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 1xu1_1_A DATA FIRST_RESID 105 DATA SEQUENCE KHSVLHLVPV NITSKADSDV TEVMWQPVLR RGRGLEAQGD IVRVWDTGIY DATA SEQUENCE LLYSQVLFHD VTFTMGQVVS REGQGRRETL FRcIRSMPSD PDRAYNScYS DATA SEQUENCE AGVFHLHQGD IITVKIPRAN AKLSLSPHGT FLGFVKL 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 105 K HA 0.000 nan 4.320 nan 0.000 0.191 105 K C 0.000 176.545 176.600 -0.092 0.000 0.988 105 K CA 0.000 56.190 56.287 -0.161 0.000 0.838 105 K CB 0.000 32.457 32.500 -0.072 0.000 1.064 106 H N 1.222 120.301 119.070 0.015 0.000 2.929 106 H HA 0.113 4.668 4.556 -0.002 0.000 0.317 106 H C -0.169 175.184 175.328 0.041 0.000 1.031 106 H CA 0.210 56.270 56.048 0.019 0.000 1.466 106 H CB 0.916 30.693 29.762 0.025 0.000 1.482 106 H HN 0.412 nan 8.280 nan 0.000 0.561 107 S N 2.468 118.275 115.700 0.179 0.000 2.549 107 S HA 0.281 4.704 4.470 -0.078 0.000 0.283 107 S C 0.485 175.195 174.600 0.183 0.000 1.320 107 S CA -0.622 57.669 58.200 0.150 0.000 1.058 107 S CB 0.420 63.704 63.200 0.139 0.000 0.882 107 S HN 0.531 nan 8.310 nan 0.000 0.498 108 V N 2.154 122.171 119.914 0.172 0.000 2.962 108 V HA 0.909 4.982 4.120 -0.078 0.000 0.313 108 V C -1.316 174.889 176.094 0.186 0.000 1.099 108 V CA -1.020 61.401 62.300 0.202 0.000 0.971 108 V CB 1.866 33.801 31.823 0.187 0.000 1.028 108 V HN 0.626 nan 8.190 nan 0.000 0.430 109 L N 3.296 124.658 121.223 0.231 0.000 2.528 109 L HA 0.691 4.984 4.340 -0.078 0.000 0.267 109 L C -1.288 175.733 176.870 0.252 0.000 0.961 109 L CA -0.139 54.818 54.840 0.195 0.000 0.866 109 L CB 1.736 43.854 42.059 0.098 0.000 1.248 109 L HN 1.103 nan 8.230 nan 0.000 0.404 110 H N 4.550 123.688 119.070 0.113 0.000 2.505 110 H HA 0.791 5.300 4.556 -0.080 0.000 0.338 110 H C -1.583 173.790 175.328 0.076 0.000 1.057 110 H CA -0.357 55.746 56.048 0.092 0.000 1.202 110 H CB 1.245 31.081 29.762 0.123 0.000 1.466 110 H HN 0.621 nan 8.280 nan 0.000 0.499 111 L N 5.745 126.777 121.223 -0.319 0.000 2.362 111 L HA 0.623 4.916 4.340 -0.078 0.000 0.271 111 L C -0.592 176.260 176.870 -0.031 0.000 1.002 111 L CA -1.312 53.454 54.840 -0.123 0.000 0.818 111 L CB 1.950 43.886 42.059 -0.205 0.000 1.298 111 L HN 0.510 nan 8.230 nan 0.000 0.420 112 V N 0.034 120.103 119.914 0.259 0.000 3.074 112 V HA 0.721 4.794 4.120 -0.078 0.000 0.314 112 V C -2.784 173.531 176.094 0.368 0.000 1.117 112 V CA -2.710 59.809 62.300 0.364 0.000 1.014 112 V CB 1.922 33.874 31.823 0.215 0.000 1.057 112 V HN 0.476 nan 8.190 nan 0.000 0.438 113 P HA 0.291 nan 4.420 nan 0.000 0.271 113 P C 0.131 177.390 177.300 -0.069 0.000 1.216 113 P CA 0.122 63.132 63.100 -0.150 0.000 0.776 113 P CB 1.527 33.083 31.700 -0.240 0.000 0.881 114 V N 1.824 121.670 119.914 -0.112 0.000 3.572 114 V HA 0.285 4.357 4.120 -0.078 0.000 0.260 114 V C 0.147 176.184 176.094 -0.095 0.000 1.324 114 V CA 0.883 63.144 62.300 -0.066 0.000 1.068 114 V CB -0.070 31.739 31.823 -0.023 0.000 0.837 114 V HN 0.559 nan 8.190 nan 0.000 0.450 115 N N -0.950 117.655 118.700 -0.158 0.000 3.339 115 N HA 0.408 5.101 4.740 -0.078 0.000 0.275 115 N C -1.888 173.500 175.510 -0.202 0.000 1.514 115 N CA -0.205 52.759 53.050 -0.143 0.000 0.879 115 N CB 2.093 40.519 38.487 -0.103 0.000 1.557 115 N HN 0.133 nan 8.380 nan 0.000 0.524 116 I N -0.022 120.456 120.570 -0.154 0.000 2.769 116 I HA 0.498 4.621 4.170 -0.078 0.000 0.298 116 I C -1.039 175.010 176.117 -0.113 0.000 1.128 116 I CA -0.280 60.925 61.300 -0.158 0.000 1.031 116 I CB 2.274 40.195 38.000 -0.130 0.000 1.235 116 I HN 0.460 nan 8.210 nan 0.000 0.423 117 T N 3.791 118.281 114.554 -0.106 0.000 2.916 117 T HA 0.529 4.832 4.350 -0.078 0.000 0.298 117 T C -1.569 173.097 174.700 -0.057 0.000 1.031 117 T CA -0.374 61.682 62.100 -0.073 0.000 0.993 117 T CB 1.254 70.080 68.868 -0.070 0.000 1.045 117 T HN 0.540 nan 8.240 nan 0.000 0.454 118 S N 3.854 119.529 115.700 -0.042 0.000 2.673 118 S HA 0.415 4.838 4.470 -0.078 0.000 0.256 118 S C -0.708 173.876 174.600 -0.026 0.000 1.141 118 S CA -0.756 57.425 58.200 -0.032 0.000 1.109 118 S CB 0.288 63.472 63.200 -0.027 0.000 1.101 118 S HN 0.753 nan 8.310 nan 0.000 0.471 119 K N 2.439 122.824 120.400 -0.024 0.000 2.414 119 K HA 0.414 4.687 4.320 -0.078 0.000 0.272 119 K C 0.634 177.224 176.600 -0.017 0.000 0.993 119 K CA 0.014 56.289 56.287 -0.021 0.000 0.964 119 K CB 0.446 32.934 32.500 -0.019 0.000 0.925 119 K HN 0.689 nan 8.250 nan 0.000 0.487 120 A N 2.131 124.942 122.820 -0.016 0.000 2.531 120 A HA 0.005 4.277 4.320 -0.078 0.000 0.236 120 A C 0.666 178.242 177.584 -0.012 0.000 1.062 120 A CA 0.715 52.744 52.037 -0.014 0.000 0.760 120 A CB -0.242 18.751 19.000 -0.013 0.000 0.995 120 A HN 1.012 nan 8.150 nan 0.000 0.501 121 D N -0.415 119.978 120.400 -0.011 0.000 3.046 121 D HA -0.186 4.407 4.640 -0.078 0.000 0.210 121 D C 0.407 176.700 176.300 -0.011 0.000 1.124 121 D CA 1.818 55.812 54.000 -0.011 0.000 0.986 121 D CB -1.498 39.296 40.800 -0.010 0.000 1.118 121 D HN 1.114 nan 8.370 nan 0.000 0.416 122 S N -1.136 114.557 115.700 -0.012 0.000 2.713 122 S HA 0.570 4.993 4.470 -0.078 0.000 0.283 122 S C 0.098 174.692 174.600 -0.010 0.000 1.161 122 S CA -0.481 57.712 58.200 -0.012 0.000 0.999 122 S CB 1.806 64.998 63.200 -0.015 0.000 1.039 122 S HN 0.079 nan 8.310 nan 0.000 0.548 123 D N 0.779 121.174 120.400 -0.010 0.000 2.891 123 D HA 0.408 5.001 4.640 -0.078 0.000 0.312 123 D C -0.990 175.305 176.300 -0.009 0.000 1.354 123 D CA 0.070 54.066 54.000 -0.007 0.000 0.838 123 D CB 0.906 41.704 40.800 -0.003 0.000 1.117 123 D HN 0.291 nan 8.370 nan 0.000 0.473 124 V N 0.120 120.028 119.914 -0.011 0.000 2.888 124 V HA 0.428 4.501 4.120 -0.078 0.000 0.309 124 V C -0.041 176.045 176.094 -0.014 0.000 1.114 124 V CA -0.497 61.795 62.300 -0.012 0.000 0.940 124 V CB 2.642 34.455 31.823 -0.016 0.000 1.021 124 V HN -0.030 nan 8.190 nan 0.000 0.426 125 T N 3.636 118.185 114.554 -0.009 0.000 2.841 125 T HA 0.658 4.961 4.350 -0.078 0.000 0.283 125 T C -0.817 173.867 174.700 -0.027 0.000 1.000 125 T CA -0.579 61.510 62.100 -0.018 0.000 0.977 125 T CB 1.785 70.652 68.868 -0.002 0.000 0.979 125 T HN 0.741 nan 8.240 nan 0.000 0.446 126 E N 0.989 121.153 120.200 -0.060 0.000 2.369 126 E HA 0.639 4.941 4.350 -0.078 0.000 0.270 126 E C -1.216 175.272 176.600 -0.185 0.000 0.909 126 E CA -0.927 55.422 56.400 -0.084 0.000 0.775 126 E CB 2.475 32.141 29.700 -0.057 0.000 1.270 126 E HN 0.234 nan 8.360 nan 0.000 0.445 127 V N 2.669 122.393 119.914 -0.318 0.000 2.483 127 V HA 0.317 4.390 4.120 -0.078 0.000 0.295 127 V C -0.134 175.491 176.094 -0.781 0.000 1.035 127 V CA -0.733 61.179 62.300 -0.647 0.000 0.896 127 V CB 1.500 32.671 31.823 -1.088 0.000 0.986 127 V HN 0.624 nan 8.190 nan 0.000 0.447 128 M N 3.853 123.099 119.600 -0.589 0.000 2.146 128 M HA 0.342 4.775 4.480 -0.078 0.000 0.357 128 M C -0.892 175.136 176.300 -0.454 0.000 1.261 128 M CA 0.040 55.103 55.300 -0.396 0.000 1.106 128 M CB 0.727 33.210 32.600 -0.196 0.000 1.612 128 M HN 0.621 nan 8.290 nan 0.000 0.470 129 W N 2.680 123.967 121.300 -0.022 0.000 2.570 129 W HA 0.517 5.133 4.660 -0.074 0.000 0.337 129 W C -0.135 176.380 176.519 -0.007 0.000 1.067 129 W CA -0.608 56.727 57.345 -0.017 0.000 1.229 129 W CB 1.081 30.530 29.460 -0.018 0.000 1.355 129 W HN 0.491 nan 8.180 nan 0.000 0.555 130 Q N 2.316 122.281 119.800 0.274 0.000 2.347 130 Q HA 0.530 4.823 4.340 -0.078 0.000 0.271 130 Q C -2.751 173.344 176.000 0.159 0.000 1.064 130 Q CA -2.489 53.414 55.803 0.166 0.000 0.800 130 Q CB 2.519 31.322 28.738 0.109 0.000 1.304 130 Q HN 0.085 nan 8.270 nan 0.000 0.438 131 P HA -0.034 nan 4.420 nan 0.000 0.271 131 P C 0.377 177.746 177.300 0.115 0.000 1.216 131 P CA -0.277 62.887 63.100 0.106 0.000 0.771 131 P CB 1.385 33.136 31.700 0.084 0.000 0.864 132 V N 0.628 120.627 119.914 0.142 0.000 3.604 132 V HA 0.364 4.436 4.120 -0.078 0.000 0.277 132 V C 0.195 176.372 176.094 0.139 0.000 1.399 132 V CA 0.179 62.566 62.300 0.145 0.000 1.034 132 V CB 0.163 32.093 31.823 0.179 0.000 0.824 132 V HN 0.313 nan 8.190 nan 0.000 0.439 133 L N 1.352 122.670 121.223 0.158 0.000 2.505 133 L HA 0.756 5.049 4.340 -0.078 0.000 0.266 133 L C -0.914 176.033 176.870 0.127 0.000 0.954 133 L CA -0.678 54.239 54.840 0.129 0.000 0.852 133 L CB 1.997 44.132 42.059 0.126 0.000 1.282 133 L HN 0.337 nan 8.230 nan 0.000 0.403 134 R N 4.236 124.794 120.500 0.097 0.000 2.548 134 R HA 0.646 4.939 4.340 -0.078 0.000 0.280 134 R C -1.597 174.750 176.300 0.078 0.000 1.061 134 R CA -0.737 55.417 56.100 0.090 0.000 0.915 134 R CB 1.742 32.087 30.300 0.075 0.000 1.210 134 R HN 0.830 nan 8.270 nan 0.000 0.442 135 R N 2.788 123.339 120.500 0.085 0.000 2.574 135 R HA 0.537 4.830 4.340 -0.078 0.000 0.288 135 R C -0.712 175.635 176.300 0.079 0.000 1.004 135 R CA 0.433 56.577 56.100 0.073 0.000 0.895 135 R CB 1.864 32.207 30.300 0.072 0.000 1.191 135 R HN 0.893 nan 8.270 nan 0.000 0.444 136 G N 2.400 111.239 108.800 0.064 0.000 2.782 136 G HA2 -0.234 3.679 3.960 -0.078 0.000 0.228 136 G HA3 -0.234 3.679 3.960 -0.078 0.000 0.228 136 G C -0.223 174.722 174.900 0.074 0.000 1.372 136 G CA -0.252 44.889 45.100 0.067 0.000 0.862 136 G HN 0.666 nan 8.290 nan 0.000 0.547 137 R N -0.045 120.504 120.500 0.082 0.000 2.549 137 R HA 0.279 4.572 4.340 -0.078 0.000 0.361 137 R C 1.984 178.371 176.300 0.146 0.000 0.969 137 R CA 0.510 56.663 56.100 0.089 0.000 1.158 137 R CB 0.992 31.323 30.300 0.053 0.000 1.456 137 R HN 0.802 nan 8.270 nan 0.000 0.540 138 G N 0.782 109.677 108.800 0.158 0.000 2.985 138 G HA2 0.184 4.097 3.960 -0.078 0.000 0.209 138 G HA3 0.184 4.097 3.960 -0.078 0.000 0.209 138 G C 0.328 175.305 174.900 0.128 0.000 1.165 138 G CA 0.304 45.528 45.100 0.206 0.000 0.776 138 G HN -0.035 nan 8.290 nan 0.000 0.541 139 L N -0.799 120.447 121.223 0.038 0.000 2.434 139 L HA 0.626 4.919 4.340 -0.078 0.000 0.260 139 L C -1.019 175.786 176.870 -0.109 0.000 0.983 139 L CA -0.849 53.858 54.840 -0.223 0.000 0.820 139 L CB 2.982 44.752 42.059 -0.482 0.000 1.361 139 L HN -0.034 nan 8.230 nan 0.000 0.410 140 E N 1.363 121.437 120.200 -0.209 0.000 2.287 140 E HA 0.586 4.889 4.350 -0.078 0.000 0.274 140 E C -1.206 175.327 176.600 -0.113 0.000 0.896 140 E CA -0.662 55.718 56.400 -0.033 0.000 0.788 140 E CB 2.066 31.923 29.700 0.262 0.000 1.244 140 E HN 0.705 nan 8.360 nan 0.000 0.408 141 A N 4.120 126.904 122.820 -0.060 0.000 2.488 141 A HA 0.172 4.445 4.320 -0.078 0.000 0.249 141 A C -0.067 177.534 177.584 0.028 0.000 1.083 141 A CA 0.217 52.244 52.037 -0.016 0.000 0.768 141 A CB 0.448 19.482 19.000 0.056 0.000 1.017 141 A HN 0.659 nan 8.150 nan 0.000 0.496 142 Q N 2.061 121.877 119.800 0.026 0.000 3.122 142 Q HA 0.404 4.696 4.340 -0.078 0.000 0.282 142 Q C 0.882 176.910 176.000 0.047 0.000 0.947 142 Q CA 0.327 56.151 55.803 0.036 0.000 0.812 142 Q CB 1.059 29.804 28.738 0.010 0.000 1.333 142 Q HN 1.519 nan 8.270 nan 0.000 0.430 143 G N 2.916 111.755 108.800 0.065 0.000 2.595 143 G HA2 -0.411 3.501 3.960 -0.078 0.000 0.297 143 G HA3 -0.411 3.501 3.960 -0.078 0.000 0.297 143 G C 0.432 175.379 174.900 0.078 0.000 1.181 143 G CA 0.689 45.817 45.100 0.047 0.000 0.963 143 G HN 0.657 nan 8.290 nan 0.000 0.541 144 D N 1.059 121.486 120.400 0.045 0.000 2.339 144 D HA 0.344 4.936 4.640 -0.078 0.000 0.217 144 D C 1.129 177.526 176.300 0.161 0.000 1.050 144 D CA 1.023 55.059 54.000 0.059 0.000 0.856 144 D CB -0.168 40.620 40.800 -0.020 0.000 0.922 144 D HN 1.115 nan 8.370 nan 0.000 0.518 145 I N -2.988 117.650 120.570 0.114 0.000 3.067 145 I HA 0.650 4.773 4.170 -0.078 0.000 0.312 145 I C -0.938 175.180 176.117 0.002 0.000 1.073 145 I CA -1.562 59.769 61.300 0.051 0.000 1.016 145 I CB 2.364 40.350 38.000 -0.024 0.000 1.227 145 I HN -0.284 nan 8.210 nan 0.000 0.456 146 V N 2.616 122.470 119.914 -0.099 0.000 2.448 146 V HA 0.576 4.649 4.120 -0.078 0.000 0.295 146 V C -0.084 175.795 176.094 -0.358 0.000 1.025 146 V CA -0.585 61.573 62.300 -0.238 0.000 0.859 146 V CB 1.365 32.989 31.823 -0.331 0.000 0.988 146 V HN 0.749 nan 8.190 nan 0.000 0.431 147 R N 2.946 123.169 120.500 -0.462 0.000 2.297 147 R HA 0.628 4.921 4.340 -0.078 0.000 0.308 147 R C -1.013 174.740 176.300 -0.910 0.000 1.029 147 R CA -0.261 55.410 56.100 -0.715 0.000 0.929 147 R CB 1.477 31.219 30.300 -0.930 0.000 1.046 147 R HN 0.566 nan 8.270 nan 0.000 0.461 148 V N 5.655 125.091 119.914 -0.797 0.000 2.383 148 V HA 0.176 4.249 4.120 -0.078 0.000 0.275 148 V C -0.074 175.696 176.094 -0.540 0.000 1.036 148 V CA -0.247 61.682 62.300 -0.618 0.000 0.889 148 V CB 1.240 32.808 31.823 -0.425 0.000 0.985 148 V HN 0.934 nan 8.190 nan 0.000 0.459 149 W N 0.816 122.060 121.300 -0.094 0.000 2.907 149 W HA 0.266 4.875 4.660 -0.085 0.000 0.271 149 W C 0.059 176.566 176.519 -0.020 0.000 1.253 149 W CA -0.436 56.882 57.345 -0.045 0.000 1.501 149 W CB 0.766 30.202 29.460 -0.039 0.000 1.047 149 W HN 0.422 nan 8.180 nan 0.000 0.610 150 D N 0.198 120.718 120.400 0.199 0.000 2.425 150 D HA 0.180 4.773 4.640 -0.078 0.000 0.240 150 D C -0.224 176.147 176.300 0.118 0.000 1.080 150 D CA -0.126 53.966 54.000 0.153 0.000 0.836 150 D CB 1.532 42.436 40.800 0.173 0.000 1.125 150 D HN -0.352 nan 8.370 nan 0.000 0.525 151 T N 1.153 115.700 114.554 -0.012 0.000 2.934 151 T HA 0.527 4.830 4.350 -0.078 0.000 0.306 151 T C 0.635 175.307 174.700 -0.045 0.000 1.042 151 T CA 0.113 62.123 62.100 -0.150 0.000 1.145 151 T CB 0.755 69.391 68.868 -0.387 0.000 0.982 151 T HN 0.573 nan 8.240 nan 0.000 0.544 152 G N 1.714 110.482 108.800 -0.053 0.000 2.317 152 G HA2 0.400 4.313 3.960 -0.078 0.000 0.293 152 G HA3 0.400 4.313 3.960 -0.078 0.000 0.293 152 G C -1.934 172.955 174.900 -0.018 0.000 1.287 152 G CA -0.960 44.103 45.100 -0.063 0.000 0.850 152 G HN 0.557 nan 8.290 nan 0.000 0.515 153 I N 0.845 121.370 120.570 -0.075 0.000 2.331 153 I HA 0.497 4.620 4.170 -0.078 0.000 0.292 153 I C -0.901 175.133 176.117 -0.138 0.000 0.998 153 I CA -0.925 60.393 61.300 0.030 0.000 1.267 153 I CB 0.407 38.430 38.000 0.039 0.000 1.386 153 I HN 0.387 nan 8.210 nan 0.000 0.476 154 Y N 5.302 125.664 120.300 0.104 0.000 2.425 154 Y HA 0.420 4.931 4.550 -0.064 0.000 0.344 154 Y C -0.061 175.927 175.900 0.146 0.000 0.969 154 Y CA -1.123 57.057 58.100 0.132 0.000 1.052 154 Y CB 1.971 40.554 38.460 0.205 0.000 1.215 154 Y HN 0.378 nan 8.280 nan 0.000 0.451 155 L N 4.278 125.654 121.223 0.255 0.000 2.313 155 L HA 0.473 4.766 4.340 -0.078 0.000 0.282 155 L C -1.497 175.521 176.870 0.247 0.000 1.092 155 L CA -0.155 54.812 54.840 0.212 0.000 0.831 155 L CB -0.039 42.110 42.059 0.151 0.000 1.159 155 L HN 0.522 nan 8.230 nan 0.000 0.442 156 L N 7.075 128.425 121.223 0.211 0.000 2.341 156 L HA 0.577 4.870 4.340 -0.078 0.000 0.278 156 L C -0.956 175.944 176.870 0.051 0.000 1.005 156 L CA -0.235 54.587 54.840 -0.029 0.000 0.818 156 L CB 1.601 43.726 42.059 0.109 0.000 1.259 156 L HN 0.656 nan 8.230 nan 0.000 0.418 157 Y N 0.757 120.957 120.300 -0.166 0.000 2.524 157 Y HA 0.860 5.361 4.550 -0.083 0.000 0.347 157 Y C -0.555 175.211 175.900 -0.223 0.000 1.005 157 Y CA -1.206 56.775 58.100 -0.197 0.000 1.025 157 Y CB 2.102 40.531 38.460 -0.052 0.000 1.275 157 Y HN 0.452 nan 8.280 nan 0.000 0.460 158 S N 2.421 117.991 115.700 -0.217 0.000 2.614 158 S HA 0.415 4.838 4.470 -0.078 0.000 0.275 158 S C -1.838 172.541 174.600 -0.368 0.000 1.161 158 S CA -0.528 57.527 58.200 -0.242 0.000 0.969 158 S CB 1.570 64.719 63.200 -0.084 0.000 1.059 158 S HN 0.924 nan 8.310 nan 0.000 0.482 159 Q N 3.495 123.015 119.800 -0.467 0.000 2.356 159 Q HA 0.772 5.064 4.340 -0.078 0.000 0.270 159 Q C -1.851 173.930 176.000 -0.365 0.000 1.058 159 Q CA -0.717 54.816 55.803 -0.451 0.000 0.802 159 Q CB 1.938 30.220 28.738 -0.760 0.000 1.303 159 Q HN 0.574 nan 8.270 nan 0.000 0.444 160 V N 3.965 123.725 119.914 -0.257 0.000 2.588 160 V HA 0.425 4.498 4.120 -0.078 0.000 0.304 160 V C -1.107 174.713 176.094 -0.457 0.000 1.042 160 V CA -0.893 61.166 62.300 -0.402 0.000 0.877 160 V CB 1.718 33.197 31.823 -0.573 0.000 0.996 160 V HN 0.737 nan 8.190 nan 0.000 0.425 161 L N 5.357 126.338 121.223 -0.403 0.000 2.265 161 L HA 0.685 4.978 4.340 -0.078 0.000 0.289 161 L C -1.123 175.568 176.870 -0.299 0.000 1.033 161 L CA 0.233 54.945 54.840 -0.213 0.000 0.814 161 L CB 0.542 42.581 42.059 -0.034 0.000 1.203 161 L HN 0.425 nan 8.230 nan 0.000 0.423 162 F N 4.149 124.138 119.950 0.064 0.000 2.421 162 F HA 0.390 4.870 4.527 -0.078 0.000 0.337 162 F C 0.366 176.204 175.800 0.064 0.000 1.105 162 F CA -0.326 57.697 58.000 0.039 0.000 1.049 162 F CB 1.111 40.114 39.000 0.005 0.000 1.139 162 F HN 0.530 nan 8.300 nan 0.000 0.479 163 H N 3.028 122.128 119.070 0.050 0.000 2.541 163 H HA 0.257 4.766 4.556 -0.079 0.000 0.246 163 H C -1.695 173.550 175.328 -0.139 0.000 1.341 163 H CA -0.418 55.497 56.048 -0.222 0.000 1.469 163 H CB 0.274 29.824 29.762 -0.353 0.000 1.472 163 H HN 0.614 nan 8.280 nan 0.000 0.503 164 D N 3.486 123.819 120.400 -0.113 0.000 2.937 164 D HA -0.009 4.584 4.640 -0.078 0.000 0.215 164 D C 0.847 177.083 176.300 -0.105 0.000 1.274 164 D CA -0.434 53.488 54.000 -0.131 0.000 0.869 164 D CB 2.277 43.054 40.800 -0.037 0.000 1.675 164 D HN 0.350 nan 8.370 nan 0.000 0.538 165 V N 0.708 120.561 119.914 -0.103 0.000 3.623 165 V HA 0.223 4.296 4.120 -0.078 0.000 0.271 165 V C 0.807 176.888 176.094 -0.021 0.000 1.248 165 V CA 0.258 62.527 62.300 -0.052 0.000 1.156 165 V CB -0.639 31.160 31.823 -0.041 0.000 0.870 165 V HN 0.477 nan 8.190 nan 0.000 0.453 166 T N 3.099 117.629 114.554 -0.039 0.000 2.934 166 T HA 0.134 4.437 4.350 -0.078 0.000 0.306 166 T C 0.855 175.550 174.700 -0.009 0.000 1.042 166 T CA 0.770 62.875 62.100 0.008 0.000 1.145 166 T CB 0.482 69.321 68.868 -0.047 0.000 0.982 166 T HN 0.640 nan 8.240 nan 0.000 0.544 167 F N 1.998 121.903 119.950 -0.075 0.000 2.120 167 F HA -0.039 4.441 4.527 -0.078 0.000 0.300 167 F C 1.030 176.785 175.800 -0.076 0.000 1.095 167 F CA 0.774 58.736 58.000 -0.062 0.000 1.249 167 F CB -1.420 37.551 39.000 -0.048 0.000 0.995 167 F HN 0.539 nan 8.300 nan 0.000 0.480 168 T N -0.991 112.889 114.554 -1.124 0.000 2.900 168 T HA 0.677 4.980 4.350 -0.078 0.000 0.295 168 T C -0.603 173.697 174.700 -0.667 0.000 1.044 168 T CA -1.001 60.611 62.100 -0.814 0.000 0.995 168 T CB 2.444 70.781 68.868 -0.886 0.000 1.072 168 T HN 0.140 nan 8.240 nan 0.000 0.473 169 M N 1.125 120.373 119.600 -0.585 0.000 2.658 169 M HA 0.895 5.328 4.480 -0.078 0.000 0.295 169 M C 0.330 176.211 176.300 -0.698 0.000 1.248 169 M CA -0.281 54.532 55.300 -0.812 0.000 0.843 169 M CB 1.931 33.733 32.600 -1.329 0.000 1.749 169 M HN 1.332 nan 8.290 nan 0.000 0.464 170 G N 1.161 109.579 108.800 -0.638 0.000 2.324 170 G HA2 0.436 4.348 3.960 -0.078 0.000 0.293 170 G HA3 0.436 4.348 3.960 -0.078 0.000 0.293 170 G C -2.296 172.686 174.900 0.136 0.000 1.297 170 G CA -0.607 44.447 45.100 -0.076 0.000 0.853 170 G HN 0.792 nan 8.290 nan 0.000 0.535 171 Q N -0.800 119.086 119.800 0.143 0.000 2.423 171 Q HA 0.733 5.026 4.340 -0.078 0.000 0.278 171 Q C -1.689 174.309 176.000 -0.003 0.000 1.097 171 Q CA -0.993 54.864 55.803 0.091 0.000 0.809 171 Q CB 2.434 31.237 28.738 0.107 0.000 1.391 171 Q HN 0.847 nan 8.270 nan 0.000 0.428 172 V N 1.436 121.312 119.914 -0.064 0.000 2.444 172 V HA 0.391 4.464 4.120 -0.078 0.000 0.294 172 V C -0.428 175.518 176.094 -0.247 0.000 1.022 172 V CA -0.780 61.436 62.300 -0.140 0.000 0.850 172 V CB 1.684 33.447 31.823 -0.100 0.000 0.992 172 V HN 0.636 nan 8.190 nan 0.000 0.426 173 V N 4.177 123.810 119.914 -0.469 0.000 2.370 173 V HA 0.623 4.695 4.120 -0.078 0.000 0.283 173 V C 0.172 175.954 176.094 -0.520 0.000 1.023 173 V CA 0.021 61.952 62.300 -0.614 0.000 0.857 173 V CB 1.559 32.662 31.823 -1.200 0.000 0.985 173 V HN 0.944 nan 8.190 nan 0.000 0.443 174 S N 4.104 119.595 115.700 -0.347 0.000 2.599 174 S HA 0.806 5.229 4.470 -0.078 0.000 0.287 174 S C -0.533 173.933 174.600 -0.223 0.000 1.105 174 S CA -1.031 57.010 58.200 -0.265 0.000 0.899 174 S CB 2.231 65.326 63.200 -0.176 0.000 1.100 174 S HN 0.897 nan 8.310 nan 0.000 0.482 175 R N 0.472 120.861 120.500 -0.185 0.000 2.599 175 R HA 0.704 4.997 4.340 -0.078 0.000 0.295 175 R C -1.305 174.935 176.300 -0.101 0.000 0.963 175 R CA -0.677 55.339 56.100 -0.141 0.000 0.883 175 R CB 1.249 31.472 30.300 -0.129 0.000 1.171 175 R HN 0.522 nan 8.270 nan 0.000 0.450 176 E N 1.501 121.646 120.200 -0.092 0.000 2.218 176 E HA 0.555 4.857 4.350 -0.078 0.000 0.263 176 E C -0.915 175.647 176.600 -0.063 0.000 0.879 176 E CA -1.123 55.235 56.400 -0.070 0.000 0.762 176 E CB 2.331 31.990 29.700 -0.069 0.000 1.166 176 E HN 0.893 nan 8.360 nan 0.000 0.415 177 G N 1.366 110.139 108.800 -0.044 0.000 2.667 177 G HA2 0.234 4.147 3.960 -0.078 0.000 0.294 177 G HA3 0.234 4.147 3.960 -0.078 0.000 0.294 177 G C -0.818 174.066 174.900 -0.027 0.000 1.467 177 G CA -0.724 44.356 45.100 -0.034 0.000 0.852 177 G HN 0.548 nan 8.290 nan 0.000 0.521 178 Q N -0.705 119.082 119.800 -0.021 0.000 2.468 178 Q HA -0.198 4.095 4.340 -0.078 0.000 0.289 178 Q C 1.449 177.437 176.000 -0.019 0.000 1.299 178 Q CA 1.534 57.324 55.803 -0.021 0.000 0.838 178 Q CB -1.500 27.217 28.738 -0.035 0.000 1.195 178 Q HN 2.642 nan 8.270 nan 0.000 0.456 179 G N -0.562 108.228 108.800 -0.018 0.000 2.168 179 G HA2 -0.370 3.543 3.960 -0.078 0.000 0.263 179 G HA3 -0.370 3.543 3.960 -0.078 0.000 0.263 179 G C 0.083 174.972 174.900 -0.019 0.000 0.977 179 G CA 0.796 45.886 45.100 -0.017 0.000 0.659 179 G HN 0.387 nan 8.290 nan 0.000 0.533 180 R N -0.859 119.627 120.500 -0.022 0.000 2.854 180 R HA 0.791 5.084 4.340 -0.078 0.000 0.271 180 R C 0.034 176.316 176.300 -0.030 0.000 0.994 180 R CA -0.953 55.133 56.100 -0.023 0.000 0.945 180 R CB 1.626 31.915 30.300 -0.019 0.000 1.194 180 R HN 0.192 nan 8.270 nan 0.000 0.476 181 R N 1.230 121.710 120.500 -0.032 0.000 2.670 181 R HA 0.305 4.598 4.340 -0.078 0.000 0.289 181 R C -1.248 175.026 176.300 -0.043 0.000 0.965 181 R CA -0.478 55.595 56.100 -0.044 0.000 0.899 181 R CB 1.921 32.192 30.300 -0.047 0.000 1.173 181 R HN 0.743 nan 8.270 nan 0.000 0.456 182 E N 2.084 122.248 120.200 -0.059 0.000 2.246 182 E HA 0.239 4.541 4.350 -0.078 0.000 0.266 182 E C -1.387 175.150 176.600 -0.104 0.000 0.880 182 E CA -0.607 55.759 56.400 -0.057 0.000 0.762 182 E CB 1.957 31.636 29.700 -0.035 0.000 1.180 182 E HN 0.491 nan 8.360 nan 0.000 0.416 183 T N 5.287 119.785 114.554 -0.094 0.000 2.761 183 T HA 0.191 4.494 4.350 -0.078 0.000 0.296 183 T C 1.274 175.872 174.700 -0.169 0.000 0.934 183 T CA -0.140 61.876 62.100 -0.140 0.000 1.091 183 T CB 0.574 69.388 68.868 -0.090 0.000 0.896 183 T HN 0.474 nan 8.240 nan 0.000 0.515 184 L N 2.638 123.654 121.223 -0.345 0.000 2.130 184 L HA 0.333 4.626 4.340 -0.078 0.000 0.200 184 L C 0.317 177.123 176.870 -0.107 0.000 1.075 184 L CA 0.667 55.191 54.840 -0.527 0.000 0.768 184 L CB -0.040 41.319 42.059 -1.167 0.000 0.933 184 L HN 0.675 nan 8.230 nan 0.000 0.451 185 F N -2.217 117.624 119.950 -0.182 0.000 2.693 185 F HA 0.674 5.153 4.527 -0.080 0.000 0.309 185 F C -0.791 174.980 175.800 -0.048 0.000 1.129 185 F CA -1.458 56.522 58.000 -0.035 0.000 0.948 185 F CB 1.184 40.216 39.000 0.053 0.000 1.315 185 F HN -0.292 nan 8.300 nan 0.000 0.447 186 R N 0.750 121.378 120.500 0.213 0.000 2.750 186 R HA 0.725 5.018 4.340 -0.078 0.000 0.281 186 R C -1.811 174.597 176.300 0.181 0.000 0.972 186 R CA -0.933 55.236 56.100 0.114 0.000 0.912 186 R CB 2.116 32.445 30.300 0.048 0.000 1.187 186 R HN 0.972 nan 8.270 nan 0.000 0.464 187 c N 3.814 122.498 118.600 0.139 0.000 2.455 187 c HA 0.715 5.238 4.570 -0.078 0.000 0.320 187 c C -0.831 173.298 174.090 0.065 0.000 1.226 187 c CA -0.454 55.948 56.329 0.123 0.000 1.569 187 c CB 0.052 42.653 42.510 0.153 0.000 2.200 187 c HN 0.764 nan 8.230 nan 0.000 0.491 188 I N 6.126 126.716 120.570 0.034 0.000 2.533 188 I HA 0.584 4.707 4.170 -0.078 0.000 0.290 188 I C -0.515 175.582 176.117 -0.034 0.000 1.056 188 I CA -0.521 60.758 61.300 -0.034 0.000 1.057 188 I CB 1.533 39.504 38.000 -0.049 0.000 1.240 188 I HN 0.477 nan 8.210 nan 0.000 0.423 189 R N 3.286 123.731 120.500 -0.092 0.000 2.532 189 R HA 0.415 4.708 4.340 -0.078 0.000 0.297 189 R C -0.766 175.455 176.300 -0.131 0.000 0.984 189 R CA -0.704 55.356 56.100 -0.066 0.000 0.884 189 R CB 2.303 32.597 30.300 -0.011 0.000 1.182 189 R HN 0.650 nan 8.270 nan 0.000 0.442 190 S N 3.272 118.923 115.700 -0.081 0.000 2.565 190 S HA 0.461 4.884 4.470 -0.078 0.000 0.276 190 S C 0.077 174.645 174.600 -0.052 0.000 1.326 190 S CA -0.386 57.766 58.200 -0.081 0.000 1.045 190 S CB 0.343 63.529 63.200 -0.023 0.000 0.918 190 S HN 0.358 nan 8.310 nan 0.000 0.505 191 M N 5.003 124.569 119.600 -0.057 0.000 2.456 191 M HA 0.477 4.910 4.480 -0.078 0.000 0.324 191 M C -2.352 173.957 176.300 0.015 0.000 1.124 191 M CA -2.701 52.586 55.300 -0.022 0.000 0.959 191 M CB 0.799 33.364 32.600 -0.059 0.000 1.692 191 M HN 0.470 nan 8.290 nan 0.000 0.444 192 P HA 0.225 nan 4.420 nan 0.000 0.274 192 P C 0.443 177.763 177.300 0.033 0.000 1.246 192 P CA -0.210 62.914 63.100 0.041 0.000 0.795 192 P CB 0.315 32.048 31.700 0.056 0.000 1.006 193 S N -1.694 114.026 115.700 0.033 0.000 2.528 193 S HA -0.010 4.413 4.470 -0.078 0.000 0.219 193 S C 0.466 175.079 174.600 0.021 0.000 0.985 193 S CA 0.072 58.286 58.200 0.024 0.000 0.914 193 S CB -0.586 62.628 63.200 0.024 0.000 0.776 193 S HN 0.523 nan 8.310 nan 0.000 0.526 194 D N 2.200 122.621 120.400 0.034 0.000 2.280 194 D HA 0.403 4.996 4.640 -0.078 0.000 0.243 194 D C -1.833 174.499 176.300 0.054 0.000 1.129 194 D CA -2.397 51.628 54.000 0.043 0.000 0.848 194 D CB 1.619 42.452 40.800 0.055 0.000 1.107 194 D HN -0.095 nan 8.370 nan 0.000 0.471 195 P HA -0.106 nan 4.420 nan 0.000 0.216 195 P C 0.494 177.909 177.300 0.193 0.000 1.150 195 P CA 0.821 63.945 63.100 0.040 0.000 0.837 195 P CB 0.271 31.973 31.700 0.003 0.000 0.786 196 D N -1.358 119.164 120.400 0.204 0.000 2.269 196 D HA -0.053 4.540 4.640 -0.078 0.000 0.208 196 D C 1.844 178.343 176.300 0.331 0.000 0.963 196 D CA 0.767 54.942 54.000 0.291 0.000 0.864 196 D CB -0.207 40.700 40.800 0.179 0.000 0.936 196 D HN 0.185 nan 8.370 nan 0.000 0.505 197 R N -0.105 120.536 120.500 0.235 0.000 2.265 197 R HA 0.278 4.571 4.340 -0.078 0.000 0.194 197 R C 0.852 177.305 176.300 0.255 0.000 0.931 197 R CA 0.142 56.375 56.100 0.222 0.000 1.032 197 R CB 0.547 30.924 30.300 0.129 0.000 0.980 197 R HN -0.091 nan 8.270 nan 0.000 0.497 198 A N 1.166 124.099 122.820 0.189 0.000 3.118 198 A HA 0.185 4.458 4.320 -0.078 0.000 0.256 198 A C -1.027 176.591 177.584 0.057 0.000 1.667 198 A CA -0.034 52.062 52.037 0.097 0.000 1.338 198 A CB -0.497 18.510 19.000 0.012 0.000 1.127 198 A HN 0.137 nan 8.150 nan 0.000 0.634 199 Y N 0.430 120.824 120.300 0.156 0.000 2.350 199 Y HA 0.540 5.042 4.550 -0.079 0.000 0.338 199 Y C 0.053 176.022 175.900 0.116 0.000 0.961 199 Y CA -0.948 57.230 58.100 0.130 0.000 1.100 199 Y CB 1.797 40.276 38.460 0.030 0.000 1.179 199 Y HN 0.445 nan 8.280 nan 0.000 0.454 200 N N 1.014 119.882 118.700 0.281 0.000 2.452 200 N HA 0.210 4.903 4.740 -0.078 0.000 0.277 200 N C -1.360 174.296 175.510 0.243 0.000 1.078 200 N CA -0.530 52.654 53.050 0.224 0.000 0.947 200 N CB 2.248 40.844 38.487 0.182 0.000 1.655 200 N HN 0.615 nan 8.380 nan 0.000 0.490 201 S N 0.065 115.872 115.700 0.179 0.000 2.610 201 S HA 0.536 4.959 4.470 -0.078 0.000 0.273 201 S C -0.004 174.703 174.600 0.177 0.000 1.274 201 S CA -0.509 57.778 58.200 0.145 0.000 1.023 201 S CB 1.395 64.662 63.200 0.112 0.000 0.962 201 S HN 0.561 nan 8.310 nan 0.000 0.523 202 c N 3.240 121.940 118.600 0.167 0.000 2.407 202 c HA 0.609 5.132 4.570 -0.078 0.000 0.328 202 c C -1.264 172.918 174.090 0.155 0.000 1.137 202 c CA -0.611 55.836 56.329 0.196 0.000 1.390 202 c CB -0.623 42.070 42.510 0.306 0.000 1.989 202 c HN 0.915 nan 8.230 nan 0.000 0.432 203 Y N 3.878 124.206 120.300 0.046 0.000 2.377 203 Y HA 0.744 5.246 4.550 -0.080 0.000 0.339 203 Y C 0.034 175.952 175.900 0.031 0.000 1.011 203 Y CA 0.209 58.325 58.100 0.026 0.000 1.093 203 Y CB 1.619 40.093 38.460 0.024 0.000 1.201 203 Y HN 0.635 nan 8.280 nan 0.000 0.455 204 S N 3.344 118.782 115.700 -0.436 0.000 2.596 204 S HA 0.950 5.373 4.470 -0.078 0.000 0.270 204 S C -1.740 172.342 174.600 -0.864 0.000 1.155 204 S CA 0.043 58.002 58.200 -0.402 0.000 0.827 204 S CB 1.261 64.370 63.200 -0.152 0.000 1.130 204 S HN 1.326 nan 8.310 nan 0.000 0.467 205 A N 0.523 122.797 122.820 -0.909 0.000 2.586 205 A HA 0.928 5.201 4.320 -0.078 0.000 0.291 205 A C -0.228 177.042 177.584 -0.523 0.000 1.062 205 A CA -0.093 51.494 52.037 -0.750 0.000 0.666 205 A CB 0.706 19.606 19.000 -0.166 0.000 1.281 205 A HN 1.897 nan 8.150 nan 0.000 0.421 206 G N -1.350 107.344 108.800 -0.176 0.000 2.441 206 G HA2 0.624 4.537 3.960 -0.078 0.000 0.294 206 G HA3 0.624 4.537 3.960 -0.078 0.000 0.294 206 G C -1.886 172.925 174.900 -0.148 0.000 1.393 206 G CA 0.013 45.029 45.100 -0.139 0.000 0.796 206 G HN 1.440 nan 8.290 nan 0.000 0.494 207 V N 0.424 120.034 119.914 -0.507 0.000 2.398 207 V HA 0.793 4.866 4.120 -0.078 0.000 0.286 207 V C -0.946 174.760 176.094 -0.647 0.000 1.026 207 V CA -0.322 61.780 62.300 -0.331 0.000 0.868 207 V CB 0.639 32.354 31.823 -0.180 0.000 0.982 207 V HN 0.541 nan 8.190 nan 0.000 0.443 208 F N 1.755 121.803 119.950 0.163 0.000 2.601 208 F HA 0.431 4.911 4.527 -0.080 0.000 0.309 208 F C -0.154 175.783 175.800 0.229 0.000 1.089 208 F CA -0.898 57.210 58.000 0.181 0.000 0.940 208 F CB 1.581 40.681 39.000 0.167 0.000 1.273 208 F HN 0.550 nan 8.300 nan 0.000 0.450 209 H N 3.184 122.444 119.070 0.315 0.000 2.767 209 H HA 0.634 5.141 4.556 -0.081 0.000 0.316 209 H C -1.266 174.226 175.328 0.273 0.000 1.059 209 H CA 0.093 56.297 56.048 0.260 0.000 1.461 209 H CB 0.508 30.386 29.762 0.194 0.000 1.475 209 H HN 0.512 nan 8.280 nan 0.000 0.531 210 L N 5.000 126.118 121.223 -0.175 0.000 2.362 210 L HA 0.356 4.648 4.340 -0.078 0.000 0.271 210 L C -0.435 176.274 176.870 -0.268 0.000 1.002 210 L CA -0.931 53.830 54.840 -0.133 0.000 0.818 210 L CB 1.817 43.809 42.059 -0.112 0.000 1.298 210 L HN 0.694 nan 8.230 nan 0.000 0.420 211 H N 1.062 120.026 119.070 -0.178 0.000 2.499 211 H HA 0.193 4.705 4.556 -0.074 0.000 0.340 211 H C -0.366 174.928 175.328 -0.057 0.000 1.148 211 H CA -0.203 55.794 56.048 -0.084 0.000 1.215 211 H CB 1.634 31.406 29.762 0.016 0.000 1.529 211 H HN 0.535 nan 8.280 nan 0.000 0.510 212 Q N 2.143 121.935 119.800 -0.012 0.000 2.304 212 Q HA 0.013 4.305 4.340 -0.078 0.000 0.315 212 Q C 0.676 176.728 176.000 0.086 0.000 1.075 212 Q CA 1.303 57.141 55.803 0.059 0.000 0.988 212 Q CB -0.055 28.746 28.738 0.105 0.000 1.146 212 Q HN 1.059 nan 8.270 nan 0.000 0.383 213 G N 3.381 112.178 108.800 -0.006 0.000 2.195 213 G HA2 -0.214 3.699 3.960 -0.078 0.000 0.246 213 G HA3 -0.214 3.699 3.960 -0.078 0.000 0.246 213 G C -0.371 174.457 174.900 -0.120 0.000 0.984 213 G CA 0.087 45.164 45.100 -0.038 0.000 0.633 213 G HN 0.713 nan 8.290 nan 0.000 0.525 214 D N 0.219 120.540 120.400 -0.131 0.000 2.368 214 D HA 0.552 5.144 4.640 -0.078 0.000 0.240 214 D C 0.776 176.939 176.300 -0.229 0.000 1.169 214 D CA 0.305 54.221 54.000 -0.141 0.000 0.906 214 D CB 0.886 41.615 40.800 -0.118 0.000 1.187 214 D HN 0.341 nan 8.370 nan 0.000 0.435 215 I N 1.911 122.371 120.570 -0.183 0.000 2.433 215 I HA 0.222 4.344 4.170 -0.078 0.000 0.292 215 I C -0.487 175.532 176.117 -0.163 0.000 1.001 215 I CA -0.840 60.344 61.300 -0.193 0.000 1.119 215 I CB 1.625 39.540 38.000 -0.142 0.000 1.289 215 I HN 0.021 nan 8.210 nan 0.000 0.438 216 I N 5.002 125.471 120.570 -0.167 0.000 2.336 216 I HA 0.334 4.457 4.170 -0.078 0.000 0.292 216 I C 0.419 176.481 176.117 -0.091 0.000 0.991 216 I CA -0.361 60.864 61.300 -0.125 0.000 1.227 216 I CB 1.268 39.234 38.000 -0.057 0.000 1.366 216 I HN 0.555 nan 8.210 nan 0.000 0.466 217 T N 3.316 117.809 114.554 -0.102 0.000 2.885 217 T HA 0.768 5.071 4.350 -0.078 0.000 0.285 217 T C -0.516 174.135 174.700 -0.081 0.000 1.019 217 T CA -0.724 61.341 62.100 -0.059 0.000 1.010 217 T CB 2.097 70.929 68.868 -0.060 0.000 1.022 217 T HN 0.182 nan 8.240 nan 0.000 0.466 218 V N 3.134 123.051 119.914 0.005 0.000 2.376 218 V HA 0.504 4.577 4.120 -0.078 0.000 0.287 218 V C -0.257 175.856 176.094 0.031 0.000 1.015 218 V CA -0.768 61.532 62.300 0.000 0.000 0.834 218 V CB 1.147 33.033 31.823 0.104 0.000 1.001 218 V HN 0.881 nan 8.190 nan 0.000 0.428 219 K N 4.686 125.077 120.400 -0.015 0.000 2.324 219 K HA 0.678 4.950 4.320 -0.078 0.000 0.253 219 K C -1.387 175.221 176.600 0.013 0.000 0.932 219 K CA -0.884 55.400 56.287 -0.005 0.000 0.799 219 K CB 2.806 35.290 32.500 -0.026 0.000 1.154 219 K HN 0.412 nan 8.250 nan 0.000 0.425 220 I N 4.119 124.711 120.570 0.036 0.000 2.297 220 I HA 0.190 4.313 4.170 -0.078 0.000 0.291 220 I C -2.089 174.038 176.117 0.016 0.000 1.033 220 I CA -2.350 58.990 61.300 0.066 0.000 1.253 220 I CB 1.109 39.199 38.000 0.150 0.000 1.396 220 I HN 0.326 nan 8.210 nan 0.000 0.476 221 P HA 0.210 nan 4.420 nan 0.000 0.237 221 P C -0.678 176.609 177.300 -0.021 0.000 1.723 221 P CA -0.133 62.956 63.100 -0.019 0.000 0.882 221 P CB 0.016 31.701 31.700 -0.027 0.000 1.810 222 R N 0.433 120.924 120.500 -0.015 0.000 2.604 222 R HA 0.679 4.972 4.340 -0.078 0.000 0.281 222 R C -0.453 175.845 176.300 -0.004 0.000 1.020 222 R CA -0.751 55.342 56.100 -0.012 0.000 0.899 222 R CB 1.330 31.612 30.300 -0.030 0.000 1.205 222 R HN 0.000 nan 8.270 nan 0.000 0.450 223 A N 2.177 124.994 122.820 -0.004 0.000 2.462 223 A HA 0.237 4.510 4.320 -0.078 0.000 0.243 223 A C -0.197 177.383 177.584 -0.007 0.000 1.076 223 A CA -0.131 51.902 52.037 -0.007 0.000 0.773 223 A CB -0.033 18.962 19.000 -0.008 0.000 1.010 223 A HN 0.873 nan 8.150 nan 0.000 0.493 224 N N -1.089 117.605 118.700 -0.009 0.000 2.725 224 N HA -0.178 4.515 4.740 -0.078 0.000 0.251 224 N C 0.121 175.629 175.510 -0.003 0.000 1.031 224 N CA 1.087 54.130 53.050 -0.011 0.000 0.720 224 N CB -1.665 36.813 38.487 -0.015 0.000 0.930 224 N HN 1.162 nan 8.380 nan 0.000 0.543 225 A N 0.488 123.316 122.820 0.014 0.000 2.477 225 A HA 0.199 4.472 4.320 -0.078 0.000 0.246 225 A C 0.729 178.345 177.584 0.054 0.000 1.078 225 A CA 0.071 52.138 52.037 0.051 0.000 0.770 225 A CB 0.429 19.496 19.000 0.113 0.000 1.011 225 A HN 0.245 nan 8.150 nan 0.000 0.494 226 K N 2.241 122.681 120.400 0.066 0.000 2.206 226 K HA 0.382 4.655 4.320 -0.078 0.000 0.268 226 K C -0.922 175.738 176.600 0.100 0.000 1.111 226 K CA -0.052 56.260 56.287 0.041 0.000 0.955 226 K CB -0.014 32.468 32.500 -0.031 0.000 1.406 226 K HN 0.598 nan 8.250 nan 0.000 0.427 227 L N -1.289 119.954 121.223 0.032 0.000 2.323 227 L HA 0.577 4.870 4.340 -0.078 0.000 0.265 227 L C 0.059 176.890 176.870 -0.064 0.000 1.012 227 L CA -0.805 53.995 54.840 -0.066 0.000 0.820 227 L CB 1.812 43.742 42.059 -0.214 0.000 1.334 227 L HN 0.102 nan 8.230 nan 0.000 0.427 228 S N 0.770 116.423 115.700 -0.078 0.000 2.548 228 S HA 0.450 4.873 4.470 -0.078 0.000 0.277 228 S C 0.690 175.239 174.600 -0.084 0.000 1.315 228 S CA -0.555 57.619 58.200 -0.043 0.000 1.050 228 S CB 0.211 63.405 63.200 -0.010 0.000 0.918 228 S HN 0.707 nan 8.310 nan 0.000 0.497 229 L N 3.700 124.880 121.223 -0.071 0.000 2.611 229 L HA 0.197 4.490 4.340 -0.078 0.000 0.229 229 L C 1.269 178.096 176.870 -0.073 0.000 1.137 229 L CA -0.170 54.617 54.840 -0.088 0.000 0.901 229 L CB -0.216 41.792 42.059 -0.085 0.000 1.098 229 L HN 0.599 nan 8.230 nan 0.000 0.456 230 S N 1.659 117.305 115.700 -0.089 0.000 2.546 230 S HA 0.064 4.487 4.470 -0.078 0.000 0.290 230 S C -0.999 173.509 174.600 -0.152 0.000 1.290 230 S CA -1.065 57.020 58.200 -0.191 0.000 1.069 230 S CB 0.759 63.785 63.200 -0.289 0.000 0.846 230 S HN 0.075 nan 8.310 nan 0.000 0.495 231 P HA -0.056 nan 4.420 nan 0.000 0.226 231 P C 0.210 177.624 177.300 0.190 0.000 1.153 231 P CA 1.175 64.312 63.100 0.061 0.000 0.777 231 P CB -0.305 31.448 31.700 0.089 0.000 0.794 232 H N -3.153 116.064 119.070 0.244 0.000 2.551 232 H HA 0.434 4.943 4.556 -0.079 0.000 0.271 232 H C 1.861 177.410 175.328 0.369 0.000 0.984 232 H CA 0.514 56.726 56.048 0.274 0.000 1.164 232 H CB -0.727 29.122 29.762 0.144 0.000 1.437 232 H HN 0.043 nan 8.280 nan 0.000 0.550 233 G N -0.037 108.904 108.800 0.234 0.000 2.641 233 G HA2 0.072 3.985 3.960 -0.078 0.000 0.207 233 G HA3 0.072 3.985 3.960 -0.078 0.000 0.207 233 G C 0.240 175.184 174.900 0.073 0.000 1.137 233 G CA 0.208 45.416 45.100 0.179 0.000 0.824 233 G HN 0.341 nan 8.290 nan 0.000 0.547 234 T N 1.106 115.716 114.554 0.094 0.000 2.840 234 T HA 0.602 4.905 4.350 -0.078 0.000 0.287 234 T C -1.323 173.523 174.700 0.244 0.000 0.991 234 T CA -0.350 61.743 62.100 -0.012 0.000 0.964 234 T CB 1.427 70.265 68.868 -0.049 0.000 0.954 234 T HN 0.341 nan 8.240 nan 0.000 0.438 235 F N 1.798 121.873 119.950 0.210 0.000 2.741 235 F HA 0.877 5.357 4.527 -0.078 0.000 0.311 235 F C -2.372 173.295 175.800 -0.222 0.000 1.149 235 F CA -1.661 56.383 58.000 0.073 0.000 0.930 235 F CB 1.106 40.127 39.000 0.035 0.000 1.312 235 F HN 0.459 nan 8.300 nan 0.000 0.450 236 L N 1.233 122.236 121.223 -0.366 0.000 2.482 236 L HA 0.993 5.286 4.340 -0.078 0.000 0.263 236 L C -0.741 175.663 176.870 -0.776 0.000 0.957 236 L CA -0.106 54.288 54.840 -0.742 0.000 0.836 236 L CB 2.061 43.332 42.059 -1.313 0.000 1.324 236 L HN 1.252 nan 8.230 nan 0.000 0.406 237 G N 2.342 110.410 108.800 -1.219 0.000 2.684 237 G HA2 0.735 4.648 3.960 -0.078 0.000 0.290 237 G HA3 0.735 4.648 3.960 -0.078 0.000 0.290 237 G C -2.127 172.143 174.900 -1.050 0.000 1.425 237 G CA -0.483 44.007 45.100 -1.017 0.000 0.822 237 G HN 0.349 nan 8.290 nan 0.000 0.482 238 F N -0.644 119.195 119.950 -0.185 0.000 2.581 238 F HA 0.609 5.086 4.527 -0.082 0.000 0.311 238 F C -0.301 175.613 175.800 0.190 0.000 1.113 238 F CA -0.870 57.150 58.000 0.032 0.000 0.935 238 F CB 2.842 41.839 39.000 -0.005 0.000 1.232 238 F HN 0.319 nan 8.300 nan 0.000 0.445 239 V N 2.545 122.700 119.914 0.402 0.000 2.525 239 V HA 0.350 4.423 4.120 -0.078 0.000 0.299 239 V C -0.368 175.836 176.094 0.183 0.000 1.034 239 V CA -1.232 61.230 62.300 0.269 0.000 0.863 239 V CB 1.853 33.779 31.823 0.173 0.000 0.999 239 V HN 0.662 nan 8.190 nan 0.000 0.423 240 K N 4.812 125.258 120.400 0.076 0.000 2.349 240 K HA 0.528 4.801 4.320 -0.078 0.000 0.288 240 K C -0.597 175.834 176.600 -0.283 0.000 1.058 240 K CA -0.273 55.839 56.287 -0.293 0.000 0.953 240 K CB 0.519 32.820 32.500 -0.331 0.000 0.997 240 K HN 0.573 nan 8.250 nan 0.000 0.477 241 L N 0.000 121.028 121.223 -0.326 0.000 2.949 241 L HA 0.000 4.293 4.340 -0.078 0.000 0.249 241 L CA 0.000 54.633 54.840 -0.344 0.000 0.813 241 L CB 0.000 41.924 42.059 -0.224 0.000 0.961 241 L HN 0.000 nan 8.230 nan 0.000 0.502