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 1w2b_1_X DATA FIRST_RESID 95 DATA SEQUENCE TELQARGLTE KTPDLSDEDA RLLTQRHRVG KPQFNRQDHH KKKRVSTSWR DATA SEQUENCE KPRGQLSKQR RGIKGKGDTV EAGFRSPTAV RGKHPSGFEE VRVHNVDDLE DATA SEQUENCE GVDGDTEAVR IASKVGARKR ERIEEEAEDA GIRVLNPTYV EVE 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 0.000 174.711 174.700 0.019 0.000 1.109 95 T CA 0.000 62.108 62.100 0.014 0.000 1.349 95 T CB 0.000 68.875 68.868 0.011 0.000 0.612 96 E N 1.360 121.574 120.200 0.023 0.000 2.299 96 E HA 0.747 5.097 4.350 0.000 0.000 0.260 96 E C -0.909 175.719 176.600 0.046 0.000 0.944 96 E CA -1.071 55.348 56.400 0.032 0.000 0.815 96 E CB 1.444 31.162 29.700 0.031 0.000 1.252 96 E HN 0.145 nan 8.360 nan 0.000 0.418 97 L N 1.296 122.561 121.223 0.070 0.000 2.371 97 L HA 0.258 4.598 4.340 0.000 0.000 0.272 97 L C -0.033 176.908 176.870 0.118 0.000 1.124 97 L CA -0.338 54.574 54.840 0.118 0.000 0.816 97 L CB 0.799 42.962 42.059 0.174 0.000 1.129 97 L HN 0.497 nan 8.230 nan 0.000 0.448 98 Q N 2.324 122.172 119.800 0.081 0.000 2.289 98 Q HA 0.480 4.820 4.340 0.000 0.000 0.270 98 Q C -1.027 174.840 176.000 -0.221 0.000 1.038 98 Q CA -0.622 55.165 55.803 -0.026 0.000 0.812 98 Q CB 2.415 31.135 28.738 -0.031 0.000 1.300 98 Q HN 0.699 nan 8.270 nan 0.000 0.427 99 A N 2.910 125.470 122.820 -0.433 0.000 2.320 99 A HA 0.496 4.816 4.320 0.000 0.000 0.287 99 A C 0.085 177.453 177.584 -0.361 0.000 1.181 99 A CA -0.366 51.214 52.037 -0.763 0.000 0.831 99 A CB 0.358 18.795 19.000 -0.939 0.000 1.102 99 A HN 0.599 nan 8.150 nan 0.000 0.513 100 R N 1.420 121.743 120.500 -0.295 0.000 2.643 100 R HA 0.451 4.791 4.340 0.000 0.000 0.270 100 R C 0.961 177.174 176.300 -0.144 0.000 1.061 100 R CA 1.195 57.195 56.100 -0.166 0.000 1.107 100 R CB 0.375 30.602 30.300 -0.121 0.000 0.999 100 R HN 1.558 nan 8.270 nan 0.000 0.460 101 G N 1.184 109.922 108.800 -0.104 0.000 2.728 101 G HA2 -0.252 3.708 3.960 0.000 0.000 0.294 101 G HA3 -0.252 3.708 3.960 0.000 0.000 0.294 101 G C -0.485 174.365 174.900 -0.084 0.000 1.342 101 G CA -0.951 44.095 45.100 -0.091 0.000 0.866 101 G HN 0.491 nan 8.290 nan 0.000 0.534 102 L N 1.912 123.089 121.223 -0.077 0.000 2.384 102 L HA 0.205 4.545 4.340 0.000 0.000 0.258 102 L C 2.130 178.964 176.870 -0.060 0.000 1.266 102 L CA 0.158 54.962 54.840 -0.059 0.000 1.162 102 L CB -0.408 41.620 42.059 -0.051 0.000 1.375 102 L HN 0.751 nan 8.230 nan 0.000 0.420 103 T N -0.533 113.988 114.554 -0.055 0.000 2.652 103 T HA -0.151 4.199 4.350 0.000 0.000 0.267 103 T C 1.673 176.374 174.700 0.001 0.000 1.039 103 T CA 1.320 63.397 62.100 -0.039 0.000 1.153 103 T CB 0.060 68.903 68.868 -0.040 0.000 0.863 103 T HN 0.481 nan 8.240 nan 0.000 0.428 104 E N 1.205 121.411 120.200 0.010 0.000 2.204 104 E HA 0.007 4.357 4.350 0.000 0.000 0.194 104 E C 1.050 177.688 176.600 0.063 0.000 0.989 104 E CA 0.280 56.700 56.400 0.033 0.000 0.824 104 E CB -0.288 29.425 29.700 0.022 0.000 0.756 104 E HN 0.494 nan 8.360 nan 0.000 0.477 105 K N 1.826 122.267 120.400 0.068 0.000 2.513 105 K HA -0.063 4.257 4.320 0.000 0.000 0.275 105 K C -0.596 176.176 176.600 0.288 0.000 1.025 105 K CA 0.681 57.051 56.287 0.138 0.000 1.125 105 K CB 0.279 32.848 32.500 0.117 0.000 0.843 105 K HN -0.160 nan 8.250 nan 0.000 0.486 106 T N 7.023 121.682 114.554 0.175 0.000 2.855 106 T HA 0.385 4.735 4.350 0.000 0.000 0.281 106 T C -2.235 172.334 174.700 -0.218 0.000 1.007 106 T CA -1.364 60.719 62.100 -0.028 0.000 1.009 106 T CB 1.693 70.518 68.868 -0.072 0.000 0.983 106 T HN 0.570 nan 8.240 nan 0.000 0.455 107 P HA 0.235 nan 4.420 nan 0.000 0.293 107 P C -1.254 175.879 177.300 -0.279 0.000 1.298 107 P CA -0.325 62.377 63.100 -0.664 0.000 0.757 107 P CB 0.580 31.618 31.700 -1.102 0.000 1.262 108 D N -0.536 119.762 120.400 -0.171 0.000 2.505 108 D HA 0.414 5.054 4.640 0.000 0.000 0.250 108 D C -0.549 175.696 176.300 -0.091 0.000 1.164 108 D CA -0.365 53.575 54.000 -0.100 0.000 0.870 108 D CB 0.936 41.707 40.800 -0.048 0.000 1.160 108 D HN 0.212 nan 8.370 nan 0.000 0.549 109 L N 0.861 122.030 121.223 -0.091 0.000 2.319 109 L HA 0.463 4.803 4.340 0.000 0.000 0.267 109 L C 0.912 177.755 176.870 -0.045 0.000 1.011 109 L CA -1.160 53.639 54.840 -0.069 0.000 0.818 109 L CB 1.913 43.924 42.059 -0.081 0.000 1.316 109 L HN 0.436 nan 8.230 nan 0.000 0.432 110 S N -1.234 114.446 115.700 -0.033 0.000 2.576 110 S HA 0.056 4.527 4.470 0.000 0.000 0.276 110 S C 0.550 175.136 174.600 -0.023 0.000 1.339 110 S CA -0.704 57.482 58.200 -0.024 0.000 1.039 110 S CB 0.967 64.157 63.200 -0.016 0.000 0.902 110 S HN 0.611 nan 8.310 nan 0.000 0.516 111 D N 1.274 121.662 120.400 -0.020 0.000 2.172 111 D HA -0.191 4.449 4.640 0.000 0.000 0.196 111 D C 1.630 177.920 176.300 -0.016 0.000 0.999 111 D CA 1.911 55.900 54.000 -0.018 0.000 0.856 111 D CB -0.193 40.598 40.800 -0.014 0.000 0.934 111 D HN 0.816 nan 8.370 nan 0.000 0.453 112 E N 0.845 121.037 120.200 -0.013 0.000 2.072 112 E HA -0.132 4.218 4.350 0.000 0.000 0.190 112 E C 1.497 178.091 176.600 -0.010 0.000 0.982 112 E CA 1.098 57.492 56.400 -0.010 0.000 0.803 112 E CB -0.047 29.648 29.700 -0.008 0.000 0.755 112 E HN 0.060 nan 8.360 nan 0.000 0.453 113 D N -0.157 120.235 120.400 -0.014 0.000 2.097 113 D HA -0.127 4.513 4.640 0.000 0.000 0.195 113 D C 1.740 178.029 176.300 -0.018 0.000 0.989 113 D CA 1.654 55.646 54.000 -0.015 0.000 0.827 113 D CB -0.484 40.304 40.800 -0.020 0.000 0.966 113 D HN 0.303 nan 8.370 nan 0.000 0.456 114 A N 0.720 123.525 122.820 -0.026 0.000 1.972 114 A HA -0.186 4.134 4.320 0.000 0.000 0.219 114 A C 2.138 179.711 177.584 -0.019 0.000 1.169 114 A CA 1.701 53.720 52.037 -0.030 0.000 0.635 114 A CB -0.434 18.543 19.000 -0.038 0.000 0.810 114 A HN 0.192 nan 8.150 nan 0.000 0.446 115 R N -0.103 120.389 120.500 -0.013 0.000 2.061 115 R HA -0.016 4.324 4.340 0.000 0.000 0.230 115 R C 1.936 178.238 176.300 0.002 0.000 1.140 115 R CA 1.552 57.648 56.100 -0.006 0.000 0.940 115 R CB -0.569 29.728 30.300 -0.006 0.000 0.839 115 R HN 0.424 nan 8.270 nan 0.000 0.429 116 L N 1.047 122.271 121.223 0.002 0.000 2.043 116 L HA -0.234 4.106 4.340 0.000 0.000 0.212 116 L C 2.646 179.527 176.870 0.018 0.000 1.075 116 L CA 1.163 56.008 54.840 0.009 0.000 0.752 116 L CB -0.654 41.408 42.059 0.006 0.000 0.891 116 L HN 0.350 nan 8.230 nan 0.000 0.432 117 L N -0.479 120.752 121.223 0.014 0.000 1.976 117 L HA -0.201 4.139 4.340 0.000 0.000 0.209 117 L C 2.519 179.416 176.870 0.044 0.000 1.071 117 L CA 2.208 57.063 54.840 0.025 0.000 0.746 117 L CB -0.704 41.359 42.059 0.006 0.000 0.890 117 L HN 0.103 nan 8.230 nan 0.000 0.432 118 T N -0.558 114.009 114.554 0.023 0.000 2.699 118 T HA -0.299 4.051 4.350 0.000 0.000 0.268 118 T C 1.744 176.490 174.700 0.076 0.000 1.036 118 T CA 1.845 63.964 62.100 0.031 0.000 1.147 118 T CB -0.293 68.575 68.868 0.000 0.000 0.862 118 T HN 0.480 nan 8.240 nan 0.000 0.446 119 Q N 0.890 120.720 119.800 0.049 0.000 1.975 119 Q HA -0.216 4.124 4.340 0.000 0.000 0.205 119 Q C 2.545 178.580 176.000 0.059 0.000 0.990 119 Q CA 1.734 57.564 55.803 0.045 0.000 0.845 119 Q CB -0.205 28.547 28.738 0.023 0.000 0.913 119 Q HN 0.420 nan 8.270 nan 0.000 0.420 120 R N -0.318 120.215 120.500 0.054 0.000 2.159 120 R HA -0.285 4.055 4.340 0.000 0.000 0.249 120 R C 2.502 178.836 176.300 0.057 0.000 1.136 120 R CA 2.219 58.350 56.100 0.051 0.000 0.951 120 R CB -0.832 29.500 30.300 0.053 0.000 0.876 120 R HN 0.539 nan 8.270 nan 0.000 0.440 121 H N 0.419 119.492 119.070 0.006 0.000 2.421 121 H HA -0.128 4.428 4.556 0.000 0.000 0.298 121 H C 2.090 177.420 175.328 0.003 0.000 1.087 121 H CA 2.002 58.053 56.048 0.004 0.000 1.330 121 H CB -0.095 29.669 29.762 0.003 0.000 1.388 121 H HN 0.285 nan 8.280 nan 0.000 0.526 122 R N 0.365 120.932 120.500 0.112 0.000 2.057 122 R HA -0.069 4.271 4.340 0.000 0.000 0.229 122 R C 2.413 178.698 176.300 -0.026 0.000 1.136 122 R CA 1.443 57.581 56.100 0.062 0.000 0.952 122 R CB -0.230 30.122 30.300 0.085 0.000 0.848 122 R HN 0.196 nan 8.270 nan 0.000 0.430 123 V N 0.647 120.555 119.914 -0.011 0.000 2.358 123 V HA -0.039 4.081 4.120 0.000 0.000 0.246 123 V C 1.611 177.688 176.094 -0.028 0.000 1.047 123 V CA 1.470 63.761 62.300 -0.015 0.000 1.035 123 V CB -1.144 30.678 31.823 -0.002 0.000 0.658 123 V HN 0.826 nan 8.190 nan 0.000 0.452 124 G N 1.055 109.831 108.800 -0.040 0.000 2.601 124 G HA2 -0.270 3.690 3.960 0.000 0.000 0.261 124 G HA3 -0.270 3.690 3.960 0.000 0.000 0.261 124 G C -0.206 174.703 174.900 0.016 0.000 1.289 124 G CA 0.466 45.539 45.100 -0.045 0.000 0.920 124 G HN 0.924 nan 8.290 nan 0.000 0.571 125 K N -1.110 119.292 120.400 0.004 0.000 2.607 125 K HA 0.655 4.975 4.320 0.000 0.000 0.287 125 K C -3.024 173.501 176.600 -0.124 0.000 0.996 125 K CA -1.219 55.089 56.287 0.034 0.000 0.876 125 K CB 1.608 34.188 32.500 0.133 0.000 1.496 125 K HN 0.688 nan 8.250 nan 0.000 0.415 126 P HA 0.080 nan 4.420 nan 0.000 0.274 126 P C 0.042 177.073 177.300 -0.448 0.000 1.237 126 P CA -0.231 62.543 63.100 -0.544 0.000 0.793 126 P CB 0.936 32.043 31.700 -0.989 0.000 0.977 127 Q N 0.121 119.756 119.800 -0.275 0.000 2.112 127 Q HA -0.128 4.212 4.340 0.000 0.000 0.206 127 Q C 0.131 176.121 176.000 -0.016 0.000 0.987 127 Q CA 0.985 56.719 55.803 -0.114 0.000 0.858 127 Q CB -0.425 28.272 28.738 -0.069 0.000 0.905 127 Q HN 0.500 nan 8.270 nan 0.000 0.420 128 F N 0.863 120.725 119.950 -0.145 0.000 2.983 128 F HA -0.228 4.299 4.527 0.000 0.000 0.288 128 F C -0.053 175.778 175.800 0.051 0.000 0.980 128 F CA -0.592 57.282 58.000 -0.211 0.000 0.965 128 F CB -1.122 37.604 39.000 -0.457 0.000 0.967 128 F HN 0.169 nan 8.300 nan 0.000 0.800 129 N N 0.676 119.540 118.700 0.274 0.000 2.476 129 N HA 0.397 5.137 4.740 0.000 0.000 0.276 129 N C 0.266 175.977 175.510 0.335 0.000 1.204 129 N CA -0.804 52.341 53.050 0.158 0.000 0.974 129 N CB 0.803 39.139 38.487 -0.251 0.000 1.204 129 N HN 0.324 nan 8.380 nan 0.000 0.543 130 R N 0.551 121.128 120.500 0.128 0.000 2.738 130 R HA -0.015 4.325 4.340 0.000 0.000 0.268 130 R C 0.208 176.551 176.300 0.071 0.000 1.062 130 R CA -0.314 55.775 56.100 -0.018 0.000 1.158 130 R CB 0.451 30.685 30.300 -0.110 0.000 1.046 130 R HN 0.574 nan 8.270 nan 0.000 0.493 131 Q N 2.943 122.704 119.800 -0.066 0.000 2.271 131 Q HA -0.031 4.309 4.340 0.000 0.000 0.273 131 Q C -0.923 175.036 176.000 -0.069 0.000 1.051 131 Q CA 0.016 55.814 55.803 -0.008 0.000 0.901 131 Q CB 0.747 29.451 28.738 -0.058 0.000 1.174 131 Q HN 0.703 nan 8.270 nan 0.000 0.385 132 D N 1.292 121.599 120.400 -0.156 0.000 3.090 132 D HA -0.237 4.403 4.640 0.000 0.000 0.215 132 D C 0.883 176.907 176.300 -0.460 0.000 1.140 132 D CA 1.424 55.131 54.000 -0.489 0.000 0.937 132 D CB -1.461 39.173 40.800 -0.276 0.000 1.108 132 D HN 0.988 nan 8.370 nan 0.000 0.420 133 H N 0.541 119.466 119.070 -0.242 0.000 2.457 133 H HA -0.185 4.371 4.556 0.000 0.000 0.297 133 H C 1.796 177.069 175.328 -0.090 0.000 1.092 133 H CA 2.210 58.192 56.048 -0.110 0.000 1.309 133 H CB -0.576 29.183 29.762 -0.004 0.000 1.382 133 H HN 0.628 nan 8.280 nan 0.000 0.535 134 H N 0.422 118.913 119.070 -0.966 0.000 2.470 134 H HA 0.175 4.731 4.556 0.000 0.000 0.289 134 H C 1.865 177.033 175.328 -0.268 0.000 1.033 134 H CA 0.720 56.364 56.048 -0.674 0.000 1.331 134 H CB -0.092 29.313 29.762 -0.596 0.000 1.414 134 H HN 0.282 nan 8.280 nan 0.000 0.545 135 K N -0.459 119.692 120.400 -0.416 0.000 2.243 135 K HA 0.060 4.380 4.320 0.000 0.000 0.201 135 K C 0.131 176.662 176.600 -0.116 0.000 1.051 135 K CA 0.564 56.751 56.287 -0.166 0.000 0.970 135 K CB 0.384 32.768 32.500 -0.193 0.000 0.755 135 K HN -0.003 nan 8.250 nan 0.000 0.465 136 K N 0.800 121.117 120.400 -0.138 0.000 2.545 136 K HA 0.179 4.499 4.320 0.000 0.000 0.252 136 K C -0.224 176.342 176.600 -0.058 0.000 0.948 136 K CA -0.205 56.034 56.287 -0.080 0.000 0.827 136 K CB 1.230 33.684 32.500 -0.077 0.000 1.128 136 K HN -0.225 nan 8.250 nan 0.000 0.429 137 K N 1.884 122.263 120.400 -0.034 0.000 2.281 137 K HA -0.174 4.146 4.320 0.000 0.000 0.203 137 K C 1.259 177.855 176.600 -0.007 0.000 1.046 137 K CA 1.356 57.635 56.287 -0.014 0.000 0.938 137 K CB 0.122 32.618 32.500 -0.007 0.000 0.737 137 K HN 0.509 nan 8.250 nan 0.000 0.458 138 R N 0.169 120.659 120.500 -0.016 0.000 2.275 138 R HA 0.049 4.389 4.340 0.000 0.000 0.199 138 R C 0.178 176.470 176.300 -0.013 0.000 0.989 138 R CA 0.269 56.361 56.100 -0.012 0.000 1.016 138 R CB 0.081 30.371 30.300 -0.017 0.000 0.918 138 R HN -0.166 nan 8.270 nan 0.000 0.473 139 V N 3.402 123.306 119.914 -0.018 0.000 2.334 139 V HA 0.132 4.252 4.120 0.000 0.000 0.267 139 V C 0.309 176.420 176.094 0.028 0.000 1.040 139 V CA -0.646 61.646 62.300 -0.014 0.000 0.866 139 V CB 0.934 32.732 31.823 -0.041 0.000 1.019 139 V HN 0.430 nan 8.190 nan 0.000 0.468 140 S N 2.875 118.594 115.700 0.032 0.000 2.593 140 S HA 0.076 4.546 4.470 0.000 0.000 0.269 140 S C 1.534 176.186 174.600 0.086 0.000 1.334 140 S CA 0.472 58.709 58.200 0.061 0.000 1.015 140 S CB 1.324 64.544 63.200 0.033 0.000 0.912 140 S HN 0.760 nan 8.310 nan 0.000 0.541 141 T N 1.679 116.286 114.554 0.088 0.000 2.635 141 T HA -0.129 4.221 4.350 0.000 0.000 0.267 141 T C 1.130 175.821 174.700 -0.015 0.000 1.040 141 T CA 1.829 63.905 62.100 -0.039 0.000 1.156 141 T CB -0.983 67.827 68.868 -0.097 0.000 0.863 141 T HN 0.942 nan 8.240 nan 0.000 0.430 142 S N 1.652 117.364 115.700 0.020 0.000 3.551 142 S HA -0.137 4.333 4.470 0.000 0.000 0.425 142 S C -0.189 174.454 174.600 0.073 0.000 1.149 142 S CA -0.081 58.150 58.200 0.051 0.000 0.912 142 S CB -0.597 62.622 63.200 0.031 0.000 0.641 142 S HN 0.488 nan 8.310 nan 0.000 0.481 143 W N 6.853 128.131 121.300 -0.037 0.000 2.210 143 W HA 0.326 4.986 4.660 0.000 0.000 0.330 143 W C -0.238 176.262 176.519 -0.033 0.000 1.334 143 W CA -0.466 56.859 57.345 -0.034 0.000 1.227 143 W CB 0.381 29.809 29.460 -0.054 0.000 1.178 143 W HN 0.589 nan 8.180 nan 0.000 0.560 144 R N 5.124 124.883 120.500 -1.234 0.000 2.522 144 R HA 0.093 4.433 4.340 0.000 0.000 0.283 144 R C -0.586 175.051 176.300 -1.104 0.000 1.074 144 R CA -1.075 54.501 56.100 -0.874 0.000 0.925 144 R CB 1.780 31.831 30.300 -0.416 0.000 1.205 144 R HN 0.577 nan 8.270 nan 0.000 0.436 145 K N 4.744 124.836 120.400 -0.514 0.000 2.437 145 K HA 0.015 4.335 4.320 0.000 0.000 0.277 145 K C -1.796 174.662 176.600 -0.235 0.000 1.073 145 K CA -0.609 55.560 56.287 -0.197 0.000 1.105 145 K CB 0.343 32.863 32.500 0.034 0.000 0.881 145 K HN 0.219 nan 8.250 nan 0.000 0.475 146 P HA 0.001 nan 4.420 nan 0.000 0.266 146 P C -0.512 176.748 177.300 -0.066 0.000 1.215 146 P CA 0.028 63.038 63.100 -0.151 0.000 0.763 146 P CB 0.869 32.510 31.700 -0.098 0.000 0.806 147 R N 2.248 122.707 120.500 -0.067 0.000 2.265 147 R HA 0.097 4.437 4.340 0.000 0.000 0.194 147 R C 1.333 177.618 176.300 -0.024 0.000 0.931 147 R CA 0.055 56.133 56.100 -0.036 0.000 1.032 147 R CB -0.242 30.034 30.300 -0.041 0.000 0.980 147 R HN 0.541 nan 8.270 nan 0.000 0.497 148 G N 2.569 111.351 108.800 -0.031 0.000 2.138 148 G HA2 -0.138 3.822 3.960 0.000 0.000 0.256 148 G HA3 -0.138 3.822 3.960 0.000 0.000 0.256 148 G C 0.825 175.720 174.900 -0.008 0.000 1.141 148 G CA -0.141 44.947 45.100 -0.021 0.000 0.967 148 G HN 0.165 nan 8.290 nan 0.000 0.435 149 Q N 1.740 121.536 119.800 -0.006 0.000 2.248 149 Q HA -0.108 4.232 4.340 0.000 0.000 0.208 149 Q C 2.227 178.229 176.000 0.004 0.000 0.984 149 Q CA 1.151 56.954 55.803 0.001 0.000 0.875 149 Q CB 0.004 28.742 28.738 -0.001 0.000 0.910 149 Q HN 0.773 nan 8.270 nan 0.000 0.433 150 L N -0.290 120.933 121.223 0.001 0.000 2.693 150 L HA 0.181 4.521 4.340 0.000 0.000 0.235 150 L C 0.917 177.791 176.870 0.006 0.000 1.127 150 L CA -0.388 54.455 54.840 0.004 0.000 0.914 150 L CB 0.448 42.508 42.059 0.001 0.000 1.193 150 L HN -0.107 nan 8.230 nan 0.000 0.502 151 S N 0.571 116.273 115.700 0.003 0.000 2.561 151 S HA -0.061 4.409 4.470 0.000 0.000 0.294 151 S C 1.393 176.005 174.600 0.019 0.000 1.294 151 S CA -0.009 58.195 58.200 0.005 0.000 1.055 151 S CB 0.575 63.775 63.200 -0.000 0.000 0.819 151 S HN 0.153 nan 8.310 nan 0.000 0.503 152 K N 3.325 123.739 120.400 0.024 0.000 2.186 152 K HA -0.014 4.306 4.320 0.000 0.000 0.202 152 K C 2.085 178.715 176.600 0.051 0.000 1.052 152 K CA 1.039 57.347 56.287 0.034 0.000 0.965 152 K CB -0.450 32.071 32.500 0.034 0.000 0.746 152 K HN 0.816 nan 8.250 nan 0.000 0.457 153 Q N 1.011 120.846 119.800 0.057 0.000 2.137 153 Q HA -0.051 4.289 4.340 0.000 0.000 0.198 153 Q C 2.217 178.275 176.000 0.097 0.000 0.960 153 Q CA 0.926 56.783 55.803 0.090 0.000 0.847 153 Q CB 0.166 28.964 28.738 0.100 0.000 0.915 153 Q HN 0.125 nan 8.270 nan 0.000 0.448 154 R N 0.120 120.661 120.500 0.067 0.000 2.092 154 R HA -0.063 4.277 4.340 0.000 0.000 0.231 154 R C 1.811 178.151 176.300 0.065 0.000 1.119 154 R CA 1.187 57.328 56.100 0.068 0.000 0.970 154 R CB 0.091 30.414 30.300 0.038 0.000 0.864 154 R HN 0.163 nan 8.270 nan 0.000 0.440 155 R N -1.036 119.496 120.500 0.053 0.000 2.323 155 R HA 0.045 4.385 4.340 0.000 0.000 0.198 155 R C 1.183 177.517 176.300 0.056 0.000 0.988 155 R CA 0.573 56.702 56.100 0.048 0.000 1.041 155 R CB 0.329 30.651 30.300 0.036 0.000 0.926 155 R HN 0.553 nan 8.270 nan 0.000 0.476 156 G N 1.402 110.244 108.800 0.071 0.000 2.284 156 G HA2 -0.309 3.651 3.960 0.000 0.000 0.247 156 G HA3 -0.309 3.651 3.960 0.000 0.000 0.247 156 G C 0.442 175.382 174.900 0.066 0.000 1.012 156 G CA -0.056 45.090 45.100 0.077 0.000 0.618 156 G HN 0.299 nan 8.290 nan 0.000 0.521 157 I N 1.936 122.539 120.570 0.054 0.000 3.396 157 I HA -0.149 4.021 4.170 0.000 0.000 0.356 157 I C 1.278 177.424 176.117 0.048 0.000 1.198 157 I CA 1.074 62.401 61.300 0.045 0.000 1.512 157 I CB 0.259 38.283 38.000 0.040 0.000 1.283 157 I HN 0.395 nan 8.210 nan 0.000 0.480 158 K N 5.723 126.147 120.400 0.040 0.000 2.524 158 K HA 0.064 4.384 4.320 0.000 0.000 0.279 158 K C 1.146 177.767 176.600 0.035 0.000 0.993 158 K CA 1.010 57.319 56.287 0.037 0.000 1.030 158 K CB 0.270 32.787 32.500 0.028 0.000 0.891 158 K HN 0.900 nan 8.250 nan 0.000 0.488 159 G N 3.686 112.507 108.800 0.035 0.000 2.284 159 G HA2 -0.213 3.747 3.960 0.000 0.000 0.230 159 G HA3 -0.213 3.747 3.960 0.000 0.000 0.230 159 G C 0.666 175.594 174.900 0.046 0.000 1.021 159 G CA 0.081 45.200 45.100 0.032 0.000 0.619 159 G HN 0.599 nan 8.290 nan 0.000 0.510 160 K N 1.628 122.064 120.400 0.060 0.000 2.487 160 K HA 0.434 4.754 4.320 0.000 0.000 0.192 160 K C 1.250 177.912 176.600 0.104 0.000 1.027 160 K CA 1.035 57.370 56.287 0.081 0.000 1.054 160 K CB -0.277 32.268 32.500 0.076 0.000 0.824 160 K HN 1.829 nan 8.250 nan 0.000 0.510 161 G N 1.582 110.432 108.800 0.083 0.000 2.675 161 G HA2 -0.154 3.806 3.960 0.000 0.000 0.686 161 G HA3 -0.154 3.806 3.960 0.000 0.000 0.686 161 G C -1.230 173.726 174.900 0.093 0.000 1.215 161 G CA -0.956 44.193 45.100 0.082 0.000 0.777 161 G HN 0.082 nan 8.290 nan 0.000 0.638 162 D N 0.747 121.140 120.400 -0.011 0.000 2.414 162 D HA 0.446 5.086 4.640 0.000 0.000 0.242 162 D C 0.890 177.301 176.300 0.185 0.000 1.129 162 D CA 0.695 54.683 54.000 -0.020 0.000 0.885 162 D CB 0.983 41.518 40.800 -0.443 0.000 1.198 162 D HN 0.389 nan 8.370 nan 0.000 0.437 163 T N 0.941 115.640 114.554 0.242 0.000 2.882 163 T HA 0.223 4.573 4.350 0.000 0.000 0.287 163 T C 0.344 175.056 174.700 0.020 0.000 0.992 163 T CA -0.679 61.571 62.100 0.251 0.000 1.076 163 T CB 1.311 70.325 68.868 0.243 0.000 0.961 163 T HN -0.002 nan 8.240 nan 0.000 0.490 164 V N 4.473 124.120 119.914 -0.445 0.000 2.450 164 V HA 0.156 4.276 4.120 0.000 0.000 0.281 164 V C 0.534 176.469 176.094 -0.265 0.000 1.019 164 V CA 0.479 62.258 62.300 -0.869 0.000 1.062 164 V CB -0.370 30.748 31.823 -1.175 0.000 0.979 164 V HN 0.819 nan 8.190 nan 0.000 0.477 165 E N 2.750 122.910 120.200 -0.068 0.000 2.392 165 E HA 0.619 4.969 4.350 0.000 0.000 0.269 165 E C 0.746 177.413 176.600 0.113 0.000 0.924 165 E CA -0.475 55.990 56.400 0.108 0.000 0.784 165 E CB 2.034 31.887 29.700 0.254 0.000 1.292 165 E HN 0.508 nan 8.360 nan 0.000 0.447 166 A N 1.088 123.946 122.820 0.062 0.000 2.067 166 A HA -0.071 4.249 4.320 0.000 0.000 0.219 166 A C 1.886 179.499 177.584 0.048 0.000 1.158 166 A CA 1.726 53.785 52.037 0.037 0.000 0.661 166 A CB -0.848 18.162 19.000 0.016 0.000 0.801 166 A HN 0.712 nan 8.150 nan 0.000 0.452 167 G N -1.664 107.164 108.800 0.047 0.000 2.498 167 G HA2 -0.127 3.833 3.960 0.000 0.000 0.219 167 G HA3 -0.127 3.833 3.960 0.000 0.000 0.219 167 G C 1.074 175.887 174.900 -0.145 0.000 1.119 167 G CA 0.821 45.879 45.100 -0.070 0.000 0.766 167 G HN 0.489 nan 8.290 nan 0.000 0.552 168 F N 0.596 120.557 119.950 0.018 0.000 2.789 168 F HA 0.318 4.845 4.527 0.000 0.000 0.300 168 F C 1.611 177.424 175.800 0.021 0.000 1.132 168 F CA -0.416 57.615 58.000 0.051 0.000 1.404 168 F CB 0.164 39.258 39.000 0.157 0.000 1.114 168 F HN -0.179 nan 8.300 nan 0.000 0.584 169 R N 1.164 121.741 120.500 0.128 0.000 2.829 169 R HA -0.028 4.312 4.340 0.000 0.000 0.267 169 R C 0.598 176.931 176.300 0.055 0.000 0.985 169 R CA 0.344 56.484 56.100 0.067 0.000 1.128 169 R CB -0.184 30.133 30.300 0.029 0.000 1.010 169 R HN 0.190 nan 8.270 nan 0.000 0.449 170 S N 0.817 116.542 115.700 0.041 0.000 2.565 170 S HA 0.511 4.981 4.470 0.000 0.000 0.290 170 S C -2.505 172.108 174.600 0.021 0.000 1.150 170 S CA -1.669 56.552 58.200 0.034 0.000 1.058 170 S CB 1.692 64.913 63.200 0.035 0.000 1.032 170 S HN 0.239 nan 8.310 nan 0.000 0.510 171 P HA 0.092 nan 4.420 nan 0.000 0.261 171 P C 0.867 178.174 177.300 0.012 0.000 1.173 171 P CA 0.158 63.264 63.100 0.011 0.000 0.760 171 P CB 0.138 31.843 31.700 0.010 0.000 0.783 172 T N 2.859 117.419 114.554 0.009 0.000 2.624 172 T HA -0.275 4.075 4.350 0.000 0.000 0.268 172 T C 1.685 176.393 174.700 0.012 0.000 1.041 172 T CA 2.128 64.234 62.100 0.010 0.000 1.159 172 T CB -0.656 68.216 68.868 0.007 0.000 0.863 172 T HN 0.523 nan 8.240 nan 0.000 0.434 173 A N 0.049 122.875 122.820 0.010 0.000 2.272 173 A HA 0.103 4.423 4.320 0.000 0.000 0.213 173 A C 1.917 179.509 177.584 0.013 0.000 1.183 173 A CA 1.054 53.097 52.037 0.009 0.000 0.719 173 A CB -0.246 18.757 19.000 0.005 0.000 0.771 173 A HN 0.441 nan 8.150 nan 0.000 0.484 174 V N -2.081 117.844 119.914 0.018 0.000 3.356 174 V HA 0.149 4.269 4.120 0.000 0.000 0.274 174 V C 0.831 176.943 176.094 0.031 0.000 1.631 174 V CA -0.293 62.022 62.300 0.024 0.000 1.025 174 V CB -0.379 31.458 31.823 0.023 0.000 0.840 174 V HN 0.520 nan 8.190 nan 0.000 0.419 175 R N 1.809 122.325 120.500 0.027 0.000 2.485 175 R HA 0.225 4.565 4.340 0.000 0.000 0.304 175 R C 1.336 177.655 176.300 0.032 0.000 0.934 175 R CA 1.514 57.630 56.100 0.027 0.000 1.102 175 R CB -0.221 30.092 30.300 0.021 0.000 0.906 175 R HN 0.658 nan 8.270 nan 0.000 0.407 176 G N 3.224 112.045 108.800 0.035 0.000 2.159 176 G HA2 -0.296 3.664 3.960 0.000 0.000 0.256 176 G HA3 -0.296 3.664 3.960 0.000 0.000 0.256 176 G C -0.208 174.729 174.900 0.062 0.000 0.977 176 G CA 0.200 45.325 45.100 0.041 0.000 0.652 176 G HN 0.575 nan 8.290 nan 0.000 0.531 177 K N 0.813 121.254 120.400 0.068 0.000 2.234 177 K HA 0.292 4.612 4.320 0.000 0.000 0.282 177 K C 0.635 177.316 176.600 0.135 0.000 1.039 177 K CA -0.840 55.509 56.287 0.104 0.000 0.928 177 K CB 0.697 33.246 32.500 0.082 0.000 1.039 177 K HN 0.366 nan 8.250 nan 0.000 0.470 178 H N 5.327 124.448 119.070 0.085 0.000 3.016 178 H HA -0.036 4.520 4.556 0.000 0.000 0.345 178 H C -1.531 173.847 175.328 0.083 0.000 1.066 178 H CA -0.793 55.312 56.048 0.095 0.000 1.390 178 H CB 1.015 30.864 29.762 0.144 0.000 1.344 178 H HN 0.460 nan 8.280 nan 0.000 0.605 179 P HA -0.211 nan 4.420 nan 0.000 0.219 179 P C 1.380 178.801 177.300 0.201 0.000 1.144 179 P CA 1.903 65.055 63.100 0.086 0.000 0.806 179 P CB 0.088 31.781 31.700 -0.012 0.000 0.771 180 S N -1.375 114.602 115.700 0.461 0.000 2.383 180 S HA 0.083 4.553 4.470 0.000 0.000 0.227 180 S C 1.899 176.498 174.600 -0.001 0.000 1.026 180 S CA 1.565 59.896 58.200 0.219 0.000 0.981 180 S CB -1.022 62.323 63.200 0.242 0.000 0.818 180 S HN 0.343 nan 8.310 nan 0.000 0.472 181 G N 0.070 108.895 108.800 0.042 0.000 2.905 181 G HA2 -0.072 3.888 3.960 0.000 0.000 0.196 181 G HA3 -0.072 3.888 3.960 0.000 0.000 0.196 181 G C 0.087 174.964 174.900 -0.039 0.000 1.044 181 G CA -0.354 44.704 45.100 -0.070 0.000 0.778 181 G HN 0.447 nan 8.290 nan 0.000 0.474 182 F N 2.247 122.212 119.950 0.024 0.000 2.657 182 F HA 0.308 4.835 4.527 0.000 0.000 0.347 182 F C 1.047 176.870 175.800 0.038 0.000 1.180 182 F CA 0.586 58.583 58.000 -0.004 0.000 1.383 182 F CB 0.492 39.439 39.000 -0.088 0.000 1.077 182 F HN -0.056 nan 8.300 nan 0.000 0.622 183 E N 2.170 122.531 120.200 0.269 0.000 2.151 183 E HA 0.163 4.513 4.350 0.000 0.000 0.275 183 E C -0.594 176.082 176.600 0.127 0.000 0.936 183 E CA -0.467 56.029 56.400 0.159 0.000 0.777 183 E CB 1.334 31.099 29.700 0.108 0.000 1.108 183 E HN 0.547 nan 8.360 nan 0.000 0.401 184 E N 1.178 121.443 120.200 0.107 0.000 2.373 184 E HA 0.238 4.588 4.350 0.000 0.000 0.267 184 E C -0.635 175.981 176.600 0.026 0.000 1.032 184 E CA -0.205 56.230 56.400 0.059 0.000 0.889 184 E CB 1.410 31.157 29.700 0.079 0.000 0.984 184 E HN 0.074 nan 8.360 nan 0.000 0.425 185 V N 3.788 123.696 119.914 -0.010 0.000 2.419 185 V HA 0.182 4.302 4.120 0.000 0.000 0.287 185 V C -0.149 175.917 176.094 -0.046 0.000 1.017 185 V CA -0.736 61.553 62.300 -0.018 0.000 0.844 185 V CB 1.439 33.250 31.823 -0.021 0.000 1.011 185 V HN 0.566 nan 8.190 nan 0.000 0.429 186 R N 3.042 123.514 120.500 -0.046 0.000 2.570 186 R HA 0.457 4.797 4.340 0.000 0.000 0.277 186 R C -0.737 175.462 176.300 -0.168 0.000 1.039 186 R CA 0.390 56.422 56.100 -0.113 0.000 1.065 186 R CB 1.066 31.317 30.300 -0.081 0.000 0.964 186 R HN 0.515 nan 8.270 nan 0.000 0.428 187 V N 4.833 124.580 119.914 -0.278 0.000 2.789 187 V HA 0.366 4.486 4.120 0.000 0.000 0.311 187 V C -0.458 175.397 176.094 -0.398 0.000 1.073 187 V CA -0.343 61.817 62.300 -0.234 0.000 0.921 187 V CB 2.011 33.765 31.823 -0.116 0.000 1.009 187 V HN 1.012 nan 8.190 nan 0.000 0.426 188 H N 5.366 124.433 119.070 -0.004 0.000 3.058 188 H HA 0.317 4.873 4.556 0.000 0.000 0.258 188 H C 0.361 175.687 175.328 -0.003 0.000 1.015 188 H CA 0.596 56.643 56.048 -0.002 0.000 1.210 188 H CB 0.809 30.571 29.762 0.000 0.000 1.481 188 H HN 0.844 nan 8.280 nan 0.000 0.492 189 N N -1.321 117.434 118.700 0.092 0.000 3.308 189 N HA 0.066 4.806 4.740 0.000 0.000 0.276 189 N C 0.180 175.704 175.510 0.024 0.000 1.533 189 N CA -0.559 52.522 53.050 0.051 0.000 0.878 189 N CB 1.738 40.258 38.487 0.054 0.000 1.566 189 N HN -0.279 nan 8.380 nan 0.000 0.546 190 V N 0.735 120.657 119.914 0.014 0.000 2.343 190 V HA -0.196 3.924 4.120 0.000 0.000 0.247 190 V C 1.488 177.586 176.094 0.006 0.000 1.051 190 V CA 1.832 64.134 62.300 0.004 0.000 1.036 190 V CB -0.790 31.033 31.823 0.001 0.000 0.654 190 V HN 0.652 nan 8.190 nan 0.000 0.451 191 D N 0.011 120.419 120.400 0.013 0.000 2.311 191 D HA -0.170 4.470 4.640 0.000 0.000 0.212 191 D C 1.699 178.009 176.300 0.016 0.000 0.972 191 D CA 1.132 55.140 54.000 0.013 0.000 0.887 191 D CB -0.170 40.639 40.800 0.016 0.000 0.915 191 D HN 0.511 nan 8.370 nan 0.000 0.497 192 D N 0.087 120.500 120.400 0.022 0.000 2.234 192 D HA -0.013 4.627 4.640 0.000 0.000 0.205 192 D C 2.148 178.449 176.300 0.002 0.000 0.962 192 D CA 0.088 54.101 54.000 0.022 0.000 0.855 192 D CB 0.169 40.990 40.800 0.035 0.000 0.951 192 D HN 0.283 nan 8.370 nan 0.000 0.500 193 L N 0.806 122.024 121.223 -0.008 0.000 2.549 193 L HA -0.014 4.326 4.340 0.000 0.000 0.229 193 L C 1.061 177.923 176.870 -0.013 0.000 1.158 193 L CA 0.344 55.173 54.840 -0.018 0.000 0.842 193 L CB -0.147 41.898 42.059 -0.024 0.000 0.952 193 L HN -0.111 nan 8.230 nan 0.000 0.452 194 E N 0.359 120.557 120.200 -0.005 0.000 2.129 194 E HA 0.265 4.615 4.350 0.000 0.000 0.283 194 E C 0.768 177.368 176.600 -0.000 0.000 1.080 194 E CA 0.535 56.934 56.400 -0.002 0.000 0.867 194 E CB 0.385 30.085 29.700 0.001 0.000 1.056 194 E HN 0.273 nan 8.360 nan 0.000 0.404 195 G N 2.890 111.689 108.800 -0.001 0.000 2.148 195 G HA2 -0.213 3.747 3.960 0.000 0.000 0.203 195 G HA3 -0.213 3.747 3.960 0.000 0.000 0.203 195 G C -0.075 174.826 174.900 0.001 0.000 0.993 195 G CA -0.077 45.024 45.100 0.002 0.000 0.661 195 G HN 0.475 nan 8.290 nan 0.000 0.518 196 V N 1.274 121.185 119.914 -0.005 0.000 2.509 196 V HA 0.486 4.606 4.120 0.000 0.000 0.284 196 V C 0.112 176.204 176.094 -0.003 0.000 1.047 196 V CA -0.684 61.611 62.300 -0.008 0.000 0.952 196 V CB 1.870 33.678 31.823 -0.024 0.000 0.988 196 V HN 0.312 nan 8.190 nan 0.000 0.469 197 D N 3.683 124.089 120.400 0.009 0.000 2.411 197 D HA 0.212 4.852 4.640 0.000 0.000 0.225 197 D C 1.235 177.554 176.300 0.032 0.000 1.156 197 D CA 0.307 54.322 54.000 0.024 0.000 0.874 197 D CB 1.661 42.485 40.800 0.040 0.000 1.034 197 D HN 0.634 nan 8.370 nan 0.000 0.502 198 G N 3.791 112.600 108.800 0.016 0.000 2.442 198 G HA2 -0.281 3.679 3.960 0.000 0.000 0.219 198 G HA3 -0.281 3.679 3.960 0.000 0.000 0.219 198 G C 1.107 176.072 174.900 0.107 0.000 1.141 198 G CA 0.552 45.657 45.100 0.008 0.000 0.763 198 G HN 0.517 nan 8.290 nan 0.000 0.554 199 D N 0.041 120.514 120.400 0.122 0.000 2.097 199 D HA -0.074 4.566 4.640 0.000 0.000 0.197 199 D C 2.470 178.922 176.300 0.254 0.000 0.984 199 D CA 1.555 55.655 54.000 0.168 0.000 0.826 199 D CB -0.444 40.403 40.800 0.078 0.000 0.973 199 D HN 0.235 nan 8.370 nan 0.000 0.460 200 T N 0.784 115.449 114.554 0.186 0.000 2.894 200 T HA -0.002 4.348 4.350 0.000 0.000 0.258 200 T C 0.781 175.683 174.700 0.337 0.000 1.043 200 T CA 0.605 62.813 62.100 0.180 0.000 1.141 200 T CB 0.278 69.201 68.868 0.092 0.000 0.873 200 T HN 0.155 nan 8.240 nan 0.000 0.449 201 E N 0.256 120.597 120.200 0.235 0.000 2.222 201 E HA 0.691 5.041 4.350 0.000 0.000 0.267 201 E C -0.997 175.518 176.600 -0.141 0.000 0.963 201 E CA -0.853 55.630 56.400 0.139 0.000 0.837 201 E CB 1.915 31.643 29.700 0.046 0.000 1.183 201 E HN 0.238 nan 8.360 nan 0.000 0.403 202 A N 1.361 124.009 122.820 -0.287 0.000 2.414 202 A HA 0.524 4.844 4.320 0.000 0.000 0.306 202 A C -1.126 176.299 177.584 -0.266 0.000 1.054 202 A CA -0.637 51.062 52.037 -0.564 0.000 0.724 202 A CB 1.735 20.136 19.000 -0.999 0.000 1.267 202 A HN 0.370 nan 8.150 nan 0.000 0.418 203 V N 1.805 121.579 119.914 -0.233 0.000 2.617 203 V HA 0.668 4.788 4.120 0.000 0.000 0.298 203 V C 0.124 176.148 176.094 -0.116 0.000 1.048 203 V CA -0.615 61.600 62.300 -0.142 0.000 0.964 203 V CB 1.572 33.323 31.823 -0.121 0.000 1.004 203 V HN 0.887 nan 8.190 nan 0.000 0.466 204 R N 5.469 125.917 120.500 -0.087 0.000 2.422 204 R HA 0.495 4.835 4.340 0.000 0.000 0.307 204 R C -0.863 175.380 176.300 -0.095 0.000 1.004 204 R CA -0.572 55.489 56.100 -0.065 0.000 0.882 204 R CB 0.926 31.209 30.300 -0.029 0.000 1.164 204 R HN 0.722 nan 8.270 nan 0.000 0.489 205 I N 3.629 124.149 120.570 -0.084 0.000 2.648 205 I HA 0.068 4.238 4.170 0.000 0.000 0.284 205 I C 1.084 177.142 176.117 -0.100 0.000 1.153 205 I CA 0.014 61.253 61.300 -0.102 0.000 1.426 205 I CB 1.086 39.052 38.000 -0.058 0.000 1.381 205 I HN 0.664 nan 8.210 nan 0.000 0.571 206 A N 4.554 127.278 122.820 -0.161 0.000 2.492 206 A HA 0.085 4.405 4.320 0.000 0.000 0.236 206 A C 1.421 179.005 177.584 -0.001 0.000 1.078 206 A CA 0.339 52.325 52.037 -0.084 0.000 0.773 206 A CB 0.182 19.162 19.000 -0.034 0.000 1.023 206 A HN 0.917 nan 8.150 nan 0.000 0.504 207 S N 0.771 116.485 115.700 0.024 0.000 2.402 207 S HA -0.139 4.331 4.470 0.000 0.000 0.229 207 S C 1.504 176.127 174.600 0.037 0.000 1.021 207 S CA 1.435 59.652 58.200 0.028 0.000 0.974 207 S CB -0.292 62.926 63.200 0.029 0.000 0.800 207 S HN 0.724 nan 8.310 nan 0.000 0.484 208 K N 0.931 121.366 120.400 0.057 0.000 2.148 208 K HA 0.121 4.441 4.320 0.000 0.000 0.204 208 K C 0.252 176.884 176.600 0.053 0.000 1.050 208 K CA 0.432 56.753 56.287 0.056 0.000 0.942 208 K CB -0.381 32.161 32.500 0.070 0.000 0.724 208 K HN 0.253 nan 8.250 nan 0.000 0.446 209 V N 1.810 121.760 119.914 0.061 0.000 2.788 209 V HA -0.015 4.105 4.120 0.000 0.000 0.307 209 V C 0.917 177.029 176.094 0.030 0.000 1.069 209 V CA 0.013 62.342 62.300 0.048 0.000 1.173 209 V CB 0.702 32.548 31.823 0.038 0.000 0.925 209 V HN 0.299 nan 8.190 nan 0.000 0.492 210 G N 2.409 111.224 108.800 0.026 0.000 2.425 210 G HA2 0.487 4.447 3.960 0.000 0.000 0.302 210 G HA3 0.487 4.447 3.960 0.000 0.000 0.302 210 G C 0.946 175.856 174.900 0.016 0.000 1.159 210 G CA -0.092 45.019 45.100 0.020 0.000 0.865 210 G HN 1.098 nan 8.290 nan 0.000 0.515 211 A N 1.419 124.248 122.820 0.016 0.000 2.042 211 A HA -0.166 4.154 4.320 0.000 0.000 0.222 211 A C 2.275 179.865 177.584 0.010 0.000 1.167 211 A CA 1.924 53.969 52.037 0.014 0.000 0.649 211 A CB -0.326 18.684 19.000 0.016 0.000 0.809 211 A HN 0.680 nan 8.150 nan 0.000 0.457 212 R N -0.346 120.160 120.500 0.010 0.000 2.090 212 R HA -0.101 4.240 4.340 0.000 0.000 0.228 212 R C 2.208 178.512 176.300 0.006 0.000 1.110 212 R CA 1.779 57.883 56.100 0.007 0.000 0.973 212 R CB -0.230 30.074 30.300 0.007 0.000 0.869 212 R HN 0.555 nan 8.270 nan 0.000 0.440 213 K N 0.142 120.547 120.400 0.009 0.000 2.137 213 K HA -0.049 4.271 4.320 0.000 0.000 0.202 213 K C 2.150 178.752 176.600 0.004 0.000 1.052 213 K CA 0.655 56.947 56.287 0.008 0.000 0.961 213 K CB 0.106 32.615 32.500 0.015 0.000 0.741 213 K HN 0.088 nan 8.250 nan 0.000 0.452 214 R N 0.910 121.412 120.500 0.004 0.000 2.094 214 R HA -0.215 4.125 4.340 0.000 0.000 0.239 214 R C 2.326 178.621 176.300 -0.009 0.000 1.137 214 R CA 2.138 58.237 56.100 -0.003 0.000 0.943 214 R CB -0.428 29.873 30.300 0.003 0.000 0.850 214 R HN 0.394 nan 8.270 nan 0.000 0.433 215 E N 0.774 120.971 120.200 -0.005 0.000 2.086 215 E HA -0.284 4.066 4.350 0.000 0.000 0.200 215 E C 2.053 178.645 176.600 -0.013 0.000 1.012 215 E CA 1.644 58.038 56.400 -0.010 0.000 0.812 215 E CB 0.054 29.751 29.700 -0.005 0.000 0.743 215 E HN 0.297 nan 8.360 nan 0.000 0.453 216 R N -0.044 120.451 120.500 -0.009 0.000 2.066 216 R HA -0.049 4.291 4.340 0.000 0.000 0.232 216 R C 2.624 178.915 176.300 -0.014 0.000 1.131 216 R CA 1.453 57.548 56.100 -0.010 0.000 0.955 216 R CB -0.287 30.010 30.300 -0.005 0.000 0.851 216 R HN 0.298 nan 8.270 nan 0.000 0.432 217 I N 1.011 121.572 120.570 -0.014 0.000 2.208 217 I HA -0.278 3.892 4.170 0.000 0.000 0.245 217 I C 2.047 178.145 176.117 -0.032 0.000 1.097 217 I CA 1.539 62.827 61.300 -0.021 0.000 1.363 217 I CB -0.276 37.712 38.000 -0.021 0.000 1.051 217 I HN 0.274 nan 8.210 nan 0.000 0.413 218 E N 0.557 120.737 120.200 -0.033 0.000 2.106 218 E HA -0.256 4.094 4.350 0.000 0.000 0.192 218 E C 2.019 178.594 176.600 -0.043 0.000 0.984 218 E CA 1.442 57.816 56.400 -0.044 0.000 0.806 218 E CB -0.049 29.624 29.700 -0.044 0.000 0.750 218 E HN 0.635 nan 8.360 nan 0.000 0.458 219 E N 1.178 121.358 120.200 -0.034 0.000 2.072 219 E HA -0.198 4.152 4.350 0.000 0.000 0.190 219 E C 1.805 178.387 176.600 -0.030 0.000 0.982 219 E CA 1.133 57.514 56.400 -0.032 0.000 0.803 219 E CB -0.092 29.594 29.700 -0.024 0.000 0.755 219 E HN 0.119 nan 8.360 nan 0.000 0.453 220 E N -0.157 120.027 120.200 -0.027 0.000 2.489 220 E HA 0.089 4.439 4.350 0.000 0.000 0.193 220 E C 1.588 178.169 176.600 -0.031 0.000 1.057 220 E CA 0.498 56.883 56.400 -0.025 0.000 0.866 220 E CB 0.146 29.834 29.700 -0.019 0.000 0.916 220 E HN 0.435 nan 8.360 nan 0.000 0.500 221 A N 0.691 123.487 122.820 -0.040 0.000 1.935 221 A HA -0.117 4.203 4.320 0.000 0.000 0.214 221 A C 1.968 179.520 177.584 -0.054 0.000 1.178 221 A CA 1.045 53.052 52.037 -0.051 0.000 0.640 221 A CB -0.215 18.747 19.000 -0.062 0.000 0.825 221 A HN 0.332 nan 8.150 nan 0.000 0.447 222 E N 0.314 120.483 120.200 -0.052 0.000 2.028 222 E HA -0.210 4.140 4.350 0.000 0.000 0.191 222 E C 0.877 177.454 176.600 -0.038 0.000 0.988 222 E CA 1.270 57.640 56.400 -0.050 0.000 0.799 222 E CB -0.209 29.462 29.700 -0.048 0.000 0.755 222 E HN 0.482 nan 8.360 nan 0.000 0.447 223 D N -0.212 120.169 120.400 -0.031 0.000 2.411 223 D HA -0.118 4.522 4.640 0.000 0.000 0.226 223 D C 0.568 176.854 176.300 -0.022 0.000 0.988 223 D CA 0.924 54.910 54.000 -0.024 0.000 0.938 223 D CB 0.247 41.035 40.800 -0.020 0.000 0.883 223 D HN 0.240 nan 8.370 nan 0.000 0.525 224 A N -0.332 122.472 122.820 -0.027 0.000 2.594 224 A HA 0.475 4.795 4.320 0.000 0.000 0.287 224 A C 1.349 178.918 177.584 -0.026 0.000 1.227 224 A CA 0.333 52.356 52.037 -0.024 0.000 0.952 224 A CB 0.129 19.114 19.000 -0.026 0.000 1.161 224 A HN 0.086 nan 8.150 nan 0.000 0.524 225 G N 0.250 109.034 108.800 -0.027 0.000 2.356 225 G HA2 -0.233 3.727 3.960 0.000 0.000 0.296 225 G HA3 -0.233 3.727 3.960 0.000 0.000 0.296 225 G C -0.139 174.735 174.900 -0.043 0.000 1.022 225 G CA 0.839 45.924 45.100 -0.025 0.000 0.961 225 G HN 0.613 nan 8.290 nan 0.000 0.510 226 I N -0.641 119.887 120.570 -0.070 0.000 2.499 226 I HA 0.381 4.551 4.170 0.000 0.000 0.288 226 I C 0.520 176.546 176.117 -0.152 0.000 1.048 226 I CA -1.057 60.172 61.300 -0.118 0.000 1.062 226 I CB 1.840 39.778 38.000 -0.104 0.000 1.238 226 I HN 0.230 nan 8.210 nan 0.000 0.426 227 R N 5.266 125.621 120.500 -0.241 0.000 2.490 227 R HA 0.546 4.886 4.340 0.000 0.000 0.278 227 R C -1.306 174.850 176.300 -0.240 0.000 1.069 227 R CA -0.338 55.614 56.100 -0.247 0.000 1.080 227 R CB 1.293 31.388 30.300 -0.340 0.000 1.030 227 R HN 0.443 nan 8.270 nan 0.000 0.491 228 V N 7.183 126.995 119.914 -0.171 0.000 2.311 228 V HA 0.099 4.219 4.120 0.000 0.000 0.275 228 V C 1.451 177.477 176.094 -0.113 0.000 1.022 228 V CA -0.419 61.801 62.300 -0.134 0.000 0.830 228 V CB 1.222 32.988 31.823 -0.095 0.000 1.012 228 V HN 0.889 nan 8.190 nan 0.000 0.452 229 L N 3.244 124.394 121.223 -0.121 0.000 2.129 229 L HA -0.127 4.213 4.340 0.000 0.000 0.212 229 L C 1.210 178.090 176.870 0.017 0.000 1.087 229 L CA 1.362 56.165 54.840 -0.062 0.000 0.757 229 L CB -0.193 41.850 42.059 -0.025 0.000 0.896 229 L HN 0.889 nan 8.230 nan 0.000 0.434 230 N N -0.168 118.538 118.700 0.010 0.000 2.976 230 N HA 0.274 5.014 4.740 0.000 0.000 0.255 230 N C -2.774 172.760 175.510 0.039 0.000 1.312 230 N CA -1.457 51.623 53.050 0.049 0.000 0.897 230 N CB 0.584 39.096 38.487 0.041 0.000 1.184 230 N HN 0.052 nan 8.380 nan 0.000 0.497 231 P HA 0.199 nan 4.420 nan 0.000 0.276 231 P C -0.214 177.099 177.300 0.022 0.000 1.261 231 P CA 0.008 63.086 63.100 -0.038 0.000 0.800 231 P CB 0.998 32.602 31.700 -0.159 0.000 1.066 232 T N 0.697 115.219 114.554 -0.053 0.000 2.918 232 T HA 0.381 4.731 4.350 0.000 0.000 0.283 232 T C -0.708 173.945 174.700 -0.078 0.000 1.001 232 T CA 0.248 62.373 62.100 0.041 0.000 1.041 232 T CB 0.131 69.006 68.868 0.010 0.000 1.028 232 T HN 0.210 nan 8.240 nan 0.000 0.511 233 Y N 0.752 121.050 120.300 -0.003 0.000 2.338 233 Y HA 0.542 5.092 4.550 0.000 0.000 0.328 233 Y C -0.165 175.734 175.900 -0.001 0.000 0.965 233 Y CA -0.830 57.269 58.100 -0.001 0.000 1.208 233 Y CB 1.139 39.600 38.460 0.001 0.000 1.132 233 Y HN 0.288 nan 8.280 nan 0.000 0.469 234 V N 2.488 122.447 119.914 0.076 0.000 2.919 234 V HA 0.505 4.625 4.120 0.000 0.000 0.316 234 V C -0.719 175.404 176.094 0.049 0.000 1.077 234 V CA -1.341 60.989 62.300 0.051 0.000 0.977 234 V CB 2.097 33.928 31.823 0.013 0.000 1.039 234 V HN 0.559 nan 8.190 nan 0.000 0.441 235 E N 1.567 121.790 120.200 0.039 0.000 2.259 235 E HA 0.588 4.938 4.350 0.000 0.000 0.281 235 E C -0.975 175.637 176.600 0.019 0.000 1.027 235 E CA -0.473 55.947 56.400 0.033 0.000 0.838 235 E CB 1.319 31.036 29.700 0.029 0.000 1.066 235 E HN 0.333 nan 8.360 nan 0.000 0.401 236 V N 1.228 121.152 119.914 0.017 0.000 2.501 236 V HA 0.766 4.886 4.120 0.000 0.000 0.277 236 V C -0.102 175.997 176.094 0.009 0.000 1.004 236 V CA 0.070 62.375 62.300 0.009 0.000 0.862 236 V CB 0.259 32.083 31.823 0.001 0.000 1.035 236 V HN 0.861 nan 8.190 nan 0.000 0.448 237 E N 0.000 120.205 120.200 0.008 0.000 2.725 237 E HA 0.000 4.350 4.350 0.000 0.000 0.291 237 E CA 0.000 nan 56.400 nan 0.000 0.976 237 E CB 0.000 nan 29.700 nan 0.000 0.812 237 E HN 0.000 nan 8.360 nan 0.000 0.440