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 2wtx_1_A DATA FIRST_RESID 1 DATA SEQUENCE SRLVVVSNRI APPDEHAASA GGLAVGILGA LKAAGGLWFG WSGETGNEDQ DATA SEQUENCE PLKKVKKGNI TWASFNLSEQ DLDEYYNQFS NAVLWPAFHY RLDLVQFQRP DATA SEQUENCE AWDGYLRVNA LLADKLLPLL QDDDIIWIHD YHLLPFAHEL RKRGVNNRIG DATA SEQUENCE FFLHIPFPTP EIFNALPTYD TLLEQLCDYD LLGFQTENDR LAFLDCLSNL DATA SEQUENCE TRVTTRSAKS HTAWGKAFRT EVYPIGIEPK EIAKQAAGPL PPKLAQLKAE DATA SEQUENCE LKNVQNIFSV ERLDYSKGLP ERFLAYEALL EKYPQHHGKI RYTQIAPTSR DATA SEQUENCE GDVQAYQDIR HQLENEAGRI NGKYGQLGWT PLYYLNQHFD RKLLMKIFRY DATA SEQUENCE SDVGLVTPLR DGMNLVAKEY VAAQDPANPG VLVLSQFAGA ANELTSALIV DATA SEQUENCE NPYDRDEVAA ALDRALTMSL AERISRHAEM LDVIVKNDIN HWQECFISDL DATA SEQUENCE KQIVPR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.612 174.600 0.020 0.000 1.055 1 S CA 0.000 58.208 58.200 0.013 0.000 1.107 1 S CB 0.000 63.209 63.200 0.014 0.000 0.593 2 R N 1.601 122.117 120.500 0.026 0.000 2.389 2 R HA 0.406 4.746 4.340 0.000 0.000 0.295 2 R C -0.872 175.456 176.300 0.047 0.000 1.075 2 R CA -0.255 55.864 56.100 0.033 0.000 1.005 2 R CB 0.473 30.793 30.300 0.034 0.000 0.987 2 R HN 0.443 nan 8.270 nan 0.000 0.452 3 L N 5.656 126.910 121.223 0.050 0.000 2.319 3 L HA 0.248 4.588 4.340 0.000 0.000 0.280 3 L C -1.132 175.787 176.870 0.083 0.000 1.099 3 L CA 0.019 54.906 54.840 0.079 0.000 0.828 3 L CB 1.529 43.637 42.059 0.081 0.000 1.150 3 L HN 0.322 nan 8.230 nan 0.000 0.442 4 V N 6.411 126.398 119.914 0.121 0.000 2.357 4 V HA 0.426 4.546 4.120 0.000 0.000 0.284 4 V C -0.206 175.992 176.094 0.172 0.000 1.018 4 V CA -0.659 61.720 62.300 0.133 0.000 0.841 4 V CB 1.547 33.448 31.823 0.130 0.000 0.991 4 V HN 0.546 nan 8.190 nan 0.000 0.437 5 V N 5.959 125.934 119.914 0.100 0.000 2.427 5 V HA 0.548 4.668 4.120 0.000 0.000 0.286 5 V C -0.163 176.032 176.094 0.169 0.000 1.034 5 V CA -0.478 61.833 62.300 0.017 0.000 0.893 5 V CB 1.978 33.549 31.823 -0.421 0.000 0.982 5 V HN 0.607 nan 8.190 nan 0.000 0.452 6 V N 4.302 124.358 119.914 0.238 0.000 2.540 6 V HA 0.822 4.942 4.120 0.000 0.000 0.302 6 V C -0.116 176.140 176.094 0.270 0.000 1.035 6 V CA -0.251 62.249 62.300 0.333 0.000 0.873 6 V CB 1.903 33.873 31.823 0.246 0.000 0.992 6 V HN 1.049 nan 8.190 nan 0.000 0.428 7 S N 2.670 118.556 115.700 0.310 0.000 2.638 7 S HA 0.419 4.889 4.470 0.000 0.000 0.274 7 S C 0.361 175.051 174.600 0.150 0.000 1.157 7 S CA -0.537 57.799 58.200 0.227 0.000 0.826 7 S CB 1.890 65.218 63.200 0.213 0.000 1.139 7 S HN 0.594 nan 8.310 nan 0.000 0.474 8 N N 0.511 119.233 118.700 0.036 0.000 2.081 8 N HA -0.069 4.671 4.740 0.000 0.000 0.191 8 N C 0.537 176.032 175.510 -0.025 0.000 1.053 8 N CA 0.787 53.806 53.050 -0.050 0.000 0.846 8 N CB -0.091 38.098 38.487 -0.496 0.000 1.032 8 N HN 0.602 nan 8.380 nan 0.000 0.431 9 R N 1.340 121.805 120.500 -0.059 0.000 2.390 9 R HA 0.286 4.626 4.340 0.000 0.000 0.291 9 R C -0.179 176.054 176.300 -0.111 0.000 1.070 9 R CA -0.171 55.890 56.100 -0.066 0.000 1.014 9 R CB 0.249 30.535 30.300 -0.024 0.000 1.007 9 R HN 0.339 nan 8.270 nan 0.000 0.466 10 I N 0.470 120.834 120.570 -0.344 0.000 2.797 10 I HA 0.719 4.889 4.170 0.000 0.000 0.307 10 I C -0.478 175.342 176.117 -0.495 0.000 1.033 10 I CA -1.470 59.404 61.300 -0.710 0.000 1.071 10 I CB 2.309 39.654 38.000 -1.092 0.000 1.255 10 I HN 0.680 nan 8.210 nan 0.000 0.445 11 A N 5.250 127.778 122.820 -0.487 0.000 2.404 11 A HA 0.551 4.871 4.320 0.000 0.000 0.273 11 A C -2.318 175.125 177.584 -0.236 0.000 1.144 11 A CA -1.364 50.600 52.037 -0.121 0.000 0.806 11 A CB -0.651 18.480 19.000 0.218 0.000 1.080 11 A HN 0.632 nan 8.150 nan 0.000 0.509 12 P HA 0.169 nan 4.420 nan 0.000 0.271 12 P C -2.190 174.767 177.300 -0.572 0.000 1.218 12 P CA -1.263 61.552 63.100 -0.475 0.000 0.780 12 P CB 0.394 31.871 31.700 -0.371 0.000 0.901 13 P HA -0.126 nan 4.420 nan 0.000 0.216 13 P C 0.403 177.423 177.300 -0.466 0.000 1.150 13 P CA 1.586 64.076 63.100 -1.016 0.000 0.837 13 P CB -0.000 31.011 31.700 -1.149 0.000 0.786 14 D N 0.021 120.201 120.400 -0.367 0.000 2.365 14 D HA -0.015 4.625 4.640 0.000 0.000 0.237 14 D C 0.948 177.165 176.300 -0.138 0.000 1.190 14 D CA -0.193 53.672 54.000 -0.225 0.000 0.867 14 D CB 0.394 41.066 40.800 -0.212 0.000 1.050 14 D HN 0.269 nan 8.370 nan 0.000 0.491 15 E N 2.379 122.551 120.200 -0.048 0.000 2.510 15 E HA -0.171 4.179 4.350 0.000 0.000 0.202 15 E C 0.526 177.214 176.600 0.146 0.000 1.072 15 E CA 0.871 57.299 56.400 0.047 0.000 0.883 15 E CB -0.211 29.544 29.700 0.092 0.000 0.818 15 E HN 0.644 nan 8.360 nan 0.000 0.548 16 H N -0.255 118.757 119.070 -0.096 0.000 2.548 16 H HA 0.255 4.811 4.556 0.000 0.000 0.265 16 H C 1.477 176.725 175.328 -0.133 0.000 0.969 16 H CA 0.305 56.299 56.048 -0.090 0.000 1.155 16 H CB 0.599 30.310 29.762 -0.084 0.000 1.394 16 H HN 0.333 nan 8.280 nan 0.000 0.570 17 A N 1.118 123.901 122.820 -0.062 0.000 2.275 17 A HA 0.382 4.702 4.320 0.000 0.000 0.212 17 A C 1.229 178.685 177.584 -0.213 0.000 1.201 17 A CA 0.029 51.968 52.037 -0.165 0.000 0.843 17 A CB -0.123 18.752 19.000 -0.208 0.000 0.873 17 A HN 0.275 nan 8.150 nan 0.000 0.492 18 A N -0.219 122.501 122.820 -0.165 0.000 2.407 18 A HA 0.549 4.869 4.320 0.000 0.000 0.248 18 A C 0.449 177.874 177.584 -0.266 0.000 1.082 18 A CA 0.203 52.149 52.037 -0.152 0.000 0.785 18 A CB 0.278 19.261 19.000 -0.029 0.000 1.020 18 A HN 0.373 nan 8.150 nan 0.000 0.489 19 S N 0.055 115.644 115.700 -0.185 0.000 2.532 19 S HA 0.655 5.125 4.470 0.000 0.000 0.301 19 S C 0.133 174.746 174.600 0.021 0.000 1.083 19 S CA -0.044 58.041 58.200 -0.190 0.000 1.025 19 S CB 1.174 64.268 63.200 -0.176 0.000 1.056 19 S HN 1.607 nan 8.310 nan 0.000 0.494 20 A N 2.028 124.925 122.820 0.129 0.000 2.462 20 A HA 0.655 4.975 4.320 0.000 0.000 0.243 20 A C 0.708 178.350 177.584 0.095 0.000 1.076 20 A CA 0.422 52.560 52.037 0.169 0.000 0.773 20 A CB -0.554 18.556 19.000 0.183 0.000 1.010 20 A HN 1.640 nan 8.150 nan 0.000 0.493 21 G N -0.009 108.853 108.800 0.103 0.000 2.282 21 G HA2 0.481 4.441 3.960 0.000 0.000 0.274 21 G HA3 0.481 4.441 3.960 0.000 0.000 0.274 21 G C 0.372 175.332 174.900 0.101 0.000 1.718 21 G CA 0.073 45.233 45.100 0.098 0.000 0.927 21 G HN 1.408 nan 8.290 nan 0.000 0.733 22 G N 0.390 109.262 108.800 0.120 0.000 2.448 22 G HA2 0.109 4.069 3.960 0.000 0.000 0.218 22 G HA3 0.109 4.069 3.960 0.000 0.000 0.218 22 G C 1.794 176.728 174.900 0.057 0.000 1.135 22 G CA 1.302 46.465 45.100 0.105 0.000 0.784 22 G HN 1.122 nan 8.290 nan 0.000 0.543 23 L N 0.660 121.894 121.223 0.018 0.000 2.017 23 L HA 0.065 4.405 4.340 0.000 0.000 0.208 23 L C 3.092 179.930 176.870 -0.053 0.000 1.073 23 L CA 1.892 56.639 54.840 -0.156 0.000 0.745 23 L CB -0.296 41.583 42.059 -0.302 0.000 0.894 23 L HN 0.227 nan 8.230 nan 0.000 0.432 24 A N -0.520 122.337 122.820 0.062 0.000 1.908 24 A HA -0.168 4.152 4.320 0.000 0.000 0.218 24 A C 2.207 179.902 177.584 0.186 0.000 1.181 24 A CA 2.035 54.196 52.037 0.206 0.000 0.627 24 A CB -1.120 17.964 19.000 0.140 0.000 0.818 24 A HN 0.360 nan 8.150 nan 0.000 0.445 25 V N -0.028 119.946 119.914 0.099 0.000 2.255 25 V HA -0.224 3.896 4.120 0.000 0.000 0.247 25 V C 2.860 178.958 176.094 0.006 0.000 1.051 25 V CA 2.153 64.497 62.300 0.072 0.000 1.018 25 V CB -1.615 30.246 31.823 0.064 0.000 0.641 25 V HN 0.613 nan 8.190 nan 0.000 0.445 26 G N -0.292 108.469 108.800 -0.065 0.000 2.446 26 G HA2 -0.236 3.724 3.960 0.000 0.000 0.217 26 G HA3 -0.236 3.724 3.960 0.000 0.000 0.217 26 G C 1.585 176.370 174.900 -0.192 0.000 1.168 26 G CA 1.190 46.178 45.100 -0.188 0.000 0.771 26 G HN 0.496 nan 8.290 nan 0.000 0.551 27 I N -0.069 120.344 120.570 -0.262 0.000 2.315 27 I HA -0.077 4.093 4.170 0.000 0.000 0.248 27 I C 2.560 178.387 176.117 -0.483 0.000 1.117 27 I CA 0.313 61.284 61.300 -0.547 0.000 1.404 27 I CB -0.164 37.193 38.000 -1.072 0.000 1.071 27 I HN 0.156 nan 8.210 nan 0.000 0.419 28 L N 1.267 122.386 121.223 -0.173 0.000 1.989 28 L HA -0.121 4.219 4.340 0.000 0.000 0.211 28 L C 2.428 179.297 176.870 -0.002 0.000 1.071 28 L CA 2.365 57.231 54.840 0.045 0.000 0.749 28 L CB -1.327 40.894 42.059 0.270 0.000 0.890 28 L HN 0.207 nan 8.230 nan 0.000 0.431 29 G N -1.142 107.661 108.800 0.007 0.000 2.469 29 G HA2 -0.323 3.637 3.960 0.000 0.000 0.219 29 G HA3 -0.323 3.637 3.960 0.000 0.000 0.219 29 G C 1.566 176.482 174.900 0.027 0.000 1.150 29 G CA 1.006 46.120 45.100 0.024 0.000 0.763 29 G HN 0.674 nan 8.290 nan 0.000 0.561 30 A N 0.040 122.869 122.820 0.014 0.000 1.968 30 A HA 0.248 4.568 4.320 0.000 0.000 0.217 30 A C 2.407 179.985 177.584 -0.010 0.000 1.169 30 A CA 0.997 53.080 52.037 0.076 0.000 0.638 30 A CB -0.255 18.859 19.000 0.190 0.000 0.812 30 A HN 0.362 nan 8.150 nan 0.000 0.446 31 L N -0.836 120.316 121.223 -0.119 0.000 2.109 31 L HA -0.113 4.227 4.340 0.000 0.000 0.207 31 L C 2.469 179.302 176.870 -0.062 0.000 1.086 31 L CA 1.139 55.895 54.840 -0.141 0.000 0.760 31 L CB -0.275 41.617 42.059 -0.279 0.000 0.910 31 L HN 0.330 nan 8.230 nan 0.000 0.437 32 K N -0.041 120.346 120.400 -0.021 0.000 2.103 32 K HA -0.173 4.147 4.320 0.000 0.000 0.207 32 K C 2.154 178.770 176.600 0.026 0.000 1.048 32 K CA 1.434 57.732 56.287 0.019 0.000 0.930 32 K CB -0.193 32.335 32.500 0.047 0.000 0.716 32 K HN 0.301 nan 8.250 nan 0.000 0.444 33 A N 1.130 123.969 122.820 0.033 0.000 1.872 33 A HA 0.002 4.323 4.320 0.000 0.000 0.214 33 A C 2.278 179.882 177.584 0.033 0.000 1.187 33 A CA 1.648 53.711 52.037 0.044 0.000 0.614 33 A CB -0.440 18.600 19.000 0.068 0.000 0.826 33 A HN 0.312 nan 8.150 nan 0.000 0.442 34 A N -1.512 121.323 122.820 0.025 0.000 1.911 34 A HA 0.471 4.791 4.320 0.000 0.000 0.212 34 A C 1.538 179.125 177.584 0.006 0.000 1.189 34 A CA 1.339 53.388 52.037 0.021 0.000 0.639 34 A CB -0.969 18.052 19.000 0.035 0.000 0.839 34 A HN 2.175 nan 8.150 nan 0.000 0.449 35 G N -2.635 106.155 108.800 -0.016 0.000 2.716 35 G HA2 0.474 4.435 3.960 0.000 0.000 0.686 35 G HA3 0.474 4.435 3.960 0.000 0.000 0.686 35 G C 0.355 175.234 174.900 -0.035 0.000 1.337 35 G CA -0.125 44.958 45.100 -0.028 0.000 0.829 35 G HN 2.307 nan 8.290 nan 0.000 0.599 36 G N -0.440 108.331 108.800 -0.049 0.000 2.352 36 G HA2 0.523 4.483 3.960 0.000 0.000 0.283 36 G HA3 0.523 4.483 3.960 0.000 0.000 0.283 36 G C -1.297 173.575 174.900 -0.045 0.000 1.308 36 G CA -0.142 44.939 45.100 -0.032 0.000 0.892 36 G HN 1.833 nan 8.290 nan 0.000 0.504 37 L N 0.280 121.504 121.223 0.002 0.000 2.296 37 L HA 0.668 5.008 4.340 0.000 0.000 0.286 37 L C -1.181 175.754 176.870 0.109 0.000 1.023 37 L CA -0.776 54.095 54.840 0.052 0.000 0.812 37 L CB 1.363 43.480 42.059 0.097 0.000 1.223 37 L HN 0.706 nan 8.230 nan 0.000 0.421 38 W N 6.924 128.141 121.300 -0.138 0.000 2.294 38 W HA 0.305 4.965 4.660 0.000 0.000 0.314 38 W C -1.508 175.048 176.519 0.062 0.000 1.044 38 W CA -1.493 55.773 57.345 -0.132 0.000 1.284 38 W CB 1.088 30.291 29.460 -0.427 0.000 1.231 38 W HN 0.373 nan 8.180 nan 0.000 0.419 39 F N 5.413 125.601 119.950 0.396 0.000 2.411 39 F HA 0.732 5.259 4.527 0.000 0.000 0.352 39 F C 0.301 176.257 175.800 0.258 0.000 1.123 39 F CA 0.087 58.252 58.000 0.276 0.000 1.044 39 F CB 1.024 40.193 39.000 0.281 0.000 1.135 39 F HN 0.404 nan 8.300 nan 0.000 0.461 40 G N 4.078 112.609 108.800 -0.448 0.000 2.523 40 G HA2 0.198 4.158 3.960 0.000 0.000 0.291 40 G HA3 0.198 4.158 3.960 0.000 0.000 0.291 40 G C -2.511 171.622 174.900 -1.277 0.000 1.450 40 G CA -0.965 43.797 45.100 -0.563 0.000 0.790 40 G HN 0.709 nan 8.290 nan 0.000 0.496 41 W N 1.698 122.201 121.300 -1.329 0.000 2.253 41 W HA 0.435 5.095 4.660 0.000 0.000 0.322 41 W C 1.627 177.661 176.519 -0.808 0.000 1.342 41 W CA 0.043 56.583 57.345 -1.341 0.000 1.218 41 W CB 1.367 30.435 29.460 -0.654 0.000 1.205 41 W HN 0.721 nan 8.180 nan 0.000 0.551 42 S N 3.338 118.472 115.700 -0.943 0.000 2.447 42 S HA 0.052 4.522 4.470 0.000 0.000 0.233 42 S C 1.596 175.542 174.600 -1.091 0.000 1.006 42 S CA 0.996 58.698 58.200 -0.830 0.000 0.957 42 S CB -0.484 62.380 63.200 -0.561 0.000 0.773 42 S HN 1.707 nan 8.310 nan 0.000 0.507 43 G N 0.640 108.220 108.800 -2.033 0.000 2.176 43 G HA2 -0.164 3.796 3.960 0.000 0.000 0.232 43 G HA3 -0.164 3.796 3.960 0.000 0.000 0.232 43 G C -0.287 173.818 174.900 -1.324 0.000 0.986 43 G CA 0.112 43.920 45.100 -2.154 0.000 0.643 43 G HN 0.616 nan 8.290 nan 0.000 0.522 44 E N 1.012 120.695 120.200 -0.862 0.000 2.221 44 E HA 0.575 4.925 4.350 0.000 0.000 0.268 44 E C 0.235 176.885 176.600 0.082 0.000 0.933 44 E CA -0.071 56.159 56.400 -0.283 0.000 0.809 44 E CB 1.607 31.168 29.700 -0.231 0.000 1.190 44 E HN 0.448 nan 8.360 nan 0.000 0.406 45 T N -1.468 113.154 114.554 0.112 0.000 2.922 45 T HA 0.751 5.101 4.350 0.000 0.000 0.285 45 T C 0.421 175.171 174.700 0.083 0.000 1.005 45 T CA -0.253 61.942 62.100 0.158 0.000 1.061 45 T CB 1.579 70.525 68.868 0.130 0.000 1.007 45 T HN 0.705 nan 8.240 nan 0.000 0.502 46 G N 1.153 110.005 108.800 0.086 0.000 2.313 46 G HA2 0.235 4.195 3.960 0.000 0.000 0.296 46 G HA3 0.235 4.195 3.960 0.000 0.000 0.296 46 G C -1.266 173.665 174.900 0.052 0.000 1.356 46 G CA -1.144 43.986 45.100 0.051 0.000 0.833 46 G HN 0.897 nan 8.290 nan 0.000 0.552 47 N N -0.115 118.605 118.700 0.034 0.000 2.356 47 N HA -0.017 4.723 4.740 0.000 0.000 0.252 47 N C 1.002 176.533 175.510 0.036 0.000 1.241 47 N CA 0.609 53.676 53.050 0.027 0.000 0.861 47 N CB 1.155 39.652 38.487 0.017 0.000 1.075 47 N HN 0.622 nan 8.380 nan 0.000 0.461 48 E N 1.308 121.523 120.200 0.025 0.000 2.418 48 E HA -0.071 4.280 4.350 0.000 0.000 0.197 48 E C 0.169 176.785 176.600 0.026 0.000 1.026 48 E CA 0.606 57.020 56.400 0.024 0.000 0.862 48 E CB 0.299 29.988 29.700 -0.017 0.000 0.799 48 E HN 0.542 nan 8.360 nan 0.000 0.518 49 D N 0.677 121.089 120.400 0.021 0.000 2.348 49 D HA -0.060 4.581 4.640 0.000 0.000 0.211 49 D C 0.383 176.700 176.300 0.029 0.000 0.998 49 D CA 0.238 54.251 54.000 0.020 0.000 0.873 49 D CB 0.058 40.864 40.800 0.010 0.000 0.925 49 D HN 0.345 nan 8.370 nan 0.000 0.524 50 Q N 2.041 121.860 119.800 0.033 0.000 2.479 50 Q HA 0.152 4.492 4.340 0.000 0.000 0.267 50 Q C -2.181 173.847 176.000 0.046 0.000 1.071 50 Q CA -1.058 54.764 55.803 0.032 0.000 0.935 50 Q CB -0.731 28.021 28.738 0.023 0.000 1.295 50 Q HN 0.018 nan 8.270 nan 0.000 0.476 51 P HA 0.062 nan 4.420 nan 0.000 0.271 51 P C -0.427 176.911 177.300 0.063 0.000 1.216 51 P CA -0.559 62.571 63.100 0.049 0.000 0.776 51 P CB 0.451 32.170 31.700 0.032 0.000 0.881 52 L N 2.204 123.486 121.223 0.099 0.000 2.653 52 L HA -0.074 4.266 4.340 0.000 0.000 0.288 52 L C 1.153 178.058 176.870 0.058 0.000 1.243 52 L CA 1.006 55.913 54.840 0.113 0.000 0.906 52 L CB -1.058 41.105 42.059 0.174 0.000 1.154 52 L HN 0.489 nan 8.230 nan 0.000 0.498 53 K N 4.506 124.916 120.400 0.017 0.000 2.248 53 K HA 0.318 4.638 4.320 0.000 0.000 0.281 53 K C -0.696 175.914 176.600 0.018 0.000 1.054 53 K CA -0.361 55.916 56.287 -0.016 0.000 0.903 53 K CB 0.499 32.948 32.500 -0.085 0.000 1.077 53 K HN 0.434 nan 8.250 nan 0.000 0.474 54 K N 3.377 123.799 120.400 0.036 0.000 2.323 54 K HA 0.441 4.761 4.320 0.000 0.000 0.259 54 K C -1.328 175.314 176.600 0.070 0.000 0.947 54 K CA -0.995 55.342 56.287 0.083 0.000 0.819 54 K CB 2.080 34.636 32.500 0.094 0.000 1.109 54 K HN 0.267 nan 8.250 nan 0.000 0.429 55 V N 2.630 122.625 119.914 0.135 0.000 2.760 55 V HA 0.375 4.495 4.120 0.000 0.000 0.309 55 V C -0.834 175.434 176.094 0.290 0.000 1.077 55 V CA -0.977 61.394 62.300 0.118 0.000 0.910 55 V CB 2.125 33.921 31.823 -0.045 0.000 1.008 55 V HN 0.676 nan 8.190 nan 0.000 0.424 56 K N 3.291 123.819 120.400 0.214 0.000 2.376 56 K HA 0.678 4.998 4.320 0.000 0.000 0.257 56 K C -1.119 175.617 176.600 0.227 0.000 0.939 56 K CA -0.720 55.710 56.287 0.238 0.000 0.809 56 K CB 1.443 34.026 32.500 0.138 0.000 1.121 56 K HN 0.672 nan 8.250 nan 0.000 0.425 57 K N 2.964 123.557 120.400 0.321 0.000 2.604 57 K HA 0.341 4.661 4.320 0.000 0.000 0.247 57 K C 0.014 176.724 176.600 0.184 0.000 0.956 57 K CA -0.208 56.229 56.287 0.249 0.000 0.896 57 K CB 1.714 34.411 32.500 0.327 0.000 1.131 57 K HN 0.920 nan 8.250 nan 0.000 0.440 58 G N 3.200 112.069 108.800 0.115 0.000 2.591 58 G HA2 -0.428 3.532 3.960 0.000 0.000 0.298 58 G HA3 -0.428 3.532 3.960 0.000 0.000 0.298 58 G C 0.475 175.413 174.900 0.063 0.000 1.195 58 G CA 0.685 45.833 45.100 0.080 0.000 0.989 58 G HN 0.753 nan 8.290 nan 0.000 0.551 59 N N 1.206 119.932 118.700 0.044 0.000 2.398 59 N HA 0.218 4.958 4.740 0.000 0.000 0.188 59 N C 0.667 176.168 175.510 -0.014 0.000 1.122 59 N CA 0.694 53.756 53.050 0.019 0.000 0.866 59 N CB -0.059 38.437 38.487 0.014 0.000 0.970 59 N HN 0.715 nan 8.380 nan 0.000 0.462 60 I N 0.437 120.991 120.570 -0.027 0.000 2.404 60 I HA 0.256 4.426 4.170 0.000 0.000 0.293 60 I C -0.492 175.568 176.117 -0.095 0.000 0.992 60 I CA -0.638 60.562 61.300 -0.166 0.000 1.149 60 I CB 1.966 39.719 38.000 -0.411 0.000 1.315 60 I HN -0.182 nan 8.210 nan 0.000 0.446 61 T N 4.720 119.215 114.554 -0.099 0.000 2.807 61 T HA 0.368 4.718 4.350 0.000 0.000 0.279 61 T C -0.750 173.964 174.700 0.024 0.000 0.993 61 T CA -0.473 61.666 62.100 0.066 0.000 0.970 61 T CB 0.996 69.919 68.868 0.092 0.000 0.950 61 T HN 0.345 nan 8.240 nan 0.000 0.441 62 W N 1.846 123.191 121.300 0.075 0.000 2.417 62 W HA 0.620 5.280 4.660 0.000 0.000 0.317 62 W C -0.092 176.443 176.519 0.028 0.000 1.121 62 W CA -1.071 56.291 57.345 0.027 0.000 1.208 62 W CB 1.365 30.762 29.460 -0.105 0.000 1.253 62 W HN 0.628 nan 8.180 nan 0.000 0.533 63 A N 2.839 125.809 122.820 0.250 0.000 2.409 63 A HA 0.511 4.832 4.320 0.000 0.000 0.300 63 A C -0.304 177.309 177.584 0.048 0.000 1.273 63 A CA -0.451 51.713 52.037 0.211 0.000 0.774 63 A CB 0.554 19.765 19.000 0.350 0.000 1.144 63 A HN 0.419 nan 8.150 nan 0.000 0.472 64 S N 1.621 117.278 115.700 -0.072 0.000 2.549 64 S HA 0.893 5.363 4.470 0.000 0.000 0.297 64 S C -0.333 174.140 174.600 -0.212 0.000 1.115 64 S CA -0.614 57.395 58.200 -0.317 0.000 1.059 64 S CB 0.950 63.918 63.200 -0.386 0.000 1.046 64 S HN 1.134 nan 8.310 nan 0.000 0.506 65 F N -0.048 119.783 119.950 -0.198 0.000 2.575 65 F HA 0.705 5.232 4.527 0.000 0.000 0.330 65 F C -0.276 175.543 175.800 0.032 0.000 1.056 65 F CA -1.356 56.591 58.000 -0.089 0.000 0.964 65 F CB 0.711 39.636 39.000 -0.125 0.000 1.258 65 F HN 0.416 nan 8.300 nan 0.000 0.484 66 N N 1.225 120.116 118.700 0.320 0.000 2.489 66 N HA 0.499 5.239 4.740 0.000 0.000 0.284 66 N C -1.359 174.390 175.510 0.398 0.000 1.158 66 N CA -0.413 52.840 53.050 0.339 0.000 0.965 66 N CB 1.776 40.358 38.487 0.158 0.000 1.195 66 N HN 0.358 nan 8.380 nan 0.000 0.506 67 L N 0.501 121.941 121.223 0.363 0.000 2.342 67 L HA 0.384 4.724 4.340 0.000 0.000 0.271 67 L C 0.926 177.853 176.870 0.095 0.000 1.008 67 L CA -0.674 54.232 54.840 0.110 0.000 0.818 67 L CB 1.342 43.325 42.059 -0.126 0.000 1.296 67 L HN 0.679 nan 8.230 nan 0.000 0.427 68 S N 0.921 116.642 115.700 0.035 0.000 2.608 68 S HA 0.184 4.654 4.470 0.000 0.000 0.261 68 S C 0.941 175.568 174.600 0.046 0.000 1.314 68 S CA -0.273 57.950 58.200 0.038 0.000 0.992 68 S CB 0.683 63.892 63.200 0.015 0.000 0.935 68 S HN 0.614 nan 8.310 nan 0.000 0.564 69 E N 0.197 120.426 120.200 0.049 0.000 2.085 69 E HA -0.221 4.129 4.350 0.000 0.000 0.194 69 E C 2.156 178.789 176.600 0.055 0.000 0.994 69 E CA 1.357 57.791 56.400 0.057 0.000 0.801 69 E CB -0.182 29.547 29.700 0.048 0.000 0.743 69 E HN 0.765 nan 8.360 nan 0.000 0.453 70 Q N 0.547 120.372 119.800 0.041 0.000 2.119 70 Q HA -0.193 4.147 4.340 0.000 0.000 0.201 70 Q C 1.195 177.228 176.000 0.055 0.000 0.972 70 Q CA 1.372 57.200 55.803 0.042 0.000 0.847 70 Q CB 0.184 28.938 28.738 0.026 0.000 0.903 70 Q HN 0.218 nan 8.270 nan 0.000 0.433 71 D N 0.435 120.858 120.400 0.039 0.000 2.162 71 D HA -0.118 4.522 4.640 0.000 0.000 0.203 71 D C 1.890 178.267 176.300 0.129 0.000 0.967 71 D CA 0.447 54.474 54.000 0.045 0.000 0.840 71 D CB -0.120 40.649 40.800 -0.052 0.000 0.972 71 D HN 0.215 nan 8.370 nan 0.000 0.482 72 L N 0.985 122.257 121.223 0.081 0.000 2.046 72 L HA -0.170 4.170 4.340 0.000 0.000 0.208 72 L C 1.728 178.711 176.870 0.189 0.000 1.077 72 L CA 1.792 56.693 54.840 0.102 0.000 0.747 72 L CB -0.293 41.799 42.059 0.054 0.000 0.896 72 L HN -0.164 nan 8.230 nan 0.000 0.432 73 D N -0.759 119.725 120.400 0.140 0.000 2.097 73 D HA -0.207 4.433 4.640 0.000 0.000 0.197 73 D C 1.996 178.380 176.300 0.140 0.000 0.984 73 D CA 1.809 55.885 54.000 0.125 0.000 0.826 73 D CB 0.044 40.899 40.800 0.090 0.000 0.973 73 D HN 0.550 nan 8.370 nan 0.000 0.460 74 E N -1.490 118.805 120.200 0.159 0.000 2.060 74 E HA -0.099 4.251 4.350 0.000 0.000 0.189 74 E C 1.907 178.676 176.600 0.282 0.000 0.974 74 E CA 0.557 57.064 56.400 0.178 0.000 0.808 74 E CB -0.221 29.559 29.700 0.134 0.000 0.768 74 E HN 0.467 nan 8.360 nan 0.000 0.453 75 Y N -0.265 120.143 120.300 0.180 0.000 2.206 75 Y HA -0.197 4.353 4.550 0.000 0.000 0.292 75 Y C 2.017 178.139 175.900 0.371 0.000 1.123 75 Y CA 1.230 59.503 58.100 0.288 0.000 1.142 75 Y CB -0.157 38.395 38.460 0.153 0.000 1.006 75 Y HN 0.033 nan 8.280 nan 0.000 0.518 76 Y N 0.684 120.924 120.300 -0.101 0.000 2.222 76 Y HA 0.080 4.630 4.550 0.000 0.000 0.290 76 Y C 2.014 177.884 175.900 -0.050 0.000 1.123 76 Y CA 1.875 59.833 58.100 -0.237 0.000 1.120 76 Y CB -0.809 37.504 38.460 -0.245 0.000 1.060 76 Y HN 0.129 nan 8.280 nan 0.000 0.508 77 N N -0.530 118.133 118.700 -0.062 0.000 2.216 77 N HA -0.136 4.604 4.740 0.000 0.000 0.183 77 N C 1.687 177.153 175.510 -0.074 0.000 1.017 77 N CA 1.374 54.333 53.050 -0.152 0.000 0.861 77 N CB 0.029 38.518 38.487 0.004 0.000 0.986 77 N HN 0.495 nan 8.380 nan 0.000 0.428 78 Q N -0.457 119.357 119.800 0.022 0.000 2.123 78 Q HA 0.034 4.374 4.340 0.000 0.000 0.193 78 Q C 1.452 177.480 176.000 0.047 0.000 0.981 78 Q CA 0.661 56.494 55.803 0.050 0.000 0.833 78 Q CB -0.176 28.619 28.738 0.094 0.000 0.914 78 Q HN 0.261 nan 8.270 nan 0.000 0.484 79 F N 1.280 121.233 119.950 0.005 0.000 2.113 79 F HA -0.162 4.365 4.527 0.000 0.000 0.297 79 F C 2.429 178.186 175.800 -0.072 0.000 1.103 79 F CA 1.431 59.417 58.000 -0.023 0.000 1.248 79 F CB 0.002 38.999 39.000 -0.005 0.000 0.999 79 F HN -0.030 nan 8.300 nan 0.000 0.475 80 S N 0.270 116.005 115.700 0.059 0.000 2.357 80 S HA -0.145 4.326 4.470 0.000 0.000 0.221 80 S C 1.597 176.200 174.600 0.005 0.000 1.031 80 S CA 1.425 59.652 58.200 0.044 0.000 0.982 80 S CB -0.358 62.852 63.200 0.017 0.000 0.853 80 S HN 0.380 nan 8.310 nan 0.000 0.458 81 N N 1.045 119.679 118.700 -0.111 0.000 2.415 81 N HA 0.226 4.966 4.740 0.000 0.000 0.176 81 N C 0.937 176.480 175.510 0.055 0.000 1.042 81 N CA 0.795 53.776 53.050 -0.114 0.000 0.902 81 N CB 0.004 38.265 38.487 -0.377 0.000 0.986 81 N HN 0.397 nan 8.380 nan 0.000 0.447 82 A N -0.773 122.049 122.820 0.002 0.000 2.545 82 A HA 0.416 4.736 4.320 0.000 0.000 0.263 82 A C 1.276 178.831 177.584 -0.047 0.000 1.202 82 A CA -0.113 51.949 52.037 0.041 0.000 0.959 82 A CB 0.533 19.555 19.000 0.036 0.000 1.124 82 A HN 0.017 nan 8.150 nan 0.000 0.543 83 V N -1.034 118.766 119.914 -0.191 0.000 3.134 83 V HA 0.105 4.225 4.120 0.000 0.000 0.222 83 V C 2.124 178.034 176.094 -0.306 0.000 1.247 83 V CA 0.666 62.764 62.300 -0.337 0.000 1.281 83 V CB -0.638 30.701 31.823 -0.807 0.000 1.169 83 V HN 0.428 nan 8.190 nan 0.000 0.512 84 L N -0.327 120.647 121.223 -0.415 0.000 2.027 84 L HA -0.146 4.194 4.340 0.000 0.000 0.206 84 L C 2.434 179.115 176.870 -0.315 0.000 1.074 84 L CA 2.121 56.711 54.840 -0.417 0.000 0.745 84 L CB -0.484 41.307 42.059 -0.447 0.000 0.898 84 L HN 0.571 nan 8.230 nan 0.000 0.433 85 W N 2.851 123.923 121.300 -0.380 0.000 2.333 85 W HA -0.140 4.520 4.660 0.000 0.000 0.316 85 W C -0.688 175.905 176.519 0.124 0.000 1.215 85 W CA 1.818 59.027 57.345 -0.228 0.000 1.278 85 W CB -1.379 27.958 29.460 -0.205 0.000 1.154 85 W HN 0.109 nan 8.180 nan 0.000 0.486 86 P HA -0.127 nan 4.420 nan 0.000 0.216 86 P C 1.640 178.999 177.300 0.099 0.000 1.153 86 P CA 2.953 66.201 63.100 0.246 0.000 0.844 86 P CB -0.399 31.413 31.700 0.186 0.000 0.787 87 A N -0.240 122.609 122.820 0.049 0.000 1.883 87 A HA -0.170 4.150 4.320 0.000 0.000 0.217 87 A C 2.192 179.786 177.584 0.018 0.000 1.186 87 A CA 1.514 53.562 52.037 0.018 0.000 0.624 87 A CB -1.922 17.099 19.000 0.035 0.000 0.822 87 A HN 0.141 nan 8.150 nan 0.000 0.444 88 F N -1.385 118.411 119.950 -0.257 0.000 2.451 88 F HA -0.112 4.415 4.527 0.000 0.000 0.299 88 F C 1.658 177.202 175.800 -0.427 0.000 1.101 88 F CA 0.866 58.642 58.000 -0.373 0.000 1.436 88 F CB -0.066 38.695 39.000 -0.399 0.000 1.074 88 F HN 0.322 nan 8.300 nan 0.000 0.553 89 H N -2.054 116.975 119.070 -0.068 0.000 2.507 89 H HA 0.154 4.711 4.556 0.000 0.000 0.294 89 H C -0.652 174.810 175.328 0.223 0.000 1.064 89 H CA -0.322 55.730 56.048 0.005 0.000 1.138 89 H CB -0.549 29.062 29.762 -0.251 0.000 1.515 89 H HN 0.127 nan 8.280 nan 0.000 0.547 90 Y N 0.008 120.287 120.300 -0.036 0.000 3.689 90 Y HA -0.264 4.286 4.550 0.000 0.000 0.221 90 Y C -0.009 175.868 175.900 -0.039 0.000 1.247 90 Y CA -0.076 57.992 58.100 -0.052 0.000 1.671 90 Y CB -0.999 37.418 38.460 -0.072 0.000 1.521 90 Y HN 0.286 nan 8.280 nan 0.000 0.632 91 R N 0.507 121.048 120.500 0.068 0.000 2.748 91 R HA 0.248 4.588 4.340 0.000 0.000 0.283 91 R C 0.723 176.992 176.300 -0.052 0.000 1.507 91 R CA -0.510 55.587 56.100 -0.005 0.000 1.666 91 R CB 0.432 30.706 30.300 -0.043 0.000 1.237 91 R HN 0.199 nan 8.270 nan 0.000 0.633 92 L N 1.642 122.827 121.223 -0.062 0.000 2.127 92 L HA -0.195 4.145 4.340 0.000 0.000 0.211 92 L C 2.023 178.847 176.870 -0.077 0.000 1.089 92 L CA 1.933 56.725 54.840 -0.080 0.000 0.757 92 L CB -0.487 41.515 42.059 -0.094 0.000 0.899 92 L HN 0.454 nan 8.230 nan 0.000 0.434 93 D N -1.584 118.768 120.400 -0.079 0.000 2.309 93 D HA -0.214 4.426 4.640 0.000 0.000 0.212 93 D C 1.748 177.988 176.300 -0.099 0.000 0.968 93 D CA 0.796 54.747 54.000 -0.082 0.000 0.882 93 D CB 0.024 40.774 40.800 -0.083 0.000 0.918 93 D HN 0.228 nan 8.370 nan 0.000 0.503 94 L N 0.950 122.097 121.223 -0.126 0.000 2.616 94 L HA 0.164 4.504 4.340 0.000 0.000 0.229 94 L C 0.894 177.720 176.870 -0.074 0.000 1.110 94 L CA -0.125 54.625 54.840 -0.150 0.000 0.884 94 L CB 0.131 42.002 42.059 -0.312 0.000 1.115 94 L HN -0.003 nan 8.230 nan 0.000 0.481 95 V N 0.736 120.618 119.914 -0.054 0.000 2.655 95 V HA 0.154 4.274 4.120 0.000 0.000 0.300 95 V C 0.080 176.173 176.094 -0.002 0.000 1.044 95 V CA -0.093 62.190 62.300 -0.030 0.000 1.095 95 V CB 0.780 32.575 31.823 -0.047 0.000 0.952 95 V HN 0.325 nan 8.190 nan 0.000 0.485 96 Q N 6.251 126.059 119.800 0.013 0.000 2.849 96 Q HA 0.324 4.664 4.340 0.000 0.000 0.289 96 Q C -0.767 175.274 176.000 0.069 0.000 1.012 96 Q CA -0.214 55.612 55.803 0.038 0.000 0.899 96 Q CB 1.118 29.869 28.738 0.022 0.000 1.235 96 Q HN 0.897 nan 8.270 nan 0.000 0.457 97 F N 2.127 122.061 119.950 -0.027 0.000 2.456 97 F HA 0.195 4.722 4.527 0.000 0.000 0.358 97 F C -0.035 175.806 175.800 0.068 0.000 1.095 97 F CA 0.451 58.463 58.000 0.020 0.000 1.216 97 F CB 0.612 39.608 39.000 -0.008 0.000 1.125 97 F HN 0.188 nan 8.300 nan 0.000 0.549 98 Q N 5.905 125.343 119.800 -0.604 0.000 2.377 98 Q HA 0.302 4.642 4.340 0.000 0.000 0.279 98 Q C 0.466 176.090 176.000 -0.627 0.000 1.049 98 Q CA -1.023 54.540 55.803 -0.401 0.000 0.825 98 Q CB 2.381 31.046 28.738 -0.121 0.000 1.401 98 Q HN 0.696 nan 8.270 nan 0.000 0.404 99 R N 0.667 120.993 120.500 -0.290 0.000 2.092 99 R HA -0.084 4.256 4.340 0.000 0.000 0.231 99 R C -0.991 175.315 176.300 0.010 0.000 1.119 99 R CA 1.304 57.354 56.100 -0.084 0.000 0.970 99 R CB -0.851 29.522 30.300 0.121 0.000 0.864 99 R HN 0.431 nan 8.270 nan 0.000 0.440 100 P HA -0.083 nan 4.420 nan 0.000 0.218 100 P C 0.901 178.219 177.300 0.030 0.000 1.149 100 P CA 1.431 64.543 63.100 0.020 0.000 0.817 100 P CB 0.009 31.720 31.700 0.018 0.000 0.785 101 A N -0.970 121.866 122.820 0.025 0.000 1.898 101 A HA -0.171 4.149 4.320 0.000 0.000 0.216 101 A C 2.197 179.870 177.584 0.149 0.000 1.181 101 A CA 0.999 53.108 52.037 0.120 0.000 0.620 101 A CB -1.881 17.212 19.000 0.154 0.000 0.819 101 A HN 0.302 nan 8.150 nan 0.000 0.442 102 W N 1.294 122.494 121.300 -0.167 0.000 2.355 102 W HA -0.189 4.471 4.660 0.000 0.000 0.309 102 W C 0.976 177.408 176.519 -0.145 0.000 1.206 102 W CA 1.834 58.969 57.345 -0.349 0.000 1.284 102 W CB -0.234 29.122 29.460 -0.173 0.000 1.145 102 W HN 0.402 nan 8.180 nan 0.000 0.502 103 D N 0.117 120.441 120.400 -0.128 0.000 2.149 103 D HA -0.139 4.501 4.640 0.000 0.000 0.198 103 D C 2.314 178.501 176.300 -0.188 0.000 0.990 103 D CA 1.953 55.822 54.000 -0.218 0.000 0.839 103 D CB -1.057 39.709 40.800 -0.057 0.000 0.948 103 D HN 0.331 nan 8.370 nan 0.000 0.460 104 G N -0.244 108.514 108.800 -0.070 0.000 2.408 104 G HA2 -0.292 3.668 3.960 0.000 0.000 0.217 104 G HA3 -0.292 3.668 3.960 0.000 0.000 0.217 104 G C 1.574 176.493 174.900 0.031 0.000 1.150 104 G CA 0.416 45.511 45.100 -0.008 0.000 0.776 104 G HN 0.263 nan 8.290 nan 0.000 0.542 105 Y N 1.278 121.518 120.300 -0.100 0.000 2.128 105 Y HA -0.120 4.431 4.550 0.000 0.000 0.284 105 Y C 2.540 178.328 175.900 -0.186 0.000 1.154 105 Y CA 1.554 59.632 58.100 -0.036 0.000 1.149 105 Y CB -0.242 38.028 38.460 -0.318 0.000 0.976 105 Y HN 0.114 nan 8.280 nan 0.000 0.505 106 L N -0.284 120.682 121.223 -0.427 0.000 2.093 106 L HA -0.186 4.154 4.340 0.000 0.000 0.208 106 L C 2.717 179.406 176.870 -0.302 0.000 1.085 106 L CA 1.632 56.191 54.840 -0.469 0.000 0.755 106 L CB -0.596 41.108 42.059 -0.592 0.000 0.904 106 L HN 0.156 nan 8.230 nan 0.000 0.435 107 R N 0.365 120.720 120.500 -0.242 0.000 2.073 107 R HA -0.172 4.168 4.340 0.000 0.000 0.234 107 R C 2.377 178.550 176.300 -0.212 0.000 1.134 107 R CA 1.921 57.909 56.100 -0.186 0.000 0.952 107 R CB -0.340 29.878 30.300 -0.137 0.000 0.850 107 R HN 0.300 nan 8.270 nan 0.000 0.433 108 V N 0.846 120.598 119.914 -0.271 0.000 2.515 108 V HA -0.166 3.954 4.120 0.000 0.000 0.250 108 V C 1.657 177.540 176.094 -0.352 0.000 1.058 108 V CA 1.981 64.036 62.300 -0.408 0.000 1.064 108 V CB -0.580 30.820 31.823 -0.705 0.000 0.675 108 V HN 0.406 nan 8.190 nan 0.000 0.461 109 N N 0.826 119.357 118.700 -0.283 0.000 2.104 109 N HA -0.142 4.598 4.740 0.000 0.000 0.190 109 N C 1.951 177.437 175.510 -0.040 0.000 1.024 109 N CA 1.830 54.841 53.050 -0.065 0.000 0.853 109 N CB -0.251 38.174 38.487 -0.103 0.000 1.008 109 N HN 0.659 nan 8.380 nan 0.000 0.424 110 A N 2.167 124.902 122.820 -0.143 0.000 1.930 110 A HA -0.072 4.248 4.320 0.000 0.000 0.217 110 A C 2.238 179.740 177.584 -0.137 0.000 1.175 110 A CA 0.839 52.782 52.037 -0.155 0.000 0.627 110 A CB -0.602 18.308 19.000 -0.150 0.000 0.815 110 A HN 0.393 nan 8.150 nan 0.000 0.443 111 L N -1.452 119.688 121.223 -0.139 0.000 2.240 111 L HA 0.031 4.371 4.340 0.000 0.000 0.211 111 L C 1.954 178.760 176.870 -0.107 0.000 1.106 111 L CA 1.431 56.193 54.840 -0.129 0.000 0.793 111 L CB -0.771 41.201 42.059 -0.146 0.000 0.927 111 L HN 0.342 nan 8.230 nan 0.000 0.446 112 L N 1.047 122.223 121.223 -0.079 0.000 2.093 112 L HA -0.104 4.236 4.340 0.000 0.000 0.208 112 L C 3.155 180.172 176.870 0.246 0.000 1.085 112 L CA 1.137 56.016 54.840 0.066 0.000 0.755 112 L CB -0.863 41.258 42.059 0.104 0.000 0.904 112 L HN 0.372 nan 8.230 nan 0.000 0.435 113 A N -0.056 122.824 122.820 0.101 0.000 1.902 113 A HA -0.236 4.084 4.320 0.000 0.000 0.217 113 A C 1.942 179.440 177.584 -0.143 0.000 1.181 113 A CA 1.974 53.879 52.037 -0.220 0.000 0.623 113 A CB -0.476 18.212 19.000 -0.520 0.000 0.818 113 A HN 0.343 nan 8.150 nan 0.000 0.443 114 D N -0.776 119.559 120.400 -0.107 0.000 2.178 114 D HA -0.109 4.531 4.640 0.000 0.000 0.202 114 D C 1.891 178.159 176.300 -0.053 0.000 0.974 114 D CA 1.300 55.248 54.000 -0.087 0.000 0.841 114 D CB -0.137 40.616 40.800 -0.079 0.000 0.953 114 D HN 0.560 nan 8.370 nan 0.000 0.478 115 K N 0.235 120.626 120.400 -0.015 0.000 2.167 115 K HA 0.028 4.348 4.320 0.000 0.000 0.203 115 K C 2.081 178.658 176.600 -0.039 0.000 1.052 115 K CA 0.202 56.516 56.287 0.045 0.000 0.956 115 K CB 0.153 32.753 32.500 0.166 0.000 0.735 115 K HN 0.080 nan 8.250 nan 0.000 0.451 116 L N 1.044 122.139 121.223 -0.213 0.000 2.162 116 L HA -0.077 4.263 4.340 0.000 0.000 0.205 116 L C 2.126 178.868 176.870 -0.213 0.000 1.086 116 L CA 0.594 55.151 54.840 -0.472 0.000 0.778 116 L CB -0.206 41.533 42.059 -0.533 0.000 0.928 116 L HN 0.328 nan 8.230 nan 0.000 0.446 117 L N 0.699 121.838 121.223 -0.139 0.000 2.010 117 L HA -0.239 4.101 4.340 0.000 0.000 0.219 117 L C -0.338 176.490 176.870 -0.070 0.000 1.077 117 L CA 2.147 56.927 54.840 -0.100 0.000 0.773 117 L CB -1.539 40.462 42.059 -0.096 0.000 0.892 117 L HN 0.236 nan 8.230 nan 0.000 0.436 118 P HA -0.119 nan 4.420 nan 0.000 0.225 118 P C 1.537 178.825 177.300 -0.019 0.000 1.148 118 P CA 1.059 64.142 63.100 -0.028 0.000 0.779 118 P CB 0.073 31.765 31.700 -0.013 0.000 0.780 119 L N -2.366 118.837 121.223 -0.033 0.000 2.509 119 L HA 0.093 4.433 4.340 0.000 0.000 0.222 119 L C 1.022 177.885 176.870 -0.012 0.000 1.123 119 L CA 0.041 54.873 54.840 -0.013 0.000 0.856 119 L CB -0.504 41.549 42.059 -0.010 0.000 0.985 119 L HN -0.011 nan 8.230 nan 0.000 0.456 120 L N 0.420 121.627 121.223 -0.026 0.000 2.418 120 L HA 0.200 4.540 4.340 0.000 0.000 0.265 120 L C -0.015 176.854 176.870 -0.001 0.000 1.143 120 L CA 0.061 54.895 54.840 -0.010 0.000 0.809 120 L CB 0.843 42.892 42.059 -0.017 0.000 1.124 120 L HN 0.154 nan 8.230 nan 0.000 0.456 121 Q N 0.433 120.238 119.800 0.010 0.000 2.348 121 Q HA 0.156 4.496 4.340 0.000 0.000 0.271 121 Q C -0.066 175.940 176.000 0.010 0.000 1.067 121 Q CA -0.849 54.960 55.803 0.010 0.000 0.839 121 Q CB 2.232 30.979 28.738 0.015 0.000 1.354 121 Q HN 0.455 nan 8.270 nan 0.000 0.447 122 D N 1.091 121.494 120.400 0.006 0.000 2.149 122 D HA -0.163 4.477 4.640 0.000 0.000 0.198 122 D C 0.664 176.970 176.300 0.010 0.000 0.990 122 D CA 1.470 55.472 54.000 0.005 0.000 0.839 122 D CB 0.186 40.987 40.800 0.002 0.000 0.948 122 D HN 0.588 nan 8.370 nan 0.000 0.460 123 D N -0.503 119.904 120.400 0.012 0.000 2.363 123 D HA -0.016 4.624 4.640 0.000 0.000 0.214 123 D C -0.117 176.196 176.300 0.022 0.000 1.093 123 D CA -0.322 53.687 54.000 0.014 0.000 0.837 123 D CB -0.297 40.509 40.800 0.010 0.000 0.948 123 D HN -0.101 nan 8.370 nan 0.000 0.507 124 D N 1.304 121.721 120.400 0.028 0.000 2.472 124 D HA 0.107 4.747 4.640 0.000 0.000 0.237 124 D C 0.789 177.120 176.300 0.052 0.000 1.141 124 D CA 0.052 54.078 54.000 0.043 0.000 0.875 124 D CB 1.052 41.882 40.800 0.050 0.000 1.192 124 D HN 0.390 nan 8.370 nan 0.000 0.450 125 I N -1.082 119.526 120.570 0.062 0.000 2.392 125 I HA 0.487 4.657 4.170 0.000 0.000 0.295 125 I C -0.356 175.844 176.117 0.138 0.000 0.985 125 I CA -0.742 60.606 61.300 0.079 0.000 1.221 125 I CB 1.091 39.118 38.000 0.045 0.000 1.366 125 I HN 0.095 nan 8.210 nan 0.000 0.467 126 I N 5.652 126.332 120.570 0.182 0.000 2.406 126 I HA 0.320 4.490 4.170 0.000 0.000 0.290 126 I C -1.343 175.005 176.117 0.386 0.000 0.999 126 I CA -0.307 61.151 61.300 0.264 0.000 1.124 126 I CB 1.779 39.929 38.000 0.251 0.000 1.289 126 I HN 0.672 nan 8.210 nan 0.000 0.441 127 W N 8.701 130.105 121.300 0.173 0.000 2.463 127 W HA 0.507 5.167 4.660 0.000 0.000 0.316 127 W C -1.446 175.158 176.519 0.143 0.000 1.004 127 W CA -1.146 56.270 57.345 0.118 0.000 1.309 127 W CB 0.908 30.373 29.460 0.008 0.000 1.288 127 W HN 0.155 nan 8.180 nan 0.000 0.423 128 I N 6.075 126.925 120.570 0.466 0.000 2.396 128 I HA 0.236 4.406 4.170 0.000 0.000 0.292 128 I C 0.317 176.448 176.117 0.023 0.000 0.999 128 I CA -0.638 60.883 61.300 0.367 0.000 1.310 128 I CB 0.863 39.261 38.000 0.663 0.000 1.404 128 I HN 0.322 nan 8.210 nan 0.000 0.496 129 H N 4.529 123.618 119.070 0.032 0.000 2.505 129 H HA 0.357 4.913 4.556 0.000 0.000 0.338 129 H C -0.672 174.713 175.328 0.095 0.000 1.057 129 H CA -0.420 55.599 56.048 -0.048 0.000 1.202 129 H CB 1.924 31.670 29.762 -0.027 0.000 1.466 129 H HN 0.595 nan 8.280 nan 0.000 0.499 130 D N 0.401 120.829 120.400 0.046 0.000 10.639 130 D HA -0.231 4.409 4.640 0.000 0.000 0.356 130 D C 0.739 177.370 176.300 0.551 0.000 3.104 130 D CA 0.731 54.940 54.000 0.349 0.000 2.568 130 D CB -0.386 40.618 40.800 0.340 0.000 1.215 130 D HN 0.681 nan 8.370 nan 0.000 0.959 131 Y N -0.249 120.318 120.300 0.445 0.000 2.483 131 Y HA 0.014 4.564 4.550 0.000 0.000 0.291 131 Y C 2.072 178.171 175.900 0.332 0.000 1.143 131 Y CA 1.902 60.184 58.100 0.304 0.000 1.289 131 Y CB -0.889 37.536 38.460 -0.060 0.000 0.983 131 Y HN 0.486 nan 8.280 nan 0.000 0.556 132 H N 0.519 119.609 119.070 0.034 0.000 2.489 132 H HA 0.046 4.602 4.556 0.000 0.000 0.293 132 H C 0.857 176.442 175.328 0.429 0.000 1.066 132 H CA 1.694 57.891 56.048 0.248 0.000 1.305 132 H CB -0.150 29.648 29.762 0.059 0.000 1.386 132 H HN 0.409 nan 8.280 nan 0.000 0.551 133 L N 0.294 121.842 121.223 0.541 0.000 3.202 133 L HA 0.172 4.512 4.340 0.000 0.000 0.278 133 L C 0.754 177.935 176.870 0.519 0.000 1.268 133 L CA -0.079 55.044 54.840 0.471 0.000 1.034 133 L CB 0.436 42.735 42.059 0.399 0.000 1.407 133 L HN 0.198 nan 8.230 nan 0.000 0.581 134 L N 0.807 122.327 121.223 0.495 0.000 2.081 134 L HA -0.146 4.194 4.340 0.000 0.000 0.212 134 L C -0.540 176.537 176.870 0.345 0.000 1.080 134 L CA 1.443 56.486 54.840 0.339 0.000 0.754 134 L CB -1.211 41.130 42.059 0.471 0.000 0.893 134 L HN 0.326 nan 8.230 nan 0.000 0.433 135 P HA -0.046 nan 4.420 nan 0.000 0.255 135 P C 1.176 178.583 177.300 0.179 0.000 1.248 135 P CA 0.403 63.619 63.100 0.194 0.000 0.807 135 P CB 0.050 31.789 31.700 0.066 0.000 1.150 136 F N 1.583 121.604 119.950 0.117 0.000 2.146 136 F HA -0.064 4.464 4.527 0.000 0.000 0.298 136 F C 2.303 178.084 175.800 -0.031 0.000 1.096 136 F CA 1.351 59.407 58.000 0.094 0.000 1.275 136 F CB -0.700 38.451 39.000 0.251 0.000 1.008 136 F HN -0.077 nan 8.300 nan 0.000 0.480 137 A N -0.779 121.932 122.820 -0.181 0.000 1.908 137 A HA -0.313 4.007 4.320 0.000 0.000 0.218 137 A C 2.026 179.436 177.584 -0.290 0.000 1.181 137 A CA 2.139 53.902 52.037 -0.457 0.000 0.627 137 A CB -1.398 16.852 19.000 -1.250 0.000 0.818 137 A HN 0.605 nan 8.150 nan 0.000 0.445 138 H N -0.127 118.770 119.070 -0.288 0.000 2.319 138 H HA -0.131 4.425 4.556 0.000 0.000 0.297 138 H C 1.963 177.167 175.328 -0.207 0.000 1.097 138 H CA 2.096 58.027 56.048 -0.195 0.000 1.285 138 H CB 0.047 29.732 29.762 -0.129 0.000 1.368 138 H HN 0.406 nan 8.280 nan 0.000 0.495 139 E N 0.314 120.344 120.200 -0.285 0.000 2.106 139 E HA -0.119 4.231 4.350 0.000 0.000 0.192 139 E C 2.621 178.974 176.600 -0.412 0.000 0.984 139 E CA 0.916 57.093 56.400 -0.373 0.000 0.806 139 E CB -0.251 29.216 29.700 -0.387 0.000 0.750 139 E HN 0.542 nan 8.360 nan 0.000 0.458 140 L N 0.599 121.555 121.223 -0.446 0.000 2.056 140 L HA -0.146 4.194 4.340 0.000 0.000 0.207 140 L C 2.544 179.269 176.870 -0.242 0.000 1.078 140 L CA 0.892 55.529 54.840 -0.338 0.000 0.749 140 L CB -0.388 41.499 42.059 -0.286 0.000 0.901 140 L HN 0.007 nan 8.230 nan 0.000 0.433 141 R N 0.570 120.924 120.500 -0.243 0.000 2.083 141 R HA -0.184 4.156 4.340 0.000 0.000 0.237 141 R C 2.139 178.310 176.300 -0.215 0.000 1.137 141 R CA 1.261 57.244 56.100 -0.195 0.000 0.951 141 R CB -0.682 29.512 30.300 -0.176 0.000 0.851 141 R HN 0.335 nan 8.270 nan 0.000 0.434 142 K N 0.652 120.865 120.400 -0.311 0.000 2.211 142 K HA -0.104 4.216 4.320 0.000 0.000 0.204 142 K C 1.591 178.077 176.600 -0.191 0.000 1.047 142 K CA 1.221 57.343 56.287 -0.275 0.000 0.935 142 K CB 0.066 32.352 32.500 -0.357 0.000 0.728 142 K HN 0.028 nan 8.250 nan 0.000 0.452 143 R N -1.297 119.089 120.500 -0.190 0.000 2.359 143 R HA 0.067 4.408 4.340 0.000 0.000 0.231 143 R C 0.629 176.860 176.300 -0.116 0.000 0.913 143 R CA 0.507 56.518 56.100 -0.148 0.000 1.075 143 R CB 0.776 30.977 30.300 -0.165 0.000 1.087 143 R HN 0.388 nan 8.270 nan 0.000 0.515 144 G N 0.790 109.523 108.800 -0.111 0.000 2.157 144 G HA2 -0.267 3.693 3.960 0.000 0.000 0.239 144 G HA3 -0.267 3.693 3.960 0.000 0.000 0.239 144 G C 0.101 174.960 174.900 -0.067 0.000 0.982 144 G CA 0.147 45.199 45.100 -0.080 0.000 0.650 144 G HN 0.298 nan 8.290 nan 0.000 0.527 145 V N -0.974 118.893 119.914 -0.079 0.000 2.470 145 V HA 0.630 4.750 4.120 0.000 0.000 0.276 145 V C 0.775 176.847 176.094 -0.037 0.000 1.040 145 V CA 0.616 62.883 62.300 -0.055 0.000 1.008 145 V CB 0.924 32.713 31.823 -0.057 0.000 0.990 145 V HN 0.267 nan 8.190 nan 0.000 0.477 146 N N 3.578 122.267 118.700 -0.018 0.000 2.205 146 N HA 0.190 4.930 4.740 0.000 0.000 0.201 146 N C -0.082 175.435 175.510 0.011 0.000 1.128 146 N CA -0.345 52.702 53.050 -0.005 0.000 0.867 146 N CB 0.038 38.523 38.487 -0.004 0.000 0.996 146 N HN 0.772 nan 8.380 nan 0.000 0.503 147 N N 1.172 119.881 118.700 0.016 0.000 2.307 147 N HA 0.011 4.751 4.740 0.000 0.000 0.230 147 N C 0.016 175.556 175.510 0.050 0.000 1.297 147 N CA 0.200 53.270 53.050 0.033 0.000 0.884 147 N CB 0.436 38.950 38.487 0.044 0.000 1.115 147 N HN -0.009 nan 8.380 nan 0.000 0.436 148 R N 0.599 121.130 120.500 0.051 0.000 2.442 148 R HA 0.349 4.689 4.340 0.000 0.000 0.291 148 R C -0.452 175.916 176.300 0.112 0.000 1.069 148 R CA 0.257 56.393 56.100 0.061 0.000 1.022 148 R CB 0.055 30.369 30.300 0.023 0.000 0.976 148 R HN 0.494 nan 8.270 nan 0.000 0.443 149 I N 1.982 122.651 120.570 0.165 0.000 2.468 149 I HA 0.421 4.591 4.170 0.000 0.000 0.285 149 I C 0.440 176.794 176.117 0.395 0.000 1.039 149 I CA -0.720 60.755 61.300 0.292 0.000 1.074 149 I CB 2.325 40.502 38.000 0.294 0.000 1.228 149 I HN 0.623 nan 8.210 nan 0.000 0.436 150 G N 4.552 113.589 108.800 0.395 0.000 2.471 150 G HA2 0.720 4.680 3.960 0.000 0.000 0.332 150 G HA3 0.720 4.680 3.960 0.000 0.000 0.332 150 G C -1.796 173.383 174.900 0.465 0.000 1.176 150 G CA -0.418 44.918 45.100 0.393 0.000 0.949 150 G HN 0.387 nan 8.290 nan 0.000 0.488 151 F N 0.530 120.520 119.950 0.068 0.000 2.556 151 F HA 0.736 5.263 4.527 0.000 0.000 0.314 151 F C -1.715 174.071 175.800 -0.023 0.000 1.106 151 F CA -1.727 56.115 58.000 -0.263 0.000 0.911 151 F CB 2.162 40.469 39.000 -1.154 0.000 1.190 151 F HN 0.382 nan 8.300 nan 0.000 0.448 152 F N 7.348 126.718 119.950 -0.966 0.000 2.518 152 F HA 0.623 5.150 4.527 0.000 0.000 0.323 152 F C -1.867 173.363 175.800 -0.949 0.000 1.129 152 F CA -1.075 56.469 58.000 -0.760 0.000 0.920 152 F CB 1.389 40.082 39.000 -0.511 0.000 1.160 152 F HN 0.436 nan 8.300 nan 0.000 0.440 153 L N 6.847 127.382 121.223 -1.147 0.000 2.257 153 L HA 0.329 4.669 4.340 0.000 0.000 0.290 153 L C 0.579 177.174 176.870 -0.457 0.000 1.044 153 L CA 0.132 54.690 54.840 -0.470 0.000 0.810 153 L CB 0.464 42.518 42.059 -0.009 0.000 1.193 153 L HN 0.710 nan 8.230 nan 0.000 0.425 154 H N 5.418 124.528 119.070 0.068 0.000 2.535 154 H HA 0.142 4.698 4.556 0.000 0.000 0.273 154 H C 0.473 175.965 175.328 0.273 0.000 0.983 154 H CA 0.897 57.117 56.048 0.287 0.000 1.238 154 H CB 0.400 30.414 29.762 0.420 0.000 1.412 154 H HN 0.633 nan 8.280 nan 0.000 0.562 155 I N -1.017 119.777 120.570 0.373 0.000 3.076 155 I HA 0.478 4.648 4.170 0.000 0.000 0.313 155 I C -2.703 173.518 176.117 0.173 0.000 1.053 155 I CA -2.793 58.648 61.300 0.234 0.000 1.048 155 I CB 1.280 39.357 38.000 0.127 0.000 1.264 155 I HN -0.316 nan 8.210 nan 0.000 0.498 156 P HA 0.163 nan 4.420 nan 0.000 0.271 156 P C -1.294 176.082 177.300 0.125 0.000 1.218 156 P CA 0.198 63.344 63.100 0.077 0.000 0.780 156 P CB 0.258 31.946 31.700 -0.020 0.000 0.901 157 F N 4.613 124.582 119.950 0.032 0.000 2.405 157 F HA 0.418 4.945 4.527 0.000 0.000 0.355 157 F C -2.048 173.610 175.800 -0.237 0.000 1.121 157 F CA -2.441 55.458 58.000 -0.168 0.000 1.112 157 F CB 1.151 40.132 39.000 -0.032 0.000 1.126 157 F HN 0.216 nan 8.300 nan 0.000 0.481 158 P HA 0.153 nan 4.420 nan 0.000 0.277 158 P C -0.674 176.500 177.300 -0.211 0.000 1.240 158 P CA -0.329 62.478 63.100 -0.488 0.000 0.798 158 P CB 0.944 32.109 31.700 -0.893 0.000 0.979 159 T N 0.041 114.549 114.554 -0.077 0.000 2.855 159 T HA 0.053 4.404 4.350 0.000 0.000 0.322 159 T C -1.636 173.041 174.700 -0.039 0.000 1.088 159 T CA -0.890 61.209 62.100 -0.003 0.000 1.104 159 T CB -0.969 67.931 68.868 0.053 0.000 0.996 159 T HN 0.259 nan 8.240 nan 0.000 0.549 160 P HA -0.129 nan 4.420 nan 0.000 0.216 160 P C 1.641 178.905 177.300 -0.059 0.000 1.150 160 P CA 1.020 64.122 63.100 0.005 0.000 0.843 160 P CB 0.025 31.716 31.700 -0.015 0.000 0.787 161 E N -1.018 119.141 120.200 -0.069 0.000 2.160 161 E HA -0.152 4.198 4.350 0.000 0.000 0.195 161 E C 1.931 178.450 176.600 -0.135 0.000 0.991 161 E CA 1.070 57.415 56.400 -0.092 0.000 0.810 161 E CB -0.583 29.082 29.700 -0.059 0.000 0.742 161 E HN 0.305 nan 8.360 nan 0.000 0.466 162 I N -0.320 120.145 120.570 -0.174 0.000 2.385 162 I HA -0.139 4.031 4.170 0.000 0.000 0.244 162 I C 2.095 178.072 176.117 -0.234 0.000 1.089 162 I CA 0.463 61.609 61.300 -0.257 0.000 1.410 162 I CB -0.418 37.290 38.000 -0.486 0.000 1.117 162 I HN -0.026 nan 8.210 nan 0.000 0.429 163 F N 1.928 121.667 119.950 -0.352 0.000 2.134 163 F HA -0.236 4.291 4.527 0.000 0.000 0.299 163 F C 2.188 177.833 175.800 -0.258 0.000 1.097 163 F CA 1.580 59.392 58.000 -0.314 0.000 1.264 163 F CB -0.397 38.437 39.000 -0.276 0.000 1.001 163 F HN 0.117 nan 8.300 nan 0.000 0.479 164 N N 0.562 119.089 118.700 -0.289 0.000 2.520 164 N HA -0.073 4.667 4.740 0.000 0.000 0.185 164 N C 1.761 176.920 175.510 -0.585 0.000 1.068 164 N CA 0.935 53.569 53.050 -0.694 0.000 0.911 164 N CB -0.551 37.582 38.487 -0.591 0.000 0.961 164 N HN 0.411 nan 8.380 nan 0.000 0.446 165 A N 0.137 122.726 122.820 -0.384 0.000 2.066 165 A HA 0.011 4.331 4.320 0.000 0.000 0.218 165 A C 0.666 178.065 177.584 -0.308 0.000 1.157 165 A CA 0.141 52.001 52.037 -0.295 0.000 0.670 165 A CB -0.161 18.703 19.000 -0.226 0.000 0.804 165 A HN 0.095 nan 8.150 nan 0.000 0.453 166 L N 0.525 121.524 121.223 -0.372 0.000 2.534 166 L HA 0.137 4.477 4.340 0.000 0.000 0.271 166 L C -1.481 175.185 176.870 -0.340 0.000 1.178 166 L CA -1.392 53.228 54.840 -0.366 0.000 0.907 166 L CB 0.506 42.299 42.059 -0.443 0.000 1.164 166 L HN 0.059 nan 8.230 nan 0.000 0.482 167 P HA -0.082 nan 4.420 nan 0.000 0.221 167 P C 0.992 178.001 177.300 -0.486 0.000 1.145 167 P CA 1.054 63.795 63.100 -0.599 0.000 0.795 167 P CB 0.340 31.316 31.700 -1.206 0.000 0.775 168 T N -1.928 112.312 114.554 -0.523 0.000 3.174 168 T HA 0.097 4.447 4.350 0.000 0.000 0.269 168 T C 1.000 175.488 174.700 -0.354 0.000 1.017 168 T CA -0.459 61.291 62.100 -0.584 0.000 0.899 168 T CB -0.591 67.612 68.868 -1.108 0.000 1.077 168 T HN 0.143 nan 8.240 nan 0.000 0.552 169 Y N 1.432 121.539 120.300 -0.322 0.000 2.256 169 Y HA -0.141 4.409 4.550 0.000 0.000 0.288 169 Y C 1.911 177.869 175.900 0.098 0.000 1.155 169 Y CA 1.581 59.524 58.100 -0.262 0.000 1.203 169 Y CB -0.436 37.732 38.460 -0.486 0.000 0.980 169 Y HN 0.222 nan 8.280 nan 0.000 0.530 170 D N -0.282 119.503 120.400 -1.025 0.000 2.123 170 D HA -0.146 4.495 4.640 0.000 0.000 0.200 170 D C 1.700 177.881 176.300 -0.198 0.000 0.976 170 D CA 1.733 55.318 54.000 -0.692 0.000 0.831 170 D CB -1.072 39.297 40.800 -0.720 0.000 0.974 170 D HN 0.439 nan 8.370 nan 0.000 0.469 171 T N 1.154 115.616 114.554 -0.153 0.000 2.746 171 T HA -0.089 4.261 4.350 0.000 0.000 0.267 171 T C 1.909 176.694 174.700 0.142 0.000 1.039 171 T CA 0.578 62.677 62.100 -0.003 0.000 1.142 171 T CB -0.207 68.745 68.868 0.141 0.000 0.866 171 T HN 0.003 nan 8.240 nan 0.000 0.444 172 L N 0.798 122.177 121.223 0.260 0.000 1.990 172 L HA -0.025 4.315 4.340 0.000 0.000 0.213 172 L C 2.387 179.519 176.870 0.436 0.000 1.072 172 L CA 1.522 56.629 54.840 0.446 0.000 0.755 172 L CB -1.330 41.094 42.059 0.609 0.000 0.889 172 L HN 0.296 nan 8.230 nan 0.000 0.432 173 L N -1.219 120.277 121.223 0.456 0.000 2.056 173 L HA -0.212 4.128 4.340 0.000 0.000 0.207 173 L C 2.435 179.521 176.870 0.360 0.000 1.078 173 L CA 1.005 56.126 54.840 0.468 0.000 0.749 173 L CB -0.489 41.862 42.059 0.487 0.000 0.901 173 L HN 0.291 nan 8.230 nan 0.000 0.433 174 E N -0.092 120.187 120.200 0.133 0.000 2.049 174 E HA -0.303 4.047 4.350 0.000 0.000 0.198 174 E C 2.291 178.852 176.600 -0.065 0.000 1.007 174 E CA 1.660 57.924 56.400 -0.227 0.000 0.809 174 E CB -0.096 29.301 29.700 -0.504 0.000 0.749 174 E HN 0.511 nan 8.360 nan 0.000 0.450 175 Q N 0.090 119.876 119.800 -0.023 0.000 2.167 175 Q HA -0.112 4.228 4.340 0.000 0.000 0.202 175 Q C 2.318 178.372 176.000 0.089 0.000 0.970 175 Q CA 0.750 56.549 55.803 -0.007 0.000 0.855 175 Q CB -0.037 28.709 28.738 0.013 0.000 0.911 175 Q HN 0.308 nan 8.270 nan 0.000 0.438 176 L N -0.289 121.044 121.223 0.183 0.000 2.131 176 L HA -0.214 4.126 4.340 0.000 0.000 0.210 176 L C 2.020 178.974 176.870 0.139 0.000 1.092 176 L CA 0.591 55.553 54.840 0.202 0.000 0.759 176 L CB -0.191 41.976 42.059 0.179 0.000 0.903 176 L HN 0.365 nan 8.230 nan 0.000 0.435 177 C N -0.391 118.953 119.300 0.073 0.000 2.539 177 C HA -0.052 4.408 4.460 0.000 0.000 0.271 177 C C 1.909 176.951 174.990 0.086 0.000 1.412 177 C CA -0.137 58.843 59.018 -0.064 0.000 1.729 177 C CB -1.038 26.765 27.740 0.106 0.000 1.739 177 C HN 0.477 nan 8.230 nan 0.000 0.570 178 D N -0.463 119.970 120.400 0.054 0.000 2.347 178 D HA 0.013 4.653 4.640 0.000 0.000 0.215 178 D C 0.277 176.544 176.300 -0.056 0.000 0.976 178 D CA 0.678 54.675 54.000 -0.005 0.000 0.884 178 D CB -0.006 40.759 40.800 -0.059 0.000 0.915 178 D HN 0.472 nan 8.370 nan 0.000 0.526 179 Y N 1.216 121.584 120.300 0.114 0.000 2.304 179 Y HA 0.060 4.610 4.550 0.000 0.000 0.327 179 Y C 1.665 177.683 175.900 0.197 0.000 1.209 179 Y CA -0.349 57.845 58.100 0.157 0.000 1.299 179 Y CB 0.874 39.434 38.460 0.166 0.000 1.249 179 Y HN -0.204 nan 8.280 nan 0.000 0.519 180 D N 1.103 121.710 120.400 0.345 0.000 2.234 180 D HA -0.015 4.625 4.640 0.000 0.000 0.205 180 D C -0.309 176.147 176.300 0.260 0.000 0.962 180 D CA 1.171 55.326 54.000 0.259 0.000 0.855 180 D CB 0.449 41.339 40.800 0.151 0.000 0.951 180 D HN 0.191 nan 8.370 nan 0.000 0.500 181 L N 0.957 122.327 121.223 0.245 0.000 2.464 181 L HA 0.307 4.647 4.340 0.000 0.000 0.266 181 L C -1.953 175.044 176.870 0.213 0.000 0.965 181 L CA -0.581 54.350 54.840 0.150 0.000 0.833 181 L CB 2.189 44.148 42.059 -0.166 0.000 1.296 181 L HN -0.292 nan 8.230 nan 0.000 0.405 182 L N 4.704 126.076 121.223 0.247 0.000 2.319 182 L HA 0.710 5.050 4.340 0.000 0.000 0.281 182 L C 0.427 177.356 176.870 0.097 0.000 1.005 182 L CA -0.259 54.642 54.840 0.101 0.000 0.828 182 L CB 0.999 43.065 42.059 0.011 0.000 1.227 182 L HN 0.802 nan 8.230 nan 0.000 0.415 183 G N 2.702 111.545 108.800 0.073 0.000 2.388 183 G HA2 0.705 4.665 3.960 0.000 0.000 0.330 183 G HA3 0.705 4.665 3.960 0.000 0.000 0.330 183 G C -1.239 173.371 174.900 -0.483 0.000 1.142 183 G CA -0.185 45.131 45.100 0.360 0.000 0.908 183 G HN 0.294 nan 8.290 nan 0.000 0.473 184 F N -0.620 119.421 119.950 0.152 0.000 2.603 184 F HA 0.367 4.894 4.527 0.000 0.000 0.317 184 F C 1.339 177.210 175.800 0.118 0.000 1.066 184 F CA -0.958 56.982 58.000 -0.100 0.000 0.941 184 F CB 2.322 41.327 39.000 0.007 0.000 1.291 184 F HN 0.293 nan 8.300 nan 0.000 0.472 185 Q N 0.181 120.128 119.800 0.245 0.000 2.119 185 Q HA -0.009 4.331 4.340 0.000 0.000 0.201 185 Q C 0.664 176.846 176.000 0.303 0.000 0.972 185 Q CA 1.435 57.458 55.803 0.366 0.000 0.847 185 Q CB -0.058 28.844 28.738 0.274 0.000 0.903 185 Q HN 0.823 nan 8.270 nan 0.000 0.433 186 T N -3.799 110.901 114.554 0.245 0.000 2.864 186 T HA 0.335 4.685 4.350 0.000 0.000 0.299 186 T C 0.591 175.361 174.700 0.117 0.000 1.166 186 T CA -0.643 61.556 62.100 0.166 0.000 1.007 186 T CB 2.217 71.161 68.868 0.127 0.000 1.219 186 T HN -0.129 nan 8.240 nan 0.000 0.506 187 E N 1.060 121.303 120.200 0.071 0.000 2.077 187 E HA -0.124 4.226 4.350 0.000 0.000 0.193 187 E C 1.692 178.282 176.600 -0.017 0.000 0.989 187 E CA 1.783 58.196 56.400 0.022 0.000 0.800 187 E CB -0.404 29.308 29.700 0.021 0.000 0.746 187 E HN 0.603 nan 8.360 nan 0.000 0.452 188 N N 1.198 119.903 118.700 0.009 0.000 2.104 188 N HA -0.154 4.586 4.740 0.000 0.000 0.190 188 N C 1.225 176.725 175.510 -0.018 0.000 1.024 188 N CA 1.482 54.535 53.050 0.004 0.000 0.853 188 N CB -0.450 38.060 38.487 0.037 0.000 1.008 188 N HN 0.306 nan 8.380 nan 0.000 0.424 189 D N 0.440 120.842 120.400 0.004 0.000 2.092 189 D HA -0.159 4.481 4.640 0.000 0.000 0.193 189 D C 1.992 178.042 176.300 -0.417 0.000 0.994 189 D CA 0.811 54.802 54.000 -0.016 0.000 0.828 189 D CB -0.205 40.693 40.800 0.162 0.000 0.963 189 D HN 0.299 nan 8.370 nan 0.000 0.450 190 R N 0.129 120.274 120.500 -0.591 0.000 2.081 190 R HA -0.129 4.211 4.340 0.000 0.000 0.235 190 R C 2.160 178.167 176.300 -0.487 0.000 1.131 190 R CA 0.748 56.266 56.100 -0.969 0.000 0.960 190 R CB -0.189 29.855 30.300 -0.426 0.000 0.856 190 R HN 0.067 nan 8.270 nan 0.000 0.436 191 L N 0.568 121.634 121.223 -0.261 0.000 2.083 191 L HA -0.070 4.270 4.340 0.000 0.000 0.209 191 L C 2.461 179.221 176.870 -0.184 0.000 1.083 191 L CA 1.948 56.684 54.840 -0.172 0.000 0.752 191 L CB -1.197 40.806 42.059 -0.094 0.000 0.899 191 L HN 0.261 nan 8.230 nan 0.000 0.433 192 A N -1.096 121.631 122.820 -0.156 0.000 1.898 192 A HA -0.262 4.058 4.320 0.000 0.000 0.216 192 A C 2.262 179.731 177.584 -0.191 0.000 1.181 192 A CA 1.544 53.538 52.037 -0.072 0.000 0.620 192 A CB -0.910 18.149 19.000 0.097 0.000 0.819 192 A HN 0.397 nan 8.150 nan 0.000 0.442 193 F N 0.504 120.034 119.950 -0.699 0.000 2.075 193 F HA -0.160 4.367 4.527 0.000 0.000 0.297 193 F C 1.758 177.247 175.800 -0.519 0.000 1.113 193 F CA 1.500 58.844 58.000 -1.093 0.000 1.218 193 F CB -0.401 37.789 39.000 -1.350 0.000 0.984 193 F HN 0.124 nan 8.300 nan 0.000 0.472 194 L N 0.846 121.646 121.223 -0.704 0.000 2.042 194 L HA -0.224 4.116 4.340 0.000 0.000 0.210 194 L C 2.263 178.871 176.870 -0.436 0.000 1.076 194 L CA 1.982 56.439 54.840 -0.637 0.000 0.749 194 L CB -1.722 40.121 42.059 -0.360 0.000 0.893 194 L HN 0.258 nan 8.230 nan 0.000 0.432 195 D N -0.978 119.243 120.400 -0.298 0.000 2.084 195 D HA -0.179 4.461 4.640 0.000 0.000 0.194 195 D C 2.319 178.521 176.300 -0.162 0.000 0.990 195 D CA 1.428 55.319 54.000 -0.182 0.000 0.826 195 D CB -0.035 40.696 40.800 -0.117 0.000 0.971 195 D HN 0.335 nan 8.370 nan 0.000 0.453 196 C N 0.090 119.291 119.300 -0.165 0.000 2.398 196 C HA -0.141 4.319 4.460 0.000 0.000 0.276 196 C C 2.746 177.694 174.990 -0.071 0.000 1.222 196 C CA 0.588 59.572 59.018 -0.056 0.000 1.746 196 C CB -1.203 26.522 27.740 -0.025 0.000 2.039 196 C HN 0.419 nan 8.230 nan 0.000 0.470 197 L N 0.781 121.825 121.223 -0.299 0.000 2.093 197 L HA -0.064 4.276 4.340 0.000 0.000 0.208 197 L C 2.518 179.265 176.870 -0.205 0.000 1.085 197 L CA 1.840 56.511 54.840 -0.282 0.000 0.755 197 L CB -0.722 40.983 42.059 -0.591 0.000 0.904 197 L HN 0.216 nan 8.230 nan 0.000 0.435 198 S N -0.142 115.434 115.700 -0.207 0.000 2.402 198 S HA -0.127 4.343 4.470 0.000 0.000 0.229 198 S C 1.672 176.221 174.600 -0.085 0.000 1.021 198 S CA 1.090 59.200 58.200 -0.150 0.000 0.974 198 S CB -0.427 62.691 63.200 -0.137 0.000 0.800 198 S HN 0.550 nan 8.310 nan 0.000 0.484 199 N N 1.366 120.040 118.700 -0.044 0.000 2.289 199 N HA 0.010 4.751 4.740 0.000 0.000 0.184 199 N C 1.476 177.016 175.510 0.051 0.000 1.016 199 N CA 0.643 53.698 53.050 0.007 0.000 0.872 199 N CB -0.249 38.256 38.487 0.030 0.000 0.973 199 N HN 0.338 nan 8.380 nan 0.000 0.433 200 L N -1.341 119.923 121.223 0.068 0.000 2.221 200 L HA 0.114 4.454 4.340 0.000 0.000 0.202 200 L C 0.299 177.195 176.870 0.043 0.000 1.074 200 L CA 0.865 55.786 54.840 0.135 0.000 0.795 200 L CB 0.315 42.521 42.059 0.244 0.000 0.960 200 L HN 0.076 nan 8.230 nan 0.000 0.458 201 T N -1.299 113.184 114.554 -0.117 0.000 2.868 201 T HA 0.309 4.659 4.350 0.000 0.000 0.306 201 T C -1.073 173.461 174.700 -0.276 0.000 1.224 201 T CA -0.643 61.291 62.100 -0.276 0.000 1.012 201 T CB 1.893 70.290 68.868 -0.785 0.000 1.221 201 T HN 0.023 nan 8.240 nan 0.000 0.499 202 R N 2.100 122.451 120.500 -0.248 0.000 2.351 202 R HA 0.456 4.796 4.340 0.000 0.000 0.318 202 R C -0.391 175.781 176.300 -0.214 0.000 1.055 202 R CA -0.164 55.827 56.100 -0.182 0.000 0.968 202 R CB -0.284 29.943 30.300 -0.123 0.000 0.974 202 R HN 0.442 nan 8.270 nan 0.000 0.439 203 V N 2.796 122.612 119.914 -0.164 0.000 2.398 203 V HA 0.590 4.710 4.120 0.000 0.000 0.286 203 V C -0.611 175.443 176.094 -0.067 0.000 1.026 203 V CA -0.375 61.854 62.300 -0.119 0.000 0.868 203 V CB 1.961 33.715 31.823 -0.116 0.000 0.982 203 V HN 0.795 nan 8.190 nan 0.000 0.443 204 T N 4.568 119.094 114.554 -0.047 0.000 2.767 204 T HA 0.462 4.813 4.350 0.000 0.000 0.288 204 T C 0.175 174.859 174.700 -0.028 0.000 0.963 204 T CA -0.098 61.978 62.100 -0.038 0.000 1.019 204 T CB 1.010 69.853 68.868 -0.042 0.000 0.923 204 T HN 0.895 nan 8.240 nan 0.000 0.468 205 T N 3.125 117.665 114.554 -0.023 0.000 3.253 205 T HA 0.218 4.569 4.350 0.000 0.000 0.391 205 T C 1.420 176.068 174.700 -0.088 0.000 1.527 205 T CA -0.703 61.362 62.100 -0.057 0.000 1.268 205 T CB 0.612 69.497 68.868 0.028 0.000 1.126 205 T HN 0.604 nan 8.240 nan 0.000 0.620 206 R N 2.349 122.785 120.500 -0.105 0.000 2.075 206 R HA -0.013 4.327 4.340 0.000 0.000 0.232 206 R C 0.978 177.224 176.300 -0.089 0.000 1.126 206 R CA 1.381 57.431 56.100 -0.084 0.000 0.963 206 R CB 0.160 30.415 30.300 -0.075 0.000 0.858 206 R HN 0.550 nan 8.270 nan 0.000 0.435 207 S N -1.196 114.430 115.700 -0.123 0.000 2.704 207 S HA 0.684 5.154 4.470 0.000 0.000 0.296 207 S C -0.677 173.834 174.600 -0.148 0.000 1.138 207 S CA -0.655 57.478 58.200 -0.112 0.000 0.875 207 S CB 1.479 64.621 63.200 -0.096 0.000 1.151 207 S HN 0.342 nan 8.310 nan 0.000 0.500 208 A N 1.110 123.863 122.820 -0.111 0.000 2.563 208 A HA 0.278 4.598 4.320 0.000 0.000 0.256 208 A C 0.784 178.276 177.584 -0.153 0.000 1.056 208 A CA 0.567 52.542 52.037 -0.103 0.000 0.775 208 A CB -1.366 17.594 19.000 -0.066 0.000 0.973 208 A HN 1.055 nan 8.150 nan 0.000 0.516 209 K N -0.000 120.289 120.400 -0.184 0.000 3.160 209 K HA -0.151 4.169 4.320 0.000 0.000 0.280 209 K C 0.057 176.355 176.600 -0.503 0.000 1.154 209 K CA 1.151 57.315 56.287 -0.206 0.000 0.822 209 K CB -1.760 30.724 32.500 -0.025 0.000 1.239 209 K HN 0.762 nan 8.250 nan 0.000 0.489 210 S N 0.401 115.631 115.700 -0.783 0.000 2.647 210 S HA 0.453 4.923 4.470 0.000 0.000 0.300 210 S C -0.952 173.148 174.600 -0.834 0.000 1.129 210 S CA -0.821 56.977 58.200 -0.672 0.000 1.029 210 S CB 0.716 63.725 63.200 -0.319 0.000 1.007 210 S HN 0.307 nan 8.310 nan 0.000 0.484 211 H N 1.751 120.557 119.070 -0.439 0.000 2.894 211 H HA 0.589 5.145 4.556 0.000 0.000 0.368 211 H C -0.760 174.257 175.328 -0.518 0.000 1.181 211 H CA -0.722 54.987 56.048 -0.564 0.000 1.146 211 H CB 1.885 31.104 29.762 -0.905 0.000 1.839 211 H HN 0.475 nan 8.280 nan 0.000 0.557 212 T N 0.707 115.174 114.554 -0.144 0.000 2.916 212 T HA 0.662 5.012 4.350 0.000 0.000 0.298 212 T C -1.166 173.592 174.700 0.097 0.000 1.031 212 T CA -0.577 61.530 62.100 0.012 0.000 0.993 212 T CB 1.648 70.520 68.868 0.007 0.000 1.045 212 T HN 0.789 nan 8.240 nan 0.000 0.454 213 A N 2.353 125.306 122.820 0.222 0.000 2.488 213 A HA 0.602 4.922 4.320 0.000 0.000 0.295 213 A C -0.656 177.030 177.584 0.170 0.000 1.045 213 A CA -0.702 51.336 52.037 0.001 0.000 0.703 213 A CB 0.748 19.692 19.000 -0.094 0.000 1.271 213 A HN 0.956 nan 8.150 nan 0.000 0.400 214 W N 1.748 123.115 121.300 0.112 0.000 5.950 214 W HA -0.252 4.408 4.660 0.000 0.000 0.383 214 W C 1.276 177.850 176.519 0.091 0.000 1.418 214 W CA 1.678 59.075 57.345 0.087 0.000 0.994 214 W CB -1.783 27.724 29.460 0.078 0.000 2.552 214 W HN 2.465 nan 8.180 nan 0.000 1.551 215 G N -0.387 108.546 108.800 0.220 0.000 2.166 215 G HA2 -0.351 3.609 3.960 0.000 0.000 0.260 215 G HA3 -0.351 3.609 3.960 0.000 0.000 0.260 215 G C 0.474 175.490 174.900 0.194 0.000 0.986 215 G CA 0.953 46.154 45.100 0.170 0.000 0.683 215 G HN 0.332 nan 8.290 nan 0.000 0.527 216 K N 0.353 120.919 120.400 0.277 0.000 2.185 216 K HA 0.692 5.012 4.320 0.000 0.000 0.269 216 K C 0.248 177.055 176.600 0.345 0.000 0.987 216 K CA 0.006 56.471 56.287 0.298 0.000 0.865 216 K CB 1.943 34.651 32.500 0.347 0.000 1.090 216 K HN 0.400 nan 8.250 nan 0.000 0.450 217 A N 3.649 126.627 122.820 0.263 0.000 2.301 217 A HA 0.718 5.038 4.320 0.000 0.000 0.312 217 A C -0.667 177.116 177.584 0.332 0.000 1.182 217 A CA -0.534 51.621 52.037 0.196 0.000 0.826 217 A CB -0.152 18.901 19.000 0.088 0.000 1.134 217 A HN 0.713 nan 8.150 nan 0.000 0.501 218 F N -0.171 119.887 119.950 0.180 0.000 2.668 218 F HA 0.821 5.348 4.527 0.000 0.000 0.309 218 F C -0.613 175.329 175.800 0.236 0.000 1.117 218 F CA -1.149 56.981 58.000 0.216 0.000 0.951 218 F CB 1.414 40.585 39.000 0.285 0.000 1.323 218 F HN 0.520 nan 8.300 nan 0.000 0.451 219 R N 0.428 121.117 120.500 0.315 0.000 2.778 219 R HA 0.756 5.096 4.340 0.000 0.000 0.277 219 R C -0.994 175.571 176.300 0.442 0.000 0.977 219 R CA -0.881 55.350 56.100 0.220 0.000 0.950 219 R CB 2.403 32.741 30.300 0.064 0.000 1.165 219 R HN 0.944 nan 8.270 nan 0.000 0.474 220 T N -1.394 113.429 114.554 0.449 0.000 2.908 220 T HA 0.665 5.015 4.350 0.000 0.000 0.290 220 T C -0.648 174.238 174.700 0.310 0.000 1.034 220 T CA -0.806 61.592 62.100 0.496 0.000 1.010 220 T CB 2.221 71.450 68.868 0.602 0.000 1.068 220 T HN 0.516 nan 8.240 nan 0.000 0.481 221 E N 0.615 121.008 120.200 0.322 0.000 2.401 221 E HA 0.520 4.870 4.350 0.000 0.000 0.280 221 E C -1.895 174.717 176.600 0.020 0.000 1.039 221 E CA -0.783 55.638 56.400 0.035 0.000 0.814 221 E CB 2.001 31.587 29.700 -0.189 0.000 1.275 221 E HN 0.632 nan 8.360 nan 0.000 0.448 222 V N 3.670 123.488 119.914 -0.160 0.000 2.407 222 V HA 0.442 4.562 4.120 0.000 0.000 0.278 222 V C -0.905 175.097 176.094 -0.153 0.000 1.037 222 V CA -0.265 62.045 62.300 0.018 0.000 0.900 222 V CB 0.568 32.435 31.823 0.073 0.000 0.983 222 V HN 0.589 nan 8.190 nan 0.000 0.459 223 Y N 5.376 125.984 120.300 0.513 0.000 2.609 223 Y HA 0.383 4.933 4.550 0.000 0.000 0.350 223 Y C -2.569 173.757 175.900 0.710 0.000 1.050 223 Y CA -2.792 55.637 58.100 0.548 0.000 1.290 223 Y CB 1.284 39.995 38.460 0.418 0.000 1.094 223 Y HN 0.495 nan 8.280 nan 0.000 0.583 224 P HA 0.040 nan 4.420 nan 0.000 0.266 224 P C 0.365 177.821 177.300 0.261 0.000 1.215 224 P CA 0.187 63.536 63.100 0.415 0.000 0.763 224 P CB 0.907 32.770 31.700 0.272 0.000 0.806 225 I N 2.587 123.147 120.570 -0.017 0.000 2.836 225 I HA 0.336 4.506 4.170 0.000 0.000 0.285 225 I C 0.842 176.777 176.117 -0.303 0.000 1.174 225 I CA 0.700 61.592 61.300 -0.680 0.000 1.405 225 I CB 0.508 38.020 38.000 -0.814 0.000 1.385 225 I HN 0.426 nan 8.210 nan 0.000 0.594 226 G N 6.241 114.837 108.800 -0.341 0.000 3.105 226 G HA2 0.663 4.623 3.960 0.000 0.000 0.277 226 G HA3 0.663 4.623 3.960 0.000 0.000 0.277 226 G C -0.918 173.925 174.900 -0.094 0.000 1.375 226 G CA -0.754 44.284 45.100 -0.103 0.000 0.962 226 G HN 0.776 nan 8.290 nan 0.000 0.541 227 I N -3.645 116.914 120.570 -0.018 0.000 3.522 227 I HA 0.724 4.894 4.170 0.000 0.000 0.292 227 I C -0.929 175.206 176.117 0.030 0.000 1.147 227 I CA -1.219 60.082 61.300 0.002 0.000 1.032 227 I CB 2.286 40.298 38.000 0.020 0.000 1.337 227 I HN 0.340 nan 8.210 nan 0.000 0.496 228 E N 2.189 122.413 120.200 0.040 0.000 2.103 228 E HA 0.276 4.626 4.350 0.000 0.000 0.254 228 E C -1.979 174.649 176.600 0.047 0.000 0.940 228 E CA -1.706 54.724 56.400 0.049 0.000 0.771 228 E CB 1.020 30.752 29.700 0.053 0.000 1.153 228 E HN 0.445 nan 8.360 nan 0.000 0.428 229 P HA -0.187 nan 4.420 nan 0.000 0.217 229 P C 0.934 178.257 177.300 0.039 0.000 1.150 229 P CA 1.013 64.136 63.100 0.037 0.000 0.832 229 P CB 0.408 32.124 31.700 0.026 0.000 0.787 230 K N 0.358 120.781 120.400 0.038 0.000 2.097 230 K HA -0.140 4.180 4.320 0.000 0.000 0.205 230 K C 2.127 178.750 176.600 0.038 0.000 1.050 230 K CA 1.308 57.617 56.287 0.036 0.000 0.938 230 K CB -0.899 31.622 32.500 0.034 0.000 0.718 230 K HN 0.228 nan 8.250 nan 0.000 0.442 231 E N 1.237 121.463 120.200 0.043 0.000 2.110 231 E HA -0.088 4.262 4.350 0.000 0.000 0.193 231 E C 1.914 178.542 176.600 0.047 0.000 0.988 231 E CA 0.940 57.367 56.400 0.045 0.000 0.804 231 E CB -0.187 29.543 29.700 0.050 0.000 0.745 231 E HN 0.258 nan 8.360 nan 0.000 0.458 232 I N 0.566 121.168 120.570 0.053 0.000 2.226 232 I HA -0.260 3.910 4.170 0.000 0.000 0.245 232 I C 2.457 178.603 176.117 0.049 0.000 1.100 232 I CA 0.965 62.302 61.300 0.062 0.000 1.374 232 I CB -0.484 37.563 38.000 0.077 0.000 1.057 232 I HN 0.257 nan 8.210 nan 0.000 0.413 233 A N 0.833 123.678 122.820 0.041 0.000 1.883 233 A HA -0.260 4.060 4.320 0.000 0.000 0.217 233 A C 2.355 179.954 177.584 0.024 0.000 1.186 233 A CA 1.779 53.834 52.037 0.031 0.000 0.624 233 A CB -0.551 18.468 19.000 0.032 0.000 0.822 233 A HN 0.288 nan 8.150 nan 0.000 0.444 234 K N -0.400 120.017 120.400 0.027 0.000 2.001 234 K HA -0.251 4.069 4.320 0.000 0.000 0.214 234 K C 2.434 179.046 176.600 0.021 0.000 1.050 234 K CA 2.008 58.309 56.287 0.024 0.000 0.934 234 K CB -0.325 32.191 32.500 0.027 0.000 0.718 234 K HN 0.870 nan 8.250 nan 0.000 0.443 235 Q N -0.156 119.660 119.800 0.025 0.000 2.297 235 Q HA -0.015 4.325 4.340 0.000 0.000 0.204 235 Q C 1.879 177.884 176.000 0.008 0.000 0.962 235 Q CA 1.124 56.938 55.803 0.020 0.000 0.879 235 Q CB -0.096 28.658 28.738 0.026 0.000 0.947 235 Q HN 0.218 nan 8.270 nan 0.000 0.462 236 A N 1.754 124.581 122.820 0.010 0.000 1.930 236 A HA 0.072 4.392 4.320 0.000 0.000 0.217 236 A C 2.366 179.944 177.584 -0.009 0.000 1.175 236 A CA 1.461 53.494 52.037 -0.006 0.000 0.627 236 A CB -0.676 18.325 19.000 0.002 0.000 0.815 236 A HN 0.520 nan 8.150 nan 0.000 0.443 237 A N -0.163 122.658 122.820 0.001 0.000 2.119 237 A HA 0.386 4.706 4.320 0.000 0.000 0.217 237 A C 1.553 179.141 177.584 0.006 0.000 1.153 237 A CA 0.826 52.865 52.037 0.003 0.000 0.692 237 A CB -1.131 17.872 19.000 0.005 0.000 0.799 237 A HN 0.750 nan 8.150 nan 0.000 0.458 238 G N 0.632 109.436 108.800 0.007 0.000 2.614 238 G HA2 0.401 4.361 3.960 0.000 0.000 0.239 238 G HA3 0.401 4.361 3.960 0.000 0.000 0.239 238 G C -2.362 172.545 174.900 0.010 0.000 1.240 238 G CA -0.629 44.477 45.100 0.008 0.000 0.842 238 G HN 0.271 nan 8.290 nan 0.000 0.584 239 P HA 0.255 nan 4.420 nan 0.000 0.284 239 P C 0.051 177.360 177.300 0.016 0.000 1.253 239 P CA -0.571 62.536 63.100 0.013 0.000 0.800 239 P CB 1.215 32.920 31.700 0.008 0.000 0.961 240 L N 4.467 125.705 121.223 0.024 0.000 2.485 240 L HA 0.125 4.465 4.340 0.000 0.000 0.275 240 L C -1.611 175.270 176.870 0.018 0.000 1.207 240 L CA -1.349 53.510 54.840 0.032 0.000 0.855 240 L CB -0.634 41.453 42.059 0.045 0.000 1.114 240 L HN 0.307 nan 8.230 nan 0.000 0.485 241 P HA -0.033 nan 4.420 nan 0.000 0.267 241 P C -1.935 175.370 177.300 0.008 0.000 1.201 241 P CA -0.886 62.221 63.100 0.011 0.000 0.775 241 P CB -0.061 31.646 31.700 0.011 0.000 0.854 242 P HA -0.238 nan 4.420 nan 0.000 0.216 242 P C 1.154 178.454 177.300 0.000 0.000 1.153 242 P CA 1.974 65.074 63.100 -0.001 0.000 0.858 242 P CB -0.135 31.564 31.700 -0.002 0.000 0.789 243 K N -0.284 120.117 120.400 0.002 0.000 2.032 243 K HA -0.097 4.223 4.320 0.000 0.000 0.209 243 K C 1.662 178.271 176.600 0.014 0.000 1.048 243 K CA 1.115 57.405 56.287 0.005 0.000 0.927 243 K CB -1.327 31.174 32.500 0.001 0.000 0.712 243 K HN 0.163 nan 8.250 nan 0.000 0.441 244 L N 1.354 122.590 121.223 0.022 0.000 2.682 244 L HA 0.151 4.491 4.340 0.000 0.000 0.240 244 L C 2.033 178.899 176.870 -0.007 0.000 1.178 244 L CA 0.368 55.224 54.840 0.027 0.000 0.970 244 L CB -1.357 40.739 42.059 0.062 0.000 1.179 244 L HN 0.189 nan 8.230 nan 0.000 0.435 245 A N -0.589 122.224 122.820 -0.012 0.000 1.897 245 A HA -0.185 4.135 4.320 0.000 0.000 0.215 245 A C 2.166 179.726 177.584 -0.040 0.000 1.181 245 A CA 0.727 52.747 52.037 -0.029 0.000 0.620 245 A CB -0.180 18.809 19.000 -0.019 0.000 0.821 245 A HN 0.329 nan 8.150 nan 0.000 0.443 246 Q N -0.862 118.925 119.800 -0.021 0.000 2.268 246 Q HA -0.176 4.164 4.340 0.000 0.000 0.210 246 Q C 1.742 177.722 176.000 -0.034 0.000 0.988 246 Q CA 1.502 57.296 55.803 -0.015 0.000 0.883 246 Q CB -0.433 28.309 28.738 0.007 0.000 0.911 246 Q HN 0.595 nan 8.270 nan 0.000 0.430 247 L N 0.289 121.477 121.223 -0.060 0.000 2.162 247 L HA -0.047 4.293 4.340 0.000 0.000 0.205 247 L C 1.790 178.525 176.870 -0.226 0.000 1.086 247 L CA 1.752 56.520 54.840 -0.120 0.000 0.778 247 L CB -0.466 41.529 42.059 -0.107 0.000 0.928 247 L HN 0.241 nan 8.230 nan 0.000 0.446 248 K N -0.686 119.581 120.400 -0.222 0.000 2.283 248 K HA -0.005 4.315 4.320 0.000 0.000 0.202 248 K C 1.710 178.215 176.600 -0.158 0.000 1.048 248 K CA 1.175 57.312 56.287 -0.249 0.000 0.948 248 K CB -0.441 31.948 32.500 -0.185 0.000 0.742 248 K HN 0.275 nan 8.250 nan 0.000 0.458 249 A N 1.819 124.575 122.820 -0.106 0.000 1.898 249 A HA -0.087 4.233 4.320 0.000 0.000 0.214 249 A C 1.779 179.326 177.584 -0.063 0.000 1.183 249 A CA 1.194 53.190 52.037 -0.068 0.000 0.622 249 A CB -0.283 18.693 19.000 -0.040 0.000 0.824 249 A HN 0.389 nan 8.150 nan 0.000 0.444 250 E N -0.819 119.338 120.200 -0.071 0.000 2.418 250 E HA -0.011 4.339 4.350 0.000 0.000 0.197 250 E C 1.070 177.628 176.600 -0.070 0.000 1.026 250 E CA 0.249 56.619 56.400 -0.050 0.000 0.862 250 E CB 0.031 29.709 29.700 -0.037 0.000 0.799 250 E HN 0.385 nan 8.360 nan 0.000 0.518 251 L N 0.447 121.598 121.223 -0.120 0.000 2.529 251 L HA 0.011 4.351 4.340 0.000 0.000 0.223 251 L C 1.850 178.675 176.870 -0.075 0.000 1.113 251 L CA 0.966 55.728 54.840 -0.129 0.000 0.861 251 L CB -0.280 41.620 42.059 -0.264 0.000 1.012 251 L HN 0.087 nan 8.230 nan 0.000 0.461 252 K N 0.280 120.644 120.400 -0.060 0.000 2.001 252 K HA -0.169 4.151 4.320 0.000 0.000 0.208 252 K C 1.541 178.131 176.600 -0.016 0.000 1.048 252 K CA 1.798 58.064 56.287 -0.035 0.000 0.932 252 K CB -0.555 31.926 32.500 -0.031 0.000 0.715 252 K HN 0.314 nan 8.250 nan 0.000 0.437 253 N N 1.609 120.302 118.700 -0.011 0.000 2.135 253 N HA -0.075 4.665 4.740 0.000 0.000 0.186 253 N C 0.771 176.287 175.510 0.009 0.000 1.027 253 N CA 0.684 53.733 53.050 -0.001 0.000 0.849 253 N CB -0.800 37.688 38.487 0.001 0.000 1.002 253 N HN 0.031 nan 8.380 nan 0.000 0.425 254 V N 1.543 121.468 119.914 0.018 0.000 2.546 254 V HA 0.101 4.221 4.120 0.000 0.000 0.284 254 V C 0.131 176.248 176.094 0.038 0.000 1.050 254 V CA -0.452 61.875 62.300 0.044 0.000 0.981 254 V CB 1.157 33.028 31.823 0.079 0.000 0.990 254 V HN 0.317 nan 8.190 nan 0.000 0.474 255 Q N 4.093 123.924 119.800 0.052 0.000 2.267 255 Q HA 0.318 4.658 4.340 0.000 0.000 0.255 255 Q C -0.485 175.553 176.000 0.064 0.000 0.923 255 Q CA -0.232 55.600 55.803 0.048 0.000 0.925 255 Q CB 0.876 29.630 28.738 0.028 0.000 1.195 255 Q HN 0.649 nan 8.270 nan 0.000 0.417 256 N N 3.166 121.912 118.700 0.076 0.000 2.421 256 N HA 0.376 5.116 4.740 0.000 0.000 0.285 256 N C -0.799 174.785 175.510 0.123 0.000 1.027 256 N CA -0.231 52.876 53.050 0.096 0.000 0.918 256 N CB 1.408 39.964 38.487 0.115 0.000 1.152 256 N HN 0.400 nan 8.380 nan 0.000 0.485 257 I N 2.170 122.816 120.570 0.127 0.000 2.377 257 I HA 0.342 4.512 4.170 0.000 0.000 0.293 257 I C -0.729 175.563 176.117 0.292 0.000 0.987 257 I CA -0.666 60.708 61.300 0.124 0.000 1.185 257 I CB 0.921 38.910 38.000 -0.018 0.000 1.341 257 I HN 0.338 nan 8.210 nan 0.000 0.455 258 F N 5.136 125.132 119.950 0.076 0.000 2.529 258 F HA 0.612 5.139 4.527 0.000 0.000 0.320 258 F C -0.549 175.320 175.800 0.115 0.000 1.118 258 F CA -0.315 57.747 58.000 0.103 0.000 0.915 258 F CB 1.782 40.847 39.000 0.108 0.000 1.161 258 F HN 0.334 nan 8.300 nan 0.000 0.445 259 S N 3.862 119.257 115.700 -0.508 0.000 2.548 259 S HA 0.816 5.286 4.470 0.000 0.000 0.286 259 S C -1.540 172.639 174.600 -0.701 0.000 1.098 259 S CA -0.808 57.145 58.200 -0.412 0.000 0.930 259 S CB 2.060 65.258 63.200 -0.004 0.000 1.070 259 S HN 0.650 nan 8.310 nan 0.000 0.480 260 V N 3.240 122.931 119.914 -0.372 0.000 2.711 260 V HA 0.756 4.876 4.120 0.000 0.000 0.304 260 V C -1.845 174.219 176.094 -0.050 0.000 1.097 260 V CA -0.222 61.930 62.300 -0.248 0.000 0.906 260 V CB 1.437 33.131 31.823 -0.215 0.000 1.015 260 V HN 1.057 nan 8.190 nan 0.000 0.427 261 E N 5.143 125.332 120.200 -0.018 0.000 2.422 261 E HA 0.397 4.747 4.350 0.000 0.000 0.280 261 E C -1.270 175.359 176.600 0.048 0.000 1.091 261 E CA -1.167 55.255 56.400 0.036 0.000 0.849 261 E CB 1.556 31.283 29.700 0.044 0.000 1.353 261 E HN 0.631 nan 8.360 nan 0.000 0.449 262 R N 0.405 120.944 120.500 0.064 0.000 2.623 262 R HA 0.147 4.487 4.340 0.000 0.000 0.271 262 R C 0.297 176.632 176.300 0.058 0.000 1.043 262 R CA -0.177 55.958 56.100 0.058 0.000 1.083 262 R CB 0.346 30.671 30.300 0.041 0.000 0.974 262 R HN 0.414 nan 8.270 nan 0.000 0.436 263 L N 3.869 125.133 121.223 0.068 0.000 2.415 263 L HA 0.040 4.380 4.340 0.000 0.000 0.269 263 L C -0.390 176.536 176.870 0.095 0.000 1.244 263 L CA 0.337 55.221 54.840 0.073 0.000 1.113 263 L CB -0.259 41.857 42.059 0.094 0.000 1.352 263 L HN 0.536 nan 8.230 nan 0.000 0.433 264 D N 1.662 122.076 120.400 0.023 0.000 2.619 264 D HA 0.067 4.707 4.640 0.000 0.000 0.241 264 D C 0.416 176.584 176.300 -0.220 0.000 1.087 264 D CA -0.482 53.456 54.000 -0.103 0.000 0.851 264 D CB 1.503 42.288 40.800 -0.024 0.000 1.474 264 D HN 0.401 nan 8.370 nan 0.000 0.478 265 Y N 1.043 121.229 120.300 -0.190 0.000 2.497 265 Y HA -0.047 4.503 4.550 0.000 0.000 0.292 265 Y C 2.044 177.912 175.900 -0.054 0.000 1.137 265 Y CA 0.835 58.850 58.100 -0.141 0.000 1.285 265 Y CB -0.541 37.801 38.460 -0.196 0.000 0.991 265 Y HN 0.218 nan 8.280 nan 0.000 0.556 266 S N 0.159 115.805 115.700 -0.090 0.000 2.447 266 S HA -0.113 4.357 4.470 0.000 0.000 0.233 266 S C 1.532 176.150 174.600 0.030 0.000 1.006 266 S CA 0.608 58.809 58.200 0.002 0.000 0.957 266 S CB -0.233 62.874 63.200 -0.155 0.000 0.773 266 S HN 0.391 nan 8.310 nan 0.000 0.507 267 K N 1.012 121.420 120.400 0.014 0.000 2.426 267 K HA 0.205 4.525 4.320 0.000 0.000 0.193 267 K C 1.351 177.947 176.600 -0.007 0.000 1.028 267 K CA 0.598 56.897 56.287 0.020 0.000 1.047 267 K CB -0.763 31.752 32.500 0.026 0.000 0.821 267 K HN 0.589 nan 8.250 nan 0.000 0.513 268 G N 2.326 111.112 108.800 -0.023 0.000 2.273 268 G HA2 -0.244 3.716 3.960 0.000 0.000 0.280 268 G HA3 -0.244 3.716 3.960 0.000 0.000 0.280 268 G C 0.671 175.534 174.900 -0.063 0.000 1.047 268 G CA 0.085 45.150 45.100 -0.058 0.000 0.869 268 G HN 0.140 nan 8.290 nan 0.000 0.502 269 L N 0.250 121.417 121.223 -0.093 0.000 2.046 269 L HA 0.028 4.368 4.340 0.000 0.000 0.208 269 L C 0.693 177.365 176.870 -0.330 0.000 1.077 269 L CA 2.456 57.186 54.840 -0.184 0.000 0.747 269 L CB -1.668 40.235 42.059 -0.260 0.000 0.896 269 L HN 0.216 nan 8.230 nan 0.000 0.432 270 P HA -0.139 nan 4.420 nan 0.000 0.216 270 P C 1.383 178.668 177.300 -0.024 0.000 1.150 270 P CA 1.079 64.053 63.100 -0.209 0.000 0.837 270 P CB 0.143 31.768 31.700 -0.126 0.000 0.786 271 E N -0.774 119.413 120.200 -0.022 0.000 2.077 271 E HA -0.154 4.196 4.350 0.000 0.000 0.193 271 E C 2.176 178.814 176.600 0.062 0.000 0.989 271 E CA 0.952 57.358 56.400 0.010 0.000 0.800 271 E CB -0.566 29.093 29.700 -0.067 0.000 0.746 271 E HN 0.111 nan 8.360 nan 0.000 0.452 272 R N -0.524 120.027 120.500 0.084 0.000 2.081 272 R HA -0.124 4.216 4.340 0.000 0.000 0.235 272 R C 1.752 178.247 176.300 0.326 0.000 1.131 272 R CA 1.168 57.361 56.100 0.155 0.000 0.960 272 R CB -0.209 30.207 30.300 0.193 0.000 0.856 272 R HN 0.135 nan 8.270 nan 0.000 0.436 273 F N 0.878 120.898 119.950 0.118 0.000 2.171 273 F HA -0.144 4.383 4.527 0.000 0.000 0.300 273 F C 2.033 177.926 175.800 0.156 0.000 1.090 273 F CA 0.978 59.093 58.000 0.191 0.000 1.293 273 F CB -0.544 38.532 39.000 0.126 0.000 1.013 273 F HN 0.042 nan 8.300 nan 0.000 0.486 274 L N -1.014 120.380 121.223 0.285 0.000 2.156 274 L HA -0.126 4.214 4.340 0.000 0.000 0.208 274 L C 2.618 179.563 176.870 0.124 0.000 1.095 274 L CA 0.942 55.887 54.840 0.176 0.000 0.770 274 L CB -0.952 41.185 42.059 0.130 0.000 0.914 274 L HN 0.088 nan 8.230 nan 0.000 0.439 275 A N -0.549 122.339 122.820 0.114 0.000 1.898 275 A HA -0.272 4.048 4.320 0.000 0.000 0.216 275 A C 2.187 179.806 177.584 0.059 0.000 1.181 275 A CA 1.356 53.433 52.037 0.066 0.000 0.620 275 A CB -0.795 18.223 19.000 0.029 0.000 0.819 275 A HN 0.425 nan 8.150 nan 0.000 0.442 276 Y N 0.665 120.918 120.300 -0.079 0.000 2.181 276 Y HA -0.180 4.370 4.550 -0.000 0.000 0.288 276 Y C 2.318 178.164 175.900 -0.090 0.000 1.146 276 Y CA 1.959 59.980 58.100 -0.132 0.000 1.164 276 Y CB -0.374 37.986 38.460 -0.168 0.000 0.982 276 Y HN 0.557 nan 8.280 nan 0.000 0.515 277 E N -0.114 120.034 120.200 -0.088 0.000 2.085 277 E HA -0.243 4.107 4.350 0.000 0.000 0.194 277 E C 2.270 178.738 176.600 -0.220 0.000 0.994 277 E CA 1.258 57.523 56.400 -0.225 0.000 0.801 277 E CB -0.336 29.375 29.700 0.019 0.000 0.743 277 E HN 0.512 nan 8.360 nan 0.000 0.453 278 A N 1.066 123.854 122.820 -0.054 0.000 1.933 278 A HA -0.174 4.147 4.320 0.000 0.000 0.218 278 A C 2.154 179.778 177.584 0.066 0.000 1.175 278 A CA 1.378 53.427 52.037 0.020 0.000 0.628 278 A CB -0.672 18.371 19.000 0.071 0.000 0.814 278 A HN 0.409 nan 8.150 nan 0.000 0.444 279 L N -0.900 120.323 121.223 0.001 0.000 2.017 279 L HA -0.126 4.214 4.340 0.000 0.000 0.208 279 L C 2.126 179.048 176.870 0.086 0.000 1.073 279 L CA 1.660 56.531 54.840 0.052 0.000 0.745 279 L CB -0.445 41.520 42.059 -0.157 0.000 0.894 279 L HN 0.249 nan 8.230 nan 0.000 0.432 280 L N -0.233 120.862 121.223 -0.213 0.000 2.046 280 L HA -0.175 4.165 4.340 0.000 0.000 0.208 280 L C 2.593 179.529 176.870 0.111 0.000 1.077 280 L CA 1.717 56.477 54.840 -0.134 0.000 0.747 280 L CB -1.258 40.390 42.059 -0.686 0.000 0.896 280 L HN 0.476 nan 8.230 nan 0.000 0.432 281 E N -0.479 119.673 120.200 -0.080 0.000 2.072 281 E HA -0.188 4.162 4.350 0.000 0.000 0.191 281 E C 1.710 178.341 176.600 0.052 0.000 0.985 281 E CA 1.003 57.438 56.400 0.058 0.000 0.801 281 E CB 0.214 29.956 29.700 0.070 0.000 0.750 281 E HN 0.420 nan 8.360 nan 0.000 0.452 282 K N -0.921 119.510 120.400 0.052 0.000 2.354 282 K HA 0.048 4.368 4.320 0.000 0.000 0.194 282 K C -0.264 176.172 176.600 -0.274 0.000 1.038 282 K CA 0.078 56.301 56.287 -0.107 0.000 1.052 282 K CB 0.636 33.044 32.500 -0.154 0.000 0.861 282 K HN 0.101 nan 8.250 nan 0.000 0.535 283 Y N 0.235 120.537 120.300 0.002 0.000 2.562 283 Y HA 0.218 4.768 4.550 0.000 0.000 0.363 283 Y C -2.121 173.754 175.900 -0.042 0.000 0.991 283 Y CA -2.258 55.835 58.100 -0.011 0.000 1.121 283 Y CB 1.043 39.562 38.460 0.097 0.000 1.159 283 Y HN -0.017 nan 8.280 nan 0.000 0.651 284 P HA -0.285 nan 4.420 nan 0.000 0.217 284 P C 1.635 178.879 177.300 -0.094 0.000 1.148 284 P CA 1.574 64.574 63.100 -0.167 0.000 0.834 284 P CB 0.272 31.862 31.700 -0.182 0.000 0.783 285 Q N -1.189 118.541 119.800 -0.116 0.000 2.368 285 Q HA -0.220 4.120 4.340 0.000 0.000 0.210 285 Q C 0.990 176.890 176.000 -0.167 0.000 0.982 285 Q CA 1.616 57.316 55.803 -0.171 0.000 0.884 285 Q CB -1.160 27.441 28.738 -0.229 0.000 0.933 285 Q HN 0.453 nan 8.270 nan 0.000 0.460 286 H N -0.165 118.961 119.070 0.094 0.000 2.551 286 H HA 0.213 4.769 4.556 0.000 0.000 0.271 286 H C 0.022 175.355 175.328 0.008 0.000 0.984 286 H CA -0.149 55.937 56.048 0.063 0.000 1.164 286 H CB 0.033 29.844 29.762 0.081 0.000 1.437 286 H HN 0.408 nan 8.280 nan 0.000 0.550 287 H N 0.335 119.354 119.070 -0.086 0.000 2.928 287 H HA 0.067 4.623 4.556 0.000 0.000 0.338 287 H C 1.185 176.085 175.328 -0.713 0.000 1.047 287 H CA 0.794 56.632 56.048 -0.351 0.000 1.435 287 H CB 0.861 30.529 29.762 -0.157 0.000 1.428 287 H HN 0.547 nan 8.280 nan 0.000 0.590 288 G N 3.227 110.985 108.800 -1.737 0.000 2.189 288 G HA2 -0.353 3.607 3.960 0.000 0.000 0.267 288 G HA3 -0.353 3.607 3.960 0.000 0.000 0.267 288 G C 0.940 175.286 174.900 -0.923 0.000 0.975 288 G CA 0.837 44.901 45.100 -1.726 0.000 0.644 288 G HN 0.640 nan 8.290 nan 0.000 0.537 289 K N -0.367 119.741 120.400 -0.487 0.000 2.438 289 K HA 0.439 4.759 4.320 0.000 0.000 0.206 289 K C 0.935 177.572 176.600 0.062 0.000 1.081 289 K CA 0.485 56.700 56.287 -0.120 0.000 1.053 289 K CB 0.680 33.163 32.500 -0.029 0.000 0.908 289 K HN 0.704 nan 8.250 nan 0.000 0.556 290 I N -2.665 118.029 120.570 0.208 0.000 3.042 290 I HA 0.562 4.732 4.170 0.000 0.000 0.310 290 I C -1.265 175.138 176.117 0.476 0.000 1.117 290 I CA -1.308 60.162 61.300 0.282 0.000 1.003 290 I CB 2.294 40.411 38.000 0.195 0.000 1.228 290 I HN -0.209 nan 8.210 nan 0.000 0.443 291 R N 2.316 122.982 120.500 0.277 0.000 2.626 291 R HA 0.407 4.747 4.340 0.000 0.000 0.274 291 R C -2.380 173.962 176.300 0.069 0.000 1.031 291 R CA -0.616 55.583 56.100 0.164 0.000 0.898 291 R CB 2.381 32.660 30.300 -0.034 0.000 1.222 291 R HN 0.764 nan 8.270 nan 0.000 0.455 292 Y N 2.452 122.577 120.300 -0.291 0.000 2.328 292 Y HA 0.450 5.000 4.550 0.000 0.000 0.336 292 Y C -1.346 174.392 175.900 -0.270 0.000 0.960 292 Y CA -0.571 57.242 58.100 -0.480 0.000 1.134 292 Y CB 1.968 39.638 38.460 -1.316 0.000 1.166 292 Y HN 0.497 nan 8.280 nan 0.000 0.464 293 T N 6.806 121.259 114.554 -0.168 0.000 2.770 293 T HA 0.298 4.648 4.350 0.000 0.000 0.283 293 T C -0.987 173.490 174.700 -0.372 0.000 0.988 293 T CA -0.541 61.450 62.100 -0.182 0.000 0.957 293 T CB 1.027 69.986 68.868 0.151 0.000 0.930 293 T HN 0.552 nan 8.240 nan 0.000 0.443 294 Q N 3.560 123.086 119.800 -0.456 0.000 2.341 294 Q HA 0.533 4.873 4.340 0.000 0.000 0.268 294 Q C -1.300 174.615 176.000 -0.141 0.000 1.013 294 Q CA -0.421 55.197 55.803 -0.308 0.000 0.798 294 Q CB 0.567 29.207 28.738 -0.163 0.000 1.253 294 Q HN 0.666 nan 8.270 nan 0.000 0.457 295 I N 2.937 123.363 120.570 -0.241 0.000 2.331 295 I HA 0.683 4.853 4.170 0.000 0.000 0.292 295 I C -0.439 175.641 176.117 -0.061 0.000 0.998 295 I CA -0.769 60.425 61.300 -0.176 0.000 1.267 295 I CB 1.595 39.406 38.000 -0.315 0.000 1.386 295 I HN 0.770 nan 8.210 nan 0.000 0.476 296 A N 8.804 131.632 122.820 0.014 0.000 2.876 296 A HA 0.531 4.851 4.320 0.000 0.000 0.309 296 A C -2.731 174.896 177.584 0.072 0.000 1.168 296 A CA -1.226 50.857 52.037 0.076 0.000 0.762 296 A CB 0.346 19.456 19.000 0.182 0.000 1.262 296 A HN 0.343 nan 8.150 nan 0.000 0.435 297 P HA 0.175 nan 4.420 nan 0.000 0.271 297 P C 0.194 177.534 177.300 0.066 0.000 1.218 297 P CA 0.468 63.619 63.100 0.084 0.000 0.780 297 P CB 0.585 32.373 31.700 0.145 0.000 0.901 298 T N 1.562 116.144 114.554 0.046 0.000 2.928 298 T HA 0.232 4.582 4.350 0.000 0.000 0.305 298 T C 0.471 175.169 174.700 -0.003 0.000 1.035 298 T CA 0.550 62.667 62.100 0.028 0.000 1.145 298 T CB -0.114 68.762 68.868 0.014 0.000 0.963 298 T HN 0.434 nan 8.240 nan 0.000 0.545 299 S N 2.645 118.325 115.700 -0.035 0.000 2.571 299 S HA 0.440 4.910 4.470 0.000 0.000 0.284 299 S C -0.213 174.189 174.600 -0.330 0.000 1.128 299 S CA -0.931 57.185 58.200 -0.139 0.000 0.970 299 S CB 0.524 63.646 63.200 -0.130 0.000 1.039 299 S HN 0.765 nan 8.310 nan 0.000 0.485 300 R N 2.332 122.630 120.500 -0.337 0.000 3.333 300 R HA -0.158 4.182 4.340 0.000 0.000 0.256 300 R C 1.146 177.263 176.300 -0.304 0.000 1.010 300 R CA 0.641 56.471 56.100 -0.451 0.000 0.680 300 R CB -2.128 27.567 30.300 -1.008 0.000 1.102 300 R HN 0.836 nan 8.270 nan 0.000 0.440 301 G N 0.161 108.891 108.800 -0.117 0.000 2.559 301 G HA2 -0.206 3.754 3.960 0.000 0.000 0.216 301 G HA3 -0.206 3.754 3.960 0.000 0.000 0.216 301 G C 0.766 175.671 174.900 0.009 0.000 1.126 301 G CA 0.675 45.758 45.100 -0.028 0.000 0.778 301 G HN 0.390 nan 8.290 nan 0.000 0.543 302 D N -0.049 120.352 120.400 0.002 0.000 2.339 302 D HA 0.102 4.743 4.640 0.000 0.000 0.217 302 D C 0.433 176.759 176.300 0.043 0.000 1.050 302 D CA 0.079 54.099 54.000 0.033 0.000 0.856 302 D CB 1.007 41.833 40.800 0.043 0.000 0.922 302 D HN 0.067 nan 8.370 nan 0.000 0.518 303 V N 1.840 121.781 119.914 0.046 0.000 2.407 303 V HA 0.014 4.134 4.120 0.000 0.000 0.278 303 V C 1.449 177.645 176.094 0.170 0.000 1.037 303 V CA -0.364 62.001 62.300 0.109 0.000 0.900 303 V CB 1.907 33.813 31.823 0.138 0.000 0.983 303 V HN -0.131 nan 8.190 nan 0.000 0.459 304 Q N 5.522 125.396 119.800 0.123 0.000 2.045 304 Q HA -0.227 4.113 4.340 0.000 0.000 0.206 304 Q C 2.111 178.173 176.000 0.103 0.000 0.991 304 Q CA 2.656 58.520 55.803 0.100 0.000 0.851 304 Q CB -0.406 28.372 28.738 0.066 0.000 0.911 304 Q HN 0.929 nan 8.270 nan 0.000 0.418 305 A N -0.895 121.984 122.820 0.098 0.000 1.948 305 A HA -0.222 4.098 4.320 0.000 0.000 0.220 305 A C 1.905 179.514 177.584 0.042 0.000 1.177 305 A CA 1.775 53.823 52.037 0.018 0.000 0.636 305 A CB -1.017 17.948 19.000 -0.058 0.000 0.815 305 A HN 0.608 nan 8.150 nan 0.000 0.449 306 Y N -0.324 120.046 120.300 0.117 0.000 2.263 306 Y HA -0.160 4.390 4.550 0.000 0.000 0.292 306 Y C 2.761 178.655 175.900 -0.010 0.000 1.130 306 Y CA 1.701 59.839 58.100 0.063 0.000 1.179 306 Y CB -0.344 38.114 38.460 -0.004 0.000 0.998 306 Y HN 0.403 nan 8.280 nan 0.000 0.532 307 Q N 0.031 119.904 119.800 0.121 0.000 2.084 307 Q HA -0.205 4.135 4.340 0.000 0.000 0.202 307 Q C 1.549 177.510 176.000 -0.065 0.000 0.978 307 Q CA 1.633 57.423 55.803 -0.021 0.000 0.844 307 Q CB -0.143 28.626 28.738 0.052 0.000 0.898 307 Q HN 0.460 nan 8.270 nan 0.000 0.426 308 D N 0.579 121.004 120.400 0.041 0.000 2.097 308 D HA -0.150 4.490 4.640 0.000 0.000 0.195 308 D C 1.767 178.076 176.300 0.016 0.000 0.989 308 D CA 0.852 54.890 54.000 0.063 0.000 0.827 308 D CB -0.183 40.636 40.800 0.032 0.000 0.966 308 D HN 0.148 nan 8.370 nan 0.000 0.456 309 I N 0.681 121.242 120.570 -0.015 0.000 2.394 309 I HA -0.183 3.987 4.170 0.000 0.000 0.251 309 I C 2.324 178.402 176.117 -0.064 0.000 1.136 309 I CA 0.983 62.263 61.300 -0.035 0.000 1.425 309 I CB -0.002 37.987 38.000 -0.019 0.000 1.079 309 I HN -0.152 nan 8.210 nan 0.000 0.425 310 R N -0.627 119.825 120.500 -0.079 0.000 2.073 310 R HA -0.211 4.129 4.340 0.000 0.000 0.234 310 R C 2.385 178.628 176.300 -0.094 0.000 1.134 310 R CA 1.628 57.666 56.100 -0.102 0.000 0.952 310 R CB -0.370 29.842 30.300 -0.147 0.000 0.850 310 R HN 0.449 nan 8.270 nan 0.000 0.433 311 H N 0.468 119.550 119.070 0.020 0.000 2.353 311 H HA -0.094 4.462 4.556 0.000 0.000 0.300 311 H C 2.075 177.393 175.328 -0.018 0.000 1.090 311 H CA 1.549 57.605 56.048 0.013 0.000 1.327 311 H CB -0.194 29.579 29.762 0.019 0.000 1.383 311 H HN 0.424 nan 8.280 nan 0.000 0.508 312 Q N -0.260 119.581 119.800 0.068 0.000 2.135 312 Q HA -0.130 4.210 4.340 0.000 0.000 0.204 312 Q C 2.314 178.266 176.000 -0.081 0.000 0.981 312 Q CA 0.985 56.785 55.803 -0.004 0.000 0.856 312 Q CB -0.063 28.654 28.738 -0.035 0.000 0.902 312 Q HN 0.179 nan 8.270 nan 0.000 0.425 313 L N 0.880 122.002 121.223 -0.168 0.000 2.109 313 L HA -0.124 4.216 4.340 0.000 0.000 0.207 313 L C 1.826 178.517 176.870 -0.297 0.000 1.086 313 L CA 1.625 56.242 54.840 -0.371 0.000 0.760 313 L CB -0.192 41.556 42.059 -0.519 0.000 0.910 313 L HN 0.136 nan 8.230 nan 0.000 0.437 314 E N -0.689 119.434 120.200 -0.128 0.000 2.058 314 E HA -0.246 4.104 4.350 0.000 0.000 0.194 314 E C 1.993 178.615 176.600 0.038 0.000 0.997 314 E CA 1.420 57.827 56.400 0.012 0.000 0.801 314 E CB -0.209 29.575 29.700 0.140 0.000 0.746 314 E HN 0.504 nan 8.360 nan 0.000 0.450 315 N N 0.336 119.061 118.700 0.041 0.000 2.120 315 N HA -0.167 4.573 4.740 0.000 0.000 0.188 315 N C 1.703 177.255 175.510 0.069 0.000 1.024 315 N CA 0.879 53.959 53.050 0.051 0.000 0.852 315 N CB 0.062 38.575 38.487 0.044 0.000 1.003 315 N HN 0.158 nan 8.380 nan 0.000 0.424 316 E N 0.950 121.197 120.200 0.077 0.000 2.106 316 E HA -0.073 4.277 4.350 0.000 0.000 0.192 316 E C 1.879 178.624 176.600 0.242 0.000 0.984 316 E CA 0.468 56.976 56.400 0.179 0.000 0.806 316 E CB -0.225 29.603 29.700 0.214 0.000 0.750 316 E HN 0.325 nan 8.360 nan 0.000 0.458 317 A N 0.993 123.943 122.820 0.216 0.000 1.898 317 A HA -0.060 4.260 4.320 0.000 0.000 0.216 317 A C 2.478 180.107 177.584 0.075 0.000 1.181 317 A CA 1.855 53.965 52.037 0.122 0.000 0.620 317 A CB -1.003 18.057 19.000 0.100 0.000 0.819 317 A HN 0.331 nan 8.150 nan 0.000 0.442 318 G N -0.630 108.216 108.800 0.077 0.000 2.418 318 G HA2 -0.247 3.713 3.960 0.000 0.000 0.217 318 G HA3 -0.247 3.713 3.960 0.000 0.000 0.217 318 G C 1.757 176.688 174.900 0.051 0.000 1.158 318 G CA 1.035 46.168 45.100 0.055 0.000 0.771 318 G HN 0.557 nan 8.290 nan 0.000 0.545 319 R N -0.006 120.535 120.500 0.069 0.000 2.073 319 R HA 0.047 4.387 4.340 0.000 0.000 0.234 319 R C 2.553 178.904 176.300 0.085 0.000 1.134 319 R CA 1.256 57.396 56.100 0.067 0.000 0.952 319 R CB -0.320 30.028 30.300 0.080 0.000 0.850 319 R HN 0.417 nan 8.270 nan 0.000 0.433 320 I N 1.169 121.818 120.570 0.132 0.000 2.286 320 I HA -0.247 3.924 4.170 0.000 0.000 0.245 320 I C 1.841 178.062 176.117 0.173 0.000 1.104 320 I CA 0.945 62.373 61.300 0.214 0.000 1.397 320 I CB -0.352 37.771 38.000 0.205 0.000 1.072 320 I HN 0.231 nan 8.210 nan 0.000 0.417 321 N N 1.081 119.821 118.700 0.068 0.000 2.188 321 N HA -0.105 4.635 4.740 0.000 0.000 0.184 321 N C 1.902 177.415 175.510 0.006 0.000 1.018 321 N CA 1.549 54.602 53.050 0.006 0.000 0.858 321 N CB -0.521 37.940 38.487 -0.043 0.000 0.989 321 N HN 0.414 nan 8.380 nan 0.000 0.426 322 G N 0.732 109.537 108.800 0.008 0.000 2.443 322 G HA2 -0.220 3.740 3.960 0.000 0.000 0.219 322 G HA3 -0.220 3.740 3.960 0.000 0.000 0.219 322 G C 1.640 176.514 174.900 -0.043 0.000 1.131 322 G CA 0.582 45.677 45.100 -0.009 0.000 0.775 322 G HN 0.309 nan 8.290 nan 0.000 0.547 323 K N -1.080 119.265 120.400 -0.091 0.000 2.168 323 K HA 0.115 4.435 4.320 0.000 0.000 0.201 323 K C 1.655 178.040 176.600 -0.359 0.000 1.049 323 K CA 0.365 56.483 56.287 -0.281 0.000 0.974 323 K CB 0.052 32.278 32.500 -0.457 0.000 0.792 323 K HN 0.379 nan 8.250 nan 0.000 0.463 324 Y N 0.122 120.453 120.300 0.053 0.000 2.458 324 Y HA 0.289 4.839 4.550 -0.000 0.000 0.254 324 Y C 1.136 177.086 175.900 0.082 0.000 1.120 324 Y CA -0.204 57.951 58.100 0.093 0.000 1.282 324 Y CB 0.218 38.701 38.460 0.038 0.000 1.109 324 Y HN 0.009 nan 8.280 nan 0.000 0.526 325 G N 0.735 109.592 108.800 0.095 0.000 2.614 325 G HA2 0.312 4.272 3.960 0.000 0.000 0.239 325 G HA3 0.312 4.272 3.960 0.000 0.000 0.239 325 G C -0.356 174.652 174.900 0.180 0.000 1.240 325 G CA -0.239 44.886 45.100 0.041 0.000 0.842 325 G HN 0.234 nan 8.290 nan 0.000 0.584 326 Q N -0.421 119.530 119.800 0.251 0.000 2.445 326 Q HA 0.396 4.736 4.340 0.000 0.000 0.281 326 Q C 1.426 177.532 176.000 0.175 0.000 1.101 326 Q CA -1.010 54.944 55.803 0.252 0.000 0.833 326 Q CB 2.149 31.105 28.738 0.364 0.000 1.416 326 Q HN 0.397 nan 8.270 nan 0.000 0.451 327 L N -0.120 121.186 121.223 0.140 0.000 2.079 327 L HA -0.122 4.218 4.340 0.000 0.000 0.210 327 L C 1.373 178.315 176.870 0.120 0.000 1.081 327 L CA 1.663 56.565 54.840 0.104 0.000 0.752 327 L CB -0.111 41.998 42.059 0.084 0.000 0.896 327 L HN 0.823 nan 8.230 nan 0.000 0.433 328 G N -2.756 106.143 108.800 0.166 0.000 3.899 328 G HA2 0.158 4.118 3.960 0.000 0.000 0.293 328 G HA3 0.158 4.118 3.960 0.000 0.000 0.293 328 G C -1.114 173.968 174.900 0.303 0.000 1.054 328 G CA -0.258 44.951 45.100 0.182 0.000 0.846 328 G HN 0.229 nan 8.290 nan 0.000 0.525 329 W N 1.326 122.676 121.300 0.082 0.000 3.268 329 W HA 0.484 5.144 4.660 -0.000 0.000 0.330 329 W C -1.187 175.405 176.519 0.121 0.000 1.074 329 W CA -0.735 56.673 57.345 0.106 0.000 1.263 329 W CB 0.874 30.388 29.460 0.090 0.000 1.250 329 W HN -0.077 nan 8.180 nan 0.000 0.425 330 T N 8.537 122.944 114.554 -0.245 0.000 2.733 330 T HA 0.204 4.555 4.350 0.000 0.000 0.294 330 T C -1.511 172.790 174.700 -0.664 0.000 0.956 330 T CA -0.974 60.904 62.100 -0.369 0.000 0.987 330 T CB 1.517 70.282 68.868 -0.172 0.000 0.920 330 T HN 0.276 nan 8.240 nan 0.000 0.470 331 P HA 0.054 nan 4.420 nan 0.000 0.221 331 P C 0.202 177.459 177.300 -0.070 0.000 1.150 331 P CA 0.476 63.112 63.100 -0.773 0.000 0.800 331 P CB 0.631 31.917 31.700 -0.690 0.000 0.787 332 L N -0.435 120.763 121.223 -0.042 0.000 2.372 332 L HA 0.419 4.759 4.340 0.000 0.000 0.274 332 L C -1.236 175.644 176.870 0.017 0.000 0.988 332 L CA -1.126 53.662 54.840 -0.086 0.000 0.833 332 L CB 1.370 43.314 42.059 -0.192 0.000 1.236 332 L HN -0.260 nan 8.230 nan 0.000 0.410 333 Y N 4.888 125.023 120.300 -0.275 0.000 2.504 333 Y HA 0.237 4.787 4.550 -0.000 0.000 0.339 333 Y C -0.533 175.279 175.900 -0.146 0.000 0.974 333 Y CA -0.659 57.344 58.100 -0.160 0.000 1.232 333 Y CB 0.596 38.990 38.460 -0.110 0.000 1.108 333 Y HN 0.412 nan 8.280 nan 0.000 0.509 334 Y N 4.621 124.857 120.300 -0.107 0.000 2.335 334 Y HA 0.660 5.210 4.550 0.000 0.000 0.339 334 Y C -1.486 174.415 175.900 0.001 0.000 0.987 334 Y CA -1.536 56.532 58.100 -0.053 0.000 1.140 334 Y CB 0.640 39.123 38.460 0.038 0.000 1.173 334 Y HN 0.445 nan 8.280 nan 0.000 0.486 335 L N 7.289 128.258 121.223 -0.424 0.000 2.342 335 L HA 0.355 4.695 4.340 0.000 0.000 0.276 335 L C 0.040 176.639 176.870 -0.452 0.000 0.997 335 L CA -0.462 54.161 54.840 -0.363 0.000 0.838 335 L CB 1.482 43.520 42.059 -0.035 0.000 1.224 335 L HN 0.731 nan 8.230 nan 0.000 0.416 336 N N 4.044 122.413 118.700 -0.552 0.000 3.331 336 N HA 0.200 4.940 4.740 0.000 0.000 0.303 336 N C -0.858 174.600 175.510 -0.087 0.000 1.326 336 N CA -0.171 52.691 53.050 -0.315 0.000 1.207 336 N CB 0.435 38.768 38.487 -0.256 0.000 1.477 336 N HN 0.692 nan 8.380 nan 0.000 0.541 337 Q N 0.385 120.189 119.800 0.007 0.000 2.418 337 Q HA 0.149 4.489 4.340 0.000 0.000 0.282 337 Q C -1.507 174.611 176.000 0.196 0.000 1.044 337 Q CA -0.856 54.999 55.803 0.085 0.000 0.813 337 Q CB 1.925 30.716 28.738 0.090 0.000 1.428 337 Q HN 0.440 nan 8.270 nan 0.000 0.402 338 H N 0.484 119.582 119.070 0.048 0.000 2.487 338 H HA 0.543 5.099 4.556 0.000 0.000 0.333 338 H C -1.559 173.793 175.328 0.040 0.000 1.114 338 H CA -0.047 56.044 56.048 0.072 0.000 1.310 338 H CB 0.521 30.271 29.762 -0.020 0.000 1.462 338 H HN 0.358 nan 8.280 nan 0.000 0.516 339 F N 2.432 121.932 119.950 -0.750 0.000 2.540 339 F HA 0.165 4.692 4.527 -0.000 0.000 0.317 339 F C -0.116 175.353 175.800 -0.552 0.000 1.104 339 F CA -1.040 56.685 58.000 -0.458 0.000 0.913 339 F CB 1.430 40.280 39.000 -0.249 0.000 1.170 339 F HN 0.616 nan 8.300 nan 0.000 0.450 340 D N 2.443 122.754 120.400 -0.148 0.000 2.493 340 D HA -0.027 4.613 4.640 0.000 0.000 0.240 340 D C 1.443 177.715 176.300 -0.048 0.000 1.142 340 D CA 0.485 54.436 54.000 -0.082 0.000 0.872 340 D CB 0.789 41.519 40.800 -0.117 0.000 1.173 340 D HN 0.646 nan 8.370 nan 0.000 0.467 341 R N 3.271 123.762 120.500 -0.016 0.000 2.103 341 R HA -0.210 4.130 4.340 0.000 0.000 0.242 341 R C 1.687 177.978 176.300 -0.015 0.000 1.142 341 R CA 1.707 57.809 56.100 0.002 0.000 0.960 341 R CB 0.109 30.441 30.300 0.053 0.000 0.858 341 R HN 0.424 nan 8.270 nan 0.000 0.439 342 K N 0.090 120.488 120.400 -0.005 0.000 2.063 342 K HA -0.184 4.137 4.320 0.000 0.000 0.208 342 K C 1.987 178.561 176.600 -0.045 0.000 1.048 342 K CA 1.479 57.761 56.287 -0.008 0.000 0.928 342 K CB -0.295 32.210 32.500 0.009 0.000 0.713 342 K HN 0.111 nan 8.250 nan 0.000 0.442 343 L N 1.334 122.529 121.223 -0.046 0.000 2.083 343 L HA -0.117 4.223 4.340 0.000 0.000 0.209 343 L C 1.707 178.476 176.870 -0.167 0.000 1.083 343 L CA 1.493 56.300 54.840 -0.055 0.000 0.752 343 L CB -0.321 41.753 42.059 0.024 0.000 0.899 343 L HN 0.169 nan 8.230 nan 0.000 0.433 344 L N -1.457 119.633 121.223 -0.221 0.000 2.079 344 L HA -0.246 4.095 4.340 0.000 0.000 0.210 344 L C 2.520 178.929 176.870 -0.769 0.000 1.081 344 L CA 1.036 55.565 54.840 -0.518 0.000 0.752 344 L CB -0.599 41.176 42.059 -0.473 0.000 0.896 344 L HN 0.316 nan 8.230 nan 0.000 0.433 345 M N -0.134 119.248 119.600 -0.365 0.000 2.108 345 M HA -0.216 4.264 4.480 0.000 0.000 0.261 345 M C 2.134 178.322 176.300 -0.186 0.000 1.066 345 M CA 1.775 56.990 55.300 -0.143 0.000 1.107 345 M CB -1.036 31.567 32.600 0.005 0.000 1.356 345 M HN 0.190 nan 8.290 nan 0.000 0.406 346 K N 0.114 120.380 120.400 -0.224 0.000 2.103 346 K HA 0.009 4.330 4.320 0.000 0.000 0.204 346 K C 1.976 178.289 176.600 -0.478 0.000 1.052 346 K CA 0.945 57.109 56.287 -0.206 0.000 0.945 346 K CB -0.169 32.275 32.500 -0.094 0.000 0.722 346 K HN 0.282 nan 8.250 nan 0.000 0.443 347 I N 0.283 120.421 120.570 -0.719 0.000 2.252 347 I HA -0.232 3.938 4.170 0.000 0.000 0.245 347 I C 1.749 177.221 176.117 -1.076 0.000 1.102 347 I CA 1.029 61.529 61.300 -1.334 0.000 1.385 347 I CB -0.319 36.929 38.000 -1.254 0.000 1.064 347 I HN -0.023 nan 8.210 nan 0.000 0.414 348 F N 1.166 120.806 119.950 -0.517 0.000 2.091 348 F HA -0.224 4.303 4.527 0.000 0.000 0.299 348 F C 2.723 178.288 175.800 -0.393 0.000 1.103 348 F CA 1.418 59.270 58.000 -0.246 0.000 1.228 348 F CB -1.097 37.832 39.000 -0.119 0.000 0.984 348 F HN -0.036 nan 8.300 nan 0.000 0.477 349 R N -0.273 120.110 120.500 -0.196 0.000 2.091 349 R HA -0.224 4.116 4.340 0.000 0.000 0.238 349 R C 2.122 178.357 176.300 -0.108 0.000 1.136 349 R CA 1.982 57.980 56.100 -0.170 0.000 0.959 349 R CB -0.530 29.706 30.300 -0.107 0.000 0.856 349 R HN 0.474 nan 8.270 nan 0.000 0.437 350 Y N -1.634 118.615 120.300 -0.085 0.000 2.466 350 Y HA 0.438 4.989 4.550 0.001 0.000 0.272 350 Y C -0.101 175.771 175.900 -0.047 0.000 1.169 350 Y CA -1.007 57.049 58.100 -0.074 0.000 1.285 350 Y CB -0.232 38.175 38.460 -0.088 0.000 1.078 350 Y HN -0.232 nan 8.280 nan 0.000 0.523 351 S N 2.638 118.354 115.700 0.026 0.000 2.499 351 S HA 0.033 4.503 4.470 0.000 0.000 0.275 351 S C 0.610 175.343 174.600 0.221 0.000 1.257 351 S CA -0.446 57.850 58.200 0.160 0.000 1.050 351 S CB 0.577 63.879 63.200 0.170 0.000 0.937 351 S HN 0.409 nan 8.310 nan 0.000 0.490 352 D N 1.633 122.141 120.400 0.180 0.000 2.178 352 D HA -0.042 4.598 4.640 0.000 0.000 0.202 352 D C 0.257 176.662 176.300 0.174 0.000 0.974 352 D CA 1.199 55.286 54.000 0.145 0.000 0.841 352 D CB 0.248 41.100 40.800 0.087 0.000 0.953 352 D HN 0.245 nan 8.370 nan 0.000 0.478 353 V N 0.086 120.094 119.914 0.158 0.000 2.638 353 V HA 0.537 4.657 4.120 0.000 0.000 0.306 353 V C 0.221 176.258 176.094 -0.095 0.000 1.052 353 V CA -1.074 61.250 62.300 0.039 0.000 0.885 353 V CB 2.071 33.876 31.823 -0.030 0.000 0.999 353 V HN 0.025 nan 8.190 nan 0.000 0.424 354 G N 3.794 112.238 108.800 -0.594 0.000 2.384 354 G HA2 0.605 4.565 3.960 0.000 0.000 0.316 354 G HA3 0.605 4.565 3.960 0.000 0.000 0.316 354 G C -0.931 173.686 174.900 -0.471 0.000 1.160 354 G CA -0.408 44.160 45.100 -0.887 0.000 0.936 354 G HN 0.625 nan 8.290 nan 0.000 0.455 355 L N 3.957 125.023 121.223 -0.260 0.000 2.277 355 L HA 0.462 4.802 4.340 0.000 0.000 0.284 355 L C -0.765 176.020 176.870 -0.141 0.000 1.028 355 L CA -0.662 54.064 54.840 -0.189 0.000 0.835 355 L CB 1.412 43.359 42.059 -0.187 0.000 1.215 355 L HN 0.192 nan 8.230 nan 0.000 0.425 356 V N 3.212 123.048 119.914 -0.131 0.000 2.289 356 V HA 0.250 4.370 4.120 0.000 0.000 0.272 356 V C 0.377 176.444 176.094 -0.045 0.000 1.026 356 V CA -0.344 61.908 62.300 -0.079 0.000 0.807 356 V CB 1.264 33.035 31.823 -0.086 0.000 1.044 356 V HN 0.813 nan 8.190 nan 0.000 0.443 357 T N 1.830 116.369 114.554 -0.025 0.000 3.532 357 T HA 0.356 4.706 4.350 0.000 0.000 0.241 357 T C -2.270 172.433 174.700 0.006 0.000 1.238 357 T CA -1.616 60.476 62.100 -0.013 0.000 1.405 357 T CB 0.766 69.614 68.868 -0.033 0.000 0.971 357 T HN 0.417 nan 8.240 nan 0.000 0.640 358 P HA 0.192 nan 4.420 nan 0.000 0.272 358 P C 0.573 177.903 177.300 0.051 0.000 1.223 358 P CA -0.578 62.548 63.100 0.044 0.000 0.784 358 P CB 1.110 32.858 31.700 0.080 0.000 0.923 359 L N 0.835 122.050 121.223 -0.014 0.000 2.217 359 L HA 0.081 4.421 4.340 0.000 0.000 0.211 359 L C 1.232 178.051 176.870 -0.086 0.000 1.107 359 L CA 1.654 56.423 54.840 -0.119 0.000 0.783 359 L CB -1.299 40.681 42.059 -0.133 0.000 0.919 359 L HN 0.503 nan 8.230 nan 0.000 0.442 360 R N -0.622 119.908 120.500 0.050 0.000 2.560 360 R HA 0.464 4.804 4.340 0.000 0.000 0.267 360 R C -1.917 174.505 176.300 0.204 0.000 1.150 360 R CA -0.415 55.745 56.100 0.100 0.000 0.997 360 R CB 0.966 31.310 30.300 0.074 0.000 1.250 360 R HN -0.190 nan 8.270 nan 0.000 0.433 361 D N 1.448 121.953 120.400 0.176 0.000 2.927 361 D HA 0.340 4.980 4.640 0.000 0.000 0.219 361 D C 0.757 177.158 176.300 0.169 0.000 1.248 361 D CA 0.011 54.130 54.000 0.200 0.000 0.861 361 D CB 2.100 43.005 40.800 0.175 0.000 1.677 361 D HN 0.513 nan 8.370 nan 0.000 0.511 362 G N 1.746 110.665 108.800 0.198 0.000 2.446 362 G HA2 -0.208 3.752 3.960 0.000 0.000 0.217 362 G HA3 -0.208 3.752 3.960 0.000 0.000 0.217 362 G C 0.982 176.000 174.900 0.197 0.000 1.168 362 G CA 1.820 47.037 45.100 0.196 0.000 0.771 362 G HN 0.433 nan 8.290 nan 0.000 0.551 363 M N -2.389 117.329 119.600 0.196 0.000 1.836 363 M HA 0.298 4.778 4.480 0.000 0.000 0.176 363 M C -0.546 175.832 176.300 0.129 0.000 1.652 363 M CA 0.396 55.792 55.300 0.160 0.000 0.869 363 M CB 0.397 33.094 32.600 0.162 0.000 1.562 363 M HN 0.166 nan 8.290 nan 0.000 0.606 364 N N 1.087 119.869 118.700 0.138 0.000 2.593 364 N HA -0.104 4.636 4.740 0.000 0.000 0.269 364 N C -0.409 175.148 175.510 0.078 0.000 1.356 364 N CA 0.553 53.670 53.050 0.112 0.000 0.884 364 N CB -0.954 37.588 38.487 0.093 0.000 0.913 364 N HN 0.545 nan 8.380 nan 0.000 0.497 365 L N 2.522 123.794 121.223 0.081 0.000 2.270 365 L HA -0.000 4.340 4.340 0.000 0.000 0.210 365 L C 2.344 179.243 176.870 0.048 0.000 1.104 365 L CA 0.559 55.434 54.840 0.057 0.000 0.804 365 L CB -0.090 42.005 42.059 0.061 0.000 0.937 365 L HN 0.384 nan 8.230 nan 0.000 0.450 366 V N 0.722 120.674 119.914 0.064 0.000 2.324 366 V HA -0.372 3.748 4.120 0.000 0.000 0.250 366 V C 2.852 178.886 176.094 -0.101 0.000 1.060 366 V CA 2.023 64.344 62.300 0.034 0.000 1.042 366 V CB -0.879 30.996 31.823 0.087 0.000 0.650 366 V HN 0.515 nan 8.190 nan 0.000 0.450 367 A N -0.166 122.623 122.820 -0.053 0.000 1.892 367 A HA -0.295 4.026 4.320 0.000 0.000 0.218 367 A C 2.283 179.847 177.584 -0.034 0.000 1.188 367 A CA 2.331 54.333 52.037 -0.058 0.000 0.631 367 A CB -0.467 18.520 19.000 -0.022 0.000 0.822 367 A HN 0.601 nan 8.150 nan 0.000 0.447 368 K N -0.566 119.824 120.400 -0.017 0.000 2.062 368 K HA -0.118 4.202 4.320 0.000 0.000 0.205 368 K C 1.975 178.561 176.600 -0.023 0.000 1.051 368 K CA 1.423 57.706 56.287 -0.006 0.000 0.941 368 K CB -0.212 32.291 32.500 0.007 0.000 0.719 368 K HN 0.621 nan 8.250 nan 0.000 0.440 369 E N 0.330 120.506 120.200 -0.040 0.000 2.085 369 E HA -0.241 4.109 4.350 0.000 0.000 0.194 369 E C 1.884 178.368 176.600 -0.194 0.000 0.994 369 E CA 1.400 57.784 56.400 -0.026 0.000 0.801 369 E CB -0.233 29.541 29.700 0.123 0.000 0.743 369 E HN 0.308 nan 8.360 nan 0.000 0.453 370 Y N 1.026 120.933 120.300 -0.654 0.000 2.097 370 Y HA -0.282 4.268 4.550 0.000 0.000 0.282 370 Y C 2.371 178.156 175.900 -0.193 0.000 1.152 370 Y CA 1.736 59.414 58.100 -0.702 0.000 1.136 370 Y CB -0.409 37.651 38.460 -0.666 0.000 0.975 370 Y HN -0.003 nan 8.280 nan 0.000 0.498 371 V N 0.611 120.526 119.914 0.001 0.000 2.343 371 V HA -0.199 3.921 4.120 0.000 0.000 0.247 371 V C 2.218 178.353 176.094 0.068 0.000 1.051 371 V CA 2.152 64.488 62.300 0.059 0.000 1.036 371 V CB -1.281 30.599 31.823 0.096 0.000 0.654 371 V HN 0.501 nan 8.190 nan 0.000 0.451 372 A N 0.248 123.077 122.820 0.016 0.000 1.972 372 A HA 0.087 4.407 4.320 0.000 0.000 0.219 372 A C 2.398 180.008 177.584 0.043 0.000 1.169 372 A CA 2.002 54.063 52.037 0.041 0.000 0.635 372 A CB -1.001 18.019 19.000 0.033 0.000 0.810 372 A HN 1.108 nan 8.150 nan 0.000 0.446 373 A N -1.252 121.567 122.820 -0.001 0.000 2.206 373 A HA 0.114 4.434 4.320 0.000 0.000 0.211 373 A C 0.999 178.529 177.584 -0.090 0.000 1.158 373 A CA 0.190 52.223 52.037 -0.006 0.000 0.761 373 A CB -0.139 18.916 19.000 0.093 0.000 0.801 373 A HN 0.473 nan 8.150 nan 0.000 0.473 374 Q N 1.076 120.786 119.800 -0.149 0.000 2.373 374 Q HA 0.101 4.441 4.340 0.000 0.000 0.255 374 Q C -0.581 175.297 176.000 -0.203 0.000 0.980 374 Q CA -0.192 55.449 55.803 -0.270 0.000 0.882 374 Q CB 0.502 28.947 28.738 -0.488 0.000 1.249 374 Q HN 0.381 nan 8.270 nan 0.000 0.438 375 D N 3.218 123.508 120.400 -0.184 0.000 2.363 375 D HA 0.031 4.671 4.640 0.000 0.000 0.263 375 D C -1.682 174.505 176.300 -0.188 0.000 1.258 375 D CA -1.634 52.288 54.000 -0.129 0.000 0.907 375 D CB 0.932 41.681 40.800 -0.085 0.000 1.107 375 D HN 0.150 nan 8.370 nan 0.000 0.495 376 P HA -0.048 nan 4.420 nan 0.000 0.225 376 P C 0.659 177.924 177.300 -0.057 0.000 1.148 376 P CA 0.746 63.797 63.100 -0.082 0.000 0.779 376 P CB 0.237 31.970 31.700 0.054 0.000 0.780 377 A N -1.311 121.480 122.820 -0.050 0.000 2.169 377 A HA 0.044 4.364 4.320 0.000 0.000 0.212 377 A C 1.152 178.712 177.584 -0.039 0.000 1.153 377 A CA 0.713 52.732 52.037 -0.030 0.000 0.756 377 A CB -0.636 18.354 19.000 -0.017 0.000 0.813 377 A HN 0.151 nan 8.150 nan 0.000 0.471 378 N N -0.336 118.322 118.700 -0.070 0.000 2.732 378 N HA 0.192 4.932 4.740 0.000 0.000 0.230 378 N C -3.365 172.083 175.510 -0.104 0.000 1.487 378 N CA -1.172 51.841 53.050 -0.062 0.000 0.765 378 N CB 1.173 39.639 38.487 -0.035 0.000 1.384 378 N HN 0.015 nan 8.380 nan 0.000 0.530 379 P HA 0.329 nan 4.420 nan 0.000 0.284 379 P C 0.669 177.915 177.300 -0.091 0.000 1.253 379 P CA -0.048 62.902 63.100 -0.251 0.000 0.800 379 P CB 1.178 32.581 31.700 -0.495 0.000 0.961 380 G N 1.519 110.287 108.800 -0.054 0.000 2.653 380 G HA2 0.400 4.360 3.960 0.000 0.000 0.265 380 G HA3 0.400 4.360 3.960 0.000 0.000 0.265 380 G C -0.714 174.315 174.900 0.216 0.000 1.237 380 G CA -0.454 44.715 45.100 0.115 0.000 0.946 380 G HN 0.385 nan 8.290 nan 0.000 0.522 381 V N 0.237 120.301 119.914 0.250 0.000 2.495 381 V HA 0.357 4.477 4.120 0.000 0.000 0.298 381 V C -0.282 175.863 176.094 0.086 0.000 1.031 381 V CA -0.724 61.675 62.300 0.166 0.000 0.871 381 V CB 1.432 33.295 31.823 0.068 0.000 0.988 381 V HN 0.606 nan 8.190 nan 0.000 0.432 382 L N 6.236 127.499 121.223 0.067 0.000 2.265 382 L HA 0.569 4.909 4.340 0.000 0.000 0.288 382 L C -0.332 176.484 176.870 -0.091 0.000 1.058 382 L CA 0.332 55.116 54.840 -0.094 0.000 0.809 382 L CB 1.376 43.436 42.059 0.001 0.000 1.179 382 L HN 0.472 nan 8.230 nan 0.000 0.429 383 V N 6.706 126.533 119.914 -0.145 0.000 2.370 383 V HA 0.486 4.606 4.120 0.000 0.000 0.283 383 V C -0.349 175.683 176.094 -0.103 0.000 1.023 383 V CA -0.514 61.722 62.300 -0.106 0.000 0.857 383 V CB 1.323 33.077 31.823 -0.114 0.000 0.985 383 V HN 0.673 nan 8.190 nan 0.000 0.443 384 L N 4.387 125.567 121.223 -0.073 0.000 2.408 384 L HA 0.643 4.983 4.340 0.000 0.000 0.268 384 L C 0.141 176.980 176.870 -0.052 0.000 0.986 384 L CA 0.104 54.908 54.840 -0.060 0.000 0.820 384 L CB 2.350 44.380 42.059 -0.048 0.000 1.303 384 L HN 0.627 nan 8.230 nan 0.000 0.411 385 S N 2.372 118.052 115.700 -0.033 0.000 2.533 385 S HA 0.098 4.568 4.470 0.000 0.000 0.282 385 S C 1.049 175.602 174.600 -0.078 0.000 1.304 385 S CA 0.356 58.541 58.200 -0.025 0.000 1.063 385 S CB 0.645 63.878 63.200 0.055 0.000 0.881 385 S HN 0.824 nan 8.310 nan 0.000 0.493 386 Q N 3.544 123.212 119.800 -0.220 0.000 2.439 386 Q HA -0.099 4.241 4.340 0.000 0.000 0.211 386 Q C 0.365 176.127 176.000 -0.398 0.000 0.978 386 Q CA 1.549 57.143 55.803 -0.348 0.000 0.897 386 Q CB -0.357 28.081 28.738 -0.500 0.000 0.956 386 Q HN 0.820 nan 8.270 nan 0.000 0.483 387 F N 1.060 121.003 119.950 -0.011 0.000 2.765 387 F HA 0.395 4.922 4.527 0.000 0.000 0.302 387 F C 1.004 176.805 175.800 0.001 0.000 1.111 387 F CA -0.331 57.660 58.000 -0.016 0.000 1.359 387 F CB 0.186 39.172 39.000 -0.023 0.000 1.097 387 F HN 0.054 nan 8.300 nan 0.000 0.577 388 A N 0.373 123.271 122.820 0.131 0.000 2.401 388 A HA 0.507 4.827 4.320 0.000 0.000 0.259 388 A C 1.771 179.406 177.584 0.086 0.000 1.103 388 A CA 0.249 52.350 52.037 0.106 0.000 0.789 388 A CB 0.202 19.245 19.000 0.073 0.000 1.035 388 A HN 0.418 nan 8.150 nan 0.000 0.491 389 G N 1.609 110.473 108.800 0.107 0.000 2.450 389 G HA2 -0.050 3.910 3.960 0.000 0.000 0.220 389 G HA3 -0.050 3.910 3.960 0.000 0.000 0.220 389 G C 1.429 176.382 174.900 0.088 0.000 1.130 389 G CA 1.337 46.501 45.100 0.107 0.000 0.760 389 G HN 1.243 nan 8.290 nan 0.000 0.557 390 A N 0.920 123.787 122.820 0.077 0.000 2.070 390 A HA 0.348 4.669 4.320 0.000 0.000 0.220 390 A C 2.707 180.311 177.584 0.034 0.000 1.159 390 A CA 1.806 53.877 52.037 0.057 0.000 0.656 390 A CB -0.488 18.540 19.000 0.046 0.000 0.800 390 A HN 0.751 nan 8.150 nan 0.000 0.453 391 A N 0.507 123.340 122.820 0.022 0.000 2.070 391 A HA -0.179 4.141 4.320 0.000 0.000 0.220 391 A C 1.830 179.415 177.584 0.001 0.000 1.159 391 A CA 1.464 53.499 52.037 -0.004 0.000 0.656 391 A CB -0.560 18.420 19.000 -0.033 0.000 0.800 391 A HN 0.602 nan 8.150 nan 0.000 0.453 392 N N -0.199 118.513 118.700 0.021 0.000 2.244 392 N HA -0.132 4.608 4.740 0.000 0.000 0.183 392 N C 1.523 177.050 175.510 0.028 0.000 1.016 392 N CA 1.586 54.651 53.050 0.026 0.000 0.866 392 N CB -0.134 38.382 38.487 0.048 0.000 0.980 392 N HN 0.705 nan 8.380 nan 0.000 0.430 393 E N 0.140 120.361 120.200 0.034 0.000 2.162 393 E HA 0.170 4.521 4.350 0.000 0.000 0.193 393 E C 0.382 176.991 176.600 0.015 0.000 0.953 393 E CA 0.046 56.465 56.400 0.031 0.000 0.849 393 E CB 0.337 30.063 29.700 0.044 0.000 0.810 393 E HN 0.158 nan 8.360 nan 0.000 0.470 394 L N 2.035 123.264 121.223 0.011 0.000 2.583 394 L HA 0.133 4.473 4.340 0.000 0.000 0.239 394 L C 1.272 178.139 176.870 -0.004 0.000 1.347 394 L CA -0.098 54.743 54.840 0.002 0.000 1.246 394 L CB 0.143 42.204 42.059 0.003 0.000 1.496 394 L HN 0.097 nan 8.230 nan 0.000 0.413 395 T N -0.550 114.001 114.554 -0.004 0.000 2.915 395 T HA -0.100 4.250 4.350 0.000 0.000 0.269 395 T C 1.749 176.444 174.700 -0.007 0.000 1.071 395 T CA 1.688 63.784 62.100 -0.008 0.000 1.132 395 T CB 0.131 68.996 68.868 -0.005 0.000 0.878 395 T HN 0.631 nan 8.240 nan 0.000 0.479 396 S N 0.533 116.231 115.700 -0.004 0.000 2.631 396 S HA 0.574 5.044 4.470 0.000 0.000 0.217 396 S C 0.773 175.377 174.600 0.007 0.000 0.958 396 S CA -0.342 57.859 58.200 0.002 0.000 0.920 396 S CB -0.006 63.196 63.200 0.004 0.000 0.776 396 S HN 0.505 nan 8.310 nan 0.000 0.517 397 A N 1.573 124.394 122.820 0.002 0.000 2.346 397 A HA 0.571 4.891 4.320 0.000 0.000 0.252 397 A C 0.034 177.612 177.584 -0.011 0.000 1.089 397 A CA -0.507 51.529 52.037 -0.001 0.000 0.797 397 A CB -0.047 18.946 19.000 -0.012 0.000 1.047 397 A HN 0.335 nan 8.150 nan 0.000 0.494 398 L N 2.308 123.521 121.223 -0.018 0.000 2.433 398 L HA 0.177 4.517 4.340 0.000 0.000 0.284 398 L C -0.028 176.819 176.870 -0.038 0.000 1.120 398 L CA 0.189 55.014 54.840 -0.025 0.000 0.879 398 L CB -0.250 41.793 42.059 -0.027 0.000 1.232 398 L HN 0.377 nan 8.230 nan 0.000 0.454 399 I N 5.139 125.686 120.570 -0.039 0.000 2.395 399 I HA 0.379 4.549 4.170 0.000 0.000 0.289 399 I C 0.321 176.402 176.117 -0.060 0.000 1.023 399 I CA -0.347 60.919 61.300 -0.057 0.000 1.350 399 I CB 1.243 39.204 38.000 -0.065 0.000 1.409 399 I HN 0.299 nan 8.210 nan 0.000 0.507 400 V N 2.927 122.799 119.914 -0.070 0.000 3.078 400 V HA 0.537 4.658 4.120 0.000 0.000 0.311 400 V C -0.531 175.522 176.094 -0.067 0.000 1.138 400 V CA -1.054 61.213 62.300 -0.054 0.000 1.007 400 V CB 2.145 33.948 31.823 -0.034 0.000 1.045 400 V HN 0.816 nan 8.190 nan 0.000 0.432 401 N N 2.463 121.152 118.700 -0.019 0.000 2.439 401 N HA 0.478 5.218 4.740 0.000 0.000 0.249 401 N C -2.000 173.564 175.510 0.089 0.000 1.003 401 N CA -1.841 51.247 53.050 0.063 0.000 0.942 401 N CB 2.107 40.665 38.487 0.118 0.000 1.115 401 N HN 0.538 nan 8.380 nan 0.000 0.505 402 P HA -0.083 nan 4.420 nan 0.000 0.230 402 P C 0.008 177.220 177.300 -0.146 0.000 1.158 402 P CA 0.960 64.009 63.100 -0.085 0.000 0.769 402 P CB -0.003 31.587 31.700 -0.184 0.000 0.807 403 Y N -0.817 119.556 120.300 0.122 0.000 2.616 403 Y HA -0.016 4.534 4.550 0.000 0.000 0.296 403 Y C 0.924 176.863 175.900 0.064 0.000 1.154 403 Y CA 0.326 58.472 58.100 0.076 0.000 1.325 403 Y CB -0.165 38.338 38.460 0.071 0.000 1.007 403 Y HN -0.079 nan 8.280 nan 0.000 0.542 404 D N 0.438 120.938 120.400 0.167 0.000 2.462 404 D HA 0.078 4.718 4.640 0.000 0.000 0.249 404 D C 1.126 177.474 176.300 0.079 0.000 1.117 404 D CA -0.458 53.611 54.000 0.115 0.000 0.900 404 D CB 0.495 41.357 40.800 0.103 0.000 1.039 404 D HN 0.241 nan 8.370 nan 0.000 0.516 405 R N 2.412 122.957 120.500 0.075 0.000 2.152 405 R HA -0.117 4.224 4.340 0.000 0.000 0.232 405 R C 0.181 176.520 176.300 0.066 0.000 1.117 405 R CA 0.866 57.004 56.100 0.062 0.000 0.981 405 R CB -0.094 30.248 30.300 0.070 0.000 0.870 405 R HN 0.245 nan 8.270 nan 0.000 0.451 406 D N 1.199 121.643 120.400 0.074 0.000 2.183 406 D HA -0.149 4.491 4.640 0.000 0.000 0.203 406 D C 1.750 178.101 176.300 0.085 0.000 0.969 406 D CA 1.052 55.105 54.000 0.089 0.000 0.842 406 D CB -0.079 40.768 40.800 0.077 0.000 0.957 406 D HN 0.515 nan 8.370 nan 0.000 0.484 407 E N 0.772 121.010 120.200 0.064 0.000 2.072 407 E HA -0.127 4.223 4.350 0.000 0.000 0.191 407 E C 2.133 178.752 176.600 0.031 0.000 0.985 407 E CA 0.640 57.069 56.400 0.049 0.000 0.801 407 E CB 0.272 29.997 29.700 0.042 0.000 0.750 407 E HN -0.024 nan 8.360 nan 0.000 0.452 408 V N 1.373 121.300 119.914 0.022 0.000 2.295 408 V HA -0.271 3.849 4.120 0.000 0.000 0.246 408 V C 2.509 178.590 176.094 -0.021 0.000 1.049 408 V CA 1.850 64.146 62.300 -0.007 0.000 1.024 408 V CB -0.904 30.911 31.823 -0.014 0.000 0.648 408 V HN 0.424 nan 8.190 nan 0.000 0.447 409 A N 0.063 122.888 122.820 0.009 0.000 1.933 409 A HA -0.122 4.198 4.320 0.000 0.000 0.218 409 A C 2.421 179.964 177.584 -0.070 0.000 1.175 409 A CA 2.131 54.158 52.037 -0.017 0.000 0.628 409 A CB -0.764 18.293 19.000 0.096 0.000 0.814 409 A HN 0.586 nan 8.150 nan 0.000 0.444 410 A N -0.178 122.673 122.820 0.052 0.000 1.902 410 A HA 0.173 4.493 4.320 0.000 0.000 0.217 410 A C 2.492 180.070 177.584 -0.010 0.000 1.181 410 A CA 2.009 54.091 52.037 0.075 0.000 0.623 410 A CB -0.959 18.115 19.000 0.123 0.000 0.818 410 A HN 1.045 nan 8.150 nan 0.000 0.443 411 A N -0.242 122.564 122.820 -0.024 0.000 1.902 411 A HA -0.028 4.292 4.320 0.000 0.000 0.217 411 A C 2.171 179.709 177.584 -0.076 0.000 1.181 411 A CA 1.454 53.466 52.037 -0.041 0.000 0.623 411 A CB -0.583 18.393 19.000 -0.040 0.000 0.818 411 A HN 0.471 nan 8.150 nan 0.000 0.443 412 L N -0.668 120.486 121.223 -0.114 0.000 2.017 412 L HA -0.221 4.119 4.340 0.000 0.000 0.208 412 L C 2.443 179.197 176.870 -0.194 0.000 1.073 412 L CA 1.944 56.691 54.840 -0.154 0.000 0.745 412 L CB -0.624 41.332 42.059 -0.172 0.000 0.894 412 L HN 0.523 nan 8.230 nan 0.000 0.432 413 D N -0.112 120.126 120.400 -0.269 0.000 2.123 413 D HA -0.249 4.391 4.640 0.000 0.000 0.196 413 D C 2.332 178.595 176.300 -0.063 0.000 0.992 413 D CA 1.240 55.102 54.000 -0.229 0.000 0.833 413 D CB 0.064 40.636 40.800 -0.381 0.000 0.954 413 D HN 0.048 nan 8.370 nan 0.000 0.455 414 R N -0.228 120.247 120.500 -0.042 0.000 2.073 414 R HA -0.092 4.248 4.340 0.000 0.000 0.234 414 R C 2.217 178.511 176.300 -0.009 0.000 1.134 414 R CA 1.349 57.448 56.100 -0.002 0.000 0.952 414 R CB -0.365 29.938 30.300 0.005 0.000 0.850 414 R HN 0.225 nan 8.270 nan 0.000 0.433 415 A N 1.073 123.873 122.820 -0.032 0.000 1.908 415 A HA -0.150 4.170 4.320 0.000 0.000 0.218 415 A C 2.176 179.749 177.584 -0.019 0.000 1.181 415 A CA 1.309 53.332 52.037 -0.024 0.000 0.627 415 A CB -0.573 18.401 19.000 -0.043 0.000 0.818 415 A HN 0.365 nan 8.150 nan 0.000 0.445 416 L N -0.323 120.869 121.223 -0.052 0.000 2.275 416 L HA -0.102 4.238 4.340 0.000 0.000 0.215 416 L C 2.354 179.229 176.870 0.009 0.000 1.119 416 L CA 1.613 56.422 54.840 -0.051 0.000 0.790 416 L CB -0.298 41.658 42.059 -0.172 0.000 0.919 416 L HN 0.667 nan 8.230 nan 0.000 0.443 417 T N -4.806 109.766 114.554 0.029 0.000 3.044 417 T HA 0.173 4.523 4.350 0.000 0.000 0.260 417 T C 0.610 175.332 174.700 0.038 0.000 1.019 417 T CA -0.351 61.780 62.100 0.052 0.000 0.921 417 T CB 0.064 68.978 68.868 0.077 0.000 1.053 417 T HN 0.011 nan 8.240 nan 0.000 0.533 418 M N 3.988 123.605 119.600 0.029 0.000 2.252 418 M HA 0.228 4.708 4.480 0.000 0.000 0.348 418 M C 0.546 176.862 176.300 0.027 0.000 1.334 418 M CA -0.186 55.130 55.300 0.028 0.000 1.071 418 M CB 0.521 33.137 32.600 0.027 0.000 1.763 418 M HN 0.477 nan 8.290 nan 0.000 0.452 419 S N 4.306 120.022 115.700 0.025 0.000 2.579 419 S HA 0.046 4.516 4.470 0.000 0.000 0.275 419 S C 0.833 175.447 174.600 0.022 0.000 1.345 419 S CA -0.851 57.363 58.200 0.022 0.000 1.031 419 S CB 0.979 64.191 63.200 0.021 0.000 0.892 419 S HN 0.851 nan 8.310 nan 0.000 0.529 420 L N 2.605 123.839 121.223 0.018 0.000 2.043 420 L HA -0.025 4.315 4.340 0.000 0.000 0.212 420 L C 2.622 179.504 176.870 0.019 0.000 1.075 420 L CA 2.506 57.355 54.840 0.015 0.000 0.752 420 L CB -1.555 40.511 42.059 0.010 0.000 0.891 420 L HN 0.970 nan 8.230 nan 0.000 0.432 421 A N -1.168 121.663 122.820 0.019 0.000 1.933 421 A HA -0.252 4.068 4.320 0.000 0.000 0.218 421 A C 2.342 179.942 177.584 0.027 0.000 1.175 421 A CA 1.734 53.784 52.037 0.022 0.000 0.628 421 A CB -0.644 18.367 19.000 0.018 0.000 0.814 421 A HN 0.615 nan 8.150 nan 0.000 0.444 422 E N -0.457 119.759 120.200 0.027 0.000 2.107 422 E HA -0.147 4.204 4.350 0.000 0.000 0.191 422 E C 2.251 178.876 176.600 0.041 0.000 0.982 422 E CA 0.593 57.011 56.400 0.030 0.000 0.809 422 E CB -0.064 29.652 29.700 0.027 0.000 0.756 422 E HN 0.574 nan 8.360 nan 0.000 0.459 423 R N 0.226 120.750 120.500 0.041 0.000 2.073 423 R HA -0.116 4.224 4.340 0.000 0.000 0.234 423 R C 2.491 178.836 176.300 0.075 0.000 1.134 423 R CA 1.546 57.678 56.100 0.052 0.000 0.952 423 R CB -0.323 29.998 30.300 0.035 0.000 0.850 423 R HN 0.276 nan 8.270 nan 0.000 0.433 424 I N 0.081 120.686 120.570 0.059 0.000 2.163 424 I HA -0.320 3.850 4.170 0.000 0.000 0.243 424 I C 2.690 178.867 176.117 0.100 0.000 1.085 424 I CA 1.326 62.676 61.300 0.082 0.000 1.347 424 I CB -0.345 37.685 38.000 0.050 0.000 1.044 424 I HN 0.195 nan 8.210 nan 0.000 0.408 425 S N 0.729 116.468 115.700 0.065 0.000 2.356 425 S HA -0.172 4.298 4.470 0.000 0.000 0.223 425 S C 2.207 176.836 174.600 0.048 0.000 1.032 425 S CA 1.294 59.523 58.200 0.048 0.000 1.005 425 S CB -0.152 63.068 63.200 0.033 0.000 0.867 425 S HN 0.303 nan 8.310 nan 0.000 0.449 426 R N -0.195 120.340 120.500 0.059 0.000 2.081 426 R HA -0.090 4.250 4.340 0.000 0.000 0.235 426 R C 2.564 178.904 176.300 0.067 0.000 1.131 426 R CA 1.573 57.705 56.100 0.054 0.000 0.960 426 R CB -0.723 29.612 30.300 0.059 0.000 0.856 426 R HN 0.631 nan 8.270 nan 0.000 0.436 427 H N 0.562 119.643 119.070 0.018 0.000 2.353 427 H HA -0.040 4.516 4.556 0.000 0.000 0.300 427 H C 1.786 177.118 175.328 0.007 0.000 1.090 427 H CA 1.704 57.761 56.048 0.015 0.000 1.327 427 H CB 0.163 29.930 29.762 0.008 0.000 1.383 427 H HN 0.244 nan 8.280 nan 0.000 0.508 428 A N 1.038 123.826 122.820 -0.053 0.000 1.898 428 A HA -0.150 4.170 4.320 0.000 0.000 0.216 428 A C 2.336 179.853 177.584 -0.111 0.000 1.181 428 A CA 1.525 53.504 52.037 -0.097 0.000 0.620 428 A CB -0.437 18.570 19.000 0.012 0.000 0.819 428 A HN 0.590 nan 8.150 nan 0.000 0.442 429 E N -0.767 119.394 120.200 -0.064 0.000 2.110 429 E HA -0.155 4.195 4.350 0.000 0.000 0.193 429 E C 2.078 178.636 176.600 -0.070 0.000 0.988 429 E CA 1.379 57.750 56.400 -0.049 0.000 0.804 429 E CB -0.220 29.467 29.700 -0.022 0.000 0.745 429 E HN 0.633 nan 8.360 nan 0.000 0.458 430 M N 0.012 119.553 119.600 -0.099 0.000 2.156 430 M HA -0.112 4.368 4.480 0.000 0.000 0.264 430 M C 2.294 178.514 176.300 -0.133 0.000 1.067 430 M CA 0.732 55.976 55.300 -0.094 0.000 1.131 430 M CB -0.076 32.481 32.600 -0.073 0.000 1.368 430 M HN 0.150 nan 8.290 nan 0.000 0.416 431 L N 0.914 121.987 121.223 -0.250 0.000 2.046 431 L HA -0.223 4.117 4.340 0.000 0.000 0.208 431 L C 1.757 178.557 176.870 -0.116 0.000 1.077 431 L CA 2.196 56.899 54.840 -0.229 0.000 0.747 431 L CB -0.808 41.026 42.059 -0.375 0.000 0.896 431 L HN 0.277 nan 8.230 nan 0.000 0.432 432 D N -1.317 119.023 120.400 -0.099 0.000 2.133 432 D HA -0.219 4.421 4.640 0.000 0.000 0.192 432 D C 2.094 178.367 176.300 -0.045 0.000 1.001 432 D CA 1.782 55.748 54.000 -0.058 0.000 0.844 432 D CB -0.005 40.767 40.800 -0.046 0.000 0.944 432 D HN 0.218 nan 8.370 nan 0.000 0.447 433 V N 0.282 120.171 119.914 -0.042 0.000 2.343 433 V HA -0.204 3.916 4.120 0.000 0.000 0.247 433 V C 2.482 178.567 176.094 -0.015 0.000 1.051 433 V CA 1.418 63.704 62.300 -0.023 0.000 1.036 433 V CB -0.395 31.420 31.823 -0.013 0.000 0.654 433 V HN 0.339 nan 8.190 nan 0.000 0.451 434 I N -0.712 119.845 120.570 -0.021 0.000 2.315 434 I HA -0.179 3.991 4.170 0.000 0.000 0.248 434 I C 2.335 178.451 176.117 -0.001 0.000 1.117 434 I CA 0.990 62.286 61.300 -0.007 0.000 1.404 434 I CB -0.229 37.760 38.000 -0.019 0.000 1.071 434 I HN 0.132 nan 8.210 nan 0.000 0.419 435 V N 0.810 120.715 119.914 -0.016 0.000 2.358 435 V HA -0.260 3.860 4.120 0.000 0.000 0.246 435 V C 2.365 178.449 176.094 -0.018 0.000 1.047 435 V CA 1.798 64.093 62.300 -0.010 0.000 1.035 435 V CB -0.493 31.320 31.823 -0.017 0.000 0.658 435 V HN 0.365 nan 8.190 nan 0.000 0.452 436 K N 0.054 120.428 120.400 -0.044 0.000 2.217 436 K HA -0.090 4.230 4.320 0.000 0.000 0.202 436 K C 0.933 177.430 176.600 -0.171 0.000 1.051 436 K CA 1.016 57.240 56.287 -0.103 0.000 0.952 436 K CB -0.081 32.358 32.500 -0.101 0.000 0.736 436 K HN 0.331 nan 8.250 nan 0.000 0.453 437 N N 1.931 120.602 118.700 -0.048 0.000 2.990 437 N HA -0.004 4.736 4.740 0.000 0.000 0.288 437 N C -1.474 174.119 175.510 0.139 0.000 1.624 437 N CA -0.467 52.624 53.050 0.068 0.000 0.961 437 N CB 0.141 38.710 38.487 0.137 0.000 1.259 437 N HN 0.075 nan 8.380 nan 0.000 0.489 438 D N -0.271 120.215 120.400 0.143 0.000 2.451 438 D HA 0.037 4.677 4.640 0.000 0.000 0.259 438 D C 1.440 177.852 176.300 0.187 0.000 1.201 438 D CA -0.668 53.408 54.000 0.127 0.000 1.028 438 D CB 0.603 41.459 40.800 0.093 0.000 1.095 438 D HN 0.078 nan 8.370 nan 0.000 0.539 439 I N 0.266 120.913 120.570 0.128 0.000 2.335 439 I HA -0.247 3.923 4.170 0.000 0.000 0.251 439 I C 1.751 178.027 176.117 0.265 0.000 1.129 439 I CA 1.412 62.806 61.300 0.158 0.000 1.402 439 I CB -0.802 37.238 38.000 0.066 0.000 1.069 439 I HN 0.492 nan 8.210 nan 0.000 0.424 440 N N -0.131 118.692 118.700 0.204 0.000 2.058 440 N HA -0.314 4.426 4.740 0.000 0.000 0.191 440 N C 2.157 177.802 175.510 0.226 0.000 1.037 440 N CA 2.073 55.237 53.050 0.189 0.000 0.848 440 N CB -0.367 38.206 38.487 0.143 0.000 1.021 440 N HN 0.546 nan 8.380 nan 0.000 0.422 441 H N -1.415 117.752 119.070 0.160 0.000 2.352 441 H HA -0.137 4.419 4.556 0.000 0.000 0.299 441 H C 1.769 177.237 175.328 0.233 0.000 1.097 441 H CA 2.350 58.496 56.048 0.164 0.000 1.311 441 H CB -0.611 29.241 29.762 0.150 0.000 1.377 441 H HN 0.494 nan 8.280 nan 0.000 0.504 442 W N 1.553 122.907 121.300 0.089 0.000 2.332 442 W HA -0.239 4.421 4.660 0.000 0.000 0.321 442 W C 2.709 179.234 176.519 0.011 0.000 1.219 442 W CA 2.231 59.608 57.345 0.054 0.000 1.277 442 W CB -0.706 28.790 29.460 0.060 0.000 1.161 442 W HN 0.302 nan 8.180 nan 0.000 0.476 443 Q N 0.828 120.733 119.800 0.174 0.000 2.077 443 Q HA -0.296 4.044 4.340 0.000 0.000 0.206 443 Q C 2.049 177.979 176.000 -0.117 0.000 0.989 443 Q CA 2.480 58.284 55.803 0.001 0.000 0.853 443 Q CB -0.797 28.055 28.738 0.191 0.000 0.907 443 Q HN 0.560 nan 8.270 nan 0.000 0.418 444 E N -0.765 119.405 120.200 -0.050 0.000 2.085 444 E HA -0.178 4.172 4.350 0.000 0.000 0.194 444 E C 2.198 178.706 176.600 -0.155 0.000 0.994 444 E CA 1.579 57.932 56.400 -0.079 0.000 0.801 444 E CB -0.010 29.672 29.700 -0.031 0.000 0.743 444 E HN 0.468 nan 8.360 nan 0.000 0.453 445 C N -0.319 118.859 119.300 -0.203 0.000 2.466 445 C HA -0.069 4.391 4.460 0.000 0.000 0.278 445 C C 2.331 177.199 174.990 -0.203 0.000 1.288 445 C CA 0.171 59.103 59.018 -0.143 0.000 1.722 445 C CB -0.928 26.786 27.740 -0.043 0.000 2.017 445 C HN 0.472 nan 8.230 nan 0.000 0.488 446 F N 1.378 120.902 119.950 -0.709 0.000 2.128 446 F HA -0.039 4.488 4.527 0.000 0.000 0.295 446 F C 2.160 177.448 175.800 -0.854 0.000 1.100 446 F CA 1.530 58.808 58.000 -1.202 0.000 1.260 446 F CB -0.196 37.636 39.000 -1.947 0.000 1.009 446 F HN 0.014 nan 8.300 nan 0.000 0.476 447 I N -0.111 120.163 120.570 -0.492 0.000 2.226 447 I HA -0.255 3.915 4.170 0.000 0.000 0.245 447 I C 2.760 178.707 176.117 -0.284 0.000 1.100 447 I CA 1.648 62.738 61.300 -0.350 0.000 1.374 447 I CB -1.805 36.082 38.000 -0.188 0.000 1.057 447 I HN 0.267 nan 8.210 nan 0.000 0.413 448 S N 0.772 116.335 115.700 -0.229 0.000 2.359 448 S HA -0.220 4.250 4.470 0.000 0.000 0.224 448 S C 1.737 176.224 174.600 -0.188 0.000 1.035 448 S CA 1.870 59.972 58.200 -0.163 0.000 1.018 448 S CB -0.202 62.930 63.200 -0.113 0.000 0.876 448 S HN 0.363 nan 8.310 nan 0.000 0.448 449 D N 0.854 121.106 120.400 -0.246 0.000 2.117 449 D HA -0.060 4.580 4.640 0.000 0.000 0.197 449 D C 1.875 177.995 176.300 -0.299 0.000 0.987 449 D CA 0.896 54.753 54.000 -0.237 0.000 0.829 449 D CB -0.543 40.138 40.800 -0.199 0.000 0.961 449 D HN 0.366 nan 8.370 nan 0.000 0.460 450 L N 1.099 122.047 121.223 -0.458 0.000 2.046 450 L HA -0.103 4.237 4.340 0.000 0.000 0.208 450 L C 1.763 178.515 176.870 -0.196 0.000 1.077 450 L CA 1.752 56.365 54.840 -0.377 0.000 0.747 450 L CB -0.259 41.514 42.059 -0.476 0.000 0.896 450 L HN -0.139 nan 8.230 nan 0.000 0.432 451 K N -0.999 119.299 120.400 -0.170 0.000 2.362 451 K HA -0.131 4.189 4.320 0.000 0.000 0.200 451 K C 1.971 178.523 176.600 -0.079 0.000 1.046 451 K CA 0.918 57.145 56.287 -0.100 0.000 0.952 451 K CB -0.047 32.402 32.500 -0.085 0.000 0.753 451 K HN 0.522 nan 8.250 nan 0.000 0.466 452 Q N 0.269 120.013 119.800 -0.094 0.000 2.297 452 Q HA 0.007 4.347 4.340 0.000 0.000 0.204 452 Q C 0.204 176.171 176.000 -0.055 0.000 0.962 452 Q CA 0.497 56.258 55.803 -0.070 0.000 0.879 452 Q CB 0.117 28.810 28.738 -0.075 0.000 0.947 452 Q HN 0.287 nan 8.270 nan 0.000 0.462 453 I N 1.605 122.140 120.570 -0.058 0.000 2.441 453 I HA 0.021 4.191 4.170 0.000 0.000 0.287 453 I C -0.072 176.034 176.117 -0.017 0.000 1.049 453 I CA -0.617 60.663 61.300 -0.034 0.000 1.381 453 I CB 1.145 39.129 38.000 -0.027 0.000 1.409 453 I HN -0.136 nan 8.210 nan 0.000 0.523 454 V N 6.170 126.080 119.914 -0.007 0.000 2.333 454 V HA 0.524 4.644 4.120 0.000 0.000 0.274 454 V C -1.960 174.143 176.094 0.014 0.000 1.028 454 V CA -1.444 60.856 62.300 0.001 0.000 0.851 454 V CB 0.223 32.044 31.823 -0.002 0.000 1.000 454 V HN 0.578 nan 8.190 nan 0.000 0.456 455 P HA 0.475 nan 4.420 nan 0.000 0.293 455 P C -0.504 176.815 177.300 0.032 0.000 1.298 455 P CA -0.421 62.700 63.100 0.035 0.000 0.757 455 P CB 1.023 32.745 31.700 0.036 0.000 1.262 456 R N 0.000 120.523 120.500 0.038 0.000 2.786 456 R HA 0.000 4.340 4.340 0.000 0.000 0.208 456 R CA 0.000 56.119 56.100 0.031 0.000 0.921 456 R CB 0.000 30.326 30.300 0.042 0.000 0.687 456 R HN 0.000 nan 8.270 nan 0.000 0.535