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 1e5q_1_F DATA FIRST_RESID 2 DATA SEQUENCE ATKSVLMLGS GFVTRPTLDV LTDSGIKVTV ACRTLESAKK LSAGVQHSTP DATA SEQUENCE ISLDVNDDAA LDAEVAKHDL VISLIPYTFH ATVIKSAIRQ KKHVVTTSYV DATA SEQUENCE SPAMMELDQA AKDAGITVMN EIGLDPGIDH LYAIKTIEEV HAAGGKIKTF DATA SEQUENCE LSYCGGLPAP ESSDNPLGYK FSWSSRGVLL ALRNAASFYK DGKVTNVAGP DATA SEQUENCE ELMATAKPYF IYPGFAFVAY PNRDSTPYKE RYQIPEADNI VRGTLRYQGF DATA SEQUENCE PQFIKVLVDI GFLSDEEQPF LKEAIPWKEA TQKIVKASSA SEQDIVSTIV DATA SEQUENCE SNATFESTEE QKRIVAGLKW LGIFSDKKIT PRGNALDTLC ATLEEKMQFE DATA SEQUENCE EGERDLVMLQ HKFEIENKDG SRETRTSSLC EYGAPIGSGG YSAMAKLVGV DATA SEQUENCE PCAVAVKFVL DGTISDRGVL APMNSKINDP LMKELKEKYG IECKEKVVA 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.586 177.584 0.003 0.000 1.274 2 A CA 0.000 52.040 52.037 0.006 0.000 0.836 2 A CB 0.000 19.007 19.000 0.011 0.000 0.831 3 T N 4.511 119.062 114.554 -0.004 0.000 2.853 3 T HA 0.249 4.594 4.350 -0.009 0.000 0.298 3 T C 0.415 175.114 174.700 -0.002 0.000 0.978 3 T CA 0.228 62.320 62.100 -0.014 0.000 1.152 3 T CB 0.188 69.043 68.868 -0.022 0.000 0.914 3 T HN 0.481 nan 8.240 nan 0.000 0.539 4 K N 2.100 122.501 120.400 0.002 0.000 2.118 4 K HA 0.557 4.872 4.320 -0.009 0.000 0.264 4 K C 0.121 176.744 176.600 0.038 0.000 1.000 4 K CA -0.481 55.822 56.287 0.026 0.000 0.929 4 K CB 1.664 34.184 32.500 0.035 0.000 1.021 4 K HN 0.519 nan 8.250 nan 0.000 0.463 5 S N 0.589 116.335 115.700 0.076 0.000 2.538 5 S HA 0.573 5.038 4.470 -0.009 0.000 0.288 5 S C -1.347 173.376 174.600 0.205 0.000 1.108 5 S CA -0.688 57.597 58.200 0.143 0.000 0.971 5 S CB 1.034 64.310 63.200 0.127 0.000 1.041 5 S HN 0.201 nan 8.310 nan 0.000 0.483 6 V N 4.597 124.613 119.914 0.171 0.000 2.656 6 V HA 0.563 4.678 4.120 -0.009 0.000 0.307 6 V C -0.836 175.126 176.094 -0.221 0.000 1.051 6 V CA -0.844 61.472 62.300 0.027 0.000 0.893 6 V CB 1.739 33.568 31.823 0.010 0.000 0.999 6 V HN 0.801 nan 8.190 nan 0.000 0.426 7 L N 5.713 126.683 121.223 -0.422 0.000 2.255 7 L HA 0.588 4.922 4.340 -0.009 0.000 0.289 7 L C -0.240 176.499 176.870 -0.219 0.000 1.046 7 L CA 0.073 54.577 54.840 -0.561 0.000 0.816 7 L CB 0.942 42.640 42.059 -0.601 0.000 1.197 7 L HN 0.806 nan 8.230 nan 0.000 0.427 8 M N 6.493 126.002 119.600 -0.153 0.000 2.069 8 M HA 0.398 4.872 4.480 -0.009 0.000 0.349 8 M C -1.478 174.787 176.300 -0.059 0.000 1.194 8 M CA -0.417 54.838 55.300 -0.075 0.000 1.081 8 M CB 0.428 32.999 32.600 -0.049 0.000 1.500 8 M HN 0.550 nan 8.290 nan 0.000 0.438 9 L N 6.036 127.237 121.223 -0.036 0.000 2.313 9 L HA 0.729 5.064 4.340 -0.009 0.000 0.282 9 L C 0.608 177.477 176.870 -0.001 0.000 1.092 9 L CA -0.211 54.613 54.840 -0.026 0.000 0.831 9 L CB 0.489 42.542 42.059 -0.011 0.000 1.159 9 L HN 0.999 nan 8.230 nan 0.000 0.442 10 G N 2.186 110.978 108.800 -0.014 0.000 2.576 10 G HA2 0.000 3.955 3.960 -0.009 0.000 0.686 10 G HA3 0.000 3.955 3.960 -0.009 0.000 0.686 10 G C -0.216 174.681 174.900 -0.005 0.000 1.242 10 G CA -0.259 44.843 45.100 0.003 0.000 0.819 10 G HN 0.764 nan 8.290 nan 0.000 0.655 11 S N -0.188 115.506 115.700 -0.010 0.000 3.101 11 S HA 0.606 5.071 4.470 -0.009 0.000 0.252 11 S C 1.094 175.671 174.600 -0.038 0.000 0.920 11 S CA 0.849 59.036 58.200 -0.021 0.000 1.158 11 S CB 0.289 63.472 63.200 -0.029 0.000 1.125 11 S HN 2.085 nan 8.310 nan 0.000 0.608 12 G N 1.285 110.072 108.800 -0.021 0.000 2.504 12 G HA2 0.479 4.434 3.960 -0.009 0.000 0.257 12 G HA3 0.479 4.434 3.960 -0.009 0.000 0.257 12 G C 0.509 175.398 174.900 -0.017 0.000 1.451 12 G CA -0.701 44.361 45.100 -0.064 0.000 1.059 12 G HN 0.144 nan 8.290 nan 0.000 0.550 13 F N -0.051 119.943 119.950 0.075 0.000 2.063 13 F HA -0.217 4.305 4.527 -0.008 0.000 0.297 13 F C 2.842 178.675 175.800 0.055 0.000 1.099 13 F CA 2.353 60.407 58.000 0.091 0.000 1.220 13 F CB -0.734 38.363 39.000 0.161 0.000 0.972 13 F HN 0.117 nan 8.300 nan 0.000 0.487 14 V N -2.535 117.531 119.914 0.253 0.000 3.649 14 V HA 0.030 4.145 4.120 -0.009 0.000 0.275 14 V C 1.765 177.858 176.094 -0.001 0.000 1.281 14 V CA 1.130 63.486 62.300 0.093 0.000 1.143 14 V CB -1.202 30.665 31.823 0.073 0.000 0.892 14 V HN 0.482 nan 8.190 nan 0.000 0.441 15 T N -1.292 113.271 114.554 0.015 0.000 2.896 15 T HA -0.125 4.219 4.350 -0.009 0.000 0.263 15 T C 1.938 176.605 174.700 -0.054 0.000 1.050 15 T CA 1.260 63.348 62.100 -0.020 0.000 1.140 15 T CB -0.330 68.537 68.868 -0.002 0.000 0.877 15 T HN 0.454 nan 8.240 nan 0.000 0.457 16 R N 2.730 123.199 120.500 -0.052 0.000 2.096 16 R HA 0.024 4.358 4.340 -0.009 0.000 0.240 16 R C -0.780 175.446 176.300 -0.122 0.000 1.139 16 R CA 1.530 57.607 56.100 -0.037 0.000 0.952 16 R CB -1.634 28.692 30.300 0.042 0.000 0.854 16 R HN 0.353 nan 8.270 nan 0.000 0.436 17 P HA -0.076 nan 4.420 nan 0.000 0.215 17 P C 0.918 178.079 177.300 -0.231 0.000 1.153 17 P CA 1.893 64.645 63.100 -0.581 0.000 0.853 17 P CB -0.116 31.033 31.700 -0.918 0.000 0.788 18 T N 0.007 114.451 114.554 -0.182 0.000 2.708 18 T HA -0.154 4.190 4.350 -0.009 0.000 0.266 18 T C 1.688 176.355 174.700 -0.054 0.000 1.037 18 T CA 1.072 63.103 62.100 -0.114 0.000 1.146 18 T CB -1.036 67.778 68.868 -0.091 0.000 0.865 18 T HN 0.002 nan 8.240 nan 0.000 0.435 19 L N 1.694 122.898 121.223 -0.032 0.000 2.042 19 L HA -0.128 4.207 4.340 -0.009 0.000 0.210 19 L C 1.825 178.719 176.870 0.040 0.000 1.076 19 L CA 1.914 56.759 54.840 0.008 0.000 0.749 19 L CB -0.797 41.271 42.059 0.016 0.000 0.893 19 L HN 0.087 nan 8.230 nan 0.000 0.432 20 D N -0.825 119.609 120.400 0.056 0.000 2.084 20 D HA -0.160 4.474 4.640 -0.009 0.000 0.194 20 D C 2.338 178.700 176.300 0.102 0.000 0.990 20 D CA 1.771 55.837 54.000 0.109 0.000 0.826 20 D CB -0.457 40.465 40.800 0.203 0.000 0.971 20 D HN 0.266 nan 8.370 nan 0.000 0.453 21 V N 1.159 121.116 119.914 0.072 0.000 2.332 21 V HA -0.226 3.889 4.120 -0.009 0.000 0.248 21 V C 2.632 178.763 176.094 0.061 0.000 1.055 21 V CA 1.236 63.582 62.300 0.077 0.000 1.038 21 V CB -0.499 31.322 31.823 -0.003 0.000 0.651 21 V HN 0.201 nan 8.190 nan 0.000 0.450 22 L N 0.431 121.673 121.223 0.032 0.000 2.027 22 L HA -0.143 4.191 4.340 -0.009 0.000 0.206 22 L C 2.832 179.732 176.870 0.050 0.000 1.074 22 L CA 2.105 56.962 54.840 0.029 0.000 0.745 22 L CB -1.249 40.818 42.059 0.013 0.000 0.898 22 L HN 0.566 nan 8.230 nan 0.000 0.433 23 T N -4.303 110.299 114.554 0.080 0.000 2.915 23 T HA -0.150 4.195 4.350 -0.009 0.000 0.269 23 T C 1.364 176.160 174.700 0.160 0.000 1.071 23 T CA 1.092 63.276 62.100 0.140 0.000 1.132 23 T CB -0.335 68.635 68.868 0.170 0.000 0.878 23 T HN 0.153 nan 8.240 nan 0.000 0.479 24 D N 1.135 121.607 120.400 0.119 0.000 2.371 24 D HA 0.106 4.741 4.640 -0.009 0.000 0.221 24 D C 1.494 177.845 176.300 0.085 0.000 0.986 24 D CA 0.404 54.472 54.000 0.113 0.000 0.899 24 D CB -0.050 40.817 40.800 0.112 0.000 0.902 24 D HN 0.415 nan 8.370 nan 0.000 0.530 25 S N -1.149 114.588 115.700 0.062 0.000 2.540 25 S HA 0.309 4.774 4.470 -0.009 0.000 0.218 25 S C 1.457 176.050 174.600 -0.013 0.000 0.977 25 S CA 0.289 58.509 58.200 0.034 0.000 0.918 25 S CB 1.098 64.318 63.200 0.034 0.000 0.806 25 S HN 0.351 nan 8.310 nan 0.000 0.496 26 G N 1.915 110.682 108.800 -0.054 0.000 2.143 26 G HA2 -0.242 3.713 3.960 -0.009 0.000 0.248 26 G HA3 -0.242 3.713 3.960 -0.009 0.000 0.248 26 G C 0.001 174.737 174.900 -0.273 0.000 0.991 26 G CA -0.147 44.806 45.100 -0.245 0.000 0.689 26 G HN 0.520 nan 8.290 nan 0.000 0.522 27 I N 0.952 121.443 120.570 -0.132 0.000 2.342 27 I HA 0.254 4.419 4.170 -0.009 0.000 0.291 27 I C 0.808 176.900 176.117 -0.042 0.000 1.010 27 I CA -0.558 60.701 61.300 -0.069 0.000 1.308 27 I CB 1.058 39.053 38.000 -0.008 0.000 1.400 27 I HN -0.047 nan 8.210 nan 0.000 0.488 28 K N 5.258 125.649 120.400 -0.016 0.000 2.350 28 K HA 0.430 4.745 4.320 -0.009 0.000 0.279 28 K C -0.905 175.751 176.600 0.093 0.000 1.027 28 K CA -0.315 56.010 56.287 0.064 0.000 0.969 28 K CB 1.332 33.877 32.500 0.075 0.000 0.954 28 K HN 0.314 nan 8.250 nan 0.000 0.474 29 V N 2.634 122.607 119.914 0.099 0.000 2.531 29 V HA 0.160 4.274 4.120 -0.009 0.000 0.301 29 V C -0.332 175.795 176.094 0.056 0.000 1.034 29 V CA -0.861 61.475 62.300 0.060 0.000 0.865 29 V CB 2.043 33.889 31.823 0.037 0.000 0.995 29 V HN 0.748 nan 8.190 nan 0.000 0.424 30 T N 4.453 119.015 114.554 0.013 0.000 2.744 30 T HA 0.438 4.783 4.350 -0.009 0.000 0.291 30 T C -0.135 174.539 174.700 -0.043 0.000 0.957 30 T CA -0.211 61.899 62.100 0.016 0.000 1.002 30 T CB 1.225 70.126 68.868 0.055 0.000 0.919 30 T HN 0.359 nan 8.240 nan 0.000 0.468 31 V N 3.533 123.439 119.914 -0.013 0.000 2.364 31 V HA 0.688 4.803 4.120 -0.009 0.000 0.272 31 V C 0.259 176.337 176.094 -0.026 0.000 1.036 31 V CA -0.610 61.677 62.300 -0.023 0.000 0.880 31 V CB 0.688 32.506 31.823 -0.008 0.000 0.991 31 V HN 1.041 nan 8.190 nan 0.000 0.460 32 A N 5.041 127.837 122.820 -0.040 0.000 2.374 32 A HA 0.914 5.228 4.320 -0.009 0.000 0.305 32 A C -0.420 177.135 177.584 -0.048 0.000 1.053 32 A CA -0.355 51.658 52.037 -0.040 0.000 0.726 32 A CB 1.520 20.492 19.000 -0.046 0.000 1.229 32 A HN 1.374 nan 8.150 nan 0.000 0.431 33 C N 0.452 119.723 119.300 -0.049 0.000 3.295 33 C HA 0.640 5.095 4.460 -0.009 0.000 0.341 33 C C 1.199 176.153 174.990 -0.060 0.000 1.418 33 C CA -0.792 58.189 59.018 -0.061 0.000 1.240 33 C CB 0.801 28.511 27.740 -0.049 0.000 1.562 33 C HN 1.029 nan 8.230 nan 0.000 0.457 34 R N 0.386 120.845 120.500 -0.069 0.000 2.081 34 R HA 0.010 4.345 4.340 -0.009 0.000 0.235 34 R C 0.583 176.858 176.300 -0.041 0.000 1.131 34 R CA 1.712 57.776 56.100 -0.059 0.000 0.960 34 R CB -0.504 29.758 30.300 -0.063 0.000 0.856 34 R HN 0.848 nan 8.270 nan 0.000 0.436 35 T N 2.364 116.894 114.554 -0.039 0.000 2.782 35 T HA 0.072 4.417 4.350 -0.009 0.000 0.298 35 T C 1.024 175.707 174.700 -0.028 0.000 0.944 35 T CA -0.272 61.810 62.100 -0.031 0.000 1.001 35 T CB 1.091 69.940 68.868 -0.032 0.000 0.932 35 T HN 0.046 nan 8.240 nan 0.000 0.524 36 L N 3.396 124.605 121.223 -0.022 0.000 2.051 36 L HA -0.125 4.210 4.340 -0.009 0.000 0.214 36 L C 2.345 179.205 176.870 -0.016 0.000 1.076 36 L CA 1.975 56.804 54.840 -0.017 0.000 0.758 36 L CB -0.383 41.668 42.059 -0.013 0.000 0.890 36 L HN 0.502 nan 8.230 nan 0.000 0.433 37 E N -0.637 119.553 120.200 -0.017 0.000 2.110 37 E HA -0.155 4.190 4.350 -0.009 0.000 0.193 37 E C 2.226 178.814 176.600 -0.019 0.000 0.988 37 E CA 1.480 57.871 56.400 -0.015 0.000 0.804 37 E CB -0.239 29.451 29.700 -0.015 0.000 0.745 37 E HN 0.594 nan 8.360 nan 0.000 0.458 38 S N -0.222 115.462 115.700 -0.026 0.000 2.383 38 S HA -0.088 4.376 4.470 -0.009 0.000 0.227 38 S C 1.977 176.560 174.600 -0.027 0.000 1.026 38 S CA 0.872 59.053 58.200 -0.033 0.000 0.981 38 S CB -0.302 62.872 63.200 -0.043 0.000 0.818 38 S HN 0.470 nan 8.310 nan 0.000 0.472 39 A N 1.986 124.792 122.820 -0.023 0.000 1.873 39 A HA -0.105 4.210 4.320 -0.009 0.000 0.215 39 A C 2.050 179.628 177.584 -0.009 0.000 1.186 39 A CA 1.367 53.394 52.037 -0.017 0.000 0.616 39 A CB -0.415 18.576 19.000 -0.016 0.000 0.823 39 A HN 0.419 nan 8.150 nan 0.000 0.442 40 K N -0.338 120.057 120.400 -0.008 0.000 2.057 40 K HA -0.173 4.142 4.320 -0.009 0.000 0.207 40 K C 2.217 178.816 176.600 -0.003 0.000 1.049 40 K CA 1.638 57.923 56.287 -0.003 0.000 0.931 40 K CB -0.178 32.320 32.500 -0.004 0.000 0.714 40 K HN 0.500 nan 8.250 nan 0.000 0.440 41 K N 1.117 121.513 120.400 -0.007 0.000 2.063 41 K HA -0.177 4.138 4.320 -0.009 0.000 0.208 41 K C 2.148 178.748 176.600 -0.000 0.000 1.048 41 K CA 1.054 57.338 56.287 -0.005 0.000 0.928 41 K CB -0.069 32.423 32.500 -0.012 0.000 0.713 41 K HN 0.007 nan 8.250 nan 0.000 0.442 42 L N 0.765 121.986 121.223 -0.003 0.000 2.072 42 L HA -0.095 4.239 4.340 -0.009 0.000 0.205 42 L C 2.028 178.906 176.870 0.014 0.000 1.079 42 L CA 2.041 56.883 54.840 0.004 0.000 0.752 42 L CB -0.298 41.758 42.059 -0.004 0.000 0.906 42 L HN 0.281 nan 8.230 nan 0.000 0.436 43 S N -0.593 115.113 115.700 0.011 0.000 2.558 43 S HA 0.311 4.776 4.470 -0.009 0.000 0.217 43 S C 1.130 175.738 174.600 0.013 0.000 0.975 43 S CA -0.029 58.180 58.200 0.016 0.000 0.912 43 S CB -0.727 62.482 63.200 0.015 0.000 0.776 43 S HN 0.391 nan 8.310 nan 0.000 0.526 44 A N 1.320 124.146 122.820 0.010 0.000 2.553 44 A HA 0.467 4.782 4.320 -0.009 0.000 0.258 44 A C 1.603 179.191 177.584 0.008 0.000 1.069 44 A CA 0.385 52.426 52.037 0.007 0.000 0.767 44 A CB -1.314 17.690 19.000 0.007 0.000 0.997 44 A HN 1.602 nan 8.150 nan 0.000 0.512 45 G N 1.343 110.144 108.800 0.002 0.000 2.184 45 G HA2 -0.197 3.758 3.960 -0.009 0.000 0.264 45 G HA3 -0.197 3.758 3.960 -0.009 0.000 0.264 45 G C 0.226 175.124 174.900 -0.004 0.000 0.975 45 G CA 0.238 45.336 45.100 -0.002 0.000 0.642 45 G HN 1.489 nan 8.290 nan 0.000 0.536 46 V N 1.796 121.712 119.914 0.003 0.000 2.385 46 V HA 0.384 4.499 4.120 -0.009 0.000 0.269 46 V C 0.900 176.983 176.094 -0.018 0.000 1.043 46 V CA -0.309 61.996 62.300 0.009 0.000 0.906 46 V CB 1.546 33.389 31.823 0.032 0.000 0.995 46 V HN 0.511 nan 8.190 nan 0.000 0.467 47 Q N 3.875 123.637 119.800 -0.063 0.000 2.361 47 Q HA 0.026 4.361 4.340 -0.009 0.000 0.276 47 Q C 0.474 176.384 176.000 -0.151 0.000 1.022 47 Q CA 0.139 55.811 55.803 -0.218 0.000 0.898 47 Q CB 0.154 28.677 28.738 -0.359 0.000 1.246 47 Q HN 0.892 nan 8.270 nan 0.000 0.410 48 H N -0.573 118.513 119.070 0.027 0.000 3.080 48 H HA -0.157 4.394 4.556 -0.009 0.000 0.254 48 H C -0.694 174.654 175.328 0.034 0.000 1.179 48 H CA 1.067 57.134 56.048 0.031 0.000 1.144 48 H CB -2.105 27.677 29.762 0.033 0.000 1.261 48 H HN 0.574 nan 8.280 nan 0.000 0.333 49 S N -0.205 115.555 115.700 0.099 0.000 2.532 49 S HA 0.737 5.202 4.470 -0.009 0.000 0.301 49 S C 0.205 174.838 174.600 0.055 0.000 1.083 49 S CA -0.375 57.870 58.200 0.075 0.000 1.025 49 S CB 3.548 66.779 63.200 0.053 0.000 1.056 49 S HN 0.207 nan 8.310 nan 0.000 0.494 50 T N 4.178 118.765 114.554 0.055 0.000 2.881 50 T HA 0.572 4.917 4.350 -0.009 0.000 0.291 50 T C -3.015 171.706 174.700 0.034 0.000 0.990 50 T CA -1.041 61.086 62.100 0.046 0.000 0.976 50 T CB 1.887 70.793 68.868 0.063 0.000 0.970 50 T HN 0.594 nan 8.240 nan 0.000 0.438 51 P HA 0.643 nan 4.420 nan 0.000 0.294 51 P C -0.863 176.443 177.300 0.010 0.000 1.294 51 P CA -0.669 62.438 63.100 0.010 0.000 0.827 51 P CB 1.105 32.808 31.700 0.005 0.000 0.992 52 I N -1.387 119.185 120.570 0.003 0.000 3.095 52 I HA 0.607 4.772 4.170 -0.009 0.000 0.310 52 I C -0.912 175.199 176.117 -0.010 0.000 1.196 52 I CA -1.180 60.121 61.300 0.002 0.000 0.985 52 I CB 2.320 40.328 38.000 0.012 0.000 1.250 52 I HN 0.157 nan 8.210 nan 0.000 0.446 53 S N 3.157 118.850 115.700 -0.012 0.000 2.442 53 S HA 0.789 5.254 4.470 -0.009 0.000 0.297 53 S C -0.985 173.599 174.600 -0.026 0.000 1.131 53 S CA -0.438 57.749 58.200 -0.022 0.000 1.092 53 S CB 0.763 63.951 63.200 -0.020 0.000 0.998 53 S HN 0.611 nan 8.310 nan 0.000 0.478 54 L N 4.571 125.769 121.223 -0.041 0.000 2.526 54 L HA 0.598 4.933 4.340 -0.009 0.000 0.263 54 L C -1.776 175.045 176.870 -0.081 0.000 0.943 54 L CA -0.287 54.523 54.840 -0.049 0.000 0.859 54 L CB 2.254 44.288 42.059 -0.042 0.000 1.313 54 L HN 0.630 nan 8.230 nan 0.000 0.406 55 D N 3.087 123.435 120.400 -0.086 0.000 2.349 55 D HA 0.249 4.883 4.640 -0.009 0.000 0.232 55 D C 1.105 177.316 176.300 -0.148 0.000 1.071 55 D CA -0.139 53.782 54.000 -0.131 0.000 0.832 55 D CB 1.983 42.725 40.800 -0.096 0.000 1.086 55 D HN 0.484 nan 8.370 nan 0.000 0.504 56 V N 2.315 122.085 119.914 -0.240 0.000 3.026 56 V HA -0.111 4.004 4.120 -0.009 0.000 0.265 56 V C 1.336 177.349 176.094 -0.135 0.000 1.121 56 V CA 0.987 63.165 62.300 -0.203 0.000 1.142 56 V CB -0.529 31.121 31.823 -0.288 0.000 0.730 56 V HN 0.433 nan 8.190 nan 0.000 0.503 57 N N 0.801 119.418 118.700 -0.137 0.000 2.459 57 N HA -0.066 4.669 4.740 -0.009 0.000 0.181 57 N C 0.696 176.200 175.510 -0.011 0.000 1.046 57 N CA 1.050 54.085 53.050 -0.026 0.000 0.904 57 N CB -0.259 38.230 38.487 0.003 0.000 0.964 57 N HN 0.602 nan 8.380 nan 0.000 0.444 58 D N 1.653 122.034 120.400 -0.031 0.000 2.468 58 D HA 0.029 4.664 4.640 -0.009 0.000 0.218 58 D C 0.386 176.681 176.300 -0.008 0.000 1.155 58 D CA -0.269 53.721 54.000 -0.016 0.000 0.924 58 D CB 0.397 41.183 40.800 -0.022 0.000 1.029 58 D HN -0.009 nan 8.370 nan 0.000 0.515 59 D N 2.716 123.118 120.400 0.004 0.000 2.133 59 D HA -0.229 4.406 4.640 -0.009 0.000 0.192 59 D C 1.722 178.027 176.300 0.008 0.000 1.001 59 D CA 1.454 55.460 54.000 0.010 0.000 0.844 59 D CB 0.044 40.854 40.800 0.016 0.000 0.944 59 D HN 0.546 nan 8.370 nan 0.000 0.447 60 A N 1.213 124.037 122.820 0.005 0.000 1.877 60 A HA -0.030 4.285 4.320 -0.009 0.000 0.216 60 A C 2.381 179.968 177.584 0.004 0.000 1.186 60 A CA 2.415 54.455 52.037 0.005 0.000 0.620 60 A CB -0.765 18.237 19.000 0.003 0.000 0.822 60 A HN 0.258 nan 8.150 nan 0.000 0.443 61 A N -0.633 122.187 122.820 0.000 0.000 1.902 61 A HA -0.018 4.297 4.320 -0.009 0.000 0.217 61 A C 2.138 179.724 177.584 0.003 0.000 1.181 61 A CA 1.750 53.787 52.037 -0.000 0.000 0.623 61 A CB -0.622 18.373 19.000 -0.008 0.000 0.818 61 A HN 0.652 nan 8.150 nan 0.000 0.443 62 L N 0.280 121.502 121.223 -0.001 0.000 1.994 62 L HA -0.171 4.164 4.340 -0.009 0.000 0.208 62 L C 1.712 178.593 176.870 0.018 0.000 1.071 62 L CA 2.604 57.446 54.840 0.003 0.000 0.745 62 L CB -0.804 41.254 42.059 -0.003 0.000 0.892 62 L HN 0.349 nan 8.230 nan 0.000 0.431 63 D N -0.024 120.386 120.400 0.017 0.000 2.104 63 D HA -0.201 4.434 4.640 -0.009 0.000 0.194 63 D C 2.197 178.512 176.300 0.024 0.000 0.994 63 D CA 1.653 55.665 54.000 0.020 0.000 0.830 63 D CB -0.342 40.467 40.800 0.015 0.000 0.959 63 D HN 0.509 nan 8.370 nan 0.000 0.452 64 A N 0.692 123.524 122.820 0.020 0.000 1.908 64 A HA -0.235 4.080 4.320 -0.009 0.000 0.218 64 A C 2.176 179.781 177.584 0.034 0.000 1.181 64 A CA 2.013 54.062 52.037 0.019 0.000 0.627 64 A CB -0.510 18.498 19.000 0.013 0.000 0.818 64 A HN 0.152 nan 8.150 nan 0.000 0.445 65 E N -0.340 119.893 120.200 0.054 0.000 2.072 65 E HA -0.069 4.276 4.350 -0.009 0.000 0.190 65 E C 1.864 178.577 176.600 0.189 0.000 0.982 65 E CA 1.232 57.698 56.400 0.111 0.000 0.803 65 E CB -0.371 29.387 29.700 0.097 0.000 0.755 65 E HN 0.218 nan 8.360 nan 0.000 0.453 66 V N 1.030 121.018 119.914 0.124 0.000 2.332 66 V HA -0.302 3.813 4.120 -0.009 0.000 0.248 66 V C 2.336 178.503 176.094 0.122 0.000 1.055 66 V CA 1.896 64.275 62.300 0.131 0.000 1.038 66 V CB -0.990 30.870 31.823 0.061 0.000 0.651 66 V HN 0.447 nan 8.190 nan 0.000 0.450 67 A N -0.545 122.311 122.820 0.060 0.000 2.131 67 A HA -0.217 4.098 4.320 -0.009 0.000 0.220 67 A C 2.116 179.689 177.584 -0.018 0.000 1.158 67 A CA 1.625 53.673 52.037 0.017 0.000 0.665 67 A CB -0.410 18.591 19.000 0.003 0.000 0.795 67 A HN 0.615 nan 8.150 nan 0.000 0.460 68 K N -0.935 119.436 120.400 -0.050 0.000 2.444 68 K HA 0.132 4.447 4.320 -0.009 0.000 0.193 68 K C -0.391 175.916 176.600 -0.488 0.000 1.024 68 K CA 0.223 56.355 56.287 -0.258 0.000 1.077 68 K CB 0.074 32.361 32.500 -0.355 0.000 0.833 68 K HN 0.698 nan 8.250 nan 0.000 0.517 69 H N -1.188 117.884 119.070 0.002 0.000 2.864 69 H HA 0.193 4.743 4.556 -0.009 0.000 0.354 69 H C 0.126 175.457 175.328 0.005 0.000 1.208 69 H CA -0.840 55.212 56.048 0.007 0.000 1.191 69 H CB 1.325 31.094 29.762 0.012 0.000 1.889 69 H HN -0.163 nan 8.280 nan 0.000 0.574 70 D N -0.009 120.485 120.400 0.158 0.000 2.240 70 D HA 0.042 4.677 4.640 -0.009 0.000 0.206 70 D C 0.050 176.418 176.300 0.112 0.000 0.963 70 D CA 0.847 54.908 54.000 0.101 0.000 0.863 70 D CB 0.542 41.406 40.800 0.107 0.000 0.973 70 D HN 0.160 nan 8.370 nan 0.000 0.501 71 L N -1.268 120.031 121.223 0.127 0.000 2.582 71 L HA 0.480 4.815 4.340 -0.009 0.000 0.257 71 L C -1.665 175.237 176.870 0.053 0.000 0.974 71 L CA -1.171 53.736 54.840 0.111 0.000 0.851 71 L CB 1.968 44.120 42.059 0.155 0.000 1.424 71 L HN -0.317 nan 8.230 nan 0.000 0.412 72 V N 3.231 123.169 119.914 0.039 0.000 2.495 72 V HA 0.582 4.697 4.120 -0.009 0.000 0.298 72 V C 0.067 176.163 176.094 0.004 0.000 1.031 72 V CA -0.392 61.907 62.300 -0.002 0.000 0.871 72 V CB 1.496 33.324 31.823 0.008 0.000 0.988 72 V HN 0.698 nan 8.190 nan 0.000 0.432 73 I N 2.832 123.393 120.570 -0.014 0.000 2.336 73 I HA 0.358 4.523 4.170 -0.009 0.000 0.292 73 I C 0.415 176.542 176.117 0.017 0.000 0.991 73 I CA -0.095 61.202 61.300 -0.006 0.000 1.227 73 I CB 1.789 39.779 38.000 -0.017 0.000 1.366 73 I HN 0.576 nan 8.210 nan 0.000 0.466 74 S N 7.484 123.208 115.700 0.040 0.000 2.921 74 S HA 0.430 4.895 4.470 -0.009 0.000 0.244 74 S C 0.093 174.814 174.600 0.202 0.000 1.291 74 S CA -0.589 57.692 58.200 0.136 0.000 1.010 74 S CB -0.290 63.037 63.200 0.211 0.000 1.255 74 S HN 0.495 nan 8.310 nan 0.000 0.492 75 L N 6.584 127.890 121.223 0.139 0.000 2.865 75 L HA 0.477 4.812 4.340 -0.009 0.000 0.233 75 L C 0.103 177.072 176.870 0.166 0.000 1.320 75 L CA -0.217 54.711 54.840 0.148 0.000 1.225 75 L CB -0.663 41.444 42.059 0.080 0.000 1.542 75 L HN 0.605 nan 8.230 nan 0.000 0.432 76 I N -3.727 116.980 120.570 0.229 0.000 3.322 76 I HA 0.675 4.840 4.170 -0.009 0.000 0.313 76 I C -2.541 173.702 176.117 0.210 0.000 1.129 76 I CA -2.987 58.431 61.300 0.197 0.000 0.963 76 I CB 1.182 39.270 38.000 0.148 0.000 1.273 76 I HN -0.125 nan 8.210 nan 0.000 0.473 77 P HA -0.033 nan 4.420 nan 0.000 0.262 77 P C -0.189 176.969 177.300 -0.237 0.000 1.182 77 P CA 0.239 63.326 63.100 -0.023 0.000 0.761 77 P CB 0.013 31.671 31.700 -0.070 0.000 0.795 78 Y N 1.127 121.283 120.300 -0.239 0.000 2.556 78 Y HA -0.172 4.372 4.550 -0.009 0.000 0.290 78 Y C 2.056 177.670 175.900 -0.476 0.000 1.149 78 Y CA 1.491 59.232 58.100 -0.598 0.000 1.329 78 Y CB -1.861 36.574 38.460 -0.041 0.000 0.975 78 Y HN 0.270 nan 8.280 nan 0.000 0.561 79 T N -0.076 114.163 114.554 -0.524 0.000 2.929 79 T HA -0.148 4.197 4.350 -0.009 0.000 0.271 79 T C 1.083 175.541 174.700 -0.404 0.000 1.085 79 T CA 1.472 63.302 62.100 -0.450 0.000 1.125 79 T CB -0.665 67.790 68.868 -0.688 0.000 0.874 79 T HN 0.507 nan 8.240 nan 0.000 0.494 80 F N -0.097 119.753 119.950 -0.167 0.000 2.789 80 F HA 0.192 4.714 4.527 -0.009 0.000 0.300 80 F C 2.262 178.082 175.800 0.033 0.000 1.132 80 F CA -0.121 57.839 58.000 -0.068 0.000 1.404 80 F CB -0.113 38.853 39.000 -0.057 0.000 1.114 80 F HN 0.213 nan 8.300 nan 0.000 0.584 81 H N 0.495 119.705 119.070 0.234 0.000 2.352 81 H HA -0.146 4.405 4.556 -0.009 0.000 0.299 81 H C 2.362 177.770 175.328 0.134 0.000 1.097 81 H CA 1.150 57.304 56.048 0.176 0.000 1.311 81 H CB -0.822 29.039 29.762 0.165 0.000 1.377 81 H HN 0.294 nan 8.280 nan 0.000 0.504 82 A N 0.452 123.413 122.820 0.235 0.000 1.908 82 A HA -0.185 4.129 4.320 -0.009 0.000 0.218 82 A C 2.635 180.300 177.584 0.136 0.000 1.181 82 A CA 2.252 54.381 52.037 0.154 0.000 0.627 82 A CB -0.952 18.116 19.000 0.113 0.000 0.818 82 A HN 0.456 nan 8.150 nan 0.000 0.445 83 T N -0.303 114.343 114.554 0.154 0.000 2.746 83 T HA -0.122 4.223 4.350 -0.009 0.000 0.267 83 T C 1.875 176.647 174.700 0.119 0.000 1.039 83 T CA 1.613 63.794 62.100 0.134 0.000 1.142 83 T CB -0.461 68.510 68.868 0.172 0.000 0.866 83 T HN 0.168 nan 8.240 nan 0.000 0.444 84 V N 1.361 121.366 119.914 0.151 0.000 2.343 84 V HA -0.123 3.992 4.120 -0.009 0.000 0.247 84 V C 2.379 178.529 176.094 0.094 0.000 1.051 84 V CA 1.399 63.771 62.300 0.120 0.000 1.036 84 V CB -0.627 31.293 31.823 0.161 0.000 0.654 84 V HN 0.489 nan 8.190 nan 0.000 0.451 85 I N -0.430 120.203 120.570 0.105 0.000 2.286 85 I HA -0.243 3.921 4.170 -0.009 0.000 0.248 85 I C 2.523 178.676 176.117 0.060 0.000 1.115 85 I CA 1.555 62.901 61.300 0.077 0.000 1.392 85 I CB -0.416 37.632 38.000 0.080 0.000 1.065 85 I HN 0.269 nan 8.210 nan 0.000 0.418 86 K N 0.133 120.570 120.400 0.063 0.000 2.097 86 K HA -0.168 4.146 4.320 -0.009 0.000 0.206 86 K C 2.363 178.986 176.600 0.039 0.000 1.049 86 K CA 1.627 57.943 56.287 0.048 0.000 0.933 86 K CB -0.231 32.299 32.500 0.050 0.000 0.717 86 K HN 0.179 nan 8.250 nan 0.000 0.442 87 S N 0.664 116.389 115.700 0.043 0.000 2.368 87 S HA -0.104 4.361 4.470 -0.009 0.000 0.224 87 S C 2.089 176.705 174.600 0.027 0.000 1.029 87 S CA 1.116 59.336 58.200 0.033 0.000 0.988 87 S CB -0.147 63.074 63.200 0.035 0.000 0.838 87 S HN 0.353 nan 8.310 nan 0.000 0.462 88 A N 1.303 124.142 122.820 0.031 0.000 1.933 88 A HA 0.042 4.357 4.320 -0.009 0.000 0.218 88 A C 2.113 179.702 177.584 0.007 0.000 1.175 88 A CA 1.387 53.436 52.037 0.020 0.000 0.628 88 A CB -0.713 18.305 19.000 0.031 0.000 0.814 88 A HN 0.632 nan 8.150 nan 0.000 0.444 89 I N -0.957 119.622 120.570 0.016 0.000 2.202 89 I HA -0.254 3.911 4.170 -0.009 0.000 0.242 89 I C 2.764 178.883 176.117 0.004 0.000 1.091 89 I CA 1.251 62.557 61.300 0.010 0.000 1.368 89 I CB -0.328 37.683 38.000 0.020 0.000 1.058 89 I HN 0.296 nan 8.210 nan 0.000 0.410 90 R N 0.356 120.861 120.500 0.009 0.000 2.096 90 R HA -0.156 4.179 4.340 -0.009 0.000 0.235 90 R C 1.931 178.231 176.300 -0.001 0.000 1.127 90 R CA 1.022 57.125 56.100 0.006 0.000 0.968 90 R CB -0.188 30.118 30.300 0.010 0.000 0.861 90 R HN 0.392 nan 8.270 nan 0.000 0.440 91 Q N 0.484 120.282 119.800 -0.002 0.000 2.360 91 Q HA 0.062 4.397 4.340 -0.009 0.000 0.202 91 Q C -0.076 175.906 176.000 -0.029 0.000 0.915 91 Q CA 0.192 55.990 55.803 -0.009 0.000 0.943 91 Q CB 0.536 29.275 28.738 0.002 0.000 1.064 91 Q HN 0.170 nan 8.270 nan 0.000 0.511 92 K N 0.962 121.339 120.400 -0.038 0.000 3.096 92 K HA -0.132 4.183 4.320 -0.009 0.000 0.266 92 K C -0.422 176.094 176.600 -0.140 0.000 1.043 92 K CA 0.666 56.909 56.287 -0.072 0.000 0.758 92 K CB -1.123 31.340 32.500 -0.061 0.000 1.260 92 K HN 0.110 nan 8.250 nan 0.000 0.481 93 K N 0.499 120.826 120.400 -0.122 0.000 2.281 93 K HA 0.416 4.730 4.320 -0.009 0.000 0.242 93 K C 0.270 176.775 176.600 -0.159 0.000 0.971 93 K CA -0.721 55.466 56.287 -0.166 0.000 0.834 93 K CB 0.914 33.390 32.500 -0.041 0.000 1.181 93 K HN 0.205 nan 8.250 nan 0.000 0.435 94 H N -0.814 118.273 119.070 0.029 0.000 2.603 94 H HA 0.412 4.963 4.556 -0.009 0.000 0.370 94 H C -0.126 175.213 175.328 0.018 0.000 1.225 94 H CA -0.558 55.504 56.048 0.023 0.000 1.410 94 H CB 0.947 30.723 29.762 0.024 0.000 1.495 94 H HN 0.048 nan 8.280 nan 0.000 0.602 95 V N 1.534 121.543 119.914 0.158 0.000 3.007 95 V HA 0.397 4.512 4.120 -0.009 0.000 0.311 95 V C -0.886 175.228 176.094 0.035 0.000 1.120 95 V CA -0.776 61.567 62.300 0.071 0.000 0.980 95 V CB 2.343 34.194 31.823 0.047 0.000 1.033 95 V HN 0.437 nan 8.190 nan 0.000 0.429 96 V N 2.191 122.105 119.914 0.001 0.000 2.808 96 V HA 0.832 4.947 4.120 -0.009 0.000 0.308 96 V C -0.212 175.843 176.094 -0.066 0.000 1.099 96 V CA -0.205 62.078 62.300 -0.028 0.000 0.920 96 V CB 2.377 34.187 31.823 -0.022 0.000 1.014 96 V HN 1.130 nan 8.190 nan 0.000 0.425 97 T N -0.689 113.802 114.554 -0.104 0.000 2.865 97 T HA 0.532 4.876 4.350 -0.009 0.000 0.294 97 T C 0.231 174.867 174.700 -0.106 0.000 1.119 97 T CA 0.156 62.162 62.100 -0.157 0.000 1.007 97 T CB 2.107 70.722 68.868 -0.422 0.000 1.225 97 T HN 0.786 nan 8.240 nan 0.000 0.515 98 T N -1.251 113.259 114.554 -0.074 0.000 3.215 98 T HA 0.435 4.779 4.350 -0.009 0.000 0.271 98 T C 0.255 174.896 174.700 -0.098 0.000 1.012 98 T CA -0.470 61.582 62.100 -0.081 0.000 0.899 98 T CB -0.278 68.549 68.868 -0.068 0.000 1.089 98 T HN 0.504 nan 8.240 nan 0.000 0.552 99 S N 0.510 116.169 115.700 -0.068 0.000 2.681 99 S HA 0.637 5.102 4.470 -0.009 0.000 0.299 99 S C -0.795 173.760 174.600 -0.074 0.000 1.113 99 S CA -0.741 57.447 58.200 -0.020 0.000 1.013 99 S CB 0.566 63.937 63.200 0.285 0.000 1.076 99 S HN 0.354 nan 8.310 nan 0.000 0.534 100 Y N 0.768 121.063 120.300 -0.008 0.000 2.578 100 Y HA 0.114 4.659 4.550 -0.009 0.000 0.339 100 Y C 0.541 176.440 175.900 -0.001 0.000 1.231 100 Y CA -0.069 58.027 58.100 -0.007 0.000 1.461 100 Y CB 0.212 38.636 38.460 -0.061 0.000 1.323 100 Y HN 0.217 nan 8.280 nan 0.000 0.590 101 V N 4.455 124.481 119.914 0.187 0.000 2.387 101 V HA 0.112 4.227 4.120 -0.009 0.000 0.260 101 V C 0.176 176.323 176.094 0.087 0.000 1.054 101 V CA -0.472 61.887 62.300 0.100 0.000 0.967 101 V CB -0.375 31.479 31.823 0.053 0.000 1.036 101 V HN 0.862 nan 8.190 nan 0.000 0.481 102 S N 5.990 121.740 115.700 0.083 0.000 2.669 102 S HA 0.432 4.897 4.470 -0.009 0.000 0.270 102 S C -1.702 172.919 174.600 0.036 0.000 1.225 102 S CA -1.243 56.985 58.200 0.047 0.000 0.991 102 S CB 1.280 64.517 63.200 0.061 0.000 0.987 102 S HN 0.427 nan 8.310 nan 0.000 0.552 103 P HA -0.015 nan 4.420 nan 0.000 0.216 103 P C 1.583 178.900 177.300 0.027 0.000 1.150 103 P CA 1.859 64.968 63.100 0.014 0.000 0.837 103 P CB -0.265 31.439 31.700 0.005 0.000 0.786 104 A N -0.998 121.846 122.820 0.041 0.000 1.902 104 A HA -0.213 4.102 4.320 -0.009 0.000 0.217 104 A C 2.159 179.778 177.584 0.059 0.000 1.181 104 A CA 1.966 54.033 52.037 0.049 0.000 0.623 104 A CB -1.401 17.636 19.000 0.062 0.000 0.818 104 A HN 0.121 nan 8.150 nan 0.000 0.443 105 M N -2.274 117.369 119.600 0.072 0.000 2.132 105 M HA -0.078 4.397 4.480 -0.009 0.000 0.263 105 M C 2.341 178.669 176.300 0.047 0.000 1.065 105 M CA 1.701 57.045 55.300 0.073 0.000 1.122 105 M CB -0.313 32.341 32.600 0.090 0.000 1.365 105 M HN 0.410 nan 8.290 nan 0.000 0.411 106 M N 0.872 120.493 119.600 0.034 0.000 2.279 106 M HA -0.145 4.330 4.480 -0.009 0.000 0.264 106 M C 1.657 177.967 176.300 0.017 0.000 1.062 106 M CA 1.772 57.083 55.300 0.019 0.000 1.099 106 M CB -0.389 32.215 32.600 0.007 0.000 1.394 106 M HN 0.175 nan 8.290 nan 0.000 0.426 107 E N -0.564 119.649 120.200 0.021 0.000 2.160 107 E HA -0.179 4.166 4.350 -0.009 0.000 0.195 107 E C 1.558 178.170 176.600 0.021 0.000 0.991 107 E CA 1.181 57.592 56.400 0.019 0.000 0.810 107 E CB -0.306 29.407 29.700 0.022 0.000 0.742 107 E HN 0.496 nan 8.360 nan 0.000 0.466 108 L N 0.663 121.903 121.223 0.028 0.000 2.599 108 L HA -0.025 4.310 4.340 -0.009 0.000 0.230 108 L C 1.720 178.605 176.870 0.025 0.000 1.141 108 L CA -0.068 54.790 54.840 0.029 0.000 0.877 108 L CB -0.110 41.973 42.059 0.039 0.000 1.009 108 L HN 0.066 nan 8.230 nan 0.000 0.447 109 D N 0.635 121.047 120.400 0.020 0.000 2.127 109 D HA -0.306 4.328 4.640 -0.009 0.000 0.190 109 D C 2.160 178.470 176.300 0.016 0.000 1.000 109 D CA 1.675 55.685 54.000 0.017 0.000 0.839 109 D CB 0.224 41.030 40.800 0.009 0.000 0.955 109 D HN 0.140 nan 8.370 nan 0.000 0.446 110 Q N -0.104 119.704 119.800 0.013 0.000 2.079 110 Q HA 0.025 4.360 4.340 -0.009 0.000 0.200 110 Q C 1.924 177.933 176.000 0.014 0.000 0.974 110 Q CA 1.998 57.808 55.803 0.011 0.000 0.840 110 Q CB -0.772 27.971 28.738 0.008 0.000 0.898 110 Q HN 0.340 nan 8.270 nan 0.000 0.430 111 A N 0.101 122.930 122.820 0.016 0.000 1.933 111 A HA -0.063 4.252 4.320 -0.009 0.000 0.218 111 A C 2.238 179.833 177.584 0.019 0.000 1.175 111 A CA 1.847 53.894 52.037 0.017 0.000 0.628 111 A CB -1.020 17.991 19.000 0.019 0.000 0.814 111 A HN 0.490 nan 8.150 nan 0.000 0.444 112 A N -0.173 122.661 122.820 0.024 0.000 1.898 112 A HA -0.118 4.197 4.320 -0.009 0.000 0.216 112 A C 2.103 179.705 177.584 0.030 0.000 1.181 112 A CA 1.692 53.747 52.037 0.030 0.000 0.620 112 A CB -0.400 18.622 19.000 0.037 0.000 0.819 112 A HN 0.525 nan 8.150 nan 0.000 0.442 113 K N -0.205 120.211 120.400 0.026 0.000 2.057 113 K HA -0.152 4.163 4.320 -0.009 0.000 0.207 113 K C 1.458 178.070 176.600 0.020 0.000 1.049 113 K CA 1.498 57.799 56.287 0.025 0.000 0.931 113 K CB -0.254 32.257 32.500 0.017 0.000 0.714 113 K HN 0.396 nan 8.250 nan 0.000 0.440 114 D N 0.626 121.035 120.400 0.015 0.000 2.178 114 D HA -0.126 4.509 4.640 -0.009 0.000 0.201 114 D C 1.584 177.890 176.300 0.010 0.000 0.980 114 D CA 1.134 55.141 54.000 0.011 0.000 0.842 114 D CB -0.085 40.721 40.800 0.009 0.000 0.948 114 D HN 0.223 nan 8.370 nan 0.000 0.472 115 A N -0.144 122.683 122.820 0.010 0.000 2.208 115 A HA 0.362 4.677 4.320 -0.009 0.000 0.209 115 A C 1.781 179.365 177.584 0.001 0.000 1.161 115 A CA 1.046 53.084 52.037 0.002 0.000 0.782 115 A CB -0.317 18.683 19.000 -0.000 0.000 0.816 115 A HN 0.243 nan 8.150 nan 0.000 0.477 116 G N -0.189 108.622 108.800 0.018 0.000 2.160 116 G HA2 -0.260 3.695 3.960 -0.009 0.000 0.251 116 G HA3 -0.260 3.695 3.960 -0.009 0.000 0.251 116 G C 0.211 175.152 174.900 0.068 0.000 1.008 116 G CA 0.567 45.689 45.100 0.036 0.000 0.724 116 G HN 1.392 nan 8.290 nan 0.000 0.514 117 I N -2.673 117.938 120.570 0.069 0.000 2.707 117 I HA 0.863 5.028 4.170 -0.009 0.000 0.309 117 I C 0.009 176.274 176.117 0.247 0.000 1.001 117 I CA -1.001 60.392 61.300 0.155 0.000 1.129 117 I CB 2.177 40.196 38.000 0.032 0.000 1.308 117 I HN -0.055 nan 8.210 nan 0.000 0.466 118 T N 3.892 118.720 114.554 0.457 0.000 2.794 118 T HA 0.496 4.841 4.350 -0.009 0.000 0.280 118 T C -0.378 174.398 174.700 0.126 0.000 0.987 118 T CA -0.376 61.815 62.100 0.153 0.000 0.993 118 T CB 1.552 70.384 68.868 -0.061 0.000 0.939 118 T HN 0.426 nan 8.240 nan 0.000 0.449 119 V N 4.772 124.724 119.914 0.064 0.000 2.289 119 V HA 0.364 4.479 4.120 -0.009 0.000 0.272 119 V C -0.225 175.876 176.094 0.010 0.000 1.026 119 V CA -0.800 61.524 62.300 0.040 0.000 0.807 119 V CB 0.846 32.690 31.823 0.035 0.000 1.044 119 V HN 0.808 nan 8.190 nan 0.000 0.443 120 M N 5.442 125.042 119.600 -0.000 0.000 2.108 120 M HA 0.495 4.970 4.480 -0.009 0.000 0.354 120 M C -0.284 175.999 176.300 -0.029 0.000 1.229 120 M CA 0.339 55.632 55.300 -0.011 0.000 1.081 120 M CB 0.151 32.747 32.600 -0.007 0.000 1.606 120 M HN 0.651 nan 8.290 nan 0.000 0.467 121 N N 1.672 120.355 118.700 -0.028 0.000 2.890 121 N HA 0.476 5.211 4.740 -0.009 0.000 0.317 121 N C -1.246 174.248 175.510 -0.027 0.000 1.355 121 N CA -0.889 52.133 53.050 -0.047 0.000 0.803 121 N CB 0.641 39.102 38.487 -0.044 0.000 1.465 121 N HN 0.672 nan 8.380 nan 0.000 0.591 122 E N -0.444 119.725 120.200 -0.051 0.000 2.269 122 E HA -0.229 4.116 4.350 -0.009 0.000 0.223 122 E C -0.822 175.785 176.600 0.011 0.000 1.244 122 E CA 0.205 56.579 56.400 -0.043 0.000 0.713 122 E CB -0.988 28.755 29.700 0.071 0.000 1.178 122 E HN 0.330 nan 8.360 nan 0.000 0.370 123 I N -0.512 120.036 120.570 -0.037 0.000 2.998 123 I HA 0.340 4.505 4.170 -0.009 0.000 0.338 123 I C 0.588 176.663 176.117 -0.070 0.000 1.413 123 I CA -0.085 61.200 61.300 -0.025 0.000 0.880 123 I CB 0.417 38.409 38.000 -0.013 0.000 2.051 123 I HN 0.179 nan 8.210 nan 0.000 0.561 124 G N 0.870 109.605 108.800 -0.107 0.000 3.410 124 G HA2 0.258 4.213 3.960 -0.009 0.000 0.189 124 G HA3 0.258 4.213 3.960 -0.009 0.000 0.189 124 G C 0.275 175.088 174.900 -0.146 0.000 1.404 124 G CA 0.175 45.193 45.100 -0.137 0.000 0.898 124 G HN 0.267 nan 8.290 nan 0.000 0.650 125 L N -1.194 119.910 121.223 -0.197 0.000 2.262 125 L HA 0.449 4.784 4.340 -0.009 0.000 0.197 125 L C -0.256 176.472 176.870 -0.237 0.000 1.073 125 L CA 1.628 56.349 54.840 -0.199 0.000 0.800 125 L CB 0.331 42.251 42.059 -0.232 0.000 0.987 125 L HN 0.411 nan 8.230 nan 0.000 0.470 126 D N 0.708 120.922 120.400 -0.310 0.000 2.319 126 D HA 0.277 4.911 4.640 -0.009 0.000 0.237 126 D C -2.803 173.252 176.300 -0.410 0.000 1.353 126 D CA -1.560 52.233 54.000 -0.344 0.000 0.992 126 D CB 1.121 41.731 40.800 -0.317 0.000 1.368 126 D HN 0.135 nan 8.370 nan 0.000 0.564 127 P HA 0.539 nan 4.420 nan 0.000 0.275 127 P C 0.482 177.595 177.300 -0.312 0.000 1.227 127 P CA 0.257 63.048 63.100 -0.515 0.000 0.781 127 P CB 1.928 33.276 31.700 -0.587 0.000 0.906 128 G N 1.470 110.115 108.800 -0.258 0.000 1.876 128 G HA2 -0.164 3.791 3.960 -0.009 0.000 0.059 128 G HA3 -0.164 3.791 3.960 -0.009 0.000 0.059 128 G C 0.931 175.838 174.900 0.012 0.000 0.755 128 G CA 0.013 45.082 45.100 -0.051 0.000 1.092 128 G HN 0.389 nan 8.290 nan 0.000 0.322 129 I N 3.025 123.597 120.570 0.003 0.000 2.248 129 I HA -0.153 4.012 4.170 -0.009 0.000 0.248 129 I C 2.763 178.999 176.117 0.199 0.000 1.107 129 I CA 2.297 63.666 61.300 0.115 0.000 1.373 129 I CB -0.399 37.641 38.000 0.066 0.000 1.055 129 I HN 0.619 nan 8.210 nan 0.000 0.418 130 D N 0.311 120.752 120.400 0.068 0.000 2.123 130 D HA -0.273 4.362 4.640 -0.009 0.000 0.196 130 D C 1.915 178.404 176.300 0.315 0.000 0.992 130 D CA 1.768 55.889 54.000 0.201 0.000 0.833 130 D CB -0.808 39.968 40.800 -0.039 0.000 0.954 130 D HN 0.397 nan 8.370 nan 0.000 0.455 131 H N 0.916 120.131 119.070 0.242 0.000 2.321 131 H HA 0.004 4.555 4.556 -0.008 0.000 0.300 131 H C 2.579 177.923 175.328 0.026 0.000 1.087 131 H CA 0.969 57.139 56.048 0.204 0.000 1.319 131 H CB -0.542 29.351 29.762 0.218 0.000 1.379 131 H HN 0.219 nan 8.280 nan 0.000 0.501 132 L N -0.463 120.863 121.223 0.172 0.000 2.013 132 L HA -0.252 4.082 4.340 -0.009 0.000 0.212 132 L C 2.341 179.078 176.870 -0.221 0.000 1.073 132 L CA 1.641 56.462 54.840 -0.031 0.000 0.753 132 L CB -0.693 41.350 42.059 -0.026 0.000 0.890 132 L HN 0.211 nan 8.230 nan 0.000 0.432 133 Y N -0.713 119.601 120.300 0.024 0.000 2.519 133 Y HA 0.030 4.575 4.550 -0.008 0.000 0.287 133 Y C 2.451 178.208 175.900 -0.239 0.000 1.128 133 Y CA 0.586 58.662 58.100 -0.039 0.000 1.282 133 Y CB -0.326 38.201 38.460 0.111 0.000 1.027 133 Y HN 0.099 nan 8.280 nan 0.000 0.551 134 A N 0.312 122.957 122.820 -0.293 0.000 1.854 134 A HA -0.121 4.194 4.320 -0.009 0.000 0.214 134 A C 2.130 179.503 177.584 -0.352 0.000 1.192 134 A CA 1.494 53.337 52.037 -0.323 0.000 0.611 134 A CB -0.885 17.904 19.000 -0.352 0.000 0.832 134 A HN 0.414 nan 8.150 nan 0.000 0.442 135 I N -0.304 119.993 120.570 -0.456 0.000 2.286 135 I HA -0.262 3.903 4.170 -0.009 0.000 0.248 135 I C 2.518 178.471 176.117 -0.273 0.000 1.115 135 I CA 1.767 62.835 61.300 -0.386 0.000 1.392 135 I CB -0.248 37.587 38.000 -0.276 0.000 1.065 135 I HN 0.420 nan 8.210 nan 0.000 0.418 136 K N 0.814 121.059 120.400 -0.259 0.000 2.009 136 K HA -0.202 4.113 4.320 -0.009 0.000 0.210 136 K C 2.069 178.530 176.600 -0.232 0.000 1.049 136 K CA 2.188 58.334 56.287 -0.236 0.000 0.929 136 K CB -0.144 32.184 32.500 -0.287 0.000 0.714 136 K HN 0.183 nan 8.250 nan 0.000 0.440 137 T N 1.462 115.849 114.554 -0.279 0.000 2.777 137 T HA -0.054 4.290 4.350 -0.009 0.000 0.266 137 T C 1.858 176.279 174.700 -0.465 0.000 1.040 137 T CA 1.381 63.215 62.100 -0.443 0.000 1.141 137 T CB -0.127 68.211 68.868 -0.882 0.000 0.868 137 T HN 0.198 nan 8.240 nan 0.000 0.444 138 I N 1.034 121.359 120.570 -0.407 0.000 2.208 138 I HA -0.171 3.994 4.170 -0.009 0.000 0.245 138 I C 2.597 178.438 176.117 -0.459 0.000 1.097 138 I CA 1.444 62.486 61.300 -0.429 0.000 1.363 138 I CB -0.365 37.417 38.000 -0.363 0.000 1.051 138 I HN 0.337 nan 8.210 nan 0.000 0.413 139 E N 0.386 120.419 120.200 -0.278 0.000 2.152 139 E HA -0.201 4.144 4.350 -0.009 0.000 0.192 139 E C 2.013 178.546 176.600 -0.112 0.000 0.983 139 E CA 0.805 57.117 56.400 -0.146 0.000 0.818 139 E CB -0.011 29.630 29.700 -0.099 0.000 0.758 139 E HN 0.524 nan 8.360 nan 0.000 0.467 140 E N 0.413 120.519 120.200 -0.156 0.000 2.047 140 E HA -0.149 4.195 4.350 -0.009 0.000 0.191 140 E C 2.215 178.757 176.600 -0.097 0.000 0.987 140 E CA 0.982 57.312 56.400 -0.117 0.000 0.799 140 E CB 0.129 29.746 29.700 -0.138 0.000 0.752 140 E HN 0.029 nan 8.360 nan 0.000 0.449 141 V N 0.823 120.643 119.914 -0.156 0.000 2.295 141 V HA -0.297 3.818 4.120 -0.009 0.000 0.246 141 V C 1.940 178.047 176.094 0.023 0.000 1.049 141 V CA 2.108 64.348 62.300 -0.099 0.000 1.024 141 V CB -0.676 31.051 31.823 -0.161 0.000 0.648 141 V HN 0.379 nan 8.190 nan 0.000 0.447 142 H N -0.239 118.802 119.070 -0.048 0.000 2.387 142 H HA -0.130 4.421 4.556 -0.009 0.000 0.299 142 H C 2.293 177.602 175.328 -0.031 0.000 1.099 142 H CA 1.037 57.065 56.048 -0.033 0.000 1.315 142 H CB -0.065 29.677 29.762 -0.034 0.000 1.380 142 H HN 0.480 nan 8.280 nan 0.000 0.513 143 A N 0.874 123.747 122.820 0.089 0.000 2.019 143 A HA -0.023 4.292 4.320 -0.009 0.000 0.219 143 A C 2.232 179.828 177.584 0.020 0.000 1.164 143 A CA 1.274 53.331 52.037 0.033 0.000 0.644 143 A CB -0.369 18.633 19.000 0.004 0.000 0.805 143 A HN 0.447 nan 8.150 nan 0.000 0.449 144 A N -1.719 121.114 122.820 0.021 0.000 2.379 144 A HA 0.455 4.769 4.320 -0.009 0.000 0.236 144 A C 1.578 179.175 177.584 0.023 0.000 1.272 144 A CA 0.926 52.971 52.037 0.013 0.000 0.886 144 A CB -0.957 18.044 19.000 0.002 0.000 0.962 144 A HN 1.800 nan 8.150 nan 0.000 0.504 145 G N -1.219 107.602 108.800 0.035 0.000 2.153 145 G HA2 -0.072 3.883 3.960 -0.009 0.000 0.252 145 G HA3 -0.072 3.883 3.960 -0.009 0.000 0.252 145 G C 0.674 175.602 174.900 0.047 0.000 0.994 145 G CA 0.410 45.529 45.100 0.030 0.000 0.698 145 G HN 1.342 nan 8.290 nan 0.000 0.521 146 G N -0.938 107.907 108.800 0.076 0.000 2.528 146 G HA2 0.594 4.549 3.960 -0.009 0.000 0.289 146 G HA3 0.594 4.549 3.960 -0.009 0.000 0.289 146 G C -0.280 174.710 174.900 0.150 0.000 1.192 146 G CA -0.562 44.590 45.100 0.086 0.000 0.921 146 G HN 0.222 nan 8.290 nan 0.000 0.512 147 K N 0.612 121.087 120.400 0.126 0.000 2.345 147 K HA 0.325 4.639 4.320 -0.009 0.000 0.255 147 K C -0.730 175.964 176.600 0.156 0.000 0.934 147 K CA -0.804 55.574 56.287 0.153 0.000 0.801 147 K CB 2.383 34.942 32.500 0.098 0.000 1.137 147 K HN 0.192 nan 8.250 nan 0.000 0.424 148 I N 4.525 125.214 120.570 0.199 0.000 2.269 148 I HA 0.091 4.256 4.170 -0.009 0.000 0.293 148 I C 1.331 177.560 176.117 0.187 0.000 1.106 148 I CA -0.107 61.311 61.300 0.197 0.000 1.248 148 I CB 0.453 38.573 38.000 0.199 0.000 1.444 148 I HN 0.339 nan 8.210 nan 0.000 0.497 149 K N 3.234 123.734 120.400 0.167 0.000 2.243 149 K HA 0.102 4.416 4.320 -0.009 0.000 0.201 149 K C 0.353 177.047 176.600 0.157 0.000 1.051 149 K CA 0.690 57.061 56.287 0.139 0.000 0.970 149 K CB 0.357 32.926 32.500 0.114 0.000 0.755 149 K HN 0.431 nan 8.250 nan 0.000 0.465 150 T N 0.695 115.363 114.554 0.190 0.000 2.971 150 T HA 0.399 4.744 4.350 -0.009 0.000 0.304 150 T C -1.685 173.156 174.700 0.236 0.000 1.038 150 T CA -0.586 61.627 62.100 0.189 0.000 1.007 150 T CB 1.266 70.215 68.868 0.135 0.000 1.055 150 T HN 0.006 nan 8.240 nan 0.000 0.451 151 F N 4.493 124.488 119.950 0.075 0.000 2.536 151 F HA 0.758 5.280 4.527 -0.008 0.000 0.322 151 F C -1.904 173.870 175.800 -0.044 0.000 1.144 151 F CA -1.012 56.983 58.000 -0.008 0.000 0.924 151 F CB 0.744 39.797 39.000 0.090 0.000 1.181 151 F HN 0.393 nan 8.300 nan 0.000 0.438 152 L N 4.708 125.342 121.223 -0.982 0.000 2.370 152 L HA 0.663 4.997 4.340 -0.009 0.000 0.266 152 L C -0.643 175.597 176.870 -1.049 0.000 1.002 152 L CA -1.004 53.399 54.840 -0.728 0.000 0.818 152 L CB 2.207 44.174 42.059 -0.152 0.000 1.325 152 L HN 0.598 nan 8.230 nan 0.000 0.418 153 S N 1.394 116.583 115.700 -0.852 0.000 2.737 153 S HA 0.593 5.058 4.470 -0.009 0.000 0.269 153 S C -1.637 172.490 174.600 -0.788 0.000 1.150 153 S CA -0.327 57.478 58.200 -0.658 0.000 1.077 153 S CB 0.413 63.405 63.200 -0.346 0.000 1.075 153 S HN 0.388 nan 8.310 nan 0.000 0.476 154 Y N 2.111 122.065 120.300 -0.576 0.000 2.409 154 Y HA 0.718 5.264 4.550 -0.007 0.000 0.343 154 Y C 0.257 175.805 175.900 -0.588 0.000 0.973 154 Y CA -0.701 57.018 58.100 -0.635 0.000 1.064 154 Y CB 1.846 39.773 38.460 -0.888 0.000 1.207 154 Y HN 0.714 nan 8.280 nan 0.000 0.452 155 C N 2.116 121.160 119.300 -0.427 0.000 2.880 155 C HA 0.947 5.402 4.460 -0.009 0.000 0.320 155 C C -0.383 174.349 174.990 -0.431 0.000 1.176 155 C CA -0.233 58.526 59.018 -0.432 0.000 1.390 155 C CB 0.675 28.186 27.740 -0.381 0.000 1.846 155 C HN 1.047 nan 8.230 nan 0.000 0.478 156 G N 2.292 110.820 108.800 -0.453 0.000 2.701 156 G HA2 0.641 4.596 3.960 -0.009 0.000 0.300 156 G HA3 0.641 4.596 3.960 -0.009 0.000 0.300 156 G C -0.616 174.096 174.900 -0.314 0.000 1.410 156 G CA -0.056 44.804 45.100 -0.400 0.000 1.014 156 G HN 1.383 nan 8.290 nan 0.000 0.509 157 G N 0.738 109.437 108.800 -0.170 0.000 2.468 157 G HA2 0.611 4.566 3.960 -0.009 0.000 0.320 157 G HA3 0.611 4.566 3.960 -0.009 0.000 0.320 157 G C -0.410 174.433 174.900 -0.094 0.000 1.137 157 G CA -0.294 44.746 45.100 -0.099 0.000 0.984 157 G HN 0.591 nan 8.290 nan 0.000 0.462 158 L N 2.701 123.812 121.223 -0.187 0.000 2.322 158 L HA 0.643 4.978 4.340 -0.009 0.000 0.252 158 L C -2.243 174.609 176.870 -0.029 0.000 1.055 158 L CA -2.567 52.118 54.840 -0.259 0.000 0.849 158 L CB 3.097 44.838 42.059 -0.531 0.000 1.446 158 L HN 0.244 nan 8.230 nan 0.000 0.416 159 P HA 0.189 nan 4.420 nan 0.000 0.276 159 P C -0.981 176.532 177.300 0.356 0.000 1.244 159 P CA -0.363 62.952 63.100 0.358 0.000 0.801 159 P CB 1.012 32.816 31.700 0.172 0.000 1.006 160 A N 3.422 126.455 122.820 0.354 0.000 2.466 160 A HA 0.201 4.515 4.320 -0.009 0.000 0.238 160 A C -1.277 176.512 177.584 0.341 0.000 1.074 160 A CA -0.806 51.469 52.037 0.396 0.000 0.774 160 A CB -1.329 17.965 19.000 0.490 0.000 1.015 160 A HN 0.390 nan 8.150 nan 0.000 0.498 161 P HA -0.244 nan 4.420 nan 0.000 0.216 161 P C 1.296 178.622 177.300 0.043 0.000 1.157 161 P CA 1.817 64.954 63.100 0.063 0.000 0.880 161 P CB 0.059 31.797 31.700 0.064 0.000 0.791 162 E N -0.637 119.619 120.200 0.093 0.000 2.409 162 E HA -0.066 4.278 4.350 -0.009 0.000 0.198 162 E C 0.855 177.498 176.600 0.071 0.000 1.024 162 E CA 1.208 57.641 56.400 0.054 0.000 0.861 162 E CB -0.889 28.838 29.700 0.046 0.000 0.788 162 E HN 0.185 nan 8.360 nan 0.000 0.521 163 S N 0.564 116.339 115.700 0.125 0.000 2.554 163 S HA 0.044 4.508 4.470 -0.009 0.000 0.226 163 S C 1.191 175.841 174.600 0.084 0.000 0.980 163 S CA 0.221 58.506 58.200 0.140 0.000 0.939 163 S CB 0.454 63.816 63.200 0.270 0.000 0.832 163 S HN 0.399 nan 8.310 nan 0.000 0.486 164 S N 0.644 116.378 115.700 0.058 0.000 2.634 164 S HA 0.110 4.574 4.470 -0.009 0.000 0.221 164 S C 0.117 174.688 174.600 -0.049 0.000 0.952 164 S CA -0.308 57.907 58.200 0.025 0.000 0.930 164 S CB -0.257 62.977 63.200 0.057 0.000 0.780 164 S HN 0.196 nan 8.310 nan 0.000 0.498 165 D N 3.720 124.083 120.400 -0.062 0.000 2.600 165 D HA 0.242 4.877 4.640 -0.009 0.000 0.226 165 D C -0.173 176.024 176.300 -0.171 0.000 1.119 165 D CA -0.094 53.846 54.000 -0.100 0.000 1.051 165 D CB -0.675 40.083 40.800 -0.069 0.000 1.106 165 D HN 0.687 nan 8.370 nan 0.000 0.491 166 N N -0.137 118.415 118.700 -0.247 0.000 2.610 166 N HA 0.404 5.139 4.740 -0.009 0.000 0.264 166 N C -2.442 172.768 175.510 -0.499 0.000 1.348 166 N CA -1.601 51.151 53.050 -0.496 0.000 0.819 166 N CB 0.963 39.168 38.487 -0.470 0.000 1.521 166 N HN -0.264 nan 8.380 nan 0.000 0.497 167 P HA -0.074 nan 4.420 nan 0.000 0.218 167 P C 0.693 177.851 177.300 -0.237 0.000 1.146 167 P CA 1.246 64.112 63.100 -0.390 0.000 0.820 167 P CB 0.265 31.750 31.700 -0.357 0.000 0.778 168 L N -3.391 117.636 121.223 -0.326 0.000 2.616 168 L HA 0.278 4.613 4.340 -0.009 0.000 0.229 168 L C 1.334 178.268 176.870 0.106 0.000 1.110 168 L CA 0.404 55.107 54.840 -0.228 0.000 0.884 168 L CB -0.582 41.285 42.059 -0.321 0.000 1.115 168 L HN 0.063 nan 8.230 nan 0.000 0.481 169 G N 0.333 109.154 108.800 0.035 0.000 2.258 169 G HA2 -0.354 3.601 3.960 -0.009 0.000 0.274 169 G HA3 -0.354 3.601 3.960 -0.009 0.000 0.274 169 G C -0.246 174.769 174.900 0.191 0.000 1.021 169 G CA 0.461 45.651 45.100 0.151 0.000 0.798 169 G HN 0.374 nan 8.290 nan 0.000 0.507 170 Y N -0.741 119.497 120.300 -0.105 0.000 2.479 170 Y HA 0.607 5.152 4.550 -0.010 0.000 0.338 170 Y C -0.409 175.237 175.900 -0.423 0.000 1.055 170 Y CA -1.124 56.833 58.100 -0.238 0.000 1.023 170 Y CB 1.557 39.899 38.460 -0.197 0.000 1.287 170 Y HN 0.099 nan 8.280 nan 0.000 0.447 171 K N 5.054 124.820 120.400 -1.057 0.000 2.464 171 K HA 0.413 4.728 4.320 -0.009 0.000 0.253 171 K C -1.708 174.266 176.600 -1.044 0.000 0.933 171 K CA -0.847 54.795 56.287 -1.075 0.000 0.801 171 K CB 2.134 33.721 32.500 -1.521 0.000 1.271 171 K HN 0.472 nan 8.250 nan 0.000 0.430 172 F N 1.501 121.244 119.950 -0.345 0.000 2.504 172 F HA -0.015 4.508 4.527 -0.007 0.000 0.369 172 F C 1.532 177.188 175.800 -0.240 0.000 1.082 172 F CA 0.302 58.139 58.000 -0.271 0.000 1.216 172 F CB 0.811 39.723 39.000 -0.147 0.000 1.108 172 F HN 0.610 nan 8.300 nan 0.000 0.554 173 S N 2.767 118.337 115.700 -0.216 0.000 2.632 173 S HA 0.181 4.646 4.470 -0.009 0.000 0.237 173 S C -0.578 173.702 174.600 -0.534 0.000 1.037 173 S CA -0.518 57.535 58.200 -0.245 0.000 1.009 173 S CB 0.198 63.436 63.200 0.064 0.000 0.974 173 S HN 0.746 nan 8.310 nan 0.000 0.544 174 W N -0.488 120.307 121.300 -0.841 0.000 3.066 174 W HA 0.622 5.276 4.660 -0.010 0.000 0.330 174 W C -0.640 175.798 176.519 -0.135 0.000 1.253 174 W CA -1.050 56.034 57.345 -0.434 0.000 1.187 174 W CB 0.585 29.999 29.460 -0.077 0.000 1.434 174 W HN -0.041 nan 8.180 nan 0.000 0.572 175 S N 2.148 118.005 115.700 0.262 0.000 4.531 175 S HA -0.142 4.322 4.470 -0.009 0.000 0.544 175 S C 1.214 175.614 174.600 -0.332 0.000 0.972 175 S CA 1.324 59.578 58.200 0.091 0.000 1.138 175 S CB 0.135 63.486 63.200 0.252 0.000 1.052 175 S HN 0.485 nan 8.310 nan 0.000 0.472 176 S N 5.012 120.495 115.700 -0.363 0.000 2.359 176 S HA -0.214 4.251 4.470 -0.009 0.000 0.224 176 S C 1.905 176.299 174.600 -0.344 0.000 1.035 176 S CA 1.515 59.272 58.200 -0.738 0.000 1.018 176 S CB -0.322 62.234 63.200 -1.074 0.000 0.876 176 S HN 0.918 nan 8.310 nan 0.000 0.448 177 R N 1.299 121.674 120.500 -0.210 0.000 2.115 177 R HA -0.028 4.306 4.340 -0.009 0.000 0.230 177 R C 2.318 178.582 176.300 -0.059 0.000 1.111 177 R CA 1.459 57.497 56.100 -0.102 0.000 0.976 177 R CB -0.806 29.448 30.300 -0.077 0.000 0.870 177 R HN 0.391 nan 8.270 nan 0.000 0.445 178 G N 0.696 109.460 108.800 -0.060 0.000 2.422 178 G HA2 -0.188 3.767 3.960 -0.009 0.000 0.218 178 G HA3 -0.188 3.767 3.960 -0.009 0.000 0.218 178 G C 1.405 176.329 174.900 0.039 0.000 1.146 178 G CA 0.822 45.988 45.100 0.110 0.000 0.769 178 G HN 0.201 nan 8.290 nan 0.000 0.547 179 V N 1.030 120.738 119.914 -0.343 0.000 2.295 179 V HA -0.146 3.969 4.120 -0.009 0.000 0.246 179 V C 2.914 179.026 176.094 0.030 0.000 1.049 179 V CA 1.545 63.707 62.300 -0.229 0.000 1.024 179 V CB -0.428 31.264 31.823 -0.218 0.000 0.648 179 V HN 0.358 nan 8.190 nan 0.000 0.447 180 L N -0.872 120.370 121.223 0.031 0.000 2.056 180 L HA -0.157 4.178 4.340 -0.009 0.000 0.207 180 L C 2.433 179.353 176.870 0.084 0.000 1.078 180 L CA 1.366 56.243 54.840 0.061 0.000 0.749 180 L CB -0.611 41.480 42.059 0.054 0.000 0.901 180 L HN 0.296 nan 8.230 nan 0.000 0.433 181 L N 0.044 121.327 121.223 0.101 0.000 2.042 181 L HA -0.212 4.123 4.340 -0.009 0.000 0.210 181 L C 2.857 179.833 176.870 0.177 0.000 1.076 181 L CA 1.266 56.188 54.840 0.136 0.000 0.749 181 L CB -0.737 41.425 42.059 0.172 0.000 0.893 181 L HN 0.258 nan 8.230 nan 0.000 0.432 182 A N -0.223 122.738 122.820 0.235 0.000 2.070 182 A HA -0.105 4.210 4.320 -0.009 0.000 0.220 182 A C 2.157 179.852 177.584 0.185 0.000 1.159 182 A CA 1.093 53.280 52.037 0.251 0.000 0.656 182 A CB -0.573 18.649 19.000 0.371 0.000 0.800 182 A HN 0.410 nan 8.150 nan 0.000 0.453 183 L N -1.361 119.944 121.223 0.136 0.000 2.465 183 L HA -0.048 4.287 4.340 -0.009 0.000 0.224 183 L C 2.030 178.903 176.870 0.005 0.000 1.145 183 L CA 0.686 55.559 54.840 0.056 0.000 0.834 183 L CB -0.160 41.922 42.059 0.037 0.000 0.944 183 L HN 0.365 nan 8.230 nan 0.000 0.451 184 R N -1.183 119.342 120.500 0.042 0.000 2.397 184 R HA 0.140 4.474 4.340 -0.009 0.000 0.241 184 R C 0.087 176.405 176.300 0.031 0.000 0.914 184 R CA -0.183 55.932 56.100 0.025 0.000 1.071 184 R CB -0.142 30.180 30.300 0.036 0.000 1.116 184 R HN 0.300 nan 8.270 nan 0.000 0.524 185 N N 1.673 120.403 118.700 0.049 0.000 2.475 185 N HA 0.190 4.924 4.740 -0.009 0.000 0.267 185 N C -0.341 175.187 175.510 0.030 0.000 1.169 185 N CA -0.351 52.724 53.050 0.041 0.000 0.947 185 N CB 0.943 39.459 38.487 0.048 0.000 1.061 185 N HN 0.195 nan 8.380 nan 0.000 0.466 186 A N 1.958 124.788 122.820 0.017 0.000 2.406 186 A HA 0.545 4.860 4.320 -0.009 0.000 0.243 186 A C 0.102 177.705 177.584 0.032 0.000 1.082 186 A CA -0.190 51.858 52.037 0.018 0.000 0.786 186 A CB 0.330 19.331 19.000 0.002 0.000 1.029 186 A HN 0.687 nan 8.150 nan 0.000 0.495 187 A N 0.360 123.215 122.820 0.058 0.000 2.423 187 A HA 0.825 5.140 4.320 -0.009 0.000 0.304 187 A C -0.192 177.441 177.584 0.082 0.000 1.104 187 A CA -0.043 52.056 52.037 0.102 0.000 0.757 187 A CB 1.600 20.713 19.000 0.189 0.000 1.313 187 A HN 1.734 nan 8.150 nan 0.000 0.423 188 S N -0.219 115.541 115.700 0.101 0.000 2.533 188 S HA 0.848 5.313 4.470 -0.009 0.000 0.271 188 S C -1.312 173.334 174.600 0.076 0.000 1.143 188 S CA -0.472 57.696 58.200 -0.052 0.000 0.891 188 S CB 0.679 63.818 63.200 -0.103 0.000 1.105 188 S HN 1.652 nan 8.310 nan 0.000 0.468 189 F N 0.948 120.849 119.950 -0.082 0.000 2.741 189 F HA 0.648 5.170 4.527 -0.008 0.000 0.313 189 F C -2.151 173.589 175.800 -0.100 0.000 1.153 189 F CA -1.408 56.570 58.000 -0.036 0.000 0.931 189 F CB 0.529 39.542 39.000 0.021 0.000 1.335 189 F HN 0.452 nan 8.300 nan 0.000 0.460 190 Y N 1.523 122.004 120.300 0.302 0.000 2.326 190 Y HA 0.542 5.087 4.550 -0.009 0.000 0.337 190 Y C -0.049 176.034 175.900 0.305 0.000 1.023 190 Y CA -0.276 57.942 58.100 0.198 0.000 1.143 190 Y CB 1.598 40.156 38.460 0.163 0.000 1.183 190 Y HN 0.589 nan 8.280 nan 0.000 0.485 191 K N 3.420 124.027 120.400 0.346 0.000 2.541 191 K HA 0.203 4.518 4.320 -0.009 0.000 0.250 191 K C -1.187 175.542 176.600 0.215 0.000 0.950 191 K CA -0.522 55.952 56.287 0.312 0.000 0.805 191 K CB 0.932 33.643 32.500 0.352 0.000 1.166 191 K HN 0.730 nan 8.250 nan 0.000 0.430 192 D N 3.430 123.945 120.400 0.190 0.000 2.708 192 D HA -0.198 4.437 4.640 -0.009 0.000 0.236 192 D C 0.651 177.038 176.300 0.145 0.000 1.146 192 D CA 1.780 55.865 54.000 0.143 0.000 0.662 192 D CB -1.142 39.726 40.800 0.113 0.000 1.059 192 D HN 1.120 nan 8.370 nan 0.000 0.428 193 G N -0.214 108.700 108.800 0.189 0.000 2.184 193 G HA2 -0.359 3.596 3.960 -0.009 0.000 0.264 193 G HA3 -0.359 3.596 3.960 -0.009 0.000 0.264 193 G C 0.236 175.302 174.900 0.276 0.000 0.975 193 G CA 1.078 46.295 45.100 0.194 0.000 0.642 193 G HN 0.749 nan 8.290 nan 0.000 0.536 194 K N -0.421 120.124 120.400 0.241 0.000 2.385 194 K HA 0.772 5.087 4.320 -0.009 0.000 0.248 194 K C -0.326 176.231 176.600 -0.072 0.000 0.955 194 K CA -1.124 55.238 56.287 0.125 0.000 0.816 194 K CB 2.752 35.281 32.500 0.048 0.000 1.250 194 K HN 0.111 nan 8.250 nan 0.000 0.434 195 V N 2.032 121.784 119.914 -0.271 0.000 2.521 195 V HA 0.109 4.223 4.120 -0.009 0.000 0.286 195 V C -0.246 175.612 176.094 -0.392 0.000 1.034 195 V CA 0.198 62.201 62.300 -0.496 0.000 1.045 195 V CB 0.864 32.420 31.823 -0.446 0.000 0.974 195 V HN 0.827 nan 8.190 nan 0.000 0.480 196 T N 5.477 119.674 114.554 -0.595 0.000 2.807 196 T HA 0.443 4.788 4.350 -0.009 0.000 0.279 196 T C -0.334 173.958 174.700 -0.681 0.000 0.993 196 T CA -0.592 61.126 62.100 -0.637 0.000 0.970 196 T CB 0.912 69.259 68.868 -0.869 0.000 0.950 196 T HN 0.749 nan 8.240 nan 0.000 0.441 197 N N 0.785 119.266 118.700 -0.365 0.000 2.370 197 N HA 0.705 5.440 4.740 -0.009 0.000 0.303 197 N C -1.385 174.060 175.510 -0.108 0.000 1.103 197 N CA -0.805 52.110 53.050 -0.225 0.000 0.848 197 N CB 2.046 40.445 38.487 -0.147 0.000 1.235 197 N HN 0.245 nan 8.380 nan 0.000 0.496 198 V N 1.274 121.172 119.914 -0.026 0.000 2.482 198 V HA 0.579 4.694 4.120 -0.009 0.000 0.295 198 V C -0.189 175.917 176.094 0.019 0.000 1.026 198 V CA -0.912 61.409 62.300 0.036 0.000 0.856 198 V CB 1.310 33.210 31.823 0.129 0.000 1.001 198 V HN 0.842 nan 8.190 nan 0.000 0.424 199 A N 3.490 126.313 122.820 0.005 0.000 2.425 199 A HA 0.579 4.893 4.320 -0.009 0.000 0.249 199 A C 1.594 179.179 177.584 0.002 0.000 1.084 199 A CA 0.503 52.539 52.037 -0.001 0.000 0.781 199 A CB 0.499 19.495 19.000 -0.006 0.000 1.019 199 A HN 1.220 nan 8.150 nan 0.000 0.490 200 G N 2.184 110.984 108.800 0.001 0.000 2.599 200 G HA2 -0.222 3.733 3.960 -0.009 0.000 0.219 200 G HA3 -0.222 3.733 3.960 -0.009 0.000 0.219 200 G C -0.643 174.248 174.900 -0.014 0.000 1.193 200 G CA 1.605 46.704 45.100 -0.002 0.000 0.778 200 G HN 0.631 nan 8.290 nan 0.000 0.589 201 P HA 0.028 nan 4.420 nan 0.000 0.226 201 P C 0.946 178.230 177.300 -0.027 0.000 1.146 201 P CA 0.998 64.087 63.100 -0.017 0.000 0.773 201 P CB 0.118 31.812 31.700 -0.010 0.000 0.772 202 E N -1.812 118.375 120.200 -0.022 0.000 2.558 202 E HA 0.089 4.434 4.350 -0.009 0.000 0.205 202 E C 1.159 177.745 176.600 -0.024 0.000 1.006 202 E CA -0.298 56.090 56.400 -0.021 0.000 0.961 202 E CB -0.196 29.501 29.700 -0.005 0.000 1.044 202 E HN 0.096 nan 8.360 nan 0.000 0.465 203 L N 0.735 121.929 121.223 -0.050 0.000 1.994 203 L HA -0.166 4.169 4.340 -0.009 0.000 0.208 203 L C 1.970 178.754 176.870 -0.142 0.000 1.071 203 L CA 1.771 56.563 54.840 -0.081 0.000 0.745 203 L CB -0.151 41.827 42.059 -0.134 0.000 0.892 203 L HN 0.186 nan 8.230 nan 0.000 0.431 204 M N -0.539 118.946 119.600 -0.192 0.000 2.202 204 M HA -0.147 4.328 4.480 -0.009 0.000 0.262 204 M C 2.303 178.571 176.300 -0.054 0.000 1.063 204 M CA 1.639 56.832 55.300 -0.179 0.000 1.097 204 M CB -1.798 30.706 32.600 -0.160 0.000 1.382 204 M HN 0.457 nan 8.290 nan 0.000 0.413 205 A N 0.113 122.912 122.820 -0.034 0.000 2.121 205 A HA -0.082 4.233 4.320 -0.009 0.000 0.218 205 A C 2.170 179.779 177.584 0.042 0.000 1.154 205 A CA 1.854 53.892 52.037 0.001 0.000 0.679 205 A CB -0.963 18.034 19.000 -0.005 0.000 0.795 205 A HN 0.621 nan 8.150 nan 0.000 0.458 206 T N -2.638 111.952 114.554 0.061 0.000 3.081 206 T HA 0.459 4.804 4.350 -0.009 0.000 0.255 206 T C 0.884 175.665 174.700 0.136 0.000 1.113 206 T CA 0.445 62.609 62.100 0.106 0.000 1.082 206 T CB -0.545 68.406 68.868 0.138 0.000 0.939 206 T HN 0.652 nan 8.240 nan 0.000 0.506 207 A N 2.125 125.038 122.820 0.157 0.000 2.567 207 A HA 0.463 4.778 4.320 -0.009 0.000 0.240 207 A C 0.280 177.955 177.584 0.153 0.000 1.053 207 A CA 0.077 52.242 52.037 0.214 0.000 0.755 207 A CB 0.105 19.260 19.000 0.258 0.000 0.978 207 A HN 0.381 nan 8.150 nan 0.000 0.507 208 K N 2.209 122.695 120.400 0.143 0.000 2.508 208 K HA 0.485 4.800 4.320 -0.009 0.000 0.260 208 K C -3.129 173.548 176.600 0.127 0.000 0.949 208 K CA -2.106 54.251 56.287 0.116 0.000 0.834 208 K CB 1.558 34.115 32.500 0.095 0.000 1.365 208 K HN 0.272 nan 8.250 nan 0.000 0.437 209 P HA -0.002 nan 4.420 nan 0.000 0.265 209 P C -1.131 176.254 177.300 0.143 0.000 1.193 209 P CA 0.260 63.443 63.100 0.138 0.000 0.765 209 P CB 0.132 31.895 31.700 0.106 0.000 0.823 210 Y N 4.213 124.528 120.300 0.024 0.000 2.363 210 Y HA 0.445 4.990 4.550 -0.008 0.000 0.325 210 Y C -1.008 174.918 175.900 0.044 0.000 0.984 210 Y CA -1.266 56.785 58.100 -0.082 0.000 1.248 210 Y CB 0.402 38.666 38.460 -0.327 0.000 1.116 210 Y HN 0.197 nan 8.280 nan 0.000 0.470 211 F N 7.270 126.965 119.950 -0.424 0.000 2.456 211 F HA 0.390 4.911 4.527 -0.010 0.000 0.358 211 F C -0.118 175.509 175.800 -0.288 0.000 1.095 211 F CA 0.250 58.108 58.000 -0.236 0.000 1.216 211 F CB 0.525 39.410 39.000 -0.192 0.000 1.125 211 F HN 0.593 nan 8.300 nan 0.000 0.549 212 I N 3.769 123.819 120.570 -0.866 0.000 3.685 212 I HA 0.116 4.281 4.170 -0.009 0.000 0.258 212 I C -0.905 174.620 176.117 -0.986 0.000 1.135 212 I CA -0.458 60.385 61.300 -0.760 0.000 1.436 212 I CB 0.442 38.149 38.000 -0.489 0.000 1.670 212 I HN 0.324 nan 8.210 nan 0.000 0.424 213 Y N 0.602 120.551 120.300 -0.586 0.000 2.499 213 Y HA 0.301 4.845 4.550 -0.010 0.000 0.347 213 Y C -1.897 173.774 175.900 -0.382 0.000 0.987 213 Y CA -2.082 55.776 58.100 -0.402 0.000 1.044 213 Y CB 1.338 39.771 38.460 -0.045 0.000 1.245 213 Y HN -0.149 nan 8.280 nan 0.000 0.461 214 P HA -0.206 nan 4.420 nan 0.000 0.217 214 P C 1.430 178.770 177.300 0.067 0.000 1.151 214 P CA 2.182 65.440 63.100 0.263 0.000 0.849 214 P CB 0.128 31.953 31.700 0.209 0.000 0.787 215 G N -2.450 106.290 108.800 -0.100 0.000 2.484 215 G HA2 -0.070 3.885 3.960 -0.009 0.000 0.218 215 G HA3 -0.070 3.885 3.960 -0.009 0.000 0.218 215 G C 0.288 175.002 174.900 -0.311 0.000 1.130 215 G CA -0.036 44.914 45.100 -0.249 0.000 0.784 215 G HN 0.216 nan 8.290 nan 0.000 0.543 216 F N 0.238 120.083 119.950 -0.176 0.000 2.379 216 F HA 0.546 5.068 4.527 -0.007 0.000 0.332 216 F C 0.605 176.148 175.800 -0.430 0.000 1.096 216 F CA -0.940 56.781 58.000 -0.465 0.000 1.105 216 F CB 1.934 40.383 39.000 -0.918 0.000 1.189 216 F HN -0.002 nan 8.300 nan 0.000 0.515 217 A N 4.856 127.544 122.820 -0.220 0.000 3.056 217 A HA 0.505 4.820 4.320 -0.009 0.000 0.328 217 A C -0.937 176.675 177.584 0.047 0.000 1.233 217 A CA -0.391 51.605 52.037 -0.067 0.000 0.965 217 A CB -0.784 18.185 19.000 -0.052 0.000 1.123 217 A HN 0.679 nan 8.150 nan 0.000 0.502 218 F N 0.797 120.871 119.950 0.207 0.000 2.377 218 F HA 0.546 5.070 4.527 -0.005 0.000 0.328 218 F C 0.614 176.480 175.800 0.110 0.000 1.094 218 F CA -0.729 57.352 58.000 0.136 0.000 1.093 218 F CB 1.936 40.945 39.000 0.016 0.000 1.214 218 F HN 0.319 nan 8.300 nan 0.000 0.518 219 V N -0.154 119.936 119.914 0.294 0.000 2.876 219 V HA 0.988 5.103 4.120 -0.009 0.000 0.312 219 V C -0.898 175.237 176.094 0.068 0.000 1.085 219 V CA -0.928 61.489 62.300 0.194 0.000 0.945 219 V CB 1.254 33.206 31.823 0.217 0.000 1.017 219 V HN 0.978 nan 8.190 nan 0.000 0.428 220 A N 3.060 125.893 122.820 0.022 0.000 2.498 220 A HA 1.034 5.349 4.320 -0.009 0.000 0.298 220 A C -1.284 176.314 177.584 0.024 0.000 1.075 220 A CA -0.719 51.229 52.037 -0.149 0.000 0.714 220 A CB 1.969 20.702 19.000 -0.444 0.000 1.299 220 A HN 1.993 nan 8.150 nan 0.000 0.407 221 Y N -1.560 118.757 120.300 0.028 0.000 2.562 221 Y HA 0.762 5.307 4.550 -0.009 0.000 0.345 221 Y C -3.165 172.720 175.900 -0.025 0.000 1.045 221 Y CA -3.169 54.944 58.100 0.021 0.000 1.028 221 Y CB 0.723 39.208 38.460 0.042 0.000 1.297 221 Y HN 0.405 nan 8.280 nan 0.000 0.463 222 P HA 0.044 nan 4.420 nan 0.000 0.266 222 P C -0.884 176.465 177.300 0.083 0.000 1.195 222 P CA 0.074 63.167 63.100 -0.011 0.000 0.768 222 P CB 0.537 32.273 31.700 0.059 0.000 0.838 223 N N 3.636 122.302 118.700 -0.056 0.000 2.621 223 N HA 0.238 4.972 4.740 -0.009 0.000 0.237 223 N C -0.231 175.263 175.510 -0.027 0.000 0.997 223 N CA -0.331 52.706 53.050 -0.022 0.000 0.918 223 N CB -0.141 38.273 38.487 -0.121 0.000 1.122 223 N HN 0.318 nan 8.380 nan 0.000 0.510 224 R N 0.151 120.655 120.500 0.007 0.000 3.888 224 R HA -0.236 4.099 4.340 -0.009 0.000 0.463 224 R C -0.971 175.332 176.300 0.006 0.000 0.241 224 R CA 0.820 56.897 56.100 -0.037 0.000 1.458 224 R CB -0.924 29.274 30.300 -0.170 0.000 1.053 224 R HN 0.597 nan 8.270 nan 0.000 0.540 225 D N -0.070 120.323 120.400 -0.011 0.000 2.339 225 D HA 0.262 4.897 4.640 -0.009 0.000 0.241 225 D C 0.038 176.417 176.300 0.131 0.000 1.183 225 D CA 0.251 54.275 54.000 0.040 0.000 0.859 225 D CB 1.168 41.969 40.800 0.000 0.000 1.067 225 D HN 0.402 nan 8.370 nan 0.000 0.484 226 S N 1.402 117.205 115.700 0.171 0.000 2.503 226 S HA -0.084 4.381 4.470 -0.009 0.000 0.217 226 S C 2.022 176.841 174.600 0.364 0.000 0.999 226 S CA 0.641 59.000 58.200 0.265 0.000 0.914 226 S CB 0.105 63.415 63.200 0.183 0.000 0.782 226 S HN 0.762 nan 8.310 nan 0.000 0.520 227 T N 1.303 115.998 114.554 0.236 0.000 2.759 227 T HA -0.057 4.288 4.350 -0.009 0.000 0.269 227 T C -0.952 173.914 174.700 0.276 0.000 1.042 227 T CA 1.189 63.464 62.100 0.291 0.000 1.140 227 T CB -1.822 67.045 68.868 -0.002 0.000 0.864 227 T HN 0.265 nan 8.240 nan 0.000 0.455 228 P HA 0.013 nan 4.420 nan 0.000 0.222 228 P C 0.589 177.773 177.300 -0.194 0.000 1.147 228 P CA 0.688 63.749 63.100 -0.065 0.000 0.790 228 P CB -0.347 31.244 31.700 -0.182 0.000 0.780 229 Y N -0.077 120.169 120.300 -0.089 0.000 2.574 229 Y HA -0.102 4.443 4.550 -0.008 0.000 0.294 229 Y C 2.335 178.154 175.900 -0.134 0.000 1.142 229 Y CA 1.014 58.956 58.100 -0.264 0.000 1.314 229 Y CB -0.633 37.571 38.460 -0.427 0.000 0.991 229 Y HN -0.058 nan 8.280 nan 0.000 0.555 230 K N 0.454 120.894 120.400 0.067 0.000 2.057 230 K HA -0.220 4.095 4.320 -0.009 0.000 0.207 230 K C 1.371 177.966 176.600 -0.008 0.000 1.049 230 K CA 1.958 58.247 56.287 0.002 0.000 0.931 230 K CB 0.159 32.606 32.500 -0.088 0.000 0.714 230 K HN 0.207 nan 8.250 nan 0.000 0.440 231 E N -0.397 119.782 120.200 -0.034 0.000 2.127 231 E HA 0.041 4.386 4.350 -0.009 0.000 0.191 231 E C 1.878 178.439 176.600 -0.064 0.000 0.964 231 E CA 0.485 56.859 56.400 -0.043 0.000 0.832 231 E CB 0.018 29.686 29.700 -0.053 0.000 0.790 231 E HN 0.145 nan 8.360 nan 0.000 0.465 232 R N -0.399 120.000 120.500 -0.168 0.000 2.091 232 R HA -0.114 4.221 4.340 -0.009 0.000 0.238 232 R C 0.883 177.197 176.300 0.024 0.000 1.136 232 R CA 1.174 57.144 56.100 -0.216 0.000 0.959 232 R CB -0.018 29.914 30.300 -0.613 0.000 0.856 232 R HN 0.219 nan 8.270 nan 0.000 0.437 233 Y N 0.423 120.691 120.300 -0.053 0.000 2.468 233 Y HA 0.181 4.726 4.550 -0.009 0.000 0.268 233 Y C 0.119 176.001 175.900 -0.030 0.000 1.177 233 Y CA -0.330 57.735 58.100 -0.058 0.000 1.265 233 Y CB -0.075 38.303 38.460 -0.136 0.000 1.103 233 Y HN 0.104 nan 8.280 nan 0.000 0.522 234 Q N 0.698 120.579 119.800 0.134 0.000 2.452 234 Q HA -0.197 4.138 4.340 -0.009 0.000 0.318 234 Q C -0.273 175.837 176.000 0.185 0.000 1.386 234 Q CA 0.768 56.638 55.803 0.113 0.000 0.872 234 Q CB -1.973 26.828 28.738 0.106 0.000 1.151 234 Q HN 0.643 nan 8.270 nan 0.000 0.417 235 I N -3.649 117.005 120.570 0.139 0.000 2.954 235 I HA 0.282 4.447 4.170 -0.009 0.000 0.312 235 I C -1.792 174.358 176.117 0.056 0.000 1.391 235 I CA -2.221 59.173 61.300 0.157 0.000 0.906 235 I CB 0.657 38.745 38.000 0.147 0.000 2.079 235 I HN -0.120 nan 8.210 nan 0.000 0.618 236 P HA -0.192 nan 4.420 nan 0.000 0.222 236 P C 1.096 178.374 177.300 -0.037 0.000 1.147 236 P CA 1.377 64.454 63.100 -0.038 0.000 0.790 236 P CB 0.207 31.887 31.700 -0.034 0.000 0.780 237 E N 0.332 120.538 120.200 0.010 0.000 2.481 237 E HA 0.042 4.386 4.350 -0.009 0.000 0.195 237 E C 0.580 177.203 176.600 0.039 0.000 1.047 237 E CA -0.042 56.373 56.400 0.025 0.000 0.867 237 E CB -0.538 29.193 29.700 0.051 0.000 0.858 237 E HN 0.057 nan 8.360 nan 0.000 0.513 238 A N 1.643 124.484 122.820 0.035 0.000 2.409 238 A HA 0.139 4.454 4.320 -0.009 0.000 0.262 238 A C 0.243 177.833 177.584 0.010 0.000 1.113 238 A CA -0.333 51.740 52.037 0.060 0.000 0.790 238 A CB 0.446 19.512 19.000 0.108 0.000 1.046 238 A HN -0.009 nan 8.150 nan 0.000 0.496 239 D N 0.834 121.279 120.400 0.074 0.000 2.277 239 D HA 0.015 4.650 4.640 -0.009 0.000 0.209 239 D C -0.240 176.167 176.300 0.179 0.000 0.970 239 D CA 1.038 55.098 54.000 0.099 0.000 0.874 239 D CB 0.188 41.052 40.800 0.106 0.000 0.982 239 D HN 0.558 nan 8.370 nan 0.000 0.504 240 N N 0.694 119.508 118.700 0.191 0.000 2.399 240 N HA 0.396 5.131 4.740 -0.009 0.000 0.280 240 N C -0.689 174.983 175.510 0.270 0.000 1.008 240 N CA -0.248 52.951 53.050 0.248 0.000 0.894 240 N CB 2.675 41.279 38.487 0.194 0.000 1.273 240 N HN -0.039 nan 8.380 nan 0.000 0.486 241 I N 1.920 122.700 120.570 0.350 0.000 2.500 241 I HA 0.374 4.539 4.170 -0.009 0.000 0.286 241 I C -0.984 175.315 176.117 0.303 0.000 1.063 241 I CA -0.808 60.715 61.300 0.372 0.000 1.062 241 I CB 2.040 40.284 38.000 0.406 0.000 1.223 241 I HN 0.011 nan 8.210 nan 0.000 0.435 242 V N 5.815 125.798 119.914 0.115 0.000 2.711 242 V HA 0.474 4.589 4.120 -0.009 0.000 0.304 242 V C -0.426 175.453 176.094 -0.359 0.000 1.097 242 V CA -0.720 61.514 62.300 -0.110 0.000 0.906 242 V CB 2.436 34.093 31.823 -0.276 0.000 1.015 242 V HN 0.648 nan 8.190 nan 0.000 0.427 243 R N 2.252 122.538 120.500 -0.357 0.000 2.295 243 R HA 0.765 5.100 4.340 -0.009 0.000 0.324 243 R C 0.182 176.106 176.300 -0.628 0.000 0.968 243 R CA -0.316 55.490 56.100 -0.490 0.000 0.837 243 R CB 2.156 32.248 30.300 -0.346 0.000 1.133 243 R HN 0.944 nan 8.270 nan 0.000 0.450 244 G N 0.618 108.806 108.800 -1.019 0.000 2.818 244 G HA2 0.501 4.456 3.960 -0.009 0.000 0.286 244 G HA3 0.501 4.456 3.960 -0.009 0.000 0.286 244 G C -1.061 173.481 174.900 -0.597 0.000 1.364 244 G CA -0.342 44.233 45.100 -0.876 0.000 0.938 244 G HN 0.349 nan 8.290 nan 0.000 0.490 245 T N 0.503 114.752 114.554 -0.509 0.000 2.863 245 T HA 0.574 4.919 4.350 -0.009 0.000 0.285 245 T C -0.312 174.011 174.700 -0.629 0.000 1.009 245 T CA -0.216 61.544 62.100 -0.567 0.000 0.989 245 T CB 1.321 69.811 68.868 -0.630 0.000 1.004 245 T HN 0.317 nan 8.240 nan 0.000 0.455 246 L N 3.336 124.240 121.223 -0.531 0.000 2.309 246 L HA 0.716 5.051 4.340 -0.009 0.000 0.282 246 L C 0.404 177.012 176.870 -0.436 0.000 1.036 246 L CA -0.972 53.557 54.840 -0.517 0.000 0.806 246 L CB 1.006 42.618 42.059 -0.746 0.000 1.220 246 L HN 0.338 nan 8.230 nan 0.000 0.429 247 R N 1.296 121.631 120.500 -0.274 0.000 2.831 247 R HA 0.487 4.822 4.340 -0.009 0.000 0.266 247 R C -1.304 174.998 176.300 0.003 0.000 1.051 247 R CA -0.927 55.007 56.100 -0.277 0.000 0.943 247 R CB 1.723 31.856 30.300 -0.278 0.000 1.228 247 R HN 0.393 nan 8.270 nan 0.000 0.467 248 Y N 1.224 121.575 120.300 0.086 0.000 2.354 248 Y HA 0.129 4.675 4.550 -0.006 0.000 0.322 248 Y C 1.036 177.035 175.900 0.164 0.000 1.253 248 Y CA -0.888 57.291 58.100 0.132 0.000 1.272 248 Y CB 1.082 39.592 38.460 0.082 0.000 1.255 248 Y HN 0.388 nan 8.280 nan 0.000 0.500 249 Q N 0.963 120.953 119.800 0.317 0.000 2.304 249 Q HA 0.145 4.479 4.340 -0.009 0.000 0.315 249 Q C 0.812 176.945 176.000 0.222 0.000 1.075 249 Q CA 0.869 56.803 55.803 0.219 0.000 0.988 249 Q CB 0.170 28.988 28.738 0.134 0.000 1.146 249 Q HN 1.003 nan 8.270 nan 0.000 0.383 250 G N 2.692 111.620 108.800 0.214 0.000 2.299 250 G HA2 -0.400 3.555 3.960 -0.009 0.000 0.237 250 G HA3 -0.400 3.555 3.960 -0.009 0.000 0.237 250 G C 0.200 175.253 174.900 0.254 0.000 1.027 250 G CA 0.258 45.482 45.100 0.206 0.000 0.619 250 G HN 0.734 nan 8.290 nan 0.000 0.513 251 F N 3.510 123.543 119.950 0.139 0.000 2.046 251 F HA 0.008 4.529 4.527 -0.010 0.000 0.297 251 F C 0.770 176.634 175.800 0.106 0.000 1.123 251 F CA 2.947 61.005 58.000 0.097 0.000 1.199 251 F CB -0.711 38.338 39.000 0.081 0.000 0.972 251 F HN 0.253 nan 8.300 nan 0.000 0.474 252 P HA -0.220 nan 4.420 nan 0.000 0.216 252 P C 1.115 178.398 177.300 -0.028 0.000 1.150 252 P CA 1.904 65.056 63.100 0.088 0.000 0.837 252 P CB -0.186 31.645 31.700 0.218 0.000 0.786 253 Q N -1.021 118.800 119.800 0.035 0.000 2.124 253 Q HA -0.107 4.228 4.340 -0.009 0.000 0.202 253 Q C 2.150 178.128 176.000 -0.038 0.000 0.977 253 Q CA 1.300 57.098 55.803 -0.009 0.000 0.850 253 Q CB -1.096 27.664 28.738 0.036 0.000 0.901 253 Q HN 0.268 nan 8.270 nan 0.000 0.429 254 F N 0.267 120.117 119.950 -0.168 0.000 2.075 254 F HA -0.228 4.293 4.527 -0.010 0.000 0.297 254 F C 1.624 177.260 175.800 -0.273 0.000 1.113 254 F CA 0.776 58.658 58.000 -0.197 0.000 1.218 254 F CB 0.086 38.954 39.000 -0.220 0.000 0.984 254 F HN 0.032 nan 8.300 nan 0.000 0.472 255 I N 0.819 121.347 120.570 -0.069 0.000 2.208 255 I HA -0.285 3.880 4.170 -0.009 0.000 0.245 255 I C 2.269 178.321 176.117 -0.108 0.000 1.097 255 I CA 1.391 62.587 61.300 -0.174 0.000 1.363 255 I CB -1.472 36.281 38.000 -0.412 0.000 1.051 255 I HN 0.161 nan 8.210 nan 0.000 0.413 256 K N 1.461 121.784 120.400 -0.128 0.000 2.074 256 K HA -0.155 4.160 4.320 -0.009 0.000 0.209 256 K C 1.976 178.496 176.600 -0.134 0.000 1.048 256 K CA 1.528 57.739 56.287 -0.126 0.000 0.926 256 K CB -0.544 31.873 32.500 -0.139 0.000 0.713 256 K HN 0.147 nan 8.250 nan 0.000 0.444 257 V N 0.582 120.388 119.914 -0.180 0.000 2.295 257 V HA -0.226 3.889 4.120 -0.009 0.000 0.246 257 V C 2.205 178.273 176.094 -0.043 0.000 1.049 257 V CA 1.581 63.767 62.300 -0.191 0.000 1.024 257 V CB -0.495 31.163 31.823 -0.274 0.000 0.648 257 V HN 0.200 nan 8.190 nan 0.000 0.447 258 L N -0.293 120.928 121.223 -0.004 0.000 2.042 258 L HA -0.153 4.182 4.340 -0.009 0.000 0.210 258 L C 2.397 179.352 176.870 0.141 0.000 1.076 258 L CA 1.638 56.540 54.840 0.104 0.000 0.749 258 L CB -1.048 41.056 42.059 0.075 0.000 0.893 258 L HN 0.146 nan 8.230 nan 0.000 0.432 259 V N -0.461 119.484 119.914 0.050 0.000 2.307 259 V HA -0.274 3.841 4.120 -0.009 0.000 0.245 259 V C 2.164 178.279 176.094 0.034 0.000 1.045 259 V CA 1.804 64.127 62.300 0.038 0.000 1.024 259 V CB -0.602 31.214 31.823 -0.012 0.000 0.651 259 V HN 0.397 nan 8.190 nan 0.000 0.449 260 D N 0.524 120.927 120.400 0.004 0.000 2.182 260 D HA -0.125 4.509 4.640 -0.009 0.000 0.201 260 D C 1.807 178.128 176.300 0.035 0.000 0.986 260 D CA 1.736 55.735 54.000 -0.001 0.000 0.847 260 D CB -0.227 40.545 40.800 -0.046 0.000 0.942 260 D HN 0.661 nan 8.370 nan 0.000 0.467 261 I N -3.864 116.755 120.570 0.082 0.000 3.812 261 I HA 0.333 4.498 4.170 -0.009 0.000 0.320 261 I C 1.160 177.326 176.117 0.082 0.000 1.276 261 I CA 0.453 61.821 61.300 0.113 0.000 1.164 261 I CB 0.061 38.182 38.000 0.201 0.000 1.009 261 I HN 0.010 nan 8.210 nan 0.000 0.431 262 G N 1.182 110.024 108.800 0.071 0.000 2.157 262 G HA2 -0.311 3.644 3.960 -0.009 0.000 0.239 262 G HA3 -0.311 3.644 3.960 -0.009 0.000 0.239 262 G C 0.343 175.239 174.900 -0.005 0.000 0.982 262 G CA 0.214 45.322 45.100 0.013 0.000 0.650 262 G HN 0.468 nan 8.290 nan 0.000 0.527 263 F N 0.253 120.247 119.950 0.074 0.000 2.604 263 F HA 0.340 4.862 4.527 -0.008 0.000 0.298 263 F C 2.142 177.983 175.800 0.069 0.000 1.131 263 F CA 0.963 59.018 58.000 0.091 0.000 1.457 263 F CB 0.227 39.282 39.000 0.092 0.000 1.095 263 F HN 0.220 nan 8.300 nan 0.000 0.574 264 L N -0.967 120.369 121.223 0.188 0.000 2.872 264 L HA 0.183 4.517 4.340 -0.009 0.000 0.245 264 L C 0.733 177.644 176.870 0.068 0.000 1.211 264 L CA -0.145 54.767 54.840 0.119 0.000 1.013 264 L CB -0.134 41.976 42.059 0.085 0.000 1.326 264 L HN -0.110 nan 8.230 nan 0.000 0.525 265 S N 0.606 116.337 115.700 0.051 0.000 2.537 265 S HA 0.128 4.593 4.470 -0.009 0.000 0.275 265 S C 0.497 175.101 174.600 0.007 0.000 1.272 265 S CA -0.583 57.627 58.200 0.018 0.000 1.050 265 S CB 0.892 64.092 63.200 0.000 0.000 0.961 265 S HN 0.430 nan 8.310 nan 0.000 0.496 266 D N 2.282 122.680 120.400 -0.003 0.000 2.463 266 D HA 0.114 4.748 4.640 -0.009 0.000 0.224 266 D C 0.254 176.533 176.300 -0.035 0.000 1.174 266 D CA -0.325 53.664 54.000 -0.018 0.000 0.829 266 D CB -0.111 40.679 40.800 -0.016 0.000 0.993 266 D HN 0.670 nan 8.370 nan 0.000 0.497 267 E N 1.395 121.572 120.200 -0.038 0.000 2.290 267 E HA 0.002 4.346 4.350 -0.009 0.000 0.277 267 E C -0.326 176.226 176.600 -0.081 0.000 1.035 267 E CA -0.481 55.891 56.400 -0.047 0.000 0.873 267 E CB 0.598 30.278 29.700 -0.033 0.000 1.029 267 E HN 0.016 nan 8.360 nan 0.000 0.419 268 E N 3.780 123.931 120.200 -0.082 0.000 2.366 268 E HA 0.013 4.358 4.350 -0.009 0.000 0.266 268 E C -0.528 175.981 176.600 -0.153 0.000 1.015 268 E CA 0.334 56.664 56.400 -0.116 0.000 0.906 268 E CB 0.823 30.471 29.700 -0.087 0.000 0.979 268 E HN 0.460 nan 8.360 nan 0.000 0.443 269 Q N 3.542 123.179 119.800 -0.271 0.000 2.330 269 Q HA 0.245 4.580 4.340 -0.009 0.000 0.269 269 Q C -1.865 173.887 176.000 -0.414 0.000 1.022 269 Q CA -1.968 53.592 55.803 -0.405 0.000 0.796 269 Q CB 1.683 29.899 28.738 -0.870 0.000 1.271 269 Q HN 0.127 nan 8.270 nan 0.000 0.450 270 P HA -0.177 nan 4.420 nan 0.000 0.216 270 P C 1.050 178.295 177.300 -0.091 0.000 1.153 270 P CA 1.369 64.411 63.100 -0.096 0.000 0.858 270 P CB -0.068 31.637 31.700 0.008 0.000 0.789 271 F N -1.976 117.948 119.950 -0.043 0.000 2.546 271 F HA 0.053 4.575 4.527 -0.009 0.000 0.298 271 F C 1.308 177.066 175.800 -0.071 0.000 1.120 271 F CA 0.723 58.692 58.000 -0.051 0.000 1.456 271 F CB -1.462 37.510 39.000 -0.047 0.000 1.088 271 F HN -0.188 nan 8.300 nan 0.000 0.572 272 L N 1.364 122.236 121.223 -0.584 0.000 2.629 272 L HA 0.158 4.492 4.340 -0.009 0.000 0.230 272 L C 1.119 177.853 176.870 -0.226 0.000 1.151 272 L CA 0.125 54.715 54.840 -0.416 0.000 0.924 272 L CB -0.333 41.387 42.059 -0.564 0.000 1.137 272 L HN 0.232 nan 8.230 nan 0.000 0.457 273 K N -0.227 120.078 120.400 -0.159 0.000 2.414 273 K HA 0.238 4.553 4.320 -0.009 0.000 0.204 273 K C 0.070 176.626 176.600 -0.072 0.000 1.026 273 K CA -0.087 56.136 56.287 -0.107 0.000 1.108 273 K CB 0.977 33.422 32.500 -0.091 0.000 0.855 273 K HN 0.124 nan 8.250 nan 0.000 0.517 274 E N 1.107 121.269 120.200 -0.063 0.000 2.222 274 E HA 0.402 4.747 4.350 -0.009 0.000 0.267 274 E C -0.994 175.570 176.600 -0.060 0.000 0.884 274 E CA -0.613 55.762 56.400 -0.042 0.000 0.764 274 E CB 1.690 31.384 29.700 -0.010 0.000 1.169 274 E HN 0.218 nan 8.360 nan 0.000 0.413 275 A N 6.398 129.182 122.820 -0.059 0.000 3.046 275 A HA 0.174 4.489 4.320 -0.009 0.000 0.259 275 A C 0.566 178.108 177.584 -0.070 0.000 1.843 275 A CA -0.178 51.812 52.037 -0.078 0.000 1.451 275 A CB -1.470 17.496 19.000 -0.058 0.000 1.025 275 A HN 0.547 nan 8.150 nan 0.000 0.625 276 I N -2.576 117.948 120.570 -0.075 0.000 2.886 276 I HA 0.485 4.649 4.170 -0.009 0.000 0.299 276 I C -2.625 173.448 176.117 -0.073 0.000 1.044 276 I CA -2.714 58.558 61.300 -0.047 0.000 1.310 276 I CB 0.443 38.436 38.000 -0.011 0.000 1.441 276 I HN 0.033 nan 8.210 nan 0.000 0.578 277 P HA -0.006 nan 4.420 nan 0.000 0.269 277 P C -0.272 177.074 177.300 0.077 0.000 1.209 277 P CA 0.206 63.330 63.100 0.040 0.000 0.776 277 P CB 0.343 32.087 31.700 0.074 0.000 0.876 278 W N 2.385 123.734 121.300 0.082 0.000 2.321 278 W HA -0.215 4.440 4.660 -0.007 0.000 0.306 278 W C 2.108 178.716 176.519 0.147 0.000 1.217 278 W CA 1.179 58.593 57.345 0.114 0.000 1.257 278 W CB -0.342 29.169 29.460 0.086 0.000 1.145 278 W HN 0.415 nan 8.180 nan 0.000 0.509 279 K N 0.077 120.713 120.400 0.393 0.000 2.034 279 K HA -0.276 4.039 4.320 -0.009 0.000 0.214 279 K C 1.641 178.374 176.600 0.222 0.000 1.051 279 K CA 2.209 58.672 56.287 0.293 0.000 0.931 279 K CB -0.510 32.101 32.500 0.186 0.000 0.715 279 K HN 0.314 nan 8.250 nan 0.000 0.446 280 E N 0.271 120.558 120.200 0.146 0.000 2.072 280 E HA -0.159 4.186 4.350 -0.009 0.000 0.191 280 E C 2.147 178.774 176.600 0.045 0.000 0.985 280 E CA 0.909 57.343 56.400 0.058 0.000 0.801 280 E CB -0.129 29.582 29.700 0.018 0.000 0.750 280 E HN 0.355 nan 8.360 nan 0.000 0.452 281 A N 1.209 124.104 122.820 0.124 0.000 1.877 281 A HA -0.185 4.130 4.320 -0.009 0.000 0.216 281 A C 2.426 180.167 177.584 0.261 0.000 1.186 281 A CA 1.988 54.132 52.037 0.178 0.000 0.620 281 A CB -0.993 18.014 19.000 0.011 0.000 0.822 281 A HN 0.171 nan 8.150 nan 0.000 0.443 282 T N -0.420 114.405 114.554 0.451 0.000 2.746 282 T HA -0.197 4.148 4.350 -0.009 0.000 0.267 282 T C 2.073 176.902 174.700 0.214 0.000 1.039 282 T CA 1.557 63.940 62.100 0.472 0.000 1.142 282 T CB -0.274 68.985 68.868 0.652 0.000 0.866 282 T HN 0.619 nan 8.240 nan 0.000 0.444 283 Q N 0.624 120.507 119.800 0.138 0.000 2.030 283 Q HA -0.202 4.133 4.340 -0.009 0.000 0.204 283 Q C 2.163 178.120 176.000 -0.072 0.000 0.986 283 Q CA 1.353 57.173 55.803 0.029 0.000 0.843 283 Q CB 0.017 28.751 28.738 -0.007 0.000 0.904 283 Q HN 0.273 nan 8.270 nan 0.000 0.420 284 K N 0.320 120.595 120.400 -0.209 0.000 2.057 284 K HA -0.095 4.220 4.320 -0.009 0.000 0.206 284 K C 2.139 178.624 176.600 -0.192 0.000 1.050 284 K CA 1.034 57.068 56.287 -0.423 0.000 0.935 284 K CB -0.349 31.379 32.500 -1.285 0.000 0.715 284 K HN 0.368 nan 8.250 nan 0.000 0.439 285 I N 0.699 121.231 120.570 -0.063 0.000 2.179 285 I HA -0.228 3.937 4.170 -0.009 0.000 0.242 285 I C 2.200 178.261 176.117 -0.093 0.000 1.088 285 I CA 1.003 62.261 61.300 -0.069 0.000 1.357 285 I CB -0.248 37.539 38.000 -0.356 0.000 1.051 285 I HN -0.170 nan 8.210 nan 0.000 0.409 286 V N -0.010 119.877 119.914 -0.045 0.000 3.041 286 V HA -0.094 4.020 4.120 -0.009 0.000 0.260 286 V C 0.870 176.972 176.094 0.013 0.000 1.105 286 V CA 0.723 63.038 62.300 0.026 0.000 1.125 286 V CB -0.811 31.088 31.823 0.126 0.000 0.730 286 V HN 0.476 nan 8.190 nan 0.000 0.479 287 K N -0.693 119.697 120.400 -0.018 0.000 3.200 287 K HA -0.155 4.159 4.320 -0.009 0.000 0.272 287 K C 0.234 176.823 176.600 -0.018 0.000 1.150 287 K CA 0.314 56.583 56.287 -0.029 0.000 0.801 287 K CB -1.672 30.818 32.500 -0.018 0.000 1.269 287 K HN 0.538 nan 8.250 nan 0.000 0.500 288 A N 0.670 123.482 122.820 -0.014 0.000 2.304 288 A HA 0.443 4.758 4.320 -0.009 0.000 0.271 288 A C 1.291 178.860 177.584 -0.026 0.000 1.091 288 A CA 0.201 52.231 52.037 -0.011 0.000 0.812 288 A CB 0.591 19.590 19.000 -0.001 0.000 1.056 288 A HN 0.485 nan 8.150 nan 0.000 0.489 289 S N -0.366 115.319 115.700 -0.024 0.000 2.603 289 S HA 0.269 4.734 4.470 -0.009 0.000 0.220 289 S C 0.586 175.169 174.600 -0.028 0.000 0.967 289 S CA 0.599 58.782 58.200 -0.027 0.000 0.920 289 S CB -0.392 62.794 63.200 -0.023 0.000 0.773 289 S HN 1.456 nan 8.310 nan 0.000 0.529 290 S N -1.012 114.673 115.700 -0.026 0.000 2.565 290 S HA 0.664 5.129 4.470 -0.009 0.000 0.269 290 S C -0.045 174.547 174.600 -0.014 0.000 1.153 290 S CA -0.143 58.044 58.200 -0.023 0.000 0.835 290 S CB 0.934 64.120 63.200 -0.023 0.000 1.122 290 S HN 0.447 nan 8.310 nan 0.000 0.462 291 A N 1.673 124.491 122.820 -0.003 0.000 2.259 291 A HA 0.422 4.737 4.320 -0.009 0.000 0.208 291 A C 1.046 178.638 177.584 0.014 0.000 1.201 291 A CA 0.454 52.505 52.037 0.023 0.000 0.824 291 A CB -0.673 18.349 19.000 0.037 0.000 0.838 291 A HN 0.969 nan 8.150 nan 0.000 0.485 292 S N -0.175 115.515 115.700 -0.016 0.000 2.562 292 S HA 0.055 4.520 4.470 -0.009 0.000 0.281 292 S C 1.131 175.674 174.600 -0.096 0.000 1.333 292 S CA 0.256 58.433 58.200 -0.038 0.000 1.052 292 S CB 0.792 63.968 63.200 -0.040 0.000 0.884 292 S HN 0.599 nan 8.310 nan 0.000 0.506 293 E N 2.885 123.011 120.200 -0.124 0.000 2.085 293 E HA -0.260 4.085 4.350 -0.009 0.000 0.194 293 E C 1.930 178.357 176.600 -0.288 0.000 0.994 293 E CA 1.633 57.863 56.400 -0.283 0.000 0.801 293 E CB -0.233 29.342 29.700 -0.209 0.000 0.743 293 E HN 0.883 nan 8.360 nan 0.000 0.453 294 Q N 0.095 119.797 119.800 -0.164 0.000 2.084 294 Q HA -0.208 4.126 4.340 -0.009 0.000 0.202 294 Q C 1.423 177.350 176.000 -0.123 0.000 0.978 294 Q CA 1.989 57.712 55.803 -0.132 0.000 0.844 294 Q CB 0.037 28.725 28.738 -0.083 0.000 0.898 294 Q HN 0.303 nan 8.270 nan 0.000 0.426 295 D N 0.445 120.784 120.400 -0.102 0.000 2.097 295 D HA -0.113 4.521 4.640 -0.009 0.000 0.197 295 D C 1.966 178.216 176.300 -0.084 0.000 0.984 295 D CA 1.052 55.007 54.000 -0.075 0.000 0.826 295 D CB -0.203 40.566 40.800 -0.052 0.000 0.973 295 D HN 0.351 nan 8.370 nan 0.000 0.460 296 I N 0.567 121.064 120.570 -0.122 0.000 2.163 296 I HA -0.238 3.927 4.170 -0.009 0.000 0.243 296 I C 2.377 178.420 176.117 -0.124 0.000 1.085 296 I CA 0.739 61.974 61.300 -0.108 0.000 1.347 296 I CB -0.182 37.720 38.000 -0.163 0.000 1.044 296 I HN -0.105 nan 8.210 nan 0.000 0.408 297 V N -0.144 119.625 119.914 -0.243 0.000 2.407 297 V HA -0.289 3.826 4.120 -0.009 0.000 0.248 297 V C 2.583 178.631 176.094 -0.076 0.000 1.055 297 V CA 2.109 64.305 62.300 -0.174 0.000 1.049 297 V CB -0.486 31.196 31.823 -0.235 0.000 0.662 297 V HN 0.448 nan 8.190 nan 0.000 0.455 298 S N -0.409 115.245 115.700 -0.076 0.000 2.368 298 S HA -0.217 4.248 4.470 -0.009 0.000 0.225 298 S C 2.108 176.703 174.600 -0.009 0.000 1.030 298 S CA 2.353 60.527 58.200 -0.043 0.000 0.999 298 S CB -0.335 62.839 63.200 -0.044 0.000 0.844 298 S HN 0.696 nan 8.310 nan 0.000 0.459 299 T N 2.431 116.983 114.554 -0.003 0.000 2.777 299 T HA 0.048 4.392 4.350 -0.009 0.000 0.266 299 T C 1.741 176.475 174.700 0.058 0.000 1.040 299 T CA 1.434 63.548 62.100 0.023 0.000 1.141 299 T CB -0.355 68.526 68.868 0.022 0.000 0.868 299 T HN 0.383 nan 8.240 nan 0.000 0.444 300 I N 0.925 121.542 120.570 0.080 0.000 2.127 300 I HA -0.169 3.996 4.170 -0.009 0.000 0.241 300 I C 2.473 178.700 176.117 0.183 0.000 1.075 300 I CA 1.077 62.462 61.300 0.141 0.000 1.334 300 I CB -0.503 37.608 38.000 0.186 0.000 1.040 300 I HN 0.086 nan 8.210 nan 0.000 0.405 301 V N 0.920 120.924 119.914 0.149 0.000 2.407 301 V HA -0.265 3.850 4.120 -0.009 0.000 0.248 301 V C 2.592 178.787 176.094 0.167 0.000 1.055 301 V CA 2.195 64.606 62.300 0.185 0.000 1.049 301 V CB -0.826 30.991 31.823 -0.009 0.000 0.662 301 V HN 0.620 nan 8.190 nan 0.000 0.455 302 S N -0.123 115.632 115.700 0.092 0.000 2.453 302 S HA -0.122 4.343 4.470 -0.009 0.000 0.231 302 S C 1.412 176.054 174.600 0.070 0.000 1.005 302 S CA 1.614 59.854 58.200 0.067 0.000 0.949 302 S CB -0.590 62.632 63.200 0.037 0.000 0.774 302 S HN 0.764 nan 8.310 nan 0.000 0.510 303 N N 0.591 119.340 118.700 0.082 0.000 2.184 303 N HA 0.466 5.201 4.740 -0.009 0.000 0.206 303 N C 0.020 175.554 175.510 0.040 0.000 1.151 303 N CA 0.187 53.270 53.050 0.056 0.000 0.878 303 N CB 0.856 39.373 38.487 0.050 0.000 1.014 303 N HN 0.470 nan 8.380 nan 0.000 0.512 304 A N 0.570 123.431 122.820 0.069 0.000 2.346 304 A HA 0.661 4.976 4.320 -0.009 0.000 0.313 304 A C -0.094 177.403 177.584 -0.145 0.000 1.140 304 A CA -0.503 51.482 52.037 -0.086 0.000 0.826 304 A CB 0.844 19.736 19.000 -0.180 0.000 1.332 304 A HN 0.088 nan 8.150 nan 0.000 0.457 305 T N -1.401 112.904 114.554 -0.414 0.000 2.855 305 T HA 0.769 5.114 4.350 -0.009 0.000 0.281 305 T C -0.965 173.363 174.700 -0.621 0.000 1.007 305 T CA -0.330 61.598 62.100 -0.286 0.000 1.009 305 T CB 0.531 69.306 68.868 -0.154 0.000 0.983 305 T HN 0.362 nan 8.240 nan 0.000 0.455 306 F N 0.421 120.365 119.950 -0.011 0.000 2.569 306 F HA 0.443 4.964 4.527 -0.010 0.000 0.312 306 F C 1.245 177.043 175.800 -0.003 0.000 1.109 306 F CA -1.176 56.816 58.000 -0.013 0.000 0.919 306 F CB 2.130 41.117 39.000 -0.022 0.000 1.211 306 F HN 0.655 nan 8.300 nan 0.000 0.446 307 E N 0.814 121.108 120.200 0.157 0.000 2.265 307 E HA -0.025 4.320 4.350 -0.009 0.000 0.196 307 E C 0.144 176.803 176.600 0.097 0.000 0.996 307 E CA 1.075 57.536 56.400 0.101 0.000 0.832 307 E CB 0.174 29.921 29.700 0.077 0.000 0.756 307 E HN 0.566 nan 8.360 nan 0.000 0.491 308 S N -2.171 113.600 115.700 0.118 0.000 2.615 308 S HA 0.075 4.540 4.470 -0.009 0.000 0.268 308 S C 0.745 175.366 174.600 0.035 0.000 1.146 308 S CA -0.282 57.957 58.200 0.066 0.000 0.818 308 S CB 1.029 64.256 63.200 0.045 0.000 1.111 308 S HN 0.033 nan 8.310 nan 0.000 0.465 309 T N -0.936 113.612 114.554 -0.010 0.000 2.881 309 T HA -0.058 4.287 4.350 -0.009 0.000 0.270 309 T C 1.215 175.878 174.700 -0.061 0.000 1.068 309 T CA 1.490 63.551 62.100 -0.065 0.000 1.131 309 T CB -0.604 68.231 68.868 -0.056 0.000 0.871 309 T HN 0.608 nan 8.240 nan 0.000 0.479 310 E N 1.350 121.539 120.200 -0.019 0.000 2.072 310 E HA -0.084 4.261 4.350 -0.009 0.000 0.191 310 E C 2.366 178.969 176.600 0.004 0.000 0.985 310 E CA 0.875 57.269 56.400 -0.010 0.000 0.801 310 E CB -0.320 29.384 29.700 0.006 0.000 0.750 310 E HN 0.539 nan 8.360 nan 0.000 0.452 311 E N 1.162 121.386 120.200 0.040 0.000 2.051 311 E HA -0.204 4.141 4.350 -0.009 0.000 0.192 311 E C 2.105 178.765 176.600 0.099 0.000 0.991 311 E CA 0.899 57.358 56.400 0.098 0.000 0.799 311 E CB -0.209 29.591 29.700 0.166 0.000 0.748 311 E HN 0.364 nan 8.360 nan 0.000 0.449 312 Q N 0.809 120.594 119.800 -0.025 0.000 2.061 312 Q HA -0.212 4.123 4.340 -0.009 0.000 0.204 312 Q C 2.246 178.095 176.000 -0.252 0.000 0.984 312 Q CA 1.943 57.483 55.803 -0.438 0.000 0.846 312 Q CB -0.046 28.193 28.738 -0.832 0.000 0.902 312 Q HN 0.061 nan 8.270 nan 0.000 0.421 313 K N 0.219 120.528 120.400 -0.152 0.000 2.057 313 K HA -0.218 4.097 4.320 -0.009 0.000 0.207 313 K C 2.285 178.860 176.600 -0.041 0.000 1.049 313 K CA 1.364 57.597 56.287 -0.091 0.000 0.931 313 K CB -0.179 32.284 32.500 -0.062 0.000 0.714 313 K HN 0.108 nan 8.250 nan 0.000 0.440 314 R N 0.807 121.297 120.500 -0.016 0.000 2.070 314 R HA -0.121 4.214 4.340 -0.009 0.000 0.233 314 R C 2.301 178.599 176.300 -0.003 0.000 1.137 314 R CA 1.880 57.986 56.100 0.010 0.000 0.945 314 R CB -0.371 29.951 30.300 0.036 0.000 0.845 314 R HN 0.240 nan 8.270 nan 0.000 0.430 315 I N 0.628 121.179 120.570 -0.032 0.000 2.226 315 I HA -0.259 3.906 4.170 -0.009 0.000 0.245 315 I C 2.359 178.345 176.117 -0.218 0.000 1.100 315 I CA 1.033 62.197 61.300 -0.227 0.000 1.374 315 I CB -0.205 37.707 38.000 -0.147 0.000 1.057 315 I HN 0.076 nan 8.210 nan 0.000 0.413 316 V N 1.119 121.000 119.914 -0.056 0.000 2.343 316 V HA -0.291 3.823 4.120 -0.009 0.000 0.247 316 V C 2.704 178.851 176.094 0.088 0.000 1.051 316 V CA 2.014 64.338 62.300 0.041 0.000 1.036 316 V CB -0.959 30.879 31.823 0.025 0.000 0.654 316 V HN 0.508 nan 8.190 nan 0.000 0.451 317 A N 0.331 123.183 122.820 0.053 0.000 1.969 317 A HA -0.024 4.291 4.320 -0.009 0.000 0.218 317 A C 2.376 180.033 177.584 0.121 0.000 1.169 317 A CA 1.700 53.791 52.037 0.089 0.000 0.635 317 A CB -0.977 18.057 19.000 0.057 0.000 0.810 317 A HN 0.524 nan 8.150 nan 0.000 0.445 318 G N -0.018 108.846 108.800 0.106 0.000 2.404 318 G HA2 -0.132 3.823 3.960 -0.009 0.000 0.215 318 G HA3 -0.132 3.823 3.960 -0.009 0.000 0.215 318 G C 1.532 176.614 174.900 0.303 0.000 1.174 318 G CA 0.964 46.246 45.100 0.303 0.000 0.780 318 G HN 0.426 nan 8.290 nan 0.000 0.537 319 L N 0.173 121.391 121.223 -0.009 0.000 2.046 319 L HA -0.072 4.263 4.340 -0.009 0.000 0.208 319 L C 2.800 179.370 176.870 -0.501 0.000 1.077 319 L CA 1.619 56.296 54.840 -0.273 0.000 0.747 319 L CB -0.336 41.471 42.059 -0.419 0.000 0.896 319 L HN 0.220 nan 8.230 nan 0.000 0.432 320 K N -0.404 119.817 120.400 -0.299 0.000 2.057 320 K HA -0.262 4.053 4.320 -0.009 0.000 0.207 320 K C 2.116 178.668 176.600 -0.081 0.000 1.049 320 K CA 1.651 57.826 56.287 -0.187 0.000 0.931 320 K CB -0.320 32.287 32.500 0.178 0.000 0.714 320 K HN 0.295 nan 8.250 nan 0.000 0.440 321 W N 1.562 122.786 121.300 -0.125 0.000 2.338 321 W HA -0.187 4.469 4.660 -0.006 0.000 0.304 321 W C 1.278 177.712 176.519 -0.141 0.000 1.212 321 W CA 1.373 58.667 57.345 -0.086 0.000 1.264 321 W CB -0.237 29.203 29.460 -0.034 0.000 1.142 321 W HN 0.020 nan 8.180 nan 0.000 0.512 322 L N 0.670 121.743 121.223 -0.251 0.000 2.265 322 L HA -0.001 4.334 4.340 -0.009 0.000 0.215 322 L C 2.099 178.601 176.870 -0.614 0.000 1.117 322 L CA 1.345 55.861 54.840 -0.541 0.000 0.782 322 L CB -1.137 40.688 42.059 -0.390 0.000 0.914 322 L HN 0.386 nan 8.230 nan 0.000 0.441 323 G N 0.364 108.845 108.800 -0.532 0.000 2.141 323 G HA2 -0.280 3.675 3.960 -0.009 0.000 0.231 323 G HA3 -0.280 3.675 3.960 -0.009 0.000 0.231 323 G C 0.768 175.308 174.900 -0.599 0.000 0.984 323 G CA 0.307 45.140 45.100 -0.445 0.000 0.660 323 G HN 0.527 nan 8.290 nan 0.000 0.525 324 I N -3.017 117.021 120.570 -0.886 0.000 3.176 324 I HA 0.350 4.515 4.170 -0.009 0.000 0.275 324 I C 1.754 177.826 176.117 -0.074 0.000 1.298 324 I CA 0.610 61.401 61.300 -0.849 0.000 1.445 324 I CB -0.325 37.076 38.000 -0.998 0.000 1.075 324 I HN 0.183 nan 8.210 nan 0.000 0.482 325 F N 1.322 121.252 119.950 -0.034 0.000 2.678 325 F HA 0.235 4.756 4.527 -0.009 0.000 0.305 325 F C 1.722 177.568 175.800 0.076 0.000 1.090 325 F CA -0.643 57.387 58.000 0.051 0.000 1.272 325 F CB 0.292 39.303 39.000 0.018 0.000 1.060 325 F HN 0.143 nan 8.300 nan 0.000 0.576 326 S N -0.553 115.280 115.700 0.222 0.000 2.686 326 S HA 0.126 4.590 4.470 -0.009 0.000 0.270 326 S C 0.754 175.478 174.600 0.207 0.000 1.194 326 S CA -0.655 57.651 58.200 0.176 0.000 0.990 326 S CB 0.961 64.222 63.200 0.102 0.000 1.029 326 S HN 0.071 nan 8.310 nan 0.000 0.560 327 D N -0.194 120.295 120.400 0.149 0.000 2.323 327 D HA 0.042 4.677 4.640 -0.009 0.000 0.209 327 D C 0.443 176.824 176.300 0.135 0.000 0.973 327 D CA 0.393 54.470 54.000 0.128 0.000 0.874 327 D CB -0.086 40.765 40.800 0.085 0.000 0.930 327 D HN 0.555 nan 8.370 nan 0.000 0.521 328 K N 2.149 122.645 120.400 0.161 0.000 2.491 328 K HA -0.056 4.258 4.320 -0.009 0.000 0.279 328 K C 0.012 176.713 176.600 0.169 0.000 1.026 328 K CA 0.255 56.639 56.287 0.162 0.000 1.070 328 K CB 0.520 33.130 32.500 0.184 0.000 0.887 328 K HN -0.166 nan 8.250 nan 0.000 0.481 329 K N 4.822 125.260 120.400 0.064 0.000 2.382 329 K HA 0.090 4.405 4.320 -0.009 0.000 0.275 329 K C 0.604 177.123 176.600 -0.135 0.000 1.009 329 K CA -0.294 55.971 56.287 -0.037 0.000 0.970 329 K CB 0.379 32.860 32.500 -0.032 0.000 0.934 329 K HN 0.551 nan 8.250 nan 0.000 0.479 330 I N -1.488 118.854 120.570 -0.380 0.000 2.945 330 I HA 0.130 4.294 4.170 -0.009 0.000 0.292 330 I C -0.143 175.826 176.117 -0.247 0.000 1.093 330 I CA -0.353 60.604 61.300 -0.572 0.000 1.336 330 I CB 1.036 38.475 38.000 -0.935 0.000 1.435 330 I HN 0.292 nan 8.210 nan 0.000 0.593 331 T N 5.218 119.675 114.554 -0.163 0.000 2.891 331 T HA 0.303 4.648 4.350 -0.009 0.000 0.315 331 T C -2.371 172.264 174.700 -0.109 0.000 1.054 331 T CA -1.008 61.043 62.100 -0.081 0.000 0.958 331 T CB 0.046 68.904 68.868 -0.016 0.000 1.008 331 T HN 0.524 nan 8.240 nan 0.000 0.521 332 P HA 0.094 nan 4.420 nan 0.000 0.257 332 P C -0.041 177.203 177.300 -0.093 0.000 1.189 332 P CA 0.035 63.060 63.100 -0.124 0.000 0.780 332 P CB 0.589 32.224 31.700 -0.109 0.000 0.772 333 R N 2.491 122.933 120.500 -0.096 0.000 2.629 333 R HA 0.276 4.611 4.340 -0.009 0.000 0.408 333 R C 1.456 177.702 176.300 -0.089 0.000 1.057 333 R CA 0.209 56.266 56.100 -0.072 0.000 1.119 333 R CB 0.296 30.572 30.300 -0.041 0.000 1.403 333 R HN 0.715 nan 8.270 nan 0.000 0.576 334 G N 1.819 110.542 108.800 -0.129 0.000 2.609 334 G HA2 -0.418 3.536 3.960 -0.009 0.000 0.235 334 G HA3 -0.418 3.536 3.960 -0.009 0.000 0.235 334 G C 0.070 174.855 174.900 -0.193 0.000 1.177 334 G CA 0.802 45.809 45.100 -0.155 0.000 0.707 334 G HN 0.553 nan 8.290 nan 0.000 0.513 335 N N -0.452 118.165 118.700 -0.139 0.000 2.380 335 N HA 0.785 5.520 4.740 -0.009 0.000 0.290 335 N C 1.015 176.481 175.510 -0.073 0.000 1.236 335 N CA 0.605 53.579 53.050 -0.127 0.000 0.780 335 N CB 1.224 39.664 38.487 -0.078 0.000 1.438 335 N HN 0.816 nan 8.380 nan 0.000 0.491 336 A N 0.724 123.513 122.820 -0.052 0.000 1.883 336 A HA -0.162 4.153 4.320 -0.009 0.000 0.217 336 A C 1.852 179.534 177.584 0.162 0.000 1.186 336 A CA 1.500 53.561 52.037 0.040 0.000 0.624 336 A CB -1.206 17.774 19.000 -0.034 0.000 0.822 336 A HN 0.745 nan 8.150 nan 0.000 0.444 337 L N -0.531 120.758 121.223 0.111 0.000 1.990 337 L HA -0.247 4.088 4.340 -0.009 0.000 0.213 337 L C 2.005 178.942 176.870 0.111 0.000 1.072 337 L CA 2.444 57.359 54.840 0.125 0.000 0.755 337 L CB -0.487 41.613 42.059 0.069 0.000 0.889 337 L HN 0.372 nan 8.230 nan 0.000 0.432 338 D N -1.008 119.427 120.400 0.058 0.000 2.144 338 D HA -0.151 4.484 4.640 -0.009 0.000 0.200 338 D C 2.097 178.438 176.300 0.068 0.000 0.978 338 D CA 1.792 55.814 54.000 0.037 0.000 0.833 338 D CB -0.089 40.709 40.800 -0.004 0.000 0.961 338 D HN 0.415 nan 8.370 nan 0.000 0.470 339 T N 1.421 116.025 114.554 0.084 0.000 2.777 339 T HA -0.125 4.219 4.350 -0.009 0.000 0.266 339 T C 1.923 176.803 174.700 0.300 0.000 1.040 339 T CA 0.454 62.614 62.100 0.100 0.000 1.141 339 T CB -0.207 68.664 68.868 0.006 0.000 0.868 339 T HN 0.039 nan 8.240 nan 0.000 0.444 340 L N 0.829 122.303 121.223 0.419 0.000 2.056 340 L HA 0.034 4.369 4.340 -0.009 0.000 0.207 340 L C 2.631 179.650 176.870 0.248 0.000 1.078 340 L CA 1.387 56.506 54.840 0.465 0.000 0.749 340 L CB -1.151 41.150 42.059 0.404 0.000 0.901 340 L HN 0.351 nan 8.230 nan 0.000 0.433 341 C N -0.207 119.195 119.300 0.170 0.000 2.398 341 C HA -0.207 4.248 4.460 -0.009 0.000 0.276 341 C C 3.033 178.063 174.990 0.067 0.000 1.222 341 C CA 1.024 60.094 59.018 0.088 0.000 1.746 341 C CB -1.436 26.317 27.740 0.023 0.000 2.039 341 C HN 0.721 nan 8.230 nan 0.000 0.470 342 A N -0.860 122.011 122.820 0.085 0.000 1.948 342 A HA -0.197 4.117 4.320 -0.009 0.000 0.220 342 A C 2.279 179.926 177.584 0.105 0.000 1.177 342 A CA 2.738 54.816 52.037 0.069 0.000 0.636 342 A CB -1.197 17.843 19.000 0.067 0.000 0.815 342 A HN 0.651 nan 8.150 nan 0.000 0.449 343 T N 0.186 114.849 114.554 0.180 0.000 2.896 343 T HA 0.038 4.383 4.350 -0.009 0.000 0.263 343 T C 1.758 176.493 174.700 0.058 0.000 1.050 343 T CA 1.152 63.339 62.100 0.145 0.000 1.140 343 T CB -0.298 68.705 68.868 0.224 0.000 0.877 343 T HN 0.390 nan 8.240 nan 0.000 0.457 344 L N 0.742 122.028 121.223 0.105 0.000 2.083 344 L HA -0.074 4.260 4.340 -0.009 0.000 0.209 344 L C 2.594 179.671 176.870 0.345 0.000 1.083 344 L CA 1.404 56.366 54.840 0.203 0.000 0.752 344 L CB -0.624 41.636 42.059 0.333 0.000 0.899 344 L HN 0.304 nan 8.230 nan 0.000 0.433 345 E N 0.034 120.350 120.200 0.194 0.000 2.153 345 E HA -0.252 4.093 4.350 -0.009 0.000 0.194 345 E C 2.083 178.774 176.600 0.151 0.000 0.988 345 E CA 1.082 57.554 56.400 0.121 0.000 0.811 345 E CB 0.031 29.703 29.700 -0.045 0.000 0.746 345 E HN 0.455 nan 8.360 nan 0.000 0.466 346 E N 0.535 120.791 120.200 0.092 0.000 2.072 346 E HA -0.119 4.226 4.350 -0.009 0.000 0.190 346 E C 1.472 178.086 176.600 0.025 0.000 0.982 346 E CA 0.872 57.300 56.400 0.048 0.000 0.803 346 E CB 0.250 29.960 29.700 0.016 0.000 0.755 346 E HN 0.039 nan 8.360 nan 0.000 0.453 347 K N -0.758 119.633 120.400 -0.016 0.000 2.367 347 K HA 0.174 4.489 4.320 -0.009 0.000 0.194 347 K C 0.570 177.232 176.600 0.105 0.000 1.027 347 K CA 0.135 56.367 56.287 -0.092 0.000 1.075 347 K CB 0.543 32.734 32.500 -0.515 0.000 0.845 347 K HN 0.102 nan 8.250 nan 0.000 0.529 348 M N 1.005 120.701 119.600 0.160 0.000 2.963 348 M HA 0.178 4.653 4.480 -0.009 0.000 0.350 348 M C -0.540 175.779 176.300 0.031 0.000 1.253 348 M CA -0.317 55.027 55.300 0.074 0.000 0.856 348 M CB 1.107 33.657 32.600 -0.084 0.000 1.356 348 M HN -0.156 nan 8.290 nan 0.000 0.510 349 Q N 0.193 120.061 119.800 0.112 0.000 2.214 349 Q HA 0.505 4.840 4.340 -0.009 0.000 0.251 349 Q C -1.017 175.015 176.000 0.053 0.000 0.936 349 Q CA -0.125 55.777 55.803 0.166 0.000 0.894 349 Q CB 1.067 29.938 28.738 0.221 0.000 1.252 349 Q HN 0.274 nan 8.270 nan 0.000 0.448 350 F N 1.639 121.667 119.950 0.129 0.000 2.484 350 F HA 0.168 4.689 4.527 -0.009 0.000 0.360 350 F C 0.826 176.684 175.800 0.097 0.000 1.101 350 F CA 0.330 58.384 58.000 0.089 0.000 1.251 350 F CB 0.718 39.768 39.000 0.084 0.000 1.132 350 F HN 0.448 nan 8.300 nan 0.000 0.570 351 E N 0.718 121.072 120.200 0.257 0.000 2.239 351 E HA 0.198 4.543 4.350 -0.009 0.000 0.261 351 E C -0.771 175.926 176.600 0.161 0.000 1.016 351 E CA -1.228 55.278 56.400 0.176 0.000 0.882 351 E CB 0.782 30.556 29.700 0.125 0.000 1.190 351 E HN 0.398 nan 8.360 nan 0.000 0.415 352 E N 0.005 120.274 120.200 0.116 0.000 2.900 352 E HA -0.083 4.261 4.350 -0.009 0.000 0.259 352 E C 0.736 177.388 176.600 0.086 0.000 0.918 352 E CA 1.762 58.217 56.400 0.090 0.000 0.960 352 E CB -0.133 29.608 29.700 0.068 0.000 0.908 352 E HN 0.701 nan 8.360 nan 0.000 0.511 353 G N 3.414 112.258 108.800 0.074 0.000 2.212 353 G HA2 -0.331 3.624 3.960 -0.009 0.000 0.266 353 G HA3 -0.331 3.624 3.960 -0.009 0.000 0.266 353 G C 0.102 175.051 174.900 0.082 0.000 0.978 353 G CA 0.532 45.670 45.100 0.063 0.000 0.632 353 G HN 0.562 nan 8.290 nan 0.000 0.537 354 E N 0.142 120.418 120.200 0.126 0.000 2.314 354 E HA 0.635 4.980 4.350 -0.009 0.000 0.262 354 E C 0.618 177.291 176.600 0.122 0.000 1.093 354 E CA -0.449 56.060 56.400 0.183 0.000 0.908 354 E CB 0.721 30.611 29.700 0.316 0.000 1.091 354 E HN 0.689 nan 8.360 nan 0.000 0.425 355 R N 0.131 120.705 120.500 0.123 0.000 2.739 355 R HA 0.319 4.654 4.340 -0.009 0.000 0.271 355 R C -1.165 175.091 176.300 -0.073 0.000 1.010 355 R CA -0.957 55.114 56.100 -0.048 0.000 0.897 355 R CB 1.046 31.385 30.300 0.066 0.000 1.236 355 R HN 0.485 nan 8.270 nan 0.000 0.466 356 D N 1.486 121.694 120.400 -0.320 0.000 2.529 356 D HA 0.512 5.146 4.640 -0.009 0.000 0.273 356 D C -0.683 175.597 176.300 -0.033 0.000 1.197 356 D CA -0.622 53.268 54.000 -0.183 0.000 1.070 356 D CB 1.160 41.733 40.800 -0.378 0.000 1.134 356 D HN 0.366 nan 8.370 nan 0.000 0.590 357 L N -0.721 120.456 121.223 -0.077 0.000 2.526 357 L HA 0.470 4.805 4.340 -0.009 0.000 0.263 357 L C -1.884 174.853 176.870 -0.222 0.000 0.943 357 L CA -0.654 54.057 54.840 -0.214 0.000 0.859 357 L CB 2.073 43.975 42.059 -0.261 0.000 1.313 357 L HN 0.288 nan 8.230 nan 0.000 0.406 358 V N 5.561 125.330 119.914 -0.243 0.000 2.409 358 V HA 0.637 4.751 4.120 -0.009 0.000 0.291 358 V C -0.342 175.583 176.094 -0.282 0.000 1.020 358 V CA -0.305 61.850 62.300 -0.242 0.000 0.848 358 V CB 1.581 33.290 31.823 -0.191 0.000 0.990 358 V HN 0.874 nan 8.190 nan 0.000 0.430 359 M N 7.201 126.582 119.600 -0.364 0.000 2.134 359 M HA 0.700 5.175 4.480 -0.009 0.000 0.310 359 M C -1.713 174.328 176.300 -0.432 0.000 0.966 359 M CA -0.508 54.543 55.300 -0.415 0.000 0.922 359 M CB 1.406 33.622 32.600 -0.641 0.000 1.537 359 M HN 0.550 nan 8.290 nan 0.000 0.424 360 L N 4.657 125.671 121.223 -0.349 0.000 2.409 360 L HA 0.688 5.023 4.340 -0.009 0.000 0.272 360 L C -1.703 174.950 176.870 -0.362 0.000 0.980 360 L CA 0.134 54.749 54.840 -0.375 0.000 0.826 360 L CB 1.956 43.818 42.059 -0.328 0.000 1.268 360 L HN 0.845 nan 8.230 nan 0.000 0.407 361 Q N 3.824 123.378 119.800 -0.411 0.000 2.271 361 Q HA 0.409 4.744 4.340 -0.009 0.000 0.268 361 Q C -1.645 174.131 176.000 -0.372 0.000 1.021 361 Q CA -0.679 54.933 55.803 -0.318 0.000 0.802 361 Q CB 1.428 30.033 28.738 -0.221 0.000 1.282 361 Q HN 0.733 nan 8.270 nan 0.000 0.431 362 H N 2.505 121.481 119.070 -0.157 0.000 2.472 362 H HA 0.447 4.998 4.556 -0.008 0.000 0.335 362 H C -0.798 174.297 175.328 -0.390 0.000 1.136 362 H CA -0.413 55.409 56.048 -0.377 0.000 1.264 362 H CB 1.814 31.434 29.762 -0.236 0.000 1.486 362 H HN 0.428 nan 8.280 nan 0.000 0.517 363 K N 2.683 122.757 120.400 -0.545 0.000 2.507 363 K HA 0.339 4.653 4.320 -0.009 0.000 0.251 363 K C -1.756 174.562 176.600 -0.470 0.000 0.943 363 K CA -0.585 55.530 56.287 -0.286 0.000 0.794 363 K CB 1.077 33.519 32.500 -0.096 0.000 1.188 363 K HN 0.269 nan 8.250 nan 0.000 0.428 364 F N 2.377 122.372 119.950 0.074 0.000 2.477 364 F HA 0.325 4.847 4.527 -0.009 0.000 0.335 364 F C 0.091 175.943 175.800 0.088 0.000 1.130 364 F CA -0.987 57.076 58.000 0.106 0.000 0.948 364 F CB 1.620 40.692 39.000 0.119 0.000 1.154 364 F HN 0.220 nan 8.300 nan 0.000 0.439 365 E N 4.612 124.958 120.200 0.243 0.000 2.089 365 E HA 0.429 4.774 4.350 -0.009 0.000 0.284 365 E C -0.352 176.354 176.600 0.176 0.000 1.023 365 E CA -0.107 56.396 56.400 0.172 0.000 0.819 365 E CB 1.530 31.308 29.700 0.130 0.000 1.076 365 E HN 0.548 nan 8.360 nan 0.000 0.396 366 I N 1.453 122.110 120.570 0.146 0.000 2.493 366 I HA 0.226 4.391 4.170 -0.009 0.000 0.298 366 I C 0.470 176.639 176.117 0.087 0.000 0.998 366 I CA -0.704 60.666 61.300 0.117 0.000 1.137 366 I CB 1.770 39.823 38.000 0.089 0.000 1.310 366 I HN 0.287 nan 8.210 nan 0.000 0.445 367 E N 6.135 126.383 120.200 0.081 0.000 2.101 367 E HA 0.250 4.595 4.350 -0.009 0.000 0.260 367 E C -0.861 175.772 176.600 0.056 0.000 0.897 367 E CA -0.704 55.735 56.400 0.065 0.000 0.744 367 E CB 0.702 30.441 29.700 0.064 0.000 1.140 367 E HN 0.513 nan 8.360 nan 0.000 0.419 368 N N 3.249 121.976 118.700 0.045 0.000 2.371 368 N HA -0.057 4.677 4.740 -0.009 0.000 0.243 368 N C 0.871 176.400 175.510 0.032 0.000 1.287 368 N CA 0.086 53.157 53.050 0.036 0.000 0.911 368 N CB 0.813 39.317 38.487 0.029 0.000 1.142 368 N HN 0.551 nan 8.380 nan 0.000 0.451 369 K N 0.579 120.995 120.400 0.027 0.000 2.113 369 K HA -0.194 4.120 4.320 -0.009 0.000 0.208 369 K C 0.351 176.962 176.600 0.019 0.000 1.047 369 K CA 1.688 57.988 56.287 0.022 0.000 0.928 369 K CB -0.043 32.468 32.500 0.017 0.000 0.716 369 K HN 0.587 nan 8.250 nan 0.000 0.446 370 D N -1.343 119.068 120.400 0.018 0.000 2.323 370 D HA 0.052 4.687 4.640 -0.009 0.000 0.239 370 D C 1.003 177.314 176.300 0.019 0.000 1.129 370 D CA 0.718 54.728 54.000 0.016 0.000 0.865 370 D CB 0.070 40.879 40.800 0.015 0.000 0.913 370 D HN 0.435 nan 8.370 nan 0.000 0.517 371 G N -0.360 108.453 108.800 0.022 0.000 2.267 371 G HA2 -0.331 3.624 3.960 -0.009 0.000 0.257 371 G HA3 -0.331 3.624 3.960 -0.009 0.000 0.257 371 G C 0.509 175.426 174.900 0.027 0.000 0.998 371 G CA 0.440 45.554 45.100 0.024 0.000 0.620 371 G HN 0.684 nan 8.290 nan 0.000 0.529 372 S N 0.104 115.820 115.700 0.026 0.000 2.576 372 S HA 0.604 5.068 4.470 -0.009 0.000 0.272 372 S C 0.716 175.337 174.600 0.035 0.000 1.352 372 S CA 0.391 58.608 58.200 0.028 0.000 1.021 372 S CB 0.477 63.692 63.200 0.025 0.000 0.887 372 S HN 0.569 nan 8.310 nan 0.000 0.542 373 R N 1.211 121.733 120.500 0.038 0.000 2.807 373 R HA 0.566 4.900 4.340 -0.009 0.000 0.276 373 R C -1.094 175.235 176.300 0.049 0.000 0.979 373 R CA -0.756 55.371 56.100 0.046 0.000 0.928 373 R CB 1.858 32.187 30.300 0.048 0.000 1.191 373 R HN 0.877 nan 8.270 nan 0.000 0.471 374 E N 0.119 120.355 120.200 0.060 0.000 2.388 374 E HA 0.306 4.651 4.350 -0.009 0.000 0.280 374 E C -1.539 175.113 176.600 0.087 0.000 1.019 374 E CA -0.924 55.515 56.400 0.064 0.000 0.806 374 E CB 1.894 31.626 29.700 0.054 0.000 1.246 374 E HN 0.283 nan 8.360 nan 0.000 0.443 375 T N 1.869 116.478 114.554 0.091 0.000 2.779 375 T HA 0.476 4.821 4.350 -0.009 0.000 0.280 375 T C -0.564 174.219 174.700 0.138 0.000 0.987 375 T CA -0.838 61.333 62.100 0.118 0.000 0.966 375 T CB 0.698 69.624 68.868 0.098 0.000 0.933 375 T HN 0.232 nan 8.240 nan 0.000 0.442 376 R N 2.117 122.741 120.500 0.206 0.000 2.637 376 R HA 0.690 5.025 4.340 -0.009 0.000 0.291 376 R C -0.187 176.325 176.300 0.353 0.000 0.963 376 R CA -0.730 55.512 56.100 0.235 0.000 0.901 376 R CB 1.988 32.394 30.300 0.176 0.000 1.160 376 R HN 0.789 nan 8.270 nan 0.000 0.457 377 T N -2.278 112.440 114.554 0.273 0.000 2.908 377 T HA 0.488 4.832 4.350 -0.009 0.000 0.290 377 T C -0.390 174.483 174.700 0.288 0.000 1.034 377 T CA -0.810 61.444 62.100 0.257 0.000 1.010 377 T CB 2.063 71.021 68.868 0.149 0.000 1.068 377 T HN 0.322 nan 8.240 nan 0.000 0.481 378 S N 0.827 116.712 115.700 0.308 0.000 2.707 378 S HA 0.686 5.151 4.470 -0.009 0.000 0.303 378 S C -1.059 173.631 174.600 0.150 0.000 1.132 378 S CA -0.573 57.806 58.200 0.298 0.000 1.046 378 S CB 0.627 64.154 63.200 0.544 0.000 1.004 378 S HN 0.837 nan 8.310 nan 0.000 0.483 379 S N 3.468 119.210 115.700 0.071 0.000 2.542 379 S HA 0.790 5.255 4.470 -0.009 0.000 0.293 379 S C -1.601 172.977 174.600 -0.036 0.000 1.089 379 S CA -0.687 57.517 58.200 0.006 0.000 0.961 379 S CB 1.697 64.953 63.200 0.094 0.000 1.062 379 S HN 0.721 nan 8.310 nan 0.000 0.483 380 L N 1.901 123.078 121.223 -0.077 0.000 2.482 380 L HA 0.694 5.029 4.340 -0.009 0.000 0.269 380 L C -1.546 175.284 176.870 -0.066 0.000 0.967 380 L CA -0.333 54.457 54.840 -0.083 0.000 0.851 380 L CB 1.236 43.210 42.059 -0.143 0.000 1.242 380 L HN 0.878 nan 8.230 nan 0.000 0.404 381 C N 4.851 124.154 119.300 0.005 0.000 2.356 381 C HA 0.774 5.229 4.460 -0.009 0.000 0.324 381 C C -0.578 174.414 174.990 0.003 0.000 1.167 381 C CA -0.228 58.799 59.018 0.014 0.000 1.420 381 C CB 0.184 28.046 27.740 0.203 0.000 2.036 381 C HN 0.985 nan 8.230 nan 0.000 0.435 382 E N 3.908 124.055 120.200 -0.088 0.000 2.272 382 E HA 0.557 4.902 4.350 -0.009 0.000 0.269 382 E C -1.688 174.851 176.600 -0.102 0.000 0.877 382 E CA -0.433 55.951 56.400 -0.027 0.000 0.755 382 E CB 1.254 30.953 29.700 -0.003 0.000 1.192 382 E HN 0.684 nan 8.360 nan 0.000 0.422 383 Y N 1.229 121.555 120.300 0.042 0.000 2.352 383 Y HA 0.524 5.068 4.550 -0.010 0.000 0.326 383 Y C 1.028 176.930 175.900 0.003 0.000 1.166 383 Y CA -0.054 58.066 58.100 0.034 0.000 1.182 383 Y CB 1.877 40.369 38.460 0.053 0.000 1.216 383 Y HN 0.628 nan 8.280 nan 0.000 0.474 384 G N 0.555 109.424 108.800 0.115 0.000 2.562 384 G HA2 0.508 4.462 3.960 -0.009 0.000 0.275 384 G HA3 0.508 4.462 3.960 -0.009 0.000 0.275 384 G C -0.784 174.144 174.900 0.046 0.000 1.196 384 G CA -0.611 44.511 45.100 0.037 0.000 0.908 384 G HN 0.831 nan 8.290 nan 0.000 0.524 385 A N 0.763 123.598 122.820 0.025 0.000 2.388 385 A HA 0.623 4.938 4.320 -0.009 0.000 0.257 385 A C -2.081 175.502 177.584 -0.002 0.000 1.095 385 A CA -1.044 51.000 52.037 0.011 0.000 0.791 385 A CB 0.142 19.139 19.000 -0.005 0.000 1.029 385 A HN 0.465 nan 8.150 nan 0.000 0.489 386 P HA 0.033 nan 4.420 nan 0.000 0.266 386 P C -0.192 177.119 177.300 0.018 0.000 1.195 386 P CA -0.075 63.032 63.100 0.013 0.000 0.768 386 P CB 0.237 31.948 31.700 0.018 0.000 0.838 387 I N 2.442 123.033 120.570 0.034 0.000 2.668 387 I HA 0.051 4.215 4.170 -0.009 0.000 0.285 387 I C 1.798 177.946 176.117 0.053 0.000 1.168 387 I CA 1.460 62.794 61.300 0.056 0.000 1.424 387 I CB -0.898 37.165 38.000 0.105 0.000 1.377 387 I HN 0.827 nan 8.210 nan 0.000 0.560 388 G N 4.614 113.442 108.800 0.047 0.000 2.232 388 G HA2 -0.293 3.662 3.960 -0.009 0.000 0.226 388 G HA3 -0.293 3.662 3.960 -0.009 0.000 0.226 388 G C 0.954 175.868 174.900 0.023 0.000 0.996 388 G CA 0.475 45.598 45.100 0.037 0.000 0.626 388 G HN 0.655 nan 8.290 nan 0.000 0.509 389 S N 0.168 115.878 115.700 0.017 0.000 2.496 389 S HA 0.390 4.855 4.470 -0.009 0.000 0.224 389 S C 2.381 176.976 174.600 -0.008 0.000 0.996 389 S CA 1.665 59.866 58.200 0.001 0.000 0.927 389 S CB 0.124 63.321 63.200 -0.005 0.000 0.774 389 S HN 2.428 nan 8.310 nan 0.000 0.524 390 G N 0.463 109.264 108.800 0.003 0.000 2.176 390 G HA2 -0.115 3.840 3.960 -0.009 0.000 0.253 390 G HA3 -0.115 3.840 3.960 -0.009 0.000 0.253 390 G C 0.425 175.302 174.900 -0.038 0.000 0.979 390 G CA -0.021 45.078 45.100 -0.003 0.000 0.641 390 G HN 1.082 nan 8.290 nan 0.000 0.530 391 G N -0.960 107.810 108.800 -0.051 0.000 2.580 391 G HA2 0.563 4.518 3.960 -0.009 0.000 0.278 391 G HA3 0.563 4.518 3.960 -0.009 0.000 0.278 391 G C -0.139 174.760 174.900 -0.002 0.000 1.212 391 G CA -0.692 44.334 45.100 -0.122 0.000 0.939 391 G HN 0.226 nan 8.290 nan 0.000 0.513 392 Y N 0.007 120.313 120.300 0.010 0.000 2.304 392 Y HA 0.373 4.917 4.550 -0.009 0.000 0.327 392 Y C 1.367 177.257 175.900 -0.017 0.000 1.209 392 Y CA -1.343 56.759 58.100 0.004 0.000 1.299 392 Y CB 0.858 39.319 38.460 0.002 0.000 1.249 392 Y HN 0.567 nan 8.280 nan 0.000 0.519 393 S N 0.454 116.239 115.700 0.141 0.000 2.614 393 S HA 0.456 4.921 4.470 -0.009 0.000 0.265 393 S C 1.174 175.787 174.600 0.022 0.000 1.303 393 S CA -0.346 57.854 58.200 0.001 0.000 1.000 393 S CB 1.162 64.316 63.200 -0.077 0.000 0.935 393 S HN 0.826 nan 8.310 nan 0.000 0.551 394 A N 1.267 124.070 122.820 -0.028 0.000 1.933 394 A HA -0.073 4.241 4.320 -0.009 0.000 0.218 394 A C 2.093 179.645 177.584 -0.052 0.000 1.175 394 A CA 1.876 53.897 52.037 -0.026 0.000 0.628 394 A CB -0.955 18.010 19.000 -0.058 0.000 0.814 394 A HN 0.896 nan 8.150 nan 0.000 0.444 395 M N 0.380 119.941 119.600 -0.065 0.000 2.086 395 M HA -0.040 4.435 4.480 -0.009 0.000 0.261 395 M C 2.175 178.438 176.300 -0.062 0.000 1.067 395 M CA 1.874 57.132 55.300 -0.072 0.000 1.116 395 M CB -0.745 31.843 32.600 -0.019 0.000 1.348 395 M HN 0.362 nan 8.290 nan 0.000 0.407 396 A N -0.051 122.753 122.820 -0.027 0.000 1.883 396 A HA -0.243 4.072 4.320 -0.009 0.000 0.217 396 A C 2.279 179.755 177.584 -0.180 0.000 1.186 396 A CA 2.263 54.261 52.037 -0.065 0.000 0.624 396 A CB -0.937 18.042 19.000 -0.036 0.000 0.822 396 A HN 0.644 nan 8.150 nan 0.000 0.444 397 K N -0.213 120.103 120.400 -0.140 0.000 2.002 397 K HA -0.075 4.239 4.320 -0.009 0.000 0.209 397 K C 1.680 178.196 176.600 -0.140 0.000 1.048 397 K CA 1.650 57.852 56.287 -0.142 0.000 0.930 397 K CB -0.357 32.187 32.500 0.072 0.000 0.714 397 K HN 0.455 nan 8.250 nan 0.000 0.438 398 L N 0.813 121.973 121.223 -0.105 0.000 2.551 398 L HA -0.063 4.272 4.340 -0.009 0.000 0.228 398 L C 1.838 178.626 176.870 -0.137 0.000 1.153 398 L CA 0.015 54.788 54.840 -0.112 0.000 0.851 398 L CB 0.157 42.152 42.059 -0.107 0.000 0.959 398 L HN 0.085 nan 8.230 nan 0.000 0.451 399 V N -0.944 118.881 119.914 -0.148 0.000 2.721 399 V HA 0.121 4.236 4.120 -0.009 0.000 0.236 399 V C 2.438 178.444 176.094 -0.146 0.000 1.116 399 V CA 1.276 63.489 62.300 -0.145 0.000 1.148 399 V CB -0.399 31.346 31.823 -0.129 0.000 0.886 399 V HN 0.375 nan 8.190 nan 0.000 0.490 400 G N 0.111 108.810 108.800 -0.168 0.000 2.422 400 G HA2 -0.158 3.797 3.960 -0.009 0.000 0.218 400 G HA3 -0.158 3.797 3.960 -0.009 0.000 0.218 400 G C 1.588 176.348 174.900 -0.233 0.000 1.140 400 G CA 1.378 46.363 45.100 -0.192 0.000 0.775 400 G HN 0.324 nan 8.290 nan 0.000 0.545 401 V N 1.640 121.385 119.914 -0.282 0.000 2.323 401 V HA -0.060 4.055 4.120 -0.009 0.000 0.244 401 V C 0.274 176.181 176.094 -0.311 0.000 1.041 401 V CA 1.866 63.941 62.300 -0.375 0.000 1.025 401 V CB -0.864 30.657 31.823 -0.504 0.000 0.656 401 V HN 0.240 nan 8.190 nan 0.000 0.451 402 P HA -0.160 nan 4.420 nan 0.000 0.216 402 P C 2.000 179.207 177.300 -0.156 0.000 1.150 402 P CA 1.540 64.543 63.100 -0.161 0.000 0.837 402 P CB -0.185 31.453 31.700 -0.104 0.000 0.786 403 C N -0.267 118.945 119.300 -0.146 0.000 2.432 403 C HA -0.077 4.378 4.460 -0.009 0.000 0.277 403 C C 2.805 177.716 174.990 -0.131 0.000 1.249 403 C CA 1.595 60.542 59.018 -0.119 0.000 1.725 403 C CB -1.661 26.018 27.740 -0.101 0.000 2.028 403 C HN 0.210 nan 8.230 nan 0.000 0.477 404 A N -0.146 122.579 122.820 -0.158 0.000 1.933 404 A HA -0.050 4.264 4.320 -0.009 0.000 0.218 404 A C 2.332 179.802 177.584 -0.189 0.000 1.175 404 A CA 2.201 54.150 52.037 -0.147 0.000 0.628 404 A CB -0.828 18.082 19.000 -0.149 0.000 0.814 404 A HN 0.497 nan 8.150 nan 0.000 0.444 405 V N -0.175 119.580 119.914 -0.264 0.000 2.343 405 V HA -0.240 3.875 4.120 -0.009 0.000 0.247 405 V C 3.042 178.816 176.094 -0.534 0.000 1.051 405 V CA 1.878 63.915 62.300 -0.437 0.000 1.036 405 V CB -1.194 30.367 31.823 -0.436 0.000 0.654 405 V HN 0.615 nan 8.190 nan 0.000 0.451 406 A N -0.285 122.367 122.820 -0.281 0.000 1.902 406 A HA -0.158 4.157 4.320 -0.009 0.000 0.217 406 A C 2.412 179.958 177.584 -0.063 0.000 1.181 406 A CA 2.023 53.987 52.037 -0.123 0.000 0.623 406 A CB -0.685 18.280 19.000 -0.057 0.000 0.818 406 A HN 0.321 nan 8.150 nan 0.000 0.443 407 V N 0.229 120.095 119.914 -0.081 0.000 2.287 407 V HA -0.310 3.805 4.120 -0.009 0.000 0.248 407 V C 2.480 178.568 176.094 -0.010 0.000 1.053 407 V CA 2.487 64.766 62.300 -0.035 0.000 1.027 407 V CB -0.679 31.121 31.823 -0.038 0.000 0.646 407 V HN 0.578 nan 8.190 nan 0.000 0.447 408 K N -0.811 119.559 120.400 -0.049 0.000 2.097 408 K HA -0.151 4.164 4.320 -0.009 0.000 0.206 408 K C 2.068 178.768 176.600 0.167 0.000 1.049 408 K CA 1.485 57.780 56.287 0.013 0.000 0.933 408 K CB -0.292 32.180 32.500 -0.047 0.000 0.717 408 K HN 0.318 nan 8.250 nan 0.000 0.442 409 F N 0.601 120.544 119.950 -0.013 0.000 2.234 409 F HA -0.112 4.410 4.527 -0.009 0.000 0.299 409 F C 2.234 178.000 175.800 -0.057 0.000 1.087 409 F CA 0.415 58.399 58.000 -0.026 0.000 1.340 409 F CB -0.832 38.154 39.000 -0.023 0.000 1.031 409 F HN -0.235 nan 8.300 nan 0.000 0.500 410 V N -0.032 119.950 119.914 0.114 0.000 2.453 410 V HA -0.240 3.875 4.120 -0.009 0.000 0.247 410 V C 2.472 178.518 176.094 -0.079 0.000 1.048 410 V CA 1.204 63.471 62.300 -0.055 0.000 1.049 410 V CB -0.635 31.123 31.823 -0.107 0.000 0.672 410 V HN 0.234 nan 8.190 nan 0.000 0.457 411 L N 1.019 122.251 121.223 0.016 0.000 2.093 411 L HA -0.135 4.200 4.340 -0.009 0.000 0.208 411 L C 2.046 178.945 176.870 0.049 0.000 1.085 411 L CA 1.802 56.671 54.840 0.047 0.000 0.755 411 L CB -0.608 41.489 42.059 0.065 0.000 0.904 411 L HN 0.563 nan 8.230 nan 0.000 0.435 412 D N -1.096 119.343 120.400 0.065 0.000 2.340 412 D HA 0.083 4.718 4.640 -0.009 0.000 0.217 412 D C 1.379 177.687 176.300 0.013 0.000 1.081 412 D CA 0.614 54.644 54.000 0.051 0.000 0.842 412 D CB 0.365 41.211 40.800 0.078 0.000 0.934 412 D HN 0.235 nan 8.370 nan 0.000 0.511 413 G N -0.467 108.328 108.800 -0.009 0.000 2.176 413 G HA2 -0.369 3.585 3.960 -0.009 0.000 0.253 413 G HA3 -0.369 3.585 3.960 -0.009 0.000 0.253 413 G C 1.231 176.085 174.900 -0.076 0.000 0.979 413 G CA 0.654 45.729 45.100 -0.042 0.000 0.641 413 G HN 0.355 nan 8.290 nan 0.000 0.530 414 T N 0.310 114.799 114.554 -0.109 0.000 2.788 414 T HA 0.091 4.435 4.350 -0.009 0.000 0.268 414 T C 1.285 175.875 174.700 -0.183 0.000 1.044 414 T CA 1.263 63.211 62.100 -0.254 0.000 1.139 414 T CB 0.045 68.519 68.868 -0.657 0.000 0.867 414 T HN 0.465 nan 8.240 nan 0.000 0.454 415 I N 2.013 122.534 120.570 -0.081 0.000 2.337 415 I HA 0.198 4.363 4.170 -0.009 0.000 0.285 415 I C 0.666 176.740 176.117 -0.071 0.000 1.041 415 I CA -0.296 60.976 61.300 -0.046 0.000 1.199 415 I CB 1.420 39.434 38.000 0.023 0.000 1.370 415 I HN 0.135 nan 8.210 nan 0.000 0.470 416 S N 1.482 117.142 115.700 -0.066 0.000 2.603 416 S HA 0.190 4.655 4.470 -0.009 0.000 0.232 416 S C 0.310 174.888 174.600 -0.036 0.000 1.016 416 S CA -0.557 57.607 58.200 -0.061 0.000 0.976 416 S CB 0.045 63.217 63.200 -0.047 0.000 0.921 416 S HN 0.441 nan 8.310 nan 0.000 0.516 417 D N 3.198 123.579 120.400 -0.031 0.000 2.443 417 D HA 0.284 4.918 4.640 -0.009 0.000 0.239 417 D C 0.282 176.581 176.300 -0.002 0.000 1.136 417 D CA 0.322 54.313 54.000 -0.015 0.000 0.879 417 D CB 0.536 41.325 40.800 -0.017 0.000 1.195 417 D HN 0.109 nan 8.370 nan 0.000 0.443 418 R N 0.806 121.314 120.500 0.014 0.000 2.573 418 R HA 0.780 5.115 4.340 -0.009 0.000 0.272 418 R C 0.833 177.149 176.300 0.027 0.000 1.009 418 R CA -0.721 55.400 56.100 0.035 0.000 1.059 418 R CB 0.825 31.152 30.300 0.046 0.000 1.112 418 R HN 0.680 nan 8.270 nan 0.000 0.517 419 G N -0.573 108.249 108.800 0.037 0.000 2.466 419 G HA2 -0.205 3.749 3.960 -0.009 0.000 0.316 419 G HA3 -0.205 3.749 3.960 -0.009 0.000 0.316 419 G C -1.377 173.538 174.900 0.024 0.000 1.270 419 G CA -0.643 44.473 45.100 0.027 0.000 0.982 419 G HN 0.376 nan 8.290 nan 0.000 0.506 420 V N 1.625 121.549 119.914 0.016 0.000 2.368 420 V HA 0.570 4.684 4.120 -0.009 0.000 0.266 420 V C 0.815 176.910 176.094 0.001 0.000 1.045 420 V CA -0.031 62.277 62.300 0.012 0.000 0.899 420 V CB 0.188 32.020 31.823 0.015 0.000 1.006 420 V HN 0.658 nan 8.190 nan 0.000 0.470 421 L N 4.053 125.274 121.223 -0.002 0.000 2.271 421 L HA 1.058 5.392 4.340 -0.009 0.000 0.265 421 L C 0.078 176.939 176.870 -0.015 0.000 1.013 421 L CA -0.789 54.045 54.840 -0.011 0.000 0.820 421 L CB 1.823 43.876 42.059 -0.009 0.000 1.352 421 L HN 0.622 nan 8.230 nan 0.000 0.443 422 A N -0.258 122.547 122.820 -0.024 0.000 2.593 422 A HA 0.792 5.107 4.320 -0.009 0.000 0.290 422 A C -2.743 174.825 177.584 -0.026 0.000 1.126 422 A CA -1.360 50.660 52.037 -0.028 0.000 0.695 422 A CB 1.491 20.452 19.000 -0.066 0.000 1.290 422 A HN 0.463 nan 8.150 nan 0.000 0.414 423 P HA 0.218 nan 4.420 nan 0.000 0.249 423 P C -0.203 177.089 177.300 -0.014 0.000 1.737 423 P CA 0.410 63.522 63.100 0.020 0.000 1.128 423 P CB -0.039 31.716 31.700 0.092 0.000 1.942 424 M N -0.047 119.535 119.600 -0.031 0.000 2.416 424 M HA 0.208 4.683 4.480 -0.009 0.000 0.337 424 M C -0.042 176.245 176.300 -0.023 0.000 1.074 424 M CA 0.162 55.446 55.300 -0.027 0.000 0.968 424 M CB -0.141 32.431 32.600 -0.048 0.000 1.472 424 M HN 0.079 nan 8.290 nan 0.000 0.539 425 N N 0.429 119.113 118.700 -0.026 0.000 2.397 425 N HA 0.159 4.893 4.740 -0.009 0.000 0.291 425 N C 0.624 176.110 175.510 -0.040 0.000 1.065 425 N CA 0.270 53.301 53.050 -0.032 0.000 0.884 425 N CB 1.778 40.247 38.487 -0.030 0.000 1.551 425 N HN 0.073 nan 8.380 nan 0.000 0.487 426 S N 2.937 118.608 115.700 -0.049 0.000 2.440 426 S HA -0.220 4.244 4.470 -0.009 0.000 0.240 426 S C 1.614 176.182 174.600 -0.055 0.000 1.014 426 S CA 1.213 59.377 58.200 -0.059 0.000 0.980 426 S CB -0.099 63.064 63.200 -0.062 0.000 0.775 426 S HN 0.739 nan 8.310 nan 0.000 0.499 427 K N 1.662 122.032 120.400 -0.050 0.000 2.103 427 K HA -0.116 4.199 4.320 -0.009 0.000 0.207 427 K C 2.045 178.604 176.600 -0.069 0.000 1.048 427 K CA 1.920 58.173 56.287 -0.058 0.000 0.930 427 K CB -0.341 32.129 32.500 -0.051 0.000 0.716 427 K HN 0.803 nan 8.250 nan 0.000 0.444 428 I N -3.938 116.603 120.570 -0.048 0.000 4.032 428 I HA 0.132 4.296 4.170 -0.009 0.000 0.313 428 I C 1.019 177.142 176.117 0.010 0.000 1.272 428 I CA -0.158 61.123 61.300 -0.033 0.000 1.307 428 I CB -0.081 37.917 38.000 -0.003 0.000 1.155 428 I HN -0.123 nan 8.210 nan 0.000 0.431 429 N N 2.351 121.046 118.700 -0.009 0.000 2.120 429 N HA -0.163 4.572 4.740 -0.009 0.000 0.188 429 N C 1.369 176.864 175.510 -0.026 0.000 1.024 429 N CA 1.819 54.861 53.050 -0.013 0.000 0.852 429 N CB -0.349 38.106 38.487 -0.053 0.000 1.003 429 N HN 0.396 nan 8.380 nan 0.000 0.424 430 D N 0.071 120.444 120.400 -0.045 0.000 2.097 430 D HA -0.065 4.570 4.640 -0.009 0.000 0.195 430 D C -0.651 175.654 176.300 0.007 0.000 0.989 430 D CA 1.134 55.108 54.000 -0.044 0.000 0.827 430 D CB -1.480 39.287 40.800 -0.054 0.000 0.966 430 D HN 0.294 nan 8.370 nan 0.000 0.456 431 P HA -0.057 nan 4.420 nan 0.000 0.216 431 P C 1.827 179.326 177.300 0.331 0.000 1.153 431 P CA 0.696 63.820 63.100 0.040 0.000 0.848 431 P CB 0.034 31.585 31.700 -0.248 0.000 0.787 432 L N -1.915 119.522 121.223 0.357 0.000 2.012 432 L HA -0.191 4.143 4.340 -0.009 0.000 0.210 432 L C 2.565 179.546 176.870 0.184 0.000 1.073 432 L CA 1.687 56.726 54.840 0.331 0.000 0.748 432 L CB -0.732 41.445 42.059 0.196 0.000 0.891 432 L HN -0.010 nan 8.230 nan 0.000 0.431 433 M N -0.721 118.944 119.600 0.109 0.000 2.132 433 M HA -0.230 4.244 4.480 -0.009 0.000 0.263 433 M C 2.389 178.771 176.300 0.137 0.000 1.065 433 M CA 1.606 56.962 55.300 0.093 0.000 1.122 433 M CB -0.327 32.232 32.600 -0.069 0.000 1.365 433 M HN 0.152 nan 8.290 nan 0.000 0.411 434 K N 0.595 121.067 120.400 0.120 0.000 2.026 434 K HA -0.248 4.066 4.320 -0.009 0.000 0.208 434 K C 1.859 178.546 176.600 0.144 0.000 1.048 434 K CA 1.929 58.286 56.287 0.116 0.000 0.929 434 K CB -0.018 32.536 32.500 0.090 0.000 0.713 434 K HN 0.109 nan 8.250 nan 0.000 0.439 435 E N 0.887 121.206 120.200 0.198 0.000 2.051 435 E HA -0.157 4.188 4.350 -0.009 0.000 0.192 435 E C 1.995 178.726 176.600 0.219 0.000 0.991 435 E CA 1.351 57.870 56.400 0.197 0.000 0.799 435 E CB -0.229 29.605 29.700 0.222 0.000 0.748 435 E HN 0.352 nan 8.360 nan 0.000 0.449 436 L N 0.367 121.724 121.223 0.224 0.000 2.046 436 L HA -0.182 4.153 4.340 -0.009 0.000 0.208 436 L C 2.715 179.732 176.870 0.245 0.000 1.077 436 L CA 1.740 56.741 54.840 0.269 0.000 0.747 436 L CB -0.468 41.694 42.059 0.171 0.000 0.896 436 L HN 0.171 nan 8.230 nan 0.000 0.432 437 K N 0.438 120.951 120.400 0.187 0.000 1.991 437 K HA -0.156 4.159 4.320 -0.009 0.000 0.207 437 K C 1.944 178.601 176.600 0.096 0.000 1.045 437 K CA 1.350 57.725 56.287 0.147 0.000 0.937 437 K CB 0.010 32.602 32.500 0.153 0.000 0.720 437 K HN 0.260 nan 8.250 nan 0.000 0.438 438 E N 0.290 120.534 120.200 0.073 0.000 2.106 438 E HA -0.180 4.165 4.350 -0.009 0.000 0.192 438 E C 1.989 178.562 176.600 -0.044 0.000 0.984 438 E CA 1.121 57.535 56.400 0.023 0.000 0.806 438 E CB 0.116 29.831 29.700 0.026 0.000 0.750 438 E HN 0.238 nan 8.360 nan 0.000 0.458 439 K N -0.463 119.874 120.400 -0.106 0.000 2.242 439 K HA -0.010 4.305 4.320 -0.009 0.000 0.200 439 K C 0.809 177.068 176.600 -0.568 0.000 1.050 439 K CA 0.600 56.659 56.287 -0.379 0.000 0.981 439 K CB 0.379 32.542 32.500 -0.562 0.000 0.795 439 K HN 0.104 nan 8.250 nan 0.000 0.477 440 Y N -1.374 118.949 120.300 0.038 0.000 2.453 440 Y HA 0.281 4.826 4.550 -0.009 0.000 0.247 440 Y C 1.010 176.934 175.900 0.040 0.000 1.124 440 Y CA 0.019 58.143 58.100 0.041 0.000 1.243 440 Y CB 1.587 40.073 38.460 0.042 0.000 1.213 440 Y HN 0.178 nan 8.280 nan 0.000 0.523 441 G N 1.463 110.347 108.800 0.140 0.000 2.153 441 G HA2 -0.309 3.646 3.960 -0.009 0.000 0.252 441 G HA3 -0.309 3.646 3.960 -0.009 0.000 0.252 441 G C -0.029 174.932 174.900 0.102 0.000 0.994 441 G CA 0.130 45.290 45.100 0.100 0.000 0.698 441 G HN 0.332 nan 8.290 nan 0.000 0.521 442 I N 1.246 121.897 120.570 0.134 0.000 2.342 442 I HA 0.572 4.737 4.170 -0.009 0.000 0.291 442 I C 0.450 176.615 176.117 0.080 0.000 1.010 442 I CA -0.079 61.276 61.300 0.091 0.000 1.308 442 I CB 1.034 39.091 38.000 0.095 0.000 1.400 442 I HN 0.546 nan 8.210 nan 0.000 0.488 443 E N 4.696 124.880 120.200 -0.027 0.000 2.398 443 E HA 0.369 4.714 4.350 -0.009 0.000 0.280 443 E C -1.930 174.410 176.600 -0.434 0.000 1.122 443 E CA -0.993 55.294 56.400 -0.188 0.000 0.873 443 E CB 1.089 30.780 29.700 -0.015 0.000 1.294 443 E HN 0.412 nan 8.360 nan 0.000 0.435 444 C N 1.151 119.854 119.300 -0.995 0.000 2.329 444 C HA 0.528 4.983 4.460 -0.009 0.000 0.329 444 C C -0.382 174.427 174.990 -0.302 0.000 1.275 444 C CA -0.599 58.056 59.018 -0.605 0.000 1.726 444 C CB 0.297 27.651 27.740 -0.645 0.000 2.291 444 C HN 0.495 nan 8.230 nan 0.000 0.514 445 K N 2.367 122.710 120.400 -0.094 0.000 2.211 445 K HA 0.359 4.673 4.320 -0.009 0.000 0.275 445 K C -0.064 176.574 176.600 0.063 0.000 1.024 445 K CA -0.078 56.210 56.287 0.003 0.000 0.887 445 K CB 1.245 33.757 32.500 0.020 0.000 1.084 445 K HN 0.677 nan 8.250 nan 0.000 0.463 446 E N 2.206 122.456 120.200 0.083 0.000 2.349 446 E HA 0.234 4.579 4.350 -0.009 0.000 0.262 446 E C -0.591 176.064 176.600 0.091 0.000 1.088 446 E CA -0.428 56.035 56.400 0.105 0.000 0.899 446 E CB 1.206 30.957 29.700 0.085 0.000 1.044 446 E HN 0.306 nan 8.360 nan 0.000 0.420 447 K N 0.670 121.132 120.400 0.104 0.000 2.583 447 K HA 0.180 4.495 4.320 -0.009 0.000 0.260 447 K C -1.882 174.777 176.600 0.098 0.000 0.931 447 K CA -0.478 55.864 56.287 0.092 0.000 0.849 447 K CB 1.627 34.187 32.500 0.101 0.000 1.347 447 K HN 0.274 nan 8.250 nan 0.000 0.425 448 V N 4.859 124.819 119.914 0.077 0.000 2.372 448 V HA 0.083 4.198 4.120 -0.009 0.000 0.261 448 V C 1.032 177.173 176.094 0.079 0.000 1.055 448 V CA -0.346 62.000 62.300 0.076 0.000 0.930 448 V CB 1.035 32.891 31.823 0.055 0.000 1.031 448 V HN 0.681 nan 8.190 nan 0.000 0.479 449 V N 3.887 123.857 119.914 0.092 0.000 3.129 449 V HA 0.335 4.450 4.120 -0.009 0.000 0.259 449 V C 0.943 177.081 176.094 0.074 0.000 1.116 449 V CA 1.462 63.816 62.300 0.090 0.000 1.127 449 V CB -0.428 31.457 31.823 0.103 0.000 0.742 449 V HN 0.967 nan 8.190 nan 0.000 0.474 450 A N 0.000 122.861 122.820 0.069 0.000 2.254 450 A HA 0.000 4.315 4.320 -0.009 0.000 0.244 450 A CA 0.000 52.071 52.037 0.057 0.000 0.836 450 A CB 0.000 19.032 19.000 0.054 0.000 0.831 450 A HN 0.000 nan 8.150 nan 0.000 0.486