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 2zf8_1_A DATA FIRST_RESID 1 DATA SEQUENCE VMGKRYVATP QQSQWEMVVN TPLEcQLVHP IPSFGDAVFS SRANKKINLD DATA SEQUENCE FELKMRRPMG ETRNVSLISM PPPWRPGEHA DRITNLKFFK QFDGYVGGQT DATA SEQUENCE AWGILSELEK GRYPTFSYQD WQSRDQRIEV ALSSVLFQNK YNAFSDcISN DATA SEQUENCE LLKYSFEDIA FTILHYERQG DQLTKASKKR LSQIADYIRH NQDIDLVLVA DATA SEQUENCE TYXXXXXXXS ASQSLSERRA ESLRDYFQSL GLPEDRIQVQ GYGXXXXXXX DATA SEQUENCE XXXXXXXXXX XRVVISLGRT Q 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.144 176.094 0.084 0.000 1.182 1 V CA 0.000 62.341 62.300 0.069 0.000 1.235 1 V CB 0.000 31.861 31.823 0.063 0.000 1.184 2 M N 2.511 122.156 119.600 0.076 0.000 2.300 2 M HA 0.673 5.140 4.480 -0.021 0.000 0.348 2 M C 1.072 177.432 176.300 0.100 0.000 1.151 2 M CA 0.102 55.447 55.300 0.074 0.000 1.046 2 M CB 1.481 34.109 32.600 0.048 0.000 1.647 2 M HN 0.730 nan 8.290 nan 0.000 0.451 3 G N 2.702 111.599 108.800 0.162 0.000 2.599 3 G HA2 0.186 4.133 3.960 -0.021 0.000 0.210 3 G HA3 0.186 4.133 3.960 -0.021 0.000 0.210 3 G C 0.036 175.026 174.900 0.149 0.000 1.177 3 G CA -0.177 45.059 45.100 0.228 0.000 0.835 3 G HN 0.604 nan 8.290 nan 0.000 0.575 4 K N 0.020 120.494 120.400 0.124 0.000 2.324 4 K HA 0.665 4.973 4.320 -0.021 0.000 0.253 4 K C -1.103 175.352 176.600 -0.242 0.000 0.932 4 K CA -0.778 55.460 56.287 -0.082 0.000 0.799 4 K CB 2.779 35.229 32.500 -0.083 0.000 1.154 4 K HN 0.165 nan 8.250 nan 0.000 0.425 5 R N 2.724 123.038 120.500 -0.310 0.000 2.500 5 R HA 0.217 4.545 4.340 -0.021 0.000 0.299 5 R C -1.648 174.504 176.300 -0.247 0.000 1.038 5 R CA -0.488 55.465 56.100 -0.245 0.000 0.903 5 R CB 0.640 30.888 30.300 -0.087 0.000 1.177 5 R HN 0.649 nan 8.270 nan 0.000 0.455 6 Y N 3.875 124.190 120.300 0.024 0.000 2.365 6 Y HA 0.500 5.038 4.550 -0.020 0.000 0.340 6 Y C -0.137 175.784 175.900 0.034 0.000 1.016 6 Y CA -0.598 57.527 58.100 0.041 0.000 1.196 6 Y CB 1.615 40.115 38.460 0.067 0.000 1.167 6 Y HN 0.171 nan 8.280 nan 0.000 0.509 7 V N 2.201 122.235 119.914 0.200 0.000 2.882 7 V HA 0.542 4.649 4.120 -0.021 0.000 0.295 7 V C -0.745 175.443 176.094 0.157 0.000 1.273 7 V CA -1.299 61.104 62.300 0.172 0.000 0.949 7 V CB 1.753 33.666 31.823 0.149 0.000 1.071 7 V HN 0.805 nan 8.190 nan 0.000 0.432 8 A N 2.088 125.008 122.820 0.167 0.000 2.274 8 A HA 0.671 4.978 4.320 -0.021 0.000 0.309 8 A C 0.467 178.136 177.584 0.141 0.000 1.226 8 A CA -0.227 51.883 52.037 0.122 0.000 0.853 8 A CB 0.516 19.533 19.000 0.029 0.000 1.146 8 A HN 0.950 nan 8.150 nan 0.000 0.518 9 T N 5.555 120.172 114.554 0.105 0.000 2.499 9 T HA -0.039 4.298 4.350 -0.021 0.000 0.208 9 T C -0.835 173.931 174.700 0.110 0.000 1.023 9 T CA 0.862 63.016 62.100 0.091 0.000 1.166 9 T CB 0.297 69.205 68.868 0.066 0.000 0.998 9 T HN 0.688 nan 8.240 nan 0.000 0.447 10 P HA -0.247 nan 4.420 nan 0.000 0.217 10 P C 1.238 178.613 177.300 0.125 0.000 1.148 10 P CA 1.527 64.709 63.100 0.136 0.000 0.834 10 P CB 0.174 31.943 31.700 0.115 0.000 0.783 11 Q N 1.556 121.414 119.800 0.098 0.000 1.864 11 Q HA -0.196 4.132 4.340 -0.021 0.000 0.219 11 Q C 2.220 178.278 176.000 0.097 0.000 0.975 11 Q CA 0.992 56.848 55.803 0.089 0.000 0.862 11 Q CB -1.605 27.174 28.738 0.067 0.000 0.913 11 Q HN 0.225 nan 8.270 nan 0.000 0.431 12 Q N 1.797 121.641 119.800 0.074 0.000 2.641 12 Q HA -0.092 4.236 4.340 -0.021 0.000 0.220 12 Q C -0.211 175.817 176.000 0.048 0.000 0.977 12 Q CA 0.833 56.669 55.803 0.054 0.000 0.930 12 Q CB -0.638 28.117 28.738 0.028 0.000 0.976 12 Q HN 0.373 nan 8.270 nan 0.000 0.563 13 S N 0.843 116.610 115.700 0.110 0.000 2.423 13 S HA 0.150 4.608 4.470 -0.021 0.000 0.302 13 S C -0.400 174.295 174.600 0.159 0.000 1.143 13 S CA -0.898 57.397 58.200 0.159 0.000 1.080 13 S CB 0.403 63.800 63.200 0.327 0.000 1.081 13 S HN 0.440 nan 8.310 nan 0.000 0.522 14 Q N 2.851 122.656 119.800 0.008 0.000 2.278 14 Q HA 0.508 4.836 4.340 -0.021 0.000 0.257 14 Q C -1.560 174.432 176.000 -0.013 0.000 0.928 14 Q CA -0.640 55.194 55.803 0.051 0.000 0.932 14 Q CB 0.788 29.524 28.738 -0.002 0.000 1.221 14 Q HN 0.776 nan 8.270 nan 0.000 0.434 15 W N 1.727 123.116 121.300 0.148 0.000 2.471 15 W HA 0.400 5.047 4.660 -0.022 0.000 0.318 15 W C -0.188 176.380 176.519 0.083 0.000 1.034 15 W CA -0.424 57.009 57.345 0.147 0.000 1.224 15 W CB 1.635 31.163 29.460 0.113 0.000 1.335 15 W HN 0.456 nan 8.180 nan 0.000 0.452 16 E N 2.979 123.333 120.200 0.257 0.000 2.288 16 E HA 0.420 4.757 4.350 -0.021 0.000 0.268 16 E C -0.517 176.189 176.600 0.175 0.000 0.885 16 E CA -1.023 55.480 56.400 0.171 0.000 0.767 16 E CB 2.059 31.816 29.700 0.096 0.000 1.220 16 E HN 0.256 nan 8.360 nan 0.000 0.427 17 M N 3.100 122.788 119.600 0.147 0.000 2.151 17 M HA 0.134 4.602 4.480 -0.021 0.000 0.349 17 M C 0.848 177.216 176.300 0.113 0.000 1.284 17 M CA -0.251 55.143 55.300 0.156 0.000 1.173 17 M CB 0.540 33.225 32.600 0.141 0.000 1.469 17 M HN 0.238 nan 8.290 nan 0.000 0.439 18 V N 3.167 123.147 119.914 0.111 0.000 2.871 18 V HA -0.016 4.091 4.120 -0.021 0.000 0.256 18 V C 0.727 176.859 176.094 0.064 0.000 1.082 18 V CA 0.716 63.060 62.300 0.073 0.000 1.105 18 V CB -0.116 31.743 31.823 0.060 0.000 0.713 18 V HN 0.618 nan 8.190 nan 0.000 0.473 19 V N 0.446 120.410 119.914 0.084 0.000 2.612 19 V HA 0.382 4.490 4.120 -0.021 0.000 0.301 19 V C -0.913 175.211 176.094 0.051 0.000 1.059 19 V CA -0.710 61.625 62.300 0.058 0.000 0.886 19 V CB 1.710 33.565 31.823 0.054 0.000 1.007 19 V HN 0.360 nan 8.190 nan 0.000 0.426 20 N N 2.349 121.060 118.700 0.018 0.000 2.617 20 N HA 0.688 5.416 4.740 -0.021 0.000 0.263 20 N C -0.967 174.510 175.510 -0.055 0.000 1.074 20 N CA -0.100 52.942 53.050 -0.013 0.000 0.841 20 N CB 1.311 39.797 38.487 -0.002 0.000 1.221 20 N HN 0.741 nan 8.380 nan 0.000 0.529 21 T N 1.258 115.751 114.554 -0.102 0.000 2.843 21 T HA 0.318 4.656 4.350 -0.021 0.000 0.302 21 T C -2.425 172.111 174.700 -0.274 0.000 1.232 21 T CA -1.010 60.977 62.100 -0.189 0.000 1.009 21 T CB 2.183 70.961 68.868 -0.150 0.000 1.254 21 T HN 0.078 nan 8.240 nan 0.000 0.504 22 P HA 0.267 nan 4.420 nan 0.000 0.258 22 P C 0.451 177.530 177.300 -0.369 0.000 1.319 22 P CA 0.508 63.358 63.100 -0.418 0.000 0.785 22 P CB 0.133 31.471 31.700 -0.603 0.000 1.252 23 L N -2.235 118.801 121.223 -0.312 0.000 2.758 23 L HA 0.312 4.640 4.340 -0.021 0.000 0.234 23 L C 0.696 177.472 176.870 -0.157 0.000 1.049 23 L CA 0.335 55.008 54.840 -0.279 0.000 0.908 23 L CB 1.030 42.909 42.059 -0.299 0.000 1.362 23 L HN -0.060 nan 8.230 nan 0.000 0.499 24 E N -0.332 119.796 120.200 -0.119 0.000 2.347 24 E HA 0.266 4.604 4.350 -0.021 0.000 0.285 24 E C -1.882 174.696 176.600 -0.037 0.000 0.925 24 E CA -0.396 55.972 56.400 -0.054 0.000 0.779 24 E CB 2.548 32.234 29.700 -0.023 0.000 1.233 24 E HN 0.012 nan 8.360 nan 0.000 0.414 25 c N 3.370 121.960 118.600 -0.017 0.000 2.322 25 c HA 0.493 5.051 4.570 -0.021 0.000 0.324 25 c C -0.279 173.960 174.090 0.249 0.000 1.284 25 c CA -0.527 55.812 56.329 0.017 0.000 1.606 25 c CB 0.849 43.212 42.510 -0.245 0.000 2.251 25 c HN 0.655 nan 8.230 nan 0.000 0.502 26 Q N 2.442 122.417 119.800 0.291 0.000 2.309 26 Q HA 0.667 4.995 4.340 -0.021 0.000 0.270 26 Q C -1.621 174.580 176.000 0.334 0.000 1.023 26 Q CA -0.551 55.447 55.803 0.325 0.000 0.758 26 Q CB 1.427 30.265 28.738 0.166 0.000 1.247 26 Q HN 0.759 nan 8.270 nan 0.000 0.455 27 L N 4.970 126.389 121.223 0.327 0.000 2.296 27 L HA 0.620 4.947 4.340 -0.021 0.000 0.286 27 L C -1.591 175.453 176.870 0.290 0.000 1.023 27 L CA -0.413 54.556 54.840 0.216 0.000 0.812 27 L CB 1.727 43.688 42.059 -0.163 0.000 1.223 27 L HN 0.469 nan 8.230 nan 0.000 0.421 28 V N 4.150 124.215 119.914 0.253 0.000 2.815 28 V HA 0.504 4.612 4.120 -0.021 0.000 0.314 28 V C -1.229 174.909 176.094 0.073 0.000 1.064 28 V CA -0.689 61.711 62.300 0.166 0.000 0.952 28 V CB 1.780 33.636 31.823 0.054 0.000 1.020 28 V HN 0.884 nan 8.190 nan 0.000 0.439 29 H N 4.451 123.347 119.070 -0.289 0.000 3.172 29 H HA 0.516 5.060 4.556 -0.021 0.000 0.322 29 H C -2.975 172.098 175.328 -0.424 0.000 1.003 29 H CA -1.677 53.902 56.048 -0.781 0.000 1.466 29 H CB 2.328 31.026 29.762 -1.773 0.000 1.673 29 H HN 0.401 nan 8.280 nan 0.000 0.512 30 P HA 0.082 nan 4.420 nan 0.000 0.276 30 P C -0.286 176.647 177.300 -0.611 0.000 1.230 30 P CA -0.365 62.465 63.100 -0.451 0.000 0.776 30 P CB 1.141 32.661 31.700 -0.300 0.000 0.888 31 I N 6.438 126.825 120.570 -0.305 0.000 2.371 31 I HA 0.097 4.254 4.170 -0.021 0.000 0.290 31 I C -0.967 175.081 176.117 -0.114 0.000 1.028 31 I CA -2.595 58.601 61.300 -0.173 0.000 1.345 31 I CB 0.857 38.885 38.000 0.047 0.000 1.407 31 I HN 0.261 nan 8.210 nan 0.000 0.501 32 P HA -0.213 nan 4.420 nan 0.000 0.219 32 P C 1.048 178.340 177.300 -0.013 0.000 1.151 32 P CA 1.493 64.575 63.100 -0.031 0.000 0.850 32 P CB 0.503 32.223 31.700 0.034 0.000 0.784 33 S N -4.792 110.904 115.700 -0.008 0.000 2.700 33 S HA 0.188 4.645 4.470 -0.021 0.000 0.272 33 S C 0.990 175.409 174.600 -0.301 0.000 1.052 33 S CA -0.621 57.523 58.200 -0.094 0.000 1.317 33 S CB -0.702 62.515 63.200 0.027 0.000 1.212 33 S HN -0.053 nan 8.310 nan 0.000 0.675 34 F N 2.160 121.824 119.950 -0.477 0.000 2.164 34 F HA 0.555 5.070 4.527 -0.020 0.000 0.287 34 F C 1.354 176.965 175.800 -0.315 0.000 1.086 34 F CA 1.741 59.406 58.000 -0.558 0.000 1.249 34 F CB 0.358 39.085 39.000 -0.455 0.000 1.059 34 F HN 0.386 nan 8.300 nan 0.000 0.490 35 G N -0.731 108.058 108.800 -0.019 0.000 2.566 35 G HA2 0.200 4.147 3.960 -0.021 0.000 0.138 35 G HA3 0.200 4.147 3.960 -0.021 0.000 0.138 35 G C -2.010 172.857 174.900 -0.055 0.000 1.133 35 G CA -0.286 44.756 45.100 -0.096 0.000 1.037 35 G HN 0.036 nan 8.290 nan 0.000 0.491 36 D N 0.508 120.871 120.400 -0.061 0.000 2.527 36 D HA 0.666 5.293 4.640 -0.021 0.000 0.233 36 D C -0.271 175.981 176.300 -0.080 0.000 1.063 36 D CA 0.038 53.979 54.000 -0.098 0.000 0.880 36 D CB 1.919 42.646 40.800 -0.121 0.000 1.457 36 D HN 0.796 nan 8.370 nan 0.000 0.475 37 A N 1.145 123.944 122.820 -0.035 0.000 2.316 37 A HA 0.551 4.859 4.320 -0.021 0.000 0.324 37 A C -0.535 177.022 177.584 -0.045 0.000 1.375 37 A CA -0.613 51.425 52.037 0.001 0.000 0.882 37 A CB 0.323 19.593 19.000 0.450 0.000 1.152 37 A HN 0.321 nan 8.150 nan 0.000 0.512 38 V N 2.661 122.347 119.914 -0.380 0.000 2.427 38 V HA 0.477 4.584 4.120 -0.021 0.000 0.286 38 V C -0.737 175.141 176.094 -0.360 0.000 1.034 38 V CA -0.210 61.958 62.300 -0.220 0.000 0.893 38 V CB 0.865 32.568 31.823 -0.201 0.000 0.982 38 V HN 0.692 nan 8.190 nan 0.000 0.452 39 F N 2.185 122.150 119.950 0.025 0.000 2.467 39 F HA 0.638 5.152 4.527 -0.021 0.000 0.336 39 F C 0.550 176.438 175.800 0.148 0.000 1.123 39 F CA -0.088 57.944 58.000 0.054 0.000 0.964 39 F CB 2.099 41.023 39.000 -0.127 0.000 1.136 39 F HN 0.426 nan 8.300 nan 0.000 0.447 40 S N 1.545 117.421 115.700 0.293 0.000 2.542 40 S HA 0.743 5.201 4.470 -0.021 0.000 0.293 40 S C -1.018 173.730 174.600 0.246 0.000 1.089 40 S CA -0.881 57.484 58.200 0.275 0.000 0.961 40 S CB 2.096 65.376 63.200 0.134 0.000 1.062 40 S HN 0.479 nan 8.310 nan 0.000 0.483 41 S N 1.014 116.822 115.700 0.179 0.000 2.546 41 S HA 0.608 5.065 4.470 -0.021 0.000 0.272 41 S C -1.385 173.239 174.600 0.041 0.000 1.140 41 S CA -0.790 57.468 58.200 0.097 0.000 0.920 41 S CB 0.776 63.992 63.200 0.026 0.000 1.083 41 S HN 0.673 nan 8.310 nan 0.000 0.476 42 R N 1.604 122.131 120.500 0.046 0.000 2.854 42 R HA 0.714 5.041 4.340 -0.021 0.000 0.271 42 R C -0.451 175.851 176.300 0.004 0.000 0.994 42 R CA -1.074 55.033 56.100 0.012 0.000 0.945 42 R CB 1.443 31.762 30.300 0.032 0.000 1.194 42 R HN 0.680 nan 8.270 nan 0.000 0.476 43 A N 2.132 124.924 122.820 -0.046 0.000 2.566 43 A HA 0.071 4.379 4.320 -0.021 0.000 0.245 43 A C 0.076 177.680 177.584 0.033 0.000 1.056 43 A CA 0.553 52.551 52.037 -0.066 0.000 0.757 43 A CB -0.240 18.651 19.000 -0.181 0.000 0.979 43 A HN 0.790 nan 8.150 nan 0.000 0.508 44 N N 1.173 119.901 118.700 0.046 0.000 3.185 44 N HA 0.111 4.839 4.740 -0.021 0.000 0.238 44 N C 0.232 175.812 175.510 0.117 0.000 1.451 44 N CA -0.572 52.544 53.050 0.110 0.000 0.888 44 N CB 0.727 39.282 38.487 0.114 0.000 1.413 44 N HN 0.448 nan 8.380 nan 0.000 0.511 45 K N 0.628 121.114 120.400 0.143 0.000 2.025 45 K HA -0.011 4.297 4.320 -0.021 0.000 0.207 45 K C 0.454 177.117 176.600 0.105 0.000 1.049 45 K CA 1.161 57.528 56.287 0.134 0.000 0.933 45 K CB -0.016 32.562 32.500 0.131 0.000 0.714 45 K HN 0.307 nan 8.250 nan 0.000 0.438 46 K N 1.107 121.570 120.400 0.105 0.000 2.110 46 K HA 0.203 4.510 4.320 -0.021 0.000 0.263 46 K C -0.552 176.118 176.600 0.116 0.000 0.975 46 K CA -0.598 55.749 56.287 0.099 0.000 0.895 46 K CB 0.851 33.412 32.500 0.102 0.000 1.060 46 K HN -0.150 nan 8.250 nan 0.000 0.448 47 I N 2.813 123.451 120.570 0.114 0.000 2.813 47 I HA -0.005 4.152 4.170 -0.021 0.000 0.287 47 I C 0.088 176.359 176.117 0.256 0.000 1.196 47 I CA 0.414 61.810 61.300 0.161 0.000 1.421 47 I CB 0.036 38.105 38.000 0.114 0.000 1.365 47 I HN 0.689 nan 8.210 nan 0.000 0.591 48 N N 4.587 123.486 118.700 0.331 0.000 2.708 48 N HA 0.824 5.552 4.740 -0.021 0.000 0.257 48 N C -1.469 174.239 175.510 0.330 0.000 1.373 48 N CA -1.130 52.126 53.050 0.343 0.000 0.843 48 N CB 2.023 40.639 38.487 0.215 0.000 1.503 48 N HN 0.611 nan 8.380 nan 0.000 0.504 49 L N 0.243 121.571 121.223 0.176 0.000 2.949 49 L HA 0.419 4.747 4.340 -0.021 0.000 0.258 49 L C -2.307 174.517 176.870 -0.077 0.000 0.941 49 L CA -0.225 54.570 54.840 -0.075 0.000 1.053 49 L CB 1.394 42.993 42.059 -0.768 0.000 1.550 49 L HN 0.896 nan 8.230 nan 0.000 0.493 50 D N 3.130 123.532 120.400 0.004 0.000 2.252 50 D HA 0.525 5.153 4.640 -0.021 0.000 0.245 50 D C -0.915 175.292 176.300 -0.154 0.000 1.009 50 D CA -0.318 53.631 54.000 -0.085 0.000 0.870 50 D CB 1.740 42.560 40.800 0.034 0.000 1.251 50 D HN 0.323 nan 8.370 nan 0.000 0.460 51 F N 0.308 119.965 119.950 -0.488 0.000 2.450 51 F HA 0.511 5.026 4.527 -0.020 0.000 0.332 51 F C -0.570 174.927 175.800 -0.505 0.000 1.093 51 F CA -0.788 56.841 58.000 -0.618 0.000 1.003 51 F CB 1.788 40.413 39.000 -0.625 0.000 1.151 51 F HN 0.455 nan 8.300 nan 0.000 0.474 52 E N 5.534 124.917 120.200 -1.361 0.000 2.265 52 E HA 0.297 4.634 4.350 -0.021 0.000 0.262 52 E C -1.907 174.068 176.600 -1.041 0.000 0.889 52 E CA -0.948 54.926 56.400 -0.875 0.000 0.789 52 E CB 1.580 31.039 29.700 -0.401 0.000 1.221 52 E HN 0.682 nan 8.360 nan 0.000 0.414 53 L N 4.950 125.757 121.223 -0.693 0.000 2.385 53 L HA 0.237 4.565 4.340 -0.021 0.000 0.285 53 L C -0.337 176.408 176.870 -0.207 0.000 1.125 53 L CA 0.298 54.917 54.840 -0.368 0.000 0.890 53 L CB -0.060 41.914 42.059 -0.142 0.000 1.251 53 L HN 0.386 nan 8.230 nan 0.000 0.445 54 K N 5.722 126.001 120.400 -0.202 0.000 2.171 54 K HA 0.245 4.552 4.320 -0.021 0.000 0.274 54 K C -0.170 176.354 176.600 -0.126 0.000 1.110 54 K CA 0.059 56.251 56.287 -0.159 0.000 0.952 54 K CB 0.114 32.515 32.500 -0.166 0.000 1.309 54 K HN 0.588 nan 8.250 nan 0.000 0.414 55 M N 2.058 121.569 119.600 -0.148 0.000 2.239 55 M HA 0.022 4.489 4.480 -0.021 0.000 0.348 55 M C 1.449 177.551 176.300 -0.331 0.000 1.239 55 M CA 0.599 55.700 55.300 -0.332 0.000 1.114 55 M CB 0.775 33.185 32.600 -0.318 0.000 1.641 55 M HN 0.494 nan 8.290 nan 0.000 0.453 56 R N 2.561 122.799 120.500 -0.437 0.000 2.225 56 R HA 0.134 4.461 4.340 -0.021 0.000 0.194 56 R C -0.053 176.070 176.300 -0.294 0.000 0.957 56 R CA 0.350 56.263 56.100 -0.313 0.000 1.042 56 R CB 0.637 30.762 30.300 -0.292 0.000 1.004 56 R HN 0.769 nan 8.270 nan 0.000 0.509 57 R N 1.636 121.904 120.500 -0.387 0.000 2.561 57 R HA 0.519 4.847 4.340 -0.021 0.000 0.297 57 R C -2.768 173.343 176.300 -0.315 0.000 0.969 57 R CA -1.913 54.015 56.100 -0.287 0.000 0.879 57 R CB 1.833 31.977 30.300 -0.260 0.000 1.178 57 R HN -0.062 nan 8.270 nan 0.000 0.445 58 P HA 0.380 nan 4.420 nan 0.000 0.278 58 P C -1.090 176.155 177.300 -0.092 0.000 1.266 58 P CA -0.592 62.415 63.100 -0.155 0.000 0.807 58 P CB 1.245 32.880 31.700 -0.108 0.000 1.094 59 M N -0.868 118.705 119.600 -0.045 0.000 2.716 59 M HA 0.576 5.044 4.480 -0.021 0.000 0.278 59 M C 0.472 176.783 176.300 0.019 0.000 1.281 59 M CA -0.334 54.979 55.300 0.022 0.000 0.814 59 M CB 2.150 34.790 32.600 0.067 0.000 1.719 59 M HN 0.443 nan 8.290 nan 0.000 0.457 60 G N -0.258 108.566 108.800 0.040 0.000 4.162 60 G HA2 0.431 4.378 3.960 -0.021 0.000 0.252 60 G HA3 0.431 4.378 3.960 -0.021 0.000 0.252 60 G C -0.841 174.075 174.900 0.026 0.000 1.064 60 G CA 0.008 45.119 45.100 0.018 0.000 0.850 60 G HN 0.555 nan 8.290 nan 0.000 0.454 61 E N 1.244 121.479 120.200 0.058 0.000 2.551 61 E HA 0.368 4.705 4.350 -0.021 0.000 0.321 61 E C -0.840 175.815 176.600 0.092 0.000 0.975 61 E CA -0.375 56.058 56.400 0.055 0.000 0.784 61 E CB 0.675 30.403 29.700 0.047 0.000 1.493 61 E HN 0.109 nan 8.360 nan 0.000 0.385 62 T N 1.484 116.098 114.554 0.101 0.000 2.821 62 T HA 0.685 5.022 4.350 -0.021 0.000 0.307 62 T C 0.138 174.878 174.700 0.066 0.000 1.034 62 T CA -0.908 61.270 62.100 0.129 0.000 0.953 62 T CB 0.748 69.745 68.868 0.215 0.000 0.968 62 T HN 0.195 nan 8.240 nan 0.000 0.462 63 R N 2.206 122.738 120.500 0.053 0.000 2.668 63 R HA 0.537 4.864 4.340 -0.021 0.000 0.279 63 R C 0.030 176.323 176.300 -0.011 0.000 0.976 63 R CA -0.979 55.143 56.100 0.037 0.000 0.978 63 R CB 0.694 31.036 30.300 0.070 0.000 1.133 63 R HN 0.772 nan 8.270 nan 0.000 0.484 64 N N -0.272 118.396 118.700 -0.053 0.000 2.641 64 N HA -0.165 4.563 4.740 -0.021 0.000 0.267 64 N C -1.256 174.042 175.510 -0.354 0.000 1.087 64 N CA -0.124 52.849 53.050 -0.129 0.000 0.731 64 N CB -0.706 37.932 38.487 0.252 0.000 0.886 64 N HN 0.102 nan 8.380 nan 0.000 0.547 65 V N 0.501 120.052 119.914 -0.606 0.000 2.483 65 V HA 0.515 4.622 4.120 -0.021 0.000 0.295 65 V C 0.466 176.245 176.094 -0.525 0.000 1.035 65 V CA -0.366 61.645 62.300 -0.483 0.000 0.896 65 V CB 1.925 33.465 31.823 -0.472 0.000 0.986 65 V HN 0.325 nan 8.190 nan 0.000 0.447 66 S N 3.502 119.027 115.700 -0.292 0.000 2.664 66 S HA 0.795 5.252 4.470 -0.021 0.000 0.304 66 S C -0.979 173.454 174.600 -0.279 0.000 1.099 66 S CA -0.592 57.491 58.200 -0.195 0.000 1.003 66 S CB 1.321 64.512 63.200 -0.014 0.000 1.092 66 S HN 0.595 nan 8.310 nan 0.000 0.525 67 L N 3.843 124.876 121.223 -0.317 0.000 2.385 67 L HA 0.690 5.017 4.340 -0.021 0.000 0.273 67 L C -1.154 175.524 176.870 -0.320 0.000 0.990 67 L CA -0.563 53.996 54.840 -0.467 0.000 0.821 67 L CB 1.270 43.017 42.059 -0.520 0.000 1.279 67 L HN 0.755 nan 8.230 nan 0.000 0.412 68 I N 0.330 120.716 120.570 -0.305 0.000 3.464 68 I HA 0.672 4.830 4.170 -0.021 0.000 0.317 68 I C -0.729 175.283 176.117 -0.175 0.000 1.229 68 I CA -0.697 60.479 61.300 -0.207 0.000 0.926 68 I CB 2.196 40.094 38.000 -0.170 0.000 1.341 68 I HN 0.419 nan 8.210 nan 0.000 0.479 69 S N 0.909 116.536 115.700 -0.122 0.000 2.570 69 S HA 0.937 5.394 4.470 -0.021 0.000 0.286 69 S C -0.864 173.707 174.600 -0.049 0.000 1.099 69 S CA -0.753 57.401 58.200 -0.077 0.000 0.913 69 S CB 1.805 64.958 63.200 -0.079 0.000 1.085 69 S HN 0.791 nan 8.310 nan 0.000 0.480 70 M N -1.192 118.384 119.600 -0.039 0.000 2.774 70 M HA 0.256 4.723 4.480 -0.021 0.000 0.108 70 M C -3.405 172.655 176.300 -0.400 0.000 0.881 70 M CA -0.761 54.481 55.300 -0.097 0.000 0.630 70 M CB -0.407 32.154 32.600 -0.065 0.000 3.047 70 M HN 0.288 nan 8.290 nan 0.000 0.283 71 P HA 0.154 nan 4.420 nan 0.000 0.248 71 P C -1.936 174.344 177.300 -1.700 0.000 1.254 71 P CA -0.551 61.917 63.100 -1.054 0.000 1.252 71 P CB -0.204 31.228 31.700 -0.446 0.000 1.465 72 P HA -0.019 nan 4.420 nan 0.000 0.230 72 P C -1.223 175.564 177.300 -0.856 0.000 1.158 72 P CA 0.778 63.045 63.100 -1.388 0.000 0.769 72 P CB -1.222 30.028 31.700 -0.749 0.000 0.807 73 P HA -0.138 nan 4.420 nan 0.000 0.221 73 P C 0.947 178.205 177.300 -0.070 0.000 1.145 73 P CA 0.781 63.756 63.100 -0.209 0.000 0.795 73 P CB -0.574 31.091 31.700 -0.059 0.000 0.775 74 W N 0.264 121.536 121.300 -0.048 0.000 1.992 74 W HA 0.323 4.978 4.660 -0.007 0.000 0.360 74 W C 0.323 176.825 176.519 -0.029 0.000 1.369 74 W CA -1.265 56.060 57.345 -0.032 0.000 1.403 74 W CB -0.146 29.291 29.460 -0.038 0.000 1.215 74 W HN -0.308 nan 8.180 nan 0.000 0.643 75 R N 0.543 121.341 120.500 0.497 0.000 2.696 75 R HA 0.278 4.605 4.340 -0.021 0.000 0.218 75 R C -2.063 174.318 176.300 0.136 0.000 1.202 75 R CA -2.368 53.881 56.100 0.248 0.000 1.043 75 R CB -1.971 28.383 30.300 0.088 0.000 1.292 75 R HN 0.244 nan 8.270 nan 0.000 0.521 76 P HA 0.162 nan 4.420 nan 0.000 0.257 76 P C -0.474 176.701 177.300 -0.208 0.000 1.189 76 P CA 0.573 63.647 63.100 -0.044 0.000 0.780 76 P CB 0.086 31.763 31.700 -0.039 0.000 0.772 77 G N 2.261 110.920 108.800 -0.236 0.000 2.600 77 G HA2 0.504 4.451 3.960 -0.021 0.000 0.293 77 G HA3 0.504 4.451 3.960 -0.021 0.000 0.293 77 G C -1.406 173.403 174.900 -0.151 0.000 1.408 77 G CA -0.769 44.091 45.100 -0.401 0.000 0.782 77 G HN 0.502 nan 8.290 nan 0.000 0.482 78 E N -1.608 118.525 120.200 -0.111 0.000 2.232 78 E HA 0.362 4.699 4.350 -0.021 0.000 0.265 78 E C 0.411 177.119 176.600 0.181 0.000 1.001 78 E CA -0.559 55.844 56.400 0.004 0.000 0.870 78 E CB 1.574 31.262 29.700 -0.020 0.000 1.175 78 E HN 0.865 nan 8.360 nan 0.000 0.407 79 H N -0.004 119.127 119.070 0.101 0.000 2.486 79 H HA 0.242 4.785 4.556 -0.021 0.000 0.287 79 H C 1.692 177.054 175.328 0.057 0.000 1.010 79 H CA 0.406 56.517 56.048 0.105 0.000 1.324 79 H CB 0.181 29.982 29.762 0.066 0.000 1.446 79 H HN 0.535 nan 8.280 nan 0.000 0.537 80 A N 2.219 125.421 122.820 0.638 0.000 1.917 80 A HA -0.314 3.994 4.320 -0.021 0.000 0.219 80 A C 1.925 179.585 177.584 0.126 0.000 1.182 80 A CA 1.751 53.983 52.037 0.325 0.000 0.633 80 A CB -0.902 18.236 19.000 0.230 0.000 0.819 80 A HN 0.705 nan 8.150 nan 0.000 0.448 81 D N -0.391 120.071 120.400 0.104 0.000 2.070 81 D HA -0.255 4.373 4.640 -0.021 0.000 0.578 81 D C 0.448 176.770 176.300 0.036 0.000 0.816 81 D CA 1.876 55.907 54.000 0.051 0.000 1.627 81 D CB -0.083 40.751 40.800 0.057 0.000 0.753 81 D HN 0.516 nan 8.370 nan 0.000 0.354 82 R N -0.310 120.214 120.500 0.040 0.000 2.721 82 R HA 0.445 4.772 4.340 -0.021 0.000 0.272 82 R C -0.840 175.460 176.300 0.001 0.000 1.721 82 R CA -0.241 55.867 56.100 0.014 0.000 1.325 82 R CB 1.185 31.492 30.300 0.012 0.000 1.271 82 R HN 0.181 nan 8.270 nan 0.000 0.556 83 I N 3.016 123.570 120.570 -0.026 0.000 2.313 83 I HA 0.139 4.297 4.170 -0.021 0.000 0.286 83 I C -0.019 176.052 176.117 -0.078 0.000 1.091 83 I CA -0.210 61.049 61.300 -0.068 0.000 1.216 83 I CB 1.339 39.255 38.000 -0.139 0.000 1.434 83 I HN 0.463 nan 8.210 nan 0.000 0.487 84 T N 4.172 118.683 114.554 -0.071 0.000 2.870 84 T HA 0.105 4.443 4.350 -0.021 0.000 0.300 84 T C 0.135 174.775 174.700 -0.099 0.000 0.989 84 T CA -0.366 61.689 62.100 -0.075 0.000 1.139 84 T CB 0.246 69.072 68.868 -0.070 0.000 0.920 84 T HN 0.372 nan 8.240 nan 0.000 0.537 85 N N 1.963 120.606 118.700 -0.095 0.000 2.434 85 N HA 0.303 5.030 4.740 -0.021 0.000 0.272 85 N C 0.317 175.757 175.510 -0.117 0.000 1.040 85 N CA -0.536 52.448 53.050 -0.110 0.000 0.956 85 N CB 0.910 39.341 38.487 -0.093 0.000 1.108 85 N HN 0.306 nan 8.380 nan 0.000 0.481 86 L N 1.972 123.104 121.223 -0.153 0.000 2.269 86 L HA 0.355 4.683 4.340 -0.021 0.000 0.200 86 L C 0.448 177.213 176.870 -0.175 0.000 1.069 86 L CA 1.303 56.048 54.840 -0.158 0.000 0.804 86 L CB -0.793 41.146 42.059 -0.199 0.000 0.987 86 L HN 0.637 nan 8.230 nan 0.000 0.468 87 K N -2.120 118.135 120.400 -0.241 0.000 2.703 87 K HA 0.189 4.496 4.320 -0.021 0.000 0.285 87 K C -1.950 174.395 176.600 -0.424 0.000 1.014 87 K CA -0.614 55.469 56.287 -0.340 0.000 0.858 87 K CB 0.881 33.098 32.500 -0.472 0.000 1.467 87 K HN -0.259 nan 8.250 nan 0.000 0.383 88 F N 2.605 122.214 119.950 -0.568 0.000 2.508 88 F HA 0.675 5.189 4.527 -0.021 0.000 0.325 88 F C -1.614 173.831 175.800 -0.592 0.000 1.090 88 F CA -0.692 57.032 58.000 -0.460 0.000 0.945 88 F CB 1.162 40.023 39.000 -0.232 0.000 1.156 88 F HN 0.376 nan 8.300 nan 0.000 0.463 89 F N 5.421 124.906 119.950 -0.776 0.000 2.496 89 F HA 0.406 4.921 4.527 -0.021 0.000 0.341 89 F C 0.826 176.330 175.800 -0.494 0.000 1.134 89 F CA -0.879 56.893 58.000 -0.380 0.000 0.968 89 F CB 1.745 40.640 39.000 -0.175 0.000 1.205 89 F HN 0.478 nan 8.300 nan 0.000 0.436 90 K N 0.851 121.289 120.400 0.063 0.000 2.063 90 K HA -0.188 4.119 4.320 -0.021 0.000 0.208 90 K C 0.534 177.187 176.600 0.089 0.000 1.048 90 K CA 1.314 57.697 56.287 0.160 0.000 0.928 90 K CB 0.057 32.689 32.500 0.219 0.000 0.713 90 K HN 0.451 nan 8.250 nan 0.000 0.442 91 Q N -0.203 119.677 119.800 0.133 0.000 2.292 91 Q HA 0.338 4.666 4.340 -0.021 0.000 0.270 91 Q C -1.955 174.142 176.000 0.163 0.000 1.024 91 Q CA -0.471 55.400 55.803 0.113 0.000 0.768 91 Q CB 1.125 29.915 28.738 0.088 0.000 1.250 91 Q HN 0.115 nan 8.270 nan 0.000 0.447 92 F N 3.775 123.663 119.950 -0.102 0.000 2.495 92 F HA 0.459 4.974 4.527 -0.019 0.000 0.327 92 F C -0.204 175.503 175.800 -0.155 0.000 1.103 92 F CA -0.623 57.238 58.000 -0.232 0.000 0.949 92 F CB 1.611 40.407 39.000 -0.341 0.000 1.142 92 F HN 0.746 nan 8.300 nan 0.000 0.457 93 D N 2.670 122.600 120.400 -0.783 0.000 2.571 93 D HA 0.235 4.862 4.640 -0.021 0.000 0.239 93 D C 1.102 176.965 176.300 -0.727 0.000 1.267 93 D CA 0.402 54.078 54.000 -0.541 0.000 0.823 93 D CB 0.525 41.142 40.800 -0.305 0.000 1.056 93 D HN 0.893 nan 8.370 nan 0.000 0.494 94 G N 0.112 107.998 108.800 -1.522 0.000 2.175 94 G HA2 -0.294 3.654 3.960 -0.021 0.000 0.244 94 G HA3 -0.294 3.654 3.960 -0.021 0.000 0.244 94 G C -0.274 174.212 174.900 -0.690 0.000 0.982 94 G CA 0.228 44.727 45.100 -1.001 0.000 0.641 94 G HN 0.493 nan 8.290 nan 0.000 0.527 95 Y N 0.217 120.017 120.300 -0.833 0.000 2.487 95 Y HA 0.681 5.219 4.550 -0.020 0.000 0.337 95 Y C -0.166 175.682 175.900 -0.086 0.000 1.076 95 Y CA -0.749 57.138 58.100 -0.355 0.000 1.115 95 Y CB 2.214 40.509 38.460 -0.276 0.000 1.235 95 Y HN 0.362 nan 8.280 nan 0.000 0.468 96 V N 2.739 122.163 119.914 -0.816 0.000 3.048 96 V HA 0.819 4.926 4.120 -0.021 0.000 0.303 96 V C -0.580 175.105 176.094 -0.683 0.000 1.214 96 V CA -0.407 61.671 62.300 -0.370 0.000 0.984 96 V CB 1.856 33.756 31.823 0.127 0.000 1.054 96 V HN 1.059 nan 8.190 nan 0.000 0.430 97 G N 0.343 109.025 108.800 -0.197 0.000 2.759 97 G HA2 0.828 4.776 3.960 -0.021 0.000 0.297 97 G HA3 0.828 4.776 3.960 -0.021 0.000 0.297 97 G C -0.203 174.773 174.900 0.128 0.000 1.434 97 G CA 0.505 45.576 45.100 -0.049 0.000 0.980 97 G HN 1.823 nan 8.290 nan 0.000 0.531 98 G N 0.409 109.307 108.800 0.163 0.000 2.418 98 G HA2 -0.103 3.845 3.960 -0.021 0.000 0.206 98 G HA3 -0.103 3.845 3.960 -0.021 0.000 0.206 98 G C 1.054 176.199 174.900 0.408 0.000 1.202 98 G CA 0.869 46.139 45.100 0.283 0.000 1.061 98 G HN 1.142 nan 8.290 nan 0.000 0.563 99 Q N -0.206 119.807 119.800 0.354 0.000 2.167 99 Q HA -0.090 4.238 4.340 -0.021 0.000 0.202 99 Q C 2.461 178.624 176.000 0.271 0.000 0.970 99 Q CA 2.647 58.659 55.803 0.348 0.000 0.855 99 Q CB -0.521 28.335 28.738 0.197 0.000 0.911 99 Q HN 0.711 nan 8.270 nan 0.000 0.438 100 T N 0.937 115.610 114.554 0.199 0.000 2.674 100 T HA -0.121 4.217 4.350 -0.021 0.000 0.265 100 T C 1.926 176.699 174.700 0.121 0.000 1.039 100 T CA 1.514 63.700 62.100 0.144 0.000 1.150 100 T CB -0.492 68.490 68.868 0.189 0.000 0.864 100 T HN 0.478 nan 8.240 nan 0.000 0.427 101 A N 0.631 123.515 122.820 0.108 0.000 1.902 101 A HA -0.093 4.214 4.320 -0.021 0.000 0.217 101 A C 2.090 179.715 177.584 0.069 0.000 1.181 101 A CA 1.353 53.417 52.037 0.045 0.000 0.623 101 A CB -1.289 17.680 19.000 -0.052 0.000 0.818 101 A HN 0.703 nan 8.150 nan 0.000 0.443 102 W N -0.009 121.394 121.300 0.172 0.000 2.421 102 W HA 0.037 4.684 4.660 -0.022 0.000 0.270 102 W C 2.367 178.920 176.519 0.056 0.000 1.233 102 W CA 0.653 58.085 57.345 0.144 0.000 1.226 102 W CB -0.291 29.246 29.460 0.127 0.000 1.121 102 W HN 0.420 nan 8.180 nan 0.000 0.579 103 G N 0.802 109.729 108.800 0.212 0.000 2.556 103 G HA2 -0.265 3.682 3.960 -0.021 0.000 0.215 103 G HA3 -0.265 3.682 3.960 -0.021 0.000 0.215 103 G C 1.342 176.224 174.900 -0.029 0.000 1.258 103 G CA 1.323 46.465 45.100 0.071 0.000 0.811 103 G HN 0.171 nan 8.290 nan 0.000 0.557 104 I N 0.127 120.654 120.570 -0.072 0.000 2.285 104 I HA -0.270 3.887 4.170 -0.021 0.000 0.254 104 I C 2.614 178.578 176.117 -0.255 0.000 1.093 104 I CA 0.736 61.939 61.300 -0.162 0.000 1.368 104 I CB -0.249 37.661 38.000 -0.150 0.000 1.054 104 I HN 0.128 nan 8.210 nan 0.000 0.435 105 L N -0.027 121.075 121.223 -0.201 0.000 2.022 105 L HA -0.149 4.178 4.340 -0.021 0.000 0.204 105 L C 2.739 179.388 176.870 -0.367 0.000 1.076 105 L CA 2.067 56.674 54.840 -0.388 0.000 0.749 105 L CB -1.030 40.952 42.059 -0.127 0.000 0.903 105 L HN 0.179 nan 8.230 nan 0.000 0.439 106 S N -0.998 114.633 115.700 -0.116 0.000 2.400 106 S HA -0.248 4.210 4.470 -0.021 0.000 0.234 106 S C 1.905 176.403 174.600 -0.169 0.000 1.049 106 S CA 1.627 59.780 58.200 -0.079 0.000 1.039 106 S CB -0.186 63.021 63.200 0.012 0.000 0.856 106 S HN 0.428 nan 8.310 nan 0.000 0.465 107 E N 0.989 121.055 120.200 -0.224 0.000 2.004 107 E HA -0.027 4.311 4.350 -0.021 0.000 0.192 107 E C 2.239 178.623 176.600 -0.361 0.000 0.987 107 E CA 1.044 57.302 56.400 -0.237 0.000 0.822 107 E CB -1.010 28.555 29.700 -0.224 0.000 0.779 107 E HN 0.501 nan 8.360 nan 0.000 0.458 108 L N 1.378 122.245 121.223 -0.594 0.000 2.082 108 L HA -0.324 4.004 4.340 -0.021 0.000 0.223 108 L C 2.667 179.015 176.870 -0.870 0.000 1.086 108 L CA 2.323 56.584 54.840 -0.966 0.000 0.793 108 L CB -0.726 40.249 42.059 -1.808 0.000 0.896 108 L HN 0.354 nan 8.230 nan 0.000 0.441 109 E N 0.243 120.042 120.200 -0.669 0.000 2.072 109 E HA -0.262 4.075 4.350 -0.021 0.000 0.191 109 E C 1.931 178.479 176.600 -0.088 0.000 0.985 109 E CA 1.202 57.536 56.400 -0.110 0.000 0.801 109 E CB -0.316 29.412 29.700 0.046 0.000 0.750 109 E HN 0.448 nan 8.360 nan 0.000 0.452 110 K N 0.097 120.422 120.400 -0.125 0.000 2.442 110 K HA -0.079 4.229 4.320 -0.021 0.000 0.199 110 K C 1.302 177.876 176.600 -0.043 0.000 1.044 110 K CA 0.833 57.082 56.287 -0.064 0.000 0.941 110 K CB -0.131 32.328 32.500 -0.069 0.000 0.759 110 K HN 0.510 nan 8.250 nan 0.000 0.472 111 G N 0.904 109.659 108.800 -0.076 0.000 2.238 111 G HA2 -0.232 3.716 3.960 -0.021 0.000 0.217 111 G HA3 -0.232 3.716 3.960 -0.021 0.000 0.217 111 G C -0.035 174.892 174.900 0.046 0.000 0.996 111 G CA -0.372 44.723 45.100 -0.009 0.000 0.632 111 G HN 0.141 nan 8.290 nan 0.000 0.503 112 R N -0.376 120.119 120.500 -0.008 0.000 2.738 112 R HA 0.370 4.698 4.340 -0.021 0.000 0.268 112 R C -0.727 175.644 176.300 0.119 0.000 1.062 112 R CA 0.040 56.170 56.100 0.050 0.000 1.158 112 R CB 0.282 30.560 30.300 -0.036 0.000 1.046 112 R HN 0.188 nan 8.270 nan 0.000 0.493 113 Y N 1.538 121.745 120.300 -0.155 0.000 2.593 113 Y HA 0.263 4.803 4.550 -0.018 0.000 0.331 113 Y C -1.872 173.938 175.900 -0.150 0.000 0.986 113 Y CA -3.278 54.736 58.100 -0.145 0.000 1.262 113 Y CB 0.525 38.912 38.460 -0.121 0.000 1.098 113 Y HN 0.343 nan 8.280 nan 0.000 0.506 114 P HA 0.065 nan 4.420 nan 0.000 0.266 114 P C 0.027 177.263 177.300 -0.105 0.000 1.195 114 P CA 0.193 63.196 63.100 -0.161 0.000 0.768 114 P CB 1.001 32.563 31.700 -0.230 0.000 0.838 115 T N 2.224 116.662 114.554 -0.194 0.000 2.993 115 T HA 0.573 4.911 4.350 -0.021 0.000 0.312 115 T C -1.524 173.037 174.700 -0.232 0.000 1.115 115 T CA -0.604 61.441 62.100 -0.091 0.000 1.027 115 T CB 0.185 69.042 68.868 -0.018 0.000 1.116 115 T HN -0.043 nan 8.240 nan 0.000 0.464 116 F N 3.223 123.143 119.950 -0.050 0.000 2.391 116 F HA 0.513 5.028 4.527 -0.019 0.000 0.359 116 F C 1.098 176.900 175.800 0.003 0.000 1.122 116 F CA -0.463 57.483 58.000 -0.089 0.000 1.120 116 F CB 1.624 40.585 39.000 -0.065 0.000 1.142 116 F HN 0.480 nan 8.300 nan 0.000 0.483 117 S N 4.633 120.351 115.700 0.030 0.000 2.465 117 S HA 0.467 4.924 4.470 -0.021 0.000 0.279 117 S C -0.951 173.657 174.600 0.012 0.000 1.201 117 S CA -0.219 58.011 58.200 0.050 0.000 1.053 117 S CB -0.054 63.137 63.200 -0.015 0.000 0.953 117 S HN 0.466 nan 8.310 nan 0.000 0.488 118 Y N 2.437 122.697 120.300 -0.066 0.000 2.429 118 Y HA 0.445 4.982 4.550 -0.022 0.000 0.342 118 Y C 0.604 176.405 175.900 -0.164 0.000 1.004 118 Y CA -0.788 57.259 58.100 -0.088 0.000 1.075 118 Y CB 1.704 40.105 38.460 -0.098 0.000 1.214 118 Y HN 0.428 nan 8.280 nan 0.000 0.455 119 Q N 2.927 122.749 119.800 0.037 0.000 2.965 119 Q HA 0.106 4.434 4.340 -0.021 0.000 0.288 119 Q C -0.659 175.336 176.000 -0.009 0.000 0.974 119 Q CA 0.026 55.800 55.803 -0.049 0.000 0.849 119 Q CB 0.930 29.678 28.738 0.017 0.000 1.280 119 Q HN 0.932 nan 8.270 nan 0.000 0.441 120 D N 1.134 121.487 120.400 -0.079 0.000 2.648 120 D HA 0.013 4.641 4.640 -0.021 0.000 0.261 120 D C 0.419 176.802 176.300 0.137 0.000 1.261 120 D CA 0.034 54.061 54.000 0.044 0.000 1.011 120 D CB 0.066 40.917 40.800 0.086 0.000 1.092 120 D HN 0.451 nan 8.370 nan 0.000 0.417 121 W N 2.018 123.379 121.300 0.100 0.000 2.186 121 W HA 0.101 4.748 4.660 -0.022 0.000 0.355 121 W C 0.435 176.992 176.519 0.062 0.000 1.293 121 W CA -0.742 56.646 57.345 0.071 0.000 1.316 121 W CB 0.136 29.631 29.460 0.059 0.000 1.212 121 W HN 0.284 nan 8.180 nan 0.000 0.610 122 Q N -0.219 119.854 119.800 0.454 0.000 0.703 122 Q HA -0.366 3.962 4.340 -0.021 0.000 0.382 122 Q C 0.485 176.656 176.000 0.285 0.000 1.067 122 Q CA 1.441 57.405 55.803 0.267 0.000 0.353 122 Q CB -1.408 27.443 28.738 0.188 0.000 5.443 122 Q HN 0.699 nan 8.270 nan 0.000 0.385 123 S N -0.348 115.479 115.700 0.212 0.000 3.049 123 S HA 0.152 4.610 4.470 -0.021 0.000 0.182 123 S C -0.222 174.486 174.600 0.181 0.000 0.725 123 S CA 0.542 58.844 58.200 0.170 0.000 0.811 123 S CB 0.279 63.547 63.200 0.114 0.000 0.801 123 S HN 0.489 nan 8.310 nan 0.000 0.627 124 R N 2.542 123.131 120.500 0.148 0.000 2.248 124 R HA 0.506 4.834 4.340 -0.021 0.000 0.328 124 R C -0.661 175.749 176.300 0.184 0.000 1.067 124 R CA 0.045 56.227 56.100 0.137 0.000 0.924 124 R CB -0.121 30.236 30.300 0.096 0.000 1.013 124 R HN 0.500 nan 8.270 nan 0.000 0.454 125 D N 1.479 122.011 120.400 0.221 0.000 2.879 125 D HA 0.047 4.675 4.640 -0.021 0.000 0.346 125 D C -0.951 175.508 176.300 0.265 0.000 1.390 125 D CA -0.935 53.248 54.000 0.306 0.000 0.838 125 D CB 0.239 41.409 40.800 0.617 0.000 1.416 125 D HN 0.456 nan 8.370 nan 0.000 0.493 126 Q N 0.374 120.376 119.800 0.337 0.000 2.474 126 Q HA 0.206 4.534 4.340 -0.021 0.000 0.256 126 Q C -0.018 176.038 176.000 0.093 0.000 1.048 126 Q CA 0.230 56.170 55.803 0.229 0.000 0.922 126 Q CB 0.374 29.277 28.738 0.275 0.000 1.288 126 Q HN 0.275 nan 8.270 nan 0.000 0.484 127 R N 1.340 121.858 120.500 0.030 0.000 2.316 127 R HA 0.355 4.683 4.340 -0.021 0.000 0.314 127 R C 0.388 176.617 176.300 -0.117 0.000 1.069 127 R CA -0.218 55.850 56.100 -0.054 0.000 0.959 127 R CB -0.040 30.264 30.300 0.007 0.000 0.987 127 R HN 0.617 nan 8.270 nan 0.000 0.446 128 I N 2.118 122.522 120.570 -0.277 0.000 2.282 128 I HA 0.170 4.327 4.170 -0.021 0.000 0.290 128 I C -0.374 175.657 176.117 -0.143 0.000 1.090 128 I CA -0.274 60.843 61.300 -0.305 0.000 1.231 128 I CB 0.382 37.977 38.000 -0.676 0.000 1.434 128 I HN 0.637 nan 8.210 nan 0.000 0.487 129 E N 5.161 125.305 120.200 -0.094 0.000 2.359 129 E HA 0.571 4.908 4.350 -0.021 0.000 0.255 129 E C -1.013 175.561 176.600 -0.043 0.000 1.191 129 E CA -0.913 55.485 56.400 -0.004 0.000 0.952 129 E CB 2.201 31.902 29.700 0.002 0.000 1.152 129 E HN 0.459 nan 8.360 nan 0.000 0.496 130 V N 1.022 120.958 119.914 0.036 0.000 2.674 130 V HA 0.399 4.507 4.120 -0.021 0.000 0.279 130 V C -0.912 175.252 176.094 0.117 0.000 1.051 130 V CA -0.574 61.708 62.300 -0.030 0.000 0.912 130 V CB 1.271 32.872 31.823 -0.371 0.000 1.044 130 V HN 0.755 nan 8.190 nan 0.000 0.464 131 A N 5.528 128.422 122.820 0.123 0.000 2.313 131 A HA 1.037 5.344 4.320 -0.021 0.000 0.323 131 A C -1.048 176.645 177.584 0.182 0.000 1.133 131 A CA -0.739 51.394 52.037 0.159 0.000 0.847 131 A CB 1.572 20.673 19.000 0.167 0.000 1.308 131 A HN 0.748 nan 8.150 nan 0.000 0.475 132 L N 1.153 122.453 121.223 0.128 0.000 2.343 132 L HA 0.454 4.782 4.340 -0.021 0.000 0.278 132 L C 0.418 177.135 176.870 -0.255 0.000 0.996 132 L CA -0.531 54.355 54.840 0.077 0.000 0.831 132 L CB 1.654 43.800 42.059 0.145 0.000 1.232 132 L HN 0.687 nan 8.230 nan 0.000 0.413 133 S N 1.253 116.767 115.700 -0.310 0.000 2.572 133 S HA 0.128 4.585 4.470 -0.021 0.000 0.279 133 S C 0.878 175.158 174.600 -0.533 0.000 1.341 133 S CA -0.093 57.607 58.200 -0.833 0.000 1.043 133 S CB 0.924 63.994 63.200 -0.217 0.000 0.887 133 S HN 0.738 nan 8.310 nan 0.000 0.516 134 S N 4.252 119.516 115.700 -0.727 0.000 2.506 134 S HA 0.161 4.619 4.470 -0.021 0.000 0.245 134 S C 1.307 175.837 174.600 -0.116 0.000 1.088 134 S CA -0.072 57.889 58.200 -0.398 0.000 1.099 134 S CB -0.547 62.397 63.200 -0.427 0.000 0.805 134 S HN 0.910 nan 8.310 nan 0.000 0.461 135 V N 0.830 120.761 119.914 0.027 0.000 2.221 135 V HA -0.129 3.979 4.120 -0.021 0.000 0.244 135 V C 1.964 178.118 176.094 0.100 0.000 1.043 135 V CA 1.632 64.004 62.300 0.120 0.000 0.996 135 V CB -1.138 30.809 31.823 0.207 0.000 0.636 135 V HN 0.568 nan 8.190 nan 0.000 0.454 136 L N -1.457 119.862 121.223 0.159 0.000 2.354 136 L HA 0.153 4.481 4.340 -0.021 0.000 0.212 136 L C 2.420 179.231 176.870 -0.098 0.000 1.091 136 L CA 1.297 56.193 54.840 0.095 0.000 0.828 136 L CB -0.645 41.548 42.059 0.222 0.000 0.973 136 L HN 0.468 nan 8.230 nan 0.000 0.461 137 F N 2.068 121.658 119.950 -0.600 0.000 2.128 137 F HA -0.514 4.001 4.527 -0.020 0.000 0.272 137 F C 2.624 178.150 175.800 -0.457 0.000 1.090 137 F CA 2.684 60.059 58.000 -1.042 0.000 1.405 137 F CB -0.617 37.661 39.000 -1.203 0.000 0.898 137 F HN 0.104 nan 8.300 nan 0.000 0.496 138 Q N 0.583 120.120 119.800 -0.439 0.000 2.082 138 Q HA -0.315 4.013 4.340 -0.021 0.000 0.211 138 Q C 1.988 177.828 176.000 -0.267 0.000 1.002 138 Q CA 2.447 58.046 55.803 -0.341 0.000 0.868 138 Q CB -0.892 27.808 28.738 -0.063 0.000 0.931 138 Q HN 0.696 nan 8.270 nan 0.000 0.414 139 N N -0.574 118.026 118.700 -0.166 0.000 2.018 139 N HA -0.202 4.526 4.740 -0.021 0.000 0.196 139 N C 1.299 176.735 175.510 -0.123 0.000 1.043 139 N CA 2.095 55.086 53.050 -0.098 0.000 0.856 139 N CB -0.073 38.391 38.487 -0.037 0.000 1.042 139 N HN 0.127 nan 8.380 nan 0.000 0.423 140 K N -0.355 119.958 120.400 -0.145 0.000 2.097 140 K HA -0.188 4.120 4.320 -0.021 0.000 0.206 140 K C 2.058 178.565 176.600 -0.154 0.000 1.049 140 K CA 1.010 57.236 56.287 -0.101 0.000 0.933 140 K CB -0.851 31.636 32.500 -0.021 0.000 0.717 140 K HN 0.496 nan 8.250 nan 0.000 0.442 141 Y N 2.651 122.594 120.300 -0.595 0.000 2.207 141 Y HA -0.225 4.313 4.550 -0.020 0.000 0.287 141 Y C 1.874 177.658 175.900 -0.195 0.000 1.156 141 Y CA 1.238 58.987 58.100 -0.584 0.000 1.182 141 Y CB 0.003 37.768 38.460 -1.159 0.000 0.979 141 Y HN 0.152 nan 8.280 nan 0.000 0.521 142 N N 0.340 118.898 118.700 -0.236 0.000 2.289 142 N HA -0.164 4.563 4.740 -0.021 0.000 0.184 142 N C 1.790 177.204 175.510 -0.160 0.000 1.016 142 N CA 1.139 54.061 53.050 -0.213 0.000 0.872 142 N CB -0.261 38.155 38.487 -0.119 0.000 0.973 142 N HN 0.512 nan 8.380 nan 0.000 0.433 143 A N 0.498 123.260 122.820 -0.097 0.000 1.898 143 A HA -0.032 4.275 4.320 -0.021 0.000 0.214 143 A C 1.974 179.548 177.584 -0.016 0.000 1.183 143 A CA 0.384 52.397 52.037 -0.041 0.000 0.622 143 A CB -0.690 18.313 19.000 0.004 0.000 0.824 143 A HN 0.192 nan 8.150 nan 0.000 0.444 144 F N 1.100 120.949 119.950 -0.168 0.000 2.095 144 F HA -0.141 4.373 4.527 -0.020 0.000 0.298 144 F C 2.639 178.335 175.800 -0.173 0.000 1.104 144 F CA 1.716 59.637 58.000 -0.131 0.000 1.232 144 F CB -0.476 38.465 39.000 -0.097 0.000 0.987 144 F HN 0.200 nan 8.300 nan 0.000 0.475 145 S N -0.369 115.156 115.700 -0.290 0.000 2.368 145 S HA -0.220 4.238 4.470 -0.021 0.000 0.225 145 S C 1.749 176.207 174.600 -0.237 0.000 1.030 145 S CA 1.451 59.455 58.200 -0.328 0.000 0.999 145 S CB -0.532 62.434 63.200 -0.391 0.000 0.844 145 S HN 0.589 nan 8.310 nan 0.000 0.459 146 D N 0.571 120.858 120.400 -0.189 0.000 2.104 146 D HA -0.135 4.493 4.640 -0.021 0.000 0.194 146 D C 2.225 178.437 176.300 -0.146 0.000 0.994 146 D CA 1.395 55.313 54.000 -0.137 0.000 0.830 146 D CB -0.725 40.013 40.800 -0.102 0.000 0.959 146 D HN 0.386 nan 8.370 nan 0.000 0.452 147 c N -0.116 118.381 118.600 -0.171 0.000 2.413 147 c HA -0.094 4.464 4.570 -0.021 0.000 0.276 147 c C 2.839 176.798 174.090 -0.219 0.000 1.248 147 c CA 0.589 56.809 56.329 -0.182 0.000 1.742 147 c CB -1.445 40.954 42.510 -0.185 0.000 2.017 147 c HN 0.436 nan 8.230 nan 0.000 0.481 148 I N 0.627 121.025 120.570 -0.287 0.000 2.252 148 I HA -0.139 4.018 4.170 -0.021 0.000 0.245 148 I C 2.611 178.648 176.117 -0.133 0.000 1.102 148 I CA 1.720 62.883 61.300 -0.228 0.000 1.385 148 I CB -0.437 37.428 38.000 -0.225 0.000 1.064 148 I HN 0.300 nan 8.210 nan 0.000 0.414 149 S N 1.105 116.731 115.700 -0.123 0.000 2.399 149 S HA -0.131 4.327 4.470 -0.021 0.000 0.231 149 S C 1.304 175.858 174.600 -0.077 0.000 1.022 149 S CA 1.215 59.364 58.200 -0.085 0.000 0.983 149 S CB -0.329 62.822 63.200 -0.081 0.000 0.803 149 S HN 0.456 nan 8.310 nan 0.000 0.480 150 N N 0.874 119.516 118.700 -0.096 0.000 2.313 150 N HA 0.213 4.941 4.740 -0.021 0.000 0.207 150 N C -0.667 174.770 175.510 -0.121 0.000 1.141 150 N CA -0.038 52.956 53.050 -0.094 0.000 0.830 150 N CB -0.134 38.294 38.487 -0.098 0.000 1.008 150 N HN 0.193 nan 8.380 nan 0.000 0.481 151 L N 1.384 122.536 121.223 -0.119 0.000 2.360 151 L HA 0.198 4.526 4.340 -0.021 0.000 0.276 151 L C -0.085 176.703 176.870 -0.137 0.000 1.121 151 L CA -0.677 54.079 54.840 -0.139 0.000 0.845 151 L CB 0.095 42.088 42.059 -0.111 0.000 1.143 151 L HN 0.045 nan 8.230 nan 0.000 0.452 152 L N 5.135 126.230 121.223 -0.214 0.000 2.615 152 L HA -0.112 4.215 4.340 -0.021 0.000 0.284 152 L C 1.189 177.920 176.870 -0.232 0.000 1.237 152 L CA 0.877 55.535 54.840 -0.303 0.000 0.905 152 L CB -0.157 41.555 42.059 -0.578 0.000 1.149 152 L HN 0.537 nan 8.230 nan 0.000 0.499 153 K N 4.427 124.774 120.400 -0.088 0.000 2.790 153 K HA 0.133 4.440 4.320 -0.021 0.000 0.229 153 K C -1.248 175.492 176.600 0.232 0.000 1.040 153 K CA 0.079 56.417 56.287 0.085 0.000 1.211 153 K CB -0.325 32.265 32.500 0.150 0.000 1.002 153 K HN 0.555 nan 8.250 nan 0.000 0.479 154 Y N -4.011 116.376 120.300 0.145 0.000 2.624 154 Y HA 0.416 4.954 4.550 -0.021 0.000 0.334 154 Y C -0.177 175.875 175.900 0.254 0.000 1.155 154 Y CA -1.468 56.730 58.100 0.163 0.000 1.046 154 Y CB 0.650 39.190 38.460 0.135 0.000 1.316 154 Y HN -0.068 nan 8.280 nan 0.000 0.457 155 S N 0.158 116.072 115.700 0.356 0.000 3.362 155 S HA 0.442 4.899 4.470 -0.021 0.000 0.235 155 S C -0.134 174.615 174.600 0.247 0.000 1.026 155 S CA -0.782 57.616 58.200 0.330 0.000 1.257 155 S CB 0.145 63.494 63.200 0.248 0.000 1.187 155 S HN 0.706 nan 8.310 nan 0.000 0.660 156 F N 1.780 121.722 119.950 -0.014 0.000 2.763 156 F HA 0.192 4.706 4.527 -0.021 0.000 0.309 156 F C 1.394 177.179 175.800 -0.025 0.000 1.267 156 F CA -0.106 57.829 58.000 -0.108 0.000 1.417 156 F CB -0.349 38.623 39.000 -0.047 0.000 1.223 156 F HN 0.601 nan 8.300 nan 0.000 0.539 157 E N 1.014 121.266 120.200 0.088 0.000 2.359 157 E HA -0.060 4.278 4.350 -0.021 0.000 0.187 157 E C -0.162 176.467 176.600 0.048 0.000 1.081 157 E CA 0.131 56.591 56.400 0.099 0.000 0.929 157 E CB -0.033 29.771 29.700 0.173 0.000 1.086 157 E HN 0.476 nan 8.360 nan 0.000 0.462 158 D N -1.040 119.236 120.400 -0.206 0.000 3.118 158 D HA -0.052 4.576 4.640 -0.021 0.000 0.352 158 D C 0.770 176.690 176.300 -0.633 0.000 1.498 158 D CA -0.322 53.367 54.000 -0.518 0.000 0.759 158 D CB -1.163 39.105 40.800 -0.887 0.000 1.251 158 D HN 0.284 nan 8.370 nan 0.000 0.504 159 I N -0.047 120.178 120.570 -0.575 0.000 2.439 159 I HA 0.254 4.412 4.170 -0.021 0.000 0.251 159 I C 0.069 175.980 176.117 -0.343 0.000 1.139 159 I CA 0.803 61.619 61.300 -0.806 0.000 1.438 159 I CB 0.237 37.808 38.000 -0.715 0.000 1.085 159 I HN 0.183 nan 8.210 nan 0.000 0.427 160 A N 0.492 123.265 122.820 -0.077 0.000 2.476 160 A HA 0.596 4.903 4.320 -0.021 0.000 0.280 160 A C -1.473 176.288 177.584 0.295 0.000 1.081 160 A CA -0.350 51.715 52.037 0.048 0.000 0.753 160 A CB 0.357 19.366 19.000 0.016 0.000 1.248 160 A HN 0.187 nan 8.150 nan 0.000 0.424 161 F N 0.690 120.570 119.950 -0.116 0.000 2.508 161 F HA 0.651 5.165 4.527 -0.021 0.000 0.325 161 F C 0.579 176.335 175.800 -0.072 0.000 1.090 161 F CA -0.619 57.322 58.000 -0.098 0.000 0.945 161 F CB 2.706 41.639 39.000 -0.111 0.000 1.156 161 F HN 0.381 nan 8.300 nan 0.000 0.463 162 T N 5.349 119.901 114.554 -0.004 0.000 2.821 162 T HA 0.483 4.821 4.350 -0.021 0.000 0.307 162 T C 0.089 174.767 174.700 -0.037 0.000 1.034 162 T CA -0.465 61.626 62.100 -0.014 0.000 0.953 162 T CB -0.176 68.663 68.868 -0.048 0.000 0.968 162 T HN 0.373 nan 8.240 nan 0.000 0.462 163 I N 1.460 122.019 120.570 -0.019 0.000 2.588 163 I HA 0.379 4.537 4.170 -0.021 0.000 0.283 163 I C -0.841 175.196 176.117 -0.132 0.000 1.119 163 I CA -0.687 60.541 61.300 -0.119 0.000 1.419 163 I CB 0.289 38.168 38.000 -0.201 0.000 1.394 163 I HN 0.214 nan 8.210 nan 0.000 0.562 164 L N 6.558 127.670 121.223 -0.185 0.000 2.313 164 L HA 0.402 4.730 4.340 -0.021 0.000 0.273 164 L C -0.153 176.631 176.870 -0.143 0.000 1.028 164 L CA -0.342 54.443 54.840 -0.091 0.000 0.871 164 L CB -0.013 42.010 42.059 -0.060 0.000 1.242 164 L HN 0.522 nan 8.230 nan 0.000 0.434 165 H N 1.632 120.676 119.070 -0.043 0.000 2.690 165 H HA 0.317 4.860 4.556 -0.021 0.000 0.365 165 H C -0.279 175.063 175.328 0.024 0.000 1.142 165 H CA 0.015 56.020 56.048 -0.073 0.000 1.417 165 H CB 0.419 30.153 29.762 -0.047 0.000 1.446 165 H HN 0.566 nan 8.280 nan 0.000 0.599 166 Y N -1.023 119.342 120.300 0.108 0.000 2.496 166 Y HA 0.405 4.943 4.550 -0.021 0.000 0.331 166 Y C 0.757 176.687 175.900 0.050 0.000 1.140 166 Y CA -1.165 56.969 58.100 0.058 0.000 1.166 166 Y CB 1.275 39.753 38.460 0.030 0.000 1.249 166 Y HN 0.794 nan 8.280 nan 0.000 0.479 167 E N 0.751 121.089 120.200 0.230 0.000 4.129 167 E HA -0.321 4.016 4.350 -0.021 0.000 0.354 167 E C 0.825 177.480 176.600 0.091 0.000 0.673 167 E CA 0.874 57.325 56.400 0.085 0.000 1.347 167 E CB -0.438 29.293 29.700 0.051 0.000 1.722 167 E HN 0.959 nan 8.360 nan 0.000 0.410 168 R N -1.181 119.391 120.500 0.119 0.000 4.115 168 R HA -0.295 4.033 4.340 -0.021 0.000 0.417 168 R C 1.425 177.760 176.300 0.059 0.000 0.756 168 R CA 2.349 58.494 56.100 0.076 0.000 1.709 168 R CB -1.640 28.684 30.300 0.040 0.000 2.307 168 R HN 0.295 nan 8.270 nan 0.000 0.451 169 Q N -1.016 118.824 119.800 0.067 0.000 2.315 169 Q HA -0.166 4.162 4.340 -0.021 0.000 0.213 169 Q C 1.675 177.695 176.000 0.033 0.000 0.994 169 Q CA 2.475 58.308 55.803 0.050 0.000 0.906 169 Q CB -0.511 28.266 28.738 0.064 0.000 0.918 169 Q HN 0.742 nan 8.270 nan 0.000 0.427 170 G N 0.169 108.995 108.800 0.043 0.000 3.597 170 G HA2 -0.327 3.621 3.960 -0.021 0.000 0.202 170 G HA3 -0.327 3.621 3.960 -0.021 0.000 0.202 170 G C 0.656 175.503 174.900 -0.088 0.000 1.702 170 G CA 0.432 45.506 45.100 -0.043 0.000 1.354 170 G HN 0.465 nan 8.290 nan 0.000 0.609 171 D N 1.159 121.539 120.400 -0.032 0.000 2.158 171 D HA -0.097 4.531 4.640 -0.021 0.000 0.197 171 D C 0.624 176.980 176.300 0.093 0.000 0.995 171 D CA 1.199 55.197 54.000 -0.003 0.000 0.846 171 D CB -0.254 40.560 40.800 0.022 0.000 0.941 171 D HN 0.380 nan 8.370 nan 0.000 0.456 172 Q N 0.699 120.564 119.800 0.107 0.000 2.293 172 Q HA 0.340 4.668 4.340 -0.021 0.000 0.263 172 Q C -0.039 175.825 176.000 -0.227 0.000 1.002 172 Q CA -0.225 55.574 55.803 -0.006 0.000 0.910 172 Q CB 1.526 30.335 28.738 0.119 0.000 1.185 172 Q HN 0.343 nan 8.270 nan 0.000 0.401 173 L N 1.760 122.849 121.223 -0.223 0.000 2.417 173 L HA 0.199 4.527 4.340 -0.021 0.000 0.268 173 L C 0.928 177.465 176.870 -0.555 0.000 1.158 173 L CA -0.116 54.511 54.840 -0.354 0.000 0.819 173 L CB 0.628 42.560 42.059 -0.211 0.000 1.112 173 L HN 0.509 nan 8.230 nan 0.000 0.458 174 T N 1.244 115.532 114.554 -0.442 0.000 2.701 174 T HA -0.020 4.317 4.350 -0.021 0.000 0.303 174 T C 1.155 175.770 174.700 -0.141 0.000 1.030 174 T CA -0.405 61.527 62.100 -0.280 0.000 1.010 174 T CB 0.870 69.668 68.868 -0.117 0.000 1.007 174 T HN 0.584 nan 8.240 nan 0.000 0.532 175 K N 0.200 120.585 120.400 -0.025 0.000 2.026 175 K HA -0.082 4.225 4.320 -0.021 0.000 0.208 175 K C 2.360 178.951 176.600 -0.015 0.000 1.048 175 K CA 1.243 57.533 56.287 0.005 0.000 0.929 175 K CB -0.434 32.091 32.500 0.040 0.000 0.713 175 K HN 0.598 nan 8.250 nan 0.000 0.439 176 A N 0.427 123.232 122.820 -0.024 0.000 1.841 176 A HA -0.114 4.194 4.320 -0.021 0.000 0.214 176 A C 2.180 179.735 177.584 -0.047 0.000 1.195 176 A CA 1.894 53.913 52.037 -0.029 0.000 0.611 176 A CB -0.921 18.057 19.000 -0.037 0.000 0.835 176 A HN 0.330 nan 8.150 nan 0.000 0.443 177 S N -0.498 115.147 115.700 -0.092 0.000 2.413 177 S HA -0.227 4.231 4.470 -0.021 0.000 0.237 177 S C 1.955 176.477 174.600 -0.131 0.000 1.044 177 S CA 2.097 60.219 58.200 -0.130 0.000 1.024 177 S CB -0.256 62.797 63.200 -0.245 0.000 0.829 177 S HN 0.583 nan 8.310 nan 0.000 0.475 178 K N 0.767 121.112 120.400 -0.092 0.000 2.167 178 K HA 0.096 4.404 4.320 -0.021 0.000 0.203 178 K C 2.182 178.783 176.600 0.002 0.000 1.052 178 K CA 0.599 56.868 56.287 -0.031 0.000 0.956 178 K CB -0.010 32.519 32.500 0.049 0.000 0.735 178 K HN -0.056 nan 8.250 nan 0.000 0.451 179 K N 0.741 121.142 120.400 0.000 0.000 2.155 179 K HA -0.059 4.249 4.320 -0.021 0.000 0.203 179 K C 1.655 178.258 176.600 0.005 0.000 1.052 179 K CA 1.204 57.499 56.287 0.013 0.000 0.948 179 K CB 0.205 32.712 32.500 0.012 0.000 0.728 179 K HN -0.086 nan 8.250 nan 0.000 0.448 180 R N 0.220 120.728 120.500 0.014 0.000 2.153 180 R HA 0.045 4.373 4.340 -0.021 0.000 0.218 180 R C 2.007 178.277 176.300 -0.050 0.000 1.072 180 R CA 0.314 56.450 56.100 0.061 0.000 0.990 180 R CB -0.591 29.874 30.300 0.275 0.000 0.889 180 R HN 0.088 nan 8.270 nan 0.000 0.452 181 L N 0.339 121.499 121.223 -0.104 0.000 1.982 181 L HA -0.076 4.251 4.340 -0.021 0.000 0.206 181 L C 2.300 179.113 176.870 -0.095 0.000 1.078 181 L CA 2.293 57.015 54.840 -0.197 0.000 0.749 181 L CB -1.684 39.972 42.059 -0.672 0.000 0.894 181 L HN 0.303 nan 8.230 nan 0.000 0.436 182 S N -0.530 115.159 115.700 -0.018 0.000 2.381 182 S HA -0.406 4.051 4.470 -0.021 0.000 0.230 182 S C 1.978 176.626 174.600 0.080 0.000 1.052 182 S CA 2.037 60.270 58.200 0.056 0.000 1.068 182 S CB -0.890 62.356 63.200 0.077 0.000 0.918 182 S HN 0.516 nan 8.310 nan 0.000 0.448 183 Q N 0.892 120.718 119.800 0.045 0.000 2.062 183 Q HA -0.140 4.188 4.340 -0.021 0.000 0.209 183 Q C 2.163 178.227 176.000 0.106 0.000 0.996 183 Q CA 2.355 58.183 55.803 0.041 0.000 0.859 183 Q CB -0.395 28.257 28.738 -0.143 0.000 0.920 183 Q HN 0.780 nan 8.270 nan 0.000 0.415 184 I N -0.076 120.496 120.570 0.003 0.000 2.676 184 I HA -0.169 3.989 4.170 -0.021 0.000 0.259 184 I C 2.037 178.301 176.117 0.245 0.000 1.194 184 I CA 0.659 61.981 61.300 0.036 0.000 1.473 184 I CB -0.253 37.698 38.000 -0.081 0.000 1.096 184 I HN 0.317 nan 8.210 nan 0.000 0.443 185 A N 0.050 123.029 122.820 0.265 0.000 1.984 185 A HA -0.103 4.204 4.320 -0.021 0.000 0.214 185 A C 1.825 179.553 177.584 0.241 0.000 1.173 185 A CA 0.844 53.063 52.037 0.304 0.000 0.673 185 A CB -0.220 18.881 19.000 0.169 0.000 0.830 185 A HN 0.233 nan 8.150 nan 0.000 0.453 186 D N -1.672 118.876 120.400 0.248 0.000 2.309 186 D HA -0.091 4.536 4.640 -0.021 0.000 0.212 186 D C 1.239 177.729 176.300 0.316 0.000 0.968 186 D CA 0.978 55.133 54.000 0.258 0.000 0.882 186 D CB -0.091 40.873 40.800 0.273 0.000 0.918 186 D HN 0.625 nan 8.370 nan 0.000 0.503 187 Y N 0.640 121.074 120.300 0.224 0.000 2.280 187 Y HA -0.077 4.461 4.550 -0.021 0.000 0.267 187 Y C 2.226 178.228 175.900 0.170 0.000 1.070 187 Y CA 0.262 58.481 58.100 0.198 0.000 1.079 187 Y CB -0.247 38.345 38.460 0.220 0.000 1.026 187 Y HN -0.279 nan 8.280 nan 0.000 0.479 188 I N 1.731 122.575 120.570 0.456 0.000 2.600 188 I HA -0.503 3.655 4.170 -0.021 0.000 0.230 188 I C 2.496 178.701 176.117 0.146 0.000 0.913 188 I CA 2.579 64.045 61.300 0.275 0.000 1.228 188 I CB -1.738 36.390 38.000 0.213 0.000 0.943 188 I HN 0.502 nan 8.210 nan 0.000 0.391 189 R N 0.520 121.069 120.500 0.082 0.000 2.096 189 R HA -0.215 4.113 4.340 -0.021 0.000 0.240 189 R C 2.039 178.244 176.300 -0.158 0.000 1.139 189 R CA 2.113 58.171 56.100 -0.069 0.000 0.952 189 R CB -1.058 29.138 30.300 -0.173 0.000 0.854 189 R HN 0.514 nan 8.270 nan 0.000 0.436 190 H N -0.123 118.946 119.070 -0.001 0.000 2.559 190 H HA 0.063 4.607 4.556 -0.021 0.000 0.273 190 H C 0.032 175.333 175.328 -0.045 0.000 1.000 190 H CA 0.593 56.614 56.048 -0.045 0.000 1.195 190 H CB -0.062 29.636 29.762 -0.107 0.000 1.368 190 H HN 0.249 nan 8.280 nan 0.000 0.592 191 N N 1.450 120.192 118.700 0.070 0.000 2.623 191 N HA -0.012 4.716 4.740 -0.021 0.000 0.256 191 N C -0.155 175.395 175.510 0.066 0.000 1.045 191 N CA -0.278 52.810 53.050 0.064 0.000 0.863 191 N CB 0.828 39.371 38.487 0.093 0.000 1.182 191 N HN 0.154 nan 8.380 nan 0.000 0.523 192 Q N 0.819 120.642 119.800 0.038 0.000 2.244 192 Q HA 0.186 4.514 4.340 -0.021 0.000 0.239 192 Q C -0.758 175.258 176.000 0.026 0.000 0.890 192 Q CA -0.046 55.775 55.803 0.030 0.000 0.964 192 Q CB 0.257 29.004 28.738 0.015 0.000 1.076 192 Q HN 0.300 nan 8.270 nan 0.000 0.447 193 D N 1.440 121.860 120.400 0.033 0.000 2.804 193 D HA 0.371 4.998 4.640 -0.021 0.000 0.308 193 D C -1.037 175.282 176.300 0.032 0.000 1.371 193 D CA -0.090 53.923 54.000 0.022 0.000 0.823 193 D CB 0.478 41.285 40.800 0.011 0.000 1.126 193 D HN 0.359 nan 8.370 nan 0.000 0.467 194 I N 0.243 120.842 120.570 0.049 0.000 2.785 194 I HA 0.304 4.462 4.170 -0.021 0.000 0.293 194 I C -2.101 174.047 176.117 0.052 0.000 1.446 194 I CA -0.708 60.635 61.300 0.072 0.000 1.028 194 I CB 1.978 40.057 38.000 0.132 0.000 1.349 194 I HN -0.225 nan 8.210 nan 0.000 0.438 195 D N 6.350 126.770 120.400 0.034 0.000 2.552 195 D HA 0.480 5.107 4.640 -0.021 0.000 0.239 195 D C -1.264 175.006 176.300 -0.051 0.000 1.139 195 D CA -0.530 53.462 54.000 -0.013 0.000 0.914 195 D CB 1.968 42.757 40.800 -0.018 0.000 1.461 195 D HN 0.510 nan 8.370 nan 0.000 0.462 196 L N -0.014 121.140 121.223 -0.115 0.000 2.334 196 L HA 0.570 4.897 4.340 -0.021 0.000 0.277 196 L C -0.470 176.315 176.870 -0.143 0.000 1.075 196 L CA -0.732 53.999 54.840 -0.182 0.000 0.804 196 L CB 1.620 43.473 42.059 -0.344 0.000 1.174 196 L HN 0.268 nan 8.230 nan 0.000 0.438 197 V N 4.671 124.503 119.914 -0.137 0.000 2.445 197 V HA 0.243 4.351 4.120 -0.021 0.000 0.283 197 V C -0.616 175.415 176.094 -0.105 0.000 1.014 197 V CA -0.585 61.648 62.300 -0.112 0.000 0.852 197 V CB 1.624 33.390 31.823 -0.095 0.000 1.021 197 V HN 0.345 nan 8.190 nan 0.000 0.435 198 L N 5.948 127.114 121.223 -0.094 0.000 2.369 198 L HA 0.399 4.727 4.340 -0.021 0.000 0.279 198 L C 0.082 176.925 176.870 -0.046 0.000 1.108 198 L CA 0.458 55.263 54.840 -0.058 0.000 0.852 198 L CB 1.275 43.311 42.059 -0.039 0.000 1.169 198 L HN 0.347 nan 8.230 nan 0.000 0.452 199 V N 3.515 123.422 119.914 -0.013 0.000 2.417 199 V HA 0.772 4.880 4.120 -0.021 0.000 0.291 199 V C 0.093 176.238 176.094 0.085 0.000 1.024 199 V CA -0.692 61.620 62.300 0.021 0.000 0.861 199 V CB 1.643 33.502 31.823 0.061 0.000 0.985 199 V HN 0.835 nan 8.190 nan 0.000 0.436 200 A N 3.200 126.091 122.820 0.119 0.000 2.323 200 A HA 0.629 4.936 4.320 -0.021 0.000 0.305 200 A C -0.067 177.657 177.584 0.233 0.000 1.275 200 A CA -0.404 51.722 52.037 0.148 0.000 0.804 200 A CB 1.160 20.239 19.000 0.131 0.000 1.152 200 A HN 0.672 nan 8.150 nan 0.000 0.487 201 T N 2.515 117.198 114.554 0.215 0.000 2.729 201 T HA 0.600 4.938 4.350 -0.021 0.000 0.296 201 T C -0.732 174.107 174.700 0.231 0.000 0.928 201 T CA 0.263 62.483 62.100 0.200 0.000 1.045 201 T CB -0.429 68.488 68.868 0.081 0.000 0.902 201 T HN 0.747 nan 8.240 nan 0.000 0.500 211 A N 2.314 125.021 122.820 -0.189 0.000 2.733 211 A HA 1.002 5.310 4.320 -0.021 0.000 0.210 211 A C 0.098 177.733 177.584 0.086 0.000 2.062 211 A CA -0.288 51.715 52.037 -0.057 0.000 1.765 211 A CB 0.417 19.361 19.000 -0.094 0.000 1.287 211 A HN 1.045 nan 8.150 nan 0.000 0.395 212 S N -2.761 113.049 115.700 0.183 0.000 2.712 212 S HA 0.241 4.698 4.470 -0.021 0.000 0.279 212 S C -0.051 174.638 174.600 0.149 0.000 1.025 212 S CA 0.012 58.313 58.200 0.168 0.000 0.861 212 S CB 1.198 64.444 63.200 0.077 0.000 1.091 212 S HN 0.598 nan 8.310 nan 0.000 0.457 213 Q N 1.577 121.428 119.800 0.085 0.000 2.096 213 Q HA 0.069 4.397 4.340 -0.021 0.000 0.197 213 Q C 2.047 178.068 176.000 0.034 0.000 0.964 213 Q CA 2.414 58.243 55.803 0.044 0.000 0.838 213 Q CB -0.408 28.330 28.738 -0.001 0.000 0.906 213 Q HN 0.614 nan 8.270 nan 0.000 0.444 214 S N -0.627 115.090 115.700 0.028 0.000 2.359 214 S HA -0.145 4.313 4.470 -0.021 0.000 0.224 214 S C 1.772 176.380 174.600 0.015 0.000 1.035 214 S CA 1.333 59.544 58.200 0.019 0.000 1.018 214 S CB -0.480 62.731 63.200 0.017 0.000 0.876 214 S HN 0.460 nan 8.310 nan 0.000 0.448 215 L N 1.502 122.734 121.223 0.015 0.000 1.976 215 L HA -0.021 4.306 4.340 -0.021 0.000 0.209 215 L C 2.419 179.278 176.870 -0.019 0.000 1.071 215 L CA 2.443 57.278 54.840 -0.010 0.000 0.746 215 L CB -1.245 40.803 42.059 -0.018 0.000 0.890 215 L HN 0.265 nan 8.230 nan 0.000 0.432 216 S N -0.103 115.600 115.700 0.006 0.000 2.393 216 S HA -0.327 4.131 4.470 -0.021 0.000 0.235 216 S C 1.714 176.320 174.600 0.011 0.000 1.061 216 S CA 2.072 60.280 58.200 0.014 0.000 1.129 216 S CB -0.675 62.565 63.200 0.066 0.000 1.011 216 S HN 0.601 nan 8.310 nan 0.000 0.436 217 E N 0.730 120.941 120.200 0.018 0.000 2.033 217 E HA -0.258 4.079 4.350 -0.021 0.000 0.199 217 E C 2.285 178.896 176.600 0.017 0.000 1.011 217 E CA 1.592 58.003 56.400 0.017 0.000 0.815 217 E CB -0.293 29.416 29.700 0.015 0.000 0.755 217 E HN 0.635 nan 8.360 nan 0.000 0.451 218 R N 1.084 121.591 120.500 0.012 0.000 2.280 218 R HA -0.027 4.300 4.340 -0.021 0.000 0.207 218 R C 2.053 178.362 176.300 0.015 0.000 1.043 218 R CA 1.142 57.252 56.100 0.016 0.000 1.006 218 R CB -0.060 30.248 30.300 0.013 0.000 0.885 218 R HN -0.043 nan 8.270 nan 0.000 0.467 219 R N -0.211 120.285 120.500 -0.008 0.000 2.246 219 R HA 0.200 4.528 4.340 -0.021 0.000 0.199 219 R C 1.667 177.987 176.300 0.032 0.000 0.984 219 R CA 0.915 56.996 56.100 -0.031 0.000 1.015 219 R CB 0.135 30.345 30.300 -0.149 0.000 0.930 219 R HN 0.366 nan 8.270 nan 0.000 0.475 220 A N -0.085 122.758 122.820 0.038 0.000 1.924 220 A HA 0.033 4.340 4.320 -0.021 0.000 0.211 220 A C 1.763 179.390 177.584 0.071 0.000 1.198 220 A CA 0.516 52.585 52.037 0.055 0.000 0.657 220 A CB -0.161 18.861 19.000 0.036 0.000 0.852 220 A HN 0.199 nan 8.150 nan 0.000 0.454 221 E N 0.254 120.490 120.200 0.060 0.000 2.070 221 E HA -0.166 4.172 4.350 -0.021 0.000 0.197 221 E C 2.216 178.875 176.600 0.099 0.000 1.004 221 E CA 1.377 57.817 56.400 0.067 0.000 0.805 221 E CB -0.469 29.261 29.700 0.050 0.000 0.744 221 E HN 0.468 nan 8.360 nan 0.000 0.451 222 S N -0.617 115.146 115.700 0.105 0.000 2.381 222 S HA -0.201 4.256 4.470 -0.021 0.000 0.230 222 S C 1.752 176.481 174.600 0.213 0.000 1.052 222 S CA 1.648 59.934 58.200 0.142 0.000 1.068 222 S CB -0.267 63.018 63.200 0.142 0.000 0.918 222 S HN 0.305 nan 8.310 nan 0.000 0.448 223 L N -0.247 121.106 121.223 0.217 0.000 2.162 223 L HA 0.163 4.491 4.340 -0.021 0.000 0.205 223 L C 2.651 179.754 176.870 0.388 0.000 1.086 223 L CA 0.851 55.885 54.840 0.324 0.000 0.778 223 L CB -0.753 41.479 42.059 0.289 0.000 0.928 223 L HN 0.144 nan 8.230 nan 0.000 0.446 224 R N 0.686 121.323 120.500 0.228 0.000 2.139 224 R HA -0.193 4.134 4.340 -0.021 0.000 0.243 224 R C 1.582 177.999 176.300 0.194 0.000 1.145 224 R CA 2.077 58.282 56.100 0.175 0.000 0.976 224 R CB -0.107 30.251 30.300 0.097 0.000 0.866 224 R HN 0.446 nan 8.270 nan 0.000 0.449 225 D N -1.409 119.101 120.400 0.185 0.000 2.202 225 D HA -0.116 4.511 4.640 -0.021 0.000 0.214 225 D C 1.341 177.736 176.300 0.158 0.000 0.967 225 D CA 0.692 54.773 54.000 0.135 0.000 0.871 225 D CB -0.520 40.333 40.800 0.087 0.000 1.020 225 D HN 0.093 nan 8.370 nan 0.000 0.474 226 Y N 0.161 120.481 120.300 0.033 0.000 2.172 226 Y HA -0.306 4.231 4.550 -0.021 0.000 0.280 226 Y C 1.642 177.423 175.900 -0.198 0.000 1.209 226 Y CA 1.529 59.572 58.100 -0.095 0.000 1.171 226 Y CB -0.343 38.035 38.460 -0.136 0.000 0.965 226 Y HN -0.035 nan 8.280 nan 0.000 0.520 227 F N -1.634 118.468 119.950 0.252 0.000 2.446 227 F HA 0.014 4.528 4.527 -0.021 0.000 0.292 227 F C 2.384 178.233 175.800 0.081 0.000 1.096 227 F CA 0.833 58.928 58.000 0.158 0.000 1.438 227 F CB -0.519 38.541 39.000 0.101 0.000 1.107 227 F HN -0.128 nan 8.300 nan 0.000 0.546 228 Q N 0.257 120.197 119.800 0.233 0.000 2.364 228 Q HA -0.132 4.195 4.340 -0.021 0.000 0.207 228 Q C 2.252 178.294 176.000 0.070 0.000 0.970 228 Q CA 1.482 57.362 55.803 0.128 0.000 0.888 228 Q CB -0.060 28.736 28.738 0.097 0.000 0.951 228 Q HN 0.412 nan 8.270 nan 0.000 0.469 229 S N -0.988 114.738 115.700 0.043 0.000 2.341 229 S HA -0.054 4.403 4.470 -0.021 0.000 0.216 229 S C 1.828 176.416 174.600 -0.020 0.000 1.034 229 S CA 0.461 58.648 58.200 -0.020 0.000 0.964 229 S CB -0.569 62.572 63.200 -0.099 0.000 0.882 229 S HN 0.399 nan 8.310 nan 0.000 0.469 230 L N 1.017 122.227 121.223 -0.022 0.000 1.990 230 L HA 0.021 4.348 4.340 -0.021 0.000 0.213 230 L C 2.479 179.361 176.870 0.020 0.000 1.072 230 L CA 1.800 56.633 54.840 -0.012 0.000 0.755 230 L CB -1.016 41.039 42.059 -0.008 0.000 0.889 230 L HN 0.719 nan 8.230 nan 0.000 0.432 231 G N -1.297 107.537 108.800 0.058 0.000 4.309 231 G HA2 0.077 4.025 3.960 -0.021 0.000 0.201 231 G HA3 0.077 4.025 3.960 -0.021 0.000 0.201 231 G C 0.100 175.031 174.900 0.051 0.000 1.024 231 G CA 0.015 45.139 45.100 0.039 0.000 1.007 231 G HN 0.145 nan 8.290 nan 0.000 0.348 232 L N 1.468 122.741 121.223 0.084 0.000 2.418 232 L HA 0.776 5.104 4.340 -0.021 0.000 0.265 232 L C -2.351 174.563 176.870 0.072 0.000 1.143 232 L CA -1.532 53.349 54.840 0.067 0.000 0.809 232 L CB 1.368 43.467 42.059 0.066 0.000 1.124 232 L HN 0.097 nan 8.230 nan 0.000 0.456 233 P HA 0.196 nan 4.420 nan 0.000 0.304 233 P C -0.195 177.122 177.300 0.027 0.000 1.310 233 P CA -0.366 62.757 63.100 0.038 0.000 0.796 233 P CB 0.657 32.372 31.700 0.025 0.000 1.297 234 E N 0.119 120.333 120.200 0.023 0.000 2.477 234 E HA -0.262 4.076 4.350 -0.021 0.000 0.210 234 E C 0.648 177.249 176.600 0.001 0.000 1.099 234 E CA 2.120 58.529 56.400 0.014 0.000 0.899 234 E CB -1.192 28.515 29.700 0.013 0.000 0.833 234 E HN 0.479 nan 8.360 nan 0.000 0.576 235 D N -0.748 119.650 120.400 -0.003 0.000 2.473 235 D HA -0.000 4.627 4.640 -0.021 0.000 0.230 235 D C 1.446 177.733 176.300 -0.021 0.000 1.097 235 D CA -0.056 53.937 54.000 -0.011 0.000 0.861 235 D CB -0.325 40.471 40.800 -0.006 0.000 1.114 235 D HN 0.061 nan 8.370 nan 0.000 0.500 236 R N 0.644 121.129 120.500 -0.025 0.000 2.276 236 R HA 0.240 4.568 4.340 -0.021 0.000 0.203 236 R C 0.528 176.785 176.300 -0.073 0.000 1.017 236 R CA 0.190 56.265 56.100 -0.040 0.000 1.010 236 R CB 0.409 30.688 30.300 -0.035 0.000 0.900 236 R HN 0.317 nan 8.270 nan 0.000 0.469 237 I N 1.761 122.292 120.570 -0.066 0.000 2.336 237 I HA 0.215 4.372 4.170 -0.021 0.000 0.292 237 I C -0.442 175.639 176.117 -0.061 0.000 0.991 237 I CA -0.617 60.631 61.300 -0.087 0.000 1.227 237 I CB 1.524 39.471 38.000 -0.088 0.000 1.366 237 I HN -0.217 nan 8.210 nan 0.000 0.466 238 Q N 4.411 124.168 119.800 -0.073 0.000 2.321 238 Q HA 0.392 4.720 4.340 -0.021 0.000 0.270 238 Q C -0.761 175.194 176.000 -0.075 0.000 1.032 238 Q CA -0.417 55.347 55.803 -0.065 0.000 0.784 238 Q CB 3.316 32.014 28.738 -0.068 0.000 1.264 238 Q HN 0.511 nan 8.270 nan 0.000 0.448 239 V N 4.483 124.359 119.914 -0.064 0.000 2.204 239 V HA 0.215 4.323 4.120 -0.021 0.000 0.264 239 V C -0.631 175.414 176.094 -0.082 0.000 1.106 239 V CA -0.445 61.818 62.300 -0.063 0.000 0.947 239 V CB 0.751 32.554 31.823 -0.033 0.000 1.164 239 V HN 0.826 nan 8.190 nan 0.000 0.461 240 Q N 3.908 123.625 119.800 -0.138 0.000 2.274 240 Q HA 0.393 4.720 4.340 -0.021 0.000 0.280 240 Q C 0.149 176.022 176.000 -0.211 0.000 1.047 240 Q CA 0.354 56.030 55.803 -0.212 0.000 0.907 240 Q CB 1.124 29.649 28.738 -0.355 0.000 1.171 240 Q HN 0.688 nan 8.270 nan 0.000 0.381 241 G N 4.685 113.415 108.800 -0.117 0.000 2.343 241 G HA2 0.544 4.492 3.960 -0.021 0.000 0.319 241 G HA3 0.544 4.492 3.960 -0.021 0.000 0.319 241 G C -1.300 173.671 174.900 0.120 0.000 1.126 241 G CA -0.452 44.650 45.100 0.003 0.000 0.889 241 G HN 0.838 nan 8.290 nan 0.000 0.457 242 Y N -0.463 119.847 120.300 0.017 0.000 2.786 242 Y HA 0.610 5.147 4.550 -0.021 0.000 0.365 242 Y C -0.257 175.663 175.900 0.032 0.000 1.171 242 Y CA -1.234 56.876 58.100 0.016 0.000 1.214 242 Y CB 0.757 39.225 38.460 0.013 0.000 1.411 242 Y HN 1.056 nan 8.280 nan 0.000 0.485 263 V N 2.770 122.740 119.914 0.094 0.000 2.277 263 V HA 0.310 4.418 4.120 -0.021 0.000 0.269 263 V C -0.034 176.120 176.094 0.100 0.000 1.036 263 V CA -0.659 61.702 62.300 0.101 0.000 0.821 263 V CB 1.255 33.159 31.823 0.136 0.000 1.052 263 V HN 0.546 nan 8.190 nan 0.000 0.462 264 V N 5.048 125.007 119.914 0.074 0.000 2.350 264 V HA 0.486 4.594 4.120 -0.021 0.000 0.276 264 V C 0.254 176.374 176.094 0.045 0.000 1.028 264 V CA -0.637 61.699 62.300 0.060 0.000 0.860 264 V CB 1.382 33.240 31.823 0.058 0.000 0.990 264 V HN 0.595 nan 8.190 nan 0.000 0.453 265 I N 4.759 125.353 120.570 0.040 0.000 2.529 265 I HA 0.341 4.499 4.170 -0.021 0.000 0.284 265 I C 0.428 176.542 176.117 -0.005 0.000 1.082 265 I CA 0.523 61.821 61.300 -0.003 0.000 1.406 265 I CB 1.718 39.705 38.000 -0.022 0.000 1.405 265 I HN 0.937 nan 8.210 nan 0.000 0.548 266 S N 7.478 123.151 115.700 -0.044 0.000 2.673 266 S HA 0.530 4.987 4.470 -0.021 0.000 0.256 266 S C -0.992 173.558 174.600 -0.083 0.000 1.141 266 S CA -0.934 57.239 58.200 -0.045 0.000 1.109 266 S CB 0.478 63.676 63.200 -0.003 0.000 1.101 266 S HN 0.433 nan 8.310 nan 0.000 0.471 267 L N 3.005 124.141 121.223 -0.144 0.000 2.309 267 L HA 0.823 5.151 4.340 -0.021 0.000 0.282 267 L C 0.858 177.700 176.870 -0.047 0.000 1.036 267 L CA -0.834 53.938 54.840 -0.113 0.000 0.806 267 L CB 1.432 43.395 42.059 -0.159 0.000 1.220 267 L HN 0.828 nan 8.230 nan 0.000 0.429 268 G N 1.149 109.984 108.800 0.058 0.000 2.410 268 G HA2 0.349 4.296 3.960 -0.021 0.000 0.330 268 G HA3 0.349 4.296 3.960 -0.021 0.000 0.330 268 G C 0.664 175.719 174.900 0.258 0.000 1.142 268 G CA -0.573 44.617 45.100 0.150 0.000 0.902 268 G HN 0.598 nan 8.290 nan 0.000 0.491 269 R N 0.304 120.990 120.500 0.310 0.000 2.307 269 R HA -0.202 4.125 4.340 -0.021 0.000 0.224 269 R C 1.304 177.669 176.300 0.110 0.000 1.106 269 R CA 2.322 58.497 56.100 0.126 0.000 0.840 269 R CB -1.212 29.079 30.300 -0.015 0.000 0.952 269 R HN 0.650 nan 8.270 nan 0.000 0.401 270 T N -2.502 112.088 114.554 0.060 0.000 3.588 270 T HA -0.037 4.301 4.350 -0.021 0.000 0.132 270 T C -0.800 173.911 174.700 0.018 0.000 0.436 270 T CA 0.162 62.284 62.100 0.037 0.000 0.764 270 T CB -0.345 68.536 68.868 0.022 0.000 0.582 270 T HN 0.369 nan 8.240 nan 0.000 0.235 271 Q N 0.000 119.803 119.800 0.005 0.000 2.315 271 Q HA 0.000 4.328 4.340 -0.021 0.000 0.214 271 Q CA 0.000 55.801 55.803 -0.002 0.000 1.022 271 Q CB 0.000 28.733 28.738 -0.009 0.000 1.108 271 Q HN 0.000 nan 8.270 nan 0.000 0.481