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 1b7b_1_D DATA FIRST_RESID 2 DATA SEQUENCE GKKMVVALGG NAILSNDASA HAQQQALVQT SAYLVHLIKQ GHRLIVSHGN DATA SEQUENCE GPQVGNLLLQ QQAADSEKNP AMPLDTCVAM TQGSIGYWLS NALNQELNKA DATA SEQUENCE GIKKQVATVL TQVVVDPADE AFKNPTKPIG PFLTEAEAKE AMQAGAIFKE DATA SEQUENCE DAGRGWRKVV PSPKPIDIHE AETINTLIKN DIITISCGGG GIPVVGQELK DATA SEQUENCE GVEAVIDKDF ASEKLAELVD ADALVILTGV DYVCINYGKP DEKQLTNVTV DATA SEQUENCE AELEEYKQAG HFAPGSMLPK IEAAIQFVES QPNKQAIITS LENLGSMSGD DATA SEQUENCE EIVGTVV 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.981 174.900 0.135 0.000 0.946 2 G CA 0.000 45.175 45.100 0.125 0.000 0.502 3 K N 0.988 121.493 120.400 0.175 0.000 2.489 3 K HA 0.174 4.494 4.320 -0.000 0.000 0.278 3 K C -0.202 176.412 176.600 0.023 0.000 1.000 3 K CA 0.429 56.741 56.287 0.041 0.000 1.012 3 K CB 0.589 33.028 32.500 -0.101 0.000 0.903 3 K HN 0.219 nan 8.250 nan 0.000 0.485 4 K N 3.888 124.299 120.400 0.018 0.000 2.285 4 K HA 0.211 4.531 4.320 -0.000 0.000 0.286 4 K C -0.290 176.301 176.600 -0.015 0.000 1.072 4 K CA 0.044 56.340 56.287 0.015 0.000 0.913 4 K CB 0.723 33.239 32.500 0.027 0.000 1.067 4 K HN 0.361 nan 8.250 nan 0.000 0.479 5 M N 2.683 122.262 119.600 -0.035 0.000 2.311 5 M HA 0.298 4.778 4.480 -0.000 0.000 0.325 5 M C -0.702 175.556 176.300 -0.069 0.000 1.061 5 M CA -1.096 54.162 55.300 -0.070 0.000 0.957 5 M CB 2.191 34.734 32.600 -0.095 0.000 1.646 5 M HN 0.103 nan 8.290 nan 0.000 0.434 6 V N 4.177 124.020 119.914 -0.118 0.000 2.333 6 V HA 0.369 4.489 4.120 -0.000 0.000 0.274 6 V C -0.329 175.693 176.094 -0.120 0.000 1.028 6 V CA -0.675 61.551 62.300 -0.122 0.000 0.851 6 V CB 1.393 33.105 31.823 -0.185 0.000 1.000 6 V HN 0.629 nan 8.190 nan 0.000 0.456 7 V N 4.421 124.293 119.914 -0.071 0.000 2.398 7 V HA 0.703 4.823 4.120 -0.000 0.000 0.286 7 V C 0.471 176.539 176.094 -0.044 0.000 1.026 7 V CA -0.545 61.721 62.300 -0.057 0.000 0.868 7 V CB 1.700 33.511 31.823 -0.021 0.000 0.982 7 V HN 0.911 nan 8.190 nan 0.000 0.443 8 A N 6.552 129.338 122.820 -0.057 0.000 2.280 8 A HA 0.726 5.045 4.320 -0.000 0.000 0.320 8 A C -0.458 177.121 177.584 -0.009 0.000 1.366 8 A CA -0.434 51.578 52.037 -0.041 0.000 0.938 8 A CB 0.103 19.055 19.000 -0.080 0.000 1.157 8 A HN 0.827 nan 8.150 nan 0.000 0.536 9 L N 2.628 123.875 121.223 0.039 0.000 2.349 9 L HA 0.437 4.777 4.340 -0.000 0.000 0.275 9 L C 1.139 178.050 176.870 0.068 0.000 1.115 9 L CA -0.373 54.502 54.840 0.058 0.000 0.820 9 L CB 1.250 43.362 42.059 0.088 0.000 1.135 9 L HN 0.767 nan 8.230 nan 0.000 0.445 10 G N 1.365 110.193 108.800 0.047 0.000 2.370 10 G HA2 0.338 4.298 3.960 -0.000 0.000 0.272 10 G HA3 0.338 4.298 3.960 -0.000 0.000 0.272 10 G C 0.930 175.872 174.900 0.072 0.000 1.208 10 G CA -0.023 45.105 45.100 0.048 0.000 0.856 10 G HN 0.874 nan 8.290 nan 0.000 0.500 11 G N 2.455 111.305 108.800 0.083 0.000 2.422 11 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.218 11 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.218 11 G C 1.586 176.536 174.900 0.083 0.000 1.146 11 G CA 1.099 46.258 45.100 0.099 0.000 0.769 11 G HN 0.691 nan 8.290 nan 0.000 0.547 12 N N 1.430 120.170 118.700 0.067 0.000 2.459 12 N HA 0.172 4.912 4.740 -0.000 0.000 0.181 12 N C 1.929 177.478 175.510 0.064 0.000 1.046 12 N CA 1.272 54.365 53.050 0.070 0.000 0.904 12 N CB -0.466 38.063 38.487 0.070 0.000 0.964 12 N HN 0.295 nan 8.380 nan 0.000 0.444 13 A N 1.075 123.928 122.820 0.054 0.000 1.903 13 A HA 0.205 4.525 4.320 -0.000 0.000 0.213 13 A C 2.266 179.876 177.584 0.043 0.000 1.185 13 A CA 0.461 52.524 52.037 0.044 0.000 0.628 13 A CB -0.516 18.506 19.000 0.037 0.000 0.830 13 A HN 0.231 nan 8.150 nan 0.000 0.446 14 I N -0.853 119.750 120.570 0.054 0.000 2.226 14 I HA -0.118 4.052 4.170 -0.000 0.000 0.245 14 I C 1.066 177.208 176.117 0.042 0.000 1.100 14 I CA 1.069 62.399 61.300 0.051 0.000 1.374 14 I CB -0.015 38.038 38.000 0.088 0.000 1.057 14 I HN 0.210 nan 8.210 nan 0.000 0.413 15 L N 1.071 122.333 121.223 0.065 0.000 2.506 15 L HA 0.211 4.551 4.340 -0.000 0.000 0.247 15 L C 1.073 177.982 176.870 0.065 0.000 1.141 15 L CA -0.204 54.673 54.840 0.062 0.000 0.973 15 L CB 0.438 42.553 42.059 0.094 0.000 1.319 15 L HN 0.079 nan 8.230 nan 0.000 0.455 16 S N 0.766 116.494 115.700 0.047 0.000 2.517 16 S HA 0.134 4.604 4.470 -0.000 0.000 0.214 16 S C 0.736 175.363 174.600 0.044 0.000 0.991 16 S CA -0.070 58.160 58.200 0.050 0.000 0.906 16 S CB 0.296 63.517 63.200 0.035 0.000 0.789 16 S HN 0.682 nan 8.310 nan 0.000 0.513 17 N N 1.211 119.932 118.700 0.034 0.000 2.868 17 N HA 0.114 4.854 4.740 -0.000 0.000 0.185 17 N C -1.384 174.144 175.510 0.030 0.000 1.654 17 N CA 0.067 53.133 53.050 0.028 0.000 1.278 17 N CB -0.420 38.075 38.487 0.013 0.000 0.898 17 N HN 0.086 nan 8.380 nan 0.000 0.692 18 D N 0.830 121.239 120.400 0.016 0.000 2.417 18 D HA 0.267 4.907 4.640 -0.000 0.000 0.250 18 D C -0.016 176.292 176.300 0.014 0.000 1.166 18 D CA 0.165 54.173 54.000 0.015 0.000 0.881 18 D CB 1.190 41.994 40.800 0.006 0.000 1.164 18 D HN 0.490 nan 8.370 nan 0.000 0.467 19 A N 3.133 125.972 122.820 0.032 0.000 2.302 19 A HA 0.144 4.464 4.320 -0.000 0.000 0.219 19 A C 0.811 178.415 177.584 0.033 0.000 1.243 19 A CA -0.155 51.909 52.037 0.045 0.000 0.856 19 A CB -0.380 18.661 19.000 0.069 0.000 0.893 19 A HN 0.490 nan 8.150 nan 0.000 0.491 20 S N -1.228 114.474 115.700 0.002 0.000 2.584 20 S HA 0.573 5.043 4.470 -0.000 0.000 0.273 20 S C 1.286 175.819 174.600 -0.112 0.000 1.311 20 S CA -0.123 58.072 58.200 -0.008 0.000 1.034 20 S CB 1.541 64.749 63.200 0.012 0.000 0.939 20 S HN 0.780 nan 8.310 nan 0.000 0.513 21 A N 1.484 124.236 122.820 -0.112 0.000 1.892 21 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 21 A C 2.047 179.297 177.584 -0.556 0.000 1.188 21 A CA 2.379 54.177 52.037 -0.397 0.000 0.631 21 A CB -1.802 17.163 19.000 -0.059 0.000 0.822 21 A HN 1.149 nan 8.150 nan 0.000 0.447 22 H N -0.123 118.755 119.070 -0.320 0.000 2.290 22 H HA -0.039 4.516 4.556 -0.000 0.000 0.298 22 H C 2.181 177.341 175.328 -0.280 0.000 1.087 22 H CA 2.377 58.261 56.048 -0.274 0.000 1.291 22 H CB -0.336 29.335 29.762 -0.151 0.000 1.369 22 H HN 0.398 nan 8.280 nan 0.000 0.492 23 A N 0.434 123.122 122.820 -0.219 0.000 1.940 23 A HA -0.230 4.090 4.320 -0.000 0.000 0.219 23 A C 2.314 179.719 177.584 -0.299 0.000 1.176 23 A CA 1.850 53.758 52.037 -0.214 0.000 0.631 23 A CB -0.560 18.396 19.000 -0.074 0.000 0.814 23 A HN 0.697 nan 8.150 nan 0.000 0.446 24 Q N -0.743 118.828 119.800 -0.382 0.000 2.046 24 Q HA -0.220 4.120 4.340 -0.000 0.000 0.200 24 Q C 2.337 178.067 176.000 -0.450 0.000 0.975 24 Q CA 1.634 57.205 55.803 -0.387 0.000 0.836 24 Q CB -0.244 28.201 28.738 -0.487 0.000 0.896 24 Q HN 0.795 nan 8.270 nan 0.000 0.428 25 Q N 0.721 120.099 119.800 -0.705 0.000 2.061 25 Q HA -0.244 4.096 4.340 -0.000 0.000 0.204 25 Q C 2.136 177.904 176.000 -0.386 0.000 0.984 25 Q CA 1.450 56.910 55.803 -0.572 0.000 0.846 25 Q CB -0.167 28.171 28.738 -0.667 0.000 0.902 25 Q HN 0.376 nan 8.270 nan 0.000 0.421 26 Q N 0.235 119.760 119.800 -0.458 0.000 2.096 26 Q HA -0.225 4.115 4.340 -0.000 0.000 0.204 26 Q C 2.016 177.885 176.000 -0.218 0.000 0.982 26 Q CA 1.541 57.130 55.803 -0.358 0.000 0.850 26 Q CB -0.164 28.312 28.738 -0.437 0.000 0.901 26 Q HN 0.415 nan 8.270 nan 0.000 0.422 27 A N 0.434 123.139 122.820 -0.193 0.000 1.930 27 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 27 A C 2.003 179.537 177.584 -0.084 0.000 1.175 27 A CA 1.050 53.021 52.037 -0.109 0.000 0.627 27 A CB -0.624 18.327 19.000 -0.082 0.000 0.815 27 A HN 0.457 nan 8.150 nan 0.000 0.443 28 L N -0.458 120.703 121.223 -0.103 0.000 2.191 28 L HA -0.145 4.195 4.340 -0.000 0.000 0.212 28 L C 2.445 179.269 176.870 -0.077 0.000 1.103 28 L CA 0.640 55.441 54.840 -0.065 0.000 0.769 28 L CB -0.408 41.618 42.059 -0.055 0.000 0.908 28 L HN 0.251 nan 8.230 nan 0.000 0.438 29 V N -0.792 119.054 119.914 -0.114 0.000 2.295 29 V HA -0.299 3.821 4.120 -0.000 0.000 0.246 29 V C 2.550 178.565 176.094 -0.131 0.000 1.049 29 V CA 1.604 63.835 62.300 -0.115 0.000 1.024 29 V CB -0.459 31.287 31.823 -0.127 0.000 0.648 29 V HN 0.469 nan 8.190 nan 0.000 0.447 30 Q N 0.273 119.990 119.800 -0.139 0.000 2.050 30 Q HA -0.199 4.141 4.340 -0.000 0.000 0.202 30 Q C 2.554 178.405 176.000 -0.248 0.000 0.980 30 Q CA 2.577 58.251 55.803 -0.216 0.000 0.840 30 Q CB -0.689 27.974 28.738 -0.124 0.000 0.898 30 Q HN 0.874 nan 8.270 nan 0.000 0.424 31 T N -1.931 112.603 114.554 -0.033 0.000 2.788 31 T HA -0.072 4.278 4.350 -0.000 0.000 0.268 31 T C 2.128 176.859 174.700 0.052 0.000 1.044 31 T CA 1.605 63.774 62.100 0.115 0.000 1.139 31 T CB -0.305 68.622 68.868 0.099 0.000 0.867 31 T HN 0.051 nan 8.240 nan 0.000 0.454 32 S N 1.839 117.525 115.700 -0.024 0.000 2.382 32 S HA 0.119 4.589 4.470 -0.000 0.000 0.228 32 S C 2.623 177.199 174.600 -0.039 0.000 1.027 32 S CA 0.865 59.054 58.200 -0.018 0.000 0.991 32 S CB -0.797 62.383 63.200 -0.035 0.000 0.823 32 S HN 0.776 nan 8.310 nan 0.000 0.469 33 A N 0.753 123.486 122.820 -0.144 0.000 1.902 33 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 33 A C 1.881 179.401 177.584 -0.105 0.000 1.181 33 A CA 1.484 53.408 52.037 -0.188 0.000 0.623 33 A CB -0.901 17.883 19.000 -0.361 0.000 0.818 33 A HN 0.526 nan 8.150 nan 0.000 0.443 34 Y N 0.063 120.373 120.300 0.016 0.000 2.242 34 Y HA -0.067 4.483 4.550 -0.000 0.000 0.291 34 Y C 2.211 178.155 175.900 0.073 0.000 1.137 34 Y CA 0.928 59.041 58.100 0.021 0.000 1.181 34 Y CB -0.706 37.747 38.460 -0.013 0.000 0.989 34 Y HN 0.172 nan 8.280 nan 0.000 0.527 35 L N -1.258 120.085 121.223 0.199 0.000 2.027 35 L HA -0.188 4.152 4.340 -0.000 0.000 0.206 35 L C 2.287 179.230 176.870 0.120 0.000 1.074 35 L CA 0.914 55.837 54.840 0.138 0.000 0.745 35 L CB -0.901 41.212 42.059 0.090 0.000 0.898 35 L HN 0.043 nan 8.230 nan 0.000 0.433 36 V N -0.442 119.526 119.914 0.091 0.000 2.469 36 V HA -0.339 3.781 4.120 -0.000 0.000 0.251 36 V C 2.438 178.579 176.094 0.079 0.000 1.064 36 V CA 2.108 64.445 62.300 0.062 0.000 1.066 36 V CB -0.868 30.974 31.823 0.032 0.000 0.667 36 V HN 0.531 nan 8.190 nan 0.000 0.461 37 H N 0.021 119.117 119.070 0.044 0.000 2.352 37 H HA -0.145 4.411 4.556 -0.000 0.000 0.299 37 H C 2.025 177.381 175.328 0.048 0.000 1.097 37 H CA 1.886 57.963 56.048 0.049 0.000 1.311 37 H CB -0.143 29.671 29.762 0.087 0.000 1.377 37 H HN 0.369 nan 8.280 nan 0.000 0.504 38 L N -0.272 121.028 121.223 0.128 0.000 2.141 38 L HA -0.119 4.220 4.340 -0.000 0.000 0.209 38 L C 2.324 179.203 176.870 0.016 0.000 1.094 38 L CA 0.964 55.878 54.840 0.123 0.000 0.763 38 L CB -0.267 41.915 42.059 0.206 0.000 0.908 38 L HN 0.375 nan 8.230 nan 0.000 0.437 39 I N -0.290 120.284 120.570 0.007 0.000 2.315 39 I HA -0.259 3.911 4.170 -0.000 0.000 0.248 39 I C 2.424 178.488 176.117 -0.089 0.000 1.117 39 I CA 1.222 62.510 61.300 -0.020 0.000 1.404 39 I CB -0.293 37.709 38.000 0.002 0.000 1.071 39 I HN 0.184 nan 8.210 nan 0.000 0.419 40 K N 0.699 121.024 120.400 -0.125 0.000 2.152 40 K HA -0.197 4.123 4.320 -0.000 0.000 0.206 40 K C 1.800 178.272 176.600 -0.214 0.000 1.048 40 K CA 1.200 57.391 56.287 -0.159 0.000 0.933 40 K CB -0.133 32.250 32.500 -0.194 0.000 0.721 40 K HN 0.442 nan 8.250 nan 0.000 0.447 41 Q N -0.480 119.141 119.800 -0.297 0.000 2.466 41 Q HA 0.034 4.373 4.340 -0.000 0.000 0.210 41 Q C 0.645 176.363 176.000 -0.470 0.000 0.961 41 Q CA 0.427 55.996 55.803 -0.391 0.000 0.953 41 Q CB 0.543 28.997 28.738 -0.472 0.000 1.011 41 Q HN 0.512 nan 8.270 nan 0.000 0.516 42 G N 0.923 109.549 108.800 -0.290 0.000 2.143 42 G HA2 -0.282 3.677 3.960 -0.000 0.000 0.248 42 G HA3 -0.282 3.677 3.960 -0.000 0.000 0.248 42 G C -0.350 174.475 174.900 -0.126 0.000 0.991 42 G CA 0.056 45.042 45.100 -0.189 0.000 0.689 42 G HN 0.531 nan 8.290 nan 0.000 0.522 43 H N -0.116 118.945 119.070 -0.016 0.000 2.505 43 H HA 0.587 5.143 4.556 -0.000 0.000 0.355 43 H C 0.625 175.953 175.328 -0.001 0.000 1.179 43 H CA -0.771 55.274 56.048 -0.005 0.000 1.343 43 H CB 0.633 30.395 29.762 -0.000 0.000 1.501 43 H HN 0.061 nan 8.280 nan 0.000 0.569 44 R N 2.298 122.886 120.500 0.147 0.000 2.198 44 R HA 0.227 4.567 4.340 -0.000 0.000 0.339 44 R C -0.817 175.516 176.300 0.055 0.000 1.020 44 R CA -0.419 55.725 56.100 0.074 0.000 0.864 44 R CB 0.636 30.968 30.300 0.053 0.000 1.105 44 R HN 0.455 nan 8.270 nan 0.000 0.463 45 L N 4.989 126.241 121.223 0.048 0.000 2.290 45 L HA 0.434 4.774 4.340 -0.000 0.000 0.284 45 L C 0.242 177.124 176.870 0.020 0.000 1.078 45 L CA -0.341 54.519 54.840 0.034 0.000 0.815 45 L CB 0.823 42.907 42.059 0.042 0.000 1.162 45 L HN 0.480 nan 8.230 nan 0.000 0.435 46 I N 4.770 125.343 120.570 0.005 0.000 2.537 46 I HA 0.235 4.405 4.170 -0.000 0.000 0.276 46 I C -0.332 175.781 176.117 -0.007 0.000 1.063 46 I CA -0.506 60.792 61.300 -0.003 0.000 1.144 46 I CB 1.481 39.470 38.000 -0.019 0.000 1.252 46 I HN 0.208 nan 8.210 nan 0.000 0.480 47 V N 3.800 123.723 119.914 0.014 0.000 2.686 47 V HA 0.512 4.632 4.120 -0.000 0.000 0.295 47 V C 0.338 176.453 176.094 0.035 0.000 1.057 47 V CA -0.107 62.210 62.300 0.028 0.000 1.012 47 V CB 1.610 33.463 31.823 0.050 0.000 1.006 47 V HN 0.751 nan 8.190 nan 0.000 0.477 48 S N 1.686 117.408 115.700 0.037 0.000 2.651 48 S HA 0.852 5.321 4.470 -0.000 0.000 0.279 48 S C -1.290 173.361 174.600 0.085 0.000 1.148 48 S CA -0.578 57.629 58.200 0.011 0.000 0.837 48 S CB 1.747 64.915 63.200 -0.054 0.000 1.138 48 S HN 1.219 nan 8.310 nan 0.000 0.478 49 H N -1.426 117.636 119.070 -0.014 0.000 3.068 49 H HA 0.667 5.223 4.556 -0.000 0.000 0.342 49 H C -0.121 175.203 175.328 -0.007 0.000 1.284 49 H CA -0.606 55.439 56.048 -0.006 0.000 1.181 49 H CB 0.453 30.219 29.762 0.007 0.000 1.898 49 H HN 0.794 nan 8.280 nan 0.000 0.540 50 G N -0.215 108.649 108.800 0.106 0.000 2.557 50 G HA2 0.360 4.320 3.960 -0.000 0.000 0.292 50 G HA3 0.360 4.320 3.960 -0.000 0.000 0.292 50 G C -0.063 174.925 174.900 0.146 0.000 1.237 50 G CA -0.337 44.796 45.100 0.054 0.000 0.978 50 G HN 1.054 nan 8.290 nan 0.000 0.498 51 N N -1.752 116.994 118.700 0.077 0.000 2.110 51 N HA 0.062 4.802 4.740 -0.000 0.000 0.230 51 N C 1.495 177.032 175.510 0.046 0.000 1.353 51 N CA 0.739 53.840 53.050 0.086 0.000 0.807 51 N CB -0.320 38.209 38.487 0.069 0.000 1.244 51 N HN 0.648 nan 8.380 nan 0.000 0.504 52 G N 2.981 111.798 108.800 0.028 0.000 2.855 52 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.227 52 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.227 52 G C -0.486 174.417 174.900 0.004 0.000 1.245 52 G CA 1.897 46.998 45.100 0.003 0.000 0.781 52 G HN 0.411 nan 8.290 nan 0.000 0.666 53 P HA -0.100 nan 4.420 nan 0.000 0.216 53 P C 1.621 178.953 177.300 0.054 0.000 1.153 53 P CA 1.777 64.898 63.100 0.034 0.000 0.848 53 P CB -0.137 31.602 31.700 0.065 0.000 0.787 54 Q N 0.034 119.880 119.800 0.077 0.000 2.077 54 Q HA -0.126 4.214 4.340 -0.000 0.000 0.206 54 Q C 2.356 178.387 176.000 0.052 0.000 0.989 54 Q CA 1.381 57.237 55.803 0.088 0.000 0.853 54 Q CB -1.710 27.085 28.738 0.096 0.000 0.907 54 Q HN 0.110 nan 8.270 nan 0.000 0.418 55 V N -0.020 119.912 119.914 0.029 0.000 2.548 55 V HA -0.104 4.016 4.120 -0.000 0.000 0.249 55 V C 1.816 177.913 176.094 0.006 0.000 1.055 55 V CA 2.059 64.366 62.300 0.011 0.000 1.065 55 V CB -0.720 31.102 31.823 -0.002 0.000 0.681 55 V HN 0.496 nan 8.190 nan 0.000 0.462 56 G N -0.054 108.747 108.800 0.002 0.000 2.421 56 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.216 56 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.216 56 G C 1.364 176.275 174.900 0.019 0.000 1.171 56 G CA 0.945 46.041 45.100 -0.007 0.000 0.775 56 G HN 0.566 nan 8.290 nan 0.000 0.543 57 N N 0.300 119.022 118.700 0.037 0.000 2.120 57 N HA -0.084 4.656 4.740 -0.000 0.000 0.188 57 N C 1.960 177.499 175.510 0.048 0.000 1.024 57 N CA 0.786 53.868 53.050 0.053 0.000 0.852 57 N CB -0.539 37.992 38.487 0.073 0.000 1.003 57 N HN 0.271 nan 8.380 nan 0.000 0.424 58 L N 0.424 121.673 121.223 0.043 0.000 2.046 58 L HA 0.001 4.341 4.340 -0.000 0.000 0.208 58 L C 1.908 178.794 176.870 0.026 0.000 1.077 58 L CA 1.185 56.046 54.840 0.035 0.000 0.747 58 L CB -0.788 41.286 42.059 0.024 0.000 0.896 58 L HN 0.094 nan 8.230 nan 0.000 0.432 59 L N -0.937 120.298 121.223 0.019 0.000 2.046 59 L HA -0.186 4.153 4.340 -0.000 0.000 0.208 59 L C 2.350 179.235 176.870 0.024 0.000 1.077 59 L CA 1.744 56.593 54.840 0.014 0.000 0.747 59 L CB -0.594 41.467 42.059 0.002 0.000 0.896 59 L HN 0.278 nan 8.230 nan 0.000 0.432 60 L N -1.162 120.080 121.223 0.032 0.000 2.046 60 L HA -0.272 4.067 4.340 -0.000 0.000 0.208 60 L C 2.622 179.514 176.870 0.037 0.000 1.077 60 L CA 1.448 56.312 54.840 0.041 0.000 0.747 60 L CB -0.548 41.541 42.059 0.051 0.000 0.896 60 L HN 0.395 nan 8.230 nan 0.000 0.432 61 Q N -0.733 119.089 119.800 0.037 0.000 2.124 61 Q HA -0.232 4.108 4.340 -0.000 0.000 0.202 61 Q C 2.273 178.289 176.000 0.028 0.000 0.977 61 Q CA 1.117 56.941 55.803 0.035 0.000 0.850 61 Q CB -0.107 28.654 28.738 0.038 0.000 0.901 61 Q HN 0.512 nan 8.270 nan 0.000 0.429 62 Q N 0.719 120.534 119.800 0.025 0.000 2.079 62 Q HA -0.160 4.180 4.340 -0.000 0.000 0.200 62 Q C 1.945 177.957 176.000 0.020 0.000 0.974 62 Q CA 1.428 57.243 55.803 0.020 0.000 0.840 62 Q CB -0.135 28.612 28.738 0.016 0.000 0.898 62 Q HN 0.546 nan 8.270 nan 0.000 0.430 63 Q N 0.160 119.975 119.800 0.024 0.000 2.083 63 Q HA 0.001 4.341 4.340 -0.000 0.000 0.198 63 Q C 2.068 178.083 176.000 0.024 0.000 0.969 63 Q CA 1.152 56.971 55.803 0.025 0.000 0.838 63 Q CB -0.227 28.531 28.738 0.033 0.000 0.900 63 Q HN 0.364 nan 8.270 nan 0.000 0.436 64 A N 0.962 123.798 122.820 0.026 0.000 2.024 64 A HA -0.080 4.240 4.320 -0.000 0.000 0.220 64 A C 1.931 179.527 177.584 0.020 0.000 1.164 64 A CA 1.680 53.731 52.037 0.024 0.000 0.643 64 A CB -0.319 18.697 19.000 0.027 0.000 0.806 64 A HN 0.357 nan 8.150 nan 0.000 0.451 65 A N -1.009 121.822 122.820 0.019 0.000 2.538 65 A HA 0.341 4.661 4.320 -0.000 0.000 0.269 65 A C 0.168 177.761 177.584 0.013 0.000 1.231 65 A CA 0.002 52.048 52.037 0.016 0.000 0.948 65 A CB -0.131 18.878 19.000 0.016 0.000 1.110 65 A HN 0.285 nan 8.150 nan 0.000 0.529 66 D N 2.212 122.621 120.400 0.014 0.000 2.581 66 D HA 0.281 4.921 4.640 -0.000 0.000 0.238 66 D C 0.365 176.671 176.300 0.010 0.000 1.145 66 D CA 1.672 55.679 54.000 0.012 0.000 0.866 66 D CB 0.280 41.088 40.800 0.014 0.000 1.151 66 D HN 0.496 nan 8.370 nan 0.000 0.500 67 S N 2.248 117.953 115.700 0.008 0.000 2.636 67 S HA 0.222 4.692 4.470 -0.000 0.000 0.266 67 S C 0.721 175.324 174.600 0.005 0.000 1.147 67 S CA -0.898 57.306 58.200 0.007 0.000 0.815 67 S CB 1.220 64.424 63.200 0.007 0.000 1.119 67 S HN 0.318 nan 8.310 nan 0.000 0.470 68 E N 0.921 121.123 120.200 0.004 0.000 2.077 68 E HA -0.092 4.257 4.350 -0.000 0.000 0.193 68 E C 1.380 177.982 176.600 0.003 0.000 0.989 68 E CA 1.198 57.600 56.400 0.003 0.000 0.800 68 E CB -0.180 29.521 29.700 0.003 0.000 0.746 68 E HN 0.599 nan 8.360 nan 0.000 0.452 69 K N 0.081 120.483 120.400 0.004 0.000 2.228 69 K HA -0.031 4.289 4.320 -0.000 0.000 0.202 69 K C 0.963 177.565 176.600 0.004 0.000 1.051 69 K CA 0.422 56.711 56.287 0.003 0.000 0.960 69 K CB 0.182 32.684 32.500 0.004 0.000 0.743 69 K HN -0.120 nan 8.250 nan 0.000 0.458 70 N N 0.565 119.268 118.700 0.005 0.000 2.725 70 N HA 0.150 4.890 4.740 -0.000 0.000 0.248 70 N C -2.996 172.518 175.510 0.007 0.000 1.402 70 N CA -1.865 51.189 53.050 0.006 0.000 0.766 70 N CB 1.024 39.515 38.487 0.008 0.000 1.223 70 N HN -0.114 nan 8.380 nan 0.000 0.515 71 P HA 0.210 nan 4.420 nan 0.000 0.274 71 P C -0.443 176.861 177.300 0.007 0.000 1.231 71 P CA -0.391 62.712 63.100 0.006 0.000 0.790 71 P CB 1.054 32.756 31.700 0.004 0.000 0.951 72 A N 4.311 127.136 122.820 0.008 0.000 2.462 72 A HA 0.363 4.683 4.320 -0.000 0.000 0.243 72 A C 0.711 178.299 177.584 0.006 0.000 1.076 72 A CA -0.196 51.846 52.037 0.009 0.000 0.773 72 A CB -0.388 18.618 19.000 0.011 0.000 1.010 72 A HN 0.444 nan 8.150 nan 0.000 0.493 73 M N 4.260 123.863 119.600 0.005 0.000 2.146 73 M HA 0.255 4.735 4.480 -0.000 0.000 0.357 73 M C -2.097 174.204 176.300 0.003 0.000 1.261 73 M CA -2.262 53.039 55.300 0.002 0.000 1.106 73 M CB 0.508 33.109 32.600 0.000 0.000 1.612 73 M HN 0.461 nan 8.290 nan 0.000 0.470 74 P HA -0.022 nan 4.420 nan 0.000 0.268 74 P C 0.946 178.248 177.300 0.003 0.000 1.208 74 P CA -0.380 62.722 63.100 0.004 0.000 0.777 74 P CB 0.830 32.533 31.700 0.004 0.000 0.875 75 L N 2.594 123.819 121.223 0.004 0.000 2.054 75 L HA -0.273 4.067 4.340 -0.000 0.000 0.220 75 L C 2.126 178.995 176.870 -0.000 0.000 1.081 75 L CA 2.534 57.374 54.840 0.000 0.000 0.780 75 L CB -1.319 40.740 42.059 0.000 0.000 0.893 75 L HN 0.519 nan 8.230 nan 0.000 0.438 76 D N -2.852 117.551 120.400 0.005 0.000 2.123 76 D HA -0.221 4.419 4.640 -0.000 0.000 0.196 76 D C 1.726 178.023 176.300 -0.005 0.000 0.992 76 D CA 2.037 56.038 54.000 0.003 0.000 0.833 76 D CB -0.772 40.032 40.800 0.008 0.000 0.954 76 D HN 0.388 nan 8.370 nan 0.000 0.455 77 T N 0.053 114.604 114.554 -0.005 0.000 2.951 77 T HA -0.056 4.294 4.350 -0.000 0.000 0.268 77 T C 2.179 176.873 174.700 -0.010 0.000 1.073 77 T CA 0.885 62.980 62.100 -0.008 0.000 1.134 77 T CB -0.363 68.501 68.868 -0.007 0.000 0.884 77 T HN 0.315 nan 8.240 nan 0.000 0.479 78 C N 0.913 120.209 119.300 -0.007 0.000 2.440 78 C HA 0.025 4.485 4.460 -0.000 0.000 0.278 78 C C 2.803 177.786 174.990 -0.012 0.000 1.295 78 C CA 0.006 59.019 59.018 -0.008 0.000 1.738 78 C CB -1.109 26.629 27.740 -0.005 0.000 1.987 78 C HN 0.350 nan 8.230 nan 0.000 0.492 79 V N 1.670 121.576 119.914 -0.013 0.000 2.295 79 V HA -0.228 3.892 4.120 -0.000 0.000 0.246 79 V C 2.763 178.846 176.094 -0.018 0.000 1.049 79 V CA 2.252 64.543 62.300 -0.016 0.000 1.024 79 V CB -1.339 30.473 31.823 -0.020 0.000 0.648 79 V HN 0.589 nan 8.190 nan 0.000 0.447 80 A N -0.395 122.414 122.820 -0.018 0.000 1.908 80 A HA -0.276 4.044 4.320 -0.000 0.000 0.218 80 A C 2.242 179.812 177.584 -0.024 0.000 1.181 80 A CA 2.431 54.457 52.037 -0.018 0.000 0.627 80 A CB -0.521 18.469 19.000 -0.017 0.000 0.818 80 A HN 0.524 nan 8.150 nan 0.000 0.445 81 M N -0.179 119.405 119.600 -0.027 0.000 2.175 81 M HA -0.123 4.356 4.480 -0.000 0.000 0.264 81 M C 2.325 178.588 176.300 -0.063 0.000 1.063 81 M CA 1.901 57.178 55.300 -0.039 0.000 1.119 81 M CB -0.704 31.878 32.600 -0.030 0.000 1.377 81 M HN 0.698 nan 8.290 nan 0.000 0.415 82 T N -1.885 112.640 114.554 -0.048 0.000 2.951 82 T HA -0.104 4.246 4.350 -0.000 0.000 0.268 82 T C 1.682 176.361 174.700 -0.035 0.000 1.073 82 T CA 0.887 62.950 62.100 -0.063 0.000 1.134 82 T CB -0.312 68.549 68.868 -0.013 0.000 0.884 82 T HN 0.449 nan 8.240 nan 0.000 0.479 83 Q N 0.846 120.647 119.800 0.003 0.000 2.084 83 Q HA 0.015 4.355 4.340 -0.000 0.000 0.202 83 Q C 2.721 178.720 176.000 -0.001 0.000 0.978 83 Q CA 1.493 57.328 55.803 0.053 0.000 0.844 83 Q CB -0.598 28.151 28.738 0.018 0.000 0.898 83 Q HN 0.724 nan 8.270 nan 0.000 0.426 84 G N 0.909 109.678 108.800 -0.052 0.000 2.404 84 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.215 84 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.215 84 G C 1.635 176.442 174.900 -0.155 0.000 1.174 84 G CA 1.198 46.253 45.100 -0.075 0.000 0.780 84 G HN 0.473 nan 8.290 nan 0.000 0.537 85 S N 1.110 116.639 115.700 -0.285 0.000 2.349 85 S HA -0.070 4.400 4.470 -0.000 0.000 0.216 85 S C 2.359 176.308 174.600 -1.084 0.000 1.033 85 S CA 1.315 59.132 58.200 -0.638 0.000 1.021 85 S CB -0.661 62.123 63.200 -0.694 0.000 0.968 85 S HN 0.295 nan 8.310 nan 0.000 0.426 86 I N 2.607 122.664 120.570 -0.855 0.000 2.264 86 I HA -0.088 4.082 4.170 -0.000 0.000 0.248 86 I C 2.924 178.782 176.117 -0.431 0.000 1.111 86 I CA 1.198 62.104 61.300 -0.657 0.000 1.382 86 I CB -1.301 36.415 38.000 -0.474 0.000 1.060 86 I HN 0.521 nan 8.210 nan 0.000 0.418 87 G N 0.585 109.230 108.800 -0.258 0.000 2.459 87 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.217 87 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.217 87 G C 1.610 176.494 174.900 -0.026 0.000 1.183 87 G CA 1.000 46.054 45.100 -0.077 0.000 0.776 87 G HN 0.381 nan 8.290 nan 0.000 0.552 88 Y N 0.843 121.042 120.300 -0.167 0.000 2.081 88 Y HA -0.210 4.340 4.550 -0.000 0.000 0.280 88 Y C 2.513 178.454 175.900 0.069 0.000 1.163 88 Y CA 1.507 59.563 58.100 -0.074 0.000 1.135 88 Y CB -0.675 37.712 38.460 -0.121 0.000 0.970 88 Y HN 0.302 nan 8.280 nan 0.000 0.498 89 W N 0.051 121.110 121.300 -0.401 0.000 2.332 89 W HA -0.225 4.435 4.660 0.000 0.000 0.321 89 W C 2.506 178.848 176.519 -0.296 0.000 1.219 89 W CA 1.389 58.443 57.345 -0.485 0.000 1.277 89 W CB -1.679 27.595 29.460 -0.311 0.000 1.161 89 W HN 0.243 nan 8.180 nan 0.000 0.476 90 L N 0.980 122.223 121.223 0.033 0.000 2.012 90 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 90 L C 2.375 179.241 176.870 -0.005 0.000 1.073 90 L CA 2.407 57.240 54.840 -0.011 0.000 0.748 90 L CB -1.294 40.731 42.059 -0.057 0.000 0.891 90 L HN -0.178 nan 8.230 nan 0.000 0.431 91 S N -0.184 115.523 115.700 0.011 0.000 2.359 91 S HA -0.212 4.258 4.470 -0.000 0.000 0.224 91 S C 1.885 176.502 174.600 0.029 0.000 1.035 91 S CA 1.444 59.666 58.200 0.036 0.000 1.018 91 S CB -0.717 62.529 63.200 0.076 0.000 0.876 91 S HN 0.621 nan 8.310 nan 0.000 0.448 92 N N 1.695 120.401 118.700 0.010 0.000 2.084 92 N HA -0.129 4.611 4.740 -0.000 0.000 0.190 92 N C 1.880 177.375 175.510 -0.025 0.000 1.030 92 N CA 1.487 54.536 53.050 -0.002 0.000 0.849 92 N CB -0.326 38.112 38.487 -0.081 0.000 1.012 92 N HN 0.381 nan 8.380 nan 0.000 0.423 93 A N 1.774 124.564 122.820 -0.050 0.000 1.883 93 A HA -0.095 4.225 4.320 -0.000 0.000 0.217 93 A C 2.526 180.092 177.584 -0.032 0.000 1.186 93 A CA 0.950 52.955 52.037 -0.054 0.000 0.624 93 A CB -0.868 18.093 19.000 -0.065 0.000 0.822 93 A HN 0.350 nan 8.150 nan 0.000 0.444 94 L N -0.546 120.669 121.223 -0.014 0.000 2.012 94 L HA -0.256 4.084 4.340 -0.000 0.000 0.210 94 L C 2.574 179.444 176.870 -0.000 0.000 1.073 94 L CA 1.876 56.715 54.840 -0.002 0.000 0.748 94 L CB -0.593 41.473 42.059 0.011 0.000 0.891 94 L HN 0.639 nan 8.230 nan 0.000 0.431 95 N N -0.243 118.461 118.700 0.006 0.000 2.036 95 N HA -0.305 4.435 4.740 -0.000 0.000 0.195 95 N C 1.904 177.415 175.510 0.001 0.000 1.037 95 N CA 1.822 54.878 53.050 0.010 0.000 0.855 95 N CB -0.143 38.357 38.487 0.022 0.000 1.033 95 N HN 0.261 nan 8.380 nan 0.000 0.423 96 Q N -0.144 119.652 119.800 -0.007 0.000 2.045 96 Q HA -0.228 4.111 4.340 -0.000 0.000 0.206 96 Q C 1.482 177.471 176.000 -0.019 0.000 0.991 96 Q CA 1.630 57.425 55.803 -0.014 0.000 0.851 96 Q CB -0.119 28.602 28.738 -0.028 0.000 0.911 96 Q HN 0.454 nan 8.270 nan 0.000 0.418 97 E N 0.376 120.561 120.200 -0.025 0.000 2.106 97 E HA -0.139 4.211 4.350 -0.000 0.000 0.192 97 E C 2.187 178.778 176.600 -0.014 0.000 0.984 97 E CA 0.747 57.131 56.400 -0.027 0.000 0.806 97 E CB -0.194 29.485 29.700 -0.036 0.000 0.750 97 E HN 0.450 nan 8.360 nan 0.000 0.458 98 L N 1.005 122.224 121.223 -0.007 0.000 2.027 98 L HA -0.160 4.180 4.340 -0.000 0.000 0.206 98 L C 2.421 179.289 176.870 -0.004 0.000 1.074 98 L CA 0.952 55.791 54.840 -0.002 0.000 0.745 98 L CB -0.500 41.561 42.059 0.003 0.000 0.898 98 L HN 0.160 nan 8.230 nan 0.000 0.433 99 N N 0.303 119.002 118.700 -0.003 0.000 2.069 99 N HA -0.258 4.482 4.740 -0.000 0.000 0.191 99 N C 1.888 177.394 175.510 -0.005 0.000 1.031 99 N CA 1.599 54.648 53.050 -0.002 0.000 0.852 99 N CB 0.065 38.552 38.487 0.000 0.000 1.018 99 N HN 0.201 nan 8.380 nan 0.000 0.423 100 K N 0.851 121.245 120.400 -0.009 0.000 2.057 100 K HA -0.023 4.297 4.320 -0.000 0.000 0.207 100 K C 1.600 178.194 176.600 -0.010 0.000 1.049 100 K CA 1.354 57.634 56.287 -0.012 0.000 0.931 100 K CB -0.158 32.331 32.500 -0.018 0.000 0.714 100 K HN 0.125 nan 8.250 nan 0.000 0.440 101 A N -0.463 122.351 122.820 -0.010 0.000 2.235 101 A HA 0.209 4.529 4.320 -0.000 0.000 0.208 101 A C 1.382 178.961 177.584 -0.008 0.000 1.172 101 A CA 0.835 52.867 52.037 -0.008 0.000 0.786 101 A CB -0.650 18.346 19.000 -0.006 0.000 0.804 101 A HN 0.556 nan 8.150 nan 0.000 0.479 102 G N -0.887 107.909 108.800 -0.007 0.000 2.162 102 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.260 102 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.260 102 G C 0.154 175.050 174.900 -0.007 0.000 0.976 102 G CA 0.438 45.534 45.100 -0.007 0.000 0.655 102 G HN 0.520 nan 8.290 nan 0.000 0.533 103 I N 0.601 121.167 120.570 -0.008 0.000 2.395 103 I HA 0.269 4.439 4.170 -0.000 0.000 0.289 103 I C 0.539 176.654 176.117 -0.003 0.000 1.023 103 I CA -0.134 61.162 61.300 -0.008 0.000 1.350 103 I CB 1.152 39.145 38.000 -0.010 0.000 1.409 103 I HN -0.076 nan 8.210 nan 0.000 0.507 104 K N 7.002 127.400 120.400 -0.002 0.000 2.356 104 K HA 0.373 4.693 4.320 -0.000 0.000 0.243 104 K C -0.788 175.814 176.600 0.003 0.000 1.072 104 K CA -0.691 55.597 56.287 0.001 0.000 1.014 104 K CB 0.716 33.217 32.500 0.001 0.000 1.523 104 K HN 0.352 nan 8.250 nan 0.000 0.455 105 K N 1.922 122.325 120.400 0.006 0.000 2.385 105 K HA 0.330 4.650 4.320 -0.000 0.000 0.248 105 K C -0.339 176.268 176.600 0.012 0.000 0.955 105 K CA -0.767 55.525 56.287 0.008 0.000 0.816 105 K CB 2.317 34.822 32.500 0.009 0.000 1.250 105 K HN 0.408 nan 8.250 nan 0.000 0.434 106 Q N 0.659 120.467 119.800 0.014 0.000 2.222 106 Q HA 0.534 4.874 4.340 -0.000 0.000 0.252 106 Q C -0.606 175.406 176.000 0.021 0.000 0.926 106 Q CA -0.924 54.889 55.803 0.017 0.000 0.899 106 Q CB 1.913 30.661 28.738 0.016 0.000 1.250 106 Q HN 0.172 nan 8.270 nan 0.000 0.441 107 V N 0.923 120.852 119.914 0.025 0.000 2.588 107 V HA 0.844 4.963 4.120 -0.000 0.000 0.304 107 V C -0.890 175.224 176.094 0.033 0.000 1.042 107 V CA -0.695 61.622 62.300 0.029 0.000 0.877 107 V CB 1.656 33.498 31.823 0.031 0.000 0.996 107 V HN 0.843 nan 8.190 nan 0.000 0.425 108 A N 2.750 125.590 122.820 0.033 0.000 2.459 108 A HA 0.805 5.125 4.320 -0.000 0.000 0.296 108 A C -0.430 177.177 177.584 0.038 0.000 1.039 108 A CA -0.526 51.532 52.037 0.035 0.000 0.698 108 A CB 1.832 20.848 19.000 0.027 0.000 1.261 108 A HN 0.660 nan 8.150 nan 0.000 0.405 109 T N 1.879 116.459 114.554 0.043 0.000 2.767 109 T HA 0.551 4.901 4.350 -0.000 0.000 0.284 109 T C -0.304 174.418 174.700 0.037 0.000 0.973 109 T CA -0.275 61.855 62.100 0.049 0.000 0.996 109 T CB 1.064 69.968 68.868 0.060 0.000 0.927 109 T HN 0.530 nan 8.240 nan 0.000 0.456 110 V N 4.648 124.582 119.914 0.033 0.000 2.513 110 V HA 0.396 4.516 4.120 -0.000 0.000 0.299 110 V C 0.174 176.282 176.094 0.023 0.000 1.035 110 V CA -1.065 61.250 62.300 0.025 0.000 0.889 110 V CB 1.651 33.487 31.823 0.022 0.000 0.988 110 V HN 0.772 nan 8.190 nan 0.000 0.440 111 L N 4.162 125.397 121.223 0.020 0.000 2.418 111 L HA 0.299 4.639 4.340 -0.000 0.000 0.274 111 L C 0.298 177.180 176.870 0.020 0.000 1.135 111 L CA 0.413 55.262 54.840 0.015 0.000 0.870 111 L CB 0.520 42.585 42.059 0.010 0.000 1.154 111 L HN 0.694 nan 8.230 nan 0.000 0.462 112 T N 3.214 117.774 114.554 0.010 0.000 2.779 112 T HA 0.366 4.716 4.350 -0.000 0.000 0.280 112 T C -0.340 174.369 174.700 0.014 0.000 0.987 112 T CA -0.694 61.417 62.100 0.018 0.000 0.966 112 T CB 1.543 70.410 68.868 -0.000 0.000 0.933 112 T HN 0.466 nan 8.240 nan 0.000 0.442 113 Q N 1.952 121.774 119.800 0.037 0.000 2.325 113 Q HA 0.564 4.903 4.340 -0.000 0.000 0.262 113 Q C -0.921 175.104 176.000 0.041 0.000 0.968 113 Q CA -0.748 55.066 55.803 0.018 0.000 0.877 113 Q CB 1.847 30.573 28.738 -0.020 0.000 1.253 113 Q HN 0.425 nan 8.270 nan 0.000 0.448 114 V N 3.599 123.528 119.914 0.024 0.000 2.370 114 V HA 0.254 4.373 4.120 -0.000 0.000 0.283 114 V C 0.083 176.197 176.094 0.033 0.000 1.023 114 V CA -0.804 61.514 62.300 0.031 0.000 0.857 114 V CB 1.468 33.300 31.823 0.016 0.000 0.985 114 V HN 0.529 nan 8.190 nan 0.000 0.443 115 V N 6.327 126.267 119.914 0.044 0.000 2.637 115 V HA 0.442 4.562 4.120 -0.000 0.000 0.296 115 V C 0.300 176.422 176.094 0.046 0.000 1.046 115 V CA 0.021 62.347 62.300 0.044 0.000 1.066 115 V CB 1.248 33.100 31.823 0.049 0.000 0.968 115 V HN 0.791 nan 8.190 nan 0.000 0.483 116 V N 0.540 120.491 119.914 0.062 0.000 3.160 116 V HA 0.654 4.774 4.120 -0.000 0.000 0.310 116 V C -0.740 175.414 176.094 0.100 0.000 1.181 116 V CA -0.993 61.354 62.300 0.079 0.000 1.047 116 V CB 2.214 34.098 31.823 0.102 0.000 1.068 116 V HN 0.679 nan 8.190 nan 0.000 0.441 117 D N 2.681 123.149 120.400 0.113 0.000 2.316 117 D HA 0.401 5.041 4.640 -0.000 0.000 0.245 117 D C -1.443 174.962 176.300 0.176 0.000 1.171 117 D CA -1.911 52.151 54.000 0.102 0.000 0.856 117 D CB 2.129 42.972 40.800 0.071 0.000 1.090 117 D HN 0.494 nan 8.370 nan 0.000 0.476 118 P HA -0.108 nan 4.420 nan 0.000 0.221 118 P C 0.490 177.714 177.300 -0.127 0.000 1.145 118 P CA 0.563 63.571 63.100 -0.153 0.000 0.795 118 P CB 0.280 31.873 31.700 -0.178 0.000 0.775 119 A N -0.447 122.382 122.820 0.016 0.000 2.532 119 A HA 0.094 4.414 4.320 -0.000 0.000 0.273 119 A C 0.627 178.284 177.584 0.122 0.000 1.342 119 A CA -0.292 51.770 52.037 0.041 0.000 0.929 119 A CB -0.884 18.123 19.000 0.012 0.000 1.051 119 A HN 0.021 nan 8.150 nan 0.000 0.521 120 D N 0.351 120.907 120.400 0.261 0.000 2.389 120 D HA 0.038 4.677 4.640 -0.000 0.000 0.247 120 D C 0.533 176.933 176.300 0.167 0.000 1.128 120 D CA -0.090 54.024 54.000 0.190 0.000 0.884 120 D CB 0.822 41.715 40.800 0.154 0.000 1.194 120 D HN 0.215 nan 8.370 nan 0.000 0.441 121 E N 2.570 122.803 120.200 0.055 0.000 2.209 121 E HA -0.179 4.171 4.350 -0.000 0.000 0.196 121 E C 1.667 178.270 176.600 0.004 0.000 0.993 121 E CA 0.643 57.063 56.400 0.033 0.000 0.819 121 E CB -0.141 29.558 29.700 -0.001 0.000 0.745 121 E HN 0.588 nan 8.360 nan 0.000 0.477 122 A N 0.364 123.138 122.820 -0.076 0.000 1.978 122 A HA -0.160 4.160 4.320 -0.000 0.000 0.220 122 A C 1.844 179.316 177.584 -0.186 0.000 1.170 122 A CA 0.945 52.874 52.037 -0.180 0.000 0.636 122 A CB -0.785 18.027 19.000 -0.312 0.000 0.810 122 A HN 0.165 nan 8.150 nan 0.000 0.448 123 F N -0.019 119.914 119.950 -0.028 0.000 2.408 123 F HA -0.057 4.470 4.527 -0.000 0.000 0.300 123 F C 2.143 177.933 175.800 -0.017 0.000 1.090 123 F CA 1.533 59.519 58.000 -0.023 0.000 1.427 123 F CB 0.024 39.011 39.000 -0.021 0.000 1.070 123 F HN 0.203 nan 8.300 nan 0.000 0.549 124 K N -0.930 119.545 120.400 0.125 0.000 2.335 124 K HA 0.119 4.439 4.320 -0.000 0.000 0.195 124 K C 0.098 176.720 176.600 0.035 0.000 1.058 124 K CA 0.280 56.612 56.287 0.075 0.000 0.988 124 K CB 0.211 32.747 32.500 0.059 0.000 0.880 124 K HN 0.089 nan 8.250 nan 0.000 0.513 125 N N 2.630 121.333 118.700 0.006 0.000 2.898 125 N HA 0.222 4.962 4.740 -0.000 0.000 0.245 125 N C -2.895 172.591 175.510 -0.041 0.000 1.185 125 N CA -1.273 51.769 53.050 -0.014 0.000 0.879 125 N CB 1.504 39.979 38.487 -0.020 0.000 1.157 125 N HN -0.104 nan 8.380 nan 0.000 0.503 126 P HA 0.138 nan 4.420 nan 0.000 0.267 126 P C 0.273 177.539 177.300 -0.056 0.000 1.209 126 P CA 0.254 63.320 63.100 -0.057 0.000 0.763 126 P CB 1.097 32.772 31.700 -0.042 0.000 0.816 127 T N 0.804 115.314 114.554 -0.073 0.000 3.105 127 T HA 0.065 4.415 4.350 -0.000 0.000 0.257 127 T C 0.460 175.121 174.700 -0.066 0.000 0.949 127 T CA -0.039 62.025 62.100 -0.059 0.000 0.959 127 T CB -0.068 68.769 68.868 -0.052 0.000 1.205 127 T HN 0.145 nan 8.240 nan 0.000 0.496 128 K N 4.329 124.682 120.400 -0.077 0.000 2.402 128 K HA 0.103 4.422 4.320 -0.000 0.000 0.279 128 K C -2.932 173.614 176.600 -0.090 0.000 1.082 128 K CA -1.627 54.617 56.287 -0.073 0.000 1.080 128 K CB -0.008 32.446 32.500 -0.077 0.000 0.899 128 K HN 0.078 nan 8.250 nan 0.000 0.469 129 P HA 0.118 nan 4.420 nan 0.000 0.271 129 P C -0.684 176.539 177.300 -0.129 0.000 1.233 129 P CA 0.204 63.230 63.100 -0.123 0.000 0.764 129 P CB 0.493 32.123 31.700 -0.116 0.000 0.825 130 I N 2.689 123.166 120.570 -0.155 0.000 2.509 130 I HA 0.585 4.755 4.170 -0.000 0.000 0.293 130 I C 0.901 176.938 176.117 -0.132 0.000 1.020 130 I CA -0.259 60.965 61.300 -0.126 0.000 1.088 130 I CB 1.905 39.837 38.000 -0.114 0.000 1.267 130 I HN 0.578 nan 8.210 nan 0.000 0.430 131 G N 6.757 115.505 108.800 -0.086 0.000 2.642 131 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.231 131 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.231 131 G C -2.860 171.986 174.900 -0.090 0.000 1.338 131 G CA -0.775 44.292 45.100 -0.055 0.000 0.883 131 G HN 0.480 nan 8.290 nan 0.000 0.570 132 P HA 0.595 nan 4.420 nan 0.000 0.276 132 P C -0.676 176.612 177.300 -0.019 0.000 1.261 132 P CA -0.452 62.668 63.100 0.033 0.000 0.800 132 P CB 0.491 32.261 31.700 0.116 0.000 1.066 133 F N -0.095 119.924 119.950 0.114 0.000 2.420 133 F HA 0.353 4.880 4.527 -0.000 0.000 0.352 133 F C 0.770 176.661 175.800 0.151 0.000 1.108 133 F CA -0.103 57.984 58.000 0.144 0.000 1.162 133 F CB 0.514 39.580 39.000 0.109 0.000 1.118 133 F HN -0.026 nan 8.300 nan 0.000 0.510 134 L N 1.858 123.291 121.223 0.350 0.000 2.303 134 L HA 0.584 4.924 4.340 -0.000 0.000 0.266 134 L C 0.164 177.171 176.870 0.229 0.000 1.011 134 L CA -1.152 53.823 54.840 0.226 0.000 0.818 134 L CB 2.259 44.402 42.059 0.139 0.000 1.326 134 L HN 0.594 nan 8.230 nan 0.000 0.435 135 T N -3.615 110.999 114.554 0.099 0.000 2.868 135 T HA 0.074 4.424 4.350 -0.000 0.000 0.292 135 T C 0.847 175.458 174.700 -0.148 0.000 1.028 135 T CA -0.521 61.617 62.100 0.063 0.000 1.059 135 T CB 1.447 70.326 68.868 0.019 0.000 0.991 135 T HN 0.771 nan 8.240 nan 0.000 0.531 136 E N 0.813 120.868 120.200 -0.241 0.000 2.171 136 E HA -0.225 4.125 4.350 -0.000 0.000 0.197 136 E C 2.234 178.527 176.600 -0.512 0.000 0.997 136 E CA 1.259 57.240 56.400 -0.698 0.000 0.810 136 E CB -0.491 28.969 29.700 -0.399 0.000 0.738 136 E HN 0.814 nan 8.360 nan 0.000 0.467 137 A N 1.211 123.864 122.820 -0.277 0.000 1.858 137 A HA -0.248 4.072 4.320 -0.000 0.000 0.216 137 A C 1.926 179.365 177.584 -0.242 0.000 1.190 137 A CA 1.823 53.730 52.037 -0.216 0.000 0.617 137 A CB -0.584 18.341 19.000 -0.125 0.000 0.827 137 A HN 0.339 nan 8.150 nan 0.000 0.443 138 E N -0.191 119.881 120.200 -0.213 0.000 2.110 138 E HA -0.084 4.266 4.350 -0.000 0.000 0.193 138 E C 2.258 178.638 176.600 -0.367 0.000 0.988 138 E CA 0.849 57.127 56.400 -0.203 0.000 0.804 138 E CB -0.315 29.318 29.700 -0.111 0.000 0.745 138 E HN 0.619 nan 8.360 nan 0.000 0.458 139 A N 1.824 124.326 122.820 -0.531 0.000 1.902 139 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 139 A C 1.964 179.047 177.584 -0.836 0.000 1.181 139 A CA 1.569 53.035 52.037 -0.950 0.000 0.623 139 A CB -0.280 18.137 19.000 -0.971 0.000 0.818 139 A HN 0.056 nan 8.150 nan 0.000 0.443 140 K N -0.817 119.247 120.400 -0.560 0.000 2.057 140 K HA -0.146 4.174 4.320 -0.000 0.000 0.206 140 K C 2.080 178.516 176.600 -0.273 0.000 1.050 140 K CA 1.422 57.484 56.287 -0.375 0.000 0.935 140 K CB -0.109 32.217 32.500 -0.290 0.000 0.715 140 K HN 0.439 nan 8.250 nan 0.000 0.439 141 E N 0.737 120.786 120.200 -0.251 0.000 2.118 141 E HA -0.156 4.194 4.350 -0.000 0.000 0.195 141 E C 1.602 178.119 176.600 -0.137 0.000 0.992 141 E CA 1.505 57.808 56.400 -0.161 0.000 0.804 141 E CB -0.005 29.616 29.700 -0.132 0.000 0.741 141 E HN 0.342 nan 8.360 nan 0.000 0.458 142 A N -0.137 122.556 122.820 -0.210 0.000 2.044 142 A HA 0.076 4.395 4.320 -0.000 0.000 0.213 142 A C 2.027 179.609 177.584 -0.004 0.000 1.169 142 A CA 0.744 52.730 52.037 -0.086 0.000 0.724 142 A CB -0.326 18.662 19.000 -0.020 0.000 0.840 142 A HN 0.310 nan 8.150 nan 0.000 0.463 143 M N 0.153 119.653 119.600 -0.165 0.000 2.080 143 M HA -0.188 4.291 4.480 -0.000 0.000 0.260 143 M C 1.598 177.925 176.300 0.044 0.000 1.068 143 M CA 1.794 57.102 55.300 0.013 0.000 1.109 143 M CB -0.862 31.670 32.600 -0.114 0.000 1.342 143 M HN 0.476 nan 8.290 nan 0.000 0.405 144 Q N -0.558 119.232 119.800 -0.015 0.000 2.541 144 Q HA 0.013 4.353 4.340 -0.000 0.000 0.215 144 Q C 1.497 177.507 176.000 0.017 0.000 0.977 144 Q CA 0.962 56.764 55.803 -0.001 0.000 0.934 144 Q CB -0.229 28.494 28.738 -0.025 0.000 0.988 144 Q HN 0.649 nan 8.270 nan 0.000 0.521 145 A N 0.061 122.902 122.820 0.036 0.000 2.251 145 A HA 0.318 4.637 4.320 -0.000 0.000 0.209 145 A C 1.237 178.853 177.584 0.053 0.000 1.187 145 A CA 0.756 52.819 52.037 0.042 0.000 0.823 145 A CB 0.082 19.114 19.000 0.052 0.000 0.846 145 A HN 0.372 nan 8.150 nan 0.000 0.486 146 G N -2.073 106.766 108.800 0.064 0.000 2.226 146 G HA2 0.331 4.291 3.960 -0.000 0.000 0.176 146 G HA3 0.331 4.291 3.960 -0.000 0.000 0.176 146 G C -0.065 174.882 174.900 0.079 0.000 1.042 146 G CA -0.013 45.124 45.100 0.061 0.000 0.732 146 G HN 1.630 nan 8.290 nan 0.000 0.494 147 A N -0.419 122.479 122.820 0.130 0.000 2.475 147 A HA 0.909 5.229 4.320 -0.000 0.000 0.301 147 A C -0.354 177.367 177.584 0.228 0.000 1.059 147 A CA -0.758 51.367 52.037 0.147 0.000 0.710 147 A CB 1.492 20.616 19.000 0.206 0.000 1.288 147 A HN 0.767 nan 8.150 nan 0.000 0.408 148 I N 0.935 121.568 120.570 0.106 0.000 2.493 148 I HA 0.580 4.750 4.170 -0.000 0.000 0.298 148 I C -1.202 174.969 176.117 0.091 0.000 0.998 148 I CA -0.355 61.051 61.300 0.176 0.000 1.137 148 I CB 1.612 39.664 38.000 0.086 0.000 1.310 148 I HN 0.532 nan 8.210 nan 0.000 0.445 149 F N 3.761 123.791 119.950 0.134 0.000 2.577 149 F HA 0.590 5.117 4.527 -0.000 0.000 0.318 149 F C -0.138 175.852 175.800 0.317 0.000 1.065 149 F CA -0.853 57.278 58.000 0.218 0.000 0.929 149 F CB 1.939 41.103 39.000 0.274 0.000 1.237 149 F HN 0.183 nan 8.300 nan 0.000 0.468 150 K N 0.936 121.567 120.400 0.386 0.000 2.464 150 K HA 0.322 4.641 4.320 -0.000 0.000 0.253 150 K C -1.181 175.338 176.600 -0.136 0.000 0.933 150 K CA -0.960 55.396 56.287 0.115 0.000 0.801 150 K CB 3.053 35.561 32.500 0.014 0.000 1.271 150 K HN 0.668 nan 8.250 nan 0.000 0.430 151 E N 1.859 121.652 120.200 -0.678 0.000 2.313 151 E HA 0.091 4.441 4.350 -0.000 0.000 0.272 151 E C -1.021 175.343 176.600 -0.393 0.000 1.038 151 E CA -0.401 55.438 56.400 -0.935 0.000 0.863 151 E CB 0.889 29.579 29.700 -1.684 0.000 1.060 151 E HN 0.396 nan 8.360 nan 0.000 0.402 152 D N 3.099 123.369 120.400 -0.217 0.000 2.454 152 D HA 0.199 4.839 4.640 -0.000 0.000 0.247 152 D C -0.875 175.389 176.300 -0.060 0.000 1.129 152 D CA -0.306 53.666 54.000 -0.046 0.000 0.877 152 D CB 1.457 42.356 40.800 0.165 0.000 1.082 152 D HN 0.542 nan 8.370 nan 0.000 0.537 153 A N 1.678 124.440 122.820 -0.095 0.000 2.532 153 A HA 0.367 4.686 4.320 -0.000 0.000 0.269 153 A C 1.411 178.963 177.584 -0.054 0.000 1.079 153 A CA 1.176 53.167 52.037 -0.076 0.000 0.800 153 A CB -0.237 18.722 19.000 -0.069 0.000 1.000 153 A HN 0.835 nan 8.150 nan 0.000 0.522 154 G N 1.956 110.727 108.800 -0.047 0.000 2.699 154 G HA2 -0.178 3.781 3.960 -0.000 0.000 0.198 154 G HA3 -0.178 3.781 3.960 -0.000 0.000 0.198 154 G C 1.060 175.906 174.900 -0.091 0.000 1.033 154 G CA 0.450 45.513 45.100 -0.062 0.000 0.728 154 G HN 0.818 nan 8.290 nan 0.000 0.484 155 R N 0.251 120.684 120.500 -0.112 0.000 2.435 155 R HA 0.517 4.856 4.340 -0.000 0.000 0.221 155 R C 1.095 177.395 176.300 0.000 0.000 0.885 155 R CA 1.591 57.549 56.100 -0.236 0.000 1.018 155 R CB 0.875 30.714 30.300 -0.767 0.000 1.259 155 R HN 1.415 nan 8.270 nan 0.000 0.597 156 G N -0.525 108.402 108.800 0.211 0.000 2.302 156 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.264 156 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.264 156 G C -1.987 173.149 174.900 0.393 0.000 1.335 156 G CA -0.747 44.597 45.100 0.408 0.000 0.982 156 G HN 0.075 nan 8.290 nan 0.000 0.473 157 W N 0.313 121.767 121.300 0.256 0.000 2.639 157 W HA 0.885 5.545 4.660 -0.000 0.000 0.347 157 W C 0.502 177.120 176.519 0.165 0.000 1.067 157 W CA -0.602 56.866 57.345 0.205 0.000 1.218 157 W CB 1.692 31.264 29.460 0.187 0.000 1.393 157 W HN 0.634 nan 8.180 nan 0.000 0.557 158 R N 0.899 121.592 120.500 0.322 0.000 2.740 158 R HA 0.352 4.691 4.340 -0.000 0.000 0.273 158 R C -0.817 175.431 176.300 -0.085 0.000 0.998 158 R CA -1.329 54.807 56.100 0.061 0.000 0.900 158 R CB 2.252 32.401 30.300 -0.251 0.000 1.223 158 R HN 0.336 nan 8.270 nan 0.000 0.466 159 K N 1.865 121.996 120.400 -0.449 0.000 2.368 159 K HA 0.217 4.536 4.320 -0.000 0.000 0.282 159 K C -0.306 176.033 176.600 -0.436 0.000 1.035 159 K CA -0.380 55.337 56.287 -0.950 0.000 0.973 159 K CB 0.656 32.656 32.500 -0.834 0.000 0.957 159 K HN 0.455 nan 8.250 nan 0.000 0.474 160 V N 1.554 121.256 119.914 -0.353 0.000 2.532 160 V HA 0.651 4.771 4.120 -0.000 0.000 0.295 160 V C -0.343 175.656 176.094 -0.158 0.000 1.041 160 V CA -0.848 61.341 62.300 -0.185 0.000 0.926 160 V CB 1.534 33.296 31.823 -0.102 0.000 0.992 160 V HN 0.511 nan 8.190 nan 0.000 0.457 161 V N 4.359 124.198 119.914 -0.124 0.000 3.040 161 V HA 0.606 4.726 4.120 -0.000 0.000 0.312 161 V C -2.416 173.611 176.094 -0.112 0.000 1.115 161 V CA -2.098 60.139 62.300 -0.104 0.000 0.998 161 V CB 3.236 35.001 31.823 -0.097 0.000 1.042 161 V HN 0.955 nan 8.190 nan 0.000 0.433 162 P HA 0.160 nan 4.420 nan 0.000 0.271 162 P C -0.745 176.391 177.300 -0.273 0.000 1.220 162 P CA -0.020 62.945 63.100 -0.225 0.000 0.768 162 P CB 0.832 32.349 31.700 -0.305 0.000 0.848 163 S N 5.109 120.655 115.700 -0.257 0.000 2.252 163 S HA 0.298 4.768 4.470 -0.000 0.000 0.180 163 S C -1.906 172.532 174.600 -0.270 0.000 1.534 163 S CA -1.144 56.925 58.200 -0.219 0.000 1.141 163 S CB 0.100 63.221 63.200 -0.131 0.000 1.122 163 S HN 0.461 nan 8.310 nan 0.000 0.475 164 P HA 0.176 nan 4.420 nan 0.000 0.272 164 P C -0.529 176.657 177.300 -0.191 0.000 1.230 164 P CA -0.474 62.437 63.100 -0.315 0.000 0.788 164 P CB 0.693 32.170 31.700 -0.372 0.000 0.949 165 K N 1.786 122.086 120.400 -0.167 0.000 2.185 165 K HA 0.334 4.654 4.320 -0.000 0.000 0.271 165 K C -2.227 174.334 176.600 -0.065 0.000 1.013 165 K CA -1.793 54.398 56.287 -0.160 0.000 0.943 165 K CB -0.410 31.976 32.500 -0.190 0.000 0.998 165 K HN 0.326 nan 8.250 nan 0.000 0.468 166 P HA 0.155 nan 4.420 nan 0.000 0.276 166 P C 0.353 177.666 177.300 0.021 0.000 1.235 166 P CA -0.178 62.931 63.100 0.015 0.000 0.772 166 P CB 0.603 32.331 31.700 0.046 0.000 0.871 167 I N 0.808 121.394 120.570 0.027 0.000 3.565 167 I HA 0.257 4.427 4.170 -0.000 0.000 0.287 167 I C 0.362 176.500 176.117 0.036 0.000 1.193 167 I CA 1.280 62.598 61.300 0.029 0.000 1.402 167 I CB -0.204 37.814 38.000 0.030 0.000 1.284 167 I HN 0.329 nan 8.210 nan 0.000 0.454 168 D N -0.184 120.240 120.400 0.040 0.000 2.717 168 D HA 0.405 5.044 4.640 -0.000 0.000 0.223 168 D C -1.129 175.202 176.300 0.052 0.000 1.240 168 D CA -0.272 53.755 54.000 0.044 0.000 0.801 168 D CB 2.344 43.173 40.800 0.048 0.000 1.556 168 D HN -0.154 nan 8.370 nan 0.000 0.462 169 I N 3.829 124.427 120.570 0.046 0.000 2.330 169 I HA 0.120 4.290 4.170 -0.000 0.000 0.286 169 I C 1.724 177.879 176.117 0.064 0.000 1.025 169 I CA -0.646 60.685 61.300 0.051 0.000 1.197 169 I CB 1.431 39.447 38.000 0.027 0.000 1.358 169 I HN 0.501 nan 8.210 nan 0.000 0.467 170 H N 5.039 124.111 119.070 0.003 0.000 2.353 170 H HA -0.168 4.388 4.556 -0.000 0.000 0.298 170 H C 0.871 176.200 175.328 0.003 0.000 1.103 170 H CA 1.943 57.993 56.048 0.003 0.000 1.293 170 H CB 0.606 30.369 29.762 0.002 0.000 1.372 170 H HN 0.586 nan 8.280 nan 0.000 0.501 171 E N 0.059 120.276 120.200 0.027 0.000 2.445 171 E HA 0.123 4.473 4.350 -0.000 0.000 0.189 171 E C 1.787 178.363 176.600 -0.040 0.000 1.069 171 E CA 0.424 56.810 56.400 -0.024 0.000 0.871 171 E CB 0.108 29.834 29.700 0.044 0.000 0.991 171 E HN 0.459 nan 8.360 nan 0.000 0.481 172 A N 1.030 123.825 122.820 -0.043 0.000 1.917 172 A HA -0.322 3.998 4.320 -0.000 0.000 0.219 172 A C 1.898 179.462 177.584 -0.034 0.000 1.182 172 A CA 1.783 53.803 52.037 -0.028 0.000 0.633 172 A CB -0.319 18.669 19.000 -0.020 0.000 0.819 172 A HN 0.297 nan 8.150 nan 0.000 0.448 173 E N -0.991 119.174 120.200 -0.058 0.000 2.051 173 E HA -0.139 4.211 4.350 -0.000 0.000 0.192 173 E C 2.134 178.714 176.600 -0.034 0.000 0.991 173 E CA 1.622 57.994 56.400 -0.047 0.000 0.799 173 E CB -0.430 29.232 29.700 -0.065 0.000 0.748 173 E HN 0.641 nan 8.360 nan 0.000 0.449 174 T N 1.680 116.211 114.554 -0.038 0.000 2.708 174 T HA -0.146 4.204 4.350 -0.000 0.000 0.266 174 T C 2.044 176.739 174.700 -0.009 0.000 1.037 174 T CA 1.028 63.116 62.100 -0.020 0.000 1.146 174 T CB -0.269 68.590 68.868 -0.014 0.000 0.865 174 T HN 0.101 nan 8.240 nan 0.000 0.435 175 I N 1.541 122.106 120.570 -0.008 0.000 2.127 175 I HA -0.238 3.932 4.170 -0.000 0.000 0.241 175 I C 2.742 178.859 176.117 -0.000 0.000 1.075 175 I CA 1.112 62.411 61.300 -0.001 0.000 1.334 175 I CB -0.452 37.547 38.000 -0.002 0.000 1.040 175 I HN 0.216 nan 8.210 nan 0.000 0.405 176 N N 0.484 119.182 118.700 -0.003 0.000 2.104 176 N HA -0.161 4.579 4.740 -0.000 0.000 0.190 176 N C 1.821 177.331 175.510 0.001 0.000 1.024 176 N CA 1.992 55.042 53.050 0.000 0.000 0.853 176 N CB -0.195 38.291 38.487 -0.002 0.000 1.008 176 N HN 0.323 nan 8.380 nan 0.000 0.424 177 T N 1.986 116.538 114.554 -0.002 0.000 2.684 177 T HA -0.080 4.270 4.350 -0.000 0.000 0.267 177 T C 2.115 176.817 174.700 0.003 0.000 1.036 177 T CA 0.814 62.913 62.100 -0.001 0.000 1.148 177 T CB -0.237 68.629 68.868 -0.003 0.000 0.863 177 T HN 0.192 nan 8.240 nan 0.000 0.436 178 L N 0.265 121.491 121.223 0.004 0.000 2.042 178 L HA -0.067 4.272 4.340 -0.000 0.000 0.210 178 L C 2.469 179.345 176.870 0.009 0.000 1.076 178 L CA 1.241 56.085 54.840 0.008 0.000 0.749 178 L CB -0.628 41.436 42.059 0.009 0.000 0.893 178 L HN 0.293 nan 8.230 nan 0.000 0.432 179 I N -0.221 120.355 120.570 0.009 0.000 2.226 179 I HA -0.288 3.882 4.170 -0.000 0.000 0.245 179 I C 2.387 178.511 176.117 0.012 0.000 1.100 179 I CA 1.369 62.675 61.300 0.011 0.000 1.374 179 I CB -0.333 37.673 38.000 0.011 0.000 1.057 179 I HN 0.216 nan 8.210 nan 0.000 0.413 180 K N 0.636 121.041 120.400 0.009 0.000 2.280 180 K HA -0.080 4.240 4.320 -0.000 0.000 0.202 180 K C 1.037 177.642 176.600 0.008 0.000 1.047 180 K CA 0.833 57.125 56.287 0.009 0.000 0.942 180 K CB -0.173 32.331 32.500 0.007 0.000 0.739 180 K HN 0.393 nan 8.250 nan 0.000 0.457 181 N N 1.521 120.226 118.700 0.008 0.000 2.295 181 N HA -0.053 4.686 4.740 -0.000 0.000 0.221 181 N C -0.749 174.766 175.510 0.009 0.000 1.129 181 N CA 0.197 53.252 53.050 0.008 0.000 0.836 181 N CB 0.502 38.993 38.487 0.007 0.000 1.040 181 N HN 0.095 nan 8.380 nan 0.000 0.494 182 D N 0.911 121.317 120.400 0.011 0.000 2.723 182 D HA -0.178 4.462 4.640 -0.000 0.000 0.236 182 D C -0.846 175.462 176.300 0.013 0.000 1.138 182 D CA 0.636 54.643 54.000 0.012 0.000 0.676 182 D CB -1.289 39.517 40.800 0.010 0.000 1.069 182 D HN 0.381 nan 8.370 nan 0.000 0.430 183 I N 0.842 121.421 120.570 0.014 0.000 2.404 183 I HA 0.315 4.485 4.170 -0.000 0.000 0.293 183 I C 0.881 177.009 176.117 0.018 0.000 0.992 183 I CA -1.132 60.178 61.300 0.016 0.000 1.149 183 I CB 1.461 39.470 38.000 0.015 0.000 1.315 183 I HN -0.023 nan 8.210 nan 0.000 0.446 184 I N 5.909 126.492 120.570 0.021 0.000 2.494 184 I HA 0.039 4.209 4.170 -0.000 0.000 0.289 184 I C 0.644 176.776 176.117 0.026 0.000 1.106 184 I CA 0.088 61.402 61.300 0.024 0.000 1.369 184 I CB 0.037 38.053 38.000 0.026 0.000 1.410 184 I HN 0.598 nan 8.210 nan 0.000 0.523 185 T N 4.814 119.382 114.554 0.024 0.000 2.875 185 T HA 0.677 5.027 4.350 -0.000 0.000 0.284 185 T C -0.303 174.417 174.700 0.033 0.000 0.995 185 T CA -0.689 61.427 62.100 0.026 0.000 1.060 185 T CB 1.698 70.577 68.868 0.018 0.000 0.967 185 T HN 0.321 nan 8.240 nan 0.000 0.476 186 I N 3.225 123.821 120.570 0.044 0.000 2.411 186 I HA 0.454 4.624 4.170 -0.000 0.000 0.284 186 I C 0.127 176.278 176.117 0.057 0.000 1.012 186 I CA -0.548 60.793 61.300 0.069 0.000 1.119 186 I CB 1.490 39.546 38.000 0.093 0.000 1.261 186 I HN 0.958 nan 8.210 nan 0.000 0.448 187 S N 2.514 118.233 115.700 0.032 0.000 2.685 187 S HA 0.453 4.923 4.470 -0.000 0.000 0.282 187 S C -0.003 174.563 174.600 -0.057 0.000 1.159 187 S CA -0.769 57.430 58.200 -0.002 0.000 0.833 187 S CB 1.856 65.055 63.200 -0.002 0.000 1.151 187 S HN 0.739 nan 8.310 nan 0.000 0.485 188 C N 0.462 119.720 119.300 -0.071 0.000 4.365 188 C HA -0.019 4.441 4.460 -0.000 0.000 0.299 188 C C 1.173 176.019 174.990 -0.239 0.000 1.409 188 C CA 0.312 59.264 59.018 -0.109 0.000 2.007 188 C CB -2.469 25.220 27.740 -0.085 0.000 1.264 188 C HN 1.352 nan 8.230 nan 0.000 0.777 189 G N -0.320 108.301 108.800 -0.299 0.000 2.313 189 G HA2 0.491 4.451 3.960 -0.000 0.000 0.250 189 G HA3 0.491 4.451 3.960 -0.000 0.000 0.250 189 G C 1.078 175.748 174.900 -0.385 0.000 1.281 189 G CA 0.695 45.401 45.100 -0.657 0.000 0.917 189 G HN 2.210 nan 8.290 nan 0.000 0.501 190 G N 0.944 109.494 108.800 -0.417 0.000 2.160 190 G HA2 0.160 4.120 3.960 -0.000 0.000 0.251 190 G HA3 0.160 4.120 3.960 -0.000 0.000 0.251 190 G C 1.421 176.253 174.900 -0.113 0.000 1.008 190 G CA 0.944 45.954 45.100 -0.149 0.000 0.724 190 G HN 2.554 nan 8.290 nan 0.000 0.514 191 G N -1.911 106.805 108.800 -0.140 0.000 2.199 191 G HA2 0.436 4.396 3.960 -0.000 0.000 0.254 191 G HA3 0.436 4.396 3.960 -0.000 0.000 0.254 191 G C 1.558 176.419 174.900 -0.065 0.000 0.982 191 G CA 0.820 45.873 45.100 -0.080 0.000 0.632 191 G HN 2.991 nan 8.290 nan 0.000 0.529 192 G N -0.903 107.850 108.800 -0.079 0.000 2.697 192 G HA2 0.197 4.157 3.960 -0.000 0.000 0.686 192 G HA3 0.197 4.157 3.960 -0.000 0.000 0.686 192 G C -0.226 174.654 174.900 -0.032 0.000 1.179 192 G CA -0.303 44.767 45.100 -0.049 0.000 0.765 192 G HN 1.246 nan 8.290 nan 0.000 0.649 193 I N 3.693 124.249 120.570 -0.023 0.000 2.578 193 I HA 0.144 4.314 4.170 -0.000 0.000 0.286 193 I C -1.228 174.887 176.117 -0.004 0.000 1.126 193 I CA -1.132 60.159 61.300 -0.015 0.000 1.380 193 I CB 0.585 38.577 38.000 -0.014 0.000 1.408 193 I HN 0.281 nan 8.210 nan 0.000 0.532 194 P HA 0.012 nan 4.420 nan 0.000 0.262 194 P C -0.509 176.813 177.300 0.036 0.000 1.199 194 P CA 0.343 63.460 63.100 0.027 0.000 0.763 194 P CB 1.313 33.036 31.700 0.037 0.000 0.790 195 V N 4.844 124.780 119.914 0.037 0.000 3.007 195 V HA 0.486 4.606 4.120 -0.000 0.000 0.311 195 V C -0.350 175.764 176.094 0.033 0.000 1.120 195 V CA -0.832 61.479 62.300 0.019 0.000 0.980 195 V CB 2.991 34.805 31.823 -0.015 0.000 1.033 195 V HN 0.256 nan 8.190 nan 0.000 0.429 196 V N 2.844 122.765 119.914 0.012 0.000 2.841 196 V HA 0.957 5.076 4.120 -0.000 0.000 0.310 196 V C 0.308 176.395 176.094 -0.011 0.000 1.090 196 V CA 0.317 62.621 62.300 0.008 0.000 0.930 196 V CB 1.477 33.294 31.823 -0.010 0.000 1.014 196 V HN 1.556 nan 8.190 nan 0.000 0.425 197 G N 2.748 111.545 108.800 -0.005 0.000 2.860 197 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.553 197 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.553 197 G C 0.470 175.367 174.900 -0.006 0.000 1.439 197 G CA 0.747 45.842 45.100 -0.009 0.000 0.879 197 G HN 0.935 nan 8.290 nan 0.000 0.545 198 Q N -0.449 119.349 119.800 -0.003 0.000 2.124 198 Q HA -0.124 4.216 4.340 -0.000 0.000 0.202 198 Q C 2.198 178.192 176.000 -0.011 0.000 0.977 198 Q CA 2.322 58.127 55.803 0.003 0.000 0.850 198 Q CB -0.094 28.647 28.738 0.005 0.000 0.901 198 Q HN 0.682 nan 8.270 nan 0.000 0.429 199 E N 0.236 120.423 120.200 -0.021 0.000 2.427 199 E HA 0.034 4.384 4.350 -0.000 0.000 0.196 199 E C 0.181 176.748 176.600 -0.054 0.000 1.028 199 E CA 0.363 56.744 56.400 -0.032 0.000 0.864 199 E CB 0.038 29.721 29.700 -0.028 0.000 0.813 199 E HN 0.339 nan 8.360 nan 0.000 0.514 200 L N 0.494 121.685 121.223 -0.054 0.000 3.533 200 L HA -0.267 4.073 4.340 -0.000 0.000 0.477 200 L C -0.665 176.171 176.870 -0.057 0.000 1.306 200 L CA 0.157 54.954 54.840 -0.072 0.000 0.850 200 L CB -1.557 40.413 42.059 -0.148 0.000 1.654 200 L HN 0.150 nan 8.230 nan 0.000 0.863 201 K N 1.146 121.522 120.400 -0.040 0.000 2.383 201 K HA 0.359 4.678 4.320 -0.000 0.000 0.286 201 K C 1.083 177.669 176.600 -0.025 0.000 1.051 201 K CA 0.438 56.704 56.287 -0.035 0.000 0.974 201 K CB 0.738 33.216 32.500 -0.037 0.000 0.968 201 K HN 0.307 nan 8.250 nan 0.000 0.475 202 G N 1.832 110.619 108.800 -0.021 0.000 2.441 202 G HA2 0.311 4.271 3.960 -0.000 0.000 0.243 202 G HA3 0.311 4.271 3.960 -0.000 0.000 0.243 202 G C -0.071 174.834 174.900 0.008 0.000 1.281 202 G CA -0.525 44.572 45.100 -0.005 0.000 0.854 202 G HN 0.435 nan 8.290 nan 0.000 0.560 203 V N -0.105 119.834 119.914 0.042 0.000 3.113 203 V HA 0.698 4.818 4.120 -0.000 0.000 0.316 203 V C -0.265 175.889 176.094 0.099 0.000 1.125 203 V CA -1.432 60.914 62.300 0.077 0.000 1.026 203 V CB 2.130 34.041 31.823 0.147 0.000 1.080 203 V HN 0.669 nan 8.190 nan 0.000 0.444 204 E N 1.022 121.296 120.200 0.124 0.000 2.001 204 E HA 0.708 5.058 4.350 -0.000 0.000 0.279 204 E C -0.198 176.470 176.600 0.113 0.000 1.045 204 E CA 0.463 56.919 56.400 0.093 0.000 0.833 204 E CB 0.575 30.317 29.700 0.071 0.000 1.077 204 E HN 1.267 nan 8.360 nan 0.000 0.397 205 A N 2.454 125.300 122.820 0.043 0.000 2.515 205 A HA 0.578 4.898 4.320 -0.000 0.000 0.292 205 A C -1.674 175.879 177.584 -0.052 0.000 1.065 205 A CA -0.668 51.346 52.037 -0.037 0.000 0.641 205 A CB 1.426 20.355 19.000 -0.118 0.000 1.306 205 A HN 0.263 nan 8.150 nan 0.000 0.441 206 V N 1.301 121.163 119.914 -0.086 0.000 2.567 206 V HA 0.387 4.506 4.120 -0.000 0.000 0.298 206 V C -0.533 175.515 176.094 -0.077 0.000 1.047 206 V CA -0.153 62.107 62.300 -0.067 0.000 0.880 206 V CB 1.372 33.160 31.823 -0.058 0.000 1.009 206 V HN 0.711 nan 8.190 nan 0.000 0.429 207 I N 2.750 123.285 120.570 -0.060 0.000 2.581 207 I HA 0.279 4.449 4.170 -0.000 0.000 0.288 207 I C 0.334 176.444 176.117 -0.013 0.000 1.047 207 I CA -0.227 61.046 61.300 -0.046 0.000 1.374 207 I CB 0.823 38.805 38.000 -0.031 0.000 1.423 207 I HN 0.570 nan 8.210 nan 0.000 0.549 208 D N 3.997 124.419 120.400 0.036 0.000 2.348 208 D HA 0.032 4.672 4.640 -0.000 0.000 0.253 208 D C 1.184 177.520 176.300 0.061 0.000 1.161 208 D CA -0.282 53.766 54.000 0.079 0.000 0.876 208 D CB 1.010 41.937 40.800 0.212 0.000 1.160 208 D HN 0.542 nan 8.370 nan 0.000 0.459 209 K N 3.061 123.462 120.400 0.001 0.000 2.059 209 K HA -0.255 4.065 4.320 -0.000 0.000 0.212 209 K C 0.815 177.378 176.600 -0.062 0.000 1.050 209 K CA 1.419 57.682 56.287 -0.040 0.000 0.927 209 K CB -0.175 32.297 32.500 -0.047 0.000 0.714 209 K HN 0.348 nan 8.250 nan 0.000 0.447 210 D N 0.587 120.928 120.400 -0.099 0.000 2.104 210 D HA -0.147 4.493 4.640 -0.000 0.000 0.194 210 D C 1.909 178.042 176.300 -0.279 0.000 0.994 210 D CA 1.275 55.135 54.000 -0.233 0.000 0.830 210 D CB -0.382 40.206 40.800 -0.353 0.000 0.959 210 D HN 0.242 nan 8.370 nan 0.000 0.452 211 F N 1.205 121.122 119.950 -0.056 0.000 2.259 211 F HA 0.023 4.550 4.527 -0.000 0.000 0.298 211 F C 2.466 178.237 175.800 -0.048 0.000 1.088 211 F CA 0.647 58.619 58.000 -0.046 0.000 1.358 211 F CB -0.445 38.532 39.000 -0.039 0.000 1.040 211 F HN -0.087 nan 8.300 nan 0.000 0.505 212 A N -0.802 122.075 122.820 0.095 0.000 1.897 212 A HA -0.108 4.211 4.320 -0.000 0.000 0.215 212 A C 2.366 179.939 177.584 -0.018 0.000 1.181 212 A CA 1.756 53.813 52.037 0.032 0.000 0.620 212 A CB -0.957 18.042 19.000 -0.002 0.000 0.821 212 A HN 0.262 nan 8.150 nan 0.000 0.443 213 S N -0.300 115.362 115.700 -0.064 0.000 2.382 213 S HA -0.149 4.321 4.470 -0.000 0.000 0.228 213 S C 1.972 176.486 174.600 -0.143 0.000 1.027 213 S CA 1.188 59.322 58.200 -0.110 0.000 0.991 213 S CB -0.266 62.848 63.200 -0.143 0.000 0.823 213 S HN 0.630 nan 8.310 nan 0.000 0.469 214 E N 1.614 121.735 120.200 -0.132 0.000 2.085 214 E HA -0.170 4.180 4.350 -0.000 0.000 0.194 214 E C 1.893 178.488 176.600 -0.007 0.000 0.994 214 E CA 1.080 57.409 56.400 -0.118 0.000 0.801 214 E CB -0.073 29.603 29.700 -0.040 0.000 0.743 214 E HN 0.175 nan 8.360 nan 0.000 0.453 215 K N 0.583 121.002 120.400 0.032 0.000 2.057 215 K HA -0.118 4.202 4.320 -0.000 0.000 0.206 215 K C 2.285 178.902 176.600 0.029 0.000 1.050 215 K CA 0.423 56.742 56.287 0.054 0.000 0.935 215 K CB -0.735 31.798 32.500 0.054 0.000 0.715 215 K HN 0.159 nan 8.250 nan 0.000 0.439 216 L N 1.232 122.450 121.223 -0.008 0.000 1.989 216 L HA -0.168 4.172 4.340 -0.000 0.000 0.211 216 L C 2.189 179.051 176.870 -0.014 0.000 1.071 216 L CA 2.282 57.112 54.840 -0.017 0.000 0.749 216 L CB -1.016 41.018 42.059 -0.042 0.000 0.890 216 L HN 0.172 nan 8.230 nan 0.000 0.431 217 A N -0.998 121.783 122.820 -0.065 0.000 1.948 217 A HA -0.282 4.038 4.320 -0.000 0.000 0.220 217 A C 2.145 179.812 177.584 0.138 0.000 1.177 217 A CA 2.134 54.133 52.037 -0.064 0.000 0.636 217 A CB -0.682 18.056 19.000 -0.438 0.000 0.815 217 A HN 0.672 nan 8.150 nan 0.000 0.449 218 E N -0.316 119.982 120.200 0.162 0.000 2.006 218 E HA -0.119 4.231 4.350 -0.000 0.000 0.192 218 E C 1.959 178.616 176.600 0.096 0.000 0.993 218 E CA 1.233 57.736 56.400 0.173 0.000 0.808 218 E CB -0.345 29.441 29.700 0.143 0.000 0.764 218 E HN 0.623 nan 8.360 nan 0.000 0.449 219 L N 0.738 121.999 121.223 0.062 0.000 2.261 219 L HA -0.147 4.193 4.340 -0.000 0.000 0.216 219 L C 2.280 179.168 176.870 0.031 0.000 1.114 219 L CA 0.475 55.337 54.840 0.037 0.000 0.777 219 L CB -0.171 41.902 42.059 0.024 0.000 0.910 219 L HN 0.035 nan 8.230 nan 0.000 0.440 220 V N -1.118 118.818 119.914 0.037 0.000 3.471 220 V HA -0.067 4.053 4.120 -0.000 0.000 0.258 220 V C 0.514 176.635 176.094 0.045 0.000 1.192 220 V CA 0.730 63.047 62.300 0.030 0.000 1.116 220 V CB -0.227 31.605 31.823 0.016 0.000 0.792 220 V HN 0.623 nan 8.190 nan 0.000 0.459 221 D N -0.033 120.411 120.400 0.072 0.000 2.716 221 D HA -0.155 4.485 4.640 -0.000 0.000 0.239 221 D C 0.258 176.617 176.300 0.098 0.000 1.125 221 D CA 0.636 54.687 54.000 0.084 0.000 0.681 221 D CB -0.841 39.988 40.800 0.048 0.000 1.070 221 D HN 0.612 nan 8.370 nan 0.000 0.432 222 A N 0.073 122.972 122.820 0.132 0.000 2.327 222 A HA 0.328 4.647 4.320 -0.000 0.000 0.255 222 A C 1.291 178.994 177.584 0.197 0.000 1.099 222 A CA 0.347 52.453 52.037 0.115 0.000 0.801 222 A CB 0.460 19.485 19.000 0.043 0.000 1.062 222 A HN 0.326 nan 8.150 nan 0.000 0.496 223 D N -0.378 120.103 120.400 0.134 0.000 2.301 223 D HA 0.317 4.957 4.640 -0.000 0.000 0.206 223 D C 0.449 176.873 176.300 0.206 0.000 0.979 223 D CA 1.565 55.645 54.000 0.133 0.000 0.874 223 D CB 0.308 41.140 40.800 0.054 0.000 0.968 223 D HN 0.666 nan 8.370 nan 0.000 0.510 224 A N 0.565 123.480 122.820 0.157 0.000 2.520 224 A HA 0.528 4.848 4.320 -0.000 0.000 0.298 224 A C -1.721 175.798 177.584 -0.108 0.000 1.051 224 A CA -0.603 51.514 52.037 0.133 0.000 0.690 224 A CB 1.731 20.742 19.000 0.019 0.000 1.281 224 A HN 0.057 nan 8.150 nan 0.000 0.402 225 L N 2.650 123.729 121.223 -0.240 0.000 2.287 225 L HA 0.698 5.038 4.340 -0.000 0.000 0.287 225 L C -0.984 175.757 176.870 -0.216 0.000 1.022 225 L CA -0.301 54.262 54.840 -0.462 0.000 0.814 225 L CB 1.602 43.134 42.059 -0.878 0.000 1.217 225 L HN 0.433 nan 8.230 nan 0.000 0.420 226 V N 6.631 126.435 119.914 -0.183 0.000 2.347 226 V HA 0.437 4.557 4.120 -0.000 0.000 0.280 226 V C -0.018 175.999 176.094 -0.129 0.000 1.021 226 V CA -0.556 61.669 62.300 -0.126 0.000 0.847 226 V CB 1.297 33.062 31.823 -0.097 0.000 0.990 226 V HN 0.490 nan 8.190 nan 0.000 0.444 227 I N 6.164 126.663 120.570 -0.119 0.000 2.339 227 I HA 0.405 4.575 4.170 -0.000 0.000 0.290 227 I C 0.051 176.113 176.117 -0.092 0.000 0.994 227 I CA -0.372 60.857 61.300 -0.119 0.000 1.191 227 I CB 1.485 39.406 38.000 -0.132 0.000 1.343 227 I HN 0.399 nan 8.210 nan 0.000 0.458 228 L N 6.030 127.206 121.223 -0.079 0.000 2.375 228 L HA 0.536 4.876 4.340 -0.000 0.000 0.271 228 L C 0.315 177.153 176.870 -0.054 0.000 1.107 228 L CA -0.033 54.768 54.840 -0.066 0.000 0.806 228 L CB 1.325 43.354 42.059 -0.050 0.000 1.146 228 L HN 0.609 nan 8.230 nan 0.000 0.447 229 T N 0.228 114.750 114.554 -0.053 0.000 2.883 229 T HA 0.265 4.615 4.350 -0.000 0.000 0.301 229 T C 0.811 175.489 174.700 -0.036 0.000 1.158 229 T CA -0.099 61.981 62.100 -0.034 0.000 1.007 229 T CB 1.824 70.678 68.868 -0.025 0.000 1.186 229 T HN 0.733 nan 8.240 nan 0.000 0.499 230 G N 0.605 109.395 108.800 -0.016 0.000 2.394 230 G HA2 0.135 4.095 3.960 -0.000 0.000 0.215 230 G HA3 0.135 4.095 3.960 -0.000 0.000 0.215 230 G C 0.579 175.467 174.900 -0.020 0.000 1.165 230 G CA 0.977 46.068 45.100 -0.016 0.000 0.784 230 G HN 0.834 nan 8.290 nan 0.000 0.535 231 V N 0.075 119.988 119.914 -0.001 0.000 2.483 231 V HA 0.473 4.593 4.120 -0.000 0.000 0.295 231 V C -0.717 175.369 176.094 -0.012 0.000 1.035 231 V CA -1.581 60.725 62.300 0.009 0.000 0.896 231 V CB 1.636 33.492 31.823 0.057 0.000 0.986 231 V HN 0.296 nan 8.190 nan 0.000 0.447 232 D N 2.930 123.302 120.400 -0.046 0.000 2.389 232 D HA 0.281 4.920 4.640 -0.000 0.000 0.247 232 D C -0.550 175.735 176.300 -0.025 0.000 1.128 232 D CA 0.126 54.041 54.000 -0.143 0.000 0.884 232 D CB 0.497 41.149 40.800 -0.246 0.000 1.194 232 D HN 0.777 nan 8.370 nan 0.000 0.441 233 Y N -1.529 118.761 120.300 -0.017 0.000 2.545 233 Y HA -0.211 4.339 4.550 -0.000 0.000 0.022 233 Y C -0.411 175.489 175.900 -0.000 0.000 1.744 233 Y CA -0.556 57.536 58.100 -0.014 0.000 1.392 233 Y CB -0.728 37.720 38.460 -0.020 0.000 2.040 233 Y HN 0.371 nan 8.280 nan 0.000 0.260 234 V N 3.530 123.562 119.914 0.197 0.000 2.389 234 V HA 0.293 4.413 4.120 -0.000 0.000 0.264 234 V C 0.125 176.272 176.094 0.087 0.000 1.049 234 V CA -0.444 61.937 62.300 0.135 0.000 0.932 234 V CB 0.864 32.769 31.823 0.136 0.000 1.011 234 V HN 0.771 nan 8.190 nan 0.000 0.475 235 C N 7.272 126.622 119.300 0.084 0.000 2.281 235 C HA 0.577 5.036 4.460 -0.000 0.000 0.323 235 C C 0.378 175.385 174.990 0.028 0.000 1.270 235 C CA -1.003 58.030 59.018 0.025 0.000 1.559 235 C CB -0.324 27.431 27.740 0.026 0.000 2.239 235 C HN 0.828 nan 8.230 nan 0.000 0.488 236 I N 0.973 121.517 120.570 -0.044 0.000 2.499 236 I HA 0.542 4.711 4.170 -0.000 0.000 0.296 236 I C -0.103 176.017 176.117 0.005 0.000 0.992 236 I CA -0.226 61.042 61.300 -0.052 0.000 1.297 236 I CB 0.499 38.403 38.000 -0.159 0.000 1.410 236 I HN 0.744 nan 8.210 nan 0.000 0.507 237 N N 3.029 121.749 118.700 0.034 0.000 2.726 237 N HA -0.263 4.477 4.740 -0.000 0.000 0.253 237 N C 0.064 175.612 175.510 0.064 0.000 1.059 237 N CA 0.828 53.904 53.050 0.043 0.000 0.701 237 N CB -1.649 36.858 38.487 0.033 0.000 0.899 237 N HN 0.842 nan 8.380 nan 0.000 0.548 238 Y N 0.425 120.713 120.300 -0.020 0.000 1.520 238 Y HA -0.364 4.185 4.550 -0.000 0.000 0.138 238 Y C 2.280 178.172 175.900 -0.013 0.000 0.811 238 Y CA 2.744 60.836 58.100 -0.013 0.000 0.680 238 Y CB -0.890 37.564 38.460 -0.009 0.000 0.665 238 Y HN 0.369 nan 8.280 nan 0.000 0.684 239 G N 0.484 109.352 108.800 0.114 0.000 2.679 239 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.212 239 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.212 239 G C 0.341 175.231 174.900 -0.017 0.000 1.137 239 G CA 0.094 45.188 45.100 -0.010 0.000 0.787 239 G HN 0.316 nan 8.290 nan 0.000 0.534 240 K N 0.953 121.357 120.400 0.006 0.000 2.258 240 K HA 0.177 4.497 4.320 -0.000 0.000 0.264 240 K C -1.991 174.593 176.600 -0.027 0.000 1.007 240 K CA -1.352 54.933 56.287 -0.003 0.000 0.941 240 K CB 0.833 33.338 32.500 0.008 0.000 0.966 240 K HN -0.090 nan 8.250 nan 0.000 0.480 241 P HA 0.008 nan 4.420 nan 0.000 0.249 241 P C -0.958 176.329 177.300 -0.022 0.000 1.686 241 P CA 0.567 63.651 63.100 -0.027 0.000 0.873 241 P CB 0.119 31.808 31.700 -0.018 0.000 1.828 242 D N -1.173 119.212 120.400 -0.024 0.000 2.497 242 D HA -0.016 4.624 4.640 -0.000 0.000 0.256 242 D C 0.329 176.609 176.300 -0.034 0.000 1.273 242 D CA -0.090 53.902 54.000 -0.014 0.000 0.812 242 D CB 0.526 41.337 40.800 0.017 0.000 1.190 242 D HN 0.316 nan 8.370 nan 0.000 0.524 243 E N 2.775 122.941 120.200 -0.056 0.000 2.175 243 E HA -0.052 4.298 4.350 -0.000 0.000 0.247 243 E C -0.140 176.405 176.600 -0.091 0.000 1.259 243 E CA 0.399 56.751 56.400 -0.080 0.000 0.969 243 E CB 0.097 29.718 29.700 -0.132 0.000 1.051 243 E HN -0.004 nan 8.360 nan 0.000 0.448 244 K N 4.017 124.358 120.400 -0.098 0.000 2.182 244 K HA 0.172 4.492 4.320 -0.000 0.000 0.262 244 K C -0.705 175.807 176.600 -0.146 0.000 0.957 244 K CA -0.636 55.579 56.287 -0.120 0.000 0.842 244 K CB 1.098 33.528 32.500 -0.116 0.000 1.099 244 K HN 0.420 nan 8.250 nan 0.000 0.438 245 Q N 4.662 124.353 119.800 -0.182 0.000 2.406 245 Q HA 0.135 4.475 4.340 -0.000 0.000 0.242 245 Q C 0.906 176.748 176.000 -0.263 0.000 1.036 245 Q CA -0.213 55.441 55.803 -0.248 0.000 0.904 245 Q CB 1.002 29.480 28.738 -0.434 0.000 1.244 245 Q HN 0.685 nan 8.270 nan 0.000 0.478 246 L N 1.630 122.755 121.223 -0.163 0.000 2.051 246 L HA -0.361 3.979 4.340 -0.000 0.000 0.214 246 L C 1.627 178.460 176.870 -0.061 0.000 1.076 246 L CA 1.945 56.714 54.840 -0.118 0.000 0.758 246 L CB -1.175 40.830 42.059 -0.091 0.000 0.890 246 L HN 1.086 nan 8.230 nan 0.000 0.433 247 T N -3.765 110.783 114.554 -0.011 0.000 13.880 247 T HA -0.424 3.926 4.350 -0.000 0.000 0.419 247 T C 0.467 175.249 174.700 0.137 0.000 1.441 247 T CA 1.188 63.362 62.100 0.123 0.000 2.341 247 T CB -1.178 67.665 68.868 -0.042 0.000 2.774 247 T HN 0.401 nan 8.240 nan 0.000 0.406 248 N N 2.517 121.264 118.700 0.078 0.000 2.434 248 N HA 0.522 5.262 4.740 -0.000 0.000 0.272 248 N C -0.198 175.351 175.510 0.065 0.000 1.040 248 N CA 0.102 53.194 53.050 0.069 0.000 0.956 248 N CB 1.425 39.944 38.487 0.053 0.000 1.108 248 N HN 0.934 nan 8.380 nan 0.000 0.481 249 V N 0.220 120.175 119.914 0.069 0.000 3.167 249 V HA 0.681 4.801 4.120 -0.000 0.000 0.310 249 V C -0.170 175.964 176.094 0.066 0.000 1.207 249 V CA -0.700 61.649 62.300 0.083 0.000 1.059 249 V CB 1.647 33.534 31.823 0.107 0.000 1.079 249 V HN 0.460 nan 8.190 nan 0.000 0.446 250 T N 0.249 114.847 114.554 0.074 0.000 2.876 250 T HA 0.490 4.840 4.350 -0.000 0.000 0.289 250 T C 0.900 175.632 174.700 0.053 0.000 1.014 250 T CA -0.137 61.991 62.100 0.048 0.000 0.986 250 T CB 1.853 70.740 68.868 0.033 0.000 1.021 250 T HN 0.629 nan 8.240 nan 0.000 0.458 251 V N 2.158 122.092 119.914 0.034 0.000 2.278 251 V HA -0.266 3.854 4.120 -0.000 0.000 0.251 251 V C 2.777 178.892 176.094 0.034 0.000 1.062 251 V CA 2.642 64.961 62.300 0.032 0.000 1.038 251 V CB -1.064 30.768 31.823 0.014 0.000 0.646 251 V HN 1.075 nan 8.190 nan 0.000 0.447 252 A N -0.643 122.187 122.820 0.017 0.000 1.948 252 A HA -0.285 4.035 4.320 -0.000 0.000 0.220 252 A C 2.159 179.736 177.584 -0.013 0.000 1.177 252 A CA 2.131 54.169 52.037 0.001 0.000 0.636 252 A CB -0.480 18.514 19.000 -0.009 0.000 0.815 252 A HN 0.693 nan 8.150 nan 0.000 0.449 253 E N -0.195 120.009 120.200 0.007 0.000 2.047 253 E HA -0.121 4.229 4.350 -0.000 0.000 0.191 253 E C 1.988 178.630 176.600 0.069 0.000 0.987 253 E CA 1.105 57.491 56.400 -0.022 0.000 0.799 253 E CB -0.318 29.446 29.700 0.107 0.000 0.752 253 E HN 0.627 nan 8.360 nan 0.000 0.449 254 L N 1.319 122.663 121.223 0.201 0.000 2.042 254 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 254 L C 2.476 179.480 176.870 0.223 0.000 1.076 254 L CA 1.001 56.013 54.840 0.286 0.000 0.749 254 L CB -0.450 41.694 42.059 0.142 0.000 0.893 254 L HN 0.121 nan 8.230 nan 0.000 0.432 255 E N -0.051 120.215 120.200 0.109 0.000 2.110 255 E HA -0.260 4.090 4.350 -0.000 0.000 0.193 255 E C 1.965 178.611 176.600 0.077 0.000 0.988 255 E CA 1.228 57.681 56.400 0.088 0.000 0.804 255 E CB -0.026 29.701 29.700 0.045 0.000 0.745 255 E HN 0.438 nan 8.360 nan 0.000 0.458 256 E N 0.399 120.591 120.200 -0.014 0.000 2.031 256 E HA -0.186 4.163 4.350 -0.000 0.000 0.193 256 E C 1.864 178.427 176.600 -0.062 0.000 0.994 256 E CA 1.247 57.580 56.400 -0.112 0.000 0.800 256 E CB -0.408 29.109 29.700 -0.305 0.000 0.752 256 E HN 0.263 nan 8.360 nan 0.000 0.447 257 Y N 0.990 121.324 120.300 0.056 0.000 2.224 257 Y HA -0.118 4.432 4.550 -0.000 0.000 0.289 257 Y C 2.385 178.411 175.900 0.210 0.000 1.146 257 Y CA 1.671 59.755 58.100 -0.027 0.000 1.182 257 Y CB -0.517 37.916 38.460 -0.044 0.000 0.983 257 Y HN 0.079 nan 8.280 nan 0.000 0.524 258 K N 0.574 121.296 120.400 0.536 0.000 2.002 258 K HA -0.304 4.015 4.320 -0.000 0.000 0.209 258 K C 2.239 179.036 176.600 0.328 0.000 1.048 258 K CA 1.853 58.473 56.287 0.554 0.000 0.930 258 K CB -0.338 32.382 32.500 0.367 0.000 0.714 258 K HN 0.363 nan 8.250 nan 0.000 0.438 259 Q N -0.110 119.818 119.800 0.215 0.000 2.217 259 Q HA -0.145 4.194 4.340 -0.000 0.000 0.209 259 Q C 0.561 176.644 176.000 0.138 0.000 0.988 259 Q CA 1.592 57.479 55.803 0.140 0.000 0.878 259 Q CB -0.167 28.624 28.738 0.088 0.000 0.909 259 Q HN 0.428 nan 8.270 nan 0.000 0.424 260 A N 0.041 122.982 122.820 0.202 0.000 3.105 260 A HA 0.408 4.728 4.320 -0.000 0.000 0.272 260 A C 0.818 178.433 177.584 0.052 0.000 1.466 260 A CA 0.299 52.435 52.037 0.165 0.000 1.101 260 A CB -0.888 18.273 19.000 0.270 0.000 1.065 260 A HN 0.471 nan 8.150 nan 0.000 0.643 261 G N -0.025 108.811 108.800 0.059 0.000 2.441 261 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.298 261 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.298 261 G C 0.372 175.181 174.900 -0.153 0.000 0.949 261 G CA 1.159 46.252 45.100 -0.011 0.000 1.072 261 G HN 0.860 nan 8.290 nan 0.000 0.512 262 H N -1.685 117.278 119.070 -0.177 0.000 2.539 262 H HA 0.407 4.963 4.556 -0.000 0.000 0.267 262 H C 0.313 175.151 175.328 -0.816 0.000 0.982 262 H CA 0.604 56.344 56.048 -0.514 0.000 1.146 262 H CB 0.219 29.558 29.762 -0.705 0.000 1.382 262 H HN 0.464 nan 8.280 nan 0.000 0.577 263 F N -0.475 119.551 119.950 0.126 0.000 2.576 263 F HA 0.596 5.123 4.527 -0.000 0.000 0.313 263 F C -0.140 175.690 175.800 0.051 0.000 1.078 263 F CA -1.557 56.494 58.000 0.085 0.000 0.921 263 F CB 1.300 40.353 39.000 0.088 0.000 1.232 263 F HN -0.148 nan 8.300 nan 0.000 0.459 264 A N 2.677 125.625 122.820 0.214 0.000 2.328 264 A HA 0.560 4.880 4.320 -0.000 0.000 0.284 264 A C -2.010 175.646 177.584 0.120 0.000 1.160 264 A CA -1.440 50.669 52.037 0.119 0.000 0.818 264 A CB 0.318 19.362 19.000 0.073 0.000 1.087 264 A HN 0.622 nan 8.150 nan 0.000 0.504 265 P HA -0.086 nan 4.420 nan 0.000 0.229 265 P C 1.448 178.780 177.300 0.054 0.000 1.150 265 P CA 1.522 64.664 63.100 0.070 0.000 0.765 265 P CB 0.275 32.004 31.700 0.049 0.000 0.783 266 G N 0.030 108.859 108.800 0.049 0.000 2.662 266 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.215 266 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.215 266 G C 1.569 176.494 174.900 0.041 0.000 1.310 266 G CA 1.308 46.429 45.100 0.036 0.000 0.849 266 G HN 0.371 nan 8.290 nan 0.000 0.568 267 S N -1.066 114.660 115.700 0.044 0.000 2.620 267 S HA 0.160 4.630 4.470 -0.000 0.000 0.234 267 S C 2.329 176.946 174.600 0.028 0.000 1.064 267 S CA 0.560 58.779 58.200 0.033 0.000 0.920 267 S CB -0.222 62.995 63.200 0.028 0.000 0.826 267 S HN 0.051 nan 8.310 nan 0.000 0.557 268 M N 1.603 121.237 119.600 0.056 0.000 2.108 268 M HA 0.049 4.529 4.480 -0.000 0.000 0.261 268 M C 2.203 178.479 176.300 -0.040 0.000 1.066 268 M CA 1.127 56.457 55.300 0.051 0.000 1.107 268 M CB -1.540 31.181 32.600 0.202 0.000 1.356 268 M HN 0.403 nan 8.290 nan 0.000 0.406 269 L N 0.771 122.009 121.223 0.025 0.000 1.990 269 L HA -0.125 4.214 4.340 -0.000 0.000 0.213 269 L C -0.793 176.066 176.870 -0.019 0.000 1.072 269 L CA 2.420 57.252 54.840 -0.013 0.000 0.755 269 L CB -2.075 40.032 42.059 0.081 0.000 0.889 269 L HN 0.105 nan 8.230 nan 0.000 0.432 270 P HA -0.167 nan 4.420 nan 0.000 0.216 270 P C 1.282 178.494 177.300 -0.147 0.000 1.150 270 P CA 1.421 64.586 63.100 0.108 0.000 0.837 270 P CB -0.074 31.725 31.700 0.164 0.000 0.786 271 K N -0.521 119.787 120.400 -0.152 0.000 2.009 271 K HA -0.105 4.215 4.320 -0.000 0.000 0.210 271 K C 2.000 178.471 176.600 -0.215 0.000 1.049 271 K CA 1.298 57.464 56.287 -0.201 0.000 0.929 271 K CB -1.359 31.058 32.500 -0.138 0.000 0.714 271 K HN 0.155 nan 8.250 nan 0.000 0.440 272 I N 1.980 122.410 120.570 -0.234 0.000 2.163 272 I HA -0.229 3.941 4.170 -0.000 0.000 0.243 272 I C 2.223 178.256 176.117 -0.141 0.000 1.085 272 I CA 1.420 62.567 61.300 -0.255 0.000 1.347 272 I CB -1.230 36.467 38.000 -0.504 0.000 1.044 272 I HN 0.288 nan 8.210 nan 0.000 0.408 273 E N 1.091 121.246 120.200 -0.076 0.000 2.058 273 E HA -0.217 4.133 4.350 -0.000 0.000 0.194 273 E C 2.337 178.963 176.600 0.043 0.000 0.997 273 E CA 1.563 57.998 56.400 0.059 0.000 0.801 273 E CB -0.211 29.637 29.700 0.247 0.000 0.746 273 E HN 0.513 nan 8.360 nan 0.000 0.450 274 A N 1.638 124.334 122.820 -0.206 0.000 1.883 274 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 274 A C 2.426 179.946 177.584 -0.108 0.000 1.186 274 A CA 1.873 53.692 52.037 -0.363 0.000 0.624 274 A CB -0.769 17.734 19.000 -0.829 0.000 0.822 274 A HN 0.304 nan 8.150 nan 0.000 0.444 275 A N 0.065 122.824 122.820 -0.102 0.000 1.865 275 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 275 A C 2.153 179.776 177.584 0.064 0.000 1.191 275 A CA 1.662 53.696 52.037 -0.004 0.000 0.623 275 A CB -0.729 18.247 19.000 -0.040 0.000 0.826 275 A HN 0.502 nan 8.150 nan 0.000 0.444 276 I N -0.666 119.919 120.570 0.026 0.000 2.163 276 I HA -0.346 3.824 4.170 -0.000 0.000 0.243 276 I C 2.877 179.028 176.117 0.057 0.000 1.085 276 I CA 2.013 63.334 61.300 0.036 0.000 1.347 276 I CB -0.439 37.576 38.000 0.026 0.000 1.044 276 I HN 0.557 nan 8.210 nan 0.000 0.408 277 Q N 0.450 120.305 119.800 0.090 0.000 2.096 277 Q HA -0.272 4.068 4.340 -0.000 0.000 0.204 277 Q C 2.275 178.353 176.000 0.129 0.000 0.982 277 Q CA 1.993 57.864 55.803 0.113 0.000 0.850 277 Q CB -0.172 28.669 28.738 0.170 0.000 0.901 277 Q HN 0.453 nan 8.270 nan 0.000 0.422 278 F N 0.371 120.319 119.950 -0.004 0.000 2.075 278 F HA -0.184 4.343 4.527 -0.000 0.000 0.297 278 F C 1.927 177.721 175.800 -0.010 0.000 1.113 278 F CA 1.410 59.403 58.000 -0.012 0.000 1.218 278 F CB -0.606 38.373 39.000 -0.034 0.000 0.984 278 F HN -0.089 nan 8.300 nan 0.000 0.472 279 V N 0.537 120.343 119.914 -0.180 0.000 2.392 279 V HA -0.292 3.828 4.120 -0.000 0.000 0.249 279 V C 2.051 178.019 176.094 -0.211 0.000 1.059 279 V CA 2.262 64.397 62.300 -0.274 0.000 1.051 279 V CB -0.888 30.881 31.823 -0.090 0.000 0.658 279 V HN 0.362 nan 8.190 nan 0.000 0.455 280 E N 0.547 120.682 120.200 -0.110 0.000 2.482 280 E HA -0.085 4.265 4.350 -0.000 0.000 0.196 280 E C 2.237 178.789 176.600 -0.080 0.000 1.047 280 E CA 0.947 57.304 56.400 -0.073 0.000 0.869 280 E CB -0.053 29.633 29.700 -0.024 0.000 0.836 280 E HN 0.804 nan 8.360 nan 0.000 0.520 281 S N -0.074 115.554 115.700 -0.120 0.000 2.395 281 S HA -0.021 4.449 4.470 -0.000 0.000 0.225 281 S C 1.015 175.551 174.600 -0.108 0.000 1.027 281 S CA 0.354 58.503 58.200 -0.085 0.000 0.965 281 S CB 0.293 63.467 63.200 -0.045 0.000 0.812 281 S HN -0.026 nan 8.310 nan 0.000 0.482 282 Q N 0.278 119.966 119.800 -0.185 0.000 2.421 282 Q HA 0.412 4.752 4.340 -0.000 0.000 0.280 282 Q C -2.200 173.709 176.000 -0.152 0.000 1.085 282 Q CA -2.111 53.604 55.803 -0.148 0.000 0.807 282 Q CB 2.064 30.713 28.738 -0.148 0.000 1.405 282 Q HN 0.074 nan 8.270 nan 0.000 0.419 283 P HA -0.170 nan 4.420 nan 0.000 0.213 283 P C 0.007 177.255 177.300 -0.087 0.000 1.170 283 P CA 1.430 64.482 63.100 -0.079 0.000 0.902 283 P CB 0.317 31.986 31.700 -0.052 0.000 0.789 284 N N 0.895 119.545 118.700 -0.082 0.000 3.271 284 N HA 0.134 4.874 4.740 -0.000 0.000 0.303 284 N C 0.072 175.526 175.510 -0.093 0.000 1.415 284 N CA 0.161 53.170 53.050 -0.069 0.000 1.159 284 N CB 0.390 38.854 38.487 -0.038 0.000 1.432 284 N HN 0.218 nan 8.380 nan 0.000 0.521 285 K N 0.869 121.171 120.400 -0.163 0.000 2.350 285 K HA 0.447 4.766 4.320 -0.000 0.000 0.241 285 K C 0.185 176.696 176.600 -0.148 0.000 0.994 285 K CA -0.552 55.593 56.287 -0.237 0.000 0.839 285 K CB 2.435 34.527 32.500 -0.680 0.000 1.244 285 K HN 0.334 nan 8.250 nan 0.000 0.443 286 Q N -0.812 118.995 119.800 0.012 0.000 2.418 286 Q HA 0.800 5.140 4.340 -0.000 0.000 0.282 286 Q C -1.579 174.579 176.000 0.263 0.000 1.044 286 Q CA -1.227 54.630 55.803 0.090 0.000 0.813 286 Q CB 2.113 30.884 28.738 0.054 0.000 1.428 286 Q HN 0.507 nan 8.270 nan 0.000 0.402 287 A N 2.373 125.304 122.820 0.184 0.000 2.350 287 A HA 0.838 5.158 4.320 -0.000 0.000 0.324 287 A C -0.966 176.645 177.584 0.045 0.000 1.118 287 A CA -0.834 51.293 52.037 0.150 0.000 0.783 287 A CB 0.999 20.093 19.000 0.155 0.000 1.236 287 A HN 0.695 nan 8.150 nan 0.000 0.457 288 I N 1.792 122.359 120.570 -0.006 0.000 2.545 288 I HA 0.460 4.630 4.170 -0.000 0.000 0.292 288 I C -0.961 175.122 176.117 -0.057 0.000 1.040 288 I CA -0.366 60.915 61.300 -0.031 0.000 1.068 288 I CB 2.070 40.042 38.000 -0.046 0.000 1.251 288 I HN 0.479 nan 8.210 nan 0.000 0.424 289 I N 4.726 125.263 120.570 -0.056 0.000 2.439 289 I HA 0.513 4.683 4.170 -0.000 0.000 0.283 289 I C -0.253 175.812 176.117 -0.086 0.000 1.023 289 I CA -0.090 61.170 61.300 -0.066 0.000 1.100 289 I CB 1.971 39.942 38.000 -0.048 0.000 1.238 289 I HN 0.604 nan 8.210 nan 0.000 0.445 290 T N 2.748 117.240 114.554 -0.103 0.000 2.658 290 T HA 0.344 4.694 4.350 -0.000 0.000 0.305 290 T C -0.940 173.684 174.700 -0.127 0.000 1.551 290 T CA -0.360 61.656 62.100 -0.140 0.000 0.985 290 T CB 1.551 70.301 68.868 -0.196 0.000 1.731 290 T HN 0.396 nan 8.240 nan 0.000 0.486 291 S N 1.513 117.122 115.700 -0.152 0.000 2.580 291 S HA 0.297 4.767 4.470 -0.000 0.000 0.274 291 S C 1.191 175.670 174.600 -0.202 0.000 1.329 291 S CA -0.609 57.498 58.200 -0.156 0.000 1.036 291 S CB 1.169 64.269 63.200 -0.167 0.000 0.919 291 S HN 0.618 nan 8.310 nan 0.000 0.515 292 L N 2.484 123.579 121.223 -0.214 0.000 2.083 292 L HA -0.043 4.297 4.340 -0.000 0.000 0.209 292 L C 2.212 178.737 176.870 -0.574 0.000 1.083 292 L CA 1.819 56.503 54.840 -0.261 0.000 0.752 292 L CB -0.804 41.163 42.059 -0.154 0.000 0.899 292 L HN 0.914 nan 8.230 nan 0.000 0.433 293 E N -0.830 118.928 120.200 -0.737 0.000 2.153 293 E HA -0.296 4.054 4.350 -0.000 0.000 0.194 293 E C 1.940 178.218 176.600 -0.536 0.000 0.988 293 E CA 1.377 57.166 56.400 -1.018 0.000 0.811 293 E CB -0.105 29.262 29.700 -0.556 0.000 0.746 293 E HN 0.665 nan 8.360 nan 0.000 0.466 294 N N -0.300 118.194 118.700 -0.343 0.000 2.188 294 N HA -0.090 4.650 4.740 -0.000 0.000 0.184 294 N C 1.822 177.219 175.510 -0.189 0.000 1.018 294 N CA 0.726 53.637 53.050 -0.231 0.000 0.858 294 N CB 0.042 38.399 38.487 -0.217 0.000 0.989 294 N HN 0.143 nan 8.380 nan 0.000 0.426 295 L N -0.602 120.511 121.223 -0.184 0.000 2.093 295 L HA -0.002 4.338 4.340 -0.000 0.000 0.208 295 L C 2.340 179.186 176.870 -0.041 0.000 1.085 295 L CA 1.082 55.879 54.840 -0.073 0.000 0.755 295 L CB -0.726 41.307 42.059 -0.043 0.000 0.904 295 L HN 0.306 nan 8.230 nan 0.000 0.435 296 G N -1.065 107.643 108.800 -0.153 0.000 2.501 296 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.220 296 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.220 296 G C 1.574 176.091 174.900 -0.638 0.000 1.114 296 G CA 1.025 46.039 45.100 -0.143 0.000 0.757 296 G HN 0.381 nan 8.290 nan 0.000 0.559 297 S N -0.555 114.939 115.700 -0.345 0.000 2.431 297 S HA 0.333 4.803 4.470 -0.000 0.000 0.210 297 S C 0.682 175.262 174.600 -0.033 0.000 1.013 297 S CA 0.071 58.125 58.200 -0.243 0.000 0.920 297 S CB 0.021 63.152 63.200 -0.115 0.000 0.882 297 S HN 0.217 nan 8.310 nan 0.000 0.567 298 M N 0.734 120.347 119.600 0.021 0.000 7.119 298 M HA -0.216 4.264 4.480 -0.000 0.000 0.157 298 M C 0.448 176.806 176.300 0.098 0.000 0.628 298 M CA 1.108 56.471 55.300 0.105 0.000 1.296 298 M CB -1.404 31.334 32.600 0.229 0.000 0.551 298 M HN 0.745 nan 8.290 nan 0.000 0.190 299 S N 0.347 116.093 115.700 0.077 0.000 7.335 299 S HA 0.161 4.631 4.470 -0.000 0.000 0.048 299 S C 0.233 174.865 174.600 0.052 0.000 1.531 299 S CA 0.027 58.265 58.200 0.063 0.000 0.940 299 S CB -0.026 63.204 63.200 0.050 0.000 0.910 299 S HN 1.844 nan 8.310 nan 0.000 0.541 300 G N 2.330 111.154 108.800 0.041 0.000 2.788 300 G HA2 0.591 4.550 3.960 -0.000 0.000 0.327 300 G HA3 0.591 4.550 3.960 -0.000 0.000 0.327 300 G C -1.243 173.674 174.900 0.027 0.000 1.249 300 G CA -0.198 44.926 45.100 0.041 0.000 1.063 300 G HN 0.329 nan 8.290 nan 0.000 0.497 301 D N 1.006 121.410 120.400 0.006 0.000 2.371 301 D HA 0.196 4.836 4.640 -0.000 0.000 0.242 301 D C 0.834 177.093 176.300 -0.069 0.000 1.218 301 D CA -0.066 53.905 54.000 -0.048 0.000 0.945 301 D CB 1.011 41.778 40.800 -0.056 0.000 1.137 301 D HN 0.388 nan 8.370 nan 0.000 0.464 302 E N 0.764 120.828 120.200 -0.226 0.000 2.374 302 E HA 0.151 4.501 4.350 -0.000 0.000 0.260 302 E C 0.395 176.939 176.600 -0.094 0.000 1.101 302 E CA -0.599 55.592 56.400 -0.350 0.000 0.907 302 E CB 0.528 29.643 29.700 -0.975 0.000 1.014 302 E HN 0.261 nan 8.360 nan 0.000 0.427 303 I N 0.487 121.101 120.570 0.073 0.000 3.588 303 I HA -0.237 3.933 4.170 -0.000 0.000 0.126 303 I C -0.606 175.534 176.117 0.040 0.000 0.989 303 I CA 0.634 61.986 61.300 0.087 0.000 2.745 303 I CB -1.782 36.255 38.000 0.061 0.000 1.196 303 I HN 0.238 nan 8.210 nan 0.000 0.343 304 V N 5.840 125.787 119.914 0.056 0.000 2.313 304 V HA 0.578 4.698 4.120 -0.000 0.000 0.278 304 V C 1.092 177.213 176.094 0.045 0.000 1.017 304 V CA -0.345 61.979 62.300 0.041 0.000 0.823 304 V CB 1.560 33.406 31.823 0.039 0.000 1.010 304 V HN 0.832 nan 8.190 nan 0.000 0.443 305 G N 3.572 112.397 108.800 0.041 0.000 2.355 305 G HA2 0.615 4.575 3.960 -0.000 0.000 0.276 305 G HA3 0.615 4.575 3.960 -0.000 0.000 0.276 305 G C 0.011 174.930 174.900 0.032 0.000 1.198 305 G CA 0.125 45.250 45.100 0.041 0.000 0.876 305 G HN 0.779 nan 8.290 nan 0.000 0.478 306 T N -1.990 112.578 114.554 0.023 0.000 2.792 306 T HA 0.719 5.069 4.350 -0.000 0.000 0.303 306 T C -0.850 173.849 174.700 -0.002 0.000 1.310 306 T CA -0.557 61.545 62.100 0.003 0.000 1.007 306 T CB 1.912 70.783 68.868 0.005 0.000 1.335 306 T HN 1.624 nan 8.240 nan 0.000 0.504 307 V N -1.683 118.221 119.914 -0.017 0.000 2.812 307 V HA 0.828 4.948 4.120 -0.000 0.000 0.280 307 V C -0.740 175.337 176.094 -0.028 0.000 1.324 307 V CA -0.655 61.634 62.300 -0.018 0.000 0.933 307 V CB 0.241 32.053 31.823 -0.019 0.000 1.091 307 V HN 1.317 nan 8.190 nan 0.000 0.455 308 V N 0.000 119.902 119.914 -0.020 0.000 2.409 308 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 308 V CA 0.000 62.286 62.300 -0.023 0.000 1.235 308 V CB 0.000 31.807 31.823 -0.026 0.000 1.184 308 V HN 0.000 nan 8.190 nan 0.000 0.556