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 3bbo_1_R DATA FIRST_RESID 121 DATA SEQUENCE DIMGILNKKA VHAAEELRPV PGIRTGDIVQ IRLEVPENKR RLSVYKGIVI DATA SEQUENCE SRQNAGIHTT IRIRRIIAGV GVEIVFPLYS PNIKEIKVVS HRKVRKARLY DATA SEQUENCE YLRDKLPRLS TFK 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 121 D HA 0.000 nan 4.640 nan 0.000 0.175 121 D C 0.000 176.300 176.300 0.000 0.000 2.045 121 D CA 0.000 54.000 54.000 0.000 0.000 0.868 121 D CB 0.000 40.800 40.800 0.000 0.000 0.688 122 I N 3.442 124.012 120.570 0.001 0.000 2.496 122 I HA 0.249 4.419 4.170 0.000 0.000 0.285 122 I C 0.019 176.137 176.117 0.001 0.000 1.080 122 I CA -0.249 61.052 61.300 0.001 0.000 1.404 122 I CB 0.819 38.820 38.000 0.001 0.000 1.403 122 I HN 0.500 nan 8.210 nan 0.000 0.539 123 M N 7.925 127.525 119.600 0.001 0.000 2.522 123 M HA 0.183 4.663 4.480 0.000 0.000 0.333 123 M C 0.699 177.000 176.300 0.002 0.000 1.632 123 M CA 0.087 55.388 55.300 0.001 0.000 1.293 123 M CB -0.811 31.790 32.600 0.001 0.000 1.857 123 M HN 0.748 nan 8.290 nan 0.000 0.456 124 G N 3.818 112.619 108.800 0.002 0.000 5.413 124 G HA2 0.255 4.215 3.960 0.000 0.000 0.206 124 G HA3 0.255 4.215 3.960 0.000 0.000 0.206 124 G C 0.262 175.164 174.900 0.003 0.000 0.794 124 G CA -0.408 44.694 45.100 0.003 0.000 0.751 124 G HN 0.800 nan 8.290 nan 0.000 0.334 125 I N -0.407 120.164 120.570 0.003 0.000 4.013 125 I HA -0.265 3.905 4.170 0.000 0.000 0.126 125 I C 0.946 177.066 176.117 0.004 0.000 1.122 125 I CA 1.426 62.727 61.300 0.003 0.000 2.729 125 I CB -1.682 36.319 38.000 0.003 0.000 1.642 125 I HN 0.389 nan 8.210 nan 0.000 0.341 126 L N -2.277 118.948 121.223 0.004 0.000 2.966 126 L HA 0.372 4.712 4.340 0.000 0.000 0.262 126 L C 1.670 178.544 176.870 0.008 0.000 1.165 126 L CA 1.105 55.949 54.840 0.007 0.000 0.978 126 L CB -1.183 40.880 42.059 0.007 0.000 1.337 126 L HN 0.546 nan 8.230 nan 0.000 0.563 127 N N 3.190 121.893 118.700 0.005 0.000 2.106 127 N HA -0.226 4.514 4.740 0.000 0.000 0.188 127 N C 1.629 177.142 175.510 0.006 0.000 1.029 127 N CA 2.251 55.304 53.050 0.005 0.000 0.848 127 N CB 0.113 38.602 38.487 0.002 0.000 1.007 127 N HN 0.682 nan 8.380 nan 0.000 0.423 128 K N 0.902 121.303 120.400 0.001 0.000 2.360 128 K HA -0.135 4.185 4.320 0.000 0.000 0.201 128 K C 1.331 177.929 176.600 -0.004 0.000 1.046 128 K CA 1.409 57.693 56.287 -0.006 0.000 0.940 128 K CB -0.150 32.341 32.500 -0.015 0.000 0.748 128 K HN 0.320 nan 8.250 nan 0.000 0.465 129 K N -0.812 119.595 120.400 0.011 0.000 2.413 129 K HA 0.360 4.680 4.320 0.000 0.000 0.204 129 K C 1.574 178.209 176.600 0.058 0.000 1.041 129 K CA 0.233 56.543 56.287 0.039 0.000 1.082 129 K CB 0.883 33.402 32.500 0.032 0.000 0.871 129 K HN 0.074 nan 8.250 nan 0.000 0.535 130 A N 1.400 124.241 122.820 0.034 0.000 1.898 130 A HA 0.017 4.337 4.320 0.000 0.000 0.214 130 A C 2.153 179.754 177.584 0.029 0.000 1.183 130 A CA 0.924 52.975 52.037 0.023 0.000 0.622 130 A CB -0.546 18.461 19.000 0.012 0.000 0.824 130 A HN 0.086 nan 8.150 nan 0.000 0.444 131 V N -0.095 119.843 119.914 0.039 0.000 2.568 131 V HA -0.272 3.848 4.120 0.000 0.000 0.253 131 V C 2.424 178.565 176.094 0.079 0.000 1.072 131 V CA 2.515 64.842 62.300 0.044 0.000 1.084 131 V CB -1.009 30.837 31.823 0.039 0.000 0.676 131 V HN 0.844 nan 8.190 nan 0.000 0.469 132 H N 0.298 119.362 119.070 -0.010 0.000 2.431 132 H HA 0.203 4.759 4.556 0.000 0.000 0.295 132 H C 2.103 177.432 175.328 0.001 0.000 1.038 132 H CA 1.185 57.230 56.048 -0.004 0.000 1.360 132 H CB -0.053 29.699 29.762 -0.017 0.000 1.433 132 H HN 0.305 nan 8.280 nan 0.000 0.536 133 A N 0.296 123.074 122.820 -0.070 0.000 2.014 133 A HA 0.144 4.464 4.320 0.000 0.000 0.218 133 A C 2.316 179.842 177.584 -0.097 0.000 1.163 133 A CA 1.195 53.162 52.037 -0.116 0.000 0.652 133 A CB -0.777 18.203 19.000 -0.033 0.000 0.808 133 A HN 0.532 nan 8.150 nan 0.000 0.449 134 A N -0.897 121.888 122.820 -0.059 0.000 2.132 134 A HA 0.186 4.506 4.320 0.000 0.000 0.213 134 A C 1.792 179.348 177.584 -0.046 0.000 1.154 134 A CA 1.447 53.460 52.037 -0.040 0.000 0.753 134 A CB -0.088 18.902 19.000 -0.017 0.000 0.826 134 A HN 0.424 nan 8.150 nan 0.000 0.469 135 E N 0.967 121.128 120.200 -0.064 0.000 2.364 135 E HA -0.056 4.295 4.350 0.000 0.000 0.196 135 E C 1.560 178.111 176.600 -0.083 0.000 0.990 135 E CA 0.957 57.330 56.400 -0.044 0.000 0.886 135 E CB -0.193 29.511 29.700 0.007 0.000 0.866 135 E HN 0.754 nan 8.360 nan 0.000 0.493 136 E N 0.611 120.699 120.200 -0.186 0.000 2.485 136 E HA -0.043 4.307 4.350 0.000 0.000 0.194 136 E C 0.937 177.477 176.600 -0.099 0.000 1.098 136 E CA 0.037 56.322 56.400 -0.191 0.000 0.878 136 E CB -0.256 29.229 29.700 -0.358 0.000 0.939 136 E HN 0.302 nan 8.360 nan 0.000 0.503 137 L N 0.849 122.030 121.223 -0.071 0.000 2.711 137 L HA 0.064 4.404 4.340 0.000 0.000 0.242 137 L C 1.275 178.128 176.870 -0.028 0.000 1.153 137 L CA 0.079 54.892 54.840 -0.044 0.000 0.898 137 L CB -0.244 41.794 42.059 -0.034 0.000 1.044 137 L HN 0.063 nan 8.230 nan 0.000 0.437 138 R N 1.779 122.264 120.500 -0.025 0.000 2.423 138 R HA 0.321 4.661 4.340 0.000 0.000 0.293 138 R C -2.399 173.897 176.300 -0.006 0.000 1.196 138 R CA -1.931 54.163 56.100 -0.010 0.000 1.262 138 R CB 0.358 30.658 30.300 -0.000 0.000 1.116 138 R HN -0.066 nan 8.270 nan 0.000 0.566 139 P HA -0.037 nan 4.420 nan 0.000 0.264 139 P C -0.569 176.734 177.300 0.006 0.000 1.183 139 P CA -0.084 63.015 63.100 -0.001 0.000 0.763 139 P CB 0.626 32.325 31.700 -0.002 0.000 0.807 140 V N 6.448 126.369 119.914 0.011 0.000 2.498 140 V HA 0.105 4.225 4.120 0.000 0.000 0.279 140 V C -0.548 175.555 176.094 0.014 0.000 1.048 140 V CA -0.826 61.483 62.300 0.015 0.000 0.967 140 V CB 0.685 32.520 31.823 0.020 0.000 0.988 140 V HN 0.720 nan 8.190 nan 0.000 0.473 141 P HA -0.047 nan 4.420 nan 0.000 0.208 141 P C 0.795 178.105 177.300 0.016 0.000 1.195 141 P CA 0.810 63.919 63.100 0.015 0.000 0.927 141 P CB 0.007 31.718 31.700 0.018 0.000 0.778 142 G N 0.165 108.976 108.800 0.018 0.000 2.354 142 G HA2 0.200 4.160 3.960 0.000 0.000 0.266 142 G HA3 0.200 4.160 3.960 0.000 0.000 0.266 142 G C 1.150 176.060 174.900 0.017 0.000 1.242 142 G CA -0.420 44.691 45.100 0.018 0.000 0.923 142 G HN 0.157 nan 8.290 nan 0.000 0.476 143 I N 1.454 122.033 120.570 0.015 0.000 2.315 143 I HA -0.268 3.902 4.170 0.000 0.000 0.251 143 I C 2.472 178.599 176.117 0.016 0.000 1.125 143 I CA 1.776 63.085 61.300 0.015 0.000 1.392 143 I CB -0.049 37.959 38.000 0.013 0.000 1.065 143 I HN 0.726 nan 8.210 nan 0.000 0.424 144 R N -2.096 118.413 120.500 0.016 0.000 2.570 144 R HA 0.031 4.371 4.340 0.000 0.000 0.203 144 R C 0.954 177.263 176.300 0.016 0.000 0.968 144 R CA 0.468 56.578 56.100 0.017 0.000 1.514 144 R CB -1.058 29.252 30.300 0.017 0.000 1.719 144 R HN -0.106 nan 8.270 nan 0.000 0.503 145 T N 0.660 115.223 114.554 0.016 0.000 3.453 145 T HA -0.182 4.169 4.350 0.000 0.000 0.390 145 T C 0.442 175.148 174.700 0.010 0.000 0.768 145 T CA 1.091 63.200 62.100 0.015 0.000 1.922 145 T CB -1.570 67.308 68.868 0.017 0.000 1.745 145 T HN 0.704 nan 8.240 nan 0.000 0.649 146 G N 2.337 111.145 108.800 0.013 0.000 2.865 146 G HA2 0.483 4.443 3.960 0.000 0.000 0.292 146 G HA3 0.483 4.443 3.960 0.000 0.000 0.292 146 G C 0.327 175.230 174.900 0.006 0.000 0.800 146 G CA 0.084 45.191 45.100 0.013 0.000 1.838 146 G HN 0.859 nan 8.290 nan 0.000 0.535 147 D N 0.901 121.297 120.400 -0.007 0.000 4.512 147 D HA 0.035 4.675 4.640 0.000 0.000 0.329 147 D C 0.978 177.254 176.300 -0.040 0.000 1.683 147 D CA -0.596 53.394 54.000 -0.017 0.000 0.980 147 D CB -0.054 40.741 40.800 -0.009 0.000 1.476 147 D HN 0.037 nan 8.370 nan 0.000 0.668 148 I N 1.392 121.928 120.570 -0.057 0.000 2.585 148 I HA 0.006 4.176 4.170 0.000 0.000 0.254 148 I C 0.716 176.749 176.117 -0.139 0.000 1.129 148 I CA 0.758 61.998 61.300 -0.101 0.000 1.455 148 I CB -0.083 37.846 38.000 -0.119 0.000 1.111 148 I HN 0.417 nan 8.210 nan 0.000 0.433 149 V N 2.694 122.537 119.914 -0.118 0.000 3.285 149 V HA -0.271 3.849 4.120 0.000 0.000 0.275 149 V C 0.007 176.028 176.094 -0.122 0.000 1.447 149 V CA 0.664 62.911 62.300 -0.088 0.000 1.450 149 V CB -1.544 30.282 31.823 0.005 0.000 0.790 149 V HN 0.570 nan 8.190 nan 0.000 0.386 150 Q N 3.991 123.676 119.800 -0.192 0.000 2.730 150 Q HA 0.569 4.909 4.340 0.000 0.000 0.244 150 Q C -0.164 175.891 176.000 0.091 0.000 1.176 150 Q CA -0.649 55.108 55.803 -0.077 0.000 1.024 150 Q CB 1.411 30.057 28.738 -0.153 0.000 1.215 150 Q HN 0.896 nan 8.270 nan 0.000 0.542 151 I N 0.090 120.694 120.570 0.058 0.000 2.581 151 I HA 0.071 4.241 4.170 0.000 0.000 0.288 151 I C 0.884 177.033 176.117 0.053 0.000 1.047 151 I CA 0.113 61.456 61.300 0.071 0.000 1.374 151 I CB 0.849 38.882 38.000 0.056 0.000 1.423 151 I HN 0.356 nan 8.210 nan 0.000 0.549 152 R N 5.146 125.684 120.500 0.064 0.000 2.140 152 R HA 0.173 4.513 4.340 0.000 0.000 0.213 152 R C 0.367 176.715 176.300 0.080 0.000 1.059 152 R CA 0.145 56.282 56.100 0.060 0.000 1.000 152 R CB -0.197 30.137 30.300 0.056 0.000 0.910 152 R HN 0.544 nan 8.270 nan 0.000 0.455 153 L N -0.270 121.008 121.223 0.093 0.000 7.140 153 L HA -0.330 4.010 4.340 0.000 0.000 0.053 153 L C 0.230 177.193 176.870 0.155 0.000 1.700 153 L CA 1.780 56.682 54.840 0.103 0.000 1.567 153 L CB -1.443 40.666 42.059 0.084 0.000 2.821 153 L HN 0.384 nan 8.230 nan 0.000 1.118 154 E N -1.361 118.925 120.200 0.144 0.000 2.372 154 E HA 0.607 4.957 4.350 0.000 0.000 0.279 154 E C -1.666 175.021 176.600 0.145 0.000 0.946 154 E CA -0.446 56.065 56.400 0.185 0.000 0.769 154 E CB 2.505 32.291 29.700 0.143 0.000 1.230 154 E HN 0.401 nan 8.360 nan 0.000 0.442 155 V N 4.372 124.376 119.914 0.150 0.000 2.482 155 V HA 0.470 4.590 4.120 0.000 0.000 0.295 155 V C -2.648 173.507 176.094 0.101 0.000 1.026 155 V CA -2.155 60.218 62.300 0.120 0.000 0.856 155 V CB 1.897 33.792 31.823 0.119 0.000 1.001 155 V HN 0.580 nan 8.190 nan 0.000 0.424 156 P HA 0.186 nan 4.420 nan 0.000 0.257 156 P C -0.849 176.479 177.300 0.046 0.000 1.227 156 P CA 0.379 63.514 63.100 0.057 0.000 0.981 156 P CB 0.036 31.761 31.700 0.041 0.000 1.044 157 E N 2.957 123.188 120.200 0.052 0.000 2.173 157 E HA 0.177 4.527 4.350 0.000 0.000 0.249 157 E C 0.192 176.811 176.600 0.031 0.000 0.923 157 E CA -0.381 56.042 56.400 0.038 0.000 0.754 157 E CB 0.713 30.438 29.700 0.042 0.000 1.177 157 E HN 0.334 nan 8.360 nan 0.000 0.430 158 N N 1.981 120.694 118.700 0.021 0.000 2.379 158 N HA 0.037 4.777 4.740 0.000 0.000 0.284 158 N C -0.278 175.240 175.510 0.013 0.000 1.330 158 N CA -0.158 52.902 53.050 0.017 0.000 0.933 158 N CB 0.335 38.828 38.487 0.010 0.000 1.078 158 N HN 0.189 nan 8.380 nan 0.000 0.490 159 K N 0.812 121.218 120.400 0.009 0.000 6.357 159 K HA -0.212 4.108 4.320 0.000 0.000 0.664 159 K C 0.101 176.706 176.600 0.009 0.000 1.803 159 K CA 0.948 57.239 56.287 0.007 0.000 1.595 159 K CB -0.744 31.759 32.500 0.005 0.000 1.816 159 K HN 0.675 nan 8.250 nan 0.000 0.323 160 R N 0.922 121.427 120.500 0.008 0.000 3.977 160 R HA -0.256 4.084 4.340 0.000 0.000 0.428 160 R C -0.217 176.090 176.300 0.012 0.000 1.079 160 R CA 1.668 57.774 56.100 0.009 0.000 1.269 160 R CB -0.959 29.346 30.300 0.007 0.000 1.856 160 R HN 0.817 nan 8.270 nan 0.000 0.551 161 R N 1.140 121.649 120.500 0.015 0.000 2.478 161 R HA -0.154 4.186 4.340 0.000 0.000 0.277 161 R C 0.449 176.763 176.300 0.023 0.000 0.913 161 R CA 1.005 57.118 56.100 0.021 0.000 1.125 161 R CB 0.044 30.357 30.300 0.023 0.000 0.863 161 R HN 0.217 nan 8.270 nan 0.000 0.426 162 L N 3.394 124.634 121.223 0.028 0.000 3.110 162 L HA 0.267 4.607 4.340 0.000 0.000 0.266 162 L C 0.691 177.586 176.870 0.041 0.000 1.257 162 L CA 0.790 55.648 54.840 0.029 0.000 1.038 162 L CB -0.211 41.862 42.059 0.024 0.000 1.395 162 L HN 0.888 nan 8.230 nan 0.000 0.566 163 S N -0.759 114.970 115.700 0.047 0.000 3.635 163 S HA -0.174 4.296 4.470 0.000 0.000 0.328 163 S C 0.075 174.738 174.600 0.106 0.000 1.135 163 S CA 0.827 59.064 58.200 0.061 0.000 0.942 163 S CB -0.933 62.294 63.200 0.045 0.000 0.930 163 S HN 0.269 nan 8.310 nan 0.000 0.512 164 V N 2.465 122.447 119.914 0.114 0.000 2.769 164 V HA 0.891 5.011 4.120 0.000 0.000 0.312 164 V C -0.476 175.748 176.094 0.217 0.000 1.058 164 V CA -0.392 62.004 62.300 0.159 0.000 0.952 164 V CB 1.728 33.584 31.823 0.056 0.000 1.019 164 V HN 0.614 nan 8.190 nan 0.000 0.445 165 Y N 3.434 123.744 120.300 0.016 0.000 2.485 165 Y HA 0.908 5.458 4.550 0.000 0.000 0.345 165 Y C -0.599 175.315 175.900 0.023 0.000 0.998 165 Y CA -1.792 56.321 58.100 0.021 0.000 1.059 165 Y CB 1.401 39.875 38.460 0.022 0.000 1.234 165 Y HN 0.604 nan 8.280 nan 0.000 0.461 166 K N 0.889 121.300 120.400 0.018 0.000 2.395 166 K HA 0.900 5.220 4.320 0.000 0.000 0.245 166 K C -0.798 175.822 176.600 0.033 0.000 1.017 166 K CA -0.453 55.801 56.287 -0.054 0.000 0.852 166 K CB 2.169 34.661 32.500 -0.015 0.000 1.311 166 K HN 1.186 nan 8.250 nan 0.000 0.452 167 G N 1.001 109.807 108.800 0.011 0.000 2.695 167 G HA2 0.694 4.655 3.960 0.000 0.000 0.290 167 G HA3 0.694 4.655 3.960 0.000 0.000 0.290 167 G C -1.344 173.574 174.900 0.031 0.000 1.410 167 G CA -0.852 44.276 45.100 0.048 0.000 0.844 167 G HN 0.727 nan 8.290 nan 0.000 0.478 168 I N -1.422 119.167 120.570 0.032 0.000 2.769 168 I HA 0.723 4.894 4.170 0.000 0.000 0.298 168 I C 0.241 176.352 176.117 -0.009 0.000 1.128 168 I CA -1.444 59.860 61.300 0.005 0.000 1.031 168 I CB 2.001 39.996 38.000 -0.008 0.000 1.235 168 I HN 0.564 nan 8.210 nan 0.000 0.423 169 V N 3.447 123.349 119.914 -0.020 0.000 2.999 169 V HA 0.360 4.480 4.120 0.000 0.000 0.307 169 V C 0.146 176.202 176.094 -0.064 0.000 1.084 169 V CA 0.144 62.426 62.300 -0.030 0.000 1.155 169 V CB 0.413 32.213 31.823 -0.038 0.000 0.975 169 V HN 0.645 nan 8.190 nan 0.000 0.490 170 I N 1.858 122.388 120.570 -0.066 0.000 3.617 170 I HA 0.783 4.953 4.170 0.000 0.000 0.283 170 I C 0.542 176.602 176.117 -0.095 0.000 1.160 170 I CA -0.689 60.562 61.300 -0.082 0.000 1.084 170 I CB 1.211 39.176 38.000 -0.057 0.000 1.365 170 I HN 0.929 nan 8.210 nan 0.000 0.494 171 S N -0.575 115.073 115.700 -0.088 0.000 3.497 171 S HA 0.476 4.947 4.470 0.000 0.000 0.319 171 S C 0.485 175.043 174.600 -0.070 0.000 1.195 171 S CA -0.676 57.471 58.200 -0.089 0.000 1.118 171 S CB 1.446 64.589 63.200 -0.095 0.000 1.495 171 S HN 0.376 nan 8.310 nan 0.000 0.655 172 R N 1.640 122.098 120.500 -0.070 0.000 0.606 172 R HA 0.096 4.436 4.340 0.000 0.000 0.045 172 R C 0.006 176.276 176.300 -0.050 0.000 0.455 172 R CA 0.623 56.690 56.100 -0.055 0.000 2.173 172 R CB -0.914 29.347 30.300 -0.064 0.000 0.492 172 R HN 0.848 nan 8.270 nan 0.000 0.806 173 Q N 1.193 120.959 119.800 -0.056 0.000 2.372 173 Q HA -0.220 4.120 4.340 0.000 0.000 0.333 173 Q C -1.388 174.602 176.000 -0.017 0.000 1.285 173 Q CA 0.768 56.544 55.803 -0.046 0.000 0.983 173 Q CB -2.549 26.149 28.738 -0.067 0.000 1.229 173 Q HN 0.363 nan 8.270 nan 0.000 0.442 174 N N 0.631 119.333 118.700 0.004 0.000 2.497 174 N HA 0.543 5.283 4.740 0.000 0.000 0.268 174 N C -0.023 175.501 175.510 0.023 0.000 1.171 174 N CA 0.705 53.759 53.050 0.007 0.000 0.948 174 N CB 1.257 39.752 38.487 0.013 0.000 1.069 174 N HN 0.644 nan 8.380 nan 0.000 0.460 175 A N 0.876 123.698 122.820 0.002 0.000 2.414 175 A HA 0.994 5.315 4.320 0.000 0.000 0.278 175 A C 0.027 177.605 177.584 -0.010 0.000 1.228 175 A CA -0.160 51.880 52.037 0.006 0.000 0.857 175 A CB 1.278 20.274 19.000 -0.007 0.000 1.389 175 A HN 0.698 nan 8.150 nan 0.000 0.452 176 G N -1.758 107.035 108.800 -0.010 0.000 2.356 176 G HA2 0.587 4.547 3.960 0.000 0.000 0.294 176 G HA3 0.587 4.547 3.960 0.000 0.000 0.294 176 G C -2.043 172.857 174.900 0.001 0.000 1.423 176 G CA 0.167 45.263 45.100 -0.007 0.000 0.806 176 G HN 1.593 nan 8.290 nan 0.000 0.527 177 I N -1.481 119.106 120.570 0.028 0.000 3.004 177 I HA 0.441 4.611 4.170 0.000 0.000 0.305 177 I C 1.341 177.535 176.117 0.129 0.000 1.312 177 I CA -0.993 60.331 61.300 0.040 0.000 0.992 177 I CB 1.921 39.961 38.000 0.067 0.000 1.282 177 I HN 0.871 nan 8.210 nan 0.000 0.449 178 H N 1.459 120.514 119.070 -0.026 0.000 2.543 178 H HA -0.006 4.550 4.556 0.000 0.000 0.286 178 H C 0.431 175.637 175.328 -0.203 0.000 1.037 178 H CA 1.001 57.019 56.048 -0.049 0.000 1.250 178 H CB -0.335 29.403 29.762 -0.039 0.000 1.373 178 H HN 0.683 nan 8.280 nan 0.000 0.580 179 T N -0.751 113.807 114.554 0.007 0.000 1.938 179 T HA 0.059 4.409 4.350 0.000 0.000 0.190 179 T C 0.992 175.622 174.700 -0.116 0.000 0.738 179 T CA -0.009 61.856 62.100 -0.393 0.000 1.390 179 T CB -0.127 68.621 68.868 -0.199 0.000 3.294 179 T HN 0.297 nan 8.240 nan 0.000 0.416 180 T N 2.591 117.182 114.554 0.061 0.000 3.333 180 T HA 0.299 4.649 4.350 0.000 0.000 0.240 180 T C 0.867 175.713 174.700 0.242 0.000 0.961 180 T CA -0.671 61.579 62.100 0.249 0.000 1.215 180 T CB -2.053 67.017 68.868 0.337 0.000 1.031 180 T HN 0.690 nan 8.240 nan 0.000 0.709 181 I N 1.017 121.690 120.570 0.171 0.000 2.880 181 I HA 0.166 4.336 4.170 0.000 0.000 0.296 181 I C 0.592 176.642 176.117 -0.112 0.000 1.220 181 I CA -0.641 60.694 61.300 0.058 0.000 1.435 181 I CB 0.304 38.353 38.000 0.082 0.000 1.339 181 I HN 0.603 nan 8.210 nan 0.000 0.583 182 R N 5.936 126.309 120.500 -0.211 0.000 2.532 182 R HA 0.516 4.856 4.340 0.000 0.000 0.295 182 R C 0.415 176.595 176.300 -0.201 0.000 0.968 182 R CA -0.863 54.992 56.100 -0.408 0.000 0.916 182 R CB 2.278 32.342 30.300 -0.393 0.000 1.124 182 R HN 0.896 nan 8.270 nan 0.000 0.463 183 I N 1.562 122.021 120.570 -0.185 0.000 2.070 183 I HA -0.155 4.015 4.170 0.000 0.000 0.224 183 I C 0.061 176.138 176.117 -0.066 0.000 1.049 183 I CA 0.992 62.243 61.300 -0.083 0.000 1.334 183 I CB 0.176 38.146 38.000 -0.049 0.000 1.095 183 I HN 0.932 nan 8.210 nan 0.000 0.391 184 R N -0.130 120.333 120.500 -0.063 0.000 3.112 184 R HA 0.213 4.553 4.340 0.000 0.000 0.271 184 R C -0.802 175.464 176.300 -0.056 0.000 1.008 184 R CA -0.868 55.202 56.100 -0.051 0.000 0.903 184 R CB 0.110 30.386 30.300 -0.041 0.000 1.267 184 R HN 0.195 nan 8.270 nan 0.000 0.514 185 R N 2.640 123.108 120.500 -0.052 0.000 2.540 185 R HA 0.023 4.363 4.340 0.000 0.000 0.317 185 R C 1.127 177.363 176.300 -0.107 0.000 1.233 185 R CA -0.192 55.869 56.100 -0.065 0.000 1.003 185 R CB 0.049 30.322 30.300 -0.046 0.000 1.034 185 R HN 0.581 nan 8.270 nan 0.000 0.483 186 I N 5.723 126.200 120.570 -0.155 0.000 2.141 186 I HA -0.408 3.762 4.170 0.000 0.000 0.243 186 I C 1.841 177.853 176.117 -0.176 0.000 1.035 186 I CA 1.921 63.104 61.300 -0.195 0.000 1.302 186 I CB -1.271 36.526 38.000 -0.338 0.000 1.006 186 I HN 0.924 nan 8.210 nan 0.000 0.413 187 I N -0.989 119.468 120.570 -0.188 0.000 6.111 187 I HA -0.300 3.870 4.170 0.000 0.000 0.126 187 I C 0.703 176.742 176.117 -0.130 0.000 1.680 187 I CA 0.305 61.520 61.300 -0.141 0.000 2.435 187 I CB -1.937 35.999 38.000 -0.106 0.000 3.160 187 I HN 0.205 nan 8.210 nan 0.000 0.275 188 A N 1.300 124.027 122.820 -0.156 0.000 2.536 188 A HA 0.464 4.784 4.320 0.000 0.000 0.234 188 A C 1.482 179.012 177.584 -0.091 0.000 1.076 188 A CA 0.570 52.534 52.037 -0.121 0.000 0.769 188 A CB 0.079 19.003 19.000 -0.127 0.000 1.020 188 A HN 0.933 nan 8.150 nan 0.000 0.508 189 G N -0.298 108.458 108.800 -0.073 0.000 2.986 189 G HA2 0.342 4.302 3.960 0.000 0.000 0.213 189 G HA3 0.342 4.302 3.960 0.000 0.000 0.213 189 G C 0.372 175.246 174.900 -0.044 0.000 1.156 189 G CA 0.359 45.424 45.100 -0.058 0.000 0.763 189 G HN 0.634 nan 8.290 nan 0.000 0.547 190 V N 1.287 121.176 119.914 -0.042 0.000 2.673 190 V HA 0.422 4.542 4.120 0.000 0.000 0.303 190 V C 1.631 177.714 176.094 -0.018 0.000 1.046 190 V CA 0.881 63.165 62.300 -0.027 0.000 1.126 190 V CB 0.053 31.863 31.823 -0.021 0.000 0.934 190 V HN 0.758 nan 8.190 nan 0.000 0.487 191 G N 3.851 112.644 108.800 -0.011 0.000 2.591 191 G HA2 -0.271 3.689 3.960 0.000 0.000 0.298 191 G HA3 -0.271 3.689 3.960 0.000 0.000 0.298 191 G C 0.799 175.695 174.900 -0.007 0.000 1.195 191 G CA 0.965 46.063 45.100 -0.004 0.000 0.989 191 G HN 1.191 nan 8.290 nan 0.000 0.551 192 V N -0.070 119.844 119.914 -0.000 0.000 2.355 192 V HA 0.434 4.555 4.120 0.000 0.000 0.224 192 V C 0.756 176.844 176.094 -0.011 0.000 1.073 192 V CA 2.505 64.804 62.300 -0.002 0.000 1.059 192 V CB 0.023 31.851 31.823 0.008 0.000 0.678 192 V HN 0.724 nan 8.190 nan 0.000 0.479 193 E N 0.892 121.088 120.200 -0.007 0.000 3.711 193 E HA 0.352 4.702 4.350 0.000 0.000 0.267 193 E C -0.661 175.920 176.600 -0.032 0.000 1.198 193 E CA -0.175 56.211 56.400 -0.024 0.000 1.150 193 E CB 0.524 30.213 29.700 -0.018 0.000 1.297 193 E HN 0.599 nan 8.360 nan 0.000 0.399 194 I N 1.324 121.863 120.570 -0.053 0.000 2.775 194 I HA -0.051 4.120 4.170 0.000 0.000 0.290 194 I C 1.302 177.262 176.117 -0.261 0.000 1.203 194 I CA 0.334 61.566 61.300 -0.113 0.000 1.433 194 I CB 0.208 38.130 38.000 -0.131 0.000 1.354 194 I HN 0.104 nan 8.210 nan 0.000 0.579 195 V N 3.506 123.155 119.914 -0.441 0.000 6.955 195 V HA 0.548 4.668 4.120 0.000 0.000 0.256 195 V C -0.591 174.978 176.094 -0.874 0.000 1.615 195 V CA -0.773 61.262 62.300 -0.442 0.000 0.750 195 V CB -0.053 31.698 31.823 -0.120 0.000 1.819 195 V HN 0.850 nan 8.190 nan 0.000 0.345 196 F N -0.849 119.105 119.950 0.007 0.000 1.982 196 F HA -0.018 4.509 4.527 0.000 0.000 0.322 196 F C -2.312 173.497 175.800 0.016 0.000 1.092 196 F CA -0.788 57.222 58.000 0.016 0.000 1.065 196 F CB -2.616 36.399 39.000 0.025 0.000 1.664 196 F HN 0.548 nan 8.300 nan 0.000 0.734 197 P HA 0.694 nan 4.420 nan 0.000 0.307 197 P C -0.321 177.083 177.300 0.174 0.000 1.306 197 P CA 0.194 63.345 63.100 0.085 0.000 0.742 197 P CB 1.468 33.173 31.700 0.008 0.000 1.349 198 L N -5.093 116.175 121.223 0.076 0.000 3.042 198 L HA 0.595 4.936 4.340 0.000 0.000 0.282 198 L C -1.513 175.375 176.870 0.031 0.000 1.032 198 L CA -1.159 53.789 54.840 0.180 0.000 1.001 198 L CB -0.094 42.088 42.059 0.204 0.000 1.587 198 L HN 0.174 nan 8.230 nan 0.000 0.368 199 Y N -1.004 119.336 120.300 0.066 0.000 2.524 199 Y HA 0.717 5.267 4.550 0.000 0.000 0.344 199 Y C 1.210 177.141 175.900 0.051 0.000 1.012 199 Y CA -0.029 58.105 58.100 0.057 0.000 1.068 199 Y CB 2.180 40.672 38.460 0.053 0.000 1.249 199 Y HN 0.749 nan 8.280 nan 0.000 0.468 200 S N 1.290 117.099 115.700 0.181 0.000 2.412 200 S HA 0.082 4.552 4.470 0.000 0.000 0.223 200 S C -1.095 173.573 174.600 0.113 0.000 1.048 200 S CA 0.341 58.611 58.200 0.116 0.000 0.954 200 S CB -0.823 62.422 63.200 0.075 0.000 0.840 200 S HN 0.576 nan 8.310 nan 0.000 0.503 201 P HA -0.039 nan 4.420 nan 0.000 0.229 201 P C 0.203 177.549 177.300 0.076 0.000 1.150 201 P CA 0.336 63.493 63.100 0.097 0.000 0.765 201 P CB -0.402 31.370 31.700 0.120 0.000 0.783 202 N N 0.917 119.674 118.700 0.095 0.000 2.345 202 N HA -0.088 4.652 4.740 0.000 0.000 0.243 202 N C 1.521 177.051 175.510 0.033 0.000 1.246 202 N CA 0.201 53.284 53.050 0.055 0.000 0.863 202 N CB 0.514 39.048 38.487 0.078 0.000 1.096 202 N HN -0.010 nan 8.380 nan 0.000 0.446 203 I N -0.486 120.093 120.570 0.015 0.000 2.315 203 I HA -0.163 4.007 4.170 0.000 0.000 0.251 203 I C 0.185 176.306 176.117 0.008 0.000 1.125 203 I CA 1.409 62.713 61.300 0.007 0.000 1.392 203 I CB -0.171 37.829 38.000 -0.000 0.000 1.065 203 I HN 0.159 nan 8.210 nan 0.000 0.424 204 K N 2.482 122.893 120.400 0.017 0.000 2.404 204 K HA 0.543 4.863 4.320 0.000 0.000 0.257 204 K C -0.890 175.727 176.600 0.027 0.000 1.026 204 K CA -0.108 56.189 56.287 0.016 0.000 0.951 204 K CB 1.641 34.156 32.500 0.025 0.000 1.203 204 K HN 0.256 nan 8.250 nan 0.000 0.446 205 E N 2.464 122.668 120.200 0.008 0.000 2.375 205 E HA 0.453 4.803 4.350 0.000 0.000 0.280 205 E C -1.909 174.678 176.600 -0.022 0.000 0.972 205 E CA -0.722 55.688 56.400 0.016 0.000 0.782 205 E CB 1.346 31.067 29.700 0.036 0.000 1.229 205 E HN 0.369 nan 8.360 nan 0.000 0.439 206 I N 1.636 122.196 120.570 -0.017 0.000 2.846 206 I HA 0.473 4.643 4.170 0.000 0.000 0.307 206 I C -0.581 175.533 176.117 -0.005 0.000 1.053 206 I CA -0.840 60.430 61.300 -0.050 0.000 1.050 206 I CB 1.541 39.478 38.000 -0.104 0.000 1.239 206 I HN 0.600 nan 8.210 nan 0.000 0.439 207 K N 3.763 124.156 120.400 -0.011 0.000 2.518 207 K HA 0.200 4.520 4.320 0.000 0.000 0.276 207 K C -1.247 175.369 176.600 0.027 0.000 0.974 207 K CA -0.014 56.278 56.287 0.008 0.000 0.986 207 K CB 0.387 32.889 32.500 0.003 0.000 0.901 207 K HN 0.493 nan 8.250 nan 0.000 0.497 208 V N 4.735 124.666 119.914 0.029 0.000 2.481 208 V HA 0.310 4.430 4.120 0.000 0.000 0.286 208 V C -0.277 175.838 176.094 0.035 0.000 1.042 208 V CA -0.733 61.589 62.300 0.037 0.000 0.928 208 V CB 1.410 33.254 31.823 0.034 0.000 0.986 208 V HN 0.592 nan 8.190 nan 0.000 0.462 209 V N 4.672 124.611 119.914 0.041 0.000 2.628 209 V HA 0.650 4.771 4.120 0.000 0.000 0.306 209 V C 0.423 176.544 176.094 0.045 0.000 1.045 209 V CA -0.220 62.101 62.300 0.035 0.000 0.905 209 V CB 2.571 34.412 31.823 0.030 0.000 0.997 209 V HN 1.106 nan 8.190 nan 0.000 0.436 210 S N 5.418 121.141 115.700 0.039 0.000 2.589 210 S HA 0.285 4.755 4.470 0.000 0.000 0.265 210 S C 0.359 175.005 174.600 0.078 0.000 1.342 210 S CA 0.143 58.377 58.200 0.057 0.000 1.005 210 S CB 1.031 64.255 63.200 0.041 0.000 0.909 210 S HN 0.994 nan 8.310 nan 0.000 0.555 211 H N 1.375 120.447 119.070 0.004 0.000 3.699 211 H HA 0.427 4.983 4.556 0.000 0.000 0.154 211 H C 0.128 175.457 175.328 0.001 0.000 1.184 211 H CA 0.024 56.072 56.048 0.002 0.000 1.208 211 H CB 0.354 30.115 29.762 -0.002 0.000 1.363 211 H HN 0.734 nan 8.280 nan 0.000 0.384 212 R N 1.550 122.294 120.500 0.407 0.000 2.664 212 R HA 0.249 4.589 4.340 0.000 0.000 0.286 212 R C -0.379 175.981 176.300 0.101 0.000 0.967 212 R CA -0.661 55.580 56.100 0.234 0.000 0.933 212 R CB 1.545 31.985 30.300 0.233 0.000 1.146 212 R HN 0.248 nan 8.270 nan 0.000 0.468 213 K N 2.145 122.584 120.400 0.066 0.000 2.591 213 K HA -0.040 4.280 4.320 0.000 0.000 0.280 213 K C -0.563 176.055 176.600 0.029 0.000 0.964 213 K CA -0.031 56.280 56.287 0.040 0.000 1.014 213 K CB 0.503 33.021 32.500 0.030 0.000 0.877 213 K HN 0.351 nan 8.250 nan 0.000 0.502 214 V N 5.125 125.053 119.914 0.022 0.000 2.740 214 V HA 0.018 4.138 4.120 0.000 0.000 0.303 214 V C 1.121 177.222 176.094 0.011 0.000 1.054 214 V CA -0.005 62.304 62.300 0.014 0.000 1.106 214 V CB 0.934 32.765 31.823 0.014 0.000 0.957 214 V HN 0.816 nan 8.190 nan 0.000 0.486 215 R N 3.163 123.667 120.500 0.007 0.000 2.722 215 R HA 0.612 4.952 4.340 0.000 0.000 0.210 215 R C -0.440 175.865 176.300 0.008 0.000 1.453 215 R CA -0.720 55.384 56.100 0.006 0.000 0.964 215 R CB 0.269 30.570 30.300 0.000 0.000 2.311 215 R HN 0.733 nan 8.270 nan 0.000 0.517 216 K N -0.694 119.710 120.400 0.008 0.000 2.553 216 K HA 0.739 5.059 4.320 0.000 0.000 0.250 216 K C -0.791 175.817 176.600 0.014 0.000 0.953 216 K CA -0.561 55.733 56.287 0.011 0.000 0.800 216 K CB 2.223 34.729 32.500 0.010 0.000 1.243 216 K HN 0.555 nan 8.250 nan 0.000 0.435 217 A N 2.757 125.591 122.820 0.024 0.000 2.643 217 A HA 0.394 4.714 4.320 0.000 0.000 0.134 217 A C -1.378 176.246 177.584 0.067 0.000 1.483 217 A CA 0.093 52.150 52.037 0.033 0.000 2.373 217 A CB 0.437 19.447 19.000 0.016 0.000 2.418 217 A HN 0.885 nan 8.150 nan 0.000 1.040 218 R N -0.314 120.243 120.500 0.094 0.000 2.563 218 R HA 0.667 5.007 4.340 0.000 0.000 0.262 218 R C -1.903 174.531 176.300 0.224 0.000 1.128 218 R CA -0.507 55.712 56.100 0.198 0.000 0.969 218 R CB 1.034 31.556 30.300 0.370 0.000 1.251 218 R HN 0.728 nan 8.270 nan 0.000 0.442 219 L N 5.353 126.729 121.223 0.255 0.000 2.321 219 L HA 0.391 4.731 4.340 0.000 0.000 0.272 219 L C -1.089 176.006 176.870 0.374 0.000 1.050 219 L CA -0.191 54.775 54.840 0.211 0.000 0.893 219 L CB 0.264 42.386 42.059 0.105 0.000 1.272 219 L HN 1.021 nan 8.230 nan 0.000 0.435 220 Y N 2.813 123.137 120.300 0.040 0.000 2.842 220 Y HA 0.147 4.697 4.550 0.000 0.000 0.340 220 Y C -1.401 174.585 175.900 0.142 0.000 0.879 220 Y CA -0.751 57.389 58.100 0.066 0.000 0.863 220 Y CB -0.742 37.756 38.460 0.062 0.000 1.355 220 Y HN 0.287 nan 8.280 nan 0.000 0.530 221 Y N 2.751 122.460 120.300 -0.984 0.000 2.544 221 Y HA 0.724 5.274 4.550 0.000 0.000 0.342 221 Y C -1.978 173.646 175.900 -0.461 0.000 1.062 221 Y CA -2.124 55.486 58.100 -0.816 0.000 1.023 221 Y CB 2.219 39.956 38.460 -1.204 0.000 1.308 221 Y HN 0.344 nan 8.280 nan 0.000 0.457 222 L N 7.163 127.753 121.223 -1.055 0.000 3.096 222 L HA 0.332 4.672 4.340 0.000 0.000 0.242 222 L C -0.594 175.884 176.870 -0.653 0.000 0.957 222 L CA -0.270 54.075 54.840 -0.825 0.000 1.141 222 L CB 0.810 42.640 42.059 -0.381 0.000 1.584 222 L HN 0.795 nan 8.230 nan 0.000 0.570 223 R N 0.871 120.926 120.500 -0.741 0.000 2.275 223 R HA 0.089 4.429 4.340 0.000 0.000 0.199 223 R C 0.046 176.231 176.300 -0.192 0.000 0.989 223 R CA 0.285 56.199 56.100 -0.312 0.000 1.016 223 R CB -0.131 30.087 30.300 -0.135 0.000 0.918 223 R HN 0.664 nan 8.270 nan 0.000 0.473 224 D N 0.913 121.186 120.400 -0.213 0.000 2.274 224 D HA -0.076 4.564 4.640 0.000 0.000 0.256 224 D C 0.806 177.042 176.300 -0.106 0.000 1.274 224 D CA 0.342 54.265 54.000 -0.127 0.000 0.998 224 D CB 0.253 40.983 40.800 -0.116 0.000 1.139 224 D HN -0.060 nan 8.370 nan 0.000 0.540 225 K N -1.622 118.733 120.400 -0.075 0.000 3.086 225 K HA -0.307 4.014 4.320 0.000 0.000 0.288 225 K C 0.383 176.947 176.600 -0.061 0.000 1.127 225 K CA 1.218 57.467 56.287 -0.063 0.000 0.854 225 K CB -1.363 31.094 32.500 -0.073 0.000 1.213 225 K HN 0.299 nan 8.250 nan 0.000 0.456 226 L N 0.153 121.340 121.223 -0.059 0.000 2.614 226 L HA 0.251 4.591 4.340 0.000 0.000 0.185 226 L C -1.341 175.509 176.870 -0.034 0.000 1.098 226 L CA 0.267 55.078 54.840 -0.049 0.000 0.852 226 L CB 0.249 42.276 42.059 -0.054 0.000 1.213 226 L HN 0.042 nan 8.230 nan 0.000 0.491 227 P HA -0.018 nan 4.420 nan 0.000 0.235 227 P C 0.451 177.743 177.300 -0.014 0.000 1.177 227 P CA 0.738 63.827 63.100 -0.018 0.000 0.785 227 P CB 0.206 31.897 31.700 -0.015 0.000 0.885 228 R N 1.005 121.494 120.500 -0.017 0.000 2.480 228 R HA 0.225 4.565 4.340 0.000 0.000 0.277 228 R C 0.800 177.096 176.300 -0.007 0.000 1.008 228 R CA -0.533 55.563 56.100 -0.007 0.000 1.090 228 R CB -1.108 29.188 30.300 -0.006 0.000 1.234 228 R HN 0.361 nan 8.270 nan 0.000 0.549 229 L N 0.540 121.753 121.223 -0.017 0.000 2.700 229 L HA 0.056 4.396 4.340 0.000 0.000 0.276 229 L C -0.003 176.854 176.870 -0.023 0.000 1.200 229 L CA 0.209 55.035 54.840 -0.025 0.000 0.951 229 L CB -0.191 41.852 42.059 -0.028 0.000 1.226 229 L HN 0.110 nan 8.230 nan 0.000 0.489 230 S N 0.520 116.200 115.700 -0.033 0.000 2.669 230 S HA 0.322 4.792 4.470 0.000 0.000 0.266 230 S C 0.625 175.159 174.600 -0.109 0.000 1.149 230 S CA -0.229 57.940 58.200 -0.052 0.000 0.842 230 S CB 1.010 64.208 63.200 -0.004 0.000 1.160 230 S HN 0.740 nan 8.310 nan 0.000 0.487 231 T N -1.119 113.298 114.554 -0.230 0.000 2.867 231 T HA 0.203 4.553 4.350 0.000 0.000 0.268 231 T C 0.722 175.176 174.700 -0.410 0.000 1.057 231 T CA 0.925 62.789 62.100 -0.394 0.000 1.136 231 T CB -0.715 67.763 68.868 -0.651 0.000 0.874 231 T HN 0.414 nan 8.240 nan 0.000 0.466 232 F N 1.065 121.005 119.950 -0.017 0.000 2.616 232 F HA 0.620 5.147 4.527 0.000 0.000 0.278 232 F C 0.929 176.715 175.800 -0.023 0.000 1.125 232 F CA -1.264 56.726 58.000 -0.018 0.000 1.056 232 F CB -0.081 38.910 39.000 -0.014 0.000 1.992 232 F HN -0.129 nan 8.300 nan 0.000 0.571 233 K N 0.000 120.539 120.400 0.231 0.000 2.780 233 K HA 0.000 4.320 4.320 0.000 0.000 0.191 233 K CA 0.000 56.344 56.287 0.094 0.000 0.838 233 K CB 0.000 32.539 32.500 0.065 0.000 1.064 233 K HN 0.000 nan 8.250 nan 0.000 0.543