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 1yit_1_Y DATA FIRST_RESID 95 DATA SEQUENCE TELQARGLTE KTPDLSDEDA RLLTQRHRVG KPQFNRQDHH KKKRVSTSWR DATA SEQUENCE KPRGQLSKQR RGIKGKGDTV EAGFRSPTAV RGKHPSGFEE VRVHNVDDLE DATA SEQUENCE GVDGDTEAVR IASKVGARKR ERIEEEAEDA GIRVLNPTYV EV 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 95 T HA 0.000 nan 4.350 nan 0.000 0.228 95 T C 0.000 174.712 174.700 0.020 0.000 1.109 95 T CA 0.000 62.109 62.100 0.015 0.000 1.349 95 T CB 0.000 68.876 68.868 0.013 0.000 0.612 96 E N 1.526 121.741 120.200 0.025 0.000 2.340 96 E HA 0.717 5.067 4.350 0.000 0.000 0.273 96 E C -1.200 175.431 176.600 0.050 0.000 0.891 96 E CA -1.011 55.409 56.400 0.034 0.000 0.757 96 E CB 1.745 31.464 29.700 0.032 0.000 1.231 96 E HN 0.218 nan 8.360 nan 0.000 0.439 97 L N 1.871 123.138 121.223 0.072 0.000 2.397 97 L HA 0.253 4.593 4.340 0.000 0.000 0.271 97 L C -0.038 176.924 176.870 0.153 0.000 1.148 97 L CA 0.061 54.976 54.840 0.125 0.000 0.825 97 L CB 0.670 42.824 42.059 0.159 0.000 1.117 97 L HN 0.605 nan 8.230 nan 0.000 0.456 98 Q N 2.062 121.939 119.800 0.130 0.000 2.284 98 Q HA 0.504 4.844 4.340 0.000 0.000 0.269 98 Q C -1.007 174.891 176.000 -0.169 0.000 1.026 98 Q CA -0.739 55.085 55.803 0.035 0.000 0.831 98 Q CB 2.403 31.141 28.738 0.000 0.000 1.322 98 Q HN 0.746 nan 8.270 nan 0.000 0.419 99 A N 2.490 125.030 122.820 -0.467 0.000 2.407 99 A HA 0.408 4.728 4.320 0.000 0.000 0.248 99 A C -0.097 177.262 177.584 -0.375 0.000 1.082 99 A CA -0.116 51.407 52.037 -0.856 0.000 0.785 99 A CB 0.409 18.761 19.000 -1.080 0.000 1.020 99 A HN 0.672 nan 8.150 nan 0.000 0.489 100 R N 0.445 120.761 120.500 -0.308 0.000 2.577 100 R HA 0.545 4.885 4.340 0.000 0.000 0.269 100 R C 0.847 177.058 176.300 -0.148 0.000 1.084 100 R CA 0.682 56.680 56.100 -0.170 0.000 1.163 100 R CB 0.526 30.751 30.300 -0.125 0.000 1.100 100 R HN 1.594 nan 8.270 nan 0.000 0.547 101 G N 0.451 109.190 108.800 -0.102 0.000 2.782 101 G HA2 -0.253 3.707 3.960 0.000 0.000 0.228 101 G HA3 -0.253 3.707 3.960 0.000 0.000 0.228 101 G C -0.422 174.434 174.900 -0.074 0.000 1.372 101 G CA -0.857 44.191 45.100 -0.087 0.000 0.862 101 G HN 0.483 nan 8.290 nan 0.000 0.547 102 L N 1.336 122.521 121.223 -0.063 0.000 2.391 102 L HA 0.235 4.575 4.340 0.000 0.000 0.249 102 L C 2.026 178.878 176.870 -0.030 0.000 1.308 102 L CA 0.070 54.887 54.840 -0.038 0.000 1.209 102 L CB -0.437 41.606 42.059 -0.027 0.000 1.401 102 L HN 0.682 nan 8.230 nan 0.000 0.416 103 T N -0.521 114.014 114.554 -0.033 0.000 2.788 103 T HA -0.114 4.236 4.350 0.000 0.000 0.268 103 T C 1.621 176.337 174.700 0.027 0.000 1.044 103 T CA 1.303 63.394 62.100 -0.015 0.000 1.139 103 T CB 0.049 68.903 68.868 -0.023 0.000 0.867 103 T HN 0.481 nan 8.240 nan 0.000 0.454 104 E N 1.072 121.288 120.200 0.028 0.000 2.427 104 E HA 0.084 4.434 4.350 0.000 0.000 0.196 104 E C 0.899 177.537 176.600 0.063 0.000 1.028 104 E CA 0.117 56.541 56.400 0.040 0.000 0.864 104 E CB -0.123 29.592 29.700 0.025 0.000 0.813 104 E HN 0.483 nan 8.360 nan 0.000 0.514 105 K N 1.479 121.931 120.400 0.086 0.000 2.524 105 K HA -0.009 4.311 4.320 0.000 0.000 0.279 105 K C -0.517 176.220 176.600 0.229 0.000 0.993 105 K CA 0.730 57.105 56.287 0.147 0.000 1.030 105 K CB 0.421 33.018 32.500 0.162 0.000 0.891 105 K HN -0.194 nan 8.250 nan 0.000 0.488 106 T N 6.239 120.844 114.554 0.085 0.000 2.876 106 T HA 0.396 4.746 4.350 0.000 0.000 0.289 106 T C -2.562 171.895 174.700 -0.404 0.000 1.014 106 T CA -1.295 60.676 62.100 -0.214 0.000 0.986 106 T CB 1.776 70.551 68.868 -0.154 0.000 1.021 106 T HN 0.572 nan 8.240 nan 0.000 0.458 107 P HA 0.279 nan 4.420 nan 0.000 0.274 107 P C -1.289 175.845 177.300 -0.277 0.000 1.237 107 P CA -0.488 62.235 63.100 -0.629 0.000 0.793 107 P CB 0.577 31.752 31.700 -0.876 0.000 0.977 108 D N 1.836 122.160 120.400 -0.126 0.000 2.412 108 D HA 0.376 5.016 4.640 0.000 0.000 0.224 108 D C -0.204 176.055 176.300 -0.069 0.000 1.093 108 D CA -0.308 53.644 54.000 -0.080 0.000 0.850 108 D CB 0.253 41.032 40.800 -0.035 0.000 1.046 108 D HN 0.201 nan 8.370 nan 0.000 0.507 109 L N 1.400 122.576 121.223 -0.078 0.000 2.331 109 L HA 0.405 4.745 4.340 0.000 0.000 0.275 109 L C 1.116 177.963 176.870 -0.039 0.000 1.022 109 L CA -1.124 53.682 54.840 -0.057 0.000 0.812 109 L CB 1.726 43.743 42.059 -0.069 0.000 1.257 109 L HN 0.492 nan 8.230 nan 0.000 0.435 110 S N 0.012 115.697 115.700 -0.025 0.000 2.592 110 S HA -0.031 4.439 4.470 0.000 0.000 0.256 110 S C 0.639 175.227 174.600 -0.021 0.000 1.369 110 S CA -0.274 57.915 58.200 -0.019 0.000 0.984 110 S CB 0.586 63.779 63.200 -0.012 0.000 0.919 110 S HN 0.653 nan 8.310 nan 0.000 0.576 111 D N 0.390 120.780 120.400 -0.017 0.000 2.183 111 D HA -0.050 4.590 4.640 0.000 0.000 0.203 111 D C 1.830 178.121 176.300 -0.014 0.000 0.969 111 D CA 1.337 55.327 54.000 -0.017 0.000 0.842 111 D CB -0.285 40.507 40.800 -0.014 0.000 0.957 111 D HN 0.768 nan 8.370 nan 0.000 0.484 112 E N 1.149 121.342 120.200 -0.011 0.000 2.072 112 E HA -0.139 4.211 4.350 0.000 0.000 0.191 112 E C 1.296 177.891 176.600 -0.008 0.000 0.985 112 E CA 1.170 57.565 56.400 -0.008 0.000 0.801 112 E CB -0.055 29.642 29.700 -0.005 0.000 0.750 112 E HN 0.046 nan 8.360 nan 0.000 0.452 113 D N -0.284 120.110 120.400 -0.010 0.000 2.144 113 D HA -0.088 4.552 4.640 0.000 0.000 0.199 113 D C 1.688 177.978 176.300 -0.017 0.000 0.984 113 D CA 1.506 55.500 54.000 -0.011 0.000 0.834 113 D CB -0.372 40.421 40.800 -0.013 0.000 0.955 113 D HN 0.313 nan 8.370 nan 0.000 0.465 114 A N 0.458 123.263 122.820 -0.025 0.000 1.930 114 A HA -0.166 4.154 4.320 0.000 0.000 0.217 114 A C 2.135 179.706 177.584 -0.022 0.000 1.175 114 A CA 1.464 53.482 52.037 -0.032 0.000 0.627 114 A CB -0.414 18.564 19.000 -0.038 0.000 0.815 114 A HN 0.137 nan 8.150 nan 0.000 0.443 115 R N -0.219 120.273 120.500 -0.014 0.000 2.062 115 R HA -0.008 4.332 4.340 0.000 0.000 0.231 115 R C 1.941 178.242 176.300 0.001 0.000 1.136 115 R CA 1.433 57.529 56.100 -0.007 0.000 0.948 115 R CB -0.415 29.882 30.300 -0.005 0.000 0.845 115 R HN 0.482 nan 8.270 nan 0.000 0.430 116 L N 0.852 122.075 121.223 0.001 0.000 2.046 116 L HA -0.199 4.141 4.340 0.000 0.000 0.208 116 L C 2.540 179.419 176.870 0.016 0.000 1.077 116 L CA 0.737 55.582 54.840 0.009 0.000 0.747 116 L CB -0.511 41.552 42.059 0.007 0.000 0.896 116 L HN 0.277 nan 8.230 nan 0.000 0.432 117 L N -0.286 120.942 121.223 0.009 0.000 2.012 117 L HA -0.212 4.128 4.340 0.000 0.000 0.210 117 L C 2.532 179.420 176.870 0.029 0.000 1.073 117 L CA 2.118 56.966 54.840 0.014 0.000 0.748 117 L CB -0.683 41.369 42.059 -0.011 0.000 0.891 117 L HN 0.153 nan 8.230 nan 0.000 0.431 118 T N -1.055 113.506 114.554 0.012 0.000 2.803 118 T HA -0.275 4.075 4.350 0.000 0.000 0.269 118 T C 1.752 176.501 174.700 0.082 0.000 1.052 118 T CA 1.679 63.797 62.100 0.031 0.000 1.136 118 T CB -0.198 68.674 68.868 0.008 0.000 0.864 118 T HN 0.473 nan 8.240 nan 0.000 0.467 119 Q N 0.779 120.610 119.800 0.051 0.000 2.016 119 Q HA -0.108 4.232 4.340 0.000 0.000 0.200 119 Q C 2.559 178.593 176.000 0.057 0.000 0.978 119 Q CA 1.217 57.047 55.803 0.045 0.000 0.833 119 Q CB -0.081 28.671 28.738 0.024 0.000 0.895 119 Q HN 0.377 nan 8.270 nan 0.000 0.427 120 R N -0.319 120.217 120.500 0.060 0.000 2.112 120 R HA -0.250 4.090 4.340 0.000 0.000 0.242 120 R C 2.490 178.839 176.300 0.082 0.000 1.137 120 R CA 2.024 58.162 56.100 0.063 0.000 0.944 120 R CB -0.592 29.746 30.300 0.063 0.000 0.857 120 R HN 0.512 nan 8.270 nan 0.000 0.435 121 H N 0.097 119.168 119.070 0.002 0.000 2.491 121 H HA -0.083 4.473 4.556 0.000 0.000 0.290 121 H C 1.987 177.314 175.328 -0.002 0.000 1.050 121 H CA 1.524 57.571 56.048 -0.001 0.000 1.309 121 H CB 0.083 29.844 29.762 -0.002 0.000 1.392 121 H HN 0.220 nan 8.280 nan 0.000 0.554 122 R N 0.255 120.779 120.500 0.040 0.000 2.066 122 R HA -0.034 4.306 4.340 0.000 0.000 0.224 122 R C 2.340 178.606 176.300 -0.057 0.000 1.122 122 R CA 1.059 57.145 56.100 -0.023 0.000 0.974 122 R CB 0.017 30.343 30.300 0.044 0.000 0.871 122 R HN 0.148 nan 8.270 nan 0.000 0.435 123 V N 0.613 120.515 119.914 -0.021 0.000 2.244 123 V HA -0.014 4.106 4.120 0.000 0.000 0.244 123 V C 1.581 177.660 176.094 -0.026 0.000 1.042 123 V CA 1.593 63.882 62.300 -0.019 0.000 1.006 123 V CB -1.146 30.677 31.823 -0.001 0.000 0.641 123 V HN 0.798 nan 8.190 nan 0.000 0.446 124 G N 1.031 109.819 108.800 -0.020 0.000 2.598 124 G HA2 -0.241 3.719 3.960 0.000 0.000 0.244 124 G HA3 -0.241 3.719 3.960 0.000 0.000 0.244 124 G C -0.263 174.652 174.900 0.026 0.000 1.302 124 G CA 0.358 45.445 45.100 -0.021 0.000 0.903 124 G HN 0.929 nan 8.290 nan 0.000 0.575 125 K N -0.983 119.420 120.400 0.005 0.000 2.607 125 K HA 0.683 5.003 4.320 0.000 0.000 0.287 125 K C -2.985 173.518 176.600 -0.162 0.000 0.996 125 K CA -1.284 55.016 56.287 0.020 0.000 0.876 125 K CB 1.704 34.280 32.500 0.126 0.000 1.496 125 K HN 0.664 nan 8.250 nan 0.000 0.415 126 P HA 0.103 nan 4.420 nan 0.000 0.274 126 P C -0.036 176.897 177.300 -0.612 0.000 1.246 126 P CA -0.292 62.430 63.100 -0.630 0.000 0.795 126 P CB 0.794 31.898 31.700 -0.993 0.000 1.006 127 Q N -0.377 119.194 119.800 -0.380 0.000 2.170 127 Q HA -0.051 4.289 4.340 0.000 0.000 0.203 127 Q C 0.050 175.998 176.000 -0.086 0.000 0.976 127 Q CA 0.587 56.283 55.803 -0.177 0.000 0.858 127 Q CB -0.458 28.231 28.738 -0.082 0.000 0.907 127 Q HN 0.446 nan 8.270 nan 0.000 0.433 128 F N 1.136 120.989 119.950 -0.162 0.000 2.969 128 F HA -0.231 4.296 4.527 0.000 0.000 0.273 128 F C -0.220 175.619 175.800 0.066 0.000 0.986 128 F CA -0.437 57.402 58.000 -0.269 0.000 0.926 128 F CB -1.320 37.357 39.000 -0.540 0.000 0.887 128 F HN 0.163 nan 8.300 nan 0.000 0.816 129 N N 0.893 119.795 118.700 0.338 0.000 2.466 129 N HA 0.333 5.073 4.740 0.000 0.000 0.294 129 N C 0.228 176.029 175.510 0.485 0.000 1.129 129 N CA -0.830 52.392 53.050 0.287 0.000 0.931 129 N CB 1.004 39.457 38.487 -0.057 0.000 1.193 129 N HN 0.303 nan 8.380 nan 0.000 0.500 130 R N 1.044 121.711 120.500 0.279 0.000 2.640 130 R HA -0.080 4.260 4.340 0.000 0.000 0.270 130 R C 0.372 176.793 176.300 0.201 0.000 1.024 130 R CA -0.099 56.054 56.100 0.088 0.000 1.085 130 R CB 0.400 30.684 30.300 -0.027 0.000 0.963 130 R HN 0.572 nan 8.270 nan 0.000 0.426 131 Q N 3.780 123.601 119.800 0.034 0.000 2.286 131 Q HA -0.145 4.195 4.340 0.000 0.000 0.290 131 Q C -0.720 175.311 176.000 0.051 0.000 1.049 131 Q CA 0.326 56.178 55.803 0.081 0.000 0.923 131 Q CB 0.611 29.349 28.738 0.000 0.000 1.183 131 Q HN 0.729 nan 8.270 nan 0.000 0.383 132 D N 0.978 121.404 120.400 0.044 0.000 3.077 132 D HA -0.260 4.380 4.640 0.000 0.000 0.217 132 D C 0.947 177.097 176.300 -0.250 0.000 1.162 132 D CA 1.500 55.379 54.000 -0.201 0.000 0.943 132 D CB -1.375 39.323 40.800 -0.169 0.000 1.122 132 D HN 0.983 nan 8.370 nan 0.000 0.413 133 H N 0.279 119.360 119.070 0.017 0.000 2.457 133 H HA -0.173 4.383 4.556 0.000 0.000 0.297 133 H C 1.746 177.086 175.328 0.021 0.000 1.092 133 H CA 1.990 58.051 56.048 0.021 0.000 1.309 133 H CB -0.665 29.142 29.762 0.075 0.000 1.382 133 H HN 0.648 nan 8.280 nan 0.000 0.535 134 H N 0.185 118.803 119.070 -0.753 0.000 2.547 134 H HA 0.211 4.767 4.556 0.000 0.000 0.272 134 H C 1.632 176.853 175.328 -0.178 0.000 0.989 134 H CA 0.364 56.150 56.048 -0.437 0.000 1.214 134 H CB 0.079 29.552 29.762 -0.482 0.000 1.389 134 H HN 0.267 nan 8.280 nan 0.000 0.577 135 K N -0.447 119.608 120.400 -0.575 0.000 2.352 135 K HA 0.121 4.441 4.320 0.000 0.000 0.194 135 K C -0.073 176.422 176.600 -0.174 0.000 1.038 135 K CA 0.173 56.243 56.287 -0.361 0.000 1.023 135 K CB 0.585 32.834 32.500 -0.418 0.000 0.840 135 K HN -0.022 nan 8.250 nan 0.000 0.519 136 K N 0.805 121.125 120.400 -0.133 0.000 2.601 136 K HA 0.189 4.509 4.320 0.000 0.000 0.249 136 K C -0.157 176.427 176.600 -0.026 0.000 0.966 136 K CA -0.207 56.039 56.287 -0.067 0.000 0.827 136 K CB 1.192 33.652 32.500 -0.066 0.000 1.178 136 K HN -0.247 nan 8.250 nan 0.000 0.437 137 K N 1.602 121.996 120.400 -0.010 0.000 2.113 137 K HA -0.225 4.095 4.320 0.000 0.000 0.208 137 K C 1.366 177.975 176.600 0.014 0.000 1.047 137 K CA 1.907 58.201 56.287 0.012 0.000 0.928 137 K CB 0.025 32.530 32.500 0.010 0.000 0.716 137 K HN 0.541 nan 8.250 nan 0.000 0.446 138 R N 0.458 120.959 120.500 0.001 0.000 2.293 138 R HA -0.021 4.319 4.340 0.000 0.000 0.219 138 R C 0.171 176.474 176.300 0.005 0.000 1.091 138 R CA 0.589 56.689 56.100 0.001 0.000 1.004 138 R CB -0.169 30.127 30.300 -0.008 0.000 0.865 138 R HN -0.144 nan 8.270 nan 0.000 0.469 139 V N 3.150 123.070 119.914 0.011 0.000 2.334 139 V HA 0.133 4.253 4.120 0.000 0.000 0.267 139 V C 0.293 176.426 176.094 0.065 0.000 1.040 139 V CA -0.621 61.693 62.300 0.023 0.000 0.866 139 V CB 1.049 32.880 31.823 0.013 0.000 1.019 139 V HN 0.446 nan 8.190 nan 0.000 0.468 140 S N 2.896 118.621 115.700 0.043 0.000 2.593 140 S HA 0.063 4.533 4.470 0.000 0.000 0.269 140 S C 1.425 176.046 174.600 0.035 0.000 1.334 140 S CA 0.420 58.645 58.200 0.042 0.000 1.015 140 S CB 1.287 64.496 63.200 0.016 0.000 0.912 140 S HN 0.725 nan 8.310 nan 0.000 0.541 141 T N 1.397 115.928 114.554 -0.038 0.000 2.881 141 T HA -0.062 4.288 4.350 0.000 0.000 0.270 141 T C 1.089 175.743 174.700 -0.077 0.000 1.068 141 T CA 1.345 63.311 62.100 -0.224 0.000 1.131 141 T CB -0.727 67.964 68.868 -0.295 0.000 0.871 141 T HN 0.810 nan 8.240 nan 0.000 0.479 142 S N 1.261 116.956 115.700 -0.008 0.000 2.599 142 S HA -0.057 4.413 4.470 0.000 0.000 0.303 142 S C -0.195 174.463 174.600 0.097 0.000 1.267 142 S CA -0.538 57.693 58.200 0.051 0.000 1.055 142 S CB -0.176 63.044 63.200 0.033 0.000 0.790 142 S HN 0.521 nan 8.310 nan 0.000 0.500 143 W N 6.679 127.967 121.300 -0.020 0.000 2.303 143 W HA 0.284 4.944 4.660 0.000 0.000 0.318 143 W C -0.342 176.170 176.519 -0.011 0.000 1.362 143 W CA -0.512 56.827 57.345 -0.009 0.000 1.234 143 W CB 0.391 29.839 29.460 -0.020 0.000 1.248 143 W HN 0.586 nan 8.180 nan 0.000 0.546 144 R N 5.138 125.065 120.500 -0.955 0.000 2.628 144 R HA 0.171 4.511 4.340 0.000 0.000 0.288 144 R C -0.490 175.127 176.300 -1.140 0.000 0.980 144 R CA -1.099 54.553 56.100 -0.747 0.000 0.891 144 R CB 2.089 32.159 30.300 -0.384 0.000 1.188 144 R HN 0.538 nan 8.270 nan 0.000 0.450 145 K N 4.484 124.523 120.400 -0.602 0.000 2.447 145 K HA 0.109 4.429 4.320 0.000 0.000 0.281 145 K C -1.856 174.580 176.600 -0.273 0.000 1.031 145 K CA -0.978 55.120 56.287 -0.315 0.000 1.019 145 K CB 0.474 32.960 32.500 -0.024 0.000 0.918 145 K HN 0.220 nan 8.250 nan 0.000 0.476 146 P HA 0.011 nan 4.420 nan 0.000 0.264 146 P C -0.600 176.662 177.300 -0.062 0.000 1.229 146 P CA 0.034 63.053 63.100 -0.136 0.000 0.780 146 P CB 0.752 32.412 31.700 -0.066 0.000 0.808 147 R N 2.196 122.656 120.500 -0.066 0.000 2.282 147 R HA 0.117 4.457 4.340 0.000 0.000 0.195 147 R C 1.340 177.625 176.300 -0.024 0.000 0.909 147 R CA 0.015 56.092 56.100 -0.038 0.000 1.039 147 R CB -0.110 30.164 30.300 -0.044 0.000 1.015 147 R HN 0.495 nan 8.270 nan 0.000 0.513 148 G N 2.095 110.878 108.800 -0.028 0.000 2.225 148 G HA2 -0.092 3.868 3.960 0.000 0.000 0.245 148 G HA3 -0.092 3.868 3.960 0.000 0.000 0.245 148 G C 0.814 175.710 174.900 -0.007 0.000 1.249 148 G CA -0.274 44.815 45.100 -0.018 0.000 0.919 148 G HN 0.116 nan 8.290 nan 0.000 0.486 149 Q N 1.766 121.563 119.800 -0.005 0.000 2.197 149 Q HA -0.122 4.218 4.340 0.000 0.000 0.207 149 Q C 2.402 178.405 176.000 0.004 0.000 0.984 149 Q CA 1.230 57.034 55.803 0.001 0.000 0.869 149 Q CB -0.109 28.629 28.738 0.000 0.000 0.906 149 Q HN 0.746 nan 8.270 nan 0.000 0.426 150 L N 0.161 121.385 121.223 0.002 0.000 2.585 150 L HA 0.149 4.489 4.340 0.000 0.000 0.226 150 L C 1.018 177.893 176.870 0.007 0.000 1.113 150 L CA -0.360 54.483 54.840 0.004 0.000 0.876 150 L CB 0.157 42.217 42.059 0.001 0.000 1.072 150 L HN -0.096 nan 8.230 nan 0.000 0.468 151 S N 1.059 116.762 115.700 0.004 0.000 2.784 151 S HA -0.086 4.384 4.470 0.000 0.000 0.322 151 S C 1.475 176.088 174.600 0.021 0.000 1.234 151 S CA -0.213 57.992 58.200 0.007 0.000 1.064 151 S CB 0.334 63.535 63.200 0.002 0.000 0.787 151 S HN 0.164 nan 8.310 nan 0.000 0.506 152 K N 4.333 124.747 120.400 0.024 0.000 2.097 152 K HA -0.142 4.178 4.320 0.000 0.000 0.206 152 K C 2.081 178.711 176.600 0.051 0.000 1.049 152 K CA 1.487 57.794 56.287 0.034 0.000 0.933 152 K CB -0.510 32.010 32.500 0.032 0.000 0.717 152 K HN 0.829 nan 8.250 nan 0.000 0.442 153 Q N 1.031 120.867 119.800 0.060 0.000 2.016 153 Q HA -0.132 4.208 4.340 0.000 0.000 0.200 153 Q C 2.321 178.379 176.000 0.097 0.000 0.978 153 Q CA 1.247 57.106 55.803 0.092 0.000 0.833 153 Q CB -0.028 28.777 28.738 0.112 0.000 0.895 153 Q HN 0.199 nan 8.270 nan 0.000 0.427 154 R N 0.276 120.820 120.500 0.074 0.000 2.133 154 R HA -0.179 4.161 4.340 0.000 0.000 0.247 154 R C 1.849 178.190 176.300 0.069 0.000 1.151 154 R CA 1.750 57.894 56.100 0.072 0.000 0.971 154 R CB -0.080 30.244 30.300 0.040 0.000 0.866 154 R HN 0.221 nan 8.270 nan 0.000 0.447 155 R N -1.025 119.509 120.500 0.057 0.000 2.307 155 R HA 0.039 4.379 4.340 0.000 0.000 0.199 155 R C 1.019 177.354 176.300 0.058 0.000 1.000 155 R CA 0.598 56.728 56.100 0.050 0.000 1.023 155 R CB 0.255 30.577 30.300 0.038 0.000 0.908 155 R HN 0.561 nan 8.270 nan 0.000 0.473 156 G N 1.358 110.202 108.800 0.073 0.000 2.136 156 G HA2 -0.269 3.691 3.960 0.000 0.000 0.242 156 G HA3 -0.269 3.691 3.960 0.000 0.000 0.242 156 G C 0.167 175.106 174.900 0.065 0.000 0.989 156 G CA -0.359 44.789 45.100 0.079 0.000 0.682 156 G HN 0.247 nan 8.290 nan 0.000 0.522 157 I N 1.127 121.732 120.570 0.057 0.000 2.662 157 I HA 0.062 4.232 4.170 0.000 0.000 0.285 157 I C 1.302 177.448 176.117 0.048 0.000 1.161 157 I CA 0.105 61.432 61.300 0.046 0.000 1.415 157 I CB 0.677 38.701 38.000 0.040 0.000 1.385 157 I HN 0.116 nan 8.210 nan 0.000 0.552 158 K N 5.696 126.120 120.400 0.041 0.000 2.472 158 K HA 0.077 4.397 4.320 0.000 0.000 0.280 158 K C 0.954 177.573 176.600 0.032 0.000 1.028 158 K CA 1.081 57.390 56.287 0.037 0.000 1.045 158 K CB 0.216 32.733 32.500 0.029 0.000 0.902 158 K HN 0.955 nan 8.250 nan 0.000 0.478 159 G N 4.128 112.947 108.800 0.031 0.000 2.259 159 G HA2 -0.174 3.786 3.960 0.000 0.000 0.217 159 G HA3 -0.174 3.786 3.960 0.000 0.000 0.217 159 G C 0.638 175.558 174.900 0.032 0.000 1.001 159 G CA -0.241 44.873 45.100 0.023 0.000 0.627 159 G HN 0.586 nan 8.290 nan 0.000 0.501 160 K N 1.487 121.917 120.400 0.050 0.000 2.444 160 K HA 0.451 4.771 4.320 0.000 0.000 0.193 160 K C 1.183 177.838 176.600 0.091 0.000 1.024 160 K CA 0.994 57.322 56.287 0.069 0.000 1.077 160 K CB -0.030 32.513 32.500 0.071 0.000 0.833 160 K HN 1.776 nan 8.250 nan 0.000 0.517 161 G N 1.528 110.372 108.800 0.073 0.000 2.697 161 G HA2 -0.148 3.812 3.960 0.000 0.000 0.686 161 G HA3 -0.148 3.812 3.960 0.000 0.000 0.686 161 G C -1.242 173.717 174.900 0.099 0.000 1.179 161 G CA -0.957 44.189 45.100 0.077 0.000 0.765 161 G HN 0.067 nan 8.290 nan 0.000 0.649 162 D N 0.261 120.673 120.400 0.019 0.000 2.372 162 D HA 0.479 5.119 4.640 0.000 0.000 0.243 162 D C 0.517 176.923 176.300 0.177 0.000 1.121 162 D CA 0.709 54.736 54.000 0.044 0.000 0.898 162 D CB 1.478 42.152 40.800 -0.209 0.000 1.202 162 D HN 0.361 nan 8.370 nan 0.000 0.428 163 T N 0.993 115.675 114.554 0.213 0.000 2.829 163 T HA 0.222 4.572 4.350 0.000 0.000 0.282 163 T C 0.034 174.692 174.700 -0.071 0.000 0.990 163 T CA -0.658 61.567 62.100 0.208 0.000 1.028 163 T CB 0.985 70.006 68.868 0.255 0.000 0.951 163 T HN -0.006 nan 8.240 nan 0.000 0.460 164 V N 5.897 125.509 119.914 -0.504 0.000 2.475 164 V HA 0.128 4.248 4.120 0.000 0.000 0.292 164 V C 0.527 176.462 176.094 -0.265 0.000 1.003 164 V CA 0.813 62.613 62.300 -0.834 0.000 1.120 164 V CB -0.187 31.023 31.823 -1.022 0.000 0.937 164 V HN 0.835 nan 8.190 nan 0.000 0.476 165 E N 2.684 122.810 120.200 -0.123 0.000 2.367 165 E HA 0.578 4.928 4.350 0.000 0.000 0.273 165 E C 0.580 177.244 176.600 0.106 0.000 0.903 165 E CA -0.397 56.055 56.400 0.087 0.000 0.764 165 E CB 2.020 31.867 29.700 0.245 0.000 1.252 165 E HN 0.529 nan 8.360 nan 0.000 0.446 166 A N 1.446 124.300 122.820 0.057 0.000 2.070 166 A HA -0.064 4.256 4.320 0.000 0.000 0.220 166 A C 1.838 179.455 177.584 0.055 0.000 1.159 166 A CA 1.675 53.735 52.037 0.039 0.000 0.656 166 A CB -0.724 18.285 19.000 0.016 0.000 0.800 166 A HN 0.704 nan 8.150 nan 0.000 0.453 167 G N -1.750 107.081 108.800 0.052 0.000 2.535 167 G HA2 -0.105 3.855 3.960 0.000 0.000 0.218 167 G HA3 -0.105 3.855 3.960 0.000 0.000 0.218 167 G C 0.953 175.772 174.900 -0.136 0.000 1.122 167 G CA 0.717 45.779 45.100 -0.063 0.000 0.769 167 G HN 0.493 nan 8.290 nan 0.000 0.549 168 F N 0.462 120.416 119.950 0.007 0.000 2.765 168 F HA 0.351 4.878 4.527 0.000 0.000 0.302 168 F C 1.487 177.298 175.800 0.018 0.000 1.111 168 F CA -0.479 57.547 58.000 0.044 0.000 1.359 168 F CB 0.270 39.347 39.000 0.129 0.000 1.097 168 F HN -0.187 nan 8.300 nan 0.000 0.577 169 R N 1.198 121.774 120.500 0.127 0.000 2.756 169 R HA 0.075 4.415 4.340 0.000 0.000 0.264 169 R C 0.720 177.055 176.300 0.058 0.000 1.026 169 R CA 0.137 56.279 56.100 0.070 0.000 1.121 169 R CB 0.371 30.690 30.300 0.032 0.000 0.999 169 R HN 0.202 nan 8.270 nan 0.000 0.449 170 S N 2.113 117.843 115.700 0.050 0.000 2.632 170 S HA 0.425 4.895 4.470 0.000 0.000 0.267 170 S C -2.360 172.256 174.600 0.026 0.000 1.276 170 S CA -1.387 56.838 58.200 0.041 0.000 0.998 170 S CB 0.913 64.138 63.200 0.043 0.000 0.953 170 S HN 0.281 nan 8.310 nan 0.000 0.547 171 P HA 0.168 nan 4.420 nan 0.000 0.264 171 P C 0.809 178.119 177.300 0.016 0.000 1.193 171 P CA -0.018 63.091 63.100 0.015 0.000 0.763 171 P CB 0.115 31.823 31.700 0.013 0.000 0.810 172 T N 2.924 117.485 114.554 0.012 0.000 2.592 172 T HA -0.313 4.037 4.350 0.000 0.000 0.267 172 T C 1.798 176.507 174.700 0.015 0.000 1.060 172 T CA 2.346 64.454 62.100 0.013 0.000 1.167 172 T CB -0.803 68.071 68.868 0.010 0.000 0.863 172 T HN 0.515 nan 8.240 nan 0.000 0.431 173 A N 0.577 123.405 122.820 0.013 0.000 2.009 173 A HA -0.123 4.197 4.320 0.000 0.000 0.222 173 A C 2.408 180.003 177.584 0.017 0.000 1.175 173 A CA 2.340 54.385 52.037 0.013 0.000 0.651 173 A CB -0.717 18.288 19.000 0.009 0.000 0.815 173 A HN 0.653 nan 8.150 nan 0.000 0.459 174 V N -4.443 115.483 119.914 0.021 0.000 3.502 174 V HA 0.300 4.420 4.120 0.000 0.000 0.288 174 V C 0.818 176.933 176.094 0.034 0.000 1.461 174 V CA 0.175 62.491 62.300 0.027 0.000 1.029 174 V CB -0.747 31.091 31.823 0.025 0.000 0.843 174 V HN 0.436 nan 8.190 nan 0.000 0.438 175 R N 1.743 122.261 120.500 0.030 0.000 2.501 175 R HA 0.284 4.624 4.340 0.000 0.000 0.319 175 R C 1.388 177.709 176.300 0.036 0.000 0.913 175 R CA 1.545 57.664 56.100 0.031 0.000 1.104 175 R CB -0.331 29.984 30.300 0.025 0.000 0.901 175 R HN 0.932 nan 8.270 nan 0.000 0.407 176 G N 3.239 112.063 108.800 0.039 0.000 2.213 176 G HA2 -0.280 3.680 3.960 0.000 0.000 0.236 176 G HA3 -0.280 3.680 3.960 0.000 0.000 0.236 176 G C -0.060 174.879 174.900 0.065 0.000 0.991 176 G CA 0.076 45.203 45.100 0.045 0.000 0.629 176 G HN 0.582 nan 8.290 nan 0.000 0.517 177 K N 1.162 121.604 120.400 0.071 0.000 2.382 177 K HA 0.219 4.539 4.320 0.000 0.000 0.275 177 K C 0.702 177.382 176.600 0.133 0.000 1.009 177 K CA -0.514 55.836 56.287 0.105 0.000 0.970 177 K CB 0.382 32.932 32.500 0.083 0.000 0.934 177 K HN 0.425 nan 8.250 nan 0.000 0.479 178 H N 4.584 123.700 119.070 0.078 0.000 2.757 178 H HA 0.012 4.568 4.556 0.000 0.000 0.370 178 H C -1.655 173.711 175.328 0.063 0.000 1.172 178 H CA -1.362 54.735 56.048 0.081 0.000 1.426 178 H CB 1.059 30.894 29.762 0.122 0.000 1.438 178 H HN 0.419 nan 8.280 nan 0.000 0.612 179 P HA -0.177 nan 4.420 nan 0.000 0.219 179 P C 1.380 178.782 177.300 0.170 0.000 1.146 179 P CA 1.822 64.952 63.100 0.051 0.000 0.808 179 P CB 0.021 31.691 31.700 -0.050 0.000 0.779 180 S N -1.249 114.717 115.700 0.443 0.000 2.442 180 S HA 0.059 4.529 4.470 0.000 0.000 0.236 180 S C 1.833 176.401 174.600 -0.052 0.000 1.007 180 S CA 1.362 59.656 58.200 0.157 0.000 0.965 180 S CB -1.225 62.061 63.200 0.142 0.000 0.773 180 S HN 0.345 nan 8.310 nan 0.000 0.504 181 G N -0.192 108.623 108.800 0.025 0.000 2.253 181 G HA2 -0.165 3.795 3.960 0.000 0.000 0.209 181 G HA3 -0.165 3.795 3.960 0.000 0.000 0.209 181 G C 0.024 174.900 174.900 -0.041 0.000 0.997 181 G CA -0.286 44.772 45.100 -0.070 0.000 0.640 181 G HN 0.495 nan 8.290 nan 0.000 0.496 182 F N 2.020 121.983 119.950 0.022 0.000 2.506 182 F HA 0.441 4.968 4.527 0.000 0.000 0.351 182 F C 0.940 176.756 175.800 0.026 0.000 1.136 182 F CA -0.251 57.744 58.000 -0.009 0.000 1.298 182 F CB 0.631 39.578 39.000 -0.089 0.000 1.145 182 F HN -0.081 nan 8.300 nan 0.000 0.593 183 E N 2.697 123.055 120.200 0.265 0.000 2.227 183 E HA 0.165 4.515 4.350 0.000 0.000 0.282 183 E C -0.504 176.155 176.600 0.099 0.000 1.015 183 E CA -0.352 56.136 56.400 0.146 0.000 0.823 183 E CB 1.240 31.002 29.700 0.102 0.000 1.081 183 E HN 0.578 nan 8.360 nan 0.000 0.396 184 E N 0.932 121.179 120.200 0.078 0.000 2.319 184 E HA 0.385 4.735 4.350 0.000 0.000 0.268 184 E C -0.631 175.969 176.600 0.001 0.000 1.050 184 E CA -0.657 55.759 56.400 0.027 0.000 0.878 184 E CB 1.665 31.398 29.700 0.054 0.000 1.066 184 E HN 0.086 nan 8.360 nan 0.000 0.406 185 V N 2.579 122.472 119.914 -0.035 0.000 2.482 185 V HA 0.234 4.354 4.120 0.000 0.000 0.295 185 V C -0.255 175.802 176.094 -0.063 0.000 1.026 185 V CA -0.847 61.430 62.300 -0.038 0.000 0.856 185 V CB 1.530 33.326 31.823 -0.045 0.000 1.001 185 V HN 0.557 nan 8.190 nan 0.000 0.424 186 R N 3.165 123.628 120.500 -0.060 0.000 2.370 186 R HA 0.502 4.842 4.340 0.000 0.000 0.309 186 R C -0.857 175.327 176.300 -0.193 0.000 1.059 186 R CA 0.197 56.222 56.100 -0.125 0.000 0.981 186 R CB 1.054 31.304 30.300 -0.085 0.000 0.972 186 R HN 0.557 nan 8.270 nan 0.000 0.437 187 V N 5.884 125.635 119.914 -0.272 0.000 2.540 187 V HA 0.324 4.444 4.120 0.000 0.000 0.302 187 V C -0.221 175.662 176.094 -0.351 0.000 1.035 187 V CA -0.353 61.806 62.300 -0.235 0.000 0.873 187 V CB 1.721 33.472 31.823 -0.120 0.000 0.992 187 V HN 0.994 nan 8.190 nan 0.000 0.428 188 H N 5.685 124.750 119.070 -0.008 0.000 2.729 188 H HA 0.285 4.842 4.556 0.000 0.000 0.263 188 H C 0.499 175.823 175.328 -0.007 0.000 0.961 188 H CA 0.682 56.726 56.048 -0.005 0.000 1.217 188 H CB 0.733 30.493 29.762 -0.003 0.000 1.447 188 H HN 0.830 nan 8.280 nan 0.000 0.496 189 N N -0.981 117.772 118.700 0.089 0.000 3.243 189 N HA 0.073 4.813 4.740 0.000 0.000 0.280 189 N C 0.422 175.943 175.510 0.018 0.000 1.545 189 N CA -0.502 52.577 53.050 0.048 0.000 0.854 189 N CB 1.822 40.340 38.487 0.052 0.000 1.612 189 N HN -0.274 nan 8.380 nan 0.000 0.577 190 V N 0.360 120.280 119.914 0.010 0.000 2.515 190 V HA -0.164 3.956 4.120 0.000 0.000 0.250 190 V C 1.423 177.517 176.094 -0.000 0.000 1.058 190 V CA 1.636 63.936 62.300 -0.001 0.000 1.064 190 V CB -0.756 31.065 31.823 -0.003 0.000 0.675 190 V HN 0.638 nan 8.190 nan 0.000 0.461 191 D N 0.126 120.531 120.400 0.008 0.000 2.264 191 D HA -0.135 4.505 4.640 0.000 0.000 0.208 191 D C 1.775 178.080 176.300 0.009 0.000 0.966 191 D CA 0.957 54.961 54.000 0.007 0.000 0.864 191 D CB -0.191 40.616 40.800 0.011 0.000 0.933 191 D HN 0.432 nan 8.370 nan 0.000 0.499 192 D N 0.147 120.555 120.400 0.014 0.000 2.264 192 D HA -0.051 4.589 4.640 0.000 0.000 0.208 192 D C 2.142 178.437 176.300 -0.009 0.000 0.966 192 D CA 0.170 54.177 54.000 0.012 0.000 0.864 192 D CB 0.068 40.880 40.800 0.020 0.000 0.933 192 D HN 0.300 nan 8.370 nan 0.000 0.499 193 L N 0.510 121.722 121.223 -0.017 0.000 2.376 193 L HA -0.050 4.290 4.340 0.000 0.000 0.219 193 L C 0.897 177.754 176.870 -0.022 0.000 1.133 193 L CA 0.126 54.949 54.840 -0.029 0.000 0.816 193 L CB -0.234 41.806 42.059 -0.032 0.000 0.933 193 L HN -0.144 nan 8.230 nan 0.000 0.449 194 E N 0.900 121.092 120.200 -0.012 0.000 2.383 194 E HA 0.202 4.553 4.350 0.000 0.000 0.257 194 E C 0.954 177.550 176.600 -0.007 0.000 1.079 194 E CA 0.911 57.306 56.400 -0.008 0.000 0.934 194 E CB 0.053 29.751 29.700 -0.003 0.000 0.978 194 E HN 0.317 nan 8.360 nan 0.000 0.462 195 G N 2.831 111.626 108.800 -0.009 0.000 2.195 195 G HA2 -0.237 3.723 3.960 0.000 0.000 0.224 195 G HA3 -0.237 3.723 3.960 0.000 0.000 0.224 195 G C 0.057 174.952 174.900 -0.009 0.000 0.990 195 G CA -0.086 45.010 45.100 -0.006 0.000 0.639 195 G HN 0.550 nan 8.290 nan 0.000 0.514 196 V N 1.772 121.675 119.914 -0.018 0.000 2.572 196 V HA 0.429 4.549 4.120 0.000 0.000 0.291 196 V C 0.385 176.465 176.094 -0.023 0.000 1.039 196 V CA 0.528 62.812 62.300 -0.027 0.000 1.055 196 V CB 1.622 33.416 31.823 -0.049 0.000 0.969 196 V HN 0.411 nan 8.190 nan 0.000 0.482 197 D N 3.910 124.302 120.400 -0.012 0.000 2.485 197 D HA 0.296 4.936 4.640 0.000 0.000 0.221 197 D C 1.340 177.644 176.300 0.007 0.000 1.112 197 D CA -0.042 53.960 54.000 0.003 0.000 0.911 197 D CB 1.007 41.819 40.800 0.020 0.000 1.019 197 D HN 0.577 nan 8.370 nan 0.000 0.516 198 G N 3.058 111.850 108.800 -0.015 0.000 2.601 198 G HA2 -0.253 3.707 3.960 0.000 0.000 0.214 198 G HA3 -0.253 3.707 3.960 0.000 0.000 0.214 198 G C 1.026 175.980 174.900 0.090 0.000 1.132 198 G CA 0.348 45.431 45.100 -0.029 0.000 0.761 198 G HN 0.474 nan 8.290 nan 0.000 0.550 199 D N -0.733 119.739 120.400 0.120 0.000 2.277 199 D HA 0.024 4.664 4.640 0.000 0.000 0.209 199 D C 2.381 178.831 176.300 0.250 0.000 0.970 199 D CA 0.933 55.035 54.000 0.169 0.000 0.874 199 D CB 0.176 41.025 40.800 0.081 0.000 0.982 199 D HN 0.202 nan 8.370 nan 0.000 0.504 200 T N 0.503 115.181 114.554 0.208 0.000 3.046 200 T HA 0.091 4.441 4.350 0.000 0.000 0.242 200 T C 0.517 175.422 174.700 0.341 0.000 1.018 200 T CA 0.249 62.477 62.100 0.213 0.000 1.131 200 T CB 0.719 69.651 68.868 0.106 0.000 0.904 200 T HN 0.070 nan 8.240 nan 0.000 0.459 201 E N 0.700 120.997 120.200 0.163 0.000 2.207 201 E HA 0.705 5.055 4.350 0.000 0.000 0.270 201 E C -0.946 175.437 176.600 -0.361 0.000 0.927 201 E CA -0.816 55.592 56.400 0.013 0.000 0.799 201 E CB 2.028 31.718 29.700 -0.017 0.000 1.172 201 E HN 0.278 nan 8.360 nan 0.000 0.404 202 A N 1.862 124.366 122.820 -0.527 0.000 2.330 202 A HA 0.637 4.957 4.320 0.000 0.000 0.329 202 A C -0.880 176.502 177.584 -0.336 0.000 1.135 202 A CA -0.678 50.915 52.037 -0.741 0.000 0.817 202 A CB 1.606 20.016 19.000 -0.984 0.000 1.269 202 A HN 0.395 nan 8.150 nan 0.000 0.469 203 V N 0.777 120.525 119.914 -0.277 0.000 2.667 203 V HA 0.666 4.786 4.120 0.000 0.000 0.308 203 V C -0.129 175.885 176.094 -0.133 0.000 1.048 203 V CA -0.681 61.517 62.300 -0.170 0.000 0.928 203 V CB 1.715 33.452 31.823 -0.144 0.000 1.004 203 V HN 0.917 nan 8.190 nan 0.000 0.444 204 R N 5.148 125.587 120.500 -0.103 0.000 2.435 204 R HA 0.548 4.888 4.340 0.000 0.000 0.308 204 R C -1.132 175.107 176.300 -0.103 0.000 0.975 204 R CA -0.569 55.485 56.100 -0.078 0.000 0.867 204 R CB 1.141 31.415 30.300 -0.042 0.000 1.171 204 R HN 0.707 nan 8.270 nan 0.000 0.470 205 I N 4.336 124.853 120.570 -0.087 0.000 2.396 205 I HA 0.177 4.347 4.170 0.000 0.000 0.289 205 I C 0.916 176.977 176.117 -0.095 0.000 1.056 205 I CA -0.233 61.006 61.300 -0.101 0.000 1.365 205 I CB 1.331 39.295 38.000 -0.060 0.000 1.407 205 I HN 0.725 nan 8.210 nan 0.000 0.509 206 A N 4.875 127.595 122.820 -0.167 0.000 2.613 206 A HA -0.015 4.305 4.320 0.000 0.000 0.230 206 A C 1.528 179.110 177.584 -0.004 0.000 1.051 206 A CA 0.593 52.578 52.037 -0.086 0.000 0.754 206 A CB 0.142 19.114 19.000 -0.047 0.000 0.979 206 A HN 0.935 nan 8.150 nan 0.000 0.510 207 S N 1.738 117.449 115.700 0.019 0.000 2.402 207 S HA -0.166 4.304 4.470 0.000 0.000 0.229 207 S C 1.606 176.227 174.600 0.035 0.000 1.021 207 S CA 1.386 59.602 58.200 0.025 0.000 0.974 207 S CB -0.313 62.903 63.200 0.027 0.000 0.800 207 S HN 0.750 nan 8.310 nan 0.000 0.484 208 K N 0.983 121.414 120.400 0.053 0.000 2.103 208 K HA 0.013 4.333 4.320 0.000 0.000 0.207 208 K C 0.266 176.895 176.600 0.049 0.000 1.048 208 K CA 0.826 57.145 56.287 0.053 0.000 0.930 208 K CB -0.656 31.885 32.500 0.068 0.000 0.716 208 K HN 0.269 nan 8.250 nan 0.000 0.444 209 V N 1.872 121.821 119.914 0.058 0.000 2.644 209 V HA -0.053 4.067 4.120 0.000 0.000 0.305 209 V C 1.014 177.125 176.094 0.028 0.000 1.053 209 V CA 0.229 62.556 62.300 0.045 0.000 1.186 209 V CB 0.512 32.357 31.823 0.036 0.000 0.895 209 V HN 0.322 nan 8.190 nan 0.000 0.490 210 G N 2.912 111.726 108.800 0.024 0.000 2.528 210 G HA2 0.486 4.446 3.960 0.000 0.000 0.289 210 G HA3 0.486 4.446 3.960 0.000 0.000 0.289 210 G C 1.026 175.935 174.900 0.014 0.000 1.192 210 G CA -0.096 45.015 45.100 0.018 0.000 0.921 210 G HN 1.018 nan 8.290 nan 0.000 0.512 211 A N 0.335 123.164 122.820 0.014 0.000 1.884 211 A HA -0.202 4.118 4.320 0.000 0.000 0.219 211 A C 2.357 179.946 177.584 0.008 0.000 1.197 211 A CA 2.271 54.315 52.037 0.012 0.000 0.637 211 A CB -0.663 18.345 19.000 0.013 0.000 0.827 211 A HN 0.728 nan 8.150 nan 0.000 0.450 212 R N -0.293 120.212 120.500 0.007 0.000 2.103 212 R HA -0.219 4.121 4.340 0.000 0.000 0.234 212 R C 2.333 178.635 176.300 0.004 0.000 1.132 212 R CA 2.253 58.356 56.100 0.005 0.000 0.925 212 R CB -0.394 29.909 30.300 0.006 0.000 0.842 212 R HN 0.523 nan 8.270 nan 0.000 0.430 213 K N 0.046 120.450 120.400 0.007 0.000 2.209 213 K HA -0.142 4.178 4.320 0.000 0.000 0.204 213 K C 2.257 178.858 176.600 0.002 0.000 1.048 213 K CA 1.228 57.519 56.287 0.006 0.000 0.940 213 K CB 0.044 32.551 32.500 0.013 0.000 0.729 213 K HN 0.202 nan 8.250 nan 0.000 0.451 214 R N 0.452 120.953 120.500 0.002 0.000 2.070 214 R HA -0.163 4.177 4.340 0.000 0.000 0.233 214 R C 2.285 178.578 176.300 -0.012 0.000 1.137 214 R CA 1.882 57.979 56.100 -0.005 0.000 0.945 214 R CB -0.266 30.034 30.300 -0.001 0.000 0.845 214 R HN 0.349 nan 8.270 nan 0.000 0.430 215 E N 0.752 120.946 120.200 -0.009 0.000 2.086 215 E HA -0.280 4.070 4.350 0.000 0.000 0.200 215 E C 1.995 178.585 176.600 -0.016 0.000 1.012 215 E CA 1.570 57.962 56.400 -0.013 0.000 0.812 215 E CB 0.078 29.773 29.700 -0.008 0.000 0.743 215 E HN 0.242 nan 8.360 nan 0.000 0.453 216 R N 0.122 120.615 120.500 -0.012 0.000 2.075 216 R HA -0.137 4.203 4.340 0.000 0.000 0.230 216 R C 2.633 178.923 176.300 -0.018 0.000 1.140 216 R CA 1.852 57.945 56.100 -0.012 0.000 0.928 216 R CB -0.554 29.742 30.300 -0.007 0.000 0.834 216 R HN 0.278 nan 8.270 nan 0.000 0.429 217 I N 1.080 121.640 120.570 -0.018 0.000 2.087 217 I HA -0.368 3.802 4.170 0.000 0.000 0.240 217 I C 2.364 178.460 176.117 -0.035 0.000 1.054 217 I CA 1.658 62.943 61.300 -0.025 0.000 1.311 217 I CB -0.454 37.531 38.000 -0.025 0.000 1.024 217 I HN 0.316 nan 8.210 nan 0.000 0.402 218 E N 0.606 120.783 120.200 -0.037 0.000 2.035 218 E HA -0.325 4.025 4.350 0.000 0.000 0.204 218 E C 2.042 178.613 176.600 -0.047 0.000 1.025 218 E CA 2.198 58.569 56.400 -0.048 0.000 0.835 218 E CB -0.307 29.364 29.700 -0.049 0.000 0.764 218 E HN 0.675 nan 8.360 nan 0.000 0.457 219 E N 0.884 121.061 120.200 -0.038 0.000 2.118 219 E HA -0.263 4.087 4.350 0.000 0.000 0.195 219 E C 1.997 178.577 176.600 -0.033 0.000 0.992 219 E CA 1.492 57.871 56.400 -0.035 0.000 0.804 219 E CB -0.150 29.534 29.700 -0.027 0.000 0.741 219 E HN 0.104 nan 8.360 nan 0.000 0.458 220 E N 0.954 121.135 120.200 -0.030 0.000 2.153 220 E HA -0.106 4.244 4.350 0.000 0.000 0.194 220 E C 1.900 178.479 176.600 -0.035 0.000 0.988 220 E CA 1.403 57.786 56.400 -0.028 0.000 0.811 220 E CB -0.232 29.454 29.700 -0.023 0.000 0.746 220 E HN 0.432 nan 8.360 nan 0.000 0.466 221 A N 0.322 123.116 122.820 -0.044 0.000 1.929 221 A HA -0.131 4.189 4.320 0.000 0.000 0.216 221 A C 2.119 179.669 177.584 -0.057 0.000 1.176 221 A CA 1.387 53.390 52.037 -0.056 0.000 0.628 221 A CB -0.473 18.484 19.000 -0.071 0.000 0.816 221 A HN 0.352 nan 8.150 nan 0.000 0.444 222 E N -0.034 120.135 120.200 -0.052 0.000 2.153 222 E HA -0.221 4.129 4.350 0.000 0.000 0.194 222 E C 1.010 177.588 176.600 -0.036 0.000 0.988 222 E CA 1.292 57.663 56.400 -0.047 0.000 0.811 222 E CB -0.061 29.612 29.700 -0.045 0.000 0.746 222 E HN 0.530 nan 8.360 nan 0.000 0.466 223 D N 0.103 120.484 120.400 -0.032 0.000 2.144 223 D HA -0.108 4.532 4.640 0.000 0.000 0.200 223 D C 1.442 177.728 176.300 -0.023 0.000 0.978 223 D CA 1.234 55.219 54.000 -0.024 0.000 0.833 223 D CB -0.167 40.620 40.800 -0.021 0.000 0.961 223 D HN 0.235 nan 8.370 nan 0.000 0.470 224 A N -0.028 122.775 122.820 -0.028 0.000 2.259 224 A HA 0.402 4.722 4.320 0.000 0.000 0.208 224 A C 1.554 179.121 177.584 -0.029 0.000 1.201 224 A CA 0.800 52.821 52.037 -0.027 0.000 0.824 224 A CB -0.538 18.444 19.000 -0.030 0.000 0.838 224 A HN 0.220 nan 8.150 nan 0.000 0.485 225 G N -0.406 108.376 108.800 -0.030 0.000 2.246 225 G HA2 -0.234 3.726 3.960 0.000 0.000 0.273 225 G HA3 -0.234 3.726 3.960 0.000 0.000 0.273 225 G C -0.090 174.783 174.900 -0.046 0.000 1.055 225 G CA 0.542 45.626 45.100 -0.027 0.000 0.851 225 G HN 0.549 nan 8.290 nan 0.000 0.500 226 I N -0.283 120.242 120.570 -0.075 0.000 2.404 226 I HA 0.415 4.585 4.170 0.000 0.000 0.293 226 I C 0.774 176.794 176.117 -0.162 0.000 0.992 226 I CA -1.065 60.156 61.300 -0.132 0.000 1.149 226 I CB 1.623 39.545 38.000 -0.128 0.000 1.315 226 I HN 0.217 nan 8.210 nan 0.000 0.446 227 R N 5.114 125.463 120.500 -0.252 0.000 2.490 227 R HA 0.541 4.881 4.340 0.000 0.000 0.278 227 R C -1.360 174.793 176.300 -0.246 0.000 1.069 227 R CA -0.340 55.619 56.100 -0.235 0.000 1.080 227 R CB 1.230 31.363 30.300 -0.279 0.000 1.030 227 R HN 0.459 nan 8.270 nan 0.000 0.491 228 V N 6.733 126.545 119.914 -0.170 0.000 2.357 228 V HA 0.131 4.251 4.120 0.000 0.000 0.284 228 V C 1.200 177.225 176.094 -0.116 0.000 1.018 228 V CA -0.491 61.725 62.300 -0.141 0.000 0.841 228 V CB 1.580 33.341 31.823 -0.103 0.000 0.991 228 V HN 0.860 nan 8.190 nan 0.000 0.437 229 L N 3.572 124.725 121.223 -0.117 0.000 2.083 229 L HA -0.041 4.299 4.340 0.000 0.000 0.209 229 L C 1.193 178.070 176.870 0.013 0.000 1.083 229 L CA 1.083 55.886 54.840 -0.062 0.000 0.752 229 L CB -0.170 41.858 42.059 -0.052 0.000 0.899 229 L HN 0.843 nan 8.230 nan 0.000 0.433 230 N N 0.427 119.130 118.700 0.005 0.000 2.936 230 N HA 0.274 5.014 4.740 0.000 0.000 0.243 230 N C -2.806 172.718 175.510 0.025 0.000 1.149 230 N CA -1.333 51.742 53.050 0.041 0.000 0.914 230 N CB 0.558 39.065 38.487 0.033 0.000 1.179 230 N HN 0.077 nan 8.380 nan 0.000 0.502 231 P HA 0.244 nan 4.420 nan 0.000 0.281 231 P C -0.368 176.927 177.300 -0.009 0.000 1.264 231 P CA -0.139 62.929 63.100 -0.054 0.000 0.824 231 P CB 1.220 32.818 31.700 -0.172 0.000 1.092 232 T N 1.593 116.114 114.554 -0.054 0.000 2.856 232 T HA 0.275 4.625 4.350 0.000 0.000 0.292 232 T C -0.499 174.162 174.700 -0.064 0.000 0.980 232 T CA 0.381 62.492 62.100 0.019 0.000 1.091 232 T CB -0.181 68.687 68.868 0.001 0.000 0.936 232 T HN 0.176 nan 8.240 nan 0.000 0.503 233 Y N 1.966 122.266 120.300 -0.000 0.000 2.353 233 Y HA 0.498 5.048 4.550 0.000 0.000 0.340 233 Y C 0.159 176.059 175.900 0.001 0.000 0.972 233 Y CA -0.742 57.358 58.100 0.001 0.000 1.157 233 Y CB 0.902 39.364 38.460 0.003 0.000 1.157 233 Y HN 0.306 nan 8.280 nan 0.000 0.495 234 V N 2.928 122.888 119.914 0.078 0.000 2.769 234 V HA 0.366 4.486 4.120 0.000 0.000 0.312 234 V C -0.378 175.749 176.094 0.055 0.000 1.058 234 V CA -1.322 61.010 62.300 0.053 0.000 0.952 234 V CB 1.978 33.808 31.823 0.012 0.000 1.019 234 V HN 0.547 nan 8.190 nan 0.000 0.445 235 E N 1.446 121.672 120.200 0.044 0.000 2.316 235 E HA 0.516 4.866 4.350 0.000 0.000 0.275 235 E C -0.561 176.053 176.600 0.024 0.000 1.029 235 E CA 0.233 56.655 56.400 0.037 0.000 0.871 235 E CB 1.283 31.000 29.700 0.029 0.000 1.022 235 E HN 0.462 nan 8.360 nan 0.000 0.418 236 V N 0.000 119.928 119.914 0.023 0.000 2.409 236 V HA 0.000 4.120 4.120 0.000 0.000 0.244 236 V CA 0.000 62.308 62.300 0.014 0.000 1.235 236 V CB 0.000 31.828 31.823 0.009 0.000 1.184 236 V HN 0.000 nan 8.190 nan 0.000 0.556