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 1nba_1_D DATA FIRST_RESID 7 DATA SEQUENCE TFNDIEARLA AVLEEAFEAG TSIYNERGFK RRIGYGNRPA VIHIDLANAW DATA SEQUENCE TQPGHPFSCP GMETIIPNVQ RINEAARAKG VPVFYTTNVY RNRDASSGTN DATA SEQUENCE DMGLWYSKIP TETLPADSYW AQIDDRIAPA DGEVVIEKNR ASAFPGTNLE DATA SEQUENCE LFLTSNRIDT LIVTGATAAG CVRHTVEDAI AKGFRPIIPR ETIGDRVPGV DATA SEQUENCE VQWNLYDIDN KFGDVESTDS VVQYLDALPQ FEDTVPKTLS DPQPEVEAPA DATA SEQUENCE DPV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.815 174.700 0.192 0.000 1.109 7 T CA 0.000 62.156 62.100 0.093 0.000 1.349 7 T CB 0.000 68.902 68.868 0.056 0.000 0.612 8 F N 2.410 122.360 119.950 0.001 0.000 2.634 8 F HA 0.471 4.998 4.527 -0.000 0.000 0.306 8 F C -2.331 173.470 175.800 0.001 0.000 1.007 8 F CA -0.725 57.276 58.000 0.001 0.000 0.973 8 F CB 0.671 39.672 39.000 0.001 0.000 1.267 8 F HN 0.623 nan 8.300 nan 0.000 0.522 9 N N 3.591 121.852 118.700 -0.732 0.000 2.352 9 N HA 0.301 5.041 4.740 -0.000 0.000 0.291 9 N C -1.005 173.965 175.510 -0.900 0.000 1.040 9 N CA -0.485 52.233 53.050 -0.553 0.000 0.864 9 N CB 1.843 40.162 38.487 -0.281 0.000 1.440 9 N HN 0.625 nan 8.380 nan 0.000 0.483 10 D N 3.398 123.437 120.400 -0.601 0.000 2.663 10 D HA 0.077 4.717 4.640 -0.000 0.000 0.243 10 D C 1.515 177.691 176.300 -0.207 0.000 1.218 10 D CA 0.019 53.782 54.000 -0.396 0.000 0.846 10 D CB -0.525 40.233 40.800 -0.071 0.000 1.014 10 D HN 0.653 nan 8.370 nan 0.000 0.476 11 I N -0.222 120.210 120.570 -0.231 0.000 2.208 11 I HA -0.280 3.890 4.170 -0.000 0.000 0.245 11 I C 1.567 177.638 176.117 -0.077 0.000 1.097 11 I CA 1.320 62.545 61.300 -0.125 0.000 1.363 11 I CB 0.325 38.255 38.000 -0.116 0.000 1.051 11 I HN 0.016 nan 8.210 nan 0.000 0.413 12 E N 1.059 121.216 120.200 -0.072 0.000 2.031 12 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 12 E C 2.161 178.752 176.600 -0.014 0.000 0.994 12 E CA 1.770 58.152 56.400 -0.030 0.000 0.800 12 E CB -0.395 29.301 29.700 -0.007 0.000 0.752 12 E HN 0.619 nan 8.360 nan 0.000 0.447 13 A N 0.560 123.379 122.820 -0.002 0.000 1.929 13 A HA -0.152 4.168 4.320 -0.000 0.000 0.216 13 A C 2.123 179.703 177.584 -0.007 0.000 1.176 13 A CA 1.603 53.647 52.037 0.012 0.000 0.628 13 A CB -0.418 18.607 19.000 0.042 0.000 0.816 13 A HN 0.133 nan 8.150 nan 0.000 0.444 14 R N -0.686 119.801 120.500 -0.021 0.000 2.073 14 R HA -0.119 4.221 4.340 -0.000 0.000 0.234 14 R C 2.037 178.317 176.300 -0.034 0.000 1.134 14 R CA 1.752 57.835 56.100 -0.028 0.000 0.952 14 R CB -0.446 29.832 30.300 -0.037 0.000 0.850 14 R HN 0.408 nan 8.270 nan 0.000 0.433 15 L N 0.758 121.963 121.223 -0.030 0.000 2.046 15 L HA -0.034 4.306 4.340 -0.000 0.000 0.208 15 L C 2.291 179.133 176.870 -0.047 0.000 1.077 15 L CA 2.155 56.981 54.840 -0.023 0.000 0.747 15 L CB -0.641 41.421 42.059 0.005 0.000 0.896 15 L HN 0.290 nan 8.230 nan 0.000 0.432 16 A N -0.493 122.305 122.820 -0.037 0.000 1.902 16 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 16 A C 2.444 179.982 177.584 -0.077 0.000 1.181 16 A CA 1.810 53.820 52.037 -0.044 0.000 0.623 16 A CB -1.142 17.855 19.000 -0.006 0.000 0.818 16 A HN 0.583 nan 8.150 nan 0.000 0.443 17 A N -0.885 121.901 122.820 -0.057 0.000 1.898 17 A HA 0.018 4.338 4.320 -0.000 0.000 0.216 17 A C 2.335 179.859 177.584 -0.101 0.000 1.181 17 A CA 1.772 53.772 52.037 -0.060 0.000 0.620 17 A CB -0.963 18.017 19.000 -0.034 0.000 0.819 17 A HN 0.858 nan 8.150 nan 0.000 0.442 18 V N -0.183 119.665 119.914 -0.109 0.000 2.591 18 V HA -0.080 4.040 4.120 -0.000 0.000 0.249 18 V C 2.247 178.198 176.094 -0.239 0.000 1.053 18 V CA 1.522 63.742 62.300 -0.133 0.000 1.068 18 V CB -0.370 31.397 31.823 -0.093 0.000 0.689 18 V HN 0.551 nan 8.190 nan 0.000 0.462 19 L N 0.080 121.109 121.223 -0.323 0.000 2.083 19 L HA -0.194 4.146 4.340 -0.000 0.000 0.209 19 L C 2.639 178.870 176.870 -1.064 0.000 1.083 19 L CA 2.298 56.728 54.840 -0.683 0.000 0.752 19 L CB -0.592 41.076 42.059 -0.651 0.000 0.899 19 L HN 0.470 nan 8.230 nan 0.000 0.433 20 E N 0.332 120.176 120.200 -0.594 0.000 2.085 20 E HA -0.252 4.098 4.350 -0.000 0.000 0.194 20 E C 1.959 178.442 176.600 -0.194 0.000 0.994 20 E CA 1.360 57.570 56.400 -0.316 0.000 0.801 20 E CB 0.103 29.752 29.700 -0.085 0.000 0.743 20 E HN 0.531 nan 8.360 nan 0.000 0.453 21 E N 0.041 120.134 120.200 -0.180 0.000 2.077 21 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 21 E C 2.039 178.573 176.600 -0.110 0.000 0.989 21 E CA 0.933 57.271 56.400 -0.104 0.000 0.800 21 E CB -0.141 29.504 29.700 -0.091 0.000 0.746 21 E HN 0.301 nan 8.360 nan 0.000 0.452 22 A N 1.011 123.708 122.820 -0.206 0.000 1.933 22 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 22 A C 1.846 179.411 177.584 -0.031 0.000 1.175 22 A CA 1.066 53.016 52.037 -0.146 0.000 0.628 22 A CB -0.555 18.316 19.000 -0.214 0.000 0.814 22 A HN 0.135 nan 8.150 nan 0.000 0.444 23 F N 0.031 119.844 119.950 -0.228 0.000 2.146 23 F HA -0.057 4.470 4.527 0.000 0.000 0.298 23 F C 2.325 178.128 175.800 0.006 0.000 1.096 23 F CA 1.279 59.111 58.000 -0.281 0.000 1.275 23 F CB -1.188 37.652 39.000 -0.266 0.000 1.008 23 F HN 0.272 nan 8.300 nan 0.000 0.480 24 E N 0.169 120.478 120.200 0.182 0.000 2.051 24 E HA -0.141 4.209 4.350 -0.000 0.000 0.192 24 E C 2.401 179.069 176.600 0.112 0.000 0.991 24 E CA 1.399 57.881 56.400 0.137 0.000 0.799 24 E CB -0.386 29.360 29.700 0.077 0.000 0.748 24 E HN 0.243 nan 8.360 nan 0.000 0.449 25 A N 0.338 123.201 122.820 0.072 0.000 1.858 25 A HA -0.122 4.198 4.320 -0.000 0.000 0.216 25 A C 2.445 180.056 177.584 0.046 0.000 1.190 25 A CA 1.896 53.957 52.037 0.039 0.000 0.617 25 A CB -1.364 17.639 19.000 0.005 0.000 0.827 25 A HN 0.395 nan 8.150 nan 0.000 0.443 26 G N -1.207 107.659 108.800 0.111 0.000 2.440 26 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.218 26 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.218 26 G C 1.579 176.565 174.900 0.143 0.000 1.154 26 G CA 1.699 46.860 45.100 0.101 0.000 0.767 26 G HN 0.434 nan 8.290 nan 0.000 0.552 27 T N 1.144 115.890 114.554 0.320 0.000 2.720 27 T HA -0.132 4.218 4.350 -0.000 0.000 0.268 27 T C 2.803 177.601 174.700 0.163 0.000 1.037 27 T CA 1.574 63.849 62.100 0.292 0.000 1.144 27 T CB -0.326 68.697 68.868 0.258 0.000 0.864 27 T HN 0.251 nan 8.240 nan 0.000 0.444 28 S N 0.875 116.633 115.700 0.097 0.000 2.370 28 S HA -0.051 4.419 4.470 -0.000 0.000 0.226 28 S C 2.021 176.634 174.600 0.021 0.000 1.033 28 S CA 1.036 59.269 58.200 0.054 0.000 1.011 28 S CB -0.441 62.778 63.200 0.032 0.000 0.852 28 S HN 0.429 nan 8.310 nan 0.000 0.457 29 I N -0.158 120.380 120.570 -0.052 0.000 2.142 29 I HA -0.200 3.970 4.170 -0.000 0.000 0.240 29 I C 2.065 178.120 176.117 -0.103 0.000 1.078 29 I CA 1.367 62.584 61.300 -0.137 0.000 1.343 29 I CB -0.525 37.300 38.000 -0.292 0.000 1.046 29 I HN 0.249 nan 8.210 nan 0.000 0.405 30 Y N 1.382 121.653 120.300 -0.049 0.000 2.165 30 Y HA -0.249 4.301 4.550 0.000 0.000 0.286 30 Y C 2.566 178.515 175.900 0.081 0.000 1.155 30 Y CA 1.268 59.340 58.100 -0.047 0.000 1.164 30 Y CB -0.959 37.456 38.460 -0.075 0.000 0.978 30 Y HN 0.235 nan 8.280 nan 0.000 0.513 31 N N 0.238 119.067 118.700 0.215 0.000 2.084 31 N HA -0.159 4.581 4.740 -0.000 0.000 0.190 31 N C 1.740 177.325 175.510 0.124 0.000 1.030 31 N CA 1.542 54.681 53.050 0.147 0.000 0.849 31 N CB -0.415 38.133 38.487 0.103 0.000 1.012 31 N HN 0.490 nan 8.380 nan 0.000 0.423 32 E N 0.434 120.693 120.200 0.099 0.000 2.085 32 E HA -0.106 4.244 4.350 -0.000 0.000 0.194 32 E C 1.820 178.484 176.600 0.107 0.000 0.994 32 E CA 0.897 57.343 56.400 0.077 0.000 0.801 32 E CB -0.035 29.692 29.700 0.045 0.000 0.743 32 E HN 0.328 nan 8.360 nan 0.000 0.453 33 R N -0.755 119.849 120.500 0.174 0.000 2.276 33 R HA 0.038 4.378 4.340 -0.000 0.000 0.203 33 R C 1.094 177.560 176.300 0.276 0.000 1.017 33 R CA 0.579 56.839 56.100 0.266 0.000 1.010 33 R CB 0.392 30.929 30.300 0.396 0.000 0.900 33 R HN 0.268 nan 8.270 nan 0.000 0.469 34 G N 0.204 109.144 108.800 0.233 0.000 2.130 34 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.216 34 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.216 34 G C -0.041 174.879 174.900 0.033 0.000 0.999 34 G CA -0.407 44.745 45.100 0.087 0.000 0.686 34 G HN 0.120 nan 8.290 nan 0.000 0.515 35 F N -0.554 119.402 119.950 0.009 0.000 2.321 35 F HA 0.689 5.216 4.527 -0.000 0.000 0.318 35 F C 1.662 177.387 175.800 -0.125 0.000 1.129 35 F CA -0.178 57.776 58.000 -0.077 0.000 1.074 35 F CB 0.446 39.404 39.000 -0.071 0.000 1.432 35 F HN 0.122 nan 8.300 nan 0.000 0.502 36 K N 0.569 120.943 120.400 -0.043 0.000 3.096 36 K HA -0.199 4.121 4.320 -0.000 0.000 0.266 36 K C -0.447 176.106 176.600 -0.079 0.000 1.043 36 K CA 0.134 56.344 56.287 -0.128 0.000 0.758 36 K CB -0.558 31.873 32.500 -0.115 0.000 1.260 36 K HN 0.534 nan 8.250 nan 0.000 0.481 37 R N 0.578 121.025 120.500 -0.089 0.000 2.577 37 R HA 0.280 4.620 4.340 -0.000 0.000 0.269 37 R C 0.179 176.429 176.300 -0.082 0.000 1.084 37 R CA -0.673 55.382 56.100 -0.075 0.000 1.163 37 R CB 0.423 30.670 30.300 -0.088 0.000 1.100 37 R HN 0.081 nan 8.270 nan 0.000 0.547 38 R N 1.834 122.294 120.500 -0.067 0.000 2.221 38 R HA 0.126 4.466 4.340 -0.000 0.000 0.327 38 R C 1.132 177.384 176.300 -0.080 0.000 1.033 38 R CA -0.158 55.897 56.100 -0.075 0.000 0.887 38 R CB 0.697 30.963 30.300 -0.056 0.000 1.057 38 R HN 0.726 nan 8.270 nan 0.000 0.455 39 I N 1.238 121.749 120.570 -0.098 0.000 2.394 39 I HA -0.077 4.093 4.170 -0.000 0.000 0.251 39 I C 0.616 176.681 176.117 -0.088 0.000 1.136 39 I CA 1.486 62.733 61.300 -0.089 0.000 1.425 39 I CB 0.105 38.051 38.000 -0.090 0.000 1.079 39 I HN 0.877 nan 8.210 nan 0.000 0.425 40 G N -0.607 108.118 108.800 -0.125 0.000 2.755 40 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.686 40 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.686 40 G C -0.702 174.112 174.900 -0.143 0.000 1.427 40 G CA -0.418 44.620 45.100 -0.104 0.000 0.873 40 G HN 0.262 nan 8.290 nan 0.000 0.580 41 Y N 0.765 120.980 120.300 -0.142 0.000 2.346 41 Y HA 0.448 4.998 4.550 -0.000 0.000 0.330 41 Y C 1.614 177.464 175.900 -0.083 0.000 1.178 41 Y CA 1.085 59.036 58.100 -0.248 0.000 1.331 41 Y CB 1.025 39.141 38.460 -0.573 0.000 1.253 41 Y HN 0.852 nan 8.280 nan 0.000 0.529 42 G N 1.296 110.180 108.800 0.140 0.000 2.543 42 G HA2 0.109 4.069 3.960 -0.000 0.000 0.267 42 G HA3 0.109 4.069 3.960 -0.000 0.000 0.267 42 G C 0.064 175.128 174.900 0.274 0.000 1.406 42 G CA -0.765 44.438 45.100 0.171 0.000 1.048 42 G HN 0.790 nan 8.290 nan 0.000 0.548 43 N N -1.568 117.261 118.700 0.216 0.000 2.254 43 N HA 0.130 4.870 4.740 -0.000 0.000 0.190 43 N C 0.646 176.265 175.510 0.180 0.000 1.107 43 N CA -0.062 53.105 53.050 0.196 0.000 0.869 43 N CB 0.623 39.172 38.487 0.104 0.000 0.983 43 N HN 0.259 nan 8.380 nan 0.000 0.487 44 R N 1.412 122.044 120.500 0.219 0.000 2.607 44 R HA 0.278 4.618 4.340 -0.000 0.000 0.278 44 R C -3.015 173.508 176.300 0.371 0.000 1.637 44 R CA -1.632 54.609 56.100 0.235 0.000 1.325 44 R CB 1.227 31.592 30.300 0.109 0.000 1.211 44 R HN -0.056 nan 8.270 nan 0.000 0.565 45 P HA 0.438 nan 4.420 nan 0.000 0.285 45 P C -1.346 176.067 177.300 0.187 0.000 1.269 45 P CA -0.491 62.800 63.100 0.319 0.000 0.844 45 P CB 2.171 34.118 31.700 0.411 0.000 1.094 46 A N 1.380 124.260 122.820 0.101 0.000 2.454 46 A HA 0.681 5.001 4.320 -0.000 0.000 0.302 46 A C -1.088 176.484 177.584 -0.020 0.000 1.079 46 A CA -0.720 51.327 52.037 0.017 0.000 0.731 46 A CB 1.410 20.455 19.000 0.075 0.000 1.299 46 A HN 0.286 nan 8.150 nan 0.000 0.413 47 V N 1.821 121.679 119.914 -0.092 0.000 2.495 47 V HA 0.572 4.692 4.120 -0.000 0.000 0.298 47 V C -0.507 175.393 176.094 -0.323 0.000 1.031 47 V CA -0.343 61.824 62.300 -0.221 0.000 0.871 47 V CB 1.474 33.119 31.823 -0.298 0.000 0.988 47 V HN 0.777 nan 8.190 nan 0.000 0.432 48 I N 3.769 124.107 120.570 -0.386 0.000 2.466 48 I HA 0.534 4.704 4.170 -0.000 0.000 0.289 48 I C -0.960 174.872 176.117 -0.476 0.000 1.026 48 I CA -0.414 60.646 61.300 -0.400 0.000 1.078 48 I CB 1.394 39.214 38.000 -0.300 0.000 1.249 48 I HN 0.631 nan 8.210 nan 0.000 0.429 49 H N 8.163 127.051 119.070 -0.304 0.000 2.556 49 H HA 0.392 4.948 4.556 -0.000 0.000 0.310 49 H C -0.441 174.765 175.328 -0.204 0.000 1.057 49 H CA -0.543 55.337 56.048 -0.279 0.000 1.264 49 H CB 1.363 30.861 29.762 -0.440 0.000 1.404 49 H HN 0.360 nan 8.280 nan 0.000 0.462 50 I N 3.672 124.193 120.570 -0.081 0.000 2.312 50 I HA -0.012 4.158 4.170 -0.000 0.000 0.291 50 I C 0.231 176.196 176.117 -0.254 0.000 1.031 50 I CA -0.381 60.826 61.300 -0.155 0.000 1.293 50 I CB 0.292 38.206 38.000 -0.144 0.000 1.403 50 I HN 0.581 nan 8.210 nan 0.000 0.484 51 D N 5.199 125.386 120.400 -0.356 0.000 2.697 51 D HA -0.212 4.428 4.640 -0.000 0.000 0.235 51 D C 0.229 176.221 176.300 -0.513 0.000 1.167 51 D CA 0.771 54.346 54.000 -0.707 0.000 0.656 51 D CB -0.914 39.003 40.800 -1.471 0.000 1.025 51 D HN 0.493 nan 8.370 nan 0.000 0.419 52 L N -0.426 120.710 121.223 -0.144 0.000 2.865 52 L HA 0.444 4.784 4.340 -0.000 0.000 0.233 52 L C 1.116 178.042 176.870 0.093 0.000 1.320 52 L CA -0.282 54.566 54.840 0.014 0.000 1.225 52 L CB 0.010 42.081 42.059 0.019 0.000 1.542 52 L HN 0.167 nan 8.230 nan 0.000 0.432 53 A N -0.195 122.737 122.820 0.187 0.000 2.269 53 A HA 0.348 4.668 4.320 -0.000 0.000 0.327 53 A C 0.837 178.585 177.584 0.273 0.000 1.112 53 A CA -0.514 51.652 52.037 0.215 0.000 0.865 53 A CB 0.569 19.740 19.000 0.284 0.000 1.227 53 A HN 0.528 nan 8.150 nan 0.000 0.498 54 N N 0.228 118.963 118.700 0.058 0.000 2.205 54 N HA -0.174 4.566 4.740 -0.000 0.000 0.186 54 N C 1.718 177.374 175.510 0.244 0.000 1.015 54 N CA 1.285 54.341 53.050 0.011 0.000 0.862 54 N CB -0.195 37.968 38.487 -0.540 0.000 0.986 54 N HN 0.739 nan 8.380 nan 0.000 0.429 55 A N 0.298 123.185 122.820 0.111 0.000 2.076 55 A HA -0.139 4.181 4.320 -0.000 0.000 0.220 55 A C 1.469 178.748 177.584 -0.508 0.000 1.160 55 A CA 0.977 52.715 52.037 -0.498 0.000 0.653 55 A CB -0.454 17.675 19.000 -1.451 0.000 0.801 55 A HN 0.500 nan 8.150 nan 0.000 0.455 56 W N -1.059 120.266 121.300 0.042 0.000 2.777 56 W HA 0.011 4.671 4.660 -0.000 0.000 0.260 56 W C 2.358 178.934 176.519 0.096 0.000 1.194 56 W CA 1.034 58.434 57.345 0.092 0.000 1.447 56 W CB -0.715 28.793 29.460 0.079 0.000 1.009 56 W HN 0.479 nan 8.180 nan 0.000 0.613 57 T N -1.688 113.051 114.554 0.309 0.000 3.054 57 T HA 0.051 4.401 4.350 -0.000 0.000 0.259 57 T C 0.779 175.586 174.700 0.178 0.000 1.092 57 T CA 0.610 62.834 62.100 0.206 0.000 1.121 57 T CB 0.135 69.096 68.868 0.155 0.000 0.912 57 T HN -0.255 nan 8.240 nan 0.000 0.489 58 Q N 2.263 122.195 119.800 0.220 0.000 2.235 58 Q HA 0.481 4.821 4.340 -0.000 0.000 0.256 58 Q C -2.629 173.532 176.000 0.268 0.000 0.951 58 Q CA -2.741 53.216 55.803 0.256 0.000 0.890 58 Q CB 1.687 30.637 28.738 0.353 0.000 1.279 58 Q HN 0.257 nan 8.270 nan 0.000 0.444 59 P HA 0.205 nan 4.420 nan 0.000 0.276 59 P C 0.222 177.657 177.300 0.225 0.000 1.244 59 P CA 0.217 63.421 63.100 0.173 0.000 0.801 59 P CB 0.884 32.658 31.700 0.124 0.000 1.006 60 G N -0.881 107.995 108.800 0.128 0.000 2.184 60 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.206 60 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.206 60 G C 0.070 174.920 174.900 -0.083 0.000 0.995 60 G CA -0.152 45.007 45.100 0.097 0.000 0.651 60 G HN 0.875 nan 8.290 nan 0.000 0.511 61 H N 1.123 120.032 119.070 -0.268 0.000 2.569 61 H HA 0.464 5.020 4.556 -0.000 0.000 0.357 61 H C -1.619 173.542 175.328 -0.279 0.000 1.153 61 H CA -1.075 54.662 56.048 -0.518 0.000 1.193 61 H CB 2.625 31.904 29.762 -0.805 0.000 1.602 61 H HN -0.041 nan 8.280 nan 0.000 0.523 62 P HA -0.130 nan 4.420 nan 0.000 0.224 62 P C 0.523 177.746 177.300 -0.128 0.000 1.142 62 P CA 1.142 64.127 63.100 -0.192 0.000 0.778 62 P CB -0.012 31.549 31.700 -0.232 0.000 0.764 63 F N -0.781 119.115 119.950 -0.090 0.000 2.653 63 F HA 0.166 4.693 4.527 0.000 0.000 0.304 63 F C 1.056 176.698 175.800 -0.262 0.000 1.092 63 F CA -0.223 57.613 58.000 -0.273 0.000 1.279 63 F CB -0.098 38.474 39.000 -0.713 0.000 1.044 63 F HN -0.300 nan 8.300 nan 0.000 0.564 64 S N 0.455 116.154 115.700 -0.002 0.000 2.549 64 S HA 0.148 4.618 4.470 -0.000 0.000 0.283 64 S C -0.047 174.604 174.600 0.086 0.000 1.320 64 S CA -0.382 57.848 58.200 0.050 0.000 1.058 64 S CB 0.340 63.579 63.200 0.065 0.000 0.882 64 S HN 0.144 nan 8.310 nan 0.000 0.498 65 C N 5.433 124.820 119.300 0.146 0.000 2.382 65 C HA 0.595 5.055 4.460 -0.000 0.000 0.327 65 C C -1.538 173.515 174.990 0.104 0.000 1.250 65 C CA -1.474 57.624 59.018 0.133 0.000 1.707 65 C CB 0.761 28.612 27.740 0.184 0.000 2.272 65 C HN 0.679 nan 8.230 nan 0.000 0.506 66 P HA 0.299 nan 4.420 nan 0.000 0.273 66 P C 0.631 177.969 177.300 0.062 0.000 1.250 66 P CA 0.820 63.957 63.100 0.062 0.000 0.793 66 P CB 0.478 32.205 31.700 0.044 0.000 1.011 67 G N -0.183 108.650 108.800 0.054 0.000 2.179 67 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.260 67 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.260 67 G C 1.045 175.977 174.900 0.052 0.000 0.977 67 G CA 0.353 45.483 45.100 0.049 0.000 0.641 67 G HN 0.362 nan 8.290 nan 0.000 0.533 68 M N -0.068 119.570 119.600 0.063 0.000 2.260 68 M HA -0.036 4.444 4.480 -0.000 0.000 0.261 68 M C 2.053 178.382 176.300 0.047 0.000 1.066 68 M CA 1.985 57.322 55.300 0.062 0.000 1.082 68 M CB -0.761 31.886 32.600 0.078 0.000 1.388 68 M HN 0.341 nan 8.290 nan 0.000 0.419 69 E N -0.222 120.005 120.200 0.044 0.000 2.204 69 E HA -0.087 4.263 4.350 -0.000 0.000 0.195 69 E C 1.800 178.419 176.600 0.031 0.000 0.990 69 E CA 1.295 57.717 56.400 0.036 0.000 0.821 69 E CB -0.035 29.686 29.700 0.035 0.000 0.750 69 E HN 0.416 nan 8.360 nan 0.000 0.477 70 T N -0.464 114.109 114.554 0.033 0.000 3.010 70 T HA 0.146 4.496 4.350 -0.000 0.000 0.252 70 T C 1.831 176.548 174.700 0.029 0.000 1.047 70 T CA 0.368 62.486 62.100 0.030 0.000 1.140 70 T CB 0.029 68.916 68.868 0.032 0.000 0.885 70 T HN 0.069 nan 8.240 nan 0.000 0.464 71 I N 1.208 121.797 120.570 0.031 0.000 2.110 71 I HA -0.129 4.041 4.170 -0.000 0.000 0.236 71 I C 2.256 178.382 176.117 0.016 0.000 1.068 71 I CA 0.962 62.279 61.300 0.028 0.000 1.333 71 I CB -0.317 37.705 38.000 0.036 0.000 1.054 71 I HN 0.139 nan 8.210 nan 0.000 0.402 72 I N 1.396 121.975 120.570 0.015 0.000 2.151 72 I HA -0.206 3.964 4.170 -0.000 0.000 0.243 72 I C -0.142 175.973 176.117 -0.004 0.000 1.080 72 I CA 2.095 63.394 61.300 -0.001 0.000 1.339 72 I CB -2.847 35.159 38.000 0.010 0.000 1.039 72 I HN 0.205 nan 8.210 nan 0.000 0.409 73 P HA -0.140 nan 4.420 nan 0.000 0.218 73 P C 1.306 178.611 177.300 0.009 0.000 1.149 73 P CA 1.475 64.579 63.100 0.007 0.000 0.817 73 P CB -0.185 31.523 31.700 0.013 0.000 0.785 74 N N -0.300 118.408 118.700 0.014 0.000 2.216 74 N HA -0.056 4.684 4.740 -0.000 0.000 0.183 74 N C 1.919 177.440 175.510 0.018 0.000 1.017 74 N CA 0.768 53.831 53.050 0.021 0.000 0.861 74 N CB -0.613 37.891 38.487 0.029 0.000 0.986 74 N HN 0.006 nan 8.380 nan 0.000 0.428 75 V N 2.072 121.984 119.914 -0.003 0.000 2.343 75 V HA -0.238 3.882 4.120 -0.000 0.000 0.247 75 V C 2.320 178.388 176.094 -0.043 0.000 1.051 75 V CA 1.596 63.873 62.300 -0.038 0.000 1.036 75 V CB -0.507 31.242 31.823 -0.124 0.000 0.654 75 V HN 0.319 nan 8.190 nan 0.000 0.451 76 Q N -0.551 119.228 119.800 -0.035 0.000 2.124 76 Q HA -0.211 4.129 4.340 -0.000 0.000 0.202 76 Q C 2.474 178.476 176.000 0.003 0.000 0.977 76 Q CA 1.573 57.365 55.803 -0.018 0.000 0.850 76 Q CB -0.231 28.500 28.738 -0.011 0.000 0.901 76 Q HN 0.585 nan 8.270 nan 0.000 0.429 77 R N 0.229 120.736 120.500 0.012 0.000 2.091 77 R HA -0.123 4.217 4.340 -0.000 0.000 0.238 77 R C 2.220 178.537 176.300 0.029 0.000 1.136 77 R CA 1.337 57.448 56.100 0.020 0.000 0.959 77 R CB -0.314 30.001 30.300 0.025 0.000 0.856 77 R HN 0.273 nan 8.270 nan 0.000 0.437 78 I N 0.944 121.541 120.570 0.045 0.000 2.252 78 I HA -0.268 3.902 4.170 -0.000 0.000 0.245 78 I C 1.866 178.016 176.117 0.054 0.000 1.102 78 I CA 1.006 62.343 61.300 0.062 0.000 1.385 78 I CB -0.330 37.729 38.000 0.098 0.000 1.064 78 I HN 0.158 nan 8.210 nan 0.000 0.414 79 N N 1.009 119.745 118.700 0.060 0.000 2.043 79 N HA -0.203 4.537 4.740 -0.000 0.000 0.193 79 N C 1.747 177.269 175.510 0.021 0.000 1.037 79 N CA 1.495 54.577 53.050 0.054 0.000 0.851 79 N CB -0.296 38.222 38.487 0.052 0.000 1.027 79 N HN 0.386 nan 8.380 nan 0.000 0.422 80 E N 0.369 120.577 120.200 0.013 0.000 2.085 80 E HA -0.133 4.217 4.350 -0.000 0.000 0.194 80 E C 1.875 178.474 176.600 -0.003 0.000 0.994 80 E CA 1.366 57.768 56.400 0.003 0.000 0.801 80 E CB -0.131 29.571 29.700 0.003 0.000 0.743 80 E HN 0.392 nan 8.360 nan 0.000 0.453 81 A N 1.084 123.905 122.820 0.000 0.000 1.929 81 A HA 0.003 4.323 4.320 -0.000 0.000 0.216 81 A C 2.314 179.885 177.584 -0.022 0.000 1.176 81 A CA 1.434 53.465 52.037 -0.010 0.000 0.628 81 A CB -0.468 18.530 19.000 -0.003 0.000 0.816 81 A HN 0.287 nan 8.150 nan 0.000 0.444 82 A N 0.985 123.793 122.820 -0.019 0.000 1.872 82 A HA -0.132 4.188 4.320 -0.000 0.000 0.214 82 A C 2.184 179.736 177.584 -0.054 0.000 1.187 82 A CA 1.373 53.385 52.037 -0.042 0.000 0.614 82 A CB -0.504 18.466 19.000 -0.051 0.000 0.826 82 A HN 0.637 nan 8.150 nan 0.000 0.442 83 R N -0.144 120.331 120.500 -0.043 0.000 2.237 83 R HA 0.145 4.485 4.340 -0.000 0.000 0.219 83 R C 1.957 178.237 176.300 -0.033 0.000 1.080 83 R CA 1.025 57.097 56.100 -0.046 0.000 0.995 83 R CB -0.591 29.688 30.300 -0.034 0.000 0.875 83 R HN 0.340 nan 8.270 nan 0.000 0.462 84 A N 1.760 124.565 122.820 -0.026 0.000 2.070 84 A HA -0.068 4.252 4.320 -0.000 0.000 0.220 84 A C 1.515 179.088 177.584 -0.017 0.000 1.159 84 A CA 1.042 53.067 52.037 -0.020 0.000 0.656 84 A CB 0.012 19.000 19.000 -0.020 0.000 0.800 84 A HN 0.098 nan 8.150 nan 0.000 0.453 85 K N -1.680 118.709 120.400 -0.019 0.000 2.374 85 K HA 0.232 4.552 4.320 -0.000 0.000 0.202 85 K C 0.920 177.541 176.600 0.035 0.000 1.040 85 K CA 0.595 56.884 56.287 0.003 0.000 1.085 85 K CB 0.292 32.788 32.500 -0.007 0.000 0.873 85 K HN 0.682 nan 8.250 nan 0.000 0.539 86 G N 1.803 110.599 108.800 -0.006 0.000 2.160 86 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.251 86 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.251 86 G C 0.201 175.012 174.900 -0.148 0.000 1.008 86 G CA 0.251 45.338 45.100 -0.020 0.000 0.724 86 G HN 0.118 nan 8.290 nan 0.000 0.514 87 V N 1.464 121.257 119.914 -0.201 0.000 2.572 87 V HA 0.311 4.431 4.120 -0.000 0.000 0.291 87 V C -1.178 174.616 176.094 -0.499 0.000 1.039 87 V CA -0.990 61.056 62.300 -0.424 0.000 1.055 87 V CB 1.145 32.860 31.823 -0.180 0.000 0.969 87 V HN 0.193 nan 8.190 nan 0.000 0.482 88 P HA 0.165 nan 4.420 nan 0.000 0.267 88 P C -0.900 176.099 177.300 -0.501 0.000 1.205 88 P CA 0.143 62.885 63.100 -0.597 0.000 0.765 88 P CB 0.475 31.860 31.700 -0.525 0.000 0.828 89 V N 5.031 124.589 119.914 -0.594 0.000 2.531 89 V HA 0.458 4.578 4.120 -0.000 0.000 0.301 89 V C -0.405 175.316 176.094 -0.622 0.000 1.034 89 V CA -0.339 61.687 62.300 -0.455 0.000 0.865 89 V CB 0.971 32.652 31.823 -0.237 0.000 0.995 89 V HN 0.343 nan 8.190 nan 0.000 0.424 90 F N 3.652 123.377 119.950 -0.374 0.000 2.522 90 F HA 0.745 5.272 4.527 -0.000 0.000 0.324 90 F C -0.548 175.063 175.800 -0.316 0.000 1.077 90 F CA -0.773 57.050 58.000 -0.296 0.000 0.944 90 F CB 1.797 40.566 39.000 -0.383 0.000 1.175 90 F HN 0.317 nan 8.300 nan 0.000 0.468 91 Y N -0.219 120.087 120.300 0.010 0.000 2.462 91 Y HA 0.562 5.112 4.550 -0.000 0.000 0.346 91 Y C 0.205 176.076 175.900 -0.049 0.000 0.976 91 Y CA -1.221 56.881 58.100 0.003 0.000 1.044 91 Y CB 2.261 40.720 38.460 -0.000 0.000 1.230 91 Y HN 0.621 nan 8.280 nan 0.000 0.455 92 T N -1.658 112.922 114.554 0.044 0.000 2.940 92 T HA 0.728 5.078 4.350 -0.000 0.000 0.288 92 T C -0.558 174.101 174.700 -0.069 0.000 1.033 92 T CA -0.832 61.242 62.100 -0.042 0.000 1.033 92 T CB 1.980 70.773 68.868 -0.125 0.000 1.079 92 T HN 0.600 nan 8.240 nan 0.000 0.496 93 T N 0.867 115.373 114.554 -0.080 0.000 2.971 93 T HA 0.431 4.781 4.350 -0.000 0.000 0.304 93 T C -1.228 173.427 174.700 -0.075 0.000 1.038 93 T CA -0.747 61.301 62.100 -0.086 0.000 1.007 93 T CB 1.064 69.932 68.868 -0.001 0.000 1.055 93 T HN 0.780 nan 8.240 nan 0.000 0.451 94 N N 3.816 122.492 118.700 -0.041 0.000 2.521 94 N HA 0.511 5.251 4.740 -0.000 0.000 0.236 94 N C -0.510 174.945 175.510 -0.092 0.000 1.067 94 N CA -0.352 52.692 53.050 -0.010 0.000 0.939 94 N CB 0.329 38.917 38.487 0.169 0.000 1.201 94 N HN 0.574 nan 8.380 nan 0.000 0.511 95 V N 0.267 119.990 119.914 -0.318 0.000 3.130 95 V HA 0.665 4.785 4.120 -0.000 0.000 0.310 95 V C -1.262 174.494 176.094 -0.565 0.000 1.158 95 V CA -1.001 61.112 62.300 -0.312 0.000 1.029 95 V CB 1.231 33.016 31.823 -0.063 0.000 1.057 95 V HN 0.264 nan 8.190 nan 0.000 0.436 96 Y N 0.474 120.818 120.300 0.073 0.000 2.462 96 Y HA 0.674 5.224 4.550 -0.000 0.000 0.346 96 Y C 1.119 177.051 175.900 0.053 0.000 0.976 96 Y CA -0.885 57.255 58.100 0.068 0.000 1.044 96 Y CB 2.643 41.145 38.460 0.069 0.000 1.230 96 Y HN 0.534 nan 8.280 nan 0.000 0.455 97 R N 0.716 121.321 120.500 0.175 0.000 2.290 97 R HA 0.115 4.455 4.340 -0.000 0.000 0.197 97 R C -0.213 176.148 176.300 0.101 0.000 0.913 97 R CA 0.214 56.381 56.100 0.112 0.000 1.040 97 R CB 0.392 30.737 30.300 0.075 0.000 0.992 97 R HN 0.628 nan 8.270 nan 0.000 0.500 98 N N 0.575 119.344 118.700 0.115 0.000 2.621 98 N HA 0.138 4.878 4.740 -0.000 0.000 0.271 98 N C -0.422 175.104 175.510 0.027 0.000 1.181 98 N CA -0.276 52.809 53.050 0.059 0.000 0.805 98 N CB 0.847 39.358 38.487 0.041 0.000 1.351 98 N HN -0.100 nan 8.380 nan 0.000 0.539 99 R N 1.075 121.580 120.500 0.009 0.000 2.449 99 R HA 0.044 4.384 4.340 -0.000 0.000 0.262 99 R C -0.577 175.647 176.300 -0.127 0.000 1.006 99 R CA -0.072 55.992 56.100 -0.059 0.000 1.104 99 R CB -0.091 30.209 30.300 -0.001 0.000 1.206 99 R HN 0.388 nan 8.270 nan 0.000 0.538 100 D N 0.184 120.517 120.400 -0.111 0.000 2.467 100 D HA 0.155 4.795 4.640 -0.000 0.000 0.220 100 D C 0.875 177.062 176.300 -0.189 0.000 1.103 100 D CA -0.358 53.568 54.000 -0.122 0.000 0.886 100 D CB 1.189 41.953 40.800 -0.059 0.000 1.025 100 D HN 0.122 nan 8.370 nan 0.000 0.514 101 A N 2.702 125.313 122.820 -0.348 0.000 2.131 101 A HA -0.121 4.199 4.320 -0.000 0.000 0.220 101 A C 2.021 179.499 177.584 -0.177 0.000 1.158 101 A CA 1.066 52.861 52.037 -0.403 0.000 0.665 101 A CB -0.158 18.355 19.000 -0.812 0.000 0.795 101 A HN 0.494 nan 8.150 nan 0.000 0.460 102 S N -0.553 115.080 115.700 -0.112 0.000 2.522 102 S HA 0.060 4.529 4.470 -0.000 0.000 0.227 102 S C 1.060 175.638 174.600 -0.038 0.000 0.986 102 S CA 0.514 58.683 58.200 -0.051 0.000 0.929 102 S CB -0.160 63.021 63.200 -0.031 0.000 0.769 102 S HN 0.536 nan 8.310 nan 0.000 0.529 103 S N 0.390 116.061 115.700 -0.049 0.000 2.586 103 S HA 0.493 4.963 4.470 -0.000 0.000 0.274 103 S C 1.322 175.911 174.600 -0.018 0.000 1.281 103 S CA -0.493 57.690 58.200 -0.027 0.000 1.035 103 S CB 1.269 64.453 63.200 -0.026 0.000 0.962 103 S HN 0.327 nan 8.310 nan 0.000 0.512 104 G N 1.320 110.118 108.800 -0.005 0.000 2.572 104 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.216 104 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.216 104 G C 0.887 175.793 174.900 0.010 0.000 1.133 104 G CA 0.851 45.953 45.100 0.004 0.000 0.791 104 G HN 0.820 nan 8.290 nan 0.000 0.538 105 T N -0.913 113.647 114.554 0.010 0.000 3.174 105 T HA 0.177 4.527 4.350 -0.000 0.000 0.269 105 T C 0.468 175.183 174.700 0.025 0.000 1.017 105 T CA -0.495 61.617 62.100 0.020 0.000 0.899 105 T CB -0.218 68.662 68.868 0.020 0.000 1.077 105 T HN 0.360 nan 8.240 nan 0.000 0.552 106 N N 1.952 120.657 118.700 0.009 0.000 2.508 106 N HA 0.141 4.881 4.740 -0.000 0.000 0.264 106 N C 0.113 175.649 175.510 0.044 0.000 1.216 106 N CA -0.293 52.758 53.050 0.002 0.000 0.943 106 N CB 0.667 39.117 38.487 -0.063 0.000 1.113 106 N HN 0.186 nan 8.380 nan 0.000 0.447 107 D N 1.911 122.371 120.400 0.099 0.000 2.501 107 D HA 0.059 4.699 4.640 -0.000 0.000 0.226 107 D C 0.568 177.025 176.300 0.262 0.000 1.198 107 D CA 0.089 54.199 54.000 0.183 0.000 0.830 107 D CB -0.237 40.696 40.800 0.222 0.000 1.014 107 D HN 0.638 nan 8.370 nan 0.000 0.496 108 M N 0.026 119.665 119.600 0.064 0.000 2.510 108 M HA 0.245 4.725 4.480 -0.000 0.000 0.256 108 M C 1.423 177.794 176.300 0.118 0.000 1.132 108 M CA 0.491 55.749 55.300 -0.069 0.000 1.105 108 M CB 0.226 32.621 32.600 -0.340 0.000 1.375 108 M HN 0.174 nan 8.290 nan 0.000 0.477 109 G N 1.964 110.830 108.800 0.110 0.000 2.602 109 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.306 109 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.306 109 G C 0.383 175.388 174.900 0.175 0.000 1.301 109 G CA 0.262 45.441 45.100 0.133 0.000 0.974 109 G HN 0.418 nan 8.290 nan 0.000 0.547 110 L N -0.955 120.384 121.223 0.194 0.000 2.591 110 L HA 0.177 4.517 4.340 -0.000 0.000 0.228 110 L C 2.239 179.295 176.870 0.309 0.000 1.133 110 L CA 0.202 55.172 54.840 0.215 0.000 0.880 110 L CB -0.105 42.048 42.059 0.157 0.000 1.033 110 L HN 0.552 nan 8.230 nan 0.000 0.450 111 W N -0.076 121.298 121.300 0.124 0.000 2.519 111 W HA -0.202 4.458 4.660 -0.000 0.000 0.266 111 W C 2.377 178.969 176.519 0.122 0.000 1.253 111 W CA 0.538 57.960 57.345 0.129 0.000 1.274 111 W CB -0.368 29.197 29.460 0.174 0.000 1.114 111 W HN 0.244 nan 8.180 nan 0.000 0.596 112 Y N 0.924 121.274 120.300 0.084 0.000 2.333 112 Y HA -0.210 4.340 4.550 0.000 0.000 0.290 112 Y C 2.105 177.999 175.900 -0.011 0.000 1.144 112 Y CA 2.215 60.292 58.100 -0.039 0.000 1.228 112 Y CB -0.574 37.850 38.460 -0.060 0.000 0.985 112 Y HN -0.185 nan 8.280 nan 0.000 0.542 113 S N -0.031 115.656 115.700 -0.023 0.000 2.650 113 S HA 0.041 4.511 4.470 -0.000 0.000 0.219 113 S C 1.408 175.957 174.600 -0.084 0.000 0.960 113 S CA 0.265 58.392 58.200 -0.121 0.000 0.925 113 S CB 0.019 63.229 63.200 0.018 0.000 0.775 113 S HN 0.358 nan 8.310 nan 0.000 0.525 114 K N 0.613 120.975 120.400 -0.063 0.000 2.485 114 K HA 0.373 4.693 4.320 -0.000 0.000 0.200 114 K C 0.604 177.115 176.600 -0.148 0.000 1.344 114 K CA 0.443 56.703 56.287 -0.046 0.000 0.948 114 K CB 0.464 33.030 32.500 0.110 0.000 1.454 114 K HN 0.473 nan 8.250 nan 0.000 0.502 115 I N -0.483 119.932 120.570 -0.259 0.000 3.002 115 I HA 0.459 4.629 4.170 -0.000 0.000 0.310 115 I C -2.544 173.453 176.117 -0.200 0.000 1.087 115 I CA -2.629 58.496 61.300 -0.290 0.000 1.017 115 I CB 2.436 40.167 38.000 -0.449 0.000 1.226 115 I HN -0.218 nan 8.210 nan 0.000 0.443 116 P HA 0.078 nan 4.420 nan 0.000 0.237 116 P C 0.798 178.189 177.300 0.151 0.000 1.788 116 P CA -0.147 62.964 63.100 0.017 0.000 1.061 116 P CB -0.065 31.632 31.700 -0.005 0.000 1.967 117 T N -0.930 113.651 114.554 0.045 0.000 2.833 117 T HA -0.194 4.156 4.350 -0.000 0.000 0.269 117 T C 1.486 176.169 174.700 -0.029 0.000 1.054 117 T CA 1.013 63.081 62.100 -0.055 0.000 1.135 117 T CB -0.588 68.059 68.868 -0.368 0.000 0.869 117 T HN 0.312 nan 8.240 nan 0.000 0.466 118 E N 2.576 122.799 120.200 0.039 0.000 2.510 118 E HA -0.123 4.227 4.350 -0.000 0.000 0.202 118 E C 1.599 178.239 176.600 0.068 0.000 1.072 118 E CA 1.332 57.759 56.400 0.046 0.000 0.883 118 E CB -1.016 28.730 29.700 0.077 0.000 0.818 118 E HN 0.774 nan 8.360 nan 0.000 0.548 119 T N -1.396 113.203 114.554 0.075 0.000 3.144 119 T HA 0.253 4.603 4.350 -0.000 0.000 0.249 119 T C 0.874 175.637 174.700 0.105 0.000 1.089 119 T CA -0.333 61.791 62.100 0.040 0.000 0.989 119 T CB -0.260 68.584 68.868 -0.040 0.000 0.992 119 T HN 0.092 nan 8.240 nan 0.000 0.540 120 L N 2.313 123.603 121.223 0.111 0.000 2.506 120 L HA 0.445 4.785 4.340 -0.000 0.000 0.247 120 L C -2.779 174.198 176.870 0.177 0.000 1.141 120 L CA -2.365 52.524 54.840 0.081 0.000 0.973 120 L CB 1.069 43.119 42.059 -0.015 0.000 1.319 120 L HN -0.033 nan 8.230 nan 0.000 0.455 121 P HA 0.164 nan 4.420 nan 0.000 0.276 121 P C -0.208 177.168 177.300 0.126 0.000 1.230 121 P CA -0.215 62.983 63.100 0.163 0.000 0.776 121 P CB 1.074 32.873 31.700 0.165 0.000 0.888 122 A N 2.701 125.578 122.820 0.095 0.000 2.407 122 A HA 0.244 4.564 4.320 -0.000 0.000 0.248 122 A C 0.656 178.276 177.584 0.060 0.000 1.082 122 A CA 0.032 52.103 52.037 0.056 0.000 0.785 122 A CB -0.608 18.414 19.000 0.037 0.000 1.020 122 A HN 0.705 nan 8.150 nan 0.000 0.489 123 D N -0.419 120.006 120.400 0.041 0.000 3.012 123 D HA -0.157 4.483 4.640 -0.000 0.000 0.222 123 D C 0.446 176.774 176.300 0.047 0.000 1.167 123 D CA 1.641 55.661 54.000 0.033 0.000 0.854 123 D CB -1.796 39.021 40.800 0.028 0.000 1.107 123 D HN 0.879 nan 8.370 nan 0.000 0.421 124 S N -1.204 114.541 115.700 0.075 0.000 2.722 124 S HA 0.444 4.914 4.470 -0.000 0.000 0.292 124 S C 1.073 175.701 174.600 0.047 0.000 1.135 124 S CA -0.644 57.613 58.200 0.095 0.000 1.003 124 S CB 1.761 65.078 63.200 0.196 0.000 1.067 124 S HN 0.097 nan 8.310 nan 0.000 0.546 125 Y N 0.571 120.769 120.300 -0.170 0.000 2.139 125 Y HA -0.223 4.327 4.550 -0.000 0.000 0.282 125 Y C 1.699 177.440 175.900 -0.265 0.000 1.179 125 Y CA 1.849 59.762 58.100 -0.312 0.000 1.161 125 Y CB -0.611 37.503 38.460 -0.577 0.000 0.970 125 Y HN 0.775 nan 8.280 nan 0.000 0.511 126 W N -0.242 121.056 121.300 -0.003 0.000 2.350 126 W HA -0.147 4.513 4.660 -0.000 0.000 0.289 126 W C 2.565 178.977 176.519 -0.178 0.000 1.215 126 W CA 1.030 58.286 57.345 -0.149 0.000 1.236 126 W CB -0.483 28.936 29.460 -0.067 0.000 1.130 126 W HN 0.162 nan 8.180 nan 0.000 0.541 127 A N -0.662 122.215 122.820 0.096 0.000 2.167 127 A HA -0.009 4.311 4.320 -0.000 0.000 0.214 127 A C 0.887 178.472 177.584 0.002 0.000 1.151 127 A CA 0.522 52.601 52.037 0.069 0.000 0.735 127 A CB -0.374 18.661 19.000 0.058 0.000 0.802 127 A HN 0.093 nan 8.150 nan 0.000 0.467 128 Q N 0.404 120.146 119.800 -0.097 0.000 2.261 128 Q HA 0.393 4.733 4.340 -0.000 0.000 0.252 128 Q C -0.126 175.798 176.000 -0.126 0.000 0.915 128 Q CA -0.350 55.376 55.803 -0.130 0.000 0.915 128 Q CB 0.785 29.412 28.738 -0.184 0.000 1.204 128 Q HN 0.319 nan 8.270 nan 0.000 0.421 129 I N 2.133 122.638 120.570 -0.109 0.000 2.752 129 I HA -0.096 4.074 4.170 -0.000 0.000 0.287 129 I C 0.726 176.777 176.117 -0.111 0.000 1.188 129 I CA 0.225 61.466 61.300 -0.098 0.000 1.427 129 I CB 0.101 37.977 38.000 -0.206 0.000 1.365 129 I HN 0.639 nan 8.210 nan 0.000 0.585 130 D N 5.244 125.607 120.400 -0.061 0.000 2.455 130 D HA -0.085 4.555 4.640 -0.000 0.000 0.241 130 D C 0.785 177.049 176.300 -0.061 0.000 1.138 130 D CA -0.084 53.882 54.000 -0.056 0.000 0.877 130 D CB 1.003 41.801 40.800 -0.002 0.000 1.187 130 D HN 0.387 nan 8.370 nan 0.000 0.451 131 D N 3.756 124.124 120.400 -0.054 0.000 2.149 131 D HA -0.176 4.464 4.640 -0.000 0.000 0.198 131 D C 1.808 178.088 176.300 -0.033 0.000 0.990 131 D CA 0.995 54.968 54.000 -0.045 0.000 0.839 131 D CB 0.089 40.876 40.800 -0.022 0.000 0.948 131 D HN 0.509 nan 8.370 nan 0.000 0.460 132 R N 0.412 120.901 120.500 -0.018 0.000 2.193 132 R HA -0.040 4.300 4.340 -0.000 0.000 0.229 132 R C 1.672 177.961 176.300 -0.018 0.000 1.110 132 R CA 0.738 56.831 56.100 -0.012 0.000 0.988 132 R CB -0.135 30.164 30.300 -0.001 0.000 0.871 132 R HN 0.364 nan 8.270 nan 0.000 0.458 133 I N -3.550 117.006 120.570 -0.023 0.000 3.326 133 I HA 0.432 4.602 4.170 -0.000 0.000 0.336 133 I C -0.176 175.920 176.117 -0.035 0.000 1.543 133 I CA -0.899 60.397 61.300 -0.006 0.000 1.013 133 I CB 0.758 38.760 38.000 0.002 0.000 1.468 133 I HN -0.210 nan 8.210 nan 0.000 0.515 134 A N 2.506 125.274 122.820 -0.088 0.000 2.598 134 A HA 0.224 4.544 4.320 -0.000 0.000 0.239 134 A C -2.101 175.346 177.584 -0.227 0.000 1.032 134 A CA -0.365 51.572 52.037 -0.166 0.000 0.760 134 A CB -0.809 18.124 19.000 -0.111 0.000 0.946 134 A HN 0.366 nan 8.150 nan 0.000 0.512 135 P HA 0.254 nan 4.420 nan 0.000 0.261 135 P C 0.084 177.290 177.300 -0.156 0.000 1.183 135 P CA 0.706 63.580 63.100 -0.376 0.000 0.761 135 P CB 0.600 32.005 31.700 -0.491 0.000 0.785 136 A N 3.276 126.053 122.820 -0.072 0.000 2.259 136 A HA 0.238 4.558 4.320 -0.000 0.000 0.278 136 A C -0.162 177.381 177.584 -0.069 0.000 1.107 136 A CA -0.502 51.501 52.037 -0.056 0.000 0.828 136 A CB -0.143 18.837 19.000 -0.032 0.000 1.111 136 A HN 0.499 nan 8.150 nan 0.000 0.498 137 D N -0.196 120.168 120.400 -0.059 0.000 2.458 137 D HA 0.389 5.029 4.640 -0.000 0.000 0.243 137 D C 1.198 177.456 176.300 -0.069 0.000 1.146 137 D CA 1.965 55.930 54.000 -0.058 0.000 0.877 137 D CB 0.395 41.169 40.800 -0.044 0.000 1.176 137 D HN 1.041 nan 8.370 nan 0.000 0.461 138 G N 1.884 110.639 108.800 -0.075 0.000 2.217 138 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.246 138 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.246 138 G C 0.263 175.072 174.900 -0.152 0.000 0.990 138 G CA -0.232 44.813 45.100 -0.093 0.000 0.627 138 G HN 0.551 nan 8.290 nan 0.000 0.522 139 E N 0.070 120.181 120.200 -0.147 0.000 2.373 139 E HA 0.456 4.806 4.350 -0.000 0.000 0.263 139 E C 0.157 176.646 176.600 -0.185 0.000 1.073 139 E CA -0.266 56.019 56.400 -0.192 0.000 0.894 139 E CB 1.699 31.373 29.700 -0.044 0.000 1.008 139 E HN 0.168 nan 8.360 nan 0.000 0.420 140 V N 2.542 122.292 119.914 -0.273 0.000 2.472 140 V HA 0.219 4.339 4.120 -0.000 0.000 0.290 140 V C -0.102 176.000 176.094 0.013 0.000 1.037 140 V CA -0.724 61.483 62.300 -0.155 0.000 0.908 140 V CB 1.587 33.247 31.823 -0.272 0.000 0.985 140 V HN 0.352 nan 8.190 nan 0.000 0.454 141 V N 6.102 126.024 119.914 0.015 0.000 2.357 141 V HA 0.466 4.586 4.120 -0.000 0.000 0.284 141 V C -0.159 175.959 176.094 0.040 0.000 1.018 141 V CA -0.324 61.997 62.300 0.035 0.000 0.841 141 V CB 1.560 33.358 31.823 -0.041 0.000 0.991 141 V HN 0.677 nan 8.190 nan 0.000 0.437 142 I N 4.393 124.989 120.570 0.043 0.000 2.321 142 I HA 0.333 4.503 4.170 -0.000 0.000 0.291 142 I C 0.419 176.527 176.117 -0.014 0.000 0.998 142 I CA -0.288 61.024 61.300 0.021 0.000 1.227 142 I CB 1.280 39.277 38.000 -0.005 0.000 1.368 142 I HN 0.606 nan 8.210 nan 0.000 0.466 143 E N 7.613 127.803 120.200 -0.017 0.000 2.152 143 E HA 0.192 4.542 4.350 -0.000 0.000 0.285 143 E C -0.616 175.946 176.600 -0.062 0.000 1.043 143 E CA -0.479 55.894 56.400 -0.045 0.000 0.839 143 E CB 0.951 30.627 29.700 -0.040 0.000 1.069 143 E HN 0.467 nan 8.360 nan 0.000 0.399 144 K N 1.791 122.138 120.400 -0.088 0.000 2.221 144 K HA 0.390 4.710 4.320 -0.000 0.000 0.243 144 K C -0.130 176.406 176.600 -0.107 0.000 0.968 144 K CA -0.734 55.506 56.287 -0.079 0.000 0.846 144 K CB 1.530 33.983 32.500 -0.078 0.000 1.141 144 K HN 0.260 nan 8.250 nan 0.000 0.434 145 N N -0.426 118.256 118.700 -0.029 0.000 2.227 145 N HA 0.092 4.832 4.740 -0.000 0.000 0.196 145 N C -0.514 175.173 175.510 0.296 0.000 1.142 145 N CA -0.360 52.733 53.050 0.072 0.000 0.887 145 N CB 0.519 39.115 38.487 0.181 0.000 1.022 145 N HN 0.272 nan 8.380 nan 0.000 0.500 146 R N -0.181 120.372 120.500 0.089 0.000 2.905 146 R HA 0.483 4.823 4.340 -0.000 0.000 0.260 146 R C 0.523 176.600 176.300 -0.372 0.000 1.086 146 R CA -0.552 55.423 56.100 -0.208 0.000 0.978 146 R CB 0.207 30.375 30.300 -0.221 0.000 1.215 146 R HN -0.092 nan 8.270 nan 0.000 0.480 147 A N 0.703 123.011 122.820 -0.853 0.000 1.873 147 A HA -0.132 4.188 4.320 -0.000 0.000 0.218 147 A C 1.127 178.635 177.584 -0.128 0.000 1.193 147 A CA 1.980 53.827 52.037 -0.316 0.000 0.629 147 A CB -0.408 18.492 19.000 -0.167 0.000 0.826 147 A HN 0.546 nan 8.150 nan 0.000 0.447 148 S N -1.434 114.098 115.700 -0.280 0.000 2.580 148 S HA 0.441 4.911 4.470 -0.000 0.000 0.274 148 S C 1.141 175.626 174.600 -0.191 0.000 1.329 148 S CA 0.031 58.043 58.200 -0.314 0.000 1.036 148 S CB 1.213 63.992 63.200 -0.702 0.000 0.919 148 S HN 0.920 nan 8.310 nan 0.000 0.515 149 A N 4.066 126.777 122.820 -0.182 0.000 2.121 149 A HA 0.113 4.433 4.320 -0.000 0.000 0.218 149 A C 1.366 178.764 177.584 -0.310 0.000 1.154 149 A CA 0.984 52.860 52.037 -0.268 0.000 0.679 149 A CB -0.630 18.136 19.000 -0.391 0.000 0.795 149 A HN 0.838 nan 8.150 nan 0.000 0.458 150 F N 0.864 120.702 119.950 -0.188 0.000 2.147 150 F HA 0.084 4.611 4.527 -0.000 0.000 0.291 150 F C -1.157 174.573 175.800 -0.116 0.000 1.093 150 F CA -0.035 57.878 58.000 -0.144 0.000 1.263 150 F CB -1.006 37.915 39.000 -0.131 0.000 1.036 150 F HN 0.061 nan 8.300 nan 0.000 0.481 151 P HA 0.058 nan 4.420 nan 0.000 0.264 151 P C 0.728 178.031 177.300 0.005 0.000 1.193 151 P CA 1.325 64.433 63.100 0.012 0.000 0.763 151 P CB 0.601 32.282 31.700 -0.031 0.000 0.810 152 G N 2.020 110.831 108.800 0.019 0.000 2.166 152 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.260 152 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.260 152 G C 0.347 175.252 174.900 0.009 0.000 0.986 152 G CA 0.798 45.909 45.100 0.018 0.000 0.683 152 G HN 0.926 nan 8.290 nan 0.000 0.527 153 T N -2.923 111.631 114.554 0.001 0.000 2.905 153 T HA 0.570 4.920 4.350 -0.000 0.000 0.283 153 T C 0.972 175.674 174.700 0.003 0.000 1.031 153 T CA 0.083 62.178 62.100 -0.008 0.000 1.002 153 T CB 1.219 70.057 68.868 -0.051 0.000 1.200 153 T HN 0.557 nan 8.240 nan 0.000 0.560 154 N N -0.032 118.678 118.700 0.017 0.000 2.276 154 N HA 0.101 4.841 4.740 -0.000 0.000 0.212 154 N C 1.531 177.070 175.510 0.049 0.000 1.127 154 N CA -0.359 52.690 53.050 -0.002 0.000 0.834 154 N CB 0.008 38.458 38.487 -0.061 0.000 1.014 154 N HN 0.356 nan 8.380 nan 0.000 0.491 155 L N 1.577 122.794 121.223 -0.009 0.000 2.012 155 L HA -0.156 4.184 4.340 -0.000 0.000 0.210 155 L C 2.364 179.170 176.870 -0.106 0.000 1.073 155 L CA 1.844 56.593 54.840 -0.151 0.000 0.748 155 L CB -0.613 41.096 42.059 -0.584 0.000 0.891 155 L HN 0.268 nan 8.230 nan 0.000 0.431 156 E N -0.771 119.444 120.200 0.024 0.000 2.153 156 E HA -0.219 4.131 4.350 -0.000 0.000 0.194 156 E C 2.214 178.870 176.600 0.093 0.000 0.988 156 E CA 1.187 57.689 56.400 0.169 0.000 0.811 156 E CB -0.149 29.741 29.700 0.318 0.000 0.746 156 E HN 0.615 nan 8.360 nan 0.000 0.466 157 L N -0.290 120.942 121.223 0.015 0.000 2.046 157 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 157 L C 2.240 179.071 176.870 -0.065 0.000 1.077 157 L CA 1.109 55.913 54.840 -0.061 0.000 0.747 157 L CB -0.516 41.432 42.059 -0.186 0.000 0.896 157 L HN 0.187 nan 8.230 nan 0.000 0.432 158 F N 0.044 119.967 119.950 -0.045 0.000 2.113 158 F HA -0.190 4.337 4.527 -0.000 0.000 0.297 158 F C 2.380 178.162 175.800 -0.030 0.000 1.103 158 F CA 1.159 59.154 58.000 -0.008 0.000 1.248 158 F CB -0.572 38.434 39.000 0.010 0.000 0.999 158 F HN -0.086 nan 8.300 nan 0.000 0.475 159 L N -0.767 120.472 121.223 0.027 0.000 2.056 159 L HA -0.179 4.161 4.340 -0.000 0.000 0.207 159 L C 2.341 179.288 176.870 0.128 0.000 1.078 159 L CA 1.602 56.356 54.840 -0.143 0.000 0.749 159 L CB -1.227 40.348 42.059 -0.808 0.000 0.901 159 L HN 0.186 nan 8.230 nan 0.000 0.433 160 T N -1.019 113.674 114.554 0.230 0.000 2.698 160 T HA -0.121 4.229 4.350 -0.000 0.000 0.260 160 T C 2.120 176.924 174.700 0.173 0.000 1.044 160 T CA 1.543 63.813 62.100 0.283 0.000 1.149 160 T CB -0.226 68.782 68.868 0.234 0.000 0.864 160 T HN 0.221 nan 8.240 nan 0.000 0.419 161 S N 2.098 117.870 115.700 0.120 0.000 2.400 161 S HA -0.089 4.381 4.470 -0.000 0.000 0.232 161 S C 1.520 176.192 174.600 0.121 0.000 1.025 161 S CA 1.032 59.288 58.200 0.093 0.000 0.993 161 S CB -0.459 62.772 63.200 0.052 0.000 0.808 161 S HN 0.572 nan 8.310 nan 0.000 0.478 162 N N 0.579 119.380 118.700 0.168 0.000 2.251 162 N HA 0.149 4.889 4.740 -0.000 0.000 0.217 162 N C -0.760 174.868 175.510 0.196 0.000 1.124 162 N CA -0.294 52.873 53.050 0.196 0.000 0.843 162 N CB 0.321 38.974 38.487 0.276 0.000 1.024 162 N HN -0.020 nan 8.380 nan 0.000 0.501 163 R N 0.818 121.425 120.500 0.177 0.000 3.322 163 R HA -0.163 4.177 4.340 -0.000 0.000 0.253 163 R C -0.579 175.846 176.300 0.209 0.000 0.987 163 R CA 0.545 56.748 56.100 0.171 0.000 0.666 163 R CB -2.463 27.897 30.300 0.100 0.000 1.072 163 R HN 0.326 nan 8.270 nan 0.000 0.447 164 I N 1.923 122.652 120.570 0.265 0.000 2.529 164 I HA -0.004 4.166 4.170 -0.000 0.000 0.284 164 I C 1.677 177.994 176.117 0.334 0.000 1.082 164 I CA 0.162 61.628 61.300 0.277 0.000 1.406 164 I CB 0.997 39.096 38.000 0.164 0.000 1.405 164 I HN 0.199 nan 8.210 nan 0.000 0.548 165 D N 2.059 122.629 120.400 0.282 0.000 2.474 165 D HA 0.039 4.679 4.640 -0.000 0.000 0.213 165 D C 0.081 176.531 176.300 0.250 0.000 1.120 165 D CA 0.092 54.252 54.000 0.267 0.000 0.836 165 D CB 0.493 41.395 40.800 0.170 0.000 1.019 165 D HN 0.356 nan 8.370 nan 0.000 0.507 166 T N 0.803 115.498 114.554 0.236 0.000 2.921 166 T HA 0.492 4.842 4.350 -0.000 0.000 0.297 166 T C -1.424 173.363 174.700 0.144 0.000 1.013 166 T CA -0.614 61.594 62.100 0.179 0.000 0.990 166 T CB 2.150 71.133 68.868 0.192 0.000 1.023 166 T HN -0.008 nan 8.240 nan 0.000 0.447 167 L N 4.197 125.479 121.223 0.098 0.000 2.342 167 L HA 0.620 4.960 4.340 -0.000 0.000 0.276 167 L C -1.052 175.822 176.870 0.007 0.000 0.997 167 L CA -0.551 54.307 54.840 0.030 0.000 0.838 167 L CB 0.605 42.678 42.059 0.023 0.000 1.224 167 L HN 0.646 nan 8.230 nan 0.000 0.416 168 I N 5.492 126.062 120.570 -0.001 0.000 2.352 168 I HA 0.340 4.510 4.170 -0.000 0.000 0.290 168 I C -0.483 175.594 176.117 -0.067 0.000 1.036 168 I CA -0.429 60.867 61.300 -0.008 0.000 1.336 168 I CB 1.276 39.301 38.000 0.042 0.000 1.407 168 I HN 0.235 nan 8.210 nan 0.000 0.497 169 V N 5.473 125.355 119.914 -0.053 0.000 2.495 169 V HA 0.558 4.678 4.120 -0.000 0.000 0.298 169 V C 0.269 176.340 176.094 -0.038 0.000 1.031 169 V CA -0.420 61.837 62.300 -0.071 0.000 0.871 169 V CB 1.792 33.587 31.823 -0.047 0.000 0.988 169 V HN 0.892 nan 8.190 nan 0.000 0.432 170 T N 1.026 115.561 114.554 -0.031 0.000 2.858 170 T HA 0.992 5.342 4.350 -0.000 0.000 0.285 170 T C 0.121 174.825 174.700 0.008 0.000 1.052 170 T CA 0.013 62.129 62.100 0.027 0.000 1.009 170 T CB 2.005 70.947 68.868 0.122 0.000 1.241 170 T HN 1.896 nan 8.240 nan 0.000 0.542 171 G N -0.067 108.740 108.800 0.011 0.000 2.337 171 G HA2 0.484 4.444 3.960 -0.000 0.000 0.197 171 G HA3 0.484 4.444 3.960 -0.000 0.000 0.197 171 G C -0.735 174.154 174.900 -0.019 0.000 1.238 171 G CA -0.219 44.868 45.100 -0.022 0.000 1.119 171 G HN 1.830 nan 8.290 nan 0.000 0.514 172 A N -0.579 122.197 122.820 -0.073 0.000 2.414 172 A HA 1.021 5.341 4.320 -0.000 0.000 0.306 172 A C 0.168 177.740 177.584 -0.020 0.000 1.054 172 A CA 0.738 52.764 52.037 -0.018 0.000 0.724 172 A CB 1.625 20.646 19.000 0.036 0.000 1.267 172 A HN 2.301 nan 8.150 nan 0.000 0.418 173 T N -1.129 113.487 114.554 0.103 0.000 2.940 173 T HA 0.630 4.980 4.350 -0.000 0.000 0.288 173 T C 1.206 175.962 174.700 0.093 0.000 1.033 173 T CA 0.026 62.200 62.100 0.123 0.000 1.033 173 T CB 1.598 70.573 68.868 0.179 0.000 1.079 173 T HN 1.486 nan 8.240 nan 0.000 0.496 174 A N 1.140 123.999 122.820 0.065 0.000 1.948 174 A HA 0.154 4.474 4.320 -0.000 0.000 0.220 174 A C 2.337 179.973 177.584 0.087 0.000 1.177 174 A CA 1.798 53.868 52.037 0.056 0.000 0.636 174 A CB -1.314 17.697 19.000 0.018 0.000 0.815 174 A HN 1.301 nan 8.150 nan 0.000 0.449 175 A N -1.791 121.087 122.820 0.098 0.000 2.275 175 A HA 0.509 4.829 4.320 -0.000 0.000 0.212 175 A C 1.449 179.138 177.584 0.175 0.000 1.201 175 A CA 1.127 53.249 52.037 0.142 0.000 0.843 175 A CB -0.390 18.690 19.000 0.132 0.000 0.873 175 A HN 0.718 nan 8.150 nan 0.000 0.492 176 G N -1.426 107.489 108.800 0.191 0.000 3.054 176 G HA2 0.211 4.171 3.960 -0.000 0.000 0.201 176 G HA3 0.211 4.171 3.960 -0.000 0.000 0.201 176 G C 1.081 176.121 174.900 0.233 0.000 1.694 176 G CA 0.682 45.944 45.100 0.270 0.000 0.742 176 G HN 0.222 nan 8.290 nan 0.000 0.790 177 C N 0.401 119.848 119.300 0.245 0.000 2.403 177 C HA -0.000 4.460 4.460 -0.000 0.000 0.279 177 C C 3.029 178.060 174.990 0.070 0.000 1.269 177 C CA 0.924 60.030 59.018 0.147 0.000 1.774 177 C CB -0.999 26.806 27.740 0.109 0.000 1.993 177 C HN 0.257 nan 8.230 nan 0.000 0.496 178 V N 0.584 120.533 119.914 0.059 0.000 2.323 178 V HA -0.178 3.942 4.120 -0.000 0.000 0.244 178 V C 2.761 178.879 176.094 0.040 0.000 1.041 178 V CA 1.878 64.196 62.300 0.029 0.000 1.025 178 V CB -0.709 31.130 31.823 0.026 0.000 0.656 178 V HN 0.486 nan 8.190 nan 0.000 0.451 179 R N -0.676 119.860 120.500 0.060 0.000 2.070 179 R HA -0.212 4.128 4.340 -0.000 0.000 0.233 179 R C 2.419 178.728 176.300 0.015 0.000 1.137 179 R CA 2.163 58.280 56.100 0.029 0.000 0.945 179 R CB -0.531 29.794 30.300 0.043 0.000 0.845 179 R HN 0.704 nan 8.270 nan 0.000 0.430 180 H N -0.859 118.175 119.070 -0.060 0.000 2.387 180 H HA -0.093 4.463 4.556 0.000 0.000 0.299 180 H C 1.538 176.836 175.328 -0.050 0.000 1.099 180 H CA 1.691 57.687 56.048 -0.087 0.000 1.315 180 H CB 0.286 30.009 29.762 -0.066 0.000 1.380 180 H HN 0.218 nan 8.280 nan 0.000 0.513 181 T N -0.017 114.553 114.554 0.028 0.000 2.674 181 T HA -0.144 4.206 4.350 -0.000 0.000 0.265 181 T C 2.185 176.939 174.700 0.091 0.000 1.039 181 T CA 1.227 63.358 62.100 0.052 0.000 1.150 181 T CB -0.403 68.462 68.868 -0.005 0.000 0.864 181 T HN 0.115 nan 8.240 nan 0.000 0.427 182 V N 2.566 122.499 119.914 0.032 0.000 2.287 182 V HA -0.220 3.900 4.120 -0.000 0.000 0.248 182 V C 2.720 178.803 176.094 -0.019 0.000 1.053 182 V CA 2.242 64.558 62.300 0.025 0.000 1.027 182 V CB -0.711 31.119 31.823 0.011 0.000 0.646 182 V HN 0.715 nan 8.190 nan 0.000 0.447 183 E N -0.702 119.400 120.200 -0.164 0.000 2.274 183 E HA -0.229 4.121 4.350 -0.000 0.000 0.194 183 E C 1.525 178.040 176.600 -0.142 0.000 0.996 183 E CA 1.321 57.545 56.400 -0.293 0.000 0.840 183 E CB -0.352 28.808 29.700 -0.900 0.000 0.772 183 E HN 0.505 nan 8.360 nan 0.000 0.491 184 D N 1.591 121.922 120.400 -0.115 0.000 2.144 184 D HA -0.040 4.600 4.640 -0.000 0.000 0.200 184 D C 1.998 178.084 176.300 -0.357 0.000 0.978 184 D CA 1.628 55.477 54.000 -0.252 0.000 0.833 184 D CB -0.173 40.427 40.800 -0.334 0.000 0.961 184 D HN 0.315 nan 8.370 nan 0.000 0.470 185 A N 0.851 123.608 122.820 -0.106 0.000 1.858 185 A HA -0.147 4.173 4.320 -0.000 0.000 0.216 185 A C 2.336 179.951 177.584 0.051 0.000 1.190 185 A CA 1.037 53.135 52.037 0.101 0.000 0.617 185 A CB -0.812 18.362 19.000 0.290 0.000 0.827 185 A HN 0.321 nan 8.150 nan 0.000 0.443 186 I N -0.772 119.815 120.570 0.027 0.000 2.394 186 I HA -0.181 3.989 4.170 -0.000 0.000 0.251 186 I C 2.607 178.687 176.117 -0.060 0.000 1.136 186 I CA 1.200 62.503 61.300 0.006 0.000 1.425 186 I CB -0.159 37.883 38.000 0.071 0.000 1.079 186 I HN 0.341 nan 8.210 nan 0.000 0.425 187 A N 0.874 123.652 122.820 -0.071 0.000 1.877 187 A HA -0.252 4.068 4.320 -0.000 0.000 0.216 187 A C 2.235 179.716 177.584 -0.173 0.000 1.186 187 A CA 1.929 53.907 52.037 -0.098 0.000 0.620 187 A CB -0.503 18.439 19.000 -0.097 0.000 0.822 187 A HN 0.399 nan 8.150 nan 0.000 0.443 188 K N -1.903 118.348 120.400 -0.247 0.000 2.288 188 K HA 0.179 4.499 4.320 -0.000 0.000 0.201 188 K C 0.898 177.178 176.600 -0.534 0.000 1.048 188 K CA 0.759 56.857 56.287 -0.314 0.000 0.956 188 K CB 0.015 32.353 32.500 -0.271 0.000 0.746 188 K HN 0.737 nan 8.250 nan 0.000 0.461 189 G N 0.114 108.572 108.800 -0.570 0.000 2.157 189 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.114 189 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.114 189 G C -0.709 173.741 174.900 -0.750 0.000 1.041 189 G CA -0.897 43.829 45.100 -0.624 0.000 0.714 189 G HN 0.068 nan 8.290 nan 0.000 0.492 190 F N 0.830 120.782 119.950 0.003 0.000 2.518 190 F HA 0.600 5.127 4.527 -0.000 0.000 0.323 190 F C 0.814 176.624 175.800 0.016 0.000 1.129 190 F CA -1.251 56.768 58.000 0.033 0.000 0.920 190 F CB 1.419 40.465 39.000 0.077 0.000 1.160 190 F HN -0.060 nan 8.300 nan 0.000 0.440 191 R N 3.438 124.022 120.500 0.141 0.000 2.402 191 R HA 0.205 4.545 4.340 -0.000 0.000 0.331 191 R C -2.596 173.727 176.300 0.038 0.000 1.040 191 R CA -1.409 54.722 56.100 0.051 0.000 0.980 191 R CB -0.223 30.084 30.300 0.012 0.000 0.967 191 R HN 0.205 nan 8.270 nan 0.000 0.440 192 P HA 0.170 nan 4.420 nan 0.000 0.287 192 P C -0.718 176.539 177.300 -0.072 0.000 1.294 192 P CA -0.288 62.815 63.100 0.005 0.000 0.776 192 P CB 0.788 32.512 31.700 0.039 0.000 0.889 193 I N 4.969 125.480 120.570 -0.098 0.000 2.406 193 I HA 0.302 4.472 4.170 -0.000 0.000 0.290 193 I C -0.366 175.705 176.117 -0.076 0.000 0.999 193 I CA -0.394 60.804 61.300 -0.169 0.000 1.124 193 I CB 1.330 39.137 38.000 -0.322 0.000 1.289 193 I HN 0.179 nan 8.210 nan 0.000 0.441 194 I N 9.238 129.772 120.570 -0.061 0.000 2.328 194 I HA 0.341 4.511 4.170 -0.000 0.000 0.287 194 I C -2.197 173.918 176.117 -0.003 0.000 1.012 194 I CA -1.944 59.344 61.300 -0.020 0.000 1.195 194 I CB 1.051 39.045 38.000 -0.009 0.000 1.350 194 I HN 0.329 nan 8.210 nan 0.000 0.464 195 P HA 0.148 nan 4.420 nan 0.000 0.279 195 P C 0.758 178.078 177.300 0.034 0.000 1.318 195 P CA -0.346 62.778 63.100 0.040 0.000 0.819 195 P CB 0.823 32.558 31.700 0.059 0.000 0.927 196 R N 3.752 124.271 120.500 0.032 0.000 2.159 196 R HA -0.252 4.088 4.340 -0.000 0.000 0.252 196 R C 0.965 177.285 176.300 0.034 0.000 1.144 196 R CA 2.244 58.363 56.100 0.032 0.000 0.961 196 R CB -0.232 30.089 30.300 0.034 0.000 0.877 196 R HN 0.342 nan 8.270 nan 0.000 0.444 197 E N -0.847 119.375 120.200 0.037 0.000 2.478 197 E HA -0.066 4.284 4.350 -0.000 0.000 0.198 197 E C 1.318 177.939 176.600 0.035 0.000 1.046 197 E CA 1.359 57.781 56.400 0.036 0.000 0.870 197 E CB 0.280 30.002 29.700 0.037 0.000 0.818 197 E HN 0.583 nan 8.360 nan 0.000 0.527 198 T N -1.896 112.679 114.554 0.036 0.000 3.105 198 T HA 0.223 4.573 4.350 -0.000 0.000 0.253 198 T C 0.477 175.196 174.700 0.032 0.000 1.047 198 T CA -0.355 61.766 62.100 0.035 0.000 0.944 198 T CB 0.081 68.975 68.868 0.043 0.000 1.016 198 T HN -0.135 nan 8.240 nan 0.000 0.544 199 I N 2.248 122.837 120.570 0.031 0.000 2.359 199 I HA 0.681 4.851 4.170 -0.000 0.000 0.294 199 I C 0.784 176.921 176.117 0.033 0.000 0.987 199 I CA -0.808 60.510 61.300 0.029 0.000 1.225 199 I CB 0.902 38.918 38.000 0.026 0.000 1.366 199 I HN 0.315 nan 8.210 nan 0.000 0.466 200 G N 4.242 113.068 108.800 0.042 0.000 2.658 200 G HA2 0.643 4.603 3.960 -0.000 0.000 0.292 200 G HA3 0.643 4.603 3.960 -0.000 0.000 0.292 200 G C -1.477 173.459 174.900 0.060 0.000 1.320 200 G CA -0.152 44.979 45.100 0.052 0.000 0.933 200 G HN 0.533 nan 8.290 nan 0.000 0.476 201 D N -1.834 118.598 120.400 0.053 0.000 2.838 201 D HA 0.290 4.930 4.640 -0.000 0.000 0.334 201 D C 0.157 176.482 176.300 0.043 0.000 1.315 201 D CA -0.480 53.552 54.000 0.053 0.000 0.917 201 D CB 1.636 42.436 40.800 0.000 0.000 1.435 201 D HN 0.508 nan 8.370 nan 0.000 0.517 202 R N -0.477 120.037 120.500 0.023 0.000 2.549 202 R HA 0.369 4.709 4.340 -0.000 0.000 0.344 202 R C 0.031 176.320 176.300 -0.018 0.000 0.979 202 R CA -0.305 55.801 56.100 0.009 0.000 1.140 202 R CB 0.196 30.504 30.300 0.014 0.000 1.377 202 R HN 0.107 nan 8.270 nan 0.000 0.541 203 V N -2.151 117.739 119.914 -0.039 0.000 3.130 203 V HA 0.688 4.808 4.120 -0.000 0.000 0.310 203 V C -2.724 173.314 176.094 -0.093 0.000 1.158 203 V CA -2.606 59.666 62.300 -0.048 0.000 1.029 203 V CB 1.938 33.744 31.823 -0.028 0.000 1.057 203 V HN -0.052 nan 8.190 nan 0.000 0.436 204 P HA 0.395 nan 4.420 nan 0.000 0.274 204 P C 0.949 178.071 177.300 -0.297 0.000 1.237 204 P CA 1.204 64.227 63.100 -0.128 0.000 0.793 204 P CB 1.102 32.768 31.700 -0.058 0.000 0.977 205 G N 0.725 109.324 108.800 -0.335 0.000 2.674 205 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.236 205 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.236 205 G C 1.099 175.232 174.900 -1.278 0.000 1.178 205 G CA 0.909 45.638 45.100 -0.618 0.000 0.721 205 G HN 0.544 nan 8.290 nan 0.000 0.515 206 V N -0.593 118.457 119.914 -1.440 0.000 2.380 206 V HA -0.173 3.947 4.120 -0.000 0.000 0.251 206 V C 2.676 178.407 176.094 -0.606 0.000 1.063 206 V CA 2.703 64.238 62.300 -1.274 0.000 1.055 206 V CB -1.357 30.172 31.823 -0.489 0.000 0.657 206 V HN 0.621 nan 8.190 nan 0.000 0.455 207 V N 0.257 119.973 119.914 -0.329 0.000 2.295 207 V HA -0.286 3.834 4.120 -0.000 0.000 0.246 207 V C 2.833 178.891 176.094 -0.060 0.000 1.049 207 V CA 2.540 64.763 62.300 -0.127 0.000 1.024 207 V CB -0.786 30.998 31.823 -0.065 0.000 0.648 207 V HN 0.572 nan 8.190 nan 0.000 0.447 208 Q N -0.753 119.020 119.800 -0.045 0.000 2.020 208 Q HA -0.251 4.089 4.340 -0.000 0.000 0.202 208 Q C 2.182 178.377 176.000 0.325 0.000 0.982 208 Q CA 2.498 58.402 55.803 0.168 0.000 0.838 208 Q CB -0.336 28.568 28.738 0.278 0.000 0.899 208 Q HN 0.950 nan 8.270 nan 0.000 0.423 209 W N 0.381 121.870 121.300 0.314 0.000 2.467 209 W HA 0.072 4.732 4.660 -0.000 0.000 0.275 209 W C 1.102 177.764 176.519 0.238 0.000 1.239 209 W CA 0.767 58.318 57.345 0.344 0.000 1.266 209 W CB -0.761 28.882 29.460 0.306 0.000 1.112 209 W HN 0.006 nan 8.180 nan 0.000 0.576 210 N N 0.962 119.898 118.700 0.394 0.000 2.216 210 N HA -0.071 4.669 4.740 -0.000 0.000 0.183 210 N C 1.881 177.504 175.510 0.188 0.000 1.017 210 N CA 1.786 55.020 53.050 0.307 0.000 0.861 210 N CB -0.422 38.179 38.487 0.191 0.000 0.986 210 N HN 0.112 nan 8.380 nan 0.000 0.428 211 L N -0.423 120.875 121.223 0.125 0.000 2.083 211 L HA -0.190 4.150 4.340 -0.000 0.000 0.209 211 L C 2.092 178.984 176.870 0.036 0.000 1.083 211 L CA 1.086 55.967 54.840 0.068 0.000 0.752 211 L CB -0.465 41.620 42.059 0.043 0.000 0.899 211 L HN 0.324 nan 8.230 nan 0.000 0.433 212 Y N 1.311 121.526 120.300 -0.141 0.000 2.114 212 Y HA -0.306 4.244 4.550 0.000 0.000 0.284 212 Y C 2.272 178.096 175.900 -0.126 0.000 1.143 212 Y CA 1.908 59.831 58.100 -0.295 0.000 1.135 212 Y CB -0.309 37.719 38.460 -0.720 0.000 0.980 212 Y HN 0.190 nan 8.280 nan 0.000 0.499 213 D N 0.463 120.853 120.400 -0.017 0.000 2.123 213 D HA -0.205 4.435 4.640 -0.000 0.000 0.196 213 D C 2.363 178.647 176.300 -0.025 0.000 0.992 213 D CA 1.880 55.837 54.000 -0.072 0.000 0.833 213 D CB -0.406 40.500 40.800 0.177 0.000 0.954 213 D HN 0.488 nan 8.370 nan 0.000 0.455 214 I N 0.625 121.256 120.570 0.100 0.000 2.127 214 I HA -0.282 3.888 4.170 -0.000 0.000 0.241 214 I C 2.048 178.162 176.117 -0.005 0.000 1.075 214 I CA 1.367 62.775 61.300 0.180 0.000 1.334 214 I CB -0.181 37.893 38.000 0.124 0.000 1.040 214 I HN -0.081 nan 8.210 nan 0.000 0.405 215 D N 0.603 120.942 120.400 -0.102 0.000 2.218 215 D HA -0.176 4.464 4.640 -0.000 0.000 0.204 215 D C 1.863 178.005 176.300 -0.264 0.000 0.976 215 D CA 1.037 54.943 54.000 -0.156 0.000 0.853 215 D CB 0.066 40.780 40.800 -0.143 0.000 0.939 215 D HN 0.227 nan 8.370 nan 0.000 0.481 216 N N -0.168 118.280 118.700 -0.420 0.000 2.216 216 N HA -0.033 4.707 4.740 -0.000 0.000 0.183 216 N C 0.982 176.181 175.510 -0.519 0.000 1.017 216 N CA 0.949 53.634 53.050 -0.609 0.000 0.861 216 N CB 0.149 38.018 38.487 -1.030 0.000 0.986 216 N HN 0.285 nan 8.380 nan 0.000 0.428 217 K N -1.657 118.408 120.400 -0.558 0.000 2.517 217 K HA 0.242 4.562 4.320 -0.000 0.000 0.210 217 K C -0.110 176.031 176.600 -0.765 0.000 1.166 217 K CA -0.009 55.844 56.287 -0.723 0.000 1.030 217 K CB 0.957 32.817 32.500 -1.066 0.000 0.974 217 K HN -0.013 nan 8.250 nan 0.000 0.585 218 F N -0.164 119.727 119.950 -0.098 0.000 2.912 218 F HA 0.324 4.851 4.527 -0.000 0.000 0.357 218 F C 0.770 176.528 175.800 -0.070 0.000 1.003 218 F CA -0.504 57.455 58.000 -0.069 0.000 1.132 218 F CB 1.785 40.760 39.000 -0.042 0.000 1.055 218 F HN -0.025 nan 8.300 nan 0.000 0.572 219 G N -0.591 108.242 108.800 0.055 0.000 2.495 219 G HA2 0.424 4.384 3.960 -0.000 0.000 0.294 219 G HA3 0.424 4.384 3.960 -0.000 0.000 0.294 219 G C -2.238 172.621 174.900 -0.067 0.000 1.397 219 G CA -0.685 44.412 45.100 -0.005 0.000 0.790 219 G HN -0.241 nan 8.290 nan 0.000 0.486 220 D N 0.211 120.541 120.400 -0.116 0.000 2.233 220 D HA 0.481 5.121 4.640 -0.000 0.000 0.240 220 D C -0.018 176.211 176.300 -0.119 0.000 1.074 220 D CA -0.148 53.768 54.000 -0.139 0.000 0.838 220 D CB 2.076 42.748 40.800 -0.214 0.000 1.124 220 D HN 0.182 nan 8.370 nan 0.000 0.475 221 V N 3.816 123.683 119.914 -0.078 0.000 2.406 221 V HA 0.216 4.336 4.120 -0.000 0.000 0.272 221 V C 0.502 176.574 176.094 -0.037 0.000 1.043 221 V CA -0.222 62.051 62.300 -0.046 0.000 0.915 221 V CB 1.053 32.861 31.823 -0.025 0.000 0.988 221 V HN 0.388 nan 8.190 nan 0.000 0.466 222 E N 2.059 122.246 120.200 -0.022 0.000 2.404 222 E HA 0.548 4.898 4.350 -0.000 0.000 0.264 222 E C -0.357 176.268 176.600 0.042 0.000 0.946 222 E CA -0.555 55.853 56.400 0.013 0.000 0.806 222 E CB 2.141 31.859 29.700 0.029 0.000 1.334 222 E HN 0.664 nan 8.360 nan 0.000 0.429 223 S N -1.099 114.640 115.700 0.063 0.000 2.632 223 S HA 0.221 4.691 4.470 -0.000 0.000 0.271 223 S C 0.954 175.600 174.600 0.077 0.000 1.260 223 S CA -0.411 57.827 58.200 0.062 0.000 1.010 223 S CB 1.069 64.306 63.200 0.060 0.000 0.965 223 S HN 0.392 nan 8.310 nan 0.000 0.534 224 T N 1.357 115.951 114.554 0.067 0.000 2.833 224 T HA -0.100 4.250 4.350 -0.000 0.000 0.269 224 T C 0.978 175.724 174.700 0.077 0.000 1.054 224 T CA 1.664 63.808 62.100 0.073 0.000 1.135 224 T CB -0.589 68.313 68.868 0.057 0.000 0.869 224 T HN 0.651 nan 8.240 nan 0.000 0.466 225 D N 1.224 121.664 120.400 0.066 0.000 2.116 225 D HA -0.068 4.572 4.640 -0.000 0.000 0.193 225 D C 2.421 178.765 176.300 0.073 0.000 0.998 225 D CA 1.134 55.169 54.000 0.060 0.000 0.836 225 D CB -0.463 40.367 40.800 0.050 0.000 0.951 225 D HN 0.263 nan 8.370 nan 0.000 0.449 226 S N -0.321 115.437 115.700 0.097 0.000 2.383 226 S HA -0.087 4.383 4.470 -0.000 0.000 0.227 226 S C 2.288 176.979 174.600 0.152 0.000 1.026 226 S CA 0.485 58.760 58.200 0.126 0.000 0.981 226 S CB -0.122 63.185 63.200 0.177 0.000 0.818 226 S HN 0.084 nan 8.310 nan 0.000 0.472 227 V N 1.350 121.381 119.914 0.196 0.000 2.307 227 V HA -0.121 3.999 4.120 -0.000 0.000 0.245 227 V C 2.321 178.515 176.094 0.166 0.000 1.045 227 V CA 1.353 63.798 62.300 0.241 0.000 1.024 227 V CB -0.746 31.210 31.823 0.223 0.000 0.651 227 V HN 0.324 nan 8.190 nan 0.000 0.449 228 V N -0.207 119.769 119.914 0.103 0.000 2.332 228 V HA -0.369 3.751 4.120 -0.000 0.000 0.248 228 V C 2.449 178.559 176.094 0.027 0.000 1.055 228 V CA 2.505 64.839 62.300 0.057 0.000 1.038 228 V CB -0.667 31.182 31.823 0.044 0.000 0.651 228 V HN 0.629 nan 8.190 nan 0.000 0.450 229 Q N -1.227 118.591 119.800 0.031 0.000 2.124 229 Q HA -0.255 4.085 4.340 -0.000 0.000 0.202 229 Q C 2.215 178.197 176.000 -0.029 0.000 0.977 229 Q CA 2.116 57.920 55.803 0.002 0.000 0.850 229 Q CB -0.247 28.500 28.738 0.015 0.000 0.901 229 Q HN 0.793 nan 8.270 nan 0.000 0.429 230 Y N 0.778 120.968 120.300 -0.182 0.000 2.089 230 Y HA -0.216 4.334 4.550 -0.000 0.000 0.282 230 Y C 1.707 177.511 175.900 -0.160 0.000 1.139 230 Y CA 1.745 59.663 58.100 -0.303 0.000 1.123 230 Y CB -0.496 37.553 38.460 -0.684 0.000 0.980 230 Y HN 0.083 nan 8.280 nan 0.000 0.493 231 L N 0.148 121.193 121.223 -0.297 0.000 2.127 231 L HA -0.222 4.118 4.340 -0.000 0.000 0.211 231 L C 1.908 178.655 176.870 -0.205 0.000 1.089 231 L CA 1.550 56.206 54.840 -0.307 0.000 0.757 231 L CB -0.604 41.400 42.059 -0.092 0.000 0.899 231 L HN 0.230 nan 8.230 nan 0.000 0.434 232 D N 0.086 120.409 120.400 -0.128 0.000 2.224 232 D HA -0.062 4.578 4.640 -0.000 0.000 0.205 232 D C 1.974 178.213 176.300 -0.102 0.000 0.965 232 D CA 1.207 55.154 54.000 -0.088 0.000 0.852 232 D CB 0.151 40.922 40.800 -0.049 0.000 0.947 232 D HN 0.284 nan 8.370 nan 0.000 0.494 233 A N -0.028 122.710 122.820 -0.136 0.000 2.275 233 A HA 0.151 4.471 4.320 -0.000 0.000 0.212 233 A C 0.843 178.338 177.584 -0.148 0.000 1.201 233 A CA -0.280 51.688 52.037 -0.114 0.000 0.843 233 A CB -0.121 18.824 19.000 -0.091 0.000 0.873 233 A HN 0.118 nan 8.150 nan 0.000 0.492 234 L N 1.474 122.566 121.223 -0.218 0.000 2.452 234 L HA 0.315 4.655 4.340 -0.000 0.000 0.267 234 L C -1.851 174.954 176.870 -0.109 0.000 1.188 234 L CA -1.523 53.188 54.840 -0.215 0.000 0.821 234 L CB 0.414 42.293 42.059 -0.300 0.000 1.102 234 L HN 0.097 nan 8.230 nan 0.000 0.470 235 P HA 0.038 nan 4.420 nan 0.000 0.274 235 P C -1.204 176.082 177.300 -0.025 0.000 1.260 235 P CA -0.524 62.548 63.100 -0.046 0.000 0.793 235 P CB 0.330 32.004 31.700 -0.043 0.000 1.048 236 Q N -0.153 119.642 119.800 -0.009 0.000 2.349 236 Q HA -0.014 4.326 4.340 -0.000 0.000 0.287 236 Q C 0.854 176.885 176.000 0.053 0.000 1.044 236 Q CA 0.179 55.999 55.803 0.028 0.000 0.918 236 Q CB -0.050 28.700 28.738 0.020 0.000 1.242 236 Q HN 0.465 nan 8.270 nan 0.000 0.405 237 F N 2.677 122.608 119.950 -0.032 0.000 2.161 237 F HA -0.213 4.314 4.527 -0.000 0.000 0.300 237 F C 1.655 177.453 175.800 -0.004 0.000 1.089 237 F CA 1.827 59.816 58.000 -0.019 0.000 1.282 237 F CB 0.241 39.230 39.000 -0.018 0.000 1.010 237 F HN 0.674 nan 8.300 nan 0.000 0.485 238 E N -0.442 119.742 120.200 -0.027 0.000 2.219 238 E HA -0.230 4.120 4.350 -0.000 0.000 0.198 238 E C 1.141 177.650 176.600 -0.152 0.000 0.998 238 E CA 1.351 57.694 56.400 -0.096 0.000 0.818 238 E CB -0.226 29.473 29.700 -0.002 0.000 0.741 238 E HN 0.513 nan 8.360 nan 0.000 0.477 239 D N 0.230 120.553 120.400 -0.128 0.000 2.349 239 D HA -0.020 4.620 4.640 -0.000 0.000 0.214 239 D C 0.561 176.779 176.300 -0.135 0.000 1.063 239 D CA 0.367 54.303 54.000 -0.107 0.000 0.847 239 D CB 0.182 40.946 40.800 -0.061 0.000 0.933 239 D HN 0.146 nan 8.370 nan 0.000 0.513 240 T N -1.389 113.031 114.554 -0.224 0.000 2.904 240 T HA 0.461 4.811 4.350 -0.000 0.000 0.290 240 T C 0.083 174.678 174.700 -0.175 0.000 1.018 240 T CA -0.705 61.285 62.100 -0.183 0.000 1.075 240 T CB 2.322 71.066 68.868 -0.207 0.000 0.986 240 T HN -0.156 nan 8.240 nan 0.000 0.523 241 V N 3.231 123.093 119.914 -0.085 0.000 2.841 241 V HA 0.622 4.742 4.120 -0.000 0.000 0.310 241 V C -2.520 173.571 176.094 -0.005 0.000 1.090 241 V CA -2.464 59.804 62.300 -0.053 0.000 0.930 241 V CB 2.457 34.258 31.823 -0.037 0.000 1.014 241 V HN 0.989 nan 8.190 nan 0.000 0.425 242 P HA 0.230 nan 4.420 nan 0.000 0.275 242 P C -1.095 176.233 177.300 0.046 0.000 1.228 242 P CA -0.398 62.735 63.100 0.056 0.000 0.786 242 P CB 0.670 32.416 31.700 0.076 0.000 0.927 243 K N 1.285 121.719 120.400 0.057 0.000 2.412 243 K HA 0.070 4.390 4.320 -0.000 0.000 0.284 243 K C 1.480 178.097 176.600 0.028 0.000 1.046 243 K CA 0.290 56.602 56.287 0.041 0.000 0.999 243 K CB 0.129 32.658 32.500 0.047 0.000 0.941 243 K HN 0.511 nan 8.250 nan 0.000 0.474 244 T N 0.833 115.397 114.554 0.016 0.000 2.995 244 T HA 0.036 4.386 4.350 -0.000 0.000 0.269 244 T C 0.873 175.569 174.700 -0.006 0.000 1.091 244 T CA 0.621 62.724 62.100 0.005 0.000 1.128 244 T CB 0.021 68.891 68.868 0.003 0.000 0.891 244 T HN 0.355 nan 8.240 nan 0.000 0.492 245 L N -0.196 121.023 121.223 -0.007 0.000 2.397 245 L HA 0.540 4.880 4.340 -0.000 0.000 0.251 245 L C 0.129 176.989 176.870 -0.017 0.000 1.064 245 L CA -1.338 53.491 54.840 -0.018 0.000 0.859 245 L CB 1.963 44.011 42.059 -0.018 0.000 1.468 245 L HN 0.040 nan 8.230 nan 0.000 0.411 246 S N -0.228 115.456 115.700 -0.028 0.000 2.573 246 S HA 0.079 4.549 4.470 -0.000 0.000 0.277 246 S C -0.453 174.134 174.600 -0.021 0.000 1.346 246 S CA -0.491 57.691 58.200 -0.030 0.000 1.034 246 S CB 0.333 63.507 63.200 -0.043 0.000 0.879 246 S HN 0.465 nan 8.310 nan 0.000 0.528 247 D N 3.949 124.337 120.400 -0.019 0.000 2.382 247 D HA 0.287 4.927 4.640 -0.000 0.000 0.245 247 D C -1.921 174.366 176.300 -0.022 0.000 1.120 247 D CA -0.963 53.029 54.000 -0.013 0.000 0.890 247 D CB 0.511 41.305 40.800 -0.010 0.000 1.201 247 D HN 0.484 nan 8.370 nan 0.000 0.433 248 P HA -0.003 nan 4.420 nan 0.000 0.266 248 P C -0.463 176.821 177.300 -0.025 0.000 1.195 248 P CA -0.191 62.897 63.100 -0.022 0.000 0.768 248 P CB 0.878 32.569 31.700 -0.015 0.000 0.838 249 Q N 2.371 122.151 119.800 -0.033 0.000 2.348 249 Q HA 0.405 4.745 4.340 -0.000 0.000 0.271 249 Q C -2.087 173.894 176.000 -0.032 0.000 1.067 249 Q CA -2.158 53.622 55.803 -0.038 0.000 0.839 249 Q CB 0.734 29.439 28.738 -0.055 0.000 1.354 249 Q HN 0.421 nan 8.270 nan 0.000 0.447 250 P HA 0.040 nan 4.420 nan 0.000 0.263 250 P C -0.665 176.615 177.300 -0.032 0.000 1.247 250 P CA 0.275 63.361 63.100 -0.023 0.000 0.876 250 P CB 0.419 32.110 31.700 -0.015 0.000 0.928 251 E N 1.512 121.693 120.200 -0.032 0.000 2.331 251 E HA 0.278 4.628 4.350 -0.000 0.000 0.272 251 E C -0.106 176.474 176.600 -0.033 0.000 1.036 251 E CA -0.848 55.528 56.400 -0.040 0.000 0.864 251 E CB 1.325 31.003 29.700 -0.037 0.000 1.035 251 E HN 0.221 nan 8.360 nan 0.000 0.408 252 V N 2.457 122.345 119.914 -0.042 0.000 2.532 252 V HA 0.124 4.244 4.120 -0.000 0.000 0.295 252 V C 0.231 176.306 176.094 -0.032 0.000 1.041 252 V CA -0.567 61.714 62.300 -0.032 0.000 0.926 252 V CB 1.554 33.353 31.823 -0.039 0.000 0.992 252 V HN 0.672 nan 8.190 nan 0.000 0.457 253 E N 2.357 122.545 120.200 -0.020 0.000 2.331 253 E HA 0.532 4.882 4.350 -0.000 0.000 0.272 253 E C 0.049 176.638 176.600 -0.018 0.000 1.036 253 E CA -0.560 55.829 56.400 -0.018 0.000 0.864 253 E CB 1.277 30.970 29.700 -0.012 0.000 1.035 253 E HN 0.887 nan 8.360 nan 0.000 0.408 254 A N 5.254 128.062 122.820 -0.019 0.000 2.511 254 A HA 0.223 4.543 4.320 -0.000 0.000 0.242 254 A C -2.095 175.483 177.584 -0.009 0.000 1.069 254 A CA -1.022 51.005 52.037 -0.017 0.000 0.763 254 A CB -0.270 18.719 19.000 -0.018 0.000 1.001 254 A HN 0.503 nan 8.150 nan 0.000 0.498 255 P HA 0.293 nan 4.420 nan 0.000 0.264 255 P C 0.014 177.313 177.300 -0.003 0.000 1.193 255 P CA 0.351 63.450 63.100 -0.001 0.000 0.763 255 P CB 0.655 32.356 31.700 0.003 0.000 0.810 256 A N 3.011 125.830 122.820 -0.002 0.000 2.445 256 A HA 0.135 4.455 4.320 -0.000 0.000 0.242 256 A C 0.128 177.711 177.584 -0.002 0.000 1.075 256 A CA -0.151 51.884 52.037 -0.003 0.000 0.777 256 A CB -0.131 18.867 19.000 -0.002 0.000 1.013 256 A HN 0.468 nan 8.150 nan 0.000 0.493 257 D N 2.303 122.701 120.400 -0.003 0.000 2.345 257 D HA 0.304 4.944 4.640 -0.000 0.000 0.247 257 D C -0.753 175.546 176.300 -0.002 0.000 1.108 257 D CA -0.987 53.011 54.000 -0.002 0.000 0.894 257 D CB 0.599 41.397 40.800 -0.003 0.000 1.203 257 D HN 0.385 nan 8.370 nan 0.000 0.430 258 P HA -0.070 nan 4.420 nan 0.000 0.218 258 P C 0.317 177.616 177.300 -0.001 0.000 1.149 258 P CA 0.673 63.772 63.100 -0.001 0.000 0.817 258 P CB 0.576 32.275 31.700 -0.000 0.000 0.785 259 V N 0.000 119.913 119.914 -0.002 0.000 2.409 259 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 259 V CA 0.000 62.299 62.300 -0.002 0.000 1.235 259 V CB 0.000 31.822 31.823 -0.002 0.000 1.184 259 V HN 0.000 nan 8.190 nan 0.000 0.556