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_C 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 0.000 176.303 176.300 0.006 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.603 32.600 0.006 0.000 1.302 2 R N 2.032 122.536 120.500 0.006 0.000 2.514 2 R HA 0.877 5.217 4.340 -0.000 0.000 0.301 2 R C -1.727 174.577 176.300 0.008 0.000 0.962 2 R CA -0.572 55.532 56.100 0.007 0.000 0.882 2 R CB 1.854 32.158 30.300 0.007 0.000 1.143 2 R HN 0.567 nan 8.270 nan 0.000 0.452 3 V N 5.560 125.479 119.914 0.008 0.000 2.448 3 V HA 0.347 4.467 4.120 -0.000 0.000 0.295 3 V C -0.830 175.269 176.094 0.009 0.000 1.025 3 V CA -0.909 61.397 62.300 0.009 0.000 0.859 3 V CB 1.568 33.396 31.823 0.009 0.000 0.988 3 V HN 0.612 nan 8.190 nan 0.000 0.431 4 L N 6.944 128.173 121.223 0.010 0.000 2.272 4 L HA 0.651 4.991 4.340 -0.000 0.000 0.289 4 L C -0.463 176.413 176.870 0.009 0.000 1.032 4 L CA 0.150 54.996 54.840 0.011 0.000 0.810 4 L CB 1.559 43.623 42.059 0.009 0.000 1.205 4 L HN 0.444 nan 8.230 nan 0.000 0.422 5 V N 4.499 124.417 119.914 0.007 0.000 2.347 5 V HA 0.242 4.362 4.120 -0.000 0.000 0.280 5 V C 1.305 177.405 176.094 0.010 0.000 1.021 5 V CA 0.132 62.427 62.300 -0.009 0.000 0.847 5 V CB 0.990 32.791 31.823 -0.037 0.000 0.990 5 V HN 0.922 nan 8.190 nan 0.000 0.444 6 T N 1.879 116.438 114.554 0.009 0.000 3.051 6 T HA 0.090 4.440 4.350 -0.000 0.000 0.269 6 T C 0.786 175.529 174.700 0.071 0.000 1.127 6 T CA 0.616 62.734 62.100 0.030 0.000 1.107 6 T CB 0.140 69.016 68.868 0.014 0.000 0.898 6 T HN 0.457 nan 8.240 nan 0.000 0.517 7 R N 1.175 121.678 120.500 0.004 0.000 2.739 7 R HA 0.414 4.754 4.340 -0.000 0.000 0.271 7 R C -0.601 175.645 176.300 -0.090 0.000 1.010 7 R CA -0.464 55.623 56.100 -0.021 0.000 0.897 7 R CB 1.081 31.349 30.300 -0.054 0.000 1.236 7 R HN 0.408 nan 8.270 nan 0.000 0.466 8 T N -0.391 114.108 114.554 -0.092 0.000 2.919 8 T HA 0.523 4.873 4.350 -0.000 0.000 0.302 8 T C 0.578 175.189 174.700 -0.149 0.000 1.031 8 T CA -0.496 61.541 62.100 -0.105 0.000 1.127 8 T CB 0.469 69.287 68.868 -0.085 0.000 0.952 8 T HN 0.295 nan 8.240 nan 0.000 0.540 9 L N 3.809 124.935 121.223 -0.162 0.000 2.334 9 L HA 0.559 4.899 4.340 -0.000 0.000 0.273 9 L C -1.778 175.044 176.870 -0.080 0.000 1.013 9 L CA -2.458 52.267 54.840 -0.192 0.000 0.816 9 L CB 1.694 43.580 42.059 -0.288 0.000 1.278 9 L HN 0.584 nan 8.230 nan 0.000 0.431 10 P HA 0.383 nan 4.420 nan 0.000 0.274 10 P C 0.046 177.353 177.300 0.011 0.000 1.231 10 P CA 0.242 63.343 63.100 0.002 0.000 0.790 10 P CB 1.399 33.115 31.700 0.028 0.000 0.951 11 G N 2.121 110.925 108.800 0.007 0.000 2.728 11 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.294 11 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.294 11 G C -0.411 174.490 174.900 0.002 0.000 1.342 11 G CA -0.282 44.824 45.100 0.010 0.000 0.866 11 G HN 0.577 nan 8.290 nan 0.000 0.534 12 K N 0.329 120.732 120.400 0.005 0.000 2.618 12 K HA 0.570 4.890 4.320 -0.000 0.000 0.207 12 K C 1.908 178.511 176.600 0.005 0.000 1.058 12 K CA 0.482 56.769 56.287 0.001 0.000 1.086 12 K CB 0.796 33.297 32.500 0.001 0.000 0.827 12 K HN 0.802 nan 8.250 nan 0.000 0.481 13 A N 1.049 123.875 122.820 0.011 0.000 1.978 13 A HA -0.127 4.193 4.320 -0.000 0.000 0.220 13 A C 1.881 179.471 177.584 0.010 0.000 1.170 13 A CA 1.215 53.263 52.037 0.017 0.000 0.636 13 A CB -0.444 18.577 19.000 0.035 0.000 0.810 13 A HN 0.325 nan 8.150 nan 0.000 0.448 14 L N -0.527 120.696 121.223 -0.001 0.000 2.275 14 L HA -0.151 4.189 4.340 -0.000 0.000 0.215 14 L C 1.611 178.481 176.870 -0.001 0.000 1.119 14 L CA 0.900 55.737 54.840 -0.005 0.000 0.790 14 L CB -0.608 41.441 42.059 -0.017 0.000 0.919 14 L HN 0.305 nan 8.230 nan 0.000 0.443 15 D N 0.090 120.489 120.400 -0.000 0.000 2.218 15 D HA -0.195 4.445 4.640 -0.000 0.000 0.204 15 D C 2.171 178.473 176.300 0.003 0.000 0.976 15 D CA 0.828 54.828 54.000 0.001 0.000 0.853 15 D CB -0.065 40.736 40.800 0.001 0.000 0.939 15 D HN 0.260 nan 8.370 nan 0.000 0.481 16 R N 0.500 121.003 120.500 0.006 0.000 2.083 16 R HA -0.103 4.237 4.340 -0.000 0.000 0.237 16 R C 2.410 178.715 176.300 0.007 0.000 1.137 16 R CA 0.848 56.952 56.100 0.008 0.000 0.951 16 R CB -0.247 30.060 30.300 0.011 0.000 0.851 16 R HN 0.179 nan 8.270 nan 0.000 0.434 17 L N 0.020 121.247 121.223 0.007 0.000 2.046 17 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 17 L C 2.697 179.570 176.870 0.005 0.000 1.077 17 L CA 1.450 56.294 54.840 0.007 0.000 0.747 17 L CB -0.432 41.631 42.059 0.007 0.000 0.896 17 L HN 0.218 nan 8.230 nan 0.000 0.432 18 R N 0.194 120.696 120.500 0.003 0.000 2.092 18 R HA -0.148 4.192 4.340 -0.000 0.000 0.231 18 R C 2.083 178.385 176.300 0.003 0.000 1.119 18 R CA 1.243 57.344 56.100 0.002 0.000 0.970 18 R CB -0.272 30.029 30.300 0.000 0.000 0.864 18 R HN 0.465 nan 8.270 nan 0.000 0.440 19 E N 0.164 120.366 120.200 0.003 0.000 2.265 19 E HA -0.112 4.238 4.350 -0.000 0.000 0.196 19 E C 1.588 178.190 176.600 0.004 0.000 0.996 19 E CA 0.539 56.941 56.400 0.003 0.000 0.832 19 E CB 0.136 29.838 29.700 0.004 0.000 0.756 19 E HN 0.119 nan 8.360 nan 0.000 0.491 20 R N -0.392 120.111 120.500 0.005 0.000 2.310 20 R HA 0.059 4.399 4.340 -0.000 0.000 0.202 20 R C 1.158 177.461 176.300 0.005 0.000 0.933 20 R CA 0.709 56.812 56.100 0.005 0.000 1.054 20 R CB 0.373 30.677 30.300 0.006 0.000 0.985 20 R HN 0.318 nan 8.270 nan 0.000 0.489 21 G N 0.850 109.653 108.800 0.004 0.000 2.157 21 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.248 21 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.248 21 G C 0.086 174.989 174.900 0.004 0.000 0.979 21 G CA -0.145 44.958 45.100 0.004 0.000 0.650 21 G HN 0.232 nan 8.290 nan 0.000 0.529 22 L N 0.623 121.849 121.223 0.005 0.000 2.395 22 L HA 0.464 4.804 4.340 -0.000 0.000 0.269 22 L C 0.875 177.748 176.870 0.004 0.000 1.133 22 L CA -0.513 54.330 54.840 0.005 0.000 0.812 22 L CB 1.195 43.257 42.059 0.006 0.000 1.125 22 L HN 0.275 nan 8.230 nan 0.000 0.452 23 E N 2.009 122.212 120.200 0.005 0.000 2.229 23 E HA 0.308 4.657 4.350 -0.000 0.000 0.283 23 E C -1.430 175.173 176.600 0.005 0.000 1.030 23 E CA -0.556 55.847 56.400 0.005 0.000 0.836 23 E CB 1.286 30.989 29.700 0.005 0.000 1.068 23 E HN 0.277 nan 8.360 nan 0.000 0.401 24 V N 5.162 125.078 119.914 0.004 0.000 2.357 24 V HA 0.224 4.344 4.120 -0.000 0.000 0.284 24 V C -0.175 175.921 176.094 0.004 0.000 1.018 24 V CA -0.625 61.677 62.300 0.003 0.000 0.841 24 V CB 1.361 33.184 31.823 -0.001 0.000 0.991 24 V HN 0.702 nan 8.190 nan 0.000 0.437 25 E N 4.169 124.374 120.200 0.009 0.000 2.133 25 E HA 0.586 4.936 4.350 -0.000 0.000 0.274 25 E C -1.531 175.082 176.600 0.021 0.000 0.930 25 E CA -0.451 55.959 56.400 0.017 0.000 0.770 25 E CB 1.772 31.486 29.700 0.024 0.000 1.104 25 E HN 0.508 nan 8.360 nan 0.000 0.403 26 V N 4.592 124.518 119.914 0.019 0.000 2.378 26 V HA 0.152 4.272 4.120 -0.000 0.000 0.288 26 V C -0.367 175.755 176.094 0.046 0.000 1.016 26 V CA -0.889 61.422 62.300 0.018 0.000 0.840 26 V CB 1.050 32.863 31.823 -0.017 0.000 0.994 26 V HN 0.708 nan 8.190 nan 0.000 0.431 27 H N 5.350 124.403 119.070 -0.028 0.000 2.767 27 H HA 0.446 5.002 4.556 -0.000 0.000 0.316 27 H C 0.333 175.643 175.328 -0.030 0.000 1.059 27 H CA 0.132 56.168 56.048 -0.020 0.000 1.461 27 H CB 0.475 30.231 29.762 -0.009 0.000 1.475 27 H HN 0.574 nan 8.280 nan 0.000 0.531 28 R N 3.262 123.469 120.500 -0.489 0.000 2.536 28 R HA 0.568 4.908 4.340 -0.000 0.000 0.279 28 R C -0.147 175.884 176.300 -0.448 0.000 1.001 28 R CA -0.134 55.758 56.100 -0.347 0.000 1.027 28 R CB 1.520 31.688 30.300 -0.220 0.000 1.096 28 R HN 0.998 nan 8.270 nan 0.000 0.502 29 G N 0.322 108.987 108.800 -0.226 0.000 2.541 29 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.686 29 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.686 29 G C -0.031 174.773 174.900 -0.160 0.000 1.286 29 G CA -0.915 44.087 45.100 -0.163 0.000 0.894 29 G HN 0.511 nan 8.290 nan 0.000 0.575 30 L N -0.533 120.515 121.223 -0.291 0.000 2.509 30 L HA 0.367 4.707 4.340 -0.000 0.000 0.222 30 L C 0.337 176.779 176.870 -0.713 0.000 1.123 30 L CA 0.566 55.057 54.840 -0.581 0.000 0.856 30 L CB -0.121 41.391 42.059 -0.911 0.000 0.985 30 L HN 0.339 nan 8.230 nan 0.000 0.456 31 F N -0.526 119.483 119.950 0.098 0.000 2.563 31 F HA 0.540 5.067 4.527 -0.000 0.000 0.316 31 F C -0.390 175.506 175.800 0.160 0.000 1.076 31 F CA -1.007 57.054 58.000 0.102 0.000 0.921 31 F CB 1.847 40.890 39.000 0.071 0.000 1.209 31 F HN -0.400 nan 8.300 nan 0.000 0.462 32 L N 4.145 125.509 121.223 0.234 0.000 2.492 32 L HA 0.579 4.919 4.340 -0.000 0.000 0.259 32 L C -2.766 174.114 176.870 0.016 0.000 1.229 32 L CA -1.653 53.184 54.840 -0.004 0.000 0.903 32 L CB 0.569 42.516 42.059 -0.187 0.000 1.114 32 L HN 0.249 nan 8.230 nan 0.000 0.494 33 P HA 0.064 nan 4.420 nan 0.000 0.266 33 P C 0.551 177.850 177.300 -0.003 0.000 1.193 33 P CA 0.056 63.168 63.100 0.021 0.000 0.770 33 P CB 0.756 32.464 31.700 0.013 0.000 0.836 34 K N 2.624 123.028 120.400 0.006 0.000 2.074 34 K HA -0.240 4.080 4.320 -0.000 0.000 0.209 34 K C 1.769 178.365 176.600 -0.007 0.000 1.048 34 K CA 1.790 58.078 56.287 0.002 0.000 0.926 34 K CB -0.557 31.950 32.500 0.010 0.000 0.713 34 K HN 0.501 nan 8.250 nan 0.000 0.444 35 A N 0.966 123.783 122.820 -0.005 0.000 1.940 35 A HA -0.232 4.088 4.320 -0.000 0.000 0.219 35 A C 1.956 179.533 177.584 -0.011 0.000 1.176 35 A CA 2.067 54.101 52.037 -0.006 0.000 0.631 35 A CB -0.539 18.460 19.000 -0.003 0.000 0.814 35 A HN 0.569 nan 8.150 nan 0.000 0.446 36 E N -0.414 119.774 120.200 -0.020 0.000 2.072 36 E HA -0.116 4.234 4.350 -0.000 0.000 0.190 36 E C 1.784 178.349 176.600 -0.058 0.000 0.982 36 E CA 1.109 57.487 56.400 -0.036 0.000 0.803 36 E CB -0.364 29.305 29.700 -0.051 0.000 0.755 36 E HN 0.398 nan 8.360 nan 0.000 0.453 37 L N 0.496 121.681 121.223 -0.063 0.000 1.989 37 L HA -0.115 4.224 4.340 -0.000 0.000 0.211 37 L C 2.116 178.967 176.870 -0.031 0.000 1.071 37 L CA 1.769 56.573 54.840 -0.059 0.000 0.749 37 L CB -0.713 41.322 42.059 -0.040 0.000 0.890 37 L HN 0.301 nan 8.230 nan 0.000 0.431 38 L N -0.246 120.965 121.223 -0.019 0.000 2.013 38 L HA -0.296 4.044 4.340 -0.000 0.000 0.212 38 L C 2.717 179.582 176.870 -0.009 0.000 1.073 38 L CA 2.106 56.940 54.840 -0.010 0.000 0.753 38 L CB -0.785 41.270 42.059 -0.006 0.000 0.890 38 L HN 0.390 nan 8.230 nan 0.000 0.432 39 K N 0.373 120.767 120.400 -0.010 0.000 2.063 39 K HA -0.189 4.131 4.320 -0.000 0.000 0.208 39 K C 2.234 178.832 176.600 -0.005 0.000 1.048 39 K CA 1.493 57.776 56.287 -0.005 0.000 0.928 39 K CB 0.026 32.524 32.500 -0.003 0.000 0.713 39 K HN 0.253 nan 8.250 nan 0.000 0.442 40 R N -0.104 120.389 120.500 -0.011 0.000 2.161 40 R HA 0.005 4.345 4.340 -0.000 0.000 0.213 40 R C 2.195 178.492 176.300 -0.005 0.000 1.055 40 R CA 0.564 56.660 56.100 -0.007 0.000 0.996 40 R CB -0.014 30.277 30.300 -0.014 0.000 0.901 40 R HN 0.084 nan 8.270 nan 0.000 0.456 41 V N 1.756 121.665 119.914 -0.008 0.000 2.871 41 V HA -0.088 4.032 4.120 -0.000 0.000 0.256 41 V C 0.817 176.910 176.094 -0.001 0.000 1.082 41 V CA 0.693 62.991 62.300 -0.004 0.000 1.105 41 V CB -0.255 31.565 31.823 -0.005 0.000 0.713 41 V HN 0.244 nan 8.190 nan 0.000 0.473 42 E N -0.078 120.122 120.200 -0.001 0.000 2.493 42 E HA 0.238 4.588 4.350 -0.000 0.000 0.255 42 E C 1.176 177.777 176.600 0.002 0.000 0.999 42 E CA 0.754 57.154 56.400 0.001 0.000 0.934 42 E CB -0.058 29.643 29.700 0.001 0.000 0.940 42 E HN 0.565 nan 8.360 nan 0.000 0.473 43 G N 2.621 111.422 108.800 0.002 0.000 2.199 43 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.254 43 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.254 43 G C 0.242 175.145 174.900 0.004 0.000 0.982 43 G CA 0.063 45.164 45.100 0.003 0.000 0.632 43 G HN 0.874 nan 8.290 nan 0.000 0.529 44 A N -0.372 122.451 122.820 0.004 0.000 2.401 44 A HA 0.741 5.061 4.320 -0.000 0.000 0.259 44 A C 1.356 178.943 177.584 0.005 0.000 1.103 44 A CA 0.643 52.683 52.037 0.005 0.000 0.789 44 A CB 1.577 20.580 19.000 0.005 0.000 1.035 44 A HN 1.284 nan 8.150 nan 0.000 0.491 45 V N 2.240 122.157 119.914 0.006 0.000 3.354 45 V HA 0.390 4.510 4.120 -0.000 0.000 0.258 45 V C 0.962 177.060 176.094 0.008 0.000 1.159 45 V CA 1.538 63.842 62.300 0.006 0.000 1.125 45 V CB -0.109 31.718 31.823 0.006 0.000 0.774 45 V HN 1.135 nan 8.190 nan 0.000 0.464 46 G N -0.056 108.750 108.800 0.009 0.000 2.659 46 G HA2 0.603 4.563 3.960 -0.000 0.000 0.296 46 G HA3 0.603 4.563 3.960 -0.000 0.000 0.296 46 G C -2.199 172.709 174.900 0.014 0.000 1.369 46 G CA -0.504 44.604 45.100 0.013 0.000 0.937 46 G HN 0.174 nan 8.290 nan 0.000 0.485 47 L N 1.049 122.283 121.223 0.019 0.000 2.464 47 L HA 0.713 5.053 4.340 -0.000 0.000 0.266 47 L C -1.198 175.693 176.870 0.036 0.000 0.965 47 L CA -0.694 54.160 54.840 0.022 0.000 0.833 47 L CB 1.871 43.941 42.059 0.018 0.000 1.296 47 L HN 0.474 nan 8.230 nan 0.000 0.405 48 I N 7.694 128.286 120.570 0.037 0.000 2.428 48 I HA 0.424 4.594 4.170 -0.000 0.000 0.279 48 I C -2.331 173.824 176.117 0.064 0.000 1.040 48 I CA -1.371 59.964 61.300 0.058 0.000 1.171 48 I CB 1.536 39.557 38.000 0.035 0.000 1.312 48 I HN 0.477 nan 8.210 nan 0.000 0.470 49 P HA 0.446 nan 4.420 nan 0.000 0.288 49 P C -0.665 176.752 177.300 0.195 0.000 1.297 49 P CA -0.302 62.877 63.100 0.132 0.000 0.864 49 P CB 2.146 33.935 31.700 0.149 0.000 1.237 50 T N -3.932 110.716 114.554 0.157 0.000 2.927 50 T HA 0.306 4.655 4.350 -0.000 0.000 0.286 50 T C 1.321 175.970 174.700 -0.085 0.000 1.040 50 T CA -0.409 61.752 62.100 0.102 0.000 1.010 50 T CB 0.369 69.270 68.868 0.055 0.000 1.177 50 T HN 0.225 nan 8.240 nan 0.000 0.546 51 V N -1.088 118.633 119.914 -0.322 0.000 3.026 51 V HA 0.002 4.122 4.120 -0.000 0.000 0.265 51 V C 1.843 177.761 176.094 -0.293 0.000 1.121 51 V CA 1.236 63.125 62.300 -0.686 0.000 1.142 51 V CB -1.149 30.445 31.823 -0.381 0.000 0.730 51 V HN 0.808 nan 8.190 nan 0.000 0.503 52 E N 0.813 120.948 120.200 -0.108 0.000 2.435 52 E HA 0.048 4.398 4.350 -0.000 0.000 0.195 52 E C -0.017 176.613 176.600 0.050 0.000 1.029 52 E CA 0.380 56.776 56.400 -0.007 0.000 0.865 52 E CB 0.011 29.717 29.700 0.010 0.000 0.833 52 E HN 0.762 nan 8.360 nan 0.000 0.510 53 D N 1.536 121.988 120.400 0.086 0.000 2.392 53 D HA 0.174 4.814 4.640 -0.000 0.000 0.228 53 D C -0.225 176.200 176.300 0.208 0.000 1.074 53 D CA -0.487 53.590 54.000 0.128 0.000 0.838 53 D CB 0.972 41.837 40.800 0.108 0.000 1.067 53 D HN -0.292 nan 8.370 nan 0.000 0.511 54 R N 1.992 122.575 120.500 0.138 0.000 2.291 54 R HA 0.193 4.533 4.340 -0.000 0.000 0.333 54 R C -0.084 176.255 176.300 0.065 0.000 1.082 54 R CA -0.353 55.819 56.100 0.121 0.000 0.948 54 R CB -0.090 30.262 30.300 0.087 0.000 1.009 54 R HN 0.377 nan 8.270 nan 0.000 0.460 55 I N 4.701 125.291 120.570 0.033 0.000 2.276 55 I HA 0.126 4.296 4.170 -0.000 0.000 0.290 55 I C 0.206 176.311 176.117 -0.020 0.000 1.109 55 I CA -0.917 60.380 61.300 -0.006 0.000 1.229 55 I CB -0.292 37.685 38.000 -0.038 0.000 1.452 55 I HN 0.521 nan 8.210 nan 0.000 0.497 56 D N 4.438 124.835 120.400 -0.005 0.000 2.588 56 D HA 0.499 5.139 4.640 -0.000 0.000 0.268 56 D C 1.131 177.426 176.300 -0.008 0.000 1.176 56 D CA -0.632 53.364 54.000 -0.007 0.000 1.080 56 D CB 0.647 41.448 40.800 0.002 0.000 1.186 56 D HN 0.216 nan 8.370 nan 0.000 0.619 57 A N -0.601 122.214 122.820 -0.007 0.000 1.908 57 A HA -0.258 4.062 4.320 -0.000 0.000 0.218 57 A C 1.978 179.560 177.584 -0.004 0.000 1.181 57 A CA 2.229 54.261 52.037 -0.007 0.000 0.627 57 A CB -1.167 17.829 19.000 -0.006 0.000 0.818 57 A HN 0.777 nan 8.150 nan 0.000 0.445 58 E N -0.213 119.986 120.200 -0.002 0.000 2.058 58 E HA -0.164 4.186 4.350 -0.000 0.000 0.194 58 E C 1.830 178.430 176.600 -0.001 0.000 0.997 58 E CA 1.700 58.099 56.400 -0.001 0.000 0.801 58 E CB -0.177 29.524 29.700 0.001 0.000 0.746 58 E HN 0.332 nan 8.360 nan 0.000 0.450 59 V N 0.940 120.854 119.914 -0.001 0.000 2.358 59 V HA -0.281 3.839 4.120 -0.000 0.000 0.246 59 V C 2.453 178.545 176.094 -0.003 0.000 1.047 59 V CA 2.007 64.306 62.300 -0.002 0.000 1.035 59 V CB -0.449 31.373 31.823 0.000 0.000 0.658 59 V HN 0.374 nan 8.190 nan 0.000 0.452 60 M N -0.297 119.300 119.600 -0.005 0.000 2.086 60 M HA -0.183 4.297 4.480 -0.000 0.000 0.261 60 M C 1.941 178.239 176.300 -0.004 0.000 1.067 60 M CA 1.844 57.141 55.300 -0.006 0.000 1.116 60 M CB -0.605 31.990 32.600 -0.009 0.000 1.348 60 M HN 0.300 nan 8.290 nan 0.000 0.407 61 D N -0.325 120.073 120.400 -0.004 0.000 2.219 61 D HA -0.119 4.521 4.640 -0.000 0.000 0.205 61 D C 2.003 178.302 176.300 -0.002 0.000 0.970 61 D CA 0.949 54.948 54.000 -0.003 0.000 0.851 61 D CB -0.277 40.522 40.800 -0.002 0.000 0.943 61 D HN 0.153 nan 8.370 nan 0.000 0.488 62 R N 1.344 121.843 120.500 -0.002 0.000 2.115 62 R HA 0.076 4.416 4.340 -0.000 0.000 0.226 62 R C 1.863 178.162 176.300 -0.001 0.000 1.100 62 R CA 1.293 57.392 56.100 -0.001 0.000 0.980 62 R CB -0.654 29.645 30.300 -0.002 0.000 0.875 62 R HN 0.022 nan 8.270 nan 0.000 0.445 63 A N 1.066 123.886 122.820 -0.001 0.000 1.902 63 A HA -0.070 4.250 4.320 -0.000 0.000 0.217 63 A C 0.327 177.911 177.584 0.000 0.000 1.181 63 A CA 1.364 53.401 52.037 -0.000 0.000 0.623 63 A CB -0.335 18.665 19.000 -0.000 0.000 0.818 63 A HN 0.432 nan 8.150 nan 0.000 0.443 64 K N -2.012 118.388 120.400 -0.000 0.000 3.653 64 K HA -0.177 4.143 4.320 -0.000 0.000 0.275 64 K C 0.531 177.132 176.600 0.001 0.000 0.962 64 K CA 0.286 56.573 56.287 -0.000 0.000 0.773 64 K CB -2.148 30.352 32.500 0.000 0.000 1.463 64 K HN 1.451 nan 8.250 nan 0.000 0.450 65 G N -0.322 108.478 108.800 0.001 0.000 2.559 65 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.202 65 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.202 65 G C -0.327 174.574 174.900 0.002 0.000 0.992 65 G CA -0.411 44.690 45.100 0.001 0.000 0.764 65 G HN 0.232 nan 8.290 nan 0.000 0.525 66 L N 1.574 122.798 121.223 0.001 0.000 2.462 66 L HA 0.571 4.911 4.340 -0.000 0.000 0.272 66 L C 1.240 178.111 176.870 0.002 0.000 1.166 66 L CA 0.696 55.537 54.840 0.002 0.000 0.880 66 L CB 0.610 42.669 42.059 0.001 0.000 1.142 66 L HN 0.177 nan 8.230 nan 0.000 0.473 67 K N 3.529 123.931 120.400 0.003 0.000 2.365 67 K HA 0.280 4.600 4.320 -0.000 0.000 0.195 67 K C -0.649 175.954 176.600 0.005 0.000 1.079 67 K CA 0.190 56.479 56.287 0.004 0.000 0.979 67 K CB 0.885 33.388 32.500 0.005 0.000 0.929 67 K HN 0.433 nan 8.250 nan 0.000 0.523 68 V N 1.350 121.268 119.914 0.007 0.000 2.891 68 V HA 0.388 4.508 4.120 -0.000 0.000 0.304 68 V C -1.979 174.122 176.094 0.013 0.000 1.171 68 V CA -0.808 61.498 62.300 0.010 0.000 0.943 68 V CB 1.927 33.760 31.823 0.016 0.000 1.037 68 V HN 0.044 nan 8.190 nan 0.000 0.427 69 I N 6.526 127.103 120.570 0.011 0.000 2.388 69 I HA 0.560 4.730 4.170 -0.000 0.000 0.281 69 I C 0.545 176.681 176.117 0.032 0.000 1.046 69 I CA -0.429 60.879 61.300 0.015 0.000 1.187 69 I CB 1.601 39.596 38.000 -0.008 0.000 1.351 69 I HN 0.752 nan 8.210 nan 0.000 0.472 70 A N 5.929 128.781 122.820 0.053 0.000 2.650 70 A HA 0.337 4.657 4.320 -0.000 0.000 0.320 70 A C 0.196 177.851 177.584 0.118 0.000 1.466 70 A CA -0.332 51.753 52.037 0.080 0.000 1.099 70 A CB -0.383 18.662 19.000 0.075 0.000 1.136 70 A HN 0.756 nan 8.150 nan 0.000 0.532 71 C N 1.403 120.782 119.300 0.132 0.000 2.634 71 C HA 0.018 4.478 4.460 -0.000 0.000 0.418 71 C C 0.688 175.809 174.990 0.219 0.000 1.373 71 C CA 0.389 59.520 59.018 0.188 0.000 1.756 71 C CB -1.229 26.630 27.740 0.198 0.000 2.589 71 C HN 0.732 nan 8.230 nan 0.000 0.602 72 Y N 4.381 124.737 120.300 0.093 0.000 2.817 72 Y HA 0.459 5.009 4.550 0.000 0.000 0.339 72 Y C 0.617 176.546 175.900 0.047 0.000 1.281 72 Y CA 0.301 58.432 58.100 0.052 0.000 1.564 72 Y CB -0.691 37.787 38.460 0.030 0.000 1.628 72 Y HN 0.941 nan 8.280 nan 0.000 0.489 73 S N 0.324 115.994 115.700 -0.049 0.000 2.707 73 S HA 0.099 4.568 4.470 -0.000 0.000 0.270 73 S C -0.785 173.833 174.600 0.029 0.000 1.031 73 S CA -0.340 57.825 58.200 -0.059 0.000 0.866 73 S CB 0.476 63.694 63.200 0.030 0.000 1.114 73 S HN 0.312 nan 8.310 nan 0.000 0.465 74 V N 0.821 120.752 119.914 0.030 0.000 2.685 74 V HA 0.421 4.541 4.120 -0.000 0.000 0.244 74 V C 1.229 177.469 176.094 0.244 0.000 1.054 74 V CA 1.679 64.033 62.300 0.090 0.000 1.076 74 V CB -0.365 31.462 31.823 0.006 0.000 0.725 74 V HN 1.328 nan 8.190 nan 0.000 0.467 75 G N -0.169 108.736 108.800 0.174 0.000 2.432 75 G HA2 0.417 4.377 3.960 -0.000 0.000 0.257 75 G HA3 0.417 4.377 3.960 -0.000 0.000 0.257 75 G C 0.111 175.160 174.900 0.249 0.000 1.238 75 G CA 0.504 45.715 45.100 0.186 0.000 0.838 75 G HN 1.011 nan 8.290 nan 0.000 0.547 76 V N -0.403 119.627 119.914 0.194 0.000 3.111 76 V HA 0.211 4.331 4.120 -0.000 0.000 0.343 76 V C 1.040 177.183 176.094 0.081 0.000 1.417 76 V CA 0.461 62.836 62.300 0.124 0.000 1.142 76 V CB 0.272 32.081 31.823 -0.024 0.000 1.114 76 V HN 0.732 nan 8.190 nan 0.000 0.520 77 D N 1.638 122.148 120.400 0.185 0.000 2.350 77 D HA -0.254 4.386 4.640 -0.000 0.000 0.216 77 D C 1.446 177.836 176.300 0.150 0.000 0.968 77 D CA 1.656 55.734 54.000 0.130 0.000 0.894 77 D CB -0.362 40.516 40.800 0.129 0.000 0.909 77 D HN 0.900 nan 8.370 nan 0.000 0.520 78 H N -1.147 117.949 119.070 0.044 0.000 2.539 78 H HA 0.417 4.973 4.556 -0.000 0.000 0.269 78 H C 0.099 175.446 175.328 0.031 0.000 0.980 78 H CA -0.530 55.542 56.048 0.041 0.000 1.152 78 H CB 0.276 30.069 29.762 0.050 0.000 1.407 78 H HN -0.098 nan 8.280 nan 0.000 0.564 79 V N 1.595 121.329 119.914 -0.300 0.000 2.495 79 V HA 0.046 4.166 4.120 -0.000 0.000 0.298 79 V C -0.252 175.776 176.094 -0.111 0.000 1.031 79 V CA -1.079 61.075 62.300 -0.244 0.000 0.871 79 V CB 1.777 33.406 31.823 -0.323 0.000 0.988 79 V HN 0.331 nan 8.190 nan 0.000 0.432 80 D N 4.203 124.562 120.400 -0.069 0.000 2.416 80 D HA 0.163 4.803 4.640 -0.000 0.000 0.240 80 D C 1.148 177.421 176.300 -0.046 0.000 1.250 80 D CA 0.126 54.101 54.000 -0.042 0.000 0.967 80 D CB 0.724 41.509 40.800 -0.026 0.000 1.059 80 D HN 0.489 nan 8.370 nan 0.000 0.512 81 L N 2.443 123.637 121.223 -0.048 0.000 2.042 81 L HA -0.164 4.176 4.340 -0.000 0.000 0.210 81 L C 2.141 178.991 176.870 -0.033 0.000 1.076 81 L CA 0.873 55.684 54.840 -0.047 0.000 0.749 81 L CB -0.218 41.812 42.059 -0.049 0.000 0.893 81 L HN 0.298 nan 8.230 nan 0.000 0.432 82 E N 0.297 120.482 120.200 -0.025 0.000 2.150 82 E HA -0.132 4.218 4.350 -0.000 0.000 0.193 82 E C 2.305 178.894 176.600 -0.017 0.000 0.985 82 E CA 1.227 57.616 56.400 -0.019 0.000 0.814 82 E CB -0.159 29.532 29.700 -0.014 0.000 0.752 82 E HN 0.465 nan 8.360 nan 0.000 0.466 83 A N 1.439 124.248 122.820 -0.019 0.000 1.898 83 A HA -0.041 4.279 4.320 -0.000 0.000 0.216 83 A C 2.409 179.983 177.584 -0.017 0.000 1.181 83 A CA 1.858 53.885 52.037 -0.016 0.000 0.620 83 A CB -0.493 18.497 19.000 -0.016 0.000 0.819 83 A HN 0.259 nan 8.150 nan 0.000 0.442 84 A N -0.295 122.511 122.820 -0.022 0.000 1.898 84 A HA -0.150 4.170 4.320 -0.000 0.000 0.216 84 A C 2.256 179.830 177.584 -0.017 0.000 1.181 84 A CA 1.694 53.718 52.037 -0.022 0.000 0.620 84 A CB -0.501 18.481 19.000 -0.030 0.000 0.819 84 A HN 0.547 nan 8.150 nan 0.000 0.442 85 R N 0.498 120.987 120.500 -0.019 0.000 2.073 85 R HA -0.195 4.144 4.340 -0.000 0.000 0.234 85 R C 2.097 178.390 176.300 -0.011 0.000 1.134 85 R CA 1.873 57.964 56.100 -0.015 0.000 0.952 85 R CB -0.353 29.938 30.300 -0.016 0.000 0.850 85 R HN 0.803 nan 8.270 nan 0.000 0.433 86 E N -0.288 119.906 120.200 -0.011 0.000 2.409 86 E HA -0.175 4.175 4.350 -0.000 0.000 0.198 86 E C 1.303 177.899 176.600 -0.007 0.000 1.024 86 E CA 0.801 57.196 56.400 -0.008 0.000 0.861 86 E CB 0.009 29.704 29.700 -0.008 0.000 0.788 86 E HN 0.339 nan 8.360 nan 0.000 0.521 87 R N -0.172 120.323 120.500 -0.008 0.000 2.397 87 R HA 0.170 4.509 4.340 -0.000 0.000 0.241 87 R C 0.845 177.141 176.300 -0.006 0.000 0.914 87 R CA 0.374 56.470 56.100 -0.006 0.000 1.071 87 R CB 0.880 31.176 30.300 -0.007 0.000 1.116 87 R HN 0.313 nan 8.270 nan 0.000 0.524 88 G N 1.772 110.568 108.800 -0.006 0.000 2.153 88 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.252 88 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.252 88 G C 0.111 175.008 174.900 -0.005 0.000 0.994 88 G CA -0.038 45.059 45.100 -0.005 0.000 0.698 88 G HN 0.243 nan 8.290 nan 0.000 0.521 89 I N 1.220 121.786 120.570 -0.008 0.000 2.342 89 I HA 0.375 4.545 4.170 -0.000 0.000 0.291 89 I C 0.792 176.904 176.117 -0.010 0.000 1.010 89 I CA -1.023 60.273 61.300 -0.007 0.000 1.308 89 I CB 0.795 38.789 38.000 -0.009 0.000 1.400 89 I HN -0.065 nan 8.210 nan 0.000 0.488 90 R N 5.156 125.653 120.500 -0.005 0.000 2.490 90 R HA 0.545 4.885 4.340 -0.000 0.000 0.278 90 R C -0.784 175.511 176.300 -0.008 0.000 1.069 90 R CA -0.627 55.469 56.100 -0.006 0.000 1.080 90 R CB 1.115 31.417 30.300 0.002 0.000 1.030 90 R HN 0.325 nan 8.270 nan 0.000 0.491 91 V N 1.808 121.712 119.914 -0.016 0.000 2.588 91 V HA 0.473 4.593 4.120 -0.000 0.000 0.304 91 V C 0.269 176.353 176.094 -0.017 0.000 1.042 91 V CA -0.692 61.594 62.300 -0.023 0.000 0.877 91 V CB 1.973 33.764 31.823 -0.053 0.000 0.996 91 V HN 1.017 nan 8.190 nan 0.000 0.425 92 T N 0.822 115.389 114.554 0.022 0.000 2.864 92 T HA 0.857 5.207 4.350 -0.000 0.000 0.289 92 T C -0.637 174.163 174.700 0.166 0.000 1.082 92 T CA -0.595 61.553 62.100 0.080 0.000 1.009 92 T CB 2.302 71.229 68.868 0.098 0.000 1.234 92 T HN 1.008 nan 8.240 nan 0.000 0.526 93 H N -1.947 117.139 119.070 0.026 0.000 3.015 93 H HA 0.723 5.279 4.556 -0.000 0.000 0.282 93 H C -0.872 174.464 175.328 0.014 0.000 1.508 93 H CA -0.948 55.118 56.048 0.030 0.000 1.209 93 H CB 1.302 31.082 29.762 0.031 0.000 1.869 93 H HN 0.758 nan 8.280 nan 0.000 0.591 94 T N -0.243 114.230 114.554 -0.135 0.000 3.401 94 T HA 0.378 4.728 4.350 -0.000 0.000 0.341 94 T C -2.878 171.633 174.700 -0.314 0.000 1.674 94 T CA -1.600 60.371 62.100 -0.216 0.000 1.600 94 T CB 0.471 69.248 68.868 -0.152 0.000 0.974 94 T HN 0.406 nan 8.240 nan 0.000 0.672 95 P HA 0.515 nan 4.420 nan 0.000 0.278 95 P C 1.165 178.358 177.300 -0.179 0.000 1.266 95 P CA 0.524 63.422 63.100 -0.335 0.000 0.807 95 P CB 1.129 32.579 31.700 -0.417 0.000 1.094 96 G N 0.005 108.735 108.800 -0.116 0.000 3.078 96 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.227 96 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.227 96 G C 1.201 176.059 174.900 -0.069 0.000 1.306 96 G CA 0.588 45.642 45.100 -0.078 0.000 0.841 96 G HN 0.543 nan 8.290 nan 0.000 0.530 97 V N 1.910 121.776 119.914 -0.080 0.000 2.568 97 V HA 0.039 4.159 4.120 -0.000 0.000 0.253 97 V C 2.300 178.354 176.094 -0.067 0.000 1.072 97 V CA 3.063 65.322 62.300 -0.067 0.000 1.084 97 V CB -0.203 31.576 31.823 -0.073 0.000 0.676 97 V HN 1.100 nan 8.190 nan 0.000 0.469 98 L N -2.403 118.772 121.223 -0.080 0.000 2.693 98 L HA 0.388 4.728 4.340 -0.000 0.000 0.235 98 L C 1.901 178.744 176.870 -0.044 0.000 1.127 98 L CA 0.971 55.770 54.840 -0.068 0.000 0.914 98 L CB -1.443 40.560 42.059 -0.092 0.000 1.193 98 L HN -0.020 nan 8.230 nan 0.000 0.502 99 T N 0.153 114.681 114.554 -0.045 0.000 2.622 99 T HA -0.143 4.207 4.350 -0.000 0.000 0.266 99 T C 1.707 176.390 174.700 -0.029 0.000 1.047 99 T CA 2.132 64.210 62.100 -0.037 0.000 1.159 99 T CB -0.095 68.748 68.868 -0.041 0.000 0.863 99 T HN 0.402 nan 8.240 nan 0.000 0.422 100 E N 1.202 121.387 120.200 -0.024 0.000 2.110 100 E HA -0.026 4.324 4.350 -0.000 0.000 0.193 100 E C 2.549 179.145 176.600 -0.007 0.000 0.988 100 E CA 1.131 57.522 56.400 -0.015 0.000 0.804 100 E CB -0.601 29.093 29.700 -0.011 0.000 0.745 100 E HN 0.521 nan 8.360 nan 0.000 0.458 101 A N 0.918 123.733 122.820 -0.009 0.000 1.902 101 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 101 A C 2.449 180.037 177.584 0.007 0.000 1.181 101 A CA 2.072 54.108 52.037 -0.001 0.000 0.623 101 A CB -0.862 18.133 19.000 -0.008 0.000 0.818 101 A HN 0.249 nan 8.150 nan 0.000 0.443 102 T N 0.239 114.797 114.554 0.007 0.000 2.821 102 T HA 0.048 4.398 4.350 -0.000 0.000 0.267 102 T C 2.195 176.913 174.700 0.029 0.000 1.046 102 T CA 1.361 63.477 62.100 0.026 0.000 1.139 102 T CB -0.382 68.507 68.868 0.035 0.000 0.871 102 T HN 0.578 nan 8.240 nan 0.000 0.454 103 A N 2.042 124.865 122.820 0.004 0.000 1.902 103 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 103 A C 2.098 179.687 177.584 0.008 0.000 1.181 103 A CA 1.615 53.647 52.037 -0.009 0.000 0.623 103 A CB -0.601 18.379 19.000 -0.034 0.000 0.818 103 A HN 0.322 nan 8.150 nan 0.000 0.443 104 D N -0.128 120.280 120.400 0.013 0.000 2.097 104 D HA -0.142 4.498 4.640 -0.000 0.000 0.195 104 D C 1.879 178.188 176.300 0.016 0.000 0.989 104 D CA 0.915 54.927 54.000 0.021 0.000 0.827 104 D CB -0.384 40.430 40.800 0.023 0.000 0.966 104 D HN 0.296 nan 8.370 nan 0.000 0.456 105 L N 1.114 122.348 121.223 0.018 0.000 2.093 105 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 105 L C 1.838 178.713 176.870 0.009 0.000 1.085 105 L CA 1.582 56.432 54.840 0.016 0.000 0.755 105 L CB -1.012 41.063 42.059 0.026 0.000 0.904 105 L HN 0.029 nan 8.230 nan 0.000 0.435 106 T N 0.666 115.233 114.554 0.021 0.000 2.708 106 T HA -0.164 4.186 4.350 -0.000 0.000 0.266 106 T C 2.032 176.718 174.700 -0.023 0.000 1.037 106 T CA 0.997 63.111 62.100 0.022 0.000 1.146 106 T CB -0.096 68.828 68.868 0.093 0.000 0.865 106 T HN 0.162 nan 8.240 nan 0.000 0.435 107 L N 0.900 122.100 121.223 -0.039 0.000 2.093 107 L HA 0.028 4.368 4.340 -0.000 0.000 0.208 107 L C 2.945 179.748 176.870 -0.112 0.000 1.085 107 L CA 1.544 56.317 54.840 -0.112 0.000 0.755 107 L CB -1.615 40.385 42.059 -0.099 0.000 0.904 107 L HN 0.261 nan 8.230 nan 0.000 0.435 108 A N -0.123 122.667 122.820 -0.049 0.000 1.902 108 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 108 A C 2.338 179.897 177.584 -0.041 0.000 1.181 108 A CA 1.361 53.378 52.037 -0.033 0.000 0.623 108 A CB -0.580 18.417 19.000 -0.005 0.000 0.818 108 A HN 0.379 nan 8.150 nan 0.000 0.443 109 L N -1.129 120.071 121.223 -0.038 0.000 2.056 109 L HA -0.155 4.185 4.340 -0.000 0.000 0.207 109 L C 2.561 179.400 176.870 -0.051 0.000 1.078 109 L CA 1.079 55.898 54.840 -0.037 0.000 0.749 109 L CB -0.500 41.538 42.059 -0.034 0.000 0.901 109 L HN 0.481 nan 8.230 nan 0.000 0.433 110 L N 0.030 121.205 121.223 -0.080 0.000 2.012 110 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 110 L C 2.303 179.107 176.870 -0.110 0.000 1.073 110 L CA 1.833 56.610 54.840 -0.104 0.000 0.748 110 L CB -0.508 41.457 42.059 -0.158 0.000 0.891 110 L HN 0.100 nan 8.230 nan 0.000 0.431 111 L N -0.698 120.442 121.223 -0.139 0.000 2.093 111 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 111 L C 2.666 179.509 176.870 -0.046 0.000 1.085 111 L CA 1.093 55.866 54.840 -0.113 0.000 0.755 111 L CB -0.909 41.080 42.059 -0.117 0.000 0.904 111 L HN 0.393 nan 8.230 nan 0.000 0.435 112 A N -0.349 122.451 122.820 -0.033 0.000 1.902 112 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 112 A C 2.309 179.898 177.584 0.008 0.000 1.181 112 A CA 1.904 53.935 52.037 -0.011 0.000 0.623 112 A CB -0.724 18.270 19.000 -0.010 0.000 0.818 112 A HN 0.193 nan 8.150 nan 0.000 0.443 113 V N -0.392 119.532 119.914 0.016 0.000 2.255 113 V HA -0.140 3.980 4.120 -0.000 0.000 0.243 113 V C 3.070 179.272 176.094 0.180 0.000 1.038 113 V CA 1.742 64.085 62.300 0.071 0.000 1.008 113 V CB -1.341 30.523 31.823 0.067 0.000 0.645 113 V HN 0.593 nan 8.190 nan 0.000 0.449 114 A N 0.061 122.940 122.820 0.098 0.000 1.917 114 A HA -0.213 4.107 4.320 -0.000 0.000 0.219 114 A C 2.082 179.701 177.584 0.058 0.000 1.182 114 A CA 1.723 53.775 52.037 0.025 0.000 0.633 114 A CB -0.355 18.571 19.000 -0.124 0.000 0.819 114 A HN 0.435 nan 8.150 nan 0.000 0.448 115 R N -1.162 119.358 120.500 0.033 0.000 2.427 115 R HA 0.200 4.540 4.340 -0.000 0.000 0.262 115 R C -0.216 176.096 176.300 0.021 0.000 0.943 115 R CA 0.033 56.146 56.100 0.022 0.000 1.081 115 R CB -0.382 29.917 30.300 -0.002 0.000 1.166 115 R HN 0.633 nan 8.270 nan 0.000 0.534 116 R N -0.023 120.503 120.500 0.044 0.000 3.251 116 R HA -0.144 4.196 4.340 -0.000 0.000 0.249 116 R C 0.865 177.149 176.300 -0.026 0.000 0.949 116 R CA 0.364 56.465 56.100 0.001 0.000 0.645 116 R CB -2.331 27.956 30.300 -0.022 0.000 1.065 116 R HN -0.019 nan 8.270 nan 0.000 0.452 117 V N -0.602 119.303 119.914 -0.015 0.000 2.379 117 V HA -0.209 3.911 4.120 -0.000 0.000 0.245 117 V C 2.220 178.306 176.094 -0.014 0.000 1.044 117 V CA 1.999 64.287 62.300 -0.020 0.000 1.036 117 V CB -0.092 31.725 31.823 -0.009 0.000 0.664 117 V HN 0.384 nan 8.190 nan 0.000 0.453 118 V N 0.216 120.127 119.914 -0.004 0.000 2.358 118 V HA -0.271 3.849 4.120 -0.000 0.000 0.246 118 V C 2.441 178.540 176.094 0.008 0.000 1.047 118 V CA 2.297 64.601 62.300 0.006 0.000 1.035 118 V CB -0.586 31.244 31.823 0.012 0.000 0.658 118 V HN 0.688 nan 8.190 nan 0.000 0.452 119 E N 0.578 120.775 120.200 -0.004 0.000 2.072 119 E HA -0.165 4.185 4.350 -0.000 0.000 0.191 119 E C 2.270 178.875 176.600 0.009 0.000 0.985 119 E CA 1.372 57.771 56.400 -0.001 0.000 0.801 119 E CB -0.419 29.262 29.700 -0.032 0.000 0.750 119 E HN 0.558 nan 8.360 nan 0.000 0.452 120 G N 0.682 109.463 108.800 -0.031 0.000 2.402 120 G HA2 -0.237 3.722 3.960 -0.000 0.000 0.216 120 G HA3 -0.237 3.722 3.960 -0.000 0.000 0.216 120 G C 1.665 176.567 174.900 0.004 0.000 1.162 120 G CA 0.843 45.911 45.100 -0.054 0.000 0.777 120 G HN 0.410 nan 8.290 nan 0.000 0.539 121 A N 1.198 124.019 122.820 0.001 0.000 1.902 121 A HA 0.241 4.561 4.320 -0.000 0.000 0.217 121 A C 2.799 180.413 177.584 0.051 0.000 1.181 121 A CA 2.273 54.320 52.037 0.017 0.000 0.623 121 A CB -0.740 18.269 19.000 0.016 0.000 0.818 121 A HN 0.760 nan 8.150 nan 0.000 0.443 122 A N -1.634 121.222 122.820 0.059 0.000 1.930 122 A HA -0.086 4.234 4.320 -0.000 0.000 0.217 122 A C 2.119 179.759 177.584 0.093 0.000 1.175 122 A CA 1.585 53.661 52.037 0.066 0.000 0.627 122 A CB -0.804 18.231 19.000 0.058 0.000 0.815 122 A HN 0.707 nan 8.150 nan 0.000 0.443 123 Y N 0.683 120.974 120.300 -0.016 0.000 2.128 123 Y HA -0.166 4.384 4.550 -0.000 0.000 0.284 123 Y C 2.632 178.559 175.900 0.046 0.000 1.154 123 Y CA 1.561 59.657 58.100 -0.006 0.000 1.149 123 Y CB -0.436 37.992 38.460 -0.054 0.000 0.976 123 Y HN 0.307 nan 8.280 nan 0.000 0.505 124 A N 0.247 123.148 122.820 0.135 0.000 1.897 124 A HA -0.137 4.183 4.320 -0.000 0.000 0.215 124 A C 2.368 180.031 177.584 0.132 0.000 1.181 124 A CA 1.510 53.656 52.037 0.182 0.000 0.620 124 A CB -0.755 18.347 19.000 0.170 0.000 0.821 124 A HN 0.513 nan 8.150 nan 0.000 0.443 125 R N -0.238 120.313 120.500 0.084 0.000 2.096 125 R HA -0.147 4.192 4.340 -0.000 0.000 0.235 125 R C 0.692 177.007 176.300 0.026 0.000 1.127 125 R CA 1.721 57.856 56.100 0.059 0.000 0.968 125 R CB -0.237 30.091 30.300 0.048 0.000 0.861 125 R HN 0.395 nan 8.270 nan 0.000 0.440 126 D N -1.073 119.326 120.400 -0.003 0.000 2.363 126 D HA 0.050 4.690 4.640 -0.000 0.000 0.226 126 D C 0.905 177.172 176.300 -0.056 0.000 1.020 126 D CA 1.142 55.125 54.000 -0.028 0.000 0.892 126 D CB 0.426 41.205 40.800 -0.035 0.000 0.900 126 D HN 0.545 nan 8.370 nan 0.000 0.531 127 G N 0.670 109.435 108.800 -0.059 0.000 2.132 127 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.234 127 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.234 127 G C 0.898 175.716 174.900 -0.136 0.000 0.989 127 G CA 0.192 45.254 45.100 -0.063 0.000 0.676 127 G HN 0.406 nan 8.290 nan 0.000 0.522 128 L N -1.350 119.681 121.223 -0.319 0.000 2.529 128 L HA 0.272 4.612 4.340 -0.000 0.000 0.223 128 L C 1.509 178.088 176.870 -0.484 0.000 1.113 128 L CA -0.352 54.187 54.840 -0.501 0.000 0.861 128 L CB 0.062 41.620 42.059 -0.836 0.000 1.012 128 L HN 0.343 nan 8.230 nan 0.000 0.461 129 W N 2.864 123.850 121.300 -0.524 0.000 2.585 129 W HA 0.126 4.786 4.660 -0.000 0.000 0.337 129 W C 0.693 177.212 176.519 -0.000 0.000 1.226 129 W CA -0.627 56.664 57.345 -0.090 0.000 1.463 129 W CB 0.270 29.758 29.460 0.046 0.000 1.458 129 W HN -0.041 nan 8.180 nan 0.000 0.458 130 K N 4.041 124.586 120.400 0.241 0.000 2.425 130 K HA 0.537 4.857 4.320 -0.000 0.000 0.201 130 K C 0.090 176.739 176.600 0.082 0.000 1.128 130 K CA 0.273 56.590 56.287 0.050 0.000 1.000 130 K CB 0.970 33.504 32.500 0.057 0.000 0.961 130 K HN 0.233 nan 8.250 nan 0.000 0.555 131 A N 0.463 123.452 122.820 0.283 0.000 2.544 131 A HA 0.358 4.678 4.320 -0.000 0.000 0.291 131 A C -2.356 175.523 177.584 0.492 0.000 1.055 131 A CA -0.875 51.353 52.037 0.317 0.000 0.651 131 A CB 0.112 19.256 19.000 0.241 0.000 1.296 131 A HN 0.259 nan 8.150 nan 0.000 0.431 132 W N 1.910 123.385 121.300 0.292 0.000 2.316 132 W HA 0.669 5.329 4.660 -0.000 0.000 0.321 132 W C -0.239 176.421 176.519 0.235 0.000 1.203 132 W CA 0.661 58.163 57.345 0.262 0.000 1.214 132 W CB 0.603 30.177 29.460 0.190 0.000 1.169 132 W HN 0.792 nan 8.180 nan 0.000 0.561 133 H N 6.353 125.023 119.070 -0.667 0.000 2.974 133 H HA 0.221 4.777 4.556 0.000 0.000 0.366 133 H C -1.986 172.714 175.328 -1.047 0.000 1.155 133 H CA -1.631 54.080 56.048 -0.561 0.000 1.186 133 H CB 2.566 32.192 29.762 -0.227 0.000 1.799 133 H HN 0.175 nan 8.280 nan 0.000 0.541 134 P HA -0.104 nan 4.420 nan 0.000 0.218 134 P C 0.108 177.251 177.300 -0.262 0.000 1.146 134 P CA 1.380 64.144 63.100 -0.559 0.000 0.813 134 P CB 0.347 31.867 31.700 -0.299 0.000 0.778 135 E N -1.507 118.708 120.200 0.026 0.000 2.558 135 E HA 0.135 4.485 4.350 -0.000 0.000 0.205 135 E C -0.112 176.451 176.600 -0.062 0.000 1.006 135 E CA -0.482 55.937 56.400 0.032 0.000 0.961 135 E CB 0.020 29.783 29.700 0.105 0.000 1.044 135 E HN 0.112 nan 8.360 nan 0.000 0.465 136 L N 1.156 122.285 121.223 -0.156 0.000 2.319 136 L HA 0.135 4.475 4.340 -0.000 0.000 0.280 136 L C 0.162 176.865 176.870 -0.280 0.000 1.099 136 L CA 0.142 54.826 54.840 -0.260 0.000 0.828 136 L CB 0.216 42.089 42.059 -0.309 0.000 1.150 136 L HN 0.200 nan 8.230 nan 0.000 0.442 137 L N 5.538 126.591 121.223 -0.283 0.000 3.739 137 L HA -0.264 4.076 4.340 -0.000 0.000 0.442 137 L C -0.271 176.519 176.870 -0.133 0.000 1.241 137 L CA 0.196 54.896 54.840 -0.234 0.000 0.819 137 L CB -1.571 40.302 42.059 -0.311 0.000 1.679 137 L HN 0.516 nan 8.230 nan 0.000 0.889 138 L N 0.227 121.397 121.223 -0.089 0.000 2.455 138 L HA 0.363 4.703 4.340 -0.000 0.000 0.272 138 L C 1.336 178.234 176.870 0.046 0.000 1.174 138 L CA 0.729 55.549 54.840 -0.032 0.000 0.869 138 L CB 0.579 42.626 42.059 -0.021 0.000 1.130 138 L HN 0.341 nan 8.230 nan 0.000 0.474 139 G N 3.519 112.348 108.800 0.048 0.000 3.217 139 G HA2 0.660 4.620 3.960 -0.000 0.000 0.213 139 G HA3 0.660 4.620 3.960 -0.000 0.000 0.213 139 G C -0.991 173.874 174.900 -0.059 0.000 1.294 139 G CA -0.816 44.353 45.100 0.114 0.000 0.987 139 G HN 0.357 nan 8.290 nan 0.000 0.584 140 L N 1.315 122.384 121.223 -0.257 0.000 2.296 140 L HA 0.331 4.671 4.340 -0.000 0.000 0.286 140 L C -0.824 175.922 176.870 -0.206 0.000 1.023 140 L CA -0.817 53.800 54.840 -0.371 0.000 0.812 140 L CB 1.691 43.309 42.059 -0.735 0.000 1.223 140 L HN 0.360 nan 8.230 nan 0.000 0.421 141 D N 3.891 124.209 120.400 -0.137 0.000 2.348 141 D HA 0.126 4.766 4.640 -0.000 0.000 0.253 141 D C 1.074 177.325 176.300 -0.081 0.000 1.161 141 D CA -0.065 53.891 54.000 -0.074 0.000 0.876 141 D CB 2.208 42.984 40.800 -0.041 0.000 1.160 141 D HN 0.449 nan 8.370 nan 0.000 0.459 142 L N 1.448 122.642 121.223 -0.049 0.000 2.313 142 L HA -0.108 4.232 4.340 -0.000 0.000 0.214 142 L C 0.724 177.592 176.870 -0.004 0.000 1.119 142 L CA 0.534 55.347 54.840 -0.045 0.000 0.809 142 L CB -0.189 41.847 42.059 -0.038 0.000 0.933 142 L HN 0.187 nan 8.230 nan 0.000 0.449 143 Q N 0.458 120.269 119.800 0.018 0.000 2.263 143 Q HA 0.258 4.598 4.340 -0.000 0.000 0.289 143 Q C 1.171 177.172 176.000 0.002 0.000 1.061 143 Q CA 1.154 56.971 55.803 0.023 0.000 0.927 143 Q CB 0.265 29.018 28.738 0.024 0.000 1.154 143 Q HN 0.355 nan 8.270 nan 0.000 0.378 144 G N 1.128 109.933 108.800 0.008 0.000 2.199 144 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.254 144 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.254 144 G C -0.242 174.651 174.900 -0.011 0.000 0.982 144 G CA -0.162 44.938 45.100 -0.000 0.000 0.632 144 G HN 0.415 nan 8.290 nan 0.000 0.529 145 L N 1.615 122.825 121.223 -0.022 0.000 2.436 145 L HA 0.589 4.929 4.340 -0.000 0.000 0.265 145 L C 0.957 177.809 176.870 -0.029 0.000 1.168 145 L CA 0.382 55.199 54.840 -0.039 0.000 0.815 145 L CB 1.212 43.231 42.059 -0.067 0.000 1.109 145 L HN 0.106 nan 8.230 nan 0.000 0.462 146 T N 3.662 118.196 114.554 -0.033 0.000 2.767 146 T HA 0.461 4.811 4.350 -0.000 0.000 0.288 146 T C -0.604 174.074 174.700 -0.037 0.000 0.963 146 T CA -0.296 61.788 62.100 -0.026 0.000 1.019 146 T CB 0.760 69.617 68.868 -0.018 0.000 0.923 146 T HN 0.321 nan 8.240 nan 0.000 0.468 147 L N 3.931 125.131 121.223 -0.038 0.000 2.272 147 L HA 0.740 5.080 4.340 -0.000 0.000 0.289 147 L C 0.223 177.076 176.870 -0.028 0.000 1.032 147 L CA -0.116 54.698 54.840 -0.042 0.000 0.810 147 L CB 0.736 42.762 42.059 -0.056 0.000 1.205 147 L HN 0.679 nan 8.230 nan 0.000 0.422 148 G N 6.421 115.213 108.800 -0.013 0.000 2.370 148 G HA2 0.554 4.514 3.960 -0.000 0.000 0.317 148 G HA3 0.554 4.514 3.960 -0.000 0.000 0.317 148 G C -1.063 173.866 174.900 0.047 0.000 1.162 148 G CA -0.572 44.536 45.100 0.013 0.000 0.922 148 G HN 0.602 nan 8.290 nan 0.000 0.454 149 L N 2.589 123.873 121.223 0.101 0.000 2.272 149 L HA 0.369 4.709 4.340 -0.000 0.000 0.289 149 L C -0.193 176.797 176.870 0.199 0.000 1.032 149 L CA -0.989 53.950 54.840 0.164 0.000 0.810 149 L CB 1.993 44.139 42.059 0.145 0.000 1.205 149 L HN 0.129 nan 8.230 nan 0.000 0.422 150 V N 3.213 123.227 119.914 0.166 0.000 2.304 150 V HA 0.697 4.817 4.120 -0.000 0.000 0.269 150 V C 0.469 176.674 176.094 0.184 0.000 1.036 150 V CA -0.146 62.262 62.300 0.181 0.000 0.840 150 V CB 0.652 32.538 31.823 0.105 0.000 1.036 150 V HN 0.999 nan 8.190 nan 0.000 0.466 151 G N 5.822 114.745 108.800 0.206 0.000 3.367 151 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.686 151 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.686 151 G C -0.784 174.210 174.900 0.157 0.000 1.146 151 G CA -0.805 44.397 45.100 0.171 0.000 0.913 151 G HN 0.362 nan 8.290 nan 0.000 0.554 152 M N 2.869 122.529 119.600 0.100 0.000 3.101 152 M HA 0.311 4.791 4.480 -0.000 0.000 0.307 152 M C 1.165 177.440 176.300 -0.043 0.000 1.315 152 M CA -0.056 55.231 55.300 -0.023 0.000 0.734 152 M CB 0.196 32.672 32.600 -0.208 0.000 1.392 152 M HN 0.883 nan 8.290 nan 0.000 0.496 153 G N 0.734 109.529 108.800 -0.008 0.000 2.546 153 G HA2 0.271 4.231 3.960 -0.000 0.000 0.239 153 G HA3 0.271 4.231 3.960 -0.000 0.000 0.239 153 G C 0.976 175.850 174.900 -0.044 0.000 1.476 153 G CA -0.263 44.830 45.100 -0.011 0.000 1.064 153 G HN 0.465 nan 8.290 nan 0.000 0.561 154 R N -1.114 119.365 120.500 -0.034 0.000 2.081 154 R HA -0.034 4.306 4.340 -0.000 0.000 0.235 154 R C 2.586 178.839 176.300 -0.077 0.000 1.131 154 R CA 1.271 57.342 56.100 -0.047 0.000 0.960 154 R CB -0.396 29.882 30.300 -0.037 0.000 0.856 154 R HN 0.465 nan 8.270 nan 0.000 0.436 155 I N -0.256 120.261 120.570 -0.088 0.000 2.202 155 I HA -0.156 4.014 4.170 -0.000 0.000 0.242 155 I C 2.575 178.493 176.117 -0.331 0.000 1.091 155 I CA 1.415 62.624 61.300 -0.151 0.000 1.368 155 I CB -0.694 37.259 38.000 -0.079 0.000 1.058 155 I HN 0.307 nan 8.210 nan 0.000 0.410 156 G N 0.057 108.627 108.800 -0.383 0.000 2.440 156 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.218 156 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.218 156 G C 1.593 176.332 174.900 -0.268 0.000 1.154 156 G CA 0.515 45.333 45.100 -0.470 0.000 0.767 156 G HN 0.407 nan 8.290 nan 0.000 0.552 157 Q N 0.001 119.704 119.800 -0.162 0.000 2.119 157 Q HA 0.075 4.415 4.340 -0.000 0.000 0.201 157 Q C 2.992 178.953 176.000 -0.066 0.000 0.972 157 Q CA 1.045 56.800 55.803 -0.080 0.000 0.847 157 Q CB -0.196 28.518 28.738 -0.039 0.000 0.903 157 Q HN 0.492 nan 8.270 nan 0.000 0.433 158 A N 0.175 122.940 122.820 -0.092 0.000 1.930 158 A HA -0.110 4.210 4.320 -0.000 0.000 0.217 158 A C 2.273 179.815 177.584 -0.070 0.000 1.175 158 A CA 1.065 53.064 52.037 -0.063 0.000 0.627 158 A CB -0.496 18.466 19.000 -0.064 0.000 0.815 158 A HN 0.200 nan 8.150 nan 0.000 0.443 159 V N -0.150 119.682 119.914 -0.137 0.000 2.358 159 V HA -0.220 3.900 4.120 -0.000 0.000 0.246 159 V C 3.059 179.100 176.094 -0.088 0.000 1.047 159 V CA 1.817 64.046 62.300 -0.119 0.000 1.035 159 V CB -1.171 30.531 31.823 -0.202 0.000 0.658 159 V HN 0.603 nan 8.190 nan 0.000 0.452 160 A N -0.361 122.379 122.820 -0.133 0.000 1.908 160 A HA -0.292 4.028 4.320 -0.000 0.000 0.218 160 A C 2.349 179.905 177.584 -0.047 0.000 1.181 160 A CA 2.274 54.209 52.037 -0.171 0.000 0.627 160 A CB -0.530 18.250 19.000 -0.366 0.000 0.818 160 A HN 0.501 nan 8.150 nan 0.000 0.445 161 K N -0.552 119.856 120.400 0.014 0.000 2.063 161 K HA -0.178 4.142 4.320 -0.000 0.000 0.208 161 K C 2.318 178.959 176.600 0.067 0.000 1.048 161 K CA 1.615 57.939 56.287 0.061 0.000 0.928 161 K CB -0.145 32.384 32.500 0.049 0.000 0.713 161 K HN 0.476 nan 8.250 nan 0.000 0.442 162 R N -0.246 120.297 120.500 0.071 0.000 2.075 162 R HA -0.045 4.295 4.340 -0.000 0.000 0.232 162 R C 2.383 178.842 176.300 0.265 0.000 1.126 162 R CA 1.129 57.321 56.100 0.154 0.000 0.963 162 R CB -0.313 30.075 30.300 0.146 0.000 0.858 162 R HN 0.197 nan 8.270 nan 0.000 0.435 163 A N 1.395 124.302 122.820 0.146 0.000 1.908 163 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 163 A C 2.161 179.852 177.584 0.179 0.000 1.181 163 A CA 1.247 53.368 52.037 0.140 0.000 0.627 163 A CB -0.642 18.358 19.000 0.000 0.000 0.818 163 A HN 0.195 nan 8.150 nan 0.000 0.445 164 L N -0.908 120.381 121.223 0.110 0.000 2.079 164 L HA -0.240 4.100 4.340 -0.000 0.000 0.210 164 L C 2.993 179.911 176.870 0.081 0.000 1.081 164 L CA 1.090 55.985 54.840 0.093 0.000 0.752 164 L CB -0.541 41.574 42.059 0.094 0.000 0.896 164 L HN 0.468 nan 8.230 nan 0.000 0.433 165 A N -0.759 122.103 122.820 0.069 0.000 2.067 165 A HA -0.119 4.201 4.320 -0.000 0.000 0.219 165 A C 1.752 179.236 177.584 -0.166 0.000 1.158 165 A CA 1.046 53.043 52.037 -0.067 0.000 0.661 165 A CB -0.564 18.348 19.000 -0.147 0.000 0.801 165 A HN 0.377 nan 8.150 nan 0.000 0.452 166 F N -0.716 119.228 119.950 -0.009 0.000 2.765 166 F HA 0.334 4.861 4.527 0.000 0.000 0.302 166 F C 1.763 177.554 175.800 -0.015 0.000 1.111 166 F CA 0.735 58.727 58.000 -0.013 0.000 1.359 166 F CB 0.242 39.230 39.000 -0.020 0.000 1.097 166 F HN 0.345 nan 8.300 nan 0.000 0.577 167 G N 0.561 109.430 108.800 0.115 0.000 2.132 167 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.234 167 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.234 167 G C 0.244 175.184 174.900 0.066 0.000 0.989 167 G CA -0.241 44.901 45.100 0.070 0.000 0.676 167 G HN 0.227 nan 8.290 nan 0.000 0.522 168 M N -0.440 119.208 119.600 0.081 0.000 2.359 168 M HA 0.480 4.960 4.480 -0.000 0.000 0.322 168 M C 0.755 177.074 176.300 0.032 0.000 1.166 168 M CA -0.629 54.696 55.300 0.041 0.000 1.067 168 M CB 1.296 33.910 32.600 0.024 0.000 1.523 168 M HN 0.238 nan 8.290 nan 0.000 0.467 169 R N 0.977 121.486 120.500 0.016 0.000 2.428 169 R HA 0.648 4.988 4.340 -0.000 0.000 0.294 169 R C -1.756 174.540 176.300 -0.007 0.000 1.000 169 R CA -0.488 55.627 56.100 0.025 0.000 0.960 169 R CB 1.107 31.423 30.300 0.026 0.000 1.076 169 R HN 0.583 nan 8.270 nan 0.000 0.475 170 V N 5.658 125.562 119.914 -0.015 0.000 2.495 170 V HA 0.478 4.598 4.120 -0.000 0.000 0.298 170 V C -0.360 175.725 176.094 -0.015 0.000 1.031 170 V CA -0.563 61.660 62.300 -0.128 0.000 0.871 170 V CB 1.607 33.130 31.823 -0.500 0.000 0.988 170 V HN 0.691 nan 8.190 nan 0.000 0.432 171 V N 3.161 123.087 119.914 0.020 0.000 3.130 171 V HA 0.925 5.045 4.120 -0.000 0.000 0.310 171 V C -1.246 174.957 176.094 0.182 0.000 1.158 171 V CA -0.823 61.549 62.300 0.118 0.000 1.029 171 V CB 1.965 33.810 31.823 0.038 0.000 1.057 171 V HN 1.046 nan 8.190 nan 0.000 0.436 172 Y N -0.676 119.647 120.300 0.038 0.000 2.656 172 Y HA 0.782 5.332 4.550 -0.000 0.000 0.334 172 Y C -1.124 174.779 175.900 0.005 0.000 1.179 172 Y CA -0.898 57.229 58.100 0.045 0.000 1.050 172 Y CB 1.429 39.942 38.460 0.089 0.000 1.308 172 Y HN 1.144 nan 8.280 nan 0.000 0.456 173 H N 1.854 120.894 119.070 -0.049 0.000 2.717 173 H HA 0.890 5.446 4.556 -0.000 0.000 0.366 173 H C -1.746 173.665 175.328 0.138 0.000 1.132 173 H CA -0.208 55.691 56.048 -0.248 0.000 1.180 173 H CB 2.011 31.638 29.762 -0.224 0.000 1.678 173 H HN 1.271 nan 8.280 nan 0.000 0.537 174 A N 4.136 126.645 122.820 -0.519 0.000 2.557 174 A HA 0.305 4.625 4.320 -0.000 0.000 0.292 174 A C 0.593 178.081 177.584 -0.161 0.000 1.139 174 A CA -0.722 51.234 52.037 -0.134 0.000 0.665 174 A CB 1.155 20.335 19.000 0.300 0.000 1.285 174 A HN 0.808 nan 8.150 nan 0.000 0.433 175 R N -0.601 119.895 120.500 -0.007 0.000 2.091 175 R HA -0.065 4.275 4.340 -0.000 0.000 0.238 175 R C 0.496 176.860 176.300 0.107 0.000 1.136 175 R CA 2.172 58.298 56.100 0.045 0.000 0.959 175 R CB -0.274 30.055 30.300 0.049 0.000 0.856 175 R HN 0.929 nan 8.270 nan 0.000 0.437 176 T N -2.852 111.754 114.554 0.087 0.000 2.868 176 T HA 0.422 4.772 4.350 -0.000 0.000 0.306 176 T C -2.920 171.602 174.700 -0.297 0.000 1.224 176 T CA -2.125 59.932 62.100 -0.072 0.000 1.012 176 T CB 2.649 71.474 68.868 -0.073 0.000 1.221 176 T HN -0.255 nan 8.240 nan 0.000 0.499 177 P HA 0.340 nan 4.420 nan 0.000 0.268 177 P C -0.687 176.495 177.300 -0.197 0.000 1.208 177 P CA -0.319 62.258 63.100 -0.872 0.000 0.777 177 P CB 0.372 31.549 31.700 -0.873 0.000 0.875 178 K N 2.003 122.430 120.400 0.045 0.000 2.443 178 K HA 0.382 4.702 4.320 -0.000 0.000 0.251 178 K C -2.332 174.280 176.600 0.020 0.000 0.972 178 K CA -1.877 54.427 56.287 0.028 0.000 0.833 178 K CB 1.331 33.846 32.500 0.025 0.000 1.317 178 K HN 0.308 nan 8.250 nan 0.000 0.441 179 P HA 0.083 nan 4.420 nan 0.000 0.238 179 P C -1.052 176.211 177.300 -0.062 0.000 1.729 179 P CA 0.322 63.401 63.100 -0.036 0.000 1.055 179 P CB -0.143 31.533 31.700 -0.040 0.000 1.980 180 L N 3.277 124.468 121.223 -0.055 0.000 2.354 180 L HA 0.447 4.787 4.340 -0.000 0.000 0.264 180 L C -1.584 175.150 176.870 -0.226 0.000 1.008 180 L CA -2.252 52.484 54.840 -0.173 0.000 0.819 180 L CB 2.822 44.783 42.059 -0.162 0.000 1.339 180 L HN -0.075 nan 8.230 nan 0.000 0.420 181 P HA 0.128 nan 4.420 nan 0.000 0.243 181 P C -1.391 175.664 177.300 -0.409 0.000 1.668 181 P CA 0.200 63.048 63.100 -0.421 0.000 0.898 181 P CB -0.315 31.139 31.700 -0.410 0.000 1.637 182 Y N -0.762 119.642 120.300 0.172 0.000 2.512 182 Y HA 0.479 5.029 4.550 -0.000 0.000 0.348 182 Y C -2.266 173.806 175.900 0.286 0.000 0.990 182 Y CA -3.601 54.637 58.100 0.230 0.000 1.033 182 Y CB 0.196 38.834 38.460 0.295 0.000 1.259 182 Y HN -0.156 nan 8.280 nan 0.000 0.461 183 P HA 0.042 nan 4.420 nan 0.000 0.267 183 P C -0.978 176.365 177.300 0.071 0.000 1.205 183 P CA 0.189 63.399 63.100 0.184 0.000 0.765 183 P CB 0.276 32.044 31.700 0.112 0.000 0.828 184 F N 4.905 124.746 119.950 -0.181 0.000 2.410 184 F HA 0.494 5.021 4.527 -0.000 0.000 0.349 184 F C -0.921 174.732 175.800 -0.245 0.000 1.117 184 F CA -0.324 57.383 58.000 -0.488 0.000 1.104 184 F CB 0.452 39.241 39.000 -0.352 0.000 1.122 184 F HN 0.101 nan 8.300 nan 0.000 0.483 185 L N 4.301 125.027 121.223 -0.828 0.000 2.309 185 L HA 0.528 4.868 4.340 -0.000 0.000 0.261 185 L C -0.160 176.388 176.870 -0.536 0.000 1.021 185 L CA -1.251 53.282 54.840 -0.511 0.000 0.823 185 L CB 2.249 44.149 42.059 -0.265 0.000 1.366 185 L HN 0.646 nan 8.230 nan 0.000 0.423 186 S N 0.012 115.541 115.700 -0.286 0.000 2.614 186 S HA 0.184 4.654 4.470 -0.000 0.000 0.265 186 S C 0.761 175.116 174.600 -0.408 0.000 1.303 186 S CA -0.602 57.473 58.200 -0.208 0.000 1.000 186 S CB 1.189 64.309 63.200 -0.133 0.000 0.935 186 S HN 0.571 nan 8.310 nan 0.000 0.551 187 L N 1.213 121.940 121.223 -0.827 0.000 2.013 187 L HA -0.082 4.258 4.340 -0.000 0.000 0.212 187 L C 2.296 178.976 176.870 -0.316 0.000 1.073 187 L CA 2.095 56.504 54.840 -0.718 0.000 0.753 187 L CB -1.402 40.252 42.059 -0.675 0.000 0.890 187 L HN 0.853 nan 8.230 nan 0.000 0.432 188 E N -0.030 120.031 120.200 -0.233 0.000 2.058 188 E HA -0.238 4.112 4.350 -0.000 0.000 0.194 188 E C 2.115 178.648 176.600 -0.112 0.000 0.997 188 E CA 1.889 58.209 56.400 -0.134 0.000 0.801 188 E CB -0.292 29.350 29.700 -0.096 0.000 0.746 188 E HN 0.616 nan 8.360 nan 0.000 0.450 189 E N 0.305 120.432 120.200 -0.122 0.000 2.077 189 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 189 E C 2.207 178.751 176.600 -0.093 0.000 0.989 189 E CA 0.760 57.103 56.400 -0.095 0.000 0.800 189 E CB -0.178 29.462 29.700 -0.099 0.000 0.746 189 E HN 0.211 nan 8.360 nan 0.000 0.452 190 L N 0.976 122.124 121.223 -0.124 0.000 2.017 190 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 190 L C 2.274 179.101 176.870 -0.071 0.000 1.073 190 L CA 1.181 55.963 54.840 -0.096 0.000 0.745 190 L CB -0.117 41.880 42.059 -0.104 0.000 0.894 190 L HN 0.149 nan 8.230 nan 0.000 0.432 191 L N -0.030 121.145 121.223 -0.080 0.000 2.079 191 L HA -0.280 4.060 4.340 -0.000 0.000 0.210 191 L C 2.682 179.532 176.870 -0.034 0.000 1.081 191 L CA 1.753 56.560 54.840 -0.055 0.000 0.752 191 L CB -0.596 41.429 42.059 -0.057 0.000 0.896 191 L HN 0.355 nan 8.230 nan 0.000 0.433 192 K N 0.791 121.169 120.400 -0.036 0.000 2.057 192 K HA -0.205 4.115 4.320 -0.000 0.000 0.206 192 K C 1.930 178.519 176.600 -0.019 0.000 1.050 192 K CA 1.746 58.022 56.287 -0.019 0.000 0.935 192 K CB 0.113 32.600 32.500 -0.022 0.000 0.715 192 K HN 0.515 nan 8.250 nan 0.000 0.439 193 E N -0.317 119.866 120.200 -0.028 0.000 2.452 193 E HA 0.155 4.505 4.350 -0.000 0.000 0.197 193 E C -0.087 176.496 176.600 -0.027 0.000 1.022 193 E CA -0.164 56.221 56.400 -0.024 0.000 0.890 193 E CB 0.350 30.036 29.700 -0.022 0.000 0.918 193 E HN 0.223 nan 8.360 nan 0.000 0.496 194 A N 1.333 124.134 122.820 -0.032 0.000 2.388 194 A HA 0.103 4.422 4.320 -0.000 0.000 0.257 194 A C 0.272 177.830 177.584 -0.043 0.000 1.095 194 A CA -0.243 51.773 52.037 -0.035 0.000 0.791 194 A CB 0.481 19.460 19.000 -0.034 0.000 1.029 194 A HN 0.194 nan 8.150 nan 0.000 0.489 195 D N 0.317 120.686 120.400 -0.051 0.000 2.338 195 D HA 0.132 4.772 4.640 -0.000 0.000 0.208 195 D C -0.255 175.999 176.300 -0.076 0.000 0.997 195 D CA 1.076 55.034 54.000 -0.069 0.000 0.880 195 D CB 0.573 41.325 40.800 -0.081 0.000 0.980 195 D HN 0.216 nan 8.370 nan 0.000 0.509 196 V N 1.714 121.589 119.914 -0.065 0.000 2.569 196 V HA 0.254 4.374 4.120 -0.000 0.000 0.301 196 V C -0.303 175.763 176.094 -0.047 0.000 1.044 196 V CA -0.784 61.478 62.300 -0.063 0.000 0.874 196 V CB 2.737 34.515 31.823 -0.074 0.000 1.002 196 V HN -0.264 nan 8.190 nan 0.000 0.424 197 V N 3.496 123.381 119.914 -0.048 0.000 2.370 197 V HA 0.612 4.732 4.120 -0.000 0.000 0.283 197 V C 0.134 176.195 176.094 -0.054 0.000 1.023 197 V CA -0.186 62.089 62.300 -0.042 0.000 0.857 197 V CB 1.809 33.602 31.823 -0.049 0.000 0.985 197 V HN 0.847 nan 8.190 nan 0.000 0.443 198 S N 5.647 121.323 115.700 -0.039 0.000 2.519 198 S HA 0.699 5.168 4.470 -0.000 0.000 0.309 198 S C -0.755 173.715 174.600 -0.217 0.000 1.100 198 S CA -0.648 57.490 58.200 -0.104 0.000 1.059 198 S CB 0.746 63.969 63.200 0.038 0.000 1.008 198 S HN 0.569 nan 8.310 nan 0.000 0.478 199 L N 5.610 126.609 121.223 -0.373 0.000 2.305 199 L HA 0.529 4.869 4.340 -0.000 0.000 0.281 199 L C 0.092 176.571 176.870 -0.653 0.000 1.085 199 L CA -0.489 54.149 54.840 -0.337 0.000 0.813 199 L CB 0.562 42.499 42.059 -0.202 0.000 1.157 199 L HN 0.728 nan 8.230 nan 0.000 0.436 200 H N 1.139 120.216 119.070 0.013 0.000 3.038 200 H HA 0.185 4.741 4.556 -0.000 0.000 0.223 200 H C -0.609 174.737 175.328 0.031 0.000 1.400 200 H CA -0.061 55.996 56.048 0.015 0.000 1.153 200 H CB 1.378 31.146 29.762 0.010 0.000 2.234 200 H HN 0.525 nan 8.280 nan 0.000 0.541 201 T N 2.513 117.117 114.554 0.083 0.000 2.893 201 T HA 0.399 4.749 4.350 -0.000 0.000 0.291 201 T C -2.493 172.245 174.700 0.063 0.000 1.028 201 T CA -1.708 60.441 62.100 0.082 0.000 0.995 201 T CB 1.914 70.829 68.868 0.080 0.000 1.051 201 T HN 0.055 nan 8.240 nan 0.000 0.470 202 P HA 0.246 nan 4.420 nan 0.000 0.272 202 P C -0.853 176.484 177.300 0.062 0.000 1.230 202 P CA -0.679 62.463 63.100 0.070 0.000 0.788 202 P CB 0.512 32.256 31.700 0.074 0.000 0.949 203 L N 2.709 123.971 121.223 0.066 0.000 2.281 203 L HA 0.452 4.792 4.340 -0.000 0.000 0.285 203 L C 0.156 177.072 176.870 0.077 0.000 1.074 203 L CA 0.673 55.555 54.840 0.070 0.000 0.817 203 L CB 0.095 42.199 42.059 0.075 0.000 1.168 203 L HN 0.704 nan 8.230 nan 0.000 0.434 204 T N 1.587 116.190 114.554 0.081 0.000 2.812 204 T HA 0.550 4.900 4.350 -0.000 0.000 0.294 204 T C -2.315 172.435 174.700 0.083 0.000 1.159 204 T CA -1.438 60.703 62.100 0.070 0.000 1.008 204 T CB 1.416 70.317 68.868 0.056 0.000 1.289 204 T HN 0.288 nan 8.240 nan 0.000 0.514 205 P HA -0.096 nan 4.420 nan 0.000 0.218 205 P C 1.263 178.604 177.300 0.069 0.000 1.146 205 P CA 1.308 64.432 63.100 0.040 0.000 0.813 205 P CB 0.036 31.741 31.700 0.009 0.000 0.778 206 E N -0.999 119.241 120.200 0.067 0.000 2.230 206 E HA -0.070 4.280 4.350 -0.000 0.000 0.192 206 E C 1.242 177.891 176.600 0.081 0.000 0.987 206 E CA 1.388 57.829 56.400 0.068 0.000 0.841 206 E CB -1.014 28.721 29.700 0.058 0.000 0.783 206 E HN 0.212 nan 8.360 nan 0.000 0.481 207 T N -1.898 112.709 114.554 0.088 0.000 3.086 207 T HA -0.027 4.323 4.350 -0.000 0.000 0.250 207 T C 0.669 175.413 174.700 0.073 0.000 1.074 207 T CA -0.443 61.701 62.100 0.073 0.000 0.988 207 T CB -0.372 68.533 68.868 0.061 0.000 0.988 207 T HN 0.220 nan 8.240 nan 0.000 0.530 208 H N 2.848 121.928 119.070 0.017 0.000 3.046 208 H HA 0.120 4.676 4.556 -0.000 0.000 0.303 208 H C 0.251 175.583 175.328 0.008 0.000 1.002 208 H CA 0.428 56.483 56.048 0.012 0.000 1.460 208 H CB 0.229 30.000 29.762 0.014 0.000 1.493 208 H HN 0.100 nan 8.280 nan 0.000 0.559 209 R N 3.249 123.516 120.500 -0.388 0.000 3.651 209 R HA -0.208 4.132 4.340 -0.000 0.000 0.292 209 R C 1.426 177.676 176.300 -0.085 0.000 1.161 209 R CA 0.684 56.638 56.100 -0.243 0.000 0.787 209 R CB -2.245 27.943 30.300 -0.187 0.000 1.249 209 R HN 0.646 nan 8.270 nan 0.000 0.476 210 L N 0.136 121.323 121.223 -0.060 0.000 2.013 210 L HA -0.094 4.246 4.340 -0.000 0.000 0.212 210 L C 1.061 177.908 176.870 -0.038 0.000 1.073 210 L CA 1.931 56.756 54.840 -0.026 0.000 0.753 210 L CB -0.036 42.016 42.059 -0.013 0.000 0.890 210 L HN 0.292 nan 8.230 nan 0.000 0.432 211 L N 1.854 123.043 121.223 -0.057 0.000 2.389 211 L HA 0.174 4.514 4.340 -0.000 0.000 0.265 211 L C -0.130 176.710 176.870 -0.050 0.000 1.167 211 L CA -0.039 54.767 54.840 -0.057 0.000 1.045 211 L CB -1.154 40.863 42.059 -0.071 0.000 1.351 211 L HN 0.491 nan 8.230 nan 0.000 0.419 212 N N 0.991 119.674 118.700 -0.028 0.000 2.405 212 N HA 0.168 4.908 4.740 -0.000 0.000 0.269 212 N C 1.055 176.579 175.510 0.023 0.000 1.249 212 N CA -0.657 52.389 53.050 -0.007 0.000 0.974 212 N CB 0.610 39.099 38.487 0.004 0.000 1.204 212 N HN 0.217 nan 8.380 nan 0.000 0.565 213 R N -0.375 120.161 120.500 0.058 0.000 2.096 213 R HA -0.245 4.095 4.340 -0.000 0.000 0.240 213 R C 1.697 178.113 176.300 0.194 0.000 1.139 213 R CA 1.911 58.100 56.100 0.148 0.000 0.952 213 R CB -0.312 30.064 30.300 0.126 0.000 0.854 213 R HN 0.847 nan 8.270 nan 0.000 0.436 214 E N 0.066 120.325 120.200 0.097 0.000 2.085 214 E HA -0.230 4.120 4.350 -0.000 0.000 0.194 214 E C 2.050 178.693 176.600 0.072 0.000 0.994 214 E CA 1.333 57.778 56.400 0.076 0.000 0.801 214 E CB 0.067 29.782 29.700 0.027 0.000 0.743 214 E HN 0.381 nan 8.360 nan 0.000 0.453 215 R N -0.061 120.460 120.500 0.035 0.000 2.115 215 R HA -0.034 4.306 4.340 -0.000 0.000 0.226 215 R C 2.611 178.907 176.300 -0.008 0.000 1.100 215 R CA 0.766 56.869 56.100 0.004 0.000 0.980 215 R CB -0.203 30.084 30.300 -0.022 0.000 0.875 215 R HN 0.267 nan 8.270 nan 0.000 0.445 216 L N -0.433 120.774 121.223 -0.026 0.000 2.046 216 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 216 L C 1.716 178.455 176.870 -0.219 0.000 1.077 216 L CA 1.367 56.127 54.840 -0.134 0.000 0.747 216 L CB -0.241 41.692 42.059 -0.209 0.000 0.896 216 L HN 0.097 nan 8.230 nan 0.000 0.432 217 F N -0.833 119.065 119.950 -0.086 0.000 2.811 217 F HA 0.067 4.594 4.527 -0.000 0.000 0.301 217 F C 2.185 177.902 175.800 -0.139 0.000 1.151 217 F CA 0.496 58.344 58.000 -0.253 0.000 1.412 217 F CB -0.251 38.573 39.000 -0.294 0.000 1.113 217 F HN -0.023 nan 8.300 nan 0.000 0.579 218 A N -0.440 122.427 122.820 0.079 0.000 2.081 218 A HA 0.126 4.446 4.320 -0.000 0.000 0.214 218 A C 1.330 178.964 177.584 0.082 0.000 1.158 218 A CA 0.075 52.151 52.037 0.065 0.000 0.724 218 A CB -0.329 18.687 19.000 0.026 0.000 0.826 218 A HN 0.163 nan 8.150 nan 0.000 0.463 219 M N 0.619 120.274 119.600 0.092 0.000 2.232 219 M HA 0.112 4.592 4.480 -0.000 0.000 0.321 219 M C 0.063 176.454 176.300 0.153 0.000 1.101 219 M CA 0.273 55.619 55.300 0.077 0.000 1.181 219 M CB 0.377 32.992 32.600 0.025 0.000 1.432 219 M HN 0.121 nan 8.290 nan 0.000 0.457 220 K N 1.321 121.741 120.400 0.033 0.000 2.414 220 K HA 0.076 4.396 4.320 -0.000 0.000 0.272 220 K C -0.022 176.457 176.600 -0.201 0.000 0.993 220 K CA -0.020 56.258 56.287 -0.015 0.000 0.964 220 K CB 0.355 32.828 32.500 -0.044 0.000 0.925 220 K HN 0.505 nan 8.250 nan 0.000 0.487 221 R N 0.689 121.042 120.500 -0.246 0.000 2.489 221 R HA 0.023 4.363 4.340 -0.000 0.000 0.287 221 R C 0.607 176.750 176.300 -0.261 0.000 1.053 221 R CA 1.216 56.997 56.100 -0.532 0.000 1.036 221 R CB 0.040 30.233 30.300 -0.179 0.000 0.966 221 R HN 0.902 nan 8.270 nan 0.000 0.432 222 G N 1.944 110.604 108.800 -0.234 0.000 2.175 222 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.244 222 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.244 222 G C 0.030 174.910 174.900 -0.033 0.000 0.982 222 G CA 0.005 45.083 45.100 -0.038 0.000 0.641 222 G HN 0.912 nan 8.290 nan 0.000 0.527 223 A N -0.429 122.333 122.820 -0.095 0.000 2.287 223 A HA 0.820 5.140 4.320 -0.000 0.000 0.273 223 A C 0.300 177.873 177.584 -0.017 0.000 1.091 223 A CA -0.101 51.894 52.037 -0.071 0.000 0.817 223 A CB 0.589 19.541 19.000 -0.079 0.000 1.069 223 A HN 0.763 nan 8.150 nan 0.000 0.492 224 I N 0.395 120.948 120.570 -0.028 0.000 2.474 224 I HA 0.352 4.522 4.170 -0.000 0.000 0.294 224 I C -0.920 175.175 176.117 -0.037 0.000 1.005 224 I CA -0.648 60.652 61.300 -0.000 0.000 1.113 224 I CB 1.831 39.832 38.000 0.001 0.000 1.289 224 I HN 0.564 nan 8.210 nan 0.000 0.436 225 L N 7.474 128.671 121.223 -0.044 0.000 2.322 225 L HA 0.627 4.967 4.340 -0.000 0.000 0.281 225 L C -1.354 175.472 176.870 -0.073 0.000 1.014 225 L CA -0.117 54.683 54.840 -0.066 0.000 0.815 225 L CB 1.280 43.291 42.059 -0.080 0.000 1.247 225 L HN 0.424 nan 8.230 nan 0.000 0.421 226 L N 4.579 125.749 121.223 -0.088 0.000 2.365 226 L HA 0.591 4.931 4.340 -0.000 0.000 0.273 226 L C -0.821 175.963 176.870 -0.143 0.000 1.000 226 L CA -0.669 54.112 54.840 -0.099 0.000 0.819 226 L CB 1.889 43.899 42.059 -0.082 0.000 1.284 226 L HN 0.630 nan 8.230 nan 0.000 0.418 227 N N 0.509 119.123 118.700 -0.143 0.000 2.558 227 N HA 0.273 5.013 4.740 -0.000 0.000 0.285 227 N C -0.082 175.331 175.510 -0.162 0.000 1.112 227 N CA -0.308 52.638 53.050 -0.173 0.000 0.857 227 N CB 1.521 39.915 38.487 -0.156 0.000 1.376 227 N HN 0.661 nan 8.380 nan 0.000 0.526 228 T N -0.282 114.171 114.554 -0.170 0.000 3.091 228 T HA 0.479 4.829 4.350 -0.000 0.000 0.277 228 T C 0.974 175.616 174.700 -0.097 0.000 0.996 228 T CA 0.324 62.358 62.100 -0.110 0.000 0.897 228 T CB 0.452 69.307 68.868 -0.022 0.000 1.109 228 T HN 0.276 nan 8.240 nan 0.000 0.534 229 A N 2.279 125.020 122.820 -0.132 0.000 2.353 229 A HA 0.653 4.973 4.320 -0.000 0.000 0.218 229 A C 0.783 178.316 177.584 -0.085 0.000 1.760 229 A CA 0.004 51.998 52.037 -0.072 0.000 0.638 229 A CB 0.323 19.277 19.000 -0.076 0.000 1.280 229 A HN 0.306 nan 8.150 nan 0.000 0.511 230 R N -1.365 119.080 120.500 -0.092 0.000 2.621 230 R HA 0.385 4.725 4.340 -0.000 0.000 0.284 230 R C 0.950 177.184 176.300 -0.110 0.000 0.998 230 R CA 0.170 56.220 56.100 -0.085 0.000 0.895 230 R CB 1.324 31.616 30.300 -0.014 0.000 1.195 230 R HN 0.516 nan 8.270 nan 0.000 0.450 231 G N 1.375 110.100 108.800 -0.124 0.000 2.442 231 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.219 231 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.219 231 G C 1.066 175.902 174.900 -0.107 0.000 1.141 231 G CA 1.069 46.097 45.100 -0.121 0.000 0.763 231 G HN 0.621 nan 8.290 nan 0.000 0.554 232 A N 0.139 122.909 122.820 -0.082 0.000 2.248 232 A HA 0.262 4.582 4.320 -0.000 0.000 0.210 232 A C 2.181 179.640 177.584 -0.208 0.000 1.174 232 A CA 0.534 52.495 52.037 -0.127 0.000 0.750 232 A CB -0.259 18.723 19.000 -0.029 0.000 0.780 232 A HN 0.389 nan 8.150 nan 0.000 0.478 233 L N -0.778 120.363 121.223 -0.136 0.000 2.478 233 L HA 0.024 4.364 4.340 -0.000 0.000 0.223 233 L C -0.144 176.646 176.870 -0.133 0.000 1.140 233 L CA 0.205 54.972 54.840 -0.122 0.000 0.842 233 L CB -0.110 41.899 42.059 -0.084 0.000 0.953 233 L HN 0.152 nan 8.230 nan 0.000 0.452 234 V N -0.955 118.875 119.914 -0.141 0.000 2.680 234 V HA 0.196 4.316 4.120 -0.000 0.000 0.309 234 V C -0.552 175.472 176.094 -0.116 0.000 1.052 234 V CA -0.960 61.268 62.300 -0.120 0.000 0.908 234 V CB 2.346 34.102 31.823 -0.111 0.000 1.001 234 V HN -0.075 nan 8.190 nan 0.000 0.431 235 D N 2.616 122.965 120.400 -0.086 0.000 2.402 235 D HA 0.116 4.756 4.640 -0.000 0.000 0.235 235 D C 1.273 177.551 176.300 -0.037 0.000 1.226 235 D CA 0.141 54.108 54.000 -0.055 0.000 0.918 235 D CB 1.347 42.133 40.800 -0.023 0.000 1.043 235 D HN 0.619 nan 8.370 nan 0.000 0.506 236 T N 2.990 117.520 114.554 -0.040 0.000 2.699 236 T HA -0.172 4.178 4.350 -0.000 0.000 0.268 236 T C 1.440 176.165 174.700 0.042 0.000 1.036 236 T CA 1.045 63.129 62.100 -0.028 0.000 1.147 236 T CB 0.136 68.970 68.868 -0.056 0.000 0.862 236 T HN 0.426 nan 8.240 nan 0.000 0.446 237 E N 1.361 121.599 120.200 0.064 0.000 2.072 237 E HA 0.019 4.369 4.350 -0.000 0.000 0.191 237 E C 2.560 179.196 176.600 0.060 0.000 0.985 237 E CA 1.134 57.579 56.400 0.075 0.000 0.801 237 E CB -0.626 29.110 29.700 0.059 0.000 0.750 237 E HN 0.557 nan 8.360 nan 0.000 0.452 238 A N 1.223 124.076 122.820 0.055 0.000 1.969 238 A HA -0.106 4.214 4.320 -0.000 0.000 0.218 238 A C 2.214 179.825 177.584 0.045 0.000 1.169 238 A CA 0.931 53.022 52.037 0.091 0.000 0.635 238 A CB -0.475 18.582 19.000 0.095 0.000 0.810 238 A HN 0.228 nan 8.150 nan 0.000 0.445 239 L N -0.038 121.181 121.223 -0.008 0.000 2.083 239 L HA -0.107 4.233 4.340 -0.000 0.000 0.209 239 L C 2.338 179.186 176.870 -0.036 0.000 1.083 239 L CA 1.786 56.591 54.840 -0.058 0.000 0.752 239 L CB -0.555 41.464 42.059 -0.067 0.000 0.899 239 L HN 0.148 nan 8.230 nan 0.000 0.433 240 V N -0.000 119.922 119.914 0.014 0.000 2.287 240 V HA -0.318 3.802 4.120 -0.000 0.000 0.248 240 V C 2.509 178.621 176.094 0.030 0.000 1.053 240 V CA 2.198 64.511 62.300 0.022 0.000 1.027 240 V CB -0.682 31.164 31.823 0.038 0.000 0.646 240 V HN 0.532 nan 8.190 nan 0.000 0.447 241 E N 0.375 120.620 120.200 0.075 0.000 2.077 241 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 241 E C 2.288 179.004 176.600 0.195 0.000 0.989 241 E CA 1.331 57.823 56.400 0.154 0.000 0.800 241 E CB -0.372 29.465 29.700 0.228 0.000 0.746 241 E HN 0.609 nan 8.360 nan 0.000 0.452 242 A N 1.063 123.896 122.820 0.022 0.000 1.969 242 A HA -0.109 4.211 4.320 -0.000 0.000 0.218 242 A C 2.135 179.664 177.584 -0.091 0.000 1.169 242 A CA 0.909 52.768 52.037 -0.296 0.000 0.635 242 A CB -0.430 18.164 19.000 -0.678 0.000 0.810 242 A HN 0.131 nan 8.150 nan 0.000 0.445 243 L N -1.275 119.911 121.223 -0.062 0.000 2.313 243 L HA -0.044 4.296 4.340 -0.000 0.000 0.214 243 L C 2.660 179.508 176.870 -0.037 0.000 1.119 243 L CA 0.483 55.287 54.840 -0.061 0.000 0.809 243 L CB -0.312 41.705 42.059 -0.070 0.000 0.933 243 L HN 0.337 nan 8.230 nan 0.000 0.449 244 R N -0.168 120.335 120.500 0.005 0.000 2.115 244 R HA -0.045 4.295 4.340 -0.000 0.000 0.230 244 R C 1.533 177.844 176.300 0.018 0.000 1.111 244 R CA 1.288 57.394 56.100 0.010 0.000 0.976 244 R CB -0.112 30.207 30.300 0.031 0.000 0.870 244 R HN 0.409 nan 8.270 nan 0.000 0.445 245 G N -2.060 106.777 108.800 0.062 0.000 4.247 245 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.231 245 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.231 245 G C 0.203 175.181 174.900 0.129 0.000 1.079 245 G CA -0.278 44.866 45.100 0.072 0.000 0.850 245 G HN 0.234 nan 8.290 nan 0.000 0.435 246 H N 0.091 119.173 119.070 0.019 0.000 2.317 246 H HA 0.479 5.035 4.556 -0.000 0.000 0.291 246 H C 0.918 176.227 175.328 -0.032 0.000 0.999 246 H CA 0.117 56.173 56.048 0.013 0.000 1.336 246 H CB -0.027 29.738 29.762 0.005 0.000 1.485 246 H HN 0.071 nan 8.280 nan 0.000 0.597 247 L N 1.272 122.410 121.223 -0.141 0.000 2.417 247 L HA 0.044 4.384 4.340 -0.000 0.000 0.268 247 L C 1.003 177.831 176.870 -0.070 0.000 1.158 247 L CA -0.155 54.591 54.840 -0.157 0.000 0.819 247 L CB 0.557 42.555 42.059 -0.101 0.000 1.112 247 L HN 0.331 nan 8.230 nan 0.000 0.458 248 F N 1.140 121.000 119.950 -0.150 0.000 2.146 248 F HA 0.120 4.647 4.527 0.000 0.000 0.298 248 F C 1.063 176.808 175.800 -0.091 0.000 1.096 248 F CA 1.333 59.267 58.000 -0.110 0.000 1.275 248 F CB 0.224 39.162 39.000 -0.103 0.000 1.008 248 F HN 0.461 nan 8.300 nan 0.000 0.480 249 G N -1.143 107.683 108.800 0.043 0.000 2.430 249 G HA2 0.564 4.524 3.960 -0.000 0.000 0.300 249 G HA3 0.564 4.524 3.960 -0.000 0.000 0.300 249 G C -2.181 172.714 174.900 -0.007 0.000 1.330 249 G CA -0.371 44.701 45.100 -0.046 0.000 0.813 249 G HN 0.572 nan 8.290 nan 0.000 0.487 250 A N -1.274 121.523 122.820 -0.038 0.000 2.488 250 A HA 0.863 5.183 4.320 -0.000 0.000 0.298 250 A C -0.211 177.340 177.584 -0.055 0.000 1.044 250 A CA 0.133 52.139 52.037 -0.051 0.000 0.693 250 A CB 1.764 20.716 19.000 -0.079 0.000 1.272 250 A HN 2.136 nan 8.150 nan 0.000 0.402 251 G N 1.344 110.110 108.800 -0.056 0.000 2.468 251 G HA2 0.579 4.539 3.960 -0.000 0.000 0.315 251 G HA3 0.579 4.539 3.960 -0.000 0.000 0.315 251 G C -0.857 173.998 174.900 -0.076 0.000 1.203 251 G CA -0.337 44.729 45.100 -0.056 0.000 0.962 251 G HN 0.650 nan 8.290 nan 0.000 0.476 252 L N 2.040 123.212 121.223 -0.084 0.000 2.333 252 L HA 0.413 4.753 4.340 -0.000 0.000 0.280 252 L C 0.221 177.036 176.870 -0.091 0.000 1.004 252 L CA -0.757 54.020 54.840 -0.105 0.000 0.820 252 L CB 2.445 44.424 42.059 -0.132 0.000 1.247 252 L HN 0.529 nan 8.230 nan 0.000 0.416 253 D N 1.388 121.725 120.400 -0.105 0.000 2.389 253 D HA 0.117 4.757 4.640 -0.000 0.000 0.206 253 D C -0.153 176.038 176.300 -0.181 0.000 1.055 253 D CA 0.296 54.243 54.000 -0.087 0.000 0.856 253 D CB 0.875 41.645 40.800 -0.051 0.000 0.957 253 D HN 0.244 nan 8.370 nan 0.000 0.509 254 V N -1.569 118.204 119.914 -0.235 0.000 3.007 254 V HA 0.884 5.004 4.120 -0.000 0.000 0.311 254 V C -0.292 175.684 176.094 -0.197 0.000 1.120 254 V CA -0.331 61.784 62.300 -0.309 0.000 0.980 254 V CB 1.419 32.987 31.823 -0.425 0.000 1.033 254 V HN 0.110 nan 8.190 nan 0.000 0.429 255 T N -0.968 113.490 114.554 -0.161 0.000 2.787 255 T HA 0.727 5.077 4.350 -0.000 0.000 0.297 255 T C -1.692 172.943 174.700 -0.109 0.000 1.221 255 T CA -0.354 61.658 62.100 -0.147 0.000 1.006 255 T CB 2.107 70.873 68.868 -0.169 0.000 1.328 255 T HN 1.023 nan 8.240 nan 0.000 0.509 256 D N 1.780 122.112 120.400 -0.113 0.000 2.602 256 D HA 0.504 5.144 4.640 -0.000 0.000 0.245 256 D C -2.565 173.695 176.300 -0.067 0.000 1.325 256 D CA -1.501 52.459 54.000 -0.066 0.000 0.952 256 D CB 1.964 42.728 40.800 -0.059 0.000 1.317 256 D HN 0.411 nan 8.370 nan 0.000 0.577 257 P HA 0.245 nan 4.420 nan 0.000 0.274 257 P C -0.711 176.581 177.300 -0.012 0.000 1.256 257 P CA -0.333 62.766 63.100 -0.001 0.000 0.795 257 P CB 1.112 32.831 31.700 0.031 0.000 1.038 258 E N 0.497 120.710 120.200 0.020 0.000 2.260 258 E HA 0.433 4.783 4.350 -0.000 0.000 0.266 258 E C -2.318 174.323 176.600 0.069 0.000 0.887 258 E CA -1.995 54.427 56.400 0.036 0.000 0.777 258 E CB 0.915 30.637 29.700 0.037 0.000 1.205 258 E HN 0.306 nan 8.360 nan 0.000 0.414 259 P HA 0.111 nan 4.420 nan 0.000 0.272 259 P C -1.152 176.195 177.300 0.078 0.000 1.230 259 P CA -0.603 62.548 63.100 0.086 0.000 0.788 259 P CB 0.427 32.189 31.700 0.103 0.000 0.949 260 L N 4.105 125.381 121.223 0.088 0.000 2.278 260 L HA 0.360 4.700 4.340 -0.000 0.000 0.287 260 L C -2.277 174.743 176.870 0.250 0.000 1.072 260 L CA -2.028 52.856 54.840 0.073 0.000 0.819 260 L CB 0.053 42.059 42.059 -0.088 0.000 1.176 260 L HN 0.281 nan 8.230 nan 0.000 0.435 261 P HA 0.027 nan 4.420 nan 0.000 0.264 261 P C -2.049 175.416 177.300 0.275 0.000 1.179 261 P CA -0.737 62.478 63.100 0.193 0.000 0.763 261 P CB 0.022 31.820 31.700 0.163 0.000 0.806 262 P HA -0.125 nan 4.420 nan 0.000 0.225 262 P C 1.151 178.471 177.300 0.033 0.000 1.148 262 P CA 1.533 64.510 63.100 -0.205 0.000 0.779 262 P CB -0.189 31.372 31.700 -0.231 0.000 0.780 263 G N -1.359 107.515 108.800 0.123 0.000 2.985 263 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.209 263 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.209 263 G C 0.643 175.650 174.900 0.177 0.000 1.165 263 G CA -0.080 45.091 45.100 0.119 0.000 0.776 263 G HN 0.334 nan 8.290 nan 0.000 0.541 264 H N 1.287 120.485 119.070 0.213 0.000 2.928 264 H HA 0.071 4.627 4.556 -0.000 0.000 0.338 264 H C -1.376 174.021 175.328 0.116 0.000 1.047 264 H CA -1.123 55.013 56.048 0.146 0.000 1.435 264 H CB 1.788 31.620 29.762 0.117 0.000 1.428 264 H HN -0.058 nan 8.280 nan 0.000 0.590 265 P HA -0.165 nan 4.420 nan 0.000 0.218 265 P C 1.812 179.153 177.300 0.067 0.000 1.146 265 P CA 0.994 64.059 63.100 -0.057 0.000 0.820 265 P CB 0.188 31.781 31.700 -0.178 0.000 0.778 266 L N -2.817 118.528 121.223 0.204 0.000 2.131 266 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 266 L C 2.109 178.927 176.870 -0.088 0.000 1.092 266 L CA 1.401 56.241 54.840 0.000 0.000 0.759 266 L CB -0.821 41.149 42.059 -0.148 0.000 0.903 266 L HN 0.026 nan 8.230 nan 0.000 0.435 267 Y N -0.608 119.747 120.300 0.091 0.000 2.497 267 Y HA -0.091 4.459 4.550 -0.000 0.000 0.292 267 Y C 2.301 178.216 175.900 0.024 0.000 1.137 267 Y CA 0.717 58.844 58.100 0.044 0.000 1.285 267 Y CB -0.424 38.066 38.460 0.049 0.000 0.991 267 Y HN 0.116 nan 8.280 nan 0.000 0.556 268 A N -0.683 122.223 122.820 0.143 0.000 2.308 268 A HA 0.243 4.563 4.320 -0.000 0.000 0.217 268 A C 0.523 178.127 177.584 0.033 0.000 1.216 268 A CA -0.078 52.006 52.037 0.078 0.000 0.864 268 A CB -0.346 18.688 19.000 0.057 0.000 0.902 268 A HN 0.227 nan 8.150 nan 0.000 0.499 269 L N 1.350 122.582 121.223 0.015 0.000 2.259 269 L HA 0.260 4.600 4.340 -0.000 0.000 0.288 269 L C -1.366 175.484 176.870 -0.032 0.000 1.051 269 L CA -1.757 53.070 54.840 -0.022 0.000 0.824 269 L CB 1.503 43.538 42.059 -0.040 0.000 1.206 269 L HN 0.124 nan 8.230 nan 0.000 0.429 270 P HA -0.135 nan 4.420 nan 0.000 0.225 270 P C 0.501 177.749 177.300 -0.086 0.000 1.148 270 P CA 0.981 64.053 63.100 -0.047 0.000 0.779 270 P CB 0.090 31.762 31.700 -0.047 0.000 0.780 271 N N 0.070 118.692 118.700 -0.130 0.000 2.370 271 N HA 0.132 4.872 4.740 -0.000 0.000 0.198 271 N C 0.156 175.590 175.510 -0.126 0.000 1.156 271 N CA -0.171 52.765 53.050 -0.190 0.000 0.839 271 N CB -0.177 38.122 38.487 -0.314 0.000 0.989 271 N HN -0.004 nan 8.380 nan 0.000 0.468 272 A N 0.206 122.973 122.820 -0.089 0.000 2.331 272 A HA 0.640 4.960 4.320 -0.000 0.000 0.320 272 A C -0.918 176.631 177.584 -0.058 0.000 1.138 272 A CA -0.640 51.349 52.037 -0.081 0.000 0.790 272 A CB 1.680 20.622 19.000 -0.098 0.000 1.206 272 A HN 0.019 nan 8.150 nan 0.000 0.470 273 V N 3.964 123.848 119.914 -0.051 0.000 2.376 273 V HA 0.374 4.494 4.120 -0.000 0.000 0.287 273 V C -0.962 175.110 176.094 -0.037 0.000 1.015 273 V CA -0.195 62.090 62.300 -0.025 0.000 0.834 273 V CB 1.013 32.827 31.823 -0.015 0.000 1.001 273 V HN 0.727 nan 8.190 nan 0.000 0.428 274 I N 4.821 125.379 120.570 -0.020 0.000 2.378 274 I HA 0.563 4.733 4.170 -0.000 0.000 0.291 274 I C 0.556 176.696 176.117 0.039 0.000 0.992 274 I CA 0.135 61.419 61.300 -0.027 0.000 1.154 274 I CB 2.218 40.160 38.000 -0.097 0.000 1.315 274 I HN 0.742 nan 8.210 nan 0.000 0.448 275 T N 3.793 118.359 114.554 0.021 0.000 2.888 275 T HA 0.543 4.893 4.350 -0.000 0.000 0.284 275 T C -2.482 172.251 174.700 0.055 0.000 1.017 275 T CA -2.167 59.959 62.100 0.043 0.000 1.022 275 T CB 1.809 70.695 68.868 0.030 0.000 1.013 275 T HN 0.383 nan 8.240 nan 0.000 0.465 276 P HA 0.081 nan 4.420 nan 0.000 0.232 276 P C 0.102 177.488 177.300 0.144 0.000 1.738 276 P CA 0.205 63.361 63.100 0.093 0.000 0.948 276 P CB -1.312 30.431 31.700 0.073 0.000 1.943 277 H N 1.384 120.456 119.070 0.002 0.000 2.592 277 H HA -0.145 4.411 4.556 -0.000 0.000 0.323 277 H C 0.495 175.822 175.328 -0.002 0.000 1.117 277 H CA -0.179 55.866 56.048 -0.005 0.000 1.120 277 H CB -0.796 28.961 29.762 -0.008 0.000 1.561 277 H HN 0.451 nan 8.280 nan 0.000 0.409 278 I N -2.173 118.487 120.570 0.150 0.000 3.914 278 I HA 0.327 4.497 4.170 -0.000 0.000 0.333 278 I C 1.875 178.034 176.117 0.070 0.000 1.449 278 I CA 0.201 61.546 61.300 0.075 0.000 1.135 278 I CB 0.277 38.306 38.000 0.048 0.000 1.073 278 I HN 0.322 nan 8.210 nan 0.000 0.401 279 G N 2.425 111.295 108.800 0.116 0.000 2.556 279 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.220 279 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.220 279 G C 1.524 176.449 174.900 0.041 0.000 1.156 279 G CA 1.467 46.616 45.100 0.081 0.000 0.766 279 G HN 0.629 nan 8.290 nan 0.000 0.583 280 S N -0.154 115.558 115.700 0.021 0.000 2.577 280 S HA 0.560 5.030 4.470 -0.000 0.000 0.219 280 S C 1.513 176.103 174.600 -0.017 0.000 0.962 280 S CA 0.627 58.817 58.200 -0.016 0.000 0.921 280 S CB 0.572 63.735 63.200 -0.061 0.000 0.789 280 S HN 0.629 nan 8.310 nan 0.000 0.497 281 A N 1.479 124.299 122.820 0.001 0.000 2.626 281 A HA 0.529 4.849 4.320 -0.000 0.000 0.238 281 A C 0.944 178.535 177.584 0.011 0.000 1.641 281 A CA 0.032 52.073 52.037 0.008 0.000 1.449 281 A CB -1.277 17.730 19.000 0.013 0.000 0.888 281 A HN 0.606 nan 8.150 nan 0.000 0.628 282 G N -0.890 107.914 108.800 0.006 0.000 2.356 282 G HA2 0.381 4.341 3.960 -0.000 0.000 0.298 282 G HA3 0.381 4.341 3.960 -0.000 0.000 0.298 282 G C 0.738 175.646 174.900 0.012 0.000 1.145 282 G CA -0.539 44.566 45.100 0.008 0.000 0.850 282 G HN 0.559 nan 8.290 nan 0.000 0.487 283 R N 1.287 121.796 120.500 0.015 0.000 2.080 283 R HA -0.132 4.208 4.340 -0.000 0.000 0.236 283 R C 2.367 178.680 176.300 0.021 0.000 1.137 283 R CA 2.272 58.383 56.100 0.019 0.000 0.943 283 R CB -0.437 29.872 30.300 0.016 0.000 0.846 283 R HN 0.542 nan 8.270 nan 0.000 0.431 284 T N -0.087 114.475 114.554 0.014 0.000 2.746 284 T HA -0.112 4.238 4.350 -0.000 0.000 0.267 284 T C 1.733 176.439 174.700 0.010 0.000 1.039 284 T CA 1.823 63.930 62.100 0.012 0.000 1.142 284 T CB -0.337 68.535 68.868 0.007 0.000 0.866 284 T HN 0.390 nan 8.240 nan 0.000 0.444 285 T N 1.970 116.525 114.554 0.001 0.000 2.684 285 T HA -0.086 4.264 4.350 -0.000 0.000 0.267 285 T C 2.208 176.899 174.700 -0.016 0.000 1.036 285 T CA 0.866 62.957 62.100 -0.016 0.000 1.148 285 T CB -0.119 68.734 68.868 -0.025 0.000 0.863 285 T HN 0.177 nan 8.240 nan 0.000 0.436 286 R N 1.163 121.671 120.500 0.013 0.000 2.115 286 R HA -0.001 4.339 4.340 -0.000 0.000 0.230 286 R C 2.302 178.689 176.300 0.145 0.000 1.111 286 R CA 1.090 57.234 56.100 0.073 0.000 0.976 286 R CB -0.394 29.975 30.300 0.115 0.000 0.870 286 R HN 0.622 nan 8.270 nan 0.000 0.445 287 E N -0.118 120.134 120.200 0.087 0.000 2.107 287 E HA -0.158 4.192 4.350 -0.000 0.000 0.191 287 E C 2.063 178.710 176.600 0.078 0.000 0.982 287 E CA 0.685 57.136 56.400 0.084 0.000 0.809 287 E CB -0.087 29.641 29.700 0.046 0.000 0.756 287 E HN 0.060 nan 8.360 nan 0.000 0.459 288 R N 0.922 121.448 120.500 0.043 0.000 2.092 288 R HA -0.033 4.307 4.340 -0.000 0.000 0.231 288 R C 2.129 178.444 176.300 0.024 0.000 1.119 288 R CA 1.199 57.313 56.100 0.023 0.000 0.970 288 R CB -0.097 30.202 30.300 -0.002 0.000 0.864 288 R HN 0.110 nan 8.270 nan 0.000 0.440 289 M N -0.522 119.077 119.600 -0.002 0.000 2.213 289 M HA -0.104 4.376 4.480 -0.000 0.000 0.263 289 M C 2.219 178.609 176.300 0.149 0.000 1.062 289 M CA 1.780 57.036 55.300 -0.074 0.000 1.105 289 M CB -0.215 32.125 32.600 -0.435 0.000 1.385 289 M HN 0.319 nan 8.290 nan 0.000 0.417 290 A N 0.403 123.422 122.820 0.331 0.000 1.898 290 A HA -0.162 4.158 4.320 -0.000 0.000 0.216 290 A C 1.938 179.608 177.584 0.144 0.000 1.181 290 A CA 1.602 53.824 52.037 0.308 0.000 0.620 290 A CB -0.600 18.512 19.000 0.187 0.000 0.819 290 A HN 0.529 nan 8.150 nan 0.000 0.442 291 E N -0.280 119.977 120.200 0.095 0.000 2.077 291 E HA -0.120 4.230 4.350 -0.000 0.000 0.193 291 E C 1.962 178.593 176.600 0.051 0.000 0.989 291 E CA 1.308 57.742 56.400 0.056 0.000 0.800 291 E CB -0.286 29.437 29.700 0.037 0.000 0.746 291 E HN 0.410 nan 8.360 nan 0.000 0.452 292 V N 1.433 121.376 119.914 0.048 0.000 2.358 292 V HA -0.227 3.893 4.120 -0.000 0.000 0.246 292 V C 2.346 178.473 176.094 0.055 0.000 1.047 292 V CA 1.735 64.055 62.300 0.033 0.000 1.035 292 V CB -0.640 31.183 31.823 -0.001 0.000 0.658 292 V HN 0.298 nan 8.190 nan 0.000 0.452 293 A N -0.244 122.633 122.820 0.096 0.000 1.933 293 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 293 A C 2.396 180.031 177.584 0.085 0.000 1.175 293 A CA 1.994 54.102 52.037 0.119 0.000 0.628 293 A CB -0.620 18.510 19.000 0.216 0.000 0.814 293 A HN 0.328 nan 8.150 nan 0.000 0.444 294 V N 0.121 120.079 119.914 0.073 0.000 2.307 294 V HA -0.226 3.894 4.120 -0.000 0.000 0.245 294 V C 2.647 178.764 176.094 0.039 0.000 1.045 294 V CA 2.406 64.735 62.300 0.048 0.000 1.024 294 V CB -0.637 31.210 31.823 0.039 0.000 0.651 294 V HN 0.741 nan 8.190 nan 0.000 0.449 295 E N 0.960 121.183 120.200 0.037 0.000 2.077 295 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 295 E C 1.999 178.618 176.600 0.031 0.000 0.989 295 E CA 1.736 58.154 56.400 0.029 0.000 0.800 295 E CB -0.453 29.262 29.700 0.025 0.000 0.746 295 E HN 0.573 nan 8.360 nan 0.000 0.452 296 N N 0.143 118.867 118.700 0.040 0.000 2.120 296 N HA -0.154 4.586 4.740 -0.000 0.000 0.188 296 N C 2.026 177.559 175.510 0.038 0.000 1.024 296 N CA 1.292 54.367 53.050 0.043 0.000 0.852 296 N CB -0.313 38.209 38.487 0.059 0.000 1.003 296 N HN 0.267 nan 8.380 nan 0.000 0.424 297 L N 1.176 122.423 121.223 0.040 0.000 2.027 297 L HA -0.066 4.274 4.340 -0.000 0.000 0.206 297 L C 2.273 179.158 176.870 0.025 0.000 1.074 297 L CA 0.962 55.821 54.840 0.033 0.000 0.745 297 L CB -0.263 41.817 42.059 0.035 0.000 0.898 297 L HN 0.095 nan 8.230 nan 0.000 0.433 298 L N -0.516 120.721 121.223 0.024 0.000 2.046 298 L HA -0.223 4.117 4.340 -0.000 0.000 0.208 298 L C 2.784 179.664 176.870 0.017 0.000 1.077 298 L CA 1.218 56.069 54.840 0.018 0.000 0.747 298 L CB -0.689 41.380 42.059 0.017 0.000 0.896 298 L HN 0.430 nan 8.230 nan 0.000 0.432 299 A N -0.397 122.434 122.820 0.019 0.000 1.873 299 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 299 A C 2.240 179.833 177.584 0.015 0.000 1.193 299 A CA 2.179 54.226 52.037 0.017 0.000 0.629 299 A CB -0.963 18.049 19.000 0.019 0.000 0.826 299 A HN 0.239 nan 8.150 nan 0.000 0.447 300 V N 0.160 120.084 119.914 0.017 0.000 2.407 300 V HA -0.237 3.883 4.120 -0.000 0.000 0.248 300 V C 2.470 178.571 176.094 0.011 0.000 1.055 300 V CA 1.847 64.155 62.300 0.014 0.000 1.049 300 V CB -0.761 31.071 31.823 0.015 0.000 0.662 300 V HN 0.560 nan 8.190 nan 0.000 0.455 301 L N -0.396 120.835 121.223 0.012 0.000 2.291 301 L HA -0.088 4.252 4.340 -0.000 0.000 0.214 301 L C 2.146 179.021 176.870 0.009 0.000 1.120 301 L CA 1.210 56.056 54.840 0.010 0.000 0.799 301 L CB -0.457 41.609 42.059 0.011 0.000 0.925 301 L HN 0.408 nan 8.230 nan 0.000 0.446 302 E N -0.132 120.073 120.200 0.009 0.000 2.479 302 E HA 0.066 4.416 4.350 -0.000 0.000 0.193 302 E C 1.275 177.880 176.600 0.007 0.000 1.049 302 E CA 0.390 56.795 56.400 0.008 0.000 0.870 302 E CB 0.284 29.989 29.700 0.009 0.000 0.944 302 E HN 0.491 nan 8.360 nan 0.000 0.492 303 G N 2.647 111.451 108.800 0.008 0.000 2.155 303 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.257 303 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.257 303 G C 0.224 175.128 174.900 0.007 0.000 0.983 303 G CA 0.750 45.854 45.100 0.007 0.000 0.676 303 G HN 0.351 nan 8.290 nan 0.000 0.528 304 R N -0.734 119.771 120.500 0.008 0.000 2.828 304 R HA 0.774 5.114 4.340 -0.000 0.000 0.264 304 R C -0.375 175.931 176.300 0.011 0.000 1.022 304 R CA -0.992 55.114 56.100 0.009 0.000 1.021 304 R CB 1.117 31.422 30.300 0.009 0.000 1.163 304 R HN 0.059 nan 8.270 nan 0.000 0.494 305 E N 2.793 122.999 120.200 0.011 0.000 2.324 305 E HA 0.158 4.508 4.350 -0.000 0.000 0.271 305 E C -1.965 174.644 176.600 0.017 0.000 1.028 305 E CA -1.684 54.723 56.400 0.013 0.000 0.890 305 E CB 0.692 30.399 29.700 0.011 0.000 1.004 305 E HN 0.370 nan 8.360 nan 0.000 0.431 306 P HA 0.119 nan 4.420 nan 0.000 0.274 306 P C -2.212 175.107 177.300 0.031 0.000 1.237 306 P CA -1.246 61.870 63.100 0.027 0.000 0.793 306 P CB 0.923 32.643 31.700 0.033 0.000 0.977 307 P HA -0.046 nan 4.420 nan 0.000 0.225 307 P C -0.208 177.119 177.300 0.046 0.000 1.156 307 P CA 1.110 64.228 63.100 0.031 0.000 0.787 307 P CB 0.141 31.854 31.700 0.021 0.000 0.802 308 N N 0.770 119.513 118.700 0.071 0.000 2.765 308 N HA 0.235 4.975 4.740 -0.000 0.000 0.277 308 N C -2.746 172.872 175.510 0.180 0.000 1.750 308 N CA -1.448 51.683 53.050 0.135 0.000 0.827 308 N CB 0.852 39.409 38.487 0.116 0.000 1.200 308 N HN 0.231 nan 8.380 nan 0.000 0.494 309 P HA 0.138 nan 4.420 nan 0.000 0.277 309 P C 0.127 177.410 177.300 -0.028 0.000 1.240 309 P CA -0.302 62.820 63.100 0.037 0.000 0.798 309 P CB 2.397 34.110 31.700 0.021 0.000 0.979 310 V N 1.188 121.049 119.914 -0.090 0.000 3.371 310 V HA 0.112 4.232 4.120 -0.000 0.000 0.246 310 V C 0.953 176.996 176.094 -0.086 0.000 1.303 310 V CA 0.479 62.683 62.300 -0.160 0.000 1.156 310 V CB 0.723 32.383 31.823 -0.272 0.000 0.929 310 V HN 0.304 nan 8.190 nan 0.000 0.459 311 V N 0.000 119.878 119.914 -0.059 0.000 2.409 311 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 311 V CA 0.000 62.277 62.300 -0.039 0.000 1.235 311 V CB 0.000 31.799 31.823 -0.040 0.000 1.184 311 V HN 0.000 nan 8.190 nan 0.000 0.556