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 3eab_1_F DATA FIRST_RESID 108 DATA SEQUENCE MGSMEAERVR VFHKQAFEYI SIALRIDEDE KAGQKEQAVE WYKKGIEELE DATA SEQUENCE KGIAVIVTGQ GEQCERARRL QAKMMTNLVM AKDRLQL 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 108 M HA 0.000 nan 4.480 nan 0.000 0.227 108 M C 0.000 176.299 176.300 -0.002 0.000 1.140 108 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 108 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 109 G N 0.517 109.316 108.800 -0.002 0.000 3.519 109 G HA2 0.383 4.343 3.960 -0.000 0.000 0.269 109 G HA3 0.383 4.343 3.960 -0.000 0.000 0.269 109 G C 0.602 175.501 174.900 -0.002 0.000 1.028 109 G CA 0.663 45.764 45.100 0.000 0.000 0.809 109 G HN 0.442 nan 8.290 nan 0.000 0.521 110 S N 0.365 116.061 115.700 -0.006 0.000 2.446 110 S HA 0.026 4.496 4.470 -0.000 0.000 0.225 110 S C 2.185 176.776 174.600 -0.015 0.000 1.016 110 S CA 0.248 58.441 58.200 -0.011 0.000 0.943 110 S CB -0.050 63.143 63.200 -0.013 0.000 0.786 110 S HN 0.309 nan 8.310 nan 0.000 0.508 111 M N 1.701 121.293 119.600 -0.013 0.000 2.108 111 M HA -0.167 4.313 4.480 -0.000 0.000 0.261 111 M C 2.120 178.408 176.300 -0.019 0.000 1.066 111 M CA 1.535 56.824 55.300 -0.018 0.000 1.107 111 M CB -0.316 32.277 32.600 -0.013 0.000 1.356 111 M HN 0.341 nan 8.290 nan 0.000 0.406 112 E N -0.159 120.037 120.200 -0.006 0.000 2.047 112 E HA -0.168 4.181 4.350 -0.000 0.000 0.191 112 E C 2.056 178.659 176.600 0.005 0.000 0.987 112 E CA 1.224 57.628 56.400 0.006 0.000 0.799 112 E CB -0.303 29.408 29.700 0.017 0.000 0.752 112 E HN 0.546 nan 8.360 nan 0.000 0.449 113 A N 1.755 124.575 122.820 -0.000 0.000 1.892 113 A HA -0.302 4.018 4.320 -0.000 0.000 0.218 113 A C 2.142 179.716 177.584 -0.017 0.000 1.188 113 A CA 2.036 54.071 52.037 -0.003 0.000 0.631 113 A CB -0.582 18.412 19.000 -0.010 0.000 0.822 113 A HN 0.227 nan 8.150 nan 0.000 0.447 114 E N -0.044 120.137 120.200 -0.032 0.000 2.118 114 E HA -0.181 4.169 4.350 -0.000 0.000 0.195 114 E C 2.160 178.705 176.600 -0.091 0.000 0.992 114 E CA 1.510 57.879 56.400 -0.052 0.000 0.804 114 E CB -0.218 29.450 29.700 -0.053 0.000 0.741 114 E HN 0.575 nan 8.360 nan 0.000 0.458 115 R N -0.272 120.165 120.500 -0.105 0.000 2.092 115 R HA -0.067 4.273 4.340 -0.000 0.000 0.231 115 R C 2.372 178.541 176.300 -0.219 0.000 1.119 115 R CA 1.304 57.267 56.100 -0.228 0.000 0.970 115 R CB -0.381 29.833 30.300 -0.144 0.000 0.864 115 R HN 0.168 nan 8.270 nan 0.000 0.440 116 V N 1.144 121.062 119.914 0.007 0.000 2.324 116 V HA -0.295 3.825 4.120 -0.000 0.000 0.250 116 V C 2.353 178.518 176.094 0.119 0.000 1.060 116 V CA 1.848 64.229 62.300 0.135 0.000 1.042 116 V CB -0.536 31.348 31.823 0.103 0.000 0.650 116 V HN 0.334 nan 8.190 nan 0.000 0.450 117 R N 0.116 120.636 120.500 0.033 0.000 2.092 117 R HA -0.095 4.245 4.340 -0.000 0.000 0.231 117 R C 2.358 178.700 176.300 0.070 0.000 1.119 117 R CA 1.567 57.702 56.100 0.058 0.000 0.970 117 R CB -0.593 29.706 30.300 -0.002 0.000 0.864 117 R HN 0.628 nan 8.270 nan 0.000 0.440 118 V N -1.490 118.385 119.914 -0.065 0.000 2.515 118 V HA -0.149 3.971 4.120 -0.000 0.000 0.250 118 V C 1.830 177.903 176.094 -0.036 0.000 1.058 118 V CA 1.474 63.710 62.300 -0.107 0.000 1.064 118 V CB -0.670 31.009 31.823 -0.240 0.000 0.675 118 V HN -0.002 nan 8.190 nan 0.000 0.461 119 F N 1.704 121.692 119.950 0.063 0.000 2.128 119 F HA 0.048 4.575 4.527 -0.000 0.000 0.295 119 F C 2.540 178.378 175.800 0.063 0.000 1.100 119 F CA 1.602 59.639 58.000 0.063 0.000 1.260 119 F CB -1.446 37.597 39.000 0.072 0.000 1.009 119 F HN 0.437 nan 8.300 nan 0.000 0.476 120 H N 0.437 119.635 119.070 0.213 0.000 2.319 120 H HA -0.180 4.376 4.556 -0.000 0.000 0.297 120 H C 2.368 177.770 175.328 0.124 0.000 1.097 120 H CA 2.467 58.600 56.048 0.142 0.000 1.285 120 H CB -0.241 29.565 29.762 0.073 0.000 1.368 120 H HN 0.169 nan 8.280 nan 0.000 0.495 121 K N -0.424 119.940 120.400 -0.060 0.000 2.020 121 K HA -0.242 4.078 4.320 -0.000 0.000 0.212 121 K C 2.271 178.783 176.600 -0.147 0.000 1.050 121 K CA 1.893 58.119 56.287 -0.102 0.000 0.929 121 K CB 0.015 32.520 32.500 0.007 0.000 0.714 121 K HN 0.348 nan 8.250 nan 0.000 0.443 122 Q N 0.079 119.814 119.800 -0.108 0.000 2.030 122 Q HA -0.146 4.194 4.340 -0.000 0.000 0.204 122 Q C 2.154 177.973 176.000 -0.303 0.000 0.986 122 Q CA 1.806 57.455 55.803 -0.256 0.000 0.843 122 Q CB -0.748 27.965 28.738 -0.041 0.000 0.904 122 Q HN 0.447 nan 8.270 nan 0.000 0.420 123 A N 0.428 123.215 122.820 -0.055 0.000 1.873 123 A HA -0.226 4.094 4.320 -0.000 0.000 0.218 123 A C 2.036 179.607 177.584 -0.022 0.000 1.193 123 A CA 1.774 53.835 52.037 0.040 0.000 0.629 123 A CB -1.028 18.025 19.000 0.087 0.000 0.826 123 A HN 0.375 nan 8.150 nan 0.000 0.447 124 F N 0.651 120.419 119.950 -0.304 0.000 2.134 124 F HA -0.117 4.410 4.527 -0.000 0.000 0.299 124 F C 2.192 177.879 175.800 -0.188 0.000 1.097 124 F CA 2.085 59.923 58.000 -0.269 0.000 1.264 124 F CB -0.290 38.438 39.000 -0.453 0.000 1.001 124 F HN 0.340 nan 8.300 nan 0.000 0.479 125 E N -0.077 119.983 120.200 -0.233 0.000 2.023 125 E HA -0.256 4.094 4.350 -0.000 0.000 0.196 125 E C 2.180 178.639 176.600 -0.235 0.000 1.003 125 E CA 2.189 58.406 56.400 -0.304 0.000 0.809 125 E CB -0.859 28.636 29.700 -0.342 0.000 0.755 125 E HN 0.472 nan 8.360 nan 0.000 0.449 126 Y N 0.081 120.347 120.300 -0.058 0.000 2.145 126 Y HA -0.108 4.442 4.550 -0.000 0.000 0.286 126 Y C 2.316 178.169 175.900 -0.078 0.000 1.145 126 Y CA 0.718 58.850 58.100 0.053 0.000 1.148 126 Y CB -0.584 37.986 38.460 0.184 0.000 0.981 126 Y HN 0.136 nan 8.280 nan 0.000 0.507 127 I N -1.114 119.486 120.570 0.049 0.000 2.614 127 I HA -0.201 3.969 4.170 -0.000 0.000 0.258 127 I C 2.205 178.174 176.117 -0.245 0.000 1.189 127 I CA 1.056 62.306 61.300 -0.083 0.000 1.462 127 I CB -1.260 36.748 38.000 0.013 0.000 1.092 127 I HN 0.129 nan 8.210 nan 0.000 0.442 128 S N 0.742 116.229 115.700 -0.356 0.000 2.377 128 S HA 0.035 4.505 4.470 -0.000 0.000 0.223 128 S C 2.056 176.442 174.600 -0.356 0.000 1.030 128 S CA 0.752 58.689 58.200 -0.438 0.000 0.970 128 S CB 0.059 62.863 63.200 -0.660 0.000 0.830 128 S HN 0.320 nan 8.310 nan 0.000 0.473 129 I N 1.520 121.860 120.570 -0.383 0.000 2.252 129 I HA -0.166 4.004 4.170 -0.000 0.000 0.245 129 I C 2.602 178.430 176.117 -0.481 0.000 1.102 129 I CA 0.923 61.921 61.300 -0.503 0.000 1.385 129 I CB -0.456 37.031 38.000 -0.855 0.000 1.064 129 I HN 0.241 nan 8.210 nan 0.000 0.414 130 A N 1.344 123.905 122.820 -0.432 0.000 1.841 130 A HA -0.212 4.108 4.320 -0.000 0.000 0.216 130 A C 2.275 179.604 177.584 -0.425 0.000 1.199 130 A CA 1.606 53.340 52.037 -0.504 0.000 0.621 130 A CB -1.140 17.257 19.000 -1.005 0.000 0.835 130 A HN 0.359 nan 8.150 nan 0.000 0.445 131 L N -1.176 119.826 121.223 -0.368 0.000 2.103 131 L HA -0.291 4.049 4.340 -0.000 0.000 0.215 131 L C 2.780 179.587 176.870 -0.105 0.000 1.080 131 L CA 2.006 56.772 54.840 -0.123 0.000 0.764 131 L CB -0.452 41.557 42.059 -0.083 0.000 0.890 131 L HN 0.453 nan 8.230 nan 0.000 0.435 132 R N 0.325 120.722 120.500 -0.172 0.000 2.061 132 R HA -0.120 4.220 4.340 -0.000 0.000 0.230 132 R C 2.211 178.447 176.300 -0.108 0.000 1.140 132 R CA 1.366 57.381 56.100 -0.141 0.000 0.940 132 R CB -0.274 29.912 30.300 -0.189 0.000 0.839 132 R HN 0.080 nan 8.270 nan 0.000 0.429 133 I N 1.730 122.217 120.570 -0.138 0.000 2.118 133 I HA -0.318 3.852 4.170 -0.000 0.000 0.241 133 I C 2.060 178.172 176.117 -0.009 0.000 1.070 133 I CA 1.769 63.026 61.300 -0.071 0.000 1.327 133 I CB -1.434 36.535 38.000 -0.052 0.000 1.034 133 I HN 0.381 nan 8.210 nan 0.000 0.405 134 D N 1.060 121.468 120.400 0.014 0.000 2.127 134 D HA -0.243 4.397 4.640 -0.000 0.000 0.190 134 D C 2.082 178.410 176.300 0.046 0.000 1.000 134 D CA 1.806 55.856 54.000 0.083 0.000 0.839 134 D CB -0.061 40.843 40.800 0.175 0.000 0.955 134 D HN 0.421 nan 8.370 nan 0.000 0.446 135 E N -0.257 119.956 120.200 0.022 0.000 2.160 135 E HA -0.158 4.192 4.350 -0.000 0.000 0.195 135 E C 1.758 178.361 176.600 0.006 0.000 0.991 135 E CA 1.113 57.521 56.400 0.014 0.000 0.810 135 E CB 0.075 29.774 29.700 -0.001 0.000 0.742 135 E HN 0.379 nan 8.360 nan 0.000 0.466 136 D N 0.641 121.039 120.400 -0.004 0.000 2.091 136 D HA -0.056 4.584 4.640 -0.000 0.000 0.199 136 D C 0.543 176.846 176.300 0.006 0.000 0.980 136 D CA 0.749 54.746 54.000 -0.005 0.000 0.831 136 D CB -0.081 40.709 40.800 -0.017 0.000 0.987 136 D HN 0.062 nan 8.370 nan 0.000 0.460 137 E N 1.859 122.067 120.200 0.014 0.000 2.398 137 E HA -0.013 4.337 4.350 -0.000 0.000 0.263 137 E C 1.199 177.811 176.600 0.020 0.000 1.046 137 E CA -0.109 56.303 56.400 0.020 0.000 0.908 137 E CB 1.075 30.794 29.700 0.032 0.000 0.963 137 E HN -0.026 nan 8.360 nan 0.000 0.431 138 K N 1.008 121.418 120.400 0.017 0.000 2.094 138 K HA -0.015 4.305 4.320 -0.000 0.000 0.220 138 K C 0.259 176.870 176.600 0.018 0.000 0.919 138 K CA 0.897 57.193 56.287 0.015 0.000 1.034 138 K CB -0.317 32.191 32.500 0.012 0.000 0.810 138 K HN 0.612 nan 8.250 nan 0.000 0.603 139 A N -2.318 120.512 122.820 0.017 0.000 2.488 139 A HA 0.529 4.849 4.320 -0.000 0.000 0.295 139 A C 0.343 177.936 177.584 0.016 0.000 1.045 139 A CA 0.328 52.376 52.037 0.018 0.000 0.703 139 A CB 1.583 20.591 19.000 0.015 0.000 1.271 139 A HN 0.558 nan 8.150 nan 0.000 0.400 140 G N 1.205 110.016 108.800 0.018 0.000 2.493 140 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.206 140 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.206 140 G C 0.747 175.659 174.900 0.020 0.000 1.109 140 G CA 0.569 45.679 45.100 0.016 0.000 0.689 140 G HN 1.506 nan 8.290 nan 0.000 0.516 141 Q N 1.346 121.160 119.800 0.023 0.000 2.247 141 Q HA 0.353 4.693 4.340 -0.000 0.000 0.205 141 Q C 1.230 177.255 176.000 0.041 0.000 0.896 141 Q CA 0.341 56.161 55.803 0.028 0.000 0.950 141 Q CB 0.103 28.855 28.738 0.024 0.000 1.054 141 Q HN 0.571 nan 8.270 nan 0.000 0.482 142 K N 1.452 121.880 120.400 0.046 0.000 2.505 142 K HA -0.039 4.281 4.320 -0.000 0.000 0.192 142 K C 1.423 178.076 176.600 0.089 0.000 1.025 142 K CA 0.389 56.717 56.287 0.068 0.000 1.086 142 K CB 0.405 32.945 32.500 0.066 0.000 0.840 142 K HN 0.312 nan 8.250 nan 0.000 0.514 143 E N 1.064 121.305 120.200 0.069 0.000 2.285 143 E HA -0.194 4.156 4.350 -0.000 0.000 0.194 143 E C 1.161 177.814 176.600 0.089 0.000 0.997 143 E CA 0.971 57.413 56.400 0.070 0.000 0.845 143 E CB -0.046 29.677 29.700 0.039 0.000 0.782 143 E HN 0.362 nan 8.360 nan 0.000 0.491 144 Q N 0.735 120.593 119.800 0.096 0.000 2.181 144 Q HA -0.079 4.261 4.340 -0.000 0.000 0.205 144 Q C 2.231 178.362 176.000 0.218 0.000 0.980 144 Q CA 1.684 57.564 55.803 0.127 0.000 0.862 144 Q CB -0.329 28.481 28.738 0.120 0.000 0.905 144 Q HN 0.441 nan 8.270 nan 0.000 0.429 145 A N 0.896 123.843 122.820 0.211 0.000 1.930 145 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 145 A C 2.421 180.187 177.584 0.303 0.000 1.175 145 A CA 1.144 53.335 52.037 0.257 0.000 0.627 145 A CB -0.715 18.439 19.000 0.257 0.000 0.815 145 A HN 0.195 nan 8.150 nan 0.000 0.443 146 V N 0.482 120.545 119.914 0.249 0.000 2.277 146 V HA -0.365 3.754 4.120 -0.000 0.000 0.253 146 V C 2.594 178.746 176.094 0.095 0.000 1.067 146 V CA 2.546 64.968 62.300 0.203 0.000 1.047 146 V CB -0.774 31.100 31.823 0.085 0.000 0.649 146 V HN 0.793 nan 8.190 nan 0.000 0.447 147 E N -1.342 118.821 120.200 -0.061 0.000 2.160 147 E HA -0.257 4.093 4.350 -0.000 0.000 0.195 147 E C 2.038 178.396 176.600 -0.403 0.000 0.991 147 E CA 1.860 58.083 56.400 -0.294 0.000 0.810 147 E CB -0.152 29.260 29.700 -0.481 0.000 0.742 147 E HN 0.786 nan 8.360 nan 0.000 0.466 148 W N -0.641 120.607 121.300 -0.086 0.000 2.443 148 W HA -0.056 4.604 4.660 -0.000 0.000 0.296 148 W C 2.026 178.481 176.519 -0.106 0.000 1.202 148 W CA 0.314 57.563 57.345 -0.159 0.000 1.312 148 W CB -0.576 28.765 29.460 -0.198 0.000 1.120 148 W HN 0.123 nan 8.180 nan 0.000 0.536 149 Y N 0.972 121.369 120.300 0.161 0.000 2.207 149 Y HA -0.240 4.310 4.550 -0.000 0.000 0.287 149 Y C 2.329 178.248 175.900 0.031 0.000 1.156 149 Y CA 1.577 59.732 58.100 0.092 0.000 1.182 149 Y CB -0.765 37.732 38.460 0.062 0.000 0.979 149 Y HN -0.096 nan 8.280 nan 0.000 0.521 150 K N 0.181 120.655 120.400 0.125 0.000 2.025 150 K HA -0.177 4.143 4.320 -0.000 0.000 0.207 150 K C 2.052 178.638 176.600 -0.023 0.000 1.049 150 K CA 1.445 57.744 56.287 0.021 0.000 0.933 150 K CB -0.141 32.327 32.500 -0.054 0.000 0.714 150 K HN 0.247 nan 8.250 nan 0.000 0.438 151 K N -0.326 120.003 120.400 -0.118 0.000 2.063 151 K HA -0.124 4.196 4.320 -0.000 0.000 0.208 151 K C 2.161 178.782 176.600 0.036 0.000 1.048 151 K CA 1.400 57.565 56.287 -0.202 0.000 0.928 151 K CB -0.196 31.922 32.500 -0.636 0.000 0.713 151 K HN 0.258 nan 8.250 nan 0.000 0.442 152 G N 1.387 110.275 108.800 0.148 0.000 2.394 152 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.215 152 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.215 152 G C 1.432 176.433 174.900 0.168 0.000 1.165 152 G CA 0.269 45.525 45.100 0.260 0.000 0.784 152 G HN 0.060 nan 8.290 nan 0.000 0.535 153 I N 1.104 121.752 120.570 0.129 0.000 2.264 153 I HA -0.137 4.033 4.170 -0.000 0.000 0.248 153 I C 2.472 178.614 176.117 0.041 0.000 1.111 153 I CA 1.306 62.657 61.300 0.085 0.000 1.382 153 I CB -0.808 37.233 38.000 0.068 0.000 1.060 153 I HN 0.376 nan 8.210 nan 0.000 0.418 154 E N 0.811 121.029 120.200 0.029 0.000 2.051 154 E HA -0.222 4.128 4.350 -0.000 0.000 0.192 154 E C 2.015 178.591 176.600 -0.040 0.000 0.991 154 E CA 1.122 57.514 56.400 -0.012 0.000 0.799 154 E CB 0.205 29.894 29.700 -0.018 0.000 0.748 154 E HN 0.332 nan 8.360 nan 0.000 0.449 155 E N 0.585 120.803 120.200 0.029 0.000 2.110 155 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 155 E C 2.328 178.898 176.600 -0.051 0.000 0.988 155 E CA 0.665 57.066 56.400 0.002 0.000 0.804 155 E CB -0.244 29.558 29.700 0.170 0.000 0.745 155 E HN 0.380 nan 8.360 nan 0.000 0.458 156 L N 0.765 122.004 121.223 0.027 0.000 1.955 156 L HA -0.240 4.100 4.340 -0.000 0.000 0.213 156 L C 2.496 179.348 176.870 -0.030 0.000 1.072 156 L CA 1.620 56.482 54.840 0.037 0.000 0.755 156 L CB -0.614 41.486 42.059 0.068 0.000 0.888 156 L HN 0.100 nan 8.230 nan 0.000 0.432 157 E N 0.085 120.256 120.200 -0.049 0.000 2.086 157 E HA -0.278 4.072 4.350 -0.000 0.000 0.200 157 E C 2.238 178.751 176.600 -0.145 0.000 1.012 157 E CA 1.629 57.988 56.400 -0.069 0.000 0.812 157 E CB -0.028 29.635 29.700 -0.061 0.000 0.743 157 E HN 0.363 nan 8.360 nan 0.000 0.453 158 K N -0.415 119.804 120.400 -0.303 0.000 2.026 158 K HA -0.123 4.197 4.320 -0.000 0.000 0.208 158 K C 2.302 178.605 176.600 -0.496 0.000 1.048 158 K CA 1.164 57.099 56.287 -0.586 0.000 0.929 158 K CB -0.399 31.393 32.500 -1.180 0.000 0.713 158 K HN 0.201 nan 8.250 nan 0.000 0.439 159 G N 1.804 110.410 108.800 -0.322 0.000 2.440 159 G HA2 -0.248 3.711 3.960 -0.000 0.000 0.218 159 G HA3 -0.248 3.711 3.960 -0.000 0.000 0.218 159 G C 1.518 176.486 174.900 0.115 0.000 1.154 159 G CA 0.885 46.089 45.100 0.173 0.000 0.767 159 G HN 0.178 nan 8.290 nan 0.000 0.552 160 I N 1.337 121.930 120.570 0.037 0.000 2.361 160 I HA -0.156 4.014 4.170 -0.000 0.000 0.251 160 I C 3.134 179.270 176.117 0.032 0.000 1.133 160 I CA 0.943 62.265 61.300 0.037 0.000 1.413 160 I CB -0.120 37.891 38.000 0.018 0.000 1.073 160 I HN 0.247 nan 8.210 nan 0.000 0.424 161 A N 0.364 123.192 122.820 0.013 0.000 2.067 161 A HA 0.067 4.387 4.320 -0.000 0.000 0.217 161 A C 1.263 178.877 177.584 0.050 0.000 1.156 161 A CA 0.156 52.202 52.037 0.015 0.000 0.683 161 A CB -0.491 18.501 19.000 -0.014 0.000 0.808 161 A HN 0.141 nan 8.150 nan 0.000 0.455 162 V N 1.566 121.535 119.914 0.092 0.000 2.509 162 V HA -0.052 4.068 4.120 -0.000 0.000 0.297 162 V C -0.005 176.132 176.094 0.072 0.000 1.014 162 V CA 0.345 62.713 62.300 0.113 0.000 1.127 162 V CB -0.250 31.673 31.823 0.167 0.000 0.925 162 V HN 0.354 nan 8.190 nan 0.000 0.480 163 I N 6.246 126.850 120.570 0.057 0.000 2.379 163 I HA 0.172 4.342 4.170 -0.000 0.000 0.290 163 I C 0.134 176.273 176.117 0.037 0.000 1.063 163 I CA 0.620 61.944 61.300 0.040 0.000 1.351 163 I CB 1.223 39.241 38.000 0.031 0.000 1.410 163 I HN 0.306 nan 8.210 nan 0.000 0.505 164 V N 5.731 125.664 119.914 0.032 0.000 2.328 164 V HA 0.429 4.549 4.120 -0.000 0.000 0.278 164 V C 0.183 176.287 176.094 0.017 0.000 1.021 164 V CA -0.500 61.815 62.300 0.025 0.000 0.838 164 V CB 1.351 33.189 31.823 0.026 0.000 0.999 164 V HN 0.766 nan 8.190 nan 0.000 0.447 165 T N 3.379 117.941 114.554 0.014 0.000 2.809 165 T HA 0.830 5.180 4.350 -0.000 0.000 0.284 165 T C -0.243 174.462 174.700 0.007 0.000 0.992 165 T CA 0.228 62.334 62.100 0.011 0.000 0.957 165 T CB 1.012 69.887 68.868 0.012 0.000 0.942 165 T HN 1.223 nan 8.240 nan 0.000 0.439 166 G N 3.037 111.841 108.800 0.006 0.000 2.404 166 G HA2 0.370 4.330 3.960 -0.000 0.000 0.298 166 G HA3 0.370 4.330 3.960 -0.000 0.000 0.298 166 G C -0.481 174.420 174.900 0.002 0.000 1.577 166 G CA -0.419 44.683 45.100 0.003 0.000 0.847 166 G HN 0.594 nan 8.290 nan 0.000 0.598 167 Q N 0.266 120.067 119.800 0.001 0.000 2.392 167 Q HA 0.289 4.629 4.340 -0.000 0.000 0.219 167 Q C 1.563 177.562 176.000 -0.001 0.000 0.895 167 Q CA 1.047 56.850 55.803 0.000 0.000 0.929 167 Q CB 0.044 28.782 28.738 -0.000 0.000 1.077 167 Q HN 1.113 nan 8.270 nan 0.000 0.532 168 G N 0.930 109.729 108.800 -0.002 0.000 2.368 168 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.233 168 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.233 168 G C 0.461 175.358 174.900 -0.005 0.000 1.267 168 G CA 0.351 45.449 45.100 -0.004 0.000 0.873 168 G HN 0.395 nan 8.290 nan 0.000 0.539 169 E N 0.771 120.967 120.200 -0.006 0.000 2.108 169 E HA -0.253 4.097 4.350 -0.000 0.000 0.203 169 E C 2.251 178.845 176.600 -0.010 0.000 1.022 169 E CA 1.841 58.236 56.400 -0.007 0.000 0.823 169 E CB -0.057 29.638 29.700 -0.008 0.000 0.744 169 E HN 0.466 nan 8.360 nan 0.000 0.456 170 Q N -0.718 119.075 119.800 -0.011 0.000 2.364 170 Q HA -0.055 4.285 4.340 -0.000 0.000 0.209 170 Q C 1.993 177.986 176.000 -0.012 0.000 0.977 170 Q CA 0.996 56.790 55.803 -0.014 0.000 0.885 170 Q CB -0.593 28.137 28.738 -0.014 0.000 0.941 170 Q HN 0.427 nan 8.270 nan 0.000 0.464 171 C N -0.432 118.863 119.300 -0.008 0.000 2.541 171 C HA 0.023 4.483 4.460 -0.000 0.000 0.284 171 C C 2.233 177.222 174.990 -0.003 0.000 1.341 171 C CA 0.091 59.107 59.018 -0.004 0.000 1.732 171 C CB -0.295 27.445 27.740 -0.001 0.000 2.126 171 C HN 0.567 nan 8.230 nan 0.000 0.505 172 E N 0.738 120.936 120.200 -0.003 0.000 2.153 172 E HA -0.194 4.156 4.350 -0.000 0.000 0.194 172 E C 2.228 178.824 176.600 -0.005 0.000 0.988 172 E CA 0.953 57.352 56.400 -0.003 0.000 0.811 172 E CB -0.172 29.526 29.700 -0.003 0.000 0.746 172 E HN 0.572 nan 8.360 nan 0.000 0.466 173 R N 0.493 120.986 120.500 -0.010 0.000 2.092 173 R HA -0.043 4.297 4.340 -0.000 0.000 0.231 173 R C 2.387 178.676 176.300 -0.018 0.000 1.119 173 R CA 1.061 57.151 56.100 -0.017 0.000 0.970 173 R CB -0.250 30.036 30.300 -0.023 0.000 0.864 173 R HN 0.118 nan 8.270 nan 0.000 0.440 174 A N 1.102 123.914 122.820 -0.013 0.000 1.969 174 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 174 A C 2.019 179.605 177.584 0.003 0.000 1.169 174 A CA 1.066 53.097 52.037 -0.009 0.000 0.635 174 A CB -0.233 18.765 19.000 -0.003 0.000 0.810 174 A HN 0.203 nan 8.150 nan 0.000 0.445 175 R N -1.359 119.144 120.500 0.005 0.000 2.119 175 R HA 0.051 4.391 4.340 -0.000 0.000 0.222 175 R C 2.341 178.647 176.300 0.010 0.000 1.088 175 R CA 0.983 57.090 56.100 0.012 0.000 0.984 175 R CB -0.162 30.145 30.300 0.011 0.000 0.884 175 R HN 0.426 nan 8.270 nan 0.000 0.447 176 R N 0.632 121.134 120.500 0.002 0.000 2.115 176 R HA -0.102 4.238 4.340 -0.000 0.000 0.230 176 R C 2.101 178.401 176.300 -0.000 0.000 1.111 176 R CA 0.840 56.940 56.100 0.001 0.000 0.976 176 R CB -0.188 30.108 30.300 -0.006 0.000 0.870 176 R HN 0.080 nan 8.270 nan 0.000 0.445 177 L N 0.863 122.081 121.223 -0.008 0.000 2.056 177 L HA -0.164 4.176 4.340 -0.000 0.000 0.207 177 L C 1.799 178.681 176.870 0.020 0.000 1.078 177 L CA 1.785 56.617 54.840 -0.013 0.000 0.749 177 L CB -0.334 41.702 42.059 -0.039 0.000 0.901 177 L HN 0.193 nan 8.230 nan 0.000 0.433 178 Q N -0.679 119.139 119.800 0.029 0.000 2.119 178 Q HA -0.146 4.194 4.340 -0.000 0.000 0.201 178 Q C 2.241 178.266 176.000 0.041 0.000 0.972 178 Q CA 1.454 57.285 55.803 0.046 0.000 0.847 178 Q CB -0.318 28.446 28.738 0.044 0.000 0.903 178 Q HN 0.701 nan 8.270 nan 0.000 0.433 179 A N 1.370 124.208 122.820 0.030 0.000 1.972 179 A HA -0.203 4.117 4.320 -0.000 0.000 0.219 179 A C 1.902 179.506 177.584 0.034 0.000 1.169 179 A CA 1.357 53.410 52.037 0.027 0.000 0.635 179 A CB -0.212 18.800 19.000 0.019 0.000 0.810 179 A HN 0.162 nan 8.150 nan 0.000 0.446 180 K N -1.064 119.358 120.400 0.036 0.000 2.062 180 K HA 0.010 4.330 4.320 -0.000 0.000 0.205 180 K C 2.082 178.723 176.600 0.068 0.000 1.051 180 K CA 1.423 57.737 56.287 0.045 0.000 0.941 180 K CB -0.257 32.264 32.500 0.035 0.000 0.719 180 K HN 0.494 nan 8.250 nan 0.000 0.440 181 M N 0.219 119.867 119.600 0.080 0.000 2.108 181 M HA -0.205 4.275 4.480 -0.000 0.000 0.261 181 M C 2.392 178.738 176.300 0.077 0.000 1.066 181 M CA 1.482 56.843 55.300 0.102 0.000 1.107 181 M CB -0.281 32.385 32.600 0.111 0.000 1.356 181 M HN 0.135 nan 8.290 nan 0.000 0.406 182 M N 0.114 119.748 119.600 0.057 0.000 2.149 182 M HA -0.164 4.316 4.480 -0.000 0.000 0.261 182 M C 1.859 178.185 176.300 0.044 0.000 1.064 182 M CA 1.883 57.209 55.300 0.044 0.000 1.102 182 M CB -0.459 32.161 32.600 0.033 0.000 1.369 182 M HN 0.106 nan 8.290 nan 0.000 0.408 183 T N 0.236 114.819 114.554 0.048 0.000 2.857 183 T HA -0.040 4.310 4.350 -0.000 0.000 0.266 183 T C 1.433 176.166 174.700 0.055 0.000 1.048 183 T CA 1.829 63.956 62.100 0.045 0.000 1.139 183 T CB -0.465 68.429 68.868 0.044 0.000 0.874 183 T HN 0.581 nan 8.240 nan 0.000 0.455 184 N N 0.652 119.396 118.700 0.074 0.000 2.376 184 N HA 0.078 4.818 4.740 -0.000 0.000 0.177 184 N C 1.597 177.158 175.510 0.084 0.000 1.024 184 N CA 0.056 53.159 53.050 0.089 0.000 0.893 184 N CB -0.102 38.458 38.487 0.121 0.000 0.980 184 N HN 0.099 nan 8.380 nan 0.000 0.439 185 L N 1.038 122.305 121.223 0.073 0.000 2.012 185 L HA -0.106 4.234 4.340 -0.000 0.000 0.210 185 L C 1.821 178.715 176.870 0.040 0.000 1.073 185 L CA 1.572 56.447 54.840 0.059 0.000 0.748 185 L CB -0.673 41.413 42.059 0.045 0.000 0.891 185 L HN -0.031 nan 8.230 nan 0.000 0.431 186 V N -0.450 119.483 119.914 0.032 0.000 2.295 186 V HA -0.338 3.782 4.120 -0.000 0.000 0.246 186 V C 2.633 178.734 176.094 0.011 0.000 1.049 186 V CA 2.314 64.624 62.300 0.017 0.000 1.024 186 V CB -0.459 31.374 31.823 0.017 0.000 0.648 186 V HN 0.466 nan 8.190 nan 0.000 0.447 187 M N -0.506 119.108 119.600 0.024 0.000 2.117 187 M HA -0.154 4.326 4.480 -0.000 0.000 0.262 187 M C 2.294 178.593 176.300 -0.001 0.000 1.065 187 M CA 2.112 57.422 55.300 0.017 0.000 1.114 187 M CB -0.475 32.149 32.600 0.040 0.000 1.361 187 M HN 0.410 nan 8.290 nan 0.000 0.408 188 A N 0.189 123.027 122.820 0.029 0.000 1.873 188 A HA -0.165 4.155 4.320 -0.000 0.000 0.215 188 A C 2.091 179.627 177.584 -0.080 0.000 1.186 188 A CA 1.590 53.640 52.037 0.021 0.000 0.616 188 A CB -0.510 18.576 19.000 0.144 0.000 0.823 188 A HN 0.387 nan 8.150 nan 0.000 0.442 189 K N -0.483 119.897 120.400 -0.033 0.000 2.063 189 K HA -0.183 4.137 4.320 -0.000 0.000 0.208 189 K C 1.764 178.314 176.600 -0.083 0.000 1.048 189 K CA 1.415 57.672 56.287 -0.049 0.000 0.928 189 K CB -0.277 32.210 32.500 -0.021 0.000 0.713 189 K HN 0.497 nan 8.250 nan 0.000 0.442 190 D N 0.559 120.917 120.400 -0.069 0.000 2.116 190 D HA -0.187 4.453 4.640 -0.000 0.000 0.193 190 D C 2.058 178.290 176.300 -0.114 0.000 0.998 190 D CA 1.230 55.188 54.000 -0.070 0.000 0.836 190 D CB 0.170 40.942 40.800 -0.046 0.000 0.951 190 D HN 0.000 nan 8.370 nan 0.000 0.449 191 R N 0.970 121.362 120.500 -0.179 0.000 2.075 191 R HA 0.014 4.354 4.340 -0.000 0.000 0.232 191 R C 2.492 178.588 176.300 -0.339 0.000 1.126 191 R CA 0.571 56.510 56.100 -0.268 0.000 0.963 191 R CB -1.057 29.005 30.300 -0.396 0.000 0.858 191 R HN 0.196 nan 8.270 nan 0.000 0.435 192 L N 0.825 121.816 121.223 -0.387 0.000 2.283 192 L HA -0.205 4.135 4.340 -0.000 0.000 0.217 192 L C 0.321 177.109 176.870 -0.136 0.000 1.104 192 L CA 1.060 55.745 54.840 -0.258 0.000 0.772 192 L CB -0.292 41.674 42.059 -0.156 0.000 0.899 192 L HN 0.305 nan 8.230 nan 0.000 0.439 193 Q N 0.961 120.691 119.800 -0.116 0.000 2.434 193 Q HA 0.112 4.452 4.340 -0.000 0.000 0.163 193 Q C -0.262 175.698 176.000 -0.068 0.000 0.954 193 Q CA 0.740 56.498 55.803 -0.074 0.000 0.985 193 Q CB -0.791 27.911 28.738 -0.060 0.000 1.631 193 Q HN 0.438 nan 8.270 nan 0.000 0.390 194 L N 0.000 121.185 121.223 -0.063 0.000 2.949 194 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 194 L CA 0.000 54.819 54.840 -0.035 0.000 0.813 194 L CB 0.000 42.044 42.059 -0.025 0.000 0.961 194 L HN 0.000 nan 8.230 nan 0.000 0.502