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 1urb_1_A DATA FIRST_RESID 4 DATA SEQUENCE MPVLENRAAQ GDITAPGGAR RLTGDQTAAL RDSLSDKPAK NIILLIGNGM DATA SEQUENCE GDSEITAARN YAEGAGGFFK GIDALPLTGQ YTHYALNKKT GKPDYVTDSA DATA SEQUENCE ASATAWSTGV KTYNGALGVD IHEKDHPTIL EMAKAAGLAT GNVSTAELQD DATA SEQUENCE ATPAALVAHV TSRKcYGPSA TSEKcPGNAL EKGGKGSITE QLLNARADVT DATA SEQUENCE LGGGAKTFAE TATAGEWQGK TLREQAQARG YQLVSDAASL NSVTEANQQK DATA SEQUENCE PLLGLFADGN MPVRWLGPKA TYHGNIDKPA VTcTPNPQRN DSVPTLAQMT DATA SEQUENCE DKAIELLSKN EKGFFLQVEG ASIDKQDHAA NPcGQIGETV DLDEAVQRAL DATA SEQUENCE EFAKKEGNTL VIVTADHAHA SQIVAPDTKA PGLTQALNTK DGAVMVMSYG DATA SEQUENCE NSEEDSQEHT GSQLRIAAYG PHAANVVGLT DQTDLFYTMK AALGLK 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 4 M HA 0.000 nan 4.480 nan 0.000 0.227 4 M C 0.000 176.443 176.300 0.238 0.000 1.140 4 M CA 0.000 55.353 55.300 0.089 0.000 0.988 4 M CB 0.000 32.568 32.600 -0.054 0.000 1.302 5 P HA 0.245 nan 4.420 nan 0.000 0.268 5 P C -1.069 176.324 177.300 0.155 0.000 1.204 5 P CA -0.236 62.940 63.100 0.127 0.000 0.768 5 P CB 0.858 32.601 31.700 0.071 0.000 0.842 6 V N 4.262 124.186 119.914 0.017 0.000 2.547 6 V HA 0.097 4.217 4.120 -0.001 0.000 0.299 6 V C 0.586 176.679 176.094 -0.001 0.000 1.040 6 V CA -1.007 61.237 62.300 -0.094 0.000 0.913 6 V CB 1.571 33.237 31.823 -0.262 0.000 0.992 6 V HN 0.376 nan 8.190 nan 0.000 0.449 7 L N 5.065 126.316 121.223 0.048 0.000 2.704 7 L HA 0.101 4.441 4.340 -0.001 0.000 0.279 7 L C 1.710 178.645 176.870 0.107 0.000 1.147 7 L CA 0.650 55.540 54.840 0.084 0.000 0.994 7 L CB -0.551 41.610 42.059 0.169 0.000 1.332 7 L HN 0.659 nan 8.230 nan 0.000 0.471 8 E N 1.839 122.047 120.200 0.014 0.000 2.110 8 E HA -0.103 4.247 4.350 -0.001 0.000 0.193 8 E C 0.608 177.179 176.600 -0.048 0.000 0.988 8 E CA 0.912 57.319 56.400 0.012 0.000 0.804 8 E CB 0.120 29.808 29.700 -0.020 0.000 0.745 8 E HN 0.575 nan 8.360 nan 0.000 0.458 9 N N -0.614 117.904 118.700 -0.303 0.000 2.777 9 N HA 0.071 4.811 4.740 -0.001 0.000 0.260 9 N C -1.064 173.950 175.510 -0.827 0.000 1.113 9 N CA -0.131 52.532 53.050 -0.645 0.000 0.996 9 N CB 0.986 39.302 38.487 -0.284 0.000 1.584 9 N HN -0.131 nan 8.380 nan 0.000 0.573 10 R N 1.464 121.032 120.500 -1.553 0.000 2.727 10 R HA 0.347 4.686 4.340 -0.001 0.000 0.410 10 R C -0.159 175.877 176.300 -0.440 0.000 1.101 10 R CA -0.370 55.260 56.100 -0.784 0.000 1.045 10 R CB 0.937 30.951 30.300 -0.477 0.000 1.380 10 R HN 0.502 nan 8.270 nan 0.000 0.587 11 A N 0.815 123.413 122.820 -0.371 0.000 2.304 11 A HA 0.643 4.962 4.320 -0.001 0.000 0.271 11 A C 0.385 177.917 177.584 -0.087 0.000 1.091 11 A CA -0.363 51.612 52.037 -0.103 0.000 0.812 11 A CB 0.501 19.471 19.000 -0.050 0.000 1.056 11 A HN 0.393 nan 8.150 nan 0.000 0.489 12 A N 0.901 123.695 122.820 -0.043 0.000 2.580 12 A HA 0.208 4.527 4.320 -0.001 0.000 0.244 12 A C 0.939 178.494 177.584 -0.048 0.000 1.045 12 A CA 0.075 52.088 52.037 -0.039 0.000 0.761 12 A CB 0.050 19.034 19.000 -0.027 0.000 0.962 12 A HN 0.784 nan 8.150 nan 0.000 0.512 13 Q N 1.586 121.356 119.800 -0.050 0.000 2.435 13 Q HA 0.094 4.433 4.340 -0.001 0.000 0.207 13 Q C 1.048 177.026 176.000 -0.037 0.000 0.956 13 Q CA 1.172 56.946 55.803 -0.049 0.000 0.917 13 Q CB 0.221 28.928 28.738 -0.052 0.000 0.997 13 Q HN 0.945 nan 8.270 nan 0.000 0.497 14 G N -0.192 108.590 108.800 -0.030 0.000 3.000 14 G HA2 0.070 4.030 3.960 -0.001 0.000 0.170 14 G HA3 0.070 4.030 3.960 -0.001 0.000 0.170 14 G C -1.482 173.405 174.900 -0.022 0.000 1.160 14 G CA -0.475 44.610 45.100 -0.025 0.000 0.945 14 G HN 0.015 nan 8.290 nan 0.000 0.593 15 D N 1.343 121.731 120.400 -0.019 0.000 2.336 15 D HA 0.160 4.800 4.640 -0.001 0.000 0.249 15 D C 1.850 178.140 176.300 -0.016 0.000 1.213 15 D CA -0.581 53.409 54.000 -0.017 0.000 0.870 15 D CB 0.588 41.379 40.800 -0.015 0.000 1.076 15 D HN 0.096 nan 8.370 nan 0.000 0.483 16 I N 3.220 123.780 120.570 -0.017 0.000 2.300 16 I HA -0.292 3.878 4.170 -0.001 0.000 0.252 16 I C 2.238 178.347 176.117 -0.013 0.000 1.119 16 I CA 1.454 62.745 61.300 -0.015 0.000 1.384 16 I CB -1.744 36.247 38.000 -0.016 0.000 1.062 16 I HN 0.529 nan 8.210 nan 0.000 0.426 17 T N -1.770 112.776 114.554 -0.013 0.000 3.067 17 T HA 0.359 4.709 4.350 -0.001 0.000 0.257 17 T C 0.886 175.580 174.700 -0.010 0.000 1.105 17 T CA 0.315 62.408 62.100 -0.011 0.000 1.104 17 T CB -0.090 68.772 68.868 -0.011 0.000 0.925 17 T HN 0.258 nan 8.240 nan 0.000 0.498 18 A N 2.129 124.942 122.820 -0.011 0.000 2.295 18 A HA 0.699 5.018 4.320 -0.001 0.000 0.318 18 A C -2.641 174.936 177.584 -0.011 0.000 1.134 18 A CA -2.141 49.890 52.037 -0.011 0.000 0.827 18 A CB 0.202 19.195 19.000 -0.012 0.000 1.136 18 A HN 0.184 nan 8.150 nan 0.000 0.493 19 P HA 0.200 nan 4.420 nan 0.000 0.261 19 P C 1.002 178.296 177.300 -0.011 0.000 1.183 19 P CA 2.154 65.248 63.100 -0.010 0.000 0.761 19 P CB 0.452 32.147 31.700 -0.009 0.000 0.785 20 G N 3.115 111.908 108.800 -0.012 0.000 2.175 20 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.265 20 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.265 20 G C 1.191 176.081 174.900 -0.017 0.000 0.979 20 G CA 0.380 45.472 45.100 -0.014 0.000 0.663 20 G HN 0.738 nan 8.290 nan 0.000 0.533 21 G N -0.235 108.555 108.800 -0.016 0.000 2.623 21 G HA2 0.375 4.335 3.960 -0.001 0.000 0.214 21 G HA3 0.375 4.335 3.960 -0.001 0.000 0.214 21 G C 1.634 176.522 174.900 -0.020 0.000 1.138 21 G CA 1.699 46.788 45.100 -0.019 0.000 0.794 21 G HN 1.440 nan 8.290 nan 0.000 0.535 22 A N 0.250 123.059 122.820 -0.018 0.000 2.178 22 A HA 0.337 4.657 4.320 -0.001 0.000 0.211 22 A C 1.417 178.989 177.584 -0.020 0.000 1.157 22 A CA -0.359 51.668 52.037 -0.017 0.000 0.780 22 A CB -0.040 18.953 19.000 -0.012 0.000 0.828 22 A HN 0.309 nan 8.150 nan 0.000 0.476 23 R N -0.074 120.413 120.500 -0.022 0.000 2.638 23 R HA 0.085 4.425 4.340 -0.001 0.000 0.268 23 R C 0.619 176.897 176.300 -0.037 0.000 1.006 23 R CA 0.369 56.454 56.100 -0.025 0.000 1.088 23 R CB 0.274 30.559 30.300 -0.026 0.000 0.950 23 R HN 0.400 nan 8.270 nan 0.000 0.419 24 R N 1.748 122.224 120.500 -0.040 0.000 2.307 24 R HA 0.197 4.536 4.340 -0.001 0.000 0.200 24 R C 0.167 176.419 176.300 -0.081 0.000 0.893 24 R CA 0.113 56.173 56.100 -0.066 0.000 1.042 24 R CB 0.360 30.630 30.300 -0.051 0.000 1.059 24 R HN 0.374 nan 8.270 nan 0.000 0.530 25 L N 0.793 121.984 121.223 -0.054 0.000 2.343 25 L HA 0.264 4.604 4.340 -0.001 0.000 0.275 25 L C 1.130 177.972 176.870 -0.047 0.000 1.056 25 L CA -0.222 54.588 54.840 -0.050 0.000 0.804 25 L CB 1.740 43.781 42.059 -0.030 0.000 1.203 25 L HN 0.095 nan 8.230 nan 0.000 0.440 26 T N -2.630 111.895 114.554 -0.047 0.000 3.040 26 T HA 0.469 4.818 4.350 -0.001 0.000 0.266 26 T C 0.408 175.090 174.700 -0.030 0.000 1.005 26 T CA 0.126 62.202 62.100 -0.040 0.000 0.906 26 T CB 0.634 69.474 68.868 -0.046 0.000 1.082 26 T HN 0.805 nan 8.240 nan 0.000 0.531 27 G N 0.385 109.169 108.800 -0.027 0.000 2.342 27 G HA2 0.407 4.367 3.960 -0.001 0.000 0.297 27 G HA3 0.407 4.367 3.960 -0.001 0.000 0.297 27 G C -2.115 172.776 174.900 -0.016 0.000 1.313 27 G CA -0.855 44.233 45.100 -0.019 0.000 0.830 27 G HN 0.191 nan 8.290 nan 0.000 0.506 28 D N -0.543 119.850 120.400 -0.012 0.000 2.455 28 D HA 0.300 4.939 4.640 -0.001 0.000 0.241 28 D C 1.197 177.493 176.300 -0.007 0.000 1.138 28 D CA 0.185 54.181 54.000 -0.008 0.000 0.877 28 D CB 0.878 41.674 40.800 -0.006 0.000 1.187 28 D HN 0.202 nan 8.370 nan 0.000 0.451 29 Q N 1.849 121.647 119.800 -0.004 0.000 2.356 29 Q HA 0.001 4.341 4.340 -0.001 0.000 0.205 29 Q C 1.719 177.720 176.000 0.002 0.000 0.901 29 Q CA 0.253 56.055 55.803 -0.001 0.000 0.938 29 Q CB 0.258 28.997 28.738 0.002 0.000 1.081 29 Q HN 0.588 nan 8.270 nan 0.000 0.517 30 T N 1.661 116.216 114.554 0.000 0.000 2.624 30 T HA -0.245 4.105 4.350 -0.001 0.000 0.268 30 T C 1.867 176.567 174.700 -0.000 0.000 1.041 30 T CA 2.031 64.131 62.100 0.001 0.000 1.159 30 T CB -0.191 68.677 68.868 -0.001 0.000 0.863 30 T HN 0.438 nan 8.240 nan 0.000 0.434 31 A N 1.297 124.117 122.820 -0.001 0.000 1.902 31 A HA 0.199 4.518 4.320 -0.001 0.000 0.217 31 A C 2.669 180.253 177.584 0.001 0.000 1.181 31 A CA 1.860 53.896 52.037 -0.002 0.000 0.623 31 A CB -1.112 17.886 19.000 -0.003 0.000 0.818 31 A HN 0.539 nan 8.150 nan 0.000 0.443 32 A N -0.850 121.973 122.820 0.004 0.000 1.933 32 A HA -0.009 4.311 4.320 -0.001 0.000 0.218 32 A C 2.082 179.675 177.584 0.015 0.000 1.175 32 A CA 1.671 53.715 52.037 0.011 0.000 0.628 32 A CB -0.505 18.502 19.000 0.012 0.000 0.814 32 A HN 0.450 nan 8.150 nan 0.000 0.444 33 L N -0.279 120.951 121.223 0.011 0.000 2.056 33 L HA -0.073 4.267 4.340 -0.001 0.000 0.207 33 L C 2.578 179.449 176.870 0.001 0.000 1.078 33 L CA 1.543 56.390 54.840 0.011 0.000 0.749 33 L CB -0.473 41.592 42.059 0.010 0.000 0.901 33 L HN 0.313 nan 8.230 nan 0.000 0.433 34 R N -0.507 119.991 120.500 -0.003 0.000 2.096 34 R HA -0.152 4.188 4.340 -0.001 0.000 0.235 34 R C 1.511 177.801 176.300 -0.016 0.000 1.127 34 R CA 1.494 57.587 56.100 -0.011 0.000 0.968 34 R CB -0.517 29.778 30.300 -0.009 0.000 0.861 34 R HN 0.396 nan 8.270 nan 0.000 0.440 35 D N -0.164 120.231 120.400 -0.009 0.000 2.348 35 D HA -0.023 4.616 4.640 -0.001 0.000 0.216 35 D C 1.242 177.531 176.300 -0.019 0.000 0.970 35 D CA 0.822 54.815 54.000 -0.012 0.000 0.889 35 D CB 0.137 40.937 40.800 -0.000 0.000 0.912 35 D HN 0.039 nan 8.370 nan 0.000 0.524 36 S N -0.272 115.420 115.700 -0.014 0.000 2.528 36 S HA 0.130 4.600 4.470 -0.001 0.000 0.219 36 S C 0.936 175.493 174.600 -0.071 0.000 0.985 36 S CA -0.104 58.079 58.200 -0.028 0.000 0.914 36 S CB 0.480 63.688 63.200 0.013 0.000 0.776 36 S HN 0.200 nan 8.310 nan 0.000 0.526 37 L N 2.046 123.231 121.223 -0.063 0.000 2.260 37 L HA 0.512 4.852 4.340 -0.001 0.000 0.289 37 L C 0.067 176.873 176.870 -0.107 0.000 1.057 37 L CA -0.274 54.518 54.840 -0.080 0.000 0.811 37 L CB 1.197 43.223 42.059 -0.055 0.000 1.184 37 L HN 0.015 nan 8.230 nan 0.000 0.429 38 S N 0.885 116.492 115.700 -0.155 0.000 2.546 38 S HA 0.371 4.841 4.470 -0.001 0.000 0.272 38 S C -0.309 174.108 174.600 -0.306 0.000 1.140 38 S CA -0.753 57.335 58.200 -0.186 0.000 0.920 38 S CB 1.542 64.635 63.200 -0.179 0.000 1.083 38 S HN 0.708 nan 8.310 nan 0.000 0.476 39 D N 2.270 122.491 120.400 -0.299 0.000 2.398 39 D HA 0.113 4.753 4.640 -0.001 0.000 0.210 39 D C 0.569 176.642 176.300 -0.378 0.000 1.094 39 D CA -0.189 53.534 54.000 -0.462 0.000 0.839 39 D CB -0.167 40.513 40.800 -0.199 0.000 0.963 39 D HN 0.679 nan 8.370 nan 0.000 0.506 40 K N 0.603 120.873 120.400 -0.216 0.000 2.397 40 K HA 0.189 4.508 4.320 -0.001 0.000 0.265 40 K C -2.423 174.196 176.600 0.031 0.000 0.982 40 K CA -1.088 55.156 56.287 -0.072 0.000 0.931 40 K CB -0.283 32.178 32.500 -0.066 0.000 0.943 40 K HN -0.156 nan 8.250 nan 0.000 0.501 41 P HA 0.035 nan 4.420 nan 0.000 0.271 41 P C -1.247 176.101 177.300 0.079 0.000 1.218 41 P CA -0.226 62.951 63.100 0.127 0.000 0.780 41 P CB 1.066 32.800 31.700 0.057 0.000 0.901 42 A N 2.616 125.485 122.820 0.082 0.000 2.290 42 A HA 0.281 4.601 4.320 -0.001 0.000 0.310 42 A C 1.175 178.746 177.584 -0.022 0.000 1.202 42 A CA -0.378 51.672 52.037 0.021 0.000 0.837 42 A CB 0.322 19.338 19.000 0.027 0.000 1.139 42 A HN 0.584 nan 8.150 nan 0.000 0.509 43 K N 1.701 122.072 120.400 -0.048 0.000 2.211 43 K HA 0.037 4.357 4.320 -0.001 0.000 0.201 43 K C 0.035 176.558 176.600 -0.128 0.000 1.052 43 K CA 0.825 57.079 56.287 -0.056 0.000 0.973 43 K CB 0.039 32.516 32.500 -0.038 0.000 0.766 43 K HN 0.812 nan 8.250 nan 0.000 0.466 44 N N -0.053 118.519 118.700 -0.213 0.000 2.405 44 N HA 0.375 5.114 4.740 -0.001 0.000 0.285 44 N C -1.227 174.105 175.510 -0.296 0.000 1.262 44 N CA -0.540 52.233 53.050 -0.461 0.000 0.773 44 N CB 2.158 40.109 38.487 -0.893 0.000 1.490 44 N HN -0.051 nan 8.380 nan 0.000 0.486 45 I N 1.439 121.822 120.570 -0.313 0.000 2.571 45 I HA 0.405 4.575 4.170 -0.001 0.000 0.289 45 I C -0.900 175.076 176.117 -0.235 0.000 1.115 45 I CA -0.488 60.717 61.300 -0.159 0.000 1.045 45 I CB 2.264 40.263 38.000 -0.001 0.000 1.238 45 I HN 0.288 nan 8.210 nan 0.000 0.424 46 I N 6.904 127.390 120.570 -0.141 0.000 2.382 46 I HA 0.380 4.550 4.170 -0.001 0.000 0.285 46 I C -0.679 175.343 176.117 -0.157 0.000 1.007 46 I CA -0.486 60.735 61.300 -0.132 0.000 1.142 46 I CB 1.850 39.856 38.000 0.011 0.000 1.289 46 I HN 0.335 nan 8.210 nan 0.000 0.453 47 L N 7.117 128.194 121.223 -0.243 0.000 2.265 47 L HA 0.475 4.815 4.340 -0.001 0.000 0.289 47 L C -1.083 175.689 176.870 -0.164 0.000 1.033 47 L CA -0.742 53.986 54.840 -0.185 0.000 0.814 47 L CB 0.989 42.956 42.059 -0.154 0.000 1.203 47 L HN 0.428 nan 8.230 nan 0.000 0.423 48 L N 6.410 127.537 121.223 -0.160 0.000 2.287 48 L HA 0.480 4.819 4.340 -0.001 0.000 0.287 48 L C -0.061 176.699 176.870 -0.183 0.000 1.022 48 L CA -0.389 54.364 54.840 -0.146 0.000 0.814 48 L CB 1.608 43.588 42.059 -0.131 0.000 1.217 48 L HN 0.462 nan 8.230 nan 0.000 0.420 49 I N 2.618 123.093 120.570 -0.158 0.000 2.378 49 I HA 0.376 4.546 4.170 -0.001 0.000 0.291 49 I C 0.728 176.770 176.117 -0.126 0.000 0.992 49 I CA -0.305 60.886 61.300 -0.181 0.000 1.154 49 I CB 1.847 39.763 38.000 -0.140 0.000 1.315 49 I HN 0.585 nan 8.210 nan 0.000 0.448 50 G N 5.421 114.136 108.800 -0.142 0.000 2.428 50 G HA2 0.102 4.062 3.960 -0.001 0.000 0.320 50 G HA3 0.102 4.062 3.960 -0.001 0.000 0.320 50 G C 0.082 174.918 174.900 -0.105 0.000 1.098 50 G CA -0.435 44.593 45.100 -0.119 0.000 0.984 50 G HN 0.605 nan 8.290 nan 0.000 0.444 51 N N 1.754 120.410 118.700 -0.074 0.000 2.434 51 N HA 0.165 4.905 4.740 -0.001 0.000 0.268 51 N C 1.486 176.955 175.510 -0.069 0.000 1.256 51 N CA 1.404 54.403 53.050 -0.085 0.000 0.914 51 N CB 0.730 39.213 38.487 -0.006 0.000 1.088 51 N HN 0.952 nan 8.380 nan 0.000 0.478 52 G N 3.723 112.406 108.800 -0.195 0.000 2.155 52 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.257 52 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.257 52 G C 0.476 175.414 174.900 0.063 0.000 0.983 52 G CA 0.333 45.447 45.100 0.024 0.000 0.676 52 G HN 0.635 nan 8.290 nan 0.000 0.528 53 M N 2.092 121.676 119.600 -0.026 0.000 3.237 53 M HA 0.447 4.927 4.480 -0.001 0.000 0.266 53 M C 1.114 177.412 176.300 -0.003 0.000 1.456 53 M CA 0.493 55.781 55.300 -0.020 0.000 1.593 53 M CB -0.680 31.878 32.600 -0.070 0.000 1.129 53 M HN 0.267 nan 8.290 nan 0.000 0.547 54 G N 1.452 110.280 108.800 0.046 0.000 2.563 54 G HA2 0.093 4.053 3.960 -0.001 0.000 0.283 54 G HA3 0.093 4.053 3.960 -0.001 0.000 0.283 54 G C 0.313 175.246 174.900 0.056 0.000 1.309 54 G CA -0.410 44.728 45.100 0.064 0.000 1.022 54 G HN 0.651 nan 8.290 nan 0.000 0.501 55 D N -0.703 119.736 120.400 0.065 0.000 2.144 55 D HA -0.156 4.483 4.640 -0.001 0.000 0.199 55 D C 2.480 178.816 176.300 0.059 0.000 0.984 55 D CA 1.588 55.623 54.000 0.059 0.000 0.834 55 D CB 0.084 40.920 40.800 0.060 0.000 0.955 55 D HN 0.286 nan 8.370 nan 0.000 0.465 56 S N 0.561 116.296 115.700 0.059 0.000 2.356 56 S HA -0.187 4.282 4.470 -0.001 0.000 0.223 56 S C 1.787 176.417 174.600 0.049 0.000 1.032 56 S CA 1.276 59.504 58.200 0.048 0.000 1.005 56 S CB 0.051 63.275 63.200 0.039 0.000 0.867 56 S HN 0.060 nan 8.310 nan 0.000 0.449 57 E N 1.081 121.312 120.200 0.052 0.000 2.110 57 E HA -0.017 4.333 4.350 -0.001 0.000 0.193 57 E C 1.894 178.537 176.600 0.072 0.000 0.988 57 E CA 1.152 57.580 56.400 0.047 0.000 0.804 57 E CB -0.322 29.398 29.700 0.034 0.000 0.745 57 E HN 0.601 nan 8.360 nan 0.000 0.458 58 I N 0.399 121.015 120.570 0.077 0.000 2.226 58 I HA -0.265 3.905 4.170 -0.001 0.000 0.245 58 I C 2.000 178.232 176.117 0.192 0.000 1.100 58 I CA 1.365 62.747 61.300 0.137 0.000 1.374 58 I CB -0.409 37.653 38.000 0.103 0.000 1.057 58 I HN 0.117 nan 8.210 nan 0.000 0.413 59 T N 0.790 115.413 114.554 0.115 0.000 2.737 59 T HA -0.123 4.227 4.350 -0.001 0.000 0.265 59 T C 2.121 176.874 174.700 0.088 0.000 1.038 59 T CA 1.331 63.482 62.100 0.085 0.000 1.144 59 T CB -0.397 68.505 68.868 0.056 0.000 0.866 59 T HN 0.452 nan 8.240 nan 0.000 0.434 60 A N 1.751 124.626 122.820 0.092 0.000 1.892 60 A HA 0.026 4.346 4.320 -0.001 0.000 0.218 60 A C 2.663 180.346 177.584 0.165 0.000 1.188 60 A CA 2.105 54.203 52.037 0.102 0.000 0.631 60 A CB -1.235 17.807 19.000 0.070 0.000 0.822 60 A HN 0.529 nan 8.150 nan 0.000 0.447 61 A N -0.878 122.066 122.820 0.206 0.000 1.930 61 A HA -0.119 4.201 4.320 -0.001 0.000 0.217 61 A C 2.262 180.035 177.584 0.315 0.000 1.175 61 A CA 1.627 53.858 52.037 0.323 0.000 0.627 61 A CB -0.455 18.758 19.000 0.354 0.000 0.815 61 A HN 0.565 nan 8.150 nan 0.000 0.443 62 R N -0.279 120.276 120.500 0.093 0.000 2.062 62 R HA -0.139 4.201 4.340 -0.001 0.000 0.231 62 R C 1.819 178.021 176.300 -0.164 0.000 1.136 62 R CA 1.571 57.422 56.100 -0.416 0.000 0.948 62 R CB -0.353 29.724 30.300 -0.373 0.000 0.845 62 R HN 0.486 nan 8.270 nan 0.000 0.430 63 N N 0.155 118.842 118.700 -0.022 0.000 2.061 63 N HA -0.246 4.494 4.740 -0.001 0.000 0.193 63 N C 1.507 177.047 175.510 0.049 0.000 1.030 63 N CA 1.612 54.669 53.050 0.012 0.000 0.856 63 N CB -0.664 37.855 38.487 0.054 0.000 1.023 63 N HN 0.333 nan 8.380 nan 0.000 0.424 64 Y N 0.732 121.056 120.300 0.039 0.000 2.153 64 Y HA 0.020 4.570 4.550 -0.000 0.000 0.289 64 Y C 2.219 178.176 175.900 0.095 0.000 1.127 64 Y CA 1.861 60.011 58.100 0.083 0.000 1.131 64 Y CB -0.377 38.176 38.460 0.155 0.000 0.995 64 Y HN 0.071 nan 8.280 nan 0.000 0.505 65 A N -0.681 122.298 122.820 0.265 0.000 2.021 65 A HA 0.034 4.354 4.320 -0.001 0.000 0.216 65 A C 1.674 179.262 177.584 0.007 0.000 1.163 65 A CA 1.381 53.546 52.037 0.214 0.000 0.676 65 A CB -0.109 19.176 19.000 0.475 0.000 0.818 65 A HN 0.510 nan 8.150 nan 0.000 0.453 66 E N -1.293 118.838 120.200 -0.114 0.000 2.572 66 E HA 0.321 4.671 4.350 -0.001 0.000 0.220 66 E C 0.664 177.193 176.600 -0.118 0.000 0.945 66 E CA 0.592 56.905 56.400 -0.146 0.000 1.070 66 E CB 0.629 30.155 29.700 -0.290 0.000 1.090 66 E HN 0.683 nan 8.360 nan 0.000 0.506 67 G N 1.295 110.027 108.800 -0.112 0.000 2.712 67 G HA2 -0.176 3.784 3.960 -0.001 0.000 0.686 67 G HA3 -0.176 3.784 3.960 -0.001 0.000 0.686 67 G C 0.824 175.681 174.900 -0.072 0.000 1.321 67 G CA -0.138 44.913 45.100 -0.082 0.000 0.813 67 G HN 0.200 nan 8.290 nan 0.000 0.599 68 A N 0.222 123.015 122.820 -0.046 0.000 1.948 68 A HA 0.207 4.527 4.320 -0.001 0.000 0.220 68 A C 2.607 180.174 177.584 -0.028 0.000 1.177 68 A CA 2.707 54.725 52.037 -0.031 0.000 0.636 68 A CB -0.510 18.480 19.000 -0.017 0.000 0.815 68 A HN 2.412 nan 8.150 nan 0.000 0.449 69 G N -1.145 107.639 108.800 -0.027 0.000 3.189 69 G HA2 0.424 4.384 3.960 -0.001 0.000 0.225 69 G HA3 0.424 4.384 3.960 -0.001 0.000 0.225 69 G C 0.722 175.617 174.900 -0.008 0.000 1.159 69 G CA 0.581 45.672 45.100 -0.016 0.000 0.763 69 G HN 0.736 nan 8.290 nan 0.000 0.549 70 G N -0.295 108.488 108.800 -0.029 0.000 2.570 70 G HA2 0.426 4.386 3.960 -0.001 0.000 0.276 70 G HA3 0.426 4.386 3.960 -0.001 0.000 0.276 70 G C -1.058 173.879 174.900 0.062 0.000 1.346 70 G CA -0.529 44.559 45.100 -0.019 0.000 1.034 70 G HN 0.287 nan 8.290 nan 0.000 0.512 71 F N -1.016 118.838 119.950 -0.159 0.000 2.630 71 F HA 0.524 5.050 4.527 -0.000 0.000 0.325 71 F C -1.590 174.168 175.800 -0.070 0.000 1.184 71 F CA -1.659 56.277 58.000 -0.107 0.000 1.011 71 F CB 1.220 40.195 39.000 -0.040 0.000 1.268 71 F HN 0.267 nan 8.300 nan 0.000 0.480 72 F N 6.433 126.077 119.950 -0.510 0.000 2.472 72 F HA 0.311 4.838 4.527 -0.000 0.000 0.364 72 F C 1.483 176.783 175.800 -0.834 0.000 1.090 72 F CA -0.407 57.318 58.000 -0.460 0.000 1.188 72 F CB 0.914 39.724 39.000 -0.316 0.000 1.105 72 F HN 0.431 nan 8.300 nan 0.000 0.536 73 K N 2.359 122.602 120.400 -0.261 0.000 2.280 73 K HA -0.087 4.233 4.320 -0.001 0.000 0.202 73 K C 1.792 178.281 176.600 -0.185 0.000 1.047 73 K CA 1.019 57.188 56.287 -0.196 0.000 0.942 73 K CB -0.372 32.133 32.500 0.008 0.000 0.739 73 K HN 0.827 nan 8.250 nan 0.000 0.457 74 G N 0.991 109.684 108.800 -0.178 0.000 2.728 74 G HA2 -0.005 3.955 3.960 -0.001 0.000 0.223 74 G HA3 -0.005 3.955 3.960 -0.001 0.000 0.223 74 G C 1.600 176.390 174.900 -0.183 0.000 1.379 74 G CA -0.185 44.817 45.100 -0.162 0.000 0.870 74 G HN 0.073 nan 8.290 nan 0.000 0.591 75 I N 1.573 122.015 120.570 -0.214 0.000 2.185 75 I HA -0.196 3.973 4.170 -0.001 0.000 0.246 75 I C 1.734 177.782 176.117 -0.115 0.000 1.088 75 I CA 1.486 62.677 61.300 -0.182 0.000 1.347 75 I CB -0.086 37.755 38.000 -0.265 0.000 1.041 75 I HN 0.114 nan 8.210 nan 0.000 0.415 76 D N 0.482 120.779 120.400 -0.172 0.000 2.348 76 D HA 0.085 4.725 4.640 -0.001 0.000 0.211 76 D C 1.973 178.257 176.300 -0.026 0.000 0.998 76 D CA 0.726 54.646 54.000 -0.134 0.000 0.873 76 D CB 0.230 40.872 40.800 -0.264 0.000 0.925 76 D HN 0.307 nan 8.370 nan 0.000 0.524 77 A N 0.273 123.031 122.820 -0.103 0.000 2.206 77 A HA 0.058 4.378 4.320 -0.001 0.000 0.211 77 A C 0.904 178.527 177.584 0.066 0.000 1.158 77 A CA 0.055 52.158 52.037 0.110 0.000 0.761 77 A CB -0.288 18.743 19.000 0.051 0.000 0.801 77 A HN 0.103 nan 8.150 nan 0.000 0.473 78 L N 1.115 122.358 121.223 0.032 0.000 2.361 78 L HA 0.201 4.540 4.340 -0.001 0.000 0.278 78 L C -0.903 176.022 176.870 0.091 0.000 1.113 78 L CA -1.212 53.663 54.840 0.059 0.000 0.849 78 L CB 0.628 42.713 42.059 0.042 0.000 1.155 78 L HN 0.125 nan 8.230 nan 0.000 0.452 79 P HA -0.104 nan 4.420 nan 0.000 0.217 79 P C 0.192 177.535 177.300 0.072 0.000 1.151 79 P CA 0.949 64.110 63.100 0.102 0.000 0.828 79 P CB 0.435 32.211 31.700 0.126 0.000 0.788 80 L N 1.255 122.517 121.223 0.066 0.000 2.275 80 L HA 0.344 4.683 4.340 -0.001 0.000 0.288 80 L C 0.734 177.617 176.870 0.022 0.000 1.046 80 L CA 0.212 55.074 54.840 0.036 0.000 0.805 80 L CB 0.589 42.662 42.059 0.023 0.000 1.193 80 L HN 0.077 nan 8.230 nan 0.000 0.426 81 T N -0.188 114.376 114.554 0.016 0.000 2.896 81 T HA 0.948 5.297 4.350 -0.001 0.000 0.297 81 T C -0.149 174.553 174.700 0.004 0.000 1.108 81 T CA -0.641 61.460 62.100 0.002 0.000 1.004 81 T CB 2.717 71.593 68.868 0.013 0.000 1.159 81 T HN 0.793 nan 8.240 nan 0.000 0.499 82 G N 0.208 109.002 108.800 -0.010 0.000 2.548 82 G HA2 0.577 4.537 3.960 -0.001 0.000 0.301 82 G HA3 0.577 4.537 3.960 -0.001 0.000 0.301 82 G C -2.253 172.655 174.900 0.013 0.000 1.349 82 G CA -0.925 44.182 45.100 0.012 0.000 0.792 82 G HN 0.746 nan 8.290 nan 0.000 0.481 83 Q N -0.521 119.317 119.800 0.064 0.000 2.365 83 Q HA 0.670 5.010 4.340 -0.001 0.000 0.269 83 Q C -1.264 174.876 176.000 0.233 0.000 1.061 83 Q CA -0.783 55.091 55.803 0.119 0.000 0.816 83 Q CB 2.421 31.230 28.738 0.119 0.000 1.325 83 Q HN 0.722 nan 8.270 nan 0.000 0.446 84 Y N -1.761 118.597 120.300 0.097 0.000 2.477 84 Y HA 0.762 5.312 4.550 -0.001 0.000 0.347 84 Y C -0.669 175.314 175.900 0.138 0.000 0.981 84 Y CA -2.027 56.139 58.100 0.110 0.000 1.033 84 Y CB 0.375 38.897 38.460 0.102 0.000 1.245 84 Y HN 0.574 nan 8.280 nan 0.000 0.455 85 T N 0.347 114.944 114.554 0.072 0.000 2.889 85 T HA 0.427 4.776 4.350 -0.001 0.000 0.291 85 T C -0.413 174.120 174.700 -0.279 0.000 0.995 85 T CA -0.112 61.942 62.100 -0.077 0.000 1.092 85 T CB 0.349 69.274 68.868 0.095 0.000 0.954 85 T HN 0.958 nan 8.240 nan 0.000 0.506 86 H N -0.450 118.554 119.070 -0.111 0.000 2.637 86 H HA 0.327 4.882 4.556 -0.001 0.000 0.245 86 H C -0.349 174.909 175.328 -0.117 0.000 1.190 86 H CA -1.233 54.689 56.048 -0.210 0.000 0.934 86 H CB -1.237 28.435 29.762 -0.150 0.000 1.950 86 H HN 0.727 nan 8.280 nan 0.000 0.614 87 Y N 0.352 120.589 120.300 -0.105 0.000 2.550 87 Y HA 0.577 5.127 4.550 -0.001 0.000 0.343 87 Y C 0.382 176.260 175.900 -0.037 0.000 1.245 87 Y CA -0.754 57.321 58.100 -0.042 0.000 1.462 87 Y CB 0.451 38.879 38.460 -0.053 0.000 1.340 87 Y HN 0.314 nan 8.280 nan 0.000 0.604 88 A N 3.366 126.232 122.820 0.077 0.000 2.869 88 A HA 0.860 5.180 4.320 -0.001 0.000 0.244 88 A C -1.018 176.601 177.584 0.057 0.000 1.374 88 A CA -1.098 50.938 52.037 -0.002 0.000 0.913 88 A CB 0.635 19.636 19.000 0.001 0.000 1.589 88 A HN 0.809 nan 8.150 nan 0.000 0.485 89 L N 0.125 121.364 121.223 0.027 0.000 2.354 89 L HA 0.389 4.729 4.340 -0.001 0.000 0.264 89 L C -0.334 176.555 176.870 0.032 0.000 1.008 89 L CA -0.921 53.934 54.840 0.026 0.000 0.819 89 L CB 1.804 43.877 42.059 0.024 0.000 1.339 89 L HN 0.741 nan 8.230 nan 0.000 0.420 90 N N 1.831 120.527 118.700 -0.008 0.000 2.430 90 N HA 0.043 4.782 4.740 -0.001 0.000 0.265 90 N C 0.549 176.045 175.510 -0.023 0.000 1.100 90 N CA 0.118 53.162 53.050 -0.010 0.000 0.961 90 N CB 1.575 40.041 38.487 -0.035 0.000 1.075 90 N HN 0.639 nan 8.380 nan 0.000 0.478 91 K N 3.588 123.960 120.400 -0.047 0.000 2.074 91 K HA -0.149 4.171 4.320 -0.001 0.000 0.209 91 K C 1.142 177.656 176.600 -0.143 0.000 1.048 91 K CA 1.275 57.459 56.287 -0.172 0.000 0.926 91 K CB 0.240 32.461 32.500 -0.465 0.000 0.713 91 K HN 0.391 nan 8.250 nan 0.000 0.444 92 K N -0.209 120.129 120.400 -0.103 0.000 2.031 92 K HA -0.062 4.258 4.320 -0.001 0.000 0.205 92 K C 2.287 178.862 176.600 -0.040 0.000 1.049 92 K CA 1.961 58.207 56.287 -0.069 0.000 0.939 92 K CB -0.506 31.961 32.500 -0.054 0.000 0.717 92 K HN 0.482 nan 8.250 nan 0.000 0.438 93 T N -3.282 111.251 114.554 -0.035 0.000 3.044 93 T HA 0.164 4.514 4.350 -0.001 0.000 0.255 93 T C 1.492 176.181 174.700 -0.018 0.000 1.073 93 T CA 0.920 63.007 62.100 -0.021 0.000 1.125 93 T CB 0.153 69.009 68.868 -0.020 0.000 0.908 93 T HN 0.317 nan 8.240 nan 0.000 0.480 94 G N 1.598 110.380 108.800 -0.030 0.000 2.179 94 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.260 94 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.260 94 G C 0.061 174.950 174.900 -0.019 0.000 0.977 94 G CA 0.373 45.458 45.100 -0.026 0.000 0.641 94 G HN 0.675 nan 8.290 nan 0.000 0.533 95 K N 0.639 121.019 120.400 -0.033 0.000 2.102 95 K HA 0.460 4.780 4.320 -0.001 0.000 0.244 95 K C -2.357 174.181 176.600 -0.103 0.000 1.021 95 K CA -1.809 54.444 56.287 -0.056 0.000 0.913 95 K CB 0.614 33.081 32.500 -0.055 0.000 1.062 95 K HN 0.014 nan 8.250 nan 0.000 0.485 96 P HA -0.001 nan 4.420 nan 0.000 0.272 96 P C -1.165 175.825 177.300 -0.517 0.000 1.223 96 P CA 0.062 62.965 63.100 -0.329 0.000 0.784 96 P CB 0.486 31.820 31.700 -0.611 0.000 0.923 97 D N 1.363 121.542 120.400 -0.369 0.000 2.462 97 D HA 0.141 4.780 4.640 -0.001 0.000 0.245 97 D C 0.160 176.319 176.300 -0.235 0.000 1.122 97 D CA -0.538 53.291 54.000 -0.285 0.000 0.864 97 D CB 0.367 41.123 40.800 -0.072 0.000 1.098 97 D HN 0.227 nan 8.370 nan 0.000 0.541 98 Y N 1.551 121.890 120.300 0.066 0.000 2.384 98 Y HA -0.015 4.535 4.550 -0.000 0.000 0.289 98 Y C 1.046 177.005 175.900 0.100 0.000 1.152 98 Y CA 0.420 58.562 58.100 0.071 0.000 1.258 98 Y CB 0.067 38.538 38.460 0.019 0.000 0.979 98 Y HN 0.154 nan 8.280 nan 0.000 0.549 99 V N 0.387 120.418 119.914 0.195 0.000 2.349 99 V HA 0.204 4.323 4.120 -0.001 0.000 0.284 99 V C 0.272 176.444 176.094 0.129 0.000 1.014 99 V CA -0.995 61.410 62.300 0.175 0.000 0.826 99 V CB 1.219 33.130 31.823 0.147 0.000 1.009 99 V HN 0.066 nan 8.190 nan 0.000 0.431 100 T N 3.386 118.029 114.554 0.147 0.000 2.788 100 T HA 0.305 4.655 4.350 -0.001 0.000 0.287 100 T C -0.158 174.548 174.700 0.011 0.000 1.007 100 T CA -0.331 61.824 62.100 0.091 0.000 1.005 100 T CB 0.907 69.854 68.868 0.132 0.000 1.012 100 T HN 0.934 nan 8.240 nan 0.000 0.530 101 D N 0.285 120.701 120.400 0.026 0.000 2.616 101 D HA 0.352 4.992 4.640 -0.001 0.000 0.260 101 D C 0.947 177.314 176.300 0.112 0.000 1.158 101 D CA -0.589 53.430 54.000 0.032 0.000 1.085 101 D CB 0.584 41.438 40.800 0.090 0.000 1.222 101 D HN 0.418 nan 8.370 nan 0.000 0.626 102 S N -0.670 115.136 115.700 0.177 0.000 2.406 102 S HA 0.031 4.500 4.470 -0.001 0.000 0.228 102 S C 1.901 176.487 174.600 -0.022 0.000 1.020 102 S CA 0.864 59.147 58.200 0.139 0.000 0.965 102 S CB -0.414 62.871 63.200 0.142 0.000 0.798 102 S HN 0.644 nan 8.310 nan 0.000 0.488 103 A N 2.014 124.807 122.820 -0.045 0.000 1.858 103 A HA 0.147 4.466 4.320 -0.001 0.000 0.216 103 A C 2.399 179.853 177.584 -0.217 0.000 1.190 103 A CA 1.641 53.593 52.037 -0.141 0.000 0.617 103 A CB -1.221 17.705 19.000 -0.124 0.000 0.827 103 A HN 0.511 nan 8.150 nan 0.000 0.443 104 A N 0.296 123.010 122.820 -0.178 0.000 1.902 104 A HA -0.093 4.226 4.320 -0.001 0.000 0.217 104 A C 2.519 179.978 177.584 -0.208 0.000 1.181 104 A CA 2.441 54.353 52.037 -0.208 0.000 0.623 104 A CB -0.986 17.925 19.000 -0.148 0.000 0.818 104 A HN 0.926 nan 8.150 nan 0.000 0.443 105 S N 0.328 115.947 115.700 -0.135 0.000 2.355 105 S HA 0.035 4.504 4.470 -0.001 0.000 0.222 105 S C 2.148 176.514 174.600 -0.390 0.000 1.031 105 S CA 1.268 59.417 58.200 -0.085 0.000 0.993 105 S CB -0.816 62.446 63.200 0.103 0.000 0.859 105 S HN 0.903 nan 8.310 nan 0.000 0.453 106 A N 1.729 124.112 122.820 -0.728 0.000 1.933 106 A HA -0.040 4.280 4.320 -0.001 0.000 0.218 106 A C 2.393 179.287 177.584 -1.151 0.000 1.175 106 A CA 2.061 53.137 52.037 -1.602 0.000 0.628 106 A CB -1.619 16.839 19.000 -0.904 0.000 0.814 106 A HN 0.553 nan 8.150 nan 0.000 0.444 107 T N 0.111 114.288 114.554 -0.628 0.000 2.777 107 T HA 0.014 4.364 4.350 -0.001 0.000 0.266 107 T C 2.243 176.693 174.700 -0.416 0.000 1.040 107 T CA 1.438 63.260 62.100 -0.464 0.000 1.141 107 T CB -0.429 68.228 68.868 -0.351 0.000 0.868 107 T HN 0.607 nan 8.240 nan 0.000 0.444 108 A N 1.463 124.080 122.820 -0.339 0.000 1.865 108 A HA -0.140 4.180 4.320 -0.001 0.000 0.217 108 A C 2.150 179.690 177.584 -0.073 0.000 1.191 108 A CA 2.050 53.967 52.037 -0.200 0.000 0.623 108 A CB -1.101 17.824 19.000 -0.125 0.000 0.826 108 A HN 0.869 nan 8.150 nan 0.000 0.444 109 W N 0.808 122.086 121.300 -0.037 0.000 2.658 109 W HA 0.088 4.748 4.660 -0.000 0.000 0.263 109 W C 1.831 178.411 176.519 0.101 0.000 1.274 109 W CA 1.163 58.549 57.345 0.069 0.000 1.343 109 W CB -0.852 28.683 29.460 0.126 0.000 1.106 109 W HN 0.319 nan 8.180 nan 0.000 0.615 110 S N -0.211 115.331 115.700 -0.264 0.000 2.470 110 S HA -0.023 4.447 4.470 -0.001 0.000 0.225 110 S C 1.511 176.026 174.600 -0.141 0.000 1.006 110 S CA 1.117 59.258 58.200 -0.099 0.000 0.934 110 S CB -0.902 62.113 63.200 -0.308 0.000 0.778 110 S HN 0.392 nan 8.310 nan 0.000 0.517 111 T N -4.155 110.105 114.554 -0.490 0.000 2.975 111 T HA 0.546 4.895 4.350 -0.001 0.000 0.261 111 T C 1.509 175.204 174.700 -1.674 0.000 0.984 111 T CA 0.637 62.181 62.100 -0.927 0.000 0.911 111 T CB 0.194 68.766 68.868 -0.493 0.000 1.127 111 T HN 1.121 nan 8.240 nan 0.000 0.514 112 G N 0.767 108.869 108.800 -1.163 0.000 2.157 112 G HA2 -0.169 3.790 3.960 -0.001 0.000 0.248 112 G HA3 -0.169 3.790 3.960 -0.001 0.000 0.248 112 G C 0.037 174.756 174.900 -0.301 0.000 0.979 112 G CA 0.131 44.800 45.100 -0.717 0.000 0.650 112 G HN 1.177 nan 8.290 nan 0.000 0.529 113 V N 0.430 120.109 119.914 -0.392 0.000 2.680 113 V HA 0.730 4.850 4.120 -0.001 0.000 0.309 113 V C -0.043 175.900 176.094 -0.252 0.000 1.052 113 V CA -1.288 60.830 62.300 -0.302 0.000 0.908 113 V CB 1.695 33.219 31.823 -0.498 0.000 1.001 113 V HN 0.164 nan 8.190 nan 0.000 0.431 114 K N 2.870 123.160 120.400 -0.182 0.000 2.258 114 K HA 0.476 4.796 4.320 -0.001 0.000 0.264 114 K C -0.087 176.420 176.600 -0.156 0.000 1.007 114 K CA 0.086 56.268 56.287 -0.174 0.000 0.941 114 K CB 1.443 33.861 32.500 -0.137 0.000 0.966 114 K HN 0.900 nan 8.250 nan 0.000 0.480 115 T N 0.273 114.736 114.554 -0.151 0.000 2.647 115 T HA 0.469 4.819 4.350 -0.001 0.000 0.295 115 T C -1.469 173.183 174.700 -0.080 0.000 1.126 115 T CA -0.709 61.314 62.100 -0.128 0.000 1.040 115 T CB 0.364 69.084 68.868 -0.247 0.000 1.472 115 T HN 0.402 nan 8.240 nan 0.000 0.500 116 Y N 0.721 120.973 120.300 -0.079 0.000 2.335 116 Y HA 0.667 5.217 4.550 -0.001 0.000 0.323 116 Y C 0.421 176.294 175.900 -0.044 0.000 1.224 116 Y CA -1.475 56.590 58.100 -0.058 0.000 1.241 116 Y CB 0.008 38.436 38.460 -0.053 0.000 1.235 116 Y HN 0.342 nan 8.280 nan 0.000 0.492 117 N N 1.384 120.117 118.700 0.055 0.000 2.411 117 N HA 0.261 5.001 4.740 -0.001 0.000 0.261 117 N C 1.040 176.542 175.510 -0.013 0.000 1.248 117 N CA 1.465 54.515 53.050 -0.000 0.000 0.885 117 N CB 0.785 39.306 38.487 0.056 0.000 1.062 117 N HN 1.122 nan 8.380 nan 0.000 0.471 118 G N 0.004 108.743 108.800 -0.102 0.000 2.218 118 G HA2 -0.181 3.779 3.960 -0.001 0.000 0.216 118 G HA3 -0.181 3.779 3.960 -0.001 0.000 0.216 118 G C 0.168 174.953 174.900 -0.190 0.000 0.994 118 G CA 0.094 45.150 45.100 -0.074 0.000 0.637 118 G HN 0.886 nan 8.290 nan 0.000 0.505 119 A N 0.216 122.739 122.820 -0.496 0.000 2.316 119 A HA 0.828 5.148 4.320 -0.001 0.000 0.284 119 A C -0.064 177.319 177.584 -0.334 0.000 1.115 119 A CA -0.057 51.644 52.037 -0.560 0.000 0.812 119 A CB 0.680 18.939 19.000 -1.234 0.000 1.064 119 A HN 0.861 nan 8.150 nan 0.000 0.489 120 L N 1.471 122.561 121.223 -0.223 0.000 2.376 120 L HA 0.530 4.870 4.340 -0.001 0.000 0.275 120 L C 1.085 177.854 176.870 -0.169 0.000 0.987 120 L CA -0.014 54.702 54.840 -0.207 0.000 0.828 120 L CB 1.793 43.748 42.059 -0.173 0.000 1.249 120 L HN 1.215 nan 8.230 nan 0.000 0.409 121 G N 2.862 111.541 108.800 -0.202 0.000 2.258 121 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.274 121 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.274 121 G C -0.107 174.893 174.900 0.166 0.000 1.021 121 G CA 0.632 45.688 45.100 -0.073 0.000 0.798 121 G HN 0.707 nan 8.290 nan 0.000 0.507 122 V N -3.283 116.656 119.914 0.042 0.000 3.049 122 V HA 0.864 4.984 4.120 -0.001 0.000 0.309 122 V C -0.016 176.113 176.094 0.059 0.000 1.148 122 V CA -0.569 61.805 62.300 0.124 0.000 0.990 122 V CB 2.174 34.072 31.823 0.125 0.000 1.039 122 V HN 0.368 nan 8.190 nan 0.000 0.430 123 D N 2.288 122.779 120.400 0.152 0.000 2.507 123 D HA 0.313 4.952 4.640 -0.001 0.000 0.280 123 D C 1.415 177.798 176.300 0.138 0.000 1.219 123 D CA -0.182 53.858 54.000 0.068 0.000 1.085 123 D CB 0.512 41.357 40.800 0.075 0.000 1.134 123 D HN 0.800 nan 8.370 nan 0.000 0.583 124 I N -2.955 117.620 120.570 0.009 0.000 2.756 124 I HA -0.113 4.057 4.170 -0.001 0.000 0.262 124 I C 0.732 176.745 176.117 -0.173 0.000 1.225 124 I CA 0.930 62.209 61.300 -0.035 0.000 1.472 124 I CB -0.582 37.295 38.000 -0.205 0.000 1.094 124 I HN 0.224 nan 8.210 nan 0.000 0.454 125 H N 1.873 121.002 119.070 0.099 0.000 2.529 125 H HA 0.238 4.794 4.556 -0.000 0.000 0.277 125 H C 0.165 175.533 175.328 0.067 0.000 1.004 125 H CA 0.209 56.289 56.048 0.055 0.000 1.167 125 H CB 0.021 29.811 29.762 0.047 0.000 1.445 125 H HN 0.532 nan 8.280 nan 0.000 0.554 126 E N 0.173 120.487 120.200 0.189 0.000 3.070 126 E HA -0.191 4.158 4.350 -0.001 0.000 0.285 126 E C 0.308 176.987 176.600 0.132 0.000 0.972 126 E CA 0.364 56.868 56.400 0.173 0.000 0.915 126 E CB -0.963 28.813 29.700 0.128 0.000 1.466 126 E HN 0.363 nan 8.360 nan 0.000 0.432 127 K N 1.859 122.347 120.400 0.147 0.000 2.234 127 K HA 0.112 4.431 4.320 -0.001 0.000 0.282 127 K C -0.244 176.380 176.600 0.039 0.000 1.039 127 K CA -0.519 55.799 56.287 0.052 0.000 0.928 127 K CB 0.707 33.216 32.500 0.016 0.000 1.039 127 K HN -0.109 nan 8.250 nan 0.000 0.470 128 D N 2.855 123.209 120.400 -0.076 0.000 2.399 128 D HA 0.117 4.757 4.640 -0.001 0.000 0.241 128 D C -0.189 175.980 176.300 -0.219 0.000 1.133 128 D CA 0.477 54.413 54.000 -0.106 0.000 0.890 128 D CB 0.542 41.143 40.800 -0.331 0.000 1.201 128 D HN 0.478 nan 8.370 nan 0.000 0.432 129 H N 0.065 119.099 119.070 -0.060 0.000 2.865 129 H HA 0.272 4.828 4.556 -0.000 0.000 0.362 129 H C -2.356 172.977 175.328 0.008 0.000 1.114 129 H CA -1.558 54.456 56.048 -0.058 0.000 1.208 129 H CB 2.097 31.806 29.762 -0.089 0.000 1.727 129 H HN 0.012 nan 8.280 nan 0.000 0.534 130 P HA -0.062 nan 4.420 nan 0.000 0.265 130 P C 0.232 177.599 177.300 0.111 0.000 1.193 130 P CA 0.269 63.435 63.100 0.110 0.000 0.765 130 P CB 0.586 32.329 31.700 0.072 0.000 0.823 131 T N 0.107 114.729 114.554 0.113 0.000 2.874 131 T HA 0.204 4.553 4.350 -0.001 0.000 0.281 131 T C 1.136 175.877 174.700 0.068 0.000 0.994 131 T CA -0.564 61.562 62.100 0.043 0.000 1.015 131 T CB 0.429 69.273 68.868 -0.040 0.000 1.028 131 T HN 0.175 nan 8.240 nan 0.000 0.523 132 I N 1.020 121.627 120.570 0.062 0.000 2.361 132 I HA -0.022 4.148 4.170 -0.001 0.000 0.251 132 I C 1.979 177.872 176.117 -0.373 0.000 1.133 132 I CA 1.145 62.360 61.300 -0.141 0.000 1.413 132 I CB -0.605 37.241 38.000 -0.256 0.000 1.073 132 I HN 0.789 nan 8.210 nan 0.000 0.424 133 L N -0.008 121.008 121.223 -0.344 0.000 2.044 133 L HA -0.171 4.169 4.340 -0.001 0.000 0.205 133 L C 2.380 179.198 176.870 -0.087 0.000 1.075 133 L CA 1.509 56.194 54.840 -0.258 0.000 0.747 133 L CB -0.486 41.519 42.059 -0.089 0.000 0.903 133 L HN 0.236 nan 8.230 nan 0.000 0.435 134 E N -0.252 119.929 120.200 -0.032 0.000 2.058 134 E HA -0.280 4.070 4.350 -0.001 0.000 0.194 134 E C 2.187 178.789 176.600 0.003 0.000 0.997 134 E CA 1.928 58.337 56.400 0.015 0.000 0.801 134 E CB -0.253 29.482 29.700 0.058 0.000 0.746 134 E HN 0.550 nan 8.360 nan 0.000 0.450 135 M N 0.487 120.082 119.600 -0.010 0.000 2.117 135 M HA -0.151 4.328 4.480 -0.001 0.000 0.262 135 M C 2.509 178.789 176.300 -0.033 0.000 1.065 135 M CA 1.504 56.795 55.300 -0.014 0.000 1.114 135 M CB -0.252 32.340 32.600 -0.014 0.000 1.361 135 M HN 0.136 nan 8.290 nan 0.000 0.408 136 A N 0.297 123.077 122.820 -0.066 0.000 1.930 136 A HA -0.178 4.142 4.320 -0.001 0.000 0.217 136 A C 2.150 179.745 177.584 0.018 0.000 1.175 136 A CA 1.819 53.839 52.037 -0.028 0.000 0.627 136 A CB -0.586 18.394 19.000 -0.033 0.000 0.815 136 A HN 0.449 nan 8.150 nan 0.000 0.443 137 K N -0.259 120.153 120.400 0.020 0.000 2.097 137 K HA -0.046 4.274 4.320 -0.001 0.000 0.205 137 K C 2.090 178.705 176.600 0.026 0.000 1.050 137 K CA 1.133 57.441 56.287 0.036 0.000 0.938 137 K CB -0.297 32.224 32.500 0.036 0.000 0.718 137 K HN 0.362 nan 8.250 nan 0.000 0.442 138 A N 0.936 123.766 122.820 0.018 0.000 1.898 138 A HA -0.045 4.274 4.320 -0.001 0.000 0.216 138 A C 2.209 179.802 177.584 0.015 0.000 1.181 138 A CA 1.678 53.725 52.037 0.016 0.000 0.620 138 A CB -0.692 18.316 19.000 0.013 0.000 0.819 138 A HN 0.432 nan 8.150 nan 0.000 0.442 139 A N -1.915 120.913 122.820 0.013 0.000 2.239 139 A HA 0.387 4.706 4.320 -0.001 0.000 0.209 139 A C 1.766 179.364 177.584 0.022 0.000 1.171 139 A CA 1.328 53.372 52.037 0.013 0.000 0.768 139 A CB -0.945 18.058 19.000 0.005 0.000 0.790 139 A HN 1.911 nan 8.150 nan 0.000 0.478 140 G N -1.747 107.070 108.800 0.028 0.000 2.176 140 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.232 140 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.232 140 G C 0.110 175.041 174.900 0.052 0.000 0.986 140 G CA 0.112 45.233 45.100 0.035 0.000 0.643 140 G HN 0.401 nan 8.290 nan 0.000 0.522 141 L N 0.787 122.049 121.223 0.065 0.000 2.453 141 L HA 0.667 5.007 4.340 -0.001 0.000 0.261 141 L C 1.232 178.176 176.870 0.123 0.000 1.179 141 L CA -0.275 54.627 54.840 0.103 0.000 0.813 141 L CB 0.902 43.033 42.059 0.121 0.000 1.110 141 L HN 0.309 nan 8.230 nan 0.000 0.466 142 A N 0.961 123.881 122.820 0.166 0.000 2.322 142 A HA 0.602 4.922 4.320 -0.001 0.000 0.269 142 A C 0.029 177.740 177.584 0.211 0.000 1.094 142 A CA -0.191 51.934 52.037 0.147 0.000 0.807 142 A CB 0.493 19.565 19.000 0.119 0.000 1.047 142 A HN 0.751 nan 8.150 nan 0.000 0.487 143 T N -1.056 113.595 114.554 0.162 0.000 2.912 143 T HA 0.743 5.093 4.350 -0.001 0.000 0.299 143 T C -0.291 174.497 174.700 0.148 0.000 1.052 143 T CA -0.034 62.203 62.100 0.228 0.000 0.996 143 T CB 1.762 70.753 68.868 0.205 0.000 1.070 143 T HN 1.549 nan 8.240 nan 0.000 0.465 144 G N 1.057 109.959 108.800 0.170 0.000 2.638 144 G HA2 0.579 4.539 3.960 -0.001 0.000 0.302 144 G HA3 0.579 4.539 3.960 -0.001 0.000 0.302 144 G C -1.671 173.297 174.900 0.114 0.000 1.365 144 G CA -0.825 44.320 45.100 0.076 0.000 0.987 144 G HN 0.789 nan 8.290 nan 0.000 0.495 145 N N 0.720 119.474 118.700 0.089 0.000 2.519 145 N HA 0.547 5.287 4.740 -0.001 0.000 0.286 145 N C -1.335 174.211 175.510 0.060 0.000 1.079 145 N CA -0.294 52.816 53.050 0.101 0.000 0.878 145 N CB 2.060 40.613 38.487 0.110 0.000 1.375 145 N HN 0.274 nan 8.380 nan 0.000 0.514 146 V N 1.494 121.435 119.914 0.046 0.000 2.656 146 V HA 0.782 4.902 4.120 -0.001 0.000 0.307 146 V C -0.348 175.767 176.094 0.034 0.000 1.051 146 V CA -0.578 61.742 62.300 0.034 0.000 0.893 146 V CB 1.632 33.458 31.823 0.005 0.000 0.999 146 V HN 0.701 nan 8.190 nan 0.000 0.426 147 S N 1.655 117.380 115.700 0.041 0.000 2.588 147 S HA 0.480 4.950 4.470 -0.001 0.000 0.269 147 S C 0.507 175.131 174.600 0.039 0.000 1.157 147 S CA 0.272 58.493 58.200 0.035 0.000 0.824 147 S CB 2.204 65.429 63.200 0.042 0.000 1.126 147 S HN 0.997 nan 8.310 nan 0.000 0.464 148 T N 0.123 114.691 114.554 0.024 0.000 3.086 148 T HA 0.594 4.944 4.350 -0.001 0.000 0.250 148 T C 0.710 175.434 174.700 0.040 0.000 1.074 148 T CA 0.399 62.514 62.100 0.024 0.000 0.988 148 T CB 0.051 68.915 68.868 -0.007 0.000 0.988 148 T HN 0.811 nan 8.240 nan 0.000 0.530 149 A N 1.374 124.221 122.820 0.044 0.000 2.247 149 A HA 0.590 4.910 4.320 -0.001 0.000 0.313 149 A C -0.074 177.539 177.584 0.050 0.000 1.109 149 A CA -0.907 51.161 52.037 0.052 0.000 0.890 149 A CB 0.471 19.505 19.000 0.056 0.000 1.239 149 A HN 0.506 nan 8.150 nan 0.000 0.506 150 E N 0.007 120.240 120.200 0.055 0.000 2.415 150 E HA 0.048 4.398 4.350 -0.001 0.000 0.263 150 E C 0.236 176.827 176.600 -0.015 0.000 0.995 150 E CA -0.515 55.909 56.400 0.041 0.000 0.915 150 E CB 0.357 30.102 29.700 0.075 0.000 0.951 150 E HN 0.437 nan 8.360 nan 0.000 0.449 151 L N 3.157 124.376 121.223 -0.006 0.000 2.261 151 L HA -0.216 4.124 4.340 -0.001 0.000 0.216 151 L C 1.826 178.620 176.870 -0.126 0.000 1.114 151 L CA 1.768 56.594 54.840 -0.022 0.000 0.777 151 L CB -0.754 41.333 42.059 0.046 0.000 0.910 151 L HN 0.551 nan 8.230 nan 0.000 0.440 152 Q N -1.192 118.440 119.800 -0.279 0.000 2.435 152 Q HA -0.027 4.313 4.340 -0.001 0.000 0.207 152 Q C 0.621 176.249 176.000 -0.620 0.000 0.956 152 Q CA 0.087 55.532 55.803 -0.596 0.000 0.917 152 Q CB -0.168 27.855 28.738 -1.193 0.000 0.997 152 Q HN 0.342 nan 8.270 nan 0.000 0.497 153 D N -0.601 119.600 120.400 -0.332 0.000 2.378 153 D HA 0.116 4.756 4.640 -0.001 0.000 0.238 153 D C 0.981 177.237 176.300 -0.073 0.000 1.180 153 D CA 0.582 54.520 54.000 -0.105 0.000 0.895 153 D CB 0.834 41.648 40.800 0.024 0.000 1.192 153 D HN 0.113 nan 8.370 nan 0.000 0.438 154 A N 2.456 125.269 122.820 -0.012 0.000 1.882 154 A HA -0.307 4.013 4.320 -0.001 0.000 0.220 154 A C 2.144 179.683 177.584 -0.074 0.000 1.253 154 A CA 3.038 55.049 52.037 -0.044 0.000 0.664 154 A CB -1.363 17.629 19.000 -0.013 0.000 0.838 154 A HN 0.736 nan 8.150 nan 0.000 0.460 155 T N 0.444 114.989 114.554 -0.015 0.000 2.607 155 T HA -0.108 4.242 4.350 -0.001 0.000 0.267 155 T C -0.103 174.614 174.700 0.029 0.000 1.049 155 T CA 1.902 64.020 62.100 0.029 0.000 1.162 155 T CB -1.295 67.661 68.868 0.147 0.000 0.863 155 T HN 0.596 nan 8.240 nan 0.000 0.424 156 P HA 0.152 nan 4.420 nan 0.000 0.220 156 P C 1.426 178.706 177.300 -0.033 0.000 1.152 156 P CA 1.079 64.192 63.100 0.023 0.000 0.812 156 P CB -0.136 31.575 31.700 0.019 0.000 0.792 157 A N 1.179 123.947 122.820 -0.087 0.000 1.898 157 A HA -0.033 4.287 4.320 -0.001 0.000 0.216 157 A C 2.511 179.997 177.584 -0.165 0.000 1.181 157 A CA 1.999 53.956 52.037 -0.133 0.000 0.620 157 A CB -1.611 17.289 19.000 -0.166 0.000 0.819 157 A HN 0.196 nan 8.150 nan 0.000 0.442 158 A N -0.301 122.406 122.820 -0.189 0.000 2.042 158 A HA -0.128 4.191 4.320 -0.001 0.000 0.222 158 A C 2.054 179.484 177.584 -0.255 0.000 1.167 158 A CA 1.661 53.537 52.037 -0.268 0.000 0.649 158 A CB -0.610 18.178 19.000 -0.353 0.000 0.809 158 A HN 0.512 nan 8.150 nan 0.000 0.457 159 L N -0.877 120.258 121.223 -0.147 0.000 2.313 159 L HA -0.039 4.301 4.340 -0.001 0.000 0.214 159 L C 1.802 178.607 176.870 -0.107 0.000 1.119 159 L CA 1.070 55.856 54.840 -0.090 0.000 0.809 159 L CB 0.074 42.158 42.059 0.040 0.000 0.933 159 L HN 0.445 nan 8.230 nan 0.000 0.449 160 V N -5.282 114.553 119.914 -0.132 0.000 3.398 160 V HA 0.594 4.714 4.120 -0.001 0.000 0.298 160 V C 0.363 176.362 176.094 -0.159 0.000 1.496 160 V CA -0.090 62.152 62.300 -0.097 0.000 1.044 160 V CB 0.100 31.905 31.823 -0.029 0.000 0.880 160 V HN 0.081 nan 8.190 nan 0.000 0.443 161 A N 0.076 122.713 122.820 -0.306 0.000 2.454 161 A HA 0.869 5.188 4.320 -0.001 0.000 0.302 161 A C -1.074 176.222 177.584 -0.479 0.000 1.079 161 A CA -0.506 51.371 52.037 -0.268 0.000 0.731 161 A CB 1.236 20.142 19.000 -0.156 0.000 1.299 161 A HN 0.512 nan 8.150 nan 0.000 0.413 162 H N 1.282 120.326 119.070 -0.043 0.000 2.991 162 H HA 0.505 5.060 4.556 -0.000 0.000 0.304 162 H C -0.968 174.347 175.328 -0.023 0.000 1.040 162 H CA -0.305 55.721 56.048 -0.037 0.000 1.410 162 H CB 1.232 30.979 29.762 -0.025 0.000 1.529 162 H HN 0.751 nan 8.280 nan 0.000 0.509 163 V N -0.078 119.864 119.914 0.047 0.000 3.049 163 V HA 0.356 4.476 4.120 -0.001 0.000 0.309 163 V C 1.123 177.243 176.094 0.044 0.000 1.148 163 V CA -0.803 61.523 62.300 0.044 0.000 0.990 163 V CB 1.878 33.715 31.823 0.023 0.000 1.039 163 V HN 0.666 nan 8.190 nan 0.000 0.430 164 T N -1.274 113.328 114.554 0.080 0.000 3.055 164 T HA 0.128 4.478 4.350 -0.001 0.000 0.265 164 T C 0.813 175.597 174.700 0.140 0.000 1.111 164 T CA 1.057 63.244 62.100 0.146 0.000 1.118 164 T CB -0.118 68.844 68.868 0.158 0.000 0.909 164 T HN 1.249 nan 8.240 nan 0.000 0.501 165 S N 0.744 116.490 115.700 0.076 0.000 2.575 165 S HA 0.386 4.855 4.470 -0.001 0.000 0.278 165 S C 1.004 175.631 174.600 0.046 0.000 1.139 165 S CA -1.080 57.160 58.200 0.065 0.000 0.954 165 S CB 1.481 64.723 63.200 0.070 0.000 1.054 165 S HN 0.464 nan 8.310 nan 0.000 0.483 166 R N 3.559 124.082 120.500 0.037 0.000 2.200 166 R HA -0.014 4.326 4.340 -0.001 0.000 0.234 166 R C 1.051 177.455 176.300 0.173 0.000 1.127 166 R CA 1.245 57.387 56.100 0.069 0.000 0.989 166 R CB -0.448 29.884 30.300 0.054 0.000 0.869 166 R HN 0.528 nan 8.270 nan 0.000 0.459 167 K N 0.483 120.946 120.400 0.106 0.000 2.515 167 K HA 0.021 4.341 4.320 -0.001 0.000 0.196 167 K C 0.258 176.920 176.600 0.103 0.000 1.038 167 K CA 0.529 56.844 56.287 0.048 0.000 0.967 167 K CB 0.084 32.565 32.500 -0.031 0.000 0.780 167 K HN 0.171 nan 8.250 nan 0.000 0.483 168 c N 2.385 121.072 118.600 0.147 0.000 3.247 168 c HA 0.121 4.690 4.570 -0.001 0.000 0.573 168 c C 1.312 175.515 174.090 0.188 0.000 1.106 168 c CA -0.879 55.523 56.329 0.122 0.000 1.209 168 c CB -2.254 40.294 42.510 0.063 0.000 1.460 168 c HN 0.350 nan 8.230 nan 0.000 0.634 169 Y N 1.759 122.030 120.300 -0.048 0.000 2.089 169 Y HA 0.079 4.629 4.550 -0.001 0.000 0.282 169 Y C 1.918 177.757 175.900 -0.102 0.000 1.139 169 Y CA 1.775 59.834 58.100 -0.069 0.000 1.123 169 Y CB -0.774 37.653 38.460 -0.056 0.000 0.980 169 Y HN 0.520 nan 8.280 nan 0.000 0.493 170 G N -2.869 105.989 108.800 0.097 0.000 3.042 170 G HA2 0.390 4.349 3.960 -0.001 0.000 0.278 170 G HA3 0.390 4.349 3.960 -0.001 0.000 0.278 170 G C -2.144 172.751 174.900 -0.007 0.000 1.371 170 G CA -1.187 43.906 45.100 -0.013 0.000 1.009 170 G HN -0.166 nan 8.290 nan 0.000 0.523 171 P HA -0.216 nan 4.420 nan 0.000 0.213 171 P C 2.471 179.770 177.300 -0.002 0.000 1.176 171 P CA 3.027 66.121 63.100 -0.010 0.000 0.919 171 P CB 0.029 31.724 31.700 -0.010 0.000 0.791 172 S N -0.279 115.419 115.700 -0.003 0.000 2.359 172 S HA -0.259 4.210 4.470 -0.001 0.000 0.223 172 S C 2.161 176.759 174.600 -0.005 0.000 1.039 172 S CA 1.774 59.971 58.200 -0.004 0.000 1.042 172 S CB -1.749 61.447 63.200 -0.007 0.000 0.915 172 S HN 0.173 nan 8.310 nan 0.000 0.439 173 A N 1.558 124.375 122.820 -0.005 0.000 1.933 173 A HA 0.002 4.322 4.320 -0.001 0.000 0.218 173 A C 2.427 180.013 177.584 0.004 0.000 1.175 173 A CA 1.986 54.017 52.037 -0.010 0.000 0.628 173 A CB -1.581 17.407 19.000 -0.019 0.000 0.814 173 A HN 0.616 nan 8.150 nan 0.000 0.444 174 T N 0.138 114.700 114.554 0.013 0.000 2.708 174 T HA -0.112 4.238 4.350 -0.001 0.000 0.266 174 T C 2.201 176.908 174.700 0.011 0.000 1.037 174 T CA 1.651 63.761 62.100 0.017 0.000 1.146 174 T CB -0.370 68.508 68.868 0.016 0.000 0.865 174 T HN 0.483 nan 8.240 nan 0.000 0.435 175 S N 1.613 117.318 115.700 0.007 0.000 2.402 175 S HA -0.182 4.288 4.470 -0.001 0.000 0.233 175 S C 2.056 176.658 174.600 0.003 0.000 1.030 175 S CA 1.643 59.846 58.200 0.005 0.000 1.003 175 S CB -0.303 62.899 63.200 0.003 0.000 0.813 175 S HN 0.856 nan 8.310 nan 0.000 0.477 176 E N 0.149 120.350 120.200 0.001 0.000 2.447 176 E HA 0.162 4.512 4.350 -0.001 0.000 0.204 176 E C 1.468 178.069 176.600 0.001 0.000 0.977 176 E CA 0.118 56.517 56.400 -0.001 0.000 0.950 176 E CB 0.068 29.764 29.700 -0.006 0.000 0.975 176 E HN 0.267 nan 8.360 nan 0.000 0.496 177 K N -0.207 120.196 120.400 0.004 0.000 2.365 177 K HA 0.256 4.576 4.320 -0.001 0.000 0.195 177 K C -0.012 176.600 176.600 0.020 0.000 1.079 177 K CA 0.265 56.558 56.287 0.010 0.000 0.979 177 K CB 1.024 33.528 32.500 0.006 0.000 0.929 177 K HN 0.030 nan 8.250 nan 0.000 0.523 178 c N 2.869 121.483 118.600 0.022 0.000 3.273 178 c HA 0.240 4.810 4.570 -0.001 0.000 0.227 178 c C -1.542 172.561 174.090 0.022 0.000 1.409 178 c CA -1.406 54.941 56.329 0.029 0.000 1.516 178 c CB 0.427 42.959 42.510 0.036 0.000 1.853 178 c HN 0.276 nan 8.230 nan 0.000 0.472 179 P HA -0.134 nan 4.420 nan 0.000 0.216 179 P C 1.605 178.913 177.300 0.014 0.000 1.150 179 P CA 1.957 65.065 63.100 0.012 0.000 0.837 179 P CB 0.207 31.913 31.700 0.008 0.000 0.786 180 G N -0.533 108.278 108.800 0.017 0.000 2.509 180 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.218 180 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.218 180 G C 1.259 176.171 174.900 0.020 0.000 1.124 180 G CA 0.563 45.673 45.100 0.018 0.000 0.776 180 G HN 0.370 nan 8.290 nan 0.000 0.547 181 N N 0.049 118.763 118.700 0.024 0.000 2.322 181 N HA 0.310 5.050 4.740 -0.001 0.000 0.181 181 N C 1.042 176.565 175.510 0.021 0.000 1.088 181 N CA 0.119 53.185 53.050 0.026 0.000 0.885 181 N CB 0.370 38.877 38.487 0.034 0.000 1.013 181 N HN 0.258 nan 8.380 nan 0.000 0.472 182 A N 0.933 123.764 122.820 0.018 0.000 2.566 182 A HA -0.030 4.289 4.320 -0.001 0.000 0.245 182 A C 1.269 178.862 177.584 0.016 0.000 1.056 182 A CA -0.108 51.938 52.037 0.015 0.000 0.757 182 A CB 0.041 19.048 19.000 0.012 0.000 0.979 182 A HN 0.280 nan 8.150 nan 0.000 0.508 183 L N 2.038 123.272 121.223 0.019 0.000 2.042 183 L HA -0.180 4.160 4.340 -0.001 0.000 0.210 183 L C 2.649 179.529 176.870 0.018 0.000 1.076 183 L CA 2.625 57.479 54.840 0.024 0.000 0.749 183 L CB -0.464 41.616 42.059 0.034 0.000 0.893 183 L HN 0.904 nan 8.230 nan 0.000 0.432 184 E N -0.257 119.951 120.200 0.014 0.000 2.472 184 E HA -0.223 4.126 4.350 -0.001 0.000 0.200 184 E C 1.009 177.613 176.600 0.006 0.000 1.046 184 E CA 0.998 57.404 56.400 0.009 0.000 0.871 184 E CB -0.202 29.503 29.700 0.008 0.000 0.806 184 E HN 0.533 nan 8.360 nan 0.000 0.533 185 K N -0.234 120.170 120.400 0.007 0.000 2.478 185 K HA 0.229 4.549 4.320 -0.001 0.000 0.205 185 K C 0.514 177.117 176.600 0.005 0.000 1.033 185 K CA 0.288 56.578 56.287 0.005 0.000 1.091 185 K CB 0.906 33.410 32.500 0.006 0.000 0.844 185 K HN 0.235 nan 8.250 nan 0.000 0.507 186 G N 1.078 109.881 108.800 0.006 0.000 2.159 186 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.256 186 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.256 186 G C 0.430 175.335 174.900 0.008 0.000 0.977 186 G CA -0.055 45.048 45.100 0.005 0.000 0.652 186 G HN 0.491 nan 8.290 nan 0.000 0.531 187 G N -0.815 107.993 108.800 0.012 0.000 2.588 187 G HA2 0.528 4.487 3.960 -0.001 0.000 0.281 187 G HA3 0.528 4.487 3.960 -0.001 0.000 0.281 187 G C 0.880 175.792 174.900 0.020 0.000 1.236 187 G CA 0.142 45.251 45.100 0.015 0.000 0.969 187 G HN 0.312 nan 8.290 nan 0.000 0.504 188 K N -0.325 120.090 120.400 0.024 0.000 2.366 188 K HA 0.265 4.585 4.320 -0.001 0.000 0.198 188 K C 1.138 177.760 176.600 0.036 0.000 1.044 188 K CA 0.766 57.072 56.287 0.032 0.000 0.973 188 K CB 0.018 32.539 32.500 0.035 0.000 0.767 188 K HN 0.903 nan 8.250 nan 0.000 0.475 189 G N 0.950 109.768 108.800 0.029 0.000 2.408 189 G HA2 -0.172 3.788 3.960 -0.001 0.000 0.682 189 G HA3 -0.172 3.788 3.960 -0.001 0.000 0.682 189 G C -0.406 174.498 174.900 0.007 0.000 1.303 189 G CA -0.492 44.620 45.100 0.019 0.000 0.966 189 G HN 0.169 nan 8.290 nan 0.000 0.560 190 S N -0.932 114.761 115.700 -0.011 0.000 2.617 190 S HA 0.529 4.999 4.470 -0.001 0.000 0.259 190 S C 1.841 176.410 174.600 -0.051 0.000 1.301 190 S CA 0.097 58.283 58.200 -0.023 0.000 0.984 190 S CB 0.792 63.970 63.200 -0.036 0.000 0.954 190 S HN 0.885 nan 8.310 nan 0.000 0.572 191 I N 0.777 121.308 120.570 -0.065 0.000 2.163 191 I HA -0.196 3.974 4.170 -0.001 0.000 0.243 191 I C 2.627 178.645 176.117 -0.165 0.000 1.085 191 I CA 1.641 62.872 61.300 -0.114 0.000 1.347 191 I CB -0.977 36.931 38.000 -0.153 0.000 1.044 191 I HN 0.729 nan 8.210 nan 0.000 0.408 192 T N -0.168 114.251 114.554 -0.226 0.000 2.867 192 T HA -0.147 4.203 4.350 -0.001 0.000 0.268 192 T C 1.727 176.250 174.700 -0.295 0.000 1.057 192 T CA 1.153 63.035 62.100 -0.363 0.000 1.136 192 T CB -0.202 68.319 68.868 -0.579 0.000 0.874 192 T HN 0.404 nan 8.240 nan 0.000 0.466 193 E N 1.076 121.161 120.200 -0.192 0.000 2.072 193 E HA -0.110 4.239 4.350 -0.001 0.000 0.191 193 E C 2.517 179.074 176.600 -0.072 0.000 0.985 193 E CA 0.851 57.177 56.400 -0.123 0.000 0.801 193 E CB -0.069 29.595 29.700 -0.060 0.000 0.750 193 E HN 0.553 nan 8.360 nan 0.000 0.452 194 Q N 0.505 120.275 119.800 -0.050 0.000 2.167 194 Q HA -0.118 4.222 4.340 -0.001 0.000 0.202 194 Q C 2.409 178.400 176.000 -0.015 0.000 0.970 194 Q CA 0.707 56.506 55.803 -0.007 0.000 0.855 194 Q CB -0.095 28.651 28.738 0.013 0.000 0.911 194 Q HN 0.310 nan 8.270 nan 0.000 0.438 195 L N 0.451 121.639 121.223 -0.057 0.000 2.017 195 L HA -0.211 4.129 4.340 -0.001 0.000 0.208 195 L C 1.967 178.833 176.870 -0.007 0.000 1.073 195 L CA 1.011 55.829 54.840 -0.037 0.000 0.745 195 L CB -0.155 41.863 42.059 -0.068 0.000 0.894 195 L HN 0.226 nan 8.230 nan 0.000 0.432 196 L N 0.359 121.539 121.223 -0.071 0.000 2.131 196 L HA -0.195 4.144 4.340 -0.001 0.000 0.210 196 L C 2.372 179.282 176.870 0.066 0.000 1.092 196 L CA 1.479 56.272 54.840 -0.078 0.000 0.759 196 L CB -1.820 40.120 42.059 -0.199 0.000 0.903 196 L HN 0.450 nan 8.230 nan 0.000 0.435 197 N N 0.074 118.798 118.700 0.040 0.000 2.171 197 N HA -0.068 4.672 4.740 -0.001 0.000 0.184 197 N C 1.894 177.458 175.510 0.090 0.000 1.021 197 N CA 1.375 54.469 53.050 0.073 0.000 0.854 197 N CB -0.096 38.432 38.487 0.068 0.000 0.994 197 N HN 0.254 nan 8.380 nan 0.000 0.426 198 A N 0.891 123.761 122.820 0.083 0.000 1.978 198 A HA -0.129 4.191 4.320 -0.001 0.000 0.220 198 A C 1.033 178.672 177.584 0.092 0.000 1.170 198 A CA 0.911 52.997 52.037 0.080 0.000 0.636 198 A CB -0.537 18.502 19.000 0.065 0.000 0.810 198 A HN 0.426 nan 8.150 nan 0.000 0.448 199 R N -1.686 118.902 120.500 0.147 0.000 3.188 199 R HA -0.176 4.164 4.340 -0.001 0.000 0.247 199 R C 0.153 176.494 176.300 0.069 0.000 0.918 199 R CA 0.107 56.286 56.100 0.131 0.000 0.629 199 R CB -1.920 28.392 30.300 0.020 0.000 1.087 199 R HN 0.850 nan 8.270 nan 0.000 0.462 200 A N 0.874 123.758 122.820 0.107 0.000 2.406 200 A HA 0.099 4.419 4.320 -0.001 0.000 0.243 200 A C 1.070 178.686 177.584 0.053 0.000 1.082 200 A CA 0.083 52.170 52.037 0.084 0.000 0.786 200 A CB 0.296 19.359 19.000 0.105 0.000 1.029 200 A HN 0.571 nan 8.150 nan 0.000 0.495 201 D N -0.334 120.085 120.400 0.032 0.000 2.144 201 D HA -0.025 4.614 4.640 -0.001 0.000 0.200 201 D C 0.012 176.311 176.300 -0.002 0.000 0.978 201 D CA 1.544 55.540 54.000 -0.007 0.000 0.833 201 D CB 0.048 40.842 40.800 -0.011 0.000 0.961 201 D HN 0.200 nan 8.370 nan 0.000 0.470 202 V N 0.783 120.706 119.914 0.016 0.000 2.525 202 V HA 0.271 4.391 4.120 -0.001 0.000 0.299 202 V C -0.423 175.695 176.094 0.039 0.000 1.034 202 V CA -0.482 61.825 62.300 0.011 0.000 0.863 202 V CB 2.215 34.017 31.823 -0.035 0.000 0.999 202 V HN -0.130 nan 8.190 nan 0.000 0.423 203 T N 6.748 121.328 114.554 0.044 0.000 2.890 203 T HA 0.692 5.042 4.350 -0.001 0.000 0.295 203 T C -0.730 173.974 174.700 0.007 0.000 0.993 203 T CA -0.302 61.822 62.100 0.040 0.000 0.979 203 T CB 0.793 69.693 68.868 0.054 0.000 0.967 203 T HN 0.375 nan 8.240 nan 0.000 0.441 204 L N 2.604 123.850 121.223 0.038 0.000 2.408 204 L HA 0.927 5.267 4.340 -0.001 0.000 0.268 204 L C 0.535 177.474 176.870 0.115 0.000 0.986 204 L CA -0.673 54.224 54.840 0.094 0.000 0.820 204 L CB 2.139 44.330 42.059 0.220 0.000 1.303 204 L HN 0.890 nan 8.230 nan 0.000 0.411 205 G N 1.140 110.016 108.800 0.127 0.000 2.360 205 G HA2 0.453 4.413 3.960 -0.001 0.000 0.276 205 G HA3 0.453 4.413 3.960 -0.001 0.000 0.276 205 G C -1.014 173.942 174.900 0.093 0.000 1.256 205 G CA -0.000 45.180 45.100 0.133 0.000 0.890 205 G HN 0.815 nan 8.290 nan 0.000 0.486 206 G N -2.108 106.732 108.800 0.068 0.000 2.702 206 G HA2 0.654 4.613 3.960 -0.001 0.000 0.254 206 G HA3 0.654 4.613 3.960 -0.001 0.000 0.254 206 G C 0.978 175.898 174.900 0.033 0.000 1.380 206 G CA 0.459 45.589 45.100 0.050 0.000 1.042 206 G HN 2.374 nan 8.290 nan 0.000 0.557 207 G N -2.046 106.790 108.800 0.059 0.000 2.248 207 G HA2 0.177 4.137 3.960 -0.001 0.000 0.252 207 G HA3 0.177 4.137 3.960 -0.001 0.000 0.252 207 G C 0.961 175.961 174.900 0.166 0.000 1.085 207 G CA 0.859 46.024 45.100 0.107 0.000 0.845 207 G HN 1.580 nan 8.290 nan 0.000 0.494 208 A N -0.251 122.612 122.820 0.072 0.000 2.066 208 A HA 0.176 4.496 4.320 -0.001 0.000 0.218 208 A C 2.150 179.829 177.584 0.159 0.000 1.157 208 A CA 2.185 54.248 52.037 0.044 0.000 0.670 208 A CB -0.234 18.723 19.000 -0.071 0.000 0.804 208 A HN 0.680 nan 8.150 nan 0.000 0.453 209 K N -0.305 120.172 120.400 0.129 0.000 2.020 209 K HA -0.193 4.127 4.320 -0.001 0.000 0.212 209 K C 1.794 178.467 176.600 0.121 0.000 1.050 209 K CA 2.114 58.466 56.287 0.109 0.000 0.929 209 K CB -0.462 32.092 32.500 0.091 0.000 0.714 209 K HN 0.396 nan 8.250 nan 0.000 0.443 210 T N 0.580 115.215 114.554 0.133 0.000 2.929 210 T HA -0.088 4.261 4.350 -0.001 0.000 0.271 210 T C 1.286 175.963 174.700 -0.038 0.000 1.085 210 T CA 1.027 63.154 62.100 0.044 0.000 1.125 210 T CB -0.249 68.628 68.868 0.016 0.000 0.874 210 T HN 0.184 nan 8.240 nan 0.000 0.494 211 F N 1.261 121.187 119.950 -0.040 0.000 2.641 211 F HA 0.172 4.699 4.527 -0.001 0.000 0.298 211 F C 2.260 178.030 175.800 -0.050 0.000 1.146 211 F CA 0.176 58.135 58.000 -0.069 0.000 1.464 211 F CB -0.270 38.669 39.000 -0.102 0.000 1.101 211 F HN 0.149 nan 8.300 nan 0.000 0.585 212 A N -0.972 121.916 122.820 0.113 0.000 2.178 212 A HA 0.041 4.360 4.320 -0.001 0.000 0.211 212 A C 1.024 178.627 177.584 0.031 0.000 1.157 212 A CA -0.019 52.057 52.037 0.064 0.000 0.780 212 A CB -0.369 18.664 19.000 0.054 0.000 0.828 212 A HN 0.234 nan 8.150 nan 0.000 0.476 213 E N 0.853 121.059 120.200 0.010 0.000 2.392 213 E HA 0.289 4.639 4.350 -0.001 0.000 0.259 213 E C -0.096 176.502 176.600 -0.003 0.000 1.108 213 E CA 0.325 56.723 56.400 -0.003 0.000 0.916 213 E CB 0.578 30.265 29.700 -0.022 0.000 0.989 213 E HN 0.430 nan 8.360 nan 0.000 0.432 214 T N -1.539 113.018 114.554 0.005 0.000 2.859 214 T HA 0.581 4.930 4.350 -0.001 0.000 0.281 214 T C -0.094 174.618 174.700 0.020 0.000 1.005 214 T CA -1.117 60.994 62.100 0.018 0.000 1.025 214 T CB 1.614 70.496 68.868 0.025 0.000 0.977 214 T HN 0.473 nan 8.240 nan 0.000 0.458 215 A N 2.440 125.285 122.820 0.041 0.000 2.488 215 A HA 0.435 4.754 4.320 -0.001 0.000 0.249 215 A C 1.616 179.228 177.584 0.046 0.000 1.083 215 A CA -0.003 52.067 52.037 0.054 0.000 0.768 215 A CB -0.218 18.851 19.000 0.115 0.000 1.017 215 A HN 1.135 nan 8.150 nan 0.000 0.496 216 T N -0.288 114.287 114.554 0.034 0.000 3.043 216 T HA 0.454 4.804 4.350 -0.001 0.000 0.263 216 T C 0.699 175.414 174.700 0.024 0.000 1.094 216 T CA 1.063 63.178 62.100 0.024 0.000 1.127 216 T CB -0.202 68.675 68.868 0.016 0.000 0.905 216 T HN 1.708 nan 8.240 nan 0.000 0.490 217 A N -0.649 122.192 122.820 0.034 0.000 2.524 217 A HA 0.797 5.117 4.320 -0.001 0.000 0.303 217 A C 0.410 178.015 177.584 0.035 0.000 1.195 217 A CA -0.248 51.802 52.037 0.023 0.000 0.651 217 A CB 0.575 19.584 19.000 0.014 0.000 1.323 217 A HN 1.537 nan 8.150 nan 0.000 0.479 218 G N -0.826 107.976 108.800 0.003 0.000 2.760 218 G HA2 -0.062 3.897 3.960 -0.001 0.000 0.246 218 G HA3 -0.062 3.897 3.960 -0.001 0.000 0.246 218 G C 0.532 175.365 174.900 -0.113 0.000 1.359 218 G CA 0.847 45.936 45.100 -0.019 0.000 0.861 218 G HN 1.379 nan 8.290 nan 0.000 0.541 219 E N -0.924 119.093 120.200 -0.306 0.000 2.118 219 E HA -0.101 4.248 4.350 -0.001 0.000 0.195 219 E C 1.131 177.330 176.600 -0.668 0.000 0.992 219 E CA 1.769 57.769 56.400 -0.666 0.000 0.804 219 E CB -0.072 28.844 29.700 -1.307 0.000 0.741 219 E HN 0.542 nan 8.360 nan 0.000 0.458 220 W N 2.038 123.343 121.300 0.008 0.000 3.151 220 W HA 0.192 4.851 4.660 -0.000 0.000 0.424 220 W C 0.247 176.768 176.519 0.003 0.000 1.012 220 W CA -0.647 56.703 57.345 0.008 0.000 2.018 220 W CB -0.526 28.942 29.460 0.012 0.000 1.087 220 W HN 0.178 nan 8.180 nan 0.000 0.740 221 Q N 0.349 120.209 119.800 0.101 0.000 2.333 221 Q HA 0.230 4.570 4.340 -0.001 0.000 0.299 221 Q C 1.457 177.499 176.000 0.070 0.000 1.067 221 Q CA 2.189 58.035 55.803 0.071 0.000 0.943 221 Q CB 0.600 29.351 28.738 0.021 0.000 1.233 221 Q HN 0.463 nan 8.270 nan 0.000 0.401 222 G N 3.131 111.969 108.800 0.062 0.000 2.320 222 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.242 222 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.242 222 G C -0.152 174.786 174.900 0.064 0.000 1.033 222 G CA 0.354 45.486 45.100 0.052 0.000 0.620 222 G HN 0.579 nan 8.290 nan 0.000 0.517 223 K N 1.827 122.286 120.400 0.098 0.000 2.118 223 K HA 0.521 4.841 4.320 -0.001 0.000 0.264 223 K C 0.985 177.628 176.600 0.072 0.000 1.000 223 K CA 0.189 56.535 56.287 0.098 0.000 0.929 223 K CB 0.928 33.521 32.500 0.155 0.000 1.021 223 K HN 0.386 nan 8.250 nan 0.000 0.463 224 T N -1.046 113.538 114.554 0.050 0.000 2.860 224 T HA 0.120 4.470 4.350 -0.001 0.000 0.299 224 T C 1.552 176.264 174.700 0.019 0.000 1.045 224 T CA -0.562 61.557 62.100 0.033 0.000 1.071 224 T CB 0.393 69.283 68.868 0.036 0.000 0.985 224 T HN 0.456 nan 8.240 nan 0.000 0.537 225 L N 0.032 121.253 121.223 -0.004 0.000 2.191 225 L HA -0.038 4.302 4.340 -0.001 0.000 0.212 225 L C 3.137 180.041 176.870 0.058 0.000 1.103 225 L CA 1.155 55.967 54.840 -0.047 0.000 0.769 225 L CB -0.610 41.326 42.059 -0.205 0.000 0.908 225 L HN 0.764 nan 8.230 nan 0.000 0.438 226 R N 0.641 121.211 120.500 0.118 0.000 2.066 226 R HA -0.168 4.172 4.340 -0.001 0.000 0.232 226 R C 2.157 178.454 176.300 -0.006 0.000 1.131 226 R CA 1.544 57.692 56.100 0.080 0.000 0.955 226 R CB -0.025 30.302 30.300 0.045 0.000 0.851 226 R HN 0.400 nan 8.270 nan 0.000 0.432 227 E N 0.080 120.280 120.200 0.000 0.000 2.077 227 E HA -0.281 4.069 4.350 -0.001 0.000 0.193 227 E C 2.052 178.623 176.600 -0.050 0.000 0.989 227 E CA 1.323 57.722 56.400 -0.002 0.000 0.800 227 E CB -0.076 29.645 29.700 0.035 0.000 0.746 227 E HN 0.442 nan 8.360 nan 0.000 0.452 228 Q N 0.710 120.438 119.800 -0.119 0.000 2.050 228 Q HA -0.200 4.140 4.340 -0.001 0.000 0.202 228 Q C 2.188 177.982 176.000 -0.343 0.000 0.980 228 Q CA 1.507 57.083 55.803 -0.378 0.000 0.840 228 Q CB -0.148 28.313 28.738 -0.461 0.000 0.898 228 Q HN 0.237 nan 8.270 nan 0.000 0.424 229 A N 0.746 123.436 122.820 -0.217 0.000 1.883 229 A HA -0.284 4.035 4.320 -0.001 0.000 0.217 229 A C 1.979 179.560 177.584 -0.004 0.000 1.186 229 A CA 1.876 53.794 52.037 -0.198 0.000 0.624 229 A CB -0.710 18.119 19.000 -0.284 0.000 0.822 229 A HN 0.585 nan 8.150 nan 0.000 0.444 230 Q N -0.861 118.923 119.800 -0.027 0.000 2.084 230 Q HA -0.102 4.237 4.340 -0.001 0.000 0.202 230 Q C 2.385 178.403 176.000 0.030 0.000 0.978 230 Q CA 1.421 57.233 55.803 0.015 0.000 0.844 230 Q CB -0.388 28.350 28.738 0.000 0.000 0.898 230 Q HN 0.691 nan 8.270 nan 0.000 0.426 231 A N 1.095 123.920 122.820 0.007 0.000 2.015 231 A HA -0.130 4.190 4.320 -0.001 0.000 0.219 231 A C 1.645 179.266 177.584 0.062 0.000 1.163 231 A CA 0.935 53.005 52.037 0.056 0.000 0.646 231 A CB -0.180 18.890 19.000 0.116 0.000 0.806 231 A HN 0.186 nan 8.150 nan 0.000 0.448 232 R N -1.170 119.332 120.500 0.003 0.000 2.356 232 R HA 0.258 4.598 4.340 -0.001 0.000 0.234 232 R C 1.038 177.358 176.300 0.033 0.000 0.929 232 R CA 0.445 56.565 56.100 0.033 0.000 1.084 232 R CB -0.074 30.203 30.300 -0.038 0.000 1.105 232 R HN 0.608 nan 8.270 nan 0.000 0.515 233 G N 0.463 109.287 108.800 0.040 0.000 2.143 233 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.249 233 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.249 233 G C -0.254 174.613 174.900 -0.056 0.000 0.981 233 G CA -0.272 44.817 45.100 -0.019 0.000 0.665 233 G HN 0.318 nan 8.290 nan 0.000 0.528 234 Y N 0.987 121.251 120.300 -0.060 0.000 2.359 234 Y HA 0.402 4.952 4.550 -0.001 0.000 0.330 234 Y C 1.348 177.206 175.900 -0.070 0.000 1.143 234 Y CA 0.149 58.209 58.100 -0.067 0.000 1.318 234 Y CB 0.703 39.112 38.460 -0.084 0.000 1.234 234 Y HN 0.265 nan 8.280 nan 0.000 0.522 235 Q N 3.436 123.280 119.800 0.072 0.000 2.337 235 Q HA 0.257 4.596 4.340 -0.001 0.000 0.255 235 Q C -1.275 174.724 176.000 -0.001 0.000 0.997 235 Q CA -0.632 55.182 55.803 0.018 0.000 0.925 235 Q CB 0.765 29.499 28.738 -0.006 0.000 1.212 235 Q HN 0.401 nan 8.270 nan 0.000 0.436 236 L N 3.616 124.816 121.223 -0.038 0.000 2.276 236 L HA 0.347 4.686 4.340 -0.001 0.000 0.286 236 L C -0.564 176.234 176.870 -0.119 0.000 1.061 236 L CA -0.138 54.634 54.840 -0.114 0.000 0.807 236 L CB 1.567 43.544 42.059 -0.136 0.000 1.177 236 L HN 0.364 nan 8.230 nan 0.000 0.429 237 V N 2.337 122.141 119.914 -0.182 0.000 2.680 237 V HA 0.525 4.645 4.120 -0.001 0.000 0.309 237 V C 0.251 176.177 176.094 -0.281 0.000 1.052 237 V CA -0.154 62.058 62.300 -0.147 0.000 0.908 237 V CB 2.092 33.874 31.823 -0.068 0.000 1.001 237 V HN 0.870 nan 8.190 nan 0.000 0.431 238 S N 0.573 116.202 115.700 -0.118 0.000 2.847 238 S HA 0.372 4.841 4.470 -0.001 0.000 0.254 238 S C -0.313 174.409 174.600 0.203 0.000 1.039 238 S CA -0.165 57.972 58.200 -0.105 0.000 1.113 238 S CB -0.026 63.120 63.200 -0.091 0.000 1.092 238 S HN 0.930 nan 8.310 nan 0.000 0.620 239 D N -0.851 119.756 120.400 0.345 0.000 2.639 239 D HA 0.687 5.327 4.640 -0.001 0.000 0.271 239 D C 0.857 177.277 176.300 0.201 0.000 1.254 239 D CA -0.403 53.773 54.000 0.293 0.000 0.810 239 D CB 0.712 41.584 40.800 0.119 0.000 1.351 239 D HN -0.037 nan 8.370 nan 0.000 0.427 240 A N 0.365 123.182 122.820 -0.005 0.000 1.908 240 A HA 0.103 4.423 4.320 -0.001 0.000 0.218 240 A C 2.194 179.771 177.584 -0.012 0.000 1.181 240 A CA 2.569 54.557 52.037 -0.082 0.000 0.627 240 A CB -1.400 17.528 19.000 -0.121 0.000 0.818 240 A HN 0.781 nan 8.150 nan 0.000 0.445 241 A N -0.235 122.590 122.820 0.009 0.000 1.865 241 A HA -0.104 4.216 4.320 -0.001 0.000 0.217 241 A C 2.461 180.061 177.584 0.025 0.000 1.191 241 A CA 2.245 54.288 52.037 0.011 0.000 0.623 241 A CB -1.018 17.988 19.000 0.011 0.000 0.826 241 A HN 0.519 nan 8.150 nan 0.000 0.444 242 S N -0.292 115.437 115.700 0.048 0.000 2.368 242 S HA -0.157 4.313 4.470 -0.001 0.000 0.225 242 S C 1.850 176.486 174.600 0.060 0.000 1.030 242 S CA 1.410 59.639 58.200 0.048 0.000 0.999 242 S CB -0.552 62.680 63.200 0.054 0.000 0.844 242 S HN 0.446 nan 8.310 nan 0.000 0.459 243 L N 2.975 124.262 121.223 0.108 0.000 1.989 243 L HA -0.122 4.217 4.340 -0.001 0.000 0.211 243 L C 1.701 178.593 176.870 0.036 0.000 1.071 243 L CA 1.774 56.680 54.840 0.110 0.000 0.749 243 L CB -0.912 41.231 42.059 0.141 0.000 0.890 243 L HN 0.147 nan 8.230 nan 0.000 0.431 244 N N -0.791 117.916 118.700 0.010 0.000 2.289 244 N HA -0.125 4.615 4.740 -0.001 0.000 0.184 244 N C 1.800 177.307 175.510 -0.004 0.000 1.016 244 N CA 1.351 54.397 53.050 -0.008 0.000 0.872 244 N CB -0.279 38.198 38.487 -0.016 0.000 0.973 244 N HN 0.379 nan 8.380 nan 0.000 0.433 245 S N 0.062 115.764 115.700 0.004 0.000 2.453 245 S HA 0.035 4.505 4.470 -0.001 0.000 0.231 245 S C 0.853 175.452 174.600 -0.002 0.000 1.005 245 S CA -0.015 58.185 58.200 0.001 0.000 0.949 245 S CB 0.216 63.419 63.200 0.005 0.000 0.774 245 S HN 0.022 nan 8.310 nan 0.000 0.510 246 V N 3.583 123.497 119.914 -0.001 0.000 2.540 246 V HA 0.023 4.143 4.120 -0.001 0.000 0.297 246 V C 1.602 177.687 176.094 -0.015 0.000 1.024 246 V CA 0.754 63.050 62.300 -0.007 0.000 1.105 246 V CB 0.629 32.449 31.823 -0.005 0.000 0.938 246 V HN 0.570 nan 8.190 nan 0.000 0.482 247 T N 1.346 115.891 114.554 -0.016 0.000 3.039 247 T HA 0.167 4.517 4.350 -0.001 0.000 0.250 247 T C 0.362 175.048 174.700 -0.023 0.000 1.052 247 T CA 0.271 62.361 62.100 -0.018 0.000 1.125 247 T CB 0.138 68.998 68.868 -0.013 0.000 0.908 247 T HN 0.820 nan 8.240 nan 0.000 0.473 248 E N 0.164 120.349 120.200 -0.025 0.000 2.390 248 E HA 0.687 5.036 4.350 -0.001 0.000 0.277 248 E C -1.830 174.748 176.600 -0.036 0.000 0.939 248 E CA -1.661 54.721 56.400 -0.030 0.000 0.769 248 E CB 2.029 31.715 29.700 -0.024 0.000 1.251 248 E HN 0.203 nan 8.360 nan 0.000 0.450 249 A N 2.387 125.181 122.820 -0.044 0.000 2.402 249 A HA 0.680 4.999 4.320 -0.001 0.000 0.291 249 A C -1.360 176.195 177.584 -0.050 0.000 1.051 249 A CA -0.660 51.348 52.037 -0.049 0.000 0.716 249 A CB 0.756 19.726 19.000 -0.051 0.000 1.223 249 A HN 0.799 nan 8.150 nan 0.000 0.425 250 N N 0.775 119.441 118.700 -0.057 0.000 3.243 250 N HA 0.267 5.007 4.740 -0.001 0.000 0.280 250 N C 0.292 175.757 175.510 -0.076 0.000 1.545 250 N CA -0.713 52.307 53.050 -0.051 0.000 0.854 250 N CB 0.333 38.799 38.487 -0.035 0.000 1.612 250 N HN 0.169 nan 8.380 nan 0.000 0.577 251 Q N -0.441 119.322 119.800 -0.061 0.000 2.226 251 Q HA -0.107 4.232 4.340 -0.001 0.000 0.204 251 Q C 1.089 177.029 176.000 -0.100 0.000 0.975 251 Q CA 1.790 57.546 55.803 -0.079 0.000 0.866 251 Q CB -0.334 28.378 28.738 -0.043 0.000 0.915 251 Q HN 0.629 nan 8.270 nan 0.000 0.440 252 Q N 0.795 120.550 119.800 -0.075 0.000 2.083 252 Q HA -0.080 4.259 4.340 -0.001 0.000 0.198 252 Q C 0.283 176.224 176.000 -0.099 0.000 0.969 252 Q CA 1.234 56.996 55.803 -0.069 0.000 0.838 252 Q CB 0.148 28.860 28.738 -0.042 0.000 0.900 252 Q HN 0.328 nan 8.270 nan 0.000 0.436 253 K N -0.379 119.956 120.400 -0.108 0.000 2.814 253 K HA 0.376 4.696 4.320 -0.001 0.000 0.205 253 K C -2.888 173.627 176.600 -0.142 0.000 1.093 253 K CA -1.693 54.520 56.287 -0.122 0.000 1.035 253 K CB 1.615 34.073 32.500 -0.069 0.000 1.220 253 K HN -0.147 nan 8.250 nan 0.000 0.576 254 P HA 0.003 nan 4.420 nan 0.000 0.271 254 P C -0.670 176.585 177.300 -0.075 0.000 1.218 254 P CA -0.635 62.332 63.100 -0.221 0.000 0.780 254 P CB 0.934 32.348 31.700 -0.476 0.000 0.901 255 L N 4.103 125.326 121.223 -0.001 0.000 2.275 255 L HA 0.438 4.778 4.340 -0.001 0.000 0.288 255 L C -0.862 176.053 176.870 0.075 0.000 1.046 255 L CA -0.558 54.301 54.840 0.031 0.000 0.805 255 L CB 0.363 42.422 42.059 -0.001 0.000 1.193 255 L HN 0.190 nan 8.230 nan 0.000 0.426 256 L N 5.454 126.699 121.223 0.037 0.000 2.377 256 L HA 0.752 5.091 4.340 -0.001 0.000 0.270 256 L C -0.149 176.563 176.870 -0.264 0.000 0.991 256 L CA -0.062 54.726 54.840 -0.087 0.000 0.851 256 L CB 1.330 43.303 42.059 -0.144 0.000 1.218 256 L HN 0.678 nan 8.230 nan 0.000 0.420 257 G N 5.942 114.532 108.800 -0.350 0.000 2.415 257 G HA2 0.549 4.509 3.960 -0.001 0.000 0.317 257 G HA3 0.549 4.509 3.960 -0.001 0.000 0.317 257 G C -0.956 173.368 174.900 -0.961 0.000 1.152 257 G CA -0.426 44.215 45.100 -0.764 0.000 0.956 257 G HN 0.530 nan 8.290 nan 0.000 0.458 258 L N 3.214 123.902 121.223 -0.891 0.000 2.297 258 L HA 0.322 4.662 4.340 -0.001 0.000 0.277 258 L C 0.083 176.633 176.870 -0.534 0.000 1.040 258 L CA -0.686 53.784 54.840 -0.616 0.000 0.867 258 L CB 0.727 42.471 42.059 -0.524 0.000 1.244 258 L HN 0.518 nan 8.230 nan 0.000 0.433 259 F N 1.529 121.432 119.950 -0.079 0.000 2.797 259 F HA 0.422 4.949 4.527 -0.000 0.000 0.302 259 F C 1.162 176.940 175.800 -0.036 0.000 1.130 259 F CA -0.209 57.759 58.000 -0.053 0.000 1.387 259 F CB 0.161 39.134 39.000 -0.045 0.000 1.107 259 F HN 0.461 nan 8.300 nan 0.000 0.577 260 A N -0.766 122.102 122.820 0.080 0.000 2.597 260 A HA 0.394 4.714 4.320 -0.001 0.000 0.292 260 A C 0.081 177.684 177.584 0.033 0.000 1.057 260 A CA -0.673 51.400 52.037 0.061 0.000 0.674 260 A CB 0.367 19.413 19.000 0.077 0.000 1.278 260 A HN -0.076 nan 8.150 nan 0.000 0.416 261 D N 0.364 120.786 120.400 0.036 0.000 2.117 261 D HA 0.064 4.703 4.640 -0.001 0.000 0.197 261 D C 1.340 177.678 176.300 0.063 0.000 0.987 261 D CA 2.419 56.444 54.000 0.042 0.000 0.829 261 D CB 0.133 40.957 40.800 0.039 0.000 0.961 261 D HN 0.722 nan 8.370 nan 0.000 0.460 262 G N -0.241 108.597 108.800 0.064 0.000 3.356 262 G HA2 0.153 4.113 3.960 -0.001 0.000 0.178 262 G HA3 0.153 4.113 3.960 -0.001 0.000 0.178 262 G C -0.078 174.865 174.900 0.073 0.000 1.175 262 G CA -0.413 44.734 45.100 0.079 0.000 0.840 262 G HN -0.031 nan 8.290 nan 0.000 0.658 263 N N 0.812 119.554 118.700 0.070 0.000 2.492 263 N HA 0.197 4.937 4.740 -0.001 0.000 0.260 263 N C 0.254 175.796 175.510 0.053 0.000 1.215 263 N CA 0.159 53.246 53.050 0.062 0.000 0.923 263 N CB 0.823 39.346 38.487 0.060 0.000 1.092 263 N HN 0.279 nan 8.380 nan 0.000 0.448 264 M N 2.428 122.059 119.600 0.052 0.000 2.245 264 M HA 0.120 4.600 4.480 -0.001 0.000 0.330 264 M C -1.651 174.665 176.300 0.026 0.000 1.098 264 M CA -1.030 54.297 55.300 0.045 0.000 1.172 264 M CB 0.136 32.760 32.600 0.041 0.000 1.467 264 M HN 0.301 nan 8.290 nan 0.000 0.454 265 P HA 0.050 nan 4.420 nan 0.000 0.266 265 P C -0.760 176.544 177.300 0.006 0.000 1.195 265 P CA -0.184 62.927 63.100 0.018 0.000 0.768 265 P CB 0.333 32.045 31.700 0.019 0.000 0.838 266 V N 4.178 124.099 119.914 0.010 0.000 2.811 266 V HA 0.054 4.174 4.120 -0.001 0.000 0.302 266 V C 2.358 178.459 176.094 0.011 0.000 1.063 266 V CA 0.039 62.338 62.300 -0.002 0.000 1.088 266 V CB 0.480 32.310 31.823 0.010 0.000 0.982 266 V HN 0.654 nan 8.190 nan 0.000 0.485 267 R N 2.024 122.502 120.500 -0.036 0.000 2.073 267 R HA -0.044 4.296 4.340 -0.001 0.000 0.229 267 R C -0.192 176.258 176.300 0.249 0.000 1.120 267 R CA 1.088 57.185 56.100 -0.006 0.000 0.967 267 R CB 0.188 30.349 30.300 -0.232 0.000 0.862 267 R HN 0.624 nan 8.270 nan 0.000 0.436 268 W N 0.412 121.706 121.300 -0.011 0.000 2.706 268 W HA 0.475 5.134 4.660 -0.001 0.000 0.346 268 W C -0.746 175.762 176.519 -0.019 0.000 1.071 268 W CA -0.922 56.416 57.345 -0.012 0.000 1.206 268 W CB 0.717 30.165 29.460 -0.021 0.000 1.413 268 W HN -0.077 nan 8.180 nan 0.000 0.542 269 L N 1.846 123.190 121.223 0.201 0.000 2.334 269 L HA 0.997 5.336 4.340 -0.001 0.000 0.273 269 L C 0.534 177.444 176.870 0.066 0.000 1.013 269 L CA -0.711 54.189 54.840 0.100 0.000 0.816 269 L CB 1.862 43.957 42.059 0.061 0.000 1.278 269 L HN 0.536 nan 8.230 nan 0.000 0.431 270 G N 1.264 110.090 108.800 0.043 0.000 2.547 270 G HA2 0.536 4.496 3.960 -0.001 0.000 0.291 270 G HA3 0.536 4.496 3.960 -0.001 0.000 0.291 270 G C -3.163 171.746 174.900 0.015 0.000 1.471 270 G CA -0.607 44.507 45.100 0.023 0.000 0.798 270 G HN 0.305 nan 8.290 nan 0.000 0.504 271 P HA 0.265 nan 4.420 nan 0.000 0.274 271 P C -0.533 176.768 177.300 0.001 0.000 1.246 271 P CA -0.352 62.753 63.100 0.009 0.000 0.795 271 P CB 1.376 33.085 31.700 0.015 0.000 1.006 272 K N 0.614 121.009 120.400 -0.008 0.000 2.237 272 K HA 0.415 4.735 4.320 -0.001 0.000 0.270 272 K C -0.013 176.580 176.600 -0.012 0.000 1.015 272 K CA -0.572 55.696 56.287 -0.031 0.000 0.949 272 K CB 0.442 32.920 32.500 -0.036 0.000 0.976 272 K HN 0.542 nan 8.250 nan 0.000 0.472 273 A N 2.365 125.163 122.820 -0.036 0.000 2.462 273 A HA 0.226 4.546 4.320 -0.001 0.000 0.243 273 A C -0.045 177.570 177.584 0.052 0.000 1.076 273 A CA 0.118 52.179 52.037 0.040 0.000 0.773 273 A CB 0.021 19.079 19.000 0.096 0.000 1.010 273 A HN 0.840 nan 8.150 nan 0.000 0.493 274 T N -0.802 113.805 114.554 0.087 0.000 2.901 274 T HA 0.495 4.844 4.350 -0.001 0.000 0.293 274 T C -0.493 174.294 174.700 0.146 0.000 1.084 274 T CA -0.570 61.593 62.100 0.106 0.000 1.008 274 T CB 0.745 69.667 68.868 0.089 0.000 1.170 274 T HN 0.619 nan 8.240 nan 0.000 0.509 275 Y N 2.426 122.747 120.300 0.034 0.000 2.650 275 Y HA 0.164 4.714 4.550 -0.000 0.000 0.331 275 Y C 0.914 176.869 175.900 0.091 0.000 1.165 275 Y CA 0.853 58.956 58.100 0.005 0.000 1.473 275 Y CB -0.604 37.799 38.460 -0.096 0.000 1.224 275 Y HN 0.940 nan 8.280 nan 0.000 0.533 276 H N 2.001 120.768 119.070 -0.504 0.000 2.861 276 H HA -0.185 4.371 4.556 -0.000 0.000 0.289 276 H C 1.477 176.725 175.328 -0.133 0.000 1.176 276 H CA 0.491 56.315 56.048 -0.374 0.000 1.146 276 H CB -1.448 28.048 29.762 -0.443 0.000 1.330 276 H HN 0.878 nan 8.280 nan 0.000 0.379 277 G N 0.601 109.432 108.800 0.053 0.000 2.448 277 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.219 277 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.219 277 G C 1.678 176.596 174.900 0.030 0.000 1.127 277 G CA 0.750 45.882 45.100 0.053 0.000 0.766 277 G HN 0.662 nan 8.290 nan 0.000 0.552 278 N N 0.601 119.307 118.700 0.010 0.000 2.409 278 N HA -0.034 4.706 4.740 -0.001 0.000 0.179 278 N C 1.704 177.197 175.510 -0.028 0.000 1.032 278 N CA 0.643 53.691 53.050 -0.004 0.000 0.898 278 N CB -0.064 38.416 38.487 -0.012 0.000 0.971 278 N HN 0.261 nan 8.380 nan 0.000 0.441 279 I N 1.581 122.119 120.570 -0.054 0.000 2.512 279 I HA -0.026 4.143 4.170 -0.001 0.000 0.247 279 I C 1.262 177.364 176.117 -0.026 0.000 1.094 279 I CA 0.827 62.084 61.300 -0.073 0.000 1.427 279 I CB -0.795 37.102 38.000 -0.171 0.000 1.149 279 I HN -0.028 nan 8.210 nan 0.000 0.438 280 D N 1.082 121.484 120.400 0.004 0.000 2.289 280 D HA 0.020 4.660 4.640 -0.001 0.000 0.207 280 D C 0.785 177.102 176.300 0.027 0.000 0.966 280 D CA 0.762 54.779 54.000 0.028 0.000 0.868 280 D CB 0.628 41.465 40.800 0.061 0.000 0.943 280 D HN 0.325 nan 8.370 nan 0.000 0.514 281 K N 0.979 121.395 120.400 0.027 0.000 2.238 281 K HA 0.398 4.717 4.320 -0.001 0.000 0.239 281 K C -2.339 174.274 176.600 0.020 0.000 0.987 281 K CA -1.638 54.665 56.287 0.027 0.000 0.857 281 K CB 1.941 34.462 32.500 0.034 0.000 1.154 281 K HN -0.107 nan 8.250 nan 0.000 0.439 282 P HA 0.133 nan 4.420 nan 0.000 0.276 282 P C -1.062 176.252 177.300 0.024 0.000 1.261 282 P CA -0.500 62.610 63.100 0.018 0.000 0.800 282 P CB 0.636 32.345 31.700 0.015 0.000 1.066 283 A N 0.819 123.654 122.820 0.025 0.000 2.462 283 A HA 0.343 4.663 4.320 -0.001 0.000 0.243 283 A C 0.169 177.779 177.584 0.042 0.000 1.076 283 A CA -0.278 51.781 52.037 0.037 0.000 0.773 283 A CB -0.240 18.782 19.000 0.036 0.000 1.010 283 A HN 0.340 nan 8.150 nan 0.000 0.493 284 V N 1.910 121.858 119.914 0.057 0.000 2.612 284 V HA 0.514 4.634 4.120 -0.001 0.000 0.301 284 V C 0.413 176.560 176.094 0.087 0.000 1.046 284 V CA -0.229 62.103 62.300 0.054 0.000 0.946 284 V CB 1.823 33.672 31.823 0.044 0.000 1.003 284 V HN 0.932 nan 8.190 nan 0.000 0.459 285 T N 3.034 117.624 114.554 0.060 0.000 2.809 285 T HA 0.314 4.663 4.350 -0.001 0.000 0.284 285 T C -0.140 174.568 174.700 0.013 0.000 0.992 285 T CA -0.311 61.840 62.100 0.085 0.000 0.957 285 T CB 0.758 69.642 68.868 0.027 0.000 0.942 285 T HN 0.780 nan 8.240 nan 0.000 0.439 286 c N 2.496 121.087 118.600 -0.014 0.000 2.700 286 c HA 0.631 5.200 4.570 -0.001 0.000 0.397 286 c C 1.278 175.215 174.090 -0.254 0.000 1.301 286 c CA -0.436 55.800 56.329 -0.155 0.000 2.219 286 c CB 0.033 42.381 42.510 -0.270 0.000 2.699 286 c HN 0.888 nan 8.230 nan 0.000 0.669 287 T N 1.468 115.894 114.554 -0.214 0.000 2.900 287 T HA 0.509 4.859 4.350 -0.001 0.000 0.295 287 T C -2.946 171.656 174.700 -0.164 0.000 1.044 287 T CA -1.262 60.715 62.100 -0.204 0.000 0.995 287 T CB 1.483 70.299 68.868 -0.088 0.000 1.072 287 T HN 0.402 nan 8.240 nan 0.000 0.473 288 P HA 0.171 nan 4.420 nan 0.000 0.268 288 P C -0.747 176.604 177.300 0.085 0.000 1.204 288 P CA -0.278 62.849 63.100 0.046 0.000 0.768 288 P CB 0.281 32.004 31.700 0.039 0.000 0.842 289 N N 5.076 123.865 118.700 0.150 0.000 2.416 289 N HA 0.033 4.773 4.740 -0.001 0.000 0.265 289 N C -1.331 174.219 175.510 0.065 0.000 1.195 289 N CA -2.056 51.052 53.050 0.097 0.000 0.943 289 N CB 0.091 38.640 38.487 0.102 0.000 1.115 289 N HN 0.247 nan 8.380 nan 0.000 0.481 290 P HA -0.148 nan 4.420 nan 0.000 0.225 290 P C 0.253 177.569 177.300 0.028 0.000 1.148 290 P CA 1.280 64.398 63.100 0.031 0.000 0.779 290 P CB 0.413 32.126 31.700 0.021 0.000 0.780 291 Q N -0.318 119.501 119.800 0.031 0.000 2.360 291 Q HA 0.019 4.358 4.340 -0.001 0.000 0.202 291 Q C 2.341 178.355 176.000 0.025 0.000 0.915 291 Q CA -0.018 55.800 55.803 0.025 0.000 0.943 291 Q CB -0.199 28.554 28.738 0.025 0.000 1.064 291 Q HN 0.391 nan 8.270 nan 0.000 0.511 292 R N 1.113 121.632 120.500 0.033 0.000 2.122 292 R HA -0.163 4.177 4.340 -0.001 0.000 0.236 292 R C 0.330 176.636 176.300 0.009 0.000 1.129 292 R CA 1.414 57.531 56.100 0.029 0.000 0.925 292 R CB -0.435 29.897 30.300 0.053 0.000 0.850 292 R HN 0.036 nan 8.270 nan 0.000 0.431 293 N N -1.098 117.608 118.700 0.010 0.000 5.255 293 N HA -0.158 4.582 4.740 -0.001 0.000 0.377 293 N C -0.993 174.508 175.510 -0.014 0.000 1.714 293 N CA 0.830 53.879 53.050 -0.002 0.000 2.565 293 N CB -0.793 37.691 38.487 -0.006 0.000 0.532 293 N HN 0.490 nan 8.380 nan 0.000 0.648 294 D N -0.664 119.729 120.400 -0.012 0.000 2.392 294 D HA 0.150 4.789 4.640 -0.001 0.000 0.206 294 D C 1.505 177.788 176.300 -0.029 0.000 1.046 294 D CA 1.063 55.052 54.000 -0.019 0.000 0.865 294 D CB 0.288 41.082 40.800 -0.010 0.000 0.969 294 D HN 0.463 nan 8.370 nan 0.000 0.509 295 S N -0.804 114.883 115.700 -0.023 0.000 2.548 295 S HA 0.145 4.615 4.470 -0.001 0.000 0.215 295 S C 0.509 175.083 174.600 -0.044 0.000 0.976 295 S CA -0.417 57.770 58.200 -0.021 0.000 0.908 295 S CB 0.460 63.661 63.200 0.002 0.000 0.781 295 S HN -0.043 nan 8.310 nan 0.000 0.519 296 V N 5.194 125.069 119.914 -0.065 0.000 2.370 296 V HA 0.422 4.541 4.120 -0.001 0.000 0.279 296 V C -2.199 173.771 176.094 -0.207 0.000 1.029 296 V CA -2.173 60.055 62.300 -0.119 0.000 0.870 296 V CB 1.182 32.968 31.823 -0.061 0.000 0.984 296 V HN 0.282 nan 8.190 nan 0.000 0.451 297 P HA 0.168 nan 4.420 nan 0.000 0.271 297 P C -0.025 177.109 177.300 -0.276 0.000 1.218 297 P CA 0.030 62.905 63.100 -0.376 0.000 0.780 297 P CB 0.743 32.066 31.700 -0.627 0.000 0.901 298 T N -0.300 114.142 114.554 -0.187 0.000 2.847 298 T HA 0.139 4.489 4.350 -0.001 0.000 0.279 298 T C 1.281 175.897 174.700 -0.140 0.000 0.984 298 T CA -0.777 61.240 62.100 -0.138 0.000 0.988 298 T CB 0.430 69.238 68.868 -0.101 0.000 1.040 298 T HN 0.145 nan 8.240 nan 0.000 0.528 299 L N 1.361 122.515 121.223 -0.115 0.000 2.079 299 L HA 0.035 4.375 4.340 -0.001 0.000 0.210 299 L C 2.734 179.544 176.870 -0.101 0.000 1.081 299 L CA 2.383 57.161 54.840 -0.102 0.000 0.752 299 L CB -1.581 40.419 42.059 -0.099 0.000 0.896 299 L HN 0.948 nan 8.230 nan 0.000 0.433 300 A N -1.463 121.298 122.820 -0.098 0.000 1.898 300 A HA -0.237 4.083 4.320 -0.001 0.000 0.216 300 A C 2.169 179.700 177.584 -0.088 0.000 1.181 300 A CA 1.674 53.659 52.037 -0.086 0.000 0.620 300 A CB -0.467 18.489 19.000 -0.074 0.000 0.819 300 A HN 0.637 nan 8.150 nan 0.000 0.442 301 Q N -0.889 118.850 119.800 -0.101 0.000 2.046 301 Q HA -0.100 4.240 4.340 -0.001 0.000 0.200 301 Q C 2.235 178.165 176.000 -0.116 0.000 0.975 301 Q CA 1.644 57.382 55.803 -0.108 0.000 0.836 301 Q CB -0.289 28.373 28.738 -0.127 0.000 0.896 301 Q HN 0.696 nan 8.270 nan 0.000 0.428 302 M N -0.073 119.448 119.600 -0.132 0.000 2.117 302 M HA -0.155 4.325 4.480 -0.001 0.000 0.262 302 M C 2.155 178.403 176.300 -0.087 0.000 1.065 302 M CA 1.413 56.651 55.300 -0.102 0.000 1.114 302 M CB -0.443 32.107 32.600 -0.082 0.000 1.361 302 M HN 0.201 nan 8.290 nan 0.000 0.408 303 T N -0.210 114.289 114.554 -0.093 0.000 2.708 303 T HA -0.173 4.177 4.350 -0.001 0.000 0.266 303 T C 1.343 175.968 174.700 -0.126 0.000 1.037 303 T CA 1.774 63.813 62.100 -0.102 0.000 1.146 303 T CB -0.406 68.408 68.868 -0.089 0.000 0.865 303 T HN 0.356 nan 8.240 nan 0.000 0.435 304 D N 0.389 120.725 120.400 -0.107 0.000 2.144 304 D HA -0.065 4.575 4.640 -0.001 0.000 0.199 304 D C 2.170 178.392 176.300 -0.130 0.000 0.984 304 D CA 0.925 54.860 54.000 -0.109 0.000 0.834 304 D CB -0.036 40.720 40.800 -0.073 0.000 0.955 304 D HN 0.116 nan 8.370 nan 0.000 0.465 305 K N 0.313 120.645 120.400 -0.112 0.000 2.057 305 K HA 0.069 4.389 4.320 -0.001 0.000 0.206 305 K C 1.796 178.310 176.600 -0.143 0.000 1.050 305 K CA 1.357 57.581 56.287 -0.105 0.000 0.935 305 K CB -0.613 31.844 32.500 -0.071 0.000 0.715 305 K HN 0.068 nan 8.250 nan 0.000 0.439 306 A N 0.891 123.618 122.820 -0.155 0.000 1.883 306 A HA -0.150 4.169 4.320 -0.001 0.000 0.217 306 A C 2.275 179.640 177.584 -0.365 0.000 1.186 306 A CA 1.907 53.820 52.037 -0.206 0.000 0.624 306 A CB -0.801 18.098 19.000 -0.168 0.000 0.822 306 A HN 0.355 nan 8.150 nan 0.000 0.444 307 I N -0.561 119.761 120.570 -0.414 0.000 2.208 307 I HA -0.284 3.885 4.170 -0.001 0.000 0.245 307 I C 2.613 178.392 176.117 -0.562 0.000 1.097 307 I CA 1.857 62.763 61.300 -0.657 0.000 1.363 307 I CB -0.345 37.284 38.000 -0.618 0.000 1.051 307 I HN 0.591 nan 8.210 nan 0.000 0.413 308 E N 1.491 121.494 120.200 -0.330 0.000 2.031 308 E HA -0.224 4.126 4.350 -0.001 0.000 0.193 308 E C 2.380 178.864 176.600 -0.193 0.000 0.994 308 E CA 1.329 57.606 56.400 -0.205 0.000 0.800 308 E CB -0.044 29.582 29.700 -0.124 0.000 0.752 308 E HN 0.457 nan 8.360 nan 0.000 0.447 309 L N 0.317 121.421 121.223 -0.200 0.000 2.027 309 L HA -0.187 4.152 4.340 -0.001 0.000 0.206 309 L C 2.607 179.356 176.870 -0.202 0.000 1.074 309 L CA 0.449 55.194 54.840 -0.159 0.000 0.745 309 L CB -0.384 41.597 42.059 -0.128 0.000 0.898 309 L HN 0.238 nan 8.230 nan 0.000 0.433 310 L N 0.030 121.038 121.223 -0.358 0.000 2.141 310 L HA -0.141 4.198 4.340 -0.001 0.000 0.209 310 L C 2.809 179.470 176.870 -0.348 0.000 1.094 310 L CA 1.873 56.439 54.840 -0.457 0.000 0.763 310 L CB -1.104 40.376 42.059 -0.966 0.000 0.908 310 L HN 0.351 nan 8.230 nan 0.000 0.437 311 S N -1.687 113.807 115.700 -0.343 0.000 2.515 311 S HA -0.121 4.349 4.470 -0.001 0.000 0.231 311 S C 1.686 176.335 174.600 0.081 0.000 0.987 311 S CA 0.408 58.615 58.200 0.011 0.000 0.936 311 S CB -0.399 62.830 63.200 0.050 0.000 0.766 311 S HN 0.415 nan 8.310 nan 0.000 0.528 312 K N 1.530 121.935 120.400 0.008 0.000 2.486 312 K HA 0.117 4.437 4.320 -0.001 0.000 0.194 312 K C 0.449 177.079 176.600 0.049 0.000 1.033 312 K CA 0.094 56.398 56.287 0.029 0.000 1.004 312 K CB -0.131 32.368 32.500 -0.002 0.000 0.798 312 K HN 0.298 nan 8.250 nan 0.000 0.495 313 N N 2.170 120.913 118.700 0.073 0.000 2.437 313 N HA -0.038 4.702 4.740 -0.001 0.000 0.243 313 N C 0.574 176.153 175.510 0.115 0.000 1.041 313 N CA 0.033 53.134 53.050 0.086 0.000 0.940 313 N CB 0.916 39.461 38.487 0.097 0.000 1.133 313 N HN 0.230 nan 8.380 nan 0.000 0.506 314 E N 3.077 123.328 120.200 0.085 0.000 2.267 314 E HA -0.188 4.161 4.350 -0.001 0.000 0.197 314 E C 0.664 177.311 176.600 0.078 0.000 0.998 314 E CA 0.877 57.325 56.400 0.081 0.000 0.830 314 E CB 0.114 29.848 29.700 0.057 0.000 0.751 314 E HN 0.374 nan 8.360 nan 0.000 0.491 315 K N 0.910 121.356 120.400 0.077 0.000 2.148 315 K HA 0.032 4.352 4.320 -0.001 0.000 0.204 315 K C 1.134 177.778 176.600 0.074 0.000 1.050 315 K CA 1.105 57.431 56.287 0.065 0.000 0.942 315 K CB 0.063 32.600 32.500 0.061 0.000 0.724 315 K HN 0.358 nan 8.250 nan 0.000 0.446 316 G N 0.493 109.364 108.800 0.118 0.000 2.343 316 G HA2 0.121 4.080 3.960 -0.001 0.000 0.465 316 G HA3 0.121 4.080 3.960 -0.001 0.000 0.465 316 G C -1.343 173.686 174.900 0.215 0.000 1.282 316 G CA -0.556 44.609 45.100 0.109 0.000 0.996 316 G HN 0.154 nan 8.290 nan 0.000 0.521 317 F N -2.060 117.943 119.950 0.088 0.000 2.686 317 F HA 0.870 5.397 4.527 -0.001 0.000 0.311 317 F C -1.510 174.370 175.800 0.133 0.000 1.128 317 F CA -2.160 55.895 58.000 0.093 0.000 0.946 317 F CB 1.581 40.605 39.000 0.040 0.000 1.336 317 F HN 0.958 nan 8.300 nan 0.000 0.457 318 F N 3.778 123.917 119.950 0.314 0.000 2.518 318 F HA 0.810 5.337 4.527 -0.000 0.000 0.323 318 F C -2.105 173.869 175.800 0.289 0.000 1.129 318 F CA -1.178 56.940 58.000 0.198 0.000 0.920 318 F CB 1.781 40.844 39.000 0.105 0.000 1.160 318 F HN 0.747 nan 8.300 nan 0.000 0.440 319 L N 6.001 126.896 121.223 -0.548 0.000 2.410 319 L HA 0.517 4.857 4.340 -0.001 0.000 0.270 319 L C -1.538 174.981 176.870 -0.584 0.000 0.983 319 L CA -0.245 54.400 54.840 -0.325 0.000 0.822 319 L CB 2.022 44.059 42.059 -0.035 0.000 1.285 319 L HN 0.763 nan 8.230 nan 0.000 0.409 320 Q N 3.589 123.232 119.800 -0.262 0.000 2.333 320 Q HA 0.764 5.103 4.340 -0.001 0.000 0.267 320 Q C -1.944 174.037 176.000 -0.031 0.000 1.012 320 Q CA -0.758 54.978 55.803 -0.112 0.000 0.824 320 Q CB 2.094 30.942 28.738 0.182 0.000 1.290 320 Q HN 0.640 nan 8.270 nan 0.000 0.449 321 V N 3.432 123.317 119.914 -0.048 0.000 2.540 321 V HA 0.457 4.577 4.120 -0.001 0.000 0.302 321 V C -0.812 175.266 176.094 -0.026 0.000 1.035 321 V CA -0.712 61.566 62.300 -0.037 0.000 0.873 321 V CB 1.783 33.566 31.823 -0.067 0.000 0.992 321 V HN 0.830 nan 8.190 nan 0.000 0.428 322 E N 2.610 122.806 120.200 -0.007 0.000 2.224 322 E HA 0.571 4.920 4.350 -0.001 0.000 0.265 322 E C -0.156 176.429 176.600 -0.025 0.000 0.878 322 E CA -0.634 55.764 56.400 -0.004 0.000 0.759 322 E CB 1.983 31.710 29.700 0.046 0.000 1.164 322 E HN 0.865 nan 8.360 nan 0.000 0.414 323 G N 2.986 111.755 108.800 -0.052 0.000 2.663 323 G HA2 0.392 4.352 3.960 -0.001 0.000 0.320 323 G HA3 0.392 4.352 3.960 -0.001 0.000 0.320 323 G C 0.566 175.442 174.900 -0.040 0.000 0.937 323 G CA 0.246 45.306 45.100 -0.067 0.000 1.332 323 G HN 0.556 nan 8.290 nan 0.000 0.461 324 A N 2.104 124.917 122.820 -0.011 0.000 1.898 324 A HA 0.061 4.381 4.320 -0.001 0.000 0.214 324 A C 2.406 180.008 177.584 0.030 0.000 1.183 324 A CA 1.521 53.570 52.037 0.021 0.000 0.622 324 A CB -0.121 18.905 19.000 0.043 0.000 0.824 324 A HN 0.497 nan 8.150 nan 0.000 0.444 325 S N 0.111 115.816 115.700 0.009 0.000 2.595 325 S HA 0.035 4.505 4.470 -0.001 0.000 0.235 325 S C 1.457 176.054 174.600 -0.005 0.000 0.974 325 S CA 0.530 58.738 58.200 0.013 0.000 0.942 325 S CB -0.519 62.680 63.200 -0.001 0.000 0.766 325 S HN 0.533 nan 8.310 nan 0.000 0.536 326 I N 1.548 122.105 120.570 -0.022 0.000 2.202 326 I HA -0.214 3.955 4.170 -0.001 0.000 0.242 326 I C 2.439 178.546 176.117 -0.017 0.000 1.091 326 I CA 1.606 62.882 61.300 -0.040 0.000 1.368 326 I CB -0.302 37.665 38.000 -0.055 0.000 1.058 326 I HN 0.278 nan 8.210 nan 0.000 0.410 327 D N 0.840 121.272 120.400 0.055 0.000 2.123 327 D HA -0.176 4.464 4.640 -0.001 0.000 0.200 327 D C 2.175 178.583 176.300 0.180 0.000 0.976 327 D CA 1.229 55.322 54.000 0.156 0.000 0.831 327 D CB 0.170 41.153 40.800 0.305 0.000 0.974 327 D HN 0.023 nan 8.370 nan 0.000 0.469 328 K N 0.101 120.620 120.400 0.198 0.000 2.009 328 K HA -0.155 4.165 4.320 -0.001 0.000 0.210 328 K C 2.193 178.863 176.600 0.116 0.000 1.049 328 K CA 1.055 57.468 56.287 0.210 0.000 0.929 328 K CB -0.463 32.113 32.500 0.126 0.000 0.714 328 K HN 0.361 nan 8.250 nan 0.000 0.440 329 Q N 0.891 120.707 119.800 0.025 0.000 2.167 329 Q HA -0.122 4.218 4.340 -0.001 0.000 0.202 329 Q C 1.843 177.785 176.000 -0.097 0.000 0.970 329 Q CA 0.971 56.757 55.803 -0.028 0.000 0.855 329 Q CB -0.306 28.412 28.738 -0.033 0.000 0.911 329 Q HN 0.350 nan 8.270 nan 0.000 0.438 330 D N 0.069 120.373 120.400 -0.159 0.000 2.117 330 D HA -0.174 4.466 4.640 -0.001 0.000 0.197 330 D C 1.709 177.814 176.300 -0.324 0.000 0.987 330 D CA 0.939 54.763 54.000 -0.294 0.000 0.829 330 D CB 0.182 40.544 40.800 -0.729 0.000 0.961 330 D HN 0.305 nan 8.370 nan 0.000 0.460 331 H N -0.025 118.951 119.070 -0.157 0.000 2.353 331 H HA 0.020 4.576 4.556 -0.000 0.000 0.300 331 H C 1.606 176.894 175.328 -0.067 0.000 1.090 331 H CA 1.296 57.353 56.048 0.015 0.000 1.327 331 H CB -0.140 29.690 29.762 0.112 0.000 1.383 331 H HN 0.134 nan 8.280 nan 0.000 0.508 332 A N 0.399 123.229 122.820 0.017 0.000 2.252 332 A HA 0.376 4.696 4.320 -0.001 0.000 0.207 332 A C 1.479 178.932 177.584 -0.218 0.000 1.194 332 A CA 0.740 52.740 52.037 -0.062 0.000 0.809 332 A CB -0.511 18.469 19.000 -0.034 0.000 0.814 332 A HN 0.425 nan 8.150 nan 0.000 0.482 333 A N -0.012 122.535 122.820 -0.456 0.000 2.704 333 A HA -0.197 4.123 4.320 -0.001 0.000 0.299 333 A C 0.285 177.469 177.584 -0.666 0.000 1.507 333 A CA 0.962 52.377 52.037 -1.036 0.000 0.776 333 A CB -2.264 16.321 19.000 -0.693 0.000 1.027 333 A HN 0.667 nan 8.150 nan 0.000 0.475 334 N N -0.543 117.926 118.700 -0.385 0.000 2.626 334 N HA 0.408 5.147 4.740 -0.001 0.000 0.242 334 N C -1.764 173.715 175.510 -0.052 0.000 1.005 334 N CA -1.837 51.120 53.050 -0.155 0.000 0.905 334 N CB 1.230 39.666 38.487 -0.086 0.000 1.128 334 N HN 0.056 nan 8.380 nan 0.000 0.512 335 P HA -0.104 nan 4.420 nan 0.000 0.214 335 P C 1.268 178.586 177.300 0.029 0.000 1.163 335 P CA 1.207 64.371 63.100 0.107 0.000 0.889 335 P CB 0.364 32.139 31.700 0.124 0.000 0.790 336 c N -1.235 117.375 118.600 0.015 0.000 2.425 336 c HA -0.044 4.525 4.570 -0.001 0.000 0.277 336 c C 2.921 177.076 174.090 0.108 0.000 1.280 336 c CA 1.500 57.870 56.329 0.067 0.000 1.744 336 c CB -2.026 40.530 42.510 0.076 0.000 1.989 336 c HN 0.333 nan 8.230 nan 0.000 0.491 337 G N -0.724 108.103 108.800 0.046 0.000 2.404 337 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.215 337 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.215 337 G C 1.532 176.403 174.900 -0.048 0.000 1.174 337 G CA 0.857 45.963 45.100 0.010 0.000 0.780 337 G HN 0.657 nan 8.290 nan 0.000 0.537 338 Q N 0.013 119.792 119.800 -0.034 0.000 2.002 338 Q HA -0.131 4.209 4.340 -0.001 0.000 0.204 338 Q C 2.583 178.534 176.000 -0.083 0.000 0.988 338 Q CA 1.635 57.411 55.803 -0.045 0.000 0.843 338 Q CB -0.282 28.459 28.738 0.005 0.000 0.908 338 Q HN 0.521 nan 8.270 nan 0.000 0.420 339 I N 0.477 121.008 120.570 -0.064 0.000 2.208 339 I HA -0.227 3.943 4.170 -0.001 0.000 0.245 339 I C 2.375 178.289 176.117 -0.337 0.000 1.097 339 I CA 1.182 62.427 61.300 -0.092 0.000 1.363 339 I CB -0.634 37.361 38.000 -0.009 0.000 1.051 339 I HN 0.427 nan 8.210 nan 0.000 0.413 340 G N 0.177 108.668 108.800 -0.515 0.000 2.432 340 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.219 340 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.219 340 G C 1.524 176.019 174.900 -0.675 0.000 1.135 340 G CA 0.451 44.872 45.100 -1.131 0.000 0.767 340 G HN 0.284 nan 8.290 nan 0.000 0.550 341 E N 0.451 120.426 120.200 -0.375 0.000 2.274 341 E HA -0.036 4.314 4.350 -0.001 0.000 0.194 341 E C 2.637 179.079 176.600 -0.263 0.000 0.996 341 E CA 0.894 57.136 56.400 -0.263 0.000 0.840 341 E CB -0.434 29.171 29.700 -0.159 0.000 0.772 341 E HN 0.348 nan 8.360 nan 0.000 0.491 342 T N 0.702 115.092 114.554 -0.273 0.000 2.896 342 T HA -0.033 4.317 4.350 -0.001 0.000 0.263 342 T C 2.134 176.587 174.700 -0.411 0.000 1.050 342 T CA 0.615 62.542 62.100 -0.289 0.000 1.140 342 T CB -0.043 68.701 68.868 -0.206 0.000 0.877 342 T HN -0.037 nan 8.240 nan 0.000 0.457 343 V N 1.849 121.535 119.914 -0.381 0.000 2.358 343 V HA -0.164 3.956 4.120 -0.001 0.000 0.246 343 V C 2.383 178.298 176.094 -0.300 0.000 1.047 343 V CA 1.869 63.975 62.300 -0.322 0.000 1.035 343 V CB -0.537 31.102 31.823 -0.307 0.000 0.658 343 V HN 0.458 nan 8.190 nan 0.000 0.452 344 D N -0.290 119.921 120.400 -0.314 0.000 2.117 344 D HA -0.192 4.448 4.640 -0.001 0.000 0.197 344 D C 1.954 178.128 176.300 -0.210 0.000 0.987 344 D CA 1.290 55.150 54.000 -0.234 0.000 0.829 344 D CB -0.092 40.571 40.800 -0.229 0.000 0.961 344 D HN 0.305 nan 8.370 nan 0.000 0.460 345 L N 0.436 121.514 121.223 -0.241 0.000 2.056 345 L HA -0.076 4.264 4.340 -0.001 0.000 0.207 345 L C 1.704 178.426 176.870 -0.246 0.000 1.078 345 L CA 1.962 56.669 54.840 -0.221 0.000 0.749 345 L CB -0.830 41.094 42.059 -0.225 0.000 0.901 345 L HN 0.025 nan 8.230 nan 0.000 0.433 346 D N -0.641 119.553 120.400 -0.344 0.000 2.158 346 D HA -0.255 4.385 4.640 -0.001 0.000 0.197 346 D C 1.960 178.138 176.300 -0.204 0.000 0.995 346 D CA 1.687 55.474 54.000 -0.356 0.000 0.846 346 D CB -0.004 40.460 40.800 -0.560 0.000 0.941 346 D HN 0.565 nan 8.370 nan 0.000 0.456 347 E N -0.334 119.770 120.200 -0.161 0.000 2.110 347 E HA -0.150 4.200 4.350 -0.001 0.000 0.193 347 E C 2.123 178.666 176.600 -0.095 0.000 0.988 347 E CA 0.904 57.244 56.400 -0.101 0.000 0.804 347 E CB -0.146 29.506 29.700 -0.081 0.000 0.745 347 E HN 0.403 nan 8.360 nan 0.000 0.458 348 A N 0.879 123.631 122.820 -0.113 0.000 1.929 348 A HA -0.102 4.218 4.320 -0.001 0.000 0.216 348 A C 2.468 179.999 177.584 -0.088 0.000 1.176 348 A CA 0.847 52.826 52.037 -0.096 0.000 0.628 348 A CB -0.461 18.477 19.000 -0.103 0.000 0.816 348 A HN 0.104 nan 8.150 nan 0.000 0.444 349 V N 0.129 119.976 119.914 -0.113 0.000 2.407 349 V HA -0.326 3.794 4.120 -0.001 0.000 0.248 349 V C 2.594 178.642 176.094 -0.078 0.000 1.055 349 V CA 2.213 64.452 62.300 -0.102 0.000 1.049 349 V CB -0.960 30.779 31.823 -0.140 0.000 0.662 349 V HN 0.630 nan 8.190 nan 0.000 0.455 350 Q N -0.515 119.238 119.800 -0.079 0.000 2.050 350 Q HA -0.171 4.169 4.340 -0.001 0.000 0.202 350 Q C 2.595 178.580 176.000 -0.025 0.000 0.980 350 Q CA 1.262 57.032 55.803 -0.055 0.000 0.840 350 Q CB -0.226 28.485 28.738 -0.044 0.000 0.898 350 Q HN 0.483 nan 8.270 nan 0.000 0.424 351 R N 0.301 120.788 120.500 -0.021 0.000 2.105 351 R HA -0.095 4.244 4.340 -0.001 0.000 0.239 351 R C 2.108 178.439 176.300 0.051 0.000 1.135 351 R CA 1.345 57.448 56.100 0.006 0.000 0.967 351 R CB -0.836 29.453 30.300 -0.019 0.000 0.861 351 R HN 0.279 nan 8.270 nan 0.000 0.442 352 A N 1.001 123.841 122.820 0.034 0.000 1.873 352 A HA -0.112 4.208 4.320 -0.001 0.000 0.215 352 A C 2.164 179.830 177.584 0.137 0.000 1.186 352 A CA 0.951 53.046 52.037 0.096 0.000 0.616 352 A CB -0.408 18.618 19.000 0.044 0.000 0.823 352 A HN 0.105 nan 8.150 nan 0.000 0.442 353 L N 0.175 121.419 121.223 0.035 0.000 2.083 353 L HA -0.128 4.211 4.340 -0.001 0.000 0.209 353 L C 2.328 179.183 176.870 -0.024 0.000 1.083 353 L CA 1.830 56.645 54.840 -0.041 0.000 0.752 353 L CB -1.030 40.940 42.059 -0.147 0.000 0.899 353 L HN 0.498 nan 8.230 nan 0.000 0.433 354 E N -1.529 118.685 120.200 0.023 0.000 2.051 354 E HA -0.278 4.072 4.350 -0.001 0.000 0.192 354 E C 2.104 178.750 176.600 0.076 0.000 0.991 354 E CA 1.388 57.808 56.400 0.033 0.000 0.799 354 E CB -0.273 29.456 29.700 0.047 0.000 0.748 354 E HN 0.415 nan 8.360 nan 0.000 0.449 355 F N 1.467 121.431 119.950 0.022 0.000 2.134 355 F HA -0.163 4.363 4.527 -0.001 0.000 0.299 355 F C 2.146 177.992 175.800 0.075 0.000 1.097 355 F CA 1.507 59.539 58.000 0.053 0.000 1.264 355 F CB -0.313 38.732 39.000 0.074 0.000 1.001 355 F HN -0.067 nan 8.300 nan 0.000 0.479 356 A N 0.177 122.997 122.820 -0.000 0.000 1.930 356 A HA -0.193 4.126 4.320 -0.001 0.000 0.217 356 A C 2.289 179.886 177.584 0.021 0.000 1.175 356 A CA 1.697 53.721 52.037 -0.023 0.000 0.627 356 A CB -0.836 18.311 19.000 0.246 0.000 0.815 356 A HN 0.480 nan 8.150 nan 0.000 0.443 357 K N 0.475 120.902 120.400 0.045 0.000 2.097 357 K HA -0.210 4.110 4.320 -0.001 0.000 0.206 357 K C 2.029 178.622 176.600 -0.011 0.000 1.049 357 K CA 1.908 58.233 56.287 0.062 0.000 0.933 357 K CB -0.139 32.340 32.500 -0.036 0.000 0.717 357 K HN 0.650 nan 8.250 nan 0.000 0.442 358 K N -0.656 119.688 120.400 -0.094 0.000 2.211 358 K HA -0.016 4.303 4.320 -0.001 0.000 0.201 358 K C 1.921 178.416 176.600 -0.175 0.000 1.052 358 K CA 0.648 56.871 56.287 -0.107 0.000 0.973 358 K CB 0.080 32.531 32.500 -0.082 0.000 0.766 358 K HN -0.031 nan 8.250 nan 0.000 0.466 359 E N 1.163 121.154 120.200 -0.348 0.000 2.107 359 E HA -0.111 4.238 4.350 -0.001 0.000 0.191 359 E C 1.283 177.763 176.600 -0.200 0.000 0.982 359 E CA 1.549 57.723 56.400 -0.377 0.000 0.809 359 E CB -0.096 29.127 29.700 -0.796 0.000 0.756 359 E HN 0.589 nan 8.360 nan 0.000 0.459 360 G N 0.872 109.577 108.800 -0.158 0.000 2.234 360 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.260 360 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.260 360 G C 0.623 175.458 174.900 -0.107 0.000 0.987 360 G CA 0.536 45.576 45.100 -0.100 0.000 0.625 360 G HN 0.350 nan 8.290 nan 0.000 0.532 361 N N 0.723 119.355 118.700 -0.113 0.000 2.433 361 N HA 0.190 4.930 4.740 -0.001 0.000 0.270 361 N C -0.586 174.868 175.510 -0.092 0.000 1.354 361 N CA 0.247 53.242 53.050 -0.091 0.000 0.889 361 N CB 1.183 39.632 38.487 -0.065 0.000 1.285 361 N HN 0.289 nan 8.380 nan 0.000 0.503 362 T N 1.341 115.836 114.554 -0.097 0.000 2.829 362 T HA 0.346 4.696 4.350 -0.001 0.000 0.280 362 T C -0.468 174.200 174.700 -0.053 0.000 0.999 362 T CA -0.456 61.606 62.100 -0.063 0.000 0.983 362 T CB 2.130 71.006 68.868 0.013 0.000 0.968 362 T HN 0.001 nan 8.240 nan 0.000 0.446 363 L N 4.908 126.104 121.223 -0.045 0.000 2.257 363 L HA 0.650 4.990 4.340 -0.001 0.000 0.290 363 L C -0.984 175.889 176.870 0.006 0.000 1.044 363 L CA -0.399 54.423 54.840 -0.031 0.000 0.810 363 L CB 0.722 42.772 42.059 -0.014 0.000 1.193 363 L HN 0.427 nan 8.230 nan 0.000 0.425 364 V N 7.175 127.125 119.914 0.059 0.000 2.384 364 V HA 0.501 4.620 4.120 -0.001 0.000 0.287 364 V C 0.060 176.168 176.094 0.023 0.000 1.020 364 V CA -0.365 61.973 62.300 0.063 0.000 0.850 364 V CB 1.470 33.377 31.823 0.139 0.000 0.987 364 V HN 0.637 nan 8.190 nan 0.000 0.436 365 I N 4.976 125.524 120.570 -0.038 0.000 2.509 365 I HA 0.587 4.757 4.170 -0.001 0.000 0.293 365 I C -0.738 175.305 176.117 -0.124 0.000 1.020 365 I CA -0.820 60.434 61.300 -0.078 0.000 1.088 365 I CB 2.278 40.219 38.000 -0.099 0.000 1.267 365 I HN 0.255 nan 8.210 nan 0.000 0.430 366 V N 4.775 124.606 119.914 -0.138 0.000 2.531 366 V HA 0.706 4.826 4.120 -0.001 0.000 0.301 366 V C -0.179 175.789 176.094 -0.210 0.000 1.034 366 V CA -0.184 62.018 62.300 -0.164 0.000 0.865 366 V CB 1.885 33.627 31.823 -0.135 0.000 0.995 366 V HN 0.899 nan 8.190 nan 0.000 0.424 367 T N 2.966 117.371 114.554 -0.249 0.000 2.653 367 T HA 0.819 5.169 4.350 -0.001 0.000 0.306 367 T C -1.477 173.084 174.700 -0.232 0.000 1.426 367 T CA 0.364 62.297 62.100 -0.279 0.000 1.008 367 T CB 1.811 70.414 68.868 -0.442 0.000 1.692 367 T HN 1.075 nan 8.240 nan 0.000 0.483 368 A N 0.475 123.193 122.820 -0.171 0.000 2.423 368 A HA 0.687 5.006 4.320 -0.001 0.000 0.304 368 A C 0.499 178.039 177.584 -0.073 0.000 1.104 368 A CA -0.012 51.943 52.037 -0.136 0.000 0.757 368 A CB 1.266 20.205 19.000 -0.101 0.000 1.313 368 A HN 0.882 nan 8.150 nan 0.000 0.423 369 D N -0.138 120.185 120.400 -0.128 0.000 2.183 369 D HA 0.004 4.644 4.640 -0.001 0.000 0.205 369 D C 0.612 176.787 176.300 -0.207 0.000 0.962 369 D CA 1.850 55.865 54.000 0.026 0.000 0.849 369 D CB -0.268 40.619 40.800 0.145 0.000 0.978 369 D HN 0.782 nan 8.370 nan 0.000 0.488 370 H N -2.555 116.360 119.070 -0.258 0.000 3.014 370 H HA 0.678 5.234 4.556 -0.001 0.000 0.337 370 H C -1.392 173.747 175.328 -0.314 0.000 1.320 370 H CA -1.206 54.500 56.048 -0.570 0.000 1.128 370 H CB 1.027 30.515 29.762 -0.457 0.000 1.862 370 H HN 0.059 nan 8.280 nan 0.000 0.536 371 A N 1.557 124.390 122.820 0.021 0.000 2.322 371 A HA 0.323 4.643 4.320 -0.001 0.000 0.269 371 A C -0.392 177.303 177.584 0.185 0.000 1.094 371 A CA -0.275 51.855 52.037 0.156 0.000 0.807 371 A CB 0.527 19.652 19.000 0.208 0.000 1.047 371 A HN 0.757 nan 8.150 nan 0.000 0.487 372 H N -0.130 119.041 119.070 0.168 0.000 3.065 372 H HA 0.667 5.222 4.556 -0.001 0.000 0.279 372 H C 1.180 176.576 175.328 0.113 0.000 1.594 372 H CA 0.192 56.337 56.048 0.162 0.000 1.547 372 H CB 1.952 31.786 29.762 0.120 0.000 1.771 372 H HN 0.588 nan 8.280 nan 0.000 0.871 373 A N 0.121 123.240 122.820 0.497 0.000 1.943 373 A HA 0.022 4.341 4.320 -0.001 0.000 0.213 373 A C 0.778 178.410 177.584 0.079 0.000 1.181 373 A CA 0.712 52.905 52.037 0.261 0.000 0.653 373 A CB -0.730 18.457 19.000 0.312 0.000 0.833 373 A HN 0.615 nan 8.150 nan 0.000 0.451 374 S N 0.503 116.193 115.700 -0.017 0.000 2.642 374 S HA 0.183 4.653 4.470 -0.001 0.000 0.308 374 S C -0.273 174.214 174.600 -0.187 0.000 1.255 374 S CA 0.092 58.095 58.200 -0.328 0.000 1.057 374 S CB 0.109 63.110 63.200 -0.331 0.000 0.785 374 S HN 0.527 nan 8.310 nan 0.000 0.500 375 Q N 1.652 121.309 119.800 -0.238 0.000 2.372 375 Q HA 0.529 4.869 4.340 -0.001 0.000 0.273 375 Q C -0.905 175.025 176.000 -0.115 0.000 1.078 375 Q CA -0.666 55.068 55.803 -0.115 0.000 0.806 375 Q CB 2.221 30.919 28.738 -0.068 0.000 1.332 375 Q HN 0.761 nan 8.270 nan 0.000 0.435 376 I N 2.950 123.487 120.570 -0.055 0.000 2.312 376 I HA 0.247 4.417 4.170 -0.001 0.000 0.291 376 I C 0.018 176.122 176.117 -0.022 0.000 1.031 376 I CA -0.626 60.654 61.300 -0.033 0.000 1.293 376 I CB 0.566 38.563 38.000 -0.005 0.000 1.403 376 I HN 0.290 nan 8.210 nan 0.000 0.484 377 V N 3.202 123.102 119.914 -0.023 0.000 3.103 377 V HA 0.817 4.937 4.120 -0.001 0.000 0.318 377 V C 0.508 176.597 176.094 -0.008 0.000 1.114 377 V CA -1.149 61.143 62.300 -0.014 0.000 1.020 377 V CB 1.449 33.262 31.823 -0.016 0.000 1.085 377 V HN 0.741 nan 8.190 nan 0.000 0.446 378 A N 1.638 124.453 122.820 -0.008 0.000 2.520 378 A HA 0.415 4.735 4.320 -0.001 0.000 0.235 378 A C -1.203 176.374 177.584 -0.012 0.000 1.065 378 A CA -0.273 51.759 52.037 -0.008 0.000 0.764 378 A CB -0.609 18.385 19.000 -0.010 0.000 1.002 378 A HN 0.853 nan 8.150 nan 0.000 0.502 379 P HA -0.153 nan 4.420 nan 0.000 0.218 379 P C 0.394 177.678 177.300 -0.026 0.000 1.148 379 P CA 1.842 64.935 63.100 -0.012 0.000 0.822 379 P CB -0.085 31.610 31.700 -0.008 0.000 0.784 380 D N -3.075 117.306 120.400 -0.031 0.000 2.328 380 D HA -0.012 4.628 4.640 -0.001 0.000 0.226 380 D C -0.045 176.217 176.300 -0.062 0.000 1.066 380 D CA -0.046 53.925 54.000 -0.047 0.000 0.861 380 D CB -1.018 39.760 40.800 -0.037 0.000 0.912 380 D HN -0.078 nan 8.370 nan 0.000 0.521 381 T N 0.738 115.261 114.554 -0.051 0.000 2.934 381 T HA 0.020 4.370 4.350 -0.001 0.000 0.306 381 T C 0.181 174.826 174.700 -0.093 0.000 1.042 381 T CA 0.080 62.149 62.100 -0.051 0.000 1.145 381 T CB 0.736 69.587 68.868 -0.028 0.000 0.982 381 T HN -0.010 nan 8.240 nan 0.000 0.544 382 K N 2.392 122.740 120.400 -0.087 0.000 2.423 382 K HA 0.564 4.884 4.320 -0.001 0.000 0.234 382 K C -0.346 176.260 176.600 0.010 0.000 1.051 382 K CA -0.233 55.970 56.287 -0.140 0.000 1.021 382 K CB 0.465 32.889 32.500 -0.127 0.000 1.474 382 K HN 0.696 nan 8.250 nan 0.000 0.474 383 A N 2.944 125.789 122.820 0.042 0.000 2.282 383 A HA 0.515 4.835 4.320 -0.001 0.000 0.319 383 A C -1.632 176.054 177.584 0.169 0.000 1.121 383 A CA -1.241 50.853 52.037 0.095 0.000 0.836 383 A CB 0.364 19.405 19.000 0.069 0.000 1.146 383 A HN 0.561 nan 8.150 nan 0.000 0.494 384 P HA 0.037 nan 4.420 nan 0.000 0.231 384 P C 0.882 178.355 177.300 0.289 0.000 1.168 384 P CA 1.296 64.553 63.100 0.261 0.000 0.779 384 P CB 0.314 32.111 31.700 0.162 0.000 0.844 385 G N 0.295 109.225 108.800 0.218 0.000 2.945 385 G HA2 0.527 4.487 3.960 -0.001 0.000 0.156 385 G HA3 0.527 4.487 3.960 -0.001 0.000 0.156 385 G C -0.673 174.371 174.900 0.240 0.000 1.375 385 G CA -0.631 44.599 45.100 0.216 0.000 1.039 385 G HN 0.042 nan 8.290 nan 0.000 0.586 386 L N 1.060 122.417 121.223 0.223 0.000 2.289 386 L HA 0.558 4.897 4.340 -0.001 0.000 0.285 386 L C 0.348 177.363 176.870 0.242 0.000 1.049 386 L CA -0.563 54.409 54.840 0.219 0.000 0.804 386 L CB 1.755 43.928 42.059 0.190 0.000 1.195 386 L HN 0.705 nan 8.230 nan 0.000 0.428 387 T N 0.061 114.721 114.554 0.176 0.000 2.865 387 T HA 0.651 5.000 4.350 -0.001 0.000 0.294 387 T C -0.954 173.824 174.700 0.130 0.000 1.119 387 T CA -0.876 61.313 62.100 0.148 0.000 1.007 387 T CB 2.529 71.441 68.868 0.074 0.000 1.225 387 T HN 0.614 nan 8.240 nan 0.000 0.515 388 Q N -0.344 119.523 119.800 0.112 0.000 2.438 388 Q HA 0.606 4.946 4.340 -0.001 0.000 0.272 388 Q C -2.047 173.996 176.000 0.072 0.000 0.994 388 Q CA -0.956 54.902 55.803 0.092 0.000 0.887 388 Q CB 2.102 30.907 28.738 0.112 0.000 1.432 388 Q HN 1.194 nan 8.270 nan 0.000 0.392 389 A N 3.578 126.433 122.820 0.058 0.000 2.305 389 A HA 0.755 5.075 4.320 -0.001 0.000 0.322 389 A C -1.308 176.322 177.584 0.076 0.000 1.187 389 A CA -0.448 51.623 52.037 0.056 0.000 0.825 389 A CB 0.732 19.754 19.000 0.037 0.000 1.164 389 A HN 0.521 nan 8.150 nan 0.000 0.498 390 L N 1.599 122.883 121.223 0.103 0.000 2.370 390 L HA 0.399 4.739 4.340 -0.001 0.000 0.266 390 L C -0.339 176.635 176.870 0.172 0.000 1.002 390 L CA -0.494 54.447 54.840 0.168 0.000 0.818 390 L CB 1.620 43.822 42.059 0.238 0.000 1.325 390 L HN 0.827 nan 8.230 nan 0.000 0.418 391 N N 0.655 119.468 118.700 0.188 0.000 2.437 391 N HA 0.325 5.065 4.740 -0.001 0.000 0.243 391 N C 0.219 175.712 175.510 -0.028 0.000 1.041 391 N CA -0.239 52.855 53.050 0.073 0.000 0.940 391 N CB 1.186 39.693 38.487 0.033 0.000 1.133 391 N HN 0.687 nan 8.380 nan 0.000 0.506 392 T N -1.131 113.372 114.554 -0.085 0.000 2.732 392 T HA 0.100 4.450 4.350 -0.001 0.000 0.287 392 T C 1.214 175.721 174.700 -0.321 0.000 0.993 392 T CA -0.496 61.434 62.100 -0.284 0.000 0.966 392 T CB 1.088 69.889 68.868 -0.111 0.000 1.047 392 T HN 0.386 nan 8.240 nan 0.000 0.527 393 K N -0.322 119.870 120.400 -0.347 0.000 2.362 393 K HA -0.100 4.220 4.320 -0.001 0.000 0.200 393 K C 0.979 177.497 176.600 -0.137 0.000 1.046 393 K CA 1.045 57.193 56.287 -0.231 0.000 0.952 393 K CB -0.187 32.201 32.500 -0.186 0.000 0.753 393 K HN 0.508 nan 8.250 nan 0.000 0.466 394 D N -0.111 120.220 120.400 -0.115 0.000 2.347 394 D HA 0.010 4.650 4.640 -0.001 0.000 0.213 394 D C 0.865 177.127 176.300 -0.062 0.000 0.985 394 D CA 1.071 55.028 54.000 -0.073 0.000 0.879 394 D CB 0.389 41.156 40.800 -0.054 0.000 0.919 394 D HN 0.465 nan 8.370 nan 0.000 0.526 395 G N 0.372 109.128 108.800 -0.075 0.000 2.160 395 G HA2 -0.115 3.845 3.960 -0.001 0.000 0.244 395 G HA3 -0.115 3.845 3.960 -0.001 0.000 0.244 395 G C 0.330 175.208 174.900 -0.037 0.000 1.022 395 G CA 0.395 45.462 45.100 -0.055 0.000 0.741 395 G HN 0.636 nan 8.290 nan 0.000 0.508 396 A N -1.438 121.361 122.820 -0.034 0.000 2.387 396 A HA 0.939 5.258 4.320 -0.001 0.000 0.298 396 A C -0.156 177.427 177.584 -0.001 0.000 1.165 396 A CA -0.297 51.730 52.037 -0.016 0.000 0.814 396 A CB 1.944 20.935 19.000 -0.015 0.000 1.357 396 A HN 1.146 nan 8.150 nan 0.000 0.443 397 V N 1.114 121.034 119.914 0.009 0.000 2.472 397 V HA 0.550 4.670 4.120 -0.001 0.000 0.290 397 V C -0.100 176.015 176.094 0.034 0.000 1.037 397 V CA -0.164 62.152 62.300 0.026 0.000 0.908 397 V CB 1.313 33.148 31.823 0.020 0.000 0.985 397 V HN 0.874 nan 8.190 nan 0.000 0.454 398 M N 5.410 125.046 119.600 0.060 0.000 2.326 398 M HA 0.644 5.123 4.480 -0.001 0.000 0.306 398 M C -1.715 174.621 176.300 0.059 0.000 1.054 398 M CA -0.466 54.870 55.300 0.060 0.000 0.922 398 M CB 1.875 34.530 32.600 0.092 0.000 1.632 398 M HN 0.423 nan 8.290 nan 0.000 0.436 399 V N 6.027 125.962 119.914 0.035 0.000 2.435 399 V HA 0.513 4.633 4.120 -0.001 0.000 0.290 399 V C -0.272 175.828 176.094 0.009 0.000 1.030 399 V CA -0.451 61.865 62.300 0.027 0.000 0.881 399 V CB 1.847 33.677 31.823 0.011 0.000 0.983 399 V HN 0.924 nan 8.190 nan 0.000 0.445 400 M N 3.452 123.059 119.600 0.011 0.000 2.311 400 M HA 0.447 4.927 4.480 -0.001 0.000 0.325 400 M C -0.357 175.883 176.300 -0.101 0.000 1.061 400 M CA -0.116 55.144 55.300 -0.067 0.000 0.957 400 M CB 2.053 34.628 32.600 -0.042 0.000 1.646 400 M HN 0.621 nan 8.290 nan 0.000 0.434 401 S N 2.526 118.088 115.700 -0.231 0.000 2.473 401 S HA 0.621 5.091 4.470 -0.001 0.000 0.307 401 S C -1.678 172.706 174.600 -0.360 0.000 1.094 401 S CA -0.452 57.653 58.200 -0.158 0.000 1.070 401 S CB 0.597 63.758 63.200 -0.064 0.000 1.019 401 S HN 0.524 nan 8.310 nan 0.000 0.480 402 Y N 2.483 122.814 120.300 0.052 0.000 2.686 402 Y HA 0.513 5.063 4.550 -0.000 0.000 0.331 402 Y C 0.941 176.884 175.900 0.071 0.000 0.996 402 Y CA -0.751 57.384 58.100 0.058 0.000 1.293 402 Y CB 1.579 40.068 38.460 0.048 0.000 1.092 402 Y HN 0.810 nan 8.280 nan 0.000 0.524 403 G N 1.846 110.739 108.800 0.154 0.000 4.885 403 G HA2 0.016 3.976 3.960 -0.001 0.000 0.263 403 G HA3 0.016 3.976 3.960 -0.001 0.000 0.263 403 G C 0.126 175.090 174.900 0.106 0.000 1.168 403 G CA -0.502 44.677 45.100 0.131 0.000 0.906 403 G HN 0.547 nan 8.290 nan 0.000 0.575 404 N N -1.034 117.736 118.700 0.116 0.000 2.171 404 N HA 0.173 4.913 4.740 -0.001 0.000 0.212 404 N C -0.033 175.527 175.510 0.084 0.000 1.184 404 N CA -0.182 52.924 53.050 0.094 0.000 0.888 404 N CB 1.135 39.681 38.487 0.098 0.000 1.038 404 N HN 0.092 nan 8.380 nan 0.000 0.517 405 S N -0.639 115.116 115.700 0.091 0.000 2.533 405 S HA 0.332 4.801 4.470 -0.001 0.000 0.271 405 S C -0.355 174.283 174.600 0.063 0.000 1.143 405 S CA -0.524 57.718 58.200 0.070 0.000 0.891 405 S CB 1.419 64.662 63.200 0.072 0.000 1.105 405 S HN 0.154 nan 8.310 nan 0.000 0.468 406 E N 1.170 121.395 120.200 0.041 0.000 2.340 406 E HA 0.115 4.465 4.350 -0.001 0.000 0.194 406 E C 0.360 176.971 176.600 0.017 0.000 0.996 406 E CA 0.105 56.521 56.400 0.027 0.000 0.869 406 E CB 0.258 29.965 29.700 0.013 0.000 0.835 406 E HN 0.479 nan 8.360 nan 0.000 0.493 407 E N 0.762 120.973 120.200 0.019 0.000 3.601 407 E HA 0.011 4.361 4.350 -0.001 0.000 0.273 407 E C 0.783 177.392 176.600 0.015 0.000 1.368 407 E CA -0.125 56.281 56.400 0.009 0.000 1.286 407 E CB 0.149 29.850 29.700 0.002 0.000 1.383 407 E HN -0.126 nan 8.360 nan 0.000 0.746 408 D N 0.056 120.459 120.400 0.004 0.000 2.412 408 D HA -0.162 4.477 4.640 -0.001 0.000 0.191 408 D C 0.224 176.532 176.300 0.014 0.000 1.019 408 D CA 1.660 55.660 54.000 0.000 0.000 0.866 408 D CB -0.124 40.669 40.800 -0.013 0.000 0.966 408 D HN 0.002 nan 8.370 nan 0.000 0.459 409 S N -0.426 115.289 115.700 0.025 0.000 2.532 409 S HA 0.298 4.768 4.470 -0.001 0.000 0.301 409 S C -0.639 174.045 174.600 0.140 0.000 1.083 409 S CA -0.941 57.304 58.200 0.076 0.000 1.025 409 S CB 1.650 64.862 63.200 0.020 0.000 1.056 409 S HN 0.000 nan 8.310 nan 0.000 0.494 410 Q N 2.147 122.083 119.800 0.226 0.000 2.293 410 Q HA 0.323 4.663 4.340 -0.001 0.000 0.251 410 Q C 0.055 176.236 176.000 0.301 0.000 0.930 410 Q CA 0.072 56.020 55.803 0.241 0.000 0.893 410 Q CB 0.733 29.636 28.738 0.274 0.000 1.215 410 Q HN 0.639 nan 8.270 nan 0.000 0.425 411 E N 0.733 121.025 120.200 0.153 0.000 2.292 411 E HA 0.230 4.580 4.350 -0.001 0.000 0.258 411 E C -0.508 176.036 176.600 -0.092 0.000 1.115 411 E CA -0.518 55.879 56.400 -0.007 0.000 0.929 411 E CB 0.665 30.350 29.700 -0.025 0.000 1.161 411 E HN 0.476 nan 8.360 nan 0.000 0.453 412 H N -0.698 118.280 119.070 -0.155 0.000 2.509 412 H HA 0.304 4.860 4.556 -0.001 0.000 0.359 412 H C -0.096 175.175 175.328 -0.096 0.000 1.253 412 H CA -0.546 55.311 56.048 -0.319 0.000 1.373 412 H CB 1.116 30.600 29.762 -0.464 0.000 1.555 412 H HN 0.429 nan 8.280 nan 0.000 0.586 413 T N -2.208 112.414 114.554 0.113 0.000 2.901 413 T HA 0.401 4.751 4.350 -0.001 0.000 0.293 413 T C 0.875 175.700 174.700 0.209 0.000 1.084 413 T CA -0.699 61.485 62.100 0.140 0.000 1.008 413 T CB 1.598 70.545 68.868 0.132 0.000 1.170 413 T HN 0.668 nan 8.240 nan 0.000 0.509 414 G N 0.104 109.022 108.800 0.197 0.000 3.284 414 G HA2 0.309 4.269 3.960 -0.001 0.000 0.236 414 G HA3 0.309 4.269 3.960 -0.001 0.000 0.236 414 G C 0.453 175.450 174.900 0.162 0.000 1.158 414 G CA -0.205 45.031 45.100 0.227 0.000 0.774 414 G HN 0.841 nan 8.290 nan 0.000 0.545 415 S N 0.658 116.476 115.700 0.196 0.000 2.562 415 S HA 0.209 4.678 4.470 -0.001 0.000 0.281 415 S C 0.932 175.673 174.600 0.235 0.000 1.333 415 S CA -0.557 57.739 58.200 0.159 0.000 1.052 415 S CB 0.445 63.735 63.200 0.149 0.000 0.884 415 S HN 0.605 nan 8.310 nan 0.000 0.506 416 Q N 2.791 122.681 119.800 0.149 0.000 2.454 416 Q HA 0.431 4.770 4.340 -0.001 0.000 0.247 416 Q C -0.490 175.680 176.000 0.284 0.000 1.028 416 Q CA -0.406 55.519 55.803 0.204 0.000 0.910 416 Q CB 0.197 29.023 28.738 0.146 0.000 1.276 416 Q HN 0.565 nan 8.270 nan 0.000 0.489 417 L N -2.276 119.169 121.223 0.370 0.000 2.403 417 L HA 0.602 4.942 4.340 -0.001 0.000 0.253 417 L C -0.417 176.545 176.870 0.153 0.000 1.045 417 L CA -1.441 53.550 54.840 0.251 0.000 0.845 417 L CB 1.537 43.736 42.059 0.233 0.000 1.447 417 L HN 0.734 nan 8.230 nan 0.000 0.411 418 R N 1.019 121.548 120.500 0.049 0.000 2.585 418 R HA 0.489 4.828 4.340 -0.001 0.000 0.275 418 R C -0.989 175.198 176.300 -0.189 0.000 1.018 418 R CA 0.191 56.267 56.100 -0.040 0.000 1.072 418 R CB 0.247 30.534 30.300 -0.021 0.000 0.953 418 R HN 0.857 nan 8.270 nan 0.000 0.419 419 I N 3.150 123.574 120.570 -0.243 0.000 2.569 419 I HA 0.582 4.752 4.170 -0.001 0.000 0.290 419 I C -1.522 174.485 176.117 -0.182 0.000 1.088 419 I CA -0.462 60.621 61.300 -0.362 0.000 1.047 419 I CB 1.965 39.577 38.000 -0.647 0.000 1.237 419 I HN 0.826 nan 8.210 nan 0.000 0.421 420 A N 5.611 128.344 122.820 -0.146 0.000 2.454 420 A HA 1.009 5.328 4.320 -0.001 0.000 0.302 420 A C -1.264 176.290 177.584 -0.051 0.000 1.079 420 A CA -0.190 51.805 52.037 -0.070 0.000 0.731 420 A CB 1.799 20.771 19.000 -0.045 0.000 1.299 420 A HN 1.103 nan 8.150 nan 0.000 0.413 421 A N 0.074 122.893 122.820 -0.001 0.000 2.569 421 A HA 0.846 5.166 4.320 -0.001 0.000 0.290 421 A C -1.706 175.945 177.584 0.111 0.000 1.136 421 A CA -0.445 51.608 52.037 0.027 0.000 0.710 421 A CB 1.308 20.307 19.000 -0.001 0.000 1.303 421 A HN 2.007 nan 8.150 nan 0.000 0.413 422 Y N -0.211 120.074 120.300 -0.024 0.000 2.482 422 Y HA 0.581 5.130 4.550 -0.001 0.000 0.334 422 Y C 0.106 175.996 175.900 -0.018 0.000 1.091 422 Y CA 0.472 58.562 58.100 -0.017 0.000 1.027 422 Y CB 1.523 39.974 38.460 -0.014 0.000 1.306 422 Y HN 2.390 nan 8.280 nan 0.000 0.446 423 G N 4.561 112.819 108.800 -0.903 0.000 2.422 423 G HA2 -0.028 3.932 3.960 -0.001 0.000 0.607 423 G HA3 -0.028 3.932 3.960 -0.001 0.000 0.607 423 G C -3.235 171.473 174.900 -0.321 0.000 1.270 423 G CA -0.802 43.907 45.100 -0.652 0.000 0.992 423 G HN 0.565 nan 8.290 nan 0.000 0.499 424 P HA 0.237 nan 4.420 nan 0.000 0.267 424 P C 0.212 177.478 177.300 -0.057 0.000 1.205 424 P CA 0.964 63.959 63.100 -0.176 0.000 0.765 424 P CB 0.206 31.839 31.700 -0.111 0.000 0.828 425 H N 1.004 120.026 119.070 -0.080 0.000 3.433 425 H HA -0.165 4.391 4.556 -0.000 0.000 0.197 425 H C 1.292 176.594 175.328 -0.043 0.000 1.059 425 H CA 0.964 56.983 56.048 -0.049 0.000 1.185 425 H CB -1.970 27.770 29.762 -0.037 0.000 1.106 425 H HN 0.589 nan 8.280 nan 0.000 0.329 426 A N 0.912 123.732 122.820 -0.000 0.000 2.070 426 A HA 0.174 4.493 4.320 -0.001 0.000 0.220 426 A C 2.510 180.098 177.584 0.006 0.000 1.159 426 A CA 1.686 53.720 52.037 -0.006 0.000 0.656 426 A CB -0.478 18.495 19.000 -0.046 0.000 0.800 426 A HN 0.557 nan 8.150 nan 0.000 0.453 427 A N 0.462 123.281 122.820 -0.002 0.000 2.131 427 A HA -0.163 4.156 4.320 -0.001 0.000 0.220 427 A C 1.566 179.169 177.584 0.032 0.000 1.158 427 A CA 1.414 53.456 52.037 0.007 0.000 0.665 427 A CB -0.533 18.463 19.000 -0.006 0.000 0.795 427 A HN 0.563 nan 8.150 nan 0.000 0.460 428 N N 0.010 118.742 118.700 0.053 0.000 2.521 428 N HA -0.039 4.701 4.740 -0.001 0.000 0.188 428 N C 1.245 176.792 175.510 0.062 0.000 1.146 428 N CA 1.266 54.356 53.050 0.068 0.000 0.893 428 N CB 0.419 38.961 38.487 0.091 0.000 0.975 428 N HN 0.591 nan 8.380 nan 0.000 0.451 429 V N -2.972 116.965 119.914 0.038 0.000 3.578 429 V HA 0.256 4.376 4.120 -0.001 0.000 0.290 429 V C 0.625 176.731 176.094 0.020 0.000 1.376 429 V CA -0.177 62.136 62.300 0.022 0.000 1.083 429 V CB -0.076 31.732 31.823 -0.024 0.000 0.911 429 V HN -0.241 nan 8.190 nan 0.000 0.433 430 V N 2.516 122.447 119.914 0.029 0.000 2.732 430 V HA 0.793 4.913 4.120 -0.001 0.000 0.297 430 V C 1.276 177.395 176.094 0.041 0.000 1.060 430 V CA 0.742 63.059 62.300 0.029 0.000 1.038 430 V CB 0.040 31.877 31.823 0.024 0.000 1.003 430 V HN 1.050 nan 8.190 nan 0.000 0.481 431 G N 3.061 111.886 108.800 0.042 0.000 2.642 431 G HA2 -0.131 3.829 3.960 -0.001 0.000 0.231 431 G HA3 -0.131 3.829 3.960 -0.001 0.000 0.231 431 G C -0.811 174.131 174.900 0.070 0.000 1.338 431 G CA -0.026 45.105 45.100 0.051 0.000 0.883 431 G HN 1.166 nan 8.290 nan 0.000 0.570 432 L N 1.607 122.876 121.223 0.077 0.000 2.290 432 L HA 0.727 5.067 4.340 -0.001 0.000 0.284 432 L C 1.078 178.019 176.870 0.118 0.000 1.078 432 L CA 1.134 56.035 54.840 0.101 0.000 0.815 432 L CB 0.989 43.100 42.059 0.087 0.000 1.162 432 L HN 1.546 nan 8.230 nan 0.000 0.435 433 T N 0.324 114.977 114.554 0.166 0.000 2.804 433 T HA 0.570 4.919 4.350 -0.001 0.000 0.290 433 T C -0.970 173.849 174.700 0.197 0.000 1.099 433 T CA -0.852 61.354 62.100 0.175 0.000 1.011 433 T CB 1.385 70.368 68.868 0.191 0.000 1.291 433 T HN 0.596 nan 8.240 nan 0.000 0.523 434 D N -1.099 119.394 120.400 0.155 0.000 2.299 434 D HA 0.322 4.962 4.640 -0.001 0.000 0.243 434 D C 1.173 177.495 176.300 0.036 0.000 0.982 434 D CA -0.657 53.373 54.000 0.051 0.000 0.924 434 D CB 2.110 42.927 40.800 0.029 0.000 1.238 434 D HN 0.667 nan 8.370 nan 0.000 0.484 435 Q N 0.196 119.860 119.800 -0.227 0.000 2.234 435 Q HA -0.164 4.176 4.340 -0.001 0.000 0.206 435 Q C 1.476 177.554 176.000 0.131 0.000 0.980 435 Q CA 2.058 57.747 55.803 -0.189 0.000 0.869 435 Q CB 0.007 28.555 28.738 -0.318 0.000 0.912 435 Q HN 0.739 nan 8.270 nan 0.000 0.436 436 T N -2.113 112.493 114.554 0.087 0.000 2.951 436 T HA -0.109 4.241 4.350 -0.001 0.000 0.268 436 T C 1.243 176.167 174.700 0.374 0.000 1.073 436 T CA 1.100 63.314 62.100 0.191 0.000 1.134 436 T CB -0.203 68.740 68.868 0.126 0.000 0.884 436 T HN 0.234 nan 8.240 nan 0.000 0.479 437 D N 1.045 121.630 120.400 0.307 0.000 2.218 437 D HA -0.042 4.598 4.640 -0.001 0.000 0.204 437 D C 1.910 178.413 176.300 0.339 0.000 0.976 437 D CA 0.642 54.843 54.000 0.335 0.000 0.853 437 D CB -0.142 40.789 40.800 0.219 0.000 0.939 437 D HN 0.294 nan 8.370 nan 0.000 0.481 438 L N 0.286 121.705 121.223 0.327 0.000 2.141 438 L HA -0.113 4.227 4.340 -0.001 0.000 0.209 438 L C 2.002 179.025 176.870 0.254 0.000 1.094 438 L CA 1.156 56.160 54.840 0.274 0.000 0.763 438 L CB -0.645 41.591 42.059 0.295 0.000 0.908 438 L HN -0.085 nan 8.230 nan 0.000 0.437 439 F N -0.737 119.294 119.950 0.135 0.000 2.102 439 F HA -0.271 4.255 4.527 -0.001 0.000 0.298 439 F C 2.030 177.748 175.800 -0.135 0.000 1.105 439 F CA 1.745 59.722 58.000 -0.037 0.000 1.239 439 F CB -0.628 38.240 39.000 -0.219 0.000 0.991 439 F HN 0.135 nan 8.300 nan 0.000 0.474 440 Y N 0.335 120.673 120.300 0.063 0.000 2.293 440 Y HA -0.170 4.379 4.550 -0.001 0.000 0.291 440 Y C 2.668 178.500 175.900 -0.113 0.000 1.137 440 Y CA 1.776 59.832 58.100 -0.073 0.000 1.202 440 Y CB -1.292 37.217 38.460 0.082 0.000 0.990 440 Y HN 0.030 nan 8.280 nan 0.000 0.537 441 T N -0.019 114.590 114.554 0.092 0.000 2.737 441 T HA -0.183 4.167 4.350 -0.001 0.000 0.265 441 T C 1.923 176.581 174.700 -0.070 0.000 1.038 441 T CA 1.619 63.733 62.100 0.024 0.000 1.144 441 T CB -0.297 68.616 68.868 0.074 0.000 0.866 441 T HN 0.288 nan 8.240 nan 0.000 0.434 442 M N 0.683 120.239 119.600 -0.073 0.000 2.175 442 M HA -0.035 4.444 4.480 -0.001 0.000 0.264 442 M C 2.410 178.598 176.300 -0.187 0.000 1.063 442 M CA 1.389 56.641 55.300 -0.081 0.000 1.119 442 M CB -0.351 32.260 32.600 0.017 0.000 1.377 442 M HN 0.121 nan 8.290 nan 0.000 0.415 443 K N 0.994 121.188 120.400 -0.343 0.000 2.002 443 K HA -0.141 4.179 4.320 -0.001 0.000 0.209 443 K C 2.037 178.503 176.600 -0.223 0.000 1.048 443 K CA 1.641 57.705 56.287 -0.373 0.000 0.930 443 K CB -0.146 31.982 32.500 -0.621 0.000 0.714 443 K HN 0.246 nan 8.250 nan 0.000 0.438 444 A N 1.003 123.707 122.820 -0.192 0.000 1.933 444 A HA -0.110 4.210 4.320 -0.001 0.000 0.218 444 A C 2.321 179.717 177.584 -0.313 0.000 1.175 444 A CA 1.936 53.861 52.037 -0.187 0.000 0.628 444 A CB -0.817 18.094 19.000 -0.148 0.000 0.814 444 A HN 0.527 nan 8.150 nan 0.000 0.444 445 A N -0.913 121.672 122.820 -0.393 0.000 1.902 445 A HA -0.002 4.318 4.320 -0.001 0.000 0.217 445 A C 1.894 179.358 177.584 -0.200 0.000 1.181 445 A CA 1.660 53.408 52.037 -0.482 0.000 0.623 445 A CB -0.443 18.397 19.000 -0.267 0.000 0.818 445 A HN 0.405 nan 8.150 nan 0.000 0.443 446 L N -1.065 120.076 121.223 -0.137 0.000 2.478 446 L HA 0.180 4.520 4.340 -0.001 0.000 0.223 446 L C 1.810 178.640 176.870 -0.066 0.000 1.140 446 L CA 1.237 56.032 54.840 -0.074 0.000 0.842 446 L CB -0.879 41.147 42.059 -0.055 0.000 0.953 446 L HN 0.707 nan 8.230 nan 0.000 0.452 447 G N -0.956 107.791 108.800 -0.089 0.000 2.143 447 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.248 447 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.248 447 G C 0.276 175.147 174.900 -0.048 0.000 0.991 447 G CA 0.252 45.317 45.100 -0.057 0.000 0.689 447 G HN 0.205 nan 8.290 nan 0.000 0.522 448 L N 0.691 121.872 121.223 -0.069 0.000 2.473 448 L HA 0.559 4.898 4.340 -0.001 0.000 0.268 448 L C 1.016 177.857 176.870 -0.047 0.000 1.215 448 L CA 0.055 54.857 54.840 -0.063 0.000 0.823 448 L CB 0.690 42.687 42.059 -0.103 0.000 1.099 448 L HN 0.481 nan 8.230 nan 0.000 0.483 449 K N 0.000 120.386 120.400 -0.024 0.000 2.780 449 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 449 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 449 K CB 0.000 32.504 32.500 0.007 0.000 1.064 449 K HN 0.000 nan 8.250 nan 0.000 0.543