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 2zp2_1_B DATA FIRST_RESID 100 DATA SEQUENCE RIVEIPVCYG GEFGPDLEEV AKINQLSPEE VIDIHTNGEY VVYMLGFAPG DATA SEQUENCE FPFLGGMSKR IAAPRKSSPR PSIPAGSVGI AGLQTGVYPI STPGGWQLIG DATA SEQUENCE KTPLALFXXX XXXXXXLRAG DIVKFVRISE KD 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 100 R HA 0.000 nan 4.340 nan 0.000 0.208 100 R C 0.000 176.285 176.300 -0.026 0.000 0.893 100 R CA 0.000 56.089 56.100 -0.019 0.000 0.921 100 R CB 0.000 30.293 30.300 -0.012 0.000 0.687 101 I N 2.171 122.724 120.570 -0.028 0.000 2.529 101 I HA 0.527 4.693 4.170 -0.006 0.000 0.284 101 I C -0.355 175.732 176.117 -0.050 0.000 1.082 101 I CA -0.804 60.474 61.300 -0.036 0.000 1.406 101 I CB 1.873 39.855 38.000 -0.030 0.000 1.405 101 I HN 0.022 nan 8.210 nan 0.000 0.548 102 V N 5.982 125.852 119.914 -0.073 0.000 2.445 102 V HA 0.174 4.290 4.120 -0.006 0.000 0.283 102 V C -0.050 175.966 176.094 -0.129 0.000 1.014 102 V CA -0.750 61.494 62.300 -0.093 0.000 0.852 102 V CB 1.392 33.152 31.823 -0.104 0.000 1.021 102 V HN 0.668 nan 8.190 nan 0.000 0.435 103 E N 3.285 123.427 120.200 -0.098 0.000 2.299 103 E HA 0.414 4.760 4.350 -0.006 0.000 0.272 103 E C -0.185 176.350 176.600 -0.108 0.000 1.043 103 E CA -0.005 56.335 56.400 -0.101 0.000 0.895 103 E CB 1.646 31.318 29.700 -0.048 0.000 1.011 103 E HN 0.748 nan 8.360 nan 0.000 0.432 104 I N 4.803 125.277 120.570 -0.160 0.000 2.359 104 I HA 0.296 4.462 4.170 -0.006 0.000 0.284 104 I C -2.241 173.928 176.117 0.086 0.000 1.018 104 I CA -2.469 58.789 61.300 -0.071 0.000 1.173 104 I CB 0.900 38.818 38.000 -0.138 0.000 1.326 104 I HN 0.276 nan 8.210 nan 0.000 0.462 105 P HA 0.587 nan 4.420 nan 0.000 0.276 105 P C -0.479 176.878 177.300 0.095 0.000 1.235 105 P CA 0.246 63.402 63.100 0.094 0.000 0.772 105 P CB 1.458 33.180 31.700 0.036 0.000 0.871 106 V N 3.665 123.658 119.914 0.133 0.000 2.656 106 V HA 0.417 4.534 4.120 -0.006 0.000 0.307 106 V C -0.357 175.707 176.094 -0.049 0.000 1.051 106 V CA -0.939 61.342 62.300 -0.031 0.000 0.893 106 V CB 2.135 33.837 31.823 -0.203 0.000 0.999 106 V HN 0.632 nan 8.190 nan 0.000 0.426 107 C N 3.216 122.350 119.300 -0.277 0.000 2.341 107 C HA 0.751 5.207 4.460 -0.006 0.000 0.338 107 C C 0.726 175.535 174.990 -0.302 0.000 1.257 107 C CA -0.051 58.775 59.018 -0.321 0.000 1.883 107 C CB 0.323 27.553 27.740 -0.851 0.000 2.334 107 C HN 0.869 nan 8.230 nan 0.000 0.524 108 Y N 2.392 122.628 120.300 -0.108 0.000 2.444 108 Y HA 0.286 4.831 4.550 -0.008 0.000 0.252 108 Y C 1.586 177.524 175.900 0.065 0.000 1.091 108 Y CA 0.653 58.742 58.100 -0.019 0.000 1.276 108 Y CB -0.070 38.374 38.460 -0.027 0.000 1.170 108 Y HN 0.804 nan 8.280 nan 0.000 0.517 109 G N -0.694 108.257 108.800 0.252 0.000 2.547 109 G HA2 0.419 4.375 3.960 -0.006 0.000 0.291 109 G HA3 0.419 4.375 3.960 -0.006 0.000 0.291 109 G C 1.014 176.047 174.900 0.221 0.000 1.211 109 G CA -0.004 45.232 45.100 0.226 0.000 0.950 109 G HN 0.429 nan 8.290 nan 0.000 0.504 110 G N -0.087 108.785 108.800 0.120 0.000 2.787 110 G HA2 -0.328 3.628 3.960 -0.006 0.000 0.374 110 G HA3 -0.328 3.628 3.960 -0.006 0.000 0.374 110 G C 1.596 176.491 174.900 -0.008 0.000 1.003 110 G CA 2.923 48.052 45.100 0.050 0.000 0.833 110 G HN 1.464 nan 8.290 nan 0.000 0.824 111 E N -0.527 119.602 120.200 -0.118 0.000 2.097 111 E HA -0.044 4.302 4.350 -0.006 0.000 0.196 111 E C 2.308 178.728 176.600 -0.300 0.000 1.000 111 E CA 2.178 58.407 56.400 -0.286 0.000 0.804 111 E CB -0.597 28.798 29.700 -0.508 0.000 0.740 111 E HN 0.649 nan 8.360 nan 0.000 0.454 112 F N -0.018 119.915 119.950 -0.029 0.000 2.206 112 F HA 0.275 4.802 4.527 -0.001 0.000 0.298 112 F C 2.052 177.811 175.800 -0.068 0.000 1.090 112 F CA 1.075 59.044 58.000 -0.052 0.000 1.323 112 F CB 0.270 39.234 39.000 -0.059 0.000 1.028 112 F HN 0.291 nan 8.300 nan 0.000 0.492 113 G N 0.259 109.135 108.800 0.126 0.000 4.713 113 G HA2 0.264 4.221 3.960 -0.006 0.000 0.318 113 G HA3 0.264 4.221 3.960 -0.006 0.000 0.318 113 G C -2.144 172.778 174.900 0.037 0.000 1.435 113 G CA -0.726 44.406 45.100 0.053 0.000 0.965 113 G HN -0.094 nan 8.290 nan 0.000 0.542 114 P HA 0.039 nan 4.420 nan 0.000 0.244 114 P C -0.151 177.155 177.300 0.010 0.000 1.211 114 P CA 0.681 63.783 63.100 0.003 0.000 0.760 114 P CB 0.635 32.323 31.700 -0.019 0.000 0.961 115 D N -1.435 118.975 120.400 0.017 0.000 2.440 115 D HA 0.127 4.763 4.640 -0.006 0.000 0.216 115 D C 1.640 177.953 176.300 0.022 0.000 1.150 115 D CA -0.218 53.793 54.000 0.019 0.000 0.832 115 D CB -0.141 40.673 40.800 0.023 0.000 0.992 115 D HN 0.034 nan 8.370 nan 0.000 0.502 116 L N 1.046 122.287 121.223 0.031 0.000 1.988 116 L HA -0.195 4.142 4.340 -0.006 0.000 0.207 116 L C 2.564 179.453 176.870 0.031 0.000 1.071 116 L CA 2.122 56.986 54.840 0.040 0.000 0.744 116 L CB -0.314 41.786 42.059 0.068 0.000 0.893 116 L HN 0.181 nan 8.230 nan 0.000 0.433 117 E N 0.068 120.285 120.200 0.029 0.000 2.130 117 E HA -0.312 4.034 4.350 -0.006 0.000 0.196 117 E C 1.916 178.526 176.600 0.016 0.000 0.998 117 E CA 2.079 58.492 56.400 0.022 0.000 0.806 117 E CB -1.286 28.425 29.700 0.019 0.000 0.738 117 E HN 0.754 nan 8.360 nan 0.000 0.459 118 E N 0.034 120.243 120.200 0.015 0.000 2.006 118 E HA 0.153 4.499 4.350 -0.006 0.000 0.192 118 E C 2.743 179.349 176.600 0.011 0.000 0.993 118 E CA 2.248 58.655 56.400 0.011 0.000 0.808 118 E CB -1.479 28.227 29.700 0.011 0.000 0.764 118 E HN 1.188 nan 8.360 nan 0.000 0.449 119 V N 1.115 121.036 119.914 0.011 0.000 2.317 119 V HA 0.023 4.139 4.120 -0.006 0.000 0.251 119 V C 2.871 178.973 176.094 0.012 0.000 1.065 119 V CA 3.960 66.266 62.300 0.009 0.000 1.049 119 V CB -1.240 30.587 31.823 0.007 0.000 0.651 119 V HN 0.678 nan 8.190 nan 0.000 0.450 120 A N 0.061 122.891 122.820 0.015 0.000 1.873 120 A HA -0.016 4.300 4.320 -0.006 0.000 0.215 120 A C 2.593 180.185 177.584 0.012 0.000 1.186 120 A CA 3.275 55.321 52.037 0.015 0.000 0.616 120 A CB -0.887 18.123 19.000 0.017 0.000 0.823 120 A HN 0.926 nan 8.150 nan 0.000 0.442 121 K N 0.267 120.674 120.400 0.011 0.000 2.020 121 K HA -0.146 4.170 4.320 -0.006 0.000 0.212 121 K C 1.879 178.483 176.600 0.008 0.000 1.050 121 K CA 1.812 58.105 56.287 0.009 0.000 0.929 121 K CB -1.372 31.133 32.500 0.009 0.000 0.714 121 K HN 0.544 nan 8.250 nan 0.000 0.443 122 I N 1.386 121.961 120.570 0.007 0.000 2.113 122 I HA -0.314 3.852 4.170 -0.006 0.000 0.242 122 I C 1.280 177.401 176.117 0.007 0.000 1.057 122 I CA 1.544 62.847 61.300 0.006 0.000 1.314 122 I CB -0.236 37.766 38.000 0.004 0.000 1.022 122 I HN 0.435 nan 8.210 nan 0.000 0.408 123 N N 1.666 120.372 118.700 0.009 0.000 2.389 123 N HA 0.054 4.790 4.740 -0.006 0.000 0.237 123 N C 0.414 175.930 175.510 0.010 0.000 1.148 123 N CA 0.728 53.784 53.050 0.010 0.000 0.854 123 N CB 0.275 38.770 38.487 0.014 0.000 1.115 123 N HN 0.428 nan 8.380 nan 0.000 0.492 124 Q N -1.262 118.543 119.800 0.008 0.000 2.417 124 Q HA -0.078 4.258 4.340 -0.006 0.000 0.350 124 Q C -0.420 175.585 176.000 0.009 0.000 1.364 124 Q CA 1.531 57.339 55.803 0.008 0.000 1.024 124 Q CB -2.769 25.973 28.738 0.007 0.000 1.235 124 Q HN 0.517 nan 8.270 nan 0.000 0.388 125 L N -2.609 118.620 121.223 0.010 0.000 2.479 125 L HA 1.076 5.412 4.340 -0.006 0.000 0.255 125 L C 0.429 177.305 176.870 0.010 0.000 1.026 125 L CA -0.198 54.648 54.840 0.010 0.000 0.842 125 L CB 1.169 43.236 42.059 0.013 0.000 1.444 125 L HN 1.793 nan 8.230 nan 0.000 0.409 126 S N 0.371 116.076 115.700 0.008 0.000 2.525 126 S HA 0.670 5.136 4.470 -0.006 0.000 0.278 126 S C -1.022 173.583 174.600 0.007 0.000 1.234 126 S CA -1.101 57.103 58.200 0.007 0.000 1.058 126 S CB 0.264 63.467 63.200 0.004 0.000 0.983 126 S HN 0.693 nan 8.310 nan 0.000 0.495 127 P HA -0.181 nan 4.420 nan 0.000 0.218 127 P C 1.615 178.914 177.300 -0.002 0.000 1.152 127 P CA 2.359 65.468 63.100 0.016 0.000 0.857 127 P CB 0.185 31.900 31.700 0.025 0.000 0.787 128 E N -0.611 119.583 120.200 -0.010 0.000 2.158 128 E HA -0.098 4.248 4.350 -0.006 0.000 0.191 128 E C 2.016 178.596 176.600 -0.034 0.000 0.982 128 E CA 1.547 57.928 56.400 -0.032 0.000 0.823 128 E CB -1.719 27.968 29.700 -0.022 0.000 0.766 128 E HN 0.433 nan 8.360 nan 0.000 0.468 129 E N 0.006 120.197 120.200 -0.014 0.000 2.268 129 E HA 0.244 4.590 4.350 -0.006 0.000 0.195 129 E C 2.336 178.936 176.600 0.001 0.000 0.995 129 E CA 1.415 57.812 56.400 -0.006 0.000 0.836 129 E CB -1.078 28.624 29.700 0.003 0.000 0.763 129 E HN 0.993 nan 8.360 nan 0.000 0.491 130 V N 0.178 120.092 119.914 -0.001 0.000 2.599 130 V HA 0.137 4.254 4.120 -0.006 0.000 0.245 130 V C 2.631 178.717 176.094 -0.013 0.000 1.046 130 V CA 1.344 63.653 62.300 0.015 0.000 1.065 130 V CB -0.146 31.691 31.823 0.023 0.000 0.703 130 V HN 0.458 nan 8.190 nan 0.000 0.464 131 I N 0.551 121.060 120.570 -0.101 0.000 2.208 131 I HA -0.246 3.920 4.170 -0.006 0.000 0.245 131 I C 2.178 178.149 176.117 -0.243 0.000 1.097 131 I CA 2.029 63.126 61.300 -0.339 0.000 1.363 131 I CB -0.281 37.484 38.000 -0.391 0.000 1.051 131 I HN 0.438 nan 8.210 nan 0.000 0.413 132 D N 0.742 121.078 120.400 -0.107 0.000 2.123 132 D HA -0.067 4.569 4.640 -0.006 0.000 0.200 132 D C 2.268 178.578 176.300 0.018 0.000 0.976 132 D CA 1.157 55.128 54.000 -0.048 0.000 0.831 132 D CB -0.179 40.603 40.800 -0.030 0.000 0.974 132 D HN 0.301 nan 8.370 nan 0.000 0.469 133 I N 0.555 121.152 120.570 0.045 0.000 2.208 133 I HA -0.280 3.886 4.170 -0.006 0.000 0.245 133 I C 2.479 178.703 176.117 0.179 0.000 1.097 133 I CA 1.137 62.490 61.300 0.090 0.000 1.363 133 I CB -0.267 37.785 38.000 0.087 0.000 1.051 133 I HN 0.182 nan 8.210 nan 0.000 0.413 134 H N 0.894 120.023 119.070 0.099 0.000 2.299 134 H HA -0.168 4.385 4.556 -0.006 0.000 0.302 134 H C 2.379 177.899 175.328 0.319 0.000 1.078 134 H CA 2.272 58.446 56.048 0.210 0.000 1.323 134 H CB 0.173 29.999 29.762 0.107 0.000 1.381 134 H HN 0.389 nan 8.280 nan 0.000 0.498 135 T N -1.859 112.804 114.554 0.182 0.000 2.951 135 T HA -0.094 4.253 4.350 -0.006 0.000 0.268 135 T C 1.948 176.739 174.700 0.151 0.000 1.073 135 T CA 1.149 63.362 62.100 0.187 0.000 1.134 135 T CB -1.019 67.903 68.868 0.090 0.000 0.884 135 T HN 0.516 nan 8.240 nan 0.000 0.479 136 N N 1.591 120.351 118.700 0.100 0.000 2.520 136 N HA 0.282 5.018 4.740 -0.006 0.000 0.185 136 N C 1.188 176.718 175.510 0.033 0.000 1.068 136 N CA 0.704 53.788 53.050 0.056 0.000 0.911 136 N CB -0.766 37.740 38.487 0.032 0.000 0.961 136 N HN 0.794 nan 8.380 nan 0.000 0.446 137 G N -1.049 107.790 108.800 0.065 0.000 2.599 137 G HA2 0.437 4.393 3.960 -0.006 0.000 0.264 137 G HA3 0.437 4.393 3.960 -0.006 0.000 0.264 137 G C -0.512 174.240 174.900 -0.247 0.000 1.200 137 G CA -0.242 44.740 45.100 -0.196 0.000 0.896 137 G HN 0.503 nan 8.290 nan 0.000 0.536 138 E N -0.397 119.462 120.200 -0.567 0.000 2.302 138 E HA 0.421 4.768 4.350 -0.006 0.000 0.263 138 E C -1.494 174.872 176.600 -0.391 0.000 0.897 138 E CA -0.564 55.664 56.400 -0.285 0.000 0.809 138 E CB 1.057 30.675 29.700 -0.137 0.000 1.270 138 E HN 0.472 nan 8.360 nan 0.000 0.410 139 Y N 1.214 121.517 120.300 0.004 0.000 2.602 139 Y HA 0.691 5.237 4.550 -0.006 0.000 0.330 139 Y C -0.179 175.743 175.900 0.037 0.000 1.114 139 Y CA -1.012 57.117 58.100 0.048 0.000 1.182 139 Y CB 1.730 40.233 38.460 0.071 0.000 1.305 139 Y HN 0.153 nan 8.280 nan 0.000 0.502 140 V N 1.531 121.598 119.914 0.255 0.000 2.686 140 V HA 0.328 4.444 4.120 -0.006 0.000 0.306 140 V C -0.702 175.533 176.094 0.236 0.000 1.065 140 V CA -1.094 61.318 62.300 0.187 0.000 0.894 140 V CB 1.722 33.637 31.823 0.153 0.000 1.004 140 V HN 0.519 nan 8.190 nan 0.000 0.424 141 V N 5.510 125.508 119.914 0.140 0.000 2.614 141 V HA 0.457 4.573 4.120 -0.006 0.000 0.291 141 V C -0.432 175.784 176.094 0.204 0.000 1.049 141 V CA 0.072 62.421 62.300 0.082 0.000 1.038 141 V CB 0.566 32.388 31.823 -0.002 0.000 0.980 141 V HN 0.959 nan 8.190 nan 0.000 0.481 142 Y N 2.320 122.695 120.300 0.125 0.000 2.624 142 Y HA 0.821 5.368 4.550 -0.006 0.000 0.334 142 Y C -1.141 174.901 175.900 0.237 0.000 1.155 142 Y CA -1.830 56.349 58.100 0.131 0.000 1.046 142 Y CB 1.790 40.313 38.460 0.105 0.000 1.316 142 Y HN 0.459 nan 8.280 nan 0.000 0.457 143 M N 3.781 123.574 119.600 0.322 0.000 2.151 143 M HA 0.374 4.851 4.480 -0.006 0.000 0.290 143 M C -0.600 175.822 176.300 0.203 0.000 0.965 143 M CA -0.379 55.097 55.300 0.293 0.000 0.930 143 M CB 2.212 34.894 32.600 0.136 0.000 1.560 143 M HN 0.848 nan 8.290 nan 0.000 0.438 144 L N 1.771 123.047 121.223 0.089 0.000 2.554 144 L HA 0.191 4.527 4.340 -0.006 0.000 0.226 144 L C 1.575 178.340 176.870 -0.174 0.000 1.137 144 L CA 1.035 55.773 54.840 -0.169 0.000 0.863 144 L CB -0.216 41.491 42.059 -0.586 0.000 0.985 144 L HN 1.160 nan 8.230 nan 0.000 0.451 145 G N 0.577 109.303 108.800 -0.124 0.000 2.358 145 G HA2 -0.398 3.558 3.960 -0.006 0.000 0.224 145 G HA3 -0.398 3.558 3.960 -0.006 0.000 0.224 145 G C 0.850 175.765 174.900 0.025 0.000 1.073 145 G CA 0.414 45.499 45.100 -0.024 0.000 0.635 145 G HN 0.407 nan 8.290 nan 0.000 0.509 146 F N 1.174 121.176 119.950 0.087 0.000 2.325 146 F HA 0.634 5.156 4.527 -0.007 0.000 0.299 146 F C 1.532 177.383 175.800 0.086 0.000 1.090 146 F CA 0.949 58.992 58.000 0.071 0.000 1.392 146 F CB -0.059 38.973 39.000 0.054 0.000 1.053 146 F HN 0.657 nan 8.300 nan 0.000 0.521 147 A N 2.500 125.151 122.820 -0.282 0.000 2.838 147 A HA 0.417 4.733 4.320 -0.006 0.000 0.337 147 A C -1.603 175.971 177.584 -0.016 0.000 1.383 147 A CA -1.590 50.395 52.037 -0.086 0.000 0.985 147 A CB -0.417 18.506 19.000 -0.128 0.000 1.157 147 A HN 0.115 nan 8.150 nan 0.000 0.497 148 P HA -0.140 nan 4.420 nan 0.000 0.208 148 P C 1.092 178.401 177.300 0.015 0.000 1.189 148 P CA 1.849 64.963 63.100 0.022 0.000 0.931 148 P CB 0.018 31.734 31.700 0.027 0.000 0.783 149 G N -0.967 107.837 108.800 0.008 0.000 3.860 149 G HA2 0.387 4.343 3.960 -0.006 0.000 0.269 149 G HA3 0.387 4.343 3.960 -0.006 0.000 0.269 149 G C -1.151 173.728 174.900 -0.036 0.000 1.112 149 G CA -0.118 44.971 45.100 -0.018 0.000 1.674 149 G HN 0.167 nan 8.290 nan 0.000 0.628 150 F N 2.046 121.821 119.950 -0.291 0.000 2.573 150 F HA 0.536 5.058 4.527 -0.007 0.000 0.316 150 F C -2.497 172.943 175.800 -0.601 0.000 1.148 150 F CA -2.586 55.096 58.000 -0.531 0.000 0.940 150 F CB 3.696 42.226 39.000 -0.783 0.000 1.214 150 F HN 0.025 nan 8.300 nan 0.000 0.448 151 P HA 0.216 nan 4.420 nan 0.000 0.226 151 P C -0.874 176.023 177.300 -0.671 0.000 1.832 151 P CA -0.154 62.557 63.100 -0.649 0.000 1.092 151 P CB -0.512 30.878 31.700 -0.517 0.000 1.873 152 F N 2.078 121.782 119.950 -0.411 0.000 2.571 152 F HA 0.025 4.549 4.527 -0.006 0.000 0.390 152 F C 1.361 176.820 175.800 -0.568 0.000 1.043 152 F CA 0.356 58.105 58.000 -0.419 0.000 1.164 152 F CB -0.139 38.412 39.000 -0.748 0.000 1.049 152 F HN 0.079 nan 8.300 nan 0.000 0.552 153 L N 3.195 124.420 121.223 0.002 0.000 2.375 153 L HA 0.654 4.990 4.340 -0.006 0.000 0.271 153 L C 0.736 177.850 176.870 0.406 0.000 1.107 153 L CA -0.582 54.353 54.840 0.159 0.000 0.806 153 L CB 0.979 43.146 42.059 0.179 0.000 1.146 153 L HN 0.730 nan 8.230 nan 0.000 0.447 154 G N -0.617 108.502 108.800 0.532 0.000 2.542 154 G HA2 0.546 4.502 3.960 -0.006 0.000 0.311 154 G HA3 0.546 4.502 3.960 -0.006 0.000 0.311 154 G C 0.228 175.333 174.900 0.342 0.000 1.298 154 G CA 0.109 45.527 45.100 0.530 0.000 0.973 154 G HN 0.869 nan 8.290 nan 0.000 0.487 155 G N 0.632 109.576 108.800 0.240 0.000 2.227 155 G HA2 -0.149 3.807 3.960 -0.006 0.000 0.168 155 G HA3 -0.149 3.807 3.960 -0.006 0.000 0.168 155 G C 0.475 175.360 174.900 -0.025 0.000 1.006 155 G CA 0.170 45.302 45.100 0.053 0.000 0.684 155 G HN 0.890 nan 8.290 nan 0.000 0.489 156 M N 1.920 121.647 119.600 0.211 0.000 2.245 156 M HA 0.547 5.024 4.480 -0.006 0.000 0.330 156 M C 1.091 177.469 176.300 0.130 0.000 1.098 156 M CA 0.204 55.671 55.300 0.279 0.000 1.172 156 M CB 0.884 33.758 32.600 0.457 0.000 1.467 156 M HN 0.315 nan 8.290 nan 0.000 0.454 157 S N 2.131 117.903 115.700 0.120 0.000 2.579 157 S HA 0.271 4.737 4.470 -0.006 0.000 0.275 157 S C 1.128 175.773 174.600 0.075 0.000 1.345 157 S CA 0.339 58.583 58.200 0.073 0.000 1.031 157 S CB 1.222 64.464 63.200 0.070 0.000 0.892 157 S HN 0.774 nan 8.310 nan 0.000 0.529 158 K N 2.922 123.351 120.400 0.048 0.000 2.288 158 K HA 0.030 4.346 4.320 -0.006 0.000 0.201 158 K C 2.447 179.069 176.600 0.037 0.000 1.048 158 K CA 1.634 57.944 56.287 0.039 0.000 0.956 158 K CB -1.528 30.987 32.500 0.025 0.000 0.746 158 K HN 0.855 nan 8.250 nan 0.000 0.461 159 R N 0.970 121.494 120.500 0.039 0.000 2.082 159 R HA 0.146 4.482 4.340 -0.006 0.000 0.228 159 R C 2.293 178.618 176.300 0.041 0.000 1.140 159 R CA 1.551 57.672 56.100 0.035 0.000 0.920 159 R CB -1.287 29.033 30.300 0.034 0.000 0.828 159 R HN 0.634 nan 8.270 nan 0.000 0.430 160 I N 0.721 121.328 120.570 0.062 0.000 2.623 160 I HA -0.053 4.113 4.170 -0.006 0.000 0.261 160 I C 1.311 177.459 176.117 0.052 0.000 1.204 160 I CA 0.616 61.957 61.300 0.070 0.000 1.444 160 I CB -0.627 37.448 38.000 0.125 0.000 1.094 160 I HN 0.627 nan 8.210 nan 0.000 0.451 161 A N 1.158 124.006 122.820 0.047 0.000 2.615 161 A HA 0.388 4.704 4.320 -0.006 0.000 0.230 161 A C 0.216 177.801 177.584 0.001 0.000 1.062 161 A CA 0.733 52.784 52.037 0.023 0.000 0.758 161 A CB -0.159 18.853 19.000 0.020 0.000 0.995 161 A HN 0.714 nan 8.150 nan 0.000 0.511 162 A N 2.536 125.342 122.820 -0.024 0.000 2.590 162 A HA 0.736 5.052 4.320 -0.006 0.000 0.294 162 A C -3.112 174.436 177.584 -0.060 0.000 1.046 162 A CA -0.865 51.153 52.037 -0.031 0.000 0.684 162 A CB 0.904 19.891 19.000 -0.023 0.000 1.279 162 A HN 0.703 nan 8.150 nan 0.000 0.415 163 P HA 0.563 nan 4.420 nan 0.000 0.277 163 P C 0.082 177.349 177.300 -0.055 0.000 1.271 163 P CA -0.190 62.879 63.100 -0.051 0.000 0.795 163 P CB 0.510 32.195 31.700 -0.025 0.000 1.101 164 R N -0.374 120.099 120.500 -0.046 0.000 2.410 164 R HA 0.542 4.878 4.340 -0.006 0.000 0.288 164 R C 0.814 177.127 176.300 0.022 0.000 1.051 164 R CA -0.158 55.935 56.100 -0.010 0.000 1.021 164 R CB -1.411 28.900 30.300 0.018 0.000 1.032 164 R HN 0.789 nan 8.270 nan 0.000 0.481 165 K N 0.789 121.215 120.400 0.043 0.000 2.591 165 K HA 0.310 4.626 4.320 -0.006 0.000 0.280 165 K C 1.761 178.382 176.600 0.035 0.000 0.964 165 K CA 0.838 57.148 56.287 0.038 0.000 1.014 165 K CB -0.635 31.892 32.500 0.045 0.000 0.877 165 K HN 1.536 nan 8.250 nan 0.000 0.502 166 S N 0.090 115.804 115.700 0.023 0.000 2.368 166 S HA 0.319 4.786 4.470 -0.006 0.000 0.224 166 S C 1.492 176.105 174.600 0.021 0.000 1.029 166 S CA 1.825 60.036 58.200 0.019 0.000 0.988 166 S CB -0.194 63.013 63.200 0.012 0.000 0.838 166 S HN 1.683 nan 8.310 nan 0.000 0.462 167 S N 2.732 118.444 115.700 0.020 0.000 2.449 167 S HA 0.696 5.162 4.470 -0.006 0.000 0.310 167 S C -2.437 172.179 174.600 0.026 0.000 1.096 167 S CA -1.868 56.344 58.200 0.019 0.000 1.095 167 S CB 0.591 63.798 63.200 0.011 0.000 1.007 167 S HN 0.219 nan 8.310 nan 0.000 0.474 168 P HA 0.252 nan 4.420 nan 0.000 0.272 168 P C -0.723 176.586 177.300 0.015 0.000 1.230 168 P CA -0.424 62.699 63.100 0.038 0.000 0.788 168 P CB 0.542 32.267 31.700 0.043 0.000 0.949 169 R N 1.907 122.410 120.500 0.005 0.000 2.539 169 R HA 0.145 4.481 4.340 -0.006 0.000 0.275 169 R C -1.493 174.792 176.300 -0.025 0.000 1.077 169 R CA -1.306 54.783 56.100 -0.018 0.000 1.097 169 R CB -0.309 29.966 30.300 -0.040 0.000 1.018 169 R HN 0.365 nan 8.270 nan 0.000 0.483 170 P HA -0.063 nan 4.420 nan 0.000 0.220 170 P C -0.132 177.145 177.300 -0.038 0.000 1.148 170 P CA 1.160 64.245 63.100 -0.026 0.000 0.803 170 P CB 0.453 32.140 31.700 -0.022 0.000 0.782 171 S N -0.877 114.790 115.700 -0.055 0.000 2.545 171 S HA 0.345 4.811 4.470 -0.006 0.000 0.259 171 S C -0.772 173.763 174.600 -0.109 0.000 1.092 171 S CA -0.580 57.576 58.200 -0.073 0.000 1.054 171 S CB -0.131 63.037 63.200 -0.054 0.000 1.146 171 S HN -0.164 nan 8.310 nan 0.000 0.447 172 I N 5.092 125.555 120.570 -0.178 0.000 2.496 172 I HA 0.267 4.433 4.170 -0.006 0.000 0.285 172 I C -2.066 173.921 176.117 -0.218 0.000 1.080 172 I CA -2.078 59.064 61.300 -0.263 0.000 1.404 172 I CB 0.879 38.543 38.000 -0.559 0.000 1.403 172 I HN 0.351 nan 8.210 nan 0.000 0.539 173 P HA -0.045 nan 4.420 nan 0.000 0.261 173 P C -0.595 176.657 177.300 -0.080 0.000 1.183 173 P CA -0.058 62.987 63.100 -0.092 0.000 0.761 173 P CB 0.420 32.084 31.700 -0.061 0.000 0.785 174 A N 3.874 126.676 122.820 -0.031 0.000 2.515 174 A HA 0.438 4.754 4.320 -0.006 0.000 0.263 174 A C 1.532 179.132 177.584 0.025 0.000 1.096 174 A CA 0.968 53.019 52.037 0.023 0.000 0.769 174 A CB -1.173 17.841 19.000 0.022 0.000 1.040 174 A HN 0.818 nan 8.150 nan 0.000 0.505 175 G N 1.707 110.537 108.800 0.050 0.000 2.428 175 G HA2 -0.155 3.802 3.960 -0.006 0.000 0.199 175 G HA3 -0.155 3.802 3.960 -0.006 0.000 0.199 175 G C 0.628 175.555 174.900 0.044 0.000 1.005 175 G CA 0.112 45.233 45.100 0.035 0.000 0.671 175 G HN 1.084 nan 8.290 nan 0.000 0.485 176 S N -0.165 115.562 115.700 0.045 0.000 2.550 176 S HA 0.397 4.863 4.470 -0.006 0.000 0.285 176 S C 0.302 174.968 174.600 0.109 0.000 1.326 176 S CA 0.543 58.767 58.200 0.040 0.000 1.037 176 S CB 1.661 64.830 63.200 -0.051 0.000 0.838 176 S HN 0.877 nan 8.310 nan 0.000 0.519 177 V N 1.573 121.506 119.914 0.032 0.000 2.604 177 V HA 0.809 4.926 4.120 -0.006 0.000 0.305 177 V C 0.553 176.689 176.094 0.070 0.000 1.043 177 V CA -0.283 62.027 62.300 0.017 0.000 0.888 177 V CB 1.818 33.512 31.823 -0.214 0.000 0.995 177 V HN 1.007 nan 8.190 nan 0.000 0.429 178 G N 3.690 112.651 108.800 0.269 0.000 2.694 178 G HA2 0.823 4.779 3.960 -0.006 0.000 0.290 178 G HA3 0.823 4.779 3.960 -0.006 0.000 0.290 178 G C -1.690 173.459 174.900 0.415 0.000 1.386 178 G CA -0.605 44.760 45.100 0.442 0.000 0.872 178 G HN 0.565 nan 8.290 nan 0.000 0.475 179 I N 0.185 120.862 120.570 0.177 0.000 2.608 179 I HA 0.665 4.831 4.170 -0.006 0.000 0.295 179 I C -0.139 175.699 176.117 -0.464 0.000 1.049 179 I CA -0.985 60.242 61.300 -0.122 0.000 1.063 179 I CB 2.516 40.477 38.000 -0.064 0.000 1.248 179 I HN 0.656 nan 8.210 nan 0.000 0.424 180 A N 4.300 126.664 122.820 -0.761 0.000 2.530 180 A HA 0.719 5.035 4.320 -0.006 0.000 0.279 180 A C 0.280 177.638 177.584 -0.377 0.000 1.109 180 A CA 0.135 51.707 52.037 -0.775 0.000 0.763 180 A CB 0.786 18.834 19.000 -1.585 0.000 1.257 180 A HN 1.157 nan 8.150 nan 0.000 0.424 181 G N 0.204 108.882 108.800 -0.203 0.000 2.675 181 G HA2 0.001 3.958 3.960 -0.006 0.000 0.312 181 G HA3 0.001 3.958 3.960 -0.006 0.000 0.312 181 G C 1.082 175.948 174.900 -0.057 0.000 1.186 181 G CA 1.521 46.563 45.100 -0.097 0.000 0.965 181 G HN 2.258 nan 8.290 nan 0.000 0.548 182 L N 0.565 121.775 121.223 -0.022 0.000 2.965 182 L HA 0.698 5.034 4.340 -0.006 0.000 0.254 182 L C 0.920 177.835 176.870 0.075 0.000 1.220 182 L CA 0.963 55.821 54.840 0.031 0.000 1.023 182 L CB -0.246 41.839 42.059 0.042 0.000 1.355 182 L HN 0.646 nan 8.230 nan 0.000 0.545 183 Q N 0.045 119.854 119.800 0.015 0.000 2.257 183 Q HA 0.704 5.040 4.340 -0.006 0.000 0.262 183 Q C -0.701 175.349 176.000 0.083 0.000 0.997 183 Q CA -0.205 55.649 55.803 0.084 0.000 0.873 183 Q CB 2.383 31.109 28.738 -0.020 0.000 1.312 183 Q HN 0.399 nan 8.270 nan 0.000 0.450 184 T N -0.631 114.097 114.554 0.290 0.000 2.883 184 T HA 0.841 5.188 4.350 -0.006 0.000 0.296 184 T C -0.895 174.101 174.700 0.493 0.000 1.117 184 T CA -0.163 62.152 62.100 0.358 0.000 1.006 184 T CB 1.799 70.870 68.868 0.337 0.000 1.191 184 T HN 0.784 nan 8.240 nan 0.000 0.508 185 G N 0.243 109.331 108.800 0.479 0.000 2.488 185 G HA2 0.580 4.537 3.960 -0.006 0.000 0.301 185 G HA3 0.580 4.537 3.960 -0.006 0.000 0.301 185 G C -2.103 172.773 174.900 -0.042 0.000 1.339 185 G CA -0.410 44.770 45.100 0.133 0.000 0.803 185 G HN 0.934 nan 8.290 nan 0.000 0.482 186 V N -0.024 119.617 119.914 -0.455 0.000 2.655 186 V HA 0.345 4.461 4.120 -0.006 0.000 0.301 186 V C -1.480 174.297 176.094 -0.529 0.000 1.082 186 V CA -0.863 61.269 62.300 -0.281 0.000 0.899 186 V CB 1.445 33.200 31.823 -0.115 0.000 1.014 186 V HN 0.699 nan 8.190 nan 0.000 0.429 187 Y N 5.851 125.990 120.300 -0.267 0.000 2.486 187 Y HA 0.251 4.799 4.550 -0.005 0.000 0.348 187 Y C -1.431 174.377 175.900 -0.153 0.000 1.000 187 Y CA -1.445 56.551 58.100 -0.173 0.000 1.253 187 Y CB 1.239 39.678 38.460 -0.035 0.000 1.140 187 Y HN 0.502 nan 8.280 nan 0.000 0.526 188 P HA -0.115 nan 4.420 nan 0.000 0.216 188 P C 0.394 177.705 177.300 0.019 0.000 1.153 188 P CA 1.327 64.395 63.100 -0.054 0.000 0.844 188 P CB 0.360 31.998 31.700 -0.103 0.000 0.787 189 I N -1.642 118.969 120.570 0.068 0.000 2.693 189 I HA 0.569 4.735 4.170 -0.006 0.000 0.303 189 I C 0.581 176.750 176.117 0.086 0.000 1.025 189 I CA -1.376 59.960 61.300 0.060 0.000 1.086 189 I CB 1.056 39.083 38.000 0.044 0.000 1.268 189 I HN -0.139 nan 8.210 nan 0.000 0.440 190 S N 2.656 118.375 115.700 0.031 0.000 2.573 190 S HA 0.714 5.180 4.470 -0.006 0.000 0.277 190 S C 0.130 174.732 174.600 0.003 0.000 1.346 190 S CA 0.939 59.135 58.200 -0.007 0.000 1.034 190 S CB 0.081 63.266 63.200 -0.025 0.000 0.879 190 S HN 2.722 nan 8.310 nan 0.000 0.528 191 T N 3.178 117.709 114.554 -0.039 0.000 2.983 191 T HA 0.548 4.894 4.350 -0.006 0.000 0.357 191 T C -3.289 171.367 174.700 -0.073 0.000 1.830 191 T CA -1.157 60.930 62.100 -0.021 0.000 1.080 191 T CB 0.639 69.535 68.868 0.048 0.000 1.675 191 T HN 0.444 nan 8.240 nan 0.000 0.497 192 P HA 0.616 nan 4.420 nan 0.000 0.274 192 P C 0.266 177.544 177.300 -0.036 0.000 1.256 192 P CA 0.386 63.458 63.100 -0.045 0.000 0.795 192 P CB 1.066 32.756 31.700 -0.017 0.000 1.038 193 G N -1.732 107.063 108.800 -0.010 0.000 2.343 193 G HA2 0.361 4.318 3.960 -0.006 0.000 0.298 193 G HA3 0.361 4.318 3.960 -0.006 0.000 0.298 193 G C -0.156 174.814 174.900 0.118 0.000 1.644 193 G CA -0.223 44.918 45.100 0.068 0.000 0.958 193 G HN 0.554 nan 8.290 nan 0.000 0.702 194 G N -0.504 108.421 108.800 0.208 0.000 3.591 194 G HA2 0.400 4.357 3.960 -0.006 0.000 0.282 194 G HA3 0.400 4.357 3.960 -0.006 0.000 0.282 194 G C 0.046 175.122 174.900 0.292 0.000 1.238 194 G CA -0.489 44.725 45.100 0.190 0.000 0.993 194 G HN 0.455 nan 8.290 nan 0.000 0.542 195 W N 0.225 121.580 121.300 0.092 0.000 2.190 195 W HA 0.437 5.092 4.660 -0.008 0.000 0.330 195 W C 0.525 177.090 176.519 0.077 0.000 1.299 195 W CA -0.726 56.700 57.345 0.134 0.000 1.215 195 W CB 0.756 30.382 29.460 0.276 0.000 1.147 195 W HN 0.030 nan 8.180 nan 0.000 0.563 196 Q N 2.591 122.498 119.800 0.179 0.000 2.324 196 Q HA 0.257 4.594 4.340 -0.006 0.000 0.257 196 Q C -0.577 175.495 176.000 0.119 0.000 1.080 196 Q CA 0.229 56.090 55.803 0.097 0.000 0.907 196 Q CB 0.027 28.778 28.738 0.022 0.000 1.274 196 Q HN 0.301 nan 8.270 nan 0.000 0.434 197 L N 5.609 126.888 121.223 0.094 0.000 2.290 197 L HA 0.289 4.625 4.340 -0.006 0.000 0.284 197 L C 0.954 177.832 176.870 0.013 0.000 1.078 197 L CA -0.144 54.735 54.840 0.065 0.000 0.815 197 L CB 0.634 42.710 42.059 0.028 0.000 1.162 197 L HN 0.774 nan 8.230 nan 0.000 0.435 198 I N -0.773 119.773 120.570 -0.039 0.000 4.240 198 I HA 0.596 4.762 4.170 -0.006 0.000 0.331 198 I C 0.409 176.440 176.117 -0.143 0.000 1.381 198 I CA -0.173 61.091 61.300 -0.061 0.000 1.136 198 I CB 0.891 38.837 38.000 -0.090 0.000 1.137 198 I HN 0.633 nan 8.210 nan 0.000 0.411 199 G N 1.368 110.056 108.800 -0.187 0.000 2.336 199 G HA2 0.228 4.184 3.960 -0.006 0.000 0.300 199 G HA3 0.228 4.184 3.960 -0.006 0.000 0.300 199 G C -2.178 172.590 174.900 -0.221 0.000 1.375 199 G CA -0.874 44.048 45.100 -0.297 0.000 0.885 199 G HN 0.174 nan 8.290 nan 0.000 0.599 200 K N -0.348 119.934 120.400 -0.195 0.000 2.468 200 K HA 0.681 4.997 4.320 -0.006 0.000 0.252 200 K C -0.917 175.612 176.600 -0.119 0.000 0.932 200 K CA -0.570 55.678 56.287 -0.064 0.000 0.794 200 K CB 2.347 34.941 32.500 0.157 0.000 1.241 200 K HN 0.651 nan 8.250 nan 0.000 0.428 201 T N 2.640 117.167 114.554 -0.046 0.000 2.875 201 T HA 0.391 4.738 4.350 -0.006 0.000 0.284 201 T C -1.911 172.781 174.700 -0.013 0.000 0.995 201 T CA -1.895 60.191 62.100 -0.023 0.000 1.060 201 T CB 1.024 69.906 68.868 0.023 0.000 0.967 201 T HN 0.412 nan 8.240 nan 0.000 0.476 202 P HA 0.256 nan 4.420 nan 0.000 0.256 202 P C -0.233 177.063 177.300 -0.006 0.000 1.384 202 P CA -0.044 63.051 63.100 -0.007 0.000 0.879 202 P CB 0.088 31.778 31.700 -0.016 0.000 1.403 203 L N 0.465 121.683 121.223 -0.009 0.000 2.307 203 L HA 0.521 4.857 4.340 -0.006 0.000 0.282 203 L C 0.691 177.550 176.870 -0.019 0.000 1.051 203 L CA -1.170 53.660 54.840 -0.016 0.000 0.804 203 L CB 1.445 43.491 42.059 -0.023 0.000 1.197 203 L HN -0.086 nan 8.230 nan 0.000 0.431 204 A N 4.418 127.226 122.820 -0.019 0.000 2.515 204 A HA 0.267 4.583 4.320 -0.006 0.000 0.263 204 A C 0.814 178.377 177.584 -0.035 0.000 1.096 204 A CA 0.013 52.037 52.037 -0.022 0.000 0.769 204 A CB 0.020 19.009 19.000 -0.019 0.000 1.040 204 A HN 0.841 nan 8.150 nan 0.000 0.505 205 L N 2.397 123.594 121.223 -0.042 0.000 2.500 205 L HA 0.191 4.527 4.340 -0.006 0.000 0.219 205 L C 1.641 178.476 176.870 -0.060 0.000 1.057 205 L CA 0.390 55.192 54.840 -0.063 0.000 0.854 205 L CB -0.923 41.084 42.059 -0.088 0.000 1.078 205 L HN 0.695 nan 8.230 nan 0.000 0.480 217 R N 2.180 122.645 120.500 -0.058 0.000 2.598 217 R HA 0.925 5.261 4.340 -0.006 0.000 0.279 217 R C 0.439 176.727 176.300 -0.019 0.000 0.984 217 R CA 0.227 56.306 56.100 -0.036 0.000 0.999 217 R CB 1.312 31.598 30.300 -0.023 0.000 1.114 217 R HN 0.769 nan 8.270 nan 0.000 0.493 218 A N -0.180 122.642 122.820 0.003 0.000 2.583 218 A HA 0.431 4.748 4.320 -0.006 0.000 0.231 218 A C 1.875 179.482 177.584 0.039 0.000 1.065 218 A CA 1.233 53.292 52.037 0.037 0.000 0.760 218 A CB -0.625 18.408 19.000 0.056 0.000 1.001 218 A HN 2.635 nan 8.150 nan 0.000 0.509 219 G N 1.152 109.993 108.800 0.067 0.000 2.245 219 G HA2 -0.253 3.703 3.960 -0.006 0.000 0.264 219 G HA3 -0.253 3.703 3.960 -0.006 0.000 0.264 219 G C 0.056 174.979 174.900 0.037 0.000 0.985 219 G CA 0.742 45.876 45.100 0.057 0.000 0.625 219 G HN 0.952 nan 8.290 nan 0.000 0.536 220 D N 0.518 120.929 120.400 0.019 0.000 2.368 220 D HA 0.464 5.100 4.640 -0.006 0.000 0.240 220 D C 0.812 177.115 176.300 0.005 0.000 1.169 220 D CA 0.076 54.075 54.000 -0.003 0.000 0.906 220 D CB 0.564 41.346 40.800 -0.029 0.000 1.187 220 D HN 0.109 nan 8.370 nan 0.000 0.435 221 I N 1.514 122.078 120.570 -0.010 0.000 2.362 221 I HA 0.235 4.402 4.170 -0.006 0.000 0.289 221 I C -0.120 175.971 176.117 -0.043 0.000 0.994 221 I CA -0.739 60.560 61.300 -0.003 0.000 1.158 221 I CB 1.088 39.086 38.000 -0.002 0.000 1.315 221 I HN 0.006 nan 8.210 nan 0.000 0.451 222 V N 7.062 126.948 119.914 -0.047 0.000 2.483 222 V HA 0.500 4.616 4.120 -0.006 0.000 0.295 222 V C 0.154 176.150 176.094 -0.163 0.000 1.035 222 V CA -0.710 61.472 62.300 -0.198 0.000 0.896 222 V CB 2.009 33.597 31.823 -0.390 0.000 0.986 222 V HN 0.540 nan 8.190 nan 0.000 0.447 223 K N 3.444 123.696 120.400 -0.246 0.000 2.378 223 K HA 0.520 4.836 4.320 -0.006 0.000 0.252 223 K C -1.346 175.124 176.600 -0.218 0.000 0.931 223 K CA -0.441 55.766 56.287 -0.133 0.000 0.794 223 K CB 1.891 34.369 32.500 -0.037 0.000 1.181 223 K HN 0.435 nan 8.250 nan 0.000 0.425 224 F N 2.362 122.346 119.950 0.056 0.000 2.329 224 F HA 0.264 4.788 4.527 -0.006 0.000 0.362 224 F C 0.875 176.739 175.800 0.106 0.000 1.113 224 F CA -0.902 57.138 58.000 0.067 0.000 1.212 224 F CB 0.471 39.507 39.000 0.061 0.000 1.509 224 F HN 0.284 nan 8.300 nan 0.000 0.546 225 V N 2.709 122.756 119.914 0.221 0.000 2.529 225 V HA 0.495 4.612 4.120 -0.006 0.000 0.292 225 V C 0.696 176.918 176.094 0.212 0.000 1.028 225 V CA -0.367 62.030 62.300 0.162 0.000 1.074 225 V CB -0.410 31.465 31.823 0.088 0.000 0.958 225 V HN 0.719 nan 8.190 nan 0.000 0.481 226 R N 5.166 125.771 120.500 0.174 0.000 2.491 226 R HA 0.696 5.032 4.340 -0.006 0.000 0.283 226 R C -0.126 176.236 176.300 0.102 0.000 1.072 226 R CA 0.546 56.752 56.100 0.176 0.000 1.048 226 R CB 0.088 30.423 30.300 0.059 0.000 0.983 226 R HN 1.888 nan 8.270 nan 0.000 0.450 227 I N -2.520 118.098 120.570 0.081 0.000 2.865 227 I HA 0.835 5.001 4.170 -0.006 0.000 0.302 227 I C 0.420 176.526 176.117 -0.018 0.000 1.140 227 I CA -0.926 60.385 61.300 0.018 0.000 1.021 227 I CB 2.309 40.307 38.000 -0.004 0.000 1.233 227 I HN 0.760 nan 8.210 nan 0.000 0.427 228 S N 2.161 117.849 115.700 -0.019 0.000 2.608 228 S HA 0.485 4.951 4.470 -0.006 0.000 0.261 228 S C 1.169 175.730 174.600 -0.065 0.000 1.314 228 S CA 0.296 58.481 58.200 -0.024 0.000 0.992 228 S CB 0.339 63.539 63.200 -0.001 0.000 0.935 228 S HN 0.955 nan 8.310 nan 0.000 0.564 229 E N 0.198 120.374 120.200 -0.040 0.000 2.265 229 E HA -0.003 4.343 4.350 -0.006 0.000 0.196 229 E C 2.117 178.732 176.600 0.025 0.000 0.996 229 E CA 2.029 58.423 56.400 -0.010 0.000 0.832 229 E CB -1.495 28.285 29.700 0.133 0.000 0.756 229 E HN 0.959 nan 8.360 nan 0.000 0.491 230 K N 1.093 121.504 120.400 0.018 0.000 2.288 230 K HA 0.005 4.321 4.320 -0.006 0.000 0.201 230 K C 1.048 177.653 176.600 0.009 0.000 1.048 230 K CA 1.118 57.418 56.287 0.021 0.000 0.956 230 K CB -0.304 32.207 32.500 0.019 0.000 0.746 230 K HN 0.554 nan 8.250 nan 0.000 0.461 231 D N 0.000 120.396 120.400 -0.007 0.000 6.856 231 D HA 0.000 4.636 4.640 -0.006 0.000 0.175 231 D CA 0.000 53.993 54.000 -0.011 0.000 0.868 231 D CB 0.000 40.791 40.800 -0.016 0.000 0.688 231 D HN 0.000 nan 8.370 nan 0.000 0.683