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 1uzg_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRcVGVGNRD FVEGLSGATW VDVVLEHGGc VTTMAKNKPT LDIELQKTEA DATA SEQUENCE TQLATLRKLc IEGKITNITT DSRcPTQGEA ILPEEQDQNY VcKHTYVDRG DATA SEQUENCE WGNGcGLFGK GSLVTcAKFQ cLESIEGKIV QHENLKYTVI ITVHTGDQHQ DATA SEQUENCE VGNETQGVTA EITSQASTAE AILPEYGTLG LEcSPRTGLD FNEMILLTMK DATA SEQUENCE DKAWMVHRQW FFDLPLPWTS GATTKTPTWN RKELLVTFKN AHAKKQEVVV DATA SEQUENCE LGSQEGAMHT ALTGATEIQT SGGTSIFAGH LKcRLKMDKL KLKGMSYAMc DATA SEQUENCE LNTFVLKKEV SETQHGTILI KVEYKGEDAP cKIPFSTEDG QGKAHNGRLI DATA SEQUENCE TANPVVTKKE EPVNIEAEPP FGESNIVIGI GDKALKINWY RK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.293 176.300 -0.012 0.000 1.140 1 M CA 0.000 55.281 55.300 -0.031 0.000 0.988 1 M CB 0.000 32.456 32.600 -0.240 0.000 1.302 2 R N 0.294 120.798 120.500 0.006 0.000 2.112 2 R HA -0.138 4.203 4.340 0.001 0.000 0.242 2 R C 1.859 178.149 176.300 -0.018 0.000 1.137 2 R CA 2.250 58.344 56.100 -0.010 0.000 0.944 2 R CB -1.148 29.144 30.300 -0.014 0.000 0.857 2 R HN 0.395 nan 8.270 nan 0.000 0.435 3 c N 1.127 119.711 118.600 -0.026 0.000 2.396 3 c HA -0.079 4.492 4.570 0.001 0.000 0.279 3 c C 1.262 175.328 174.090 -0.039 0.000 1.229 3 c CA 0.151 56.445 56.329 -0.058 0.000 1.801 3 c CB -0.763 41.673 42.510 -0.123 0.000 2.050 3 c HN 0.278 nan 8.230 nan 0.000 0.491 4 V N 1.438 121.339 119.914 -0.021 0.000 2.484 4 V HA 0.326 4.447 4.120 0.001 0.000 0.276 4 V C 1.296 177.399 176.094 0.014 0.000 0.976 4 V CA 1.814 64.111 62.300 -0.005 0.000 1.141 4 V CB -0.759 31.042 31.823 -0.036 0.000 0.975 4 V HN 0.783 nan 8.190 nan 0.000 0.466 5 G N 3.600 112.430 108.800 0.049 0.000 2.205 5 G HA2 -0.160 3.801 3.960 0.001 0.000 0.180 5 G HA3 -0.160 3.801 3.960 0.001 0.000 0.180 5 G C -0.121 174.814 174.900 0.058 0.000 1.004 5 G CA -0.212 44.920 45.100 0.053 0.000 0.670 5 G HN 0.652 nan 8.290 nan 0.000 0.496 6 V N 1.730 121.685 119.914 0.067 0.000 2.432 6 V HA 0.578 4.699 4.120 0.001 0.000 0.275 6 V C 1.938 178.121 176.094 0.150 0.000 1.043 6 V CA 0.553 62.892 62.300 0.065 0.000 0.925 6 V CB 0.923 32.757 31.823 0.017 0.000 0.985 6 V HN 0.488 nan 8.190 nan 0.000 0.466 7 G N 4.181 113.041 108.800 0.099 0.000 2.679 7 G HA2 -0.282 3.679 3.960 0.001 0.000 0.217 7 G HA3 -0.282 3.679 3.960 0.001 0.000 0.217 7 G C 0.863 175.868 174.900 0.174 0.000 1.267 7 G CA 0.788 45.944 45.100 0.093 0.000 0.799 7 G HN 0.703 nan 8.290 nan 0.000 0.606 8 N N 0.430 119.206 118.700 0.127 0.000 2.549 8 N HA 0.138 4.879 4.740 0.001 0.000 0.267 8 N C -0.244 175.332 175.510 0.109 0.000 1.182 8 N CA -0.043 53.091 53.050 0.139 0.000 1.019 8 N CB -0.153 38.380 38.487 0.076 0.000 1.380 8 N HN 0.272 nan 8.380 nan 0.000 0.505 9 R N 1.907 122.507 120.500 0.166 0.000 2.562 9 R HA 0.351 4.692 4.340 0.001 0.000 0.298 9 R C -1.473 174.664 176.300 -0.272 0.000 0.961 9 R CA -0.669 55.310 56.100 -0.202 0.000 0.881 9 R CB 0.945 30.939 30.300 -0.509 0.000 1.159 9 R HN 0.375 nan 8.270 nan 0.000 0.450 10 D N 4.284 124.495 120.400 -0.315 0.000 2.408 10 D HA 0.219 4.859 4.640 0.001 0.000 0.243 10 D C -1.033 175.084 176.300 -0.305 0.000 1.075 10 D CA -0.179 53.719 54.000 -0.168 0.000 0.832 10 D CB 1.253 42.021 40.800 -0.052 0.000 1.162 10 D HN 0.315 nan 8.370 nan 0.000 0.515 11 F N 1.459 121.364 119.950 -0.075 0.000 2.350 11 F HA 0.224 4.752 4.527 0.001 0.000 0.365 11 F C 0.512 176.287 175.800 -0.042 0.000 1.122 11 F CA -0.778 57.181 58.000 -0.069 0.000 1.139 11 F CB 1.009 39.974 39.000 -0.059 0.000 1.220 11 F HN -0.061 nan 8.300 nan 0.000 0.499 12 V N 4.124 124.073 119.914 0.059 0.000 2.383 12 V HA 0.253 4.374 4.120 0.001 0.000 0.275 12 V C 0.161 176.269 176.094 0.022 0.000 1.036 12 V CA -0.934 61.388 62.300 0.036 0.000 0.889 12 V CB 0.788 32.611 31.823 -0.000 0.000 0.985 12 V HN 0.561 nan 8.190 nan 0.000 0.459 13 E N 3.473 123.686 120.200 0.023 0.000 2.319 13 E HA 0.269 4.620 4.350 0.001 0.000 0.268 13 E C 1.243 177.815 176.600 -0.046 0.000 1.050 13 E CA -0.037 56.361 56.400 -0.004 0.000 0.878 13 E CB 1.552 31.254 29.700 0.003 0.000 1.066 13 E HN 0.691 nan 8.360 nan 0.000 0.406 14 G N 1.162 109.920 108.800 -0.071 0.000 2.471 14 G HA2 -0.102 3.859 3.960 0.001 0.000 0.219 14 G HA3 -0.102 3.859 3.960 0.001 0.000 0.219 14 G C 0.853 175.644 174.900 -0.183 0.000 1.125 14 G CA 0.462 45.489 45.100 -0.122 0.000 0.775 14 G HN 0.511 nan 8.290 nan 0.000 0.548 15 L N 0.378 121.517 121.223 -0.141 0.000 3.453 15 L HA -0.170 4.171 4.340 0.001 0.000 0.650 15 L C 0.329 177.093 176.870 -0.177 0.000 1.276 15 L CA 0.324 55.066 54.840 -0.164 0.000 1.063 15 L CB -2.363 39.546 42.059 -0.250 0.000 1.664 15 L HN 0.179 nan 8.230 nan 0.000 0.878 16 S N 1.923 117.553 115.700 -0.116 0.000 2.998 16 S HA 0.437 4.908 4.470 0.001 0.000 0.348 16 S C 1.308 175.846 174.600 -0.104 0.000 1.210 16 S CA 1.492 59.631 58.200 -0.101 0.000 1.118 16 S CB -0.226 62.937 63.200 -0.063 0.000 0.832 16 S HN 1.863 nan 8.310 nan 0.000 0.516 17 G N 3.750 112.476 108.800 -0.124 0.000 4.399 17 G HA2 0.339 4.300 3.960 0.001 0.000 0.158 17 G HA3 0.339 4.300 3.960 0.001 0.000 0.158 17 G C -0.010 174.813 174.900 -0.128 0.000 1.911 17 G CA 0.244 45.282 45.100 -0.104 0.000 0.926 17 G HN 1.196 nan 8.290 nan 0.000 0.292 18 A N -0.324 122.359 122.820 -0.228 0.000 2.452 18 A HA 0.824 5.145 4.320 0.001 0.000 0.285 18 A C 1.558 178.929 177.584 -0.355 0.000 1.209 18 A CA 1.278 53.157 52.037 -0.264 0.000 0.940 18 A CB 0.482 19.310 19.000 -0.286 0.000 1.440 18 A HN 1.242 nan 8.150 nan 0.000 0.480 19 T N -2.200 112.164 114.554 -0.316 0.000 2.898 19 T HA 0.074 4.425 4.350 0.001 0.000 0.241 19 T C 1.049 175.584 174.700 -0.276 0.000 1.024 19 T CA 0.599 62.570 62.100 -0.216 0.000 1.174 19 T CB -0.869 67.973 68.868 -0.042 0.000 0.873 19 T HN 0.955 nan 8.240 nan 0.000 0.422 20 W N 2.592 123.883 121.300 -0.014 0.000 2.470 20 W HA 0.400 5.061 4.660 0.001 0.000 0.341 20 W C -1.385 175.122 176.519 -0.019 0.000 1.199 20 W CA -1.062 56.273 57.345 -0.017 0.000 1.339 20 W CB -0.391 29.060 29.460 -0.015 0.000 1.178 20 W HN 0.122 nan 8.180 nan 0.000 0.578 21 V N 3.948 124.037 119.914 0.291 0.000 2.509 21 V HA 0.050 4.170 4.120 0.001 0.000 0.289 21 V C -0.329 175.898 176.094 0.221 0.000 1.026 21 V CA -0.950 61.465 62.300 0.192 0.000 0.872 21 V CB 1.142 32.980 31.823 0.025 0.000 1.017 21 V HN 0.556 nan 8.190 nan 0.000 0.436 22 D N 4.244 124.812 120.400 0.281 0.000 2.345 22 D HA 0.560 5.201 4.640 0.001 0.000 0.247 22 D C 0.070 176.421 176.300 0.085 0.000 1.108 22 D CA -0.173 53.915 54.000 0.146 0.000 0.894 22 D CB 2.122 42.993 40.800 0.119 0.000 1.203 22 D HN 0.257 nan 8.370 nan 0.000 0.430 23 V N 0.495 120.434 119.914 0.042 0.000 3.105 23 V HA 0.626 4.747 4.120 0.001 0.000 0.311 23 V C -0.606 175.496 176.094 0.013 0.000 1.282 23 V CA -1.144 61.168 62.300 0.020 0.000 1.065 23 V CB 2.102 33.924 31.823 -0.003 0.000 1.136 23 V HN 0.492 nan 8.190 nan 0.000 0.469 24 V N 1.972 121.890 119.914 0.008 0.000 2.568 24 V HA 0.483 4.604 4.120 0.001 0.000 0.276 24 V C -1.225 174.871 176.094 0.003 0.000 1.002 24 V CA -0.130 62.179 62.300 0.015 0.000 0.879 24 V CB 1.098 32.946 31.823 0.042 0.000 1.040 24 V HN 0.665 nan 8.190 nan 0.000 0.457 25 L N 7.032 128.247 121.223 -0.013 0.000 2.276 25 L HA 0.721 5.062 4.340 0.001 0.000 0.286 25 L C 0.189 177.042 176.870 -0.030 0.000 1.061 25 L CA -0.143 54.684 54.840 -0.021 0.000 0.807 25 L CB 1.219 43.265 42.059 -0.022 0.000 1.177 25 L HN 0.753 nan 8.230 nan 0.000 0.429 26 E N 1.684 121.861 120.200 -0.039 0.000 2.383 26 E HA 0.344 4.694 4.350 0.001 0.000 0.275 26 E C -0.970 175.637 176.600 0.011 0.000 0.918 26 E CA -0.955 55.383 56.400 -0.104 0.000 0.764 26 E CB 1.398 30.939 29.700 -0.265 0.000 1.252 26 E HN 0.509 nan 8.360 nan 0.000 0.449 27 H N -0.045 118.955 119.070 -0.116 0.000 3.016 27 H HA 0.047 4.604 4.556 0.001 0.000 0.345 27 H C 1.325 176.617 175.328 -0.061 0.000 1.066 27 H CA 1.531 57.543 56.048 -0.060 0.000 1.390 27 H CB 0.672 30.410 29.762 -0.039 0.000 1.344 27 H HN 0.971 nan 8.280 nan 0.000 0.605 28 G N 2.304 111.094 108.800 -0.016 0.000 2.196 28 G HA2 -0.266 3.694 3.960 0.001 0.000 0.268 28 G HA3 -0.266 3.694 3.960 0.001 0.000 0.268 28 G C 0.572 175.467 174.900 -0.007 0.000 0.975 28 G CA 0.445 45.531 45.100 -0.024 0.000 0.648 28 G HN 0.961 nan 8.290 nan 0.000 0.538 29 G N -1.932 106.865 108.800 -0.005 0.000 2.552 29 G HA2 0.622 4.583 3.960 0.001 0.000 0.324 29 G HA3 0.622 4.583 3.960 0.001 0.000 0.324 29 G C -0.637 174.245 174.900 -0.029 0.000 1.217 29 G CA 0.050 45.144 45.100 -0.011 0.000 0.989 29 G HN 1.253 nan 8.290 nan 0.000 0.490 30 c N -0.761 117.807 118.600 -0.054 0.000 3.181 30 c HA 0.631 5.202 4.570 0.001 0.000 0.362 30 c C -1.226 172.778 174.090 -0.143 0.000 1.125 30 c CA -0.355 55.922 56.329 -0.087 0.000 1.265 30 c CB 0.903 43.358 42.510 -0.091 0.000 1.632 30 c HN 0.633 nan 8.230 nan 0.000 0.525 31 V N 4.276 124.097 119.914 -0.155 0.000 2.577 31 V HA 0.546 4.666 4.120 0.001 0.000 0.303 31 V C 0.016 175.965 176.094 -0.242 0.000 1.042 31 V CA -0.223 61.954 62.300 -0.206 0.000 0.872 31 V CB 2.432 34.177 31.823 -0.130 0.000 0.998 31 V HN 0.936 nan 8.190 nan 0.000 0.423 32 T N 3.086 117.424 114.554 -0.360 0.000 2.767 32 T HA 0.506 4.857 4.350 0.001 0.000 0.288 32 T C 0.049 174.602 174.700 -0.245 0.000 0.963 32 T CA -0.172 61.725 62.100 -0.338 0.000 1.019 32 T CB 1.339 69.957 68.868 -0.417 0.000 0.923 32 T HN 0.798 nan 8.240 nan 0.000 0.468 33 T N 3.321 117.744 114.554 -0.218 0.000 2.912 33 T HA 0.811 5.162 4.350 0.001 0.000 0.288 33 T C -0.954 173.650 174.700 -0.160 0.000 1.030 33 T CA -0.978 61.035 62.100 -0.145 0.000 1.020 33 T CB 0.703 69.500 68.868 -0.118 0.000 1.056 33 T HN 0.701 nan 8.240 nan 0.000 0.480 34 M N 1.951 121.488 119.600 -0.106 0.000 2.471 34 M HA 0.817 5.297 4.480 0.001 0.000 0.284 34 M C -1.269 174.980 176.300 -0.085 0.000 1.203 34 M CA -1.157 54.080 55.300 -0.105 0.000 0.915 34 M CB 1.611 34.162 32.600 -0.082 0.000 1.734 34 M HN 0.788 nan 8.290 nan 0.000 0.485 35 A N 0.999 123.766 122.820 -0.089 0.000 2.552 35 A HA 0.886 5.207 4.320 0.001 0.000 0.288 35 A C -1.314 176.224 177.584 -0.077 0.000 1.193 35 A CA -0.942 51.042 52.037 -0.088 0.000 0.713 35 A CB 1.488 20.428 19.000 -0.100 0.000 1.305 35 A HN 0.700 nan 8.150 nan 0.000 0.424 36 K N 1.748 122.102 120.400 -0.076 0.000 2.378 36 K HA 0.181 4.502 4.320 0.001 0.000 0.288 36 K C -0.504 176.063 176.600 -0.055 0.000 1.057 36 K CA 0.266 56.514 56.287 -0.064 0.000 0.971 36 K CB -0.110 32.352 32.500 -0.063 0.000 0.975 36 K HN 0.662 nan 8.250 nan 0.000 0.475 37 N N 1.120 119.790 118.700 -0.049 0.000 2.741 37 N HA -0.168 4.573 4.740 0.001 0.000 0.251 37 N C -1.015 174.476 175.510 -0.031 0.000 1.112 37 N CA 1.191 54.219 53.050 -0.037 0.000 0.750 37 N CB -0.491 37.978 38.487 -0.030 0.000 1.119 37 N HN 0.505 nan 8.380 nan 0.000 0.561 38 K N -0.336 120.037 120.400 -0.045 0.000 2.316 38 K HA 0.540 4.861 4.320 0.001 0.000 0.251 38 K C -2.437 174.123 176.600 -0.066 0.000 0.934 38 K CA -1.808 54.452 56.287 -0.046 0.000 0.802 38 K CB 1.461 33.925 32.500 -0.061 0.000 1.171 38 K HN -0.154 nan 8.250 nan 0.000 0.426 39 P HA 0.050 nan 4.420 nan 0.000 0.270 39 P C -0.547 176.634 177.300 -0.198 0.000 1.227 39 P CA 0.028 63.043 63.100 -0.142 0.000 0.788 39 P CB 0.346 31.893 31.700 -0.256 0.000 0.926 40 T N 2.299 116.697 114.554 -0.260 0.000 2.753 40 T HA 0.420 4.771 4.350 0.001 0.000 0.297 40 T C 0.131 174.496 174.700 -0.558 0.000 0.981 40 T CA -0.348 61.511 62.100 -0.403 0.000 0.956 40 T CB -0.343 68.245 68.868 -0.466 0.000 0.936 40 T HN 0.081 nan 8.240 nan 0.000 0.463 41 L N 2.547 123.530 121.223 -0.401 0.000 2.416 41 L HA 0.539 4.879 4.340 0.001 0.000 0.262 41 L C 0.495 177.170 176.870 -0.326 0.000 1.093 41 L CA -0.495 54.151 54.840 -0.323 0.000 0.801 41 L CB 0.599 42.534 42.059 -0.207 0.000 1.191 41 L HN 0.413 nan 8.230 nan 0.000 0.459 42 D N 1.784 122.059 120.400 -0.208 0.000 2.412 42 D HA 0.390 5.031 4.640 0.001 0.000 0.276 42 D C -0.486 175.751 176.300 -0.105 0.000 1.196 42 D CA -0.114 53.797 54.000 -0.149 0.000 0.905 42 D CB 0.719 41.481 40.800 -0.063 0.000 1.081 42 D HN 0.261 nan 8.370 nan 0.000 0.502 43 I N 0.733 121.238 120.570 -0.108 0.000 2.474 43 I HA 0.271 4.441 4.170 0.001 0.000 0.287 43 I C 0.672 176.752 176.117 -0.062 0.000 1.048 43 I CA -0.088 61.168 61.300 -0.073 0.000 1.383 43 I CB 1.146 39.106 38.000 -0.066 0.000 1.412 43 I HN 0.065 nan 8.210 nan 0.000 0.531 44 E N 4.987 125.165 120.200 -0.037 0.000 2.383 44 E HA 0.443 4.793 4.350 0.001 0.000 0.275 44 E C -1.839 174.766 176.600 0.008 0.000 0.918 44 E CA -0.970 55.417 56.400 -0.022 0.000 0.764 44 E CB 2.749 32.434 29.700 -0.025 0.000 1.252 44 E HN 0.423 nan 8.360 nan 0.000 0.449 45 L N 3.628 124.873 121.223 0.036 0.000 2.295 45 L HA 0.301 4.641 4.340 0.001 0.000 0.281 45 L C 0.729 177.674 176.870 0.125 0.000 1.018 45 L CA 0.259 55.151 54.840 0.086 0.000 0.841 45 L CB 1.003 43.124 42.059 0.104 0.000 1.218 45 L HN 0.710 nan 8.230 nan 0.000 0.424 46 Q N 3.620 123.479 119.800 0.098 0.000 1.889 46 Q HA -0.054 4.286 4.340 0.001 0.000 0.211 46 Q C -0.151 175.940 176.000 0.153 0.000 0.988 46 Q CA 1.972 57.822 55.803 0.080 0.000 0.861 46 Q CB 0.166 28.933 28.738 0.050 0.000 0.922 46 Q HN 0.758 nan 8.270 nan 0.000 0.425 47 K N -1.030 119.467 120.400 0.161 0.000 2.400 47 K HA 0.461 4.782 4.320 0.001 0.000 0.246 47 K C -0.847 175.833 176.600 0.133 0.000 0.995 47 K CA -0.621 55.785 56.287 0.198 0.000 0.840 47 K CB 1.925 34.487 32.500 0.104 0.000 1.293 47 K HN -0.224 nan 8.250 nan 0.000 0.445 48 T N 1.088 115.697 114.554 0.091 0.000 3.448 48 T HA 0.046 4.397 4.350 0.001 0.000 0.271 48 T C -0.643 174.027 174.700 -0.050 0.000 1.002 48 T CA -0.593 61.461 62.100 -0.078 0.000 0.995 48 T CB -0.334 68.501 68.868 -0.055 0.000 1.153 48 T HN 0.667 nan 8.240 nan 0.000 0.510 49 E N 1.190 121.378 120.200 -0.020 0.000 2.480 49 E HA 0.364 4.715 4.350 0.001 0.000 0.258 49 E C -0.053 176.486 176.600 -0.101 0.000 0.984 49 E CA -0.412 55.995 56.400 0.012 0.000 0.930 49 E CB 0.527 30.226 29.700 -0.002 0.000 0.936 49 E HN 0.300 nan 8.360 nan 0.000 0.466 50 A N 4.588 127.377 122.820 -0.052 0.000 2.309 50 A HA 0.219 4.540 4.320 0.001 0.000 0.290 50 A C 0.900 178.418 177.584 -0.109 0.000 1.206 50 A CA -0.513 51.404 52.037 -0.199 0.000 0.850 50 A CB 0.786 19.625 19.000 -0.269 0.000 1.118 50 A HN 0.774 nan 8.150 nan 0.000 0.523 51 T N 1.433 115.911 114.554 -0.127 0.000 2.456 51 T HA -0.049 4.302 4.350 0.001 0.000 0.235 51 T C 0.600 175.264 174.700 -0.060 0.000 1.299 51 T CA 1.127 63.179 62.100 -0.080 0.000 1.429 51 T CB -0.193 68.628 68.868 -0.078 0.000 0.916 51 T HN 0.631 nan 8.240 nan 0.000 0.387 52 Q N 1.078 120.842 119.800 -0.060 0.000 2.322 52 Q HA 0.604 4.945 4.340 0.001 0.000 0.265 52 Q C -0.953 175.019 176.000 -0.047 0.000 0.985 52 Q CA -0.289 55.489 55.803 -0.042 0.000 0.849 52 Q CB 1.045 29.765 28.738 -0.030 0.000 1.274 52 Q HN 0.415 nan 8.270 nan 0.000 0.449 53 L N 0.544 121.747 121.223 -0.034 0.000 2.304 53 L HA 0.984 5.325 4.340 0.001 0.000 0.268 53 L C -0.264 176.598 176.870 -0.013 0.000 1.010 53 L CA -1.492 53.329 54.840 -0.032 0.000 0.813 53 L CB 1.656 43.698 42.059 -0.027 0.000 1.315 53 L HN 0.555 nan 8.230 nan 0.000 0.445 54 A N -0.031 122.785 122.820 -0.007 0.000 2.356 54 A HA 0.654 4.974 4.320 0.001 0.000 0.310 54 A C -0.484 177.113 177.584 0.020 0.000 1.075 54 A CA -0.432 51.611 52.037 0.010 0.000 0.746 54 A CB 1.282 20.290 19.000 0.013 0.000 1.221 54 A HN 0.624 nan 8.150 nan 0.000 0.443 55 T N 3.546 118.121 114.554 0.035 0.000 2.737 55 T HA 0.242 4.593 4.350 0.001 0.000 0.296 55 T C 1.352 176.102 174.700 0.083 0.000 0.922 55 T CA 0.089 62.221 62.100 0.054 0.000 1.079 55 T CB 0.523 69.431 68.868 0.066 0.000 0.892 55 T HN 0.527 nan 8.240 nan 0.000 0.514 56 L N 3.397 124.683 121.223 0.104 0.000 1.982 56 L HA 0.245 4.586 4.340 0.001 0.000 0.206 56 L C 1.343 178.341 176.870 0.214 0.000 1.078 56 L CA 1.566 56.503 54.840 0.162 0.000 0.749 56 L CB 0.126 42.316 42.059 0.218 0.000 0.894 56 L HN 0.441 nan 8.230 nan 0.000 0.436 57 R N -1.352 119.341 120.500 0.322 0.000 3.029 57 R HA 0.495 4.836 4.340 0.001 0.000 0.239 57 R C -1.323 175.202 176.300 0.374 0.000 1.351 57 R CA -0.776 55.535 56.100 0.352 0.000 1.052 57 R CB 1.241 31.786 30.300 0.409 0.000 1.354 57 R HN -0.121 nan 8.270 nan 0.000 0.499 58 K N 1.416 122.046 120.400 0.383 0.000 2.729 58 K HA 0.312 4.633 4.320 0.001 0.000 0.269 58 K C -1.505 175.375 176.600 0.468 0.000 1.065 58 K CA -0.255 56.250 56.287 0.365 0.000 1.000 58 K CB 0.847 33.482 32.500 0.225 0.000 1.283 58 K HN 0.375 nan 8.250 nan 0.000 0.491 59 L N 2.092 123.581 121.223 0.442 0.000 2.418 59 L HA 0.443 4.784 4.340 0.001 0.000 0.265 59 L C 0.151 177.261 176.870 0.399 0.000 1.143 59 L CA -0.875 54.214 54.840 0.415 0.000 0.809 59 L CB 1.162 43.343 42.059 0.203 0.000 1.124 59 L HN 0.578 nan 8.230 nan 0.000 0.456 60 c N 3.587 122.331 118.600 0.240 0.000 2.329 60 c HA 0.544 5.114 4.570 0.001 0.000 0.329 60 c C 1.142 175.182 174.090 -0.083 0.000 1.275 60 c CA -0.656 55.588 56.329 -0.142 0.000 1.726 60 c CB -0.242 41.762 42.510 -0.844 0.000 2.291 60 c HN 0.831 nan 8.230 nan 0.000 0.514 61 I N 1.100 121.626 120.570 -0.073 0.000 4.139 61 I HA 0.496 4.667 4.170 0.001 0.000 0.335 61 I C 0.314 176.390 176.117 -0.068 0.000 1.327 61 I CA 0.357 61.622 61.300 -0.058 0.000 1.112 61 I CB -0.130 37.847 38.000 -0.038 0.000 1.058 61 I HN 0.637 nan 8.210 nan 0.000 0.396 62 E N 1.310 121.459 120.200 -0.085 0.000 2.287 62 E HA 0.598 4.949 4.350 0.001 0.000 0.274 62 E C -0.936 175.632 176.600 -0.053 0.000 0.896 62 E CA -0.686 55.676 56.400 -0.062 0.000 0.788 62 E CB 2.204 31.877 29.700 -0.046 0.000 1.244 62 E HN 0.366 nan 8.360 nan 0.000 0.408 63 G N 2.887 111.690 108.800 0.004 0.000 2.416 63 G HA2 0.460 4.420 3.960 0.001 0.000 0.329 63 G HA3 0.460 4.420 3.960 0.001 0.000 0.329 63 G C -1.179 173.769 174.900 0.080 0.000 1.173 63 G CA -0.453 44.748 45.100 0.169 0.000 0.929 63 G HN 0.279 nan 8.290 nan 0.000 0.475 64 K N 2.673 123.137 120.400 0.107 0.000 2.502 64 K HA 0.455 4.776 4.320 0.001 0.000 0.254 64 K C -1.161 175.486 176.600 0.077 0.000 0.947 64 K CA -0.720 55.593 56.287 0.043 0.000 0.834 64 K CB 1.820 34.316 32.500 -0.006 0.000 1.112 64 K HN 0.368 nan 8.250 nan 0.000 0.427 65 I N 2.939 123.538 120.570 0.049 0.000 2.532 65 I HA 0.284 4.455 4.170 0.001 0.000 0.292 65 I C -0.227 175.898 176.117 0.014 0.000 1.014 65 I CA 0.406 61.733 61.300 0.044 0.000 1.340 65 I CB 1.739 39.757 38.000 0.030 0.000 1.422 65 I HN 0.807 nan 8.210 nan 0.000 0.528 66 T N 1.316 115.864 114.554 -0.009 0.000 2.792 66 T HA 0.361 4.712 4.350 0.001 0.000 0.303 66 T C -0.536 174.156 174.700 -0.012 0.000 1.310 66 T CA -1.152 60.939 62.100 -0.015 0.000 1.007 66 T CB 0.961 69.811 68.868 -0.031 0.000 1.335 66 T HN 0.454 nan 8.240 nan 0.000 0.504 67 N N 0.264 118.979 118.700 0.026 0.000 2.652 67 N HA -0.133 4.608 4.740 0.001 0.000 0.281 67 N C -0.864 174.733 175.510 0.145 0.000 1.084 67 N CA 0.350 53.451 53.050 0.084 0.000 0.775 67 N CB -1.335 37.229 38.487 0.128 0.000 0.923 67 N HN 0.653 nan 8.380 nan 0.000 0.558 68 I N 0.537 121.166 120.570 0.098 0.000 2.379 68 I HA 0.112 4.283 4.170 0.001 0.000 0.290 68 I C 0.671 176.835 176.117 0.078 0.000 1.063 68 I CA 0.159 61.519 61.300 0.101 0.000 1.351 68 I CB 0.670 38.705 38.000 0.059 0.000 1.410 68 I HN 0.142 nan 8.210 nan 0.000 0.505 69 T N 3.764 118.370 114.554 0.086 0.000 2.908 69 T HA 0.626 4.977 4.350 0.001 0.000 0.290 69 T C -0.201 174.479 174.700 -0.034 0.000 1.034 69 T CA -0.656 61.454 62.100 0.016 0.000 1.010 69 T CB 2.158 71.021 68.868 -0.008 0.000 1.068 69 T HN 0.647 nan 8.240 nan 0.000 0.481 70 T N 0.521 115.045 114.554 -0.051 0.000 2.792 70 T HA 0.610 4.961 4.350 0.001 0.000 0.303 70 T C -2.371 172.291 174.700 -0.064 0.000 1.310 70 T CA -0.624 61.431 62.100 -0.074 0.000 1.007 70 T CB 2.135 70.957 68.868 -0.078 0.000 1.335 70 T HN 0.707 nan 8.240 nan 0.000 0.504 71 D N 0.394 120.754 120.400 -0.068 0.000 2.937 71 D HA 0.550 5.190 4.640 0.001 0.000 0.215 71 D C -1.518 174.751 176.300 -0.052 0.000 1.274 71 D CA -0.230 53.738 54.000 -0.053 0.000 0.869 71 D CB 1.904 42.676 40.800 -0.047 0.000 1.675 71 D HN 0.678 nan 8.370 nan 0.000 0.538 72 S N 3.037 118.706 115.700 -0.052 0.000 2.677 72 S HA 0.715 5.186 4.470 0.001 0.000 0.283 72 S C -0.476 174.089 174.600 -0.059 0.000 1.159 72 S CA -1.122 57.040 58.200 -0.063 0.000 1.001 72 S CB 1.768 64.928 63.200 -0.066 0.000 1.032 72 S HN 0.379 nan 8.310 nan 0.000 0.487 73 R N 1.115 121.574 120.500 -0.068 0.000 2.549 73 R HA 0.587 4.928 4.340 0.001 0.000 0.259 73 R C 0.266 176.533 176.300 -0.055 0.000 1.095 73 R CA -0.581 55.485 56.100 -0.056 0.000 1.148 73 R CB 0.544 30.812 30.300 -0.053 0.000 1.181 73 R HN 0.787 nan 8.270 nan 0.000 0.571 74 c N 1.162 119.738 118.600 -0.040 0.000 2.711 74 c HA 0.271 4.842 4.570 0.001 0.000 0.306 74 c C -1.749 172.335 174.090 -0.011 0.000 1.479 74 c CA -0.817 55.495 56.329 -0.029 0.000 2.271 74 c CB -0.254 42.239 42.510 -0.028 0.000 2.155 74 c HN 0.515 nan 8.230 nan 0.000 0.674 75 P HA 0.197 nan 4.420 nan 0.000 0.274 75 P C 0.165 177.486 177.300 0.035 0.000 1.246 75 P CA 0.944 64.070 63.100 0.043 0.000 0.795 75 P CB 0.182 31.920 31.700 0.063 0.000 1.006 76 T N -2.640 111.943 114.554 0.048 0.000 3.897 76 T HA -0.282 4.068 4.350 0.001 0.000 0.353 76 T C 0.261 174.973 174.700 0.019 0.000 0.758 76 T CA 1.138 63.259 62.100 0.036 0.000 1.883 76 T CB -2.802 66.086 68.868 0.034 0.000 1.849 76 T HN 0.671 nan 8.240 nan 0.000 0.791 77 Q N 0.001 119.808 119.800 0.011 0.000 2.038 77 Q HA 0.464 4.805 4.340 0.001 0.000 0.240 77 Q C 0.949 176.941 176.000 -0.014 0.000 0.831 77 Q CA -0.101 55.700 55.803 -0.004 0.000 1.068 77 Q CB 1.044 29.775 28.738 -0.012 0.000 1.241 77 Q HN 1.227 nan 8.270 nan 0.000 0.435 78 G N 2.049 110.846 108.800 -0.005 0.000 2.916 78 G HA2 -0.305 3.655 3.960 0.001 0.000 0.533 78 G HA3 -0.305 3.655 3.960 0.001 0.000 0.533 78 G C -0.161 174.704 174.900 -0.057 0.000 1.516 78 G CA -0.086 45.002 45.100 -0.019 0.000 0.944 78 G HN 0.480 nan 8.290 nan 0.000 0.555 79 E N 0.267 120.411 120.200 -0.094 0.000 2.447 79 E HA 0.472 4.823 4.350 0.001 0.000 0.259 79 E C 0.736 177.266 176.600 -0.116 0.000 1.196 79 E CA -0.123 56.167 56.400 -0.184 0.000 0.995 79 E CB 0.419 29.914 29.700 -0.341 0.000 0.974 79 E HN 1.563 nan 8.360 nan 0.000 0.465 80 A N 1.325 124.098 122.820 -0.079 0.000 2.264 80 A HA 0.649 4.970 4.320 0.001 0.000 0.304 80 A C 0.013 177.646 177.584 0.082 0.000 1.100 80 A CA -0.815 51.218 52.037 -0.007 0.000 0.839 80 A CB 0.281 19.272 19.000 -0.014 0.000 1.121 80 A HN 0.664 nan 8.150 nan 0.000 0.496 81 I N -2.091 118.503 120.570 0.041 0.000 2.802 81 I HA 0.747 4.917 4.170 0.001 0.000 0.298 81 I C -1.456 174.655 176.117 -0.010 0.000 1.176 81 I CA -0.805 60.524 61.300 0.048 0.000 1.025 81 I CB 1.941 39.961 38.000 0.033 0.000 1.243 81 I HN 0.466 nan 8.210 nan 0.000 0.424 82 L N 4.443 125.645 121.223 -0.034 0.000 2.370 82 L HA 0.601 4.941 4.340 0.001 0.000 0.266 82 L C -1.768 175.050 176.870 -0.088 0.000 1.002 82 L CA -1.460 53.332 54.840 -0.080 0.000 0.818 82 L CB 2.740 44.726 42.059 -0.122 0.000 1.325 82 L HN 0.459 nan 8.230 nan 0.000 0.418 83 P HA -0.088 nan 4.420 nan 0.000 0.226 83 P C 0.623 177.837 177.300 -0.143 0.000 1.153 83 P CA 0.909 63.950 63.100 -0.099 0.000 0.777 83 P CB 0.494 32.137 31.700 -0.095 0.000 0.794 84 E N 0.615 120.672 120.200 -0.240 0.000 2.204 84 E HA -0.132 4.219 4.350 0.001 0.000 0.194 84 E C 1.931 178.441 176.600 -0.149 0.000 0.989 84 E CA 0.801 56.980 56.400 -0.369 0.000 0.824 84 E CB -0.616 28.656 29.700 -0.713 0.000 0.756 84 E HN 0.430 nan 8.360 nan 0.000 0.477 85 E N 0.421 120.563 120.200 -0.097 0.000 2.209 85 E HA -0.236 4.115 4.350 0.001 0.000 0.196 85 E C 1.681 178.282 176.600 0.002 0.000 0.993 85 E CA 0.976 57.356 56.400 -0.033 0.000 0.819 85 E CB -0.057 29.631 29.700 -0.021 0.000 0.745 85 E HN 0.413 nan 8.360 nan 0.000 0.477 86 Q N 0.224 120.018 119.800 -0.011 0.000 2.398 86 Q HA 0.000 4.341 4.340 0.001 0.000 0.204 86 Q C 0.311 176.324 176.000 0.021 0.000 0.932 86 Q CA -0.006 55.800 55.803 0.006 0.000 0.916 86 Q CB 0.393 29.128 28.738 -0.005 0.000 1.024 86 Q HN 0.104 nan 8.270 nan 0.000 0.504 87 D N 0.270 120.687 120.400 0.029 0.000 2.341 87 D HA -0.000 4.641 4.640 0.001 0.000 0.245 87 D C 0.747 177.126 176.300 0.132 0.000 1.106 87 D CA 0.234 54.288 54.000 0.090 0.000 0.905 87 D CB 1.145 42.034 40.800 0.147 0.000 1.202 87 D HN -0.011 nan 8.370 nan 0.000 0.426 88 Q N 1.818 121.688 119.800 0.117 0.000 2.402 88 Q HA 0.018 4.359 4.340 0.001 0.000 0.206 88 Q C 0.916 177.001 176.000 0.142 0.000 0.919 88 Q CA 0.307 56.169 55.803 0.098 0.000 0.923 88 Q CB 0.127 28.886 28.738 0.035 0.000 1.048 88 Q HN 0.415 nan 8.270 nan 0.000 0.515 89 N N 0.015 118.819 118.700 0.172 0.000 2.396 89 N HA -0.071 4.670 4.740 0.001 0.000 0.180 89 N C -0.261 175.298 175.510 0.081 0.000 1.028 89 N CA 0.679 53.800 53.050 0.118 0.000 0.893 89 N CB 0.043 38.571 38.487 0.069 0.000 0.967 89 N HN 0.207 nan 8.380 nan 0.000 0.440 90 Y N -0.490 119.869 120.300 0.098 0.000 2.360 90 Y HA 0.428 4.979 4.550 0.002 0.000 0.337 90 Y C 0.135 176.095 175.900 0.100 0.000 1.039 90 Y CA -0.910 57.249 58.100 0.098 0.000 1.109 90 Y CB 1.559 40.050 38.460 0.053 0.000 1.201 90 Y HN -0.347 nan 8.280 nan 0.000 0.458 91 V N 4.195 124.257 119.914 0.247 0.000 2.435 91 V HA 0.639 4.760 4.120 0.001 0.000 0.290 91 V C -0.942 175.311 176.094 0.265 0.000 1.030 91 V CA -0.485 61.940 62.300 0.208 0.000 0.881 91 V CB 0.226 32.122 31.823 0.121 0.000 0.983 91 V HN 0.948 nan 8.190 nan 0.000 0.445 92 c N 5.732 124.439 118.600 0.179 0.000 2.797 92 c HA 0.688 5.259 4.570 0.001 0.000 0.306 92 c C -0.447 173.634 174.090 -0.015 0.000 1.207 92 c CA -1.281 55.057 56.329 0.016 0.000 1.507 92 c CB 1.673 44.128 42.510 -0.092 0.000 2.028 92 c HN 0.935 nan 8.230 nan 0.000 0.475 93 K N 0.932 121.204 120.400 -0.214 0.000 2.468 93 K HA 0.452 4.773 4.320 0.001 0.000 0.252 93 K C -1.093 175.366 176.600 -0.236 0.000 0.932 93 K CA -0.453 55.763 56.287 -0.119 0.000 0.794 93 K CB 1.094 33.662 32.500 0.113 0.000 1.241 93 K HN 0.858 nan 8.250 nan 0.000 0.428 94 H N 0.671 119.732 119.070 -0.015 0.000 2.482 94 H HA 0.383 4.939 4.556 0.002 0.000 0.344 94 H C -0.125 175.216 175.328 0.022 0.000 1.151 94 H CA 0.155 56.186 56.048 -0.029 0.000 1.300 94 H CB 2.200 31.966 29.762 0.006 0.000 1.494 94 H HN 0.658 nan 8.280 nan 0.000 0.542 95 T N 0.946 115.575 114.554 0.125 0.000 2.700 95 T HA 0.347 4.698 4.350 0.001 0.000 0.307 95 T C -1.935 172.795 174.700 0.050 0.000 1.580 95 T CA -0.623 61.591 62.100 0.189 0.000 0.992 95 T CB 0.503 69.444 68.868 0.121 0.000 1.577 95 T HN 0.348 nan 8.240 nan 0.000 0.496 96 Y N 1.085 121.407 120.300 0.037 0.000 2.341 96 Y HA 0.624 5.174 4.550 0.001 0.000 0.338 96 Y C 0.189 176.107 175.900 0.030 0.000 0.965 96 Y CA -0.793 57.324 58.100 0.029 0.000 1.108 96 Y CB 1.862 40.337 38.460 0.025 0.000 1.180 96 Y HN 0.550 nan 8.280 nan 0.000 0.458 97 V N -0.073 119.897 119.914 0.093 0.000 2.680 97 V HA 0.602 4.722 4.120 0.001 0.000 0.309 97 V C -0.455 175.686 176.094 0.078 0.000 1.052 97 V CA -1.088 61.258 62.300 0.077 0.000 0.908 97 V CB 1.800 33.644 31.823 0.035 0.000 1.001 97 V HN 0.595 nan 8.190 nan 0.000 0.431 98 D N 3.880 124.329 120.400 0.081 0.000 2.525 98 D HA 0.285 4.926 4.640 0.001 0.000 0.235 98 D C 0.022 176.364 176.300 0.070 0.000 1.137 98 D CA 0.650 54.700 54.000 0.085 0.000 0.868 98 D CB 0.333 41.182 40.800 0.082 0.000 1.180 98 D HN 0.514 nan 8.370 nan 0.000 0.465 99 R N 1.035 121.579 120.500 0.072 0.000 2.686 99 R HA 0.812 5.153 4.340 0.001 0.000 0.283 99 R C 0.266 176.553 176.300 -0.023 0.000 0.978 99 R CA -0.904 55.209 56.100 0.022 0.000 0.897 99 R CB 2.205 32.503 30.300 -0.003 0.000 1.192 99 R HN 0.574 nan 8.270 nan 0.000 0.457 100 G N -0.111 108.618 108.800 -0.118 0.000 2.706 100 G HA2 0.295 4.256 3.960 0.001 0.000 0.307 100 G HA3 0.295 4.256 3.960 0.001 0.000 0.307 100 G C -0.397 174.345 174.900 -0.264 0.000 1.307 100 G CA -0.535 44.273 45.100 -0.486 0.000 0.790 100 G HN 0.397 nan 8.290 nan 0.000 0.503 101 W N 0.492 121.458 121.300 -0.557 0.000 2.333 101 W HA 0.026 4.687 4.660 0.001 0.000 0.316 101 W C 2.567 179.033 176.519 -0.089 0.000 1.215 101 W CA 1.634 58.847 57.345 -0.221 0.000 1.278 101 W CB -1.340 28.100 29.460 -0.034 0.000 1.154 101 W HN 0.730 nan 8.180 nan 0.000 0.486 102 G N 1.473 110.412 108.800 0.232 0.000 2.681 102 G HA2 -0.381 3.580 3.960 0.001 0.000 0.220 102 G HA3 -0.381 3.580 3.960 0.001 0.000 0.220 102 G C 0.926 175.874 174.900 0.080 0.000 1.210 102 G CA 1.677 46.864 45.100 0.145 0.000 0.783 102 G HN 0.444 nan 8.290 nan 0.000 0.609 103 N N 0.107 118.839 118.700 0.054 0.000 2.375 103 N HA 0.393 5.134 4.740 0.001 0.000 0.220 103 N C 1.103 176.615 175.510 0.003 0.000 1.170 103 N CA 0.752 53.818 53.050 0.026 0.000 0.833 103 N CB 0.272 38.773 38.487 0.023 0.000 1.069 103 N HN 0.685 nan 8.380 nan 0.000 0.479 104 G N -1.334 107.466 108.800 0.000 0.000 2.132 104 G HA2 -0.254 3.707 3.960 0.001 0.000 0.234 104 G HA3 -0.254 3.707 3.960 0.001 0.000 0.234 104 G C -0.353 174.518 174.900 -0.049 0.000 0.989 104 G CA -0.041 45.044 45.100 -0.025 0.000 0.676 104 G HN 0.479 nan 8.290 nan 0.000 0.522 105 c N 0.973 119.537 118.600 -0.061 0.000 2.455 105 c HA 0.607 5.178 4.570 0.001 0.000 0.321 105 c C 1.967 175.991 174.090 -0.110 0.000 1.102 105 c CA -0.022 56.257 56.329 -0.083 0.000 1.413 105 c CB 0.345 42.811 42.510 -0.075 0.000 1.952 105 c HN 0.855 nan 8.230 nan 0.000 0.428 106 G N 2.330 111.059 108.800 -0.117 0.000 2.605 106 G HA2 -0.161 3.800 3.960 0.001 0.000 0.222 106 G HA3 -0.161 3.800 3.960 0.001 0.000 0.222 106 G C 0.617 175.526 174.900 0.016 0.000 1.092 106 G CA 0.782 45.800 45.100 -0.137 0.000 0.730 106 G HN 0.670 nan 8.290 nan 0.000 0.588 107 L N -0.159 121.036 121.223 -0.047 0.000 2.322 107 L HA 0.609 4.950 4.340 0.001 0.000 0.279 107 L C -0.801 175.985 176.870 -0.140 0.000 1.036 107 L CA -1.060 53.781 54.840 0.002 0.000 0.807 107 L CB 1.512 43.592 42.059 0.034 0.000 1.226 107 L HN -0.033 nan 8.230 nan 0.000 0.433 108 F N 1.920 121.931 119.950 0.101 0.000 2.404 108 F HA 0.739 5.266 4.527 0.001 0.000 0.339 108 F C 0.809 176.631 175.800 0.038 0.000 1.105 108 F CA 0.117 58.144 58.000 0.045 0.000 1.087 108 F CB 1.799 40.789 39.000 -0.016 0.000 1.143 108 F HN 0.529 nan 8.300 nan 0.000 0.491 109 G N 2.196 111.122 108.800 0.211 0.000 2.356 109 G HA2 0.147 4.107 3.960 0.001 0.000 0.288 109 G HA3 0.147 4.107 3.960 0.001 0.000 0.288 109 G C -1.918 173.056 174.900 0.123 0.000 1.302 109 G CA -1.259 43.926 45.100 0.142 0.000 0.887 109 G HN 0.228 nan 8.290 nan 0.000 0.521 110 K N 0.771 121.248 120.400 0.128 0.000 2.316 110 K HA 0.501 4.822 4.320 0.001 0.000 0.289 110 K C 0.772 177.488 176.600 0.194 0.000 1.070 110 K CA 0.137 56.527 56.287 0.171 0.000 0.928 110 K CB 1.073 33.695 32.500 0.204 0.000 1.039 110 K HN 0.861 nan 8.250 nan 0.000 0.480 111 G N 1.284 110.148 108.800 0.107 0.000 2.562 111 G HA2 0.249 4.210 3.960 0.001 0.000 0.275 111 G HA3 0.249 4.210 3.960 0.001 0.000 0.275 111 G C -0.317 174.469 174.900 -0.190 0.000 1.196 111 G CA -0.519 44.582 45.100 0.002 0.000 0.908 111 G HN 0.535 nan 8.290 nan 0.000 0.524 112 S N -0.986 114.532 115.700 -0.304 0.000 2.578 112 S HA 0.734 5.205 4.470 0.001 0.000 0.283 112 S C -0.522 173.884 174.600 -0.324 0.000 1.195 112 S CA -0.750 57.100 58.200 -0.583 0.000 1.050 112 S CB 1.741 64.705 63.200 -0.393 0.000 1.012 112 S HN 0.944 nan 8.310 nan 0.000 0.511 113 L N 1.886 122.934 121.223 -0.292 0.000 2.611 113 L HA 0.704 5.045 4.340 0.001 0.000 0.260 113 L C -1.719 175.131 176.870 -0.033 0.000 0.924 113 L CA -0.661 54.106 54.840 -0.123 0.000 0.901 113 L CB 1.762 43.752 42.059 -0.116 0.000 1.369 113 L HN 0.735 nan 8.230 nan 0.000 0.415 114 V N 3.728 123.614 119.914 -0.047 0.000 2.656 114 V HA 0.805 4.926 4.120 0.001 0.000 0.307 114 V C -0.601 175.361 176.094 -0.219 0.000 1.051 114 V CA 0.197 62.380 62.300 -0.197 0.000 0.893 114 V CB 2.371 33.999 31.823 -0.326 0.000 0.999 114 V HN 0.902 nan 8.190 nan 0.000 0.426 115 T N 5.126 119.494 114.554 -0.309 0.000 2.907 115 T HA 0.676 5.026 4.350 0.001 0.000 0.292 115 T C -0.892 173.631 174.700 -0.294 0.000 1.043 115 T CA -0.357 61.570 62.100 -0.288 0.000 1.003 115 T CB 1.496 70.150 68.868 -0.357 0.000 1.084 115 T HN 0.869 nan 8.240 nan 0.000 0.483 116 c N 1.412 119.933 118.600 -0.132 0.000 2.971 116 c HA 0.996 5.567 4.570 0.001 0.000 0.310 116 c C -0.620 173.587 174.090 0.194 0.000 1.285 116 c CA -0.580 55.777 56.329 0.047 0.000 1.593 116 c CB 1.453 44.022 42.510 0.099 0.000 2.076 116 c HN 1.090 nan 8.230 nan 0.000 0.472 117 A N 1.546 124.558 122.820 0.319 0.000 2.485 117 A HA 0.600 4.921 4.320 0.001 0.000 0.285 117 A C -0.985 176.526 177.584 -0.122 0.000 1.045 117 A CA -0.481 51.655 52.037 0.164 0.000 0.792 117 A CB 0.607 19.720 19.000 0.188 0.000 1.307 117 A HN 0.854 nan 8.150 nan 0.000 0.406 118 K N 3.203 123.275 120.400 -0.547 0.000 2.351 118 K HA 0.239 4.560 4.320 0.001 0.000 0.287 118 K C -0.584 175.895 176.600 -0.200 0.000 1.068 118 K CA 0.118 55.928 56.287 -0.795 0.000 0.998 118 K CB -0.092 31.916 32.500 -0.820 0.000 0.968 118 K HN 0.584 nan 8.250 nan 0.000 0.464 119 F N 4.112 123.906 119.950 -0.261 0.000 2.412 119 F HA 0.145 4.672 4.527 0.000 0.000 0.348 119 F C -0.232 175.487 175.800 -0.135 0.000 1.102 119 F CA -0.477 57.425 58.000 -0.162 0.000 1.196 119 F CB 0.823 39.750 39.000 -0.120 0.000 1.144 119 F HN 0.558 nan 8.300 nan 0.000 0.541 120 Q N 7.091 126.655 119.800 -0.393 0.000 2.271 120 Q HA 0.291 4.632 4.340 0.001 0.000 0.268 120 Q C -1.866 173.750 176.000 -0.640 0.000 1.021 120 Q CA -0.893 54.609 55.803 -0.501 0.000 0.802 120 Q CB 1.814 30.434 28.738 -0.195 0.000 1.282 120 Q HN 0.881 nan 8.270 nan 0.000 0.431 121 c N 5.446 123.571 118.600 -0.793 0.000 2.415 121 c HA 0.412 4.982 4.570 0.001 0.000 0.369 121 c C 1.203 175.140 174.090 -0.256 0.000 1.279 121 c CA -0.446 55.488 56.329 -0.658 0.000 1.886 121 c CB -0.798 41.047 42.510 -1.109 0.000 2.468 121 c HN 1.063 nan 8.230 nan 0.000 0.553 122 L N 3.632 124.753 121.223 -0.171 0.000 2.121 122 L HA 0.253 4.593 4.340 0.001 0.000 0.200 122 L C 0.947 177.792 176.870 -0.042 0.000 1.132 122 L CA 0.976 55.770 54.840 -0.076 0.000 0.782 122 L CB -0.491 41.537 42.059 -0.052 0.000 0.940 122 L HN 0.553 nan 8.230 nan 0.000 0.458 123 E N 0.830 121.005 120.200 -0.040 0.000 2.191 123 E HA 0.452 4.803 4.350 0.001 0.000 0.274 123 E C -0.859 175.740 176.600 -0.001 0.000 0.948 123 E CA -0.160 56.240 56.400 0.000 0.000 0.802 123 E CB 1.953 31.660 29.700 0.013 0.000 1.137 123 E HN 0.234 nan 8.360 nan 0.000 0.397 124 S N 1.494 117.234 115.700 0.067 0.000 2.564 124 S HA 0.633 5.104 4.470 0.001 0.000 0.274 124 S C -0.123 174.575 174.600 0.164 0.000 1.124 124 S CA -0.858 57.418 58.200 0.127 0.000 0.869 124 S CB 0.976 64.337 63.200 0.268 0.000 1.105 124 S HN 0.383 nan 8.310 nan 0.000 0.472 125 I N 1.387 122.073 120.570 0.193 0.000 2.713 125 I HA 0.381 4.552 4.170 0.001 0.000 0.300 125 I C 0.234 176.499 176.117 0.247 0.000 1.009 125 I CA -0.392 61.034 61.300 0.210 0.000 1.305 125 I CB 0.976 39.108 38.000 0.221 0.000 1.430 125 I HN 0.669 nan 8.210 nan 0.000 0.546 126 E N 3.075 123.401 120.200 0.210 0.000 2.224 126 E HA 0.395 4.746 4.350 0.001 0.000 0.265 126 E C -0.567 176.093 176.600 0.100 0.000 0.878 126 E CA -0.565 55.941 56.400 0.178 0.000 0.759 126 E CB 2.095 31.870 29.700 0.125 0.000 1.164 126 E HN 0.778 nan 8.360 nan 0.000 0.414 127 G N 3.206 112.040 108.800 0.058 0.000 2.428 127 G HA2 0.336 4.297 3.960 0.001 0.000 0.320 127 G HA3 0.336 4.297 3.960 0.001 0.000 0.320 127 G C -0.202 174.564 174.900 -0.224 0.000 1.098 127 G CA -0.370 44.486 45.100 -0.407 0.000 0.984 127 G HN 0.229 nan 8.290 nan 0.000 0.444 128 K N 1.224 121.522 120.400 -0.169 0.000 2.210 128 K HA 0.637 4.957 4.320 0.001 0.000 0.236 128 K C -0.641 175.905 176.600 -0.091 0.000 1.016 128 K CA -0.830 55.411 56.287 -0.077 0.000 0.913 128 K CB 2.438 34.920 32.500 -0.029 0.000 1.141 128 K HN 0.439 nan 8.250 nan 0.000 0.462 129 I N 1.554 122.098 120.570 -0.043 0.000 2.503 129 I HA 0.228 4.399 4.170 0.001 0.000 0.282 129 I C -1.148 174.942 176.117 -0.045 0.000 1.059 129 I CA -0.901 60.382 61.300 -0.029 0.000 1.081 129 I CB 1.149 39.154 38.000 0.008 0.000 1.210 129 I HN 0.399 nan 8.210 nan 0.000 0.450 130 V N 5.004 124.866 119.914 -0.087 0.000 2.732 130 V HA 0.718 4.838 4.120 0.001 0.000 0.310 130 V C -0.749 175.245 176.094 -0.166 0.000 1.053 130 V CA -0.264 61.913 62.300 -0.204 0.000 0.957 130 V CB 1.655 33.223 31.823 -0.425 0.000 1.018 130 V HN 0.880 nan 8.190 nan 0.000 0.452 131 Q N 1.067 120.775 119.800 -0.154 0.000 2.331 131 Q HA 0.419 4.760 4.340 0.001 0.000 0.272 131 Q C 0.383 176.414 176.000 0.052 0.000 1.062 131 Q CA -0.815 55.010 55.803 0.036 0.000 0.806 131 Q CB 1.656 30.439 28.738 0.075 0.000 1.312 131 Q HN 0.818 nan 8.270 nan 0.000 0.431 132 H N 2.443 121.626 119.070 0.189 0.000 2.079 132 H HA -0.272 4.285 4.556 0.001 0.000 0.202 132 H C -0.175 175.158 175.328 0.007 0.000 1.107 132 H CA 2.696 58.846 56.048 0.170 0.000 1.569 132 H CB 0.134 30.020 29.762 0.206 0.000 1.914 132 H HN 0.844 nan 8.280 nan 0.000 0.843 133 E N 0.599 120.822 120.200 0.038 0.000 2.710 133 E HA -0.068 4.282 4.350 0.001 0.000 0.299 133 E C 0.233 176.786 176.600 -0.078 0.000 1.132 133 E CA 0.336 56.698 56.400 -0.063 0.000 1.220 133 E CB -0.315 29.377 29.700 -0.012 0.000 1.058 133 E HN 0.457 nan 8.360 nan 0.000 0.472 134 N N 0.052 118.669 118.700 -0.138 0.000 2.026 134 N HA 0.050 4.791 4.740 0.001 0.000 0.239 134 N C -0.997 174.393 175.510 -0.201 0.000 1.283 134 N CA -0.084 52.871 53.050 -0.158 0.000 0.816 134 N CB 0.618 38.984 38.487 -0.201 0.000 1.263 134 N HN 0.060 nan 8.380 nan 0.000 0.470 135 L N -0.045 121.018 121.223 -0.267 0.000 2.334 135 L HA 0.633 4.973 4.340 0.001 0.000 0.272 135 L C -0.517 176.174 176.870 -0.299 0.000 1.020 135 L CA -0.605 54.027 54.840 -0.346 0.000 0.812 135 L CB 1.236 42.958 42.059 -0.561 0.000 1.264 135 L HN -0.192 nan 8.230 nan 0.000 0.439 136 K N 1.854 122.078 120.400 -0.294 0.000 2.507 136 K HA 0.435 4.756 4.320 0.001 0.000 0.253 136 K C -1.521 174.981 176.600 -0.163 0.000 0.969 136 K CA -0.546 55.653 56.287 -0.147 0.000 0.908 136 K CB 1.137 33.596 32.500 -0.068 0.000 1.127 136 K HN 0.413 nan 8.250 nan 0.000 0.437 137 Y N 0.655 120.935 120.300 -0.032 0.000 2.346 137 Y HA 0.118 4.669 4.550 0.001 0.000 0.330 137 Y C 0.923 176.824 175.900 0.001 0.000 1.178 137 Y CA -0.143 57.952 58.100 -0.008 0.000 1.331 137 Y CB 0.908 39.361 38.460 -0.011 0.000 1.253 137 Y HN 0.320 nan 8.280 nan 0.000 0.529 138 T N 3.125 117.773 114.554 0.156 0.000 2.912 138 T HA 0.393 4.744 4.350 0.001 0.000 0.326 138 T C -0.548 174.202 174.700 0.083 0.000 1.080 138 T CA -0.620 61.536 62.100 0.094 0.000 1.000 138 T CB 0.307 69.209 68.868 0.057 0.000 1.008 138 T HN 0.308 nan 8.240 nan 0.000 0.473 139 V N 4.663 124.616 119.914 0.064 0.000 2.546 139 V HA 0.448 4.569 4.120 0.001 0.000 0.284 139 V C 0.207 176.313 176.094 0.020 0.000 1.050 139 V CA -0.737 61.586 62.300 0.038 0.000 0.981 139 V CB 1.423 33.258 31.823 0.020 0.000 0.990 139 V HN 0.794 nan 8.190 nan 0.000 0.474 140 I N 6.171 126.747 120.570 0.011 0.000 2.355 140 I HA 0.521 4.692 4.170 0.001 0.000 0.288 140 I C -0.769 175.339 176.117 -0.016 0.000 0.999 140 I CA -0.487 60.813 61.300 -0.000 0.000 1.163 140 I CB 0.929 38.930 38.000 0.001 0.000 1.316 140 I HN 0.530 nan 8.210 nan 0.000 0.454 141 I N 7.144 127.702 120.570 -0.021 0.000 2.371 141 I HA 0.248 4.419 4.170 0.001 0.000 0.282 141 I C -0.227 175.863 176.117 -0.045 0.000 1.031 141 I CA -0.156 61.120 61.300 -0.040 0.000 1.180 141 I CB 1.426 39.400 38.000 -0.043 0.000 1.336 141 I HN 0.448 nan 8.210 nan 0.000 0.467 142 T N 5.650 120.176 114.554 -0.047 0.000 2.749 142 T HA 0.367 4.718 4.350 0.001 0.000 0.287 142 T C 0.196 174.856 174.700 -0.067 0.000 0.970 142 T CA -0.312 61.765 62.100 -0.038 0.000 0.980 142 T CB 1.326 70.189 68.868 -0.009 0.000 0.924 142 T HN 0.105 nan 8.240 nan 0.000 0.456 143 V N 4.134 123.979 119.914 -0.114 0.000 2.775 143 V HA 0.118 4.239 4.120 0.001 0.000 0.299 143 V C 0.783 176.829 176.094 -0.081 0.000 1.062 143 V CA -0.508 61.658 62.300 -0.223 0.000 1.063 143 V CB 0.535 32.070 31.823 -0.480 0.000 0.994 143 V HN 0.882 nan 8.190 nan 0.000 0.483 144 H N 3.062 121.991 119.070 -0.234 0.000 3.216 144 H HA 0.048 4.605 4.556 0.001 0.000 0.263 144 H C 0.960 176.207 175.328 -0.135 0.000 1.601 144 H CA -0.293 55.658 56.048 -0.162 0.000 1.509 144 H CB 0.297 29.969 29.762 -0.151 0.000 1.759 144 H HN 0.768 nan 8.280 nan 0.000 0.533 145 T N 1.179 115.743 114.554 0.017 0.000 2.812 145 T HA -0.058 4.293 4.350 0.001 0.000 0.264 145 T C 1.900 176.607 174.700 0.012 0.000 1.042 145 T CA 1.167 63.307 62.100 0.067 0.000 1.140 145 T CB 0.053 68.977 68.868 0.093 0.000 0.870 145 T HN 0.901 nan 8.240 nan 0.000 0.445 146 G N 1.776 110.549 108.800 -0.045 0.000 2.159 146 G HA2 -0.196 3.765 3.960 0.001 0.000 0.227 146 G HA3 -0.196 3.765 3.960 0.001 0.000 0.227 146 G C -0.121 174.742 174.900 -0.062 0.000 0.986 146 G CA 0.077 45.127 45.100 -0.084 0.000 0.651 146 G HN 0.609 nan 8.290 nan 0.000 0.523 147 D N 0.339 120.719 120.400 -0.032 0.000 2.449 147 D HA 0.049 4.690 4.640 0.001 0.000 0.236 147 D C 1.465 177.728 176.300 -0.061 0.000 1.149 147 D CA 0.543 54.530 54.000 -0.021 0.000 0.878 147 D CB 0.529 41.341 40.800 0.020 0.000 1.198 147 D HN 0.370 nan 8.370 nan 0.000 0.446 148 Q N 2.336 122.069 119.800 -0.112 0.000 2.142 148 Q HA -0.294 4.047 4.340 0.001 0.000 0.213 148 Q C 0.931 176.738 176.000 -0.321 0.000 1.004 148 Q CA 2.081 57.724 55.803 -0.267 0.000 0.883 148 Q CB -0.015 28.459 28.738 -0.439 0.000 0.939 148 Q HN 0.685 nan 8.270 nan 0.000 0.413 149 H N -1.657 117.408 119.070 -0.008 0.000 2.729 149 H HA 0.104 4.661 4.556 0.001 0.000 0.263 149 H C 1.627 176.942 175.328 -0.021 0.000 0.961 149 H CA 0.360 56.401 56.048 -0.011 0.000 1.217 149 H CB 0.179 29.939 29.762 -0.005 0.000 1.447 149 H HN 0.291 nan 8.280 nan 0.000 0.496 150 Q N 1.749 121.597 119.800 0.080 0.000 2.468 150 Q HA -0.120 4.221 4.340 0.001 0.000 0.216 150 Q C 0.047 176.040 176.000 -0.012 0.000 0.991 150 Q CA 0.564 56.383 55.803 0.026 0.000 0.900 150 Q CB -0.033 28.705 28.738 -0.000 0.000 0.930 150 Q HN 0.246 nan 8.270 nan 0.000 0.473 151 V N 1.742 121.644 119.914 -0.019 0.000 2.382 151 V HA 0.123 4.244 4.120 0.001 0.000 0.250 151 V C 1.014 177.097 176.094 -0.019 0.000 1.069 151 V CA 0.811 63.086 62.300 -0.042 0.000 1.130 151 V CB -0.623 31.174 31.823 -0.043 0.000 1.165 151 V HN 0.533 nan 8.190 nan 0.000 0.483 152 G N 3.559 112.344 108.800 -0.024 0.000 2.182 152 G HA2 -0.246 3.715 3.960 0.001 0.000 0.248 152 G HA3 -0.246 3.715 3.960 0.001 0.000 0.248 152 G C 0.052 174.949 174.900 -0.005 0.000 1.042 152 G CA -0.067 45.025 45.100 -0.012 0.000 0.775 152 G HN 0.616 nan 8.290 nan 0.000 0.501 153 N N 0.978 119.677 118.700 -0.001 0.000 2.439 153 N HA 0.288 5.029 4.740 0.001 0.000 0.249 153 N C 1.095 176.603 175.510 -0.004 0.000 1.003 153 N CA -0.261 52.790 53.050 0.002 0.000 0.942 153 N CB 0.586 39.081 38.487 0.013 0.000 1.115 153 N HN 0.578 nan 8.380 nan 0.000 0.505 154 E N 0.884 121.079 120.200 -0.009 0.000 2.301 154 E HA -0.010 4.341 4.350 0.001 0.000 0.195 154 E C 0.731 177.324 176.600 -0.010 0.000 1.171 154 E CA 0.168 56.561 56.400 -0.012 0.000 1.142 154 E CB -0.133 29.557 29.700 -0.018 0.000 1.218 154 E HN 0.611 nan 8.360 nan 0.000 0.448 155 T N -3.047 111.503 114.554 -0.007 0.000 3.085 155 T HA -0.092 4.259 4.350 0.001 0.000 0.241 155 T C 1.947 176.647 174.700 -0.000 0.000 0.988 155 T CA -0.098 61.999 62.100 -0.006 0.000 1.117 155 T CB -0.116 68.747 68.868 -0.010 0.000 0.978 155 T HN 0.063 nan 8.240 nan 0.000 0.454 156 Q N 1.751 121.554 119.800 0.005 0.000 2.368 156 Q HA 0.086 4.426 4.340 0.001 0.000 0.210 156 Q C 1.306 177.312 176.000 0.010 0.000 0.982 156 Q CA 0.648 56.459 55.803 0.012 0.000 0.884 156 Q CB -0.858 27.892 28.738 0.021 0.000 0.933 156 Q HN 0.712 nan 8.270 nan 0.000 0.460 157 G N -0.195 108.607 108.800 0.003 0.000 2.902 157 G HA2 0.056 4.016 3.960 0.001 0.000 0.240 157 G HA3 0.056 4.016 3.960 0.001 0.000 0.240 157 G C -0.676 174.226 174.900 0.004 0.000 1.244 157 G CA -0.435 44.665 45.100 -0.001 0.000 0.862 157 G HN 0.146 nan 8.290 nan 0.000 0.603 158 V N 1.370 121.284 119.914 0.000 0.000 2.313 158 V HA 0.239 4.359 4.120 0.001 0.000 0.278 158 V C 0.564 176.661 176.094 0.004 0.000 1.017 158 V CA -0.640 61.663 62.300 0.006 0.000 0.823 158 V CB 0.874 32.702 31.823 0.008 0.000 1.010 158 V HN 0.852 nan 8.190 nan 0.000 0.443 159 T N 3.986 118.545 114.554 0.008 0.000 2.932 159 T HA 0.534 4.885 4.350 0.001 0.000 0.312 159 T C 0.209 174.916 174.700 0.012 0.000 1.071 159 T CA 0.065 62.171 62.100 0.010 0.000 1.128 159 T CB 1.049 69.923 68.868 0.011 0.000 0.984 159 T HN 1.004 nan 8.240 nan 0.000 0.549 160 A N 2.526 125.356 122.820 0.015 0.000 2.465 160 A HA 0.559 4.880 4.320 0.001 0.000 0.292 160 A C -0.735 176.866 177.584 0.028 0.000 1.041 160 A CA -0.897 51.151 52.037 0.017 0.000 0.718 160 A CB 1.188 20.195 19.000 0.011 0.000 1.266 160 A HN 0.779 nan 8.150 nan 0.000 0.403 161 E N 1.842 122.058 120.200 0.028 0.000 2.156 161 E HA 0.429 4.780 4.350 0.001 0.000 0.279 161 E C -1.012 175.615 176.600 0.045 0.000 0.965 161 E CA -0.478 55.946 56.400 0.040 0.000 0.789 161 E CB 2.220 31.935 29.700 0.026 0.000 1.098 161 E HN 0.477 nan 8.360 nan 0.000 0.397 162 I N 3.799 124.416 120.570 0.078 0.000 2.420 162 I HA 0.235 4.406 4.170 0.001 0.000 0.282 162 I C -0.703 175.497 176.117 0.138 0.000 1.019 162 I CA -0.192 61.149 61.300 0.069 0.000 1.130 162 I CB 1.072 39.086 38.000 0.024 0.000 1.262 162 I HN 0.437 nan 8.210 nan 0.000 0.454 163 T N 5.139 119.740 114.554 0.079 0.000 2.902 163 T HA 0.238 4.589 4.350 0.001 0.000 0.280 163 T C 1.579 176.305 174.700 0.043 0.000 0.992 163 T CA -0.399 61.745 62.100 0.074 0.000 1.015 163 T CB 1.350 70.224 68.868 0.010 0.000 1.044 163 T HN 0.641 nan 8.240 nan 0.000 0.520 164 S N 1.520 117.229 115.700 0.015 0.000 2.365 164 S HA -0.196 4.275 4.470 0.001 0.000 0.225 164 S C 1.977 176.553 174.600 -0.040 0.000 1.039 164 S CA 1.365 59.531 58.200 -0.057 0.000 1.033 164 S CB -0.242 62.854 63.200 -0.174 0.000 0.887 164 S HN 0.859 nan 8.310 nan 0.000 0.447 165 Q N 0.265 120.047 119.800 -0.030 0.000 2.282 165 Q HA 0.420 4.760 4.340 0.001 0.000 0.206 165 Q C 0.564 176.556 176.000 -0.013 0.000 0.878 165 Q CA 0.353 56.145 55.803 -0.019 0.000 0.944 165 Q CB 0.253 28.980 28.738 -0.017 0.000 1.100 165 Q HN 0.421 nan 8.270 nan 0.000 0.509 166 A N 1.601 124.415 122.820 -0.010 0.000 3.003 166 A HA 0.277 4.597 4.320 0.001 0.000 0.301 166 A C 1.543 179.123 177.584 -0.007 0.000 1.280 166 A CA 0.117 52.151 52.037 -0.005 0.000 0.973 166 A CB -0.136 18.864 19.000 -0.000 0.000 1.110 166 A HN 0.428 nan 8.150 nan 0.000 0.590 167 S N -0.421 115.270 115.700 -0.015 0.000 2.389 167 S HA -0.159 4.311 4.470 0.001 0.000 0.231 167 S C 1.056 175.641 174.600 -0.026 0.000 1.052 167 S CA 2.057 60.242 58.200 -0.025 0.000 1.053 167 S CB -0.519 62.665 63.200 -0.026 0.000 0.886 167 S HN 0.897 nan 8.310 nan 0.000 0.456 168 T N 0.457 115.001 114.554 -0.018 0.000 2.890 168 T HA 0.702 5.053 4.350 0.001 0.000 0.295 168 T C -0.825 173.871 174.700 -0.007 0.000 0.993 168 T CA -0.045 62.046 62.100 -0.015 0.000 0.979 168 T CB 1.192 70.050 68.868 -0.016 0.000 0.967 168 T HN 0.743 nan 8.240 nan 0.000 0.441 169 A N 4.285 127.103 122.820 -0.004 0.000 2.566 169 A HA 0.874 5.195 4.320 0.001 0.000 0.292 169 A C -1.050 176.535 177.584 0.003 0.000 1.112 169 A CA -0.925 51.113 52.037 0.001 0.000 0.707 169 A CB 1.547 20.549 19.000 0.003 0.000 1.302 169 A HN 0.789 nan 8.150 nan 0.000 0.409 170 E N -0.135 120.068 120.200 0.006 0.000 2.244 170 E HA 0.655 5.006 4.350 0.001 0.000 0.266 170 E C -0.558 176.047 176.600 0.009 0.000 0.914 170 E CA -0.913 55.492 56.400 0.008 0.000 0.794 170 E CB 2.323 32.029 29.700 0.010 0.000 1.210 170 E HN 0.865 nan 8.360 nan 0.000 0.414 171 A N 2.287 125.113 122.820 0.010 0.000 2.342 171 A HA 0.576 4.897 4.320 0.001 0.000 0.323 171 A C -0.598 176.997 177.584 0.019 0.000 1.125 171 A CA -0.733 51.312 52.037 0.012 0.000 0.785 171 A CB 0.419 19.424 19.000 0.007 0.000 1.221 171 A HN 0.584 nan 8.150 nan 0.000 0.463 172 I N 2.978 123.562 120.570 0.024 0.000 2.301 172 I HA 0.237 4.408 4.170 0.001 0.000 0.292 172 I C -0.708 175.438 176.117 0.048 0.000 1.046 172 I CA -0.000 61.320 61.300 0.035 0.000 1.282 172 I CB 0.573 38.590 38.000 0.029 0.000 1.409 172 I HN 0.433 nan 8.210 nan 0.000 0.484 173 L N 7.743 129.010 121.223 0.073 0.000 2.264 173 L HA 0.481 4.822 4.340 0.001 0.000 0.289 173 L C -2.361 174.606 176.870 0.162 0.000 1.044 173 L CA -2.071 52.837 54.840 0.113 0.000 0.807 173 L CB 0.165 42.294 42.059 0.115 0.000 1.192 173 L HN 0.272 nan 8.230 nan 0.000 0.425 174 P HA -0.009 nan 4.420 nan 0.000 0.258 174 P C -0.207 177.124 177.300 0.051 0.000 1.187 174 P CA 0.456 63.610 63.100 0.089 0.000 0.767 174 P CB 0.222 31.968 31.700 0.077 0.000 0.770 175 E N 0.627 120.788 120.200 -0.065 0.000 2.957 175 E HA -0.256 4.094 4.350 0.001 0.000 0.287 175 E C -0.336 175.920 176.600 -0.574 0.000 0.976 175 E CA 0.674 56.913 56.400 -0.269 0.000 0.907 175 E CB -2.075 27.429 29.700 -0.327 0.000 1.456 175 E HN 0.587 nan 8.360 nan 0.000 0.421 176 Y N -2.076 118.222 120.300 -0.003 0.000 2.438 176 Y HA 0.362 4.912 4.550 0.001 0.000 0.274 176 Y C 1.533 177.428 175.900 -0.009 0.000 1.085 176 Y CA 0.550 58.643 58.100 -0.011 0.000 1.199 176 Y CB 1.408 39.857 38.460 -0.018 0.000 1.317 176 Y HN 0.269 nan 8.280 nan 0.000 0.545 177 G N 0.579 109.448 108.800 0.114 0.000 2.659 177 G HA2 0.011 3.972 3.960 0.001 0.000 0.214 177 G HA3 0.011 3.972 3.960 0.001 0.000 0.214 177 G C -0.583 174.355 174.900 0.064 0.000 1.191 177 G CA -0.312 44.830 45.100 0.069 0.000 1.141 177 G HN 0.378 nan 8.290 nan 0.000 0.581 178 T N -1.290 113.294 114.554 0.050 0.000 3.071 178 T HA 0.597 4.948 4.350 0.001 0.000 0.311 178 T C -0.971 173.745 174.700 0.027 0.000 1.042 178 T CA -0.140 61.982 62.100 0.035 0.000 1.028 178 T CB 2.074 70.958 68.868 0.027 0.000 1.068 178 T HN 1.604 nan 8.240 nan 0.000 0.451 179 L N 2.973 124.207 121.223 0.018 0.000 2.272 179 L HA 0.801 5.142 4.340 0.001 0.000 0.289 179 L C 0.292 177.168 176.870 0.009 0.000 1.032 179 L CA 0.079 54.923 54.840 0.008 0.000 0.810 179 L CB 0.726 42.779 42.059 -0.009 0.000 1.205 179 L HN 0.986 nan 8.230 nan 0.000 0.422 180 G N 5.588 114.397 108.800 0.014 0.000 2.356 180 G HA2 0.604 4.565 3.960 0.001 0.000 0.322 180 G HA3 0.604 4.565 3.960 0.001 0.000 0.322 180 G C -1.432 173.476 174.900 0.014 0.000 1.125 180 G CA -0.581 44.528 45.100 0.014 0.000 0.885 180 G HN 0.672 nan 8.290 nan 0.000 0.467 181 L N -0.263 120.964 121.223 0.006 0.000 2.381 181 L HA 0.680 5.020 4.340 0.001 0.000 0.268 181 L C -0.057 176.808 176.870 -0.008 0.000 0.997 181 L CA -1.146 53.694 54.840 0.001 0.000 0.818 181 L CB 2.482 44.536 42.059 -0.008 0.000 1.310 181 L HN 0.573 nan 8.230 nan 0.000 0.416 182 E N 1.554 121.746 120.200 -0.013 0.000 2.731 182 E HA 0.371 4.722 4.350 0.001 0.000 0.220 182 E C -1.168 175.407 176.600 -0.042 0.000 1.087 182 E CA -0.453 55.930 56.400 -0.028 0.000 1.020 182 E CB 0.580 30.260 29.700 -0.033 0.000 1.339 182 E HN 0.823 nan 8.360 nan 0.000 0.444 183 c N 1.617 120.187 118.600 -0.051 0.000 2.539 183 c HA 0.408 4.978 4.570 0.001 0.000 0.392 183 c C 0.668 174.708 174.090 -0.084 0.000 1.269 183 c CA -0.525 55.758 56.329 -0.078 0.000 2.250 183 c CB 0.449 42.894 42.510 -0.108 0.000 2.584 183 c HN 0.716 nan 8.230 nan 0.000 0.589 184 S N 1.825 117.470 115.700 -0.092 0.000 2.395 184 S HA 0.367 4.837 4.470 0.001 0.000 0.207 184 S C -2.876 171.676 174.600 -0.081 0.000 1.454 184 S CA -0.990 57.168 58.200 -0.070 0.000 1.211 184 S CB 0.389 63.563 63.200 -0.043 0.000 1.093 184 S HN 0.564 nan 8.310 nan 0.000 0.472 185 P HA 0.140 nan 4.420 nan 0.000 0.257 185 P C -0.389 177.012 177.300 0.168 0.000 1.189 185 P CA 0.314 63.335 63.100 -0.132 0.000 0.780 185 P CB 0.157 31.724 31.700 -0.220 0.000 0.772 186 R N 2.161 122.730 120.500 0.115 0.000 2.670 186 R HA 0.713 5.053 4.340 0.001 0.000 0.289 186 R C -0.886 175.474 176.300 0.101 0.000 0.965 186 R CA -0.497 55.661 56.100 0.098 0.000 0.899 186 R CB 1.759 32.073 30.300 0.023 0.000 1.173 186 R HN 0.298 nan 8.270 nan 0.000 0.456 187 T N 0.782 115.321 114.554 -0.025 0.000 2.933 187 T HA 0.438 4.789 4.350 0.001 0.000 0.305 187 T C -0.353 174.246 174.700 -0.168 0.000 1.092 187 T CA -0.493 61.590 62.100 -0.030 0.000 1.008 187 T CB 1.430 70.330 68.868 0.054 0.000 1.102 187 T HN 0.666 nan 8.240 nan 0.000 0.469 188 G N 3.669 112.402 108.800 -0.111 0.000 3.939 188 G HA2 0.574 4.535 3.960 0.001 0.000 0.268 188 G HA3 0.574 4.535 3.960 0.001 0.000 0.268 188 G C -0.663 174.134 174.900 -0.171 0.000 1.172 188 G CA -0.220 44.798 45.100 -0.136 0.000 1.614 188 G HN 0.640 nan 8.290 nan 0.000 0.639 189 L N -0.227 120.798 121.223 -0.329 0.000 2.641 189 L HA 0.286 4.627 4.340 0.001 0.000 0.261 189 L C -1.325 175.174 176.870 -0.619 0.000 0.926 189 L CA -0.898 53.713 54.840 -0.382 0.000 0.917 189 L CB 2.547 44.385 42.059 -0.368 0.000 1.361 189 L HN -0.020 nan 8.230 nan 0.000 0.417 190 D N 2.651 122.828 120.400 -0.371 0.000 2.402 190 D HA 0.190 4.831 4.640 0.001 0.000 0.235 190 D C 0.033 176.205 176.300 -0.213 0.000 1.226 190 D CA -0.204 53.614 54.000 -0.303 0.000 0.918 190 D CB 0.576 41.277 40.800 -0.165 0.000 1.043 190 D HN 0.269 nan 8.370 nan 0.000 0.506 191 F N 2.673 122.599 119.950 -0.040 0.000 2.743 191 F HA 0.077 4.605 4.527 0.001 0.000 0.298 191 F C 1.503 177.295 175.800 -0.014 0.000 1.287 191 F CA -0.118 57.871 58.000 -0.020 0.000 1.436 191 F CB -0.433 38.554 39.000 -0.022 0.000 1.099 191 F HN 0.284 nan 8.300 nan 0.000 0.516 192 N N -0.699 118.060 118.700 0.097 0.000 2.166 192 N HA -0.022 4.719 4.740 0.001 0.000 0.222 192 N C 1.022 176.552 175.510 0.034 0.000 1.282 192 N CA 0.224 53.311 53.050 0.063 0.000 0.890 192 N CB 0.436 38.941 38.487 0.030 0.000 1.114 192 N HN 0.366 nan 8.380 nan 0.000 0.494 193 E N 0.181 120.382 120.200 0.002 0.000 2.624 193 E HA 0.261 4.612 4.350 0.001 0.000 0.210 193 E C -0.499 176.088 176.600 -0.022 0.000 0.997 193 E CA 0.010 56.384 56.400 -0.044 0.000 0.999 193 E CB 0.512 30.131 29.700 -0.135 0.000 1.040 193 E HN -0.012 nan 8.360 nan 0.000 0.469 194 M N 1.021 120.656 119.600 0.058 0.000 2.550 194 M HA 0.440 4.920 4.480 0.001 0.000 0.292 194 M C -0.817 175.532 176.300 0.082 0.000 1.221 194 M CA -0.772 54.594 55.300 0.110 0.000 0.873 194 M CB 2.056 34.756 32.600 0.166 0.000 1.727 194 M HN -0.086 nan 8.290 nan 0.000 0.459 195 I N 2.742 123.328 120.570 0.028 0.000 2.509 195 I HA 0.391 4.562 4.170 0.001 0.000 0.293 195 I C -0.796 175.284 176.117 -0.061 0.000 1.020 195 I CA -0.880 60.355 61.300 -0.110 0.000 1.088 195 I CB 2.391 40.151 38.000 -0.400 0.000 1.267 195 I HN 0.628 nan 8.210 nan 0.000 0.430 196 L N 7.783 128.980 121.223 -0.043 0.000 2.268 196 L HA 0.411 4.752 4.340 0.001 0.000 0.289 196 L C -0.778 176.070 176.870 -0.037 0.000 1.064 196 L CA -0.189 54.671 54.840 0.034 0.000 0.824 196 L CB 0.707 42.815 42.059 0.082 0.000 1.202 196 L HN 0.558 nan 8.230 nan 0.000 0.433 197 L N 6.210 127.449 121.223 0.027 0.000 2.255 197 L HA 0.495 4.836 4.340 0.001 0.000 0.289 197 L C 0.539 177.543 176.870 0.223 0.000 1.046 197 L CA -0.056 54.810 54.840 0.044 0.000 0.816 197 L CB 1.057 43.179 42.059 0.106 0.000 1.197 197 L HN 0.828 nan 8.230 nan 0.000 0.427 198 T N 2.487 117.138 114.554 0.161 0.000 2.770 198 T HA 0.548 4.899 4.350 0.001 0.000 0.281 198 T C -0.121 174.741 174.700 0.269 0.000 0.981 198 T CA -0.742 61.472 62.100 0.190 0.000 0.955 198 T CB 1.160 70.091 68.868 0.105 0.000 1.060 198 T HN 0.791 nan 8.240 nan 0.000 0.531 199 M N 1.398 121.153 119.600 0.259 0.000 2.541 199 M HA 0.191 4.672 4.480 0.001 0.000 0.173 199 M C -0.627 175.804 176.300 0.217 0.000 0.907 199 M CA -0.560 54.899 55.300 0.265 0.000 0.745 199 M CB 0.317 33.149 32.600 0.386 0.000 2.672 199 M HN 1.082 nan 8.290 nan 0.000 0.385 200 K N 1.276 121.764 120.400 0.147 0.000 1.939 200 K HA -0.230 4.090 4.320 0.001 0.000 0.165 200 K C -0.275 176.371 176.600 0.077 0.000 1.508 200 K CA 1.730 58.082 56.287 0.109 0.000 0.525 200 K CB -0.813 31.764 32.500 0.127 0.000 0.615 200 K HN 0.830 nan 8.250 nan 0.000 0.888 201 D N 2.070 122.501 120.400 0.052 0.000 2.363 201 D HA 0.023 4.663 4.640 0.001 0.000 0.226 201 D C 0.392 176.664 176.300 -0.046 0.000 1.020 201 D CA 0.903 54.905 54.000 0.003 0.000 0.892 201 D CB 0.201 40.996 40.800 -0.008 0.000 0.900 201 D HN 0.157 nan 8.370 nan 0.000 0.531 202 K N 0.068 120.447 120.400 -0.034 0.000 2.240 202 K HA 0.665 4.986 4.320 0.001 0.000 0.237 202 K C -0.536 175.915 176.600 -0.248 0.000 1.027 202 K CA -0.623 55.529 56.287 -0.226 0.000 0.937 202 K CB 1.852 34.187 32.500 -0.275 0.000 1.171 202 K HN -0.142 nan 8.250 nan 0.000 0.479 203 A N 0.667 123.120 122.820 -0.611 0.000 2.560 203 A HA 0.394 4.715 4.320 0.001 0.000 0.300 203 A C -1.865 175.486 177.584 -0.389 0.000 1.062 203 A CA -0.880 51.002 52.037 -0.259 0.000 0.767 203 A CB 0.533 19.448 19.000 -0.141 0.000 1.288 203 A HN 0.648 nan 8.150 nan 0.000 0.396 204 W N 0.447 121.755 121.300 0.014 0.000 3.459 204 W HA 0.778 5.439 4.660 0.000 0.000 0.340 204 W C -0.394 176.141 176.519 0.026 0.000 1.275 204 W CA -0.787 56.566 57.345 0.014 0.000 0.985 204 W CB 1.839 31.317 29.460 0.031 0.000 1.745 204 W HN 0.665 nan 8.180 nan 0.000 0.627 205 M N 1.877 121.667 119.600 0.316 0.000 2.122 205 M HA 0.318 4.799 4.480 0.001 0.000 0.269 205 M C -1.290 175.107 176.300 0.161 0.000 0.954 205 M CA -0.157 55.273 55.300 0.218 0.000 0.998 205 M CB 0.864 33.611 32.600 0.244 0.000 1.755 205 M HN 0.169 nan 8.290 nan 0.000 0.459 206 V N -0.122 119.874 119.914 0.138 0.000 3.181 206 V HA 0.613 4.734 4.120 0.001 0.000 0.314 206 V C -0.040 176.195 176.094 0.234 0.000 1.173 206 V CA -1.017 61.338 62.300 0.092 0.000 1.052 206 V CB 1.539 33.373 31.823 0.019 0.000 1.123 206 V HN 0.747 nan 8.190 nan 0.000 0.454 207 H N 0.488 119.606 119.070 0.081 0.000 2.886 207 H HA 0.232 4.789 4.556 0.002 0.000 0.329 207 H C 1.034 176.463 175.328 0.168 0.000 1.044 207 H CA -0.101 56.018 56.048 0.118 0.000 1.456 207 H CB 1.094 30.927 29.762 0.120 0.000 1.464 207 H HN 0.543 nan 8.280 nan 0.000 0.573 208 R N 2.133 122.737 120.500 0.174 0.000 2.122 208 R HA -0.290 4.051 4.340 0.001 0.000 0.236 208 R C 2.232 178.576 176.300 0.072 0.000 1.129 208 R CA 1.987 58.099 56.100 0.019 0.000 0.925 208 R CB -0.372 29.984 30.300 0.093 0.000 0.850 208 R HN 0.609 nan 8.270 nan 0.000 0.431 209 Q N 0.164 120.117 119.800 0.255 0.000 2.012 209 Q HA -0.257 4.083 4.340 0.001 0.000 0.211 209 Q C 1.718 177.890 176.000 0.286 0.000 1.009 209 Q CA 2.481 58.471 55.803 0.311 0.000 0.866 209 Q CB -0.715 28.177 28.738 0.258 0.000 0.945 209 Q HN 0.479 nan 8.270 nan 0.000 0.414 210 W N -0.016 121.365 121.300 0.134 0.000 2.301 210 W HA -0.317 4.344 4.660 0.000 0.000 0.325 210 W C 2.024 178.572 176.519 0.049 0.000 1.250 210 W CA 2.348 59.740 57.345 0.079 0.000 1.261 210 W CB -1.053 28.439 29.460 0.055 0.000 1.157 210 W HN 0.355 nan 8.180 nan 0.000 0.473 211 F N 0.281 120.286 119.950 0.092 0.000 2.063 211 F HA -0.310 4.218 4.527 0.001 0.000 0.298 211 F C 2.088 177.712 175.800 -0.293 0.000 1.105 211 F CA 2.388 60.267 58.000 -0.202 0.000 1.215 211 F CB -1.343 37.516 39.000 -0.235 0.000 0.972 211 F HN -0.019 nan 8.300 nan 0.000 0.483 212 F N 0.508 120.238 119.950 -0.365 0.000 2.134 212 F HA -0.211 4.316 4.527 0.001 0.000 0.299 212 F C 2.512 178.060 175.800 -0.420 0.000 1.097 212 F CA 1.144 58.849 58.000 -0.492 0.000 1.264 212 F CB -0.633 38.231 39.000 -0.226 0.000 1.001 212 F HN -0.032 nan 8.300 nan 0.000 0.479 213 D N 0.894 121.216 120.400 -0.130 0.000 2.265 213 D HA -0.106 4.535 4.640 0.001 0.000 0.208 213 D C 0.829 176.956 176.300 -0.288 0.000 0.977 213 D CA 0.630 54.525 54.000 -0.176 0.000 0.871 213 D CB -0.251 40.468 40.800 -0.136 0.000 0.925 213 D HN 0.168 nan 8.370 nan 0.000 0.485 214 L N 1.966 122.907 121.223 -0.471 0.000 2.667 214 L HA -0.046 4.295 4.340 0.001 0.000 0.278 214 L C -1.874 174.848 176.870 -0.246 0.000 1.217 214 L CA -0.880 53.686 54.840 -0.458 0.000 0.935 214 L CB -0.147 41.574 42.059 -0.563 0.000 1.193 214 L HN -0.243 nan 8.230 nan 0.000 0.493 215 P HA 0.146 nan 4.420 nan 0.000 0.245 215 P C -0.853 176.404 177.300 -0.072 0.000 1.670 215 P CA 0.570 63.610 63.100 -0.100 0.000 1.146 215 P CB -0.016 31.628 31.700 -0.094 0.000 1.954 216 L N 2.962 124.169 121.223 -0.026 0.000 2.445 216 L HA 0.463 4.804 4.340 0.001 0.000 0.262 216 L C -2.551 174.422 176.870 0.172 0.000 0.974 216 L CA -2.801 52.058 54.840 0.032 0.000 0.822 216 L CB 3.021 45.086 42.059 0.010 0.000 1.339 216 L HN -0.092 nan 8.230 nan 0.000 0.409 217 P HA 0.021 nan 4.420 nan 0.000 0.271 217 P C -1.175 176.476 177.300 0.585 0.000 1.233 217 P CA 0.021 63.301 63.100 0.299 0.000 0.764 217 P CB 0.179 32.031 31.700 0.253 0.000 0.825 218 W N 1.969 123.504 121.300 0.392 0.000 2.762 218 W HA 0.726 5.386 4.660 0.001 0.000 0.355 218 W C -1.186 175.350 176.519 0.029 0.000 1.124 218 W CA -1.177 56.337 57.345 0.283 0.000 1.141 218 W CB 1.225 30.755 29.460 0.117 0.000 1.432 218 W HN 0.276 nan 8.180 nan 0.000 0.586 219 T N 0.888 115.553 114.554 0.185 0.000 3.337 219 T HA 0.160 4.511 4.350 0.001 0.000 0.321 219 T C -0.632 174.169 174.700 0.169 0.000 0.852 219 T CA -0.305 61.709 62.100 -0.142 0.000 1.242 219 T CB -0.158 68.219 68.868 -0.818 0.000 0.979 219 T HN 0.697 nan 8.240 nan 0.000 0.508 220 S N 3.816 119.824 115.700 0.513 0.000 4.176 220 S HA 0.159 4.630 4.470 0.001 0.000 0.501 220 S C 1.327 176.008 174.600 0.136 0.000 0.996 220 S CA 0.766 59.147 58.200 0.302 0.000 1.361 220 S CB -1.085 62.297 63.200 0.303 0.000 0.860 220 S HN 1.402 nan 8.310 nan 0.000 0.534 221 G N 4.017 112.894 108.800 0.128 0.000 2.635 221 G HA2 0.358 4.319 3.960 0.001 0.000 0.264 221 G HA3 0.358 4.319 3.960 0.001 0.000 0.264 221 G C 0.098 175.022 174.900 0.040 0.000 0.583 221 G CA 0.219 45.367 45.100 0.079 0.000 1.071 221 G HN 1.762 nan 8.290 nan 0.000 0.270 222 A N 1.684 124.513 122.820 0.016 0.000 2.585 222 A HA 0.695 5.016 4.320 0.001 0.000 0.299 222 A C -0.227 177.355 177.584 -0.003 0.000 1.047 222 A CA 0.245 52.284 52.037 0.003 0.000 0.723 222 A CB 1.048 20.041 19.000 -0.013 0.000 1.275 222 A HN 1.431 nan 8.150 nan 0.000 0.408 223 T N 0.317 114.873 114.554 0.002 0.000 2.902 223 T HA 0.610 4.961 4.350 0.001 0.000 0.280 223 T C 0.501 175.200 174.700 -0.002 0.000 0.992 223 T CA 1.267 63.370 62.100 0.004 0.000 1.015 223 T CB 0.332 69.206 68.868 0.010 0.000 1.044 223 T HN 2.097 nan 8.240 nan 0.000 0.520 224 T N 3.083 117.638 114.554 0.002 0.000 4.125 224 T HA -0.091 4.260 4.350 0.001 0.000 0.357 224 T C -0.006 174.690 174.700 -0.007 0.000 0.756 224 T CA 0.612 62.712 62.100 -0.000 0.000 1.980 224 T CB -1.793 67.074 68.868 -0.001 0.000 1.834 224 T HN 1.000 nan 8.240 nan 0.000 0.876 225 K N -1.157 119.239 120.400 -0.007 0.000 0.937 225 K HA -0.186 4.134 4.320 0.001 0.000 0.807 225 K C 0.824 177.403 176.600 -0.034 0.000 2.012 225 K CA 1.797 58.078 56.287 -0.010 0.000 1.378 225 K CB -1.896 30.604 32.500 -0.001 0.000 2.580 225 K HN 1.801 nan 8.250 nan 0.000 0.292 226 T N -2.493 112.046 114.554 -0.025 0.000 3.720 226 T HA -0.161 4.190 4.350 0.001 0.000 0.381 226 T C -1.560 173.083 174.700 -0.096 0.000 0.763 226 T CA 0.675 62.752 62.100 -0.038 0.000 1.957 226 T CB -1.788 67.064 68.868 -0.026 0.000 1.767 226 T HN 0.397 nan 8.240 nan 0.000 0.743 227 P HA 0.311 nan 4.420 nan 0.000 0.271 227 P C 0.346 177.439 177.300 -0.344 0.000 1.233 227 P CA -0.113 62.743 63.100 -0.406 0.000 0.795 227 P CB 0.365 31.532 31.700 -0.889 0.000 0.936 228 T N 0.183 114.483 114.554 -0.423 0.000 3.390 228 T HA 0.179 4.530 4.350 0.001 0.000 0.351 228 T C -0.784 173.725 174.700 -0.319 0.000 1.759 228 T CA -0.373 61.576 62.100 -0.252 0.000 1.561 228 T CB -0.678 68.076 68.868 -0.189 0.000 1.011 228 T HN 0.291 nan 8.240 nan 0.000 0.689 229 W N 3.051 124.256 121.300 -0.158 0.000 2.520 229 W HA 0.054 4.717 4.660 0.005 0.000 0.337 229 W C 0.794 177.174 176.519 -0.232 0.000 1.406 229 W CA -0.276 56.974 57.345 -0.160 0.000 1.318 229 W CB 0.010 29.461 29.460 -0.015 0.000 1.338 229 W HN 0.322 nan 8.180 nan 0.000 0.570 230 N N 3.206 121.675 118.700 -0.384 0.000 2.518 230 N HA 0.168 4.908 4.740 0.001 0.000 0.283 230 N C 0.322 175.669 175.510 -0.272 0.000 1.119 230 N CA -0.500 52.199 53.050 -0.586 0.000 0.983 230 N CB 0.823 38.354 38.487 -1.593 0.000 1.139 230 N HN 0.435 nan 8.380 nan 0.000 0.465 231 R N 1.258 121.696 120.500 -0.103 0.000 3.079 231 R HA -0.187 4.154 4.340 0.001 0.000 0.254 231 R C 0.301 176.597 176.300 -0.005 0.000 0.900 231 R CA 0.538 56.636 56.100 -0.004 0.000 0.641 231 R CB -0.748 29.600 30.300 0.079 0.000 1.307 231 R HN 0.640 nan 8.270 nan 0.000 0.477 232 K N 0.794 121.180 120.400 -0.023 0.000 2.366 232 K HA -0.092 4.228 4.320 0.001 0.000 0.198 232 K C 1.383 177.812 176.600 -0.286 0.000 1.044 232 K CA 1.042 57.239 56.287 -0.150 0.000 0.973 232 K CB 0.138 32.566 32.500 -0.120 0.000 0.767 232 K HN 0.463 nan 8.250 nan 0.000 0.475 233 E N 1.290 121.386 120.200 -0.174 0.000 2.401 233 E HA -0.172 4.179 4.350 0.001 0.000 0.199 233 E C 1.307 177.789 176.600 -0.196 0.000 1.023 233 E CA 0.797 57.081 56.400 -0.194 0.000 0.859 233 E CB -0.290 29.348 29.700 -0.104 0.000 0.780 233 E HN 0.394 nan 8.360 nan 0.000 0.523 234 L N 0.026 121.151 121.223 -0.163 0.000 2.627 234 L HA 0.097 4.438 4.340 0.001 0.000 0.233 234 L C 1.319 178.080 176.870 -0.181 0.000 1.144 234 L CA 0.152 54.910 54.840 -0.135 0.000 0.892 234 L CB -0.095 41.919 42.059 -0.075 0.000 1.039 234 L HN 0.061 nan 8.230 nan 0.000 0.442 235 L N -1.777 119.280 121.223 -0.277 0.000 3.316 235 L HA 0.261 4.602 4.340 0.001 0.000 0.300 235 L C 0.206 176.849 176.870 -0.378 0.000 1.128 235 L CA 0.544 55.197 54.840 -0.312 0.000 1.111 235 L CB 1.166 42.996 42.059 -0.381 0.000 1.687 235 L HN -0.206 nan 8.230 nan 0.000 0.594 236 V N 0.101 119.738 119.914 -0.462 0.000 2.435 236 V HA 0.644 4.765 4.120 0.001 0.000 0.290 236 V C -0.212 175.520 176.094 -0.603 0.000 1.030 236 V CA -0.329 61.647 62.300 -0.541 0.000 0.881 236 V CB 1.527 32.978 31.823 -0.621 0.000 0.983 236 V HN 0.197 nan 8.190 nan 0.000 0.445 237 T N 4.392 118.575 114.554 -0.617 0.000 2.907 237 T HA 0.748 5.098 4.350 0.001 0.000 0.292 237 T C -1.115 173.218 174.700 -0.613 0.000 1.043 237 T CA -0.361 61.417 62.100 -0.537 0.000 1.003 237 T CB 1.556 70.272 68.868 -0.253 0.000 1.084 237 T HN 0.236 nan 8.240 nan 0.000 0.483 238 F N 1.487 121.412 119.950 -0.042 0.000 2.520 238 F HA 0.646 5.173 4.527 0.000 0.000 0.322 238 F C 0.251 176.041 175.800 -0.017 0.000 1.103 238 F CA -1.338 56.645 58.000 -0.029 0.000 0.926 238 F CB 2.025 41.011 39.000 -0.024 0.000 1.154 238 F HN 0.335 nan 8.300 nan 0.000 0.453 239 K N 1.966 122.490 120.400 0.206 0.000 2.316 239 K HA 0.620 4.941 4.320 0.001 0.000 0.251 239 K C -1.262 175.386 176.600 0.079 0.000 0.934 239 K CA -0.637 55.711 56.287 0.101 0.000 0.802 239 K CB 1.353 33.884 32.500 0.051 0.000 1.171 239 K HN 0.656 nan 8.250 nan 0.000 0.426 240 N N 2.579 121.320 118.700 0.068 0.000 3.304 240 N HA 0.206 4.947 4.740 0.001 0.000 0.187 240 N C -0.810 174.752 175.510 0.087 0.000 1.482 240 N CA 0.079 53.169 53.050 0.066 0.000 0.785 240 N CB 0.867 39.394 38.487 0.066 0.000 1.619 240 N HN 0.576 nan 8.380 nan 0.000 0.624 241 A N 0.742 123.620 122.820 0.096 0.000 1.887 241 A HA 0.085 4.406 4.320 0.001 0.000 0.212 241 A C 1.394 179.114 177.584 0.226 0.000 1.198 241 A CA 0.859 52.986 52.037 0.150 0.000 0.628 241 A CB -0.452 18.650 19.000 0.170 0.000 0.847 241 A HN 0.714 nan 8.150 nan 0.000 0.449 242 H N -0.526 118.563 119.070 0.030 0.000 2.546 242 H HA 0.276 4.834 4.556 0.003 0.000 0.277 242 H C 0.983 176.331 175.328 0.033 0.000 1.004 242 H CA 0.133 56.198 56.048 0.028 0.000 1.231 242 H CB -0.027 29.749 29.762 0.023 0.000 1.382 242 H HN 0.636 nan 8.280 nan 0.000 0.580 243 A N 1.151 124.064 122.820 0.155 0.000 2.475 243 A HA -0.268 4.053 4.320 0.001 0.000 0.295 243 A C 1.174 178.813 177.584 0.091 0.000 1.457 243 A CA 1.583 53.684 52.037 0.107 0.000 0.734 243 A CB -1.641 17.417 19.000 0.097 0.000 1.118 243 A HN 0.652 nan 8.150 nan 0.000 0.400 244 K N -0.246 120.203 120.400 0.083 0.000 2.642 244 K HA 0.265 4.586 4.320 0.001 0.000 0.214 244 K C 0.573 177.194 176.600 0.035 0.000 1.451 244 K CA 0.766 57.091 56.287 0.063 0.000 0.917 244 K CB 0.336 32.884 32.500 0.080 0.000 1.779 244 K HN 0.865 nan 8.250 nan 0.000 0.447 245 K N 0.351 120.767 120.400 0.026 0.000 2.482 245 K HA 0.325 4.645 4.320 0.001 0.000 0.257 245 K C -1.390 175.209 176.600 -0.001 0.000 0.969 245 K CA -0.965 55.324 56.287 0.004 0.000 0.842 245 K CB 2.026 34.527 32.500 0.001 0.000 1.359 245 K HN -0.042 nan 8.250 nan 0.000 0.441 246 Q N 1.226 121.012 119.800 -0.024 0.000 2.271 246 Q HA 0.164 4.504 4.340 0.001 0.000 0.258 246 Q C -0.988 175.006 176.000 -0.011 0.000 0.936 246 Q CA -0.650 55.136 55.803 -0.029 0.000 0.909 246 Q CB 1.519 30.197 28.738 -0.099 0.000 1.253 246 Q HN 0.475 nan 8.270 nan 0.000 0.440 247 E N 2.410 122.636 120.200 0.043 0.000 2.197 247 E HA 0.245 4.595 4.350 0.001 0.000 0.281 247 E C -0.931 175.788 176.600 0.198 0.000 0.995 247 E CA -0.438 56.008 56.400 0.076 0.000 0.808 247 E CB 1.892 31.620 29.700 0.047 0.000 1.093 247 E HN 0.358 nan 8.360 nan 0.000 0.394 248 V N 3.218 123.244 119.914 0.187 0.000 2.465 248 V HA 0.319 4.440 4.120 0.001 0.000 0.279 248 V C 0.046 176.205 176.094 0.109 0.000 1.045 248 V CA -0.572 61.905 62.300 0.295 0.000 0.938 248 V CB 1.573 33.539 31.823 0.238 0.000 0.986 248 V HN 0.363 nan 8.190 nan 0.000 0.467 249 V N 6.410 126.326 119.914 0.004 0.000 2.655 249 V HA 0.517 4.637 4.120 0.001 0.000 0.301 249 V C -0.239 175.763 176.094 -0.154 0.000 1.082 249 V CA -0.381 61.879 62.300 -0.067 0.000 0.899 249 V CB 2.444 34.237 31.823 -0.050 0.000 1.014 249 V HN 0.850 nan 8.190 nan 0.000 0.429 250 V N 5.170 125.009 119.914 -0.125 0.000 3.336 250 V HA 0.536 4.657 4.120 0.001 0.000 0.304 250 V C 0.668 176.681 176.094 -0.135 0.000 1.073 250 V CA 0.130 62.335 62.300 -0.158 0.000 1.074 250 V CB 1.471 33.227 31.823 -0.112 0.000 1.161 250 V HN 0.847 nan 8.190 nan 0.000 0.460 251 L N 1.607 122.745 121.223 -0.141 0.000 2.616 251 L HA 0.663 5.003 4.340 0.001 0.000 0.229 251 L C 0.978 177.801 176.870 -0.078 0.000 1.110 251 L CA 1.386 56.160 54.840 -0.111 0.000 0.884 251 L CB -0.379 41.605 42.059 -0.125 0.000 1.115 251 L HN 1.541 nan 8.230 nan 0.000 0.481 252 G N -0.617 108.142 108.800 -0.069 0.000 2.787 252 G HA2 -0.240 3.721 3.960 0.001 0.000 0.685 252 G HA3 -0.240 3.721 3.960 0.001 0.000 0.685 252 G C -0.300 174.572 174.900 -0.046 0.000 1.437 252 G CA -0.184 44.887 45.100 -0.048 0.000 0.872 252 G HN 0.273 nan 8.290 nan 0.000 0.566 253 S N -0.024 115.657 115.700 -0.032 0.000 2.546 253 S HA 0.264 4.735 4.470 0.001 0.000 0.290 253 S C 1.364 175.943 174.600 -0.035 0.000 1.290 253 S CA 0.477 58.659 58.200 -0.030 0.000 1.069 253 S CB 0.692 63.885 63.200 -0.012 0.000 0.846 253 S HN 0.552 nan 8.310 nan 0.000 0.495 254 Q N 2.779 122.550 119.800 -0.049 0.000 2.360 254 Q HA 0.039 4.379 4.340 0.001 0.000 0.202 254 Q C 1.604 177.553 176.000 -0.085 0.000 0.915 254 Q CA 0.114 55.880 55.803 -0.061 0.000 0.943 254 Q CB -0.032 28.663 28.738 -0.070 0.000 1.064 254 Q HN 0.925 nan 8.270 nan 0.000 0.511 255 E N 0.991 121.143 120.200 -0.080 0.000 2.028 255 E HA -0.263 4.088 4.350 0.001 0.000 0.217 255 E C 1.779 178.274 176.600 -0.175 0.000 1.039 255 E CA 1.903 58.212 56.400 -0.151 0.000 0.882 255 E CB -0.390 29.302 29.700 -0.013 0.000 0.794 255 E HN 0.343 nan 8.360 nan 0.000 0.488 256 G N 0.502 109.321 108.800 0.033 0.000 2.719 256 G HA2 -0.401 3.560 3.960 0.001 0.000 0.219 256 G HA3 -0.401 3.560 3.960 0.001 0.000 0.219 256 G C 1.733 176.663 174.900 0.050 0.000 1.234 256 G CA 2.200 47.377 45.100 0.130 0.000 0.788 256 G HN 0.581 nan 8.290 nan 0.000 0.619 257 A N -0.481 122.340 122.820 0.002 0.000 2.009 257 A HA -0.168 4.153 4.320 0.001 0.000 0.222 257 A C 2.467 180.029 177.584 -0.035 0.000 1.175 257 A CA 2.545 54.575 52.037 -0.011 0.000 0.651 257 A CB -0.362 18.624 19.000 -0.024 0.000 0.815 257 A HN 0.366 nan 8.150 nan 0.000 0.459 258 M N -1.414 118.122 119.600 -0.106 0.000 2.098 258 M HA -0.073 4.408 4.480 0.001 0.000 0.262 258 M C 1.983 178.175 176.300 -0.180 0.000 1.072 258 M CA 1.864 57.069 55.300 -0.160 0.000 1.133 258 M CB -1.685 30.768 32.600 -0.245 0.000 1.344 258 M HN 0.655 nan 8.290 nan 0.000 0.414 259 H N -0.521 118.486 119.070 -0.105 0.000 2.265 259 H HA -0.165 4.391 4.556 -0.000 0.000 0.293 259 H C 1.979 177.267 175.328 -0.068 0.000 1.089 259 H CA 2.227 58.223 56.048 -0.087 0.000 1.244 259 H CB -0.472 29.325 29.762 0.058 0.000 1.355 259 H HN 0.366 nan 8.280 nan 0.000 0.485 260 T N 0.190 114.812 114.554 0.114 0.000 2.721 260 T HA -0.260 4.091 4.350 0.001 0.000 0.268 260 T C 2.192 176.906 174.700 0.023 0.000 1.038 260 T CA 1.301 63.438 62.100 0.061 0.000 1.145 260 T CB -0.417 68.481 68.868 0.050 0.000 0.858 260 T HN 0.533 nan 8.240 nan 0.000 0.459 261 A N 0.599 123.425 122.820 0.010 0.000 2.021 261 A HA 0.282 4.603 4.320 0.001 0.000 0.216 261 A C 1.748 179.305 177.584 -0.045 0.000 1.163 261 A CA 0.460 52.520 52.037 0.039 0.000 0.676 261 A CB -0.398 18.686 19.000 0.139 0.000 0.818 261 A HN 0.485 nan 8.150 nan 0.000 0.453 262 L N 0.971 122.100 121.223 -0.157 0.000 2.855 262 L HA 0.037 4.377 4.340 0.001 0.000 0.245 262 L C 1.576 178.338 176.870 -0.180 0.000 1.276 262 L CA -0.187 54.438 54.840 -0.359 0.000 1.118 262 L CB -0.518 40.989 42.059 -0.921 0.000 1.444 262 L HN 0.295 nan 8.230 nan 0.000 0.440 263 T N -0.329 114.170 114.554 -0.093 0.000 2.612 263 T HA -0.131 4.220 4.350 0.001 0.000 0.259 263 T C 1.911 176.602 174.700 -0.014 0.000 1.065 263 T CA 1.597 63.686 62.100 -0.019 0.000 1.167 263 T CB -0.245 68.611 68.868 -0.020 0.000 0.863 263 T HN 0.589 nan 8.240 nan 0.000 0.407 264 G N 1.565 110.321 108.800 -0.074 0.000 2.432 264 G HA2 0.173 4.134 3.960 0.001 0.000 0.219 264 G HA3 0.173 4.134 3.960 0.001 0.000 0.219 264 G C 0.669 175.540 174.900 -0.048 0.000 1.135 264 G CA 0.515 45.574 45.100 -0.068 0.000 0.767 264 G HN 0.752 nan 8.290 nan 0.000 0.550 265 A N 0.931 123.704 122.820 -0.078 0.000 2.561 265 A HA 0.442 4.763 4.320 0.001 0.000 0.234 265 A C 1.076 178.752 177.584 0.154 0.000 1.055 265 A CA 0.626 52.663 52.037 -0.001 0.000 0.756 265 A CB -0.211 18.769 19.000 -0.033 0.000 0.986 265 A HN 0.701 nan 8.150 nan 0.000 0.505 266 T N 1.025 115.655 114.554 0.128 0.000 2.901 266 T HA 0.410 4.760 4.350 0.001 0.000 0.301 266 T C -0.001 174.771 174.700 0.120 0.000 1.012 266 T CA -0.290 61.878 62.100 0.113 0.000 1.135 266 T CB 0.786 69.707 68.868 0.088 0.000 0.936 266 T HN 0.724 nan 8.240 nan 0.000 0.539 267 E N 1.562 121.771 120.200 0.015 0.000 2.280 267 E HA 0.616 4.967 4.350 0.001 0.000 0.264 267 E C -0.692 175.779 176.600 -0.216 0.000 1.064 267 E CA -0.865 55.417 56.400 -0.197 0.000 0.900 267 E CB 0.773 30.314 29.700 -0.265 0.000 1.123 267 E HN 0.684 nan 8.360 nan 0.000 0.418 268 I N 1.891 122.248 120.570 -0.355 0.000 2.619 268 I HA 0.124 4.295 4.170 0.001 0.000 0.292 268 I C -0.787 175.103 176.117 -0.379 0.000 1.100 268 I CA -0.651 60.414 61.300 -0.390 0.000 1.043 268 I CB 2.125 39.805 38.000 -0.534 0.000 1.239 268 I HN 0.441 nan 8.210 nan 0.000 0.420 269 Q N 4.024 123.646 119.800 -0.296 0.000 3.006 269 Q HA 0.205 4.545 4.340 0.001 0.000 0.260 269 Q C -0.438 175.440 176.000 -0.204 0.000 1.356 269 Q CA -0.290 55.374 55.803 -0.233 0.000 1.070 269 Q CB 0.084 28.728 28.738 -0.158 0.000 1.507 269 Q HN 0.514 nan 8.270 nan 0.000 0.568 270 T N 2.323 116.743 114.554 -0.223 0.000 2.738 270 T HA 0.028 4.378 4.350 0.001 0.000 0.277 270 T C 0.226 174.863 174.700 -0.104 0.000 0.981 270 T CA 0.251 62.258 62.100 -0.154 0.000 1.211 270 T CB -0.068 68.723 68.868 -0.129 0.000 0.932 270 T HN 0.449 nan 8.240 nan 0.000 0.522 271 S N 2.761 118.414 115.700 -0.079 0.000 2.577 271 S HA 0.553 5.023 4.470 0.001 0.000 0.294 271 S C 1.019 175.598 174.600 -0.035 0.000 1.161 271 S CA -0.450 57.717 58.200 -0.055 0.000 1.143 271 S CB 0.982 64.151 63.200 -0.053 0.000 0.991 271 S HN 1.113 nan 8.310 nan 0.000 0.475 272 G N 1.358 110.142 108.800 -0.027 0.000 2.305 272 G HA2 0.111 4.072 3.960 0.001 0.000 0.287 272 G HA3 0.111 4.072 3.960 0.001 0.000 0.287 272 G C 1.023 175.917 174.900 -0.011 0.000 1.036 272 G CA 0.528 45.619 45.100 -0.015 0.000 0.887 272 G HN 2.176 nan 8.290 nan 0.000 0.505 273 G N -2.264 106.529 108.800 -0.012 0.000 2.659 273 G HA2 0.133 4.094 3.960 0.001 0.000 0.202 273 G HA3 0.133 4.094 3.960 0.001 0.000 0.202 273 G C 0.779 175.677 174.900 -0.003 0.000 1.186 273 G CA 0.785 45.882 45.100 -0.005 0.000 0.783 273 G HN 2.257 nan 8.290 nan 0.000 0.521 274 T N 0.118 114.669 114.554 -0.005 0.000 2.918 274 T HA 0.749 5.099 4.350 0.001 0.000 0.283 274 T C -0.034 174.663 174.700 -0.006 0.000 1.001 274 T CA 0.509 62.614 62.100 0.008 0.000 1.041 274 T CB 2.044 70.916 68.868 0.007 0.000 1.028 274 T HN 0.915 nan 8.240 nan 0.000 0.511 275 S N 0.557 116.275 115.700 0.030 0.000 2.632 275 S HA 0.675 5.146 4.470 0.001 0.000 0.289 275 S C -0.497 174.031 174.600 -0.119 0.000 1.115 275 S CA -1.059 57.078 58.200 -0.105 0.000 0.889 275 S CB 1.072 64.116 63.200 -0.261 0.000 1.116 275 S HN 1.011 nan 8.310 nan 0.000 0.486 276 I N -0.620 119.770 120.570 -0.300 0.000 2.339 276 I HA 0.752 4.923 4.170 0.001 0.000 0.290 276 I C -1.545 174.345 176.117 -0.378 0.000 0.994 276 I CA -0.368 60.858 61.300 -0.123 0.000 1.191 276 I CB 0.298 38.381 38.000 0.139 0.000 1.343 276 I HN 0.333 nan 8.210 nan 0.000 0.458 277 F N 4.689 124.579 119.950 -0.100 0.000 2.495 277 F HA 0.739 5.267 4.527 0.002 0.000 0.327 277 F C 0.612 176.316 175.800 -0.160 0.000 1.103 277 F CA -1.106 56.854 58.000 -0.066 0.000 0.949 277 F CB 2.029 41.032 39.000 0.005 0.000 1.142 277 F HN 0.660 nan 8.300 nan 0.000 0.457 278 A N 2.049 124.941 122.820 0.119 0.000 2.473 278 A HA 0.530 4.851 4.320 0.001 0.000 0.282 278 A C 0.491 178.169 177.584 0.157 0.000 1.163 278 A CA 0.295 52.374 52.037 0.070 0.000 0.827 278 A CB -0.905 18.182 19.000 0.145 0.000 1.098 278 A HN 0.995 nan 8.150 nan 0.000 0.515 279 G N 2.532 111.380 108.800 0.079 0.000 2.954 279 G HA2 0.465 4.426 3.960 0.001 0.000 0.290 279 G HA3 0.465 4.426 3.960 0.001 0.000 0.290 279 G C -0.789 174.187 174.900 0.125 0.000 1.574 279 G CA -0.566 44.657 45.100 0.205 0.000 1.088 279 G HN 0.772 nan 8.290 nan 0.000 0.557 280 H N 1.646 120.750 119.070 0.057 0.000 3.513 280 H HA 0.144 4.700 4.556 0.001 0.000 0.253 280 H C 0.620 175.944 175.328 -0.006 0.000 1.514 280 H CA -0.328 55.736 56.048 0.028 0.000 1.565 280 H CB 0.431 30.207 29.762 0.022 0.000 1.776 280 H HN 0.469 nan 8.280 nan 0.000 0.562 281 L N 1.861 123.093 121.223 0.015 0.000 2.360 281 L HA 0.224 4.565 4.340 0.001 0.000 0.276 281 L C 0.132 176.963 176.870 -0.066 0.000 1.121 281 L CA -0.268 54.510 54.840 -0.102 0.000 0.845 281 L CB 0.567 42.453 42.059 -0.288 0.000 1.143 281 L HN 0.337 nan 8.230 nan 0.000 0.452 282 K N 5.075 125.439 120.400 -0.060 0.000 2.265 282 K HA 0.537 4.858 4.320 0.001 0.000 0.267 282 K C -1.064 175.505 176.600 -0.052 0.000 0.994 282 K CA -0.536 55.730 56.287 -0.035 0.000 0.860 282 K CB 0.662 33.153 32.500 -0.015 0.000 1.099 282 K HN 0.866 nan 8.250 nan 0.000 0.448 283 c N 2.190 120.768 118.600 -0.038 0.000 2.768 283 c HA 0.687 5.258 4.570 0.001 0.000 0.411 283 c C -0.684 173.401 174.090 -0.008 0.000 1.793 283 c CA -0.962 55.346 56.329 -0.035 0.000 1.747 283 c CB 1.263 43.752 42.510 -0.037 0.000 2.128 283 c HN 0.981 nan 8.230 nan 0.000 0.472 284 R N 0.291 120.793 120.500 0.004 0.000 2.658 284 R HA 0.523 4.864 4.340 0.001 0.000 0.287 284 R C -2.089 174.246 176.300 0.058 0.000 1.209 284 R CA -0.259 55.869 56.100 0.047 0.000 1.046 284 R CB 0.292 30.594 30.300 0.004 0.000 1.247 284 R HN 0.749 nan 8.270 nan 0.000 0.405 285 L N 3.458 124.730 121.223 0.082 0.000 2.357 285 L HA 0.576 4.917 4.340 0.001 0.000 0.273 285 L C 0.055 176.987 176.870 0.103 0.000 1.080 285 L CA -1.085 53.792 54.840 0.062 0.000 0.803 285 L CB 1.143 43.218 42.059 0.027 0.000 1.174 285 L HN 0.324 nan 8.230 nan 0.000 0.443 286 K N 3.333 123.779 120.400 0.076 0.000 2.263 286 K HA 0.368 4.688 4.320 0.001 0.000 0.272 286 K C 0.273 176.902 176.600 0.048 0.000 1.033 286 K CA -0.374 55.968 56.287 0.091 0.000 0.884 286 K CB 1.892 34.438 32.500 0.075 0.000 1.107 286 K HN 0.632 nan 8.250 nan 0.000 0.460 287 M N 1.047 120.668 119.600 0.034 0.000 2.561 287 M HA -0.044 4.436 4.480 0.001 0.000 0.238 287 M C 0.412 176.716 176.300 0.007 0.000 1.131 287 M CA 0.437 55.738 55.300 0.002 0.000 1.046 287 M CB -0.349 32.233 32.600 -0.031 0.000 1.532 287 M HN 0.459 nan 8.290 nan 0.000 0.497 288 D N 2.106 122.520 120.400 0.022 0.000 2.248 288 D HA -0.203 4.438 4.640 0.001 0.000 0.245 288 D C 1.106 177.417 176.300 0.019 0.000 1.217 288 D CA 1.402 55.415 54.000 0.022 0.000 1.039 288 D CB -0.285 40.535 40.800 0.033 0.000 1.615 288 D HN 0.286 nan 8.370 nan 0.000 0.568 289 K N 0.268 120.681 120.400 0.022 0.000 2.699 289 K HA -0.016 4.304 4.320 0.001 0.000 0.205 289 K C 0.118 176.735 176.600 0.028 0.000 1.008 289 K CA -0.217 56.084 56.287 0.022 0.000 1.100 289 K CB -0.410 32.103 32.500 0.021 0.000 0.878 289 K HN 0.064 nan 8.250 nan 0.000 0.496 290 L N 0.923 122.162 121.223 0.028 0.000 2.283 290 L HA 0.213 4.554 4.340 0.001 0.000 0.281 290 L C -0.340 176.558 176.870 0.047 0.000 1.033 290 L CA -0.279 54.584 54.840 0.040 0.000 0.848 290 L CB 0.445 42.516 42.059 0.021 0.000 1.226 290 L HN -0.189 nan 8.230 nan 0.000 0.429 291 K N 3.670 124.108 120.400 0.064 0.000 2.362 291 K HA 0.469 4.790 4.320 0.001 0.000 0.245 291 K C -0.680 175.985 176.600 0.108 0.000 1.040 291 K CA -0.665 55.655 56.287 0.055 0.000 0.961 291 K CB 1.166 33.683 32.500 0.028 0.000 1.252 291 K HN 0.591 nan 8.250 nan 0.000 0.503 292 L N 0.655 121.922 121.223 0.074 0.000 2.271 292 L HA 0.290 4.631 4.340 0.001 0.000 0.265 292 L C 0.125 176.990 176.870 -0.009 0.000 1.013 292 L CA -0.833 54.077 54.840 0.117 0.000 0.820 292 L CB 1.463 43.555 42.059 0.055 0.000 1.352 292 L HN 0.240 nan 8.230 nan 0.000 0.443 293 K N 1.766 122.146 120.400 -0.034 0.000 2.155 293 K HA 0.207 4.527 4.320 0.001 0.000 0.240 293 K C -0.297 176.150 176.600 -0.254 0.000 1.193 293 K CA 0.273 56.415 56.287 -0.242 0.000 1.104 293 K CB -0.764 31.580 32.500 -0.260 0.000 1.558 293 K HN 0.774 nan 8.250 nan 0.000 0.313 294 G N 4.020 112.758 108.800 -0.104 0.000 2.880 294 G HA2 -0.221 3.740 3.960 0.001 0.000 0.220 294 G HA3 -0.221 3.740 3.960 0.001 0.000 0.220 294 G C 0.620 175.521 174.900 0.002 0.000 0.486 294 G CA -0.398 44.725 45.100 0.038 0.000 0.914 294 G HN 0.440 nan 8.290 nan 0.000 0.427 295 M N 2.497 122.132 119.600 0.058 0.000 2.495 295 M HA 0.044 4.525 4.480 0.001 0.000 0.237 295 M C 2.361 178.735 176.300 0.124 0.000 1.131 295 M CA 1.170 56.502 55.300 0.054 0.000 1.032 295 M CB -0.426 32.190 32.600 0.026 0.000 1.513 295 M HN 0.867 nan 8.290 nan 0.000 0.488 296 S N -1.103 114.711 115.700 0.189 0.000 2.603 296 S HA 0.044 4.515 4.470 0.001 0.000 0.229 296 S C 0.506 175.211 174.600 0.176 0.000 0.972 296 S CA -0.193 58.098 58.200 0.152 0.000 0.935 296 S CB -0.802 62.457 63.200 0.099 0.000 0.769 296 S HN 0.390 nan 8.310 nan 0.000 0.536 297 Y N 1.458 121.755 120.300 -0.005 0.000 2.316 297 Y HA 0.586 5.137 4.550 0.001 0.000 0.324 297 Y C 0.888 176.791 175.900 0.006 0.000 1.267 297 Y CA -0.879 57.221 58.100 0.001 0.000 1.311 297 Y CB 0.663 39.123 38.460 -0.001 0.000 1.267 297 Y HN 0.204 nan 8.280 nan 0.000 0.516 298 A N 2.530 125.435 122.820 0.140 0.000 2.269 298 A HA 0.589 4.910 4.320 0.001 0.000 0.319 298 A C -0.460 177.187 177.584 0.104 0.000 1.110 298 A CA -0.955 51.137 52.037 0.091 0.000 0.847 298 A CB 0.537 19.569 19.000 0.052 0.000 1.161 298 A HN 0.629 nan 8.150 nan 0.000 0.497 299 M N 0.585 120.233 119.600 0.079 0.000 2.238 299 M HA 0.137 4.617 4.480 0.001 0.000 0.347 299 M C -0.175 176.174 176.300 0.081 0.000 1.173 299 M CA -0.054 55.292 55.300 0.077 0.000 1.147 299 M CB -0.255 32.384 32.600 0.065 0.000 1.547 299 M HN 0.618 nan 8.290 nan 0.000 0.455 300 c N 4.270 122.915 118.600 0.075 0.000 2.637 300 c HA 0.186 4.757 4.570 0.001 0.000 0.418 300 c C 1.893 176.035 174.090 0.086 0.000 1.319 300 c CA -0.441 55.909 56.329 0.036 0.000 1.949 300 c CB -0.678 41.717 42.510 -0.191 0.000 2.639 300 c HN 0.823 nan 8.230 nan 0.000 0.594 301 L N 2.793 124.098 121.223 0.138 0.000 2.693 301 L HA 0.188 4.528 4.340 0.001 0.000 0.235 301 L C 1.239 178.158 176.870 0.080 0.000 1.127 301 L CA 0.317 55.216 54.840 0.097 0.000 0.914 301 L CB -0.696 41.407 42.059 0.072 0.000 1.193 301 L HN 0.664 nan 8.230 nan 0.000 0.502 302 N N -0.194 118.592 118.700 0.144 0.000 2.982 302 N HA 0.411 5.152 4.740 0.001 0.000 0.319 302 N C -0.057 175.402 175.510 -0.084 0.000 1.372 302 N CA -0.145 52.906 53.050 0.002 0.000 0.735 302 N CB 0.512 38.872 38.487 -0.213 0.000 1.158 302 N HN -0.162 nan 8.380 nan 0.000 0.505 303 T N 0.466 114.903 114.554 -0.195 0.000 2.918 303 T HA 0.623 4.974 4.350 0.001 0.000 0.286 303 T C -0.790 173.740 174.700 -0.283 0.000 1.026 303 T CA -0.368 61.618 62.100 -0.190 0.000 1.031 303 T CB 0.746 69.561 68.868 -0.088 0.000 1.046 303 T HN 0.166 nan 8.240 nan 0.000 0.479 304 F N 0.779 120.831 119.950 0.170 0.000 2.493 304 F HA 0.579 5.107 4.527 0.001 0.000 0.329 304 F C -0.339 175.504 175.800 0.071 0.000 1.126 304 F CA -1.141 56.948 58.000 0.150 0.000 0.937 304 F CB 1.752 40.810 39.000 0.097 0.000 1.146 304 F HN 0.195 nan 8.300 nan 0.000 0.442 305 V N 3.984 124.026 119.914 0.213 0.000 2.417 305 V HA 0.278 4.398 4.120 0.001 0.000 0.291 305 V C -0.151 176.007 176.094 0.107 0.000 1.024 305 V CA -0.970 61.403 62.300 0.122 0.000 0.861 305 V CB 1.479 33.345 31.823 0.071 0.000 0.985 305 V HN 0.485 nan 8.190 nan 0.000 0.436 306 L N 4.877 126.147 121.223 0.078 0.000 2.700 306 L HA 0.044 4.385 4.340 0.001 0.000 0.272 306 L C 1.537 178.432 176.870 0.042 0.000 1.176 306 L CA 0.913 55.782 54.840 0.050 0.000 0.961 306 L CB -0.303 41.776 42.059 0.032 0.000 1.249 306 L HN 0.690 nan 8.230 nan 0.000 0.487 307 K N 2.201 122.623 120.400 0.037 0.000 2.116 307 K HA 0.017 4.338 4.320 0.001 0.000 0.203 307 K C 0.504 177.114 176.600 0.018 0.000 1.052 307 K CA 0.799 57.103 56.287 0.029 0.000 0.952 307 K CB 0.360 32.875 32.500 0.025 0.000 0.729 307 K HN 0.320 nan 8.250 nan 0.000 0.446 308 K N 1.683 122.089 120.400 0.010 0.000 2.397 308 K HA 0.094 4.414 4.320 0.001 0.000 0.253 308 K C -1.421 175.184 176.600 0.008 0.000 0.932 308 K CA -0.329 55.963 56.287 0.008 0.000 0.795 308 K CB 1.893 34.392 32.500 -0.001 0.000 1.159 308 K HN 0.071 nan 8.250 nan 0.000 0.424 309 E N 2.432 122.644 120.200 0.020 0.000 2.608 309 E HA -0.072 4.279 4.350 0.001 0.000 0.259 309 E C -0.380 176.228 176.600 0.013 0.000 0.951 309 E CA 0.065 56.483 56.400 0.030 0.000 0.945 309 E CB 0.717 30.447 29.700 0.051 0.000 0.916 309 E HN 0.271 nan 8.360 nan 0.000 0.477 310 V N 4.090 123.997 119.914 -0.010 0.000 2.843 310 V HA 0.104 4.225 4.120 0.001 0.000 0.305 310 V C -0.290 175.784 176.094 -0.033 0.000 1.065 310 V CA 0.497 62.748 62.300 -0.082 0.000 1.116 310 V CB 1.432 33.128 31.823 -0.211 0.000 0.968 310 V HN 0.729 nan 8.190 nan 0.000 0.487 311 S N 3.856 119.522 115.700 -0.057 0.000 2.564 311 S HA 0.412 4.882 4.470 0.001 0.000 0.274 311 S C -0.893 173.730 174.600 0.038 0.000 1.124 311 S CA -0.612 57.617 58.200 0.048 0.000 0.869 311 S CB 1.776 65.009 63.200 0.054 0.000 1.105 311 S HN 0.888 nan 8.310 nan 0.000 0.472 312 E N 1.761 122.061 120.200 0.167 0.000 2.283 312 E HA 0.382 4.733 4.350 0.001 0.000 0.278 312 E C -0.001 176.657 176.600 0.096 0.000 1.027 312 E CA -0.362 56.141 56.400 0.171 0.000 0.843 312 E CB 0.792 30.640 29.700 0.247 0.000 1.062 312 E HN 0.692 nan 8.360 nan 0.000 0.401 313 T N 0.940 115.549 114.554 0.092 0.000 2.824 313 T HA 0.094 4.445 4.350 0.001 0.000 0.277 313 T C 1.124 175.889 174.700 0.109 0.000 0.975 313 T CA -0.569 61.598 62.100 0.112 0.000 0.966 313 T CB 1.073 70.040 68.868 0.164 0.000 1.054 313 T HN 0.503 nan 8.240 nan 0.000 0.533 314 Q N -0.305 119.558 119.800 0.105 0.000 2.508 314 Q HA -0.128 4.212 4.340 0.001 0.000 0.214 314 Q C 1.096 176.982 176.000 -0.192 0.000 0.979 314 Q CA 1.433 57.205 55.803 -0.051 0.000 0.911 314 Q CB -0.284 28.373 28.738 -0.134 0.000 0.969 314 Q HN 0.815 nan 8.270 nan 0.000 0.504 315 H N -1.481 117.650 119.070 0.102 0.000 2.695 315 H HA 0.235 4.792 4.556 0.001 0.000 0.267 315 H C 1.074 176.399 175.328 -0.005 0.000 0.973 315 H CA 0.754 56.859 56.048 0.094 0.000 1.223 315 H CB 1.270 31.178 29.762 0.244 0.000 1.442 315 H HN 0.305 nan 8.280 nan 0.000 0.478 316 G N 0.666 109.523 108.800 0.095 0.000 2.332 316 G HA2 -0.121 3.840 3.960 0.001 0.000 0.216 316 G HA3 -0.121 3.840 3.960 0.001 0.000 0.216 316 G C 0.178 175.062 174.900 -0.027 0.000 1.041 316 G CA -0.041 45.053 45.100 -0.011 0.000 0.836 316 G HN 0.496 nan 8.290 nan 0.000 0.530 317 T N -0.921 113.647 114.554 0.023 0.000 2.919 317 T HA 0.839 5.190 4.350 0.001 0.000 0.282 317 T C 0.254 174.938 174.700 -0.025 0.000 1.020 317 T CA -0.485 61.608 62.100 -0.010 0.000 0.994 317 T CB 2.470 71.352 68.868 0.024 0.000 1.180 317 T HN 1.204 nan 8.240 nan 0.000 0.566 318 I N -1.673 118.826 120.570 -0.119 0.000 2.785 318 I HA 0.742 4.913 4.170 0.001 0.000 0.302 318 I C -1.651 174.364 176.117 -0.170 0.000 1.069 318 I CA -1.706 59.459 61.300 -0.224 0.000 1.045 318 I CB 1.960 39.639 38.000 -0.534 0.000 1.236 318 I HN 0.501 nan 8.210 nan 0.000 0.429 319 L N 5.734 126.862 121.223 -0.158 0.000 2.318 319 L HA 0.533 4.873 4.340 0.001 0.000 0.277 319 L C -0.531 176.264 176.870 -0.126 0.000 1.008 319 L CA -0.260 54.505 54.840 -0.126 0.000 0.846 319 L CB 1.452 43.458 42.059 -0.087 0.000 1.220 319 L HN 0.508 nan 8.230 nan 0.000 0.423 320 I N 3.720 124.219 120.570 -0.118 0.000 2.342 320 I HA 0.325 4.496 4.170 0.001 0.000 0.291 320 I C 0.008 176.080 176.117 -0.074 0.000 1.010 320 I CA -0.485 60.761 61.300 -0.089 0.000 1.308 320 I CB 1.283 39.256 38.000 -0.046 0.000 1.400 320 I HN 0.505 nan 8.210 nan 0.000 0.488 321 K N 7.042 127.409 120.400 -0.054 0.000 2.323 321 K HA 0.706 5.027 4.320 0.001 0.000 0.259 321 K C -1.278 175.316 176.600 -0.010 0.000 0.947 321 K CA -0.559 55.704 56.287 -0.040 0.000 0.819 321 K CB 1.862 34.341 32.500 -0.035 0.000 1.109 321 K HN 0.544 nan 8.250 nan 0.000 0.429 322 V N 0.007 119.925 119.914 0.006 0.000 2.971 322 V HA 0.545 4.666 4.120 0.001 0.000 0.309 322 V C -1.135 175.041 176.094 0.136 0.000 1.130 322 V CA -1.034 61.311 62.300 0.075 0.000 0.964 322 V CB 1.714 33.585 31.823 0.079 0.000 1.029 322 V HN 0.894 nan 8.190 nan 0.000 0.427 323 E N 1.808 122.118 120.200 0.182 0.000 2.179 323 E HA 0.463 4.814 4.350 0.001 0.000 0.275 323 E C -1.887 174.908 176.600 0.325 0.000 0.945 323 E CA -0.839 55.680 56.400 0.198 0.000 0.792 323 E CB 1.605 31.370 29.700 0.107 0.000 1.125 323 E HN 0.789 nan 8.360 nan 0.000 0.397 324 Y N 4.487 124.890 120.300 0.172 0.000 2.454 324 Y HA 0.227 4.778 4.550 0.001 0.000 0.345 324 Y C -0.172 175.705 175.900 -0.038 0.000 0.970 324 Y CA -0.927 57.212 58.100 0.065 0.000 1.204 324 Y CB 0.799 39.345 38.460 0.145 0.000 1.122 324 Y HN 0.440 nan 8.280 nan 0.000 0.514 325 K N 5.260 125.472 120.400 -0.313 0.000 3.277 325 K HA 0.204 4.525 4.320 0.001 0.000 0.280 325 K C 0.403 176.627 176.600 -0.626 0.000 1.182 325 K CA 0.124 56.204 56.287 -0.344 0.000 1.219 325 K CB -0.240 32.142 32.500 -0.196 0.000 1.373 325 K HN 0.939 nan 8.250 nan 0.000 0.392 326 G N 0.681 108.811 108.800 -1.116 0.000 2.857 326 G HA2 0.265 4.225 3.960 0.001 0.000 0.217 326 G HA3 0.265 4.225 3.960 0.001 0.000 0.217 326 G C 0.237 174.852 174.900 -0.475 0.000 1.357 326 G CA -0.346 44.078 45.100 -1.127 0.000 1.033 326 G HN 0.314 nan 8.290 nan 0.000 0.571 327 E N -1.884 118.162 120.200 -0.255 0.000 2.581 327 E HA 0.066 4.417 4.350 0.001 0.000 0.195 327 E C 0.310 176.922 176.600 0.020 0.000 0.936 327 E CA 0.024 56.374 56.400 -0.083 0.000 1.387 327 E CB 0.131 29.782 29.700 -0.082 0.000 1.424 327 E HN 0.202 nan 8.360 nan 0.000 0.742 328 D N 2.493 122.956 120.400 0.105 0.000 2.239 328 D HA -0.075 4.566 4.640 0.001 0.000 0.202 328 D C 1.051 177.428 176.300 0.129 0.000 0.993 328 D CA 2.073 56.168 54.000 0.158 0.000 0.874 328 D CB -0.098 40.875 40.800 0.289 0.000 0.922 328 D HN 0.558 nan 8.370 nan 0.000 0.464 329 A N -0.957 121.957 122.820 0.155 0.000 6.356 329 A HA -0.181 4.140 4.320 0.001 0.000 0.233 329 A C -2.219 175.448 177.584 0.139 0.000 2.292 329 A CA -0.298 51.809 52.037 0.116 0.000 0.696 329 A CB -1.963 17.065 19.000 0.047 0.000 0.916 329 A HN 0.112 nan 8.150 nan 0.000 0.356 330 P HA 0.220 nan 4.420 nan 0.000 0.252 330 P C 0.054 177.489 177.300 0.225 0.000 1.136 330 P CA 1.448 64.655 63.100 0.179 0.000 0.778 330 P CB -0.660 31.038 31.700 -0.002 0.000 0.722 331 c N 1.906 120.708 118.600 0.336 0.000 3.239 331 c HA 0.498 5.068 4.570 0.001 0.000 0.329 331 c C -0.085 174.103 174.090 0.164 0.000 1.252 331 c CA -1.482 55.010 56.329 0.270 0.000 1.323 331 c CB 1.370 43.961 42.510 0.136 0.000 1.663 331 c HN 0.357 nan 8.230 nan 0.000 0.487 332 K N 0.700 121.170 120.400 0.117 0.000 2.187 332 K HA 0.464 4.785 4.320 0.001 0.000 0.247 332 K C -0.623 175.976 176.600 -0.002 0.000 1.019 332 K CA 0.095 56.390 56.287 0.014 0.000 0.893 332 K CB 0.419 32.933 32.500 0.024 0.000 1.025 332 K HN 0.656 nan 8.250 nan 0.000 0.500 333 I N 2.809 123.345 120.570 -0.058 0.000 2.428 333 I HA 0.170 4.341 4.170 0.001 0.000 0.279 333 I C -2.271 173.840 176.117 -0.010 0.000 1.040 333 I CA -2.359 58.868 61.300 -0.121 0.000 1.171 333 I CB 1.303 39.075 38.000 -0.379 0.000 1.312 333 I HN 0.184 nan 8.210 nan 0.000 0.470 334 P HA -0.119 nan 4.420 nan 0.000 0.251 334 P C -0.776 176.562 177.300 0.064 0.000 1.154 334 P CA 0.674 63.819 63.100 0.075 0.000 0.805 334 P CB -0.209 31.546 31.700 0.093 0.000 0.759 335 F N 3.657 123.568 119.950 -0.065 0.000 2.325 335 F HA 0.281 4.809 4.527 0.001 0.000 0.369 335 F C -0.011 175.763 175.800 -0.042 0.000 1.095 335 F CA -0.109 57.846 58.000 -0.075 0.000 1.082 335 F CB 0.744 39.684 39.000 -0.100 0.000 1.289 335 F HN 0.063 nan 8.300 nan 0.000 0.462 336 S N 2.448 118.036 115.700 -0.186 0.000 2.456 336 S HA 0.392 4.863 4.470 0.001 0.000 0.316 336 S C -0.278 174.253 174.600 -0.115 0.000 1.089 336 S CA -0.828 57.325 58.200 -0.078 0.000 1.101 336 S CB 1.054 64.220 63.200 -0.056 0.000 0.995 336 S HN 0.606 nan 8.310 nan 0.000 0.468 337 T N 1.093 115.652 114.554 0.009 0.000 2.744 337 T HA 0.439 4.789 4.350 0.001 0.000 0.291 337 T C -0.470 174.256 174.700 0.043 0.000 0.957 337 T CA -0.880 61.239 62.100 0.032 0.000 1.002 337 T CB 0.685 69.626 68.868 0.121 0.000 0.919 337 T HN 0.371 nan 8.240 nan 0.000 0.468 338 E N 2.695 122.909 120.200 0.023 0.000 2.197 338 E HA 0.129 4.480 4.350 0.001 0.000 0.281 338 E C 0.554 177.186 176.600 0.053 0.000 0.995 338 E CA -0.512 55.909 56.400 0.034 0.000 0.808 338 E CB 1.441 31.152 29.700 0.020 0.000 1.093 338 E HN 0.874 nan 8.360 nan 0.000 0.394 339 D N 1.546 121.976 120.400 0.050 0.000 2.328 339 D HA 0.031 4.672 4.640 0.001 0.000 0.226 339 D C 0.900 177.229 176.300 0.049 0.000 1.066 339 D CA 0.440 54.471 54.000 0.051 0.000 0.861 339 D CB 0.467 41.288 40.800 0.035 0.000 0.912 339 D HN 0.680 nan 8.370 nan 0.000 0.521 340 G N 0.476 109.304 108.800 0.047 0.000 2.255 340 G HA2 -0.241 3.719 3.960 0.001 0.000 0.196 340 G HA3 -0.241 3.719 3.960 0.001 0.000 0.196 340 G C 0.926 175.846 174.900 0.033 0.000 0.998 340 G CA 0.211 45.338 45.100 0.044 0.000 0.656 340 G HN 0.424 nan 8.290 nan 0.000 0.490 341 Q N -1.864 117.953 119.800 0.028 0.000 2.497 341 Q HA 0.472 4.812 4.340 0.001 0.000 0.201 341 Q C 1.043 177.056 176.000 0.021 0.000 0.724 341 Q CA 0.546 56.362 55.803 0.022 0.000 0.923 341 Q CB 1.824 30.573 28.738 0.019 0.000 1.302 341 Q HN 1.536 nan 8.270 nan 0.000 0.484 342 G N 1.297 110.111 108.800 0.023 0.000 2.743 342 G HA2 -0.071 3.889 3.960 0.001 0.000 0.192 342 G HA3 -0.071 3.889 3.960 0.001 0.000 0.192 342 G C -0.300 174.615 174.900 0.025 0.000 1.077 342 G CA -0.142 44.973 45.100 0.024 0.000 0.956 342 G HN 0.030 nan 8.290 nan 0.000 0.556 343 K N -0.810 119.606 120.400 0.027 0.000 2.511 343 K HA 0.664 4.985 4.320 0.001 0.000 0.206 343 K C 0.994 177.611 176.600 0.029 0.000 1.333 343 K CA 0.824 57.125 56.287 0.024 0.000 0.957 343 K CB 1.219 33.728 32.500 0.015 0.000 1.172 343 K HN 0.953 nan 8.250 nan 0.000 0.547 344 A N 0.797 123.636 122.820 0.031 0.000 2.534 344 A HA 0.439 4.759 4.320 0.001 0.000 0.300 344 A C -1.805 175.822 177.584 0.072 0.000 1.223 344 A CA -0.806 51.247 52.037 0.027 0.000 0.666 344 A CB 0.700 19.668 19.000 -0.054 0.000 1.316 344 A HN 0.276 nan 8.150 nan 0.000 0.468 345 H N 0.338 119.427 119.070 0.031 0.000 2.708 345 H HA 0.507 5.064 4.556 0.001 0.000 0.320 345 H C -0.798 174.556 175.328 0.044 0.000 0.991 345 H CA -0.355 55.716 56.048 0.038 0.000 1.243 345 H CB 0.968 30.753 29.762 0.037 0.000 1.446 345 H HN 0.728 nan 8.280 nan 0.000 0.502 346 N N 1.987 120.724 118.700 0.060 0.000 2.454 346 N HA 0.112 4.853 4.740 0.001 0.000 0.177 346 N C 0.817 176.396 175.510 0.115 0.000 1.049 346 N CA 0.160 53.238 53.050 0.047 0.000 0.887 346 N CB 0.813 39.338 38.487 0.063 0.000 1.095 346 N HN 0.631 nan 8.380 nan 0.000 0.446 347 G N 0.843 109.727 108.800 0.140 0.000 2.420 347 G HA2 0.493 4.454 3.960 0.001 0.000 0.331 347 G HA3 0.493 4.454 3.960 0.001 0.000 0.331 347 G C -0.409 174.571 174.900 0.134 0.000 1.168 347 G CA -0.600 44.577 45.100 0.129 0.000 0.936 347 G HN 0.113 nan 8.290 nan 0.000 0.479 348 R N 0.457 121.008 120.500 0.085 0.000 2.730 348 R HA 0.736 5.077 4.340 0.001 0.000 0.228 348 R C -1.013 175.278 176.300 -0.015 0.000 1.312 348 R CA -0.927 55.199 56.100 0.043 0.000 1.093 348 R CB 0.948 31.259 30.300 0.019 0.000 1.583 348 R HN 0.374 nan 8.270 nan 0.000 0.535 349 L N 1.745 122.912 121.223 -0.093 0.000 2.376 349 L HA 0.306 4.647 4.340 0.001 0.000 0.275 349 L C 0.827 177.607 176.870 -0.150 0.000 0.987 349 L CA -0.863 53.839 54.840 -0.230 0.000 0.828 349 L CB 2.082 43.908 42.059 -0.388 0.000 1.249 349 L HN 0.731 nan 8.230 nan 0.000 0.409 350 I N 1.124 121.625 120.570 -0.116 0.000 2.188 350 I HA -0.061 4.110 4.170 0.001 0.000 0.237 350 I C 1.102 177.228 176.117 0.014 0.000 1.073 350 I CA 0.905 62.200 61.300 -0.007 0.000 1.359 350 I CB -0.570 37.483 38.000 0.088 0.000 1.083 350 I HN 0.525 nan 8.210 nan 0.000 0.412 351 T N 4.138 118.683 114.554 -0.015 0.000 2.736 351 T HA 0.260 4.610 4.350 0.001 0.000 0.275 351 T C 0.430 175.066 174.700 -0.107 0.000 0.962 351 T CA -0.200 61.899 62.100 -0.003 0.000 1.214 351 T CB -0.127 68.642 68.868 -0.165 0.000 0.904 351 T HN 0.348 nan 8.240 nan 0.000 0.529 352 A N 4.082 126.864 122.820 -0.063 0.000 2.425 352 A HA 0.418 4.739 4.320 0.001 0.000 0.249 352 A C 1.091 178.615 177.584 -0.101 0.000 1.084 352 A CA -0.542 51.438 52.037 -0.095 0.000 0.781 352 A CB -0.415 18.538 19.000 -0.078 0.000 1.019 352 A HN 0.909 nan 8.150 nan 0.000 0.490 353 N N -0.276 118.356 118.700 -0.113 0.000 2.707 353 N HA -0.115 4.625 4.740 0.001 0.000 0.253 353 N C -2.516 172.915 175.510 -0.131 0.000 0.998 353 N CA 0.696 53.680 53.050 -0.110 0.000 0.751 353 N CB -1.166 37.268 38.487 -0.088 0.000 0.920 353 N HN 0.477 nan 8.380 nan 0.000 0.539 354 P HA -0.012 nan 4.420 nan 0.000 0.260 354 P C -0.574 176.636 177.300 -0.151 0.000 1.172 354 P CA 0.272 63.274 63.100 -0.164 0.000 0.760 354 P CB 0.730 32.299 31.700 -0.217 0.000 0.773 355 V N 4.491 124.323 119.914 -0.137 0.000 2.914 355 V HA 0.337 4.458 4.120 0.001 0.000 0.314 355 V C -0.088 175.974 176.094 -0.054 0.000 1.084 355 V CA -0.768 61.458 62.300 -0.123 0.000 0.963 355 V CB 2.665 34.356 31.823 -0.221 0.000 1.025 355 V HN 0.110 nan 8.190 nan 0.000 0.432 356 V N 2.877 122.797 119.914 0.010 0.000 2.350 356 V HA 0.267 4.388 4.120 0.001 0.000 0.276 356 V C 1.132 177.302 176.094 0.126 0.000 1.028 356 V CA 0.242 62.588 62.300 0.077 0.000 0.860 356 V CB 1.138 33.040 31.823 0.131 0.000 0.990 356 V HN 1.129 nan 8.190 nan 0.000 0.453 357 T N 1.962 116.581 114.554 0.107 0.000 2.939 357 T HA 0.182 4.532 4.350 0.001 0.000 0.254 357 T C 0.603 175.373 174.700 0.117 0.000 1.041 357 T CA 0.434 62.609 62.100 0.125 0.000 1.142 357 T CB 0.243 69.165 68.868 0.090 0.000 0.874 357 T HN 0.476 nan 8.240 nan 0.000 0.452 358 K N 0.892 121.356 120.400 0.106 0.000 2.427 358 K HA 0.376 4.697 4.320 0.001 0.000 0.252 358 K C 0.576 177.247 176.600 0.119 0.000 0.931 358 K CA -0.630 55.715 56.287 0.097 0.000 0.793 358 K CB 2.475 35.016 32.500 0.068 0.000 1.211 358 K HN 0.058 nan 8.250 nan 0.000 0.426 359 K N 1.682 122.153 120.400 0.118 0.000 2.218 359 K HA -0.163 4.158 4.320 0.001 0.000 0.205 359 K C 0.520 177.172 176.600 0.086 0.000 1.046 359 K CA 1.697 58.056 56.287 0.120 0.000 0.933 359 K CB 0.302 32.833 32.500 0.052 0.000 0.728 359 K HN 0.423 nan 8.250 nan 0.000 0.454 360 E N 0.776 121.013 120.200 0.062 0.000 2.463 360 E HA 0.083 4.434 4.350 0.001 0.000 0.193 360 E C -0.631 175.993 176.600 0.041 0.000 1.041 360 E CA 0.222 56.648 56.400 0.044 0.000 0.879 360 E CB 0.678 30.396 29.700 0.030 0.000 0.997 360 E HN 0.396 nan 8.360 nan 0.000 0.478 361 E N 1.677 121.907 120.200 0.051 0.000 2.155 361 E HA 0.274 4.624 4.350 0.001 0.000 0.264 361 E C -2.527 174.089 176.600 0.028 0.000 0.886 361 E CA -2.235 54.179 56.400 0.023 0.000 0.752 361 E CB 1.766 31.478 29.700 0.020 0.000 1.133 361 E HN -0.095 nan 8.360 nan 0.000 0.414 362 P HA -0.048 nan 4.420 nan 0.000 0.267 362 P C -0.884 176.408 177.300 -0.013 0.000 1.201 362 P CA -0.074 63.031 63.100 0.008 0.000 0.775 362 P CB 0.591 32.273 31.700 -0.029 0.000 0.854 363 V N 3.153 123.064 119.914 -0.006 0.000 2.540 363 V HA 0.318 4.439 4.120 0.001 0.000 0.302 363 V C -0.097 175.953 176.094 -0.073 0.000 1.035 363 V CA -0.661 61.613 62.300 -0.044 0.000 0.873 363 V CB 1.694 33.487 31.823 -0.049 0.000 0.992 363 V HN 0.473 nan 8.190 nan 0.000 0.428 364 N N 4.736 123.380 118.700 -0.093 0.000 2.419 364 N HA 0.653 5.394 4.740 0.001 0.000 0.277 364 N C -0.970 174.452 175.510 -0.146 0.000 1.006 364 N CA -0.220 52.764 53.050 -0.111 0.000 0.923 364 N CB 2.422 40.841 38.487 -0.112 0.000 1.140 364 N HN 0.536 nan 8.380 nan 0.000 0.488 365 I N 0.623 121.102 120.570 -0.151 0.000 2.545 365 I HA 0.228 4.399 4.170 0.001 0.000 0.292 365 I C 0.012 176.012 176.117 -0.195 0.000 1.040 365 I CA -0.696 60.485 61.300 -0.199 0.000 1.068 365 I CB 2.492 40.363 38.000 -0.216 0.000 1.251 365 I HN 0.389 nan 8.210 nan 0.000 0.424 366 E N 5.652 125.720 120.200 -0.221 0.000 2.145 366 E HA 0.768 5.119 4.350 0.001 0.000 0.270 366 E C -1.432 175.061 176.600 -0.179 0.000 0.906 366 E CA -0.533 55.766 56.400 -0.168 0.000 0.761 366 E CB 1.628 31.250 29.700 -0.131 0.000 1.116 366 E HN 0.722 nan 8.360 nan 0.000 0.408 367 A N 4.027 126.752 122.820 -0.158 0.000 2.430 367 A HA 0.476 4.797 4.320 0.001 0.000 0.300 367 A C -0.880 176.652 177.584 -0.087 0.000 1.124 367 A CA -0.742 51.208 52.037 -0.146 0.000 0.766 367 A CB 1.640 20.579 19.000 -0.102 0.000 1.328 367 A HN 0.740 nan 8.150 nan 0.000 0.424 368 E N 1.198 121.364 120.200 -0.056 0.000 2.376 368 E HA 0.386 4.737 4.350 0.001 0.000 0.236 368 E C -2.615 173.984 176.600 -0.002 0.000 0.962 368 E CA -1.874 54.497 56.400 -0.049 0.000 0.768 368 E CB 0.679 30.338 29.700 -0.068 0.000 1.236 368 E HN 0.335 nan 8.360 nan 0.000 0.431 369 P HA 0.077 nan 4.420 nan 0.000 0.269 369 P C -2.483 174.855 177.300 0.065 0.000 1.215 369 P CA -0.793 62.345 63.100 0.063 0.000 0.780 369 P CB 0.188 31.955 31.700 0.113 0.000 0.898 370 P HA 0.078 nan 4.420 nan 0.000 0.272 370 P C -0.549 176.826 177.300 0.125 0.000 1.254 370 P CA 0.125 63.331 63.100 0.176 0.000 0.795 370 P CB 0.262 32.056 31.700 0.157 0.000 1.022 371 F N -0.077 119.900 119.950 0.046 0.000 2.427 371 F HA 0.435 4.963 4.527 0.001 0.000 0.352 371 F C 1.619 177.437 175.800 0.030 0.000 1.100 371 F CA 1.314 59.334 58.000 0.032 0.000 1.191 371 F CB 0.320 39.330 39.000 0.016 0.000 1.128 371 F HN 0.629 nan 8.300 nan 0.000 0.533 372 G N 2.811 111.669 108.800 0.097 0.000 2.498 372 G HA2 -0.277 3.683 3.960 0.001 0.000 0.245 372 G HA3 -0.277 3.683 3.960 0.001 0.000 0.245 372 G C -0.452 174.480 174.900 0.054 0.000 1.204 372 G CA -0.469 44.675 45.100 0.073 0.000 0.933 372 G HN 0.746 nan 8.290 nan 0.000 0.574 373 E N 0.714 120.958 120.200 0.072 0.000 2.413 373 E HA 0.505 4.856 4.350 0.001 0.000 0.263 373 E C 0.378 177.042 176.600 0.108 0.000 1.015 373 E CA 0.916 57.367 56.400 0.085 0.000 0.916 373 E CB 0.470 30.210 29.700 0.067 0.000 0.947 373 E HN 1.567 nan 8.360 nan 0.000 0.440 374 S N 2.849 118.636 115.700 0.145 0.000 2.552 374 S HA 0.603 5.074 4.470 0.001 0.000 0.272 374 S C -1.280 173.417 174.600 0.162 0.000 1.150 374 S CA -1.248 57.045 58.200 0.155 0.000 0.849 374 S CB 1.022 64.340 63.200 0.197 0.000 1.113 374 S HN 0.447 nan 8.310 nan 0.000 0.458 375 N N 0.716 119.476 118.700 0.101 0.000 2.258 375 N HA 0.677 5.417 4.740 0.001 0.000 0.299 375 N C -1.131 174.381 175.510 0.002 0.000 1.047 375 N CA -0.738 52.351 53.050 0.065 0.000 0.814 375 N CB 1.209 39.723 38.487 0.046 0.000 1.413 375 N HN 0.644 nan 8.380 nan 0.000 0.478 376 I N 1.065 121.605 120.570 -0.051 0.000 2.525 376 I HA 0.481 4.651 4.170 0.001 0.000 0.301 376 I C -0.376 175.618 176.117 -0.206 0.000 0.992 376 I CA -0.934 60.257 61.300 -0.181 0.000 1.162 376 I CB 1.624 39.473 38.000 -0.252 0.000 1.332 376 I HN 0.183 nan 8.210 nan 0.000 0.458 377 V N 6.400 126.126 119.914 -0.312 0.000 2.380 377 V HA 0.372 4.493 4.120 0.001 0.000 0.268 377 V C -0.016 175.885 176.094 -0.323 0.000 1.008 377 V CA -0.336 61.828 62.300 -0.226 0.000 0.823 377 V CB 1.135 32.884 31.823 -0.124 0.000 1.053 377 V HN 0.450 nan 8.190 nan 0.000 0.446 378 I N 4.484 124.878 120.570 -0.293 0.000 2.301 378 I HA 0.746 4.917 4.170 0.001 0.000 0.292 378 I C 1.004 177.181 176.117 0.099 0.000 1.046 378 I CA 0.455 61.611 61.300 -0.241 0.000 1.282 378 I CB 0.858 38.694 38.000 -0.273 0.000 1.409 378 I HN 0.792 nan 8.210 nan 0.000 0.484 379 G N 6.770 115.674 108.800 0.175 0.000 2.318 379 G HA2 0.035 3.996 3.960 0.001 0.000 0.367 379 G HA3 0.035 3.996 3.960 0.001 0.000 0.367 379 G C -1.178 173.810 174.900 0.147 0.000 1.260 379 G CA -0.979 44.321 45.100 0.334 0.000 1.055 379 G HN 0.418 nan 8.290 nan 0.000 0.484 380 I N 1.330 121.966 120.570 0.110 0.000 2.534 380 I HA 0.490 4.661 4.170 0.001 0.000 0.288 380 I C 1.468 177.609 176.117 0.040 0.000 1.077 380 I CA 0.187 61.525 61.300 0.064 0.000 1.051 380 I CB 1.326 39.364 38.000 0.063 0.000 1.234 380 I HN 1.896 nan 8.210 nan 0.000 0.425 381 G N 5.593 114.411 108.800 0.029 0.000 3.847 381 G HA2 -0.354 3.606 3.960 0.001 0.000 0.360 381 G HA3 -0.354 3.606 3.960 0.001 0.000 0.360 381 G C 0.355 175.264 174.900 0.015 0.000 1.945 381 G CA 0.997 46.109 45.100 0.020 0.000 2.104 381 G HN 0.862 nan 8.290 nan 0.000 0.891 382 D N 1.549 121.956 120.400 0.012 0.000 2.346 382 D HA 0.280 4.921 4.640 0.001 0.000 0.267 382 D C 0.858 177.161 176.300 0.005 0.000 1.320 382 D CA 0.682 54.685 54.000 0.004 0.000 0.951 382 D CB 0.943 41.740 40.800 -0.005 0.000 1.079 382 D HN 0.856 nan 8.370 nan 0.000 0.509 383 K N 1.536 121.940 120.400 0.007 0.000 3.104 383 K HA -0.277 4.043 4.320 0.001 0.000 0.285 383 K C -0.146 176.467 176.600 0.022 0.000 1.136 383 K CA 0.939 57.232 56.287 0.010 0.000 0.842 383 K CB -1.809 30.693 32.500 0.003 0.000 1.217 383 K HN 0.677 nan 8.250 nan 0.000 0.467 384 A N 0.711 123.549 122.820 0.029 0.000 2.616 384 A HA 0.077 4.398 4.320 0.001 0.000 0.234 384 A C 0.555 178.170 177.584 0.051 0.000 1.024 384 A CA 0.588 52.657 52.037 0.054 0.000 0.758 384 A CB 0.082 19.112 19.000 0.051 0.000 0.939 384 A HN 0.496 nan 8.150 nan 0.000 0.510 385 L N 2.002 123.275 121.223 0.083 0.000 2.540 385 L HA 0.136 4.477 4.340 0.001 0.000 0.276 385 L C 0.318 177.190 176.870 0.002 0.000 1.212 385 L CA 0.680 55.554 54.840 0.058 0.000 0.893 385 L CB 0.150 42.270 42.059 0.100 0.000 1.138 385 L HN 0.731 nan 8.230 nan 0.000 0.491 386 K N 6.187 126.588 120.400 0.002 0.000 2.345 386 K HA 0.552 4.873 4.320 0.001 0.000 0.255 386 K C -1.271 175.329 176.600 0.000 0.000 0.934 386 K CA -0.628 55.651 56.287 -0.013 0.000 0.801 386 K CB 2.116 34.618 32.500 0.004 0.000 1.137 386 K HN 0.501 nan 8.250 nan 0.000 0.424 387 I N 2.190 122.753 120.570 -0.012 0.000 2.420 387 I HA 0.230 4.401 4.170 0.001 0.000 0.282 387 I C -0.247 175.929 176.117 0.097 0.000 1.019 387 I CA -0.648 60.669 61.300 0.028 0.000 1.130 387 I CB 1.397 39.376 38.000 -0.035 0.000 1.262 387 I HN 0.413 nan 8.210 nan 0.000 0.454 388 N N 5.852 124.640 118.700 0.148 0.000 2.513 388 N HA 0.208 4.948 4.740 0.001 0.000 0.268 388 N C -1.317 174.418 175.510 0.374 0.000 1.180 388 N CA -0.110 53.061 53.050 0.202 0.000 0.948 388 N CB 1.402 39.982 38.487 0.155 0.000 1.083 388 N HN 0.565 nan 8.380 nan 0.000 0.455 389 W N 3.635 124.973 121.300 0.063 0.000 3.138 389 W HA 0.269 4.930 4.660 0.001 0.000 0.331 389 W C -1.584 174.986 176.519 0.086 0.000 1.166 389 W CA -0.784 56.575 57.345 0.024 0.000 1.212 389 W CB 1.426 30.853 29.460 -0.054 0.000 1.399 389 W HN 0.495 nan 8.180 nan 0.000 0.514 390 Y N 3.002 122.914 120.300 -0.646 0.000 2.326 390 Y HA 0.629 5.180 4.550 0.001 0.000 0.329 390 Y C -0.472 174.992 175.900 -0.726 0.000 0.973 390 Y CA -1.293 56.510 58.100 -0.496 0.000 1.162 390 Y CB 0.931 39.185 38.460 -0.344 0.000 1.147 390 Y HN 0.264 nan 8.280 nan 0.000 0.456 391 R N 3.274 123.524 120.500 -0.418 0.000 2.758 391 R HA 0.556 4.896 4.340 0.001 0.000 0.265 391 R C -0.754 175.413 176.300 -0.223 0.000 1.016 391 R CA -0.785 55.069 56.100 -0.410 0.000 1.040 391 R CB 1.469 31.563 30.300 -0.343 0.000 1.152 391 R HN 0.928 nan 8.270 nan 0.000 0.503 392 K N 0.000 120.265 120.400 -0.225 0.000 2.780 392 K HA 0.000 4.321 4.320 0.001 0.000 0.191 392 K CA 0.000 56.253 56.287 -0.057 0.000 0.838 392 K CB 0.000 32.564 32.500 0.106 0.000 1.064 392 K HN 0.000 nan 8.250 nan 0.000 0.543