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 1kd1_1_Z 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 68.875 68.868 0.012 0.000 0.612 96 E N 1.205 121.420 120.200 0.025 0.000 2.392 96 E HA 0.723 5.073 4.350 0.000 0.000 0.269 96 E C -1.164 175.466 176.600 0.051 0.000 0.924 96 E CA -1.152 55.268 56.400 0.035 0.000 0.784 96 E CB 1.493 31.213 29.700 0.033 0.000 1.292 96 E HN 0.117 nan 8.360 nan 0.000 0.447 97 L N 1.696 122.964 121.223 0.075 0.000 2.349 97 L HA 0.287 4.627 4.340 0.000 0.000 0.275 97 L C -0.038 176.925 176.870 0.155 0.000 1.115 97 L CA -0.383 54.535 54.840 0.131 0.000 0.820 97 L CB 0.807 42.967 42.059 0.168 0.000 1.135 97 L HN 0.480 nan 8.230 nan 0.000 0.445 98 Q N 2.424 122.291 119.800 0.112 0.000 2.331 98 Q HA 0.537 4.877 4.340 0.000 0.000 0.272 98 Q C -0.878 174.993 176.000 -0.215 0.000 1.062 98 Q CA -0.628 55.177 55.803 0.004 0.000 0.806 98 Q CB 2.619 31.347 28.738 -0.017 0.000 1.312 98 Q HN 0.722 nan 8.270 nan 0.000 0.431 99 A N 2.668 125.188 122.820 -0.501 0.000 2.327 99 A HA 0.550 4.870 4.320 0.000 0.000 0.283 99 A C 0.108 177.459 177.584 -0.387 0.000 1.127 99 A CA -0.369 51.140 52.037 -0.880 0.000 0.810 99 A CB 0.529 18.805 19.000 -1.207 0.000 1.066 99 A HN 0.640 nan 8.150 nan 0.000 0.492 100 R N 0.670 120.986 120.500 -0.307 0.000 2.707 100 R HA 0.482 4.822 4.340 0.000 0.000 0.270 100 R C 1.016 177.227 176.300 -0.148 0.000 1.083 100 R CA 0.897 56.894 56.100 -0.172 0.000 1.182 100 R CB 0.279 30.503 30.300 -0.126 0.000 1.084 100 R HN 1.554 nan 8.270 nan 0.000 0.528 101 G N 0.508 109.246 108.800 -0.104 0.000 2.752 101 G HA2 -0.280 3.680 3.960 0.000 0.000 0.234 101 G HA3 -0.280 3.680 3.960 0.000 0.000 0.234 101 G C -0.274 174.579 174.900 -0.078 0.000 1.367 101 G CA -0.690 44.356 45.100 -0.088 0.000 0.879 101 G HN 0.499 nan 8.290 nan 0.000 0.563 102 L N 1.191 122.372 121.223 -0.070 0.000 2.437 102 L HA 0.222 4.562 4.340 0.000 0.000 0.243 102 L C 2.095 178.938 176.870 -0.045 0.000 1.346 102 L CA 0.180 54.991 54.840 -0.049 0.000 1.233 102 L CB -0.448 41.586 42.059 -0.042 0.000 1.436 102 L HN 0.677 nan 8.230 nan 0.000 0.416 103 T N -0.415 114.113 114.554 -0.044 0.000 2.788 103 T HA -0.111 4.239 4.350 0.000 0.000 0.268 103 T C 1.663 176.374 174.700 0.020 0.000 1.044 103 T CA 1.319 63.404 62.100 -0.024 0.000 1.139 103 T CB 0.053 68.901 68.868 -0.032 0.000 0.867 103 T HN 0.468 nan 8.240 nan 0.000 0.454 104 E N 1.009 121.223 120.200 0.023 0.000 2.427 104 E HA 0.072 4.422 4.350 0.000 0.000 0.196 104 E C 0.900 177.543 176.600 0.072 0.000 1.028 104 E CA 0.116 56.543 56.400 0.044 0.000 0.864 104 E CB -0.040 29.677 29.700 0.029 0.000 0.813 104 E HN 0.455 nan 8.360 nan 0.000 0.514 105 K N 1.670 122.121 120.400 0.086 0.000 2.524 105 K HA 0.004 4.324 4.320 0.000 0.000 0.279 105 K C -0.470 176.304 176.600 0.290 0.000 0.993 105 K CA 0.651 57.031 56.287 0.154 0.000 1.030 105 K CB 0.440 33.024 32.500 0.140 0.000 0.891 105 K HN -0.186 nan 8.250 nan 0.000 0.488 106 T N 6.324 120.976 114.554 0.163 0.000 2.856 106 T HA 0.417 4.767 4.350 0.000 0.000 0.283 106 T C -2.464 172.066 174.700 -0.283 0.000 1.008 106 T CA -1.336 60.722 62.100 -0.070 0.000 0.997 106 T CB 1.749 70.566 68.868 -0.085 0.000 0.992 106 T HN 0.555 nan 8.240 nan 0.000 0.454 107 P HA 0.298 nan 4.420 nan 0.000 0.279 107 P C -1.325 175.786 177.300 -0.315 0.000 1.252 107 P CA -0.574 62.095 63.100 -0.719 0.000 0.811 107 P CB 0.836 31.804 31.700 -1.220 0.000 1.035 108 D N 2.049 122.352 120.400 -0.162 0.000 2.280 108 D HA 0.370 5.010 4.640 0.000 0.000 0.236 108 D C -0.596 175.650 176.300 -0.088 0.000 1.082 108 D CA -0.373 53.569 54.000 -0.098 0.000 0.834 108 D CB 1.100 41.872 40.800 -0.047 0.000 1.100 108 D HN 0.253 nan 8.370 nan 0.000 0.486 109 L N 1.312 122.485 121.223 -0.084 0.000 2.370 109 L HA 0.324 4.664 4.340 0.000 0.000 0.266 109 L C 0.849 177.693 176.870 -0.043 0.000 1.002 109 L CA -1.145 53.657 54.840 -0.064 0.000 0.818 109 L CB 2.065 44.077 42.059 -0.078 0.000 1.325 109 L HN 0.500 nan 8.230 nan 0.000 0.418 110 S N -0.617 115.065 115.700 -0.030 0.000 2.569 110 S HA -0.018 4.452 4.470 0.000 0.000 0.274 110 S C 0.603 175.189 174.600 -0.023 0.000 1.353 110 S CA -0.404 57.783 58.200 -0.022 0.000 1.023 110 S CB 0.655 63.846 63.200 -0.015 0.000 0.876 110 S HN 0.654 nan 8.310 nan 0.000 0.540 111 D N 0.989 121.378 120.400 -0.018 0.000 2.104 111 D HA -0.147 4.493 4.640 0.000 0.000 0.194 111 D C 1.795 178.086 176.300 -0.015 0.000 0.994 111 D CA 1.858 55.848 54.000 -0.017 0.000 0.830 111 D CB -0.367 40.425 40.800 -0.014 0.000 0.959 111 D HN 0.830 nan 8.370 nan 0.000 0.452 112 E N 1.024 121.217 120.200 -0.012 0.000 2.077 112 E HA -0.159 4.191 4.350 0.000 0.000 0.193 112 E C 1.408 178.002 176.600 -0.010 0.000 0.989 112 E CA 1.291 57.686 56.400 -0.009 0.000 0.800 112 E CB -0.078 29.618 29.700 -0.007 0.000 0.746 112 E HN 0.099 nan 8.360 nan 0.000 0.452 113 D N -0.398 119.994 120.400 -0.013 0.000 2.117 113 D HA -0.075 4.565 4.640 0.000 0.000 0.198 113 D C 1.722 178.010 176.300 -0.019 0.000 0.982 113 D CA 1.659 55.651 54.000 -0.014 0.000 0.828 113 D CB -0.496 40.293 40.800 -0.019 0.000 0.967 113 D HN 0.310 nan 8.370 nan 0.000 0.464 114 A N 0.506 123.310 122.820 -0.027 0.000 2.015 114 A HA -0.153 4.167 4.320 0.000 0.000 0.219 114 A C 2.114 179.686 177.584 -0.020 0.000 1.163 114 A CA 1.338 53.355 52.037 -0.033 0.000 0.646 114 A CB -0.397 18.578 19.000 -0.041 0.000 0.806 114 A HN 0.131 nan 8.150 nan 0.000 0.448 115 R N -0.186 120.306 120.500 -0.013 0.000 2.057 115 R HA 0.018 4.358 4.340 0.000 0.000 0.229 115 R C 1.855 178.156 176.300 0.002 0.000 1.136 115 R CA 1.345 57.442 56.100 -0.005 0.000 0.952 115 R CB -0.402 29.895 30.300 -0.005 0.000 0.848 115 R HN 0.469 nan 8.270 nan 0.000 0.430 116 L N 0.990 122.214 121.223 0.001 0.000 2.131 116 L HA -0.186 4.154 4.340 0.000 0.000 0.210 116 L C 2.509 179.388 176.870 0.015 0.000 1.092 116 L CA 0.676 55.520 54.840 0.007 0.000 0.759 116 L CB -0.442 41.620 42.059 0.005 0.000 0.903 116 L HN 0.304 nan 8.230 nan 0.000 0.435 117 L N -0.512 120.717 121.223 0.009 0.000 2.027 117 L HA -0.161 4.179 4.340 0.000 0.000 0.206 117 L C 2.466 179.357 176.870 0.034 0.000 1.074 117 L CA 1.939 56.788 54.840 0.015 0.000 0.745 117 L CB -0.593 41.460 42.059 -0.009 0.000 0.898 117 L HN 0.065 nan 8.230 nan 0.000 0.433 118 T N -0.822 113.744 114.554 0.020 0.000 2.803 118 T HA -0.248 4.102 4.350 0.000 0.000 0.269 118 T C 1.733 176.483 174.700 0.083 0.000 1.052 118 T CA 1.633 63.761 62.100 0.046 0.000 1.136 118 T CB -0.131 68.749 68.868 0.019 0.000 0.864 118 T HN 0.481 nan 8.240 nan 0.000 0.467 119 Q N 0.785 120.615 119.800 0.050 0.000 2.016 119 Q HA -0.104 4.237 4.340 0.000 0.000 0.200 119 Q C 2.541 178.571 176.000 0.050 0.000 0.978 119 Q CA 1.233 57.060 55.803 0.040 0.000 0.833 119 Q CB -0.093 28.657 28.738 0.021 0.000 0.895 119 Q HN 0.358 nan 8.270 nan 0.000 0.427 120 R N -0.354 120.179 120.500 0.055 0.000 2.103 120 R HA -0.240 4.100 4.340 0.000 0.000 0.242 120 R C 2.466 178.813 176.300 0.078 0.000 1.142 120 R CA 1.928 58.063 56.100 0.058 0.000 0.960 120 R CB -0.558 29.777 30.300 0.059 0.000 0.858 120 R HN 0.526 nan 8.270 nan 0.000 0.439 121 H N 0.127 119.198 119.070 0.001 0.000 2.423 121 H HA -0.095 4.461 4.556 0.000 0.000 0.297 121 H C 2.044 177.371 175.328 -0.002 0.000 1.075 121 H CA 1.549 57.597 56.048 -0.001 0.000 1.342 121 H CB 0.089 29.849 29.762 -0.004 0.000 1.395 121 H HN 0.204 nan 8.280 nan 0.000 0.530 122 R N 0.421 120.913 120.500 -0.013 0.000 2.057 122 R HA -0.047 4.293 4.340 0.000 0.000 0.224 122 R C 2.375 178.626 176.300 -0.082 0.000 1.136 122 R CA 1.133 57.189 56.100 -0.074 0.000 0.968 122 R CB -0.152 30.160 30.300 0.019 0.000 0.863 122 R HN 0.166 nan 8.270 nan 0.000 0.433 123 V N 0.818 120.710 119.914 -0.036 0.000 2.295 123 V HA -0.068 4.052 4.120 0.000 0.000 0.246 123 V C 1.577 177.651 176.094 -0.033 0.000 1.049 123 V CA 1.590 63.873 62.300 -0.029 0.000 1.024 123 V CB -1.171 30.646 31.823 -0.010 0.000 0.648 123 V HN 0.809 nan 8.190 nan 0.000 0.447 124 G N 0.962 109.743 108.800 -0.031 0.000 2.645 124 G HA2 -0.261 3.699 3.960 0.000 0.000 0.246 124 G HA3 -0.261 3.699 3.960 0.000 0.000 0.246 124 G C -0.228 174.687 174.900 0.025 0.000 1.322 124 G CA 0.423 45.508 45.100 -0.025 0.000 0.898 124 G HN 0.909 nan 8.290 nan 0.000 0.573 125 K N -1.052 119.355 120.400 0.012 0.000 2.578 125 K HA 0.705 5.025 4.320 0.000 0.000 0.287 125 K C -2.984 173.531 176.600 -0.142 0.000 1.010 125 K CA -1.329 54.978 56.287 0.033 0.000 0.889 125 K CB 1.736 34.325 32.500 0.149 0.000 1.514 125 K HN 0.640 nan 8.250 nan 0.000 0.424 126 P HA 0.140 nan 4.420 nan 0.000 0.276 126 P C -0.033 176.952 177.300 -0.524 0.000 1.261 126 P CA -0.362 62.378 63.100 -0.599 0.000 0.800 126 P CB 0.826 31.937 31.700 -0.982 0.000 1.066 127 Q N -0.528 119.083 119.800 -0.314 0.000 2.170 127 Q HA -0.043 4.297 4.340 0.000 0.000 0.203 127 Q C 0.014 176.013 176.000 -0.002 0.000 0.976 127 Q CA 0.540 56.275 55.803 -0.115 0.000 0.858 127 Q CB -0.483 28.226 28.738 -0.049 0.000 0.907 127 Q HN 0.428 nan 8.270 nan 0.000 0.433 128 F N 1.221 121.097 119.950 -0.124 0.000 2.943 128 F HA -0.247 4.280 4.527 0.000 0.000 0.258 128 F C -0.098 175.761 175.800 0.098 0.000 0.995 128 F CA -0.423 57.464 58.000 -0.187 0.000 0.896 128 F CB -1.238 37.505 39.000 -0.430 0.000 0.821 128 F HN 0.171 nan 8.300 nan 0.000 0.828 129 N N 0.790 119.688 118.700 0.330 0.000 2.472 129 N HA 0.341 5.081 4.740 0.000 0.000 0.289 129 N C 0.235 176.006 175.510 0.435 0.000 1.156 129 N CA -0.822 52.378 53.050 0.251 0.000 0.940 129 N CB 0.975 39.420 38.487 -0.071 0.000 1.200 129 N HN 0.304 nan 8.380 nan 0.000 0.511 130 R N 1.002 121.645 120.500 0.239 0.000 2.623 130 R HA -0.066 4.274 4.340 0.000 0.000 0.271 130 R C 0.356 176.764 176.300 0.179 0.000 1.043 130 R CA -0.149 55.992 56.100 0.068 0.000 1.083 130 R CB 0.412 30.683 30.300 -0.049 0.000 0.974 130 R HN 0.564 nan 8.270 nan 0.000 0.436 131 Q N 3.700 123.516 119.800 0.027 0.000 2.263 131 Q HA -0.130 4.210 4.340 0.000 0.000 0.289 131 Q C -0.807 175.226 176.000 0.055 0.000 1.061 131 Q CA 0.309 56.161 55.803 0.082 0.000 0.927 131 Q CB 0.583 29.324 28.738 0.005 0.000 1.154 131 Q HN 0.718 nan 8.270 nan 0.000 0.378 132 D N 0.984 121.427 120.400 0.073 0.000 3.077 132 D HA -0.256 4.384 4.640 0.000 0.000 0.212 132 D C 0.915 177.059 176.300 -0.259 0.000 1.125 132 D CA 1.500 55.384 54.000 -0.194 0.000 0.970 132 D CB -1.511 39.191 40.800 -0.164 0.000 1.110 132 D HN 0.990 nan 8.370 nan 0.000 0.419 133 H N 0.390 119.460 119.070 -0.001 0.000 2.460 133 H HA -0.196 4.360 4.556 0.000 0.000 0.297 133 H C 1.736 177.060 175.328 -0.007 0.000 1.103 133 H CA 2.065 58.116 56.048 0.005 0.000 1.292 133 H CB -0.674 29.129 29.762 0.068 0.000 1.376 133 H HN 0.652 nan 8.280 nan 0.000 0.531 134 H N 0.019 118.638 119.070 -0.752 0.000 2.555 134 H HA 0.224 4.780 4.556 0.000 0.000 0.269 134 H C 1.706 176.918 175.328 -0.194 0.000 0.988 134 H CA 0.341 56.098 56.048 -0.486 0.000 1.178 134 H CB 0.075 29.502 29.762 -0.559 0.000 1.373 134 H HN 0.267 nan 8.280 nan 0.000 0.588 135 K N -0.554 119.468 120.400 -0.629 0.000 2.352 135 K HA 0.122 4.442 4.320 0.000 0.000 0.194 135 K C -0.064 176.424 176.600 -0.186 0.000 1.038 135 K CA 0.187 56.243 56.287 -0.385 0.000 1.023 135 K CB 0.562 32.808 32.500 -0.423 0.000 0.840 135 K HN -0.012 nan 8.250 nan 0.000 0.519 136 K N 0.625 120.937 120.400 -0.146 0.000 2.535 136 K HA 0.197 4.517 4.320 0.000 0.000 0.250 136 K C -0.162 176.417 176.600 -0.034 0.000 0.948 136 K CA -0.248 55.994 56.287 -0.075 0.000 0.796 136 K CB 1.412 33.870 32.500 -0.070 0.000 1.216 136 K HN -0.269 nan 8.250 nan 0.000 0.432 137 K N 1.709 122.099 120.400 -0.017 0.000 2.147 137 K HA -0.155 4.165 4.320 0.000 0.000 0.205 137 K C 1.365 177.971 176.600 0.009 0.000 1.049 137 K CA 1.555 57.845 56.287 0.006 0.000 0.936 137 K CB 0.082 32.585 32.500 0.005 0.000 0.722 137 K HN 0.534 nan 8.250 nan 0.000 0.446 138 R N 0.439 120.937 120.500 -0.003 0.000 2.237 138 R HA -0.002 4.338 4.340 0.000 0.000 0.219 138 R C 0.291 176.591 176.300 0.000 0.000 1.080 138 R CA 0.525 56.623 56.100 -0.003 0.000 0.995 138 R CB -0.240 30.054 30.300 -0.011 0.000 0.875 138 R HN -0.154 nan 8.270 nan 0.000 0.462 139 V N 2.830 122.747 119.914 0.004 0.000 2.383 139 V HA 0.163 4.283 4.120 0.000 0.000 0.275 139 V C 0.387 176.514 176.094 0.054 0.000 1.036 139 V CA -0.577 61.731 62.300 0.014 0.000 0.889 139 V CB 1.242 33.066 31.823 0.002 0.000 0.985 139 V HN 0.452 nan 8.190 nan 0.000 0.459 140 S N 2.987 118.710 115.700 0.038 0.000 2.693 140 S HA 0.182 4.652 4.470 0.000 0.000 0.276 140 S C 1.278 175.891 174.600 0.023 0.000 1.192 140 S CA 0.305 58.529 58.200 0.040 0.000 0.994 140 S CB 1.459 64.667 63.200 0.013 0.000 1.012 140 S HN 0.676 nan 8.310 nan 0.000 0.550 141 T N 1.159 115.680 114.554 -0.055 0.000 2.833 141 T HA -0.034 4.317 4.350 0.000 0.000 0.269 141 T C 1.074 175.736 174.700 -0.064 0.000 1.054 141 T CA 1.377 63.352 62.100 -0.209 0.000 1.135 141 T CB -0.762 67.941 68.868 -0.276 0.000 0.869 141 T HN 0.790 nan 8.240 nan 0.000 0.466 142 S N 1.515 117.209 115.700 -0.010 0.000 2.642 142 S HA -0.073 4.397 4.470 0.000 0.000 0.308 142 S C -0.206 174.436 174.600 0.069 0.000 1.255 142 S CA -0.484 57.741 58.200 0.041 0.000 1.057 142 S CB -0.166 63.047 63.200 0.022 0.000 0.785 142 S HN 0.509 nan 8.310 nan 0.000 0.500 143 W N 6.991 128.276 121.300 -0.026 0.000 2.303 143 W HA 0.292 4.952 4.660 0.000 0.000 0.318 143 W C -0.429 176.078 176.519 -0.019 0.000 1.362 143 W CA -0.529 56.805 57.345 -0.017 0.000 1.234 143 W CB 0.377 29.816 29.460 -0.035 0.000 1.248 143 W HN 0.579 nan 8.180 nan 0.000 0.546 144 R N 5.310 125.199 120.500 -1.019 0.000 2.575 144 R HA 0.165 4.505 4.340 0.000 0.000 0.293 144 R C -0.416 175.204 176.300 -1.134 0.000 0.983 144 R CA -1.099 54.538 56.100 -0.772 0.000 0.887 144 R CB 1.985 32.044 30.300 -0.402 0.000 1.184 144 R HN 0.545 nan 8.270 nan 0.000 0.445 145 K N 4.642 124.696 120.400 -0.575 0.000 2.453 145 K HA 0.075 4.395 4.320 0.000 0.000 0.280 145 K C -1.859 174.586 176.600 -0.257 0.000 1.045 145 K CA -0.851 55.277 56.287 -0.264 0.000 1.059 145 K CB 0.438 32.941 32.500 0.004 0.000 0.901 145 K HN 0.234 nan 8.250 nan 0.000 0.475 146 P HA 0.053 nan 4.420 nan 0.000 0.271 146 P C -0.685 176.584 177.300 -0.053 0.000 1.233 146 P CA -0.030 62.992 63.100 -0.130 0.000 0.764 146 P CB 0.848 32.509 31.700 -0.065 0.000 0.825 147 R N 2.047 122.513 120.500 -0.057 0.000 2.335 147 R HA 0.144 4.484 4.340 0.000 0.000 0.210 147 R C 1.306 177.595 176.300 -0.019 0.000 0.892 147 R CA -0.114 55.968 56.100 -0.029 0.000 1.048 147 R CB 0.110 30.389 30.300 -0.035 0.000 1.067 147 R HN 0.507 nan 8.270 nan 0.000 0.524 148 G N 1.835 110.622 108.800 -0.023 0.000 2.321 148 G HA2 -0.103 3.857 3.960 0.000 0.000 0.237 148 G HA3 -0.103 3.857 3.960 0.000 0.000 0.237 148 G C 0.755 175.654 174.900 -0.003 0.000 1.282 148 G CA -0.282 44.809 45.100 -0.014 0.000 0.886 148 G HN 0.133 nan 8.290 nan 0.000 0.528 149 Q N 1.553 121.352 119.800 -0.001 0.000 2.364 149 Q HA -0.032 4.308 4.340 0.000 0.000 0.209 149 Q C 2.093 178.098 176.000 0.007 0.000 0.977 149 Q CA 0.925 56.730 55.803 0.004 0.000 0.885 149 Q CB 0.058 28.798 28.738 0.003 0.000 0.941 149 Q HN 0.709 nan 8.270 nan 0.000 0.464 150 L N -0.218 121.008 121.223 0.004 0.000 2.766 150 L HA 0.192 4.532 4.340 0.000 0.000 0.242 150 L C 0.850 177.726 176.870 0.010 0.000 1.136 150 L CA -0.375 54.469 54.840 0.007 0.000 0.933 150 L CB 0.482 42.543 42.059 0.004 0.000 1.241 150 L HN -0.118 nan 8.230 nan 0.000 0.522 151 S N 1.085 116.790 115.700 0.008 0.000 2.702 151 S HA -0.074 4.396 4.470 0.000 0.000 0.314 151 S C 1.453 176.069 174.600 0.025 0.000 1.244 151 S CA -0.120 58.087 58.200 0.012 0.000 1.058 151 S CB 0.422 63.627 63.200 0.007 0.000 0.783 151 S HN 0.167 nan 8.310 nan 0.000 0.503 152 K N 4.197 124.614 120.400 0.028 0.000 2.148 152 K HA -0.109 4.211 4.320 0.000 0.000 0.204 152 K C 2.053 178.685 176.600 0.054 0.000 1.050 152 K CA 1.269 57.579 56.287 0.037 0.000 0.942 152 K CB -0.376 32.145 32.500 0.036 0.000 0.724 152 K HN 0.827 nan 8.250 nan 0.000 0.446 153 Q N 1.125 120.963 119.800 0.064 0.000 2.020 153 Q HA -0.090 4.250 4.340 0.000 0.000 0.198 153 Q C 2.291 178.352 176.000 0.102 0.000 0.974 153 Q CA 1.041 56.902 55.803 0.097 0.000 0.829 153 Q CB 0.026 28.835 28.738 0.118 0.000 0.894 153 Q HN 0.139 nan 8.270 nan 0.000 0.433 154 R N 0.196 120.744 120.500 0.080 0.000 2.139 154 R HA -0.153 4.187 4.340 0.000 0.000 0.243 154 R C 1.727 178.070 176.300 0.071 0.000 1.145 154 R CA 1.558 57.705 56.100 0.078 0.000 0.976 154 R CB 0.029 30.357 30.300 0.047 0.000 0.866 154 R HN 0.203 nan 8.270 nan 0.000 0.449 155 R N -1.106 119.429 120.500 0.059 0.000 2.310 155 R HA 0.078 4.418 4.340 0.000 0.000 0.202 155 R C 0.776 177.111 176.300 0.058 0.000 0.933 155 R CA 0.539 56.669 56.100 0.051 0.000 1.054 155 R CB 0.458 30.782 30.300 0.039 0.000 0.985 155 R HN 0.439 nan 8.270 nan 0.000 0.489 156 G N 1.807 110.651 108.800 0.074 0.000 2.225 156 G HA2 -0.272 3.688 3.960 0.000 0.000 0.264 156 G HA3 -0.272 3.688 3.960 0.000 0.000 0.264 156 G C 0.048 174.985 174.900 0.063 0.000 1.060 156 G CA -0.260 44.887 45.100 0.079 0.000 0.833 156 G HN 0.255 nan 8.290 nan 0.000 0.498 157 I N 0.534 121.138 120.570 0.057 0.000 2.471 157 I HA 0.121 4.291 4.170 0.000 0.000 0.286 157 I C 1.241 177.385 176.117 0.045 0.000 1.079 157 I CA -0.265 61.062 61.300 0.045 0.000 1.398 157 I CB 0.867 38.891 38.000 0.039 0.000 1.403 157 I HN 0.199 nan 8.210 nan 0.000 0.530 158 K N 5.665 126.087 120.400 0.038 0.000 2.472 158 K HA 0.085 4.405 4.320 0.000 0.000 0.280 158 K C 0.922 177.538 176.600 0.027 0.000 1.028 158 K CA 1.080 57.387 56.287 0.033 0.000 1.045 158 K CB 0.188 32.703 32.500 0.025 0.000 0.902 158 K HN 0.949 nan 8.250 nan 0.000 0.478 159 G N 3.948 112.763 108.800 0.026 0.000 2.218 159 G HA2 -0.166 3.794 3.960 0.000 0.000 0.216 159 G HA3 -0.166 3.794 3.960 0.000 0.000 0.216 159 G C 0.485 175.402 174.900 0.027 0.000 0.994 159 G CA -0.205 44.905 45.100 0.018 0.000 0.637 159 G HN 0.590 nan 8.290 nan 0.000 0.505 160 K N 1.366 121.793 120.400 0.045 0.000 2.437 160 K HA 0.478 4.798 4.320 0.000 0.000 0.198 160 K C 1.167 177.820 176.600 0.088 0.000 1.024 160 K CA 0.761 57.087 56.287 0.066 0.000 1.148 160 K CB 0.122 32.665 32.500 0.072 0.000 0.860 160 K HN 1.739 nan 8.250 nan 0.000 0.515 161 G N 1.513 110.351 108.800 0.063 0.000 2.692 161 G HA2 -0.165 3.795 3.960 0.000 0.000 0.686 161 G HA3 -0.165 3.795 3.960 0.000 0.000 0.686 161 G C -1.252 173.694 174.900 0.076 0.000 1.243 161 G CA -0.927 44.210 45.100 0.060 0.000 0.782 161 G HN 0.123 nan 8.290 nan 0.000 0.625 162 D N 0.607 121.000 120.400 -0.012 0.000 2.304 162 D HA 0.502 5.142 4.640 0.000 0.000 0.250 162 D C 0.701 177.064 176.300 0.106 0.000 1.107 162 D CA 0.474 54.475 54.000 0.003 0.000 0.885 162 D CB 1.360 42.023 40.800 -0.229 0.000 1.192 162 D HN 0.353 nan 8.370 nan 0.000 0.436 163 T N 1.139 115.793 114.554 0.167 0.000 2.889 163 T HA 0.180 4.530 4.350 0.000 0.000 0.291 163 T C 0.347 174.996 174.700 -0.085 0.000 0.995 163 T CA -0.566 61.629 62.100 0.159 0.000 1.092 163 T CB 1.083 70.091 68.868 0.233 0.000 0.954 163 T HN -0.007 nan 8.240 nan 0.000 0.506 164 V N 5.090 124.695 119.914 -0.515 0.000 2.493 164 V HA 0.136 4.256 4.120 0.000 0.000 0.292 164 V C 0.544 176.476 176.094 -0.270 0.000 1.016 164 V CA 0.730 62.530 62.300 -0.833 0.000 1.097 164 V CB -0.077 31.084 31.823 -1.102 0.000 0.947 164 V HN 0.829 nan 8.190 nan 0.000 0.479 165 E N 2.556 122.698 120.200 -0.097 0.000 2.393 165 E HA 0.589 4.939 4.350 0.000 0.000 0.273 165 E C 0.643 177.316 176.600 0.122 0.000 0.918 165 E CA -0.387 56.077 56.400 0.106 0.000 0.773 165 E CB 2.040 31.899 29.700 0.267 0.000 1.275 165 E HN 0.524 nan 8.360 nan 0.000 0.451 166 A N 1.245 124.104 122.820 0.066 0.000 2.019 166 A HA -0.088 4.232 4.320 0.000 0.000 0.219 166 A C 1.900 179.523 177.584 0.065 0.000 1.164 166 A CA 1.843 53.907 52.037 0.045 0.000 0.644 166 A CB -0.920 18.092 19.000 0.020 0.000 0.805 166 A HN 0.727 nan 8.150 nan 0.000 0.449 167 G N -1.598 107.236 108.800 0.057 0.000 2.516 167 G HA2 -0.186 3.774 3.960 0.000 0.000 0.221 167 G HA3 -0.186 3.774 3.960 0.000 0.000 0.221 167 G C 1.057 175.880 174.900 -0.127 0.000 1.107 167 G CA 0.941 46.009 45.100 -0.055 0.000 0.747 167 G HN 0.498 nan 8.290 nan 0.000 0.567 168 F N 0.519 120.476 119.950 0.012 0.000 2.765 168 F HA 0.317 4.844 4.527 0.000 0.000 0.302 168 F C 1.561 177.374 175.800 0.022 0.000 1.111 168 F CA -0.389 57.640 58.000 0.049 0.000 1.359 168 F CB 0.227 39.309 39.000 0.136 0.000 1.097 168 F HN -0.176 nan 8.300 nan 0.000 0.577 169 R N 1.203 121.785 120.500 0.137 0.000 2.758 169 R HA 0.037 4.377 4.340 0.000 0.000 0.263 169 R C 0.683 177.018 176.300 0.059 0.000 1.010 169 R CA 0.198 56.342 56.100 0.073 0.000 1.114 169 R CB 0.166 30.487 30.300 0.034 0.000 0.985 169 R HN 0.186 nan 8.270 nan 0.000 0.439 170 S N 1.777 117.507 115.700 0.049 0.000 2.632 170 S HA 0.423 4.893 4.470 0.000 0.000 0.271 170 S C -2.400 172.214 174.600 0.025 0.000 1.260 170 S CA -1.504 56.720 58.200 0.040 0.000 1.010 170 S CB 1.140 64.365 63.200 0.042 0.000 0.965 170 S HN 0.268 nan 8.310 nan 0.000 0.534 171 P HA 0.077 nan 4.420 nan 0.000 0.260 171 P C 0.866 178.174 177.300 0.014 0.000 1.172 171 P CA 0.245 63.353 63.100 0.013 0.000 0.760 171 P CB 0.066 31.773 31.700 0.013 0.000 0.773 172 T N 3.187 117.747 114.554 0.010 0.000 2.624 172 T HA -0.292 4.058 4.350 0.000 0.000 0.268 172 T C 1.753 176.461 174.700 0.013 0.000 1.041 172 T CA 2.189 64.296 62.100 0.011 0.000 1.159 172 T CB -0.576 68.297 68.868 0.008 0.000 0.863 172 T HN 0.497 nan 8.240 nan 0.000 0.434 173 A N -0.169 122.657 122.820 0.010 0.000 2.076 173 A HA -0.020 4.300 4.320 0.000 0.000 0.220 173 A C 2.287 179.879 177.584 0.014 0.000 1.160 173 A CA 1.530 53.573 52.037 0.010 0.000 0.653 173 A CB -0.322 18.681 19.000 0.006 0.000 0.801 173 A HN 0.447 nan 8.150 nan 0.000 0.455 174 V N -1.399 118.525 119.914 0.017 0.000 3.572 174 V HA 0.125 4.245 4.120 0.000 0.000 0.260 174 V C 1.089 177.202 176.094 0.031 0.000 1.324 174 V CA -0.102 62.212 62.300 0.023 0.000 1.068 174 V CB -0.378 31.458 31.823 0.021 0.000 0.837 174 V HN 0.574 nan 8.190 nan 0.000 0.450 175 R N 1.268 121.785 120.500 0.028 0.000 2.504 175 R HA 0.077 4.417 4.340 0.000 0.000 0.302 175 R C 1.336 177.657 176.300 0.035 0.000 0.893 175 R CA 1.424 57.542 56.100 0.030 0.000 1.138 175 R CB -0.365 29.949 30.300 0.024 0.000 0.880 175 R HN 0.570 nan 8.270 nan 0.000 0.415 176 G N 3.046 111.869 108.800 0.039 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 -0.064 174.876 174.900 0.067 0.000 0.984 176 G CA 0.279 45.406 45.100 0.046 0.000 0.633 176 G HN 0.585 nan 8.290 nan 0.000 0.525 177 K N 0.949 121.392 120.400 0.071 0.000 2.295 177 K HA 0.284 4.604 4.320 0.000 0.000 0.270 177 K C 0.616 177.298 176.600 0.137 0.000 1.011 177 K CA -0.639 55.711 56.287 0.104 0.000 0.953 177 K CB 0.454 33.002 32.500 0.080 0.000 0.956 177 K HN 0.389 nan 8.250 nan 0.000 0.477 178 H N 4.532 123.646 119.070 0.074 0.000 2.771 178 H HA 0.010 4.566 4.556 0.000 0.000 0.364 178 H C -1.617 173.748 175.328 0.061 0.000 1.133 178 H CA -1.355 54.740 56.048 0.078 0.000 1.423 178 H CB 1.164 30.996 29.762 0.117 0.000 1.425 178 H HN 0.435 nan 8.280 nan 0.000 0.606 179 P HA -0.184 nan 4.420 nan 0.000 0.222 179 P C 1.198 178.564 177.300 0.108 0.000 1.142 179 P CA 1.617 64.713 63.100 -0.007 0.000 0.788 179 P CB 0.093 31.731 31.700 -0.104 0.000 0.767 180 S N -1.688 114.225 115.700 0.354 0.000 2.489 180 S HA 0.180 4.650 4.470 0.000 0.000 0.228 180 S C 1.811 176.403 174.600 -0.014 0.000 0.995 180 S CA 0.950 59.261 58.200 0.184 0.000 0.934 180 S CB -0.999 62.368 63.200 0.279 0.000 0.771 180 S HN 0.332 nan 8.310 nan 0.000 0.522 181 G N -0.006 108.819 108.800 0.041 0.000 2.218 181 G HA2 -0.189 3.771 3.960 0.000 0.000 0.216 181 G HA3 -0.189 3.771 3.960 0.000 0.000 0.216 181 G C 0.004 174.872 174.900 -0.055 0.000 0.994 181 G CA -0.301 44.764 45.100 -0.058 0.000 0.637 181 G HN 0.486 nan 8.290 nan 0.000 0.505 182 F N 1.913 121.882 119.950 0.031 0.000 2.496 182 F HA 0.435 4.962 4.527 0.000 0.000 0.344 182 F C 1.010 176.821 175.800 0.018 0.000 1.155 182 F CA -0.083 57.912 58.000 -0.008 0.000 1.302 182 F CB 0.608 39.556 39.000 -0.085 0.000 1.159 182 F HN -0.074 nan 8.300 nan 0.000 0.595 183 E N 2.571 122.924 120.200 0.256 0.000 2.174 183 E HA 0.148 4.498 4.350 0.000 0.000 0.282 183 E C -0.546 176.115 176.600 0.102 0.000 0.992 183 E CA -0.376 56.109 56.400 0.143 0.000 0.803 183 E CB 1.232 30.992 29.700 0.099 0.000 1.090 183 E HN 0.584 nan 8.360 nan 0.000 0.396 184 E N 1.078 121.325 120.200 0.079 0.000 2.373 184 E HA 0.312 4.662 4.350 0.000 0.000 0.263 184 E C -0.591 176.010 176.600 0.002 0.000 1.073 184 E CA -0.424 55.991 56.400 0.026 0.000 0.894 184 E CB 1.456 31.184 29.700 0.048 0.000 1.008 184 E HN 0.101 nan 8.360 nan 0.000 0.420 185 V N 2.634 122.527 119.914 -0.035 0.000 2.569 185 V HA 0.240 4.360 4.120 0.000 0.000 0.301 185 V C -0.323 175.728 176.094 -0.071 0.000 1.044 185 V CA -0.877 61.398 62.300 -0.042 0.000 0.874 185 V CB 1.601 33.397 31.823 -0.046 0.000 1.002 185 V HN 0.549 nan 8.190 nan 0.000 0.424 186 R N 3.082 123.535 120.500 -0.077 0.000 2.316 186 R HA 0.564 4.904 4.340 0.000 0.000 0.314 186 R C -0.941 175.219 176.300 -0.233 0.000 1.069 186 R CA 0.141 56.151 56.100 -0.150 0.000 0.959 186 R CB 1.146 31.370 30.300 -0.126 0.000 0.987 186 R HN 0.557 nan 8.270 nan 0.000 0.446 187 V N 5.769 125.509 119.914 -0.291 0.000 2.540 187 V HA 0.329 4.449 4.120 0.000 0.000 0.302 187 V C -0.245 175.648 176.094 -0.335 0.000 1.035 187 V CA -0.378 61.768 62.300 -0.257 0.000 0.873 187 V CB 1.746 33.493 31.823 -0.126 0.000 0.992 187 V HN 0.980 nan 8.190 nan 0.000 0.428 188 H N 5.709 124.774 119.070 -0.008 0.000 2.874 188 H HA 0.309 4.865 4.556 0.000 0.000 0.264 188 H C 0.458 175.782 175.328 -0.007 0.000 1.007 188 H CA 0.590 56.634 56.048 -0.006 0.000 1.207 188 H CB 0.689 30.449 29.762 -0.003 0.000 1.487 188 H HN 0.833 nan 8.280 nan 0.000 0.505 189 N N -1.390 117.365 118.700 0.092 0.000 3.308 189 N HA 0.031 4.771 4.740 0.000 0.000 0.276 189 N C 0.228 175.750 175.510 0.020 0.000 1.533 189 N CA -0.510 52.571 53.050 0.050 0.000 0.878 189 N CB 1.604 40.123 38.487 0.054 0.000 1.566 189 N HN -0.268 nan 8.380 nan 0.000 0.546 190 V N 0.577 120.498 119.914 0.011 0.000 2.427 190 V HA -0.170 3.950 4.120 0.000 0.000 0.248 190 V C 1.536 177.631 176.094 0.001 0.000 1.051 190 V CA 1.752 64.052 62.300 0.000 0.000 1.048 190 V CB -0.760 31.062 31.823 -0.002 0.000 0.666 190 V HN 0.632 nan 8.190 nan 0.000 0.456 191 D N 0.035 120.440 120.400 0.009 0.000 2.219 191 D HA -0.147 4.493 4.640 0.000 0.000 0.205 191 D C 1.767 178.072 176.300 0.010 0.000 0.970 191 D CA 1.060 55.066 54.000 0.009 0.000 0.851 191 D CB -0.219 40.588 40.800 0.012 0.000 0.943 191 D HN 0.440 nan 8.370 nan 0.000 0.488 192 D N 0.384 120.794 120.400 0.016 0.000 2.309 192 D HA -0.072 4.568 4.640 0.000 0.000 0.212 192 D C 2.111 178.406 176.300 -0.010 0.000 0.968 192 D CA 0.206 54.213 54.000 0.012 0.000 0.882 192 D CB 0.035 40.845 40.800 0.017 0.000 0.918 192 D HN 0.309 nan 8.370 nan 0.000 0.503 193 L N 0.468 121.682 121.223 -0.016 0.000 2.465 193 L HA 0.006 4.346 4.340 0.000 0.000 0.224 193 L C 1.135 177.992 176.870 -0.021 0.000 1.145 193 L CA 0.279 55.103 54.840 -0.027 0.000 0.834 193 L CB -0.166 41.875 42.059 -0.031 0.000 0.944 193 L HN -0.111 nan 8.230 nan 0.000 0.451 194 E N 0.191 120.384 120.200 -0.011 0.000 2.257 194 E HA 0.257 4.607 4.350 0.000 0.000 0.278 194 E C 0.908 177.504 176.600 -0.006 0.000 1.049 194 E CA 0.645 57.040 56.400 -0.008 0.000 0.876 194 E CB 0.510 30.208 29.700 -0.003 0.000 1.035 194 E HN 0.263 nan 8.360 nan 0.000 0.419 195 G N 2.764 111.560 108.800 -0.007 0.000 2.195 195 G HA2 -0.244 3.716 3.960 0.000 0.000 0.224 195 G HA3 -0.244 3.716 3.960 0.000 0.000 0.224 195 G C 0.086 174.983 174.900 -0.005 0.000 0.990 195 G CA -0.014 45.084 45.100 -0.004 0.000 0.639 195 G HN 0.506 nan 8.290 nan 0.000 0.514 196 V N 2.011 121.917 119.914 -0.014 0.000 2.488 196 V HA 0.419 4.539 4.120 0.000 0.000 0.277 196 V C 0.225 176.310 176.094 -0.015 0.000 1.046 196 V CA -0.271 62.017 62.300 -0.020 0.000 0.986 196 V CB 1.704 33.503 31.823 -0.040 0.000 0.989 196 V HN 0.341 nan 8.190 nan 0.000 0.475 197 D N 4.220 124.619 120.400 -0.002 0.000 2.380 197 D HA 0.212 4.852 4.640 0.000 0.000 0.230 197 D C 1.218 177.529 176.300 0.018 0.000 1.154 197 D CA 0.067 54.075 54.000 0.014 0.000 0.859 197 D CB 1.625 42.444 40.800 0.032 0.000 1.045 197 D HN 0.625 nan 8.370 nan 0.000 0.495 198 G N 3.406 112.206 108.800 0.001 0.000 2.535 198 G HA2 -0.214 3.746 3.960 0.000 0.000 0.218 198 G HA3 -0.214 3.746 3.960 0.000 0.000 0.218 198 G C 1.065 176.029 174.900 0.107 0.000 1.122 198 G CA 0.196 45.287 45.100 -0.015 0.000 0.769 198 G HN 0.453 nan 8.290 nan 0.000 0.549 199 D N -0.297 120.183 120.400 0.134 0.000 2.162 199 D HA -0.001 4.639 4.640 0.000 0.000 0.205 199 D C 2.367 178.835 176.300 0.281 0.000 0.964 199 D CA 1.008 55.117 54.000 0.182 0.000 0.847 199 D CB -0.015 40.836 40.800 0.085 0.000 0.988 199 D HN 0.162 nan 8.370 nan 0.000 0.480 200 T N 0.298 114.983 114.554 0.218 0.000 3.039 200 T HA 0.081 4.431 4.350 0.000 0.000 0.250 200 T C 0.368 175.274 174.700 0.345 0.000 1.052 200 T CA 0.331 62.559 62.100 0.214 0.000 1.125 200 T CB 0.674 69.604 68.868 0.103 0.000 0.908 200 T HN 0.085 nan 8.240 nan 0.000 0.473 201 E N 0.297 120.626 120.200 0.214 0.000 2.256 201 E HA 0.718 5.068 4.350 0.000 0.000 0.267 201 E C -1.082 175.349 176.600 -0.280 0.000 0.892 201 E CA -0.877 55.567 56.400 0.074 0.000 0.775 201 E CB 2.241 31.949 29.700 0.012 0.000 1.207 201 E HN 0.205 nan 8.360 nan 0.000 0.420 202 A N 1.593 124.162 122.820 -0.418 0.000 2.356 202 A HA 0.663 4.983 4.320 0.000 0.000 0.323 202 A C -1.021 176.383 177.584 -0.300 0.000 1.119 202 A CA -0.672 50.987 52.037 -0.631 0.000 0.790 202 A CB 1.683 20.145 19.000 -0.895 0.000 1.273 202 A HN 0.374 nan 8.150 nan 0.000 0.452 203 V N 1.082 120.841 119.914 -0.258 0.000 2.667 203 V HA 0.676 4.796 4.120 0.000 0.000 0.308 203 V C -0.099 175.912 176.094 -0.138 0.000 1.048 203 V CA -0.731 61.471 62.300 -0.164 0.000 0.928 203 V CB 1.704 33.444 31.823 -0.139 0.000 1.004 203 V HN 0.933 nan 8.190 nan 0.000 0.444 204 R N 5.460 125.896 120.500 -0.107 0.000 2.388 204 R HA 0.545 4.885 4.340 0.000 0.000 0.314 204 R C -1.008 175.234 176.300 -0.097 0.000 0.959 204 R CA -0.577 55.475 56.100 -0.080 0.000 0.851 204 R CB 1.049 31.322 30.300 -0.046 0.000 1.168 204 R HN 0.723 nan 8.270 nan 0.000 0.472 205 I N 4.381 124.904 120.570 -0.079 0.000 2.452 205 I HA 0.148 4.318 4.170 0.000 0.000 0.287 205 I C 0.902 176.977 176.117 -0.070 0.000 1.079 205 I CA -0.218 61.033 61.300 -0.083 0.000 1.387 205 I CB 1.248 39.220 38.000 -0.047 0.000 1.404 205 I HN 0.740 nan 8.210 nan 0.000 0.522 206 A N 4.886 127.635 122.820 -0.117 0.000 2.609 206 A HA -0.017 4.303 4.320 0.000 0.000 0.232 206 A C 1.541 179.134 177.584 0.015 0.000 1.041 206 A CA 0.580 52.590 52.037 -0.045 0.000 0.753 206 A CB 0.156 19.173 19.000 0.029 0.000 0.966 206 A HN 0.945 nan 8.150 nan 0.000 0.510 207 S N 1.794 117.511 115.700 0.028 0.000 2.423 207 S HA -0.155 4.315 4.470 0.000 0.000 0.231 207 S C 1.556 176.179 174.600 0.038 0.000 1.014 207 S CA 1.415 59.633 58.200 0.030 0.000 0.965 207 S CB -0.246 62.971 63.200 0.029 0.000 0.785 207 S HN 0.747 nan 8.310 nan 0.000 0.495 208 K N 0.895 121.328 120.400 0.055 0.000 2.147 208 K HA 0.065 4.385 4.320 0.000 0.000 0.205 208 K C 0.231 176.860 176.600 0.049 0.000 1.049 208 K CA 0.605 56.924 56.287 0.053 0.000 0.936 208 K CB -0.490 32.048 32.500 0.064 0.000 0.722 208 K HN 0.292 nan 8.250 nan 0.000 0.446 209 V N 1.986 121.936 119.914 0.060 0.000 2.617 209 V HA -0.032 4.088 4.120 0.000 0.000 0.304 209 V C 1.052 177.164 176.094 0.030 0.000 1.040 209 V CA 0.016 62.345 62.300 0.048 0.000 1.149 209 V CB 0.576 32.427 31.823 0.046 0.000 0.914 209 V HN 0.293 nan 8.190 nan 0.000 0.487 210 G N 2.939 111.753 108.800 0.025 0.000 2.572 210 G HA2 0.433 4.393 3.960 0.000 0.000 0.261 210 G HA3 0.433 4.393 3.960 0.000 0.000 0.261 210 G C 1.053 175.963 174.900 0.015 0.000 1.197 210 G CA -0.045 45.066 45.100 0.018 0.000 0.870 210 G HN 1.073 nan 8.290 nan 0.000 0.548 211 A N 0.816 123.645 122.820 0.014 0.000 1.948 211 A HA -0.166 4.154 4.320 0.000 0.000 0.220 211 A C 2.334 179.922 177.584 0.008 0.000 1.177 211 A CA 2.040 54.084 52.037 0.012 0.000 0.636 211 A CB -0.460 18.548 19.000 0.013 0.000 0.815 211 A HN 0.711 nan 8.150 nan 0.000 0.449 212 R N -0.374 120.131 120.500 0.008 0.000 2.083 212 R HA -0.168 4.172 4.340 0.000 0.000 0.237 212 R C 2.261 178.564 176.300 0.004 0.000 1.137 212 R CA 2.038 58.142 56.100 0.005 0.000 0.951 212 R CB -0.247 30.056 30.300 0.006 0.000 0.851 212 R HN 0.543 nan 8.270 nan 0.000 0.434 213 K N -0.082 120.323 120.400 0.007 0.000 2.167 213 K HA -0.057 4.263 4.320 0.000 0.000 0.203 213 K C 2.184 178.786 176.600 0.003 0.000 1.052 213 K CA 0.703 56.995 56.287 0.007 0.000 0.956 213 K CB 0.123 32.632 32.500 0.014 0.000 0.735 213 K HN 0.119 nan 8.250 nan 0.000 0.451 214 R N 0.723 121.225 120.500 0.004 0.000 2.083 214 R HA -0.187 4.154 4.340 0.000 0.000 0.237 214 R C 2.253 178.547 176.300 -0.010 0.000 1.137 214 R CA 1.983 58.081 56.100 -0.003 0.000 0.951 214 R CB -0.255 30.046 30.300 0.002 0.000 0.851 214 R HN 0.344 nan 8.270 nan 0.000 0.434 215 E N 0.641 120.836 120.200 -0.008 0.000 2.097 215 E HA -0.258 4.092 4.350 0.000 0.000 0.196 215 E C 2.001 178.592 176.600 -0.015 0.000 1.000 215 E CA 1.441 57.833 56.400 -0.012 0.000 0.804 215 E CB 0.103 29.799 29.700 -0.007 0.000 0.740 215 E HN 0.271 nan 8.360 nan 0.000 0.454 216 R N -0.066 120.428 120.500 -0.011 0.000 2.073 216 R HA -0.036 4.304 4.340 0.000 0.000 0.229 216 R C 2.555 178.845 176.300 -0.017 0.000 1.120 216 R CA 1.362 57.455 56.100 -0.012 0.000 0.967 216 R CB -0.201 30.095 30.300 -0.007 0.000 0.862 216 R HN 0.278 nan 8.270 nan 0.000 0.436 217 I N 0.875 121.435 120.570 -0.017 0.000 2.179 217 I HA -0.261 3.909 4.170 0.000 0.000 0.242 217 I C 2.064 178.161 176.117 -0.035 0.000 1.088 217 I CA 1.476 62.761 61.300 -0.024 0.000 1.357 217 I CB -0.320 37.666 38.000 -0.022 0.000 1.051 217 I HN 0.241 nan 8.210 nan 0.000 0.409 218 E N 0.709 120.888 120.200 -0.036 0.000 2.110 218 E HA -0.273 4.077 4.350 0.000 0.000 0.193 218 E C 2.036 178.608 176.600 -0.046 0.000 0.988 218 E CA 1.627 57.999 56.400 -0.047 0.000 0.804 218 E CB -0.088 29.584 29.700 -0.047 0.000 0.745 218 E HN 0.645 nan 8.360 nan 0.000 0.458 219 E N 0.771 120.950 120.200 -0.037 0.000 2.158 219 E HA -0.167 4.183 4.350 0.000 0.000 0.191 219 E C 1.782 178.362 176.600 -0.032 0.000 0.982 219 E CA 0.877 57.257 56.400 -0.034 0.000 0.823 219 E CB -0.049 29.635 29.700 -0.026 0.000 0.766 219 E HN 0.165 nan 8.360 nan 0.000 0.468 220 E N 0.211 120.393 120.200 -0.030 0.000 2.371 220 E HA 0.032 4.382 4.350 0.000 0.000 0.194 220 E C 1.852 178.431 176.600 -0.035 0.000 1.012 220 E CA 0.593 56.976 56.400 -0.028 0.000 0.860 220 E CB 0.113 29.800 29.700 -0.022 0.000 0.811 220 E HN 0.413 nan 8.360 nan 0.000 0.502 221 A N 1.089 123.882 122.820 -0.044 0.000 1.872 221 A HA -0.195 4.125 4.320 0.000 0.000 0.214 221 A C 1.995 179.543 177.584 -0.059 0.000 1.187 221 A CA 1.452 53.455 52.037 -0.057 0.000 0.614 221 A CB -0.410 18.547 19.000 -0.071 0.000 0.826 221 A HN 0.319 nan 8.150 nan 0.000 0.442 222 E N 0.024 120.190 120.200 -0.057 0.000 2.085 222 E HA -0.244 4.106 4.350 0.000 0.000 0.194 222 E C 1.066 177.642 176.600 -0.040 0.000 0.994 222 E CA 1.510 57.878 56.400 -0.053 0.000 0.801 222 E CB -0.196 29.473 29.700 -0.051 0.000 0.743 222 E HN 0.519 nan 8.360 nan 0.000 0.453 223 D N -0.213 120.166 120.400 -0.035 0.000 2.269 223 D HA -0.067 4.573 4.640 0.000 0.000 0.208 223 D C 1.205 177.490 176.300 -0.025 0.000 0.963 223 D CA 1.047 55.031 54.000 -0.026 0.000 0.864 223 D CB 0.181 40.967 40.800 -0.022 0.000 0.936 223 D HN 0.305 nan 8.370 nan 0.000 0.505 224 A N -0.181 122.620 122.820 -0.031 0.000 2.307 224 A HA 0.430 4.750 4.320 0.000 0.000 0.218 224 A C 1.572 179.138 177.584 -0.031 0.000 1.228 224 A CA 0.689 52.709 52.037 -0.028 0.000 0.857 224 A CB -0.042 18.939 19.000 -0.032 0.000 0.897 224 A HN 0.164 nan 8.150 nan 0.000 0.495 225 G N -0.326 108.454 108.800 -0.034 0.000 2.198 225 G HA2 -0.234 3.726 3.960 0.000 0.000 0.260 225 G HA3 -0.234 3.726 3.960 0.000 0.000 0.260 225 G C -0.038 174.830 174.900 -0.054 0.000 1.025 225 G CA 0.552 45.633 45.100 -0.031 0.000 0.769 225 G HN 0.523 nan 8.290 nan 0.000 0.507 226 I N -0.248 120.272 120.570 -0.083 0.000 2.412 226 I HA 0.431 4.601 4.170 0.000 0.000 0.296 226 I C 0.793 176.804 176.117 -0.176 0.000 0.987 226 I CA -1.073 60.142 61.300 -0.142 0.000 1.180 226 I CB 1.615 39.536 38.000 -0.131 0.000 1.340 226 I HN 0.171 nan 8.210 nan 0.000 0.455 227 R N 4.914 125.244 120.500 -0.283 0.000 2.441 227 R HA 0.510 4.850 4.340 0.000 0.000 0.284 227 R C -1.331 174.813 176.300 -0.260 0.000 1.070 227 R CA -0.381 55.557 56.100 -0.271 0.000 1.047 227 R CB 1.190 31.272 30.300 -0.363 0.000 1.016 227 R HN 0.466 nan 8.270 nan 0.000 0.477 228 V N 7.302 127.108 119.914 -0.180 0.000 2.311 228 V HA 0.105 4.225 4.120 0.000 0.000 0.275 228 V C 1.307 177.328 176.094 -0.123 0.000 1.022 228 V CA -0.413 61.799 62.300 -0.146 0.000 0.830 228 V CB 1.329 33.089 31.823 -0.105 0.000 1.012 228 V HN 0.880 nan 8.190 nan 0.000 0.452 229 L N 3.447 124.588 121.223 -0.137 0.000 2.079 229 L HA -0.103 4.237 4.340 0.000 0.000 0.210 229 L C 1.273 178.145 176.870 0.002 0.000 1.081 229 L CA 1.257 56.045 54.840 -0.086 0.000 0.752 229 L CB -0.213 41.786 42.059 -0.100 0.000 0.896 229 L HN 0.867 nan 8.230 nan 0.000 0.433 230 N N -0.088 118.612 118.700 0.000 0.000 3.044 230 N HA 0.265 5.005 4.740 0.000 0.000 0.254 230 N C -2.752 172.778 175.510 0.032 0.000 1.253 230 N CA -1.485 51.591 53.050 0.042 0.000 0.944 230 N CB 0.243 38.752 38.487 0.037 0.000 1.217 230 N HN 0.073 nan 8.380 nan 0.000 0.498 231 P HA 0.205 nan 4.420 nan 0.000 0.276 231 P C -0.255 177.055 177.300 0.017 0.000 1.252 231 P CA -0.046 63.031 63.100 -0.038 0.000 0.802 231 P CB 0.983 32.593 31.700 -0.151 0.000 1.035 232 T N 1.128 115.659 114.554 -0.038 0.000 2.909 232 T HA 0.314 4.664 4.350 0.000 0.000 0.286 232 T C -0.624 174.041 174.700 -0.058 0.000 1.002 232 T CA 0.277 62.399 62.100 0.036 0.000 1.074 232 T CB -0.009 68.867 68.868 0.013 0.000 0.984 232 T HN 0.176 nan 8.240 nan 0.000 0.495 233 Y N 1.718 122.017 120.300 -0.001 0.000 2.369 233 Y HA 0.484 5.034 4.550 0.000 0.000 0.337 233 Y C 0.094 175.994 175.900 0.000 0.000 0.961 233 Y CA -0.715 57.385 58.100 0.000 0.000 1.186 233 Y CB 0.827 39.288 38.460 0.002 0.000 1.139 233 Y HN 0.292 nan 8.280 nan 0.000 0.494 234 V N 3.090 123.037 119.914 0.054 0.000 2.850 234 V HA 0.378 4.498 4.120 0.000 0.000 0.315 234 V C -0.566 175.557 176.094 0.049 0.000 1.064 234 V CA -1.298 61.027 62.300 0.042 0.000 0.979 234 V CB 1.844 33.670 31.823 0.004 0.000 1.039 234 V HN 0.556 nan 8.190 nan 0.000 0.452 235 E N 2.049 122.274 120.200 0.041 0.000 2.152 235 E HA 0.524 4.874 4.350 0.000 0.000 0.285 235 E C -0.543 176.070 176.600 0.022 0.000 1.043 235 E CA -0.133 56.289 56.400 0.036 0.000 0.839 235 E CB 1.099 30.818 29.700 0.031 0.000 1.069 235 E HN 0.371 nan 8.360 nan 0.000 0.399 236 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 0.003 0.000 1.184 236 V HN 0.000 nan 8.190 nan 0.000 0.556