 57.180 56.100 0.003 0.000 1.006 159 R CB -0.143 30.158 30.300 0.003 0.000 0.885 159 R HN 0.464 nan 8.270 nan 0.000 0.467 160 S N -1.518 114.183 115.700 0.001 0.000 2.677 160 S HA 0.092 4.562 4.470 -0.000 0.000 0.246 160 S C 0.801 175.401 174.600 0.001 0.000 1.005 160 S CA -0.679 57.521 58.200 0.000 0.000 1.062 160 S CB 0.023 63.223 63.200 -0.000 0.000 0.778 160 S HN 0.345 nan 8.310 nan 0.000 0.461 161 C N 0.532 119.833 119.300 0.001 0.000 3.123 161 C HA 0.339 4.799 4.460 -0.000 0.000 0.399 161 C C 2.506 177.497 174.990 0.001 0.000 1.320 161 C CA -0.514 58.505 59.018 0.001 0.000 1.949 161 C CB -0.487 27.254 27.740 0.002 0.000 2.692 161 C HN 0.628 nan 8.230 nan 0.000 0.623 162 R N 1.634 122.135 120.500 0.002 0.000 2.204 162 R HA -0.126 4.214 4.340 -0.000 0.000 0.253 162 R C 1.520 177.821 176.300 0.001 0.000 1.172 162 R CA 1.685 57.786 56.100 0.002 0.000 0.994 162 R CB -0.560 29.741 30.300 0.002 0.000 0.874 162 R HN 0.587 nan 8.270 nan 0.000 0.462 163 G N -0.372 108.429 108.800 0.001 0.000 4.433 163 G HA2 0.197 4.157 3.960 -0.000 0.000 0.304 163 G HA3 0.197 4.157 3.960 -0.000 0.000 0.304 163 G C 0.429 175.329 174.900 0.001 0.000 1.254 163 G CA 0.118 45.219 45.100 0.001 0.000 0.999 163 G HN 0.303 nan 8.290 nan 0.000 0.576 164 S N -2.640 113.060 115.700 0.001 0.000 2.221 164 S HA 0.139 4.609 4.470 -0.000 0.000 0.264 164 S C 0.367 174.968 174.600 0.001 0.000 0.971 164 S CA -0.066 58.134 58.200 0.001 0.000 1.397 164 S CB 0.688 63.889 63.200 0.000 0.000 1.050 164 S HN 0.219 nan 8.310 nan 0.000 0.507 165 C N 2.922 122.223 119.300 0.001 0.000 2.719 165 C HA 0.885 5.345 4.460 -0.000 0.000 0.327 165 C C 1.875 176.866 174.990 0.001 0.000 1.238 165 C CA 0.072 59.090 59.018 0.001 0.000 1.727 165 C CB 1.681 29.422 27.740 0.001 0.000 2.256 165 C HN 0.720 nan 8.230 nan 0.000 0.489 166 S N 2.480 118.181 115.700 0.001 0.000 2.138 166 S HA -0.083 4.387 4.470 -0.000 0.000 0.186 166 S C 0.522 175.123 174.600 0.002 0.000 1.409 166 S CA 0.428 58.629 58.200 0.001 0.000 2.447 166 S CB -0.533 62.668 63.200 0.001 0.000 0.289 166 S HN 0.880 nan 8.310 nan 0.000 0.349 167 R N 2.016 122.517 120.500 0.002 0.000 2.643 167 R HA 0.601 4.941 4.340 -0.000 0.000 0.270 167 R C -0.392 175.909 176.300 0.002 0.000 1.061 167 R CA 0.330 56.431 56.100 0.002 0.000 1.107 167 R CB -0.375 29.926 30.300 0.002 0.000 0.999 167 R HN 0.708 nan 8.270 nan 0.000 0.460 168 A N 3.662 126.484 122.820 0.003 0.000 2.337 168 A HA 0.525 4.845 4.320 -0.000 0.000 0.331 168 A C -1.025 176.561 177.584 0.004 0.000 1.137 168 A CA -1.030 51.009 52.037 0.003 0.000 0.807 168 A CB 1.234 20.236 19.000 0.003 0.000 1.250 168 A HN 0.715 nan 8.150 nan 0.000 0.468 169 L N 1.964 123.190 121.223 0.004 0.000 2.276 169 L HA 0.635 4.975 4.340 -0.000 0.000 0.286 169 L C 0.118 176.991 176.870 0.006 0.000 1.061 169 L CA -0.034 54.809 54.840 0.005 0.000 0.807 169 L CB 0.855 42.917 42.059 0.006 0.000 1.177 169 L HN 0.797 nan 8.230 nan 0.000 0.429 170 A N 7.330 130.153 122.820 0.005 0.000 2.322 170 A HA 0.639 4.959 4.320 -0.000 0.000 0.327 170 A C 0.055 177.643 177.584 0.007 0.000 1.394 170 A CA -0.740 51.301 52.037 0.006 0.000 0.921 170 A CB 0.241 19.244 19.000 0.005 0.000 1.153 170 A HN 0.802 nan 8.150 nan 0.000 0.523 171 R N 1.972 122.478 120.500 0.009 0.000 3.328 171 R HA 0.764 5.104 4.340 -0.000 0.000 0.232 171 R C -0.846 175.462 176.300 0.013 0.000 1.606 171 R CA -0.490 55.617 56.100 0.010 0.000 1.025 171 R CB 0.342 30.650 30.300 0.012 0.000 1.701 171 R HN 0.499 nan 8.270 nan 0.000 0.526 172 E N -0.895 119.314 120.200 0.016 0.000 2.437 172 E HA 0.637 4.987 4.350 -0.000 0.000 0.253 172 E C -1.280 175.338 176.600 0.030 0.000 0.905 172 E CA -1.276 55.136 56.400 0.020 0.000 0.871 172 E CB 2.480 32.190 29.700 0.017 0.000 1.649 172 E HN 0.169 nan 8.360 nan 0.000 0.422 173 V N 1.762 121.698 119.914 0.038 0.000 2.735 173 V HA 0.043 4.163 4.120 -0.000 0.000 0.276 173 V C -1.346 174.792 176.094 0.073 0.000 1.083 173 V CA -0.725 61.612 62.300 0.063 0.000 0.923 173 V CB 1.558 33.423 31.823 0.069 0.000 1.053 173 V HN 0.632 nan 8.190 nan 0.000 0.471 174 D N 4.531 124.968 120.400 0.061 0.000 2.368 174 D HA 0.039 4.679 4.640 -0.000 0.000 0.268 174 D C 0.647 177.012 176.300 0.107 0.000 1.298 174 D CA 0.071 54.100 54.000 0.049 0.000 0.938 174 D CB 1.217 42.017 40.800 0.000 0.000 1.101 174 D HN 0.328 nan 8.370 nan 0.000 0.509 175 L N 4.670 125.955 121.223 0.103 0.000 2.298 175 L HA -0.057 4.283 4.340 -0.000 0.000 0.209 175 L C 2.138 179.075 176.870 0.111 0.000 1.084 175 L CA 0.988 55.911 54.840 0.139 0.000 0.816 175 L CB -0.244 41.865 42.059 0.083 0.000 0.967 175 L HN 0.471 nan 8.230 nan 0.000 0.460 176 K N -1.297 119.140 120.400 0.061 0.000 2.555 176 K HA -0.143 4.177 4.320 -0.000 0.000 0.193 176 K C 1.122 177.738 176.600 0.026 0.000 1.032 176 K CA 1.223 57.534 56.287 0.040 0.000 1.004 176 K CB 0.103 32.616 32.500 0.023 0.000 0.804 176 K HN 0.138 nan 8.250 nan 0.000 0.496 177 D N -0.216 120.197 120.400 0.021 0.000 2.414 177 D HA -0.053 4.587 4.640 -0.000 0.000 0.237 177 D C 1.365 177.639 176.300 -0.044 0.000 0.975 177 D CA 0.542 54.513 54.000 -0.049 0.000 0.917 177 D CB -0.004 40.721 40.800 -0.126 0.000 1.061 177 D HN 0.171 nan 8.370 nan 0.000 0.480 178 Y N 1.185 121.486 120.300 0.001 0.000 2.089 178 Y HA 0.022 4.572 4.550 -0.000 0.000 0.282 178 Y C 1.689 177.590 175.900 0.001 0.000 1.139 178 Y CA 1.162 59.263 58.100 0.001 0.000 1.123 178 Y CB -0.252 38.208 38.460 0.001 0.000 0.980 178 Y HN -0.005 nan 8.280 nan 0.000 0.493 179 E N 0.803 121.114 120.200 0.185 0.000 2.385 179 E HA -0.121 4.229 4.350 -0.000 0.000 0.201 179 E C 0.356 176.994 176.600 0.063 0.000 1.250 179 E CA 0.508 56.966 56.400 0.097 0.000 1.104 179 E CB -0.260 29.481 29.700 0.069 0.000 1.174 179 E HN 0.574 nan 8.360 nan 0.000 0.461 180 D N -0.818 119.616 120.400 0.058 0.000 2.954 180 D HA 0.001 4.641 4.640 -0.000 0.000 0.266 180 D C 1.373 177.687 176.300 0.022 0.000 1.277 180 D CA 0.079 54.095 54.000 0.027 0.000 1.130 180 D CB 0.352 41.157 40.800 0.008 0.000 1.440 180 D HN 0.060 nan 8.370 nan 0.000 0.427 181 Q N 1.084 120.895 119.800 0.018 0.000 1.956 181 Q HA -0.221 4.119 4.340 -0.000 0.000 0.208 181 Q C 2.297 178.317 176.000 0.033 0.000 0.998 181 Q CA 2.257 58.068 55.803 0.014 0.000 0.855 181 Q CB -0.322 28.417 28.738 0.002 0.000 0.928 181 Q HN 0.417 nan 8.270 nan 0.000 0.418 182 Q N 0.508 120.343 119.800 0.059 0.000 2.325 182 Q HA -0.234 4.106 4.340 -0.000 0.000 0.211 182 Q C 1.885 177.906 176.000 0.035 0.000 0.988 182 Q CA 1.296 57.130 55.803 0.053 0.000 0.887 182 Q CB -0.271 28.507 28.738 0.067 0.000 0.915 182 Q HN 0.097 nan 8.270 nan 0.000 0.440 183 K N 1.489 121.908 120.400 0.031 0.000 2.031 183 K HA -0.190 4.130 4.320 -0.000 0.000 0.205 183 K C 2.088 178.698 176.600 0.016 0.000 1.049 183 K CA 1.999 58.299 56.287 0.022 0.000 0.939 183 K CB 0.058 32.570 32.500 0.020 0.000 0.717 183 K HN 0.572 nan 8.250 nan 0.000 0.438 184 Q N 0.431 120.240 119.800 0.014 0.000 2.172 184 Q HA -0.102 4.238 4.340 -0.000 0.000 0.200 184 Q C 1.906 177.912 176.000 0.011 0.000 0.964 184 Q CA 1.122 56.931 55.803 0.010 0.000 0.855 184 Q CB -0.647 28.094 28.738 0.006 0.000 0.918 184 Q HN 0.190 nan 8.270 nan 0.000 0.444 185 L N 0.304 121.536 121.223 0.015 0.000 2.549 185 L HA -0.004 4.336 4.340 -0.000 0.000 0.229 185 L C 1.054 177.933 176.870 0.015 0.000 1.158 185 L CA 1.481 56.331 54.840 0.016 0.000 0.842 185 L CB -0.082 41.990 42.059 0.022 0.000 0.952 185 L HN 0.147 nan 8.230 nan 0.000 0.452 186 E N -1.564 118.645 120.200 0.014 0.000 2.481 186 E HA 0.041 4.391 4.350 -0.000 0.000 0.198 186 E C 1.706 178.312 176.600 0.009 0.000 1.027 186 E CA 0.198 56.605 56.400 0.012 0.000 0.900 186 E CB 0.304 30.012 29.700 0.013 0.000 0.993 186 E HN 0.579 nan 8.360 nan 0.000 0.482 187 Q N -0.919 118.886 119.800 0.009 0.000 2.263 187 Q HA 0.038 4.378 4.340 -0.000 0.000 0.196 187 Q C 1.956 177.960 176.000 0.006 0.000 0.965 187 Q CA 0.793 56.600 55.803 0.006 0.000 0.851 187 Q CB 0.271 29.012 28.738 0.006 0.000 0.948 187 Q HN 0.120 nan 8.270 nan 0.000 0.516 188 V N 1.821 121.739 119.914 0.006 0.000 2.324 188 V HA -0.233 3.887 4.120 -0.000 0.000 0.250 188 V C 1.684 177.781 176.094 0.006 0.000 1.060 188 V CA 1.270 63.573 62.300 0.006 0.000 1.042 188 V CB -0.418 31.409 31.823 0.007 0.000 0.650 188 V HN 0.396 nan 8.190 nan 0.000 0.450 189 I N 1.345 121.919 120.570 0.008 0.000 2.532 189 I HA 0.338 4.508 4.170 -0.000 0.000 0.302 189 I C 0.243 176.363 176.117 0.006 0.000 1.176 189 I CA 0.281 61.585 61.300 0.008 0.000 1.975 189 I CB -0.629 37.377 38.000 0.010 0.000 1.536 189 I HN 0.265 nan 8.210 nan 0.000 0.919 190 A N 5.329 128.151 122.820 0.004 0.000 2.517 190 A HA 0.439 4.759 4.320 -0.000 0.000 0.300 190 A C -0.247 177.338 177.584 0.001 0.000 1.225 190 A CA -0.581 51.458 52.037 0.003 0.000 0.883 190 A CB 0.422 19.424 19.000 0.003 0.000 1.459 190 A HN 0.518 nan 8.150 nan 0.000 0.437 191 K N 0.974 121.374 120.400 -0.000 0.000 3.069 191 K HA 0.261 4.581 4.320 -0.000 0.000 0.280 191 K C -0.311 176.287 176.600 -0.004 0.000 2.717 191 K CA 1.210 57.496 56.287 -0.001 0.000 1.549 191 K CB -0.095 32.404 32.500 -0.001 0.000 2.952 191 K HN 1.071 nan 8.250 nan 0.000 0.391 192 D N 0.000 120.397 120.400 -0.005 0.000 0.000 192 D HA 0.000 4.640 4.640 -0.000 0.000 0.000 192 D CA 0.000 53.995 54.000 -0.009 0.000 0.000 192 D CB 0.000 40.794 40.800 -0.010 0.000 0.000 192 D HN 0.000 nan 8.370 nan 0.000 0.000