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 1kc8_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 1.305 121.520 120.200 0.025 0.000 2.369 96 E HA 0.704 5.054 4.350 0.000 0.000 0.270 96 E C -1.125 175.506 176.600 0.051 0.000 0.909 96 E CA -1.131 55.290 56.400 0.035 0.000 0.775 96 E CB 1.514 31.234 29.700 0.033 0.000 1.270 96 E HN 0.121 nan 8.360 nan 0.000 0.445 97 L N 1.975 123.244 121.223 0.076 0.000 2.367 97 L HA 0.228 4.568 4.340 0.000 0.000 0.275 97 L C -0.038 176.921 176.870 0.149 0.000 1.129 97 L CA -0.197 54.722 54.840 0.133 0.000 0.839 97 L CB 0.622 42.788 42.059 0.178 0.000 1.133 97 L HN 0.487 nan 8.230 nan 0.000 0.453 98 Q N 2.636 122.490 119.800 0.091 0.000 2.305 98 Q HA 0.517 4.857 4.340 0.000 0.000 0.271 98 Q C -0.779 175.071 176.000 -0.248 0.000 1.046 98 Q CA -0.620 55.168 55.803 -0.025 0.000 0.798 98 Q CB 2.554 31.273 28.738 -0.032 0.000 1.286 98 Q HN 0.717 nan 8.270 nan 0.000 0.435 99 A N 2.812 125.318 122.820 -0.524 0.000 2.354 99 A HA 0.497 4.817 4.320 0.000 0.000 0.269 99 A C 0.112 177.469 177.584 -0.378 0.000 1.109 99 A CA -0.319 51.210 52.037 -0.847 0.000 0.800 99 A CB 0.473 18.818 19.000 -1.091 0.000 1.045 99 A HN 0.628 nan 8.150 nan 0.000 0.489 100 R N 0.795 121.116 120.500 -0.299 0.000 2.679 100 R HA 0.487 4.827 4.340 0.000 0.000 0.269 100 R C 0.943 177.156 176.300 -0.145 0.000 1.076 100 R CA 0.923 56.922 56.100 -0.168 0.000 1.160 100 R CB 0.409 30.637 30.300 -0.120 0.000 1.054 100 R HN 1.560 nan 8.270 nan 0.000 0.507 101 G N 0.779 109.518 108.800 -0.102 0.000 2.782 101 G HA2 -0.268 3.692 3.960 0.000 0.000 0.228 101 G HA3 -0.268 3.692 3.960 0.000 0.000 0.228 101 G C -0.220 174.633 174.900 -0.077 0.000 1.372 101 G CA -0.788 44.260 45.100 -0.087 0.000 0.862 101 G HN 0.517 nan 8.290 nan 0.000 0.547 102 L N 1.242 122.425 121.223 -0.067 0.000 2.511 102 L HA 0.188 4.528 4.340 0.000 0.000 0.239 102 L C 2.174 179.020 176.870 -0.040 0.000 1.400 102 L CA 0.254 55.068 54.840 -0.045 0.000 1.226 102 L CB -0.750 41.289 42.059 -0.035 0.000 1.475 102 L HN 0.682 nan 8.230 nan 0.000 0.428 103 T N -0.394 114.133 114.554 -0.044 0.000 2.759 103 T HA -0.125 4.225 4.350 0.000 0.000 0.269 103 T C 1.661 176.372 174.700 0.019 0.000 1.042 103 T CA 1.368 63.452 62.100 -0.026 0.000 1.140 103 T CB 0.026 68.871 68.868 -0.038 0.000 0.864 103 T HN 0.470 nan 8.240 nan 0.000 0.455 104 E N 0.910 121.124 120.200 0.024 0.000 2.435 104 E HA 0.087 4.437 4.350 0.000 0.000 0.195 104 E C 0.883 177.527 176.600 0.072 0.000 1.029 104 E CA 0.076 56.502 56.400 0.044 0.000 0.865 104 E CB -0.029 29.687 29.700 0.028 0.000 0.833 104 E HN 0.465 nan 8.360 nan 0.000 0.510 105 K N 1.545 121.999 120.400 0.089 0.000 2.524 105 K HA -0.005 4.315 4.320 0.000 0.000 0.279 105 K C -0.441 176.323 176.600 0.273 0.000 0.993 105 K CA 0.706 57.087 56.287 0.158 0.000 1.030 105 K CB 0.450 33.045 32.500 0.159 0.000 0.891 105 K HN -0.193 nan 8.250 nan 0.000 0.488 106 T N 5.901 120.540 114.554 0.141 0.000 2.887 106 T HA 0.445 4.795 4.350 0.000 0.000 0.288 106 T C -2.526 171.972 174.700 -0.337 0.000 1.021 106 T CA -1.308 60.731 62.100 -0.101 0.000 1.000 106 T CB 1.810 70.621 68.868 -0.094 0.000 1.034 106 T HN 0.566 nan 8.240 nan 0.000 0.467 107 P HA 0.327 nan 4.420 nan 0.000 0.281 107 P C -1.408 175.704 177.300 -0.313 0.000 1.264 107 P CA -0.585 62.088 63.100 -0.712 0.000 0.824 107 P CB 0.870 31.887 31.700 -1.138 0.000 1.092 108 D N 1.956 122.256 120.400 -0.168 0.000 2.280 108 D HA 0.364 5.004 4.640 0.000 0.000 0.236 108 D C -0.595 175.652 176.300 -0.089 0.000 1.082 108 D CA -0.366 53.574 54.000 -0.101 0.000 0.834 108 D CB 1.108 41.877 40.800 -0.052 0.000 1.100 108 D HN 0.254 nan 8.370 nan 0.000 0.486 109 L N 1.351 122.524 121.223 -0.084 0.000 2.354 109 L HA 0.319 4.659 4.340 0.000 0.000 0.269 109 L C 0.895 177.740 176.870 -0.043 0.000 1.005 109 L CA -1.129 53.673 54.840 -0.064 0.000 0.819 109 L CB 2.058 44.071 42.059 -0.076 0.000 1.311 109 L HN 0.506 nan 8.230 nan 0.000 0.423 110 S N -0.568 115.114 115.700 -0.030 0.000 2.572 110 S HA -0.018 4.452 4.470 0.000 0.000 0.267 110 S C 0.589 175.175 174.600 -0.023 0.000 1.361 110 S CA -0.397 57.790 58.200 -0.022 0.000 1.009 110 S CB 0.668 63.859 63.200 -0.015 0.000 0.888 110 S HN 0.651 nan 8.310 nan 0.000 0.553 111 D N 0.846 121.234 120.400 -0.019 0.000 2.117 111 D HA -0.129 4.511 4.640 0.000 0.000 0.197 111 D C 1.814 178.105 176.300 -0.016 0.000 0.987 111 D CA 1.746 55.735 54.000 -0.018 0.000 0.829 111 D CB -0.339 40.452 40.800 -0.015 0.000 0.961 111 D HN 0.815 nan 8.370 nan 0.000 0.460 112 E N 1.155 121.347 120.200 -0.013 0.000 2.077 112 E HA -0.165 4.185 4.350 0.000 0.000 0.193 112 E C 1.410 178.003 176.600 -0.010 0.000 0.989 112 E CA 1.327 57.721 56.400 -0.010 0.000 0.800 112 E CB -0.077 29.619 29.700 -0.007 0.000 0.746 112 E HN 0.086 nan 8.360 nan 0.000 0.452 113 D N -0.341 120.051 120.400 -0.013 0.000 2.097 113 D HA -0.090 4.550 4.640 0.000 0.000 0.195 113 D C 1.752 178.040 176.300 -0.019 0.000 0.989 113 D CA 1.702 55.694 54.000 -0.014 0.000 0.827 113 D CB -0.541 40.248 40.800 -0.018 0.000 0.966 113 D HN 0.315 nan 8.370 nan 0.000 0.456 114 A N 0.512 123.315 122.820 -0.028 0.000 2.019 114 A HA -0.180 4.140 4.320 0.000 0.000 0.219 114 A C 2.129 179.699 177.584 -0.023 0.000 1.164 114 A CA 1.452 53.468 52.037 -0.034 0.000 0.644 114 A CB -0.437 18.538 19.000 -0.041 0.000 0.805 114 A HN 0.133 nan 8.150 nan 0.000 0.449 115 R N -0.296 120.195 120.500 -0.015 0.000 2.062 115 R HA 0.028 4.368 4.340 0.000 0.000 0.229 115 R C 1.859 178.159 176.300 -0.000 0.000 1.128 115 R CA 1.255 57.350 56.100 -0.008 0.000 0.960 115 R CB -0.345 29.951 30.300 -0.007 0.000 0.855 115 R HN 0.496 nan 8.270 nan 0.000 0.432 116 L N 0.851 122.074 121.223 -0.000 0.000 2.141 116 L HA -0.167 4.174 4.340 0.000 0.000 0.209 116 L C 2.466 179.344 176.870 0.014 0.000 1.094 116 L CA 0.575 55.419 54.840 0.006 0.000 0.763 116 L CB -0.401 41.661 42.059 0.005 0.000 0.908 116 L HN 0.278 nan 8.230 nan 0.000 0.437 117 L N -0.495 120.733 121.223 0.007 0.000 2.056 117 L HA -0.158 4.182 4.340 0.000 0.000 0.207 117 L C 2.441 179.328 176.870 0.029 0.000 1.078 117 L CA 1.918 56.766 54.840 0.013 0.000 0.749 117 L CB -0.569 41.484 42.059 -0.010 0.000 0.901 117 L HN 0.075 nan 8.230 nan 0.000 0.433 118 T N -0.936 113.626 114.554 0.013 0.000 2.833 118 T HA -0.224 4.126 4.350 0.000 0.000 0.269 118 T C 1.742 176.488 174.700 0.076 0.000 1.054 118 T CA 1.548 63.667 62.100 0.031 0.000 1.135 118 T CB -0.105 68.765 68.868 0.004 0.000 0.869 118 T HN 0.484 nan 8.240 nan 0.000 0.466 119 Q N 0.741 120.569 119.800 0.048 0.000 2.049 119 Q HA -0.067 4.273 4.340 0.000 0.000 0.198 119 Q C 2.517 178.548 176.000 0.052 0.000 0.971 119 Q CA 1.032 56.860 55.803 0.041 0.000 0.833 119 Q CB -0.042 28.709 28.738 0.021 0.000 0.896 119 Q HN 0.378 nan 8.270 nan 0.000 0.434 120 R N -0.314 120.220 120.500 0.058 0.000 2.083 120 R HA -0.225 4.115 4.340 0.000 0.000 0.237 120 R C 2.492 178.839 176.300 0.078 0.000 1.137 120 R CA 1.839 57.974 56.100 0.059 0.000 0.951 120 R CB -0.533 29.803 30.300 0.060 0.000 0.851 120 R HN 0.483 nan 8.270 nan 0.000 0.434 121 H N 0.310 119.380 119.070 -0.001 0.000 2.421 121 H HA -0.102 4.454 4.556 0.000 0.000 0.298 121 H C 2.024 177.350 175.328 -0.004 0.000 1.087 121 H CA 1.643 57.689 56.048 -0.004 0.000 1.330 121 H CB 0.070 29.828 29.762 -0.006 0.000 1.388 121 H HN 0.204 nan 8.280 nan 0.000 0.526 122 R N 0.396 120.924 120.500 0.048 0.000 2.062 122 R HA -0.047 4.293 4.340 0.000 0.000 0.226 122 R C 2.351 178.617 176.300 -0.055 0.000 1.125 122 R CA 1.143 57.232 56.100 -0.018 0.000 0.966 122 R CB -0.042 30.287 30.300 0.049 0.000 0.861 122 R HN 0.171 nan 8.270 nan 0.000 0.433 123 V N 0.604 120.504 119.914 -0.023 0.000 2.307 123 V HA -0.005 4.115 4.120 0.000 0.000 0.245 123 V C 1.550 177.625 176.094 -0.030 0.000 1.045 123 V CA 1.472 63.759 62.300 -0.023 0.000 1.024 123 V CB -1.087 30.732 31.823 -0.007 0.000 0.651 123 V HN 0.792 nan 8.190 nan 0.000 0.449 124 G N 1.058 109.841 108.800 -0.029 0.000 2.645 124 G HA2 -0.242 3.718 3.960 0.000 0.000 0.246 124 G HA3 -0.242 3.718 3.960 0.000 0.000 0.246 124 G C -0.266 174.647 174.900 0.022 0.000 1.322 124 G CA 0.330 45.413 45.100 -0.029 0.000 0.898 124 G HN 0.895 nan 8.290 nan 0.000 0.573 125 K N -0.982 119.422 120.400 0.006 0.000 2.579 125 K HA 0.677 4.997 4.320 0.000 0.000 0.284 125 K C -2.957 173.552 176.600 -0.151 0.000 0.990 125 K CA -1.316 54.987 56.287 0.026 0.000 0.880 125 K CB 1.734 34.316 32.500 0.137 0.000 1.488 125 K HN 0.656 nan 8.250 nan 0.000 0.425 126 P HA 0.099 nan 4.420 nan 0.000 0.274 126 P C -0.021 176.947 177.300 -0.553 0.000 1.256 126 P CA -0.281 62.450 63.100 -0.613 0.000 0.795 126 P CB 0.731 31.821 31.700 -1.017 0.000 1.038 127 Q N -0.649 118.941 119.800 -0.350 0.000 2.224 127 Q HA -0.030 4.310 4.340 0.000 0.000 0.203 127 Q C 0.090 176.057 176.000 -0.054 0.000 0.970 127 Q CA 0.478 56.190 55.803 -0.151 0.000 0.865 127 Q CB -0.450 28.244 28.738 -0.073 0.000 0.922 127 Q HN 0.432 nan 8.270 nan 0.000 0.445 128 F N 1.132 120.984 119.950 -0.163 0.000 3.027 128 F HA -0.246 4.281 4.527 0.000 0.000 0.276 128 F C -0.149 175.663 175.800 0.019 0.000 0.967 128 F CA -0.426 57.412 58.000 -0.270 0.000 0.929 128 F CB -1.296 37.397 39.000 -0.511 0.000 0.873 128 F HN 0.165 nan 8.300 nan 0.000 0.787 129 N N 0.858 119.719 118.700 0.269 0.000 2.495 129 N HA 0.296 5.036 4.740 0.000 0.000 0.280 129 N C 0.305 176.083 175.510 0.447 0.000 1.168 129 N CA -0.755 52.429 53.050 0.224 0.000 0.978 129 N CB 0.815 39.237 38.487 -0.108 0.000 1.191 129 N HN 0.293 nan 8.380 nan 0.000 0.497 130 R N 1.073 121.749 120.500 0.293 0.000 2.585 130 R HA -0.084 4.256 4.340 0.000 0.000 0.275 130 R C 0.380 176.820 176.300 0.232 0.000 1.018 130 R CA -0.107 56.086 56.100 0.155 0.000 1.072 130 R CB 0.387 30.698 30.300 0.018 0.000 0.953 130 R HN 0.570 nan 8.270 nan 0.000 0.419 131 Q N 3.750 123.599 119.800 0.082 0.000 2.269 131 Q HA -0.141 4.199 4.340 0.000 0.000 0.300 131 Q C -0.772 175.264 176.000 0.060 0.000 1.070 131 Q CA 0.377 56.243 55.803 0.105 0.000 0.957 131 Q CB 0.567 29.317 28.738 0.020 0.000 1.131 131 Q HN 0.735 nan 8.270 nan 0.000 0.377 132 D N 0.973 121.399 120.400 0.045 0.000 3.079 132 D HA -0.259 4.381 4.640 0.000 0.000 0.214 132 D C 0.881 177.024 176.300 -0.261 0.000 1.145 132 D CA 1.519 55.386 54.000 -0.221 0.000 0.958 132 D CB -1.489 39.205 40.800 -0.177 0.000 1.117 132 D HN 0.974 nan 8.370 nan 0.000 0.416 133 H N 0.179 119.248 119.070 -0.001 0.000 2.457 133 H HA -0.173 4.383 4.556 0.000 0.000 0.297 133 H C 1.734 177.065 175.328 0.006 0.000 1.092 133 H CA 1.995 58.049 56.048 0.011 0.000 1.309 133 H CB -0.644 29.163 29.762 0.075 0.000 1.382 133 H HN 0.644 nan 8.280 nan 0.000 0.535 134 H N 0.094 118.698 119.070 -0.775 0.000 2.555 134 H HA 0.219 4.775 4.556 0.000 0.000 0.269 134 H C 1.661 176.874 175.328 -0.191 0.000 0.988 134 H CA 0.321 56.083 56.048 -0.476 0.000 1.178 134 H CB 0.081 29.525 29.762 -0.531 0.000 1.373 134 H HN 0.265 nan 8.280 nan 0.000 0.588 135 K N -0.521 119.542 120.400 -0.562 0.000 2.334 135 K HA 0.121 4.441 4.320 0.000 0.000 0.195 135 K C -0.035 176.466 176.600 -0.166 0.000 1.045 135 K CA 0.217 56.296 56.287 -0.347 0.000 1.004 135 K CB 0.551 32.814 32.500 -0.395 0.000 0.837 135 K HN -0.006 nan 8.250 nan 0.000 0.510 136 K N 0.652 120.973 120.400 -0.132 0.000 2.535 136 K HA 0.196 4.516 4.320 0.000 0.000 0.250 136 K C -0.172 176.412 176.600 -0.027 0.000 0.948 136 K CA -0.244 56.004 56.287 -0.066 0.000 0.796 136 K CB 1.445 33.908 32.500 -0.063 0.000 1.216 136 K HN -0.263 nan 8.250 nan 0.000 0.432 137 K N 1.692 122.086 120.400 -0.010 0.000 2.147 137 K HA -0.150 4.170 4.320 0.000 0.000 0.205 137 K C 1.361 177.969 176.600 0.015 0.000 1.049 137 K CA 1.491 57.785 56.287 0.012 0.000 0.936 137 K CB 0.086 32.592 32.500 0.010 0.000 0.722 137 K HN 0.523 nan 8.250 nan 0.000 0.446 138 R N 0.413 120.914 120.500 0.002 0.000 2.235 138 R HA 0.006 4.346 4.340 0.000 0.000 0.213 138 R C 0.191 176.495 176.300 0.005 0.000 1.059 138 R CA 0.486 56.587 56.100 0.002 0.000 0.997 138 R CB -0.145 30.151 30.300 -0.007 0.000 0.884 138 R HN -0.159 nan 8.270 nan 0.000 0.462 139 V N 2.953 122.873 119.914 0.010 0.000 2.348 139 V HA 0.153 4.273 4.120 0.000 0.000 0.270 139 V C 0.438 176.571 176.094 0.065 0.000 1.037 139 V CA -0.568 61.745 62.300 0.021 0.000 0.872 139 V CB 1.094 32.923 31.823 0.009 0.000 1.002 139 V HN 0.454 nan 8.190 nan 0.000 0.464 140 S N 3.259 118.988 115.700 0.049 0.000 2.655 140 S HA 0.147 4.617 4.470 0.000 0.000 0.265 140 S C 1.295 175.922 174.600 0.044 0.000 1.240 140 S CA 0.408 58.639 58.200 0.053 0.000 0.986 140 S CB 1.343 64.557 63.200 0.023 0.000 0.985 140 S HN 0.636 nan 8.310 nan 0.000 0.562 141 T N 0.798 115.333 114.554 -0.031 0.000 2.951 141 T HA 0.040 4.390 4.350 0.000 0.000 0.268 141 T C 1.039 175.712 174.700 -0.044 0.000 1.073 141 T CA 1.095 63.088 62.100 -0.177 0.000 1.134 141 T CB -0.693 68.029 68.868 -0.243 0.000 0.884 141 T HN 0.738 nan 8.240 nan 0.000 0.479 142 S N 1.923 117.627 115.700 0.007 0.000 2.673 142 S HA -0.044 4.426 4.470 0.000 0.000 0.308 142 S C -0.124 174.534 174.600 0.098 0.000 1.246 142 S CA -0.559 57.676 58.200 0.059 0.000 1.077 142 S CB -0.255 62.966 63.200 0.036 0.000 0.814 142 S HN 0.501 nan 8.310 nan 0.000 0.503 143 W N 6.952 128.238 121.300 -0.023 0.000 2.295 143 W HA 0.175 4.835 4.660 0.000 0.000 0.335 143 W C -0.266 176.244 176.519 -0.016 0.000 1.351 143 W CA -0.265 57.072 57.345 -0.013 0.000 1.273 143 W CB 0.327 29.768 29.460 -0.032 0.000 1.214 143 W HN 0.584 nan 8.180 nan 0.000 0.563 144 R N 5.013 124.928 120.500 -0.975 0.000 2.604 144 R HA 0.152 4.492 4.340 0.000 0.000 0.281 144 R C -0.639 174.940 176.300 -1.202 0.000 1.020 144 R CA -1.153 54.484 56.100 -0.771 0.000 0.899 144 R CB 1.955 32.020 30.300 -0.392 0.000 1.205 144 R HN 0.539 nan 8.270 nan 0.000 0.450 145 K N 4.283 124.273 120.400 -0.683 0.000 2.436 145 K HA 0.097 4.417 4.320 0.000 0.000 0.282 145 K C -1.854 174.557 176.600 -0.315 0.000 1.044 145 K CA -0.917 55.140 56.287 -0.382 0.000 1.028 145 K CB 0.449 32.900 32.500 -0.082 0.000 0.919 145 K HN 0.213 nan 8.250 nan 0.000 0.474 146 P HA 0.036 nan 4.420 nan 0.000 0.270 146 P C -0.630 176.625 177.300 -0.074 0.000 1.242 146 P CA -0.039 62.968 63.100 -0.154 0.000 0.768 146 P CB 0.881 32.531 31.700 -0.082 0.000 0.820 147 R N 2.113 122.568 120.500 -0.074 0.000 2.308 147 R HA 0.125 4.465 4.340 0.000 0.000 0.202 147 R C 1.316 177.599 176.300 -0.028 0.000 0.898 147 R CA -0.017 56.057 56.100 -0.044 0.000 1.046 147 R CB -0.106 30.164 30.300 -0.050 0.000 1.026 147 R HN 0.502 nan 8.270 nan 0.000 0.512 148 G N 2.045 110.827 108.800 -0.031 0.000 2.305 148 G HA2 -0.088 3.872 3.960 0.000 0.000 0.243 148 G HA3 -0.088 3.872 3.960 0.000 0.000 0.243 148 G C 0.788 175.683 174.900 -0.008 0.000 1.288 148 G CA -0.285 44.803 45.100 -0.020 0.000 0.901 148 G HN 0.120 nan 8.290 nan 0.000 0.516 149 Q N 1.655 121.451 119.800 -0.006 0.000 2.297 149 Q HA -0.074 4.266 4.340 0.000 0.000 0.208 149 Q C 2.099 178.101 176.000 0.004 0.000 0.981 149 Q CA 1.053 56.856 55.803 0.000 0.000 0.876 149 Q CB -0.002 28.735 28.738 -0.000 0.000 0.921 149 Q HN 0.725 nan 8.270 nan 0.000 0.446 150 L N 0.002 121.226 121.223 0.001 0.000 2.766 150 L HA 0.200 4.540 4.340 0.000 0.000 0.242 150 L C 0.818 177.692 176.870 0.007 0.000 1.136 150 L CA -0.398 54.444 54.840 0.004 0.000 0.933 150 L CB 0.486 42.546 42.059 0.002 0.000 1.241 150 L HN -0.115 nan 8.230 nan 0.000 0.522 151 S N 0.945 116.647 115.700 0.005 0.000 2.626 151 S HA -0.049 4.421 4.470 0.000 0.000 0.303 151 S C 1.450 176.063 174.600 0.022 0.000 1.256 151 S CA -0.192 58.013 58.200 0.007 0.000 1.069 151 S CB 0.501 63.702 63.200 0.001 0.000 0.807 151 S HN 0.163 nan 8.310 nan 0.000 0.500 152 K N 4.097 124.512 120.400 0.025 0.000 2.155 152 K HA -0.095 4.225 4.320 0.000 0.000 0.203 152 K C 2.063 178.694 176.600 0.052 0.000 1.052 152 K CA 1.279 57.587 56.287 0.035 0.000 0.948 152 K CB -0.443 32.077 32.500 0.034 0.000 0.728 152 K HN 0.837 nan 8.250 nan 0.000 0.448 153 Q N 1.061 120.898 119.800 0.061 0.000 2.049 153 Q HA -0.088 4.252 4.340 0.000 0.000 0.198 153 Q C 2.289 178.347 176.000 0.098 0.000 0.971 153 Q CA 1.069 56.928 55.803 0.094 0.000 0.833 153 Q CB 0.047 28.853 28.738 0.115 0.000 0.896 153 Q HN 0.145 nan 8.270 nan 0.000 0.434 154 R N 0.181 120.724 120.500 0.072 0.000 2.127 154 R HA -0.143 4.197 4.340 0.000 0.000 0.238 154 R C 1.879 178.219 176.300 0.067 0.000 1.134 154 R CA 1.536 57.678 56.100 0.070 0.000 0.975 154 R CB 0.022 30.345 30.300 0.038 0.000 0.865 154 R HN 0.204 nan 8.270 nan 0.000 0.447 155 R N -1.128 119.405 120.500 0.056 0.000 2.307 155 R HA 0.047 4.387 4.340 0.000 0.000 0.199 155 R C 0.863 177.197 176.300 0.058 0.000 1.000 155 R CA 0.600 56.730 56.100 0.049 0.000 1.023 155 R CB 0.341 30.663 30.300 0.037 0.000 0.908 155 R HN 0.479 nan 8.270 nan 0.000 0.473 156 G N 1.511 110.354 108.800 0.073 0.000 2.171 156 G HA2 -0.259 3.701 3.960 0.000 0.000 0.238 156 G HA3 -0.259 3.701 3.960 0.000 0.000 0.238 156 G C 0.060 174.999 174.900 0.064 0.000 1.039 156 G CA -0.385 44.762 45.100 0.079 0.000 0.759 156 G HN 0.231 nan 8.290 nan 0.000 0.501 157 I N 0.758 121.362 120.570 0.058 0.000 2.533 157 I HA 0.115 4.285 4.170 0.000 0.000 0.284 157 I C 1.248 177.394 176.117 0.047 0.000 1.109 157 I CA -0.193 61.135 61.300 0.046 0.000 1.412 157 I CB 0.851 38.875 38.000 0.040 0.000 1.396 157 I HN 0.173 nan 8.210 nan 0.000 0.543 158 K N 5.685 126.109 120.400 0.039 0.000 2.472 158 K HA 0.098 4.418 4.320 0.000 0.000 0.280 158 K C 0.899 177.517 176.600 0.030 0.000 1.028 158 K CA 1.047 57.355 56.287 0.035 0.000 1.045 158 K CB 0.195 32.711 32.500 0.027 0.000 0.902 158 K HN 0.952 nan 8.250 nan 0.000 0.478 159 G N 3.950 112.767 108.800 0.029 0.000 2.218 159 G HA2 -0.161 3.799 3.960 0.000 0.000 0.216 159 G HA3 -0.161 3.799 3.960 0.000 0.000 0.216 159 G C 0.534 175.453 174.900 0.033 0.000 0.994 159 G CA -0.227 44.886 45.100 0.022 0.000 0.637 159 G HN 0.590 nan 8.290 nan 0.000 0.505 160 K N 1.199 121.629 120.400 0.050 0.000 2.387 160 K HA 0.476 4.796 4.320 0.000 0.000 0.198 160 K C 1.173 177.829 176.600 0.093 0.000 1.022 160 K CA 0.838 57.168 56.287 0.071 0.000 1.128 160 K CB 0.248 32.793 32.500 0.075 0.000 0.853 160 K HN 1.735 nan 8.250 nan 0.000 0.523 161 G N 1.555 110.396 108.800 0.069 0.000 2.675 161 G HA2 -0.157 3.803 3.960 0.000 0.000 0.686 161 G HA3 -0.157 3.803 3.960 0.000 0.000 0.686 161 G C -1.258 173.690 174.900 0.079 0.000 1.215 161 G CA -0.941 44.197 45.100 0.063 0.000 0.777 161 G HN 0.084 nan 8.290 nan 0.000 0.638 162 D N 0.387 120.782 120.400 -0.009 0.000 2.345 162 D HA 0.509 5.149 4.640 0.000 0.000 0.247 162 D C 0.615 176.995 176.300 0.133 0.000 1.108 162 D CA 0.559 54.569 54.000 0.016 0.000 0.894 162 D CB 1.349 42.020 40.800 -0.214 0.000 1.203 162 D HN 0.345 nan 8.370 nan 0.000 0.430 163 T N 1.054 115.719 114.554 0.186 0.000 2.837 163 T HA 0.211 4.561 4.350 0.000 0.000 0.285 163 T C 0.241 174.910 174.700 -0.052 0.000 0.984 163 T CA -0.595 61.624 62.100 0.198 0.000 1.049 163 T CB 1.136 70.156 68.868 0.253 0.000 0.947 163 T HN -0.011 nan 8.240 nan 0.000 0.472 164 V N 5.136 124.772 119.914 -0.463 0.000 2.557 164 V HA 0.134 4.254 4.120 0.000 0.000 0.301 164 V C 0.535 176.480 176.094 -0.249 0.000 1.026 164 V CA 0.769 62.576 62.300 -0.821 0.000 1.137 164 V CB 0.019 31.231 31.823 -1.017 0.000 0.917 164 V HN 0.838 nan 8.190 nan 0.000 0.484 165 E N 2.415 122.551 120.200 -0.108 0.000 2.413 165 E HA 0.559 4.909 4.350 0.000 0.000 0.277 165 E C 0.552 177.231 176.600 0.132 0.000 0.958 165 E CA -0.370 56.096 56.400 0.110 0.000 0.779 165 E CB 2.011 31.876 29.700 0.275 0.000 1.278 165 E HN 0.535 nan 8.360 nan 0.000 0.456 166 A N 1.290 124.155 122.820 0.075 0.000 2.070 166 A HA -0.081 4.239 4.320 0.000 0.000 0.220 166 A C 1.842 179.467 177.584 0.070 0.000 1.159 166 A CA 1.824 53.892 52.037 0.052 0.000 0.656 166 A CB -0.783 18.233 19.000 0.026 0.000 0.800 166 A HN 0.699 nan 8.150 nan 0.000 0.453 167 G N -1.644 107.199 108.800 0.072 0.000 2.501 167 G HA2 -0.134 3.826 3.960 0.000 0.000 0.220 167 G HA3 -0.134 3.826 3.960 0.000 0.000 0.220 167 G C 1.033 175.855 174.900 -0.129 0.000 1.114 167 G CA 0.832 45.902 45.100 -0.050 0.000 0.757 167 G HN 0.496 nan 8.290 nan 0.000 0.559 168 F N 0.606 120.564 119.950 0.014 0.000 2.765 168 F HA 0.326 4.853 4.527 0.000 0.000 0.302 168 F C 1.508 177.321 175.800 0.021 0.000 1.111 168 F CA -0.410 57.618 58.000 0.048 0.000 1.359 168 F CB 0.209 39.287 39.000 0.131 0.000 1.097 168 F HN -0.185 nan 8.300 nan 0.000 0.577 169 R N 1.264 121.846 120.500 0.137 0.000 2.758 169 R HA 0.033 4.373 4.340 0.000 0.000 0.263 169 R C 0.717 177.052 176.300 0.059 0.000 1.010 169 R CA 0.189 56.333 56.100 0.074 0.000 1.114 169 R CB 0.139 30.460 30.300 0.036 0.000 0.985 169 R HN 0.201 nan 8.270 nan 0.000 0.439 170 S N 1.988 117.718 115.700 0.050 0.000 2.652 170 S HA 0.428 4.898 4.470 0.000 0.000 0.270 170 S C -2.372 172.244 174.600 0.025 0.000 1.243 170 S CA -1.441 56.783 58.200 0.040 0.000 0.999 170 S CB 1.020 64.245 63.200 0.042 0.000 0.973 170 S HN 0.272 nan 8.310 nan 0.000 0.544 171 P HA 0.136 nan 4.420 nan 0.000 0.262 171 P C 0.833 178.142 177.300 0.015 0.000 1.182 171 P CA 0.103 63.212 63.100 0.014 0.000 0.761 171 P CB 0.131 31.838 31.700 0.013 0.000 0.795 172 T N 3.054 117.615 114.554 0.011 0.000 2.624 172 T HA -0.284 4.067 4.350 0.000 0.000 0.268 172 T C 1.746 176.455 174.700 0.014 0.000 1.041 172 T CA 2.213 64.321 62.100 0.012 0.000 1.159 172 T CB -0.603 68.270 68.868 0.009 0.000 0.863 172 T HN 0.493 nan 8.240 nan 0.000 0.434 173 A N -0.189 122.638 122.820 0.011 0.000 2.076 173 A HA 0.002 4.322 4.320 0.000 0.000 0.220 173 A C 2.229 179.822 177.584 0.015 0.000 1.160 173 A CA 1.418 53.462 52.037 0.011 0.000 0.653 173 A CB -0.260 18.744 19.000 0.007 0.000 0.801 173 A HN 0.444 nan 8.150 nan 0.000 0.455 174 V N -1.432 118.493 119.914 0.019 0.000 3.562 174 V HA 0.133 4.253 4.120 0.000 0.000 0.270 174 V C 1.042 177.155 176.094 0.032 0.000 1.418 174 V CA -0.201 62.113 62.300 0.024 0.000 1.033 174 V CB -0.322 31.514 31.823 0.022 0.000 0.820 174 V HN 0.558 nan 8.190 nan 0.000 0.441 175 R N 1.255 121.772 120.500 0.029 0.000 2.481 175 R HA 0.131 4.471 4.340 0.000 0.000 0.291 175 R C 1.350 177.671 176.300 0.035 0.000 0.934 175 R CA 1.438 57.556 56.100 0.030 0.000 1.116 175 R CB -0.231 30.084 30.300 0.025 0.000 0.895 175 R HN 0.553 nan 8.270 nan 0.000 0.410 176 G N 3.065 111.888 108.800 0.039 0.000 2.199 176 G HA2 -0.302 3.658 3.960 0.000 0.000 0.254 176 G HA3 -0.302 3.658 3.960 0.000 0.000 0.254 176 G C -0.076 174.864 174.900 0.067 0.000 0.982 176 G CA 0.280 45.408 45.100 0.046 0.000 0.632 176 G HN 0.583 nan 8.290 nan 0.000 0.529 177 K N 0.928 121.371 120.400 0.071 0.000 2.270 177 K HA 0.285 4.605 4.320 0.000 0.000 0.276 177 K C 0.709 177.392 176.600 0.138 0.000 1.023 177 K CA -0.666 55.684 56.287 0.105 0.000 0.955 177 K CB 0.493 33.042 32.500 0.082 0.000 0.975 177 K HN 0.401 nan 8.250 nan 0.000 0.471 178 H N 4.509 123.629 119.070 0.082 0.000 2.836 178 H HA 0.005 4.561 4.556 0.000 0.000 0.368 178 H C -1.633 173.737 175.328 0.071 0.000 1.164 178 H CA -1.160 54.939 56.048 0.085 0.000 1.425 178 H CB 1.094 30.929 29.762 0.122 0.000 1.414 178 H HN 0.429 nan 8.280 nan 0.000 0.614 179 P HA -0.155 nan 4.420 nan 0.000 0.223 179 P C 1.158 178.523 177.300 0.108 0.000 1.144 179 P CA 1.497 64.579 63.100 -0.031 0.000 0.783 179 P CB 0.074 31.694 31.700 -0.133 0.000 0.771 180 S N -1.811 114.115 115.700 0.377 0.000 2.527 180 S HA 0.228 4.698 4.470 0.000 0.000 0.222 180 S C 1.763 176.374 174.600 0.019 0.000 0.985 180 S CA 0.808 59.139 58.200 0.217 0.000 0.921 180 S CB -0.896 62.498 63.200 0.324 0.000 0.772 180 S HN 0.313 nan 8.310 nan 0.000 0.529 181 G N 0.130 108.974 108.800 0.072 0.000 2.238 181 G HA2 -0.203 3.757 3.960 0.000 0.000 0.217 181 G HA3 -0.203 3.757 3.960 0.000 0.000 0.217 181 G C 0.009 174.900 174.900 -0.016 0.000 0.996 181 G CA -0.306 44.773 45.100 -0.035 0.000 0.632 181 G HN 0.494 nan 8.290 nan 0.000 0.503 182 F N 2.022 121.998 119.950 0.044 0.000 2.506 182 F HA 0.424 4.951 4.527 0.000 0.000 0.351 182 F C 1.014 176.832 175.800 0.029 0.000 1.136 182 F CA -0.098 57.905 58.000 0.005 0.000 1.298 182 F CB 0.599 39.560 39.000 -0.065 0.000 1.145 182 F HN -0.059 nan 8.300 nan 0.000 0.593 183 E N 2.698 123.057 120.200 0.265 0.000 2.197 183 E HA 0.158 4.508 4.350 0.000 0.000 0.281 183 E C -0.553 176.108 176.600 0.102 0.000 0.995 183 E CA -0.403 56.086 56.400 0.147 0.000 0.808 183 E CB 1.279 31.040 29.700 0.102 0.000 1.093 183 E HN 0.577 nan 8.360 nan 0.000 0.394 184 E N 1.066 121.311 120.200 0.076 0.000 2.343 184 E HA 0.346 4.696 4.350 0.000 0.000 0.269 184 E C -0.626 175.973 176.600 -0.002 0.000 1.047 184 E CA -0.533 55.880 56.400 0.021 0.000 0.874 184 E CB 1.623 31.349 29.700 0.042 0.000 1.033 184 E HN 0.090 nan 8.360 nan 0.000 0.409 185 V N 2.807 122.698 119.914 -0.039 0.000 2.524 185 V HA 0.224 4.344 4.120 0.000 0.000 0.297 185 V C -0.257 175.792 176.094 -0.074 0.000 1.035 185 V CA -0.846 61.428 62.300 -0.043 0.000 0.867 185 V CB 1.579 33.375 31.823 -0.046 0.000 1.004 185 V HN 0.554 nan 8.190 nan 0.000 0.426 186 R N 3.115 123.567 120.500 -0.078 0.000 2.401 186 R HA 0.522 4.862 4.340 0.000 0.000 0.299 186 R C -0.888 175.267 176.300 -0.241 0.000 1.064 186 R CA 0.221 56.229 56.100 -0.153 0.000 1.000 186 R CB 1.071 31.300 30.300 -0.119 0.000 0.973 186 R HN 0.541 nan 8.270 nan 0.000 0.438 187 V N 5.652 125.379 119.914 -0.311 0.000 2.540 187 V HA 0.326 4.446 4.120 0.000 0.000 0.302 187 V C -0.229 175.643 176.094 -0.370 0.000 1.035 187 V CA -0.381 61.755 62.300 -0.273 0.000 0.873 187 V CB 1.784 33.526 31.823 -0.136 0.000 0.992 187 V HN 0.982 nan 8.190 nan 0.000 0.428 188 H N 5.561 124.626 119.070 -0.009 0.000 2.885 188 H HA 0.305 4.861 4.556 0.000 0.000 0.260 188 H C 0.441 175.764 175.328 -0.007 0.000 0.985 188 H CA 0.579 56.623 56.048 -0.006 0.000 1.210 188 H CB 0.723 30.483 29.762 -0.004 0.000 1.466 188 H HN 0.827 nan 8.280 nan 0.000 0.493 189 N N -1.237 117.515 118.700 0.088 0.000 3.364 189 N HA 0.048 4.788 4.740 0.000 0.000 0.294 189 N C 0.296 175.817 175.510 0.018 0.000 1.562 189 N CA -0.514 52.564 53.050 0.048 0.000 0.862 189 N CB 1.665 40.184 38.487 0.053 0.000 1.691 189 N HN -0.269 nan 8.380 nan 0.000 0.572 190 V N 0.566 120.486 119.914 0.011 0.000 2.427 190 V HA -0.171 3.949 4.120 0.000 0.000 0.248 190 V C 1.486 177.580 176.094 0.001 0.000 1.051 190 V CA 1.736 64.036 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 0.634 nan 8.190 nan 0.000 0.456 191 D N 0.072 120.477 120.400 0.009 0.000 2.263 191 D HA -0.147 4.493 4.640 0.000 0.000 0.208 191 D C 1.732 178.038 176.300 0.009 0.000 0.971 191 D CA 1.007 55.012 54.000 0.008 0.000 0.867 191 D CB -0.200 40.607 40.800 0.012 0.000 0.929 191 D HN 0.442 nan 8.370 nan 0.000 0.492 192 D N 0.266 120.675 120.400 0.014 0.000 2.264 192 D HA -0.052 4.588 4.640 0.000 0.000 0.208 192 D C 2.161 178.455 176.300 -0.010 0.000 0.966 192 D CA 0.170 54.176 54.000 0.011 0.000 0.864 192 D CB 0.045 40.854 40.800 0.015 0.000 0.933 192 D HN 0.301 nan 8.370 nan 0.000 0.499 193 L N 0.497 121.710 121.223 -0.017 0.000 2.376 193 L HA -0.008 4.332 4.340 0.000 0.000 0.219 193 L C 1.162 178.020 176.870 -0.020 0.000 1.133 193 L CA 0.315 55.138 54.840 -0.027 0.000 0.816 193 L CB -0.179 41.862 42.059 -0.030 0.000 0.933 193 L HN -0.090 nan 8.230 nan 0.000 0.449 194 E N 0.240 120.433 120.200 -0.011 0.000 2.299 194 E HA 0.226 4.576 4.350 0.000 0.000 0.272 194 E C 0.908 177.505 176.600 -0.006 0.000 1.043 194 E CA 0.657 57.052 56.400 -0.007 0.000 0.895 194 E CB 0.439 30.137 29.700 -0.003 0.000 1.011 194 E HN 0.277 nan 8.360 nan 0.000 0.432 195 G N 2.793 111.590 108.800 -0.006 0.000 2.176 195 G HA2 -0.237 3.723 3.960 0.000 0.000 0.232 195 G HA3 -0.237 3.723 3.960 0.000 0.000 0.232 195 G C 0.025 174.922 174.900 -0.004 0.000 0.986 195 G CA 0.005 45.104 45.100 -0.003 0.000 0.643 195 G HN 0.499 nan 8.290 nan 0.000 0.522 196 V N 1.802 121.709 119.914 -0.012 0.000 2.461 196 V HA 0.450 4.570 4.120 0.000 0.000 0.275 196 V C 0.160 176.247 176.094 -0.012 0.000 1.047 196 V CA -0.412 61.877 62.300 -0.017 0.000 0.955 196 V CB 1.751 33.551 31.823 -0.037 0.000 0.988 196 V HN 0.342 nan 8.190 nan 0.000 0.471 197 D N 4.191 124.593 120.400 0.002 0.000 2.365 197 D HA 0.205 4.845 4.640 0.000 0.000 0.237 197 D C 1.249 177.565 176.300 0.028 0.000 1.190 197 D CA 0.065 54.077 54.000 0.019 0.000 0.867 197 D CB 1.623 42.443 40.800 0.034 0.000 1.050 197 D HN 0.615 nan 8.370 nan 0.000 0.491 198 G N 3.403 112.211 108.800 0.014 0.000 2.535 198 G HA2 -0.217 3.743 3.960 0.000 0.000 0.218 198 G HA3 -0.217 3.743 3.960 0.000 0.000 0.218 198 G C 1.029 176.005 174.900 0.126 0.000 1.122 198 G CA 0.215 45.322 45.100 0.010 0.000 0.769 198 G HN 0.463 nan 8.290 nan 0.000 0.549 199 D N -0.523 119.960 120.400 0.138 0.000 2.240 199 D HA 0.018 4.658 4.640 0.000 0.000 0.206 199 D C 2.288 178.734 176.300 0.244 0.000 0.963 199 D CA 0.884 54.987 54.000 0.172 0.000 0.863 199 D CB 0.105 40.953 40.800 0.079 0.000 0.973 199 D HN 0.167 nan 8.370 nan 0.000 0.501 200 T N 0.196 114.875 114.554 0.209 0.000 3.023 200 T HA 0.094 4.444 4.350 0.000 0.000 0.249 200 T C 0.312 175.219 174.700 0.345 0.000 1.050 200 T CA 0.265 62.488 62.100 0.205 0.000 1.088 200 T CB 0.800 69.728 68.868 0.101 0.000 0.946 200 T HN 0.078 nan 8.240 nan 0.000 0.480 201 E N 0.312 120.655 120.200 0.238 0.000 2.288 201 E HA 0.727 5.077 4.350 0.000 0.000 0.268 201 E C -1.116 175.318 176.600 -0.277 0.000 0.885 201 E CA -0.908 55.546 56.400 0.089 0.000 0.767 201 E CB 2.282 31.993 29.700 0.018 0.000 1.220 201 E HN 0.195 nan 8.360 nan 0.000 0.427 202 A N 1.554 124.104 122.820 -0.449 0.000 2.356 202 A HA 0.664 4.984 4.320 0.000 0.000 0.323 202 A C -1.023 176.369 177.584 -0.319 0.000 1.119 202 A CA -0.681 50.956 52.037 -0.668 0.000 0.790 202 A CB 1.688 20.098 19.000 -0.983 0.000 1.273 202 A HN 0.372 nan 8.150 nan 0.000 0.452 203 V N 1.188 120.941 119.914 -0.269 0.000 2.667 203 V HA 0.658 4.778 4.120 0.000 0.000 0.308 203 V C -0.058 175.949 176.094 -0.145 0.000 1.048 203 V CA -0.711 61.487 62.300 -0.171 0.000 0.928 203 V CB 1.670 33.408 31.823 -0.141 0.000 1.004 203 V HN 0.924 nan 8.190 nan 0.000 0.444 204 R N 5.388 125.819 120.500 -0.114 0.000 2.409 204 R HA 0.544 4.884 4.340 0.000 0.000 0.313 204 R C -0.985 175.253 176.300 -0.102 0.000 0.953 204 R CA -0.594 55.453 56.100 -0.088 0.000 0.849 204 R CB 1.084 31.351 30.300 -0.055 0.000 1.171 204 R HN 0.721 nan 8.270 nan 0.000 0.458 205 I N 4.476 124.997 120.570 -0.083 0.000 2.436 205 I HA 0.144 4.314 4.170 0.000 0.000 0.289 205 I C 0.957 177.029 176.117 -0.074 0.000 1.083 205 I CA -0.183 61.065 61.300 -0.087 0.000 1.372 205 I CB 1.207 39.178 38.000 -0.050 0.000 1.408 205 I HN 0.739 nan 8.210 nan 0.000 0.516 206 A N 4.910 127.656 122.820 -0.123 0.000 2.613 206 A HA -0.029 4.291 4.320 0.000 0.000 0.230 206 A C 1.533 179.125 177.584 0.014 0.000 1.051 206 A CA 0.631 52.641 52.037 -0.044 0.000 0.754 206 A CB 0.144 19.168 19.000 0.039 0.000 0.979 206 A HN 0.932 nan 8.150 nan 0.000 0.510 207 S N 1.260 116.979 115.700 0.031 0.000 2.406 207 S HA -0.132 4.338 4.470 0.000 0.000 0.228 207 S C 1.541 176.163 174.600 0.038 0.000 1.020 207 S CA 1.327 59.545 58.200 0.031 0.000 0.965 207 S CB -0.264 62.953 63.200 0.029 0.000 0.798 207 S HN 0.735 nan 8.310 nan 0.000 0.488 208 K N 0.976 121.409 120.400 0.054 0.000 2.147 208 K HA 0.069 4.389 4.320 0.000 0.000 0.205 208 K C 0.231 176.860 176.600 0.048 0.000 1.049 208 K CA 0.574 56.892 56.287 0.051 0.000 0.936 208 K CB -0.501 32.035 32.500 0.059 0.000 0.722 208 K HN 0.283 nan 8.250 nan 0.000 0.446 209 V N 1.889 121.839 119.914 0.059 0.000 2.694 209 V HA -0.021 4.099 4.120 0.000 0.000 0.306 209 V C 1.054 177.166 176.094 0.030 0.000 1.054 209 V CA 0.016 62.345 62.300 0.047 0.000 1.161 209 V CB 0.666 32.516 31.823 0.045 0.000 0.916 209 V HN 0.294 nan 8.190 nan 0.000 0.490 210 G N 2.648 111.462 108.800 0.024 0.000 2.562 210 G HA2 0.466 4.426 3.960 0.000 0.000 0.275 210 G HA3 0.466 4.426 3.960 0.000 0.000 0.275 210 G C 1.030 175.939 174.900 0.015 0.000 1.196 210 G CA -0.075 45.036 45.100 0.018 0.000 0.908 210 G HN 1.039 nan 8.290 nan 0.000 0.524 211 A N 0.375 123.204 122.820 0.014 0.000 1.927 211 A HA -0.170 4.151 4.320 0.000 0.000 0.220 211 A C 2.337 179.926 177.584 0.008 0.000 1.185 211 A CA 2.099 54.144 52.037 0.012 0.000 0.639 211 A CB -0.518 18.490 19.000 0.013 0.000 0.820 211 A HN 0.694 nan 8.150 nan 0.000 0.451 212 R N -0.350 120.155 120.500 0.008 0.000 2.083 212 R HA -0.172 4.168 4.340 0.000 0.000 0.237 212 R C 2.267 178.570 176.300 0.004 0.000 1.137 212 R CA 2.057 58.160 56.100 0.006 0.000 0.951 212 R CB -0.262 30.041 30.300 0.006 0.000 0.851 212 R HN 0.544 nan 8.270 nan 0.000 0.434 213 K N -0.045 120.359 120.400 0.007 0.000 2.228 213 K HA -0.059 4.261 4.320 0.000 0.000 0.202 213 K C 2.160 178.762 176.600 0.003 0.000 1.051 213 K CA 0.699 56.990 56.287 0.007 0.000 0.960 213 K CB 0.137 32.645 32.500 0.014 0.000 0.743 213 K HN 0.134 nan 8.250 nan 0.000 0.458 214 R N 0.610 121.112 120.500 0.003 0.000 2.073 214 R HA -0.157 4.183 4.340 0.000 0.000 0.234 214 R C 2.233 178.527 176.300 -0.009 0.000 1.134 214 R CA 1.812 57.911 56.100 -0.003 0.000 0.952 214 R CB -0.195 30.107 30.300 0.002 0.000 0.850 214 R HN 0.337 nan 8.270 nan 0.000 0.433 215 E N 0.784 120.980 120.200 -0.007 0.000 2.097 215 E HA -0.255 4.095 4.350 0.000 0.000 0.196 215 E C 1.990 178.582 176.600 -0.014 0.000 1.000 215 E CA 1.436 57.829 56.400 -0.011 0.000 0.804 215 E CB 0.106 29.802 29.700 -0.007 0.000 0.740 215 E HN 0.257 nan 8.360 nan 0.000 0.454 216 R N -0.021 120.473 120.500 -0.010 0.000 2.075 216 R HA -0.052 4.289 4.340 0.000 0.000 0.232 216 R C 2.567 178.858 176.300 -0.016 0.000 1.126 216 R CA 1.446 57.539 56.100 -0.011 0.000 0.963 216 R CB -0.245 30.051 30.300 -0.006 0.000 0.858 216 R HN 0.290 nan 8.270 nan 0.000 0.435 217 I N 0.837 121.397 120.570 -0.016 0.000 2.226 217 I HA -0.257 3.913 4.170 0.000 0.000 0.245 217 I C 2.044 178.141 176.117 -0.034 0.000 1.100 217 I CA 1.430 62.716 61.300 -0.024 0.000 1.374 217 I CB -0.272 37.714 38.000 -0.023 0.000 1.057 217 I HN 0.249 nan 8.210 nan 0.000 0.413 218 E N 0.663 120.842 120.200 -0.035 0.000 2.106 218 E HA -0.250 4.101 4.350 0.000 0.000 0.192 218 E C 2.040 178.613 176.600 -0.045 0.000 0.984 218 E CA 1.436 57.809 56.400 -0.045 0.000 0.806 218 E CB -0.012 29.661 29.700 -0.044 0.000 0.750 218 E HN 0.642 nan 8.360 nan 0.000 0.458 219 E N 0.722 120.901 120.200 -0.035 0.000 2.158 219 E HA -0.148 4.202 4.350 0.000 0.000 0.191 219 E C 1.747 178.329 176.600 -0.031 0.000 0.982 219 E CA 0.769 57.149 56.400 -0.032 0.000 0.823 219 E CB -0.048 29.637 29.700 -0.025 0.000 0.766 219 E HN 0.141 nan 8.360 nan 0.000 0.468 220 E N 0.342 120.525 120.200 -0.029 0.000 2.371 220 E HA 0.020 4.370 4.350 0.000 0.000 0.194 220 E C 1.863 178.443 176.600 -0.034 0.000 1.012 220 E CA 0.600 56.984 56.400 -0.027 0.000 0.860 220 E CB 0.101 29.788 29.700 -0.021 0.000 0.811 220 E HN 0.408 nan 8.360 nan 0.000 0.502 221 A N 1.250 124.044 122.820 -0.043 0.000 1.855 221 A HA -0.231 4.089 4.320 0.000 0.000 0.215 221 A C 2.023 179.573 177.584 -0.056 0.000 1.191 221 A CA 1.628 53.632 52.037 -0.055 0.000 0.613 221 A CB -0.532 18.426 19.000 -0.069 0.000 0.829 221 A HN 0.338 nan 8.150 nan 0.000 0.442 222 E N -0.102 120.065 120.200 -0.055 0.000 2.085 222 E HA -0.257 4.093 4.350 0.000 0.000 0.194 222 E C 1.097 177.675 176.600 -0.037 0.000 0.994 222 E CA 1.567 57.937 56.400 -0.050 0.000 0.801 222 E CB -0.229 29.442 29.700 -0.049 0.000 0.743 222 E HN 0.534 nan 8.360 nan 0.000 0.453 223 D N -0.372 120.009 120.400 -0.032 0.000 2.310 223 D HA -0.066 4.574 4.640 0.000 0.000 0.212 223 D C 1.156 177.443 176.300 -0.022 0.000 0.965 223 D CA 1.019 55.005 54.000 -0.024 0.000 0.879 223 D CB 0.223 41.011 40.800 -0.021 0.000 0.921 223 D HN 0.313 nan 8.370 nan 0.000 0.510 224 A N -0.272 122.531 122.820 -0.028 0.000 2.345 224 A HA 0.438 4.758 4.320 0.000 0.000 0.225 224 A C 1.544 179.113 177.584 -0.025 0.000 1.243 224 A CA 0.674 52.696 52.037 -0.025 0.000 0.875 224 A CB 0.095 19.078 19.000 -0.028 0.000 0.929 224 A HN 0.154 nan 8.150 nan 0.000 0.502 225 G N -0.233 108.550 108.800 -0.028 0.000 2.198 225 G HA2 -0.220 3.740 3.960 0.000 0.000 0.257 225 G HA3 -0.220 3.740 3.960 0.000 0.000 0.257 225 G C -0.070 174.805 174.900 -0.042 0.000 1.042 225 G CA 0.477 45.562 45.100 -0.024 0.000 0.791 225 G HN 0.513 nan 8.290 nan 0.000 0.502 226 I N -0.218 120.309 120.570 -0.072 0.000 2.404 226 I HA 0.435 4.605 4.170 0.000 0.000 0.293 226 I C 0.768 176.786 176.117 -0.164 0.000 0.992 226 I CA -1.063 60.159 61.300 -0.129 0.000 1.149 226 I CB 1.657 39.584 38.000 -0.121 0.000 1.315 226 I HN 0.174 nan 8.210 nan 0.000 0.446 227 R N 5.067 125.407 120.500 -0.267 0.000 2.410 227 R HA 0.528 4.868 4.340 0.000 0.000 0.288 227 R C -1.365 174.779 176.300 -0.259 0.000 1.051 227 R CA -0.402 55.543 56.100 -0.259 0.000 1.021 227 R CB 1.287 31.385 30.300 -0.336 0.000 1.032 227 R HN 0.464 nan 8.270 nan 0.000 0.481 228 V N 7.263 127.070 119.914 -0.178 0.000 2.328 228 V HA 0.105 4.225 4.120 0.000 0.000 0.278 228 V C 1.364 177.380 176.094 -0.129 0.000 1.021 228 V CA -0.396 61.814 62.300 -0.149 0.000 0.838 228 V CB 1.389 33.148 31.823 -0.107 0.000 0.999 228 V HN 0.891 nan 8.190 nan 0.000 0.447 229 L N 3.570 124.705 121.223 -0.147 0.000 2.079 229 L HA -0.091 4.249 4.340 0.000 0.000 0.210 229 L C 1.225 178.088 176.870 -0.012 0.000 1.081 229 L CA 1.226 56.002 54.840 -0.107 0.000 0.752 229 L CB -0.169 41.811 42.059 -0.131 0.000 0.896 229 L HN 0.879 nan 8.230 nan 0.000 0.433 230 N N -0.111 118.585 118.700 -0.007 0.000 2.976 230 N HA 0.258 4.998 4.740 0.000 0.000 0.255 230 N C -2.761 172.772 175.510 0.037 0.000 1.312 230 N CA -1.518 51.556 53.050 0.041 0.000 0.897 230 N CB 0.268 38.776 38.487 0.034 0.000 1.184 230 N HN 0.050 nan 8.380 nan 0.000 0.497 231 P HA 0.198 nan 4.420 nan 0.000 0.276 231 P C -0.277 177.051 177.300 0.048 0.000 1.244 231 P CA -0.015 63.073 63.100 -0.020 0.000 0.801 231 P CB 1.043 32.663 31.700 -0.133 0.000 1.006 232 T N 1.875 116.425 114.554 -0.007 0.000 2.897 232 T HA 0.245 4.595 4.350 0.000 0.000 0.294 232 T C -0.509 174.187 174.700 -0.006 0.000 1.004 232 T CA 0.432 62.570 62.100 0.063 0.000 1.106 232 T CB -0.117 68.763 68.868 0.021 0.000 0.949 232 T HN 0.191 nan 8.240 nan 0.000 0.520 233 Y N 1.902 122.200 120.300 -0.002 0.000 2.417 233 Y HA 0.462 5.012 4.550 0.000 0.000 0.336 233 Y C 0.135 176.035 175.900 -0.001 0.000 0.961 233 Y CA -0.778 57.321 58.100 -0.001 0.000 1.215 233 Y CB 0.706 39.167 38.460 0.002 0.000 1.120 233 Y HN 0.304 nan 8.280 nan 0.000 0.499 234 V N 3.176 123.124 119.914 0.057 0.000 2.713 234 V HA 0.350 4.470 4.120 0.000 0.000 0.307 234 V C -0.473 175.648 176.094 0.046 0.000 1.052 234 V CA -1.250 61.074 62.300 0.041 0.000 0.967 234 V CB 1.747 33.572 31.823 0.003 0.000 1.019 234 V HN 0.554 nan 8.190 nan 0.000 0.459 235 E N 2.182 122.406 120.200 0.039 0.000 2.105 235 E HA 0.516 4.866 4.350 0.000 0.000 0.285 235 E C -0.543 176.069 176.600 0.020 0.000 1.055 235 E CA -0.130 56.291 56.400 0.035 0.000 0.843 235 E CB 1.090 30.808 29.700 0.030 0.000 1.067 235 E HN 0.373 nan 8.360 nan 0.000 0.398 236 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 62.305 62.300 0.009 0.000 1.235 236 V CB 0.000 31.823 31.823 0.001 0.000 1.184 236 V HN 0.000 nan 8.190 nan 0.000 0.556