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 2xna_1_B DATA FIRST_RESID 3 DATA SEQUENCE DGGITQSPKY LFRKEGQNVT LScEQNLNHD AMYWYRQDPG QGLRLIYYSQ DATA SEQUENCE IVNDFQKGDI AEGYSVSREK KESFPLTVTS AQKNPTAFYL cASSSRSSYE DATA SEQUENCE QYFGPGTRLT VTEDLKNVFP PEVAVFEPSE AEISHTQKAT LVcLATGFYP DATA SEQUENCE DHVELSWWVN GKEVHSGVCT DPQPLKEQPA LNDSRYSLSS RLRVSATFWQ DATA SEQUENCE NPRNHFRcQV QFYGLSENDE WTQDRAKPVT QIVSAEAWGR A 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.258 176.300 -0.070 0.000 2.045 3 D CA 0.000 53.971 54.000 -0.048 0.000 0.868 3 D CB 0.000 40.772 40.800 -0.046 0.000 0.688 4 G N -0.718 108.039 108.800 -0.072 0.000 2.355 4 G HA2 0.533 4.491 3.960 -0.003 0.000 0.619 4 G HA3 0.533 4.491 3.960 -0.003 0.000 0.619 4 G C -0.128 174.709 174.900 -0.106 0.000 1.337 4 G CA 0.124 45.169 45.100 -0.091 0.000 0.993 4 G HN 0.898 nan 8.290 nan 0.000 0.599 5 G N -1.419 107.318 108.800 -0.105 0.000 2.634 5 G HA2 0.800 4.758 3.960 -0.003 0.000 0.309 5 G HA3 0.800 4.758 3.960 -0.003 0.000 0.309 5 G C -1.517 173.330 174.900 -0.089 0.000 1.299 5 G CA 0.056 45.099 45.100 -0.094 0.000 0.798 5 G HN 1.743 nan 8.290 nan 0.000 0.490 6 I N 0.072 120.615 120.570 -0.045 0.000 2.533 6 I HA 0.726 4.895 4.170 -0.003 0.000 0.290 6 I C -0.633 175.480 176.117 -0.006 0.000 1.056 6 I CA -0.407 60.873 61.300 -0.032 0.000 1.057 6 I CB 2.262 40.248 38.000 -0.023 0.000 1.240 6 I HN 0.667 nan 8.210 nan 0.000 0.423 7 T N 5.063 119.612 114.554 -0.009 0.000 2.907 7 T HA 0.563 4.912 4.350 -0.003 0.000 0.290 7 T C -1.277 173.426 174.700 0.006 0.000 1.066 7 T CA -0.319 61.783 62.100 0.003 0.000 1.012 7 T CB 1.774 70.645 68.868 0.005 0.000 1.184 7 T HN 0.746 nan 8.240 nan 0.000 0.522 8 Q N 0.694 120.504 119.800 0.017 0.000 2.379 8 Q HA 0.644 4.982 4.340 -0.003 0.000 0.278 8 Q C -1.608 174.411 176.000 0.031 0.000 1.068 8 Q CA -0.918 54.910 55.803 0.041 0.000 0.816 8 Q CB 2.408 31.172 28.738 0.042 0.000 1.387 8 Q HN 0.829 nan 8.270 nan 0.000 0.413 9 S N 0.334 116.059 115.700 0.041 0.000 2.550 9 S HA 0.780 5.248 4.470 -0.003 0.000 0.270 9 S C -2.871 171.732 174.600 0.005 0.000 1.145 9 S CA -1.110 57.096 58.200 0.010 0.000 0.852 9 S CB 2.044 65.249 63.200 0.008 0.000 1.119 9 S HN 0.379 nan 8.310 nan 0.000 0.465 10 P HA 0.446 nan 4.420 nan 0.000 0.284 10 P C 0.388 177.622 177.300 -0.110 0.000 1.292 10 P CA -0.723 62.345 63.100 -0.053 0.000 0.800 10 P CB 0.978 32.647 31.700 -0.052 0.000 1.188 11 K N -0.928 119.350 120.400 -0.204 0.000 2.057 11 K HA -0.091 4.227 4.320 -0.003 0.000 0.207 11 K C -0.050 176.193 176.600 -0.595 0.000 1.049 11 K CA 1.414 57.453 56.287 -0.412 0.000 0.931 11 K CB -0.195 31.974 32.500 -0.551 0.000 0.714 11 K HN 0.409 nan 8.250 nan 0.000 0.440 12 Y N -0.245 119.870 120.300 -0.309 0.000 2.446 12 Y HA 0.497 5.045 4.550 -0.003 0.000 0.345 12 Y C -0.607 175.198 175.900 -0.159 0.000 0.984 12 Y CA -1.049 56.826 58.100 -0.374 0.000 1.058 12 Y CB 1.712 39.804 38.460 -0.613 0.000 1.220 12 Y HN -0.182 nan 8.280 nan 0.000 0.455 13 L N 3.442 124.752 121.223 0.146 0.000 2.436 13 L HA 0.467 4.805 4.340 -0.003 0.000 0.268 13 L C -1.612 175.478 176.870 0.366 0.000 0.974 13 L CA -0.680 54.275 54.840 0.191 0.000 0.826 13 L CB 2.200 44.311 42.059 0.088 0.000 1.291 13 L HN 0.558 nan 8.230 nan 0.000 0.406 14 F N 4.092 124.131 119.950 0.148 0.000 2.507 14 F HA 0.697 5.222 4.527 -0.004 0.000 0.325 14 F C -0.609 175.244 175.800 0.087 0.000 1.116 14 F CA -0.440 57.636 58.000 0.126 0.000 0.930 14 F CB 1.116 40.160 39.000 0.073 0.000 1.146 14 F HN 0.302 nan 8.300 nan 0.000 0.447 15 R N 4.001 124.050 120.500 -0.753 0.000 2.698 15 R HA 0.288 4.626 4.340 -0.003 0.000 0.275 15 R C -1.138 174.772 176.300 -0.649 0.000 1.001 15 R CA -1.168 54.618 56.100 -0.523 0.000 0.896 15 R CB 2.239 32.404 30.300 -0.224 0.000 1.218 15 R HN 0.708 nan 8.270 nan 0.000 0.462 16 K N 1.526 121.721 120.400 -0.343 0.000 2.326 16 K HA 0.018 4.336 4.320 -0.003 0.000 0.275 16 K C -0.130 176.399 176.600 -0.119 0.000 1.018 16 K CA 0.027 56.210 56.287 -0.174 0.000 0.962 16 K CB 0.729 33.199 32.500 -0.050 0.000 0.953 16 K HN 0.529 nan 8.250 nan 0.000 0.475 17 E N 1.793 121.955 120.200 -0.064 0.000 2.529 17 E HA -0.093 4.255 4.350 -0.003 0.000 0.259 17 E C 0.516 177.095 176.600 -0.036 0.000 0.966 17 E CA 1.311 57.689 56.400 -0.036 0.000 0.937 17 E CB 0.061 29.760 29.700 -0.002 0.000 0.923 17 E HN 0.838 nan 8.360 nan 0.000 0.468 18 G N 3.501 112.275 108.800 -0.043 0.000 2.194 18 G HA2 -0.309 3.650 3.960 -0.003 0.000 0.236 18 G HA3 -0.309 3.650 3.960 -0.003 0.000 0.236 18 G C 0.157 175.028 174.900 -0.049 0.000 0.987 18 G CA 0.234 45.310 45.100 -0.041 0.000 0.635 18 G HN 0.579 nan 8.290 nan 0.000 0.520 19 Q N 1.039 120.803 119.800 -0.060 0.000 2.360 19 Q HA 0.406 4.744 4.340 -0.003 0.000 0.254 19 Q C -0.266 175.688 176.000 -0.077 0.000 0.975 19 Q CA -0.744 55.021 55.803 -0.063 0.000 0.912 19 Q CB 0.264 28.965 28.738 -0.062 0.000 1.212 19 Q HN 0.333 nan 8.270 nan 0.000 0.452 20 N N 1.774 120.428 118.700 -0.077 0.000 2.412 20 N HA 0.075 4.813 4.740 -0.003 0.000 0.254 20 N C -0.876 174.574 175.510 -0.101 0.000 1.232 20 N CA 0.198 53.191 53.050 -0.095 0.000 0.880 20 N CB 1.067 39.499 38.487 -0.091 0.000 1.076 20 N HN 0.331 nan 8.380 nan 0.000 0.458 21 V N 1.273 121.111 119.914 -0.127 0.000 3.007 21 V HA 0.561 4.679 4.120 -0.003 0.000 0.311 21 V C -0.734 175.248 176.094 -0.187 0.000 1.120 21 V CA -0.468 61.751 62.300 -0.135 0.000 0.980 21 V CB 2.488 34.238 31.823 -0.122 0.000 1.033 21 V HN 0.687 nan 8.190 nan 0.000 0.429 22 T N 6.101 120.545 114.554 -0.183 0.000 2.812 22 T HA 0.637 4.985 4.350 -0.003 0.000 0.282 22 T C -0.957 173.602 174.700 -0.236 0.000 0.990 22 T CA -0.226 61.733 62.100 -0.235 0.000 0.960 22 T CB 1.157 69.913 68.868 -0.186 0.000 0.948 22 T HN 0.383 nan 8.240 nan 0.000 0.438 23 L N 2.672 123.682 121.223 -0.355 0.000 2.307 23 L HA 0.601 4.939 4.340 -0.003 0.000 0.282 23 L C 0.608 177.414 176.870 -0.108 0.000 1.051 23 L CA -0.135 54.542 54.840 -0.273 0.000 0.804 23 L CB 1.717 43.492 42.059 -0.474 0.000 1.197 23 L HN 0.596 nan 8.230 nan 0.000 0.431 24 S N 2.088 117.822 115.700 0.058 0.000 2.541 24 S HA 0.645 5.113 4.470 -0.003 0.000 0.283 24 S C -0.824 173.936 174.600 0.268 0.000 1.196 24 S CA -0.511 57.768 58.200 0.132 0.000 1.062 24 S CB 0.931 64.166 63.200 0.059 0.000 1.009 24 S HN 0.772 nan 8.310 nan 0.000 0.502 25 c N 4.460 123.216 118.600 0.260 0.000 2.607 25 c HA 0.682 5.250 4.570 -0.003 0.000 0.350 25 c C -0.945 173.204 174.090 0.098 0.000 1.101 25 c CA -0.334 56.083 56.329 0.146 0.000 1.282 25 c CB 0.289 42.823 42.510 0.040 0.000 1.825 25 c HN 1.061 nan 8.230 nan 0.000 0.460 26 E N 3.170 123.395 120.200 0.043 0.000 2.293 26 E HA 0.538 4.886 4.350 -0.003 0.000 0.270 26 E C -1.543 175.053 176.600 -0.007 0.000 0.879 26 E CA -0.310 56.106 56.400 0.027 0.000 0.756 26 E CB 1.713 31.427 29.700 0.023 0.000 1.208 26 E HN 0.765 nan 8.360 nan 0.000 0.428 27 Q N 3.407 123.195 119.800 -0.021 0.000 2.263 27 Q HA 0.171 4.510 4.340 -0.003 0.000 0.262 27 Q C -1.563 174.389 176.000 -0.080 0.000 0.984 27 Q CA -0.571 55.194 55.803 -0.063 0.000 0.813 27 Q CB 1.090 29.790 28.738 -0.064 0.000 1.299 27 Q HN 0.676 nan 8.270 nan 0.000 0.428 28 N N 4.691 123.329 118.700 -0.102 0.000 2.380 28 N HA 0.134 4.872 4.740 -0.003 0.000 0.255 28 N C 0.257 175.670 175.510 -0.161 0.000 1.158 28 N CA -0.162 52.826 53.050 -0.103 0.000 0.878 28 N CB 0.063 38.507 38.487 -0.071 0.000 1.138 28 N HN 0.606 nan 8.380 nan 0.000 0.509 29 L N -0.814 120.244 121.223 -0.274 0.000 2.591 29 L HA 0.164 4.503 4.340 -0.003 0.000 0.228 29 L C 0.340 177.027 176.870 -0.306 0.000 1.133 29 L CA -0.077 54.504 54.840 -0.432 0.000 0.880 29 L CB -0.606 40.893 42.059 -0.932 0.000 1.033 29 L HN 0.239 nan 8.230 nan 0.000 0.450 30 N N 0.068 118.676 118.700 -0.154 0.000 2.776 30 N HA -0.240 4.498 4.740 -0.003 0.000 0.249 30 N C -0.081 175.482 175.510 0.088 0.000 1.111 30 N CA 0.500 53.532 53.050 -0.031 0.000 0.711 30 N CB -1.598 36.880 38.487 -0.015 0.000 1.065 30 N HN 0.507 nan 8.380 nan 0.000 0.556 31 H N -0.689 118.348 119.070 -0.056 0.000 2.525 31 H HA 0.124 4.680 4.556 -0.000 0.000 0.339 31 H C 0.413 175.698 175.328 -0.072 0.000 1.109 31 H CA -0.852 55.163 56.048 -0.055 0.000 1.352 31 H CB 1.007 30.749 29.762 -0.034 0.000 1.461 31 H HN 0.173 nan 8.280 nan 0.000 0.533 32 D N 1.497 121.902 120.400 0.010 0.000 2.183 32 D HA 0.042 4.680 4.640 -0.003 0.000 0.205 32 D C 0.477 176.711 176.300 -0.110 0.000 0.962 32 D CA 0.547 54.509 54.000 -0.064 0.000 0.849 32 D CB 0.326 41.066 40.800 -0.101 0.000 0.978 32 D HN 0.523 nan 8.370 nan 0.000 0.488 33 A N 0.478 123.240 122.820 -0.096 0.000 2.317 33 A HA 0.700 5.019 4.320 -0.003 0.000 0.327 33 A C -0.280 177.196 177.584 -0.180 0.000 1.178 33 A CA -0.349 51.581 52.037 -0.178 0.000 0.817 33 A CB 1.010 19.984 19.000 -0.043 0.000 1.189 33 A HN 0.009 nan 8.150 nan 0.000 0.489 34 M N 1.231 120.518 119.600 -0.522 0.000 2.550 34 M HA 0.556 5.034 4.480 -0.003 0.000 0.292 34 M C -1.796 174.168 176.300 -0.560 0.000 1.221 34 M CA -0.206 54.872 55.300 -0.369 0.000 0.873 34 M CB 2.415 34.822 32.600 -0.321 0.000 1.727 34 M HN 0.720 nan 8.290 nan 0.000 0.459 35 Y N -0.615 119.686 120.300 0.002 0.000 2.504 35 Y HA 0.465 5.013 4.550 -0.003 0.000 0.344 35 Y C -1.521 174.275 175.900 -0.173 0.000 1.023 35 Y CA -0.641 57.464 58.100 0.008 0.000 1.020 35 Y CB 1.727 40.066 38.460 -0.201 0.000 1.282 35 Y HN 0.638 nan 8.280 nan 0.000 0.454 36 W N 2.753 124.094 121.300 0.068 0.000 2.587 36 W HA 0.638 5.294 4.660 -0.005 0.000 0.324 36 W C -1.407 174.955 176.519 -0.261 0.000 1.040 36 W CA -0.649 56.662 57.345 -0.057 0.000 1.222 36 W CB 1.248 30.645 29.460 -0.105 0.000 1.381 36 W HN 0.377 nan 8.180 nan 0.000 0.483 37 Y N 1.989 122.513 120.300 0.374 0.000 2.524 37 Y HA 0.590 5.138 4.550 -0.004 0.000 0.344 37 Y C 0.258 176.247 175.900 0.149 0.000 1.012 37 Y CA -1.610 56.622 58.100 0.220 0.000 1.068 37 Y CB 1.789 40.359 38.460 0.183 0.000 1.249 37 Y HN 0.338 nan 8.280 nan 0.000 0.468 38 R N 1.067 121.673 120.500 0.176 0.000 2.778 38 R HA 0.650 4.988 4.340 -0.003 0.000 0.277 38 R C -1.417 174.893 176.300 0.017 0.000 0.977 38 R CA -1.104 54.947 56.100 -0.081 0.000 0.950 38 R CB 2.065 32.192 30.300 -0.289 0.000 1.165 38 R HN 0.737 nan 8.270 nan 0.000 0.474 39 Q N 1.944 121.740 119.800 -0.006 0.000 2.309 39 Q HA 0.270 4.608 4.340 -0.003 0.000 0.270 39 Q C -1.708 174.329 176.000 0.062 0.000 1.023 39 Q CA -0.607 55.235 55.803 0.065 0.000 0.758 39 Q CB 1.848 30.673 28.738 0.145 0.000 1.247 39 Q HN 0.747 nan 8.270 nan 0.000 0.455 40 D N 4.950 125.378 120.400 0.048 0.000 2.350 40 D HA 0.266 4.904 4.640 -0.003 0.000 0.245 40 D C -1.923 174.402 176.300 0.042 0.000 1.036 40 D CA -1.591 52.440 54.000 0.051 0.000 0.848 40 D CB 1.979 42.812 40.800 0.054 0.000 1.307 40 D HN 0.289 nan 8.370 nan 0.000 0.469 41 P HA -0.105 nan 4.420 nan 0.000 0.216 41 P C 1.410 178.724 177.300 0.024 0.000 1.150 41 P CA 0.980 64.097 63.100 0.029 0.000 0.843 41 P CB 0.220 31.941 31.700 0.035 0.000 0.787 42 G N -0.658 108.161 108.800 0.031 0.000 2.572 42 G HA2 -0.156 3.802 3.960 -0.003 0.000 0.216 42 G HA3 -0.156 3.802 3.960 -0.003 0.000 0.216 42 G C 1.065 175.979 174.900 0.023 0.000 1.133 42 G CA 0.280 45.395 45.100 0.026 0.000 0.791 42 G HN 0.408 nan 8.290 nan 0.000 0.538 43 Q N -0.386 119.430 119.800 0.027 0.000 2.127 43 Q HA 0.361 4.700 4.340 -0.003 0.000 0.222 43 Q C 1.252 177.265 176.000 0.022 0.000 0.794 43 Q CA 0.025 55.844 55.803 0.028 0.000 1.010 43 Q CB 1.066 29.828 28.738 0.040 0.000 1.170 43 Q HN 0.319 nan 8.270 nan 0.000 0.479 44 G N 2.737 111.544 108.800 0.012 0.000 2.581 44 G HA2 -0.325 3.634 3.960 -0.003 0.000 0.291 44 G HA3 -0.325 3.634 3.960 -0.003 0.000 0.291 44 G C -0.293 174.612 174.900 0.008 0.000 1.277 44 G CA -0.161 44.937 45.100 -0.004 0.000 0.959 44 G HN 0.291 nan 8.290 nan 0.000 0.554 45 L N 0.985 122.196 121.223 -0.020 0.000 2.313 45 L HA 0.467 4.805 4.340 -0.003 0.000 0.282 45 L C 1.053 177.985 176.870 0.103 0.000 1.092 45 L CA -0.051 54.789 54.840 -0.001 0.000 0.831 45 L CB 0.683 42.632 42.059 -0.184 0.000 1.159 45 L HN 0.457 nan 8.230 nan 0.000 0.442 46 R N 3.203 123.817 120.500 0.190 0.000 2.534 46 R HA 0.429 4.767 4.340 -0.003 0.000 0.301 46 R C -1.031 175.442 176.300 0.288 0.000 0.961 46 R CA -1.071 55.152 56.100 0.205 0.000 0.871 46 R CB 2.342 32.719 30.300 0.128 0.000 1.170 46 R HN 0.340 nan 8.270 nan 0.000 0.446 47 L N 4.476 125.843 121.223 0.241 0.000 2.361 47 L HA 0.217 4.556 4.340 -0.003 0.000 0.278 47 L C 0.417 177.305 176.870 0.031 0.000 1.113 47 L CA 0.605 55.483 54.840 0.064 0.000 0.849 47 L CB 0.518 42.572 42.059 -0.009 0.000 1.155 47 L HN 0.740 nan 8.230 nan 0.000 0.452 48 I N 4.472 125.050 120.570 0.013 0.000 2.368 48 I HA 0.057 4.225 4.170 -0.003 0.000 0.238 48 I C -0.320 175.825 176.117 0.046 0.000 1.076 48 I CA 0.464 61.767 61.300 0.006 0.000 1.397 48 I CB 0.089 38.000 38.000 -0.148 0.000 1.141 48 I HN 0.467 nan 8.210 nan 0.000 0.430 49 Y N -1.037 119.356 120.300 0.156 0.000 2.571 49 Y HA 0.462 5.011 4.550 -0.002 0.000 0.341 49 Y C -0.961 175.255 175.900 0.528 0.000 1.076 49 Y CA -1.225 57.060 58.100 0.309 0.000 1.029 49 Y CB 1.926 40.484 38.460 0.163 0.000 1.308 49 Y HN 0.054 nan 8.280 nan 0.000 0.461 50 Y N -1.084 119.472 120.300 0.427 0.000 2.655 50 Y HA 0.793 5.341 4.550 -0.004 0.000 0.336 50 Y C -1.164 174.699 175.900 -0.061 0.000 1.154 50 Y CA -1.252 56.910 58.100 0.104 0.000 1.055 50 Y CB 2.092 40.423 38.460 -0.214 0.000 1.295 50 Y HN 0.412 nan 8.280 nan 0.000 0.465 51 S N 0.821 116.192 115.700 -0.549 0.000 2.737 51 S HA 0.227 4.695 4.470 -0.003 0.000 0.269 51 S C -0.406 173.893 174.600 -0.503 0.000 1.150 51 S CA -0.603 57.261 58.200 -0.559 0.000 1.077 51 S CB 1.377 64.038 63.200 -0.898 0.000 1.075 51 S HN 0.876 nan 8.310 nan 0.000 0.476 52 Q N 2.931 122.524 119.800 -0.345 0.000 2.297 52 Q HA 0.293 4.631 4.340 -0.003 0.000 0.204 52 Q C 0.426 176.311 176.000 -0.191 0.000 0.962 52 Q CA 0.874 56.544 55.803 -0.222 0.000 0.879 52 Q CB 0.298 28.952 28.738 -0.139 0.000 0.947 52 Q HN 0.763 nan 8.270 nan 0.000 0.462 53 I N -1.909 118.544 120.570 -0.195 0.000 2.947 53 I HA 0.140 4.309 4.170 -0.003 0.000 0.301 53 I C -1.103 174.938 176.117 -0.128 0.000 1.453 53 I CA -0.963 60.251 61.300 -0.144 0.000 0.984 53 I CB 1.924 39.858 38.000 -0.110 0.000 1.333 53 I HN -0.277 nan 8.210 nan 0.000 0.475 54 V N 6.118 125.978 119.914 -0.091 0.000 2.726 54 V HA 0.004 4.122 4.120 -0.003 0.000 0.304 54 V C 0.897 176.969 176.094 -0.037 0.000 1.115 54 V CA 1.654 63.922 62.300 -0.054 0.000 1.264 54 V CB -0.184 31.618 31.823 -0.036 0.000 0.867 54 V HN 1.092 nan 8.190 nan 0.000 0.498 55 N N 3.158 121.863 118.700 0.008 0.000 2.714 55 N HA -0.182 4.557 4.740 -0.003 0.000 0.250 55 N C -0.693 174.794 175.510 -0.039 0.000 1.117 55 N CA 1.481 54.548 53.050 0.028 0.000 0.719 55 N CB -0.989 37.501 38.487 0.004 0.000 1.081 55 N HN 0.968 nan 8.380 nan 0.000 0.557 56 D N -0.154 120.213 120.400 -0.055 0.000 2.863 56 D HA 0.512 5.150 4.640 -0.003 0.000 0.245 56 D C -0.809 175.429 176.300 -0.103 0.000 1.211 56 D CA -0.348 53.545 54.000 -0.178 0.000 0.888 56 D CB 0.527 41.226 40.800 -0.170 0.000 1.483 56 D HN 0.104 nan 8.370 nan 0.000 0.533 57 F N 0.785 120.683 119.950 -0.087 0.000 2.662 57 F HA 0.666 5.190 4.527 -0.004 0.000 0.312 57 F C -1.196 174.584 175.800 -0.033 0.000 1.113 57 F CA -0.925 57.039 58.000 -0.061 0.000 0.951 57 F CB 1.178 40.259 39.000 0.135 0.000 1.344 57 F HN 0.269 nan 8.300 nan 0.000 0.462 58 Q N 0.365 120.296 119.800 0.219 0.000 2.522 58 Q HA 0.461 4.799 4.340 -0.003 0.000 0.285 58 Q C -2.019 174.037 176.000 0.094 0.000 0.982 58 Q CA -1.337 54.511 55.803 0.076 0.000 0.805 58 Q CB 2.566 31.174 28.738 -0.217 0.000 1.457 58 Q HN 0.746 nan 8.270 nan 0.000 0.394 59 K N 0.680 121.063 120.400 -0.028 0.000 2.350 59 K HA 0.370 4.689 4.320 -0.003 0.000 0.279 59 K C 0.447 177.028 176.600 -0.031 0.000 1.027 59 K CA 0.328 56.423 56.287 -0.320 0.000 0.969 59 K CB 0.850 33.219 32.500 -0.219 0.000 0.954 59 K HN 0.705 nan 8.250 nan 0.000 0.474 60 G N 1.240 109.983 108.800 -0.095 0.000 2.546 60 G HA2 -0.058 3.900 3.960 -0.003 0.000 0.239 60 G HA3 -0.058 3.900 3.960 -0.003 0.000 0.239 60 G C 0.191 175.106 174.900 0.025 0.000 1.476 60 G CA -0.233 44.909 45.100 0.070 0.000 1.064 60 G HN 0.607 nan 8.290 nan 0.000 0.561 61 D N -0.415 120.007 120.400 0.038 0.000 2.249 61 D HA -0.014 4.624 4.640 -0.003 0.000 0.205 61 D C 1.278 177.612 176.300 0.056 0.000 0.962 61 D CA 0.825 54.853 54.000 0.047 0.000 0.860 61 D CB 0.263 41.097 40.800 0.057 0.000 0.955 61 D HN 0.372 nan 8.370 nan 0.000 0.505 62 I N -1.801 118.813 120.570 0.072 0.000 2.859 62 I HA 0.510 4.678 4.170 -0.003 0.000 0.296 62 I C 0.810 177.042 176.117 0.191 0.000 1.300 62 I CA -0.674 60.703 61.300 0.129 0.000 1.020 62 I CB 1.312 39.414 38.000 0.170 0.000 1.823 62 I HN -0.313 nan 8.210 nan 0.000 0.599 63 A N 1.825 124.705 122.820 0.099 0.000 2.132 63 A HA 0.290 4.608 4.320 -0.003 0.000 0.213 63 A C 1.363 179.120 177.584 0.289 0.000 1.154 63 A CA 0.813 52.913 52.037 0.105 0.000 0.753 63 A CB -0.374 18.438 19.000 -0.315 0.000 0.826 63 A HN 0.686 nan 8.150 nan 0.000 0.469 64 E N -0.034 120.274 120.200 0.179 0.000 2.498 64 E HA 0.369 4.717 4.350 -0.003 0.000 0.252 64 E C 1.197 177.783 176.600 -0.023 0.000 1.025 64 E CA 0.440 56.895 56.400 0.091 0.000 0.938 64 E CB -1.170 28.562 29.700 0.053 0.000 0.947 64 E HN 1.898 nan 8.360 nan 0.000 0.478 65 G N 1.306 110.072 108.800 -0.057 0.000 2.175 65 G HA2 -0.198 3.760 3.960 -0.003 0.000 0.244 65 G HA3 -0.198 3.760 3.960 -0.003 0.000 0.244 65 G C 0.001 174.710 174.900 -0.318 0.000 0.982 65 G CA 0.314 45.279 45.100 -0.226 0.000 0.641 65 G HN 0.733 nan 8.290 nan 0.000 0.527 66 Y N 1.023 121.363 120.300 0.067 0.000 2.509 66 Y HA 0.716 5.264 4.550 -0.003 0.000 0.341 66 Y C 0.616 176.491 175.900 -0.042 0.000 1.038 66 Y CA -0.540 57.566 58.100 0.009 0.000 1.089 66 Y CB 2.354 40.881 38.460 0.112 0.000 1.241 66 Y HN 0.581 nan 8.280 nan 0.000 0.468 67 S N 0.754 116.364 115.700 -0.149 0.000 2.556 67 S HA 0.896 5.365 4.470 -0.003 0.000 0.271 67 S C -1.217 172.938 174.600 -0.741 0.000 1.135 67 S CA -0.670 57.246 58.200 -0.474 0.000 0.858 67 S CB 1.283 64.322 63.200 -0.270 0.000 1.114 67 S HN 0.953 nan 8.310 nan 0.000 0.468 68 V N -1.059 118.224 119.914 -1.052 0.000 3.158 68 V HA 1.034 5.152 4.120 -0.003 0.000 0.311 68 V C -0.437 175.108 176.094 -0.916 0.000 1.181 68 V CA -0.374 61.336 62.300 -0.984 0.000 1.054 68 V CB 1.214 32.357 31.823 -1.133 0.000 1.085 68 V HN 1.672 nan 8.190 nan 0.000 0.446 69 S N 0.684 116.054 115.700 -0.551 0.000 2.579 69 S HA 0.849 5.317 4.470 -0.003 0.000 0.272 69 S C -0.801 173.849 174.600 0.084 0.000 1.141 69 S CA -0.868 57.160 58.200 -0.287 0.000 0.843 69 S CB 2.310 65.434 63.200 -0.127 0.000 1.122 69 S HN 1.214 nan 8.310 nan 0.000 0.468 70 R N 0.649 121.282 120.500 0.222 0.000 2.644 70 R HA 0.399 4.737 4.340 -0.003 0.000 0.271 70 R C 0.218 176.595 176.300 0.128 0.000 1.687 70 R CA -0.104 56.125 56.100 0.214 0.000 1.655 70 R CB -0.144 30.269 30.300 0.189 0.000 1.285 70 R HN 0.872 nan 8.270 nan 0.000 0.643 71 E N 0.923 121.178 120.200 0.092 0.000 2.107 71 E HA -0.020 4.328 4.350 -0.003 0.000 0.191 71 E C -0.039 176.584 176.600 0.037 0.000 0.982 71 E CA 0.943 57.377 56.400 0.057 0.000 0.809 71 E CB 0.336 30.061 29.700 0.040 0.000 0.756 71 E HN 0.189 nan 8.360 nan 0.000 0.459 72 K N 0.447 120.871 120.400 0.040 0.000 2.318 72 K HA 0.200 4.518 4.320 -0.003 0.000 0.249 72 K C 0.293 176.901 176.600 0.013 0.000 0.942 72 K CA -0.359 55.941 56.287 0.023 0.000 0.808 72 K CB 2.023 34.538 32.500 0.024 0.000 1.189 72 K HN -0.171 nan 8.250 nan 0.000 0.428 73 K N 1.761 122.159 120.400 -0.004 0.000 2.103 73 K HA -0.165 4.153 4.320 -0.003 0.000 0.207 73 K C 1.357 177.950 176.600 -0.012 0.000 1.048 73 K CA 1.799 58.075 56.287 -0.018 0.000 0.930 73 K CB 0.344 32.832 32.500 -0.020 0.000 0.716 73 K HN 0.582 nan 8.250 nan 0.000 0.444 74 E N 0.333 120.534 120.200 0.000 0.000 2.442 74 E HA -0.030 4.319 4.350 -0.003 0.000 0.195 74 E C -0.136 176.481 176.600 0.028 0.000 1.030 74 E CA 0.241 56.641 56.400 0.000 0.000 0.869 74 E CB 0.280 29.976 29.700 -0.007 0.000 0.857 74 E HN 0.220 nan 8.360 nan 0.000 0.505 75 S N -0.086 115.651 115.700 0.061 0.000 2.595 75 S HA 0.655 5.124 4.470 -0.003 0.000 0.281 75 S C -1.026 173.718 174.600 0.241 0.000 1.117 75 S CA -0.943 57.329 58.200 0.120 0.000 0.873 75 S CB 1.542 64.797 63.200 0.092 0.000 1.108 75 S HN 0.146 nan 8.310 nan 0.000 0.477 76 F N 2.480 122.480 119.950 0.083 0.000 3.167 76 F HA 0.472 4.996 4.527 -0.005 0.000 0.389 76 F C -3.014 172.972 175.800 0.309 0.000 1.233 76 F CA -2.205 55.881 58.000 0.145 0.000 1.238 76 F CB 1.495 40.570 39.000 0.125 0.000 1.971 76 F HN 0.340 nan 8.300 nan 0.000 0.651 77 P HA 0.274 nan 4.420 nan 0.000 0.281 77 P C -0.933 176.051 177.300 -0.525 0.000 1.252 77 P CA -0.311 62.703 63.100 -0.143 0.000 0.778 77 P CB 2.084 33.710 31.700 -0.125 0.000 0.895 78 L N 3.759 124.487 121.223 -0.825 0.000 2.287 78 L HA 0.465 4.803 4.340 -0.003 0.000 0.287 78 L C -0.366 176.077 176.870 -0.712 0.000 1.022 78 L CA 0.205 54.373 54.840 -1.120 0.000 0.814 78 L CB 1.180 42.004 42.059 -2.059 0.000 1.217 78 L HN 0.244 nan 8.230 nan 0.000 0.420 79 T N 4.612 118.859 114.554 -0.511 0.000 2.795 79 T HA 0.540 4.888 4.350 -0.003 0.000 0.282 79 T C -0.539 174.029 174.700 -0.219 0.000 0.980 79 T CA -0.373 61.526 62.100 -0.335 0.000 1.012 79 T CB 1.335 70.043 68.868 -0.266 0.000 0.936 79 T HN 0.360 nan 8.240 nan 0.000 0.457 80 V N 4.481 124.274 119.914 -0.201 0.000 2.347 80 V HA 0.485 4.603 4.120 -0.003 0.000 0.280 80 V C 0.817 176.808 176.094 -0.170 0.000 1.021 80 V CA -0.884 61.327 62.300 -0.148 0.000 0.847 80 V CB 1.074 32.804 31.823 -0.155 0.000 0.990 80 V HN 1.087 nan 8.190 nan 0.000 0.444 81 T N 1.039 115.479 114.554 -0.191 0.000 2.943 81 T HA 0.280 4.628 4.350 -0.003 0.000 0.284 81 T C 1.293 175.910 174.700 -0.139 0.000 1.015 81 T CA -0.036 61.976 62.100 -0.147 0.000 1.042 81 T CB 1.568 70.362 68.868 -0.123 0.000 1.055 81 T HN 0.494 nan 8.240 nan 0.000 0.500 82 S N 1.219 116.860 115.700 -0.099 0.000 2.407 82 S HA -0.153 4.316 4.470 -0.003 0.000 0.235 82 S C 2.250 176.803 174.600 -0.078 0.000 1.036 82 S CA 1.150 59.304 58.200 -0.077 0.000 1.013 82 S CB -0.937 62.229 63.200 -0.057 0.000 0.820 82 S HN 0.991 nan 8.310 nan 0.000 0.476 83 A N 0.810 123.577 122.820 -0.088 0.000 2.239 83 A HA -0.020 4.298 4.320 -0.003 0.000 0.209 83 A C 2.100 179.620 177.584 -0.106 0.000 1.171 83 A CA 0.656 52.646 52.037 -0.079 0.000 0.768 83 A CB -0.356 18.605 19.000 -0.065 0.000 0.790 83 A HN 0.320 nan 8.150 nan 0.000 0.478 84 Q N -0.501 119.202 119.800 -0.161 0.000 2.020 84 Q HA -0.117 4.221 4.340 -0.003 0.000 0.198 84 Q C 0.799 176.736 176.000 -0.104 0.000 0.974 84 Q CA 1.933 57.603 55.803 -0.222 0.000 0.829 84 Q CB -0.018 28.480 28.738 -0.400 0.000 0.894 84 Q HN 0.735 nan 8.270 nan 0.000 0.433 85 K N -2.122 118.244 120.400 -0.057 0.000 3.374 85 K HA -0.175 4.143 4.320 -0.003 0.000 0.436 85 K C -0.018 176.597 176.600 0.026 0.000 0.381 85 K CA 1.225 57.506 56.287 -0.009 0.000 1.923 85 K CB -1.174 31.324 32.500 -0.003 0.000 0.654 85 K HN 0.205 nan 8.250 nan 0.000 0.432 86 N N 1.492 120.217 118.700 0.043 0.000 2.735 86 N HA 0.161 4.899 4.740 -0.003 0.000 0.312 86 N C -2.255 173.334 175.510 0.133 0.000 1.843 86 N CA -1.112 51.990 53.050 0.088 0.000 0.945 86 N CB 1.197 39.741 38.487 0.095 0.000 1.299 86 N HN 0.152 nan 8.380 nan 0.000 0.489 87 P HA -0.096 nan 4.420 nan 0.000 0.222 87 P C -0.054 177.435 177.300 0.316 0.000 1.147 87 P CA 0.845 64.070 63.100 0.208 0.000 0.790 87 P CB 0.056 31.815 31.700 0.098 0.000 0.780 88 T N 1.385 116.082 114.554 0.238 0.000 2.784 88 T HA 0.409 4.757 4.350 -0.003 0.000 0.291 88 T C 0.396 175.227 174.700 0.219 0.000 0.942 88 T CA 0.637 62.891 62.100 0.258 0.000 1.161 88 T CB -0.002 69.007 68.868 0.235 0.000 0.885 88 T HN 0.259 nan 8.240 nan 0.000 0.534 89 A N 3.404 126.358 122.820 0.223 0.000 2.490 89 A HA 0.604 4.922 4.320 -0.003 0.000 0.292 89 A C -1.878 175.749 177.584 0.071 0.000 1.047 89 A CA -0.926 51.127 52.037 0.028 0.000 0.632 89 A CB 0.683 19.510 19.000 -0.289 0.000 1.323 89 A HN 0.591 nan 8.150 nan 0.000 0.448 90 F N 1.148 120.999 119.950 -0.164 0.000 2.405 90 F HA 0.728 5.253 4.527 -0.002 0.000 0.355 90 F C -1.224 174.483 175.800 -0.155 0.000 1.121 90 F CA -0.851 57.107 58.000 -0.069 0.000 1.112 90 F CB 0.576 39.556 39.000 -0.033 0.000 1.126 90 F HN 0.414 nan 8.300 nan 0.000 0.481 91 Y N 6.596 126.726 120.300 -0.284 0.000 2.331 91 Y HA 0.583 5.131 4.550 -0.003 0.000 0.338 91 Y C -0.673 175.099 175.900 -0.212 0.000 0.992 91 Y CA -0.681 57.363 58.100 -0.093 0.000 1.121 91 Y CB 1.420 39.932 38.460 0.088 0.000 1.184 91 Y HN 0.414 nan 8.280 nan 0.000 0.469 92 L N 4.677 125.967 121.223 0.112 0.000 2.356 92 L HA 0.595 4.933 4.340 -0.003 0.000 0.277 92 L C -0.661 176.245 176.870 0.060 0.000 0.996 92 L CA -0.815 54.050 54.840 0.043 0.000 0.822 92 L CB 1.299 43.413 42.059 0.093 0.000 1.256 92 L HN 0.781 nan 8.230 nan 0.000 0.413 93 c N 1.987 120.379 118.600 -0.346 0.000 2.454 93 c HA 1.020 5.588 4.570 -0.003 0.000 0.336 93 c C 0.059 173.989 174.090 -0.268 0.000 1.189 93 c CA -0.451 55.452 56.329 -0.709 0.000 1.877 93 c CB 0.956 42.508 42.510 -1.597 0.000 2.348 93 c HN 0.955 nan 8.230 nan 0.000 0.508 94 A N 2.306 124.982 122.820 -0.241 0.000 2.587 94 A HA 0.960 5.278 4.320 -0.003 0.000 0.293 94 A C -0.409 177.172 177.584 -0.005 0.000 1.087 94 A CA 0.042 51.909 52.037 -0.284 0.000 0.692 94 A CB 1.467 19.971 19.000 -0.828 0.000 1.291 94 A HN 2.166 nan 8.150 nan 0.000 0.407 95 S N 0.033 115.777 115.700 0.073 0.000 2.570 95 S HA 0.908 5.376 4.470 -0.003 0.000 0.286 95 S C -0.412 174.367 174.600 0.300 0.000 1.099 95 S CA 0.070 58.425 58.200 0.257 0.000 0.913 95 S CB 1.611 64.974 63.200 0.270 0.000 1.085 95 S HN 2.056 nan 8.310 nan 0.000 0.480 96 S N 0.122 115.910 115.700 0.146 0.000 2.569 96 S HA 0.609 5.077 4.470 -0.003 0.000 0.280 96 S C 0.825 175.063 174.600 -0.604 0.000 1.111 96 S CA -0.118 57.942 58.200 -0.232 0.000 0.887 96 S CB 1.260 64.453 63.200 -0.013 0.000 1.095 96 S HN 0.960 nan 8.310 nan 0.000 0.476 97 S N 1.141 116.323 115.700 -0.864 0.000 2.380 97 S HA -0.131 4.337 4.470 -0.003 0.000 0.229 97 S C 0.708 175.071 174.600 -0.395 0.000 1.050 97 S CA 1.353 59.243 58.200 -0.515 0.000 1.100 97 S CB -0.368 62.708 63.200 -0.207 0.000 0.984 97 S HN 0.776 nan 8.310 nan 0.000 0.434 98 R N 0.232 120.360 120.500 -0.620 0.000 2.867 98 R HA 0.444 4.782 4.340 -0.003 0.000 0.268 98 R C -0.577 175.511 176.300 -0.353 0.000 1.014 98 R CA -0.206 55.531 56.100 -0.604 0.000 0.946 98 R CB 1.723 31.427 30.300 -0.994 0.000 1.208 98 R HN 0.404 nan 8.270 nan 0.000 0.477 99 S N 0.570 116.197 115.700 -0.123 0.000 2.546 99 S HA 0.015 4.483 4.470 -0.003 0.000 0.290 99 S C 0.788 175.494 174.600 0.177 0.000 1.290 99 S CA 0.340 58.620 58.200 0.132 0.000 1.069 99 S CB 0.958 64.249 63.200 0.153 0.000 0.846 99 S HN 1.137 nan 8.310 nan 0.000 0.495 100 S N 0.773 116.613 115.700 0.233 0.000 2.765 100 S HA -0.221 4.247 4.470 -0.003 0.000 0.266 100 S C 0.073 174.816 174.600 0.239 0.000 1.302 100 S CA 0.557 58.866 58.200 0.181 0.000 1.274 100 S CB -2.830 60.479 63.200 0.181 0.000 1.559 100 S HN 0.849 nan 8.310 nan 0.000 0.658 101 Y N 3.285 123.572 120.300 -0.022 0.000 2.240 101 Y HA 0.386 4.935 4.550 -0.002 0.000 0.341 101 Y C 1.157 177.005 175.900 -0.086 0.000 1.326 101 Y CA -0.544 57.530 58.100 -0.045 0.000 1.569 101 Y CB 0.236 38.671 38.460 -0.041 0.000 1.426 101 Y HN 0.525 nan 8.280 nan 0.000 0.587 102 E N 1.462 121.700 120.200 0.062 0.000 2.465 102 E HA -0.035 4.313 4.350 -0.003 0.000 0.260 102 E C -1.343 175.196 176.600 -0.100 0.000 0.980 102 E CA -0.071 56.291 56.400 -0.064 0.000 0.927 102 E CB 0.419 30.063 29.700 -0.094 0.000 0.934 102 E HN 0.526 nan 8.360 nan 0.000 0.459 103 Q N 2.318 121.984 119.800 -0.224 0.000 2.245 103 Q HA 0.301 4.640 4.340 -0.003 0.000 0.256 103 Q C -1.324 174.452 176.000 -0.372 0.000 0.942 103 Q CA -0.657 54.991 55.803 -0.258 0.000 0.896 103 Q CB 1.431 29.903 28.738 -0.444 0.000 1.272 103 Q HN 0.547 nan 8.270 nan 0.000 0.442 104 Y N 1.014 121.253 120.300 -0.101 0.000 2.335 104 Y HA 0.390 4.941 4.550 0.000 0.000 0.338 104 Y C -0.654 175.180 175.900 -0.110 0.000 0.977 104 Y CA -0.616 57.485 58.100 0.001 0.000 1.114 104 Y CB 0.983 39.498 38.460 0.091 0.000 1.182 104 Y HN 0.497 nan 8.280 nan 0.000 0.463 105 F N 1.182 121.195 119.950 0.105 0.000 2.425 105 F HA 0.609 5.134 4.527 -0.003 0.000 0.331 105 F C 1.028 176.846 175.800 0.030 0.000 1.085 105 F CA -0.635 57.388 58.000 0.038 0.000 1.028 105 F CB 1.300 40.292 39.000 -0.014 0.000 1.177 105 F HN 0.589 nan 8.300 nan 0.000 0.487 106 G N 1.748 110.645 108.800 0.160 0.000 2.616 106 G HA2 0.277 4.235 3.960 -0.003 0.000 0.268 106 G HA3 0.277 4.235 3.960 -0.003 0.000 0.268 106 G C -1.881 173.080 174.900 0.102 0.000 1.213 106 G CA -1.032 44.116 45.100 0.081 0.000 0.926 106 G HN 0.468 nan 8.290 nan 0.000 0.523 107 P HA 0.125 nan 4.420 nan 0.000 0.237 107 P C 0.956 178.318 177.300 0.103 0.000 1.178 107 P CA 1.166 64.315 63.100 0.082 0.000 0.766 107 P CB -0.004 31.726 31.700 0.050 0.000 0.876 108 G N -0.968 107.823 108.800 -0.016 0.000 2.758 108 G HA2 -0.080 3.878 3.960 -0.003 0.000 0.686 108 G HA3 -0.080 3.878 3.960 -0.003 0.000 0.686 108 G C -0.935 173.914 174.900 -0.084 0.000 1.389 108 G CA -0.648 44.299 45.100 -0.255 0.000 0.845 108 G HN 0.194 nan 8.290 nan 0.000 0.572 109 T N 0.688 115.158 114.554 -0.141 0.000 2.921 109 T HA 0.595 4.943 4.350 -0.003 0.000 0.297 109 T C 0.146 174.954 174.700 0.180 0.000 1.013 109 T CA -0.627 61.493 62.100 0.033 0.000 0.990 109 T CB 1.611 70.525 68.868 0.076 0.000 1.023 109 T HN 0.749 nan 8.240 nan 0.000 0.447 110 R N 3.144 123.739 120.500 0.158 0.000 2.229 110 R HA 0.579 4.917 4.340 -0.003 0.000 0.332 110 R C -1.128 175.306 176.300 0.224 0.000 0.989 110 R CA -0.755 55.501 56.100 0.260 0.000 0.842 110 R CB 0.360 30.754 30.300 0.157 0.000 1.119 110 R HN 0.384 nan 8.270 nan 0.000 0.456 111 L N 4.015 125.463 121.223 0.375 0.000 2.272 111 L HA 0.463 4.801 4.340 -0.003 0.000 0.289 111 L C -1.106 176.005 176.870 0.401 0.000 1.032 111 L CA 0.253 55.309 54.840 0.360 0.000 0.810 111 L CB 2.037 44.288 42.059 0.321 0.000 1.205 111 L HN 0.591 nan 8.230 nan 0.000 0.422 112 T N 4.702 119.518 114.554 0.437 0.000 2.792 112 T HA 0.671 5.019 4.350 -0.003 0.000 0.280 112 T C -0.786 174.043 174.700 0.214 0.000 0.990 112 T CA -0.435 61.884 62.100 0.365 0.000 0.960 112 T CB 1.499 70.561 68.868 0.324 0.000 0.939 112 T HN 0.355 nan 8.240 nan 0.000 0.439 113 V N 2.746 122.757 119.914 0.161 0.000 2.487 113 V HA 0.692 4.810 4.120 -0.003 0.000 0.298 113 V C 0.193 176.367 176.094 0.133 0.000 1.028 113 V CA -0.693 61.611 62.300 0.007 0.000 0.860 113 V CB 1.889 33.713 31.823 0.003 0.000 0.991 113 V HN 0.936 nan 8.190 nan 0.000 0.427 114 T N 1.852 116.468 114.554 0.103 0.000 2.908 114 T HA 0.330 4.678 4.350 -0.003 0.000 0.290 114 T C 1.033 175.801 174.700 0.112 0.000 1.034 114 T CA -0.425 61.806 62.100 0.218 0.000 1.010 114 T CB 1.769 70.899 68.868 0.437 0.000 1.068 114 T HN 0.881 nan 8.240 nan 0.000 0.481 115 E N 1.916 122.178 120.200 0.103 0.000 2.150 115 E HA -0.060 4.288 4.350 -0.003 0.000 0.193 115 E C -0.098 176.543 176.600 0.069 0.000 0.985 115 E CA 0.834 57.272 56.400 0.064 0.000 0.814 115 E CB 0.161 29.892 29.700 0.052 0.000 0.752 115 E HN 0.461 nan 8.360 nan 0.000 0.466 116 D N 0.036 120.496 120.400 0.100 0.000 2.620 116 D HA 0.219 4.857 4.640 -0.003 0.000 0.252 116 D C 0.753 177.157 176.300 0.174 0.000 1.207 116 D CA -0.468 53.592 54.000 0.099 0.000 0.884 116 D CB 1.480 42.316 40.800 0.061 0.000 1.262 116 D HN -0.079 nan 8.370 nan 0.000 0.552 117 L N 2.549 123.897 121.223 0.208 0.000 2.450 117 L HA -0.146 4.193 4.340 -0.003 0.000 0.224 117 L C 2.509 179.606 176.870 0.379 0.000 1.149 117 L CA 1.167 56.217 54.840 0.349 0.000 0.816 117 L CB -0.459 41.831 42.059 0.384 0.000 0.932 117 L HN 0.449 nan 8.230 nan 0.000 0.449 118 K N -0.343 120.171 120.400 0.191 0.000 2.362 118 K HA -0.110 4.208 4.320 -0.003 0.000 0.200 118 K C 1.485 178.106 176.600 0.035 0.000 1.046 118 K CA 1.163 57.515 56.287 0.107 0.000 0.952 118 K CB -0.702 31.787 32.500 -0.019 0.000 0.753 118 K HN 0.374 nan 8.250 nan 0.000 0.466 119 N N 0.520 119.267 118.700 0.079 0.000 2.571 119 N HA 0.000 4.738 4.740 -0.003 0.000 0.189 119 N C -0.244 175.308 175.510 0.070 0.000 1.154 119 N CA 0.340 53.417 53.050 0.044 0.000 0.907 119 N CB 0.130 38.548 38.487 -0.116 0.000 0.977 119 N HN 0.280 nan 8.380 nan 0.000 0.449 120 V N 1.799 121.726 119.914 0.021 0.000 2.406 120 V HA 0.321 4.439 4.120 -0.003 0.000 0.272 120 V C -0.371 175.561 176.094 -0.270 0.000 1.043 120 V CA -0.288 62.063 62.300 0.084 0.000 0.915 120 V CB 0.062 31.900 31.823 0.024 0.000 0.988 120 V HN -0.063 nan 8.190 nan 0.000 0.466 121 F N 6.121 126.145 119.950 0.124 0.000 2.565 121 F HA 0.599 5.124 4.527 -0.003 0.000 0.313 121 F C -2.208 173.389 175.800 -0.338 0.000 1.091 121 F CA -2.360 55.616 58.000 -0.040 0.000 0.915 121 F CB 2.561 41.564 39.000 0.004 0.000 1.208 121 F HN 0.316 nan 8.300 nan 0.000 0.453 122 P HA 0.219 nan 4.420 nan 0.000 0.275 122 P C -2.803 174.204 177.300 -0.490 0.000 1.266 122 P CA -1.764 60.731 63.100 -1.009 0.000 0.793 122 P CB 0.184 31.553 31.700 -0.552 0.000 1.074 123 P HA 0.244 nan 4.420 nan 0.000 0.285 123 P C -0.444 176.813 177.300 -0.072 0.000 1.259 123 P CA -0.030 62.998 63.100 -0.121 0.000 0.794 123 P CB 0.815 32.322 31.700 -0.322 0.000 0.940 124 E N 1.479 121.694 120.200 0.026 0.000 2.229 124 E HA 0.316 4.664 4.350 -0.003 0.000 0.283 124 E C -0.542 176.074 176.600 0.025 0.000 1.030 124 E CA -0.731 55.675 56.400 0.010 0.000 0.836 124 E CB 1.219 30.931 29.700 0.020 0.000 1.068 124 E HN 0.233 nan 8.360 nan 0.000 0.401 125 V N 2.064 121.970 119.914 -0.013 0.000 2.495 125 V HA 0.688 4.806 4.120 -0.003 0.000 0.298 125 V C -0.194 175.887 176.094 -0.022 0.000 1.031 125 V CA -0.707 61.581 62.300 -0.019 0.000 0.871 125 V CB 1.500 33.279 31.823 -0.073 0.000 0.988 125 V HN 0.742 nan 8.190 nan 0.000 0.432 126 A N 3.897 126.720 122.820 0.006 0.000 2.449 126 A HA 0.879 5.198 4.320 -0.003 0.000 0.302 126 A C -1.153 176.398 177.584 -0.055 0.000 1.048 126 A CA -0.590 51.397 52.037 -0.083 0.000 0.708 126 A CB 2.058 20.956 19.000 -0.170 0.000 1.274 126 A HN 0.632 nan 8.150 nan 0.000 0.410 127 V N 2.232 122.061 119.914 -0.141 0.000 2.370 127 V HA 0.443 4.561 4.120 -0.003 0.000 0.283 127 V C -0.958 175.046 176.094 -0.150 0.000 1.023 127 V CA -0.133 62.168 62.300 0.002 0.000 0.857 127 V CB 0.721 32.590 31.823 0.077 0.000 0.985 127 V HN 0.691 nan 8.190 nan 0.000 0.443 128 F N 2.609 122.592 119.950 0.055 0.000 2.408 128 F HA 0.446 4.971 4.527 -0.003 0.000 0.344 128 F C 0.926 176.693 175.800 -0.055 0.000 1.112 128 F CA -0.544 57.463 58.000 0.011 0.000 1.096 128 F CB 1.077 40.077 39.000 0.001 0.000 1.129 128 F HN 0.467 nan 8.300 nan 0.000 0.486 129 E N 3.603 123.835 120.200 0.053 0.000 2.349 129 E HA 0.239 4.587 4.350 -0.003 0.000 0.265 129 E C -2.273 174.161 176.600 -0.277 0.000 1.064 129 E CA -1.910 54.402 56.400 -0.147 0.000 0.886 129 E CB 0.237 29.946 29.700 0.015 0.000 1.036 129 E HN 0.257 nan 8.360 nan 0.000 0.413 130 P HA -0.077 nan 4.420 nan 0.000 0.265 130 P C -0.534 176.585 177.300 -0.301 0.000 1.187 130 P CA 0.164 62.925 63.100 -0.565 0.000 0.766 130 P CB 0.532 31.620 31.700 -1.021 0.000 0.820 131 S N 1.242 116.833 115.700 -0.182 0.000 2.545 131 S HA 0.363 4.831 4.470 -0.003 0.000 0.275 131 S C 1.539 176.110 174.600 -0.048 0.000 1.299 131 S CA 0.168 58.319 58.200 -0.082 0.000 1.048 131 S CB 0.600 63.761 63.200 -0.064 0.000 0.938 131 S HN 0.448 nan 8.310 nan 0.000 0.496 132 E N 3.753 123.955 120.200 0.004 0.000 2.110 132 E HA -0.024 4.324 4.350 -0.003 0.000 0.193 132 E C 2.283 178.902 176.600 0.031 0.000 0.988 132 E CA 1.743 58.166 56.400 0.039 0.000 0.804 132 E CB -1.266 28.469 29.700 0.058 0.000 0.745 132 E HN 1.100 nan 8.360 nan 0.000 0.458 133 A N 0.702 123.530 122.820 0.014 0.000 1.902 133 A HA -0.201 4.118 4.320 -0.003 0.000 0.217 133 A C 2.251 179.854 177.584 0.032 0.000 1.181 133 A CA 1.944 53.991 52.037 0.016 0.000 0.623 133 A CB -0.358 18.633 19.000 -0.015 0.000 0.818 133 A HN 0.616 nan 8.150 nan 0.000 0.443 134 E N -0.067 120.134 120.200 0.001 0.000 2.031 134 E HA -0.194 4.154 4.350 -0.003 0.000 0.193 134 E C 1.929 178.551 176.600 0.038 0.000 0.994 134 E CA 1.417 57.823 56.400 0.010 0.000 0.800 134 E CB -0.274 29.398 29.700 -0.047 0.000 0.752 134 E HN 0.638 nan 8.360 nan 0.000 0.447 135 I N 0.870 121.450 120.570 0.017 0.000 2.113 135 I HA -0.338 3.830 4.170 -0.003 0.000 0.242 135 I C 2.833 178.987 176.117 0.062 0.000 1.064 135 I CA 1.663 62.990 61.300 0.044 0.000 1.320 135 I CB -0.468 37.575 38.000 0.071 0.000 1.028 135 I HN 0.180 nan 8.210 nan 0.000 0.406 136 S N -0.617 115.125 115.700 0.071 0.000 2.402 136 S HA -0.259 4.209 4.470 -0.003 0.000 0.229 136 S C 2.185 176.834 174.600 0.081 0.000 1.021 136 S CA 1.201 59.443 58.200 0.070 0.000 0.974 136 S CB -0.500 62.741 63.200 0.070 0.000 0.800 136 S HN 0.511 nan 8.310 nan 0.000 0.484 137 H N 0.137 119.209 119.070 0.003 0.000 2.502 137 H HA 0.031 4.585 4.556 -0.003 0.000 0.283 137 H C 1.642 176.968 175.328 -0.003 0.000 1.015 137 H CA 1.767 57.814 56.048 -0.002 0.000 1.298 137 H CB 0.288 30.045 29.762 -0.008 0.000 1.411 137 H HN 0.716 nan 8.280 nan 0.000 0.556 138 T N -3.525 111.040 114.554 0.019 0.000 3.046 138 T HA 0.044 4.392 4.350 -0.003 0.000 0.270 138 T C 0.380 175.077 174.700 -0.005 0.000 0.920 138 T CA -0.139 61.953 62.100 -0.013 0.000 0.874 138 T CB 0.507 69.401 68.868 0.043 0.000 1.214 138 T HN 0.069 nan 8.240 nan 0.000 0.536 139 Q N 0.923 120.732 119.800 0.016 0.000 2.480 139 Q HA -0.135 4.203 4.340 -0.003 0.000 0.265 139 Q C -0.522 175.499 176.000 0.036 0.000 1.072 139 Q CA 1.205 57.027 55.803 0.032 0.000 1.018 139 Q CB -1.927 26.825 28.738 0.024 0.000 1.433 139 Q HN 0.746 nan 8.270 nan 0.000 0.513 140 K N -0.812 119.601 120.400 0.021 0.000 2.400 140 K HA 0.883 5.202 4.320 -0.003 0.000 0.246 140 K C -0.683 175.898 176.600 -0.032 0.000 0.995 140 K CA -0.410 55.879 56.287 0.004 0.000 0.840 140 K CB 2.276 34.766 32.500 -0.016 0.000 1.293 140 K HN 0.049 nan 8.250 nan 0.000 0.445 141 A N 1.066 123.840 122.820 -0.076 0.000 2.414 141 A HA 0.461 4.779 4.320 -0.003 0.000 0.286 141 A C -1.049 176.375 177.584 -0.266 0.000 1.073 141 A CA -0.624 51.291 52.037 -0.202 0.000 0.727 141 A CB 1.266 20.121 19.000 -0.241 0.000 1.215 141 A HN 0.502 nan 8.150 nan 0.000 0.430 142 T N 3.332 117.714 114.554 -0.287 0.000 2.749 142 T HA 0.542 4.890 4.350 -0.003 0.000 0.287 142 T C -0.243 174.249 174.700 -0.346 0.000 0.970 142 T CA -0.116 61.816 62.100 -0.280 0.000 0.980 142 T CB 0.448 69.206 68.868 -0.183 0.000 0.924 142 T HN 0.397 nan 8.240 nan 0.000 0.456 143 L N 3.434 124.421 121.223 -0.392 0.000 2.343 143 L HA 0.629 4.967 4.340 -0.003 0.000 0.275 143 L C -0.099 176.739 176.870 -0.053 0.000 1.056 143 L CA -0.511 54.162 54.840 -0.278 0.000 0.804 143 L CB 1.322 43.174 42.059 -0.345 0.000 1.203 143 L HN 0.354 nan 8.230 nan 0.000 0.440 144 V N 1.061 121.071 119.914 0.161 0.000 2.604 144 V HA 0.435 4.553 4.120 -0.003 0.000 0.305 144 V C -0.681 175.686 176.094 0.456 0.000 1.043 144 V CA -0.703 61.763 62.300 0.277 0.000 0.888 144 V CB 1.944 33.828 31.823 0.103 0.000 0.995 144 V HN 0.905 nan 8.190 nan 0.000 0.429 145 c N 6.536 125.395 118.600 0.431 0.000 2.382 145 c HA 0.837 5.405 4.570 -0.003 0.000 0.327 145 c C -0.847 173.343 174.090 0.168 0.000 1.250 145 c CA -0.505 55.944 56.329 0.201 0.000 1.707 145 c CB 0.574 42.949 42.510 -0.225 0.000 2.272 145 c HN 0.785 nan 8.230 nan 0.000 0.506 146 L N 5.378 126.718 121.223 0.195 0.000 2.349 146 L HA 0.719 5.057 4.340 -0.003 0.000 0.278 146 L C 0.123 177.075 176.870 0.136 0.000 0.996 146 L CA -0.018 54.928 54.840 0.176 0.000 0.825 146 L CB 1.489 43.698 42.059 0.251 0.000 1.243 146 L HN 0.895 nan 8.230 nan 0.000 0.412 147 A N 2.728 125.639 122.820 0.152 0.000 2.258 147 A HA 0.773 5.091 4.320 -0.003 0.000 0.316 147 A C -0.171 177.634 177.584 0.368 0.000 1.279 147 A CA -0.253 51.904 52.037 0.199 0.000 0.876 147 A CB 0.356 19.417 19.000 0.102 0.000 1.170 147 A HN 0.678 nan 8.150 nan 0.000 0.520 148 T N -0.962 113.751 114.554 0.265 0.000 2.908 148 T HA 0.648 4.996 4.350 -0.003 0.000 0.290 148 T C 0.787 175.552 174.700 0.110 0.000 1.034 148 T CA -0.038 62.151 62.100 0.148 0.000 1.010 148 T CB 1.491 70.398 68.868 0.066 0.000 1.068 148 T HN 2.252 nan 8.240 nan 0.000 0.481 149 G N 1.439 110.200 108.800 -0.065 0.000 2.225 149 G HA2 -0.198 3.760 3.960 -0.003 0.000 0.267 149 G HA3 -0.198 3.760 3.960 -0.003 0.000 0.267 149 G C -0.151 174.727 174.900 -0.035 0.000 1.024 149 G CA 0.461 45.477 45.100 -0.140 0.000 0.784 149 G HN 1.213 nan 8.290 nan 0.000 0.507 150 F N -1.621 118.353 119.950 0.040 0.000 2.403 150 F HA 0.856 5.381 4.527 -0.003 0.000 0.326 150 F C -0.157 175.851 175.800 0.347 0.000 1.081 150 F CA -2.497 55.549 58.000 0.077 0.000 1.041 150 F CB 1.198 40.158 39.000 -0.066 0.000 1.234 150 F HN 0.171 nan 8.300 nan 0.000 0.503 151 Y N 2.646 123.209 120.300 0.438 0.000 2.424 151 Y HA 0.384 4.932 4.550 -0.002 0.000 0.323 151 Y C -2.938 173.155 175.900 0.321 0.000 1.174 151 Y CA -2.165 56.176 58.100 0.402 0.000 1.060 151 Y CB 2.134 40.793 38.460 0.331 0.000 1.314 151 Y HN 0.550 nan 8.280 nan 0.000 0.439 152 P HA 0.098 nan 4.420 nan 0.000 0.275 152 P C -0.644 176.485 177.300 -0.285 0.000 1.266 152 P CA -0.048 62.495 63.100 -0.929 0.000 0.793 152 P CB 0.854 31.847 31.700 -1.179 0.000 1.074 153 D N -1.180 118.959 120.400 -0.434 0.000 2.934 153 D HA -0.013 4.625 4.640 -0.003 0.000 0.237 153 D C -0.450 175.913 176.300 0.103 0.000 1.158 153 D CA -0.005 53.846 54.000 -0.249 0.000 0.971 153 D CB -1.617 38.560 40.800 -1.038 0.000 1.123 153 D HN 0.453 nan 8.370 nan 0.000 0.467 154 H N -0.142 118.879 119.070 -0.082 0.000 2.530 154 H HA 0.410 4.964 4.556 -0.002 0.000 0.246 154 H C -0.290 174.789 175.328 -0.415 0.000 1.346 154 H CA -1.111 54.692 56.048 -0.409 0.000 1.424 154 H CB 0.959 30.381 29.762 -0.567 0.000 1.445 154 H HN 0.173 nan 8.280 nan 0.000 0.511 155 V N -0.418 119.397 119.914 -0.165 0.000 3.040 155 V HA 0.591 4.709 4.120 -0.003 0.000 0.312 155 V C -0.555 175.501 176.094 -0.064 0.000 1.115 155 V CA -1.040 61.142 62.300 -0.197 0.000 0.998 155 V CB 2.931 34.488 31.823 -0.444 0.000 1.042 155 V HN 0.507 nan 8.190 nan 0.000 0.433 156 E N 2.119 122.289 120.200 -0.050 0.000 2.260 156 E HA 0.610 4.958 4.350 -0.003 0.000 0.266 156 E C -1.456 175.132 176.600 -0.020 0.000 0.887 156 E CA -0.494 55.930 56.400 0.040 0.000 0.777 156 E CB 2.831 32.619 29.700 0.147 0.000 1.205 156 E HN 0.785 nan 8.360 nan 0.000 0.414 157 L N 2.444 123.656 121.223 -0.019 0.000 2.325 157 L HA 0.637 4.975 4.340 -0.003 0.000 0.278 157 L C -0.972 175.862 176.870 -0.059 0.000 1.023 157 L CA -0.213 54.583 54.840 -0.074 0.000 0.811 157 L CB 1.239 43.237 42.059 -0.101 0.000 1.249 157 L HN 0.684 nan 8.230 nan 0.000 0.431 158 S N 1.633 117.271 115.700 -0.103 0.000 2.541 158 S HA 0.568 5.036 4.470 -0.003 0.000 0.271 158 S C -1.669 172.819 174.600 -0.187 0.000 1.133 158 S CA -0.804 57.325 58.200 -0.119 0.000 0.876 158 S CB 0.923 64.106 63.200 -0.028 0.000 1.105 158 S HN 0.570 nan 8.310 nan 0.000 0.470 159 W N 0.969 122.144 121.300 -0.208 0.000 2.478 159 W HA 0.677 5.335 4.660 -0.003 0.000 0.318 159 W C -1.390 174.954 176.519 -0.291 0.000 1.062 159 W CA -0.230 57.051 57.345 -0.106 0.000 1.210 159 W CB 1.297 30.703 29.460 -0.091 0.000 1.325 159 W HN 0.679 nan 8.180 nan 0.000 0.496 160 W N 3.435 124.858 121.300 0.205 0.000 2.538 160 W HA 0.606 5.263 4.660 -0.004 0.000 0.322 160 W C -1.185 175.391 176.519 0.096 0.000 1.028 160 W CA -0.979 56.430 57.345 0.107 0.000 1.228 160 W CB 1.092 30.582 29.460 0.050 0.000 1.356 160 W HN -0.176 nan 8.180 nan 0.000 0.452 161 V N 3.821 123.872 119.914 0.228 0.000 2.378 161 V HA 0.232 4.350 4.120 -0.003 0.000 0.288 161 V C 0.216 176.358 176.094 0.080 0.000 1.016 161 V CA -1.126 61.220 62.300 0.076 0.000 0.840 161 V CB 0.913 32.787 31.823 0.085 0.000 0.994 161 V HN 0.802 nan 8.190 nan 0.000 0.431 162 N N 4.152 122.860 118.700 0.013 0.000 2.735 162 N HA -0.233 4.505 4.740 -0.003 0.000 0.248 162 N C 1.060 176.638 175.510 0.113 0.000 1.083 162 N CA 0.566 53.645 53.050 0.048 0.000 0.703 162 N CB -0.823 37.689 38.487 0.042 0.000 1.005 162 N HN 1.342 nan 8.380 nan 0.000 0.550 163 G N -0.685 108.222 108.800 0.179 0.000 2.195 163 G HA2 -0.350 3.608 3.960 -0.003 0.000 0.246 163 G HA3 -0.350 3.608 3.960 -0.003 0.000 0.246 163 G C -0.159 174.964 174.900 0.372 0.000 0.984 163 G CA 0.787 46.004 45.100 0.195 0.000 0.633 163 G HN 0.568 nan 8.290 nan 0.000 0.525 164 K N 0.714 121.343 120.400 0.381 0.000 2.316 164 K HA 0.649 4.967 4.320 -0.003 0.000 0.251 164 K C -0.604 176.067 176.600 0.118 0.000 0.934 164 K CA -0.967 55.545 56.287 0.374 0.000 0.802 164 K CB 2.538 35.145 32.500 0.179 0.000 1.171 164 K HN 0.240 nan 8.250 nan 0.000 0.426 165 E N 2.305 122.250 120.200 -0.426 0.000 2.366 165 E HA 0.095 4.443 4.350 -0.003 0.000 0.266 165 E C -0.154 176.181 176.600 -0.441 0.000 1.015 165 E CA -0.584 55.246 56.400 -0.951 0.000 0.906 165 E CB 0.780 29.589 29.700 -1.485 0.000 0.979 165 E HN 0.462 nan 8.360 nan 0.000 0.443 166 V N 2.317 122.010 119.914 -0.369 0.000 2.834 166 V HA 0.377 4.495 4.120 -0.003 0.000 0.313 166 V C -0.199 175.628 176.094 -0.444 0.000 1.060 166 V CA -0.270 61.888 62.300 -0.236 0.000 0.989 166 V CB 1.595 33.352 31.823 -0.110 0.000 1.041 166 V HN 0.854 nan 8.190 nan 0.000 0.459 167 H N -0.115 118.911 119.070 -0.074 0.000 3.067 167 H HA 0.330 4.884 4.556 -0.003 0.000 0.241 167 H C 1.361 176.653 175.328 -0.059 0.000 0.961 167 H CA 0.717 56.734 56.048 -0.052 0.000 1.123 167 H CB 0.448 30.181 29.762 -0.049 0.000 1.448 167 H HN 0.718 nan 8.280 nan 0.000 0.457 168 S N 0.333 116.052 115.700 0.032 0.000 2.546 168 S HA 0.297 4.765 4.470 -0.003 0.000 0.290 168 S C 1.387 175.938 174.600 -0.082 0.000 1.290 168 S CA 0.936 59.119 58.200 -0.027 0.000 1.069 168 S CB -0.164 63.008 63.200 -0.047 0.000 0.846 168 S HN 0.861 nan 8.310 nan 0.000 0.495 169 G N 2.813 111.564 108.800 -0.081 0.000 2.155 169 G HA2 -0.210 3.748 3.960 -0.003 0.000 0.257 169 G HA3 -0.210 3.748 3.960 -0.003 0.000 0.257 169 G C -0.019 174.784 174.900 -0.161 0.000 0.983 169 G CA 0.254 45.282 45.100 -0.120 0.000 0.676 169 G HN 0.949 nan 8.290 nan 0.000 0.528 170 V N -0.066 119.779 119.914 -0.115 0.000 2.435 170 V HA 0.670 4.788 4.120 -0.003 0.000 0.290 170 V C 0.369 176.466 176.094 0.005 0.000 1.030 170 V CA -0.540 61.703 62.300 -0.094 0.000 0.881 170 V CB 1.750 33.555 31.823 -0.029 0.000 0.983 170 V HN 0.531 nan 8.190 nan 0.000 0.445 171 C N 4.100 123.420 119.300 0.033 0.000 2.431 171 C HA 0.761 5.220 4.460 -0.003 0.000 0.321 171 C C 0.251 175.312 174.990 0.117 0.000 1.202 171 C CA -0.023 59.033 59.018 0.064 0.000 1.398 171 C CB 1.144 28.902 27.740 0.031 0.000 2.047 171 C HN 0.976 nan 8.230 nan 0.000 0.465 172 T N 4.489 119.114 114.554 0.118 0.000 2.823 172 T HA 0.336 4.684 4.350 -0.003 0.000 0.279 172 T C -0.800 173.952 174.700 0.086 0.000 0.998 172 T CA -0.309 61.865 62.100 0.123 0.000 0.994 172 T CB 1.017 69.958 68.868 0.123 0.000 0.960 172 T HN 0.678 nan 8.240 nan 0.000 0.448 173 D N 4.192 124.642 120.400 0.084 0.000 2.583 173 D HA 0.032 4.670 4.640 -0.003 0.000 0.232 173 D C -1.318 175.018 176.300 0.061 0.000 1.128 173 D CA -1.213 52.827 54.000 0.067 0.000 0.859 173 D CB 0.778 41.623 40.800 0.074 0.000 1.169 173 D HN 0.248 nan 8.370 nan 0.000 0.481 174 P HA -0.093 nan 4.420 nan 0.000 0.220 174 P C 0.178 177.498 177.300 0.033 0.000 1.148 174 P CA 1.089 64.207 63.100 0.030 0.000 0.803 174 P CB 0.456 32.163 31.700 0.012 0.000 0.782 175 Q N -0.524 119.303 119.800 0.045 0.000 2.321 175 Q HA 0.410 4.748 4.340 -0.003 0.000 0.270 175 Q C -2.625 173.428 176.000 0.088 0.000 1.032 175 Q CA -2.462 53.373 55.803 0.053 0.000 0.784 175 Q CB 1.515 30.279 28.738 0.042 0.000 1.264 175 Q HN 0.020 nan 8.270 nan 0.000 0.448 176 P HA 0.147 nan 4.420 nan 0.000 0.271 176 P C -0.588 176.818 177.300 0.177 0.000 1.218 176 P CA -0.336 62.864 63.100 0.166 0.000 0.780 176 P CB 0.608 32.395 31.700 0.145 0.000 0.901 177 L N 2.533 123.845 121.223 0.147 0.000 2.289 177 L HA 0.327 4.665 4.340 -0.003 0.000 0.285 177 L C 0.151 177.056 176.870 0.058 0.000 1.049 177 L CA -0.671 54.224 54.840 0.092 0.000 0.804 177 L CB 0.622 42.703 42.059 0.038 0.000 1.195 177 L HN 0.212 nan 8.230 nan 0.000 0.428 178 K N 3.987 124.392 120.400 0.008 0.000 2.349 178 K HA 0.082 4.400 4.320 -0.003 0.000 0.288 178 K C 0.587 177.082 176.600 -0.175 0.000 1.058 178 K CA -0.078 56.095 56.287 -0.191 0.000 0.953 178 K CB 0.854 33.261 32.500 -0.154 0.000 0.997 178 K HN 0.678 nan 8.250 nan 0.000 0.477 179 E N 2.296 122.351 120.200 -0.242 0.000 2.274 179 E HA -0.163 4.185 4.350 -0.003 0.000 0.194 179 E C -0.313 176.198 176.600 -0.148 0.000 0.996 179 E CA 0.913 57.207 56.400 -0.177 0.000 0.840 179 E CB 0.237 29.818 29.700 -0.198 0.000 0.772 179 E HN 0.421 nan 8.360 nan 0.000 0.491 180 Q N -0.625 119.077 119.800 -0.165 0.000 2.589 180 Q HA 0.156 4.494 4.340 -0.003 0.000 0.245 180 Q C -2.278 173.661 176.000 -0.103 0.000 0.931 180 Q CA -1.399 54.334 55.803 -0.118 0.000 0.730 180 Q CB 1.811 30.481 28.738 -0.114 0.000 1.315 180 Q HN -0.113 nan 8.270 nan 0.000 0.469 181 P HA -0.197 nan 4.420 nan 0.000 0.223 181 P C 0.563 177.846 177.300 -0.029 0.000 1.144 181 P CA 1.162 64.236 63.100 -0.044 0.000 0.783 181 P CB 0.433 32.117 31.700 -0.028 0.000 0.771 182 A N -1.236 121.563 122.820 -0.034 0.000 1.935 182 A HA 0.028 4.346 4.320 -0.003 0.000 0.214 182 A C 1.019 178.590 177.584 -0.022 0.000 1.178 182 A CA 0.289 52.312 52.037 -0.022 0.000 0.640 182 A CB -1.014 17.972 19.000 -0.023 0.000 0.825 182 A HN 0.128 nan 8.150 nan 0.000 0.447 183 L N 1.447 122.646 121.223 -0.040 0.000 2.461 183 L HA 0.120 4.458 4.340 -0.003 0.000 0.272 183 L C 1.156 178.014 176.870 -0.020 0.000 1.197 183 L CA 0.139 54.956 54.840 -0.040 0.000 0.836 183 L CB 0.198 42.214 42.059 -0.072 0.000 1.105 183 L HN 0.491 nan 8.230 nan 0.000 0.477 184 N N 1.499 120.200 118.700 0.003 0.000 2.290 184 N HA -0.075 4.663 4.740 -0.003 0.000 0.179 184 N C 0.133 175.685 175.510 0.071 0.000 1.016 184 N CA 0.912 53.989 53.050 0.046 0.000 0.871 184 N CB -0.149 38.371 38.487 0.055 0.000 0.987 184 N HN 0.621 nan 8.380 nan 0.000 0.431 185 D N 0.685 121.083 120.400 -0.004 0.000 2.525 185 D HA 0.031 4.669 4.640 -0.003 0.000 0.229 185 D C -0.335 175.837 176.300 -0.213 0.000 1.202 185 D CA -0.084 53.851 54.000 -0.108 0.000 0.828 185 D CB 0.310 40.985 40.800 -0.208 0.000 1.008 185 D HN 0.096 nan 8.370 nan 0.000 0.493 186 S N 0.949 116.571 115.700 -0.130 0.000 2.643 186 S HA -0.079 4.390 4.470 -0.003 0.000 0.310 186 S C 0.749 175.155 174.600 -0.323 0.000 1.253 186 S CA 0.085 58.148 58.200 -0.228 0.000 1.047 186 S CB 0.635 63.685 63.200 -0.250 0.000 0.767 186 S HN 0.170 nan 8.310 nan 0.000 0.498 187 R N 1.951 122.261 120.500 -0.317 0.000 2.649 187 R HA 0.418 4.756 4.340 -0.003 0.000 0.270 187 R C -0.901 175.046 176.300 -0.588 0.000 1.105 187 R CA -0.237 55.694 56.100 -0.281 0.000 1.193 187 R CB 0.389 30.537 30.300 -0.253 0.000 1.120 187 R HN 0.621 nan 8.270 nan 0.000 0.561 188 Y N -0.940 119.122 120.300 -0.397 0.000 2.562 188 Y HA 0.573 5.122 4.550 -0.002 0.000 0.343 188 Y C 0.461 175.824 175.900 -0.895 0.000 1.025 188 Y CA -0.405 57.289 58.100 -0.678 0.000 1.082 188 Y CB 2.262 40.183 38.460 -0.897 0.000 1.264 188 Y HN 0.721 nan 8.280 nan 0.000 0.478 189 S N 1.394 116.893 115.700 -0.335 0.000 2.569 189 S HA 0.827 5.295 4.470 -0.003 0.000 0.280 189 S C -1.932 172.759 174.600 0.152 0.000 1.111 189 S CA -0.693 57.453 58.200 -0.090 0.000 0.887 189 S CB 1.600 64.784 63.200 -0.027 0.000 1.095 189 S HN 0.563 nan 8.310 nan 0.000 0.476 190 L N 2.040 123.453 121.223 0.317 0.000 2.464 190 L HA 0.798 5.136 4.340 -0.003 0.000 0.266 190 L C -0.214 176.757 176.870 0.168 0.000 0.965 190 L CA -0.049 54.947 54.840 0.260 0.000 0.833 190 L CB 2.249 44.517 42.059 0.347 0.000 1.296 190 L HN 0.835 nan 8.230 nan 0.000 0.405 191 S N 2.562 118.334 115.700 0.119 0.000 2.621 191 S HA 0.938 5.406 4.470 -0.003 0.000 0.302 191 S C -0.581 174.092 174.600 0.123 0.000 1.093 191 S CA -0.479 57.783 58.200 0.103 0.000 1.017 191 S CB 1.848 65.087 63.200 0.066 0.000 1.077 191 S HN 0.852 nan 8.310 nan 0.000 0.517 192 S N 0.200 116.005 115.700 0.175 0.000 2.556 192 S HA 0.736 5.204 4.470 -0.003 0.000 0.271 192 S C -1.738 173.106 174.600 0.407 0.000 1.135 192 S CA -0.901 57.470 58.200 0.285 0.000 0.858 192 S CB 1.137 64.535 63.200 0.329 0.000 1.114 192 S HN 0.819 nan 8.310 nan 0.000 0.468 193 R N 1.418 122.095 120.500 0.296 0.000 2.670 193 R HA 0.742 5.080 4.340 -0.003 0.000 0.289 193 R C -1.403 174.742 176.300 -0.257 0.000 0.965 193 R CA -0.674 55.468 56.100 0.070 0.000 0.899 193 R CB 1.483 31.770 30.300 -0.022 0.000 1.173 193 R HN 0.439 nan 8.270 nan 0.000 0.456 194 L N 1.407 122.214 121.223 -0.694 0.000 2.372 194 L HA 0.532 4.870 4.340 -0.003 0.000 0.273 194 L C -0.917 175.643 176.870 -0.516 0.000 0.989 194 L CA -0.366 53.942 54.840 -0.887 0.000 0.841 194 L CB 1.348 42.403 42.059 -1.673 0.000 1.225 194 L HN 0.569 nan 8.230 nan 0.000 0.414 195 R N 4.242 124.546 120.500 -0.327 0.000 2.294 195 R HA 0.807 5.145 4.340 -0.003 0.000 0.319 195 R C -1.062 175.145 176.300 -0.155 0.000 0.984 195 R CA -0.494 55.474 56.100 -0.219 0.000 0.861 195 R CB 1.337 31.545 30.300 -0.153 0.000 1.104 195 R HN 0.639 nan 8.270 nan 0.000 0.451 196 V N 0.517 120.374 119.914 -0.095 0.000 3.141 196 V HA 0.614 4.732 4.120 -0.003 0.000 0.312 196 V C -0.059 176.071 176.094 0.060 0.000 1.157 196 V CA -1.054 61.248 62.300 0.005 0.000 1.041 196 V CB 1.770 33.703 31.823 0.183 0.000 1.071 196 V HN 0.891 nan 8.190 nan 0.000 0.441 197 S N 1.250 117.011 115.700 0.101 0.000 2.576 197 S HA 0.469 4.937 4.470 -0.003 0.000 0.272 197 S C 1.413 176.135 174.600 0.203 0.000 1.352 197 S CA 0.141 58.415 58.200 0.123 0.000 1.021 197 S CB 0.969 64.241 63.200 0.119 0.000 0.887 197 S HN 1.989 nan 8.310 nan 0.000 0.542 198 A N 1.948 124.865 122.820 0.161 0.000 1.908 198 A HA -0.098 4.220 4.320 -0.003 0.000 0.218 198 A C 2.503 180.241 177.584 0.258 0.000 1.181 198 A CA 2.247 54.407 52.037 0.206 0.000 0.627 198 A CB -2.028 17.057 19.000 0.142 0.000 0.818 198 A HN 1.208 nan 8.150 nan 0.000 0.445 199 T N -3.718 110.960 114.554 0.207 0.000 2.821 199 T HA -0.130 4.218 4.350 -0.003 0.000 0.267 199 T C 1.720 176.553 174.700 0.222 0.000 1.046 199 T CA 1.438 63.645 62.100 0.179 0.000 1.139 199 T CB -0.504 68.444 68.868 0.134 0.000 0.871 199 T HN 0.284 nan 8.240 nan 0.000 0.454 200 F N 0.793 120.837 119.950 0.157 0.000 2.134 200 F HA 0.069 4.594 4.527 -0.003 0.000 0.299 200 F C 2.300 178.288 175.800 0.313 0.000 1.097 200 F CA 1.136 59.253 58.000 0.195 0.000 1.264 200 F CB -0.368 38.748 39.000 0.193 0.000 1.001 200 F HN 0.319 nan 8.300 nan 0.000 0.479 201 W N 1.161 122.628 121.300 0.279 0.000 2.402 201 W HA -0.186 4.472 4.660 -0.003 0.000 0.286 201 W C 1.438 178.027 176.519 0.117 0.000 1.221 201 W CA 1.272 58.732 57.345 0.192 0.000 1.257 201 W CB -0.471 29.027 29.460 0.063 0.000 1.120 201 W HN 0.132 nan 8.180 nan 0.000 0.551 202 Q N 0.457 120.236 119.800 -0.034 0.000 2.482 202 Q HA -0.084 4.254 4.340 -0.003 0.000 0.209 202 Q C 0.223 176.115 176.000 -0.179 0.000 0.961 202 Q CA 0.209 55.920 55.803 -0.154 0.000 0.945 202 Q CB -0.258 28.498 28.738 0.030 0.000 1.012 202 Q HN -0.019 nan 8.270 nan 0.000 0.515 203 N N 0.647 119.229 118.700 -0.196 0.000 2.426 203 N HA 0.104 4.842 4.740 -0.003 0.000 0.257 203 N C -2.244 173.154 175.510 -0.186 0.000 1.002 203 N CA -2.213 50.728 53.050 -0.181 0.000 0.942 203 N CB 1.405 39.762 38.487 -0.215 0.000 1.112 203 N HN -0.164 nan 8.380 nan 0.000 0.499 204 P HA -0.055 nan 4.420 nan 0.000 0.226 204 P C 1.122 178.449 177.300 0.045 0.000 1.153 204 P CA 0.519 63.578 63.100 -0.068 0.000 0.777 204 P CB 0.272 31.913 31.700 -0.099 0.000 0.794 205 R N 0.692 121.191 120.500 -0.001 0.000 2.189 205 R HA -0.008 4.330 4.340 -0.003 0.000 0.223 205 R C -0.104 176.272 176.300 0.127 0.000 1.092 205 R CA 0.691 56.830 56.100 0.064 0.000 0.989 205 R CB -0.838 29.452 30.300 -0.018 0.000 0.876 205 R HN 0.286 nan 8.270 nan 0.000 0.457 206 N N 0.801 119.463 118.700 -0.064 0.000 2.458 206 N HA -0.008 4.730 4.740 -0.003 0.000 0.270 206 N C -1.027 174.256 175.510 -0.378 0.000 1.102 206 N CA -0.172 52.672 53.050 -0.344 0.000 0.967 206 N CB 0.757 38.792 38.487 -0.753 0.000 1.078 206 N HN 0.172 nan 8.380 nan 0.000 0.471 207 H N 2.439 121.052 119.070 -0.761 0.000 2.457 207 H HA 0.431 4.985 4.556 -0.003 0.000 0.335 207 H C -1.454 173.400 175.328 -0.791 0.000 1.115 207 H CA -0.593 54.812 56.048 -1.071 0.000 1.219 207 H CB 0.463 29.393 29.762 -1.387 0.000 1.471 207 H HN 0.342 nan 8.280 nan 0.000 0.491 208 F N 3.901 123.404 119.950 -0.744 0.000 2.518 208 F HA 0.470 4.995 4.527 -0.003 0.000 0.323 208 F C 0.047 175.619 175.800 -0.380 0.000 1.129 208 F CA -0.812 57.017 58.000 -0.285 0.000 0.920 208 F CB 1.700 40.739 39.000 0.065 0.000 1.160 208 F HN 0.382 nan 8.300 nan 0.000 0.440 209 R N 2.242 122.783 120.500 0.069 0.000 2.575 209 R HA 0.643 4.981 4.340 -0.003 0.000 0.293 209 R C -1.694 174.679 176.300 0.122 0.000 0.983 209 R CA -0.506 55.620 56.100 0.043 0.000 0.887 209 R CB 1.697 32.002 30.300 0.009 0.000 1.184 209 R HN 0.885 nan 8.270 nan 0.000 0.445 210 c N 4.034 122.550 118.600 -0.141 0.000 2.319 210 c HA 0.468 5.036 4.570 -0.003 0.000 0.335 210 c C -0.515 173.438 174.090 -0.229 0.000 1.274 210 c CA -0.190 55.850 56.329 -0.481 0.000 1.806 210 c CB 0.923 42.956 42.510 -0.796 0.000 2.329 210 c HN 0.907 nan 8.230 nan 0.000 0.524 211 Q N 4.482 124.186 119.800 -0.161 0.000 2.321 211 Q HA 0.679 5.017 4.340 -0.003 0.000 0.270 211 Q C -1.836 174.104 176.000 -0.100 0.000 1.032 211 Q CA -0.491 55.272 55.803 -0.067 0.000 0.784 211 Q CB 1.840 30.631 28.738 0.088 0.000 1.264 211 Q HN 0.665 nan 8.270 nan 0.000 0.448 212 V N 3.964 123.801 119.914 -0.129 0.000 2.349 212 V HA 0.210 4.328 4.120 -0.003 0.000 0.284 212 V C -0.452 175.550 176.094 -0.153 0.000 1.014 212 V CA -0.792 61.412 62.300 -0.159 0.000 0.826 212 V CB 1.198 32.885 31.823 -0.226 0.000 1.009 212 V HN 0.800 nan 8.190 nan 0.000 0.431 213 Q N 4.071 123.783 119.800 -0.147 0.000 2.281 213 Q HA 0.309 4.647 4.340 -0.003 0.000 0.267 213 Q C -1.158 174.647 176.000 -0.326 0.000 1.053 213 Q CA 0.255 55.916 55.803 -0.237 0.000 0.905 213 Q CB 0.637 29.232 28.738 -0.238 0.000 1.195 213 Q HN 0.591 nan 8.270 nan 0.000 0.398 214 F N 4.923 124.575 119.950 -0.497 0.000 2.443 214 F HA 0.456 4.982 4.527 -0.002 0.000 0.335 214 F C -1.551 173.911 175.800 -0.563 0.000 1.104 214 F CA -0.986 56.735 58.000 -0.466 0.000 1.013 214 F CB 0.873 39.681 39.000 -0.319 0.000 1.136 214 F HN 0.536 nan 8.300 nan 0.000 0.470 215 Y N 5.089 124.768 120.300 -1.034 0.000 2.478 215 Y HA 0.580 5.128 4.550 -0.003 0.000 0.329 215 Y C 0.552 175.726 175.900 -1.211 0.000 0.967 215 Y CA -0.338 57.264 58.100 -0.831 0.000 1.255 215 Y CB 1.181 39.367 38.460 -0.457 0.000 1.103 215 Y HN 0.764 nan 8.280 nan 0.000 0.497 216 G N 1.921 110.216 108.800 -0.842 0.000 3.302 216 G HA2 0.512 4.471 3.960 -0.003 0.000 0.170 216 G HA3 0.512 4.471 3.960 -0.003 0.000 0.170 216 G C -0.737 174.064 174.900 -0.166 0.000 1.119 216 G CA -1.033 43.709 45.100 -0.597 0.000 0.826 216 G HN 0.384 nan 8.290 nan 0.000 0.646 217 L N 1.432 122.613 121.223 -0.069 0.000 2.461 217 L HA 0.366 4.704 4.340 -0.003 0.000 0.272 217 L C 0.633 177.527 176.870 0.040 0.000 1.197 217 L CA -0.336 54.536 54.840 0.054 0.000 0.836 217 L CB 1.146 43.217 42.059 0.019 0.000 1.105 217 L HN 0.532 nan 8.230 nan 0.000 0.477 218 S N 0.098 115.846 115.700 0.081 0.000 2.681 218 S HA 0.320 4.789 4.470 -0.003 0.000 0.299 218 S C 0.658 175.292 174.600 0.056 0.000 1.113 218 S CA -1.006 57.230 58.200 0.060 0.000 1.013 218 S CB 1.697 64.939 63.200 0.069 0.000 1.076 218 S HN 0.557 nan 8.310 nan 0.000 0.534 219 E N 1.915 122.142 120.200 0.044 0.000 2.086 219 E HA -0.284 4.064 4.350 -0.003 0.000 0.200 219 E C 1.573 178.206 176.600 0.054 0.000 1.012 219 E CA 1.453 57.879 56.400 0.043 0.000 0.812 219 E CB -0.986 28.735 29.700 0.034 0.000 0.743 219 E HN 0.691 nan 8.360 nan 0.000 0.453 220 N N 1.860 120.591 118.700 0.051 0.000 2.112 220 N HA -0.159 4.579 4.740 -0.003 0.000 0.200 220 N C -0.119 175.433 175.510 0.070 0.000 1.011 220 N CA 1.287 54.368 53.050 0.052 0.000 0.891 220 N CB -0.317 38.197 38.487 0.046 0.000 1.060 220 N HN 0.205 nan 8.380 nan 0.000 0.478 221 D N 1.098 121.552 120.400 0.091 0.000 2.390 221 D HA 0.025 4.663 4.640 -0.003 0.000 0.249 221 D C 0.150 176.540 176.300 0.149 0.000 1.144 221 D CA 0.148 54.224 54.000 0.128 0.000 0.880 221 D CB 0.679 41.578 40.800 0.165 0.000 1.182 221 D HN 0.539 nan 8.370 nan 0.000 0.451 222 E N 1.668 121.969 120.200 0.169 0.000 2.191 222 E HA 0.422 4.771 4.350 -0.003 0.000 0.274 222 E C -0.934 175.848 176.600 0.304 0.000 0.948 222 E CA -1.061 55.452 56.400 0.189 0.000 0.802 222 E CB 2.183 31.952 29.700 0.115 0.000 1.137 222 E HN 0.436 nan 8.360 nan 0.000 0.397 223 W N 3.366 124.679 121.300 0.021 0.000 2.702 223 W HA 0.250 4.909 4.660 -0.003 0.000 0.331 223 W C -0.558 175.965 176.519 0.007 0.000 1.049 223 W CA -0.563 56.789 57.345 0.012 0.000 1.230 223 W CB 2.373 31.840 29.460 0.010 0.000 1.408 223 W HN 0.891 nan 8.180 nan 0.000 0.492 224 T N -0.753 113.597 114.554 -0.340 0.000 2.986 224 T HA 0.081 4.429 4.350 -0.003 0.000 0.264 224 T C 0.500 174.965 174.700 -0.392 0.000 0.964 224 T CA -0.164 61.783 62.100 -0.255 0.000 0.895 224 T CB 0.425 69.192 68.868 -0.168 0.000 1.163 224 T HN 0.341 nan 8.240 nan 0.000 0.517 225 Q N 2.085 121.383 119.800 -0.836 0.000 2.479 225 Q HA 0.076 4.414 4.340 -0.003 0.000 0.267 225 Q C 0.454 176.320 176.000 -0.224 0.000 1.071 225 Q CA 0.282 55.710 55.803 -0.624 0.000 0.935 225 Q CB 0.630 28.802 28.738 -0.944 0.000 1.295 225 Q HN 0.323 nan 8.270 nan 0.000 0.476 226 D N 1.017 121.374 120.400 -0.072 0.000 2.117 226 D HA -0.092 4.546 4.640 -0.003 0.000 0.198 226 D C 0.673 177.051 176.300 0.130 0.000 0.982 226 D CA 0.887 54.906 54.000 0.032 0.000 0.828 226 D CB 0.133 40.945 40.800 0.020 0.000 0.967 226 D HN 0.501 nan 8.370 nan 0.000 0.464 227 R N 1.209 121.821 120.500 0.188 0.000 2.734 227 R HA 0.341 4.680 4.340 -0.003 0.000 0.266 227 R C 0.167 176.664 176.300 0.328 0.000 1.044 227 R CA -0.373 55.866 56.100 0.232 0.000 1.128 227 R CB 0.424 30.861 30.300 0.229 0.000 1.010 227 R HN -0.150 nan 8.270 nan 0.000 0.461 228 A N 2.538 125.456 122.820 0.163 0.000 2.583 228 A HA -0.018 4.300 4.320 -0.003 0.000 0.231 228 A C 0.136 177.649 177.584 -0.118 0.000 1.065 228 A CA -0.002 52.077 52.037 0.069 0.000 0.760 228 A CB 0.169 19.175 19.000 0.010 0.000 1.001 228 A HN 0.673 nan 8.150 nan 0.000 0.509 229 K N 2.123 122.372 120.400 -0.251 0.000 2.412 229 K HA 0.156 4.474 4.320 -0.003 0.000 0.284 229 K C -2.279 174.008 176.600 -0.522 0.000 1.046 229 K CA -1.486 54.398 56.287 -0.672 0.000 0.999 229 K CB 0.559 32.865 32.500 -0.323 0.000 0.941 229 K HN 0.409 nan 8.250 nan 0.000 0.474 230 P HA 0.049 nan 4.420 nan 0.000 0.238 230 P C -0.020 177.201 177.300 -0.132 0.000 1.794 230 P CA -0.403 62.494 63.100 -0.338 0.000 1.088 230 P CB -0.070 31.400 31.700 -0.385 0.000 1.923 231 V N -0.185 119.675 119.914 -0.091 0.000 3.134 231 V HA 0.461 4.579 4.120 -0.003 0.000 0.313 231 V C 0.525 176.632 176.094 0.022 0.000 1.069 231 V CA -0.566 61.708 62.300 -0.042 0.000 1.048 231 V CB -0.026 31.765 31.823 -0.054 0.000 1.119 231 V HN 0.189 nan 8.190 nan 0.000 0.461 232 T N 3.596 118.116 114.554 -0.057 0.000 2.849 232 T HA 0.247 4.595 4.350 -0.003 0.000 0.289 232 T C -0.164 174.494 174.700 -0.070 0.000 1.010 232 T CA 0.847 62.875 62.100 -0.120 0.000 1.161 232 T CB -0.491 68.330 68.868 -0.079 0.000 0.989 232 T HN 0.938 nan 8.240 nan 0.000 0.523 233 Q N 2.638 122.392 119.800 -0.077 0.000 2.594 233 Q HA 0.388 4.726 4.340 -0.003 0.000 0.278 233 Q C -1.933 174.020 176.000 -0.078 0.000 0.961 233 Q CA -0.731 55.044 55.803 -0.047 0.000 0.844 233 Q CB 1.427 30.169 28.738 0.006 0.000 1.475 233 Q HN 0.623 nan 8.270 nan 0.000 0.389 234 I N 2.549 123.064 120.570 -0.090 0.000 2.336 234 I HA 0.401 4.569 4.170 -0.003 0.000 0.292 234 I C -0.531 175.529 176.117 -0.094 0.000 0.991 234 I CA -0.900 60.338 61.300 -0.103 0.000 1.227 234 I CB 1.754 39.689 38.000 -0.108 0.000 1.366 234 I HN 0.303 nan 8.210 nan 0.000 0.466 235 V N 5.356 125.206 119.914 -0.106 0.000 2.384 235 V HA 0.442 4.560 4.120 -0.003 0.000 0.287 235 V C -0.006 176.025 176.094 -0.105 0.000 1.020 235 V CA -0.338 61.900 62.300 -0.103 0.000 0.850 235 V CB 1.491 33.242 31.823 -0.120 0.000 0.987 235 V HN 0.760 nan 8.190 nan 0.000 0.436 236 S N 2.565 118.212 115.700 -0.089 0.000 2.607 236 S HA 0.956 5.424 4.470 -0.003 0.000 0.303 236 S C -0.184 174.374 174.600 -0.069 0.000 1.086 236 S CA -0.434 57.713 58.200 -0.087 0.000 0.995 236 S CB 2.085 65.236 63.200 -0.082 0.000 1.084 236 S HN 1.139 nan 8.310 nan 0.000 0.507 237 A N 1.297 124.073 122.820 -0.073 0.000 2.556 237 A HA 0.822 5.140 4.320 -0.003 0.000 0.294 237 A C -1.232 176.333 177.584 -0.032 0.000 1.091 237 A CA -0.746 51.261 52.037 -0.049 0.000 0.704 237 A CB 1.386 20.346 19.000 -0.066 0.000 1.300 237 A HN 0.738 nan 8.150 nan 0.000 0.406 238 E N -0.656 119.545 120.200 0.003 0.000 2.369 238 E HA 0.739 5.087 4.350 -0.003 0.000 0.270 238 E C -0.906 175.728 176.600 0.057 0.000 0.909 238 E CA -0.954 55.446 56.400 -0.000 0.000 0.775 238 E CB 2.594 32.333 29.700 0.066 0.000 1.270 238 E HN 1.141 nan 8.360 nan 0.000 0.445 239 A N 1.293 124.134 122.820 0.034 0.000 2.566 239 A HA 0.545 4.863 4.320 -0.003 0.000 0.297 239 A C -2.204 175.498 177.584 0.197 0.000 1.059 239 A CA -0.725 51.436 52.037 0.208 0.000 0.691 239 A CB 0.695 19.881 19.000 0.310 0.000 1.282 239 A HN 0.547 nan 8.150 nan 0.000 0.401 240 W N 1.232 122.688 121.300 0.261 0.000 2.570 240 W HA 0.567 5.225 4.660 -0.003 0.000 0.337 240 W C 1.000 177.463 176.519 -0.094 0.000 1.067 240 W CA 0.351 57.796 57.345 0.167 0.000 1.229 240 W CB 1.653 31.163 29.460 0.084 0.000 1.355 240 W HN 1.126 nan 8.180 nan 0.000 0.555 241 G N 1.747 110.558 108.800 0.018 0.000 2.647 241 G HA2 0.283 4.241 3.960 -0.003 0.000 0.234 241 G HA3 0.283 4.241 3.960 -0.003 0.000 0.234 241 G C -0.522 174.010 174.900 -0.613 0.000 1.252 241 G CA -0.443 44.251 45.100 -0.676 0.000 0.846 241 G HN 0.523 nan 8.290 nan 0.000 0.589 242 R N 0.709 120.678 120.500 -0.885 0.000 2.518 242 R HA 0.491 4.829 4.340 -0.003 0.000 0.296 242 R C 0.219 176.370 176.300 -0.248 0.000 1.080 242 R CA -0.542 55.337 56.100 -0.370 0.000 0.922 242 R CB 1.730 31.948 30.300 -0.136 0.000 1.184 242 R HN 0.716 nan 8.270 nan 0.000 0.445 243 A N 0.000 122.732 122.820 -0.147 0.000 2.254 243 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 243 A CA 0.000 51.992 52.037 -0.074 0.000 0.836 243 A CB 0.000 18.962 19.000 -0.063 0.000 0.831 243 A HN 0.000 nan 8.150 nan 0.000 0.486