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 2cuk_1_D DATA FIRST_RESID 1 DATA SEQUENCE MRVLVTRTLP GKALDRLRER GLEVEVHRGL FLPKAELLKR VEGAVGLIPT DATA SEQUENCE VEDRIDAEVM DRAKGLKVIA CYSVGVDHVD LEAARERGIR VTHTPGVLTE DATA SEQUENCE ATADLTLALL LAVARRVVEG AAYARDGLWK AWHPELLLGL DLQGLTLGLV DATA SEQUENCE GMGRIGQAVA KRALAFGMRV VYHARTPKPL PYPFLSLEEL LKEADVVSLH DATA SEQUENCE TPLTPETHRL LNRERLFAMK RGAILLNTAR GALVDTEALV EALRGHLFGA DATA SEQUENCE GLDVTDPEPL PPGHPLYALP NAVITPHIGS AGRTTRERMA EVAVENLLAV DATA SEQUENCE LEGREPPNPV V VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.304 176.300 0.007 0.000 1.140 1 M CA 0.000 55.304 55.300 0.006 0.000 0.988 1 M CB 0.000 32.604 32.600 0.006 0.000 1.302 2 R N 1.003 121.508 120.500 0.007 0.000 2.670 2 R HA 0.893 5.233 4.340 -0.000 0.000 0.289 2 R C -2.037 174.269 176.300 0.009 0.000 0.965 2 R CA -0.610 55.495 56.100 0.008 0.000 0.899 2 R CB 2.147 32.452 30.300 0.008 0.000 1.173 2 R HN 0.573 nan 8.270 nan 0.000 0.456 3 V N 5.068 124.988 119.914 0.010 0.000 2.540 3 V HA 0.406 4.526 4.120 -0.000 0.000 0.302 3 V C -0.876 175.226 176.094 0.012 0.000 1.035 3 V CA -0.911 61.396 62.300 0.011 0.000 0.873 3 V CB 1.697 33.527 31.823 0.011 0.000 0.992 3 V HN 0.615 nan 8.190 nan 0.000 0.428 4 L N 6.221 127.453 121.223 0.014 0.000 2.295 4 L HA 0.711 5.051 4.340 -0.000 0.000 0.285 4 L C -0.559 176.321 176.870 0.017 0.000 1.035 4 L CA 0.074 54.925 54.840 0.017 0.000 0.806 4 L CB 1.747 43.816 42.059 0.016 0.000 1.214 4 L HN 0.444 nan 8.230 nan 0.000 0.426 5 V N 4.301 124.225 119.914 0.016 0.000 2.378 5 V HA 0.238 4.358 4.120 -0.000 0.000 0.288 5 V C 1.207 177.314 176.094 0.022 0.000 1.016 5 V CA 0.126 62.427 62.300 0.002 0.000 0.840 5 V CB 1.072 32.879 31.823 -0.026 0.000 0.994 5 V HN 0.940 nan 8.190 nan 0.000 0.431 6 T N 1.844 116.413 114.554 0.024 0.000 3.007 6 T HA 0.062 4.412 4.350 -0.000 0.000 0.270 6 T C 0.795 175.549 174.700 0.091 0.000 1.107 6 T CA 0.722 62.852 62.100 0.050 0.000 1.118 6 T CB 0.134 69.022 68.868 0.033 0.000 0.889 6 T HN 0.441 nan 8.240 nan 0.000 0.506 7 R N 1.412 121.920 120.500 0.013 0.000 2.707 7 R HA 0.391 4.731 4.340 -0.000 0.000 0.272 7 R C -0.605 175.639 176.300 -0.094 0.000 1.011 7 R CA -0.475 55.613 56.100 -0.020 0.000 0.893 7 R CB 1.164 31.433 30.300 -0.051 0.000 1.233 7 R HN 0.423 nan 8.270 nan 0.000 0.464 8 T N 0.016 114.513 114.554 -0.096 0.000 2.916 8 T HA 0.417 4.767 4.350 -0.000 0.000 0.303 8 T C 0.665 175.272 174.700 -0.156 0.000 1.025 8 T CA -0.378 61.656 62.100 -0.109 0.000 1.142 8 T CB 0.356 69.169 68.868 -0.091 0.000 0.947 8 T HN 0.303 nan 8.240 nan 0.000 0.544 9 L N 4.124 125.244 121.223 -0.172 0.000 2.334 9 L HA 0.575 4.915 4.340 -0.000 0.000 0.273 9 L C -1.692 175.117 176.870 -0.102 0.000 1.013 9 L CA -2.458 52.252 54.840 -0.217 0.000 0.816 9 L CB 1.530 43.406 42.059 -0.306 0.000 1.278 9 L HN 0.583 nan 8.230 nan 0.000 0.431 10 P HA 0.409 nan 4.420 nan 0.000 0.277 10 P C 0.025 177.323 177.300 -0.002 0.000 1.240 10 P CA 0.204 63.295 63.100 -0.015 0.000 0.798 10 P CB 1.483 33.191 31.700 0.013 0.000 0.979 11 G N 1.902 110.701 108.800 -0.002 0.000 2.698 11 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.225 11 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.225 11 G C -0.343 174.555 174.900 -0.003 0.000 1.345 11 G CA -0.317 44.785 45.100 0.004 0.000 0.871 11 G HN 0.594 nan 8.290 nan 0.000 0.540 12 K N 0.332 120.733 120.400 0.002 0.000 2.618 12 K HA 0.518 4.838 4.320 -0.000 0.000 0.207 12 K C 1.915 178.517 176.600 0.003 0.000 1.058 12 K CA 0.422 56.708 56.287 -0.001 0.000 1.086 12 K CB 0.696 33.196 32.500 -0.001 0.000 0.827 12 K HN 0.748 nan 8.250 nan 0.000 0.481 13 A N 0.989 123.813 122.820 0.008 0.000 1.978 13 A HA -0.123 4.197 4.320 -0.000 0.000 0.220 13 A C 1.908 179.497 177.584 0.009 0.000 1.170 13 A CA 1.192 53.238 52.037 0.015 0.000 0.636 13 A CB -0.375 18.643 19.000 0.030 0.000 0.810 13 A HN 0.300 nan 8.150 nan 0.000 0.448 14 L N -0.486 120.736 121.223 -0.002 0.000 2.201 14 L HA -0.160 4.180 4.340 -0.000 0.000 0.212 14 L C 1.702 178.571 176.870 -0.001 0.000 1.105 14 L CA 1.043 55.880 54.840 -0.004 0.000 0.775 14 L CB -0.710 41.339 42.059 -0.016 0.000 0.913 14 L HN 0.325 nan 8.230 nan 0.000 0.440 15 D N 0.233 120.632 120.400 -0.001 0.000 2.221 15 D HA -0.223 4.417 4.640 -0.000 0.000 0.204 15 D C 2.160 178.462 176.300 0.003 0.000 0.982 15 D CA 0.962 54.962 54.000 -0.000 0.000 0.857 15 D CB -0.149 40.651 40.800 -0.000 0.000 0.934 15 D HN 0.282 nan 8.370 nan 0.000 0.475 16 R N 0.410 120.913 120.500 0.005 0.000 2.152 16 R HA -0.077 4.263 4.340 -0.000 0.000 0.232 16 R C 2.235 178.540 176.300 0.007 0.000 1.117 16 R CA 0.611 56.715 56.100 0.007 0.000 0.981 16 R CB -0.046 30.260 30.300 0.010 0.000 0.870 16 R HN 0.209 nan 8.270 nan 0.000 0.451 17 L N -0.463 120.764 121.223 0.007 0.000 2.102 17 L HA -0.022 4.318 4.340 -0.000 0.000 0.202 17 L C 2.536 179.409 176.870 0.005 0.000 1.076 17 L CA 0.919 55.763 54.840 0.007 0.000 0.761 17 L CB -0.376 41.687 42.059 0.007 0.000 0.921 17 L HN 0.118 nan 8.230 nan 0.000 0.444 18 R N 0.421 120.923 120.500 0.003 0.000 2.096 18 R HA -0.176 4.164 4.340 -0.000 0.000 0.235 18 R C 2.000 178.301 176.300 0.003 0.000 1.127 18 R CA 1.278 57.380 56.100 0.002 0.000 0.968 18 R CB -0.299 30.002 30.300 0.000 0.000 0.861 18 R HN 0.449 nan 8.270 nan 0.000 0.440 19 E N 0.129 120.331 120.200 0.003 0.000 2.268 19 E HA -0.099 4.251 4.350 -0.000 0.000 0.195 19 E C 1.483 178.085 176.600 0.004 0.000 0.995 19 E CA 0.527 56.929 56.400 0.003 0.000 0.836 19 E CB 0.195 29.897 29.700 0.003 0.000 0.763 19 E HN 0.113 nan 8.360 nan 0.000 0.491 20 R N -0.542 119.961 120.500 0.005 0.000 2.320 20 R HA 0.085 4.425 4.340 -0.000 0.000 0.211 20 R C 1.120 177.423 176.300 0.005 0.000 0.931 20 R CA 0.686 56.789 56.100 0.005 0.000 1.071 20 R CB 0.483 30.787 30.300 0.006 0.000 1.025 20 R HN 0.305 nan 8.270 nan 0.000 0.495 21 G N 0.819 109.622 108.800 0.004 0.000 2.176 21 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.253 21 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.253 21 G C 0.169 175.072 174.900 0.004 0.000 0.979 21 G CA -0.104 44.998 45.100 0.004 0.000 0.641 21 G HN 0.251 nan 8.290 nan 0.000 0.530 22 L N 0.947 122.173 121.223 0.005 0.000 2.426 22 L HA 0.408 4.748 4.340 -0.000 0.000 0.271 22 L C 0.922 177.795 176.870 0.005 0.000 1.169 22 L CA -0.313 54.530 54.840 0.005 0.000 0.836 22 L CB 0.964 43.027 42.059 0.007 0.000 1.112 22 L HN 0.295 nan 8.230 nan 0.000 0.465 23 E N 2.332 122.535 120.200 0.005 0.000 2.229 23 E HA 0.310 4.660 4.350 -0.000 0.000 0.283 23 E C -1.405 175.199 176.600 0.006 0.000 1.030 23 E CA -0.585 55.818 56.400 0.005 0.000 0.836 23 E CB 1.301 31.004 29.700 0.006 0.000 1.068 23 E HN 0.305 nan 8.360 nan 0.000 0.401 24 V N 5.157 125.073 119.914 0.004 0.000 2.357 24 V HA 0.233 4.353 4.120 -0.000 0.000 0.284 24 V C -0.144 175.953 176.094 0.005 0.000 1.018 24 V CA -0.638 61.664 62.300 0.004 0.000 0.841 24 V CB 1.304 33.127 31.823 -0.000 0.000 0.991 24 V HN 0.706 nan 8.190 nan 0.000 0.437 25 E N 3.754 123.961 120.200 0.011 0.000 2.134 25 E HA 0.593 4.943 4.350 -0.000 0.000 0.278 25 E C -1.501 175.113 176.600 0.022 0.000 0.959 25 E CA -0.431 55.980 56.400 0.018 0.000 0.783 25 E CB 1.851 31.566 29.700 0.025 0.000 1.095 25 E HN 0.510 nan 8.360 nan 0.000 0.399 26 V N 5.286 125.212 119.914 0.020 0.000 2.407 26 V HA 0.116 4.236 4.120 -0.000 0.000 0.291 26 V C -0.025 176.094 176.094 0.041 0.000 1.018 26 V CA -0.837 61.474 62.300 0.019 0.000 0.842 26 V CB 1.265 33.078 31.823 -0.017 0.000 0.996 26 V HN 0.700 nan 8.190 nan 0.000 0.426 27 H N 6.709 125.766 119.070 -0.022 0.000 2.767 27 H HA 0.341 4.897 4.556 0.000 0.000 0.316 27 H C 0.183 175.497 175.328 -0.022 0.000 1.059 27 H CA -0.435 55.605 56.048 -0.013 0.000 1.461 27 H CB 0.784 30.544 29.762 -0.003 0.000 1.475 27 H HN 0.756 nan 8.280 nan 0.000 0.531 28 R N 3.534 123.707 120.500 -0.545 0.000 2.540 28 R HA 0.604 4.944 4.340 -0.000 0.000 0.287 28 R C -0.497 175.501 176.300 -0.503 0.000 0.980 28 R CA -0.254 55.612 56.100 -0.390 0.000 0.966 28 R CB 1.506 31.674 30.300 -0.220 0.000 1.106 28 R HN 0.767 nan 8.270 nan 0.000 0.480 29 G N 0.667 109.316 108.800 -0.252 0.000 2.423 29 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.684 29 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.684 29 G C -0.571 174.254 174.900 -0.124 0.000 1.309 29 G CA -0.508 44.499 45.100 -0.156 0.000 0.950 29 G HN 0.456 nan 8.290 nan 0.000 0.587 30 L N -0.487 120.624 121.223 -0.188 0.000 2.529 30 L HA 0.557 4.897 4.340 -0.000 0.000 0.223 30 L C 0.165 176.657 176.870 -0.629 0.000 1.113 30 L CA 0.722 55.290 54.840 -0.454 0.000 0.861 30 L CB -0.430 41.216 42.059 -0.689 0.000 1.012 30 L HN 0.397 nan 8.230 nan 0.000 0.461 31 F N -1.191 118.824 119.950 0.108 0.000 2.565 31 F HA 0.550 5.077 4.527 -0.000 0.000 0.313 31 F C -0.427 175.484 175.800 0.185 0.000 1.091 31 F CA -1.060 57.009 58.000 0.114 0.000 0.915 31 F CB 1.650 40.695 39.000 0.074 0.000 1.208 31 F HN -0.434 nan 8.300 nan 0.000 0.453 32 L N 4.889 126.261 121.223 0.248 0.000 2.481 32 L HA 0.599 4.939 4.340 -0.000 0.000 0.255 32 L C -2.689 174.184 176.870 0.004 0.000 1.192 32 L CA -1.871 52.955 54.840 -0.023 0.000 0.924 32 L CB 0.446 42.376 42.059 -0.215 0.000 1.179 32 L HN 0.245 nan 8.230 nan 0.000 0.491 33 P HA 0.059 nan 4.420 nan 0.000 0.266 33 P C 0.547 177.840 177.300 -0.011 0.000 1.193 33 P CA 0.047 63.155 63.100 0.013 0.000 0.770 33 P CB 0.721 32.424 31.700 0.005 0.000 0.836 34 K N 2.541 122.941 120.400 -0.000 0.000 2.160 34 K HA -0.234 4.086 4.320 -0.000 0.000 0.206 34 K C 1.746 178.339 176.600 -0.012 0.000 1.047 34 K CA 1.720 58.005 56.287 -0.004 0.000 0.930 34 K CB -0.514 31.989 32.500 0.006 0.000 0.720 34 K HN 0.500 nan 8.250 nan 0.000 0.450 35 A N 1.030 123.844 122.820 -0.010 0.000 1.902 35 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 35 A C 2.012 179.587 177.584 -0.016 0.000 1.181 35 A CA 1.905 53.936 52.037 -0.009 0.000 0.623 35 A CB -0.544 18.453 19.000 -0.006 0.000 0.818 35 A HN 0.604 nan 8.150 nan 0.000 0.443 36 E N -0.698 119.485 120.200 -0.027 0.000 2.107 36 E HA -0.136 4.214 4.350 -0.000 0.000 0.191 36 E C 1.873 178.433 176.600 -0.067 0.000 0.982 36 E CA 0.975 57.349 56.400 -0.043 0.000 0.809 36 E CB -0.177 29.488 29.700 -0.059 0.000 0.756 36 E HN 0.444 nan 8.360 nan 0.000 0.459 37 L N 0.919 122.097 121.223 -0.074 0.000 2.017 37 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 37 L C 2.048 178.899 176.870 -0.033 0.000 1.073 37 L CA 1.648 56.449 54.840 -0.066 0.000 0.745 37 L CB -0.495 41.537 42.059 -0.045 0.000 0.894 37 L HN 0.237 nan 8.230 nan 0.000 0.432 38 L N -0.354 120.856 121.223 -0.021 0.000 2.042 38 L HA -0.265 4.075 4.340 -0.000 0.000 0.210 38 L C 2.715 179.580 176.870 -0.008 0.000 1.076 38 L CA 1.953 56.787 54.840 -0.010 0.000 0.749 38 L CB -0.696 41.359 42.059 -0.006 0.000 0.893 38 L HN 0.379 nan 8.230 nan 0.000 0.432 39 K N 0.372 120.766 120.400 -0.010 0.000 2.002 39 K HA -0.187 4.133 4.320 -0.000 0.000 0.209 39 K C 2.285 178.884 176.600 -0.002 0.000 1.048 39 K CA 1.439 57.723 56.287 -0.004 0.000 0.930 39 K CB -0.004 32.495 32.500 -0.001 0.000 0.714 39 K HN 0.215 nan 8.250 nan 0.000 0.438 40 R N 0.139 120.634 120.500 -0.007 0.000 2.148 40 R HA -0.048 4.292 4.340 -0.000 0.000 0.223 40 R C 2.255 178.555 176.300 0.000 0.000 1.088 40 R CA 0.865 56.965 56.100 -0.001 0.000 0.985 40 R CB -0.230 30.068 30.300 -0.004 0.000 0.880 40 R HN 0.125 nan 8.270 nan 0.000 0.451 41 V N 1.569 121.481 119.914 -0.004 0.000 2.871 41 V HA -0.078 4.042 4.120 -0.000 0.000 0.256 41 V C 0.863 176.958 176.094 0.002 0.000 1.082 41 V CA 0.677 62.977 62.300 -0.000 0.000 1.105 41 V CB -0.252 31.570 31.823 -0.001 0.000 0.713 41 V HN 0.238 nan 8.190 nan 0.000 0.473 42 E N -0.290 119.911 120.200 0.002 0.000 2.465 42 E HA 0.269 4.619 4.350 -0.000 0.000 0.260 42 E C 1.184 177.787 176.600 0.004 0.000 0.980 42 E CA 0.705 57.107 56.400 0.003 0.000 0.927 42 E CB 0.298 30.000 29.700 0.002 0.000 0.934 42 E HN 0.541 nan 8.360 nan 0.000 0.459 43 G N 2.539 111.342 108.800 0.004 0.000 2.179 43 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.260 43 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.260 43 G C 0.183 175.087 174.900 0.006 0.000 0.977 43 G CA 0.146 45.248 45.100 0.005 0.000 0.641 43 G HN 0.804 nan 8.290 nan 0.000 0.533 44 A N -0.578 122.245 122.820 0.006 0.000 2.363 44 A HA 0.759 5.079 4.320 -0.000 0.000 0.270 44 A C 1.301 178.889 177.584 0.007 0.000 1.121 44 A CA 0.566 52.608 52.037 0.007 0.000 0.800 44 A CB 1.659 20.664 19.000 0.008 0.000 1.052 44 A HN 1.256 nan 8.150 nan 0.000 0.493 45 V N 2.252 122.170 119.914 0.008 0.000 3.307 45 V HA 0.389 4.509 4.120 -0.000 0.000 0.253 45 V C 0.972 177.072 176.094 0.010 0.000 1.149 45 V CA 1.549 63.853 62.300 0.008 0.000 1.112 45 V CB -0.047 31.781 31.823 0.008 0.000 0.777 45 V HN 1.124 nan 8.190 nan 0.000 0.464 46 G N -0.179 108.628 108.800 0.012 0.000 2.659 46 G HA2 0.615 4.575 3.960 -0.000 0.000 0.296 46 G HA3 0.615 4.575 3.960 -0.000 0.000 0.296 46 G C -2.181 172.729 174.900 0.018 0.000 1.369 46 G CA -0.518 44.591 45.100 0.015 0.000 0.937 46 G HN 0.179 nan 8.290 nan 0.000 0.485 47 L N 0.680 121.916 121.223 0.023 0.000 2.464 47 L HA 0.727 5.067 4.340 -0.000 0.000 0.266 47 L C -1.275 175.619 176.870 0.042 0.000 0.965 47 L CA -0.631 54.225 54.840 0.028 0.000 0.833 47 L CB 1.950 44.023 42.059 0.024 0.000 1.296 47 L HN 0.472 nan 8.230 nan 0.000 0.405 48 I N 7.477 128.074 120.570 0.045 0.000 2.464 48 I HA 0.421 4.591 4.170 -0.000 0.000 0.277 48 I C -2.329 173.832 176.117 0.074 0.000 1.040 48 I CA -1.366 59.975 61.300 0.067 0.000 1.153 48 I CB 1.532 39.561 38.000 0.047 0.000 1.274 48 I HN 0.468 nan 8.210 nan 0.000 0.469 49 P HA 0.456 nan 4.420 nan 0.000 0.289 49 P C -0.635 176.780 177.300 0.193 0.000 1.300 49 P CA -0.277 62.903 63.100 0.134 0.000 0.828 49 P CB 1.988 33.779 31.700 0.152 0.000 1.235 50 T N -4.214 110.435 114.554 0.158 0.000 2.888 50 T HA 0.311 4.661 4.350 -0.000 0.000 0.288 50 T C 1.270 175.919 174.700 -0.086 0.000 1.063 50 T CA -0.422 61.746 62.100 0.112 0.000 1.010 50 T CB 0.479 69.392 68.868 0.075 0.000 1.214 50 T HN 0.213 nan 8.240 nan 0.000 0.533 51 V N -1.009 118.727 119.914 -0.296 0.000 3.026 51 V HA -0.010 4.110 4.120 -0.000 0.000 0.265 51 V C 1.839 177.763 176.094 -0.282 0.000 1.121 51 V CA 1.292 63.204 62.300 -0.647 0.000 1.142 51 V CB -1.145 30.472 31.823 -0.343 0.000 0.730 51 V HN 0.820 nan 8.190 nan 0.000 0.503 52 E N 0.709 120.848 120.200 -0.102 0.000 2.435 52 E HA 0.067 4.417 4.350 -0.000 0.000 0.195 52 E C -0.022 176.600 176.600 0.037 0.000 1.029 52 E CA 0.309 56.704 56.400 -0.009 0.000 0.865 52 E CB 0.012 29.719 29.700 0.011 0.000 0.833 52 E HN 0.753 nan 8.360 nan 0.000 0.510 53 D N 1.317 121.754 120.400 0.060 0.000 2.303 53 D HA 0.140 4.780 4.640 -0.000 0.000 0.236 53 D C 0.000 176.402 176.300 0.171 0.000 1.068 53 D CA -0.525 53.539 54.000 0.106 0.000 0.830 53 D CB 1.456 42.317 40.800 0.103 0.000 1.109 53 D HN -0.188 nan 8.370 nan 0.000 0.496 54 R N 2.942 123.512 120.500 0.118 0.000 2.220 54 R HA 0.156 4.496 4.340 -0.000 0.000 0.340 54 R C -0.617 175.729 176.300 0.075 0.000 1.076 54 R CA -0.294 55.874 56.100 0.114 0.000 0.920 54 R CB -0.140 30.207 30.300 0.078 0.000 1.062 54 R HN 0.296 nan 8.270 nan 0.000 0.469 55 I N 5.849 126.456 120.570 0.061 0.000 2.268 55 I HA 0.163 4.333 4.170 -0.000 0.000 0.290 55 I C -0.158 175.957 176.117 -0.004 0.000 1.125 55 I CA -0.683 60.628 61.300 0.017 0.000 1.236 55 I CB -0.551 37.444 38.000 -0.009 0.000 1.469 55 I HN 0.668 nan 8.210 nan 0.000 0.512 56 D N 3.944 124.348 120.400 0.006 0.000 2.549 56 D HA 0.473 5.113 4.640 -0.000 0.000 0.270 56 D C 1.196 177.494 176.300 -0.003 0.000 1.181 56 D CA -0.611 53.389 54.000 0.001 0.000 1.070 56 D CB 0.765 41.570 40.800 0.008 0.000 1.154 56 D HN 0.196 nan 8.370 nan 0.000 0.602 57 A N -0.552 122.266 122.820 -0.003 0.000 1.917 57 A HA -0.273 4.047 4.320 -0.000 0.000 0.219 57 A C 1.985 179.568 177.584 -0.001 0.000 1.182 57 A CA 2.149 54.184 52.037 -0.004 0.000 0.633 57 A CB -1.144 17.854 19.000 -0.003 0.000 0.819 57 A HN 0.765 nan 8.150 nan 0.000 0.448 58 E N -0.325 119.875 120.200 0.001 0.000 2.058 58 E HA -0.164 4.186 4.350 -0.000 0.000 0.194 58 E C 1.943 178.544 176.600 0.001 0.000 0.997 58 E CA 1.641 58.042 56.400 0.001 0.000 0.801 58 E CB -0.160 29.541 29.700 0.003 0.000 0.746 58 E HN 0.370 nan 8.360 nan 0.000 0.450 59 V N 0.972 120.887 119.914 0.002 0.000 2.295 59 V HA -0.309 3.811 4.120 -0.000 0.000 0.246 59 V C 2.446 178.540 176.094 0.001 0.000 1.049 59 V CA 2.024 64.325 62.300 0.002 0.000 1.024 59 V CB -0.456 31.370 31.823 0.005 0.000 0.648 59 V HN 0.367 nan 8.190 nan 0.000 0.447 60 M N -0.356 119.243 119.600 -0.001 0.000 2.086 60 M HA -0.192 4.288 4.480 -0.000 0.000 0.261 60 M C 2.009 178.308 176.300 -0.001 0.000 1.067 60 M CA 1.890 57.189 55.300 -0.002 0.000 1.116 60 M CB -0.652 31.945 32.600 -0.005 0.000 1.348 60 M HN 0.311 nan 8.290 nan 0.000 0.407 61 D N -0.189 120.210 120.400 -0.001 0.000 2.178 61 D HA -0.143 4.497 4.640 -0.000 0.000 0.201 61 D C 2.000 178.300 176.300 -0.000 0.000 0.980 61 D CA 1.069 55.069 54.000 -0.001 0.000 0.842 61 D CB -0.336 40.463 40.800 -0.001 0.000 0.948 61 D HN 0.133 nan 8.370 nan 0.000 0.472 62 R N 1.154 121.654 120.500 0.000 0.000 2.148 62 R HA 0.038 4.378 4.340 -0.000 0.000 0.227 62 R C 0.473 176.774 176.300 0.001 0.000 1.103 62 R CA 0.810 56.910 56.100 0.000 0.000 0.983 62 R CB -0.280 30.020 30.300 -0.000 0.000 0.874 62 R HN -0.017 nan 8.270 nan 0.000 0.451 63 A N 0.480 123.301 122.820 0.001 0.000 3.249 63 A HA 0.297 4.617 4.320 -0.000 0.000 0.297 63 A C 0.556 178.141 177.584 0.002 0.000 1.302 63 A CA -0.546 51.492 52.037 0.002 0.000 1.074 63 A CB -0.013 18.988 19.000 0.002 0.000 1.132 63 A HN 0.165 nan 8.150 nan 0.000 0.575 64 K N 0.431 120.832 120.400 0.001 0.000 2.127 64 K HA -0.174 4.146 4.320 -0.000 0.000 0.208 64 K C 1.610 178.211 176.600 0.001 0.000 1.047 64 K CA 1.943 58.231 56.287 0.001 0.000 0.927 64 K CB -0.038 32.463 32.500 0.001 0.000 0.716 64 K HN 0.537 nan 8.250 nan 0.000 0.450 65 G N -0.038 108.764 108.800 0.002 0.000 3.371 65 G HA2 0.114 4.074 3.960 -0.000 0.000 0.248 65 G HA3 0.114 4.074 3.960 -0.000 0.000 0.248 65 G C -0.366 174.536 174.900 0.003 0.000 1.161 65 G CA -0.490 44.612 45.100 0.003 0.000 0.796 65 G HN 0.083 nan 8.290 nan 0.000 0.539 66 L N 0.269 121.494 121.223 0.003 0.000 2.462 66 L HA 0.327 4.667 4.340 -0.000 0.000 0.272 66 L C 1.089 177.962 176.870 0.004 0.000 1.166 66 L CA 0.454 55.297 54.840 0.004 0.000 0.880 66 L CB 0.682 42.743 42.059 0.003 0.000 1.142 66 L HN 0.034 nan 8.230 nan 0.000 0.473 67 K N 3.651 124.055 120.400 0.005 0.000 2.370 67 K HA 0.291 4.611 4.320 -0.000 0.000 0.194 67 K C -0.655 175.949 176.600 0.006 0.000 1.070 67 K CA 0.189 56.480 56.287 0.005 0.000 0.998 67 K CB 0.924 33.428 32.500 0.006 0.000 0.911 67 K HN 0.448 nan 8.250 nan 0.000 0.533 68 V N 1.165 121.084 119.914 0.009 0.000 3.000 68 V HA 0.393 4.513 4.120 -0.000 0.000 0.300 68 V C -2.019 174.084 176.094 0.015 0.000 1.251 68 V CA -0.822 61.485 62.300 0.012 0.000 0.972 68 V CB 2.028 33.861 31.823 0.017 0.000 1.065 68 V HN 0.035 nan 8.190 nan 0.000 0.431 69 I N 6.172 126.751 120.570 0.014 0.000 2.428 69 I HA 0.574 4.744 4.170 -0.000 0.000 0.279 69 I C 0.482 176.619 176.117 0.035 0.000 1.040 69 I CA -0.460 60.851 61.300 0.019 0.000 1.171 69 I CB 1.623 39.622 38.000 -0.002 0.000 1.312 69 I HN 0.758 nan 8.210 nan 0.000 0.470 70 A N 5.856 128.709 122.820 0.054 0.000 2.650 70 A HA 0.348 4.668 4.320 -0.000 0.000 0.320 70 A C 0.163 177.816 177.584 0.115 0.000 1.466 70 A CA -0.314 51.770 52.037 0.078 0.000 1.099 70 A CB -0.353 18.691 19.000 0.074 0.000 1.136 70 A HN 0.754 nan 8.150 nan 0.000 0.532 71 C N 1.560 120.936 119.300 0.127 0.000 2.634 71 C HA 0.036 4.496 4.460 -0.000 0.000 0.418 71 C C 0.737 175.853 174.990 0.209 0.000 1.373 71 C CA 0.308 59.434 59.018 0.181 0.000 1.756 71 C CB -1.169 26.679 27.740 0.180 0.000 2.589 71 C HN 0.744 nan 8.230 nan 0.000 0.602 72 Y N 4.281 124.640 120.300 0.097 0.000 2.767 72 Y HA 0.433 4.983 4.550 -0.000 0.000 0.354 72 Y C 0.661 176.594 175.900 0.055 0.000 1.292 72 Y CA 0.204 58.338 58.100 0.057 0.000 1.749 72 Y CB -0.768 37.713 38.460 0.035 0.000 1.841 72 Y HN 0.922 nan 8.280 nan 0.000 0.454 73 S N -0.227 115.435 115.700 -0.064 0.000 2.688 73 S HA 0.115 4.585 4.470 -0.000 0.000 0.269 73 S C -0.513 174.100 174.600 0.022 0.000 1.060 73 S CA -0.351 57.807 58.200 -0.070 0.000 0.844 73 S CB 0.512 63.735 63.200 0.039 0.000 1.095 73 S HN 0.260 nan 8.310 nan 0.000 0.466 74 V N 0.965 120.892 119.914 0.022 0.000 2.599 74 V HA 0.374 4.494 4.120 -0.000 0.000 0.245 74 V C 1.203 177.448 176.094 0.252 0.000 1.046 74 V CA 1.945 64.299 62.300 0.090 0.000 1.065 74 V CB -0.585 31.252 31.823 0.023 0.000 0.703 74 V HN 1.277 nan 8.190 nan 0.000 0.464 75 G N -0.540 108.366 108.800 0.177 0.000 2.476 75 G HA2 0.433 4.393 3.960 -0.000 0.000 0.269 75 G HA3 0.433 4.393 3.960 -0.000 0.000 0.269 75 G C 0.032 175.086 174.900 0.257 0.000 1.195 75 G CA 0.444 45.656 45.100 0.188 0.000 0.843 75 G HN 1.077 nan 8.290 nan 0.000 0.545 76 V N -1.640 118.372 119.914 0.163 0.000 3.172 76 V HA 0.247 4.367 4.120 -0.000 0.000 0.343 76 V C 0.531 176.604 176.094 -0.036 0.000 1.429 76 V CA -0.124 62.183 62.300 0.011 0.000 1.149 76 V CB 0.466 32.229 31.823 -0.099 0.000 1.106 76 V HN 0.437 nan 8.190 nan 0.000 0.526 77 D N 2.178 122.665 120.400 0.146 0.000 2.263 77 D HA -0.140 4.500 4.640 -0.000 0.000 0.208 77 D C 1.881 178.248 176.300 0.111 0.000 0.971 77 D CA 1.936 55.997 54.000 0.103 0.000 0.867 77 D CB -0.135 40.736 40.800 0.118 0.000 0.929 77 D HN 0.879 nan 8.370 nan 0.000 0.492 78 H N -0.647 118.442 119.070 0.031 0.000 2.547 78 H HA 0.137 4.693 4.556 0.000 0.000 0.266 78 H C 0.255 175.598 175.328 0.025 0.000 0.988 78 H CA 0.044 56.111 56.048 0.032 0.000 1.147 78 H CB -0.367 29.421 29.762 0.042 0.000 1.365 78 H HN -0.122 nan 8.280 nan 0.000 0.589 79 V N 2.166 121.888 119.914 -0.320 0.000 2.459 79 V HA 0.061 4.181 4.120 -0.000 0.000 0.295 79 V C 0.090 176.115 176.094 -0.114 0.000 1.029 79 V CA -1.031 61.128 62.300 -0.235 0.000 0.874 79 V CB 2.144 33.780 31.823 -0.311 0.000 0.985 79 V HN 0.166 nan 8.190 nan 0.000 0.438 80 D N 4.147 124.507 120.400 -0.066 0.000 2.383 80 D HA 0.164 4.804 4.640 -0.000 0.000 0.245 80 D C 1.098 177.370 176.300 -0.047 0.000 1.263 80 D CA 0.123 54.098 54.000 -0.042 0.000 0.936 80 D CB 0.862 41.648 40.800 -0.024 0.000 1.053 80 D HN 0.489 nan 8.370 nan 0.000 0.507 81 L N 2.692 123.884 121.223 -0.052 0.000 2.083 81 L HA -0.147 4.193 4.340 -0.000 0.000 0.209 81 L C 2.188 179.037 176.870 -0.035 0.000 1.083 81 L CA 0.767 55.577 54.840 -0.050 0.000 0.752 81 L CB -0.186 41.840 42.059 -0.055 0.000 0.899 81 L HN 0.329 nan 8.230 nan 0.000 0.433 82 E N 0.510 120.694 120.200 -0.027 0.000 2.047 82 E HA -0.177 4.173 4.350 -0.000 0.000 0.191 82 E C 2.352 178.941 176.600 -0.018 0.000 0.987 82 E CA 1.405 57.793 56.400 -0.020 0.000 0.799 82 E CB -0.241 29.450 29.700 -0.015 0.000 0.752 82 E HN 0.450 nan 8.360 nan 0.000 0.449 83 A N 1.470 124.279 122.820 -0.018 0.000 1.933 83 A HA -0.095 4.225 4.320 -0.000 0.000 0.218 83 A C 2.392 179.967 177.584 -0.016 0.000 1.175 83 A CA 2.051 54.079 52.037 -0.015 0.000 0.628 83 A CB -0.484 18.507 19.000 -0.014 0.000 0.814 83 A HN 0.264 nan 8.150 nan 0.000 0.444 84 A N -0.538 122.269 122.820 -0.022 0.000 1.897 84 A HA -0.100 4.220 4.320 -0.000 0.000 0.215 84 A C 2.248 179.822 177.584 -0.017 0.000 1.181 84 A CA 1.487 53.512 52.037 -0.021 0.000 0.620 84 A CB -0.477 18.506 19.000 -0.029 0.000 0.821 84 A HN 0.526 nan 8.150 nan 0.000 0.443 85 R N 0.533 121.022 120.500 -0.018 0.000 2.073 85 R HA -0.189 4.151 4.340 -0.000 0.000 0.234 85 R C 2.013 178.306 176.300 -0.011 0.000 1.134 85 R CA 1.878 57.969 56.100 -0.015 0.000 0.952 85 R CB -0.339 29.951 30.300 -0.016 0.000 0.850 85 R HN 0.801 nan 8.270 nan 0.000 0.433 86 E N -0.322 119.872 120.200 -0.010 0.000 2.478 86 E HA -0.157 4.193 4.350 -0.000 0.000 0.198 86 E C 1.209 177.805 176.600 -0.006 0.000 1.046 86 E CA 0.684 57.080 56.400 -0.008 0.000 0.870 86 E CB 0.023 29.718 29.700 -0.007 0.000 0.818 86 E HN 0.334 nan 8.360 nan 0.000 0.527 87 R N 0.021 120.516 120.500 -0.007 0.000 2.397 87 R HA 0.158 4.498 4.340 -0.000 0.000 0.241 87 R C 0.721 177.018 176.300 -0.005 0.000 0.914 87 R CA 0.348 56.445 56.100 -0.006 0.000 1.071 87 R CB 0.907 31.204 30.300 -0.006 0.000 1.116 87 R HN 0.270 nan 8.270 nan 0.000 0.524 88 G N 2.043 110.839 108.800 -0.006 0.000 2.221 88 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.265 88 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.265 88 G C 0.025 174.922 174.900 -0.004 0.000 1.041 88 G CA 0.035 45.133 45.100 -0.005 0.000 0.807 88 G HN 0.252 nan 8.290 nan 0.000 0.502 89 I N 0.657 121.223 120.570 -0.007 0.000 2.336 89 I HA 0.412 4.582 4.170 -0.000 0.000 0.292 89 I C 0.640 176.752 176.117 -0.008 0.000 0.991 89 I CA -1.145 60.151 61.300 -0.006 0.000 1.227 89 I CB 1.047 39.042 38.000 -0.008 0.000 1.366 89 I HN -0.070 nan 8.210 nan 0.000 0.466 90 R N 4.962 125.460 120.500 -0.004 0.000 2.441 90 R HA 0.540 4.880 4.340 -0.000 0.000 0.284 90 R C -0.781 175.516 176.300 -0.006 0.000 1.070 90 R CA -0.651 55.447 56.100 -0.004 0.000 1.047 90 R CB 1.190 31.492 30.300 0.004 0.000 1.016 90 R HN 0.333 nan 8.270 nan 0.000 0.477 91 V N 2.225 122.131 119.914 -0.014 0.000 2.577 91 V HA 0.424 4.544 4.120 -0.000 0.000 0.303 91 V C 0.245 176.331 176.094 -0.012 0.000 1.042 91 V CA -0.658 61.630 62.300 -0.020 0.000 0.872 91 V CB 1.920 33.712 31.823 -0.051 0.000 0.998 91 V HN 1.007 nan 8.190 nan 0.000 0.423 92 T N 0.985 115.556 114.554 0.027 0.000 2.888 92 T HA 0.862 5.212 4.350 -0.000 0.000 0.288 92 T C -0.559 174.244 174.700 0.171 0.000 1.063 92 T CA -0.631 61.523 62.100 0.088 0.000 1.010 92 T CB 2.244 71.172 68.868 0.100 0.000 1.214 92 T HN 0.973 nan 8.240 nan 0.000 0.533 93 H N -2.076 117.003 119.070 0.016 0.000 3.015 93 H HA 0.717 5.273 4.556 -0.000 0.000 0.282 93 H C -0.832 174.498 175.328 0.004 0.000 1.508 93 H CA -0.958 55.101 56.048 0.019 0.000 1.209 93 H CB 1.297 31.070 29.762 0.019 0.000 1.869 93 H HN 0.749 nan 8.280 nan 0.000 0.591 94 T N -0.222 114.233 114.554 -0.166 0.000 3.390 94 T HA 0.357 4.707 4.350 -0.000 0.000 0.351 94 T C -2.800 171.697 174.700 -0.339 0.000 1.759 94 T CA -1.650 60.306 62.100 -0.240 0.000 1.561 94 T CB 0.221 68.987 68.868 -0.171 0.000 1.011 94 T HN 0.423 nan 8.240 nan 0.000 0.689 95 P HA 0.397 nan 4.420 nan 0.000 0.274 95 P C 1.198 178.389 177.300 -0.181 0.000 1.231 95 P CA 0.684 63.565 63.100 -0.365 0.000 0.790 95 P CB 1.011 32.448 31.700 -0.438 0.000 0.951 96 G N 1.012 109.744 108.800 -0.114 0.000 2.507 96 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.240 96 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.240 96 G C 1.117 175.977 174.900 -0.068 0.000 1.119 96 G CA 0.425 45.481 45.100 -0.074 0.000 0.664 96 G HN 0.514 nan 8.290 nan 0.000 0.516 97 V N 1.683 121.547 119.914 -0.084 0.000 2.453 97 V HA -0.076 4.044 4.120 -0.000 0.000 0.252 97 V C 2.418 178.474 176.094 -0.063 0.000 1.068 97 V CA 3.115 65.371 62.300 -0.073 0.000 1.070 97 V CB -0.190 31.579 31.823 -0.090 0.000 0.664 97 V HN 1.114 nan 8.190 nan 0.000 0.461 98 L N -2.188 118.994 121.223 -0.067 0.000 2.628 98 L HA 0.327 4.667 4.340 -0.000 0.000 0.229 98 L C 1.842 178.694 176.870 -0.028 0.000 1.137 98 L CA 1.113 55.923 54.840 -0.051 0.000 0.909 98 L CB -1.455 40.566 42.059 -0.063 0.000 1.137 98 L HN 0.015 nan 8.230 nan 0.000 0.470 99 T N -0.112 114.424 114.554 -0.029 0.000 2.622 99 T HA -0.147 4.203 4.350 -0.000 0.000 0.266 99 T C 1.701 176.390 174.700 -0.019 0.000 1.047 99 T CA 2.086 64.172 62.100 -0.023 0.000 1.159 99 T CB -0.109 68.742 68.868 -0.029 0.000 0.863 99 T HN 0.425 nan 8.240 nan 0.000 0.422 100 E N 1.208 121.397 120.200 -0.018 0.000 2.077 100 E HA -0.071 4.279 4.350 -0.000 0.000 0.193 100 E C 2.595 179.193 176.600 -0.002 0.000 0.989 100 E CA 1.234 57.628 56.400 -0.010 0.000 0.800 100 E CB -0.617 29.079 29.700 -0.008 0.000 0.746 100 E HN 0.514 nan 8.360 nan 0.000 0.452 101 A N 0.921 123.739 122.820 -0.004 0.000 1.902 101 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 101 A C 2.475 180.066 177.584 0.012 0.000 1.181 101 A CA 2.206 54.244 52.037 0.003 0.000 0.623 101 A CB -0.935 18.063 19.000 -0.005 0.000 0.818 101 A HN 0.260 nan 8.150 nan 0.000 0.443 102 T N 0.285 114.847 114.554 0.014 0.000 2.746 102 T HA 0.012 4.362 4.350 -0.000 0.000 0.267 102 T C 2.210 176.931 174.700 0.036 0.000 1.039 102 T CA 1.492 63.613 62.100 0.034 0.000 1.142 102 T CB -0.438 68.457 68.868 0.045 0.000 0.866 102 T HN 0.596 nan 8.240 nan 0.000 0.444 103 A N 2.035 124.862 122.820 0.011 0.000 1.902 103 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 103 A C 2.094 179.686 177.584 0.014 0.000 1.181 103 A CA 1.705 53.741 52.037 -0.001 0.000 0.623 103 A CB -0.634 18.350 19.000 -0.026 0.000 0.818 103 A HN 0.336 nan 8.150 nan 0.000 0.443 104 D N -0.438 119.972 120.400 0.018 0.000 2.117 104 D HA -0.135 4.505 4.640 -0.000 0.000 0.197 104 D C 1.808 178.121 176.300 0.020 0.000 0.987 104 D CA 1.307 55.322 54.000 0.024 0.000 0.829 104 D CB -0.417 40.398 40.800 0.025 0.000 0.961 104 D HN 0.381 nan 8.370 nan 0.000 0.460 105 L N 0.503 121.740 121.223 0.024 0.000 2.201 105 L HA -0.085 4.255 4.340 -0.000 0.000 0.212 105 L C 2.051 178.933 176.870 0.019 0.000 1.105 105 L CA 1.365 56.219 54.840 0.023 0.000 0.775 105 L CB -0.464 41.615 42.059 0.033 0.000 0.913 105 L HN -0.068 nan 8.230 nan 0.000 0.440 106 T N -0.220 114.353 114.554 0.031 0.000 2.777 106 T HA -0.113 4.237 4.350 -0.000 0.000 0.266 106 T C 1.847 176.540 174.700 -0.011 0.000 1.040 106 T CA 1.265 63.386 62.100 0.036 0.000 1.141 106 T CB -0.167 68.764 68.868 0.104 0.000 0.868 106 T HN 0.135 nan 8.240 nan 0.000 0.444 107 L N 0.965 122.171 121.223 -0.029 0.000 2.093 107 L HA 0.053 4.393 4.340 -0.000 0.000 0.208 107 L C 2.936 179.746 176.870 -0.100 0.000 1.085 107 L CA 1.500 56.282 54.840 -0.096 0.000 0.755 107 L CB -1.612 40.402 42.059 -0.075 0.000 0.904 107 L HN 0.252 nan 8.230 nan 0.000 0.435 108 A N -0.104 122.692 122.820 -0.041 0.000 1.902 108 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 108 A C 2.328 179.891 177.584 -0.035 0.000 1.181 108 A CA 1.383 53.404 52.037 -0.027 0.000 0.623 108 A CB -0.584 18.416 19.000 -0.000 0.000 0.818 108 A HN 0.384 nan 8.150 nan 0.000 0.443 109 L N -1.092 120.113 121.223 -0.030 0.000 2.093 109 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 109 L C 2.552 179.394 176.870 -0.045 0.000 1.085 109 L CA 1.029 55.852 54.840 -0.028 0.000 0.755 109 L CB -0.492 41.554 42.059 -0.021 0.000 0.904 109 L HN 0.493 nan 8.230 nan 0.000 0.435 110 L N 0.001 121.179 121.223 -0.074 0.000 2.017 110 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 110 L C 2.264 179.065 176.870 -0.115 0.000 1.073 110 L CA 1.810 56.589 54.840 -0.102 0.000 0.745 110 L CB -0.433 41.534 42.059 -0.153 0.000 0.894 110 L HN 0.099 nan 8.230 nan 0.000 0.432 111 L N -0.637 120.502 121.223 -0.139 0.000 2.093 111 L HA -0.103 4.237 4.340 -0.000 0.000 0.208 111 L C 2.682 179.521 176.870 -0.052 0.000 1.085 111 L CA 0.996 55.764 54.840 -0.120 0.000 0.755 111 L CB -0.912 41.072 42.059 -0.125 0.000 0.904 111 L HN 0.376 nan 8.230 nan 0.000 0.435 112 A N -0.332 122.468 122.820 -0.035 0.000 1.902 112 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 112 A C 2.316 179.905 177.584 0.009 0.000 1.181 112 A CA 1.848 53.879 52.037 -0.010 0.000 0.623 112 A CB -0.688 18.309 19.000 -0.006 0.000 0.818 112 A HN 0.190 nan 8.150 nan 0.000 0.443 113 V N -0.468 119.457 119.914 0.017 0.000 2.273 113 V HA -0.127 3.993 4.120 -0.000 0.000 0.242 113 V C 3.068 179.265 176.094 0.171 0.000 1.035 113 V CA 1.712 64.057 62.300 0.075 0.000 1.013 113 V CB -1.285 30.580 31.823 0.071 0.000 0.652 113 V HN 0.589 nan 8.190 nan 0.000 0.452 114 A N 0.024 122.888 122.820 0.073 0.000 1.917 114 A HA -0.213 4.107 4.320 -0.000 0.000 0.219 114 A C 2.083 179.680 177.584 0.020 0.000 1.182 114 A CA 1.726 53.749 52.037 -0.023 0.000 0.633 114 A CB -0.350 18.557 19.000 -0.155 0.000 0.819 114 A HN 0.431 nan 8.150 nan 0.000 0.448 115 R N -1.170 119.337 120.500 0.012 0.000 2.427 115 R HA 0.196 4.536 4.340 -0.000 0.000 0.262 115 R C -0.242 176.064 176.300 0.010 0.000 0.943 115 R CA 0.064 56.168 56.100 0.006 0.000 1.081 115 R CB -0.337 29.954 30.300 -0.015 0.000 1.166 115 R HN 0.643 nan 8.270 nan 0.000 0.534 116 R N -0.079 120.444 120.500 0.038 0.000 3.322 116 R HA -0.139 4.201 4.340 -0.000 0.000 0.253 116 R C 0.849 177.132 176.300 -0.027 0.000 0.987 116 R CA 0.381 56.482 56.100 0.003 0.000 0.666 116 R CB -2.425 27.864 30.300 -0.018 0.000 1.072 116 R HN -0.024 nan 8.270 nan 0.000 0.447 117 V N -0.586 119.318 119.914 -0.017 0.000 2.379 117 V HA -0.210 3.910 4.120 -0.000 0.000 0.245 117 V C 2.243 178.328 176.094 -0.014 0.000 1.044 117 V CA 1.999 64.286 62.300 -0.022 0.000 1.036 117 V CB -0.106 31.710 31.823 -0.011 0.000 0.664 117 V HN 0.386 nan 8.190 nan 0.000 0.453 118 V N -0.026 119.886 119.914 -0.003 0.000 2.358 118 V HA -0.266 3.854 4.120 -0.000 0.000 0.246 118 V C 2.438 178.537 176.094 0.009 0.000 1.047 118 V CA 2.269 64.573 62.300 0.007 0.000 1.035 118 V CB -0.528 31.303 31.823 0.014 0.000 0.658 118 V HN 0.633 nan 8.190 nan 0.000 0.452 119 E N 0.244 120.442 120.200 -0.003 0.000 2.106 119 E HA -0.151 4.199 4.350 -0.000 0.000 0.192 119 E C 2.278 178.881 176.600 0.005 0.000 0.984 119 E CA 1.192 57.592 56.400 -0.001 0.000 0.806 119 E CB -0.320 29.362 29.700 -0.030 0.000 0.750 119 E HN 0.593 nan 8.360 nan 0.000 0.458 120 G N 0.631 109.409 108.800 -0.037 0.000 2.408 120 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.217 120 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.217 120 G C 1.622 176.519 174.900 -0.004 0.000 1.150 120 G CA 0.771 45.831 45.100 -0.066 0.000 0.776 120 G HN 0.379 nan 8.290 nan 0.000 0.542 121 A N 1.185 124.005 122.820 0.000 0.000 1.902 121 A HA 0.288 4.608 4.320 -0.000 0.000 0.217 121 A C 2.784 180.400 177.584 0.053 0.000 1.181 121 A CA 2.163 54.211 52.037 0.019 0.000 0.623 121 A CB -0.703 18.307 19.000 0.017 0.000 0.818 121 A HN 0.725 nan 8.150 nan 0.000 0.443 122 A N -1.690 121.167 122.820 0.061 0.000 1.930 122 A HA -0.073 4.247 4.320 -0.000 0.000 0.217 122 A C 2.097 179.739 177.584 0.097 0.000 1.175 122 A CA 1.548 53.625 52.037 0.067 0.000 0.627 122 A CB -0.770 18.265 19.000 0.059 0.000 0.815 122 A HN 0.671 nan 8.150 nan 0.000 0.443 123 Y N 0.652 120.942 120.300 -0.017 0.000 2.128 123 Y HA -0.175 4.375 4.550 0.000 0.000 0.284 123 Y C 2.669 178.591 175.900 0.038 0.000 1.154 123 Y CA 1.589 59.683 58.100 -0.009 0.000 1.149 123 Y CB -0.450 37.977 38.460 -0.055 0.000 0.976 123 Y HN 0.307 nan 8.280 nan 0.000 0.505 124 A N 0.060 122.976 122.820 0.161 0.000 1.929 124 A HA -0.133 4.187 4.320 -0.000 0.000 0.216 124 A C 2.358 180.015 177.584 0.121 0.000 1.176 124 A CA 1.450 53.599 52.037 0.186 0.000 0.628 124 A CB -0.691 18.429 19.000 0.200 0.000 0.816 124 A HN 0.490 nan 8.150 nan 0.000 0.444 125 R N -0.237 120.311 120.500 0.079 0.000 2.096 125 R HA -0.126 4.214 4.340 -0.000 0.000 0.235 125 R C 0.452 176.765 176.300 0.022 0.000 1.127 125 R CA 1.526 57.659 56.100 0.054 0.000 0.968 125 R CB -0.177 30.149 30.300 0.044 0.000 0.861 125 R HN 0.402 nan 8.270 nan 0.000 0.440 126 D N -0.810 119.585 120.400 -0.008 0.000 2.336 126 D HA 0.056 4.696 4.640 -0.000 0.000 0.229 126 D C 0.740 176.999 176.300 -0.067 0.000 1.061 126 D CA 0.934 54.911 54.000 -0.038 0.000 0.875 126 D CB 0.395 41.164 40.800 -0.052 0.000 0.904 126 D HN 0.487 nan 8.370 nan 0.000 0.525 127 G N 1.102 109.871 108.800 -0.052 0.000 2.176 127 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.252 127 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.252 127 G C 0.868 175.697 174.900 -0.117 0.000 1.024 127 G CA 0.203 45.273 45.100 -0.050 0.000 0.755 127 G HN 0.428 nan 8.290 nan 0.000 0.507 128 L N -1.859 119.193 121.223 -0.285 0.000 2.585 128 L HA 0.286 4.626 4.340 -0.000 0.000 0.226 128 L C 1.445 178.117 176.870 -0.331 0.000 1.113 128 L CA -0.492 54.061 54.840 -0.478 0.000 0.876 128 L CB 0.119 41.580 42.059 -0.997 0.000 1.072 128 L HN 0.343 nan 8.230 nan 0.000 0.468 129 W N 2.912 124.027 121.300 -0.308 0.000 2.585 129 W HA 0.142 4.802 4.660 0.000 0.000 0.337 129 W C 0.814 177.357 176.519 0.039 0.000 1.226 129 W CA -0.657 56.707 57.345 0.030 0.000 1.463 129 W CB 0.408 29.935 29.460 0.111 0.000 1.458 129 W HN -0.090 nan 8.180 nan 0.000 0.458 130 K N 3.872 124.417 120.400 0.241 0.000 2.365 130 K HA 0.432 4.752 4.320 -0.000 0.000 0.195 130 K C 0.207 176.840 176.600 0.055 0.000 1.079 130 K CA 0.497 56.818 56.287 0.057 0.000 0.979 130 K CB 0.578 33.122 32.500 0.072 0.000 0.929 130 K HN 0.313 nan 8.250 nan 0.000 0.523 131 A N 0.153 123.120 122.820 0.244 0.000 2.567 131 A HA 0.388 4.708 4.320 -0.000 0.000 0.291 131 A C -2.116 175.771 177.584 0.506 0.000 1.048 131 A CA -0.902 51.310 52.037 0.292 0.000 0.661 131 A CB 0.043 19.183 19.000 0.233 0.000 1.288 131 A HN 0.205 nan 8.150 nan 0.000 0.424 132 W N 1.947 123.434 121.300 0.311 0.000 2.218 132 W HA 0.613 5.272 4.660 -0.000 0.000 0.326 132 W C -0.092 176.580 176.519 0.254 0.000 1.276 132 W CA 1.007 58.526 57.345 0.291 0.000 1.210 132 W CB 0.457 30.042 29.460 0.207 0.000 1.143 132 W HN 0.779 nan 8.180 nan 0.000 0.563 133 H N 6.080 124.868 119.070 -0.470 0.000 2.974 133 H HA 0.196 4.752 4.556 -0.000 0.000 0.366 133 H C -1.998 172.757 175.328 -0.955 0.000 1.155 133 H CA -1.537 54.264 56.048 -0.411 0.000 1.186 133 H CB 2.483 32.151 29.762 -0.158 0.000 1.799 133 H HN 0.163 nan 8.280 nan 0.000 0.541 134 P HA -0.096 nan 4.420 nan 0.000 0.218 134 P C 0.307 177.444 177.300 -0.272 0.000 1.146 134 P CA 1.328 64.092 63.100 -0.559 0.000 0.813 134 P CB 0.356 31.893 31.700 -0.272 0.000 0.778 135 E N -1.467 118.742 120.200 0.014 0.000 2.476 135 E HA 0.093 4.443 4.350 -0.000 0.000 0.196 135 E C -0.010 176.546 176.600 -0.073 0.000 1.029 135 E CA -0.463 55.954 56.400 0.029 0.000 0.896 135 E CB -0.024 29.749 29.700 0.121 0.000 1.012 135 E HN 0.101 nan 8.360 nan 0.000 0.475 136 L N 1.286 122.409 121.223 -0.167 0.000 2.369 136 L HA 0.077 4.417 4.340 -0.000 0.000 0.279 136 L C 0.163 176.857 176.870 -0.294 0.000 1.108 136 L CA 0.374 55.053 54.840 -0.268 0.000 0.852 136 L CB -0.045 41.827 42.059 -0.311 0.000 1.169 136 L HN 0.184 nan 8.230 nan 0.000 0.452 137 L N 5.385 126.434 121.223 -0.290 0.000 3.678 137 L HA -0.268 4.072 4.340 -0.000 0.000 0.425 137 L C -0.024 176.763 176.870 -0.139 0.000 1.240 137 L CA 0.102 54.799 54.840 -0.239 0.000 0.876 137 L CB -1.549 40.325 42.059 -0.308 0.000 1.766 137 L HN 0.533 nan 8.230 nan 0.000 0.917 138 L N 0.374 121.537 121.223 -0.100 0.000 2.540 138 L HA 0.207 4.547 4.340 -0.000 0.000 0.276 138 L C 1.365 178.251 176.870 0.027 0.000 1.212 138 L CA 0.950 55.763 54.840 -0.044 0.000 0.893 138 L CB 0.362 42.404 42.059 -0.028 0.000 1.138 138 L HN 0.353 nan 8.230 nan 0.000 0.491 139 G N 3.602 112.420 108.800 0.030 0.000 3.107 139 G HA2 0.539 4.499 3.960 -0.000 0.000 0.232 139 G HA3 0.539 4.499 3.960 -0.000 0.000 0.232 139 G C -1.265 173.605 174.900 -0.049 0.000 1.339 139 G CA -0.726 44.424 45.100 0.084 0.000 1.033 139 G HN 0.431 nan 8.290 nan 0.000 0.567 140 L N 1.355 122.437 121.223 -0.235 0.000 2.280 140 L HA 0.343 4.683 4.340 -0.000 0.000 0.287 140 L C -0.820 175.918 176.870 -0.219 0.000 1.023 140 L CA -0.761 53.856 54.840 -0.372 0.000 0.819 140 L CB 1.252 42.818 42.059 -0.822 0.000 1.212 140 L HN 0.392 nan 8.230 nan 0.000 0.420 141 D N 4.807 125.122 120.400 -0.141 0.000 2.389 141 D HA 0.097 4.737 4.640 -0.000 0.000 0.247 141 D C 0.972 177.217 176.300 -0.091 0.000 1.128 141 D CA 0.004 53.955 54.000 -0.081 0.000 0.884 141 D CB 2.115 42.888 40.800 -0.045 0.000 1.194 141 D HN 0.530 nan 8.370 nan 0.000 0.441 142 L N 1.298 122.489 121.223 -0.054 0.000 2.446 142 L HA -0.035 4.305 4.340 -0.000 0.000 0.219 142 L C 0.643 177.508 176.870 -0.008 0.000 1.116 142 L CA 0.192 55.003 54.840 -0.049 0.000 0.844 142 L CB -0.072 41.962 42.059 -0.042 0.000 0.970 142 L HN 0.152 nan 8.230 nan 0.000 0.457 143 Q N 0.685 120.493 119.800 0.013 0.000 2.263 143 Q HA 0.251 4.591 4.340 -0.000 0.000 0.289 143 Q C 1.202 177.202 176.000 0.000 0.000 1.061 143 Q CA 1.204 57.019 55.803 0.019 0.000 0.927 143 Q CB 0.183 28.932 28.738 0.019 0.000 1.154 143 Q HN 0.363 nan 8.270 nan 0.000 0.378 144 G N 1.583 110.386 108.800 0.006 0.000 2.234 144 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.260 144 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.260 144 G C 0.038 174.930 174.900 -0.012 0.000 0.987 144 G CA -0.016 45.083 45.100 -0.002 0.000 0.625 144 G HN 0.458 nan 8.290 nan 0.000 0.532 145 L N 1.063 122.272 121.223 -0.024 0.000 2.453 145 L HA 0.504 4.844 4.340 -0.000 0.000 0.261 145 L C 0.676 177.527 176.870 -0.032 0.000 1.179 145 L CA -0.113 54.703 54.840 -0.040 0.000 0.813 145 L CB 0.940 42.958 42.059 -0.067 0.000 1.110 145 L HN 0.102 nan 8.230 nan 0.000 0.466 146 T N 2.764 117.296 114.554 -0.036 0.000 2.767 146 T HA 0.419 4.769 4.350 -0.000 0.000 0.284 146 T C -0.484 174.192 174.700 -0.041 0.000 0.973 146 T CA -0.374 61.707 62.100 -0.031 0.000 0.996 146 T CB 1.302 70.157 68.868 -0.021 0.000 0.927 146 T HN 0.220 nan 8.240 nan 0.000 0.456 147 L N 3.683 124.880 121.223 -0.044 0.000 2.282 147 L HA 0.759 5.099 4.340 -0.000 0.000 0.288 147 L C 0.209 177.062 176.870 -0.028 0.000 1.033 147 L CA -0.054 54.759 54.840 -0.045 0.000 0.807 147 L CB 0.740 42.763 42.059 -0.060 0.000 1.209 147 L HN 0.686 nan 8.230 nan 0.000 0.423 148 G N 6.235 115.030 108.800 -0.008 0.000 2.437 148 G HA2 0.570 4.530 3.960 -0.000 0.000 0.315 148 G HA3 0.570 4.530 3.960 -0.000 0.000 0.315 148 G C -1.200 173.736 174.900 0.060 0.000 1.210 148 G CA -0.535 44.578 45.100 0.023 0.000 0.943 148 G HN 0.581 nan 8.290 nan 0.000 0.471 149 L N 2.378 123.672 121.223 0.119 0.000 2.275 149 L HA 0.361 4.701 4.340 -0.000 0.000 0.288 149 L C 0.069 177.065 176.870 0.209 0.000 1.046 149 L CA -0.938 54.012 54.840 0.182 0.000 0.805 149 L CB 1.988 44.163 42.059 0.194 0.000 1.193 149 L HN 0.171 nan 8.230 nan 0.000 0.426 150 V N 3.319 123.330 119.914 0.162 0.000 2.339 150 V HA 0.704 4.824 4.120 -0.000 0.000 0.261 150 V C 0.694 176.892 176.094 0.175 0.000 1.058 150 V CA -0.113 62.287 62.300 0.167 0.000 0.897 150 V CB 0.034 31.914 31.823 0.095 0.000 1.052 150 V HN 0.994 nan 8.190 nan 0.000 0.480 151 G N 5.421 114.338 108.800 0.195 0.000 2.911 151 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.686 151 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.686 151 G C -0.763 174.246 174.900 0.182 0.000 1.136 151 G CA -0.743 44.458 45.100 0.167 0.000 0.764 151 G HN 0.424 nan 8.290 nan 0.000 0.626 152 M N 2.537 122.210 119.600 0.123 0.000 3.731 152 M HA 0.293 4.773 4.480 -0.000 0.000 0.442 152 M C 1.122 177.410 176.300 -0.020 0.000 1.776 152 M CA -0.023 55.292 55.300 0.026 0.000 0.646 152 M CB 0.323 32.877 32.600 -0.076 0.000 1.439 152 M HN 1.053 nan 8.290 nan 0.000 0.523 153 G N 0.696 109.499 108.800 0.005 0.000 2.468 153 G HA2 0.220 4.180 3.960 -0.000 0.000 0.264 153 G HA3 0.220 4.180 3.960 -0.000 0.000 0.264 153 G C 0.918 175.793 174.900 -0.042 0.000 1.460 153 G CA -0.270 44.825 45.100 -0.009 0.000 1.060 153 G HN 0.492 nan 8.290 nan 0.000 0.543 154 R N -1.202 119.278 120.500 -0.033 0.000 2.092 154 R HA 0.003 4.343 4.340 -0.000 0.000 0.231 154 R C 2.550 178.807 176.300 -0.071 0.000 1.119 154 R CA 0.866 56.939 56.100 -0.045 0.000 0.970 154 R CB -0.321 29.960 30.300 -0.031 0.000 0.864 154 R HN 0.471 nan 8.270 nan 0.000 0.440 155 I N -0.111 120.413 120.570 -0.077 0.000 2.202 155 I HA -0.167 4.003 4.170 -0.000 0.000 0.242 155 I C 2.527 178.459 176.117 -0.309 0.000 1.091 155 I CA 1.429 62.650 61.300 -0.131 0.000 1.368 155 I CB -0.682 37.281 38.000 -0.062 0.000 1.058 155 I HN 0.298 nan 8.210 nan 0.000 0.410 156 G N 0.003 108.589 108.800 -0.357 0.000 2.442 156 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.219 156 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.219 156 G C 1.573 176.328 174.900 -0.242 0.000 1.141 156 G CA 0.447 45.272 45.100 -0.458 0.000 0.763 156 G HN 0.410 nan 8.290 nan 0.000 0.554 157 Q N -0.017 119.699 119.800 -0.140 0.000 2.119 157 Q HA 0.086 4.426 4.340 -0.000 0.000 0.201 157 Q C 2.985 178.955 176.000 -0.051 0.000 0.972 157 Q CA 1.032 56.798 55.803 -0.061 0.000 0.847 157 Q CB -0.187 28.528 28.738 -0.039 0.000 0.903 157 Q HN 0.489 nan 8.270 nan 0.000 0.433 158 A N 0.176 122.949 122.820 -0.080 0.000 1.969 158 A HA -0.102 4.218 4.320 -0.000 0.000 0.218 158 A C 2.252 179.801 177.584 -0.058 0.000 1.169 158 A CA 1.012 53.017 52.037 -0.054 0.000 0.635 158 A CB -0.425 18.543 19.000 -0.054 0.000 0.810 158 A HN 0.200 nan 8.150 nan 0.000 0.445 159 V N -0.226 119.615 119.914 -0.121 0.000 2.427 159 V HA -0.198 3.922 4.120 -0.000 0.000 0.248 159 V C 3.022 179.072 176.094 -0.074 0.000 1.051 159 V CA 1.735 63.973 62.300 -0.104 0.000 1.048 159 V CB -1.091 30.621 31.823 -0.184 0.000 0.666 159 V HN 0.598 nan 8.190 nan 0.000 0.456 160 A N 0.027 122.783 122.820 -0.107 0.000 1.902 160 A HA -0.263 4.057 4.320 -0.000 0.000 0.217 160 A C 2.352 179.908 177.584 -0.048 0.000 1.181 160 A CA 2.161 54.108 52.037 -0.150 0.000 0.623 160 A CB -0.515 18.316 19.000 -0.282 0.000 0.818 160 A HN 0.508 nan 8.150 nan 0.000 0.443 161 K N -0.273 120.138 120.400 0.020 0.000 2.032 161 K HA -0.210 4.110 4.320 -0.000 0.000 0.209 161 K C 2.236 178.875 176.600 0.064 0.000 1.048 161 K CA 1.723 58.046 56.287 0.060 0.000 0.927 161 K CB -0.204 32.325 32.500 0.049 0.000 0.712 161 K HN 0.466 nan 8.250 nan 0.000 0.441 162 R N -0.065 120.478 120.500 0.072 0.000 2.075 162 R HA -0.044 4.296 4.340 -0.000 0.000 0.232 162 R C 2.462 178.922 176.300 0.267 0.000 1.126 162 R CA 1.192 57.385 56.100 0.154 0.000 0.963 162 R CB -0.383 30.010 30.300 0.156 0.000 0.858 162 R HN 0.261 nan 8.270 nan 0.000 0.435 163 A N 1.282 124.193 122.820 0.150 0.000 1.940 163 A HA -0.139 4.181 4.320 -0.000 0.000 0.219 163 A C 2.149 179.834 177.584 0.168 0.000 1.176 163 A CA 1.222 53.346 52.037 0.146 0.000 0.631 163 A CB -0.574 18.424 19.000 -0.004 0.000 0.814 163 A HN 0.188 nan 8.150 nan 0.000 0.446 164 L N -0.886 120.393 121.223 0.095 0.000 2.083 164 L HA -0.198 4.142 4.340 -0.000 0.000 0.209 164 L C 2.988 179.899 176.870 0.069 0.000 1.083 164 L CA 0.997 55.882 54.840 0.074 0.000 0.752 164 L CB -0.516 41.587 42.059 0.073 0.000 0.899 164 L HN 0.431 nan 8.230 nan 0.000 0.433 165 A N -0.579 122.274 122.820 0.055 0.000 2.067 165 A HA -0.130 4.190 4.320 -0.000 0.000 0.219 165 A C 1.780 179.252 177.584 -0.185 0.000 1.158 165 A CA 1.158 53.147 52.037 -0.082 0.000 0.661 165 A CB -0.630 18.274 19.000 -0.161 0.000 0.801 165 A HN 0.384 nan 8.150 nan 0.000 0.452 166 F N -0.697 119.244 119.950 -0.014 0.000 2.797 166 F HA 0.332 4.859 4.527 -0.000 0.000 0.302 166 F C 1.769 177.557 175.800 -0.019 0.000 1.130 166 F CA 0.709 58.698 58.000 -0.018 0.000 1.387 166 F CB 0.170 39.155 39.000 -0.024 0.000 1.107 166 F HN 0.344 nan 8.300 nan 0.000 0.577 167 G N 0.616 109.478 108.800 0.104 0.000 2.136 167 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.242 167 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.242 167 G C 0.266 175.201 174.900 0.059 0.000 0.989 167 G CA -0.213 44.924 45.100 0.061 0.000 0.682 167 G HN 0.236 nan 8.290 nan 0.000 0.522 168 M N -0.501 119.141 119.600 0.071 0.000 2.359 168 M HA 0.464 4.944 4.480 -0.000 0.000 0.322 168 M C 0.803 177.112 176.300 0.016 0.000 1.166 168 M CA -0.619 54.699 55.300 0.030 0.000 1.067 168 M CB 1.239 33.848 32.600 0.015 0.000 1.523 168 M HN 0.264 nan 8.290 nan 0.000 0.467 169 R N 0.909 121.410 120.500 0.001 0.000 2.486 169 R HA 0.660 5.000 4.340 -0.000 0.000 0.286 169 R C -1.761 174.519 176.300 -0.034 0.000 0.999 169 R CA -0.507 55.596 56.100 0.006 0.000 0.993 169 R CB 1.120 31.430 30.300 0.016 0.000 1.084 169 R HN 0.574 nan 8.270 nan 0.000 0.487 170 V N 5.408 125.286 119.914 -0.060 0.000 2.540 170 V HA 0.479 4.599 4.120 -0.000 0.000 0.302 170 V C -0.427 175.640 176.094 -0.045 0.000 1.035 170 V CA -0.581 61.611 62.300 -0.180 0.000 0.873 170 V CB 1.634 33.093 31.823 -0.607 0.000 0.992 170 V HN 0.695 nan 8.190 nan 0.000 0.428 171 V N 3.119 123.045 119.914 0.019 0.000 3.078 171 V HA 0.915 5.035 4.120 -0.000 0.000 0.311 171 V C -1.257 174.968 176.094 0.219 0.000 1.138 171 V CA -0.820 61.565 62.300 0.141 0.000 1.007 171 V CB 1.942 33.795 31.823 0.051 0.000 1.045 171 V HN 1.024 nan 8.190 nan 0.000 0.432 172 Y N -0.072 120.280 120.300 0.087 0.000 2.638 172 Y HA 0.883 5.433 4.550 -0.000 0.000 0.335 172 Y C -1.121 174.826 175.900 0.079 0.000 1.155 172 Y CA -1.006 57.155 58.100 0.101 0.000 1.046 172 Y CB 1.577 40.131 38.460 0.158 0.000 1.303 172 Y HN 1.098 nan 8.280 nan 0.000 0.460 173 H N 1.418 120.491 119.070 0.005 0.000 2.717 173 H HA 0.917 5.473 4.556 -0.000 0.000 0.366 173 H C -1.592 173.840 175.328 0.173 0.000 1.132 173 H CA -0.080 55.863 56.048 -0.175 0.000 1.180 173 H CB 1.901 31.559 29.762 -0.173 0.000 1.678 173 H HN 1.186 nan 8.280 nan 0.000 0.537 174 A N 4.336 126.864 122.820 -0.485 0.000 2.599 174 A HA 0.339 4.659 4.320 -0.000 0.000 0.290 174 A C 0.492 177.977 177.584 -0.165 0.000 1.101 174 A CA -0.583 51.371 52.037 -0.138 0.000 0.674 174 A CB 1.204 20.375 19.000 0.284 0.000 1.277 174 A HN 0.776 nan 8.150 nan 0.000 0.419 175 R N -0.609 119.876 120.500 -0.026 0.000 2.127 175 R HA -0.050 4.290 4.340 -0.000 0.000 0.238 175 R C 0.347 176.714 176.300 0.112 0.000 1.134 175 R CA 2.115 58.241 56.100 0.042 0.000 0.975 175 R CB -0.009 30.319 30.300 0.046 0.000 0.865 175 R HN 0.779 nan 8.270 nan 0.000 0.447 176 T N -0.701 113.906 114.554 0.088 0.000 2.883 176 T HA 0.450 4.800 4.350 -0.000 0.000 0.301 176 T C -2.813 171.722 174.700 -0.275 0.000 1.158 176 T CA -1.951 60.114 62.100 -0.058 0.000 1.007 176 T CB 1.926 70.759 68.868 -0.059 0.000 1.186 176 T HN -0.122 nan 8.240 nan 0.000 0.499 177 P HA 0.344 nan 4.420 nan 0.000 0.271 177 P C -0.858 176.346 177.300 -0.161 0.000 1.233 177 P CA -0.379 62.249 63.100 -0.787 0.000 0.789 177 P CB 0.430 31.670 31.700 -0.766 0.000 0.951 178 K N 1.455 121.888 120.400 0.055 0.000 2.340 178 K HA 0.378 4.698 4.320 -0.000 0.000 0.244 178 K C -2.326 174.251 176.600 -0.037 0.000 0.973 178 K CA -2.051 54.227 56.287 -0.014 0.000 0.828 178 K CB 0.838 33.274 32.500 -0.107 0.000 1.226 178 K HN 0.305 nan 8.250 nan 0.000 0.437 179 P HA 0.203 nan 4.420 nan 0.000 0.226 179 P C -0.715 176.513 177.300 -0.119 0.000 1.783 179 P CA 0.084 63.138 63.100 -0.077 0.000 0.980 179 P CB -0.095 31.564 31.700 -0.068 0.000 1.967 180 L N 2.125 123.266 121.223 -0.137 0.000 2.309 180 L HA 0.495 4.835 4.340 -0.000 0.000 0.261 180 L C -1.021 175.685 176.870 -0.273 0.000 1.021 180 L CA -2.074 52.589 54.840 -0.296 0.000 0.823 180 L CB 2.297 44.100 42.059 -0.425 0.000 1.366 180 L HN -0.155 nan 8.230 nan 0.000 0.423 181 P HA 0.024 nan 4.420 nan 0.000 0.245 181 P C -0.429 176.807 177.300 -0.107 0.000 1.206 181 P CA 0.429 63.370 63.100 -0.265 0.000 0.781 181 P CB 0.140 31.689 31.700 -0.253 0.000 0.994 182 Y N 1.374 121.778 120.300 0.175 0.000 2.336 182 Y HA 0.334 4.884 4.550 0.000 0.000 0.331 182 Y C -1.771 174.309 175.900 0.301 0.000 1.211 182 Y CA -3.593 54.652 58.100 0.242 0.000 1.346 182 Y CB -1.477 37.170 38.460 0.311 0.000 1.271 182 Y HN -0.121 nan 8.280 nan 0.000 0.538 183 P HA -0.014 nan 4.420 nan 0.000 0.267 183 P C -0.896 176.448 177.300 0.074 0.000 1.205 183 P CA 0.019 63.231 63.100 0.186 0.000 0.765 183 P CB 0.192 31.959 31.700 0.112 0.000 0.828 184 F N 5.197 125.040 119.950 -0.178 0.000 2.411 184 F HA 0.437 4.964 4.527 0.000 0.000 0.355 184 F C -0.922 174.731 175.800 -0.244 0.000 1.117 184 F CA -0.313 57.396 58.000 -0.485 0.000 1.139 184 F CB 0.198 39.009 39.000 -0.315 0.000 1.120 184 F HN 0.104 nan 8.300 nan 0.000 0.493 185 L N 4.441 125.186 121.223 -0.797 0.000 2.301 185 L HA 0.546 4.886 4.340 -0.000 0.000 0.264 185 L C 0.055 176.614 176.870 -0.520 0.000 1.016 185 L CA -1.250 53.283 54.840 -0.511 0.000 0.821 185 L CB 2.123 44.023 42.059 -0.265 0.000 1.346 185 L HN 0.635 nan 8.230 nan 0.000 0.429 186 S N 0.126 115.627 115.700 -0.331 0.000 2.614 186 S HA 0.163 4.633 4.470 -0.000 0.000 0.265 186 S C 0.719 175.004 174.600 -0.524 0.000 1.303 186 S CA -0.561 57.449 58.200 -0.318 0.000 1.000 186 S CB 1.082 64.159 63.200 -0.205 0.000 0.935 186 S HN 0.580 nan 8.310 nan 0.000 0.551 187 L N 0.882 121.532 121.223 -0.956 0.000 2.083 187 L HA 0.002 4.342 4.340 -0.000 0.000 0.209 187 L C 2.221 178.900 176.870 -0.318 0.000 1.083 187 L CA 1.971 56.386 54.840 -0.708 0.000 0.752 187 L CB -1.300 40.379 42.059 -0.634 0.000 0.899 187 L HN 0.817 nan 8.230 nan 0.000 0.433 188 E N -0.206 119.843 120.200 -0.252 0.000 2.051 188 E HA -0.188 4.162 4.350 -0.000 0.000 0.192 188 E C 2.180 178.708 176.600 -0.120 0.000 0.991 188 E CA 1.443 57.756 56.400 -0.145 0.000 0.799 188 E CB -0.273 29.361 29.700 -0.110 0.000 0.748 188 E HN 0.446 nan 8.360 nan 0.000 0.449 189 E N 0.288 120.407 120.200 -0.136 0.000 2.106 189 E HA -0.112 4.238 4.350 -0.000 0.000 0.192 189 E C 2.223 178.765 176.600 -0.097 0.000 0.984 189 E CA 0.339 56.677 56.400 -0.102 0.000 0.806 189 E CB -0.311 29.325 29.700 -0.107 0.000 0.750 189 E HN 0.267 nan 8.360 nan 0.000 0.458 190 L N 0.566 121.713 121.223 -0.127 0.000 2.012 190 L HA -0.171 4.169 4.340 -0.000 0.000 0.210 190 L C 2.324 179.155 176.870 -0.065 0.000 1.073 190 L CA 1.088 55.873 54.840 -0.091 0.000 0.748 190 L CB -0.197 41.807 42.059 -0.092 0.000 0.891 190 L HN 0.105 nan 8.230 nan 0.000 0.431 191 L N -0.391 120.789 121.223 -0.073 0.000 2.131 191 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 191 L C 2.476 179.329 176.870 -0.028 0.000 1.092 191 L CA 1.391 56.203 54.840 -0.046 0.000 0.759 191 L CB -0.460 41.572 42.059 -0.045 0.000 0.903 191 L HN 0.276 nan 8.230 nan 0.000 0.435 192 K N -0.519 119.862 120.400 -0.032 0.000 2.305 192 K HA -0.113 4.207 4.320 -0.000 0.000 0.199 192 K C 1.871 178.459 176.600 -0.020 0.000 1.047 192 K CA 0.659 56.935 56.287 -0.017 0.000 0.976 192 K CB 0.152 32.640 32.500 -0.020 0.000 0.765 192 K HN 0.263 nan 8.250 nan 0.000 0.474 193 E N 0.697 120.880 120.200 -0.029 0.000 2.307 193 E HA 0.092 4.442 4.350 -0.000 0.000 0.195 193 E C -0.156 176.428 176.600 -0.027 0.000 0.975 193 E CA -0.141 56.243 56.400 -0.026 0.000 0.878 193 E CB 0.438 30.122 29.700 -0.027 0.000 0.845 193 E HN 0.204 nan 8.360 nan 0.000 0.488 194 A N 1.197 123.999 122.820 -0.031 0.000 2.388 194 A HA 0.074 4.394 4.320 -0.000 0.000 0.257 194 A C 0.227 177.785 177.584 -0.044 0.000 1.095 194 A CA -0.175 51.841 52.037 -0.034 0.000 0.791 194 A CB 0.430 19.411 19.000 -0.031 0.000 1.029 194 A HN 0.219 nan 8.150 nan 0.000 0.489 195 D N 0.553 120.921 120.400 -0.053 0.000 2.355 195 D HA 0.129 4.769 4.640 -0.000 0.000 0.206 195 D C -0.293 175.959 176.300 -0.080 0.000 1.010 195 D CA 1.041 54.998 54.000 -0.072 0.000 0.875 195 D CB 0.621 41.372 40.800 -0.082 0.000 0.966 195 D HN 0.235 nan 8.370 nan 0.000 0.512 196 V N 1.696 121.569 119.914 -0.068 0.000 2.623 196 V HA 0.256 4.376 4.120 -0.000 0.000 0.304 196 V C -0.303 175.763 176.094 -0.047 0.000 1.054 196 V CA -0.768 61.493 62.300 -0.066 0.000 0.882 196 V CB 2.784 34.561 31.823 -0.077 0.000 1.002 196 V HN -0.262 nan 8.190 nan 0.000 0.424 197 V N 3.464 123.349 119.914 -0.047 0.000 2.384 197 V HA 0.603 4.723 4.120 -0.000 0.000 0.287 197 V C 0.070 176.134 176.094 -0.050 0.000 1.020 197 V CA -0.189 62.088 62.300 -0.039 0.000 0.850 197 V CB 1.873 33.670 31.823 -0.044 0.000 0.987 197 V HN 0.850 nan 8.190 nan 0.000 0.436 198 S N 5.529 121.208 115.700 -0.035 0.000 2.502 198 S HA 0.720 5.190 4.470 -0.000 0.000 0.304 198 S C -0.764 173.699 174.600 -0.228 0.000 1.097 198 S CA -0.620 57.518 58.200 -0.103 0.000 1.045 198 S CB 0.799 64.028 63.200 0.048 0.000 1.019 198 S HN 0.565 nan 8.310 nan 0.000 0.481 199 L N 5.687 126.672 121.223 -0.398 0.000 2.276 199 L HA 0.542 4.882 4.340 -0.000 0.000 0.286 199 L C -0.054 176.415 176.870 -0.668 0.000 1.061 199 L CA -0.502 54.123 54.840 -0.357 0.000 0.807 199 L CB 0.628 42.563 42.059 -0.207 0.000 1.177 199 L HN 0.707 nan 8.230 nan 0.000 0.429 200 H N 1.400 120.481 119.070 0.019 0.000 2.823 200 H HA 0.221 4.777 4.556 -0.000 0.000 0.222 200 H C -0.701 174.645 175.328 0.031 0.000 1.414 200 H CA -0.075 55.985 56.048 0.020 0.000 1.289 200 H CB 1.424 31.197 29.762 0.018 0.000 1.970 200 H HN 0.534 nan 8.280 nan 0.000 0.517 201 T N 2.146 116.750 114.554 0.083 0.000 2.909 201 T HA 0.398 4.748 4.350 -0.000 0.000 0.299 201 T C -2.547 172.186 174.700 0.055 0.000 1.073 201 T CA -1.590 60.557 62.100 0.077 0.000 0.999 201 T CB 2.072 70.985 68.868 0.075 0.000 1.098 201 T HN 0.074 nan 8.240 nan 0.000 0.477 202 P HA 0.279 nan 4.420 nan 0.000 0.272 202 P C -0.813 176.517 177.300 0.050 0.000 1.240 202 P CA -0.677 62.455 63.100 0.053 0.000 0.791 202 P CB 0.511 32.245 31.700 0.056 0.000 0.978 203 L N 1.948 123.202 121.223 0.052 0.000 2.319 203 L HA 0.419 4.759 4.340 -0.000 0.000 0.280 203 L C 0.241 177.152 176.870 0.069 0.000 1.099 203 L CA 0.760 55.639 54.840 0.064 0.000 0.828 203 L CB 0.069 42.172 42.059 0.072 0.000 1.150 203 L HN 0.714 nan 8.230 nan 0.000 0.442 204 T N 1.471 116.071 114.554 0.077 0.000 2.812 204 T HA 0.541 4.891 4.350 -0.000 0.000 0.294 204 T C -2.284 172.461 174.700 0.075 0.000 1.159 204 T CA -1.434 60.705 62.100 0.064 0.000 1.008 204 T CB 1.382 70.282 68.868 0.055 0.000 1.289 204 T HN 0.272 nan 8.240 nan 0.000 0.514 205 P HA -0.136 nan 4.420 nan 0.000 0.217 205 P C 1.337 178.676 177.300 0.066 0.000 1.148 205 P CA 1.222 64.348 63.100 0.043 0.000 0.828 205 P CB 0.102 31.816 31.700 0.023 0.000 0.783 206 E N -1.327 118.912 120.200 0.065 0.000 2.318 206 E HA -0.043 4.307 4.350 -0.000 0.000 0.193 206 E C 1.507 178.151 176.600 0.073 0.000 0.998 206 E CA 1.481 57.920 56.400 0.066 0.000 0.859 206 E CB -1.403 28.333 29.700 0.060 0.000 0.812 206 E HN 0.339 nan 8.360 nan 0.000 0.492 207 T N -1.871 112.731 114.554 0.080 0.000 3.044 207 T HA -0.040 4.310 4.350 -0.000 0.000 0.250 207 T C 0.906 175.642 174.700 0.060 0.000 1.081 207 T CA -0.335 61.803 62.100 0.063 0.000 1.040 207 T CB -0.517 68.384 68.868 0.056 0.000 0.962 207 T HN 0.190 nan 8.240 nan 0.000 0.506 208 H N 2.578 121.654 119.070 0.011 0.000 3.004 208 H HA 0.135 4.691 4.556 -0.000 0.000 0.316 208 H C 0.364 175.693 175.328 0.002 0.000 1.014 208 H CA 0.589 56.640 56.048 0.005 0.000 1.454 208 H CB 0.153 29.920 29.762 0.008 0.000 1.472 208 H HN 0.309 nan 8.280 nan 0.000 0.571 209 R N 2.969 123.198 120.500 -0.451 0.000 3.516 209 R HA -0.236 4.104 4.340 -0.000 0.000 0.271 209 R C 1.463 177.703 176.300 -0.100 0.000 1.098 209 R CA 0.502 56.437 56.100 -0.276 0.000 0.732 209 R CB -1.359 28.803 30.300 -0.230 0.000 1.152 209 R HN 0.561 nan 8.270 nan 0.000 0.455 210 L N 0.252 121.432 121.223 -0.072 0.000 2.012 210 L HA -0.118 4.222 4.340 -0.000 0.000 0.210 210 L C 0.936 177.782 176.870 -0.040 0.000 1.073 210 L CA 1.919 56.741 54.840 -0.031 0.000 0.748 210 L CB -0.000 42.050 42.059 -0.016 0.000 0.891 210 L HN 0.283 nan 8.230 nan 0.000 0.431 211 L N 2.012 123.198 121.223 -0.060 0.000 2.423 211 L HA 0.141 4.481 4.340 -0.000 0.000 0.249 211 L C -0.063 176.772 176.870 -0.057 0.000 1.276 211 L CA 0.011 54.815 54.840 -0.060 0.000 1.199 211 L CB -1.594 40.420 42.059 -0.075 0.000 1.407 211 L HN 0.508 nan 8.230 nan 0.000 0.410 212 N N 0.763 119.443 118.700 -0.034 0.000 2.431 212 N HA 0.141 4.881 4.740 -0.000 0.000 0.289 212 N C 1.090 176.607 175.510 0.012 0.000 1.277 212 N CA -0.646 52.395 53.050 -0.014 0.000 0.972 212 N CB 0.475 38.963 38.487 0.001 0.000 1.143 212 N HN 0.172 nan 8.380 nan 0.000 0.578 213 R N -0.403 120.129 120.500 0.054 0.000 2.096 213 R HA -0.224 4.116 4.340 -0.000 0.000 0.240 213 R C 1.722 178.136 176.300 0.190 0.000 1.139 213 R CA 1.844 58.033 56.100 0.148 0.000 0.952 213 R CB -0.294 30.092 30.300 0.144 0.000 0.854 213 R HN 0.822 nan 8.270 nan 0.000 0.436 214 E N 0.166 120.425 120.200 0.099 0.000 2.038 214 E HA -0.230 4.120 4.350 -0.000 0.000 0.195 214 E C 2.084 178.724 176.600 0.066 0.000 1.000 214 E CA 1.339 57.786 56.400 0.077 0.000 0.803 214 E CB 0.022 29.741 29.700 0.032 0.000 0.750 214 E HN 0.372 nan 8.360 nan 0.000 0.448 215 R N 0.067 120.583 120.500 0.027 0.000 2.092 215 R HA -0.079 4.261 4.340 -0.000 0.000 0.231 215 R C 2.651 178.946 176.300 -0.009 0.000 1.119 215 R CA 0.911 57.012 56.100 0.002 0.000 0.970 215 R CB -0.325 29.963 30.300 -0.020 0.000 0.864 215 R HN 0.298 nan 8.270 nan 0.000 0.440 216 L N -0.434 120.764 121.223 -0.041 0.000 2.046 216 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 216 L C 1.838 178.595 176.870 -0.188 0.000 1.077 216 L CA 1.310 56.066 54.840 -0.138 0.000 0.747 216 L CB -0.269 41.642 42.059 -0.246 0.000 0.896 216 L HN 0.075 nan 8.230 nan 0.000 0.432 217 F N -0.657 119.246 119.950 -0.079 0.000 2.811 217 F HA 0.047 4.574 4.527 -0.000 0.000 0.301 217 F C 2.147 177.850 175.800 -0.162 0.000 1.151 217 F CA 0.578 58.401 58.000 -0.296 0.000 1.412 217 F CB -0.374 38.443 39.000 -0.304 0.000 1.113 217 F HN -0.023 nan 8.300 nan 0.000 0.579 218 A N -0.701 122.176 122.820 0.094 0.000 2.147 218 A HA 0.164 4.484 4.320 -0.000 0.000 0.211 218 A C 1.310 178.959 177.584 0.107 0.000 1.160 218 A CA -0.013 52.073 52.037 0.081 0.000 0.781 218 A CB -0.342 18.680 19.000 0.036 0.000 0.842 218 A HN 0.149 nan 8.150 nan 0.000 0.475 219 M N 0.478 120.164 119.600 0.144 0.000 2.232 219 M HA 0.128 4.608 4.480 -0.000 0.000 0.321 219 M C 0.201 176.579 176.300 0.129 0.000 1.101 219 M CA 0.195 55.555 55.300 0.100 0.000 1.181 219 M CB 0.387 33.012 32.600 0.042 0.000 1.432 219 M HN 0.089 nan 8.290 nan 0.000 0.457 220 K N 1.384 121.790 120.400 0.010 0.000 2.485 220 K HA 0.030 4.350 4.320 -0.000 0.000 0.277 220 K C 0.003 176.488 176.600 -0.192 0.000 0.990 220 K CA 0.259 56.529 56.287 -0.029 0.000 0.994 220 K CB 0.378 32.849 32.500 -0.047 0.000 0.906 220 K HN 0.502 nan 8.250 nan 0.000 0.488 221 R N 0.666 121.071 120.500 -0.157 0.000 2.489 221 R HA 0.005 4.345 4.340 -0.000 0.000 0.287 221 R C 0.683 176.867 176.300 -0.192 0.000 1.053 221 R CA 1.281 57.192 56.100 -0.315 0.000 1.036 221 R CB 0.189 30.468 30.300 -0.035 0.000 0.966 221 R HN 0.913 nan 8.270 nan 0.000 0.432 222 G N 1.881 110.567 108.800 -0.191 0.000 2.157 222 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.248 222 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.248 222 G C 0.043 174.927 174.900 -0.026 0.000 0.979 222 G CA 0.063 45.149 45.100 -0.023 0.000 0.650 222 G HN 0.891 nan 8.290 nan 0.000 0.529 223 A N -0.467 122.288 122.820 -0.109 0.000 2.287 223 A HA 0.795 5.115 4.320 -0.000 0.000 0.273 223 A C 0.324 177.891 177.584 -0.030 0.000 1.091 223 A CA -0.050 51.935 52.037 -0.086 0.000 0.817 223 A CB 0.557 19.494 19.000 -0.105 0.000 1.069 223 A HN 0.774 nan 8.150 nan 0.000 0.492 224 I N 0.677 121.226 120.570 -0.035 0.000 2.474 224 I HA 0.333 4.503 4.170 -0.000 0.000 0.294 224 I C -0.850 175.243 176.117 -0.039 0.000 1.005 224 I CA -0.624 60.673 61.300 -0.005 0.000 1.113 224 I CB 1.777 39.772 38.000 -0.009 0.000 1.289 224 I HN 0.563 nan 8.210 nan 0.000 0.436 225 L N 7.792 128.989 121.223 -0.043 0.000 2.307 225 L HA 0.631 4.971 4.340 -0.000 0.000 0.284 225 L C -1.325 175.505 176.870 -0.067 0.000 1.023 225 L CA -0.111 54.691 54.840 -0.063 0.000 0.810 225 L CB 1.233 43.246 42.059 -0.076 0.000 1.231 225 L HN 0.429 nan 8.230 nan 0.000 0.423 226 L N 4.641 125.815 121.223 -0.082 0.000 2.365 226 L HA 0.587 4.927 4.340 -0.000 0.000 0.273 226 L C -0.870 175.919 176.870 -0.135 0.000 1.000 226 L CA -0.671 54.114 54.840 -0.091 0.000 0.819 226 L CB 1.931 43.946 42.059 -0.073 0.000 1.284 226 L HN 0.637 nan 8.230 nan 0.000 0.418 227 N N 0.584 119.206 118.700 -0.129 0.000 2.558 227 N HA 0.278 5.018 4.740 -0.000 0.000 0.285 227 N C -0.160 175.272 175.510 -0.131 0.000 1.112 227 N CA -0.345 52.611 53.050 -0.157 0.000 0.857 227 N CB 1.542 39.944 38.487 -0.143 0.000 1.376 227 N HN 0.643 nan 8.380 nan 0.000 0.526 228 T N -0.155 114.321 114.554 -0.129 0.000 3.145 228 T HA 0.503 4.853 4.350 -0.000 0.000 0.281 228 T C 0.918 175.590 174.700 -0.046 0.000 1.003 228 T CA 0.274 62.339 62.100 -0.058 0.000 0.901 228 T CB 0.495 69.376 68.868 0.021 0.000 1.112 228 T HN 0.295 nan 8.240 nan 0.000 0.535 229 A N 2.268 125.032 122.820 -0.093 0.000 2.250 229 A HA 0.666 4.986 4.320 -0.000 0.000 0.222 229 A C 0.630 178.169 177.584 -0.075 0.000 1.768 229 A CA -0.054 51.953 52.037 -0.050 0.000 0.660 229 A CB 0.383 19.347 19.000 -0.060 0.000 1.318 229 A HN 0.298 nan 8.150 nan 0.000 0.527 230 R N -0.883 119.565 120.500 -0.087 0.000 2.532 230 R HA 0.397 4.737 4.340 -0.000 0.000 0.297 230 R C 0.929 177.161 176.300 -0.113 0.000 0.984 230 R CA 0.025 56.071 56.100 -0.090 0.000 0.884 230 R CB 0.962 31.242 30.300 -0.033 0.000 1.182 230 R HN 0.492 nan 8.270 nan 0.000 0.442 231 G N 1.540 110.259 108.800 -0.135 0.000 2.442 231 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.219 231 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.219 231 G C 1.024 175.851 174.900 -0.121 0.000 1.141 231 G CA 1.058 46.078 45.100 -0.133 0.000 0.763 231 G HN 0.616 nan 8.290 nan 0.000 0.554 232 A N 0.041 122.801 122.820 -0.100 0.000 2.239 232 A HA 0.327 4.647 4.320 -0.000 0.000 0.209 232 A C 2.156 179.591 177.584 -0.248 0.000 1.171 232 A CA 0.388 52.329 52.037 -0.159 0.000 0.768 232 A CB -0.233 18.740 19.000 -0.046 0.000 0.790 232 A HN 0.383 nan 8.150 nan 0.000 0.478 233 L N -0.763 120.367 121.223 -0.155 0.000 2.395 233 L HA 0.028 4.368 4.340 -0.000 0.000 0.218 233 L C -0.083 176.700 176.870 -0.145 0.000 1.130 233 L CA 0.243 55.002 54.840 -0.135 0.000 0.826 233 L CB -0.070 41.935 42.059 -0.090 0.000 0.941 233 L HN 0.145 nan 8.230 nan 0.000 0.451 234 V N -0.607 119.217 119.914 -0.151 0.000 2.555 234 V HA 0.183 4.303 4.120 -0.000 0.000 0.302 234 V C -0.343 175.674 176.094 -0.128 0.000 1.038 234 V CA -0.934 61.289 62.300 -0.129 0.000 0.887 234 V CB 2.273 34.026 31.823 -0.117 0.000 0.991 234 V HN -0.025 nan 8.190 nan 0.000 0.434 235 D N 2.984 123.325 120.400 -0.099 0.000 2.374 235 D HA 0.091 4.731 4.640 -0.000 0.000 0.240 235 D C 1.192 177.464 176.300 -0.046 0.000 1.229 235 D CA 0.063 54.022 54.000 -0.068 0.000 0.895 235 D CB 1.566 42.343 40.800 -0.038 0.000 1.046 235 D HN 0.639 nan 8.370 nan 0.000 0.498 236 T N 3.298 117.827 114.554 -0.043 0.000 2.665 236 T HA -0.178 4.172 4.350 -0.000 0.000 0.268 236 T C 1.459 176.188 174.700 0.048 0.000 1.035 236 T CA 1.041 63.130 62.100 -0.019 0.000 1.151 236 T CB 0.160 69.004 68.868 -0.040 0.000 0.862 236 T HN 0.455 nan 8.240 nan 0.000 0.438 237 E N 1.353 121.590 120.200 0.062 0.000 2.106 237 E HA 0.027 4.377 4.350 -0.000 0.000 0.192 237 E C 2.540 179.164 176.600 0.041 0.000 0.984 237 E CA 1.077 57.513 56.400 0.060 0.000 0.806 237 E CB -0.675 29.055 29.700 0.049 0.000 0.750 237 E HN 0.552 nan 8.360 nan 0.000 0.458 238 A N 1.284 124.124 122.820 0.033 0.000 1.933 238 A HA -0.130 4.190 4.320 -0.000 0.000 0.218 238 A C 2.228 179.810 177.584 -0.004 0.000 1.175 238 A CA 1.117 53.182 52.037 0.046 0.000 0.628 238 A CB -0.520 18.503 19.000 0.037 0.000 0.814 238 A HN 0.240 nan 8.150 nan 0.000 0.444 239 L N -0.007 121.195 121.223 -0.034 0.000 2.046 239 L HA -0.103 4.237 4.340 -0.000 0.000 0.208 239 L C 2.353 179.193 176.870 -0.050 0.000 1.077 239 L CA 1.815 56.612 54.840 -0.073 0.000 0.747 239 L CB -0.550 41.468 42.059 -0.069 0.000 0.896 239 L HN 0.151 nan 8.230 nan 0.000 0.432 240 V N -0.109 119.803 119.914 -0.004 0.000 2.287 240 V HA -0.327 3.793 4.120 -0.000 0.000 0.248 240 V C 2.514 178.617 176.094 0.014 0.000 1.053 240 V CA 2.162 64.463 62.300 0.002 0.000 1.027 240 V CB -0.715 31.109 31.823 0.003 0.000 0.646 240 V HN 0.520 nan 8.190 nan 0.000 0.447 241 E N 0.335 120.567 120.200 0.053 0.000 2.051 241 E HA -0.209 4.141 4.350 -0.000 0.000 0.192 241 E C 2.303 179.001 176.600 0.164 0.000 0.991 241 E CA 1.393 57.882 56.400 0.147 0.000 0.799 241 E CB -0.398 29.460 29.700 0.263 0.000 0.748 241 E HN 0.599 nan 8.360 nan 0.000 0.449 242 A N 0.822 123.598 122.820 -0.073 0.000 2.019 242 A HA -0.114 4.206 4.320 -0.000 0.000 0.219 242 A C 2.073 179.597 177.584 -0.099 0.000 1.164 242 A CA 0.918 52.740 52.037 -0.358 0.000 0.644 242 A CB -0.408 18.215 19.000 -0.629 0.000 0.805 242 A HN 0.142 nan 8.150 nan 0.000 0.449 243 L N -0.976 120.210 121.223 -0.061 0.000 2.418 243 L HA -0.051 4.289 4.340 -0.000 0.000 0.218 243 L C 2.511 179.364 176.870 -0.028 0.000 1.125 243 L CA 0.038 54.845 54.840 -0.055 0.000 0.835 243 L CB -0.306 41.714 42.059 -0.064 0.000 0.953 243 L HN 0.267 nan 8.230 nan 0.000 0.454 244 R N 0.335 120.845 120.500 0.017 0.000 2.083 244 R HA -0.084 4.256 4.340 -0.000 0.000 0.237 244 R C 1.722 178.038 176.300 0.027 0.000 1.137 244 R CA 1.708 57.824 56.100 0.026 0.000 0.951 244 R CB -0.688 29.649 30.300 0.061 0.000 0.851 244 R HN 0.422 nan 8.270 nan 0.000 0.434 245 G N -1.905 106.939 108.800 0.074 0.000 3.584 245 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.201 245 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.201 245 G C 0.836 175.808 174.900 0.121 0.000 1.176 245 G CA -0.216 44.927 45.100 0.071 0.000 0.902 245 G HN 0.322 nan 8.290 nan 0.000 0.678 246 H N 0.186 119.285 119.070 0.049 0.000 2.300 246 H HA 0.326 4.882 4.556 -0.000 0.000 0.312 246 H C 0.391 175.715 175.328 -0.008 0.000 1.057 246 H CA 0.329 56.404 56.048 0.045 0.000 1.380 246 H CB 0.123 29.918 29.762 0.055 0.000 1.424 246 H HN 0.072 nan 8.280 nan 0.000 0.534 247 L N 1.106 122.242 121.223 -0.146 0.000 2.375 247 L HA 0.003 4.343 4.340 -0.000 0.000 0.271 247 L C 1.273 178.104 176.870 -0.064 0.000 1.107 247 L CA -0.428 54.312 54.840 -0.167 0.000 0.806 247 L CB 0.816 42.805 42.059 -0.117 0.000 1.146 247 L HN 0.240 nan 8.230 nan 0.000 0.447 248 F N 1.298 121.163 119.950 -0.141 0.000 2.134 248 F HA 0.101 4.628 4.527 0.000 0.000 0.299 248 F C 1.061 176.810 175.800 -0.085 0.000 1.097 248 F CA 1.392 59.332 58.000 -0.101 0.000 1.264 248 F CB 0.240 39.182 39.000 -0.097 0.000 1.001 248 F HN 0.473 nan 8.300 nan 0.000 0.479 249 G N -1.228 107.605 108.800 0.054 0.000 2.342 249 G HA2 0.558 4.518 3.960 -0.000 0.000 0.297 249 G HA3 0.558 4.518 3.960 -0.000 0.000 0.297 249 G C -2.198 172.706 174.900 0.006 0.000 1.313 249 G CA -0.371 44.712 45.100 -0.028 0.000 0.830 249 G HN 0.557 nan 8.290 nan 0.000 0.506 250 A N -1.316 121.489 122.820 -0.025 0.000 2.520 250 A HA 0.905 5.225 4.320 -0.000 0.000 0.298 250 A C -0.196 177.363 177.584 -0.042 0.000 1.051 250 A CA 0.079 52.092 52.037 -0.040 0.000 0.690 250 A CB 1.858 20.817 19.000 -0.068 0.000 1.281 250 A HN 2.163 nan 8.150 nan 0.000 0.402 251 G N 1.126 109.899 108.800 -0.045 0.000 2.502 251 G HA2 0.588 4.548 3.960 -0.000 0.000 0.311 251 G HA3 0.588 4.548 3.960 -0.000 0.000 0.311 251 G C -0.933 173.931 174.900 -0.060 0.000 1.270 251 G CA -0.351 44.723 45.100 -0.043 0.000 0.948 251 G HN 0.655 nan 8.290 nan 0.000 0.487 252 L N 1.824 123.008 121.223 -0.065 0.000 2.365 252 L HA 0.468 4.808 4.340 -0.000 0.000 0.273 252 L C 0.141 176.974 176.870 -0.061 0.000 1.000 252 L CA -0.787 54.004 54.840 -0.082 0.000 0.819 252 L CB 2.584 44.575 42.059 -0.113 0.000 1.284 252 L HN 0.559 nan 8.230 nan 0.000 0.418 253 D N 1.051 121.412 120.400 -0.064 0.000 2.441 253 D HA 0.151 4.791 4.640 -0.000 0.000 0.210 253 D C -0.356 175.884 176.300 -0.101 0.000 1.102 253 D CA 0.237 54.220 54.000 -0.029 0.000 0.840 253 D CB 0.963 41.774 40.800 0.018 0.000 0.990 253 D HN 0.240 nan 8.370 nan 0.000 0.505 254 V N -1.285 118.526 119.914 -0.171 0.000 2.925 254 V HA 0.880 5.000 4.120 -0.000 0.000 0.311 254 V C -0.306 175.679 176.094 -0.182 0.000 1.104 254 V CA -0.354 61.789 62.300 -0.261 0.000 0.954 254 V CB 1.354 32.959 31.823 -0.364 0.000 1.022 254 V HN 0.117 nan 8.190 nan 0.000 0.427 255 T N -0.853 113.602 114.554 -0.164 0.000 2.812 255 T HA 0.754 5.104 4.350 -0.000 0.000 0.294 255 T C -1.579 173.046 174.700 -0.127 0.000 1.159 255 T CA -0.363 61.643 62.100 -0.156 0.000 1.008 255 T CB 2.103 70.863 68.868 -0.180 0.000 1.289 255 T HN 0.988 nan 8.240 nan 0.000 0.514 256 D N 1.849 122.170 120.400 -0.132 0.000 2.602 256 D HA 0.490 5.130 4.640 -0.000 0.000 0.245 256 D C -2.506 173.744 176.300 -0.084 0.000 1.325 256 D CA -1.482 52.467 54.000 -0.085 0.000 0.952 256 D CB 1.782 42.537 40.800 -0.076 0.000 1.317 256 D HN 0.395 nan 8.370 nan 0.000 0.577 257 P HA 0.211 nan 4.420 nan 0.000 0.273 257 P C -0.697 176.581 177.300 -0.036 0.000 1.250 257 P CA -0.317 62.770 63.100 -0.021 0.000 0.793 257 P CB 1.052 32.760 31.700 0.013 0.000 1.011 258 E N 0.492 120.689 120.200 -0.004 0.000 2.263 258 E HA 0.434 4.784 4.350 -0.000 0.000 0.268 258 E C -2.308 174.321 176.600 0.048 0.000 0.884 258 E CA -1.965 54.439 56.400 0.008 0.000 0.766 258 E CB 0.914 30.608 29.700 -0.011 0.000 1.196 258 E HN 0.304 nan 8.360 nan 0.000 0.416 259 P HA 0.104 nan 4.420 nan 0.000 0.272 259 P C -1.152 176.185 177.300 0.063 0.000 1.230 259 P CA -0.579 62.565 63.100 0.072 0.000 0.788 259 P CB 0.409 32.166 31.700 0.096 0.000 0.949 260 L N 3.772 125.040 121.223 0.074 0.000 2.278 260 L HA 0.358 4.698 4.340 -0.000 0.000 0.287 260 L C -2.284 174.737 176.870 0.252 0.000 1.072 260 L CA -2.016 52.856 54.840 0.054 0.000 0.819 260 L CB 0.179 42.165 42.059 -0.122 0.000 1.176 260 L HN 0.277 nan 8.230 nan 0.000 0.435 261 P HA 0.060 nan 4.420 nan 0.000 0.264 261 P C -1.995 175.476 177.300 0.284 0.000 1.183 261 P CA -0.828 62.391 63.100 0.199 0.000 0.763 261 P CB 0.066 31.861 31.700 0.159 0.000 0.807 262 P HA -0.185 nan 4.420 nan 0.000 0.218 262 P C 1.253 178.593 177.300 0.066 0.000 1.146 262 P CA 1.798 64.806 63.100 -0.153 0.000 0.813 262 P CB -0.300 31.299 31.700 -0.168 0.000 0.778 263 G N -1.372 107.507 108.800 0.131 0.000 2.744 263 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.211 263 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.211 263 G C 0.730 175.738 174.900 0.180 0.000 1.143 263 G CA -0.092 45.082 45.100 0.124 0.000 0.788 263 G HN 0.360 nan 8.290 nan 0.000 0.534 264 H N 1.828 121.025 119.070 0.211 0.000 2.928 264 H HA 0.039 4.595 4.556 0.000 0.000 0.338 264 H C -0.915 174.482 175.328 0.115 0.000 1.047 264 H CA -0.968 55.166 56.048 0.144 0.000 1.435 264 H CB 1.887 31.718 29.762 0.115 0.000 1.428 264 H HN 0.034 nan 8.280 nan 0.000 0.590 265 P HA -0.187 nan 4.420 nan 0.000 0.217 265 P C 1.925 179.227 177.300 0.004 0.000 1.148 265 P CA 0.852 63.868 63.100 -0.139 0.000 0.828 265 P CB 0.316 31.874 31.700 -0.237 0.000 0.783 266 L N -1.856 119.450 121.223 0.137 0.000 2.081 266 L HA -0.203 4.137 4.340 -0.000 0.000 0.212 266 L C 2.709 179.557 176.870 -0.037 0.000 1.080 266 L CA 1.644 56.509 54.840 0.042 0.000 0.754 266 L CB -1.002 41.041 42.059 -0.027 0.000 0.893 266 L HN -0.062 nan 8.230 nan 0.000 0.433 267 Y N -0.713 119.655 120.300 0.113 0.000 2.497 267 Y HA -0.139 4.411 4.550 0.000 0.000 0.292 267 Y C 2.294 178.211 175.900 0.028 0.000 1.137 267 Y CA 0.787 58.921 58.100 0.057 0.000 1.285 267 Y CB -0.497 38.000 38.460 0.061 0.000 0.991 267 Y HN 0.142 nan 8.280 nan 0.000 0.556 268 A N -0.600 122.309 122.820 0.149 0.000 2.238 268 A HA 0.228 4.548 4.320 -0.000 0.000 0.210 268 A C 0.555 178.161 177.584 0.037 0.000 1.179 268 A CA -0.091 51.995 52.037 0.080 0.000 0.827 268 A CB -0.418 18.613 19.000 0.053 0.000 0.856 268 A HN 0.218 nan 8.150 nan 0.000 0.488 269 L N 1.154 122.391 121.223 0.023 0.000 2.260 269 L HA 0.255 4.595 4.340 -0.000 0.000 0.289 269 L C -1.352 175.506 176.870 -0.020 0.000 1.057 269 L CA -1.730 53.102 54.840 -0.014 0.000 0.811 269 L CB 1.218 43.257 42.059 -0.033 0.000 1.184 269 L HN 0.115 nan 8.230 nan 0.000 0.429 270 P HA -0.134 nan 4.420 nan 0.000 0.222 270 P C 0.522 177.779 177.300 -0.072 0.000 1.147 270 P CA 0.993 64.071 63.100 -0.037 0.000 0.790 270 P CB 0.088 31.763 31.700 -0.042 0.000 0.780 271 N N 0.101 118.735 118.700 -0.111 0.000 2.370 271 N HA 0.149 4.889 4.740 -0.000 0.000 0.198 271 N C 0.038 175.486 175.510 -0.103 0.000 1.156 271 N CA -0.236 52.718 53.050 -0.160 0.000 0.839 271 N CB -0.156 38.164 38.487 -0.277 0.000 0.989 271 N HN -0.015 nan 8.380 nan 0.000 0.468 272 A N 0.140 122.919 122.820 -0.068 0.000 2.330 272 A HA 0.639 4.959 4.320 -0.000 0.000 0.313 272 A C -0.957 176.606 177.584 -0.036 0.000 1.124 272 A CA -0.640 51.362 52.037 -0.059 0.000 0.774 272 A CB 1.704 20.660 19.000 -0.073 0.000 1.198 272 A HN 0.027 nan 8.150 nan 0.000 0.465 273 V N 4.356 124.251 119.914 -0.031 0.000 2.378 273 V HA 0.392 4.512 4.120 -0.000 0.000 0.288 273 V C -0.474 175.611 176.094 -0.017 0.000 1.016 273 V CA -0.103 62.193 62.300 -0.007 0.000 0.840 273 V CB 1.091 32.913 31.823 -0.001 0.000 0.994 273 V HN 0.757 nan 8.190 nan 0.000 0.431 274 I N 4.880 125.455 120.570 0.007 0.000 2.389 274 I HA 0.482 4.652 4.170 -0.000 0.000 0.288 274 I C 0.354 176.509 176.117 0.063 0.000 0.999 274 I CA -0.274 61.027 61.300 0.001 0.000 1.129 274 I CB 2.271 40.231 38.000 -0.067 0.000 1.288 274 I HN 0.657 nan 8.210 nan 0.000 0.444 275 T N 3.069 117.648 114.554 0.041 0.000 2.895 275 T HA 0.442 4.792 4.350 -0.000 0.000 0.283 275 T C -2.321 172.423 174.700 0.073 0.000 1.014 275 T CA -2.241 59.894 62.100 0.059 0.000 1.037 275 T CB 1.698 70.592 68.868 0.045 0.000 1.006 275 T HN 0.375 nan 8.240 nan 0.000 0.468 276 P HA 0.082 nan 4.420 nan 0.000 0.232 276 P C 0.142 177.528 177.300 0.143 0.000 1.738 276 P CA 0.142 63.301 63.100 0.098 0.000 0.948 276 P CB -1.277 30.466 31.700 0.073 0.000 1.943 277 H N 1.544 120.619 119.070 0.008 0.000 2.592 277 H HA -0.142 4.414 4.556 -0.000 0.000 0.323 277 H C 0.317 175.647 175.328 0.003 0.000 1.117 277 H CA -0.195 55.853 56.048 0.001 0.000 1.120 277 H CB -0.772 28.989 29.762 -0.003 0.000 1.561 277 H HN 0.435 nan 8.280 nan 0.000 0.409 278 I N -2.014 118.625 120.570 0.115 0.000 3.914 278 I HA 0.312 4.482 4.170 -0.000 0.000 0.333 278 I C 1.911 178.050 176.117 0.037 0.000 1.449 278 I CA 0.175 61.494 61.300 0.031 0.000 1.135 278 I CB 0.311 38.329 38.000 0.029 0.000 1.073 278 I HN 0.308 nan 8.210 nan 0.000 0.401 279 G N 2.395 111.251 108.800 0.093 0.000 2.556 279 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.220 279 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.220 279 G C 1.552 176.469 174.900 0.028 0.000 1.156 279 G CA 1.486 46.633 45.100 0.078 0.000 0.766 279 G HN 0.623 nan 8.290 nan 0.000 0.583 280 S N -0.158 115.536 115.700 -0.009 0.000 2.577 280 S HA 0.558 5.028 4.470 -0.000 0.000 0.219 280 S C 1.547 176.129 174.600 -0.030 0.000 0.962 280 S CA 0.652 58.833 58.200 -0.031 0.000 0.921 280 S CB 0.523 63.682 63.200 -0.067 0.000 0.789 280 S HN 0.629 nan 8.310 nan 0.000 0.497 281 A N 1.440 124.249 122.820 -0.018 0.000 2.358 281 A HA 0.522 4.842 4.320 -0.000 0.000 0.232 281 A C 0.957 178.542 177.584 0.003 0.000 1.498 281 A CA 0.048 52.081 52.037 -0.008 0.000 1.400 281 A CB -1.297 17.699 19.000 -0.005 0.000 0.852 281 A HN 0.616 nan 8.150 nan 0.000 0.605 282 G N -0.874 107.927 108.800 0.001 0.000 2.338 282 G HA2 0.374 4.334 3.960 -0.000 0.000 0.298 282 G HA3 0.374 4.334 3.960 -0.000 0.000 0.298 282 G C 0.742 175.648 174.900 0.010 0.000 1.140 282 G CA -0.521 44.583 45.100 0.005 0.000 0.860 282 G HN 0.563 nan 8.290 nan 0.000 0.470 283 R N 1.360 121.868 120.500 0.013 0.000 2.083 283 R HA -0.131 4.209 4.340 -0.000 0.000 0.237 283 R C 2.368 178.680 176.300 0.020 0.000 1.137 283 R CA 2.246 58.357 56.100 0.017 0.000 0.951 283 R CB -0.431 29.877 30.300 0.013 0.000 0.851 283 R HN 0.539 nan 8.270 nan 0.000 0.434 284 T N -0.048 114.514 114.554 0.013 0.000 2.788 284 T HA -0.113 4.237 4.350 -0.000 0.000 0.268 284 T C 1.715 176.420 174.700 0.010 0.000 1.044 284 T CA 1.823 63.930 62.100 0.011 0.000 1.139 284 T CB -0.323 68.549 68.868 0.006 0.000 0.867 284 T HN 0.399 nan 8.240 nan 0.000 0.454 285 T N 2.016 116.571 114.554 0.002 0.000 2.674 285 T HA -0.080 4.270 4.350 -0.000 0.000 0.265 285 T C 2.206 176.901 174.700 -0.008 0.000 1.039 285 T CA 0.844 62.937 62.100 -0.012 0.000 1.150 285 T CB -0.119 68.736 68.868 -0.022 0.000 0.864 285 T HN 0.185 nan 8.240 nan 0.000 0.427 286 R N 1.228 121.741 120.500 0.021 0.000 2.115 286 R HA 0.004 4.344 4.340 -0.000 0.000 0.230 286 R C 2.294 178.685 176.300 0.152 0.000 1.111 286 R CA 1.055 57.208 56.100 0.089 0.000 0.976 286 R CB -0.416 29.958 30.300 0.123 0.000 0.870 286 R HN 0.622 nan 8.270 nan 0.000 0.445 287 E N -0.016 120.237 120.200 0.088 0.000 2.107 287 E HA -0.161 4.189 4.350 -0.000 0.000 0.191 287 E C 2.025 178.670 176.600 0.076 0.000 0.982 287 E CA 0.623 57.072 56.400 0.082 0.000 0.809 287 E CB -0.082 29.645 29.700 0.044 0.000 0.756 287 E HN 0.004 nan 8.360 nan 0.000 0.459 288 R N 1.209 121.734 120.500 0.043 0.000 2.092 288 R HA -0.049 4.291 4.340 -0.000 0.000 0.231 288 R C 2.029 178.342 176.300 0.021 0.000 1.119 288 R CA 1.413 57.526 56.100 0.021 0.000 0.970 288 R CB -0.299 29.998 30.300 -0.004 0.000 0.864 288 R HN 0.138 nan 8.270 nan 0.000 0.440 289 M N -0.497 119.105 119.600 0.003 0.000 2.159 289 M HA -0.107 4.373 4.480 -0.000 0.000 0.263 289 M C 2.193 178.581 176.300 0.147 0.000 1.063 289 M CA 1.952 57.209 55.300 -0.072 0.000 1.110 289 M CB -0.304 32.050 32.600 -0.411 0.000 1.374 289 M HN 0.322 nan 8.290 nan 0.000 0.411 290 A N 0.102 123.132 122.820 0.350 0.000 1.930 290 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 290 A C 1.897 179.567 177.584 0.144 0.000 1.175 290 A CA 1.611 53.836 52.037 0.313 0.000 0.627 290 A CB -0.600 18.507 19.000 0.179 0.000 0.815 290 A HN 0.519 nan 8.150 nan 0.000 0.443 291 E N -0.405 119.852 120.200 0.095 0.000 2.077 291 E HA -0.121 4.229 4.350 -0.000 0.000 0.193 291 E C 1.977 178.605 176.600 0.047 0.000 0.989 291 E CA 1.309 57.741 56.400 0.054 0.000 0.800 291 E CB -0.231 29.489 29.700 0.035 0.000 0.746 291 E HN 0.394 nan 8.360 nan 0.000 0.452 292 V N 1.281 121.220 119.914 0.041 0.000 2.358 292 V HA -0.257 3.863 4.120 -0.000 0.000 0.246 292 V C 2.295 178.416 176.094 0.046 0.000 1.047 292 V CA 1.791 64.104 62.300 0.023 0.000 1.035 292 V CB -0.669 31.147 31.823 -0.013 0.000 0.658 292 V HN 0.316 nan 8.190 nan 0.000 0.452 293 A N -0.183 122.688 122.820 0.084 0.000 1.877 293 A HA -0.166 4.154 4.320 -0.000 0.000 0.216 293 A C 2.403 180.035 177.584 0.080 0.000 1.186 293 A CA 2.126 54.228 52.037 0.109 0.000 0.620 293 A CB -0.737 18.384 19.000 0.202 0.000 0.822 293 A HN 0.321 nan 8.150 nan 0.000 0.443 294 V N 0.164 120.121 119.914 0.072 0.000 2.295 294 V HA -0.262 3.858 4.120 -0.000 0.000 0.246 294 V C 2.635 178.751 176.094 0.037 0.000 1.049 294 V CA 2.509 64.838 62.300 0.047 0.000 1.024 294 V CB -0.744 31.101 31.823 0.038 0.000 0.648 294 V HN 0.758 nan 8.190 nan 0.000 0.447 295 E N 0.964 121.185 120.200 0.035 0.000 2.058 295 E HA -0.229 4.121 4.350 -0.000 0.000 0.194 295 E C 2.042 178.659 176.600 0.029 0.000 0.997 295 E CA 1.926 58.342 56.400 0.027 0.000 0.801 295 E CB -0.452 29.261 29.700 0.022 0.000 0.746 295 E HN 0.579 nan 8.360 nan 0.000 0.450 296 N N 0.184 118.906 118.700 0.036 0.000 2.069 296 N HA -0.179 4.561 4.740 -0.000 0.000 0.191 296 N C 2.070 177.602 175.510 0.036 0.000 1.031 296 N CA 1.416 54.490 53.050 0.039 0.000 0.852 296 N CB -0.407 38.112 38.487 0.053 0.000 1.018 296 N HN 0.262 nan 8.380 nan 0.000 0.423 297 L N 1.389 122.635 121.223 0.039 0.000 1.989 297 L HA -0.140 4.200 4.340 -0.000 0.000 0.211 297 L C 2.369 179.254 176.870 0.025 0.000 1.071 297 L CA 1.146 56.006 54.840 0.033 0.000 0.749 297 L CB -0.420 41.660 42.059 0.035 0.000 0.890 297 L HN 0.120 nan 8.230 nan 0.000 0.431 298 L N -0.382 120.855 121.223 0.023 0.000 2.013 298 L HA -0.291 4.050 4.340 -0.000 0.000 0.212 298 L C 2.821 179.701 176.870 0.016 0.000 1.073 298 L CA 1.416 56.267 54.840 0.018 0.000 0.753 298 L CB -0.768 41.301 42.059 0.017 0.000 0.890 298 L HN 0.481 nan 8.230 nan 0.000 0.432 299 A N -0.469 122.361 122.820 0.018 0.000 1.884 299 A HA -0.235 4.085 4.320 -0.000 0.000 0.219 299 A C 2.259 179.852 177.584 0.014 0.000 1.197 299 A CA 2.382 54.428 52.037 0.016 0.000 0.637 299 A CB -1.060 17.950 19.000 0.018 0.000 0.827 299 A HN 0.248 nan 8.150 nan 0.000 0.450 300 V N 0.120 120.044 119.914 0.016 0.000 2.295 300 V HA -0.252 3.868 4.120 -0.000 0.000 0.246 300 V C 2.469 178.570 176.094 0.011 0.000 1.049 300 V CA 1.933 64.241 62.300 0.014 0.000 1.024 300 V CB -0.772 31.060 31.823 0.015 0.000 0.648 300 V HN 0.578 nan 8.190 nan 0.000 0.447 301 L N -0.347 120.884 121.223 0.012 0.000 2.450 301 L HA -0.136 4.204 4.340 -0.000 0.000 0.224 301 L C 2.074 178.949 176.870 0.009 0.000 1.149 301 L CA 1.274 56.120 54.840 0.010 0.000 0.816 301 L CB -0.438 41.627 42.059 0.011 0.000 0.932 301 L HN 0.454 nan 8.230 nan 0.000 0.449 302 E N -0.923 119.282 120.200 0.009 0.000 2.498 302 E HA 0.121 4.471 4.350 -0.000 0.000 0.203 302 E C 1.436 178.040 176.600 0.007 0.000 1.013 302 E CA 0.450 56.855 56.400 0.008 0.000 0.927 302 E CB 0.702 30.407 29.700 0.008 0.000 1.012 302 E HN 0.445 nan 8.360 nan 0.000 0.482 303 G N 2.110 110.915 108.800 0.007 0.000 2.225 303 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.254 303 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.254 303 G C 0.412 175.316 174.900 0.007 0.000 0.988 303 G CA 0.072 45.176 45.100 0.006 0.000 0.625 303 G HN 0.167 nan 8.290 nan 0.000 0.527 304 R N 0.703 121.208 120.500 0.008 0.000 2.679 304 R HA 0.480 4.820 4.340 -0.000 0.000 0.269 304 R C 0.243 176.549 176.300 0.010 0.000 1.076 304 R CA -0.235 55.870 56.100 0.009 0.000 1.160 304 R CB 0.449 30.755 30.300 0.009 0.000 1.054 304 R HN 0.272 nan 8.270 nan 0.000 0.507 305 E N 3.432 123.638 120.200 0.010 0.000 2.289 305 E HA 0.123 4.473 4.350 -0.000 0.000 0.278 305 E C -2.123 174.486 176.600 0.015 0.000 1.032 305 E CA -1.940 54.467 56.400 0.012 0.000 0.854 305 E CB 0.631 30.338 29.700 0.010 0.000 1.046 305 E HN 0.228 nan 8.360 nan 0.000 0.409 306 P HA 0.099 nan 4.420 nan 0.000 0.275 306 P C -2.200 175.116 177.300 0.028 0.000 1.228 306 P CA -1.214 61.901 63.100 0.025 0.000 0.786 306 P CB 1.014 32.732 31.700 0.030 0.000 0.927 307 P HA -0.090 nan 4.420 nan 0.000 0.219 307 P C -0.133 177.190 177.300 0.039 0.000 1.150 307 P CA 1.282 64.397 63.100 0.025 0.000 0.814 307 P CB 0.120 31.829 31.700 0.016 0.000 0.787 308 N N 0.593 119.329 118.700 0.060 0.000 2.757 308 N HA 0.239 4.979 4.740 -0.000 0.000 0.296 308 N C -2.709 172.903 175.510 0.170 0.000 1.874 308 N CA -1.497 51.622 53.050 0.115 0.000 0.885 308 N CB 0.632 39.166 38.487 0.078 0.000 1.242 308 N HN 0.259 nan 8.380 nan 0.000 0.488 309 P HA 0.116 nan 4.420 nan 0.000 0.278 309 P C 0.213 177.513 177.300 -0.000 0.000 1.238 309 P CA -0.303 62.826 63.100 0.048 0.000 0.794 309 P CB 2.385 34.100 31.700 0.026 0.000 0.955 310 V N 1.816 121.692 119.914 -0.064 0.000 3.455 310 V HA 0.138 4.258 4.120 -0.000 0.000 0.250 310 V C 1.027 177.071 176.094 -0.082 0.000 1.230 310 V CA 0.453 62.667 62.300 -0.143 0.000 1.105 310 V CB 0.960 32.633 31.823 -0.250 0.000 0.850 310 V HN 0.445 nan 8.190 nan 0.000 0.461 311 V N 0.000 119.882 119.914 -0.053 0.000 2.409 311 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 311 V CA 0.000 62.278 62.300 -0.037 0.000 1.235 311 V CB 0.000 31.798 31.823 -0.042 0.000 1.184 311 V HN 0.000 nan 8.190 nan 0.000 0.556