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 1n32_1_B DATA FIRST_RESID 7 DATA SEQUENCE VKELLEAGVH FGHERKRWNP KFARYIYAER NGIHIIDLQK TMEELERTFR DATA SEQUENCE FIEDLAMRGG TILFVGTKKQ AQDIVRMEAE RAGMPYVNQR WLGGMLTNFK DATA SEQUENCE TISQRVHRLE ELEALFASPE IEERPKKEQV RLKHELERLQ KYLSGFRLLK DATA SEQUENCE RLPDAIFVVD PTKEAIAVRE ARKLFIPVIA LADTDSDPDL VDYIIPGNDD DATA SEQUENCE AIRSIQLILS RAVDLIIQAR GGVVEPSPSY ALVQ 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 7 V HA 0.000 nan 4.120 nan 0.000 0.244 7 V C 0.000 176.065 176.094 -0.048 0.000 1.182 7 V CA 0.000 62.314 62.300 0.023 0.000 1.235 7 V CB 0.000 31.861 31.823 0.064 0.000 1.184 8 K N 0.391 120.743 120.400 -0.080 0.000 1.689 8 K HA 0.606 4.926 4.320 -0.000 0.000 0.264 8 K C -0.286 176.251 176.600 -0.105 0.000 0.619 8 K CA -0.065 56.163 56.287 -0.098 0.000 0.383 8 K CB -0.245 32.221 32.500 -0.056 0.000 2.089 8 K HN 0.524 nan 8.250 nan 0.000 0.708 9 E N 0.268 120.422 120.200 -0.076 0.000 7.548 9 E HA -0.129 4.221 4.350 -0.000 0.000 0.443 9 E C -0.228 176.318 176.600 -0.091 0.000 0.387 9 E CA 0.781 57.138 56.400 -0.072 0.000 0.714 9 E CB -0.588 29.072 29.700 -0.067 0.000 0.961 9 E HN 0.506 nan 8.360 nan 0.000 0.264 10 L N 1.883 123.063 121.223 -0.072 0.000 2.519 10 L HA 0.224 4.564 4.340 -0.000 0.000 0.194 10 L C 1.416 178.246 176.870 -0.067 0.000 1.072 10 L CA -0.113 54.683 54.840 -0.073 0.000 0.845 10 L CB -0.061 41.965 42.059 -0.054 0.000 1.138 10 L HN 0.434 nan 8.230 nan 0.000 0.487 11 L N 2.993 124.189 121.223 -0.046 0.000 2.544 11 L HA 0.044 4.384 4.340 -0.000 0.000 0.240 11 L C 0.449 177.297 176.870 -0.037 0.000 1.421 11 L CA -0.036 54.787 54.840 -0.027 0.000 1.206 11 L CB -0.314 41.738 42.059 -0.012 0.000 1.463 11 L HN 0.245 nan 8.230 nan 0.000 0.437 12 E N 0.702 120.854 120.200 -0.080 0.000 2.394 12 E HA 0.110 4.460 4.350 -0.000 0.000 0.191 12 E C 1.576 178.098 176.600 -0.130 0.000 1.044 12 E CA -0.062 56.258 56.400 -0.134 0.000 0.939 12 E CB 0.648 30.198 29.700 -0.250 0.000 1.089 12 E HN 0.449 nan 8.360 nan 0.000 0.456 13 A N 0.610 123.434 122.820 0.006 0.000 2.277 13 A HA 0.005 4.325 4.320 -0.000 0.000 0.208 13 A C 2.073 179.668 177.584 0.019 0.000 1.202 13 A CA 0.954 53.088 52.037 0.161 0.000 0.762 13 A CB -0.769 18.470 19.000 0.398 0.000 0.770 13 A HN 0.289 nan 8.150 nan 0.000 0.487 14 G N -1.152 107.633 108.800 -0.026 0.000 2.564 14 G HA2 0.125 4.085 3.960 -0.000 0.000 0.216 14 G HA3 0.125 4.085 3.960 -0.000 0.000 0.216 14 G C 0.711 175.569 174.900 -0.069 0.000 1.124 14 G CA 1.617 46.705 45.100 -0.019 0.000 0.764 14 G HN 0.847 nan 8.290 nan 0.000 0.550 15 V N -4.130 115.682 119.914 -0.170 0.000 5.398 15 V HA 0.355 4.475 4.120 -0.000 0.000 0.320 15 V C 0.569 176.353 176.094 -0.518 0.000 1.728 15 V CA -0.353 61.795 62.300 -0.254 0.000 0.788 15 V CB -0.273 31.510 31.823 -0.066 0.000 1.268 15 V HN 0.244 nan 8.190 nan 0.000 0.434 16 H N 1.163 119.953 119.070 -0.467 0.000 1.452 16 H HA -0.134 4.422 4.556 -0.000 0.000 0.090 16 H C 0.330 175.333 175.328 -0.542 0.000 2.831 16 H CA 1.533 57.352 56.048 -0.381 0.000 1.901 16 H CB -1.544 28.100 29.762 -0.196 0.000 2.257 16 H HN 1.938 nan 8.280 nan 0.000 0.961 17 F N -2.565 117.529 119.950 0.241 0.000 1.389 17 F HA -0.195 4.332 4.527 -0.000 0.000 0.067 17 F C 1.353 177.267 175.800 0.190 0.000 0.137 17 F CA 0.725 58.842 58.000 0.196 0.000 0.287 17 F CB -1.506 37.584 39.000 0.150 0.000 0.714 17 F HN 1.497 nan 8.300 nan 0.000 0.665 18 G N 1.722 110.999 108.800 0.794 0.000 2.557 18 G HA2 0.151 4.111 3.960 -0.000 0.000 0.299 18 G HA3 0.151 4.111 3.960 -0.000 0.000 0.299 18 G C -0.706 174.456 174.900 0.436 0.000 0.146 18 G CA 1.034 46.456 45.100 0.537 0.000 1.150 18 G HN 1.832 nan 8.290 nan 0.000 0.532 19 H N 1.006 120.202 119.070 0.209 0.000 3.037 19 H HA 0.472 5.028 4.556 -0.000 0.000 0.336 19 H C -0.401 174.994 175.328 0.111 0.000 1.323 19 H CA 0.047 56.168 56.048 0.122 0.000 1.159 19 H CB 1.280 31.082 29.762 0.067 0.000 1.882 19 H HN 0.597 nan 8.280 nan 0.000 0.535 20 E N 1.746 121.592 120.200 -0.589 0.000 7.423 20 E HA -0.170 4.180 4.350 -0.000 0.000 0.390 20 E C -0.237 176.332 176.600 -0.053 0.000 0.628 20 E CA 0.744 56.954 56.400 -0.316 0.000 1.042 20 E CB -0.555 29.047 29.700 -0.164 0.000 0.940 20 E HN 0.851 nan 8.360 nan 0.000 0.271 21 R N 2.168 122.635 120.500 -0.055 0.000 3.026 21 R HA 0.104 4.444 4.340 -0.000 0.000 0.284 21 R C 0.711 177.059 176.300 0.080 0.000 1.013 21 R CA 0.017 56.116 56.100 -0.002 0.000 1.188 21 R CB 0.438 30.728 30.300 -0.018 0.000 1.151 21 R HN 0.443 nan 8.270 nan 0.000 0.514 22 K N 0.994 121.406 120.400 0.020 0.000 2.292 22 K HA 0.033 4.353 4.320 -0.000 0.000 0.290 22 K C -0.564 176.088 176.600 0.087 0.000 1.083 22 K CA -0.342 55.969 56.287 0.040 0.000 0.918 22 K CB 0.325 32.730 32.500 -0.157 0.000 1.089 22 K HN 0.735 nan 8.250 nan 0.000 0.473 23 R N 2.702 123.328 120.500 0.210 0.000 2.399 23 R HA -0.032 4.308 4.340 -0.000 0.000 0.084 23 R C 0.291 176.862 176.300 0.451 0.000 0.516 23 R CA -0.204 56.063 56.100 0.278 0.000 0.771 23 R CB -1.900 28.484 30.300 0.139 0.000 1.035 23 R HN 0.578 nan 8.270 nan 0.000 0.539 24 W N 2.246 123.546 121.300 -0.000 0.000 0.862 24 W HA -0.234 4.426 4.660 -0.000 0.000 0.225 24 W C -0.256 176.215 176.519 -0.080 0.000 0.668 24 W CA 1.202 58.471 57.345 -0.126 0.000 1.123 24 W CB -1.146 28.120 29.460 -0.323 0.000 1.065 24 W HN 0.409 nan 8.180 nan 0.000 0.683 25 N N -0.074 118.442 118.700 -0.306 0.000 2.752 25 N HA 0.216 4.956 4.740 -0.000 0.000 0.268 25 N C -2.347 172.594 175.510 -0.948 0.000 1.190 25 N CA -1.000 51.717 53.050 -0.555 0.000 0.897 25 N CB 1.573 39.930 38.487 -0.215 0.000 1.515 25 N HN -0.196 nan 8.380 nan 0.000 0.567 26 P HA -0.200 nan 4.420 nan 0.000 0.218 26 P C 0.594 177.529 177.300 -0.608 0.000 1.146 26 P CA 1.191 63.353 63.100 -1.563 0.000 0.820 26 P CB 0.248 31.317 31.700 -1.051 0.000 0.778 27 K N -1.546 118.615 120.400 -0.399 0.000 2.057 27 K HA -0.128 4.192 4.320 -0.000 0.000 0.207 27 K C 1.714 178.190 176.600 -0.206 0.000 1.049 27 K CA 1.152 57.295 56.287 -0.239 0.000 0.931 27 K CB -0.670 31.728 32.500 -0.171 0.000 0.714 27 K HN 0.151 nan 8.250 nan 0.000 0.440 28 F N 1.317 121.125 119.950 -0.237 0.000 2.805 28 F HA 0.001 4.528 4.527 -0.000 0.000 0.301 28 F C 1.743 177.498 175.800 -0.076 0.000 1.196 28 F CA -0.055 57.858 58.000 -0.146 0.000 1.439 28 F CB -0.031 38.963 39.000 -0.010 0.000 1.117 28 F HN -0.031 nan 8.300 nan 0.000 0.581 29 A N 1.054 123.876 122.820 0.004 0.000 2.015 29 A HA -0.199 4.121 4.320 -0.000 0.000 0.219 29 A C 2.399 179.975 177.584 -0.013 0.000 1.163 29 A CA 1.485 53.623 52.037 0.167 0.000 0.646 29 A CB -0.659 18.501 19.000 0.267 0.000 0.806 29 A HN 0.585 nan 8.150 nan 0.000 0.448 30 R N -1.371 118.971 120.500 -0.264 0.000 2.120 30 R HA -0.139 4.201 4.340 -0.000 0.000 0.234 30 R C 1.123 177.317 176.300 -0.176 0.000 1.123 30 R CA 1.822 57.752 56.100 -0.283 0.000 0.975 30 R CB -0.693 29.323 30.300 -0.474 0.000 0.866 30 R HN 0.600 nan 8.270 nan 0.000 0.446 31 Y N 0.990 121.152 120.300 -0.229 0.000 2.470 31 Y HA 0.342 4.892 4.550 -0.000 0.000 0.284 31 Y C 0.504 176.428 175.900 0.041 0.000 1.188 31 Y CA -0.913 57.059 58.100 -0.214 0.000 1.269 31 Y CB 0.320 38.395 38.460 -0.642 0.000 1.094 31 Y HN -0.049 nan 8.280 nan 0.000 0.518 32 I N -0.693 120.026 120.570 0.249 0.000 2.412 32 I HA 0.043 4.213 4.170 -0.000 0.000 0.296 32 I C 0.337 176.629 176.117 0.292 0.000 0.987 32 I CA -0.691 60.810 61.300 0.335 0.000 1.180 32 I CB 1.383 39.609 38.000 0.376 0.000 1.340 32 I HN 0.067 nan 8.210 nan 0.000 0.455 33 Y N 5.502 125.897 120.300 0.157 0.000 2.266 33 Y HA 0.475 5.025 4.550 -0.000 0.000 0.294 33 Y C 0.758 176.694 175.900 0.061 0.000 1.127 33 Y CA 0.705 58.857 58.100 0.087 0.000 1.140 33 Y CB 0.519 39.010 38.460 0.052 0.000 1.071 33 Y HN 0.653 nan 8.280 nan 0.000 0.525 34 A N -0.581 122.304 122.820 0.108 0.000 2.490 34 A HA 0.453 4.773 4.320 -0.000 0.000 0.292 34 A C -1.549 176.034 177.584 -0.002 0.000 1.047 34 A CA -0.856 51.166 52.037 -0.025 0.000 0.632 34 A CB 0.355 19.273 19.000 -0.137 0.000 1.323 34 A HN 0.139 nan 8.150 nan 0.000 0.448 35 E N 0.433 120.567 120.200 -0.110 0.000 2.145 35 E HA 0.562 4.912 4.350 -0.000 0.000 0.270 35 E C -0.977 175.554 176.600 -0.115 0.000 0.906 35 E CA -0.545 55.746 56.400 -0.181 0.000 0.761 35 E CB 1.894 31.372 29.700 -0.369 0.000 1.116 35 E HN 0.443 nan 8.360 nan 0.000 0.408 36 R N 2.891 123.349 120.500 -0.071 0.000 2.476 36 R HA 0.304 4.644 4.340 -0.000 0.000 0.305 36 R C -0.608 175.669 176.300 -0.039 0.000 0.965 36 R CA -0.866 55.207 56.100 -0.046 0.000 0.867 36 R CB 0.996 31.285 30.300 -0.018 0.000 1.176 36 R HN 0.524 nan 8.270 nan 0.000 0.447 37 N N 1.593 120.266 118.700 -0.045 0.000 2.714 37 N HA -0.199 4.541 4.740 -0.000 0.000 0.253 37 N C 0.269 175.752 175.510 -0.045 0.000 1.024 37 N CA 1.578 54.607 53.050 -0.035 0.000 0.726 37 N CB -0.922 37.558 38.487 -0.012 0.000 0.908 37 N HN 1.136 nan 8.380 nan 0.000 0.542 38 G N -0.280 108.471 108.800 -0.082 0.000 2.860 38 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.553 38 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.553 38 G C -0.111 174.731 174.900 -0.096 0.000 1.439 38 G CA -0.275 44.763 45.100 -0.104 0.000 0.879 38 G HN 1.125 nan 8.290 nan 0.000 0.545 39 I N -1.371 119.140 120.570 -0.098 0.000 8.587 39 I HA -0.190 3.980 4.170 -0.000 0.000 0.126 39 I C 0.133 176.231 176.117 -0.031 0.000 1.857 39 I CA 0.288 61.578 61.300 -0.017 0.000 2.041 39 I CB -0.868 37.154 38.000 0.038 0.000 3.855 39 I HN 0.915 nan 8.210 nan 0.000 0.170 40 H N 6.190 125.286 119.070 0.044 0.000 2.683 40 H HA 0.574 5.130 4.556 -0.000 0.000 0.339 40 H C 0.199 175.631 175.328 0.174 0.000 1.081 40 H CA -0.159 55.942 56.048 0.088 0.000 1.432 40 H CB 0.857 30.696 29.762 0.129 0.000 1.462 40 H HN 0.343 nan 8.280 nan 0.000 0.557 41 I N 4.722 125.462 120.570 0.283 0.000 2.330 41 I HA 0.135 4.305 4.170 -0.000 0.000 0.286 41 I C 0.040 176.366 176.117 0.348 0.000 1.025 41 I CA -0.372 61.098 61.300 0.284 0.000 1.197 41 I CB 0.459 38.536 38.000 0.128 0.000 1.358 41 I HN 0.434 nan 8.210 nan 0.000 0.467 42 I N 5.296 126.117 120.570 0.419 0.000 2.821 42 I HA -0.108 4.062 4.170 -0.000 0.000 0.294 42 I C 0.975 177.281 176.117 0.315 0.000 1.210 42 I CA 0.506 62.062 61.300 0.427 0.000 1.430 42 I CB 0.076 38.353 38.000 0.462 0.000 1.356 42 I HN 0.595 nan 8.210 nan 0.000 0.563 43 D N 7.495 128.066 120.400 0.286 0.000 2.342 43 D HA 0.036 4.676 4.640 -0.000 0.000 0.260 43 D C 1.024 177.380 176.300 0.092 0.000 1.278 43 D CA -0.016 54.082 54.000 0.163 0.000 0.910 43 D CB 0.911 41.866 40.800 0.258 0.000 1.079 43 D HN 0.468 nan 8.370 nan 0.000 0.496 44 L N 3.490 124.727 121.223 0.024 0.000 2.046 44 L HA -0.253 4.087 4.340 -0.000 0.000 0.208 44 L C 2.563 179.428 176.870 -0.009 0.000 1.077 44 L CA 1.008 55.867 54.840 0.032 0.000 0.747 44 L CB -0.424 41.651 42.059 0.026 0.000 0.896 44 L HN 0.464 nan 8.230 nan 0.000 0.432 45 Q N 0.427 120.207 119.800 -0.034 0.000 2.156 45 Q HA -0.286 4.054 4.340 -0.000 0.000 0.211 45 Q C 2.152 178.148 176.000 -0.007 0.000 0.995 45 Q CA 1.872 57.662 55.803 -0.022 0.000 0.877 45 Q CB -0.269 28.463 28.738 -0.009 0.000 0.920 45 Q HN 0.531 nan 8.270 nan 0.000 0.416 46 K N -0.247 120.160 120.400 0.012 0.000 2.116 46 K HA -0.017 4.303 4.320 -0.000 0.000 0.203 46 K C 2.245 178.806 176.600 -0.064 0.000 1.052 46 K CA 1.340 57.623 56.287 -0.006 0.000 0.952 46 K CB -0.019 32.506 32.500 0.042 0.000 0.729 46 K HN 0.150 nan 8.250 nan 0.000 0.446 47 T N 1.971 116.505 114.554 -0.033 0.000 2.665 47 T HA -0.189 4.161 4.350 -0.000 0.000 0.268 47 T C 1.873 176.548 174.700 -0.042 0.000 1.035 47 T CA 1.308 63.394 62.100 -0.023 0.000 1.151 47 T CB -0.086 68.813 68.868 0.052 0.000 0.862 47 T HN 0.092 nan 8.240 nan 0.000 0.438 48 M N 1.212 120.783 119.600 -0.049 0.000 2.180 48 M HA -0.132 4.348 4.480 -0.000 0.000 0.260 48 M C 2.350 178.614 176.300 -0.060 0.000 1.071 48 M CA 1.775 57.033 55.300 -0.070 0.000 1.096 48 M CB -1.319 31.244 32.600 -0.063 0.000 1.276 48 M HN 0.352 nan 8.290 nan 0.000 0.426 49 E N -0.166 120.010 120.200 -0.040 0.000 2.136 49 E HA -0.256 4.094 4.350 -0.000 0.000 0.208 49 E C 1.913 178.505 176.600 -0.014 0.000 1.035 49 E CA 1.622 58.009 56.400 -0.022 0.000 0.838 49 E CB -0.159 29.535 29.700 -0.009 0.000 0.748 49 E HN 0.428 nan 8.360 nan 0.000 0.459 50 E N 0.334 120.511 120.200 -0.038 0.000 2.106 50 E HA -0.114 4.236 4.350 -0.000 0.000 0.192 50 E C 2.285 178.920 176.600 0.058 0.000 0.984 50 E CA 0.515 56.904 56.400 -0.018 0.000 0.806 50 E CB -0.179 29.451 29.700 -0.117 0.000 0.750 50 E HN 0.313 nan 8.360 nan 0.000 0.458 51 L N 1.172 122.411 121.223 0.027 0.000 1.989 51 L HA -0.209 4.131 4.340 -0.000 0.000 0.211 51 L C 2.696 179.592 176.870 0.044 0.000 1.071 51 L CA 1.438 56.299 54.840 0.034 0.000 0.749 51 L CB -0.500 41.422 42.059 -0.228 0.000 0.890 51 L HN 0.128 nan 8.230 nan 0.000 0.431 52 E N 0.720 120.897 120.200 -0.039 0.000 2.048 52 E HA -0.328 4.022 4.350 -0.000 0.000 0.202 52 E C 2.285 178.949 176.600 0.107 0.000 1.021 52 E CA 2.125 58.527 56.400 0.003 0.000 0.825 52 E CB -0.146 29.548 29.700 -0.009 0.000 0.756 52 E HN 0.353 nan 8.360 nan 0.000 0.454 53 R N -0.455 120.114 120.500 0.115 0.000 2.073 53 R HA -0.102 4.238 4.340 -0.000 0.000 0.234 53 R C 2.451 178.882 176.300 0.219 0.000 1.134 53 R CA 2.074 58.268 56.100 0.157 0.000 0.952 53 R CB -0.416 29.971 30.300 0.145 0.000 0.850 53 R HN 0.150 nan 8.270 nan 0.000 0.433 54 T N 0.837 115.545 114.554 0.257 0.000 2.643 54 T HA -0.137 4.213 4.350 -0.000 0.000 0.264 54 T C 1.504 176.338 174.700 0.224 0.000 1.045 54 T CA 1.737 63.986 62.100 0.249 0.000 1.155 54 T CB -0.423 68.602 68.868 0.262 0.000 0.863 54 T HN 0.132 nan 8.240 nan 0.000 0.420 55 F N 1.804 121.788 119.950 0.057 0.000 2.115 55 F HA -0.127 4.400 4.527 -0.000 0.000 0.300 55 F C 2.541 178.349 175.800 0.013 0.000 1.092 55 F CA 0.994 59.024 58.000 0.050 0.000 1.245 55 F CB -0.586 38.446 39.000 0.054 0.000 0.995 55 F HN 0.045 nan 8.300 nan 0.000 0.481 56 R N -0.730 119.896 120.500 0.209 0.000 2.103 56 R HA -0.256 4.084 4.340 -0.000 0.000 0.234 56 R C 2.263 178.571 176.300 0.012 0.000 1.132 56 R CA 2.131 58.292 56.100 0.101 0.000 0.925 56 R CB -1.330 29.033 30.300 0.105 0.000 0.842 56 R HN 0.307 nan 8.270 nan 0.000 0.430 57 F N 1.906 121.755 119.950 -0.167 0.000 2.115 57 F HA -0.264 4.263 4.527 -0.000 0.000 0.300 57 F C 1.997 177.631 175.800 -0.276 0.000 1.092 57 F CA 1.520 59.311 58.000 -0.347 0.000 1.245 57 F CB -0.302 38.130 39.000 -0.947 0.000 0.995 57 F HN -0.030 nan 8.300 nan 0.000 0.481 58 I N 0.849 121.240 120.570 -0.298 0.000 2.076 58 I HA -0.337 3.833 4.170 -0.000 0.000 0.237 58 I C 2.605 178.551 176.117 -0.285 0.000 1.059 58 I CA 2.025 63.128 61.300 -0.328 0.000 1.317 58 I CB -1.103 36.766 38.000 -0.220 0.000 1.037 58 I HN 0.300 nan 8.210 nan 0.000 0.398 59 E N 1.364 121.474 120.200 -0.151 0.000 2.033 59 E HA -0.347 4.003 4.350 -0.000 0.000 0.199 59 E C 1.872 178.386 176.600 -0.143 0.000 1.011 59 E CA 1.871 58.212 56.400 -0.098 0.000 0.815 59 E CB -0.720 28.968 29.700 -0.021 0.000 0.755 59 E HN 0.474 nan 8.360 nan 0.000 0.451 60 D N 1.090 121.394 120.400 -0.161 0.000 2.154 60 D HA -0.209 4.431 4.640 -0.000 0.000 0.190 60 D C 2.057 178.224 176.300 -0.223 0.000 1.003 60 D CA 1.589 55.491 54.000 -0.163 0.000 0.849 60 D CB -0.075 40.632 40.800 -0.155 0.000 0.942 60 D HN 0.284 nan 8.370 nan 0.000 0.446 61 L N -0.026 120.963 121.223 -0.390 0.000 2.492 61 L HA 0.038 4.378 4.340 -0.000 0.000 0.223 61 L C 2.502 179.226 176.870 -0.243 0.000 1.132 61 L CA 0.562 55.174 54.840 -0.381 0.000 0.850 61 L CB -0.355 41.292 42.059 -0.686 0.000 0.966 61 L HN 0.031 nan 8.230 nan 0.000 0.454 62 A N 1.155 123.851 122.820 -0.206 0.000 1.878 62 A HA -0.090 4.230 4.320 -0.000 0.000 0.213 62 A C 1.893 179.429 177.584 -0.079 0.000 1.192 62 A CA 0.599 52.566 52.037 -0.117 0.000 0.619 62 A CB -0.278 18.667 19.000 -0.092 0.000 0.837 62 A HN 0.469 nan 8.150 nan 0.000 0.446 63 M N -1.356 118.197 119.600 -0.079 0.000 3.131 63 M HA 0.357 4.837 4.480 -0.000 0.000 0.213 63 M C 0.686 176.954 176.300 -0.054 0.000 1.307 63 M CA 0.605 55.874 55.300 -0.053 0.000 1.263 63 M CB -0.133 32.442 32.600 -0.042 0.000 1.419 63 M HN 0.303 nan 8.290 nan 0.000 0.446 64 R N 0.126 120.589 120.500 -0.063 0.000 2.496 64 R HA 0.247 4.587 4.340 -0.000 0.000 0.369 64 R C 0.592 176.864 176.300 -0.046 0.000 0.896 64 R CA 0.626 56.693 56.100 -0.055 0.000 1.147 64 R CB 0.691 30.948 30.300 -0.073 0.000 1.697 64 R HN 0.693 nan 8.270 nan 0.000 0.518 65 G N 0.570 109.345 108.800 -0.043 0.000 2.160 65 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.244 65 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.244 65 G C 0.211 175.091 174.900 -0.033 0.000 1.022 65 G CA -0.015 45.066 45.100 -0.030 0.000 0.741 65 G HN 0.494 nan 8.290 nan 0.000 0.508 66 G N 0.002 108.771 108.800 -0.052 0.000 2.378 66 G HA2 0.526 4.486 3.960 -0.000 0.000 0.255 66 G HA3 0.526 4.486 3.960 -0.000 0.000 0.255 66 G C 0.303 175.187 174.900 -0.026 0.000 1.270 66 G CA 0.677 45.744 45.100 -0.055 0.000 0.876 66 G HN 0.638 nan 8.290 nan 0.000 0.521 67 T N 2.980 117.526 114.554 -0.013 0.000 2.743 67 T HA 0.432 4.782 4.350 -0.000 0.000 0.293 67 T C 0.316 175.031 174.700 0.026 0.000 0.945 67 T CA 0.083 62.190 62.100 0.011 0.000 1.030 67 T CB 0.800 69.665 68.868 -0.005 0.000 0.912 67 T HN 0.301 nan 8.240 nan 0.000 0.483 68 I N 3.391 124.000 120.570 0.065 0.000 2.433 68 I HA 0.419 4.589 4.170 -0.000 0.000 0.292 68 I C -0.482 175.710 176.117 0.124 0.000 1.001 68 I CA -0.959 60.371 61.300 0.050 0.000 1.119 68 I CB 2.098 40.091 38.000 -0.011 0.000 1.289 68 I HN 0.368 nan 8.210 nan 0.000 0.438 69 L N 6.195 127.477 121.223 0.098 0.000 2.282 69 L HA 0.506 4.846 4.340 -0.000 0.000 0.288 69 L C -1.231 175.759 176.870 0.200 0.000 1.033 69 L CA -0.497 54.477 54.840 0.225 0.000 0.807 69 L CB 0.953 43.158 42.059 0.243 0.000 1.209 69 L HN 0.383 nan 8.230 nan 0.000 0.423 70 F N 4.319 124.412 119.950 0.239 0.000 2.410 70 F HA 0.415 4.942 4.527 -0.000 0.000 0.349 70 F C 0.055 176.017 175.800 0.270 0.000 1.117 70 F CA -0.475 57.660 58.000 0.224 0.000 1.104 70 F CB 1.673 40.741 39.000 0.114 0.000 1.122 70 F HN 0.026 nan 8.300 nan 0.000 0.483 71 V N 2.299 122.442 119.914 0.382 0.000 2.443 71 V HA 0.765 4.885 4.120 -0.000 0.000 0.293 71 V C 0.035 176.274 176.094 0.242 0.000 1.021 71 V CA -0.793 61.705 62.300 0.330 0.000 0.848 71 V CB 1.435 33.410 31.823 0.254 0.000 0.998 71 V HN 0.906 nan 8.190 nan 0.000 0.424 72 G N 1.648 110.580 108.800 0.221 0.000 3.317 72 G HA2 0.365 4.325 3.960 -0.000 0.000 0.308 72 G HA3 0.365 4.325 3.960 -0.000 0.000 0.308 72 G C 0.230 175.205 174.900 0.126 0.000 1.535 72 G CA -0.038 45.149 45.100 0.144 0.000 0.788 72 G HN 0.530 nan 8.290 nan 0.000 0.478 73 T N 0.285 114.913 114.554 0.122 0.000 3.014 73 T HA 0.027 4.377 4.350 -0.000 0.000 0.263 73 T C 1.469 176.213 174.700 0.074 0.000 1.078 73 T CA 0.313 62.480 62.100 0.113 0.000 1.135 73 T CB -0.065 68.877 68.868 0.123 0.000 0.895 73 T HN 0.423 nan 8.240 nan 0.000 0.480 74 K N 2.756 123.191 120.400 0.058 0.000 2.272 74 K HA -0.122 4.198 4.320 -0.000 0.000 0.259 74 K C 1.346 177.969 176.600 0.038 0.000 1.280 74 K CA 0.108 56.420 56.287 0.042 0.000 1.275 74 K CB 0.187 32.708 32.500 0.034 0.000 0.800 74 K HN -0.110 nan 8.250 nan 0.000 0.484 75 K N 2.461 122.884 120.400 0.039 0.000 2.242 75 K HA -0.271 4.049 4.320 -0.000 0.000 0.206 75 K C 1.540 178.154 176.600 0.023 0.000 1.045 75 K CA 1.294 57.602 56.287 0.035 0.000 0.930 75 K CB 0.036 32.557 32.500 0.035 0.000 0.726 75 K HN 0.698 nan 8.250 nan 0.000 0.462 76 Q N 0.265 120.078 119.800 0.021 0.000 1.956 76 Q HA -0.126 4.214 4.340 -0.000 0.000 0.208 76 Q C 0.516 176.516 176.000 0.001 0.000 0.998 76 Q CA 1.992 57.802 55.803 0.012 0.000 0.855 76 Q CB -0.186 28.560 28.738 0.013 0.000 0.928 76 Q HN 0.207 nan 8.270 nan 0.000 0.418 77 A N 1.319 124.138 122.820 -0.002 0.000 3.181 77 A HA 0.124 4.444 4.320 -0.000 0.000 0.293 77 A C 1.059 178.636 177.584 -0.011 0.000 1.346 77 A CA -0.214 51.814 52.037 -0.015 0.000 1.018 77 A CB -0.110 18.876 19.000 -0.024 0.000 1.093 77 A HN 0.515 nan 8.150 nan 0.000 0.629 78 Q N -0.392 119.406 119.800 -0.003 0.000 2.472 78 Q HA -0.080 4.260 4.340 -0.000 0.000 0.208 78 Q C 0.278 176.256 176.000 -0.036 0.000 0.958 78 Q CA 1.080 56.885 55.803 0.003 0.000 0.932 78 Q CB 0.240 28.993 28.738 0.026 0.000 1.007 78 Q HN 0.666 nan 8.270 nan 0.000 0.508 79 D N -0.260 120.107 120.400 -0.054 0.000 2.597 79 D HA 0.070 4.710 4.640 -0.000 0.000 0.261 79 D C 1.531 177.756 176.300 -0.125 0.000 1.023 79 D CA 0.193 54.140 54.000 -0.089 0.000 0.927 79 D CB 0.233 40.998 40.800 -0.058 0.000 1.168 79 D HN 0.243 nan 8.370 nan 0.000 0.491 80 I N 1.405 121.916 120.570 -0.098 0.000 3.102 80 I HA -0.162 4.008 4.170 -0.000 0.000 0.278 80 I C 1.862 177.881 176.117 -0.164 0.000 1.316 80 I CA 0.334 61.564 61.300 -0.116 0.000 1.425 80 I CB 0.086 38.032 38.000 -0.089 0.000 1.073 80 I HN -0.117 nan 8.210 nan 0.000 0.503 81 V N 1.212 121.020 119.914 -0.177 0.000 2.403 81 V HA -0.155 3.965 4.120 -0.000 0.000 0.239 81 V C 2.503 178.359 176.094 -0.398 0.000 1.041 81 V CA 1.454 63.625 62.300 -0.215 0.000 1.051 81 V CB -0.564 31.209 31.823 -0.083 0.000 0.704 81 V HN 0.428 nan 8.190 nan 0.000 0.472 82 R N 0.817 120.986 120.500 -0.552 0.000 2.103 82 R HA -0.181 4.159 4.340 -0.000 0.000 0.242 82 R C 2.140 178.100 176.300 -0.567 0.000 1.142 82 R CA 2.020 57.504 56.100 -1.028 0.000 0.960 82 R CB -0.808 28.802 30.300 -1.150 0.000 0.858 82 R HN 0.341 nan 8.270 nan 0.000 0.439 83 M N 0.947 120.330 119.600 -0.362 0.000 2.286 83 M HA -0.171 4.309 4.480 -0.000 0.000 0.262 83 M C 2.257 178.401 176.300 -0.260 0.000 1.071 83 M CA 1.909 57.066 55.300 -0.239 0.000 1.091 83 M CB -0.508 31.989 32.600 -0.171 0.000 1.260 83 M HN 0.196 nan 8.290 nan 0.000 0.442 84 E N 0.418 120.434 120.200 -0.306 0.000 2.171 84 E HA -0.195 4.155 4.350 -0.000 0.000 0.197 84 E C 1.969 178.250 176.600 -0.531 0.000 0.997 84 E CA 1.546 57.728 56.400 -0.362 0.000 0.810 84 E CB -0.518 28.948 29.700 -0.390 0.000 0.738 84 E HN 0.559 nan 8.360 nan 0.000 0.467 85 A N 1.686 124.120 122.820 -0.643 0.000 1.841 85 A HA -0.211 4.109 4.320 -0.000 0.000 0.214 85 A C 2.073 179.531 177.584 -0.210 0.000 1.195 85 A CA 1.537 53.200 52.037 -0.623 0.000 0.611 85 A CB -0.510 18.301 19.000 -0.315 0.000 0.835 85 A HN 0.214 nan 8.150 nan 0.000 0.443 86 E N -0.751 119.381 120.200 -0.112 0.000 2.153 86 E HA -0.134 4.216 4.350 -0.000 0.000 0.194 86 E C 1.636 178.203 176.600 -0.055 0.000 0.988 86 E CA 0.434 56.827 56.400 -0.012 0.000 0.811 86 E CB -0.119 29.582 29.700 0.002 0.000 0.746 86 E HN 0.253 nan 8.360 nan 0.000 0.466 87 R N 0.962 121.394 120.500 -0.113 0.000 2.858 87 R HA 0.147 4.487 4.340 -0.000 0.000 0.228 87 R C -0.909 175.343 176.300 -0.081 0.000 1.471 87 R CA 0.270 56.315 56.100 -0.092 0.000 1.342 87 R CB -0.680 29.552 30.300 -0.114 0.000 1.152 87 R HN 0.109 nan 8.270 nan 0.000 0.521 88 A N -3.181 119.601 122.820 -0.062 0.000 2.549 88 A HA 0.417 4.737 4.320 -0.000 0.000 0.291 88 A C 0.737 178.324 177.584 0.004 0.000 1.034 88 A CA -0.230 51.791 52.037 -0.026 0.000 0.655 88 A CB -0.125 18.858 19.000 -0.028 0.000 1.299 88 A HN 0.121 nan 8.150 nan 0.000 0.427 89 G N 0.499 109.315 108.800 0.026 0.000 2.446 89 G HA2 0.086 4.046 3.960 -0.000 0.000 0.217 89 G HA3 0.086 4.046 3.960 -0.000 0.000 0.217 89 G C 0.908 175.844 174.900 0.060 0.000 1.168 89 G CA 1.250 46.370 45.100 0.033 0.000 0.771 89 G HN 0.872 nan 8.290 nan 0.000 0.551 90 M N 1.274 120.938 119.600 0.107 0.000 2.148 90 M HA -0.050 4.429 4.480 -0.000 0.000 0.443 90 M C -2.289 174.129 176.300 0.197 0.000 1.197 90 M CA -0.559 54.864 55.300 0.205 0.000 0.698 90 M CB -0.955 31.888 32.600 0.405 0.000 1.885 90 M HN -0.012 nan 8.290 nan 0.000 0.540 91 P HA 0.541 nan 4.420 nan 0.000 0.297 91 P C -1.387 176.098 177.300 0.307 0.000 1.303 91 P CA -0.141 63.027 63.100 0.114 0.000 0.753 91 P CB 0.657 32.370 31.700 0.020 0.000 1.281 92 Y N -4.870 115.560 120.300 0.217 0.000 2.687 92 Y HA 0.591 5.141 4.550 -0.000 0.000 0.338 92 Y C -2.171 173.886 175.900 0.262 0.000 1.189 92 Y CA -1.348 56.906 58.100 0.257 0.000 1.097 92 Y CB 0.088 38.639 38.460 0.150 0.000 1.342 92 Y HN 0.003 nan 8.280 nan 0.000 0.461 93 V N 3.575 123.814 119.914 0.542 0.000 2.325 93 V HA 0.279 4.399 4.120 -0.000 0.000 0.280 93 V C -0.249 176.101 176.094 0.427 0.000 1.016 93 V CA -0.337 62.214 62.300 0.418 0.000 0.818 93 V CB 0.834 32.893 31.823 0.393 0.000 1.019 93 V HN 0.928 nan 8.190 nan 0.000 0.434 94 N N 2.832 121.804 118.700 0.453 0.000 2.333 94 N HA -0.015 4.725 4.740 -0.000 0.000 0.183 94 N C 1.673 177.310 175.510 0.212 0.000 1.030 94 N CA 0.941 54.160 53.050 0.282 0.000 0.867 94 N CB 0.304 38.936 38.487 0.243 0.000 1.027 94 N HN 0.560 nan 8.380 nan 0.000 0.435 95 Q N 0.147 120.091 119.800 0.239 0.000 1.742 95 Q HA 0.085 4.425 4.340 -0.000 0.000 0.336 95 Q C 0.061 176.149 176.000 0.147 0.000 0.966 95 Q CA 1.352 57.285 55.803 0.217 0.000 0.893 95 Q CB -0.220 28.739 28.738 0.368 0.000 0.927 95 Q HN 0.076 nan 8.270 nan 0.000 0.417 96 R N -1.149 119.388 120.500 0.061 0.000 2.628 96 R HA 0.238 4.578 4.340 -0.000 0.000 0.288 96 R C -1.635 174.638 176.300 -0.044 0.000 0.980 96 R CA -0.442 55.645 56.100 -0.021 0.000 0.891 96 R CB 0.924 31.128 30.300 -0.159 0.000 1.188 96 R HN 0.188 nan 8.270 nan 0.000 0.450 97 W N 5.530 126.767 121.300 -0.105 0.000 2.311 97 W HA 0.357 5.017 4.660 -0.000 0.000 0.310 97 W C -0.626 175.797 176.519 -0.159 0.000 1.274 97 W CA -0.151 57.128 57.345 -0.110 0.000 1.215 97 W CB 0.599 30.030 29.460 -0.048 0.000 1.227 97 W HN 0.372 nan 8.180 nan 0.000 0.523 98 L N 5.407 126.292 121.223 -0.565 0.000 2.360 98 L HA 0.544 4.884 4.340 -0.000 0.000 0.271 98 L C 1.037 177.652 176.870 -0.425 0.000 1.057 98 L CA -1.306 53.274 54.840 -0.433 0.000 0.803 98 L CB 0.735 42.495 42.059 -0.499 0.000 1.207 98 L HN 0.583 nan 8.230 nan 0.000 0.445 99 G N 0.170 108.891 108.800 -0.131 0.000 2.428 99 G HA2 0.411 4.371 3.960 -0.000 0.000 0.293 99 G HA3 0.411 4.371 3.960 -0.000 0.000 0.293 99 G C 0.799 175.650 174.900 -0.082 0.000 1.059 99 G CA 0.627 45.729 45.100 0.004 0.000 1.194 99 G HN 1.063 nan 8.290 nan 0.000 0.435 100 G N 2.568 111.316 108.800 -0.086 0.000 2.227 100 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.168 100 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.168 100 G C 1.336 176.156 174.900 -0.134 0.000 1.006 100 G CA 0.308 45.374 45.100 -0.056 0.000 0.684 100 G HN 0.423 nan 8.290 nan 0.000 0.489 101 M N -0.357 118.957 119.600 -0.476 0.000 2.110 101 M HA -0.102 4.378 4.480 -0.000 0.000 0.257 101 M C 2.365 178.801 176.300 0.226 0.000 1.071 101 M CA 1.909 56.898 55.300 -0.518 0.000 1.096 101 M CB -0.790 31.121 32.600 -1.148 0.000 1.300 101 M HN 0.313 nan 8.290 nan 0.000 0.411 102 L N -1.279 120.124 121.223 0.301 0.000 2.200 102 L HA 0.047 4.387 4.340 -0.000 0.000 0.200 102 L C 2.504 179.544 176.870 0.284 0.000 1.072 102 L CA 1.405 56.466 54.840 0.369 0.000 0.787 102 L CB -1.530 40.732 42.059 0.339 0.000 0.957 102 L HN 0.215 nan 8.230 nan 0.000 0.459 103 T N -0.301 114.394 114.554 0.235 0.000 2.867 103 T HA -0.101 4.249 4.350 -0.000 0.000 0.268 103 T C 1.319 176.106 174.700 0.145 0.000 1.057 103 T CA 1.336 63.535 62.100 0.165 0.000 1.136 103 T CB -0.181 68.772 68.868 0.141 0.000 0.874 103 T HN 0.093 nan 8.240 nan 0.000 0.466 104 N N 0.012 118.792 118.700 0.134 0.000 2.351 104 N HA 0.205 4.945 4.740 -0.000 0.000 0.254 104 N C 0.674 176.254 175.510 0.116 0.000 1.241 104 N CA -0.570 52.536 53.050 0.094 0.000 0.883 104 N CB -0.487 38.017 38.487 0.028 0.000 1.202 104 N HN 0.172 nan 8.380 nan 0.000 0.512 105 F N 1.754 121.744 119.950 0.065 0.000 2.063 105 F HA -0.281 4.246 4.527 -0.000 0.000 0.298 105 F C 2.202 178.066 175.800 0.106 0.000 1.105 105 F CA 1.925 59.996 58.000 0.117 0.000 1.215 105 F CB 0.083 39.167 39.000 0.141 0.000 0.972 105 F HN 0.108 nan 8.300 nan 0.000 0.483 106 K N -0.859 119.673 120.400 0.219 0.000 2.218 106 K HA -0.189 4.131 4.320 -0.000 0.000 0.205 106 K C 1.831 178.421 176.600 -0.017 0.000 1.046 106 K CA 1.860 58.210 56.287 0.105 0.000 0.933 106 K CB -0.276 32.309 32.500 0.141 0.000 0.728 106 K HN 0.368 nan 8.250 nan 0.000 0.454 107 T N 1.014 115.553 114.554 -0.026 0.000 2.818 107 T HA 0.060 4.410 4.350 -0.000 0.000 0.246 107 T C 1.737 176.381 174.700 -0.093 0.000 1.036 107 T CA 0.923 62.998 62.100 -0.042 0.000 1.160 107 T CB -0.068 68.784 68.868 -0.026 0.000 0.869 107 T HN 0.143 nan 8.240 nan 0.000 0.419 108 I N 2.557 123.046 120.570 -0.135 0.000 2.479 108 I HA -0.224 3.946 4.170 -0.000 0.000 0.258 108 I C 2.625 178.639 176.117 -0.170 0.000 1.165 108 I CA 1.263 62.456 61.300 -0.179 0.000 1.422 108 I CB -0.466 37.368 38.000 -0.276 0.000 1.087 108 I HN 0.356 nan 8.210 nan 0.000 0.441 109 S N 0.235 115.777 115.700 -0.262 0.000 2.402 109 S HA -0.226 4.244 4.470 -0.000 0.000 0.229 109 S C 1.808 176.354 174.600 -0.090 0.000 1.021 109 S CA 0.740 58.763 58.200 -0.296 0.000 0.974 109 S CB -0.380 62.559 63.200 -0.436 0.000 0.800 109 S HN 0.520 nan 8.310 nan 0.000 0.484 110 Q N 0.341 120.140 119.800 -0.001 0.000 2.297 110 Q HA 0.042 4.382 4.340 -0.000 0.000 0.208 110 Q C 2.267 178.275 176.000 0.013 0.000 0.981 110 Q CA 0.847 56.686 55.803 0.059 0.000 0.876 110 Q CB -0.080 28.670 28.738 0.020 0.000 0.921 110 Q HN 0.393 nan 8.270 nan 0.000 0.446 111 R N -0.278 120.198 120.500 -0.041 0.000 2.073 111 R HA -0.048 4.292 4.340 -0.000 0.000 0.229 111 R C 2.173 178.440 176.300 -0.056 0.000 1.120 111 R CA 0.931 57.004 56.100 -0.044 0.000 0.967 111 R CB -0.542 29.723 30.300 -0.058 0.000 0.862 111 R HN 0.180 nan 8.270 nan 0.000 0.436 112 V N 0.603 120.452 119.914 -0.107 0.000 2.358 112 V HA -0.165 3.955 4.120 -0.000 0.000 0.246 112 V C 1.583 177.571 176.094 -0.176 0.000 1.047 112 V CA 1.337 63.536 62.300 -0.167 0.000 1.035 112 V CB -0.709 30.947 31.823 -0.278 0.000 0.658 112 V HN 0.298 nan 8.190 nan 0.000 0.452 113 H N 0.354 119.396 119.070 -0.047 0.000 2.689 113 H HA 0.162 4.718 4.556 -0.000 0.000 0.290 113 H C 1.830 177.138 175.328 -0.034 0.000 1.089 113 H CA 0.436 56.461 56.048 -0.039 0.000 1.194 113 H CB 0.062 29.799 29.762 -0.041 0.000 1.289 113 H HN 0.244 nan 8.280 nan 0.000 0.616 114 R N -0.096 120.424 120.500 0.034 0.000 2.725 114 R HA -0.016 4.324 4.340 -0.000 0.000 0.207 114 R C 1.814 178.100 176.300 -0.024 0.000 0.924 114 R CA 0.025 56.131 56.100 0.010 0.000 1.098 114 R CB -0.181 30.119 30.300 0.000 0.000 1.602 114 R HN 0.293 nan 8.270 nan 0.000 0.615 115 L N 2.288 123.485 121.223 -0.044 0.000 2.005 115 L HA 0.021 4.361 4.340 -0.000 0.000 0.207 115 L C 1.422 178.256 176.870 -0.060 0.000 1.072 115 L CA 2.111 56.910 54.840 -0.068 0.000 0.744 115 L CB -0.534 41.482 42.059 -0.072 0.000 0.895 115 L HN 0.125 nan 8.230 nan 0.000 0.433 116 E N -0.624 119.551 120.200 -0.042 0.000 2.268 116 E HA -0.199 4.151 4.350 -0.000 0.000 0.195 116 E C 1.903 178.500 176.600 -0.006 0.000 0.995 116 E CA 0.759 57.145 56.400 -0.023 0.000 0.836 116 E CB -0.199 29.494 29.700 -0.011 0.000 0.763 116 E HN 0.575 nan 8.360 nan 0.000 0.491 117 E N 0.731 120.930 120.200 -0.001 0.000 2.274 117 E HA -0.104 4.246 4.350 -0.000 0.000 0.194 117 E C 1.724 178.325 176.600 0.002 0.000 0.996 117 E CA 0.547 56.953 56.400 0.010 0.000 0.840 117 E CB 0.235 29.945 29.700 0.017 0.000 0.772 117 E HN 0.336 nan 8.360 nan 0.000 0.491 118 L N 0.279 121.484 121.223 -0.030 0.000 2.408 118 L HA 0.014 4.354 4.340 -0.000 0.000 0.215 118 L C 2.127 178.976 176.870 -0.036 0.000 1.081 118 L CA 0.129 54.938 54.840 -0.052 0.000 0.840 118 L CB -0.031 41.931 42.059 -0.162 0.000 1.002 118 L HN -0.066 nan 8.230 nan 0.000 0.468 119 E N 0.881 121.057 120.200 -0.040 0.000 2.171 119 E HA -0.230 4.120 4.350 -0.000 0.000 0.197 119 E C 2.081 178.716 176.600 0.059 0.000 0.997 119 E CA 1.334 57.732 56.400 -0.003 0.000 0.810 119 E CB -0.107 29.588 29.700 -0.009 0.000 0.738 119 E HN 0.475 nan 8.360 nan 0.000 0.467 120 A N 1.804 124.653 122.820 0.048 0.000 1.824 120 A HA -0.153 4.167 4.320 -0.000 0.000 0.215 120 A C 2.373 180.012 177.584 0.092 0.000 1.209 120 A CA 1.270 53.342 52.037 0.057 0.000 0.614 120 A CB -1.112 17.912 19.000 0.040 0.000 0.852 120 A HN 0.236 nan 8.150 nan 0.000 0.447 121 L N -1.775 119.514 121.223 0.109 0.000 2.051 121 L HA -0.192 4.148 4.340 -0.000 0.000 0.214 121 L C 1.159 178.147 176.870 0.197 0.000 1.076 121 L CA 1.184 56.107 54.840 0.138 0.000 0.758 121 L CB -0.291 41.864 42.059 0.160 0.000 0.890 121 L HN 0.388 nan 8.230 nan 0.000 0.433 122 F N 0.216 120.157 119.950 -0.016 0.000 2.730 122 F HA 0.187 4.714 4.527 -0.000 0.000 0.333 122 F C 0.818 176.610 175.800 -0.013 0.000 1.215 122 F CA 0.541 58.530 58.000 -0.017 0.000 1.388 122 F CB -0.470 38.518 39.000 -0.020 0.000 1.418 122 F HN 0.111 nan 8.300 nan 0.000 0.576 123 A N -0.576 122.290 122.820 0.077 0.000 2.290 123 A HA 0.360 4.680 4.320 -0.000 0.000 0.223 123 A C 0.274 177.868 177.584 0.016 0.000 2.814 123 A CA 0.249 52.307 52.037 0.036 0.000 1.762 123 A CB -0.901 18.134 19.000 0.058 0.000 0.323 123 A HN 0.280 nan 8.150 nan 0.000 0.708 124 S N -0.814 114.887 115.700 0.001 0.000 2.840 124 S HA 0.823 5.293 4.470 -0.000 0.000 0.307 124 S C -2.404 172.184 174.600 -0.020 0.000 1.180 124 S CA -0.293 57.906 58.200 -0.002 0.000 0.846 124 S CB 1.301 64.508 63.200 0.011 0.000 1.233 124 S HN 0.006 nan 8.310 nan 0.000 0.548 125 P HA 0.197 nan 4.420 nan 0.000 0.241 125 P C 0.390 177.675 177.300 -0.026 0.000 1.191 125 P CA 0.610 63.697 63.100 -0.022 0.000 0.771 125 P CB -0.014 31.677 31.700 -0.014 0.000 0.929 126 E N -0.314 119.874 120.200 -0.021 0.000 2.479 126 E HA 0.090 4.440 4.350 -0.000 0.000 0.193 126 E C 1.840 178.417 176.600 -0.039 0.000 1.049 126 E CA -0.113 56.275 56.400 -0.020 0.000 0.870 126 E CB -0.235 29.465 29.700 -0.001 0.000 0.944 126 E HN 0.301 nan 8.360 nan 0.000 0.492 127 I N 1.224 121.751 120.570 -0.071 0.000 2.208 127 I HA -0.236 3.934 4.170 -0.000 0.000 0.245 127 I C 0.503 176.540 176.117 -0.133 0.000 1.097 127 I CA 1.149 62.361 61.300 -0.148 0.000 1.363 127 I CB -0.157 37.712 38.000 -0.219 0.000 1.051 127 I HN -0.035 nan 8.210 nan 0.000 0.413 128 E N 1.715 121.859 120.200 -0.094 0.000 1.964 128 E HA 0.305 4.655 4.350 -0.000 0.000 0.264 128 E C -0.643 175.927 176.600 -0.049 0.000 1.120 128 E CA 0.128 56.484 56.400 -0.074 0.000 1.061 128 E CB 0.196 29.858 29.700 -0.063 0.000 1.190 128 E HN 0.154 nan 8.360 nan 0.000 0.459 129 E N 1.225 121.398 120.200 -0.044 0.000 2.366 129 E HA 0.501 4.851 4.350 -0.000 0.000 0.278 129 E C -1.053 175.535 176.600 -0.020 0.000 0.923 129 E CA -0.813 55.572 56.400 -0.026 0.000 0.761 129 E CB 0.991 30.680 29.700 -0.018 0.000 1.231 129 E HN 0.164 nan 8.360 nan 0.000 0.443 130 R N 0.805 121.297 120.500 -0.013 0.000 1.070 130 R HA -0.094 4.246 4.340 -0.000 0.000 0.423 130 R C -2.445 173.848 176.300 -0.012 0.000 1.363 130 R CA 0.366 56.461 56.100 -0.009 0.000 1.323 130 R CB -1.536 28.762 30.300 -0.003 0.000 3.683 130 R HN 0.583 nan 8.270 nan 0.000 0.499 131 P HA -0.020 nan 4.420 nan 0.000 0.271 131 P C 0.483 177.778 177.300 -0.008 0.000 1.238 131 P CA -0.213 62.882 63.100 -0.008 0.000 0.794 131 P CB 0.373 32.071 31.700 -0.003 0.000 0.959 132 K N 0.476 120.871 120.400 -0.009 0.000 2.366 132 K HA -0.185 4.135 4.320 -0.000 0.000 0.202 132 K C 1.802 178.402 176.600 0.001 0.000 1.045 132 K CA 1.202 57.484 56.287 -0.008 0.000 0.934 132 K CB -0.572 31.927 32.500 -0.002 0.000 0.746 132 K HN 0.499 nan 8.250 nan 0.000 0.470 133 K N 1.404 121.807 120.400 0.006 0.000 1.977 133 K HA -0.194 4.126 4.320 -0.000 0.000 0.218 133 K C 1.867 178.475 176.600 0.013 0.000 1.051 133 K CA 1.811 58.106 56.287 0.014 0.000 0.953 133 K CB -0.059 32.447 32.500 0.011 0.000 0.727 133 K HN 0.162 nan 8.250 nan 0.000 0.445 134 E N -0.077 120.128 120.200 0.008 0.000 2.489 134 E HA -0.107 4.243 4.350 -0.000 0.000 0.193 134 E C 1.696 178.299 176.600 0.005 0.000 1.057 134 E CA 0.088 56.494 56.400 0.010 0.000 0.866 134 E CB 0.366 30.071 29.700 0.010 0.000 0.916 134 E HN 0.352 nan 8.360 nan 0.000 0.500 135 Q N -0.519 119.278 119.800 -0.005 0.000 2.302 135 Q HA 0.004 4.344 4.340 -0.000 0.000 0.202 135 Q C 1.595 177.577 176.000 -0.030 0.000 0.936 135 Q CA 0.522 56.316 55.803 -0.014 0.000 0.886 135 Q CB 0.682 29.403 28.738 -0.028 0.000 0.986 135 Q HN 0.173 nan 8.270 nan 0.000 0.487 136 V N 0.144 120.027 119.914 -0.050 0.000 3.125 136 V HA -0.014 4.106 4.120 -0.000 0.000 0.249 136 V C 2.167 178.123 176.094 -0.230 0.000 1.113 136 V CA 0.894 63.105 62.300 -0.148 0.000 1.106 136 V CB -0.217 31.569 31.823 -0.060 0.000 0.768 136 V HN 0.293 nan 8.190 nan 0.000 0.468 137 R N 0.818 121.288 120.500 -0.049 0.000 2.083 137 R HA -0.122 4.218 4.340 -0.000 0.000 0.237 137 R C 1.920 178.207 176.300 -0.021 0.000 1.137 137 R CA 1.704 57.816 56.100 0.019 0.000 0.951 137 R CB -0.215 30.107 30.300 0.037 0.000 0.851 137 R HN 0.462 nan 8.270 nan 0.000 0.434 138 L N 0.665 121.876 121.223 -0.019 0.000 2.599 138 L HA 0.012 4.352 4.340 -0.000 0.000 0.230 138 L C 2.059 178.925 176.870 -0.007 0.000 1.141 138 L CA 0.150 54.993 54.840 0.005 0.000 0.877 138 L CB -0.194 41.903 42.059 0.064 0.000 1.009 138 L HN 0.054 nan 8.230 nan 0.000 0.447 139 K N -0.172 120.174 120.400 -0.089 0.000 2.005 139 K HA -0.042 4.278 4.320 -0.000 0.000 0.206 139 K C 2.085 178.586 176.600 -0.165 0.000 1.044 139 K CA 1.170 57.423 56.287 -0.056 0.000 0.942 139 K CB -0.417 31.945 32.500 -0.229 0.000 0.727 139 K HN 0.333 nan 8.250 nan 0.000 0.439 140 H N 1.410 120.485 119.070 0.007 0.000 2.421 140 H HA -0.028 4.528 4.556 -0.000 0.000 0.298 140 H C 1.967 177.254 175.328 -0.069 0.000 1.087 140 H CA 0.662 56.691 56.048 -0.031 0.000 1.330 140 H CB -0.025 29.729 29.762 -0.014 0.000 1.388 140 H HN 0.239 nan 8.280 nan 0.000 0.526 141 E N 1.111 121.320 120.200 0.015 0.000 2.072 141 E HA -0.202 4.148 4.350 -0.000 0.000 0.218 141 E C 2.388 178.930 176.600 -0.096 0.000 1.051 141 E CA 0.909 57.289 56.400 -0.034 0.000 0.880 141 E CB -0.525 29.142 29.700 -0.056 0.000 0.783 141 E HN 0.345 nan 8.360 nan 0.000 0.473 142 L N 0.621 121.726 121.223 -0.197 0.000 1.899 142 L HA -0.271 4.069 4.340 -0.000 0.000 0.223 142 L C 2.201 178.966 176.870 -0.175 0.000 1.088 142 L CA 1.544 56.235 54.840 -0.247 0.000 0.788 142 L CB -0.581 41.199 42.059 -0.465 0.000 0.889 142 L HN 0.164 nan 8.230 nan 0.000 0.431 143 E N 0.032 120.131 120.200 -0.168 0.000 2.917 143 E HA -0.419 3.931 4.350 -0.000 0.000 0.214 143 E C 1.693 178.199 176.600 -0.156 0.000 0.927 143 E CA 2.743 59.076 56.400 -0.112 0.000 1.634 143 E CB -1.173 28.508 29.700 -0.032 0.000 1.587 143 E HN 0.643 nan 8.360 nan 0.000 0.442 144 R N 1.491 121.888 120.500 -0.172 0.000 2.070 144 R HA -0.024 4.316 4.340 -0.000 0.000 0.233 144 R C 2.960 179.050 176.300 -0.349 0.000 1.137 144 R CA 1.864 57.771 56.100 -0.323 0.000 0.945 144 R CB -0.994 29.166 30.300 -0.233 0.000 0.845 144 R HN 0.253 nan 8.270 nan 0.000 0.430 145 L N 1.093 122.211 121.223 -0.175 0.000 1.991 145 L HA -0.278 4.062 4.340 -0.000 0.000 0.221 145 L C 2.775 179.575 176.870 -0.117 0.000 1.079 145 L CA 1.964 56.742 54.840 -0.104 0.000 0.778 145 L CB -0.940 41.068 42.059 -0.085 0.000 0.893 145 L HN 0.354 nan 8.230 nan 0.000 0.437 146 Q N -0.151 119.571 119.800 -0.129 0.000 2.515 146 Q HA -0.199 4.141 4.340 -0.000 0.000 0.215 146 Q C 1.924 177.867 176.000 -0.096 0.000 0.983 146 Q CA 1.161 56.904 55.803 -0.099 0.000 0.905 146 Q CB -0.050 28.628 28.738 -0.099 0.000 0.961 146 Q HN 0.535 nan 8.270 nan 0.000 0.503 147 K N -1.336 118.949 120.400 -0.192 0.000 2.308 147 K HA 0.035 4.355 4.320 -0.000 0.000 0.197 147 K C 1.155 177.707 176.600 -0.080 0.000 1.049 147 K CA 0.580 56.743 56.287 -0.206 0.000 0.991 147 K CB 0.397 32.652 32.500 -0.407 0.000 0.836 147 K HN 0.256 nan 8.250 nan 0.000 0.500 148 Y N 0.206 120.498 120.300 -0.013 0.000 2.464 148 Y HA 0.150 4.700 4.550 -0.000 0.000 0.288 148 Y C 1.432 177.302 175.900 -0.050 0.000 1.133 148 Y CA -0.092 57.988 58.100 -0.033 0.000 1.223 148 Y CB 0.466 38.880 38.460 -0.077 0.000 1.187 148 Y HN -0.171 nan 8.280 nan 0.000 0.539 149 L N 0.709 121.989 121.223 0.094 0.000 2.783 149 L HA 0.111 4.451 4.340 -0.000 0.000 0.236 149 L C 1.911 178.771 176.870 -0.017 0.000 1.225 149 L CA 0.068 54.941 54.840 0.054 0.000 1.026 149 L CB -0.328 41.755 42.059 0.039 0.000 1.314 149 L HN 0.197 nan 8.230 nan 0.000 0.489 150 S N -0.343 115.335 115.700 -0.035 0.000 2.368 150 S HA -0.093 4.377 4.470 -0.000 0.000 0.224 150 S C 1.832 176.248 174.600 -0.307 0.000 1.029 150 S CA 1.188 59.345 58.200 -0.073 0.000 0.988 150 S CB -0.318 62.926 63.200 0.074 0.000 0.838 150 S HN 0.446 nan 8.310 nan 0.000 0.462 151 G N -0.575 107.792 108.800 -0.721 0.000 2.673 151 G HA2 0.168 4.128 3.960 -0.000 0.000 0.208 151 G HA3 0.168 4.128 3.960 -0.000 0.000 0.208 151 G C 0.932 175.563 174.900 -0.448 0.000 1.128 151 G CA -0.086 44.242 45.100 -1.287 0.000 0.805 151 G HN 0.467 nan 8.290 nan 0.000 0.526 152 F N 1.659 121.405 119.950 -0.341 0.000 2.722 152 F HA 0.255 4.782 4.527 -0.000 0.000 0.298 152 F C 2.374 178.089 175.800 -0.141 0.000 1.175 152 F CA 0.293 58.197 58.000 -0.160 0.000 1.462 152 F CB 0.085 39.004 39.000 -0.135 0.000 1.111 152 F HN -0.008 nan 8.300 nan 0.000 0.592 153 R N 0.020 120.439 120.500 -0.135 0.000 2.083 153 R HA -0.185 4.155 4.340 -0.000 0.000 0.237 153 R C 2.172 178.357 176.300 -0.192 0.000 1.137 153 R CA 2.035 58.044 56.100 -0.152 0.000 0.951 153 R CB -0.420 29.806 30.300 -0.123 0.000 0.851 153 R HN 0.364 nan 8.270 nan 0.000 0.434 154 L N 0.829 121.946 121.223 -0.177 0.000 2.046 154 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 154 L C 1.080 177.862 176.870 -0.147 0.000 1.077 154 L CA 0.504 55.266 54.840 -0.130 0.000 0.747 154 L CB -0.474 41.535 42.059 -0.084 0.000 0.896 154 L HN 0.178 nan 8.230 nan 0.000 0.432 155 L N 1.992 123.070 121.223 -0.242 0.000 2.628 155 L HA -0.087 4.253 4.340 -0.000 0.000 0.274 155 L C 1.050 177.886 176.870 -0.057 0.000 1.209 155 L CA 0.526 55.245 54.840 -0.203 0.000 0.930 155 L CB 0.274 42.107 42.059 -0.377 0.000 1.183 155 L HN 0.257 nan 8.230 nan 0.000 0.492 156 K N 4.679 125.098 120.400 0.031 0.000 2.438 156 K HA 0.209 4.529 4.320 -0.000 0.000 0.206 156 K C -0.297 176.397 176.600 0.156 0.000 1.081 156 K CA -0.017 56.351 56.287 0.135 0.000 1.053 156 K CB 0.872 33.412 32.500 0.067 0.000 0.908 156 K HN 0.667 nan 8.250 nan 0.000 0.556 157 R N -0.585 119.882 120.500 -0.056 0.000 2.728 157 R HA 0.249 4.589 4.340 -0.000 0.000 0.259 157 R C -0.918 175.062 176.300 -0.533 0.000 1.057 157 R CA -0.820 55.098 56.100 -0.303 0.000 0.908 157 R CB 0.179 30.410 30.300 -0.116 0.000 1.259 157 R HN -0.159 nan 8.270 nan 0.000 0.472 158 L N 2.811 123.630 121.223 -0.673 0.000 2.653 158 L HA 0.071 4.411 4.340 -0.000 0.000 0.288 158 L C -1.431 175.322 176.870 -0.196 0.000 1.243 158 L CA -0.894 53.676 54.840 -0.450 0.000 0.906 158 L CB -0.248 41.652 42.059 -0.265 0.000 1.154 158 L HN 0.487 nan 8.230 nan 0.000 0.498 159 P HA -0.019 nan 4.420 nan 0.000 0.269 159 P C -0.341 176.964 177.300 0.008 0.000 1.215 159 P CA -0.244 62.843 63.100 -0.022 0.000 0.780 159 P CB 0.850 32.574 31.700 0.039 0.000 0.898 160 D N 0.025 120.437 120.400 0.019 0.000 2.347 160 D HA 0.156 4.796 4.640 -0.000 0.000 0.215 160 D C 0.848 177.214 176.300 0.111 0.000 0.976 160 D CA 0.955 54.983 54.000 0.047 0.000 0.884 160 D CB 0.413 41.221 40.800 0.014 0.000 0.915 160 D HN 0.504 nan 8.370 nan 0.000 0.526 161 A N -0.164 122.715 122.820 0.098 0.000 2.536 161 A HA 0.655 4.975 4.320 -0.000 0.000 0.293 161 A C -1.699 175.934 177.584 0.081 0.000 1.119 161 A CA -0.614 51.505 52.037 0.137 0.000 0.654 161 A CB 1.181 20.316 19.000 0.226 0.000 1.291 161 A HN 0.017 nan 8.150 nan 0.000 0.439 162 I N 0.150 120.756 120.570 0.060 0.000 2.607 162 I HA 0.385 4.555 4.170 -0.000 0.000 0.290 162 I C -1.693 174.418 176.117 -0.009 0.000 1.129 162 I CA -0.177 61.148 61.300 0.042 0.000 1.042 162 I CB 2.099 40.137 38.000 0.063 0.000 1.242 162 I HN 0.660 nan 8.210 nan 0.000 0.421 163 F N 7.647 127.462 119.950 -0.225 0.000 2.311 163 F HA 0.496 5.023 4.527 -0.000 0.000 0.371 163 F C -0.607 175.129 175.800 -0.107 0.000 1.083 163 F CA -0.645 57.193 58.000 -0.270 0.000 1.113 163 F CB 0.919 39.499 39.000 -0.701 0.000 1.349 163 F HN 0.046 nan 8.300 nan 0.000 0.470 164 V N 6.379 126.417 119.914 0.206 0.000 2.567 164 V HA 0.111 4.231 4.120 -0.000 0.000 0.289 164 V C 0.685 176.927 176.094 0.246 0.000 1.049 164 V CA -0.227 62.176 62.300 0.173 0.000 0.969 164 V CB 1.645 33.480 31.823 0.019 0.000 0.995 164 V HN 0.676 nan 8.190 nan 0.000 0.471 165 V N 1.145 121.180 119.914 0.201 0.000 3.125 165 V HA 0.216 4.336 4.120 -0.000 0.000 0.249 165 V C 0.434 176.581 176.094 0.088 0.000 1.113 165 V CA 0.571 62.978 62.300 0.179 0.000 1.106 165 V CB -0.068 31.839 31.823 0.140 0.000 0.768 165 V HN 0.908 nan 8.190 nan 0.000 0.468 166 D N 0.437 120.867 120.400 0.051 0.000 2.364 166 D HA 0.292 4.932 4.640 -0.000 0.000 0.251 166 D C -1.689 174.602 176.300 -0.014 0.000 1.282 166 D CA -1.591 52.418 54.000 0.015 0.000 0.927 166 D CB 1.903 42.711 40.800 0.013 0.000 1.267 166 D HN -0.013 nan 8.370 nan 0.000 0.531 167 P HA -0.220 nan 4.420 nan 0.000 0.216 167 P C 1.214 178.475 177.300 -0.066 0.000 1.154 167 P CA 1.334 64.403 63.100 -0.053 0.000 0.865 167 P CB 0.240 31.918 31.700 -0.037 0.000 0.789 168 T N 0.259 114.784 114.554 -0.050 0.000 2.652 168 T HA -0.142 4.208 4.350 -0.000 0.000 0.267 168 T C 1.940 176.609 174.700 -0.052 0.000 1.039 168 T CA 1.357 63.426 62.100 -0.051 0.000 1.153 168 T CB -0.459 68.383 68.868 -0.044 0.000 0.863 168 T HN 0.072 nan 8.240 nan 0.000 0.428 169 K N 1.191 121.568 120.400 -0.039 0.000 1.985 169 K HA 0.005 4.325 4.320 -0.000 0.000 0.210 169 K C 1.504 178.068 176.600 -0.061 0.000 1.047 169 K CA 1.268 57.536 56.287 -0.032 0.000 0.932 169 K CB -0.540 31.954 32.500 -0.009 0.000 0.716 169 K HN 0.163 nan 8.250 nan 0.000 0.439 170 E N 0.518 120.670 120.200 -0.081 0.000 2.528 170 E HA 0.113 4.463 4.350 -0.000 0.000 0.237 170 E C 0.652 177.112 176.600 -0.233 0.000 1.408 170 E CA 0.036 56.337 56.400 -0.165 0.000 1.571 170 E CB -0.249 29.365 29.700 -0.142 0.000 1.395 170 E HN 0.275 nan 8.360 nan 0.000 0.438 171 A N 0.668 123.382 122.820 -0.177 0.000 1.898 171 A HA -0.161 4.159 4.320 -0.000 0.000 0.216 171 A C 1.876 179.318 177.584 -0.237 0.000 1.181 171 A CA 0.806 52.740 52.037 -0.172 0.000 0.620 171 A CB -0.225 18.709 19.000 -0.111 0.000 0.819 171 A HN 0.364 nan 8.150 nan 0.000 0.442 172 I N 0.152 120.563 120.570 -0.265 0.000 2.208 172 I HA -0.293 3.877 4.170 -0.000 0.000 0.245 172 I C 2.935 178.682 176.117 -0.617 0.000 1.097 172 I CA 1.552 62.675 61.300 -0.294 0.000 1.363 172 I CB -1.680 36.227 38.000 -0.154 0.000 1.051 172 I HN 0.379 nan 8.210 nan 0.000 0.413 173 A N 1.188 123.347 122.820 -1.103 0.000 1.841 173 A HA -0.173 4.147 4.320 -0.000 0.000 0.216 173 A C 2.543 179.798 177.584 -0.547 0.000 1.199 173 A CA 2.315 53.498 52.037 -1.424 0.000 0.621 173 A CB -1.197 16.933 19.000 -1.450 0.000 0.835 173 A HN 0.207 nan 8.150 nan 0.000 0.445 174 V N 0.393 120.085 119.914 -0.371 0.000 2.233 174 V HA -0.388 3.732 4.120 -0.000 0.000 0.252 174 V C 2.686 178.679 176.094 -0.169 0.000 1.063 174 V CA 2.708 64.885 62.300 -0.205 0.000 1.032 174 V CB -0.919 30.806 31.823 -0.163 0.000 0.645 174 V HN 0.676 nan 8.190 nan 0.000 0.446 175 R N -0.473 119.919 120.500 -0.179 0.000 2.133 175 R HA -0.239 4.101 4.340 -0.000 0.000 0.247 175 R C 2.273 178.514 176.300 -0.098 0.000 1.151 175 R CA 2.172 58.194 56.100 -0.130 0.000 0.971 175 R CB -0.192 30.038 30.300 -0.116 0.000 0.866 175 R HN 0.677 nan 8.270 nan 0.000 0.447 176 E N -0.699 119.451 120.200 -0.083 0.000 2.158 176 E HA -0.085 4.265 4.350 -0.000 0.000 0.191 176 E C 1.876 178.484 176.600 0.013 0.000 0.982 176 E CA 0.664 57.079 56.400 0.024 0.000 0.823 176 E CB 0.037 29.862 29.700 0.207 0.000 0.766 176 E HN 0.419 nan 8.360 nan 0.000 0.468 177 A N 1.769 124.581 122.820 -0.013 0.000 1.829 177 A HA -0.251 4.069 4.320 -0.000 0.000 0.216 177 A C 2.029 179.573 177.584 -0.067 0.000 1.207 177 A CA 1.680 53.714 52.037 -0.005 0.000 0.622 177 A CB -0.579 18.410 19.000 -0.020 0.000 0.846 177 A HN 0.024 nan 8.150 nan 0.000 0.447 178 R N -0.307 120.131 120.500 -0.104 0.000 2.227 178 R HA -0.265 4.075 4.340 -0.000 0.000 0.246 178 R C 2.233 178.358 176.300 -0.291 0.000 1.119 178 R CA 2.528 58.530 56.100 -0.164 0.000 0.930 178 R CB -0.730 29.483 30.300 -0.145 0.000 0.912 178 R HN 0.666 nan 8.270 nan 0.000 0.435 179 K N -0.129 120.126 120.400 -0.241 0.000 2.089 179 K HA -0.132 4.188 4.320 -0.000 0.000 0.210 179 K C 1.067 177.407 176.600 -0.434 0.000 1.048 179 K CA 1.704 57.809 56.287 -0.303 0.000 0.926 179 K CB -0.143 32.272 32.500 -0.141 0.000 0.714 179 K HN 0.206 nan 8.250 nan 0.000 0.448 180 L N 0.803 121.885 121.223 -0.236 0.000 2.783 180 L HA 0.178 4.518 4.340 -0.000 0.000 0.236 180 L C -0.348 176.555 176.870 0.056 0.000 1.225 180 L CA -0.297 54.495 54.840 -0.080 0.000 1.026 180 L CB -0.134 41.947 42.059 0.037 0.000 1.314 180 L HN 0.191 nan 8.230 nan 0.000 0.489 181 F N -1.463 118.493 119.950 0.011 0.000 3.087 181 F HA -0.304 4.223 4.527 -0.000 0.000 0.286 181 F C 0.836 176.645 175.800 0.016 0.000 0.810 181 F CA 0.352 58.355 58.000 0.006 0.000 1.024 181 F CB -2.000 37.005 39.000 0.008 0.000 1.278 181 F HN 0.087 nan 8.300 nan 0.000 0.433 182 I N 2.677 123.323 120.570 0.127 0.000 2.494 182 I HA 0.080 4.250 4.170 -0.000 0.000 0.289 182 I C -1.635 174.532 176.117 0.084 0.000 1.106 182 I CA -1.520 59.846 61.300 0.109 0.000 1.369 182 I CB 0.185 38.233 38.000 0.081 0.000 1.410 182 I HN -0.296 nan 8.210 nan 0.000 0.523 183 P HA -0.068 nan 4.420 nan 0.000 0.264 183 P C -0.808 176.512 177.300 0.034 0.000 1.173 183 P CA 0.189 63.330 63.100 0.069 0.000 0.761 183 P CB 0.416 32.214 31.700 0.163 0.000 0.794 184 V N 5.640 125.529 119.914 -0.041 0.000 2.350 184 V HA 0.351 4.471 4.120 -0.000 0.000 0.285 184 V C 0.309 176.354 176.094 -0.081 0.000 1.014 184 V CA -0.317 61.947 62.300 -0.060 0.000 0.831 184 V CB 1.019 32.789 31.823 -0.088 0.000 1.000 184 V HN 0.385 nan 8.190 nan 0.000 0.433 185 I N 4.143 124.640 120.570 -0.121 0.000 2.412 185 I HA 0.861 5.031 4.170 -0.000 0.000 0.296 185 I C 0.207 176.068 176.117 -0.427 0.000 0.987 185 I CA -0.363 60.773 61.300 -0.272 0.000 1.180 185 I CB 1.856 39.586 38.000 -0.449 0.000 1.340 185 I HN 0.707 nan 8.210 nan 0.000 0.455 186 A N 6.527 129.124 122.820 -0.371 0.000 2.566 186 A HA 0.480 4.800 4.320 -0.000 0.000 0.297 186 A C -1.390 176.138 177.584 -0.094 0.000 1.059 186 A CA -0.520 51.378 52.037 -0.230 0.000 0.691 186 A CB 1.576 20.525 19.000 -0.085 0.000 1.282 186 A HN 0.705 nan 8.150 nan 0.000 0.401 187 L N 2.320 123.578 121.223 0.058 0.000 2.315 187 L HA 0.669 5.009 4.340 -0.000 0.000 0.283 187 L C 0.122 177.044 176.870 0.086 0.000 1.089 187 L CA 0.091 55.007 54.840 0.126 0.000 0.833 187 L CB 0.736 42.922 42.059 0.213 0.000 1.170 187 L HN 1.059 nan 8.230 nan 0.000 0.442 188 A N 4.871 127.754 122.820 0.106 0.000 2.532 188 A HA 0.803 5.123 4.320 -0.000 0.000 0.290 188 A C -1.598 176.020 177.584 0.057 0.000 1.143 188 A CA -0.590 51.498 52.037 0.086 0.000 0.728 188 A CB 1.920 21.004 19.000 0.140 0.000 1.317 188 A HN 0.751 nan 8.150 nan 0.000 0.414 189 D N -1.607 118.631 120.400 -0.270 0.000 2.677 189 D HA 0.296 4.936 4.640 -0.000 0.000 0.298 189 D C 0.607 176.086 176.300 -1.368 0.000 1.250 189 D CA 0.388 53.928 54.000 -0.768 0.000 0.888 189 D CB 0.085 40.774 40.800 -0.186 0.000 1.397 189 D HN 0.345 nan 8.370 nan 0.000 0.461 190 T N 0.097 113.875 114.554 -1.292 0.000 3.012 190 T HA -0.286 4.064 4.350 -0.000 0.000 0.243 190 T C 0.864 175.350 174.700 -0.357 0.000 1.045 190 T CA 2.512 64.237 62.100 -0.625 0.000 1.158 190 T CB -0.798 67.985 68.868 -0.141 0.000 0.802 190 T HN 0.707 nan 8.240 nan 0.000 0.506 191 D N 1.386 121.620 120.400 -0.277 0.000 2.706 191 D HA 0.184 4.824 4.640 -0.000 0.000 0.236 191 D C 0.120 176.341 176.300 -0.131 0.000 1.231 191 D CA -0.164 53.757 54.000 -0.131 0.000 0.828 191 D CB -0.118 40.641 40.800 -0.067 0.000 1.015 191 D HN 0.509 nan 8.370 nan 0.000 0.484 192 S N -1.083 114.521 115.700 -0.160 0.000 2.618 192 S HA 0.314 4.784 4.470 -0.000 0.000 0.277 192 S C -0.884 173.740 174.600 0.039 0.000 1.138 192 S CA -0.991 57.175 58.200 -0.057 0.000 0.844 192 S CB 2.379 65.551 63.200 -0.047 0.000 1.127 192 S HN -0.022 nan 8.310 nan 0.000 0.474 193 D N 2.208 122.621 120.400 0.021 0.000 2.441 193 D HA 0.307 4.947 4.640 -0.000 0.000 0.221 193 D C -1.172 175.162 176.300 0.057 0.000 1.156 193 D CA -2.152 51.855 54.000 0.013 0.000 0.896 193 D CB 1.317 42.095 40.800 -0.037 0.000 1.028 193 D HN 0.295 nan 8.370 nan 0.000 0.509 194 P HA -0.159 nan 4.420 nan 0.000 0.215 194 P C 0.773 178.086 177.300 0.023 0.000 1.157 194 P CA 0.854 64.035 63.100 0.135 0.000 0.874 194 P CB 0.436 32.197 31.700 0.101 0.000 0.790 195 D N -0.120 120.260 120.400 -0.032 0.000 2.332 195 D HA -0.146 4.494 4.640 -0.000 0.000 0.209 195 D C 1.848 178.107 176.300 -0.068 0.000 0.988 195 D CA 0.921 54.884 54.000 -0.062 0.000 0.912 195 D CB -0.228 40.527 40.800 -0.074 0.000 0.899 195 D HN 0.340 nan 8.370 nan 0.000 0.477 196 L N 0.139 121.328 121.223 -0.056 0.000 2.554 196 L HA 0.071 4.411 4.340 -0.000 0.000 0.225 196 L C 0.481 177.299 176.870 -0.086 0.000 1.104 196 L CA 0.022 54.818 54.840 -0.073 0.000 0.866 196 L CB 0.656 42.674 42.059 -0.068 0.000 1.047 196 L HN -0.229 nan 8.230 nan 0.000 0.468 197 V N 0.645 120.517 119.914 -0.071 0.000 2.383 197 V HA 0.071 4.191 4.120 -0.000 0.000 0.275 197 V C 0.679 176.665 176.094 -0.180 0.000 1.036 197 V CA -0.373 61.870 62.300 -0.096 0.000 0.889 197 V CB 1.390 33.193 31.823 -0.034 0.000 0.985 197 V HN 0.170 nan 8.190 nan 0.000 0.459 198 D N 3.074 123.303 120.400 -0.286 0.000 2.149 198 D HA -0.064 4.576 4.640 -0.000 0.000 0.201 198 D C -0.174 175.559 176.300 -0.945 0.000 0.972 198 D CA 1.836 55.483 54.000 -0.588 0.000 0.835 198 D CB 0.257 40.674 40.800 -0.638 0.000 0.966 198 D HN 0.629 nan 8.370 nan 0.000 0.476 199 Y N 0.327 120.492 120.300 -0.225 0.000 2.445 199 Y HA 0.373 4.923 4.550 -0.000 0.000 0.332 199 Y C -0.015 175.794 175.900 -0.152 0.000 1.037 199 Y CA -0.658 57.325 58.100 -0.195 0.000 1.296 199 Y CB 1.053 39.355 38.460 -0.263 0.000 1.099 199 Y HN -0.284 nan 8.280 nan 0.000 0.496 200 I N 4.547 125.105 120.570 -0.019 0.000 2.428 200 I HA 0.275 4.445 4.170 -0.000 0.000 0.289 200 I C 0.074 176.179 176.117 -0.020 0.000 1.019 200 I CA -0.308 60.978 61.300 -0.023 0.000 1.351 200 I CB 1.160 39.146 38.000 -0.024 0.000 1.412 200 I HN 0.533 nan 8.210 nan 0.000 0.513 201 I N 7.922 128.503 120.570 0.018 0.000 2.692 201 I HA 0.213 4.383 4.170 -0.000 0.000 0.285 201 I C -2.174 174.001 176.117 0.097 0.000 1.191 201 I CA -1.729 59.620 61.300 0.081 0.000 1.128 201 I CB 0.649 38.745 38.000 0.160 0.000 1.585 201 I HN 0.276 nan 8.210 nan 0.000 0.558 202 P HA 0.168 nan 4.420 nan 0.000 0.264 202 P C 0.067 177.511 177.300 0.240 0.000 1.229 202 P CA 0.757 63.955 63.100 0.163 0.000 0.780 202 P CB 1.046 32.598 31.700 -0.246 0.000 0.808 203 G N 2.661 111.614 108.800 0.256 0.000 2.322 203 G HA2 0.040 4.000 3.960 -0.000 0.000 0.295 203 G HA3 0.040 4.000 3.960 -0.000 0.000 0.295 203 G C -1.192 173.703 174.900 -0.010 0.000 1.369 203 G CA -1.027 44.178 45.100 0.175 0.000 0.821 203 G HN 0.503 nan 8.290 nan 0.000 0.536 204 N N 0.842 119.448 118.700 -0.157 0.000 2.276 204 N HA -0.055 4.685 4.740 -0.000 0.000 0.279 204 N C 1.228 176.546 175.510 -0.319 0.000 1.379 204 N CA 0.686 53.550 53.050 -0.311 0.000 0.886 204 N CB 0.433 38.656 38.487 -0.440 0.000 1.199 204 N HN 0.582 nan 8.380 nan 0.000 0.493 205 D N 1.733 122.007 120.400 -0.210 0.000 2.355 205 D HA -0.086 4.554 4.640 -0.000 0.000 0.218 205 D C 0.081 176.298 176.300 -0.139 0.000 1.004 205 D CA 0.474 54.408 54.000 -0.108 0.000 0.880 205 D CB 0.264 41.058 40.800 -0.010 0.000 0.911 205 D HN 0.536 nan 8.370 nan 0.000 0.528 206 D N -0.632 119.566 120.400 -0.336 0.000 2.689 206 D HA 0.515 5.155 4.640 -0.000 0.000 0.255 206 D C -1.063 175.055 176.300 -0.302 0.000 1.113 206 D CA 0.515 54.370 54.000 -0.243 0.000 1.115 206 D CB 1.361 42.119 40.800 -0.070 0.000 1.334 206 D HN 0.144 nan 8.370 nan 0.000 0.621 207 A N 0.296 123.015 122.820 -0.168 0.000 1.799 207 A HA -0.185 4.135 4.320 -0.000 0.000 0.229 207 A C 1.292 178.805 177.584 -0.119 0.000 1.331 207 A CA 0.620 52.577 52.037 -0.133 0.000 0.677 207 A CB -2.029 16.860 19.000 -0.184 0.000 1.174 207 A HN 0.615 nan 8.150 nan 0.000 0.240 208 I N 0.187 120.714 120.570 -0.072 0.000 2.290 208 I HA -0.376 3.794 4.170 -0.000 0.000 0.253 208 I C 2.496 178.569 176.117 -0.074 0.000 1.112 208 I CA 2.327 63.590 61.300 -0.063 0.000 1.377 208 I CB -0.121 37.858 38.000 -0.035 0.000 1.060 208 I HN 0.909 nan 8.210 nan 0.000 0.428 209 R N 0.633 121.093 120.500 -0.067 0.000 2.094 209 R HA -0.214 4.126 4.340 -0.000 0.000 0.239 209 R C 2.431 178.684 176.300 -0.079 0.000 1.137 209 R CA 2.478 58.540 56.100 -0.064 0.000 0.943 209 R CB -1.040 29.234 30.300 -0.042 0.000 0.850 209 R HN 0.241 nan 8.270 nan 0.000 0.433 210 S N -0.751 114.878 115.700 -0.118 0.000 2.402 210 S HA 0.019 4.489 4.470 -0.000 0.000 0.229 210 S C 1.865 176.354 174.600 -0.185 0.000 1.021 210 S CA 1.146 59.233 58.200 -0.188 0.000 0.974 210 S CB -0.250 62.696 63.200 -0.424 0.000 0.800 210 S HN 0.408 nan 8.310 nan 0.000 0.484 211 I N 0.976 121.457 120.570 -0.148 0.000 2.493 211 I HA -0.104 4.066 4.170 -0.000 0.000 0.254 211 I C 2.819 178.898 176.117 -0.064 0.000 1.160 211 I CA 0.817 62.061 61.300 -0.093 0.000 1.445 211 I CB -0.279 37.675 38.000 -0.077 0.000 1.086 211 I HN 0.343 nan 8.210 nan 0.000 0.433 212 Q N 1.298 121.051 119.800 -0.080 0.000 2.013 212 Q HA -0.110 4.230 4.340 -0.000 0.000 0.195 212 Q C 2.365 178.320 176.000 -0.076 0.000 0.974 212 Q CA 1.321 57.063 55.803 -0.100 0.000 0.826 212 Q CB -0.457 28.191 28.738 -0.149 0.000 0.895 212 Q HN 0.494 nan 8.270 nan 0.000 0.448 213 L N 0.804 121.991 121.223 -0.059 0.000 2.030 213 L HA -0.294 4.046 4.340 -0.000 0.000 0.222 213 L C 2.253 179.171 176.870 0.080 0.000 1.082 213 L CA 1.619 56.456 54.840 -0.005 0.000 0.785 213 L CB -0.370 41.735 42.059 0.077 0.000 0.895 213 L HN 0.246 nan 8.230 nan 0.000 0.439 214 I N -0.634 120.029 120.570 0.156 0.000 2.130 214 I HA -0.296 3.874 4.170 -0.000 0.000 0.234 214 I C 2.547 178.781 176.117 0.196 0.000 1.067 214 I CA 1.381 62.832 61.300 0.252 0.000 1.339 214 I CB -1.329 36.854 38.000 0.305 0.000 1.073 214 I HN 0.340 nan 8.210 nan 0.000 0.405 215 L N 0.369 121.638 121.223 0.077 0.000 2.137 215 L HA -0.308 4.032 4.340 -0.000 0.000 0.213 215 L C 2.799 179.623 176.870 -0.076 0.000 1.085 215 L CA 1.524 56.313 54.840 -0.086 0.000 0.760 215 L CB -0.242 41.732 42.059 -0.142 0.000 0.893 215 L HN 0.338 nan 8.230 nan 0.000 0.434 216 S N -0.634 115.046 115.700 -0.034 0.000 2.335 216 S HA -0.144 4.326 4.470 -0.000 0.000 0.216 216 S C 2.021 176.638 174.600 0.027 0.000 1.032 216 S CA 0.759 58.933 58.200 -0.043 0.000 1.000 216 S CB -0.025 63.134 63.200 -0.068 0.000 0.928 216 S HN 0.321 nan 8.310 nan 0.000 0.434 217 R N 1.570 122.132 120.500 0.104 0.000 2.170 217 R HA -0.017 4.323 4.340 -0.000 0.000 0.242 217 R C 2.292 178.765 176.300 0.289 0.000 1.145 217 R CA 1.265 57.488 56.100 0.205 0.000 0.984 217 R CB -1.641 28.814 30.300 0.258 0.000 0.869 217 R HN 0.536 nan 8.270 nan 0.000 0.455 218 A N 0.465 123.396 122.820 0.185 0.000 1.902 218 A HA -0.090 4.230 4.320 -0.000 0.000 0.217 218 A C 2.399 179.972 177.584 -0.018 0.000 1.181 218 A CA 1.523 53.510 52.037 -0.084 0.000 0.623 218 A CB -0.373 18.595 19.000 -0.053 0.000 0.818 218 A HN 0.120 nan 8.150 nan 0.000 0.443 219 V N 0.353 120.274 119.914 0.011 0.000 2.667 219 V HA -0.167 3.953 4.120 -0.000 0.000 0.252 219 V C 1.942 178.048 176.094 0.018 0.000 1.065 219 V CA 1.951 64.253 62.300 0.003 0.000 1.083 219 V CB -0.808 30.969 31.823 -0.076 0.000 0.692 219 V HN 0.455 nan 8.190 nan 0.000 0.468 220 D N 0.282 120.709 120.400 0.046 0.000 2.078 220 D HA -0.141 4.499 4.640 -0.000 0.000 0.193 220 D C 2.077 178.420 176.300 0.071 0.000 0.990 220 D CA 1.018 55.053 54.000 0.059 0.000 0.827 220 D CB -0.443 40.407 40.800 0.084 0.000 0.975 220 D HN 0.216 nan 8.370 nan 0.000 0.451 221 L N 0.930 122.224 121.223 0.117 0.000 2.187 221 L HA -0.121 4.219 4.340 -0.000 0.000 0.213 221 L C 1.893 178.792 176.870 0.049 0.000 1.100 221 L CA 1.270 56.181 54.840 0.119 0.000 0.765 221 L CB -0.618 41.588 42.059 0.244 0.000 0.904 221 L HN 0.120 nan 8.230 nan 0.000 0.437 222 I N -0.476 120.109 120.570 0.025 0.000 2.252 222 I HA -0.324 3.846 4.170 -0.000 0.000 0.245 222 I C 2.499 178.624 176.117 0.013 0.000 1.102 222 I CA 1.129 62.435 61.300 0.011 0.000 1.385 222 I CB -0.077 37.944 38.000 0.034 0.000 1.064 222 I HN 0.187 nan 8.210 nan 0.000 0.414 223 I N 0.098 120.678 120.570 0.018 0.000 2.193 223 I HA -0.287 3.883 4.170 -0.000 0.000 0.240 223 I C 2.690 178.816 176.117 0.015 0.000 1.084 223 I CA 1.217 62.525 61.300 0.013 0.000 1.365 223 I CB -0.496 37.510 38.000 0.011 0.000 1.064 223 I HN 0.308 nan 8.210 nan 0.000 0.410 224 Q N 1.220 121.035 119.800 0.025 0.000 2.173 224 Q HA -0.286 4.054 4.340 -0.000 0.000 0.208 224 Q C 2.215 178.225 176.000 0.018 0.000 0.989 224 Q CA 2.333 58.151 55.803 0.025 0.000 0.872 224 Q CB -0.095 28.666 28.738 0.039 0.000 0.909 224 Q HN 0.572 nan 8.270 nan 0.000 0.420 225 A N 0.702 123.532 122.820 0.016 0.000 1.930 225 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 225 A C 1.830 179.412 177.584 -0.004 0.000 1.175 225 A CA 1.055 53.094 52.037 0.003 0.000 0.627 225 A CB -0.261 18.733 19.000 -0.009 0.000 0.815 225 A HN 0.311 nan 8.150 nan 0.000 0.443 226 R N -0.938 119.561 120.500 -0.002 0.000 2.346 226 R HA 0.177 4.517 4.340 -0.000 0.000 0.225 226 R C 1.546 177.845 176.300 -0.000 0.000 0.987 226 R CA 0.471 56.568 56.100 -0.004 0.000 1.106 226 R CB -0.327 29.972 30.300 -0.002 0.000 1.090 226 R HN 0.654 nan 8.270 nan 0.000 0.502 227 G N 0.525 109.326 108.800 0.002 0.000 2.587 227 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.246 227 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.246 227 G C 0.946 175.849 174.900 0.005 0.000 1.058 227 G CA 0.480 45.583 45.100 0.004 0.000 0.658 227 G HN 0.532 nan 8.290 nan 0.000 0.538 228 G N 0.950 109.752 108.800 0.004 0.000 3.270 228 G HA2 0.399 4.359 3.960 -0.000 0.000 0.207 228 G HA3 0.399 4.359 3.960 -0.000 0.000 0.207 228 G C 1.031 175.934 174.900 0.006 0.000 1.249 228 G CA 1.249 46.352 45.100 0.004 0.000 1.214 228 G HN 2.113 nan 8.290 nan 0.000 0.502 229 V N -2.613 117.306 119.914 0.008 0.000 3.077 229 V HA -0.010 4.110 4.120 -0.000 0.000 0.266 229 V C 0.165 176.264 176.094 0.009 0.000 1.642 229 V CA -0.149 62.157 62.300 0.010 0.000 1.566 229 V CB -0.555 31.274 31.823 0.011 0.000 0.850 229 V HN 0.128 nan 8.190 nan 0.000 0.483 230 V N 3.794 123.715 119.914 0.011 0.000 3.160 230 V HA 0.713 4.833 4.120 -0.000 0.000 0.310 230 V C -0.103 175.999 176.094 0.013 0.000 1.181 230 V CA -0.485 61.821 62.300 0.009 0.000 1.047 230 V CB 2.189 34.015 31.823 0.005 0.000 1.068 230 V HN 1.200 nan 8.190 nan 0.000 0.441 231 E N 1.370 121.578 120.200 0.013 0.000 2.700 231 E HA 0.611 4.961 4.350 -0.000 0.000 0.253 231 E C -2.567 174.047 176.600 0.022 0.000 1.175 231 E CA -2.046 54.365 56.400 0.018 0.000 1.010 231 E CB -1.127 28.583 29.700 0.017 0.000 1.284 231 E HN 0.422 nan 8.360 nan 0.000 0.557 232 P HA -0.092 nan 4.420 nan 0.000 0.274 232 P C -0.512 176.811 177.300 0.038 0.000 1.209 232 P CA 0.355 63.484 63.100 0.048 0.000 0.790 232 P CB 0.303 32.046 31.700 0.072 0.000 0.834 233 S N 0.846 116.573 115.700 0.045 0.000 2.549 233 S HA 0.450 4.920 4.470 -0.000 0.000 0.297 233 S C -1.778 172.851 174.600 0.048 0.000 1.115 233 S CA -1.454 56.758 58.200 0.021 0.000 1.059 233 S CB 0.494 63.684 63.200 -0.017 0.000 1.046 233 S HN 0.322 nan 8.310 nan 0.000 0.506 234 P HA 0.114 nan 4.420 nan 0.000 0.255 234 P C 0.611 177.925 177.300 0.023 0.000 1.357 234 P CA 0.116 63.230 63.100 0.024 0.000 0.839 234 P CB -0.082 31.618 31.700 0.000 0.000 1.356 235 S N -2.397 113.316 115.700 0.022 0.000 2.503 235 S HA -0.040 4.430 4.470 -0.000 0.000 0.215 235 S C 1.829 176.473 174.600 0.073 0.000 1.003 235 S CA -0.359 57.844 58.200 0.005 0.000 0.910 235 S CB -1.206 61.961 63.200 -0.055 0.000 0.790 235 S HN 0.118 nan 8.310 nan 0.000 0.514 236 Y N 1.752 122.033 120.300 -0.032 0.000 2.556 236 Y HA -0.122 4.428 4.550 -0.000 0.000 0.290 236 Y C 2.425 178.312 175.900 -0.021 0.000 1.149 236 Y CA 0.422 58.508 58.100 -0.023 0.000 1.329 236 Y CB -0.168 38.282 38.460 -0.017 0.000 0.975 236 Y HN 0.554 nan 8.280 nan 0.000 0.561 237 A N -0.337 122.571 122.820 0.147 0.000 1.903 237 A HA -0.057 4.263 4.320 -0.000 0.000 0.213 237 A C 1.903 179.517 177.584 0.051 0.000 1.185 237 A CA 0.741 52.814 52.037 0.060 0.000 0.628 237 A CB -0.692 18.323 19.000 0.025 0.000 0.830 237 A HN 0.457 nan 8.150 nan 0.000 0.446 238 L N 0.322 121.570 121.223 0.042 0.000 2.551 238 L HA -0.038 4.302 4.340 -0.000 0.000 0.228 238 L C 1.418 178.307 176.870 0.031 0.000 1.153 238 L CA 0.095 54.948 54.840 0.021 0.000 0.851 238 L CB -0.165 41.893 42.059 -0.002 0.000 0.959 238 L HN 0.169 nan 8.230 nan 0.000 0.451 239 V N -0.413 119.542 119.914 0.068 0.000 3.590 239 V HA -0.110 4.010 4.120 -0.000 0.000 0.272 239 V C 0.490 176.626 176.094 0.070 0.000 1.233 239 V CA 0.834 63.180 62.300 0.077 0.000 1.182 239 V CB -0.913 31.007 31.823 0.160 0.000 0.901 239 V HN 0.438 nan 8.190 nan 0.000 0.485 240 Q N 0.000 119.828 119.800 0.047 0.000 2.315 240 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 240 Q CA 0.000 55.822 55.803 0.032 0.000 1.022 240 Q CB 0.000 28.752 28.738 0.024 0.000 1.108 240 Q HN 0.000 nan 8.270 nan 0.000 0.481