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 2otj_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 0.000 174.711 174.700 0.019 0.000 1.109 95 T CA 0.000 62.109 62.100 0.014 0.000 1.349 95 T CB 0.000 68.875 68.868 0.012 0.000 0.612 96 E N 1.310 121.524 120.200 0.024 0.000 2.392 96 E HA 0.737 5.087 4.350 0.000 0.000 0.269 96 E C -1.192 175.437 176.600 0.048 0.000 0.924 96 E CA -1.149 55.270 56.400 0.033 0.000 0.784 96 E CB 1.545 31.263 29.700 0.031 0.000 1.292 96 E HN 0.132 nan 8.360 nan 0.000 0.447 97 L N 1.468 122.734 121.223 0.071 0.000 2.397 97 L HA 0.277 4.617 4.340 0.000 0.000 0.271 97 L C 0.006 176.955 176.870 0.133 0.000 1.148 97 L CA -0.284 54.630 54.840 0.123 0.000 0.825 97 L CB 0.689 42.852 42.059 0.173 0.000 1.117 97 L HN 0.488 nan 8.230 nan 0.000 0.456 98 Q N 2.256 122.115 119.800 0.098 0.000 2.309 98 Q HA 0.515 4.855 4.340 0.000 0.000 0.273 98 Q C -1.070 174.810 176.000 -0.201 0.000 1.040 98 Q CA -0.651 55.149 55.803 -0.005 0.000 0.834 98 Q CB 2.557 31.282 28.738 -0.022 0.000 1.345 98 Q HN 0.715 nan 8.270 nan 0.000 0.414 99 A N 2.629 125.199 122.820 -0.416 0.000 2.331 99 A HA 0.558 4.878 4.320 0.000 0.000 0.283 99 A C 0.081 177.458 177.584 -0.346 0.000 1.142 99 A CA -0.408 51.184 52.037 -0.742 0.000 0.812 99 A CB 0.500 18.929 19.000 -0.952 0.000 1.074 99 A HN 0.624 nan 8.150 nan 0.000 0.497 100 R N 0.945 121.274 120.500 -0.285 0.000 2.707 100 R HA 0.489 4.829 4.340 0.000 0.000 0.270 100 R C 0.935 177.148 176.300 -0.145 0.000 1.083 100 R CA 0.909 56.911 56.100 -0.163 0.000 1.182 100 R CB 0.287 30.513 30.300 -0.123 0.000 1.084 100 R HN 1.587 nan 8.270 nan 0.000 0.528 101 G N 0.423 109.162 108.800 -0.101 0.000 2.782 101 G HA2 -0.259 3.701 3.960 0.000 0.000 0.228 101 G HA3 -0.259 3.701 3.960 0.000 0.000 0.228 101 G C -0.346 174.509 174.900 -0.074 0.000 1.372 101 G CA -0.813 44.235 45.100 -0.087 0.000 0.862 101 G HN 0.488 nan 8.290 nan 0.000 0.547 102 L N 1.351 122.536 121.223 -0.063 0.000 2.480 102 L HA 0.218 4.558 4.340 0.000 0.000 0.243 102 L C 2.160 179.011 176.870 -0.032 0.000 1.315 102 L CA 0.165 54.982 54.840 -0.038 0.000 1.231 102 L CB -0.498 41.546 42.059 -0.025 0.000 1.444 102 L HN 0.702 nan 8.230 nan 0.000 0.409 103 T N -0.359 114.173 114.554 -0.037 0.000 2.759 103 T HA -0.143 4.207 4.350 0.000 0.000 0.269 103 T C 1.646 176.361 174.700 0.026 0.000 1.042 103 T CA 1.455 63.544 62.100 -0.018 0.000 1.140 103 T CB 0.021 68.873 68.868 -0.027 0.000 0.864 103 T HN 0.477 nan 8.240 nan 0.000 0.455 104 E N 0.849 121.067 120.200 0.030 0.000 2.435 104 E HA 0.085 4.435 4.350 0.000 0.000 0.195 104 E C 0.893 177.539 176.600 0.076 0.000 1.029 104 E CA 0.056 56.485 56.400 0.049 0.000 0.865 104 E CB -0.051 29.668 29.700 0.031 0.000 0.833 104 E HN 0.465 nan 8.360 nan 0.000 0.510 105 K N 1.752 122.209 120.400 0.095 0.000 2.530 105 K HA -0.015 4.305 4.320 0.000 0.000 0.280 105 K C -0.597 176.165 176.600 0.270 0.000 1.004 105 K CA 0.717 57.102 56.287 0.162 0.000 1.071 105 K CB 0.384 32.986 32.500 0.170 0.000 0.876 105 K HN -0.208 nan 8.250 nan 0.000 0.487 106 T N 6.951 121.573 114.554 0.113 0.000 2.841 106 T HA 0.378 4.728 4.350 0.000 0.000 0.283 106 T C -2.506 171.984 174.700 -0.351 0.000 1.000 106 T CA -1.326 60.698 62.100 -0.127 0.000 0.977 106 T CB 1.680 70.491 68.868 -0.094 0.000 0.979 106 T HN 0.567 nan 8.240 nan 0.000 0.446 107 P HA 0.220 nan 4.420 nan 0.000 0.274 107 P C -1.096 176.014 177.300 -0.317 0.000 1.231 107 P CA -0.481 62.188 63.100 -0.718 0.000 0.790 107 P CB 0.706 31.744 31.700 -1.103 0.000 0.951 108 D N 2.716 123.014 120.400 -0.169 0.000 2.313 108 D HA 0.302 4.942 4.640 0.000 0.000 0.239 108 D C -0.427 175.819 176.300 -0.091 0.000 1.142 108 D CA -0.300 53.638 54.000 -0.103 0.000 0.847 108 D CB 0.851 41.619 40.800 -0.054 0.000 1.082 108 D HN 0.260 nan 8.370 nan 0.000 0.480 109 L N 1.556 122.726 121.223 -0.088 0.000 2.346 109 L HA 0.293 4.633 4.340 0.000 0.000 0.274 109 L C 0.853 177.696 176.870 -0.045 0.000 1.007 109 L CA -1.089 53.712 54.840 -0.066 0.000 0.818 109 L CB 2.008 44.021 42.059 -0.077 0.000 1.284 109 L HN 0.460 nan 8.230 nan 0.000 0.424 110 S N -0.322 115.359 115.700 -0.031 0.000 2.569 110 S HA -0.007 4.463 4.470 0.000 0.000 0.274 110 S C 0.610 175.196 174.600 -0.023 0.000 1.353 110 S CA -0.558 57.629 58.200 -0.023 0.000 1.023 110 S CB 0.788 63.979 63.200 -0.016 0.000 0.876 110 S HN 0.625 nan 8.310 nan 0.000 0.540 111 D N 1.041 121.430 120.400 -0.019 0.000 2.149 111 D HA -0.153 4.487 4.640 0.000 0.000 0.194 111 D C 1.765 178.056 176.300 -0.015 0.000 1.001 111 D CA 1.911 55.900 54.000 -0.018 0.000 0.849 111 D CB -0.331 40.461 40.800 -0.014 0.000 0.939 111 D HN 0.837 nan 8.370 nan 0.000 0.449 112 E N 0.654 120.847 120.200 -0.012 0.000 2.072 112 E HA -0.133 4.217 4.350 0.000 0.000 0.191 112 E C 1.369 177.964 176.600 -0.009 0.000 0.985 112 E CA 1.168 57.562 56.400 -0.009 0.000 0.801 112 E CB -0.077 29.619 29.700 -0.007 0.000 0.750 112 E HN 0.083 nan 8.360 nan 0.000 0.452 113 D N -0.400 119.992 120.400 -0.012 0.000 2.144 113 D HA -0.067 4.573 4.640 0.000 0.000 0.200 113 D C 1.651 177.941 176.300 -0.017 0.000 0.978 113 D CA 1.418 55.410 54.000 -0.012 0.000 0.833 113 D CB -0.318 40.473 40.800 -0.016 0.000 0.961 113 D HN 0.307 nan 8.370 nan 0.000 0.470 114 A N 0.386 123.191 122.820 -0.024 0.000 1.968 114 A HA -0.131 4.190 4.320 0.000 0.000 0.217 114 A C 2.129 179.701 177.584 -0.020 0.000 1.169 114 A CA 1.252 53.271 52.037 -0.030 0.000 0.638 114 A CB -0.360 18.618 19.000 -0.037 0.000 0.812 114 A HN 0.117 nan 8.150 nan 0.000 0.446 115 R N -0.175 120.317 120.500 -0.013 0.000 2.062 115 R HA -0.018 4.322 4.340 0.000 0.000 0.231 115 R C 1.925 178.226 176.300 0.001 0.000 1.136 115 R CA 1.449 57.545 56.100 -0.006 0.000 0.948 115 R CB -0.407 29.890 30.300 -0.005 0.000 0.845 115 R HN 0.485 nan 8.270 nan 0.000 0.430 116 L N 0.796 122.019 121.223 0.001 0.000 2.046 116 L HA -0.203 4.137 4.340 0.000 0.000 0.208 116 L C 2.578 179.457 176.870 0.016 0.000 1.077 116 L CA 0.886 55.731 54.840 0.008 0.000 0.747 116 L CB -0.520 41.543 42.059 0.006 0.000 0.896 116 L HN 0.292 nan 8.230 nan 0.000 0.432 117 L N -0.419 120.810 121.223 0.010 0.000 2.046 117 L HA -0.201 4.139 4.340 0.000 0.000 0.208 117 L C 2.471 179.360 176.870 0.031 0.000 1.077 117 L CA 1.977 56.826 54.840 0.016 0.000 0.747 117 L CB -0.531 41.525 42.059 -0.006 0.000 0.896 117 L HN 0.141 nan 8.230 nan 0.000 0.432 118 T N -1.095 113.469 114.554 0.016 0.000 2.867 118 T HA -0.229 4.121 4.350 0.000 0.000 0.268 118 T C 1.708 176.456 174.700 0.079 0.000 1.057 118 T CA 1.509 63.629 62.100 0.034 0.000 1.136 118 T CB -0.130 68.742 68.868 0.007 0.000 0.874 118 T HN 0.499 nan 8.240 nan 0.000 0.466 119 Q N 1.023 120.853 119.800 0.050 0.000 2.016 119 Q HA -0.092 4.248 4.340 0.000 0.000 0.200 119 Q C 2.523 178.554 176.000 0.052 0.000 0.978 119 Q CA 1.167 56.995 55.803 0.042 0.000 0.833 119 Q CB -0.081 28.670 28.738 0.022 0.000 0.895 119 Q HN 0.365 nan 8.270 nan 0.000 0.427 120 R N -0.336 120.198 120.500 0.056 0.000 2.096 120 R HA -0.246 4.094 4.340 0.000 0.000 0.240 120 R C 2.515 178.857 176.300 0.070 0.000 1.139 120 R CA 1.940 58.074 56.100 0.056 0.000 0.952 120 R CB -0.595 29.739 30.300 0.057 0.000 0.854 120 R HN 0.531 nan 8.270 nan 0.000 0.436 121 H N 0.206 119.275 119.070 -0.001 0.000 2.421 121 H HA -0.120 4.436 4.556 0.000 0.000 0.298 121 H C 2.071 177.397 175.328 -0.004 0.000 1.087 121 H CA 1.784 57.829 56.048 -0.004 0.000 1.330 121 H CB 0.073 29.831 29.762 -0.007 0.000 1.388 121 H HN 0.214 nan 8.280 nan 0.000 0.526 122 R N 0.259 120.761 120.500 0.004 0.000 2.052 122 R HA -0.055 4.285 4.340 0.000 0.000 0.226 122 R C 2.491 178.751 176.300 -0.067 0.000 1.145 122 R CA 1.187 57.260 56.100 -0.046 0.000 0.952 122 R CB -0.121 30.199 30.300 0.033 0.000 0.847 122 R HN 0.151 nan 8.270 nan 0.000 0.431 123 V N 0.701 120.600 119.914 -0.026 0.000 2.255 123 V HA -0.088 4.032 4.120 0.000 0.000 0.247 123 V C 1.623 177.702 176.094 -0.024 0.000 1.051 123 V CA 1.672 63.960 62.300 -0.020 0.000 1.018 123 V CB -1.257 30.564 31.823 -0.002 0.000 0.641 123 V HN 0.822 nan 8.190 nan 0.000 0.445 124 G N 0.965 109.751 108.800 -0.023 0.000 2.601 124 G HA2 -0.263 3.697 3.960 0.000 0.000 0.252 124 G HA3 -0.263 3.697 3.960 0.000 0.000 0.252 124 G C -0.246 174.672 174.900 0.030 0.000 1.294 124 G CA 0.446 45.534 45.100 -0.020 0.000 0.912 124 G HN 0.957 nan 8.290 nan 0.000 0.574 125 K N -1.083 119.326 120.400 0.015 0.000 2.579 125 K HA 0.687 5.007 4.320 0.000 0.000 0.284 125 K C -3.055 173.462 176.600 -0.139 0.000 0.990 125 K CA -1.351 54.959 56.287 0.038 0.000 0.880 125 K CB 1.745 34.338 32.500 0.156 0.000 1.488 125 K HN 0.654 nan 8.250 nan 0.000 0.425 126 P HA 0.109 nan 4.420 nan 0.000 0.274 126 P C -0.005 176.929 177.300 -0.610 0.000 1.237 126 P CA -0.314 62.422 63.100 -0.608 0.000 0.793 126 P CB 1.005 32.140 31.700 -0.941 0.000 0.977 127 Q N 0.269 119.860 119.800 -0.349 0.000 2.152 127 Q HA -0.146 4.194 4.340 0.000 0.000 0.206 127 Q C 0.069 176.031 176.000 -0.063 0.000 0.985 127 Q CA 1.023 56.730 55.803 -0.160 0.000 0.863 127 Q CB -0.520 28.168 28.738 -0.084 0.000 0.904 127 Q HN 0.493 nan 8.270 nan 0.000 0.422 128 F N 0.386 120.246 119.950 -0.151 0.000 3.074 128 F HA -0.221 4.306 4.527 0.000 0.000 0.287 128 F C -0.152 175.708 175.800 0.100 0.000 0.932 128 F CA -0.431 57.430 58.000 -0.232 0.000 0.995 128 F CB -1.438 37.279 39.000 -0.471 0.000 0.966 128 F HN 0.142 nan 8.300 nan 0.000 0.721 129 N N 1.098 119.973 118.700 0.291 0.000 2.515 129 N HA 0.255 4.995 4.740 0.000 0.000 0.279 129 N C 0.387 176.159 175.510 0.436 0.000 1.164 129 N CA -0.612 52.577 53.050 0.232 0.000 0.982 129 N CB 0.759 39.192 38.487 -0.091 0.000 1.170 129 N HN 0.293 nan 8.380 nan 0.000 0.474 130 R N 1.141 121.794 120.500 0.256 0.000 2.640 130 R HA -0.072 4.268 4.340 0.000 0.000 0.270 130 R C 0.317 176.738 176.300 0.200 0.000 1.024 130 R CA -0.163 55.985 56.100 0.079 0.000 1.085 130 R CB 0.395 30.674 30.300 -0.036 0.000 0.963 130 R HN 0.581 nan 8.270 nan 0.000 0.426 131 Q N 3.416 123.246 119.800 0.051 0.000 2.283 131 Q HA -0.124 4.216 4.340 0.000 0.000 0.301 131 Q C -0.730 175.321 176.000 0.085 0.000 1.063 131 Q CA 0.245 56.109 55.803 0.102 0.000 0.952 131 Q CB 0.515 29.265 28.738 0.020 0.000 1.166 131 Q HN 0.690 nan 8.270 nan 0.000 0.381 132 D N 0.862 121.322 120.400 0.100 0.000 3.012 132 D HA -0.257 4.383 4.640 0.000 0.000 0.222 132 D C 0.863 177.070 176.300 -0.155 0.000 1.167 132 D CA 1.528 55.454 54.000 -0.124 0.000 0.854 132 D CB -1.456 39.264 40.800 -0.135 0.000 1.107 132 D HN 0.964 nan 8.370 nan 0.000 0.421 133 H N -0.163 118.958 119.070 0.085 0.000 2.456 133 H HA -0.137 4.419 4.556 0.000 0.000 0.296 133 H C 1.788 177.152 175.328 0.060 0.000 1.079 133 H CA 1.871 57.953 56.048 0.058 0.000 1.322 133 H CB -0.587 29.229 29.762 0.091 0.000 1.388 133 H HN 0.653 nan 8.280 nan 0.000 0.538 134 H N 0.341 118.966 119.070 -0.741 0.000 2.529 134 H HA 0.186 4.742 4.556 0.000 0.000 0.277 134 H C 1.753 176.973 175.328 -0.180 0.000 0.999 134 H CA 0.418 56.206 56.048 -0.434 0.000 1.256 134 H CB 0.070 29.549 29.762 -0.471 0.000 1.402 134 H HN 0.240 nan 8.280 nan 0.000 0.566 135 K N -0.342 119.697 120.400 -0.601 0.000 2.314 135 K HA 0.087 4.407 4.320 0.000 0.000 0.198 135 K C 0.025 176.514 176.600 -0.185 0.000 1.045 135 K CA 0.386 56.435 56.287 -0.396 0.000 0.988 135 K CB 0.474 32.709 32.500 -0.442 0.000 0.783 135 K HN -0.013 nan 8.250 nan 0.000 0.484 136 K N 0.628 120.947 120.400 -0.136 0.000 2.541 136 K HA 0.195 4.515 4.320 0.000 0.000 0.250 136 K C -0.183 176.403 176.600 -0.023 0.000 0.950 136 K CA -0.230 56.017 56.287 -0.067 0.000 0.805 136 K CB 1.414 33.878 32.500 -0.060 0.000 1.166 136 K HN -0.249 nan 8.250 nan 0.000 0.430 137 K N 1.663 122.057 120.400 -0.010 0.000 2.147 137 K HA -0.167 4.153 4.320 0.000 0.000 0.205 137 K C 1.342 177.952 176.600 0.016 0.000 1.049 137 K CA 1.484 57.779 56.287 0.013 0.000 0.936 137 K CB 0.112 32.617 32.500 0.009 0.000 0.722 137 K HN 0.514 nan 8.250 nan 0.000 0.446 138 R N 0.337 120.840 120.500 0.004 0.000 2.280 138 R HA 0.023 4.363 4.340 0.000 0.000 0.207 138 R C 0.174 176.479 176.300 0.008 0.000 1.043 138 R CA 0.409 56.511 56.100 0.004 0.000 1.006 138 R CB -0.061 30.236 30.300 -0.005 0.000 0.885 138 R HN -0.156 nan 8.270 nan 0.000 0.467 139 V N 3.306 123.229 119.914 0.015 0.000 2.348 139 V HA 0.126 4.246 4.120 0.000 0.000 0.270 139 V C 0.390 176.526 176.094 0.070 0.000 1.037 139 V CA -0.592 61.724 62.300 0.027 0.000 0.872 139 V CB 1.051 32.884 31.823 0.017 0.000 1.002 139 V HN 0.437 nan 8.190 nan 0.000 0.464 140 S N 3.052 118.781 115.700 0.048 0.000 2.624 140 S HA 0.098 4.568 4.470 0.000 0.000 0.263 140 S C 1.294 175.920 174.600 0.044 0.000 1.287 140 S CA 0.309 58.539 58.200 0.049 0.000 0.990 140 S CB 1.253 64.465 63.200 0.020 0.000 0.950 140 S HN 0.656 nan 8.310 nan 0.000 0.561 141 T N 0.828 115.362 114.554 -0.033 0.000 3.035 141 T HA 0.032 4.382 4.350 0.000 0.000 0.268 141 T C 1.001 175.658 174.700 -0.072 0.000 1.109 141 T CA 0.932 62.907 62.100 -0.208 0.000 1.119 141 T CB -0.631 68.052 68.868 -0.308 0.000 0.900 141 T HN 0.723 nan 8.240 nan 0.000 0.503 142 S N 1.286 116.982 115.700 -0.006 0.000 2.552 142 S HA 0.009 4.479 4.470 0.000 0.000 0.289 142 S C -0.242 174.412 174.600 0.090 0.000 1.304 142 S CA -0.670 57.559 58.200 0.049 0.000 1.063 142 S CB -0.040 63.178 63.200 0.031 0.000 0.848 142 S HN 0.527 nan 8.310 nan 0.000 0.499 143 W N 6.905 128.195 121.300 -0.016 0.000 2.381 143 W HA 0.220 4.880 4.660 0.000 0.000 0.321 143 W C -0.344 176.170 176.519 -0.009 0.000 1.407 143 W CA -0.411 56.931 57.345 -0.006 0.000 1.274 143 W CB 0.320 29.768 29.460 -0.020 0.000 1.310 143 W HN 0.586 nan 8.180 nan 0.000 0.551 144 R N 5.083 125.062 120.500 -0.869 0.000 2.686 144 R HA 0.213 4.553 4.340 0.000 0.000 0.286 144 R C -0.494 175.159 176.300 -1.077 0.000 0.969 144 R CA -1.151 54.540 56.100 -0.682 0.000 0.898 144 R CB 2.092 32.174 30.300 -0.363 0.000 1.183 144 R HN 0.506 nan 8.270 nan 0.000 0.456 145 K N 4.158 124.221 120.400 -0.562 0.000 2.416 145 K HA 0.128 4.448 4.320 0.000 0.000 0.283 145 K C -1.879 174.561 176.600 -0.267 0.000 1.037 145 K CA -1.133 54.965 56.287 -0.314 0.000 0.995 145 K CB 0.499 32.976 32.500 -0.038 0.000 0.938 145 K HN 0.223 nan 8.250 nan 0.000 0.475 146 P HA 0.028 nan 4.420 nan 0.000 0.264 146 P C -0.770 176.497 177.300 -0.055 0.000 1.229 146 P CA 0.151 63.175 63.100 -0.127 0.000 0.780 146 P CB 0.688 32.358 31.700 -0.049 0.000 0.808 147 R N 2.038 122.502 120.500 -0.060 0.000 2.335 147 R HA 0.156 4.496 4.340 0.000 0.000 0.210 147 R C 1.348 177.636 176.300 -0.020 0.000 0.892 147 R CA -0.146 55.935 56.100 -0.032 0.000 1.048 147 R CB 0.373 30.651 30.300 -0.037 0.000 1.067 147 R HN 0.489 nan 8.270 nan 0.000 0.524 148 G N 1.341 110.128 108.800 -0.023 0.000 2.305 148 G HA2 -0.103 3.857 3.960 0.000 0.000 0.243 148 G HA3 -0.103 3.857 3.960 0.000 0.000 0.243 148 G C 0.663 175.561 174.900 -0.003 0.000 1.288 148 G CA -0.337 44.754 45.100 -0.014 0.000 0.901 148 G HN 0.142 nan 8.290 nan 0.000 0.516 149 Q N 1.473 121.272 119.800 -0.002 0.000 2.291 149 Q HA -0.054 4.286 4.340 0.000 0.000 0.206 149 Q C 2.033 178.037 176.000 0.007 0.000 0.976 149 Q CA 0.997 56.802 55.803 0.004 0.000 0.875 149 Q CB 0.036 28.775 28.738 0.002 0.000 0.927 149 Q HN 0.698 nan 8.270 nan 0.000 0.450 150 L N -0.254 120.972 121.223 0.004 0.000 2.766 150 L HA 0.200 4.540 4.340 0.000 0.000 0.242 150 L C 0.753 177.628 176.870 0.009 0.000 1.136 150 L CA -0.385 54.460 54.840 0.007 0.000 0.933 150 L CB 0.580 42.641 42.059 0.004 0.000 1.241 150 L HN -0.137 nan 8.230 nan 0.000 0.522 151 S N 1.025 116.730 115.700 0.008 0.000 2.673 151 S HA -0.048 4.422 4.470 0.000 0.000 0.308 151 S C 1.478 176.093 174.600 0.025 0.000 1.246 151 S CA -0.225 57.982 58.200 0.012 0.000 1.077 151 S CB 0.396 63.600 63.200 0.007 0.000 0.814 151 S HN 0.154 nan 8.310 nan 0.000 0.503 152 K N 4.263 124.680 120.400 0.027 0.000 2.057 152 K HA -0.164 4.156 4.320 0.000 0.000 0.207 152 K C 2.103 178.735 176.600 0.053 0.000 1.049 152 K CA 1.664 57.972 56.287 0.036 0.000 0.931 152 K CB -0.600 31.921 32.500 0.034 0.000 0.714 152 K HN 0.858 nan 8.250 nan 0.000 0.440 153 Q N 0.894 120.732 119.800 0.064 0.000 2.079 153 Q HA -0.129 4.211 4.340 0.000 0.000 0.200 153 Q C 2.314 178.376 176.000 0.105 0.000 0.974 153 Q CA 1.192 57.052 55.803 0.096 0.000 0.840 153 Q CB 0.028 28.837 28.738 0.118 0.000 0.898 153 Q HN 0.180 nan 8.270 nan 0.000 0.430 154 R N 0.255 120.802 120.500 0.079 0.000 2.091 154 R HA -0.124 4.216 4.340 0.000 0.000 0.238 154 R C 1.880 178.224 176.300 0.074 0.000 1.136 154 R CA 1.533 57.680 56.100 0.079 0.000 0.959 154 R CB -0.018 30.310 30.300 0.046 0.000 0.856 154 R HN 0.227 nan 8.270 nan 0.000 0.437 155 R N -0.846 119.689 120.500 0.059 0.000 2.323 155 R HA 0.029 4.369 4.340 0.000 0.000 0.198 155 R C 0.932 177.267 176.300 0.058 0.000 0.988 155 R CA 0.581 56.712 56.100 0.051 0.000 1.041 155 R CB 0.174 30.497 30.300 0.038 0.000 0.926 155 R HN 0.530 nan 8.270 nan 0.000 0.476 156 G N 1.454 110.298 108.800 0.073 0.000 2.176 156 G HA2 -0.270 3.690 3.960 0.000 0.000 0.252 156 G HA3 -0.270 3.690 3.960 0.000 0.000 0.252 156 G C -0.017 174.920 174.900 0.062 0.000 1.024 156 G CA -0.279 44.867 45.100 0.077 0.000 0.755 156 G HN 0.145 nan 8.290 nan 0.000 0.507 157 I N 0.768 121.370 120.570 0.055 0.000 2.618 157 I HA 0.165 4.335 4.170 0.000 0.000 0.284 157 I C 1.173 177.317 176.117 0.045 0.000 1.146 157 I CA 0.013 61.339 61.300 0.044 0.000 1.425 157 I CB 0.910 38.933 38.000 0.038 0.000 1.383 157 I HN 0.218 nan 8.210 nan 0.000 0.562 158 K N 5.294 125.716 120.400 0.037 0.000 2.436 158 K HA 0.268 4.588 4.320 0.000 0.000 0.282 158 K C 0.967 177.583 176.600 0.028 0.000 1.044 158 K CA 0.965 57.272 56.287 0.033 0.000 1.028 158 K CB -0.048 32.467 32.500 0.026 0.000 0.919 158 K HN 0.908 nan 8.250 nan 0.000 0.474 159 G N 4.003 112.819 108.800 0.026 0.000 2.218 159 G HA2 -0.162 3.798 3.960 0.000 0.000 0.216 159 G HA3 -0.162 3.798 3.960 0.000 0.000 0.216 159 G C 0.516 175.431 174.900 0.026 0.000 0.994 159 G CA -0.297 44.813 45.100 0.018 0.000 0.637 159 G HN 0.589 nan 8.290 nan 0.000 0.505 160 K N 1.340 121.766 120.400 0.044 0.000 2.437 160 K HA 0.464 4.784 4.320 0.000 0.000 0.198 160 K C 1.188 177.839 176.600 0.085 0.000 1.024 160 K CA 0.777 57.103 56.287 0.064 0.000 1.148 160 K CB 0.065 32.607 32.500 0.070 0.000 0.860 160 K HN 1.739 nan 8.250 nan 0.000 0.515 161 G N 1.693 110.529 108.800 0.059 0.000 2.721 161 G HA2 -0.166 3.794 3.960 0.000 0.000 0.686 161 G HA3 -0.166 3.794 3.960 0.000 0.000 0.686 161 G C -1.194 173.748 174.900 0.070 0.000 1.236 161 G CA -0.919 44.212 45.100 0.052 0.000 0.786 161 G HN 0.137 nan 8.290 nan 0.000 0.616 162 D N 0.681 121.059 120.400 -0.037 0.000 2.348 162 D HA 0.416 5.056 4.640 0.000 0.000 0.253 162 D C 0.866 177.200 176.300 0.057 0.000 1.161 162 D CA 0.720 54.697 54.000 -0.038 0.000 0.876 162 D CB 1.487 42.110 40.800 -0.295 0.000 1.160 162 D HN 0.484 nan 8.370 nan 0.000 0.459 163 T N 1.382 116.030 114.554 0.157 0.000 2.832 163 T HA 0.143 4.493 4.350 0.000 0.000 0.296 163 T C 0.263 174.922 174.700 -0.067 0.000 0.968 163 T CA -0.687 61.529 62.100 0.193 0.000 1.107 163 T CB 0.589 69.618 68.868 0.268 0.000 0.916 163 T HN 0.021 nan 8.240 nan 0.000 0.517 164 V N 6.606 126.217 119.914 -0.506 0.000 2.475 164 V HA 0.162 4.282 4.120 0.000 0.000 0.292 164 V C 0.630 176.574 176.094 -0.250 0.000 1.003 164 V CA 0.691 62.514 62.300 -0.795 0.000 1.120 164 V CB -0.200 30.944 31.823 -1.132 0.000 0.937 164 V HN 0.874 nan 8.190 nan 0.000 0.476 165 E N 2.692 122.834 120.200 -0.097 0.000 2.392 165 E HA 0.614 4.964 4.350 0.000 0.000 0.269 165 E C 0.709 177.366 176.600 0.095 0.000 0.924 165 E CA -0.388 56.065 56.400 0.088 0.000 0.784 165 E CB 2.023 31.866 29.700 0.238 0.000 1.292 165 E HN 0.520 nan 8.360 nan 0.000 0.447 166 A N 1.149 124.003 122.820 0.057 0.000 1.969 166 A HA -0.073 4.247 4.320 0.000 0.000 0.218 166 A C 1.890 179.507 177.584 0.055 0.000 1.169 166 A CA 1.752 53.811 52.037 0.036 0.000 0.635 166 A CB -0.888 18.121 19.000 0.016 0.000 0.810 166 A HN 0.714 nan 8.150 nan 0.000 0.445 167 G N -1.909 106.921 108.800 0.050 0.000 2.527 167 G HA2 -0.137 3.823 3.960 0.000 0.000 0.219 167 G HA3 -0.137 3.823 3.960 0.000 0.000 0.219 167 G C 1.013 175.850 174.900 -0.105 0.000 1.117 167 G CA 0.769 45.842 45.100 -0.045 0.000 0.759 167 G HN 0.484 nan 8.290 nan 0.000 0.556 168 F N 0.370 120.321 119.950 0.002 0.000 2.776 168 F HA 0.328 4.855 4.527 0.000 0.000 0.300 168 F C 1.527 177.334 175.800 0.011 0.000 1.116 168 F CA -0.447 57.575 58.000 0.037 0.000 1.375 168 F CB 0.280 39.347 39.000 0.111 0.000 1.109 168 F HN -0.176 nan 8.300 nan 0.000 0.585 169 R N 1.228 121.802 120.500 0.124 0.000 2.758 169 R HA 0.027 4.367 4.340 0.000 0.000 0.263 169 R C 0.712 177.044 176.300 0.054 0.000 1.010 169 R CA 0.192 56.329 56.100 0.063 0.000 1.114 169 R CB 0.155 30.471 30.300 0.027 0.000 0.985 169 R HN 0.192 nan 8.270 nan 0.000 0.439 170 S N 2.065 117.792 115.700 0.044 0.000 2.645 170 S HA 0.460 4.930 4.470 0.000 0.000 0.266 170 S C -2.347 172.267 174.600 0.023 0.000 1.258 170 S CA -1.357 56.865 58.200 0.037 0.000 0.990 170 S CB 0.941 64.164 63.200 0.038 0.000 0.967 170 S HN 0.282 nan 8.310 nan 0.000 0.556 171 P HA 0.233 nan 4.420 nan 0.000 0.268 171 P C 0.770 178.078 177.300 0.014 0.000 1.204 171 P CA -0.163 62.945 63.100 0.013 0.000 0.768 171 P CB 0.226 31.933 31.700 0.012 0.000 0.842 172 T N 2.593 117.154 114.554 0.010 0.000 2.624 172 T HA -0.292 4.058 4.350 0.000 0.000 0.268 172 T C 1.778 176.486 174.700 0.013 0.000 1.041 172 T CA 2.317 64.423 62.100 0.011 0.000 1.159 172 T CB -0.721 68.152 68.868 0.008 0.000 0.863 172 T HN 0.503 nan 8.240 nan 0.000 0.434 173 A N 0.039 122.866 122.820 0.011 0.000 1.986 173 A HA -0.065 4.255 4.320 0.000 0.000 0.220 173 A C 2.333 179.926 177.584 0.015 0.000 1.171 173 A CA 1.755 53.798 52.037 0.011 0.000 0.640 173 A CB -0.457 18.547 19.000 0.007 0.000 0.811 173 A HN 0.440 nan 8.150 nan 0.000 0.451 174 V N -1.287 118.638 119.914 0.018 0.000 3.604 174 V HA 0.128 4.248 4.120 0.000 0.000 0.277 174 V C 1.084 177.196 176.094 0.031 0.000 1.399 174 V CA -0.140 62.174 62.300 0.024 0.000 1.034 174 V CB -0.410 31.426 31.823 0.022 0.000 0.824 174 V HN 0.547 nan 8.190 nan 0.000 0.439 175 R N 1.429 121.945 120.500 0.028 0.000 2.485 175 R HA 0.154 4.494 4.340 0.000 0.000 0.304 175 R C 1.316 177.636 176.300 0.034 0.000 0.934 175 R CA 1.357 57.475 56.100 0.029 0.000 1.102 175 R CB -0.330 29.984 30.300 0.023 0.000 0.906 175 R HN 0.546 nan 8.270 nan 0.000 0.407 176 G N 3.153 111.976 108.800 0.038 0.000 2.176 176 G HA2 -0.289 3.671 3.960 0.000 0.000 0.253 176 G HA3 -0.289 3.671 3.960 0.000 0.000 0.253 176 G C -0.125 174.814 174.900 0.066 0.000 0.979 176 G CA 0.184 45.312 45.100 0.046 0.000 0.641 176 G HN 0.576 nan 8.290 nan 0.000 0.530 177 K N 0.695 121.137 120.400 0.070 0.000 2.185 177 K HA 0.312 4.632 4.320 0.000 0.000 0.271 177 K C 0.651 177.329 176.600 0.131 0.000 1.013 177 K CA -0.753 55.597 56.287 0.104 0.000 0.943 177 K CB 0.630 33.181 32.500 0.084 0.000 0.998 177 K HN 0.386 nan 8.250 nan 0.000 0.468 178 H N 4.206 123.326 119.070 0.083 0.000 2.836 178 H HA -0.002 4.554 4.556 0.000 0.000 0.368 178 H C -1.604 173.770 175.328 0.076 0.000 1.164 178 H CA -1.013 55.088 56.048 0.088 0.000 1.425 178 H CB 1.094 30.933 29.762 0.128 0.000 1.414 178 H HN 0.414 nan 8.280 nan 0.000 0.614 179 P HA -0.138 nan 4.420 nan 0.000 0.226 179 P C 1.165 178.498 177.300 0.055 0.000 1.146 179 P CA 1.254 64.300 63.100 -0.090 0.000 0.773 179 P CB 0.099 31.700 31.700 -0.165 0.000 0.772 180 S N -1.569 114.310 115.700 0.298 0.000 2.446 180 S HA 0.222 4.692 4.470 0.000 0.000 0.225 180 S C 1.784 176.407 174.600 0.038 0.000 1.016 180 S CA 1.005 59.342 58.200 0.228 0.000 0.943 180 S CB -0.807 62.638 63.200 0.407 0.000 0.786 180 S HN 0.294 nan 8.310 nan 0.000 0.508 181 G N 0.031 108.879 108.800 0.081 0.000 2.316 181 G HA2 -0.144 3.816 3.960 0.000 0.000 0.203 181 G HA3 -0.144 3.816 3.960 0.000 0.000 0.203 181 G C 0.003 174.903 174.900 -0.000 0.000 0.999 181 G CA -0.405 44.678 45.100 -0.028 0.000 0.649 181 G HN 0.467 nan 8.290 nan 0.000 0.489 182 F N 2.154 122.139 119.950 0.059 0.000 2.506 182 F HA 0.422 4.949 4.527 0.000 0.000 0.351 182 F C 0.963 176.786 175.800 0.038 0.000 1.136 182 F CA -0.088 57.924 58.000 0.020 0.000 1.298 182 F CB 0.622 39.598 39.000 -0.041 0.000 1.145 182 F HN -0.080 nan 8.300 nan 0.000 0.593 183 E N 2.817 123.182 120.200 0.276 0.000 2.227 183 E HA 0.148 4.498 4.350 0.000 0.000 0.282 183 E C -0.505 176.154 176.600 0.099 0.000 1.015 183 E CA -0.340 56.150 56.400 0.150 0.000 0.823 183 E CB 1.196 30.958 29.700 0.104 0.000 1.081 183 E HN 0.575 nan 8.360 nan 0.000 0.396 184 E N 1.043 121.284 120.200 0.069 0.000 2.343 184 E HA 0.331 4.681 4.350 0.000 0.000 0.269 184 E C -0.676 175.919 176.600 -0.008 0.000 1.047 184 E CA -0.513 55.892 56.400 0.009 0.000 0.874 184 E CB 1.562 31.280 29.700 0.031 0.000 1.033 184 E HN 0.087 nan 8.360 nan 0.000 0.409 185 V N 3.203 123.089 119.914 -0.047 0.000 2.488 185 V HA 0.241 4.361 4.120 0.000 0.000 0.293 185 V C -0.115 175.934 176.094 -0.075 0.000 1.027 185 V CA -0.770 61.504 62.300 -0.045 0.000 0.862 185 V CB 1.500 33.295 31.823 -0.045 0.000 1.008 185 V HN 0.580 nan 8.190 nan 0.000 0.428 186 R N 2.745 123.201 120.500 -0.074 0.000 2.401 186 R HA 0.532 4.872 4.340 0.000 0.000 0.299 186 R C -0.832 175.335 176.300 -0.222 0.000 1.064 186 R CA 0.041 56.052 56.100 -0.149 0.000 1.000 186 R CB 1.150 31.377 30.300 -0.121 0.000 0.973 186 R HN 0.544 nan 8.270 nan 0.000 0.438 187 V N 5.587 125.321 119.914 -0.300 0.000 2.540 187 V HA 0.289 4.410 4.120 0.000 0.000 0.302 187 V C -0.136 175.741 176.094 -0.361 0.000 1.035 187 V CA -0.355 61.793 62.300 -0.252 0.000 0.873 187 V CB 1.744 33.490 31.823 -0.127 0.000 0.992 187 V HN 0.960 nan 8.190 nan 0.000 0.428 188 H N 5.630 124.693 119.070 -0.012 0.000 2.855 188 H HA 0.286 4.842 4.556 0.000 0.000 0.259 188 H C 0.489 175.812 175.328 -0.009 0.000 0.972 188 H CA 0.605 56.648 56.048 -0.008 0.000 1.213 188 H CB 0.776 30.535 29.762 -0.005 0.000 1.451 188 H HN 0.826 nan 8.280 nan 0.000 0.484 189 N N -0.815 117.940 118.700 0.092 0.000 3.439 189 N HA 0.091 4.831 4.740 0.000 0.000 0.313 189 N C 0.344 175.864 175.510 0.018 0.000 1.598 189 N CA -0.515 52.563 53.050 0.048 0.000 0.830 189 N CB 1.783 40.300 38.487 0.050 0.000 1.849 189 N HN -0.252 nan 8.380 nan 0.000 0.598 190 V N 0.473 120.393 119.914 0.011 0.000 2.488 190 V HA -0.107 4.013 4.120 0.000 0.000 0.246 190 V C 1.292 177.387 176.094 0.001 0.000 1.046 190 V CA 1.488 63.788 62.300 -0.000 0.000 1.053 190 V CB -0.731 31.091 31.823 -0.003 0.000 0.679 190 V HN 0.603 nan 8.190 nan 0.000 0.458 191 D N 0.218 120.623 120.400 0.009 0.000 2.310 191 D HA -0.134 4.506 4.640 0.000 0.000 0.212 191 D C 1.645 177.952 176.300 0.011 0.000 0.965 191 D CA 0.881 54.886 54.000 0.009 0.000 0.879 191 D CB -0.133 40.674 40.800 0.011 0.000 0.921 191 D HN 0.404 nan 8.370 nan 0.000 0.510 192 D N -0.099 120.311 120.400 0.016 0.000 2.277 192 D HA -0.006 4.634 4.640 0.000 0.000 0.208 192 D C 2.123 178.420 176.300 -0.006 0.000 0.962 192 D CA 0.121 54.130 54.000 0.016 0.000 0.865 192 D CB 0.093 40.912 40.800 0.031 0.000 0.939 192 D HN 0.269 nan 8.370 nan 0.000 0.510 193 L N 0.488 121.702 121.223 -0.014 0.000 2.376 193 L HA 0.004 4.344 4.340 0.000 0.000 0.219 193 L C 1.068 177.927 176.870 -0.018 0.000 1.133 193 L CA 0.292 55.116 54.840 -0.026 0.000 0.816 193 L CB -0.102 41.940 42.059 -0.029 0.000 0.933 193 L HN -0.084 nan 8.230 nan 0.000 0.449 194 E N 0.238 120.432 120.200 -0.009 0.000 2.265 194 E HA 0.222 4.572 4.350 0.000 0.000 0.272 194 E C 0.879 177.476 176.600 -0.004 0.000 1.067 194 E CA 0.672 57.068 56.400 -0.006 0.000 0.900 194 E CB 0.324 30.023 29.700 -0.002 0.000 1.017 194 E HN 0.292 nan 8.360 nan 0.000 0.431 195 G N 2.862 111.659 108.800 -0.004 0.000 2.184 195 G HA2 -0.237 3.723 3.960 0.000 0.000 0.206 195 G HA3 -0.237 3.723 3.960 0.000 0.000 0.206 195 G C 0.046 174.945 174.900 -0.001 0.000 0.995 195 G CA -0.057 45.043 45.100 -0.001 0.000 0.651 195 G HN 0.507 nan 8.290 nan 0.000 0.511 196 V N 2.062 121.971 119.914 -0.009 0.000 2.455 196 V HA 0.397 4.517 4.120 0.000 0.000 0.273 196 V C 0.305 176.395 176.094 -0.007 0.000 1.045 196 V CA -0.156 62.136 62.300 -0.013 0.000 0.976 196 V CB 1.569 33.371 31.823 -0.034 0.000 0.993 196 V HN 0.344 nan 8.190 nan 0.000 0.475 197 D N 4.599 125.004 120.400 0.009 0.000 2.402 197 D HA 0.179 4.819 4.640 0.000 0.000 0.235 197 D C 1.396 177.721 176.300 0.041 0.000 1.226 197 D CA 0.200 54.215 54.000 0.025 0.000 0.918 197 D CB 1.259 42.081 40.800 0.036 0.000 1.043 197 D HN 0.608 nan 8.370 nan 0.000 0.506 198 G N 3.361 112.176 108.800 0.025 0.000 2.564 198 G HA2 -0.247 3.713 3.960 0.000 0.000 0.216 198 G HA3 -0.247 3.713 3.960 0.000 0.000 0.216 198 G C 1.119 176.108 174.900 0.148 0.000 1.124 198 G CA 0.255 45.373 45.100 0.031 0.000 0.764 198 G HN 0.448 nan 8.290 nan 0.000 0.550 199 D N -0.586 119.898 120.400 0.140 0.000 2.216 199 D HA 0.012 4.652 4.640 0.000 0.000 0.208 199 D C 2.410 178.834 176.300 0.206 0.000 0.960 199 D CA 0.981 55.073 54.000 0.153 0.000 0.861 199 D CB 0.059 40.900 40.800 0.069 0.000 0.985 199 D HN 0.180 nan 8.370 nan 0.000 0.493 200 T N 0.251 114.919 114.554 0.190 0.000 3.021 200 T HA 0.085 4.435 4.350 0.000 0.000 0.245 200 T C 0.449 175.352 174.700 0.338 0.000 1.028 200 T CA 0.318 62.529 62.100 0.185 0.000 1.139 200 T CB 0.668 69.592 68.868 0.093 0.000 0.884 200 T HN 0.036 nan 8.240 nan 0.000 0.457 201 E N 0.438 120.778 120.200 0.233 0.000 2.207 201 E HA 0.697 5.047 4.350 0.000 0.000 0.270 201 E C -0.982 175.490 176.600 -0.214 0.000 0.927 201 E CA -0.755 55.707 56.400 0.103 0.000 0.799 201 E CB 2.023 31.736 29.700 0.021 0.000 1.172 201 E HN 0.278 nan 8.360 nan 0.000 0.404 202 A N 1.750 124.315 122.820 -0.424 0.000 2.354 202 A HA 0.629 4.949 4.320 0.000 0.000 0.321 202 A C -1.008 176.372 177.584 -0.340 0.000 1.125 202 A CA -0.651 50.964 52.037 -0.703 0.000 0.799 202 A CB 1.601 19.964 19.000 -1.062 0.000 1.293 202 A HN 0.396 nan 8.150 nan 0.000 0.452 203 V N 1.181 120.920 119.914 -0.292 0.000 2.513 203 V HA 0.612 4.732 4.120 0.000 0.000 0.299 203 V C -0.012 175.982 176.094 -0.166 0.000 1.035 203 V CA -0.643 61.545 62.300 -0.188 0.000 0.889 203 V CB 1.608 33.341 31.823 -0.150 0.000 0.988 203 V HN 0.900 nan 8.190 nan 0.000 0.440 204 R N 5.887 126.307 120.500 -0.133 0.000 2.320 204 R HA 0.522 4.862 4.340 0.000 0.000 0.319 204 R C -0.818 175.409 176.300 -0.121 0.000 0.969 204 R CA -0.559 55.477 56.100 -0.108 0.000 0.857 204 R CB 0.819 31.072 30.300 -0.077 0.000 1.160 204 R HN 0.711 nan 8.270 nan 0.000 0.491 205 I N 4.130 124.639 120.570 -0.102 0.000 2.533 205 I HA 0.097 4.267 4.170 0.000 0.000 0.284 205 I C 0.980 177.039 176.117 -0.097 0.000 1.109 205 I CA -0.106 61.131 61.300 -0.105 0.000 1.412 205 I CB 1.149 39.111 38.000 -0.064 0.000 1.396 205 I HN 0.709 nan 8.210 nan 0.000 0.543 206 A N 4.819 127.552 122.820 -0.146 0.000 2.520 206 A HA 0.073 4.393 4.320 0.000 0.000 0.235 206 A C 1.465 179.049 177.584 -0.000 0.000 1.065 206 A CA 0.377 52.370 52.037 -0.074 0.000 0.764 206 A CB 0.240 19.227 19.000 -0.021 0.000 1.002 206 A HN 0.924 nan 8.150 nan 0.000 0.502 207 S N 1.414 117.126 115.700 0.021 0.000 2.383 207 S HA -0.168 4.302 4.470 0.000 0.000 0.227 207 S C 1.567 176.187 174.600 0.034 0.000 1.026 207 S CA 1.508 59.723 58.200 0.025 0.000 0.981 207 S CB -0.353 62.863 63.200 0.025 0.000 0.818 207 S HN 0.733 nan 8.310 nan 0.000 0.472 208 K N 0.887 121.317 120.400 0.050 0.000 2.147 208 K HA 0.069 4.389 4.320 0.000 0.000 0.205 208 K C 0.140 176.767 176.600 0.044 0.000 1.049 208 K CA 0.620 56.935 56.287 0.047 0.000 0.936 208 K CB -0.483 32.050 32.500 0.056 0.000 0.722 208 K HN 0.270 nan 8.250 nan 0.000 0.446 209 V N 2.157 122.103 119.914 0.052 0.000 2.557 209 V HA -0.024 4.096 4.120 0.000 0.000 0.301 209 V C 1.054 177.163 176.094 0.025 0.000 1.026 209 V CA 0.010 62.335 62.300 0.041 0.000 1.137 209 V CB 0.440 32.285 31.823 0.037 0.000 0.917 209 V HN 0.292 nan 8.190 nan 0.000 0.484 210 G N 3.293 112.106 108.800 0.021 0.000 2.599 210 G HA2 0.432 4.392 3.960 0.000 0.000 0.264 210 G HA3 0.432 4.392 3.960 0.000 0.000 0.264 210 G C 1.069 175.976 174.900 0.012 0.000 1.200 210 G CA -0.040 45.069 45.100 0.016 0.000 0.896 210 G HN 1.000 nan 8.290 nan 0.000 0.536 211 A N 0.079 122.905 122.820 0.011 0.000 1.908 211 A HA -0.122 4.198 4.320 0.000 0.000 0.218 211 A C 2.346 179.933 177.584 0.005 0.000 1.181 211 A CA 1.993 54.036 52.037 0.009 0.000 0.627 211 A CB -0.493 18.514 19.000 0.011 0.000 0.818 211 A HN 0.694 nan 8.150 nan 0.000 0.445 212 R N -0.210 120.294 120.500 0.006 0.000 2.082 212 R HA -0.194 4.146 4.340 0.000 0.000 0.234 212 R C 2.308 178.610 176.300 0.002 0.000 1.136 212 R CA 2.133 58.235 56.100 0.003 0.000 0.935 212 R CB -0.322 29.980 30.300 0.004 0.000 0.842 212 R HN 0.523 nan 8.270 nan 0.000 0.430 213 K N 0.104 120.507 120.400 0.005 0.000 2.148 213 K HA -0.117 4.203 4.320 0.000 0.000 0.204 213 K C 2.240 178.839 176.600 -0.001 0.000 1.050 213 K CA 1.162 57.452 56.287 0.004 0.000 0.942 213 K CB 0.039 32.546 32.500 0.011 0.000 0.724 213 K HN 0.152 nan 8.250 nan 0.000 0.446 214 R N 0.527 121.027 120.500 -0.001 0.000 2.105 214 R HA -0.166 4.174 4.340 0.000 0.000 0.239 214 R C 2.267 178.558 176.300 -0.015 0.000 1.135 214 R CA 1.798 57.893 56.100 -0.008 0.000 0.967 214 R CB -0.148 30.149 30.300 -0.004 0.000 0.861 214 R HN 0.379 nan 8.270 nan 0.000 0.442 215 E N 0.704 120.897 120.200 -0.011 0.000 2.058 215 E HA -0.227 4.124 4.350 0.000 0.000 0.194 215 E C 1.984 178.573 176.600 -0.017 0.000 0.997 215 E CA 1.262 57.653 56.400 -0.015 0.000 0.801 215 E CB 0.135 29.829 29.700 -0.010 0.000 0.746 215 E HN 0.265 nan 8.360 nan 0.000 0.450 216 R N 0.136 120.629 120.500 -0.013 0.000 2.070 216 R HA -0.104 4.236 4.340 0.000 0.000 0.233 216 R C 2.596 178.885 176.300 -0.018 0.000 1.137 216 R CA 1.599 57.691 56.100 -0.013 0.000 0.945 216 R CB -0.419 29.876 30.300 -0.008 0.000 0.845 216 R HN 0.293 nan 8.270 nan 0.000 0.430 217 I N 1.022 121.580 120.570 -0.019 0.000 2.208 217 I HA -0.292 3.878 4.170 0.000 0.000 0.245 217 I C 2.221 178.316 176.117 -0.037 0.000 1.097 217 I CA 1.526 62.810 61.300 -0.026 0.000 1.363 217 I CB -0.358 37.626 38.000 -0.026 0.000 1.051 217 I HN 0.271 nan 8.210 nan 0.000 0.413 218 E N 0.800 120.977 120.200 -0.039 0.000 2.031 218 E HA -0.278 4.072 4.350 0.000 0.000 0.193 218 E C 2.081 178.652 176.600 -0.047 0.000 0.994 218 E CA 1.745 58.115 56.400 -0.049 0.000 0.800 218 E CB -0.179 29.490 29.700 -0.051 0.000 0.752 218 E HN 0.642 nan 8.360 nan 0.000 0.447 219 E N 0.961 121.138 120.200 -0.038 0.000 2.153 219 E HA -0.243 4.107 4.350 0.000 0.000 0.194 219 E C 1.893 178.474 176.600 -0.032 0.000 0.988 219 E CA 1.288 57.667 56.400 -0.034 0.000 0.811 219 E CB -0.068 29.615 29.700 -0.027 0.000 0.746 219 E HN 0.087 nan 8.360 nan 0.000 0.466 220 E N 0.787 120.970 120.200 -0.030 0.000 2.208 220 E HA -0.025 4.325 4.350 0.000 0.000 0.193 220 E C 1.875 178.455 176.600 -0.033 0.000 0.988 220 E CA 1.193 57.577 56.400 -0.027 0.000 0.828 220 E CB -0.106 29.581 29.700 -0.023 0.000 0.763 220 E HN 0.419 nan 8.360 nan 0.000 0.478 221 A N 0.419 123.213 122.820 -0.043 0.000 1.929 221 A HA -0.144 4.176 4.320 0.000 0.000 0.216 221 A C 2.106 179.658 177.584 -0.053 0.000 1.176 221 A CA 1.444 53.448 52.037 -0.054 0.000 0.628 221 A CB -0.487 18.471 19.000 -0.070 0.000 0.816 221 A HN 0.358 nan 8.150 nan 0.000 0.444 222 E N 0.145 120.315 120.200 -0.050 0.000 2.051 222 E HA -0.240 4.110 4.350 0.000 0.000 0.192 222 E C 1.155 177.736 176.600 -0.033 0.000 0.991 222 E CA 1.495 57.868 56.400 -0.045 0.000 0.799 222 E CB -0.151 29.522 29.700 -0.045 0.000 0.748 222 E HN 0.501 nan 8.360 nan 0.000 0.449 223 D N 0.005 120.388 120.400 -0.029 0.000 2.218 223 D HA -0.121 4.520 4.640 0.000 0.000 0.204 223 D C 1.408 177.696 176.300 -0.019 0.000 0.976 223 D CA 1.211 55.198 54.000 -0.021 0.000 0.853 223 D CB -0.091 40.698 40.800 -0.019 0.000 0.939 223 D HN 0.294 nan 8.370 nan 0.000 0.481 224 A N -0.154 122.652 122.820 -0.023 0.000 2.278 224 A HA 0.406 4.726 4.320 0.000 0.000 0.212 224 A C 1.633 179.205 177.584 -0.020 0.000 1.213 224 A CA 0.805 52.829 52.037 -0.020 0.000 0.840 224 A CB -0.279 18.707 19.000 -0.024 0.000 0.866 224 A HN 0.201 nan 8.150 nan 0.000 0.489 225 G N -0.450 108.337 108.800 -0.022 0.000 2.198 225 G HA2 -0.236 3.724 3.960 0.000 0.000 0.260 225 G HA3 -0.236 3.724 3.960 0.000 0.000 0.260 225 G C -0.038 174.845 174.900 -0.027 0.000 1.025 225 G CA 0.557 45.648 45.100 -0.015 0.000 0.769 225 G HN 0.539 nan 8.290 nan 0.000 0.507 226 I N -0.343 120.192 120.570 -0.059 0.000 2.441 226 I HA 0.449 4.619 4.170 0.000 0.000 0.295 226 I C 0.739 176.768 176.117 -0.148 0.000 0.994 226 I CA -1.091 60.143 61.300 -0.110 0.000 1.144 226 I CB 1.685 39.617 38.000 -0.113 0.000 1.314 226 I HN 0.174 nan 8.210 nan 0.000 0.445 227 R N 4.942 125.297 120.500 -0.242 0.000 2.410 227 R HA 0.565 4.905 4.340 0.000 0.000 0.288 227 R C -1.402 174.741 176.300 -0.261 0.000 1.051 227 R CA -0.409 55.546 56.100 -0.241 0.000 1.021 227 R CB 1.351 31.473 30.300 -0.296 0.000 1.032 227 R HN 0.469 nan 8.270 nan 0.000 0.481 228 V N 6.932 126.735 119.914 -0.185 0.000 2.347 228 V HA 0.123 4.243 4.120 0.000 0.000 0.280 228 V C 1.289 177.294 176.094 -0.148 0.000 1.021 228 V CA -0.439 61.764 62.300 -0.162 0.000 0.847 228 V CB 1.513 33.266 31.823 -0.115 0.000 0.990 228 V HN 0.870 nan 8.190 nan 0.000 0.444 229 L N 3.638 124.760 121.223 -0.167 0.000 2.083 229 L HA -0.047 4.293 4.340 0.000 0.000 0.209 229 L C 1.190 178.041 176.870 -0.031 0.000 1.083 229 L CA 1.069 55.831 54.840 -0.131 0.000 0.752 229 L CB -0.174 41.781 42.059 -0.174 0.000 0.899 229 L HN 0.860 nan 8.230 nan 0.000 0.433 230 N N 0.107 118.791 118.700 -0.027 0.000 2.976 230 N HA 0.264 5.004 4.740 0.000 0.000 0.255 230 N C -2.793 172.725 175.510 0.013 0.000 1.312 230 N CA -1.381 51.682 53.050 0.021 0.000 0.897 230 N CB 0.369 38.866 38.487 0.017 0.000 1.184 230 N HN 0.064 nan 8.380 nan 0.000 0.497 231 P HA 0.196 nan 4.420 nan 0.000 0.278 231 P C -0.307 176.984 177.300 -0.015 0.000 1.258 231 P CA -0.058 63.007 63.100 -0.059 0.000 0.811 231 P CB 1.080 32.679 31.700 -0.168 0.000 1.063 232 T N 1.562 116.078 114.554 -0.063 0.000 2.856 232 T HA 0.258 4.608 4.350 0.000 0.000 0.292 232 T C -0.513 174.133 174.700 -0.089 0.000 0.980 232 T CA 0.314 62.417 62.100 0.006 0.000 1.091 232 T CB -0.172 68.693 68.868 -0.005 0.000 0.936 232 T HN 0.171 nan 8.240 nan 0.000 0.503 233 Y N 2.454 122.752 120.300 -0.004 0.000 2.434 233 Y HA 0.434 4.984 4.550 0.000 0.000 0.341 233 Y C 0.249 176.148 175.900 -0.002 0.000 0.965 233 Y CA -0.664 57.435 58.100 -0.002 0.000 1.205 233 Y CB 0.477 38.937 38.460 0.000 0.000 1.121 233 Y HN 0.303 nan 8.280 nan 0.000 0.507 234 V N 3.173 123.113 119.914 0.043 0.000 2.713 234 V HA 0.366 4.486 4.120 0.000 0.000 0.307 234 V C -0.438 175.682 176.094 0.044 0.000 1.052 234 V CA -1.260 61.060 62.300 0.035 0.000 0.967 234 V CB 1.765 33.587 31.823 -0.002 0.000 1.019 234 V HN 0.530 nan 8.190 nan 0.000 0.459 235 E N 1.997 122.220 120.200 0.037 0.000 2.167 235 E HA 0.580 4.930 4.350 0.000 0.000 0.284 235 E C -0.597 176.015 176.600 0.019 0.000 1.016 235 E CA -0.204 56.216 56.400 0.034 0.000 0.817 235 E CB 1.323 31.041 29.700 0.030 0.000 1.080 235 E HN 0.402 nan 8.360 nan 0.000 0.397 236 V N 0.000 119.925 119.914 0.018 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 0.010 0.000 1.235 236 V CB 0.000 31.825 31.823 0.002 0.000 1.184 236 V HN 0.000 nan 8.190 nan 0.000 0.556