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 1m7d_1_A DATA FIRST_RESID 1 DATA SEQUENCE DVVLTQTPLS LPVRLGDQAS IScRSSSDGN TYLHWYLQKP GQSPKLLIYK DATA SEQUENCE VSNRFSGVPD RFSGSGSGTD FTLKISRVEA EDLGVYFcSQ TTHVPXTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN R 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.279 176.300 -0.036 0.000 2.045 1 D CA 0.000 53.983 54.000 -0.029 0.000 0.868 1 D CB 0.000 40.794 40.800 -0.010 0.000 0.688 2 V N 1.199 121.097 119.914 -0.026 0.000 2.383 2 V HA 0.450 4.570 4.120 -0.000 0.000 0.275 2 V C -0.093 176.001 176.094 -0.000 0.000 1.036 2 V CA -0.574 61.717 62.300 -0.015 0.000 0.889 2 V CB 1.251 33.088 31.823 0.024 0.000 0.985 2 V HN 0.344 nan 8.190 nan 0.000 0.459 3 V N 7.016 126.935 119.914 0.008 0.000 2.465 3 V HA 0.408 4.528 4.120 -0.000 0.000 0.279 3 V C -0.011 176.099 176.094 0.027 0.000 1.045 3 V CA -0.356 61.956 62.300 0.020 0.000 0.938 3 V CB 1.554 33.393 31.823 0.025 0.000 0.986 3 V HN 0.625 nan 8.190 nan 0.000 0.467 4 L N 4.725 125.966 121.223 0.030 0.000 2.316 4 L HA 0.481 4.821 4.340 -0.000 0.000 0.280 4 L C -0.095 176.815 176.870 0.066 0.000 1.006 4 L CA -0.216 54.643 54.840 0.031 0.000 0.836 4 L CB 1.833 43.882 42.059 -0.016 0.000 1.221 4 L HN 0.555 nan 8.230 nan 0.000 0.418 5 T N 2.759 117.360 114.554 0.079 0.000 2.758 5 T HA 0.387 4.737 4.350 -0.000 0.000 0.285 5 T C -0.264 174.508 174.700 0.119 0.000 0.981 5 T CA -0.503 61.652 62.100 0.093 0.000 0.965 5 T CB 1.302 70.218 68.868 0.080 0.000 0.927 5 T HN 0.469 nan 8.240 nan 0.000 0.448 6 Q N 1.817 121.698 119.800 0.135 0.000 2.266 6 Q HA 0.685 5.025 4.340 -0.000 0.000 0.261 6 Q C -0.183 175.901 176.000 0.141 0.000 0.985 6 Q CA -0.964 54.942 55.803 0.171 0.000 0.873 6 Q CB 1.917 30.781 28.738 0.210 0.000 1.306 6 Q HN 0.773 nan 8.270 nan 0.000 0.447 7 T N -1.429 113.213 114.554 0.147 0.000 2.933 7 T HA 0.597 4.947 4.350 -0.000 0.000 0.305 7 T C -2.783 171.974 174.700 0.096 0.000 1.092 7 T CA -1.810 60.352 62.100 0.104 0.000 1.008 7 T CB 2.001 70.919 68.868 0.083 0.000 1.102 7 T HN 0.291 nan 8.240 nan 0.000 0.469 8 P HA 0.286 nan 4.420 nan 0.000 0.289 8 P C 0.557 177.895 177.300 0.064 0.000 1.299 8 P CA -0.694 62.439 63.100 0.056 0.000 0.766 8 P CB 0.987 32.710 31.700 0.038 0.000 1.226 9 L N -0.581 120.674 121.223 0.053 0.000 2.209 9 L HA 0.169 4.509 4.340 -0.000 0.000 0.207 9 L C 0.927 177.824 176.870 0.044 0.000 1.094 9 L CA 1.551 56.421 54.840 0.051 0.000 0.790 9 L CB -0.492 41.593 42.059 0.044 0.000 0.932 9 L HN 0.417 nan 8.230 nan 0.000 0.447 10 S N -0.734 114.990 115.700 0.040 0.000 2.547 10 S HA 0.537 5.007 4.470 -0.000 0.000 0.281 10 S C -1.299 173.326 174.600 0.041 0.000 1.118 10 S CA -0.642 57.582 58.200 0.041 0.000 0.947 10 S CB 1.027 64.246 63.200 0.032 0.000 1.053 10 S HN 0.104 nan 8.310 nan 0.000 0.482 11 L N 5.688 126.939 121.223 0.048 0.000 2.427 11 L HA 0.538 4.877 4.340 -0.000 0.000 0.264 11 L C -2.727 174.171 176.870 0.047 0.000 0.989 11 L CA -2.084 52.777 54.840 0.036 0.000 0.865 11 L CB 2.223 44.292 42.059 0.018 0.000 1.209 11 L HN 0.481 nan 8.230 nan 0.000 0.430 12 P HA 0.280 nan 4.420 nan 0.000 0.287 12 P C -1.275 176.053 177.300 0.046 0.000 1.281 12 P CA -0.135 63.006 63.100 0.069 0.000 0.781 12 P CB 1.789 33.535 31.700 0.075 0.000 0.903 13 V N 4.493 124.433 119.914 0.044 0.000 2.932 13 V HA 0.427 4.547 4.120 -0.000 0.000 0.307 13 V C -0.665 175.434 176.094 0.008 0.000 1.147 13 V CA -0.959 61.350 62.300 0.014 0.000 0.951 13 V CB 2.366 34.182 31.823 -0.010 0.000 1.031 13 V HN 0.380 nan 8.190 nan 0.000 0.426 14 R N 4.266 124.762 120.500 -0.006 0.000 2.582 14 R HA 0.533 4.873 4.340 -0.000 0.000 0.271 14 R C -0.437 175.845 176.300 -0.031 0.000 1.078 14 R CA -0.475 55.613 56.100 -0.019 0.000 1.127 14 R CB 0.656 30.946 30.300 -0.017 0.000 1.038 14 R HN 0.643 nan 8.270 nan 0.000 0.500 15 L N 1.741 122.940 121.223 -0.039 0.000 2.525 15 L HA -0.019 4.321 4.340 -0.000 0.000 0.278 15 L C 1.495 178.341 176.870 -0.040 0.000 1.218 15 L CA 1.079 55.895 54.840 -0.040 0.000 0.878 15 L CB 0.369 42.402 42.059 -0.043 0.000 1.127 15 L HN 1.060 nan 8.230 nan 0.000 0.492 16 G N 1.298 110.070 108.800 -0.046 0.000 2.212 16 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.266 16 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.266 16 G C 0.327 175.193 174.900 -0.058 0.000 0.978 16 G CA 0.196 45.266 45.100 -0.051 0.000 0.632 16 G HN 0.656 nan 8.290 nan 0.000 0.537 17 D N 0.333 120.699 120.400 -0.056 0.000 2.447 17 D HA 0.522 5.162 4.640 -0.000 0.000 0.265 17 D C 0.731 176.982 176.300 -0.080 0.000 1.250 17 D CA 0.080 54.045 54.000 -0.058 0.000 1.046 17 D CB 0.470 41.243 40.800 -0.044 0.000 1.095 17 D HN 0.406 nan 8.370 nan 0.000 0.555 18 Q N -0.324 119.429 119.800 -0.079 0.000 2.312 18 Q HA 0.676 5.016 4.340 -0.000 0.000 0.263 18 Q C -0.988 174.950 176.000 -0.103 0.000 0.995 18 Q CA -0.808 54.933 55.803 -0.103 0.000 0.853 18 Q CB 2.167 30.850 28.738 -0.092 0.000 1.300 18 Q HN 0.344 nan 8.270 nan 0.000 0.448 19 A N 1.337 124.074 122.820 -0.138 0.000 2.374 19 A HA 0.844 5.164 4.320 -0.000 0.000 0.317 19 A C -0.924 176.558 177.584 -0.170 0.000 1.094 19 A CA -0.711 51.241 52.037 -0.141 0.000 0.765 19 A CB 1.998 20.900 19.000 -0.164 0.000 1.268 19 A HN 0.492 nan 8.150 nan 0.000 0.438 20 S N 1.498 117.111 115.700 -0.144 0.000 2.736 20 S HA 0.622 5.092 4.470 -0.000 0.000 0.285 20 S C -1.083 173.441 174.600 -0.127 0.000 1.163 20 S CA -0.478 57.632 58.200 -0.150 0.000 1.025 20 S CB 0.177 63.317 63.200 -0.099 0.000 1.030 20 S HN 0.533 nan 8.310 nan 0.000 0.486 21 I N 4.305 124.760 120.570 -0.191 0.000 2.404 21 I HA 0.442 4.612 4.170 -0.000 0.000 0.293 21 I C 0.329 176.468 176.117 0.037 0.000 0.992 21 I CA -0.606 60.642 61.300 -0.086 0.000 1.149 21 I CB 2.144 40.063 38.000 -0.136 0.000 1.315 21 I HN 0.707 nan 8.210 nan 0.000 0.446 22 S N 4.745 120.570 115.700 0.208 0.000 2.621 22 S HA 0.659 5.129 4.470 -0.000 0.000 0.302 22 S C -0.779 174.090 174.600 0.448 0.000 1.093 22 S CA -0.713 57.676 58.200 0.315 0.000 1.017 22 S CB 2.187 65.493 63.200 0.178 0.000 1.077 22 S HN 0.763 nan 8.310 nan 0.000 0.517 23 c N 2.276 121.146 118.600 0.449 0.000 2.607 23 c HA 0.743 5.313 4.570 -0.000 0.000 0.350 23 c C -0.622 173.646 174.090 0.298 0.000 1.101 23 c CA -0.412 56.099 56.329 0.303 0.000 1.282 23 c CB 0.518 43.092 42.510 0.107 0.000 1.825 23 c HN 1.139 nan 8.230 nan 0.000 0.460 24 R N 4.078 124.699 120.500 0.203 0.000 2.494 24 R HA 0.754 5.094 4.340 -0.000 0.000 0.305 24 R C -0.227 176.163 176.300 0.150 0.000 0.959 24 R CA 0.016 56.229 56.100 0.189 0.000 0.864 24 R CB 1.682 32.057 30.300 0.124 0.000 1.159 24 R HN 0.903 nan 8.270 nan 0.000 0.446 25 S N 1.603 117.410 115.700 0.178 0.000 2.638 25 S HA 0.183 4.653 4.470 -0.000 0.000 0.298 25 S C 0.897 175.551 174.600 0.091 0.000 1.111 25 S CA -0.447 57.823 58.200 0.117 0.000 1.027 25 S CB 1.838 65.114 63.200 0.126 0.000 1.064 25 S HN 0.732 nan 8.310 nan 0.000 0.525 26 S N 1.078 116.813 115.700 0.057 0.000 2.428 26 S HA 0.016 4.486 4.470 -0.000 0.000 0.230 26 S C 1.138 175.757 174.600 0.031 0.000 1.014 26 S CA 0.854 59.076 58.200 0.037 0.000 0.957 26 S CB -0.447 62.763 63.200 0.017 0.000 0.784 26 S HN 0.641 nan 8.310 nan 0.000 0.499 27 S N 1.040 116.779 115.700 0.065 0.000 2.761 27 S HA 0.081 4.551 4.470 -0.000 0.000 0.273 27 S C 0.748 175.381 174.600 0.055 0.000 1.073 27 S CA 0.241 58.474 58.200 0.054 0.000 1.048 27 S CB 0.100 63.327 63.200 0.046 0.000 0.955 27 S HN 0.715 nan 8.310 nan 0.000 0.500 28 D N 1.905 122.350 120.400 0.074 0.000 2.338 28 D HA 0.234 4.874 4.640 -0.000 0.000 0.239 28 D C 1.304 177.639 176.300 0.059 0.000 1.095 28 D CA 0.917 54.961 54.000 0.073 0.000 0.888 28 D CB -0.640 40.222 40.800 0.103 0.000 0.899 28 D HN 0.459 nan 8.370 nan 0.000 0.525 29 G N -0.318 108.510 108.800 0.047 0.000 2.179 29 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.260 29 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.260 29 G C 0.115 175.004 174.900 -0.018 0.000 0.977 29 G CA 0.079 45.190 45.100 0.019 0.000 0.641 29 G HN 0.473 nan 8.290 nan 0.000 0.533 30 N N 0.113 118.785 118.700 -0.046 0.000 2.477 30 N HA 0.596 5.336 4.740 -0.000 0.000 0.284 30 N C -0.676 174.667 175.510 -0.278 0.000 1.182 30 N CA 0.116 53.024 53.050 -0.237 0.000 0.949 30 N CB 1.339 39.519 38.487 -0.512 0.000 1.204 30 N HN 0.072 nan 8.380 nan 0.000 0.526 31 T N 1.657 115.996 114.554 -0.358 0.000 2.833 31 T HA 0.278 4.627 4.350 -0.000 0.000 0.297 31 T C -0.503 173.963 174.700 -0.390 0.000 1.015 31 T CA -0.353 61.616 62.100 -0.219 0.000 0.963 31 T CB -0.050 68.802 68.868 -0.026 0.000 0.955 31 T HN 0.266 nan 8.240 nan 0.000 0.449 32 Y N 3.434 123.630 120.300 -0.174 0.000 2.767 32 Y HA 0.353 4.903 4.550 -0.000 0.000 0.354 32 Y C 0.296 175.713 175.900 -0.806 0.000 1.292 32 Y CA -0.902 57.025 58.100 -0.289 0.000 1.749 32 Y CB 0.130 38.544 38.460 -0.077 0.000 1.841 32 Y HN 0.330 nan 8.280 nan 0.000 0.454 33 L N 4.157 124.915 121.223 -0.775 0.000 2.296 33 L HA 0.485 4.825 4.340 -0.000 0.000 0.286 33 L C -0.881 175.474 176.870 -0.859 0.000 1.023 33 L CA -0.221 54.067 54.840 -0.921 0.000 0.812 33 L CB 0.553 41.958 42.059 -1.089 0.000 1.223 33 L HN 0.447 nan 8.230 nan 0.000 0.421 34 H N 2.996 121.888 119.070 -0.296 0.000 2.834 34 H HA 0.414 4.970 4.556 0.001 0.000 0.369 34 H C -1.536 173.598 175.328 -0.324 0.000 1.174 34 H CA -0.513 55.419 56.048 -0.194 0.000 1.165 34 H CB 1.425 31.113 29.762 -0.123 0.000 1.820 34 H HN 0.583 nan 8.280 nan 0.000 0.558 35 W N 0.451 121.771 121.300 0.033 0.000 2.844 35 W HA 0.494 5.153 4.660 -0.002 0.000 0.340 35 W C -1.121 175.354 176.519 -0.073 0.000 1.093 35 W CA -0.466 56.945 57.345 0.110 0.000 1.212 35 W CB 1.328 30.869 29.460 0.135 0.000 1.422 35 W HN 0.362 nan 8.180 nan 0.000 0.515 36 Y N 2.259 122.838 120.300 0.465 0.000 2.545 36 Y HA 0.620 5.170 4.550 -0.001 0.000 0.348 36 Y C -0.764 175.260 175.900 0.206 0.000 1.002 36 Y CA -1.359 56.914 58.100 0.288 0.000 1.039 36 Y CB 1.830 40.453 38.460 0.272 0.000 1.271 36 Y HN 0.169 nan 8.280 nan 0.000 0.467 37 L N 2.909 124.226 121.223 0.158 0.000 2.333 37 L HA 0.562 4.902 4.340 -0.000 0.000 0.280 37 L C -1.036 175.788 176.870 -0.076 0.000 1.004 37 L CA -0.644 54.060 54.840 -0.228 0.000 0.820 37 L CB 1.853 43.671 42.059 -0.402 0.000 1.247 37 L HN 0.747 nan 8.230 nan 0.000 0.416 38 Q N 4.507 124.242 119.800 -0.109 0.000 2.339 38 Q HA 0.426 4.766 4.340 -0.000 0.000 0.268 38 Q C -1.170 174.794 176.000 -0.061 0.000 1.027 38 Q CA -0.618 55.183 55.803 -0.003 0.000 0.759 38 Q CB 1.144 29.974 28.738 0.153 0.000 1.244 38 Q HN 0.671 nan 8.270 nan 0.000 0.464 39 K N 3.862 124.237 120.400 -0.041 0.000 2.098 39 K HA 0.371 4.691 4.320 -0.000 0.000 0.257 39 K C -2.438 174.159 176.600 -0.006 0.000 0.999 39 K CA -1.889 54.380 56.287 -0.029 0.000 0.924 39 K CB 0.592 33.083 32.500 -0.015 0.000 1.028 39 K HN 0.452 nan 8.250 nan 0.000 0.466 40 P HA -0.124 nan 4.420 nan 0.000 0.258 40 P C 0.593 177.898 177.300 0.010 0.000 1.172 40 P CA 1.207 64.313 63.100 0.009 0.000 0.762 40 P CB 0.245 31.949 31.700 0.007 0.000 0.764 41 G N 2.325 111.133 108.800 0.013 0.000 2.304 41 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.252 41 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.252 41 G C 0.237 175.140 174.900 0.004 0.000 1.014 41 G CA -0.135 44.970 45.100 0.009 0.000 0.619 41 G HN 0.559 nan 8.290 nan 0.000 0.525 42 Q N 0.737 120.539 119.800 0.004 0.000 2.212 42 Q HA 0.599 4.939 4.340 -0.000 0.000 0.238 42 Q C 0.753 176.753 176.000 -0.000 0.000 0.955 42 Q CA 0.059 55.863 55.803 0.002 0.000 0.906 42 Q CB 1.340 30.081 28.738 0.006 0.000 1.215 42 Q HN 0.610 nan 8.270 nan 0.000 0.478 43 S N 0.660 116.356 115.700 -0.006 0.000 2.652 43 S HA 0.499 4.969 4.470 -0.000 0.000 0.270 43 S C -2.335 172.265 174.600 -0.001 0.000 1.243 43 S CA -1.343 56.844 58.200 -0.020 0.000 0.999 43 S CB 0.617 63.797 63.200 -0.033 0.000 0.973 43 S HN 0.362 nan 8.310 nan 0.000 0.544 44 P HA 0.254 nan 4.420 nan 0.000 0.268 44 P C -1.114 176.255 177.300 0.115 0.000 1.205 44 P CA -0.233 62.896 63.100 0.048 0.000 0.771 44 P CB 0.344 32.006 31.700 -0.063 0.000 0.858 45 K N 1.674 122.184 120.400 0.183 0.000 2.324 45 K HA 0.409 4.729 4.320 -0.000 0.000 0.253 45 K C -0.445 176.259 176.600 0.173 0.000 0.932 45 K CA -1.148 55.230 56.287 0.153 0.000 0.799 45 K CB 1.648 34.189 32.500 0.068 0.000 1.154 45 K HN 0.293 nan 8.250 nan 0.000 0.425 46 L N 4.195 125.405 121.223 -0.023 0.000 2.367 46 L HA 0.145 4.485 4.340 -0.000 0.000 0.275 46 L C -0.035 176.722 176.870 -0.189 0.000 1.129 46 L CA 0.604 55.198 54.840 -0.410 0.000 0.839 46 L CB 0.236 41.846 42.059 -0.748 0.000 1.133 46 L HN 0.756 nan 8.230 nan 0.000 0.453 47 L N 4.848 125.983 121.223 -0.146 0.000 2.588 47 L HA 0.343 4.683 4.340 -0.000 0.000 0.194 47 L C -0.120 176.813 176.870 0.105 0.000 1.070 47 L CA -0.145 54.680 54.840 -0.024 0.000 0.852 47 L CB 0.110 42.091 42.059 -0.130 0.000 1.199 47 L HN 0.409 nan 8.230 nan 0.000 0.486 48 I N 0.360 121.002 120.570 0.120 0.000 2.498 48 I HA 0.293 4.463 4.170 -0.000 0.000 0.290 48 I C -1.103 175.147 176.117 0.221 0.000 1.032 48 I CA -0.635 60.773 61.300 0.180 0.000 1.073 48 I CB 1.638 39.799 38.000 0.267 0.000 1.251 48 I HN 0.048 nan 8.210 nan 0.000 0.426 49 Y N 2.775 123.166 120.300 0.152 0.000 2.499 49 Y HA 0.585 5.136 4.550 0.000 0.000 0.347 49 Y C 0.203 176.247 175.900 0.241 0.000 0.987 49 Y CA -1.594 56.644 58.100 0.229 0.000 1.044 49 Y CB 1.320 39.806 38.460 0.044 0.000 1.245 49 Y HN 0.595 nan 8.280 nan 0.000 0.461 50 K N 3.168 123.823 120.400 0.424 0.000 3.244 50 K HA -0.222 4.098 4.320 -0.000 0.000 0.270 50 K C 0.222 176.810 176.600 -0.019 0.000 1.016 50 K CA 0.803 57.136 56.287 0.077 0.000 0.754 50 K CB -1.440 31.104 32.500 0.072 0.000 1.326 50 K HN 0.914 nan 8.250 nan 0.000 0.465 51 V N -3.571 116.353 119.914 0.016 0.000 0.449 51 V HA -0.464 3.656 4.120 -0.000 0.000 0.092 51 V C 1.153 177.331 176.094 0.140 0.000 2.531 51 V CA 2.581 64.957 62.300 0.126 0.000 3.708 51 V CB -1.473 30.441 31.823 0.151 0.000 0.981 51 V HN 0.869 nan 8.190 nan 0.000 1.031 52 S N -1.779 113.932 115.700 0.018 0.000 2.817 52 S HA 0.258 4.728 4.470 -0.000 0.000 0.262 52 S C 0.078 174.610 174.600 -0.114 0.000 1.051 52 S CA 0.016 58.209 58.200 -0.011 0.000 1.185 52 S CB 0.173 63.372 63.200 -0.002 0.000 1.152 52 S HN 0.653 nan 8.310 nan 0.000 0.653 53 N N 2.881 121.395 118.700 -0.311 0.000 2.430 53 N HA 0.264 5.004 4.740 -0.000 0.000 0.265 53 N C -0.529 174.732 175.510 -0.415 0.000 1.100 53 N CA -0.094 52.637 53.050 -0.532 0.000 0.961 53 N CB 0.873 38.639 38.487 -1.202 0.000 1.075 53 N HN 0.354 nan 8.380 nan 0.000 0.478 54 R N 1.337 121.771 120.500 -0.110 0.000 2.438 54 R HA 0.183 4.523 4.340 -0.000 0.000 0.287 54 R C 0.221 176.680 176.300 0.265 0.000 1.077 54 R CA -0.368 55.782 56.100 0.084 0.000 1.034 54 R CB 0.598 30.955 30.300 0.095 0.000 0.993 54 R HN 0.414 nan 8.270 nan 0.000 0.459 55 F N 0.637 120.698 119.950 0.186 0.000 2.390 55 F HA 0.115 4.641 4.527 -0.000 0.000 0.307 55 F C 0.460 176.334 175.800 0.123 0.000 1.227 55 F CA -0.172 57.964 58.000 0.226 0.000 1.179 55 F CB 0.908 39.988 39.000 0.134 0.000 1.280 55 F HN 0.357 nan 8.300 nan 0.000 0.548 56 S N 1.175 116.345 115.700 -0.883 0.000 2.549 56 S HA 0.362 4.832 4.470 -0.000 0.000 0.286 56 S C 0.870 175.345 174.600 -0.208 0.000 1.314 56 S CA 0.611 58.494 58.200 -0.528 0.000 1.062 56 S CB 0.149 62.931 63.200 -0.695 0.000 0.865 56 S HN 1.238 nan 8.310 nan 0.000 0.498 57 G N 1.752 110.502 108.800 -0.084 0.000 2.212 57 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.266 57 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.266 57 G C 0.179 175.115 174.900 0.059 0.000 0.978 57 G CA 0.174 45.272 45.100 -0.002 0.000 0.632 57 G HN 0.741 nan 8.290 nan 0.000 0.537 58 V N 2.794 122.756 119.914 0.080 0.000 2.470 58 V HA 0.349 4.469 4.120 -0.000 0.000 0.276 58 V C -0.904 175.297 176.094 0.178 0.000 1.040 58 V CA -1.043 61.336 62.300 0.132 0.000 1.008 58 V CB 0.942 32.844 31.823 0.132 0.000 0.990 58 V HN 0.171 nan 8.190 nan 0.000 0.477 59 P HA 0.050 nan 4.420 nan 0.000 0.270 59 P C 0.477 177.888 177.300 0.184 0.000 1.227 59 P CA -0.237 62.980 63.100 0.196 0.000 0.788 59 P CB 0.417 32.239 31.700 0.203 0.000 0.926 60 D N 0.858 121.309 120.400 0.086 0.000 2.338 60 D HA -0.071 4.569 4.640 -0.000 0.000 0.239 60 D C 0.890 177.189 176.300 -0.002 0.000 1.095 60 D CA 0.371 54.401 54.000 0.051 0.000 0.888 60 D CB -0.162 40.651 40.800 0.021 0.000 0.899 60 D HN 0.324 nan 8.370 nan 0.000 0.525 61 R N -0.410 120.060 120.500 -0.051 0.000 2.193 61 R HA 0.095 4.435 4.340 -0.000 0.000 0.213 61 R C 0.086 176.170 176.300 -0.360 0.000 1.055 61 R CA 0.325 56.278 56.100 -0.245 0.000 0.995 61 R CB 0.022 30.085 30.300 -0.396 0.000 0.893 61 R HN 0.113 nan 8.270 nan 0.000 0.459 62 F N 1.196 121.132 119.950 -0.023 0.000 2.391 62 F HA 0.206 4.733 4.527 -0.001 0.000 0.359 62 F C 0.449 176.217 175.800 -0.053 0.000 1.122 62 F CA -0.596 57.377 58.000 -0.044 0.000 1.120 62 F CB 1.495 40.499 39.000 0.006 0.000 1.142 62 F HN -0.150 nan 8.300 nan 0.000 0.483 63 S N 1.862 117.590 115.700 0.047 0.000 2.549 63 S HA 0.942 5.412 4.470 -0.000 0.000 0.280 63 S C -0.606 173.971 174.600 -0.039 0.000 1.109 63 S CA -0.758 57.447 58.200 0.009 0.000 0.905 63 S CB 1.853 65.040 63.200 -0.021 0.000 1.081 63 S HN 0.865 nan 8.310 nan 0.000 0.477 64 G N 0.635 109.434 108.800 -0.001 0.000 2.533 64 G HA2 0.763 4.723 3.960 -0.000 0.000 0.304 64 G HA3 0.763 4.723 3.960 -0.000 0.000 0.304 64 G C -0.770 174.179 174.900 0.082 0.000 1.263 64 G CA -0.591 44.525 45.100 0.027 0.000 0.964 64 G HN 1.556 nan 8.290 nan 0.000 0.479 65 S N -1.035 114.749 115.700 0.140 0.000 2.638 65 S HA 0.925 5.395 4.470 -0.000 0.000 0.274 65 S C -0.318 174.397 174.600 0.192 0.000 1.157 65 S CA -0.308 57.963 58.200 0.119 0.000 0.826 65 S CB 1.910 65.133 63.200 0.039 0.000 1.139 65 S HN 1.754 nan 8.310 nan 0.000 0.474 66 G N -0.687 108.156 108.800 0.071 0.000 2.690 66 G HA2 0.680 4.640 3.960 -0.000 0.000 0.291 66 G HA3 0.680 4.640 3.960 -0.000 0.000 0.291 66 G C -1.305 173.430 174.900 -0.275 0.000 1.403 66 G CA -0.582 44.421 45.100 -0.162 0.000 0.864 66 G HN 1.392 nan 8.290 nan 0.000 0.480 67 S N -0.152 115.239 115.700 -0.515 0.000 2.333 67 S HA 0.540 5.010 4.470 -0.000 0.000 0.208 67 S C 0.738 175.140 174.600 -0.331 0.000 0.911 67 S CA 0.775 58.796 58.200 -0.299 0.000 1.075 67 S CB -0.243 62.843 63.200 -0.190 0.000 1.293 67 S HN 2.735 nan 8.310 nan 0.000 0.396 68 G N 3.684 112.338 108.800 -0.244 0.000 2.609 68 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.288 68 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.288 68 G C 0.843 175.650 174.900 -0.155 0.000 1.211 68 G CA 1.176 46.191 45.100 -0.141 0.000 0.963 68 G HN 1.867 nan 8.290 nan 0.000 0.541 69 T N -1.526 112.958 114.554 -0.117 0.000 3.085 69 T HA 0.461 4.811 4.350 -0.000 0.000 0.264 69 T C -0.123 174.570 174.700 -0.012 0.000 1.019 69 T CA 0.892 63.024 62.100 0.053 0.000 0.910 69 T CB 0.453 69.375 68.868 0.091 0.000 1.059 69 T HN 0.467 nan 8.240 nan 0.000 0.542 70 D N 1.167 121.358 120.400 -0.350 0.000 2.278 70 D HA 0.556 5.196 4.640 -0.000 0.000 0.245 70 D C -1.076 174.884 176.300 -0.567 0.000 1.052 70 D CA -0.274 53.589 54.000 -0.228 0.000 0.834 70 D CB 1.485 42.210 40.800 -0.125 0.000 1.194 70 D HN 0.218 nan 8.370 nan 0.000 0.481 71 F N 0.018 120.050 119.950 0.136 0.000 2.588 71 F HA 0.469 4.997 4.527 0.002 0.000 0.314 71 F C 0.432 176.440 175.800 0.347 0.000 1.069 71 F CA -0.602 57.531 58.000 0.223 0.000 0.931 71 F CB 2.399 41.532 39.000 0.221 0.000 1.260 71 F HN -0.072 nan 8.300 nan 0.000 0.465 72 T N 2.821 117.659 114.554 0.473 0.000 2.916 72 T HA 0.557 4.907 4.350 -0.000 0.000 0.298 72 T C -1.761 172.874 174.700 -0.108 0.000 1.031 72 T CA -0.482 61.744 62.100 0.210 0.000 0.993 72 T CB 1.906 70.808 68.868 0.057 0.000 1.045 72 T HN 0.464 nan 8.240 nan 0.000 0.454 73 L N 2.918 123.747 121.223 -0.657 0.000 2.322 73 L HA 0.759 5.099 4.340 -0.000 0.000 0.281 73 L C -0.506 176.065 176.870 -0.498 0.000 1.014 73 L CA -0.327 53.931 54.840 -0.969 0.000 0.815 73 L CB 1.152 42.086 42.059 -1.875 0.000 1.247 73 L HN 0.550 nan 8.230 nan 0.000 0.421 74 K N 5.434 125.643 120.400 -0.318 0.000 2.324 74 K HA 0.663 4.983 4.320 -0.000 0.000 0.253 74 K C -1.599 174.859 176.600 -0.237 0.000 0.932 74 K CA -0.572 55.573 56.287 -0.237 0.000 0.799 74 K CB 1.312 33.713 32.500 -0.164 0.000 1.154 74 K HN 0.705 nan 8.250 nan 0.000 0.425 75 I N 3.629 124.029 120.570 -0.282 0.000 2.448 75 I HA 0.184 4.354 4.170 -0.000 0.000 0.281 75 I C -0.055 175.875 176.117 -0.313 0.000 1.027 75 I CA -0.776 60.282 61.300 -0.403 0.000 1.111 75 I CB 1.700 39.442 38.000 -0.429 0.000 1.236 75 I HN 0.587 nan 8.210 nan 0.000 0.452 76 S N 4.458 119.979 115.700 -0.298 0.000 2.672 76 S HA 0.552 5.022 4.470 -0.000 0.000 0.276 76 S C 0.459 174.935 174.600 -0.208 0.000 1.207 76 S CA -0.826 57.252 58.200 -0.204 0.000 1.002 76 S CB 0.991 64.098 63.200 -0.156 0.000 0.998 76 S HN 0.758 nan 8.310 nan 0.000 0.542 77 R N -0.728 119.687 120.500 -0.142 0.000 3.225 77 R HA -0.116 4.224 4.340 -0.000 0.000 0.245 77 R C -0.599 175.625 176.300 -0.126 0.000 0.928 77 R CA 0.282 56.313 56.100 -0.115 0.000 0.632 77 R CB -2.734 27.505 30.300 -0.101 0.000 1.038 77 R HN 0.446 nan 8.270 nan 0.000 0.461 78 V N 1.647 121.486 119.914 -0.125 0.000 2.720 78 V HA -0.077 4.043 4.120 -0.000 0.000 0.307 78 V C 1.167 177.229 176.094 -0.055 0.000 1.071 78 V CA 1.047 63.286 62.300 -0.102 0.000 1.199 78 V CB 0.481 32.258 31.823 -0.077 0.000 0.900 78 V HN 0.512 nan 8.190 nan 0.000 0.494 79 E N 3.708 123.894 120.200 -0.023 0.000 2.393 79 E HA 0.708 5.058 4.350 -0.000 0.000 0.273 79 E C 0.698 177.311 176.600 0.023 0.000 0.918 79 E CA -0.342 56.055 56.400 -0.004 0.000 0.773 79 E CB 1.923 31.622 29.700 -0.002 0.000 1.275 79 E HN 0.473 nan 8.360 nan 0.000 0.451 80 A N 1.970 124.796 122.820 0.009 0.000 1.916 80 A HA -0.342 3.978 4.320 -0.000 0.000 0.224 80 A C 1.786 179.392 177.584 0.036 0.000 1.366 80 A CA 2.327 54.370 52.037 0.010 0.000 0.692 80 A CB -1.010 17.987 19.000 -0.006 0.000 0.841 80 A HN 0.764 nan 8.150 nan 0.000 0.480 81 E N -0.049 120.181 120.200 0.050 0.000 2.333 81 E HA -0.180 4.170 4.350 -0.000 0.000 0.200 81 E C 0.993 177.663 176.600 0.116 0.000 1.010 81 E CA 1.211 57.653 56.400 0.070 0.000 0.841 81 E CB -0.446 29.300 29.700 0.077 0.000 0.757 81 E HN 0.633 nan 8.360 nan 0.000 0.508 82 D N 0.397 120.887 120.400 0.151 0.000 2.363 82 D HA -0.016 4.624 4.640 -0.000 0.000 0.220 82 D C 1.061 177.511 176.300 0.251 0.000 0.994 82 D CA 0.094 54.250 54.000 0.261 0.000 0.890 82 D CB -0.176 40.776 40.800 0.254 0.000 0.906 82 D HN 0.283 nan 8.370 nan 0.000 0.530 83 L N -1.450 119.856 121.223 0.139 0.000 2.461 83 L HA 0.515 4.855 4.340 -0.000 0.000 0.272 83 L C 0.620 177.530 176.870 0.066 0.000 1.197 83 L CA -0.021 54.888 54.840 0.115 0.000 0.836 83 L CB 0.681 42.771 42.059 0.051 0.000 1.105 83 L HN 0.134 nan 8.230 nan 0.000 0.477 84 G N 2.002 110.837 108.800 0.058 0.000 2.339 84 G HA2 0.213 4.173 3.960 -0.000 0.000 0.275 84 G HA3 0.213 4.173 3.960 -0.000 0.000 0.275 84 G C -1.538 173.317 174.900 -0.075 0.000 1.323 84 G CA -0.337 44.736 45.100 -0.045 0.000 0.927 84 G HN 0.667 nan 8.290 nan 0.000 0.486 85 V N 0.641 120.435 119.914 -0.200 0.000 2.417 85 V HA 0.618 4.738 4.120 -0.000 0.000 0.291 85 V C -0.981 174.829 176.094 -0.473 0.000 1.024 85 V CA -0.639 61.487 62.300 -0.289 0.000 0.861 85 V CB 1.133 32.721 31.823 -0.392 0.000 0.985 85 V HN 0.581 nan 8.190 nan 0.000 0.436 86 Y N 4.261 124.430 120.300 -0.217 0.000 2.330 86 Y HA 0.676 5.226 4.550 0.000 0.000 0.336 86 Y C -0.247 175.636 175.900 -0.029 0.000 1.036 86 Y CA -0.574 57.536 58.100 0.016 0.000 1.125 86 Y CB 1.352 39.908 38.460 0.161 0.000 1.194 86 Y HN 0.502 nan 8.280 nan 0.000 0.469 87 F N 1.960 122.194 119.950 0.473 0.000 2.546 87 F HA 0.625 5.151 4.527 -0.001 0.000 0.320 87 F C -0.173 175.802 175.800 0.292 0.000 1.076 87 F CA -1.102 57.112 58.000 0.358 0.000 0.928 87 F CB 1.380 40.535 39.000 0.258 0.000 1.189 87 F HN 0.511 nan 8.300 nan 0.000 0.465 88 c N 0.612 119.298 118.600 0.144 0.000 2.435 88 c HA 0.951 5.521 4.570 -0.000 0.000 0.333 88 c C -0.238 173.754 174.090 -0.163 0.000 1.202 88 c CA -0.823 55.220 56.329 -0.476 0.000 1.830 88 c CB 0.607 42.427 42.510 -1.150 0.000 2.326 88 c HN 0.937 nan 8.230 nan 0.000 0.507 89 S N 1.601 117.140 115.700 -0.268 0.000 2.579 89 S HA 0.815 5.285 4.470 -0.000 0.000 0.272 89 S C -1.448 172.912 174.600 -0.400 0.000 1.141 89 S CA -0.557 57.422 58.200 -0.370 0.000 0.843 89 S CB 1.750 64.582 63.200 -0.612 0.000 1.122 89 S HN 1.254 nan 8.310 nan 0.000 0.468 90 Q N -0.229 119.331 119.800 -0.401 0.000 2.394 90 Q HA 0.763 5.103 4.340 -0.000 0.000 0.273 90 Q C -0.326 175.546 176.000 -0.214 0.000 1.089 90 Q CA -0.572 55.027 55.803 -0.340 0.000 0.812 90 Q CB 1.524 30.082 28.738 -0.301 0.000 1.353 90 Q HN 0.822 nan 8.270 nan 0.000 0.438 91 T N -2.783 111.705 114.554 -0.110 0.000 3.393 91 T HA 0.221 4.571 4.350 -0.000 0.000 0.298 91 T C 0.400 174.978 174.700 -0.203 0.000 1.004 91 T CA 0.073 62.112 62.100 -0.102 0.000 0.956 91 T CB 0.091 68.951 68.868 -0.013 0.000 1.182 91 T HN 0.523 nan 8.240 nan 0.000 0.497 92 T N 1.663 116.097 114.554 -0.201 0.000 2.851 92 T HA 0.068 4.418 4.350 -0.000 0.000 0.262 92 T C 0.699 175.108 174.700 -0.485 0.000 1.043 92 T CA 1.015 62.917 62.100 -0.330 0.000 1.140 92 T CB -0.078 68.540 68.868 -0.417 0.000 0.872 92 T HN 0.586 nan 8.240 nan 0.000 0.446 93 H N -0.553 118.483 119.070 -0.057 0.000 3.315 93 H HA 0.449 5.005 4.556 -0.000 0.000 0.280 93 H C 0.075 175.360 175.328 -0.072 0.000 1.664 93 H CA -0.978 55.037 56.048 -0.055 0.000 1.531 93 H CB -0.301 29.438 29.762 -0.038 0.000 1.673 93 H HN -0.143 nan 8.280 nan 0.000 0.857 94 V N 4.050 124.022 119.914 0.097 0.000 2.539 94 V HA -0.052 4.068 4.120 -0.000 0.000 0.300 94 V C -1.750 174.336 176.094 -0.014 0.000 1.019 94 V CA -0.522 61.788 62.300 0.017 0.000 1.160 94 V CB -0.386 31.445 31.823 0.013 0.000 0.901 94 V HN 0.508 nan 8.190 nan 0.000 0.481 98 F N 0.124 120.027 119.950 -0.079 0.000 2.577 98 F HA 0.791 5.318 4.527 0.000 0.000 0.318 98 F C 1.112 176.898 175.800 -0.023 0.000 1.065 98 F CA -0.429 57.519 58.000 -0.087 0.000 0.929 98 F CB 2.056 40.940 39.000 -0.193 0.000 1.237 98 F HN 1.093 nan 8.300 nan 0.000 0.468 99 G N -0.060 108.883 108.800 0.238 0.000 2.580 99 G HA2 0.401 4.361 3.960 -0.000 0.000 0.278 99 G HA3 0.401 4.361 3.960 -0.000 0.000 0.278 99 G C 0.943 176.036 174.900 0.321 0.000 1.212 99 G CA -0.227 45.002 45.100 0.215 0.000 0.939 99 G HN 0.923 nan 8.290 nan 0.000 0.513 100 G N -1.201 107.750 108.800 0.251 0.000 2.443 100 G HA2 0.424 4.384 3.960 -0.000 0.000 0.219 100 G HA3 0.424 4.384 3.960 -0.000 0.000 0.219 100 G C 1.007 176.119 174.900 0.353 0.000 1.131 100 G CA 1.090 46.345 45.100 0.258 0.000 0.775 100 G HN 2.037 nan 8.290 nan 0.000 0.547 101 G N -2.534 106.430 108.800 0.274 0.000 2.617 101 G HA2 0.270 4.230 3.960 -0.000 0.000 0.686 101 G HA3 0.270 4.230 3.960 -0.000 0.000 0.686 101 G C -0.714 174.155 174.900 -0.051 0.000 1.214 101 G CA -0.336 44.699 45.100 -0.109 0.000 0.796 101 G HN 0.662 nan 8.290 nan 0.000 0.654 102 T N 1.039 115.533 114.554 -0.100 0.000 2.949 102 T HA 0.513 4.863 4.350 -0.000 0.000 0.300 102 T C 0.041 174.759 174.700 0.031 0.000 0.988 102 T CA -0.599 61.519 62.100 0.029 0.000 0.993 102 T CB 1.607 70.546 68.868 0.118 0.000 0.984 102 T HN 0.772 nan 8.240 nan 0.000 0.442 103 K N 3.531 123.949 120.400 0.030 0.000 2.297 103 K HA 0.516 4.836 4.320 -0.000 0.000 0.286 103 K C -0.698 175.964 176.600 0.104 0.000 1.053 103 K CA -0.656 55.662 56.287 0.053 0.000 0.940 103 K CB 0.469 32.993 32.500 0.040 0.000 1.019 103 K HN 0.432 nan 8.250 nan 0.000 0.475 104 L N 4.233 125.554 121.223 0.163 0.000 2.264 104 L HA 0.325 4.665 4.340 -0.000 0.000 0.289 104 L C -0.668 176.281 176.870 0.131 0.000 1.044 104 L CA 0.023 54.960 54.840 0.160 0.000 0.807 104 L CB 1.065 43.283 42.059 0.265 0.000 1.192 104 L HN 0.785 nan 8.230 nan 0.000 0.425 105 E N 5.241 125.509 120.200 0.113 0.000 2.191 105 E HA 0.365 4.715 4.350 -0.000 0.000 0.274 105 E C -1.099 175.570 176.600 0.115 0.000 0.948 105 E CA -0.893 55.585 56.400 0.131 0.000 0.802 105 E CB 1.239 31.042 29.700 0.172 0.000 1.137 105 E HN 0.483 nan 8.360 nan 0.000 0.397 106 I N 3.916 124.546 120.570 0.101 0.000 2.337 106 I HA 0.146 4.316 4.170 -0.000 0.000 0.291 106 I C 0.090 176.233 176.117 0.042 0.000 1.046 106 I CA -0.532 60.794 61.300 0.042 0.000 1.324 106 I CB 0.480 38.470 38.000 -0.017 0.000 1.409 106 I HN 0.499 nan 8.210 nan 0.000 0.494 107 K N 8.338 128.759 120.400 0.035 0.000 2.292 107 K HA 0.280 4.600 4.320 -0.000 0.000 0.290 107 K C 0.002 176.509 176.600 -0.155 0.000 1.083 107 K CA -0.259 56.058 56.287 0.050 0.000 0.918 107 K CB 0.350 32.903 32.500 0.089 0.000 1.089 107 K HN 0.684 nan 8.250 nan 0.000 0.473 108 R N 2.221 122.405 120.500 -0.527 0.000 2.960 108 R HA 0.783 5.123 4.340 -0.000 0.000 0.249 108 R C -0.755 175.322 176.300 -0.372 0.000 1.192 108 R CA -1.109 54.720 56.100 -0.451 0.000 1.035 108 R CB 0.568 30.582 30.300 -0.478 0.000 1.234 108 R HN 0.348 nan 8.270 nan 0.000 0.493 109 A N 1.204 123.919 122.820 -0.175 0.000 2.477 109 A HA 0.163 4.483 4.320 -0.000 0.000 0.246 109 A C -0.640 176.991 177.584 0.078 0.000 1.078 109 A CA -0.331 51.692 52.037 -0.022 0.000 0.770 109 A CB -0.215 18.783 19.000 -0.003 0.000 1.011 109 A HN 0.697 nan 8.150 nan 0.000 0.494 110 D N 0.519 121.041 120.400 0.203 0.000 2.478 110 D HA 0.384 5.024 4.640 -0.000 0.000 0.234 110 D C 0.180 176.639 176.300 0.266 0.000 1.154 110 D CA 1.715 55.907 54.000 0.320 0.000 0.874 110 D CB 0.598 41.523 40.800 0.209 0.000 1.198 110 D HN 0.777 nan 8.370 nan 0.000 0.455 111 A N 0.891 123.933 122.820 0.370 0.000 2.408 111 A HA 0.667 4.987 4.320 -0.000 0.000 0.295 111 A C -0.429 177.355 177.584 0.332 0.000 1.040 111 A CA -0.659 51.548 52.037 0.283 0.000 0.707 111 A CB 1.358 20.500 19.000 0.237 0.000 1.235 111 A HN 0.559 nan 8.150 nan 0.000 0.418 112 A N 4.213 127.171 122.820 0.231 0.000 2.407 112 A HA 0.714 5.034 4.320 -0.000 0.000 0.248 112 A C -2.069 175.568 177.584 0.089 0.000 1.082 112 A CA -1.148 51.003 52.037 0.191 0.000 0.785 112 A CB -0.290 18.785 19.000 0.125 0.000 1.020 112 A HN 0.620 nan 8.150 nan 0.000 0.489 113 P HA 0.266 nan 4.420 nan 0.000 0.276 113 P C -0.519 176.741 177.300 -0.068 0.000 1.252 113 P CA -0.047 63.001 63.100 -0.087 0.000 0.802 113 P CB 0.856 32.325 31.700 -0.384 0.000 1.035 114 T N 0.882 115.396 114.554 -0.068 0.000 2.786 114 T HA 0.343 4.693 4.350 -0.000 0.000 0.283 114 T C -0.215 174.428 174.700 -0.095 0.000 0.992 114 T CA -0.363 61.706 62.100 -0.051 0.000 0.954 114 T CB 0.622 69.490 68.868 -0.001 0.000 0.934 114 T HN 0.066 nan 8.240 nan 0.000 0.440 115 V N 3.461 123.321 119.914 -0.090 0.000 2.472 115 V HA 0.631 4.751 4.120 -0.000 0.000 0.290 115 V C 0.051 176.103 176.094 -0.071 0.000 1.037 115 V CA -0.574 61.664 62.300 -0.102 0.000 0.908 115 V CB 1.836 33.579 31.823 -0.134 0.000 0.985 115 V HN 0.929 nan 8.190 nan 0.000 0.454 116 S N 4.636 120.302 115.700 -0.056 0.000 2.538 116 S HA 0.672 5.142 4.470 -0.000 0.000 0.288 116 S C -0.706 173.700 174.600 -0.323 0.000 1.108 116 S CA -0.405 57.669 58.200 -0.210 0.000 0.971 116 S CB 1.823 64.925 63.200 -0.164 0.000 1.041 116 S HN 0.663 nan 8.310 nan 0.000 0.483 117 I N 2.976 123.292 120.570 -0.422 0.000 2.433 117 I HA 0.555 4.725 4.170 -0.000 0.000 0.292 117 I C -1.851 174.008 176.117 -0.430 0.000 1.001 117 I CA -1.073 60.096 61.300 -0.217 0.000 1.119 117 I CB 0.797 38.831 38.000 0.056 0.000 1.289 117 I HN 0.548 nan 8.210 nan 0.000 0.438 118 F N 8.670 128.659 119.950 0.065 0.000 2.403 118 F HA 0.489 5.016 4.527 -0.000 0.000 0.355 118 F C -1.997 173.691 175.800 -0.187 0.000 1.119 118 F CA -2.238 55.722 58.000 -0.065 0.000 1.007 118 F CB 0.847 39.819 39.000 -0.046 0.000 1.194 118 F HN 0.273 nan 8.300 nan 0.000 0.443 119 P HA 0.152 nan 4.420 nan 0.000 0.271 119 P C -2.650 174.470 177.300 -0.299 0.000 1.244 119 P CA -1.255 61.445 63.100 -0.668 0.000 0.793 119 P CB 0.114 31.088 31.700 -1.209 0.000 0.984 120 P HA 0.079 nan 4.420 nan 0.000 0.269 120 P C 0.091 177.273 177.300 -0.197 0.000 1.215 120 P CA 0.176 63.094 63.100 -0.304 0.000 0.780 120 P CB 0.250 31.627 31.700 -0.538 0.000 0.898 121 S N 0.644 116.254 115.700 -0.149 0.000 2.562 121 S HA 0.151 4.621 4.470 -0.000 0.000 0.275 121 S C 1.462 176.010 174.600 -0.086 0.000 1.281 121 S CA 0.004 58.144 58.200 -0.100 0.000 1.045 121 S CB 0.070 63.215 63.200 -0.091 0.000 0.962 121 S HN 0.469 nan 8.310 nan 0.000 0.503 122 S N 3.172 118.842 115.700 -0.051 0.000 2.442 122 S HA -0.098 4.372 4.470 -0.000 0.000 0.236 122 S C 1.218 175.797 174.600 -0.036 0.000 1.007 122 S CA 1.055 59.237 58.200 -0.029 0.000 0.965 122 S CB -0.575 62.621 63.200 -0.006 0.000 0.773 122 S HN 0.862 nan 8.310 nan 0.000 0.504 123 E N 0.973 121.146 120.200 -0.045 0.000 2.265 123 E HA -0.185 4.165 4.350 -0.000 0.000 0.196 123 E C 2.144 178.713 176.600 -0.051 0.000 0.996 123 E CA 1.088 57.462 56.400 -0.044 0.000 0.832 123 E CB -0.147 29.524 29.700 -0.048 0.000 0.756 123 E HN 0.802 nan 8.360 nan 0.000 0.491 124 Q N 0.582 120.341 119.800 -0.068 0.000 2.354 124 Q HA -0.030 4.310 4.340 -0.000 0.000 0.203 124 Q C 2.053 178.014 176.000 -0.066 0.000 0.933 124 Q CA 0.124 55.881 55.803 -0.076 0.000 0.901 124 Q CB 0.198 28.872 28.738 -0.108 0.000 1.007 124 Q HN 0.274 nan 8.270 nan 0.000 0.495 125 L N 0.922 122.111 121.223 -0.057 0.000 2.089 125 L HA -0.209 4.131 4.340 -0.000 0.000 0.213 125 L C 2.492 179.352 176.870 -0.016 0.000 1.079 125 L CA 1.905 56.726 54.840 -0.032 0.000 0.758 125 L CB -1.044 41.013 42.059 -0.004 0.000 0.891 125 L HN 0.433 nan 8.230 nan 0.000 0.433 126 T N -3.817 110.727 114.554 -0.016 0.000 3.072 126 T HA -0.080 4.270 4.350 -0.000 0.000 0.266 126 T C 1.864 176.555 174.700 -0.015 0.000 1.127 126 T CA 0.845 62.938 62.100 -0.011 0.000 1.107 126 T CB -0.331 68.531 68.868 -0.010 0.000 0.910 126 T HN 0.471 nan 8.240 nan 0.000 0.513 127 S N 0.786 116.471 115.700 -0.024 0.000 2.481 127 S HA 0.326 4.796 4.470 -0.000 0.000 0.231 127 S C 2.081 176.669 174.600 -0.020 0.000 0.996 127 S CA 0.567 58.752 58.200 -0.025 0.000 0.942 127 S CB -0.766 62.412 63.200 -0.036 0.000 0.768 127 S HN 1.161 nan 8.310 nan 0.000 0.520 128 G N -0.229 108.562 108.800 -0.016 0.000 2.194 128 G HA2 0.015 3.975 3.960 -0.000 0.000 0.236 128 G HA3 0.015 3.975 3.960 -0.000 0.000 0.236 128 G C 0.267 175.160 174.900 -0.011 0.000 0.987 128 G CA -0.216 44.881 45.100 -0.006 0.000 0.635 128 G HN 1.249 nan 8.290 nan 0.000 0.520 129 G N -0.812 107.969 108.800 -0.032 0.000 2.574 129 G HA2 0.906 4.866 3.960 -0.000 0.000 0.299 129 G HA3 0.906 4.866 3.960 -0.000 0.000 0.299 129 G C -0.646 174.195 174.900 -0.099 0.000 1.298 129 G CA 0.141 45.211 45.100 -0.051 0.000 0.952 129 G HN 1.583 nan 8.290 nan 0.000 0.477 130 A N 0.199 122.929 122.820 -0.151 0.000 2.371 130 A HA 0.810 5.130 4.320 -0.000 0.000 0.311 130 A C -0.336 177.073 177.584 -0.292 0.000 1.068 130 A CA -0.563 51.297 52.037 -0.295 0.000 0.744 130 A CB 1.731 20.412 19.000 -0.532 0.000 1.239 130 A HN 0.816 nan 8.150 nan 0.000 0.435 131 S N 1.024 116.555 115.700 -0.281 0.000 2.530 131 S HA 0.512 4.982 4.470 -0.000 0.000 0.322 131 S C -0.451 174.019 174.600 -0.216 0.000 1.085 131 S CA -0.457 57.608 58.200 -0.225 0.000 1.096 131 S CB 1.272 64.384 63.200 -0.147 0.000 0.988 131 S HN 0.623 nan 8.310 nan 0.000 0.466 132 V N 4.064 123.844 119.914 -0.223 0.000 2.407 132 V HA 0.455 4.574 4.120 -0.000 0.000 0.278 132 V C -0.066 176.104 176.094 0.126 0.000 1.037 132 V CA -0.634 61.636 62.300 -0.050 0.000 0.900 132 V CB 1.296 33.111 31.823 -0.013 0.000 0.983 132 V HN 0.628 nan 8.190 nan 0.000 0.459 133 V N 4.026 124.126 119.914 0.310 0.000 2.513 133 V HA 0.376 4.496 4.120 -0.000 0.000 0.299 133 V C -0.121 176.312 176.094 0.566 0.000 1.035 133 V CA -0.478 62.077 62.300 0.425 0.000 0.889 133 V CB 1.788 33.788 31.823 0.295 0.000 0.988 133 V HN 1.015 nan 8.190 nan 0.000 0.440 134 c N 6.722 125.636 118.600 0.523 0.000 2.293 134 c HA 0.632 5.202 4.570 -0.000 0.000 0.323 134 c C -0.590 173.672 174.090 0.286 0.000 1.240 134 c CA -0.771 55.714 56.329 0.260 0.000 1.497 134 c CB -0.522 41.950 42.510 -0.064 0.000 2.171 134 c HN 0.760 nan 8.230 nan 0.000 0.465 135 F N 7.322 127.360 119.950 0.145 0.000 2.404 135 F HA 0.736 5.263 4.527 -0.000 0.000 0.354 135 F C -0.938 174.894 175.800 0.053 0.000 1.122 135 F CA -1.042 57.044 58.000 0.143 0.000 1.080 135 F CB 0.860 40.048 39.000 0.313 0.000 1.131 135 F HN 0.415 nan 8.300 nan 0.000 0.471 136 L N 6.156 127.062 121.223 -0.528 0.000 2.276 136 L HA 0.387 4.727 4.340 -0.000 0.000 0.286 136 L C -0.423 176.067 176.870 -0.633 0.000 1.024 136 L CA -0.416 54.121 54.840 -0.506 0.000 0.826 136 L CB 0.850 42.612 42.059 -0.495 0.000 1.211 136 L HN 0.559 nan 8.230 nan 0.000 0.422 137 N N 2.271 120.638 118.700 -0.554 0.000 2.361 137 N HA 0.367 5.107 4.740 -0.000 0.000 0.302 137 N C -0.494 175.023 175.510 0.011 0.000 1.074 137 N CA -0.566 52.260 53.050 -0.373 0.000 0.850 137 N CB 0.837 39.167 38.487 -0.261 0.000 1.228 137 N HN 0.542 nan 8.380 nan 0.000 0.491 138 N N 0.843 119.556 118.700 0.020 0.000 2.671 138 N HA -0.226 4.514 4.740 -0.000 0.000 0.261 138 N C -1.354 174.234 175.510 0.129 0.000 1.053 138 N CA 0.700 53.775 53.050 0.042 0.000 0.732 138 N CB -1.426 37.096 38.487 0.059 0.000 0.887 138 N HN 0.432 nan 8.380 nan 0.000 0.546 139 F N -1.478 118.495 119.950 0.039 0.000 2.639 139 F HA 0.879 5.406 4.527 -0.000 0.000 0.339 139 F C -0.448 175.518 175.800 0.277 0.000 1.071 139 F CA -1.430 56.590 58.000 0.032 0.000 0.994 139 F CB 1.229 40.043 39.000 -0.311 0.000 1.341 139 F HN 0.007 nan 8.300 nan 0.000 0.498 140 Y N 0.362 120.914 120.300 0.419 0.000 2.457 140 Y HA 0.440 4.989 4.550 -0.000 0.000 0.322 140 Y C -3.121 173.081 175.900 0.503 0.000 1.218 140 Y CA -2.110 56.228 58.100 0.397 0.000 1.116 140 Y CB 1.780 40.394 38.460 0.257 0.000 1.335 140 Y HN 0.433 nan 8.280 nan 0.000 0.452 141 P HA 0.091 nan 4.420 nan 0.000 0.278 141 P C 0.189 177.374 177.300 -0.191 0.000 1.270 141 P CA 0.115 62.782 63.100 -0.722 0.000 0.800 141 P CB 0.737 32.198 31.700 -0.398 0.000 1.142 142 K N -0.026 120.070 120.400 -0.507 0.000 2.103 142 K HA -0.082 4.237 4.320 -0.000 0.000 0.204 142 K C -0.359 176.325 176.600 0.140 0.000 1.052 142 K CA 1.027 57.023 56.287 -0.485 0.000 0.945 142 K CB -0.573 31.315 32.500 -1.020 0.000 0.722 142 K HN 0.441 nan 8.250 nan 0.000 0.443 143 D N 0.937 121.349 120.400 0.020 0.000 2.458 143 D HA 0.160 4.800 4.640 -0.000 0.000 0.243 143 D C -0.359 176.107 176.300 0.276 0.000 1.146 143 D CA 0.670 54.736 54.000 0.109 0.000 0.877 143 D CB 0.936 41.732 40.800 -0.007 0.000 1.176 143 D HN 0.187 nan 8.370 nan 0.000 0.461 144 I N 1.355 122.101 120.570 0.294 0.000 2.882 144 I HA 0.276 4.446 4.170 -0.000 0.000 0.298 144 I C -1.773 174.417 176.117 0.122 0.000 1.462 144 I CA -0.837 60.547 61.300 0.141 0.000 1.000 144 I CB 1.912 39.818 38.000 -0.156 0.000 1.340 144 I HN 0.227 nan 8.210 nan 0.000 0.462 145 N N 4.345 123.057 118.700 0.020 0.000 2.314 145 N HA 0.644 5.384 4.740 -0.000 0.000 0.294 145 N C -1.541 173.933 175.510 -0.061 0.000 1.029 145 N CA -0.383 52.676 53.050 0.016 0.000 0.845 145 N CB 2.610 41.108 38.487 0.019 0.000 1.321 145 N HN 0.189 nan 8.380 nan 0.000 0.481 146 V N 1.648 121.529 119.914 -0.055 0.000 2.495 146 V HA 0.510 4.629 4.120 -0.000 0.000 0.298 146 V C -0.169 175.872 176.094 -0.088 0.000 1.031 146 V CA -0.637 61.581 62.300 -0.138 0.000 0.871 146 V CB 1.639 33.365 31.823 -0.162 0.000 0.988 146 V HN 0.474 nan 8.190 nan 0.000 0.432 147 K N 2.912 123.211 120.400 -0.167 0.000 2.259 147 K HA 0.612 4.932 4.320 -0.000 0.000 0.252 147 K C -1.791 174.713 176.600 -0.161 0.000 0.936 147 K CA -0.424 55.824 56.287 -0.065 0.000 0.810 147 K CB 1.492 33.966 32.500 -0.044 0.000 1.143 147 K HN 0.571 nan 8.250 nan 0.000 0.427 148 W N 2.697 124.001 121.300 0.006 0.000 2.573 148 W HA 0.501 5.161 4.660 -0.000 0.000 0.326 148 W C -0.380 176.131 176.519 -0.014 0.000 1.049 148 W CA -0.536 56.818 57.345 0.015 0.000 1.220 148 W CB 1.648 31.134 29.460 0.043 0.000 1.373 148 W HN 0.186 nan 8.180 nan 0.000 0.507 149 K N 4.102 124.633 120.400 0.217 0.000 2.502 149 K HA 0.496 4.816 4.320 -0.000 0.000 0.254 149 K C -0.967 175.627 176.600 -0.010 0.000 0.947 149 K CA -0.684 55.642 56.287 0.065 0.000 0.834 149 K CB 1.694 34.191 32.500 -0.006 0.000 1.112 149 K HN 0.369 nan 8.250 nan 0.000 0.427 150 I N 3.447 123.947 120.570 -0.117 0.000 2.330 150 I HA 0.087 4.257 4.170 -0.000 0.000 0.286 150 I C -0.588 175.348 176.117 -0.303 0.000 1.025 150 I CA -0.393 60.691 61.300 -0.360 0.000 1.197 150 I CB 1.052 38.778 38.000 -0.458 0.000 1.358 150 I HN 0.645 nan 8.210 nan 0.000 0.467 151 D N 5.929 126.156 120.400 -0.288 0.000 2.812 151 D HA -0.176 4.464 4.640 -0.000 0.000 0.237 151 D C 1.186 177.429 176.300 -0.095 0.000 1.162 151 D CA 1.496 55.408 54.000 -0.147 0.000 0.740 151 D CB -0.761 40.023 40.800 -0.026 0.000 1.000 151 D HN 1.081 nan 8.370 nan 0.000 0.416 152 G N -0.620 108.125 108.800 -0.093 0.000 2.530 152 G HA2 -0.390 3.570 3.960 -0.000 0.000 0.247 152 G HA3 -0.390 3.570 3.960 -0.000 0.000 0.247 152 G C 0.590 175.461 174.900 -0.048 0.000 1.067 152 G CA 0.810 45.874 45.100 -0.060 0.000 0.650 152 G HN 0.717 nan 8.290 nan 0.000 0.531 153 S N 1.240 116.906 115.700 -0.057 0.000 2.523 153 S HA 0.446 4.916 4.470 -0.000 0.000 0.275 153 S C 0.243 174.825 174.600 -0.031 0.000 1.281 153 S CA -0.153 58.023 58.200 -0.041 0.000 1.050 153 S CB 1.744 64.918 63.200 -0.045 0.000 0.937 153 S HN 0.594 nan 8.310 nan 0.000 0.492 154 E N 2.746 122.943 120.200 -0.005 0.000 2.376 154 E HA 0.052 4.402 4.350 -0.000 0.000 0.266 154 E C -0.267 176.352 176.600 0.032 0.000 1.009 154 E CA -0.189 56.226 56.400 0.026 0.000 0.902 154 E CB 0.512 30.228 29.700 0.026 0.000 0.972 154 E HN 0.339 nan 8.360 nan 0.000 0.439 155 R N 3.900 124.443 120.500 0.073 0.000 2.360 155 R HA 0.122 4.462 4.340 -0.000 0.000 0.318 155 R C 0.125 176.478 176.300 0.089 0.000 0.950 155 R CA -0.146 55.986 56.100 0.054 0.000 0.837 155 R CB 1.281 31.600 30.300 0.032 0.000 1.165 155 R HN 0.784 nan 8.270 nan 0.000 0.458 156 Q N 1.188 121.024 119.800 0.059 0.000 2.324 156 Q HA -0.008 4.332 4.340 -0.000 0.000 0.207 156 Q C 0.013 176.041 176.000 0.047 0.000 0.928 156 Q CA 0.593 56.437 55.803 0.069 0.000 0.890 156 Q CB 0.320 29.091 28.738 0.056 0.000 1.001 156 Q HN 0.603 nan 8.270 nan 0.000 0.517 157 N N -1.126 117.587 118.700 0.022 0.000 2.524 157 N HA 0.392 5.132 4.740 -0.000 0.000 0.283 157 N C 0.496 175.993 175.510 -0.021 0.000 1.142 157 N CA 0.463 53.518 53.050 0.008 0.000 0.984 157 N CB 1.427 39.919 38.487 0.009 0.000 1.155 157 N HN 0.123 nan 8.380 nan 0.000 0.467 158 G N -0.673 108.110 108.800 -0.028 0.000 2.184 158 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.206 158 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.206 158 G C -0.452 174.390 174.900 -0.097 0.000 0.995 158 G CA 0.056 45.117 45.100 -0.065 0.000 0.651 158 G HN 0.611 nan 8.290 nan 0.000 0.511 159 V N 1.482 121.364 119.914 -0.054 0.000 2.481 159 V HA 0.741 4.861 4.120 -0.000 0.000 0.286 159 V C 0.488 176.603 176.094 0.035 0.000 1.042 159 V CA -0.497 61.787 62.300 -0.026 0.000 0.928 159 V CB 1.849 33.714 31.823 0.071 0.000 0.986 159 V HN 0.288 nan 8.190 nan 0.000 0.462 160 L N 4.752 126.004 121.223 0.048 0.000 2.406 160 L HA 0.533 4.873 4.340 -0.000 0.000 0.272 160 L C -0.624 176.303 176.870 0.095 0.000 0.980 160 L CA -0.296 54.587 54.840 0.072 0.000 0.831 160 L CB 1.906 43.993 42.059 0.046 0.000 1.253 160 L HN 0.731 nan 8.230 nan 0.000 0.406 161 N N 1.781 120.553 118.700 0.120 0.000 2.361 161 N HA 0.632 5.371 4.740 -0.000 0.000 0.302 161 N C -1.233 174.366 175.510 0.148 0.000 1.074 161 N CA -0.478 52.608 53.050 0.060 0.000 0.850 161 N CB 2.261 40.779 38.487 0.053 0.000 1.228 161 N HN 0.300 nan 8.380 nan 0.000 0.491 162 S N 0.890 116.602 115.700 0.019 0.000 2.533 162 S HA 0.447 4.917 4.470 -0.000 0.000 0.271 162 S C -1.717 172.997 174.600 0.191 0.000 1.143 162 S CA -0.679 57.680 58.200 0.265 0.000 0.891 162 S CB 0.852 64.168 63.200 0.193 0.000 1.105 162 S HN 0.505 nan 8.310 nan 0.000 0.468 163 W N 2.066 123.455 121.300 0.148 0.000 2.578 163 W HA 0.449 5.110 4.660 0.001 0.000 0.364 163 W C 0.525 177.146 176.519 0.170 0.000 1.144 163 W CA -0.821 56.632 57.345 0.181 0.000 1.242 163 W CB 1.657 31.220 29.460 0.171 0.000 1.382 163 W HN 0.781 nan 8.180 nan 0.000 0.625 164 T N -1.737 113.070 114.554 0.420 0.000 2.912 164 T HA 0.243 4.593 4.350 -0.000 0.000 0.280 164 T C -0.086 174.771 174.700 0.261 0.000 0.989 164 T CA -0.736 61.521 62.100 0.262 0.000 0.995 164 T CB 1.839 70.814 68.868 0.179 0.000 1.077 164 T HN 0.185 nan 8.240 nan 0.000 0.531 165 D N 0.352 120.827 120.400 0.126 0.000 2.398 165 D HA 0.099 4.739 4.640 -0.000 0.000 0.247 165 D C 0.198 176.403 176.300 -0.159 0.000 1.227 165 D CA -0.161 53.870 54.000 0.051 0.000 0.980 165 D CB 0.768 41.584 40.800 0.028 0.000 1.106 165 D HN 0.636 nan 8.370 nan 0.000 0.493 166 Q N 0.914 120.514 119.800 -0.334 0.000 2.332 166 Q HA -0.016 4.324 4.340 -0.000 0.000 0.263 166 Q C -0.340 175.496 176.000 -0.272 0.000 0.979 166 Q CA -0.175 55.270 55.803 -0.595 0.000 0.885 166 Q CB 0.760 29.202 28.738 -0.493 0.000 1.218 166 Q HN 0.316 nan 8.270 nan 0.000 0.405 167 D N 2.200 122.453 120.400 -0.246 0.000 2.390 167 D HA 0.001 4.641 4.640 -0.000 0.000 0.249 167 D C 0.032 176.282 176.300 -0.084 0.000 1.144 167 D CA 0.062 53.991 54.000 -0.119 0.000 0.880 167 D CB 1.200 41.947 40.800 -0.088 0.000 1.182 167 D HN 0.666 nan 8.370 nan 0.000 0.451 168 S N 3.738 119.410 115.700 -0.047 0.000 2.400 168 S HA -0.167 4.303 4.470 -0.000 0.000 0.232 168 S C 1.596 176.184 174.600 -0.019 0.000 1.025 168 S CA 0.915 59.101 58.200 -0.024 0.000 0.993 168 S CB 0.188 63.384 63.200 -0.006 0.000 0.808 168 S HN 0.573 nan 8.310 nan 0.000 0.478 169 K N 1.434 121.822 120.400 -0.020 0.000 1.997 169 K HA -0.073 4.247 4.320 -0.000 0.000 0.212 169 K C 1.373 177.959 176.600 -0.024 0.000 1.033 169 K CA 1.556 57.834 56.287 -0.014 0.000 0.950 169 K CB -0.140 32.356 32.500 -0.006 0.000 0.751 169 K HN 0.383 nan 8.250 nan 0.000 0.444 170 D N -0.495 119.888 120.400 -0.029 0.000 2.340 170 D HA 0.009 4.649 4.640 -0.000 0.000 0.217 170 D C -0.360 175.902 176.300 -0.064 0.000 1.081 170 D CA 0.279 54.258 54.000 -0.036 0.000 0.842 170 D CB 0.450 41.240 40.800 -0.016 0.000 0.934 170 D HN 0.186 nan 8.370 nan 0.000 0.511 171 S N -0.223 115.427 115.700 -0.083 0.000 3.521 171 S HA -0.187 4.283 4.470 -0.000 0.000 0.328 171 S C 0.653 175.184 174.600 -0.114 0.000 1.165 171 S CA 1.153 59.279 58.200 -0.122 0.000 0.941 171 S CB -2.483 60.637 63.200 -0.134 0.000 0.951 171 S HN 0.821 nan 8.310 nan 0.000 0.539 172 T N -1.649 112.852 114.554 -0.089 0.000 2.910 172 T HA 0.771 5.121 4.350 -0.000 0.000 0.279 172 T C -0.252 174.338 174.700 -0.184 0.000 0.989 172 T CA -0.647 61.451 62.100 -0.003 0.000 0.968 172 T CB 0.965 69.840 68.868 0.012 0.000 1.135 172 T HN 0.155 nan 8.240 nan 0.000 0.562 173 Y N -0.970 119.140 120.300 -0.318 0.000 2.630 173 Y HA 0.696 5.246 4.550 -0.000 0.000 0.337 173 Y C 0.407 175.863 175.900 -0.741 0.000 1.051 173 Y CA -0.911 56.904 58.100 -0.474 0.000 1.121 173 Y CB 2.555 40.683 38.460 -0.553 0.000 1.299 173 Y HN 0.781 nan 8.280 nan 0.000 0.498 174 S N 1.493 117.083 115.700 -0.184 0.000 2.569 174 S HA 0.820 5.290 4.470 -0.000 0.000 0.280 174 S C -1.356 173.309 174.600 0.108 0.000 1.111 174 S CA -0.808 57.365 58.200 -0.045 0.000 0.887 174 S CB 1.893 65.157 63.200 0.107 0.000 1.095 174 S HN 0.570 nan 8.310 nan 0.000 0.476 175 M N 0.262 119.907 119.600 0.075 0.000 2.520 175 M HA 0.782 5.262 4.480 -0.000 0.000 0.280 175 M C -1.294 174.974 176.300 -0.054 0.000 1.232 175 M CA -0.554 54.649 55.300 -0.161 0.000 0.892 175 M CB 1.734 33.831 32.600 -0.839 0.000 1.728 175 M HN 0.437 nan 8.290 nan 0.000 0.475 176 S N 0.552 116.246 115.700 -0.009 0.000 2.521 176 S HA 0.853 5.323 4.470 -0.000 0.000 0.295 176 S C -0.896 173.731 174.600 0.046 0.000 1.098 176 S CA -0.567 57.719 58.200 0.144 0.000 0.999 176 S CB 1.719 65.071 63.200 0.253 0.000 1.034 176 S HN 1.051 nan 8.310 nan 0.000 0.483 177 S N 1.749 117.536 115.700 0.144 0.000 2.449 177 S HA 0.671 5.141 4.470 -0.000 0.000 0.310 177 S C -0.824 173.991 174.600 0.359 0.000 1.096 177 S CA -0.392 57.951 58.200 0.238 0.000 1.095 177 S CB 0.669 64.063 63.200 0.322 0.000 1.007 177 S HN 0.793 nan 8.310 nan 0.000 0.474 178 T N 5.661 120.333 114.554 0.197 0.000 2.815 178 T HA 0.401 4.751 4.350 -0.000 0.000 0.289 178 T C -0.924 173.689 174.700 -0.144 0.000 1.000 178 T CA -0.442 61.695 62.100 0.061 0.000 0.958 178 T CB 0.965 69.846 68.868 0.021 0.000 0.944 178 T HN 0.535 nan 8.240 nan 0.000 0.442 179 L N 4.238 125.182 121.223 -0.464 0.000 2.264 179 L HA 0.589 4.929 4.340 -0.000 0.000 0.289 179 L C -0.288 176.351 176.870 -0.384 0.000 1.044 179 L CA 0.201 54.643 54.840 -0.663 0.000 0.807 179 L CB 0.804 42.011 42.059 -1.420 0.000 1.192 179 L HN 0.564 nan 8.230 nan 0.000 0.425 180 T N 6.630 121.041 114.554 -0.240 0.000 2.779 180 T HA 0.667 5.017 4.350 -0.000 0.000 0.280 180 T C -0.213 174.419 174.700 -0.114 0.000 0.987 180 T CA -0.321 61.681 62.100 -0.164 0.000 0.966 180 T CB 0.883 69.685 68.868 -0.110 0.000 0.933 180 T HN 0.466 nan 8.240 nan 0.000 0.442 181 L N 1.941 123.111 121.223 -0.088 0.000 2.279 181 L HA 0.656 4.996 4.340 -0.000 0.000 0.262 181 L C 0.901 177.775 176.870 0.006 0.000 1.019 181 L CA -1.348 53.486 54.840 -0.010 0.000 0.823 181 L CB 1.790 43.894 42.059 0.074 0.000 1.358 181 L HN 0.638 nan 8.230 nan 0.000 0.432 182 T N -3.108 111.472 114.554 0.043 0.000 2.899 182 T HA 0.114 4.464 4.350 -0.000 0.000 0.295 182 T C 0.858 175.607 174.700 0.082 0.000 1.033 182 T CA -0.537 61.589 62.100 0.043 0.000 1.084 182 T CB 1.337 70.234 68.868 0.049 0.000 0.979 182 T HN 0.717 nan 8.240 nan 0.000 0.532 183 K N 1.076 121.516 120.400 0.067 0.000 2.044 183 K HA -0.238 4.082 4.320 -0.000 0.000 0.210 183 K C 1.691 178.388 176.600 0.162 0.000 1.049 183 K CA 2.337 58.688 56.287 0.107 0.000 0.927 183 K CB -0.434 32.107 32.500 0.068 0.000 0.713 183 K HN 0.864 nan 8.250 nan 0.000 0.443 184 D N -0.025 120.443 120.400 0.112 0.000 2.219 184 D HA -0.193 4.447 4.640 -0.000 0.000 0.205 184 D C 1.796 178.174 176.300 0.131 0.000 0.970 184 D CA 1.068 55.129 54.000 0.102 0.000 0.851 184 D CB -0.385 40.453 40.800 0.063 0.000 0.943 184 D HN 0.315 nan 8.370 nan 0.000 0.488 185 E N 0.042 120.339 120.200 0.162 0.000 2.077 185 E HA -0.235 4.115 4.350 -0.000 0.000 0.193 185 E C 1.974 178.780 176.600 0.343 0.000 0.989 185 E CA 0.840 57.373 56.400 0.222 0.000 0.800 185 E CB -0.808 28.999 29.700 0.179 0.000 0.746 185 E HN 0.408 nan 8.360 nan 0.000 0.452 186 Y N 1.413 121.826 120.300 0.189 0.000 2.224 186 Y HA -0.109 4.441 4.550 -0.000 0.000 0.289 186 Y C 1.479 177.543 175.900 0.273 0.000 1.146 186 Y CA 2.123 60.364 58.100 0.235 0.000 1.182 186 Y CB 0.007 38.504 38.460 0.062 0.000 0.983 186 Y HN 0.149 nan 8.280 nan 0.000 0.524 187 E N -0.514 119.721 120.200 0.059 0.000 2.481 187 E HA 0.000 4.350 4.350 -0.000 0.000 0.195 187 E C 1.537 178.100 176.600 -0.063 0.000 1.047 187 E CA 0.038 56.403 56.400 -0.058 0.000 0.867 187 E CB 0.033 29.748 29.700 0.025 0.000 0.858 187 E HN 0.420 nan 8.360 nan 0.000 0.513 188 R N 0.682 121.150 120.500 -0.054 0.000 2.356 188 R HA 0.119 4.459 4.340 -0.000 0.000 0.234 188 R C 0.013 175.959 176.300 -0.590 0.000 0.929 188 R CA 0.306 56.256 56.100 -0.250 0.000 1.084 188 R CB 0.239 30.390 30.300 -0.249 0.000 1.105 188 R HN 0.166 nan 8.270 nan 0.000 0.515 189 H N -1.687 117.346 119.070 -0.062 0.000 2.980 189 H HA 0.133 4.689 4.556 0.000 0.000 0.367 189 H C -0.046 175.195 175.328 -0.145 0.000 1.206 189 H CA -0.671 55.294 56.048 -0.138 0.000 1.126 189 H CB 1.873 31.503 29.762 -0.220 0.000 1.838 189 H HN -0.080 nan 8.280 nan 0.000 0.552 190 N N 0.294 118.939 118.700 -0.093 0.000 2.445 190 N HA -0.005 4.735 4.740 -0.000 0.000 0.204 190 N C -0.533 174.879 175.510 -0.164 0.000 1.098 190 N CA 0.189 53.196 53.050 -0.072 0.000 0.859 190 N CB 0.948 39.402 38.487 -0.055 0.000 1.249 190 N HN 0.250 nan 8.380 nan 0.000 0.462 191 S N 0.606 116.107 115.700 -0.331 0.000 2.442 191 S HA 0.435 4.905 4.470 -0.000 0.000 0.297 191 S C -1.474 172.740 174.600 -0.643 0.000 1.131 191 S CA -0.350 57.627 58.200 -0.372 0.000 1.092 191 S CB 0.695 63.761 63.200 -0.224 0.000 0.998 191 S HN 0.178 nan 8.310 nan 0.000 0.478 192 Y N 1.446 121.477 120.300 -0.448 0.000 2.326 192 Y HA 0.436 4.986 4.550 -0.000 0.000 0.331 192 Y C 0.522 176.371 175.900 -0.084 0.000 0.962 192 Y CA -0.613 57.357 58.100 -0.217 0.000 1.167 192 Y CB 1.785 40.088 38.460 -0.261 0.000 1.148 192 Y HN 0.421 nan 8.280 nan 0.000 0.463 193 T N 3.214 117.841 114.554 0.121 0.000 2.848 193 T HA 0.496 4.845 4.350 -0.000 0.000 0.285 193 T C -0.928 173.696 174.700 -0.127 0.000 0.995 193 T CA -0.687 61.416 62.100 0.006 0.000 0.970 193 T CB 0.479 69.315 68.868 -0.053 0.000 0.976 193 T HN 0.738 nan 8.240 nan 0.000 0.441 194 c N 2.218 120.590 118.600 -0.380 0.000 2.408 194 c HA 0.816 5.386 4.570 -0.000 0.000 0.321 194 c C -0.352 173.482 174.090 -0.427 0.000 1.245 194 c CA -0.982 54.893 56.329 -0.757 0.000 1.523 194 c CB 0.287 41.963 42.510 -1.391 0.000 2.178 194 c HN 0.903 nan 8.230 nan 0.000 0.488 195 E N 1.619 121.604 120.200 -0.358 0.000 2.187 195 E HA 0.649 4.999 4.350 -0.000 0.000 0.268 195 E C -0.531 175.931 176.600 -0.231 0.000 0.896 195 E CA -0.356 55.907 56.400 -0.229 0.000 0.766 195 E CB 2.177 31.786 29.700 -0.150 0.000 1.142 195 E HN 0.982 nan 8.360 nan 0.000 0.408 196 A N 2.469 125.169 122.820 -0.200 0.000 2.331 196 A HA 0.601 4.921 4.320 -0.000 0.000 0.320 196 A C -0.517 176.989 177.584 -0.130 0.000 1.138 196 A CA -0.569 51.350 52.037 -0.195 0.000 0.790 196 A CB 1.420 20.268 19.000 -0.253 0.000 1.206 196 A HN 0.478 nan 8.150 nan 0.000 0.470 197 T N 2.703 117.199 114.554 -0.096 0.000 2.809 197 T HA 0.481 4.831 4.350 -0.000 0.000 0.284 197 T C -0.663 174.040 174.700 0.004 0.000 0.992 197 T CA -0.144 61.929 62.100 -0.045 0.000 0.957 197 T CB 0.316 69.161 68.868 -0.038 0.000 0.942 197 T HN 0.732 nan 8.240 nan 0.000 0.439 198 H N 1.769 120.773 119.070 -0.110 0.000 2.834 198 H HA 0.382 4.938 4.556 -0.000 0.000 0.369 198 H C 1.035 176.335 175.328 -0.048 0.000 1.174 198 H CA -0.834 55.154 56.048 -0.101 0.000 1.165 198 H CB 1.924 31.600 29.762 -0.144 0.000 1.820 198 H HN 0.567 nan 8.280 nan 0.000 0.558 199 K N 0.451 120.490 120.400 -0.602 0.000 2.103 199 K HA -0.122 4.198 4.320 -0.000 0.000 0.207 199 K C 1.228 177.676 176.600 -0.252 0.000 1.048 199 K CA 2.014 58.065 56.287 -0.393 0.000 0.930 199 K CB -0.293 31.949 32.500 -0.429 0.000 0.716 199 K HN 0.652 nan 8.250 nan 0.000 0.444 200 T N -1.404 112.994 114.554 -0.260 0.000 3.427 200 T HA 0.043 4.393 4.350 -0.000 0.000 0.256 200 T C 0.327 175.039 174.700 0.021 0.000 1.172 200 T CA 0.197 62.294 62.100 -0.005 0.000 1.018 200 T CB -0.200 68.782 68.868 0.190 0.000 0.981 200 T HN 0.141 nan 8.240 nan 0.000 0.555 201 S N -2.117 113.575 115.700 -0.013 0.000 2.633 201 S HA 0.406 4.876 4.470 -0.000 0.000 0.271 201 S C 0.373 174.962 174.600 -0.019 0.000 1.112 201 S CA -0.313 57.883 58.200 -0.005 0.000 0.828 201 S CB 1.030 64.235 63.200 0.008 0.000 1.086 201 S HN 0.141 nan 8.310 nan 0.000 0.461 202 T N 1.701 116.245 114.554 -0.017 0.000 2.988 202 T HA 0.210 4.560 4.350 -0.000 0.000 0.240 202 T C 0.694 175.381 174.700 -0.021 0.000 1.014 202 T CA 0.912 63.001 62.100 -0.020 0.000 1.155 202 T CB -0.315 68.543 68.868 -0.017 0.000 0.872 202 T HN 0.907 nan 8.240 nan 0.000 0.440 203 S N 3.114 118.802 115.700 -0.020 0.000 2.528 203 S HA 0.371 4.841 4.470 -0.000 0.000 0.277 203 S C -2.853 171.728 174.600 -0.032 0.000 1.297 203 S CA -1.363 56.822 58.200 -0.024 0.000 1.052 203 S CB 0.437 63.624 63.200 -0.021 0.000 0.917 203 S HN 0.041 nan 8.310 nan 0.000 0.492 204 P HA 0.177 nan 4.420 nan 0.000 0.265 204 P C -0.544 176.717 177.300 -0.066 0.000 1.193 204 P CA -0.133 62.933 63.100 -0.058 0.000 0.765 204 P CB 0.242 31.903 31.700 -0.065 0.000 0.823 205 I N 3.197 123.718 120.570 -0.082 0.000 2.363 205 I HA 0.091 4.261 4.170 -0.000 0.000 0.292 205 I C 0.111 176.162 176.117 -0.109 0.000 1.075 205 I CA -0.252 60.995 61.300 -0.088 0.000 1.333 205 I CB 0.405 38.343 38.000 -0.104 0.000 1.415 205 I HN 0.006 nan 8.210 nan 0.000 0.502 206 V N 7.546 127.406 119.914 -0.090 0.000 2.547 206 V HA 0.509 4.629 4.120 -0.000 0.000 0.299 206 V C 0.145 176.187 176.094 -0.087 0.000 1.040 206 V CA -0.646 61.595 62.300 -0.099 0.000 0.913 206 V CB 1.865 33.642 31.823 -0.076 0.000 0.992 206 V HN 0.543 nan 8.190 nan 0.000 0.449 207 K N 2.646 122.987 120.400 -0.100 0.000 2.513 207 K HA 0.719 5.039 4.320 -0.000 0.000 0.251 207 K C -0.968 175.616 176.600 -0.026 0.000 0.939 207 K CA -0.273 55.976 56.287 -0.062 0.000 0.793 207 K CB 2.363 34.812 32.500 -0.084 0.000 1.241 207 K HN 0.971 nan 8.250 nan 0.000 0.431 208 S N 1.305 117.028 115.700 0.038 0.000 2.588 208 S HA 0.802 5.272 4.470 -0.000 0.000 0.269 208 S C -1.045 173.664 174.600 0.182 0.000 1.157 208 S CA -0.962 57.290 58.200 0.087 0.000 0.824 208 S CB 1.359 64.554 63.200 -0.009 0.000 1.126 208 S HN 0.447 nan 8.310 nan 0.000 0.464 209 F N -0.490 119.537 119.950 0.128 0.000 2.613 209 F HA 0.786 5.312 4.527 -0.000 0.000 0.314 209 F C -1.116 174.784 175.800 0.165 0.000 1.075 209 F CA -0.963 57.111 58.000 0.124 0.000 0.945 209 F CB 1.194 40.271 39.000 0.129 0.000 1.310 209 F HN 0.728 nan 8.300 nan 0.000 0.467 210 N N 1.345 120.170 118.700 0.210 0.000 2.272 210 N HA 0.537 5.277 4.740 -0.000 0.000 0.305 210 N C -1.135 174.563 175.510 0.313 0.000 1.103 210 N CA -1.187 51.925 53.050 0.103 0.000 0.791 210 N CB 2.404 40.925 38.487 0.058 0.000 1.356 210 N HN 0.517 nan 8.380 nan 0.000 0.486 211 R N 0.000 120.651 120.500 0.252 0.000 2.786 211 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 211 R CA 0.000 56.254 56.100 0.256 0.000 0.921 211 R CB 0.000 30.417 30.300 0.195 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535