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 1vq6_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 1.393 121.608 120.200 0.025 0.000 2.339 96 E HA 0.761 5.111 4.350 0.000 0.000 0.262 96 E C -0.988 175.643 176.600 0.051 0.000 0.934 96 E CA -1.089 55.332 56.400 0.035 0.000 0.802 96 E CB 1.535 31.255 29.700 0.034 0.000 1.275 96 E HN 0.156 nan 8.360 nan 0.000 0.427 97 L N 1.077 122.345 121.223 0.076 0.000 2.371 97 L HA 0.303 4.643 4.340 0.000 0.000 0.272 97 L C -0.124 176.837 176.870 0.152 0.000 1.124 97 L CA -0.173 54.747 54.840 0.132 0.000 0.816 97 L CB 0.799 42.964 42.059 0.177 0.000 1.129 97 L HN 0.585 nan 8.230 nan 0.000 0.448 98 Q N 2.107 121.979 119.800 0.119 0.000 2.281 98 Q HA 0.465 4.805 4.340 0.000 0.000 0.263 98 Q C -1.112 174.739 176.000 -0.248 0.000 0.989 98 Q CA -0.710 55.091 55.803 -0.005 0.000 0.852 98 Q CB 2.397 31.123 28.738 -0.020 0.000 1.337 98 Q HN 0.745 nan 8.270 nan 0.000 0.418 99 A N 2.551 125.007 122.820 -0.606 0.000 2.407 99 A HA 0.431 4.751 4.320 0.000 0.000 0.248 99 A C -0.004 177.348 177.584 -0.387 0.000 1.082 99 A CA -0.148 51.343 52.037 -0.910 0.000 0.785 99 A CB 0.405 18.704 19.000 -1.167 0.000 1.020 99 A HN 0.671 nan 8.150 nan 0.000 0.489 100 R N 0.610 120.933 120.500 -0.295 0.000 2.649 100 R HA 0.516 4.856 4.340 0.000 0.000 0.270 100 R C 0.916 177.129 176.300 -0.145 0.000 1.105 100 R CA 0.712 56.714 56.100 -0.164 0.000 1.193 100 R CB 0.228 30.457 30.300 -0.117 0.000 1.120 100 R HN 1.603 nan 8.270 nan 0.000 0.561 101 G N 0.119 108.859 108.800 -0.101 0.000 2.855 101 G HA2 -0.258 3.702 3.960 0.000 0.000 0.352 101 G HA3 -0.258 3.702 3.960 0.000 0.000 0.352 101 G C -0.346 174.510 174.900 -0.074 0.000 1.415 101 G CA -0.801 44.248 45.100 -0.086 0.000 0.871 101 G HN 0.485 nan 8.290 nan 0.000 0.543 102 L N 1.429 122.615 121.223 -0.062 0.000 2.391 102 L HA 0.198 4.538 4.340 0.000 0.000 0.249 102 L C 2.128 178.980 176.870 -0.031 0.000 1.308 102 L CA 0.142 54.960 54.840 -0.038 0.000 1.209 102 L CB -0.694 41.349 42.059 -0.028 0.000 1.401 102 L HN 0.696 nan 8.230 nan 0.000 0.416 103 T N -0.391 114.142 114.554 -0.036 0.000 2.720 103 T HA -0.130 4.220 4.350 0.000 0.000 0.268 103 T C 1.567 176.282 174.700 0.024 0.000 1.037 103 T CA 1.377 63.465 62.100 -0.019 0.000 1.144 103 T CB 0.021 68.869 68.868 -0.033 0.000 0.864 103 T HN 0.477 nan 8.240 nan 0.000 0.444 104 E N 1.097 121.312 120.200 0.026 0.000 2.502 104 E HA 0.094 4.444 4.350 0.000 0.000 0.194 104 E C 0.736 177.375 176.600 0.065 0.000 1.062 104 E CA 0.056 56.482 56.400 0.042 0.000 0.867 104 E CB -0.084 29.632 29.700 0.026 0.000 0.888 104 E HN 0.482 nan 8.360 nan 0.000 0.510 105 K N 1.267 121.720 120.400 0.089 0.000 2.485 105 K HA 0.036 4.356 4.320 0.000 0.000 0.277 105 K C -0.481 176.259 176.600 0.234 0.000 0.990 105 K CA 0.644 57.022 56.287 0.151 0.000 0.994 105 K CB 0.513 33.112 32.500 0.165 0.000 0.906 105 K HN -0.213 nan 8.250 nan 0.000 0.488 106 T N 6.011 120.631 114.554 0.111 0.000 2.886 106 T HA 0.369 4.719 4.350 0.000 0.000 0.292 106 T C -2.539 171.938 174.700 -0.373 0.000 1.012 106 T CA -1.258 60.746 62.100 -0.160 0.000 0.982 106 T CB 1.752 70.546 68.868 -0.124 0.000 1.018 106 T HN 0.581 nan 8.240 nan 0.000 0.451 107 P HA 0.240 nan 4.420 nan 0.000 0.273 107 P C -1.269 175.845 177.300 -0.310 0.000 1.250 107 P CA -0.383 62.267 63.100 -0.749 0.000 0.793 107 P CB 0.633 31.668 31.700 -1.108 0.000 1.011 108 D N 0.944 121.251 120.400 -0.154 0.000 2.381 108 D HA 0.397 5.037 4.640 0.000 0.000 0.235 108 D C -0.477 175.777 176.300 -0.077 0.000 1.068 108 D CA -0.409 53.536 54.000 -0.091 0.000 0.832 108 D CB 0.862 41.638 40.800 -0.041 0.000 1.101 108 D HN 0.229 nan 8.370 nan 0.000 0.515 109 L N 1.414 122.590 121.223 -0.079 0.000 2.346 109 L HA 0.359 4.700 4.340 0.000 0.000 0.276 109 L C 1.028 177.874 176.870 -0.039 0.000 1.006 109 L CA -1.049 53.757 54.840 -0.057 0.000 0.817 109 L CB 1.946 43.964 42.059 -0.068 0.000 1.272 109 L HN 0.476 nan 8.230 nan 0.000 0.421 110 S N 0.039 115.724 115.700 -0.026 0.000 2.580 110 S HA -0.006 4.464 4.470 0.000 0.000 0.261 110 S C 0.631 175.219 174.600 -0.021 0.000 1.366 110 S CA -0.399 57.790 58.200 -0.019 0.000 0.996 110 S CB 0.665 63.858 63.200 -0.012 0.000 0.902 110 S HN 0.651 nan 8.310 nan 0.000 0.566 111 D N 0.670 121.059 120.400 -0.017 0.000 2.117 111 D HA -0.122 4.518 4.640 0.000 0.000 0.197 111 D C 1.804 178.094 176.300 -0.015 0.000 0.987 111 D CA 1.642 55.631 54.000 -0.017 0.000 0.829 111 D CB -0.371 40.420 40.800 -0.014 0.000 0.961 111 D HN 0.773 nan 8.370 nan 0.000 0.460 112 E N 1.270 121.463 120.200 -0.011 0.000 2.085 112 E HA -0.173 4.177 4.350 0.000 0.000 0.194 112 E C 1.352 177.946 176.600 -0.009 0.000 0.994 112 E CA 1.319 57.714 56.400 -0.009 0.000 0.801 112 E CB -0.129 29.567 29.700 -0.006 0.000 0.743 112 E HN 0.081 nan 8.360 nan 0.000 0.453 113 D N -0.705 119.688 120.400 -0.011 0.000 2.178 113 D HA -0.045 4.595 4.640 0.000 0.000 0.202 113 D C 1.577 177.867 176.300 -0.016 0.000 0.974 113 D CA 1.358 55.352 54.000 -0.010 0.000 0.841 113 D CB -0.263 40.530 40.800 -0.012 0.000 0.953 113 D HN 0.317 nan 8.370 nan 0.000 0.478 114 A N 0.180 122.986 122.820 -0.023 0.000 2.016 114 A HA -0.070 4.250 4.320 0.000 0.000 0.217 114 A C 2.099 179.670 177.584 -0.022 0.000 1.162 114 A CA 0.886 52.905 52.037 -0.031 0.000 0.662 114 A CB -0.249 18.728 19.000 -0.039 0.000 0.812 114 A HN 0.082 nan 8.150 nan 0.000 0.450 115 R N -0.067 120.424 120.500 -0.014 0.000 2.061 115 R HA -0.017 4.323 4.340 0.000 0.000 0.230 115 R C 1.937 178.236 176.300 -0.001 0.000 1.140 115 R CA 1.492 57.587 56.100 -0.008 0.000 0.940 115 R CB -0.448 29.848 30.300 -0.007 0.000 0.839 115 R HN 0.470 nan 8.270 nan 0.000 0.429 116 L N 0.933 122.156 121.223 0.000 0.000 2.043 116 L HA -0.237 4.103 4.340 0.000 0.000 0.212 116 L C 2.634 179.513 176.870 0.014 0.000 1.075 116 L CA 1.072 55.916 54.840 0.007 0.000 0.752 116 L CB -0.614 41.448 42.059 0.006 0.000 0.891 116 L HN 0.310 nan 8.230 nan 0.000 0.432 117 L N -0.322 120.905 121.223 0.008 0.000 1.989 117 L HA -0.236 4.104 4.340 0.000 0.000 0.211 117 L C 2.555 179.441 176.870 0.028 0.000 1.071 117 L CA 2.095 56.943 54.840 0.014 0.000 0.749 117 L CB -0.561 41.494 42.059 -0.007 0.000 0.890 117 L HN 0.139 nan 8.230 nan 0.000 0.431 118 T N -1.032 113.527 114.554 0.009 0.000 2.803 118 T HA -0.266 4.084 4.350 0.000 0.000 0.269 118 T C 1.722 176.463 174.700 0.068 0.000 1.052 118 T CA 1.612 63.725 62.100 0.021 0.000 1.136 118 T CB -0.152 68.712 68.868 -0.005 0.000 0.864 118 T HN 0.474 nan 8.240 nan 0.000 0.467 119 Q N 0.791 120.617 119.800 0.044 0.000 1.993 119 Q HA -0.115 4.225 4.340 0.000 0.000 0.202 119 Q C 2.538 178.568 176.000 0.051 0.000 0.984 119 Q CA 1.298 57.125 55.803 0.039 0.000 0.837 119 Q CB -0.102 28.648 28.738 0.020 0.000 0.902 119 Q HN 0.359 nan 8.270 nan 0.000 0.423 120 R N -0.377 120.155 120.500 0.053 0.000 2.113 120 R HA -0.252 4.088 4.340 0.000 0.000 0.244 120 R C 2.489 178.828 176.300 0.065 0.000 1.142 120 R CA 1.978 58.109 56.100 0.052 0.000 0.953 120 R CB -0.573 29.758 30.300 0.052 0.000 0.860 120 R HN 0.526 nan 8.270 nan 0.000 0.438 121 H N 0.177 119.244 119.070 -0.006 0.000 2.421 121 H HA -0.107 4.449 4.556 0.000 0.000 0.298 121 H C 2.054 177.376 175.328 -0.009 0.000 1.087 121 H CA 1.727 57.769 56.048 -0.009 0.000 1.330 121 H CB 0.060 29.815 29.762 -0.011 0.000 1.388 121 H HN 0.216 nan 8.280 nan 0.000 0.526 122 R N 0.309 120.840 120.500 0.053 0.000 2.062 122 R HA -0.045 4.295 4.340 0.000 0.000 0.226 122 R C 2.375 178.646 176.300 -0.048 0.000 1.125 122 R CA 1.154 57.254 56.100 -0.002 0.000 0.966 122 R CB -0.039 30.294 30.300 0.054 0.000 0.861 122 R HN 0.165 nan 8.270 nan 0.000 0.433 123 V N 0.829 120.731 119.914 -0.021 0.000 2.427 123 V HA -0.023 4.097 4.120 0.000 0.000 0.248 123 V C 1.605 177.680 176.094 -0.032 0.000 1.051 123 V CA 1.319 63.606 62.300 -0.022 0.000 1.048 123 V CB -1.094 30.726 31.823 -0.006 0.000 0.666 123 V HN 0.781 nan 8.190 nan 0.000 0.456 124 G N 1.231 110.006 108.800 -0.042 0.000 2.598 124 G HA2 -0.294 3.666 3.960 0.000 0.000 0.269 124 G HA3 -0.294 3.666 3.960 0.000 0.000 0.269 124 G C -0.144 174.751 174.900 -0.009 0.000 1.289 124 G CA 0.627 45.697 45.100 -0.050 0.000 0.926 124 G HN 0.910 nan 8.290 nan 0.000 0.567 125 K N -1.095 119.280 120.400 -0.041 0.000 2.607 125 K HA 0.639 4.959 4.320 0.000 0.000 0.287 125 K C -3.031 173.424 176.600 -0.241 0.000 0.996 125 K CA -1.305 54.949 56.287 -0.054 0.000 0.876 125 K CB 1.556 34.073 32.500 0.028 0.000 1.496 125 K HN 0.656 nan 8.250 nan 0.000 0.415 126 P HA 0.081 nan 4.420 nan 0.000 0.272 126 P C -0.040 176.858 177.300 -0.671 0.000 1.240 126 P CA -0.253 62.441 63.100 -0.678 0.000 0.791 126 P CB 0.815 31.909 31.700 -1.010 0.000 0.978 127 Q N -0.089 119.481 119.800 -0.382 0.000 2.170 127 Q HA -0.080 4.260 4.340 0.000 0.000 0.203 127 Q C 0.143 176.091 176.000 -0.086 0.000 0.976 127 Q CA 0.717 56.410 55.803 -0.182 0.000 0.858 127 Q CB -0.459 28.233 28.738 -0.077 0.000 0.907 127 Q HN 0.472 nan 8.270 nan 0.000 0.433 128 F N 0.820 120.686 119.950 -0.140 0.000 3.039 128 F HA -0.230 4.297 4.527 0.000 0.000 0.287 128 F C -0.158 175.694 175.800 0.087 0.000 0.956 128 F CA -0.584 57.284 58.000 -0.220 0.000 0.971 128 F CB -1.319 37.397 39.000 -0.474 0.000 0.943 128 F HN 0.168 nan 8.300 nan 0.000 0.766 129 N N 0.973 119.867 118.700 0.323 0.000 2.495 129 N HA 0.289 5.029 4.740 0.000 0.000 0.280 129 N C 0.305 176.081 175.510 0.443 0.000 1.168 129 N CA -0.690 52.509 53.050 0.249 0.000 0.978 129 N CB 0.817 39.249 38.487 -0.091 0.000 1.191 129 N HN 0.299 nan 8.380 nan 0.000 0.497 130 R N 0.996 121.646 120.500 0.249 0.000 2.640 130 R HA -0.066 4.274 4.340 0.000 0.000 0.270 130 R C 0.315 176.723 176.300 0.180 0.000 1.024 130 R CA -0.190 55.953 56.100 0.072 0.000 1.085 130 R CB 0.409 30.681 30.300 -0.045 0.000 0.963 130 R HN 0.575 nan 8.270 nan 0.000 0.426 131 Q N 3.666 123.474 119.800 0.013 0.000 2.263 131 Q HA -0.126 4.214 4.340 0.000 0.000 0.289 131 Q C -0.768 175.230 176.000 -0.005 0.000 1.061 131 Q CA 0.309 56.142 55.803 0.049 0.000 0.927 131 Q CB 0.589 29.312 28.738 -0.024 0.000 1.154 131 Q HN 0.728 nan 8.270 nan 0.000 0.378 132 D N 1.048 121.410 120.400 -0.064 0.000 3.077 132 D HA -0.259 4.381 4.640 0.000 0.000 0.217 132 D C 0.900 176.979 176.300 -0.368 0.000 1.162 132 D CA 1.513 55.304 54.000 -0.349 0.000 0.943 132 D CB -1.452 39.205 40.800 -0.238 0.000 1.122 132 D HN 0.980 nan 8.370 nan 0.000 0.413 133 H N 0.200 119.219 119.070 -0.085 0.000 2.489 133 H HA -0.163 4.393 4.556 0.000 0.000 0.295 133 H C 1.715 177.033 175.328 -0.017 0.000 1.082 133 H CA 1.960 57.990 56.048 -0.030 0.000 1.295 133 H CB -0.585 29.203 29.762 0.043 0.000 1.380 133 H HN 0.628 nan 8.280 nan 0.000 0.548 134 H N -0.017 118.585 119.070 -0.779 0.000 2.551 134 H HA 0.253 4.809 4.556 0.000 0.000 0.266 134 H C 1.646 176.859 175.328 -0.192 0.000 0.977 134 H CA 0.190 55.963 56.048 -0.459 0.000 1.163 134 H CB 0.097 29.551 29.762 -0.513 0.000 1.381 134 H HN 0.245 nan 8.280 nan 0.000 0.581 135 K N -0.585 119.501 120.400 -0.524 0.000 2.334 135 K HA 0.133 4.453 4.320 0.000 0.000 0.195 135 K C -0.075 176.434 176.600 -0.151 0.000 1.045 135 K CA 0.193 56.297 56.287 -0.306 0.000 1.004 135 K CB 0.581 32.854 32.500 -0.379 0.000 0.837 135 K HN -0.043 nan 8.250 nan 0.000 0.510 136 K N 0.726 121.048 120.400 -0.130 0.000 2.541 136 K HA 0.207 4.527 4.320 0.000 0.000 0.250 136 K C -0.186 176.397 176.600 -0.028 0.000 0.950 136 K CA -0.226 56.021 56.287 -0.066 0.000 0.805 136 K CB 1.370 33.830 32.500 -0.068 0.000 1.166 136 K HN -0.250 nan 8.250 nan 0.000 0.430 137 K N 1.580 121.974 120.400 -0.010 0.000 2.147 137 K HA -0.173 4.147 4.320 0.000 0.000 0.205 137 K C 1.327 177.935 176.600 0.012 0.000 1.049 137 K CA 1.633 57.927 56.287 0.011 0.000 0.936 137 K CB 0.075 32.581 32.500 0.011 0.000 0.722 137 K HN 0.519 nan 8.250 nan 0.000 0.446 138 R N 0.330 120.830 120.500 -0.000 0.000 2.285 138 R HA -0.004 4.336 4.340 0.000 0.000 0.213 138 R C 0.124 176.425 176.300 0.001 0.000 1.068 138 R CA 0.511 56.611 56.100 -0.001 0.000 1.004 138 R CB -0.142 30.152 30.300 -0.009 0.000 0.873 138 R HN -0.155 nan 8.270 nan 0.000 0.467 139 V N 3.029 122.946 119.914 0.005 0.000 2.348 139 V HA 0.148 4.268 4.120 0.000 0.000 0.270 139 V C 0.336 176.465 176.094 0.058 0.000 1.037 139 V CA -0.616 61.693 62.300 0.014 0.000 0.872 139 V CB 1.053 32.873 31.823 -0.004 0.000 1.002 139 V HN 0.451 nan 8.190 nan 0.000 0.464 140 S N 3.055 118.779 115.700 0.041 0.000 2.624 140 S HA 0.116 4.586 4.470 0.000 0.000 0.263 140 S C 1.294 175.919 174.600 0.042 0.000 1.287 140 S CA 0.293 58.519 58.200 0.045 0.000 0.990 140 S CB 1.273 64.483 63.200 0.018 0.000 0.950 140 S HN 0.635 nan 8.310 nan 0.000 0.561 141 T N 0.922 115.461 114.554 -0.025 0.000 2.915 141 T HA 0.008 4.358 4.350 0.000 0.000 0.269 141 T C 1.048 175.714 174.700 -0.056 0.000 1.071 141 T CA 1.109 63.104 62.100 -0.176 0.000 1.132 141 T CB -0.637 68.086 68.868 -0.241 0.000 0.878 141 T HN 0.748 nan 8.240 nan 0.000 0.479 142 S N 1.718 117.417 115.700 -0.001 0.000 2.626 142 S HA -0.049 4.422 4.470 0.000 0.000 0.303 142 S C -0.182 174.468 174.600 0.084 0.000 1.256 142 S CA -0.560 57.669 58.200 0.049 0.000 1.069 142 S CB -0.170 63.048 63.200 0.030 0.000 0.807 142 S HN 0.507 nan 8.310 nan 0.000 0.500 143 W N 7.288 128.573 121.300 -0.024 0.000 2.322 143 W HA 0.182 4.842 4.660 0.000 0.000 0.328 143 W C -0.299 176.206 176.519 -0.023 0.000 1.395 143 W CA -0.327 57.006 57.345 -0.020 0.000 1.267 143 W CB 0.282 29.719 29.460 -0.038 0.000 1.259 143 W HN 0.593 nan 8.180 nan 0.000 0.560 144 R N 5.302 125.234 120.500 -0.946 0.000 2.628 144 R HA 0.189 4.529 4.340 0.000 0.000 0.288 144 R C -0.444 175.159 176.300 -1.161 0.000 0.980 144 R CA -1.121 54.537 56.100 -0.737 0.000 0.891 144 R CB 2.164 32.233 30.300 -0.386 0.000 1.188 144 R HN 0.515 nan 8.270 nan 0.000 0.450 145 K N 4.308 124.346 120.400 -0.603 0.000 2.416 145 K HA 0.120 4.440 4.320 0.000 0.000 0.283 145 K C -1.887 174.537 176.600 -0.294 0.000 1.037 145 K CA -1.042 55.049 56.287 -0.326 0.000 0.995 145 K CB 0.503 32.990 32.500 -0.022 0.000 0.938 145 K HN 0.227 nan 8.250 nan 0.000 0.475 146 P HA 0.038 nan 4.420 nan 0.000 0.271 146 P C -0.809 176.447 177.300 -0.072 0.000 1.233 146 P CA 0.079 63.087 63.100 -0.153 0.000 0.764 146 P CB 0.770 32.419 31.700 -0.084 0.000 0.825 147 R N 2.010 122.467 120.500 -0.072 0.000 2.373 147 R HA 0.164 4.504 4.340 0.000 0.000 0.221 147 R C 1.295 177.578 176.300 -0.028 0.000 0.893 147 R CA -0.203 55.872 56.100 -0.041 0.000 1.049 147 R CB 0.331 30.604 30.300 -0.045 0.000 1.119 147 R HN 0.500 nan 8.270 nan 0.000 0.535 148 G N 1.732 110.512 108.800 -0.033 0.000 2.265 148 G HA2 -0.112 3.848 3.960 0.000 0.000 0.240 148 G HA3 -0.112 3.848 3.960 0.000 0.000 0.240 148 G C 0.758 175.651 174.900 -0.011 0.000 1.270 148 G CA -0.277 44.809 45.100 -0.023 0.000 0.901 148 G HN 0.124 nan 8.290 nan 0.000 0.507 149 Q N 1.536 121.331 119.800 -0.008 0.000 2.197 149 Q HA -0.113 4.227 4.340 0.000 0.000 0.207 149 Q C 2.216 178.217 176.000 0.002 0.000 0.984 149 Q CA 1.198 57.000 55.803 -0.002 0.000 0.869 149 Q CB -0.061 28.676 28.738 -0.002 0.000 0.906 149 Q HN 0.734 nan 8.270 nan 0.000 0.426 150 L N 0.019 121.241 121.223 -0.001 0.000 2.693 150 L HA 0.199 4.539 4.340 0.000 0.000 0.235 150 L C 0.844 177.716 176.870 0.004 0.000 1.127 150 L CA -0.412 54.430 54.840 0.002 0.000 0.914 150 L CB 0.403 42.462 42.059 -0.000 0.000 1.193 150 L HN -0.122 nan 8.230 nan 0.000 0.502 151 S N 0.934 116.635 115.700 0.002 0.000 2.626 151 S HA -0.041 4.429 4.470 0.000 0.000 0.303 151 S C 1.469 176.081 174.600 0.019 0.000 1.256 151 S CA -0.243 57.960 58.200 0.004 0.000 1.069 151 S CB 0.471 63.669 63.200 -0.003 0.000 0.807 151 S HN 0.167 nan 8.310 nan 0.000 0.500 152 K N 4.226 124.639 120.400 0.022 0.000 2.057 152 K HA -0.132 4.188 4.320 0.000 0.000 0.206 152 K C 2.110 178.741 176.600 0.051 0.000 1.050 152 K CA 1.480 57.787 56.287 0.033 0.000 0.935 152 K CB -0.620 31.900 32.500 0.033 0.000 0.715 152 K HN 0.826 nan 8.250 nan 0.000 0.439 153 Q N 1.028 120.864 119.800 0.059 0.000 2.050 153 Q HA -0.151 4.190 4.340 0.000 0.000 0.202 153 Q C 2.315 178.372 176.000 0.096 0.000 0.980 153 Q CA 1.370 57.229 55.803 0.093 0.000 0.840 153 Q CB -0.015 28.789 28.738 0.111 0.000 0.898 153 Q HN 0.200 nan 8.270 nan 0.000 0.424 154 R N 0.226 120.767 120.500 0.069 0.000 2.127 154 R HA -0.146 4.194 4.340 0.000 0.000 0.238 154 R C 1.765 178.104 176.300 0.065 0.000 1.134 154 R CA 1.531 57.671 56.100 0.067 0.000 0.975 154 R CB -0.031 30.290 30.300 0.035 0.000 0.865 154 R HN 0.208 nan 8.270 nan 0.000 0.447 155 R N -0.667 119.866 120.500 0.054 0.000 2.313 155 R HA 0.056 4.396 4.340 0.000 0.000 0.199 155 R C 0.636 176.971 176.300 0.058 0.000 0.958 155 R CA 0.548 56.677 56.100 0.048 0.000 1.047 155 R CB 0.271 30.593 30.300 0.036 0.000 0.955 155 R HN 0.475 nan 8.270 nan 0.000 0.481 156 G N 1.946 110.790 108.800 0.074 0.000 2.298 156 G HA2 -0.269 3.691 3.960 0.000 0.000 0.287 156 G HA3 -0.269 3.691 3.960 0.000 0.000 0.287 156 G C -0.073 174.869 174.900 0.069 0.000 1.075 156 G CA -0.238 44.912 45.100 0.083 0.000 0.960 156 G HN 0.247 nan 8.290 nan 0.000 0.502 157 I N 0.257 120.866 120.570 0.064 0.000 2.371 157 I HA 0.204 4.374 4.170 0.000 0.000 0.290 157 I C 1.132 177.283 176.117 0.055 0.000 1.028 157 I CA -0.602 60.729 61.300 0.052 0.000 1.345 157 I CB 1.104 39.130 38.000 0.043 0.000 1.407 157 I HN 0.225 nan 8.210 nan 0.000 0.501 158 K N 5.450 125.879 120.400 0.047 0.000 2.466 158 K HA 0.075 4.395 4.320 0.000 0.000 0.278 158 K C 0.925 177.549 176.600 0.040 0.000 1.048 158 K CA 1.206 57.520 56.287 0.045 0.000 1.088 158 K CB 0.057 32.578 32.500 0.035 0.000 0.884 158 K HN 0.945 nan 8.250 nan 0.000 0.478 159 G N 4.070 112.896 108.800 0.043 0.000 2.278 159 G HA2 -0.172 3.788 3.960 0.000 0.000 0.210 159 G HA3 -0.172 3.788 3.960 0.000 0.000 0.210 159 G C 0.477 175.407 174.900 0.050 0.000 1.000 159 G CA -0.231 44.892 45.100 0.037 0.000 0.635 159 G HN 0.573 nan 8.290 nan 0.000 0.495 160 K N 1.594 122.034 120.400 0.066 0.000 2.437 160 K HA 0.472 4.792 4.320 0.000 0.000 0.198 160 K C 1.170 177.841 176.600 0.117 0.000 1.024 160 K CA 0.715 57.054 56.287 0.087 0.000 1.148 160 K CB -0.071 32.479 32.500 0.083 0.000 0.860 160 K HN 1.752 nan 8.250 nan 0.000 0.515 161 G N 1.734 110.595 108.800 0.100 0.000 2.722 161 G HA2 -0.175 3.785 3.960 0.000 0.000 0.686 161 G HA3 -0.175 3.785 3.960 0.000 0.000 0.686 161 G C -1.023 173.963 174.900 0.143 0.000 1.282 161 G CA -0.878 44.289 45.100 0.111 0.000 0.817 161 G HN 0.175 nan 8.290 nan 0.000 0.605 162 D N 0.446 120.901 120.400 0.092 0.000 2.372 162 D HA 0.442 5.082 4.640 0.000 0.000 0.243 162 D C 0.812 177.247 176.300 0.226 0.000 1.121 162 D CA 0.683 54.764 54.000 0.137 0.000 0.898 162 D CB 1.325 42.118 40.800 -0.012 0.000 1.202 162 D HN 0.394 nan 8.370 nan 0.000 0.428 163 T N 0.681 115.351 114.554 0.194 0.000 2.922 163 T HA 0.230 4.580 4.350 0.000 0.000 0.285 163 T C 0.038 174.576 174.700 -0.270 0.000 1.005 163 T CA -0.645 61.531 62.100 0.126 0.000 1.061 163 T CB 1.095 70.092 68.868 0.216 0.000 1.007 163 T HN -0.028 nan 8.240 nan 0.000 0.502 164 V N 4.772 124.271 119.914 -0.691 0.000 2.479 164 V HA 0.258 4.378 4.120 0.000 0.000 0.281 164 V C 0.366 176.262 176.094 -0.330 0.000 1.031 164 V CA 0.517 62.228 62.300 -0.983 0.000 1.038 164 V CB 0.386 31.521 31.823 -1.147 0.000 0.981 164 V HN 0.835 nan 8.190 nan 0.000 0.478 165 E N 2.550 122.660 120.200 -0.151 0.000 2.383 165 E HA 0.555 4.905 4.350 0.000 0.000 0.275 165 E C 0.607 177.269 176.600 0.103 0.000 0.918 165 E CA -0.396 56.049 56.400 0.074 0.000 0.764 165 E CB 2.086 31.925 29.700 0.232 0.000 1.252 165 E HN 0.555 nan 8.360 nan 0.000 0.449 166 A N 1.757 124.607 122.820 0.051 0.000 1.978 166 A HA -0.128 4.192 4.320 0.000 0.000 0.220 166 A C 1.920 179.537 177.584 0.055 0.000 1.170 166 A CA 1.988 54.047 52.037 0.037 0.000 0.636 166 A CB -0.957 18.053 19.000 0.016 0.000 0.810 166 A HN 0.743 nan 8.150 nan 0.000 0.448 167 G N -1.952 106.872 108.800 0.041 0.000 2.537 167 G HA2 -0.161 3.799 3.960 0.000 0.000 0.220 167 G HA3 -0.161 3.799 3.960 0.000 0.000 0.220 167 G C 1.048 175.879 174.900 -0.116 0.000 1.111 167 G CA 0.865 45.932 45.100 -0.054 0.000 0.748 167 G HN 0.491 nan 8.290 nan 0.000 0.564 168 F N 0.454 120.412 119.950 0.013 0.000 2.776 168 F HA 0.315 4.842 4.527 0.000 0.000 0.300 168 F C 1.579 177.400 175.800 0.034 0.000 1.116 168 F CA -0.407 57.626 58.000 0.055 0.000 1.375 168 F CB 0.253 39.341 39.000 0.147 0.000 1.109 168 F HN -0.170 nan 8.300 nan 0.000 0.585 169 R N 1.155 121.741 120.500 0.143 0.000 2.758 169 R HA 0.027 4.367 4.340 0.000 0.000 0.263 169 R C 0.717 177.056 176.300 0.066 0.000 1.010 169 R CA 0.230 56.380 56.100 0.083 0.000 1.114 169 R CB 0.127 30.452 30.300 0.042 0.000 0.985 169 R HN 0.187 nan 8.270 nan 0.000 0.439 170 S N 1.723 117.456 115.700 0.055 0.000 2.652 170 S HA 0.459 4.929 4.470 0.000 0.000 0.270 170 S C -2.383 172.233 174.600 0.028 0.000 1.243 170 S CA -1.422 56.803 58.200 0.043 0.000 0.999 170 S CB 1.052 64.277 63.200 0.043 0.000 0.973 170 S HN 0.277 nan 8.310 nan 0.000 0.544 171 P HA 0.204 nan 4.420 nan 0.000 0.267 171 P C 0.789 178.099 177.300 0.016 0.000 1.205 171 P CA -0.092 63.017 63.100 0.015 0.000 0.765 171 P CB 0.164 31.872 31.700 0.012 0.000 0.828 172 T N 2.856 117.418 114.554 0.013 0.000 2.592 172 T HA -0.319 4.031 4.350 0.000 0.000 0.267 172 T C 1.795 176.505 174.700 0.016 0.000 1.060 172 T CA 2.386 64.495 62.100 0.014 0.000 1.167 172 T CB -0.830 68.044 68.868 0.011 0.000 0.863 172 T HN 0.516 nan 8.240 nan 0.000 0.431 173 A N 0.046 122.874 122.820 0.013 0.000 1.997 173 A HA -0.097 4.223 4.320 0.000 0.000 0.221 173 A C 2.357 179.952 177.584 0.018 0.000 1.172 173 A CA 1.932 53.977 52.037 0.013 0.000 0.645 173 A CB -0.569 18.436 19.000 0.009 0.000 0.813 173 A HN 0.446 nan 8.150 nan 0.000 0.454 174 V N -1.394 118.532 119.914 0.020 0.000 3.604 174 V HA 0.127 4.247 4.120 0.000 0.000 0.277 174 V C 1.081 177.195 176.094 0.033 0.000 1.399 174 V CA -0.109 62.206 62.300 0.026 0.000 1.034 174 V CB -0.394 31.444 31.823 0.024 0.000 0.824 174 V HN 0.549 nan 8.190 nan 0.000 0.439 175 R N 1.267 121.785 120.500 0.030 0.000 2.485 175 R HA 0.169 4.509 4.340 0.000 0.000 0.304 175 R C 1.379 177.701 176.300 0.037 0.000 0.934 175 R CA 1.377 57.496 56.100 0.032 0.000 1.102 175 R CB -0.262 30.055 30.300 0.027 0.000 0.906 175 R HN 0.530 nan 8.270 nan 0.000 0.407 176 G N 3.171 111.995 108.800 0.040 0.000 2.195 176 G HA2 -0.301 3.659 3.960 0.000 0.000 0.246 176 G HA3 -0.301 3.659 3.960 0.000 0.000 0.246 176 G C -0.088 174.851 174.900 0.066 0.000 0.984 176 G CA 0.212 45.340 45.100 0.047 0.000 0.633 176 G HN 0.578 nan 8.290 nan 0.000 0.525 177 K N 1.081 121.523 120.400 0.070 0.000 2.326 177 K HA 0.263 4.583 4.320 0.000 0.000 0.275 177 K C 0.760 177.436 176.600 0.126 0.000 1.018 177 K CA -0.634 55.716 56.287 0.104 0.000 0.962 177 K CB 0.465 33.016 32.500 0.085 0.000 0.953 177 K HN 0.410 nan 8.250 nan 0.000 0.475 178 H N 4.586 123.705 119.070 0.082 0.000 2.913 178 H HA -0.014 4.542 4.556 0.000 0.000 0.365 178 H C -1.615 173.756 175.328 0.071 0.000 1.155 178 H CA -0.968 55.131 56.048 0.085 0.000 1.417 178 H CB 1.016 30.853 29.762 0.125 0.000 1.386 178 H HN 0.434 nan 8.280 nan 0.000 0.614 179 P HA -0.127 nan 4.420 nan 0.000 0.231 179 P C 1.110 178.459 177.300 0.081 0.000 1.158 179 P CA 1.232 64.284 63.100 -0.081 0.000 0.763 179 P CB 0.094 31.703 31.700 -0.152 0.000 0.805 180 S N -1.576 114.339 115.700 0.359 0.000 2.446 180 S HA 0.244 4.714 4.470 0.000 0.000 0.225 180 S C 1.788 176.399 174.600 0.019 0.000 1.016 180 S CA 0.997 59.334 58.200 0.229 0.000 0.943 180 S CB -0.751 62.652 63.200 0.339 0.000 0.786 180 S HN 0.293 nan 8.310 nan 0.000 0.508 181 G N 0.072 108.912 108.800 0.066 0.000 2.380 181 G HA2 -0.121 3.839 3.960 0.000 0.000 0.197 181 G HA3 -0.121 3.839 3.960 0.000 0.000 0.197 181 G C 0.018 174.909 174.900 -0.014 0.000 1.001 181 G CA -0.442 44.632 45.100 -0.044 0.000 0.668 181 G HN 0.458 nan 8.290 nan 0.000 0.483 182 F N 2.128 122.110 119.950 0.054 0.000 2.496 182 F HA 0.440 4.967 4.527 0.000 0.000 0.344 182 F C 1.004 176.828 175.800 0.041 0.000 1.155 182 F CA -0.078 57.932 58.000 0.018 0.000 1.302 182 F CB 0.587 39.560 39.000 -0.046 0.000 1.159 182 F HN -0.070 nan 8.300 nan 0.000 0.595 183 E N 2.113 122.479 120.200 0.277 0.000 2.231 183 E HA 0.194 4.544 4.350 0.000 0.000 0.277 183 E C -0.668 175.991 176.600 0.098 0.000 0.999 183 E CA -0.461 56.029 56.400 0.150 0.000 0.827 183 E CB 1.421 31.184 29.700 0.105 0.000 1.101 183 E HN 0.561 nan 8.360 nan 0.000 0.393 184 E N 0.907 121.149 120.200 0.071 0.000 2.277 184 E HA 0.409 4.759 4.350 0.000 0.000 0.274 184 E C -0.718 175.877 176.600 -0.008 0.000 1.022 184 E CA -0.707 55.704 56.400 0.017 0.000 0.853 184 E CB 1.875 31.599 29.700 0.041 0.000 1.086 184 E HN 0.080 nan 8.360 nan 0.000 0.397 185 V N 2.752 122.637 119.914 -0.047 0.000 2.482 185 V HA 0.241 4.361 4.120 0.000 0.000 0.295 185 V C -0.246 175.798 176.094 -0.084 0.000 1.026 185 V CA -0.855 61.413 62.300 -0.054 0.000 0.856 185 V CB 1.583 33.370 31.823 -0.060 0.000 1.001 185 V HN 0.546 nan 8.190 nan 0.000 0.424 186 R N 3.212 123.658 120.500 -0.090 0.000 2.370 186 R HA 0.496 4.836 4.340 0.000 0.000 0.309 186 R C -0.883 175.262 176.300 -0.258 0.000 1.059 186 R CA 0.186 56.185 56.100 -0.168 0.000 0.981 186 R CB 1.083 31.300 30.300 -0.138 0.000 0.972 186 R HN 0.541 nan 8.270 nan 0.000 0.437 187 V N 6.164 125.892 119.914 -0.310 0.000 2.444 187 V HA 0.312 4.432 4.120 0.000 0.000 0.294 187 V C -0.209 175.684 176.094 -0.335 0.000 1.022 187 V CA -0.375 61.764 62.300 -0.268 0.000 0.850 187 V CB 1.579 33.320 31.823 -0.137 0.000 0.992 187 V HN 0.977 nan 8.190 nan 0.000 0.426 188 H N 5.745 124.809 119.070 -0.009 0.000 2.654 188 H HA 0.276 4.832 4.556 0.000 0.000 0.264 188 H C 0.568 175.892 175.328 -0.007 0.000 0.954 188 H CA 0.760 56.804 56.048 -0.006 0.000 1.199 188 H CB 0.599 30.359 29.762 -0.003 0.000 1.446 188 H HN 0.847 nan 8.280 nan 0.000 0.516 189 N N -1.485 117.264 118.700 0.081 0.000 3.277 189 N HA 0.070 4.810 4.740 0.000 0.000 0.278 189 N C 0.257 175.776 175.510 0.014 0.000 1.544 189 N CA -0.531 52.546 53.050 0.045 0.000 0.869 189 N CB 1.587 40.105 38.487 0.052 0.000 1.584 189 N HN -0.281 nan 8.380 nan 0.000 0.564 190 V N 0.289 120.208 119.914 0.008 0.000 2.626 190 V HA -0.148 3.972 4.120 0.000 0.000 0.252 190 V C 1.290 177.382 176.094 -0.003 0.000 1.067 190 V CA 1.575 63.873 62.300 -0.003 0.000 1.081 190 V CB -0.757 31.064 31.823 -0.004 0.000 0.686 190 V HN 0.633 nan 8.190 nan 0.000 0.468 191 D N 0.042 120.446 120.400 0.006 0.000 2.269 191 D HA -0.119 4.521 4.640 0.000 0.000 0.208 191 D C 1.733 178.036 176.300 0.005 0.000 0.963 191 D CA 0.855 54.858 54.000 0.005 0.000 0.864 191 D CB -0.156 40.651 40.800 0.011 0.000 0.936 191 D HN 0.421 nan 8.370 nan 0.000 0.505 192 D N 0.221 120.625 120.400 0.007 0.000 2.310 192 D HA -0.045 4.595 4.640 0.000 0.000 0.212 192 D C 2.119 178.407 176.300 -0.021 0.000 0.965 192 D CA 0.176 54.175 54.000 -0.001 0.000 0.879 192 D CB 0.135 40.930 40.800 -0.008 0.000 0.921 192 D HN 0.296 nan 8.370 nan 0.000 0.510 193 L N 0.470 121.678 121.223 -0.025 0.000 2.395 193 L HA 0.003 4.343 4.340 0.000 0.000 0.218 193 L C 1.169 178.023 176.870 -0.027 0.000 1.130 193 L CA 0.256 55.075 54.840 -0.034 0.000 0.826 193 L CB -0.128 41.909 42.059 -0.036 0.000 0.941 193 L HN -0.097 nan 8.230 nan 0.000 0.451 194 E N 0.352 120.542 120.200 -0.017 0.000 2.265 194 E HA 0.240 4.590 4.350 0.000 0.000 0.272 194 E C 0.885 177.478 176.600 -0.011 0.000 1.067 194 E CA 0.676 57.068 56.400 -0.012 0.000 0.900 194 E CB 0.355 30.051 29.700 -0.007 0.000 1.017 194 E HN 0.281 nan 8.360 nan 0.000 0.431 195 G N 2.922 111.716 108.800 -0.011 0.000 2.179 195 G HA2 -0.236 3.724 3.960 0.000 0.000 0.220 195 G HA3 -0.236 3.724 3.960 0.000 0.000 0.220 195 G C 0.028 174.922 174.900 -0.010 0.000 0.990 195 G CA -0.046 45.050 45.100 -0.007 0.000 0.646 195 G HN 0.513 nan 8.290 nan 0.000 0.517 196 V N 2.209 122.112 119.914 -0.020 0.000 2.455 196 V HA 0.392 4.512 4.120 0.000 0.000 0.273 196 V C 0.290 176.370 176.094 -0.023 0.000 1.045 196 V CA -0.336 61.947 62.300 -0.028 0.000 0.976 196 V CB 1.672 33.465 31.823 -0.051 0.000 0.993 196 V HN 0.357 nan 8.190 nan 0.000 0.475 197 D N 4.512 124.906 120.400 -0.009 0.000 2.374 197 D HA 0.146 4.786 4.640 0.000 0.000 0.240 197 D C 1.307 177.614 176.300 0.011 0.000 1.229 197 D CA 0.162 54.167 54.000 0.009 0.000 0.895 197 D CB 1.559 42.376 40.800 0.028 0.000 1.046 197 D HN 0.637 nan 8.370 nan 0.000 0.498 198 G N 3.549 112.347 108.800 -0.004 0.000 2.586 198 G HA2 -0.227 3.733 3.960 0.000 0.000 0.215 198 G HA3 -0.227 3.733 3.960 0.000 0.000 0.215 198 G C 1.050 176.011 174.900 0.102 0.000 1.128 198 G CA 0.226 45.316 45.100 -0.017 0.000 0.774 198 G HN 0.475 nan 8.290 nan 0.000 0.543 199 D N -0.271 120.208 120.400 0.132 0.000 2.201 199 D HA -0.005 4.635 4.640 0.000 0.000 0.209 199 D C 2.423 178.893 176.300 0.282 0.000 0.961 199 D CA 1.028 55.139 54.000 0.184 0.000 0.861 199 D CB -0.022 40.831 40.800 0.088 0.000 0.997 199 D HN 0.174 nan 8.370 nan 0.000 0.486 200 T N 0.763 115.451 114.554 0.223 0.000 2.953 200 T HA 0.054 4.404 4.350 0.000 0.000 0.247 200 T C 0.654 175.582 174.700 0.380 0.000 1.029 200 T CA 0.464 62.700 62.100 0.227 0.000 1.144 200 T CB 0.460 69.396 68.868 0.113 0.000 0.870 200 T HN 0.088 nan 8.240 nan 0.000 0.446 201 E N 0.367 120.679 120.200 0.187 0.000 2.212 201 E HA 0.699 5.049 4.350 0.000 0.000 0.270 201 E C -0.859 175.512 176.600 -0.381 0.000 0.956 201 E CA -0.811 55.604 56.400 0.024 0.000 0.825 201 E CB 1.961 31.652 29.700 -0.014 0.000 1.167 201 E HN 0.298 nan 8.360 nan 0.000 0.400 202 A N 1.475 123.983 122.820 -0.521 0.000 2.346 202 A HA 0.706 5.026 4.320 0.000 0.000 0.313 202 A C -1.082 176.302 177.584 -0.334 0.000 1.140 202 A CA -0.662 50.947 52.037 -0.713 0.000 0.826 202 A CB 1.723 20.157 19.000 -0.942 0.000 1.332 202 A HN 0.370 nan 8.150 nan 0.000 0.457 203 V N 0.162 119.909 119.914 -0.278 0.000 2.769 203 V HA 0.713 4.833 4.120 0.000 0.000 0.312 203 V C -0.408 175.599 176.094 -0.144 0.000 1.061 203 V CA -0.747 61.447 62.300 -0.176 0.000 0.931 203 V CB 1.896 33.630 31.823 -0.149 0.000 1.010 203 V HN 0.916 nan 8.190 nan 0.000 0.433 204 R N 4.820 125.252 120.500 -0.113 0.000 2.435 204 R HA 0.562 4.902 4.340 0.000 0.000 0.308 204 R C -1.101 175.139 176.300 -0.101 0.000 0.975 204 R CA -0.559 55.490 56.100 -0.085 0.000 0.867 204 R CB 1.164 31.432 30.300 -0.053 0.000 1.171 204 R HN 0.711 nan 8.270 nan 0.000 0.470 205 I N 4.104 124.627 120.570 -0.079 0.000 2.471 205 I HA 0.167 4.337 4.170 0.000 0.000 0.286 205 I C 1.006 177.088 176.117 -0.059 0.000 1.079 205 I CA -0.198 61.055 61.300 -0.079 0.000 1.398 205 I CB 1.310 39.284 38.000 -0.042 0.000 1.403 205 I HN 0.692 nan 8.210 nan 0.000 0.530 206 A N 4.733 127.501 122.820 -0.086 0.000 2.583 206 A HA 0.005 4.325 4.320 0.000 0.000 0.231 206 A C 1.474 179.083 177.584 0.041 0.000 1.065 206 A CA 0.523 52.564 52.037 0.007 0.000 0.760 206 A CB 0.121 19.226 19.000 0.176 0.000 1.001 206 A HN 0.930 nan 8.150 nan 0.000 0.509 207 S N 0.924 116.653 115.700 0.049 0.000 2.453 207 S HA -0.103 4.367 4.470 0.000 0.000 0.231 207 S C 1.472 176.098 174.600 0.045 0.000 1.005 207 S CA 1.265 59.489 58.200 0.041 0.000 0.949 207 S CB -0.206 63.016 63.200 0.036 0.000 0.774 207 S HN 0.731 nan 8.310 nan 0.000 0.510 208 K N 0.950 121.386 120.400 0.061 0.000 2.217 208 K HA 0.120 4.440 4.320 0.000 0.000 0.202 208 K C 0.092 176.720 176.600 0.047 0.000 1.051 208 K CA 0.378 56.696 56.287 0.050 0.000 0.952 208 K CB -0.300 32.230 32.500 0.051 0.000 0.736 208 K HN 0.249 nan 8.250 nan 0.000 0.453 209 V N 2.052 122.002 119.914 0.061 0.000 2.617 209 V HA -0.017 4.103 4.120 0.000 0.000 0.304 209 V C 0.992 177.105 176.094 0.031 0.000 1.040 209 V CA 0.008 62.337 62.300 0.049 0.000 1.149 209 V CB 0.585 32.437 31.823 0.049 0.000 0.914 209 V HN 0.292 nan 8.190 nan 0.000 0.487 210 G N 2.940 111.755 108.800 0.025 0.000 2.528 210 G HA2 0.472 4.432 3.960 0.000 0.000 0.289 210 G HA3 0.472 4.432 3.960 0.000 0.000 0.289 210 G C 1.041 175.950 174.900 0.016 0.000 1.192 210 G CA -0.068 45.043 45.100 0.019 0.000 0.921 210 G HN 1.009 nan 8.290 nan 0.000 0.512 211 A N 0.314 123.143 122.820 0.015 0.000 1.903 211 A HA -0.185 4.135 4.320 0.000 0.000 0.219 211 A C 2.349 179.938 177.584 0.009 0.000 1.191 211 A CA 2.197 54.242 52.037 0.013 0.000 0.638 211 A CB -0.593 18.415 19.000 0.014 0.000 0.823 211 A HN 0.716 nan 8.150 nan 0.000 0.451 212 R N -0.320 120.185 120.500 0.008 0.000 2.082 212 R HA -0.195 4.145 4.340 0.000 0.000 0.234 212 R C 2.313 178.616 176.300 0.005 0.000 1.136 212 R CA 2.172 58.275 56.100 0.006 0.000 0.935 212 R CB -0.326 29.977 30.300 0.006 0.000 0.842 212 R HN 0.528 nan 8.270 nan 0.000 0.430 213 K N -0.028 120.377 120.400 0.007 0.000 2.288 213 K HA -0.090 4.230 4.320 0.000 0.000 0.201 213 K C 2.218 178.820 176.600 0.004 0.000 1.048 213 K CA 0.831 57.122 56.287 0.007 0.000 0.956 213 K CB 0.093 32.601 32.500 0.014 0.000 0.746 213 K HN 0.159 nan 8.250 nan 0.000 0.461 214 R N 0.641 121.144 120.500 0.005 0.000 2.070 214 R HA -0.158 4.182 4.340 0.000 0.000 0.233 214 R C 2.249 178.544 176.300 -0.008 0.000 1.137 214 R CA 1.879 57.979 56.100 -0.001 0.000 0.945 214 R CB -0.227 30.075 30.300 0.005 0.000 0.845 214 R HN 0.334 nan 8.270 nan 0.000 0.430 215 E N 0.782 120.978 120.200 -0.006 0.000 2.065 215 E HA -0.280 4.070 4.350 0.000 0.000 0.201 215 E C 2.004 178.596 176.600 -0.014 0.000 1.016 215 E CA 1.632 58.025 56.400 -0.011 0.000 0.818 215 E CB 0.047 29.743 29.700 -0.006 0.000 0.749 215 E HN 0.258 nan 8.360 nan 0.000 0.453 216 R N -0.005 120.489 120.500 -0.010 0.000 2.081 216 R HA -0.112 4.228 4.340 0.000 0.000 0.235 216 R C 2.577 178.867 176.300 -0.015 0.000 1.131 216 R CA 1.638 57.732 56.100 -0.011 0.000 0.960 216 R CB -0.325 29.972 30.300 -0.006 0.000 0.856 216 R HN 0.335 nan 8.270 nan 0.000 0.436 217 I N 0.695 121.256 120.570 -0.016 0.000 2.202 217 I HA -0.238 3.932 4.170 0.000 0.000 0.242 217 I C 2.173 178.270 176.117 -0.033 0.000 1.091 217 I CA 1.368 62.655 61.300 -0.023 0.000 1.368 217 I CB -0.284 37.703 38.000 -0.022 0.000 1.058 217 I HN 0.231 nan 8.210 nan 0.000 0.410 218 E N 0.910 121.090 120.200 -0.034 0.000 2.038 218 E HA -0.298 4.053 4.350 0.000 0.000 0.195 218 E C 2.046 178.619 176.600 -0.044 0.000 1.000 218 E CA 1.944 58.317 56.400 -0.045 0.000 0.803 218 E CB -0.174 29.499 29.700 -0.045 0.000 0.750 218 E HN 0.628 nan 8.360 nan 0.000 0.448 219 E N 0.980 121.158 120.200 -0.036 0.000 2.077 219 E HA -0.268 4.082 4.350 0.000 0.000 0.193 219 E C 2.000 178.581 176.600 -0.031 0.000 0.989 219 E CA 1.490 57.870 56.400 -0.033 0.000 0.800 219 E CB -0.177 29.508 29.700 -0.025 0.000 0.746 219 E HN 0.109 nan 8.360 nan 0.000 0.452 220 E N 0.959 121.142 120.200 -0.029 0.000 2.204 220 E HA -0.121 4.229 4.350 0.000 0.000 0.195 220 E C 1.890 178.470 176.600 -0.034 0.000 0.990 220 E CA 1.370 57.754 56.400 -0.027 0.000 0.821 220 E CB -0.182 29.504 29.700 -0.023 0.000 0.750 220 E HN 0.425 nan 8.360 nan 0.000 0.477 221 A N 0.515 123.309 122.820 -0.043 0.000 1.898 221 A HA -0.143 4.177 4.320 0.000 0.000 0.214 221 A C 2.131 179.681 177.584 -0.057 0.000 1.183 221 A CA 1.410 53.414 52.037 -0.055 0.000 0.622 221 A CB -0.589 18.369 19.000 -0.070 0.000 0.824 221 A HN 0.407 nan 8.150 nan 0.000 0.444 222 E N 0.217 120.385 120.200 -0.053 0.000 2.085 222 E HA -0.258 4.092 4.350 0.000 0.000 0.194 222 E C 1.230 177.807 176.600 -0.038 0.000 0.994 222 E CA 1.606 57.976 56.400 -0.049 0.000 0.801 222 E CB -0.210 29.462 29.700 -0.047 0.000 0.743 222 E HN 0.547 nan 8.360 nan 0.000 0.453 223 D N 0.068 120.449 120.400 -0.032 0.000 2.144 223 D HA -0.134 4.506 4.640 0.000 0.000 0.199 223 D C 1.601 177.887 176.300 -0.023 0.000 0.984 223 D CA 1.322 55.307 54.000 -0.025 0.000 0.834 223 D CB -0.102 40.686 40.800 -0.021 0.000 0.955 223 D HN 0.330 nan 8.370 nan 0.000 0.465 224 A N -0.019 122.784 122.820 -0.028 0.000 2.235 224 A HA 0.336 4.656 4.320 0.000 0.000 0.208 224 A C 1.695 179.262 177.584 -0.028 0.000 1.172 224 A CA 1.056 53.077 52.037 -0.027 0.000 0.786 224 A CB -0.278 18.703 19.000 -0.031 0.000 0.804 224 A HN 0.255 nan 8.150 nan 0.000 0.479 225 G N -0.881 107.901 108.800 -0.030 0.000 2.147 225 G HA2 -0.230 3.730 3.960 0.000 0.000 0.244 225 G HA3 -0.230 3.730 3.960 0.000 0.000 0.244 225 G C 0.008 174.881 174.900 -0.046 0.000 1.005 225 G CA 0.397 45.481 45.100 -0.026 0.000 0.713 225 G HN 0.513 nan 8.290 nan 0.000 0.515 226 I N 0.352 120.877 120.570 -0.075 0.000 2.359 226 I HA 0.400 4.570 4.170 0.000 0.000 0.294 226 I C 0.900 176.920 176.117 -0.162 0.000 0.987 226 I CA -0.982 60.239 61.300 -0.133 0.000 1.225 226 I CB 1.437 39.358 38.000 -0.130 0.000 1.366 226 I HN 0.174 nan 8.210 nan 0.000 0.466 227 R N 5.260 125.610 120.500 -0.251 0.000 2.490 227 R HA 0.504 4.844 4.340 0.000 0.000 0.278 227 R C -1.317 174.837 176.300 -0.243 0.000 1.069 227 R CA -0.393 55.567 56.100 -0.233 0.000 1.080 227 R CB 1.189 31.328 30.300 -0.268 0.000 1.030 227 R HN 0.457 nan 8.270 nan 0.000 0.491 228 V N 6.930 126.743 119.914 -0.168 0.000 2.347 228 V HA 0.119 4.239 4.120 0.000 0.000 0.280 228 V C 1.301 177.321 176.094 -0.122 0.000 1.021 228 V CA -0.437 61.778 62.300 -0.142 0.000 0.847 228 V CB 1.492 33.254 31.823 -0.101 0.000 0.990 228 V HN 0.868 nan 8.190 nan 0.000 0.444 229 L N 3.554 124.696 121.223 -0.134 0.000 2.083 229 L HA -0.053 4.287 4.340 0.000 0.000 0.209 229 L C 1.171 178.035 176.870 -0.009 0.000 1.083 229 L CA 1.074 55.857 54.840 -0.096 0.000 0.752 229 L CB -0.170 41.819 42.059 -0.117 0.000 0.899 229 L HN 0.862 nan 8.230 nan 0.000 0.433 230 N N 0.076 118.771 118.700 -0.007 0.000 3.112 230 N HA 0.256 4.996 4.740 0.000 0.000 0.270 230 N C -2.759 172.769 175.510 0.029 0.000 1.385 230 N CA -1.469 51.602 53.050 0.036 0.000 0.986 230 N CB 0.202 38.708 38.487 0.031 0.000 1.261 230 N HN 0.072 nan 8.380 nan 0.000 0.495 231 P HA 0.174 nan 4.420 nan 0.000 0.276 231 P C -0.318 176.990 177.300 0.013 0.000 1.244 231 P CA -0.017 63.060 63.100 -0.038 0.000 0.801 231 P CB 1.033 32.647 31.700 -0.143 0.000 1.006 232 T N 1.816 116.347 114.554 -0.038 0.000 2.856 232 T HA 0.284 4.634 4.350 0.000 0.000 0.292 232 T C -0.478 174.192 174.700 -0.049 0.000 0.980 232 T CA 0.310 62.430 62.100 0.033 0.000 1.091 232 T CB -0.098 68.776 68.868 0.011 0.000 0.936 232 T HN 0.178 nan 8.240 nan 0.000 0.503 233 Y N 1.984 122.283 120.300 -0.001 0.000 2.335 233 Y HA 0.509 5.059 4.550 0.000 0.000 0.339 233 Y C 0.231 176.132 175.900 0.001 0.000 0.987 233 Y CA -0.689 57.411 58.100 0.001 0.000 1.140 233 Y CB 0.851 39.313 38.460 0.003 0.000 1.173 233 Y HN 0.313 nan 8.280 nan 0.000 0.486 234 V N 2.411 122.368 119.914 0.071 0.000 3.103 234 V HA 0.488 4.608 4.120 0.000 0.000 0.318 234 V C -0.764 175.362 176.094 0.054 0.000 1.114 234 V CA -1.412 60.918 62.300 0.050 0.000 1.020 234 V CB 2.031 33.859 31.823 0.010 0.000 1.085 234 V HN 0.542 nan 8.190 nan 0.000 0.446 235 E N 1.067 121.291 120.200 0.040 0.000 2.227 235 E HA 0.672 5.022 4.350 0.000 0.000 0.282 235 E C -0.640 175.972 176.600 0.021 0.000 1.015 235 E CA -0.319 56.102 56.400 0.035 0.000 0.823 235 E CB 1.379 31.097 29.700 0.029 0.000 1.081 235 E HN 0.395 nan 8.360 nan 0.000 0.396 236 V N 0.000 119.926 119.914 0.020 0.000 2.409 236 V HA 0.000 4.120 4.120 0.000 0.000 0.244 236 V CA 0.000 62.306 62.300 0.011 0.000 1.235 236 V CB 0.000 31.825 31.823 0.004 0.000 1.184 236 V HN 0.000 nan 8.190 nan 0.000 0.556