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_G 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 0.000 177.584 177.584 0.000 0.000 1.274 2 A CA 0.000 52.039 52.037 0.003 0.000 0.836 2 A CB 0.000 19.006 19.000 0.009 0.000 0.831 3 T N 4.531 119.080 114.554 -0.007 0.000 2.829 3 T HA 0.216 4.566 4.350 0.000 0.000 0.293 3 T C 0.472 175.169 174.700 -0.005 0.000 0.970 3 T CA 0.295 62.385 62.100 -0.018 0.000 1.168 3 T CB 0.133 68.985 68.868 -0.026 0.000 0.911 3 T HN 0.478 nan 8.240 nan 0.000 0.535 4 K N 2.142 122.542 120.400 -0.000 0.000 2.098 4 K HA 0.534 4.854 4.320 0.000 0.000 0.257 4 K C 0.170 176.790 176.600 0.034 0.000 0.999 4 K CA -0.445 55.856 56.287 0.024 0.000 0.924 4 K CB 1.566 34.086 32.500 0.033 0.000 1.028 4 K HN 0.517 nan 8.250 nan 0.000 0.466 5 S N 0.584 116.326 115.700 0.071 0.000 2.571 5 S HA 0.540 5.010 4.470 0.000 0.000 0.284 5 S C -1.333 173.390 174.600 0.205 0.000 1.128 5 S CA -0.696 57.585 58.200 0.135 0.000 0.970 5 S CB 1.013 64.274 63.200 0.102 0.000 1.039 5 S HN 0.198 nan 8.310 nan 0.000 0.485 6 V N 4.659 124.681 119.914 0.180 0.000 2.604 6 V HA 0.586 4.707 4.120 0.000 0.000 0.305 6 V C -0.758 175.230 176.094 -0.175 0.000 1.043 6 V CA -0.851 61.479 62.300 0.049 0.000 0.888 6 V CB 1.732 33.566 31.823 0.019 0.000 0.995 6 V HN 0.798 nan 8.190 nan 0.000 0.429 7 L N 5.653 126.648 121.223 -0.379 0.000 2.262 7 L HA 0.596 4.937 4.340 0.000 0.000 0.288 7 L C -0.261 176.478 176.870 -0.218 0.000 1.035 7 L CA 0.027 54.536 54.840 -0.552 0.000 0.820 7 L CB 0.995 42.678 42.059 -0.626 0.000 1.204 7 L HN 0.804 nan 8.230 nan 0.000 0.424 8 M N 6.483 125.992 119.600 -0.152 0.000 2.069 8 M HA 0.397 4.877 4.480 0.000 0.000 0.349 8 M C -1.491 174.772 176.300 -0.062 0.000 1.194 8 M CA -0.395 54.859 55.300 -0.077 0.000 1.081 8 M CB 0.406 32.976 32.600 -0.049 0.000 1.500 8 M HN 0.563 nan 8.290 nan 0.000 0.438 9 L N 6.079 127.278 121.223 -0.041 0.000 2.315 9 L HA 0.722 5.062 4.340 0.000 0.000 0.283 9 L C 0.584 177.452 176.870 -0.003 0.000 1.089 9 L CA -0.218 54.605 54.840 -0.029 0.000 0.833 9 L CB 0.483 42.534 42.059 -0.014 0.000 1.170 9 L HN 1.000 nan 8.230 nan 0.000 0.442 10 G N 2.126 110.918 108.800 -0.015 0.000 2.640 10 G HA2 0.001 3.961 3.960 0.000 0.000 0.686 10 G HA3 0.001 3.961 3.960 0.000 0.000 0.686 10 G C -0.220 174.677 174.900 -0.005 0.000 1.229 10 G CA -0.256 44.846 45.100 0.003 0.000 0.796 10 G HN 0.743 nan 8.290 nan 0.000 0.654 11 S N 0.019 115.713 115.700 -0.009 0.000 3.082 11 S HA 0.615 5.085 4.470 0.000 0.000 0.253 11 S C 1.085 175.664 174.600 -0.034 0.000 0.961 11 S CA 0.844 59.032 58.200 -0.020 0.000 1.129 11 S CB 0.326 63.509 63.200 -0.028 0.000 1.083 11 S HN 2.063 nan 8.310 nan 0.000 0.605 12 G N 1.188 109.979 108.800 -0.015 0.000 2.504 12 G HA2 0.486 4.446 3.960 0.000 0.000 0.257 12 G HA3 0.486 4.446 3.960 0.000 0.000 0.257 12 G C 0.486 175.384 174.900 -0.002 0.000 1.451 12 G CA -0.763 44.308 45.100 -0.049 0.000 1.059 12 G HN 0.146 nan 8.290 nan 0.000 0.550 13 F N -0.102 119.892 119.950 0.073 0.000 2.063 13 F HA -0.223 4.304 4.527 -0.000 0.000 0.297 13 F C 2.820 178.650 175.800 0.049 0.000 1.099 13 F CA 2.372 60.425 58.000 0.089 0.000 1.220 13 F CB -0.685 38.410 39.000 0.159 0.000 0.972 13 F HN 0.123 nan 8.300 nan 0.000 0.487 14 V N -2.389 117.675 119.914 0.250 0.000 3.633 14 V HA 0.050 4.170 4.120 0.000 0.000 0.283 14 V C 1.691 177.781 176.094 -0.006 0.000 1.305 14 V CA 1.097 63.449 62.300 0.087 0.000 1.153 14 V CB -1.174 30.687 31.823 0.064 0.000 0.950 14 V HN 0.481 nan 8.190 nan 0.000 0.432 15 T N -1.500 113.060 114.554 0.009 0.000 2.896 15 T HA -0.096 4.254 4.350 0.000 0.000 0.263 15 T C 1.946 176.609 174.700 -0.062 0.000 1.050 15 T CA 1.132 63.217 62.100 -0.026 0.000 1.140 15 T CB -0.316 68.549 68.868 -0.006 0.000 0.877 15 T HN 0.437 nan 8.240 nan 0.000 0.457 16 R N 2.820 123.285 120.500 -0.059 0.000 2.096 16 R HA 0.008 4.348 4.340 0.000 0.000 0.240 16 R C -0.810 175.408 176.300 -0.137 0.000 1.139 16 R CA 1.594 57.666 56.100 -0.047 0.000 0.952 16 R CB -1.682 28.637 30.300 0.031 0.000 0.854 16 R HN 0.364 nan 8.270 nan 0.000 0.436 17 P HA -0.046 nan 4.420 nan 0.000 0.217 17 P C 0.897 178.053 177.300 -0.240 0.000 1.150 17 P CA 1.737 64.484 63.100 -0.589 0.000 0.832 17 P CB -0.087 31.055 31.700 -0.929 0.000 0.787 18 T N -0.091 114.350 114.554 -0.187 0.000 2.777 18 T HA -0.128 4.222 4.350 0.000 0.000 0.266 18 T C 1.670 176.336 174.700 -0.057 0.000 1.040 18 T CA 0.945 62.974 62.100 -0.118 0.000 1.141 18 T CB -0.936 67.874 68.868 -0.096 0.000 0.868 18 T HN 0.003 nan 8.240 nan 0.000 0.444 19 L N 1.639 122.840 121.223 -0.036 0.000 2.046 19 L HA -0.090 4.250 4.340 0.000 0.000 0.208 19 L C 1.830 178.721 176.870 0.036 0.000 1.077 19 L CA 1.883 56.726 54.840 0.005 0.000 0.747 19 L CB -0.746 41.321 42.059 0.013 0.000 0.896 19 L HN 0.059 nan 8.230 nan 0.000 0.432 20 D N -0.747 119.683 120.400 0.051 0.000 2.084 20 D HA -0.170 4.470 4.640 0.000 0.000 0.194 20 D C 2.332 178.691 176.300 0.097 0.000 0.990 20 D CA 1.806 55.869 54.000 0.104 0.000 0.826 20 D CB -0.447 40.471 40.800 0.197 0.000 0.971 20 D HN 0.261 nan 8.370 nan 0.000 0.453 21 V N 1.055 121.009 119.914 0.065 0.000 2.343 21 V HA -0.215 3.905 4.120 0.000 0.000 0.247 21 V C 2.618 178.748 176.094 0.060 0.000 1.051 21 V CA 1.189 63.533 62.300 0.072 0.000 1.036 21 V CB -0.465 31.355 31.823 -0.005 0.000 0.654 21 V HN 0.202 nan 8.190 nan 0.000 0.451 22 L N 0.422 121.663 121.223 0.031 0.000 2.027 22 L HA -0.144 4.196 4.340 0.000 0.000 0.206 22 L C 2.839 179.741 176.870 0.053 0.000 1.074 22 L CA 2.108 56.966 54.840 0.030 0.000 0.745 22 L CB -1.252 40.816 42.059 0.014 0.000 0.898 22 L HN 0.565 nan 8.230 nan 0.000 0.433 23 T N -4.225 110.378 114.554 0.081 0.000 2.915 23 T HA -0.155 4.195 4.350 0.000 0.000 0.269 23 T C 1.369 176.164 174.700 0.159 0.000 1.071 23 T CA 1.145 63.329 62.100 0.140 0.000 1.132 23 T CB -0.346 68.621 68.868 0.165 0.000 0.878 23 T HN 0.156 nan 8.240 nan 0.000 0.479 24 D N 1.191 121.663 120.400 0.119 0.000 2.371 24 D HA 0.096 4.736 4.640 0.000 0.000 0.221 24 D C 1.490 177.843 176.300 0.088 0.000 0.986 24 D CA 0.433 54.501 54.000 0.113 0.000 0.899 24 D CB -0.073 40.794 40.800 0.112 0.000 0.902 24 D HN 0.424 nan 8.370 nan 0.000 0.530 25 S N -1.124 114.616 115.700 0.066 0.000 2.557 25 S HA 0.318 4.788 4.470 0.000 0.000 0.223 25 S C 1.488 176.085 174.600 -0.005 0.000 0.969 25 S CA 0.272 58.495 58.200 0.039 0.000 0.927 25 S CB 1.072 64.296 63.200 0.039 0.000 0.806 25 S HN 0.350 nan 8.310 nan 0.000 0.489 26 G N 1.880 110.656 108.800 -0.040 0.000 2.148 26 G HA2 -0.248 3.712 3.960 0.000 0.000 0.254 26 G HA3 -0.248 3.712 3.960 0.000 0.000 0.254 26 G C 0.019 174.769 174.900 -0.249 0.000 0.981 26 G CA -0.133 44.838 45.100 -0.214 0.000 0.670 26 G HN 0.523 nan 8.290 nan 0.000 0.528 27 I N 1.023 121.526 120.570 -0.112 0.000 2.371 27 I HA 0.259 4.430 4.170 0.000 0.000 0.290 27 I C 0.840 176.938 176.117 -0.032 0.000 1.028 27 I CA -0.504 60.761 61.300 -0.058 0.000 1.345 27 I CB 1.024 39.023 38.000 -0.002 0.000 1.407 27 I HN -0.050 nan 8.210 nan 0.000 0.501 28 K N 5.153 125.547 120.400 -0.010 0.000 2.298 28 K HA 0.468 4.788 4.320 0.000 0.000 0.280 28 K C -0.944 175.714 176.600 0.096 0.000 1.032 28 K CA -0.354 55.972 56.287 0.066 0.000 0.958 28 K CB 1.373 33.915 32.500 0.071 0.000 0.978 28 K HN 0.312 nan 8.250 nan 0.000 0.472 29 V N 2.435 122.411 119.914 0.103 0.000 2.577 29 V HA 0.156 4.276 4.120 0.000 0.000 0.303 29 V C -0.406 175.725 176.094 0.061 0.000 1.042 29 V CA -0.888 61.452 62.300 0.067 0.000 0.872 29 V CB 2.038 33.886 31.823 0.041 0.000 0.998 29 V HN 0.749 nan 8.190 nan 0.000 0.423 30 T N 4.422 118.989 114.554 0.022 0.000 2.733 30 T HA 0.431 4.781 4.350 0.000 0.000 0.294 30 T C -0.112 174.562 174.700 -0.043 0.000 0.956 30 T CA -0.204 61.907 62.100 0.019 0.000 0.987 30 T CB 1.190 70.090 68.868 0.053 0.000 0.920 30 T HN 0.367 nan 8.240 nan 0.000 0.470 31 V N 3.588 123.493 119.914 -0.014 0.000 2.385 31 V HA 0.681 4.801 4.120 0.000 0.000 0.269 31 V C 0.285 176.362 176.094 -0.027 0.000 1.043 31 V CA -0.593 61.693 62.300 -0.023 0.000 0.906 31 V CB 0.627 32.445 31.823 -0.009 0.000 0.995 31 V HN 1.035 nan 8.190 nan 0.000 0.467 32 A N 5.075 127.871 122.820 -0.041 0.000 2.374 32 A HA 0.911 5.232 4.320 0.000 0.000 0.305 32 A C -0.412 177.143 177.584 -0.049 0.000 1.053 32 A CA -0.360 51.652 52.037 -0.042 0.000 0.726 32 A CB 1.525 20.495 19.000 -0.049 0.000 1.229 32 A HN 1.326 nan 8.150 nan 0.000 0.431 33 C N 0.326 119.597 119.300 -0.049 0.000 3.314 33 C HA 0.642 5.102 4.460 0.000 0.000 0.344 33 C C 1.237 176.192 174.990 -0.059 0.000 1.461 33 C CA -0.795 58.186 59.018 -0.061 0.000 1.249 33 C CB 0.810 28.521 27.740 -0.049 0.000 1.632 33 C HN 1.025 nan 8.230 nan 0.000 0.452 34 R N 0.376 120.835 120.500 -0.068 0.000 2.073 34 R HA 0.014 4.354 4.340 0.000 0.000 0.234 34 R C 0.547 176.823 176.300 -0.041 0.000 1.134 34 R CA 1.691 57.756 56.100 -0.058 0.000 0.952 34 R CB -0.516 29.748 30.300 -0.061 0.000 0.850 34 R HN 0.847 nan 8.270 nan 0.000 0.433 35 T N 2.439 116.970 114.554 -0.038 0.000 2.782 35 T HA 0.069 4.419 4.350 0.000 0.000 0.298 35 T C 1.041 175.725 174.700 -0.027 0.000 0.944 35 T CA -0.273 61.809 62.100 -0.030 0.000 1.001 35 T CB 1.063 69.913 68.868 -0.031 0.000 0.932 35 T HN 0.045 nan 8.240 nan 0.000 0.524 36 L N 3.306 124.515 121.223 -0.022 0.000 2.051 36 L HA -0.139 4.202 4.340 0.000 0.000 0.214 36 L C 2.372 179.232 176.870 -0.016 0.000 1.076 36 L CA 1.992 56.821 54.840 -0.017 0.000 0.758 36 L CB -0.409 41.642 42.059 -0.013 0.000 0.890 36 L HN 0.504 nan 8.230 nan 0.000 0.433 37 E N -0.605 119.585 120.200 -0.016 0.000 2.118 37 E HA -0.163 4.187 4.350 0.000 0.000 0.195 37 E C 2.224 178.813 176.600 -0.019 0.000 0.992 37 E CA 1.516 57.907 56.400 -0.015 0.000 0.804 37 E CB -0.263 29.428 29.700 -0.015 0.000 0.741 37 E HN 0.604 nan 8.360 nan 0.000 0.458 38 S N -0.307 115.378 115.700 -0.025 0.000 2.383 38 S HA -0.073 4.397 4.470 0.000 0.000 0.227 38 S C 1.971 176.555 174.600 -0.027 0.000 1.026 38 S CA 0.856 59.037 58.200 -0.032 0.000 0.981 38 S CB -0.276 62.899 63.200 -0.042 0.000 0.818 38 S HN 0.470 nan 8.310 nan 0.000 0.472 39 A N 1.892 124.698 122.820 -0.023 0.000 1.898 39 A HA -0.087 4.233 4.320 0.000 0.000 0.216 39 A C 2.046 179.624 177.584 -0.010 0.000 1.181 39 A CA 1.321 53.348 52.037 -0.017 0.000 0.620 39 A CB -0.383 18.607 19.000 -0.016 0.000 0.819 39 A HN 0.410 nan 8.150 nan 0.000 0.442 40 K N -0.335 120.060 120.400 -0.009 0.000 2.057 40 K HA -0.161 4.159 4.320 0.000 0.000 0.207 40 K C 2.216 178.815 176.600 -0.003 0.000 1.049 40 K CA 1.622 57.907 56.287 -0.004 0.000 0.931 40 K CB -0.163 32.335 32.500 -0.004 0.000 0.714 40 K HN 0.498 nan 8.250 nan 0.000 0.440 41 K N 1.129 121.525 120.400 -0.007 0.000 2.103 41 K HA -0.171 4.150 4.320 0.000 0.000 0.207 41 K C 2.146 178.746 176.600 -0.001 0.000 1.048 41 K CA 1.029 57.312 56.287 -0.005 0.000 0.930 41 K CB -0.065 32.428 32.500 -0.012 0.000 0.716 41 K HN 0.009 nan 8.250 nan 0.000 0.444 42 L N 0.794 122.014 121.223 -0.004 0.000 2.056 42 L HA -0.102 4.238 4.340 0.000 0.000 0.207 42 L C 2.031 178.909 176.870 0.013 0.000 1.078 42 L CA 2.032 56.874 54.840 0.003 0.000 0.749 42 L CB -0.272 41.784 42.059 -0.005 0.000 0.901 42 L HN 0.284 nan 8.230 nan 0.000 0.433 43 S N -0.633 115.073 115.700 0.010 0.000 2.548 43 S HA 0.319 4.789 4.470 0.000 0.000 0.215 43 S C 1.120 175.728 174.600 0.012 0.000 0.976 43 S CA -0.035 58.174 58.200 0.015 0.000 0.908 43 S CB -0.681 62.527 63.200 0.014 0.000 0.781 43 S HN 0.386 nan 8.310 nan 0.000 0.519 44 A N 1.302 124.127 122.820 0.009 0.000 2.561 44 A HA 0.475 4.795 4.320 0.000 0.000 0.251 44 A C 1.592 179.181 177.584 0.007 0.000 1.062 44 A CA 0.371 52.411 52.037 0.007 0.000 0.761 44 A CB -1.278 17.726 19.000 0.006 0.000 0.986 44 A HN 1.597 nan 8.150 nan 0.000 0.510 45 G N 1.327 110.127 108.800 0.001 0.000 2.184 45 G HA2 -0.192 3.768 3.960 0.000 0.000 0.264 45 G HA3 -0.192 3.768 3.960 0.000 0.000 0.264 45 G C 0.220 175.117 174.900 -0.005 0.000 0.975 45 G CA 0.232 45.330 45.100 -0.003 0.000 0.642 45 G HN 1.468 nan 8.290 nan 0.000 0.536 46 V N 1.739 121.654 119.914 0.001 0.000 2.406 46 V HA 0.389 4.509 4.120 0.000 0.000 0.272 46 V C 0.892 176.973 176.094 -0.022 0.000 1.043 46 V CA -0.318 61.986 62.300 0.006 0.000 0.915 46 V CB 1.585 33.425 31.823 0.029 0.000 0.988 46 V HN 0.510 nan 8.190 nan 0.000 0.466 47 Q N 3.959 123.719 119.800 -0.067 0.000 2.361 47 Q HA 0.032 4.372 4.340 0.000 0.000 0.276 47 Q C 0.458 176.363 176.000 -0.159 0.000 1.022 47 Q CA 0.123 55.791 55.803 -0.225 0.000 0.898 47 Q CB 0.151 28.672 28.738 -0.362 0.000 1.246 47 Q HN 0.892 nan 8.270 nan 0.000 0.410 48 H N -0.465 118.621 119.070 0.027 0.000 3.080 48 H HA -0.158 4.398 4.556 0.000 0.000 0.254 48 H C -0.675 174.673 175.328 0.034 0.000 1.179 48 H CA 1.067 57.133 56.048 0.030 0.000 1.144 48 H CB -2.119 27.663 29.762 0.033 0.000 1.261 48 H HN 0.579 nan 8.280 nan 0.000 0.333 49 S N -0.134 115.624 115.700 0.097 0.000 2.537 49 S HA 0.729 5.199 4.470 0.000 0.000 0.301 49 S C 0.244 174.877 174.600 0.054 0.000 1.092 49 S CA -0.361 57.884 58.200 0.074 0.000 1.048 49 S CB 3.468 66.699 63.200 0.051 0.000 1.053 49 S HN 0.213 nan 8.310 nan 0.000 0.501 50 T N 4.119 118.706 114.554 0.055 0.000 2.890 50 T HA 0.549 4.899 4.350 0.000 0.000 0.295 50 T C -3.006 171.714 174.700 0.033 0.000 0.993 50 T CA -1.037 61.090 62.100 0.046 0.000 0.979 50 T CB 1.812 70.718 68.868 0.064 0.000 0.967 50 T HN 0.591 nan 8.240 nan 0.000 0.441 51 P HA 0.637 nan 4.420 nan 0.000 0.290 51 P C -0.846 176.459 177.300 0.009 0.000 1.276 51 P CA -0.648 62.458 63.100 0.010 0.000 0.808 51 P CB 1.034 32.737 31.700 0.005 0.000 0.966 52 I N -1.417 119.154 120.570 0.002 0.000 3.102 52 I HA 0.591 4.762 4.170 0.000 0.000 0.310 52 I C -0.899 175.211 176.117 -0.011 0.000 1.246 52 I CA -1.156 60.145 61.300 0.001 0.000 0.979 52 I CB 2.304 40.311 38.000 0.011 0.000 1.267 52 I HN 0.150 nan 8.210 nan 0.000 0.451 53 S N 3.249 118.942 115.700 -0.012 0.000 2.442 53 S HA 0.808 5.279 4.470 0.000 0.000 0.297 53 S C -0.960 173.624 174.600 -0.026 0.000 1.131 53 S CA -0.421 57.765 58.200 -0.022 0.000 1.092 53 S CB 0.808 63.996 63.200 -0.020 0.000 0.998 53 S HN 0.629 nan 8.310 nan 0.000 0.478 54 L N 4.449 125.647 121.223 -0.041 0.000 2.565 54 L HA 0.592 4.932 4.340 0.000 0.000 0.261 54 L C -1.842 174.981 176.870 -0.080 0.000 0.932 54 L CA -0.292 54.519 54.840 -0.049 0.000 0.878 54 L CB 2.280 44.313 42.059 -0.044 0.000 1.333 54 L HN 0.633 nan 8.230 nan 0.000 0.409 55 D N 3.010 123.359 120.400 -0.085 0.000 2.381 55 D HA 0.252 4.892 4.640 0.000 0.000 0.235 55 D C 1.106 177.319 176.300 -0.145 0.000 1.068 55 D CA -0.124 53.800 54.000 -0.128 0.000 0.832 55 D CB 1.954 42.698 40.800 -0.093 0.000 1.101 55 D HN 0.487 nan 8.370 nan 0.000 0.515 56 V N 2.335 122.107 119.914 -0.237 0.000 3.026 56 V HA -0.118 4.002 4.120 0.000 0.000 0.265 56 V C 1.302 177.317 176.094 -0.131 0.000 1.121 56 V CA 1.046 63.224 62.300 -0.203 0.000 1.142 56 V CB -0.519 31.126 31.823 -0.295 0.000 0.730 56 V HN 0.430 nan 8.190 nan 0.000 0.503 57 N N 0.754 119.377 118.700 -0.129 0.000 2.457 57 N HA -0.054 4.686 4.740 0.000 0.000 0.180 57 N C 0.701 176.207 175.510 -0.007 0.000 1.050 57 N CA 1.031 54.069 53.050 -0.020 0.000 0.906 57 N CB -0.222 38.270 38.487 0.009 0.000 0.968 57 N HN 0.613 nan 8.380 nan 0.000 0.445 58 D N 1.688 122.072 120.400 -0.027 0.000 2.453 58 D HA 0.029 4.669 4.640 0.000 0.000 0.223 58 D C 0.396 176.692 176.300 -0.007 0.000 1.183 58 D CA -0.249 53.743 54.000 -0.014 0.000 0.933 58 D CB 0.441 41.229 40.800 -0.021 0.000 1.038 58 D HN -0.010 nan 8.370 nan 0.000 0.513 59 D N 2.893 123.296 120.400 0.005 0.000 2.116 59 D HA -0.223 4.417 4.640 0.000 0.000 0.193 59 D C 1.742 178.046 176.300 0.008 0.000 0.998 59 D CA 1.470 55.477 54.000 0.011 0.000 0.836 59 D CB 0.014 40.824 40.800 0.016 0.000 0.951 59 D HN 0.558 nan 8.370 nan 0.000 0.449 60 A N 1.326 124.149 122.820 0.006 0.000 1.883 60 A HA -0.084 4.236 4.320 0.000 0.000 0.217 60 A C 2.392 179.979 177.584 0.005 0.000 1.186 60 A CA 2.600 54.641 52.037 0.005 0.000 0.624 60 A CB -0.816 18.186 19.000 0.004 0.000 0.822 60 A HN 0.265 nan 8.150 nan 0.000 0.444 61 A N -0.662 122.158 122.820 0.001 0.000 1.902 61 A HA -0.031 4.289 4.320 0.000 0.000 0.217 61 A C 2.153 179.739 177.584 0.003 0.000 1.181 61 A CA 1.782 53.819 52.037 -0.000 0.000 0.623 61 A CB -0.653 18.342 19.000 -0.008 0.000 0.818 61 A HN 0.716 nan 8.150 nan 0.000 0.443 62 L N 0.155 121.377 121.223 -0.002 0.000 2.017 62 L HA -0.168 4.173 4.340 0.000 0.000 0.208 62 L C 1.672 178.551 176.870 0.016 0.000 1.073 62 L CA 2.559 57.399 54.840 0.001 0.000 0.745 62 L CB -0.744 41.312 42.059 -0.005 0.000 0.894 62 L HN 0.336 nan 8.230 nan 0.000 0.432 63 D N -0.065 120.344 120.400 0.016 0.000 2.123 63 D HA -0.171 4.469 4.640 0.000 0.000 0.196 63 D C 2.203 178.517 176.300 0.024 0.000 0.992 63 D CA 1.613 55.624 54.000 0.019 0.000 0.833 63 D CB -0.260 40.549 40.800 0.014 0.000 0.954 63 D HN 0.504 nan 8.370 nan 0.000 0.455 64 A N 0.652 123.485 122.820 0.020 0.000 1.902 64 A HA -0.214 4.106 4.320 0.000 0.000 0.217 64 A C 2.156 179.763 177.584 0.038 0.000 1.181 64 A CA 1.891 53.941 52.037 0.021 0.000 0.623 64 A CB -0.447 18.562 19.000 0.014 0.000 0.818 64 A HN 0.134 nan 8.150 nan 0.000 0.443 65 E N -0.282 119.951 120.200 0.056 0.000 2.072 65 E HA -0.070 4.281 4.350 0.000 0.000 0.190 65 E C 1.852 178.565 176.600 0.189 0.000 0.982 65 E CA 1.247 57.714 56.400 0.113 0.000 0.803 65 E CB -0.383 29.371 29.700 0.090 0.000 0.755 65 E HN 0.205 nan 8.360 nan 0.000 0.453 66 V N 1.036 121.021 119.914 0.118 0.000 2.332 66 V HA -0.303 3.817 4.120 0.000 0.000 0.248 66 V C 2.333 178.501 176.094 0.124 0.000 1.055 66 V CA 1.888 64.262 62.300 0.124 0.000 1.038 66 V CB -0.970 30.886 31.823 0.055 0.000 0.651 66 V HN 0.449 nan 8.190 nan 0.000 0.450 67 A N -0.523 122.336 122.820 0.065 0.000 2.076 67 A HA -0.217 4.103 4.320 0.000 0.000 0.220 67 A C 2.140 179.719 177.584 -0.008 0.000 1.160 67 A CA 1.635 53.686 52.037 0.023 0.000 0.653 67 A CB -0.397 18.608 19.000 0.007 0.000 0.801 67 A HN 0.610 nan 8.150 nan 0.000 0.455 68 K N -0.963 119.421 120.400 -0.027 0.000 2.444 68 K HA 0.109 4.429 4.320 0.000 0.000 0.193 68 K C -0.335 175.986 176.600 -0.466 0.000 1.024 68 K CA 0.285 56.433 56.287 -0.232 0.000 1.077 68 K CB 0.047 32.357 32.500 -0.316 0.000 0.833 68 K HN 0.693 nan 8.250 nan 0.000 0.517 69 H N -1.084 117.986 119.070 0.001 0.000 2.864 69 H HA 0.190 4.747 4.556 0.001 0.000 0.354 69 H C 0.162 175.493 175.328 0.005 0.000 1.208 69 H CA -0.832 55.221 56.048 0.007 0.000 1.191 69 H CB 1.268 31.037 29.762 0.011 0.000 1.889 69 H HN -0.158 nan 8.280 nan 0.000 0.574 70 D N 0.002 120.495 120.400 0.154 0.000 2.271 70 D HA 0.049 4.689 4.640 0.000 0.000 0.206 70 D C 0.044 176.413 176.300 0.115 0.000 0.967 70 D CA 0.801 54.862 54.000 0.102 0.000 0.867 70 D CB 0.549 41.413 40.800 0.107 0.000 0.960 70 D HN 0.164 nan 8.370 nan 0.000 0.509 71 L N -1.323 119.977 121.223 0.127 0.000 2.582 71 L HA 0.475 4.816 4.340 0.000 0.000 0.257 71 L C -1.692 175.209 176.870 0.052 0.000 0.974 71 L CA -1.142 53.764 54.840 0.109 0.000 0.851 71 L CB 1.971 44.122 42.059 0.155 0.000 1.424 71 L HN -0.320 nan 8.230 nan 0.000 0.412 72 V N 3.210 123.145 119.914 0.034 0.000 2.495 72 V HA 0.587 4.707 4.120 0.000 0.000 0.298 72 V C 0.056 176.148 176.094 -0.004 0.000 1.031 72 V CA -0.385 61.910 62.300 -0.008 0.000 0.871 72 V CB 1.548 33.370 31.823 -0.002 0.000 0.988 72 V HN 0.700 nan 8.190 nan 0.000 0.432 73 I N 2.796 123.352 120.570 -0.022 0.000 2.336 73 I HA 0.368 4.538 4.170 0.000 0.000 0.292 73 I C 0.356 176.475 176.117 0.004 0.000 0.991 73 I CA -0.108 61.182 61.300 -0.016 0.000 1.227 73 I CB 1.804 39.790 38.000 -0.023 0.000 1.366 73 I HN 0.571 nan 8.210 nan 0.000 0.466 74 S N 7.506 123.217 115.700 0.017 0.000 2.665 74 S HA 0.454 4.924 4.470 0.000 0.000 0.230 74 S C -0.043 174.663 174.600 0.177 0.000 1.326 74 S CA -0.583 57.681 58.200 0.107 0.000 1.055 74 S CB -0.231 63.057 63.200 0.146 0.000 1.178 74 S HN 0.491 nan 8.310 nan 0.000 0.489 75 L N 6.947 128.249 121.223 0.132 0.000 2.923 75 L HA 0.510 4.850 4.340 0.000 0.000 0.231 75 L C 0.007 176.976 176.870 0.165 0.000 1.300 75 L CA -0.246 54.681 54.840 0.144 0.000 1.184 75 L CB -0.548 41.557 42.059 0.076 0.000 1.511 75 L HN 0.606 nan 8.230 nan 0.000 0.448 76 I N -3.542 117.169 120.570 0.236 0.000 3.264 76 I HA 0.671 4.841 4.170 0.000 0.000 0.315 76 I C -2.577 173.676 176.117 0.227 0.000 1.154 76 I CA -2.959 58.464 61.300 0.206 0.000 0.962 76 I CB 1.383 39.477 38.000 0.155 0.000 1.265 76 I HN -0.111 nan 8.210 nan 0.000 0.463 77 P HA -0.048 nan 4.420 nan 0.000 0.260 77 P C -0.166 176.996 177.300 -0.230 0.000 1.172 77 P CA 0.279 63.368 63.100 -0.018 0.000 0.760 77 P CB -0.010 31.653 31.700 -0.062 0.000 0.773 78 Y N 1.276 121.422 120.300 -0.257 0.000 2.556 78 Y HA -0.170 4.379 4.550 -0.000 0.000 0.290 78 Y C 2.041 177.643 175.900 -0.497 0.000 1.149 78 Y CA 1.473 59.182 58.100 -0.652 0.000 1.329 78 Y CB -1.835 36.548 38.460 -0.128 0.000 0.975 78 Y HN 0.270 nan 8.280 nan 0.000 0.561 79 T N -0.143 114.091 114.554 -0.534 0.000 2.929 79 T HA -0.140 4.210 4.350 0.000 0.000 0.271 79 T C 1.095 175.553 174.700 -0.405 0.000 1.085 79 T CA 1.461 63.289 62.100 -0.454 0.000 1.125 79 T CB -0.653 67.803 68.868 -0.685 0.000 0.874 79 T HN 0.503 nan 8.240 nan 0.000 0.494 80 F N -0.146 119.713 119.950 -0.152 0.000 2.743 80 F HA 0.192 4.720 4.527 0.002 0.000 0.297 80 F C 2.270 178.105 175.800 0.059 0.000 1.131 80 F CA -0.101 57.871 58.000 -0.047 0.000 1.426 80 F CB -0.130 38.850 39.000 -0.034 0.000 1.116 80 F HN 0.202 nan 8.300 nan 0.000 0.583 81 H N 0.561 119.772 119.070 0.235 0.000 2.353 81 H HA -0.173 4.384 4.556 0.001 0.000 0.298 81 H C 2.353 177.761 175.328 0.134 0.000 1.103 81 H CA 1.125 57.278 56.048 0.176 0.000 1.293 81 H CB -0.850 29.011 29.762 0.165 0.000 1.372 81 H HN 0.289 nan 8.280 nan 0.000 0.501 82 A N 0.313 123.275 122.820 0.237 0.000 1.908 82 A HA -0.187 4.133 4.320 0.000 0.000 0.218 82 A C 2.629 180.295 177.584 0.137 0.000 1.181 82 A CA 2.259 54.389 52.037 0.155 0.000 0.627 82 A CB -0.932 18.136 19.000 0.114 0.000 0.818 82 A HN 0.465 nan 8.150 nan 0.000 0.445 83 T N -0.386 114.262 114.554 0.157 0.000 2.746 83 T HA -0.109 4.241 4.350 0.000 0.000 0.267 83 T C 1.875 176.646 174.700 0.119 0.000 1.039 83 T CA 1.554 63.736 62.100 0.136 0.000 1.142 83 T CB -0.422 68.550 68.868 0.173 0.000 0.866 83 T HN 0.162 nan 8.240 nan 0.000 0.444 84 V N 1.379 121.384 119.914 0.151 0.000 2.343 84 V HA -0.119 4.001 4.120 0.000 0.000 0.247 84 V C 2.381 178.528 176.094 0.089 0.000 1.051 84 V CA 1.406 63.775 62.300 0.116 0.000 1.036 84 V CB -0.605 31.310 31.823 0.153 0.000 0.654 84 V HN 0.485 nan 8.190 nan 0.000 0.451 85 I N -0.432 120.198 120.570 0.100 0.000 2.286 85 I HA -0.253 3.918 4.170 0.000 0.000 0.248 85 I C 2.528 178.679 176.117 0.057 0.000 1.115 85 I CA 1.573 62.916 61.300 0.072 0.000 1.392 85 I CB -0.436 37.610 38.000 0.076 0.000 1.065 85 I HN 0.271 nan 8.210 nan 0.000 0.418 86 K N 0.154 120.590 120.400 0.061 0.000 2.097 86 K HA -0.178 4.142 4.320 0.000 0.000 0.206 86 K C 2.370 178.993 176.600 0.037 0.000 1.049 86 K CA 1.686 58.001 56.287 0.047 0.000 0.933 86 K CB -0.254 32.276 32.500 0.050 0.000 0.717 86 K HN 0.198 nan 8.250 nan 0.000 0.442 87 S N 0.712 116.437 115.700 0.041 0.000 2.368 87 S HA -0.116 4.354 4.470 0.000 0.000 0.224 87 S C 2.106 176.720 174.600 0.024 0.000 1.029 87 S CA 1.160 59.379 58.200 0.031 0.000 0.988 87 S CB -0.160 63.059 63.200 0.032 0.000 0.838 87 S HN 0.353 nan 8.310 nan 0.000 0.462 88 A N 1.278 124.114 122.820 0.027 0.000 1.933 88 A HA 0.043 4.364 4.320 0.000 0.000 0.218 88 A C 2.127 179.712 177.584 0.002 0.000 1.175 88 A CA 1.387 53.432 52.037 0.015 0.000 0.628 88 A CB -0.720 18.294 19.000 0.024 0.000 0.814 88 A HN 0.637 nan 8.150 nan 0.000 0.444 89 I N -1.010 119.567 120.570 0.013 0.000 2.252 89 I HA -0.251 3.919 4.170 0.000 0.000 0.245 89 I C 2.756 178.874 176.117 0.002 0.000 1.102 89 I CA 1.266 62.571 61.300 0.008 0.000 1.385 89 I CB -0.295 37.716 38.000 0.018 0.000 1.064 89 I HN 0.300 nan 8.210 nan 0.000 0.414 90 R N 0.267 120.771 120.500 0.007 0.000 2.092 90 R HA -0.131 4.210 4.340 0.000 0.000 0.231 90 R C 1.901 178.200 176.300 -0.003 0.000 1.119 90 R CA 0.933 57.036 56.100 0.004 0.000 0.970 90 R CB -0.115 30.191 30.300 0.009 0.000 0.864 90 R HN 0.362 nan 8.270 nan 0.000 0.440 91 Q N 0.479 120.276 119.800 -0.005 0.000 2.360 91 Q HA 0.071 4.412 4.340 0.000 0.000 0.202 91 Q C -0.138 175.843 176.000 -0.031 0.000 0.915 91 Q CA 0.190 55.987 55.803 -0.011 0.000 0.943 91 Q CB 0.618 29.356 28.738 0.000 0.000 1.064 91 Q HN 0.137 nan 8.270 nan 0.000 0.511 92 K N 1.028 121.404 120.400 -0.041 0.000 3.150 92 K HA -0.128 4.192 4.320 0.000 0.000 0.267 92 K C -0.477 176.035 176.600 -0.146 0.000 1.028 92 K CA 0.657 56.898 56.287 -0.076 0.000 0.753 92 K CB -1.154 31.309 32.500 -0.063 0.000 1.288 92 K HN 0.120 nan 8.250 nan 0.000 0.473 93 K N 0.511 120.832 120.400 -0.132 0.000 2.267 93 K HA 0.410 4.730 4.320 0.000 0.000 0.246 93 K C 0.253 176.750 176.600 -0.172 0.000 0.954 93 K CA -0.749 55.431 56.287 -0.178 0.000 0.824 93 K CB 0.983 33.454 32.500 -0.049 0.000 1.167 93 K HN 0.208 nan 8.250 nan 0.000 0.431 94 H N -0.730 118.356 119.070 0.027 0.000 2.603 94 H HA 0.394 4.951 4.556 0.000 0.000 0.370 94 H C -0.131 175.206 175.328 0.015 0.000 1.225 94 H CA -0.480 55.581 56.048 0.021 0.000 1.410 94 H CB 0.894 30.670 29.762 0.023 0.000 1.495 94 H HN 0.045 nan 8.280 nan 0.000 0.602 95 V N 1.685 121.691 119.914 0.153 0.000 2.971 95 V HA 0.365 4.485 4.120 0.000 0.000 0.309 95 V C -0.884 175.227 176.094 0.028 0.000 1.130 95 V CA -0.753 61.586 62.300 0.065 0.000 0.964 95 V CB 2.295 34.141 31.823 0.038 0.000 1.029 95 V HN 0.436 nan 8.190 nan 0.000 0.427 96 V N 2.522 122.432 119.914 -0.007 0.000 2.760 96 V HA 0.879 4.999 4.120 0.000 0.000 0.309 96 V C -0.200 175.848 176.094 -0.077 0.000 1.077 96 V CA -0.230 62.049 62.300 -0.035 0.000 0.910 96 V CB 2.430 34.237 31.823 -0.026 0.000 1.008 96 V HN 1.117 nan 8.190 nan 0.000 0.424 97 T N -0.870 113.617 114.554 -0.111 0.000 2.864 97 T HA 0.492 4.843 4.350 0.000 0.000 0.299 97 T C 0.166 174.803 174.700 -0.105 0.000 1.166 97 T CA 0.172 62.172 62.100 -0.166 0.000 1.007 97 T CB 2.068 70.677 68.868 -0.432 0.000 1.219 97 T HN 0.795 nan 8.240 nan 0.000 0.506 98 T N -1.106 113.406 114.554 -0.070 0.000 3.215 98 T HA 0.434 4.784 4.350 0.000 0.000 0.271 98 T C 0.304 174.948 174.700 -0.094 0.000 1.012 98 T CA -0.452 61.601 62.100 -0.079 0.000 0.899 98 T CB -0.273 68.551 68.868 -0.073 0.000 1.089 98 T HN 0.512 nan 8.240 nan 0.000 0.552 99 S N 0.502 116.173 115.700 -0.047 0.000 2.722 99 S HA 0.631 5.101 4.470 0.000 0.000 0.292 99 S C -0.780 173.783 174.600 -0.061 0.000 1.135 99 S CA -0.732 57.468 58.200 -0.001 0.000 1.003 99 S CB 0.525 63.923 63.200 0.331 0.000 1.067 99 S HN 0.354 nan 8.310 nan 0.000 0.546 100 Y N 0.773 121.073 120.300 -0.001 0.000 2.480 100 Y HA 0.125 4.676 4.550 0.001 0.000 0.338 100 Y C 0.524 176.431 175.900 0.011 0.000 1.220 100 Y CA -0.108 57.991 58.100 -0.002 0.000 1.430 100 Y CB 0.219 38.642 38.460 -0.062 0.000 1.311 100 Y HN 0.213 nan 8.280 nan 0.000 0.575 101 V N 4.544 124.578 119.914 0.201 0.000 2.387 101 V HA 0.108 4.228 4.120 0.000 0.000 0.260 101 V C 0.176 176.326 176.094 0.094 0.000 1.054 101 V CA -0.450 61.916 62.300 0.111 0.000 0.967 101 V CB -0.413 31.448 31.823 0.063 0.000 1.036 101 V HN 0.864 nan 8.190 nan 0.000 0.481 102 S N 6.016 121.769 115.700 0.089 0.000 2.669 102 S HA 0.435 4.905 4.470 0.000 0.000 0.270 102 S C -1.717 172.906 174.600 0.039 0.000 1.225 102 S CA -1.246 56.984 58.200 0.050 0.000 0.991 102 S CB 1.294 64.533 63.200 0.064 0.000 0.987 102 S HN 0.424 nan 8.310 nan 0.000 0.552 103 P HA -0.008 nan 4.420 nan 0.000 0.216 103 P C 1.596 178.914 177.300 0.029 0.000 1.150 103 P CA 1.858 64.967 63.100 0.016 0.000 0.837 103 P CB -0.269 31.435 31.700 0.007 0.000 0.786 104 A N -1.064 121.781 122.820 0.042 0.000 1.940 104 A HA -0.214 4.106 4.320 0.000 0.000 0.219 104 A C 2.169 179.789 177.584 0.060 0.000 1.176 104 A CA 1.928 53.995 52.037 0.050 0.000 0.631 104 A CB -1.393 17.643 19.000 0.061 0.000 0.814 104 A HN 0.124 nan 8.150 nan 0.000 0.446 105 M N -2.324 117.320 119.600 0.074 0.000 2.156 105 M HA -0.072 4.408 4.480 0.000 0.000 0.264 105 M C 2.342 178.672 176.300 0.050 0.000 1.067 105 M CA 1.678 57.024 55.300 0.077 0.000 1.131 105 M CB -0.281 32.377 32.600 0.096 0.000 1.368 105 M HN 0.424 nan 8.290 nan 0.000 0.416 106 M N 0.855 120.477 119.600 0.038 0.000 2.213 106 M HA -0.149 4.331 4.480 0.000 0.000 0.263 106 M C 1.653 177.965 176.300 0.019 0.000 1.062 106 M CA 1.790 57.103 55.300 0.022 0.000 1.105 106 M CB -0.377 32.230 32.600 0.010 0.000 1.385 106 M HN 0.173 nan 8.290 nan 0.000 0.417 107 E N -0.512 119.702 120.200 0.023 0.000 2.160 107 E HA -0.185 4.166 4.350 0.000 0.000 0.195 107 E C 1.607 178.220 176.600 0.022 0.000 0.991 107 E CA 1.215 57.627 56.400 0.020 0.000 0.810 107 E CB -0.343 29.370 29.700 0.022 0.000 0.742 107 E HN 0.502 nan 8.360 nan 0.000 0.466 108 L N 0.790 122.030 121.223 0.029 0.000 2.599 108 L HA -0.041 4.299 4.340 0.000 0.000 0.230 108 L C 1.772 178.658 176.870 0.026 0.000 1.141 108 L CA -0.020 54.838 54.840 0.030 0.000 0.877 108 L CB -0.169 41.913 42.059 0.039 0.000 1.009 108 L HN 0.073 nan 8.230 nan 0.000 0.447 109 D N 0.603 121.016 120.400 0.022 0.000 2.106 109 D HA -0.297 4.344 4.640 0.000 0.000 0.191 109 D C 2.166 178.476 176.300 0.017 0.000 0.997 109 D CA 1.575 55.586 54.000 0.018 0.000 0.834 109 D CB 0.241 41.047 40.800 0.011 0.000 0.956 109 D HN 0.127 nan 8.370 nan 0.000 0.448 110 Q N -0.090 119.718 119.800 0.013 0.000 2.079 110 Q HA 0.046 4.386 4.340 0.000 0.000 0.200 110 Q C 1.921 177.930 176.000 0.014 0.000 0.974 110 Q CA 1.921 57.732 55.803 0.012 0.000 0.840 110 Q CB -0.750 27.993 28.738 0.009 0.000 0.898 110 Q HN 0.331 nan 8.270 nan 0.000 0.430 111 A N 0.185 123.015 122.820 0.016 0.000 1.933 111 A HA -0.072 4.249 4.320 0.000 0.000 0.218 111 A C 2.260 179.856 177.584 0.019 0.000 1.175 111 A CA 1.908 53.955 52.037 0.017 0.000 0.628 111 A CB -1.099 17.912 19.000 0.019 0.000 0.814 111 A HN 0.487 nan 8.150 nan 0.000 0.444 112 A N -0.157 122.677 122.820 0.024 0.000 1.877 112 A HA -0.156 4.164 4.320 0.000 0.000 0.216 112 A C 2.111 179.713 177.584 0.030 0.000 1.186 112 A CA 1.802 53.857 52.037 0.029 0.000 0.620 112 A CB -0.447 18.575 19.000 0.037 0.000 0.822 112 A HN 0.537 nan 8.150 nan 0.000 0.443 113 K N -0.286 120.130 120.400 0.026 0.000 2.063 113 K HA -0.160 4.160 4.320 0.000 0.000 0.208 113 K C 1.511 178.123 176.600 0.021 0.000 1.048 113 K CA 1.515 57.818 56.287 0.025 0.000 0.928 113 K CB -0.271 32.239 32.500 0.018 0.000 0.713 113 K HN 0.413 nan 8.250 nan 0.000 0.442 114 D N 0.594 121.003 120.400 0.016 0.000 2.178 114 D HA -0.129 4.511 4.640 0.000 0.000 0.201 114 D C 1.578 177.884 176.300 0.010 0.000 0.980 114 D CA 1.157 55.164 54.000 0.012 0.000 0.842 114 D CB -0.083 40.723 40.800 0.009 0.000 0.948 114 D HN 0.226 nan 8.370 nan 0.000 0.472 115 A N -0.090 122.735 122.820 0.010 0.000 2.238 115 A HA 0.360 4.680 4.320 0.000 0.000 0.208 115 A C 1.744 179.329 177.584 0.001 0.000 1.177 115 A CA 0.999 53.037 52.037 0.001 0.000 0.804 115 A CB -0.342 18.657 19.000 -0.002 0.000 0.823 115 A HN 0.237 nan 8.150 nan 0.000 0.482 116 G N -0.055 108.756 108.800 0.019 0.000 2.198 116 G HA2 -0.259 3.701 3.960 0.000 0.000 0.260 116 G HA3 -0.259 3.701 3.960 0.000 0.000 0.260 116 G C 0.183 175.126 174.900 0.072 0.000 1.025 116 G CA 0.610 45.733 45.100 0.039 0.000 0.769 116 G HN 1.393 nan 8.290 nan 0.000 0.507 117 I N -2.904 117.709 120.570 0.072 0.000 2.707 117 I HA 0.865 5.035 4.170 0.000 0.000 0.309 117 I C 0.018 176.281 176.117 0.243 0.000 1.001 117 I CA -1.033 60.358 61.300 0.152 0.000 1.129 117 I CB 2.217 40.233 38.000 0.027 0.000 1.308 117 I HN -0.055 nan 8.210 nan 0.000 0.466 118 T N 3.913 118.737 114.554 0.450 0.000 2.794 118 T HA 0.498 4.849 4.350 0.000 0.000 0.280 118 T C -0.393 174.384 174.700 0.129 0.000 0.987 118 T CA -0.379 61.816 62.100 0.158 0.000 0.993 118 T CB 1.550 70.394 68.868 -0.040 0.000 0.939 118 T HN 0.424 nan 8.240 nan 0.000 0.449 119 V N 4.822 124.776 119.914 0.067 0.000 2.305 119 V HA 0.369 4.489 4.120 0.000 0.000 0.275 119 V C -0.227 175.876 176.094 0.014 0.000 1.020 119 V CA -0.800 61.525 62.300 0.042 0.000 0.811 119 V CB 0.882 32.726 31.823 0.035 0.000 1.031 119 V HN 0.808 nan 8.190 nan 0.000 0.439 120 M N 5.522 125.124 119.600 0.003 0.000 2.108 120 M HA 0.501 4.981 4.480 0.000 0.000 0.354 120 M C -0.324 175.962 176.300 -0.024 0.000 1.229 120 M CA 0.319 55.615 55.300 -0.006 0.000 1.081 120 M CB 0.171 32.770 32.600 -0.002 0.000 1.606 120 M HN 0.651 nan 8.290 nan 0.000 0.467 121 N N 1.715 120.403 118.700 -0.020 0.000 2.966 121 N HA 0.490 5.231 4.740 0.000 0.000 0.314 121 N C -1.304 174.198 175.510 -0.014 0.000 1.397 121 N CA -0.882 52.147 53.050 -0.036 0.000 0.776 121 N CB 0.747 39.216 38.487 -0.030 0.000 1.576 121 N HN 0.674 nan 8.380 nan 0.000 0.592 122 E N -0.420 119.758 120.200 -0.038 0.000 2.269 122 E HA -0.226 4.124 4.350 0.000 0.000 0.223 122 E C -0.868 175.744 176.600 0.020 0.000 1.244 122 E CA 0.202 56.584 56.400 -0.030 0.000 0.713 122 E CB -0.974 28.782 29.700 0.093 0.000 1.178 122 E HN 0.346 nan 8.360 nan 0.000 0.370 123 I N -0.532 120.018 120.570 -0.033 0.000 2.998 123 I HA 0.338 4.508 4.170 0.000 0.000 0.338 123 I C 0.591 176.666 176.117 -0.071 0.000 1.413 123 I CA -0.037 61.249 61.300 -0.023 0.000 0.880 123 I CB 0.459 38.452 38.000 -0.011 0.000 2.051 123 I HN 0.193 nan 8.210 nan 0.000 0.561 124 G N 0.694 109.428 108.800 -0.110 0.000 3.410 124 G HA2 0.258 4.218 3.960 0.000 0.000 0.189 124 G HA3 0.258 4.218 3.960 0.000 0.000 0.189 124 G C 0.278 175.089 174.900 -0.149 0.000 1.404 124 G CA 0.214 45.230 45.100 -0.141 0.000 0.898 124 G HN 0.261 nan 8.290 nan 0.000 0.650 125 L N -1.326 119.776 121.223 -0.201 0.000 2.262 125 L HA 0.467 4.807 4.340 0.000 0.000 0.197 125 L C -0.293 176.434 176.870 -0.238 0.000 1.073 125 L CA 1.494 56.215 54.840 -0.200 0.000 0.800 125 L CB 0.431 42.350 42.059 -0.232 0.000 0.987 125 L HN 0.395 nan 8.230 nan 0.000 0.470 126 D N 0.811 121.023 120.400 -0.313 0.000 2.319 126 D HA 0.284 4.924 4.640 0.000 0.000 0.237 126 D C -2.778 173.272 176.300 -0.417 0.000 1.353 126 D CA -1.589 52.204 54.000 -0.345 0.000 0.992 126 D CB 1.122 41.733 40.800 -0.315 0.000 1.368 126 D HN 0.141 nan 8.370 nan 0.000 0.564 127 P HA 0.539 nan 4.420 nan 0.000 0.275 127 P C 0.450 177.556 177.300 -0.323 0.000 1.227 127 P CA 0.228 63.012 63.100 -0.526 0.000 0.781 127 P CB 1.941 33.277 31.700 -0.607 0.000 0.906 128 G N 1.514 110.151 108.800 -0.271 0.000 1.969 128 G HA2 -0.156 3.804 3.960 0.000 0.000 0.055 128 G HA3 -0.156 3.804 3.960 0.000 0.000 0.055 128 G C 0.902 175.807 174.900 0.009 0.000 0.734 128 G CA -0.002 45.061 45.100 -0.060 0.000 1.109 128 G HN 0.380 nan 8.290 nan 0.000 0.348 129 I N 2.973 123.547 120.570 0.006 0.000 2.248 129 I HA -0.184 3.986 4.170 0.000 0.000 0.248 129 I C 2.773 179.016 176.117 0.209 0.000 1.107 129 I CA 2.379 63.751 61.300 0.119 0.000 1.373 129 I CB -0.365 37.673 38.000 0.064 0.000 1.055 129 I HN 0.632 nan 8.210 nan 0.000 0.418 130 D N 0.251 120.702 120.400 0.084 0.000 2.123 130 D HA -0.275 4.365 4.640 0.000 0.000 0.196 130 D C 1.914 178.410 176.300 0.326 0.000 0.992 130 D CA 1.790 55.928 54.000 0.231 0.000 0.833 130 D CB -0.810 39.987 40.800 -0.004 0.000 0.954 130 D HN 0.406 nan 8.370 nan 0.000 0.455 131 H N 0.902 120.120 119.070 0.247 0.000 2.319 131 H HA 0.001 4.557 4.556 0.000 0.000 0.299 131 H C 2.571 177.916 175.328 0.029 0.000 1.092 131 H CA 0.963 57.137 56.048 0.209 0.000 1.302 131 H CB -0.530 29.365 29.762 0.221 0.000 1.373 131 H HN 0.226 nan 8.280 nan 0.000 0.497 132 L N -0.499 120.829 121.223 0.176 0.000 2.013 132 L HA -0.246 4.095 4.340 0.000 0.000 0.212 132 L C 2.300 179.028 176.870 -0.237 0.000 1.073 132 L CA 1.588 56.410 54.840 -0.029 0.000 0.753 132 L CB -0.654 41.397 42.059 -0.012 0.000 0.890 132 L HN 0.211 nan 8.230 nan 0.000 0.432 133 Y N -0.734 119.578 120.300 0.019 0.000 2.475 133 Y HA 0.046 4.597 4.550 0.000 0.000 0.289 133 Y C 2.461 178.218 175.900 -0.239 0.000 1.121 133 Y CA 0.575 58.650 58.100 -0.041 0.000 1.257 133 Y CB -0.321 38.206 38.460 0.112 0.000 1.026 133 Y HN 0.088 nan 8.280 nan 0.000 0.555 134 A N 0.271 122.910 122.820 -0.302 0.000 1.872 134 A HA -0.115 4.205 4.320 0.000 0.000 0.214 134 A C 2.126 179.483 177.584 -0.378 0.000 1.187 134 A CA 1.485 53.318 52.037 -0.340 0.000 0.614 134 A CB -0.845 17.939 19.000 -0.362 0.000 0.826 134 A HN 0.421 nan 8.150 nan 0.000 0.442 135 I N -0.451 119.837 120.570 -0.469 0.000 2.315 135 I HA -0.238 3.932 4.170 0.000 0.000 0.248 135 I C 2.507 178.449 176.117 -0.291 0.000 1.117 135 I CA 1.673 62.729 61.300 -0.406 0.000 1.404 135 I CB -0.270 37.554 38.000 -0.294 0.000 1.071 135 I HN 0.403 nan 8.210 nan 0.000 0.419 136 K N 0.882 121.119 120.400 -0.273 0.000 2.020 136 K HA -0.211 4.109 4.320 0.000 0.000 0.212 136 K C 2.078 178.532 176.600 -0.243 0.000 1.050 136 K CA 2.256 58.394 56.287 -0.249 0.000 0.929 136 K CB -0.145 32.171 32.500 -0.307 0.000 0.714 136 K HN 0.187 nan 8.250 nan 0.000 0.443 137 T N 1.456 115.838 114.554 -0.287 0.000 2.777 137 T HA -0.068 4.282 4.350 0.000 0.000 0.266 137 T C 1.871 176.283 174.700 -0.479 0.000 1.040 137 T CA 1.413 63.247 62.100 -0.444 0.000 1.141 137 T CB -0.140 68.214 68.868 -0.856 0.000 0.868 137 T HN 0.194 nan 8.240 nan 0.000 0.444 138 I N 1.080 121.388 120.570 -0.437 0.000 2.163 138 I HA -0.190 3.980 4.170 0.000 0.000 0.243 138 I C 2.635 178.462 176.117 -0.484 0.000 1.085 138 I CA 1.505 62.529 61.300 -0.461 0.000 1.347 138 I CB -0.383 37.379 38.000 -0.398 0.000 1.044 138 I HN 0.337 nan 8.210 nan 0.000 0.408 139 E N 0.377 120.399 120.200 -0.296 0.000 2.150 139 E HA -0.226 4.124 4.350 0.000 0.000 0.193 139 E C 2.038 178.566 176.600 -0.121 0.000 0.985 139 E CA 0.948 57.255 56.400 -0.155 0.000 0.814 139 E CB -0.068 29.570 29.700 -0.105 0.000 0.752 139 E HN 0.535 nan 8.360 nan 0.000 0.466 140 E N 0.402 120.502 120.200 -0.166 0.000 2.051 140 E HA -0.153 4.198 4.350 0.000 0.000 0.192 140 E C 2.221 178.759 176.600 -0.104 0.000 0.991 140 E CA 1.025 57.350 56.400 -0.124 0.000 0.799 140 E CB 0.114 29.728 29.700 -0.144 0.000 0.748 140 E HN 0.037 nan 8.360 nan 0.000 0.449 141 V N 0.759 120.574 119.914 -0.165 0.000 2.295 141 V HA -0.283 3.837 4.120 0.000 0.000 0.246 141 V C 1.911 178.013 176.094 0.014 0.000 1.049 141 V CA 2.040 64.276 62.300 -0.107 0.000 1.024 141 V CB -0.644 31.077 31.823 -0.170 0.000 0.648 141 V HN 0.373 nan 8.190 nan 0.000 0.447 142 H N -0.263 118.774 119.070 -0.055 0.000 2.387 142 H HA -0.098 4.458 4.556 0.000 0.000 0.299 142 H C 2.296 177.603 175.328 -0.035 0.000 1.090 142 H CA 1.006 57.031 56.048 -0.037 0.000 1.332 142 H CB -0.030 29.708 29.762 -0.039 0.000 1.386 142 H HN 0.478 nan 8.280 nan 0.000 0.516 143 A N 0.880 123.751 122.820 0.085 0.000 2.019 143 A HA -0.006 4.314 4.320 0.000 0.000 0.219 143 A C 2.240 179.834 177.584 0.018 0.000 1.164 143 A CA 1.223 53.279 52.037 0.031 0.000 0.644 143 A CB -0.366 18.635 19.000 0.002 0.000 0.805 143 A HN 0.440 nan 8.150 nan 0.000 0.449 144 A N -1.633 121.198 122.820 0.018 0.000 2.337 144 A HA 0.448 4.768 4.320 0.000 0.000 0.227 144 A C 1.594 179.190 177.584 0.021 0.000 1.259 144 A CA 0.940 52.983 52.037 0.011 0.000 0.870 144 A CB -0.986 18.014 19.000 -0.001 0.000 0.927 144 A HN 1.797 nan 8.150 nan 0.000 0.497 145 G N -1.260 107.560 108.800 0.033 0.000 2.160 145 G HA2 -0.064 3.896 3.960 0.000 0.000 0.251 145 G HA3 -0.064 3.896 3.960 0.000 0.000 0.251 145 G C 0.642 175.569 174.900 0.046 0.000 1.008 145 G CA 0.402 45.520 45.100 0.030 0.000 0.724 145 G HN 1.345 nan 8.290 nan 0.000 0.514 146 G N -0.917 107.926 108.800 0.072 0.000 2.477 146 G HA2 0.612 4.572 3.960 0.000 0.000 0.304 146 G HA3 0.612 4.572 3.960 0.000 0.000 0.304 146 G C -0.298 174.688 174.900 0.143 0.000 1.175 146 G CA -0.616 44.532 45.100 0.080 0.000 0.907 146 G HN 0.221 nan 8.290 nan 0.000 0.509 147 K N 0.717 121.190 120.400 0.121 0.000 2.345 147 K HA 0.330 4.650 4.320 0.000 0.000 0.255 147 K C -0.722 175.968 176.600 0.151 0.000 0.934 147 K CA -0.832 55.545 56.287 0.151 0.000 0.801 147 K CB 2.452 35.010 32.500 0.097 0.000 1.137 147 K HN 0.196 nan 8.250 nan 0.000 0.424 148 I N 4.469 125.154 120.570 0.192 0.000 2.269 148 I HA 0.087 4.257 4.170 0.000 0.000 0.293 148 I C 1.332 177.560 176.117 0.186 0.000 1.106 148 I CA -0.102 61.315 61.300 0.194 0.000 1.248 148 I CB 0.405 38.524 38.000 0.199 0.000 1.444 148 I HN 0.343 nan 8.210 nan 0.000 0.497 149 K N 3.209 123.709 120.400 0.167 0.000 2.243 149 K HA 0.096 4.416 4.320 0.000 0.000 0.201 149 K C 0.332 177.027 176.600 0.159 0.000 1.051 149 K CA 0.692 57.063 56.287 0.139 0.000 0.970 149 K CB 0.339 32.907 32.500 0.115 0.000 0.755 149 K HN 0.428 nan 8.250 nan 0.000 0.465 150 T N 0.747 115.418 114.554 0.195 0.000 2.971 150 T HA 0.375 4.725 4.350 0.000 0.000 0.304 150 T C -1.691 173.157 174.700 0.247 0.000 1.038 150 T CA -0.584 61.633 62.100 0.195 0.000 1.007 150 T CB 1.190 70.143 68.868 0.141 0.000 1.055 150 T HN -0.003 nan 8.240 nan 0.000 0.451 151 F N 4.719 124.721 119.950 0.086 0.000 2.499 151 F HA 0.738 5.265 4.527 -0.000 0.000 0.333 151 F C -1.778 174.001 175.800 -0.035 0.000 1.138 151 F CA -1.075 56.929 58.000 0.008 0.000 0.945 151 F CB 0.666 39.730 39.000 0.106 0.000 1.181 151 F HN 0.384 nan 8.300 nan 0.000 0.435 152 L N 4.812 125.476 121.223 -0.931 0.000 2.362 152 L HA 0.646 4.986 4.340 0.000 0.000 0.271 152 L C -0.558 175.696 176.870 -1.025 0.000 1.002 152 L CA -0.971 53.443 54.840 -0.709 0.000 0.818 152 L CB 2.146 44.126 42.059 -0.132 0.000 1.298 152 L HN 0.592 nan 8.230 nan 0.000 0.420 153 S N 1.683 116.855 115.700 -0.880 0.000 2.750 153 S HA 0.595 5.066 4.470 0.000 0.000 0.276 153 S C -1.600 172.520 174.600 -0.800 0.000 1.165 153 S CA -0.334 57.462 58.200 -0.674 0.000 1.047 153 S CB 0.423 63.401 63.200 -0.369 0.000 1.056 153 S HN 0.384 nan 8.310 nan 0.000 0.481 154 Y N 2.102 122.057 120.300 -0.574 0.000 2.409 154 Y HA 0.720 5.270 4.550 0.000 0.000 0.343 154 Y C 0.254 175.804 175.900 -0.583 0.000 0.973 154 Y CA -0.731 56.992 58.100 -0.628 0.000 1.064 154 Y CB 1.843 39.779 38.460 -0.874 0.000 1.207 154 Y HN 0.715 nan 8.280 nan 0.000 0.452 155 C N 2.031 121.079 119.300 -0.419 0.000 2.783 155 C HA 0.951 5.411 4.460 0.000 0.000 0.312 155 C C -0.380 174.357 174.990 -0.422 0.000 1.182 155 C CA -0.241 58.523 59.018 -0.425 0.000 1.432 155 C CB 0.730 28.245 27.740 -0.374 0.000 1.933 155 C HN 1.050 nan 8.230 nan 0.000 0.473 156 G N 2.282 110.816 108.800 -0.442 0.000 2.740 156 G HA2 0.624 4.584 3.960 0.000 0.000 0.296 156 G HA3 0.624 4.584 3.960 0.000 0.000 0.296 156 G C -0.612 174.102 174.900 -0.309 0.000 1.439 156 G CA -0.023 44.845 45.100 -0.387 0.000 1.066 156 G HN 1.366 nan 8.290 nan 0.000 0.527 157 G N 0.822 109.522 108.800 -0.166 0.000 2.468 157 G HA2 0.602 4.563 3.960 0.000 0.000 0.320 157 G HA3 0.602 4.563 3.960 0.000 0.000 0.320 157 G C -0.331 174.501 174.900 -0.113 0.000 1.137 157 G CA -0.270 44.767 45.100 -0.105 0.000 0.984 157 G HN 0.585 nan 8.290 nan 0.000 0.462 158 L N 2.748 123.849 121.223 -0.204 0.000 2.250 158 L HA 0.645 4.985 4.340 0.000 0.000 0.252 158 L C -2.219 174.625 176.870 -0.043 0.000 1.054 158 L CA -2.586 52.087 54.840 -0.278 0.000 0.856 158 L CB 3.084 44.811 42.059 -0.554 0.000 1.443 158 L HN 0.242 nan 8.230 nan 0.000 0.427 159 P HA 0.189 nan 4.420 nan 0.000 0.281 159 P C -0.983 176.531 177.300 0.357 0.000 1.249 159 P CA -0.360 62.953 63.100 0.355 0.000 0.810 159 P CB 1.125 32.935 31.700 0.184 0.000 1.008 160 A N 4.093 127.126 122.820 0.356 0.000 2.507 160 A HA 0.169 4.489 4.320 0.000 0.000 0.235 160 A C -1.243 176.551 177.584 0.350 0.000 1.070 160 A CA -0.723 51.560 52.037 0.410 0.000 0.768 160 A CB -1.326 17.970 19.000 0.493 0.000 1.011 160 A HN 0.397 nan 8.150 nan 0.000 0.502 161 P HA -0.239 nan 4.420 nan 0.000 0.216 161 P C 1.268 178.597 177.300 0.049 0.000 1.154 161 P CA 1.797 64.945 63.100 0.079 0.000 0.865 161 P CB 0.087 31.833 31.700 0.076 0.000 0.789 162 E N -0.806 119.452 120.200 0.096 0.000 2.418 162 E HA -0.035 4.316 4.350 0.000 0.000 0.197 162 E C 0.790 177.433 176.600 0.072 0.000 1.026 162 E CA 1.085 57.517 56.400 0.054 0.000 0.862 162 E CB -0.762 28.963 29.700 0.042 0.000 0.799 162 E HN 0.171 nan 8.360 nan 0.000 0.518 163 S N 0.552 116.327 115.700 0.126 0.000 2.578 163 S HA 0.048 4.518 4.470 0.000 0.000 0.231 163 S C 1.089 175.741 174.600 0.087 0.000 0.994 163 S CA 0.187 58.472 58.200 0.140 0.000 0.956 163 S CB 0.505 63.865 63.200 0.268 0.000 0.870 163 S HN 0.382 nan 8.310 nan 0.000 0.494 164 S N 0.611 116.349 115.700 0.064 0.000 2.614 164 S HA 0.125 4.595 4.470 0.000 0.000 0.230 164 S C 0.069 174.642 174.600 -0.045 0.000 0.952 164 S CA -0.345 57.875 58.200 0.033 0.000 0.949 164 S CB -0.227 63.029 63.200 0.093 0.000 0.786 164 S HN 0.194 nan 8.310 nan 0.000 0.478 165 D N 3.763 124.127 120.400 -0.061 0.000 2.608 165 D HA 0.239 4.879 4.640 0.000 0.000 0.224 165 D C -0.198 175.995 176.300 -0.179 0.000 1.123 165 D CA -0.112 53.827 54.000 -0.102 0.000 1.030 165 D CB -0.679 40.079 40.800 -0.071 0.000 1.093 165 D HN 0.676 nan 8.370 nan 0.000 0.497 166 N N -0.074 118.468 118.700 -0.263 0.000 2.610 166 N HA 0.403 5.144 4.740 0.000 0.000 0.264 166 N C -2.443 172.741 175.510 -0.544 0.000 1.348 166 N CA -1.635 51.096 53.050 -0.532 0.000 0.819 166 N CB 0.980 39.160 38.487 -0.513 0.000 1.521 166 N HN -0.264 nan 8.380 nan 0.000 0.497 167 P HA -0.086 nan 4.420 nan 0.000 0.218 167 P C 0.698 177.809 177.300 -0.314 0.000 1.147 167 P CA 1.259 64.093 63.100 -0.444 0.000 0.827 167 P CB 0.264 31.722 31.700 -0.404 0.000 0.778 168 L N -3.497 117.490 121.223 -0.392 0.000 2.616 168 L HA 0.276 4.616 4.340 0.000 0.000 0.229 168 L C 1.325 178.237 176.870 0.070 0.000 1.110 168 L CA 0.420 55.086 54.840 -0.289 0.000 0.884 168 L CB -0.560 41.287 42.059 -0.353 0.000 1.115 168 L HN 0.058 nan 8.230 nan 0.000 0.481 169 G N 0.349 109.154 108.800 0.009 0.000 2.283 169 G HA2 -0.353 3.608 3.960 0.000 0.000 0.280 169 G HA3 -0.353 3.608 3.960 0.000 0.000 0.280 169 G C -0.270 174.738 174.900 0.180 0.000 1.029 169 G CA 0.428 45.610 45.100 0.137 0.000 0.840 169 G HN 0.367 nan 8.290 nan 0.000 0.505 170 Y N -0.735 119.495 120.300 -0.118 0.000 2.479 170 Y HA 0.605 5.156 4.550 0.002 0.000 0.338 170 Y C -0.383 175.257 175.900 -0.434 0.000 1.055 170 Y CA -1.113 56.840 58.100 -0.246 0.000 1.023 170 Y CB 1.544 39.887 38.460 -0.195 0.000 1.287 170 Y HN 0.108 nan 8.280 nan 0.000 0.447 171 K N 5.012 124.791 120.400 -1.035 0.000 2.469 171 K HA 0.429 4.749 4.320 0.000 0.000 0.254 171 K C -1.700 174.297 176.600 -1.005 0.000 0.939 171 K CA -0.861 54.785 56.287 -1.069 0.000 0.812 171 K CB 2.184 33.742 32.500 -1.570 0.000 1.301 171 K HN 0.472 nan 8.250 nan 0.000 0.433 172 F N 1.417 121.173 119.950 -0.324 0.000 2.504 172 F HA 0.003 4.530 4.527 -0.000 0.000 0.369 172 F C 1.507 177.178 175.800 -0.216 0.000 1.082 172 F CA 0.264 58.116 58.000 -0.248 0.000 1.216 172 F CB 0.913 39.849 39.000 -0.107 0.000 1.108 172 F HN 0.618 nan 8.300 nan 0.000 0.554 173 S N 2.706 118.265 115.700 -0.235 0.000 2.632 173 S HA 0.180 4.650 4.470 0.000 0.000 0.237 173 S C -0.608 173.621 174.600 -0.619 0.000 1.037 173 S CA -0.520 57.503 58.200 -0.294 0.000 1.009 173 S CB 0.202 63.421 63.200 0.030 0.000 0.974 173 S HN 0.748 nan 8.310 nan 0.000 0.544 174 W N -0.474 120.283 121.300 -0.905 0.000 3.066 174 W HA 0.626 5.286 4.660 0.000 0.000 0.330 174 W C -0.659 175.769 176.519 -0.151 0.000 1.253 174 W CA -1.015 56.042 57.345 -0.480 0.000 1.187 174 W CB 0.593 29.991 29.460 -0.104 0.000 1.434 174 W HN -0.045 nan 8.180 nan 0.000 0.572 175 S N 2.171 118.040 115.700 0.282 0.000 4.531 175 S HA -0.140 4.331 4.470 0.000 0.000 0.544 175 S C 1.221 175.627 174.600 -0.324 0.000 0.972 175 S CA 1.327 59.590 58.200 0.106 0.000 1.138 175 S CB 0.150 63.511 63.200 0.267 0.000 1.052 175 S HN 0.483 nan 8.310 nan 0.000 0.472 176 S N 5.157 120.637 115.700 -0.368 0.000 2.353 176 S HA -0.237 4.233 4.470 0.000 0.000 0.222 176 S C 1.887 176.270 174.600 -0.361 0.000 1.035 176 S CA 1.697 59.447 58.200 -0.750 0.000 1.025 176 S CB -0.311 62.252 63.200 -1.060 0.000 0.902 176 S HN 0.977 nan 8.310 nan 0.000 0.440 177 R N 1.560 121.933 120.500 -0.213 0.000 2.148 177 R HA 0.105 4.445 4.340 0.000 0.000 0.223 177 R C 2.248 178.510 176.300 -0.063 0.000 1.088 177 R CA 1.428 57.465 56.100 -0.105 0.000 0.985 177 R CB -1.105 29.150 30.300 -0.074 0.000 0.880 177 R HN 0.312 nan 8.270 nan 0.000 0.451 178 G N 0.914 109.676 108.800 -0.064 0.000 2.422 178 G HA2 -0.194 3.766 3.960 0.000 0.000 0.218 178 G HA3 -0.194 3.766 3.960 0.000 0.000 0.218 178 G C 1.417 176.327 174.900 0.017 0.000 1.146 178 G CA 0.909 46.070 45.100 0.102 0.000 0.769 178 G HN 0.192 nan 8.290 nan 0.000 0.547 179 V N 0.981 120.676 119.914 -0.365 0.000 2.295 179 V HA -0.127 3.993 4.120 0.000 0.000 0.246 179 V C 2.904 179.008 176.094 0.016 0.000 1.049 179 V CA 1.474 63.615 62.300 -0.264 0.000 1.024 179 V CB -0.420 31.262 31.823 -0.235 0.000 0.648 179 V HN 0.354 nan 8.190 nan 0.000 0.447 180 L N -0.809 120.427 121.223 0.021 0.000 2.093 180 L HA -0.155 4.186 4.340 0.000 0.000 0.208 180 L C 2.423 179.341 176.870 0.080 0.000 1.085 180 L CA 1.362 56.236 54.840 0.056 0.000 0.755 180 L CB -0.590 41.499 42.059 0.050 0.000 0.904 180 L HN 0.301 nan 8.230 nan 0.000 0.435 181 L N -0.026 121.255 121.223 0.096 0.000 2.046 181 L HA -0.196 4.145 4.340 0.000 0.000 0.208 181 L C 2.855 179.828 176.870 0.171 0.000 1.077 181 L CA 1.209 56.127 54.840 0.130 0.000 0.747 181 L CB -0.742 41.416 42.059 0.165 0.000 0.896 181 L HN 0.246 nan 8.230 nan 0.000 0.432 182 A N -0.154 122.803 122.820 0.228 0.000 2.070 182 A HA -0.100 4.220 4.320 0.000 0.000 0.220 182 A C 2.149 179.847 177.584 0.191 0.000 1.159 182 A CA 1.092 53.279 52.037 0.250 0.000 0.656 182 A CB -0.580 18.641 19.000 0.367 0.000 0.800 182 A HN 0.412 nan 8.150 nan 0.000 0.453 183 L N -1.278 120.030 121.223 0.141 0.000 2.552 183 L HA -0.017 4.323 4.340 0.000 0.000 0.227 183 L C 2.123 179.001 176.870 0.013 0.000 1.146 183 L CA 0.511 55.390 54.840 0.065 0.000 0.858 183 L CB -0.196 41.890 42.059 0.045 0.000 0.969 183 L HN 0.361 nan 8.230 nan 0.000 0.451 184 R N -0.849 119.680 120.500 0.048 0.000 2.397 184 R HA 0.143 4.483 4.340 0.000 0.000 0.241 184 R C 0.076 176.398 176.300 0.036 0.000 0.914 184 R CA -0.179 55.939 56.100 0.030 0.000 1.071 184 R CB -0.034 30.290 30.300 0.040 0.000 1.116 184 R HN 0.373 nan 8.270 nan 0.000 0.524 185 N N 1.811 120.545 118.700 0.056 0.000 2.468 185 N HA 0.139 4.879 4.740 0.000 0.000 0.265 185 N C -0.355 175.176 175.510 0.037 0.000 1.199 185 N CA -0.388 52.691 53.050 0.048 0.000 0.928 185 N CB 0.969 39.491 38.487 0.058 0.000 1.059 185 N HN 0.164 nan 8.380 nan 0.000 0.467 186 A N 1.985 124.818 122.820 0.022 0.000 2.445 186 A HA 0.521 4.842 4.320 0.000 0.000 0.242 186 A C 0.115 177.720 177.584 0.036 0.000 1.075 186 A CA -0.216 51.835 52.037 0.022 0.000 0.777 186 A CB 0.329 19.332 19.000 0.006 0.000 1.013 186 A HN 0.687 nan 8.150 nan 0.000 0.493 187 A N 0.812 123.671 122.820 0.064 0.000 2.384 187 A HA 0.830 5.150 4.320 0.000 0.000 0.312 187 A C -0.129 177.515 177.584 0.101 0.000 1.113 187 A CA -0.056 52.045 52.037 0.107 0.000 0.779 187 A CB 1.576 20.685 19.000 0.182 0.000 1.307 187 A HN 1.723 nan 8.150 nan 0.000 0.436 188 S N -0.168 115.604 115.700 0.121 0.000 2.536 188 S HA 0.865 5.335 4.470 0.000 0.000 0.271 188 S C -1.220 173.451 174.600 0.119 0.000 1.134 188 S CA -0.479 57.714 58.200 -0.013 0.000 0.897 188 S CB 0.696 63.844 63.200 -0.085 0.000 1.094 188 S HN 1.625 nan 8.310 nan 0.000 0.473 189 F N 0.863 120.761 119.950 -0.086 0.000 2.779 189 F HA 0.655 5.182 4.527 0.000 0.000 0.316 189 F C -2.172 173.560 175.800 -0.114 0.000 1.164 189 F CA -1.407 56.566 58.000 -0.045 0.000 0.924 189 F CB 0.577 39.588 39.000 0.018 0.000 1.348 189 F HN 0.456 nan 8.300 nan 0.000 0.467 190 Y N 1.409 121.887 120.300 0.296 0.000 2.326 190 Y HA 0.550 5.101 4.550 0.002 0.000 0.337 190 Y C -0.134 175.944 175.900 0.296 0.000 1.023 190 Y CA -0.373 57.839 58.100 0.187 0.000 1.143 190 Y CB 1.702 40.259 38.460 0.161 0.000 1.183 190 Y HN 0.568 nan 8.280 nan 0.000 0.485 191 K N 3.435 124.036 120.400 0.334 0.000 2.541 191 K HA 0.208 4.528 4.320 0.000 0.000 0.250 191 K C -1.244 175.481 176.600 0.208 0.000 0.950 191 K CA -0.510 55.959 56.287 0.303 0.000 0.805 191 K CB 0.896 33.595 32.500 0.332 0.000 1.166 191 K HN 0.724 nan 8.250 nan 0.000 0.430 192 D N 3.482 123.994 120.400 0.187 0.000 2.723 192 D HA -0.191 4.449 4.640 0.000 0.000 0.236 192 D C 0.684 177.070 176.300 0.143 0.000 1.138 192 D CA 1.788 55.872 54.000 0.140 0.000 0.676 192 D CB -1.141 39.725 40.800 0.110 0.000 1.069 192 D HN 1.116 nan 8.370 nan 0.000 0.430 193 G N -0.219 108.692 108.800 0.186 0.000 2.212 193 G HA2 -0.373 3.587 3.960 0.000 0.000 0.266 193 G HA3 -0.373 3.587 3.960 0.000 0.000 0.266 193 G C 0.278 175.351 174.900 0.288 0.000 0.978 193 G CA 1.185 46.401 45.100 0.193 0.000 0.632 193 G HN 0.749 nan 8.290 nan 0.000 0.537 194 K N -0.163 120.379 120.400 0.236 0.000 2.328 194 K HA 0.775 5.095 4.320 0.000 0.000 0.246 194 K C -0.219 176.342 176.600 -0.066 0.000 0.955 194 K CA -1.107 55.254 56.287 0.124 0.000 0.817 194 K CB 2.844 35.371 32.500 0.044 0.000 1.208 194 K HN 0.089 nan 8.250 nan 0.000 0.432 195 V N 2.129 121.887 119.914 -0.261 0.000 2.529 195 V HA 0.093 4.213 4.120 0.000 0.000 0.292 195 V C -0.237 175.619 176.094 -0.396 0.000 1.028 195 V CA 0.204 62.210 62.300 -0.489 0.000 1.074 195 V CB 0.870 32.434 31.823 -0.431 0.000 0.958 195 V HN 0.842 nan 8.190 nan 0.000 0.481 196 T N 5.451 119.640 114.554 -0.608 0.000 2.812 196 T HA 0.436 4.787 4.350 0.000 0.000 0.282 196 T C -0.350 173.945 174.700 -0.675 0.000 0.990 196 T CA -0.597 61.111 62.100 -0.653 0.000 0.960 196 T CB 0.896 69.209 68.868 -0.925 0.000 0.948 196 T HN 0.746 nan 8.240 nan 0.000 0.438 197 N N 0.859 119.349 118.700 -0.351 0.000 2.370 197 N HA 0.712 5.452 4.740 0.000 0.000 0.303 197 N C -1.342 174.115 175.510 -0.089 0.000 1.103 197 N CA -0.790 52.137 53.050 -0.205 0.000 0.848 197 N CB 1.995 40.400 38.487 -0.136 0.000 1.235 197 N HN 0.248 nan 8.380 nan 0.000 0.496 198 V N 1.229 121.138 119.914 -0.008 0.000 2.482 198 V HA 0.584 4.704 4.120 0.000 0.000 0.295 198 V C -0.232 175.878 176.094 0.026 0.000 1.026 198 V CA -0.927 61.401 62.300 0.046 0.000 0.856 198 V CB 1.346 33.250 31.823 0.136 0.000 1.001 198 V HN 0.846 nan 8.190 nan 0.000 0.424 199 A N 3.473 126.299 122.820 0.010 0.000 2.425 199 A HA 0.574 4.894 4.320 0.000 0.000 0.249 199 A C 1.596 179.183 177.584 0.005 0.000 1.084 199 A CA 0.505 52.544 52.037 0.002 0.000 0.781 199 A CB 0.513 19.511 19.000 -0.004 0.000 1.019 199 A HN 1.231 nan 8.150 nan 0.000 0.490 200 G N 2.210 111.012 108.800 0.004 0.000 2.574 200 G HA2 -0.217 3.743 3.960 0.000 0.000 0.220 200 G HA3 -0.217 3.743 3.960 0.000 0.000 0.220 200 G C -0.679 174.214 174.900 -0.012 0.000 1.173 200 G CA 1.577 46.677 45.100 0.001 0.000 0.772 200 G HN 0.633 nan 8.290 nan 0.000 0.585 201 P HA 0.053 nan 4.420 nan 0.000 0.228 201 P C 0.871 178.155 177.300 -0.027 0.000 1.151 201 P CA 0.942 64.032 63.100 -0.017 0.000 0.770 201 P CB 0.163 31.857 31.700 -0.010 0.000 0.786 202 E N -1.890 118.296 120.200 -0.022 0.000 2.624 202 E HA 0.093 4.443 4.350 0.000 0.000 0.210 202 E C 1.105 177.690 176.600 -0.025 0.000 0.997 202 E CA -0.288 56.099 56.400 -0.022 0.000 0.999 202 E CB -0.148 29.549 29.700 -0.006 0.000 1.040 202 E HN 0.081 nan 8.360 nan 0.000 0.469 203 L N 0.799 121.991 121.223 -0.050 0.000 1.994 203 L HA -0.163 4.177 4.340 0.000 0.000 0.208 203 L C 1.984 178.763 176.870 -0.152 0.000 1.071 203 L CA 1.803 56.594 54.840 -0.082 0.000 0.745 203 L CB -0.169 41.812 42.059 -0.130 0.000 0.892 203 L HN 0.183 nan 8.230 nan 0.000 0.431 204 M N -0.572 118.906 119.600 -0.203 0.000 2.202 204 M HA -0.152 4.328 4.480 0.000 0.000 0.262 204 M C 2.329 178.590 176.300 -0.065 0.000 1.063 204 M CA 1.661 56.844 55.300 -0.194 0.000 1.097 204 M CB -1.792 30.707 32.600 -0.168 0.000 1.382 204 M HN 0.453 nan 8.290 nan 0.000 0.413 205 A N 0.188 122.983 122.820 -0.041 0.000 2.067 205 A HA -0.104 4.217 4.320 0.000 0.000 0.219 205 A C 2.179 179.786 177.584 0.037 0.000 1.158 205 A CA 1.966 54.000 52.037 -0.004 0.000 0.661 205 A CB -1.011 17.984 19.000 -0.008 0.000 0.801 205 A HN 0.627 nan 8.150 nan 0.000 0.452 206 T N -2.528 112.059 114.554 0.055 0.000 3.113 206 T HA 0.457 4.807 4.350 0.000 0.000 0.256 206 T C 0.866 175.644 174.700 0.130 0.000 1.131 206 T CA 0.443 62.603 62.100 0.100 0.000 1.074 206 T CB -0.578 68.369 68.868 0.131 0.000 0.944 206 T HN 0.665 nan 8.240 nan 0.000 0.516 207 A N 2.054 124.964 122.820 0.149 0.000 2.546 207 A HA 0.470 4.790 4.320 0.000 0.000 0.243 207 A C 0.299 177.972 177.584 0.148 0.000 1.063 207 A CA 0.047 52.208 52.037 0.206 0.000 0.757 207 A CB 0.133 19.281 19.000 0.246 0.000 0.991 207 A HN 0.384 nan 8.150 nan 0.000 0.503 208 K N 2.087 122.571 120.400 0.139 0.000 2.508 208 K HA 0.487 4.807 4.320 0.000 0.000 0.260 208 K C -3.136 173.540 176.600 0.127 0.000 0.949 208 K CA -2.075 54.281 56.287 0.115 0.000 0.834 208 K CB 1.580 34.137 32.500 0.094 0.000 1.365 208 K HN 0.276 nan 8.250 nan 0.000 0.437 209 P HA 0.023 nan 4.420 nan 0.000 0.265 209 P C -1.143 176.248 177.300 0.150 0.000 1.193 209 P CA 0.206 63.391 63.100 0.142 0.000 0.765 209 P CB 0.135 31.902 31.700 0.111 0.000 0.823 210 Y N 4.277 124.594 120.300 0.029 0.000 2.363 210 Y HA 0.435 4.986 4.550 0.001 0.000 0.325 210 Y C -0.985 174.943 175.900 0.046 0.000 0.984 210 Y CA -1.294 56.764 58.100 -0.071 0.000 1.248 210 Y CB 0.342 38.617 38.460 -0.308 0.000 1.116 210 Y HN 0.201 nan 8.280 nan 0.000 0.470 211 F N 7.235 126.948 119.950 -0.395 0.000 2.456 211 F HA 0.349 4.876 4.527 0.000 0.000 0.358 211 F C -0.069 175.561 175.800 -0.282 0.000 1.095 211 F CA 0.397 58.260 58.000 -0.227 0.000 1.216 211 F CB 0.508 39.395 39.000 -0.187 0.000 1.125 211 F HN 0.593 nan 8.300 nan 0.000 0.549 212 I N 4.018 124.054 120.570 -0.889 0.000 3.669 212 I HA 0.117 4.287 4.170 0.000 0.000 0.255 212 I C -0.889 174.647 176.117 -0.969 0.000 1.144 212 I CA -0.438 60.409 61.300 -0.754 0.000 1.447 212 I CB 0.450 38.163 38.000 -0.478 0.000 1.622 212 I HN 0.334 nan 8.210 nan 0.000 0.435 213 Y N 0.423 120.361 120.300 -0.604 0.000 2.512 213 Y HA 0.299 4.850 4.550 0.001 0.000 0.348 213 Y C -1.929 173.726 175.900 -0.408 0.000 0.990 213 Y CA -2.069 55.787 58.100 -0.407 0.000 1.033 213 Y CB 1.348 39.774 38.460 -0.057 0.000 1.259 213 Y HN -0.169 nan 8.280 nan 0.000 0.461 214 P HA -0.198 nan 4.420 nan 0.000 0.217 214 P C 1.459 178.774 177.300 0.024 0.000 1.151 214 P CA 2.158 65.391 63.100 0.222 0.000 0.849 214 P CB 0.124 31.942 31.700 0.196 0.000 0.787 215 G N -2.262 106.456 108.800 -0.136 0.000 2.484 215 G HA2 -0.096 3.864 3.960 0.000 0.000 0.218 215 G HA3 -0.096 3.864 3.960 0.000 0.000 0.218 215 G C 0.288 174.957 174.900 -0.384 0.000 1.130 215 G CA 0.029 44.949 45.100 -0.300 0.000 0.784 215 G HN 0.219 nan 8.290 nan 0.000 0.543 216 F N 0.197 120.023 119.950 -0.206 0.000 2.385 216 F HA 0.554 5.082 4.527 0.001 0.000 0.336 216 F C 0.587 176.115 175.800 -0.453 0.000 1.100 216 F CA -0.956 56.744 58.000 -0.501 0.000 1.116 216 F CB 1.967 40.360 39.000 -1.013 0.000 1.166 216 F HN -0.004 nan 8.300 nan 0.000 0.511 217 A N 4.912 127.597 122.820 -0.225 0.000 3.079 217 A HA 0.500 4.821 4.320 0.000 0.000 0.315 217 A C -0.917 176.694 177.584 0.045 0.000 1.334 217 A CA -0.380 51.613 52.037 -0.073 0.000 1.048 217 A CB -0.801 18.162 19.000 -0.061 0.000 1.156 217 A HN 0.688 nan 8.150 nan 0.000 0.523 218 F N 0.870 120.939 119.950 0.199 0.000 2.379 218 F HA 0.540 5.067 4.527 0.000 0.000 0.332 218 F C 0.617 176.484 175.800 0.112 0.000 1.096 218 F CA -0.705 57.378 58.000 0.138 0.000 1.105 218 F CB 1.955 40.970 39.000 0.024 0.000 1.189 218 F HN 0.334 nan 8.300 nan 0.000 0.515 219 V N -0.077 120.017 119.914 0.301 0.000 2.962 219 V HA 0.994 5.114 4.120 0.000 0.000 0.313 219 V C -0.935 175.202 176.094 0.072 0.000 1.099 219 V CA -0.923 61.496 62.300 0.197 0.000 0.971 219 V CB 1.294 33.247 31.823 0.217 0.000 1.028 219 V HN 0.975 nan 8.190 nan 0.000 0.430 220 A N 2.836 125.668 122.820 0.020 0.000 2.539 220 A HA 1.027 5.347 4.320 0.000 0.000 0.296 220 A C -1.330 176.263 177.584 0.016 0.000 1.073 220 A CA -0.690 51.254 52.037 -0.155 0.000 0.700 220 A CB 1.978 20.699 19.000 -0.466 0.000 1.296 220 A HN 2.039 nan 8.150 nan 0.000 0.405 221 Y N -1.527 118.784 120.300 0.017 0.000 2.562 221 Y HA 0.771 5.322 4.550 0.002 0.000 0.345 221 Y C -3.155 172.728 175.900 -0.028 0.000 1.045 221 Y CA -3.186 54.922 58.100 0.013 0.000 1.028 221 Y CB 0.666 39.147 38.460 0.036 0.000 1.297 221 Y HN 0.415 nan 8.280 nan 0.000 0.463 222 P HA 0.035 nan 4.420 nan 0.000 0.266 222 P C -0.892 176.447 177.300 0.065 0.000 1.195 222 P CA 0.101 63.182 63.100 -0.031 0.000 0.768 222 P CB 0.528 32.240 31.700 0.020 0.000 0.838 223 N N 3.389 122.045 118.700 -0.072 0.000 2.558 223 N HA 0.245 4.986 4.740 0.000 0.000 0.242 223 N C -0.275 175.214 175.510 -0.034 0.000 0.979 223 N CA -0.359 52.672 53.050 -0.032 0.000 0.931 223 N CB -0.014 38.394 38.487 -0.130 0.000 1.122 223 N HN 0.320 nan 8.380 nan 0.000 0.508 224 R N 0.199 120.701 120.500 0.004 0.000 3.888 224 R HA -0.238 4.102 4.340 0.000 0.000 0.463 224 R C -0.973 175.329 176.300 0.004 0.000 0.241 224 R CA 0.815 56.893 56.100 -0.037 0.000 1.458 224 R CB -0.881 29.318 30.300 -0.168 0.000 1.053 224 R HN 0.616 nan 8.270 nan 0.000 0.540 225 D N 0.032 120.425 120.400 -0.013 0.000 2.365 225 D HA 0.243 4.883 4.640 0.000 0.000 0.237 225 D C 0.106 176.480 176.300 0.122 0.000 1.190 225 D CA 0.270 54.292 54.000 0.038 0.000 0.867 225 D CB 1.048 41.848 40.800 -0.000 0.000 1.050 225 D HN 0.402 nan 8.370 nan 0.000 0.491 226 S N 1.466 117.262 115.700 0.160 0.000 2.501 226 S HA -0.099 4.371 4.470 0.000 0.000 0.220 226 S C 2.060 176.875 174.600 0.360 0.000 0.997 226 S CA 0.777 59.125 58.200 0.246 0.000 0.919 226 S CB 0.017 63.318 63.200 0.167 0.000 0.778 226 S HN 0.768 nan 8.310 nan 0.000 0.523 227 T N 1.289 115.984 114.554 0.235 0.000 2.737 227 T HA -0.073 4.277 4.350 0.000 0.000 0.269 227 T C -0.946 173.926 174.700 0.287 0.000 1.040 227 T CA 1.229 63.502 62.100 0.288 0.000 1.142 227 T CB -1.878 66.978 68.868 -0.020 0.000 0.861 227 T HN 0.271 nan 8.240 nan 0.000 0.456 228 P HA 0.015 nan 4.420 nan 0.000 0.225 228 P C 0.533 177.722 177.300 -0.184 0.000 1.148 228 P CA 0.677 63.746 63.100 -0.051 0.000 0.779 228 P CB -0.348 31.254 31.700 -0.163 0.000 0.780 229 Y N -0.262 119.992 120.300 -0.077 0.000 2.571 229 Y HA -0.066 4.484 4.550 -0.000 0.000 0.294 229 Y C 2.308 178.137 175.900 -0.118 0.000 1.141 229 Y CA 0.954 58.907 58.100 -0.246 0.000 1.308 229 Y CB -0.558 37.655 38.460 -0.412 0.000 1.002 229 Y HN -0.067 nan 8.280 nan 0.000 0.551 230 K N 0.438 120.887 120.400 0.081 0.000 2.097 230 K HA -0.212 4.108 4.320 0.000 0.000 0.206 230 K C 1.338 177.938 176.600 0.000 0.000 1.049 230 K CA 1.914 58.209 56.287 0.013 0.000 0.933 230 K CB 0.176 32.629 32.500 -0.079 0.000 0.717 230 K HN 0.210 nan 8.250 nan 0.000 0.442 231 E N -0.390 119.794 120.200 -0.026 0.000 2.127 231 E HA 0.035 4.385 4.350 0.000 0.000 0.191 231 E C 1.865 178.428 176.600 -0.061 0.000 0.964 231 E CA 0.489 56.865 56.400 -0.038 0.000 0.832 231 E CB 0.031 29.702 29.700 -0.048 0.000 0.790 231 E HN 0.139 nan 8.360 nan 0.000 0.465 232 R N -0.428 119.973 120.500 -0.164 0.000 2.096 232 R HA -0.104 4.236 4.340 0.000 0.000 0.235 232 R C 0.888 177.204 176.300 0.028 0.000 1.127 232 R CA 1.131 57.100 56.100 -0.218 0.000 0.968 232 R CB 0.008 29.931 30.300 -0.628 0.000 0.861 232 R HN 0.217 nan 8.270 nan 0.000 0.440 233 Y N 0.411 120.682 120.300 -0.049 0.000 2.457 233 Y HA 0.183 4.733 4.550 0.001 0.000 0.263 233 Y C 0.137 176.020 175.900 -0.028 0.000 1.164 233 Y CA -0.303 57.765 58.100 -0.054 0.000 1.274 233 Y CB -0.008 38.375 38.460 -0.128 0.000 1.097 233 Y HN 0.100 nan 8.280 nan 0.000 0.523 234 Q N 0.698 120.581 119.800 0.138 0.000 2.452 234 Q HA -0.195 4.146 4.340 0.000 0.000 0.318 234 Q C -0.233 175.876 176.000 0.181 0.000 1.386 234 Q CA 0.776 56.646 55.803 0.112 0.000 0.872 234 Q CB -2.007 26.792 28.738 0.103 0.000 1.151 234 Q HN 0.635 nan 8.270 nan 0.000 0.417 235 I N -3.576 117.077 120.570 0.139 0.000 2.954 235 I HA 0.279 4.449 4.170 0.000 0.000 0.312 235 I C -1.768 174.382 176.117 0.055 0.000 1.391 235 I CA -2.233 59.161 61.300 0.156 0.000 0.906 235 I CB 0.638 38.729 38.000 0.150 0.000 2.079 235 I HN -0.121 nan 8.210 nan 0.000 0.618 236 P HA -0.196 nan 4.420 nan 0.000 0.222 236 P C 1.101 178.378 177.300 -0.037 0.000 1.147 236 P CA 1.399 64.475 63.100 -0.039 0.000 0.790 236 P CB 0.202 31.881 31.700 -0.035 0.000 0.780 237 E N 0.363 120.568 120.200 0.008 0.000 2.481 237 E HA 0.038 4.388 4.350 0.000 0.000 0.195 237 E C 0.567 177.190 176.600 0.038 0.000 1.047 237 E CA -0.043 56.371 56.400 0.023 0.000 0.867 237 E CB -0.567 29.162 29.700 0.048 0.000 0.858 237 E HN 0.058 nan 8.360 nan 0.000 0.513 238 A N 1.758 124.598 122.820 0.034 0.000 2.409 238 A HA 0.115 4.435 4.320 0.000 0.000 0.267 238 A C 0.325 177.915 177.584 0.009 0.000 1.127 238 A CA -0.331 51.742 52.037 0.060 0.000 0.795 238 A CB 0.386 19.450 19.000 0.107 0.000 1.061 238 A HN -0.004 nan 8.150 nan 0.000 0.502 239 D N 1.075 121.518 120.400 0.072 0.000 2.240 239 D HA -0.007 4.633 4.640 0.000 0.000 0.206 239 D C -0.195 176.206 176.300 0.169 0.000 0.963 239 D CA 1.110 55.166 54.000 0.094 0.000 0.863 239 D CB 0.177 41.039 40.800 0.104 0.000 0.973 239 D HN 0.566 nan 8.370 nan 0.000 0.501 240 N N 0.673 119.485 118.700 0.186 0.000 2.399 240 N HA 0.395 5.136 4.740 0.000 0.000 0.280 240 N C -0.631 175.040 175.510 0.268 0.000 1.008 240 N CA -0.243 52.954 53.050 0.245 0.000 0.894 240 N CB 2.658 41.263 38.487 0.196 0.000 1.273 240 N HN -0.025 nan 8.380 nan 0.000 0.486 241 I N 1.807 122.584 120.570 0.346 0.000 2.500 241 I HA 0.400 4.571 4.170 0.000 0.000 0.286 241 I C -0.966 175.328 176.117 0.295 0.000 1.063 241 I CA -0.836 60.685 61.300 0.367 0.000 1.062 241 I CB 2.096 40.340 38.000 0.407 0.000 1.223 241 I HN 0.003 nan 8.210 nan 0.000 0.435 242 V N 5.830 125.803 119.914 0.098 0.000 2.777 242 V HA 0.467 4.587 4.120 0.000 0.000 0.306 242 V C -0.490 175.370 176.094 -0.391 0.000 1.112 242 V CA -0.717 61.506 62.300 -0.128 0.000 0.917 242 V CB 2.520 34.175 31.823 -0.279 0.000 1.018 242 V HN 0.657 nan 8.190 nan 0.000 0.426 243 R N 2.226 122.493 120.500 -0.388 0.000 2.295 243 R HA 0.771 5.111 4.340 0.000 0.000 0.324 243 R C 0.141 176.054 176.300 -0.645 0.000 0.968 243 R CA -0.350 55.440 56.100 -0.516 0.000 0.837 243 R CB 2.182 32.264 30.300 -0.363 0.000 1.133 243 R HN 0.939 nan 8.270 nan 0.000 0.450 244 G N 0.634 108.819 108.800 -1.024 0.000 2.730 244 G HA2 0.495 4.455 3.960 0.000 0.000 0.289 244 G HA3 0.495 4.455 3.960 0.000 0.000 0.289 244 G C -1.058 173.497 174.900 -0.574 0.000 1.341 244 G CA -0.347 44.242 45.100 -0.851 0.000 0.932 244 G HN 0.342 nan 8.290 nan 0.000 0.481 245 T N 0.542 114.794 114.554 -0.504 0.000 2.829 245 T HA 0.581 4.931 4.350 0.000 0.000 0.280 245 T C -0.275 174.048 174.700 -0.627 0.000 0.999 245 T CA -0.203 61.559 62.100 -0.564 0.000 0.983 245 T CB 1.279 69.764 68.868 -0.639 0.000 0.968 245 T HN 0.316 nan 8.240 nan 0.000 0.446 246 L N 3.299 124.208 121.223 -0.523 0.000 2.325 246 L HA 0.722 5.062 4.340 0.000 0.000 0.278 246 L C 0.410 177.030 176.870 -0.417 0.000 1.023 246 L CA -1.001 53.538 54.840 -0.501 0.000 0.811 246 L CB 1.066 42.690 42.059 -0.726 0.000 1.249 246 L HN 0.340 nan 8.230 nan 0.000 0.431 247 R N 1.155 121.502 120.500 -0.255 0.000 2.846 247 R HA 0.495 4.835 4.340 0.000 0.000 0.263 247 R C -1.324 174.984 176.300 0.013 0.000 1.080 247 R CA -0.923 55.019 56.100 -0.264 0.000 0.961 247 R CB 1.667 31.806 30.300 -0.269 0.000 1.231 247 R HN 0.400 nan 8.270 nan 0.000 0.465 248 Y N 1.268 121.625 120.300 0.094 0.000 2.403 248 Y HA 0.135 4.685 4.550 0.000 0.000 0.323 248 Y C 0.993 176.992 175.900 0.165 0.000 1.226 248 Y CA -0.918 57.263 58.100 0.135 0.000 1.235 248 Y CB 1.203 39.715 38.460 0.086 0.000 1.248 248 Y HN 0.393 nan 8.280 nan 0.000 0.489 249 Q N 1.049 121.039 119.800 0.316 0.000 2.368 249 Q HA 0.129 4.470 4.340 0.000 0.000 0.331 249 Q C 0.809 176.940 176.000 0.219 0.000 1.086 249 Q CA 0.907 56.841 55.803 0.218 0.000 1.031 249 Q CB 0.167 28.985 28.738 0.133 0.000 1.125 249 Q HN 1.003 nan 8.270 nan 0.000 0.389 250 G N 2.735 111.662 108.800 0.211 0.000 2.299 250 G HA2 -0.399 3.561 3.960 0.000 0.000 0.237 250 G HA3 -0.399 3.561 3.960 0.000 0.000 0.237 250 G C 0.196 175.241 174.900 0.242 0.000 1.027 250 G CA 0.260 45.480 45.100 0.199 0.000 0.619 250 G HN 0.737 nan 8.290 nan 0.000 0.513 251 F N 3.435 123.461 119.950 0.127 0.000 2.046 251 F HA 0.008 4.536 4.527 0.001 0.000 0.297 251 F C 0.745 176.601 175.800 0.093 0.000 1.123 251 F CA 2.902 60.951 58.000 0.081 0.000 1.199 251 F CB -0.664 38.377 39.000 0.067 0.000 0.972 251 F HN 0.257 nan 8.300 nan 0.000 0.474 252 P HA -0.208 nan 4.420 nan 0.000 0.216 252 P C 1.099 178.380 177.300 -0.031 0.000 1.150 252 P CA 1.832 64.982 63.100 0.084 0.000 0.837 252 P CB -0.180 31.641 31.700 0.201 0.000 0.786 253 Q N -1.059 118.759 119.800 0.030 0.000 2.124 253 Q HA -0.100 4.240 4.340 0.000 0.000 0.202 253 Q C 2.123 178.096 176.000 -0.044 0.000 0.977 253 Q CA 1.245 57.040 55.803 -0.014 0.000 0.850 253 Q CB -1.073 27.683 28.738 0.030 0.000 0.901 253 Q HN 0.263 nan 8.270 nan 0.000 0.429 254 F N 0.260 120.105 119.950 -0.175 0.000 2.102 254 F HA -0.213 4.314 4.527 0.000 0.000 0.298 254 F C 1.603 177.237 175.800 -0.278 0.000 1.105 254 F CA 0.773 58.651 58.000 -0.204 0.000 1.239 254 F CB 0.114 38.976 39.000 -0.231 0.000 0.991 254 F HN 0.031 nan 8.300 nan 0.000 0.474 255 I N 0.736 121.263 120.570 -0.072 0.000 2.286 255 I HA -0.268 3.902 4.170 0.000 0.000 0.248 255 I C 2.261 178.309 176.117 -0.114 0.000 1.115 255 I CA 1.314 62.508 61.300 -0.176 0.000 1.392 255 I CB -1.426 36.331 38.000 -0.406 0.000 1.065 255 I HN 0.153 nan 8.210 nan 0.000 0.418 256 K N 1.541 121.862 120.400 -0.132 0.000 2.074 256 K HA -0.155 4.165 4.320 0.000 0.000 0.209 256 K C 1.988 178.504 176.600 -0.140 0.000 1.048 256 K CA 1.589 57.797 56.287 -0.132 0.000 0.926 256 K CB -0.588 31.826 32.500 -0.144 0.000 0.713 256 K HN 0.137 nan 8.250 nan 0.000 0.444 257 V N 0.636 120.436 119.914 -0.190 0.000 2.295 257 V HA -0.235 3.885 4.120 0.000 0.000 0.246 257 V C 2.230 178.292 176.094 -0.053 0.000 1.049 257 V CA 1.648 63.828 62.300 -0.201 0.000 1.024 257 V CB -0.518 31.130 31.823 -0.292 0.000 0.648 257 V HN 0.203 nan 8.190 nan 0.000 0.447 258 L N -0.283 120.930 121.223 -0.017 0.000 2.079 258 L HA -0.148 4.192 4.340 0.000 0.000 0.210 258 L C 2.382 179.336 176.870 0.140 0.000 1.081 258 L CA 1.601 56.501 54.840 0.100 0.000 0.752 258 L CB -1.051 41.050 42.059 0.069 0.000 0.896 258 L HN 0.153 nan 8.230 nan 0.000 0.433 259 V N -0.565 119.377 119.914 0.047 0.000 2.307 259 V HA -0.256 3.864 4.120 0.000 0.000 0.245 259 V C 2.148 178.259 176.094 0.029 0.000 1.045 259 V CA 1.718 64.038 62.300 0.034 0.000 1.024 259 V CB -0.567 31.247 31.823 -0.014 0.000 0.651 259 V HN 0.381 nan 8.190 nan 0.000 0.449 260 D N 0.542 120.942 120.400 -0.000 0.000 2.144 260 D HA -0.112 4.529 4.640 0.000 0.000 0.199 260 D C 1.826 178.142 176.300 0.027 0.000 0.984 260 D CA 1.663 55.659 54.000 -0.007 0.000 0.834 260 D CB -0.209 40.561 40.800 -0.051 0.000 0.955 260 D HN 0.651 nan 8.370 nan 0.000 0.465 261 I N -3.814 116.800 120.570 0.073 0.000 3.735 261 I HA 0.321 4.492 4.170 0.000 0.000 0.310 261 I C 1.129 177.280 176.117 0.057 0.000 1.270 261 I CA 0.457 61.815 61.300 0.098 0.000 1.207 261 I CB -0.009 38.103 38.000 0.186 0.000 1.013 261 I HN 0.003 nan 8.210 nan 0.000 0.452 262 G N 1.190 110.022 108.800 0.053 0.000 2.141 262 G HA2 -0.304 3.656 3.960 0.000 0.000 0.242 262 G HA3 -0.304 3.656 3.960 0.000 0.000 0.242 262 G C 0.306 175.187 174.900 -0.032 0.000 0.982 262 G CA 0.173 45.272 45.100 -0.003 0.000 0.662 262 G HN 0.474 nan 8.290 nan 0.000 0.527 263 F N 0.070 120.060 119.950 0.067 0.000 2.661 263 F HA 0.353 4.884 4.527 0.006 0.000 0.298 263 F C 2.157 177.997 175.800 0.067 0.000 1.137 263 F CA 0.871 58.923 58.000 0.087 0.000 1.454 263 F CB 0.252 39.302 39.000 0.083 0.000 1.103 263 F HN 0.225 nan 8.300 nan 0.000 0.577 264 L N -0.893 120.443 121.223 0.187 0.000 2.872 264 L HA 0.177 4.518 4.340 0.000 0.000 0.245 264 L C 0.733 177.644 176.870 0.068 0.000 1.211 264 L CA -0.139 54.773 54.840 0.120 0.000 1.013 264 L CB -0.170 41.940 42.059 0.085 0.000 1.326 264 L HN -0.105 nan 8.230 nan 0.000 0.525 265 S N 0.566 116.296 115.700 0.051 0.000 2.537 265 S HA 0.125 4.595 4.470 0.000 0.000 0.275 265 S C 0.493 175.099 174.600 0.009 0.000 1.272 265 S CA -0.594 57.617 58.200 0.018 0.000 1.050 265 S CB 0.901 64.101 63.200 -0.000 0.000 0.961 265 S HN 0.435 nan 8.310 nan 0.000 0.496 266 D N 2.226 122.625 120.400 -0.002 0.000 2.463 266 D HA 0.118 4.758 4.640 0.000 0.000 0.224 266 D C 0.244 176.524 176.300 -0.034 0.000 1.174 266 D CA -0.321 53.669 54.000 -0.016 0.000 0.829 266 D CB -0.098 40.693 40.800 -0.015 0.000 0.993 266 D HN 0.655 nan 8.370 nan 0.000 0.497 267 E N 1.428 121.607 120.200 -0.035 0.000 2.290 267 E HA -0.005 4.345 4.350 0.000 0.000 0.277 267 E C -0.312 176.242 176.600 -0.077 0.000 1.035 267 E CA -0.458 55.915 56.400 -0.044 0.000 0.873 267 E CB 0.578 30.259 29.700 -0.030 0.000 1.029 267 E HN 0.031 nan 8.360 nan 0.000 0.419 268 E N 3.892 124.045 120.200 -0.078 0.000 2.351 268 E HA 0.004 4.354 4.350 0.000 0.000 0.266 268 E C -0.549 175.964 176.600 -0.146 0.000 1.031 268 E CA 0.345 56.679 56.400 -0.111 0.000 0.911 268 E CB 0.777 30.427 29.700 -0.083 0.000 0.986 268 E HN 0.451 nan 8.360 nan 0.000 0.446 269 Q N 3.691 123.333 119.800 -0.264 0.000 2.333 269 Q HA 0.241 4.582 4.340 0.000 0.000 0.268 269 Q C -1.853 173.900 176.000 -0.410 0.000 1.007 269 Q CA -1.987 53.580 55.803 -0.393 0.000 0.810 269 Q CB 1.639 29.869 28.738 -0.847 0.000 1.264 269 Q HN 0.132 nan 8.270 nan 0.000 0.452 270 P HA -0.181 nan 4.420 nan 0.000 0.216 270 P C 1.028 178.276 177.300 -0.086 0.000 1.150 270 P CA 1.374 64.420 63.100 -0.091 0.000 0.843 270 P CB -0.060 31.647 31.700 0.012 0.000 0.787 271 F N -2.092 117.835 119.950 -0.038 0.000 2.604 271 F HA 0.066 4.590 4.527 -0.005 0.000 0.298 271 F C 1.327 177.089 175.800 -0.063 0.000 1.131 271 F CA 0.694 58.667 58.000 -0.045 0.000 1.457 271 F CB -1.441 37.535 39.000 -0.040 0.000 1.095 271 F HN -0.189 nan 8.300 nan 0.000 0.574 272 L N 1.373 122.248 121.223 -0.580 0.000 2.611 272 L HA 0.152 4.492 4.340 0.000 0.000 0.229 272 L C 1.182 177.919 176.870 -0.221 0.000 1.137 272 L CA 0.128 54.725 54.840 -0.405 0.000 0.901 272 L CB -0.331 41.404 42.059 -0.540 0.000 1.098 272 L HN 0.228 nan 8.230 nan 0.000 0.456 273 K N -0.195 120.110 120.400 -0.158 0.000 2.399 273 K HA 0.241 4.562 4.320 0.000 0.000 0.204 273 K C 0.070 176.627 176.600 -0.072 0.000 1.023 273 K CA -0.072 56.151 56.287 -0.106 0.000 1.127 273 K CB 0.906 33.352 32.500 -0.090 0.000 0.856 273 K HN 0.135 nan 8.250 nan 0.000 0.514 274 E N 1.016 121.177 120.200 -0.064 0.000 2.238 274 E HA 0.413 4.763 4.350 0.000 0.000 0.267 274 E C -1.062 175.502 176.600 -0.060 0.000 0.887 274 E CA -0.628 55.747 56.400 -0.042 0.000 0.769 274 E CB 1.723 31.418 29.700 -0.009 0.000 1.187 274 E HN 0.226 nan 8.360 nan 0.000 0.416 275 A N 6.159 128.944 122.820 -0.059 0.000 3.051 275 A HA 0.201 4.521 4.320 0.000 0.000 0.257 275 A C 0.493 178.036 177.584 -0.069 0.000 1.785 275 A CA -0.223 51.767 52.037 -0.078 0.000 1.420 275 A CB -1.411 17.553 19.000 -0.059 0.000 1.063 275 A HN 0.536 nan 8.150 nan 0.000 0.630 276 I N -2.506 118.020 120.570 -0.072 0.000 2.886 276 I HA 0.511 4.681 4.170 0.000 0.000 0.299 276 I C -2.655 173.421 176.117 -0.067 0.000 1.044 276 I CA -2.814 58.460 61.300 -0.043 0.000 1.310 276 I CB 0.516 38.514 38.000 -0.004 0.000 1.441 276 I HN 0.033 nan 8.210 nan 0.000 0.578 277 P HA 0.017 nan 4.420 nan 0.000 0.268 277 P C -0.273 177.079 177.300 0.087 0.000 1.205 277 P CA 0.161 63.286 63.100 0.042 0.000 0.771 277 P CB 0.367 32.111 31.700 0.074 0.000 0.858 278 W N 2.463 123.812 121.300 0.082 0.000 2.321 278 W HA -0.229 4.430 4.660 -0.002 0.000 0.306 278 W C 2.102 178.709 176.519 0.148 0.000 1.217 278 W CA 1.179 58.592 57.345 0.113 0.000 1.257 278 W CB -0.328 29.182 29.460 0.084 0.000 1.145 278 W HN 0.421 nan 8.180 nan 0.000 0.509 279 K N 0.094 120.729 120.400 0.392 0.000 2.032 279 K HA -0.281 4.039 4.320 0.000 0.000 0.218 279 K C 1.659 178.395 176.600 0.227 0.000 1.054 279 K CA 2.251 58.714 56.287 0.292 0.000 0.941 279 K CB -0.560 32.050 32.500 0.183 0.000 0.720 279 K HN 0.302 nan 8.250 nan 0.000 0.449 280 E N 0.304 120.595 120.200 0.150 0.000 2.051 280 E HA -0.191 4.160 4.350 0.000 0.000 0.192 280 E C 2.158 178.797 176.600 0.065 0.000 0.991 280 E CA 1.012 57.453 56.400 0.068 0.000 0.799 280 E CB -0.178 29.540 29.700 0.029 0.000 0.748 280 E HN 0.366 nan 8.360 nan 0.000 0.449 281 A N 1.206 124.114 122.820 0.147 0.000 1.883 281 A HA -0.207 4.113 4.320 0.000 0.000 0.217 281 A C 2.441 180.200 177.584 0.291 0.000 1.186 281 A CA 2.126 54.292 52.037 0.215 0.000 0.624 281 A CB -1.056 17.989 19.000 0.074 0.000 0.822 281 A HN 0.191 nan 8.150 nan 0.000 0.444 282 T N -0.453 114.380 114.554 0.465 0.000 2.746 282 T HA -0.200 4.150 4.350 0.000 0.000 0.267 282 T C 2.074 176.903 174.700 0.215 0.000 1.039 282 T CA 1.552 63.937 62.100 0.475 0.000 1.142 282 T CB -0.285 68.966 68.868 0.639 0.000 0.866 282 T HN 0.624 nan 8.240 nan 0.000 0.444 283 Q N 0.627 120.512 119.800 0.142 0.000 2.077 283 Q HA -0.209 4.132 4.340 0.000 0.000 0.206 283 Q C 2.142 178.100 176.000 -0.071 0.000 0.989 283 Q CA 1.371 57.192 55.803 0.030 0.000 0.853 283 Q CB 0.013 28.749 28.738 -0.004 0.000 0.907 283 Q HN 0.274 nan 8.270 nan 0.000 0.418 284 K N 0.312 120.592 120.400 -0.200 0.000 2.057 284 K HA -0.088 4.232 4.320 0.000 0.000 0.206 284 K C 2.137 178.616 176.600 -0.202 0.000 1.050 284 K CA 1.010 57.042 56.287 -0.425 0.000 0.935 284 K CB -0.340 31.392 32.500 -1.280 0.000 0.715 284 K HN 0.371 nan 8.250 nan 0.000 0.439 285 I N 0.684 121.217 120.570 -0.061 0.000 2.202 285 I HA -0.224 3.946 4.170 0.000 0.000 0.242 285 I C 2.169 178.223 176.117 -0.105 0.000 1.091 285 I CA 1.008 62.268 61.300 -0.067 0.000 1.368 285 I CB -0.250 37.541 38.000 -0.348 0.000 1.058 285 I HN -0.174 nan 8.210 nan 0.000 0.410 286 V N 0.075 119.951 119.914 -0.064 0.000 3.041 286 V HA -0.083 4.038 4.120 0.000 0.000 0.260 286 V C 0.797 176.892 176.094 0.000 0.000 1.105 286 V CA 0.654 62.957 62.300 0.006 0.000 1.125 286 V CB -0.873 31.013 31.823 0.105 0.000 0.730 286 V HN 0.478 nan 8.190 nan 0.000 0.479 287 K N -0.583 119.800 120.400 -0.028 0.000 3.181 287 K HA -0.159 4.161 4.320 0.000 0.000 0.269 287 K C 0.219 176.804 176.600 -0.025 0.000 1.097 287 K CA 0.327 56.592 56.287 -0.038 0.000 0.783 287 K CB -1.682 30.803 32.500 -0.025 0.000 1.267 287 K HN 0.535 nan 8.250 nan 0.000 0.484 288 A N 0.657 123.464 122.820 -0.021 0.000 2.271 288 A HA 0.469 4.789 4.320 0.000 0.000 0.288 288 A C 1.279 178.845 177.584 -0.031 0.000 1.094 288 A CA 0.153 52.180 52.037 -0.018 0.000 0.828 288 A CB 0.615 19.610 19.000 -0.009 0.000 1.091 288 A HN 0.487 nan 8.150 nan 0.000 0.493 289 S N -0.474 115.209 115.700 -0.028 0.000 2.603 289 S HA 0.282 4.753 4.470 0.000 0.000 0.220 289 S C 0.568 175.150 174.600 -0.031 0.000 0.967 289 S CA 0.571 58.752 58.200 -0.030 0.000 0.920 289 S CB -0.417 62.767 63.200 -0.025 0.000 0.773 289 S HN 1.527 nan 8.310 nan 0.000 0.529 290 S N -0.952 114.731 115.700 -0.029 0.000 2.565 290 S HA 0.668 5.138 4.470 0.000 0.000 0.269 290 S C 0.024 174.613 174.600 -0.017 0.000 1.153 290 S CA -0.150 58.035 58.200 -0.025 0.000 0.835 290 S CB 0.927 64.112 63.200 -0.026 0.000 1.122 290 S HN 0.439 nan 8.310 nan 0.000 0.462 291 A N 1.709 124.526 122.820 -0.005 0.000 2.238 291 A HA 0.413 4.733 4.320 0.000 0.000 0.208 291 A C 1.125 178.716 177.584 0.011 0.000 1.177 291 A CA 0.559 52.609 52.037 0.021 0.000 0.804 291 A CB -0.711 18.310 19.000 0.036 0.000 0.823 291 A HN 1.069 nan 8.150 nan 0.000 0.482 292 S N -0.187 115.501 115.700 -0.019 0.000 2.560 292 S HA 0.023 4.493 4.470 0.000 0.000 0.284 292 S C 1.119 175.659 174.600 -0.100 0.000 1.327 292 S CA 0.334 58.509 58.200 -0.041 0.000 1.055 292 S CB 0.775 63.949 63.200 -0.043 0.000 0.868 292 S HN 0.592 nan 8.310 nan 0.000 0.506 293 E N 2.620 122.743 120.200 -0.129 0.000 2.077 293 E HA -0.240 4.111 4.350 0.000 0.000 0.193 293 E C 1.952 178.376 176.600 -0.294 0.000 0.989 293 E CA 1.458 57.683 56.400 -0.292 0.000 0.800 293 E CB -0.245 29.327 29.700 -0.214 0.000 0.746 293 E HN 0.886 nan 8.360 nan 0.000 0.452 294 Q N 0.120 119.819 119.800 -0.167 0.000 2.084 294 Q HA -0.206 4.134 4.340 0.000 0.000 0.202 294 Q C 1.350 177.275 176.000 -0.125 0.000 0.978 294 Q CA 1.974 57.696 55.803 -0.134 0.000 0.844 294 Q CB 0.058 28.745 28.738 -0.084 0.000 0.898 294 Q HN 0.299 nan 8.270 nan 0.000 0.426 295 D N 0.398 120.734 120.400 -0.106 0.000 2.123 295 D HA -0.099 4.541 4.640 0.000 0.000 0.200 295 D C 1.958 178.204 176.300 -0.089 0.000 0.976 295 D CA 0.985 54.937 54.000 -0.080 0.000 0.831 295 D CB -0.184 40.582 40.800 -0.056 0.000 0.974 295 D HN 0.348 nan 8.370 nan 0.000 0.469 296 I N 0.562 121.054 120.570 -0.130 0.000 2.163 296 I HA -0.237 3.933 4.170 0.000 0.000 0.243 296 I C 2.399 178.437 176.117 -0.132 0.000 1.085 296 I CA 0.720 61.949 61.300 -0.119 0.000 1.347 296 I CB -0.199 37.689 38.000 -0.187 0.000 1.044 296 I HN -0.108 nan 8.210 nan 0.000 0.408 297 V N -0.095 119.670 119.914 -0.249 0.000 2.343 297 V HA -0.311 3.810 4.120 0.000 0.000 0.247 297 V C 2.607 178.656 176.094 -0.075 0.000 1.051 297 V CA 2.193 64.390 62.300 -0.173 0.000 1.036 297 V CB -0.547 31.141 31.823 -0.224 0.000 0.654 297 V HN 0.449 nan 8.190 nan 0.000 0.451 298 S N -0.522 115.131 115.700 -0.078 0.000 2.359 298 S HA -0.240 4.230 4.470 0.000 0.000 0.224 298 S C 2.111 176.704 174.600 -0.011 0.000 1.035 298 S CA 2.450 60.624 58.200 -0.044 0.000 1.018 298 S CB -0.384 62.789 63.200 -0.046 0.000 0.876 298 S HN 0.708 nan 8.310 nan 0.000 0.448 299 T N 2.407 116.957 114.554 -0.007 0.000 2.708 299 T HA 0.016 4.366 4.350 0.000 0.000 0.266 299 T C 1.744 176.476 174.700 0.052 0.000 1.037 299 T CA 1.504 63.615 62.100 0.018 0.000 1.146 299 T CB -0.382 68.495 68.868 0.016 0.000 0.865 299 T HN 0.384 nan 8.240 nan 0.000 0.435 300 I N 0.873 121.487 120.570 0.073 0.000 2.127 300 I HA -0.178 3.993 4.170 0.000 0.000 0.241 300 I C 2.478 178.701 176.117 0.175 0.000 1.075 300 I CA 1.100 62.480 61.300 0.134 0.000 1.334 300 I CB -0.492 37.615 38.000 0.179 0.000 1.040 300 I HN 0.088 nan 8.210 nan 0.000 0.405 301 V N 0.878 120.882 119.914 0.149 0.000 2.392 301 V HA -0.273 3.847 4.120 0.000 0.000 0.249 301 V C 2.592 178.784 176.094 0.164 0.000 1.059 301 V CA 2.204 64.617 62.300 0.189 0.000 1.051 301 V CB -0.843 30.978 31.823 -0.003 0.000 0.658 301 V HN 0.627 nan 8.190 nan 0.000 0.455 302 S N -0.150 115.603 115.700 0.089 0.000 2.453 302 S HA -0.130 4.340 4.470 0.000 0.000 0.231 302 S C 1.426 176.065 174.600 0.065 0.000 1.005 302 S CA 1.671 59.909 58.200 0.063 0.000 0.949 302 S CB -0.598 62.622 63.200 0.034 0.000 0.774 302 S HN 0.768 nan 8.310 nan 0.000 0.510 303 N N 0.498 119.244 118.700 0.076 0.000 2.184 303 N HA 0.457 5.198 4.740 0.000 0.000 0.206 303 N C 0.067 175.596 175.510 0.032 0.000 1.151 303 N CA 0.209 53.288 53.050 0.050 0.000 0.878 303 N CB 0.846 39.359 38.487 0.044 0.000 1.014 303 N HN 0.468 nan 8.380 nan 0.000 0.512 304 A N 0.586 123.439 122.820 0.056 0.000 2.346 304 A HA 0.657 4.977 4.320 0.000 0.000 0.313 304 A C -0.085 177.405 177.584 -0.157 0.000 1.140 304 A CA -0.491 51.487 52.037 -0.099 0.000 0.826 304 A CB 0.841 19.719 19.000 -0.204 0.000 1.332 304 A HN 0.085 nan 8.150 nan 0.000 0.457 305 T N -1.484 112.826 114.554 -0.407 0.000 2.855 305 T HA 0.768 5.118 4.350 0.000 0.000 0.281 305 T C -0.980 173.351 174.700 -0.616 0.000 1.007 305 T CA -0.334 61.593 62.100 -0.287 0.000 1.009 305 T CB 0.536 69.313 68.868 -0.151 0.000 0.983 305 T HN 0.367 nan 8.240 nan 0.000 0.455 306 F N 0.471 120.414 119.950 -0.012 0.000 2.569 306 F HA 0.443 4.971 4.527 0.000 0.000 0.312 306 F C 1.249 177.047 175.800 -0.003 0.000 1.109 306 F CA -1.159 56.833 58.000 -0.014 0.000 0.919 306 F CB 2.136 41.123 39.000 -0.022 0.000 1.211 306 F HN 0.661 nan 8.300 nan 0.000 0.446 307 E N 0.833 121.127 120.200 0.156 0.000 2.265 307 E HA -0.033 4.317 4.350 0.000 0.000 0.196 307 E C 0.204 176.863 176.600 0.098 0.000 0.996 307 E CA 1.121 57.582 56.400 0.100 0.000 0.832 307 E CB 0.177 29.923 29.700 0.077 0.000 0.756 307 E HN 0.574 nan 8.360 nan 0.000 0.491 308 S N -2.174 113.598 115.700 0.119 0.000 2.636 308 S HA 0.088 4.558 4.470 0.000 0.000 0.266 308 S C 0.759 175.381 174.600 0.036 0.000 1.147 308 S CA -0.270 57.971 58.200 0.067 0.000 0.815 308 S CB 1.048 64.276 63.200 0.046 0.000 1.119 308 S HN 0.029 nan 8.310 nan 0.000 0.470 309 T N -0.995 113.553 114.554 -0.010 0.000 2.867 309 T HA -0.031 4.319 4.350 0.000 0.000 0.268 309 T C 1.225 175.889 174.700 -0.060 0.000 1.057 309 T CA 1.415 63.476 62.100 -0.066 0.000 1.136 309 T CB -0.602 68.232 68.868 -0.057 0.000 0.874 309 T HN 0.595 nan 8.240 nan 0.000 0.466 310 E N 1.437 121.625 120.200 -0.019 0.000 2.072 310 E HA -0.110 4.240 4.350 0.000 0.000 0.191 310 E C 2.185 178.789 176.600 0.006 0.000 0.985 310 E CA 1.402 57.797 56.400 -0.008 0.000 0.801 310 E CB -0.432 29.273 29.700 0.007 0.000 0.750 310 E HN 0.631 nan 8.360 nan 0.000 0.452 311 E N 1.370 121.594 120.200 0.040 0.000 2.077 311 E HA -0.194 4.156 4.350 0.000 0.000 0.193 311 E C 2.127 178.794 176.600 0.112 0.000 0.989 311 E CA 1.355 57.812 56.400 0.096 0.000 0.800 311 E CB -0.095 29.694 29.700 0.147 0.000 0.746 311 E HN 0.271 nan 8.360 nan 0.000 0.452 312 Q N 0.261 120.052 119.800 -0.015 0.000 2.084 312 Q HA -0.236 4.105 4.340 0.000 0.000 0.202 312 Q C 2.151 178.003 176.000 -0.248 0.000 0.978 312 Q CA 1.796 57.353 55.803 -0.411 0.000 0.844 312 Q CB -0.132 28.090 28.738 -0.861 0.000 0.898 312 Q HN 0.161 nan 8.270 nan 0.000 0.426 313 K N 0.309 120.622 120.400 -0.145 0.000 2.057 313 K HA -0.203 4.118 4.320 0.000 0.000 0.207 313 K C 2.279 178.859 176.600 -0.033 0.000 1.049 313 K CA 1.231 57.467 56.287 -0.085 0.000 0.931 313 K CB -0.158 32.307 32.500 -0.058 0.000 0.714 313 K HN 0.093 nan 8.250 nan 0.000 0.440 314 R N 0.802 121.298 120.500 -0.007 0.000 2.070 314 R HA -0.116 4.224 4.340 0.000 0.000 0.233 314 R C 2.278 178.588 176.300 0.016 0.000 1.137 314 R CA 1.825 57.938 56.100 0.022 0.000 0.945 314 R CB -0.337 29.991 30.300 0.047 0.000 0.845 314 R HN 0.243 nan 8.270 nan 0.000 0.430 315 I N 0.530 121.093 120.570 -0.013 0.000 2.226 315 I HA -0.252 3.919 4.170 0.000 0.000 0.245 315 I C 2.352 178.346 176.117 -0.206 0.000 1.100 315 I CA 0.998 62.175 61.300 -0.206 0.000 1.374 315 I CB -0.201 37.716 38.000 -0.139 0.000 1.057 315 I HN 0.062 nan 8.210 nan 0.000 0.413 316 V N 1.172 121.058 119.914 -0.046 0.000 2.332 316 V HA -0.309 3.812 4.120 0.000 0.000 0.248 316 V C 2.722 178.866 176.094 0.084 0.000 1.055 316 V CA 2.046 64.373 62.300 0.045 0.000 1.038 316 V CB -1.018 30.828 31.823 0.037 0.000 0.651 316 V HN 0.509 nan 8.190 nan 0.000 0.450 317 A N 0.385 123.239 122.820 0.056 0.000 1.930 317 A HA -0.051 4.269 4.320 0.000 0.000 0.217 317 A C 2.395 180.053 177.584 0.122 0.000 1.175 317 A CA 1.800 53.890 52.037 0.088 0.000 0.627 317 A CB -1.049 17.987 19.000 0.060 0.000 0.815 317 A HN 0.529 nan 8.150 nan 0.000 0.443 318 G N -0.207 108.667 108.800 0.123 0.000 2.402 318 G HA2 -0.114 3.847 3.960 0.000 0.000 0.216 318 G HA3 -0.114 3.847 3.960 0.000 0.000 0.216 318 G C 1.532 176.617 174.900 0.308 0.000 1.162 318 G CA 0.925 46.214 45.100 0.315 0.000 0.777 318 G HN 0.425 nan 8.290 nan 0.000 0.539 319 L N 0.061 121.281 121.223 -0.005 0.000 2.083 319 L HA -0.041 4.300 4.340 0.000 0.000 0.209 319 L C 2.796 179.368 176.870 -0.497 0.000 1.083 319 L CA 1.485 56.162 54.840 -0.272 0.000 0.752 319 L CB -0.295 41.516 42.059 -0.413 0.000 0.899 319 L HN 0.220 nan 8.230 nan 0.000 0.433 320 K N -0.413 119.806 120.400 -0.302 0.000 2.097 320 K HA -0.254 4.067 4.320 0.000 0.000 0.205 320 K C 2.108 178.653 176.600 -0.093 0.000 1.050 320 K CA 1.467 57.622 56.287 -0.220 0.000 0.938 320 K CB -0.280 32.303 32.500 0.138 0.000 0.718 320 K HN 0.288 nan 8.250 nan 0.000 0.442 321 W N 1.537 122.756 121.300 -0.134 0.000 2.342 321 W HA -0.176 4.484 4.660 -0.000 0.000 0.297 321 W C 1.222 177.655 176.519 -0.144 0.000 1.213 321 W CA 1.312 58.603 57.345 -0.091 0.000 1.251 321 W CB -0.186 29.251 29.460 -0.038 0.000 1.136 321 W HN 0.006 nan 8.180 nan 0.000 0.526 322 L N 0.661 121.743 121.223 -0.236 0.000 2.265 322 L HA 0.013 4.353 4.340 0.000 0.000 0.215 322 L C 2.134 178.643 176.870 -0.601 0.000 1.117 322 L CA 1.301 55.832 54.840 -0.515 0.000 0.782 322 L CB -1.127 40.706 42.059 -0.377 0.000 0.914 322 L HN 0.389 nan 8.230 nan 0.000 0.441 323 G N 0.436 108.918 108.800 -0.531 0.000 2.157 323 G HA2 -0.290 3.671 3.960 0.000 0.000 0.239 323 G HA3 -0.290 3.671 3.960 0.000 0.000 0.239 323 G C 0.818 175.358 174.900 -0.600 0.000 0.982 323 G CA 0.312 45.146 45.100 -0.443 0.000 0.650 323 G HN 0.521 nan 8.290 nan 0.000 0.527 324 I N -2.735 117.281 120.570 -0.923 0.000 3.083 324 I HA 0.309 4.479 4.170 0.000 0.000 0.273 324 I C 1.741 177.806 176.117 -0.087 0.000 1.297 324 I CA 0.781 61.552 61.300 -0.883 0.000 1.452 324 I CB -0.367 37.019 38.000 -1.023 0.000 1.078 324 I HN 0.200 nan 8.210 nan 0.000 0.484 325 F N 1.270 121.193 119.950 -0.045 0.000 2.678 325 F HA 0.242 4.768 4.527 -0.001 0.000 0.305 325 F C 1.668 177.512 175.800 0.073 0.000 1.090 325 F CA -0.678 57.349 58.000 0.045 0.000 1.272 325 F CB 0.287 39.295 39.000 0.014 0.000 1.060 325 F HN 0.141 nan 8.300 nan 0.000 0.576 326 S N -0.620 115.212 115.700 0.220 0.000 2.671 326 S HA 0.144 4.614 4.470 0.000 0.000 0.272 326 S C 0.723 175.446 174.600 0.205 0.000 1.174 326 S CA -0.658 57.647 58.200 0.176 0.000 1.004 326 S CB 1.005 64.267 63.200 0.103 0.000 1.077 326 S HN 0.065 nan 8.310 nan 0.000 0.553 327 D N -0.207 120.281 120.400 0.147 0.000 2.333 327 D HA 0.050 4.690 4.640 0.000 0.000 0.208 327 D C 0.439 176.817 176.300 0.129 0.000 0.984 327 D CA 0.374 54.450 54.000 0.125 0.000 0.873 327 D CB -0.079 40.770 40.800 0.083 0.000 0.935 327 D HN 0.555 nan 8.370 nan 0.000 0.521 328 K N 2.129 122.621 120.400 0.153 0.000 2.511 328 K HA -0.055 4.265 4.320 0.000 0.000 0.280 328 K C 0.018 176.708 176.600 0.150 0.000 1.008 328 K CA 0.277 56.654 56.287 0.150 0.000 1.050 328 K CB 0.535 33.141 32.500 0.176 0.000 0.889 328 K HN -0.173 nan 8.250 nan 0.000 0.484 329 K N 4.925 125.353 120.400 0.048 0.000 2.326 329 K HA 0.115 4.435 4.320 0.000 0.000 0.275 329 K C 0.611 177.110 176.600 -0.169 0.000 1.018 329 K CA -0.370 55.884 56.287 -0.056 0.000 0.962 329 K CB 0.436 32.911 32.500 -0.043 0.000 0.953 329 K HN 0.557 nan 8.250 nan 0.000 0.475 330 I N -1.481 118.841 120.570 -0.414 0.000 2.945 330 I HA 0.112 4.283 4.170 0.000 0.000 0.292 330 I C -0.146 175.809 176.117 -0.270 0.000 1.093 330 I CA -0.298 60.634 61.300 -0.612 0.000 1.336 330 I CB 0.858 38.304 38.000 -0.922 0.000 1.435 330 I HN 0.295 nan 8.210 nan 0.000 0.593 331 T N 4.813 119.253 114.554 -0.190 0.000 2.910 331 T HA 0.345 4.695 4.350 0.000 0.000 0.323 331 T C -2.413 172.215 174.700 -0.120 0.000 1.091 331 T CA -0.984 61.058 62.100 -0.097 0.000 0.960 331 T CB 0.330 69.180 68.868 -0.029 0.000 1.024 331 T HN 0.491 nan 8.240 nan 0.000 0.509 332 P HA 0.147 nan 4.420 nan 0.000 0.258 332 P C 0.243 177.486 177.300 -0.094 0.000 1.187 332 P CA 0.047 63.072 63.100 -0.125 0.000 0.767 332 P CB 0.421 32.057 31.700 -0.106 0.000 0.770 333 R N 2.734 123.176 120.500 -0.097 0.000 2.616 333 R HA 0.272 4.612 4.340 0.000 0.000 0.427 333 R C 1.349 177.596 176.300 -0.088 0.000 1.030 333 R CA 0.293 56.349 56.100 -0.072 0.000 1.133 333 R CB 0.351 30.626 30.300 -0.042 0.000 1.444 333 R HN 0.754 nan 8.270 nan 0.000 0.578 334 G N 1.843 110.566 108.800 -0.128 0.000 2.609 334 G HA2 -0.417 3.544 3.960 0.000 0.000 0.235 334 G HA3 -0.417 3.544 3.960 0.000 0.000 0.235 334 G C 0.049 174.833 174.900 -0.193 0.000 1.177 334 G CA 0.827 45.834 45.100 -0.156 0.000 0.707 334 G HN 0.547 nan 8.290 nan 0.000 0.513 335 N N -0.515 118.103 118.700 -0.137 0.000 2.312 335 N HA 0.782 5.523 4.740 0.000 0.000 0.296 335 N C 1.006 176.478 175.510 -0.064 0.000 1.193 335 N CA 0.574 53.551 53.050 -0.122 0.000 0.773 335 N CB 1.270 39.712 38.487 -0.074 0.000 1.435 335 N HN 0.798 nan 8.380 nan 0.000 0.484 336 A N 0.826 123.622 122.820 -0.041 0.000 1.892 336 A HA -0.178 4.143 4.320 0.000 0.000 0.218 336 A C 1.841 179.529 177.584 0.173 0.000 1.188 336 A CA 1.534 53.606 52.037 0.059 0.000 0.631 336 A CB -1.196 17.793 19.000 -0.018 0.000 0.822 336 A HN 0.749 nan 8.150 nan 0.000 0.447 337 L N -0.524 120.767 121.223 0.114 0.000 1.970 337 L HA -0.247 4.093 4.340 0.000 0.000 0.212 337 L C 2.035 178.971 176.870 0.110 0.000 1.071 337 L CA 2.436 57.350 54.840 0.124 0.000 0.751 337 L CB -0.491 41.608 42.059 0.068 0.000 0.889 337 L HN 0.366 nan 8.230 nan 0.000 0.432 338 D N -0.999 119.436 120.400 0.057 0.000 2.144 338 D HA -0.155 4.485 4.640 0.000 0.000 0.199 338 D C 2.101 178.440 176.300 0.065 0.000 0.984 338 D CA 1.792 55.814 54.000 0.036 0.000 0.834 338 D CB -0.133 40.665 40.800 -0.004 0.000 0.955 338 D HN 0.419 nan 8.370 nan 0.000 0.465 339 T N 1.318 115.922 114.554 0.083 0.000 2.777 339 T HA -0.119 4.231 4.350 0.000 0.000 0.266 339 T C 1.923 176.793 174.700 0.284 0.000 1.040 339 T CA 0.426 62.583 62.100 0.094 0.000 1.141 339 T CB -0.213 68.660 68.868 0.009 0.000 0.868 339 T HN 0.039 nan 8.240 nan 0.000 0.444 340 L N 0.883 122.347 121.223 0.402 0.000 2.056 340 L HA 0.021 4.361 4.340 0.000 0.000 0.207 340 L C 2.647 179.666 176.870 0.248 0.000 1.078 340 L CA 1.393 56.501 54.840 0.447 0.000 0.749 340 L CB -1.157 41.128 42.059 0.377 0.000 0.901 340 L HN 0.351 nan 8.230 nan 0.000 0.433 341 C N -0.250 119.151 119.300 0.169 0.000 2.398 341 C HA -0.240 4.220 4.460 0.000 0.000 0.276 341 C C 3.036 178.072 174.990 0.075 0.000 1.222 341 C CA 1.080 60.152 59.018 0.091 0.000 1.746 341 C CB -1.439 26.315 27.740 0.023 0.000 2.039 341 C HN 0.727 nan 8.230 nan 0.000 0.470 342 A N -0.974 121.899 122.820 0.089 0.000 1.917 342 A HA -0.208 4.112 4.320 0.000 0.000 0.219 342 A C 2.280 179.931 177.584 0.113 0.000 1.182 342 A CA 2.771 54.852 52.037 0.073 0.000 0.633 342 A CB -1.243 17.795 19.000 0.064 0.000 0.819 342 A HN 0.648 nan 8.150 nan 0.000 0.448 343 T N 0.137 114.806 114.554 0.193 0.000 2.942 343 T HA 0.050 4.400 4.350 0.000 0.000 0.265 343 T C 1.755 176.502 174.700 0.080 0.000 1.062 343 T CA 1.086 63.286 62.100 0.168 0.000 1.139 343 T CB -0.284 68.754 68.868 0.283 0.000 0.883 343 T HN 0.378 nan 8.240 nan 0.000 0.468 344 L N 0.723 122.022 121.223 0.127 0.000 2.027 344 L HA -0.079 4.262 4.340 0.000 0.000 0.206 344 L C 2.612 179.695 176.870 0.355 0.000 1.074 344 L CA 1.466 56.439 54.840 0.221 0.000 0.745 344 L CB -0.610 41.657 42.059 0.347 0.000 0.898 344 L HN 0.296 nan 8.230 nan 0.000 0.433 345 E N -0.023 120.315 120.200 0.231 0.000 2.160 345 E HA -0.267 4.083 4.350 0.000 0.000 0.195 345 E C 2.070 178.771 176.600 0.168 0.000 0.991 345 E CA 1.183 57.681 56.400 0.163 0.000 0.810 345 E CB 0.009 29.698 29.700 -0.018 0.000 0.742 345 E HN 0.452 nan 8.360 nan 0.000 0.466 346 E N 0.538 120.801 120.200 0.106 0.000 2.072 346 E HA -0.122 4.229 4.350 0.000 0.000 0.190 346 E C 1.521 178.140 176.600 0.032 0.000 0.982 346 E CA 0.888 57.322 56.400 0.056 0.000 0.803 346 E CB 0.249 29.965 29.700 0.026 0.000 0.755 346 E HN 0.050 nan 8.360 nan 0.000 0.453 347 K N -0.744 119.652 120.400 -0.007 0.000 2.361 347 K HA 0.159 4.479 4.320 0.000 0.000 0.194 347 K C 0.625 177.293 176.600 0.113 0.000 1.032 347 K CA 0.189 56.429 56.287 -0.080 0.000 1.048 347 K CB 0.505 32.712 32.500 -0.488 0.000 0.842 347 K HN 0.119 nan 8.250 nan 0.000 0.526 348 M N 1.093 120.786 119.600 0.156 0.000 2.959 348 M HA 0.176 4.656 4.480 0.000 0.000 0.337 348 M C -0.509 175.796 176.300 0.008 0.000 1.220 348 M CA -0.308 55.027 55.300 0.058 0.000 0.893 348 M CB 1.038 33.572 32.600 -0.109 0.000 1.322 348 M HN -0.163 nan 8.290 nan 0.000 0.519 349 Q N 0.215 120.073 119.800 0.096 0.000 2.222 349 Q HA 0.491 4.831 4.340 0.000 0.000 0.252 349 Q C -1.004 175.015 176.000 0.033 0.000 0.926 349 Q CA -0.148 55.744 55.803 0.149 0.000 0.899 349 Q CB 1.032 29.896 28.738 0.211 0.000 1.250 349 Q HN 0.279 nan 8.270 nan 0.000 0.441 350 F N 1.775 121.804 119.950 0.130 0.000 2.484 350 F HA 0.141 4.668 4.527 0.001 0.000 0.360 350 F C 0.859 176.717 175.800 0.097 0.000 1.101 350 F CA 0.428 58.483 58.000 0.091 0.000 1.251 350 F CB 0.672 39.725 39.000 0.089 0.000 1.132 350 F HN 0.456 nan 8.300 nan 0.000 0.570 351 E N 0.728 121.077 120.200 0.248 0.000 2.254 351 E HA 0.200 4.550 4.350 0.000 0.000 0.258 351 E C -0.798 175.898 176.600 0.160 0.000 1.033 351 E CA -1.241 55.262 56.400 0.172 0.000 0.893 351 E CB 0.736 30.508 29.700 0.120 0.000 1.204 351 E HN 0.387 nan 8.360 nan 0.000 0.425 352 E N 0.016 120.285 120.200 0.115 0.000 2.765 352 E HA -0.058 4.293 4.350 0.000 0.000 0.256 352 E C 0.711 177.362 176.600 0.086 0.000 0.935 352 E CA 1.750 58.204 56.400 0.090 0.000 0.954 352 E CB -0.190 29.551 29.700 0.068 0.000 0.908 352 E HN 0.700 nan 8.360 nan 0.000 0.500 353 G N 3.568 112.414 108.800 0.076 0.000 2.234 353 G HA2 -0.322 3.638 3.960 0.000 0.000 0.260 353 G HA3 -0.322 3.638 3.960 0.000 0.000 0.260 353 G C 0.120 175.070 174.900 0.084 0.000 0.987 353 G CA 0.418 45.557 45.100 0.065 0.000 0.625 353 G HN 0.566 nan 8.290 nan 0.000 0.532 354 E N 0.396 120.675 120.200 0.132 0.000 2.345 354 E HA 0.603 4.953 4.350 0.000 0.000 0.259 354 E C 0.638 177.319 176.600 0.135 0.000 1.117 354 E CA -0.262 56.252 56.400 0.191 0.000 0.913 354 E CB 0.599 30.493 29.700 0.323 0.000 1.057 354 E HN 0.715 nan 8.360 nan 0.000 0.432 355 R N 0.141 120.721 120.500 0.134 0.000 2.774 355 R HA 0.325 4.665 4.340 0.000 0.000 0.272 355 R C -1.179 175.074 176.300 -0.077 0.000 1.000 355 R CA -0.973 55.102 56.100 -0.042 0.000 0.906 355 R CB 1.032 31.372 30.300 0.068 0.000 1.227 355 R HN 0.485 nan 8.270 nan 0.000 0.468 356 D N 1.424 121.629 120.400 -0.324 0.000 2.529 356 D HA 0.510 5.150 4.640 0.000 0.000 0.273 356 D C -0.690 175.583 176.300 -0.045 0.000 1.197 356 D CA -0.650 53.234 54.000 -0.195 0.000 1.070 356 D CB 1.190 41.760 40.800 -0.384 0.000 1.134 356 D HN 0.375 nan 8.370 nan 0.000 0.590 357 L N -0.660 120.508 121.223 -0.092 0.000 2.526 357 L HA 0.468 4.808 4.340 0.000 0.000 0.263 357 L C -1.874 174.855 176.870 -0.234 0.000 0.943 357 L CA -0.639 54.062 54.840 -0.232 0.000 0.859 357 L CB 2.064 43.956 42.059 -0.279 0.000 1.313 357 L HN 0.283 nan 8.230 nan 0.000 0.406 358 V N 5.592 125.355 119.914 -0.251 0.000 2.417 358 V HA 0.640 4.760 4.120 0.000 0.000 0.291 358 V C -0.308 175.614 176.094 -0.287 0.000 1.024 358 V CA -0.308 61.843 62.300 -0.248 0.000 0.861 358 V CB 1.610 33.314 31.823 -0.197 0.000 0.985 358 V HN 0.879 nan 8.190 nan 0.000 0.436 359 M N 7.187 126.568 119.600 -0.364 0.000 2.134 359 M HA 0.696 5.177 4.480 0.000 0.000 0.310 359 M C -1.730 174.311 176.300 -0.432 0.000 0.966 359 M CA -0.477 54.573 55.300 -0.417 0.000 0.922 359 M CB 1.414 33.628 32.600 -0.643 0.000 1.537 359 M HN 0.554 nan 8.290 nan 0.000 0.424 360 L N 4.577 125.590 121.223 -0.349 0.000 2.409 360 L HA 0.702 5.043 4.340 0.000 0.000 0.272 360 L C -1.725 174.927 176.870 -0.364 0.000 0.980 360 L CA 0.139 54.753 54.840 -0.376 0.000 0.826 360 L CB 1.993 43.854 42.059 -0.330 0.000 1.268 360 L HN 0.843 nan 8.230 nan 0.000 0.407 361 Q N 3.889 123.439 119.800 -0.416 0.000 2.268 361 Q HA 0.393 4.733 4.340 0.000 0.000 0.266 361 Q C -1.667 174.110 176.000 -0.373 0.000 1.006 361 Q CA -0.661 54.949 55.803 -0.322 0.000 0.824 361 Q CB 1.371 29.981 28.738 -0.213 0.000 1.306 361 Q HN 0.748 nan 8.270 nan 0.000 0.424 362 H N 2.514 121.494 119.070 -0.150 0.000 2.472 362 H HA 0.442 4.998 4.556 0.000 0.000 0.335 362 H C -0.755 174.337 175.328 -0.393 0.000 1.136 362 H CA -0.374 55.452 56.048 -0.369 0.000 1.264 362 H CB 1.767 31.386 29.762 -0.238 0.000 1.486 362 H HN 0.422 nan 8.280 nan 0.000 0.517 363 K N 2.599 122.673 120.400 -0.544 0.000 2.507 363 K HA 0.344 4.665 4.320 0.000 0.000 0.251 363 K C -1.748 174.564 176.600 -0.480 0.000 0.943 363 K CA -0.585 55.526 56.287 -0.294 0.000 0.794 363 K CB 1.114 33.558 32.500 -0.092 0.000 1.188 363 K HN 0.276 nan 8.250 nan 0.000 0.428 364 F N 2.274 122.280 119.950 0.093 0.000 2.477 364 F HA 0.323 4.850 4.527 0.001 0.000 0.335 364 F C 0.091 175.950 175.800 0.098 0.000 1.130 364 F CA -0.985 57.088 58.000 0.122 0.000 0.948 364 F CB 1.654 40.734 39.000 0.133 0.000 1.154 364 F HN 0.218 nan 8.300 nan 0.000 0.439 365 E N 4.567 124.919 120.200 0.253 0.000 2.081 365 E HA 0.424 4.774 4.350 0.000 0.000 0.281 365 E C -0.358 176.350 176.600 0.180 0.000 0.986 365 E CA -0.099 56.407 56.400 0.177 0.000 0.796 365 E CB 1.489 31.270 29.700 0.135 0.000 1.085 365 E HN 0.548 nan 8.360 nan 0.000 0.398 366 I N 1.486 122.145 120.570 0.149 0.000 2.493 366 I HA 0.224 4.394 4.170 0.000 0.000 0.298 366 I C 0.481 176.651 176.117 0.088 0.000 0.998 366 I CA -0.702 60.668 61.300 0.118 0.000 1.137 366 I CB 1.726 39.779 38.000 0.089 0.000 1.310 366 I HN 0.294 nan 8.210 nan 0.000 0.445 367 E N 6.118 126.366 120.200 0.081 0.000 2.141 367 E HA 0.256 4.607 4.350 0.000 0.000 0.259 367 E C -0.866 175.767 176.600 0.055 0.000 0.883 367 E CA -0.701 55.737 56.400 0.064 0.000 0.744 367 E CB 0.712 30.451 29.700 0.064 0.000 1.150 367 E HN 0.516 nan 8.360 nan 0.000 0.420 368 N N 3.176 121.903 118.700 0.045 0.000 2.326 368 N HA -0.054 4.686 4.740 0.000 0.000 0.239 368 N C 0.862 176.392 175.510 0.032 0.000 1.301 368 N CA 0.060 53.132 53.050 0.036 0.000 0.909 368 N CB 0.733 39.237 38.487 0.029 0.000 1.156 368 N HN 0.550 nan 8.380 nan 0.000 0.462 369 K N 0.486 120.902 120.400 0.027 0.000 2.103 369 K HA -0.183 4.137 4.320 0.000 0.000 0.207 369 K C 0.361 176.972 176.600 0.018 0.000 1.048 369 K CA 1.618 57.918 56.287 0.021 0.000 0.930 369 K CB -0.050 32.460 32.500 0.016 0.000 0.716 369 K HN 0.578 nan 8.250 nan 0.000 0.444 370 D N -1.225 119.185 120.400 0.018 0.000 2.323 370 D HA 0.050 4.691 4.640 0.000 0.000 0.239 370 D C 0.960 177.271 176.300 0.019 0.000 1.129 370 D CA 0.700 54.710 54.000 0.016 0.000 0.865 370 D CB 0.042 40.851 40.800 0.015 0.000 0.913 370 D HN 0.427 nan 8.370 nan 0.000 0.517 371 G N -0.461 108.352 108.800 0.022 0.000 2.205 371 G HA2 -0.321 3.639 3.960 0.000 0.000 0.261 371 G HA3 -0.321 3.639 3.960 0.000 0.000 0.261 371 G C 0.474 175.391 174.900 0.028 0.000 0.980 371 G CA 0.445 45.560 45.100 0.025 0.000 0.632 371 G HN 0.668 nan 8.290 nan 0.000 0.533 372 S N -0.164 115.553 115.700 0.027 0.000 2.589 372 S HA 0.657 5.127 4.470 0.000 0.000 0.265 372 S C 0.660 175.281 174.600 0.036 0.000 1.342 372 S CA 0.213 58.430 58.200 0.029 0.000 1.005 372 S CB 0.508 63.724 63.200 0.026 0.000 0.909 372 S HN 0.535 nan 8.310 nan 0.000 0.555 373 R N 1.328 121.851 120.500 0.039 0.000 2.686 373 R HA 0.507 4.847 4.340 0.000 0.000 0.283 373 R C -1.071 175.259 176.300 0.050 0.000 0.978 373 R CA -0.700 55.429 56.100 0.048 0.000 0.897 373 R CB 1.881 32.210 30.300 0.049 0.000 1.192 373 R HN 0.870 nan 8.270 nan 0.000 0.457 374 E N 0.463 120.700 120.200 0.061 0.000 2.430 374 E HA 0.406 4.756 4.350 0.000 0.000 0.279 374 E C -1.437 175.217 176.600 0.090 0.000 1.003 374 E CA -0.936 55.504 56.400 0.066 0.000 0.801 374 E CB 2.113 31.847 29.700 0.057 0.000 1.313 374 E HN 0.265 nan 8.360 nan 0.000 0.459 375 T N 1.468 116.079 114.554 0.096 0.000 2.792 375 T HA 0.486 4.837 4.350 0.000 0.000 0.280 375 T C -0.637 174.150 174.700 0.146 0.000 0.990 375 T CA -0.860 61.314 62.100 0.125 0.000 0.960 375 T CB 0.817 69.747 68.868 0.102 0.000 0.939 375 T HN 0.250 nan 8.240 nan 0.000 0.439 376 R N 1.952 122.582 120.500 0.217 0.000 2.637 376 R HA 0.725 5.065 4.340 0.000 0.000 0.291 376 R C -0.254 176.262 176.300 0.359 0.000 0.963 376 R CA -0.797 55.453 56.100 0.249 0.000 0.901 376 R CB 1.988 32.409 30.300 0.201 0.000 1.160 376 R HN 0.783 nan 8.270 nan 0.000 0.457 377 T N -2.332 112.391 114.554 0.281 0.000 2.907 377 T HA 0.470 4.821 4.350 0.000 0.000 0.292 377 T C -0.402 174.475 174.700 0.295 0.000 1.043 377 T CA -0.799 61.456 62.100 0.258 0.000 1.003 377 T CB 2.037 70.998 68.868 0.154 0.000 1.084 377 T HN 0.325 nan 8.240 nan 0.000 0.483 378 S N 0.981 116.871 115.700 0.317 0.000 2.707 378 S HA 0.685 5.155 4.470 0.000 0.000 0.303 378 S C -0.968 173.728 174.600 0.161 0.000 1.132 378 S CA -0.572 57.816 58.200 0.314 0.000 1.046 378 S CB 0.568 64.104 63.200 0.561 0.000 1.004 378 S HN 0.831 nan 8.310 nan 0.000 0.483 379 S N 3.465 119.214 115.700 0.081 0.000 2.568 379 S HA 0.801 5.271 4.470 0.000 0.000 0.293 379 S C -1.586 172.994 174.600 -0.033 0.000 1.089 379 S CA -0.696 57.511 58.200 0.012 0.000 0.945 379 S CB 1.699 64.958 63.200 0.098 0.000 1.077 379 S HN 0.706 nan 8.310 nan 0.000 0.485 380 L N 1.861 123.040 121.223 -0.074 0.000 2.482 380 L HA 0.690 5.030 4.340 0.000 0.000 0.269 380 L C -1.551 175.278 176.870 -0.068 0.000 0.967 380 L CA -0.394 54.396 54.840 -0.083 0.000 0.851 380 L CB 1.205 43.177 42.059 -0.145 0.000 1.242 380 L HN 0.885 nan 8.230 nan 0.000 0.404 381 C N 4.972 124.273 119.300 0.002 0.000 2.455 381 C HA 0.751 5.211 4.460 0.000 0.000 0.321 381 C C -0.660 174.329 174.990 -0.002 0.000 1.102 381 C CA -0.224 58.799 59.018 0.008 0.000 1.413 381 C CB 0.136 27.997 27.740 0.203 0.000 1.952 381 C HN 0.987 nan 8.230 nan 0.000 0.428 382 E N 3.969 124.113 120.200 -0.093 0.000 2.272 382 E HA 0.534 4.884 4.350 0.000 0.000 0.269 382 E C -1.626 174.906 176.600 -0.114 0.000 0.877 382 E CA -0.456 55.924 56.400 -0.033 0.000 0.755 382 E CB 1.353 31.050 29.700 -0.005 0.000 1.192 382 E HN 0.699 nan 8.360 nan 0.000 0.422 383 Y N 1.012 121.336 120.300 0.039 0.000 2.320 383 Y HA 0.489 5.039 4.550 0.001 0.000 0.324 383 Y C 1.024 176.923 175.900 -0.000 0.000 1.190 383 Y CA -0.036 58.081 58.100 0.030 0.000 1.215 383 Y CB 1.777 40.267 38.460 0.050 0.000 1.221 383 Y HN 0.603 nan 8.280 nan 0.000 0.486 384 G N 0.557 109.422 108.800 0.107 0.000 2.562 384 G HA2 0.507 4.467 3.960 0.000 0.000 0.275 384 G HA3 0.507 4.467 3.960 0.000 0.000 0.275 384 G C -0.769 174.158 174.900 0.044 0.000 1.196 384 G CA -0.629 44.492 45.100 0.035 0.000 0.908 384 G HN 0.840 nan 8.290 nan 0.000 0.524 385 A N 0.811 123.646 122.820 0.025 0.000 2.425 385 A HA 0.596 4.916 4.320 0.000 0.000 0.249 385 A C -2.045 175.538 177.584 -0.002 0.000 1.084 385 A CA -0.963 51.080 52.037 0.011 0.000 0.781 385 A CB 0.040 19.036 19.000 -0.007 0.000 1.019 385 A HN 0.464 nan 8.150 nan 0.000 0.490 386 P HA 0.029 nan 4.420 nan 0.000 0.266 386 P C -0.174 177.138 177.300 0.020 0.000 1.195 386 P CA -0.076 63.033 63.100 0.015 0.000 0.768 386 P CB 0.246 31.957 31.700 0.019 0.000 0.838 387 I N 2.431 123.024 120.570 0.038 0.000 2.668 387 I HA 0.050 4.221 4.170 0.000 0.000 0.285 387 I C 1.796 177.946 176.117 0.055 0.000 1.168 387 I CA 1.458 62.794 61.300 0.061 0.000 1.424 387 I CB -0.888 37.179 38.000 0.112 0.000 1.377 387 I HN 0.825 nan 8.210 nan 0.000 0.560 388 G N 4.620 113.449 108.800 0.049 0.000 2.232 388 G HA2 -0.293 3.667 3.960 0.000 0.000 0.226 388 G HA3 -0.293 3.667 3.960 0.000 0.000 0.226 388 G C 0.954 175.868 174.900 0.024 0.000 0.996 388 G CA 0.482 45.605 45.100 0.038 0.000 0.626 388 G HN 0.656 nan 8.290 nan 0.000 0.509 389 S N 0.162 115.872 115.700 0.017 0.000 2.496 389 S HA 0.391 4.862 4.470 0.000 0.000 0.224 389 S C 2.376 176.972 174.600 -0.007 0.000 0.996 389 S CA 1.659 59.860 58.200 0.002 0.000 0.927 389 S CB 0.128 63.325 63.200 -0.005 0.000 0.774 389 S HN 2.425 nan 8.310 nan 0.000 0.524 390 G N 0.455 109.257 108.800 0.004 0.000 2.176 390 G HA2 -0.114 3.846 3.960 0.000 0.000 0.253 390 G HA3 -0.114 3.846 3.960 0.000 0.000 0.253 390 G C 0.425 175.304 174.900 -0.035 0.000 0.979 390 G CA -0.005 45.095 45.100 0.000 0.000 0.641 390 G HN 1.079 nan 8.290 nan 0.000 0.530 391 G N -1.014 107.755 108.800 -0.052 0.000 2.547 391 G HA2 0.579 4.540 3.960 0.000 0.000 0.291 391 G HA3 0.579 4.540 3.960 0.000 0.000 0.291 391 G C -0.147 174.747 174.900 -0.009 0.000 1.211 391 G CA -0.731 44.287 45.100 -0.136 0.000 0.950 391 G HN 0.232 nan 8.290 nan 0.000 0.504 392 Y N -0.057 120.247 120.300 0.007 0.000 2.301 392 Y HA 0.390 4.941 4.550 0.001 0.000 0.328 392 Y C 1.346 177.233 175.900 -0.021 0.000 1.242 392 Y CA -1.387 56.714 58.100 0.000 0.000 1.323 392 Y CB 0.832 39.291 38.460 -0.003 0.000 1.266 392 Y HN 0.561 nan 8.280 nan 0.000 0.527 393 S N 0.324 116.107 115.700 0.139 0.000 2.614 393 S HA 0.461 4.931 4.470 0.000 0.000 0.265 393 S C 1.163 175.773 174.600 0.017 0.000 1.303 393 S CA -0.345 57.852 58.200 -0.004 0.000 1.000 393 S CB 1.158 64.308 63.200 -0.083 0.000 0.935 393 S HN 0.829 nan 8.310 nan 0.000 0.551 394 A N 1.138 123.937 122.820 -0.035 0.000 1.933 394 A HA -0.065 4.255 4.320 0.000 0.000 0.218 394 A C 2.068 179.615 177.584 -0.061 0.000 1.175 394 A CA 1.818 53.835 52.037 -0.033 0.000 0.628 394 A CB -0.921 18.039 19.000 -0.067 0.000 0.814 394 A HN 0.879 nan 8.150 nan 0.000 0.444 395 M N 0.376 119.931 119.600 -0.075 0.000 2.067 395 M HA -0.009 4.471 4.480 0.000 0.000 0.260 395 M C 2.175 178.431 176.300 -0.073 0.000 1.069 395 M CA 1.850 57.100 55.300 -0.084 0.000 1.117 395 M CB -0.772 31.805 32.600 -0.037 0.000 1.334 395 M HN 0.351 nan 8.290 nan 0.000 0.407 396 A N -0.071 122.728 122.820 -0.036 0.000 1.908 396 A HA -0.234 4.086 4.320 0.000 0.000 0.218 396 A C 2.289 179.762 177.584 -0.185 0.000 1.181 396 A CA 2.216 54.210 52.037 -0.072 0.000 0.627 396 A CB -0.906 18.069 19.000 -0.041 0.000 0.818 396 A HN 0.642 nan 8.150 nan 0.000 0.445 397 K N -0.213 120.104 120.400 -0.138 0.000 2.002 397 K HA -0.045 4.275 4.320 0.000 0.000 0.209 397 K C 1.699 178.214 176.600 -0.141 0.000 1.048 397 K CA 1.506 57.710 56.287 -0.138 0.000 0.930 397 K CB -0.339 32.208 32.500 0.077 0.000 0.714 397 K HN 0.454 nan 8.250 nan 0.000 0.438 398 L N 0.863 122.021 121.223 -0.108 0.000 2.551 398 L HA -0.077 4.264 4.340 0.000 0.000 0.228 398 L C 1.869 178.655 176.870 -0.141 0.000 1.153 398 L CA 0.101 54.872 54.840 -0.115 0.000 0.851 398 L CB 0.123 42.116 42.059 -0.111 0.000 0.959 398 L HN 0.084 nan 8.230 nan 0.000 0.451 399 V N -1.035 118.788 119.914 -0.153 0.000 2.743 399 V HA 0.121 4.241 4.120 0.000 0.000 0.237 399 V C 2.433 178.436 176.094 -0.152 0.000 1.113 399 V CA 1.259 63.468 62.300 -0.152 0.000 1.141 399 V CB -0.314 31.424 31.823 -0.142 0.000 0.873 399 V HN 0.379 nan 8.190 nan 0.000 0.486 400 G N 0.142 108.837 108.800 -0.176 0.000 2.408 400 G HA2 -0.159 3.802 3.960 0.000 0.000 0.217 400 G HA3 -0.159 3.802 3.960 0.000 0.000 0.217 400 G C 1.599 176.356 174.900 -0.238 0.000 1.150 400 G CA 1.378 46.358 45.100 -0.200 0.000 0.776 400 G HN 0.323 nan 8.290 nan 0.000 0.542 401 V N 1.699 121.441 119.914 -0.288 0.000 2.323 401 V HA -0.065 4.055 4.120 0.000 0.000 0.244 401 V C 0.258 176.166 176.094 -0.310 0.000 1.041 401 V CA 1.914 63.984 62.300 -0.383 0.000 1.025 401 V CB -0.883 30.625 31.823 -0.525 0.000 0.656 401 V HN 0.249 nan 8.190 nan 0.000 0.451 402 P HA -0.152 nan 4.420 nan 0.000 0.216 402 P C 1.990 179.198 177.300 -0.153 0.000 1.150 402 P CA 1.495 64.501 63.100 -0.157 0.000 0.837 402 P CB -0.180 31.459 31.700 -0.102 0.000 0.786 403 C N -0.257 118.955 119.300 -0.146 0.000 2.432 403 C HA -0.058 4.402 4.460 0.000 0.000 0.277 403 C C 2.807 177.718 174.990 -0.132 0.000 1.249 403 C CA 1.550 60.496 59.018 -0.119 0.000 1.725 403 C CB -1.655 26.023 27.740 -0.103 0.000 2.028 403 C HN 0.209 nan 8.230 nan 0.000 0.477 404 A N -0.042 122.684 122.820 -0.157 0.000 1.902 404 A HA -0.072 4.248 4.320 0.000 0.000 0.217 404 A C 2.344 179.818 177.584 -0.184 0.000 1.181 404 A CA 2.290 54.240 52.037 -0.146 0.000 0.623 404 A CB -0.907 18.003 19.000 -0.150 0.000 0.818 404 A HN 0.499 nan 8.150 nan 0.000 0.443 405 V N -0.199 119.561 119.914 -0.255 0.000 2.407 405 V HA -0.247 3.873 4.120 0.000 0.000 0.248 405 V C 3.033 178.801 176.094 -0.543 0.000 1.055 405 V CA 1.910 63.953 62.300 -0.429 0.000 1.049 405 V CB -1.182 30.395 31.823 -0.411 0.000 0.662 405 V HN 0.625 nan 8.190 nan 0.000 0.455 406 A N -0.294 122.356 122.820 -0.285 0.000 1.902 406 A HA -0.147 4.173 4.320 0.000 0.000 0.217 406 A C 2.405 179.948 177.584 -0.069 0.000 1.181 406 A CA 1.960 53.918 52.037 -0.132 0.000 0.623 406 A CB -0.670 18.294 19.000 -0.060 0.000 0.818 406 A HN 0.319 nan 8.150 nan 0.000 0.443 407 V N 0.274 120.139 119.914 -0.083 0.000 2.287 407 V HA -0.318 3.802 4.120 0.000 0.000 0.248 407 V C 2.477 178.565 176.094 -0.010 0.000 1.053 407 V CA 2.503 64.781 62.300 -0.035 0.000 1.027 407 V CB -0.703 31.097 31.823 -0.038 0.000 0.646 407 V HN 0.569 nan 8.190 nan 0.000 0.447 408 K N -0.862 119.509 120.400 -0.049 0.000 2.097 408 K HA -0.147 4.174 4.320 0.000 0.000 0.206 408 K C 2.063 178.765 176.600 0.170 0.000 1.049 408 K CA 1.463 57.759 56.287 0.015 0.000 0.933 408 K CB -0.273 32.202 32.500 -0.042 0.000 0.717 408 K HN 0.322 nan 8.250 nan 0.000 0.442 409 F N 0.510 120.454 119.950 -0.011 0.000 2.259 409 F HA -0.108 4.419 4.527 0.000 0.000 0.298 409 F C 2.225 177.991 175.800 -0.055 0.000 1.088 409 F CA 0.420 58.406 58.000 -0.024 0.000 1.358 409 F CB -0.833 38.155 39.000 -0.020 0.000 1.040 409 F HN -0.237 nan 8.300 nan 0.000 0.505 410 V N 0.041 120.024 119.914 0.116 0.000 2.379 410 V HA -0.248 3.872 4.120 0.000 0.000 0.245 410 V C 2.500 178.548 176.094 -0.077 0.000 1.044 410 V CA 1.236 63.506 62.300 -0.051 0.000 1.036 410 V CB -0.712 31.051 31.823 -0.100 0.000 0.664 410 V HN 0.231 nan 8.190 nan 0.000 0.453 411 L N 1.102 122.333 121.223 0.014 0.000 2.083 411 L HA -0.159 4.182 4.340 0.000 0.000 0.209 411 L C 2.115 179.012 176.870 0.045 0.000 1.083 411 L CA 1.919 56.785 54.840 0.043 0.000 0.752 411 L CB -0.649 41.447 42.059 0.062 0.000 0.899 411 L HN 0.575 nan 8.230 nan 0.000 0.433 412 D N -1.257 119.181 120.400 0.063 0.000 2.339 412 D HA 0.082 4.723 4.640 0.000 0.000 0.217 412 D C 1.395 177.701 176.300 0.010 0.000 1.050 412 D CA 0.686 54.715 54.000 0.049 0.000 0.856 412 D CB 0.462 41.308 40.800 0.076 0.000 0.922 412 D HN 0.248 nan 8.370 nan 0.000 0.518 413 G N -0.594 108.199 108.800 -0.012 0.000 2.195 413 G HA2 -0.357 3.603 3.960 0.000 0.000 0.246 413 G HA3 -0.357 3.603 3.960 0.000 0.000 0.246 413 G C 1.267 176.120 174.900 -0.079 0.000 0.984 413 G CA 0.547 45.620 45.100 -0.044 0.000 0.633 413 G HN 0.337 nan 8.290 nan 0.000 0.525 414 T N 0.487 114.974 114.554 -0.112 0.000 2.759 414 T HA 0.067 4.418 4.350 0.000 0.000 0.269 414 T C 1.290 175.882 174.700 -0.180 0.000 1.042 414 T CA 1.296 63.240 62.100 -0.260 0.000 1.140 414 T CB 0.030 68.493 68.868 -0.675 0.000 0.864 414 T HN 0.465 nan 8.240 nan 0.000 0.455 415 I N 2.064 122.590 120.570 -0.073 0.000 2.337 415 I HA 0.192 4.362 4.170 0.000 0.000 0.285 415 I C 0.719 176.797 176.117 -0.067 0.000 1.041 415 I CA -0.295 60.982 61.300 -0.039 0.000 1.199 415 I CB 1.392 39.410 38.000 0.031 0.000 1.370 415 I HN 0.153 nan 8.210 nan 0.000 0.470 416 S N 1.550 117.213 115.700 -0.063 0.000 2.578 416 S HA 0.174 4.644 4.470 0.000 0.000 0.228 416 S C 0.360 174.939 174.600 -0.034 0.000 1.022 416 S CA -0.531 57.634 58.200 -0.058 0.000 0.967 416 S CB 0.043 63.215 63.200 -0.046 0.000 0.914 416 S HN 0.450 nan 8.310 nan 0.000 0.515 417 D N 3.241 123.624 120.400 -0.028 0.000 2.443 417 D HA 0.260 4.900 4.640 0.000 0.000 0.239 417 D C 0.293 176.593 176.300 -0.000 0.000 1.136 417 D CA 0.372 54.364 54.000 -0.013 0.000 0.879 417 D CB 0.527 41.319 40.800 -0.014 0.000 1.195 417 D HN 0.119 nan 8.370 nan 0.000 0.443 418 R N 0.885 121.394 120.500 0.015 0.000 2.596 418 R HA 0.781 5.121 4.340 0.000 0.000 0.267 418 R C 0.856 177.173 176.300 0.029 0.000 1.026 418 R CA -0.715 55.407 56.100 0.037 0.000 1.087 418 R CB 0.798 31.127 30.300 0.048 0.000 1.132 418 R HN 0.677 nan 8.270 nan 0.000 0.531 419 G N -0.633 108.191 108.800 0.039 0.000 2.466 419 G HA2 -0.202 3.758 3.960 0.000 0.000 0.316 419 G HA3 -0.202 3.758 3.960 0.000 0.000 0.316 419 G C -1.407 173.509 174.900 0.027 0.000 1.270 419 G CA -0.640 44.477 45.100 0.028 0.000 0.982 419 G HN 0.379 nan 8.290 nan 0.000 0.506 420 V N 1.635 121.561 119.914 0.019 0.000 2.368 420 V HA 0.580 4.700 4.120 0.000 0.000 0.266 420 V C 0.790 176.887 176.094 0.006 0.000 1.045 420 V CA -0.089 62.220 62.300 0.016 0.000 0.899 420 V CB 0.269 32.103 31.823 0.019 0.000 1.006 420 V HN 0.654 nan 8.190 nan 0.000 0.470 421 L N 4.051 125.276 121.223 0.003 0.000 2.271 421 L HA 1.052 5.392 4.340 0.000 0.000 0.265 421 L C 0.072 176.938 176.870 -0.007 0.000 1.013 421 L CA -0.786 54.051 54.840 -0.005 0.000 0.820 421 L CB 1.845 43.901 42.059 -0.004 0.000 1.352 421 L HN 0.627 nan 8.230 nan 0.000 0.443 422 A N -0.186 122.624 122.820 -0.016 0.000 2.594 422 A HA 0.770 5.090 4.320 0.000 0.000 0.291 422 A C -2.737 174.836 177.584 -0.019 0.000 1.105 422 A CA -1.347 50.680 52.037 -0.017 0.000 0.694 422 A CB 1.511 20.480 19.000 -0.052 0.000 1.291 422 A HN 0.459 nan 8.150 nan 0.000 0.410 423 P HA 0.190 nan 4.420 nan 0.000 0.241 423 P C -0.133 177.160 177.300 -0.011 0.000 1.760 423 P CA 0.443 63.560 63.100 0.027 0.000 1.081 423 P CB -0.080 31.681 31.700 0.102 0.000 1.975 424 M N -0.251 119.331 119.600 -0.030 0.000 2.412 424 M HA 0.204 4.684 4.480 0.000 0.000 0.315 424 M C 0.006 176.291 176.300 -0.024 0.000 1.092 424 M CA 0.144 55.426 55.300 -0.030 0.000 0.974 424 M CB -0.176 32.394 32.600 -0.050 0.000 1.437 424 M HN 0.070 nan 8.290 nan 0.000 0.524 425 N N 0.443 119.127 118.700 -0.026 0.000 2.310 425 N HA 0.171 4.911 4.740 0.000 0.000 0.292 425 N C 0.651 176.138 175.510 -0.039 0.000 1.049 425 N CA 0.259 53.290 53.050 -0.032 0.000 0.849 425 N CB 1.816 40.285 38.487 -0.029 0.000 1.532 425 N HN 0.072 nan 8.380 nan 0.000 0.479 426 S N 2.962 118.633 115.700 -0.050 0.000 2.440 426 S HA -0.212 4.258 4.470 0.000 0.000 0.240 426 S C 1.623 176.191 174.600 -0.053 0.000 1.014 426 S CA 1.199 59.364 58.200 -0.059 0.000 0.980 426 S CB -0.098 63.064 63.200 -0.063 0.000 0.775 426 S HN 0.739 nan 8.310 nan 0.000 0.499 427 K N 1.670 122.041 120.400 -0.049 0.000 2.103 427 K HA -0.123 4.197 4.320 0.000 0.000 0.207 427 K C 2.078 178.640 176.600 -0.064 0.000 1.048 427 K CA 1.966 58.220 56.287 -0.055 0.000 0.930 427 K CB -0.354 32.116 32.500 -0.049 0.000 0.716 427 K HN 0.797 nan 8.250 nan 0.000 0.444 428 I N -3.801 116.743 120.570 -0.042 0.000 4.032 428 I HA 0.119 4.289 4.170 0.000 0.000 0.313 428 I C 1.051 177.179 176.117 0.018 0.000 1.272 428 I CA -0.094 61.191 61.300 -0.024 0.000 1.307 428 I CB -0.130 37.874 38.000 0.005 0.000 1.155 428 I HN -0.113 nan 8.210 nan 0.000 0.431 429 N N 2.348 121.046 118.700 -0.003 0.000 2.120 429 N HA -0.168 4.573 4.740 0.000 0.000 0.188 429 N C 1.372 176.869 175.510 -0.021 0.000 1.024 429 N CA 1.823 54.868 53.050 -0.009 0.000 0.852 429 N CB -0.352 38.105 38.487 -0.050 0.000 1.003 429 N HN 0.404 nan 8.380 nan 0.000 0.424 430 D N 0.034 120.410 120.400 -0.041 0.000 2.097 430 D HA -0.062 4.579 4.640 0.000 0.000 0.195 430 D C -0.645 175.662 176.300 0.012 0.000 0.989 430 D CA 1.143 55.119 54.000 -0.040 0.000 0.827 430 D CB -1.519 39.250 40.800 -0.052 0.000 0.966 430 D HN 0.281 nan 8.370 nan 0.000 0.456 431 P HA -0.060 nan 4.420 nan 0.000 0.217 431 P C 1.768 179.267 177.300 0.332 0.000 1.150 431 P CA 0.719 63.847 63.100 0.047 0.000 0.832 431 P CB 0.049 31.612 31.700 -0.228 0.000 0.787 432 L N -1.947 119.480 121.223 0.340 0.000 1.994 432 L HA -0.173 4.168 4.340 0.000 0.000 0.208 432 L C 2.560 179.542 176.870 0.188 0.000 1.071 432 L CA 1.665 56.697 54.840 0.321 0.000 0.745 432 L CB -0.752 41.423 42.059 0.193 0.000 0.892 432 L HN -0.026 nan 8.230 nan 0.000 0.431 433 M N -0.573 119.095 119.600 0.114 0.000 2.117 433 M HA -0.255 4.225 4.480 0.000 0.000 0.262 433 M C 2.393 178.779 176.300 0.142 0.000 1.065 433 M CA 1.695 57.058 55.300 0.104 0.000 1.114 433 M CB -0.388 32.178 32.600 -0.058 0.000 1.361 433 M HN 0.159 nan 8.290 nan 0.000 0.408 434 K N 0.607 121.079 120.400 0.120 0.000 2.026 434 K HA -0.256 4.065 4.320 0.000 0.000 0.208 434 K C 1.861 178.544 176.600 0.139 0.000 1.048 434 K CA 2.015 58.370 56.287 0.114 0.000 0.929 434 K CB -0.041 32.511 32.500 0.088 0.000 0.713 434 K HN 0.141 nan 8.250 nan 0.000 0.439 435 E N 0.789 121.104 120.200 0.192 0.000 2.072 435 E HA -0.141 4.209 4.350 0.000 0.000 0.191 435 E C 1.984 178.708 176.600 0.206 0.000 0.985 435 E CA 1.212 57.724 56.400 0.187 0.000 0.801 435 E CB -0.173 29.665 29.700 0.230 0.000 0.750 435 E HN 0.363 nan 8.360 nan 0.000 0.452 436 L N 0.365 121.724 121.223 0.226 0.000 2.083 436 L HA -0.146 4.194 4.340 0.000 0.000 0.209 436 L C 2.696 179.711 176.870 0.241 0.000 1.083 436 L CA 1.614 56.623 54.840 0.281 0.000 0.752 436 L CB -0.456 41.714 42.059 0.185 0.000 0.899 436 L HN 0.159 nan 8.230 nan 0.000 0.433 437 K N 0.553 121.062 120.400 0.183 0.000 1.991 437 K HA -0.160 4.161 4.320 0.000 0.000 0.207 437 K C 1.946 178.599 176.600 0.088 0.000 1.045 437 K CA 1.387 57.759 56.287 0.142 0.000 0.937 437 K CB -0.007 32.584 32.500 0.150 0.000 0.720 437 K HN 0.242 nan 8.250 nan 0.000 0.438 438 E N 0.298 120.536 120.200 0.064 0.000 2.110 438 E HA -0.193 4.157 4.350 0.000 0.000 0.193 438 E C 2.007 178.573 176.600 -0.056 0.000 0.988 438 E CA 1.192 57.600 56.400 0.014 0.000 0.804 438 E CB 0.094 29.804 29.700 0.018 0.000 0.745 438 E HN 0.248 nan 8.360 nan 0.000 0.458 439 K N -0.494 119.827 120.400 -0.131 0.000 2.284 439 K HA -0.012 4.308 4.320 0.000 0.000 0.198 439 K C 0.826 177.073 176.600 -0.589 0.000 1.048 439 K CA 0.598 56.641 56.287 -0.406 0.000 0.987 439 K CB 0.376 32.513 32.500 -0.604 0.000 0.800 439 K HN 0.108 nan 8.250 nan 0.000 0.486 440 Y N -1.429 118.893 120.300 0.038 0.000 2.453 440 Y HA 0.279 4.830 4.550 0.001 0.000 0.247 440 Y C 1.011 176.934 175.900 0.038 0.000 1.124 440 Y CA 0.002 58.126 58.100 0.040 0.000 1.243 440 Y CB 1.633 40.117 38.460 0.040 0.000 1.213 440 Y HN 0.174 nan 8.280 nan 0.000 0.523 441 G N 1.506 110.387 108.800 0.136 0.000 2.143 441 G HA2 -0.306 3.655 3.960 0.000 0.000 0.248 441 G HA3 -0.306 3.655 3.960 0.000 0.000 0.248 441 G C -0.053 174.906 174.900 0.098 0.000 0.991 441 G CA 0.098 45.256 45.100 0.097 0.000 0.689 441 G HN 0.328 nan 8.290 nan 0.000 0.522 442 I N 1.324 121.973 120.570 0.131 0.000 2.325 442 I HA 0.559 4.730 4.170 0.000 0.000 0.291 442 I C 0.461 176.620 176.117 0.070 0.000 1.019 442 I CA -0.088 61.264 61.300 0.087 0.000 1.302 442 I CB 0.946 39.004 38.000 0.097 0.000 1.401 442 I HN 0.539 nan 8.210 nan 0.000 0.485 443 E N 4.743 124.917 120.200 -0.043 0.000 2.403 443 E HA 0.394 4.744 4.350 0.000 0.000 0.280 443 E C -1.912 174.411 176.600 -0.460 0.000 1.101 443 E CA -0.986 55.281 56.400 -0.222 0.000 0.856 443 E CB 1.221 30.902 29.700 -0.031 0.000 1.303 443 E HN 0.400 nan 8.360 nan 0.000 0.441 444 C N 1.104 119.791 119.300 -1.020 0.000 2.329 444 C HA 0.516 4.976 4.460 0.000 0.000 0.329 444 C C -0.386 174.441 174.990 -0.272 0.000 1.275 444 C CA -0.568 58.096 59.018 -0.590 0.000 1.726 444 C CB 0.299 27.683 27.740 -0.594 0.000 2.291 444 C HN 0.494 nan 8.230 nan 0.000 0.514 445 K N 2.461 122.816 120.400 -0.075 0.000 2.211 445 K HA 0.341 4.661 4.320 0.000 0.000 0.275 445 K C -0.035 176.613 176.600 0.080 0.000 1.024 445 K CA -0.072 56.226 56.287 0.019 0.000 0.887 445 K CB 1.210 33.728 32.500 0.029 0.000 1.084 445 K HN 0.680 nan 8.250 nan 0.000 0.463 446 E N 2.243 122.503 120.200 0.100 0.000 2.349 446 E HA 0.208 4.559 4.350 0.000 0.000 0.262 446 E C -0.551 176.110 176.600 0.102 0.000 1.088 446 E CA -0.292 56.180 56.400 0.120 0.000 0.899 446 E CB 1.102 30.860 29.700 0.098 0.000 1.044 446 E HN 0.302 nan 8.360 nan 0.000 0.420 447 K N 0.681 121.149 120.400 0.114 0.000 2.583 447 K HA 0.172 4.492 4.320 0.000 0.000 0.260 447 K C -1.882 174.781 176.600 0.106 0.000 0.931 447 K CA -0.465 55.882 56.287 0.099 0.000 0.849 447 K CB 1.596 34.160 32.500 0.107 0.000 1.347 447 K HN 0.273 nan 8.250 nan 0.000 0.425 448 V N 4.734 124.698 119.914 0.083 0.000 2.389 448 V HA 0.093 4.213 4.120 0.000 0.000 0.264 448 V C 1.013 177.157 176.094 0.084 0.000 1.049 448 V CA -0.328 62.022 62.300 0.082 0.000 0.932 448 V CB 1.115 32.974 31.823 0.060 0.000 1.011 448 V HN 0.682 nan 8.190 nan 0.000 0.475 449 V N 3.960 123.932 119.914 0.097 0.000 3.052 449 V HA 0.396 4.516 4.120 0.000 0.000 0.254 449 V C 0.892 177.031 176.094 0.075 0.000 1.100 449 V CA 1.443 63.799 62.300 0.093 0.000 1.112 449 V CB -0.114 31.773 31.823 0.107 0.000 0.738 449 V HN 0.975 nan 8.190 nan 0.000 0.469 450 A N 0.000 122.863 122.820 0.071 0.000 2.254 450 A HA 0.000 4.320 4.320 0.000 0.000 0.244 450 A CA 0.000 52.072 52.037 0.058 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