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 1fqn_1_A DATA FIRST_RESID 4 DATA SEQUENCE HWGYGKHNGP EHWHKDFPIA KGERQSPVDI DTHTAKYDPS LKPLSVSYDQ DATA SEQUENCE ATSLRILNNG HAFNVEFDDS QDKAVLKGGP LDGTYRLIQI HMHVGSLDGQ DATA SEQUENCE GSEHTVDKKK YAAELHLVHW NTXKYGDFGK AVQQPDGLAV LGIFLKVGSA DATA SEQUENCE KPGLQKVVDV LDSIKTKGKS ADFTNFDPRG LLPESLDYWT YPGSLTTPPL DATA SEQUENCE LECVTWIVLK EPISVSSEQV LKFRKLNFNG EGEPEELMVD NWRPAQPLKN DATA SEQUENCE RQIKASFK 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 0.000 175.472 175.328 0.239 0.000 0.993 4 H CA 0.000 56.136 56.048 0.146 0.000 1.023 4 H CB 0.000 29.792 29.762 0.050 0.000 1.292 5 W N 0.522 121.761 121.300 -0.102 0.000 3.042 5 W HA 0.637 5.308 4.660 0.019 0.000 0.342 5 W C -1.076 175.454 176.519 0.019 0.000 1.240 5 W CA -0.343 56.948 57.345 -0.090 0.000 1.166 5 W CB 0.952 30.191 29.460 -0.368 0.000 1.469 5 W HN 0.896 nan 8.180 nan 0.000 0.579 6 G N -0.106 108.900 108.800 0.343 0.000 2.529 6 G HA2 0.378 4.319 3.960 -0.032 0.000 0.238 6 G HA3 0.378 4.319 3.960 -0.032 0.000 0.238 6 G C -1.961 172.913 174.900 -0.044 0.000 1.207 6 G CA -0.451 44.673 45.100 0.039 0.000 0.928 6 G HN 0.461 nan 8.290 nan 0.000 0.495 7 Y N 0.790 121.130 120.300 0.067 0.000 2.527 7 Y HA 0.450 4.973 4.550 -0.044 0.000 0.247 7 Y C 1.684 177.522 175.900 -0.104 0.000 1.138 7 Y CA -0.125 57.981 58.100 0.010 0.000 1.228 7 Y CB 0.991 39.454 38.460 0.004 0.000 1.252 7 Y HN 0.673 nan 8.280 nan 0.000 0.531 8 G N 0.108 108.890 108.800 -0.029 0.000 2.621 8 G HA2 0.105 4.046 3.960 -0.032 0.000 0.271 8 G HA3 0.105 4.046 3.960 -0.032 0.000 0.271 8 G C 0.779 175.638 174.900 -0.068 0.000 1.236 8 G CA -0.275 44.796 45.100 -0.048 0.000 0.958 8 G HN 0.020 nan 8.290 nan 0.000 0.512 9 K N -1.051 119.260 120.400 -0.148 0.000 2.211 9 K HA -0.035 4.266 4.320 -0.032 0.000 0.203 9 K C 1.955 178.384 176.600 -0.285 0.000 1.050 9 K CA 1.365 57.505 56.287 -0.244 0.000 0.945 9 K CB -0.253 32.034 32.500 -0.355 0.000 0.732 9 K HN 0.669 nan 8.250 nan 0.000 0.451 10 H N -1.480 117.600 119.070 0.017 0.000 2.592 10 H HA 0.138 4.673 4.556 -0.034 0.000 0.265 10 H C 0.263 175.336 175.328 -0.425 0.000 0.955 10 H CA 0.729 56.684 56.048 -0.155 0.000 1.175 10 H CB 0.330 30.026 29.762 -0.110 0.000 1.433 10 H HN 0.268 nan 8.280 nan 0.000 0.537 11 N N -0.422 118.233 118.700 -0.074 0.000 2.167 11 N HA 0.098 4.819 4.740 -0.032 0.000 0.234 11 N C 0.622 176.286 175.510 0.257 0.000 1.312 11 N CA 0.147 53.218 53.050 0.035 0.000 0.861 11 N CB -0.013 38.526 38.487 0.087 0.000 1.217 11 N HN 0.136 nan 8.380 nan 0.000 0.504 12 G N 1.262 110.165 108.800 0.171 0.000 2.621 12 G HA2 0.290 4.231 3.960 -0.032 0.000 0.271 12 G HA3 0.290 4.231 3.960 -0.032 0.000 0.271 12 G C -1.474 173.087 174.900 -0.566 0.000 1.236 12 G CA -1.149 43.917 45.100 -0.057 0.000 0.958 12 G HN -0.108 nan 8.290 nan 0.000 0.512 13 P HA -0.206 nan 4.420 nan 0.000 0.218 13 P C 1.837 178.621 177.300 -0.860 0.000 1.150 13 P CA 1.765 63.779 63.100 -1.810 0.000 0.841 13 P CB 0.174 31.192 31.700 -1.137 0.000 0.784 14 E N -1.613 118.307 120.200 -0.466 0.000 2.274 14 E HA -0.210 4.121 4.350 -0.032 0.000 0.194 14 E C 1.358 177.871 176.600 -0.144 0.000 0.996 14 E CA 1.265 57.502 56.400 -0.272 0.000 0.840 14 E CB -0.976 28.535 29.700 -0.314 0.000 0.772 14 E HN 0.473 nan 8.360 nan 0.000 0.491 15 H N -1.172 117.882 119.070 -0.026 0.000 2.562 15 H HA 0.027 4.565 4.556 -0.030 0.000 0.267 15 H C 1.304 176.728 175.328 0.160 0.000 0.959 15 H CA 0.334 56.425 56.048 0.071 0.000 1.204 15 H CB -0.040 29.780 29.762 0.098 0.000 1.430 15 H HN 0.221 nan 8.280 nan 0.000 0.545 16 W N 1.941 123.317 121.300 0.128 0.000 2.308 16 W HA -0.211 4.430 4.660 -0.031 0.000 0.301 16 W C 2.506 179.092 176.519 0.112 0.000 1.220 16 W CA 1.587 58.995 57.345 0.105 0.000 1.240 16 W CB -1.404 28.059 29.460 0.005 0.000 1.142 16 W HN 0.589 nan 8.180 nan 0.000 0.521 17 H N -0.681 118.549 119.070 0.267 0.000 2.457 17 H HA -0.048 4.489 4.556 -0.031 0.000 0.297 17 H C 1.841 177.221 175.328 0.087 0.000 1.092 17 H CA 1.943 58.084 56.048 0.155 0.000 1.309 17 H CB -0.668 29.145 29.762 0.085 0.000 1.382 17 H HN 0.059 nan 8.280 nan 0.000 0.535 18 K N 0.063 120.148 120.400 -0.526 0.000 2.057 18 K HA -0.121 4.180 4.320 -0.032 0.000 0.207 18 K C 1.207 177.675 176.600 -0.221 0.000 1.049 18 K CA 1.708 57.780 56.287 -0.358 0.000 0.931 18 K CB 0.044 32.356 32.500 -0.313 0.000 0.714 18 K HN 0.352 nan 8.250 nan 0.000 0.440 19 D N -0.928 119.306 120.400 -0.276 0.000 2.301 19 D HA 0.040 4.661 4.640 -0.032 0.000 0.206 19 D C -0.345 175.451 176.300 -0.840 0.000 0.979 19 D CA 0.711 54.362 54.000 -0.581 0.000 0.874 19 D CB 0.372 40.690 40.800 -0.805 0.000 0.968 19 D HN 0.015 nan 8.370 nan 0.000 0.510 20 F N 0.371 120.294 119.950 -0.045 0.000 2.686 20 F HA 0.300 4.805 4.527 -0.035 0.000 0.365 20 F C -1.693 174.119 175.800 0.019 0.000 1.196 20 F CA -2.038 55.935 58.000 -0.044 0.000 1.198 20 F CB 1.714 40.646 39.000 -0.114 0.000 1.454 20 F HN -0.206 nan 8.300 nan 0.000 0.539 21 P HA -0.227 nan 4.420 nan 0.000 0.221 21 P C 1.802 179.184 177.300 0.137 0.000 1.141 21 P CA 1.154 64.335 63.100 0.136 0.000 0.794 21 P CB 0.571 32.318 31.700 0.078 0.000 0.764 22 I N 0.101 120.751 120.570 0.132 0.000 2.916 22 I HA -0.096 4.055 4.170 -0.032 0.000 0.267 22 I C 2.123 178.303 176.117 0.104 0.000 1.263 22 I CA 0.330 61.689 61.300 0.097 0.000 1.471 22 I CB -0.907 37.135 38.000 0.070 0.000 1.089 22 I HN -0.144 nan 8.210 nan 0.000 0.468 23 A N -0.307 122.606 122.820 0.155 0.000 2.076 23 A HA -0.193 4.108 4.320 -0.032 0.000 0.220 23 A C 2.075 179.721 177.584 0.104 0.000 1.160 23 A CA 1.414 53.551 52.037 0.167 0.000 0.653 23 A CB -0.457 18.710 19.000 0.277 0.000 0.801 23 A HN 0.470 nan 8.150 nan 0.000 0.455 24 K N -0.224 120.224 120.400 0.080 0.000 2.514 24 K HA 0.222 4.523 4.320 -0.032 0.000 0.207 24 K C 0.919 177.535 176.600 0.027 0.000 1.035 24 K CA 0.073 56.373 56.287 0.023 0.000 1.113 24 K CB 0.562 33.050 32.500 -0.020 0.000 0.846 24 K HN 0.400 nan 8.250 nan 0.000 0.491 25 G N 0.909 109.737 108.800 0.046 0.000 2.712 25 G HA2 -0.064 3.877 3.960 -0.032 0.000 0.258 25 G HA3 -0.064 3.877 3.960 -0.032 0.000 0.258 25 G C 0.542 175.465 174.900 0.038 0.000 1.241 25 G CA -0.284 44.842 45.100 0.043 0.000 0.923 25 G HN 0.124 nan 8.290 nan 0.000 0.548 26 E N -0.473 119.752 120.200 0.041 0.000 2.478 26 E HA 0.026 4.357 4.350 -0.032 0.000 0.194 26 E C 1.104 177.742 176.600 0.064 0.000 1.045 26 E CA 0.350 56.776 56.400 0.042 0.000 0.868 26 E CB 0.449 30.172 29.700 0.039 0.000 0.885 26 E HN 0.451 nan 8.360 nan 0.000 0.505 27 R N 0.986 121.536 120.500 0.082 0.000 2.718 27 R HA 0.204 4.525 4.340 -0.032 0.000 0.307 27 R C -0.158 176.232 176.300 0.150 0.000 1.244 27 R CA -0.238 55.938 56.100 0.126 0.000 1.348 27 R CB 0.831 31.205 30.300 0.124 0.000 1.304 27 R HN -0.096 nan 8.270 nan 0.000 0.663 28 Q N 0.632 120.503 119.800 0.119 0.000 2.259 28 Q HA 0.388 4.709 4.340 -0.032 0.000 0.246 28 Q C -0.160 175.915 176.000 0.126 0.000 0.920 28 Q CA 0.086 55.957 55.803 0.115 0.000 0.895 28 Q CB 2.158 30.939 28.738 0.072 0.000 1.220 28 Q HN 0.112 nan 8.270 nan 0.000 0.439 29 S N 2.478 118.255 115.700 0.128 0.000 2.607 29 S HA 0.650 5.101 4.470 -0.032 0.000 0.303 29 S C -2.267 172.300 174.600 -0.055 0.000 1.086 29 S CA -1.133 57.084 58.200 0.028 0.000 0.995 29 S CB 1.934 65.187 63.200 0.087 0.000 1.084 29 S HN 0.457 nan 8.310 nan 0.000 0.507 30 P HA 0.480 nan 4.420 nan 0.000 0.293 30 P C -0.916 176.132 177.300 -0.420 0.000 1.304 30 P CA -0.372 62.315 63.100 -0.688 0.000 0.767 30 P CB 0.546 31.699 31.700 -0.911 0.000 1.247 31 V N -4.499 115.123 119.914 -0.487 0.000 3.181 31 V HA 0.568 4.669 4.120 -0.032 0.000 0.308 31 V C -1.036 174.918 176.094 -0.234 0.000 1.214 31 V CA -1.061 61.049 62.300 -0.317 0.000 1.053 31 V CB 1.446 33.002 31.823 -0.445 0.000 1.069 31 V HN 0.455 nan 8.190 nan 0.000 0.441 32 D N 0.711 120.996 120.400 -0.192 0.000 2.256 32 D HA 0.480 5.101 4.640 -0.032 0.000 0.250 32 D C -0.415 175.759 176.300 -0.211 0.000 1.093 32 D CA -0.193 53.713 54.000 -0.157 0.000 0.882 32 D CB 1.064 41.789 40.800 -0.125 0.000 1.185 32 D HN 0.658 nan 8.370 nan 0.000 0.437 33 I N 3.407 123.829 120.570 -0.247 0.000 2.287 33 I HA 0.125 4.277 4.170 -0.032 0.000 0.290 33 I C 0.020 175.946 176.117 -0.318 0.000 1.069 33 I CA -0.522 60.542 61.300 -0.393 0.000 1.237 33 I CB 0.888 38.441 38.000 -0.746 0.000 1.418 33 I HN 0.339 nan 8.210 nan 0.000 0.481 34 D N 5.019 125.291 120.400 -0.213 0.000 2.393 34 D HA 0.062 4.683 4.640 -0.032 0.000 0.232 34 D C 1.208 177.438 176.300 -0.117 0.000 1.192 34 D CA 0.074 54.007 54.000 -0.113 0.000 0.882 34 D CB 1.200 41.979 40.800 -0.036 0.000 1.038 34 D HN 0.451 nan 8.370 nan 0.000 0.499 35 T N 2.803 117.245 114.554 -0.187 0.000 2.778 35 T HA -0.187 4.144 4.350 -0.032 0.000 0.269 35 T C 1.249 175.832 174.700 -0.195 0.000 1.050 35 T CA 1.191 63.177 62.100 -0.190 0.000 1.137 35 T CB -0.145 68.540 68.868 -0.305 0.000 0.860 35 T HN 0.539 nan 8.240 nan 0.000 0.468 36 H N -0.089 118.999 119.070 0.030 0.000 2.539 36 H HA 0.174 4.712 4.556 -0.031 0.000 0.267 36 H C 2.134 177.472 175.328 0.016 0.000 0.982 36 H CA 1.350 57.413 56.048 0.025 0.000 1.146 36 H CB 0.127 29.895 29.762 0.012 0.000 1.382 36 H HN 0.529 nan 8.280 nan 0.000 0.577 37 T N -2.928 111.678 114.554 0.088 0.000 2.966 37 T HA 0.386 4.717 4.350 -0.032 0.000 0.254 37 T C 1.144 175.865 174.700 0.035 0.000 0.961 37 T CA 0.143 62.275 62.100 0.053 0.000 0.915 37 T CB 0.033 68.920 68.868 0.031 0.000 1.186 37 T HN 0.247 nan 8.240 nan 0.000 0.505 38 A N 1.851 124.686 122.820 0.026 0.000 2.531 38 A HA 0.525 4.826 4.320 -0.032 0.000 0.236 38 A C 0.229 177.855 177.584 0.069 0.000 1.062 38 A CA -0.148 51.920 52.037 0.050 0.000 0.760 38 A CB 0.040 19.092 19.000 0.086 0.000 0.995 38 A HN 0.467 nan 8.150 nan 0.000 0.501 39 K N 2.042 122.481 120.400 0.064 0.000 2.240 39 K HA 0.357 4.658 4.320 -0.032 0.000 0.271 39 K C -0.895 175.723 176.600 0.029 0.000 1.018 39 K CA -0.447 55.867 56.287 0.045 0.000 0.874 39 K CB 0.377 32.892 32.500 0.024 0.000 1.098 39 K HN 0.568 nan 8.250 nan 0.000 0.458 40 Y N 3.499 123.735 120.300 -0.108 0.000 2.544 40 Y HA 0.222 4.753 4.550 -0.032 0.000 0.330 40 Y C -0.691 175.139 175.900 -0.117 0.000 1.136 40 Y CA -0.265 57.727 58.100 -0.181 0.000 1.417 40 Y CB 0.599 38.956 38.460 -0.172 0.000 1.229 40 Y HN 0.699 nan 8.280 nan 0.000 0.532 41 D N 9.178 129.212 120.400 -0.610 0.000 2.453 41 D HA 0.266 4.887 4.640 -0.032 0.000 0.238 41 D C -2.000 173.846 176.300 -0.757 0.000 1.088 41 D CA -2.438 51.227 54.000 -0.558 0.000 0.854 41 D CB 1.820 42.475 40.800 -0.241 0.000 1.076 41 D HN 0.406 nan 8.370 nan 0.000 0.533 42 P HA -0.114 nan 4.420 nan 0.000 0.225 42 P C 0.830 178.008 177.300 -0.203 0.000 1.148 42 P CA 0.612 63.416 63.100 -0.493 0.000 0.779 42 P CB 0.249 31.768 31.700 -0.303 0.000 0.780 43 S N -1.498 114.096 115.700 -0.176 0.000 2.605 43 S HA 0.131 4.582 4.470 -0.032 0.000 0.217 43 S C 0.715 175.284 174.600 -0.053 0.000 0.958 43 S CA -0.468 57.679 58.200 -0.087 0.000 0.919 43 S CB -0.932 62.226 63.200 -0.070 0.000 0.780 43 S HN 0.026 nan 8.310 nan 0.000 0.507 44 L N 2.765 123.948 121.223 -0.066 0.000 2.315 44 L HA 0.316 4.637 4.340 -0.032 0.000 0.283 44 L C 0.421 177.322 176.870 0.053 0.000 1.089 44 L CA -0.435 54.413 54.840 0.013 0.000 0.833 44 L CB 0.705 42.757 42.059 -0.011 0.000 1.170 44 L HN 0.171 nan 8.230 nan 0.000 0.442 45 K N 4.268 124.712 120.400 0.072 0.000 2.187 45 K HA 0.251 4.552 4.320 -0.032 0.000 0.247 45 K C -2.271 174.400 176.600 0.117 0.000 1.019 45 K CA -1.391 54.934 56.287 0.062 0.000 0.893 45 K CB -0.044 32.472 32.500 0.027 0.000 1.025 45 K HN 0.289 nan 8.250 nan 0.000 0.500 46 P HA 0.120 nan 4.420 nan 0.000 0.278 46 P C -0.630 176.687 177.300 0.029 0.000 1.238 46 P CA -0.392 62.765 63.100 0.094 0.000 0.794 46 P CB 0.529 32.250 31.700 0.035 0.000 0.955 47 L N 1.461 122.688 121.223 0.007 0.000 2.490 47 L HA 0.096 4.417 4.340 -0.032 0.000 0.274 47 L C 0.736 177.515 176.870 -0.152 0.000 1.201 47 L CA 0.728 55.471 54.840 -0.161 0.000 0.869 47 L CB 0.302 42.239 42.059 -0.203 0.000 1.123 47 L HN 0.361 nan 8.230 nan 0.000 0.484 48 S N 3.394 118.976 115.700 -0.196 0.000 2.601 48 S HA 0.439 4.890 4.470 -0.032 0.000 0.312 48 S C -0.704 173.737 174.600 -0.266 0.000 1.107 48 S CA -0.673 57.416 58.200 -0.186 0.000 1.129 48 S CB 0.738 63.852 63.200 -0.143 0.000 0.982 48 S HN 0.283 nan 8.310 nan 0.000 0.469 49 V N 5.112 124.833 119.914 -0.320 0.000 2.350 49 V HA 0.447 4.548 4.120 -0.032 0.000 0.276 49 V C -0.102 175.720 176.094 -0.454 0.000 1.028 49 V CA -0.400 61.582 62.300 -0.530 0.000 0.860 49 V CB 1.481 32.903 31.823 -0.668 0.000 0.990 49 V HN 0.865 nan 8.190 nan 0.000 0.453 50 S N 5.460 120.938 115.700 -0.370 0.000 2.426 50 S HA 0.423 4.874 4.470 -0.032 0.000 0.236 50 S C -0.290 174.329 174.600 0.032 0.000 1.368 50 S CA -0.361 57.745 58.200 -0.156 0.000 1.154 50 S CB 0.147 63.297 63.200 -0.083 0.000 1.037 50 S HN 0.648 nan 8.310 nan 0.000 0.481 51 Y N 0.911 121.168 120.300 -0.071 0.000 2.607 51 Y HA 0.155 4.688 4.550 -0.029 0.000 0.266 51 Y C 1.610 177.476 175.900 -0.056 0.000 1.178 51 Y CA -1.598 56.457 58.100 -0.075 0.000 1.226 51 Y CB -0.590 37.813 38.460 -0.095 0.000 1.144 51 Y HN 0.533 nan 8.280 nan 0.000 0.528 52 D N 0.313 120.775 120.400 0.104 0.000 2.126 52 D HA -0.203 4.418 4.640 -0.032 0.000 0.190 52 D C 1.351 177.676 176.300 0.042 0.000 1.001 52 D CA 1.633 55.662 54.000 0.050 0.000 0.841 52 D CB 0.325 41.138 40.800 0.021 0.000 0.949 52 D HN -0.007 nan 8.370 nan 0.000 0.446 53 Q N -0.065 119.762 119.800 0.045 0.000 2.268 53 Q HA 0.402 4.723 4.340 -0.032 0.000 0.289 53 Q C -0.886 175.146 176.000 0.053 0.000 0.893 53 Q CA -0.275 55.551 55.803 0.039 0.000 1.057 53 Q CB 0.521 29.278 28.738 0.031 0.000 1.173 53 Q HN 0.371 nan 8.270 nan 0.000 0.449 54 A N 0.487 123.339 122.820 0.054 0.000 2.511 54 A HA 0.264 4.565 4.320 -0.032 0.000 0.242 54 A C 0.092 177.766 177.584 0.150 0.000 1.069 54 A CA 0.494 52.571 52.037 0.068 0.000 0.763 54 A CB 0.307 19.278 19.000 -0.049 0.000 1.001 54 A HN 0.188 nan 8.150 nan 0.000 0.498 55 T N 2.723 117.421 114.554 0.239 0.000 3.060 55 T HA 0.415 4.746 4.350 -0.032 0.000 0.367 55 T C 0.218 175.026 174.700 0.181 0.000 1.229 55 T CA -0.121 62.087 62.100 0.179 0.000 1.104 55 T CB 0.227 69.163 68.868 0.113 0.000 1.083 55 T HN 0.880 nan 8.240 nan 0.000 0.524 56 S N 3.016 118.720 115.700 0.007 0.000 2.592 56 S HA 0.533 4.984 4.470 -0.032 0.000 0.271 56 S C 0.885 175.350 174.600 -0.224 0.000 1.326 56 S CA -0.819 57.099 58.200 -0.470 0.000 1.024 56 S CB 1.087 64.063 63.200 -0.374 0.000 0.921 56 S HN 0.540 nan 8.310 nan 0.000 0.527 57 L N 0.587 121.663 121.223 -0.245 0.000 2.675 57 L HA 0.462 4.783 4.340 -0.032 0.000 0.178 57 L C 1.055 177.899 176.870 -0.043 0.000 1.135 57 L CA -0.011 54.771 54.840 -0.097 0.000 0.855 57 L CB 0.081 42.101 42.059 -0.066 0.000 1.235 57 L HN 0.572 nan 8.230 nan 0.000 0.499 58 R N -0.513 119.955 120.500 -0.053 0.000 2.734 58 R HA 0.556 4.877 4.340 -0.032 0.000 0.271 58 R C -1.595 174.650 176.300 -0.092 0.000 1.021 58 R CA -0.671 55.419 56.100 -0.018 0.000 0.893 58 R CB 3.064 33.343 30.300 -0.035 0.000 1.244 58 R HN -0.030 nan 8.270 nan 0.000 0.464 59 I N 1.933 122.397 120.570 -0.177 0.000 2.474 59 I HA 0.491 4.642 4.170 -0.032 0.000 0.294 59 I C -1.559 174.435 176.117 -0.204 0.000 1.005 59 I CA -1.008 60.082 61.300 -0.350 0.000 1.113 59 I CB 1.610 39.087 38.000 -0.871 0.000 1.289 59 I HN 0.469 nan 8.210 nan 0.000 0.436 60 L N 7.369 128.516 121.223 -0.126 0.000 2.371 60 L HA 0.558 4.879 4.340 -0.032 0.000 0.262 60 L C -1.351 175.524 176.870 0.007 0.000 1.006 60 L CA -0.374 54.433 54.840 -0.055 0.000 0.818 60 L CB 1.917 43.967 42.059 -0.015 0.000 1.354 60 L HN 0.631 nan 8.230 nan 0.000 0.415 61 N N 1.731 120.436 118.700 0.010 0.000 2.621 61 N HA 0.171 4.892 4.740 -0.032 0.000 0.237 61 N C -0.178 175.361 175.510 0.049 0.000 0.997 61 N CA -0.330 52.752 53.050 0.052 0.000 0.918 61 N CB 0.523 39.016 38.487 0.011 0.000 1.122 61 N HN 0.784 nan 8.380 nan 0.000 0.510 62 N N 2.678 121.435 118.700 0.096 0.000 2.521 62 N HA 0.094 4.815 4.740 -0.032 0.000 0.188 62 N C 1.157 176.660 175.510 -0.011 0.000 1.146 62 N CA 0.718 53.832 53.050 0.107 0.000 0.893 62 N CB 0.098 38.727 38.487 0.237 0.000 0.975 62 N HN 0.587 nan 8.380 nan 0.000 0.451 63 G N -0.851 107.921 108.800 -0.045 0.000 2.194 63 G HA2 -0.322 3.619 3.960 -0.032 0.000 0.236 63 G HA3 -0.322 3.619 3.960 -0.032 0.000 0.236 63 G C 0.621 175.413 174.900 -0.179 0.000 0.987 63 G CA 0.540 45.537 45.100 -0.171 0.000 0.635 63 G HN 0.624 nan 8.290 nan 0.000 0.520 64 H N -0.155 119.050 119.070 0.225 0.000 3.091 64 H HA 0.690 5.257 4.556 0.019 0.000 0.249 64 H C 1.025 176.616 175.328 0.439 0.000 0.985 64 H CA 0.991 57.248 56.048 0.348 0.000 1.177 64 H CB 1.078 30.866 29.762 0.042 0.000 1.456 64 H HN 1.110 nan 8.280 nan 0.000 0.467 65 A N 0.417 123.447 122.820 0.350 0.000 2.490 65 A HA 0.437 4.739 4.320 -0.032 0.000 0.292 65 A C -1.650 176.020 177.584 0.144 0.000 1.047 65 A CA -0.921 51.200 52.037 0.140 0.000 0.632 65 A CB 0.059 19.070 19.000 0.019 0.000 1.323 65 A HN 0.208 nan 8.150 nan 0.000 0.448 66 F N 0.541 120.495 119.950 0.007 0.000 2.403 66 F HA 0.820 5.316 4.527 -0.051 0.000 0.326 66 F C -0.067 175.675 175.800 -0.097 0.000 1.081 66 F CA -0.301 57.668 58.000 -0.052 0.000 1.041 66 F CB 1.333 40.280 39.000 -0.088 0.000 1.234 66 F HN 0.868 nan 8.300 nan 0.000 0.503 67 N N -0.230 118.594 118.700 0.207 0.000 2.405 67 N HA 0.558 5.279 4.740 -0.032 0.000 0.274 67 N C -2.427 173.061 175.510 -0.038 0.000 1.170 67 N CA -1.056 51.965 53.050 -0.049 0.000 0.848 67 N CB 2.279 40.467 38.487 -0.498 0.000 1.629 67 N HN 0.523 nan 8.380 nan 0.000 0.481 68 V N 0.466 120.355 119.914 -0.042 0.000 2.370 68 V HA 0.365 4.466 4.120 -0.032 0.000 0.279 68 V C -0.017 176.035 176.094 -0.070 0.000 1.029 68 V CA -0.484 61.764 62.300 -0.086 0.000 0.870 68 V CB 0.858 32.676 31.823 -0.008 0.000 0.984 68 V HN 0.808 nan 8.190 nan 0.000 0.451 69 E N 3.617 123.731 120.200 -0.144 0.000 2.191 69 E HA 0.601 4.932 4.350 -0.032 0.000 0.278 69 E C -1.484 174.989 176.600 -0.210 0.000 0.972 69 E CA -0.498 55.859 56.400 -0.072 0.000 0.804 69 E CB 1.149 30.824 29.700 -0.042 0.000 1.110 69 E HN 0.475 nan 8.360 nan 0.000 0.394 70 F N 1.472 121.430 119.950 0.013 0.000 2.541 70 F HA 0.232 4.741 4.527 -0.030 0.000 0.331 70 F C 0.257 176.080 175.800 0.040 0.000 1.057 70 F CA -0.881 57.135 58.000 0.026 0.000 0.975 70 F CB 1.219 40.215 39.000 -0.008 0.000 1.246 70 F HN 0.374 nan 8.300 nan 0.000 0.484 71 D N 1.174 121.708 120.400 0.224 0.000 2.316 71 D HA 0.121 4.742 4.640 -0.032 0.000 0.245 71 D C -0.237 176.179 176.300 0.194 0.000 1.171 71 D CA -0.297 53.801 54.000 0.163 0.000 0.856 71 D CB 0.673 41.541 40.800 0.114 0.000 1.090 71 D HN 0.541 nan 8.370 nan 0.000 0.476 72 D N 0.976 121.508 120.400 0.219 0.000 2.538 72 D HA -0.044 4.577 4.640 -0.032 0.000 0.231 72 D C 1.040 177.508 176.300 0.280 0.000 1.229 72 D CA -0.190 53.970 54.000 0.267 0.000 0.828 72 D CB -0.332 40.752 40.800 0.473 0.000 1.035 72 D HN 0.210 nan 8.370 nan 0.000 0.495 73 S N -0.325 115.489 115.700 0.190 0.000 2.474 73 S HA -0.128 4.323 4.470 -0.032 0.000 0.235 73 S C 0.876 175.558 174.600 0.136 0.000 0.997 73 S CA 0.416 58.712 58.200 0.161 0.000 0.949 73 S CB -0.541 62.725 63.200 0.109 0.000 0.766 73 S HN 0.615 nan 8.310 nan 0.000 0.517 74 Q N -0.907 118.959 119.800 0.110 0.000 2.707 74 Q HA 0.421 4.742 4.340 -0.032 0.000 0.307 74 Q C -1.897 174.120 176.000 0.028 0.000 0.934 74 Q CA -1.031 54.812 55.803 0.065 0.000 0.753 74 Q CB 0.076 28.844 28.738 0.050 0.000 1.478 74 Q HN -0.101 nan 8.270 nan 0.000 0.458 75 D N 0.812 121.212 120.400 -0.000 0.000 2.941 75 D HA 0.074 4.695 4.640 -0.032 0.000 0.236 75 D C 0.151 176.449 176.300 -0.003 0.000 1.147 75 D CA 0.321 54.305 54.000 -0.026 0.000 0.975 75 D CB 0.201 40.977 40.800 -0.040 0.000 1.162 75 D HN 0.346 nan 8.370 nan 0.000 0.444 76 K N -0.122 120.288 120.400 0.017 0.000 2.361 76 K HA 0.195 4.496 4.320 -0.032 0.000 0.196 76 K C 0.618 177.246 176.600 0.046 0.000 1.039 76 K CA 0.249 56.555 56.287 0.033 0.000 1.001 76 K CB 0.944 33.472 32.500 0.047 0.000 0.795 76 K HN 0.046 nan 8.250 nan 0.000 0.495 77 A N 1.813 124.657 122.820 0.041 0.000 2.768 77 A HA 0.399 4.700 4.320 -0.032 0.000 0.299 77 A C -0.501 177.175 177.584 0.154 0.000 1.171 77 A CA -0.748 51.350 52.037 0.101 0.000 0.759 77 A CB 0.557 19.471 19.000 -0.144 0.000 1.267 77 A HN -0.005 nan 8.150 nan 0.000 0.421 78 V N -0.077 119.933 119.914 0.160 0.000 2.960 78 V HA 0.935 5.036 4.120 -0.032 0.000 0.315 78 V C -0.909 175.146 176.094 -0.066 0.000 1.087 78 V CA -1.102 61.230 62.300 0.054 0.000 0.982 78 V CB 1.792 33.592 31.823 -0.040 0.000 1.039 78 V HN 0.881 nan 8.190 nan 0.000 0.437 79 L N 2.388 123.487 121.223 -0.207 0.000 2.341 79 L HA 0.823 5.144 4.340 -0.032 0.000 0.278 79 L C -0.320 176.406 176.870 -0.241 0.000 1.005 79 L CA -0.117 54.491 54.840 -0.387 0.000 0.818 79 L CB 1.285 42.872 42.059 -0.787 0.000 1.259 79 L HN 0.984 nan 8.230 nan 0.000 0.418 80 K N 2.346 122.609 120.400 -0.228 0.000 2.430 80 K HA 0.848 5.149 4.320 -0.032 0.000 0.268 80 K C -0.377 176.117 176.600 -0.175 0.000 1.043 80 K CA -0.532 55.666 56.287 -0.147 0.000 0.899 80 K CB 1.791 34.229 32.500 -0.103 0.000 1.472 80 K HN 0.920 nan 8.250 nan 0.000 0.451 81 G N 0.035 108.762 108.800 -0.122 0.000 2.593 81 G HA2 0.075 4.016 3.960 -0.032 0.000 0.237 81 G HA3 0.075 4.016 3.960 -0.032 0.000 0.237 81 G C 0.489 175.309 174.900 -0.135 0.000 1.312 81 G CA 0.014 45.050 45.100 -0.107 0.000 0.896 81 G HN 1.328 nan 8.290 nan 0.000 0.574 82 G N -0.692 108.055 108.800 -0.089 0.000 2.611 82 G HA2 -0.054 3.887 3.960 -0.032 0.000 0.301 82 G HA3 -0.054 3.887 3.960 -0.032 0.000 0.301 82 G C -0.333 174.562 174.900 -0.008 0.000 1.233 82 G CA 1.749 46.812 45.100 -0.061 0.000 0.993 82 G HN 1.622 nan 8.290 nan 0.000 0.553 83 P HA 0.260 nan 4.420 nan 0.000 0.257 83 P C 0.516 177.788 177.300 -0.047 0.000 1.281 83 P CA 0.235 63.335 63.100 -0.001 0.000 0.826 83 P CB -0.069 31.653 31.700 0.037 0.000 1.237 84 L N 0.301 121.462 121.223 -0.104 0.000 2.334 84 L HA 0.412 4.733 4.340 -0.032 0.000 0.277 84 L C 0.422 177.300 176.870 0.013 0.000 1.075 84 L CA -0.375 54.418 54.840 -0.078 0.000 0.804 84 L CB 0.715 42.631 42.059 -0.239 0.000 1.174 84 L HN -0.218 nan 8.230 nan 0.000 0.438 85 D N 2.219 122.671 120.400 0.086 0.000 2.217 85 D HA 0.513 5.134 4.640 -0.032 0.000 0.243 85 D C 0.397 176.747 176.300 0.084 0.000 1.054 85 D CA 0.411 54.446 54.000 0.057 0.000 0.838 85 D CB 2.189 43.014 40.800 0.041 0.000 1.162 85 D HN 0.774 nan 8.370 nan 0.000 0.472 86 G N 2.030 110.843 108.800 0.023 0.000 2.681 86 G HA2 -0.187 3.754 3.960 -0.032 0.000 0.220 86 G HA3 -0.187 3.754 3.960 -0.032 0.000 0.220 86 G C -0.432 174.480 174.900 0.019 0.000 1.353 86 G CA -0.726 44.359 45.100 -0.025 0.000 0.872 86 G HN 0.463 nan 8.290 nan 0.000 0.557 87 T N 0.532 115.035 114.554 -0.084 0.000 2.859 87 T HA 0.640 4.971 4.350 -0.032 0.000 0.281 87 T C -1.165 173.424 174.700 -0.185 0.000 1.005 87 T CA 0.013 62.069 62.100 -0.073 0.000 1.025 87 T CB 1.324 70.117 68.868 -0.126 0.000 0.977 87 T HN 0.520 nan 8.240 nan 0.000 0.458 88 Y N 1.582 121.730 120.300 -0.252 0.000 2.338 88 Y HA 0.458 4.988 4.550 -0.033 0.000 0.333 88 Y C 0.614 176.325 175.900 -0.315 0.000 0.968 88 Y CA -1.088 56.833 58.100 -0.298 0.000 1.123 88 Y CB 1.303 39.637 38.460 -0.210 0.000 1.165 88 Y HN 0.370 nan 8.280 nan 0.000 0.452 89 R N 2.497 122.697 120.500 -0.499 0.000 2.357 89 R HA 0.406 4.727 4.340 -0.032 0.000 0.296 89 R C -0.923 175.257 176.300 -0.199 0.000 1.052 89 R CA -1.096 54.756 56.100 -0.413 0.000 0.988 89 R CB 1.126 31.027 30.300 -0.665 0.000 1.025 89 R HN 0.505 nan 8.270 nan 0.000 0.469 90 L N 4.187 125.383 121.223 -0.044 0.000 2.410 90 L HA 0.128 4.449 4.340 -0.032 0.000 0.273 90 L C 0.362 177.155 176.870 -0.129 0.000 1.144 90 L CA 0.784 55.445 54.840 -0.298 0.000 0.863 90 L CB 0.542 42.263 42.059 -0.564 0.000 1.140 90 L HN 0.809 nan 8.230 nan 0.000 0.463 91 I N 2.178 122.707 120.570 -0.068 0.000 4.197 91 I HA 0.251 4.403 4.170 -0.032 0.000 0.307 91 I C -0.016 176.157 176.117 0.092 0.000 1.236 91 I CA -0.012 61.332 61.300 0.074 0.000 1.321 91 I CB 0.552 38.552 38.000 0.001 0.000 1.309 91 I HN 0.686 nan 8.210 nan 0.000 0.450 92 Q N 1.094 120.901 119.800 0.012 0.000 2.340 92 Q HA 0.549 4.870 4.340 -0.032 0.000 0.276 92 Q C -1.433 174.627 176.000 0.101 0.000 1.048 92 Q CA -0.420 55.422 55.803 0.065 0.000 0.832 92 Q CB 3.311 32.035 28.738 -0.023 0.000 1.373 92 Q HN 0.163 nan 8.270 nan 0.000 0.409 93 I N 2.919 123.564 120.570 0.125 0.000 2.382 93 I HA 0.370 4.521 4.170 -0.032 0.000 0.285 93 I C -0.538 175.579 176.117 0.001 0.000 1.007 93 I CA -0.521 60.876 61.300 0.162 0.000 1.142 93 I CB 0.772 38.953 38.000 0.303 0.000 1.289 93 I HN 0.473 nan 8.210 nan 0.000 0.453 94 H N 6.681 125.772 119.070 0.034 0.000 2.573 94 H HA 0.546 5.081 4.556 -0.036 0.000 0.351 94 H C -0.836 174.251 175.328 -0.402 0.000 1.163 94 H CA -0.808 55.136 56.048 -0.172 0.000 1.205 94 H CB 3.021 32.766 29.762 -0.028 0.000 1.605 94 H HN 0.422 nan 8.280 nan 0.000 0.525 95 M N 2.454 121.635 119.600 -0.699 0.000 2.393 95 M HA 0.257 4.718 4.480 -0.032 0.000 0.316 95 M C -1.441 174.429 176.300 -0.717 0.000 1.087 95 M CA -0.611 54.262 55.300 -0.713 0.000 0.937 95 M CB 1.616 33.623 32.600 -0.989 0.000 1.668 95 M HN 0.603 nan 8.290 nan 0.000 0.438 96 H N 2.971 121.926 119.070 -0.191 0.000 2.489 96 H HA 0.641 5.181 4.556 -0.028 0.000 0.343 96 H C -1.332 173.983 175.328 -0.022 0.000 1.086 96 H CA -0.471 55.544 56.048 -0.055 0.000 1.198 96 H CB 2.269 32.029 29.762 -0.004 0.000 1.490 96 H HN 0.521 nan 8.280 nan 0.000 0.504 97 V N 2.181 122.170 119.914 0.124 0.000 3.007 97 V HA 0.693 4.794 4.120 -0.032 0.000 0.311 97 V C 0.005 176.230 176.094 0.218 0.000 1.120 97 V CA -0.476 61.892 62.300 0.113 0.000 0.980 97 V CB 2.434 34.296 31.823 0.064 0.000 1.033 97 V HN 0.907 nan 8.190 nan 0.000 0.429 98 G N 1.388 110.292 108.800 0.174 0.000 2.557 98 G HA2 0.461 4.402 3.960 -0.032 0.000 0.302 98 G HA3 0.461 4.402 3.960 -0.032 0.000 0.302 98 G C 0.823 175.832 174.900 0.182 0.000 1.311 98 G CA 0.281 45.528 45.100 0.245 0.000 1.030 98 G HN 1.190 nan 8.290 nan 0.000 0.509 99 S N -1.495 114.320 115.700 0.191 0.000 2.501 99 S HA 0.235 4.686 4.470 -0.032 0.000 0.220 99 S C 0.396 175.058 174.600 0.104 0.000 0.997 99 S CA 0.404 58.684 58.200 0.135 0.000 0.919 99 S CB -0.537 62.744 63.200 0.136 0.000 0.778 99 S HN 0.656 nan 8.310 nan 0.000 0.523 100 L N -1.659 119.623 121.223 0.098 0.000 2.568 100 L HA 0.659 4.980 4.340 -0.032 0.000 0.257 100 L C -0.069 176.831 176.870 0.049 0.000 1.024 100 L CA -0.853 54.027 54.840 0.068 0.000 0.854 100 L CB 0.002 42.096 42.059 0.057 0.000 1.460 100 L HN -0.291 nan 8.230 nan 0.000 0.409 101 D N 1.501 121.923 120.400 0.036 0.000 2.191 101 D HA -0.155 4.466 4.640 -0.032 0.000 0.195 101 D C 1.879 178.167 176.300 -0.019 0.000 1.003 101 D CA 2.303 56.315 54.000 0.019 0.000 0.867 101 D CB -0.095 40.716 40.800 0.018 0.000 0.926 101 D HN 0.976 nan 8.370 nan 0.000 0.450 102 G N -0.269 108.514 108.800 -0.030 0.000 2.776 102 G HA2 -0.084 3.858 3.960 -0.032 0.000 0.209 102 G HA3 -0.084 3.858 3.960 -0.032 0.000 0.209 102 G C 0.458 175.288 174.900 -0.118 0.000 1.145 102 G CA 0.348 45.403 45.100 -0.075 0.000 0.791 102 G HN 0.432 nan 8.290 nan 0.000 0.530 103 Q N -3.569 116.168 119.800 -0.105 0.000 2.575 103 Q HA 0.581 4.902 4.340 -0.032 0.000 0.290 103 Q C 0.047 175.911 176.000 -0.227 0.000 0.963 103 Q CA -0.465 55.196 55.803 -0.238 0.000 0.783 103 Q CB 1.389 30.027 28.738 -0.166 0.000 1.467 103 Q HN 0.379 nan 8.270 nan 0.000 0.402 104 G N 0.536 109.004 108.800 -0.553 0.000 3.382 104 G HA2 -0.136 3.805 3.960 -0.032 0.000 0.214 104 G HA3 -0.136 3.805 3.960 -0.032 0.000 0.214 104 G C 0.027 174.729 174.900 -0.329 0.000 1.025 104 G CA 0.146 45.048 45.100 -0.330 0.000 0.869 104 G HN 1.087 nan 8.290 nan 0.000 0.458 105 S N 0.517 116.066 115.700 -0.252 0.000 2.614 105 S HA 0.601 5.052 4.470 -0.032 0.000 0.265 105 S C 0.833 175.375 174.600 -0.096 0.000 1.303 105 S CA 0.498 58.705 58.200 0.012 0.000 1.000 105 S CB 2.039 65.437 63.200 0.330 0.000 0.935 105 S HN 0.364 nan 8.310 nan 0.000 0.551 106 E N 0.409 120.665 120.200 0.093 0.000 2.099 106 E HA 0.031 4.362 4.350 -0.032 0.000 0.191 106 E C -0.123 176.447 176.600 -0.049 0.000 0.962 106 E CA 0.536 56.963 56.400 0.044 0.000 0.826 106 E CB -0.171 29.540 29.700 0.018 0.000 0.788 106 E HN 0.744 nan 8.360 nan 0.000 0.461 107 H N 0.679 119.828 119.070 0.130 0.000 2.551 107 H HA 0.180 4.716 4.556 -0.032 0.000 0.358 107 H C 0.090 175.544 175.328 0.209 0.000 1.151 107 H CA 0.410 56.534 56.048 0.127 0.000 1.374 107 H CB 1.057 30.911 29.762 0.153 0.000 1.473 107 H HN 0.009 nan 8.280 nan 0.000 0.574 108 T N -1.140 113.502 114.554 0.146 0.000 2.906 108 T HA 0.617 4.948 4.350 -0.032 0.000 0.295 108 T C -0.973 173.683 174.700 -0.073 0.000 1.075 108 T CA -0.993 61.094 62.100 -0.020 0.000 1.005 108 T CB 1.208 70.011 68.868 -0.109 0.000 1.136 108 T HN 0.277 nan 8.240 nan 0.000 0.498 109 V N 2.383 122.208 119.914 -0.148 0.000 2.376 109 V HA 0.369 4.470 4.120 -0.032 0.000 0.287 109 V C -0.556 175.452 176.094 -0.144 0.000 1.015 109 V CA -0.595 61.602 62.300 -0.171 0.000 0.834 109 V CB 0.827 32.596 31.823 -0.089 0.000 1.001 109 V HN 1.129 nan 8.190 nan 0.000 0.428 110 D N 4.932 125.255 120.400 -0.129 0.000 2.723 110 D HA -0.173 4.448 4.640 -0.032 0.000 0.236 110 D C 1.086 177.339 176.300 -0.078 0.000 1.138 110 D CA 0.917 54.877 54.000 -0.068 0.000 0.676 110 D CB -0.417 40.367 40.800 -0.028 0.000 1.069 110 D HN 0.818 nan 8.370 nan 0.000 0.430 111 K N -2.657 117.682 120.400 -0.101 0.000 3.584 111 K HA -0.248 4.053 4.320 -0.032 0.000 0.300 111 K C 0.599 177.109 176.600 -0.151 0.000 1.285 111 K CA 1.285 57.507 56.287 -0.107 0.000 1.008 111 K CB -1.091 31.364 32.500 -0.075 0.000 1.271 111 K HN 0.517 nan 8.250 nan 0.000 0.447 112 K N 2.573 122.856 120.400 -0.196 0.000 2.322 112 K HA 0.126 4.427 4.320 -0.032 0.000 0.283 112 K C -0.457 175.922 176.600 -0.369 0.000 1.042 112 K CA 0.198 56.310 56.287 -0.291 0.000 0.958 112 K CB 0.448 32.729 32.500 -0.364 0.000 0.984 112 K HN 0.008 nan 8.250 nan 0.000 0.473 113 K N 3.641 123.824 120.400 -0.362 0.000 2.213 113 K HA 0.180 4.481 4.320 -0.032 0.000 0.270 113 K C -0.745 175.624 176.600 -0.385 0.000 1.002 113 K CA -0.548 55.528 56.287 -0.352 0.000 0.868 113 K CB 0.820 33.084 32.500 -0.393 0.000 1.093 113 K HN 0.361 nan 8.250 nan 0.000 0.454 114 Y N 0.456 120.587 120.300 -0.283 0.000 2.295 114 Y HA 0.067 4.597 4.550 -0.033 0.000 0.331 114 Y C 1.585 177.415 175.900 -0.117 0.000 1.311 114 Y CA 0.198 58.183 58.100 -0.191 0.000 1.430 114 Y CB 0.859 39.216 38.460 -0.172 0.000 1.339 114 Y HN 0.757 nan 8.280 nan 0.000 0.552 115 A N 1.197 124.089 122.820 0.120 0.000 2.019 115 A HA 0.287 4.588 4.320 -0.032 0.000 0.219 115 A C 0.795 178.418 177.584 0.065 0.000 1.164 115 A CA 1.705 53.780 52.037 0.064 0.000 0.644 115 A CB -0.594 18.457 19.000 0.085 0.000 0.805 115 A HN 0.801 nan 8.150 nan 0.000 0.449 116 A N -1.986 120.902 122.820 0.114 0.000 2.544 116 A HA 0.645 4.946 4.320 -0.032 0.000 0.291 116 A C -1.036 176.632 177.584 0.140 0.000 1.055 116 A CA -0.214 51.870 52.037 0.079 0.000 0.651 116 A CB 0.595 19.590 19.000 -0.007 0.000 1.296 116 A HN 0.223 nan 8.150 nan 0.000 0.431 117 E N 0.160 120.413 120.200 0.087 0.000 2.290 117 E HA 0.561 4.892 4.350 -0.032 0.000 0.274 117 E C -1.970 174.597 176.600 -0.053 0.000 0.889 117 E CA -0.654 55.787 56.400 0.068 0.000 0.760 117 E CB 1.528 31.305 29.700 0.127 0.000 1.206 117 E HN 0.482 nan 8.360 nan 0.000 0.419 118 L N 3.511 124.724 121.223 -0.016 0.000 2.322 118 L HA 0.415 4.736 4.340 -0.032 0.000 0.279 118 L C -0.813 176.188 176.870 0.218 0.000 1.036 118 L CA -0.290 54.565 54.840 0.025 0.000 0.807 118 L CB 1.238 43.338 42.059 0.068 0.000 1.226 118 L HN 0.627 nan 8.230 nan 0.000 0.433 119 H N 4.286 123.493 119.070 0.228 0.000 2.860 119 H HA 0.397 4.934 4.556 -0.032 0.000 0.312 119 H C -1.004 174.436 175.328 0.186 0.000 0.995 119 H CA -0.927 55.282 56.048 0.267 0.000 1.311 119 H CB 1.300 31.288 29.762 0.377 0.000 1.478 119 H HN 0.265 nan 8.280 nan 0.000 0.508 120 L N 4.702 126.062 121.223 0.228 0.000 2.270 120 L HA 0.170 4.491 4.340 -0.032 0.000 0.286 120 L C -0.223 176.586 176.870 -0.101 0.000 1.059 120 L CA -0.381 54.482 54.840 0.038 0.000 0.839 120 L CB 0.839 42.951 42.059 0.087 0.000 1.221 120 L HN 0.381 nan 8.230 nan 0.000 0.431 121 V N 3.282 123.123 119.914 -0.122 0.000 2.432 121 V HA 0.282 4.383 4.120 -0.032 0.000 0.271 121 V C -0.219 175.753 176.094 -0.204 0.000 1.046 121 V CA -0.526 61.733 62.300 -0.067 0.000 0.945 121 V CB 0.256 32.136 31.823 0.095 0.000 0.992 121 V HN 0.646 nan 8.190 nan 0.000 0.471 122 H N 3.796 122.910 119.070 0.073 0.000 2.622 122 H HA 0.631 5.170 4.556 -0.029 0.000 0.363 122 H C -0.624 174.885 175.328 0.301 0.000 1.151 122 H CA -0.632 55.469 56.048 0.088 0.000 1.184 122 H CB 1.625 31.404 29.762 0.028 0.000 1.643 122 H HN 0.790 nan 8.280 nan 0.000 0.531 123 W N 1.515 123.043 121.300 0.380 0.000 2.736 123 W HA 0.408 5.049 4.660 -0.033 0.000 0.335 123 W C -0.717 175.804 176.519 0.004 0.000 1.059 123 W CA -0.970 56.567 57.345 0.320 0.000 1.226 123 W CB 0.893 30.599 29.460 0.410 0.000 1.416 123 W HN 0.458 nan 8.180 nan 0.000 0.505 124 N N 3.480 122.049 118.700 -0.219 0.000 2.429 124 N HA -0.039 4.682 4.740 -0.032 0.000 0.271 124 N C 0.733 176.060 175.510 -0.304 0.000 1.272 124 N CA 0.708 53.255 53.050 -0.838 0.000 0.921 124 N CB 0.768 38.871 38.487 -0.641 0.000 1.128 124 N HN 0.543 nan 8.380 nan 0.000 0.481 128 Y N 0.745 121.105 120.300 0.101 0.000 2.457 128 Y HA 0.215 4.745 4.550 -0.032 0.000 0.263 128 Y C 1.735 177.685 175.900 0.083 0.000 1.164 128 Y CA 0.671 58.823 58.100 0.088 0.000 1.274 128 Y CB 0.640 39.143 38.460 0.072 0.000 1.097 128 Y HN 0.334 nan 8.280 nan 0.000 0.523 129 G N 0.571 109.526 108.800 0.258 0.000 2.640 129 G HA2 -0.329 3.613 3.960 -0.032 0.000 0.226 129 G HA3 -0.329 3.613 3.960 -0.032 0.000 0.226 129 G C -0.032 174.855 174.900 -0.022 0.000 1.222 129 G CA 0.653 45.844 45.100 0.152 0.000 0.729 129 G HN 0.496 nan 8.290 nan 0.000 0.516 130 D N -2.110 118.095 120.400 -0.325 0.000 2.692 130 D HA 0.523 5.144 4.640 -0.032 0.000 0.290 130 D C 0.519 176.223 176.300 -0.993 0.000 1.281 130 D CA -0.134 53.268 54.000 -0.997 0.000 0.804 130 D CB -0.274 40.237 40.800 -0.483 0.000 1.331 130 D HN 0.317 nan 8.370 nan 0.000 0.432 131 F N 1.109 120.223 119.950 -1.393 0.000 2.046 131 F HA 0.062 4.568 4.527 -0.035 0.000 0.297 131 F C 2.288 177.896 175.800 -0.320 0.000 1.123 131 F CA 2.815 60.347 58.000 -0.780 0.000 1.199 131 F CB -0.764 37.901 39.000 -0.559 0.000 0.972 131 F HN 0.555 nan 8.300 nan 0.000 0.474 132 G N -0.253 108.371 108.800 -0.293 0.000 2.469 132 G HA2 -0.377 3.565 3.960 -0.032 0.000 0.219 132 G HA3 -0.377 3.565 3.960 -0.032 0.000 0.219 132 G C 1.793 176.532 174.900 -0.268 0.000 1.150 132 G CA 1.093 46.018 45.100 -0.291 0.000 0.763 132 G HN 0.429 nan 8.290 nan 0.000 0.561 133 K N 0.520 120.793 120.400 -0.211 0.000 2.057 133 K HA 0.123 4.424 4.320 -0.032 0.000 0.206 133 K C 2.798 179.290 176.600 -0.180 0.000 1.050 133 K CA 1.133 57.328 56.287 -0.154 0.000 0.935 133 K CB -0.294 32.161 32.500 -0.074 0.000 0.715 133 K HN 0.207 nan 8.250 nan 0.000 0.439 134 A N 1.061 123.809 122.820 -0.121 0.000 1.933 134 A HA -0.113 4.188 4.320 -0.032 0.000 0.218 134 A C 2.135 179.624 177.584 -0.158 0.000 1.175 134 A CA 1.678 53.708 52.037 -0.012 0.000 0.628 134 A CB -0.814 18.371 19.000 0.308 0.000 0.814 134 A HN 0.314 nan 8.150 nan 0.000 0.444 135 V N -2.430 117.306 119.914 -0.296 0.000 3.241 135 V HA -0.198 3.903 4.120 -0.032 0.000 0.269 135 V C 1.602 177.567 176.094 -0.214 0.000 1.151 135 V CA 2.069 64.193 62.300 -0.293 0.000 1.158 135 V CB -1.093 30.452 31.823 -0.464 0.000 0.764 135 V HN 0.639 nan 8.190 nan 0.000 0.508 136 Q N -0.343 119.320 119.800 -0.227 0.000 2.392 136 Q HA 0.182 4.503 4.340 -0.032 0.000 0.203 136 Q C 0.393 176.260 176.000 -0.222 0.000 0.917 136 Q CA 0.178 55.863 55.803 -0.196 0.000 0.939 136 Q CB 0.239 28.865 28.738 -0.187 0.000 1.063 136 Q HN 0.607 nan 8.270 nan 0.000 0.516 137 Q N -0.167 119.457 119.800 -0.294 0.000 2.266 137 Q HA 0.198 4.519 4.340 -0.032 0.000 0.261 137 Q C -1.968 173.957 176.000 -0.124 0.000 0.985 137 Q CA -2.266 53.346 55.803 -0.318 0.000 0.873 137 Q CB 1.171 29.440 28.738 -0.782 0.000 1.306 137 Q HN -0.104 nan 8.270 nan 0.000 0.447 138 P HA -0.103 nan 4.420 nan 0.000 0.221 138 P C 0.099 177.436 177.300 0.061 0.000 1.150 138 P CA 1.140 64.247 63.100 0.011 0.000 0.800 138 P CB 0.367 32.081 31.700 0.024 0.000 0.787 139 D N -1.867 118.605 120.400 0.120 0.000 2.670 139 D HA 0.141 4.762 4.640 -0.032 0.000 0.255 139 D C 1.394 177.912 176.300 0.365 0.000 1.286 139 D CA -0.363 53.770 54.000 0.223 0.000 0.830 139 D CB -0.801 40.141 40.800 0.236 0.000 1.065 139 D HN 0.029 nan 8.370 nan 0.000 0.486 140 G N 0.155 109.116 108.800 0.268 0.000 2.551 140 G HA2 0.171 4.112 3.960 -0.032 0.000 0.216 140 G HA3 0.171 4.112 3.960 -0.032 0.000 0.216 140 G C 0.656 175.808 174.900 0.421 0.000 1.137 140 G CA 0.176 45.493 45.100 0.361 0.000 0.798 140 G HN 0.268 nan 8.290 nan 0.000 0.536 141 L N -0.227 121.216 121.223 0.367 0.000 2.333 141 L HA 0.748 5.069 4.340 -0.032 0.000 0.263 141 L C -0.737 176.227 176.870 0.157 0.000 1.014 141 L CA -1.166 53.896 54.840 0.369 0.000 0.820 141 L CB 2.443 44.614 42.059 0.187 0.000 1.352 141 L HN -0.018 nan 8.230 nan 0.000 0.421 142 A N 2.026 124.846 122.820 0.001 0.000 2.410 142 A HA 0.678 4.979 4.320 -0.032 0.000 0.289 142 A C -0.980 176.459 177.584 -0.242 0.000 1.200 142 A CA -0.403 51.392 52.037 -0.402 0.000 0.751 142 A CB 1.217 19.647 19.000 -0.949 0.000 1.161 142 A HN 0.337 nan 8.150 nan 0.000 0.459 143 V N 3.458 123.065 119.914 -0.511 0.000 2.370 143 V HA 0.330 4.431 4.120 -0.032 0.000 0.283 143 V C -0.372 175.516 176.094 -0.344 0.000 1.023 143 V CA -0.496 61.476 62.300 -0.548 0.000 0.857 143 V CB 1.308 32.397 31.823 -1.224 0.000 0.985 143 V HN 0.774 nan 8.190 nan 0.000 0.443 144 L N 5.167 126.371 121.223 -0.031 0.000 2.260 144 L HA 0.703 5.024 4.340 -0.032 0.000 0.289 144 L C 0.711 177.696 176.870 0.191 0.000 1.057 144 L CA 0.459 55.336 54.840 0.063 0.000 0.811 144 L CB 0.824 42.952 42.059 0.114 0.000 1.184 144 L HN 0.718 nan 8.230 nan 0.000 0.429 145 G N 6.402 115.347 108.800 0.241 0.000 2.322 145 G HA2 0.594 4.535 3.960 -0.032 0.000 0.309 145 G HA3 0.594 4.535 3.960 -0.032 0.000 0.309 145 G C -0.743 174.123 174.900 -0.056 0.000 1.121 145 G CA -0.375 44.886 45.100 0.269 0.000 0.886 145 G HN 0.560 nan 8.290 nan 0.000 0.447 146 I N 2.268 122.803 120.570 -0.058 0.000 2.439 146 I HA 0.299 4.450 4.170 -0.032 0.000 0.285 146 I C -0.659 175.364 176.117 -0.156 0.000 1.021 146 I CA -0.654 60.569 61.300 -0.128 0.000 1.091 146 I CB 1.690 39.701 38.000 0.019 0.000 1.242 146 I HN 0.250 nan 8.210 nan 0.000 0.439 147 F N 5.989 125.879 119.950 -0.100 0.000 2.410 147 F HA 0.375 4.882 4.527 -0.032 0.000 0.334 147 F C 0.024 175.732 175.800 -0.153 0.000 1.134 147 F CA -0.379 57.476 58.000 -0.241 0.000 1.227 147 F CB 0.459 38.950 39.000 -0.848 0.000 1.194 147 F HN 0.160 nan 8.300 nan 0.000 0.571 148 L N 2.386 123.708 121.223 0.165 0.000 2.341 148 L HA 0.460 4.781 4.340 -0.032 0.000 0.278 148 L C -0.379 176.618 176.870 0.212 0.000 1.005 148 L CA -0.681 54.238 54.840 0.133 0.000 0.818 148 L CB 1.714 43.818 42.059 0.075 0.000 1.259 148 L HN 0.518 nan 8.230 nan 0.000 0.418 149 K N 2.284 122.800 120.400 0.194 0.000 2.378 149 K HA 0.620 4.921 4.320 -0.032 0.000 0.252 149 K C -1.158 175.521 176.600 0.130 0.000 0.931 149 K CA -0.719 55.691 56.287 0.206 0.000 0.794 149 K CB 2.029 34.675 32.500 0.243 0.000 1.181 149 K HN 0.307 nan 8.250 nan 0.000 0.425 150 V N 3.389 123.365 119.914 0.103 0.000 2.599 150 V HA 0.300 4.401 4.120 -0.032 0.000 0.300 150 V C 0.973 177.112 176.094 0.076 0.000 1.034 150 V CA 1.169 63.521 62.300 0.086 0.000 1.115 150 V CB 0.477 32.341 31.823 0.069 0.000 0.934 150 V HN 1.077 nan 8.190 nan 0.000 0.485 151 G N 3.566 112.411 108.800 0.075 0.000 2.704 151 G HA2 0.369 4.310 3.960 -0.032 0.000 0.118 151 G HA3 0.369 4.310 3.960 -0.032 0.000 0.118 151 G C -0.328 174.610 174.900 0.063 0.000 1.197 151 G CA 0.135 45.273 45.100 0.064 0.000 1.152 151 G HN 0.880 nan 8.290 nan 0.000 0.571 152 S N 0.217 115.952 115.700 0.060 0.000 2.592 152 S HA 0.646 5.097 4.470 -0.032 0.000 0.271 152 S C 0.612 175.255 174.600 0.073 0.000 1.326 152 S CA 0.435 58.670 58.200 0.059 0.000 1.024 152 S CB 1.314 64.543 63.200 0.049 0.000 0.921 152 S HN 1.924 nan 8.310 nan 0.000 0.527 153 A N 1.447 124.310 122.820 0.073 0.000 2.540 153 A HA 0.341 4.642 4.320 -0.032 0.000 0.239 153 A C 0.337 177.978 177.584 0.095 0.000 1.061 153 A CA -0.141 51.949 52.037 0.088 0.000 0.758 153 A CB -0.258 18.787 19.000 0.075 0.000 0.991 153 A HN 0.758 nan 8.150 nan 0.000 0.502 154 K N 3.657 124.131 120.400 0.123 0.000 2.281 154 K HA 0.448 4.749 4.320 -0.032 0.000 0.272 154 K C -2.214 174.471 176.600 0.140 0.000 1.048 154 K CA -2.253 54.111 56.287 0.128 0.000 0.898 154 K CB 1.130 33.720 32.500 0.150 0.000 1.128 154 K HN 0.284 nan 8.250 nan 0.000 0.460 155 P HA -0.184 nan 4.420 nan 0.000 0.216 155 P C 0.907 178.305 177.300 0.163 0.000 1.154 155 P CA 1.514 64.682 63.100 0.113 0.000 0.865 155 P CB 0.245 31.992 31.700 0.080 0.000 0.789 156 G N -0.654 108.256 108.800 0.182 0.000 2.422 156 G HA2 -0.214 3.727 3.960 -0.032 0.000 0.218 156 G HA3 -0.214 3.727 3.960 -0.032 0.000 0.218 156 G C 1.438 176.585 174.900 0.410 0.000 1.146 156 G CA 0.553 45.819 45.100 0.276 0.000 0.769 156 G HN 0.238 nan 8.290 nan 0.000 0.547 157 L N -0.362 121.065 121.223 0.341 0.000 2.156 157 L HA -0.011 4.310 4.340 -0.032 0.000 0.208 157 L C 2.847 179.928 176.870 0.352 0.000 1.095 157 L CA 0.888 55.980 54.840 0.419 0.000 0.770 157 L CB -0.327 41.992 42.059 0.433 0.000 0.914 157 L HN 0.198 nan 8.230 nan 0.000 0.439 158 Q N 0.832 120.778 119.800 0.243 0.000 2.197 158 Q HA -0.243 4.078 4.340 -0.032 0.000 0.207 158 Q C 2.020 178.103 176.000 0.139 0.000 0.984 158 Q CA 1.687 57.577 55.803 0.144 0.000 0.869 158 Q CB 0.007 28.811 28.738 0.109 0.000 0.906 158 Q HN 0.126 nan 8.270 nan 0.000 0.426 159 K N -1.147 119.389 120.400 0.226 0.000 2.063 159 K HA -0.077 4.224 4.320 -0.032 0.000 0.208 159 K C 1.847 178.607 176.600 0.266 0.000 1.048 159 K CA 1.300 57.736 56.287 0.249 0.000 0.928 159 K CB -0.400 32.346 32.500 0.409 0.000 0.713 159 K HN 0.101 nan 8.250 nan 0.000 0.442 160 V N -0.266 119.776 119.914 0.214 0.000 2.379 160 V HA -0.173 3.928 4.120 -0.032 0.000 0.245 160 V C 2.110 178.082 176.094 -0.203 0.000 1.044 160 V CA 1.227 63.499 62.300 -0.047 0.000 1.036 160 V CB -0.294 31.534 31.823 0.007 0.000 0.664 160 V HN 0.026 nan 8.190 nan 0.000 0.453 161 V N 0.501 120.305 119.914 -0.182 0.000 2.282 161 V HA -0.316 3.785 4.120 -0.032 0.000 0.249 161 V C 2.270 178.220 176.094 -0.239 0.000 1.057 161 V CA 2.349 64.419 62.300 -0.382 0.000 1.032 161 V CB -0.737 30.905 31.823 -0.302 0.000 0.645 161 V HN 0.575 nan 8.190 nan 0.000 0.447 162 D N -0.789 119.546 120.400 -0.108 0.000 2.263 162 D HA -0.112 4.510 4.640 -0.032 0.000 0.208 162 D C 1.832 178.085 176.300 -0.078 0.000 0.971 162 D CA 1.104 55.064 54.000 -0.067 0.000 0.867 162 D CB 0.079 40.878 40.800 -0.003 0.000 0.929 162 D HN 0.395 nan 8.370 nan 0.000 0.492 163 V N 0.301 120.149 119.914 -0.111 0.000 3.644 163 V HA 0.044 4.145 4.120 -0.032 0.000 0.267 163 V C 2.117 178.071 176.094 -0.234 0.000 1.277 163 V CA 0.165 62.382 62.300 -0.137 0.000 1.096 163 V CB 0.103 31.865 31.823 -0.102 0.000 0.828 163 V HN 0.108 nan 8.190 nan 0.000 0.446 164 L N -0.214 120.833 121.223 -0.294 0.000 2.089 164 L HA -0.243 4.078 4.340 -0.032 0.000 0.213 164 L C 2.194 178.943 176.870 -0.201 0.000 1.079 164 L CA 2.039 56.697 54.840 -0.303 0.000 0.758 164 L CB -0.657 41.200 42.059 -0.337 0.000 0.891 164 L HN 0.355 nan 8.230 nan 0.000 0.433 165 D N -0.720 119.587 120.400 -0.156 0.000 2.310 165 D HA -0.095 4.526 4.640 -0.032 0.000 0.212 165 D C 2.170 178.412 176.300 -0.097 0.000 0.965 165 D CA 0.812 54.745 54.000 -0.112 0.000 0.879 165 D CB 0.291 41.038 40.800 -0.089 0.000 0.921 165 D HN 0.224 nan 8.370 nan 0.000 0.510 166 S N 0.119 115.753 115.700 -0.110 0.000 2.496 166 S HA 0.016 4.467 4.470 -0.032 0.000 0.224 166 S C 1.603 176.143 174.600 -0.100 0.000 0.996 166 S CA 0.099 58.244 58.200 -0.092 0.000 0.927 166 S CB 0.303 63.450 63.200 -0.089 0.000 0.774 166 S HN 0.424 nan 8.310 nan 0.000 0.524 167 I N -1.646 118.847 120.570 -0.128 0.000 3.326 167 I HA 0.446 4.597 4.170 -0.032 0.000 0.336 167 I C 0.996 177.057 176.117 -0.094 0.000 1.543 167 I CA -0.379 60.851 61.300 -0.116 0.000 1.013 167 I CB 0.269 38.172 38.000 -0.163 0.000 1.468 167 I HN -0.104 nan 8.210 nan 0.000 0.515 168 K N 1.992 122.343 120.400 -0.081 0.000 2.074 168 K HA -0.091 4.210 4.320 -0.032 0.000 0.209 168 K C 0.804 177.377 176.600 -0.044 0.000 1.048 168 K CA 2.077 58.326 56.287 -0.065 0.000 0.926 168 K CB 0.048 32.515 32.500 -0.055 0.000 0.713 168 K HN 0.705 nan 8.250 nan 0.000 0.444 169 T N -1.633 112.899 114.554 -0.036 0.000 2.932 169 T HA 0.236 4.567 4.350 -0.032 0.000 0.289 169 T C -0.665 174.024 174.700 -0.018 0.000 1.039 169 T CA -1.128 60.960 62.100 -0.020 0.000 1.024 169 T CB 1.805 70.664 68.868 -0.015 0.000 1.090 169 T HN 0.082 nan 8.240 nan 0.000 0.496 170 K N 0.247 120.641 120.400 -0.009 0.000 2.504 170 K HA 0.249 4.550 4.320 -0.032 0.000 0.278 170 K C 1.413 177.999 176.600 -0.023 0.000 1.025 170 K CA 1.430 57.707 56.287 -0.018 0.000 1.093 170 K CB -0.671 31.811 32.500 -0.031 0.000 0.873 170 K HN 1.131 nan 8.250 nan 0.000 0.483 171 G N 3.373 112.162 108.800 -0.019 0.000 2.258 171 G HA2 -0.247 3.695 3.960 -0.032 0.000 0.233 171 G HA3 -0.247 3.695 3.960 -0.032 0.000 0.233 171 G C -0.257 174.631 174.900 -0.020 0.000 1.006 171 G CA -0.011 45.078 45.100 -0.017 0.000 0.620 171 G HN 0.604 nan 8.290 nan 0.000 0.511 172 K N 1.483 121.867 120.400 -0.027 0.000 2.326 172 K HA 0.525 4.826 4.320 -0.032 0.000 0.275 172 K C 0.325 176.897 176.600 -0.048 0.000 1.018 172 K CA 0.740 57.005 56.287 -0.037 0.000 0.962 172 K CB 1.268 33.741 32.500 -0.045 0.000 0.953 172 K HN 0.646 nan 8.250 nan 0.000 0.475 173 S N -0.065 115.604 115.700 -0.052 0.000 2.607 173 S HA 0.836 5.287 4.470 -0.032 0.000 0.273 173 S C -1.348 173.212 174.600 -0.067 0.000 1.148 173 S CA -1.052 57.107 58.200 -0.067 0.000 0.833 173 S CB 2.156 65.329 63.200 -0.046 0.000 1.130 173 S HN 0.686 nan 8.310 nan 0.000 0.470 174 A N 0.559 123.333 122.820 -0.077 0.000 2.594 174 A HA 0.670 4.971 4.320 -0.032 0.000 0.295 174 A C -1.080 176.504 177.584 -0.000 0.000 1.071 174 A CA -0.669 51.342 52.037 -0.043 0.000 0.685 174 A CB 1.240 20.204 19.000 -0.060 0.000 1.285 174 A HN 0.917 nan 8.150 nan 0.000 0.405 175 D N 0.116 120.532 120.400 0.026 0.000 2.488 175 D HA 0.121 4.742 4.640 -0.032 0.000 0.238 175 D C -1.027 175.364 176.300 0.151 0.000 1.138 175 D CA 0.892 54.922 54.000 0.049 0.000 0.873 175 D CB 0.294 41.107 40.800 0.022 0.000 1.183 175 D HN 0.340 nan 8.370 nan 0.000 0.458 176 F N 2.673 122.556 119.950 -0.113 0.000 2.605 176 F HA 0.078 4.595 4.527 -0.018 0.000 0.391 176 F C 0.153 175.895 175.800 -0.098 0.000 1.429 176 F CA -0.438 57.481 58.000 -0.135 0.000 1.138 176 F CB 0.130 38.998 39.000 -0.220 0.000 1.198 176 F HN 0.167 nan 8.300 nan 0.000 0.516 177 T N -1.675 112.808 114.554 -0.120 0.000 2.813 177 T HA 0.159 4.490 4.350 -0.032 0.000 0.297 177 T C 0.751 175.353 174.700 -0.163 0.000 1.036 177 T CA -0.138 61.893 62.100 -0.116 0.000 1.044 177 T CB 0.621 69.452 68.868 -0.061 0.000 0.993 177 T HN 0.362 nan 8.240 nan 0.000 0.535 178 N N -0.998 117.648 118.700 -0.090 0.000 2.741 178 N HA -0.180 4.541 4.740 -0.032 0.000 0.250 178 N C -0.838 174.627 175.510 -0.075 0.000 1.115 178 N CA 0.502 53.509 53.050 -0.072 0.000 0.724 178 N CB -1.618 36.826 38.487 -0.072 0.000 1.090 178 N HN 0.705 nan 8.380 nan 0.000 0.558 179 F N 2.133 121.927 119.950 -0.259 0.000 2.405 179 F HA 0.334 4.847 4.527 -0.023 0.000 0.355 179 F C 0.247 176.051 175.800 0.007 0.000 1.121 179 F CA -1.333 56.522 58.000 -0.243 0.000 1.112 179 F CB 0.802 39.566 39.000 -0.393 0.000 1.126 179 F HN -0.128 nan 8.300 nan 0.000 0.481 180 D N 8.805 128.813 120.400 -0.654 0.000 2.396 180 D HA 0.253 4.874 4.640 -0.032 0.000 0.225 180 D C -1.762 174.057 176.300 -0.801 0.000 1.121 180 D CA -2.408 51.295 54.000 -0.495 0.000 0.853 180 D CB 1.531 42.167 40.800 -0.273 0.000 1.043 180 D HN 0.330 nan 8.370 nan 0.000 0.500 181 P HA -0.046 nan 4.420 nan 0.000 0.239 181 P C 0.941 178.211 177.300 -0.051 0.000 1.184 181 P CA 0.272 63.149 63.100 -0.372 0.000 0.760 181 P CB 0.411 31.857 31.700 -0.423 0.000 0.884 182 R N -0.143 120.368 120.500 0.018 0.000 2.189 182 R HA 0.013 4.334 4.340 -0.032 0.000 0.223 182 R C 2.464 178.785 176.300 0.036 0.000 1.092 182 R CA 1.189 57.353 56.100 0.107 0.000 0.989 182 R CB -0.892 29.446 30.300 0.064 0.000 0.876 182 R HN 0.228 nan 8.270 nan 0.000 0.457 183 G N 0.360 109.141 108.800 -0.031 0.000 2.679 183 G HA2 -0.112 3.829 3.960 -0.032 0.000 0.212 183 G HA3 -0.112 3.829 3.960 -0.032 0.000 0.212 183 G C 1.101 176.056 174.900 0.093 0.000 1.137 183 G CA 0.153 45.263 45.100 0.017 0.000 0.787 183 G HN 0.180 nan 8.290 nan 0.000 0.534 184 L N 0.053 121.346 121.223 0.117 0.000 2.667 184 L HA 0.398 4.719 4.340 -0.032 0.000 0.232 184 L C 0.329 177.272 176.870 0.123 0.000 1.138 184 L CA -0.179 54.760 54.840 0.166 0.000 0.921 184 L CB 0.123 42.320 42.059 0.230 0.000 1.180 184 L HN 0.060 nan 8.230 nan 0.000 0.487 185 L N 1.143 122.421 121.223 0.093 0.000 2.334 185 L HA 0.461 4.782 4.340 -0.032 0.000 0.275 185 L C -2.003 174.890 176.870 0.038 0.000 1.036 185 L CA -1.850 53.027 54.840 0.061 0.000 0.807 185 L CB 1.266 43.348 42.059 0.039 0.000 1.231 185 L HN -0.169 nan 8.230 nan 0.000 0.438 186 P HA 0.174 nan 4.420 nan 0.000 0.282 186 P C -0.132 177.164 177.300 -0.008 0.000 1.287 186 P CA -0.472 62.634 63.100 0.010 0.000 0.792 186 P CB 1.054 32.753 31.700 -0.001 0.000 1.163 187 E N -0.474 119.717 120.200 -0.014 0.000 2.031 187 E HA -0.079 4.252 4.350 -0.032 0.000 0.193 187 E C 0.887 177.463 176.600 -0.040 0.000 0.994 187 E CA 1.113 57.499 56.400 -0.025 0.000 0.800 187 E CB -0.338 29.346 29.700 -0.025 0.000 0.752 187 E HN 0.333 nan 8.360 nan 0.000 0.447 188 S N 0.097 115.762 115.700 -0.058 0.000 2.545 188 S HA 0.172 4.623 4.470 -0.032 0.000 0.275 188 S C 0.500 175.059 174.600 -0.067 0.000 1.299 188 S CA -0.460 57.692 58.200 -0.080 0.000 1.048 188 S CB 0.580 63.699 63.200 -0.135 0.000 0.938 188 S HN 0.165 nan 8.310 nan 0.000 0.496 189 L N 3.161 124.357 121.223 -0.044 0.000 2.685 189 L HA 0.270 4.591 4.340 -0.032 0.000 0.233 189 L C -0.177 176.745 176.870 0.088 0.000 1.173 189 L CA -0.207 54.633 54.840 0.000 0.000 0.961 189 L CB -0.121 41.931 42.059 -0.011 0.000 1.217 189 L HN 0.559 nan 8.230 nan 0.000 0.478 190 D N 0.593 120.971 120.400 -0.037 0.000 2.372 190 D HA 0.313 4.934 4.640 -0.032 0.000 0.243 190 D C -0.376 175.907 176.300 -0.029 0.000 1.121 190 D CA 0.480 54.435 54.000 -0.075 0.000 0.898 190 D CB 0.851 41.410 40.800 -0.401 0.000 1.202 190 D HN 0.101 nan 8.370 nan 0.000 0.428 191 Y N -2.204 118.103 120.300 0.011 0.000 2.744 191 Y HA 0.634 5.165 4.550 -0.031 0.000 0.330 191 Y C -1.502 174.439 175.900 0.069 0.000 1.263 191 Y CA -1.433 56.671 58.100 0.007 0.000 1.065 191 Y CB 1.179 39.666 38.460 0.046 0.000 1.306 191 Y HN 0.244 nan 8.280 nan 0.000 0.459 192 W N 0.511 122.068 121.300 0.429 0.000 2.781 192 W HA 0.645 5.286 4.660 -0.033 0.000 0.345 192 W C -0.875 175.903 176.519 0.432 0.000 1.085 192 W CA -0.732 56.792 57.345 0.298 0.000 1.198 192 W CB 2.363 31.983 29.460 0.266 0.000 1.423 192 W HN 0.697 nan 8.180 nan 0.000 0.532 193 T N 2.223 117.138 114.554 0.603 0.000 2.916 193 T HA 0.677 5.008 4.350 -0.032 0.000 0.305 193 T C -1.755 173.208 174.700 0.439 0.000 1.119 193 T CA -0.200 62.175 62.100 0.459 0.000 1.008 193 T CB 1.467 70.569 68.868 0.389 0.000 1.129 193 T HN 0.342 nan 8.240 nan 0.000 0.480 194 Y N 1.492 121.937 120.300 0.241 0.000 2.662 194 Y HA 0.709 5.239 4.550 -0.032 0.000 0.334 194 Y C -3.310 172.724 175.900 0.224 0.000 1.185 194 Y CA -2.228 55.986 58.100 0.190 0.000 1.074 194 Y CB 0.494 39.046 38.460 0.153 0.000 1.330 194 Y HN 0.415 nan 8.280 nan 0.000 0.458 195 P HA 0.539 nan 4.420 nan 0.000 0.286 195 P C -0.450 176.947 177.300 0.161 0.000 1.269 195 P CA 0.401 63.545 63.100 0.074 0.000 0.787 195 P CB 1.940 33.714 31.700 0.124 0.000 0.920 196 G N 1.571 110.462 108.800 0.150 0.000 2.871 196 G HA2 0.628 4.569 3.960 -0.032 0.000 0.282 196 G HA3 0.628 4.569 3.960 -0.032 0.000 0.282 196 G C -0.971 174.109 174.900 0.300 0.000 1.212 196 G CA -0.380 44.925 45.100 0.342 0.000 0.812 196 G HN 0.638 nan 8.290 nan 0.000 0.547 197 S N -1.508 114.436 115.700 0.407 0.000 2.740 197 S HA 0.749 5.200 4.470 -0.032 0.000 0.300 197 S C -0.412 174.401 174.600 0.354 0.000 1.147 197 S CA -0.763 57.597 58.200 0.266 0.000 0.871 197 S CB 1.152 64.450 63.200 0.162 0.000 1.173 197 S HN 0.600 nan 8.310 nan 0.000 0.510 198 L N 1.379 122.690 121.223 0.147 0.000 2.439 198 L HA 0.264 4.585 4.340 -0.032 0.000 0.269 198 L C 1.636 178.584 176.870 0.130 0.000 1.179 198 L CA 0.118 55.023 54.840 0.109 0.000 0.828 198 L CB 1.125 43.160 42.059 -0.041 0.000 1.106 198 L HN 1.124 nan 8.230 nan 0.000 0.467 199 T N -3.537 111.123 114.554 0.176 0.000 3.086 199 T HA 0.076 4.408 4.350 -0.032 0.000 0.250 199 T C 0.499 175.224 174.700 0.043 0.000 1.074 199 T CA 0.071 62.270 62.100 0.164 0.000 0.988 199 T CB -0.197 68.803 68.868 0.219 0.000 0.988 199 T HN 0.696 nan 8.240 nan 0.000 0.530 200 T N -0.928 113.508 114.554 -0.196 0.000 2.907 200 T HA 0.631 4.962 4.350 -0.032 0.000 0.292 200 T C -3.356 170.737 174.700 -1.011 0.000 1.043 200 T CA -2.518 59.151 62.100 -0.720 0.000 1.003 200 T CB 1.682 70.323 68.868 -0.378 0.000 1.084 200 T HN -0.254 nan 8.240 nan 0.000 0.483 201 P HA 0.072 nan 4.420 nan 0.000 0.264 201 P C -1.540 175.114 177.300 -1.076 0.000 1.179 201 P CA -0.856 61.112 63.100 -1.887 0.000 0.763 201 P CB 0.130 30.281 31.700 -2.582 0.000 0.806 202 P HA 0.026 nan 4.420 nan 0.000 0.247 202 P C 0.223 177.163 177.300 -0.600 0.000 1.225 202 P CA 0.358 62.897 63.100 -0.936 0.000 0.768 202 P CB -0.077 31.434 31.700 -0.314 0.000 1.020 203 L N -2.648 118.267 121.223 -0.514 0.000 3.976 203 L HA -0.203 4.118 4.340 -0.032 0.000 0.418 203 L C 0.421 177.227 176.870 -0.107 0.000 1.177 203 L CA 0.071 54.762 54.840 -0.248 0.000 0.968 203 L CB -2.302 39.640 42.059 -0.194 0.000 1.933 203 L HN 0.099 nan 8.230 nan 0.000 0.976 204 L N 1.099 122.250 121.223 -0.120 0.000 2.499 204 L HA 0.011 4.332 4.340 -0.032 0.000 0.273 204 L C 1.232 178.089 176.870 -0.021 0.000 1.195 204 L CA 0.364 55.163 54.840 -0.068 0.000 0.882 204 L CB 0.254 42.250 42.059 -0.105 0.000 1.133 204 L HN 0.166 nan 8.230 nan 0.000 0.483 205 E N 3.295 123.497 120.200 0.005 0.000 1.775 205 E HA 0.039 4.370 4.350 -0.032 0.000 0.266 205 E C 0.275 176.886 176.600 0.018 0.000 1.191 205 E CA -0.209 56.214 56.400 0.039 0.000 1.048 205 E CB 0.034 29.766 29.700 0.054 0.000 1.081 205 E HN 0.712 nan 8.360 nan 0.000 0.434 206 C N -0.174 119.131 119.300 0.007 0.000 3.512 206 C HA 0.399 4.840 4.460 -0.032 0.000 0.276 206 C C 0.400 175.389 174.990 -0.003 0.000 1.592 206 C CA -0.763 58.252 59.018 -0.006 0.000 1.803 206 C CB -0.805 26.909 27.740 -0.043 0.000 2.996 206 C HN 0.408 nan 8.230 nan 0.000 0.590 207 V N 1.394 121.284 119.914 -0.040 0.000 2.555 207 V HA 0.667 4.768 4.120 -0.032 0.000 0.302 207 V C -0.423 175.544 176.094 -0.211 0.000 1.038 207 V CA 0.317 62.507 62.300 -0.183 0.000 0.887 207 V CB 1.868 33.408 31.823 -0.472 0.000 0.991 207 V HN 0.356 nan 8.190 nan 0.000 0.434 208 T N 7.349 121.763 114.554 -0.235 0.000 2.747 208 T HA 0.325 4.656 4.350 -0.032 0.000 0.301 208 T C -0.595 173.900 174.700 -0.343 0.000 0.952 208 T CA 0.295 62.268 62.100 -0.212 0.000 0.983 208 T CB -0.111 68.645 68.868 -0.185 0.000 0.930 208 T HN 0.740 nan 8.240 nan 0.000 0.494 209 W N 3.658 124.743 121.300 -0.358 0.000 2.238 209 W HA 0.503 5.142 4.660 -0.035 0.000 0.321 209 W C 0.122 176.518 176.519 -0.205 0.000 1.293 209 W CA -0.664 56.468 57.345 -0.355 0.000 1.204 209 W CB 0.477 29.543 29.460 -0.656 0.000 1.167 209 W HN 0.468 nan 8.180 nan 0.000 0.553 210 I N 4.763 125.403 120.570 0.116 0.000 2.521 210 I HA 0.152 4.303 4.170 -0.032 0.000 0.277 210 I C -0.861 175.356 176.117 0.168 0.000 1.054 210 I CA -0.736 60.601 61.300 0.062 0.000 1.117 210 I CB 0.844 38.683 38.000 -0.269 0.000 1.217 210 I HN -0.086 nan 8.210 nan 0.000 0.469 211 V N 6.810 126.891 119.914 0.278 0.000 2.350 211 V HA 0.340 4.441 4.120 -0.032 0.000 0.276 211 V C 0.434 176.701 176.094 0.290 0.000 1.028 211 V CA -0.570 61.830 62.300 0.166 0.000 0.860 211 V CB 1.513 33.373 31.823 0.062 0.000 0.990 211 V HN 0.480 nan 8.190 nan 0.000 0.453 212 L N 4.851 126.135 121.223 0.103 0.000 2.455 212 L HA 0.207 4.528 4.340 -0.032 0.000 0.272 212 L C 1.754 178.690 176.870 0.110 0.000 1.174 212 L CA 0.070 54.959 54.840 0.081 0.000 0.869 212 L CB 0.348 42.412 42.059 0.008 0.000 1.130 212 L HN 0.713 nan 8.230 nan 0.000 0.474 213 K N 2.826 123.137 120.400 -0.147 0.000 2.057 213 K HA -0.124 4.177 4.320 -0.032 0.000 0.207 213 K C 0.678 177.249 176.600 -0.048 0.000 1.049 213 K CA 1.137 57.211 56.287 -0.355 0.000 0.931 213 K CB 0.237 32.094 32.500 -1.071 0.000 0.714 213 K HN 0.641 nan 8.250 nan 0.000 0.440 214 E N 2.249 122.394 120.200 -0.092 0.000 2.167 214 E HA 0.169 4.500 4.350 -0.032 0.000 0.284 214 E C -2.415 174.201 176.600 0.026 0.000 1.016 214 E CA -2.607 53.774 56.400 -0.032 0.000 0.817 214 E CB 1.105 30.760 29.700 -0.074 0.000 1.080 214 E HN 0.120 nan 8.360 nan 0.000 0.397 215 P HA 0.109 nan 4.420 nan 0.000 0.277 215 P C -0.056 177.272 177.300 0.048 0.000 1.240 215 P CA -0.210 62.902 63.100 0.020 0.000 0.798 215 P CB 0.797 32.467 31.700 -0.050 0.000 0.979 216 I N -1.570 119.034 120.570 0.057 0.000 2.713 216 I HA 0.432 4.583 4.170 -0.032 0.000 0.300 216 I C 0.171 176.338 176.117 0.084 0.000 1.009 216 I CA -0.547 60.793 61.300 0.066 0.000 1.305 216 I CB 0.963 39.007 38.000 0.073 0.000 1.430 216 I HN 0.109 nan 8.210 nan 0.000 0.546 217 S N 2.991 118.742 115.700 0.084 0.000 2.585 217 S HA 0.673 5.124 4.470 -0.032 0.000 0.277 217 S C -0.365 174.298 174.600 0.105 0.000 1.241 217 S CA -0.641 57.614 58.200 0.093 0.000 1.041 217 S CB 1.521 64.768 63.200 0.079 0.000 0.987 217 S HN 0.583 nan 8.310 nan 0.000 0.512 218 V N 0.912 120.894 119.914 0.113 0.000 2.760 218 V HA 0.731 4.832 4.120 -0.032 0.000 0.309 218 V C 0.048 176.217 176.094 0.125 0.000 1.077 218 V CA -1.167 61.216 62.300 0.138 0.000 0.910 218 V CB 1.239 33.155 31.823 0.156 0.000 1.008 218 V HN 0.866 nan 8.190 nan 0.000 0.424 219 S N 2.366 118.141 115.700 0.125 0.000 2.608 219 S HA 0.265 4.716 4.470 -0.032 0.000 0.261 219 S C 1.436 176.097 174.600 0.103 0.000 1.314 219 S CA 0.169 58.427 58.200 0.097 0.000 0.992 219 S CB 1.187 64.436 63.200 0.081 0.000 0.935 219 S HN 1.602 nan 8.310 nan 0.000 0.564 220 S N 1.110 116.857 115.700 0.078 0.000 2.370 220 S HA -0.193 4.258 4.470 -0.032 0.000 0.226 220 S C 1.447 176.090 174.600 0.071 0.000 1.033 220 S CA 1.387 59.630 58.200 0.072 0.000 1.011 220 S CB -0.956 62.276 63.200 0.052 0.000 0.852 220 S HN 0.822 nan 8.310 nan 0.000 0.457 221 E N 1.827 122.061 120.200 0.056 0.000 2.077 221 E HA -0.123 4.208 4.350 -0.032 0.000 0.193 221 E C 2.391 179.013 176.600 0.036 0.000 0.989 221 E CA 1.415 57.837 56.400 0.036 0.000 0.800 221 E CB -0.398 29.315 29.700 0.022 0.000 0.746 221 E HN 0.659 nan 8.360 nan 0.000 0.452 222 Q N 0.159 120.005 119.800 0.076 0.000 2.020 222 Q HA -0.150 4.171 4.340 -0.032 0.000 0.202 222 Q C 2.434 178.579 176.000 0.242 0.000 0.982 222 Q CA 2.019 57.888 55.803 0.111 0.000 0.838 222 Q CB -0.242 28.640 28.738 0.240 0.000 0.899 222 Q HN 0.361 nan 8.270 nan 0.000 0.423 223 V N -0.704 119.384 119.914 0.289 0.000 2.407 223 V HA -0.235 3.866 4.120 -0.032 0.000 0.248 223 V C 2.192 178.409 176.094 0.206 0.000 1.055 223 V CA 1.380 63.872 62.300 0.320 0.000 1.049 223 V CB -0.980 30.964 31.823 0.200 0.000 0.662 223 V HN 0.271 nan 8.190 nan 0.000 0.455 224 L N -0.145 121.146 121.223 0.114 0.000 1.990 224 L HA -0.220 4.101 4.340 -0.032 0.000 0.213 224 L C 2.897 179.785 176.870 0.031 0.000 1.072 224 L CA 2.300 57.178 54.840 0.063 0.000 0.755 224 L CB -0.624 41.456 42.059 0.035 0.000 0.889 224 L HN 0.291 nan 8.230 nan 0.000 0.432 225 K N -0.647 119.733 120.400 -0.033 0.000 2.147 225 K HA -0.153 4.148 4.320 -0.032 0.000 0.205 225 K C 1.941 178.434 176.600 -0.179 0.000 1.049 225 K CA 1.318 57.517 56.287 -0.146 0.000 0.936 225 K CB -0.199 32.153 32.500 -0.248 0.000 0.722 225 K HN 0.142 nan 8.250 nan 0.000 0.446 226 F N 0.907 120.875 119.950 0.029 0.000 2.365 226 F HA -0.073 4.430 4.527 -0.039 0.000 0.300 226 F C 1.815 177.638 175.800 0.038 0.000 1.090 226 F CA 0.847 58.884 58.000 0.061 0.000 1.408 226 F CB 0.144 39.213 39.000 0.114 0.000 1.060 226 F HN -0.106 nan 8.300 nan 0.000 0.534 227 R N -0.191 120.406 120.500 0.161 0.000 2.334 227 R HA 0.057 4.378 4.340 -0.032 0.000 0.220 227 R C 1.300 177.610 176.300 0.017 0.000 0.917 227 R CA 0.118 56.267 56.100 0.082 0.000 1.073 227 R CB -0.003 30.346 30.300 0.081 0.000 1.056 227 R HN 0.206 nan 8.270 nan 0.000 0.506 228 K N 0.369 120.768 120.400 -0.002 0.000 2.393 228 K HA 0.172 4.473 4.320 -0.032 0.000 0.193 228 K C 0.419 176.990 176.600 -0.049 0.000 1.026 228 K CA 0.064 56.332 56.287 -0.032 0.000 1.064 228 K CB 0.424 32.895 32.500 -0.047 0.000 0.833 228 K HN 0.089 nan 8.250 nan 0.000 0.521 229 L N 1.205 122.399 121.223 -0.049 0.000 2.472 229 L HA 0.060 4.382 4.340 -0.032 0.000 0.260 229 L C 0.116 176.921 176.870 -0.108 0.000 1.209 229 L CA 0.078 54.879 54.840 -0.065 0.000 0.817 229 L CB 0.375 42.417 42.059 -0.028 0.000 1.106 229 L HN 0.149 nan 8.230 nan 0.000 0.479 230 N N -0.391 118.255 118.700 -0.089 0.000 2.314 230 N HA 0.258 4.979 4.740 -0.032 0.000 0.304 230 N C -0.052 175.434 175.510 -0.039 0.000 1.073 230 N CA -0.703 52.307 53.050 -0.067 0.000 0.822 230 N CB 1.769 40.251 38.487 -0.009 0.000 1.280 230 N HN 0.352 nan 8.380 nan 0.000 0.489 231 F N 0.623 120.581 119.950 0.014 0.000 2.234 231 F HA -0.023 4.464 4.527 -0.066 0.000 0.296 231 F C 1.634 177.408 175.800 -0.044 0.000 1.089 231 F CA 0.308 58.302 58.000 -0.010 0.000 1.343 231 F CB -0.206 38.806 39.000 0.021 0.000 1.040 231 F HN 0.499 nan 8.300 nan 0.000 0.498 232 N N 0.813 119.620 118.700 0.178 0.000 2.444 232 N HA 0.136 4.857 4.740 -0.032 0.000 0.255 232 N C 0.465 175.994 175.510 0.031 0.000 1.255 232 N CA 0.328 53.425 53.050 0.079 0.000 0.933 232 N CB 0.760 39.289 38.487 0.070 0.000 1.143 232 N HN 0.110 nan 8.380 nan 0.000 0.453 233 G N -0.521 108.284 108.800 0.007 0.000 2.562 233 G HA2 0.098 4.039 3.960 -0.032 0.000 0.275 233 G HA3 0.098 4.039 3.960 -0.032 0.000 0.275 233 G C -0.344 174.554 174.900 -0.003 0.000 1.196 233 G CA -0.559 44.537 45.100 -0.007 0.000 0.908 233 G HN 0.778 nan 8.290 nan 0.000 0.524 234 E N -0.609 119.586 120.200 -0.009 0.000 2.413 234 E HA 0.351 4.682 4.350 -0.032 0.000 0.263 234 E C 1.315 177.911 176.600 -0.006 0.000 1.015 234 E CA 0.774 57.169 56.400 -0.009 0.000 0.916 234 E CB 0.128 29.820 29.700 -0.013 0.000 0.947 234 E HN 1.052 nan 8.360 nan 0.000 0.440 235 G N 3.347 112.145 108.800 -0.004 0.000 2.179 235 G HA2 -0.283 3.658 3.960 -0.032 0.000 0.260 235 G HA3 -0.283 3.658 3.960 -0.032 0.000 0.260 235 G C -0.062 174.838 174.900 0.001 0.000 0.977 235 G CA 0.473 45.571 45.100 -0.003 0.000 0.641 235 G HN 0.584 nan 8.290 nan 0.000 0.533 236 E N 0.390 120.592 120.200 0.005 0.000 2.249 236 E HA 0.517 4.848 4.350 -0.032 0.000 0.263 236 E C -2.463 174.147 176.600 0.017 0.000 0.950 236 E CA -2.243 54.163 56.400 0.009 0.000 0.827 236 E CB 1.242 30.948 29.700 0.010 0.000 1.220 236 E HN 0.064 nan 8.360 nan 0.000 0.411 237 P HA -0.096 nan 4.420 nan 0.000 0.264 237 P C -0.825 176.499 177.300 0.039 0.000 1.183 237 P CA 0.335 63.452 63.100 0.028 0.000 0.763 237 P CB 0.330 32.048 31.700 0.030 0.000 0.807 238 E N 3.175 123.397 120.200 0.037 0.000 2.328 238 E HA -0.025 4.306 4.350 -0.032 0.000 0.265 238 E C -0.591 176.051 176.600 0.070 0.000 1.057 238 E CA 0.119 56.546 56.400 0.044 0.000 0.916 238 E CB 0.092 29.809 29.700 0.029 0.000 0.993 238 E HN 0.364 nan 8.360 nan 0.000 0.446 239 E N 5.469 125.731 120.200 0.104 0.000 2.207 239 E HA 0.189 4.520 4.350 -0.032 0.000 0.250 239 E C -0.462 176.241 176.600 0.172 0.000 0.890 239 E CA -0.524 55.981 56.400 0.174 0.000 0.749 239 E CB 1.139 30.983 29.700 0.240 0.000 1.193 239 E HN 0.575 nan 8.360 nan 0.000 0.423 240 L N 2.928 124.202 121.223 0.086 0.000 2.559 240 L HA 0.033 4.354 4.340 -0.032 0.000 0.282 240 L C 0.874 177.580 176.870 -0.274 0.000 1.232 240 L CA 0.534 55.349 54.840 -0.042 0.000 0.885 240 L CB 0.191 42.246 42.059 -0.007 0.000 1.131 240 L HN 0.528 nan 8.230 nan 0.000 0.498 241 M N 6.211 125.448 119.600 -0.605 0.000 3.237 241 M HA 0.287 4.748 4.480 -0.032 0.000 0.266 241 M C -0.717 175.218 176.300 -0.607 0.000 1.456 241 M CA -0.384 54.096 55.300 -1.366 0.000 1.593 241 M CB -0.201 31.858 32.600 -0.902 0.000 1.129 241 M HN 0.428 nan 8.290 nan 0.000 0.547 242 V N 0.152 119.879 119.914 -0.311 0.000 2.914 242 V HA 0.591 4.692 4.120 -0.032 0.000 0.314 242 V C -0.174 176.012 176.094 0.154 0.000 1.084 242 V CA -0.818 61.481 62.300 -0.002 0.000 0.963 242 V CB 1.873 33.733 31.823 0.061 0.000 1.025 242 V HN 0.704 nan 8.190 nan 0.000 0.432 243 D N 2.056 122.592 120.400 0.227 0.000 2.723 243 D HA -0.155 4.466 4.640 -0.032 0.000 0.236 243 D C 0.213 176.416 176.300 -0.161 0.000 1.138 243 D CA 1.336 55.465 54.000 0.215 0.000 0.676 243 D CB -0.922 39.956 40.800 0.131 0.000 1.069 243 D HN 1.066 nan 8.370 nan 0.000 0.430 244 N N 0.571 119.232 118.700 -0.067 0.000 3.250 244 N HA 0.067 4.789 4.740 -0.032 0.000 0.307 244 N C -0.147 175.058 175.510 -0.509 0.000 1.355 244 N CA -0.494 52.116 53.050 -0.734 0.000 1.192 244 N CB -0.521 37.878 38.487 -0.146 0.000 1.478 244 N HN 0.428 nan 8.380 nan 0.000 0.543 245 W N -0.401 120.720 121.300 -0.299 0.000 2.819 245 W HA 0.505 5.146 4.660 -0.032 0.000 0.337 245 W C -0.470 176.168 176.519 0.200 0.000 1.077 245 W CA -1.075 56.277 57.345 0.012 0.000 1.226 245 W CB 0.744 30.218 29.460 0.024 0.000 1.419 245 W HN -0.087 nan 8.180 nan 0.000 0.502 246 R N 4.441 125.216 120.500 0.458 0.000 2.357 246 R HA 0.357 4.678 4.340 -0.032 0.000 0.296 246 R C -2.026 174.443 176.300 0.280 0.000 1.052 246 R CA -1.224 55.021 56.100 0.242 0.000 0.988 246 R CB 1.185 31.637 30.300 0.254 0.000 1.025 246 R HN 0.191 nan 8.270 nan 0.000 0.469 247 P HA 0.082 nan 4.420 nan 0.000 0.274 247 P C -1.020 176.322 177.300 0.069 0.000 1.256 247 P CA -0.377 62.876 63.100 0.255 0.000 0.795 247 P CB 0.613 32.422 31.700 0.181 0.000 1.038 248 A N 1.699 124.533 122.820 0.025 0.000 2.540 248 A HA 0.099 4.400 4.320 -0.032 0.000 0.239 248 A C 0.514 178.061 177.584 -0.061 0.000 1.061 248 A CA 0.234 52.232 52.037 -0.066 0.000 0.758 248 A CB -0.502 18.449 19.000 -0.082 0.000 0.991 248 A HN 0.423 nan 8.150 nan 0.000 0.502 249 Q N 1.102 120.852 119.800 -0.082 0.000 2.241 249 Q HA 0.441 4.762 4.340 -0.032 0.000 0.262 249 Q C -2.504 173.456 176.000 -0.066 0.000 1.014 249 Q CA -2.165 53.603 55.803 -0.058 0.000 0.885 249 Q CB 0.186 28.905 28.738 -0.032 0.000 1.311 249 Q HN 0.465 nan 8.270 nan 0.000 0.461 250 P HA -0.040 nan 4.420 nan 0.000 0.261 250 P C 0.469 177.743 177.300 -0.044 0.000 1.183 250 P CA 0.079 63.152 63.100 -0.045 0.000 0.761 250 P CB 0.387 32.069 31.700 -0.031 0.000 0.785 251 L N 3.822 125.008 121.223 -0.062 0.000 2.217 251 L HA -0.125 4.196 4.340 -0.032 0.000 0.211 251 L C 0.925 177.783 176.870 -0.021 0.000 1.107 251 L CA 1.584 56.385 54.840 -0.066 0.000 0.783 251 L CB -0.456 41.545 42.059 -0.097 0.000 0.919 251 L HN 0.306 nan 8.230 nan 0.000 0.442 252 K N -1.189 119.202 120.400 -0.015 0.000 1.941 252 K HA -0.335 3.966 4.320 -0.032 0.000 0.187 252 K C 0.696 177.298 176.600 0.004 0.000 1.490 252 K CA 1.648 57.936 56.287 0.000 0.000 0.446 252 K CB -1.773 30.736 32.500 0.015 0.000 0.688 252 K HN 0.213 nan 8.250 nan 0.000 0.803 253 N N 2.183 120.893 118.700 0.016 0.000 2.295 253 N HA 0.094 4.815 4.740 -0.032 0.000 0.221 253 N C -0.419 175.110 175.510 0.031 0.000 1.129 253 N CA 0.157 53.218 53.050 0.018 0.000 0.836 253 N CB 0.163 38.662 38.487 0.019 0.000 1.040 253 N HN 0.175 nan 8.380 nan 0.000 0.494 254 R N 0.314 120.836 120.500 0.037 0.000 2.594 254 R HA 0.147 4.468 4.340 -0.032 0.000 0.272 254 R C 0.001 176.332 176.300 0.052 0.000 1.074 254 R CA 0.034 56.173 56.100 0.065 0.000 1.105 254 R CB 0.767 31.127 30.300 0.101 0.000 1.008 254 R HN 0.211 nan 8.270 nan 0.000 0.472 255 Q N 3.000 122.850 119.800 0.084 0.000 2.333 255 Q HA 0.305 4.626 4.340 -0.032 0.000 0.265 255 Q C -0.929 175.144 176.000 0.122 0.000 0.989 255 Q CA -0.541 55.306 55.803 0.074 0.000 0.842 255 Q CB 1.235 30.011 28.738 0.063 0.000 1.262 255 Q HN 0.527 nan 8.270 nan 0.000 0.451 256 I N 4.249 124.872 120.570 0.088 0.000 2.342 256 I HA 0.255 4.406 4.170 -0.032 0.000 0.291 256 I C 0.075 176.287 176.117 0.158 0.000 1.010 256 I CA -0.198 61.190 61.300 0.146 0.000 1.308 256 I CB 0.758 38.769 38.000 0.018 0.000 1.400 256 I HN 0.325 nan 8.210 nan 0.000 0.488 257 K N 5.105 125.629 120.400 0.208 0.000 2.208 257 K HA 0.803 5.104 4.320 -0.032 0.000 0.247 257 K C -0.789 175.902 176.600 0.151 0.000 0.953 257 K CA -0.795 55.571 56.287 0.133 0.000 0.837 257 K CB 2.465 35.010 32.500 0.074 0.000 1.131 257 K HN 0.635 nan 8.250 nan 0.000 0.431 258 A N 0.598 123.398 122.820 -0.033 0.000 2.350 258 A HA 0.312 4.614 4.320 -0.032 0.000 0.324 258 A C 0.599 177.928 177.584 -0.426 0.000 1.118 258 A CA -0.593 51.211 52.037 -0.388 0.000 0.783 258 A CB 0.972 19.513 19.000 -0.766 0.000 1.236 258 A HN 0.738 nan 8.150 nan 0.000 0.457 259 S N 0.537 115.874 115.700 -0.605 0.000 2.593 259 S HA 0.343 4.794 4.470 -0.032 0.000 0.217 259 S C 0.058 174.644 174.600 -0.024 0.000 0.966 259 S CA 0.066 58.021 58.200 -0.410 0.000 0.914 259 S CB -0.819 61.827 63.200 -0.923 0.000 0.776 259 S HN 1.049 nan 8.310 nan 0.000 0.523 260 F N -0.805 119.101 119.950 -0.074 0.000 2.603 260 F HA 0.807 5.315 4.527 -0.032 0.000 0.317 260 F C -0.279 175.255 175.800 -0.443 0.000 1.066 260 F CA -1.665 56.229 58.000 -0.177 0.000 0.941 260 F CB 1.072 39.912 39.000 -0.268 0.000 1.291 260 F HN -0.300 nan 8.300 nan 0.000 0.472 261 K N 0.000 120.032 120.400 -0.614 0.000 2.780 261 K HA 0.000 4.301 4.320 -0.032 0.000 0.191 261 K CA 0.000 55.824 56.287 -0.772 0.000 0.838 261 K CB 0.000 32.064 32.500 -0.726 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543