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_C 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 -0.001 0.000 0.244 2 G C 0.000 174.983 174.900 0.138 0.000 0.946 2 G CA 0.000 45.175 45.100 0.124 0.000 0.502 3 K N 1.056 121.568 120.400 0.187 0.000 2.448 3 K HA 0.192 4.511 4.320 -0.001 0.000 0.278 3 K C -0.230 176.383 176.600 0.022 0.000 1.009 3 K CA 0.410 56.722 56.287 0.042 0.000 0.995 3 K CB 0.607 33.039 32.500 -0.113 0.000 0.917 3 K HN 0.216 nan 8.250 nan 0.000 0.481 4 K N 3.857 124.266 120.400 0.015 0.000 2.285 4 K HA 0.222 4.542 4.320 -0.001 0.000 0.286 4 K C -0.285 176.302 176.600 -0.022 0.000 1.072 4 K CA 0.039 56.332 56.287 0.011 0.000 0.913 4 K CB 0.766 33.280 32.500 0.023 0.000 1.067 4 K HN 0.361 nan 8.250 nan 0.000 0.479 5 M N 2.807 122.383 119.600 -0.041 0.000 2.321 5 M HA 0.273 4.753 4.480 -0.001 0.000 0.315 5 M C -0.702 175.551 176.300 -0.078 0.000 1.052 5 M CA -1.076 54.177 55.300 -0.078 0.000 0.936 5 M CB 2.169 34.708 32.600 -0.102 0.000 1.639 5 M HN 0.110 nan 8.290 nan 0.000 0.433 6 V N 4.460 124.297 119.914 -0.128 0.000 2.348 6 V HA 0.318 4.437 4.120 -0.001 0.000 0.270 6 V C -0.220 175.795 176.094 -0.132 0.000 1.037 6 V CA -0.650 61.570 62.300 -0.133 0.000 0.872 6 V CB 1.159 32.863 31.823 -0.199 0.000 1.002 6 V HN 0.623 nan 8.190 nan 0.000 0.464 7 V N 4.436 124.301 119.914 -0.081 0.000 2.394 7 V HA 0.679 4.798 4.120 -0.001 0.000 0.282 7 V C 0.524 176.585 176.094 -0.055 0.000 1.031 7 V CA -0.550 61.710 62.300 -0.067 0.000 0.881 7 V CB 1.619 33.424 31.823 -0.030 0.000 0.982 7 V HN 0.901 nan 8.190 nan 0.000 0.451 8 A N 6.587 129.365 122.820 -0.070 0.000 2.280 8 A HA 0.702 5.022 4.320 -0.001 0.000 0.320 8 A C -0.382 177.189 177.584 -0.020 0.000 1.366 8 A CA -0.428 51.576 52.037 -0.054 0.000 0.938 8 A CB 0.011 18.955 19.000 -0.094 0.000 1.157 8 A HN 0.833 nan 8.150 nan 0.000 0.536 9 L N 2.533 123.774 121.223 0.030 0.000 2.349 9 L HA 0.420 4.760 4.340 -0.001 0.000 0.275 9 L C 1.152 178.058 176.870 0.060 0.000 1.115 9 L CA -0.319 54.551 54.840 0.050 0.000 0.820 9 L CB 1.154 43.264 42.059 0.085 0.000 1.135 9 L HN 0.749 nan 8.230 nan 0.000 0.445 10 G N 1.294 110.116 108.800 0.037 0.000 2.353 10 G HA2 0.352 4.311 3.960 -0.001 0.000 0.284 10 G HA3 0.352 4.311 3.960 -0.001 0.000 0.284 10 G C 0.903 175.840 174.900 0.061 0.000 1.172 10 G CA -0.038 45.084 45.100 0.037 0.000 0.854 10 G HN 0.866 nan 8.290 nan 0.000 0.485 11 G N 2.295 111.139 108.800 0.075 0.000 2.422 11 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.218 11 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.218 11 G C 1.572 176.515 174.900 0.073 0.000 1.140 11 G CA 1.058 46.212 45.100 0.089 0.000 0.775 11 G HN 0.682 nan 8.290 nan 0.000 0.545 12 N N 1.464 120.199 118.700 0.057 0.000 2.459 12 N HA 0.161 4.900 4.740 -0.001 0.000 0.181 12 N C 1.934 177.475 175.510 0.053 0.000 1.046 12 N CA 1.261 54.348 53.050 0.060 0.000 0.904 12 N CB -0.474 38.048 38.487 0.059 0.000 0.964 12 N HN 0.289 nan 8.380 nan 0.000 0.444 13 A N 1.016 123.862 122.820 0.042 0.000 1.903 13 A HA 0.214 4.534 4.320 -0.001 0.000 0.213 13 A C 2.263 179.866 177.584 0.031 0.000 1.185 13 A CA 0.415 52.470 52.037 0.030 0.000 0.628 13 A CB -0.507 18.505 19.000 0.021 0.000 0.830 13 A HN 0.230 nan 8.150 nan 0.000 0.446 14 I N -0.904 119.692 120.570 0.043 0.000 2.286 14 I HA -0.097 4.072 4.170 -0.001 0.000 0.248 14 I C 0.983 177.121 176.117 0.034 0.000 1.115 14 I CA 1.050 62.375 61.300 0.042 0.000 1.392 14 I CB 0.048 38.095 38.000 0.078 0.000 1.065 14 I HN 0.206 nan 8.210 nan 0.000 0.418 15 L N 0.920 122.177 121.223 0.057 0.000 2.502 15 L HA 0.211 4.551 4.340 -0.001 0.000 0.247 15 L C 1.088 177.994 176.870 0.059 0.000 1.180 15 L CA -0.201 54.673 54.840 0.057 0.000 0.956 15 L CB 0.508 42.620 42.059 0.090 0.000 1.282 15 L HN 0.064 nan 8.230 nan 0.000 0.470 16 S N 0.699 116.423 115.700 0.040 0.000 2.517 16 S HA 0.130 4.600 4.470 -0.001 0.000 0.214 16 S C 0.720 175.344 174.600 0.039 0.000 0.991 16 S CA -0.007 58.219 58.200 0.043 0.000 0.906 16 S CB 0.307 63.523 63.200 0.025 0.000 0.789 16 S HN 0.677 nan 8.310 nan 0.000 0.513 17 N N 1.184 119.901 118.700 0.029 0.000 2.868 17 N HA 0.126 4.865 4.740 -0.001 0.000 0.185 17 N C -1.379 174.147 175.510 0.027 0.000 1.654 17 N CA 0.074 53.139 53.050 0.024 0.000 1.278 17 N CB -0.412 38.080 38.487 0.008 0.000 0.898 17 N HN 0.099 nan 8.380 nan 0.000 0.692 18 D N 0.758 121.165 120.400 0.012 0.000 2.417 18 D HA 0.275 4.914 4.640 -0.001 0.000 0.250 18 D C -0.023 176.284 176.300 0.012 0.000 1.166 18 D CA 0.177 54.184 54.000 0.012 0.000 0.881 18 D CB 1.212 42.013 40.800 0.002 0.000 1.164 18 D HN 0.493 nan 8.370 nan 0.000 0.467 19 A N 3.080 125.918 122.820 0.031 0.000 2.337 19 A HA 0.148 4.467 4.320 -0.001 0.000 0.227 19 A C 0.786 178.392 177.584 0.037 0.000 1.259 19 A CA -0.158 51.907 52.037 0.046 0.000 0.870 19 A CB -0.374 18.668 19.000 0.071 0.000 0.927 19 A HN 0.492 nan 8.150 nan 0.000 0.497 20 S N -1.077 114.627 115.700 0.006 0.000 2.584 20 S HA 0.560 5.029 4.470 -0.001 0.000 0.273 20 S C 1.292 175.833 174.600 -0.099 0.000 1.311 20 S CA -0.121 58.078 58.200 -0.001 0.000 1.034 20 S CB 1.532 64.742 63.200 0.017 0.000 0.939 20 S HN 0.789 nan 8.310 nan 0.000 0.513 21 A N 1.624 124.389 122.820 -0.092 0.000 1.892 21 A HA -0.210 4.110 4.320 -0.001 0.000 0.218 21 A C 2.048 179.313 177.584 -0.531 0.000 1.188 21 A CA 2.409 54.231 52.037 -0.358 0.000 0.631 21 A CB -1.798 17.192 19.000 -0.017 0.000 0.822 21 A HN 1.151 nan 8.150 nan 0.000 0.447 22 H N -0.115 118.770 119.070 -0.308 0.000 2.319 22 H HA -0.032 4.524 4.556 -0.001 0.000 0.299 22 H C 2.168 177.329 175.328 -0.278 0.000 1.092 22 H CA 2.308 58.194 56.048 -0.270 0.000 1.302 22 H CB -0.341 29.332 29.762 -0.148 0.000 1.373 22 H HN 0.401 nan 8.280 nan 0.000 0.497 23 A N 0.465 123.129 122.820 -0.259 0.000 1.902 23 A HA -0.225 4.094 4.320 -0.001 0.000 0.217 23 A C 2.321 179.708 177.584 -0.329 0.000 1.181 23 A CA 1.816 53.700 52.037 -0.255 0.000 0.623 23 A CB -0.581 18.360 19.000 -0.098 0.000 0.818 23 A HN 0.690 nan 8.150 nan 0.000 0.443 24 Q N -0.672 118.889 119.800 -0.400 0.000 2.050 24 Q HA -0.236 4.104 4.340 -0.001 0.000 0.202 24 Q C 2.323 178.034 176.000 -0.481 0.000 0.980 24 Q CA 1.707 57.263 55.803 -0.412 0.000 0.840 24 Q CB -0.264 28.165 28.738 -0.515 0.000 0.898 24 Q HN 0.796 nan 8.270 nan 0.000 0.424 25 Q N 0.631 119.990 119.800 -0.736 0.000 2.084 25 Q HA -0.229 4.110 4.340 -0.001 0.000 0.202 25 Q C 2.109 177.868 176.000 -0.401 0.000 0.978 25 Q CA 1.321 56.768 55.803 -0.593 0.000 0.844 25 Q CB -0.136 28.196 28.738 -0.677 0.000 0.898 25 Q HN 0.383 nan 8.270 nan 0.000 0.426 26 Q N 0.256 119.773 119.800 -0.471 0.000 2.084 26 Q HA -0.200 4.139 4.340 -0.001 0.000 0.202 26 Q C 2.047 177.906 176.000 -0.235 0.000 0.978 26 Q CA 1.404 56.981 55.803 -0.376 0.000 0.844 26 Q CB -0.140 28.316 28.738 -0.471 0.000 0.898 26 Q HN 0.411 nan 8.270 nan 0.000 0.426 27 A N 0.646 123.339 122.820 -0.212 0.000 1.877 27 A HA -0.162 4.158 4.320 -0.001 0.000 0.216 27 A C 2.004 179.528 177.584 -0.100 0.000 1.186 27 A CA 1.180 53.142 52.037 -0.125 0.000 0.620 27 A CB -0.774 18.167 19.000 -0.097 0.000 0.822 27 A HN 0.460 nan 8.150 nan 0.000 0.443 28 L N -0.257 120.896 121.223 -0.116 0.000 2.261 28 L HA -0.155 4.184 4.340 -0.001 0.000 0.216 28 L C 2.358 179.176 176.870 -0.087 0.000 1.114 28 L CA 0.582 55.376 54.840 -0.076 0.000 0.777 28 L CB -0.422 41.599 42.059 -0.064 0.000 0.910 28 L HN 0.260 nan 8.230 nan 0.000 0.440 29 V N -0.990 118.850 119.914 -0.123 0.000 2.358 29 V HA -0.247 3.872 4.120 -0.001 0.000 0.246 29 V C 2.497 178.506 176.094 -0.142 0.000 1.047 29 V CA 1.450 63.676 62.300 -0.124 0.000 1.035 29 V CB -0.378 31.364 31.823 -0.134 0.000 0.658 29 V HN 0.451 nan 8.190 nan 0.000 0.452 30 Q N 0.352 120.060 119.800 -0.153 0.000 2.046 30 Q HA -0.175 4.164 4.340 -0.001 0.000 0.200 30 Q C 2.575 178.407 176.000 -0.280 0.000 0.975 30 Q CA 2.443 58.102 55.803 -0.240 0.000 0.836 30 Q CB -0.609 28.037 28.738 -0.154 0.000 0.896 30 Q HN 0.851 nan 8.270 nan 0.000 0.428 31 T N -1.791 112.734 114.554 -0.048 0.000 2.788 31 T HA -0.080 4.270 4.350 -0.001 0.000 0.268 31 T C 2.147 176.873 174.700 0.045 0.000 1.044 31 T CA 1.649 63.816 62.100 0.111 0.000 1.139 31 T CB -0.321 68.604 68.868 0.096 0.000 0.867 31 T HN 0.037 nan 8.240 nan 0.000 0.454 32 S N 1.789 117.471 115.700 -0.030 0.000 2.382 32 S HA 0.093 4.562 4.470 -0.001 0.000 0.228 32 S C 2.618 177.192 174.600 -0.044 0.000 1.027 32 S CA 0.926 59.112 58.200 -0.023 0.000 0.991 32 S CB -0.830 62.346 63.200 -0.040 0.000 0.823 32 S HN 0.783 nan 8.310 nan 0.000 0.469 33 A N 0.660 123.390 122.820 -0.149 0.000 1.902 33 A HA -0.113 4.206 4.320 -0.001 0.000 0.217 33 A C 1.883 179.405 177.584 -0.104 0.000 1.181 33 A CA 1.500 53.424 52.037 -0.189 0.000 0.623 33 A CB -0.895 17.892 19.000 -0.356 0.000 0.818 33 A HN 0.527 nan 8.150 nan 0.000 0.443 34 Y N 0.087 120.392 120.300 0.007 0.000 2.200 34 Y HA -0.091 4.459 4.550 -0.000 0.000 0.290 34 Y C 2.240 178.179 175.900 0.065 0.000 1.137 34 Y CA 1.015 59.122 58.100 0.011 0.000 1.163 34 Y CB -0.803 37.643 38.460 -0.023 0.000 0.988 34 Y HN 0.173 nan 8.280 nan 0.000 0.518 35 L N -1.161 120.179 121.223 0.195 0.000 2.017 35 L HA -0.211 4.129 4.340 -0.001 0.000 0.208 35 L C 2.305 179.245 176.870 0.116 0.000 1.073 35 L CA 1.050 55.970 54.840 0.133 0.000 0.745 35 L CB -0.976 41.134 42.059 0.085 0.000 0.894 35 L HN 0.046 nan 8.230 nan 0.000 0.432 36 V N -0.493 119.474 119.914 0.087 0.000 2.469 36 V HA -0.339 3.780 4.120 -0.001 0.000 0.251 36 V C 2.436 178.576 176.094 0.076 0.000 1.064 36 V CA 2.128 64.463 62.300 0.059 0.000 1.066 36 V CB -0.890 30.950 31.823 0.029 0.000 0.667 36 V HN 0.535 nan 8.190 nan 0.000 0.461 37 H N 0.019 119.113 119.070 0.040 0.000 2.387 37 H HA -0.134 4.422 4.556 -0.000 0.000 0.299 37 H C 2.030 177.383 175.328 0.041 0.000 1.099 37 H CA 1.850 57.923 56.048 0.043 0.000 1.315 37 H CB -0.132 29.677 29.762 0.080 0.000 1.380 37 H HN 0.369 nan 8.280 nan 0.000 0.513 38 L N -0.227 121.073 121.223 0.127 0.000 2.093 38 L HA -0.130 4.210 4.340 -0.001 0.000 0.208 38 L C 2.371 179.244 176.870 0.006 0.000 1.085 38 L CA 1.021 55.930 54.840 0.114 0.000 0.755 38 L CB -0.304 41.872 42.059 0.195 0.000 0.904 38 L HN 0.376 nan 8.230 nan 0.000 0.435 39 I N -0.174 120.398 120.570 0.003 0.000 2.315 39 I HA -0.273 3.896 4.170 -0.001 0.000 0.248 39 I C 2.429 178.491 176.117 -0.093 0.000 1.117 39 I CA 1.294 62.580 61.300 -0.024 0.000 1.404 39 I CB -0.297 37.702 38.000 -0.001 0.000 1.071 39 I HN 0.212 nan 8.210 nan 0.000 0.419 40 K N 0.626 120.948 120.400 -0.130 0.000 2.209 40 K HA -0.190 4.129 4.320 -0.001 0.000 0.204 40 K C 1.728 178.196 176.600 -0.219 0.000 1.048 40 K CA 1.130 57.317 56.287 -0.166 0.000 0.940 40 K CB -0.117 32.260 32.500 -0.205 0.000 0.729 40 K HN 0.454 nan 8.250 nan 0.000 0.451 41 Q N -0.484 119.139 119.800 -0.296 0.000 2.415 41 Q HA 0.053 4.393 4.340 -0.001 0.000 0.206 41 Q C 0.595 176.315 176.000 -0.466 0.000 0.946 41 Q CA 0.362 55.936 55.803 -0.382 0.000 0.951 41 Q CB 0.660 29.129 28.738 -0.449 0.000 1.026 41 Q HN 0.493 nan 8.270 nan 0.000 0.510 42 G N 0.946 109.570 108.800 -0.293 0.000 2.143 42 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.248 42 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.248 42 G C -0.352 174.464 174.900 -0.140 0.000 0.991 42 G CA 0.040 45.022 45.100 -0.197 0.000 0.689 42 G HN 0.531 nan 8.290 nan 0.000 0.522 43 H N -0.085 118.974 119.070 -0.018 0.000 2.488 43 H HA 0.605 5.161 4.556 0.000 0.000 0.347 43 H C 0.639 175.965 175.328 -0.004 0.000 1.174 43 H CA -0.804 55.240 56.048 -0.007 0.000 1.307 43 H CB 0.670 30.430 29.762 -0.004 0.000 1.517 43 H HN 0.088 nan 8.280 nan 0.000 0.554 44 R N 2.236 122.823 120.500 0.145 0.000 2.229 44 R HA 0.256 4.596 4.340 -0.001 0.000 0.328 44 R C -0.846 175.486 176.300 0.054 0.000 1.009 44 R CA -0.479 55.663 56.100 0.072 0.000 0.864 44 R CB 0.906 31.236 30.300 0.050 0.000 1.085 44 R HN 0.448 nan 8.270 nan 0.000 0.453 45 L N 4.895 126.144 121.223 0.044 0.000 2.292 45 L HA 0.474 4.813 4.340 -0.001 0.000 0.284 45 L C 0.153 177.032 176.870 0.015 0.000 1.065 45 L CA -0.472 54.386 54.840 0.030 0.000 0.806 45 L CB 0.972 43.054 42.059 0.038 0.000 1.175 45 L HN 0.488 nan 8.230 nan 0.000 0.431 46 I N 4.580 125.150 120.570 -0.000 0.000 2.495 46 I HA 0.249 4.418 4.170 -0.001 0.000 0.277 46 I C -0.356 175.753 176.117 -0.013 0.000 1.045 46 I CA -0.481 60.814 61.300 -0.008 0.000 1.135 46 I CB 1.560 39.546 38.000 -0.023 0.000 1.241 46 I HN 0.211 nan 8.210 nan 0.000 0.469 47 V N 3.956 123.874 119.914 0.008 0.000 2.644 47 V HA 0.555 4.675 4.120 -0.001 0.000 0.295 47 V C 0.293 176.402 176.094 0.025 0.000 1.053 47 V CA -0.130 62.182 62.300 0.021 0.000 0.987 47 V CB 1.676 33.527 31.823 0.046 0.000 1.006 47 V HN 0.752 nan 8.190 nan 0.000 0.472 48 S N 1.379 117.095 115.700 0.027 0.000 2.720 48 S HA 0.858 5.328 4.470 -0.001 0.000 0.287 48 S C -1.390 173.251 174.600 0.069 0.000 1.168 48 S CA -0.519 57.676 58.200 -0.008 0.000 0.832 48 S CB 1.785 64.942 63.200 -0.071 0.000 1.166 48 S HN 1.248 nan 8.310 nan 0.000 0.493 49 H N -1.716 117.343 119.070 -0.018 0.000 3.060 49 H HA 0.628 5.184 4.556 -0.001 0.000 0.330 49 H C -0.158 175.164 175.328 -0.011 0.000 1.305 49 H CA -0.537 55.505 56.048 -0.011 0.000 1.209 49 H CB 0.341 30.106 29.762 0.004 0.000 1.913 49 H HN 0.806 nan 8.280 nan 0.000 0.534 50 G N -0.218 108.653 108.800 0.118 0.000 2.525 50 G HA2 0.376 4.335 3.960 -0.001 0.000 0.287 50 G HA3 0.376 4.335 3.960 -0.001 0.000 0.287 50 G C -0.033 174.965 174.900 0.164 0.000 1.350 50 G CA -0.293 44.847 45.100 0.067 0.000 1.039 50 G HN 1.110 nan 8.290 nan 0.000 0.513 51 N N -2.152 116.601 118.700 0.088 0.000 2.073 51 N HA 0.048 4.787 4.740 -0.001 0.000 0.227 51 N C 1.521 177.059 175.510 0.047 0.000 1.367 51 N CA 0.818 53.922 53.050 0.090 0.000 0.775 51 N CB -0.461 38.073 38.487 0.079 0.000 1.234 51 N HN 0.671 nan 8.380 nan 0.000 0.512 52 G N 2.913 111.730 108.800 0.029 0.000 2.833 52 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.226 52 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.226 52 G C -0.447 174.454 174.900 0.002 0.000 1.228 52 G CA 1.943 47.045 45.100 0.002 0.000 0.779 52 G HN 0.434 nan 8.290 nan 0.000 0.651 53 P HA -0.071 nan 4.420 nan 0.000 0.217 53 P C 1.584 178.915 177.300 0.052 0.000 1.151 53 P CA 1.636 64.755 63.100 0.033 0.000 0.828 53 P CB -0.078 31.659 31.700 0.062 0.000 0.788 54 Q N 0.015 119.858 119.800 0.071 0.000 2.061 54 Q HA -0.104 4.235 4.340 -0.001 0.000 0.204 54 Q C 2.358 178.386 176.000 0.046 0.000 0.984 54 Q CA 1.269 57.120 55.803 0.080 0.000 0.846 54 Q CB -1.589 27.198 28.738 0.083 0.000 0.902 54 Q HN 0.095 nan 8.270 nan 0.000 0.421 55 V N -0.009 119.921 119.914 0.026 0.000 2.548 55 V HA -0.097 4.022 4.120 -0.001 0.000 0.249 55 V C 1.817 177.914 176.094 0.005 0.000 1.055 55 V CA 2.051 64.357 62.300 0.010 0.000 1.065 55 V CB -0.694 31.129 31.823 -0.001 0.000 0.681 55 V HN 0.497 nan 8.190 nan 0.000 0.462 56 G N -0.117 108.684 108.800 0.001 0.000 2.404 56 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.215 56 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.215 56 G C 1.371 176.282 174.900 0.019 0.000 1.174 56 G CA 0.937 46.033 45.100 -0.006 0.000 0.780 56 G HN 0.562 nan 8.290 nan 0.000 0.537 57 N N 0.273 118.995 118.700 0.036 0.000 2.120 57 N HA -0.084 4.655 4.740 -0.001 0.000 0.188 57 N C 1.972 177.510 175.510 0.047 0.000 1.024 57 N CA 0.808 53.889 53.050 0.052 0.000 0.852 57 N CB -0.554 37.976 38.487 0.071 0.000 1.003 57 N HN 0.267 nan 8.380 nan 0.000 0.424 58 L N 0.457 121.704 121.223 0.040 0.000 2.046 58 L HA -0.009 4.331 4.340 -0.001 0.000 0.208 58 L C 1.935 178.820 176.870 0.024 0.000 1.077 58 L CA 1.188 56.047 54.840 0.032 0.000 0.747 58 L CB -0.806 41.265 42.059 0.021 0.000 0.896 58 L HN 0.103 nan 8.230 nan 0.000 0.432 59 L N -0.914 120.320 121.223 0.018 0.000 2.042 59 L HA -0.207 4.133 4.340 -0.001 0.000 0.210 59 L C 2.351 179.236 176.870 0.024 0.000 1.076 59 L CA 1.780 56.628 54.840 0.015 0.000 0.749 59 L CB -0.583 41.478 42.059 0.003 0.000 0.893 59 L HN 0.285 nan 8.230 nan 0.000 0.432 60 L N -1.221 120.021 121.223 0.033 0.000 2.046 60 L HA -0.266 4.073 4.340 -0.001 0.000 0.208 60 L C 2.618 179.511 176.870 0.038 0.000 1.077 60 L CA 1.428 56.294 54.840 0.042 0.000 0.747 60 L CB -0.545 41.545 42.059 0.051 0.000 0.896 60 L HN 0.393 nan 8.230 nan 0.000 0.432 61 Q N -0.725 119.097 119.800 0.037 0.000 2.124 61 Q HA -0.229 4.110 4.340 -0.001 0.000 0.202 61 Q C 2.269 178.286 176.000 0.027 0.000 0.977 61 Q CA 1.089 56.913 55.803 0.034 0.000 0.850 61 Q CB -0.097 28.663 28.738 0.037 0.000 0.901 61 Q HN 0.506 nan 8.270 nan 0.000 0.429 62 Q N 0.718 120.532 119.800 0.024 0.000 2.079 62 Q HA -0.161 4.178 4.340 -0.001 0.000 0.200 62 Q C 1.929 177.941 176.000 0.020 0.000 0.974 62 Q CA 1.437 57.252 55.803 0.019 0.000 0.840 62 Q CB -0.125 28.622 28.738 0.015 0.000 0.898 62 Q HN 0.543 nan 8.270 nan 0.000 0.430 63 Q N 0.114 119.928 119.800 0.024 0.000 2.083 63 Q HA 0.008 4.347 4.340 -0.001 0.000 0.198 63 Q C 2.079 178.094 176.000 0.025 0.000 0.969 63 Q CA 1.123 56.942 55.803 0.026 0.000 0.838 63 Q CB -0.220 28.538 28.738 0.034 0.000 0.900 63 Q HN 0.366 nan 8.270 nan 0.000 0.436 64 A N 1.000 123.835 122.820 0.027 0.000 2.032 64 A HA -0.108 4.211 4.320 -0.001 0.000 0.221 64 A C 1.974 179.570 177.584 0.020 0.000 1.165 64 A CA 1.750 53.802 52.037 0.025 0.000 0.645 64 A CB -0.367 18.649 19.000 0.028 0.000 0.807 64 A HN 0.366 nan 8.150 nan 0.000 0.453 65 A N -1.109 121.722 122.820 0.019 0.000 2.508 65 A HA 0.333 4.652 4.320 -0.001 0.000 0.257 65 A C 0.252 177.844 177.584 0.013 0.000 1.226 65 A CA 0.090 52.137 52.037 0.015 0.000 0.947 65 A CB -0.138 18.872 19.000 0.015 0.000 1.079 65 A HN 0.309 nan 8.150 nan 0.000 0.531 66 D N 2.133 122.542 120.400 0.014 0.000 2.662 66 D HA 0.252 4.891 4.640 -0.001 0.000 0.233 66 D C 0.392 176.698 176.300 0.010 0.000 1.129 66 D CA 1.728 55.735 54.000 0.012 0.000 0.851 66 D CB 0.266 41.074 40.800 0.014 0.000 1.152 66 D HN 0.507 nan 8.370 nan 0.000 0.507 67 S N 2.261 117.966 115.700 0.008 0.000 2.636 67 S HA 0.223 4.692 4.470 -0.001 0.000 0.266 67 S C 0.709 175.312 174.600 0.005 0.000 1.147 67 S CA -0.886 57.318 58.200 0.006 0.000 0.815 67 S CB 1.183 64.387 63.200 0.006 0.000 1.119 67 S HN 0.326 nan 8.310 nan 0.000 0.470 68 E N 0.905 121.107 120.200 0.004 0.000 2.077 68 E HA -0.081 4.268 4.350 -0.001 0.000 0.193 68 E C 1.400 178.001 176.600 0.003 0.000 0.989 68 E CA 1.161 57.562 56.400 0.003 0.000 0.800 68 E CB -0.186 29.515 29.700 0.002 0.000 0.746 68 E HN 0.596 nan 8.360 nan 0.000 0.452 69 K N 0.136 120.537 120.400 0.003 0.000 2.296 69 K HA -0.037 4.282 4.320 -0.001 0.000 0.200 69 K C 0.969 177.571 176.600 0.003 0.000 1.048 69 K CA 0.436 56.724 56.287 0.003 0.000 0.966 69 K CB 0.165 32.667 32.500 0.003 0.000 0.754 69 K HN -0.115 nan 8.250 nan 0.000 0.466 70 N N 0.530 119.233 118.700 0.004 0.000 2.725 70 N HA 0.146 4.885 4.740 -0.001 0.000 0.248 70 N C -3.009 172.504 175.510 0.006 0.000 1.402 70 N CA -1.830 51.223 53.050 0.005 0.000 0.766 70 N CB 1.036 39.527 38.487 0.007 0.000 1.223 70 N HN -0.120 nan 8.380 nan 0.000 0.515 71 P HA 0.210 nan 4.420 nan 0.000 0.275 71 P C -0.418 176.886 177.300 0.006 0.000 1.228 71 P CA -0.379 62.724 63.100 0.005 0.000 0.786 71 P CB 1.062 32.763 31.700 0.003 0.000 0.927 72 A N 4.619 127.443 122.820 0.007 0.000 2.477 72 A HA 0.345 4.665 4.320 -0.001 0.000 0.246 72 A C 0.727 178.314 177.584 0.005 0.000 1.078 72 A CA -0.177 51.865 52.037 0.008 0.000 0.770 72 A CB -0.388 18.619 19.000 0.011 0.000 1.011 72 A HN 0.448 nan 8.150 nan 0.000 0.494 73 M N 4.301 123.903 119.600 0.004 0.000 2.162 73 M HA 0.250 4.729 4.480 -0.001 0.000 0.356 73 M C -2.045 174.257 176.300 0.002 0.000 1.303 73 M CA -2.266 53.035 55.300 0.001 0.000 1.116 73 M CB 0.432 33.031 32.600 -0.001 0.000 1.632 73 M HN 0.469 nan 8.290 nan 0.000 0.469 74 P HA -0.022 nan 4.420 nan 0.000 0.269 74 P C 0.943 178.245 177.300 0.003 0.000 1.217 74 P CA -0.396 62.706 63.100 0.003 0.000 0.783 74 P CB 0.825 32.526 31.700 0.002 0.000 0.898 75 L N 2.187 123.413 121.223 0.005 0.000 2.064 75 L HA -0.258 4.081 4.340 -0.001 0.000 0.216 75 L C 2.102 178.974 176.870 0.003 0.000 1.077 75 L CA 2.444 57.286 54.840 0.003 0.000 0.766 75 L CB -1.315 40.747 42.059 0.006 0.000 0.890 75 L HN 0.493 nan 8.230 nan 0.000 0.435 76 D N -2.814 117.590 120.400 0.007 0.000 2.123 76 D HA -0.213 4.427 4.640 -0.001 0.000 0.196 76 D C 1.735 178.033 176.300 -0.004 0.000 0.992 76 D CA 1.994 55.996 54.000 0.005 0.000 0.833 76 D CB -0.822 39.983 40.800 0.007 0.000 0.954 76 D HN 0.365 nan 8.370 nan 0.000 0.455 77 T N 0.103 114.654 114.554 -0.005 0.000 2.904 77 T HA -0.067 4.282 4.350 -0.001 0.000 0.267 77 T C 2.219 176.913 174.700 -0.010 0.000 1.059 77 T CA 0.959 63.054 62.100 -0.009 0.000 1.137 77 T CB -0.432 68.431 68.868 -0.008 0.000 0.879 77 T HN 0.303 nan 8.240 nan 0.000 0.467 78 C N 0.982 120.278 119.300 -0.007 0.000 2.446 78 C HA 0.002 4.461 4.460 -0.001 0.000 0.277 78 C C 2.823 177.806 174.990 -0.011 0.000 1.275 78 C CA 0.079 59.093 59.018 -0.008 0.000 1.727 78 C CB -1.147 26.591 27.740 -0.004 0.000 2.010 78 C HN 0.352 nan 8.230 nan 0.000 0.486 79 V N 1.618 121.526 119.914 -0.010 0.000 2.332 79 V HA -0.251 3.868 4.120 -0.001 0.000 0.248 79 V C 2.737 178.822 176.094 -0.014 0.000 1.055 79 V CA 2.286 64.579 62.300 -0.012 0.000 1.038 79 V CB -1.316 30.499 31.823 -0.014 0.000 0.651 79 V HN 0.607 nan 8.190 nan 0.000 0.450 80 A N -0.547 122.264 122.820 -0.015 0.000 1.908 80 A HA -0.261 4.058 4.320 -0.001 0.000 0.218 80 A C 2.243 179.813 177.584 -0.024 0.000 1.181 80 A CA 2.344 54.371 52.037 -0.017 0.000 0.627 80 A CB -0.496 18.494 19.000 -0.016 0.000 0.818 80 A HN 0.519 nan 8.150 nan 0.000 0.445 81 M N -0.137 119.446 119.600 -0.028 0.000 2.159 81 M HA -0.132 4.347 4.480 -0.001 0.000 0.263 81 M C 2.346 178.606 176.300 -0.066 0.000 1.063 81 M CA 1.966 57.241 55.300 -0.042 0.000 1.110 81 M CB -0.761 31.819 32.600 -0.034 0.000 1.374 81 M HN 0.691 nan 8.290 nan 0.000 0.411 82 T N -1.806 112.718 114.554 -0.050 0.000 2.915 82 T HA -0.122 4.227 4.350 -0.001 0.000 0.269 82 T C 1.676 176.358 174.700 -0.030 0.000 1.071 82 T CA 0.958 63.020 62.100 -0.063 0.000 1.132 82 T CB -0.349 68.512 68.868 -0.012 0.000 0.878 82 T HN 0.458 nan 8.240 nan 0.000 0.479 83 Q N 0.845 120.651 119.800 0.009 0.000 2.079 83 Q HA 0.024 4.363 4.340 -0.001 0.000 0.200 83 Q C 2.728 178.730 176.000 0.003 0.000 0.974 83 Q CA 1.434 57.273 55.803 0.060 0.000 0.840 83 Q CB -0.583 28.168 28.738 0.021 0.000 0.898 83 Q HN 0.722 nan 8.270 nan 0.000 0.430 84 G N 0.954 109.724 108.800 -0.051 0.000 2.414 84 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.215 84 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.215 84 G C 1.639 176.446 174.900 -0.156 0.000 1.188 84 G CA 1.233 46.286 45.100 -0.077 0.000 0.783 84 G HN 0.475 nan 8.290 nan 0.000 0.537 85 S N 1.110 116.639 115.700 -0.284 0.000 2.344 85 S HA -0.082 4.388 4.470 -0.001 0.000 0.217 85 S C 2.363 176.331 174.600 -1.054 0.000 1.033 85 S CA 1.368 59.193 58.200 -0.625 0.000 1.017 85 S CB -0.630 62.156 63.200 -0.689 0.000 0.941 85 S HN 0.312 nan 8.310 nan 0.000 0.430 86 I N 2.642 122.720 120.570 -0.820 0.000 2.226 86 I HA -0.080 4.090 4.170 -0.001 0.000 0.245 86 I C 2.952 178.831 176.117 -0.396 0.000 1.100 86 I CA 1.176 62.099 61.300 -0.629 0.000 1.374 86 I CB -1.327 36.367 38.000 -0.509 0.000 1.057 86 I HN 0.499 nan 8.210 nan 0.000 0.413 87 G N 0.615 109.277 108.800 -0.230 0.000 2.459 87 G HA2 -0.360 3.599 3.960 -0.001 0.000 0.217 87 G HA3 -0.360 3.599 3.960 -0.001 0.000 0.217 87 G C 1.612 176.512 174.900 -0.000 0.000 1.183 87 G CA 1.118 46.189 45.100 -0.048 0.000 0.776 87 G HN 0.377 nan 8.290 nan 0.000 0.552 88 Y N 0.841 121.050 120.300 -0.153 0.000 2.081 88 Y HA -0.213 4.336 4.550 -0.002 0.000 0.280 88 Y C 2.556 178.505 175.900 0.081 0.000 1.163 88 Y CA 1.578 59.640 58.100 -0.064 0.000 1.135 88 Y CB -0.722 37.668 38.460 -0.118 0.000 0.970 88 Y HN 0.305 nan 8.280 nan 0.000 0.498 89 W N 0.035 121.118 121.300 -0.361 0.000 2.333 89 W HA -0.234 4.425 4.660 -0.002 0.000 0.316 89 W C 2.503 178.853 176.519 -0.282 0.000 1.215 89 W CA 1.417 58.487 57.345 -0.458 0.000 1.278 89 W CB -1.687 27.600 29.460 -0.288 0.000 1.154 89 W HN 0.251 nan 8.180 nan 0.000 0.486 90 L N 0.986 122.240 121.223 0.051 0.000 1.989 90 L HA -0.224 4.115 4.340 -0.001 0.000 0.211 90 L C 2.404 179.275 176.870 0.001 0.000 1.071 90 L CA 2.480 57.320 54.840 0.001 0.000 0.749 90 L CB -1.349 40.688 42.059 -0.038 0.000 0.890 90 L HN -0.176 nan 8.230 nan 0.000 0.431 91 S N -0.124 115.586 115.700 0.017 0.000 2.370 91 S HA -0.218 4.252 4.470 -0.001 0.000 0.226 91 S C 1.888 176.503 174.600 0.025 0.000 1.033 91 S CA 1.449 59.671 58.200 0.037 0.000 1.011 91 S CB -0.735 62.510 63.200 0.075 0.000 0.852 91 S HN 0.616 nan 8.310 nan 0.000 0.457 92 N N 1.693 120.392 118.700 -0.002 0.000 2.084 92 N HA -0.119 4.621 4.740 -0.001 0.000 0.190 92 N C 1.858 177.347 175.510 -0.035 0.000 1.030 92 N CA 1.455 54.493 53.050 -0.019 0.000 0.849 92 N CB -0.318 38.097 38.487 -0.120 0.000 1.012 92 N HN 0.386 nan 8.380 nan 0.000 0.423 93 A N 1.775 124.562 122.820 -0.056 0.000 1.877 93 A HA -0.081 4.239 4.320 -0.001 0.000 0.216 93 A C 2.529 180.093 177.584 -0.035 0.000 1.186 93 A CA 0.920 52.923 52.037 -0.058 0.000 0.620 93 A CB -0.873 18.087 19.000 -0.068 0.000 0.822 93 A HN 0.339 nan 8.150 nan 0.000 0.443 94 L N -0.451 120.762 121.223 -0.016 0.000 2.042 94 L HA -0.260 4.079 4.340 -0.001 0.000 0.210 94 L C 2.573 179.442 176.870 -0.002 0.000 1.076 94 L CA 1.904 56.741 54.840 -0.004 0.000 0.749 94 L CB -0.618 41.447 42.059 0.010 0.000 0.893 94 L HN 0.660 nan 8.230 nan 0.000 0.432 95 N N -0.296 118.406 118.700 0.003 0.000 2.069 95 N HA -0.293 4.446 4.740 -0.001 0.000 0.191 95 N C 1.920 177.429 175.510 -0.001 0.000 1.031 95 N CA 1.659 54.713 53.050 0.007 0.000 0.852 95 N CB -0.114 38.385 38.487 0.019 0.000 1.018 95 N HN 0.271 nan 8.380 nan 0.000 0.423 96 Q N -0.103 119.691 119.800 -0.010 0.000 2.045 96 Q HA -0.220 4.120 4.340 -0.001 0.000 0.206 96 Q C 1.464 177.452 176.000 -0.021 0.000 0.991 96 Q CA 1.552 57.344 55.803 -0.018 0.000 0.851 96 Q CB -0.111 28.608 28.738 -0.031 0.000 0.911 96 Q HN 0.439 nan 8.270 nan 0.000 0.418 97 E N 0.454 120.638 120.200 -0.027 0.000 2.110 97 E HA -0.146 4.203 4.350 -0.001 0.000 0.193 97 E C 2.185 178.776 176.600 -0.016 0.000 0.988 97 E CA 0.799 57.181 56.400 -0.029 0.000 0.804 97 E CB -0.227 29.450 29.700 -0.037 0.000 0.745 97 E HN 0.442 nan 8.360 nan 0.000 0.458 98 L N 0.973 122.191 121.223 -0.009 0.000 2.027 98 L HA -0.155 4.185 4.340 -0.001 0.000 0.206 98 L C 2.430 179.296 176.870 -0.005 0.000 1.074 98 L CA 0.929 55.766 54.840 -0.004 0.000 0.745 98 L CB -0.496 41.563 42.059 0.001 0.000 0.898 98 L HN 0.159 nan 8.230 nan 0.000 0.433 99 N N 0.363 119.060 118.700 -0.005 0.000 2.043 99 N HA -0.266 4.474 4.740 -0.001 0.000 0.193 99 N C 1.902 177.408 175.510 -0.007 0.000 1.037 99 N CA 1.694 54.741 53.050 -0.004 0.000 0.851 99 N CB 0.044 38.530 38.487 -0.002 0.000 1.027 99 N HN 0.200 nan 8.380 nan 0.000 0.422 100 K N 0.779 121.173 120.400 -0.011 0.000 2.063 100 K HA -0.039 4.281 4.320 -0.001 0.000 0.208 100 K C 1.644 178.237 176.600 -0.012 0.000 1.048 100 K CA 1.358 57.637 56.287 -0.013 0.000 0.928 100 K CB -0.153 32.336 32.500 -0.020 0.000 0.713 100 K HN 0.150 nan 8.250 nan 0.000 0.442 101 A N -0.365 122.448 122.820 -0.011 0.000 2.235 101 A HA 0.172 4.492 4.320 -0.001 0.000 0.208 101 A C 1.428 179.006 177.584 -0.010 0.000 1.172 101 A CA 0.920 52.951 52.037 -0.010 0.000 0.786 101 A CB -0.673 18.322 19.000 -0.008 0.000 0.804 101 A HN 0.556 nan 8.150 nan 0.000 0.479 102 G N -0.997 107.798 108.800 -0.009 0.000 2.168 102 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.263 102 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.263 102 G C 0.153 175.048 174.900 -0.009 0.000 0.977 102 G CA 0.481 45.576 45.100 -0.008 0.000 0.659 102 G HN 0.518 nan 8.290 nan 0.000 0.533 103 I N 0.490 121.054 120.570 -0.009 0.000 2.395 103 I HA 0.276 4.446 4.170 -0.001 0.000 0.289 103 I C 0.555 176.669 176.117 -0.005 0.000 1.023 103 I CA -0.232 61.062 61.300 -0.010 0.000 1.350 103 I CB 1.225 39.218 38.000 -0.012 0.000 1.409 103 I HN -0.087 nan 8.210 nan 0.000 0.507 104 K N 6.915 127.313 120.400 -0.004 0.000 2.360 104 K HA 0.353 4.672 4.320 -0.001 0.000 0.235 104 K C -0.792 175.808 176.600 0.001 0.000 1.077 104 K CA -0.657 55.630 56.287 -0.000 0.000 1.035 104 K CB 0.602 33.102 32.500 -0.000 0.000 1.623 104 K HN 0.348 nan 8.250 nan 0.000 0.462 105 K N 1.833 122.236 120.400 0.004 0.000 2.328 105 K HA 0.331 4.651 4.320 -0.001 0.000 0.246 105 K C -0.257 176.349 176.600 0.011 0.000 0.955 105 K CA -0.746 55.545 56.287 0.007 0.000 0.817 105 K CB 2.282 34.787 32.500 0.007 0.000 1.208 105 K HN 0.384 nan 8.250 nan 0.000 0.432 106 Q N 0.650 120.457 119.800 0.013 0.000 2.222 106 Q HA 0.526 4.866 4.340 -0.001 0.000 0.252 106 Q C -0.615 175.397 176.000 0.019 0.000 0.926 106 Q CA -0.934 54.878 55.803 0.016 0.000 0.899 106 Q CB 1.944 30.691 28.738 0.015 0.000 1.250 106 Q HN 0.169 nan 8.270 nan 0.000 0.441 107 V N 0.994 120.922 119.914 0.024 0.000 2.540 107 V HA 0.832 4.951 4.120 -0.001 0.000 0.302 107 V C -0.859 175.255 176.094 0.033 0.000 1.035 107 V CA -0.680 61.638 62.300 0.028 0.000 0.873 107 V CB 1.615 33.456 31.823 0.031 0.000 0.992 107 V HN 0.844 nan 8.190 nan 0.000 0.428 108 A N 2.871 125.711 122.820 0.033 0.000 2.427 108 A HA 0.813 5.132 4.320 -0.001 0.000 0.298 108 A C -0.394 177.213 177.584 0.038 0.000 1.036 108 A CA -0.522 51.535 52.037 0.035 0.000 0.701 108 A CB 1.818 20.834 19.000 0.026 0.000 1.250 108 A HN 0.657 nan 8.150 nan 0.000 0.412 109 T N 1.762 116.343 114.554 0.044 0.000 2.795 109 T HA 0.561 4.911 4.350 -0.001 0.000 0.282 109 T C -0.340 174.382 174.700 0.036 0.000 0.980 109 T CA -0.271 61.859 62.100 0.049 0.000 1.012 109 T CB 1.127 70.034 68.868 0.064 0.000 0.936 109 T HN 0.529 nan 8.240 nan 0.000 0.457 110 V N 4.528 124.461 119.914 0.031 0.000 2.555 110 V HA 0.403 4.522 4.120 -0.001 0.000 0.302 110 V C 0.102 176.208 176.094 0.021 0.000 1.038 110 V CA -1.061 61.253 62.300 0.023 0.000 0.887 110 V CB 1.692 33.526 31.823 0.019 0.000 0.991 110 V HN 0.764 nan 8.190 nan 0.000 0.434 111 L N 4.046 125.281 121.223 0.019 0.000 2.410 111 L HA 0.323 4.662 4.340 -0.001 0.000 0.273 111 L C 0.268 177.150 176.870 0.020 0.000 1.144 111 L CA 0.419 55.267 54.840 0.014 0.000 0.863 111 L CB 0.523 42.589 42.059 0.010 0.000 1.140 111 L HN 0.682 nan 8.230 nan 0.000 0.463 112 T N 3.151 117.710 114.554 0.009 0.000 2.792 112 T HA 0.344 4.694 4.350 -0.001 0.000 0.280 112 T C -0.348 174.361 174.700 0.016 0.000 0.990 112 T CA -0.684 61.427 62.100 0.018 0.000 0.960 112 T CB 1.520 70.388 68.868 -0.001 0.000 0.939 112 T HN 0.465 nan 8.240 nan 0.000 0.439 113 Q N 2.056 121.881 119.800 0.040 0.000 2.340 113 Q HA 0.531 4.871 4.340 -0.001 0.000 0.259 113 Q C -0.839 175.186 176.000 0.043 0.000 0.964 113 Q CA -0.693 55.122 55.803 0.020 0.000 0.900 113 Q CB 1.641 30.365 28.738 -0.023 0.000 1.228 113 Q HN 0.424 nan 8.270 nan 0.000 0.449 114 V N 3.834 123.763 119.914 0.025 0.000 2.347 114 V HA 0.228 4.348 4.120 -0.001 0.000 0.280 114 V C 0.138 176.253 176.094 0.034 0.000 1.021 114 V CA -0.770 61.549 62.300 0.032 0.000 0.847 114 V CB 1.383 33.216 31.823 0.017 0.000 0.990 114 V HN 0.523 nan 8.190 nan 0.000 0.444 115 V N 6.336 126.277 119.914 0.044 0.000 2.715 115 V HA 0.431 4.550 4.120 -0.001 0.000 0.299 115 V C 0.289 176.411 176.094 0.047 0.000 1.054 115 V CA 0.001 62.327 62.300 0.043 0.000 1.077 115 V CB 1.223 33.074 31.823 0.048 0.000 0.972 115 V HN 0.788 nan 8.190 nan 0.000 0.484 116 V N 0.387 120.339 119.914 0.064 0.000 3.130 116 V HA 0.639 4.758 4.120 -0.001 0.000 0.310 116 V C -0.723 175.434 176.094 0.104 0.000 1.158 116 V CA -0.990 61.359 62.300 0.082 0.000 1.029 116 V CB 2.192 34.081 31.823 0.109 0.000 1.057 116 V HN 0.696 nan 8.190 nan 0.000 0.436 117 D N 3.135 123.604 120.400 0.114 0.000 2.325 117 D HA 0.377 5.017 4.640 -0.001 0.000 0.251 117 D C -1.394 175.016 176.300 0.183 0.000 1.196 117 D CA -1.852 52.211 54.000 0.105 0.000 0.866 117 D CB 2.139 42.983 40.800 0.073 0.000 1.101 117 D HN 0.499 nan 8.370 nan 0.000 0.476 118 P HA -0.116 nan 4.420 nan 0.000 0.221 118 P C 0.544 177.821 177.300 -0.038 0.000 1.145 118 P CA 0.597 63.643 63.100 -0.089 0.000 0.795 118 P CB 0.246 31.864 31.700 -0.137 0.000 0.775 119 A N -0.464 122.389 122.820 0.055 0.000 2.411 119 A HA 0.064 4.384 4.320 -0.001 0.000 0.251 119 A C 0.708 178.373 177.584 0.136 0.000 1.317 119 A CA -0.233 51.845 52.037 0.070 0.000 0.904 119 A CB -0.954 18.065 19.000 0.031 0.000 0.993 119 A HN 0.034 nan 8.150 nan 0.000 0.504 120 D N 0.467 121.025 120.400 0.264 0.000 2.390 120 D HA 0.029 4.669 4.640 -0.001 0.000 0.249 120 D C 0.545 176.932 176.300 0.145 0.000 1.144 120 D CA -0.075 54.028 54.000 0.170 0.000 0.880 120 D CB 0.778 41.640 40.800 0.103 0.000 1.182 120 D HN 0.219 nan 8.370 nan 0.000 0.451 121 E N 2.702 122.927 120.200 0.042 0.000 2.209 121 E HA -0.193 4.157 4.350 -0.001 0.000 0.196 121 E C 1.668 178.261 176.600 -0.011 0.000 0.993 121 E CA 0.686 57.100 56.400 0.023 0.000 0.819 121 E CB -0.123 29.573 29.700 -0.006 0.000 0.745 121 E HN 0.599 nan 8.360 nan 0.000 0.477 122 A N 0.335 123.093 122.820 -0.105 0.000 1.978 122 A HA -0.157 4.163 4.320 -0.001 0.000 0.220 122 A C 1.820 179.278 177.584 -0.209 0.000 1.170 122 A CA 0.924 52.837 52.037 -0.206 0.000 0.636 122 A CB -0.746 18.049 19.000 -0.343 0.000 0.810 122 A HN 0.157 nan 8.150 nan 0.000 0.448 123 F N 0.003 119.938 119.950 -0.025 0.000 2.451 123 F HA -0.033 4.494 4.527 -0.001 0.000 0.299 123 F C 2.134 177.925 175.800 -0.014 0.000 1.101 123 F CA 1.432 59.420 58.000 -0.020 0.000 1.436 123 F CB 0.018 39.007 39.000 -0.019 0.000 1.074 123 F HN 0.204 nan 8.300 nan 0.000 0.553 124 K N -0.864 119.612 120.400 0.127 0.000 2.308 124 K HA 0.117 4.436 4.320 -0.001 0.000 0.197 124 K C 0.105 176.728 176.600 0.038 0.000 1.049 124 K CA 0.315 56.648 56.287 0.078 0.000 0.991 124 K CB 0.197 32.734 32.500 0.061 0.000 0.836 124 K HN 0.092 nan 8.250 nan 0.000 0.500 125 N N 2.603 121.307 118.700 0.007 0.000 2.800 125 N HA 0.221 4.960 4.740 -0.001 0.000 0.240 125 N C -2.898 172.589 175.510 -0.039 0.000 1.096 125 N CA -1.283 51.760 53.050 -0.012 0.000 0.877 125 N CB 1.533 40.008 38.487 -0.020 0.000 1.138 125 N HN -0.110 nan 8.380 nan 0.000 0.509 126 P HA 0.133 nan 4.420 nan 0.000 0.266 126 P C 0.274 177.544 177.300 -0.050 0.000 1.215 126 P CA 0.273 63.344 63.100 -0.049 0.000 0.763 126 P CB 1.016 32.697 31.700 -0.032 0.000 0.806 127 T N 0.990 115.503 114.554 -0.067 0.000 3.010 127 T HA 0.067 4.417 4.350 -0.001 0.000 0.252 127 T C 0.513 175.176 174.700 -0.061 0.000 0.963 127 T CA -0.022 62.045 62.100 -0.055 0.000 0.952 127 T CB -0.015 68.824 68.868 -0.049 0.000 1.182 127 T HN 0.135 nan 8.240 nan 0.000 0.495 128 K N 4.230 124.587 120.400 -0.073 0.000 2.402 128 K HA 0.132 4.452 4.320 -0.001 0.000 0.279 128 K C -2.933 173.614 176.600 -0.088 0.000 1.082 128 K CA -1.788 54.457 56.287 -0.070 0.000 1.080 128 K CB 0.041 32.498 32.500 -0.071 0.000 0.899 128 K HN 0.063 nan 8.250 nan 0.000 0.469 129 P HA 0.090 nan 4.420 nan 0.000 0.270 129 P C -0.682 176.539 177.300 -0.131 0.000 1.242 129 P CA 0.249 63.274 63.100 -0.125 0.000 0.768 129 P CB 0.464 32.090 31.700 -0.123 0.000 0.820 130 I N 2.743 123.221 120.570 -0.153 0.000 2.569 130 I HA 0.585 4.755 4.170 -0.001 0.000 0.296 130 I C 0.906 176.944 176.117 -0.131 0.000 1.028 130 I CA -0.191 61.034 61.300 -0.124 0.000 1.082 130 I CB 1.857 39.791 38.000 -0.111 0.000 1.264 130 I HN 0.574 nan 8.210 nan 0.000 0.429 131 G N 6.760 115.508 108.800 -0.087 0.000 2.642 131 G HA2 -0.148 3.811 3.960 -0.001 0.000 0.231 131 G HA3 -0.148 3.811 3.960 -0.001 0.000 0.231 131 G C -2.861 171.987 174.900 -0.087 0.000 1.338 131 G CA -0.816 44.251 45.100 -0.055 0.000 0.883 131 G HN 0.479 nan 8.290 nan 0.000 0.570 132 P HA 0.583 nan 4.420 nan 0.000 0.276 132 P C -0.605 176.701 177.300 0.010 0.000 1.261 132 P CA -0.425 62.704 63.100 0.048 0.000 0.800 132 P CB 0.482 32.256 31.700 0.123 0.000 1.066 133 F N 0.009 120.028 119.950 0.116 0.000 2.410 133 F HA 0.340 4.866 4.527 -0.001 0.000 0.348 133 F C 0.811 176.707 175.800 0.159 0.000 1.106 133 F CA -0.003 58.086 58.000 0.147 0.000 1.163 133 F CB 0.457 39.524 39.000 0.113 0.000 1.129 133 F HN -0.012 nan 8.300 nan 0.000 0.516 134 L N 1.666 123.109 121.223 0.366 0.000 2.301 134 L HA 0.571 4.910 4.340 -0.001 0.000 0.264 134 L C 0.064 177.081 176.870 0.246 0.000 1.016 134 L CA -1.186 53.800 54.840 0.244 0.000 0.821 134 L CB 2.300 44.458 42.059 0.166 0.000 1.346 134 L HN 0.597 nan 8.230 nan 0.000 0.429 135 T N -3.576 111.047 114.554 0.115 0.000 2.899 135 T HA 0.071 4.421 4.350 -0.001 0.000 0.295 135 T C 0.859 175.488 174.700 -0.119 0.000 1.033 135 T CA -0.497 61.651 62.100 0.080 0.000 1.084 135 T CB 1.459 70.346 68.868 0.030 0.000 0.979 135 T HN 0.784 nan 8.240 nan 0.000 0.532 136 E N 1.192 121.267 120.200 -0.208 0.000 2.147 136 E HA -0.256 4.094 4.350 -0.001 0.000 0.199 136 E C 2.219 178.510 176.600 -0.514 0.000 1.005 136 E CA 1.363 57.339 56.400 -0.707 0.000 0.810 136 E CB -0.497 28.976 29.700 -0.378 0.000 0.736 136 E HN 0.840 nan 8.360 nan 0.000 0.460 137 A N 1.132 123.790 122.820 -0.270 0.000 1.858 137 A HA -0.250 4.070 4.320 -0.001 0.000 0.216 137 A C 1.935 179.376 177.584 -0.237 0.000 1.190 137 A CA 1.836 53.747 52.037 -0.210 0.000 0.617 137 A CB -0.577 18.353 19.000 -0.117 0.000 0.827 137 A HN 0.346 nan 8.150 nan 0.000 0.443 138 E N -0.261 119.815 120.200 -0.206 0.000 2.110 138 E HA -0.079 4.270 4.350 -0.001 0.000 0.193 138 E C 2.290 178.676 176.600 -0.358 0.000 0.988 138 E CA 0.840 57.122 56.400 -0.196 0.000 0.804 138 E CB -0.313 29.326 29.700 -0.100 0.000 0.745 138 E HN 0.618 nan 8.360 nan 0.000 0.458 139 A N 1.853 124.361 122.820 -0.520 0.000 1.908 139 A HA -0.261 4.059 4.320 -0.001 0.000 0.218 139 A C 1.967 179.045 177.584 -0.844 0.000 1.181 139 A CA 1.667 53.137 52.037 -0.946 0.000 0.627 139 A CB -0.319 18.102 19.000 -0.966 0.000 0.818 139 A HN 0.061 nan 8.150 nan 0.000 0.445 140 K N -0.824 119.233 120.400 -0.570 0.000 2.026 140 K HA -0.172 4.147 4.320 -0.001 0.000 0.208 140 K C 2.116 178.547 176.600 -0.281 0.000 1.048 140 K CA 1.508 57.564 56.287 -0.385 0.000 0.929 140 K CB -0.151 32.172 32.500 -0.294 0.000 0.713 140 K HN 0.457 nan 8.250 nan 0.000 0.439 141 E N 0.763 120.812 120.200 -0.251 0.000 2.097 141 E HA -0.191 4.159 4.350 -0.001 0.000 0.196 141 E C 1.670 178.185 176.600 -0.142 0.000 1.000 141 E CA 1.702 58.005 56.400 -0.162 0.000 0.804 141 E CB -0.073 29.549 29.700 -0.131 0.000 0.740 141 E HN 0.350 nan 8.360 nan 0.000 0.454 142 A N -0.020 122.672 122.820 -0.214 0.000 2.030 142 A HA 0.041 4.360 4.320 -0.001 0.000 0.215 142 A C 2.065 179.634 177.584 -0.025 0.000 1.164 142 A CA 0.933 52.913 52.037 -0.095 0.000 0.697 142 A CB -0.386 18.597 19.000 -0.028 0.000 0.827 142 A HN 0.340 nan 8.150 nan 0.000 0.457 143 M N 0.209 119.690 119.600 -0.197 0.000 2.082 143 M HA -0.208 4.271 4.480 -0.001 0.000 0.258 143 M C 1.653 177.975 176.300 0.038 0.000 1.069 143 M CA 1.875 57.167 55.300 -0.014 0.000 1.102 143 M CB -0.907 31.609 32.600 -0.141 0.000 1.336 143 M HN 0.500 nan 8.290 nan 0.000 0.404 144 Q N -0.555 119.232 119.800 -0.021 0.000 2.541 144 Q HA 0.003 4.342 4.340 -0.001 0.000 0.215 144 Q C 1.544 177.554 176.000 0.017 0.000 0.977 144 Q CA 0.974 56.775 55.803 -0.003 0.000 0.934 144 Q CB -0.252 28.471 28.738 -0.026 0.000 0.988 144 Q HN 0.664 nan 8.270 nan 0.000 0.521 145 A N 0.157 122.998 122.820 0.035 0.000 2.238 145 A HA 0.300 4.620 4.320 -0.001 0.000 0.208 145 A C 1.256 178.872 177.584 0.055 0.000 1.177 145 A CA 0.785 52.848 52.037 0.042 0.000 0.804 145 A CB 0.056 19.088 19.000 0.052 0.000 0.823 145 A HN 0.384 nan 8.150 nan 0.000 0.482 146 G N -2.158 106.682 108.800 0.067 0.000 2.226 146 G HA2 0.338 4.298 3.960 -0.001 0.000 0.176 146 G HA3 0.338 4.298 3.960 -0.001 0.000 0.176 146 G C -0.072 174.877 174.900 0.083 0.000 1.042 146 G CA -0.024 45.114 45.100 0.063 0.000 0.732 146 G HN 1.623 nan 8.290 nan 0.000 0.494 147 A N -0.409 122.493 122.820 0.137 0.000 2.498 147 A HA 0.907 5.227 4.320 -0.001 0.000 0.298 147 A C -0.352 177.373 177.584 0.235 0.000 1.075 147 A CA -0.766 51.363 52.037 0.153 0.000 0.714 147 A CB 1.479 20.601 19.000 0.203 0.000 1.299 147 A HN 0.758 nan 8.150 nan 0.000 0.407 148 I N 0.956 121.590 120.570 0.107 0.000 2.460 148 I HA 0.568 4.737 4.170 -0.001 0.000 0.298 148 I C -1.178 174.991 176.117 0.085 0.000 0.989 148 I CA -0.325 61.081 61.300 0.176 0.000 1.173 148 I CB 1.539 39.592 38.000 0.089 0.000 1.338 148 I HN 0.531 nan 8.210 nan 0.000 0.456 149 F N 3.849 123.881 119.950 0.137 0.000 2.577 149 F HA 0.600 5.126 4.527 -0.001 0.000 0.318 149 F C -0.123 175.869 175.800 0.320 0.000 1.065 149 F CA -0.842 57.291 58.000 0.222 0.000 0.929 149 F CB 1.930 41.096 39.000 0.276 0.000 1.237 149 F HN 0.192 nan 8.300 nan 0.000 0.468 150 K N 0.769 121.410 120.400 0.400 0.000 2.469 150 K HA 0.322 4.642 4.320 -0.001 0.000 0.254 150 K C -1.292 175.226 176.600 -0.137 0.000 0.939 150 K CA -0.973 55.390 56.287 0.127 0.000 0.812 150 K CB 3.041 35.555 32.500 0.023 0.000 1.301 150 K HN 0.662 nan 8.250 nan 0.000 0.433 151 E N 1.895 121.697 120.200 -0.664 0.000 2.266 151 E HA 0.095 4.445 4.350 -0.001 0.000 0.277 151 E C -1.043 175.330 176.600 -0.377 0.000 1.018 151 E CA -0.439 55.415 56.400 -0.910 0.000 0.840 151 E CB 0.894 29.623 29.700 -1.618 0.000 1.082 151 E HN 0.386 nan 8.360 nan 0.000 0.395 152 D N 3.417 123.698 120.400 -0.198 0.000 2.461 152 D HA 0.193 4.833 4.640 -0.001 0.000 0.240 152 D C -0.793 175.483 176.300 -0.039 0.000 1.094 152 D CA -0.293 53.691 54.000 -0.027 0.000 0.868 152 D CB 1.423 42.334 40.800 0.185 0.000 1.062 152 D HN 0.550 nan 8.370 nan 0.000 0.530 153 A N 1.704 124.480 122.820 -0.073 0.000 2.532 153 A HA 0.352 4.672 4.320 -0.001 0.000 0.269 153 A C 1.437 179.004 177.584 -0.028 0.000 1.079 153 A CA 1.159 53.164 52.037 -0.054 0.000 0.800 153 A CB -0.275 18.700 19.000 -0.043 0.000 1.000 153 A HN 0.834 nan 8.150 nan 0.000 0.522 154 G N 1.956 110.740 108.800 -0.026 0.000 2.617 154 G HA2 -0.190 3.770 3.960 -0.001 0.000 0.197 154 G HA3 -0.190 3.770 3.960 -0.001 0.000 0.197 154 G C 1.076 175.932 174.900 -0.072 0.000 1.017 154 G CA 0.476 45.554 45.100 -0.037 0.000 0.713 154 G HN 0.827 nan 8.290 nan 0.000 0.481 155 R N 0.271 120.712 120.500 -0.099 0.000 2.412 155 R HA 0.515 4.855 4.340 -0.001 0.000 0.212 155 R C 1.136 177.428 176.300 -0.012 0.000 0.878 155 R CA 1.612 57.570 56.100 -0.236 0.000 1.022 155 R CB 0.821 30.662 30.300 -0.764 0.000 1.265 155 R HN 1.399 nan 8.270 nan 0.000 0.620 156 G N -0.529 108.393 108.800 0.203 0.000 2.302 156 G HA2 -0.020 3.940 3.960 -0.001 0.000 0.264 156 G HA3 -0.020 3.940 3.960 -0.001 0.000 0.264 156 G C -2.003 173.121 174.900 0.373 0.000 1.335 156 G CA -0.743 44.592 45.100 0.391 0.000 0.982 156 G HN 0.080 nan 8.290 nan 0.000 0.473 157 W N 0.389 121.848 121.300 0.265 0.000 2.706 157 W HA 0.881 5.540 4.660 -0.001 0.000 0.346 157 W C 0.452 177.079 176.519 0.180 0.000 1.071 157 W CA -0.607 56.867 57.345 0.214 0.000 1.206 157 W CB 1.788 31.365 29.460 0.195 0.000 1.413 157 W HN 0.630 nan 8.180 nan 0.000 0.542 158 R N 0.976 121.673 120.500 0.328 0.000 2.771 158 R HA 0.365 4.705 4.340 -0.001 0.000 0.274 158 R C -0.797 175.459 176.300 -0.072 0.000 0.987 158 R CA -1.344 54.797 56.100 0.069 0.000 0.908 158 R CB 2.231 32.383 30.300 -0.246 0.000 1.213 158 R HN 0.336 nan 8.270 nan 0.000 0.468 159 K N 1.948 122.091 120.400 -0.429 0.000 2.379 159 K HA 0.201 4.520 4.320 -0.001 0.000 0.284 159 K C -0.298 176.045 176.600 -0.429 0.000 1.044 159 K CA -0.376 55.355 56.287 -0.927 0.000 0.974 159 K CB 0.646 32.658 32.500 -0.812 0.000 0.962 159 K HN 0.464 nan 8.250 nan 0.000 0.474 160 V N 1.759 121.466 119.914 -0.345 0.000 2.532 160 V HA 0.620 4.739 4.120 -0.001 0.000 0.295 160 V C -0.337 175.668 176.094 -0.148 0.000 1.041 160 V CA -0.810 61.384 62.300 -0.176 0.000 0.926 160 V CB 1.515 33.282 31.823 -0.092 0.000 0.992 160 V HN 0.504 nan 8.190 nan 0.000 0.457 161 V N 4.992 124.837 119.914 -0.115 0.000 3.001 161 V HA 0.613 4.733 4.120 -0.001 0.000 0.314 161 V C -2.361 173.674 176.094 -0.098 0.000 1.099 161 V CA -2.087 60.158 62.300 -0.092 0.000 0.989 161 V CB 3.124 34.896 31.823 -0.085 0.000 1.040 161 V HN 0.951 nan 8.190 nan 0.000 0.434 162 P HA 0.182 nan 4.420 nan 0.000 0.276 162 P C -0.793 176.352 177.300 -0.258 0.000 1.230 162 P CA -0.102 62.874 63.100 -0.205 0.000 0.776 162 P CB 0.908 32.450 31.700 -0.265 0.000 0.888 163 S N 4.677 120.222 115.700 -0.258 0.000 2.252 163 S HA 0.299 4.768 4.470 -0.001 0.000 0.180 163 S C -1.959 172.474 174.600 -0.277 0.000 1.534 163 S CA -1.135 56.934 58.200 -0.219 0.000 1.141 163 S CB 0.144 63.267 63.200 -0.129 0.000 1.122 163 S HN 0.461 nan 8.310 nan 0.000 0.475 164 P HA 0.157 nan 4.420 nan 0.000 0.270 164 P C -0.560 176.622 177.300 -0.197 0.000 1.223 164 P CA -0.432 62.465 63.100 -0.340 0.000 0.785 164 P CB 0.688 32.144 31.700 -0.407 0.000 0.923 165 K N 1.817 122.114 120.400 -0.171 0.000 2.218 165 K HA 0.335 4.654 4.320 -0.001 0.000 0.276 165 K C -2.233 174.329 176.600 -0.063 0.000 1.022 165 K CA -1.814 54.379 56.287 -0.158 0.000 0.946 165 K CB -0.390 31.995 32.500 -0.192 0.000 1.000 165 K HN 0.324 nan 8.250 nan 0.000 0.468 166 P HA 0.138 nan 4.420 nan 0.000 0.271 166 P C 0.378 177.692 177.300 0.022 0.000 1.220 166 P CA -0.142 62.969 63.100 0.017 0.000 0.768 166 P CB 0.570 32.299 31.700 0.048 0.000 0.848 167 I N 0.947 121.533 120.570 0.027 0.000 3.445 167 I HA 0.241 4.410 4.170 -0.001 0.000 0.288 167 I C 0.431 176.569 176.117 0.036 0.000 1.198 167 I CA 1.326 62.644 61.300 0.030 0.000 1.417 167 I CB -0.183 37.835 38.000 0.031 0.000 1.205 167 I HN 0.335 nan 8.210 nan 0.000 0.448 168 D N -0.202 120.223 120.400 0.041 0.000 2.654 168 D HA 0.403 5.042 4.640 -0.001 0.000 0.231 168 D C -1.156 175.176 176.300 0.053 0.000 1.239 168 D CA -0.287 53.740 54.000 0.045 0.000 0.790 168 D CB 2.372 43.202 40.800 0.049 0.000 1.480 168 D HN -0.155 nan 8.370 nan 0.000 0.442 169 I N 3.738 124.337 120.570 0.048 0.000 2.359 169 I HA 0.125 4.295 4.170 -0.001 0.000 0.284 169 I C 1.713 177.871 176.117 0.068 0.000 1.018 169 I CA -0.661 60.671 61.300 0.053 0.000 1.173 169 I CB 1.507 39.524 38.000 0.027 0.000 1.326 169 I HN 0.500 nan 8.210 nan 0.000 0.462 170 H N 5.033 124.105 119.070 0.003 0.000 2.319 170 H HA -0.169 4.386 4.556 -0.001 0.000 0.297 170 H C 0.899 176.228 175.328 0.002 0.000 1.097 170 H CA 1.982 58.032 56.048 0.003 0.000 1.285 170 H CB 0.619 30.382 29.762 0.002 0.000 1.368 170 H HN 0.588 nan 8.280 nan 0.000 0.495 171 E N 0.153 120.364 120.200 0.018 0.000 2.494 171 E HA 0.106 4.456 4.350 -0.001 0.000 0.193 171 E C 1.846 178.419 176.600 -0.045 0.000 1.074 171 E CA 0.447 56.826 56.400 -0.035 0.000 0.867 171 E CB 0.027 29.748 29.700 0.036 0.000 0.924 171 E HN 0.466 nan 8.360 nan 0.000 0.502 172 A N 1.108 123.902 122.820 -0.043 0.000 1.927 172 A HA -0.345 3.974 4.320 -0.001 0.000 0.220 172 A C 1.913 179.476 177.584 -0.034 0.000 1.185 172 A CA 1.895 53.915 52.037 -0.028 0.000 0.639 172 A CB -0.366 18.622 19.000 -0.019 0.000 0.820 172 A HN 0.309 nan 8.150 nan 0.000 0.451 173 E N -1.080 119.086 120.200 -0.057 0.000 2.051 173 E HA -0.146 4.204 4.350 -0.001 0.000 0.192 173 E C 2.140 178.720 176.600 -0.035 0.000 0.991 173 E CA 1.667 58.038 56.400 -0.047 0.000 0.799 173 E CB -0.444 29.217 29.700 -0.065 0.000 0.748 173 E HN 0.651 nan 8.360 nan 0.000 0.449 174 T N 1.584 116.115 114.554 -0.039 0.000 2.746 174 T HA -0.128 4.221 4.350 -0.001 0.000 0.267 174 T C 2.029 176.723 174.700 -0.011 0.000 1.039 174 T CA 0.932 63.019 62.100 -0.022 0.000 1.142 174 T CB -0.220 68.638 68.868 -0.018 0.000 0.866 174 T HN 0.104 nan 8.240 nan 0.000 0.444 175 I N 1.485 122.049 120.570 -0.011 0.000 2.163 175 I HA -0.206 3.964 4.170 -0.001 0.000 0.243 175 I C 2.740 178.855 176.117 -0.003 0.000 1.085 175 I CA 1.001 62.299 61.300 -0.004 0.000 1.347 175 I CB -0.413 37.584 38.000 -0.004 0.000 1.044 175 I HN 0.206 nan 8.210 nan 0.000 0.408 176 N N 0.531 119.227 118.700 -0.005 0.000 2.104 176 N HA -0.159 4.581 4.740 -0.001 0.000 0.190 176 N C 1.824 177.334 175.510 -0.001 0.000 1.024 176 N CA 2.004 55.053 53.050 -0.002 0.000 0.853 176 N CB -0.184 38.301 38.487 -0.003 0.000 1.008 176 N HN 0.309 nan 8.380 nan 0.000 0.424 177 T N 1.987 116.539 114.554 -0.004 0.000 2.684 177 T HA -0.080 4.270 4.350 -0.001 0.000 0.267 177 T C 2.130 176.831 174.700 0.002 0.000 1.036 177 T CA 0.786 62.884 62.100 -0.002 0.000 1.148 177 T CB -0.247 68.618 68.868 -0.005 0.000 0.863 177 T HN 0.186 nan 8.240 nan 0.000 0.436 178 L N 0.229 121.453 121.223 0.002 0.000 2.046 178 L HA -0.067 4.273 4.340 -0.001 0.000 0.208 178 L C 2.464 179.338 176.870 0.007 0.000 1.077 178 L CA 1.221 56.065 54.840 0.006 0.000 0.747 178 L CB -0.597 41.466 42.059 0.007 0.000 0.896 178 L HN 0.292 nan 8.230 nan 0.000 0.432 179 I N -0.247 120.327 120.570 0.007 0.000 2.226 179 I HA -0.301 3.868 4.170 -0.001 0.000 0.245 179 I C 2.382 178.505 176.117 0.010 0.000 1.100 179 I CA 1.404 62.709 61.300 0.009 0.000 1.374 179 I CB -0.341 37.664 38.000 0.009 0.000 1.057 179 I HN 0.206 nan 8.210 nan 0.000 0.413 180 K N 0.625 121.029 120.400 0.008 0.000 2.280 180 K HA -0.085 4.234 4.320 -0.001 0.000 0.202 180 K C 1.065 177.669 176.600 0.007 0.000 1.047 180 K CA 0.847 57.138 56.287 0.007 0.000 0.942 180 K CB -0.199 32.304 32.500 0.005 0.000 0.739 180 K HN 0.408 nan 8.250 nan 0.000 0.457 181 N N 1.458 120.162 118.700 0.007 0.000 2.276 181 N HA -0.056 4.684 4.740 -0.001 0.000 0.212 181 N C -0.767 174.747 175.510 0.008 0.000 1.127 181 N CA 0.196 53.249 53.050 0.007 0.000 0.834 181 N CB 0.476 38.966 38.487 0.006 0.000 1.014 181 N HN 0.090 nan 8.380 nan 0.000 0.491 182 D N 0.980 121.386 120.400 0.009 0.000 2.699 182 D HA -0.171 4.469 4.640 -0.001 0.000 0.239 182 D C -0.921 175.386 176.300 0.011 0.000 1.136 182 D CA 0.609 54.615 54.000 0.010 0.000 0.668 182 D CB -1.291 39.514 40.800 0.008 0.000 1.060 182 D HN 0.365 nan 8.370 nan 0.000 0.429 183 I N 1.029 121.606 120.570 0.012 0.000 2.406 183 I HA 0.321 4.491 4.170 -0.001 0.000 0.290 183 I C 0.858 176.985 176.117 0.016 0.000 0.999 183 I CA -1.143 60.165 61.300 0.014 0.000 1.124 183 I CB 1.462 39.470 38.000 0.013 0.000 1.289 183 I HN -0.010 nan 8.210 nan 0.000 0.441 184 I N 5.948 126.529 120.570 0.019 0.000 2.578 184 I HA 0.026 4.195 4.170 -0.001 0.000 0.286 184 I C 0.655 176.786 176.117 0.024 0.000 1.126 184 I CA 0.207 61.520 61.300 0.022 0.000 1.380 184 I CB 0.112 38.126 38.000 0.024 0.000 1.408 184 I HN 0.596 nan 8.210 nan 0.000 0.532 185 T N 4.913 119.480 114.554 0.021 0.000 2.867 185 T HA 0.680 5.030 4.350 -0.001 0.000 0.282 185 T C -0.317 174.401 174.700 0.030 0.000 1.000 185 T CA -0.710 61.404 62.100 0.023 0.000 1.042 185 T CB 1.710 70.587 68.868 0.015 0.000 0.973 185 T HN 0.320 nan 8.240 nan 0.000 0.465 186 I N 3.294 123.889 120.570 0.041 0.000 2.382 186 I HA 0.461 4.631 4.170 -0.001 0.000 0.285 186 I C 0.144 176.290 176.117 0.049 0.000 1.007 186 I CA -0.520 60.819 61.300 0.064 0.000 1.142 186 I CB 1.461 39.517 38.000 0.094 0.000 1.289 186 I HN 0.966 nan 8.210 nan 0.000 0.453 187 S N 2.576 118.287 115.700 0.018 0.000 2.685 187 S HA 0.448 4.918 4.470 -0.001 0.000 0.282 187 S C -0.031 174.524 174.600 -0.075 0.000 1.159 187 S CA -0.757 57.434 58.200 -0.015 0.000 0.833 187 S CB 1.861 65.055 63.200 -0.010 0.000 1.151 187 S HN 0.734 nan 8.310 nan 0.000 0.485 188 C N 0.487 119.738 119.300 -0.082 0.000 4.454 188 C HA -0.015 4.445 4.460 -0.001 0.000 0.298 188 C C 1.172 176.014 174.990 -0.247 0.000 1.384 188 C CA 0.307 59.254 59.018 -0.117 0.000 2.002 188 C CB -2.451 25.233 27.740 -0.093 0.000 1.249 188 C HN 1.366 nan 8.230 nan 0.000 0.783 189 G N -0.269 108.349 108.800 -0.304 0.000 2.299 189 G HA2 0.487 4.446 3.960 -0.001 0.000 0.256 189 G HA3 0.487 4.446 3.960 -0.001 0.000 0.256 189 G C 1.080 175.775 174.900 -0.343 0.000 1.259 189 G CA 0.694 45.425 45.100 -0.615 0.000 0.943 189 G HN 2.224 nan 8.290 nan 0.000 0.479 190 G N 0.989 109.571 108.800 -0.363 0.000 2.198 190 G HA2 0.164 4.124 3.960 -0.001 0.000 0.260 190 G HA3 0.164 4.124 3.960 -0.001 0.000 0.260 190 G C 1.414 176.256 174.900 -0.095 0.000 1.025 190 G CA 0.953 45.983 45.100 -0.116 0.000 0.769 190 G HN 2.555 nan 8.290 nan 0.000 0.507 191 G N -1.980 106.744 108.800 -0.125 0.000 2.199 191 G HA2 0.429 4.389 3.960 -0.001 0.000 0.254 191 G HA3 0.429 4.389 3.960 -0.001 0.000 0.254 191 G C 1.597 176.461 174.900 -0.059 0.000 0.982 191 G CA 0.785 45.842 45.100 -0.072 0.000 0.632 191 G HN 2.994 nan 8.290 nan 0.000 0.529 192 G N -0.901 107.854 108.800 -0.075 0.000 2.712 192 G HA2 0.153 4.113 3.960 -0.001 0.000 0.686 192 G HA3 0.153 4.113 3.960 -0.001 0.000 0.686 192 G C -0.176 174.708 174.900 -0.028 0.000 1.181 192 G CA -0.302 44.769 45.100 -0.047 0.000 0.762 192 G HN 1.274 nan 8.290 nan 0.000 0.641 193 I N 3.558 124.116 120.570 -0.019 0.000 2.578 193 I HA 0.141 4.311 4.170 -0.001 0.000 0.286 193 I C -1.238 174.879 176.117 0.000 0.000 1.126 193 I CA -1.133 60.161 61.300 -0.011 0.000 1.380 193 I CB 0.581 38.573 38.000 -0.012 0.000 1.408 193 I HN 0.281 nan 8.210 nan 0.000 0.532 194 P HA 0.019 nan 4.420 nan 0.000 0.261 194 P C -0.508 176.816 177.300 0.039 0.000 1.203 194 P CA 0.350 63.472 63.100 0.037 0.000 0.767 194 P CB 1.236 32.970 31.700 0.057 0.000 0.785 195 V N 4.992 124.927 119.914 0.036 0.000 2.962 195 V HA 0.492 4.612 4.120 -0.001 0.000 0.313 195 V C -0.322 175.788 176.094 0.026 0.000 1.099 195 V CA -0.823 61.485 62.300 0.014 0.000 0.971 195 V CB 2.978 34.789 31.823 -0.020 0.000 1.028 195 V HN 0.250 nan 8.190 nan 0.000 0.430 196 V N 2.916 122.832 119.914 0.004 0.000 2.841 196 V HA 0.967 5.087 4.120 -0.001 0.000 0.310 196 V C 0.273 176.358 176.094 -0.016 0.000 1.090 196 V CA 0.302 62.603 62.300 0.001 0.000 0.930 196 V CB 1.490 33.302 31.823 -0.018 0.000 1.014 196 V HN 1.553 nan 8.190 nan 0.000 0.425 197 G N 2.688 111.483 108.800 -0.008 0.000 2.829 197 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.628 197 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.628 197 G C 0.416 175.311 174.900 -0.007 0.000 1.412 197 G CA 0.671 45.764 45.100 -0.011 0.000 0.864 197 G HN 0.929 nan 8.290 nan 0.000 0.544 198 Q N -0.446 119.352 119.800 -0.004 0.000 2.167 198 Q HA -0.096 4.244 4.340 -0.001 0.000 0.202 198 Q C 2.099 178.092 176.000 -0.011 0.000 0.970 198 Q CA 2.212 58.017 55.803 0.003 0.000 0.855 198 Q CB -0.065 28.676 28.738 0.006 0.000 0.911 198 Q HN 0.666 nan 8.270 nan 0.000 0.438 199 E N 0.207 120.394 120.200 -0.022 0.000 2.435 199 E HA 0.064 4.413 4.350 -0.001 0.000 0.195 199 E C 0.137 176.703 176.600 -0.057 0.000 1.029 199 E CA 0.212 56.592 56.400 -0.034 0.000 0.865 199 E CB 0.065 29.748 29.700 -0.029 0.000 0.833 199 E HN 0.312 nan 8.360 nan 0.000 0.510 200 L N 0.679 121.867 121.223 -0.058 0.000 3.533 200 L HA -0.276 4.064 4.340 -0.001 0.000 0.477 200 L C -0.634 176.199 176.870 -0.063 0.000 1.306 200 L CA 0.215 55.008 54.840 -0.078 0.000 0.850 200 L CB -1.525 40.438 42.059 -0.160 0.000 1.654 200 L HN 0.152 nan 8.230 nan 0.000 0.863 201 K N 1.040 121.413 120.400 -0.046 0.000 2.379 201 K HA 0.365 4.685 4.320 -0.001 0.000 0.284 201 K C 1.055 177.636 176.600 -0.033 0.000 1.044 201 K CA 0.425 56.687 56.287 -0.041 0.000 0.974 201 K CB 0.742 33.217 32.500 -0.042 0.000 0.962 201 K HN 0.304 nan 8.250 nan 0.000 0.474 202 G N 1.775 110.558 108.800 -0.028 0.000 2.441 202 G HA2 0.337 4.296 3.960 -0.001 0.000 0.243 202 G HA3 0.337 4.296 3.960 -0.001 0.000 0.243 202 G C -0.126 174.770 174.900 -0.005 0.000 1.281 202 G CA -0.532 44.560 45.100 -0.013 0.000 0.854 202 G HN 0.433 nan 8.290 nan 0.000 0.560 203 V N -0.017 119.912 119.914 0.025 0.000 3.046 203 V HA 0.689 4.808 4.120 -0.001 0.000 0.316 203 V C -0.275 175.872 176.094 0.088 0.000 1.104 203 V CA -1.449 60.878 62.300 0.046 0.000 1.006 203 V CB 2.130 33.997 31.823 0.074 0.000 1.058 203 V HN 0.670 nan 8.190 nan 0.000 0.440 204 E N 1.119 121.384 120.200 0.108 0.000 2.052 204 E HA 0.707 5.057 4.350 -0.001 0.000 0.283 204 E C -0.164 176.523 176.600 0.146 0.000 1.071 204 E CA 0.508 56.966 56.400 0.097 0.000 0.851 204 E CB 0.682 30.423 29.700 0.068 0.000 1.066 204 E HN 1.284 nan 8.360 nan 0.000 0.396 205 A N 2.469 125.335 122.820 0.077 0.000 2.490 205 A HA 0.545 4.864 4.320 -0.001 0.000 0.292 205 A C -1.699 175.871 177.584 -0.024 0.000 1.047 205 A CA -0.680 51.363 52.037 0.010 0.000 0.632 205 A CB 1.337 20.320 19.000 -0.029 0.000 1.323 205 A HN 0.274 nan 8.150 nan 0.000 0.448 206 V N 1.361 121.238 119.914 -0.062 0.000 2.532 206 V HA 0.371 4.490 4.120 -0.001 0.000 0.294 206 V C -0.504 175.551 176.094 -0.064 0.000 1.036 206 V CA -0.145 62.125 62.300 -0.051 0.000 0.876 206 V CB 1.324 33.119 31.823 -0.046 0.000 1.012 206 V HN 0.712 nan 8.190 nan 0.000 0.432 207 I N 2.722 123.262 120.570 -0.049 0.000 2.638 207 I HA 0.251 4.421 4.170 -0.001 0.000 0.286 207 I C 0.408 176.520 176.117 -0.008 0.000 1.088 207 I CA -0.159 61.118 61.300 -0.039 0.000 1.397 207 I CB 0.722 38.707 38.000 -0.025 0.000 1.414 207 I HN 0.563 nan 8.210 nan 0.000 0.566 208 D N 4.150 124.572 120.400 0.037 0.000 2.383 208 D HA 0.023 4.663 4.640 -0.001 0.000 0.252 208 D C 1.180 177.515 176.300 0.058 0.000 1.166 208 D CA -0.262 53.785 54.000 0.078 0.000 0.879 208 D CB 1.020 41.946 40.800 0.209 0.000 1.164 208 D HN 0.547 nan 8.370 nan 0.000 0.462 209 K N 3.042 123.441 120.400 -0.001 0.000 2.044 209 K HA -0.243 4.076 4.320 -0.001 0.000 0.210 209 K C 0.833 177.393 176.600 -0.067 0.000 1.049 209 K CA 1.365 57.626 56.287 -0.043 0.000 0.927 209 K CB -0.152 32.318 32.500 -0.050 0.000 0.713 209 K HN 0.342 nan 8.250 nan 0.000 0.443 210 D N 0.593 120.930 120.400 -0.106 0.000 2.104 210 D HA -0.147 4.493 4.640 -0.001 0.000 0.194 210 D C 1.896 178.018 176.300 -0.298 0.000 0.994 210 D CA 1.283 55.135 54.000 -0.246 0.000 0.830 210 D CB -0.357 40.222 40.800 -0.368 0.000 0.959 210 D HN 0.247 nan 8.370 nan 0.000 0.452 211 F N 1.193 121.109 119.950 -0.057 0.000 2.325 211 F HA 0.040 4.566 4.527 -0.001 0.000 0.299 211 F C 2.458 178.230 175.800 -0.047 0.000 1.090 211 F CA 0.597 58.570 58.000 -0.046 0.000 1.392 211 F CB -0.458 38.519 39.000 -0.038 0.000 1.053 211 F HN -0.092 nan 8.300 nan 0.000 0.521 212 A N -0.629 122.245 122.820 0.091 0.000 1.897 212 A HA -0.127 4.192 4.320 -0.001 0.000 0.215 212 A C 2.376 179.947 177.584 -0.020 0.000 1.181 212 A CA 1.864 53.918 52.037 0.030 0.000 0.620 212 A CB -1.025 17.972 19.000 -0.006 0.000 0.821 212 A HN 0.267 nan 8.150 nan 0.000 0.443 213 S N -0.310 115.350 115.700 -0.068 0.000 2.382 213 S HA -0.154 4.315 4.470 -0.001 0.000 0.228 213 S C 1.963 176.476 174.600 -0.146 0.000 1.027 213 S CA 1.208 59.338 58.200 -0.115 0.000 0.991 213 S CB -0.266 62.844 63.200 -0.150 0.000 0.823 213 S HN 0.628 nan 8.310 nan 0.000 0.469 214 E N 1.640 121.763 120.200 -0.129 0.000 2.051 214 E HA -0.163 4.187 4.350 -0.001 0.000 0.192 214 E C 1.931 178.531 176.600 -0.000 0.000 0.991 214 E CA 1.060 57.395 56.400 -0.109 0.000 0.799 214 E CB -0.082 29.600 29.700 -0.030 0.000 0.748 214 E HN 0.179 nan 8.360 nan 0.000 0.449 215 K N 0.669 121.092 120.400 0.039 0.000 2.057 215 K HA -0.138 4.182 4.320 -0.001 0.000 0.207 215 K C 2.312 178.931 176.600 0.031 0.000 1.049 215 K CA 0.527 56.848 56.287 0.057 0.000 0.931 215 K CB -0.794 31.740 32.500 0.056 0.000 0.714 215 K HN 0.162 nan 8.250 nan 0.000 0.440 216 L N 1.175 122.394 121.223 -0.006 0.000 2.012 216 L HA -0.175 4.165 4.340 -0.001 0.000 0.210 216 L C 2.174 179.035 176.870 -0.016 0.000 1.073 216 L CA 2.218 57.048 54.840 -0.017 0.000 0.748 216 L CB -0.881 41.152 42.059 -0.043 0.000 0.891 216 L HN 0.170 nan 8.230 nan 0.000 0.431 217 A N -1.055 121.727 122.820 -0.063 0.000 1.940 217 A HA -0.248 4.072 4.320 -0.001 0.000 0.219 217 A C 2.142 179.812 177.584 0.143 0.000 1.176 217 A CA 1.973 53.972 52.037 -0.063 0.000 0.631 217 A CB -0.602 18.138 19.000 -0.434 0.000 0.814 217 A HN 0.654 nan 8.150 nan 0.000 0.446 218 E N -0.200 120.099 120.200 0.164 0.000 2.006 218 E HA -0.117 4.232 4.350 -0.001 0.000 0.192 218 E C 1.965 178.622 176.600 0.095 0.000 0.993 218 E CA 1.202 57.704 56.400 0.171 0.000 0.808 218 E CB -0.360 29.424 29.700 0.140 0.000 0.764 218 E HN 0.603 nan 8.360 nan 0.000 0.449 219 L N 0.784 122.044 121.223 0.062 0.000 2.189 219 L HA -0.170 4.170 4.340 -0.001 0.000 0.214 219 L C 2.318 179.206 176.870 0.031 0.000 1.097 219 L CA 0.600 55.462 54.840 0.037 0.000 0.764 219 L CB -0.263 41.811 42.059 0.024 0.000 0.900 219 L HN 0.044 nan 8.230 nan 0.000 0.436 220 V N -1.088 118.847 119.914 0.036 0.000 3.506 220 V HA -0.073 4.046 4.120 -0.001 0.000 0.263 220 V C 0.498 176.619 176.094 0.043 0.000 1.203 220 V CA 0.710 63.027 62.300 0.028 0.000 1.133 220 V CB -0.320 31.511 31.823 0.013 0.000 0.802 220 V HN 0.623 nan 8.190 nan 0.000 0.459 221 D N 0.090 120.533 120.400 0.071 0.000 2.716 221 D HA -0.161 4.478 4.640 -0.001 0.000 0.239 221 D C 0.266 176.624 176.300 0.096 0.000 1.125 221 D CA 0.641 54.691 54.000 0.083 0.000 0.681 221 D CB -0.800 40.028 40.800 0.048 0.000 1.070 221 D HN 0.608 nan 8.370 nan 0.000 0.432 222 A N 0.173 123.071 122.820 0.129 0.000 2.346 222 A HA 0.330 4.650 4.320 -0.001 0.000 0.252 222 A C 1.291 178.993 177.584 0.197 0.000 1.089 222 A CA 0.301 52.404 52.037 0.111 0.000 0.797 222 A CB 0.479 19.498 19.000 0.033 0.000 1.047 222 A HN 0.329 nan 8.150 nan 0.000 0.494 223 D N -0.300 120.179 120.400 0.132 0.000 2.277 223 D HA 0.309 4.949 4.640 -0.001 0.000 0.209 223 D C 0.500 176.927 176.300 0.211 0.000 0.970 223 D CA 1.610 55.690 54.000 0.134 0.000 0.874 223 D CB 0.275 41.107 40.800 0.053 0.000 0.982 223 D HN 0.669 nan 8.370 nan 0.000 0.504 224 A N 0.488 123.398 122.820 0.150 0.000 2.520 224 A HA 0.535 4.855 4.320 -0.001 0.000 0.298 224 A C -1.751 175.750 177.584 -0.138 0.000 1.051 224 A CA -0.606 51.506 52.037 0.125 0.000 0.690 224 A CB 1.748 20.755 19.000 0.013 0.000 1.281 224 A HN 0.056 nan 8.150 nan 0.000 0.402 225 L N 2.611 123.665 121.223 -0.283 0.000 2.280 225 L HA 0.673 5.013 4.340 -0.001 0.000 0.287 225 L C -0.991 175.735 176.870 -0.239 0.000 1.023 225 L CA -0.303 54.240 54.840 -0.495 0.000 0.819 225 L CB 1.500 43.013 42.059 -0.910 0.000 1.212 225 L HN 0.425 nan 8.230 nan 0.000 0.420 226 V N 6.643 126.438 119.914 -0.199 0.000 2.350 226 V HA 0.419 4.539 4.120 -0.001 0.000 0.276 226 V C 0.088 176.095 176.094 -0.146 0.000 1.028 226 V CA -0.539 61.676 62.300 -0.142 0.000 0.860 226 V CB 1.160 32.917 31.823 -0.110 0.000 0.990 226 V HN 0.490 nan 8.190 nan 0.000 0.453 227 I N 6.202 126.687 120.570 -0.140 0.000 2.321 227 I HA 0.400 4.569 4.170 -0.001 0.000 0.291 227 I C 0.061 176.107 176.117 -0.119 0.000 0.998 227 I CA -0.367 60.847 61.300 -0.143 0.000 1.227 227 I CB 1.465 39.368 38.000 -0.162 0.000 1.368 227 I HN 0.411 nan 8.210 nan 0.000 0.466 228 L N 6.109 127.270 121.223 -0.104 0.000 2.375 228 L HA 0.534 4.873 4.340 -0.001 0.000 0.271 228 L C 0.341 177.157 176.870 -0.089 0.000 1.107 228 L CA -0.036 54.748 54.840 -0.093 0.000 0.806 228 L CB 1.313 43.328 42.059 -0.073 0.000 1.146 228 L HN 0.605 nan 8.230 nan 0.000 0.447 229 T N 0.187 114.685 114.554 -0.093 0.000 2.864 229 T HA 0.260 4.609 4.350 -0.001 0.000 0.299 229 T C 0.819 175.466 174.700 -0.088 0.000 1.166 229 T CA -0.125 61.924 62.100 -0.085 0.000 1.007 229 T CB 1.812 70.627 68.868 -0.088 0.000 1.219 229 T HN 0.731 nan 8.240 nan 0.000 0.506 230 G N 0.402 109.156 108.800 -0.077 0.000 2.484 230 G HA2 0.230 4.190 3.960 -0.001 0.000 0.218 230 G HA3 0.230 4.190 3.960 -0.001 0.000 0.218 230 G C 0.533 175.380 174.900 -0.088 0.000 1.130 230 G CA 0.818 45.873 45.100 -0.076 0.000 0.784 230 G HN 0.801 nan 8.290 nan 0.000 0.543 231 V N -0.734 119.125 119.914 -0.090 0.000 2.715 231 V HA 0.605 4.725 4.120 -0.001 0.000 0.310 231 V C -1.198 174.837 176.094 -0.099 0.000 1.054 231 V CA -1.634 60.616 62.300 -0.084 0.000 0.928 231 V CB 1.840 33.622 31.823 -0.069 0.000 1.007 231 V HN 0.248 nan 8.190 nan 0.000 0.437 232 D N 2.486 122.810 120.400 -0.127 0.000 2.312 232 D HA 0.587 5.227 4.640 -0.001 0.000 0.252 232 D C -1.088 175.110 176.300 -0.170 0.000 1.150 232 D CA -0.047 53.802 54.000 -0.251 0.000 0.870 232 D CB 0.394 40.965 40.800 -0.382 0.000 1.153 232 D HN 0.766 nan 8.370 nan 0.000 0.457 233 Y N -0.855 119.413 120.300 -0.053 0.000 2.558 233 Y HA -0.161 4.389 4.550 -0.000 0.000 0.021 233 Y C -0.675 175.195 175.900 -0.051 0.000 1.764 233 Y CA -0.865 57.209 58.100 -0.044 0.000 1.384 233 Y CB -0.818 37.623 38.460 -0.032 0.000 2.034 233 Y HN 0.416 nan 8.280 nan 0.000 0.261 234 V N 3.708 123.699 119.914 0.129 0.000 2.432 234 V HA 0.324 4.444 4.120 -0.001 0.000 0.271 234 V C 0.378 176.494 176.094 0.037 0.000 1.046 234 V CA -0.555 61.775 62.300 0.049 0.000 0.945 234 V CB 0.977 32.812 31.823 0.020 0.000 0.992 234 V HN 0.825 nan 8.190 nan 0.000 0.471 235 C N 6.765 126.083 119.300 0.031 0.000 2.405 235 C HA 0.669 5.129 4.460 -0.001 0.000 0.365 235 C C 0.289 175.287 174.990 0.013 0.000 1.233 235 C CA -0.699 58.333 59.018 0.024 0.000 2.230 235 C CB 0.222 28.003 27.740 0.069 0.000 2.443 235 C HN 0.849 nan 8.230 nan 0.000 0.556 236 I N 0.009 120.549 120.570 -0.050 0.000 2.740 236 I HA 0.583 4.753 4.170 -0.001 0.000 0.303 236 I C -0.159 175.974 176.117 0.026 0.000 1.044 236 I CA -0.613 60.631 61.300 -0.093 0.000 1.064 236 I CB 1.138 38.861 38.000 -0.462 0.000 1.249 236 I HN 0.750 nan 8.210 nan 0.000 0.433 237 N N 2.605 121.381 118.700 0.125 0.000 2.721 237 N HA -0.311 4.428 4.740 -0.001 0.000 0.249 237 N C 0.358 175.924 175.510 0.093 0.000 1.072 237 N CA 1.134 54.253 53.050 0.114 0.000 0.710 237 N CB -1.509 37.031 38.487 0.088 0.000 0.993 237 N HN 0.836 nan 8.380 nan 0.000 0.547 238 Y N 0.208 120.517 120.300 0.015 0.000 1.875 238 Y HA -0.359 4.191 4.550 -0.001 0.000 0.228 238 Y C 2.257 178.160 175.900 0.004 0.000 1.151 238 Y CA 2.637 60.742 58.100 0.008 0.000 1.033 238 Y CB -1.044 37.425 38.460 0.014 0.000 0.862 238 Y HN 0.230 nan 8.280 nan 0.000 0.518 239 G N 0.794 109.254 108.800 -0.567 0.000 2.679 239 G HA2 -0.032 3.927 3.960 -0.001 0.000 0.212 239 G HA3 -0.032 3.927 3.960 -0.001 0.000 0.212 239 G C 0.569 175.313 174.900 -0.260 0.000 1.137 239 G CA 0.109 44.861 45.100 -0.579 0.000 0.787 239 G HN 0.371 nan 8.290 nan 0.000 0.534 240 K N 0.177 120.489 120.400 -0.146 0.000 2.107 240 K HA 0.238 4.558 4.320 -0.001 0.000 0.251 240 K C -1.872 174.688 176.600 -0.066 0.000 1.012 240 K CA -1.706 54.534 56.287 -0.078 0.000 0.920 240 K CB 0.938 33.420 32.500 -0.030 0.000 1.033 240 K HN -0.224 nan 8.250 nan 0.000 0.478 241 P HA -0.075 nan 4.420 nan 0.000 0.239 241 P C -0.400 176.888 177.300 -0.020 0.000 1.184 241 P CA 1.003 64.082 63.100 -0.034 0.000 0.760 241 P CB 0.211 31.896 31.700 -0.026 0.000 0.884 242 D N -0.595 119.799 120.400 -0.010 0.000 2.328 242 D HA -0.027 4.613 4.640 -0.001 0.000 0.221 242 D C 0.472 176.770 176.300 -0.003 0.000 1.072 242 D CA 0.113 54.116 54.000 0.005 0.000 0.850 242 D CB 0.095 40.914 40.800 0.032 0.000 0.922 242 D HN 0.336 nan 8.370 nan 0.000 0.516 243 E N 2.263 122.457 120.200 -0.011 0.000 2.652 243 E HA -0.076 4.274 4.350 -0.001 0.000 0.255 243 E C -0.195 176.396 176.600 -0.014 0.000 0.952 243 E CA 0.671 57.071 56.400 0.001 0.000 0.947 243 E CB 0.437 30.138 29.700 0.001 0.000 0.912 243 E HN -0.038 nan 8.360 nan 0.000 0.489 244 K N 3.874 124.256 120.400 -0.030 0.000 2.523 244 K HA 0.172 4.491 4.320 -0.001 0.000 0.257 244 K C -1.181 175.367 176.600 -0.087 0.000 0.932 244 K CA -0.632 55.617 56.287 -0.063 0.000 0.812 244 K CB 1.408 33.864 32.500 -0.074 0.000 1.326 244 K HN 0.529 nan 8.250 nan 0.000 0.433 245 Q N 2.930 122.659 119.800 -0.119 0.000 2.260 245 Q HA 0.286 4.625 4.340 -0.001 0.000 0.242 245 Q C 0.764 176.676 176.000 -0.147 0.000 0.932 245 Q CA -0.344 55.365 55.803 -0.156 0.000 0.891 245 Q CB 1.539 30.056 28.738 -0.369 0.000 1.222 245 Q HN 0.564 nan 8.270 nan 0.000 0.453 246 L N 0.538 121.713 121.223 -0.080 0.000 2.298 246 L HA -0.065 4.275 4.340 -0.001 0.000 0.209 246 L C 1.477 178.355 176.870 0.015 0.000 1.084 246 L CA 0.930 55.755 54.840 -0.025 0.000 0.816 246 L CB -0.579 41.485 42.059 0.008 0.000 0.967 246 L HN 1.123 nan 8.230 nan 0.000 0.460 247 T N -1.808 112.772 114.554 0.043 0.000 13.631 247 T HA -0.427 3.923 4.350 -0.001 0.000 0.419 247 T C 0.571 175.341 174.700 0.116 0.000 1.441 247 T CA 1.565 63.735 62.100 0.117 0.000 2.348 247 T CB -1.256 67.597 68.868 -0.025 0.000 2.787 247 T HN 0.386 nan 8.240 nan 0.000 0.502 248 N N 2.379 121.123 118.700 0.074 0.000 2.426 248 N HA 0.535 5.274 4.740 -0.001 0.000 0.257 248 N C -0.463 175.088 175.510 0.069 0.000 1.002 248 N CA -0.097 52.993 53.050 0.067 0.000 0.942 248 N CB 1.629 40.146 38.487 0.051 0.000 1.112 248 N HN 0.798 nan 8.380 nan 0.000 0.499 249 V N -0.063 119.896 119.914 0.075 0.000 2.876 249 V HA 0.585 4.705 4.120 -0.001 0.000 0.312 249 V C 0.132 176.267 176.094 0.068 0.000 1.085 249 V CA -0.743 61.611 62.300 0.091 0.000 0.945 249 V CB 1.676 33.583 31.823 0.141 0.000 1.017 249 V HN 0.344 nan 8.190 nan 0.000 0.428 250 T N 1.939 116.530 114.554 0.061 0.000 2.928 250 T HA 0.427 4.777 4.350 -0.001 0.000 0.284 250 T C 1.254 175.983 174.700 0.049 0.000 1.008 250 T CA -0.180 61.944 62.100 0.040 0.000 1.057 250 T CB 1.809 70.690 68.868 0.022 0.000 1.018 250 T HN 0.614 nan 8.240 nan 0.000 0.493 251 V N 1.855 121.791 119.914 0.036 0.000 2.324 251 V HA -0.240 3.880 4.120 -0.001 0.000 0.250 251 V C 2.741 178.863 176.094 0.046 0.000 1.060 251 V CA 2.431 64.757 62.300 0.043 0.000 1.042 251 V CB -1.185 30.653 31.823 0.026 0.000 0.650 251 V HN 1.070 nan 8.190 nan 0.000 0.450 252 A N -0.413 122.422 122.820 0.024 0.000 1.908 252 A HA -0.269 4.050 4.320 -0.001 0.000 0.218 252 A C 2.170 179.748 177.584 -0.011 0.000 1.181 252 A CA 2.025 54.066 52.037 0.007 0.000 0.627 252 A CB -0.462 18.534 19.000 -0.007 0.000 0.818 252 A HN 0.668 nan 8.150 nan 0.000 0.445 253 E N -0.230 119.965 120.200 -0.008 0.000 2.072 253 E HA -0.125 4.224 4.350 -0.001 0.000 0.191 253 E C 1.974 178.580 176.600 0.009 0.000 0.985 253 E CA 1.034 57.394 56.400 -0.066 0.000 0.801 253 E CB -0.297 29.407 29.700 0.008 0.000 0.750 253 E HN 0.618 nan 8.360 nan 0.000 0.452 254 L N 1.213 122.541 121.223 0.175 0.000 2.046 254 L HA -0.182 4.157 4.340 -0.001 0.000 0.208 254 L C 2.492 179.554 176.870 0.320 0.000 1.077 254 L CA 0.913 55.959 54.840 0.345 0.000 0.747 254 L CB -0.303 41.890 42.059 0.223 0.000 0.896 254 L HN 0.107 nan 8.230 nan 0.000 0.432 255 E N -0.045 120.253 120.200 0.164 0.000 2.110 255 E HA -0.271 4.079 4.350 -0.001 0.000 0.193 255 E C 1.931 178.586 176.600 0.091 0.000 0.988 255 E CA 1.194 57.674 56.400 0.133 0.000 0.804 255 E CB -0.000 29.742 29.700 0.072 0.000 0.745 255 E HN 0.433 nan 8.360 nan 0.000 0.458 256 E N 0.060 120.255 120.200 -0.009 0.000 2.038 256 E HA -0.200 4.150 4.350 -0.001 0.000 0.195 256 E C 1.909 178.484 176.600 -0.042 0.000 1.000 256 E CA 1.283 57.621 56.400 -0.105 0.000 0.803 256 E CB -0.289 29.231 29.700 -0.300 0.000 0.750 256 E HN 0.250 nan 8.360 nan 0.000 0.448 257 Y N 0.790 121.118 120.300 0.048 0.000 2.224 257 Y HA -0.134 4.415 4.550 -0.001 0.000 0.289 257 Y C 2.330 178.159 175.900 -0.119 0.000 1.146 257 Y CA 1.549 59.620 58.100 -0.048 0.000 1.182 257 Y CB -0.544 37.810 38.460 -0.176 0.000 0.983 257 Y HN 0.057 nan 8.280 nan 0.000 0.524 258 K N 0.482 121.013 120.400 0.219 0.000 2.002 258 K HA -0.297 4.022 4.320 -0.001 0.000 0.209 258 K C 2.274 178.943 176.600 0.114 0.000 1.048 258 K CA 1.884 58.316 56.287 0.242 0.000 0.930 258 K CB -0.300 32.445 32.500 0.408 0.000 0.714 258 K HN 0.375 nan 8.250 nan 0.000 0.438 259 Q N -0.126 119.734 119.800 0.100 0.000 2.181 259 Q HA -0.117 4.223 4.340 -0.001 0.000 0.205 259 Q C 1.094 177.108 176.000 0.024 0.000 0.980 259 Q CA 1.453 57.289 55.803 0.055 0.000 0.862 259 Q CB -0.138 28.624 28.738 0.041 0.000 0.905 259 Q HN 0.433 nan 8.270 nan 0.000 0.429 260 A N 0.032 122.873 122.820 0.035 0.000 2.310 260 A HA 0.312 4.632 4.320 -0.001 0.000 0.230 260 A C 1.082 178.574 177.584 -0.154 0.000 1.294 260 A CA 0.506 52.537 52.037 -0.010 0.000 0.898 260 A CB -0.898 18.169 19.000 0.113 0.000 0.917 260 A HN 0.541 nan 8.150 nan 0.000 0.491 261 G N -0.680 108.057 108.800 -0.104 0.000 2.390 261 G HA2 -0.332 3.628 3.960 -0.001 0.000 0.299 261 G HA3 -0.332 3.628 3.960 -0.001 0.000 0.299 261 G C 0.406 175.158 174.900 -0.248 0.000 1.002 261 G CA 1.115 46.134 45.100 -0.134 0.000 0.979 261 G HN 0.820 nan 8.290 nan 0.000 0.513 262 H N -1.700 117.169 119.070 -0.335 0.000 2.544 262 H HA 0.299 4.854 4.556 -0.001 0.000 0.269 262 H C 0.494 175.550 175.328 -0.454 0.000 0.970 262 H CA 0.673 56.440 56.048 -0.468 0.000 1.219 262 H CB 0.246 29.599 29.762 -0.683 0.000 1.421 262 H HN 0.425 nan 8.280 nan 0.000 0.555 263 F N 0.587 120.621 119.950 0.140 0.000 2.411 263 F HA 0.477 5.004 4.527 -0.000 0.000 0.352 263 F C 0.329 176.162 175.800 0.056 0.000 1.123 263 F CA -1.822 56.230 58.000 0.086 0.000 1.044 263 F CB 0.682 39.732 39.000 0.083 0.000 1.135 263 F HN -0.071 nan 8.300 nan 0.000 0.461 264 A N 5.447 128.396 122.820 0.216 0.000 2.492 264 A HA 0.319 4.639 4.320 -0.001 0.000 0.254 264 A C -1.603 176.052 177.584 0.119 0.000 1.091 264 A CA -1.002 51.110 52.037 0.124 0.000 0.768 264 A CB -0.046 19.008 19.000 0.089 0.000 1.028 264 A HN 0.624 nan 8.150 nan 0.000 0.498 265 P HA -0.159 nan 4.420 nan 0.000 0.220 265 P C 1.609 178.945 177.300 0.060 0.000 1.144 265 P CA 1.824 64.970 63.100 0.077 0.000 0.800 265 P CB 0.250 31.981 31.700 0.052 0.000 0.772 266 G N -0.621 108.209 108.800 0.050 0.000 2.454 266 G HA2 -0.172 3.787 3.960 -0.001 0.000 0.214 266 G HA3 -0.172 3.787 3.960 -0.001 0.000 0.214 266 G C 1.568 176.490 174.900 0.037 0.000 1.217 266 G CA 1.345 46.466 45.100 0.036 0.000 0.799 266 G HN 0.413 nan 8.290 nan 0.000 0.538 267 S N -0.879 114.844 115.700 0.038 0.000 2.738 267 S HA 0.181 4.650 4.470 -0.001 0.000 0.216 267 S C 2.275 176.880 174.600 0.009 0.000 0.968 267 S CA 0.508 58.720 58.200 0.020 0.000 0.879 267 S CB -0.306 62.901 63.200 0.011 0.000 0.837 267 S HN 0.007 nan 8.310 nan 0.000 0.622 268 M N 1.507 121.122 119.600 0.026 0.000 2.106 268 M HA 0.053 4.532 4.480 -0.001 0.000 0.259 268 M C 2.222 178.491 176.300 -0.052 0.000 1.068 268 M CA 1.101 56.398 55.300 -0.004 0.000 1.100 268 M CB -1.577 31.085 32.600 0.103 0.000 1.351 268 M HN 0.409 nan 8.290 nan 0.000 0.404 269 L N 0.745 122.013 121.223 0.075 0.000 1.989 269 L HA -0.121 4.219 4.340 -0.001 0.000 0.211 269 L C -0.786 176.110 176.870 0.043 0.000 1.071 269 L CA 2.395 57.292 54.840 0.096 0.000 0.749 269 L CB -2.040 40.118 42.059 0.165 0.000 0.890 269 L HN 0.104 nan 8.230 nan 0.000 0.431 270 P HA -0.166 nan 4.420 nan 0.000 0.216 270 P C 1.272 178.492 177.300 -0.133 0.000 1.150 270 P CA 1.408 64.589 63.100 0.135 0.000 0.837 270 P CB -0.063 31.738 31.700 0.169 0.000 0.786 271 K N -0.560 119.742 120.400 -0.163 0.000 2.002 271 K HA -0.091 4.229 4.320 -0.001 0.000 0.209 271 K C 2.000 178.448 176.600 -0.253 0.000 1.048 271 K CA 1.275 57.421 56.287 -0.235 0.000 0.930 271 K CB -1.326 31.055 32.500 -0.198 0.000 0.714 271 K HN 0.158 nan 8.250 nan 0.000 0.438 272 I N 1.980 122.378 120.570 -0.287 0.000 2.179 272 I HA -0.222 3.948 4.170 -0.001 0.000 0.242 272 I C 2.215 178.257 176.117 -0.125 0.000 1.088 272 I CA 1.402 62.520 61.300 -0.303 0.000 1.357 272 I CB -1.222 36.414 38.000 -0.605 0.000 1.051 272 I HN 0.283 nan 8.210 nan 0.000 0.409 273 E N 1.089 121.271 120.200 -0.030 0.000 2.058 273 E HA -0.219 4.131 4.350 -0.001 0.000 0.194 273 E C 2.333 178.986 176.600 0.088 0.000 0.997 273 E CA 1.564 58.034 56.400 0.117 0.000 0.801 273 E CB -0.195 29.692 29.700 0.312 0.000 0.746 273 E HN 0.515 nan 8.360 nan 0.000 0.450 274 A N 1.640 124.348 122.820 -0.188 0.000 1.877 274 A HA -0.149 4.171 4.320 -0.001 0.000 0.216 274 A C 2.436 179.956 177.584 -0.106 0.000 1.186 274 A CA 1.840 53.654 52.037 -0.372 0.000 0.620 274 A CB -0.783 17.691 19.000 -0.877 0.000 0.822 274 A HN 0.302 nan 8.150 nan 0.000 0.443 275 A N 0.071 122.826 122.820 -0.109 0.000 1.865 275 A HA -0.156 4.164 4.320 -0.001 0.000 0.217 275 A C 2.155 179.778 177.584 0.065 0.000 1.191 275 A CA 1.697 53.727 52.037 -0.011 0.000 0.623 275 A CB -0.740 18.226 19.000 -0.056 0.000 0.826 275 A HN 0.507 nan 8.150 nan 0.000 0.444 276 I N -0.748 119.843 120.570 0.036 0.000 2.163 276 I HA -0.348 3.821 4.170 -0.001 0.000 0.243 276 I C 2.878 179.037 176.117 0.070 0.000 1.085 276 I CA 2.026 63.358 61.300 0.052 0.000 1.347 276 I CB -0.446 37.588 38.000 0.057 0.000 1.044 276 I HN 0.555 nan 8.210 nan 0.000 0.408 277 Q N 0.430 120.293 119.800 0.105 0.000 2.096 277 Q HA -0.275 4.064 4.340 -0.001 0.000 0.204 277 Q C 2.275 178.355 176.000 0.132 0.000 0.982 277 Q CA 2.068 57.946 55.803 0.124 0.000 0.850 277 Q CB -0.187 28.663 28.738 0.186 0.000 0.901 277 Q HN 0.447 nan 8.270 nan 0.000 0.422 278 F N 0.332 120.283 119.950 0.001 0.000 2.075 278 F HA -0.194 4.333 4.527 -0.001 0.000 0.297 278 F C 1.931 177.726 175.800 -0.008 0.000 1.113 278 F CA 1.429 59.423 58.000 -0.010 0.000 1.218 278 F CB -0.613 38.366 39.000 -0.036 0.000 0.984 278 F HN -0.088 nan 8.300 nan 0.000 0.472 279 V N 0.550 120.357 119.914 -0.179 0.000 2.392 279 V HA -0.297 3.822 4.120 -0.001 0.000 0.249 279 V C 2.074 178.043 176.094 -0.208 0.000 1.059 279 V CA 2.291 64.431 62.300 -0.267 0.000 1.051 279 V CB -0.866 30.907 31.823 -0.084 0.000 0.658 279 V HN 0.371 nan 8.190 nan 0.000 0.455 280 E N 0.499 120.634 120.200 -0.108 0.000 2.482 280 E HA -0.088 4.261 4.350 -0.001 0.000 0.196 280 E C 2.258 178.811 176.600 -0.080 0.000 1.047 280 E CA 0.962 57.320 56.400 -0.071 0.000 0.869 280 E CB -0.062 29.627 29.700 -0.019 0.000 0.836 280 E HN 0.801 nan 8.360 nan 0.000 0.520 281 S N 0.036 115.664 115.700 -0.119 0.000 2.377 281 S HA -0.044 4.426 4.470 -0.001 0.000 0.223 281 S C 1.037 175.573 174.600 -0.106 0.000 1.030 281 S CA 0.460 58.609 58.200 -0.086 0.000 0.970 281 S CB 0.250 63.421 63.200 -0.049 0.000 0.830 281 S HN -0.019 nan 8.310 nan 0.000 0.473 282 Q N 0.325 120.016 119.800 -0.181 0.000 2.421 282 Q HA 0.411 4.751 4.340 -0.001 0.000 0.280 282 Q C -2.162 173.749 176.000 -0.148 0.000 1.085 282 Q CA -2.148 53.570 55.803 -0.143 0.000 0.807 282 Q CB 2.057 30.710 28.738 -0.142 0.000 1.405 282 Q HN 0.088 nan 8.270 nan 0.000 0.419 283 P HA -0.180 nan 4.420 nan 0.000 0.214 283 P C -0.003 177.246 177.300 -0.085 0.000 1.169 283 P CA 1.464 64.518 63.100 -0.077 0.000 0.908 283 P CB 0.316 31.986 31.700 -0.050 0.000 0.791 284 N N 0.852 119.504 118.700 -0.080 0.000 3.271 284 N HA 0.138 4.877 4.740 -0.001 0.000 0.303 284 N C 0.063 175.519 175.510 -0.090 0.000 1.415 284 N CA 0.137 53.146 53.050 -0.067 0.000 1.159 284 N CB 0.421 38.886 38.487 -0.037 0.000 1.432 284 N HN 0.223 nan 8.380 nan 0.000 0.521 285 K N 0.890 121.193 120.400 -0.161 0.000 2.340 285 K HA 0.446 4.766 4.320 -0.001 0.000 0.244 285 K C 0.195 176.705 176.600 -0.150 0.000 0.973 285 K CA -0.548 55.598 56.287 -0.236 0.000 0.828 285 K CB 2.462 34.554 32.500 -0.680 0.000 1.226 285 K HN 0.337 nan 8.250 nan 0.000 0.437 286 Q N -0.822 118.988 119.800 0.017 0.000 2.418 286 Q HA 0.802 5.141 4.340 -0.001 0.000 0.282 286 Q C -1.593 174.574 176.000 0.279 0.000 1.044 286 Q CA -1.238 54.623 55.803 0.096 0.000 0.813 286 Q CB 2.131 30.902 28.738 0.055 0.000 1.428 286 Q HN 0.505 nan 8.270 nan 0.000 0.402 287 A N 2.368 125.301 122.820 0.188 0.000 2.365 287 A HA 0.818 5.138 4.320 -0.001 0.000 0.318 287 A C -0.982 176.623 177.584 0.035 0.000 1.091 287 A CA -0.822 51.302 52.037 0.144 0.000 0.763 287 A CB 0.996 20.088 19.000 0.154 0.000 1.248 287 A HN 0.695 nan 8.150 nan 0.000 0.442 288 I N 1.899 122.458 120.570 -0.019 0.000 2.569 288 I HA 0.471 4.641 4.170 -0.001 0.000 0.296 288 I C -0.906 175.167 176.117 -0.073 0.000 1.028 288 I CA -0.439 60.835 61.300 -0.042 0.000 1.082 288 I CB 2.045 40.012 38.000 -0.055 0.000 1.264 288 I HN 0.483 nan 8.210 nan 0.000 0.429 289 I N 4.659 125.185 120.570 -0.074 0.000 2.439 289 I HA 0.487 4.656 4.170 -0.001 0.000 0.283 289 I C -0.276 175.777 176.117 -0.106 0.000 1.023 289 I CA -0.074 61.169 61.300 -0.094 0.000 1.100 289 I CB 1.935 39.880 38.000 -0.093 0.000 1.238 289 I HN 0.591 nan 8.210 nan 0.000 0.445 290 T N 2.738 117.216 114.554 -0.126 0.000 2.677 290 T HA 0.359 4.708 4.350 -0.001 0.000 0.305 290 T C -0.920 173.686 174.700 -0.156 0.000 1.569 290 T CA -0.368 61.635 62.100 -0.162 0.000 0.984 290 T CB 1.569 70.315 68.868 -0.204 0.000 1.629 290 T HN 0.397 nan 8.240 nan 0.000 0.494 291 S N 1.587 117.177 115.700 -0.183 0.000 2.580 291 S HA 0.292 4.762 4.470 -0.001 0.000 0.274 291 S C 1.193 175.657 174.600 -0.227 0.000 1.329 291 S CA -0.627 57.460 58.200 -0.188 0.000 1.036 291 S CB 1.158 64.238 63.200 -0.201 0.000 0.919 291 S HN 0.621 nan 8.310 nan 0.000 0.515 292 L N 2.336 123.417 121.223 -0.236 0.000 2.141 292 L HA -0.039 4.301 4.340 -0.001 0.000 0.209 292 L C 2.198 178.713 176.870 -0.592 0.000 1.094 292 L CA 1.790 56.463 54.840 -0.278 0.000 0.763 292 L CB -0.803 41.155 42.059 -0.168 0.000 0.908 292 L HN 0.916 nan 8.230 nan 0.000 0.437 293 E N -0.857 118.892 120.200 -0.752 0.000 2.153 293 E HA -0.289 4.061 4.350 -0.001 0.000 0.194 293 E C 1.933 178.205 176.600 -0.547 0.000 0.988 293 E CA 1.331 57.114 56.400 -1.028 0.000 0.811 293 E CB -0.088 29.269 29.700 -0.571 0.000 0.746 293 E HN 0.662 nan 8.360 nan 0.000 0.466 294 N N -0.260 118.223 118.700 -0.362 0.000 2.216 294 N HA -0.087 4.653 4.740 -0.001 0.000 0.183 294 N C 1.825 177.212 175.510 -0.205 0.000 1.017 294 N CA 0.743 53.642 53.050 -0.252 0.000 0.861 294 N CB 0.034 38.374 38.487 -0.245 0.000 0.986 294 N HN 0.140 nan 8.380 nan 0.000 0.428 295 L N -0.576 120.528 121.223 -0.199 0.000 2.141 295 L HA -0.003 4.337 4.340 -0.001 0.000 0.209 295 L C 2.318 179.156 176.870 -0.053 0.000 1.094 295 L CA 1.073 55.861 54.840 -0.087 0.000 0.763 295 L CB -0.705 41.319 42.059 -0.058 0.000 0.908 295 L HN 0.306 nan 8.230 nan 0.000 0.437 296 G N -1.132 107.565 108.800 -0.172 0.000 2.498 296 G HA2 -0.178 3.782 3.960 -0.001 0.000 0.219 296 G HA3 -0.178 3.782 3.960 -0.001 0.000 0.219 296 G C 1.565 176.103 174.900 -0.605 0.000 1.119 296 G CA 1.005 46.009 45.100 -0.159 0.000 0.766 296 G HN 0.380 nan 8.290 nan 0.000 0.552 297 S N -0.590 114.912 115.700 -0.331 0.000 2.431 297 S HA 0.336 4.806 4.470 -0.001 0.000 0.210 297 S C 0.654 175.240 174.600 -0.022 0.000 1.013 297 S CA 0.024 58.084 58.200 -0.233 0.000 0.920 297 S CB 0.044 63.172 63.200 -0.120 0.000 0.882 297 S HN 0.208 nan 8.310 nan 0.000 0.567 298 M N 0.839 120.450 119.600 0.018 0.000 7.119 298 M HA -0.213 4.266 4.480 -0.001 0.000 0.157 298 M C 0.440 176.794 176.300 0.090 0.000 0.628 298 M CA 1.097 56.455 55.300 0.096 0.000 1.296 298 M CB -1.387 31.343 32.600 0.216 0.000 0.551 298 M HN 0.731 nan 8.290 nan 0.000 0.190 299 S N 0.594 116.336 115.700 0.071 0.000 7.335 299 S HA 0.170 4.640 4.470 -0.001 0.000 0.048 299 S C 0.253 174.883 174.600 0.049 0.000 1.531 299 S CA 0.026 58.261 58.200 0.059 0.000 0.940 299 S CB 0.011 63.239 63.200 0.046 0.000 0.910 299 S HN 1.832 nan 8.310 nan 0.000 0.541 300 G N 2.330 111.153 108.800 0.039 0.000 2.955 300 G HA2 0.591 4.551 3.960 -0.001 0.000 0.336 300 G HA3 0.591 4.551 3.960 -0.001 0.000 0.336 300 G C -1.252 173.664 174.900 0.026 0.000 1.264 300 G CA -0.210 44.913 45.100 0.039 0.000 1.096 300 G HN 0.319 nan 8.290 nan 0.000 0.486 301 D N 1.015 121.419 120.400 0.006 0.000 2.371 301 D HA 0.191 4.830 4.640 -0.001 0.000 0.242 301 D C 0.848 177.121 176.300 -0.045 0.000 1.218 301 D CA -0.053 53.922 54.000 -0.043 0.000 0.945 301 D CB 1.003 41.770 40.800 -0.055 0.000 1.137 301 D HN 0.380 nan 8.370 nan 0.000 0.464 302 E N 0.762 120.859 120.200 -0.172 0.000 2.374 302 E HA 0.142 4.491 4.350 -0.001 0.000 0.260 302 E C 0.408 176.990 176.600 -0.030 0.000 1.101 302 E CA -0.580 55.699 56.400 -0.202 0.000 0.907 302 E CB 0.483 29.747 29.700 -0.726 0.000 1.014 302 E HN 0.266 nan 8.360 nan 0.000 0.427 303 I N 0.431 121.068 120.570 0.112 0.000 3.027 303 I HA -0.240 3.930 4.170 -0.001 0.000 0.126 303 I C -0.578 175.560 176.117 0.036 0.000 0.916 303 I CA 0.664 62.015 61.300 0.085 0.000 2.774 303 I CB -1.778 36.252 38.000 0.049 0.000 0.809 303 I HN 0.226 nan 8.210 nan 0.000 0.349 304 V N 5.944 125.888 119.914 0.051 0.000 2.326 304 V HA 0.584 4.703 4.120 -0.001 0.000 0.281 304 V C 1.054 177.172 176.094 0.040 0.000 1.015 304 V CA -0.371 61.951 62.300 0.036 0.000 0.823 304 V CB 1.596 33.440 31.823 0.035 0.000 1.009 304 V HN 0.845 nan 8.190 nan 0.000 0.436 305 G N 3.523 112.345 108.800 0.036 0.000 2.339 305 G HA2 0.619 4.578 3.960 -0.001 0.000 0.287 305 G HA3 0.619 4.578 3.960 -0.001 0.000 0.287 305 G C 0.013 174.931 174.900 0.029 0.000 1.163 305 G CA 0.118 45.241 45.100 0.038 0.000 0.872 305 G HN 0.778 nan 8.290 nan 0.000 0.464 306 T N -1.965 112.602 114.554 0.021 0.000 2.816 306 T HA 0.734 5.083 4.350 -0.001 0.000 0.299 306 T C -0.818 173.881 174.700 -0.003 0.000 1.230 306 T CA -0.543 61.558 62.100 0.002 0.000 1.007 306 T CB 1.913 70.783 68.868 0.004 0.000 1.289 306 T HN 1.643 nan 8.240 nan 0.000 0.508 307 V N -1.814 118.090 119.914 -0.018 0.000 2.812 307 V HA 0.827 4.947 4.120 -0.001 0.000 0.280 307 V C -0.771 175.307 176.094 -0.028 0.000 1.324 307 V CA -0.648 61.641 62.300 -0.018 0.000 0.933 307 V CB 0.252 32.064 31.823 -0.018 0.000 1.091 307 V HN 1.351 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 -0.001 0.000 0.244 308 V CA 0.000 62.287 62.300 -0.022 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