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 1hr6_1_A DATA FIRST_RESID 14 DATA SEQUENCE ARTDNFKLSS LANGLKVATS NTPGHFSALG LYIDAGSRFE GRNLKGCTHI DATA SEQUENCE LDRLAFKSTE HVEGRAMAET LELLGGNYQC TSSRENLMYQ ASVFNQDVGK DATA SEQUENCE MLQLMSETVR FPKITEQELQ EQKLSAEYEI DEVWMKPELV LPELLHTAAY DATA SEQUENCE SGETLGSPLI CPRGLIPSIS KYYLLDYRNK FYTPENTVAA FVGVPHEKAL DATA SEQUENCE ELTGKYLGDW QSTHPPITKK VAQYTGGESC IPPAPVFGNL PELFHIQIGF DATA SEQUENCE EGLPIDHPDI YALATLQTLL GGGGSFSAGG PGKGMYSRLY THVLNQYYFV DATA SEQUENCE ENCVAFNHSY SDSGIFGISL SCIPQAAPQA VEVIAQQMYN TFANKDLRLT DATA SEQUENCE EDEVSRAKNQ LKSSLLMNLE SKLVELEDMG RQVLMHGRKI PVNEMISKIE DATA SEQUENCE DLKPDDISRV AEMIFTGNVN NAGNGKGRAT VVMQGDRGSF GDVENVLKAY DATA SEQUENCE GLGNSSS 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 14 A HA 0.000 nan 4.320 nan 0.000 0.244 14 A C 0.000 177.686 177.584 0.171 0.000 1.274 14 A CA 0.000 52.201 52.037 0.273 0.000 0.836 14 A CB 0.000 19.082 19.000 0.137 0.000 0.831 15 R N -1.085 119.475 120.500 0.100 0.000 2.207 15 R HA 0.228 4.568 4.340 -0.001 0.000 0.184 15 R C 1.822 178.152 176.300 0.050 0.000 1.280 15 R CA 1.026 57.162 56.100 0.061 0.000 1.166 15 R CB -0.503 29.819 30.300 0.037 0.000 1.116 15 R HN 0.303 nan 8.270 nan 0.000 0.494 16 T N 1.855 116.432 114.554 0.039 0.000 2.915 16 T HA -0.083 4.266 4.350 -0.001 0.000 0.269 16 T C 0.942 175.669 174.700 0.044 0.000 1.071 16 T CA 1.350 63.468 62.100 0.031 0.000 1.132 16 T CB -0.302 68.577 68.868 0.018 0.000 0.878 16 T HN 0.163 nan 8.240 nan 0.000 0.479 17 D N 1.297 121.735 120.400 0.063 0.000 2.172 17 D HA -0.138 4.502 4.640 -0.001 0.000 0.196 17 D C 1.303 177.669 176.300 0.111 0.000 0.999 17 D CA 1.181 55.235 54.000 0.090 0.000 0.856 17 D CB -0.378 40.504 40.800 0.137 0.000 0.934 17 D HN 0.396 nan 8.370 nan 0.000 0.453 18 N N -1.641 117.122 118.700 0.106 0.000 2.815 18 N HA -0.240 4.500 4.740 -0.001 0.000 0.249 18 N C -0.856 174.720 175.510 0.110 0.000 1.114 18 N CA 0.124 53.218 53.050 0.074 0.000 0.717 18 N CB -2.036 36.483 38.487 0.054 0.000 1.074 18 N HN 0.142 nan 8.380 nan 0.000 0.555 19 F N 1.652 121.601 119.950 -0.003 0.000 2.467 19 F HA 0.479 5.006 4.527 -0.001 0.000 0.362 19 F C 0.294 176.065 175.800 -0.047 0.000 1.090 19 F CA 0.001 58.001 58.000 -0.000 0.000 1.202 19 F CB 0.506 39.511 39.000 0.009 0.000 1.113 19 F HN 0.055 nan 8.300 nan 0.000 0.541 20 K N 6.556 126.430 120.400 -0.877 0.000 2.422 20 K HA 0.665 4.984 4.320 -0.001 0.000 0.251 20 K C -1.945 174.033 176.600 -1.037 0.000 0.933 20 K CA -1.089 54.605 56.287 -0.988 0.000 0.798 20 K CB 2.575 34.511 32.500 -0.938 0.000 1.238 20 K HN 0.604 nan 8.250 nan 0.000 0.428 21 L N 1.257 122.009 121.223 -0.784 0.000 2.431 21 L HA 0.618 4.958 4.340 -0.001 0.000 0.266 21 L C -1.299 175.535 176.870 -0.059 0.000 0.978 21 L CA 0.149 54.815 54.840 -0.288 0.000 0.822 21 L CB 2.122 44.054 42.059 -0.211 0.000 1.310 21 L HN 0.857 nan 8.230 nan 0.000 0.409 22 S N 1.543 117.320 115.700 0.128 0.000 2.672 22 S HA 0.879 5.349 4.470 -0.001 0.000 0.271 22 S C -1.118 173.545 174.600 0.106 0.000 1.171 22 S CA -0.813 57.456 58.200 0.115 0.000 0.817 22 S CB 1.501 64.806 63.200 0.174 0.000 1.150 22 S HN 0.615 nan 8.310 nan 0.000 0.478 23 S N 0.175 115.920 115.700 0.075 0.000 2.568 23 S HA 0.679 5.149 4.470 -0.001 0.000 0.293 23 S C -0.572 174.058 174.600 0.050 0.000 1.089 23 S CA -0.892 57.346 58.200 0.063 0.000 0.945 23 S CB 0.952 64.181 63.200 0.047 0.000 1.077 23 S HN 0.635 nan 8.310 nan 0.000 0.485 24 L N 1.367 122.620 121.223 0.050 0.000 2.454 24 L HA 0.448 4.788 4.340 -0.001 0.000 0.256 24 L C 1.734 178.621 176.870 0.028 0.000 1.136 24 L CA -0.676 54.190 54.840 0.042 0.000 0.804 24 L CB 0.360 42.455 42.059 0.060 0.000 1.181 24 L HN 0.900 nan 8.230 nan 0.000 0.469 25 A N 1.278 124.113 122.820 0.024 0.000 1.940 25 A HA -0.205 4.114 4.320 -0.001 0.000 0.219 25 A C 1.540 179.127 177.584 0.004 0.000 1.176 25 A CA 1.995 54.042 52.037 0.016 0.000 0.631 25 A CB -0.864 18.146 19.000 0.018 0.000 0.814 25 A HN 0.929 nan 8.150 nan 0.000 0.446 26 N N -0.994 117.706 118.700 0.001 0.000 2.515 26 N HA 0.253 4.992 4.740 -0.001 0.000 0.191 26 N C 0.987 176.452 175.510 -0.075 0.000 1.182 26 N CA 1.217 54.242 53.050 -0.042 0.000 0.879 26 N CB -0.393 38.064 38.487 -0.051 0.000 0.984 26 N HN 0.805 nan 8.380 nan 0.000 0.453 27 G N -0.642 108.138 108.800 -0.035 0.000 2.217 27 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.246 27 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.246 27 G C -0.188 174.700 174.900 -0.021 0.000 0.990 27 G CA 0.166 45.243 45.100 -0.038 0.000 0.627 27 G HN 0.503 nan 8.290 nan 0.000 0.522 28 L N 2.016 123.238 121.223 -0.002 0.000 2.534 28 L HA 0.472 4.812 4.340 -0.001 0.000 0.271 28 L C 0.744 177.666 176.870 0.086 0.000 1.178 28 L CA 0.310 55.183 54.840 0.056 0.000 0.907 28 L CB 0.219 42.356 42.059 0.131 0.000 1.164 28 L HN 0.219 nan 8.230 nan 0.000 0.482 29 K N 3.906 124.365 120.400 0.098 0.000 2.185 29 K HA 0.520 4.840 4.320 -0.001 0.000 0.271 29 K C -1.106 175.592 176.600 0.164 0.000 1.013 29 K CA -0.679 55.679 56.287 0.118 0.000 0.943 29 K CB 1.523 34.090 32.500 0.112 0.000 0.998 29 K HN 0.423 nan 8.250 nan 0.000 0.468 30 V N 1.930 121.950 119.914 0.177 0.000 2.443 30 V HA 0.472 4.592 4.120 -0.001 0.000 0.293 30 V C -0.791 175.467 176.094 0.273 0.000 1.021 30 V CA -0.873 61.563 62.300 0.226 0.000 0.848 30 V CB 1.440 33.339 31.823 0.126 0.000 0.998 30 V HN 0.888 nan 8.190 nan 0.000 0.424 31 A N 3.659 126.679 122.820 0.333 0.000 2.343 31 A HA 0.959 5.278 4.320 -0.001 0.000 0.316 31 A C -0.016 177.817 177.584 0.414 0.000 1.104 31 A CA -0.404 51.840 52.037 0.344 0.000 0.768 31 A CB 1.624 20.861 19.000 0.396 0.000 1.213 31 A HN 0.926 nan 8.150 nan 0.000 0.456 32 T N -0.804 113.955 114.554 0.343 0.000 2.906 32 T HA 0.880 5.230 4.350 -0.001 0.000 0.295 32 T C -0.253 174.621 174.700 0.290 0.000 1.061 32 T CA -0.042 62.263 62.100 0.341 0.000 1.000 32 T CB 1.558 70.612 68.868 0.309 0.000 1.103 32 T HN 1.964 nan 8.240 nan 0.000 0.486 33 S N 1.668 117.525 115.700 0.262 0.000 2.615 33 S HA 0.713 5.183 4.470 -0.001 0.000 0.269 33 S C -0.646 174.042 174.600 0.147 0.000 1.161 33 S CA -0.670 57.669 58.200 0.231 0.000 0.817 33 S CB 1.327 64.693 63.200 0.277 0.000 1.131 33 S HN 1.377 nan 8.310 nan 0.000 0.467 34 N N -0.559 118.207 118.700 0.110 0.000 6.841 34 N HA -0.159 4.580 4.740 -0.001 0.000 0.420 34 N C -0.419 175.119 175.510 0.046 0.000 0.944 34 N CA 1.522 54.609 53.050 0.063 0.000 1.444 34 N CB -1.227 37.289 38.487 0.048 0.000 0.807 34 N HN 1.469 nan 8.380 nan 0.000 0.332 35 T N -2.156 112.408 114.554 0.017 0.000 2.905 35 T HA 0.778 5.128 4.350 -0.001 0.000 0.283 35 T C -2.724 171.966 174.700 -0.016 0.000 1.031 35 T CA -1.260 60.843 62.100 0.004 0.000 1.002 35 T CB 1.558 70.422 68.868 -0.007 0.000 1.200 35 T HN 0.378 nan 8.240 nan 0.000 0.560 36 P HA 0.458 nan 4.420 nan 0.000 0.266 36 P C 0.061 177.303 177.300 -0.096 0.000 1.193 36 P CA 0.241 63.319 63.100 -0.037 0.000 0.770 36 P CB 0.264 31.949 31.700 -0.024 0.000 0.836 37 G N 0.028 108.750 108.800 -0.129 0.000 2.815 37 G HA2 0.151 4.111 3.960 -0.001 0.000 0.305 37 G HA3 0.151 4.111 3.960 -0.001 0.000 0.305 37 G C 0.247 175.002 174.900 -0.242 0.000 1.277 37 G CA -0.292 44.650 45.100 -0.263 0.000 0.795 37 G HN 0.482 nan 8.290 nan 0.000 0.528 38 H N -0.721 118.289 119.070 -0.101 0.000 2.491 38 H HA 0.098 4.653 4.556 -0.001 0.000 0.290 38 H C 0.571 176.044 175.328 0.242 0.000 1.050 38 H CA 1.800 57.886 56.048 0.063 0.000 1.309 38 H CB -0.173 29.655 29.762 0.110 0.000 1.392 38 H HN 0.386 nan 8.280 nan 0.000 0.554 39 F N -2.854 117.203 119.950 0.179 0.000 2.926 39 F HA 0.584 5.111 4.527 -0.001 0.000 0.321 39 F C -1.009 174.839 175.800 0.080 0.000 1.168 39 F CA -1.347 56.726 58.000 0.122 0.000 0.890 39 F CB 0.938 39.943 39.000 0.008 0.000 1.357 39 F HN -0.353 nan 8.300 nan 0.000 0.468 40 S N -0.138 115.805 115.700 0.405 0.000 2.677 40 S HA 0.979 5.449 4.470 -0.001 0.000 0.304 40 S C -1.030 173.761 174.600 0.319 0.000 1.108 40 S CA -0.373 57.989 58.200 0.271 0.000 0.944 40 S CB 1.758 65.094 63.200 0.227 0.000 1.127 40 S HN 1.129 nan 8.310 nan 0.000 0.511 41 A N 1.157 124.122 122.820 0.241 0.000 2.475 41 A HA 0.937 5.257 4.320 -0.001 0.000 0.301 41 A C -1.260 176.421 177.584 0.162 0.000 1.059 41 A CA -0.837 51.321 52.037 0.201 0.000 0.710 41 A CB 0.917 20.034 19.000 0.196 0.000 1.288 41 A HN 1.072 nan 8.150 nan 0.000 0.408 42 L N -1.144 120.131 121.223 0.085 0.000 2.622 42 L HA 1.027 5.367 4.340 -0.001 0.000 0.258 42 L C -0.352 176.486 176.870 -0.054 0.000 0.996 42 L CA -0.510 54.274 54.840 -0.093 0.000 0.858 42 L CB 1.851 43.809 42.059 -0.168 0.000 1.449 42 L HN 1.394 nan 8.230 nan 0.000 0.411 43 G N 1.218 109.947 108.800 -0.118 0.000 2.673 43 G HA2 0.581 4.541 3.960 -0.001 0.000 0.292 43 G HA3 0.581 4.541 3.960 -0.001 0.000 0.292 43 G C -2.034 172.741 174.900 -0.209 0.000 1.450 43 G CA -0.866 44.154 45.100 -0.132 0.000 0.837 43 G HN 0.630 nan 8.290 nan 0.000 0.505 44 L N 0.907 121.920 121.223 -0.350 0.000 2.287 44 L HA 0.490 4.829 4.340 -0.001 0.000 0.287 44 L C -1.112 175.510 176.870 -0.414 0.000 1.022 44 L CA -0.874 53.843 54.840 -0.206 0.000 0.814 44 L CB 1.490 43.448 42.059 -0.167 0.000 1.217 44 L HN 0.500 nan 8.230 nan 0.000 0.420 45 Y N 3.936 124.279 120.300 0.071 0.000 2.328 45 Y HA 0.531 5.081 4.550 -0.001 0.000 0.337 45 Y C 0.096 176.019 175.900 0.039 0.000 0.966 45 Y CA -0.583 57.556 58.100 0.064 0.000 1.136 45 Y CB 1.454 39.940 38.460 0.042 0.000 1.170 45 Y HN 0.351 nan 8.280 nan 0.000 0.470 46 I N 2.972 123.605 120.570 0.105 0.000 2.378 46 I HA 0.171 4.341 4.170 -0.001 0.000 0.291 46 I C -0.360 175.767 176.117 0.018 0.000 0.992 46 I CA -0.840 60.465 61.300 0.008 0.000 1.154 46 I CB 1.511 39.415 38.000 -0.160 0.000 1.315 46 I HN 0.534 nan 8.210 nan 0.000 0.448 47 D N 6.449 126.845 120.400 -0.006 0.000 2.498 47 D HA 0.457 5.097 4.640 -0.001 0.000 0.229 47 D C -0.360 175.842 176.300 -0.164 0.000 1.188 47 D CA 0.323 54.312 54.000 -0.018 0.000 1.028 47 D CB 0.191 40.966 40.800 -0.041 0.000 1.087 47 D HN 0.648 nan 8.370 nan 0.000 0.510 48 A N 1.092 123.886 122.820 -0.044 0.000 2.533 48 A HA 0.976 5.296 4.320 -0.001 0.000 0.293 48 A C 0.026 177.757 177.584 0.246 0.000 1.228 48 A CA -0.166 51.785 52.037 -0.144 0.000 0.689 48 A CB 1.627 20.519 19.000 -0.179 0.000 1.303 48 A HN 0.604 nan 8.150 nan 0.000 0.444 49 G N -1.743 107.216 108.800 0.265 0.000 2.352 49 G HA2 0.520 4.480 3.960 -0.001 0.000 0.302 49 G HA3 0.520 4.480 3.960 -0.001 0.000 0.302 49 G C 0.576 175.482 174.900 0.010 0.000 1.370 49 G CA 0.717 45.878 45.100 0.101 0.000 0.918 49 G HN 1.934 nan 8.290 nan 0.000 0.610 50 S N -0.284 115.360 115.700 -0.094 0.000 2.400 50 S HA -0.208 4.262 4.470 -0.001 0.000 0.232 50 S C 2.126 176.599 174.600 -0.212 0.000 1.025 50 S CA 1.774 59.904 58.200 -0.116 0.000 0.993 50 S CB -0.377 62.732 63.200 -0.153 0.000 0.808 50 S HN 1.161 nan 8.310 nan 0.000 0.478 51 R N 0.186 120.431 120.500 -0.425 0.000 2.293 51 R HA 0.027 4.366 4.340 -0.001 0.000 0.219 51 R C 0.770 176.726 176.300 -0.572 0.000 1.091 51 R CA 1.244 56.996 56.100 -0.579 0.000 1.004 51 R CB -0.664 29.146 30.300 -0.818 0.000 0.865 51 R HN 0.503 nan 8.270 nan 0.000 0.469 52 F N 1.076 120.945 119.950 -0.134 0.000 2.695 52 F HA 0.299 4.826 4.527 -0.001 0.000 0.303 52 F C 1.396 177.194 175.800 -0.003 0.000 1.091 52 F CA -0.362 57.570 58.000 -0.114 0.000 1.300 52 F CB 0.310 39.074 39.000 -0.394 0.000 1.071 52 F HN 0.021 nan 8.300 nan 0.000 0.578 53 E N 0.498 120.791 120.200 0.156 0.000 2.274 53 E HA 0.137 4.487 4.350 -0.001 0.000 0.194 53 E C 1.890 178.577 176.600 0.145 0.000 0.996 53 E CA 0.518 57.041 56.400 0.204 0.000 0.840 53 E CB -0.222 29.569 29.700 0.152 0.000 0.772 53 E HN 0.371 nan 8.360 nan 0.000 0.491 54 G N 1.467 110.321 108.800 0.089 0.000 2.566 54 G HA2 -0.391 3.569 3.960 -0.001 0.000 0.280 54 G HA3 -0.391 3.569 3.960 -0.001 0.000 0.280 54 G C 0.541 175.465 174.900 0.040 0.000 1.225 54 G CA 0.530 45.670 45.100 0.067 0.000 0.966 54 G HN 0.283 nan 8.290 nan 0.000 0.560 55 R N -0.287 120.234 120.500 0.036 0.000 2.250 55 R HA 0.236 4.576 4.340 -0.001 0.000 0.194 55 R C 2.396 178.690 176.300 -0.010 0.000 0.927 55 R CA 0.642 56.748 56.100 0.010 0.000 1.052 55 R CB -0.102 30.204 30.300 0.010 0.000 1.055 55 R HN 0.545 nan 8.270 nan 0.000 0.537 56 N N 0.430 119.139 118.700 0.014 0.000 2.331 56 N HA -0.031 4.709 4.740 -0.001 0.000 0.180 56 N C 0.545 175.987 175.510 -0.114 0.000 1.019 56 N CA 0.759 53.793 53.050 -0.027 0.000 0.881 56 N CB 0.281 38.826 38.487 0.097 0.000 0.972 56 N HN 0.080 nan 8.380 nan 0.000 0.435 57 L N 0.484 121.723 121.223 0.025 0.000 3.110 57 L HA 0.248 4.588 4.340 -0.001 0.000 0.266 57 L C -0.241 176.665 176.870 0.059 0.000 1.257 57 L CA -0.482 54.409 54.840 0.085 0.000 1.038 57 L CB 0.492 42.748 42.059 0.328 0.000 1.395 57 L HN -0.111 nan 8.230 nan 0.000 0.566 58 K N 1.654 122.048 120.400 -0.009 0.000 2.472 58 K HA 0.229 4.549 4.320 -0.001 0.000 0.280 58 K C 1.206 177.793 176.600 -0.022 0.000 1.028 58 K CA 1.053 57.333 56.287 -0.011 0.000 1.045 58 K CB 0.216 32.700 32.500 -0.027 0.000 0.902 58 K HN 0.336 nan 8.250 nan 0.000 0.478 59 G N 2.841 111.631 108.800 -0.016 0.000 2.179 59 G HA2 -0.328 3.631 3.960 -0.001 0.000 0.260 59 G HA3 -0.328 3.631 3.960 -0.001 0.000 0.260 59 G C 1.264 176.140 174.900 -0.039 0.000 0.977 59 G CA 0.307 45.399 45.100 -0.013 0.000 0.641 59 G HN 0.644 nan 8.290 nan 0.000 0.533 60 C N 0.371 119.620 119.300 -0.087 0.000 2.457 60 C HA 0.090 4.549 4.460 -0.001 0.000 0.278 60 C C 3.036 177.774 174.990 -0.419 0.000 1.309 60 C CA 1.999 60.886 59.018 -0.217 0.000 1.735 60 C CB -1.155 26.464 27.740 -0.203 0.000 1.992 60 C HN 0.661 nan 8.230 nan 0.000 0.493 61 T N -0.484 113.813 114.554 -0.427 0.000 2.684 61 T HA -0.249 4.101 4.350 -0.001 0.000 0.267 61 T C 1.655 176.272 174.700 -0.138 0.000 1.036 61 T CA 2.178 64.071 62.100 -0.346 0.000 1.148 61 T CB -0.516 68.295 68.868 -0.095 0.000 0.863 61 T HN 0.653 nan 8.240 nan 0.000 0.436 62 H N 0.903 119.879 119.070 -0.156 0.000 2.353 62 H HA 0.034 4.589 4.556 -0.001 0.000 0.300 62 H C 2.028 177.297 175.328 -0.099 0.000 1.090 62 H CA 1.113 57.093 56.048 -0.113 0.000 1.327 62 H CB -0.419 29.286 29.762 -0.094 0.000 1.383 62 H HN 0.165 nan 8.280 nan 0.000 0.508 63 I N 0.257 120.734 120.570 -0.156 0.000 2.286 63 I HA -0.227 3.942 4.170 -0.001 0.000 0.248 63 I C 2.392 178.404 176.117 -0.174 0.000 1.115 63 I CA 0.975 62.164 61.300 -0.183 0.000 1.392 63 I CB -1.040 36.904 38.000 -0.093 0.000 1.065 63 I HN 0.333 nan 8.210 nan 0.000 0.418 64 L N 0.869 121.995 121.223 -0.162 0.000 2.046 64 L HA -0.241 4.099 4.340 -0.001 0.000 0.208 64 L C 2.259 179.078 176.870 -0.084 0.000 1.077 64 L CA 1.871 56.649 54.840 -0.103 0.000 0.747 64 L CB -0.748 41.275 42.059 -0.061 0.000 0.896 64 L HN 0.320 nan 8.230 nan 0.000 0.432 65 D N -0.309 120.007 120.400 -0.141 0.000 2.219 65 D HA -0.225 4.415 4.640 -0.001 0.000 0.205 65 D C 2.143 178.342 176.300 -0.168 0.000 0.970 65 D CA 0.955 54.849 54.000 -0.176 0.000 0.851 65 D CB -0.064 40.626 40.800 -0.182 0.000 0.943 65 D HN -0.046 nan 8.370 nan 0.000 0.488 66 R N -0.954 119.405 120.500 -0.236 0.000 2.276 66 R HA 0.218 4.557 4.340 -0.001 0.000 0.203 66 R C 1.225 177.477 176.300 -0.080 0.000 1.017 66 R CA 0.273 56.257 56.100 -0.194 0.000 1.010 66 R CB -0.213 29.901 30.300 -0.310 0.000 0.900 66 R HN 0.195 nan 8.270 nan 0.000 0.469 67 L N -0.369 120.813 121.223 -0.069 0.000 2.585 67 L HA 0.409 4.749 4.340 -0.001 0.000 0.226 67 L C 0.197 177.077 176.870 0.016 0.000 1.113 67 L CA 0.004 54.828 54.840 -0.026 0.000 0.876 67 L CB -0.683 41.347 42.059 -0.048 0.000 1.072 67 L HN 0.019 nan 8.230 nan 0.000 0.468 68 A N -0.944 121.896 122.820 0.034 0.000 2.565 68 A HA 0.165 4.485 4.320 -0.001 0.000 0.237 68 A C 0.343 178.032 177.584 0.176 0.000 1.053 68 A CA 0.040 52.105 52.037 0.048 0.000 0.755 68 A CB -0.750 18.279 19.000 0.048 0.000 0.980 68 A HN 0.371 nan 8.150 nan 0.000 0.506 69 F N -0.796 119.225 119.950 0.117 0.000 3.057 69 F HA -0.212 4.315 4.527 -0.001 0.000 0.287 69 F C 1.073 176.885 175.800 0.020 0.000 0.834 69 F CA 1.400 59.425 58.000 0.043 0.000 1.147 69 F CB -1.715 37.319 39.000 0.057 0.000 1.245 69 F HN 0.600 nan 8.300 nan 0.000 0.509 70 K N 0.296 120.769 120.400 0.122 0.000 2.762 70 K HA 0.604 4.924 4.320 -0.001 0.000 0.292 70 K C 0.885 177.508 176.600 0.038 0.000 1.008 70 K CA 0.144 56.477 56.287 0.075 0.000 1.142 70 K CB -0.048 32.476 32.500 0.041 0.000 1.490 70 K HN 0.127 nan 8.250 nan 0.000 0.581 71 S N 0.226 115.934 115.700 0.014 0.000 2.579 71 S HA 0.207 4.676 4.470 -0.001 0.000 0.275 71 S C 0.393 174.978 174.600 -0.025 0.000 1.345 71 S CA -0.335 57.863 58.200 -0.004 0.000 1.031 71 S CB 0.180 63.374 63.200 -0.010 0.000 0.892 71 S HN 0.593 nan 8.310 nan 0.000 0.529 72 T N -1.166 113.365 114.554 -0.038 0.000 2.831 72 T HA 0.513 4.862 4.350 -0.001 0.000 0.287 72 T C 0.599 175.218 174.700 -0.135 0.000 1.070 72 T CA -0.876 61.185 62.100 -0.066 0.000 1.010 72 T CB 1.036 69.878 68.868 -0.044 0.000 1.264 72 T HN 0.425 nan 8.240 nan 0.000 0.532 73 E N 0.516 120.565 120.200 -0.252 0.000 2.118 73 E HA -0.129 4.220 4.350 -0.001 0.000 0.195 73 E C 1.367 177.683 176.600 -0.473 0.000 0.992 73 E CA 1.819 57.952 56.400 -0.445 0.000 0.804 73 E CB -0.369 28.881 29.700 -0.750 0.000 0.741 73 E HN 0.844 nan 8.360 nan 0.000 0.458 74 H N -1.704 117.280 119.070 -0.143 0.000 2.594 74 H HA 0.312 4.868 4.556 -0.001 0.000 0.279 74 H C -0.470 174.817 175.328 -0.067 0.000 1.042 74 H CA -0.362 55.612 56.048 -0.124 0.000 1.177 74 H CB 0.972 30.632 29.762 -0.170 0.000 1.524 74 H HN -0.197 nan 8.280 nan 0.000 0.537 75 V N 1.543 121.462 119.914 0.008 0.000 2.612 75 V HA 0.087 4.207 4.120 -0.001 0.000 0.301 75 V C -0.227 175.865 176.094 -0.004 0.000 1.059 75 V CA -1.088 61.219 62.300 0.011 0.000 0.886 75 V CB 2.305 34.138 31.823 0.016 0.000 1.007 75 V HN 0.191 nan 8.190 nan 0.000 0.426 76 E N 2.245 122.444 120.200 -0.001 0.000 2.422 76 E HA 0.150 4.500 4.350 -0.001 0.000 0.260 76 E C 1.386 177.988 176.600 0.004 0.000 1.108 76 E CA 0.750 57.148 56.400 -0.002 0.000 0.943 76 E CB 1.281 30.981 29.700 -0.000 0.000 0.961 76 E HN 0.806 nan 8.360 nan 0.000 0.443 77 G N 2.227 111.031 108.800 0.006 0.000 2.459 77 G HA2 -0.337 3.622 3.960 -0.001 0.000 0.217 77 G HA3 -0.337 3.622 3.960 -0.001 0.000 0.217 77 G C 1.503 176.414 174.900 0.018 0.000 1.183 77 G CA 1.161 46.270 45.100 0.016 0.000 0.776 77 G HN 0.523 nan 8.290 nan 0.000 0.552 78 R N 0.605 121.112 120.500 0.012 0.000 2.081 78 R HA 0.019 4.359 4.340 -0.001 0.000 0.235 78 R C 2.821 179.125 176.300 0.006 0.000 1.131 78 R CA 1.609 57.716 56.100 0.011 0.000 0.960 78 R CB -0.419 29.886 30.300 0.008 0.000 0.856 78 R HN 0.294 nan 8.270 nan 0.000 0.436 79 A N 0.770 123.592 122.820 0.004 0.000 1.930 79 A HA -0.187 4.133 4.320 -0.001 0.000 0.217 79 A C 2.085 179.664 177.584 -0.008 0.000 1.175 79 A CA 1.488 53.524 52.037 -0.001 0.000 0.627 79 A CB -0.500 18.500 19.000 0.000 0.000 0.815 79 A HN 0.479 nan 8.150 nan 0.000 0.443 80 M N 0.569 120.168 119.600 -0.002 0.000 2.065 80 M HA -0.077 4.403 4.480 -0.001 0.000 0.259 80 M C 2.161 178.438 176.300 -0.038 0.000 1.069 80 M CA 2.015 57.310 55.300 -0.009 0.000 1.110 80 M CB -0.781 31.835 32.600 0.028 0.000 1.328 80 M HN 0.357 nan 8.290 nan 0.000 0.405 81 A N -0.351 122.464 122.820 -0.010 0.000 1.865 81 A HA -0.233 4.086 4.320 -0.001 0.000 0.217 81 A C 2.086 179.657 177.584 -0.021 0.000 1.191 81 A CA 2.240 54.273 52.037 -0.007 0.000 0.623 81 A CB -1.073 17.943 19.000 0.026 0.000 0.826 81 A HN 0.712 nan 8.150 nan 0.000 0.444 82 E N -1.070 119.123 120.200 -0.013 0.000 2.072 82 E HA -0.116 4.234 4.350 -0.001 0.000 0.191 82 E C 2.082 178.668 176.600 -0.023 0.000 0.985 82 E CA 1.561 57.955 56.400 -0.010 0.000 0.801 82 E CB -0.264 29.434 29.700 -0.003 0.000 0.750 82 E HN 0.624 nan 8.360 nan 0.000 0.452 83 T N 1.352 115.883 114.554 -0.038 0.000 2.867 83 T HA -0.081 4.269 4.350 -0.001 0.000 0.268 83 T C 1.887 176.535 174.700 -0.085 0.000 1.057 83 T CA 0.662 62.733 62.100 -0.047 0.000 1.136 83 T CB -0.077 68.763 68.868 -0.048 0.000 0.874 83 T HN 0.085 nan 8.240 nan 0.000 0.466 84 L N 0.509 121.639 121.223 -0.155 0.000 2.141 84 L HA -0.049 4.290 4.340 -0.001 0.000 0.209 84 L C 2.679 179.494 176.870 -0.091 0.000 1.094 84 L CA 1.222 55.896 54.840 -0.277 0.000 0.763 84 L CB -0.445 41.232 42.059 -0.637 0.000 0.908 84 L HN 0.333 nan 8.230 nan 0.000 0.437 85 E N 0.261 120.448 120.200 -0.022 0.000 2.028 85 E HA -0.194 4.156 4.350 -0.001 0.000 0.191 85 E C 2.267 178.881 176.600 0.024 0.000 0.988 85 E CA 0.967 57.384 56.400 0.028 0.000 0.799 85 E CB -0.154 29.561 29.700 0.025 0.000 0.755 85 E HN 0.420 nan 8.360 nan 0.000 0.447 86 L N 0.909 122.139 121.223 0.011 0.000 2.349 86 L HA -0.175 4.164 4.340 -0.001 0.000 0.220 86 L C 2.091 178.990 176.870 0.047 0.000 1.130 86 L CA 0.633 55.488 54.840 0.025 0.000 0.791 86 L CB -0.250 41.817 42.059 0.014 0.000 0.918 86 L HN 0.178 nan 8.230 nan 0.000 0.444 87 L N -0.945 120.295 121.223 0.028 0.000 2.591 87 L HA 0.126 4.466 4.340 -0.001 0.000 0.228 87 L C 1.515 178.426 176.870 0.069 0.000 1.133 87 L CA 0.655 55.525 54.840 0.051 0.000 0.880 87 L CB -0.043 42.009 42.059 -0.012 0.000 1.033 87 L HN 0.468 nan 8.230 nan 0.000 0.450 88 G N -1.225 107.615 108.800 0.066 0.000 2.255 88 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.196 88 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.196 88 G C 0.931 175.843 174.900 0.021 0.000 0.998 88 G CA -0.266 44.861 45.100 0.045 0.000 0.656 88 G HN 0.447 nan 8.290 nan 0.000 0.490 89 G N -0.193 108.653 108.800 0.077 0.000 2.166 89 G HA2 -0.331 3.628 3.960 -0.001 0.000 0.260 89 G HA3 -0.331 3.628 3.960 -0.001 0.000 0.260 89 G C 0.222 175.148 174.900 0.044 0.000 0.986 89 G CA 1.025 46.214 45.100 0.149 0.000 0.683 89 G HN 1.430 nan 8.290 nan 0.000 0.527 90 N N 0.463 119.180 118.700 0.028 0.000 3.298 90 N HA 0.504 5.244 4.740 -0.001 0.000 0.292 90 N C -0.327 175.177 175.510 -0.011 0.000 1.271 90 N CA -0.431 52.574 53.050 -0.075 0.000 1.184 90 N CB -0.347 38.057 38.487 -0.138 0.000 1.452 90 N HN 0.676 nan 8.380 nan 0.000 0.534 91 Y N -1.077 119.123 120.300 -0.167 0.000 2.615 91 Y HA 0.654 5.203 4.550 -0.001 0.000 0.341 91 Y C -1.048 174.772 175.900 -0.134 0.000 1.089 91 Y CA -1.251 56.743 58.100 -0.177 0.000 1.049 91 Y CB 0.931 39.168 38.460 -0.371 0.000 1.296 91 Y HN 0.242 nan 8.280 nan 0.000 0.470 92 Q N 0.738 120.544 119.800 0.011 0.000 2.721 92 Q HA 0.576 4.915 4.340 -0.001 0.000 0.282 92 Q C -2.245 173.846 176.000 0.152 0.000 0.932 92 Q CA -0.900 54.899 55.803 -0.007 0.000 0.816 92 Q CB 1.834 30.507 28.738 -0.108 0.000 1.506 92 Q HN 1.098 nan 8.270 nan 0.000 0.399 93 C N 2.012 121.348 119.300 0.060 0.000 2.396 93 C HA 0.956 5.416 4.460 -0.001 0.000 0.321 93 C C -0.555 174.333 174.990 -0.170 0.000 1.233 93 C CA 0.729 59.633 59.018 -0.190 0.000 1.440 93 C CB 0.927 28.457 27.740 -0.350 0.000 2.110 93 C HN 0.883 nan 8.230 nan 0.000 0.473 94 T N 2.236 116.676 114.554 -0.189 0.000 2.864 94 T HA 0.897 5.246 4.350 -0.001 0.000 0.299 94 T C -0.637 174.000 174.700 -0.104 0.000 1.166 94 T CA -0.315 61.722 62.100 -0.105 0.000 1.007 94 T CB 1.624 70.461 68.868 -0.051 0.000 1.219 94 T HN 1.319 nan 8.240 nan 0.000 0.506 95 S N 0.083 115.755 115.700 -0.046 0.000 2.579 95 S HA 0.882 5.351 4.470 -0.001 0.000 0.272 95 S C -0.376 174.213 174.600 -0.017 0.000 1.141 95 S CA -0.481 57.703 58.200 -0.027 0.000 0.843 95 S CB 1.760 64.945 63.200 -0.023 0.000 1.122 95 S HN 1.151 nan 8.310 nan 0.000 0.468 96 S N -0.426 115.261 115.700 -0.020 0.000 3.642 96 S HA 0.490 4.960 4.470 -0.001 0.000 0.312 96 S C 0.604 175.153 174.600 -0.084 0.000 1.117 96 S CA -0.690 57.481 58.200 -0.049 0.000 1.104 96 S CB 0.449 63.641 63.200 -0.014 0.000 1.397 96 S HN 0.736 nan 8.310 nan 0.000 0.756 97 R N 0.537 120.963 120.500 -0.124 0.000 2.093 97 R HA 0.237 4.576 4.340 -0.001 0.000 0.224 97 R C 0.793 176.950 176.300 -0.239 0.000 1.101 97 R CA 1.025 56.982 56.100 -0.239 0.000 0.979 97 R CB -0.057 30.011 30.300 -0.386 0.000 0.877 97 R HN 0.552 nan 8.270 nan 0.000 0.441 98 E N 0.400 120.547 120.200 -0.089 0.000 2.660 98 E HA 0.077 4.427 4.350 -0.001 0.000 0.216 98 E C -0.620 176.043 176.600 0.105 0.000 0.986 98 E CA -0.217 56.181 56.400 -0.003 0.000 1.037 98 E CB 0.582 30.316 29.700 0.057 0.000 1.041 98 E HN 0.310 nan 8.360 nan 0.000 0.480 99 N N 0.797 119.543 118.700 0.077 0.000 2.416 99 N HA 0.412 5.151 4.740 -0.001 0.000 0.276 99 N C -1.437 174.106 175.510 0.056 0.000 1.261 99 N CA -0.769 52.337 53.050 0.093 0.000 0.790 99 N CB 2.511 41.060 38.487 0.103 0.000 1.554 99 N HN -0.058 nan 8.380 nan 0.000 0.481 100 L N 0.706 121.957 121.223 0.046 0.000 2.596 100 L HA 0.543 4.883 4.340 -0.001 0.000 0.265 100 L C -1.472 175.366 176.870 -0.053 0.000 0.962 100 L CA -0.304 54.523 54.840 -0.022 0.000 0.891 100 L CB 1.310 43.373 42.059 0.008 0.000 1.248 100 L HN 0.813 nan 8.230 nan 0.000 0.410 101 M N 2.929 122.426 119.600 -0.172 0.000 2.501 101 M HA 0.587 5.067 4.480 -0.001 0.000 0.293 101 M C -1.860 174.214 176.300 -0.376 0.000 1.192 101 M CA -0.697 54.447 55.300 -0.259 0.000 0.886 101 M CB 2.421 34.890 32.600 -0.217 0.000 1.710 101 M HN 0.432 nan 8.290 nan 0.000 0.457 102 Y N 1.147 121.258 120.300 -0.316 0.000 2.328 102 Y HA 0.554 5.104 4.550 -0.001 0.000 0.333 102 Y C -0.496 175.320 175.900 -0.140 0.000 0.958 102 Y CA -0.361 57.672 58.100 -0.111 0.000 1.167 102 Y CB 1.731 40.114 38.460 -0.128 0.000 1.151 102 Y HN 0.658 nan 8.280 nan 0.000 0.470 103 Q N 2.050 121.915 119.800 0.107 0.000 2.456 103 Q HA 0.971 5.310 4.340 -0.001 0.000 0.283 103 Q C -1.342 174.734 176.000 0.128 0.000 1.084 103 Q CA -1.509 54.339 55.803 0.075 0.000 0.801 103 Q CB 3.256 32.033 28.738 0.066 0.000 1.434 103 Q HN 0.699 nan 8.270 nan 0.000 0.419 104 A N 0.740 123.621 122.820 0.101 0.000 2.608 104 A HA 0.736 5.056 4.320 -0.001 0.000 0.292 104 A C -1.407 176.216 177.584 0.065 0.000 1.066 104 A CA -0.600 51.487 52.037 0.083 0.000 0.676 104 A CB 1.647 20.705 19.000 0.098 0.000 1.277 104 A HN 0.701 nan 8.150 nan 0.000 0.413 105 S N -0.213 115.493 115.700 0.010 0.000 2.513 105 S HA 0.898 5.367 4.470 -0.001 0.000 0.299 105 S C -0.313 174.212 174.600 -0.125 0.000 1.087 105 S CA 0.006 58.209 58.200 0.004 0.000 1.012 105 S CB 1.135 64.317 63.200 -0.030 0.000 1.044 105 S HN 2.319 nan 8.310 nan 0.000 0.485 106 V N -0.979 118.880 119.914 -0.092 0.000 3.232 106 V HA 0.744 4.864 4.120 -0.001 0.000 0.303 106 V C -1.036 174.978 176.094 -0.134 0.000 1.311 106 V CA -1.434 60.759 62.300 -0.178 0.000 1.061 106 V CB 0.596 32.423 31.823 0.007 0.000 1.085 106 V HN 0.789 nan 8.190 nan 0.000 0.447 107 F N 1.946 121.956 119.950 0.101 0.000 2.496 107 F HA 0.381 4.908 4.527 -0.001 0.000 0.344 107 F C 2.000 177.892 175.800 0.154 0.000 1.155 107 F CA 0.083 58.173 58.000 0.150 0.000 1.302 107 F CB 0.187 39.245 39.000 0.097 0.000 1.159 107 F HN 0.600 nan 8.300 nan 0.000 0.595 108 N N 1.183 120.100 118.700 0.362 0.000 2.094 108 N HA -0.219 4.521 4.740 -0.001 0.000 0.191 108 N C 1.809 177.432 175.510 0.188 0.000 1.023 108 N CA 1.536 54.727 53.050 0.235 0.000 0.857 108 N CB -0.392 38.209 38.487 0.189 0.000 1.013 108 N HN 0.674 nan 8.380 nan 0.000 0.426 109 Q N 0.482 120.392 119.800 0.185 0.000 2.488 109 Q HA -0.059 4.281 4.340 -0.001 0.000 0.211 109 Q C -0.272 175.809 176.000 0.135 0.000 0.967 109 Q CA 1.066 56.949 55.803 0.133 0.000 0.926 109 Q CB 0.065 28.864 28.738 0.102 0.000 0.992 109 Q HN 0.234 nan 8.270 nan 0.000 0.506 110 D N 0.574 121.075 120.400 0.169 0.000 2.363 110 D HA 0.103 4.743 4.640 -0.001 0.000 0.214 110 D C 1.623 178.002 176.300 0.132 0.000 1.093 110 D CA -0.045 54.040 54.000 0.142 0.000 0.837 110 D CB 0.654 41.549 40.800 0.158 0.000 0.948 110 D HN 0.023 nan 8.370 nan 0.000 0.507 111 V N 1.088 121.096 119.914 0.156 0.000 2.255 111 V HA -0.218 3.902 4.120 -0.001 0.000 0.247 111 V C 2.638 178.840 176.094 0.180 0.000 1.051 111 V CA 2.318 64.729 62.300 0.186 0.000 1.018 111 V CB -0.926 31.028 31.823 0.218 0.000 0.641 111 V HN 0.287 nan 8.190 nan 0.000 0.445 112 G N -0.296 108.606 108.800 0.169 0.000 2.476 112 G HA2 -0.368 3.592 3.960 -0.001 0.000 0.218 112 G HA3 -0.368 3.592 3.960 -0.001 0.000 0.218 112 G C 1.600 176.562 174.900 0.104 0.000 1.164 112 G CA 1.359 46.583 45.100 0.205 0.000 0.768 112 G HN 0.464 nan 8.290 nan 0.000 0.560 113 K N -0.124 120.316 120.400 0.067 0.000 2.057 113 K HA -0.009 4.311 4.320 -0.001 0.000 0.207 113 K C 2.368 178.932 176.600 -0.060 0.000 1.049 113 K CA 1.523 57.806 56.287 -0.006 0.000 0.931 113 K CB -0.395 32.117 32.500 0.020 0.000 0.714 113 K HN 0.294 nan 8.250 nan 0.000 0.440 114 M N -0.051 119.544 119.600 -0.009 0.000 2.132 114 M HA -0.009 4.470 4.480 -0.001 0.000 0.263 114 M C 1.706 177.990 176.300 -0.027 0.000 1.065 114 M CA 1.258 56.547 55.300 -0.017 0.000 1.122 114 M CB -0.471 32.143 32.600 0.023 0.000 1.365 114 M HN 0.240 nan 8.290 nan 0.000 0.411 115 L N 0.352 121.573 121.223 -0.004 0.000 2.083 115 L HA -0.208 4.131 4.340 -0.001 0.000 0.209 115 L C 2.367 179.081 176.870 -0.260 0.000 1.083 115 L CA 2.175 57.004 54.840 -0.019 0.000 0.752 115 L CB -1.139 41.024 42.059 0.174 0.000 0.899 115 L HN 0.645 nan 8.230 nan 0.000 0.433 116 Q N -0.755 118.705 119.800 -0.567 0.000 2.050 116 Q HA -0.209 4.130 4.340 -0.001 0.000 0.202 116 Q C 2.254 178.047 176.000 -0.344 0.000 0.980 116 Q CA 2.128 57.404 55.803 -0.878 0.000 0.840 116 Q CB -0.218 27.955 28.738 -0.940 0.000 0.898 116 Q HN 0.623 nan 8.270 nan 0.000 0.424 117 L N -0.058 121.054 121.223 -0.185 0.000 2.046 117 L HA -0.219 4.121 4.340 -0.001 0.000 0.208 117 L C 2.694 179.547 176.870 -0.027 0.000 1.077 117 L CA 1.189 55.998 54.840 -0.052 0.000 0.747 117 L CB -0.413 41.645 42.059 -0.001 0.000 0.896 117 L HN 0.392 nan 8.230 nan 0.000 0.432 118 M N -0.269 119.319 119.600 -0.020 0.000 2.080 118 M HA -0.196 4.283 4.480 -0.001 0.000 0.260 118 M C 2.609 178.708 176.300 -0.335 0.000 1.068 118 M CA 2.271 57.485 55.300 -0.144 0.000 1.109 118 M CB -0.442 32.115 32.600 -0.073 0.000 1.342 118 M HN 0.385 nan 8.290 nan 0.000 0.405 119 S N -0.347 115.197 115.700 -0.260 0.000 2.423 119 S HA -0.100 4.369 4.470 -0.001 0.000 0.231 119 S C 1.705 176.137 174.600 -0.279 0.000 1.014 119 S CA 0.844 58.861 58.200 -0.304 0.000 0.965 119 S CB -0.388 62.711 63.200 -0.169 0.000 0.785 119 S HN 0.387 nan 8.310 nan 0.000 0.495 120 E N 1.185 121.303 120.200 -0.137 0.000 2.047 120 E HA -0.092 4.258 4.350 -0.001 0.000 0.191 120 E C 2.223 178.744 176.600 -0.132 0.000 0.987 120 E CA 1.541 57.950 56.400 0.015 0.000 0.799 120 E CB -0.915 28.808 29.700 0.040 0.000 0.752 120 E HN 0.593 nan 8.360 nan 0.000 0.449 121 T N 0.247 114.648 114.554 -0.254 0.000 2.995 121 T HA -0.033 4.317 4.350 -0.001 0.000 0.269 121 T C 1.794 176.248 174.700 -0.409 0.000 1.091 121 T CA 0.525 62.432 62.100 -0.323 0.000 1.128 121 T CB 0.096 68.672 68.868 -0.485 0.000 0.891 121 T HN -0.096 nan 8.240 nan 0.000 0.492 122 V N 0.521 120.117 119.914 -0.530 0.000 2.788 122 V HA 0.146 4.265 4.120 -0.001 0.000 0.251 122 V C 2.517 178.315 176.094 -0.493 0.000 1.068 122 V CA 1.262 63.268 62.300 -0.489 0.000 1.090 122 V CB -0.253 31.197 31.823 -0.622 0.000 0.710 122 V HN 0.350 nan 8.190 nan 0.000 0.467 123 R N -1.408 118.668 120.500 -0.707 0.000 2.167 123 R HA 0.209 4.548 4.340 -0.001 0.000 0.201 123 R C 0.438 176.146 176.300 -0.987 0.000 1.024 123 R CA 0.551 56.016 56.100 -1.059 0.000 1.053 123 R CB 0.307 29.607 30.300 -1.667 0.000 0.987 123 R HN 0.464 nan 8.270 nan 0.000 0.493 124 F N 1.746 121.541 119.950 -0.257 0.000 2.818 124 F HA 0.333 4.860 4.527 -0.001 0.000 0.369 124 F C -2.250 173.419 175.800 -0.219 0.000 1.327 124 F CA -2.594 55.267 58.000 -0.232 0.000 1.211 124 F CB 0.635 39.456 39.000 -0.298 0.000 1.036 124 F HN -0.206 nan 8.300 nan 0.000 0.510 125 P HA 0.077 nan 4.420 nan 0.000 0.271 125 P C 0.293 177.553 177.300 -0.067 0.000 1.218 125 P CA 0.000 63.042 63.100 -0.097 0.000 0.780 125 P CB 1.780 33.391 31.700 -0.147 0.000 0.901 126 K N 1.656 122.023 120.400 -0.055 0.000 2.166 126 K HA 0.159 4.478 4.320 -0.001 0.000 0.201 126 K C 0.640 177.217 176.600 -0.039 0.000 1.052 126 K CA 0.092 56.353 56.287 -0.044 0.000 0.969 126 K CB -0.274 32.202 32.500 -0.039 0.000 0.761 126 K HN 0.441 nan 8.250 nan 0.000 0.459 127 I N 3.245 123.791 120.570 -0.040 0.000 7.277 127 I HA -0.262 3.907 4.170 -0.001 0.000 0.126 127 I C 0.252 176.357 176.117 -0.020 0.000 1.720 127 I CA 0.200 61.480 61.300 -0.033 0.000 2.268 127 I CB -1.804 36.171 38.000 -0.043 0.000 3.404 127 I HN 0.341 nan 8.210 nan 0.000 0.234 128 T N -0.786 113.759 114.554 -0.014 0.000 2.828 128 T HA 0.270 4.620 4.350 -0.001 0.000 0.290 128 T C 1.261 175.959 174.700 -0.003 0.000 1.019 128 T CA -0.207 61.888 62.100 -0.008 0.000 1.031 128 T CB 1.545 70.409 68.868 -0.006 0.000 1.001 128 T HN 0.487 nan 8.240 nan 0.000 0.531 129 E N 0.110 120.310 120.200 0.000 0.000 2.085 129 E HA -0.242 4.107 4.350 -0.001 0.000 0.194 129 E C 2.209 178.811 176.600 0.003 0.000 0.994 129 E CA 1.221 57.624 56.400 0.004 0.000 0.801 129 E CB -0.127 29.576 29.700 0.005 0.000 0.743 129 E HN 0.743 nan 8.360 nan 0.000 0.453 130 Q N 0.785 120.587 119.800 0.003 0.000 2.050 130 Q HA -0.219 4.121 4.340 -0.001 0.000 0.202 130 Q C 1.949 177.951 176.000 0.004 0.000 0.980 130 Q CA 1.474 57.279 55.803 0.004 0.000 0.840 130 Q CB 0.076 28.817 28.738 0.005 0.000 0.898 130 Q HN 0.328 nan 8.270 nan 0.000 0.424 131 E N 0.170 120.371 120.200 0.002 0.000 2.110 131 E HA -0.213 4.137 4.350 -0.001 0.000 0.193 131 E C 1.983 178.581 176.600 -0.004 0.000 0.988 131 E CA 0.989 57.389 56.400 0.001 0.000 0.804 131 E CB -0.096 29.603 29.700 -0.002 0.000 0.745 131 E HN 0.217 nan 8.360 nan 0.000 0.458 132 L N 1.155 122.375 121.223 -0.005 0.000 2.027 132 L HA -0.184 4.156 4.340 -0.001 0.000 0.206 132 L C 2.347 179.214 176.870 -0.005 0.000 1.074 132 L CA 1.771 56.607 54.840 -0.007 0.000 0.745 132 L CB -0.479 41.580 42.059 0.000 0.000 0.898 132 L HN -0.012 nan 8.230 nan 0.000 0.433 133 Q N 0.188 119.988 119.800 -0.001 0.000 2.096 133 Q HA -0.229 4.111 4.340 -0.001 0.000 0.204 133 Q C 2.103 178.100 176.000 -0.005 0.000 0.982 133 Q CA 2.074 57.875 55.803 -0.002 0.000 0.850 133 Q CB -0.202 28.537 28.738 0.002 0.000 0.901 133 Q HN 0.658 nan 8.270 nan 0.000 0.422 134 E N -0.744 119.456 120.200 0.000 0.000 2.031 134 E HA -0.209 4.141 4.350 -0.001 0.000 0.193 134 E C 2.012 178.612 176.600 -0.000 0.000 0.994 134 E CA 1.227 57.631 56.400 0.006 0.000 0.800 134 E CB -0.004 29.704 29.700 0.012 0.000 0.752 134 E HN 0.334 nan 8.360 nan 0.000 0.447 135 Q N 0.662 120.455 119.800 -0.010 0.000 2.170 135 Q HA -0.131 4.209 4.340 -0.001 0.000 0.203 135 Q C 1.845 177.831 176.000 -0.024 0.000 0.976 135 Q CA 1.224 57.012 55.803 -0.024 0.000 0.858 135 Q CB -0.102 28.608 28.738 -0.047 0.000 0.907 135 Q HN 0.209 nan 8.270 nan 0.000 0.433 136 K N 0.098 120.483 120.400 -0.024 0.000 2.031 136 K HA -0.100 4.219 4.320 -0.001 0.000 0.205 136 K C 2.032 178.596 176.600 -0.060 0.000 1.049 136 K CA 0.688 56.958 56.287 -0.029 0.000 0.939 136 K CB -0.247 32.241 32.500 -0.021 0.000 0.717 136 K HN 0.054 nan 8.250 nan 0.000 0.438 137 L N 1.086 122.269 121.223 -0.067 0.000 2.012 137 L HA -0.203 4.136 4.340 -0.001 0.000 0.210 137 L C 2.263 179.028 176.870 -0.174 0.000 1.073 137 L CA 2.085 56.845 54.840 -0.133 0.000 0.748 137 L CB -1.000 41.020 42.059 -0.064 0.000 0.891 137 L HN 0.124 nan 8.230 nan 0.000 0.431 138 S N -0.796 114.883 115.700 -0.035 0.000 2.423 138 S HA -0.070 4.400 4.470 -0.001 0.000 0.231 138 S C 2.102 176.729 174.600 0.046 0.000 1.014 138 S CA 0.972 59.203 58.200 0.052 0.000 0.965 138 S CB -0.484 62.757 63.200 0.068 0.000 0.785 138 S HN 0.662 nan 8.310 nan 0.000 0.495 139 A N 1.249 124.076 122.820 0.012 0.000 1.930 139 A HA -0.013 4.307 4.320 -0.001 0.000 0.217 139 A C 2.025 179.625 177.584 0.027 0.000 1.175 139 A CA 1.358 53.432 52.037 0.061 0.000 0.627 139 A CB -0.614 18.429 19.000 0.072 0.000 0.815 139 A HN 0.711 nan 8.150 nan 0.000 0.443 140 E N -1.049 119.106 120.200 -0.075 0.000 2.085 140 E HA -0.221 4.129 4.350 -0.001 0.000 0.194 140 E C 1.812 178.393 176.600 -0.031 0.000 0.994 140 E CA 1.527 57.862 56.400 -0.109 0.000 0.801 140 E CB -0.356 29.186 29.700 -0.264 0.000 0.743 140 E HN 0.759 nan 8.360 nan 0.000 0.453 141 Y N 1.217 121.544 120.300 0.045 0.000 2.181 141 Y HA -0.158 4.391 4.550 -0.001 0.000 0.288 141 Y C 2.321 178.247 175.900 0.043 0.000 1.146 141 Y CA 0.975 59.099 58.100 0.041 0.000 1.164 141 Y CB -0.577 37.900 38.460 0.029 0.000 0.982 141 Y HN 0.111 nan 8.280 nan 0.000 0.515 142 E N 0.010 120.324 120.200 0.190 0.000 2.077 142 E HA -0.208 4.141 4.350 -0.001 0.000 0.193 142 E C 1.963 178.607 176.600 0.073 0.000 0.989 142 E CA 1.421 57.889 56.400 0.114 0.000 0.800 142 E CB -0.206 29.560 29.700 0.110 0.000 0.746 142 E HN 0.300 nan 8.360 nan 0.000 0.452 143 I N 1.986 122.606 120.570 0.083 0.000 2.226 143 I HA -0.252 3.918 4.170 -0.001 0.000 0.245 143 I C 1.852 178.103 176.117 0.224 0.000 1.100 143 I CA 1.309 62.669 61.300 0.101 0.000 1.374 143 I CB -0.419 37.666 38.000 0.142 0.000 1.057 143 I HN 0.081 nan 8.210 nan 0.000 0.413 144 D N 0.402 120.932 120.400 0.216 0.000 2.123 144 D HA -0.198 4.441 4.640 -0.001 0.000 0.196 144 D C 2.168 178.589 176.300 0.202 0.000 0.992 144 D CA 1.257 55.396 54.000 0.232 0.000 0.833 144 D CB -0.207 40.715 40.800 0.203 0.000 0.954 144 D HN 0.453 nan 8.370 nan 0.000 0.455 145 E N 0.019 120.302 120.200 0.137 0.000 2.072 145 E HA -0.083 4.266 4.350 -0.001 0.000 0.191 145 E C 2.280 178.909 176.600 0.048 0.000 0.985 145 E CA 0.338 56.788 56.400 0.083 0.000 0.801 145 E CB 0.151 29.880 29.700 0.048 0.000 0.750 145 E HN 0.041 nan 8.360 nan 0.000 0.452 146 V N 0.220 120.129 119.914 -0.008 0.000 2.392 146 V HA -0.234 3.885 4.120 -0.001 0.000 0.249 146 V C 1.425 177.425 176.094 -0.157 0.000 1.059 146 V CA 1.587 63.802 62.300 -0.141 0.000 1.051 146 V CB -0.486 31.166 31.823 -0.286 0.000 0.658 146 V HN 0.444 nan 8.190 nan 0.000 0.455 147 W N -0.910 120.382 121.300 -0.015 0.000 2.848 147 W HA 0.044 4.704 4.660 -0.001 0.000 0.241 147 W C 2.047 178.572 176.519 0.010 0.000 1.289 147 W CA 0.403 57.742 57.345 -0.011 0.000 1.396 147 W CB -0.277 29.179 29.460 -0.007 0.000 1.138 147 W HN 0.251 nan 8.180 nan 0.000 0.677 148 M N -0.825 118.887 119.600 0.187 0.000 2.337 148 M HA 0.096 4.575 4.480 -0.001 0.000 0.256 148 M C 0.158 176.523 176.300 0.109 0.000 1.075 148 M CA 0.581 55.982 55.300 0.168 0.000 1.024 148 M CB 0.361 33.048 32.600 0.146 0.000 1.429 148 M HN -0.347 nan 8.290 nan 0.000 0.497 149 K N 1.001 121.423 120.400 0.036 0.000 2.292 149 K HA 0.257 4.576 4.320 -0.001 0.000 0.270 149 K C -2.136 174.433 176.600 -0.052 0.000 1.062 149 K CA -1.623 54.658 56.287 -0.010 0.000 0.916 149 K CB 1.218 33.690 32.500 -0.045 0.000 1.166 149 K HN -0.217 nan 8.250 nan 0.000 0.458 150 P HA -0.219 nan 4.420 nan 0.000 0.217 150 P C 0.228 177.422 177.300 -0.176 0.000 1.148 150 P CA 1.282 64.278 63.100 -0.173 0.000 0.828 150 P CB 0.305 31.806 31.700 -0.332 0.000 0.783 151 E N -0.984 119.146 120.200 -0.116 0.000 2.338 151 E HA -0.088 4.262 4.350 -0.001 0.000 0.197 151 E C 1.711 178.249 176.600 -0.104 0.000 1.007 151 E CA 0.857 57.204 56.400 -0.087 0.000 0.849 151 E CB -0.874 28.798 29.700 -0.046 0.000 0.774 151 E HN 0.305 nan 8.360 nan 0.000 0.506 152 L N -0.603 120.540 121.223 -0.134 0.000 2.388 152 L HA 0.087 4.426 4.340 -0.001 0.000 0.209 152 L C 1.986 178.713 176.870 -0.238 0.000 1.061 152 L CA 0.110 54.842 54.840 -0.182 0.000 0.834 152 L CB -0.025 41.909 42.059 -0.208 0.000 1.029 152 L HN 0.020 nan 8.230 nan 0.000 0.473 153 V N 0.173 119.950 119.914 -0.227 0.000 2.323 153 V HA -0.219 3.900 4.120 -0.001 0.000 0.244 153 V C 2.507 178.515 176.094 -0.144 0.000 1.041 153 V CA 1.151 63.310 62.300 -0.236 0.000 1.025 153 V CB -0.299 31.471 31.823 -0.090 0.000 0.656 153 V HN 0.259 nan 8.190 nan 0.000 0.451 154 L N -0.048 121.101 121.223 -0.122 0.000 2.012 154 L HA -0.117 4.222 4.340 -0.001 0.000 0.210 154 L C 0.282 177.086 176.870 -0.110 0.000 1.073 154 L CA 2.604 57.384 54.840 -0.100 0.000 0.748 154 L CB -2.673 39.321 42.059 -0.108 0.000 0.891 154 L HN 0.343 nan 8.230 nan 0.000 0.431 155 P HA -0.168 nan 4.420 nan 0.000 0.218 155 P C 1.473 178.749 177.300 -0.040 0.000 1.149 155 P CA 1.090 64.125 63.100 -0.108 0.000 0.817 155 P CB 0.174 31.816 31.700 -0.097 0.000 0.785 156 E N 0.134 120.259 120.200 -0.125 0.000 2.047 156 E HA -0.150 4.200 4.350 -0.001 0.000 0.191 156 E C 1.840 178.413 176.600 -0.044 0.000 0.987 156 E CA 1.190 57.509 56.400 -0.137 0.000 0.799 156 E CB -1.214 28.327 29.700 -0.265 0.000 0.752 156 E HN 0.103 nan 8.360 nan 0.000 0.449 157 L N 0.215 121.415 121.223 -0.038 0.000 2.083 157 L HA -0.132 4.207 4.340 -0.001 0.000 0.209 157 L C 2.538 179.388 176.870 -0.034 0.000 1.083 157 L CA 0.799 55.635 54.840 -0.008 0.000 0.752 157 L CB -0.583 41.475 42.059 -0.002 0.000 0.899 157 L HN 0.270 nan 8.230 nan 0.000 0.433 158 L N -0.477 120.709 121.223 -0.061 0.000 1.989 158 L HA -0.247 4.093 4.340 -0.001 0.000 0.211 158 L C 2.479 179.283 176.870 -0.111 0.000 1.071 158 L CA 2.000 56.769 54.840 -0.118 0.000 0.749 158 L CB -0.555 41.374 42.059 -0.217 0.000 0.890 158 L HN 0.171 nan 8.230 nan 0.000 0.431 159 H N -1.114 117.896 119.070 -0.099 0.000 2.321 159 H HA -0.104 4.451 4.556 -0.001 0.000 0.300 159 H C 2.154 177.501 175.328 0.032 0.000 1.087 159 H CA 1.993 58.040 56.048 -0.001 0.000 1.319 159 H CB -0.691 29.023 29.762 -0.079 0.000 1.379 159 H HN 0.339 nan 8.280 nan 0.000 0.501 160 T N 0.071 114.683 114.554 0.096 0.000 2.699 160 T HA -0.218 4.132 4.350 -0.001 0.000 0.268 160 T C 2.259 176.957 174.700 -0.003 0.000 1.036 160 T CA 1.436 63.562 62.100 0.043 0.000 1.147 160 T CB -0.481 68.400 68.868 0.022 0.000 0.862 160 T HN 0.511 nan 8.240 nan 0.000 0.446 161 A N 0.888 123.677 122.820 -0.052 0.000 1.970 161 A HA 0.425 4.744 4.320 -0.001 0.000 0.216 161 A C 2.569 180.013 177.584 -0.233 0.000 1.170 161 A CA 1.321 53.288 52.037 -0.117 0.000 0.645 161 A CB -0.784 18.146 19.000 -0.117 0.000 0.816 161 A HN 0.482 nan 8.150 nan 0.000 0.447 162 A N -1.587 121.062 122.820 -0.285 0.000 1.969 162 A HA 0.008 4.327 4.320 -0.001 0.000 0.218 162 A C 1.460 178.488 177.584 -0.927 0.000 1.169 162 A CA 1.301 52.951 52.037 -0.645 0.000 0.635 162 A CB -0.506 18.181 19.000 -0.521 0.000 0.810 162 A HN 0.607 nan 8.150 nan 0.000 0.445 163 Y N -1.128 119.041 120.300 -0.217 0.000 2.682 163 Y HA 0.282 4.832 4.550 -0.001 0.000 0.251 163 Y C 0.928 176.755 175.900 -0.122 0.000 1.172 163 Y CA 0.010 58.016 58.100 -0.158 0.000 1.186 163 Y CB 0.064 38.472 38.460 -0.086 0.000 1.216 163 Y HN 0.170 nan 8.280 nan 0.000 0.540 164 S N 0.591 116.262 115.700 -0.047 0.000 3.559 164 S HA -0.202 4.268 4.470 -0.001 0.000 0.369 164 S C 1.539 176.140 174.600 0.002 0.000 0.987 164 S CA 0.978 59.158 58.200 -0.034 0.000 1.187 164 S CB -1.638 61.535 63.200 -0.045 0.000 0.914 164 S HN 1.210 nan 8.310 nan 0.000 0.480 165 G N -0.474 108.336 108.800 0.018 0.000 2.168 165 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.257 165 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.257 165 G C -0.242 174.658 174.900 -0.001 0.000 0.997 165 G CA 0.706 45.812 45.100 0.009 0.000 0.708 165 G HN 0.636 nan 8.290 nan 0.000 0.520 166 E N -0.308 119.900 120.200 0.013 0.000 2.244 166 E HA 0.580 4.930 4.350 -0.001 0.000 0.266 166 E C 1.417 177.964 176.600 -0.088 0.000 0.914 166 E CA 0.269 56.658 56.400 -0.018 0.000 0.794 166 E CB 1.519 31.224 29.700 0.010 0.000 1.210 166 E HN 0.827 nan 8.360 nan 0.000 0.414 167 T N -0.629 113.839 114.554 -0.143 0.000 12.930 167 T HA -0.384 3.965 4.350 -0.001 0.000 0.400 167 T C 1.586 176.040 174.700 -0.410 0.000 1.463 167 T CA 1.868 63.802 62.100 -0.277 0.000 2.252 167 T CB -1.259 67.443 68.868 -0.277 0.000 2.673 167 T HN 0.478 nan 8.240 nan 0.000 0.523 168 L N 2.069 122.912 121.223 -0.633 0.000 2.450 168 L HA 0.186 4.526 4.340 -0.001 0.000 0.224 168 L C 2.803 179.417 176.870 -0.426 0.000 1.149 168 L CA 1.364 55.744 54.840 -0.766 0.000 0.816 168 L CB -0.731 40.571 42.059 -1.262 0.000 0.932 168 L HN 0.861 nan 8.230 nan 0.000 0.449 169 G N -1.680 106.984 108.800 -0.227 0.000 3.159 169 G HA2 -0.020 3.939 3.960 -0.001 0.000 0.232 169 G HA3 -0.020 3.939 3.960 -0.001 0.000 0.232 169 G C 0.505 175.376 174.900 -0.048 0.000 1.116 169 G CA -0.115 44.994 45.100 0.015 0.000 0.767 169 G HN 0.153 nan 8.290 nan 0.000 0.547 170 S N 1.641 117.270 115.700 -0.118 0.000 2.533 170 S HA 0.355 4.824 4.470 -0.001 0.000 0.282 170 S C -2.304 172.233 174.600 -0.105 0.000 1.304 170 S CA -1.102 57.042 58.200 -0.094 0.000 1.063 170 S CB 0.761 63.894 63.200 -0.113 0.000 0.881 170 S HN -0.012 nan 8.310 nan 0.000 0.493 171 P HA -0.057 nan 4.420 nan 0.000 0.257 171 P C 0.421 177.645 177.300 -0.126 0.000 1.162 171 P CA 0.030 63.083 63.100 -0.078 0.000 0.762 171 P CB 0.326 32.012 31.700 -0.024 0.000 0.753 172 L N 5.273 126.387 121.223 -0.182 0.000 2.270 172 L HA 0.177 4.517 4.340 -0.001 0.000 0.210 172 L C 0.624 177.356 176.870 -0.230 0.000 1.104 172 L CA 1.185 55.894 54.840 -0.219 0.000 0.804 172 L CB -0.171 41.722 42.059 -0.277 0.000 0.937 172 L HN 0.248 nan 8.230 nan 0.000 0.450 173 I N 0.268 120.701 120.570 -0.230 0.000 2.304 173 I HA 0.108 4.278 4.170 -0.001 0.000 0.291 173 I C -0.056 175.999 176.117 -0.103 0.000 1.018 173 I CA -0.636 60.514 61.300 -0.249 0.000 1.260 173 I CB 0.882 38.643 38.000 -0.399 0.000 1.390 173 I HN 0.011 nan 8.210 nan 0.000 0.475 174 C N 9.139 128.388 119.300 -0.084 0.000 2.648 174 C HA 0.225 4.685 4.460 -0.001 0.000 0.419 174 C C -1.880 173.151 174.990 0.067 0.000 1.352 174 C CA -1.135 57.878 59.018 -0.009 0.000 1.816 174 C CB -0.337 27.398 27.740 -0.008 0.000 2.598 174 C HN 0.505 nan 8.230 nan 0.000 0.598 175 P HA 0.059 nan 4.420 nan 0.000 0.262 175 P C 0.742 178.080 177.300 0.063 0.000 1.182 175 P CA 0.403 63.556 63.100 0.089 0.000 0.761 175 P CB 0.294 32.018 31.700 0.041 0.000 0.795 176 R N 3.441 123.986 120.500 0.076 0.000 2.096 176 R HA -0.161 4.178 4.340 -0.001 0.000 0.240 176 R C 2.133 178.438 176.300 0.009 0.000 1.139 176 R CA 2.194 58.321 56.100 0.045 0.000 0.952 176 R CB -1.028 29.292 30.300 0.034 0.000 0.854 176 R HN 0.680 nan 8.270 nan 0.000 0.436 177 G N 0.063 108.861 108.800 -0.004 0.000 2.559 177 G HA2 -0.134 3.825 3.960 -0.001 0.000 0.216 177 G HA3 -0.134 3.825 3.960 -0.001 0.000 0.216 177 G C 1.245 176.139 174.900 -0.009 0.000 1.126 177 G CA 0.181 45.274 45.100 -0.012 0.000 0.778 177 G HN 0.256 nan 8.290 nan 0.000 0.543 178 L N -0.129 121.091 121.223 -0.006 0.000 2.567 178 L HA 0.296 4.635 4.340 -0.001 0.000 0.225 178 L C 2.415 179.279 176.870 -0.010 0.000 1.119 178 L CA -0.140 54.692 54.840 -0.013 0.000 0.871 178 L CB -0.023 42.024 42.059 -0.019 0.000 1.036 178 L HN 0.182 nan 8.230 nan 0.000 0.459 179 I N 0.958 121.527 120.570 -0.002 0.000 2.202 179 I HA -0.172 3.998 4.170 -0.001 0.000 0.242 179 I C -0.342 175.776 176.117 0.001 0.000 1.091 179 I CA 1.312 62.612 61.300 0.000 0.000 1.368 179 I CB -1.102 36.897 38.000 -0.001 0.000 1.058 179 I HN 0.203 nan 8.210 nan 0.000 0.410 180 P HA -0.122 nan 4.420 nan 0.000 0.222 180 P C 1.252 178.567 177.300 0.026 0.000 1.147 180 P CA 1.301 64.403 63.100 0.004 0.000 0.790 180 P CB -0.116 31.582 31.700 -0.004 0.000 0.780 181 S N -1.819 113.898 115.700 0.028 0.000 2.634 181 S HA 0.146 4.616 4.470 -0.001 0.000 0.221 181 S C 0.641 175.301 174.600 0.101 0.000 0.952 181 S CA -0.329 57.908 58.200 0.062 0.000 0.930 181 S CB -1.006 62.219 63.200 0.042 0.000 0.780 181 S HN 0.022 nan 8.310 nan 0.000 0.498 182 I N 3.956 124.570 120.570 0.074 0.000 2.329 182 I HA 0.163 4.333 4.170 -0.001 0.000 0.295 182 I C 0.581 176.792 176.117 0.157 0.000 1.109 182 I CA -0.294 61.069 61.300 0.106 0.000 1.297 182 I CB 0.405 38.432 38.000 0.045 0.000 1.433 182 I HN 0.352 nan 8.210 nan 0.000 0.509 183 S N 5.058 120.928 115.700 0.284 0.000 2.722 183 S HA 0.331 4.801 4.470 -0.001 0.000 0.292 183 S C 0.924 175.626 174.600 0.170 0.000 1.135 183 S CA -0.880 57.447 58.200 0.211 0.000 1.003 183 S CB 2.136 65.476 63.200 0.232 0.000 1.067 183 S HN 0.650 nan 8.310 nan 0.000 0.546 184 K N -0.299 120.163 120.400 0.103 0.000 2.097 184 K HA -0.187 4.132 4.320 -0.001 0.000 0.206 184 K C 1.899 178.529 176.600 0.050 0.000 1.049 184 K CA 1.465 57.788 56.287 0.060 0.000 0.933 184 K CB -0.500 32.022 32.500 0.036 0.000 0.717 184 K HN 0.750 nan 8.250 nan 0.000 0.442 185 Y N 0.161 120.429 120.300 -0.053 0.000 2.114 185 Y HA -0.324 4.226 4.550 -0.001 0.000 0.282 185 Y C 1.623 177.449 175.900 -0.125 0.000 1.165 185 Y CA 1.932 59.948 58.100 -0.140 0.000 1.148 185 Y CB -0.383 37.911 38.460 -0.278 0.000 0.972 185 Y HN 0.093 nan 8.280 nan 0.000 0.504 186 Y N -0.049 120.278 120.300 0.044 0.000 2.293 186 Y HA -0.169 4.380 4.550 -0.001 0.000 0.291 186 Y C 2.334 178.223 175.900 -0.018 0.000 1.137 186 Y CA 1.401 59.496 58.100 -0.008 0.000 1.202 186 Y CB -0.593 37.951 38.460 0.140 0.000 0.990 186 Y HN 0.158 nan 8.280 nan 0.000 0.537 187 L N -0.973 120.326 121.223 0.127 0.000 2.093 187 L HA -0.217 4.122 4.340 -0.001 0.000 0.208 187 L C 2.131 179.015 176.870 0.023 0.000 1.085 187 L CA 1.062 55.940 54.840 0.064 0.000 0.755 187 L CB -0.576 41.487 42.059 0.007 0.000 0.904 187 L HN 0.250 nan 8.230 nan 0.000 0.435 188 L N -0.517 120.663 121.223 -0.071 0.000 2.109 188 L HA -0.205 4.134 4.340 -0.001 0.000 0.207 188 L C 2.182 178.978 176.870 -0.123 0.000 1.086 188 L CA 1.224 55.997 54.840 -0.111 0.000 0.760 188 L CB -0.489 41.481 42.059 -0.148 0.000 0.910 188 L HN 0.279 nan 8.230 nan 0.000 0.437 189 D N -0.577 119.690 120.400 -0.223 0.000 2.117 189 D HA -0.285 4.354 4.640 -0.001 0.000 0.197 189 D C 2.085 178.395 176.300 0.017 0.000 0.987 189 D CA 1.270 55.160 54.000 -0.183 0.000 0.829 189 D CB -0.048 40.600 40.800 -0.253 0.000 0.961 189 D HN 0.268 nan 8.370 nan 0.000 0.460 190 Y N 1.183 121.508 120.300 0.041 0.000 2.163 190 Y HA -0.069 4.481 4.550 -0.001 0.000 0.288 190 Y C 2.209 178.255 175.900 0.243 0.000 1.136 190 Y CA 1.650 59.881 58.100 0.219 0.000 1.147 190 Y CB -0.119 38.500 38.460 0.266 0.000 0.987 190 Y HN -0.115 nan 8.280 nan 0.000 0.509 191 R N -0.123 120.593 120.500 0.361 0.000 2.081 191 R HA -0.172 4.168 4.340 -0.001 0.000 0.235 191 R C 1.704 178.079 176.300 0.125 0.000 1.131 191 R CA 1.442 57.661 56.100 0.199 0.000 0.960 191 R CB -0.484 29.722 30.300 -0.157 0.000 0.856 191 R HN 0.372 nan 8.270 nan 0.000 0.436 192 N N 0.761 119.460 118.700 -0.001 0.000 2.453 192 N HA -0.091 4.649 4.740 -0.001 0.000 0.183 192 N C 1.176 176.583 175.510 -0.172 0.000 1.041 192 N CA 1.072 54.083 53.050 -0.066 0.000 0.900 192 N CB 0.117 38.553 38.487 -0.085 0.000 0.961 192 N HN 0.299 nan 8.380 nan 0.000 0.443 193 K N -0.955 119.259 120.400 -0.309 0.000 2.202 193 K HA 0.154 4.473 4.320 -0.001 0.000 0.201 193 K C 0.787 176.848 176.600 -0.897 0.000 1.051 193 K CA 0.646 56.515 56.287 -0.696 0.000 0.977 193 K CB 0.198 32.042 32.500 -1.094 0.000 0.792 193 K HN 0.049 nan 8.250 nan 0.000 0.469 194 F N -1.326 118.545 119.950 -0.132 0.000 2.694 194 F HA 0.169 4.696 4.527 -0.001 0.000 0.292 194 F C 0.233 176.022 175.800 -0.018 0.000 1.121 194 F CA -0.422 57.486 58.000 -0.153 0.000 1.352 194 F CB 0.191 39.005 39.000 -0.309 0.000 1.107 194 F HN -0.160 nan 8.300 nan 0.000 0.597 195 Y N 2.265 122.651 120.300 0.143 0.000 2.632 195 Y HA 0.339 4.888 4.550 -0.001 0.000 0.336 195 Y C 0.703 176.694 175.900 0.151 0.000 1.237 195 Y CA -0.886 57.362 58.100 0.247 0.000 1.595 195 Y CB -0.552 38.078 38.460 0.283 0.000 1.508 195 Y HN -0.090 nan 8.280 nan 0.000 0.480 196 T N -0.951 113.548 114.554 -0.092 0.000 2.900 196 T HA 0.335 4.684 4.350 -0.001 0.000 0.295 196 T C -2.143 171.978 174.700 -0.965 0.000 1.044 196 T CA -2.511 59.218 62.100 -0.618 0.000 0.995 196 T CB 2.747 71.355 68.868 -0.433 0.000 1.072 196 T HN 0.055 nan 8.240 nan 0.000 0.473 197 P HA -0.184 nan 4.420 nan 0.000 0.216 197 P C 1.255 178.322 177.300 -0.389 0.000 1.150 197 P CA 1.367 63.906 63.100 -0.935 0.000 0.837 197 P CB 0.139 31.397 31.700 -0.736 0.000 0.786 198 E N -0.132 119.852 120.200 -0.360 0.000 2.418 198 E HA -0.149 4.201 4.350 -0.001 0.000 0.197 198 E C 0.964 177.478 176.600 -0.143 0.000 1.026 198 E CA 0.839 57.121 56.400 -0.198 0.000 0.862 198 E CB -0.989 28.601 29.700 -0.183 0.000 0.799 198 E HN 0.188 nan 8.360 nan 0.000 0.518 199 N N 0.205 118.803 118.700 -0.170 0.000 2.238 199 N HA 0.069 4.808 4.740 -0.001 0.000 0.222 199 N C -1.177 174.310 175.510 -0.039 0.000 1.133 199 N CA 0.031 53.022 53.050 -0.099 0.000 0.854 199 N CB 0.708 39.129 38.487 -0.109 0.000 1.041 199 N HN -0.053 nan 8.380 nan 0.000 0.510 200 T N -0.863 113.684 114.554 -0.012 0.000 2.906 200 T HA 0.546 4.896 4.350 -0.001 0.000 0.295 200 T C -1.000 173.778 174.700 0.129 0.000 1.061 200 T CA -0.538 61.615 62.100 0.089 0.000 1.000 200 T CB 2.382 71.369 68.868 0.197 0.000 1.103 200 T HN -0.300 nan 8.240 nan 0.000 0.486 201 V N 1.554 121.581 119.914 0.189 0.000 2.656 201 V HA 0.794 4.914 4.120 -0.001 0.000 0.307 201 V C -0.452 175.804 176.094 0.271 0.000 1.051 201 V CA -0.926 61.499 62.300 0.209 0.000 0.893 201 V CB 1.802 33.730 31.823 0.174 0.000 0.999 201 V HN 1.112 nan 8.190 nan 0.000 0.426 202 A N 3.705 126.665 122.820 0.234 0.000 2.271 202 A HA 0.948 5.268 4.320 -0.001 0.000 0.317 202 A C -0.076 177.604 177.584 0.160 0.000 1.245 202 A CA -0.123 52.019 52.037 0.175 0.000 0.857 202 A CB 1.082 20.231 19.000 0.248 0.000 1.175 202 A HN 1.354 nan 8.150 nan 0.000 0.512 203 A N 1.853 124.660 122.820 -0.021 0.000 2.380 203 A HA 0.961 5.281 4.320 -0.001 0.000 0.315 203 A C -1.215 176.186 177.584 -0.305 0.000 1.101 203 A CA -0.459 51.605 52.037 0.045 0.000 0.771 203 A CB 0.872 19.921 19.000 0.081 0.000 1.287 203 A HN 0.828 nan 8.150 nan 0.000 0.436 204 F N 0.008 120.067 119.950 0.181 0.000 2.608 204 F HA 0.550 5.077 4.527 -0.001 0.000 0.309 204 F C -0.383 175.501 175.800 0.140 0.000 1.103 204 F CA -0.793 57.301 58.000 0.156 0.000 0.954 204 F CB 2.301 41.377 39.000 0.127 0.000 1.267 204 F HN 0.308 nan 8.300 nan 0.000 0.444 205 V N 1.560 121.650 119.914 0.292 0.000 2.448 205 V HA 0.675 4.795 4.120 -0.001 0.000 0.295 205 V C 0.432 176.623 176.094 0.162 0.000 1.025 205 V CA -0.289 62.128 62.300 0.194 0.000 0.859 205 V CB 1.165 33.068 31.823 0.133 0.000 0.988 205 V HN 1.081 nan 8.190 nan 0.000 0.431 206 G N 4.174 113.045 108.800 0.118 0.000 2.137 206 G HA2 -0.162 3.797 3.960 -0.001 0.000 0.237 206 G HA3 -0.162 3.797 3.960 -0.001 0.000 0.237 206 G C -0.204 174.749 174.900 0.089 0.000 1.002 206 G CA 0.183 45.325 45.100 0.071 0.000 0.702 206 G HN 0.804 nan 8.290 nan 0.000 0.515 207 V N 0.885 120.866 119.914 0.112 0.000 2.487 207 V HA 0.512 4.632 4.120 -0.001 0.000 0.298 207 V C -1.893 174.209 176.094 0.013 0.000 1.028 207 V CA -1.780 60.554 62.300 0.056 0.000 0.860 207 V CB 2.170 34.021 31.823 0.047 0.000 0.991 207 V HN 0.110 nan 8.190 nan 0.000 0.427 208 P HA 0.078 nan 4.420 nan 0.000 0.266 208 P C 0.591 177.876 177.300 -0.026 0.000 1.195 208 P CA 0.162 63.263 63.100 0.002 0.000 0.768 208 P CB 0.510 32.206 31.700 -0.007 0.000 0.838 209 H N 1.929 120.952 119.070 -0.077 0.000 2.353 209 H HA -0.209 4.347 4.556 -0.001 0.000 0.298 209 H C 1.720 176.982 175.328 -0.109 0.000 1.103 209 H CA 2.090 58.079 56.048 -0.098 0.000 1.293 209 H CB 0.058 29.770 29.762 -0.084 0.000 1.372 209 H HN 0.428 nan 8.280 nan 0.000 0.501 210 E N 0.227 120.404 120.200 -0.037 0.000 2.038 210 E HA -0.175 4.175 4.350 -0.001 0.000 0.195 210 E C 2.189 178.705 176.600 -0.141 0.000 1.000 210 E CA 1.459 57.811 56.400 -0.078 0.000 0.803 210 E CB -0.096 29.588 29.700 -0.027 0.000 0.750 210 E HN 0.236 nan 8.360 nan 0.000 0.448 211 K N 0.102 120.421 120.400 -0.135 0.000 2.057 211 K HA -0.037 4.283 4.320 -0.001 0.000 0.207 211 K C 1.817 178.266 176.600 -0.252 0.000 1.049 211 K CA 1.490 57.688 56.287 -0.147 0.000 0.931 211 K CB -0.639 31.795 32.500 -0.109 0.000 0.714 211 K HN 0.154 nan 8.250 nan 0.000 0.440 212 A N 0.655 123.224 122.820 -0.417 0.000 1.883 212 A HA -0.130 4.190 4.320 -0.001 0.000 0.217 212 A C 2.233 179.567 177.584 -0.416 0.000 1.186 212 A CA 1.695 53.303 52.037 -0.716 0.000 0.624 212 A CB -0.753 17.681 19.000 -0.943 0.000 0.822 212 A HN 0.325 nan 8.150 nan 0.000 0.444 213 L N -0.894 120.114 121.223 -0.360 0.000 2.083 213 L HA -0.226 4.114 4.340 -0.001 0.000 0.209 213 L C 2.634 179.428 176.870 -0.127 0.000 1.083 213 L CA 1.681 56.391 54.840 -0.218 0.000 0.752 213 L CB -0.607 41.327 42.059 -0.209 0.000 0.899 213 L HN 0.505 nan 8.230 nan 0.000 0.433 214 E N 0.212 120.334 120.200 -0.131 0.000 2.017 214 E HA -0.235 4.115 4.350 -0.001 0.000 0.193 214 E C 2.316 178.862 176.600 -0.090 0.000 0.997 214 E CA 1.287 57.629 56.400 -0.096 0.000 0.804 214 E CB -0.189 29.458 29.700 -0.088 0.000 0.757 214 E HN 0.391 nan 8.360 nan 0.000 0.448 215 L N 0.622 121.804 121.223 -0.069 0.000 2.042 215 L HA -0.203 4.137 4.340 -0.001 0.000 0.210 215 L C 2.628 179.566 176.870 0.113 0.000 1.076 215 L CA 1.241 56.098 54.840 0.028 0.000 0.749 215 L CB -0.659 41.473 42.059 0.121 0.000 0.893 215 L HN 0.210 nan 8.230 nan 0.000 0.432 216 T N -0.308 114.309 114.554 0.105 0.000 2.674 216 T HA -0.139 4.210 4.350 -0.001 0.000 0.265 216 T C 1.837 176.604 174.700 0.112 0.000 1.039 216 T CA 1.477 63.683 62.100 0.177 0.000 1.150 216 T CB -0.599 68.368 68.868 0.165 0.000 0.864 216 T HN 0.567 nan 8.240 nan 0.000 0.427 217 G N 1.196 110.015 108.800 0.033 0.000 2.422 217 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.218 217 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.218 217 G C 1.487 176.370 174.900 -0.029 0.000 1.146 217 G CA 1.043 46.153 45.100 0.016 0.000 0.769 217 G HN 0.478 nan 8.290 nan 0.000 0.547 218 K N -0.866 119.455 120.400 -0.132 0.000 2.097 218 K HA -0.070 4.250 4.320 -0.001 0.000 0.205 218 K C 1.814 178.211 176.600 -0.339 0.000 1.050 218 K CA 1.103 57.198 56.287 -0.320 0.000 0.938 218 K CB -0.163 31.982 32.500 -0.591 0.000 0.718 218 K HN 0.424 nan 8.250 nan 0.000 0.442 219 Y N -1.117 119.219 120.300 0.060 0.000 2.498 219 Y HA 0.144 4.694 4.550 -0.001 0.000 0.259 219 Y C 1.154 177.087 175.900 0.056 0.000 1.086 219 Y CA -0.096 58.041 58.100 0.061 0.000 1.287 219 Y CB 0.758 39.250 38.460 0.053 0.000 1.146 219 Y HN -0.007 nan 8.280 nan 0.000 0.523 220 L N -1.687 119.666 121.223 0.217 0.000 2.920 220 L HA 0.381 4.721 4.340 -0.001 0.000 0.257 220 L C 2.160 179.184 176.870 0.257 0.000 1.150 220 L CA 0.591 55.559 54.840 0.213 0.000 0.959 220 L CB -0.877 41.327 42.059 0.242 0.000 1.321 220 L HN 0.193 nan 8.230 nan 0.000 0.555 221 G N 0.965 109.866 108.800 0.168 0.000 2.469 221 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.219 221 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.219 221 G C 0.998 175.983 174.900 0.142 0.000 1.150 221 G CA 1.188 46.366 45.100 0.131 0.000 0.763 221 G HN 0.559 nan 8.290 nan 0.000 0.561 222 D N -1.505 118.989 120.400 0.158 0.000 2.328 222 D HA -0.025 4.614 4.640 -0.001 0.000 0.226 222 D C 0.411 176.851 176.300 0.234 0.000 1.066 222 D CA -0.728 53.366 54.000 0.157 0.000 0.861 222 D CB -0.310 40.570 40.800 0.133 0.000 0.912 222 D HN 0.256 nan 8.370 nan 0.000 0.521 223 W N 2.684 124.001 121.300 0.029 0.000 2.210 223 W HA 0.233 4.892 4.660 -0.001 0.000 0.330 223 W C -0.317 176.193 176.519 -0.015 0.000 1.334 223 W CA -0.581 56.761 57.345 -0.005 0.000 1.227 223 W CB 0.382 29.823 29.460 -0.031 0.000 1.178 223 W HN -0.093 nan 8.180 nan 0.000 0.560 224 Q N 3.926 123.765 119.800 0.065 0.000 2.377 224 Q HA 0.304 4.643 4.340 -0.001 0.000 0.271 224 Q C -0.336 175.476 176.000 -0.313 0.000 1.077 224 Q CA -0.966 54.763 55.803 -0.123 0.000 0.820 224 Q CB 2.198 30.935 28.738 -0.001 0.000 1.347 224 Q HN 0.458 nan 8.270 nan 0.000 0.444 225 S N 0.092 115.541 115.700 -0.418 0.000 2.579 225 S HA 0.063 4.532 4.470 -0.001 0.000 0.275 225 S C 0.939 175.283 174.600 -0.427 0.000 1.345 225 S CA 0.094 57.964 58.200 -0.549 0.000 1.031 225 S CB 0.532 63.260 63.200 -0.787 0.000 0.892 225 S HN 0.731 nan 8.310 nan 0.000 0.529 226 T N 0.583 114.941 114.554 -0.326 0.000 3.086 226 T HA 0.197 4.547 4.350 -0.001 0.000 0.250 226 T C 0.220 174.869 174.700 -0.085 0.000 1.074 226 T CA 0.039 62.050 62.100 -0.148 0.000 0.988 226 T CB -0.521 68.286 68.868 -0.102 0.000 0.988 226 T HN 0.848 nan 8.240 nan 0.000 0.530 227 H N 2.110 121.111 119.070 -0.115 0.000 2.592 227 H HA -0.075 4.480 4.556 -0.001 0.000 0.323 227 H C -2.168 173.095 175.328 -0.108 0.000 1.117 227 H CA 0.588 56.573 56.048 -0.106 0.000 1.120 227 H CB -1.620 28.095 29.762 -0.079 0.000 1.561 227 H HN 0.524 nan 8.280 nan 0.000 0.409 228 P HA 0.240 nan 4.420 nan 0.000 0.276 228 P C -2.358 174.878 177.300 -0.107 0.000 1.252 228 P CA -1.312 61.716 63.100 -0.120 0.000 0.802 228 P CB 0.455 32.021 31.700 -0.223 0.000 1.035 229 P HA 0.187 nan 4.420 nan 0.000 0.268 229 P C -0.418 176.819 177.300 -0.104 0.000 1.204 229 P CA 0.017 63.072 63.100 -0.074 0.000 0.768 229 P CB -0.020 31.648 31.700 -0.053 0.000 0.842 230 I N 2.533 123.062 120.570 -0.069 0.000 2.452 230 I HA 0.094 4.264 4.170 -0.001 0.000 0.287 230 I C 1.148 177.248 176.117 -0.028 0.000 1.079 230 I CA 0.735 61.996 61.300 -0.064 0.000 1.387 230 I CB -0.131 37.850 38.000 -0.032 0.000 1.404 230 I HN 0.352 nan 8.210 nan 0.000 0.522 231 T N 2.112 116.655 114.554 -0.018 0.000 3.448 231 T HA 0.341 4.691 4.350 -0.001 0.000 0.271 231 T C 0.235 175.029 174.700 0.156 0.000 1.002 231 T CA -0.787 61.350 62.100 0.061 0.000 0.995 231 T CB -0.526 68.383 68.868 0.067 0.000 1.153 231 T HN 0.387 nan 8.240 nan 0.000 0.510 232 K N 2.354 122.838 120.400 0.140 0.000 2.300 232 K HA 0.342 4.662 4.320 -0.001 0.000 0.264 232 K C -0.284 176.422 176.600 0.176 0.000 1.083 232 K CA -0.520 55.911 56.287 0.239 0.000 0.958 232 K CB 1.139 33.767 32.500 0.213 0.000 1.318 232 K HN 0.342 nan 8.250 nan 0.000 0.448 233 K N 1.512 122.006 120.400 0.156 0.000 2.218 233 K HA 0.150 4.469 4.320 -0.001 0.000 0.276 233 K C 0.409 177.049 176.600 0.066 0.000 1.022 233 K CA -0.766 55.576 56.287 0.090 0.000 0.946 233 K CB 0.855 33.394 32.500 0.065 0.000 1.000 233 K HN 0.261 nan 8.250 nan 0.000 0.468 234 V N -0.284 119.667 119.914 0.061 0.000 2.775 234 V HA 0.390 4.510 4.120 -0.001 0.000 0.299 234 V C 0.310 176.426 176.094 0.037 0.000 1.062 234 V CA -0.968 61.365 62.300 0.054 0.000 1.063 234 V CB 0.832 32.696 31.823 0.068 0.000 0.994 234 V HN 0.813 nan 8.190 nan 0.000 0.483 235 A N 3.969 126.801 122.820 0.021 0.000 2.409 235 A HA 0.446 4.765 4.320 -0.001 0.000 0.262 235 A C 0.250 177.942 177.584 0.179 0.000 1.113 235 A CA -0.361 51.687 52.037 0.017 0.000 0.790 235 A CB -0.076 18.858 19.000 -0.111 0.000 1.046 235 A HN 0.945 nan 8.150 nan 0.000 0.496 236 Q N 1.902 121.847 119.800 0.242 0.000 2.462 236 Q HA 0.207 4.547 4.340 -0.001 0.000 0.247 236 Q C -1.395 174.791 176.000 0.310 0.000 1.044 236 Q CA -0.351 55.598 55.803 0.243 0.000 0.803 236 Q CB 1.538 30.359 28.738 0.138 0.000 1.190 236 Q HN 0.755 nan 8.270 nan 0.000 0.507 237 Y N 2.319 122.707 120.300 0.147 0.000 2.526 237 Y HA -0.073 4.477 4.550 -0.001 0.000 0.330 237 Y C 1.143 176.976 175.900 -0.111 0.000 1.156 237 Y CA 1.313 59.315 58.100 -0.163 0.000 1.419 237 Y CB 0.803 39.165 38.460 -0.164 0.000 1.250 237 Y HN 0.655 nan 8.280 nan 0.000 0.540 238 T N 1.724 115.874 114.554 -0.673 0.000 2.987 238 T HA 0.520 4.869 4.350 -0.001 0.000 0.248 238 T C 0.859 175.232 174.700 -0.545 0.000 0.997 238 T CA 0.320 62.177 62.100 -0.405 0.000 1.013 238 T CB -0.432 68.285 68.868 -0.252 0.000 1.077 238 T HN 1.471 nan 8.240 nan 0.000 0.483 239 G N -0.113 108.072 108.800 -1.027 0.000 2.795 239 G HA2 0.418 4.377 3.960 -0.001 0.000 0.664 239 G HA3 0.418 4.377 3.960 -0.001 0.000 0.664 239 G C -0.019 174.671 174.900 -0.349 0.000 1.381 239 G CA -0.537 44.190 45.100 -0.622 0.000 0.853 239 G HN 1.901 nan 8.290 nan 0.000 0.545 240 G N -0.999 107.664 108.800 -0.228 0.000 2.352 240 G HA2 0.589 4.549 3.960 -0.001 0.000 0.302 240 G HA3 0.589 4.549 3.960 -0.001 0.000 0.302 240 G C -1.197 173.623 174.900 -0.134 0.000 1.370 240 G CA 0.297 45.301 45.100 -0.160 0.000 0.918 240 G HN 0.954 nan 8.290 nan 0.000 0.610 241 E N -0.909 119.229 120.200 -0.103 0.000 2.312 241 E HA 0.766 5.115 4.350 -0.001 0.000 0.267 241 E C -1.021 175.527 176.600 -0.086 0.000 0.894 241 E CA -0.810 55.532 56.400 -0.096 0.000 0.773 241 E CB 2.321 31.976 29.700 -0.077 0.000 1.241 241 E HN 0.560 nan 8.360 nan 0.000 0.432 242 S N 0.624 116.267 115.700 -0.094 0.000 2.558 242 S HA 0.413 4.883 4.470 -0.001 0.000 0.277 242 S C -2.081 172.463 174.600 -0.093 0.000 1.143 242 S CA -0.575 57.578 58.200 -0.077 0.000 0.865 242 S CB 1.367 64.531 63.200 -0.061 0.000 1.102 242 S HN 0.598 nan 8.310 nan 0.000 0.454 243 C N 5.445 124.702 119.300 -0.072 0.000 2.701 243 C HA 0.787 5.247 4.460 -0.001 0.000 0.336 243 C C -1.105 173.854 174.990 -0.052 0.000 1.123 243 C CA -0.700 58.271 59.018 -0.078 0.000 1.326 243 C CB -0.310 27.385 27.740 -0.075 0.000 1.833 243 C HN 0.867 nan 8.230 nan 0.000 0.473 244 I N 3.192 123.734 120.570 -0.045 0.000 2.648 244 I HA 0.721 4.890 4.170 -0.001 0.000 0.304 244 I C -2.578 173.506 176.117 -0.055 0.000 1.009 244 I CA -2.497 58.781 61.300 -0.037 0.000 1.114 244 I CB 1.335 39.335 38.000 -0.001 0.000 1.293 244 I HN 0.327 nan 8.210 nan 0.000 0.449 245 P HA 0.165 nan 4.420 nan 0.000 0.267 245 P C -2.498 174.753 177.300 -0.080 0.000 1.201 245 P CA -0.470 62.587 63.100 -0.071 0.000 0.775 245 P CB -0.379 31.289 31.700 -0.053 0.000 0.854 246 P HA 0.042 nan 4.420 nan 0.000 0.267 246 P C -0.401 176.890 177.300 -0.015 0.000 1.200 246 P CA 0.368 63.410 63.100 -0.097 0.000 0.772 246 P CB 0.250 31.929 31.700 -0.035 0.000 0.855 247 A N 4.743 127.581 122.820 0.029 0.000 2.406 247 A HA 0.403 4.723 4.320 -0.001 0.000 0.243 247 A C -1.984 175.538 177.584 -0.104 0.000 1.082 247 A CA -0.913 51.130 52.037 0.009 0.000 0.786 247 A CB -1.359 17.690 19.000 0.082 0.000 1.029 247 A HN 0.427 nan 8.150 nan 0.000 0.495 248 P HA 0.290 nan 4.420 nan 0.000 0.271 248 P C -0.564 176.328 177.300 -0.680 0.000 1.216 248 P CA -0.231 62.672 63.100 -0.328 0.000 0.776 248 P CB 0.668 32.221 31.700 -0.245 0.000 0.881 249 V N 1.154 120.808 119.914 -0.433 0.000 2.389 249 V HA 0.241 4.360 4.120 -0.001 0.000 0.264 249 V C 0.430 176.310 176.094 -0.357 0.000 1.049 249 V CA -0.146 61.922 62.300 -0.387 0.000 0.932 249 V CB -1.009 30.727 31.823 -0.145 0.000 1.011 249 V HN 0.270 nan 8.190 nan 0.000 0.475 250 F N 4.329 124.300 119.950 0.036 0.000 2.257 250 F HA 0.598 5.124 4.527 -0.001 0.000 0.233 250 F C 2.005 177.816 175.800 0.018 0.000 1.129 250 F CA 1.112 59.128 58.000 0.026 0.000 1.052 250 F CB -1.025 37.991 39.000 0.026 0.000 1.702 250 F HN 0.628 nan 8.300 nan 0.000 0.646 251 G N -0.210 108.753 108.800 0.272 0.000 2.992 251 G HA2 0.019 3.978 3.960 -0.001 0.000 0.195 251 G HA3 0.019 3.978 3.960 -0.001 0.000 0.195 251 G C 0.643 175.603 174.900 0.099 0.000 2.032 251 G CA 0.199 45.379 45.100 0.133 0.000 0.831 251 G HN 0.472 nan 8.290 nan 0.000 0.647 252 N N 0.148 118.894 118.700 0.076 0.000 2.494 252 N HA 0.060 4.800 4.740 -0.001 0.000 0.182 252 N C 0.837 176.386 175.510 0.066 0.000 1.076 252 N CA 0.016 53.098 53.050 0.053 0.000 0.908 252 N CB -0.290 38.215 38.487 0.030 0.000 0.967 252 N HN 0.250 nan 8.380 nan 0.000 0.449 253 L N 1.228 122.519 121.223 0.112 0.000 2.455 253 L HA 0.207 4.547 4.340 -0.001 0.000 0.272 253 L C -1.808 175.132 176.870 0.117 0.000 1.174 253 L CA -1.432 53.491 54.840 0.137 0.000 0.869 253 L CB 0.046 42.259 42.059 0.256 0.000 1.130 253 L HN 0.033 nan 8.230 nan 0.000 0.474 254 P HA 0.102 nan 4.420 nan 0.000 0.274 254 P C -0.733 176.605 177.300 0.065 0.000 1.231 254 P CA -0.472 62.664 63.100 0.060 0.000 0.790 254 P CB 0.607 32.337 31.700 0.050 0.000 0.951 255 E N 2.208 122.424 120.200 0.027 0.000 2.229 255 E HA 0.354 4.703 4.350 -0.001 0.000 0.283 255 E C -1.148 175.462 176.600 0.017 0.000 1.030 255 E CA -0.382 56.035 56.400 0.027 0.000 0.836 255 E CB 0.189 29.888 29.700 -0.003 0.000 1.068 255 E HN 0.336 nan 8.360 nan 0.000 0.401 256 L N 4.288 125.549 121.223 0.063 0.000 2.370 256 L HA 0.515 4.854 4.340 -0.001 0.000 0.266 256 L C -0.801 176.101 176.870 0.052 0.000 1.002 256 L CA -1.041 53.787 54.840 -0.020 0.000 0.818 256 L CB 1.198 43.199 42.059 -0.096 0.000 1.325 256 L HN 0.541 nan 8.230 nan 0.000 0.418 257 F N 0.761 120.537 119.950 -0.290 0.000 2.440 257 F HA 0.575 5.101 4.527 -0.001 0.000 0.328 257 F C 0.395 176.007 175.800 -0.314 0.000 1.070 257 F CA -0.766 57.136 58.000 -0.163 0.000 1.011 257 F CB 1.276 40.262 39.000 -0.023 0.000 1.226 257 F HN 0.319 nan 8.300 nan 0.000 0.491 258 H N 2.163 121.460 119.070 0.378 0.000 2.851 258 H HA 0.619 5.175 4.556 -0.001 0.000 0.372 258 H C -1.158 174.263 175.328 0.155 0.000 1.158 258 H CA -0.683 55.508 56.048 0.237 0.000 1.159 258 H CB 3.159 33.001 29.762 0.134 0.000 1.757 258 H HN 0.588 nan 8.280 nan 0.000 0.546 259 I N 1.318 122.021 120.570 0.223 0.000 2.752 259 I HA 0.206 4.376 4.170 -0.001 0.000 0.295 259 I C -1.502 174.663 176.117 0.080 0.000 1.219 259 I CA -0.386 60.928 61.300 0.023 0.000 1.030 259 I CB 2.533 40.517 38.000 -0.027 0.000 1.259 259 I HN 0.490 nan 8.210 nan 0.000 0.423 260 Q N 7.546 127.368 119.800 0.036 0.000 2.337 260 Q HA 0.600 4.939 4.340 -0.001 0.000 0.270 260 Q C -1.438 174.633 176.000 0.119 0.000 1.043 260 Q CA -0.711 55.180 55.803 0.147 0.000 0.794 260 Q CB 3.145 31.927 28.738 0.073 0.000 1.281 260 Q HN 0.558 nan 8.270 nan 0.000 0.446 261 I N 1.467 122.153 120.570 0.193 0.000 2.447 261 I HA 0.637 4.807 4.170 -0.001 0.000 0.287 261 I C 0.009 176.214 176.117 0.147 0.000 1.023 261 I CA -0.618 60.732 61.300 0.082 0.000 1.083 261 I CB 2.028 40.048 38.000 0.034 0.000 1.245 261 I HN 0.659 nan 8.210 nan 0.000 0.434 262 G N 4.932 113.765 108.800 0.055 0.000 2.694 262 G HA2 0.803 4.762 3.960 -0.001 0.000 0.290 262 G HA3 0.803 4.762 3.960 -0.001 0.000 0.290 262 G C -1.669 173.120 174.900 -0.185 0.000 1.386 262 G CA -0.389 44.797 45.100 0.143 0.000 0.872 262 G HN 0.298 nan 8.290 nan 0.000 0.475 263 F N -0.777 119.296 119.950 0.205 0.000 2.620 263 F HA 0.484 5.011 4.527 -0.001 0.000 0.320 263 F C 0.417 176.099 175.800 -0.197 0.000 1.069 263 F CA -0.842 57.188 58.000 0.051 0.000 0.953 263 F CB 2.205 41.215 39.000 0.016 0.000 1.322 263 F HN 0.556 nan 8.300 nan 0.000 0.479 264 E N 0.797 120.620 120.200 -0.628 0.000 2.465 264 E HA 0.344 4.694 4.350 -0.001 0.000 0.260 264 E C 0.224 176.674 176.600 -0.249 0.000 0.980 264 E CA 0.209 56.148 56.400 -0.768 0.000 0.927 264 E CB 0.530 29.550 29.700 -1.133 0.000 0.934 264 E HN 0.758 nan 8.360 nan 0.000 0.459 265 G N 3.940 112.696 108.800 -0.073 0.000 2.773 265 G HA2 0.477 4.436 3.960 -0.001 0.000 0.186 265 G HA3 0.477 4.436 3.960 -0.001 0.000 0.186 265 G C -0.624 174.209 174.900 -0.111 0.000 1.411 265 G CA -0.711 44.356 45.100 -0.056 0.000 1.054 265 G HN 0.514 nan 8.290 nan 0.000 0.579 266 L N 0.428 121.582 121.223 -0.115 0.000 2.319 266 L HA 0.421 4.760 4.340 -0.001 0.000 0.267 266 L C -2.436 174.423 176.870 -0.017 0.000 1.011 266 L CA -1.954 52.792 54.840 -0.156 0.000 0.818 266 L CB 2.505 44.346 42.059 -0.362 0.000 1.316 266 L HN 0.210 nan 8.230 nan 0.000 0.432 267 P HA 0.045 nan 4.420 nan 0.000 0.271 267 P C 0.913 178.252 177.300 0.065 0.000 1.218 267 P CA -0.452 62.708 63.100 0.101 0.000 0.780 267 P CB 0.465 32.246 31.700 0.135 0.000 0.901 268 I N 0.781 121.385 120.570 0.056 0.000 2.657 268 I HA -0.170 3.999 4.170 -0.001 0.000 0.261 268 I C 0.336 176.447 176.117 -0.010 0.000 1.212 268 I CA 1.895 63.199 61.300 0.007 0.000 1.453 268 I CB -1.416 36.600 38.000 0.026 0.000 1.092 268 I HN 0.230 nan 8.210 nan 0.000 0.452 269 D N -0.840 119.578 120.400 0.030 0.000 2.402 269 D HA 0.004 4.643 4.640 -0.001 0.000 0.216 269 D C 1.021 177.285 176.300 -0.061 0.000 1.128 269 D CA -0.338 53.622 54.000 -0.066 0.000 0.833 269 D CB -0.846 39.838 40.800 -0.194 0.000 0.971 269 D HN 0.397 nan 8.370 nan 0.000 0.503 270 H N 1.601 120.611 119.070 -0.099 0.000 2.815 270 H HA 0.078 4.634 4.556 -0.001 0.000 0.350 270 H C -1.535 173.730 175.328 -0.105 0.000 1.080 270 H CA -0.970 55.025 56.048 -0.088 0.000 1.433 270 H CB 1.568 31.282 29.762 -0.079 0.000 1.432 270 H HN -0.203 nan 8.280 nan 0.000 0.592 271 P HA -0.121 nan 4.420 nan 0.000 0.217 271 P C 0.369 177.746 177.300 0.129 0.000 1.148 271 P CA 1.329 64.389 63.100 -0.067 0.000 0.828 271 P CB 0.346 31.934 31.700 -0.186 0.000 0.783 272 D N -1.694 118.939 120.400 0.389 0.000 2.342 272 D HA 0.048 4.688 4.640 -0.001 0.000 0.221 272 D C 1.659 177.956 176.300 -0.006 0.000 1.101 272 D CA -0.171 53.912 54.000 0.138 0.000 0.837 272 D CB -0.236 40.593 40.800 0.049 0.000 0.938 272 D HN 0.064 nan 8.370 nan 0.000 0.508 273 I N 0.550 121.094 120.570 -0.043 0.000 2.208 273 I HA -0.297 3.873 4.170 -0.001 0.000 0.245 273 I C 1.599 177.589 176.117 -0.213 0.000 1.097 273 I CA 1.437 62.620 61.300 -0.195 0.000 1.363 273 I CB -0.363 37.461 38.000 -0.293 0.000 1.051 273 I HN 0.024 nan 8.210 nan 0.000 0.413 274 Y N 0.841 121.141 120.300 0.001 0.000 2.200 274 Y HA -0.127 4.423 4.550 -0.000 0.000 0.290 274 Y C 2.612 178.501 175.900 -0.018 0.000 1.137 274 Y CA 1.286 59.383 58.100 -0.005 0.000 1.163 274 Y CB -1.132 37.326 38.460 -0.004 0.000 0.988 274 Y HN 0.181 nan 8.280 nan 0.000 0.518 275 A N -0.060 122.824 122.820 0.106 0.000 1.883 275 A HA -0.204 4.115 4.320 -0.001 0.000 0.217 275 A C 2.218 179.777 177.584 -0.042 0.000 1.186 275 A CA 1.805 53.856 52.037 0.022 0.000 0.624 275 A CB -1.147 17.841 19.000 -0.019 0.000 0.822 275 A HN 0.402 nan 8.150 nan 0.000 0.444 276 L N -0.331 120.828 121.223 -0.108 0.000 2.083 276 L HA -0.070 4.269 4.340 -0.001 0.000 0.209 276 L C 2.672 179.537 176.870 -0.009 0.000 1.083 276 L CA 2.122 56.846 54.840 -0.193 0.000 0.752 276 L CB -0.695 41.203 42.059 -0.268 0.000 0.899 276 L HN 0.357 nan 8.230 nan 0.000 0.433 277 A N -2.017 120.825 122.820 0.036 0.000 1.969 277 A HA -0.155 4.164 4.320 -0.001 0.000 0.218 277 A C 2.236 179.883 177.584 0.104 0.000 1.169 277 A CA 1.999 54.092 52.037 0.093 0.000 0.635 277 A CB -0.983 18.062 19.000 0.076 0.000 0.810 277 A HN 0.487 nan 8.150 nan 0.000 0.445 278 T N 0.142 114.747 114.554 0.084 0.000 2.777 278 T HA -0.112 4.237 4.350 -0.001 0.000 0.266 278 T C 1.825 176.575 174.700 0.083 0.000 1.040 278 T CA 1.421 63.566 62.100 0.076 0.000 1.141 278 T CB -0.340 68.564 68.868 0.059 0.000 0.868 278 T HN 0.335 nan 8.240 nan 0.000 0.444 279 L N 1.526 122.792 121.223 0.070 0.000 2.042 279 L HA -0.083 4.256 4.340 -0.001 0.000 0.210 279 L C 2.515 179.524 176.870 0.231 0.000 1.076 279 L CA 1.799 56.703 54.840 0.105 0.000 0.749 279 L CB -0.849 41.198 42.059 -0.021 0.000 0.893 279 L HN 0.134 nan 8.230 nan 0.000 0.432 280 Q N -0.792 119.192 119.800 0.308 0.000 2.084 280 Q HA -0.191 4.148 4.340 -0.001 0.000 0.202 280 Q C 1.977 178.040 176.000 0.106 0.000 0.978 280 Q CA 2.532 58.474 55.803 0.231 0.000 0.844 280 Q CB -0.296 28.550 28.738 0.181 0.000 0.898 280 Q HN 0.607 nan 8.270 nan 0.000 0.426 281 T N 2.003 116.617 114.554 0.100 0.000 2.821 281 T HA -0.095 4.255 4.350 -0.001 0.000 0.267 281 T C 1.915 176.663 174.700 0.079 0.000 1.046 281 T CA 1.053 63.199 62.100 0.077 0.000 1.139 281 T CB -0.252 68.660 68.868 0.073 0.000 0.871 281 T HN 0.292 nan 8.240 nan 0.000 0.454 282 L N 0.367 121.641 121.223 0.085 0.000 2.083 282 L HA -0.009 4.330 4.340 -0.001 0.000 0.209 282 L C 2.158 179.067 176.870 0.065 0.000 1.083 282 L CA 1.275 56.160 54.840 0.075 0.000 0.752 282 L CB -0.230 41.874 42.059 0.075 0.000 0.899 282 L HN 0.259 nan 8.230 nan 0.000 0.433 283 L N -0.885 120.385 121.223 0.078 0.000 2.044 283 L HA 0.030 4.369 4.340 -0.001 0.000 0.205 283 L C 1.939 178.820 176.870 0.019 0.000 1.075 283 L CA 0.795 55.663 54.840 0.046 0.000 0.747 283 L CB -1.138 40.966 42.059 0.075 0.000 0.903 283 L HN 0.548 nan 8.230 nan 0.000 0.435 284 G N -0.348 108.471 108.800 0.031 0.000 2.660 284 G HA2 -0.141 3.819 3.960 -0.001 0.000 0.321 284 G HA3 -0.141 3.819 3.960 -0.001 0.000 0.321 284 G C 0.614 175.501 174.900 -0.022 0.000 1.246 284 G CA 0.341 45.464 45.100 0.037 0.000 1.000 284 G HN 1.117 nan 8.290 nan 0.000 0.550 285 G N -2.550 106.221 108.800 -0.048 0.000 2.526 285 G HA2 0.566 4.526 3.960 -0.001 0.000 0.250 285 G HA3 0.566 4.526 3.960 -0.001 0.000 0.250 285 G C 0.783 175.513 174.900 -0.284 0.000 1.289 285 G CA 0.635 45.533 45.100 -0.336 0.000 0.947 285 G HN 3.105 nan 8.290 nan 0.000 0.517 286 G N -2.080 106.513 108.800 -0.345 0.000 2.373 286 G HA2 0.687 4.647 3.960 -0.001 0.000 0.250 286 G HA3 0.687 4.647 3.960 -0.001 0.000 0.250 286 G C 0.245 175.104 174.900 -0.067 0.000 1.304 286 G CA 0.802 45.846 45.100 -0.094 0.000 0.948 286 G HN 2.343 nan 8.290 nan 0.000 0.474 287 G N -0.631 108.226 108.800 0.094 0.000 2.400 287 G HA2 0.490 4.450 3.960 -0.001 0.000 0.301 287 G HA3 0.490 4.450 3.960 -0.001 0.000 0.301 287 G C 0.992 176.015 174.900 0.205 0.000 1.154 287 G CA 1.012 46.196 45.100 0.141 0.000 0.852 287 G HN 1.140 nan 8.290 nan 0.000 0.511 288 S N 0.633 116.446 115.700 0.188 0.000 2.493 288 S HA -0.121 4.348 4.470 -0.001 0.000 0.243 288 S C 1.550 176.313 174.600 0.270 0.000 0.991 288 S CA 0.832 59.164 58.200 0.220 0.000 0.957 288 S CB -0.326 62.978 63.200 0.173 0.000 0.756 288 S HN 0.545 nan 8.310 nan 0.000 0.521 289 F N 2.711 122.732 119.950 0.117 0.000 2.164 289 F HA 0.154 4.681 4.527 -0.000 0.000 0.287 289 F C 1.158 177.006 175.800 0.081 0.000 1.086 289 F CA 1.202 59.253 58.000 0.084 0.000 1.249 289 F CB -0.711 38.329 39.000 0.066 0.000 1.059 289 F HN 0.204 nan 8.300 nan 0.000 0.490 290 S N 0.566 116.265 115.700 -0.001 0.000 3.305 290 S HA -0.100 4.370 4.470 -0.001 0.000 0.392 290 S C -0.252 174.101 174.600 -0.413 0.000 0.833 290 S CA -0.122 58.012 58.200 -0.110 0.000 1.355 290 S CB -2.351 60.833 63.200 -0.028 0.000 1.105 290 S HN 1.044 nan 8.310 nan 0.000 0.614 291 A N 3.223 125.813 122.820 -0.384 0.000 2.309 291 A HA 0.934 5.253 4.320 -0.001 0.000 0.298 291 A C 1.084 178.586 177.584 -0.137 0.000 1.165 291 A CA 0.101 51.926 52.037 -0.353 0.000 0.821 291 A CB 0.800 19.741 19.000 -0.098 0.000 1.102 291 A HN 2.740 nan 8.150 nan 0.000 0.500 292 G N 0.174 108.898 108.800 -0.127 0.000 2.317 292 G HA2 0.530 4.490 3.960 -0.001 0.000 0.445 292 G HA3 0.530 4.490 3.960 -0.001 0.000 0.445 292 G C -0.088 174.765 174.900 -0.078 0.000 1.486 292 G CA -0.139 44.919 45.100 -0.069 0.000 0.991 292 G HN 1.529 nan 8.290 nan 0.000 0.660 293 G N -0.133 108.639 108.800 -0.047 0.000 2.563 293 G HA2 0.715 4.675 3.960 -0.001 0.000 0.283 293 G HA3 0.715 4.675 3.960 -0.001 0.000 0.283 293 G C -1.996 172.882 174.900 -0.037 0.000 1.309 293 G CA -0.795 44.281 45.100 -0.041 0.000 1.022 293 G HN 0.654 nan 8.290 nan 0.000 0.501 294 P HA 0.195 nan 4.420 nan 0.000 0.267 294 P C 0.895 178.199 177.300 0.007 0.000 1.195 294 P CA 1.632 64.733 63.100 0.001 0.000 0.773 294 P CB 0.627 32.338 31.700 0.017 0.000 0.837 295 G N 1.646 110.461 108.800 0.025 0.000 2.213 295 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.226 295 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.226 295 G C 0.928 175.842 174.900 0.022 0.000 0.992 295 G CA 0.401 45.518 45.100 0.028 0.000 0.632 295 G HN 0.652 nan 8.290 nan 0.000 0.511 296 K N 0.709 121.107 120.400 -0.004 0.000 2.362 296 K HA 0.376 4.696 4.320 -0.001 0.000 0.200 296 K C 1.508 178.113 176.600 0.010 0.000 1.046 296 K CA 1.044 57.325 56.287 -0.010 0.000 0.952 296 K CB -0.081 32.385 32.500 -0.057 0.000 0.753 296 K HN 1.725 nan 8.250 nan 0.000 0.466 297 G N 2.501 111.306 108.800 0.009 0.000 2.392 297 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.215 297 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.215 297 G C 0.316 175.200 174.900 -0.026 0.000 1.097 297 G CA 0.200 45.333 45.100 0.056 0.000 0.840 297 G HN 0.419 nan 8.290 nan 0.000 0.492 298 M N -2.123 117.334 119.600 -0.237 0.000 2.556 298 M HA 0.382 4.861 4.480 -0.001 0.000 0.245 298 M C 1.113 177.135 176.300 -0.464 0.000 1.128 298 M CA 0.688 55.618 55.300 -0.617 0.000 1.069 298 M CB -0.086 32.069 32.600 -0.741 0.000 1.469 298 M HN 0.176 nan 8.290 nan 0.000 0.494 299 Y N 1.973 122.255 120.300 -0.031 0.000 2.683 299 Y HA 0.317 4.867 4.550 -0.000 0.000 0.297 299 Y C 0.971 176.894 175.900 0.040 0.000 1.147 299 Y CA -0.775 57.333 58.100 0.012 0.000 1.274 299 Y CB -0.070 38.390 38.460 -0.001 0.000 1.143 299 Y HN 0.284 nan 8.280 nan 0.000 0.527 300 S N -0.986 114.815 115.700 0.167 0.000 2.610 300 S HA 0.305 4.775 4.470 -0.001 0.000 0.273 300 S C 1.251 175.876 174.600 0.041 0.000 1.274 300 S CA -0.873 57.401 58.200 0.123 0.000 1.023 300 S CB 1.621 64.912 63.200 0.152 0.000 0.962 300 S HN 0.411 nan 8.310 nan 0.000 0.523 301 R N 0.497 120.954 120.500 -0.073 0.000 2.103 301 R HA -0.070 4.269 4.340 -0.001 0.000 0.242 301 R C 1.879 178.045 176.300 -0.223 0.000 1.142 301 R CA 1.657 57.572 56.100 -0.309 0.000 0.960 301 R CB -0.843 29.256 30.300 -0.336 0.000 0.858 301 R HN 0.682 nan 8.270 nan 0.000 0.439 302 L N -0.734 120.428 121.223 -0.102 0.000 2.191 302 L HA -0.200 4.140 4.340 -0.001 0.000 0.212 302 L C 2.083 178.885 176.870 -0.114 0.000 1.103 302 L CA 1.159 55.939 54.840 -0.101 0.000 0.769 302 L CB -0.407 41.572 42.059 -0.134 0.000 0.908 302 L HN 0.177 nan 8.230 nan 0.000 0.438 303 Y N 0.269 120.547 120.300 -0.037 0.000 2.153 303 Y HA -0.192 4.358 4.550 -0.001 0.000 0.289 303 Y C 2.866 178.755 175.900 -0.019 0.000 1.127 303 Y CA 1.748 59.827 58.100 -0.035 0.000 1.131 303 Y CB -0.692 37.724 38.460 -0.074 0.000 0.995 303 Y HN 0.045 nan 8.280 nan 0.000 0.505 304 T N -0.920 113.729 114.554 0.158 0.000 2.674 304 T HA -0.194 4.156 4.350 -0.001 0.000 0.265 304 T C 1.320 176.192 174.700 0.288 0.000 1.039 304 T CA 2.052 64.257 62.100 0.174 0.000 1.150 304 T CB -0.371 68.600 68.868 0.171 0.000 0.864 304 T HN 0.336 nan 8.240 nan 0.000 0.427 305 H N -0.431 118.672 119.070 0.054 0.000 2.551 305 H HA 0.346 4.901 4.556 -0.001 0.000 0.266 305 H C 1.732 177.115 175.328 0.092 0.000 0.964 305 H CA -0.011 56.069 56.048 0.053 0.000 1.180 305 H CB -0.070 29.734 29.762 0.070 0.000 1.408 305 H HN 0.241 nan 8.280 nan 0.000 0.563 306 V N -0.770 119.261 119.914 0.195 0.000 3.449 306 V HA -0.027 4.093 4.120 -0.001 0.000 0.208 306 V C 2.106 178.272 176.094 0.121 0.000 1.269 306 V CA -0.055 62.378 62.300 0.221 0.000 1.301 306 V CB -0.140 31.744 31.823 0.102 0.000 1.306 306 V HN 0.091 nan 8.190 nan 0.000 0.531 307 L N 1.556 122.793 121.223 0.024 0.000 2.013 307 L HA -0.154 4.186 4.340 -0.001 0.000 0.212 307 L C 2.224 179.117 176.870 0.038 0.000 1.073 307 L CA 2.090 56.939 54.840 0.015 0.000 0.753 307 L CB -1.654 40.397 42.059 -0.014 0.000 0.890 307 L HN 0.448 nan 8.230 nan 0.000 0.432 308 N N -0.781 117.952 118.700 0.054 0.000 2.331 308 N HA -0.129 4.610 4.740 -0.001 0.000 0.180 308 N C 1.805 177.246 175.510 -0.116 0.000 1.019 308 N CA 0.638 53.694 53.050 0.011 0.000 0.881 308 N CB 0.005 38.509 38.487 0.027 0.000 0.972 308 N HN 0.411 nan 8.380 nan 0.000 0.435 309 Q N -0.291 119.377 119.800 -0.220 0.000 2.165 309 Q HA 0.068 4.407 4.340 -0.001 0.000 0.197 309 Q C -0.058 175.425 176.000 -0.861 0.000 0.952 309 Q CA 0.887 56.373 55.803 -0.527 0.000 0.848 309 Q CB -0.006 28.317 28.738 -0.693 0.000 0.931 309 Q HN 0.430 nan 8.270 nan 0.000 0.470 310 Y N 0.165 120.129 120.300 -0.559 0.000 2.328 310 Y HA 0.195 4.745 4.550 -0.001 0.000 0.336 310 Y C 0.331 175.702 175.900 -0.883 0.000 0.960 310 Y CA -1.039 56.425 58.100 -1.061 0.000 1.134 310 Y CB 0.726 38.410 38.460 -1.294 0.000 1.166 310 Y HN 0.036 nan 8.280 nan 0.000 0.464 311 Y N -0.566 119.524 120.300 -0.349 0.000 2.449 311 Y HA 0.106 4.656 4.550 -0.001 0.000 0.254 311 Y C 1.264 177.110 175.900 -0.089 0.000 1.140 311 Y CA -0.886 57.123 58.100 -0.152 0.000 1.272 311 Y CB -0.354 38.077 38.460 -0.048 0.000 1.114 311 Y HN 0.538 nan 8.280 nan 0.000 0.525 312 F N -0.203 119.927 119.950 0.300 0.000 2.722 312 F HA 0.191 4.718 4.527 -0.000 0.000 0.298 312 F C -0.000 175.856 175.800 0.094 0.000 1.175 312 F CA -0.938 57.166 58.000 0.174 0.000 1.462 312 F CB -1.220 37.843 39.000 0.104 0.000 1.111 312 F HN -0.171 nan 8.300 nan 0.000 0.592 313 V N 2.487 122.421 119.914 0.033 0.000 2.333 313 V HA 0.178 4.298 4.120 -0.001 0.000 0.274 313 V C 0.830 176.967 176.094 0.073 0.000 1.028 313 V CA -0.372 61.963 62.300 0.059 0.000 0.851 313 V CB 1.105 32.887 31.823 -0.067 0.000 1.000 313 V HN 0.349 nan 8.190 nan 0.000 0.456 314 E N 4.167 124.428 120.200 0.101 0.000 2.452 314 E HA 0.074 4.424 4.350 -0.001 0.000 0.197 314 E C 0.442 177.102 176.600 0.100 0.000 1.022 314 E CA 0.312 56.777 56.400 0.108 0.000 0.890 314 E CB 0.316 30.083 29.700 0.112 0.000 0.918 314 E HN 0.725 nan 8.360 nan 0.000 0.496 315 N N -1.063 117.686 118.700 0.082 0.000 2.516 315 N HA 0.330 5.070 4.740 -0.001 0.000 0.268 315 N C -2.333 173.197 175.510 0.034 0.000 1.096 315 N CA -0.782 52.305 53.050 0.062 0.000 0.954 315 N CB 1.811 40.364 38.487 0.110 0.000 1.676 315 N HN 0.132 nan 8.380 nan 0.000 0.490 316 C N 4.034 123.313 119.300 -0.035 0.000 2.705 316 C HA 0.732 5.192 4.460 -0.001 0.000 0.369 316 C C -1.421 173.515 174.990 -0.090 0.000 1.069 316 C CA -0.220 58.771 59.018 -0.045 0.000 1.260 316 C CB 0.079 27.777 27.740 -0.071 0.000 1.764 316 C HN 0.579 nan 8.230 nan 0.000 0.469 317 V N 5.363 125.260 119.914 -0.027 0.000 3.087 317 V HA 0.916 5.036 4.120 -0.001 0.000 0.306 317 V C -0.151 175.915 176.094 -0.046 0.000 1.187 317 V CA 0.109 62.385 62.300 -0.041 0.000 0.999 317 V CB 2.270 34.093 31.823 -0.001 0.000 1.049 317 V HN 1.313 nan 8.190 nan 0.000 0.431 318 A N 4.917 127.672 122.820 -0.108 0.000 2.301 318 A HA 0.852 5.172 4.320 -0.001 0.000 0.298 318 A C -0.773 176.647 177.584 -0.273 0.000 1.185 318 A CA -0.284 51.588 52.037 -0.275 0.000 0.830 318 A CB 0.310 19.170 19.000 -0.233 0.000 1.112 318 A HN 1.357 nan 8.150 nan 0.000 0.508 319 F N 0.386 120.103 119.950 -0.389 0.000 2.522 319 F HA 0.680 5.206 4.527 -0.001 0.000 0.324 319 F C -0.316 175.086 175.800 -0.663 0.000 1.077 319 F CA -1.570 56.163 58.000 -0.445 0.000 0.944 319 F CB 1.748 40.547 39.000 -0.335 0.000 1.175 319 F HN 0.521 nan 8.300 nan 0.000 0.468 320 N N 1.360 119.890 118.700 -0.283 0.000 2.675 320 N HA 0.135 4.875 4.740 -0.001 0.000 0.254 320 N C -1.608 173.805 175.510 -0.163 0.000 1.224 320 N CA -0.536 52.408 53.050 -0.176 0.000 0.777 320 N CB 0.292 38.760 38.487 -0.031 0.000 1.256 320 N HN 0.715 nan 8.380 nan 0.000 0.531 321 H N 1.215 120.344 119.070 0.098 0.000 2.864 321 H HA 0.122 4.677 4.556 -0.001 0.000 0.281 321 H C -0.469 174.734 175.328 -0.209 0.000 1.093 321 H CA 0.128 56.135 56.048 -0.068 0.000 1.453 321 H CB 1.405 31.251 29.762 0.138 0.000 1.462 321 H HN 0.241 nan 8.280 nan 0.000 0.480 322 S N 4.402 119.907 115.700 -0.326 0.000 2.552 322 S HA 0.483 4.953 4.470 -0.001 0.000 0.314 322 S C -0.994 173.341 174.600 -0.442 0.000 1.099 322 S CA -0.527 57.526 58.200 -0.245 0.000 1.070 322 S CB 0.280 63.416 63.200 -0.107 0.000 0.998 322 S HN 0.396 nan 8.310 nan 0.000 0.474 323 Y N 1.261 121.621 120.300 0.100 0.000 2.772 323 Y HA 0.365 4.915 4.550 -0.000 0.000 0.324 323 Y C 2.051 177.988 175.900 0.062 0.000 1.169 323 Y CA -0.391 57.748 58.100 0.064 0.000 1.198 323 Y CB 0.303 38.783 38.460 0.033 0.000 1.402 323 Y HN 0.653 nan 8.280 nan 0.000 0.577 324 S N -0.129 115.719 115.700 0.246 0.000 2.370 324 S HA -0.196 4.274 4.470 -0.001 0.000 0.226 324 S C 0.711 175.404 174.600 0.156 0.000 1.033 324 S CA 1.997 60.299 58.200 0.171 0.000 1.011 324 S CB -0.441 62.844 63.200 0.142 0.000 0.852 324 S HN 0.815 nan 8.310 nan 0.000 0.457 325 D N -0.654 119.836 120.400 0.149 0.000 2.527 325 D HA 0.462 5.102 4.640 -0.001 0.000 0.224 325 D C 0.271 176.663 176.300 0.152 0.000 1.217 325 D CA -0.022 54.056 54.000 0.130 0.000 0.819 325 D CB 0.367 41.225 40.800 0.098 0.000 1.061 325 D HN 0.353 nan 8.370 nan 0.000 0.515 326 S N -1.977 113.843 115.700 0.201 0.000 2.660 326 S HA 0.677 5.147 4.470 -0.001 0.000 0.264 326 S C -1.365 173.435 174.600 0.333 0.000 1.131 326 S CA -0.201 58.148 58.200 0.248 0.000 0.846 326 S CB 1.028 64.431 63.200 0.338 0.000 1.151 326 S HN 0.592 nan 8.310 nan 0.000 0.486 327 G N 0.175 109.186 108.800 0.351 0.000 2.550 327 G HA2 0.620 4.579 3.960 -0.001 0.000 0.293 327 G HA3 0.620 4.579 3.960 -0.001 0.000 0.293 327 G C -2.208 172.897 174.900 0.343 0.000 1.402 327 G CA -0.526 44.800 45.100 0.377 0.000 0.784 327 G HN 0.806 nan 8.290 nan 0.000 0.482 328 I N 0.208 121.003 120.570 0.375 0.000 2.478 328 I HA 0.479 4.649 4.170 -0.001 0.000 0.287 328 I C -1.463 174.926 176.117 0.452 0.000 1.042 328 I CA -0.547 60.972 61.300 0.366 0.000 1.067 328 I CB 2.226 40.430 38.000 0.339 0.000 1.233 328 I HN 0.403 nan 8.210 nan 0.000 0.431 329 F N 4.881 124.940 119.950 0.181 0.000 2.508 329 F HA 0.906 5.432 4.527 -0.001 0.000 0.325 329 F C 0.276 176.018 175.800 -0.098 0.000 1.090 329 F CA 0.006 58.016 58.000 0.016 0.000 0.945 329 F CB 1.938 40.853 39.000 -0.140 0.000 1.156 329 F HN 0.559 nan 8.300 nan 0.000 0.463 330 G N 4.596 112.767 108.800 -1.048 0.000 2.364 330 G HA2 0.403 4.362 3.960 -0.001 0.000 0.286 330 G HA3 0.403 4.362 3.960 -0.001 0.000 0.286 330 G C -2.078 172.012 174.900 -1.349 0.000 1.241 330 G CA -0.779 43.807 45.100 -0.856 0.000 0.887 330 G HN 0.665 nan 8.290 nan 0.000 0.484 331 I N 0.456 120.607 120.570 -0.697 0.000 2.647 331 I HA 0.577 4.747 4.170 -0.001 0.000 0.295 331 I C -0.307 175.861 176.117 0.085 0.000 1.078 331 I CA -0.850 60.256 61.300 -0.323 0.000 1.048 331 I CB 2.356 40.287 38.000 -0.115 0.000 1.239 331 I HN 0.458 nan 8.210 nan 0.000 0.421 332 S N 6.058 121.875 115.700 0.195 0.000 2.472 332 S HA 0.731 5.201 4.470 -0.001 0.000 0.303 332 S C -1.211 173.477 174.600 0.146 0.000 1.099 332 S CA -0.530 57.829 58.200 0.264 0.000 1.077 332 S CB 1.139 64.525 63.200 0.311 0.000 1.031 332 S HN 0.454 nan 8.310 nan 0.000 0.487 333 L N 3.776 125.093 121.223 0.157 0.000 2.464 333 L HA 0.641 4.980 4.340 -0.001 0.000 0.266 333 L C -1.212 175.773 176.870 0.192 0.000 0.965 333 L CA -0.137 54.785 54.840 0.138 0.000 0.833 333 L CB 1.820 43.944 42.059 0.109 0.000 1.296 333 L HN 0.702 nan 8.230 nan 0.000 0.405 334 S N 3.714 119.518 115.700 0.173 0.000 2.502 334 S HA 0.860 5.330 4.470 -0.001 0.000 0.304 334 S C -0.504 174.159 174.600 0.104 0.000 1.097 334 S CA -0.489 57.801 58.200 0.151 0.000 1.045 334 S CB 1.414 64.749 63.200 0.224 0.000 1.019 334 S HN 0.869 nan 8.310 nan 0.000 0.481 335 C N 1.841 121.182 119.300 0.068 0.000 3.318 335 C HA 0.669 5.129 4.460 -0.001 0.000 0.322 335 C C -0.849 174.138 174.990 -0.005 0.000 1.398 335 C CA -1.217 57.858 59.018 0.095 0.000 1.339 335 C CB -0.196 27.646 27.740 0.171 0.000 1.668 335 C HN 0.658 nan 8.230 nan 0.000 0.462 336 I N 1.949 122.520 120.570 0.003 0.000 2.692 336 I HA 0.212 4.381 4.170 -0.001 0.000 0.284 336 I C -1.179 174.731 176.117 -0.345 0.000 1.159 336 I CA -2.038 59.190 61.300 -0.119 0.000 1.423 336 I CB 0.078 38.058 38.000 -0.034 0.000 1.380 336 I HN 0.533 nan 8.210 nan 0.000 0.580 337 P HA -0.209 nan 4.420 nan 0.000 0.217 337 P C 1.247 178.153 177.300 -0.657 0.000 1.148 337 P CA 1.414 63.834 63.100 -1.134 0.000 0.834 337 P CB 0.244 31.273 31.700 -1.118 0.000 0.783 338 Q N -0.756 118.798 119.800 -0.411 0.000 2.124 338 Q HA -0.062 4.277 4.340 -0.001 0.000 0.202 338 Q C 2.175 177.957 176.000 -0.363 0.000 0.977 338 Q CA 1.916 57.531 55.803 -0.314 0.000 0.850 338 Q CB -1.377 27.232 28.738 -0.215 0.000 0.901 338 Q HN 0.225 nan 8.270 nan 0.000 0.429 339 A N -0.032 122.539 122.820 -0.415 0.000 2.169 339 A HA 0.270 4.589 4.320 -0.001 0.000 0.212 339 A C 2.117 179.468 177.584 -0.388 0.000 1.153 339 A CA 0.856 52.550 52.037 -0.572 0.000 0.756 339 A CB -0.565 17.956 19.000 -0.798 0.000 0.813 339 A HN 0.306 nan 8.150 nan 0.000 0.471 340 A N 1.399 124.000 122.820 -0.366 0.000 1.929 340 A HA -0.187 4.132 4.320 -0.001 0.000 0.221 340 A C 0.142 177.544 177.584 -0.304 0.000 1.211 340 A CA 2.293 54.093 52.037 -0.396 0.000 0.657 340 A CB -1.855 16.781 19.000 -0.607 0.000 0.827 340 A HN 0.447 nan 8.150 nan 0.000 0.462 341 P HA -0.155 nan 4.420 nan 0.000 0.220 341 P C 1.227 178.465 177.300 -0.103 0.000 1.144 341 P CA 1.475 64.482 63.100 -0.156 0.000 0.800 341 P CB -0.054 31.555 31.700 -0.152 0.000 0.772 342 Q N -1.856 117.853 119.800 -0.152 0.000 2.396 342 Q HA 0.167 4.506 4.340 -0.001 0.000 0.209 342 Q C 2.069 178.032 176.000 -0.062 0.000 0.906 342 Q CA 0.364 56.095 55.803 -0.120 0.000 0.927 342 Q CB -0.263 28.348 28.738 -0.210 0.000 1.069 342 Q HN 0.124 nan 8.270 nan 0.000 0.523 343 A N 0.903 123.722 122.820 -0.002 0.000 1.870 343 A HA -0.246 4.073 4.320 -0.001 0.000 0.219 343 A C 2.243 179.854 177.584 0.046 0.000 1.224 343 A CA 2.103 54.185 52.037 0.075 0.000 0.650 343 A CB -1.152 17.996 19.000 0.246 0.000 0.836 343 A HN 0.203 nan 8.150 nan 0.000 0.454 344 V N -0.057 119.909 119.914 0.088 0.000 2.250 344 V HA -0.357 3.763 4.120 -0.001 0.000 0.250 344 V C 2.588 178.641 176.094 -0.069 0.000 1.060 344 V CA 2.745 65.063 62.300 0.030 0.000 1.030 344 V CB -0.945 30.913 31.823 0.058 0.000 0.643 344 V HN 0.800 nan 8.190 nan 0.000 0.445 345 E N -0.139 120.013 120.200 -0.080 0.000 2.077 345 E HA -0.184 4.166 4.350 -0.001 0.000 0.193 345 E C 2.132 178.598 176.600 -0.222 0.000 0.989 345 E CA 1.578 57.868 56.400 -0.183 0.000 0.800 345 E CB -0.087 29.575 29.700 -0.063 0.000 0.746 345 E HN 0.409 nan 8.360 nan 0.000 0.452 346 V N 1.207 121.031 119.914 -0.150 0.000 2.282 346 V HA -0.311 3.809 4.120 -0.001 0.000 0.249 346 V C 2.352 178.364 176.094 -0.137 0.000 1.057 346 V CA 1.961 64.163 62.300 -0.165 0.000 1.032 346 V CB -0.477 31.204 31.823 -0.236 0.000 0.645 346 V HN 0.363 nan 8.190 nan 0.000 0.447 347 I N 0.325 120.825 120.570 -0.117 0.000 2.202 347 I HA -0.217 3.952 4.170 -0.001 0.000 0.242 347 I C 2.710 178.730 176.117 -0.160 0.000 1.091 347 I CA 1.439 62.681 61.300 -0.096 0.000 1.368 347 I CB -0.670 37.305 38.000 -0.042 0.000 1.058 347 I HN 0.288 nan 8.210 nan 0.000 0.410 348 A N 0.195 122.863 122.820 -0.252 0.000 1.908 348 A HA -0.292 4.028 4.320 -0.001 0.000 0.218 348 A C 2.264 179.576 177.584 -0.455 0.000 1.181 348 A CA 1.794 53.595 52.037 -0.395 0.000 0.627 348 A CB -0.687 17.906 19.000 -0.678 0.000 0.818 348 A HN 0.479 nan 8.150 nan 0.000 0.445 349 Q N -1.117 118.400 119.800 -0.473 0.000 2.084 349 Q HA -0.211 4.129 4.340 -0.001 0.000 0.202 349 Q C 2.367 178.377 176.000 0.017 0.000 0.978 349 Q CA 1.552 57.257 55.803 -0.164 0.000 0.844 349 Q CB -0.158 28.547 28.738 -0.054 0.000 0.898 349 Q HN 0.633 nan 8.270 nan 0.000 0.426 350 Q N -0.052 119.730 119.800 -0.029 0.000 2.084 350 Q HA -0.118 4.221 4.340 -0.001 0.000 0.202 350 Q C 1.973 177.934 176.000 -0.064 0.000 0.978 350 Q CA 1.409 57.218 55.803 0.010 0.000 0.844 350 Q CB -0.276 28.457 28.738 -0.008 0.000 0.898 350 Q HN 0.500 nan 8.270 nan 0.000 0.426 351 M N -0.952 118.510 119.600 -0.229 0.000 2.132 351 M HA -0.164 4.316 4.480 -0.001 0.000 0.263 351 M C 2.104 178.268 176.300 -0.226 0.000 1.065 351 M CA 1.387 56.316 55.300 -0.618 0.000 1.122 351 M CB -0.491 31.501 32.600 -1.013 0.000 1.365 351 M HN 0.129 nan 8.290 nan 0.000 0.411 352 Y N 1.946 122.133 120.300 -0.189 0.000 2.128 352 Y HA -0.240 4.309 4.550 -0.001 0.000 0.284 352 Y C 1.925 177.677 175.900 -0.246 0.000 1.154 352 Y CA 1.743 59.721 58.100 -0.204 0.000 1.149 352 Y CB -0.339 38.129 38.460 0.014 0.000 0.976 352 Y HN 0.250 nan 8.280 nan 0.000 0.505 353 N N -0.205 118.538 118.700 0.073 0.000 2.635 353 N HA -0.120 4.619 4.740 -0.001 0.000 0.191 353 N C 1.548 177.069 175.510 0.018 0.000 1.155 353 N CA 1.456 54.532 53.050 0.043 0.000 0.927 353 N CB -0.655 37.931 38.487 0.165 0.000 0.976 353 N HN 0.645 nan 8.380 nan 0.000 0.448 354 T N -2.979 111.620 114.554 0.075 0.000 3.067 354 T HA 0.037 4.386 4.350 -0.001 0.000 0.257 354 T C 1.262 176.122 174.700 0.266 0.000 1.105 354 T CA 0.440 62.665 62.100 0.209 0.000 1.104 354 T CB -0.185 68.892 68.868 0.350 0.000 0.925 354 T HN 0.331 nan 8.240 nan 0.000 0.498 355 F N -0.603 119.299 119.950 -0.080 0.000 2.637 355 F HA 0.729 5.256 4.527 -0.001 0.000 0.342 355 F C 1.666 177.341 175.800 -0.209 0.000 0.822 355 F CA -0.367 57.570 58.000 -0.105 0.000 1.046 355 F CB -0.164 38.798 39.000 -0.064 0.000 0.921 355 F HN 0.083 nan 8.300 nan 0.000 0.649 356 A N 0.518 122.421 122.820 -1.527 0.000 2.251 356 A HA 0.226 4.546 4.320 -0.001 0.000 0.209 356 A C 0.516 177.534 177.584 -0.943 0.000 1.187 356 A CA 0.306 51.551 52.037 -1.320 0.000 0.823 356 A CB -0.768 17.074 19.000 -1.929 0.000 0.846 356 A HN 0.343 nan 8.150 nan 0.000 0.486 357 N N 1.042 119.377 118.700 -0.609 0.000 2.558 357 N HA 0.088 4.827 4.740 -0.001 0.000 0.242 357 N C 0.835 176.285 175.510 -0.100 0.000 0.979 357 N CA -0.201 52.727 53.050 -0.202 0.000 0.931 357 N CB 0.880 39.353 38.487 -0.024 0.000 1.122 357 N HN 0.456 nan 8.380 nan 0.000 0.508 358 K N 1.473 121.832 120.400 -0.068 0.000 2.362 358 K HA -0.102 4.218 4.320 -0.001 0.000 0.202 358 K C -0.219 176.375 176.600 -0.010 0.000 1.045 358 K CA 1.180 57.446 56.287 -0.034 0.000 0.936 358 K CB 0.335 32.822 32.500 -0.022 0.000 0.747 358 K HN 0.318 nan 8.250 nan 0.000 0.467 359 D N 0.349 120.750 120.400 0.001 0.000 2.379 359 D HA 0.115 4.755 4.640 -0.001 0.000 0.208 359 D C 0.756 177.068 176.300 0.020 0.000 1.065 359 D CA 0.295 54.301 54.000 0.011 0.000 0.848 359 D CB 0.518 41.325 40.800 0.013 0.000 0.949 359 D HN 0.190 nan 8.370 nan 0.000 0.509 360 L N 0.941 122.179 121.223 0.024 0.000 3.288 360 L HA 0.232 4.571 4.340 -0.001 0.000 0.293 360 L C 0.304 177.205 176.870 0.051 0.000 1.294 360 L CA -0.440 54.431 54.840 0.052 0.000 1.006 360 L CB 0.742 42.845 42.059 0.074 0.000 1.407 360 L HN -0.291 nan 8.230 nan 0.000 0.592 361 R N 0.685 121.203 120.500 0.029 0.000 2.811 361 R HA 0.155 4.495 4.340 -0.001 0.000 0.265 361 R C -0.268 176.062 176.300 0.050 0.000 1.026 361 R CA 0.277 56.395 56.100 0.029 0.000 1.142 361 R CB 0.279 30.590 30.300 0.019 0.000 1.027 361 R HN 0.156 nan 8.270 nan 0.000 0.465 362 L N 2.625 123.880 121.223 0.053 0.000 2.418 362 L HA 0.166 4.506 4.340 -0.001 0.000 0.274 362 L C 0.832 177.728 176.870 0.043 0.000 1.135 362 L CA -0.223 54.651 54.840 0.057 0.000 0.870 362 L CB 0.516 42.609 42.059 0.057 0.000 1.154 362 L HN 0.765 nan 8.230 nan 0.000 0.462 363 T N -1.247 113.334 114.554 0.045 0.000 2.882 363 T HA 0.134 4.484 4.350 -0.001 0.000 0.287 363 T C 1.067 175.782 174.700 0.025 0.000 1.014 363 T CA -0.799 61.321 62.100 0.034 0.000 1.049 363 T CB 1.478 70.367 68.868 0.036 0.000 1.001 363 T HN 0.551 nan 8.240 nan 0.000 0.525 364 E N 1.065 121.275 120.200 0.017 0.000 2.097 364 E HA -0.173 4.177 4.350 -0.001 0.000 0.196 364 E C 1.689 178.294 176.600 0.008 0.000 1.000 364 E CA 1.638 58.044 56.400 0.010 0.000 0.804 364 E CB -0.181 29.523 29.700 0.005 0.000 0.740 364 E HN 0.709 nan 8.360 nan 0.000 0.454 365 D N 0.535 120.939 120.400 0.007 0.000 2.117 365 D HA -0.123 4.517 4.640 -0.001 0.000 0.198 365 D C 1.897 178.203 176.300 0.009 0.000 0.982 365 D CA 0.788 54.788 54.000 -0.000 0.000 0.828 365 D CB -0.077 40.720 40.800 -0.006 0.000 0.967 365 D HN 0.324 nan 8.370 nan 0.000 0.464 366 E N 0.447 120.662 120.200 0.024 0.000 2.023 366 E HA -0.133 4.217 4.350 -0.001 0.000 0.196 366 E C 2.378 178.997 176.600 0.032 0.000 1.003 366 E CA 0.780 57.202 56.400 0.036 0.000 0.809 366 E CB -0.002 29.727 29.700 0.047 0.000 0.755 366 E HN 0.027 nan 8.360 nan 0.000 0.449 367 V N 0.945 120.876 119.914 0.029 0.000 2.332 367 V HA -0.278 3.842 4.120 -0.001 0.000 0.248 367 V C 2.453 178.559 176.094 0.019 0.000 1.055 367 V CA 1.967 64.283 62.300 0.026 0.000 1.038 367 V CB -0.515 31.321 31.823 0.021 0.000 0.651 367 V HN 0.272 nan 8.190 nan 0.000 0.450 368 S N -0.509 115.197 115.700 0.011 0.000 2.368 368 S HA -0.256 4.214 4.470 -0.001 0.000 0.225 368 S C 2.224 176.827 174.600 0.005 0.000 1.030 368 S CA 2.015 60.218 58.200 0.003 0.000 0.999 368 S CB -0.287 62.910 63.200 -0.004 0.000 0.844 368 S HN 0.592 nan 8.310 nan 0.000 0.459 369 R N 0.421 120.925 120.500 0.007 0.000 2.066 369 R HA 0.029 4.369 4.340 -0.001 0.000 0.232 369 R C 2.425 178.741 176.300 0.027 0.000 1.131 369 R CA 1.345 57.451 56.100 0.010 0.000 0.955 369 R CB -0.757 29.548 30.300 0.009 0.000 0.851 369 R HN 0.427 nan 8.270 nan 0.000 0.432 370 A N 1.405 124.247 122.820 0.036 0.000 1.883 370 A HA -0.208 4.112 4.320 -0.001 0.000 0.217 370 A C 2.031 179.639 177.584 0.040 0.000 1.186 370 A CA 1.819 53.884 52.037 0.046 0.000 0.624 370 A CB -0.443 18.588 19.000 0.053 0.000 0.822 370 A HN 0.384 nan 8.150 nan 0.000 0.444 371 K N -0.346 120.072 120.400 0.030 0.000 2.020 371 K HA -0.180 4.140 4.320 -0.001 0.000 0.212 371 K C 1.885 178.495 176.600 0.017 0.000 1.050 371 K CA 1.638 57.938 56.287 0.022 0.000 0.929 371 K CB -0.284 32.221 32.500 0.009 0.000 0.714 371 K HN 0.427 nan 8.250 nan 0.000 0.443 372 N N 1.040 119.746 118.700 0.012 0.000 2.166 372 N HA -0.170 4.570 4.740 -0.001 0.000 0.186 372 N C 1.769 177.289 175.510 0.017 0.000 1.019 372 N CA 1.266 54.321 53.050 0.008 0.000 0.856 372 N CB -0.115 38.373 38.487 0.003 0.000 0.993 372 N HN 0.334 nan 8.380 nan 0.000 0.426 373 Q N 0.001 119.817 119.800 0.027 0.000 2.167 373 Q HA -0.065 4.275 4.340 -0.001 0.000 0.202 373 Q C 1.999 178.022 176.000 0.039 0.000 0.970 373 Q CA 0.611 56.434 55.803 0.035 0.000 0.855 373 Q CB -0.056 28.709 28.738 0.045 0.000 0.911 373 Q HN 0.224 nan 8.270 nan 0.000 0.438 374 L N 1.171 122.420 121.223 0.043 0.000 2.027 374 L HA -0.160 4.179 4.340 -0.001 0.000 0.206 374 L C 1.876 178.772 176.870 0.044 0.000 1.074 374 L CA 1.820 56.692 54.840 0.053 0.000 0.745 374 L CB -0.239 41.862 42.059 0.069 0.000 0.898 374 L HN -0.049 nan 8.230 nan 0.000 0.433 375 K N -0.791 119.624 120.400 0.026 0.000 2.044 375 K HA -0.202 4.117 4.320 -0.001 0.000 0.210 375 K C 2.338 178.947 176.600 0.016 0.000 1.049 375 K CA 1.669 57.962 56.287 0.010 0.000 0.927 375 K CB -0.522 31.974 32.500 -0.008 0.000 0.713 375 K HN 0.431 nan 8.250 nan 0.000 0.443 376 S N 1.044 116.754 115.700 0.018 0.000 2.351 376 S HA -0.176 4.294 4.470 -0.001 0.000 0.220 376 S C 2.162 176.777 174.600 0.025 0.000 1.035 376 S CA 2.160 60.371 58.200 0.019 0.000 1.031 376 S CB -0.324 62.887 63.200 0.020 0.000 0.928 376 S HN 0.466 nan 8.310 nan 0.000 0.433 377 S N 1.408 117.127 115.700 0.031 0.000 2.399 377 S HA 0.009 4.479 4.470 -0.001 0.000 0.231 377 S C 1.939 176.559 174.600 0.034 0.000 1.022 377 S CA 1.189 59.409 58.200 0.033 0.000 0.983 377 S CB -0.803 62.419 63.200 0.037 0.000 0.803 377 S HN 0.533 nan 8.310 nan 0.000 0.480 378 L N 0.681 121.927 121.223 0.038 0.000 2.005 378 L HA 0.006 4.346 4.340 -0.001 0.000 0.207 378 L C 2.710 179.598 176.870 0.030 0.000 1.072 378 L CA 1.241 56.105 54.840 0.040 0.000 0.744 378 L CB -0.663 41.429 42.059 0.055 0.000 0.895 378 L HN 0.291 nan 8.230 nan 0.000 0.433 379 L N -0.998 120.239 121.223 0.023 0.000 2.083 379 L HA -0.229 4.110 4.340 -0.001 0.000 0.209 379 L C 2.649 179.531 176.870 0.020 0.000 1.083 379 L CA 1.333 56.183 54.840 0.017 0.000 0.752 379 L CB -0.367 41.697 42.059 0.010 0.000 0.899 379 L HN 0.325 nan 8.230 nan 0.000 0.433 380 M N -0.872 118.742 119.600 0.022 0.000 2.175 380 M HA -0.201 4.279 4.480 -0.001 0.000 0.264 380 M C 2.068 178.385 176.300 0.028 0.000 1.063 380 M CA 1.585 56.900 55.300 0.024 0.000 1.119 380 M CB -0.554 32.060 32.600 0.024 0.000 1.377 380 M HN 0.329 nan 8.290 nan 0.000 0.415 381 N N 0.632 119.350 118.700 0.029 0.000 2.166 381 N HA -0.143 4.596 4.740 -0.001 0.000 0.186 381 N C 1.308 176.837 175.510 0.033 0.000 1.019 381 N CA 0.829 53.898 53.050 0.032 0.000 0.856 381 N CB 0.180 38.686 38.487 0.031 0.000 0.993 381 N HN 0.150 nan 8.380 nan 0.000 0.426 382 L N 1.834 123.075 121.223 0.029 0.000 2.633 382 L HA -0.003 4.337 4.340 -0.001 0.000 0.235 382 L C 1.645 178.532 176.870 0.028 0.000 1.163 382 L CA 1.136 55.992 54.840 0.027 0.000 0.859 382 L CB -0.676 41.395 42.059 0.020 0.000 0.973 382 L HN 0.163 nan 8.230 nan 0.000 0.451 383 E N -1.553 118.665 120.200 0.031 0.000 2.274 383 E HA -0.058 4.292 4.350 -0.001 0.000 0.194 383 E C 0.940 177.565 176.600 0.041 0.000 0.996 383 E CA 0.183 56.602 56.400 0.032 0.000 0.840 383 E CB 0.171 29.891 29.700 0.033 0.000 0.772 383 E HN 0.306 nan 8.360 nan 0.000 0.491 384 S N 0.491 116.222 115.700 0.051 0.000 2.523 384 S HA 0.083 4.553 4.470 -0.001 0.000 0.275 384 S C 0.846 175.491 174.600 0.075 0.000 1.281 384 S CA -0.493 57.751 58.200 0.073 0.000 1.050 384 S CB 1.070 64.314 63.200 0.074 0.000 0.937 384 S HN 0.024 nan 8.310 nan 0.000 0.492 385 K N 3.074 123.530 120.400 0.094 0.000 2.032 385 K HA -0.096 4.224 4.320 -0.001 0.000 0.209 385 K C 1.672 178.341 176.600 0.114 0.000 1.048 385 K CA 1.178 57.519 56.287 0.090 0.000 0.927 385 K CB -0.293 32.267 32.500 0.100 0.000 0.712 385 K HN 0.499 nan 8.250 nan 0.000 0.441 386 L N 0.830 122.136 121.223 0.138 0.000 2.081 386 L HA -0.192 4.148 4.340 -0.001 0.000 0.212 386 L C 2.254 179.182 176.870 0.097 0.000 1.080 386 L CA 1.486 56.398 54.840 0.121 0.000 0.754 386 L CB -0.847 41.274 42.059 0.103 0.000 0.893 386 L HN 0.003 nan 8.230 nan 0.000 0.433 387 V N -0.742 119.218 119.914 0.077 0.000 2.379 387 V HA -0.248 3.872 4.120 -0.001 0.000 0.245 387 V C 2.519 178.639 176.094 0.043 0.000 1.044 387 V CA 1.555 63.889 62.300 0.057 0.000 1.036 387 V CB -0.436 31.415 31.823 0.047 0.000 0.664 387 V HN 0.525 nan 8.190 nan 0.000 0.453 388 E N 0.109 120.337 120.200 0.046 0.000 2.077 388 E HA -0.274 4.076 4.350 -0.001 0.000 0.193 388 E C 2.189 178.805 176.600 0.027 0.000 0.989 388 E CA 1.646 58.065 56.400 0.031 0.000 0.800 388 E CB -0.150 29.574 29.700 0.040 0.000 0.746 388 E HN 0.451 nan 8.360 nan 0.000 0.452 389 L N 1.628 122.887 121.223 0.059 0.000 1.970 389 L HA -0.219 4.120 4.340 -0.001 0.000 0.212 389 L C 2.432 179.297 176.870 -0.009 0.000 1.071 389 L CA 2.492 57.372 54.840 0.067 0.000 0.751 389 L CB -0.637 41.505 42.059 0.138 0.000 0.889 389 L HN 0.239 nan 8.230 nan 0.000 0.432 390 E N -0.896 119.334 120.200 0.049 0.000 2.085 390 E HA -0.322 4.028 4.350 -0.001 0.000 0.194 390 E C 1.891 178.419 176.600 -0.120 0.000 0.994 390 E CA 1.637 58.046 56.400 0.015 0.000 0.801 390 E CB -0.211 29.559 29.700 0.118 0.000 0.743 390 E HN 0.714 nan 8.360 nan 0.000 0.453 391 D N -0.088 120.273 120.400 -0.063 0.000 2.117 391 D HA -0.219 4.421 4.640 -0.001 0.000 0.197 391 D C 2.168 178.388 176.300 -0.133 0.000 0.987 391 D CA 1.628 55.583 54.000 -0.075 0.000 0.829 391 D CB -0.120 40.658 40.800 -0.037 0.000 0.961 391 D HN 0.268 nan 8.370 nan 0.000 0.460 392 M N -0.488 119.028 119.600 -0.141 0.000 2.099 392 M HA -0.016 4.463 4.480 -0.001 0.000 0.262 392 M C 2.176 178.339 176.300 -0.228 0.000 1.067 392 M CA 2.149 57.356 55.300 -0.155 0.000 1.124 392 M CB -0.421 32.142 32.600 -0.061 0.000 1.353 392 M HN 0.111 nan 8.290 nan 0.000 0.410 393 G N 0.528 109.057 108.800 -0.452 0.000 2.440 393 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.218 393 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.218 393 G C 1.548 176.146 174.900 -0.504 0.000 1.154 393 G CA 0.944 45.572 45.100 -0.787 0.000 0.767 393 G HN 0.512 nan 8.290 nan 0.000 0.552 394 R N -0.206 120.057 120.500 -0.395 0.000 2.115 394 R HA 0.033 4.372 4.340 -0.001 0.000 0.226 394 R C 2.748 178.938 176.300 -0.183 0.000 1.100 394 R CA 1.055 57.042 56.100 -0.189 0.000 0.980 394 R CB -0.287 29.953 30.300 -0.100 0.000 0.875 394 R HN 0.419 nan 8.270 nan 0.000 0.445 395 Q N 0.234 119.923 119.800 -0.186 0.000 2.079 395 Q HA -0.110 4.230 4.340 -0.001 0.000 0.200 395 Q C 2.209 178.085 176.000 -0.208 0.000 0.974 395 Q CA 1.428 57.110 55.803 -0.201 0.000 0.840 395 Q CB 0.087 28.759 28.738 -0.109 0.000 0.898 395 Q HN 0.171 nan 8.270 nan 0.000 0.430 396 V N 0.834 120.682 119.914 -0.111 0.000 2.358 396 V HA -0.233 3.887 4.120 -0.001 0.000 0.246 396 V C 2.168 178.238 176.094 -0.039 0.000 1.047 396 V CA 1.161 63.452 62.300 -0.015 0.000 1.035 396 V CB -0.436 31.433 31.823 0.076 0.000 0.658 396 V HN 0.299 nan 8.190 nan 0.000 0.452 397 L N -0.730 120.453 121.223 -0.066 0.000 2.042 397 L HA -0.201 4.139 4.340 -0.001 0.000 0.210 397 L C 2.270 179.096 176.870 -0.074 0.000 1.076 397 L CA 2.195 57.015 54.840 -0.032 0.000 0.749 397 L CB -0.456 41.602 42.059 -0.001 0.000 0.893 397 L HN 0.286 nan 8.230 nan 0.000 0.432 398 M N -1.747 117.734 119.600 -0.199 0.000 2.216 398 M HA -0.084 4.395 4.480 -0.001 0.000 0.264 398 M C 0.694 176.838 176.300 -0.260 0.000 1.080 398 M CA 1.402 56.533 55.300 -0.281 0.000 1.153 398 M CB 0.010 32.326 32.600 -0.473 0.000 1.356 398 M HN 0.427 nan 8.290 nan 0.000 0.432 399 H N -2.361 116.728 119.070 0.032 0.000 2.750 399 H HA 0.347 4.903 4.556 -0.001 0.000 0.252 399 H C 0.681 176.034 175.328 0.041 0.000 1.176 399 H CA 0.227 56.294 56.048 0.032 0.000 0.987 399 H CB -0.578 29.198 29.762 0.023 0.000 1.810 399 H HN 0.512 nan 8.280 nan 0.000 0.630 400 G N 2.877 111.734 108.800 0.095 0.000 2.390 400 G HA2 -0.333 3.627 3.960 -0.001 0.000 0.299 400 G HA3 -0.333 3.627 3.960 -0.001 0.000 0.299 400 G C 0.133 175.134 174.900 0.169 0.000 1.002 400 G CA 0.799 45.971 45.100 0.120 0.000 0.979 400 G HN 0.818 nan 8.290 nan 0.000 0.513 401 R N -2.151 118.451 120.500 0.170 0.000 2.687 401 R HA 0.658 4.998 4.340 -0.001 0.000 0.265 401 R C -1.196 175.105 176.300 0.001 0.000 1.048 401 R CA -1.224 54.974 56.100 0.164 0.000 0.884 401 R CB 1.152 31.538 30.300 0.143 0.000 1.258 401 R HN 0.144 nan 8.270 nan 0.000 0.469 402 K N 3.488 123.714 120.400 -0.290 0.000 2.339 402 K HA 0.329 4.649 4.320 -0.001 0.000 0.264 402 K C -0.502 175.918 176.600 -0.301 0.000 0.986 402 K CA -0.783 55.203 56.287 -0.503 0.000 0.866 402 K CB 1.378 33.128 32.500 -1.250 0.000 1.103 402 K HN 0.717 nan 8.250 nan 0.000 0.441 403 I N 6.945 127.438 120.570 -0.128 0.000 2.668 403 I HA 0.097 4.266 4.170 -0.001 0.000 0.285 403 I C -1.940 174.130 176.117 -0.079 0.000 1.168 403 I CA -1.496 59.770 61.300 -0.058 0.000 1.424 403 I CB 0.832 38.841 38.000 0.014 0.000 1.377 403 I HN 0.594 nan 8.210 nan 0.000 0.560 404 P HA 0.018 nan 4.420 nan 0.000 0.275 404 P C 0.899 178.181 177.300 -0.030 0.000 1.228 404 P CA -0.285 62.791 63.100 -0.040 0.000 0.786 404 P CB 1.418 33.111 31.700 -0.012 0.000 0.927 405 V N 3.285 123.183 119.914 -0.027 0.000 2.282 405 V HA -0.320 3.800 4.120 -0.001 0.000 0.249 405 V C 2.348 178.419 176.094 -0.039 0.000 1.057 405 V CA 2.449 64.734 62.300 -0.025 0.000 1.032 405 V CB -1.555 30.258 31.823 -0.017 0.000 0.645 405 V HN 0.608 nan 8.190 nan 0.000 0.447 406 N N -0.379 118.302 118.700 -0.032 0.000 2.091 406 N HA -0.291 4.449 4.740 -0.001 0.000 0.193 406 N C 1.976 177.449 175.510 -0.060 0.000 1.021 406 N CA 1.653 54.679 53.050 -0.040 0.000 0.862 406 N CB -0.198 38.273 38.487 -0.026 0.000 1.018 406 N HN 0.619 nan 8.380 nan 0.000 0.429 407 E N 0.914 121.081 120.200 -0.055 0.000 2.077 407 E HA -0.199 4.151 4.350 -0.001 0.000 0.193 407 E C 2.127 178.643 176.600 -0.139 0.000 0.989 407 E CA 0.782 57.141 56.400 -0.069 0.000 0.800 407 E CB 0.016 29.695 29.700 -0.035 0.000 0.746 407 E HN 0.327 nan 8.360 nan 0.000 0.452 408 M N 0.499 120.016 119.600 -0.138 0.000 2.086 408 M HA -0.186 4.294 4.480 -0.001 0.000 0.261 408 M C 2.035 178.105 176.300 -0.382 0.000 1.067 408 M CA 1.571 56.703 55.300 -0.281 0.000 1.116 408 M CB -0.134 32.418 32.600 -0.079 0.000 1.348 408 M HN 0.144 nan 8.290 nan 0.000 0.407 409 I N -0.030 120.419 120.570 -0.201 0.000 2.163 409 I HA -0.297 3.873 4.170 -0.001 0.000 0.243 409 I C 2.403 178.414 176.117 -0.176 0.000 1.085 409 I CA 1.508 62.711 61.300 -0.163 0.000 1.347 409 I CB -0.562 37.383 38.000 -0.091 0.000 1.044 409 I HN 0.359 nan 8.210 nan 0.000 0.408 410 S N 0.736 116.344 115.700 -0.153 0.000 2.353 410 S HA -0.228 4.241 4.470 -0.001 0.000 0.222 410 S C 1.924 176.429 174.600 -0.159 0.000 1.035 410 S CA 1.451 59.576 58.200 -0.124 0.000 1.025 410 S CB -0.314 62.831 63.200 -0.092 0.000 0.902 410 S HN 0.361 nan 8.310 nan 0.000 0.440 411 K N 0.549 120.806 120.400 -0.238 0.000 2.218 411 K HA -0.047 4.273 4.320 -0.001 0.000 0.205 411 K C 1.894 178.342 176.600 -0.254 0.000 1.046 411 K CA 1.155 57.292 56.287 -0.251 0.000 0.933 411 K CB -0.308 31.973 32.500 -0.365 0.000 0.728 411 K HN 0.390 nan 8.250 nan 0.000 0.454 412 I N 0.567 120.941 120.570 -0.325 0.000 2.339 412 I HA -0.180 3.990 4.170 -0.001 0.000 0.245 412 I C 1.917 177.980 176.117 -0.089 0.000 1.096 412 I CA 1.009 62.201 61.300 -0.181 0.000 1.408 412 I CB -0.135 37.760 38.000 -0.174 0.000 1.092 412 I HN 0.145 nan 8.210 nan 0.000 0.423 413 E N 0.857 121.001 120.200 -0.093 0.000 2.204 413 E HA -0.223 4.127 4.350 -0.001 0.000 0.195 413 E C 1.003 177.577 176.600 -0.043 0.000 0.990 413 E CA 1.024 57.390 56.400 -0.057 0.000 0.821 413 E CB -0.037 29.630 29.700 -0.056 0.000 0.750 413 E HN 0.446 nan 8.360 nan 0.000 0.477 414 D N 0.126 120.496 120.400 -0.050 0.000 2.349 414 D HA 0.035 4.674 4.640 -0.001 0.000 0.224 414 D C 0.388 176.676 176.300 -0.020 0.000 1.029 414 D CA 0.256 54.236 54.000 -0.033 0.000 0.879 414 D CB 0.115 40.894 40.800 -0.036 0.000 0.906 414 D HN 0.120 nan 8.370 nan 0.000 0.528 415 L N 0.835 122.048 121.223 -0.017 0.000 2.456 415 L HA 0.110 4.450 4.340 -0.001 0.000 0.272 415 L C 0.632 177.501 176.870 -0.002 0.000 1.189 415 L CA 0.513 55.352 54.840 -0.001 0.000 0.846 415 L CB 0.480 42.546 42.059 0.011 0.000 1.111 415 L HN -0.312 nan 8.230 nan 0.000 0.475 416 K N 3.061 123.461 120.400 -0.000 0.000 2.385 416 K HA 0.341 4.661 4.320 -0.001 0.000 0.248 416 K C -1.890 174.712 176.600 0.003 0.000 0.955 416 K CA -1.619 54.668 56.287 0.000 0.000 0.816 416 K CB 1.915 34.414 32.500 -0.002 0.000 1.250 416 K HN 0.086 nan 8.250 nan 0.000 0.434 417 P HA -0.282 nan 4.420 nan 0.000 0.219 417 P C 0.253 177.559 177.300 0.009 0.000 1.158 417 P CA 1.544 64.651 63.100 0.012 0.000 0.895 417 P CB 0.205 31.913 31.700 0.015 0.000 0.792 418 D N -1.096 119.307 120.400 0.005 0.000 2.182 418 D HA -0.154 4.486 4.640 -0.001 0.000 0.201 418 D C 1.534 177.828 176.300 -0.010 0.000 0.986 418 D CA 1.016 55.017 54.000 0.001 0.000 0.847 418 D CB -0.696 40.104 40.800 -0.001 0.000 0.942 418 D HN 0.249 nan 8.370 nan 0.000 0.467 419 D N 0.522 120.916 120.400 -0.010 0.000 2.084 419 D HA -0.119 4.521 4.640 -0.001 0.000 0.194 419 D C 2.219 178.498 176.300 -0.035 0.000 0.990 419 D CA 0.514 54.503 54.000 -0.019 0.000 0.826 419 D CB -0.056 40.739 40.800 -0.007 0.000 0.971 419 D HN 0.193 nan 8.370 nan 0.000 0.453 420 I N 1.149 121.706 120.570 -0.022 0.000 2.286 420 I HA -0.165 4.004 4.170 -0.001 0.000 0.248 420 I C 2.392 178.485 176.117 -0.041 0.000 1.115 420 I CA 0.881 62.162 61.300 -0.032 0.000 1.392 420 I CB -1.290 36.710 38.000 -0.000 0.000 1.065 420 I HN -0.131 nan 8.210 nan 0.000 0.418 421 S N 0.397 116.091 115.700 -0.010 0.000 2.368 421 S HA -0.153 4.316 4.470 -0.001 0.000 0.224 421 S C 2.121 176.693 174.600 -0.047 0.000 1.029 421 S CA 0.991 59.199 58.200 0.014 0.000 0.988 421 S CB -0.260 62.966 63.200 0.044 0.000 0.838 421 S HN 0.384 nan 8.310 nan 0.000 0.462 422 R N 0.980 121.441 120.500 -0.065 0.000 2.073 422 R HA -0.091 4.249 4.340 -0.001 0.000 0.234 422 R C 2.025 178.212 176.300 -0.188 0.000 1.134 422 R CA 1.516 57.555 56.100 -0.102 0.000 0.952 422 R CB -0.408 29.849 30.300 -0.072 0.000 0.850 422 R HN 0.281 nan 8.270 nan 0.000 0.433 423 V N 1.007 120.800 119.914 -0.201 0.000 2.427 423 V HA -0.188 3.932 4.120 -0.001 0.000 0.248 423 V C 2.511 178.336 176.094 -0.448 0.000 1.051 423 V CA 1.743 63.862 62.300 -0.303 0.000 1.048 423 V CB -0.799 30.855 31.823 -0.282 0.000 0.666 423 V HN 0.509 nan 8.190 nan 0.000 0.456 424 A N 0.262 122.855 122.820 -0.378 0.000 1.865 424 A HA -0.318 4.002 4.320 -0.001 0.000 0.217 424 A C 2.300 179.467 177.584 -0.695 0.000 1.191 424 A CA 2.241 54.021 52.037 -0.429 0.000 0.623 424 A CB -0.627 18.352 19.000 -0.034 0.000 0.826 424 A HN 0.640 nan 8.150 nan 0.000 0.444 425 E N -0.716 119.000 120.200 -0.808 0.000 2.058 425 E HA -0.273 4.076 4.350 -0.001 0.000 0.194 425 E C 2.043 178.217 176.600 -0.710 0.000 0.997 425 E CA 1.688 57.367 56.400 -1.201 0.000 0.801 425 E CB -0.261 29.071 29.700 -0.614 0.000 0.746 425 E HN 0.638 nan 8.360 nan 0.000 0.450 426 M N 0.339 119.642 119.600 -0.494 0.000 2.080 426 M HA -0.197 4.283 4.480 -0.001 0.000 0.260 426 M C 1.806 177.833 176.300 -0.454 0.000 1.068 426 M CA 1.581 56.649 55.300 -0.386 0.000 1.109 426 M CB -0.075 32.336 32.600 -0.316 0.000 1.342 426 M HN 0.201 nan 8.290 nan 0.000 0.405 427 I N 0.220 120.419 120.570 -0.620 0.000 2.133 427 I HA -0.237 3.933 4.170 -0.001 0.000 0.238 427 I C 2.191 177.873 176.117 -0.725 0.000 1.074 427 I CA 1.712 62.593 61.300 -0.698 0.000 1.342 427 I CB -1.781 35.599 38.000 -1.035 0.000 1.053 427 I HN 0.261 nan 8.210 nan 0.000 0.404 428 F N 0.938 120.518 119.950 -0.617 0.000 2.546 428 F HA -0.070 4.457 4.527 -0.001 0.000 0.298 428 F C 2.438 177.780 175.800 -0.764 0.000 1.120 428 F CA 0.766 58.269 58.000 -0.829 0.000 1.456 428 F CB -1.415 37.321 39.000 -0.439 0.000 1.088 428 F HN 0.023 nan 8.300 nan 0.000 0.572 429 T N -1.231 113.088 114.554 -0.392 0.000 3.081 429 T HA 0.246 4.596 4.350 -0.001 0.000 0.250 429 T C 1.590 176.199 174.700 -0.152 0.000 1.100 429 T CA 0.776 62.753 62.100 -0.205 0.000 1.038 429 T CB -0.349 68.403 68.868 -0.192 0.000 0.962 429 T HN 0.413 nan 8.240 nan 0.000 0.516 430 G N 2.463 111.135 108.800 -0.213 0.000 2.198 430 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.257 430 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.257 430 G C 0.336 175.193 174.900 -0.071 0.000 1.042 430 G CA -0.093 44.973 45.100 -0.056 0.000 0.791 430 G HN 0.457 nan 8.290 nan 0.000 0.502 431 N N -0.185 118.433 118.700 -0.136 0.000 2.453 431 N HA 0.257 4.996 4.740 -0.001 0.000 0.270 431 N C 0.280 175.717 175.510 -0.121 0.000 1.195 431 N CA 0.061 53.046 53.050 -0.108 0.000 0.902 431 N CB 0.904 39.322 38.487 -0.114 0.000 1.186 431 N HN 0.243 nan 8.380 nan 0.000 0.510 432 V N 1.455 121.288 119.914 -0.135 0.000 2.509 432 V HA 0.272 4.391 4.120 -0.001 0.000 0.284 432 V C 0.072 176.124 176.094 -0.069 0.000 1.047 432 V CA -0.543 61.675 62.300 -0.137 0.000 0.952 432 V CB 1.488 33.195 31.823 -0.194 0.000 0.988 432 V HN 0.185 nan 8.190 nan 0.000 0.469 433 N N 4.447 123.128 118.700 -0.032 0.000 2.776 433 N HA 0.349 5.089 4.740 -0.001 0.000 0.245 433 N C -0.829 174.702 175.510 0.035 0.000 1.121 433 N CA -0.383 52.671 53.050 0.007 0.000 0.852 433 N CB 0.944 39.439 38.487 0.013 0.000 1.142 433 N HN 0.579 nan 8.380 nan 0.000 0.514 434 N N 0.305 119.029 118.700 0.040 0.000 2.476 434 N HA 0.272 5.011 4.740 -0.001 0.000 0.276 434 N C 1.277 176.832 175.510 0.074 0.000 1.204 434 N CA -0.430 52.662 53.050 0.069 0.000 0.974 434 N CB 1.070 39.605 38.487 0.080 0.000 1.204 434 N HN 0.338 nan 8.380 nan 0.000 0.543 435 A N 0.680 123.547 122.820 0.079 0.000 1.958 435 A HA -0.152 4.168 4.320 -0.001 0.000 0.221 435 A C 1.809 179.440 177.584 0.077 0.000 1.178 435 A CA 2.273 54.353 52.037 0.072 0.000 0.642 435 A CB -1.167 17.877 19.000 0.072 0.000 0.816 435 A HN 0.724 nan 8.150 nan 0.000 0.453 436 G N -1.290 107.568 108.800 0.098 0.000 2.848 436 G HA2 0.074 4.034 3.960 -0.001 0.000 0.208 436 G HA3 0.074 4.034 3.960 -0.001 0.000 0.208 436 G C 0.570 175.531 174.900 0.103 0.000 1.152 436 G CA 0.702 45.867 45.100 0.108 0.000 0.789 436 G HN 0.832 nan 8.290 nan 0.000 0.531 437 N N -0.482 118.271 118.700 0.089 0.000 2.641 437 N HA -0.090 4.650 4.740 -0.001 0.000 0.267 437 N C 0.572 176.141 175.510 0.097 0.000 1.087 437 N CA 0.755 53.851 53.050 0.077 0.000 0.731 437 N CB -1.168 37.356 38.487 0.062 0.000 0.886 437 N HN 0.424 nan 8.380 nan 0.000 0.547 438 G N 1.484 110.356 108.800 0.120 0.000 2.572 438 G HA2 0.416 4.375 3.960 -0.001 0.000 0.261 438 G HA3 0.416 4.375 3.960 -0.001 0.000 0.261 438 G C 0.093 175.093 174.900 0.167 0.000 1.197 438 G CA -0.619 44.591 45.100 0.185 0.000 0.870 438 G HN 0.359 nan 8.290 nan 0.000 0.548 439 K N -0.053 120.479 120.400 0.221 0.000 2.149 439 K HA 0.240 4.559 4.320 -0.001 0.000 0.245 439 K C 1.159 177.894 176.600 0.224 0.000 1.024 439 K CA -0.131 56.261 56.287 0.176 0.000 0.899 439 K CB 0.836 33.414 32.500 0.130 0.000 1.038 439 K HN 0.475 nan 8.250 nan 0.000 0.496 440 G N 0.525 109.430 108.800 0.175 0.000 3.448 440 G HA2 -0.011 3.948 3.960 -0.001 0.000 0.261 440 G HA3 -0.011 3.948 3.960 -0.001 0.000 0.261 440 G C 0.402 175.479 174.900 0.294 0.000 1.173 440 G CA -0.191 45.025 45.100 0.193 0.000 0.835 440 G HN 0.365 nan 8.290 nan 0.000 0.534 441 R N 0.816 121.486 120.500 0.284 0.000 2.438 441 R HA 0.546 4.886 4.340 -0.001 0.000 0.287 441 R C 0.510 176.936 176.300 0.210 0.000 1.077 441 R CA -0.331 55.900 56.100 0.218 0.000 1.034 441 R CB 0.619 30.974 30.300 0.092 0.000 0.993 441 R HN 0.101 nan 8.270 nan 0.000 0.459 442 A N 2.914 125.753 122.820 0.031 0.000 2.366 442 A HA 0.234 4.554 4.320 -0.001 0.000 0.249 442 A C -0.410 177.027 177.584 -0.246 0.000 1.084 442 A CA -0.023 51.754 52.037 -0.432 0.000 0.794 442 A CB 0.633 19.252 19.000 -0.635 0.000 1.034 442 A HN 0.743 nan 8.150 nan 0.000 0.491 443 T N 1.215 115.604 114.554 -0.275 0.000 2.770 443 T HA 0.525 4.874 4.350 -0.001 0.000 0.283 443 T C -0.761 173.844 174.700 -0.158 0.000 0.988 443 T CA -0.225 61.767 62.100 -0.180 0.000 0.957 443 T CB 0.884 69.678 68.868 -0.123 0.000 0.930 443 T HN 0.454 nan 8.240 nan 0.000 0.443 444 V N 4.245 124.075 119.914 -0.141 0.000 2.482 444 V HA 0.571 4.690 4.120 -0.001 0.000 0.295 444 V C -0.491 175.519 176.094 -0.140 0.000 1.026 444 V CA -0.716 61.507 62.300 -0.129 0.000 0.856 444 V CB 1.876 33.622 31.823 -0.129 0.000 1.001 444 V HN 0.648 nan 8.190 nan 0.000 0.424 445 V N 7.172 127.004 119.914 -0.136 0.000 2.656 445 V HA 0.777 4.896 4.120 -0.001 0.000 0.307 445 V C -0.405 175.575 176.094 -0.189 0.000 1.051 445 V CA -0.376 61.840 62.300 -0.141 0.000 0.893 445 V CB 1.974 33.737 31.823 -0.100 0.000 0.999 445 V HN 0.939 nan 8.190 nan 0.000 0.426 446 M N 4.209 123.673 119.600 -0.227 0.000 2.578 446 M HA 0.630 5.109 4.480 -0.001 0.000 0.276 446 M C -1.652 174.559 176.300 -0.149 0.000 1.245 446 M CA -0.798 54.323 55.300 -0.298 0.000 0.871 446 M CB 2.311 34.388 32.600 -0.872 0.000 1.722 446 M HN 0.567 nan 8.290 nan 0.000 0.473 447 Q N 1.029 120.813 119.800 -0.026 0.000 2.310 447 Q HA 0.756 5.096 4.340 -0.001 0.000 0.270 447 Q C -0.754 175.152 176.000 -0.157 0.000 1.025 447 Q CA 0.110 55.910 55.803 -0.005 0.000 0.772 447 Q CB 2.164 30.976 28.738 0.123 0.000 1.253 447 Q HN 1.169 nan 8.270 nan 0.000 0.450 448 G N 2.714 111.272 108.800 -0.404 0.000 2.339 448 G HA2 -0.035 3.924 3.960 -0.001 0.000 0.275 448 G HA3 -0.035 3.924 3.960 -0.001 0.000 0.275 448 G C -1.809 172.743 174.900 -0.581 0.000 1.323 448 G CA -0.630 43.682 45.100 -1.314 0.000 0.927 448 G HN 0.680 nan 8.290 nan 0.000 0.486 449 D N -0.481 119.650 120.400 -0.449 0.000 2.343 449 D HA 0.483 5.123 4.640 -0.001 0.000 0.255 449 D C 1.538 177.902 176.300 0.107 0.000 1.187 449 D CA -0.352 53.634 54.000 -0.024 0.000 0.875 449 D CB 1.441 42.307 40.800 0.109 0.000 1.136 449 D HN 0.576 nan 8.370 nan 0.000 0.469 450 R N 3.488 124.059 120.500 0.119 0.000 2.096 450 R HA -0.116 4.224 4.340 -0.001 0.000 0.240 450 R C 2.092 178.525 176.300 0.223 0.000 1.139 450 R CA 2.316 58.539 56.100 0.205 0.000 0.952 450 R CB -1.096 29.257 30.300 0.089 0.000 0.854 450 R HN 0.622 nan 8.270 nan 0.000 0.436 451 G N -0.778 108.091 108.800 0.115 0.000 2.505 451 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.220 451 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.220 451 G C 1.478 176.415 174.900 0.062 0.000 1.145 451 G CA 1.202 46.350 45.100 0.079 0.000 0.761 451 G HN 0.448 nan 8.290 nan 0.000 0.571 452 S N 0.351 116.061 115.700 0.017 0.000 2.462 452 S HA -0.075 4.395 4.470 -0.001 0.000 0.243 452 S C 1.635 176.076 174.600 -0.265 0.000 1.003 452 S CA 0.934 59.054 58.200 -0.134 0.000 0.970 452 S CB -0.312 62.801 63.200 -0.145 0.000 0.762 452 S HN 0.403 nan 8.310 nan 0.000 0.510 453 F N 0.973 120.958 119.950 0.059 0.000 2.754 453 F HA 0.334 4.860 4.527 -0.001 0.000 0.297 453 F C 1.753 177.563 175.800 0.017 0.000 1.122 453 F CA 0.323 58.346 58.000 0.038 0.000 1.400 453 F CB -0.415 38.607 39.000 0.036 0.000 1.117 453 F HN 0.302 nan 8.300 nan 0.000 0.587 454 G N 0.291 109.183 108.800 0.153 0.000 2.693 454 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.226 454 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.226 454 G C -0.721 174.236 174.900 0.095 0.000 1.354 454 G CA -0.389 44.767 45.100 0.093 0.000 0.873 454 G HN 0.145 nan 8.290 nan 0.000 0.562 455 D N 0.522 120.963 120.400 0.068 0.000 2.416 455 D HA 0.357 4.996 4.640 -0.001 0.000 0.240 455 D C 1.852 178.192 176.300 0.067 0.000 1.250 455 D CA 0.369 54.405 54.000 0.059 0.000 0.967 455 D CB 0.738 41.567 40.800 0.048 0.000 1.059 455 D HN 0.316 nan 8.370 nan 0.000 0.512 456 V N 3.800 123.753 119.914 0.065 0.000 2.307 456 V HA -0.197 3.923 4.120 -0.001 0.000 0.245 456 V C 2.371 178.499 176.094 0.057 0.000 1.045 456 V CA 1.678 64.012 62.300 0.057 0.000 1.024 456 V CB -0.457 31.383 31.823 0.027 0.000 0.651 456 V HN 0.583 nan 8.190 nan 0.000 0.449 457 E N 0.521 120.751 120.200 0.050 0.000 2.153 457 E HA -0.282 4.067 4.350 -0.001 0.000 0.194 457 E C 2.032 178.681 176.600 0.082 0.000 0.988 457 E CA 1.563 58.001 56.400 0.063 0.000 0.811 457 E CB -0.151 29.579 29.700 0.049 0.000 0.746 457 E HN 0.649 nan 8.360 nan 0.000 0.466 458 N N -0.425 118.318 118.700 0.072 0.000 2.142 458 N HA -0.138 4.602 4.740 -0.001 0.000 0.186 458 N C 1.648 177.219 175.510 0.102 0.000 1.023 458 N CA 1.380 54.475 53.050 0.075 0.000 0.852 458 N CB 0.065 38.587 38.487 0.058 0.000 0.998 458 N HN 0.020 nan 8.380 nan 0.000 0.424 459 V N 0.697 120.677 119.914 0.110 0.000 2.358 459 V HA -0.160 3.960 4.120 -0.001 0.000 0.246 459 V C 2.228 178.452 176.094 0.217 0.000 1.047 459 V CA 1.222 63.617 62.300 0.157 0.000 1.035 459 V CB -0.531 31.355 31.823 0.104 0.000 0.658 459 V HN 0.343 nan 8.190 nan 0.000 0.452 460 L N -0.606 120.716 121.223 0.165 0.000 2.093 460 L HA -0.167 4.173 4.340 -0.001 0.000 0.208 460 L C 2.574 179.588 176.870 0.239 0.000 1.085 460 L CA 1.611 56.576 54.840 0.209 0.000 0.755 460 L CB -0.540 41.646 42.059 0.211 0.000 0.904 460 L HN 0.272 nan 8.230 nan 0.000 0.435 461 K N 0.059 120.568 120.400 0.182 0.000 2.062 461 K HA -0.074 4.245 4.320 -0.001 0.000 0.205 461 K C 2.213 178.894 176.600 0.134 0.000 1.051 461 K CA 1.150 57.528 56.287 0.151 0.000 0.941 461 K CB -0.238 32.327 32.500 0.108 0.000 0.719 461 K HN 0.239 nan 8.250 nan 0.000 0.440 462 A N 0.331 123.229 122.820 0.131 0.000 2.084 462 A HA -0.177 4.143 4.320 -0.001 0.000 0.221 462 A C 1.225 178.776 177.584 -0.054 0.000 1.161 462 A CA 1.364 53.426 52.037 0.042 0.000 0.653 462 A CB -0.476 18.559 19.000 0.057 0.000 0.802 462 A HN 0.335 nan 8.150 nan 0.000 0.457 463 Y N -1.219 119.084 120.300 0.005 0.000 2.485 463 Y HA 0.373 4.922 4.550 -0.001 0.000 0.260 463 Y C 1.738 177.720 175.900 0.137 0.000 1.173 463 Y CA 0.029 58.120 58.100 -0.015 0.000 1.252 463 Y CB 0.143 38.587 38.460 -0.026 0.000 1.123 463 Y HN 0.416 nan 8.280 nan 0.000 0.524 464 G N 0.641 109.577 108.800 0.227 0.000 2.155 464 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.257 464 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.257 464 G C 0.106 175.160 174.900 0.256 0.000 0.983 464 G CA 0.188 45.422 45.100 0.222 0.000 0.676 464 G HN 0.270 nan 8.290 nan 0.000 0.528 465 L N 0.111 121.500 121.223 0.277 0.000 2.418 465 L HA 0.590 4.930 4.340 -0.001 0.000 0.265 465 L C 1.455 178.453 176.870 0.214 0.000 1.143 465 L CA 0.434 55.407 54.840 0.221 0.000 0.809 465 L CB 0.886 43.116 42.059 0.285 0.000 1.124 465 L HN 1.088 nan 8.230 nan 0.000 0.456 466 G N 2.160 110.999 108.800 0.065 0.000 2.741 466 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.222 466 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.222 466 G C -0.932 174.063 174.900 0.159 0.000 1.364 466 G CA -0.228 45.040 45.100 0.280 0.000 0.866 466 G HN 0.958 nan 8.290 nan 0.000 0.555 467 N N -1.156 117.651 118.700 0.178 0.000 2.425 467 N HA 0.507 5.246 4.740 -0.001 0.000 0.289 467 N C 0.447 176.025 175.510 0.112 0.000 1.074 467 N CA -0.044 53.075 53.050 0.116 0.000 0.905 467 N CB 1.546 40.084 38.487 0.085 0.000 1.586 467 N HN 0.449 nan 8.380 nan 0.000 0.490 468 S N 0.562 116.315 115.700 0.089 0.000 2.506 468 S HA 0.078 4.548 4.470 -0.001 0.000 0.219 468 S C 0.198 174.833 174.600 0.059 0.000 1.031 468 S CA -0.180 58.065 58.200 0.076 0.000 0.911 468 S CB 0.148 63.391 63.200 0.071 0.000 0.812 468 S HN 0.706 nan 8.310 nan 0.000 0.497 469 S N 1.372 117.104 115.700 0.053 0.000 2.454 469 S HA 0.646 5.116 4.470 -0.001 0.000 0.306 469 S C -0.010 174.615 174.600 0.041 0.000 1.100 469 S CA -0.670 57.556 58.200 0.043 0.000 1.087 469 S CB 1.678 64.900 63.200 0.037 0.000 1.019 469 S HN 0.064 nan 8.310 nan 0.000 0.480 470 S N 0.000 115.723 115.700 0.038 0.000 2.498 470 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 470 S CA 0.000 58.222 58.200 0.037 0.000 1.107 470 S CB 0.000 63.221 63.200 0.035 0.000 0.593 470 S HN 0.000 nan 8.310 nan 0.000 0.517