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_A 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 19.005 19.000 0.008 0.000 0.831 3 T N 4.383 118.931 114.554 -0.008 0.000 2.867 3 T HA 0.236 4.587 4.350 0.001 0.000 0.297 3 T C 0.439 175.135 174.700 -0.008 0.000 0.989 3 T CA 0.299 62.388 62.100 -0.020 0.000 1.159 3 T CB 0.194 69.044 68.868 -0.030 0.000 0.928 3 T HN 0.484 nan 8.240 nan 0.000 0.538 4 K N 2.014 122.412 120.400 -0.004 0.000 2.087 4 K HA 0.575 4.896 4.320 0.001 0.000 0.255 4 K C 0.073 176.691 176.600 0.029 0.000 0.988 4 K CA -0.514 55.785 56.287 0.021 0.000 0.915 4 K CB 1.731 34.250 32.500 0.032 0.000 1.043 4 K HN 0.526 nan 8.250 nan 0.000 0.457 5 S N 0.604 116.343 115.700 0.067 0.000 2.571 5 S HA 0.539 5.010 4.470 0.001 0.000 0.284 5 S C -1.342 173.382 174.600 0.206 0.000 1.128 5 S CA -0.681 57.597 58.200 0.131 0.000 0.970 5 S CB 1.004 64.260 63.200 0.093 0.000 1.039 5 S HN 0.199 nan 8.310 nan 0.000 0.485 6 V N 4.688 124.712 119.914 0.183 0.000 2.604 6 V HA 0.582 4.702 4.120 0.001 0.000 0.305 6 V C -0.774 175.215 176.094 -0.174 0.000 1.043 6 V CA -0.853 61.478 62.300 0.052 0.000 0.888 6 V CB 1.748 33.584 31.823 0.021 0.000 0.995 6 V HN 0.804 nan 8.190 nan 0.000 0.429 7 L N 5.705 126.702 121.223 -0.376 0.000 2.264 7 L HA 0.573 4.914 4.340 0.001 0.000 0.287 7 L C -0.233 176.508 176.870 -0.215 0.000 1.039 7 L CA 0.068 54.582 54.840 -0.543 0.000 0.829 7 L CB 0.927 42.614 42.059 -0.619 0.000 1.211 7 L HN 0.794 nan 8.230 nan 0.000 0.427 8 M N 6.367 125.877 119.600 -0.149 0.000 2.069 8 M HA 0.374 4.854 4.480 0.001 0.000 0.349 8 M C -1.427 174.837 176.300 -0.061 0.000 1.194 8 M CA -0.371 54.885 55.300 -0.075 0.000 1.081 8 M CB 0.336 32.908 32.600 -0.047 0.000 1.500 8 M HN 0.554 nan 8.290 nan 0.000 0.438 9 L N 6.034 127.234 121.223 -0.039 0.000 2.278 9 L HA 0.706 5.046 4.340 0.001 0.000 0.287 9 L C 0.584 177.452 176.870 -0.003 0.000 1.072 9 L CA -0.193 54.629 54.840 -0.029 0.000 0.819 9 L CB 0.540 42.591 42.059 -0.014 0.000 1.176 9 L HN 0.994 nan 8.230 nan 0.000 0.435 10 G N 2.134 110.925 108.800 -0.015 0.000 2.576 10 G HA2 0.002 3.963 3.960 0.001 0.000 0.686 10 G HA3 0.002 3.963 3.960 0.001 0.000 0.686 10 G C -0.228 174.668 174.900 -0.006 0.000 1.242 10 G CA -0.252 44.850 45.100 0.002 0.000 0.819 10 G HN 0.741 nan 8.290 nan 0.000 0.655 11 S N -0.066 115.627 115.700 -0.011 0.000 3.101 11 S HA 0.610 5.080 4.470 0.001 0.000 0.252 11 S C 1.084 175.662 174.600 -0.037 0.000 0.920 11 S CA 0.857 59.044 58.200 -0.021 0.000 1.158 11 S CB 0.267 63.450 63.200 -0.029 0.000 1.125 11 S HN 2.089 nan 8.310 nan 0.000 0.608 12 G N 1.194 109.983 108.800 -0.018 0.000 2.504 12 G HA2 0.478 4.438 3.960 0.001 0.000 0.257 12 G HA3 0.478 4.438 3.960 0.001 0.000 0.257 12 G C 0.489 175.385 174.900 -0.006 0.000 1.451 12 G CA -0.728 44.338 45.100 -0.057 0.000 1.059 12 G HN 0.149 nan 8.290 nan 0.000 0.550 13 F N -0.123 119.872 119.950 0.076 0.000 2.063 13 F HA -0.211 4.317 4.527 0.001 0.000 0.298 13 F C 2.817 178.649 175.800 0.054 0.000 1.105 13 F CA 2.282 60.337 58.000 0.091 0.000 1.215 13 F CB -0.667 38.429 39.000 0.160 0.000 0.972 13 F HN 0.124 nan 8.300 nan 0.000 0.483 14 V N -2.479 117.587 119.914 0.253 0.000 3.633 14 V HA 0.051 4.171 4.120 0.001 0.000 0.283 14 V C 1.702 177.795 176.094 -0.001 0.000 1.305 14 V CA 1.081 63.436 62.300 0.092 0.000 1.153 14 V CB -1.161 30.704 31.823 0.070 0.000 0.950 14 V HN 0.466 nan 8.190 nan 0.000 0.432 15 T N -1.385 113.179 114.554 0.015 0.000 2.896 15 T HA -0.106 4.244 4.350 0.001 0.000 0.263 15 T C 1.945 176.611 174.700 -0.056 0.000 1.050 15 T CA 1.188 63.275 62.100 -0.022 0.000 1.140 15 T CB -0.340 68.527 68.868 -0.002 0.000 0.877 15 T HN 0.443 nan 8.240 nan 0.000 0.457 16 R N 2.768 123.239 120.500 -0.049 0.000 2.096 16 R HA 0.009 4.349 4.340 0.001 0.000 0.240 16 R C -0.810 175.410 176.300 -0.133 0.000 1.139 16 R CA 1.549 57.628 56.100 -0.035 0.000 0.952 16 R CB -1.651 28.678 30.300 0.049 0.000 0.854 16 R HN 0.362 nan 8.270 nan 0.000 0.436 17 P HA -0.041 nan 4.420 nan 0.000 0.217 17 P C 0.899 178.048 177.300 -0.252 0.000 1.150 17 P CA 1.737 64.472 63.100 -0.608 0.000 0.832 17 P CB -0.081 31.056 31.700 -0.937 0.000 0.787 18 T N 0.056 114.496 114.554 -0.191 0.000 2.708 18 T HA -0.148 4.202 4.350 0.001 0.000 0.266 18 T C 1.685 176.350 174.700 -0.058 0.000 1.037 18 T CA 1.046 63.074 62.100 -0.120 0.000 1.146 18 T CB -1.003 67.808 68.868 -0.094 0.000 0.865 18 T HN 0.006 nan 8.240 nan 0.000 0.435 19 L N 1.652 122.854 121.223 -0.035 0.000 2.042 19 L HA -0.113 4.227 4.340 0.001 0.000 0.210 19 L C 1.841 178.734 176.870 0.038 0.000 1.076 19 L CA 1.909 56.753 54.840 0.007 0.000 0.749 19 L CB -0.772 41.296 42.059 0.015 0.000 0.893 19 L HN 0.071 nan 8.230 nan 0.000 0.432 20 D N -0.729 119.702 120.400 0.052 0.000 2.084 20 D HA -0.170 4.471 4.640 0.001 0.000 0.194 20 D C 2.331 178.692 176.300 0.101 0.000 0.990 20 D CA 1.835 55.899 54.000 0.106 0.000 0.826 20 D CB -0.484 40.436 40.800 0.200 0.000 0.971 20 D HN 0.266 nan 8.370 nan 0.000 0.453 21 V N 1.101 121.057 119.914 0.069 0.000 2.332 21 V HA -0.222 3.898 4.120 0.001 0.000 0.248 21 V C 2.617 178.750 176.094 0.065 0.000 1.055 21 V CA 1.210 63.558 62.300 0.079 0.000 1.038 21 V CB -0.479 31.344 31.823 -0.000 0.000 0.651 21 V HN 0.200 nan 8.190 nan 0.000 0.450 22 L N 0.395 121.639 121.223 0.036 0.000 2.005 22 L HA -0.141 4.200 4.340 0.001 0.000 0.207 22 L C 2.854 179.759 176.870 0.058 0.000 1.072 22 L CA 2.101 56.961 54.840 0.034 0.000 0.744 22 L CB -1.254 40.816 42.059 0.018 0.000 0.895 22 L HN 0.561 nan 8.230 nan 0.000 0.433 23 T N -4.125 110.480 114.554 0.086 0.000 2.881 23 T HA -0.163 4.187 4.350 0.001 0.000 0.270 23 T C 1.379 176.181 174.700 0.170 0.000 1.068 23 T CA 1.196 63.384 62.100 0.147 0.000 1.131 23 T CB -0.367 68.601 68.868 0.167 0.000 0.871 23 T HN 0.160 nan 8.240 nan 0.000 0.479 24 D N 1.174 121.650 120.400 0.126 0.000 2.371 24 D HA 0.089 4.729 4.640 0.001 0.000 0.221 24 D C 1.540 177.898 176.300 0.096 0.000 0.986 24 D CA 0.455 54.527 54.000 0.119 0.000 0.899 24 D CB -0.085 40.785 40.800 0.116 0.000 0.902 24 D HN 0.426 nan 8.370 nan 0.000 0.530 25 S N -1.137 114.609 115.700 0.075 0.000 2.540 25 S HA 0.312 4.783 4.470 0.001 0.000 0.218 25 S C 1.459 176.062 174.600 0.004 0.000 0.977 25 S CA 0.286 58.514 58.200 0.047 0.000 0.918 25 S CB 1.088 64.315 63.200 0.045 0.000 0.806 25 S HN 0.353 nan 8.310 nan 0.000 0.496 26 G N 1.900 110.685 108.800 -0.024 0.000 2.143 26 G HA2 -0.242 3.718 3.960 0.001 0.000 0.248 26 G HA3 -0.242 3.718 3.960 0.001 0.000 0.248 26 G C -0.014 174.727 174.900 -0.264 0.000 0.991 26 G CA -0.160 44.814 45.100 -0.210 0.000 0.689 26 G HN 0.518 nan 8.290 nan 0.000 0.522 27 I N 0.922 121.420 120.570 -0.121 0.000 2.342 27 I HA 0.266 4.436 4.170 0.001 0.000 0.291 27 I C 0.808 176.899 176.117 -0.044 0.000 1.010 27 I CA -0.584 60.676 61.300 -0.067 0.000 1.308 27 I CB 1.075 39.072 38.000 -0.004 0.000 1.400 27 I HN -0.047 nan 8.210 nan 0.000 0.488 28 K N 5.230 125.615 120.400 -0.026 0.000 2.350 28 K HA 0.441 4.762 4.320 0.001 0.000 0.279 28 K C -0.925 175.731 176.600 0.093 0.000 1.027 28 K CA -0.336 55.984 56.287 0.054 0.000 0.969 28 K CB 1.322 33.857 32.500 0.059 0.000 0.954 28 K HN 0.310 nan 8.250 nan 0.000 0.474 29 V N 2.617 122.592 119.914 0.103 0.000 2.525 29 V HA 0.150 4.271 4.120 0.001 0.000 0.299 29 V C -0.352 175.782 176.094 0.067 0.000 1.034 29 V CA -0.870 61.473 62.300 0.071 0.000 0.863 29 V CB 2.007 33.857 31.823 0.044 0.000 0.999 29 V HN 0.751 nan 8.190 nan 0.000 0.423 30 T N 4.523 119.097 114.554 0.034 0.000 2.744 30 T HA 0.436 4.786 4.350 0.001 0.000 0.291 30 T C -0.112 174.566 174.700 -0.037 0.000 0.957 30 T CA -0.198 61.920 62.100 0.029 0.000 1.002 30 T CB 1.207 70.120 68.868 0.074 0.000 0.919 30 T HN 0.363 nan 8.240 nan 0.000 0.468 31 V N 3.521 123.429 119.914 -0.010 0.000 2.364 31 V HA 0.689 4.809 4.120 0.001 0.000 0.272 31 V C 0.259 176.338 176.094 -0.026 0.000 1.036 31 V CA -0.647 61.641 62.300 -0.021 0.000 0.880 31 V CB 0.701 32.520 31.823 -0.007 0.000 0.991 31 V HN 1.037 nan 8.190 nan 0.000 0.460 32 A N 5.033 127.828 122.820 -0.041 0.000 2.374 32 A HA 0.909 5.229 4.320 0.001 0.000 0.305 32 A C -0.392 177.162 177.584 -0.049 0.000 1.053 32 A CA -0.359 51.653 52.037 -0.042 0.000 0.726 32 A CB 1.485 20.454 19.000 -0.050 0.000 1.229 32 A HN 1.338 nan 8.150 nan 0.000 0.431 33 C N 0.440 119.710 119.300 -0.050 0.000 3.314 33 C HA 0.650 5.111 4.460 0.001 0.000 0.344 33 C C 1.213 176.166 174.990 -0.061 0.000 1.461 33 C CA -0.785 58.196 59.018 -0.062 0.000 1.249 33 C CB 0.821 28.531 27.740 -0.050 0.000 1.632 33 C HN 1.015 nan 8.230 nan 0.000 0.452 34 R N 0.319 120.777 120.500 -0.070 0.000 2.081 34 R HA 0.031 4.371 4.340 0.001 0.000 0.235 34 R C 0.517 176.792 176.300 -0.042 0.000 1.131 34 R CA 1.606 57.670 56.100 -0.059 0.000 0.960 34 R CB -0.460 29.802 30.300 -0.063 0.000 0.856 34 R HN 0.840 nan 8.270 nan 0.000 0.436 35 T N 2.306 116.837 114.554 -0.039 0.000 2.782 35 T HA 0.075 4.426 4.350 0.001 0.000 0.298 35 T C 1.014 175.697 174.700 -0.028 0.000 0.944 35 T CA -0.293 61.788 62.100 -0.031 0.000 1.001 35 T CB 1.142 69.991 68.868 -0.032 0.000 0.932 35 T HN 0.029 nan 8.240 nan 0.000 0.524 36 L N 3.351 124.561 121.223 -0.023 0.000 2.051 36 L HA -0.135 4.205 4.340 0.001 0.000 0.214 36 L C 2.365 179.225 176.870 -0.016 0.000 1.076 36 L CA 1.997 56.827 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 0.508 nan 8.230 nan 0.000 0.433 37 E N -0.582 119.608 120.200 -0.016 0.000 2.118 37 E HA -0.166 4.184 4.350 0.001 0.000 0.195 37 E C 2.240 178.829 176.600 -0.019 0.000 0.992 37 E CA 1.551 57.942 56.400 -0.015 0.000 0.804 37 E CB -0.290 29.401 29.700 -0.015 0.000 0.741 37 E HN 0.601 nan 8.360 nan 0.000 0.458 38 S N -0.158 115.526 115.700 -0.026 0.000 2.368 38 S HA -0.126 4.344 4.470 0.001 0.000 0.224 38 S C 2.007 176.591 174.600 -0.027 0.000 1.029 38 S CA 0.973 59.153 58.200 -0.033 0.000 0.988 38 S CB -0.369 62.804 63.200 -0.044 0.000 0.838 38 S HN 0.475 nan 8.310 nan 0.000 0.462 39 A N 1.778 124.584 122.820 -0.023 0.000 1.930 39 A HA -0.095 4.225 4.320 0.001 0.000 0.217 39 A C 2.061 179.640 177.584 -0.008 0.000 1.175 39 A CA 1.341 53.368 52.037 -0.017 0.000 0.627 39 A CB -0.373 18.617 19.000 -0.016 0.000 0.815 39 A HN 0.419 nan 8.150 nan 0.000 0.443 40 K N -0.377 120.019 120.400 -0.008 0.000 2.025 40 K HA -0.142 4.179 4.320 0.001 0.000 0.207 40 K C 2.213 178.812 176.600 -0.001 0.000 1.049 40 K CA 1.542 57.828 56.287 -0.002 0.000 0.933 40 K CB -0.161 32.337 32.500 -0.003 0.000 0.714 40 K HN 0.486 nan 8.250 nan 0.000 0.438 41 K N 1.136 121.533 120.400 -0.005 0.000 2.103 41 K HA -0.173 4.148 4.320 0.001 0.000 0.207 41 K C 2.137 178.738 176.600 0.002 0.000 1.048 41 K CA 1.031 57.316 56.287 -0.003 0.000 0.930 41 K CB -0.056 32.438 32.500 -0.010 0.000 0.716 41 K HN 0.007 nan 8.250 nan 0.000 0.444 42 L N 0.742 121.964 121.223 -0.002 0.000 2.109 42 L HA -0.092 4.248 4.340 0.001 0.000 0.207 42 L C 1.987 178.866 176.870 0.016 0.000 1.086 42 L CA 1.967 56.811 54.840 0.006 0.000 0.760 42 L CB -0.230 41.828 42.059 -0.002 0.000 0.910 42 L HN 0.265 nan 8.230 nan 0.000 0.437 43 S N -0.710 114.998 115.700 0.012 0.000 2.575 43 S HA 0.340 4.810 4.470 0.001 0.000 0.215 43 S C 1.084 175.693 174.600 0.015 0.000 0.966 43 S CA -0.051 58.160 58.200 0.018 0.000 0.911 43 S CB -0.636 62.575 63.200 0.017 0.000 0.780 43 S HN 0.371 nan 8.310 nan 0.000 0.514 44 A N 1.249 124.076 122.820 0.012 0.000 2.545 44 A HA 0.491 4.811 4.320 0.001 0.000 0.253 44 A C 1.596 179.186 177.584 0.009 0.000 1.074 44 A CA 0.342 52.385 52.037 0.009 0.000 0.760 44 A CB -1.211 17.794 19.000 0.008 0.000 1.005 44 A HN 1.565 nan 8.150 nan 0.000 0.506 45 G N 1.332 110.134 108.800 0.003 0.000 2.179 45 G HA2 -0.203 3.758 3.960 0.001 0.000 0.260 45 G HA3 -0.203 3.758 3.960 0.001 0.000 0.260 45 G C 0.252 175.150 174.900 -0.003 0.000 0.977 45 G CA 0.233 45.333 45.100 -0.001 0.000 0.641 45 G HN 1.468 nan 8.290 nan 0.000 0.533 46 V N 1.972 121.888 119.914 0.004 0.000 2.408 46 V HA 0.383 4.503 4.120 0.001 0.000 0.267 46 V C 0.918 177.001 176.094 -0.018 0.000 1.047 46 V CA -0.218 62.087 62.300 0.008 0.000 0.937 46 V CB 1.526 33.368 31.823 0.032 0.000 0.999 46 V HN 0.526 nan 8.190 nan 0.000 0.472 47 Q N 3.953 123.714 119.800 -0.065 0.000 2.361 47 Q HA 0.017 4.358 4.340 0.001 0.000 0.276 47 Q C 0.525 176.440 176.000 -0.142 0.000 1.022 47 Q CA 0.115 55.790 55.803 -0.214 0.000 0.898 47 Q CB 0.157 28.678 28.738 -0.361 0.000 1.246 47 Q HN 0.889 nan 8.270 nan 0.000 0.410 48 H N -0.571 118.515 119.070 0.028 0.000 3.211 48 H HA -0.160 4.396 4.556 0.001 0.000 0.240 48 H C -0.672 174.677 175.328 0.035 0.000 1.148 48 H CA 1.095 57.162 56.048 0.031 0.000 1.160 48 H CB -2.123 27.660 29.762 0.034 0.000 1.232 48 H HN 0.582 nan 8.280 nan 0.000 0.321 49 S N -0.154 115.609 115.700 0.105 0.000 2.537 49 S HA 0.727 5.197 4.470 0.001 0.000 0.301 49 S C 0.259 174.894 174.600 0.058 0.000 1.092 49 S CA -0.411 57.837 58.200 0.079 0.000 1.048 49 S CB 3.450 66.684 63.200 0.056 0.000 1.053 49 S HN 0.207 nan 8.310 nan 0.000 0.501 50 T N 4.153 118.742 114.554 0.058 0.000 2.890 50 T HA 0.558 4.908 4.350 0.001 0.000 0.295 50 T C -2.993 171.728 174.700 0.035 0.000 0.993 50 T CA -1.055 61.074 62.100 0.048 0.000 0.979 50 T CB 1.836 70.743 68.868 0.065 0.000 0.967 50 T HN 0.581 nan 8.240 nan 0.000 0.441 51 P HA 0.645 nan 4.420 nan 0.000 0.294 51 P C -0.863 176.443 177.300 0.010 0.000 1.294 51 P CA -0.668 62.439 63.100 0.011 0.000 0.827 51 P CB 1.097 32.801 31.700 0.006 0.000 0.992 52 I N -1.417 119.155 120.570 0.003 0.000 3.095 52 I HA 0.603 4.774 4.170 0.001 0.000 0.310 52 I C -0.902 175.208 176.117 -0.011 0.000 1.196 52 I CA -1.165 60.136 61.300 0.002 0.000 0.985 52 I CB 2.307 40.314 38.000 0.012 0.000 1.250 52 I HN 0.155 nan 8.210 nan 0.000 0.446 53 S N 3.143 118.836 115.700 -0.013 0.000 2.442 53 S HA 0.805 5.275 4.470 0.001 0.000 0.297 53 S C -0.976 173.607 174.600 -0.027 0.000 1.131 53 S CA -0.432 57.755 58.200 -0.023 0.000 1.092 53 S CB 0.844 64.031 63.200 -0.021 0.000 0.998 53 S HN 0.623 nan 8.310 nan 0.000 0.478 54 L N 4.475 125.672 121.223 -0.043 0.000 2.526 54 L HA 0.583 4.924 4.340 0.001 0.000 0.263 54 L C -1.792 175.028 176.870 -0.083 0.000 0.943 54 L CA -0.286 54.523 54.840 -0.051 0.000 0.859 54 L CB 2.255 44.286 42.059 -0.045 0.000 1.313 54 L HN 0.636 nan 8.230 nan 0.000 0.406 55 D N 3.074 123.421 120.400 -0.088 0.000 2.349 55 D HA 0.248 4.888 4.640 0.001 0.000 0.232 55 D C 1.110 177.320 176.300 -0.150 0.000 1.071 55 D CA -0.154 53.767 54.000 -0.131 0.000 0.832 55 D CB 1.994 42.736 40.800 -0.096 0.000 1.086 55 D HN 0.484 nan 8.370 nan 0.000 0.504 56 V N 2.276 122.044 119.914 -0.245 0.000 3.026 56 V HA -0.107 4.014 4.120 0.001 0.000 0.265 56 V C 1.337 177.348 176.094 -0.139 0.000 1.121 56 V CA 0.973 63.146 62.300 -0.211 0.000 1.142 56 V CB -0.524 31.113 31.823 -0.309 0.000 0.730 56 V HN 0.426 nan 8.190 nan 0.000 0.503 57 N N 0.733 119.351 118.700 -0.136 0.000 2.457 57 N HA -0.052 4.689 4.740 0.001 0.000 0.180 57 N C 0.682 176.184 175.510 -0.012 0.000 1.050 57 N CA 0.986 54.019 53.050 -0.028 0.000 0.906 57 N CB -0.210 38.277 38.487 -0.001 0.000 0.968 57 N HN 0.601 nan 8.380 nan 0.000 0.445 58 D N 1.631 122.012 120.400 -0.031 0.000 2.422 58 D HA 0.029 4.669 4.640 0.001 0.000 0.227 58 D C 0.398 176.693 176.300 -0.009 0.000 1.190 58 D CA -0.228 53.762 54.000 -0.016 0.000 0.905 58 D CB 0.494 41.280 40.800 -0.022 0.000 1.034 58 D HN -0.002 nan 8.370 nan 0.000 0.507 59 D N 2.957 123.359 120.400 0.003 0.000 2.116 59 D HA -0.204 4.436 4.640 0.001 0.000 0.193 59 D C 1.730 178.034 176.300 0.007 0.000 0.998 59 D CA 1.323 55.328 54.000 0.009 0.000 0.836 59 D CB 0.044 40.853 40.800 0.015 0.000 0.951 59 D HN 0.551 nan 8.370 nan 0.000 0.449 60 A N 1.341 124.163 122.820 0.005 0.000 1.877 60 A HA -0.064 4.257 4.320 0.001 0.000 0.216 60 A C 2.386 179.972 177.584 0.004 0.000 1.186 60 A CA 2.452 54.492 52.037 0.005 0.000 0.620 60 A CB -0.779 18.222 19.000 0.003 0.000 0.822 60 A HN 0.255 nan 8.150 nan 0.000 0.443 61 A N -0.666 122.154 122.820 -0.000 0.000 1.902 61 A HA -0.034 4.286 4.320 0.001 0.000 0.217 61 A C 2.142 179.727 177.584 0.002 0.000 1.181 61 A CA 1.770 53.806 52.037 -0.001 0.000 0.623 61 A CB -0.639 18.355 19.000 -0.009 0.000 0.818 61 A HN 0.662 nan 8.150 nan 0.000 0.443 62 L N 0.194 121.415 121.223 -0.003 0.000 2.017 62 L HA -0.168 4.172 4.340 0.001 0.000 0.208 62 L C 1.663 178.542 176.870 0.015 0.000 1.073 62 L CA 2.516 57.356 54.840 -0.000 0.000 0.745 62 L CB -0.727 41.329 42.059 -0.006 0.000 0.894 62 L HN 0.347 nan 8.230 nan 0.000 0.432 63 D N -0.120 120.290 120.400 0.015 0.000 2.117 63 D HA -0.164 4.477 4.640 0.001 0.000 0.197 63 D C 2.206 178.520 176.300 0.024 0.000 0.987 63 D CA 1.575 55.586 54.000 0.019 0.000 0.829 63 D CB -0.282 40.527 40.800 0.014 0.000 0.961 63 D HN 0.488 nan 8.370 nan 0.000 0.460 64 A N 0.703 123.535 122.820 0.020 0.000 1.908 64 A HA -0.220 4.100 4.320 0.001 0.000 0.218 64 A C 2.158 179.765 177.584 0.038 0.000 1.181 64 A CA 1.918 53.968 52.037 0.020 0.000 0.627 64 A CB -0.448 18.561 19.000 0.014 0.000 0.818 64 A HN 0.142 nan 8.150 nan 0.000 0.445 65 E N -0.352 119.881 120.200 0.056 0.000 2.076 65 E HA -0.060 4.290 4.350 0.001 0.000 0.190 65 E C 1.841 178.556 176.600 0.192 0.000 0.979 65 E CA 1.201 57.670 56.400 0.114 0.000 0.807 65 E CB -0.339 29.415 29.700 0.091 0.000 0.761 65 E HN 0.208 nan 8.360 nan 0.000 0.454 66 V N 1.028 121.013 119.914 0.117 0.000 2.332 66 V HA -0.287 3.834 4.120 0.001 0.000 0.248 66 V C 2.323 178.490 176.094 0.123 0.000 1.055 66 V CA 1.849 64.222 62.300 0.122 0.000 1.038 66 V CB -0.946 30.910 31.823 0.054 0.000 0.651 66 V HN 0.445 nan 8.190 nan 0.000 0.450 67 A N -0.551 122.308 122.820 0.065 0.000 2.125 67 A HA -0.210 4.111 4.320 0.001 0.000 0.219 67 A C 2.146 179.726 177.584 -0.006 0.000 1.156 67 A CA 1.588 53.639 52.037 0.023 0.000 0.671 67 A CB -0.392 18.612 19.000 0.007 0.000 0.794 67 A HN 0.607 nan 8.150 nan 0.000 0.459 68 K N -1.005 119.383 120.400 -0.020 0.000 2.426 68 K HA 0.111 4.432 4.320 0.001 0.000 0.193 68 K C -0.341 175.995 176.600 -0.440 0.000 1.028 68 K CA 0.278 56.432 56.287 -0.222 0.000 1.047 68 K CB 0.075 32.389 32.500 -0.310 0.000 0.821 68 K HN 0.688 nan 8.250 nan 0.000 0.513 69 H N -1.000 118.069 119.070 -0.002 0.000 2.855 69 H HA 0.189 4.746 4.556 0.001 0.000 0.363 69 H C 0.173 175.500 175.328 -0.002 0.000 1.185 69 H CA -0.816 55.234 56.048 0.002 0.000 1.174 69 H CB 1.310 31.077 29.762 0.008 0.000 1.857 69 H HN -0.147 nan 8.280 nan 0.000 0.565 70 D N 0.085 120.571 120.400 0.145 0.000 2.271 70 D HA 0.035 4.675 4.640 0.001 0.000 0.206 70 D C 0.045 176.403 176.300 0.096 0.000 0.967 70 D CA 0.869 54.922 54.000 0.087 0.000 0.867 70 D CB 0.522 41.378 40.800 0.094 0.000 0.960 70 D HN 0.162 nan 8.370 nan 0.000 0.509 71 L N -1.426 119.868 121.223 0.118 0.000 2.582 71 L HA 0.448 4.789 4.340 0.001 0.000 0.257 71 L C -1.674 175.226 176.870 0.050 0.000 0.974 71 L CA -1.154 53.748 54.840 0.104 0.000 0.851 71 L CB 1.907 44.057 42.059 0.153 0.000 1.424 71 L HN -0.327 nan 8.230 nan 0.000 0.412 72 V N 3.212 123.146 119.914 0.035 0.000 2.459 72 V HA 0.589 4.709 4.120 0.001 0.000 0.295 72 V C 0.078 176.172 176.094 0.000 0.000 1.029 72 V CA -0.379 61.917 62.300 -0.007 0.000 0.874 72 V CB 1.504 33.327 31.823 0.001 0.000 0.985 72 V HN 0.697 nan 8.190 nan 0.000 0.438 73 I N 2.849 123.409 120.570 -0.018 0.000 2.354 73 I HA 0.355 4.525 4.170 0.001 0.000 0.292 73 I C 0.389 176.514 176.117 0.013 0.000 0.989 73 I CA -0.097 61.197 61.300 -0.010 0.000 1.188 73 I CB 1.795 39.784 38.000 -0.019 0.000 1.342 73 I HN 0.573 nan 8.210 nan 0.000 0.457 74 S N 7.533 123.253 115.700 0.034 0.000 2.921 74 S HA 0.442 4.912 4.470 0.001 0.000 0.244 74 S C 0.021 174.741 174.600 0.200 0.000 1.291 74 S CA -0.575 57.703 58.200 0.131 0.000 1.010 74 S CB -0.258 63.061 63.200 0.199 0.000 1.255 74 S HN 0.494 nan 8.310 nan 0.000 0.492 75 L N 6.917 128.224 121.223 0.140 0.000 2.923 75 L HA 0.499 4.840 4.340 0.001 0.000 0.231 75 L C 0.038 177.006 176.870 0.165 0.000 1.300 75 L CA -0.238 54.691 54.840 0.148 0.000 1.184 75 L CB -0.565 41.541 42.059 0.079 0.000 1.511 75 L HN 0.610 nan 8.230 nan 0.000 0.448 76 I N -3.622 117.086 120.570 0.229 0.000 3.239 76 I HA 0.674 4.844 4.170 0.001 0.000 0.314 76 I C -2.567 173.675 176.117 0.207 0.000 1.126 76 I CA -2.966 58.452 61.300 0.197 0.000 0.973 76 I CB 1.293 39.383 38.000 0.150 0.000 1.252 76 I HN -0.116 nan 8.210 nan 0.000 0.463 77 P HA -0.042 nan 4.420 nan 0.000 0.261 77 P C -0.203 176.948 177.300 -0.248 0.000 1.173 77 P CA 0.279 63.361 63.100 -0.031 0.000 0.760 77 P CB 0.001 31.651 31.700 -0.082 0.000 0.783 78 Y N 1.056 121.202 120.300 -0.257 0.000 2.556 78 Y HA -0.149 4.401 4.550 0.001 0.000 0.290 78 Y C 2.039 177.658 175.900 -0.468 0.000 1.149 78 Y CA 1.365 59.092 58.100 -0.621 0.000 1.329 78 Y CB -1.756 36.656 38.460 -0.081 0.000 0.975 78 Y HN 0.267 nan 8.280 nan 0.000 0.561 79 T N -0.148 114.071 114.554 -0.559 0.000 2.962 79 T HA -0.131 4.220 4.350 0.001 0.000 0.270 79 T C 1.078 175.533 174.700 -0.407 0.000 1.088 79 T CA 1.414 63.231 62.100 -0.473 0.000 1.127 79 T CB -0.648 67.798 68.868 -0.704 0.000 0.883 79 T HN 0.508 nan 8.240 nan 0.000 0.493 80 F N -0.143 119.708 119.950 -0.165 0.000 2.743 80 F HA 0.197 4.724 4.527 0.001 0.000 0.297 80 F C 2.274 178.100 175.800 0.043 0.000 1.131 80 F CA -0.133 57.830 58.000 -0.062 0.000 1.426 80 F CB -0.112 38.856 39.000 -0.052 0.000 1.116 80 F HN 0.203 nan 8.300 nan 0.000 0.583 81 H N 0.566 119.775 119.070 0.232 0.000 2.353 81 H HA -0.167 4.390 4.556 0.001 0.000 0.298 81 H C 2.361 177.769 175.328 0.133 0.000 1.103 81 H CA 1.161 57.313 56.048 0.175 0.000 1.293 81 H CB -0.849 29.012 29.762 0.165 0.000 1.372 81 H HN 0.292 nan 8.280 nan 0.000 0.501 82 A N 0.419 123.382 122.820 0.238 0.000 1.908 82 A HA -0.192 4.128 4.320 0.001 0.000 0.218 82 A C 2.639 180.305 177.584 0.136 0.000 1.181 82 A CA 2.326 54.456 52.037 0.156 0.000 0.627 82 A CB -0.968 18.101 19.000 0.115 0.000 0.818 82 A HN 0.469 nan 8.150 nan 0.000 0.445 83 T N -0.350 114.296 114.554 0.154 0.000 2.746 83 T HA -0.117 4.233 4.350 0.001 0.000 0.267 83 T C 1.875 176.645 174.700 0.117 0.000 1.039 83 T CA 1.565 63.745 62.100 0.133 0.000 1.142 83 T CB -0.465 68.503 68.868 0.167 0.000 0.866 83 T HN 0.162 nan 8.240 nan 0.000 0.444 84 V N 1.431 121.434 119.914 0.149 0.000 2.343 84 V HA -0.132 3.988 4.120 0.001 0.000 0.247 84 V C 2.400 178.549 176.094 0.091 0.000 1.051 84 V CA 1.432 63.802 62.300 0.117 0.000 1.036 84 V CB -0.622 31.295 31.823 0.157 0.000 0.654 84 V HN 0.490 nan 8.190 nan 0.000 0.451 85 I N -0.427 120.204 120.570 0.102 0.000 2.226 85 I HA -0.260 3.911 4.170 0.001 0.000 0.245 85 I C 2.534 178.686 176.117 0.059 0.000 1.100 85 I CA 1.600 62.945 61.300 0.075 0.000 1.374 85 I CB -0.448 37.599 38.000 0.078 0.000 1.057 85 I HN 0.286 nan 8.210 nan 0.000 0.413 86 K N 0.125 120.563 120.400 0.063 0.000 2.097 86 K HA -0.171 4.150 4.320 0.001 0.000 0.206 86 K C 2.361 178.984 176.600 0.039 0.000 1.049 86 K CA 1.633 57.949 56.287 0.048 0.000 0.933 86 K CB -0.237 32.294 32.500 0.051 0.000 0.717 86 K HN 0.190 nan 8.250 nan 0.000 0.442 87 S N 0.699 116.424 115.700 0.042 0.000 2.368 87 S HA -0.097 4.374 4.470 0.001 0.000 0.224 87 S C 2.099 176.715 174.600 0.026 0.000 1.029 87 S CA 1.103 59.322 58.200 0.032 0.000 0.988 87 S CB -0.139 63.081 63.200 0.033 0.000 0.838 87 S HN 0.353 nan 8.310 nan 0.000 0.462 88 A N 1.262 124.100 122.820 0.030 0.000 1.972 88 A HA 0.048 4.368 4.320 0.001 0.000 0.219 88 A C 2.115 179.705 177.584 0.010 0.000 1.169 88 A CA 1.325 53.374 52.037 0.020 0.000 0.635 88 A CB -0.697 18.322 19.000 0.031 0.000 0.810 88 A HN 0.629 nan 8.150 nan 0.000 0.446 89 I N -0.043 120.539 120.570 0.019 0.000 2.202 89 I HA -0.287 3.883 4.170 0.001 0.000 0.242 89 I C 2.740 178.861 176.117 0.007 0.000 1.091 89 I CA 1.761 63.070 61.300 0.014 0.000 1.368 89 I CB -0.297 37.717 38.000 0.023 0.000 1.058 89 I HN 0.476 nan 8.210 nan 0.000 0.410 90 R N 0.317 120.824 120.500 0.010 0.000 2.189 90 R HA -0.097 4.243 4.340 0.001 0.000 0.218 90 R C 1.587 177.887 176.300 0.000 0.000 1.074 90 R CA 0.794 56.898 56.100 0.006 0.000 0.991 90 R CB -0.311 29.995 30.300 0.010 0.000 0.883 90 R HN 0.328 nan 8.270 nan 0.000 0.457 91 Q N 0.951 120.750 119.800 -0.002 0.000 2.319 91 Q HA 0.121 4.462 4.340 0.001 0.000 0.202 91 Q C -0.179 175.805 176.000 -0.027 0.000 0.896 91 Q CA 0.159 55.957 55.803 -0.008 0.000 0.942 91 Q CB 0.578 29.317 28.738 0.002 0.000 1.083 91 Q HN 0.255 nan 8.270 nan 0.000 0.510 92 K N 0.935 121.314 120.400 -0.034 0.000 3.125 92 K HA -0.130 4.191 4.320 0.001 0.000 0.268 92 K C -0.454 176.066 176.600 -0.134 0.000 1.078 92 K CA 0.640 56.887 56.287 -0.067 0.000 0.775 92 K CB -1.136 31.329 32.500 -0.058 0.000 1.253 92 K HN 0.105 nan 8.250 nan 0.000 0.486 93 K N 0.484 120.815 120.400 -0.116 0.000 2.267 93 K HA 0.410 4.730 4.320 0.001 0.000 0.246 93 K C 0.272 176.788 176.600 -0.139 0.000 0.954 93 K CA -0.716 55.473 56.287 -0.164 0.000 0.824 93 K CB 0.935 33.408 32.500 -0.046 0.000 1.167 93 K HN 0.213 nan 8.250 nan 0.000 0.431 94 H N -0.721 118.365 119.070 0.027 0.000 2.603 94 H HA 0.381 4.937 4.556 0.001 0.000 0.370 94 H C -0.144 175.193 175.328 0.015 0.000 1.225 94 H CA -0.573 55.487 56.048 0.021 0.000 1.410 94 H CB 0.938 30.713 29.762 0.023 0.000 1.495 94 H HN 0.040 nan 8.280 nan 0.000 0.602 95 V N 1.896 121.902 119.914 0.153 0.000 2.925 95 V HA 0.361 4.481 4.120 0.001 0.000 0.311 95 V C -0.830 175.281 176.094 0.027 0.000 1.104 95 V CA -0.762 61.578 62.300 0.066 0.000 0.954 95 V CB 2.270 34.119 31.823 0.042 0.000 1.022 95 V HN 0.428 nan 8.190 nan 0.000 0.427 96 V N 2.553 122.464 119.914 -0.004 0.000 2.760 96 V HA 0.859 4.980 4.120 0.001 0.000 0.309 96 V C -0.177 175.875 176.094 -0.071 0.000 1.077 96 V CA -0.211 62.069 62.300 -0.033 0.000 0.910 96 V CB 2.386 34.194 31.823 -0.025 0.000 1.008 96 V HN 1.120 nan 8.190 nan 0.000 0.424 97 T N -0.639 113.849 114.554 -0.109 0.000 2.864 97 T HA 0.495 4.845 4.350 0.001 0.000 0.299 97 T C 0.213 174.848 174.700 -0.108 0.000 1.166 97 T CA 0.174 62.177 62.100 -0.161 0.000 1.007 97 T CB 2.092 70.699 68.868 -0.434 0.000 1.219 97 T HN 0.768 nan 8.240 nan 0.000 0.506 98 T N -1.136 113.375 114.554 -0.073 0.000 3.174 98 T HA 0.418 4.769 4.350 0.001 0.000 0.269 98 T C 0.340 174.980 174.700 -0.100 0.000 1.017 98 T CA -0.452 61.599 62.100 -0.083 0.000 0.899 98 T CB -0.235 68.589 68.868 -0.074 0.000 1.077 98 T HN 0.505 nan 8.240 nan 0.000 0.552 99 S N 0.591 116.256 115.700 -0.058 0.000 2.690 99 S HA 0.622 5.092 4.470 0.001 0.000 0.291 99 S C -0.735 173.824 174.600 -0.068 0.000 1.138 99 S CA -0.726 57.468 58.200 -0.010 0.000 1.013 99 S CB 0.503 63.889 63.200 0.310 0.000 1.053 99 S HN 0.353 nan 8.310 nan 0.000 0.539 100 Y N 0.779 121.074 120.300 -0.009 0.000 2.578 100 Y HA 0.110 4.660 4.550 0.001 0.000 0.339 100 Y C 0.541 176.444 175.900 0.005 0.000 1.231 100 Y CA -0.067 58.030 58.100 -0.006 0.000 1.461 100 Y CB 0.215 38.638 38.460 -0.061 0.000 1.323 100 Y HN 0.216 nan 8.280 nan 0.000 0.590 101 V N 4.464 124.495 119.914 0.195 0.000 2.387 101 V HA 0.111 4.231 4.120 0.001 0.000 0.260 101 V C 0.153 176.303 176.094 0.092 0.000 1.054 101 V CA -0.441 61.922 62.300 0.105 0.000 0.967 101 V CB -0.378 31.479 31.823 0.057 0.000 1.036 101 V HN 0.850 nan 8.190 nan 0.000 0.481 102 S N 5.909 121.663 115.700 0.089 0.000 2.669 102 S HA 0.450 4.920 4.470 0.001 0.000 0.270 102 S C -1.716 172.909 174.600 0.041 0.000 1.225 102 S CA -1.318 56.914 58.200 0.054 0.000 0.991 102 S CB 1.418 64.661 63.200 0.072 0.000 0.987 102 S HN 0.424 nan 8.310 nan 0.000 0.552 103 P HA -0.047 nan 4.420 nan 0.000 0.216 103 P C 1.580 178.898 177.300 0.030 0.000 1.150 103 P CA 1.912 65.023 63.100 0.017 0.000 0.837 103 P CB -0.254 31.450 31.700 0.008 0.000 0.786 104 A N -1.065 121.781 122.820 0.044 0.000 1.908 104 A HA -0.216 4.105 4.320 0.001 0.000 0.218 104 A C 2.159 179.780 177.584 0.061 0.000 1.181 104 A CA 1.986 54.055 52.037 0.053 0.000 0.627 104 A CB -1.382 17.657 19.000 0.066 0.000 0.818 104 A HN 0.130 nan 8.150 nan 0.000 0.445 105 M N -2.336 117.308 119.600 0.074 0.000 2.156 105 M HA -0.058 4.423 4.480 0.001 0.000 0.264 105 M C 2.337 178.666 176.300 0.048 0.000 1.067 105 M CA 1.621 56.966 55.300 0.075 0.000 1.131 105 M CB -0.298 32.357 32.600 0.092 0.000 1.368 105 M HN 0.410 nan 8.290 nan 0.000 0.416 106 M N 0.927 120.549 119.600 0.036 0.000 2.279 106 M HA -0.145 4.335 4.480 0.001 0.000 0.264 106 M C 1.660 177.971 176.300 0.018 0.000 1.062 106 M CA 1.782 57.094 55.300 0.020 0.000 1.099 106 M CB -0.401 32.204 32.600 0.009 0.000 1.394 106 M HN 0.175 nan 8.290 nan 0.000 0.426 107 E N -0.560 119.654 120.200 0.022 0.000 2.160 107 E HA -0.174 4.176 4.350 0.001 0.000 0.195 107 E C 1.551 178.165 176.600 0.022 0.000 0.991 107 E CA 1.136 57.548 56.400 0.020 0.000 0.810 107 E CB -0.309 29.405 29.700 0.023 0.000 0.742 107 E HN 0.498 nan 8.360 nan 0.000 0.466 108 L N 0.723 121.963 121.223 0.029 0.000 2.599 108 L HA -0.024 4.316 4.340 0.001 0.000 0.230 108 L C 1.720 178.606 176.870 0.026 0.000 1.141 108 L CA -0.090 54.768 54.840 0.030 0.000 0.877 108 L CB -0.121 41.962 42.059 0.040 0.000 1.009 108 L HN 0.063 nan 8.230 nan 0.000 0.447 109 D N 0.622 121.035 120.400 0.021 0.000 2.103 109 D HA -0.294 4.346 4.640 0.001 0.000 0.190 109 D C 2.159 178.468 176.300 0.016 0.000 0.997 109 D CA 1.586 55.596 54.000 0.017 0.000 0.833 109 D CB 0.243 41.049 40.800 0.010 0.000 0.961 109 D HN 0.120 nan 8.370 nan 0.000 0.447 110 Q N -0.026 119.782 119.800 0.013 0.000 2.084 110 Q HA 0.019 4.360 4.340 0.001 0.000 0.202 110 Q C 1.935 177.944 176.000 0.015 0.000 0.978 110 Q CA 2.017 57.828 55.803 0.012 0.000 0.844 110 Q CB -0.808 27.936 28.738 0.009 0.000 0.898 110 Q HN 0.333 nan 8.270 nan 0.000 0.426 111 A N 0.138 122.969 122.820 0.017 0.000 1.933 111 A HA -0.076 4.245 4.320 0.001 0.000 0.218 111 A C 2.250 179.846 177.584 0.021 0.000 1.175 111 A CA 1.912 53.960 52.037 0.018 0.000 0.628 111 A CB -1.062 17.950 19.000 0.020 0.000 0.814 111 A HN 0.490 nan 8.150 nan 0.000 0.444 112 A N -0.168 122.667 122.820 0.026 0.000 1.873 112 A HA -0.140 4.180 4.320 0.001 0.000 0.215 112 A C 2.112 179.716 177.584 0.034 0.000 1.186 112 A CA 1.753 53.810 52.037 0.033 0.000 0.616 112 A CB -0.432 18.591 19.000 0.038 0.000 0.823 112 A HN 0.531 nan 8.150 nan 0.000 0.442 113 K N -0.265 120.152 120.400 0.028 0.000 2.032 113 K HA -0.162 4.158 4.320 0.001 0.000 0.209 113 K C 1.540 178.154 176.600 0.023 0.000 1.048 113 K CA 1.526 57.829 56.287 0.026 0.000 0.927 113 K CB -0.289 32.222 32.500 0.018 0.000 0.712 113 K HN 0.399 nan 8.250 nan 0.000 0.441 114 D N 0.594 121.004 120.400 0.018 0.000 2.182 114 D HA -0.139 4.501 4.640 0.001 0.000 0.201 114 D C 1.572 177.879 176.300 0.013 0.000 0.986 114 D CA 1.212 55.220 54.000 0.014 0.000 0.847 114 D CB -0.088 40.718 40.800 0.011 0.000 0.942 114 D HN 0.237 nan 8.370 nan 0.000 0.467 115 A N -0.189 122.639 122.820 0.015 0.000 2.238 115 A HA 0.367 4.688 4.320 0.001 0.000 0.208 115 A C 1.743 179.333 177.584 0.009 0.000 1.177 115 A CA 1.005 53.046 52.037 0.008 0.000 0.804 115 A CB -0.298 18.706 19.000 0.006 0.000 0.823 115 A HN 0.238 nan 8.150 nan 0.000 0.482 116 G N -0.055 108.761 108.800 0.027 0.000 2.198 116 G HA2 -0.258 3.703 3.960 0.001 0.000 0.260 116 G HA3 -0.258 3.703 3.960 0.001 0.000 0.260 116 G C 0.195 175.148 174.900 0.090 0.000 1.025 116 G CA 0.599 45.727 45.100 0.047 0.000 0.769 116 G HN 1.389 nan 8.290 nan 0.000 0.507 117 I N -2.898 117.729 120.570 0.095 0.000 2.707 117 I HA 0.866 5.036 4.170 0.001 0.000 0.309 117 I C -0.014 176.251 176.117 0.247 0.000 1.001 117 I CA -1.028 60.396 61.300 0.206 0.000 1.129 117 I CB 2.229 40.279 38.000 0.083 0.000 1.308 117 I HN -0.055 nan 8.210 nan 0.000 0.466 118 T N 3.808 118.599 114.554 0.394 0.000 2.771 118 T HA 0.484 4.834 4.350 0.001 0.000 0.281 118 T C -0.364 174.395 174.700 0.098 0.000 0.982 118 T CA -0.370 61.792 62.100 0.103 0.000 0.978 118 T CB 1.525 70.322 68.868 -0.118 0.000 0.930 118 T HN 0.422 nan 8.240 nan 0.000 0.447 119 V N 4.849 124.794 119.914 0.051 0.000 2.266 119 V HA 0.355 4.475 4.120 0.001 0.000 0.271 119 V C -0.165 175.932 176.094 0.004 0.000 1.032 119 V CA -0.799 61.520 62.300 0.033 0.000 0.806 119 V CB 0.766 32.608 31.823 0.031 0.000 1.052 119 V HN 0.811 nan 8.190 nan 0.000 0.449 120 M N 5.376 124.973 119.600 -0.007 0.000 2.120 120 M HA 0.476 4.956 4.480 0.001 0.000 0.354 120 M C -0.277 176.004 176.300 -0.032 0.000 1.287 120 M CA 0.379 55.670 55.300 -0.015 0.000 1.103 120 M CB 0.059 32.652 32.600 -0.011 0.000 1.623 120 M HN 0.643 nan 8.290 nan 0.000 0.471 121 N N 1.776 120.459 118.700 -0.029 0.000 2.890 121 N HA 0.481 5.222 4.740 0.001 0.000 0.317 121 N C -1.250 174.245 175.510 -0.024 0.000 1.355 121 N CA -0.882 52.141 53.050 -0.045 0.000 0.803 121 N CB 0.746 39.208 38.487 -0.041 0.000 1.465 121 N HN 0.677 nan 8.380 nan 0.000 0.591 122 E N -0.422 119.749 120.200 -0.049 0.000 2.269 122 E HA -0.228 4.123 4.350 0.001 0.000 0.223 122 E C -0.815 175.789 176.600 0.006 0.000 1.244 122 E CA 0.189 56.563 56.400 -0.042 0.000 0.713 122 E CB -0.973 28.774 29.700 0.077 0.000 1.178 122 E HN 0.336 nan 8.360 nan 0.000 0.370 123 I N -0.516 120.029 120.570 -0.042 0.000 2.998 123 I HA 0.335 4.505 4.170 0.001 0.000 0.338 123 I C 0.613 176.685 176.117 -0.076 0.000 1.413 123 I CA -0.051 61.230 61.300 -0.031 0.000 0.880 123 I CB 0.414 38.402 38.000 -0.020 0.000 2.051 123 I HN 0.189 nan 8.210 nan 0.000 0.561 124 G N 0.578 109.310 108.800 -0.114 0.000 3.310 124 G HA2 0.255 4.215 3.960 0.001 0.000 0.176 124 G HA3 0.255 4.215 3.960 0.001 0.000 0.176 124 G C 0.298 175.107 174.900 -0.153 0.000 1.307 124 G CA 0.147 45.161 45.100 -0.143 0.000 0.935 124 G HN 0.252 nan 8.290 nan 0.000 0.628 125 L N -1.124 119.976 121.223 -0.204 0.000 2.189 125 L HA 0.437 4.777 4.340 0.001 0.000 0.199 125 L C -0.208 176.519 176.870 -0.238 0.000 1.074 125 L CA 1.694 56.413 54.840 -0.203 0.000 0.783 125 L CB 0.257 42.174 42.059 -0.236 0.000 0.955 125 L HN 0.416 nan 8.230 nan 0.000 0.460 126 D N 0.671 120.883 120.400 -0.314 0.000 2.319 126 D HA 0.281 4.922 4.640 0.001 0.000 0.237 126 D C -2.793 173.254 176.300 -0.421 0.000 1.353 126 D CA -1.584 52.208 54.000 -0.348 0.000 0.992 126 D CB 1.117 41.726 40.800 -0.318 0.000 1.368 126 D HN 0.138 nan 8.370 nan 0.000 0.564 127 P HA 0.547 nan 4.420 nan 0.000 0.275 127 P C 0.462 177.567 177.300 -0.324 0.000 1.228 127 P CA 0.223 63.002 63.100 -0.535 0.000 0.786 127 P CB 1.948 33.273 31.700 -0.625 0.000 0.927 128 G N 1.451 110.093 108.800 -0.263 0.000 1.876 128 G HA2 -0.161 3.800 3.960 0.001 0.000 0.059 128 G HA3 -0.161 3.800 3.960 0.001 0.000 0.059 128 G C 0.925 175.833 174.900 0.013 0.000 0.755 128 G CA 0.015 45.081 45.100 -0.056 0.000 1.092 128 G HN 0.385 nan 8.290 nan 0.000 0.322 129 I N 2.962 123.536 120.570 0.006 0.000 2.248 129 I HA -0.170 4.000 4.170 0.001 0.000 0.248 129 I C 2.789 179.032 176.117 0.210 0.000 1.107 129 I CA 2.366 63.737 61.300 0.119 0.000 1.373 129 I CB -0.387 37.655 38.000 0.070 0.000 1.055 129 I HN 0.631 nan 8.210 nan 0.000 0.418 130 D N 0.298 120.753 120.400 0.093 0.000 2.123 130 D HA -0.278 4.362 4.640 0.001 0.000 0.196 130 D C 1.914 178.412 176.300 0.330 0.000 0.992 130 D CA 1.795 55.940 54.000 0.242 0.000 0.833 130 D CB -0.805 39.998 40.800 0.004 0.000 0.954 130 D HN 0.406 nan 8.370 nan 0.000 0.455 131 H N 0.854 120.071 119.070 0.245 0.000 2.321 131 H HA 0.009 4.566 4.556 0.001 0.000 0.300 131 H C 2.566 177.910 175.328 0.026 0.000 1.087 131 H CA 0.936 57.112 56.048 0.212 0.000 1.319 131 H CB -0.504 29.393 29.762 0.226 0.000 1.379 131 H HN 0.226 nan 8.280 nan 0.000 0.501 132 L N -0.495 120.828 121.223 0.167 0.000 2.013 132 L HA -0.245 4.095 4.340 0.001 0.000 0.212 132 L C 2.300 179.023 176.870 -0.245 0.000 1.073 132 L CA 1.585 56.399 54.840 -0.043 0.000 0.753 132 L CB -0.648 41.387 42.059 -0.041 0.000 0.890 132 L HN 0.213 nan 8.230 nan 0.000 0.432 133 Y N -0.743 119.559 120.300 0.003 0.000 2.475 133 Y HA 0.036 4.586 4.550 0.001 0.000 0.289 133 Y C 2.468 178.212 175.900 -0.260 0.000 1.121 133 Y CA 0.584 58.645 58.100 -0.065 0.000 1.257 133 Y CB -0.321 38.186 38.460 0.078 0.000 1.026 133 Y HN 0.091 nan 8.280 nan 0.000 0.555 134 A N 0.352 122.985 122.820 -0.312 0.000 1.855 134 A HA -0.130 4.190 4.320 0.001 0.000 0.215 134 A C 2.132 179.489 177.584 -0.377 0.000 1.191 134 A CA 1.550 53.387 52.037 -0.333 0.000 0.613 134 A CB -0.897 17.880 19.000 -0.370 0.000 0.829 134 A HN 0.423 nan 8.150 nan 0.000 0.442 135 I N -0.401 119.886 120.570 -0.472 0.000 2.286 135 I HA -0.256 3.914 4.170 0.001 0.000 0.248 135 I C 2.519 178.464 176.117 -0.287 0.000 1.115 135 I CA 1.732 62.790 61.300 -0.403 0.000 1.392 135 I CB -0.258 37.569 38.000 -0.288 0.000 1.065 135 I HN 0.411 nan 8.210 nan 0.000 0.418 136 K N 0.818 121.056 120.400 -0.271 0.000 2.009 136 K HA -0.203 4.118 4.320 0.001 0.000 0.210 136 K C 2.086 178.542 176.600 -0.240 0.000 1.049 136 K CA 2.215 58.356 56.287 -0.244 0.000 0.929 136 K CB -0.141 32.182 32.500 -0.295 0.000 0.714 136 K HN 0.191 nan 8.250 nan 0.000 0.440 137 T N 1.577 115.959 114.554 -0.286 0.000 2.777 137 T HA -0.080 4.270 4.350 0.001 0.000 0.266 137 T C 1.882 176.302 174.700 -0.467 0.000 1.040 137 T CA 1.463 63.297 62.100 -0.443 0.000 1.141 137 T CB -0.155 68.191 68.868 -0.870 0.000 0.868 137 T HN 0.196 nan 8.240 nan 0.000 0.444 138 I N 1.063 121.379 120.570 -0.422 0.000 2.163 138 I HA -0.191 3.979 4.170 0.001 0.000 0.243 138 I C 2.644 178.478 176.117 -0.472 0.000 1.085 138 I CA 1.503 62.535 61.300 -0.446 0.000 1.347 138 I CB -0.401 37.367 38.000 -0.387 0.000 1.044 138 I HN 0.343 nan 8.210 nan 0.000 0.408 139 E N 0.379 120.406 120.200 -0.288 0.000 2.150 139 E HA -0.217 4.133 4.350 0.001 0.000 0.193 139 E C 2.035 178.564 176.600 -0.118 0.000 0.985 139 E CA 0.914 57.223 56.400 -0.152 0.000 0.814 139 E CB -0.035 29.602 29.700 -0.104 0.000 0.752 139 E HN 0.537 nan 8.360 nan 0.000 0.466 140 E N 0.375 120.478 120.200 -0.162 0.000 2.028 140 E HA -0.150 4.200 4.350 0.001 0.000 0.191 140 E C 2.232 178.772 176.600 -0.100 0.000 0.988 140 E CA 1.001 57.329 56.400 -0.120 0.000 0.799 140 E CB 0.098 29.714 29.700 -0.141 0.000 0.755 140 E HN 0.026 nan 8.360 nan 0.000 0.447 141 V N 0.884 120.702 119.914 -0.160 0.000 2.287 141 V HA -0.303 3.818 4.120 0.001 0.000 0.248 141 V C 1.939 178.042 176.094 0.015 0.000 1.053 141 V CA 2.125 64.362 62.300 -0.105 0.000 1.027 141 V CB -0.664 31.058 31.823 -0.169 0.000 0.646 141 V HN 0.379 nan 8.190 nan 0.000 0.447 142 H N -0.331 118.710 119.070 -0.049 0.000 2.387 142 H HA -0.102 4.454 4.556 0.001 0.000 0.299 142 H C 2.274 177.583 175.328 -0.032 0.000 1.090 142 H CA 1.007 57.035 56.048 -0.033 0.000 1.332 142 H CB -0.059 29.683 29.762 -0.035 0.000 1.386 142 H HN 0.481 nan 8.280 nan 0.000 0.516 143 A N 0.807 123.680 122.820 0.089 0.000 2.070 143 A HA 0.012 4.333 4.320 0.001 0.000 0.220 143 A C 2.198 179.794 177.584 0.020 0.000 1.159 143 A CA 1.199 53.256 52.037 0.033 0.000 0.656 143 A CB -0.321 18.681 19.000 0.004 0.000 0.800 143 A HN 0.445 nan 8.150 nan 0.000 0.453 144 A N -1.773 121.060 122.820 0.021 0.000 2.379 144 A HA 0.457 4.777 4.320 0.001 0.000 0.236 144 A C 1.590 179.188 177.584 0.023 0.000 1.272 144 A CA 0.924 52.968 52.037 0.013 0.000 0.886 144 A CB -0.877 18.124 19.000 0.001 0.000 0.962 144 A HN 1.767 nan 8.150 nan 0.000 0.504 145 G N -1.217 107.605 108.800 0.036 0.000 2.153 145 G HA2 -0.077 3.883 3.960 0.001 0.000 0.252 145 G HA3 -0.077 3.883 3.960 0.001 0.000 0.252 145 G C 0.685 175.614 174.900 0.049 0.000 0.994 145 G CA 0.431 45.551 45.100 0.032 0.000 0.698 145 G HN 1.347 nan 8.290 nan 0.000 0.521 146 G N -0.913 107.932 108.800 0.075 0.000 2.528 146 G HA2 0.600 4.560 3.960 0.001 0.000 0.289 146 G HA3 0.600 4.560 3.960 0.001 0.000 0.289 146 G C -0.280 174.709 174.900 0.149 0.000 1.192 146 G CA -0.562 44.589 45.100 0.084 0.000 0.921 146 G HN 0.236 nan 8.290 nan 0.000 0.512 147 K N 0.568 121.044 120.400 0.127 0.000 2.345 147 K HA 0.325 4.645 4.320 0.001 0.000 0.255 147 K C -0.768 175.927 176.600 0.157 0.000 0.934 147 K CA -0.813 55.569 56.287 0.157 0.000 0.801 147 K CB 2.478 35.039 32.500 0.102 0.000 1.137 147 K HN 0.200 nan 8.250 nan 0.000 0.424 148 I N 4.421 125.111 120.570 0.199 0.000 2.269 148 I HA 0.090 4.260 4.170 0.001 0.000 0.293 148 I C 1.315 177.546 176.117 0.190 0.000 1.106 148 I CA -0.113 61.308 61.300 0.201 0.000 1.248 148 I CB 0.388 38.513 38.000 0.208 0.000 1.444 148 I HN 0.346 nan 8.210 nan 0.000 0.497 149 K N 3.235 123.737 120.400 0.169 0.000 2.243 149 K HA 0.098 4.418 4.320 0.001 0.000 0.201 149 K C 0.321 177.015 176.600 0.157 0.000 1.051 149 K CA 0.675 57.045 56.287 0.139 0.000 0.970 149 K CB 0.345 32.913 32.500 0.114 0.000 0.755 149 K HN 0.438 nan 8.250 nan 0.000 0.465 150 T N 0.718 115.387 114.554 0.191 0.000 2.971 150 T HA 0.382 4.733 4.350 0.001 0.000 0.304 150 T C -1.670 173.170 174.700 0.234 0.000 1.038 150 T CA -0.590 61.623 62.100 0.188 0.000 1.007 150 T CB 1.242 70.191 68.868 0.134 0.000 1.055 150 T HN -0.006 nan 8.240 nan 0.000 0.451 151 F N 4.528 124.522 119.950 0.073 0.000 2.499 151 F HA 0.753 5.280 4.527 0.001 0.000 0.333 151 F C -1.826 173.949 175.800 -0.041 0.000 1.138 151 F CA -1.084 56.909 58.000 -0.013 0.000 0.945 151 F CB 0.694 39.748 39.000 0.091 0.000 1.181 151 F HN 0.396 nan 8.300 nan 0.000 0.435 152 L N 4.661 125.306 121.223 -0.963 0.000 2.370 152 L HA 0.678 5.019 4.340 0.001 0.000 0.266 152 L C -0.629 175.626 176.870 -1.025 0.000 1.002 152 L CA -1.007 53.404 54.840 -0.714 0.000 0.818 152 L CB 2.208 44.180 42.059 -0.144 0.000 1.325 152 L HN 0.593 nan 8.230 nan 0.000 0.418 153 S N 1.407 116.606 115.700 -0.836 0.000 2.680 153 S HA 0.572 5.042 4.470 0.001 0.000 0.262 153 S C -1.665 172.475 174.600 -0.766 0.000 1.138 153 S CA -0.356 57.451 58.200 -0.655 0.000 1.072 153 S CB 0.393 63.368 63.200 -0.374 0.000 1.097 153 S HN 0.387 nan 8.310 nan 0.000 0.468 154 Y N 2.063 122.010 120.300 -0.588 0.000 2.393 154 Y HA 0.737 5.288 4.550 0.001 0.000 0.341 154 Y C 0.324 175.869 175.900 -0.592 0.000 0.988 154 Y CA -0.744 56.972 58.100 -0.639 0.000 1.078 154 Y CB 1.826 39.754 38.460 -0.887 0.000 1.203 154 Y HN 0.720 nan 8.280 nan 0.000 0.453 155 C N 1.939 120.980 119.300 -0.432 0.000 2.783 155 C HA 0.950 5.410 4.460 0.001 0.000 0.312 155 C C -0.369 174.361 174.990 -0.434 0.000 1.182 155 C CA -0.247 58.510 59.018 -0.434 0.000 1.432 155 C CB 0.742 28.254 27.740 -0.380 0.000 1.933 155 C HN 1.048 nan 8.230 nan 0.000 0.473 156 G N 2.304 110.832 108.800 -0.454 0.000 2.740 156 G HA2 0.625 4.585 3.960 0.001 0.000 0.296 156 G HA3 0.625 4.585 3.960 0.001 0.000 0.296 156 G C -0.628 174.080 174.900 -0.319 0.000 1.439 156 G CA -0.014 44.846 45.100 -0.401 0.000 1.066 156 G HN 1.357 nan 8.290 nan 0.000 0.527 157 G N 0.732 109.429 108.800 -0.172 0.000 2.468 157 G HA2 0.618 4.579 3.960 0.001 0.000 0.320 157 G HA3 0.618 4.579 3.960 0.001 0.000 0.320 157 G C -0.398 174.435 174.900 -0.112 0.000 1.137 157 G CA -0.285 44.751 45.100 -0.107 0.000 0.984 157 G HN 0.602 nan 8.290 nan 0.000 0.462 158 L N 2.790 123.897 121.223 -0.193 0.000 2.322 158 L HA 0.633 4.973 4.340 0.001 0.000 0.252 158 L C -2.263 174.595 176.870 -0.020 0.000 1.055 158 L CA -2.531 52.156 54.840 -0.256 0.000 0.849 158 L CB 3.150 44.902 42.059 -0.511 0.000 1.446 158 L HN 0.256 nan 8.230 nan 0.000 0.416 159 P HA 0.190 nan 4.420 nan 0.000 0.277 159 P C -0.948 176.574 177.300 0.369 0.000 1.240 159 P CA -0.347 62.964 63.100 0.351 0.000 0.798 159 P CB 1.108 32.888 31.700 0.133 0.000 0.979 160 A N 4.105 127.147 122.820 0.371 0.000 2.507 160 A HA 0.160 4.480 4.320 0.001 0.000 0.235 160 A C -1.236 176.556 177.584 0.346 0.000 1.070 160 A CA -0.695 51.594 52.037 0.420 0.000 0.768 160 A CB -1.350 17.952 19.000 0.503 0.000 1.011 160 A HN 0.400 nan 8.150 nan 0.000 0.502 161 P HA -0.234 nan 4.420 nan 0.000 0.216 161 P C 1.262 178.583 177.300 0.036 0.000 1.154 161 P CA 1.784 64.923 63.100 0.066 0.000 0.865 161 P CB 0.082 31.823 31.700 0.068 0.000 0.789 162 E N -0.773 119.480 120.200 0.089 0.000 2.418 162 E HA -0.034 4.316 4.350 0.001 0.000 0.197 162 E C 0.716 177.354 176.600 0.063 0.000 1.026 162 E CA 1.081 57.509 56.400 0.048 0.000 0.862 162 E CB -0.740 28.983 29.700 0.039 0.000 0.799 162 E HN 0.175 nan 8.360 nan 0.000 0.518 163 S N 0.578 116.347 115.700 0.114 0.000 2.593 163 S HA 0.052 4.522 4.470 0.001 0.000 0.236 163 S C 1.029 175.665 174.600 0.060 0.000 0.991 163 S CA 0.156 58.429 58.200 0.121 0.000 0.963 163 S CB 0.534 63.883 63.200 0.248 0.000 0.865 163 S HN 0.368 nan 8.310 nan 0.000 0.488 164 S N 0.563 116.286 115.700 0.038 0.000 2.614 164 S HA 0.132 4.602 4.470 0.001 0.000 0.230 164 S C 0.042 174.604 174.600 -0.062 0.000 0.952 164 S CA -0.354 57.850 58.200 0.006 0.000 0.949 164 S CB -0.243 62.980 63.200 0.038 0.000 0.786 164 S HN 0.194 nan 8.310 nan 0.000 0.478 165 D N 3.716 124.071 120.400 -0.076 0.000 2.608 165 D HA 0.244 4.885 4.640 0.001 0.000 0.224 165 D C -0.188 175.998 176.300 -0.189 0.000 1.123 165 D CA -0.109 53.823 54.000 -0.113 0.000 1.030 165 D CB -0.649 40.103 40.800 -0.080 0.000 1.093 165 D HN 0.683 nan 8.370 nan 0.000 0.497 166 N N -0.283 118.257 118.700 -0.265 0.000 2.610 166 N HA 0.405 5.146 4.740 0.001 0.000 0.264 166 N C -2.456 172.744 175.510 -0.517 0.000 1.348 166 N CA -1.654 51.078 53.050 -0.529 0.000 0.819 166 N CB 0.973 39.153 38.487 -0.512 0.000 1.521 166 N HN -0.270 nan 8.380 nan 0.000 0.497 167 P HA -0.072 nan 4.420 nan 0.000 0.219 167 P C 0.627 177.769 177.300 -0.263 0.000 1.144 167 P CA 1.215 64.080 63.100 -0.392 0.000 0.806 167 P CB 0.261 31.759 31.700 -0.338 0.000 0.771 168 L N -3.563 117.459 121.223 -0.335 0.000 2.664 168 L HA 0.291 4.632 4.340 0.001 0.000 0.233 168 L C 1.296 178.226 176.870 0.100 0.000 1.113 168 L CA 0.379 55.081 54.840 -0.230 0.000 0.896 168 L CB -0.474 41.403 42.059 -0.304 0.000 1.163 168 L HN 0.042 nan 8.230 nan 0.000 0.497 169 G N 0.458 109.274 108.800 0.028 0.000 2.283 169 G HA2 -0.352 3.608 3.960 0.001 0.000 0.280 169 G HA3 -0.352 3.608 3.960 0.001 0.000 0.280 169 G C -0.286 174.731 174.900 0.195 0.000 1.029 169 G CA 0.485 45.669 45.100 0.141 0.000 0.840 169 G HN 0.367 nan 8.290 nan 0.000 0.505 170 Y N -0.830 119.408 120.300 -0.103 0.000 2.479 170 Y HA 0.603 5.154 4.550 0.001 0.000 0.338 170 Y C -0.394 175.259 175.900 -0.412 0.000 1.055 170 Y CA -1.117 56.843 58.100 -0.232 0.000 1.023 170 Y CB 1.539 39.882 38.460 -0.196 0.000 1.287 170 Y HN 0.115 nan 8.280 nan 0.000 0.447 171 K N 4.807 124.603 120.400 -1.007 0.000 2.469 171 K HA 0.437 4.757 4.320 0.001 0.000 0.254 171 K C -1.739 174.285 176.600 -0.961 0.000 0.939 171 K CA -0.876 54.806 56.287 -1.009 0.000 0.812 171 K CB 2.216 33.834 32.500 -1.471 0.000 1.301 171 K HN 0.462 nan 8.250 nan 0.000 0.433 172 F N 1.357 121.136 119.950 -0.285 0.000 2.467 172 F HA 0.021 4.548 4.527 0.001 0.000 0.362 172 F C 1.511 177.176 175.800 -0.225 0.000 1.090 172 F CA 0.226 58.087 58.000 -0.232 0.000 1.202 172 F CB 1.001 39.935 39.000 -0.109 0.000 1.113 172 F HN 0.619 nan 8.300 nan 0.000 0.541 173 S N 2.768 118.332 115.700 -0.226 0.000 2.632 173 S HA 0.182 4.652 4.470 0.001 0.000 0.237 173 S C -0.629 173.634 174.600 -0.562 0.000 1.037 173 S CA -0.506 57.512 58.200 -0.303 0.000 1.009 173 S CB 0.192 63.401 63.200 0.014 0.000 0.974 173 S HN 0.744 nan 8.310 nan 0.000 0.544 174 W N -0.463 120.356 121.300 -0.802 0.000 3.066 174 W HA 0.624 5.285 4.660 0.001 0.000 0.330 174 W C -0.644 175.835 176.519 -0.066 0.000 1.253 174 W CA -0.981 56.133 57.345 -0.385 0.000 1.187 174 W CB 0.572 29.992 29.460 -0.067 0.000 1.434 174 W HN -0.023 nan 8.180 nan 0.000 0.572 175 S N 2.178 118.081 115.700 0.338 0.000 4.531 175 S HA -0.151 4.319 4.470 0.001 0.000 0.544 175 S C 1.210 175.638 174.600 -0.287 0.000 0.972 175 S CA 1.334 59.619 58.200 0.142 0.000 1.138 175 S CB 0.130 63.507 63.200 0.295 0.000 1.052 175 S HN 0.488 nan 8.310 nan 0.000 0.472 176 S N 4.999 120.506 115.700 -0.321 0.000 2.353 176 S HA -0.215 4.255 4.470 0.001 0.000 0.222 176 S C 1.914 176.316 174.600 -0.329 0.000 1.035 176 S CA 1.511 59.298 58.200 -0.689 0.000 1.025 176 S CB -0.316 62.269 63.200 -1.026 0.000 0.902 176 S HN 0.934 nan 8.310 nan 0.000 0.440 177 R N 1.354 121.736 120.500 -0.197 0.000 2.115 177 R HA -0.011 4.329 4.340 0.001 0.000 0.230 177 R C 2.300 178.569 176.300 -0.052 0.000 1.111 177 R CA 1.477 57.520 56.100 -0.095 0.000 0.976 177 R CB -0.850 29.407 30.300 -0.071 0.000 0.870 177 R HN 0.374 nan 8.270 nan 0.000 0.445 178 G N 0.804 109.573 108.800 -0.050 0.000 2.422 178 G HA2 -0.191 3.770 3.960 0.001 0.000 0.218 178 G HA3 -0.191 3.770 3.960 0.001 0.000 0.218 178 G C 1.408 176.321 174.900 0.021 0.000 1.146 178 G CA 0.847 46.016 45.100 0.114 0.000 0.769 178 G HN 0.199 nan 8.290 nan 0.000 0.547 179 V N 1.003 120.703 119.914 -0.357 0.000 2.295 179 V HA -0.131 3.990 4.120 0.001 0.000 0.246 179 V C 2.910 179.016 176.094 0.020 0.000 1.049 179 V CA 1.502 63.651 62.300 -0.251 0.000 1.024 179 V CB -0.417 31.270 31.823 -0.227 0.000 0.648 179 V HN 0.358 nan 8.190 nan 0.000 0.447 180 L N -0.827 120.413 121.223 0.027 0.000 2.056 180 L HA -0.159 4.182 4.340 0.001 0.000 0.207 180 L C 2.425 179.344 176.870 0.081 0.000 1.078 180 L CA 1.370 56.245 54.840 0.059 0.000 0.749 180 L CB -0.614 41.476 42.059 0.052 0.000 0.901 180 L HN 0.296 nan 8.230 nan 0.000 0.433 181 L N 0.017 121.299 121.223 0.099 0.000 2.046 181 L HA -0.201 4.139 4.340 0.001 0.000 0.208 181 L C 2.872 179.846 176.870 0.173 0.000 1.077 181 L CA 1.239 56.160 54.840 0.135 0.000 0.747 181 L CB -0.751 41.413 42.059 0.176 0.000 0.896 181 L HN 0.251 nan 8.230 nan 0.000 0.432 182 A N -0.139 122.819 122.820 0.231 0.000 2.070 182 A HA -0.110 4.210 4.320 0.001 0.000 0.220 182 A C 2.152 179.847 177.584 0.185 0.000 1.159 182 A CA 1.126 53.312 52.037 0.249 0.000 0.656 182 A CB -0.603 18.619 19.000 0.370 0.000 0.800 182 A HN 0.413 nan 8.150 nan 0.000 0.453 183 L N -1.388 119.917 121.223 0.137 0.000 2.551 183 L HA -0.043 4.297 4.340 0.001 0.000 0.228 183 L C 2.002 178.874 176.870 0.004 0.000 1.153 183 L CA 0.664 55.538 54.840 0.058 0.000 0.851 183 L CB -0.170 41.913 42.059 0.040 0.000 0.959 183 L HN 0.371 nan 8.230 nan 0.000 0.451 184 R N -1.296 119.228 120.500 0.040 0.000 2.437 184 R HA 0.144 4.485 4.340 0.001 0.000 0.257 184 R C 0.108 176.426 176.300 0.029 0.000 0.927 184 R CA -0.190 55.924 56.100 0.023 0.000 1.078 184 R CB -0.097 30.223 30.300 0.034 0.000 1.161 184 R HN 0.284 nan 8.270 nan 0.000 0.529 185 N N 1.780 120.509 118.700 0.049 0.000 2.452 185 N HA 0.177 4.917 4.740 0.001 0.000 0.266 185 N C -0.328 175.199 175.510 0.030 0.000 1.209 185 N CA -0.340 52.735 53.050 0.041 0.000 0.929 185 N CB 0.910 39.427 38.487 0.050 0.000 1.063 185 N HN 0.204 nan 8.380 nan 0.000 0.472 186 A N 2.040 124.870 122.820 0.017 0.000 2.466 186 A HA 0.518 4.839 4.320 0.001 0.000 0.238 186 A C 0.128 177.730 177.584 0.029 0.000 1.074 186 A CA -0.161 51.886 52.037 0.016 0.000 0.774 186 A CB 0.314 19.315 19.000 0.001 0.000 1.015 186 A HN 0.686 nan 8.150 nan 0.000 0.498 187 A N 0.545 123.398 122.820 0.055 0.000 2.423 187 A HA 0.823 5.143 4.320 0.001 0.000 0.304 187 A C -0.180 177.456 177.584 0.085 0.000 1.104 187 A CA -0.001 52.094 52.037 0.096 0.000 0.757 187 A CB 1.597 20.701 19.000 0.173 0.000 1.313 187 A HN 1.770 nan 8.150 nan 0.000 0.423 188 S N -0.161 115.599 115.700 0.099 0.000 2.536 188 S HA 0.878 5.348 4.470 0.001 0.000 0.271 188 S C -1.249 173.399 174.600 0.080 0.000 1.134 188 S CA -0.468 57.706 58.200 -0.043 0.000 0.897 188 S CB 0.739 63.876 63.200 -0.105 0.000 1.094 188 S HN 1.669 nan 8.310 nan 0.000 0.473 189 F N 0.772 120.661 119.950 -0.102 0.000 2.773 189 F HA 0.637 5.165 4.527 0.001 0.000 0.314 189 F C -2.194 173.532 175.800 -0.124 0.000 1.160 189 F CA -1.417 56.545 58.000 -0.063 0.000 0.920 189 F CB 0.552 39.556 39.000 0.006 0.000 1.323 189 F HN 0.463 nan 8.300 nan 0.000 0.457 190 Y N 1.467 121.940 120.300 0.287 0.000 2.326 190 Y HA 0.542 5.093 4.550 0.001 0.000 0.337 190 Y C -0.084 175.992 175.900 0.292 0.000 1.023 190 Y CA -0.345 57.865 58.100 0.184 0.000 1.143 190 Y CB 1.653 40.208 38.460 0.159 0.000 1.183 190 Y HN 0.579 nan 8.280 nan 0.000 0.485 191 K N 3.552 124.157 120.400 0.342 0.000 2.578 191 K HA 0.201 4.521 4.320 0.001 0.000 0.250 191 K C -1.219 175.506 176.600 0.209 0.000 0.955 191 K CA -0.496 55.975 56.287 0.307 0.000 0.825 191 K CB 0.870 33.578 32.500 0.347 0.000 1.151 191 K HN 0.738 nan 8.250 nan 0.000 0.432 192 D N 3.454 123.966 120.400 0.185 0.000 2.723 192 D HA -0.189 4.452 4.640 0.001 0.000 0.236 192 D C 0.662 177.044 176.300 0.138 0.000 1.138 192 D CA 1.765 55.847 54.000 0.137 0.000 0.676 192 D CB -1.144 39.721 40.800 0.110 0.000 1.069 192 D HN 1.121 nan 8.370 nan 0.000 0.430 193 G N -0.177 108.728 108.800 0.175 0.000 2.212 193 G HA2 -0.364 3.596 3.960 0.001 0.000 0.266 193 G HA3 -0.364 3.596 3.960 0.001 0.000 0.266 193 G C 0.249 175.310 174.900 0.267 0.000 0.978 193 G CA 1.116 46.320 45.100 0.173 0.000 0.632 193 G HN 0.745 nan 8.290 nan 0.000 0.537 194 K N -0.162 120.383 120.400 0.242 0.000 2.328 194 K HA 0.778 5.098 4.320 0.001 0.000 0.246 194 K C -0.191 176.400 176.600 -0.016 0.000 0.955 194 K CA -1.109 55.268 56.287 0.151 0.000 0.817 194 K CB 2.861 35.396 32.500 0.060 0.000 1.208 194 K HN 0.097 nan 8.250 nan 0.000 0.432 195 V N 2.071 121.862 119.914 -0.205 0.000 2.585 195 V HA 0.093 4.213 4.120 0.001 0.000 0.296 195 V C -0.220 175.647 176.094 -0.377 0.000 1.035 195 V CA 0.242 62.268 62.300 -0.457 0.000 1.084 195 V CB 0.895 32.472 31.823 -0.408 0.000 0.953 195 V HN 0.853 nan 8.190 nan 0.000 0.483 196 T N 5.357 119.555 114.554 -0.592 0.000 2.841 196 T HA 0.436 4.787 4.350 0.001 0.000 0.285 196 T C -0.388 173.915 174.700 -0.662 0.000 0.991 196 T CA -0.617 61.105 62.100 -0.631 0.000 0.966 196 T CB 0.928 69.265 68.868 -0.885 0.000 0.962 196 T HN 0.750 nan 8.240 nan 0.000 0.438 197 N N 0.834 119.327 118.700 -0.345 0.000 2.370 197 N HA 0.726 5.466 4.740 0.001 0.000 0.303 197 N C -1.338 174.118 175.510 -0.090 0.000 1.103 197 N CA -0.807 52.119 53.050 -0.207 0.000 0.848 197 N CB 1.995 40.399 38.487 -0.138 0.000 1.235 197 N HN 0.249 nan 8.380 nan 0.000 0.496 198 V N 1.143 121.049 119.914 -0.013 0.000 2.482 198 V HA 0.583 4.703 4.120 0.001 0.000 0.295 198 V C -0.283 175.824 176.094 0.022 0.000 1.026 198 V CA -0.942 61.383 62.300 0.042 0.000 0.856 198 V CB 1.361 33.261 31.823 0.129 0.000 1.001 198 V HN 0.847 nan 8.190 nan 0.000 0.424 199 A N 3.456 126.280 122.820 0.007 0.000 2.425 199 A HA 0.580 4.901 4.320 0.001 0.000 0.249 199 A C 1.589 179.173 177.584 0.001 0.000 1.084 199 A CA 0.506 52.542 52.037 -0.001 0.000 0.781 199 A CB 0.539 19.535 19.000 -0.006 0.000 1.019 199 A HN 1.249 nan 8.150 nan 0.000 0.490 200 G N 2.500 111.300 108.800 -0.000 0.000 2.599 200 G HA2 -0.234 3.726 3.960 0.001 0.000 0.219 200 G HA3 -0.234 3.726 3.960 0.001 0.000 0.219 200 G C -0.639 174.252 174.900 -0.016 0.000 1.193 200 G CA 1.625 46.723 45.100 -0.003 0.000 0.778 200 G HN 0.634 nan 8.290 nan 0.000 0.589 201 P HA 0.032 nan 4.420 nan 0.000 0.226 201 P C 0.893 178.176 177.300 -0.029 0.000 1.146 201 P CA 1.014 64.102 63.100 -0.019 0.000 0.773 201 P CB 0.123 31.816 31.700 -0.012 0.000 0.772 202 E N -1.907 118.278 120.200 -0.025 0.000 2.624 202 E HA 0.095 4.445 4.350 0.001 0.000 0.210 202 E C 1.125 177.708 176.600 -0.028 0.000 0.997 202 E CA -0.293 56.093 56.400 -0.024 0.000 0.999 202 E CB -0.168 29.527 29.700 -0.008 0.000 1.040 202 E HN 0.086 nan 8.360 nan 0.000 0.469 203 L N 0.740 121.931 121.223 -0.054 0.000 1.994 203 L HA -0.164 4.176 4.340 0.001 0.000 0.208 203 L C 1.973 178.753 176.870 -0.149 0.000 1.071 203 L CA 1.789 56.578 54.840 -0.085 0.000 0.745 203 L CB -0.157 41.820 42.059 -0.137 0.000 0.892 203 L HN 0.180 nan 8.230 nan 0.000 0.431 204 M N -0.449 119.030 119.600 -0.201 0.000 2.202 204 M HA -0.161 4.319 4.480 0.001 0.000 0.262 204 M C 2.325 178.590 176.300 -0.059 0.000 1.063 204 M CA 1.699 56.886 55.300 -0.188 0.000 1.097 204 M CB -1.808 30.693 32.600 -0.165 0.000 1.382 204 M HN 0.465 nan 8.290 nan 0.000 0.413 205 A N 0.160 122.957 122.820 -0.039 0.000 2.121 205 A HA -0.093 4.228 4.320 0.001 0.000 0.218 205 A C 2.163 179.770 177.584 0.038 0.000 1.154 205 A CA 1.899 53.934 52.037 -0.002 0.000 0.679 205 A CB -1.003 17.992 19.000 -0.008 0.000 0.795 205 A HN 0.634 nan 8.150 nan 0.000 0.458 206 T N -2.607 111.981 114.554 0.056 0.000 3.081 206 T HA 0.450 4.800 4.350 0.001 0.000 0.255 206 T C 0.900 175.679 174.700 0.132 0.000 1.113 206 T CA 0.426 62.587 62.100 0.101 0.000 1.082 206 T CB -0.554 68.393 68.868 0.131 0.000 0.939 206 T HN 0.681 nan 8.240 nan 0.000 0.506 207 A N 2.200 125.112 122.820 0.154 0.000 2.566 207 A HA 0.435 4.756 4.320 0.001 0.000 0.245 207 A C 0.310 177.985 177.584 0.151 0.000 1.056 207 A CA 0.108 52.271 52.037 0.210 0.000 0.757 207 A CB 0.078 19.228 19.000 0.251 0.000 0.979 207 A HN 0.365 nan 8.150 nan 0.000 0.508 208 K N 2.334 122.819 120.400 0.142 0.000 2.477 208 K HA 0.507 4.828 4.320 0.001 0.000 0.255 208 K C -3.113 173.563 176.600 0.128 0.000 0.952 208 K CA -2.145 54.211 56.287 0.116 0.000 0.826 208 K CB 1.562 34.119 32.500 0.095 0.000 1.331 208 K HN 0.268 nan 8.250 nan 0.000 0.437 209 P HA 0.034 nan 4.420 nan 0.000 0.268 209 P C -1.151 176.235 177.300 0.145 0.000 1.204 209 P CA 0.186 63.370 63.100 0.139 0.000 0.768 209 P CB 0.135 31.900 31.700 0.108 0.000 0.842 210 Y N 4.283 124.599 120.300 0.027 0.000 2.363 210 Y HA 0.445 4.996 4.550 0.001 0.000 0.325 210 Y C -1.015 174.913 175.900 0.047 0.000 0.984 210 Y CA -1.275 56.780 58.100 -0.075 0.000 1.248 210 Y CB 0.400 38.671 38.460 -0.315 0.000 1.116 210 Y HN 0.203 nan 8.280 nan 0.000 0.470 211 F N 7.398 127.098 119.950 -0.417 0.000 2.467 211 F HA 0.374 4.901 4.527 0.001 0.000 0.362 211 F C -0.113 175.518 175.800 -0.282 0.000 1.090 211 F CA 0.249 58.107 58.000 -0.236 0.000 1.202 211 F CB 0.502 39.386 39.000 -0.194 0.000 1.113 211 F HN 0.592 nan 8.300 nan 0.000 0.541 212 I N 4.056 124.105 120.570 -0.869 0.000 3.669 212 I HA 0.116 4.286 4.170 0.001 0.000 0.255 212 I C -0.843 174.669 176.117 -1.008 0.000 1.144 212 I CA -0.430 60.406 61.300 -0.773 0.000 1.447 212 I CB 0.407 38.112 38.000 -0.491 0.000 1.622 212 I HN 0.327 nan 8.210 nan 0.000 0.435 213 Y N 0.491 120.443 120.300 -0.580 0.000 2.499 213 Y HA 0.299 4.850 4.550 0.001 0.000 0.347 213 Y C -1.898 173.773 175.900 -0.381 0.000 0.987 213 Y CA -2.076 55.793 58.100 -0.386 0.000 1.044 213 Y CB 1.314 39.758 38.460 -0.027 0.000 1.245 213 Y HN -0.154 nan 8.280 nan 0.000 0.461 214 P HA -0.192 nan 4.420 nan 0.000 0.217 214 P C 1.424 178.753 177.300 0.049 0.000 1.151 214 P CA 2.077 65.325 63.100 0.246 0.000 0.849 214 P CB 0.137 31.963 31.700 0.210 0.000 0.787 215 G N -2.391 106.342 108.800 -0.112 0.000 2.484 215 G HA2 -0.070 3.890 3.960 0.001 0.000 0.218 215 G HA3 -0.070 3.890 3.960 0.001 0.000 0.218 215 G C 0.278 174.962 174.900 -0.360 0.000 1.130 215 G CA -0.018 44.917 45.100 -0.275 0.000 0.784 215 G HN 0.212 nan 8.290 nan 0.000 0.543 216 F N 0.180 120.011 119.950 -0.198 0.000 2.379 216 F HA 0.556 5.084 4.527 0.001 0.000 0.332 216 F C 0.586 176.117 175.800 -0.448 0.000 1.096 216 F CA -0.929 56.778 58.000 -0.488 0.000 1.105 216 F CB 1.967 40.357 39.000 -1.017 0.000 1.189 216 F HN -0.008 nan 8.300 nan 0.000 0.515 217 A N 4.701 127.397 122.820 -0.206 0.000 3.056 217 A HA 0.508 4.828 4.320 0.001 0.000 0.328 217 A C -0.959 176.670 177.584 0.075 0.000 1.233 217 A CA -0.385 51.620 52.037 -0.053 0.000 0.965 217 A CB -0.788 18.191 19.000 -0.035 0.000 1.123 217 A HN 0.681 nan 8.150 nan 0.000 0.502 218 F N 0.933 121.010 119.950 0.212 0.000 2.379 218 F HA 0.536 5.063 4.527 0.001 0.000 0.332 218 F C 0.617 176.484 175.800 0.111 0.000 1.096 218 F CA -0.752 57.329 58.000 0.135 0.000 1.105 218 F CB 1.951 40.960 39.000 0.015 0.000 1.189 218 F HN 0.330 nan 8.300 nan 0.000 0.515 219 V N 0.011 120.103 119.914 0.297 0.000 2.914 219 V HA 0.994 5.115 4.120 0.001 0.000 0.314 219 V C -0.852 175.288 176.094 0.077 0.000 1.084 219 V CA -0.911 61.508 62.300 0.199 0.000 0.963 219 V CB 1.293 33.247 31.823 0.219 0.000 1.025 219 V HN 0.967 nan 8.190 nan 0.000 0.432 220 A N 2.870 125.710 122.820 0.033 0.000 2.556 220 A HA 1.029 5.349 4.320 0.001 0.000 0.294 220 A C -1.327 176.275 177.584 0.030 0.000 1.091 220 A CA -0.707 51.248 52.037 -0.135 0.000 0.704 220 A CB 1.999 20.760 19.000 -0.399 0.000 1.300 220 A HN 2.021 nan 8.150 nan 0.000 0.406 221 Y N -1.693 118.622 120.300 0.026 0.000 2.562 221 Y HA 0.752 5.303 4.550 0.001 0.000 0.345 221 Y C -3.173 172.705 175.900 -0.036 0.000 1.045 221 Y CA -3.093 55.016 58.100 0.015 0.000 1.028 221 Y CB 0.685 39.167 38.460 0.037 0.000 1.297 221 Y HN 0.415 nan 8.280 nan 0.000 0.463 222 P HA 0.022 nan 4.420 nan 0.000 0.266 222 P C -0.897 176.441 177.300 0.063 0.000 1.195 222 P CA 0.134 63.211 63.100 -0.039 0.000 0.768 222 P CB 0.523 32.237 31.700 0.024 0.000 0.838 223 N N 3.210 121.866 118.700 -0.074 0.000 2.518 223 N HA 0.253 4.994 4.740 0.001 0.000 0.254 223 N C -0.256 175.233 175.510 -0.036 0.000 0.979 223 N CA -0.377 52.654 53.050 -0.033 0.000 0.930 223 N CB 0.120 38.526 38.487 -0.135 0.000 1.152 223 N HN 0.313 nan 8.380 nan 0.000 0.505 224 R N 0.283 120.782 120.500 -0.002 0.000 3.797 224 R HA -0.251 4.089 4.340 0.001 0.000 0.502 224 R C -0.923 175.375 176.300 -0.004 0.000 0.241 224 R CA 0.985 57.058 56.100 -0.045 0.000 1.568 224 R CB -0.847 29.345 30.300 -0.179 0.000 1.016 224 R HN 0.650 nan 8.270 nan 0.000 0.558 225 D N -0.074 120.315 120.400 -0.018 0.000 2.339 225 D HA 0.252 4.892 4.640 0.001 0.000 0.241 225 D C 0.069 176.439 176.300 0.118 0.000 1.183 225 D CA 0.170 54.188 54.000 0.031 0.000 0.859 225 D CB 1.106 41.902 40.800 -0.007 0.000 1.067 225 D HN 0.400 nan 8.370 nan 0.000 0.484 226 S N 1.530 117.321 115.700 0.152 0.000 2.501 226 S HA -0.100 4.371 4.470 0.001 0.000 0.220 226 S C 2.059 176.874 174.600 0.359 0.000 0.997 226 S CA 0.774 59.121 58.200 0.244 0.000 0.919 226 S CB -0.029 63.266 63.200 0.159 0.000 0.778 226 S HN 0.771 nan 8.310 nan 0.000 0.523 227 T N 1.352 116.037 114.554 0.217 0.000 2.737 227 T HA -0.081 4.269 4.350 0.001 0.000 0.269 227 T C -0.919 173.953 174.700 0.286 0.000 1.040 227 T CA 1.279 63.536 62.100 0.263 0.000 1.142 227 T CB -1.935 66.889 68.868 -0.073 0.000 0.861 227 T HN 0.271 nan 8.240 nan 0.000 0.456 228 P HA -0.012 nan 4.420 nan 0.000 0.225 228 P C 0.575 177.779 177.300 -0.161 0.000 1.148 228 P CA 0.742 63.817 63.100 -0.043 0.000 0.779 228 P CB -0.366 31.238 31.700 -0.159 0.000 0.780 229 Y N -0.247 120.013 120.300 -0.066 0.000 2.574 229 Y HA -0.087 4.463 4.550 0.001 0.000 0.294 229 Y C 2.314 178.155 175.900 -0.098 0.000 1.142 229 Y CA 0.971 58.933 58.100 -0.230 0.000 1.314 229 Y CB -0.623 37.610 38.460 -0.377 0.000 0.991 229 Y HN -0.055 nan 8.280 nan 0.000 0.555 230 K N 0.444 120.908 120.400 0.106 0.000 2.057 230 K HA -0.208 4.113 4.320 0.001 0.000 0.207 230 K C 1.355 177.964 176.600 0.015 0.000 1.049 230 K CA 1.893 58.204 56.287 0.040 0.000 0.931 230 K CB 0.176 32.652 32.500 -0.039 0.000 0.714 230 K HN 0.199 nan 8.250 nan 0.000 0.440 231 E N -0.378 119.812 120.200 -0.015 0.000 2.166 231 E HA 0.038 4.389 4.350 0.001 0.000 0.192 231 E C 1.865 178.431 176.600 -0.058 0.000 0.967 231 E CA 0.481 56.862 56.400 -0.032 0.000 0.840 231 E CB 0.037 29.710 29.700 -0.044 0.000 0.795 231 E HN 0.143 nan 8.360 nan 0.000 0.470 232 R N -0.414 119.990 120.500 -0.160 0.000 2.081 232 R HA -0.105 4.235 4.340 0.001 0.000 0.235 232 R C 0.913 177.223 176.300 0.016 0.000 1.131 232 R CA 1.164 57.131 56.100 -0.222 0.000 0.960 232 R CB -0.008 29.911 30.300 -0.635 0.000 0.856 232 R HN 0.220 nan 8.270 nan 0.000 0.436 233 Y N 0.390 120.662 120.300 -0.045 0.000 2.457 233 Y HA 0.180 4.731 4.550 0.001 0.000 0.263 233 Y C 0.145 176.032 175.900 -0.021 0.000 1.164 233 Y CA -0.286 57.784 58.100 -0.051 0.000 1.274 233 Y CB -0.016 38.371 38.460 -0.122 0.000 1.097 233 Y HN 0.104 nan 8.280 nan 0.000 0.523 234 Q N 0.595 120.481 119.800 0.143 0.000 2.460 234 Q HA -0.194 4.146 4.340 0.001 0.000 0.311 234 Q C -0.288 175.825 176.000 0.187 0.000 1.396 234 Q CA 0.776 56.649 55.803 0.117 0.000 0.838 234 Q CB -2.084 26.718 28.738 0.107 0.000 1.140 234 Q HN 0.642 nan 8.270 nan 0.000 0.415 235 I N -3.644 117.015 120.570 0.148 0.000 2.905 235 I HA 0.291 4.462 4.170 0.001 0.000 0.297 235 I C -1.827 174.328 176.117 0.063 0.000 1.358 235 I CA -2.277 59.122 61.300 0.164 0.000 0.975 235 I CB 0.681 38.777 38.000 0.160 0.000 1.857 235 I HN -0.135 nan 8.210 nan 0.000 0.612 236 P HA -0.177 nan 4.420 nan 0.000 0.223 236 P C 1.093 178.371 177.300 -0.036 0.000 1.151 236 P CA 1.320 64.399 63.100 -0.035 0.000 0.787 236 P CB 0.212 31.892 31.700 -0.033 0.000 0.788 237 E N 0.349 120.555 120.200 0.010 0.000 2.481 237 E HA 0.040 4.391 4.350 0.001 0.000 0.195 237 E C 0.573 177.196 176.600 0.039 0.000 1.047 237 E CA -0.042 56.372 56.400 0.024 0.000 0.867 237 E CB -0.539 29.191 29.700 0.049 0.000 0.858 237 E HN 0.046 nan 8.360 nan 0.000 0.513 238 A N 1.724 124.567 122.820 0.038 0.000 2.409 238 A HA 0.119 4.439 4.320 0.001 0.000 0.267 238 A C 0.314 177.903 177.584 0.009 0.000 1.127 238 A CA -0.329 51.746 52.037 0.064 0.000 0.795 238 A CB 0.412 19.483 19.000 0.117 0.000 1.061 238 A HN 0.000 nan 8.150 nan 0.000 0.502 239 D N 0.983 121.424 120.400 0.068 0.000 2.240 239 D HA 0.002 4.643 4.640 0.001 0.000 0.206 239 D C -0.213 176.184 176.300 0.162 0.000 0.963 239 D CA 1.051 55.102 54.000 0.086 0.000 0.863 239 D CB 0.194 41.053 40.800 0.097 0.000 0.973 239 D HN 0.559 nan 8.370 nan 0.000 0.501 240 N N 0.639 119.449 118.700 0.183 0.000 2.354 240 N HA 0.411 5.152 4.740 0.001 0.000 0.287 240 N C -0.641 175.030 175.510 0.269 0.000 1.016 240 N CA -0.259 52.937 53.050 0.243 0.000 0.871 240 N CB 2.719 41.321 38.487 0.191 0.000 1.299 240 N HN -0.042 nan 8.380 nan 0.000 0.482 241 I N 1.821 122.601 120.570 0.349 0.000 2.529 241 I HA 0.349 4.519 4.170 0.001 0.000 0.284 241 I C -1.037 175.257 176.117 0.294 0.000 1.088 241 I CA -0.776 60.746 61.300 0.370 0.000 1.062 241 I CB 2.047 40.305 38.000 0.430 0.000 1.218 241 I HN 0.005 nan 8.210 nan 0.000 0.442 242 V N 5.796 125.763 119.914 0.088 0.000 2.733 242 V HA 0.489 4.609 4.120 0.001 0.000 0.306 242 V C -0.424 175.436 176.094 -0.390 0.000 1.084 242 V CA -0.709 61.513 62.300 -0.131 0.000 0.905 242 V CB 2.563 34.216 31.823 -0.283 0.000 1.010 242 V HN 0.640 nan 8.190 nan 0.000 0.424 243 R N 2.322 122.588 120.500 -0.391 0.000 2.343 243 R HA 0.747 5.087 4.340 0.001 0.000 0.320 243 R C 0.147 176.051 176.300 -0.660 0.000 0.956 243 R CA -0.338 55.451 56.100 -0.519 0.000 0.836 243 R CB 2.144 32.225 30.300 -0.365 0.000 1.151 243 R HN 0.933 nan 8.270 nan 0.000 0.450 244 G N 0.697 108.848 108.800 -1.082 0.000 2.816 244 G HA2 0.501 4.461 3.960 0.001 0.000 0.288 244 G HA3 0.501 4.461 3.960 0.001 0.000 0.288 244 G C -0.993 173.530 174.900 -0.629 0.000 1.334 244 G CA -0.336 44.203 45.100 -0.935 0.000 0.978 244 G HN 0.335 nan 8.290 nan 0.000 0.493 245 T N 0.467 114.704 114.554 -0.529 0.000 2.856 245 T HA 0.577 4.928 4.350 0.001 0.000 0.283 245 T C -0.317 174.007 174.700 -0.627 0.000 1.008 245 T CA -0.202 61.555 62.100 -0.572 0.000 0.997 245 T CB 1.294 69.776 68.868 -0.643 0.000 0.992 245 T HN 0.300 nan 8.240 nan 0.000 0.454 246 L N 3.296 124.200 121.223 -0.532 0.000 2.317 246 L HA 0.714 5.054 4.340 0.001 0.000 0.281 246 L C 0.361 176.969 176.870 -0.438 0.000 1.024 246 L CA -0.993 53.536 54.840 -0.518 0.000 0.810 246 L CB 1.107 42.711 42.059 -0.758 0.000 1.240 246 L HN 0.340 nan 8.230 nan 0.000 0.427 247 R N 1.272 121.606 120.500 -0.276 0.000 2.885 247 R HA 0.497 4.838 4.340 0.001 0.000 0.260 247 R C -1.330 174.967 176.300 -0.005 0.000 1.107 247 R CA -0.921 55.014 56.100 -0.274 0.000 0.978 247 R CB 1.699 31.847 30.300 -0.253 0.000 1.227 247 R HN 0.393 nan 8.270 nan 0.000 0.473 248 Y N 1.278 121.635 120.300 0.096 0.000 2.376 248 Y HA 0.134 4.685 4.550 0.001 0.000 0.325 248 Y C 0.959 176.962 175.900 0.172 0.000 1.199 248 Y CA -0.898 57.288 58.100 0.144 0.000 1.206 248 Y CB 1.251 39.770 38.460 0.097 0.000 1.229 248 Y HN 0.401 nan 8.280 nan 0.000 0.480 249 Q N 1.116 121.112 119.800 0.326 0.000 2.368 249 Q HA 0.104 4.444 4.340 0.001 0.000 0.331 249 Q C 0.832 176.968 176.000 0.227 0.000 1.086 249 Q CA 0.926 56.864 55.803 0.225 0.000 1.031 249 Q CB 0.095 28.917 28.738 0.141 0.000 1.125 249 Q HN 1.009 nan 8.270 nan 0.000 0.389 250 G N 2.694 111.625 108.800 0.217 0.000 2.268 250 G HA2 -0.397 3.563 3.960 0.001 0.000 0.240 250 G HA3 -0.397 3.563 3.960 0.001 0.000 0.240 250 G C 0.177 175.230 174.900 0.255 0.000 1.010 250 G CA 0.266 45.490 45.100 0.207 0.000 0.618 250 G HN 0.739 nan 8.290 nan 0.000 0.516 251 F N 3.361 123.395 119.950 0.141 0.000 2.051 251 F HA 0.030 4.557 4.527 0.001 0.000 0.296 251 F C 0.694 176.559 175.800 0.108 0.000 1.122 251 F CA 2.788 60.848 58.000 0.100 0.000 1.201 251 F CB -0.679 38.372 39.000 0.085 0.000 0.978 251 F HN 0.240 nan 8.300 nan 0.000 0.472 252 P HA -0.214 nan 4.420 nan 0.000 0.216 252 P C 1.102 178.382 177.300 -0.032 0.000 1.150 252 P CA 1.863 65.010 63.100 0.079 0.000 0.837 252 P CB -0.183 31.640 31.700 0.205 0.000 0.786 253 Q N -1.126 118.693 119.800 0.031 0.000 2.124 253 Q HA -0.095 4.245 4.340 0.001 0.000 0.202 253 Q C 2.119 178.094 176.000 -0.040 0.000 0.977 253 Q CA 1.228 57.024 55.803 -0.012 0.000 0.850 253 Q CB -1.056 27.702 28.738 0.032 0.000 0.901 253 Q HN 0.268 nan 8.270 nan 0.000 0.429 254 F N 0.166 120.016 119.950 -0.167 0.000 2.113 254 F HA -0.201 4.327 4.527 0.001 0.000 0.297 254 F C 1.578 177.215 175.800 -0.272 0.000 1.103 254 F CA 0.689 58.572 58.000 -0.194 0.000 1.248 254 F CB 0.143 39.014 39.000 -0.215 0.000 0.999 254 F HN 0.033 nan 8.300 nan 0.000 0.475 255 I N 0.739 121.261 120.570 -0.079 0.000 2.226 255 I HA -0.265 3.906 4.170 0.001 0.000 0.245 255 I C 2.265 178.315 176.117 -0.112 0.000 1.100 255 I CA 1.313 62.504 61.300 -0.182 0.000 1.374 255 I CB -1.412 36.336 38.000 -0.419 0.000 1.057 255 I HN 0.142 nan 8.210 nan 0.000 0.413 256 K N 1.533 121.855 120.400 -0.130 0.000 2.044 256 K HA -0.161 4.160 4.320 0.001 0.000 0.210 256 K C 2.000 178.520 176.600 -0.133 0.000 1.049 256 K CA 1.645 57.855 56.287 -0.128 0.000 0.927 256 K CB -0.589 31.826 32.500 -0.142 0.000 0.713 256 K HN 0.128 nan 8.250 nan 0.000 0.443 257 V N 0.672 120.477 119.914 -0.182 0.000 2.287 257 V HA -0.245 3.876 4.120 0.001 0.000 0.248 257 V C 2.255 178.320 176.094 -0.047 0.000 1.053 257 V CA 1.687 63.872 62.300 -0.191 0.000 1.027 257 V CB -0.531 31.131 31.823 -0.269 0.000 0.646 257 V HN 0.214 nan 8.190 nan 0.000 0.447 258 L N -0.318 120.898 121.223 -0.011 0.000 2.042 258 L HA -0.151 4.190 4.340 0.001 0.000 0.210 258 L C 2.398 179.350 176.870 0.136 0.000 1.076 258 L CA 1.623 56.521 54.840 0.097 0.000 0.749 258 L CB -1.054 41.045 42.059 0.067 0.000 0.893 258 L HN 0.151 nan 8.230 nan 0.000 0.432 259 V N -0.468 119.474 119.914 0.046 0.000 2.295 259 V HA -0.277 3.843 4.120 0.001 0.000 0.246 259 V C 2.175 178.289 176.094 0.032 0.000 1.049 259 V CA 1.807 64.128 62.300 0.035 0.000 1.024 259 V CB -0.600 31.215 31.823 -0.014 0.000 0.648 259 V HN 0.391 nan 8.190 nan 0.000 0.447 260 D N 0.516 120.917 120.400 0.002 0.000 2.149 260 D HA -0.123 4.517 4.640 0.001 0.000 0.198 260 D C 1.780 178.099 176.300 0.032 0.000 0.990 260 D CA 1.713 55.711 54.000 -0.004 0.000 0.839 260 D CB -0.227 40.544 40.800 -0.048 0.000 0.948 260 D HN 0.662 nan 8.370 nan 0.000 0.460 261 I N -3.840 116.778 120.570 0.079 0.000 3.812 261 I HA 0.338 4.509 4.170 0.001 0.000 0.320 261 I C 1.115 177.276 176.117 0.073 0.000 1.276 261 I CA 0.380 61.744 61.300 0.107 0.000 1.164 261 I CB -0.029 38.089 38.000 0.196 0.000 1.009 261 I HN -0.004 nan 8.210 nan 0.000 0.431 262 G N 1.216 110.055 108.800 0.064 0.000 2.141 262 G HA2 -0.313 3.647 3.960 0.001 0.000 0.242 262 G HA3 -0.313 3.647 3.960 0.001 0.000 0.242 262 G C 0.313 175.206 174.900 -0.012 0.000 0.982 262 G CA 0.232 45.337 45.100 0.009 0.000 0.662 262 G HN 0.488 nan 8.290 nan 0.000 0.527 263 F N 0.039 120.030 119.950 0.069 0.000 2.661 263 F HA 0.353 4.881 4.527 0.001 0.000 0.298 263 F C 2.132 177.971 175.800 0.066 0.000 1.137 263 F CA 0.856 58.908 58.000 0.087 0.000 1.454 263 F CB 0.257 39.307 39.000 0.085 0.000 1.103 263 F HN 0.223 nan 8.300 nan 0.000 0.577 264 L N -0.826 120.510 121.223 0.189 0.000 2.872 264 L HA 0.185 4.525 4.340 0.001 0.000 0.245 264 L C 0.680 177.591 176.870 0.068 0.000 1.211 264 L CA -0.145 54.766 54.840 0.119 0.000 1.013 264 L CB -0.128 41.981 42.059 0.083 0.000 1.326 264 L HN -0.108 nan 8.230 nan 0.000 0.525 265 S N 0.537 116.268 115.700 0.052 0.000 2.513 265 S HA 0.140 4.610 4.470 0.001 0.000 0.276 265 S C 0.463 175.067 174.600 0.008 0.000 1.254 265 S CA -0.626 57.585 58.200 0.019 0.000 1.053 265 S CB 0.887 64.087 63.200 0.001 0.000 0.958 265 S HN 0.427 nan 8.310 nan 0.000 0.491 266 D N 2.430 122.828 120.400 -0.003 0.000 2.525 266 D HA 0.113 4.754 4.640 0.001 0.000 0.229 266 D C 0.243 176.522 176.300 -0.035 0.000 1.202 266 D CA -0.326 53.663 54.000 -0.017 0.000 0.828 266 D CB -0.082 40.708 40.800 -0.016 0.000 1.008 266 D HN 0.666 nan 8.370 nan 0.000 0.493 267 E N 1.377 121.555 120.200 -0.037 0.000 2.290 267 E HA 0.009 4.359 4.350 0.001 0.000 0.277 267 E C -0.336 176.217 176.600 -0.079 0.000 1.035 267 E CA -0.510 55.862 56.400 -0.046 0.000 0.873 267 E CB 0.607 30.288 29.700 -0.032 0.000 1.029 267 E HN 0.028 nan 8.360 nan 0.000 0.419 268 E N 3.824 123.976 120.200 -0.080 0.000 2.417 268 E HA 0.009 4.360 4.350 0.001 0.000 0.261 268 E C -0.521 175.992 176.600 -0.145 0.000 1.000 268 E CA 0.353 56.685 56.400 -0.112 0.000 0.919 268 E CB 0.796 30.446 29.700 -0.084 0.000 0.955 268 E HN 0.461 nan 8.360 nan 0.000 0.455 269 Q N 3.555 123.200 119.800 -0.258 0.000 2.330 269 Q HA 0.245 4.585 4.340 0.001 0.000 0.269 269 Q C -1.871 173.897 176.000 -0.387 0.000 1.022 269 Q CA -1.967 53.612 55.803 -0.373 0.000 0.796 269 Q CB 1.693 29.948 28.738 -0.804 0.000 1.271 269 Q HN 0.126 nan 8.270 nan 0.000 0.450 270 P HA -0.183 nan 4.420 nan 0.000 0.216 270 P C 1.095 178.345 177.300 -0.083 0.000 1.153 270 P CA 1.389 64.437 63.100 -0.087 0.000 0.858 270 P CB -0.080 31.628 31.700 0.012 0.000 0.789 271 F N -1.769 118.157 119.950 -0.040 0.000 2.546 271 F HA 0.011 4.538 4.527 0.001 0.000 0.298 271 F C 1.318 177.078 175.800 -0.066 0.000 1.120 271 F CA 0.805 58.776 58.000 -0.048 0.000 1.456 271 F CB -1.518 37.457 39.000 -0.043 0.000 1.088 271 F HN -0.186 nan 8.300 nan 0.000 0.572 272 L N 0.794 121.671 121.223 -0.576 0.000 2.653 272 L HA 0.172 4.512 4.340 0.001 0.000 0.232 272 L C 1.114 177.850 176.870 -0.223 0.000 1.169 272 L CA 0.238 54.833 54.840 -0.408 0.000 0.951 272 L CB -0.389 41.338 42.059 -0.553 0.000 1.181 272 L HN 0.202 nan 8.230 nan 0.000 0.460 273 K N -0.256 120.052 120.400 -0.155 0.000 2.374 273 K HA 0.174 4.494 4.320 0.001 0.000 0.202 273 K C 0.269 176.826 176.600 -0.071 0.000 1.040 273 K CA -0.030 56.195 56.287 -0.104 0.000 1.085 273 K CB 0.964 33.412 32.500 -0.086 0.000 0.873 273 K HN 0.154 nan 8.250 nan 0.000 0.539 274 E N 0.914 121.078 120.200 -0.060 0.000 2.212 274 E HA 0.400 4.750 4.350 0.001 0.000 0.268 274 E C -1.034 175.530 176.600 -0.060 0.000 0.902 274 E CA -0.604 55.772 56.400 -0.040 0.000 0.779 274 E CB 1.520 31.215 29.700 -0.007 0.000 1.172 274 E HN 0.152 nan 8.360 nan 0.000 0.409 275 A N 6.238 129.023 122.820 -0.060 0.000 3.048 275 A HA 0.213 4.533 4.320 0.001 0.000 0.264 275 A C 0.466 178.007 177.584 -0.071 0.000 1.796 275 A CA -0.283 51.706 52.037 -0.081 0.000 1.445 275 A CB -1.369 17.594 19.000 -0.062 0.000 1.074 275 A HN 0.543 nan 8.150 nan 0.000 0.621 276 I N -2.354 118.170 120.570 -0.076 0.000 2.834 276 I HA 0.516 4.687 4.170 0.001 0.000 0.305 276 I C -2.665 173.409 176.117 -0.073 0.000 1.008 276 I CA -2.832 58.440 61.300 -0.046 0.000 1.273 276 I CB 0.569 38.565 38.000 -0.008 0.000 1.432 276 I HN 0.042 nan 8.210 nan 0.000 0.557 277 P HA 0.013 nan 4.420 nan 0.000 0.268 277 P C -0.265 177.084 177.300 0.081 0.000 1.205 277 P CA 0.177 63.300 63.100 0.038 0.000 0.771 277 P CB 0.361 32.105 31.700 0.073 0.000 0.858 278 W N 2.476 123.825 121.300 0.082 0.000 2.325 278 W HA -0.228 4.432 4.660 0.001 0.000 0.299 278 W C 2.084 178.691 176.519 0.147 0.000 1.215 278 W CA 1.170 58.583 57.345 0.113 0.000 1.244 278 W CB -0.335 29.176 29.460 0.085 0.000 1.140 278 W HN 0.425 nan 8.180 nan 0.000 0.523 279 K N 0.077 120.711 120.400 0.389 0.000 2.034 279 K HA -0.273 4.048 4.320 0.001 0.000 0.214 279 K C 1.649 178.384 176.600 0.225 0.000 1.051 279 K CA 2.204 58.666 56.287 0.292 0.000 0.931 279 K CB -0.508 32.102 32.500 0.185 0.000 0.715 279 K HN 0.309 nan 8.250 nan 0.000 0.446 280 E N 0.284 120.573 120.200 0.149 0.000 2.072 280 E HA -0.164 4.186 4.350 0.001 0.000 0.191 280 E C 2.140 178.773 176.600 0.055 0.000 0.985 280 E CA 0.919 57.357 56.400 0.063 0.000 0.801 280 E CB -0.138 29.575 29.700 0.023 0.000 0.750 280 E HN 0.350 nan 8.360 nan 0.000 0.452 281 A N 1.197 124.099 122.820 0.138 0.000 1.865 281 A HA -0.201 4.119 4.320 0.001 0.000 0.217 281 A C 2.435 180.183 177.584 0.275 0.000 1.191 281 A CA 2.076 54.235 52.037 0.203 0.000 0.623 281 A CB -1.055 17.983 19.000 0.062 0.000 0.826 281 A HN 0.181 nan 8.150 nan 0.000 0.444 282 T N -0.421 114.405 114.554 0.453 0.000 2.746 282 T HA -0.206 4.144 4.350 0.001 0.000 0.267 282 T C 2.078 176.905 174.700 0.212 0.000 1.039 282 T CA 1.581 63.958 62.100 0.462 0.000 1.142 282 T CB -0.291 68.961 68.868 0.641 0.000 0.866 282 T HN 0.621 nan 8.240 nan 0.000 0.444 283 Q N 0.610 120.495 119.800 0.142 0.000 2.077 283 Q HA -0.211 4.130 4.340 0.001 0.000 0.206 283 Q C 2.156 178.118 176.000 -0.064 0.000 0.989 283 Q CA 1.385 57.208 55.803 0.034 0.000 0.853 283 Q CB 0.010 28.748 28.738 -0.001 0.000 0.907 283 Q HN 0.277 nan 8.270 nan 0.000 0.418 284 K N 0.326 120.612 120.400 -0.191 0.000 2.057 284 K HA -0.093 4.227 4.320 0.001 0.000 0.206 284 K C 2.147 178.638 176.600 -0.182 0.000 1.050 284 K CA 1.040 57.090 56.287 -0.395 0.000 0.935 284 K CB -0.371 31.409 32.500 -1.201 0.000 0.715 284 K HN 0.371 nan 8.250 nan 0.000 0.439 285 I N 0.747 121.283 120.570 -0.056 0.000 2.142 285 I HA -0.229 3.942 4.170 0.001 0.000 0.240 285 I C 2.145 178.204 176.117 -0.096 0.000 1.078 285 I CA 1.047 62.308 61.300 -0.065 0.000 1.343 285 I CB -0.249 37.543 38.000 -0.347 0.000 1.046 285 I HN -0.171 nan 8.210 nan 0.000 0.405 286 V N 0.059 119.941 119.914 -0.054 0.000 3.306 286 V HA -0.073 4.047 4.120 0.001 0.000 0.264 286 V C 0.810 176.909 176.094 0.008 0.000 1.149 286 V CA 0.597 62.907 62.300 0.017 0.000 1.143 286 V CB -0.913 30.980 31.823 0.116 0.000 0.767 286 V HN 0.473 nan 8.190 nan 0.000 0.476 287 K N -0.504 119.883 120.400 -0.021 0.000 3.181 287 K HA -0.166 4.154 4.320 0.001 0.000 0.269 287 K C 0.257 176.845 176.600 -0.020 0.000 1.097 287 K CA 0.334 56.602 56.287 -0.031 0.000 0.783 287 K CB -1.628 30.860 32.500 -0.020 0.000 1.267 287 K HN 0.542 nan 8.250 nan 0.000 0.484 288 A N 0.676 123.486 122.820 -0.016 0.000 2.286 288 A HA 0.441 4.762 4.320 0.001 0.000 0.286 288 A C 1.314 178.882 177.584 -0.027 0.000 1.097 288 A CA 0.171 52.200 52.037 -0.013 0.000 0.821 288 A CB 0.635 19.634 19.000 -0.003 0.000 1.076 288 A HN 0.485 nan 8.150 nan 0.000 0.490 289 S N -0.210 115.475 115.700 -0.025 0.000 2.562 289 S HA 0.229 4.700 4.470 0.001 0.000 0.221 289 S C 0.658 175.241 174.600 -0.028 0.000 0.975 289 S CA 0.668 58.852 58.200 -0.028 0.000 0.918 289 S CB -0.368 62.818 63.200 -0.023 0.000 0.772 289 S HN 1.421 nan 8.310 nan 0.000 0.531 290 S N -1.090 114.594 115.700 -0.027 0.000 2.588 290 S HA 0.686 5.157 4.470 0.001 0.000 0.269 290 S C -0.030 174.561 174.600 -0.014 0.000 1.157 290 S CA -0.149 58.037 58.200 -0.023 0.000 0.824 290 S CB 0.986 64.171 63.200 -0.024 0.000 1.126 290 S HN 0.434 nan 8.310 nan 0.000 0.464 291 A N 1.490 124.309 122.820 -0.003 0.000 2.251 291 A HA 0.440 4.760 4.320 0.001 0.000 0.209 291 A C 1.046 178.639 177.584 0.015 0.000 1.187 291 A CA 0.425 52.477 52.037 0.024 0.000 0.823 291 A CB -0.663 18.360 19.000 0.037 0.000 0.846 291 A HN 0.962 nan 8.150 nan 0.000 0.486 292 S N -0.214 115.476 115.700 -0.015 0.000 2.572 292 S HA 0.036 4.506 4.470 0.001 0.000 0.279 292 S C 1.121 175.666 174.600 -0.093 0.000 1.341 292 S CA 0.307 58.485 58.200 -0.037 0.000 1.043 292 S CB 0.813 63.989 63.200 -0.040 0.000 0.887 292 S HN 0.587 nan 8.310 nan 0.000 0.516 293 E N 2.494 122.622 120.200 -0.120 0.000 2.077 293 E HA -0.233 4.118 4.350 0.001 0.000 0.193 293 E C 1.965 178.392 176.600 -0.288 0.000 0.989 293 E CA 1.444 57.678 56.400 -0.277 0.000 0.800 293 E CB -0.243 29.337 29.700 -0.200 0.000 0.746 293 E HN 0.879 nan 8.360 nan 0.000 0.452 294 Q N 0.206 119.907 119.800 -0.165 0.000 2.050 294 Q HA -0.211 4.129 4.340 0.001 0.000 0.202 294 Q C 1.432 177.357 176.000 -0.124 0.000 0.980 294 Q CA 2.027 57.750 55.803 -0.133 0.000 0.840 294 Q CB 0.027 28.715 28.738 -0.083 0.000 0.898 294 Q HN 0.294 nan 8.270 nan 0.000 0.424 295 D N 0.487 120.825 120.400 -0.103 0.000 2.117 295 D HA -0.123 4.518 4.640 0.001 0.000 0.198 295 D C 1.988 178.236 176.300 -0.087 0.000 0.982 295 D CA 1.084 55.038 54.000 -0.077 0.000 0.828 295 D CB -0.221 40.547 40.800 -0.054 0.000 0.967 295 D HN 0.363 nan 8.370 nan 0.000 0.464 296 I N 0.608 121.102 120.570 -0.128 0.000 2.127 296 I HA -0.244 3.926 4.170 0.001 0.000 0.241 296 I C 2.442 178.477 176.117 -0.136 0.000 1.075 296 I CA 0.765 61.993 61.300 -0.120 0.000 1.334 296 I CB -0.249 37.636 38.000 -0.190 0.000 1.040 296 I HN -0.108 nan 8.210 nan 0.000 0.405 297 V N -0.043 119.715 119.914 -0.261 0.000 2.332 297 V HA -0.317 3.803 4.120 0.001 0.000 0.248 297 V C 2.612 178.658 176.094 -0.080 0.000 1.055 297 V CA 2.216 64.407 62.300 -0.183 0.000 1.038 297 V CB -0.599 31.082 31.823 -0.238 0.000 0.651 297 V HN 0.455 nan 8.190 nan 0.000 0.450 298 S N -0.489 115.162 115.700 -0.081 0.000 2.370 298 S HA -0.236 4.235 4.470 0.001 0.000 0.226 298 S C 2.092 176.685 174.600 -0.012 0.000 1.033 298 S CA 2.419 60.591 58.200 -0.046 0.000 1.011 298 S CB -0.376 62.795 63.200 -0.047 0.000 0.852 298 S HN 0.719 nan 8.310 nan 0.000 0.457 299 T N 2.325 116.875 114.554 -0.007 0.000 2.777 299 T HA 0.043 4.394 4.350 0.001 0.000 0.266 299 T C 1.744 176.476 174.700 0.054 0.000 1.040 299 T CA 1.440 63.551 62.100 0.019 0.000 1.141 299 T CB -0.352 68.526 68.868 0.018 0.000 0.868 299 T HN 0.386 nan 8.240 nan 0.000 0.444 300 I N 0.916 121.531 120.570 0.074 0.000 2.142 300 I HA -0.165 4.005 4.170 0.001 0.000 0.240 300 I C 2.472 178.696 176.117 0.178 0.000 1.078 300 I CA 1.058 62.440 61.300 0.137 0.000 1.343 300 I CB -0.486 37.623 38.000 0.181 0.000 1.046 300 I HN 0.081 nan 8.210 nan 0.000 0.405 301 V N 0.894 120.897 119.914 0.148 0.000 2.469 301 V HA -0.262 3.858 4.120 0.001 0.000 0.251 301 V C 2.553 178.747 176.094 0.167 0.000 1.064 301 V CA 2.182 64.595 62.300 0.189 0.000 1.066 301 V CB -0.820 31.000 31.823 -0.005 0.000 0.667 301 V HN 0.621 nan 8.190 nan 0.000 0.461 302 S N -0.320 115.434 115.700 0.091 0.000 2.481 302 S HA -0.088 4.382 4.470 0.001 0.000 0.231 302 S C 1.355 175.995 174.600 0.066 0.000 0.996 302 S CA 1.489 59.728 58.200 0.065 0.000 0.942 302 S CB -0.545 62.676 63.200 0.035 0.000 0.768 302 S HN 0.767 nan 8.310 nan 0.000 0.520 303 N N 0.415 119.162 118.700 0.079 0.000 2.171 303 N HA 0.460 5.201 4.740 0.001 0.000 0.212 303 N C -0.006 175.523 175.510 0.032 0.000 1.184 303 N CA 0.188 53.269 53.050 0.051 0.000 0.888 303 N CB 0.966 39.481 38.487 0.046 0.000 1.038 303 N HN 0.447 nan 8.380 nan 0.000 0.517 304 A N 0.628 123.482 122.820 0.056 0.000 2.350 304 A HA 0.664 4.985 4.320 0.001 0.000 0.318 304 A C -0.072 177.403 177.584 -0.181 0.000 1.132 304 A CA -0.492 51.482 52.037 -0.106 0.000 0.811 304 A CB 0.814 19.700 19.000 -0.191 0.000 1.313 304 A HN 0.087 nan 8.150 nan 0.000 0.454 305 T N -1.398 112.892 114.554 -0.440 0.000 2.855 305 T HA 0.769 5.119 4.350 0.001 0.000 0.281 305 T C -0.940 173.356 174.700 -0.673 0.000 1.007 305 T CA -0.327 61.581 62.100 -0.320 0.000 1.009 305 T CB 0.526 69.291 68.868 -0.172 0.000 0.983 305 T HN 0.359 nan 8.240 nan 0.000 0.455 306 F N 0.387 120.330 119.950 -0.013 0.000 2.569 306 F HA 0.437 4.964 4.527 0.001 0.000 0.312 306 F C 1.236 177.034 175.800 -0.004 0.000 1.109 306 F CA -1.154 56.837 58.000 -0.015 0.000 0.919 306 F CB 2.131 41.117 39.000 -0.023 0.000 1.211 306 F HN 0.658 nan 8.300 nan 0.000 0.446 307 E N 0.845 121.136 120.200 0.151 0.000 2.265 307 E HA -0.030 4.320 4.350 0.001 0.000 0.196 307 E C 0.162 176.820 176.600 0.096 0.000 0.996 307 E CA 1.084 57.542 56.400 0.097 0.000 0.832 307 E CB 0.172 29.918 29.700 0.075 0.000 0.756 307 E HN 0.571 nan 8.360 nan 0.000 0.491 308 S N -2.228 113.544 115.700 0.119 0.000 2.627 308 S HA 0.071 4.541 4.470 0.001 0.000 0.268 308 S C 0.736 175.360 174.600 0.040 0.000 1.130 308 S CA -0.281 57.960 58.200 0.068 0.000 0.819 308 S CB 1.000 64.228 63.200 0.046 0.000 1.100 308 S HN 0.031 nan 8.310 nan 0.000 0.465 309 T N -0.999 113.551 114.554 -0.006 0.000 2.915 309 T HA -0.040 4.310 4.350 0.001 0.000 0.269 309 T C 1.201 175.865 174.700 -0.060 0.000 1.071 309 T CA 1.454 63.517 62.100 -0.062 0.000 1.132 309 T CB -0.577 68.258 68.868 -0.054 0.000 0.878 309 T HN 0.594 nan 8.240 nan 0.000 0.479 310 E N 1.403 121.592 120.200 -0.018 0.000 2.047 310 E HA -0.080 4.271 4.350 0.001 0.000 0.191 310 E C 2.370 178.972 176.600 0.004 0.000 0.987 310 E CA 0.882 57.277 56.400 -0.009 0.000 0.799 310 E CB -0.351 29.353 29.700 0.007 0.000 0.752 310 E HN 0.528 nan 8.360 nan 0.000 0.449 311 E N 1.165 121.390 120.200 0.041 0.000 2.058 311 E HA -0.211 4.139 4.350 0.001 0.000 0.194 311 E C 2.103 178.761 176.600 0.096 0.000 0.997 311 E CA 0.941 57.399 56.400 0.098 0.000 0.801 311 E CB -0.214 29.586 29.700 0.166 0.000 0.746 311 E HN 0.367 nan 8.360 nan 0.000 0.450 312 Q N 0.764 120.547 119.800 -0.028 0.000 2.061 312 Q HA -0.213 4.128 4.340 0.001 0.000 0.204 312 Q C 2.243 178.081 176.000 -0.269 0.000 0.984 312 Q CA 1.960 57.487 55.803 -0.459 0.000 0.846 312 Q CB -0.048 28.185 28.738 -0.843 0.000 0.902 312 Q HN 0.066 nan 8.270 nan 0.000 0.421 313 K N 0.210 120.515 120.400 -0.158 0.000 2.057 313 K HA -0.211 4.110 4.320 0.001 0.000 0.207 313 K C 2.279 178.853 176.600 -0.042 0.000 1.049 313 K CA 1.319 57.550 56.287 -0.094 0.000 0.931 313 K CB -0.174 32.288 32.500 -0.064 0.000 0.714 313 K HN 0.103 nan 8.250 nan 0.000 0.440 314 R N 0.795 121.285 120.500 -0.017 0.000 2.070 314 R HA -0.113 4.228 4.340 0.001 0.000 0.233 314 R C 2.276 178.580 176.300 0.007 0.000 1.137 314 R CA 1.785 57.894 56.100 0.013 0.000 0.945 314 R CB -0.328 29.996 30.300 0.039 0.000 0.845 314 R HN 0.242 nan 8.270 nan 0.000 0.430 315 I N 0.562 121.115 120.570 -0.027 0.000 2.226 315 I HA -0.247 3.923 4.170 0.001 0.000 0.245 315 I C 2.345 178.337 176.117 -0.208 0.000 1.100 315 I CA 0.984 62.152 61.300 -0.220 0.000 1.374 315 I CB -0.201 37.703 38.000 -0.160 0.000 1.057 315 I HN 0.054 nan 8.210 nan 0.000 0.413 316 V N 1.180 121.061 119.914 -0.055 0.000 2.392 316 V HA -0.300 3.820 4.120 0.001 0.000 0.249 316 V C 2.701 178.850 176.094 0.092 0.000 1.059 316 V CA 2.021 64.346 62.300 0.043 0.000 1.051 316 V CB -1.005 30.833 31.823 0.024 0.000 0.658 316 V HN 0.508 nan 8.190 nan 0.000 0.455 317 A N 0.359 123.213 122.820 0.057 0.000 1.969 317 A HA -0.012 4.308 4.320 0.001 0.000 0.218 317 A C 2.387 180.049 177.584 0.129 0.000 1.169 317 A CA 1.679 53.771 52.037 0.092 0.000 0.635 317 A CB -0.979 18.057 19.000 0.059 0.000 0.810 317 A HN 0.521 nan 8.150 nan 0.000 0.445 318 G N -0.083 108.793 108.800 0.126 0.000 2.402 318 G HA2 -0.122 3.838 3.960 0.001 0.000 0.216 318 G HA3 -0.122 3.838 3.960 0.001 0.000 0.216 318 G C 1.533 176.630 174.900 0.328 0.000 1.162 318 G CA 0.947 46.245 45.100 0.331 0.000 0.777 318 G HN 0.423 nan 8.290 nan 0.000 0.539 319 L N 0.130 121.363 121.223 0.016 0.000 2.046 319 L HA -0.055 4.285 4.340 0.001 0.000 0.208 319 L C 2.797 179.378 176.870 -0.483 0.000 1.077 319 L CA 1.574 56.263 54.840 -0.252 0.000 0.747 319 L CB -0.326 41.496 42.059 -0.396 0.000 0.896 319 L HN 0.222 nan 8.230 nan 0.000 0.432 320 K N -0.373 119.850 120.400 -0.295 0.000 2.097 320 K HA -0.262 4.058 4.320 0.001 0.000 0.206 320 K C 2.116 178.665 176.600 -0.085 0.000 1.049 320 K CA 1.630 57.795 56.287 -0.203 0.000 0.933 320 K CB -0.314 32.282 32.500 0.161 0.000 0.717 320 K HN 0.298 nan 8.250 nan 0.000 0.442 321 W N 1.496 122.720 121.300 -0.125 0.000 2.342 321 W HA -0.167 4.493 4.660 0.001 0.000 0.297 321 W C 1.213 177.648 176.519 -0.139 0.000 1.213 321 W CA 1.284 58.577 57.345 -0.086 0.000 1.251 321 W CB -0.165 29.274 29.460 -0.034 0.000 1.136 321 W HN 0.016 nan 8.180 nan 0.000 0.526 322 L N 0.751 121.816 121.223 -0.264 0.000 2.362 322 L HA 0.038 4.379 4.340 0.001 0.000 0.219 322 L C 2.096 178.599 176.870 -0.611 0.000 1.134 322 L CA 1.206 55.720 54.840 -0.544 0.000 0.807 322 L CB -1.112 40.713 42.059 -0.391 0.000 0.927 322 L HN 0.373 nan 8.230 nan 0.000 0.447 323 G N 0.548 109.031 108.800 -0.529 0.000 2.141 323 G HA2 -0.294 3.666 3.960 0.001 0.000 0.242 323 G HA3 -0.294 3.666 3.960 0.001 0.000 0.242 323 G C 0.808 175.350 174.900 -0.596 0.000 0.982 323 G CA 0.348 45.184 45.100 -0.441 0.000 0.662 323 G HN 0.535 nan 8.290 nan 0.000 0.527 324 I N -2.943 117.086 120.570 -0.902 0.000 3.176 324 I HA 0.320 4.491 4.170 0.001 0.000 0.275 324 I C 1.747 177.805 176.117 -0.099 0.000 1.298 324 I CA 0.718 61.495 61.300 -0.872 0.000 1.445 324 I CB -0.345 37.054 38.000 -1.001 0.000 1.075 324 I HN 0.192 nan 8.210 nan 0.000 0.482 325 F N 1.324 121.253 119.950 -0.035 0.000 2.678 325 F HA 0.245 4.772 4.527 0.001 0.000 0.305 325 F C 1.664 177.510 175.800 0.078 0.000 1.090 325 F CA -0.696 57.335 58.000 0.052 0.000 1.272 325 F CB 0.284 39.296 39.000 0.020 0.000 1.060 325 F HN 0.132 nan 8.300 nan 0.000 0.576 326 S N -0.600 115.232 115.700 0.220 0.000 2.686 326 S HA 0.135 4.605 4.470 0.001 0.000 0.270 326 S C 0.726 175.451 174.600 0.208 0.000 1.194 326 S CA -0.663 57.644 58.200 0.178 0.000 0.990 326 S CB 1.017 64.279 63.200 0.105 0.000 1.029 326 S HN 0.080 nan 8.310 nan 0.000 0.560 327 D N -0.237 120.252 120.400 0.149 0.000 2.348 327 D HA 0.049 4.690 4.640 0.001 0.000 0.211 327 D C 0.407 176.785 176.300 0.130 0.000 0.998 327 D CA 0.357 54.433 54.000 0.127 0.000 0.873 327 D CB -0.048 40.803 40.800 0.085 0.000 0.925 327 D HN 0.550 nan 8.370 nan 0.000 0.524 328 K N 2.144 122.638 120.400 0.157 0.000 2.491 328 K HA -0.042 4.278 4.320 0.001 0.000 0.279 328 K C 0.026 176.717 176.600 0.151 0.000 1.026 328 K CA 0.201 56.580 56.287 0.153 0.000 1.070 328 K CB 0.537 33.145 32.500 0.179 0.000 0.887 328 K HN -0.173 nan 8.250 nan 0.000 0.481 329 K N 4.776 125.205 120.400 0.048 0.000 2.382 329 K HA 0.089 4.410 4.320 0.001 0.000 0.275 329 K C 0.615 177.114 176.600 -0.168 0.000 1.009 329 K CA -0.298 55.956 56.287 -0.056 0.000 0.970 329 K CB 0.385 32.860 32.500 -0.042 0.000 0.934 329 K HN 0.549 nan 8.250 nan 0.000 0.479 330 I N -1.518 118.804 120.570 -0.413 0.000 2.945 330 I HA 0.123 4.294 4.170 0.001 0.000 0.292 330 I C -0.128 175.829 176.117 -0.266 0.000 1.093 330 I CA -0.357 60.580 61.300 -0.605 0.000 1.336 330 I CB 0.948 38.380 38.000 -0.946 0.000 1.435 330 I HN 0.291 nan 8.210 nan 0.000 0.593 331 T N 4.788 119.232 114.554 -0.183 0.000 2.891 331 T HA 0.334 4.684 4.350 0.001 0.000 0.315 331 T C -2.402 172.228 174.700 -0.116 0.000 1.054 331 T CA -0.958 61.086 62.100 -0.092 0.000 0.958 331 T CB 0.240 69.093 68.868 -0.025 0.000 1.008 331 T HN 0.485 nan 8.240 nan 0.000 0.521 332 P HA 0.135 nan 4.420 nan 0.000 0.257 332 P C 0.270 177.514 177.300 -0.094 0.000 1.189 332 P CA 0.093 63.119 63.100 -0.123 0.000 0.780 332 P CB 0.369 32.007 31.700 -0.104 0.000 0.772 333 R N 2.761 123.203 120.500 -0.098 0.000 2.629 333 R HA 0.266 4.607 4.340 0.001 0.000 0.408 333 R C 1.389 177.636 176.300 -0.090 0.000 1.057 333 R CA 0.297 56.353 56.100 -0.073 0.000 1.119 333 R CB 0.339 30.613 30.300 -0.043 0.000 1.403 333 R HN 0.736 nan 8.270 nan 0.000 0.576 334 G N 1.837 110.559 108.800 -0.130 0.000 2.609 334 G HA2 -0.417 3.544 3.960 0.001 0.000 0.235 334 G HA3 -0.417 3.544 3.960 0.001 0.000 0.235 334 G C 0.048 174.832 174.900 -0.194 0.000 1.177 334 G CA 0.839 45.845 45.100 -0.157 0.000 0.707 334 G HN 0.550 nan 8.290 nan 0.000 0.513 335 N N -0.574 118.042 118.700 -0.139 0.000 2.312 335 N HA 0.780 5.521 4.740 0.001 0.000 0.296 335 N C 0.986 176.455 175.510 -0.069 0.000 1.193 335 N CA 0.566 53.541 53.050 -0.124 0.000 0.773 335 N CB 1.300 39.742 38.487 -0.076 0.000 1.435 335 N HN 0.781 nan 8.380 nan 0.000 0.484 336 A N 0.914 123.706 122.820 -0.047 0.000 1.883 336 A HA -0.171 4.149 4.320 0.001 0.000 0.217 336 A C 1.840 179.525 177.584 0.169 0.000 1.186 336 A CA 1.484 53.553 52.037 0.053 0.000 0.624 336 A CB -1.174 17.814 19.000 -0.020 0.000 0.822 336 A HN 0.752 nan 8.150 nan 0.000 0.444 337 L N -0.498 120.792 121.223 0.112 0.000 1.971 337 L HA -0.249 4.092 4.340 0.001 0.000 0.215 337 L C 2.013 178.948 176.870 0.110 0.000 1.072 337 L CA 2.434 57.347 54.840 0.123 0.000 0.758 337 L CB -0.478 41.621 42.059 0.067 0.000 0.889 337 L HN 0.370 nan 8.230 nan 0.000 0.433 338 D N -1.064 119.370 120.400 0.057 0.000 2.178 338 D HA -0.149 4.491 4.640 0.001 0.000 0.202 338 D C 2.090 178.429 176.300 0.065 0.000 0.974 338 D CA 1.763 55.785 54.000 0.036 0.000 0.841 338 D CB -0.077 40.720 40.800 -0.005 0.000 0.953 338 D HN 0.425 nan 8.370 nan 0.000 0.478 339 T N 1.382 115.987 114.554 0.084 0.000 2.777 339 T HA -0.120 4.231 4.350 0.001 0.000 0.266 339 T C 1.925 176.803 174.700 0.297 0.000 1.040 339 T CA 0.418 62.578 62.100 0.100 0.000 1.141 339 T CB -0.221 68.656 68.868 0.015 0.000 0.868 339 T HN 0.038 nan 8.240 nan 0.000 0.444 340 L N 0.937 122.409 121.223 0.415 0.000 2.056 340 L HA 0.020 4.360 4.340 0.001 0.000 0.207 340 L C 2.625 179.640 176.870 0.243 0.000 1.078 340 L CA 1.386 56.496 54.840 0.450 0.000 0.749 340 L CB -1.147 41.141 42.059 0.381 0.000 0.901 340 L HN 0.361 nan 8.230 nan 0.000 0.433 341 C N -0.326 119.074 119.300 0.167 0.000 2.403 341 C HA -0.176 4.284 4.460 0.001 0.000 0.277 341 C C 3.009 178.038 174.990 0.065 0.000 1.248 341 C CA 0.907 59.977 59.018 0.087 0.000 1.762 341 C CB -1.441 26.313 27.740 0.024 0.000 2.014 341 C HN 0.709 nan 8.230 nan 0.000 0.486 342 A N -0.922 121.952 122.820 0.089 0.000 1.933 342 A HA -0.156 4.165 4.320 0.001 0.000 0.218 342 A C 2.288 179.937 177.584 0.109 0.000 1.175 342 A CA 2.573 54.653 52.037 0.071 0.000 0.628 342 A CB -1.103 17.936 19.000 0.065 0.000 0.814 342 A HN 0.620 nan 8.150 nan 0.000 0.444 343 T N 0.192 114.858 114.554 0.186 0.000 2.942 343 T HA 0.056 4.406 4.350 0.001 0.000 0.265 343 T C 1.743 176.481 174.700 0.064 0.000 1.062 343 T CA 1.040 63.232 62.100 0.154 0.000 1.139 343 T CB -0.275 68.739 68.868 0.243 0.000 0.883 343 T HN 0.372 nan 8.240 nan 0.000 0.468 344 L N 0.719 122.009 121.223 0.111 0.000 2.093 344 L HA -0.060 4.280 4.340 0.001 0.000 0.208 344 L C 2.580 179.660 176.870 0.350 0.000 1.085 344 L CA 1.391 56.356 54.840 0.209 0.000 0.755 344 L CB -0.577 41.684 42.059 0.337 0.000 0.904 344 L HN 0.302 nan 8.230 nan 0.000 0.435 345 E N -0.058 120.261 120.200 0.199 0.000 2.204 345 E HA -0.249 4.101 4.350 0.001 0.000 0.195 345 E C 2.045 178.738 176.600 0.155 0.000 0.990 345 E CA 0.990 57.467 56.400 0.129 0.000 0.821 345 E CB 0.051 29.728 29.700 -0.040 0.000 0.750 345 E HN 0.452 nan 8.360 nan 0.000 0.477 346 E N 0.622 120.881 120.200 0.098 0.000 2.072 346 E HA -0.110 4.241 4.350 0.001 0.000 0.190 346 E C 1.500 178.119 176.600 0.031 0.000 0.982 346 E CA 0.841 57.273 56.400 0.053 0.000 0.803 346 E CB 0.266 29.979 29.700 0.021 0.000 0.755 346 E HN 0.036 nan 8.360 nan 0.000 0.453 347 K N -0.723 119.671 120.400 -0.010 0.000 2.361 347 K HA 0.167 4.487 4.320 0.001 0.000 0.194 347 K C 0.651 177.317 176.600 0.109 0.000 1.032 347 K CA 0.166 56.403 56.287 -0.084 0.000 1.048 347 K CB 0.510 32.707 32.500 -0.504 0.000 0.842 347 K HN 0.113 nan 8.250 nan 0.000 0.526 348 M N 1.096 120.795 119.600 0.164 0.000 2.959 348 M HA 0.172 4.653 4.480 0.001 0.000 0.337 348 M C -0.505 175.823 176.300 0.048 0.000 1.220 348 M CA -0.304 55.045 55.300 0.082 0.000 0.893 348 M CB 1.024 33.577 32.600 -0.078 0.000 1.322 348 M HN -0.157 nan 8.290 nan 0.000 0.519 349 Q N 0.209 120.084 119.800 0.124 0.000 2.222 349 Q HA 0.480 4.821 4.340 0.001 0.000 0.252 349 Q C -0.982 175.056 176.000 0.063 0.000 0.926 349 Q CA -0.132 55.779 55.803 0.180 0.000 0.899 349 Q CB 1.002 29.876 28.738 0.226 0.000 1.250 349 Q HN 0.265 nan 8.270 nan 0.000 0.441 350 F N 1.730 121.760 119.950 0.133 0.000 2.484 350 F HA 0.136 4.663 4.527 0.001 0.000 0.360 350 F C 0.858 176.717 175.800 0.099 0.000 1.101 350 F CA 0.459 58.514 58.000 0.092 0.000 1.251 350 F CB 0.660 39.712 39.000 0.087 0.000 1.132 350 F HN 0.452 nan 8.300 nan 0.000 0.570 351 E N 0.713 121.061 120.200 0.247 0.000 2.243 351 E HA 0.205 4.556 4.350 0.001 0.000 0.260 351 E C -0.795 175.901 176.600 0.161 0.000 0.985 351 E CA -1.245 55.259 56.400 0.173 0.000 0.858 351 E CB 0.819 30.591 29.700 0.120 0.000 1.210 351 E HN 0.395 nan 8.360 nan 0.000 0.411 352 E N 0.008 120.278 120.200 0.117 0.000 2.708 352 E HA -0.081 4.270 4.350 0.001 0.000 0.260 352 E C 0.757 177.410 176.600 0.088 0.000 0.937 352 E CA 1.806 58.261 56.400 0.092 0.000 0.953 352 E CB -0.128 29.613 29.700 0.069 0.000 0.915 352 E HN 0.700 nan 8.360 nan 0.000 0.487 353 G N 3.488 112.335 108.800 0.077 0.000 2.234 353 G HA2 -0.326 3.634 3.960 0.001 0.000 0.260 353 G HA3 -0.326 3.634 3.960 0.001 0.000 0.260 353 G C 0.104 175.055 174.900 0.086 0.000 0.987 353 G CA 0.467 45.607 45.100 0.066 0.000 0.625 353 G HN 0.570 nan 8.290 nan 0.000 0.532 354 E N 0.384 120.665 120.200 0.135 0.000 2.345 354 E HA 0.610 4.960 4.350 0.001 0.000 0.259 354 E C 0.630 177.322 176.600 0.154 0.000 1.117 354 E CA -0.278 56.241 56.400 0.198 0.000 0.913 354 E CB 0.631 30.526 29.700 0.324 0.000 1.057 354 E HN 0.721 nan 8.360 nan 0.000 0.432 355 R N 0.064 120.664 120.500 0.166 0.000 2.774 355 R HA 0.329 4.670 4.340 0.001 0.000 0.272 355 R C -1.194 175.101 176.300 -0.009 0.000 1.000 355 R CA -0.969 55.128 56.100 -0.005 0.000 0.906 355 R CB 1.022 31.372 30.300 0.083 0.000 1.227 355 R HN 0.488 nan 8.270 nan 0.000 0.468 356 D N 1.333 121.572 120.400 -0.270 0.000 2.529 356 D HA 0.528 5.168 4.640 0.001 0.000 0.273 356 D C -0.698 175.596 176.300 -0.010 0.000 1.197 356 D CA -0.660 53.257 54.000 -0.138 0.000 1.070 356 D CB 1.204 41.786 40.800 -0.364 0.000 1.134 356 D HN 0.376 nan 8.370 nan 0.000 0.590 357 L N -0.748 120.437 121.223 -0.063 0.000 2.493 357 L HA 0.489 4.829 4.340 0.001 0.000 0.265 357 L C -1.893 174.843 176.870 -0.222 0.000 0.954 357 L CA -0.644 54.069 54.840 -0.210 0.000 0.844 357 L CB 2.097 44.005 42.059 -0.251 0.000 1.302 357 L HN 0.284 nan 8.230 nan 0.000 0.405 358 V N 5.514 125.280 119.914 -0.247 0.000 2.409 358 V HA 0.636 4.756 4.120 0.001 0.000 0.291 358 V C -0.331 175.590 176.094 -0.288 0.000 1.020 358 V CA -0.306 61.846 62.300 -0.247 0.000 0.848 358 V CB 1.596 33.302 31.823 -0.194 0.000 0.990 358 V HN 0.882 nan 8.190 nan 0.000 0.430 359 M N 7.087 126.465 119.600 -0.369 0.000 2.134 359 M HA 0.712 5.193 4.480 0.001 0.000 0.310 359 M C -1.709 174.332 176.300 -0.432 0.000 0.966 359 M CA -0.485 54.562 55.300 -0.422 0.000 0.922 359 M CB 1.419 33.626 32.600 -0.655 0.000 1.537 359 M HN 0.558 nan 8.290 nan 0.000 0.424 360 L N 4.631 125.647 121.223 -0.346 0.000 2.409 360 L HA 0.684 5.024 4.340 0.001 0.000 0.272 360 L C -1.740 174.916 176.870 -0.356 0.000 0.980 360 L CA 0.133 54.750 54.840 -0.372 0.000 0.826 360 L CB 1.992 43.859 42.059 -0.321 0.000 1.268 360 L HN 0.842 nan 8.230 nan 0.000 0.407 361 Q N 3.927 123.480 119.800 -0.411 0.000 2.271 361 Q HA 0.400 4.741 4.340 0.001 0.000 0.268 361 Q C -1.664 174.116 176.000 -0.366 0.000 1.021 361 Q CA -0.657 54.958 55.803 -0.312 0.000 0.802 361 Q CB 1.370 29.979 28.738 -0.214 0.000 1.282 361 Q HN 0.742 nan 8.270 nan 0.000 0.431 362 H N 2.566 121.560 119.070 -0.128 0.000 2.472 362 H HA 0.429 4.986 4.556 0.001 0.000 0.335 362 H C -0.769 174.350 175.328 -0.348 0.000 1.136 362 H CA -0.399 55.452 56.048 -0.329 0.000 1.264 362 H CB 1.775 31.438 29.762 -0.164 0.000 1.486 362 H HN 0.411 nan 8.280 nan 0.000 0.517 363 K N 2.739 122.837 120.400 -0.502 0.000 2.471 363 K HA 0.342 4.663 4.320 0.001 0.000 0.252 363 K C -1.705 174.613 176.600 -0.470 0.000 0.938 363 K CA -0.601 55.525 56.287 -0.269 0.000 0.796 363 K CB 1.085 33.530 32.500 -0.091 0.000 1.161 363 K HN 0.272 nan 8.250 nan 0.000 0.425 364 F N 2.297 122.304 119.950 0.095 0.000 2.477 364 F HA 0.321 4.848 4.527 0.001 0.000 0.335 364 F C 0.119 175.978 175.800 0.097 0.000 1.130 364 F CA -0.979 57.095 58.000 0.123 0.000 0.948 364 F CB 1.635 40.715 39.000 0.133 0.000 1.154 364 F HN 0.223 nan 8.300 nan 0.000 0.439 365 E N 4.587 124.936 120.200 0.247 0.000 2.081 365 E HA 0.436 4.787 4.350 0.001 0.000 0.281 365 E C -0.358 176.351 176.600 0.181 0.000 0.986 365 E CA -0.113 56.393 56.400 0.175 0.000 0.796 365 E CB 1.510 31.290 29.700 0.132 0.000 1.085 365 E HN 0.541 nan 8.360 nan 0.000 0.398 366 I N 1.378 122.039 120.570 0.151 0.000 2.562 366 I HA 0.244 4.414 4.170 0.001 0.000 0.301 366 I C 0.445 176.616 176.117 0.090 0.000 1.003 366 I CA -0.736 60.637 61.300 0.121 0.000 1.127 366 I CB 1.793 39.850 38.000 0.095 0.000 1.304 366 I HN 0.291 nan 8.210 nan 0.000 0.446 367 E N 5.829 126.079 120.200 0.083 0.000 2.141 367 E HA 0.260 4.610 4.350 0.001 0.000 0.259 367 E C -0.899 175.735 176.600 0.057 0.000 0.883 367 E CA -0.698 55.741 56.400 0.066 0.000 0.744 367 E CB 0.730 30.469 29.700 0.065 0.000 1.150 367 E HN 0.516 nan 8.360 nan 0.000 0.420 368 N N 3.181 121.908 118.700 0.046 0.000 2.340 368 N HA -0.058 4.683 4.740 0.001 0.000 0.236 368 N C 0.875 176.405 175.510 0.033 0.000 1.296 368 N CA 0.086 53.158 53.050 0.037 0.000 0.896 368 N CB 0.764 39.268 38.487 0.029 0.000 1.127 368 N HN 0.555 nan 8.380 nan 0.000 0.442 369 K N 0.560 120.977 120.400 0.028 0.000 2.103 369 K HA -0.189 4.132 4.320 0.001 0.000 0.207 369 K C 0.383 176.995 176.600 0.019 0.000 1.048 369 K CA 1.667 57.967 56.287 0.023 0.000 0.930 369 K CB -0.065 32.446 32.500 0.018 0.000 0.716 369 K HN 0.581 nan 8.250 nan 0.000 0.444 370 D N -1.198 119.213 120.400 0.019 0.000 2.323 370 D HA 0.040 4.680 4.640 0.001 0.000 0.239 370 D C 0.987 177.299 176.300 0.019 0.000 1.129 370 D CA 0.747 54.757 54.000 0.017 0.000 0.865 370 D CB -0.014 40.795 40.800 0.015 0.000 0.913 370 D HN 0.444 nan 8.370 nan 0.000 0.517 371 G N -0.438 108.376 108.800 0.023 0.000 2.205 371 G HA2 -0.327 3.634 3.960 0.001 0.000 0.261 371 G HA3 -0.327 3.634 3.960 0.001 0.000 0.261 371 G C 0.481 175.398 174.900 0.028 0.000 0.980 371 G CA 0.466 45.581 45.100 0.025 0.000 0.632 371 G HN 0.685 nan 8.290 nan 0.000 0.533 372 S N -0.118 115.599 115.700 0.027 0.000 2.589 372 S HA 0.634 5.104 4.470 0.001 0.000 0.265 372 S C 0.660 175.282 174.600 0.036 0.000 1.342 372 S CA 0.275 58.493 58.200 0.029 0.000 1.005 372 S CB 0.505 63.721 63.200 0.026 0.000 0.909 372 S HN 0.543 nan 8.310 nan 0.000 0.555 373 R N 1.365 121.888 120.500 0.039 0.000 2.686 373 R HA 0.509 4.850 4.340 0.001 0.000 0.286 373 R C -1.045 175.285 176.300 0.050 0.000 0.969 373 R CA -0.698 55.431 56.100 0.048 0.000 0.898 373 R CB 1.863 32.193 30.300 0.049 0.000 1.183 373 R HN 0.875 nan 8.270 nan 0.000 0.456 374 E N 0.442 120.679 120.200 0.062 0.000 2.430 374 E HA 0.411 4.762 4.350 0.001 0.000 0.279 374 E C -1.436 175.218 176.600 0.090 0.000 1.003 374 E CA -0.942 55.498 56.400 0.066 0.000 0.801 374 E CB 2.094 31.828 29.700 0.057 0.000 1.313 374 E HN 0.264 nan 8.360 nan 0.000 0.459 375 T N 1.412 116.023 114.554 0.095 0.000 2.792 375 T HA 0.503 4.854 4.350 0.001 0.000 0.280 375 T C -0.623 174.163 174.700 0.144 0.000 0.990 375 T CA -0.879 61.295 62.100 0.124 0.000 0.960 375 T CB 0.866 69.795 68.868 0.101 0.000 0.939 375 T HN 0.253 nan 8.240 nan 0.000 0.439 376 R N 1.868 122.498 120.500 0.217 0.000 2.740 376 R HA 0.736 5.077 4.340 0.001 0.000 0.282 376 R C -0.353 176.164 176.300 0.360 0.000 0.969 376 R CA -0.796 55.451 56.100 0.245 0.000 0.918 376 R CB 2.068 32.482 30.300 0.190 0.000 1.175 376 R HN 0.804 nan 8.270 nan 0.000 0.464 377 T N -2.365 112.359 114.554 0.282 0.000 2.893 377 T HA 0.459 4.810 4.350 0.001 0.000 0.291 377 T C -0.468 174.408 174.700 0.292 0.000 1.028 377 T CA -0.803 61.457 62.100 0.267 0.000 0.995 377 T CB 2.032 70.992 68.868 0.154 0.000 1.051 377 T HN 0.333 nan 8.240 nan 0.000 0.470 378 S N 1.139 117.035 115.700 0.327 0.000 2.707 378 S HA 0.681 5.151 4.470 0.001 0.000 0.303 378 S C -0.945 173.757 174.600 0.170 0.000 1.132 378 S CA -0.561 57.824 58.200 0.309 0.000 1.046 378 S CB 0.466 63.988 63.200 0.537 0.000 1.004 378 S HN 0.834 nan 8.310 nan 0.000 0.483 379 S N 3.627 119.377 115.700 0.082 0.000 2.568 379 S HA 0.802 5.273 4.470 0.001 0.000 0.293 379 S C -1.552 173.031 174.600 -0.029 0.000 1.089 379 S CA -0.718 57.492 58.200 0.016 0.000 0.945 379 S CB 1.684 64.944 63.200 0.099 0.000 1.077 379 S HN 0.728 nan 8.310 nan 0.000 0.485 380 L N 1.807 122.989 121.223 -0.068 0.000 2.482 380 L HA 0.683 5.024 4.340 0.001 0.000 0.269 380 L C -1.555 175.276 176.870 -0.065 0.000 0.967 380 L CA -0.389 54.404 54.840 -0.079 0.000 0.851 380 L CB 1.225 43.202 42.059 -0.138 0.000 1.242 380 L HN 0.894 nan 8.230 nan 0.000 0.404 381 C N 4.940 124.241 119.300 0.003 0.000 2.407 381 C HA 0.780 5.240 4.460 0.001 0.000 0.328 381 C C -0.619 174.368 174.990 -0.005 0.000 1.137 381 C CA -0.216 58.806 59.018 0.007 0.000 1.390 381 C CB 0.176 28.034 27.740 0.197 0.000 1.989 381 C HN 0.990 nan 8.230 nan 0.000 0.432 382 E N 3.948 124.090 120.200 -0.097 0.000 2.272 382 E HA 0.564 4.914 4.350 0.001 0.000 0.269 382 E C -1.691 174.841 176.600 -0.113 0.000 0.877 382 E CA -0.452 55.928 56.400 -0.033 0.000 0.755 382 E CB 1.359 31.057 29.700 -0.003 0.000 1.192 382 E HN 0.689 nan 8.360 nan 0.000 0.422 383 Y N 1.008 121.334 120.300 0.043 0.000 2.352 383 Y HA 0.520 5.070 4.550 0.001 0.000 0.326 383 Y C 1.000 176.903 175.900 0.004 0.000 1.166 383 Y CA -0.110 58.011 58.100 0.035 0.000 1.182 383 Y CB 1.886 40.379 38.460 0.055 0.000 1.216 383 Y HN 0.617 nan 8.280 nan 0.000 0.474 384 G N 0.546 109.415 108.800 0.116 0.000 2.562 384 G HA2 0.505 4.466 3.960 0.001 0.000 0.275 384 G HA3 0.505 4.466 3.960 0.001 0.000 0.275 384 G C -0.707 174.221 174.900 0.046 0.000 1.196 384 G CA -0.590 44.532 45.100 0.038 0.000 0.908 384 G HN 0.841 nan 8.290 nan 0.000 0.524 385 A N 0.869 123.703 122.820 0.024 0.000 2.407 385 A HA 0.606 4.926 4.320 0.001 0.000 0.248 385 A C -2.059 175.525 177.584 -0.001 0.000 1.082 385 A CA -0.967 51.076 52.037 0.010 0.000 0.785 385 A CB 0.077 19.070 19.000 -0.011 0.000 1.020 385 A HN 0.474 nan 8.150 nan 0.000 0.489 386 P HA 0.058 nan 4.420 nan 0.000 0.266 386 P C -0.230 177.083 177.300 0.021 0.000 1.195 386 P CA -0.129 62.981 63.100 0.016 0.000 0.768 386 P CB 0.252 31.964 31.700 0.020 0.000 0.838 387 I N 2.374 122.968 120.570 0.040 0.000 2.668 387 I HA 0.063 4.234 4.170 0.001 0.000 0.285 387 I C 1.784 177.934 176.117 0.055 0.000 1.168 387 I CA 1.393 62.729 61.300 0.061 0.000 1.424 387 I CB -0.925 37.142 38.000 0.112 0.000 1.377 387 I HN 0.825 nan 8.210 nan 0.000 0.560 388 G N 4.557 113.386 108.800 0.048 0.000 2.213 388 G HA2 -0.287 3.673 3.960 0.001 0.000 0.226 388 G HA3 -0.287 3.673 3.960 0.001 0.000 0.226 388 G C 0.915 175.829 174.900 0.023 0.000 0.992 388 G CA 0.495 45.618 45.100 0.038 0.000 0.632 388 G HN 0.664 nan 8.290 nan 0.000 0.511 389 S N -0.176 115.533 115.700 0.016 0.000 2.478 389 S HA 0.410 4.880 4.470 0.001 0.000 0.222 389 S C 2.344 176.938 174.600 -0.010 0.000 1.008 389 S CA 1.629 59.829 58.200 0.001 0.000 0.928 389 S CB 0.264 63.461 63.200 -0.006 0.000 0.781 389 S HN 2.390 nan 8.310 nan 0.000 0.518 390 G N 0.523 109.323 108.800 0.000 0.000 2.176 390 G HA2 -0.103 3.857 3.960 0.001 0.000 0.253 390 G HA3 -0.103 3.857 3.960 0.001 0.000 0.253 390 G C 0.422 175.294 174.900 -0.046 0.000 0.979 390 G CA -0.052 45.045 45.100 -0.006 0.000 0.641 390 G HN 1.073 nan 8.290 nan 0.000 0.530 391 G N -0.914 107.848 108.800 -0.063 0.000 2.528 391 G HA2 0.573 4.533 3.960 0.001 0.000 0.289 391 G HA3 0.573 4.533 3.960 0.001 0.000 0.289 391 G C -0.111 174.769 174.900 -0.032 0.000 1.192 391 G CA -0.710 44.300 45.100 -0.151 0.000 0.921 391 G HN 0.235 nan 8.290 nan 0.000 0.512 392 Y N 0.048 120.353 120.300 0.008 0.000 2.326 392 Y HA 0.361 4.911 4.550 0.001 0.000 0.333 392 Y C 1.388 177.275 175.900 -0.022 0.000 1.240 392 Y CA -1.314 56.786 58.100 0.001 0.000 1.365 392 Y CB 0.733 39.191 38.460 -0.002 0.000 1.289 392 Y HN 0.554 nan 8.280 nan 0.000 0.548 393 S N 0.412 116.195 115.700 0.137 0.000 2.614 393 S HA 0.456 4.926 4.470 0.001 0.000 0.265 393 S C 1.169 175.778 174.600 0.015 0.000 1.303 393 S CA -0.368 57.827 58.200 -0.009 0.000 1.000 393 S CB 1.195 64.341 63.200 -0.090 0.000 0.935 393 S HN 0.830 nan 8.310 nan 0.000 0.551 394 A N 1.318 124.117 122.820 -0.034 0.000 1.933 394 A HA -0.076 4.245 4.320 0.001 0.000 0.218 394 A C 2.064 179.613 177.584 -0.059 0.000 1.175 394 A CA 1.851 53.870 52.037 -0.030 0.000 0.628 394 A CB -0.917 18.047 19.000 -0.061 0.000 0.814 394 A HN 0.887 nan 8.150 nan 0.000 0.444 395 M N 0.338 119.894 119.600 -0.074 0.000 2.067 395 M HA 0.003 4.483 4.480 0.001 0.000 0.260 395 M C 2.169 178.426 176.300 -0.071 0.000 1.069 395 M CA 1.854 57.105 55.300 -0.081 0.000 1.117 395 M CB -0.758 31.820 32.600 -0.036 0.000 1.334 395 M HN 0.345 nan 8.290 nan 0.000 0.407 396 A N -0.145 122.655 122.820 -0.033 0.000 1.933 396 A HA -0.219 4.102 4.320 0.001 0.000 0.218 396 A C 2.282 179.759 177.584 -0.178 0.000 1.175 396 A CA 2.134 54.132 52.037 -0.065 0.000 0.628 396 A CB -0.868 18.117 19.000 -0.025 0.000 0.814 396 A HN 0.639 nan 8.150 nan 0.000 0.444 397 K N -0.195 120.128 120.400 -0.129 0.000 2.001 397 K HA -0.027 4.293 4.320 0.001 0.000 0.208 397 K C 1.701 178.216 176.600 -0.143 0.000 1.048 397 K CA 1.423 57.627 56.287 -0.137 0.000 0.932 397 K CB -0.329 32.215 32.500 0.074 0.000 0.715 397 K HN 0.448 nan 8.250 nan 0.000 0.437 398 L N 0.886 122.045 121.223 -0.107 0.000 2.456 398 L HA -0.087 4.253 4.340 0.001 0.000 0.224 398 L C 1.904 178.689 176.870 -0.141 0.000 1.148 398 L CA 0.152 54.922 54.840 -0.115 0.000 0.825 398 L CB 0.097 42.090 42.059 -0.110 0.000 0.937 398 L HN 0.090 nan 8.230 nan 0.000 0.450 399 V N -1.020 118.802 119.914 -0.153 0.000 2.721 399 V HA 0.111 4.231 4.120 0.001 0.000 0.236 399 V C 2.450 178.452 176.094 -0.154 0.000 1.116 399 V CA 1.277 63.486 62.300 -0.152 0.000 1.148 399 V CB -0.442 31.298 31.823 -0.139 0.000 0.886 399 V HN 0.377 nan 8.190 nan 0.000 0.490 400 G N 0.186 108.881 108.800 -0.175 0.000 2.422 400 G HA2 -0.174 3.786 3.960 0.001 0.000 0.218 400 G HA3 -0.174 3.786 3.960 0.001 0.000 0.218 400 G C 1.602 176.357 174.900 -0.242 0.000 1.146 400 G CA 1.429 46.410 45.100 -0.199 0.000 0.769 400 G HN 0.326 nan 8.290 nan 0.000 0.547 401 V N 1.715 121.453 119.914 -0.294 0.000 2.323 401 V HA -0.070 4.051 4.120 0.001 0.000 0.244 401 V C 0.293 176.196 176.094 -0.318 0.000 1.041 401 V CA 1.955 64.022 62.300 -0.389 0.000 1.025 401 V CB -0.943 30.563 31.823 -0.528 0.000 0.656 401 V HN 0.255 nan 8.190 nan 0.000 0.451 402 P HA -0.156 nan 4.420 nan 0.000 0.216 402 P C 1.996 179.197 177.300 -0.165 0.000 1.150 402 P CA 1.521 64.519 63.100 -0.169 0.000 0.837 402 P CB -0.189 31.445 31.700 -0.111 0.000 0.786 403 C N -0.189 119.019 119.300 -0.153 0.000 2.436 403 C HA -0.091 4.369 4.460 0.001 0.000 0.277 403 C C 2.815 177.723 174.990 -0.136 0.000 1.241 403 C CA 1.632 60.575 59.018 -0.125 0.000 1.721 403 C CB -1.656 26.020 27.740 -0.106 0.000 2.043 403 C HN 0.215 nan 8.230 nan 0.000 0.472 404 A N -0.095 122.629 122.820 -0.160 0.000 1.902 404 A HA -0.073 4.247 4.320 0.001 0.000 0.217 404 A C 2.340 179.813 177.584 -0.186 0.000 1.181 404 A CA 2.308 54.258 52.037 -0.146 0.000 0.623 404 A CB -0.889 18.022 19.000 -0.149 0.000 0.818 404 A HN 0.510 nan 8.150 nan 0.000 0.443 405 V N -0.216 119.539 119.914 -0.264 0.000 2.343 405 V HA -0.241 3.879 4.120 0.001 0.000 0.247 405 V C 3.032 178.785 176.094 -0.567 0.000 1.051 405 V CA 1.899 63.933 62.300 -0.443 0.000 1.036 405 V CB -1.189 30.369 31.823 -0.441 0.000 0.654 405 V HN 0.620 nan 8.190 nan 0.000 0.451 406 A N -0.369 122.267 122.820 -0.307 0.000 1.933 406 A HA -0.143 4.177 4.320 0.001 0.000 0.218 406 A C 2.406 179.947 177.584 -0.072 0.000 1.175 406 A CA 1.916 53.864 52.037 -0.148 0.000 0.628 406 A CB -0.628 18.330 19.000 -0.071 0.000 0.814 406 A HN 0.321 nan 8.150 nan 0.000 0.444 407 V N 0.205 120.067 119.914 -0.086 0.000 2.295 407 V HA -0.293 3.827 4.120 0.001 0.000 0.246 407 V C 2.462 178.555 176.094 -0.002 0.000 1.049 407 V CA 2.450 64.730 62.300 -0.033 0.000 1.024 407 V CB -0.639 31.163 31.823 -0.035 0.000 0.648 407 V HN 0.571 nan 8.190 nan 0.000 0.447 408 K N -0.851 119.525 120.400 -0.039 0.000 2.097 408 K HA -0.137 4.184 4.320 0.001 0.000 0.206 408 K C 2.057 178.775 176.600 0.197 0.000 1.049 408 K CA 1.387 57.695 56.287 0.035 0.000 0.933 408 K CB -0.255 32.235 32.500 -0.016 0.000 0.717 408 K HN 0.318 nan 8.250 nan 0.000 0.442 409 F N 0.508 120.452 119.950 -0.009 0.000 2.206 409 F HA -0.104 4.423 4.527 0.001 0.000 0.298 409 F C 2.227 177.997 175.800 -0.050 0.000 1.090 409 F CA 0.414 58.401 58.000 -0.022 0.000 1.323 409 F CB -0.838 38.150 39.000 -0.020 0.000 1.028 409 F HN -0.243 nan 8.300 nan 0.000 0.492 410 V N 0.039 120.027 119.914 0.123 0.000 2.453 410 V HA -0.243 3.877 4.120 0.001 0.000 0.247 410 V C 2.492 178.554 176.094 -0.054 0.000 1.048 410 V CA 1.198 63.474 62.300 -0.041 0.000 1.049 410 V CB -0.667 31.098 31.823 -0.096 0.000 0.672 410 V HN 0.236 nan 8.190 nan 0.000 0.457 411 L N 1.046 122.290 121.223 0.035 0.000 2.093 411 L HA -0.146 4.195 4.340 0.001 0.000 0.208 411 L C 2.048 178.954 176.870 0.060 0.000 1.085 411 L CA 1.873 56.752 54.840 0.065 0.000 0.755 411 L CB -0.618 41.486 42.059 0.075 0.000 0.904 411 L HN 0.573 nan 8.230 nan 0.000 0.435 412 D N -1.173 119.270 120.400 0.071 0.000 2.340 412 D HA 0.089 4.730 4.640 0.001 0.000 0.217 412 D C 1.360 177.667 176.300 0.012 0.000 1.081 412 D CA 0.601 54.632 54.000 0.051 0.000 0.842 412 D CB 0.358 41.202 40.800 0.073 0.000 0.934 412 D HN 0.234 nan 8.370 nan 0.000 0.511 413 G N -0.508 108.288 108.800 -0.006 0.000 2.179 413 G HA2 -0.368 3.592 3.960 0.001 0.000 0.260 413 G HA3 -0.368 3.592 3.960 0.001 0.000 0.260 413 G C 1.223 176.076 174.900 -0.077 0.000 0.977 413 G CA 0.652 45.728 45.100 -0.041 0.000 0.641 413 G HN 0.353 nan 8.290 nan 0.000 0.533 414 T N 0.313 114.800 114.554 -0.112 0.000 2.788 414 T HA 0.103 4.453 4.350 0.001 0.000 0.268 414 T C 1.291 175.885 174.700 -0.177 0.000 1.044 414 T CA 1.241 63.188 62.100 -0.257 0.000 1.139 414 T CB 0.053 68.525 68.868 -0.661 0.000 0.867 414 T HN 0.466 nan 8.240 nan 0.000 0.454 415 I N 2.041 122.567 120.570 -0.073 0.000 2.330 415 I HA 0.201 4.372 4.170 0.001 0.000 0.286 415 I C 0.695 176.770 176.117 -0.070 0.000 1.025 415 I CA -0.297 60.980 61.300 -0.039 0.000 1.197 415 I CB 1.459 39.477 38.000 0.030 0.000 1.358 415 I HN 0.142 nan 8.210 nan 0.000 0.467 416 S N 1.551 117.211 115.700 -0.066 0.000 2.578 416 S HA 0.181 4.651 4.470 0.001 0.000 0.228 416 S C 0.324 174.899 174.600 -0.043 0.000 1.022 416 S CA -0.534 57.628 58.200 -0.064 0.000 0.967 416 S CB 0.066 63.236 63.200 -0.049 0.000 0.914 416 S HN 0.452 nan 8.310 nan 0.000 0.515 417 D N 3.259 123.638 120.400 -0.036 0.000 2.443 417 D HA 0.271 4.912 4.640 0.001 0.000 0.239 417 D C 0.267 176.561 176.300 -0.011 0.000 1.136 417 D CA 0.346 54.334 54.000 -0.020 0.000 0.879 417 D CB 0.536 41.325 40.800 -0.020 0.000 1.195 417 D HN 0.118 nan 8.370 nan 0.000 0.443 418 R N 0.922 121.426 120.500 0.007 0.000 2.573 418 R HA 0.775 5.116 4.340 0.001 0.000 0.272 418 R C 0.857 177.171 176.300 0.022 0.000 1.009 418 R CA -0.713 55.404 56.100 0.028 0.000 1.059 418 R CB 0.798 31.123 30.300 0.042 0.000 1.112 418 R HN 0.678 nan 8.270 nan 0.000 0.517 419 G N -0.569 108.251 108.800 0.033 0.000 2.466 419 G HA2 -0.203 3.758 3.960 0.001 0.000 0.316 419 G HA3 -0.203 3.758 3.960 0.001 0.000 0.316 419 G C -1.408 173.505 174.900 0.021 0.000 1.270 419 G CA -0.650 44.465 45.100 0.024 0.000 0.982 419 G HN 0.382 nan 8.290 nan 0.000 0.506 420 V N 1.647 121.569 119.914 0.014 0.000 2.368 420 V HA 0.585 4.705 4.120 0.001 0.000 0.266 420 V C 0.781 176.875 176.094 -0.000 0.000 1.045 420 V CA -0.059 62.248 62.300 0.011 0.000 0.899 420 V CB 0.222 32.054 31.823 0.015 0.000 1.006 420 V HN 0.664 nan 8.190 nan 0.000 0.470 421 L N 4.070 125.290 121.223 -0.004 0.000 2.271 421 L HA 1.066 5.407 4.340 0.001 0.000 0.265 421 L C 0.053 176.914 176.870 -0.014 0.000 1.013 421 L CA -0.817 54.016 54.840 -0.012 0.000 0.820 421 L CB 1.801 43.853 42.059 -0.012 0.000 1.352 421 L HN 0.617 nan 8.230 nan 0.000 0.443 422 A N -0.454 122.353 122.820 -0.022 0.000 2.593 422 A HA 0.774 5.094 4.320 0.001 0.000 0.290 422 A C -2.745 174.826 177.584 -0.022 0.000 1.126 422 A CA -1.324 50.700 52.037 -0.022 0.000 0.695 422 A CB 1.427 20.395 19.000 -0.054 0.000 1.290 422 A HN 0.463 nan 8.150 nan 0.000 0.414 423 P HA 0.187 nan 4.420 nan 0.000 0.241 423 P C -0.154 177.138 177.300 -0.014 0.000 1.760 423 P CA 0.457 63.570 63.100 0.023 0.000 1.081 423 P CB -0.105 31.652 31.700 0.095 0.000 1.975 424 M N -0.231 119.350 119.600 -0.032 0.000 2.496 424 M HA 0.210 4.690 4.480 0.001 0.000 0.330 424 M C -0.002 176.284 176.300 -0.024 0.000 1.133 424 M CA 0.136 55.418 55.300 -0.030 0.000 0.964 424 M CB -0.233 32.336 32.600 -0.052 0.000 1.401 424 M HN 0.065 nan 8.290 nan 0.000 0.520 425 N N 0.390 119.074 118.700 -0.026 0.000 2.310 425 N HA 0.161 4.902 4.740 0.001 0.000 0.292 425 N C 0.618 176.104 175.510 -0.039 0.000 1.049 425 N CA 0.259 53.290 53.050 -0.032 0.000 0.849 425 N CB 1.815 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 2.858 118.528 115.700 -0.049 0.000 2.440 426 S HA -0.196 4.274 4.470 0.001 0.000 0.238 426 S C 1.597 176.165 174.600 -0.053 0.000 1.010 426 S CA 1.154 59.319 58.200 -0.059 0.000 0.972 426 S CB -0.079 63.084 63.200 -0.062 0.000 0.774 426 S HN 0.730 nan 8.310 nan 0.000 0.501 427 K N 1.641 122.012 120.400 -0.048 0.000 2.103 427 K HA -0.092 4.228 4.320 0.001 0.000 0.207 427 K C 2.022 178.584 176.600 -0.063 0.000 1.048 427 K CA 1.873 58.127 56.287 -0.055 0.000 0.930 427 K CB -0.327 32.144 32.500 -0.049 0.000 0.716 427 K HN 0.798 nan 8.250 nan 0.000 0.444 428 I N -3.919 116.626 120.570 -0.041 0.000 4.139 428 I HA 0.147 4.318 4.170 0.001 0.000 0.320 428 I C 1.023 177.154 176.117 0.024 0.000 1.290 428 I CA -0.194 61.094 61.300 -0.019 0.000 1.253 428 I CB -0.040 37.965 38.000 0.008 0.000 1.122 428 I HN -0.126 nan 8.210 nan 0.000 0.421 429 N N 2.327 121.025 118.700 -0.003 0.000 2.142 429 N HA -0.158 4.583 4.740 0.001 0.000 0.186 429 N C 1.380 176.876 175.510 -0.022 0.000 1.023 429 N CA 1.800 54.844 53.050 -0.011 0.000 0.852 429 N CB -0.323 38.132 38.487 -0.054 0.000 0.998 429 N HN 0.383 nan 8.380 nan 0.000 0.424 430 D N 0.102 120.478 120.400 -0.041 0.000 2.097 430 D HA -0.071 4.570 4.640 0.001 0.000 0.195 430 D C -0.657 175.651 176.300 0.014 0.000 0.989 430 D CA 1.188 55.164 54.000 -0.040 0.000 0.827 430 D CB -1.496 39.274 40.800 -0.051 0.000 0.966 430 D HN 0.285 nan 8.370 nan 0.000 0.456 431 P HA -0.059 nan 4.420 nan 0.000 0.217 431 P C 1.813 179.323 177.300 0.350 0.000 1.150 431 P CA 0.709 63.845 63.100 0.060 0.000 0.832 431 P CB 0.032 31.604 31.700 -0.213 0.000 0.787 432 L N -1.931 119.512 121.223 0.367 0.000 1.994 432 L HA -0.188 4.152 4.340 0.001 0.000 0.208 432 L C 2.574 179.550 176.870 0.177 0.000 1.071 432 L CA 1.689 56.721 54.840 0.320 0.000 0.745 432 L CB -0.766 41.404 42.059 0.185 0.000 0.892 432 L HN -0.017 nan 8.230 nan 0.000 0.431 433 M N -0.606 119.058 119.600 0.105 0.000 2.117 433 M HA -0.249 4.232 4.480 0.001 0.000 0.262 433 M C 2.400 178.781 176.300 0.135 0.000 1.065 433 M CA 1.685 57.038 55.300 0.089 0.000 1.114 433 M CB -0.374 32.182 32.600 -0.073 0.000 1.361 433 M HN 0.159 nan 8.290 nan 0.000 0.408 434 K N 0.616 121.087 120.400 0.118 0.000 2.009 434 K HA -0.259 4.061 4.320 0.001 0.000 0.210 434 K C 1.862 178.546 176.600 0.140 0.000 1.049 434 K CA 2.039 58.394 56.287 0.114 0.000 0.929 434 K CB -0.059 32.495 32.500 0.091 0.000 0.714 434 K HN 0.114 nan 8.250 nan 0.000 0.440 435 E N 0.815 121.131 120.200 0.193 0.000 2.051 435 E HA -0.159 4.191 4.350 0.001 0.000 0.192 435 E C 1.981 178.710 176.600 0.215 0.000 0.991 435 E CA 1.381 57.897 56.400 0.193 0.000 0.799 435 E CB -0.211 29.628 29.700 0.231 0.000 0.748 435 E HN 0.375 nan 8.360 nan 0.000 0.449 436 L N 0.304 121.661 121.223 0.224 0.000 2.083 436 L HA -0.153 4.187 4.340 0.001 0.000 0.209 436 L C 2.693 179.709 176.870 0.243 0.000 1.083 436 L CA 1.634 56.638 54.840 0.275 0.000 0.752 436 L CB -0.461 41.703 42.059 0.174 0.000 0.899 436 L HN 0.154 nan 8.230 nan 0.000 0.433 437 K N 0.547 121.058 120.400 0.184 0.000 1.980 437 K HA -0.160 4.160 4.320 0.001 0.000 0.208 437 K C 1.957 178.613 176.600 0.093 0.000 1.043 437 K CA 1.401 57.775 56.287 0.144 0.000 0.938 437 K CB -0.015 32.574 32.500 0.149 0.000 0.724 437 K HN 0.239 nan 8.250 nan 0.000 0.438 438 E N 0.308 120.550 120.200 0.070 0.000 2.077 438 E HA -0.197 4.153 4.350 0.001 0.000 0.193 438 E C 2.013 178.586 176.600 -0.045 0.000 0.989 438 E CA 1.232 57.644 56.400 0.021 0.000 0.800 438 E CB 0.084 29.798 29.700 0.023 0.000 0.746 438 E HN 0.245 nan 8.360 nan 0.000 0.452 439 K N -0.528 119.807 120.400 -0.108 0.000 2.284 439 K HA -0.012 4.308 4.320 0.001 0.000 0.198 439 K C 0.768 177.024 176.600 -0.574 0.000 1.048 439 K CA 0.599 56.661 56.287 -0.375 0.000 0.987 439 K CB 0.384 32.556 32.500 -0.546 0.000 0.800 439 K HN 0.112 nan 8.250 nan 0.000 0.486 440 Y N -1.415 118.908 120.300 0.039 0.000 2.527 440 Y HA 0.276 4.827 4.550 0.001 0.000 0.247 440 Y C 0.977 176.902 175.900 0.040 0.000 1.138 440 Y CA -0.010 58.115 58.100 0.042 0.000 1.228 440 Y CB 1.644 40.129 38.460 0.042 0.000 1.252 440 Y HN 0.165 nan 8.280 nan 0.000 0.531 441 G N 1.542 110.425 108.800 0.139 0.000 2.153 441 G HA2 -0.309 3.652 3.960 0.001 0.000 0.252 441 G HA3 -0.309 3.652 3.960 0.001 0.000 0.252 441 G C -0.050 174.911 174.900 0.102 0.000 0.994 441 G CA 0.140 45.299 45.100 0.099 0.000 0.698 441 G HN 0.339 nan 8.290 nan 0.000 0.521 442 I N 1.233 121.884 120.570 0.134 0.000 2.325 442 I HA 0.563 4.733 4.170 0.001 0.000 0.291 442 I C 0.436 176.599 176.117 0.078 0.000 1.019 442 I CA -0.127 61.227 61.300 0.091 0.000 1.302 442 I CB 1.001 39.060 38.000 0.098 0.000 1.401 442 I HN 0.541 nan 8.210 nan 0.000 0.485 443 E N 4.798 124.981 120.200 -0.029 0.000 2.403 443 E HA 0.378 4.728 4.350 0.001 0.000 0.280 443 E C -1.926 174.419 176.600 -0.425 0.000 1.101 443 E CA -0.975 55.310 56.400 -0.190 0.000 0.856 443 E CB 1.227 30.914 29.700 -0.021 0.000 1.303 443 E HN 0.404 nan 8.360 nan 0.000 0.441 444 C N 1.237 119.951 119.300 -0.976 0.000 2.329 444 C HA 0.511 4.971 4.460 0.001 0.000 0.329 444 C C -0.371 174.442 174.990 -0.294 0.000 1.275 444 C CA -0.553 58.104 59.018 -0.602 0.000 1.726 444 C CB 0.212 27.555 27.740 -0.662 0.000 2.291 444 C HN 0.494 nan 8.230 nan 0.000 0.514 445 K N 2.508 122.854 120.400 -0.089 0.000 2.211 445 K HA 0.350 4.670 4.320 0.001 0.000 0.275 445 K C -0.031 176.608 176.600 0.066 0.000 1.024 445 K CA -0.078 56.212 56.287 0.006 0.000 0.887 445 K CB 1.236 33.749 32.500 0.022 0.000 1.084 445 K HN 0.679 nan 8.250 nan 0.000 0.463 446 E N 2.200 122.451 120.200 0.085 0.000 2.349 446 E HA 0.228 4.578 4.350 0.001 0.000 0.262 446 E C -0.577 176.078 176.600 0.092 0.000 1.088 446 E CA -0.392 56.071 56.400 0.105 0.000 0.899 446 E CB 1.141 30.891 29.700 0.082 0.000 1.044 446 E HN 0.306 nan 8.360 nan 0.000 0.420 447 K N 0.621 121.084 120.400 0.104 0.000 2.600 447 K HA 0.162 4.482 4.320 0.001 0.000 0.262 447 K C -1.891 174.769 176.600 0.100 0.000 0.935 447 K CA -0.451 55.892 56.287 0.093 0.000 0.866 447 K CB 1.530 34.091 32.500 0.102 0.000 1.354 447 K HN 0.276 nan 8.250 nan 0.000 0.419 448 V N 4.817 124.778 119.914 0.079 0.000 2.389 448 V HA 0.085 4.205 4.120 0.001 0.000 0.264 448 V C 1.049 177.192 176.094 0.082 0.000 1.049 448 V CA -0.328 62.019 62.300 0.079 0.000 0.932 448 V CB 1.083 32.941 31.823 0.058 0.000 1.011 448 V HN 0.682 nan 8.190 nan 0.000 0.475 449 V N 3.919 123.889 119.914 0.095 0.000 3.052 449 V HA 0.374 4.495 4.120 0.001 0.000 0.254 449 V C 0.911 177.050 176.094 0.075 0.000 1.100 449 V CA 1.462 63.817 62.300 0.091 0.000 1.112 449 V CB -0.169 31.716 31.823 0.104 0.000 0.738 449 V HN 0.974 nan 8.190 nan 0.000 0.469 450 A N 0.000 122.862 122.820 0.071 0.000 2.254 450 A HA 0.000 4.320 4.320 0.001 0.000 0.244 450 A CA 0.000 52.072 52.037 0.058 0.000 0.836 450 A CB 0.000 19.033 19.000 0.054 0.000 0.831 450 A HN 0.000 nan 8.150 nan 0.000 0.486