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 1cdi_1_A DATA FIRST_RESID 0 DATA SEQUENCE TKKVVLGKKG DTVELTcTAS QKKSIQFHWK NSNQIKILGN QGSFLTKGPS DATA SEQUENCE KLNDRADSRR SLWDQGNFPL IIKNLKIEDS DTYIcEVEDQ KEEVQLLVFG DATA SEQUENCE LTANSDTHLL QGQSLTLTLE SPPGSSPSVQ cRSPRGKNIQ GGKTLSVSQL DATA SEQUENCE ELQDSGTWTc TVLQNQKKVE FKIDIVVLA 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 0 T HA 0.000 nan 4.350 nan 0.000 0.228 0 T C 0.000 174.723 174.700 0.039 0.000 1.109 0 T CA 0.000 62.115 62.100 0.025 0.000 1.349 0 T CB 0.000 68.880 68.868 0.021 0.000 0.612 1 K N 2.773 123.197 120.400 0.040 0.000 2.166 1 K HA 0.009 4.329 4.320 0.000 0.000 0.258 1 K C -0.050 176.582 176.600 0.054 0.000 1.207 1 K CA 0.543 56.860 56.287 0.049 0.000 1.227 1 K CB -0.088 32.437 32.500 0.041 0.000 0.872 1 K HN 0.502 nan 8.250 nan 0.000 0.426 2 K N 3.425 123.867 120.400 0.069 0.000 2.259 2 K HA 0.398 4.718 4.320 0.000 0.000 0.252 2 K C -1.296 175.355 176.600 0.085 0.000 0.936 2 K CA -0.938 55.392 56.287 0.072 0.000 0.810 2 K CB 1.366 33.914 32.500 0.080 0.000 1.143 2 K HN 0.282 nan 8.250 nan 0.000 0.427 3 V N 2.650 122.611 119.914 0.078 0.000 2.864 3 V HA 0.549 4.669 4.120 0.000 0.000 0.314 3 V C -0.837 175.304 176.094 0.078 0.000 1.073 3 V CA -0.955 61.396 62.300 0.085 0.000 0.956 3 V CB 2.025 33.898 31.823 0.084 0.000 1.023 3 V HN 0.570 nan 8.190 nan 0.000 0.435 4 V N 3.824 123.785 119.914 0.078 0.000 2.686 4 V HA 0.499 4.619 4.120 0.000 0.000 0.306 4 V C -1.111 175.022 176.094 0.066 0.000 1.065 4 V CA -0.443 61.892 62.300 0.057 0.000 0.894 4 V CB 1.876 33.718 31.823 0.032 0.000 1.004 4 V HN 0.616 nan 8.190 nan 0.000 0.424 5 L N 4.071 125.345 121.223 0.084 0.000 2.296 5 L HA 0.889 5.229 4.340 0.000 0.000 0.286 5 L C 0.646 177.567 176.870 0.086 0.000 1.023 5 L CA 0.568 55.492 54.840 0.141 0.000 0.812 5 L CB 1.643 43.848 42.059 0.244 0.000 1.223 5 L HN 0.780 nan 8.230 nan 0.000 0.421 6 G N 2.273 111.104 108.800 0.051 0.000 2.932 6 G HA2 0.730 4.690 3.960 0.000 0.000 0.283 6 G HA3 0.730 4.690 3.960 0.000 0.000 0.283 6 G C -1.233 173.691 174.900 0.040 0.000 1.336 6 G CA -0.643 44.461 45.100 0.006 0.000 1.056 6 G HN 0.428 nan 8.290 nan 0.000 0.522 7 K N 0.173 120.569 120.400 -0.007 0.000 2.378 7 K HA 0.313 4.633 4.320 0.000 0.000 0.252 7 K C -0.562 176.065 176.600 0.044 0.000 0.931 7 K CA -0.823 55.475 56.287 0.018 0.000 0.794 7 K CB 2.828 35.234 32.500 -0.156 0.000 1.181 7 K HN 0.409 nan 8.250 nan 0.000 0.425 8 K N 1.455 121.924 120.400 0.116 0.000 2.402 8 K HA -0.054 4.266 4.320 0.000 0.000 0.279 8 K C 0.602 177.236 176.600 0.058 0.000 1.082 8 K CA 1.420 57.757 56.287 0.083 0.000 1.080 8 K CB -0.276 32.290 32.500 0.110 0.000 0.899 8 K HN 0.863 nan 8.250 nan 0.000 0.469 9 G N 3.601 112.416 108.800 0.025 0.000 2.475 9 G HA2 -0.296 3.664 3.960 0.000 0.000 0.209 9 G HA3 -0.296 3.664 3.960 0.000 0.000 0.209 9 G C 0.167 175.066 174.900 -0.002 0.000 1.127 9 G CA 0.064 45.173 45.100 0.014 0.000 0.681 9 G HN 0.747 nan 8.290 nan 0.000 0.517 10 D N 1.160 121.555 120.400 -0.008 0.000 2.341 10 D HA 0.479 5.119 4.640 0.000 0.000 0.235 10 D C 0.532 176.812 176.300 -0.034 0.000 1.265 10 D CA 1.225 55.209 54.000 -0.027 0.000 0.888 10 D CB 0.492 41.266 40.800 -0.044 0.000 1.192 10 D HN 0.208 nan 8.370 nan 0.000 0.462 11 T N 0.861 115.390 114.554 -0.041 0.000 2.895 11 T HA 0.532 4.882 4.350 0.000 0.000 0.283 11 T C -0.948 173.715 174.700 -0.062 0.000 1.014 11 T CA -0.624 61.446 62.100 -0.050 0.000 1.037 11 T CB 1.514 70.356 68.868 -0.044 0.000 1.006 11 T HN 0.190 nan 8.240 nan 0.000 0.468 12 V N 1.908 121.774 119.914 -0.081 0.000 3.078 12 V HA 0.690 4.810 4.120 0.000 0.000 0.311 12 V C -1.309 174.716 176.094 -0.115 0.000 1.138 12 V CA -0.793 61.453 62.300 -0.090 0.000 1.007 12 V CB 2.280 34.046 31.823 -0.095 0.000 1.045 12 V HN 0.963 nan 8.190 nan 0.000 0.432 13 E N 3.409 123.549 120.200 -0.100 0.000 2.246 13 E HA 0.578 4.929 4.350 0.000 0.000 0.266 13 E C -2.034 174.514 176.600 -0.086 0.000 0.880 13 E CA -0.647 55.690 56.400 -0.106 0.000 0.762 13 E CB 1.790 31.453 29.700 -0.062 0.000 1.180 13 E HN 0.544 nan 8.360 nan 0.000 0.416 14 L N 3.370 124.513 121.223 -0.133 0.000 2.289 14 L HA 0.396 4.736 4.340 0.000 0.000 0.285 14 L C 0.012 176.963 176.870 0.135 0.000 1.049 14 L CA -0.330 54.497 54.840 -0.021 0.000 0.804 14 L CB 1.812 43.816 42.059 -0.092 0.000 1.195 14 L HN 0.540 nan 8.230 nan 0.000 0.428 15 T N 0.222 114.877 114.554 0.168 0.000 2.882 15 T HA 0.464 4.814 4.350 0.000 0.000 0.287 15 T C -0.489 174.357 174.700 0.243 0.000 0.992 15 T CA -0.559 61.644 62.100 0.172 0.000 1.076 15 T CB 1.173 70.089 68.868 0.080 0.000 0.961 15 T HN 0.687 nan 8.240 nan 0.000 0.490 16 c N 3.081 121.805 118.600 0.206 0.000 2.716 16 c HA 0.656 5.226 4.570 0.000 0.000 0.366 16 c C -0.532 173.566 174.090 0.013 0.000 1.073 16 c CA -0.265 56.139 56.329 0.125 0.000 1.260 16 c CB 0.264 42.837 42.510 0.106 0.000 1.755 16 c HN 0.971 nan 8.230 nan 0.000 0.475 17 T N 4.147 118.693 114.554 -0.013 0.000 2.841 17 T HA 0.672 5.022 4.350 0.000 0.000 0.283 17 T C 0.744 175.453 174.700 0.015 0.000 1.000 17 T CA 0.441 62.486 62.100 -0.091 0.000 0.977 17 T CB 1.884 70.712 68.868 -0.067 0.000 0.979 17 T HN 1.007 nan 8.240 nan 0.000 0.446 18 A N 1.912 124.755 122.820 0.038 0.000 1.974 18 A HA 0.481 4.801 4.320 0.000 0.000 0.219 18 A C 1.148 178.778 177.584 0.077 0.000 1.479 18 A CA 0.796 52.947 52.037 0.190 0.000 0.615 18 A CB -0.599 18.654 19.000 0.422 0.000 1.130 18 A HN 1.273 nan 8.150 nan 0.000 0.497 19 S N -0.883 114.848 115.700 0.052 0.000 3.305 19 S HA -0.131 4.339 4.470 0.000 0.000 0.279 19 S C 0.008 174.632 174.600 0.041 0.000 1.292 19 S CA 1.020 59.237 58.200 0.029 0.000 0.914 19 S CB -2.177 61.031 63.200 0.013 0.000 1.125 19 S HN 0.837 nan 8.310 nan 0.000 0.668 20 Q N 0.797 120.636 119.800 0.064 0.000 2.385 20 Q HA 0.575 4.915 4.340 0.000 0.000 0.262 20 Q C -0.023 176.014 176.000 0.063 0.000 1.050 20 Q CA -1.170 54.666 55.803 0.054 0.000 0.903 20 Q CB 0.815 29.582 28.738 0.049 0.000 1.325 20 Q HN 0.208 nan 8.270 nan 0.000 0.485 21 K N 1.057 121.487 120.400 0.051 0.000 2.510 21 K HA -0.213 4.107 4.320 0.000 0.000 0.272 21 K C 0.496 177.145 176.600 0.081 0.000 1.025 21 K CA 0.142 56.461 56.287 0.053 0.000 1.134 21 K CB 0.401 32.928 32.500 0.045 0.000 0.827 21 K HN 0.418 nan 8.250 nan 0.000 0.485 22 K N 1.462 121.907 120.400 0.076 0.000 2.107 22 K HA -0.107 4.213 4.320 0.000 0.000 0.211 22 K C 0.253 176.944 176.600 0.151 0.000 1.049 22 K CA 1.436 57.779 56.287 0.093 0.000 0.927 22 K CB 0.028 32.563 32.500 0.059 0.000 0.714 22 K HN 0.440 nan 8.250 nan 0.000 0.452 23 S N 0.843 116.634 115.700 0.151 0.000 2.577 23 S HA 0.427 4.897 4.470 0.000 0.000 0.294 23 S C 0.147 174.855 174.600 0.180 0.000 1.161 23 S CA -0.846 57.481 58.200 0.212 0.000 1.143 23 S CB 0.345 63.650 63.200 0.175 0.000 0.991 23 S HN 0.282 nan 8.310 nan 0.000 0.475 24 I N -0.369 120.322 120.570 0.202 0.000 3.516 24 I HA 0.689 4.859 4.170 0.000 0.000 0.302 24 I C -1.491 174.577 176.117 -0.082 0.000 1.143 24 I CA -1.541 59.791 61.300 0.053 0.000 1.003 24 I CB 1.432 39.448 38.000 0.027 0.000 1.347 24 I HN 0.123 nan 8.210 nan 0.000 0.486 25 Q N 2.066 121.770 119.800 -0.161 0.000 2.271 25 Q HA 0.587 4.927 4.340 0.000 0.000 0.258 25 Q C -0.885 174.904 176.000 -0.351 0.000 0.936 25 Q CA -0.221 55.428 55.803 -0.257 0.000 0.909 25 Q CB 1.376 29.986 28.738 -0.214 0.000 1.253 25 Q HN 0.547 nan 8.270 nan 0.000 0.440 26 F N -1.495 118.060 119.950 -0.658 0.000 2.654 26 F HA 0.853 5.380 4.527 0.000 0.000 0.334 26 F C -0.780 174.792 175.800 -0.380 0.000 1.078 26 F CA -0.993 56.636 58.000 -0.617 0.000 0.986 26 F CB 1.581 40.006 39.000 -0.958 0.000 1.362 26 F HN 0.415 nan 8.300 nan 0.000 0.498 27 H N -0.730 118.122 119.070 -0.364 0.000 3.046 27 H HA 0.378 4.934 4.556 0.000 0.000 0.361 27 H C -2.333 172.929 175.328 -0.109 0.000 1.235 27 H CA -1.619 54.267 56.048 -0.270 0.000 1.146 27 H CB 1.943 31.597 29.762 -0.181 0.000 1.859 27 H HN 0.865 nan 8.280 nan 0.000 0.548 28 W N 3.620 125.004 121.300 0.141 0.000 2.830 28 W HA 0.453 5.113 4.660 0.000 0.000 0.335 28 W C -0.688 175.820 176.519 -0.017 0.000 1.043 28 W CA -0.610 56.809 57.345 0.122 0.000 1.239 28 W CB 1.436 31.018 29.460 0.203 0.000 1.378 28 W HN 0.376 nan 8.180 nan 0.000 0.456 29 K N 1.591 122.151 120.400 0.267 0.000 2.469 29 K HA 0.582 4.902 4.320 0.000 0.000 0.254 29 K C -0.775 175.898 176.600 0.122 0.000 0.939 29 K CA -1.190 55.159 56.287 0.102 0.000 0.812 29 K CB 1.856 34.333 32.500 -0.038 0.000 1.301 29 K HN 0.437 nan 8.250 nan 0.000 0.433 30 N N -0.030 118.669 118.700 -0.001 0.000 2.518 30 N HA 0.007 4.747 4.740 0.000 0.000 0.283 30 N C 0.622 176.052 175.510 -0.133 0.000 1.119 30 N CA -0.368 52.565 53.050 -0.194 0.000 0.983 30 N CB 1.869 40.171 38.487 -0.309 0.000 1.139 30 N HN 0.656 nan 8.380 nan 0.000 0.465 31 S N 1.730 117.339 115.700 -0.150 0.000 2.409 31 S HA -0.326 4.144 4.470 0.000 0.000 0.237 31 S C 1.276 175.831 174.600 -0.075 0.000 1.060 31 S CA 1.788 59.936 58.200 -0.088 0.000 1.052 31 S CB -0.782 62.368 63.200 -0.082 0.000 0.871 31 S HN 0.782 nan 8.310 nan 0.000 0.465 32 N N 1.158 119.801 118.700 -0.095 0.000 2.668 32 N HA -0.034 4.706 4.740 0.000 0.000 0.201 32 N C 0.921 176.396 175.510 -0.058 0.000 1.408 32 N CA 0.489 53.496 53.050 -0.071 0.000 0.905 32 N CB -0.482 37.958 38.487 -0.079 0.000 1.093 32 N HN 0.325 nan 8.380 nan 0.000 0.453 33 Q N -1.529 118.237 119.800 -0.057 0.000 2.053 33 Q HA -0.269 4.072 4.340 0.000 0.000 0.165 33 Q C -0.278 175.686 176.000 -0.060 0.000 0.626 33 Q CA 1.521 57.293 55.803 -0.052 0.000 1.516 33 Q CB -1.609 27.104 28.738 -0.042 0.000 1.713 33 Q HN 0.673 nan 8.270 nan 0.000 0.786 34 I N 2.078 122.614 120.570 -0.058 0.000 2.556 34 I HA 0.109 4.279 4.170 0.000 0.000 0.284 34 I C 0.857 176.934 176.117 -0.066 0.000 1.114 34 I CA -0.120 61.144 61.300 -0.059 0.000 1.418 34 I CB 0.413 38.389 38.000 -0.040 0.000 1.394 34 I HN -0.009 nan 8.210 nan 0.000 0.552 35 K N 4.787 125.119 120.400 -0.114 0.000 2.168 35 K HA 0.382 4.702 4.320 0.000 0.000 0.258 35 K C -0.324 176.255 176.600 -0.036 0.000 1.010 35 K CA -0.274 55.922 56.287 -0.151 0.000 0.929 35 K CB 1.346 33.601 32.500 -0.407 0.000 0.998 35 K HN 0.541 nan 8.250 nan 0.000 0.479 36 I N 0.497 121.086 120.570 0.032 0.000 3.812 36 I HA 0.175 4.345 4.170 0.000 0.000 0.292 36 I C -0.347 175.828 176.117 0.097 0.000 1.206 36 I CA 0.058 61.403 61.300 0.075 0.000 1.370 36 I CB -0.026 38.036 38.000 0.104 0.000 1.328 36 I HN 0.736 nan 8.210 nan 0.000 0.453 37 L N -1.695 119.623 121.223 0.158 0.000 2.671 37 L HA 1.015 5.356 4.340 0.000 0.000 0.259 37 L C -0.683 176.328 176.870 0.234 0.000 1.021 37 L CA -0.858 54.093 54.840 0.186 0.000 0.871 37 L CB 1.399 43.574 42.059 0.193 0.000 1.472 37 L HN 0.033 nan 8.230 nan 0.000 0.410 38 G N 0.363 109.123 108.800 -0.066 0.000 2.523 38 G HA2 0.444 4.404 3.960 0.000 0.000 0.291 38 G HA3 0.444 4.404 3.960 0.000 0.000 0.291 38 G C -2.037 172.469 174.900 -0.656 0.000 1.450 38 G CA -0.527 44.147 45.100 -0.709 0.000 0.790 38 G HN 1.116 nan 8.290 nan 0.000 0.496 39 N N 1.023 119.172 118.700 -0.918 0.000 2.485 39 N HA 0.269 5.009 4.740 0.000 0.000 0.243 39 N C -0.785 174.609 175.510 -0.194 0.000 0.987 39 N CA -0.597 52.217 53.050 -0.394 0.000 0.940 39 N CB 1.851 40.095 38.487 -0.405 0.000 1.122 39 N HN 0.234 nan 8.380 nan 0.000 0.509 40 Q N 1.782 121.582 119.800 -0.000 0.000 2.314 40 Q HA 0.350 4.690 4.340 0.000 0.000 0.257 40 Q C 1.275 177.483 176.000 0.346 0.000 0.975 40 Q CA 0.572 56.414 55.803 0.065 0.000 0.933 40 Q CB 0.774 29.513 28.738 0.002 0.000 1.195 40 Q HN 0.939 nan 8.270 nan 0.000 0.426 41 G N 3.296 112.222 108.800 0.211 0.000 2.815 41 G HA2 -0.333 3.628 3.960 0.000 0.000 0.326 41 G HA3 -0.333 3.628 3.960 0.000 0.000 0.326 41 G C 0.394 175.375 174.900 0.134 0.000 1.191 41 G CA 0.578 45.830 45.100 0.254 0.000 0.965 41 G HN 0.577 nan 8.290 nan 0.000 0.564 42 S N 0.668 116.367 115.700 -0.002 0.000 3.021 42 S HA 0.564 5.034 4.470 0.000 0.000 0.252 42 S C -0.692 173.840 174.600 -0.113 0.000 0.996 42 S CA -0.229 57.932 58.200 -0.065 0.000 1.084 42 S CB 0.318 63.417 63.200 -0.169 0.000 1.021 42 S HN 0.515 nan 8.310 nan 0.000 0.566 43 F N 1.254 121.290 119.950 0.142 0.000 2.495 43 F HA 0.666 5.193 4.527 0.000 0.000 0.327 43 F C -0.412 175.471 175.800 0.139 0.000 1.103 43 F CA -1.571 56.507 58.000 0.130 0.000 0.949 43 F CB 0.842 39.883 39.000 0.068 0.000 1.142 43 F HN -0.047 nan 8.300 nan 0.000 0.457 44 L N 3.141 124.593 121.223 0.382 0.000 2.257 44 L HA 0.600 4.941 4.340 0.000 0.000 0.290 44 L C -0.292 176.693 176.870 0.193 0.000 1.044 44 L CA 0.149 55.164 54.840 0.292 0.000 0.810 44 L CB 0.759 43.102 42.059 0.474 0.000 1.193 44 L HN 0.724 nan 8.230 nan 0.000 0.425 45 T N 3.616 118.230 114.554 0.101 0.000 2.829 45 T HA 0.475 4.825 4.350 0.000 0.000 0.282 45 T C -0.373 174.375 174.700 0.081 0.000 0.990 45 T CA -0.758 61.383 62.100 0.069 0.000 1.028 45 T CB 1.014 69.894 68.868 0.021 0.000 0.951 45 T HN 0.450 nan 8.240 nan 0.000 0.460 46 K N 2.246 122.691 120.400 0.075 0.000 2.478 46 K HA 0.479 4.800 4.320 0.000 0.000 0.236 46 K C 1.179 177.808 176.600 0.048 0.000 1.021 46 K CA -0.779 55.550 56.287 0.071 0.000 1.010 46 K CB 1.171 33.715 32.500 0.072 0.000 1.331 46 K HN 0.733 nan 8.250 nan 0.000 0.470 47 G N 3.473 112.301 108.800 0.046 0.000 2.199 47 G HA2 -0.040 3.920 3.960 0.000 0.000 0.207 47 G HA3 -0.040 3.920 3.960 0.000 0.000 0.207 47 G C -2.032 172.878 174.900 0.017 0.000 1.564 47 G CA 0.007 45.122 45.100 0.025 0.000 1.023 47 G HN 0.356 nan 8.290 nan 0.000 0.445 48 P HA 0.450 nan 4.420 nan 0.000 0.303 48 P C -1.052 176.253 177.300 0.008 0.000 1.350 48 P CA -0.418 62.685 63.100 0.006 0.000 0.880 48 P CB 1.857 33.556 31.700 -0.002 0.000 1.018 49 S N 1.664 117.372 115.700 0.013 0.000 2.680 49 S HA 0.189 4.659 4.470 0.000 0.000 0.284 49 S C 0.869 175.482 174.600 0.020 0.000 1.055 49 S CA -0.905 57.306 58.200 0.017 0.000 0.849 49 S CB 0.655 63.872 63.200 0.028 0.000 1.068 49 S HN 0.368 nan 8.310 nan 0.000 0.453 50 K N 1.437 121.849 120.400 0.020 0.000 2.113 50 K HA -0.093 4.227 4.320 0.000 0.000 0.208 50 K C 1.624 178.238 176.600 0.024 0.000 1.047 50 K CA 1.719 58.018 56.287 0.020 0.000 0.928 50 K CB -1.052 31.461 32.500 0.021 0.000 0.716 50 K HN 0.706 nan 8.250 nan 0.000 0.446 51 L N 0.957 122.201 121.223 0.034 0.000 2.418 51 L HA -0.010 4.330 4.340 0.000 0.000 0.218 51 L C 2.151 179.035 176.870 0.024 0.000 1.125 51 L CA 0.399 55.256 54.840 0.029 0.000 0.835 51 L CB -0.696 41.388 42.059 0.042 0.000 0.953 51 L HN 0.196 nan 8.230 nan 0.000 0.454 52 N N 1.289 120.006 118.700 0.028 0.000 2.112 52 N HA -0.302 4.438 4.740 0.000 0.000 0.200 52 N C 1.107 176.633 175.510 0.027 0.000 1.011 52 N CA 2.375 55.443 53.050 0.030 0.000 0.891 52 N CB -0.089 38.414 38.487 0.027 0.000 1.060 52 N HN 0.322 nan 8.380 nan 0.000 0.478 53 D N -1.389 119.023 120.400 0.021 0.000 2.348 53 D HA 0.004 4.644 4.640 0.000 0.000 0.216 53 D C 1.492 177.801 176.300 0.014 0.000 0.970 53 D CA 0.680 54.691 54.000 0.018 0.000 0.889 53 D CB 0.170 40.978 40.800 0.014 0.000 0.912 53 D HN 0.335 nan 8.370 nan 0.000 0.524 54 R N -0.426 120.080 120.500 0.011 0.000 2.394 54 R HA 0.401 4.741 4.340 0.000 0.000 0.220 54 R C 0.229 176.524 176.300 -0.009 0.000 0.887 54 R CA -0.092 56.008 56.100 0.000 0.000 1.034 54 R CB 0.928 31.225 30.300 -0.006 0.000 1.179 54 R HN 0.020 nan 8.270 nan 0.000 0.561 55 A N 0.993 123.811 122.820 -0.003 0.000 2.302 55 A HA 0.429 4.749 4.320 0.000 0.000 0.285 55 A C -0.584 177.009 177.584 0.015 0.000 1.105 55 A CA -0.107 51.919 52.037 -0.018 0.000 0.816 55 A CB 0.748 19.741 19.000 -0.012 0.000 1.067 55 A HN 0.018 nan 8.150 nan 0.000 0.489 56 D N -1.266 119.137 120.400 0.006 0.000 2.768 56 D HA 0.701 5.341 4.640 0.000 0.000 0.327 56 D C -1.037 175.333 176.300 0.116 0.000 1.302 56 D CA -0.062 53.982 54.000 0.073 0.000 0.897 56 D CB 2.157 42.985 40.800 0.047 0.000 1.420 56 D HN 0.506 nan 8.370 nan 0.000 0.494 57 S N -0.854 114.978 115.700 0.220 0.000 2.636 57 S HA 0.520 4.990 4.470 0.000 0.000 0.268 57 S C -1.612 173.131 174.600 0.239 0.000 1.159 57 S CA -0.584 57.835 58.200 0.365 0.000 0.815 57 S CB 1.716 65.371 63.200 0.759 0.000 1.130 57 S HN 0.324 nan 8.310 nan 0.000 0.471 58 R N 1.148 121.755 120.500 0.178 0.000 2.343 58 R HA 0.456 4.796 4.340 0.000 0.000 0.320 58 R C 1.261 177.069 176.300 -0.821 0.000 0.956 58 R CA -0.527 55.465 56.100 -0.180 0.000 0.836 58 R CB 0.759 30.979 30.300 -0.133 0.000 1.151 58 R HN 0.592 nan 8.270 nan 0.000 0.450 59 R N 0.876 120.756 120.500 -1.033 0.000 2.073 59 R HA -0.137 4.203 4.340 0.000 0.000 0.234 59 R C 1.679 177.317 176.300 -1.103 0.000 1.134 59 R CA 1.881 56.921 56.100 -1.767 0.000 0.952 59 R CB -0.288 29.503 30.300 -0.849 0.000 0.850 59 R HN 0.580 nan 8.270 nan 0.000 0.433 60 S N 1.601 116.954 115.700 -0.577 0.000 2.434 60 S HA -0.207 4.263 4.470 0.000 0.000 0.250 60 S C 1.784 176.248 174.600 -0.227 0.000 1.102 60 S CA 1.738 59.755 58.200 -0.306 0.000 1.104 60 S CB -0.324 62.748 63.200 -0.213 0.000 0.957 60 S HN 0.221 nan 8.310 nan 0.000 0.456 61 L N -0.537 120.540 121.223 -0.243 0.000 2.607 61 L HA 0.229 4.569 4.340 0.000 0.000 0.228 61 L C 1.480 178.384 176.870 0.057 0.000 1.123 61 L CA 0.014 54.803 54.840 -0.085 0.000 0.890 61 L CB -0.267 41.752 42.059 -0.067 0.000 1.103 61 L HN 0.299 nan 8.230 nan 0.000 0.468 62 W N 0.561 121.847 121.300 -0.022 0.000 2.424 62 W HA -0.142 4.519 4.660 0.000 0.000 0.264 62 W C 1.622 178.181 176.519 0.066 0.000 1.229 62 W CA 0.424 57.808 57.345 0.064 0.000 1.208 62 W CB -0.815 28.798 29.460 0.256 0.000 1.127 62 W HN 0.291 nan 8.180 nan 0.000 0.588 63 D N -0.587 119.939 120.400 0.209 0.000 2.347 63 D HA -0.082 4.558 4.640 0.000 0.000 0.215 63 D C 1.384 177.716 176.300 0.054 0.000 0.976 63 D CA 0.795 54.870 54.000 0.125 0.000 0.884 63 D CB -0.034 40.810 40.800 0.074 0.000 0.915 63 D HN 0.413 nan 8.370 nan 0.000 0.526 64 Q N -0.406 119.394 119.800 -0.000 0.000 2.247 64 Q HA 0.241 4.582 4.340 0.000 0.000 0.211 64 Q C 0.933 176.846 176.000 -0.144 0.000 0.861 64 Q CA 0.078 55.846 55.803 -0.058 0.000 0.949 64 Q CB 1.395 30.092 28.738 -0.069 0.000 1.115 64 Q HN 0.192 nan 8.270 nan 0.000 0.507 65 G N 1.911 110.585 108.800 -0.211 0.000 2.143 65 G HA2 -0.240 3.720 3.960 0.000 0.000 0.248 65 G HA3 -0.240 3.720 3.960 0.000 0.000 0.248 65 G C -0.364 173.725 174.900 -1.352 0.000 0.991 65 G CA -0.022 44.772 45.100 -0.509 0.000 0.689 65 G HN 0.287 nan 8.290 nan 0.000 0.522 66 N N 0.093 118.185 118.700 -1.012 0.000 2.426 66 N HA 0.627 5.367 4.740 0.000 0.000 0.257 66 N C -0.555 174.488 175.510 -0.779 0.000 1.002 66 N CA -0.213 52.378 53.050 -0.765 0.000 0.942 66 N CB 0.443 38.758 38.487 -0.286 0.000 1.112 66 N HN 0.167 nan 8.380 nan 0.000 0.499 67 F N 2.823 122.669 119.950 -0.173 0.000 2.449 67 F HA 0.421 4.948 4.527 0.000 0.000 0.344 67 F C -2.036 173.797 175.800 0.055 0.000 1.180 67 F CA -2.362 55.327 58.000 -0.517 0.000 1.209 67 F CB 0.582 38.604 39.000 -1.630 0.000 1.440 67 F HN 0.258 nan 8.300 nan 0.000 0.526 68 P HA 0.220 nan 4.420 nan 0.000 0.275 68 P C -0.886 176.504 177.300 0.150 0.000 1.270 68 P CA -0.346 62.908 63.100 0.257 0.000 0.791 68 P CB 1.784 33.558 31.700 0.124 0.000 1.089 69 L N 0.292 121.353 121.223 -0.271 0.000 2.491 69 L HA 0.482 4.822 4.340 0.000 0.000 0.267 69 L C -1.134 175.512 176.870 -0.374 0.000 0.971 69 L CA -0.306 54.143 54.840 -0.651 0.000 0.857 69 L CB 0.679 41.730 42.059 -1.681 0.000 1.226 69 L HN 0.174 nan 8.230 nan 0.000 0.408 70 I N 6.403 126.842 120.570 -0.219 0.000 2.355 70 I HA 0.414 4.584 4.170 0.000 0.000 0.288 70 I C -0.684 175.337 176.117 -0.159 0.000 0.999 70 I CA -0.387 60.824 61.300 -0.149 0.000 1.163 70 I CB 1.455 39.417 38.000 -0.064 0.000 1.316 70 I HN 0.507 nan 8.210 nan 0.000 0.454 71 I N 7.418 127.879 120.570 -0.181 0.000 2.354 71 I HA 0.293 4.463 4.170 0.000 0.000 0.286 71 I C -0.008 176.048 176.117 -0.101 0.000 1.007 71 I CA -0.530 60.677 61.300 -0.155 0.000 1.167 71 I CB 0.833 38.705 38.000 -0.214 0.000 1.320 71 I HN 0.471 nan 8.210 nan 0.000 0.458 72 K N 3.672 124.031 120.400 -0.067 0.000 2.098 72 K HA 0.339 4.659 4.320 0.000 0.000 0.244 72 K C 0.188 176.766 176.600 -0.036 0.000 1.014 72 K CA -1.011 55.249 56.287 -0.046 0.000 0.917 72 K CB 0.429 32.910 32.500 -0.031 0.000 1.072 72 K HN 0.524 nan 8.250 nan 0.000 0.477 73 N N 0.839 119.523 118.700 -0.027 0.000 2.652 73 N HA -0.209 4.531 4.740 0.000 0.000 0.281 73 N C -1.022 174.478 175.510 -0.016 0.000 1.084 73 N CA -0.053 52.987 53.050 -0.016 0.000 0.775 73 N CB -0.738 37.743 38.487 -0.010 0.000 0.923 73 N HN 0.435 nan 8.380 nan 0.000 0.558 74 L N 1.217 122.428 121.223 -0.021 0.000 2.485 74 L HA 0.094 4.434 4.340 0.000 0.000 0.275 74 L C 0.639 177.506 176.870 -0.006 0.000 1.207 74 L CA 0.321 55.149 54.840 -0.020 0.000 0.855 74 L CB 0.413 42.454 42.059 -0.030 0.000 1.114 74 L HN 0.308 nan 8.230 nan 0.000 0.485 75 K N 4.036 124.432 120.400 -0.007 0.000 2.259 75 K HA 0.331 4.651 4.320 0.000 0.000 0.252 75 K C 0.831 177.423 176.600 -0.013 0.000 0.936 75 K CA -0.682 55.604 56.287 -0.002 0.000 0.810 75 K CB 2.038 34.541 32.500 0.003 0.000 1.143 75 K HN 0.399 nan 8.250 nan 0.000 0.427 76 I N 1.571 122.131 120.570 -0.016 0.000 2.113 76 I HA -0.386 3.784 4.170 0.000 0.000 0.242 76 I C 2.075 178.163 176.117 -0.049 0.000 1.064 76 I CA 1.514 62.785 61.300 -0.048 0.000 1.320 76 I CB -0.342 37.641 38.000 -0.029 0.000 1.028 76 I HN 0.612 nan 8.210 nan 0.000 0.406 77 E N 1.015 121.202 120.200 -0.021 0.000 2.169 77 E HA -0.292 4.059 4.350 0.000 0.000 0.202 77 E C 1.229 177.833 176.600 0.006 0.000 1.016 77 E CA 1.780 58.173 56.400 -0.010 0.000 0.817 77 E CB -1.132 28.567 29.700 -0.002 0.000 0.736 77 E HN 0.601 nan 8.360 nan 0.000 0.462 78 D N 1.259 121.674 120.400 0.024 0.000 2.420 78 D HA -0.042 4.599 4.640 0.000 0.000 0.233 78 D C -0.067 176.320 176.300 0.144 0.000 1.017 78 D CA 0.427 54.482 54.000 0.091 0.000 0.951 78 D CB -0.199 40.650 40.800 0.081 0.000 0.877 78 D HN -0.005 nan 8.370 nan 0.000 0.528 79 S N 1.449 117.179 115.700 0.050 0.000 4.120 79 S HA 0.023 4.493 4.470 0.000 0.000 0.215 79 S C 0.151 174.768 174.600 0.028 0.000 1.347 79 S CA -0.142 58.080 58.200 0.036 0.000 0.889 79 S CB 0.384 63.546 63.200 -0.063 0.000 1.585 79 S HN 0.195 nan 8.310 nan 0.000 0.447 80 D N 0.667 121.102 120.400 0.057 0.000 2.650 80 D HA 0.379 5.019 4.640 0.000 0.000 0.255 80 D C -0.321 175.908 176.300 -0.117 0.000 1.135 80 D CA -0.449 53.445 54.000 -0.176 0.000 1.099 80 D CB 1.680 42.153 40.800 -0.546 0.000 1.273 80 D HN 0.117 nan 8.370 nan 0.000 0.628 81 T N 0.924 115.349 114.554 -0.215 0.000 2.767 81 T HA 0.426 4.776 4.350 0.000 0.000 0.284 81 T C -0.891 173.695 174.700 -0.189 0.000 0.973 81 T CA -0.171 61.897 62.100 -0.052 0.000 0.996 81 T CB 0.042 68.907 68.868 -0.004 0.000 0.927 81 T HN 0.113 nan 8.240 nan 0.000 0.456 82 Y N 2.401 122.787 120.300 0.142 0.000 2.446 82 Y HA 0.673 5.223 4.550 0.000 0.000 0.338 82 Y C 0.310 176.383 175.900 0.288 0.000 1.055 82 Y CA -1.279 56.970 58.100 0.250 0.000 1.101 82 Y CB 1.364 39.994 38.460 0.284 0.000 1.221 82 Y HN 0.416 nan 8.280 nan 0.000 0.460 83 I N 2.440 123.255 120.570 0.408 0.000 2.478 83 I HA 0.246 4.416 4.170 0.000 0.000 0.287 83 I C -1.046 174.954 176.117 -0.196 0.000 1.042 83 I CA -0.643 60.721 61.300 0.106 0.000 1.067 83 I CB 1.560 39.580 38.000 0.033 0.000 1.233 83 I HN 0.559 nan 8.210 nan 0.000 0.431 84 c N 5.562 123.756 118.600 -0.676 0.000 2.369 84 c HA 0.495 5.065 4.570 0.000 0.000 0.358 84 c C 0.105 173.923 174.090 -0.454 0.000 1.274 84 c CA 0.066 55.702 56.329 -1.155 0.000 1.935 84 c CB 0.386 41.920 42.510 -1.627 0.000 2.431 84 c HN 0.775 nan 8.230 nan 0.000 0.545 85 E N 3.210 123.211 120.200 -0.333 0.000 2.191 85 E HA 0.634 4.984 4.350 0.000 0.000 0.263 85 E C -1.417 175.099 176.600 -0.140 0.000 0.881 85 E CA -0.248 56.058 56.400 -0.156 0.000 0.757 85 E CB 1.621 31.282 29.700 -0.066 0.000 1.147 85 E HN 0.518 nan 8.360 nan 0.000 0.414 86 V N 5.421 125.263 119.914 -0.121 0.000 2.447 86 V HA 0.191 4.311 4.120 0.000 0.000 0.292 86 V C 0.583 176.625 176.094 -0.087 0.000 1.021 86 V CA -0.570 61.652 62.300 -0.129 0.000 0.850 86 V CB 1.264 33.043 31.823 -0.073 0.000 1.005 86 V HN 0.847 nan 8.190 nan 0.000 0.426 87 E N 2.597 122.736 120.200 -0.101 0.000 4.114 87 E HA -0.315 4.035 4.350 0.000 0.000 0.212 87 E C 0.960 177.529 176.600 -0.050 0.000 1.297 87 E CA 2.683 59.040 56.400 -0.071 0.000 2.157 87 E CB -0.442 29.228 29.700 -0.051 0.000 1.888 87 E HN 1.049 nan 8.360 nan 0.000 0.266 88 D N 0.360 120.738 120.400 -0.037 0.000 2.957 88 D HA 0.081 4.721 4.640 0.000 0.000 0.352 88 D C -0.396 175.890 176.300 -0.024 0.000 1.352 88 D CA -0.235 53.748 54.000 -0.028 0.000 0.831 88 D CB 0.178 40.967 40.800 -0.019 0.000 1.147 88 D HN 0.339 nan 8.370 nan 0.000 0.467 89 Q N -0.459 119.321 119.800 -0.033 0.000 2.647 89 Q HA 0.422 4.762 4.340 0.000 0.000 0.283 89 Q C -1.704 174.267 176.000 -0.048 0.000 0.943 89 Q CA -0.839 54.946 55.803 -0.030 0.000 0.813 89 Q CB 1.408 30.135 28.738 -0.018 0.000 1.477 89 Q HN -0.042 nan 8.270 nan 0.000 0.393 90 K N 0.554 120.927 120.400 -0.045 0.000 2.371 90 K HA 0.544 4.864 4.320 0.000 0.000 0.251 90 K C -1.338 175.228 176.600 -0.057 0.000 0.934 90 K CA -0.679 55.570 56.287 -0.064 0.000 0.798 90 K CB 2.400 34.873 32.500 -0.045 0.000 1.204 90 K HN 0.558 nan 8.250 nan 0.000 0.427 91 E N 1.770 121.914 120.200 -0.094 0.000 2.166 91 E HA 0.108 4.459 4.350 0.000 0.000 0.275 91 E C -1.386 175.203 176.600 -0.018 0.000 0.941 91 E CA -0.424 55.940 56.400 -0.059 0.000 0.784 91 E CB 1.258 30.896 29.700 -0.104 0.000 1.115 91 E HN 0.416 nan 8.360 nan 0.000 0.399 92 E N 4.062 124.284 120.200 0.036 0.000 2.101 92 E HA 0.337 4.687 4.350 0.000 0.000 0.260 92 E C -1.632 175.045 176.600 0.128 0.000 0.897 92 E CA -0.600 55.846 56.400 0.077 0.000 0.744 92 E CB 1.392 31.125 29.700 0.054 0.000 1.140 92 E HN 0.326 nan 8.360 nan 0.000 0.419 93 V N 4.642 124.685 119.914 0.216 0.000 2.487 93 V HA 0.375 4.495 4.120 0.000 0.000 0.298 93 V C -1.178 175.076 176.094 0.267 0.000 1.028 93 V CA -0.449 61.987 62.300 0.228 0.000 0.860 93 V CB 1.927 33.911 31.823 0.267 0.000 0.991 93 V HN 0.657 nan 8.190 nan 0.000 0.427 94 Q N 5.335 125.251 119.800 0.194 0.000 2.282 94 Q HA 0.562 4.903 4.340 0.000 0.000 0.260 94 Q C -1.002 175.086 176.000 0.148 0.000 0.964 94 Q CA -0.389 55.533 55.803 0.197 0.000 0.880 94 Q CB 2.429 31.244 28.738 0.128 0.000 1.286 94 Q HN 0.679 nan 8.270 nan 0.000 0.445 95 L N 3.316 124.636 121.223 0.161 0.000 2.295 95 L HA 0.456 4.796 4.340 0.000 0.000 0.285 95 L C -1.564 175.319 176.870 0.021 0.000 1.035 95 L CA -0.787 54.094 54.840 0.069 0.000 0.806 95 L CB 1.164 43.244 42.059 0.035 0.000 1.214 95 L HN 0.538 nan 8.230 nan 0.000 0.426 96 L N 6.053 127.250 121.223 -0.044 0.000 2.353 96 L HA 0.339 4.679 4.340 0.000 0.000 0.270 96 L C -0.204 176.354 176.870 -0.520 0.000 1.003 96 L CA -0.411 54.288 54.840 -0.235 0.000 0.862 96 L CB 1.583 43.600 42.059 -0.070 0.000 1.221 96 L HN 0.227 nan 8.230 nan 0.000 0.430 97 V N 5.340 124.956 119.914 -0.497 0.000 2.439 97 V HA 0.269 4.390 4.120 0.000 0.000 0.271 97 V C 0.080 175.840 176.094 -0.557 0.000 1.040 97 V CA -0.039 62.033 62.300 -0.380 0.000 1.002 97 V CB 0.247 31.971 31.823 -0.165 0.000 1.000 97 V HN 0.340 nan 8.190 nan 0.000 0.477 98 F N 2.566 122.603 119.950 0.145 0.000 2.523 98 F HA 0.862 5.390 4.527 0.000 0.000 0.329 98 F C 0.759 176.720 175.800 0.268 0.000 1.061 98 F CA -0.701 57.428 58.000 0.215 0.000 0.967 98 F CB 2.064 41.268 39.000 0.340 0.000 1.218 98 F HN 0.553 nan 8.300 nan 0.000 0.480 99 G N 0.696 109.731 108.800 0.391 0.000 2.619 99 G HA2 0.679 4.639 3.960 0.000 0.000 0.296 99 G HA3 0.679 4.639 3.960 0.000 0.000 0.296 99 G C -2.310 172.560 174.900 -0.050 0.000 1.334 99 G CA -0.808 44.427 45.100 0.225 0.000 0.934 99 G HN 0.777 nan 8.290 nan 0.000 0.476 100 L N 1.381 122.525 121.223 -0.132 0.000 2.666 100 L HA 0.451 4.791 4.340 0.000 0.000 0.258 100 L C -0.002 176.777 176.870 -0.151 0.000 0.991 100 L CA -0.558 54.085 54.840 -0.328 0.000 0.916 100 L CB 1.204 42.731 42.059 -0.886 0.000 1.199 100 L HN 0.703 nan 8.230 nan 0.000 0.439 101 T N 1.365 115.849 114.554 -0.117 0.000 2.816 101 T HA 0.696 5.046 4.350 0.000 0.000 0.282 101 T C 0.407 175.038 174.700 -0.116 0.000 0.993 101 T CA -0.128 61.920 62.100 -0.087 0.000 0.994 101 T CB 1.697 70.524 68.868 -0.068 0.000 1.025 101 T HN 0.732 nan 8.240 nan 0.000 0.529 102 A N 1.272 124.030 122.820 -0.103 0.000 3.317 102 A HA 0.378 4.698 4.320 0.000 0.000 0.307 102 A C 0.942 178.465 177.584 -0.102 0.000 1.003 102 A CA -0.778 51.184 52.037 -0.126 0.000 0.882 102 A CB -0.415 18.502 19.000 -0.139 0.000 1.136 102 A HN 0.707 nan 8.150 nan 0.000 0.488 103 N N 0.845 119.491 118.700 -0.090 0.000 2.717 103 N HA -0.132 4.608 4.740 0.000 0.000 0.197 103 N C 1.261 176.732 175.510 -0.064 0.000 1.215 103 N CA 1.513 54.523 53.050 -0.067 0.000 0.949 103 N CB 0.161 38.612 38.487 -0.059 0.000 0.999 103 N HN 0.761 nan 8.380 nan 0.000 0.448 104 S N -1.666 113.985 115.700 -0.080 0.000 3.037 104 S HA 0.253 4.723 4.470 0.000 0.000 0.173 104 S C 0.457 175.006 174.600 -0.086 0.000 0.681 104 S CA -0.223 57.933 58.200 -0.072 0.000 0.807 104 S CB 1.410 64.560 63.200 -0.084 0.000 0.789 104 S HN 0.152 nan 8.310 nan 0.000 0.637 105 D N -1.321 119.001 120.400 -0.131 0.000 3.547 105 D HA 0.177 4.818 4.640 0.000 0.000 0.364 105 D C -0.545 175.618 176.300 -0.227 0.000 1.541 105 D CA 0.713 54.579 54.000 -0.224 0.000 0.860 105 D CB 0.217 40.829 40.800 -0.313 0.000 1.458 105 D HN 0.401 nan 8.370 nan 0.000 0.531 106 T N -2.561 111.799 114.554 -0.323 0.000 2.987 106 T HA 0.123 4.473 4.350 0.000 0.000 0.248 106 T C 0.925 175.567 174.700 -0.096 0.000 0.997 106 T CA 0.149 62.139 62.100 -0.183 0.000 1.013 106 T CB -0.216 68.566 68.868 -0.144 0.000 1.077 106 T HN 0.489 nan 8.240 nan 0.000 0.483 107 H N 2.308 121.380 119.070 0.004 0.000 2.745 107 H HA 0.570 5.126 4.556 0.000 0.000 0.235 107 H C -0.075 175.256 175.328 0.005 0.000 1.815 107 H CA -0.583 55.471 56.048 0.009 0.000 1.321 107 H CB -0.313 29.454 29.762 0.009 0.000 1.716 107 H HN 0.251 nan 8.280 nan 0.000 0.546 108 L N 1.534 122.823 121.223 0.110 0.000 2.744 108 L HA 0.460 4.800 4.340 0.000 0.000 0.218 108 L C 0.219 177.130 176.870 0.069 0.000 1.190 108 L CA -1.103 53.779 54.840 0.072 0.000 0.869 108 L CB 0.639 42.718 42.059 0.033 0.000 1.652 108 L HN 0.371 nan 8.230 nan 0.000 0.519 109 L N -0.687 120.566 121.223 0.049 0.000 2.376 109 L HA 0.340 4.680 4.340 0.000 0.000 0.258 109 L C -0.307 176.586 176.870 0.038 0.000 1.013 109 L CA -0.554 54.311 54.840 0.041 0.000 0.822 109 L CB 2.393 44.471 42.059 0.032 0.000 1.388 109 L HN 0.515 nan 8.230 nan 0.000 0.413 110 Q N 0.104 119.925 119.800 0.036 0.000 2.428 110 Q HA 0.149 4.489 4.340 0.000 0.000 0.276 110 Q C 1.088 177.106 176.000 0.029 0.000 1.059 110 Q CA 1.593 57.417 55.803 0.035 0.000 0.923 110 Q CB 0.533 29.289 28.738 0.029 0.000 1.283 110 Q HN 0.867 nan 8.270 nan 0.000 0.447 111 G N 1.572 110.390 108.800 0.030 0.000 2.377 111 G HA2 -0.372 3.588 3.960 0.000 0.000 0.250 111 G HA3 -0.372 3.588 3.960 0.000 0.000 0.250 111 G C 0.168 175.080 174.900 0.020 0.000 1.039 111 G CA 0.653 45.767 45.100 0.023 0.000 0.625 111 G HN 0.622 nan 8.290 nan 0.000 0.526 112 Q N 1.450 121.262 119.800 0.020 0.000 2.392 112 Q HA 0.502 4.843 4.340 0.000 0.000 0.262 112 Q C 0.627 176.630 176.000 0.004 0.000 1.003 112 Q CA 0.409 56.219 55.803 0.011 0.000 0.888 112 Q CB 0.563 29.307 28.738 0.011 0.000 1.260 112 Q HN 0.539 nan 8.270 nan 0.000 0.435 113 S N 2.071 117.766 115.700 -0.008 0.000 2.645 113 S HA 0.595 5.065 4.470 0.000 0.000 0.266 113 S C -0.579 173.992 174.600 -0.048 0.000 1.258 113 S CA -0.853 57.333 58.200 -0.022 0.000 0.990 113 S CB 0.781 63.967 63.200 -0.024 0.000 0.967 113 S HN 0.581 nan 8.310 nan 0.000 0.556 114 L N 1.597 122.772 121.223 -0.080 0.000 2.482 114 L HA 0.584 4.924 4.340 0.000 0.000 0.263 114 L C -1.415 175.366 176.870 -0.148 0.000 0.957 114 L CA -0.427 54.333 54.840 -0.133 0.000 0.836 114 L CB 2.159 44.100 42.059 -0.196 0.000 1.324 114 L HN 0.933 nan 8.230 nan 0.000 0.406 115 T N 2.648 117.117 114.554 -0.142 0.000 2.890 115 T HA 0.581 4.931 4.350 0.000 0.000 0.295 115 T C -0.652 173.960 174.700 -0.147 0.000 0.993 115 T CA -0.621 61.401 62.100 -0.130 0.000 0.979 115 T CB 1.123 69.938 68.868 -0.087 0.000 0.967 115 T HN 0.420 nan 8.240 nan 0.000 0.441 116 L N 3.149 124.272 121.223 -0.168 0.000 2.309 116 L HA 0.755 5.095 4.340 0.000 0.000 0.282 116 L C 0.069 176.854 176.870 -0.142 0.000 1.036 116 L CA -0.806 53.928 54.840 -0.177 0.000 0.806 116 L CB 1.677 43.602 42.059 -0.223 0.000 1.220 116 L HN 0.752 nan 8.230 nan 0.000 0.429 117 T N 2.222 116.696 114.554 -0.132 0.000 2.886 117 T HA 0.362 4.712 4.350 0.000 0.000 0.292 117 T C -0.652 173.977 174.700 -0.119 0.000 1.012 117 T CA -0.571 61.465 62.100 -0.106 0.000 0.982 117 T CB 2.270 71.094 68.868 -0.072 0.000 1.018 117 T HN 0.313 nan 8.240 nan 0.000 0.451 118 L N 2.767 123.926 121.223 -0.107 0.000 2.283 118 L HA 0.439 4.779 4.340 0.000 0.000 0.287 118 L C 0.106 176.972 176.870 -0.005 0.000 1.073 118 L CA -0.191 54.589 54.840 -0.101 0.000 0.822 118 L CB 0.452 42.443 42.059 -0.114 0.000 1.186 118 L HN 0.805 nan 8.230 nan 0.000 0.436 119 E N 2.814 123.033 120.200 0.032 0.000 2.313 119 E HA 0.430 4.780 4.350 0.000 0.000 0.276 119 E C -0.595 176.128 176.600 0.205 0.000 1.031 119 E CA -0.033 56.417 56.400 0.084 0.000 0.857 119 E CB 1.061 30.802 29.700 0.069 0.000 1.040 119 E HN 0.755 nan 8.360 nan 0.000 0.408 120 S N 2.751 118.546 115.700 0.159 0.000 2.611 120 S HA 0.558 5.028 4.470 0.000 0.000 0.268 120 S C -2.889 171.732 174.600 0.035 0.000 1.156 120 S CA -1.434 56.873 58.200 0.178 0.000 0.817 120 S CB 1.456 64.933 63.200 0.461 0.000 1.122 120 S HN 0.288 nan 8.310 nan 0.000 0.466 121 P HA 0.544 nan 4.420 nan 0.000 0.279 121 P C -3.006 174.307 177.300 0.021 0.000 1.252 121 P CA -1.664 61.407 63.100 -0.048 0.000 0.811 121 P CB -0.375 31.255 31.700 -0.117 0.000 1.035 122 P HA 0.283 nan 4.420 nan 0.000 0.282 122 P C 0.772 178.094 177.300 0.036 0.000 1.249 122 P CA 0.496 63.616 63.100 0.035 0.000 0.806 122 P CB 0.484 32.197 31.700 0.020 0.000 0.984 123 G N 1.109 109.939 108.800 0.049 0.000 2.201 123 G HA2 -0.194 3.766 3.960 0.000 0.000 0.212 123 G HA3 -0.194 3.766 3.960 0.000 0.000 0.212 123 G C 0.086 175.033 174.900 0.077 0.000 0.994 123 G CA 0.129 45.258 45.100 0.049 0.000 0.644 123 G HN 0.775 nan 8.290 nan 0.000 0.508 124 S N 0.486 116.253 115.700 0.111 0.000 2.474 124 S HA 0.621 5.092 4.470 0.000 0.000 0.276 124 S C 0.369 175.051 174.600 0.138 0.000 1.227 124 S CA 0.486 58.801 58.200 0.192 0.000 1.050 124 S CB 1.684 65.085 63.200 0.335 0.000 0.939 124 S HN 0.918 nan 8.310 nan 0.000 0.490 125 S N 3.632 119.398 115.700 0.110 0.000 2.257 125 S HA 0.367 4.837 4.470 0.000 0.000 0.191 125 S C -2.607 172.013 174.600 0.033 0.000 1.386 125 S CA -0.973 57.263 58.200 0.060 0.000 1.233 125 S CB -0.474 62.754 63.200 0.047 0.000 1.138 125 S HN 0.601 nan 8.310 nan 0.000 0.483 126 P HA 0.366 nan 4.420 nan 0.000 0.274 126 P C -0.446 176.816 177.300 -0.062 0.000 1.237 126 P CA -0.395 62.659 63.100 -0.077 0.000 0.793 126 P CB 0.649 32.206 31.700 -0.238 0.000 0.977 127 S N 0.007 115.663 115.700 -0.072 0.000 2.707 127 S HA 0.540 5.010 4.470 0.000 0.000 0.303 127 S C -0.588 173.972 174.600 -0.068 0.000 1.132 127 S CA -0.693 57.477 58.200 -0.051 0.000 1.046 127 S CB 0.283 63.467 63.200 -0.027 0.000 1.004 127 S HN 0.111 nan 8.310 nan 0.000 0.483 128 V N 3.711 123.584 119.914 -0.068 0.000 2.612 128 V HA 0.605 4.725 4.120 0.000 0.000 0.301 128 V C -0.215 175.862 176.094 -0.030 0.000 1.046 128 V CA -0.688 61.570 62.300 -0.069 0.000 0.946 128 V CB 1.511 33.273 31.823 -0.101 0.000 1.003 128 V HN 1.002 nan 8.190 nan 0.000 0.459 129 Q N 2.220 122.014 119.800 -0.010 0.000 3.021 129 Q HA 0.465 4.805 4.340 0.000 0.000 0.234 129 Q C -1.345 174.686 176.000 0.052 0.000 0.930 129 Q CA -0.426 55.389 55.803 0.020 0.000 0.714 129 Q CB 0.924 29.674 28.738 0.020 0.000 1.325 129 Q HN 0.571 nan 8.270 nan 0.000 0.473 130 c N 1.948 120.594 118.600 0.077 0.000 2.435 130 c HA 0.598 5.169 4.570 0.000 0.000 0.375 130 c C 0.335 174.556 174.090 0.219 0.000 1.281 130 c CA -0.475 55.950 56.329 0.161 0.000 1.963 130 c CB -0.002 42.613 42.510 0.175 0.000 2.490 130 c HN 0.726 nan 8.230 nan 0.000 0.557 131 R N 1.475 122.092 120.500 0.194 0.000 2.674 131 R HA 0.618 4.958 4.340 0.000 0.000 0.266 131 R C 0.311 176.592 176.300 -0.032 0.000 1.016 131 R CA -0.026 56.116 56.100 0.070 0.000 1.062 131 R CB 1.147 31.448 30.300 0.002 0.000 1.142 131 R HN 0.896 nan 8.270 nan 0.000 0.517 132 S N 0.308 115.763 115.700 -0.409 0.000 2.745 132 S HA 0.435 4.905 4.470 0.000 0.000 0.292 132 S C -1.948 172.184 174.600 -0.780 0.000 1.133 132 S CA -1.326 56.145 58.200 -1.216 0.000 0.998 132 S CB 1.625 64.143 63.200 -1.137 0.000 1.087 132 S HN 0.337 nan 8.310 nan 0.000 0.551 133 P HA -0.020 nan 4.420 nan 0.000 0.220 133 P C 0.315 177.445 177.300 -0.283 0.000 1.144 133 P CA 1.023 63.850 63.100 -0.455 0.000 0.800 133 P CB 0.130 31.605 31.700 -0.376 0.000 0.772 134 R N -0.668 119.660 120.500 -0.287 0.000 2.681 134 R HA 0.256 4.596 4.340 0.000 0.000 0.277 134 R C -0.067 176.133 176.300 -0.165 0.000 1.563 134 R CA -0.280 55.716 56.100 -0.174 0.000 1.673 134 R CB 0.165 30.388 30.300 -0.128 0.000 1.258 134 R HN 0.072 nan 8.270 nan 0.000 0.650 135 G N 3.118 111.820 108.800 -0.163 0.000 2.072 135 G HA2 -0.334 3.626 3.960 0.000 0.000 0.242 135 G HA3 -0.334 3.626 3.960 0.000 0.000 0.242 135 G C -0.008 174.828 174.900 -0.106 0.000 0.694 135 G CA 0.965 45.990 45.100 -0.125 0.000 1.084 135 G HN 0.530 nan 8.290 nan 0.000 0.350 136 K N 1.182 121.503 120.400 -0.131 0.000 2.378 136 K HA 0.485 4.805 4.320 0.000 0.000 0.252 136 K C 0.189 176.782 176.600 -0.012 0.000 0.931 136 K CA -1.226 55.020 56.287 -0.068 0.000 0.794 136 K CB 1.540 34.003 32.500 -0.061 0.000 1.181 136 K HN 0.190 nan 8.250 nan 0.000 0.425 137 N N 3.231 121.942 118.700 0.018 0.000 2.317 137 N HA 0.240 4.980 4.740 0.000 0.000 0.245 137 N C -0.838 174.725 175.510 0.088 0.000 1.294 137 N CA 0.020 53.098 53.050 0.048 0.000 0.924 137 N CB 0.470 38.975 38.487 0.030 0.000 1.186 137 N HN 0.690 nan 8.380 nan 0.000 0.495 138 I N 1.613 122.237 120.570 0.090 0.000 2.651 138 I HA -0.035 4.136 4.170 0.000 0.000 0.277 138 I C -1.008 175.137 176.117 0.045 0.000 1.290 138 I CA -0.552 60.799 61.300 0.085 0.000 1.120 138 I CB 1.676 39.750 38.000 0.124 0.000 1.373 138 I HN 0.477 nan 8.210 nan 0.000 0.452 139 Q N 3.397 123.212 119.800 0.026 0.000 2.306 139 Q HA 0.836 5.176 4.340 0.000 0.000 0.241 139 Q C -0.159 175.838 176.000 -0.005 0.000 0.948 139 Q CA 0.049 55.857 55.803 0.008 0.000 0.886 139 Q CB 1.853 30.595 28.738 0.006 0.000 1.227 139 Q HN 0.792 nan 8.270 nan 0.000 0.457 140 G N -0.211 108.578 108.800 -0.018 0.000 2.576 140 G HA2 0.558 4.518 3.960 0.000 0.000 0.290 140 G HA3 0.558 4.518 3.960 0.000 0.000 0.290 140 G C -0.646 174.232 174.900 -0.037 0.000 1.442 140 G CA -0.223 44.858 45.100 -0.031 0.000 0.792 140 G HN 0.722 nan 8.290 nan 0.000 0.491 141 G N -0.669 108.109 108.800 -0.037 0.000 3.387 141 G HA2 0.348 4.308 3.960 0.000 0.000 0.195 141 G HA3 0.348 4.308 3.960 0.000 0.000 0.195 141 G C 0.891 175.763 174.900 -0.047 0.000 1.853 141 G CA 0.451 45.531 45.100 -0.034 0.000 0.879 141 G HN 0.658 nan 8.290 nan 0.000 0.651 142 K N 0.106 120.484 120.400 -0.037 0.000 2.374 142 K HA 0.188 4.509 4.320 0.000 0.000 0.196 142 K C -0.493 176.076 176.600 -0.052 0.000 1.023 142 K CA 0.362 56.625 56.287 -0.040 0.000 1.103 142 K CB 0.231 32.721 32.500 -0.016 0.000 0.848 142 K HN 0.305 nan 8.250 nan 0.000 0.528 143 T N 1.027 115.549 114.554 -0.054 0.000 3.071 143 T HA 0.423 4.773 4.350 0.000 0.000 0.311 143 T C -1.197 173.465 174.700 -0.064 0.000 1.042 143 T CA -0.618 61.445 62.100 -0.061 0.000 1.028 143 T CB 1.731 70.571 68.868 -0.048 0.000 1.068 143 T HN -0.067 nan 8.240 nan 0.000 0.451 144 L N 1.728 122.902 121.223 -0.083 0.000 2.319 144 L HA 0.883 5.223 4.340 0.000 0.000 0.267 144 L C 0.093 176.908 176.870 -0.092 0.000 1.011 144 L CA -0.442 54.349 54.840 -0.082 0.000 0.818 144 L CB 2.220 44.222 42.059 -0.095 0.000 1.316 144 L HN 0.642 nan 8.230 nan 0.000 0.432 145 S N 0.145 115.799 115.700 -0.077 0.000 2.566 145 S HA 0.663 5.133 4.470 0.000 0.000 0.273 145 S C -1.410 173.151 174.600 -0.064 0.000 1.157 145 S CA -0.553 57.600 58.200 -0.079 0.000 0.938 145 S CB 1.462 64.631 63.200 -0.052 0.000 1.087 145 S HN 0.233 nan 8.310 nan 0.000 0.474 146 V N 4.725 124.588 119.914 -0.085 0.000 2.333 146 V HA 0.314 4.434 4.120 0.000 0.000 0.274 146 V C 1.676 177.761 176.094 -0.015 0.000 1.028 146 V CA 0.029 62.306 62.300 -0.039 0.000 0.851 146 V CB 0.399 32.182 31.823 -0.067 0.000 1.000 146 V HN 1.050 nan 8.190 nan 0.000 0.456 147 S N 4.776 120.480 115.700 0.008 0.000 2.389 147 S HA -0.245 4.225 4.470 0.000 0.000 0.229 147 S C 0.606 175.211 174.600 0.009 0.000 1.048 147 S CA 1.862 60.066 58.200 0.008 0.000 1.117 147 S CB -0.286 62.925 63.200 0.018 0.000 1.020 147 S HN 1.050 nan 8.310 nan 0.000 0.430 148 Q N 0.136 119.951 119.800 0.024 0.000 2.430 148 Q HA 0.661 5.001 4.340 0.000 0.000 0.253 148 Q C -1.558 174.474 176.000 0.054 0.000 0.945 148 Q CA -0.860 54.961 55.803 0.029 0.000 0.964 148 Q CB 1.037 29.789 28.738 0.023 0.000 1.460 148 Q HN 0.388 nan 8.270 nan 0.000 0.428 149 L N -0.630 120.633 121.223 0.067 0.000 2.375 149 L HA 0.826 5.166 4.340 0.000 0.000 0.268 149 L C -0.217 176.701 176.870 0.080 0.000 1.058 149 L CA -0.595 54.310 54.840 0.108 0.000 0.803 149 L CB 0.894 43.047 42.059 0.156 0.000 1.212 149 L HN 0.544 nan 8.230 nan 0.000 0.451 150 E N 1.880 122.128 120.200 0.080 0.000 2.281 150 E HA 0.278 4.628 4.350 0.000 0.000 0.266 150 E C -0.031 176.599 176.600 0.049 0.000 0.893 150 E CA -0.721 55.712 56.400 0.054 0.000 0.798 150 E CB 2.080 31.803 29.700 0.039 0.000 1.245 150 E HN 0.583 nan 8.360 nan 0.000 0.410 151 L N 2.449 123.700 121.223 0.045 0.000 3.276 151 L HA -0.464 3.876 4.340 0.000 0.000 0.189 151 L C 2.399 179.287 176.870 0.031 0.000 4.038 151 L CA 3.167 58.029 54.840 0.037 0.000 0.485 151 L CB -1.522 40.552 42.059 0.024 0.000 3.108 151 L HN 0.754 nan 8.230 nan 0.000 0.397 152 Q N -0.592 119.218 119.800 0.016 0.000 2.170 152 Q HA -0.143 4.197 4.340 0.000 0.000 0.203 152 Q C 0.860 176.843 176.000 -0.028 0.000 0.976 152 Q CA 1.729 57.527 55.803 -0.008 0.000 0.858 152 Q CB -0.703 28.023 28.738 -0.020 0.000 0.907 152 Q HN 0.780 nan 8.270 nan 0.000 0.433 153 D N 0.290 120.685 120.400 -0.009 0.000 2.676 153 D HA 0.114 4.754 4.640 0.000 0.000 0.239 153 D C -0.683 175.663 176.300 0.077 0.000 1.213 153 D CA -0.292 53.676 54.000 -0.054 0.000 0.835 153 D CB 0.002 40.751 40.800 -0.085 0.000 1.009 153 D HN 0.019 nan 8.370 nan 0.000 0.479 154 S N -0.148 115.585 115.700 0.056 0.000 2.565 154 S HA 0.726 5.196 4.470 0.000 0.000 0.274 154 S C 0.648 175.281 174.600 0.056 0.000 1.309 154 S CA 0.002 58.261 58.200 0.098 0.000 1.043 154 S CB 1.374 64.616 63.200 0.070 0.000 0.939 154 S HN 0.716 nan 8.310 nan 0.000 0.504 155 G N 1.021 109.882 108.800 0.102 0.000 2.351 155 G HA2 0.109 4.069 3.960 0.000 0.000 0.353 155 G HA3 0.109 4.069 3.960 0.000 0.000 0.353 155 G C -0.926 174.061 174.900 0.145 0.000 1.358 155 G CA -1.098 44.036 45.100 0.057 0.000 0.995 155 G HN 0.599 nan 8.290 nan 0.000 0.611 156 T N 1.453 116.066 114.554 0.098 0.000 2.752 156 T HA 0.430 4.781 4.350 0.000 0.000 0.295 156 T C -0.090 174.704 174.700 0.156 0.000 0.923 156 T CA 0.436 62.627 62.100 0.153 0.000 1.112 156 T CB -0.011 68.914 68.868 0.095 0.000 0.884 156 T HN 0.400 nan 8.240 nan 0.000 0.525 157 W N 2.297 123.607 121.300 0.016 0.000 2.141 157 W HA 0.461 5.121 4.660 0.000 0.000 0.354 157 W C 0.566 177.102 176.519 0.028 0.000 1.297 157 W CA -0.515 56.840 57.345 0.015 0.000 1.380 157 W CB 0.527 29.991 29.460 0.007 0.000 1.168 157 W HN 0.320 nan 8.180 nan 0.000 0.639 158 T N 1.756 116.478 114.554 0.281 0.000 2.937 158 T HA 0.409 4.759 4.350 0.000 0.000 0.297 158 T C -0.918 173.893 174.700 0.186 0.000 0.991 158 T CA -0.607 61.605 62.100 0.187 0.000 0.990 158 T CB 0.507 69.438 68.868 0.105 0.000 0.991 158 T HN 0.300 nan 8.240 nan 0.000 0.440 159 c N 2.379 121.090 118.600 0.185 0.000 2.399 159 c HA 0.902 5.472 4.570 0.000 0.000 0.348 159 c C 0.326 174.514 174.090 0.164 0.000 1.183 159 c CA -0.550 55.860 56.329 0.135 0.000 2.023 159 c CB 1.388 43.931 42.510 0.056 0.000 2.361 159 c HN 0.920 nan 8.230 nan 0.000 0.521 160 T N 1.231 115.848 114.554 0.106 0.000 3.187 160 T HA 0.183 4.533 4.350 0.000 0.000 0.328 160 T C -0.637 174.087 174.700 0.039 0.000 0.951 160 T CA -0.283 61.878 62.100 0.101 0.000 1.049 160 T CB 0.851 69.758 68.868 0.065 0.000 1.015 160 T HN 0.377 nan 8.240 nan 0.000 0.461 161 V N 4.878 124.827 119.914 0.059 0.000 2.341 161 V HA 0.141 4.261 4.120 0.000 0.000 0.248 161 V C 0.167 176.212 176.094 -0.083 0.000 1.107 161 V CA -0.354 61.882 62.300 -0.108 0.000 1.069 161 V CB 0.035 31.722 31.823 -0.227 0.000 1.177 161 V HN 0.603 nan 8.190 nan 0.000 0.492 162 L N 6.172 127.356 121.223 -0.066 0.000 2.261 162 L HA 0.399 4.739 4.340 0.000 0.000 0.289 162 L C 0.254 177.104 176.870 -0.033 0.000 1.059 162 L CA 0.867 55.690 54.840 -0.028 0.000 0.816 162 L CB 0.963 43.016 42.059 -0.010 0.000 1.191 162 L HN 0.711 nan 8.230 nan 0.000 0.431 163 Q N 3.199 122.996 119.800 -0.005 0.000 2.965 163 Q HA 0.292 4.632 4.340 0.000 0.000 0.217 163 Q C -0.518 175.506 176.000 0.040 0.000 1.113 163 Q CA -0.367 55.451 55.803 0.025 0.000 0.373 163 Q CB 0.957 29.736 28.738 0.069 0.000 5.238 163 Q HN 0.682 nan 8.270 nan 0.000 0.337 164 N N 1.464 120.199 118.700 0.059 0.000 2.469 164 N HA 0.101 4.841 4.740 0.000 0.000 0.253 164 N C -0.267 175.270 175.510 0.046 0.000 0.970 164 N CA -0.075 53.005 53.050 0.049 0.000 0.940 164 N CB 1.654 40.174 38.487 0.055 0.000 1.128 164 N HN 0.516 nan 8.380 nan 0.000 0.503 165 Q N 0.888 120.709 119.800 0.035 0.000 1.825 165 Q HA -0.424 3.916 4.340 0.000 0.000 0.182 165 Q C -0.587 175.434 176.000 0.034 0.000 2.920 165 Q CA 1.787 57.608 55.803 0.030 0.000 0.243 165 Q CB -0.792 27.964 28.738 0.030 0.000 0.346 165 Q HN 0.595 nan 8.270 nan 0.000 0.383 166 K N 2.792 123.218 120.400 0.043 0.000 2.511 166 K HA 0.029 4.349 4.320 0.000 0.000 0.280 166 K C -0.285 176.349 176.600 0.055 0.000 1.008 166 K CA 1.407 57.724 56.287 0.050 0.000 1.050 166 K CB 0.409 32.947 32.500 0.062 0.000 0.889 166 K HN 0.391 nan 8.250 nan 0.000 0.484 167 K N -0.835 119.594 120.400 0.049 0.000 2.512 167 K HA 0.664 4.984 4.320 0.000 0.000 0.263 167 K C -1.439 175.189 176.600 0.047 0.000 0.966 167 K CA -1.116 55.198 56.287 0.044 0.000 0.851 167 K CB 1.661 34.179 32.500 0.030 0.000 1.395 167 K HN 0.139 nan 8.250 nan 0.000 0.440 168 V N 1.514 121.463 119.914 0.059 0.000 2.531 168 V HA 0.362 4.482 4.120 0.000 0.000 0.301 168 V C -0.898 175.237 176.094 0.068 0.000 1.034 168 V CA -0.562 61.754 62.300 0.026 0.000 0.865 168 V CB 1.501 33.375 31.823 0.084 0.000 0.995 168 V HN 0.898 nan 8.190 nan 0.000 0.424 169 E N 4.659 124.842 120.200 -0.029 0.000 2.195 169 E HA 0.587 4.937 4.350 0.000 0.000 0.271 169 E C -2.022 174.575 176.600 -0.004 0.000 0.923 169 E CA -0.366 56.083 56.400 0.082 0.000 0.790 169 E CB 1.950 31.686 29.700 0.059 0.000 1.155 169 E HN 0.367 nan 8.360 nan 0.000 0.402 170 F N 1.502 121.466 119.950 0.024 0.000 2.577 170 F HA 0.500 5.027 4.527 0.000 0.000 0.318 170 F C 0.124 175.952 175.800 0.047 0.000 1.065 170 F CA -0.964 57.054 58.000 0.031 0.000 0.929 170 F CB 1.997 41.012 39.000 0.025 0.000 1.237 170 F HN 0.316 nan 8.300 nan 0.000 0.468 171 K N 2.851 123.397 120.400 0.244 0.000 2.579 171 K HA 0.632 4.952 4.320 0.000 0.000 0.250 171 K C -1.632 175.061 176.600 0.154 0.000 0.952 171 K CA -0.429 55.962 56.287 0.173 0.000 0.857 171 K CB 1.702 34.269 32.500 0.111 0.000 1.123 171 K HN 0.426 nan 8.250 nan 0.000 0.433 172 I N 1.152 121.813 120.570 0.152 0.000 2.493 172 I HA 0.288 4.458 4.170 0.000 0.000 0.298 172 I C -0.408 175.796 176.117 0.145 0.000 0.998 172 I CA -0.718 60.642 61.300 0.099 0.000 1.137 172 I CB 1.665 39.674 38.000 0.015 0.000 1.310 172 I HN 0.384 nan 8.210 nan 0.000 0.445 173 D N 5.410 125.875 120.400 0.109 0.000 2.177 173 D HA 0.539 5.180 4.640 0.000 0.000 0.247 173 D C -0.583 175.796 176.300 0.132 0.000 1.063 173 D CA -0.138 53.942 54.000 0.133 0.000 0.867 173 D CB 1.328 42.178 40.800 0.085 0.000 1.168 173 D HN 0.221 nan 8.370 nan 0.000 0.445 174 I N 2.136 122.834 120.570 0.212 0.000 2.474 174 I HA 0.342 4.512 4.170 0.000 0.000 0.294 174 I C -0.537 175.667 176.117 0.145 0.000 1.005 174 I CA -0.846 60.552 61.300 0.163 0.000 1.113 174 I CB 1.857 39.997 38.000 0.233 0.000 1.289 174 I HN 0.123 nan 8.210 nan 0.000 0.436 175 V N 6.595 126.568 119.914 0.099 0.000 2.384 175 V HA 0.429 4.550 4.120 0.000 0.000 0.287 175 V C -0.339 175.812 176.094 0.095 0.000 1.020 175 V CA -0.602 61.757 62.300 0.097 0.000 0.850 175 V CB 2.359 34.241 31.823 0.099 0.000 0.987 175 V HN 0.520 nan 8.190 nan 0.000 0.436 176 V N 7.628 127.596 119.914 0.091 0.000 2.680 176 V HA 0.807 4.927 4.120 0.000 0.000 0.309 176 V C -0.937 175.194 176.094 0.061 0.000 1.052 176 V CA -0.226 62.121 62.300 0.079 0.000 0.908 176 V CB 1.839 33.716 31.823 0.090 0.000 1.001 176 V HN 0.755 nan 8.190 nan 0.000 0.431 177 L N 5.147 126.401 121.223 0.052 0.000 2.205 177 L HA 1.148 5.488 4.340 0.000 0.000 0.242 177 L C 0.009 176.898 176.870 0.031 0.000 1.115 177 L CA -0.303 54.561 54.840 0.039 0.000 0.987 177 L CB 1.434 43.514 42.059 0.035 0.000 1.568 177 L HN 1.076 nan 8.230 nan 0.000 0.450 178 A N 0.000 122.834 122.820 0.024 0.000 2.254 178 A HA 0.000 4.320 4.320 0.000 0.000 0.244 178 A CA 0.000 52.048 52.037 0.019 0.000 0.836 178 A CB 0.000 19.011 19.000 0.019 0.000 0.831 178 A HN 0.000 nan 8.150 nan 0.000 0.486