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 1ff9_1_A DATA FIRST_RESID 2 DATA SEQUENCE ATKSVLMLGS GFVTRPTLDV LTDSGIKVTV ACRTLESAKK LSAGVQHSTP DATA SEQUENCE ISLDVNDDAA LDAEVAKHDL VISLIPXXFH 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 0.000 177.587 177.584 0.006 0.000 1.274 2 A CA 0.000 52.042 52.037 0.009 0.000 0.836 2 A CB 0.000 19.007 19.000 0.012 0.000 0.831 3 T N 3.510 118.062 114.554 -0.003 0.000 2.800 3 T HA 0.152 4.502 4.350 0.001 0.000 0.266 3 T C 0.358 175.059 174.700 0.001 0.000 0.939 3 T CA 0.396 62.487 62.100 -0.015 0.000 1.199 3 T CB -0.161 68.692 68.868 -0.026 0.000 0.899 3 T HN 0.266 nan 8.240 nan 0.000 0.555 4 K N 2.635 123.040 120.400 0.008 0.000 2.258 4 K HA 0.358 4.679 4.320 0.001 0.000 0.264 4 K C 0.660 177.283 176.600 0.038 0.000 1.007 4 K CA -0.241 56.065 56.287 0.032 0.000 0.941 4 K CB 0.872 33.395 32.500 0.039 0.000 0.966 4 K HN 0.669 nan 8.250 nan 0.000 0.480 5 S N -0.651 115.096 115.700 0.078 0.000 2.570 5 S HA 0.672 5.143 4.470 0.001 0.000 0.286 5 S C -0.705 173.966 174.600 0.118 0.000 1.099 5 S CA -0.853 57.416 58.200 0.116 0.000 0.913 5 S CB 1.648 64.982 63.200 0.224 0.000 1.085 5 S HN 0.169 nan 8.310 nan 0.000 0.480 6 V N 2.194 122.115 119.914 0.012 0.000 2.876 6 V HA 0.598 4.718 4.120 0.001 0.000 0.312 6 V C -1.138 174.769 176.094 -0.312 0.000 1.085 6 V CA -0.841 61.421 62.300 -0.064 0.000 0.945 6 V CB 1.819 33.622 31.823 -0.033 0.000 1.017 6 V HN 0.943 nan 8.190 nan 0.000 0.428 7 L N 4.800 125.839 121.223 -0.307 0.000 2.265 7 L HA 0.631 4.972 4.340 0.001 0.000 0.289 7 L C -0.385 176.396 176.870 -0.149 0.000 1.033 7 L CA 0.054 54.675 54.840 -0.365 0.000 0.814 7 L CB 0.982 42.919 42.059 -0.204 0.000 1.203 7 L HN 0.798 nan 8.230 nan 0.000 0.423 8 M N 6.135 125.658 119.600 -0.129 0.000 2.129 8 M HA 0.453 4.934 4.480 0.001 0.000 0.348 8 M C -1.611 174.659 176.300 -0.050 0.000 1.116 8 M CA -0.440 54.819 55.300 -0.068 0.000 1.022 8 M CB 0.791 33.357 32.600 -0.058 0.000 1.599 8 M HN 0.562 nan 8.290 nan 0.000 0.449 9 L N 5.319 126.525 121.223 -0.029 0.000 2.287 9 L HA 0.873 5.214 4.340 0.001 0.000 0.287 9 L C 0.111 176.976 176.870 -0.008 0.000 1.022 9 L CA -0.636 54.189 54.840 -0.025 0.000 0.814 9 L CB 1.419 43.464 42.059 -0.023 0.000 1.217 9 L HN 0.964 nan 8.230 nan 0.000 0.420 10 G N 1.204 110.000 108.800 -0.008 0.000 2.312 10 G HA2 0.107 4.068 3.960 0.001 0.000 0.322 10 G HA3 0.107 4.068 3.960 0.001 0.000 0.322 10 G C -0.562 174.349 174.900 0.019 0.000 1.645 10 G CA -0.373 44.734 45.100 0.013 0.000 0.919 10 G HN 0.549 nan 8.290 nan 0.000 0.699 11 S N 0.533 116.254 115.700 0.036 0.000 2.256 11 S HA 0.730 5.200 4.470 0.001 0.000 0.210 11 S C 0.749 175.395 174.600 0.076 0.000 1.329 11 S CA 0.427 58.655 58.200 0.047 0.000 1.267 11 S CB 0.805 64.029 63.200 0.041 0.000 1.086 11 S HN 1.855 nan 8.310 nan 0.000 0.468 12 G N 0.348 109.200 108.800 0.087 0.000 3.211 12 G HA2 0.565 4.526 3.960 0.001 0.000 0.262 12 G HA3 0.565 4.526 3.960 0.001 0.000 0.262 12 G C -0.021 175.002 174.900 0.204 0.000 1.352 12 G CA -0.933 44.252 45.100 0.142 0.000 1.004 12 G HN 0.148 nan 8.290 nan 0.000 0.559 13 F N 0.519 120.495 119.950 0.044 0.000 2.043 13 F HA -0.194 4.333 4.527 0.001 0.000 0.297 13 F C 2.909 178.699 175.800 -0.016 0.000 1.118 13 F CA 2.465 60.486 58.000 0.034 0.000 1.202 13 F CB -0.380 38.663 39.000 0.072 0.000 0.965 13 F HN 0.158 nan 8.300 nan 0.000 0.482 14 V N -2.479 117.490 119.914 0.092 0.000 2.809 14 V HA -0.158 3.963 4.120 0.001 0.000 0.256 14 V C 1.948 177.978 176.094 -0.107 0.000 1.080 14 V CA 2.064 64.318 62.300 -0.076 0.000 1.102 14 V CB -1.246 30.548 31.823 -0.048 0.000 0.705 14 V HN 0.380 nan 8.190 nan 0.000 0.475 15 T N 0.640 115.169 114.554 -0.042 0.000 2.653 15 T HA -0.277 4.073 4.350 0.001 0.000 0.268 15 T C 1.907 176.563 174.700 -0.074 0.000 1.035 15 T CA 2.482 64.555 62.100 -0.045 0.000 1.154 15 T CB -0.446 68.420 68.868 -0.004 0.000 0.862 15 T HN 0.625 nan 8.240 nan 0.000 0.441 16 R N 0.988 121.443 120.500 -0.074 0.000 2.097 16 R HA -0.126 4.215 4.340 0.001 0.000 0.236 16 R C -0.725 175.503 176.300 -0.121 0.000 1.135 16 R CA 1.864 57.934 56.100 -0.050 0.000 0.934 16 R CB -1.139 29.170 30.300 0.014 0.000 0.846 16 R HN 0.312 nan 8.270 nan 0.000 0.431 17 P HA -0.088 nan 4.420 nan 0.000 0.216 17 P C 0.934 178.055 177.300 -0.298 0.000 1.150 17 P CA 1.742 64.466 63.100 -0.625 0.000 0.837 17 P CB -0.050 31.045 31.700 -1.008 0.000 0.786 18 T N -0.138 114.276 114.554 -0.233 0.000 2.708 18 T HA -0.148 4.203 4.350 0.001 0.000 0.266 18 T C 1.681 176.327 174.700 -0.089 0.000 1.037 18 T CA 1.038 63.044 62.100 -0.156 0.000 1.146 18 T CB -0.970 67.823 68.868 -0.126 0.000 0.865 18 T HN 0.000 nan 8.240 nan 0.000 0.435 19 L N 1.641 122.827 121.223 -0.062 0.000 2.017 19 L HA -0.100 4.241 4.340 0.001 0.000 0.208 19 L C 1.901 178.779 176.870 0.013 0.000 1.073 19 L CA 1.908 56.737 54.840 -0.018 0.000 0.745 19 L CB -0.794 41.261 42.059 -0.006 0.000 0.894 19 L HN 0.075 nan 8.230 nan 0.000 0.432 20 D N -0.760 119.658 120.400 0.029 0.000 2.092 20 D HA -0.184 4.457 4.640 0.001 0.000 0.193 20 D C 2.336 178.680 176.300 0.075 0.000 0.994 20 D CA 1.817 55.866 54.000 0.080 0.000 0.828 20 D CB -0.475 40.430 40.800 0.175 0.000 0.963 20 D HN 0.262 nan 8.370 nan 0.000 0.450 21 V N 1.000 120.939 119.914 0.042 0.000 2.332 21 V HA -0.220 3.901 4.120 0.001 0.000 0.248 21 V C 2.617 178.737 176.094 0.044 0.000 1.055 21 V CA 1.204 63.535 62.300 0.052 0.000 1.038 21 V CB -0.453 31.355 31.823 -0.026 0.000 0.651 21 V HN 0.201 nan 8.190 nan 0.000 0.450 22 L N 0.318 121.550 121.223 0.014 0.000 2.005 22 L HA -0.146 4.195 4.340 0.001 0.000 0.207 22 L C 2.842 179.739 176.870 0.045 0.000 1.072 22 L CA 2.100 56.950 54.840 0.015 0.000 0.744 22 L CB -1.276 40.780 42.059 -0.005 0.000 0.895 22 L HN 0.556 nan 8.230 nan 0.000 0.433 23 T N -3.978 110.618 114.554 0.071 0.000 2.833 23 T HA -0.171 4.180 4.350 0.001 0.000 0.269 23 T C 1.428 176.232 174.700 0.173 0.000 1.054 23 T CA 1.258 63.442 62.100 0.140 0.000 1.135 23 T CB -0.394 68.561 68.868 0.145 0.000 0.869 23 T HN 0.168 nan 8.240 nan 0.000 0.466 24 D N 1.338 121.808 120.400 0.118 0.000 2.310 24 D HA 0.045 4.686 4.640 0.001 0.000 0.212 24 D C 1.765 178.120 176.300 0.092 0.000 0.965 24 D CA 0.625 54.691 54.000 0.110 0.000 0.879 24 D CB -0.197 40.662 40.800 0.098 0.000 0.921 24 D HN 0.421 nan 8.370 nan 0.000 0.510 25 S N -1.155 114.588 115.700 0.072 0.000 2.556 25 S HA 0.309 4.780 4.470 0.001 0.000 0.216 25 S C 1.534 176.141 174.600 0.011 0.000 0.970 25 S CA 0.389 58.616 58.200 0.044 0.000 0.912 25 S CB 0.943 64.166 63.200 0.039 0.000 0.790 25 S HN 0.388 nan 8.310 nan 0.000 0.504 26 G N 1.680 110.474 108.800 -0.009 0.000 2.176 26 G HA2 -0.231 3.730 3.960 0.001 0.000 0.253 26 G HA3 -0.231 3.730 3.960 0.001 0.000 0.253 26 G C 0.049 174.824 174.900 -0.208 0.000 0.979 26 G CA -0.285 44.718 45.100 -0.162 0.000 0.641 26 G HN 0.510 nan 8.290 nan 0.000 0.530 27 I N 1.352 121.869 120.570 -0.089 0.000 2.371 27 I HA 0.248 4.419 4.170 0.001 0.000 0.290 27 I C 0.769 176.862 176.117 -0.040 0.000 1.028 27 I CA -0.338 60.930 61.300 -0.054 0.000 1.345 27 I CB 0.961 38.955 38.000 -0.009 0.000 1.407 27 I HN -0.033 nan 8.210 nan 0.000 0.501 28 K N 5.330 125.710 120.400 -0.033 0.000 2.249 28 K HA 0.518 4.838 4.320 0.001 0.000 0.280 28 K C -0.959 175.657 176.600 0.025 0.000 1.033 28 K CA -0.446 55.857 56.287 0.026 0.000 0.946 28 K CB 1.571 34.096 32.500 0.042 0.000 1.005 28 K HN 0.312 nan 8.250 nan 0.000 0.469 29 V N 2.183 122.112 119.914 0.025 0.000 2.577 29 V HA 0.204 4.325 4.120 0.001 0.000 0.303 29 V C -0.229 175.837 176.094 -0.046 0.000 1.042 29 V CA -0.986 61.294 62.300 -0.033 0.000 0.872 29 V CB 1.805 33.615 31.823 -0.022 0.000 0.998 29 V HN 0.928 nan 8.190 nan 0.000 0.423 30 T N 1.766 116.237 114.554 -0.138 0.000 2.743 30 T HA 0.639 4.990 4.350 0.001 0.000 0.292 30 T C -0.464 174.172 174.700 -0.106 0.000 0.972 30 T CA -0.594 61.446 62.100 -0.100 0.000 0.967 30 T CB 1.160 69.968 68.868 -0.101 0.000 0.926 30 T HN 0.296 nan 8.240 nan 0.000 0.459 31 V N 3.480 123.364 119.914 -0.049 0.000 2.408 31 V HA 0.617 4.737 4.120 0.001 0.000 0.267 31 V C 0.652 176.728 176.094 -0.030 0.000 1.047 31 V CA -0.680 61.597 62.300 -0.038 0.000 0.937 31 V CB 0.221 32.034 31.823 -0.016 0.000 0.999 31 V HN 1.183 nan 8.190 nan 0.000 0.472 32 A N 5.035 127.833 122.820 -0.037 0.000 2.303 32 A HA 0.752 5.072 4.320 0.001 0.000 0.320 32 A C -0.388 177.177 177.584 -0.031 0.000 1.192 32 A CA -0.336 51.682 52.037 -0.031 0.000 0.821 32 A CB 0.910 19.888 19.000 -0.038 0.000 1.188 32 A HN 0.833 nan 8.150 nan 0.000 0.492 33 C N 0.709 119.994 119.300 -0.025 0.000 3.044 33 C HA 0.491 4.952 4.460 0.001 0.000 0.315 33 C C 1.819 176.791 174.990 -0.031 0.000 1.320 33 C CA -0.780 58.224 59.018 -0.024 0.000 1.582 33 C CB 1.865 29.602 27.740 -0.004 0.000 2.039 33 C HN 1.103 nan 8.230 nan 0.000 0.466 34 R N 0.100 120.580 120.500 -0.034 0.000 2.091 34 R HA -0.042 4.298 4.340 0.001 0.000 0.238 34 R C 0.425 176.715 176.300 -0.017 0.000 1.136 34 R CA 1.122 57.201 56.100 -0.035 0.000 0.959 34 R CB -0.433 29.851 30.300 -0.027 0.000 0.856 34 R HN 0.686 nan 8.270 nan 0.000 0.437 35 T N 0.965 115.516 114.554 -0.006 0.000 2.867 35 T HA 0.150 4.500 4.350 0.001 0.000 0.282 35 T C 0.778 175.480 174.700 0.003 0.000 1.000 35 T CA -0.606 61.495 62.100 0.001 0.000 1.042 35 T CB 2.029 70.902 68.868 0.009 0.000 0.973 35 T HN -0.034 nan 8.240 nan 0.000 0.465 36 L N 3.016 124.241 121.223 0.004 0.000 2.093 36 L HA 0.023 4.363 4.340 0.001 0.000 0.208 36 L C 2.135 179.011 176.870 0.010 0.000 1.085 36 L CA 1.802 56.646 54.840 0.006 0.000 0.755 36 L CB -0.760 41.303 42.059 0.007 0.000 0.904 36 L HN 0.721 nan 8.230 nan 0.000 0.435 37 E N -0.557 119.650 120.200 0.012 0.000 2.023 37 E HA -0.224 4.127 4.350 0.001 0.000 0.196 37 E C 2.069 178.681 176.600 0.019 0.000 1.003 37 E CA 1.708 58.118 56.400 0.016 0.000 0.809 37 E CB -0.363 29.348 29.700 0.017 0.000 0.755 37 E HN 0.517 nan 8.360 nan 0.000 0.449 38 S N 1.172 116.884 115.700 0.020 0.000 2.372 38 S HA -0.264 4.207 4.470 0.001 0.000 0.227 38 S C 2.187 176.800 174.600 0.022 0.000 1.044 38 S CA 1.313 59.528 58.200 0.025 0.000 1.050 38 S CB -0.387 62.827 63.200 0.024 0.000 0.901 38 S HN 0.433 nan 8.310 nan 0.000 0.447 39 A N 1.664 124.492 122.820 0.014 0.000 1.898 39 A HA -0.081 4.239 4.320 0.001 0.000 0.216 39 A C 2.077 179.669 177.584 0.014 0.000 1.181 39 A CA 1.421 53.464 52.037 0.011 0.000 0.620 39 A CB -0.462 18.541 19.000 0.004 0.000 0.819 39 A HN 0.451 nan 8.150 nan 0.000 0.442 40 K N -0.099 120.310 120.400 0.015 0.000 2.063 40 K HA -0.210 4.111 4.320 0.001 0.000 0.208 40 K C 2.190 178.801 176.600 0.018 0.000 1.048 40 K CA 1.740 58.036 56.287 0.015 0.000 0.928 40 K CB -0.165 32.344 32.500 0.015 0.000 0.713 40 K HN 0.566 nan 8.250 nan 0.000 0.442 41 K N 1.539 121.953 120.400 0.023 0.000 1.965 41 K HA -0.143 4.178 4.320 0.001 0.000 0.218 41 K C 1.696 178.314 176.600 0.030 0.000 1.048 41 K CA 1.424 57.728 56.287 0.028 0.000 0.960 41 K CB -0.266 32.255 32.500 0.036 0.000 0.732 41 K HN 0.046 nan 8.250 nan 0.000 0.444 42 L N 1.114 122.356 121.223 0.032 0.000 2.814 42 L HA -0.064 4.276 4.340 0.001 0.000 0.248 42 L C 1.798 178.682 176.870 0.023 0.000 1.169 42 L CA 0.464 55.323 54.840 0.031 0.000 0.872 42 L CB -0.194 41.883 42.059 0.030 0.000 1.029 42 L HN 0.287 nan 8.230 nan 0.000 0.452 43 S N -1.110 114.602 115.700 0.020 0.000 2.744 43 S HA 0.321 4.792 4.470 0.001 0.000 0.265 43 S C 0.850 175.458 174.600 0.014 0.000 1.065 43 S CA 0.095 58.304 58.200 0.016 0.000 1.191 43 S CB 0.317 63.524 63.200 0.013 0.000 1.150 43 S HN 0.264 nan 8.310 nan 0.000 0.646 44 A N 0.840 123.669 122.820 0.015 0.000 2.548 44 A HA 0.478 4.798 4.320 0.001 0.000 0.247 44 A C 1.578 179.166 177.584 0.007 0.000 1.067 44 A CA 0.763 52.807 52.037 0.011 0.000 0.757 44 A CB -1.110 17.898 19.000 0.013 0.000 0.996 44 A HN 1.550 nan 8.150 nan 0.000 0.504 45 G N 1.160 109.960 108.800 -0.000 0.000 2.184 45 G HA2 -0.197 3.764 3.960 0.001 0.000 0.264 45 G HA3 -0.197 3.764 3.960 0.001 0.000 0.264 45 G C 0.231 175.123 174.900 -0.013 0.000 0.975 45 G CA 0.289 45.385 45.100 -0.007 0.000 0.642 45 G HN 1.491 nan 8.290 nan 0.000 0.536 46 V N 3.146 123.055 119.914 -0.008 0.000 2.385 46 V HA 0.327 4.448 4.120 0.001 0.000 0.269 46 V C 0.863 176.938 176.094 -0.033 0.000 1.043 46 V CA -0.852 61.443 62.300 -0.009 0.000 0.906 46 V CB 1.471 33.302 31.823 0.013 0.000 0.995 46 V HN 0.411 nan 8.190 nan 0.000 0.467 47 Q N 3.738 123.487 119.800 -0.084 0.000 2.428 47 Q HA 0.022 4.363 4.340 0.001 0.000 0.276 47 Q C 0.787 176.702 176.000 -0.141 0.000 1.059 47 Q CA 0.315 55.983 55.803 -0.225 0.000 0.923 47 Q CB 0.052 28.551 28.738 -0.398 0.000 1.283 47 Q HN 0.853 nan 8.270 nan 0.000 0.447 48 H N -2.055 117.026 119.070 0.017 0.000 2.921 48 H HA -0.156 4.401 4.556 0.001 0.000 0.281 48 H C -0.086 175.251 175.328 0.015 0.000 1.165 48 H CA 1.101 57.160 56.048 0.018 0.000 1.151 48 H CB -2.017 27.757 29.762 0.020 0.000 1.311 48 H HN 0.607 nan 8.280 nan 0.000 0.361 49 S N -0.657 115.096 115.700 0.089 0.000 2.568 49 S HA 0.776 5.247 4.470 0.001 0.000 0.302 49 S C 0.200 174.824 174.600 0.040 0.000 1.082 49 S CA -0.394 57.839 58.200 0.055 0.000 1.009 49 S CB 3.677 66.897 63.200 0.033 0.000 1.069 49 S HN 0.194 nan 8.310 nan 0.000 0.500 50 T N 3.474 118.046 114.554 0.030 0.000 2.991 50 T HA 0.599 4.950 4.350 0.001 0.000 0.303 50 T C -3.054 171.655 174.700 0.016 0.000 1.015 50 T CA -0.917 61.200 62.100 0.029 0.000 1.007 50 T CB 2.043 70.939 68.868 0.046 0.000 1.034 50 T HN 0.608 nan 8.240 nan 0.000 0.446 51 P HA 0.732 nan 4.420 nan 0.000 0.293 51 P C -1.001 176.305 177.300 0.011 0.000 1.291 51 P CA -0.780 62.325 63.100 0.009 0.000 0.867 51 P CB 1.389 33.095 31.700 0.010 0.000 1.074 52 I N -1.961 118.612 120.570 0.006 0.000 3.102 52 I HA 0.588 4.759 4.170 0.001 0.000 0.310 52 I C -0.972 175.144 176.117 -0.000 0.000 1.246 52 I CA -1.122 60.183 61.300 0.008 0.000 0.979 52 I CB 2.248 40.258 38.000 0.016 0.000 1.267 52 I HN 0.202 nan 8.210 nan 0.000 0.451 53 S N 3.247 118.946 115.700 -0.001 0.000 2.489 53 S HA 0.825 5.295 4.470 0.001 0.000 0.291 53 S C -0.985 173.606 174.600 -0.014 0.000 1.151 53 S CA -0.406 57.788 58.200 -0.009 0.000 1.082 53 S CB 1.081 64.278 63.200 -0.006 0.000 1.019 53 S HN 0.667 nan 8.310 nan 0.000 0.492 54 L N 3.841 125.046 121.223 -0.029 0.000 2.513 54 L HA 0.550 4.891 4.340 0.001 0.000 0.261 54 L C -1.715 175.114 176.870 -0.068 0.000 0.945 54 L CA -0.286 54.531 54.840 -0.038 0.000 0.848 54 L CB 2.279 44.318 42.059 -0.034 0.000 1.334 54 L HN 0.702 nan 8.230 nan 0.000 0.407 55 D N 3.388 123.747 120.400 -0.069 0.000 2.456 55 D HA 0.243 4.884 4.640 0.001 0.000 0.219 55 D C 0.918 177.139 176.300 -0.131 0.000 1.126 55 D CA -0.158 53.783 54.000 -0.099 0.000 0.890 55 D CB 1.302 42.063 40.800 -0.065 0.000 1.025 55 D HN 0.373 nan 8.370 nan 0.000 0.511 56 V N 4.087 123.869 119.914 -0.220 0.000 2.568 56 V HA -0.199 3.921 4.120 0.001 0.000 0.253 56 V C 2.143 178.112 176.094 -0.209 0.000 1.072 56 V CA 1.439 63.588 62.300 -0.251 0.000 1.084 56 V CB -0.747 30.818 31.823 -0.430 0.000 0.676 56 V HN 0.681 nan 8.190 nan 0.000 0.469 57 N N -0.278 118.300 118.700 -0.204 0.000 2.494 57 N HA -0.104 4.637 4.740 0.001 0.000 0.182 57 N C 0.714 176.209 175.510 -0.024 0.000 1.076 57 N CA 0.057 53.067 53.050 -0.067 0.000 0.908 57 N CB 0.121 38.604 38.487 -0.006 0.000 0.967 57 N HN 0.388 nan 8.380 nan 0.000 0.449 58 D N 1.233 121.609 120.400 -0.041 0.000 2.402 58 D HA 0.004 4.645 4.640 0.001 0.000 0.235 58 D C 0.202 176.493 176.300 -0.015 0.000 1.226 58 D CA -0.208 53.780 54.000 -0.020 0.000 0.918 58 D CB 0.704 41.490 40.800 -0.024 0.000 1.043 58 D HN 0.061 nan 8.370 nan 0.000 0.506 59 D N 2.871 123.270 120.400 -0.002 0.000 2.133 59 D HA -0.215 4.426 4.640 0.001 0.000 0.192 59 D C 1.845 178.145 176.300 -0.000 0.000 1.001 59 D CA 1.798 55.800 54.000 0.003 0.000 0.844 59 D CB -0.048 40.758 40.800 0.010 0.000 0.944 59 D HN 0.550 nan 8.370 nan 0.000 0.447 60 A N 0.578 123.397 122.820 -0.001 0.000 1.902 60 A HA 0.004 4.324 4.320 0.001 0.000 0.217 60 A C 2.278 179.859 177.584 -0.005 0.000 1.181 60 A CA 2.238 54.274 52.037 -0.002 0.000 0.623 60 A CB -0.778 18.221 19.000 -0.002 0.000 0.818 60 A HN 0.247 nan 8.150 nan 0.000 0.443 61 A N -0.681 122.135 122.820 -0.008 0.000 1.930 61 A HA 0.031 4.352 4.320 0.001 0.000 0.217 61 A C 2.116 179.695 177.584 -0.008 0.000 1.175 61 A CA 1.626 53.658 52.037 -0.009 0.000 0.627 61 A CB -0.565 18.426 19.000 -0.015 0.000 0.815 61 A HN 0.597 nan 8.150 nan 0.000 0.443 62 L N 0.168 121.384 121.223 -0.011 0.000 2.017 62 L HA -0.155 4.186 4.340 0.001 0.000 0.208 62 L C 1.700 178.573 176.870 0.006 0.000 1.073 62 L CA 2.522 57.357 54.840 -0.007 0.000 0.745 62 L CB -0.716 41.334 42.059 -0.014 0.000 0.894 62 L HN 0.322 nan 8.230 nan 0.000 0.432 63 D N -0.216 120.186 120.400 0.003 0.000 2.123 63 D HA -0.187 4.454 4.640 0.001 0.000 0.196 63 D C 2.220 178.520 176.300 -0.000 0.000 0.992 63 D CA 1.578 55.580 54.000 0.004 0.000 0.833 63 D CB -0.276 40.524 40.800 0.000 0.000 0.954 63 D HN 0.493 nan 8.370 nan 0.000 0.455 64 A N 0.466 123.284 122.820 -0.003 0.000 1.883 64 A HA -0.226 4.095 4.320 0.001 0.000 0.217 64 A C 2.163 179.742 177.584 -0.009 0.000 1.186 64 A CA 1.989 54.020 52.037 -0.009 0.000 0.624 64 A CB -0.545 18.450 19.000 -0.007 0.000 0.822 64 A HN 0.164 nan 8.150 nan 0.000 0.444 65 E N -0.358 119.851 120.200 0.015 0.000 2.107 65 E HA -0.061 4.290 4.350 0.001 0.000 0.191 65 E C 1.829 178.485 176.600 0.093 0.000 0.982 65 E CA 1.192 57.624 56.400 0.053 0.000 0.809 65 E CB -0.337 29.412 29.700 0.080 0.000 0.756 65 E HN 0.220 nan 8.360 nan 0.000 0.459 66 V N 0.927 120.887 119.914 0.076 0.000 2.332 66 V HA -0.273 3.847 4.120 0.001 0.000 0.248 66 V C 2.332 178.449 176.094 0.038 0.000 1.055 66 V CA 1.825 64.181 62.300 0.094 0.000 1.038 66 V CB -0.928 30.924 31.823 0.049 0.000 0.651 66 V HN 0.441 nan 8.190 nan 0.000 0.450 67 A N -0.424 122.386 122.820 -0.016 0.000 2.070 67 A HA -0.215 4.105 4.320 0.001 0.000 0.220 67 A C 2.145 179.657 177.584 -0.120 0.000 1.159 67 A CA 1.613 53.619 52.037 -0.053 0.000 0.656 67 A CB -0.410 18.562 19.000 -0.046 0.000 0.800 67 A HN 0.592 nan 8.150 nan 0.000 0.453 68 K N -0.844 119.417 120.400 -0.231 0.000 2.525 68 K HA 0.074 4.395 4.320 0.001 0.000 0.192 68 K C -0.340 175.838 176.600 -0.703 0.000 1.029 68 K CA 0.397 56.413 56.287 -0.451 0.000 1.029 68 K CB -0.028 32.154 32.500 -0.530 0.000 0.814 68 K HN 0.739 nan 8.250 nan 0.000 0.503 69 H N -1.325 117.744 119.070 -0.002 0.000 2.855 69 H HA 0.194 4.751 4.556 0.001 0.000 0.363 69 H C 0.005 175.334 175.328 0.002 0.000 1.185 69 H CA -0.900 55.150 56.048 0.004 0.000 1.174 69 H CB 1.497 31.264 29.762 0.008 0.000 1.857 69 H HN -0.122 nan 8.280 nan 0.000 0.565 70 D N 0.125 120.612 120.400 0.146 0.000 2.333 70 D HA 0.033 4.673 4.640 0.001 0.000 0.208 70 D C -0.212 176.154 176.300 0.111 0.000 0.984 70 D CA 0.815 54.871 54.000 0.093 0.000 0.873 70 D CB 0.783 41.645 40.800 0.103 0.000 0.935 70 D HN 0.001 nan 8.370 nan 0.000 0.521 71 L N 0.337 121.637 121.223 0.129 0.000 2.556 71 L HA 0.305 4.646 4.340 0.001 0.000 0.257 71 L C -1.817 175.103 176.870 0.083 0.000 0.955 71 L CA -0.959 53.954 54.840 0.122 0.000 0.850 71 L CB 2.134 44.280 42.059 0.145 0.000 1.398 71 L HN -0.344 nan 8.230 nan 0.000 0.412 72 V N 5.040 124.997 119.914 0.072 0.000 2.459 72 V HA 0.568 4.688 4.120 0.001 0.000 0.295 72 V C 0.029 176.146 176.094 0.038 0.000 1.029 72 V CA -0.431 61.894 62.300 0.042 0.000 0.874 72 V CB 1.605 33.458 31.823 0.050 0.000 0.985 72 V HN 0.612 nan 8.190 nan 0.000 0.438 73 I N 3.204 123.782 120.570 0.013 0.000 2.339 73 I HA 0.387 4.557 4.170 0.001 0.000 0.290 73 I C 0.208 176.342 176.117 0.028 0.000 0.994 73 I CA -0.052 61.257 61.300 0.015 0.000 1.191 73 I CB 1.796 39.790 38.000 -0.010 0.000 1.343 73 I HN 0.576 nan 8.210 nan 0.000 0.458 74 S N 6.781 122.518 115.700 0.062 0.000 2.532 74 S HA 0.498 4.968 4.470 0.001 0.000 0.318 74 S C 0.519 175.190 174.600 0.118 0.000 1.083 74 S CA -0.558 57.703 58.200 0.102 0.000 1.131 74 S CB 0.394 63.711 63.200 0.194 0.000 0.973 74 S HN 0.598 nan 8.310 nan 0.000 0.468 75 L N 5.584 126.849 121.223 0.070 0.000 2.693 75 L HA 0.375 4.716 4.340 0.001 0.000 0.235 75 L C 1.108 178.016 176.870 0.064 0.000 1.127 75 L CA -0.067 54.807 54.840 0.057 0.000 0.914 75 L CB -0.203 41.866 42.059 0.016 0.000 1.193 75 L HN 0.671 nan 8.230 nan 0.000 0.502 76 I N -2.513 118.096 120.570 0.065 0.000 3.360 76 I HA 0.295 4.465 4.170 0.001 0.000 0.249 76 I C -1.783 174.350 176.117 0.026 0.000 1.216 76 I CA -1.635 59.702 61.300 0.062 0.000 0.905 76 I CB -0.668 37.378 38.000 0.077 0.000 1.618 76 I HN -0.204 nan 8.210 nan 0.000 0.853 81 H N 0.832 119.985 119.070 0.138 0.000 2.290 81 H HA -0.147 4.410 4.556 0.001 0.000 0.298 81 H C 2.326 177.702 175.328 0.080 0.000 1.087 81 H CA 1.882 57.987 56.048 0.096 0.000 1.291 81 H CB 0.020 29.818 29.762 0.060 0.000 1.369 81 H HN 0.319 nan 8.280 nan 0.000 0.492 82 A N 0.260 123.193 122.820 0.189 0.000 1.933 82 A HA -0.198 4.123 4.320 0.001 0.000 0.218 82 A C 2.374 180.021 177.584 0.104 0.000 1.175 82 A CA 2.032 54.141 52.037 0.120 0.000 0.628 82 A CB -0.932 18.120 19.000 0.086 0.000 0.814 82 A HN 0.437 nan 8.150 nan 0.000 0.444 83 T N -0.211 114.412 114.554 0.115 0.000 2.720 83 T HA -0.134 4.217 4.350 0.001 0.000 0.268 83 T C 1.862 176.613 174.700 0.085 0.000 1.037 83 T CA 1.644 63.804 62.100 0.100 0.000 1.144 83 T CB -0.505 68.444 68.868 0.134 0.000 0.864 83 T HN 0.170 nan 8.240 nan 0.000 0.444 84 V N 1.372 121.348 119.914 0.104 0.000 2.343 84 V HA -0.114 4.006 4.120 0.001 0.000 0.247 84 V C 2.412 178.552 176.094 0.077 0.000 1.051 84 V CA 1.368 63.719 62.300 0.084 0.000 1.036 84 V CB -0.636 31.251 31.823 0.106 0.000 0.654 84 V HN 0.488 nan 8.190 nan 0.000 0.451 85 I N -0.370 120.254 120.570 0.090 0.000 2.286 85 I HA -0.248 3.922 4.170 0.001 0.000 0.248 85 I C 2.523 178.672 176.117 0.053 0.000 1.115 85 I CA 1.567 62.910 61.300 0.072 0.000 1.392 85 I CB -0.412 37.632 38.000 0.073 0.000 1.065 85 I HN 0.283 nan 8.210 nan 0.000 0.418 86 K N 0.213 120.644 120.400 0.052 0.000 2.097 86 K HA -0.173 4.148 4.320 0.001 0.000 0.206 86 K C 2.360 178.978 176.600 0.030 0.000 1.049 86 K CA 1.661 57.971 56.287 0.038 0.000 0.933 86 K CB -0.249 32.274 32.500 0.038 0.000 0.717 86 K HN 0.166 nan 8.250 nan 0.000 0.442 87 S N 0.696 116.415 115.700 0.032 0.000 2.368 87 S HA -0.125 4.346 4.470 0.001 0.000 0.224 87 S C 2.106 176.717 174.600 0.019 0.000 1.029 87 S CA 1.174 59.388 58.200 0.023 0.000 0.988 87 S CB -0.205 63.009 63.200 0.023 0.000 0.838 87 S HN 0.354 nan 8.310 nan 0.000 0.462 88 A N 1.207 124.043 122.820 0.026 0.000 1.972 88 A HA 0.027 4.347 4.320 0.001 0.000 0.219 88 A C 2.110 179.697 177.584 0.005 0.000 1.169 88 A CA 1.425 53.473 52.037 0.018 0.000 0.635 88 A CB -0.705 18.316 19.000 0.035 0.000 0.810 88 A HN 0.647 nan 8.150 nan 0.000 0.446 89 I N -1.072 119.506 120.570 0.013 0.000 2.286 89 I HA -0.238 3.932 4.170 0.001 0.000 0.245 89 I C 2.750 178.866 176.117 -0.001 0.000 1.104 89 I CA 1.219 62.524 61.300 0.007 0.000 1.397 89 I CB -0.305 37.704 38.000 0.015 0.000 1.072 89 I HN 0.293 nan 8.210 nan 0.000 0.417 90 R N 0.374 120.875 120.500 0.002 0.000 2.081 90 R HA -0.146 4.194 4.340 0.001 0.000 0.235 90 R C 2.066 178.360 176.300 -0.010 0.000 1.131 90 R CA 1.025 57.123 56.100 -0.002 0.000 0.960 90 R CB -0.219 30.082 30.300 0.002 0.000 0.856 90 R HN 0.330 nan 8.270 nan 0.000 0.436 91 Q N 0.669 120.461 119.800 -0.012 0.000 2.451 91 Q HA 0.041 4.381 4.340 0.001 0.000 0.206 91 Q C -0.023 175.953 176.000 -0.040 0.000 0.947 91 Q CA 0.398 56.188 55.803 -0.022 0.000 0.937 91 Q CB 0.327 29.055 28.738 -0.016 0.000 1.025 91 Q HN 0.270 nan 8.270 nan 0.000 0.511 92 K N 0.758 121.131 120.400 -0.045 0.000 3.125 92 K HA -0.129 4.191 4.320 0.001 0.000 0.268 92 K C -0.443 176.068 176.600 -0.148 0.000 1.078 92 K CA 0.540 56.781 56.287 -0.077 0.000 0.775 92 K CB -0.737 31.724 32.500 -0.066 0.000 1.253 92 K HN 0.023 nan 8.250 nan 0.000 0.486 93 K N 0.449 120.772 120.400 -0.128 0.000 2.221 93 K HA 0.404 4.724 4.320 0.001 0.000 0.243 93 K C 0.167 176.669 176.600 -0.164 0.000 0.968 93 K CA -0.659 55.519 56.287 -0.180 0.000 0.846 93 K CB 0.748 33.216 32.500 -0.054 0.000 1.141 93 K HN 0.186 nan 8.250 nan 0.000 0.434 94 H N -0.957 118.133 119.070 0.035 0.000 2.597 94 H HA 0.434 4.990 4.556 0.001 0.000 0.370 94 H C -0.189 175.160 175.328 0.034 0.000 1.281 94 H CA -0.615 55.453 56.048 0.033 0.000 1.422 94 H CB 0.912 30.694 29.762 0.033 0.000 1.524 94 H HN 0.038 nan 8.280 nan 0.000 0.607 95 V N 1.391 121.412 119.914 0.178 0.000 2.971 95 V HA 0.341 4.462 4.120 0.001 0.000 0.309 95 V C -0.933 175.205 176.094 0.073 0.000 1.130 95 V CA -0.765 61.597 62.300 0.104 0.000 0.964 95 V CB 2.309 34.183 31.823 0.084 0.000 1.029 95 V HN 0.421 nan 8.190 nan 0.000 0.427 96 V N 2.749 122.694 119.914 0.051 0.000 2.686 96 V HA 0.834 4.955 4.120 0.001 0.000 0.306 96 V C -0.161 175.943 176.094 0.016 0.000 1.065 96 V CA -0.167 62.147 62.300 0.023 0.000 0.894 96 V CB 2.357 34.185 31.823 0.008 0.000 1.004 96 V HN 1.121 nan 8.190 nan 0.000 0.424 97 T N -0.282 114.266 114.554 -0.009 0.000 2.883 97 T HA 0.487 4.837 4.350 0.001 0.000 0.296 97 T C 0.276 174.937 174.700 -0.066 0.000 1.117 97 T CA 0.153 62.239 62.100 -0.025 0.000 1.006 97 T CB 2.078 70.899 68.868 -0.079 0.000 1.191 97 T HN 0.734 nan 8.240 nan 0.000 0.508 98 T N -1.011 113.497 114.554 -0.076 0.000 3.214 98 T HA 0.414 4.765 4.350 0.001 0.000 0.264 98 T C 0.659 175.249 174.700 -0.183 0.000 1.012 98 T CA -0.032 62.000 62.100 -0.113 0.000 0.901 98 T CB -0.733 68.078 68.868 -0.095 0.000 1.070 98 T HN 0.909 nan 8.240 nan 0.000 0.561 99 S N 0.080 115.642 115.700 -0.230 0.000 2.718 99 S HA 0.703 5.174 4.470 0.001 0.000 0.300 99 S C -0.661 173.791 174.600 -0.246 0.000 1.117 99 S CA -0.942 57.086 58.200 -0.286 0.000 1.002 99 S CB 0.538 63.478 63.200 -0.434 0.000 1.092 99 S HN 0.222 nan 8.310 nan 0.000 0.542 100 Y N 0.259 120.515 120.300 -0.073 0.000 2.379 100 Y HA 0.301 4.852 4.550 0.001 0.000 0.337 100 Y C 0.542 176.407 175.900 -0.059 0.000 1.238 100 Y CA -0.558 57.533 58.100 -0.016 0.000 1.405 100 Y CB 0.433 38.907 38.460 0.024 0.000 1.310 100 Y HN 0.411 nan 8.280 nan 0.000 0.569 101 V N 3.939 123.948 119.914 0.157 0.000 2.439 101 V HA 0.131 4.252 4.120 0.001 0.000 0.271 101 V C 0.176 176.304 176.094 0.056 0.000 1.040 101 V CA -0.427 61.907 62.300 0.057 0.000 1.002 101 V CB -0.132 31.710 31.823 0.031 0.000 1.000 101 V HN 0.868 nan 8.190 nan 0.000 0.477 102 S N 5.915 121.640 115.700 0.040 0.000 2.693 102 S HA 0.489 4.960 4.470 0.001 0.000 0.276 102 S C -1.804 172.805 174.600 0.015 0.000 1.192 102 S CA -1.390 56.830 58.200 0.032 0.000 0.994 102 S CB 1.480 64.709 63.200 0.048 0.000 1.012 102 S HN 0.435 nan 8.310 nan 0.000 0.550 103 P HA 0.015 nan 4.420 nan 0.000 0.216 103 P C 1.467 178.773 177.300 0.009 0.000 1.150 103 P CA 1.783 64.883 63.100 -0.000 0.000 0.837 103 P CB -0.223 31.474 31.700 -0.005 0.000 0.786 104 A N -1.370 121.462 122.820 0.019 0.000 1.969 104 A HA -0.139 4.182 4.320 0.001 0.000 0.218 104 A C 2.127 179.730 177.584 0.031 0.000 1.169 104 A CA 1.502 53.554 52.037 0.026 0.000 0.635 104 A CB -1.257 17.763 19.000 0.034 0.000 0.810 104 A HN 0.112 nan 8.150 nan 0.000 0.445 105 M N -1.671 117.949 119.600 0.034 0.000 2.123 105 M HA -0.067 4.413 4.480 0.001 0.000 0.263 105 M C 2.236 178.548 176.300 0.020 0.000 1.069 105 M CA 1.176 56.496 55.300 0.034 0.000 1.133 105 M CB -0.283 32.333 32.600 0.028 0.000 1.356 105 M HN 0.249 nan 8.290 nan 0.000 0.415 106 M N 0.272 119.879 119.600 0.011 0.000 2.213 106 M HA -0.164 4.316 4.480 0.001 0.000 0.263 106 M C 2.037 178.340 176.300 0.004 0.000 1.062 106 M CA 1.484 56.786 55.300 0.003 0.000 1.105 106 M CB -1.146 31.449 32.600 -0.008 0.000 1.385 106 M HN 0.273 nan 8.290 nan 0.000 0.417 107 E N 0.401 120.606 120.200 0.008 0.000 2.209 107 E HA -0.161 4.189 4.350 0.001 0.000 0.196 107 E C 1.566 178.172 176.600 0.011 0.000 0.993 107 E CA 0.920 57.325 56.400 0.008 0.000 0.819 107 E CB -0.103 29.603 29.700 0.010 0.000 0.745 107 E HN 0.521 nan 8.360 nan 0.000 0.477 108 L N 0.507 121.739 121.223 0.016 0.000 2.592 108 L HA 0.029 4.369 4.340 0.001 0.000 0.227 108 L C 1.884 178.764 176.870 0.017 0.000 1.127 108 L CA 0.034 54.886 54.840 0.019 0.000 0.884 108 L CB -0.083 41.992 42.059 0.027 0.000 1.065 108 L HN -0.007 nan 8.230 nan 0.000 0.457 109 D N 0.868 121.276 120.400 0.013 0.000 2.106 109 D HA -0.295 4.345 4.640 0.001 0.000 0.191 109 D C 2.142 178.449 176.300 0.012 0.000 0.997 109 D CA 1.640 55.647 54.000 0.011 0.000 0.834 109 D CB 0.246 41.048 40.800 0.004 0.000 0.956 109 D HN 0.148 nan 8.370 nan 0.000 0.448 110 Q N -0.047 119.758 119.800 0.008 0.000 2.084 110 Q HA 0.006 4.347 4.340 0.001 0.000 0.202 110 Q C 1.910 177.916 176.000 0.010 0.000 0.978 110 Q CA 2.082 57.889 55.803 0.008 0.000 0.844 110 Q CB -0.753 27.987 28.738 0.005 0.000 0.898 110 Q HN 0.326 nan 8.270 nan 0.000 0.426 111 A N 0.050 122.877 122.820 0.012 0.000 1.930 111 A HA -0.000 4.320 4.320 0.001 0.000 0.217 111 A C 2.252 179.845 177.584 0.015 0.000 1.175 111 A CA 1.708 53.752 52.037 0.012 0.000 0.627 111 A CB -1.030 17.978 19.000 0.013 0.000 0.815 111 A HN 0.490 nan 8.150 nan 0.000 0.443 112 A N 0.098 122.930 122.820 0.020 0.000 1.877 112 A HA -0.161 4.160 4.320 0.001 0.000 0.216 112 A C 2.095 179.697 177.584 0.029 0.000 1.186 112 A CA 1.796 53.849 52.037 0.028 0.000 0.620 112 A CB -0.444 18.576 19.000 0.034 0.000 0.822 112 A HN 0.535 nan 8.150 nan 0.000 0.443 113 K N -0.322 120.092 120.400 0.024 0.000 2.097 113 K HA -0.140 4.181 4.320 0.001 0.000 0.206 113 K C 1.309 177.920 176.600 0.019 0.000 1.049 113 K CA 1.422 57.723 56.287 0.023 0.000 0.933 113 K CB -0.212 32.298 32.500 0.016 0.000 0.717 113 K HN 0.397 nan 8.250 nan 0.000 0.442 114 D N 0.498 120.907 120.400 0.014 0.000 2.224 114 D HA -0.078 4.563 4.640 0.001 0.000 0.205 114 D C 1.496 177.801 176.300 0.008 0.000 0.965 114 D CA 0.889 54.895 54.000 0.010 0.000 0.852 114 D CB 0.041 40.846 40.800 0.007 0.000 0.947 114 D HN 0.208 nan 8.370 nan 0.000 0.494 115 A N -0.112 122.713 122.820 0.009 0.000 2.251 115 A HA 0.406 4.727 4.320 0.001 0.000 0.209 115 A C 1.666 179.251 177.584 0.002 0.000 1.187 115 A CA 0.832 52.870 52.037 0.001 0.000 0.823 115 A CB -0.223 18.775 19.000 -0.002 0.000 0.846 115 A HN 0.196 nan 8.150 nan 0.000 0.486 116 G N 0.148 108.960 108.800 0.020 0.000 2.221 116 G HA2 -0.241 3.719 3.960 0.001 0.000 0.265 116 G HA3 -0.241 3.719 3.960 0.001 0.000 0.265 116 G C 0.130 175.074 174.900 0.074 0.000 1.041 116 G CA 0.622 45.746 45.100 0.039 0.000 0.807 116 G HN 1.391 nan 8.290 nan 0.000 0.502 117 I N -3.293 117.326 120.570 0.081 0.000 2.910 117 I HA 0.886 5.056 4.170 0.001 0.000 0.310 117 I C 0.014 176.271 176.117 0.233 0.000 1.043 117 I CA -1.138 60.270 61.300 0.179 0.000 1.053 117 I CB 2.279 40.313 38.000 0.058 0.000 1.242 117 I HN -0.051 nan 8.210 nan 0.000 0.452 118 T N 3.367 118.156 114.554 0.391 0.000 2.794 118 T HA 0.522 4.873 4.350 0.001 0.000 0.280 118 T C -0.431 174.346 174.700 0.129 0.000 0.987 118 T CA -0.382 61.802 62.100 0.140 0.000 0.993 118 T CB 1.603 70.449 68.868 -0.037 0.000 0.939 118 T HN 0.423 nan 8.240 nan 0.000 0.449 119 V N 5.085 125.043 119.914 0.074 0.000 2.289 119 V HA 0.341 4.462 4.120 0.001 0.000 0.272 119 V C -0.291 175.822 176.094 0.033 0.000 1.026 119 V CA -0.729 61.607 62.300 0.060 0.000 0.807 119 V CB 1.067 32.921 31.823 0.051 0.000 1.044 119 V HN 0.778 nan 8.190 nan 0.000 0.443 120 M N 5.305 124.921 119.600 0.027 0.000 2.084 120 M HA 0.467 4.948 4.480 0.001 0.000 0.351 120 M C -0.122 176.179 176.300 0.002 0.000 1.240 120 M CA 0.347 55.656 55.300 0.015 0.000 1.083 120 M CB 0.668 33.279 32.600 0.018 0.000 1.593 120 M HN 0.589 nan 8.290 nan 0.000 0.463 121 N N 2.255 120.952 118.700 -0.004 0.000 2.717 121 N HA 0.309 5.049 4.740 0.001 0.000 0.303 121 N C -0.593 174.909 175.510 -0.014 0.000 1.299 121 N CA -0.554 52.478 53.050 -0.031 0.000 0.862 121 N CB 0.759 39.218 38.487 -0.046 0.000 1.337 121 N HN 0.500 nan 8.380 nan 0.000 0.576 122 E N -0.084 120.084 120.200 -0.053 0.000 2.269 122 E HA -0.224 4.126 4.350 0.001 0.000 0.223 122 E C -0.587 176.027 176.600 0.023 0.000 1.244 122 E CA 0.181 56.562 56.400 -0.031 0.000 0.713 122 E CB -1.055 28.721 29.700 0.127 0.000 1.178 122 E HN 0.319 nan 8.360 nan 0.000 0.370 123 I N -0.416 120.136 120.570 -0.029 0.000 2.998 123 I HA 0.338 4.508 4.170 0.001 0.000 0.338 123 I C 0.594 176.676 176.117 -0.058 0.000 1.413 123 I CA -0.046 61.245 61.300 -0.015 0.000 0.880 123 I CB 0.434 38.431 38.000 -0.004 0.000 2.051 123 I HN 0.193 nan 8.210 nan 0.000 0.561 124 G N 0.688 109.436 108.800 -0.086 0.000 3.310 124 G HA2 0.264 4.225 3.960 0.001 0.000 0.176 124 G HA3 0.264 4.225 3.960 0.001 0.000 0.176 124 G C 0.303 175.147 174.900 -0.093 0.000 1.307 124 G CA 0.127 45.164 45.100 -0.104 0.000 0.935 124 G HN 0.257 nan 8.290 nan 0.000 0.628 125 L N -1.207 119.953 121.223 -0.105 0.000 2.189 125 L HA 0.443 4.783 4.340 0.001 0.000 0.199 125 L C -0.213 176.588 176.870 -0.115 0.000 1.074 125 L CA 1.680 56.465 54.840 -0.092 0.000 0.783 125 L CB 0.226 42.233 42.059 -0.087 0.000 0.955 125 L HN 0.406 nan 8.230 nan 0.000 0.460 126 D N 0.646 120.956 120.400 -0.150 0.000 2.365 126 D HA 0.284 4.925 4.640 0.001 0.000 0.235 126 D C -2.769 173.388 176.300 -0.238 0.000 1.368 126 D CA -1.571 52.318 54.000 -0.185 0.000 1.001 126 D CB 1.159 41.876 40.800 -0.138 0.000 1.364 126 D HN 0.146 nan 8.370 nan 0.000 0.577 127 P HA 0.508 nan 4.420 nan 0.000 0.275 127 P C 0.483 177.631 177.300 -0.254 0.000 1.227 127 P CA 0.278 63.118 63.100 -0.434 0.000 0.781 127 P CB 1.838 33.246 31.700 -0.487 0.000 0.906 128 G N 1.691 110.363 108.800 -0.212 0.000 1.800 128 G HA2 -0.172 3.788 3.960 0.001 0.000 0.054 128 G HA3 -0.172 3.788 3.960 0.001 0.000 0.054 128 G C 0.938 175.866 174.900 0.047 0.000 0.844 128 G CA 0.036 45.128 45.100 -0.013 0.000 1.105 128 G HN 0.385 nan 8.290 nan 0.000 0.327 129 I N 2.955 123.552 120.570 0.045 0.000 2.194 129 I HA -0.198 3.973 4.170 0.001 0.000 0.246 129 I C 2.816 179.070 176.117 0.228 0.000 1.093 129 I CA 2.447 63.834 61.300 0.146 0.000 1.355 129 I CB -0.439 37.621 38.000 0.100 0.000 1.046 129 I HN 0.656 nan 8.210 nan 0.000 0.413 130 D N 0.418 120.891 120.400 0.122 0.000 2.123 130 D HA -0.277 4.364 4.640 0.001 0.000 0.196 130 D C 1.817 178.320 176.300 0.338 0.000 0.992 130 D CA 1.913 56.079 54.000 0.277 0.000 0.833 130 D CB -0.850 40.018 40.800 0.113 0.000 0.954 130 D HN 0.527 nan 8.370 nan 0.000 0.455 131 H N 0.501 119.715 119.070 0.240 0.000 2.321 131 H HA 0.017 4.573 4.556 0.001 0.000 0.300 131 H C 2.491 177.827 175.328 0.013 0.000 1.087 131 H CA 1.143 57.296 56.048 0.176 0.000 1.319 131 H CB 0.016 29.912 29.762 0.223 0.000 1.379 131 H HN 0.086 nan 8.280 nan 0.000 0.501 132 L N -0.393 120.925 121.223 0.159 0.000 2.012 132 L HA -0.245 4.095 4.340 0.001 0.000 0.210 132 L C 1.852 178.565 176.870 -0.261 0.000 1.073 132 L CA 1.451 56.250 54.840 -0.068 0.000 0.748 132 L CB -0.576 41.420 42.059 -0.104 0.000 0.891 132 L HN 0.333 nan 8.230 nan 0.000 0.431 133 Y N -0.472 119.890 120.300 0.102 0.000 2.475 133 Y HA 0.044 4.595 4.550 0.001 0.000 0.289 133 Y C 2.543 178.442 175.900 -0.001 0.000 1.121 133 Y CA 0.616 58.782 58.100 0.110 0.000 1.257 133 Y CB -0.321 38.285 38.460 0.243 0.000 1.026 133 Y HN 0.086 nan 8.280 nan 0.000 0.555 134 A N 0.187 122.906 122.820 -0.168 0.000 1.897 134 A HA -0.114 4.207 4.320 0.001 0.000 0.215 134 A C 2.122 179.457 177.584 -0.416 0.000 1.181 134 A CA 1.449 53.226 52.037 -0.433 0.000 0.620 134 A CB -0.821 17.705 19.000 -0.789 0.000 0.821 134 A HN 0.440 nan 8.150 nan 0.000 0.443 135 I N -0.571 119.713 120.570 -0.478 0.000 2.353 135 I HA -0.215 3.956 4.170 0.001 0.000 0.248 135 I C 2.504 178.468 176.117 -0.256 0.000 1.119 135 I CA 1.589 62.654 61.300 -0.393 0.000 1.417 135 I CB -0.202 37.631 38.000 -0.278 0.000 1.078 135 I HN 0.386 nan 8.210 nan 0.000 0.421 136 K N 0.793 121.057 120.400 -0.226 0.000 2.032 136 K HA -0.194 4.127 4.320 0.001 0.000 0.209 136 K C 2.026 178.518 176.600 -0.179 0.000 1.048 136 K CA 2.116 58.288 56.287 -0.191 0.000 0.927 136 K CB -0.092 32.272 32.500 -0.226 0.000 0.712 136 K HN 0.214 nan 8.250 nan 0.000 0.441 137 T N 1.505 115.938 114.554 -0.202 0.000 2.777 137 T HA -0.072 4.278 4.350 0.001 0.000 0.266 137 T C 1.885 176.328 174.700 -0.428 0.000 1.040 137 T CA 1.432 63.319 62.100 -0.355 0.000 1.141 137 T CB -0.157 68.328 68.868 -0.639 0.000 0.868 137 T HN 0.189 nan 8.240 nan 0.000 0.444 138 I N 1.192 121.531 120.570 -0.386 0.000 2.208 138 I HA -0.187 3.984 4.170 0.001 0.000 0.245 138 I C 2.658 178.523 176.117 -0.419 0.000 1.097 138 I CA 1.439 62.486 61.300 -0.420 0.000 1.363 138 I CB -0.405 37.374 38.000 -0.370 0.000 1.051 138 I HN 0.344 nan 8.210 nan 0.000 0.413 139 E N 0.557 120.607 120.200 -0.249 0.000 2.106 139 E HA -0.214 4.136 4.350 0.001 0.000 0.192 139 E C 2.025 178.569 176.600 -0.093 0.000 0.984 139 E CA 1.021 57.349 56.400 -0.120 0.000 0.806 139 E CB -0.111 29.539 29.700 -0.083 0.000 0.750 139 E HN 0.573 nan 8.360 nan 0.000 0.458 140 E N 0.707 120.827 120.200 -0.134 0.000 2.031 140 E HA -0.164 4.187 4.350 0.001 0.000 0.193 140 E C 2.312 178.861 176.600 -0.086 0.000 0.994 140 E CA 1.251 57.592 56.400 -0.098 0.000 0.800 140 E CB -0.065 29.566 29.700 -0.114 0.000 0.752 140 E HN 0.037 nan 8.360 nan 0.000 0.447 141 V N 1.178 121.003 119.914 -0.149 0.000 2.231 141 V HA -0.323 3.798 4.120 0.001 0.000 0.248 141 V C 2.051 178.156 176.094 0.018 0.000 1.054 141 V CA 2.281 64.519 62.300 -0.102 0.000 1.015 141 V CB -0.819 30.896 31.823 -0.180 0.000 0.638 141 V HN 0.369 nan 8.190 nan 0.000 0.444 142 H N -0.295 118.745 119.070 -0.049 0.000 2.352 142 H HA -0.168 4.389 4.556 0.001 0.000 0.299 142 H C 2.315 177.625 175.328 -0.030 0.000 1.097 142 H CA 1.065 57.094 56.048 -0.033 0.000 1.311 142 H CB -0.107 29.634 29.762 -0.034 0.000 1.377 142 H HN 0.486 nan 8.280 nan 0.000 0.504 143 A N 1.068 123.943 122.820 0.091 0.000 1.940 143 A HA -0.114 4.207 4.320 0.001 0.000 0.219 143 A C 2.382 179.981 177.584 0.025 0.000 1.176 143 A CA 1.418 53.477 52.037 0.037 0.000 0.631 143 A CB -0.640 18.366 19.000 0.009 0.000 0.814 143 A HN 0.465 nan 8.150 nan 0.000 0.446 144 A N -1.717 121.117 122.820 0.024 0.000 2.259 144 A HA 0.414 4.735 4.320 0.001 0.000 0.208 144 A C 1.718 179.318 177.584 0.026 0.000 1.201 144 A CA 1.124 53.171 52.037 0.016 0.000 0.824 144 A CB -1.089 17.914 19.000 0.006 0.000 0.838 144 A HN 1.919 nan 8.150 nan 0.000 0.485 145 G N -1.660 107.163 108.800 0.040 0.000 2.143 145 G HA2 -0.057 3.903 3.960 0.001 0.000 0.248 145 G HA3 -0.057 3.903 3.960 0.001 0.000 0.248 145 G C 0.658 175.589 174.900 0.052 0.000 0.991 145 G CA 0.404 45.524 45.100 0.033 0.000 0.689 145 G HN 1.342 nan 8.290 nan 0.000 0.522 146 G N -0.931 107.918 108.800 0.083 0.000 2.528 146 G HA2 0.593 4.553 3.960 0.001 0.000 0.289 146 G HA3 0.593 4.553 3.960 0.001 0.000 0.289 146 G C -0.297 174.697 174.900 0.157 0.000 1.192 146 G CA -0.551 44.603 45.100 0.090 0.000 0.921 146 G HN 0.211 nan 8.290 nan 0.000 0.512 147 K N 0.550 121.027 120.400 0.128 0.000 2.345 147 K HA 0.318 4.639 4.320 0.001 0.000 0.255 147 K C -0.675 176.014 176.600 0.148 0.000 0.934 147 K CA -0.819 55.560 56.287 0.154 0.000 0.801 147 K CB 2.295 34.855 32.500 0.099 0.000 1.137 147 K HN 0.184 nan 8.250 nan 0.000 0.424 148 I N 4.429 125.107 120.570 0.181 0.000 2.278 148 I HA 0.084 4.255 4.170 0.001 0.000 0.296 148 I C 1.290 177.506 176.117 0.166 0.000 1.121 148 I CA -0.149 61.256 61.300 0.175 0.000 1.267 148 I CB 0.437 38.538 38.000 0.169 0.000 1.447 148 I HN 0.291 nan 8.210 nan 0.000 0.509 149 K N 3.335 123.826 120.400 0.151 0.000 2.186 149 K HA 0.058 4.378 4.320 0.001 0.000 0.202 149 K C 0.741 177.425 176.600 0.139 0.000 1.052 149 K CA 0.681 57.044 56.287 0.126 0.000 0.965 149 K CB 0.241 32.805 32.500 0.106 0.000 0.746 149 K HN 0.709 nan 8.250 nan 0.000 0.457 150 T N -2.129 112.526 114.554 0.167 0.000 2.952 150 T HA 0.559 4.910 4.350 0.001 0.000 0.305 150 T C -1.069 173.752 174.700 0.201 0.000 1.064 150 T CA -0.863 61.334 62.100 0.161 0.000 1.008 150 T CB 1.317 70.256 68.868 0.117 0.000 1.078 150 T HN 0.016 nan 8.240 nan 0.000 0.459 151 F N 3.803 123.761 119.950 0.012 0.000 2.536 151 F HA 0.745 5.272 4.527 0.001 0.000 0.322 151 F C -1.930 173.774 175.800 -0.160 0.000 1.144 151 F CA -1.108 56.832 58.000 -0.099 0.000 0.924 151 F CB 1.063 40.052 39.000 -0.018 0.000 1.181 151 F HN 0.638 nan 8.300 nan 0.000 0.438 152 L N 5.067 125.682 121.223 -1.013 0.000 2.381 152 L HA 0.655 4.995 4.340 0.001 0.000 0.268 152 L C -0.657 175.452 176.870 -1.268 0.000 0.997 152 L CA -0.986 53.276 54.840 -0.962 0.000 0.818 152 L CB 2.142 43.946 42.059 -0.425 0.000 1.310 152 L HN 0.612 nan 8.230 nan 0.000 0.416 153 S N 1.541 116.486 115.700 -1.259 0.000 2.677 153 S HA 0.677 5.147 4.470 0.001 0.000 0.283 153 S C -1.628 172.364 174.600 -1.014 0.000 1.159 153 S CA -0.323 57.361 58.200 -0.861 0.000 1.001 153 S CB 0.703 63.657 63.200 -0.410 0.000 1.032 153 S HN 0.415 nan 8.310 nan 0.000 0.487 154 Y N 1.852 121.880 120.300 -0.453 0.000 2.462 154 Y HA 0.742 5.293 4.550 0.001 0.000 0.346 154 Y C 0.140 175.758 175.900 -0.471 0.000 0.976 154 Y CA -0.871 56.927 58.100 -0.502 0.000 1.044 154 Y CB 1.960 40.027 38.460 -0.655 0.000 1.230 154 Y HN 0.760 nan 8.280 nan 0.000 0.455 155 C N 1.599 120.732 119.300 -0.279 0.000 2.985 155 C HA 0.956 5.417 4.460 0.001 0.000 0.314 155 C C -0.497 174.313 174.990 -0.300 0.000 1.215 155 C CA -0.216 58.619 59.018 -0.305 0.000 1.414 155 C CB 0.962 28.558 27.740 -0.241 0.000 1.842 155 C HN 1.076 nan 8.230 nan 0.000 0.477 156 G N 2.024 110.640 108.800 -0.308 0.000 2.766 156 G HA2 0.602 4.563 3.960 0.001 0.000 0.297 156 G HA3 0.602 4.563 3.960 0.001 0.000 0.297 156 G C -0.675 174.119 174.900 -0.176 0.000 1.431 156 G CA 0.109 45.057 45.100 -0.252 0.000 1.042 156 G HN 1.375 nan 8.290 nan 0.000 0.542 157 G N 0.622 109.396 108.800 -0.043 0.000 2.428 157 G HA2 0.602 4.562 3.960 0.001 0.000 0.320 157 G HA3 0.602 4.562 3.960 0.001 0.000 0.320 157 G C -0.281 174.617 174.900 -0.003 0.000 1.098 157 G CA -0.234 44.871 45.100 0.008 0.000 0.984 157 G HN 0.592 nan 8.290 nan 0.000 0.444 158 L N 2.595 123.778 121.223 -0.067 0.000 2.277 158 L HA 0.567 4.908 4.340 0.001 0.000 0.254 158 L C -2.433 174.482 176.870 0.076 0.000 1.044 158 L CA -2.659 52.121 54.840 -0.100 0.000 0.842 158 L CB 2.791 44.623 42.059 -0.379 0.000 1.422 158 L HN 0.201 nan 8.230 nan 0.000 0.422 159 P HA 0.173 nan 4.420 nan 0.000 0.275 159 P C -0.914 176.539 177.300 0.256 0.000 1.228 159 P CA -0.315 62.887 63.100 0.171 0.000 0.786 159 P CB 0.789 32.444 31.700 -0.076 0.000 0.927 160 A N 5.325 128.289 122.820 0.240 0.000 2.466 160 A HA 0.177 4.497 4.320 0.001 0.000 0.238 160 A C -1.261 176.458 177.584 0.225 0.000 1.074 160 A CA -0.611 51.559 52.037 0.222 0.000 0.774 160 A CB -1.136 18.062 19.000 0.330 0.000 1.015 160 A HN 0.441 nan 8.150 nan 0.000 0.498 161 P HA -0.269 nan 4.420 nan 0.000 0.216 161 P C 1.232 178.525 177.300 -0.012 0.000 1.157 161 P CA 2.051 65.142 63.100 -0.015 0.000 0.880 161 P CB -0.074 31.608 31.700 -0.030 0.000 0.791 162 E N -0.391 119.848 120.200 0.064 0.000 2.136 162 E HA -0.187 4.163 4.350 0.001 0.000 0.202 162 E C 0.588 177.199 176.600 0.019 0.000 1.019 162 E CA 1.810 58.235 56.400 0.041 0.000 0.819 162 E CB -1.143 28.611 29.700 0.090 0.000 0.739 162 E HN 0.180 nan 8.360 nan 0.000 0.458 163 S N 0.193 115.918 115.700 0.042 0.000 2.562 163 S HA 0.152 4.623 4.470 0.001 0.000 0.246 163 S C 0.694 175.267 174.600 -0.046 0.000 1.056 163 S CA 0.001 58.204 58.200 0.005 0.000 1.042 163 S CB 0.856 64.081 63.200 0.041 0.000 0.822 163 S HN 0.367 nan 8.310 nan 0.000 0.465 164 S N -0.244 115.422 115.700 -0.056 0.000 2.540 164 S HA 0.107 4.578 4.470 0.001 0.000 0.218 164 S C 0.253 174.762 174.600 -0.151 0.000 0.977 164 S CA -0.287 57.870 58.200 -0.071 0.000 0.918 164 S CB -0.230 62.937 63.200 -0.056 0.000 0.806 164 S HN 0.276 nan 8.310 nan 0.000 0.496 165 D N 3.849 124.142 120.400 -0.179 0.000 2.662 165 D HA 0.154 4.795 4.640 0.001 0.000 0.228 165 D C 0.076 176.115 176.300 -0.435 0.000 1.093 165 D CA 0.039 53.885 54.000 -0.257 0.000 1.075 165 D CB -0.818 39.859 40.800 -0.205 0.000 1.122 165 D HN 0.765 nan 8.370 nan 0.000 0.475 166 N N -0.216 118.185 118.700 -0.498 0.000 2.455 166 N HA 0.334 5.075 4.740 0.001 0.000 0.278 166 N C -2.246 172.854 175.510 -0.683 0.000 1.291 166 N CA -1.655 50.887 53.050 -0.847 0.000 0.780 166 N CB 1.907 39.980 38.487 -0.690 0.000 1.520 166 N HN -0.297 nan 8.380 nan 0.000 0.486 167 P HA -0.120 nan 4.420 nan 0.000 0.218 167 P C 0.854 177.698 177.300 -0.761 0.000 1.150 167 P CA 1.300 63.810 63.100 -0.983 0.000 0.841 167 P CB 0.225 30.980 31.700 -1.574 0.000 0.784 168 L N -3.699 117.264 121.223 -0.434 0.000 2.693 168 L HA 0.322 4.663 4.340 0.001 0.000 0.235 168 L C 1.172 178.124 176.870 0.136 0.000 1.127 168 L CA 0.277 55.055 54.840 -0.103 0.000 0.914 168 L CB -0.462 41.598 42.059 0.002 0.000 1.193 168 L HN 0.042 nan 8.230 nan 0.000 0.502 169 G N 0.662 109.467 108.800 0.009 0.000 2.305 169 G HA2 -0.348 3.613 3.960 0.001 0.000 0.287 169 G HA3 -0.348 3.613 3.960 0.001 0.000 0.287 169 G C -0.364 174.666 174.900 0.217 0.000 1.036 169 G CA 0.478 45.666 45.100 0.145 0.000 0.887 169 G HN 0.367 nan 8.290 nan 0.000 0.505 170 Y N -0.871 119.351 120.300 -0.130 0.000 2.513 170 Y HA 0.626 5.176 4.550 0.001 0.000 0.340 170 Y C -0.890 174.711 175.900 -0.498 0.000 1.055 170 Y CA -1.487 56.438 58.100 -0.291 0.000 1.020 170 Y CB 1.569 39.874 38.460 -0.258 0.000 1.301 170 Y HN -0.014 nan 8.280 nan 0.000 0.453 171 K N 5.559 125.220 120.400 -1.231 0.000 2.426 171 K HA 0.371 4.691 4.320 0.001 0.000 0.254 171 K C -1.669 174.241 176.600 -1.150 0.000 0.936 171 K CA -0.579 55.049 56.287 -1.098 0.000 0.801 171 K CB 1.363 32.925 32.500 -1.563 0.000 1.139 171 K HN 0.522 nan 8.250 nan 0.000 0.424 172 F N 0.608 120.287 119.950 -0.452 0.000 2.410 172 F HA 0.159 4.687 4.527 0.001 0.000 0.348 172 F C 1.607 177.234 175.800 -0.289 0.000 1.106 172 F CA 0.032 57.798 58.000 -0.390 0.000 1.163 172 F CB 1.251 40.138 39.000 -0.189 0.000 1.129 172 F HN 0.460 nan 8.300 nan 0.000 0.516 173 S N 1.631 117.137 115.700 -0.323 0.000 2.545 173 S HA 0.101 4.572 4.470 0.001 0.000 0.232 173 S C -0.101 174.412 174.600 -0.145 0.000 1.070 173 S CA -0.190 57.801 58.200 -0.347 0.000 0.923 173 S CB 0.209 63.023 63.200 -0.643 0.000 0.806 173 S HN 0.587 nan 8.310 nan 0.000 0.506 174 W N 2.011 123.306 121.300 -0.008 0.000 2.671 174 W HA 0.640 5.301 4.660 0.001 0.000 0.360 174 W C 0.165 176.755 176.519 0.119 0.000 1.128 174 W CA -1.617 55.750 57.345 0.037 0.000 1.184 174 W CB -0.697 28.793 29.460 0.050 0.000 1.415 174 W HN 0.098 nan 8.180 nan 0.000 0.604 175 S N 0.350 116.228 115.700 0.296 0.000 2.702 175 S HA -0.112 4.358 4.470 0.001 0.000 0.314 175 S C 1.147 175.803 174.600 0.092 0.000 1.244 175 S CA 0.502 58.789 58.200 0.145 0.000 1.058 175 S CB 0.380 63.670 63.200 0.150 0.000 0.783 175 S HN 0.500 nan 8.310 nan 0.000 0.503 176 S N 3.577 119.162 115.700 -0.190 0.000 2.423 176 S HA -0.160 4.311 4.470 0.001 0.000 0.231 176 S C 1.755 176.289 174.600 -0.110 0.000 1.014 176 S CA 0.577 58.495 58.200 -0.470 0.000 0.965 176 S CB -0.475 61.929 63.200 -1.326 0.000 0.785 176 S HN 0.853 nan 8.310 nan 0.000 0.495 177 R N 1.655 122.129 120.500 -0.042 0.000 2.081 177 R HA -0.049 4.292 4.340 0.001 0.000 0.235 177 R C 2.425 178.785 176.300 0.100 0.000 1.131 177 R CA 1.559 57.676 56.100 0.028 0.000 0.960 177 R CB -1.067 29.249 30.300 0.028 0.000 0.856 177 R HN 0.511 nan 8.270 nan 0.000 0.436 178 G N 0.195 109.092 108.800 0.161 0.000 2.421 178 G HA2 -0.199 3.762 3.960 0.001 0.000 0.216 178 G HA3 -0.199 3.762 3.960 0.001 0.000 0.216 178 G C 1.427 176.500 174.900 0.289 0.000 1.171 178 G CA 0.865 46.103 45.100 0.230 0.000 0.775 178 G HN 0.213 nan 8.290 nan 0.000 0.543 179 V N 1.207 121.335 119.914 0.356 0.000 2.255 179 V HA -0.195 3.925 4.120 0.001 0.000 0.247 179 V C 2.952 179.198 176.094 0.253 0.000 1.051 179 V CA 1.775 64.290 62.300 0.358 0.000 1.018 179 V CB -0.629 31.404 31.823 0.350 0.000 0.641 179 V HN 0.344 nan 8.190 nan 0.000 0.445 180 L N -0.803 120.542 121.223 0.203 0.000 2.012 180 L HA -0.203 4.138 4.340 0.001 0.000 0.210 180 L C 2.446 179.384 176.870 0.113 0.000 1.073 180 L CA 1.586 56.511 54.840 0.141 0.000 0.748 180 L CB -0.600 41.519 42.059 0.100 0.000 0.891 180 L HN 0.295 nan 8.230 nan 0.000 0.431 181 L N -0.391 120.898 121.223 0.111 0.000 2.141 181 L HA -0.165 4.175 4.340 0.001 0.000 0.209 181 L C 2.834 179.764 176.870 0.100 0.000 1.094 181 L CA 0.885 55.779 54.840 0.089 0.000 0.763 181 L CB -0.683 41.424 42.059 0.080 0.000 0.908 181 L HN 0.253 nan 8.230 nan 0.000 0.437 182 A N 0.142 123.045 122.820 0.139 0.000 2.019 182 A HA -0.146 4.175 4.320 0.001 0.000 0.219 182 A C 2.124 179.787 177.584 0.132 0.000 1.164 182 A CA 1.147 53.272 52.037 0.147 0.000 0.644 182 A CB -0.632 18.490 19.000 0.204 0.000 0.805 182 A HN 0.417 nan 8.150 nan 0.000 0.449 183 L N -1.231 120.064 121.223 0.120 0.000 2.633 183 L HA -0.085 4.256 4.340 0.001 0.000 0.235 183 L C 2.398 179.296 176.870 0.047 0.000 1.163 183 L CA 0.587 55.474 54.840 0.077 0.000 0.859 183 L CB -0.358 41.730 42.059 0.049 0.000 0.973 183 L HN 0.374 nan 8.230 nan 0.000 0.451 184 R N -0.715 119.819 120.500 0.056 0.000 2.254 184 R HA 0.063 4.403 4.340 0.001 0.000 0.195 184 R C 0.252 176.578 176.300 0.044 0.000 0.957 184 R CA -0.172 55.951 56.100 0.039 0.000 1.024 184 R CB 0.044 30.366 30.300 0.036 0.000 0.952 184 R HN 0.336 nan 8.270 nan 0.000 0.484 185 N N 1.506 120.243 118.700 0.061 0.000 2.492 185 N HA 0.077 4.818 4.740 0.001 0.000 0.260 185 N C -0.386 175.162 175.510 0.062 0.000 1.215 185 N CA 0.203 53.289 53.050 0.059 0.000 0.923 185 N CB 0.821 39.351 38.487 0.072 0.000 1.092 185 N HN 0.104 nan 8.380 nan 0.000 0.448 186 A N 0.694 123.542 122.820 0.046 0.000 2.340 186 A HA 0.631 4.951 4.320 0.001 0.000 0.268 186 A C -0.033 177.590 177.584 0.065 0.000 1.100 186 A CA -0.499 51.565 52.037 0.046 0.000 0.803 186 A CB 0.253 19.262 19.000 0.015 0.000 1.043 186 A HN 0.704 nan 8.150 nan 0.000 0.488 187 A N 1.534 124.415 122.820 0.101 0.000 2.342 187 A HA 0.721 5.042 4.320 0.001 0.000 0.323 187 A C -0.091 177.569 177.584 0.128 0.000 1.125 187 A CA -0.412 51.716 52.037 0.152 0.000 0.785 187 A CB 1.076 20.223 19.000 0.245 0.000 1.221 187 A HN 0.902 nan 8.150 nan 0.000 0.463 188 S N 1.004 116.758 115.700 0.089 0.000 2.502 188 S HA 0.864 5.335 4.470 0.001 0.000 0.304 188 S C -0.880 173.737 174.600 0.029 0.000 1.097 188 S CA -0.381 57.770 58.200 -0.082 0.000 1.045 188 S CB 0.797 63.926 63.200 -0.118 0.000 1.019 188 S HN 0.971 nan 8.310 nan 0.000 0.481 189 F N -0.628 119.278 119.950 -0.073 0.000 2.779 189 F HA 0.664 5.192 4.527 0.001 0.000 0.316 189 F C -1.933 173.809 175.800 -0.096 0.000 1.164 189 F CA -1.660 56.321 58.000 -0.031 0.000 0.924 189 F CB 0.616 39.634 39.000 0.029 0.000 1.348 189 F HN 0.389 nan 8.300 nan 0.000 0.467 190 Y N 1.447 121.932 120.300 0.309 0.000 2.320 190 Y HA 0.555 5.106 4.550 0.001 0.000 0.334 190 Y C -0.041 176.051 175.900 0.320 0.000 1.055 190 Y CA -0.256 57.965 58.100 0.201 0.000 1.143 190 Y CB 1.594 40.148 38.460 0.156 0.000 1.193 190 Y HN 0.612 nan 8.280 nan 0.000 0.477 191 K N 2.924 123.537 120.400 0.355 0.000 2.482 191 K HA 0.230 4.550 4.320 0.001 0.000 0.251 191 K C -1.127 175.600 176.600 0.212 0.000 0.936 191 K CA -0.563 55.913 56.287 0.316 0.000 0.791 191 K CB 1.072 33.793 32.500 0.368 0.000 1.213 191 K HN 0.679 nan 8.250 nan 0.000 0.428 192 D N 3.379 123.888 120.400 0.182 0.000 2.701 192 D HA -0.201 4.439 4.640 0.001 0.000 0.235 192 D C 0.649 177.033 176.300 0.141 0.000 1.155 192 D CA 1.891 55.973 54.000 0.136 0.000 0.649 192 D CB -1.111 39.754 40.800 0.108 0.000 1.050 192 D HN 1.105 nan 8.370 nan 0.000 0.425 193 G N -0.600 108.310 108.800 0.183 0.000 2.168 193 G HA2 -0.372 3.589 3.960 0.001 0.000 0.263 193 G HA3 -0.372 3.589 3.960 0.001 0.000 0.263 193 G C 0.261 175.324 174.900 0.272 0.000 0.977 193 G CA 1.034 46.252 45.100 0.197 0.000 0.659 193 G HN 0.515 nan 8.290 nan 0.000 0.533 194 K N -0.298 120.241 120.400 0.231 0.000 2.371 194 K HA 0.590 4.911 4.320 0.001 0.000 0.251 194 K C 0.173 176.730 176.600 -0.072 0.000 0.934 194 K CA -1.075 55.280 56.287 0.113 0.000 0.798 194 K CB 2.929 35.455 32.500 0.043 0.000 1.204 194 K HN 0.006 nan 8.250 nan 0.000 0.427 195 V N 2.538 122.291 119.914 -0.267 0.000 2.557 195 V HA 0.010 4.130 4.120 0.001 0.000 0.301 195 V C -0.032 175.833 176.094 -0.382 0.000 1.026 195 V CA 0.617 62.620 62.300 -0.496 0.000 1.137 195 V CB 0.574 32.145 31.823 -0.421 0.000 0.917 195 V HN 0.766 nan 8.190 nan 0.000 0.484 196 T N 5.309 119.522 114.554 -0.569 0.000 2.861 196 T HA 0.471 4.821 4.350 0.001 0.000 0.287 196 T C -0.504 173.763 174.700 -0.723 0.000 1.003 196 T CA -0.730 60.997 62.100 -0.622 0.000 0.977 196 T CB 1.266 69.671 68.868 -0.771 0.000 0.996 196 T HN 0.721 nan 8.240 nan 0.000 0.448 197 N N 0.540 119.001 118.700 -0.399 0.000 2.314 197 N HA 0.743 5.483 4.740 0.001 0.000 0.304 197 N C -1.532 173.913 175.510 -0.108 0.000 1.073 197 N CA -0.734 52.170 53.050 -0.243 0.000 0.822 197 N CB 2.495 40.896 38.487 -0.145 0.000 1.280 197 N HN 0.383 nan 8.380 nan 0.000 0.489 198 V N 0.622 120.540 119.914 0.008 0.000 2.851 198 V HA 0.921 5.042 4.120 0.001 0.000 0.307 198 V C -1.578 174.567 176.094 0.084 0.000 1.129 198 V CA -0.198 62.155 62.300 0.088 0.000 0.932 198 V CB 1.299 33.257 31.823 0.224 0.000 1.024 198 V HN 0.902 nan 8.190 nan 0.000 0.426 199 A N 4.079 126.932 122.820 0.054 0.000 2.601 199 A HA 0.983 5.304 4.320 0.001 0.000 0.291 199 A C 0.171 177.767 177.584 0.021 0.000 1.075 199 A CA 0.271 52.333 52.037 0.041 0.000 0.671 199 A CB 0.954 19.972 19.000 0.030 0.000 1.277 199 A HN 2.749 nan 8.150 nan 0.000 0.417 200 G N 0.052 108.859 108.800 0.012 0.000 2.642 200 G HA2 -0.037 3.923 3.960 0.001 0.000 0.231 200 G HA3 -0.037 3.923 3.960 0.001 0.000 0.231 200 G C -1.486 173.405 174.900 -0.016 0.000 1.338 200 G CA 0.200 45.298 45.100 -0.002 0.000 0.883 200 G HN 0.826 nan 8.290 nan 0.000 0.570 201 P HA -0.097 nan 4.420 nan 0.000 0.217 201 P C 1.615 178.899 177.300 -0.028 0.000 1.151 201 P CA 2.016 65.094 63.100 -0.036 0.000 0.849 201 P CB -0.065 31.614 31.700 -0.035 0.000 0.787 202 E N -0.544 119.650 120.200 -0.009 0.000 2.097 202 E HA -0.248 4.103 4.350 0.001 0.000 0.196 202 E C 1.845 178.454 176.600 0.016 0.000 1.000 202 E CA 1.099 57.504 56.400 0.009 0.000 0.804 202 E CB -0.619 29.093 29.700 0.021 0.000 0.740 202 E HN 0.054 nan 8.360 nan 0.000 0.454 203 L N 0.561 121.788 121.223 0.007 0.000 2.012 203 L HA -0.193 4.148 4.340 0.001 0.000 0.210 203 L C 2.374 179.201 176.870 -0.071 0.000 1.073 203 L CA 1.814 56.655 54.840 0.002 0.000 0.748 203 L CB -0.364 41.687 42.059 -0.013 0.000 0.891 203 L HN 0.258 nan 8.230 nan 0.000 0.431 204 M N -1.184 118.350 119.600 -0.109 0.000 2.349 204 M HA 0.032 4.513 4.480 0.001 0.000 0.266 204 M C 2.254 178.525 176.300 -0.048 0.000 1.076 204 M CA 1.281 56.506 55.300 -0.124 0.000 1.126 204 M CB -1.445 31.086 32.600 -0.116 0.000 1.392 204 M HN 0.413 nan 8.290 nan 0.000 0.440 205 A N -0.370 122.434 122.820 -0.027 0.000 2.066 205 A HA -0.049 4.272 4.320 0.001 0.000 0.218 205 A C 2.104 179.697 177.584 0.015 0.000 1.157 205 A CA 1.510 53.543 52.037 -0.007 0.000 0.670 205 A CB -0.718 18.278 19.000 -0.006 0.000 0.804 205 A HN 0.451 nan 8.150 nan 0.000 0.453 206 T N 0.058 114.626 114.554 0.024 0.000 3.065 206 T HA 0.329 4.680 4.350 0.001 0.000 0.252 206 T C 1.030 175.758 174.700 0.047 0.000 1.099 206 T CA 0.489 62.616 62.100 0.045 0.000 1.063 206 T CB -0.074 68.835 68.868 0.069 0.000 0.948 206 T HN 0.468 nan 8.240 nan 0.000 0.506 207 A N 2.614 125.460 122.820 0.044 0.000 2.785 207 A HA 0.305 4.626 4.320 0.001 0.000 0.294 207 A C 0.544 178.167 177.584 0.066 0.000 1.597 207 A CA -0.086 51.995 52.037 0.074 0.000 1.283 207 A CB -0.495 18.552 19.000 0.079 0.000 1.088 207 A HN 0.357 nan 8.150 nan 0.000 0.568 208 K N 2.466 122.897 120.400 0.052 0.000 2.090 208 K HA 0.483 4.804 4.320 0.001 0.000 0.249 208 K C -2.762 173.894 176.600 0.092 0.000 0.995 208 K CA -2.114 54.214 56.287 0.068 0.000 0.914 208 K CB 0.728 33.267 32.500 0.065 0.000 1.057 208 K HN 0.201 nan 8.250 nan 0.000 0.462 209 P HA -0.076 nan 4.420 nan 0.000 0.265 209 P C -1.685 175.729 177.300 0.190 0.000 1.193 209 P CA 0.430 63.616 63.100 0.143 0.000 0.765 209 P CB 0.127 31.898 31.700 0.118 0.000 0.823 210 Y N 4.399 124.733 120.300 0.056 0.000 2.349 210 Y HA 0.431 4.981 4.550 0.001 0.000 0.324 210 Y C -0.968 175.012 175.900 0.134 0.000 1.005 210 Y CA -1.355 56.759 58.100 0.024 0.000 1.240 210 Y CB 0.431 38.783 38.460 -0.180 0.000 1.117 210 Y HN 0.205 nan 8.280 nan 0.000 0.463 211 F N 7.273 127.066 119.950 -0.261 0.000 2.495 211 F HA 0.341 4.869 4.527 0.001 0.000 0.365 211 F C -0.107 175.589 175.800 -0.174 0.000 1.090 211 F CA 0.570 58.493 58.000 -0.128 0.000 1.235 211 F CB 0.491 39.427 39.000 -0.106 0.000 1.119 211 F HN 0.602 nan 8.300 nan 0.000 0.562 212 I N 3.888 123.994 120.570 -0.774 0.000 3.620 212 I HA 0.105 4.276 4.170 0.001 0.000 0.255 212 I C -0.810 174.947 176.117 -0.600 0.000 1.124 212 I CA -0.551 60.441 61.300 -0.513 0.000 1.526 212 I CB 0.363 38.197 38.000 -0.277 0.000 1.681 212 I HN 0.340 nan 8.210 nan 0.000 0.420 213 Y N 0.782 120.780 120.300 -0.503 0.000 2.499 213 Y HA 0.280 4.831 4.550 0.001 0.000 0.347 213 Y C -1.856 173.830 175.900 -0.357 0.000 0.987 213 Y CA -2.181 55.742 58.100 -0.294 0.000 1.044 213 Y CB 1.568 40.095 38.460 0.112 0.000 1.245 213 Y HN -0.123 nan 8.280 nan 0.000 0.461 214 P HA -0.191 nan 4.420 nan 0.000 0.215 214 P C 1.492 178.801 177.300 0.014 0.000 1.157 214 P CA 2.134 65.342 63.100 0.180 0.000 0.874 214 P CB 0.072 31.877 31.700 0.175 0.000 0.790 215 G N -2.140 106.590 108.800 -0.116 0.000 2.470 215 G HA2 -0.127 3.834 3.960 0.001 0.000 0.220 215 G HA3 -0.127 3.834 3.960 0.001 0.000 0.220 215 G C 0.268 174.923 174.900 -0.407 0.000 1.121 215 G CA 0.205 45.126 45.100 -0.299 0.000 0.766 215 G HN 0.214 nan 8.290 nan 0.000 0.553 216 F N -0.098 119.738 119.950 -0.189 0.000 2.397 216 F HA 0.599 5.127 4.527 0.001 0.000 0.331 216 F C 0.452 175.970 175.800 -0.470 0.000 1.090 216 F CA -0.970 56.740 58.000 -0.483 0.000 1.065 216 F CB 2.104 40.554 39.000 -0.916 0.000 1.184 216 F HN -0.016 nan 8.300 nan 0.000 0.499 217 A N 4.153 126.799 122.820 -0.290 0.000 2.786 217 A HA 0.585 4.906 4.320 0.001 0.000 0.346 217 A C -1.064 176.497 177.584 -0.039 0.000 1.265 217 A CA -0.393 51.568 52.037 -0.127 0.000 0.858 217 A CB -0.650 18.296 19.000 -0.091 0.000 1.118 217 A HN 0.662 nan 8.150 nan 0.000 0.482 218 F N 0.920 120.973 119.950 0.172 0.000 2.378 218 F HA 0.584 5.112 4.527 0.001 0.000 0.325 218 F C 0.644 176.489 175.800 0.074 0.000 1.097 218 F CA -0.695 57.373 58.000 0.114 0.000 1.079 218 F CB 1.934 40.935 39.000 0.002 0.000 1.240 218 F HN 0.359 nan 8.300 nan 0.000 0.519 219 V N -0.400 119.656 119.914 0.236 0.000 2.823 219 V HA 0.975 5.096 4.120 0.001 0.000 0.312 219 V C -0.880 175.174 176.094 -0.066 0.000 1.072 219 V CA -1.003 61.364 62.300 0.112 0.000 0.937 219 V CB 1.223 33.125 31.823 0.131 0.000 1.013 219 V HN 0.968 nan 8.190 nan 0.000 0.430 220 A N 3.306 125.999 122.820 -0.212 0.000 2.435 220 A HA 1.030 5.351 4.320 0.001 0.000 0.304 220 A C -1.193 176.206 177.584 -0.307 0.000 1.064 220 A CA -0.675 51.003 52.037 -0.598 0.000 0.727 220 A CB 1.822 19.872 19.000 -1.583 0.000 1.284 220 A HN 2.083 nan 8.150 nan 0.000 0.415 221 Y N -0.924 119.182 120.300 -0.323 0.000 2.571 221 Y HA 0.763 5.313 4.550 0.001 0.000 0.341 221 Y C -3.332 172.548 175.900 -0.034 0.000 1.076 221 Y CA -3.076 54.939 58.100 -0.141 0.000 1.029 221 Y CB 0.725 39.139 38.460 -0.078 0.000 1.308 221 Y HN 0.419 nan 8.280 nan 0.000 0.461 222 P HA 0.187 nan 4.420 nan 0.000 0.269 222 P C -1.111 176.249 177.300 0.099 0.000 1.209 222 P CA 0.122 63.225 63.100 0.005 0.000 0.776 222 P CB 0.606 32.297 31.700 -0.013 0.000 0.876 223 N N 1.875 120.584 118.700 0.015 0.000 2.310 223 N HA 0.401 5.141 4.740 0.001 0.000 0.292 223 N C -0.571 174.961 175.510 0.036 0.000 1.049 223 N CA -0.516 52.560 53.050 0.044 0.000 0.849 223 N CB 1.184 39.642 38.487 -0.047 0.000 1.532 223 N HN 0.323 nan 8.380 nan 0.000 0.479 224 R N 0.065 120.597 120.500 0.054 0.000 3.923 224 R HA -0.240 4.101 4.340 0.001 0.000 0.435 224 R C -1.177 175.136 176.300 0.021 0.000 0.241 224 R CA 1.038 57.140 56.100 0.003 0.000 1.381 224 R CB -0.975 29.272 30.300 -0.088 0.000 1.052 224 R HN 0.682 nan 8.270 nan 0.000 0.540 225 D N -0.325 120.063 120.400 -0.020 0.000 2.373 225 D HA 0.346 4.986 4.640 0.001 0.000 0.227 225 D C -0.161 176.214 176.300 0.124 0.000 1.091 225 D CA 0.048 54.063 54.000 0.024 0.000 0.840 225 D CB 1.373 42.155 40.800 -0.030 0.000 1.060 225 D HN 0.399 nan 8.370 nan 0.000 0.502 226 S N 1.194 117.003 115.700 0.182 0.000 2.503 226 S HA -0.075 4.395 4.470 0.001 0.000 0.215 226 S C 2.025 176.852 174.600 0.378 0.000 1.003 226 S CA 0.630 59.015 58.200 0.309 0.000 0.910 226 S CB 0.165 63.510 63.200 0.241 0.000 0.790 226 S HN 0.752 nan 8.310 nan 0.000 0.514 227 T N 1.362 116.045 114.554 0.216 0.000 2.759 227 T HA -0.052 4.299 4.350 0.001 0.000 0.269 227 T C -0.930 173.904 174.700 0.223 0.000 1.042 227 T CA 1.194 63.436 62.100 0.238 0.000 1.140 227 T CB -1.866 66.973 68.868 -0.048 0.000 0.864 227 T HN 0.248 nan 8.240 nan 0.000 0.455 228 P HA -0.020 nan 4.420 nan 0.000 0.221 228 P C 0.559 177.664 177.300 -0.324 0.000 1.145 228 P CA 0.804 63.798 63.100 -0.178 0.000 0.795 228 P CB -0.351 31.152 31.700 -0.327 0.000 0.775 229 Y N -0.167 120.071 120.300 -0.104 0.000 2.571 229 Y HA -0.065 4.485 4.550 0.001 0.000 0.294 229 Y C 2.359 178.151 175.900 -0.179 0.000 1.141 229 Y CA 0.878 58.808 58.100 -0.282 0.000 1.308 229 Y CB -0.595 37.600 38.460 -0.442 0.000 1.002 229 Y HN -0.053 nan 8.280 nan 0.000 0.551 230 K N 0.636 121.047 120.400 0.018 0.000 2.147 230 K HA -0.221 4.100 4.320 0.001 0.000 0.205 230 K C 1.157 177.726 176.600 -0.051 0.000 1.049 230 K CA 1.907 58.156 56.287 -0.064 0.000 0.936 230 K CB 0.178 32.548 32.500 -0.218 0.000 0.722 230 K HN 0.225 nan 8.250 nan 0.000 0.446 231 E N -0.003 120.156 120.200 -0.068 0.000 2.099 231 E HA 0.039 4.389 4.350 0.001 0.000 0.191 231 E C 1.995 178.548 176.600 -0.079 0.000 0.962 231 E CA 0.654 57.013 56.400 -0.067 0.000 0.826 231 E CB -0.040 29.614 29.700 -0.076 0.000 0.788 231 E HN 0.179 nan 8.360 nan 0.000 0.461 232 R N -0.221 120.171 120.500 -0.180 0.000 2.096 232 R HA -0.133 4.207 4.340 0.001 0.000 0.240 232 R C 1.280 177.607 176.300 0.045 0.000 1.139 232 R CA 1.360 57.346 56.100 -0.190 0.000 0.952 232 R CB -0.248 29.741 30.300 -0.517 0.000 0.854 232 R HN 0.239 nan 8.270 nan 0.000 0.436 233 Y N 0.768 121.044 120.300 -0.040 0.000 2.466 233 Y HA 0.117 4.667 4.550 0.001 0.000 0.272 233 Y C 0.176 176.046 175.900 -0.049 0.000 1.169 233 Y CA -0.301 57.756 58.100 -0.073 0.000 1.285 233 Y CB -0.437 37.913 38.460 -0.184 0.000 1.078 233 Y HN 0.120 nan 8.280 nan 0.000 0.523 234 Q N 0.666 120.536 119.800 0.117 0.000 2.453 234 Q HA -0.202 4.139 4.340 0.001 0.000 0.330 234 Q C -0.212 175.881 176.000 0.155 0.000 1.417 234 Q CA 0.826 56.685 55.803 0.094 0.000 0.902 234 Q CB -2.208 26.585 28.738 0.090 0.000 1.154 234 Q HN 0.682 nan 8.270 nan 0.000 0.395 235 I N -4.446 116.187 120.570 0.106 0.000 2.954 235 I HA 0.297 4.468 4.170 0.001 0.000 0.312 235 I C -2.256 173.884 176.117 0.038 0.000 1.391 235 I CA -2.576 58.799 61.300 0.125 0.000 0.906 235 I CB 0.912 38.970 38.000 0.098 0.000 2.079 235 I HN -0.156 nan 8.210 nan 0.000 0.618 236 P HA -0.208 nan 4.420 nan 0.000 0.218 236 P C 1.477 178.759 177.300 -0.030 0.000 1.148 236 P CA 1.369 64.447 63.100 -0.036 0.000 0.822 236 P CB 0.140 31.822 31.700 -0.031 0.000 0.784 237 E N -0.119 120.089 120.200 0.014 0.000 2.482 237 E HA 0.003 4.354 4.350 0.001 0.000 0.196 237 E C 0.465 177.088 176.600 0.040 0.000 1.047 237 E CA 0.125 56.543 56.400 0.029 0.000 0.869 237 E CB -0.598 29.136 29.700 0.056 0.000 0.836 237 E HN 0.040 nan 8.360 nan 0.000 0.520 238 A N 1.586 124.424 122.820 0.030 0.000 2.409 238 A HA 0.115 4.436 4.320 0.001 0.000 0.267 238 A C 0.376 177.964 177.584 0.007 0.000 1.127 238 A CA -0.309 51.756 52.037 0.048 0.000 0.795 238 A CB 0.422 19.466 19.000 0.074 0.000 1.061 238 A HN 0.035 nan 8.150 nan 0.000 0.502 239 D N 0.951 121.390 120.400 0.066 0.000 2.301 239 D HA 0.011 4.651 4.640 0.001 0.000 0.206 239 D C -0.334 176.061 176.300 0.159 0.000 0.979 239 D CA 0.892 54.946 54.000 0.090 0.000 0.874 239 D CB 0.266 41.125 40.800 0.097 0.000 0.968 239 D HN 0.558 nan 8.370 nan 0.000 0.510 240 N N 0.793 119.593 118.700 0.167 0.000 2.448 240 N HA 0.382 5.123 4.740 0.001 0.000 0.279 240 N C -0.728 174.918 175.510 0.226 0.000 1.025 240 N CA -0.220 52.960 53.050 0.217 0.000 0.898 240 N CB 2.607 41.193 38.487 0.164 0.000 1.303 240 N HN -0.031 nan 8.380 nan 0.000 0.495 241 I N 1.885 122.641 120.570 0.311 0.000 2.468 241 I HA 0.417 4.587 4.170 0.001 0.000 0.285 241 I C -0.867 175.410 176.117 0.266 0.000 1.039 241 I CA -0.852 60.645 61.300 0.328 0.000 1.074 241 I CB 2.047 40.272 38.000 0.374 0.000 1.228 241 I HN 0.002 nan 8.210 nan 0.000 0.436 242 V N 5.894 125.827 119.914 0.032 0.000 2.711 242 V HA 0.503 4.624 4.120 0.001 0.000 0.304 242 V C -0.473 175.372 176.094 -0.414 0.000 1.097 242 V CA -0.709 61.491 62.300 -0.167 0.000 0.906 242 V CB 2.311 33.919 31.823 -0.358 0.000 1.015 242 V HN 0.657 nan 8.190 nan 0.000 0.427 243 R N 2.068 122.380 120.500 -0.313 0.000 2.494 243 R HA 0.831 5.171 4.340 0.001 0.000 0.305 243 R C 0.177 176.259 176.300 -0.364 0.000 0.959 243 R CA -0.294 55.559 56.100 -0.411 0.000 0.864 243 R CB 2.342 32.485 30.300 -0.263 0.000 1.159 243 R HN 0.985 nan 8.270 nan 0.000 0.446 244 G N 0.122 108.643 108.800 -0.465 0.000 2.815 244 G HA2 0.448 4.409 3.960 0.001 0.000 0.305 244 G HA3 0.448 4.409 3.960 0.001 0.000 0.305 244 G C -1.072 173.683 174.900 -0.242 0.000 1.277 244 G CA -0.364 44.587 45.100 -0.247 0.000 0.795 244 G HN 0.485 nan 8.290 nan 0.000 0.528 245 T N -1.735 112.538 114.554 -0.468 0.000 2.924 245 T HA 0.750 5.101 4.350 0.001 0.000 0.291 245 T C -0.670 173.646 174.700 -0.640 0.000 1.045 245 T CA -0.664 61.110 62.100 -0.544 0.000 1.015 245 T CB 1.596 70.112 68.868 -0.586 0.000 1.103 245 T HN 0.435 nan 8.240 nan 0.000 0.496 246 L N 2.098 123.014 121.223 -0.511 0.000 2.325 246 L HA 0.745 5.085 4.340 0.001 0.000 0.278 246 L C 0.532 177.153 176.870 -0.415 0.000 1.023 246 L CA -1.136 53.402 54.840 -0.504 0.000 0.811 246 L CB 1.534 43.188 42.059 -0.675 0.000 1.249 246 L HN 0.577 nan 8.230 nan 0.000 0.431 247 R N 1.166 121.489 120.500 -0.295 0.000 2.869 247 R HA 0.499 4.840 4.340 0.001 0.000 0.263 247 R C -1.279 174.994 176.300 -0.046 0.000 1.066 247 R CA -0.888 54.999 56.100 -0.355 0.000 0.960 247 R CB 1.815 31.742 30.300 -0.621 0.000 1.221 247 R HN 0.401 nan 8.270 nan 0.000 0.474 248 Y N 0.992 121.320 120.300 0.046 0.000 2.432 248 Y HA 0.149 4.700 4.550 0.001 0.000 0.322 248 Y C 1.094 177.049 175.900 0.092 0.000 1.246 248 Y CA -0.910 57.232 58.100 0.070 0.000 1.268 248 Y CB 1.099 39.575 38.460 0.027 0.000 1.276 248 Y HN 0.399 nan 8.280 nan 0.000 0.499 249 Q N 0.693 120.639 119.800 0.244 0.000 2.333 249 Q HA 0.232 4.572 4.340 0.001 0.000 0.299 249 Q C 0.760 176.851 176.000 0.152 0.000 1.067 249 Q CA 0.767 56.663 55.803 0.155 0.000 0.943 249 Q CB 0.438 29.223 28.738 0.078 0.000 1.233 249 Q HN 0.981 nan 8.270 nan 0.000 0.401 250 G N 2.369 111.257 108.800 0.146 0.000 2.268 250 G HA2 -0.390 3.570 3.960 0.001 0.000 0.240 250 G HA3 -0.390 3.570 3.960 0.001 0.000 0.240 250 G C 0.211 175.215 174.900 0.174 0.000 1.010 250 G CA 0.265 45.444 45.100 0.131 0.000 0.618 250 G HN 0.754 nan 8.290 nan 0.000 0.516 251 F N 2.779 122.766 119.950 0.063 0.000 2.069 251 F HA 0.051 4.579 4.527 0.001 0.000 0.298 251 F C 0.437 176.262 175.800 0.041 0.000 1.113 251 F CA 2.692 60.720 58.000 0.047 0.000 1.214 251 F CB -0.655 38.356 39.000 0.019 0.000 0.978 251 F HN 0.270 nan 8.300 nan 0.000 0.474 252 P HA -0.200 nan 4.420 nan 0.000 0.216 252 P C 1.132 178.422 177.300 -0.017 0.000 1.150 252 P CA 2.000 65.155 63.100 0.092 0.000 0.843 252 P CB -0.065 31.697 31.700 0.103 0.000 0.787 253 Q N -2.183 117.635 119.800 0.031 0.000 2.123 253 Q HA -0.071 4.270 4.340 0.001 0.000 0.199 253 Q C 1.894 177.900 176.000 0.010 0.000 0.966 253 Q CA 1.107 56.922 55.803 0.019 0.000 0.845 253 Q CB -0.968 27.820 28.738 0.083 0.000 0.907 253 Q HN 0.217 nan 8.270 nan 0.000 0.439 254 F N 0.219 120.094 119.950 -0.125 0.000 2.259 254 F HA -0.095 4.432 4.527 0.001 0.000 0.298 254 F C 1.577 177.252 175.800 -0.209 0.000 1.088 254 F CA 0.648 58.562 58.000 -0.144 0.000 1.358 254 F CB 0.128 39.031 39.000 -0.163 0.000 1.040 254 F HN 0.022 nan 8.300 nan 0.000 0.505 255 I N 0.647 121.099 120.570 -0.196 0.000 2.226 255 I HA -0.294 3.877 4.170 0.001 0.000 0.245 255 I C 2.403 178.389 176.117 -0.217 0.000 1.100 255 I CA 1.454 62.592 61.300 -0.270 0.000 1.374 255 I CB -1.240 36.531 38.000 -0.382 0.000 1.057 255 I HN 0.175 nan 8.210 nan 0.000 0.413 256 K N 0.905 121.191 120.400 -0.190 0.000 2.057 256 K HA -0.145 4.175 4.320 0.001 0.000 0.207 256 K C 2.088 178.564 176.600 -0.207 0.000 1.049 256 K CA 1.371 57.555 56.287 -0.172 0.000 0.931 256 K CB 0.067 32.472 32.500 -0.158 0.000 0.714 256 K HN 0.101 nan 8.250 nan 0.000 0.440 257 V N 1.813 121.563 119.914 -0.274 0.000 2.343 257 V HA -0.249 3.872 4.120 0.001 0.000 0.247 257 V C 2.300 178.232 176.094 -0.270 0.000 1.051 257 V CA 1.580 63.707 62.300 -0.289 0.000 1.036 257 V CB -0.404 31.230 31.823 -0.315 0.000 0.654 257 V HN 0.335 nan 8.190 nan 0.000 0.451 258 L N -0.566 120.446 121.223 -0.352 0.000 2.131 258 L HA -0.148 4.192 4.340 0.001 0.000 0.210 258 L C 2.425 179.265 176.870 -0.050 0.000 1.092 258 L CA 1.010 55.705 54.840 -0.243 0.000 0.759 258 L CB -0.617 41.302 42.059 -0.234 0.000 0.903 258 L HN 0.217 nan 8.230 nan 0.000 0.435 259 V N -0.232 119.636 119.914 -0.077 0.000 2.244 259 V HA -0.261 3.859 4.120 0.001 0.000 0.244 259 V C 2.091 178.178 176.094 -0.011 0.000 1.042 259 V CA 1.942 64.225 62.300 -0.029 0.000 1.006 259 V CB -0.501 31.289 31.823 -0.054 0.000 0.641 259 V HN 0.434 nan 8.190 nan 0.000 0.446 260 D N 0.091 120.462 120.400 -0.049 0.000 2.182 260 D HA -0.140 4.501 4.640 0.001 0.000 0.201 260 D C 1.911 178.222 176.300 0.018 0.000 0.986 260 D CA 1.343 55.323 54.000 -0.034 0.000 0.847 260 D CB -0.155 40.595 40.800 -0.083 0.000 0.942 260 D HN 0.419 nan 8.370 nan 0.000 0.467 261 I N -0.037 120.563 120.570 0.050 0.000 3.111 261 I HA -0.031 4.139 4.170 0.001 0.000 0.272 261 I C 1.637 177.886 176.117 0.221 0.000 1.268 261 I CA 0.607 62.001 61.300 0.157 0.000 1.467 261 I CB -0.120 38.000 38.000 0.201 0.000 1.087 261 I HN 0.072 nan 8.210 nan 0.000 0.467 262 G N 0.544 109.438 108.800 0.157 0.000 2.159 262 G HA2 -0.320 3.641 3.960 0.001 0.000 0.256 262 G HA3 -0.320 3.641 3.960 0.001 0.000 0.256 262 G C 0.675 175.650 174.900 0.125 0.000 0.977 262 G CA -0.094 45.074 45.100 0.112 0.000 0.652 262 G HN 0.296 nan 8.290 nan 0.000 0.531 263 F N 0.353 120.320 119.950 0.029 0.000 2.546 263 F HA 0.234 4.762 4.527 0.001 0.000 0.298 263 F C 2.365 178.189 175.800 0.040 0.000 1.120 263 F CA 1.257 59.290 58.000 0.054 0.000 1.456 263 F CB 0.083 39.105 39.000 0.037 0.000 1.088 263 F HN 0.280 nan 8.300 nan 0.000 0.572 264 L N -1.358 119.959 121.223 0.157 0.000 2.653 264 L HA 0.131 4.471 4.340 0.001 0.000 0.231 264 L C 1.011 177.909 176.870 0.047 0.000 1.153 264 L CA -0.165 54.730 54.840 0.091 0.000 0.933 264 L CB -0.429 41.668 42.059 0.064 0.000 1.175 264 L HN -0.126 nan 8.230 nan 0.000 0.473 265 S N 0.105 115.823 115.700 0.029 0.000 2.533 265 S HA -0.049 4.422 4.470 0.001 0.000 0.282 265 S C 0.849 175.443 174.600 -0.009 0.000 1.304 265 S CA -0.312 57.891 58.200 0.004 0.000 1.063 265 S CB 0.977 64.171 63.200 -0.010 0.000 0.881 265 S HN 0.318 nan 8.310 nan 0.000 0.493 266 D N 3.116 123.511 120.400 -0.009 0.000 2.347 266 D HA 0.038 4.679 4.640 0.001 0.000 0.213 266 D C 0.146 176.425 176.300 -0.035 0.000 0.985 266 D CA 0.358 54.349 54.000 -0.015 0.000 0.879 266 D CB 0.181 40.977 40.800 -0.007 0.000 0.919 266 D HN 0.709 nan 8.370 nan 0.000 0.526 267 E N 1.299 121.474 120.200 -0.041 0.000 2.415 267 E HA 0.020 4.371 4.350 0.001 0.000 0.263 267 E C -0.192 176.347 176.600 -0.101 0.000 0.995 267 E CA 0.396 56.761 56.400 -0.059 0.000 0.915 267 E CB 0.619 30.290 29.700 -0.049 0.000 0.951 267 E HN 0.336 nan 8.360 nan 0.000 0.449 268 E N 2.978 123.112 120.200 -0.111 0.000 2.259 268 E HA 0.090 4.440 4.350 0.001 0.000 0.281 268 E C -0.378 176.084 176.600 -0.230 0.000 1.027 268 E CA -0.454 55.851 56.400 -0.158 0.000 0.838 268 E CB 0.924 30.552 29.700 -0.120 0.000 1.066 268 E HN 0.267 nan 8.360 nan 0.000 0.401 269 Q N 2.557 122.122 119.800 -0.392 0.000 2.312 269 Q HA 0.224 4.565 4.340 0.001 0.000 0.263 269 Q C -1.940 173.730 176.000 -0.551 0.000 0.995 269 Q CA -2.219 53.206 55.803 -0.630 0.000 0.853 269 Q CB 1.386 29.262 28.738 -1.437 0.000 1.300 269 Q HN 0.282 nan 8.270 nan 0.000 0.448 270 P HA -0.096 nan 4.420 nan 0.000 0.222 270 P C 0.712 177.942 177.300 -0.116 0.000 1.147 270 P CA 0.973 63.975 63.100 -0.162 0.000 0.790 270 P CB 0.022 31.694 31.700 -0.047 0.000 0.780 271 F N -2.701 117.218 119.950 -0.050 0.000 2.797 271 F HA 0.247 4.775 4.527 0.001 0.000 0.302 271 F C 0.888 176.641 175.800 -0.079 0.000 1.130 271 F CA 0.237 58.203 58.000 -0.057 0.000 1.387 271 F CB -1.147 37.822 39.000 -0.051 0.000 1.107 271 F HN -0.232 nan 8.300 nan 0.000 0.577 272 L N 1.025 122.066 121.223 -0.304 0.000 3.062 272 L HA 0.307 4.648 4.340 0.001 0.000 0.255 272 L C 1.657 178.429 176.870 -0.163 0.000 1.274 272 L CA -0.021 54.692 54.840 -0.212 0.000 1.047 272 L CB 0.098 41.947 42.059 -0.349 0.000 1.402 272 L HN 0.166 nan 8.230 nan 0.000 0.550 273 K N 0.378 120.711 120.400 -0.111 0.000 2.334 273 K HA 0.122 4.442 4.320 0.001 0.000 0.195 273 K C 0.530 177.091 176.600 -0.066 0.000 1.045 273 K CA 0.274 56.509 56.287 -0.087 0.000 1.004 273 K CB 0.834 33.291 32.500 -0.072 0.000 0.837 273 K HN 0.246 nan 8.250 nan 0.000 0.510 274 E N -0.616 119.551 120.200 -0.056 0.000 2.299 274 E HA 0.391 4.742 4.350 0.001 0.000 0.265 274 E C -1.391 175.169 176.600 -0.067 0.000 0.911 274 E CA -0.733 55.637 56.400 -0.050 0.000 0.789 274 E CB 1.703 31.384 29.700 -0.030 0.000 1.246 274 E HN 0.173 nan 8.360 nan 0.000 0.427 275 A N 4.786 127.566 122.820 -0.067 0.000 3.092 275 A HA 0.126 4.446 4.320 0.001 0.000 0.278 275 A C -0.019 177.517 177.584 -0.081 0.000 1.956 275 A CA 0.342 52.328 52.037 -0.085 0.000 1.501 275 A CB -1.253 17.710 19.000 -0.061 0.000 0.977 275 A HN 0.442 nan 8.150 nan 0.000 0.607 276 I N 1.844 122.354 120.570 -0.101 0.000 2.532 276 I HA 0.227 4.397 4.170 0.001 0.000 0.292 276 I C -2.049 174.006 176.117 -0.104 0.000 1.014 276 I CA -2.397 58.859 61.300 -0.074 0.000 1.340 276 I CB 1.272 39.245 38.000 -0.045 0.000 1.422 276 I HN 0.248 nan 8.210 nan 0.000 0.528 277 P HA -0.106 nan 4.420 nan 0.000 0.266 277 P C 0.027 177.354 177.300 0.045 0.000 1.193 277 P CA 0.292 63.402 63.100 0.016 0.000 0.770 277 P CB 0.371 32.105 31.700 0.057 0.000 0.836 278 W N 2.388 123.730 121.300 0.071 0.000 2.325 278 W HA -0.224 4.437 4.660 0.001 0.000 0.299 278 W C 2.072 178.674 176.519 0.139 0.000 1.215 278 W CA 1.124 58.532 57.345 0.106 0.000 1.244 278 W CB -0.306 29.212 29.460 0.097 0.000 1.140 278 W HN 0.422 nan 8.180 nan 0.000 0.523 279 K N 0.157 120.781 120.400 0.374 0.000 1.990 279 K HA -0.290 4.031 4.320 0.001 0.000 0.225 279 K C 1.709 178.436 176.600 0.211 0.000 1.053 279 K CA 2.102 58.554 56.287 0.275 0.000 0.982 279 K CB -0.767 31.831 32.500 0.163 0.000 0.734 279 K HN 0.167 nan 8.250 nan 0.000 0.448 280 E N 0.251 120.520 120.200 0.114 0.000 2.086 280 E HA -0.286 4.065 4.350 0.001 0.000 0.200 280 E C 2.097 178.714 176.600 0.027 0.000 1.012 280 E CA 1.282 57.702 56.400 0.032 0.000 0.812 280 E CB -0.221 29.472 29.700 -0.011 0.000 0.743 280 E HN 0.405 nan 8.360 nan 0.000 0.453 281 A N 1.115 123.986 122.820 0.085 0.000 1.859 281 A HA -0.305 4.016 4.320 0.001 0.000 0.218 281 A C 2.520 180.216 177.584 0.187 0.000 1.209 281 A CA 3.272 55.375 52.037 0.109 0.000 0.639 281 A CB -1.571 17.427 19.000 -0.004 0.000 0.835 281 A HN 0.498 nan 8.150 nan 0.000 0.450 282 T N -1.061 113.743 114.554 0.417 0.000 2.684 282 T HA -0.294 4.057 4.350 0.001 0.000 0.267 282 T C 1.933 176.787 174.700 0.257 0.000 1.036 282 T CA 2.038 64.425 62.100 0.479 0.000 1.148 282 T CB -0.742 68.556 68.868 0.717 0.000 0.863 282 T HN 0.684 nan 8.240 nan 0.000 0.436 283 Q N 1.768 121.669 119.800 0.168 0.000 2.135 283 Q HA -0.076 4.265 4.340 0.001 0.000 0.204 283 Q C 2.150 178.137 176.000 -0.022 0.000 0.981 283 Q CA 1.671 57.510 55.803 0.059 0.000 0.856 283 Q CB -0.411 28.338 28.738 0.020 0.000 0.902 283 Q HN 0.584 nan 8.270 nan 0.000 0.425 284 K N 0.251 120.587 120.400 -0.108 0.000 2.007 284 K HA 0.046 4.367 4.320 0.001 0.000 0.206 284 K C 2.200 178.717 176.600 -0.137 0.000 1.047 284 K CA 1.470 57.583 56.287 -0.291 0.000 0.937 284 K CB -0.182 31.843 32.500 -0.793 0.000 0.718 284 K HN 0.233 nan 8.250 nan 0.000 0.438 285 I N 1.074 121.627 120.570 -0.029 0.000 2.264 285 I HA -0.265 3.906 4.170 0.001 0.000 0.248 285 I C 2.142 178.280 176.117 0.036 0.000 1.111 285 I CA 1.118 62.424 61.300 0.011 0.000 1.382 285 I CB -0.200 37.678 38.000 -0.203 0.000 1.060 285 I HN -0.048 nan 8.210 nan 0.000 0.418 286 V N -0.281 119.689 119.914 0.094 0.000 2.591 286 V HA -0.094 4.027 4.120 0.001 0.000 0.249 286 V C 0.812 176.947 176.094 0.069 0.000 1.053 286 V CA 0.829 63.209 62.300 0.133 0.000 1.068 286 V CB -0.618 31.326 31.823 0.202 0.000 0.689 286 V HN 0.481 nan 8.190 nan 0.000 0.462 287 K N -0.792 119.625 120.400 0.029 0.000 3.228 287 K HA -0.084 4.236 4.320 0.001 0.000 0.264 287 K C -0.160 176.442 176.600 0.003 0.000 1.204 287 K CA 0.356 56.646 56.287 0.004 0.000 0.797 287 K CB -1.665 30.843 32.500 0.014 0.000 1.344 287 K HN 0.509 nan 8.250 nan 0.000 0.505 288 A N 0.164 122.982 122.820 -0.003 0.000 2.303 288 A HA 0.561 4.881 4.320 0.001 0.000 0.317 288 A C 1.252 178.821 177.584 -0.025 0.000 1.149 288 A CA -0.295 51.735 52.037 -0.011 0.000 0.822 288 A CB 0.952 19.946 19.000 -0.009 0.000 1.131 288 A HN 0.256 nan 8.150 nan 0.000 0.493 289 S N 0.191 115.876 115.700 -0.025 0.000 2.442 289 S HA 0.036 4.507 4.470 0.001 0.000 0.236 289 S C 0.986 175.568 174.600 -0.030 0.000 1.007 289 S CA 1.426 59.610 58.200 -0.026 0.000 0.965 289 S CB -0.149 63.037 63.200 -0.023 0.000 0.773 289 S HN 0.895 nan 8.310 nan 0.000 0.504 290 S N -1.740 113.940 115.700 -0.032 0.000 2.727 290 S HA 0.650 5.121 4.470 0.001 0.000 0.278 290 S C -0.564 174.020 174.600 -0.027 0.000 1.186 290 S CA -0.063 58.119 58.200 -0.030 0.000 0.836 290 S CB 0.913 64.096 63.200 -0.029 0.000 1.186 290 S HN 0.089 nan 8.310 nan 0.000 0.499 291 A N 1.174 123.985 122.820 -0.016 0.000 2.379 291 A HA 0.470 4.790 4.320 0.001 0.000 0.236 291 A C 0.607 178.187 177.584 -0.008 0.000 1.272 291 A CA 0.335 52.375 52.037 0.006 0.000 0.886 291 A CB -0.800 18.216 19.000 0.026 0.000 0.962 291 A HN 1.061 nan 8.150 nan 0.000 0.504 292 S N -0.393 115.285 115.700 -0.037 0.000 2.584 292 S HA 0.245 4.716 4.470 0.001 0.000 0.273 292 S C 0.631 175.155 174.600 -0.128 0.000 1.311 292 S CA -0.277 57.890 58.200 -0.055 0.000 1.034 292 S CB 0.891 64.064 63.200 -0.046 0.000 0.939 292 S HN 0.442 nan 8.310 nan 0.000 0.513 293 E N 2.057 122.170 120.200 -0.146 0.000 2.070 293 E HA -0.277 4.074 4.350 0.001 0.000 0.197 293 E C 2.035 178.477 176.600 -0.263 0.000 1.004 293 E CA 1.865 58.092 56.400 -0.289 0.000 0.805 293 E CB -0.380 29.226 29.700 -0.157 0.000 0.744 293 E HN 0.795 nan 8.360 nan 0.000 0.451 294 Q N 0.999 120.712 119.800 -0.144 0.000 1.978 294 Q HA -0.249 4.091 4.340 0.001 0.000 0.211 294 Q C 2.009 177.940 176.000 -0.115 0.000 1.013 294 Q CA 2.224 57.962 55.803 -0.108 0.000 0.869 294 Q CB -0.345 28.352 28.738 -0.067 0.000 0.953 294 Q HN 0.276 nan 8.270 nan 0.000 0.415 295 D N 0.470 120.810 120.400 -0.100 0.000 2.092 295 D HA -0.159 4.481 4.640 0.001 0.000 0.193 295 D C 1.883 178.123 176.300 -0.100 0.000 0.994 295 D CA 1.294 55.246 54.000 -0.080 0.000 0.828 295 D CB -0.229 40.535 40.800 -0.060 0.000 0.963 295 D HN 0.196 nan 8.370 nan 0.000 0.450 296 I N 0.269 120.746 120.570 -0.155 0.000 2.163 296 I HA -0.255 3.916 4.170 0.001 0.000 0.243 296 I C 2.272 178.276 176.117 -0.188 0.000 1.085 296 I CA 0.781 61.978 61.300 -0.171 0.000 1.347 296 I CB -0.309 37.515 38.000 -0.295 0.000 1.044 296 I HN -0.033 nan 8.210 nan 0.000 0.408 297 V N 0.992 120.728 119.914 -0.297 0.000 2.343 297 V HA -0.268 3.853 4.120 0.001 0.000 0.247 297 V C 2.661 178.712 176.094 -0.071 0.000 1.051 297 V CA 2.226 64.413 62.300 -0.188 0.000 1.036 297 V CB -0.800 30.903 31.823 -0.201 0.000 0.654 297 V HN 0.612 nan 8.190 nan 0.000 0.451 298 S N 0.915 116.573 115.700 -0.071 0.000 2.382 298 S HA -0.230 4.241 4.470 0.001 0.000 0.228 298 S C 2.101 176.699 174.600 -0.004 0.000 1.027 298 S CA 1.872 60.053 58.200 -0.032 0.000 0.991 298 S CB -0.943 62.236 63.200 -0.035 0.000 0.823 298 S HN 0.761 nan 8.310 nan 0.000 0.469 299 T N 0.959 115.509 114.554 -0.007 0.000 2.812 299 T HA 0.113 4.464 4.350 0.001 0.000 0.264 299 T C 1.877 176.606 174.700 0.049 0.000 1.042 299 T CA 1.013 63.124 62.100 0.018 0.000 1.140 299 T CB -0.851 68.027 68.868 0.016 0.000 0.870 299 T HN 0.418 nan 8.240 nan 0.000 0.445 300 I N 1.081 121.688 120.570 0.061 0.000 2.127 300 I HA -0.157 4.014 4.170 0.001 0.000 0.241 300 I C 2.761 178.974 176.117 0.160 0.000 1.075 300 I CA 1.227 62.594 61.300 0.111 0.000 1.334 300 I CB -0.495 37.587 38.000 0.137 0.000 1.040 300 I HN 0.150 nan 8.210 nan 0.000 0.405 301 V N 0.082 120.085 119.914 0.150 0.000 2.270 301 V HA -0.244 3.877 4.120 0.001 0.000 0.245 301 V C 2.489 178.694 176.094 0.185 0.000 1.043 301 V CA 2.094 64.529 62.300 0.224 0.000 1.014 301 V CB -0.643 31.217 31.823 0.061 0.000 0.645 301 V HN 0.360 nan 8.190 nan 0.000 0.447 302 S N 0.806 116.563 115.700 0.094 0.000 2.420 302 S HA -0.203 4.267 4.470 0.001 0.000 0.237 302 S C 1.718 176.356 174.600 0.063 0.000 1.023 302 S CA 1.638 59.878 58.200 0.067 0.000 0.991 302 S CB -0.370 62.852 63.200 0.036 0.000 0.792 302 S HN 0.651 nan 8.310 nan 0.000 0.488 303 N N 0.752 119.492 118.700 0.066 0.000 2.432 303 N HA 0.222 4.962 4.740 0.001 0.000 0.174 303 N C 0.415 175.932 175.510 0.012 0.000 1.037 303 N CA 0.403 53.475 53.050 0.036 0.000 0.892 303 N CB -0.087 38.419 38.487 0.032 0.000 1.049 303 N HN 0.322 nan 8.380 nan 0.000 0.442 304 A N 0.776 123.613 122.820 0.028 0.000 2.304 304 A HA 0.587 4.908 4.320 0.001 0.000 0.301 304 A C -0.035 177.432 177.584 -0.195 0.000 1.132 304 A CA -0.184 51.773 52.037 -0.133 0.000 0.819 304 A CB 0.552 19.425 19.000 -0.212 0.000 1.094 304 A HN 0.016 nan 8.150 nan 0.000 0.492 305 T N 1.968 116.296 114.554 -0.377 0.000 2.829 305 T HA 0.646 4.996 4.350 0.001 0.000 0.282 305 T C -0.817 173.551 174.700 -0.554 0.000 0.990 305 T CA 0.262 62.210 62.100 -0.254 0.000 1.028 305 T CB 0.270 69.062 68.868 -0.127 0.000 0.951 305 T HN 0.371 nan 8.240 nan 0.000 0.460 306 F N 0.141 120.088 119.950 -0.004 0.000 2.639 306 F HA 0.447 4.975 4.527 0.001 0.000 0.339 306 F C 1.613 177.415 175.800 0.004 0.000 1.071 306 F CA -1.159 56.841 58.000 -0.001 0.000 0.994 306 F CB 1.200 40.201 39.000 0.001 0.000 1.341 306 F HN 0.554 nan 8.300 nan 0.000 0.498 307 E N -0.282 120.044 120.200 0.211 0.000 2.158 307 E HA 0.052 4.402 4.350 0.001 0.000 0.191 307 E C 0.196 176.860 176.600 0.106 0.000 0.982 307 E CA 0.842 57.313 56.400 0.118 0.000 0.823 307 E CB 0.375 30.131 29.700 0.094 0.000 0.766 307 E HN 0.369 nan 8.360 nan 0.000 0.468 308 S N -1.930 113.843 115.700 0.122 0.000 2.636 308 S HA 0.093 4.564 4.470 0.001 0.000 0.268 308 S C 0.780 175.396 174.600 0.026 0.000 1.159 308 S CA -0.028 58.211 58.200 0.065 0.000 0.815 308 S CB 0.960 64.184 63.200 0.040 0.000 1.130 308 S HN 0.127 nan 8.310 nan 0.000 0.471 309 T N 0.292 114.843 114.554 -0.006 0.000 2.788 309 T HA -0.026 4.324 4.350 0.001 0.000 0.268 309 T C 1.218 175.875 174.700 -0.072 0.000 1.044 309 T CA 1.478 63.547 62.100 -0.051 0.000 1.139 309 T CB -0.549 68.298 68.868 -0.035 0.000 0.867 309 T HN 0.571 nan 8.240 nan 0.000 0.454 310 E N 1.367 121.545 120.200 -0.037 0.000 2.072 310 E HA -0.110 4.241 4.350 0.001 0.000 0.191 310 E C 2.192 178.769 176.600 -0.038 0.000 0.985 310 E CA 1.227 57.606 56.400 -0.035 0.000 0.801 310 E CB -0.433 29.257 29.700 -0.016 0.000 0.750 310 E HN 0.783 nan 8.360 nan 0.000 0.452 311 E N 1.024 121.219 120.200 -0.009 0.000 2.051 311 E HA -0.240 4.111 4.350 0.001 0.000 0.192 311 E C 2.199 178.773 176.600 -0.043 0.000 0.991 311 E CA 1.137 57.555 56.400 0.031 0.000 0.799 311 E CB 0.030 29.799 29.700 0.115 0.000 0.748 311 E HN 0.231 nan 8.360 nan 0.000 0.449 312 Q N 0.302 119.967 119.800 -0.225 0.000 2.030 312 Q HA -0.215 4.126 4.340 0.001 0.000 0.204 312 Q C 2.119 177.886 176.000 -0.387 0.000 0.986 312 Q CA 1.626 56.993 55.803 -0.727 0.000 0.843 312 Q CB 0.049 28.294 28.738 -0.822 0.000 0.904 312 Q HN 0.063 nan 8.270 nan 0.000 0.420 313 K N 0.389 120.660 120.400 -0.215 0.000 2.063 313 K HA -0.205 4.115 4.320 0.001 0.000 0.208 313 K C 2.150 178.711 176.600 -0.065 0.000 1.048 313 K CA 1.554 57.770 56.287 -0.118 0.000 0.928 313 K CB -0.381 32.073 32.500 -0.077 0.000 0.713 313 K HN 0.243 nan 8.250 nan 0.000 0.442 314 R N 0.894 121.364 120.500 -0.051 0.000 2.066 314 R HA 0.003 4.344 4.340 0.001 0.000 0.232 314 R C 2.434 178.751 176.300 0.029 0.000 1.131 314 R CA 1.035 57.125 56.100 -0.017 0.000 0.955 314 R CB -0.229 30.063 30.300 -0.013 0.000 0.851 314 R HN 0.078 nan 8.270 nan 0.000 0.432 315 I N 0.234 120.846 120.570 0.070 0.000 2.286 315 I HA -0.253 3.917 4.170 0.001 0.000 0.248 315 I C 2.112 178.340 176.117 0.184 0.000 1.115 315 I CA 0.934 62.363 61.300 0.216 0.000 1.392 315 I CB -0.117 38.057 38.000 0.290 0.000 1.065 315 I HN 0.084 nan 8.210 nan 0.000 0.418 316 V N 1.021 120.970 119.914 0.060 0.000 2.358 316 V HA -0.275 3.845 4.120 0.001 0.000 0.246 316 V C 2.711 178.886 176.094 0.136 0.000 1.047 316 V CA 1.985 64.347 62.300 0.104 0.000 1.035 316 V CB -0.904 30.944 31.823 0.042 0.000 0.658 316 V HN 0.495 nan 8.190 nan 0.000 0.452 317 A N 0.393 123.264 122.820 0.086 0.000 1.972 317 A HA -0.076 4.245 4.320 0.001 0.000 0.219 317 A C 2.378 180.015 177.584 0.089 0.000 1.169 317 A CA 1.820 53.906 52.037 0.081 0.000 0.635 317 A CB -1.061 17.962 19.000 0.038 0.000 0.810 317 A HN 0.536 nan 8.150 nan 0.000 0.446 318 G N -0.168 108.684 108.800 0.087 0.000 2.402 318 G HA2 -0.143 3.818 3.960 0.001 0.000 0.216 318 G HA3 -0.143 3.818 3.960 0.001 0.000 0.216 318 G C 1.543 176.549 174.900 0.176 0.000 1.162 318 G CA 0.977 46.111 45.100 0.057 0.000 0.777 318 G HN 0.433 nan 8.290 nan 0.000 0.539 319 L N 0.080 121.403 121.223 0.167 0.000 2.046 319 L HA -0.044 4.297 4.340 0.001 0.000 0.208 319 L C 2.811 179.386 176.870 -0.492 0.000 1.077 319 L CA 1.606 56.360 54.840 -0.144 0.000 0.747 319 L CB -0.302 41.590 42.059 -0.277 0.000 0.896 319 L HN 0.232 nan 8.230 nan 0.000 0.432 320 K N -0.434 119.749 120.400 -0.362 0.000 2.057 320 K HA -0.270 4.051 4.320 0.001 0.000 0.207 320 K C 2.101 178.613 176.600 -0.148 0.000 1.049 320 K CA 1.684 57.789 56.287 -0.304 0.000 0.931 320 K CB -0.355 32.189 32.500 0.074 0.000 0.714 320 K HN 0.290 nan 8.250 nan 0.000 0.440 321 W N 1.427 122.611 121.300 -0.194 0.000 2.342 321 W HA -0.188 4.472 4.660 0.001 0.000 0.297 321 W C 1.323 177.726 176.519 -0.194 0.000 1.213 321 W CA 1.338 58.590 57.345 -0.156 0.000 1.251 321 W CB -0.124 29.253 29.460 -0.139 0.000 1.136 321 W HN 0.049 nan 8.180 nan 0.000 0.526 322 L N 0.426 121.589 121.223 -0.099 0.000 2.191 322 L HA -0.020 4.320 4.340 0.001 0.000 0.212 322 L C 2.111 178.670 176.870 -0.518 0.000 1.103 322 L CA 1.441 56.090 54.840 -0.317 0.000 0.769 322 L CB -0.954 40.960 42.059 -0.241 0.000 0.908 322 L HN 0.374 nan 8.230 nan 0.000 0.438 323 G N 0.007 108.510 108.800 -0.494 0.000 2.144 323 G HA2 -0.273 3.688 3.960 0.001 0.000 0.218 323 G HA3 -0.273 3.688 3.960 0.001 0.000 0.218 323 G C 0.769 175.340 174.900 -0.549 0.000 0.988 323 G CA 0.264 45.112 45.100 -0.420 0.000 0.659 323 G HN 0.502 nan 8.290 nan 0.000 0.522 324 I N -2.860 117.223 120.570 -0.811 0.000 3.334 324 I HA 0.352 4.523 4.170 0.001 0.000 0.282 324 I C 1.594 177.727 176.117 0.027 0.000 1.313 324 I CA 0.618 61.458 61.300 -0.766 0.000 1.396 324 I CB -0.327 37.152 38.000 -0.868 0.000 1.054 324 I HN 0.196 nan 8.210 nan 0.000 0.495 325 F N 1.322 121.254 119.950 -0.030 0.000 2.661 325 F HA 0.272 4.800 4.527 0.001 0.000 0.306 325 F C 1.447 177.290 175.800 0.071 0.000 1.094 325 F CA -0.833 57.197 58.000 0.050 0.000 1.254 325 F CB 0.370 39.380 39.000 0.016 0.000 1.040 325 F HN 0.139 nan 8.300 nan 0.000 0.562 326 S N -1.043 114.796 115.700 0.233 0.000 2.719 326 S HA 0.203 4.673 4.470 0.001 0.000 0.285 326 S C 0.546 175.262 174.600 0.194 0.000 1.137 326 S CA -0.711 57.593 58.200 0.173 0.000 1.012 326 S CB 1.148 64.406 63.200 0.095 0.000 1.134 326 S HN 0.059 nan 8.310 nan 0.000 0.544 327 D N 0.049 120.529 120.400 0.133 0.000 2.328 327 D HA 0.079 4.719 4.640 0.001 0.000 0.226 327 D C 0.143 176.513 176.300 0.116 0.000 1.066 327 D CA 0.217 54.283 54.000 0.111 0.000 0.861 327 D CB 0.066 40.908 40.800 0.071 0.000 0.912 327 D HN 0.473 nan 8.370 nan 0.000 0.521 328 K N 2.189 122.686 120.400 0.161 0.000 2.412 328 K HA 0.009 4.330 4.320 0.001 0.000 0.284 328 K C 0.078 176.779 176.600 0.168 0.000 1.046 328 K CA -0.066 56.323 56.287 0.170 0.000 0.999 328 K CB 0.572 33.204 32.500 0.221 0.000 0.941 328 K HN -0.153 nan 8.250 nan 0.000 0.474 329 K N 4.112 124.551 120.400 0.065 0.000 2.355 329 K HA 0.094 4.415 4.320 0.001 0.000 0.270 329 K C 0.389 176.927 176.600 -0.103 0.000 1.003 329 K CA -0.067 56.204 56.287 -0.026 0.000 0.957 329 K CB 0.558 33.043 32.500 -0.024 0.000 0.939 329 K HN 0.502 nan 8.250 nan 0.000 0.482 330 I N 0.995 121.380 120.570 -0.308 0.000 2.886 330 I HA 0.024 4.195 4.170 0.001 0.000 0.299 330 I C 0.568 176.557 176.117 -0.213 0.000 1.044 330 I CA -0.246 60.767 61.300 -0.478 0.000 1.310 330 I CB 1.116 38.630 38.000 -0.811 0.000 1.441 330 I HN 0.479 nan 8.210 nan 0.000 0.578 331 T N 5.315 119.784 114.554 -0.142 0.000 3.151 331 T HA 0.198 4.549 4.350 0.001 0.000 0.332 331 T C -2.298 172.343 174.700 -0.098 0.000 1.245 331 T CA -1.153 60.907 62.100 -0.068 0.000 1.019 331 T CB -0.243 68.624 68.868 -0.003 0.000 1.109 331 T HN 0.395 nan 8.240 nan 0.000 0.621 332 P HA -0.001 nan 4.420 nan 0.000 0.255 332 P C 0.106 177.354 177.300 -0.087 0.000 1.161 332 P CA 0.066 63.095 63.100 -0.118 0.000 0.768 332 P CB 0.646 32.287 31.700 -0.098 0.000 0.746 333 R N 2.522 122.965 120.500 -0.095 0.000 2.590 333 R HA 0.210 4.551 4.340 0.001 0.000 0.410 333 R C 1.706 177.953 176.300 -0.088 0.000 1.010 333 R CA 0.214 56.272 56.100 -0.071 0.000 1.155 333 R CB -0.013 30.261 30.300 -0.044 0.000 1.455 333 R HN 0.738 nan 8.270 nan 0.000 0.567 334 G N 1.460 110.186 108.800 -0.124 0.000 2.623 334 G HA2 -0.343 3.617 3.960 0.001 0.000 0.241 334 G HA3 -0.343 3.617 3.960 0.001 0.000 0.241 334 G C 0.392 175.183 174.900 -0.181 0.000 1.114 334 G CA 0.601 45.606 45.100 -0.159 0.000 0.682 334 G HN 0.349 nan 8.290 nan 0.000 0.524 335 N N 0.891 119.516 118.700 -0.124 0.000 2.487 335 N HA 0.575 5.316 4.740 0.001 0.000 0.292 335 N C 1.298 176.753 175.510 -0.093 0.000 1.108 335 N CA 0.356 53.342 53.050 -0.107 0.000 0.956 335 N CB 1.524 39.976 38.487 -0.059 0.000 1.176 335 N HN 0.409 nan 8.380 nan 0.000 0.484 336 A N 1.599 124.360 122.820 -0.098 0.000 1.877 336 A HA -0.157 4.163 4.320 0.001 0.000 0.216 336 A C 2.017 179.614 177.584 0.021 0.000 1.186 336 A CA 1.200 53.179 52.037 -0.096 0.000 0.620 336 A CB -0.588 18.316 19.000 -0.160 0.000 0.822 336 A HN 0.599 nan 8.150 nan 0.000 0.443 337 L N 0.339 121.581 121.223 0.032 0.000 1.994 337 L HA -0.182 4.158 4.340 0.001 0.000 0.208 337 L C 1.750 178.662 176.870 0.070 0.000 1.071 337 L CA 2.799 57.685 54.840 0.076 0.000 0.745 337 L CB -0.818 41.269 42.059 0.046 0.000 0.892 337 L HN 0.403 nan 8.230 nan 0.000 0.431 338 D N -0.943 119.474 120.400 0.029 0.000 2.104 338 D HA -0.199 4.441 4.640 0.001 0.000 0.194 338 D C 2.255 178.579 176.300 0.040 0.000 0.994 338 D CA 2.157 56.168 54.000 0.018 0.000 0.830 338 D CB -0.507 40.287 40.800 -0.010 0.000 0.959 338 D HN 0.589 nan 8.370 nan 0.000 0.452 339 T N -0.436 114.141 114.554 0.038 0.000 2.684 339 T HA -0.194 4.157 4.350 0.001 0.000 0.267 339 T C 1.963 176.811 174.700 0.248 0.000 1.036 339 T CA 0.939 63.072 62.100 0.054 0.000 1.148 339 T CB -0.701 68.132 68.868 -0.058 0.000 0.863 339 T HN 0.078 nan 8.240 nan 0.000 0.436 340 L N 1.188 122.629 121.223 0.363 0.000 2.012 340 L HA 0.004 4.345 4.340 0.001 0.000 0.210 340 L C 2.724 179.734 176.870 0.233 0.000 1.073 340 L CA 1.254 56.375 54.840 0.469 0.000 0.748 340 L CB -1.211 41.136 42.059 0.481 0.000 0.891 340 L HN 0.480 nan 8.230 nan 0.000 0.431 341 C N -0.376 118.993 119.300 0.116 0.000 2.403 341 C HA -0.190 4.270 4.460 0.001 0.000 0.277 341 C C 3.006 177.989 174.990 -0.012 0.000 1.248 341 C CA 0.690 59.699 59.018 -0.015 0.000 1.762 341 C CB -1.743 25.969 27.740 -0.047 0.000 2.014 341 C HN 0.744 nan 8.230 nan 0.000 0.486 342 A N -0.046 122.806 122.820 0.053 0.000 1.883 342 A HA -0.207 4.114 4.320 0.001 0.000 0.217 342 A C 2.211 179.840 177.584 0.076 0.000 1.186 342 A CA 2.615 54.683 52.037 0.051 0.000 0.624 342 A CB -1.089 17.947 19.000 0.060 0.000 0.822 342 A HN 0.562 nan 8.150 nan 0.000 0.444 343 T N 0.416 115.064 114.554 0.157 0.000 2.821 343 T HA -0.022 4.329 4.350 0.001 0.000 0.267 343 T C 1.808 176.542 174.700 0.057 0.000 1.046 343 T CA 1.272 63.461 62.100 0.148 0.000 1.139 343 T CB -0.358 68.668 68.868 0.264 0.000 0.871 343 T HN 0.367 nan 8.240 nan 0.000 0.454 344 L N 0.940 122.189 121.223 0.043 0.000 2.012 344 L HA -0.122 4.219 4.340 0.001 0.000 0.210 344 L C 2.887 179.767 176.870 0.017 0.000 1.073 344 L CA 1.242 56.099 54.840 0.027 0.000 0.748 344 L CB -0.661 41.330 42.059 -0.114 0.000 0.891 344 L HN 0.198 nan 8.230 nan 0.000 0.431 345 E N 0.139 120.299 120.200 -0.068 0.000 2.049 345 E HA -0.291 4.059 4.350 0.001 0.000 0.198 345 E C 2.003 178.630 176.600 0.046 0.000 1.007 345 E CA 1.429 57.814 56.400 -0.025 0.000 0.809 345 E CB -0.409 29.273 29.700 -0.030 0.000 0.749 345 E HN 0.466 nan 8.360 nan 0.000 0.450 346 E N 0.658 120.879 120.200 0.034 0.000 2.051 346 E HA -0.179 4.172 4.350 0.001 0.000 0.192 346 E C 1.818 178.430 176.600 0.020 0.000 0.991 346 E CA 0.978 57.395 56.400 0.029 0.000 0.799 346 E CB 0.190 29.902 29.700 0.020 0.000 0.748 346 E HN -0.009 nan 8.360 nan 0.000 0.449 347 K N -0.412 119.993 120.400 0.009 0.000 2.243 347 K HA 0.073 4.394 4.320 0.001 0.000 0.201 347 K C 0.970 177.673 176.600 0.170 0.000 1.051 347 K CA 0.497 56.774 56.287 -0.016 0.000 0.970 347 K CB 0.164 32.542 32.500 -0.203 0.000 0.755 347 K HN 0.214 nan 8.250 nan 0.000 0.465 348 M N 1.534 121.255 119.600 0.201 0.000 3.003 348 M HA 0.190 4.670 4.480 0.001 0.000 0.221 348 M C -0.763 175.585 176.300 0.080 0.000 1.126 348 M CA -0.055 55.359 55.300 0.190 0.000 0.778 348 M CB 1.117 33.908 32.600 0.318 0.000 1.380 348 M HN -0.150 nan 8.290 nan 0.000 0.508 349 Q N -0.128 119.681 119.800 0.015 0.000 2.416 349 Q HA 0.591 4.932 4.340 0.001 0.000 0.279 349 Q C -1.067 174.890 176.000 -0.072 0.000 1.101 349 Q CA -0.856 54.948 55.803 0.002 0.000 0.830 349 Q CB 2.576 31.369 28.738 0.091 0.000 1.402 349 Q HN 0.289 nan 8.270 nan 0.000 0.445 350 F N 1.420 121.378 119.950 0.013 0.000 2.467 350 F HA 0.149 4.677 4.527 0.001 0.000 0.362 350 F C 0.670 176.505 175.800 0.059 0.000 1.090 350 F CA 0.251 58.272 58.000 0.035 0.000 1.202 350 F CB 0.572 39.608 39.000 0.060 0.000 1.113 350 F HN 0.305 nan 8.300 nan 0.000 0.541 351 E N 1.069 121.386 120.200 0.195 0.000 2.249 351 E HA 0.188 4.538 4.350 0.001 0.000 0.263 351 E C -0.665 176.019 176.600 0.141 0.000 0.950 351 E CA -1.175 55.310 56.400 0.143 0.000 0.827 351 E CB 1.212 30.968 29.700 0.093 0.000 1.220 351 E HN 0.548 nan 8.360 nan 0.000 0.411 352 E N 0.035 120.299 120.200 0.108 0.000 2.653 352 E HA -0.145 4.206 4.350 0.001 0.000 0.264 352 E C 0.676 177.328 176.600 0.087 0.000 0.949 352 E CA 1.261 57.715 56.400 0.090 0.000 0.953 352 E CB -0.005 29.736 29.700 0.067 0.000 0.925 352 E HN 0.736 nan 8.360 nan 0.000 0.475 353 G N 3.488 112.337 108.800 0.083 0.000 2.267 353 G HA2 -0.330 3.631 3.960 0.001 0.000 0.257 353 G HA3 -0.330 3.631 3.960 0.001 0.000 0.257 353 G C 0.029 174.991 174.900 0.102 0.000 0.998 353 G CA 0.493 45.639 45.100 0.077 0.000 0.620 353 G HN 0.635 nan 8.290 nan 0.000 0.529 354 E N 0.579 120.862 120.200 0.138 0.000 2.373 354 E HA 0.527 4.878 4.350 0.001 0.000 0.263 354 E C 0.533 177.269 176.600 0.226 0.000 1.073 354 E CA -0.202 56.310 56.400 0.188 0.000 0.894 354 E CB 0.743 30.581 29.700 0.229 0.000 1.008 354 E HN 0.360 nan 8.360 nan 0.000 0.420 355 R N 1.168 121.821 120.500 0.255 0.000 2.732 355 R HA 0.239 4.580 4.340 0.001 0.000 0.278 355 R C -0.755 175.722 176.300 0.293 0.000 0.976 355 R CA -0.800 55.449 56.100 0.249 0.000 0.963 355 R CB 1.334 31.806 30.300 0.287 0.000 1.150 355 R HN 0.462 nan 8.270 nan 0.000 0.478 356 D N 0.745 121.229 120.400 0.140 0.000 2.340 356 D HA 0.443 5.083 4.640 0.001 0.000 0.251 356 D C -1.397 174.908 176.300 0.008 0.000 1.080 356 D CA -0.388 53.637 54.000 0.042 0.000 0.971 356 D CB 1.097 41.797 40.800 -0.167 0.000 1.137 356 D HN 0.139 nan 8.370 nan 0.000 0.475 357 L N 2.037 123.231 121.223 -0.048 0.000 2.505 357 L HA 0.499 4.840 4.340 0.001 0.000 0.266 357 L C -1.857 174.916 176.870 -0.162 0.000 0.954 357 L CA -0.565 54.149 54.840 -0.211 0.000 0.852 357 L CB 1.906 43.788 42.059 -0.295 0.000 1.282 357 L HN 0.216 nan 8.230 nan 0.000 0.403 358 V N 5.657 125.471 119.914 -0.167 0.000 2.448 358 V HA 0.632 4.753 4.120 0.001 0.000 0.295 358 V C -0.352 175.615 176.094 -0.212 0.000 1.025 358 V CA -0.347 61.857 62.300 -0.159 0.000 0.859 358 V CB 1.664 33.425 31.823 -0.104 0.000 0.988 358 V HN 0.851 nan 8.190 nan 0.000 0.431 359 M N 6.879 126.295 119.600 -0.306 0.000 2.190 359 M HA 0.700 5.180 4.480 0.001 0.000 0.312 359 M C -1.694 174.361 176.300 -0.407 0.000 0.990 359 M CA -0.567 54.487 55.300 -0.410 0.000 0.927 359 M CB 1.437 33.623 32.600 -0.689 0.000 1.571 359 M HN 0.561 nan 8.290 nan 0.000 0.427 360 L N 4.699 125.716 121.223 -0.344 0.000 2.376 360 L HA 0.691 5.032 4.340 0.001 0.000 0.275 360 L C -1.689 174.954 176.870 -0.379 0.000 0.987 360 L CA 0.157 54.785 54.840 -0.353 0.000 0.828 360 L CB 1.881 43.763 42.059 -0.295 0.000 1.249 360 L HN 0.840 nan 8.230 nan 0.000 0.409 361 Q N 3.815 123.371 119.800 -0.407 0.000 2.263 361 Q HA 0.395 4.735 4.340 0.001 0.000 0.262 361 Q C -1.620 174.177 176.000 -0.338 0.000 0.984 361 Q CA -0.688 54.918 55.803 -0.329 0.000 0.813 361 Q CB 1.286 29.901 28.738 -0.204 0.000 1.299 361 Q HN 0.717 nan 8.270 nan 0.000 0.428 362 H N 2.463 121.444 119.070 -0.148 0.000 2.481 362 H HA 0.437 4.994 4.556 0.001 0.000 0.339 362 H C -0.757 174.344 175.328 -0.378 0.000 1.131 362 H CA -0.288 55.535 56.048 -0.375 0.000 1.301 362 H CB 1.615 31.255 29.762 -0.203 0.000 1.476 362 H HN 0.447 nan 8.280 nan 0.000 0.529 363 K N 2.459 122.530 120.400 -0.549 0.000 2.482 363 K HA 0.365 4.686 4.320 0.001 0.000 0.251 363 K C -1.735 174.592 176.600 -0.456 0.000 0.936 363 K CA -0.590 55.538 56.287 -0.266 0.000 0.791 363 K CB 1.051 33.527 32.500 -0.040 0.000 1.213 363 K HN 0.261 nan 8.250 nan 0.000 0.428 364 F N 2.318 122.328 119.950 0.100 0.000 2.499 364 F HA 0.334 4.862 4.527 0.001 0.000 0.333 364 F C -0.105 175.753 175.800 0.097 0.000 1.138 364 F CA -0.827 57.247 58.000 0.123 0.000 0.945 364 F CB 1.690 40.769 39.000 0.132 0.000 1.181 364 F HN 0.321 nan 8.300 nan 0.000 0.435 365 E N 4.492 124.837 120.200 0.241 0.000 2.130 365 E HA 0.491 4.842 4.350 0.001 0.000 0.284 365 E C -0.581 176.122 176.600 0.171 0.000 1.018 365 E CA -0.250 56.254 56.400 0.173 0.000 0.817 365 E CB 1.392 31.169 29.700 0.129 0.000 1.078 365 E HN 0.513 nan 8.360 nan 0.000 0.396 366 I N 2.033 122.690 120.570 0.144 0.000 2.562 366 I HA 0.222 4.392 4.170 0.001 0.000 0.301 366 I C 0.156 176.325 176.117 0.086 0.000 1.003 366 I CA -0.641 60.728 61.300 0.115 0.000 1.127 366 I CB 1.745 39.799 38.000 0.090 0.000 1.304 366 I HN 0.436 nan 8.210 nan 0.000 0.446 367 E N 5.812 126.059 120.200 0.080 0.000 2.102 367 E HA 0.260 4.611 4.350 0.001 0.000 0.263 367 E C -0.916 175.718 176.600 0.056 0.000 0.894 367 E CA -0.690 55.748 56.400 0.063 0.000 0.746 367 E CB 0.752 30.489 29.700 0.062 0.000 1.129 367 E HN 0.517 nan 8.360 nan 0.000 0.416 368 N N 3.226 121.953 118.700 0.046 0.000 2.399 368 N HA -0.031 4.710 4.740 0.001 0.000 0.250 368 N C 0.863 176.393 175.510 0.033 0.000 1.272 368 N CA -0.026 53.046 53.050 0.038 0.000 0.928 368 N CB 0.819 39.325 38.487 0.031 0.000 1.158 368 N HN 0.530 nan 8.380 nan 0.000 0.463 369 K N 0.558 120.975 120.400 0.028 0.000 2.113 369 K HA -0.199 4.122 4.320 0.001 0.000 0.208 369 K C 0.286 176.898 176.600 0.019 0.000 1.047 369 K CA 1.823 58.123 56.287 0.022 0.000 0.928 369 K CB -0.086 32.425 32.500 0.018 0.000 0.716 369 K HN 0.574 nan 8.250 nan 0.000 0.446 370 D N -1.582 118.830 120.400 0.019 0.000 2.352 370 D HA 0.049 4.689 4.640 0.001 0.000 0.232 370 D C 1.073 177.385 176.300 0.019 0.000 1.055 370 D CA 0.757 54.767 54.000 0.017 0.000 0.891 370 D CB 0.142 40.952 40.800 0.016 0.000 0.897 370 D HN 0.411 nan 8.370 nan 0.000 0.529 371 G N -0.551 108.263 108.800 0.023 0.000 2.304 371 G HA2 -0.342 3.619 3.960 0.001 0.000 0.252 371 G HA3 -0.342 3.619 3.960 0.001 0.000 0.252 371 G C 0.751 175.668 174.900 0.028 0.000 1.014 371 G CA 0.366 45.481 45.100 0.025 0.000 0.619 371 G HN 0.476 nan 8.290 nan 0.000 0.525 372 S N 0.431 116.147 115.700 0.027 0.000 2.592 372 S HA 0.572 5.043 4.470 0.001 0.000 0.256 372 S C 0.761 175.382 174.600 0.036 0.000 1.369 372 S CA 0.317 58.535 58.200 0.029 0.000 0.984 372 S CB 0.655 63.871 63.200 0.026 0.000 0.919 372 S HN 0.674 nan 8.310 nan 0.000 0.576 373 R N 0.542 121.065 120.500 0.039 0.000 2.854 373 R HA 0.615 4.956 4.340 0.001 0.000 0.271 373 R C -0.993 175.337 176.300 0.050 0.000 0.994 373 R CA -0.819 55.310 56.100 0.048 0.000 0.945 373 R CB 1.824 32.154 30.300 0.050 0.000 1.194 373 R HN 0.861 nan 8.270 nan 0.000 0.476 374 E N -0.167 120.071 120.200 0.062 0.000 2.401 374 E HA 0.343 4.693 4.350 0.001 0.000 0.280 374 E C -1.548 175.107 176.600 0.092 0.000 1.039 374 E CA -0.953 55.487 56.400 0.067 0.000 0.814 374 E CB 2.005 31.740 29.700 0.057 0.000 1.275 374 E HN 0.322 nan 8.360 nan 0.000 0.448 375 T N 1.284 115.898 114.554 0.100 0.000 2.792 375 T HA 0.500 4.851 4.350 0.001 0.000 0.280 375 T C -0.804 173.988 174.700 0.153 0.000 0.990 375 T CA -0.691 61.490 62.100 0.134 0.000 0.960 375 T CB 1.100 70.037 68.868 0.115 0.000 0.939 375 T HN 0.418 nan 8.240 nan 0.000 0.439 376 R N 1.953 122.587 120.500 0.222 0.000 2.740 376 R HA 0.726 5.066 4.340 0.001 0.000 0.282 376 R C -0.639 175.896 176.300 0.391 0.000 0.969 376 R CA -0.571 55.670 56.100 0.234 0.000 0.918 376 R CB 1.472 31.851 30.300 0.132 0.000 1.175 376 R HN 0.794 nan 8.270 nan 0.000 0.464 377 T N -1.125 113.617 114.554 0.312 0.000 2.916 377 T HA 0.473 4.823 4.350 0.001 0.000 0.292 377 T C -0.727 174.177 174.700 0.341 0.000 1.055 377 T CA -0.765 61.537 62.100 0.337 0.000 1.009 377 T CB 1.793 70.788 68.868 0.211 0.000 1.118 377 T HN 0.347 nan 8.240 nan 0.000 0.497 378 S N 0.792 116.713 115.700 0.367 0.000 2.756 378 S HA 0.661 5.132 4.470 0.001 0.000 0.303 378 S C -1.014 173.656 174.600 0.117 0.000 1.135 378 S CA -0.587 57.796 58.200 0.305 0.000 1.066 378 S CB 0.387 63.920 63.200 0.556 0.000 1.008 378 S HN 0.849 nan 8.310 nan 0.000 0.482 379 S N 3.619 119.348 115.700 0.048 0.000 2.599 379 S HA 0.833 5.304 4.470 0.001 0.000 0.294 379 S C -1.562 173.004 174.600 -0.057 0.000 1.094 379 S CA -0.757 57.425 58.200 -0.029 0.000 0.931 379 S CB 1.715 64.952 63.200 0.061 0.000 1.093 379 S HN 0.724 nan 8.310 nan 0.000 0.488 380 L N 1.571 122.736 121.223 -0.097 0.000 2.516 380 L HA 0.696 5.036 4.340 0.001 0.000 0.267 380 L C -1.591 175.247 176.870 -0.053 0.000 0.957 380 L CA -0.452 54.344 54.840 -0.075 0.000 0.860 380 L CB 1.201 43.181 42.059 -0.131 0.000 1.265 380 L HN 0.928 nan 8.230 nan 0.000 0.403 381 C N 4.888 124.219 119.300 0.053 0.000 2.381 381 C HA 0.848 5.309 4.460 0.001 0.000 0.328 381 C C -0.758 174.323 174.990 0.151 0.000 1.190 381 C CA -0.168 58.905 59.018 0.092 0.000 1.369 381 C CB 0.585 28.500 27.740 0.291 0.000 2.029 381 C HN 1.006 nan 8.230 nan 0.000 0.448 382 E N 4.191 124.443 120.200 0.086 0.000 2.308 382 E HA 0.576 4.927 4.350 0.001 0.000 0.275 382 E C -1.876 174.804 176.600 0.132 0.000 0.890 382 E CA -0.439 56.056 56.400 0.158 0.000 0.754 382 E CB 1.319 31.070 29.700 0.085 0.000 1.207 382 E HN 0.663 nan 8.360 nan 0.000 0.426 383 Y N 1.177 121.526 120.300 0.082 0.000 2.352 383 Y HA 0.566 5.117 4.550 0.001 0.000 0.326 383 Y C 0.996 176.926 175.900 0.050 0.000 1.166 383 Y CA 0.052 58.203 58.100 0.084 0.000 1.182 383 Y CB 1.988 40.509 38.460 0.100 0.000 1.216 383 Y HN 0.640 nan 8.280 nan 0.000 0.474 384 G N 0.441 109.344 108.800 0.171 0.000 2.547 384 G HA2 0.540 4.501 3.960 0.001 0.000 0.291 384 G HA3 0.540 4.501 3.960 0.001 0.000 0.291 384 G C -0.824 174.136 174.900 0.100 0.000 1.211 384 G CA -0.572 44.580 45.100 0.086 0.000 0.950 384 G HN 0.824 nan 8.290 nan 0.000 0.504 385 A N 0.356 123.207 122.820 0.050 0.000 2.340 385 A HA 0.667 4.988 4.320 0.001 0.000 0.268 385 A C -2.151 175.458 177.584 0.042 0.000 1.100 385 A CA -1.118 50.940 52.037 0.036 0.000 0.803 385 A CB 0.225 19.220 19.000 -0.008 0.000 1.043 385 A HN 0.460 nan 8.150 nan 0.000 0.488 386 P HA 0.015 nan 4.420 nan 0.000 0.265 386 P C -0.113 177.221 177.300 0.056 0.000 1.187 386 P CA 0.037 63.177 63.100 0.066 0.000 0.766 386 P CB 0.194 31.926 31.700 0.054 0.000 0.820 387 I N 2.090 122.711 120.570 0.084 0.000 2.815 387 I HA 0.007 4.178 4.170 0.001 0.000 0.291 387 I C 1.890 178.045 176.117 0.065 0.000 1.209 387 I CA 1.385 62.736 61.300 0.085 0.000 1.431 387 I CB -0.913 37.168 38.000 0.136 0.000 1.351 387 I HN 0.813 nan 8.210 nan 0.000 0.585 388 G N 4.239 113.070 108.800 0.053 0.000 2.205 388 G HA2 -0.325 3.636 3.960 0.001 0.000 0.261 388 G HA3 -0.325 3.636 3.960 0.001 0.000 0.261 388 G C 0.956 175.868 174.900 0.020 0.000 0.980 388 G CA 0.772 45.896 45.100 0.040 0.000 0.632 388 G HN 0.735 nan 8.290 nan 0.000 0.533 389 S N -0.294 115.413 115.700 0.012 0.000 2.527 389 S HA 0.401 4.872 4.470 0.001 0.000 0.222 389 S C 2.392 176.975 174.600 -0.029 0.000 0.985 389 S CA 1.481 59.678 58.200 -0.006 0.000 0.921 389 S CB 0.214 63.410 63.200 -0.006 0.000 0.772 389 S HN 2.404 nan 8.310 nan 0.000 0.529 390 G N 0.552 109.334 108.800 -0.030 0.000 2.225 390 G HA2 -0.158 3.803 3.960 0.001 0.000 0.254 390 G HA3 -0.158 3.803 3.960 0.001 0.000 0.254 390 G C 0.532 175.357 174.900 -0.125 0.000 0.988 390 G CA 0.020 45.086 45.100 -0.056 0.000 0.625 390 G HN 1.076 nan 8.290 nan 0.000 0.527 391 G N -0.878 107.841 108.800 -0.134 0.000 2.588 391 G HA2 0.528 4.488 3.960 0.001 0.000 0.278 391 G HA3 0.528 4.488 3.960 0.001 0.000 0.278 391 G C -0.189 174.607 174.900 -0.172 0.000 1.307 391 G CA -0.492 44.464 45.100 -0.239 0.000 1.016 391 G HN 0.271 nan 8.290 nan 0.000 0.503 392 Y N -0.240 120.014 120.300 -0.076 0.000 2.320 392 Y HA 0.414 4.965 4.550 0.001 0.000 0.324 392 Y C 1.252 177.064 175.900 -0.148 0.000 1.190 392 Y CA -1.242 56.777 58.100 -0.135 0.000 1.215 392 Y CB 1.150 39.531 38.460 -0.131 0.000 1.221 392 Y HN 0.566 nan 8.280 nan 0.000 0.486 393 S N 0.465 116.121 115.700 -0.073 0.000 2.614 393 S HA 0.485 4.955 4.470 0.001 0.000 0.265 393 S C 1.154 175.697 174.600 -0.094 0.000 1.303 393 S CA -0.326 57.788 58.200 -0.143 0.000 1.000 393 S CB 1.248 64.256 63.200 -0.319 0.000 0.935 393 S HN 0.836 nan 8.310 nan 0.000 0.551 394 A N 1.259 124.043 122.820 -0.060 0.000 1.902 394 A HA -0.071 4.249 4.320 0.001 0.000 0.217 394 A C 2.091 179.636 177.584 -0.066 0.000 1.181 394 A CA 1.860 53.876 52.037 -0.034 0.000 0.623 394 A CB -0.948 18.041 19.000 -0.018 0.000 0.818 394 A HN 0.879 nan 8.150 nan 0.000 0.443 395 M N 0.300 119.864 119.600 -0.059 0.000 2.117 395 M HA -0.013 4.468 4.480 0.001 0.000 0.262 395 M C 2.154 178.399 176.300 -0.091 0.000 1.065 395 M CA 1.729 57.022 55.300 -0.012 0.000 1.114 395 M CB -0.708 31.987 32.600 0.157 0.000 1.361 395 M HN 0.367 nan 8.290 nan 0.000 0.408 396 A N -0.141 122.530 122.820 -0.248 0.000 1.877 396 A HA -0.226 4.095 4.320 0.001 0.000 0.216 396 A C 2.283 179.663 177.584 -0.339 0.000 1.186 396 A CA 2.160 53.978 52.037 -0.365 0.000 0.620 396 A CB -0.863 17.779 19.000 -0.595 0.000 0.822 396 A HN 0.615 nan 8.150 nan 0.000 0.443 397 K N -0.255 119.971 120.400 -0.291 0.000 2.002 397 K HA -0.053 4.267 4.320 0.001 0.000 0.209 397 K C 1.790 178.258 176.600 -0.220 0.000 1.048 397 K CA 1.510 57.625 56.287 -0.287 0.000 0.930 397 K CB -0.333 32.111 32.500 -0.093 0.000 0.714 397 K HN 0.460 nan 8.250 nan 0.000 0.438 398 L N 1.174 122.311 121.223 -0.143 0.000 2.362 398 L HA -0.106 4.235 4.340 0.001 0.000 0.219 398 L C 2.216 179.013 176.870 -0.122 0.000 1.134 398 L CA 0.485 55.257 54.840 -0.113 0.000 0.807 398 L CB -0.198 41.815 42.059 -0.077 0.000 0.927 398 L HN 0.195 nan 8.230 nan 0.000 0.447 399 V N -4.408 115.423 119.914 -0.137 0.000 2.581 399 V HA 0.244 4.365 4.120 0.001 0.000 0.240 399 V C 2.325 178.323 176.094 -0.159 0.000 1.054 399 V CA 0.997 63.221 62.300 -0.126 0.000 1.076 399 V CB -1.146 30.618 31.823 -0.097 0.000 0.748 399 V HN 0.206 nan 8.190 nan 0.000 0.474 400 G N 0.562 109.237 108.800 -0.209 0.000 2.408 400 G HA2 -0.124 3.837 3.960 0.001 0.000 0.217 400 G HA3 -0.124 3.837 3.960 0.001 0.000 0.217 400 G C 1.531 176.264 174.900 -0.277 0.000 1.150 400 G CA 1.424 46.378 45.100 -0.244 0.000 0.776 400 G HN 0.411 nan 8.290 nan 0.000 0.542 401 V N 1.708 121.422 119.914 -0.332 0.000 2.323 401 V HA -0.067 4.054 4.120 0.001 0.000 0.244 401 V C 0.275 176.173 176.094 -0.326 0.000 1.041 401 V CA 1.863 63.911 62.300 -0.420 0.000 1.025 401 V CB -1.012 30.469 31.823 -0.571 0.000 0.656 401 V HN 0.241 nan 8.190 nan 0.000 0.451 402 P HA -0.170 nan 4.420 nan 0.000 0.216 402 P C 2.020 179.231 177.300 -0.149 0.000 1.150 402 P CA 1.630 64.639 63.100 -0.152 0.000 0.837 402 P CB -0.185 31.460 31.700 -0.091 0.000 0.786 403 C N -0.390 118.822 119.300 -0.147 0.000 2.432 403 C HA -0.050 4.411 4.460 0.001 0.000 0.277 403 C C 2.800 177.708 174.990 -0.136 0.000 1.249 403 C CA 1.501 60.447 59.018 -0.121 0.000 1.725 403 C CB -1.674 26.000 27.740 -0.110 0.000 2.028 403 C HN 0.206 nan 8.230 nan 0.000 0.477 404 A N -0.053 122.664 122.820 -0.171 0.000 1.902 404 A HA -0.063 4.258 4.320 0.001 0.000 0.217 404 A C 2.344 179.808 177.584 -0.200 0.000 1.181 404 A CA 2.271 54.210 52.037 -0.164 0.000 0.623 404 A CB -0.872 18.020 19.000 -0.180 0.000 0.818 404 A HN 0.491 nan 8.150 nan 0.000 0.443 405 V N -0.162 119.592 119.914 -0.267 0.000 2.295 405 V HA -0.250 3.870 4.120 0.001 0.000 0.246 405 V C 3.065 178.837 176.094 -0.537 0.000 1.049 405 V CA 1.935 63.972 62.300 -0.437 0.000 1.024 405 V CB -1.244 30.331 31.823 -0.413 0.000 0.648 405 V HN 0.621 nan 8.190 nan 0.000 0.447 406 A N -0.304 122.350 122.820 -0.276 0.000 1.908 406 A HA -0.178 4.143 4.320 0.001 0.000 0.218 406 A C 2.414 179.959 177.584 -0.065 0.000 1.181 406 A CA 2.110 54.079 52.037 -0.114 0.000 0.627 406 A CB -0.745 18.231 19.000 -0.040 0.000 0.818 406 A HN 0.326 nan 8.150 nan 0.000 0.445 407 V N 0.110 119.973 119.914 -0.085 0.000 2.332 407 V HA -0.308 3.812 4.120 0.001 0.000 0.248 407 V C 2.479 178.560 176.094 -0.021 0.000 1.055 407 V CA 2.500 64.777 62.300 -0.039 0.000 1.038 407 V CB -0.642 31.156 31.823 -0.043 0.000 0.651 407 V HN 0.582 nan 8.190 nan 0.000 0.450 408 K N -0.944 119.411 120.400 -0.074 0.000 2.097 408 K HA -0.117 4.203 4.320 0.001 0.000 0.205 408 K C 2.027 178.720 176.600 0.155 0.000 1.050 408 K CA 1.340 57.622 56.287 -0.009 0.000 0.938 408 K CB -0.238 32.215 32.500 -0.079 0.000 0.718 408 K HN 0.334 nan 8.250 nan 0.000 0.442 409 F N 0.406 120.351 119.950 -0.009 0.000 2.259 409 F HA -0.093 4.434 4.527 0.001 0.000 0.298 409 F C 2.179 177.947 175.800 -0.053 0.000 1.088 409 F CA 0.394 58.381 58.000 -0.022 0.000 1.358 409 F CB -0.797 38.194 39.000 -0.016 0.000 1.040 409 F HN -0.245 nan 8.300 nan 0.000 0.505 410 V N -0.144 119.841 119.914 0.117 0.000 2.453 410 V HA -0.218 3.902 4.120 0.001 0.000 0.247 410 V C 2.467 178.509 176.094 -0.086 0.000 1.048 410 V CA 1.116 63.384 62.300 -0.054 0.000 1.049 410 V CB -0.612 31.146 31.823 -0.107 0.000 0.672 410 V HN 0.246 nan 8.190 nan 0.000 0.457 411 L N 1.017 122.247 121.223 0.012 0.000 2.141 411 L HA -0.124 4.217 4.340 0.001 0.000 0.209 411 L C 2.109 179.008 176.870 0.049 0.000 1.094 411 L CA 1.773 56.640 54.840 0.045 0.000 0.763 411 L CB -0.484 41.613 42.059 0.062 0.000 0.908 411 L HN 0.577 nan 8.230 nan 0.000 0.437 412 D N -1.603 118.837 120.400 0.066 0.000 2.349 412 D HA 0.073 4.713 4.640 0.001 0.000 0.214 412 D C 1.375 177.687 176.300 0.021 0.000 1.063 412 D CA 0.759 54.792 54.000 0.056 0.000 0.847 412 D CB 0.533 41.384 40.800 0.084 0.000 0.933 412 D HN 0.204 nan 8.370 nan 0.000 0.513 413 G N -0.570 108.229 108.800 -0.000 0.000 2.176 413 G HA2 -0.332 3.628 3.960 0.001 0.000 0.232 413 G HA3 -0.332 3.628 3.960 0.001 0.000 0.232 413 G C 1.230 176.089 174.900 -0.068 0.000 0.986 413 G CA 0.500 45.580 45.100 -0.034 0.000 0.643 413 G HN 0.321 nan 8.290 nan 0.000 0.522 414 T N 0.412 114.909 114.554 -0.094 0.000 2.759 414 T HA 0.083 4.434 4.350 0.001 0.000 0.269 414 T C 1.241 175.832 174.700 -0.183 0.000 1.042 414 T CA 1.296 63.248 62.100 -0.247 0.000 1.140 414 T CB 0.050 68.529 68.868 -0.648 0.000 0.864 414 T HN 0.448 nan 8.240 nan 0.000 0.455 415 I N 1.876 122.402 120.570 -0.073 0.000 2.330 415 I HA 0.189 4.359 4.170 0.001 0.000 0.286 415 I C 0.710 176.792 176.117 -0.059 0.000 1.025 415 I CA -0.313 60.964 61.300 -0.039 0.000 1.197 415 I CB 1.513 39.533 38.000 0.035 0.000 1.358 415 I HN 0.111 nan 8.210 nan 0.000 0.467 416 S N 1.936 117.603 115.700 -0.057 0.000 2.603 416 S HA 0.195 4.666 4.470 0.001 0.000 0.232 416 S C 0.344 174.927 174.600 -0.030 0.000 1.016 416 S CA -0.563 57.606 58.200 -0.051 0.000 0.976 416 S CB 0.028 63.204 63.200 -0.040 0.000 0.921 416 S HN 0.457 nan 8.310 nan 0.000 0.516 417 D N 3.362 123.748 120.400 -0.024 0.000 2.455 417 D HA 0.152 4.793 4.640 0.001 0.000 0.241 417 D C 0.196 176.497 176.300 0.003 0.000 1.138 417 D CA 0.353 54.347 54.000 -0.010 0.000 0.877 417 D CB 0.662 41.456 40.800 -0.010 0.000 1.187 417 D HN 0.292 nan 8.370 nan 0.000 0.451 418 R N 1.127 121.637 120.500 0.017 0.000 2.573 418 R HA 0.675 5.015 4.340 0.001 0.000 0.272 418 R C 0.823 177.140 176.300 0.029 0.000 1.009 418 R CA -0.702 55.421 56.100 0.037 0.000 1.059 418 R CB 1.116 31.444 30.300 0.046 0.000 1.112 418 R HN 0.696 nan 8.270 nan 0.000 0.517 419 G N -0.312 108.512 108.800 0.040 0.000 2.396 419 G HA2 -0.197 3.764 3.960 0.001 0.000 0.254 419 G HA3 -0.197 3.764 3.960 0.001 0.000 0.254 419 G C -1.376 173.541 174.900 0.028 0.000 1.248 419 G CA -0.724 44.393 45.100 0.028 0.000 1.033 419 G HN 0.386 nan 8.290 nan 0.000 0.502 420 V N 1.645 121.570 119.914 0.018 0.000 2.348 420 V HA 0.593 4.714 4.120 0.001 0.000 0.270 420 V C 0.722 176.820 176.094 0.006 0.000 1.037 420 V CA -0.157 62.152 62.300 0.015 0.000 0.872 420 V CB 0.279 32.109 31.823 0.012 0.000 1.002 420 V HN 0.660 nan 8.190 nan 0.000 0.464 421 L N 3.901 125.129 121.223 0.007 0.000 2.286 421 L HA 1.052 5.393 4.340 0.001 0.000 0.265 421 L C 0.072 176.943 176.870 0.002 0.000 1.012 421 L CA -0.796 54.045 54.840 0.001 0.000 0.818 421 L CB 1.846 43.908 42.059 0.005 0.000 1.337 421 L HN 0.617 nan 8.230 nan 0.000 0.438 422 A N -0.018 122.801 122.820 -0.003 0.000 2.587 422 A HA 0.799 5.120 4.320 0.001 0.000 0.293 422 A C -2.730 174.857 177.584 0.004 0.000 1.087 422 A CA -1.403 50.636 52.037 0.003 0.000 0.692 422 A CB 1.600 20.585 19.000 -0.025 0.000 1.291 422 A HN 0.461 nan 8.150 nan 0.000 0.407 423 P HA 0.200 nan 4.420 nan 0.000 0.244 423 P C -0.106 177.202 177.300 0.014 0.000 1.769 423 P CA 0.280 63.409 63.100 0.049 0.000 1.102 423 P CB -0.004 31.764 31.700 0.114 0.000 1.937 424 M N 1.261 120.853 119.600 -0.012 0.000 2.475 424 M HA 0.205 4.686 4.480 0.001 0.000 0.283 424 M C -0.078 176.219 176.300 -0.004 0.000 1.165 424 M CA 0.016 55.309 55.300 -0.011 0.000 0.976 424 M CB -0.893 31.685 32.600 -0.037 0.000 1.428 424 M HN 0.235 nan 8.290 nan 0.000 0.495 425 N N -2.431 116.261 118.700 -0.013 0.000 2.961 425 N HA 0.150 4.890 4.740 0.001 0.000 0.245 425 N C 0.285 175.775 175.510 -0.033 0.000 1.404 425 N CA -0.148 52.888 53.050 -0.023 0.000 0.880 425 N CB 0.317 38.792 38.487 -0.020 0.000 1.461 425 N HN -0.128 nan 8.380 nan 0.000 0.510 426 S N -0.400 115.275 115.700 -0.041 0.000 2.419 426 S HA -0.236 4.234 4.470 0.001 0.000 0.233 426 S C 1.454 176.028 174.600 -0.043 0.000 1.016 426 S CA 1.198 59.368 58.200 -0.048 0.000 0.974 426 S CB -0.362 62.807 63.200 -0.051 0.000 0.786 426 S HN 0.692 nan 8.310 nan 0.000 0.492 427 K N 1.097 121.474 120.400 -0.038 0.000 2.103 427 K HA -0.034 4.286 4.320 0.001 0.000 0.207 427 K C 1.911 178.483 176.600 -0.045 0.000 1.048 427 K CA 1.754 58.016 56.287 -0.043 0.000 0.930 427 K CB -0.236 32.242 32.500 -0.037 0.000 0.716 427 K HN 0.512 nan 8.250 nan 0.000 0.444 428 I N 0.274 120.828 120.570 -0.027 0.000 2.628 428 I HA -0.139 4.032 4.170 0.001 0.000 0.255 428 I C 1.693 177.818 176.117 0.014 0.000 1.119 428 I CA 0.643 61.939 61.300 -0.006 0.000 1.448 428 I CB -0.197 37.809 38.000 0.010 0.000 1.133 428 I HN 0.241 nan 8.210 nan 0.000 0.438 429 N N 0.898 119.596 118.700 -0.003 0.000 2.188 429 N HA -0.175 4.566 4.740 0.001 0.000 0.184 429 N C 1.153 176.651 175.510 -0.021 0.000 1.018 429 N CA 1.079 54.123 53.050 -0.010 0.000 0.858 429 N CB -0.007 38.450 38.487 -0.049 0.000 0.989 429 N HN 0.250 nan 8.380 nan 0.000 0.426 430 D N 0.938 121.316 120.400 -0.037 0.000 2.084 430 D HA -0.077 4.563 4.640 0.001 0.000 0.194 430 D C -0.673 175.629 176.300 0.003 0.000 0.990 430 D CA 1.116 55.095 54.000 -0.034 0.000 0.826 430 D CB -1.505 39.268 40.800 -0.045 0.000 0.971 430 D HN 0.235 nan 8.370 nan 0.000 0.453 431 P HA -0.080 nan 4.420 nan 0.000 0.215 431 P C 1.773 179.224 177.300 0.251 0.000 1.153 431 P CA 0.772 63.860 63.100 -0.019 0.000 0.853 431 P CB 0.018 31.543 31.700 -0.292 0.000 0.788 432 L N -2.002 119.400 121.223 0.298 0.000 2.012 432 L HA -0.191 4.149 4.340 0.001 0.000 0.210 432 L C 2.555 179.548 176.870 0.204 0.000 1.073 432 L CA 1.670 56.712 54.840 0.336 0.000 0.748 432 L CB -0.701 41.483 42.059 0.207 0.000 0.891 432 L HN 0.004 nan 8.230 nan 0.000 0.431 433 M N -0.729 118.942 119.600 0.119 0.000 2.175 433 M HA -0.225 4.255 4.480 0.001 0.000 0.264 433 M C 2.376 178.769 176.300 0.154 0.000 1.063 433 M CA 1.578 56.945 55.300 0.112 0.000 1.119 433 M CB -0.302 32.274 32.600 -0.040 0.000 1.377 433 M HN 0.140 nan 8.290 nan 0.000 0.415 434 K N 0.606 121.084 120.400 0.130 0.000 2.026 434 K HA -0.250 4.071 4.320 0.001 0.000 0.208 434 K C 1.855 178.545 176.600 0.151 0.000 1.048 434 K CA 1.935 58.296 56.287 0.123 0.000 0.929 434 K CB -0.008 32.545 32.500 0.088 0.000 0.713 434 K HN 0.129 nan 8.250 nan 0.000 0.439 435 E N 0.804 121.132 120.200 0.213 0.000 2.072 435 E HA -0.146 4.205 4.350 0.001 0.000 0.191 435 E C 1.988 178.717 176.600 0.216 0.000 0.985 435 E CA 1.201 57.730 56.400 0.215 0.000 0.801 435 E CB -0.185 29.693 29.700 0.296 0.000 0.750 435 E HN 0.342 nan 8.360 nan 0.000 0.452 436 L N 0.345 121.708 121.223 0.234 0.000 2.046 436 L HA -0.179 4.162 4.340 0.001 0.000 0.208 436 L C 2.683 179.697 176.870 0.240 0.000 1.077 436 L CA 1.826 56.830 54.840 0.273 0.000 0.747 436 L CB -0.423 41.750 42.059 0.190 0.000 0.896 436 L HN 0.166 nan 8.230 nan 0.000 0.432 437 K N 0.295 120.807 120.400 0.188 0.000 2.044 437 K HA -0.137 4.184 4.320 0.001 0.000 0.204 437 K C 1.923 178.579 176.600 0.094 0.000 1.049 437 K CA 1.173 57.548 56.287 0.145 0.000 0.945 437 K CB 0.028 32.621 32.500 0.155 0.000 0.724 437 K HN 0.227 nan 8.250 nan 0.000 0.440 438 E N 0.311 120.556 120.200 0.075 0.000 2.106 438 E HA -0.169 4.182 4.350 0.001 0.000 0.192 438 E C 1.913 178.492 176.600 -0.036 0.000 0.984 438 E CA 1.097 57.513 56.400 0.027 0.000 0.806 438 E CB 0.140 29.858 29.700 0.030 0.000 0.750 438 E HN 0.247 nan 8.360 nan 0.000 0.458 439 K N -0.472 119.871 120.400 -0.095 0.000 2.242 439 K HA -0.009 4.312 4.320 0.001 0.000 0.200 439 K C 0.792 177.084 176.600 -0.513 0.000 1.050 439 K CA 0.575 56.654 56.287 -0.346 0.000 0.981 439 K CB 0.383 32.563 32.500 -0.533 0.000 0.795 439 K HN 0.099 nan 8.250 nan 0.000 0.477 440 Y N -1.043 119.278 120.300 0.035 0.000 2.500 440 Y HA 0.284 4.834 4.550 0.001 0.000 0.246 440 Y C 0.947 176.868 175.900 0.036 0.000 1.146 440 Y CA 0.007 58.127 58.100 0.034 0.000 1.230 440 Y CB 1.545 40.020 38.460 0.026 0.000 1.214 440 Y HN 0.196 nan 8.280 nan 0.000 0.526 441 G N 1.599 110.481 108.800 0.137 0.000 2.179 441 G HA2 -0.319 3.642 3.960 0.001 0.000 0.257 441 G HA3 -0.319 3.642 3.960 0.001 0.000 0.257 441 G C -0.066 174.896 174.900 0.103 0.000 1.010 441 G CA 0.185 45.345 45.100 0.100 0.000 0.736 441 G HN 0.363 nan 8.290 nan 0.000 0.513 442 I N 1.102 121.753 120.570 0.134 0.000 2.315 442 I HA 0.561 4.732 4.170 0.001 0.000 0.291 442 I C 0.414 176.578 176.117 0.078 0.000 1.006 442 I CA -0.180 61.176 61.300 0.093 0.000 1.265 442 I CB 0.963 39.022 38.000 0.097 0.000 1.387 442 I HN 0.552 nan 8.210 nan 0.000 0.475 443 E N 4.572 124.756 120.200 -0.026 0.000 2.417 443 E HA 0.431 4.782 4.350 0.001 0.000 0.280 443 E C -1.861 174.473 176.600 -0.444 0.000 1.112 443 E CA -0.999 55.279 56.400 -0.204 0.000 0.863 443 E CB 1.164 30.832 29.700 -0.054 0.000 1.346 443 E HN 0.364 nan 8.360 nan 0.000 0.443 444 C N 0.917 119.603 119.300 -1.022 0.000 2.355 444 C HA 0.560 5.021 4.460 0.001 0.000 0.332 444 C C -0.455 174.334 174.990 -0.334 0.000 1.255 444 C CA -0.540 58.093 59.018 -0.641 0.000 1.792 444 C CB 0.384 27.710 27.740 -0.691 0.000 2.300 444 C HN 0.510 nan 8.230 nan 0.000 0.515 445 K N 2.015 122.354 120.400 -0.102 0.000 2.159 445 K HA 0.407 4.728 4.320 0.001 0.000 0.266 445 K C -0.242 176.398 176.600 0.067 0.000 0.975 445 K CA -0.214 56.075 56.287 0.003 0.000 0.865 445 K CB 1.399 33.914 32.500 0.026 0.000 1.087 445 K HN 0.664 nan 8.250 nan 0.000 0.446 446 E N 2.126 122.377 120.200 0.085 0.000 2.313 446 E HA 0.228 4.579 4.350 0.001 0.000 0.272 446 E C -0.724 175.933 176.600 0.095 0.000 1.038 446 E CA -0.420 56.042 56.400 0.104 0.000 0.863 446 E CB 1.443 31.191 29.700 0.079 0.000 1.060 446 E HN 0.303 nan 8.360 nan 0.000 0.402 447 K N 1.181 121.649 120.400 0.113 0.000 2.562 447 K HA 0.355 4.676 4.320 0.001 0.000 0.267 447 K C -1.740 174.927 176.600 0.113 0.000 0.938 447 K CA -0.577 55.773 56.287 0.104 0.000 0.840 447 K CB 1.759 34.331 32.500 0.119 0.000 1.390 447 K HN 0.292 nan 8.250 nan 0.000 0.428 448 V N 2.553 122.522 119.914 0.091 0.000 2.850 448 V HA 0.640 4.760 4.120 0.001 0.000 0.315 448 V C -0.156 175.993 176.094 0.092 0.000 1.064 448 V CA -0.493 61.861 62.300 0.090 0.000 0.979 448 V CB 1.701 33.562 31.823 0.065 0.000 1.039 448 V HN 0.688 nan 8.190 nan 0.000 0.452 449 V N -0.012 119.956 119.914 0.091 0.000 3.087 449 V HA 0.996 5.117 4.120 0.001 0.000 0.312 449 V C 0.072 176.205 176.094 0.065 0.000 1.482 449 V CA -0.248 62.100 62.300 0.080 0.000 1.015 449 V CB 1.019 32.900 31.823 0.097 0.000 1.055 449 V HN 1.848 nan 8.190 nan 0.000 0.478 450 A N 0.000 122.852 122.820 0.053 0.000 2.254 450 A HA 0.000 4.321 4.320 0.001 0.000 0.244 450 A CA 0.000 52.063 52.037 0.044 0.000 0.836 450 A CB 0.000 19.033 19.000 0.056 0.000 0.831 450 A HN 0.000 nan 8.150 nan 0.000 0.486