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 3mho_1_A DATA FIRST_RESID 4 DATA SEQUENCE HWGYGKHNGP EHWHKDFPIA KGERQSPVDI DTHTAKYDPS LKPLSVSYDQ DATA SEQUENCE ATSLRILNNG HAFNVEFDDS QDKAVLKGGP LDGTYRLIQF HFHWGSLDGQ DATA SEQUENCE GSEHTVDKKK YAAELHLVHW NTXKYGDFGK AVQQPDGLAV LGIFLKVGSA DATA SEQUENCE KPGLQKVVDV LDSIKTKGKS ADFTNFDPRG LLPESLDYWT YPGSLTTPPL DATA SEQUENCE LECVTWIVLK EPISVSSEQV LKFRKLNFNG EGEPEELMVD NWRPAQPLKN DATA SEQUENCE RQIKASF 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 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.348 175.328 0.034 0.000 0.993 4 H CA 0.000 56.054 56.048 0.010 0.000 1.023 4 H CB 0.000 29.710 29.762 -0.087 0.000 1.292 5 W N 1.556 122.954 121.300 0.163 0.000 2.137 5 W HA 0.536 5.179 4.660 -0.029 0.000 0.344 5 W C -0.486 176.068 176.519 0.058 0.000 1.286 5 W CA 0.238 57.628 57.345 0.075 0.000 1.240 5 W CB 0.182 29.529 29.460 -0.189 0.000 1.141 5 W HN 0.754 nan 8.180 nan 0.000 0.579 6 G N 1.244 110.209 108.800 0.275 0.000 2.726 6 G HA2 0.347 4.265 3.960 -0.069 0.000 0.198 6 G HA3 0.347 4.265 3.960 -0.069 0.000 0.198 6 G C -1.630 173.280 174.900 0.016 0.000 1.195 6 G CA -0.618 44.447 45.100 -0.060 0.000 0.951 6 G HN 0.459 nan 8.290 nan 0.000 0.532 7 Y N 0.817 121.131 120.300 0.024 0.000 2.527 7 Y HA 0.436 4.936 4.550 -0.082 0.000 0.247 7 Y C 1.649 177.490 175.900 -0.098 0.000 1.138 7 Y CA -0.190 57.911 58.100 0.002 0.000 1.228 7 Y CB 0.986 39.429 38.460 -0.029 0.000 1.252 7 Y HN 0.635 nan 8.280 nan 0.000 0.531 8 G N 0.179 108.978 108.800 -0.002 0.000 2.621 8 G HA2 0.071 3.990 3.960 -0.069 0.000 0.271 8 G HA3 0.071 3.990 3.960 -0.069 0.000 0.271 8 G C 0.887 175.749 174.900 -0.063 0.000 1.236 8 G CA -0.398 44.687 45.100 -0.025 0.000 0.958 8 G HN 0.187 nan 8.290 nan 0.000 0.512 9 K N -1.185 119.124 120.400 -0.152 0.000 2.147 9 K HA -0.106 4.173 4.320 -0.069 0.000 0.205 9 K C 1.693 178.134 176.600 -0.265 0.000 1.049 9 K CA 1.125 57.258 56.287 -0.257 0.000 0.936 9 K CB -0.065 32.179 32.500 -0.427 0.000 0.722 9 K HN 0.601 nan 8.250 nan 0.000 0.446 10 H N -0.894 118.143 119.070 -0.055 0.000 2.595 10 H HA 0.053 4.566 4.556 -0.072 0.000 0.265 10 H C 0.645 175.639 175.328 -0.558 0.000 0.953 10 H CA 0.812 56.712 56.048 -0.247 0.000 1.197 10 H CB 0.475 30.152 29.762 -0.140 0.000 1.438 10 H HN 0.402 nan 8.280 nan 0.000 0.531 11 N N -0.018 118.584 118.700 -0.164 0.000 2.167 11 N HA 0.075 4.773 4.740 -0.069 0.000 0.234 11 N C 0.787 176.431 175.510 0.222 0.000 1.312 11 N CA 0.073 53.107 53.050 -0.027 0.000 0.861 11 N CB 0.012 38.531 38.487 0.053 0.000 1.217 11 N HN 0.050 nan 8.380 nan 0.000 0.504 12 G N 1.192 110.060 108.800 0.113 0.000 2.535 12 G HA2 0.338 4.256 3.960 -0.069 0.000 0.282 12 G HA3 0.338 4.256 3.960 -0.069 0.000 0.282 12 G C -1.520 172.975 174.900 -0.674 0.000 1.350 12 G CA -1.236 43.811 45.100 -0.087 0.000 1.039 12 G HN -0.095 nan 8.290 nan 0.000 0.509 13 P HA -0.131 nan 4.420 nan 0.000 0.217 13 P C 1.549 178.384 177.300 -0.775 0.000 1.148 13 P CA 1.106 63.183 63.100 -1.706 0.000 0.834 13 P CB 0.251 31.308 31.700 -1.071 0.000 0.783 14 E N -1.970 117.971 120.200 -0.430 0.000 2.418 14 E HA -0.136 4.173 4.350 -0.069 0.000 0.197 14 E C 1.583 178.082 176.600 -0.168 0.000 1.026 14 E CA 0.901 57.144 56.400 -0.262 0.000 0.862 14 E CB -0.491 29.042 29.700 -0.278 0.000 0.799 14 E HN 0.549 nan 8.360 nan 0.000 0.518 15 H N -2.112 116.929 119.070 -0.048 0.000 2.654 15 H HA 0.009 4.525 4.556 -0.067 0.000 0.264 15 H C 1.336 176.771 175.328 0.178 0.000 0.954 15 H CA -0.009 56.085 56.048 0.077 0.000 1.199 15 H CB 0.191 30.010 29.762 0.097 0.000 1.446 15 H HN 0.205 nan 8.280 nan 0.000 0.516 16 W N 1.927 123.328 121.300 0.168 0.000 2.350 16 W HA -0.151 4.468 4.660 -0.069 0.000 0.289 16 W C 2.423 179.033 176.519 0.153 0.000 1.215 16 W CA 1.425 58.861 57.345 0.152 0.000 1.236 16 W CB -1.226 28.247 29.460 0.023 0.000 1.130 16 W HN 0.572 nan 8.180 nan 0.000 0.541 17 H N -0.740 118.509 119.070 0.298 0.000 2.489 17 H HA -0.041 4.474 4.556 -0.069 0.000 0.293 17 H C 1.822 177.223 175.328 0.122 0.000 1.066 17 H CA 1.866 58.023 56.048 0.183 0.000 1.305 17 H CB -0.592 29.227 29.762 0.095 0.000 1.386 17 H HN 0.031 nan 8.280 nan 0.000 0.551 18 K N 0.072 120.152 120.400 -0.533 0.000 2.057 18 K HA -0.107 4.171 4.320 -0.069 0.000 0.206 18 K C 1.276 177.756 176.600 -0.199 0.000 1.050 18 K CA 1.485 57.551 56.287 -0.368 0.000 0.935 18 K CB 0.116 32.429 32.500 -0.313 0.000 0.715 18 K HN 0.348 nan 8.250 nan 0.000 0.439 19 D N -0.748 119.528 120.400 -0.207 0.000 2.305 19 D HA 0.023 4.621 4.640 -0.069 0.000 0.206 19 D C -0.292 175.517 176.300 -0.819 0.000 0.974 19 D CA 0.754 54.440 54.000 -0.523 0.000 0.871 19 D CB 0.400 40.799 40.800 -0.669 0.000 0.947 19 D HN 0.031 nan 8.370 nan 0.000 0.516 20 F N 0.506 120.441 119.950 -0.024 0.000 2.660 20 F HA 0.271 4.755 4.527 -0.071 0.000 0.352 20 F C -1.695 174.126 175.800 0.034 0.000 1.257 20 F CA -1.873 56.111 58.000 -0.026 0.000 1.200 20 F CB 1.807 40.748 39.000 -0.098 0.000 1.473 20 F HN -0.220 nan 8.300 nan 0.000 0.561 21 P HA -0.198 nan 4.420 nan 0.000 0.221 21 P C 1.878 179.260 177.300 0.136 0.000 1.145 21 P CA 1.102 64.284 63.100 0.137 0.000 0.795 21 P CB 0.593 32.339 31.700 0.076 0.000 0.775 22 I N 0.235 120.883 120.570 0.130 0.000 2.850 22 I HA -0.150 3.978 4.170 -0.069 0.000 0.266 22 I C 2.144 178.329 176.117 0.112 0.000 1.257 22 I CA 0.493 61.855 61.300 0.103 0.000 1.465 22 I CB -0.879 37.172 38.000 0.085 0.000 1.091 22 I HN -0.136 nan 8.210 nan 0.000 0.467 23 A N -0.116 122.799 122.820 0.159 0.000 2.032 23 A HA -0.224 4.055 4.320 -0.069 0.000 0.221 23 A C 2.062 179.712 177.584 0.110 0.000 1.165 23 A CA 1.584 53.721 52.037 0.167 0.000 0.645 23 A CB -0.485 18.676 19.000 0.267 0.000 0.807 23 A HN 0.504 nan 8.150 nan 0.000 0.453 24 K N -0.134 120.319 120.400 0.089 0.000 2.493 24 K HA 0.239 4.518 4.320 -0.069 0.000 0.207 24 K C 0.902 177.525 176.600 0.039 0.000 1.033 24 K CA 0.085 56.395 56.287 0.038 0.000 1.161 24 K CB 0.497 32.999 32.500 0.004 0.000 0.873 24 K HN 0.398 nan 8.250 nan 0.000 0.491 25 G N 0.855 109.688 108.800 0.055 0.000 2.553 25 G HA2 -0.020 3.899 3.960 -0.069 0.000 0.278 25 G HA3 -0.020 3.899 3.960 -0.069 0.000 0.278 25 G C 0.526 175.455 174.900 0.049 0.000 1.349 25 G CA -0.326 44.805 45.100 0.052 0.000 1.037 25 G HN 0.079 nan 8.290 nan 0.000 0.508 26 E N -0.613 119.619 120.200 0.052 0.000 2.447 26 E HA 0.001 4.310 4.350 -0.069 0.000 0.195 26 E C 1.208 177.854 176.600 0.076 0.000 1.028 26 E CA 0.292 56.724 56.400 0.054 0.000 0.876 26 E CB 0.335 30.063 29.700 0.047 0.000 0.885 26 E HN 0.637 nan 8.360 nan 0.000 0.500 27 R N 0.497 121.054 120.500 0.094 0.000 2.701 27 R HA 0.276 4.574 4.340 -0.069 0.000 0.281 27 R C -0.142 176.257 176.300 0.166 0.000 1.367 27 R CA -0.412 55.772 56.100 0.140 0.000 1.510 27 R CB 0.348 30.734 30.300 0.144 0.000 1.306 27 R HN -0.235 nan 8.270 nan 0.000 0.682 28 Q N 0.880 120.762 119.800 0.137 0.000 2.260 28 Q HA 0.404 4.703 4.340 -0.069 0.000 0.242 28 Q C -0.434 175.657 176.000 0.151 0.000 0.932 28 Q CA -0.154 55.729 55.803 0.133 0.000 0.891 28 Q CB 2.110 30.901 28.738 0.088 0.000 1.222 28 Q HN 0.352 nan 8.270 nan 0.000 0.453 29 S N 1.985 117.766 115.700 0.136 0.000 2.599 29 S HA 0.652 5.080 4.470 -0.069 0.000 0.294 29 S C -2.351 172.212 174.600 -0.062 0.000 1.094 29 S CA -1.132 57.086 58.200 0.031 0.000 0.931 29 S CB 2.080 65.303 63.200 0.038 0.000 1.093 29 S HN 0.442 nan 8.310 nan 0.000 0.488 30 P HA 0.489 nan 4.420 nan 0.000 0.293 30 P C -0.946 176.160 177.300 -0.322 0.000 1.304 30 P CA -0.433 62.299 63.100 -0.614 0.000 0.767 30 P CB 0.523 31.684 31.700 -0.899 0.000 1.247 31 V N -4.407 115.308 119.914 -0.331 0.000 3.130 31 V HA 0.545 4.623 4.120 -0.069 0.000 0.310 31 V C -0.747 175.265 176.094 -0.136 0.000 1.158 31 V CA -1.121 61.045 62.300 -0.224 0.000 1.029 31 V CB 1.450 33.045 31.823 -0.381 0.000 1.057 31 V HN 0.405 nan 8.190 nan 0.000 0.436 32 D N 1.081 121.404 120.400 -0.129 0.000 2.351 32 D HA 0.401 4.999 4.640 -0.069 0.000 0.251 32 D C -0.303 175.892 176.300 -0.175 0.000 1.137 32 D CA -0.017 53.916 54.000 -0.112 0.000 0.879 32 D CB 0.797 41.540 40.800 -0.096 0.000 1.181 32 D HN 0.634 nan 8.370 nan 0.000 0.448 33 I N 3.481 123.925 120.570 -0.211 0.000 2.287 33 I HA 0.106 4.234 4.170 -0.069 0.000 0.290 33 I C 0.097 176.012 176.117 -0.336 0.000 1.069 33 I CA -0.573 60.504 61.300 -0.372 0.000 1.237 33 I CB 0.862 38.471 38.000 -0.651 0.000 1.418 33 I HN 0.353 nan 8.210 nan 0.000 0.481 34 D N 5.394 125.653 120.400 -0.235 0.000 2.359 34 D HA 0.002 4.600 4.640 -0.069 0.000 0.250 34 D C 1.479 177.691 176.300 -0.146 0.000 1.264 34 D CA -0.075 53.842 54.000 -0.140 0.000 0.911 34 D CB 1.160 41.917 40.800 -0.072 0.000 1.056 34 D HN 0.664 nan 8.370 nan 0.000 0.499 35 T N 1.353 115.815 114.554 -0.154 0.000 2.867 35 T HA -0.183 4.126 4.350 -0.069 0.000 0.268 35 T C 1.570 176.212 174.700 -0.096 0.000 1.057 35 T CA 0.987 63.028 62.100 -0.099 0.000 1.136 35 T CB -0.237 68.599 68.868 -0.052 0.000 0.874 35 T HN 0.468 nan 8.240 nan 0.000 0.466 36 H N 0.758 119.851 119.070 0.038 0.000 2.502 36 H HA 0.126 4.641 4.556 -0.069 0.000 0.283 36 H C 2.118 177.459 175.328 0.021 0.000 1.015 36 H CA 1.556 57.626 56.048 0.035 0.000 1.298 36 H CB -0.120 29.655 29.762 0.022 0.000 1.411 36 H HN 0.453 nan 8.280 nan 0.000 0.556 37 T N 0.282 114.893 114.554 0.095 0.000 3.044 37 T HA 0.200 4.509 4.350 -0.069 0.000 0.255 37 T C 1.109 175.831 174.700 0.037 0.000 1.073 37 T CA 0.303 62.434 62.100 0.053 0.000 1.125 37 T CB -0.010 68.871 68.868 0.022 0.000 0.908 37 T HN 0.304 nan 8.240 nan 0.000 0.480 38 A N 2.226 125.064 122.820 0.030 0.000 2.524 38 A HA 0.289 4.568 4.320 -0.069 0.000 0.250 38 A C 0.318 177.942 177.584 0.066 0.000 1.078 38 A CA 0.118 52.192 52.037 0.063 0.000 0.761 38 A CB -0.020 19.055 19.000 0.125 0.000 1.012 38 A HN 0.299 nan 8.150 nan 0.000 0.500 39 K N 2.423 122.856 120.400 0.056 0.000 2.183 39 K HA 0.271 4.550 4.320 -0.069 0.000 0.274 39 K C -0.820 175.795 176.600 0.025 0.000 1.009 39 K CA -0.594 55.718 56.287 0.041 0.000 0.888 39 K CB 0.570 33.086 32.500 0.026 0.000 1.078 39 K HN 0.678 nan 8.250 nan 0.000 0.459 40 Y N 3.480 123.708 120.300 -0.120 0.000 2.721 40 Y HA -0.038 4.470 4.550 -0.070 0.000 0.329 40 Y C -0.463 175.379 175.900 -0.097 0.000 1.211 40 Y CA 0.133 58.132 58.100 -0.169 0.000 1.512 40 Y CB 0.390 38.749 38.460 -0.168 0.000 1.249 40 Y HN 0.513 nan 8.280 nan 0.000 0.549 41 D N 9.263 129.314 120.400 -0.582 0.000 2.460 41 D HA 0.268 4.866 4.640 -0.069 0.000 0.232 41 D C -2.032 173.800 176.300 -0.779 0.000 1.079 41 D CA -2.446 51.235 54.000 -0.533 0.000 0.864 41 D CB 1.546 42.213 40.800 -0.221 0.000 1.048 41 D HN 0.379 nan 8.370 nan 0.000 0.523 42 P HA -0.105 nan 4.420 nan 0.000 0.230 42 P C 1.039 178.201 177.300 -0.229 0.000 1.158 42 P CA 0.548 63.308 63.100 -0.567 0.000 0.769 42 P CB 0.206 31.711 31.700 -0.325 0.000 0.807 43 S N -1.045 114.538 115.700 -0.194 0.000 2.489 43 S HA 0.015 4.443 4.470 -0.069 0.000 0.228 43 S C 1.004 175.571 174.600 -0.055 0.000 0.995 43 S CA -0.127 58.017 58.200 -0.093 0.000 0.934 43 S CB -1.118 62.040 63.200 -0.070 0.000 0.771 43 S HN 0.052 nan 8.310 nan 0.000 0.522 44 L N 2.468 123.649 121.223 -0.071 0.000 2.455 44 L HA 0.219 4.517 4.340 -0.069 0.000 0.272 44 L C 0.430 177.330 176.870 0.050 0.000 1.174 44 L CA -0.063 54.786 54.840 0.014 0.000 0.869 44 L CB 0.502 42.568 42.059 0.013 0.000 1.130 44 L HN 0.199 nan 8.230 nan 0.000 0.474 45 K N 4.262 124.715 120.400 0.090 0.000 2.098 45 K HA 0.361 4.640 4.320 -0.069 0.000 0.257 45 K C -2.300 174.384 176.600 0.141 0.000 0.999 45 K CA -1.763 54.570 56.287 0.078 0.000 0.924 45 K CB 0.385 32.909 32.500 0.040 0.000 1.028 45 K HN 0.265 nan 8.250 nan 0.000 0.466 46 P HA -0.027 nan 4.420 nan 0.000 0.266 46 P C -0.382 176.961 177.300 0.070 0.000 1.195 46 P CA 0.111 63.278 63.100 0.112 0.000 0.768 46 P CB 0.401 32.128 31.700 0.044 0.000 0.838 47 L N 1.551 122.814 121.223 0.066 0.000 2.483 47 L HA 0.101 4.400 4.340 -0.069 0.000 0.276 47 L C 0.942 177.743 176.870 -0.114 0.000 1.213 47 L CA 0.610 55.384 54.840 -0.110 0.000 0.843 47 L CB 0.284 42.229 42.059 -0.191 0.000 1.107 47 L HN 0.384 nan 8.230 nan 0.000 0.487 48 S N 2.545 118.148 115.700 -0.161 0.000 2.667 48 S HA 0.467 4.895 4.470 -0.069 0.000 0.304 48 S C -0.741 173.720 174.600 -0.231 0.000 1.135 48 S CA -0.691 57.415 58.200 -0.157 0.000 1.125 48 S CB 0.728 63.859 63.200 -0.115 0.000 0.996 48 S HN 0.278 nan 8.310 nan 0.000 0.474 49 V N 5.104 124.849 119.914 -0.282 0.000 2.311 49 V HA 0.452 4.531 4.120 -0.069 0.000 0.275 49 V C -0.082 175.765 176.094 -0.411 0.000 1.022 49 V CA -0.560 61.458 62.300 -0.471 0.000 0.830 49 V CB 1.217 32.689 31.823 -0.586 0.000 1.012 49 V HN 0.852 nan 8.190 nan 0.000 0.452 50 S N 4.973 120.489 115.700 -0.307 0.000 2.426 50 S HA 0.447 4.876 4.470 -0.069 0.000 0.236 50 S C -0.208 174.444 174.600 0.085 0.000 1.368 50 S CA -0.377 57.758 58.200 -0.108 0.000 1.154 50 S CB 0.161 63.330 63.200 -0.050 0.000 1.037 50 S HN 0.652 nan 8.310 nan 0.000 0.481 51 Y N 1.699 121.981 120.300 -0.029 0.000 2.507 51 Y HA 0.101 4.611 4.550 -0.067 0.000 0.254 51 Y C 1.882 177.780 175.900 -0.002 0.000 1.171 51 Y CA -1.423 56.664 58.100 -0.022 0.000 1.238 51 Y CB -0.281 38.161 38.460 -0.029 0.000 1.148 51 Y HN 0.572 nan 8.280 nan 0.000 0.525 52 D N -0.484 119.997 120.400 0.135 0.000 2.182 52 D HA -0.194 4.404 4.640 -0.069 0.000 0.201 52 D C 0.861 177.206 176.300 0.075 0.000 0.986 52 D CA 1.192 55.239 54.000 0.079 0.000 0.847 52 D CB 0.042 40.867 40.800 0.042 0.000 0.942 52 D HN 0.243 nan 8.370 nan 0.000 0.467 53 Q N 0.275 120.125 119.800 0.084 0.000 2.220 53 Q HA 0.365 4.664 4.340 -0.069 0.000 0.205 53 Q C 0.147 176.207 176.000 0.100 0.000 0.865 53 Q CA -0.232 55.616 55.803 0.076 0.000 0.960 53 Q CB 0.774 29.547 28.738 0.059 0.000 1.097 53 Q HN 0.348 nan 8.270 nan 0.000 0.493 54 A N 1.074 123.966 122.820 0.120 0.000 2.565 54 A HA 0.191 4.470 4.320 -0.069 0.000 0.237 54 A C 0.097 177.830 177.584 0.248 0.000 1.053 54 A CA 0.601 52.739 52.037 0.167 0.000 0.755 54 A CB 0.184 19.248 19.000 0.107 0.000 0.980 54 A HN 0.089 nan 8.150 nan 0.000 0.506 55 T N 2.768 117.518 114.554 0.327 0.000 3.060 55 T HA 0.417 4.726 4.350 -0.069 0.000 0.367 55 T C 0.314 175.117 174.700 0.171 0.000 1.229 55 T CA 0.034 62.262 62.100 0.213 0.000 1.104 55 T CB 0.244 69.193 68.868 0.136 0.000 1.083 55 T HN 0.954 nan 8.240 nan 0.000 0.524 56 S N 3.097 118.775 115.700 -0.035 0.000 2.592 56 S HA 0.513 4.941 4.470 -0.069 0.000 0.271 56 S C 0.816 175.277 174.600 -0.231 0.000 1.326 56 S CA -0.724 57.158 58.200 -0.530 0.000 1.024 56 S CB 0.869 63.794 63.200 -0.459 0.000 0.921 56 S HN 0.577 nan 8.310 nan 0.000 0.527 57 L N 0.345 121.424 121.223 -0.240 0.000 2.678 57 L HA 0.500 4.798 4.340 -0.069 0.000 0.211 57 L C 1.083 177.924 176.870 -0.047 0.000 1.043 57 L CA -0.064 54.717 54.840 -0.099 0.000 0.881 57 L CB 0.268 42.286 42.059 -0.068 0.000 1.361 57 L HN 0.729 nan 8.230 nan 0.000 0.484 58 R N -0.014 120.447 120.500 -0.064 0.000 2.663 58 R HA 0.528 4.826 4.340 -0.069 0.000 0.267 58 R C -2.095 174.140 176.300 -0.108 0.000 1.038 58 R CA -0.549 55.531 56.100 -0.034 0.000 0.886 58 R CB 2.767 33.035 30.300 -0.053 0.000 1.249 58 R HN -0.014 nan 8.270 nan 0.000 0.463 59 I N 3.773 124.253 120.570 -0.150 0.000 2.465 59 I HA 0.463 4.592 4.170 -0.069 0.000 0.291 59 I C -1.714 174.302 176.117 -0.168 0.000 1.014 59 I CA -1.109 60.022 61.300 -0.282 0.000 1.093 59 I CB 1.737 39.355 38.000 -0.637 0.000 1.267 59 I HN 0.564 nan 8.210 nan 0.000 0.431 60 L N 8.138 129.299 121.223 -0.103 0.000 2.409 60 L HA 0.511 4.809 4.340 -0.069 0.000 0.272 60 L C -1.029 175.847 176.870 0.010 0.000 0.980 60 L CA -0.293 54.515 54.840 -0.053 0.000 0.826 60 L CB 1.621 43.651 42.059 -0.048 0.000 1.268 60 L HN 0.573 nan 8.230 nan 0.000 0.407 61 N N 3.115 121.816 118.700 0.001 0.000 2.406 61 N HA 0.102 4.800 4.740 -0.069 0.000 0.251 61 N C 0.011 175.524 175.510 0.005 0.000 1.069 61 N CA -0.066 53.008 53.050 0.041 0.000 0.947 61 N CB 0.629 39.124 38.487 0.013 0.000 1.111 61 N HN 0.780 nan 8.380 nan 0.000 0.497 62 N N 3.217 121.927 118.700 0.016 0.000 2.270 62 N HA 0.117 4.815 4.740 -0.069 0.000 0.198 62 N C 1.007 176.425 175.510 -0.153 0.000 1.117 62 N CA 0.395 53.427 53.050 -0.030 0.000 0.845 62 N CB -0.075 38.427 38.487 0.026 0.000 0.980 62 N HN 0.641 nan 8.380 nan 0.000 0.486 63 G N -0.292 108.429 108.800 -0.132 0.000 2.176 63 G HA2 -0.305 3.614 3.960 -0.069 0.000 0.253 63 G HA3 -0.305 3.614 3.960 -0.069 0.000 0.253 63 G C 0.618 175.355 174.900 -0.273 0.000 0.979 63 G CA 0.639 45.596 45.100 -0.239 0.000 0.641 63 G HN 0.551 nan 8.290 nan 0.000 0.530 64 H N -0.760 118.402 119.070 0.154 0.000 2.381 64 H HA 0.648 5.197 4.556 -0.013 0.000 0.252 64 H C 1.431 176.877 175.328 0.197 0.000 0.920 64 H CA 1.369 57.581 56.048 0.273 0.000 1.100 64 H CB 0.536 30.419 29.762 0.201 0.000 1.435 64 H HN 0.947 nan 8.280 nan 0.000 0.454 65 A N 0.788 123.721 122.820 0.188 0.000 2.765 65 A HA 0.535 4.814 4.320 -0.069 0.000 0.305 65 A C -1.680 176.003 177.584 0.165 0.000 1.229 65 A CA -0.601 51.482 52.037 0.078 0.000 0.653 65 A CB 0.452 19.397 19.000 -0.091 0.000 1.375 65 A HN 0.114 nan 8.150 nan 0.000 0.540 66 F N -0.073 119.971 119.950 0.157 0.000 2.520 66 F HA 0.802 5.275 4.527 -0.091 0.000 0.322 66 F C -0.776 175.034 175.800 0.016 0.000 1.103 66 F CA -1.346 56.665 58.000 0.018 0.000 0.926 66 F CB 1.214 40.161 39.000 -0.089 0.000 1.154 66 F HN 0.245 nan 8.300 nan 0.000 0.453 67 N N 2.196 120.941 118.700 0.075 0.000 2.408 67 N HA 0.431 5.129 4.740 -0.069 0.000 0.280 67 N C -1.198 174.218 175.510 -0.157 0.000 1.002 67 N CA -0.613 52.412 53.050 -0.041 0.000 0.907 67 N CB 2.329 40.788 38.487 -0.046 0.000 1.161 67 N HN 0.540 nan 8.380 nan 0.000 0.488 68 V N 2.400 122.058 119.914 -0.426 0.000 2.385 68 V HA 0.201 4.280 4.120 -0.069 0.000 0.269 68 V C 0.404 176.241 176.094 -0.429 0.000 1.043 68 V CA -0.477 61.447 62.300 -0.626 0.000 0.906 68 V CB 0.512 31.602 31.823 -1.221 0.000 0.995 68 V HN 0.531 nan 8.190 nan 0.000 0.467 69 E N 4.040 124.042 120.200 -0.330 0.000 2.242 69 E HA 0.626 4.935 4.350 -0.069 0.000 0.275 69 E C -1.325 175.075 176.600 -0.334 0.000 1.002 69 E CA -0.375 55.924 56.400 -0.169 0.000 0.841 69 E CB 1.790 31.424 29.700 -0.111 0.000 1.109 69 E HN 0.497 nan 8.360 nan 0.000 0.394 70 F N 0.463 120.407 119.950 -0.010 0.000 2.579 70 F HA 0.174 4.660 4.527 -0.068 0.000 0.324 70 F C 0.150 175.978 175.800 0.046 0.000 1.058 70 F CA -1.114 56.902 58.000 0.027 0.000 0.944 70 F CB 1.344 40.356 39.000 0.020 0.000 1.245 70 F HN 0.305 nan 8.300 nan 0.000 0.477 71 D N 1.555 122.092 120.400 0.228 0.000 2.346 71 D HA 0.069 4.668 4.640 -0.069 0.000 0.260 71 D C -0.031 176.394 176.300 0.209 0.000 1.252 71 D CA 0.011 54.116 54.000 0.174 0.000 0.895 71 D CB 0.377 41.254 40.800 0.127 0.000 1.097 71 D HN 0.520 nan 8.370 nan 0.000 0.489 72 D N 1.042 121.583 120.400 0.234 0.000 2.559 72 D HA -0.035 4.563 4.640 -0.069 0.000 0.234 72 D C 0.595 177.086 176.300 0.317 0.000 1.226 72 D CA -0.230 53.945 54.000 0.291 0.000 0.830 72 D CB -0.393 40.705 40.800 0.497 0.000 1.028 72 D HN 0.183 nan 8.370 nan 0.000 0.492 73 S N -1.347 114.480 115.700 0.212 0.000 2.575 73 S HA 0.136 4.565 4.470 -0.069 0.000 0.215 73 S C 0.626 175.308 174.600 0.137 0.000 0.966 73 S CA -0.234 58.077 58.200 0.185 0.000 0.911 73 S CB 0.125 63.403 63.200 0.130 0.000 0.780 73 S HN 0.241 nan 8.310 nan 0.000 0.514 74 Q N 0.174 120.040 119.800 0.111 0.000 2.462 74 Q HA 0.292 4.591 4.340 -0.069 0.000 0.285 74 Q C -1.905 174.115 176.000 0.033 0.000 1.035 74 Q CA -0.865 54.977 55.803 0.066 0.000 0.799 74 Q CB 1.339 30.112 28.738 0.058 0.000 1.452 74 Q HN 0.106 nan 8.270 nan 0.000 0.404 75 D N 2.056 122.458 120.400 0.003 0.000 2.441 75 D HA 0.051 4.649 4.640 -0.069 0.000 0.243 75 D C 0.197 176.503 176.300 0.010 0.000 1.257 75 D CA 0.694 54.681 54.000 -0.021 0.000 1.027 75 D CB 0.548 41.327 40.800 -0.034 0.000 1.084 75 D HN 0.313 nan 8.370 nan 0.000 0.514 76 K N 0.446 120.861 120.400 0.026 0.000 2.325 76 K HA 0.263 4.542 4.320 -0.069 0.000 0.203 76 K C 0.373 177.013 176.600 0.068 0.000 1.128 76 K CA 0.059 56.378 56.287 0.053 0.000 0.931 76 K CB 0.916 33.463 32.500 0.078 0.000 1.125 76 K HN 0.182 nan 8.250 nan 0.000 0.487 77 A N 2.043 124.898 122.820 0.058 0.000 2.410 77 A HA 0.500 4.779 4.320 -0.069 0.000 0.289 77 A C -0.693 176.988 177.584 0.161 0.000 1.200 77 A CA -0.635 51.473 52.037 0.118 0.000 0.751 77 A CB 0.756 19.690 19.000 -0.111 0.000 1.161 77 A HN 0.025 nan 8.150 nan 0.000 0.459 78 V N 0.589 120.612 119.914 0.183 0.000 2.823 78 V HA 0.891 4.969 4.120 -0.069 0.000 0.312 78 V C -1.013 175.088 176.094 0.011 0.000 1.072 78 V CA -1.013 61.343 62.300 0.093 0.000 0.937 78 V CB 1.652 33.470 31.823 -0.008 0.000 1.013 78 V HN 0.867 nan 8.190 nan 0.000 0.430 79 L N 3.747 124.915 121.223 -0.092 0.000 2.322 79 L HA 0.821 5.120 4.340 -0.069 0.000 0.281 79 L C -0.205 176.557 176.870 -0.180 0.000 1.014 79 L CA 0.187 54.849 54.840 -0.296 0.000 0.815 79 L CB 1.244 42.859 42.059 -0.740 0.000 1.247 79 L HN 0.981 nan 8.230 nan 0.000 0.421 80 K N 2.888 123.180 120.400 -0.179 0.000 2.466 80 K HA 0.880 5.159 4.320 -0.069 0.000 0.277 80 K C -0.209 176.306 176.600 -0.141 0.000 1.039 80 K CA -0.714 55.508 56.287 -0.107 0.000 0.904 80 K CB 1.330 33.793 32.500 -0.062 0.000 1.506 80 K HN 0.839 nan 8.250 nan 0.000 0.441 81 G N -0.099 108.645 108.800 -0.093 0.000 2.598 81 G HA2 0.062 3.980 3.960 -0.069 0.000 0.244 81 G HA3 0.062 3.980 3.960 -0.069 0.000 0.244 81 G C 0.549 175.382 174.900 -0.112 0.000 1.302 81 G CA 0.150 45.203 45.100 -0.079 0.000 0.903 81 G HN 1.382 nan 8.290 nan 0.000 0.575 82 G N -0.622 108.142 108.800 -0.060 0.000 2.622 82 G HA2 -0.102 3.816 3.960 -0.069 0.000 0.307 82 G HA3 -0.102 3.816 3.960 -0.069 0.000 0.307 82 G C -0.262 174.646 174.900 0.013 0.000 1.226 82 G CA 1.908 46.996 45.100 -0.020 0.000 0.997 82 G HN 1.565 nan 8.290 nan 0.000 0.551 83 P HA 0.224 nan 4.420 nan 0.000 0.249 83 P C 0.731 178.006 177.300 -0.041 0.000 1.229 83 P CA 0.421 63.521 63.100 -0.000 0.000 0.788 83 P CB 0.012 31.719 31.700 0.012 0.000 1.072 84 L N 0.605 121.773 121.223 -0.092 0.000 2.350 84 L HA 0.327 4.625 4.340 -0.069 0.000 0.275 84 L C 0.284 177.171 176.870 0.028 0.000 1.099 84 L CA -0.483 54.323 54.840 -0.057 0.000 0.808 84 L CB 0.355 42.314 42.059 -0.167 0.000 1.149 84 L HN -0.252 nan 8.230 nan 0.000 0.442 85 D N 2.160 122.613 120.400 0.090 0.000 2.233 85 D HA 0.554 5.153 4.640 -0.069 0.000 0.240 85 D C 0.556 176.907 176.300 0.085 0.000 1.074 85 D CA 0.479 54.517 54.000 0.063 0.000 0.838 85 D CB 1.832 42.657 40.800 0.041 0.000 1.124 85 D HN 0.772 nan 8.370 nan 0.000 0.475 86 G N 2.172 110.986 108.800 0.024 0.000 2.568 86 G HA2 -0.157 3.762 3.960 -0.069 0.000 0.222 86 G HA3 -0.157 3.762 3.960 -0.069 0.000 0.222 86 G C -0.597 174.305 174.900 0.002 0.000 1.321 86 G CA -0.530 44.549 45.100 -0.034 0.000 0.893 86 G HN 0.550 nan 8.290 nan 0.000 0.569 87 T N 0.534 115.021 114.554 -0.111 0.000 2.848 87 T HA 0.635 4.943 4.350 -0.069 0.000 0.285 87 T C -1.411 173.162 174.700 -0.212 0.000 0.995 87 T CA -0.142 61.907 62.100 -0.084 0.000 0.970 87 T CB 1.462 70.257 68.868 -0.123 0.000 0.976 87 T HN 0.556 nan 8.240 nan 0.000 0.441 88 Y N 1.471 121.655 120.300 -0.193 0.000 2.350 88 Y HA 0.549 5.056 4.550 -0.070 0.000 0.338 88 Y C 0.446 176.220 175.900 -0.211 0.000 0.961 88 Y CA -1.123 56.854 58.100 -0.206 0.000 1.100 88 Y CB 1.502 39.876 38.460 -0.142 0.000 1.179 88 Y HN 0.407 nan 8.280 nan 0.000 0.454 89 R N 3.077 123.378 120.500 -0.331 0.000 2.312 89 R HA 0.459 4.758 4.340 -0.069 0.000 0.311 89 R C -1.049 175.154 176.300 -0.162 0.000 1.004 89 R CA -1.021 54.864 56.100 -0.358 0.000 0.902 89 R CB 0.729 30.543 30.300 -0.811 0.000 1.073 89 R HN 0.716 nan 8.270 nan 0.000 0.457 90 L N 5.878 127.089 121.223 -0.019 0.000 2.477 90 L HA 0.082 4.381 4.340 -0.069 0.000 0.272 90 L C 0.457 177.281 176.870 -0.077 0.000 1.157 90 L CA 0.863 55.557 54.840 -0.242 0.000 0.889 90 L CB 0.625 42.391 42.059 -0.487 0.000 1.158 90 L HN 0.868 nan 8.230 nan 0.000 0.473 91 I N 2.656 123.247 120.570 0.035 0.000 3.445 91 I HA 0.168 4.297 4.170 -0.069 0.000 0.288 91 I C -0.238 175.991 176.117 0.185 0.000 1.198 91 I CA 0.059 61.479 61.300 0.201 0.000 1.417 91 I CB 0.295 38.471 38.000 0.294 0.000 1.205 91 I HN 0.889 nan 8.210 nan 0.000 0.448 92 Q N 0.392 120.263 119.800 0.119 0.000 2.578 92 Q HA 0.386 4.685 4.340 -0.069 0.000 0.284 92 Q C -1.235 174.866 176.000 0.168 0.000 0.960 92 Q CA -0.816 55.089 55.803 0.170 0.000 0.809 92 Q CB 1.345 30.118 28.738 0.059 0.000 1.462 92 Q HN 0.167 nan 8.270 nan 0.000 0.392 93 F N -1.004 119.043 119.950 0.162 0.000 2.593 93 F HA 0.929 5.419 4.527 -0.063 0.000 0.320 93 F C -0.669 175.116 175.800 -0.026 0.000 1.060 93 F CA -0.607 57.386 58.000 -0.013 0.000 0.940 93 F CB 1.898 40.847 39.000 -0.084 0.000 1.268 93 F HN 0.873 nan 8.300 nan 0.000 0.475 94 H N -0.646 118.473 119.070 0.082 0.000 2.933 94 H HA 0.616 5.134 4.556 -0.063 0.000 0.310 94 H C -2.276 172.859 175.328 -0.321 0.000 1.351 94 H CA -1.165 54.786 56.048 -0.161 0.000 1.137 94 H CB 1.638 31.317 29.762 -0.139 0.000 1.853 94 H HN 0.661 nan 8.280 nan 0.000 0.539 95 F N -0.180 119.702 119.950 -0.112 0.000 2.611 95 F HA 0.479 4.960 4.527 -0.076 0.000 0.324 95 F C 0.217 176.057 175.800 0.066 0.000 1.061 95 F CA -0.686 57.351 58.000 0.062 0.000 0.954 95 F CB 1.890 41.012 39.000 0.203 0.000 1.301 95 F HN 0.407 nan 8.300 nan 0.000 0.482 96 H N -0.026 119.345 119.070 0.502 0.000 2.572 96 H HA 0.415 4.934 4.556 -0.062 0.000 0.359 96 H C -1.438 174.210 175.328 0.534 0.000 1.134 96 H CA -0.885 55.359 56.048 0.328 0.000 1.187 96 H CB 2.266 32.182 29.762 0.256 0.000 1.597 96 H HN 0.818 nan 8.280 nan 0.000 0.524 97 W N 1.088 122.620 121.300 0.387 0.000 3.025 97 W HA 0.648 5.256 4.660 -0.086 0.000 0.343 97 W C -0.964 175.754 176.519 0.332 0.000 1.246 97 W CA -1.322 56.215 57.345 0.321 0.000 1.178 97 W CB 0.494 30.174 29.460 0.366 0.000 1.463 97 W HN 0.707 nan 8.180 nan 0.000 0.578 98 G N -0.180 108.909 108.800 0.482 0.000 2.552 98 G HA2 0.424 4.342 3.960 -0.069 0.000 0.324 98 G HA3 0.424 4.342 3.960 -0.069 0.000 0.324 98 G C 0.295 175.430 174.900 0.391 0.000 1.217 98 G CA -0.412 44.922 45.100 0.390 0.000 0.989 98 G HN 0.966 nan 8.290 nan 0.000 0.490 99 S N -1.346 114.539 115.700 0.309 0.000 2.496 99 S HA 0.243 4.672 4.470 -0.069 0.000 0.224 99 S C 0.647 175.357 174.600 0.182 0.000 0.996 99 S CA 0.168 58.511 58.200 0.239 0.000 0.927 99 S CB -0.328 62.991 63.200 0.198 0.000 0.774 99 S HN 0.316 nan 8.310 nan 0.000 0.524 100 L N 0.639 121.964 121.223 0.169 0.000 2.393 100 L HA 0.494 4.792 4.340 -0.069 0.000 0.260 100 L C -0.081 176.844 176.870 0.091 0.000 1.002 100 L CA -0.903 54.004 54.840 0.111 0.000 0.818 100 L CB 1.604 43.719 42.059 0.094 0.000 1.369 100 L HN -0.204 nan 8.230 nan 0.000 0.412 101 D N 1.415 121.848 120.400 0.056 0.000 2.263 101 D HA -0.094 4.504 4.640 -0.069 0.000 0.208 101 D C 1.738 178.044 176.300 0.010 0.000 0.971 101 D CA 1.382 55.403 54.000 0.036 0.000 0.867 101 D CB 0.110 40.919 40.800 0.015 0.000 0.929 101 D HN 0.814 nan 8.370 nan 0.000 0.492 102 G N -0.160 108.640 108.800 -0.000 0.000 3.026 102 G HA2 -0.011 3.907 3.960 -0.069 0.000 0.208 102 G HA3 -0.011 3.907 3.960 -0.069 0.000 0.208 102 G C 0.420 175.273 174.900 -0.078 0.000 1.169 102 G CA -0.028 45.047 45.100 -0.042 0.000 0.788 102 G HN 0.349 nan 8.290 nan 0.000 0.533 103 Q N -3.241 116.516 119.800 -0.071 0.000 2.534 103 Q HA 0.600 4.898 4.340 -0.069 0.000 0.290 103 Q C 0.101 175.950 176.000 -0.252 0.000 0.991 103 Q CA -0.495 55.170 55.803 -0.230 0.000 0.783 103 Q CB 1.505 30.174 28.738 -0.114 0.000 1.470 103 Q HN 0.390 nan 8.270 nan 0.000 0.406 104 G N 0.544 108.916 108.800 -0.713 0.000 3.211 104 G HA2 -0.174 3.744 3.960 -0.069 0.000 0.202 104 G HA3 -0.174 3.744 3.960 -0.069 0.000 0.202 104 G C 0.077 174.784 174.900 -0.323 0.000 1.035 104 G CA 0.079 44.903 45.100 -0.459 0.000 0.846 104 G HN 1.137 nan 8.290 nan 0.000 0.464 105 S N 0.507 116.082 115.700 -0.208 0.000 2.593 105 S HA 0.589 5.017 4.470 -0.069 0.000 0.269 105 S C 0.862 175.452 174.600 -0.017 0.000 1.334 105 S CA 0.648 58.897 58.200 0.081 0.000 1.015 105 S CB 2.004 65.416 63.200 0.353 0.000 0.912 105 S HN 0.382 nan 8.310 nan 0.000 0.541 106 E N 0.853 121.141 120.200 0.148 0.000 2.065 106 E HA 0.032 4.341 4.350 -0.069 0.000 0.191 106 E C -0.097 176.488 176.600 -0.025 0.000 0.960 106 E CA 0.417 56.861 56.400 0.074 0.000 0.824 106 E CB -0.275 29.405 29.700 -0.032 0.000 0.793 106 E HN 0.789 nan 8.360 nan 0.000 0.459 107 H N 0.918 120.087 119.070 0.165 0.000 2.771 107 H HA 0.089 4.603 4.556 -0.070 0.000 0.364 107 H C 0.183 175.662 175.328 0.252 0.000 1.133 107 H CA 0.616 56.780 56.048 0.194 0.000 1.423 107 H CB 0.724 30.641 29.762 0.259 0.000 1.425 107 H HN 0.066 nan 8.280 nan 0.000 0.606 108 T N -1.109 113.560 114.554 0.191 0.000 2.916 108 T HA 0.634 4.943 4.350 -0.069 0.000 0.292 108 T C -0.835 173.835 174.700 -0.049 0.000 1.064 108 T CA -1.033 61.079 62.100 0.019 0.000 1.011 108 T CB 1.299 70.135 68.868 -0.054 0.000 1.152 108 T HN 0.280 nan 8.240 nan 0.000 0.510 109 V N 2.255 122.083 119.914 -0.143 0.000 2.409 109 V HA 0.353 4.431 4.120 -0.069 0.000 0.290 109 V C -0.612 175.395 176.094 -0.145 0.000 1.017 109 V CA -0.702 61.491 62.300 -0.179 0.000 0.841 109 V CB 0.798 32.547 31.823 -0.122 0.000 1.003 109 V HN 1.111 nan 8.190 nan 0.000 0.426 110 D N 4.808 125.125 120.400 -0.138 0.000 2.708 110 D HA -0.183 4.415 4.640 -0.069 0.000 0.236 110 D C 1.075 177.325 176.300 -0.083 0.000 1.146 110 D CA 0.991 54.940 54.000 -0.085 0.000 0.662 110 D CB -0.447 40.325 40.800 -0.046 0.000 1.059 110 D HN 0.815 nan 8.370 nan 0.000 0.428 111 K N -2.742 117.601 120.400 -0.095 0.000 3.547 111 K HA -0.258 4.020 4.320 -0.069 0.000 0.309 111 K C 0.580 177.106 176.600 -0.123 0.000 1.324 111 K CA 1.319 57.553 56.287 -0.088 0.000 0.988 111 K CB -1.396 31.066 32.500 -0.063 0.000 1.261 111 K HN 0.592 nan 8.250 nan 0.000 0.444 112 K N 2.515 122.815 120.400 -0.167 0.000 2.416 112 K HA 0.091 4.370 4.320 -0.069 0.000 0.283 112 K C -0.437 175.980 176.600 -0.304 0.000 1.037 112 K CA 0.299 56.429 56.287 -0.261 0.000 0.995 112 K CB 0.438 32.726 32.500 -0.354 0.000 0.938 112 K HN -0.004 nan 8.250 nan 0.000 0.475 113 K N 3.582 123.802 120.400 -0.300 0.000 2.183 113 K HA 0.181 4.460 4.320 -0.069 0.000 0.274 113 K C -0.899 175.506 176.600 -0.325 0.000 1.009 113 K CA -0.586 55.537 56.287 -0.273 0.000 0.888 113 K CB 0.869 33.199 32.500 -0.284 0.000 1.078 113 K HN 0.381 nan 8.250 nan 0.000 0.459 114 Y N 0.107 120.293 120.300 -0.189 0.000 2.392 114 Y HA 0.168 4.676 4.550 -0.070 0.000 0.323 114 Y C 1.440 177.319 175.900 -0.036 0.000 1.291 114 Y CA -0.107 57.938 58.100 -0.090 0.000 1.345 114 Y CB 1.048 39.499 38.460 -0.015 0.000 1.320 114 Y HN 0.735 nan 8.280 nan 0.000 0.518 115 A N 0.928 123.868 122.820 0.199 0.000 2.015 115 A HA 0.351 4.629 4.320 -0.069 0.000 0.219 115 A C 0.771 178.489 177.584 0.223 0.000 1.163 115 A CA 1.601 53.724 52.037 0.143 0.000 0.646 115 A CB -0.540 18.526 19.000 0.110 0.000 0.806 115 A HN 0.760 nan 8.150 nan 0.000 0.448 116 A N -1.768 121.235 122.820 0.304 0.000 2.566 116 A HA 0.658 4.937 4.320 -0.069 0.000 0.290 116 A C -1.050 176.789 177.584 0.426 0.000 1.071 116 A CA -0.230 52.055 52.037 0.413 0.000 0.658 116 A CB 0.698 19.982 19.000 0.473 0.000 1.285 116 A HN 0.217 nan 8.150 nan 0.000 0.427 117 E N 0.053 120.519 120.200 0.443 0.000 2.291 117 E HA 0.500 4.809 4.350 -0.069 0.000 0.276 117 E C -1.994 174.697 176.600 0.152 0.000 0.896 117 E CA -0.649 55.916 56.400 0.275 0.000 0.774 117 E CB 1.742 31.570 29.700 0.214 0.000 1.227 117 E HN 0.784 nan 8.360 nan 0.000 0.413 118 L N 4.623 125.861 121.223 0.026 0.000 2.289 118 L HA 0.416 4.715 4.340 -0.069 0.000 0.285 118 L C -1.437 175.333 176.870 -0.166 0.000 1.049 118 L CA -0.029 54.622 54.840 -0.316 0.000 0.804 118 L CB 0.899 42.764 42.059 -0.325 0.000 1.195 118 L HN 0.623 nan 8.230 nan 0.000 0.428 119 H N 5.585 124.481 119.070 -0.290 0.000 2.638 119 H HA 0.448 4.962 4.556 -0.070 0.000 0.317 119 H C -1.018 174.183 175.328 -0.212 0.000 1.006 119 H CA -0.844 55.097 56.048 -0.179 0.000 1.222 119 H CB 1.303 30.962 29.762 -0.171 0.000 1.419 119 H HN 0.504 nan 8.280 nan 0.000 0.489 120 L N 4.652 125.906 121.223 0.053 0.000 2.255 120 L HA 0.257 4.556 4.340 -0.069 0.000 0.289 120 L C -0.411 176.408 176.870 -0.085 0.000 1.046 120 L CA -0.672 54.172 54.840 0.007 0.000 0.816 120 L CB 1.043 43.159 42.059 0.095 0.000 1.197 120 L HN 0.361 nan 8.230 nan 0.000 0.427 121 V N 2.996 122.824 119.914 -0.143 0.000 2.407 121 V HA 0.359 4.437 4.120 -0.069 0.000 0.278 121 V C -0.500 175.502 176.094 -0.153 0.000 1.037 121 V CA -0.624 61.660 62.300 -0.027 0.000 0.900 121 V CB 0.882 32.801 31.823 0.160 0.000 0.983 121 V HN 0.636 nan 8.190 nan 0.000 0.459 122 H N 3.517 122.681 119.070 0.157 0.000 2.690 122 H HA 0.623 5.140 4.556 -0.066 0.000 0.368 122 H C -0.741 174.812 175.328 0.374 0.000 1.150 122 H CA -0.677 55.482 56.048 0.186 0.000 1.174 122 H CB 1.554 31.369 29.762 0.089 0.000 1.684 122 H HN 0.782 nan 8.280 nan 0.000 0.538 123 W N 1.326 122.863 121.300 0.394 0.000 2.689 123 W HA 0.440 5.058 4.660 -0.070 0.000 0.340 123 W C -0.685 175.869 176.519 0.059 0.000 1.060 123 W CA -0.916 56.596 57.345 0.280 0.000 1.218 123 W CB 0.936 30.552 29.460 0.259 0.000 1.410 123 W HN 0.450 nan 8.180 nan 0.000 0.528 124 N N 3.043 121.759 118.700 0.026 0.000 2.431 124 N HA 0.008 4.706 4.740 -0.069 0.000 0.265 124 N C 0.596 176.011 175.510 -0.158 0.000 1.184 124 N CA 0.492 53.186 53.050 -0.593 0.000 0.943 124 N CB 0.898 39.059 38.487 -0.543 0.000 1.080 124 N HN 0.532 nan 8.380 nan 0.000 0.477 128 Y N 1.575 121.921 120.300 0.077 0.000 2.458 128 Y HA 0.363 4.871 4.550 -0.069 0.000 0.256 128 Y C 1.786 177.729 175.900 0.072 0.000 1.159 128 Y CA 0.504 58.639 58.100 0.058 0.000 1.261 128 Y CB 1.156 39.629 38.460 0.021 0.000 1.119 128 Y HN 0.447 nan 8.280 nan 0.000 0.524 129 G N 0.698 109.676 108.800 0.297 0.000 2.550 129 G HA2 -0.347 3.572 3.960 -0.069 0.000 0.233 129 G HA3 -0.347 3.572 3.960 -0.069 0.000 0.233 129 G C -0.044 174.864 174.900 0.013 0.000 1.170 129 G CA 0.685 45.915 45.100 0.216 0.000 0.693 129 G HN 0.518 nan 8.290 nan 0.000 0.512 130 D N -1.974 118.244 120.400 -0.304 0.000 2.583 130 D HA 0.577 5.176 4.640 -0.069 0.000 0.248 130 D C 0.566 176.344 176.300 -0.871 0.000 1.209 130 D CA -0.347 53.172 54.000 -0.801 0.000 0.848 130 D CB 0.088 40.676 40.800 -0.353 0.000 1.431 130 D HN 0.239 nan 8.370 nan 0.000 0.436 131 F N 1.056 120.289 119.950 -1.196 0.000 2.134 131 F HA 0.075 4.564 4.527 -0.064 0.000 0.299 131 F C 2.140 177.750 175.800 -0.318 0.000 1.097 131 F CA 2.368 59.922 58.000 -0.744 0.000 1.264 131 F CB -0.352 38.294 39.000 -0.590 0.000 1.001 131 F HN 0.523 nan 8.300 nan 0.000 0.479 132 G N 0.390 109.106 108.800 -0.140 0.000 2.422 132 G HA2 -0.232 3.687 3.960 -0.069 0.000 0.218 132 G HA3 -0.232 3.687 3.960 -0.069 0.000 0.218 132 G C 1.778 176.556 174.900 -0.202 0.000 1.146 132 G CA 0.671 45.698 45.100 -0.121 0.000 0.769 132 G HN 0.206 nan 8.290 nan 0.000 0.547 133 K N 0.688 120.969 120.400 -0.198 0.000 2.103 133 K HA 0.143 4.421 4.320 -0.069 0.000 0.204 133 K C 2.920 179.362 176.600 -0.263 0.000 1.052 133 K CA 0.966 57.148 56.287 -0.175 0.000 0.945 133 K CB -0.499 31.952 32.500 -0.083 0.000 0.722 133 K HN 0.250 nan 8.250 nan 0.000 0.443 134 A N 1.578 124.248 122.820 -0.250 0.000 1.933 134 A HA -0.134 4.145 4.320 -0.069 0.000 0.218 134 A C 2.250 179.628 177.584 -0.343 0.000 1.175 134 A CA 1.921 53.826 52.037 -0.220 0.000 0.628 134 A CB -0.802 18.210 19.000 0.019 0.000 0.814 134 A HN 0.175 nan 8.150 nan 0.000 0.444 135 V N -2.552 117.089 119.914 -0.455 0.000 3.078 135 V HA -0.153 3.925 4.120 -0.069 0.000 0.265 135 V C 1.490 177.435 176.094 -0.249 0.000 1.122 135 V CA 1.857 63.929 62.300 -0.380 0.000 1.141 135 V CB -1.061 30.495 31.823 -0.444 0.000 0.735 135 V HN 0.636 nan 8.190 nan 0.000 0.498 136 Q N 0.208 119.850 119.800 -0.263 0.000 2.320 136 Q HA 0.217 4.515 4.340 -0.069 0.000 0.201 136 Q C -0.121 175.734 176.000 -0.242 0.000 0.910 136 Q CA 0.082 55.759 55.803 -0.209 0.000 0.946 136 Q CB 0.285 28.912 28.738 -0.185 0.000 1.062 136 Q HN 0.661 nan 8.270 nan 0.000 0.503 137 Q N 0.198 119.812 119.800 -0.311 0.000 2.365 137 Q HA 0.226 4.524 4.340 -0.069 0.000 0.269 137 Q C -2.031 173.881 176.000 -0.147 0.000 1.061 137 Q CA -2.269 53.338 55.803 -0.326 0.000 0.816 137 Q CB 1.398 29.679 28.738 -0.763 0.000 1.325 137 Q HN -0.103 nan 8.270 nan 0.000 0.446 138 P HA -0.104 nan 4.420 nan 0.000 0.226 138 P C -0.001 177.326 177.300 0.044 0.000 1.153 138 P CA 1.101 64.200 63.100 -0.001 0.000 0.777 138 P CB 0.398 32.108 31.700 0.017 0.000 0.794 139 D N -1.355 119.103 120.400 0.097 0.000 2.772 139 D HA 0.158 4.757 4.640 -0.069 0.000 0.272 139 D C 1.495 177.982 176.300 0.310 0.000 1.314 139 D CA -0.598 53.520 54.000 0.196 0.000 0.835 139 D CB -0.835 40.098 40.800 0.221 0.000 1.080 139 D HN -0.008 nan 8.370 nan 0.000 0.482 140 G N 0.158 109.061 108.800 0.173 0.000 2.430 140 G HA2 0.127 4.046 3.960 -0.069 0.000 0.216 140 G HA3 0.127 4.046 3.960 -0.069 0.000 0.216 140 G C 0.613 175.687 174.900 0.290 0.000 1.146 140 G CA 0.263 45.472 45.100 0.181 0.000 0.793 140 G HN 0.294 nan 8.290 nan 0.000 0.537 141 L N -0.161 121.206 121.223 0.241 0.000 2.354 141 L HA 0.736 5.035 4.340 -0.069 0.000 0.264 141 L C -0.688 176.222 176.870 0.067 0.000 1.008 141 L CA -1.132 53.853 54.840 0.242 0.000 0.819 141 L CB 2.443 44.535 42.059 0.056 0.000 1.339 141 L HN 0.045 nan 8.230 nan 0.000 0.420 142 A N 2.073 124.855 122.820 -0.063 0.000 2.335 142 A HA 0.738 5.017 4.320 -0.069 0.000 0.304 142 A C -1.028 176.403 177.584 -0.254 0.000 1.118 142 A CA -0.448 51.333 52.037 -0.428 0.000 0.757 142 A CB 1.511 19.971 19.000 -0.901 0.000 1.188 142 A HN 0.344 nan 8.150 nan 0.000 0.460 143 V N 3.396 122.995 119.914 -0.525 0.000 2.384 143 V HA 0.365 4.444 4.120 -0.069 0.000 0.287 143 V C -0.487 175.405 176.094 -0.336 0.000 1.020 143 V CA -0.535 61.459 62.300 -0.509 0.000 0.850 143 V CB 1.334 32.473 31.823 -1.140 0.000 0.987 143 V HN 0.803 nan 8.190 nan 0.000 0.436 144 L N 5.325 126.519 121.223 -0.048 0.000 2.261 144 L HA 0.773 5.071 4.340 -0.069 0.000 0.289 144 L C 0.580 177.522 176.870 0.120 0.000 1.059 144 L CA 0.388 55.236 54.840 0.013 0.000 0.816 144 L CB 0.666 42.758 42.059 0.055 0.000 1.191 144 L HN 0.707 nan 8.230 nan 0.000 0.431 145 G N 6.366 115.269 108.800 0.171 0.000 2.356 145 G HA2 0.649 4.567 3.960 -0.069 0.000 0.322 145 G HA3 0.649 4.567 3.960 -0.069 0.000 0.322 145 G C -0.937 173.922 174.900 -0.067 0.000 1.125 145 G CA -0.447 44.786 45.100 0.223 0.000 0.885 145 G HN 0.595 nan 8.290 nan 0.000 0.467 146 I N 1.544 122.047 120.570 -0.113 0.000 2.499 146 I HA 0.294 4.423 4.170 -0.069 0.000 0.288 146 I C -0.855 175.152 176.117 -0.183 0.000 1.048 146 I CA -0.664 60.535 61.300 -0.169 0.000 1.062 146 I CB 2.125 40.100 38.000 -0.041 0.000 1.238 146 I HN 0.243 nan 8.210 nan 0.000 0.426 147 F N 5.812 125.718 119.950 -0.072 0.000 2.418 147 F HA 0.372 4.857 4.527 -0.070 0.000 0.341 147 F C -0.017 175.712 175.800 -0.119 0.000 1.120 147 F CA -0.333 57.527 58.000 -0.233 0.000 1.232 147 F CB 0.569 39.019 39.000 -0.916 0.000 1.175 147 F HN 0.152 nan 8.300 nan 0.000 0.569 148 L N 3.300 124.660 121.223 0.229 0.000 2.333 148 L HA 0.426 4.725 4.340 -0.069 0.000 0.280 148 L C -0.277 176.749 176.870 0.261 0.000 1.004 148 L CA -0.730 54.236 54.840 0.211 0.000 0.820 148 L CB 1.622 43.815 42.059 0.223 0.000 1.247 148 L HN 0.584 nan 8.230 nan 0.000 0.416 149 K N 1.978 122.513 120.400 0.226 0.000 2.208 149 K HA 0.793 5.071 4.320 -0.069 0.000 0.247 149 K C -1.116 175.543 176.600 0.098 0.000 0.953 149 K CA -0.903 55.515 56.287 0.218 0.000 0.837 149 K CB 1.986 34.640 32.500 0.256 0.000 1.131 149 K HN 0.169 nan 8.250 nan 0.000 0.431 150 V N 1.936 121.885 119.914 0.059 0.000 2.432 150 V HA 0.463 4.542 4.120 -0.069 0.000 0.271 150 V C 0.525 176.627 176.094 0.013 0.000 1.046 150 V CA 0.640 62.948 62.300 0.012 0.000 0.945 150 V CB 0.293 32.112 31.823 -0.006 0.000 0.992 150 V HN 1.107 nan 8.190 nan 0.000 0.471 151 G N 3.608 112.410 108.800 0.004 0.000 3.218 151 G HA2 0.203 4.121 3.960 -0.069 0.000 0.143 151 G HA3 0.203 4.121 3.960 -0.069 0.000 0.143 151 G C -0.209 174.689 174.900 -0.002 0.000 1.220 151 G CA -0.142 44.962 45.100 0.005 0.000 1.382 151 G HN 0.524 nan 8.290 nan 0.000 0.682 152 S N 0.919 116.622 115.700 0.004 0.000 2.585 152 S HA 0.569 4.998 4.470 -0.069 0.000 0.273 152 S C 0.726 175.324 174.600 -0.003 0.000 1.339 152 S CA 0.207 58.407 58.200 0.001 0.000 1.028 152 S CB 1.193 64.397 63.200 0.008 0.000 0.906 152 S HN 1.155 nan 8.310 nan 0.000 0.528 153 A N 1.938 124.754 122.820 -0.006 0.000 2.445 153 A HA 0.354 4.632 4.320 -0.069 0.000 0.242 153 A C 0.218 177.808 177.584 0.010 0.000 1.075 153 A CA -0.124 51.907 52.037 -0.009 0.000 0.777 153 A CB 0.019 19.014 19.000 -0.009 0.000 1.013 153 A HN 0.582 nan 8.150 nan 0.000 0.493 154 K N 2.654 123.064 120.400 0.017 0.000 2.268 154 K HA 0.426 4.705 4.320 -0.069 0.000 0.276 154 K C -2.234 174.405 176.600 0.065 0.000 1.080 154 K CA -2.160 54.156 56.287 0.048 0.000 0.910 154 K CB 0.963 33.506 32.500 0.070 0.000 1.163 154 K HN 0.289 nan 8.250 nan 0.000 0.465 155 P HA -0.103 nan 4.420 nan 0.000 0.216 155 P C 0.872 178.233 177.300 0.102 0.000 1.150 155 P CA 1.083 64.221 63.100 0.063 0.000 0.837 155 P CB 0.273 31.998 31.700 0.042 0.000 0.786 156 G N -0.719 108.148 108.800 0.112 0.000 2.559 156 G HA2 -0.175 3.743 3.960 -0.069 0.000 0.216 156 G HA3 -0.175 3.743 3.960 -0.069 0.000 0.216 156 G C 1.273 176.374 174.900 0.335 0.000 1.126 156 G CA 0.144 45.337 45.100 0.155 0.000 0.778 156 G HN 0.236 nan 8.290 nan 0.000 0.543 157 L N -0.291 121.104 121.223 0.286 0.000 2.446 157 L HA 0.285 4.584 4.340 -0.069 0.000 0.219 157 L C 2.492 179.528 176.870 0.276 0.000 1.116 157 L CA 1.015 56.056 54.840 0.335 0.000 0.844 157 L CB 0.039 42.228 42.059 0.217 0.000 0.970 157 L HN 0.176 nan 8.230 nan 0.000 0.457 158 Q N -0.051 119.874 119.800 0.209 0.000 2.124 158 Q HA -0.194 4.104 4.340 -0.069 0.000 0.202 158 Q C 2.027 178.134 176.000 0.179 0.000 0.977 158 Q CA 1.615 57.504 55.803 0.144 0.000 0.850 158 Q CB -0.058 28.737 28.738 0.096 0.000 0.901 158 Q HN 0.245 nan 8.270 nan 0.000 0.429 159 K N -0.553 120.016 120.400 0.282 0.000 2.152 159 K HA -0.082 4.196 4.320 -0.069 0.000 0.206 159 K C 2.001 178.821 176.600 0.367 0.000 1.048 159 K CA 1.179 57.657 56.287 0.319 0.000 0.933 159 K CB -0.464 32.275 32.500 0.398 0.000 0.721 159 K HN 0.174 nan 8.250 nan 0.000 0.447 160 V N 0.882 120.982 119.914 0.311 0.000 2.270 160 V HA -0.195 3.883 4.120 -0.069 0.000 0.245 160 V C 2.513 178.535 176.094 -0.120 0.000 1.043 160 V CA 1.321 63.625 62.300 0.007 0.000 1.014 160 V CB -0.466 31.397 31.823 0.067 0.000 0.645 160 V HN -0.041 nan 8.190 nan 0.000 0.447 161 V N 0.358 120.276 119.914 0.006 0.000 2.324 161 V HA -0.296 3.783 4.120 -0.069 0.000 0.250 161 V C 2.195 178.249 176.094 -0.067 0.000 1.060 161 V CA 2.317 64.599 62.300 -0.030 0.000 1.042 161 V CB -0.684 31.143 31.823 0.006 0.000 0.650 161 V HN 0.581 nan 8.190 nan 0.000 0.450 162 D N -0.865 119.529 120.400 -0.010 0.000 2.312 162 D HA -0.060 4.538 4.640 -0.069 0.000 0.211 162 D C 1.853 178.135 176.300 -0.030 0.000 0.964 162 D CA 0.803 54.799 54.000 -0.008 0.000 0.877 162 D CB 0.315 41.134 40.800 0.031 0.000 0.924 162 D HN 0.369 nan 8.370 nan 0.000 0.515 163 V N 0.589 120.468 119.914 -0.059 0.000 3.406 163 V HA 0.006 4.084 4.120 -0.069 0.000 0.263 163 V C 2.067 178.039 176.094 -0.204 0.000 1.172 163 V CA 0.338 62.582 62.300 -0.093 0.000 1.140 163 V CB -0.098 31.697 31.823 -0.046 0.000 0.784 163 V HN 0.127 nan 8.190 nan 0.000 0.467 164 L N 0.834 121.897 121.223 -0.267 0.000 2.131 164 L HA -0.141 4.157 4.340 -0.069 0.000 0.210 164 L C 2.445 179.200 176.870 -0.192 0.000 1.092 164 L CA 1.989 56.635 54.840 -0.323 0.000 0.759 164 L CB -0.795 41.039 42.059 -0.375 0.000 0.903 164 L HN 0.541 nan 8.230 nan 0.000 0.435 165 D N -0.772 119.552 120.400 -0.128 0.000 2.263 165 D HA -0.158 4.440 4.640 -0.069 0.000 0.208 165 D C 1.728 177.982 176.300 -0.076 0.000 0.971 165 D CA 1.221 55.171 54.000 -0.084 0.000 0.867 165 D CB 0.041 40.806 40.800 -0.058 0.000 0.929 165 D HN 0.224 nan 8.370 nan 0.000 0.492 166 S N 0.114 115.760 115.700 -0.089 0.000 2.496 166 S HA 0.089 4.518 4.470 -0.069 0.000 0.224 166 S C 1.617 176.167 174.600 -0.083 0.000 0.996 166 S CA 0.108 58.264 58.200 -0.073 0.000 0.927 166 S CB -0.049 63.113 63.200 -0.063 0.000 0.774 166 S HN 0.558 nan 8.310 nan 0.000 0.524 167 I N -1.257 119.244 120.570 -0.116 0.000 3.283 167 I HA 0.463 4.591 4.170 -0.069 0.000 0.342 167 I C 0.976 177.040 176.117 -0.090 0.000 1.510 167 I CA -0.425 60.809 61.300 -0.109 0.000 1.006 167 I CB 0.331 38.243 38.000 -0.148 0.000 1.596 167 I HN -0.125 nan 8.210 nan 0.000 0.509 168 K N 1.686 122.044 120.400 -0.071 0.000 2.103 168 K HA -0.064 4.215 4.320 -0.069 0.000 0.207 168 K C 0.711 177.292 176.600 -0.031 0.000 1.048 168 K CA 1.868 58.124 56.287 -0.052 0.000 0.930 168 K CB 0.088 32.564 32.500 -0.040 0.000 0.716 168 K HN 0.708 nan 8.250 nan 0.000 0.444 169 T N -1.581 112.955 114.554 -0.029 0.000 2.932 169 T HA 0.239 4.548 4.350 -0.069 0.000 0.289 169 T C -0.684 174.002 174.700 -0.023 0.000 1.039 169 T CA -1.111 60.978 62.100 -0.018 0.000 1.024 169 T CB 1.880 70.739 68.868 -0.016 0.000 1.090 169 T HN 0.082 nan 8.240 nan 0.000 0.496 170 K N 0.322 120.709 120.400 -0.022 0.000 2.491 170 K HA 0.283 4.561 4.320 -0.069 0.000 0.279 170 K C 1.399 177.968 176.600 -0.051 0.000 1.026 170 K CA 1.359 57.619 56.287 -0.044 0.000 1.070 170 K CB -0.737 31.723 32.500 -0.068 0.000 0.887 170 K HN 1.153 nan 8.250 nan 0.000 0.481 171 G N 3.006 111.774 108.800 -0.053 0.000 2.195 171 G HA2 -0.202 3.716 3.960 -0.069 0.000 0.246 171 G HA3 -0.202 3.716 3.960 -0.069 0.000 0.246 171 G C -0.311 174.563 174.900 -0.043 0.000 0.984 171 G CA -0.107 44.963 45.100 -0.050 0.000 0.633 171 G HN 0.545 nan 8.290 nan 0.000 0.525 172 K N 1.400 121.774 120.400 -0.042 0.000 2.249 172 K HA 0.609 4.887 4.320 -0.069 0.000 0.280 172 K C 0.512 177.080 176.600 -0.053 0.000 1.033 172 K CA 0.542 56.802 56.287 -0.045 0.000 0.946 172 K CB 1.536 34.008 32.500 -0.047 0.000 1.005 172 K HN 0.745 nan 8.250 nan 0.000 0.469 173 S N -0.020 115.648 115.700 -0.053 0.000 2.632 173 S HA 0.885 5.314 4.470 -0.069 0.000 0.289 173 S C -1.081 173.485 174.600 -0.057 0.000 1.115 173 S CA -0.940 57.223 58.200 -0.062 0.000 0.889 173 S CB 2.230 65.398 63.200 -0.053 0.000 1.116 173 S HN 0.610 nan 8.310 nan 0.000 0.486 174 A N 0.636 123.420 122.820 -0.060 0.000 2.572 174 A HA 0.647 4.926 4.320 -0.069 0.000 0.295 174 A C -0.918 176.673 177.584 0.011 0.000 1.072 174 A CA -0.695 51.325 52.037 -0.028 0.000 0.691 174 A CB 1.206 20.185 19.000 -0.034 0.000 1.291 174 A HN 0.922 nan 8.150 nan 0.000 0.404 175 D N 0.088 120.506 120.400 0.031 0.000 2.525 175 D HA 0.110 4.709 4.640 -0.069 0.000 0.235 175 D C -1.189 175.205 176.300 0.158 0.000 1.137 175 D CA 1.101 55.133 54.000 0.053 0.000 0.868 175 D CB 0.238 41.052 40.800 0.024 0.000 1.180 175 D HN 0.348 nan 8.370 nan 0.000 0.465 176 F N 2.753 122.647 119.950 -0.093 0.000 2.577 176 F HA 0.082 4.575 4.527 -0.057 0.000 0.359 176 F C -0.096 175.656 175.800 -0.079 0.000 1.535 176 F CA -0.470 57.470 58.000 -0.100 0.000 1.093 176 F CB 0.311 39.208 39.000 -0.172 0.000 1.613 176 F HN 0.148 nan 8.300 nan 0.000 0.558 177 T N -1.683 112.787 114.554 -0.141 0.000 2.882 177 T HA 0.252 4.561 4.350 -0.069 0.000 0.287 177 T C 0.649 175.252 174.700 -0.162 0.000 1.014 177 T CA -0.320 61.707 62.100 -0.123 0.000 1.049 177 T CB 1.041 69.871 68.868 -0.064 0.000 1.001 177 T HN 0.395 nan 8.240 nan 0.000 0.525 178 N N -0.761 117.891 118.700 -0.079 0.000 2.747 178 N HA -0.179 4.519 4.740 -0.069 0.000 0.249 178 N C -0.840 174.642 175.510 -0.046 0.000 1.107 178 N CA 0.414 53.434 53.050 -0.050 0.000 0.707 178 N CB -1.559 36.894 38.487 -0.057 0.000 1.054 178 N HN 0.730 nan 8.380 nan 0.000 0.555 179 F N 1.931 121.771 119.950 -0.184 0.000 2.404 179 F HA 0.307 4.798 4.527 -0.061 0.000 0.345 179 F C 0.398 176.277 175.800 0.131 0.000 1.110 179 F CA -0.806 57.139 58.000 -0.092 0.000 1.130 179 F CB 0.808 39.730 39.000 -0.130 0.000 1.129 179 F HN -0.126 nan 8.300 nan 0.000 0.500 180 D N 8.472 128.454 120.400 -0.696 0.000 2.412 180 D HA 0.267 4.865 4.640 -0.069 0.000 0.224 180 D C -1.809 174.186 176.300 -0.508 0.000 1.093 180 D CA -2.377 51.394 54.000 -0.381 0.000 0.850 180 D CB 1.645 42.296 40.800 -0.249 0.000 1.046 180 D HN 0.295 nan 8.370 nan 0.000 0.507 181 P HA -0.037 nan 4.420 nan 0.000 0.230 181 P C 1.070 178.431 177.300 0.101 0.000 1.158 181 P CA 0.277 63.436 63.100 0.100 0.000 0.769 181 P CB 0.453 32.190 31.700 0.060 0.000 0.807 182 R N -0.039 120.527 120.500 0.109 0.000 2.159 182 R HA -0.041 4.257 4.340 -0.069 0.000 0.237 182 R C 2.435 178.754 176.300 0.031 0.000 1.131 182 R CA 1.380 57.545 56.100 0.108 0.000 0.982 182 R CB -1.068 29.273 30.300 0.069 0.000 0.868 182 R HN 0.238 nan 8.270 nan 0.000 0.453 183 G N 0.221 109.004 108.800 -0.029 0.000 2.776 183 G HA2 -0.100 3.818 3.960 -0.069 0.000 0.209 183 G HA3 -0.100 3.818 3.960 -0.069 0.000 0.209 183 G C 1.120 176.057 174.900 0.062 0.000 1.145 183 G CA 0.146 45.241 45.100 -0.008 0.000 0.791 183 G HN 0.185 nan 8.290 nan 0.000 0.530 184 L N -0.108 121.162 121.223 0.077 0.000 2.693 184 L HA 0.386 4.685 4.340 -0.069 0.000 0.235 184 L C 0.538 177.446 176.870 0.062 0.000 1.127 184 L CA -0.226 54.672 54.840 0.097 0.000 0.914 184 L CB 0.128 42.222 42.059 0.058 0.000 1.193 184 L HN 0.061 nan 8.230 nan 0.000 0.502 185 L N 1.290 122.541 121.223 0.046 0.000 2.399 185 L HA 0.356 4.655 4.340 -0.069 0.000 0.266 185 L C -1.904 174.975 176.870 0.015 0.000 1.114 185 L CA -1.776 53.078 54.840 0.022 0.000 0.804 185 L CB 0.450 42.511 42.059 0.003 0.000 1.146 185 L HN -0.161 nan 8.230 nan 0.000 0.451 186 P HA 0.170 nan 4.420 nan 0.000 0.282 186 P C -0.089 177.199 177.300 -0.021 0.000 1.287 186 P CA -0.461 62.637 63.100 -0.004 0.000 0.792 186 P CB 1.001 32.696 31.700 -0.009 0.000 1.163 187 E N -0.661 119.524 120.200 -0.025 0.000 2.047 187 E HA -0.061 4.247 4.350 -0.069 0.000 0.191 187 E C 0.842 177.413 176.600 -0.049 0.000 0.987 187 E CA 1.058 57.438 56.400 -0.034 0.000 0.799 187 E CB -0.215 29.466 29.700 -0.033 0.000 0.752 187 E HN 0.320 nan 8.360 nan 0.000 0.449 188 S N -0.132 115.529 115.700 -0.065 0.000 2.554 188 S HA 0.226 4.654 4.470 -0.069 0.000 0.278 188 S C 0.414 174.966 174.600 -0.080 0.000 1.242 188 S CA -0.525 57.623 58.200 -0.087 0.000 1.051 188 S CB 0.642 63.760 63.200 -0.137 0.000 0.986 188 S HN 0.148 nan 8.310 nan 0.000 0.502 189 L N 2.863 124.049 121.223 -0.061 0.000 2.741 189 L HA 0.296 4.594 4.340 -0.069 0.000 0.237 189 L C -0.203 176.696 176.870 0.049 0.000 1.178 189 L CA -0.312 54.518 54.840 -0.016 0.000 0.973 189 L CB -0.109 41.942 42.059 -0.013 0.000 1.255 189 L HN 0.528 nan 8.230 nan 0.000 0.498 190 D N 1.312 121.654 120.400 -0.096 0.000 2.488 190 D HA 0.168 4.766 4.640 -0.069 0.000 0.238 190 D C -0.429 175.770 176.300 -0.167 0.000 1.138 190 D CA 0.796 54.669 54.000 -0.211 0.000 0.873 190 D CB 0.524 40.969 40.800 -0.591 0.000 1.183 190 D HN 0.141 nan 8.370 nan 0.000 0.458 191 Y N -1.117 119.125 120.300 -0.097 0.000 2.625 191 Y HA 0.619 5.128 4.550 -0.069 0.000 0.338 191 Y C -1.345 174.547 175.900 -0.014 0.000 1.123 191 Y CA -1.486 56.562 58.100 -0.087 0.000 1.046 191 Y CB 0.985 39.441 38.460 -0.007 0.000 1.299 191 Y HN 0.231 nan 8.280 nan 0.000 0.464 192 W N 0.895 122.457 121.300 0.438 0.000 2.578 192 W HA 0.638 5.256 4.660 -0.070 0.000 0.346 192 W C -0.660 176.119 176.519 0.433 0.000 1.075 192 W CA -0.738 56.812 57.345 0.342 0.000 1.233 192 W CB 2.257 31.884 29.460 0.278 0.000 1.358 192 W HN 0.718 nan 8.180 nan 0.000 0.574 193 T N 2.144 117.062 114.554 0.606 0.000 2.933 193 T HA 0.640 4.948 4.350 -0.069 0.000 0.305 193 T C -1.721 173.243 174.700 0.441 0.000 1.092 193 T CA -0.245 62.125 62.100 0.450 0.000 1.008 193 T CB 1.340 70.421 68.868 0.355 0.000 1.102 193 T HN 0.334 nan 8.240 nan 0.000 0.469 194 Y N 1.845 122.287 120.300 0.236 0.000 2.641 194 Y HA 0.765 5.273 4.550 -0.070 0.000 0.333 194 Y C -3.274 172.759 175.900 0.222 0.000 1.174 194 Y CA -2.533 55.683 58.100 0.194 0.000 1.057 194 Y CB 0.642 39.203 38.460 0.168 0.000 1.322 194 Y HN 0.398 nan 8.280 nan 0.000 0.457 195 P HA 0.505 nan 4.420 nan 0.000 0.287 195 P C -0.445 176.947 177.300 0.152 0.000 1.281 195 P CA 0.430 63.568 63.100 0.064 0.000 0.781 195 P CB 1.851 33.621 31.700 0.118 0.000 0.903 196 G N 1.778 110.660 108.800 0.137 0.000 3.039 196 G HA2 0.643 4.562 3.960 -0.069 0.000 0.202 196 G HA3 0.643 4.562 3.960 -0.069 0.000 0.202 196 G C -1.017 174.059 174.900 0.293 0.000 1.151 196 G CA -0.352 44.945 45.100 0.329 0.000 0.836 196 G HN 0.656 nan 8.290 nan 0.000 0.598 197 S N -1.312 114.641 115.700 0.422 0.000 2.651 197 S HA 0.696 5.125 4.470 -0.069 0.000 0.279 197 S C -0.489 174.336 174.600 0.376 0.000 1.148 197 S CA -0.758 57.609 58.200 0.279 0.000 0.837 197 S CB 1.095 64.406 63.200 0.184 0.000 1.138 197 S HN 0.670 nan 8.310 nan 0.000 0.478 198 L N 1.698 123.040 121.223 0.197 0.000 2.514 198 L HA 0.201 4.499 4.340 -0.069 0.000 0.280 198 L C 1.801 178.786 176.870 0.193 0.000 1.223 198 L CA 0.182 55.139 54.840 0.195 0.000 0.864 198 L CB 0.280 42.367 42.059 0.045 0.000 1.118 198 L HN 1.087 nan 8.230 nan 0.000 0.494 199 T N -3.293 111.418 114.554 0.262 0.000 3.107 199 T HA 0.067 4.376 4.350 -0.069 0.000 0.249 199 T C 0.574 175.361 174.700 0.144 0.000 1.096 199 T CA 0.173 62.406 62.100 0.222 0.000 1.012 199 T CB -0.238 68.774 68.868 0.240 0.000 0.977 199 T HN 0.754 nan 8.240 nan 0.000 0.527 200 T N -1.140 113.336 114.554 -0.131 0.000 2.916 200 T HA 0.641 4.949 4.350 -0.069 0.000 0.292 200 T C -3.367 170.672 174.700 -1.102 0.000 1.055 200 T CA -2.515 59.114 62.100 -0.785 0.000 1.009 200 T CB 1.647 70.116 68.868 -0.666 0.000 1.118 200 T HN -0.234 nan 8.240 nan 0.000 0.497 201 P HA 0.103 nan 4.420 nan 0.000 0.263 201 P C -1.737 174.888 177.300 -1.124 0.000 1.175 201 P CA -0.889 61.033 63.100 -1.963 0.000 0.761 201 P CB 0.069 29.895 31.700 -3.124 0.000 0.794 202 P HA 0.070 nan 4.420 nan 0.000 0.249 202 P C 0.261 177.318 177.300 -0.405 0.000 1.241 202 P CA 0.262 62.974 63.100 -0.646 0.000 0.781 202 P CB -0.026 31.579 31.700 -0.157 0.000 1.088 203 L N -2.868 118.123 121.223 -0.387 0.000 4.040 203 L HA -0.205 4.093 4.340 -0.069 0.000 0.410 203 L C 0.303 177.143 176.870 -0.051 0.000 1.187 203 L CA 0.042 54.774 54.840 -0.181 0.000 0.956 203 L CB -2.263 39.706 42.059 -0.150 0.000 2.022 203 L HN 0.077 nan 8.230 nan 0.000 0.897 204 L N 0.752 121.942 121.223 -0.056 0.000 2.485 204 L HA 0.031 4.329 4.340 -0.069 0.000 0.275 204 L C 1.260 178.136 176.870 0.009 0.000 1.207 204 L CA 0.400 55.225 54.840 -0.024 0.000 0.855 204 L CB 0.253 42.281 42.059 -0.053 0.000 1.114 204 L HN 0.136 nan 8.230 nan 0.000 0.485 205 E N 2.454 122.665 120.200 0.017 0.000 2.122 205 E HA 0.071 4.379 4.350 -0.069 0.000 0.288 205 E C 0.189 176.800 176.600 0.018 0.000 1.260 205 E CA -0.227 56.199 56.400 0.043 0.000 1.344 205 E CB 0.083 29.815 29.700 0.053 0.000 1.337 205 E HN 0.728 nan 8.360 nan 0.000 0.484 206 C N -1.379 117.922 119.300 0.001 0.000 3.512 206 C HA 0.401 4.820 4.460 -0.069 0.000 0.276 206 C C 0.373 175.342 174.990 -0.035 0.000 1.592 206 C CA -0.627 58.372 59.018 -0.031 0.000 1.803 206 C CB -0.866 26.823 27.740 -0.084 0.000 2.996 206 C HN 0.126 nan 8.230 nan 0.000 0.590 207 V N 2.232 122.116 119.914 -0.051 0.000 2.417 207 V HA 0.447 4.526 4.120 -0.069 0.000 0.291 207 V C 0.107 176.068 176.094 -0.220 0.000 1.024 207 V CA 0.329 62.507 62.300 -0.203 0.000 0.861 207 V CB 1.748 33.334 31.823 -0.395 0.000 0.985 207 V HN 0.435 nan 8.190 nan 0.000 0.436 208 T N 4.698 119.090 114.554 -0.271 0.000 2.723 208 T HA 0.263 4.572 4.350 -0.069 0.000 0.297 208 T C -0.465 173.977 174.700 -0.429 0.000 0.925 208 T CA 0.012 61.950 62.100 -0.271 0.000 1.030 208 T CB 0.025 68.751 68.868 -0.237 0.000 0.905 208 T HN 0.560 nan 8.240 nan 0.000 0.502 209 W N 3.617 124.689 121.300 -0.379 0.000 2.316 209 W HA 0.550 5.166 4.660 -0.073 0.000 0.311 209 W C 0.010 176.389 176.519 -0.233 0.000 1.217 209 W CA -0.730 56.396 57.345 -0.366 0.000 1.199 209 W CB 0.530 29.613 29.460 -0.628 0.000 1.202 209 W HN 0.460 nan 8.180 nan 0.000 0.528 210 I N 4.653 125.253 120.570 0.049 0.000 2.448 210 I HA 0.214 4.342 4.170 -0.069 0.000 0.281 210 I C -0.872 175.313 176.117 0.114 0.000 1.027 210 I CA -0.867 60.437 61.300 0.007 0.000 1.111 210 I CB 1.014 38.841 38.000 -0.289 0.000 1.236 210 I HN -0.088 nan 8.210 nan 0.000 0.452 211 V N 6.941 127.000 119.914 0.242 0.000 2.357 211 V HA 0.380 4.459 4.120 -0.069 0.000 0.284 211 V C 0.336 176.582 176.094 0.254 0.000 1.018 211 V CA -0.616 61.790 62.300 0.177 0.000 0.841 211 V CB 1.692 33.592 31.823 0.128 0.000 0.991 211 V HN 0.498 nan 8.190 nan 0.000 0.437 212 L N 4.326 125.597 121.223 0.080 0.000 2.416 212 L HA 0.255 4.554 4.340 -0.069 0.000 0.272 212 L C 1.698 178.610 176.870 0.071 0.000 1.161 212 L CA 0.019 54.885 54.840 0.042 0.000 0.845 212 L CB 0.509 42.559 42.059 -0.016 0.000 1.119 212 L HN 0.713 nan 8.230 nan 0.000 0.464 213 K N 2.350 122.634 120.400 -0.194 0.000 2.097 213 K HA -0.088 4.191 4.320 -0.069 0.000 0.205 213 K C 0.679 177.276 176.600 -0.005 0.000 1.050 213 K CA 0.916 57.033 56.287 -0.283 0.000 0.938 213 K CB 0.246 32.196 32.500 -0.917 0.000 0.718 213 K HN 0.618 nan 8.250 nan 0.000 0.442 214 E N 2.004 122.162 120.200 -0.070 0.000 2.152 214 E HA 0.155 4.463 4.350 -0.069 0.000 0.285 214 E C -2.437 174.187 176.600 0.040 0.000 1.043 214 E CA -2.634 53.755 56.400 -0.018 0.000 0.839 214 E CB 1.076 30.738 29.700 -0.065 0.000 1.069 214 E HN 0.083 nan 8.360 nan 0.000 0.399 215 P HA 0.142 nan 4.420 nan 0.000 0.276 215 P C -0.464 176.871 177.300 0.058 0.000 1.244 215 P CA -0.225 62.903 63.100 0.048 0.000 0.801 215 P CB 0.506 32.217 31.700 0.019 0.000 1.006 216 I N -2.367 118.244 120.570 0.069 0.000 2.566 216 I HA 0.572 4.700 4.170 -0.069 0.000 0.303 216 I C 0.053 176.220 176.117 0.083 0.000 0.983 216 I CA -0.608 60.736 61.300 0.072 0.000 1.235 216 I CB 1.667 39.717 38.000 0.083 0.000 1.386 216 I HN 0.119 nan 8.210 nan 0.000 0.494 217 S N 4.294 120.033 115.700 0.065 0.000 2.480 217 S HA 0.683 5.112 4.470 -0.069 0.000 0.286 217 S C -0.410 174.209 174.600 0.031 0.000 1.180 217 S CA -0.550 57.682 58.200 0.053 0.000 1.075 217 S CB 0.963 64.188 63.200 0.041 0.000 0.996 217 S HN 0.747 nan 8.310 nan 0.000 0.487 218 V N 2.691 122.608 119.914 0.006 0.000 3.001 218 V HA 0.897 4.976 4.120 -0.069 0.000 0.314 218 V C 0.062 176.118 176.094 -0.064 0.000 1.099 218 V CA -0.831 61.441 62.300 -0.047 0.000 0.989 218 V CB 1.404 33.154 31.823 -0.121 0.000 1.040 218 V HN 0.951 nan 8.190 nan 0.000 0.434 219 S N 1.124 116.774 115.700 -0.084 0.000 2.632 219 S HA 0.307 4.736 4.470 -0.069 0.000 0.267 219 S C 1.340 175.877 174.600 -0.105 0.000 1.276 219 S CA 0.375 58.532 58.200 -0.073 0.000 0.998 219 S CB 1.248 64.413 63.200 -0.058 0.000 0.953 219 S HN 1.397 nan 8.310 nan 0.000 0.547 220 S N 0.694 116.349 115.700 -0.075 0.000 2.383 220 S HA -0.169 4.260 4.470 -0.069 0.000 0.229 220 S C 1.554 176.094 174.600 -0.100 0.000 1.030 220 S CA 1.846 60.000 58.200 -0.077 0.000 1.002 220 S CB -0.803 62.371 63.200 -0.044 0.000 0.829 220 S HN 0.802 nan 8.310 nan 0.000 0.467 221 E N 0.965 121.111 120.200 -0.089 0.000 2.106 221 E HA -0.095 4.213 4.350 -0.069 0.000 0.192 221 E C 2.372 178.889 176.600 -0.138 0.000 0.984 221 E CA 1.191 57.537 56.400 -0.089 0.000 0.806 221 E CB -0.213 29.450 29.700 -0.062 0.000 0.750 221 E HN 0.624 nan 8.360 nan 0.000 0.458 222 Q N -0.071 119.619 119.800 -0.183 0.000 2.050 222 Q HA -0.118 4.181 4.340 -0.069 0.000 0.202 222 Q C 2.348 178.032 176.000 -0.526 0.000 0.980 222 Q CA 1.424 57.054 55.803 -0.289 0.000 0.840 222 Q CB -0.238 28.330 28.738 -0.282 0.000 0.898 222 Q HN 0.209 nan 8.270 nan 0.000 0.424 223 V N 1.102 120.692 119.914 -0.540 0.000 2.548 223 V HA -0.187 3.891 4.120 -0.069 0.000 0.249 223 V C 2.079 177.972 176.094 -0.334 0.000 1.055 223 V CA 1.110 63.014 62.300 -0.659 0.000 1.065 223 V CB -0.285 31.284 31.823 -0.423 0.000 0.681 223 V HN 0.401 nan 8.190 nan 0.000 0.462 224 L N 0.021 121.130 121.223 -0.190 0.000 2.043 224 L HA -0.244 4.054 4.340 -0.069 0.000 0.212 224 L C 2.554 179.384 176.870 -0.068 0.000 1.075 224 L CA 2.174 56.963 54.840 -0.085 0.000 0.752 224 L CB -0.426 41.596 42.059 -0.061 0.000 0.891 224 L HN 0.272 nan 8.230 nan 0.000 0.432 225 K N -0.988 119.352 120.400 -0.100 0.000 2.155 225 K HA -0.108 4.171 4.320 -0.069 0.000 0.203 225 K C 1.961 178.561 176.600 0.001 0.000 1.052 225 K CA 1.008 57.265 56.287 -0.051 0.000 0.948 225 K CB -0.186 32.279 32.500 -0.059 0.000 0.728 225 K HN 0.189 nan 8.250 nan 0.000 0.448 226 F N 1.726 121.445 119.950 -0.385 0.000 2.120 226 F HA -0.158 4.335 4.527 -0.056 0.000 0.300 226 F C 1.990 177.613 175.800 -0.295 0.000 1.095 226 F CA 1.300 58.912 58.000 -0.647 0.000 1.249 226 F CB -0.552 37.625 39.000 -1.371 0.000 0.995 226 F HN -0.042 nan 8.300 nan 0.000 0.480 227 R N 0.011 120.560 120.500 0.081 0.000 2.316 227 R HA -0.060 4.238 4.340 -0.069 0.000 0.202 227 R C 1.658 178.041 176.300 0.138 0.000 1.029 227 R CA 0.487 56.731 56.100 0.241 0.000 1.018 227 R CB -0.199 30.218 30.300 0.196 0.000 0.888 227 R HN 0.284 nan 8.270 nan 0.000 0.471 228 K N 0.300 120.741 120.400 0.068 0.000 2.400 228 K HA 0.113 4.391 4.320 -0.069 0.000 0.194 228 K C 0.459 177.070 176.600 0.019 0.000 1.033 228 K CA 0.057 56.363 56.287 0.031 0.000 1.021 228 K CB 0.253 32.754 32.500 0.001 0.000 0.808 228 K HN 0.062 nan 8.250 nan 0.000 0.505 229 L N 1.326 122.573 121.223 0.040 0.000 2.479 229 L HA -0.007 4.292 4.340 -0.069 0.000 0.270 229 L C 0.128 176.985 176.870 -0.023 0.000 1.236 229 L CA 0.254 55.108 54.840 0.023 0.000 0.823 229 L CB 0.250 42.371 42.059 0.104 0.000 1.098 229 L HN 0.157 nan 8.230 nan 0.000 0.500 230 N N -0.366 118.309 118.700 -0.042 0.000 2.284 230 N HA 0.254 4.952 4.740 -0.069 0.000 0.300 230 N C -0.040 175.441 175.510 -0.048 0.000 1.047 230 N CA -0.705 52.312 53.050 -0.055 0.000 0.821 230 N CB 1.640 40.127 38.487 0.001 0.000 1.337 230 N HN 0.351 nan 8.380 nan 0.000 0.482 231 F N 0.635 120.601 119.950 0.026 0.000 2.206 231 F HA -0.065 4.398 4.527 -0.107 0.000 0.298 231 F C 1.656 177.418 175.800 -0.065 0.000 1.090 231 F CA 0.390 58.374 58.000 -0.027 0.000 1.323 231 F CB -0.287 38.706 39.000 -0.011 0.000 1.028 231 F HN 0.493 nan 8.300 nan 0.000 0.492 232 N N 0.819 119.614 118.700 0.157 0.000 2.424 232 N HA 0.163 4.862 4.740 -0.069 0.000 0.257 232 N C 0.483 176.005 175.510 0.019 0.000 1.250 232 N CA 0.275 53.363 53.050 0.064 0.000 0.946 232 N CB 0.695 39.218 38.487 0.060 0.000 1.175 232 N HN 0.100 nan 8.380 nan 0.000 0.477 233 G N -0.634 108.162 108.800 -0.007 0.000 2.537 233 G HA2 0.089 4.008 3.960 -0.069 0.000 0.273 233 G HA3 0.089 4.008 3.960 -0.069 0.000 0.273 233 G C -0.302 174.592 174.900 -0.009 0.000 1.189 233 G CA -0.552 44.537 45.100 -0.018 0.000 0.881 233 G HN 0.759 nan 8.290 nan 0.000 0.535 234 E N -0.535 119.657 120.200 -0.014 0.000 2.452 234 E HA 0.296 4.604 4.350 -0.069 0.000 0.261 234 E C 1.373 177.968 176.600 -0.008 0.000 0.987 234 E CA 0.953 57.347 56.400 -0.011 0.000 0.926 234 E CB 0.052 29.743 29.700 -0.015 0.000 0.934 234 E HN 1.060 nan 8.360 nan 0.000 0.452 235 G N 3.413 112.211 108.800 -0.004 0.000 2.179 235 G HA2 -0.293 3.626 3.960 -0.069 0.000 0.260 235 G HA3 -0.293 3.626 3.960 -0.069 0.000 0.260 235 G C -0.100 174.800 174.900 0.000 0.000 0.977 235 G CA 0.528 45.627 45.100 -0.003 0.000 0.641 235 G HN 0.589 nan 8.290 nan 0.000 0.533 236 E N 0.542 120.744 120.200 0.003 0.000 2.222 236 E HA 0.505 4.814 4.350 -0.069 0.000 0.267 236 E C -2.432 174.177 176.600 0.016 0.000 0.963 236 E CA -2.209 54.196 56.400 0.008 0.000 0.837 236 E CB 1.195 30.899 29.700 0.007 0.000 1.183 236 E HN 0.078 nan 8.360 nan 0.000 0.403 237 P HA -0.078 nan 4.420 nan 0.000 0.264 237 P C -0.806 176.519 177.300 0.040 0.000 1.183 237 P CA 0.277 63.393 63.100 0.028 0.000 0.763 237 P CB 0.384 32.102 31.700 0.029 0.000 0.807 238 E N 2.519 122.743 120.200 0.041 0.000 2.324 238 E HA 0.024 4.332 4.350 -0.069 0.000 0.271 238 E C -0.573 176.072 176.600 0.075 0.000 1.028 238 E CA -0.031 56.399 56.400 0.050 0.000 0.890 238 E CB 0.250 29.973 29.700 0.038 0.000 1.004 238 E HN 0.354 nan 8.360 nan 0.000 0.431 239 E N 4.852 125.115 120.200 0.105 0.000 2.186 239 E HA 0.218 4.526 4.350 -0.069 0.000 0.255 239 E C -0.621 176.059 176.600 0.133 0.000 0.881 239 E CA -0.484 56.019 56.400 0.171 0.000 0.752 239 E CB 1.248 31.111 29.700 0.271 0.000 1.176 239 E HN 0.489 nan 8.360 nan 0.000 0.421 240 L N 3.113 124.387 121.223 0.084 0.000 2.490 240 L HA 0.113 4.411 4.340 -0.069 0.000 0.274 240 L C 0.664 177.383 176.870 -0.251 0.000 1.201 240 L CA 0.275 55.106 54.840 -0.014 0.000 0.869 240 L CB 0.244 42.332 42.059 0.048 0.000 1.123 240 L HN 0.544 nan 8.230 nan 0.000 0.484 241 M N 6.263 125.571 119.600 -0.486 0.000 2.618 241 M HA 0.312 4.750 4.480 -0.069 0.000 0.322 241 M C -0.764 175.312 176.300 -0.374 0.000 1.471 241 M CA -0.277 54.358 55.300 -1.109 0.000 1.450 241 M CB -0.160 32.057 32.600 -0.638 0.000 1.444 241 M HN 0.462 nan 8.290 nan 0.000 0.471 242 V N 0.861 120.588 119.914 -0.311 0.000 3.114 242 V HA 0.566 4.645 4.120 -0.069 0.000 0.308 242 V C -0.432 175.673 176.094 0.019 0.000 1.168 242 V CA -0.948 61.331 62.300 -0.035 0.000 1.015 242 V CB 1.962 33.891 31.823 0.177 0.000 1.050 242 V HN 0.726 nan 8.190 nan 0.000 0.433 243 D N 2.196 122.634 120.400 0.063 0.000 2.699 243 D HA -0.151 4.447 4.640 -0.069 0.000 0.239 243 D C 0.241 176.414 176.300 -0.212 0.000 1.136 243 D CA 1.382 55.467 54.000 0.141 0.000 0.668 243 D CB -0.914 39.965 40.800 0.132 0.000 1.060 243 D HN 1.077 nan 8.370 nan 0.000 0.429 244 N N 0.321 118.801 118.700 -0.366 0.000 2.758 244 N HA 0.069 4.768 4.740 -0.069 0.000 0.293 244 N C -0.133 175.049 175.510 -0.547 0.000 1.273 244 N CA -0.586 51.814 53.050 -1.085 0.000 1.022 244 N CB -0.402 37.596 38.487 -0.814 0.000 1.334 244 N HN 0.421 nan 8.380 nan 0.000 0.519 245 W N -0.565 120.606 121.300 -0.216 0.000 2.761 245 W HA 0.544 5.161 4.660 -0.071 0.000 0.340 245 W C -0.476 176.202 176.519 0.264 0.000 1.072 245 W CA -1.099 56.324 57.345 0.130 0.000 1.215 245 W CB 0.711 30.225 29.460 0.090 0.000 1.420 245 W HN -0.139 nan 8.180 nan 0.000 0.519 246 R N 4.058 124.819 120.500 0.435 0.000 2.349 246 R HA 0.389 4.688 4.340 -0.069 0.000 0.299 246 R C -2.088 174.366 176.300 0.256 0.000 1.027 246 R CA -1.437 54.784 56.100 0.202 0.000 0.958 246 R CB 1.410 31.853 30.300 0.238 0.000 1.047 246 R HN 0.188 nan 8.270 nan 0.000 0.468 247 P HA 0.090 nan 4.420 nan 0.000 0.274 247 P C -1.000 176.352 177.300 0.087 0.000 1.256 247 P CA -0.376 62.873 63.100 0.249 0.000 0.795 247 P CB 0.605 32.388 31.700 0.137 0.000 1.038 248 A N 1.665 124.521 122.820 0.061 0.000 2.540 248 A HA 0.109 4.388 4.320 -0.069 0.000 0.239 248 A C 0.481 178.043 177.584 -0.035 0.000 1.061 248 A CA 0.267 52.287 52.037 -0.028 0.000 0.758 248 A CB -0.494 18.484 19.000 -0.037 0.000 0.991 248 A HN 0.431 nan 8.150 nan 0.000 0.502 249 Q N 0.952 120.719 119.800 -0.056 0.000 2.241 249 Q HA 0.473 4.772 4.340 -0.069 0.000 0.262 249 Q C -2.527 173.447 176.000 -0.045 0.000 1.014 249 Q CA -2.117 53.663 55.803 -0.039 0.000 0.885 249 Q CB 0.355 29.084 28.738 -0.016 0.000 1.311 249 Q HN 0.477 nan 8.270 nan 0.000 0.461 250 P HA -0.027 nan 4.420 nan 0.000 0.264 250 P C 0.543 177.825 177.300 -0.030 0.000 1.193 250 P CA -0.054 63.027 63.100 -0.031 0.000 0.763 250 P CB 0.457 32.144 31.700 -0.021 0.000 0.810 251 L N 4.079 125.274 121.223 -0.046 0.000 2.141 251 L HA -0.116 4.182 4.340 -0.069 0.000 0.209 251 L C 1.118 177.983 176.870 -0.008 0.000 1.094 251 L CA 1.583 56.392 54.840 -0.051 0.000 0.763 251 L CB -0.787 41.227 42.059 -0.075 0.000 0.908 251 L HN 0.425 nan 8.230 nan 0.000 0.437 252 K N -1.172 119.225 120.400 -0.005 0.000 1.939 252 K HA -0.366 3.913 4.320 -0.069 0.000 0.165 252 K C 0.356 176.966 176.600 0.017 0.000 1.508 252 K CA 1.677 57.969 56.287 0.009 0.000 0.525 252 K CB -1.273 31.239 32.500 0.020 0.000 0.615 252 K HN 0.299 nan 8.250 nan 0.000 0.888 253 N N 2.242 120.960 118.700 0.030 0.000 3.331 253 N HA 0.114 4.812 4.740 -0.069 0.000 0.303 253 N C -1.238 174.302 175.510 0.050 0.000 1.326 253 N CA 0.185 53.255 53.050 0.034 0.000 1.207 253 N CB 0.032 38.538 38.487 0.032 0.000 1.477 253 N HN 0.217 nan 8.380 nan 0.000 0.541 254 R N 0.376 120.906 120.500 0.050 0.000 2.725 254 R HA 0.383 4.682 4.340 -0.069 0.000 0.277 254 R C -0.817 175.518 176.300 0.060 0.000 0.987 254 R CA -0.774 55.372 56.100 0.077 0.000 0.901 254 R CB 2.042 32.412 30.300 0.118 0.000 1.207 254 R HN 0.315 nan 8.270 nan 0.000 0.463 255 Q N 1.976 121.827 119.800 0.085 0.000 2.333 255 Q HA 0.460 4.759 4.340 -0.069 0.000 0.267 255 Q C -0.635 175.438 176.000 0.122 0.000 1.012 255 Q CA -0.645 55.203 55.803 0.075 0.000 0.824 255 Q CB 2.583 31.360 28.738 0.064 0.000 1.290 255 Q HN 0.423 nan 8.270 nan 0.000 0.449 256 I N 2.603 123.229 120.570 0.094 0.000 2.331 256 I HA 0.278 4.407 4.170 -0.069 0.000 0.292 256 I C -0.110 176.108 176.117 0.167 0.000 0.998 256 I CA -0.379 61.014 61.300 0.155 0.000 1.267 256 I CB 0.814 38.840 38.000 0.044 0.000 1.386 256 I HN 0.300 nan 8.210 nan 0.000 0.476 257 K N 4.982 125.516 120.400 0.222 0.000 2.164 257 K HA 0.770 5.048 4.320 -0.069 0.000 0.258 257 K C -0.676 176.037 176.600 0.189 0.000 0.951 257 K CA -0.682 55.699 56.287 0.156 0.000 0.844 257 K CB 2.220 34.786 32.500 0.109 0.000 1.099 257 K HN 0.678 nan 8.250 nan 0.000 0.435 258 A N 0.846 123.685 122.820 0.032 0.000 2.317 258 A HA 0.266 4.544 4.320 -0.069 0.000 0.327 258 A C 0.739 178.145 177.584 -0.297 0.000 1.178 258 A CA -0.610 51.286 52.037 -0.236 0.000 0.817 258 A CB 0.917 19.570 19.000 -0.579 0.000 1.189 258 A HN 0.793 nan 8.150 nan 0.000 0.489 259 S N 1.057 116.484 115.700 -0.455 0.000 2.562 259 S HA 0.267 4.696 4.470 -0.069 0.000 0.221 259 S C 0.263 174.891 174.600 0.046 0.000 0.975 259 S CA 0.493 58.465 58.200 -0.380 0.000 0.918 259 S CB -0.790 61.768 63.200 -1.069 0.000 0.772 259 S HN 1.081 nan 8.310 nan 0.000 0.531 260 F N 0.000 119.903 119.950 -0.079 0.000 2.286 260 F HA 0.000 4.485 4.527 -0.070 0.000 0.279 260 F CA 0.000 57.876 58.000 -0.207 0.000 1.383 260 F CB 0.000 38.840 39.000 -0.266 0.000 1.145 260 F HN 0.000 nan 8.300 nan 0.000 0.574