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 1e5l_1_B DATA FIRST_RESID 2 DATA SEQUENCE ATKSVLMLGS GFVTRPTLDV LTDSGIKVTV ACRTLESAKK LSAGVQHSTP DATA SEQUENCE ISLDVNDDAA LDAEVAKHDL VISLIPYTFH ATVIKSAIRQ KKHVVTTSYV DATA SEQUENCE SPAMMELDQA AKDAGITVMN EIGLDPGIDH LYAIKTIEEV HAAGGKIKTF DATA SEQUENCE LSYCGGLPAP ESSDNPLGYK FSWSSRGVLL ALRNAASFYK DGKVTNVAGP DATA SEQUENCE ELMATAKPYF IYPGFAFVAY PNRDSTPYKE RYQIPEADNI VRGTLRYQGF DATA SEQUENCE PQFIKVLVDI GFLSDEEQPF LKEAIPWKEA TQKIVKASSA SEQDIVSTIV DATA SEQUENCE SNATFESTEE QKRIVAGLKW LGIFSDKKIT PRGNALDTLC ATLEEKMQFE DATA SEQUENCE EGERDLVMLQ HKFEIENKDG SRETRTSSLC EYGAPIGSGG YSAMAKLVGV DATA SEQUENCE PCAVAVKFVL DGTISDRGVL APMNSKINDP LMKELKEKYG IECKEKVVA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.580 177.584 -0.007 0.000 1.274 2 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 2 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 3 T N 0.012 114.556 114.554 -0.016 0.000 2.786 3 T HA 0.630 4.980 4.350 0.000 0.000 0.283 3 T C -0.643 174.052 174.700 -0.009 0.000 0.992 3 T CA -0.723 61.362 62.100 -0.025 0.000 0.954 3 T CB 1.762 70.591 68.868 -0.065 0.000 0.934 3 T HN 0.111 nan 8.240 nan 0.000 0.440 4 K N 2.634 123.039 120.400 0.008 0.000 2.270 4 K HA 0.461 4.781 4.320 0.000 0.000 0.276 4 K C 0.593 177.215 176.600 0.037 0.000 1.023 4 K CA -0.263 56.041 56.287 0.029 0.000 0.955 4 K CB 1.335 33.862 32.500 0.045 0.000 0.975 4 K HN 0.911 nan 8.250 nan 0.000 0.471 5 S N 0.003 115.748 115.700 0.074 0.000 2.607 5 S HA 0.718 5.188 4.470 0.000 0.000 0.303 5 S C -0.446 174.229 174.600 0.126 0.000 1.086 5 S CA -0.804 57.470 58.200 0.124 0.000 0.995 5 S CB 1.666 65.011 63.200 0.241 0.000 1.084 5 S HN 0.174 nan 8.310 nan 0.000 0.507 6 V N 1.840 121.779 119.914 0.042 0.000 2.841 6 V HA 0.552 4.672 4.120 0.000 0.000 0.310 6 V C -1.175 174.768 176.094 -0.252 0.000 1.090 6 V CA -0.830 61.446 62.300 -0.040 0.000 0.930 6 V CB 1.807 33.618 31.823 -0.020 0.000 1.014 6 V HN 0.944 nan 8.190 nan 0.000 0.425 7 L N 5.025 126.101 121.223 -0.245 0.000 2.265 7 L HA 0.656 4.996 4.340 0.000 0.000 0.289 7 L C -0.407 176.383 176.870 -0.133 0.000 1.033 7 L CA 0.067 54.723 54.840 -0.306 0.000 0.814 7 L CB 1.011 42.952 42.059 -0.197 0.000 1.203 7 L HN 0.808 nan 8.230 nan 0.000 0.423 8 M N 6.409 125.939 119.600 -0.118 0.000 2.072 8 M HA 0.385 4.865 4.480 0.000 0.000 0.331 8 M C -1.186 175.089 176.300 -0.042 0.000 1.004 8 M CA -0.513 54.748 55.300 -0.065 0.000 0.952 8 M CB 0.785 33.349 32.600 -0.060 0.000 1.511 8 M HN 0.609 nan 8.290 nan 0.000 0.422 9 L N 5.997 127.206 121.223 -0.023 0.000 2.391 9 L HA 0.294 4.634 4.340 0.000 0.000 0.249 9 L C 1.097 177.966 176.870 -0.002 0.000 1.308 9 L CA -0.580 54.257 54.840 -0.006 0.000 1.209 9 L CB -0.936 41.129 42.059 0.010 0.000 1.401 9 L HN 0.864 nan 8.230 nan 0.000 0.416 10 G N 0.745 109.543 108.800 -0.003 0.000 2.568 10 G HA2 0.088 4.048 3.960 0.000 0.000 0.231 10 G HA3 0.088 4.048 3.960 0.000 0.000 0.231 10 G C 0.076 174.991 174.900 0.026 0.000 1.261 10 G CA -0.053 45.051 45.100 0.007 0.000 0.855 10 G HN 0.456 nan 8.290 nan 0.000 0.576 11 S N 1.047 116.774 115.700 0.045 0.000 2.397 11 S HA 0.547 5.017 4.470 0.000 0.000 0.190 11 S C 0.630 175.337 174.600 0.178 0.000 1.100 11 S CA 0.866 59.115 58.200 0.081 0.000 1.150 11 S CB -0.358 62.873 63.200 0.052 0.000 1.302 11 S HN 2.523 nan 8.310 nan 0.000 0.417 12 G N 4.518 113.429 108.800 0.185 0.000 2.566 12 G HA2 -0.351 3.609 3.960 0.000 0.000 0.280 12 G HA3 -0.351 3.609 3.960 0.000 0.000 0.280 12 G C 0.531 175.665 174.900 0.391 0.000 1.225 12 G CA 0.619 45.885 45.100 0.277 0.000 0.966 12 G HN 1.404 nan 8.290 nan 0.000 0.560 13 F N 0.474 120.450 119.950 0.043 0.000 2.043 13 F HA -0.069 4.458 4.527 0.000 0.000 0.297 13 F C 2.833 178.628 175.800 -0.008 0.000 1.118 13 F CA 2.238 60.255 58.000 0.028 0.000 1.202 13 F CB -1.922 37.095 39.000 0.029 0.000 0.965 13 F HN 0.893 nan 8.300 nan 0.000 0.482 14 V N 1.096 120.697 119.914 -0.523 0.000 2.527 14 V HA -0.334 3.787 4.120 0.000 0.000 0.255 14 V C 2.199 178.141 176.094 -0.254 0.000 1.081 14 V CA 2.998 64.954 62.300 -0.572 0.000 1.092 14 V CB -1.097 30.336 31.823 -0.650 0.000 0.673 14 V HN 0.693 nan 8.190 nan 0.000 0.470 15 T N 0.030 114.526 114.554 -0.095 0.000 2.622 15 T HA -0.246 4.104 4.350 0.000 0.000 0.266 15 T C 1.906 176.577 174.700 -0.048 0.000 1.047 15 T CA 2.076 64.145 62.100 -0.052 0.000 1.159 15 T CB -0.327 68.549 68.868 0.013 0.000 0.863 15 T HN 0.537 nan 8.240 nan 0.000 0.422 16 R N 0.817 121.321 120.500 0.006 0.000 2.115 16 R HA -0.120 4.220 4.340 0.000 0.000 0.239 16 R C -0.385 175.919 176.300 0.008 0.000 1.133 16 R CA 2.003 58.142 56.100 0.064 0.000 0.935 16 R CB -1.472 28.936 30.300 0.179 0.000 0.853 16 R HN 0.368 nan 8.270 nan 0.000 0.433 17 P HA -0.131 nan 4.420 nan 0.000 0.214 17 P C 1.108 178.225 177.300 -0.306 0.000 1.163 17 P CA 1.705 64.459 63.100 -0.578 0.000 0.889 17 P CB -0.122 31.007 31.700 -0.953 0.000 0.790 18 T N 0.028 114.428 114.554 -0.257 0.000 2.720 18 T HA -0.169 4.181 4.350 0.000 0.000 0.268 18 T C 1.710 176.343 174.700 -0.111 0.000 1.037 18 T CA 1.123 63.107 62.100 -0.193 0.000 1.144 18 T CB -1.038 67.727 68.868 -0.172 0.000 0.864 18 T HN -0.001 nan 8.240 nan 0.000 0.444 19 L N 1.778 122.960 121.223 -0.070 0.000 2.017 19 L HA -0.096 4.244 4.340 0.000 0.000 0.208 19 L C 1.789 178.664 176.870 0.009 0.000 1.073 19 L CA 1.898 56.726 54.840 -0.020 0.000 0.745 19 L CB -0.784 41.276 42.059 0.001 0.000 0.894 19 L HN 0.059 nan 8.230 nan 0.000 0.432 20 D N -0.836 119.581 120.400 0.028 0.000 2.117 20 D HA -0.163 4.477 4.640 0.000 0.000 0.197 20 D C 2.339 178.675 176.300 0.061 0.000 0.987 20 D CA 1.619 55.662 54.000 0.073 0.000 0.829 20 D CB -0.372 40.530 40.800 0.170 0.000 0.961 20 D HN 0.290 nan 8.370 nan 0.000 0.460 21 V N 0.858 120.780 119.914 0.013 0.000 2.358 21 V HA -0.170 3.950 4.120 0.000 0.000 0.246 21 V C 2.578 178.690 176.094 0.031 0.000 1.047 21 V CA 1.028 63.341 62.300 0.022 0.000 1.035 21 V CB -0.357 31.406 31.823 -0.100 0.000 0.658 21 V HN 0.184 nan 8.190 nan 0.000 0.452 22 L N 0.403 121.627 121.223 0.002 0.000 2.027 22 L HA -0.147 4.193 4.340 0.000 0.000 0.206 22 L C 2.838 179.743 176.870 0.059 0.000 1.074 22 L CA 2.097 56.947 54.840 0.018 0.000 0.745 22 L CB -1.173 40.883 42.059 -0.004 0.000 0.898 22 L HN 0.560 nan 8.230 nan 0.000 0.433 23 T N -4.115 110.480 114.554 0.068 0.000 2.881 23 T HA -0.169 4.181 4.350 0.000 0.000 0.270 23 T C 1.355 176.129 174.700 0.123 0.000 1.068 23 T CA 1.354 63.522 62.100 0.113 0.000 1.131 23 T CB -0.349 68.568 68.868 0.082 0.000 0.871 23 T HN 0.168 nan 8.240 nan 0.000 0.479 24 D N 1.145 121.599 120.400 0.090 0.000 2.317 24 D HA 0.105 4.745 4.640 0.000 0.000 0.211 24 D C 1.696 178.052 176.300 0.094 0.000 0.966 24 D CA 0.486 54.537 54.000 0.086 0.000 0.876 24 D CB -0.161 40.691 40.800 0.086 0.000 0.927 24 D HN 0.397 nan 8.370 nan 0.000 0.519 25 S N -0.839 114.918 115.700 0.095 0.000 2.634 25 S HA 0.312 4.782 4.470 0.000 0.000 0.221 25 S C 1.386 176.037 174.600 0.085 0.000 0.952 25 S CA 0.358 58.609 58.200 0.086 0.000 0.930 25 S CB 0.620 63.867 63.200 0.079 0.000 0.780 25 S HN 0.377 nan 8.310 nan 0.000 0.498 26 G N 1.777 110.647 108.800 0.117 0.000 2.137 26 G HA2 -0.233 3.727 3.960 0.000 0.000 0.237 26 G HA3 -0.233 3.727 3.960 0.000 0.000 0.237 26 G C -0.062 174.859 174.900 0.035 0.000 1.002 26 G CA -0.236 44.928 45.100 0.107 0.000 0.702 26 G HN 0.518 nan 8.290 nan 0.000 0.515 27 I N 0.279 120.888 120.570 0.064 0.000 2.359 27 I HA 0.318 4.488 4.170 0.000 0.000 0.294 27 I C 0.646 176.782 176.117 0.033 0.000 0.987 27 I CA -0.768 60.550 61.300 0.029 0.000 1.225 27 I CB 1.410 39.434 38.000 0.039 0.000 1.366 27 I HN -0.071 nan 8.210 nan 0.000 0.466 28 K N 4.944 125.341 120.400 -0.006 0.000 2.339 28 K HA 0.454 4.774 4.320 0.000 0.000 0.286 28 K C -0.963 175.664 176.600 0.045 0.000 1.050 28 K CA -0.295 56.007 56.287 0.024 0.000 0.956 28 K CB 1.257 33.764 32.500 0.012 0.000 0.990 28 K HN 0.306 nan 8.250 nan 0.000 0.475 29 V N 2.036 121.980 119.914 0.049 0.000 2.604 29 V HA 0.271 4.391 4.120 0.000 0.000 0.305 29 V C -0.115 175.967 176.094 -0.021 0.000 1.043 29 V CA -0.828 61.469 62.300 -0.005 0.000 0.888 29 V CB 1.917 33.740 31.823 0.001 0.000 0.995 29 V HN 0.810 nan 8.190 nan 0.000 0.429 30 T N 3.951 118.439 114.554 -0.110 0.000 2.977 30 T HA 0.450 4.800 4.350 0.000 0.000 0.346 30 T C -0.619 174.025 174.700 -0.092 0.000 1.140 30 T CA -0.359 61.686 62.100 -0.093 0.000 1.040 30 T CB 0.526 69.305 68.868 -0.149 0.000 1.046 30 T HN 0.377 nan 8.240 nan 0.000 0.494 31 V N 4.939 124.831 119.914 -0.037 0.000 2.439 31 V HA 0.565 4.685 4.120 0.000 0.000 0.271 31 V C 0.901 176.987 176.094 -0.013 0.000 1.040 31 V CA -0.412 61.874 62.300 -0.024 0.000 1.002 31 V CB 0.003 31.825 31.823 -0.003 0.000 1.000 31 V HN 1.043 nan 8.190 nan 0.000 0.477 32 A N 5.227 128.036 122.820 -0.017 0.000 2.304 32 A HA 0.760 5.080 4.320 0.000 0.000 0.323 32 A C -0.417 177.171 177.584 0.007 0.000 1.195 32 A CA -0.356 51.679 52.037 -0.003 0.000 0.826 32 A CB 1.007 20.003 19.000 -0.007 0.000 1.184 32 A HN 0.846 nan 8.150 nan 0.000 0.496 33 C N 0.802 120.111 119.300 0.015 0.000 2.994 33 C HA 0.467 4.927 4.460 0.000 0.000 0.305 33 C C 1.633 176.636 174.990 0.021 0.000 1.251 33 C CA -0.783 58.247 59.018 0.021 0.000 1.478 33 C CB 1.927 29.683 27.740 0.028 0.000 1.922 33 C HN 1.095 nan 8.230 nan 0.000 0.472 34 R N 0.008 120.521 120.500 0.022 0.000 2.249 34 R HA -0.046 4.294 4.340 0.000 0.000 0.230 34 R C 0.215 176.527 176.300 0.021 0.000 1.121 34 R CA 0.962 57.074 56.100 0.020 0.000 0.997 34 R CB -0.145 30.168 30.300 0.021 0.000 0.867 34 R HN 0.724 nan 8.270 nan 0.000 0.465 35 T N 0.336 114.904 114.554 0.024 0.000 2.841 35 T HA 0.146 4.496 4.350 0.000 0.000 0.283 35 T C 0.635 175.349 174.700 0.024 0.000 1.000 35 T CA -0.606 61.508 62.100 0.024 0.000 0.977 35 T CB 2.264 71.148 68.868 0.027 0.000 0.979 35 T HN -0.073 nan 8.240 nan 0.000 0.446 36 L N 3.115 124.351 121.223 0.022 0.000 2.056 36 L HA 0.079 4.419 4.340 0.000 0.000 0.207 36 L C 2.315 179.199 176.870 0.024 0.000 1.078 36 L CA 1.917 56.771 54.840 0.022 0.000 0.749 36 L CB -0.533 41.539 42.059 0.021 0.000 0.901 36 L HN 0.838 nan 8.230 nan 0.000 0.433 37 E N -0.981 119.233 120.200 0.024 0.000 2.110 37 E HA -0.192 4.158 4.350 0.000 0.000 0.193 37 E C 1.997 178.614 176.600 0.028 0.000 0.988 37 E CA 1.255 57.670 56.400 0.025 0.000 0.804 37 E CB 0.013 29.728 29.700 0.024 0.000 0.745 37 E HN 0.627 nan 8.360 nan 0.000 0.458 38 S N 0.518 116.236 115.700 0.031 0.000 2.356 38 S HA -0.171 4.299 4.470 0.000 0.000 0.223 38 S C 2.075 176.696 174.600 0.035 0.000 1.032 38 S CA 1.105 59.327 58.200 0.036 0.000 1.005 38 S CB -0.268 62.955 63.200 0.038 0.000 0.867 38 S HN 0.484 nan 8.310 nan 0.000 0.449 39 A N 1.424 124.262 122.820 0.030 0.000 1.969 39 A HA -0.050 4.271 4.320 0.000 0.000 0.218 39 A C 2.097 179.697 177.584 0.028 0.000 1.169 39 A CA 1.168 53.221 52.037 0.028 0.000 0.635 39 A CB -0.287 18.727 19.000 0.022 0.000 0.810 39 A HN 0.174 nan 8.150 nan 0.000 0.445 40 K N 0.364 120.781 120.400 0.027 0.000 2.031 40 K HA -0.027 4.293 4.320 0.000 0.000 0.205 40 K C 1.704 178.320 176.600 0.028 0.000 1.049 40 K CA 1.403 57.706 56.287 0.026 0.000 0.939 40 K CB -0.271 32.244 32.500 0.024 0.000 0.717 40 K HN 0.517 nan 8.250 nan 0.000 0.438 41 K N 0.401 120.819 120.400 0.030 0.000 2.365 41 K HA -0.080 4.240 4.320 0.000 0.000 0.199 41 K C 1.661 178.284 176.600 0.038 0.000 1.045 41 K CA 0.374 56.681 56.287 0.032 0.000 0.962 41 K CB 0.061 32.581 32.500 0.034 0.000 0.759 41 K HN -0.038 nan 8.250 nan 0.000 0.469 42 L N 0.311 121.558 121.223 0.040 0.000 2.529 42 L HA 0.046 4.386 4.340 0.000 0.000 0.223 42 L C 1.365 178.259 176.870 0.040 0.000 1.113 42 L CA 0.933 55.801 54.840 0.046 0.000 0.861 42 L CB 0.373 42.460 42.059 0.048 0.000 1.012 42 L HN 0.013 nan 8.230 nan 0.000 0.461 43 S N -1.893 113.827 115.700 0.033 0.000 2.701 43 S HA 0.504 4.974 4.470 0.000 0.000 0.242 43 S C 0.761 175.376 174.600 0.026 0.000 1.025 43 S CA -0.043 58.174 58.200 0.029 0.000 1.016 43 S CB -0.008 63.208 63.200 0.026 0.000 0.977 43 S HN 0.201 nan 8.310 nan 0.000 0.546 44 A N 0.674 123.509 122.820 0.026 0.000 2.371 44 A HA 0.667 4.987 4.320 0.000 0.000 0.257 44 A C 1.444 179.038 177.584 0.016 0.000 1.089 44 A CA 0.133 52.181 52.037 0.019 0.000 0.794 44 A CB -0.556 18.456 19.000 0.019 0.000 1.029 44 A HN 1.547 nan 8.150 nan 0.000 0.488 45 G N -0.266 108.539 108.800 0.007 0.000 2.176 45 G HA2 -0.033 3.927 3.960 0.000 0.000 0.253 45 G HA3 -0.033 3.927 3.960 0.000 0.000 0.253 45 G C 0.313 175.211 174.900 -0.002 0.000 0.979 45 G CA 0.651 45.752 45.100 0.002 0.000 0.641 45 G HN 2.321 nan 8.290 nan 0.000 0.530 46 V N -1.105 118.809 119.914 -0.001 0.000 2.604 46 V HA 0.834 4.954 4.120 0.000 0.000 0.305 46 V C 0.324 176.397 176.094 -0.035 0.000 1.043 46 V CA -0.300 61.994 62.300 -0.010 0.000 0.888 46 V CB 1.597 33.429 31.823 0.015 0.000 0.995 46 V HN 0.850 nan 8.190 nan 0.000 0.429 47 Q N 2.926 122.667 119.800 -0.097 0.000 2.584 47 Q HA 0.207 4.547 4.340 0.000 0.000 0.218 47 Q C 0.096 176.016 176.000 -0.133 0.000 1.079 47 Q CA 0.068 55.745 55.803 -0.209 0.000 1.008 47 Q CB -0.052 28.419 28.738 -0.445 0.000 1.267 47 Q HN 0.946 nan 8.270 nan 0.000 0.586 48 H N -1.486 117.598 119.070 0.024 0.000 2.731 48 H HA -0.156 4.400 4.556 0.000 0.000 0.305 48 H C -0.738 174.604 175.328 0.024 0.000 1.132 48 H CA 1.156 57.220 56.048 0.026 0.000 1.148 48 H CB -2.352 27.426 29.762 0.027 0.000 1.379 48 H HN 0.685 nan 8.280 nan 0.000 0.398 49 S N -0.811 114.953 115.700 0.106 0.000 2.451 49 S HA 0.622 5.092 4.470 0.000 0.000 0.301 49 S C 0.396 175.031 174.600 0.058 0.000 1.116 49 S CA -0.664 57.577 58.200 0.068 0.000 1.093 49 S CB 2.914 66.139 63.200 0.042 0.000 1.017 49 S HN 0.207 nan 8.310 nan 0.000 0.482 50 T N 5.320 119.904 114.554 0.049 0.000 2.991 50 T HA 0.459 4.809 4.350 0.000 0.000 0.347 50 T C -2.770 171.949 174.700 0.032 0.000 1.122 50 T CA -1.106 61.022 62.100 0.047 0.000 1.062 50 T CB 1.327 70.234 68.868 0.065 0.000 1.043 50 T HN 0.550 nan 8.240 nan 0.000 0.491 51 P HA 0.590 nan 4.420 nan 0.000 0.278 51 P C -0.603 176.713 177.300 0.026 0.000 1.238 51 P CA -0.575 62.539 63.100 0.023 0.000 0.794 51 P CB 1.095 32.809 31.700 0.024 0.000 0.955 52 I N -2.218 118.365 120.570 0.022 0.000 3.093 52 I HA 0.486 4.656 4.170 0.000 0.000 0.308 52 I C -0.954 175.176 176.117 0.022 0.000 1.303 52 I CA -1.076 60.239 61.300 0.025 0.000 0.975 52 I CB 2.097 40.116 38.000 0.033 0.000 1.286 52 I HN 0.035 nan 8.210 nan 0.000 0.459 53 S N 2.954 118.668 115.700 0.022 0.000 2.554 53 S HA 0.840 5.310 4.470 0.000 0.000 0.278 53 S C -0.701 173.911 174.600 0.020 0.000 1.242 53 S CA -0.488 57.724 58.200 0.020 0.000 1.051 53 S CB 1.338 64.550 63.200 0.019 0.000 0.986 53 S HN 0.566 nan 8.310 nan 0.000 0.502 54 L N 2.462 123.695 121.223 0.017 0.000 2.666 54 L HA 0.429 4.770 4.340 0.000 0.000 0.259 54 L C -2.044 174.833 176.870 0.013 0.000 0.919 54 L CA -0.287 54.562 54.840 0.016 0.000 0.927 54 L CB 2.110 44.180 42.059 0.017 0.000 1.423 54 L HN 0.562 nan 8.230 nan 0.000 0.426 55 D N 3.160 123.566 120.400 0.010 0.000 2.373 55 D HA 0.276 4.916 4.640 0.000 0.000 0.227 55 D C 1.150 177.452 176.300 0.003 0.000 1.091 55 D CA 0.008 54.012 54.000 0.006 0.000 0.840 55 D CB 1.881 42.683 40.800 0.004 0.000 1.060 55 D HN 0.519 nan 8.370 nan 0.000 0.502 56 V N 2.305 122.219 119.914 0.001 0.000 2.626 56 V HA -0.103 4.017 4.120 0.000 0.000 0.252 56 V C 1.339 177.425 176.094 -0.013 0.000 1.067 56 V CA 0.919 63.217 62.300 -0.004 0.000 1.081 56 V CB -0.441 31.378 31.823 -0.007 0.000 0.686 56 V HN 0.428 nan 8.190 nan 0.000 0.468 57 N N 1.005 119.697 118.700 -0.014 0.000 2.571 57 N HA -0.022 4.718 4.740 0.000 0.000 0.189 57 N C 0.353 175.851 175.510 -0.020 0.000 1.154 57 N CA 0.785 53.822 53.050 -0.022 0.000 0.907 57 N CB -0.208 38.267 38.487 -0.019 0.000 0.977 57 N HN 0.634 nan 8.380 nan 0.000 0.449 58 D N 1.200 121.593 120.400 -0.013 0.000 2.427 58 D HA 0.079 4.719 4.640 0.000 0.000 0.226 58 D C 0.405 176.700 176.300 -0.008 0.000 1.076 58 D CA -0.403 53.591 54.000 -0.010 0.000 0.849 58 D CB 1.013 41.811 40.800 -0.004 0.000 1.052 58 D HN -0.092 nan 8.370 nan 0.000 0.515 59 D N 3.063 123.456 120.400 -0.012 0.000 2.182 59 D HA -0.242 4.398 4.640 0.000 0.000 0.193 59 D C 1.755 178.053 176.300 -0.002 0.000 0.999 59 D CA 1.848 55.843 54.000 -0.009 0.000 0.850 59 D CB -0.112 40.681 40.800 -0.012 0.000 0.994 59 D HN 0.593 nan 8.370 nan 0.000 0.450 60 A N 1.323 124.141 122.820 -0.002 0.000 1.927 60 A HA -0.192 4.128 4.320 0.000 0.000 0.220 60 A C 2.358 179.946 177.584 0.005 0.000 1.185 60 A CA 3.118 55.155 52.037 0.001 0.000 0.639 60 A CB -0.904 18.096 19.000 -0.000 0.000 0.820 60 A HN 0.322 nan 8.150 nan 0.000 0.451 61 A N -0.632 122.191 122.820 0.006 0.000 1.851 61 A HA -0.061 4.259 4.320 0.000 0.000 0.216 61 A C 2.184 179.778 177.584 0.017 0.000 1.195 61 A CA 1.909 53.952 52.037 0.011 0.000 0.622 61 A CB -0.768 18.237 19.000 0.009 0.000 0.831 61 A HN 0.772 nan 8.150 nan 0.000 0.444 62 L N 0.160 121.392 121.223 0.014 0.000 1.976 62 L HA -0.170 4.170 4.340 0.000 0.000 0.209 62 L C 2.021 178.906 176.870 0.025 0.000 1.071 62 L CA 2.668 57.520 54.840 0.021 0.000 0.746 62 L CB -0.871 41.197 42.059 0.015 0.000 0.890 62 L HN 0.476 nan 8.230 nan 0.000 0.432 63 D N -0.598 119.812 120.400 0.017 0.000 2.172 63 D HA -0.236 4.404 4.640 0.000 0.000 0.196 63 D C 1.962 178.272 176.300 0.017 0.000 0.999 63 D CA 1.515 55.525 54.000 0.016 0.000 0.856 63 D CB 0.224 41.029 40.800 0.008 0.000 0.934 63 D HN 0.523 nan 8.370 nan 0.000 0.453 64 A N 0.339 123.169 122.820 0.017 0.000 1.929 64 A HA -0.157 4.163 4.320 0.000 0.000 0.216 64 A C 2.108 179.707 177.584 0.026 0.000 1.176 64 A CA 1.626 53.672 52.037 0.014 0.000 0.628 64 A CB -0.336 18.671 19.000 0.011 0.000 0.816 64 A HN 0.141 nan 8.150 nan 0.000 0.444 65 E N -0.110 120.118 120.200 0.047 0.000 2.107 65 E HA -0.069 4.282 4.350 0.000 0.000 0.191 65 E C 1.799 178.483 176.600 0.140 0.000 0.982 65 E CA 1.211 57.666 56.400 0.093 0.000 0.809 65 E CB -0.354 29.402 29.700 0.094 0.000 0.756 65 E HN 0.214 nan 8.360 nan 0.000 0.459 66 V N 1.053 121.025 119.914 0.096 0.000 2.324 66 V HA -0.316 3.804 4.120 0.000 0.000 0.250 66 V C 2.371 178.510 176.094 0.074 0.000 1.060 66 V CA 1.963 64.322 62.300 0.098 0.000 1.042 66 V CB -1.027 30.828 31.823 0.054 0.000 0.650 66 V HN 0.453 nan 8.190 nan 0.000 0.450 67 A N -0.474 122.361 122.820 0.024 0.000 2.019 67 A HA -0.218 4.102 4.320 0.000 0.000 0.219 67 A C 2.173 179.716 177.584 -0.069 0.000 1.164 67 A CA 1.656 53.683 52.037 -0.017 0.000 0.644 67 A CB -0.438 18.549 19.000 -0.022 0.000 0.805 67 A HN 0.596 nan 8.150 nan 0.000 0.449 68 K N -0.932 119.398 120.400 -0.116 0.000 2.504 68 K HA 0.019 4.339 4.320 0.000 0.000 0.195 68 K C -0.273 175.907 176.600 -0.699 0.000 1.036 68 K CA 0.632 56.700 56.287 -0.365 0.000 0.984 68 K CB -0.098 32.151 32.500 -0.418 0.000 0.788 68 K HN 0.741 nan 8.250 nan 0.000 0.488 69 H N -1.620 117.445 119.070 -0.009 0.000 2.941 69 H HA 0.178 4.734 4.556 0.000 0.000 0.344 69 H C -0.018 175.300 175.328 -0.016 0.000 1.235 69 H CA -0.870 55.173 56.048 -0.008 0.000 1.149 69 H CB 1.245 31.007 29.762 0.001 0.000 1.885 69 H HN -0.165 nan 8.280 nan 0.000 0.558 70 D N -0.006 120.468 120.400 0.123 0.000 2.289 70 D HA 0.035 4.675 4.640 0.000 0.000 0.207 70 D C -0.076 176.253 176.300 0.049 0.000 0.966 70 D CA 0.904 54.933 54.000 0.049 0.000 0.868 70 D CB 0.667 41.502 40.800 0.058 0.000 0.943 70 D HN 0.076 nan 8.370 nan 0.000 0.514 71 L N -0.169 121.107 121.223 0.089 0.000 2.545 71 L HA 0.319 4.659 4.340 0.000 0.000 0.258 71 L C -1.780 175.126 176.870 0.059 0.000 0.942 71 L CA -0.942 53.953 54.840 0.091 0.000 0.855 71 L CB 2.170 44.306 42.059 0.128 0.000 1.374 71 L HN -0.320 nan 8.230 nan 0.000 0.411 72 V N 4.686 124.631 119.914 0.053 0.000 2.398 72 V HA 0.565 4.685 4.120 0.000 0.000 0.286 72 V C 0.159 176.264 176.094 0.018 0.000 1.026 72 V CA -0.388 61.929 62.300 0.028 0.000 0.868 72 V CB 1.255 33.102 31.823 0.041 0.000 0.982 72 V HN 0.646 nan 8.190 nan 0.000 0.443 73 I N 3.298 123.866 120.570 -0.004 0.000 2.377 73 I HA 0.466 4.636 4.170 0.000 0.000 0.293 73 I C 0.163 176.279 176.117 -0.002 0.000 0.987 73 I CA -0.063 61.228 61.300 -0.014 0.000 1.185 73 I CB 1.900 39.878 38.000 -0.038 0.000 1.341 73 I HN 0.621 nan 8.210 nan 0.000 0.455 74 S N 6.358 122.065 115.700 0.012 0.000 2.530 74 S HA 0.516 4.986 4.470 0.000 0.000 0.322 74 S C 0.398 175.011 174.600 0.021 0.000 1.085 74 S CA -0.606 57.620 58.200 0.043 0.000 1.096 74 S CB 0.742 64.019 63.200 0.128 0.000 0.988 74 S HN 0.610 nan 8.310 nan 0.000 0.466 75 L N 4.944 126.167 121.223 0.001 0.000 2.607 75 L HA 0.407 4.747 4.340 0.000 0.000 0.228 75 L C 0.093 176.959 176.870 -0.006 0.000 1.123 75 L CA 0.096 54.920 54.840 -0.026 0.000 0.890 75 L CB -0.015 42.012 42.059 -0.054 0.000 1.103 75 L HN 0.583 nan 8.230 nan 0.000 0.468 76 I N 1.553 122.137 120.570 0.023 0.000 2.496 76 I HA 0.111 4.281 4.170 0.000 0.000 0.285 76 I C -1.867 174.274 176.117 0.040 0.000 1.080 76 I CA -1.824 59.486 61.300 0.017 0.000 1.404 76 I CB 0.328 38.337 38.000 0.014 0.000 1.403 76 I HN -0.224 nan 8.210 nan 0.000 0.539 77 P HA -0.112 nan 4.420 nan 0.000 0.258 77 P C -0.814 176.535 177.300 0.081 0.000 1.187 77 P CA 0.203 63.322 63.100 0.032 0.000 0.767 77 P CB 0.010 31.693 31.700 -0.028 0.000 0.770 78 Y N 3.242 123.553 120.300 0.018 0.000 2.526 78 Y HA 0.073 4.623 4.550 0.000 0.000 0.330 78 Y C 1.026 176.957 175.900 0.051 0.000 1.156 78 Y CA 1.174 59.293 58.100 0.032 0.000 1.419 78 Y CB 0.223 38.705 38.460 0.037 0.000 1.250 78 Y HN 0.305 nan 8.280 nan 0.000 0.540 79 T N 6.198 120.596 114.554 -0.260 0.000 2.949 79 T HA 0.097 4.447 4.350 0.000 0.000 0.287 79 T C 0.632 175.267 174.700 -0.107 0.000 1.034 79 T CA -0.578 61.461 62.100 -0.102 0.000 1.018 79 T CB 0.932 69.752 68.868 -0.081 0.000 1.135 79 T HN 0.582 nan 8.240 nan 0.000 0.532 80 F N 1.056 120.887 119.950 -0.198 0.000 2.171 80 F HA -0.071 4.456 4.527 0.000 0.000 0.300 80 F C 1.150 176.789 175.800 -0.268 0.000 1.090 80 F CA 1.218 59.073 58.000 -0.241 0.000 1.293 80 F CB -0.115 38.655 39.000 -0.384 0.000 1.013 80 F HN 0.501 nan 8.300 nan 0.000 0.486 81 H N 1.090 120.046 119.070 -0.190 0.000 2.882 81 H HA 0.621 5.177 4.556 0.000 0.000 0.258 81 H C -0.425 174.731 175.328 -0.285 0.000 1.579 81 H CA 0.068 55.951 56.048 -0.274 0.000 1.340 81 H CB -0.430 29.269 29.762 -0.105 0.000 1.645 81 H HN 0.184 nan 8.280 nan 0.000 0.541 82 A N 2.011 124.664 122.820 -0.279 0.000 2.499 82 A HA 0.268 4.588 4.320 0.000 0.000 0.280 82 A C 1.312 178.800 177.584 -0.159 0.000 1.135 82 A CA -0.560 51.255 52.037 -0.370 0.000 0.744 82 A CB 0.578 18.921 19.000 -1.095 0.000 1.213 82 A HN 0.529 nan 8.150 nan 0.000 0.434 83 T N -0.008 114.495 114.554 -0.087 0.000 2.995 83 T HA -0.069 4.281 4.350 0.000 0.000 0.269 83 T C 1.732 176.454 174.700 0.037 0.000 1.091 83 T CA 1.577 63.664 62.100 -0.022 0.000 1.128 83 T CB -0.795 68.060 68.868 -0.022 0.000 0.891 83 T HN 0.514 nan 8.240 nan 0.000 0.492 84 V N 2.386 122.335 119.914 0.059 0.000 2.233 84 V HA -0.306 3.814 4.120 0.000 0.000 0.256 84 V C 2.621 178.800 176.094 0.141 0.000 1.069 84 V CA 2.469 64.847 62.300 0.129 0.000 1.054 84 V CB -0.993 30.979 31.823 0.248 0.000 0.664 84 V HN 0.533 nan 8.190 nan 0.000 0.453 85 I N -0.614 120.082 120.570 0.211 0.000 2.202 85 I HA -0.208 3.962 4.170 0.000 0.000 0.242 85 I C 2.638 178.799 176.117 0.074 0.000 1.091 85 I CA 1.657 63.027 61.300 0.117 0.000 1.368 85 I CB -0.515 37.539 38.000 0.090 0.000 1.058 85 I HN 0.295 nan 8.210 nan 0.000 0.410 86 K N 0.291 120.734 120.400 0.072 0.000 2.113 86 K HA -0.206 4.114 4.320 0.000 0.000 0.208 86 K C 2.350 178.966 176.600 0.028 0.000 1.047 86 K CA 1.759 58.068 56.287 0.037 0.000 0.928 86 K CB -0.311 32.200 32.500 0.019 0.000 0.716 86 K HN 0.160 nan 8.250 nan 0.000 0.446 87 S N 0.386 116.105 115.700 0.033 0.000 2.368 87 S HA -0.100 4.370 4.470 0.000 0.000 0.224 87 S C 2.031 176.646 174.600 0.024 0.000 1.029 87 S CA 1.100 59.315 58.200 0.025 0.000 0.988 87 S CB -0.144 63.073 63.200 0.028 0.000 0.838 87 S HN 0.399 nan 8.310 nan 0.000 0.462 88 A N 1.136 123.976 122.820 0.033 0.000 1.969 88 A HA 0.049 4.369 4.320 0.000 0.000 0.218 88 A C 2.044 179.636 177.584 0.013 0.000 1.169 88 A CA 1.152 53.204 52.037 0.025 0.000 0.635 88 A CB -0.608 18.415 19.000 0.038 0.000 0.810 88 A HN 0.612 nan 8.150 nan 0.000 0.445 89 I N -0.809 119.773 120.570 0.019 0.000 2.163 89 I HA -0.262 3.908 4.170 0.000 0.000 0.240 89 I C 2.734 178.853 176.117 0.004 0.000 1.081 89 I CA 1.308 62.616 61.300 0.013 0.000 1.353 89 I CB -0.404 37.607 38.000 0.017 0.000 1.054 89 I HN 0.307 nan 8.210 nan 0.000 0.407 90 R N 0.461 120.965 120.500 0.006 0.000 2.103 90 R HA -0.197 4.143 4.340 0.000 0.000 0.242 90 R C 1.909 178.206 176.300 -0.005 0.000 1.142 90 R CA 1.137 57.238 56.100 0.001 0.000 0.960 90 R CB -0.314 29.988 30.300 0.003 0.000 0.858 90 R HN 0.412 nan 8.270 nan 0.000 0.439 91 Q N 0.595 120.391 119.800 -0.007 0.000 2.403 91 Q HA 0.073 4.413 4.340 0.000 0.000 0.203 91 Q C -0.141 175.839 176.000 -0.034 0.000 0.932 91 Q CA 0.195 55.989 55.803 -0.016 0.000 0.945 91 Q CB 0.375 29.107 28.738 -0.010 0.000 1.045 91 Q HN 0.240 nan 8.270 nan 0.000 0.511 92 K N 1.097 121.476 120.400 -0.034 0.000 3.257 92 K HA -0.149 4.171 4.320 0.000 0.000 0.270 92 K C -0.517 176.011 176.600 -0.120 0.000 0.984 92 K CA 0.618 56.870 56.287 -0.058 0.000 0.739 92 K CB -0.599 31.869 32.500 -0.053 0.000 1.351 92 K HN -0.008 nan 8.250 nan 0.000 0.463 93 K N 0.513 120.852 120.400 -0.103 0.000 2.328 93 K HA 0.372 4.692 4.320 0.000 0.000 0.246 93 K C -0.114 176.428 176.600 -0.097 0.000 0.955 93 K CA -0.745 55.452 56.287 -0.150 0.000 0.817 93 K CB 1.120 33.590 32.500 -0.050 0.000 1.208 93 K HN 0.224 nan 8.250 nan 0.000 0.432 94 H N -0.527 118.554 119.070 0.019 0.000 2.607 94 H HA 0.386 4.942 4.556 0.000 0.000 0.367 94 H C -0.118 175.215 175.328 0.008 0.000 1.181 94 H CA -0.700 55.355 56.048 0.012 0.000 1.402 94 H CB 1.027 30.798 29.762 0.014 0.000 1.474 94 H HN 0.057 nan 8.280 nan 0.000 0.596 95 V N 1.931 121.931 119.914 0.143 0.000 2.925 95 V HA 0.355 4.475 4.120 0.000 0.000 0.311 95 V C -0.841 175.261 176.094 0.014 0.000 1.104 95 V CA -0.810 61.525 62.300 0.057 0.000 0.954 95 V CB 2.290 34.129 31.823 0.027 0.000 1.022 95 V HN 0.428 nan 8.190 nan 0.000 0.427 96 V N 2.432 122.341 119.914 -0.008 0.000 2.668 96 V HA 0.776 4.896 4.120 0.000 0.000 0.304 96 V C -0.156 175.908 176.094 -0.050 0.000 1.071 96 V CA -0.164 62.113 62.300 -0.037 0.000 0.894 96 V CB 2.186 33.985 31.823 -0.040 0.000 1.008 96 V HN 1.131 nan 8.190 nan 0.000 0.425 97 T N -0.148 114.361 114.554 -0.075 0.000 2.883 97 T HA 0.493 4.843 4.350 0.000 0.000 0.296 97 T C 0.453 175.100 174.700 -0.088 0.000 1.117 97 T CA 0.163 62.217 62.100 -0.076 0.000 1.006 97 T CB 2.113 70.912 68.868 -0.115 0.000 1.191 97 T HN 0.713 nan 8.240 nan 0.000 0.508 98 T N -1.073 113.431 114.554 -0.084 0.000 3.145 98 T HA 0.360 4.710 4.350 0.000 0.000 0.255 98 T C 0.466 175.093 174.700 -0.122 0.000 1.039 98 T CA -0.467 61.566 62.100 -0.111 0.000 0.928 98 T CB -0.286 68.509 68.868 -0.122 0.000 1.029 98 T HN 0.504 nan 8.240 nan 0.000 0.554 99 S N 0.816 116.466 115.700 -0.085 0.000 2.672 99 S HA 0.558 5.028 4.470 0.000 0.000 0.276 99 S C -0.679 173.887 174.600 -0.056 0.000 1.207 99 S CA -0.695 57.481 58.200 -0.041 0.000 1.002 99 S CB 0.361 63.599 63.200 0.064 0.000 0.998 99 S HN 0.354 nan 8.310 nan 0.000 0.542 100 Y N 0.880 121.212 120.300 0.054 0.000 2.411 100 Y HA 0.171 4.721 4.550 0.000 0.000 0.333 100 Y C 0.472 176.387 175.900 0.025 0.000 1.186 100 Y CA -0.274 57.868 58.100 0.070 0.000 1.381 100 Y CB 0.291 38.810 38.460 0.098 0.000 1.273 100 Y HN 0.243 nan 8.280 nan 0.000 0.546 101 V N 4.487 124.517 119.914 0.194 0.000 2.446 101 V HA 0.122 4.242 4.120 0.000 0.000 0.276 101 V C 0.174 176.326 176.094 0.098 0.000 1.030 101 V CA -0.280 62.068 62.300 0.080 0.000 1.033 101 V CB -0.101 31.742 31.823 0.034 0.000 0.993 101 V HN 0.842 nan 8.190 nan 0.000 0.477 102 S N 5.461 121.214 115.700 0.089 0.000 2.690 102 S HA 0.548 5.018 4.470 0.000 0.000 0.291 102 S C -1.900 172.742 174.600 0.070 0.000 1.138 102 S CA -1.583 56.672 58.200 0.092 0.000 1.013 102 S CB 1.909 65.192 63.200 0.139 0.000 1.053 102 S HN 0.412 nan 8.310 nan 0.000 0.539 103 P HA -0.047 nan 4.420 nan 0.000 0.216 103 P C 1.586 178.935 177.300 0.082 0.000 1.150 103 P CA 1.937 65.066 63.100 0.048 0.000 0.837 103 P CB -0.214 31.504 31.700 0.030 0.000 0.786 104 A N -0.606 122.295 122.820 0.135 0.000 1.883 104 A HA -0.238 4.082 4.320 0.000 0.000 0.217 104 A C 2.288 179.957 177.584 0.142 0.000 1.186 104 A CA 2.100 54.260 52.037 0.204 0.000 0.624 104 A CB -1.574 17.648 19.000 0.369 0.000 0.822 104 A HN 0.147 nan 8.150 nan 0.000 0.444 105 M N -1.991 117.684 119.600 0.126 0.000 2.159 105 M HA -0.129 4.351 4.480 0.000 0.000 0.263 105 M C 2.112 178.432 176.300 0.033 0.000 1.063 105 M CA 2.093 57.433 55.300 0.067 0.000 1.110 105 M CB -0.108 32.497 32.600 0.008 0.000 1.374 105 M HN 0.407 nan 8.290 nan 0.000 0.411 106 M N 0.817 120.438 119.600 0.035 0.000 2.374 106 M HA -0.127 4.353 4.480 0.000 0.000 0.264 106 M C 1.419 177.733 176.300 0.023 0.000 1.067 106 M CA 1.750 57.061 55.300 0.018 0.000 1.103 106 M CB -0.347 32.261 32.600 0.013 0.000 1.402 106 M HN 0.284 nan 8.290 nan 0.000 0.444 107 E N -0.614 119.610 120.200 0.040 0.000 2.268 107 E HA -0.118 4.232 4.350 0.000 0.000 0.195 107 E C 1.586 178.205 176.600 0.032 0.000 0.995 107 E CA 0.901 57.325 56.400 0.039 0.000 0.836 107 E CB -0.232 29.504 29.700 0.059 0.000 0.763 107 E HN 0.496 nan 8.360 nan 0.000 0.491 108 L N 0.699 121.941 121.223 0.031 0.000 2.591 108 L HA -0.021 4.319 4.340 0.000 0.000 0.228 108 L C 1.841 178.720 176.870 0.016 0.000 1.133 108 L CA 0.067 54.922 54.840 0.025 0.000 0.880 108 L CB -0.153 41.923 42.059 0.028 0.000 1.033 108 L HN 0.077 nan 8.230 nan 0.000 0.450 109 D N 0.695 121.102 120.400 0.011 0.000 2.127 109 D HA -0.304 4.336 4.640 0.000 0.000 0.190 109 D C 2.137 178.442 176.300 0.008 0.000 1.000 109 D CA 1.668 55.671 54.000 0.005 0.000 0.839 109 D CB 0.200 41.001 40.800 0.001 0.000 0.955 109 D HN 0.085 nan 8.370 nan 0.000 0.446 110 Q N -0.077 119.728 119.800 0.009 0.000 2.096 110 Q HA -0.064 4.276 4.340 0.000 0.000 0.204 110 Q C 1.947 177.954 176.000 0.011 0.000 0.982 110 Q CA 2.230 58.038 55.803 0.009 0.000 0.850 110 Q CB -0.831 27.912 28.738 0.008 0.000 0.901 110 Q HN 0.370 nan 8.270 nan 0.000 0.422 111 A N -0.279 122.549 122.820 0.013 0.000 2.015 111 A HA 0.036 4.356 4.320 0.000 0.000 0.219 111 A C 2.190 179.783 177.584 0.015 0.000 1.163 111 A CA 1.588 53.633 52.037 0.013 0.000 0.646 111 A CB -0.855 18.154 19.000 0.014 0.000 0.806 111 A HN 0.468 nan 8.150 nan 0.000 0.448 112 A N -0.035 122.796 122.820 0.017 0.000 1.898 112 A HA -0.104 4.216 4.320 0.000 0.000 0.216 112 A C 2.104 179.704 177.584 0.028 0.000 1.181 112 A CA 1.685 53.737 52.037 0.024 0.000 0.620 112 A CB -0.360 18.653 19.000 0.022 0.000 0.819 112 A HN 0.510 nan 8.150 nan 0.000 0.442 113 K N -0.273 120.139 120.400 0.020 0.000 2.026 113 K HA -0.145 4.175 4.320 0.000 0.000 0.208 113 K C 1.567 178.178 176.600 0.018 0.000 1.048 113 K CA 1.505 57.803 56.287 0.019 0.000 0.929 113 K CB -0.259 32.248 32.500 0.011 0.000 0.713 113 K HN 0.352 nan 8.250 nan 0.000 0.439 114 D N 0.622 121.031 120.400 0.014 0.000 2.149 114 D HA -0.155 4.485 4.640 0.000 0.000 0.198 114 D C 1.613 177.920 176.300 0.012 0.000 0.990 114 D CA 1.335 55.342 54.000 0.011 0.000 0.839 114 D CB -0.149 40.657 40.800 0.009 0.000 0.948 114 D HN 0.243 nan 8.370 nan 0.000 0.460 115 A N -0.342 122.487 122.820 0.014 0.000 2.167 115 A HA 0.340 4.660 4.320 0.000 0.000 0.214 115 A C 1.817 179.412 177.584 0.017 0.000 1.151 115 A CA 1.196 53.240 52.037 0.011 0.000 0.735 115 A CB -0.333 18.672 19.000 0.009 0.000 0.802 115 A HN 0.272 nan 8.150 nan 0.000 0.467 116 G N -0.287 108.533 108.800 0.033 0.000 2.160 116 G HA2 -0.257 3.703 3.960 0.000 0.000 0.251 116 G HA3 -0.257 3.703 3.960 0.000 0.000 0.251 116 G C 0.211 175.181 174.900 0.116 0.000 1.008 116 G CA 0.501 45.635 45.100 0.056 0.000 0.724 116 G HN 1.381 nan 8.290 nan 0.000 0.514 117 I N -2.437 118.204 120.570 0.119 0.000 2.676 117 I HA 0.842 5.012 4.170 0.000 0.000 0.309 117 I C 0.062 176.306 176.117 0.212 0.000 0.990 117 I CA -0.949 60.507 61.300 0.261 0.000 1.168 117 I CB 2.069 40.164 38.000 0.158 0.000 1.343 117 I HN -0.054 nan 8.210 nan 0.000 0.482 118 T N 4.174 118.877 114.554 0.248 0.000 2.794 118 T HA 0.481 4.831 4.350 0.000 0.000 0.280 118 T C -0.316 174.401 174.700 0.027 0.000 0.987 118 T CA -0.372 61.727 62.100 -0.003 0.000 0.993 118 T CB 1.517 70.252 68.868 -0.222 0.000 0.939 118 T HN 0.430 nan 8.240 nan 0.000 0.449 119 V N 4.826 124.739 119.914 -0.000 0.000 2.266 119 V HA 0.356 4.476 4.120 0.000 0.000 0.271 119 V C -0.196 175.872 176.094 -0.043 0.000 1.032 119 V CA -0.798 61.492 62.300 -0.017 0.000 0.806 119 V CB 0.776 32.582 31.823 -0.028 0.000 1.052 119 V HN 0.810 nan 8.190 nan 0.000 0.449 120 M N 5.329 124.902 119.600 -0.044 0.000 2.108 120 M HA 0.487 4.967 4.480 0.000 0.000 0.354 120 M C -0.229 176.036 176.300 -0.059 0.000 1.229 120 M CA 0.448 55.721 55.300 -0.046 0.000 1.081 120 M CB 0.141 32.719 32.600 -0.037 0.000 1.606 120 M HN 0.652 nan 8.290 nan 0.000 0.467 121 N N 1.598 120.263 118.700 -0.058 0.000 3.100 121 N HA 0.458 5.198 4.740 0.000 0.000 0.344 121 N C -1.210 174.274 175.510 -0.042 0.000 1.413 121 N CA -0.910 52.097 53.050 -0.071 0.000 0.752 121 N CB 0.515 38.948 38.487 -0.090 0.000 1.519 121 N HN 0.673 nan 8.380 nan 0.000 0.620 122 E N -0.020 120.146 120.200 -0.058 0.000 2.238 122 E HA -0.232 4.118 4.350 0.000 0.000 0.219 122 E C -0.914 175.692 176.600 0.010 0.000 1.275 122 E CA 0.302 56.679 56.400 -0.040 0.000 0.714 122 E CB -1.046 28.703 29.700 0.081 0.000 1.154 122 E HN 0.385 nan 8.360 nan 0.000 0.363 123 I N -0.347 120.195 120.570 -0.048 0.000 2.953 123 I HA 0.321 4.491 4.170 0.000 0.000 0.325 123 I C 0.616 176.677 176.117 -0.093 0.000 1.421 123 I CA -0.222 61.052 61.300 -0.043 0.000 0.845 123 I CB -0.202 37.775 38.000 -0.039 0.000 2.186 123 I HN 0.208 nan 8.210 nan 0.000 0.604 124 G N 1.629 110.360 108.800 -0.115 0.000 3.341 124 G HA2 0.189 4.149 3.960 0.000 0.000 0.177 124 G HA3 0.189 4.149 3.960 0.000 0.000 0.177 124 G C 0.199 175.020 174.900 -0.130 0.000 1.236 124 G CA -0.170 44.844 45.100 -0.144 0.000 0.888 124 G HN 0.268 nan 8.290 nan 0.000 0.644 125 L N -1.140 120.000 121.223 -0.140 0.000 2.130 125 L HA 0.419 4.759 4.340 0.000 0.000 0.200 125 L C -0.223 176.567 176.870 -0.133 0.000 1.075 125 L CA 1.664 56.431 54.840 -0.122 0.000 0.768 125 L CB 0.290 42.277 42.059 -0.120 0.000 0.933 125 L HN 0.406 nan 8.230 nan 0.000 0.451 126 D N 0.426 120.732 120.400 -0.157 0.000 2.354 126 D HA 0.223 4.863 4.640 0.000 0.000 0.230 126 D C -2.815 173.348 176.300 -0.228 0.000 1.361 126 D CA -1.172 52.712 54.000 -0.192 0.000 0.992 126 D CB 1.419 42.135 40.800 -0.141 0.000 1.409 126 D HN 0.109 nan 8.370 nan 0.000 0.573 127 P HA 0.475 nan 4.420 nan 0.000 0.271 127 P C 0.394 177.546 177.300 -0.248 0.000 1.216 127 P CA 0.355 63.192 63.100 -0.437 0.000 0.776 127 P CB 1.837 33.255 31.700 -0.469 0.000 0.881 128 G N 1.408 110.089 108.800 -0.199 0.000 2.104 128 G HA2 -0.145 3.815 3.960 0.000 0.000 0.055 128 G HA3 -0.145 3.815 3.960 0.000 0.000 0.055 128 G C 0.872 175.781 174.900 0.015 0.000 0.815 128 G CA -0.030 45.046 45.100 -0.041 0.000 1.125 128 G HN 0.375 nan 8.290 nan 0.000 0.379 129 I N 2.883 123.460 120.570 0.013 0.000 2.236 129 I HA -0.200 3.970 4.170 0.000 0.000 0.249 129 I C 2.771 179.007 176.117 0.198 0.000 1.102 129 I CA 2.422 63.789 61.300 0.111 0.000 1.365 129 I CB -0.322 37.717 38.000 0.066 0.000 1.051 129 I HN 0.648 nan 8.210 nan 0.000 0.420 130 D N 0.184 120.639 120.400 0.091 0.000 2.144 130 D HA -0.271 4.369 4.640 0.000 0.000 0.199 130 D C 1.882 178.366 176.300 0.306 0.000 0.984 130 D CA 1.726 55.867 54.000 0.234 0.000 0.834 130 D CB -0.706 40.138 40.800 0.073 0.000 0.955 130 D HN 0.426 nan 8.370 nan 0.000 0.465 131 H N 0.985 120.193 119.070 0.230 0.000 2.321 131 H HA 0.022 4.578 4.556 0.000 0.000 0.300 131 H C 2.587 177.910 175.328 -0.007 0.000 1.087 131 H CA 0.831 56.974 56.048 0.158 0.000 1.319 131 H CB -0.456 29.428 29.762 0.202 0.000 1.379 131 H HN 0.219 nan 8.280 nan 0.000 0.501 132 L N -0.389 120.924 121.223 0.150 0.000 1.971 132 L HA -0.266 4.074 4.340 0.000 0.000 0.215 132 L C 2.410 179.160 176.870 -0.200 0.000 1.072 132 L CA 1.743 56.552 54.840 -0.052 0.000 0.758 132 L CB -0.817 41.195 42.059 -0.078 0.000 0.889 132 L HN 0.211 nan 8.230 nan 0.000 0.433 133 Y N -0.500 119.860 120.300 0.099 0.000 2.457 133 Y HA -0.050 4.500 4.550 0.000 0.000 0.292 133 Y C 2.510 178.422 175.900 0.020 0.000 1.125 133 Y CA 0.730 58.901 58.100 0.118 0.000 1.254 133 Y CB -0.421 38.193 38.460 0.257 0.000 1.012 133 Y HN 0.128 nan 8.280 nan 0.000 0.555 134 A N 0.210 122.970 122.820 -0.100 0.000 1.872 134 A HA -0.119 4.201 4.320 0.000 0.000 0.214 134 A C 2.149 179.498 177.584 -0.391 0.000 1.187 134 A CA 1.501 53.324 52.037 -0.357 0.000 0.614 134 A CB -0.870 17.721 19.000 -0.682 0.000 0.826 134 A HN 0.429 nan 8.150 nan 0.000 0.442 135 I N -0.415 119.870 120.570 -0.475 0.000 2.315 135 I HA -0.240 3.930 4.170 0.000 0.000 0.248 135 I C 2.504 178.454 176.117 -0.278 0.000 1.117 135 I CA 1.695 62.750 61.300 -0.409 0.000 1.404 135 I CB -0.240 37.575 38.000 -0.308 0.000 1.071 135 I HN 0.408 nan 8.210 nan 0.000 0.419 136 K N 0.905 121.161 120.400 -0.239 0.000 2.009 136 K HA -0.211 4.109 4.320 0.000 0.000 0.210 136 K C 2.063 178.535 176.600 -0.214 0.000 1.049 136 K CA 2.300 58.461 56.287 -0.211 0.000 0.929 136 K CB -0.181 32.173 32.500 -0.243 0.000 0.714 136 K HN 0.199 nan 8.250 nan 0.000 0.440 137 T N 1.638 116.043 114.554 -0.249 0.000 2.708 137 T HA -0.128 4.222 4.350 0.000 0.000 0.266 137 T C 1.900 176.322 174.700 -0.463 0.000 1.037 137 T CA 1.697 63.545 62.100 -0.420 0.000 1.146 137 T CB -0.228 68.129 68.868 -0.853 0.000 0.865 137 T HN 0.212 nan 8.240 nan 0.000 0.435 138 I N 1.062 121.365 120.570 -0.445 0.000 2.208 138 I HA -0.206 3.964 4.170 0.000 0.000 0.245 138 I C 2.656 178.503 176.117 -0.449 0.000 1.097 138 I CA 1.499 62.516 61.300 -0.471 0.000 1.363 138 I CB -0.440 37.310 38.000 -0.416 0.000 1.051 138 I HN 0.356 nan 8.210 nan 0.000 0.413 139 E N 0.554 120.587 120.200 -0.279 0.000 2.077 139 E HA -0.237 4.113 4.350 0.000 0.000 0.193 139 E C 2.087 178.617 176.600 -0.117 0.000 0.989 139 E CA 1.155 57.463 56.400 -0.153 0.000 0.800 139 E CB -0.116 29.516 29.700 -0.113 0.000 0.746 139 E HN 0.531 nan 8.360 nan 0.000 0.452 140 E N 0.453 120.564 120.200 -0.149 0.000 2.051 140 E HA -0.173 4.177 4.350 0.000 0.000 0.192 140 E C 2.235 178.779 176.600 -0.093 0.000 0.991 140 E CA 1.178 57.513 56.400 -0.109 0.000 0.799 140 E CB 0.036 29.662 29.700 -0.123 0.000 0.748 140 E HN 0.051 nan 8.360 nan 0.000 0.449 141 V N 0.798 120.622 119.914 -0.151 0.000 2.261 141 V HA -0.283 3.837 4.120 0.000 0.000 0.246 141 V C 1.950 178.061 176.094 0.028 0.000 1.047 141 V CA 2.095 64.337 62.300 -0.096 0.000 1.015 141 V CB -0.667 31.056 31.823 -0.166 0.000 0.642 141 V HN 0.371 nan 8.190 nan 0.000 0.446 142 H N -0.290 118.747 119.070 -0.054 0.000 2.422 142 H HA -0.123 4.433 4.556 0.000 0.000 0.298 142 H C 2.285 177.593 175.328 -0.034 0.000 1.098 142 H CA 0.980 57.006 56.048 -0.037 0.000 1.315 142 H CB -0.024 29.715 29.762 -0.040 0.000 1.382 142 H HN 0.482 nan 8.280 nan 0.000 0.523 143 A N 1.004 123.873 122.820 0.082 0.000 1.969 143 A HA -0.020 4.300 4.320 0.000 0.000 0.218 143 A C 2.300 179.896 177.584 0.020 0.000 1.169 143 A CA 1.231 53.287 52.037 0.032 0.000 0.635 143 A CB -0.437 18.565 19.000 0.004 0.000 0.810 143 A HN 0.431 nan 8.150 nan 0.000 0.445 144 A N -1.502 121.329 122.820 0.019 0.000 2.302 144 A HA 0.432 4.752 4.320 0.000 0.000 0.219 144 A C 1.661 179.259 177.584 0.022 0.000 1.243 144 A CA 1.006 53.051 52.037 0.013 0.000 0.856 144 A CB -1.153 17.849 19.000 0.004 0.000 0.893 144 A HN 1.828 nan 8.150 nan 0.000 0.491 145 G N -1.412 107.407 108.800 0.033 0.000 2.168 145 G HA2 -0.109 3.851 3.960 0.000 0.000 0.257 145 G HA3 -0.109 3.851 3.960 0.000 0.000 0.257 145 G C 0.744 175.670 174.900 0.043 0.000 0.997 145 G CA 0.551 45.668 45.100 0.027 0.000 0.708 145 G HN 1.332 nan 8.290 nan 0.000 0.520 146 G N -1.065 107.776 108.800 0.069 0.000 2.588 146 G HA2 0.592 4.552 3.960 0.000 0.000 0.281 146 G HA3 0.592 4.552 3.960 0.000 0.000 0.281 146 G C -0.270 174.712 174.900 0.136 0.000 1.236 146 G CA -0.414 44.733 45.100 0.078 0.000 0.969 146 G HN 0.270 nan 8.290 nan 0.000 0.504 147 K N 0.011 120.485 120.400 0.123 0.000 2.427 147 K HA 0.331 4.651 4.320 0.000 0.000 0.252 147 K C -0.950 175.742 176.600 0.154 0.000 0.931 147 K CA -0.819 55.562 56.287 0.157 0.000 0.793 147 K CB 2.404 34.964 32.500 0.100 0.000 1.211 147 K HN 0.179 nan 8.250 nan 0.000 0.426 148 I N 4.416 125.102 120.570 0.194 0.000 2.269 148 I HA 0.087 4.257 4.170 0.000 0.000 0.293 148 I C 1.279 177.507 176.117 0.185 0.000 1.106 148 I CA -0.213 61.205 61.300 0.196 0.000 1.248 148 I CB 0.480 38.599 38.000 0.200 0.000 1.444 148 I HN 0.310 nan 8.210 nan 0.000 0.497 149 K N 3.262 123.761 120.400 0.165 0.000 2.116 149 K HA 0.014 4.334 4.320 0.000 0.000 0.203 149 K C 0.903 177.593 176.600 0.149 0.000 1.052 149 K CA 0.747 57.116 56.287 0.136 0.000 0.952 149 K CB 0.041 32.609 32.500 0.114 0.000 0.729 149 K HN 0.686 nan 8.250 nan 0.000 0.446 150 T N -1.901 112.758 114.554 0.175 0.000 2.952 150 T HA 0.531 4.881 4.350 0.000 0.000 0.305 150 T C -1.338 173.481 174.700 0.197 0.000 1.064 150 T CA -0.894 61.306 62.100 0.167 0.000 1.008 150 T CB 1.179 70.117 68.868 0.118 0.000 1.078 150 T HN -0.013 nan 8.240 nan 0.000 0.459 151 F N 4.358 124.328 119.950 0.033 0.000 2.477 151 F HA 0.775 5.302 4.527 0.000 0.000 0.335 151 F C -1.843 173.872 175.800 -0.142 0.000 1.130 151 F CA -1.351 56.607 58.000 -0.069 0.000 0.948 151 F CB 1.140 40.153 39.000 0.022 0.000 1.154 151 F HN 0.666 nan 8.300 nan 0.000 0.439 152 L N 4.982 125.522 121.223 -1.137 0.000 2.381 152 L HA 0.630 4.970 4.340 0.000 0.000 0.268 152 L C -0.695 175.419 176.870 -1.260 0.000 0.997 152 L CA -0.898 53.358 54.840 -0.973 0.000 0.818 152 L CB 2.188 44.004 42.059 -0.405 0.000 1.310 152 L HN 0.626 nan 8.230 nan 0.000 0.416 153 S N 1.745 116.726 115.700 -1.199 0.000 2.720 153 S HA 0.651 5.121 4.470 0.000 0.000 0.278 153 S C -1.706 172.310 174.600 -0.973 0.000 1.172 153 S CA -0.343 57.381 58.200 -0.794 0.000 1.019 153 S CB 0.599 63.623 63.200 -0.293 0.000 1.049 153 S HN 0.372 nan 8.310 nan 0.000 0.483 154 Y N 1.951 121.989 120.300 -0.436 0.000 2.425 154 Y HA 0.687 5.237 4.550 0.000 0.000 0.344 154 Y C 0.151 175.780 175.900 -0.452 0.000 0.969 154 Y CA -0.887 56.921 58.100 -0.488 0.000 1.052 154 Y CB 1.758 39.821 38.460 -0.661 0.000 1.215 154 Y HN 0.709 nan 8.280 nan 0.000 0.451 155 C N 2.226 121.371 119.300 -0.258 0.000 2.609 155 C HA 0.952 5.412 4.460 0.000 0.000 0.313 155 C C -0.119 174.697 174.990 -0.290 0.000 1.175 155 C CA -0.221 58.626 59.018 -0.285 0.000 1.434 155 C CB 0.253 27.856 27.740 -0.228 0.000 2.005 155 C HN 1.047 nan 8.230 nan 0.000 0.471 156 G N 2.829 111.433 108.800 -0.326 0.000 2.643 156 G HA2 0.626 4.587 3.960 0.000 0.000 0.305 156 G HA3 0.626 4.587 3.960 0.000 0.000 0.305 156 G C -0.442 174.325 174.900 -0.222 0.000 1.387 156 G CA -0.233 44.689 45.100 -0.296 0.000 0.982 156 G HN 1.325 nan 8.290 nan 0.000 0.501 157 G N 1.072 109.796 108.800 -0.127 0.000 2.547 157 G HA2 0.587 4.547 3.960 0.000 0.000 0.327 157 G HA3 0.587 4.547 3.960 0.000 0.000 0.327 157 G C -0.252 174.570 174.900 -0.130 0.000 1.118 157 G CA -0.277 44.779 45.100 -0.074 0.000 1.022 157 G HN 0.574 nan 8.290 nan 0.000 0.464 158 L N 2.361 123.478 121.223 -0.178 0.000 2.194 158 L HA 0.625 4.965 4.340 0.000 0.000 0.248 158 L C -2.449 174.406 176.870 -0.024 0.000 1.071 158 L CA -2.649 52.039 54.840 -0.254 0.000 0.901 158 L CB 2.613 44.358 42.059 -0.525 0.000 1.497 158 L HN 0.203 nan 8.230 nan 0.000 0.442 159 P HA 0.275 nan 4.420 nan 0.000 0.282 159 P C -1.113 176.365 177.300 0.297 0.000 1.259 159 P CA -0.464 62.783 63.100 0.245 0.000 0.826 159 P CB 0.911 32.611 31.700 0.000 0.000 1.064 160 A N 3.206 126.225 122.820 0.332 0.000 2.448 160 A HA 0.203 4.523 4.320 0.000 0.000 0.239 160 A C -1.372 176.408 177.584 0.326 0.000 1.080 160 A CA -0.590 51.682 52.037 0.391 0.000 0.779 160 A CB -1.261 18.058 19.000 0.532 0.000 1.026 160 A HN 0.431 nan 8.150 nan 0.000 0.499 161 P HA -0.221 nan 4.420 nan 0.000 0.216 161 P C 1.226 178.534 177.300 0.015 0.000 1.153 161 P CA 1.727 64.854 63.100 0.046 0.000 0.858 161 P CB 0.056 31.767 31.700 0.019 0.000 0.789 162 E N -0.700 119.542 120.200 0.070 0.000 2.472 162 E HA -0.052 4.298 4.350 0.000 0.000 0.200 162 E C 0.559 177.178 176.600 0.033 0.000 1.046 162 E CA 1.088 57.504 56.400 0.027 0.000 0.871 162 E CB -0.723 28.995 29.700 0.029 0.000 0.806 162 E HN 0.177 nan 8.360 nan 0.000 0.533 163 S N 0.485 116.227 115.700 0.070 0.000 2.749 163 S HA 0.066 4.536 4.470 0.000 0.000 0.246 163 S C 0.965 175.563 174.600 -0.004 0.000 1.023 163 S CA 0.108 58.339 58.200 0.052 0.000 1.012 163 S CB 0.651 63.931 63.200 0.133 0.000 0.942 163 S HN 0.366 nan 8.310 nan 0.000 0.531 164 S N 0.318 116.014 115.700 -0.006 0.000 2.577 164 S HA 0.117 4.588 4.470 0.000 0.000 0.219 164 S C 0.123 174.668 174.600 -0.091 0.000 0.962 164 S CA -0.308 57.883 58.200 -0.015 0.000 0.921 164 S CB -0.213 63.009 63.200 0.037 0.000 0.789 164 S HN 0.226 nan 8.310 nan 0.000 0.497 165 D N 3.717 124.044 120.400 -0.121 0.000 2.545 165 D HA 0.269 4.909 4.640 0.000 0.000 0.227 165 D C -0.151 175.970 176.300 -0.297 0.000 1.150 165 D CA 0.032 53.921 54.000 -0.185 0.000 1.046 165 D CB -0.767 39.940 40.800 -0.154 0.000 1.098 165 D HN 0.713 nan 8.370 nan 0.000 0.502 166 N N 0.170 118.660 118.700 -0.351 0.000 2.927 166 N HA 0.389 5.129 4.740 0.000 0.000 0.248 166 N C -2.502 172.716 175.510 -0.485 0.000 1.443 166 N CA -1.335 51.371 53.050 -0.573 0.000 0.870 166 N CB 0.746 39.015 38.487 -0.364 0.000 1.444 166 N HN -0.258 nan 8.380 nan 0.000 0.519 167 P HA -0.047 nan 4.420 nan 0.000 0.217 167 P C 0.563 177.473 177.300 -0.650 0.000 1.148 167 P CA 1.240 63.924 63.100 -0.695 0.000 0.828 167 P CB 0.258 31.379 31.700 -0.965 0.000 0.783 168 L N -3.274 117.724 121.223 -0.375 0.000 2.693 168 L HA 0.322 4.662 4.340 0.000 0.000 0.235 168 L C 1.093 178.080 176.870 0.195 0.000 1.127 168 L CA 0.212 55.005 54.840 -0.079 0.000 0.914 168 L CB -0.493 41.586 42.059 0.034 0.000 1.193 168 L HN 0.043 nan 8.230 nan 0.000 0.502 169 G N 0.620 109.461 108.800 0.068 0.000 2.356 169 G HA2 -0.349 3.611 3.960 0.000 0.000 0.296 169 G HA3 -0.349 3.611 3.960 0.000 0.000 0.296 169 G C -0.366 174.664 174.900 0.217 0.000 1.022 169 G CA 0.467 45.670 45.100 0.173 0.000 0.961 169 G HN 0.383 nan 8.290 nan 0.000 0.510 170 Y N -0.898 119.357 120.300 -0.076 0.000 2.513 170 Y HA 0.605 5.155 4.550 0.000 0.000 0.340 170 Y C -0.714 174.942 175.900 -0.406 0.000 1.055 170 Y CA -1.356 56.601 58.100 -0.239 0.000 1.020 170 Y CB 1.440 39.784 38.460 -0.193 0.000 1.301 170 Y HN 0.004 nan 8.280 nan 0.000 0.453 171 K N 5.173 124.921 120.400 -1.086 0.000 2.270 171 K HA 0.428 4.748 4.320 0.000 0.000 0.255 171 K C -1.671 174.351 176.600 -0.963 0.000 0.936 171 K CA -0.548 55.168 56.287 -0.951 0.000 0.809 171 K CB 1.633 33.144 32.500 -1.649 0.000 1.131 171 K HN 0.509 nan 8.250 nan 0.000 0.427 172 F N 0.093 119.887 119.950 -0.261 0.000 2.432 172 F HA 0.203 4.730 4.527 0.000 0.000 0.329 172 F C 1.488 177.197 175.800 -0.152 0.000 1.076 172 F CA -0.427 57.432 58.000 -0.234 0.000 1.018 172 F CB 1.715 40.605 39.000 -0.183 0.000 1.201 172 F HN 0.573 nan 8.300 nan 0.000 0.489 173 S N -0.535 115.162 115.700 -0.005 0.000 2.787 173 S HA 0.235 4.705 4.470 0.000 0.000 0.255 173 S C -0.680 174.068 174.600 0.246 0.000 1.051 173 S CA -0.495 57.764 58.200 0.099 0.000 1.124 173 S CB -0.343 62.851 63.200 -0.010 0.000 1.104 173 S HN 0.784 nan 8.310 nan 0.000 0.623 174 W N 1.027 122.404 121.300 0.128 0.000 3.163 174 W HA 0.733 5.393 4.660 0.000 0.000 0.395 174 W C -0.572 176.032 176.519 0.143 0.000 1.100 174 W CA -0.483 56.928 57.345 0.109 0.000 1.134 174 W CB 0.148 29.666 29.460 0.097 0.000 1.496 174 W HN 0.131 nan 8.180 nan 0.000 0.605 175 S N 1.185 117.138 115.700 0.421 0.000 2.887 175 S HA 0.046 4.516 4.470 0.000 0.000 0.337 175 S C 0.830 175.487 174.600 0.095 0.000 1.209 175 S CA 0.416 58.773 58.200 0.261 0.000 1.186 175 S CB -0.050 63.380 63.200 0.383 0.000 0.925 175 S HN 0.930 nan 8.310 nan 0.000 0.522 176 S N 4.026 119.653 115.700 -0.122 0.000 2.547 176 S HA -0.110 4.360 4.470 0.000 0.000 0.235 176 S C 1.658 176.287 174.600 0.048 0.000 0.980 176 S CA 0.395 58.507 58.200 -0.146 0.000 0.941 176 S CB -0.484 62.292 63.200 -0.706 0.000 0.763 176 S HN 0.856 nan 8.310 nan 0.000 0.532 177 R N 1.726 122.283 120.500 0.095 0.000 2.162 177 R HA -0.204 4.136 4.340 0.000 0.000 0.245 177 R C 2.295 178.697 176.300 0.171 0.000 1.129 177 R CA 2.231 58.407 56.100 0.126 0.000 0.940 177 R CB -1.164 29.225 30.300 0.149 0.000 0.875 177 R HN 0.525 nan 8.270 nan 0.000 0.437 178 G N -0.785 108.177 108.800 0.269 0.000 2.453 178 G HA2 -0.082 3.878 3.960 0.000 0.000 0.215 178 G HA3 -0.082 3.878 3.960 0.000 0.000 0.215 178 G C 1.455 176.530 174.900 0.291 0.000 1.147 178 G CA 0.481 45.745 45.100 0.274 0.000 0.802 178 G HN 0.242 nan 8.290 nan 0.000 0.535 179 V N 1.064 121.189 119.914 0.351 0.000 2.282 179 V HA -0.192 3.928 4.120 0.000 0.000 0.249 179 V C 2.857 179.079 176.094 0.215 0.000 1.057 179 V CA 1.602 64.080 62.300 0.297 0.000 1.032 179 V CB -0.422 31.564 31.823 0.272 0.000 0.645 179 V HN 0.334 nan 8.190 nan 0.000 0.447 180 L N -1.355 119.976 121.223 0.180 0.000 2.068 180 L HA -0.079 4.262 4.340 0.000 0.000 0.204 180 L C 2.409 179.338 176.870 0.098 0.000 1.076 180 L CA 1.084 55.995 54.840 0.119 0.000 0.753 180 L CB -0.450 41.658 42.059 0.082 0.000 0.910 180 L HN 0.270 nan 8.230 nan 0.000 0.439 181 L N 0.210 121.500 121.223 0.110 0.000 1.997 181 L HA -0.262 4.078 4.340 0.000 0.000 0.216 181 L C 2.528 179.454 176.870 0.094 0.000 1.074 181 L CA 1.513 56.410 54.840 0.094 0.000 0.763 181 L CB -0.634 41.488 42.059 0.105 0.000 0.890 181 L HN 0.275 nan 8.230 nan 0.000 0.434 182 A N -0.809 122.088 122.820 0.128 0.000 2.277 182 A HA -0.042 4.278 4.320 0.000 0.000 0.208 182 A C 1.956 179.609 177.584 0.115 0.000 1.202 182 A CA 0.845 52.962 52.037 0.134 0.000 0.762 182 A CB -0.611 18.497 19.000 0.180 0.000 0.770 182 A HN 0.463 nan 8.150 nan 0.000 0.487 183 L N -2.345 118.921 121.223 0.072 0.000 2.513 183 L HA 0.190 4.530 4.340 0.000 0.000 0.222 183 L C 2.216 179.060 176.870 -0.044 0.000 1.096 183 L CA 0.409 55.246 54.840 -0.005 0.000 0.857 183 L CB 0.029 42.080 42.059 -0.013 0.000 1.026 183 L HN 0.327 nan 8.230 nan 0.000 0.469 184 R N -0.270 120.229 120.500 -0.002 0.000 2.546 184 R HA 0.151 4.491 4.340 0.000 0.000 0.320 184 R C -0.011 176.298 176.300 0.014 0.000 1.021 184 R CA -0.264 55.832 56.100 -0.007 0.000 1.088 184 R CB 0.274 30.572 30.300 -0.004 0.000 1.278 184 R HN 0.230 nan 8.270 nan 0.000 0.557 185 N N 0.232 118.952 118.700 0.034 0.000 2.317 185 N HA 0.192 4.932 4.740 0.000 0.000 0.245 185 N C -0.354 175.186 175.510 0.049 0.000 1.294 185 N CA 0.178 53.256 53.050 0.047 0.000 0.924 185 N CB 0.716 39.245 38.487 0.069 0.000 1.186 185 N HN 0.158 nan 8.380 nan 0.000 0.495 186 A N -0.489 122.360 122.820 0.048 0.000 2.252 186 A HA 0.837 5.157 4.320 0.000 0.000 0.305 186 A C -0.716 176.915 177.584 0.078 0.000 1.097 186 A CA -0.346 51.721 52.037 0.050 0.000 0.849 186 A CB 0.480 19.494 19.000 0.024 0.000 1.142 186 A HN 0.665 nan 8.150 nan 0.000 0.499 187 A N 0.043 122.922 122.820 0.098 0.000 2.486 187 A HA 0.718 5.038 4.320 0.000 0.000 0.300 187 A C -0.501 177.149 177.584 0.110 0.000 1.048 187 A CA -0.352 51.779 52.037 0.156 0.000 0.696 187 A CB 1.334 20.492 19.000 0.264 0.000 1.278 187 A HN 1.026 nan 8.150 nan 0.000 0.405 188 S N 0.705 116.459 115.700 0.090 0.000 2.526 188 S HA 0.930 5.400 4.470 0.000 0.000 0.293 188 S C -0.883 173.736 174.600 0.032 0.000 1.092 188 S CA -0.401 57.739 58.200 -0.101 0.000 0.980 188 S CB 1.025 64.157 63.200 -0.113 0.000 1.048 188 S HN 1.307 nan 8.310 nan 0.000 0.483 189 F N -1.000 118.911 119.950 -0.066 0.000 2.858 189 F HA 0.619 5.146 4.527 0.000 0.000 0.319 189 F C -2.161 173.591 175.800 -0.078 0.000 1.166 189 F CA -1.630 56.362 58.000 -0.014 0.000 0.899 189 F CB 0.581 39.607 39.000 0.044 0.000 1.332 189 F HN 0.407 nan 8.300 nan 0.000 0.461 190 Y N 1.513 122.003 120.300 0.317 0.000 2.326 190 Y HA 0.594 5.144 4.550 0.000 0.000 0.337 190 Y C -0.075 176.013 175.900 0.313 0.000 1.023 190 Y CA -0.310 57.913 58.100 0.204 0.000 1.143 190 Y CB 1.657 40.214 38.460 0.162 0.000 1.183 190 Y HN 0.614 nan 8.280 nan 0.000 0.485 191 K N 2.625 123.231 120.400 0.342 0.000 2.468 191 K HA 0.263 4.583 4.320 0.000 0.000 0.252 191 K C -1.039 175.683 176.600 0.205 0.000 0.932 191 K CA -0.556 55.916 56.287 0.307 0.000 0.794 191 K CB 1.129 33.844 32.500 0.360 0.000 1.241 191 K HN 0.652 nan 8.250 nan 0.000 0.428 192 D N 3.047 123.554 120.400 0.179 0.000 2.811 192 D HA -0.200 4.440 4.640 0.000 0.000 0.231 192 D C 0.609 176.992 176.300 0.139 0.000 1.157 192 D CA 1.892 55.972 54.000 0.134 0.000 0.716 192 D CB -1.241 39.622 40.800 0.105 0.000 1.077 192 D HN 1.091 nan 8.370 nan 0.000 0.428 193 G N -0.683 108.230 108.800 0.188 0.000 2.155 193 G HA2 -0.370 3.590 3.960 0.000 0.000 0.257 193 G HA3 -0.370 3.590 3.960 0.000 0.000 0.257 193 G C 0.198 175.252 174.900 0.257 0.000 0.983 193 G CA 0.965 46.189 45.100 0.207 0.000 0.676 193 G HN 0.521 nan 8.290 nan 0.000 0.528 194 K N -0.489 120.036 120.400 0.210 0.000 2.375 194 K HA 0.583 4.903 4.320 0.000 0.000 0.249 194 K C 0.024 176.562 176.600 -0.104 0.000 0.942 194 K CA -1.082 55.254 56.287 0.082 0.000 0.806 194 K CB 2.893 35.408 32.500 0.026 0.000 1.227 194 K HN -0.023 nan 8.250 nan 0.000 0.430 195 V N 3.245 122.989 119.914 -0.283 0.000 2.393 195 V HA -0.003 4.117 4.120 0.000 0.000 0.257 195 V C -0.078 175.778 176.094 -0.397 0.000 1.040 195 V CA 0.359 62.345 62.300 -0.524 0.000 1.097 195 V CB -0.366 31.188 31.823 -0.449 0.000 1.101 195 V HN 0.723 nan 8.190 nan 0.000 0.479 196 T N 5.629 119.873 114.554 -0.518 0.000 2.882 196 T HA 0.371 4.721 4.350 0.000 0.000 0.287 196 T C 0.027 174.304 174.700 -0.704 0.000 0.992 196 T CA -0.353 61.414 62.100 -0.555 0.000 1.076 196 T CB 0.708 69.213 68.868 -0.605 0.000 0.961 196 T HN 0.729 nan 8.240 nan 0.000 0.490 197 N N 0.399 118.854 118.700 -0.409 0.000 2.265 197 N HA 0.699 5.439 4.740 0.000 0.000 0.300 197 N C -1.668 173.765 175.510 -0.128 0.000 1.148 197 N CA -0.857 52.028 53.050 -0.274 0.000 0.772 197 N CB 2.252 40.638 38.487 -0.168 0.000 1.434 197 N HN 0.228 nan 8.380 nan 0.000 0.481 198 V N 1.279 121.178 119.914 -0.024 0.000 2.567 198 V HA 0.479 4.600 4.120 0.000 0.000 0.298 198 V C -0.384 175.737 176.094 0.045 0.000 1.047 198 V CA -0.771 61.560 62.300 0.052 0.000 0.880 198 V CB 1.373 33.293 31.823 0.162 0.000 1.009 198 V HN 0.846 nan 8.190 nan 0.000 0.429 199 A N 3.292 126.126 122.820 0.024 0.000 2.386 199 A HA 0.617 4.937 4.320 0.000 0.000 0.248 199 A C 1.617 179.215 177.584 0.023 0.000 1.082 199 A CA 0.472 52.519 52.037 0.017 0.000 0.789 199 A CB 0.560 19.563 19.000 0.005 0.000 1.025 199 A HN 1.306 nan 8.150 nan 0.000 0.490 200 G N 1.415 110.226 108.800 0.018 0.000 2.556 200 G HA2 -0.208 3.752 3.960 0.000 0.000 0.220 200 G HA3 -0.208 3.752 3.960 0.000 0.000 0.220 200 G C -0.838 174.062 174.900 -0.001 0.000 1.156 200 G CA 1.407 46.514 45.100 0.011 0.000 0.766 200 G HN 0.637 nan 8.290 nan 0.000 0.583 201 P HA 0.058 nan 4.420 nan 0.000 0.261 201 P C 0.494 177.790 177.300 -0.007 0.000 1.277 201 P CA 1.071 64.165 63.100 -0.009 0.000 0.748 201 P CB -0.066 31.630 31.700 -0.007 0.000 1.062 202 E N -3.730 116.471 120.200 0.001 0.000 2.581 202 E HA 0.031 4.381 4.350 0.000 0.000 0.195 202 E C 1.073 177.685 176.600 0.019 0.000 0.936 202 E CA -0.181 56.225 56.400 0.011 0.000 1.387 202 E CB -0.597 29.119 29.700 0.025 0.000 1.424 202 E HN 0.018 nan 8.360 nan 0.000 0.742 203 L N 1.170 122.400 121.223 0.013 0.000 1.990 203 L HA -0.154 4.186 4.340 0.000 0.000 0.213 203 L C 1.965 178.817 176.870 -0.031 0.000 1.072 203 L CA 1.876 56.724 54.840 0.013 0.000 0.755 203 L CB -0.132 41.921 42.059 -0.010 0.000 0.889 203 L HN 0.156 nan 8.230 nan 0.000 0.432 204 M N -0.988 118.566 119.600 -0.076 0.000 2.476 204 M HA 0.023 4.503 4.480 0.000 0.000 0.262 204 M C 2.159 178.448 176.300 -0.019 0.000 1.079 204 M CA 1.216 56.465 55.300 -0.085 0.000 1.104 204 M CB -1.631 30.905 32.600 -0.106 0.000 1.409 204 M HN 0.448 nan 8.290 nan 0.000 0.467 205 A N -0.030 122.787 122.820 -0.005 0.000 2.123 205 A HA -0.026 4.294 4.320 0.000 0.000 0.214 205 A C 2.158 179.765 177.584 0.037 0.000 1.152 205 A CA 1.640 53.685 52.037 0.012 0.000 0.728 205 A CB -0.703 18.302 19.000 0.008 0.000 0.814 205 A HN 0.547 nan 8.150 nan 0.000 0.464 206 T N -3.443 111.142 114.554 0.051 0.000 3.044 206 T HA 0.438 4.788 4.350 0.000 0.000 0.250 206 T C 0.928 175.674 174.700 0.076 0.000 1.081 206 T CA 0.551 62.693 62.100 0.071 0.000 1.040 206 T CB -0.273 68.653 68.868 0.097 0.000 0.962 206 T HN 0.536 nan 8.240 nan 0.000 0.506 207 A N 2.328 125.202 122.820 0.089 0.000 2.770 207 A HA 0.400 4.720 4.320 0.000 0.000 0.292 207 A C 0.500 178.148 177.584 0.106 0.000 1.604 207 A CA -0.351 51.768 52.037 0.137 0.000 1.271 207 A CB -0.686 18.408 19.000 0.157 0.000 1.075 207 A HN 0.684 nan 8.150 nan 0.000 0.573 208 K N 2.714 123.159 120.400 0.076 0.000 2.185 208 K HA 0.595 4.915 4.320 0.000 0.000 0.240 208 K C -2.940 173.718 176.600 0.097 0.000 0.983 208 K CA -2.171 54.164 56.287 0.080 0.000 0.873 208 K CB 1.080 33.620 32.500 0.067 0.000 1.118 208 K HN 0.179 nan 8.250 nan 0.000 0.441 209 P HA -0.106 nan 4.420 nan 0.000 0.264 209 P C -1.701 175.704 177.300 0.174 0.000 1.183 209 P CA 0.428 63.613 63.100 0.142 0.000 0.763 209 P CB 0.044 31.817 31.700 0.121 0.000 0.807 210 Y N 4.555 124.873 120.300 0.031 0.000 2.349 210 Y HA 0.433 4.983 4.550 0.000 0.000 0.324 210 Y C -0.985 174.964 175.900 0.082 0.000 1.005 210 Y CA -1.386 56.696 58.100 -0.031 0.000 1.240 210 Y CB 0.385 38.683 38.460 -0.269 0.000 1.117 210 Y HN 0.203 nan 8.280 nan 0.000 0.463 211 F N 7.186 126.903 119.950 -0.389 0.000 2.495 211 F HA 0.352 4.879 4.527 0.000 0.000 0.365 211 F C -0.027 175.569 175.800 -0.340 0.000 1.090 211 F CA 0.546 58.403 58.000 -0.239 0.000 1.235 211 F CB 0.520 39.415 39.000 -0.174 0.000 1.119 211 F HN 0.597 nan 8.300 nan 0.000 0.562 212 I N 3.403 123.486 120.570 -0.812 0.000 3.685 212 I HA 0.079 4.249 4.170 0.000 0.000 0.258 212 I C -1.126 174.461 176.117 -0.883 0.000 1.135 212 I CA -0.357 60.534 61.300 -0.681 0.000 1.436 212 I CB 0.396 38.089 38.000 -0.512 0.000 1.670 212 I HN 0.271 nan 8.210 nan 0.000 0.424 213 Y N 0.740 120.732 120.300 -0.514 0.000 2.499 213 Y HA 0.377 4.927 4.550 0.000 0.000 0.347 213 Y C -1.956 173.673 175.900 -0.451 0.000 0.987 213 Y CA -2.889 55.011 58.100 -0.333 0.000 1.044 213 Y CB 0.185 38.685 38.460 0.067 0.000 1.245 213 Y HN -0.161 nan 8.280 nan 0.000 0.461 214 P HA -0.131 nan 4.420 nan 0.000 0.216 214 P C 1.518 178.804 177.300 -0.023 0.000 1.153 214 P CA 2.366 65.541 63.100 0.125 0.000 0.858 214 P CB 0.225 32.031 31.700 0.176 0.000 0.789 215 G N -1.897 106.823 108.800 -0.134 0.000 2.448 215 G HA2 -0.145 3.815 3.960 0.000 0.000 0.219 215 G HA3 -0.145 3.815 3.960 0.000 0.000 0.219 215 G C 0.231 174.897 174.900 -0.390 0.000 1.127 215 G CA 0.346 45.262 45.100 -0.307 0.000 0.766 215 G HN 0.160 nan 8.290 nan 0.000 0.552 216 F N 0.108 119.937 119.950 -0.201 0.000 2.399 216 F HA 0.640 5.167 4.527 0.000 0.000 0.328 216 F C 0.472 175.987 175.800 -0.474 0.000 1.084 216 F CA -1.331 56.383 58.000 -0.477 0.000 1.053 216 F CB 1.947 40.427 39.000 -0.866 0.000 1.209 216 F HN 0.005 nan 8.300 nan 0.000 0.502 217 A N 3.588 126.227 122.820 -0.300 0.000 2.786 217 A HA 0.633 4.953 4.320 0.000 0.000 0.346 217 A C -1.228 176.331 177.584 -0.042 0.000 1.265 217 A CA -0.339 51.614 52.037 -0.139 0.000 0.858 217 A CB -0.810 18.125 19.000 -0.110 0.000 1.118 217 A HN 0.488 nan 8.150 nan 0.000 0.482 218 F N 0.881 120.923 119.950 0.153 0.000 2.399 218 F HA 0.611 5.138 4.527 0.000 0.000 0.328 218 F C 0.580 176.429 175.800 0.082 0.000 1.084 218 F CA -0.686 57.383 58.000 0.115 0.000 1.053 218 F CB 1.969 40.975 39.000 0.009 0.000 1.209 218 F HN 0.387 nan 8.300 nan 0.000 0.502 219 V N -0.590 119.486 119.914 0.270 0.000 3.001 219 V HA 1.008 5.128 4.120 0.000 0.000 0.314 219 V C -0.988 175.087 176.094 -0.031 0.000 1.099 219 V CA -1.176 61.212 62.300 0.146 0.000 0.989 219 V CB 1.337 33.269 31.823 0.182 0.000 1.040 219 V HN 1.055 nan 8.190 nan 0.000 0.434 220 A N 2.932 125.661 122.820 -0.151 0.000 2.422 220 A HA 0.970 5.290 4.320 0.000 0.000 0.302 220 A C -1.279 176.167 177.584 -0.230 0.000 1.041 220 A CA -0.639 51.104 52.037 -0.489 0.000 0.708 220 A CB 1.690 19.880 19.000 -1.350 0.000 1.257 220 A HN 1.995 nan 8.150 nan 0.000 0.414 221 Y N 0.033 120.215 120.300 -0.197 0.000 2.524 221 Y HA 0.813 5.363 4.550 0.000 0.000 0.347 221 Y C -3.133 172.760 175.900 -0.011 0.000 1.005 221 Y CA -3.362 54.691 58.100 -0.078 0.000 1.025 221 Y CB 0.988 39.440 38.460 -0.012 0.000 1.275 221 Y HN 0.431 nan 8.280 nan 0.000 0.460 222 P HA 0.129 nan 4.420 nan 0.000 0.272 222 P C -0.508 176.860 177.300 0.113 0.000 1.223 222 P CA -0.122 62.994 63.100 0.026 0.000 0.784 222 P CB 0.799 32.465 31.700 -0.057 0.000 0.923 223 N N 1.247 119.972 118.700 0.041 0.000 2.322 223 N HA 0.140 4.880 4.740 0.000 0.000 0.270 223 N C 1.619 177.190 175.510 0.102 0.000 1.286 223 N CA -0.288 52.799 53.050 0.062 0.000 0.948 223 N CB 0.242 38.726 38.487 -0.005 0.000 1.164 223 N HN 0.300 nan 8.380 nan 0.000 0.551 224 R N -0.080 120.463 120.500 0.072 0.000 2.122 224 R HA -0.169 4.171 4.340 0.000 0.000 0.236 224 R C -0.088 176.251 176.300 0.066 0.000 1.129 224 R CA 1.686 57.822 56.100 0.060 0.000 0.925 224 R CB -0.217 30.092 30.300 0.015 0.000 0.850 224 R HN 0.588 nan 8.270 nan 0.000 0.431 225 D N -2.139 118.292 120.400 0.052 0.000 2.891 225 D HA 0.188 4.828 4.640 0.000 0.000 0.224 225 D C -0.731 175.645 176.300 0.126 0.000 1.321 225 D CA -0.230 53.814 54.000 0.073 0.000 0.929 225 D CB 1.833 42.650 40.800 0.027 0.000 1.551 225 D HN -0.113 nan 8.370 nan 0.000 0.574 226 S N 1.002 116.813 115.700 0.184 0.000 2.511 226 S HA -0.010 4.460 4.470 0.000 0.000 0.214 226 S C 1.940 176.759 174.600 0.365 0.000 0.997 226 S CA 0.598 58.958 58.200 0.267 0.000 0.908 226 S CB 0.230 63.549 63.200 0.198 0.000 0.803 226 S HN 0.752 nan 8.310 nan 0.000 0.504 227 T N 1.495 116.201 114.554 0.254 0.000 2.737 227 T HA -0.085 4.265 4.350 0.000 0.000 0.269 227 T C -0.908 173.975 174.700 0.305 0.000 1.040 227 T CA 1.349 63.641 62.100 0.320 0.000 1.142 227 T CB -1.983 66.881 68.868 -0.007 0.000 0.861 227 T HN 0.255 nan 8.240 nan 0.000 0.456 228 P HA -0.048 nan 4.420 nan 0.000 0.219 228 P C 0.641 177.806 177.300 -0.225 0.000 1.146 228 P CA 0.855 63.911 63.100 -0.072 0.000 0.808 228 P CB -0.355 31.232 31.700 -0.188 0.000 0.779 229 Y N -0.138 120.109 120.300 -0.090 0.000 2.574 229 Y HA -0.088 4.462 4.550 0.000 0.000 0.294 229 Y C 2.331 178.129 175.900 -0.170 0.000 1.142 229 Y CA 0.894 58.831 58.100 -0.272 0.000 1.314 229 Y CB -0.699 37.488 38.460 -0.454 0.000 0.991 229 Y HN -0.027 nan 8.280 nan 0.000 0.555 230 K N 0.534 120.935 120.400 0.001 0.000 2.148 230 K HA -0.204 4.116 4.320 0.000 0.000 0.204 230 K C 1.305 177.869 176.600 -0.059 0.000 1.050 230 K CA 1.831 58.065 56.287 -0.089 0.000 0.942 230 K CB 0.165 32.497 32.500 -0.280 0.000 0.724 230 K HN 0.193 nan 8.250 nan 0.000 0.446 231 E N 0.001 120.159 120.200 -0.071 0.000 2.099 231 E HA 0.062 4.412 4.350 0.000 0.000 0.191 231 E C 1.957 178.508 176.600 -0.081 0.000 0.962 231 E CA 0.566 56.926 56.400 -0.066 0.000 0.826 231 E CB 0.013 29.672 29.700 -0.068 0.000 0.788 231 E HN 0.149 nan 8.360 nan 0.000 0.461 232 R N -0.438 119.950 120.500 -0.187 0.000 2.105 232 R HA -0.129 4.212 4.340 0.000 0.000 0.239 232 R C 0.967 177.286 176.300 0.032 0.000 1.135 232 R CA 1.153 57.125 56.100 -0.212 0.000 0.967 232 R CB -0.048 29.907 30.300 -0.574 0.000 0.861 232 R HN 0.235 nan 8.270 nan 0.000 0.442 233 Y N 0.503 120.748 120.300 -0.092 0.000 2.457 233 Y HA 0.148 4.698 4.550 0.000 0.000 0.263 233 Y C 0.162 176.020 175.900 -0.070 0.000 1.164 233 Y CA -0.314 57.729 58.100 -0.095 0.000 1.274 233 Y CB -0.101 38.256 38.460 -0.171 0.000 1.097 233 Y HN 0.097 nan 8.280 nan 0.000 0.523 234 Q N 0.760 120.621 119.800 0.102 0.000 2.453 234 Q HA -0.201 4.139 4.340 0.000 0.000 0.330 234 Q C -0.273 175.812 176.000 0.142 0.000 1.417 234 Q CA 0.784 56.635 55.803 0.080 0.000 0.902 234 Q CB -2.167 26.616 28.738 0.075 0.000 1.154 234 Q HN 0.624 nan 8.270 nan 0.000 0.395 235 I N -4.366 116.263 120.570 0.099 0.000 2.833 235 I HA 0.306 4.476 4.170 0.000 0.000 0.286 235 I C -2.264 173.869 176.117 0.027 0.000 1.287 235 I CA -2.676 58.698 61.300 0.124 0.000 1.046 235 I CB 0.954 39.019 38.000 0.109 0.000 1.612 235 I HN -0.158 nan 8.210 nan 0.000 0.585 236 P HA -0.183 nan 4.420 nan 0.000 0.218 236 P C 1.447 178.726 177.300 -0.036 0.000 1.149 236 P CA 1.263 64.337 63.100 -0.044 0.000 0.817 236 P CB 0.157 31.836 31.700 -0.036 0.000 0.785 237 E N 0.154 120.358 120.200 0.007 0.000 2.427 237 E HA 0.000 4.350 4.350 0.000 0.000 0.196 237 E C 0.509 177.134 176.600 0.043 0.000 1.028 237 E CA 0.163 56.578 56.400 0.026 0.000 0.864 237 E CB -0.675 29.051 29.700 0.044 0.000 0.813 237 E HN 0.042 nan 8.360 nan 0.000 0.514 238 A N 1.767 124.610 122.820 0.038 0.000 2.409 238 A HA 0.122 4.442 4.320 0.000 0.000 0.267 238 A C 0.391 177.992 177.584 0.029 0.000 1.127 238 A CA -0.306 51.769 52.037 0.063 0.000 0.795 238 A CB 0.379 19.440 19.000 0.101 0.000 1.061 238 A HN 0.046 nan 8.150 nan 0.000 0.502 239 D N 1.117 121.570 120.400 0.088 0.000 2.271 239 D HA -0.006 4.634 4.640 0.000 0.000 0.206 239 D C -0.316 176.100 176.300 0.193 0.000 0.967 239 D CA 0.901 54.973 54.000 0.121 0.000 0.867 239 D CB 0.234 41.104 40.800 0.117 0.000 0.960 239 D HN 0.552 nan 8.370 nan 0.000 0.509 240 N N 0.721 119.534 118.700 0.189 0.000 2.346 240 N HA 0.424 5.164 4.740 0.000 0.000 0.289 240 N C -0.667 174.988 175.510 0.242 0.000 1.027 240 N CA -0.275 52.916 53.050 0.235 0.000 0.864 240 N CB 2.763 41.355 38.487 0.174 0.000 1.370 240 N HN -0.049 nan 8.380 nan 0.000 0.481 241 I N 1.799 122.560 120.570 0.319 0.000 2.529 241 I HA 0.344 4.514 4.170 0.000 0.000 0.284 241 I C -1.030 175.241 176.117 0.256 0.000 1.088 241 I CA -0.741 60.756 61.300 0.328 0.000 1.062 241 I CB 2.043 40.264 38.000 0.368 0.000 1.218 241 I HN 0.017 nan 8.210 nan 0.000 0.442 242 V N 5.901 125.830 119.914 0.024 0.000 2.808 242 V HA 0.549 4.669 4.120 0.000 0.000 0.308 242 V C -0.463 175.392 176.094 -0.397 0.000 1.099 242 V CA -0.715 61.482 62.300 -0.172 0.000 0.920 242 V CB 2.673 34.285 31.823 -0.351 0.000 1.014 242 V HN 0.627 nan 8.190 nan 0.000 0.425 243 R N 2.006 122.306 120.500 -0.334 0.000 2.439 243 R HA 0.774 5.114 4.340 0.000 0.000 0.310 243 R C 0.035 176.107 176.300 -0.381 0.000 0.955 243 R CA -0.363 55.491 56.100 -0.409 0.000 0.853 243 R CB 2.288 32.400 30.300 -0.312 0.000 1.171 243 R HN 0.972 nan 8.270 nan 0.000 0.449 244 G N 0.619 109.114 108.800 -0.508 0.000 3.021 244 G HA2 0.493 4.453 3.960 0.000 0.000 0.290 244 G HA3 0.493 4.453 3.960 0.000 0.000 0.290 244 G C -1.083 173.696 174.900 -0.201 0.000 1.291 244 G CA -0.298 44.667 45.100 -0.225 0.000 0.834 244 G HN 0.340 nan 8.290 nan 0.000 0.564 245 T N 0.300 114.617 114.554 -0.395 0.000 2.887 245 T HA 0.641 4.991 4.350 0.000 0.000 0.288 245 T C -0.542 173.771 174.700 -0.645 0.000 1.021 245 T CA -0.248 61.512 62.100 -0.566 0.000 1.000 245 T CB 1.575 69.971 68.868 -0.787 0.000 1.034 245 T HN 0.337 nan 8.240 nan 0.000 0.467 246 L N 2.764 123.691 121.223 -0.494 0.000 2.329 246 L HA 0.706 5.046 4.340 0.000 0.000 0.279 246 L C 0.242 176.891 176.870 -0.369 0.000 1.014 246 L CA -0.980 53.587 54.840 -0.456 0.000 0.814 246 L CB 1.197 42.903 42.059 -0.590 0.000 1.257 246 L HN 0.357 nan 8.230 nan 0.000 0.424 247 R N 1.037 121.392 120.500 -0.242 0.000 2.869 247 R HA 0.508 4.848 4.340 0.000 0.000 0.263 247 R C -1.375 174.923 176.300 -0.002 0.000 1.066 247 R CA -1.015 54.898 56.100 -0.311 0.000 0.960 247 R CB 1.577 31.549 30.300 -0.548 0.000 1.221 247 R HN 0.217 nan 8.270 nan 0.000 0.474 248 Y N 1.243 121.577 120.300 0.057 0.000 2.374 248 Y HA 0.131 4.681 4.550 0.000 0.000 0.322 248 Y C 1.031 177.002 175.900 0.118 0.000 1.275 248 Y CA -0.852 57.297 58.100 0.081 0.000 1.307 248 Y CB 0.560 39.040 38.460 0.033 0.000 1.282 248 Y HN 0.386 nan 8.280 nan 0.000 0.509 249 Q N 0.385 120.342 119.800 0.262 0.000 2.333 249 Q HA 0.271 4.611 4.340 0.000 0.000 0.299 249 Q C 0.833 176.942 176.000 0.181 0.000 1.067 249 Q CA 0.807 56.716 55.803 0.177 0.000 0.943 249 Q CB 0.086 28.878 28.738 0.091 0.000 1.233 249 Q HN 0.969 nan 8.270 nan 0.000 0.401 250 G N 2.056 110.961 108.800 0.175 0.000 2.253 250 G HA2 -0.387 3.573 3.960 0.000 0.000 0.251 250 G HA3 -0.387 3.573 3.960 0.000 0.000 0.251 250 G C 0.176 175.200 174.900 0.206 0.000 0.998 250 G CA 0.293 45.490 45.100 0.162 0.000 0.621 250 G HN 0.739 nan 8.290 nan 0.000 0.524 251 F N 2.641 122.651 119.950 0.100 0.000 2.051 251 F HA 0.079 4.606 4.527 0.000 0.000 0.296 251 F C 0.481 176.333 175.800 0.087 0.000 1.122 251 F CA 2.644 60.696 58.000 0.086 0.000 1.201 251 F CB -0.776 38.273 39.000 0.082 0.000 0.978 251 F HN 0.250 nan 8.300 nan 0.000 0.472 252 P HA -0.201 nan 4.420 nan 0.000 0.215 252 P C 1.259 178.548 177.300 -0.018 0.000 1.157 252 P CA 2.097 65.231 63.100 0.056 0.000 0.868 252 P CB -0.099 31.671 31.700 0.117 0.000 0.788 253 Q N -1.965 117.862 119.800 0.045 0.000 2.124 253 Q HA -0.139 4.201 4.340 0.000 0.000 0.202 253 Q C 1.940 177.947 176.000 0.012 0.000 0.977 253 Q CA 1.299 57.117 55.803 0.025 0.000 0.850 253 Q CB -1.009 27.778 28.738 0.082 0.000 0.901 253 Q HN 0.244 nan 8.270 nan 0.000 0.429 254 F N 0.135 120.021 119.950 -0.107 0.000 2.163 254 F HA -0.108 4.419 4.527 0.000 0.000 0.297 254 F C 1.616 177.302 175.800 -0.191 0.000 1.094 254 F CA 0.748 58.674 58.000 -0.124 0.000 1.290 254 F CB 0.108 39.027 39.000 -0.134 0.000 1.017 254 F HN 0.006 nan 8.300 nan 0.000 0.483 255 I N 0.665 121.164 120.570 -0.119 0.000 2.226 255 I HA -0.289 3.881 4.170 0.000 0.000 0.245 255 I C 2.376 178.382 176.117 -0.184 0.000 1.100 255 I CA 1.418 62.588 61.300 -0.217 0.000 1.374 255 I CB -1.329 36.454 38.000 -0.363 0.000 1.057 255 I HN 0.195 nan 8.210 nan 0.000 0.413 256 K N 0.989 121.289 120.400 -0.167 0.000 2.063 256 K HA -0.149 4.171 4.320 0.000 0.000 0.208 256 K C 2.128 178.617 176.600 -0.184 0.000 1.048 256 K CA 1.312 57.508 56.287 -0.151 0.000 0.928 256 K CB 0.104 32.523 32.500 -0.135 0.000 0.713 256 K HN 0.100 nan 8.250 nan 0.000 0.442 257 V N 1.732 121.495 119.914 -0.252 0.000 2.427 257 V HA -0.239 3.881 4.120 0.000 0.000 0.248 257 V C 2.297 178.267 176.094 -0.206 0.000 1.051 257 V CA 1.463 63.594 62.300 -0.281 0.000 1.048 257 V CB -0.331 31.285 31.823 -0.344 0.000 0.666 257 V HN 0.329 nan 8.190 nan 0.000 0.456 258 L N -0.552 120.522 121.223 -0.249 0.000 2.012 258 L HA -0.173 4.167 4.340 0.000 0.000 0.210 258 L C 2.498 179.378 176.870 0.016 0.000 1.073 258 L CA 1.287 56.058 54.840 -0.115 0.000 0.748 258 L CB -0.698 41.274 42.059 -0.145 0.000 0.891 258 L HN 0.205 nan 8.230 nan 0.000 0.431 259 V N -0.065 119.826 119.914 -0.039 0.000 2.233 259 V HA -0.326 3.794 4.120 0.000 0.000 0.247 259 V C 2.061 178.147 176.094 -0.013 0.000 1.050 259 V CA 2.159 64.449 62.300 -0.017 0.000 1.010 259 V CB -0.594 31.201 31.823 -0.046 0.000 0.637 259 V HN 0.426 nan 8.190 nan 0.000 0.444 260 D N 0.242 120.614 120.400 -0.047 0.000 2.228 260 D HA -0.139 4.501 4.640 0.000 0.000 0.203 260 D C 1.678 177.972 176.300 -0.010 0.000 0.988 260 D CA 1.626 55.598 54.000 -0.047 0.000 0.864 260 D CB -0.231 40.510 40.800 -0.098 0.000 0.928 260 D HN 0.710 nan 8.370 nan 0.000 0.469 261 I N -4.884 115.704 120.570 0.030 0.000 3.928 261 I HA 0.371 4.541 4.170 0.000 0.000 0.335 261 I C 1.092 177.247 176.117 0.065 0.000 1.325 261 I CA 0.263 61.609 61.300 0.076 0.000 1.107 261 I CB 0.159 38.254 38.000 0.158 0.000 1.014 261 I HN -0.016 nan 8.210 nan 0.000 0.400 262 G N 1.335 110.161 108.800 0.044 0.000 2.132 262 G HA2 -0.304 3.656 3.960 0.000 0.000 0.228 262 G HA3 -0.304 3.656 3.960 0.000 0.000 0.228 262 G C 0.202 175.071 174.900 -0.051 0.000 1.000 262 G CA 0.204 45.300 45.100 -0.008 0.000 0.693 262 G HN 0.439 nan 8.290 nan 0.000 0.515 263 F N -0.695 119.268 119.950 0.022 0.000 2.664 263 F HA 0.398 4.925 4.527 0.000 0.000 0.296 263 F C 2.178 177.996 175.800 0.030 0.000 1.125 263 F CA 0.548 58.573 58.000 0.041 0.000 1.444 263 F CB 0.285 39.296 39.000 0.017 0.000 1.114 263 F HN 0.224 nan 8.300 nan 0.000 0.576 264 L N -0.957 120.358 121.223 0.153 0.000 2.592 264 L HA 0.151 4.491 4.340 0.000 0.000 0.227 264 L C 0.996 177.900 176.870 0.056 0.000 1.127 264 L CA 0.260 55.158 54.840 0.097 0.000 0.884 264 L CB -0.554 41.540 42.059 0.058 0.000 1.065 264 L HN -0.126 nan 8.230 nan 0.000 0.457 265 S N 0.168 115.889 115.700 0.034 0.000 2.528 265 S HA 0.051 4.521 4.470 0.000 0.000 0.277 265 S C 0.928 175.531 174.600 0.005 0.000 1.297 265 S CA -0.415 57.790 58.200 0.009 0.000 1.052 265 S CB 0.362 63.554 63.200 -0.013 0.000 0.917 265 S HN 0.477 nan 8.310 nan 0.000 0.492 266 D N 2.682 123.083 120.400 0.003 0.000 2.395 266 D HA 0.025 4.665 4.640 0.000 0.000 0.213 266 D C 0.277 176.562 176.300 -0.025 0.000 1.110 266 D CA -0.239 53.760 54.000 -0.003 0.000 0.835 266 D CB -0.148 40.660 40.800 0.012 0.000 0.965 266 D HN 0.705 nan 8.370 nan 0.000 0.505 267 E N 2.016 122.196 120.200 -0.033 0.000 2.406 267 E HA -0.044 4.306 4.350 0.000 0.000 0.258 267 E C -0.174 176.375 176.600 -0.085 0.000 1.043 267 E CA -0.279 56.092 56.400 -0.048 0.000 0.929 267 E CB 0.474 30.150 29.700 -0.040 0.000 0.969 267 E HN 0.004 nan 8.360 nan 0.000 0.462 268 E N 3.893 124.040 120.200 -0.089 0.000 2.529 268 E HA -0.069 4.281 4.350 0.000 0.000 0.259 268 E C -0.338 176.143 176.600 -0.199 0.000 0.966 268 E CA 0.617 56.938 56.400 -0.131 0.000 0.937 268 E CB 0.541 30.182 29.700 -0.099 0.000 0.923 268 E HN 0.492 nan 8.360 nan 0.000 0.468 269 Q N 2.831 122.432 119.800 -0.332 0.000 2.365 269 Q HA 0.264 4.604 4.340 0.000 0.000 0.269 269 Q C -1.813 173.851 176.000 -0.559 0.000 1.061 269 Q CA -1.985 53.472 55.803 -0.576 0.000 0.816 269 Q CB 1.545 29.605 28.738 -1.129 0.000 1.325 269 Q HN 0.120 nan 8.270 nan 0.000 0.446 270 P HA -0.140 nan 4.420 nan 0.000 0.215 270 P C 1.046 178.238 177.300 -0.181 0.000 1.153 270 P CA 1.352 64.330 63.100 -0.204 0.000 0.853 270 P CB -0.038 31.630 31.700 -0.053 0.000 0.788 271 F N -1.921 118.000 119.950 -0.048 0.000 2.502 271 F HA 0.097 4.624 4.527 0.000 0.000 0.298 271 F C 1.352 177.105 175.800 -0.078 0.000 1.111 271 F CA 0.566 58.532 58.000 -0.057 0.000 1.445 271 F CB -1.623 37.345 39.000 -0.054 0.000 1.081 271 F HN -0.225 nan 8.300 nan 0.000 0.558 272 L N 2.068 123.072 121.223 -0.366 0.000 2.672 272 L HA 0.143 4.483 4.340 0.000 0.000 0.236 272 L C 0.629 177.409 176.870 -0.149 0.000 1.186 272 L CA 0.189 54.906 54.840 -0.204 0.000 0.977 272 L CB -0.593 41.284 42.059 -0.303 0.000 1.203 272 L HN 0.305 nan 8.230 nan 0.000 0.448 273 K N -0.558 119.773 120.400 -0.114 0.000 3.239 273 K HA 0.478 4.798 4.320 0.000 0.000 0.204 273 K C -0.567 175.998 176.600 -0.058 0.000 1.126 273 K CA -0.360 55.875 56.287 -0.085 0.000 0.948 273 K CB 0.927 33.376 32.500 -0.085 0.000 0.818 273 K HN -0.119 nan 8.250 nan 0.000 0.480 274 E N 0.694 120.861 120.200 -0.055 0.000 2.388 274 E HA 0.283 4.633 4.350 0.000 0.000 0.289 274 E C -1.411 175.153 176.600 -0.060 0.000 0.944 274 E CA -0.297 56.078 56.400 -0.042 0.000 0.792 274 E CB 1.780 31.469 29.700 -0.018 0.000 1.239 274 E HN 0.311 nan 8.360 nan 0.000 0.412 275 A N 5.723 128.507 122.820 -0.060 0.000 3.179 275 A HA 0.211 4.531 4.320 0.000 0.000 0.268 275 A C 0.662 178.201 177.584 -0.075 0.000 2.022 275 A CA 0.166 52.157 52.037 -0.078 0.000 1.504 275 A CB -1.692 17.276 19.000 -0.055 0.000 0.897 275 A HN 0.479 nan 8.150 nan 0.000 0.600 276 I N -2.325 118.190 120.570 -0.091 0.000 2.834 276 I HA 0.551 4.721 4.170 0.000 0.000 0.305 276 I C -2.703 173.356 176.117 -0.096 0.000 1.008 276 I CA -2.914 58.345 61.300 -0.068 0.000 1.273 276 I CB 0.917 38.894 38.000 -0.038 0.000 1.432 276 I HN 0.025 nan 8.210 nan 0.000 0.557 277 P HA 0.028 nan 4.420 nan 0.000 0.268 277 P C -0.287 177.043 177.300 0.050 0.000 1.204 277 P CA 0.199 63.309 63.100 0.016 0.000 0.768 277 P CB 0.381 32.111 31.700 0.050 0.000 0.842 278 W N 3.455 124.790 121.300 0.058 0.000 2.304 278 W HA -0.253 4.407 4.660 0.000 0.000 0.315 278 W C 2.491 179.079 176.519 0.114 0.000 1.233 278 W CA 1.477 58.874 57.345 0.087 0.000 1.261 278 W CB -0.281 29.218 29.460 0.065 0.000 1.150 278 W HN 0.403 nan 8.180 nan 0.000 0.494 279 K N 0.644 121.271 120.400 0.379 0.000 2.077 279 K HA -0.302 4.018 4.320 0.000 0.000 0.213 279 K C 1.656 178.364 176.600 0.180 0.000 1.051 279 K CA 2.312 58.760 56.287 0.270 0.000 0.929 279 K CB -0.375 32.232 32.500 0.178 0.000 0.715 279 K HN 0.238 nan 8.250 nan 0.000 0.451 280 E N -0.460 119.804 120.200 0.107 0.000 2.112 280 E HA -0.116 4.234 4.350 0.000 0.000 0.190 280 E C 2.051 178.630 176.600 -0.035 0.000 0.979 280 E CA 0.748 57.156 56.400 0.012 0.000 0.814 280 E CB -0.056 29.631 29.700 -0.022 0.000 0.762 280 E HN 0.469 nan 8.360 nan 0.000 0.460 281 A N 1.212 124.053 122.820 0.034 0.000 1.902 281 A HA -0.155 4.165 4.320 0.000 0.000 0.217 281 A C 2.393 180.049 177.584 0.120 0.000 1.181 281 A CA 1.788 53.846 52.037 0.034 0.000 0.623 281 A CB -0.851 18.134 19.000 -0.025 0.000 0.818 281 A HN 0.144 nan 8.150 nan 0.000 0.443 282 T N -0.413 114.345 114.554 0.339 0.000 2.746 282 T HA -0.190 4.160 4.350 0.000 0.000 0.267 282 T C 2.077 176.869 174.700 0.153 0.000 1.039 282 T CA 1.496 63.829 62.100 0.389 0.000 1.142 282 T CB -0.278 68.945 68.868 0.592 0.000 0.866 282 T HN 0.608 nan 8.240 nan 0.000 0.444 283 Q N 0.615 120.464 119.800 0.081 0.000 2.077 283 Q HA -0.220 4.120 4.340 0.000 0.000 0.206 283 Q C 2.100 178.031 176.000 -0.115 0.000 0.989 283 Q CA 1.390 57.184 55.803 -0.014 0.000 0.853 283 Q CB 0.015 28.728 28.738 -0.043 0.000 0.907 283 Q HN 0.281 nan 8.270 nan 0.000 0.418 284 K N 0.392 120.627 120.400 -0.275 0.000 2.025 284 K HA -0.080 4.240 4.320 0.000 0.000 0.207 284 K C 2.160 178.623 176.600 -0.229 0.000 1.049 284 K CA 0.991 56.981 56.287 -0.494 0.000 0.933 284 K CB -0.479 31.122 32.500 -1.499 0.000 0.714 284 K HN 0.352 nan 8.250 nan 0.000 0.438 285 I N 0.851 121.346 120.570 -0.124 0.000 2.226 285 I HA -0.232 3.938 4.170 0.000 0.000 0.245 285 I C 2.160 178.217 176.117 -0.100 0.000 1.100 285 I CA 0.991 62.241 61.300 -0.084 0.000 1.374 285 I CB -0.173 37.611 38.000 -0.361 0.000 1.057 285 I HN -0.159 nan 8.210 nan 0.000 0.413 286 V N 0.057 119.934 119.914 -0.061 0.000 3.041 286 V HA -0.102 4.018 4.120 0.000 0.000 0.260 286 V C 0.828 176.920 176.094 -0.003 0.000 1.105 286 V CA 0.703 63.008 62.300 0.009 0.000 1.125 286 V CB -0.771 31.110 31.823 0.098 0.000 0.730 286 V HN 0.484 nan 8.190 nan 0.000 0.479 287 K N -0.613 119.768 120.400 -0.031 0.000 3.181 287 K HA -0.163 4.157 4.320 0.000 0.000 0.269 287 K C 0.205 176.790 176.600 -0.026 0.000 1.097 287 K CA 0.304 56.571 56.287 -0.034 0.000 0.783 287 K CB -1.719 30.772 32.500 -0.016 0.000 1.267 287 K HN 0.538 nan 8.250 nan 0.000 0.484 288 A N 0.045 122.847 122.820 -0.030 0.000 2.242 288 A HA 0.543 4.863 4.320 0.000 0.000 0.304 288 A C 1.101 178.663 177.584 -0.037 0.000 1.100 288 A CA -0.190 51.831 52.037 -0.026 0.000 0.860 288 A CB 0.766 19.752 19.000 -0.023 0.000 1.168 288 A HN 0.217 nan 8.150 nan 0.000 0.503 289 S N -0.771 114.910 115.700 -0.032 0.000 2.535 289 S HA 0.257 4.727 4.470 0.000 0.000 0.214 289 S C 0.599 175.178 174.600 -0.034 0.000 0.980 289 S CA 0.643 58.824 58.200 -0.033 0.000 0.907 289 S CB -0.090 63.094 63.200 -0.026 0.000 0.790 289 S HN 0.901 nan 8.310 nan 0.000 0.510 290 S N -0.175 115.504 115.700 -0.036 0.000 2.579 290 S HA 0.664 5.134 4.470 0.000 0.000 0.272 290 S C -0.307 174.274 174.600 -0.032 0.000 1.141 290 S CA -0.278 57.902 58.200 -0.033 0.000 0.843 290 S CB 1.438 64.620 63.200 -0.031 0.000 1.122 290 S HN 0.092 nan 8.310 nan 0.000 0.468 291 A N 1.828 124.634 122.820 -0.023 0.000 2.302 291 A HA 0.457 4.777 4.320 0.000 0.000 0.219 291 A C 0.896 178.475 177.584 -0.009 0.000 1.243 291 A CA 0.026 52.060 52.037 -0.006 0.000 0.856 291 A CB -0.619 18.384 19.000 0.006 0.000 0.893 291 A HN 0.749 nan 8.150 nan 0.000 0.491 292 S N -0.300 115.381 115.700 -0.032 0.000 2.564 292 S HA 0.092 4.562 4.470 0.000 0.000 0.278 292 S C 1.195 175.736 174.600 -0.099 0.000 1.333 292 S CA 0.066 58.238 58.200 -0.047 0.000 1.048 292 S CB 0.837 64.009 63.200 -0.046 0.000 0.900 292 S HN 0.622 nan 8.310 nan 0.000 0.505 293 E N 2.446 122.574 120.200 -0.120 0.000 2.077 293 E HA -0.260 4.090 4.350 0.000 0.000 0.193 293 E C 1.861 178.297 176.600 -0.274 0.000 0.989 293 E CA 1.710 57.951 56.400 -0.264 0.000 0.800 293 E CB -0.147 29.444 29.700 -0.182 0.000 0.746 293 E HN 0.866 nan 8.360 nan 0.000 0.452 294 Q N 0.920 120.627 119.800 -0.155 0.000 2.119 294 Q HA -0.196 4.144 4.340 0.000 0.000 0.201 294 Q C 1.853 177.782 176.000 -0.118 0.000 0.972 294 Q CA 2.082 57.810 55.803 -0.125 0.000 0.847 294 Q CB -0.457 28.235 28.738 -0.076 0.000 0.903 294 Q HN 0.284 nan 8.270 nan 0.000 0.433 295 D N 0.156 120.494 120.400 -0.103 0.000 2.149 295 D HA -0.089 4.551 4.640 0.000 0.000 0.201 295 D C 1.905 178.150 176.300 -0.092 0.000 0.972 295 D CA 1.110 55.063 54.000 -0.078 0.000 0.835 295 D CB 0.101 40.866 40.800 -0.057 0.000 0.966 295 D HN 0.405 nan 8.370 nan 0.000 0.476 296 I N 0.423 120.907 120.570 -0.144 0.000 2.202 296 I HA -0.238 3.932 4.170 0.000 0.000 0.242 296 I C 2.615 178.634 176.117 -0.164 0.000 1.091 296 I CA 0.508 61.718 61.300 -0.149 0.000 1.368 296 I CB -0.116 37.738 38.000 -0.244 0.000 1.058 296 I HN -0.085 nan 8.210 nan 0.000 0.410 297 V N -0.126 119.622 119.914 -0.278 0.000 2.287 297 V HA -0.328 3.792 4.120 0.000 0.000 0.248 297 V C 2.593 178.648 176.094 -0.066 0.000 1.053 297 V CA 2.291 64.482 62.300 -0.182 0.000 1.027 297 V CB -0.642 31.056 31.823 -0.208 0.000 0.646 297 V HN 0.447 nan 8.190 nan 0.000 0.447 298 S N -0.606 115.052 115.700 -0.069 0.000 2.383 298 S HA -0.233 4.237 4.470 0.000 0.000 0.229 298 S C 2.060 176.659 174.600 -0.002 0.000 1.030 298 S CA 2.355 60.537 58.200 -0.030 0.000 1.002 298 S CB -0.391 62.788 63.200 -0.035 0.000 0.829 298 S HN 0.740 nan 8.310 nan 0.000 0.467 299 T N 2.211 116.761 114.554 -0.008 0.000 2.737 299 T HA 0.042 4.392 4.350 0.000 0.000 0.265 299 T C 1.736 176.463 174.700 0.045 0.000 1.038 299 T CA 1.435 63.542 62.100 0.013 0.000 1.144 299 T CB -0.348 68.523 68.868 0.007 0.000 0.866 299 T HN 0.387 nan 8.240 nan 0.000 0.434 300 I N 0.923 121.532 120.570 0.064 0.000 2.179 300 I HA -0.161 4.009 4.170 0.000 0.000 0.242 300 I C 2.461 178.672 176.117 0.158 0.000 1.088 300 I CA 0.996 62.367 61.300 0.117 0.000 1.357 300 I CB -0.422 37.674 38.000 0.159 0.000 1.051 300 I HN 0.083 nan 8.210 nan 0.000 0.409 301 V N 0.738 120.751 119.914 0.165 0.000 2.490 301 V HA -0.265 3.855 4.120 0.000 0.000 0.250 301 V C 2.547 178.745 176.094 0.173 0.000 1.061 301 V CA 2.169 64.618 62.300 0.247 0.000 1.064 301 V CB -0.767 31.125 31.823 0.115 0.000 0.670 301 V HN 0.622 nan 8.190 nan 0.000 0.461 302 S N -0.240 115.515 115.700 0.091 0.000 2.515 302 S HA -0.057 4.413 4.470 0.000 0.000 0.231 302 S C 1.358 175.982 174.600 0.040 0.000 0.987 302 S CA 1.006 59.240 58.200 0.057 0.000 0.936 302 S CB -0.305 62.914 63.200 0.033 0.000 0.766 302 S HN 0.663 nan 8.310 nan 0.000 0.528 303 N N 1.050 119.774 118.700 0.040 0.000 2.177 303 N HA 0.457 5.197 4.740 0.000 0.000 0.218 303 N C -0.086 175.403 175.510 -0.036 0.000 1.182 303 N CA 0.404 53.458 53.050 0.007 0.000 0.882 303 N CB 1.350 39.845 38.487 0.013 0.000 1.052 303 N HN 0.531 nan 8.380 nan 0.000 0.519 304 A N -0.181 122.606 122.820 -0.056 0.000 2.387 304 A HA 0.808 5.128 4.320 0.000 0.000 0.298 304 A C -0.408 176.951 177.584 -0.375 0.000 1.165 304 A CA -0.288 51.594 52.037 -0.258 0.000 0.814 304 A CB 1.290 20.064 19.000 -0.377 0.000 1.357 304 A HN -0.034 nan 8.150 nan 0.000 0.443 305 T N 0.685 114.862 114.554 -0.629 0.000 2.861 305 T HA 0.675 5.025 4.350 0.000 0.000 0.287 305 T C -1.434 172.816 174.700 -0.749 0.000 1.003 305 T CA 0.143 61.966 62.100 -0.462 0.000 0.977 305 T CB 0.378 69.111 68.868 -0.226 0.000 0.996 305 T HN 0.352 nan 8.240 nan 0.000 0.448 306 F N 0.670 120.621 119.950 0.000 0.000 2.576 306 F HA 0.429 4.956 4.527 0.000 0.000 0.313 306 F C 1.338 177.145 175.800 0.011 0.000 1.078 306 F CA -1.028 56.976 58.000 0.006 0.000 0.921 306 F CB 1.797 40.801 39.000 0.007 0.000 1.232 306 F HN 0.558 nan 8.300 nan 0.000 0.459 307 E N 0.202 120.516 120.200 0.189 0.000 2.216 307 E HA 0.036 4.386 4.350 0.000 0.000 0.192 307 E C 0.350 177.015 176.600 0.109 0.000 0.988 307 E CA 0.628 57.097 56.400 0.115 0.000 0.834 307 E CB 0.422 30.175 29.700 0.089 0.000 0.772 307 E HN 0.388 nan 8.360 nan 0.000 0.479 308 S N -1.626 114.152 115.700 0.129 0.000 2.625 308 S HA 0.141 4.611 4.470 0.000 0.000 0.271 308 S C 0.753 175.378 174.600 0.041 0.000 1.161 308 S CA -0.125 58.119 58.200 0.074 0.000 0.820 308 S CB 1.183 64.414 63.200 0.051 0.000 1.137 308 S HN 0.079 nan 8.310 nan 0.000 0.470 309 T N 0.012 114.565 114.554 -0.002 0.000 2.942 309 T HA 0.086 4.436 4.350 0.000 0.000 0.265 309 T C 1.202 175.863 174.700 -0.065 0.000 1.062 309 T CA 0.934 63.000 62.100 -0.057 0.000 1.139 309 T CB -0.443 68.399 68.868 -0.043 0.000 0.883 309 T HN 0.586 nan 8.240 nan 0.000 0.468 310 E N 1.462 121.646 120.200 -0.027 0.000 2.072 310 E HA -0.116 4.234 4.350 0.000 0.000 0.191 310 E C 2.169 178.760 176.600 -0.015 0.000 0.985 310 E CA 1.073 57.460 56.400 -0.021 0.000 0.801 310 E CB -0.289 29.407 29.700 -0.007 0.000 0.750 310 E HN 0.728 nan 8.360 nan 0.000 0.452 311 E N 0.984 121.191 120.200 0.013 0.000 2.107 311 E HA -0.191 4.159 4.350 0.000 0.000 0.191 311 E C 2.154 178.774 176.600 0.034 0.000 0.982 311 E CA 0.666 57.101 56.400 0.057 0.000 0.809 311 E CB 0.073 29.842 29.700 0.115 0.000 0.756 311 E HN 0.221 nan 8.360 nan 0.000 0.459 312 Q N 0.952 120.686 119.800 -0.110 0.000 2.096 312 Q HA -0.228 4.112 4.340 0.000 0.000 0.204 312 Q C 2.192 177.994 176.000 -0.330 0.000 0.982 312 Q CA 1.757 57.222 55.803 -0.562 0.000 0.850 312 Q CB -0.065 28.123 28.738 -0.917 0.000 0.901 312 Q HN 0.084 nan 8.270 nan 0.000 0.422 313 K N 0.163 120.457 120.400 -0.177 0.000 2.097 313 K HA -0.191 4.129 4.320 0.000 0.000 0.205 313 K C 2.214 178.798 176.600 -0.026 0.000 1.050 313 K CA 1.237 57.467 56.287 -0.095 0.000 0.938 313 K CB -0.079 32.382 32.500 -0.066 0.000 0.718 313 K HN 0.077 nan 8.250 nan 0.000 0.442 314 R N 0.556 121.054 120.500 -0.002 0.000 2.073 314 R HA 0.000 4.341 4.340 0.000 0.000 0.229 314 R C 2.240 178.601 176.300 0.102 0.000 1.120 314 R CA 1.187 57.305 56.100 0.030 0.000 0.967 314 R CB -0.128 30.186 30.300 0.024 0.000 0.862 314 R HN 0.209 nan 8.270 nan 0.000 0.436 315 I N 0.107 120.775 120.570 0.163 0.000 2.179 315 I HA -0.251 3.919 4.170 0.000 0.000 0.242 315 I C 2.131 178.399 176.117 0.252 0.000 1.088 315 I CA 1.027 62.517 61.300 0.317 0.000 1.357 315 I CB -0.187 38.023 38.000 0.349 0.000 1.051 315 I HN 0.045 nan 8.210 nan 0.000 0.409 316 V N 1.166 121.161 119.914 0.135 0.000 2.392 316 V HA -0.300 3.820 4.120 0.000 0.000 0.249 316 V C 2.681 178.890 176.094 0.192 0.000 1.059 316 V CA 1.992 64.389 62.300 0.162 0.000 1.051 316 V CB -0.967 30.900 31.823 0.073 0.000 0.658 316 V HN 0.502 nan 8.190 nan 0.000 0.455 317 A N 0.355 123.254 122.820 0.132 0.000 1.930 317 A HA -0.024 4.296 4.320 0.000 0.000 0.217 317 A C 2.407 180.069 177.584 0.129 0.000 1.175 317 A CA 1.708 53.814 52.037 0.115 0.000 0.627 317 A CB -1.036 17.998 19.000 0.056 0.000 0.815 317 A HN 0.517 nan 8.150 nan 0.000 0.443 318 G N -0.075 108.817 108.800 0.152 0.000 2.402 318 G HA2 -0.136 3.824 3.960 0.000 0.000 0.216 318 G HA3 -0.136 3.824 3.960 0.000 0.000 0.216 318 G C 1.549 176.600 174.900 0.251 0.000 1.162 318 G CA 1.005 46.199 45.100 0.155 0.000 0.777 318 G HN 0.426 nan 8.290 nan 0.000 0.539 319 L N 0.142 121.483 121.223 0.197 0.000 2.017 319 L HA -0.049 4.291 4.340 0.000 0.000 0.208 319 L C 2.796 179.375 176.870 -0.486 0.000 1.073 319 L CA 1.639 56.389 54.840 -0.150 0.000 0.745 319 L CB -0.370 41.523 42.059 -0.277 0.000 0.894 319 L HN 0.212 nan 8.230 nan 0.000 0.432 320 K N -0.337 119.843 120.400 -0.367 0.000 2.063 320 K HA -0.277 4.043 4.320 0.000 0.000 0.208 320 K C 2.124 178.639 176.600 -0.142 0.000 1.048 320 K CA 1.884 57.984 56.287 -0.311 0.000 0.928 320 K CB -0.369 32.215 32.500 0.140 0.000 0.713 320 K HN 0.304 nan 8.250 nan 0.000 0.442 321 W N 1.555 122.745 121.300 -0.183 0.000 2.350 321 W HA -0.174 4.486 4.660 0.000 0.000 0.289 321 W C 1.285 177.686 176.519 -0.197 0.000 1.215 321 W CA 1.303 58.561 57.345 -0.144 0.000 1.236 321 W CB -0.092 29.303 29.460 -0.109 0.000 1.130 321 W HN 0.038 nan 8.180 nan 0.000 0.541 322 L N 0.389 121.487 121.223 -0.208 0.000 2.275 322 L HA 0.045 4.385 4.340 0.000 0.000 0.215 322 L C 2.135 178.644 176.870 -0.602 0.000 1.119 322 L CA 1.241 55.803 54.840 -0.463 0.000 0.790 322 L CB -1.066 40.774 42.059 -0.364 0.000 0.919 322 L HN 0.362 nan 8.230 nan 0.000 0.443 323 G N 0.476 108.948 108.800 -0.546 0.000 2.159 323 G HA2 -0.280 3.680 3.960 0.000 0.000 0.227 323 G HA3 -0.280 3.680 3.960 0.000 0.000 0.227 323 G C 0.824 175.393 174.900 -0.552 0.000 0.986 323 G CA 0.271 45.098 45.100 -0.454 0.000 0.651 323 G HN 0.495 nan 8.290 nan 0.000 0.523 324 I N -2.863 117.194 120.570 -0.855 0.000 3.083 324 I HA 0.273 4.443 4.170 0.000 0.000 0.273 324 I C 1.578 177.714 176.117 0.033 0.000 1.297 324 I CA 0.780 61.669 61.300 -0.684 0.000 1.452 324 I CB -0.365 37.141 38.000 -0.823 0.000 1.078 324 I HN 0.008 nan 8.210 nan 0.000 0.484 325 F N 1.332 121.272 119.950 -0.017 0.000 2.678 325 F HA 0.302 4.829 4.527 0.000 0.000 0.305 325 F C 1.628 177.468 175.800 0.068 0.000 1.090 325 F CA -0.987 57.042 58.000 0.049 0.000 1.272 325 F CB -0.820 38.192 39.000 0.019 0.000 1.060 325 F HN 0.160 nan 8.300 nan 0.000 0.576 326 S N -0.766 115.063 115.700 0.216 0.000 2.694 326 S HA 0.227 4.697 4.470 0.000 0.000 0.278 326 S C 0.774 175.488 174.600 0.191 0.000 1.152 326 S CA -0.496 57.803 58.200 0.164 0.000 1.010 326 S CB 1.243 64.496 63.200 0.089 0.000 1.104 326 S HN 0.101 nan 8.310 nan 0.000 0.547 327 D N 0.031 120.511 120.400 0.133 0.000 2.350 327 D HA 0.127 4.767 4.640 0.000 0.000 0.213 327 D C -0.182 176.184 176.300 0.110 0.000 1.031 327 D CA 0.240 54.307 54.000 0.112 0.000 0.861 327 D CB 0.079 40.922 40.800 0.071 0.000 0.926 327 D HN 0.510 nan 8.370 nan 0.000 0.520 328 K N 2.050 122.531 120.400 0.135 0.000 2.491 328 K HA 0.000 4.320 4.320 0.000 0.000 0.279 328 K C 0.553 177.238 176.600 0.141 0.000 1.026 328 K CA 0.113 56.478 56.287 0.129 0.000 1.070 328 K CB 0.759 33.345 32.500 0.145 0.000 0.887 328 K HN -0.222 nan 8.250 nan 0.000 0.481 329 K N 3.414 123.842 120.400 0.047 0.000 2.436 329 K HA 0.059 4.379 4.320 0.000 0.000 0.275 329 K C 0.747 177.263 176.600 -0.138 0.000 0.999 329 K CA 0.001 56.261 56.287 -0.045 0.000 0.980 329 K CB 0.209 32.685 32.500 -0.040 0.000 0.919 329 K HN 0.583 nan 8.250 nan 0.000 0.484 330 I N -1.348 118.987 120.570 -0.392 0.000 2.945 330 I HA 0.174 4.344 4.170 0.000 0.000 0.292 330 I C 0.534 176.489 176.117 -0.269 0.000 1.093 330 I CA -0.548 60.372 61.300 -0.632 0.000 1.336 330 I CB 0.906 38.286 38.000 -1.033 0.000 1.435 330 I HN 0.489 nan 8.210 nan 0.000 0.593 331 T N 1.775 116.227 114.554 -0.171 0.000 2.929 331 T HA 0.482 4.832 4.350 0.000 0.000 0.331 331 T C -2.359 172.283 174.700 -0.097 0.000 1.120 331 T CA -2.016 60.034 62.100 -0.082 0.000 0.973 331 T CB 0.229 69.088 68.868 -0.014 0.000 1.036 331 T HN 0.485 nan 8.240 nan 0.000 0.502 332 P HA 0.008 nan 4.420 nan 0.000 0.259 332 P C 0.282 177.543 177.300 -0.066 0.000 1.155 332 P CA 0.027 63.067 63.100 -0.100 0.000 0.759 332 P CB 0.310 31.961 31.700 -0.083 0.000 0.753 333 R N 2.693 123.152 120.500 -0.068 0.000 2.548 333 R HA 0.221 4.561 4.340 0.000 0.000 0.449 333 R C 1.437 177.703 176.300 -0.058 0.000 0.928 333 R CA 0.381 56.456 56.100 -0.043 0.000 1.107 333 R CB 0.024 30.316 30.300 -0.014 0.000 1.557 333 R HN 0.789 nan 8.270 nan 0.000 0.584 334 G N 2.041 110.787 108.800 -0.091 0.000 2.494 334 G HA2 -0.448 3.512 3.960 0.000 0.000 0.252 334 G HA3 -0.448 3.512 3.960 0.000 0.000 0.252 334 G C 0.195 175.003 174.900 -0.153 0.000 1.025 334 G CA 1.414 46.441 45.100 -0.121 0.000 0.638 334 G HN 0.567 nan 8.290 nan 0.000 0.544 335 N N -1.499 117.139 118.700 -0.104 0.000 2.455 335 N HA 0.781 5.521 4.740 0.000 0.000 0.278 335 N C 0.949 176.433 175.510 -0.043 0.000 1.291 335 N CA 0.566 53.558 53.050 -0.098 0.000 0.780 335 N CB 0.967 39.420 38.487 -0.058 0.000 1.520 335 N HN 0.704 nan 8.380 nan 0.000 0.486 336 A N 0.562 123.360 122.820 -0.037 0.000 1.849 336 A HA -0.171 4.149 4.320 0.000 0.000 0.217 336 A C 1.866 179.537 177.584 0.146 0.000 1.202 336 A CA 1.823 53.872 52.037 0.021 0.000 0.629 336 A CB -1.258 17.691 19.000 -0.086 0.000 0.834 336 A HN 0.718 nan 8.150 nan 0.000 0.447 337 L N 0.160 121.448 121.223 0.109 0.000 1.976 337 L HA -0.277 4.063 4.340 0.000 0.000 0.223 337 L C 1.909 178.847 176.870 0.113 0.000 1.081 337 L CA 2.880 57.794 54.840 0.125 0.000 0.784 337 L CB -0.760 41.344 42.059 0.076 0.000 0.896 337 L HN 0.439 nan 8.230 nan 0.000 0.438 338 D N -1.388 119.055 120.400 0.072 0.000 2.144 338 D HA -0.154 4.486 4.640 0.000 0.000 0.199 338 D C 2.067 178.411 176.300 0.073 0.000 0.984 338 D CA 1.829 55.862 54.000 0.055 0.000 0.834 338 D CB -0.236 40.581 40.800 0.029 0.000 0.955 338 D HN 0.464 nan 8.370 nan 0.000 0.465 339 T N 1.119 115.730 114.554 0.094 0.000 2.821 339 T HA -0.115 4.235 4.350 0.000 0.000 0.267 339 T C 1.910 176.790 174.700 0.300 0.000 1.046 339 T CA 0.408 62.574 62.100 0.110 0.000 1.139 339 T CB -0.183 68.701 68.868 0.028 0.000 0.871 339 T HN 0.048 nan 8.240 nan 0.000 0.454 340 L N 0.905 122.366 121.223 0.397 0.000 2.056 340 L HA 0.038 4.378 4.340 0.000 0.000 0.207 340 L C 2.393 179.349 176.870 0.144 0.000 1.078 340 L CA 1.396 56.481 54.840 0.408 0.000 0.749 340 L CB -0.968 41.316 42.059 0.375 0.000 0.901 340 L HN 0.265 nan 8.230 nan 0.000 0.433 341 C N -0.117 119.218 119.300 0.058 0.000 2.413 341 C HA -0.136 4.324 4.460 0.000 0.000 0.277 341 C C 3.018 177.958 174.990 -0.082 0.000 1.265 341 C CA 0.667 59.629 59.018 -0.094 0.000 1.752 341 C CB -1.694 25.993 27.740 -0.087 0.000 1.998 341 C HN 0.725 nan 8.230 nan 0.000 0.489 342 A N 0.015 122.848 122.820 0.021 0.000 1.940 342 A HA -0.201 4.120 4.320 0.000 0.000 0.219 342 A C 2.192 179.800 177.584 0.039 0.000 1.176 342 A CA 2.593 54.648 52.037 0.029 0.000 0.631 342 A CB -0.898 18.137 19.000 0.059 0.000 0.814 342 A HN 0.583 nan 8.150 nan 0.000 0.446 343 T N 0.102 114.717 114.554 0.101 0.000 2.896 343 T HA 0.065 4.415 4.350 0.000 0.000 0.263 343 T C 1.816 176.477 174.700 -0.064 0.000 1.050 343 T CA 1.030 63.167 62.100 0.061 0.000 1.140 343 T CB -0.278 68.671 68.868 0.134 0.000 0.877 343 T HN 0.353 nan 8.240 nan 0.000 0.457 344 L N 0.868 122.025 121.223 -0.110 0.000 1.989 344 L HA -0.132 4.208 4.340 0.000 0.000 0.211 344 L C 2.675 179.449 176.870 -0.160 0.000 1.071 344 L CA 1.653 56.397 54.840 -0.160 0.000 0.749 344 L CB -0.665 41.184 42.059 -0.350 0.000 0.890 344 L HN 0.308 nan 8.230 nan 0.000 0.431 345 E N -0.166 119.880 120.200 -0.257 0.000 2.130 345 E HA -0.292 4.058 4.350 0.000 0.000 0.196 345 E C 2.093 178.683 176.600 -0.018 0.000 0.998 345 E CA 1.555 57.870 56.400 -0.142 0.000 0.806 345 E CB -0.029 29.591 29.700 -0.133 0.000 0.738 345 E HN 0.468 nan 8.360 nan 0.000 0.459 346 E N 0.440 120.623 120.200 -0.028 0.000 2.112 346 E HA -0.140 4.210 4.350 0.000 0.000 0.190 346 E C 1.658 178.243 176.600 -0.025 0.000 0.979 346 E CA 0.704 57.095 56.400 -0.014 0.000 0.814 346 E CB 0.295 29.986 29.700 -0.016 0.000 0.762 346 E HN -0.069 nan 8.360 nan 0.000 0.460 347 K N -0.279 120.090 120.400 -0.053 0.000 2.361 347 K HA 0.127 4.447 4.320 0.000 0.000 0.196 347 K C 0.539 177.204 176.600 0.108 0.000 1.039 347 K CA 0.447 56.683 56.287 -0.086 0.000 1.001 347 K CB 0.452 32.765 32.500 -0.312 0.000 0.795 347 K HN 0.248 nan 8.250 nan 0.000 0.495 348 M N 1.724 121.413 119.600 0.147 0.000 3.062 348 M HA 0.174 4.655 4.480 0.000 0.000 0.270 348 M C -0.601 175.757 176.300 0.098 0.000 1.270 348 M CA -0.172 55.237 55.300 0.182 0.000 0.702 348 M CB 1.259 34.047 32.600 0.314 0.000 1.398 348 M HN -0.233 nan 8.290 nan 0.000 0.490 349 Q N 0.162 119.990 119.800 0.046 0.000 2.204 349 Q HA 0.500 4.840 4.340 0.000 0.000 0.254 349 Q C -0.691 175.288 176.000 -0.036 0.000 0.981 349 Q CA -0.506 55.318 55.803 0.034 0.000 0.897 349 Q CB 1.979 30.767 28.738 0.082 0.000 1.273 349 Q HN 0.305 nan 8.270 nan 0.000 0.464 350 F N 1.378 121.329 119.950 0.002 0.000 2.495 350 F HA 0.047 4.574 4.527 0.000 0.000 0.365 350 F C 0.982 176.795 175.800 0.022 0.000 1.090 350 F CA 0.465 58.465 58.000 0.000 0.000 1.235 350 F CB 0.559 39.552 39.000 -0.012 0.000 1.119 350 F HN 0.307 nan 8.300 nan 0.000 0.562 351 E N 1.557 121.866 120.200 0.182 0.000 2.250 351 E HA 0.140 4.490 4.350 0.000 0.000 0.269 351 E C -0.349 176.329 176.600 0.131 0.000 1.018 351 E CA -0.997 55.478 56.400 0.126 0.000 0.873 351 E CB 0.815 30.566 29.700 0.085 0.000 1.134 351 E HN 0.489 nan 8.360 nan 0.000 0.403 352 E N 0.238 120.493 120.200 0.093 0.000 2.502 352 E HA -0.099 4.251 4.350 0.000 0.000 0.261 352 E C 0.616 177.260 176.600 0.072 0.000 0.974 352 E CA 1.266 57.711 56.400 0.075 0.000 0.936 352 E CB 0.346 30.079 29.700 0.054 0.000 0.926 352 E HN 0.794 nan 8.360 nan 0.000 0.459 353 G N 3.733 112.572 108.800 0.065 0.000 2.225 353 G HA2 -0.295 3.665 3.960 0.000 0.000 0.254 353 G HA3 -0.295 3.665 3.960 0.000 0.000 0.254 353 G C 0.185 175.133 174.900 0.079 0.000 0.988 353 G CA 0.550 45.684 45.100 0.057 0.000 0.625 353 G HN 0.596 nan 8.290 nan 0.000 0.527 354 E N 0.060 120.334 120.200 0.123 0.000 2.345 354 E HA 0.655 5.005 4.350 0.000 0.000 0.259 354 E C 0.467 177.178 176.600 0.185 0.000 1.117 354 E CA -0.452 56.056 56.400 0.180 0.000 0.913 354 E CB 0.733 30.591 29.700 0.263 0.000 1.057 354 E HN 0.360 nan 8.360 nan 0.000 0.432 355 R N 1.062 121.700 120.500 0.231 0.000 2.750 355 R HA 0.185 4.525 4.340 0.000 0.000 0.281 355 R C -0.660 175.796 176.300 0.260 0.000 0.972 355 R CA -0.793 55.418 56.100 0.184 0.000 0.912 355 R CB 1.229 31.666 30.300 0.229 0.000 1.187 355 R HN 0.598 nan 8.270 nan 0.000 0.464 356 D N 1.845 122.264 120.400 0.031 0.000 2.529 356 D HA 0.471 5.111 4.640 0.000 0.000 0.273 356 D C -0.667 175.670 176.300 0.062 0.000 1.197 356 D CA -0.569 53.466 54.000 0.058 0.000 1.070 356 D CB 1.105 41.748 40.800 -0.262 0.000 1.134 356 D HN 0.262 nan 8.370 nan 0.000 0.590 357 L N -1.035 120.180 121.223 -0.014 0.000 2.549 357 L HA 0.483 4.823 4.340 0.000 0.000 0.259 357 L C -1.990 174.785 176.870 -0.159 0.000 0.934 357 L CA -0.602 54.139 54.840 -0.165 0.000 0.865 357 L CB 2.064 43.970 42.059 -0.254 0.000 1.352 357 L HN 0.273 nan 8.230 nan 0.000 0.410 358 V N 5.085 124.892 119.914 -0.178 0.000 2.495 358 V HA 0.694 4.814 4.120 0.000 0.000 0.298 358 V C -0.394 175.569 176.094 -0.218 0.000 1.031 358 V CA -0.301 61.896 62.300 -0.171 0.000 0.871 358 V CB 1.683 33.431 31.823 -0.124 0.000 0.988 358 V HN 0.868 nan 8.190 nan 0.000 0.432 359 M N 6.911 126.342 119.600 -0.281 0.000 2.142 359 M HA 0.688 5.168 4.480 0.000 0.000 0.299 359 M C -1.851 174.227 176.300 -0.369 0.000 0.960 359 M CA -0.491 54.599 55.300 -0.351 0.000 0.920 359 M CB 1.432 33.702 32.600 -0.550 0.000 1.541 359 M HN 0.558 nan 8.290 nan 0.000 0.429 360 L N 4.614 125.653 121.223 -0.307 0.000 2.385 360 L HA 0.764 5.105 4.340 0.000 0.000 0.273 360 L C -1.623 175.035 176.870 -0.352 0.000 0.990 360 L CA 0.179 54.820 54.840 -0.332 0.000 0.821 360 L CB 1.963 43.847 42.059 -0.292 0.000 1.279 360 L HN 0.864 nan 8.230 nan 0.000 0.412 361 Q N 3.532 123.094 119.800 -0.395 0.000 2.281 361 Q HA 0.401 4.741 4.340 0.000 0.000 0.263 361 Q C -1.798 173.987 176.000 -0.359 0.000 0.989 361 Q CA -0.681 54.922 55.803 -0.333 0.000 0.852 361 Q CB 1.341 29.945 28.738 -0.223 0.000 1.337 361 Q HN 0.741 nan 8.270 nan 0.000 0.418 362 H N 2.513 121.480 119.070 -0.171 0.000 2.463 362 H HA 0.457 5.013 4.556 0.000 0.000 0.332 362 H C -0.854 174.221 175.328 -0.421 0.000 1.127 362 H CA -0.460 55.343 56.048 -0.408 0.000 1.238 362 H CB 1.784 31.378 29.762 -0.280 0.000 1.478 362 H HN 0.455 nan 8.280 nan 0.000 0.499 363 K N 2.942 123.015 120.400 -0.545 0.000 2.426 363 K HA 0.347 4.667 4.320 0.000 0.000 0.254 363 K C -1.661 174.655 176.600 -0.475 0.000 0.936 363 K CA -0.605 55.508 56.287 -0.290 0.000 0.801 363 K CB 0.972 33.425 32.500 -0.078 0.000 1.139 363 K HN 0.271 nan 8.250 nan 0.000 0.424 364 F N 2.337 122.327 119.950 0.068 0.000 2.493 364 F HA 0.317 4.844 4.527 0.000 0.000 0.329 364 F C 0.203 176.054 175.800 0.085 0.000 1.126 364 F CA -0.964 57.098 58.000 0.102 0.000 0.937 364 F CB 1.640 40.714 39.000 0.124 0.000 1.146 364 F HN 0.236 nan 8.300 nan 0.000 0.442 365 E N 4.612 124.960 120.200 0.247 0.000 2.081 365 E HA 0.416 4.766 4.350 0.000 0.000 0.281 365 E C -0.360 176.345 176.600 0.176 0.000 0.986 365 E CA -0.111 56.392 56.400 0.173 0.000 0.796 365 E CB 1.553 31.332 29.700 0.131 0.000 1.085 365 E HN 0.543 nan 8.360 nan 0.000 0.398 366 I N 1.484 122.142 120.570 0.146 0.000 2.460 366 I HA 0.231 4.401 4.170 0.000 0.000 0.298 366 I C 0.473 176.642 176.117 0.087 0.000 0.989 366 I CA -0.667 60.702 61.300 0.115 0.000 1.173 366 I CB 1.679 39.732 38.000 0.088 0.000 1.338 366 I HN 0.302 nan 8.210 nan 0.000 0.456 367 E N 6.079 126.327 120.200 0.080 0.000 2.207 367 E HA 0.258 4.608 4.350 0.000 0.000 0.250 367 E C -0.887 175.746 176.600 0.055 0.000 0.890 367 E CA -0.701 55.738 56.400 0.064 0.000 0.749 367 E CB 0.722 30.460 29.700 0.063 0.000 1.193 367 E HN 0.526 nan 8.360 nan 0.000 0.423 368 N N 3.067 121.794 118.700 0.045 0.000 2.297 368 N HA -0.074 4.666 4.740 0.000 0.000 0.232 368 N C 0.985 176.514 175.510 0.032 0.000 1.311 368 N CA 0.071 53.143 53.050 0.037 0.000 0.897 368 N CB 0.686 39.191 38.487 0.030 0.000 1.137 368 N HN 0.568 nan 8.380 nan 0.000 0.449 369 K N 0.919 121.335 120.400 0.026 0.000 2.020 369 K HA -0.232 4.088 4.320 0.000 0.000 0.212 369 K C 0.696 177.307 176.600 0.018 0.000 1.050 369 K CA 2.257 58.556 56.287 0.020 0.000 0.929 369 K CB -0.259 32.250 32.500 0.016 0.000 0.714 369 K HN 0.620 nan 8.250 nan 0.000 0.443 370 D N -1.683 118.728 120.400 0.018 0.000 2.378 370 D HA -0.016 4.624 4.640 0.000 0.000 0.222 370 D C 1.146 177.457 176.300 0.019 0.000 0.980 370 D CA 1.109 55.119 54.000 0.016 0.000 0.907 370 D CB 0.119 40.928 40.800 0.015 0.000 0.899 370 D HN 0.562 nan 8.370 nan 0.000 0.527 371 G N -1.138 107.676 108.800 0.023 0.000 2.184 371 G HA2 -0.239 3.721 3.960 0.000 0.000 0.206 371 G HA3 -0.239 3.721 3.960 0.000 0.000 0.206 371 G C 0.387 175.304 174.900 0.028 0.000 0.995 371 G CA 0.057 45.172 45.100 0.025 0.000 0.651 371 G HN 0.405 nan 8.290 nan 0.000 0.511 372 S N 0.447 116.164 115.700 0.028 0.000 2.584 372 S HA 0.594 5.064 4.470 0.000 0.000 0.270 372 S C 0.612 175.234 174.600 0.037 0.000 1.346 372 S CA 0.072 58.290 58.200 0.030 0.000 1.018 372 S CB 0.907 64.124 63.200 0.028 0.000 0.899 372 S HN 0.513 nan 8.310 nan 0.000 0.542 373 R N 1.348 121.872 120.500 0.040 0.000 2.670 373 R HA 0.497 4.837 4.340 0.000 0.000 0.289 373 R C -0.689 175.642 176.300 0.051 0.000 0.965 373 R CA -0.656 55.474 56.100 0.049 0.000 0.899 373 R CB 1.761 32.091 30.300 0.049 0.000 1.173 373 R HN 0.841 nan 8.270 nan 0.000 0.456 374 E N 0.523 120.761 120.200 0.063 0.000 2.412 374 E HA 0.389 4.739 4.350 0.000 0.000 0.279 374 E C -1.442 175.212 176.600 0.090 0.000 0.984 374 E CA -0.946 55.494 56.400 0.067 0.000 0.788 374 E CB 2.089 31.824 29.700 0.058 0.000 1.277 374 E HN 0.260 nan 8.360 nan 0.000 0.455 375 T N 1.360 115.972 114.554 0.096 0.000 2.792 375 T HA 0.469 4.819 4.350 0.000 0.000 0.280 375 T C -0.682 174.106 174.700 0.146 0.000 0.990 375 T CA -0.691 61.485 62.100 0.127 0.000 0.960 375 T CB 1.108 70.038 68.868 0.103 0.000 0.939 375 T HN 0.392 nan 8.240 nan 0.000 0.439 376 R N 1.883 122.513 120.500 0.217 0.000 2.711 376 R HA 0.709 5.049 4.340 0.000 0.000 0.284 376 R C -0.544 175.969 176.300 0.355 0.000 0.968 376 R CA -0.571 55.671 56.100 0.237 0.000 0.924 376 R CB 1.276 31.680 30.300 0.174 0.000 1.162 376 R HN 0.804 nan 8.270 nan 0.000 0.465 377 T N -1.069 113.651 114.554 0.276 0.000 2.908 377 T HA 0.449 4.799 4.350 0.000 0.000 0.290 377 T C -0.650 174.217 174.700 0.279 0.000 1.034 377 T CA -0.766 61.489 62.100 0.257 0.000 1.010 377 T CB 1.818 70.771 68.868 0.141 0.000 1.068 377 T HN 0.332 nan 8.240 nan 0.000 0.481 378 S N 1.012 116.879 115.700 0.277 0.000 2.774 378 S HA 0.638 5.108 4.470 0.000 0.000 0.297 378 S C -0.926 173.698 174.600 0.040 0.000 1.143 378 S CA -0.601 57.742 58.200 0.239 0.000 1.090 378 S CB 0.321 63.833 63.200 0.520 0.000 1.019 378 S HN 0.809 nan 8.310 nan 0.000 0.482 379 S N 3.627 119.325 115.700 -0.004 0.000 2.568 379 S HA 0.805 5.275 4.470 0.000 0.000 0.302 379 S C -1.369 173.180 174.600 -0.086 0.000 1.082 379 S CA -0.730 57.437 58.200 -0.056 0.000 1.009 379 S CB 1.676 64.906 63.200 0.050 0.000 1.069 379 S HN 0.713 nan 8.310 nan 0.000 0.500 380 L N 1.966 123.124 121.223 -0.109 0.000 2.541 380 L HA 0.633 4.973 4.340 0.000 0.000 0.266 380 L C -1.512 175.317 176.870 -0.069 0.000 0.966 380 L CA -0.370 54.410 54.840 -0.099 0.000 0.871 380 L CB 1.073 43.038 42.059 -0.158 0.000 1.232 380 L HN 0.882 nan 8.230 nan 0.000 0.408 381 C N 4.853 124.159 119.300 0.011 0.000 2.346 381 C HA 0.830 5.290 4.460 0.000 0.000 0.326 381 C C -0.639 174.373 174.990 0.035 0.000 1.224 381 C CA -0.093 58.946 59.018 0.035 0.000 1.408 381 C CB 0.459 28.331 27.740 0.221 0.000 2.089 381 C HN 0.986 nan 8.230 nan 0.000 0.456 382 E N 3.774 123.948 120.200 -0.044 0.000 2.343 382 E HA 0.444 4.794 4.350 0.000 0.000 0.278 382 E C -1.804 174.762 176.600 -0.058 0.000 0.910 382 E CA -0.452 55.958 56.400 0.016 0.000 0.757 382 E CB 1.604 31.318 29.700 0.024 0.000 1.218 382 E HN 0.711 nan 8.360 nan 0.000 0.435 383 Y N 0.340 120.682 120.300 0.071 0.000 2.352 383 Y HA 0.526 5.076 4.550 0.000 0.000 0.326 383 Y C 0.966 176.892 175.900 0.043 0.000 1.166 383 Y CA -0.034 58.108 58.100 0.070 0.000 1.182 383 Y CB 1.830 40.338 38.460 0.081 0.000 1.216 383 Y HN 0.562 nan 8.280 nan 0.000 0.474 384 G N 0.510 109.412 108.800 0.169 0.000 2.504 384 G HA2 0.531 4.491 3.960 0.000 0.000 0.288 384 G HA3 0.531 4.491 3.960 0.000 0.000 0.288 384 G C -0.694 174.263 174.900 0.095 0.000 1.182 384 G CA -0.624 44.533 45.100 0.095 0.000 0.894 384 G HN 0.853 nan 8.290 nan 0.000 0.521 385 A N 0.871 123.729 122.820 0.063 0.000 2.425 385 A HA 0.555 4.875 4.320 0.000 0.000 0.242 385 A C -2.114 175.483 177.584 0.022 0.000 1.077 385 A CA -0.799 51.258 52.037 0.033 0.000 0.781 385 A CB -0.045 18.954 19.000 -0.002 0.000 1.020 385 A HN 0.457 nan 8.150 nan 0.000 0.494 386 P HA 0.061 nan 4.420 nan 0.000 0.267 386 P C -0.167 177.144 177.300 0.018 0.000 1.205 386 P CA -0.116 63.000 63.100 0.028 0.000 0.765 386 P CB 0.244 31.958 31.700 0.024 0.000 0.828 387 I N 2.881 123.468 120.570 0.027 0.000 2.826 387 I HA -0.057 4.113 4.170 0.000 0.000 0.295 387 I C 1.824 177.960 176.117 0.032 0.000 1.213 387 I CA 1.623 62.940 61.300 0.028 0.000 1.436 387 I CB -1.141 36.898 38.000 0.066 0.000 1.348 387 I HN 0.823 nan 8.210 nan 0.000 0.570 388 G N 4.718 113.533 108.800 0.024 0.000 2.241 388 G HA2 -0.318 3.642 3.960 0.000 0.000 0.244 388 G HA3 -0.318 3.642 3.960 0.000 0.000 0.244 388 G C 0.994 175.898 174.900 0.007 0.000 0.998 388 G CA 0.612 45.724 45.100 0.021 0.000 0.621 388 G HN 0.703 nan 8.290 nan 0.000 0.519 389 S N 0.273 115.972 115.700 -0.001 0.000 2.522 389 S HA 0.381 4.851 4.470 0.000 0.000 0.227 389 S C 2.334 176.914 174.600 -0.032 0.000 0.986 389 S CA 1.567 59.758 58.200 -0.014 0.000 0.929 389 S CB 0.025 63.215 63.200 -0.017 0.000 0.769 389 S HN 2.454 nan 8.310 nan 0.000 0.529 390 G N 0.185 108.966 108.800 -0.032 0.000 2.176 390 G HA2 -0.111 3.849 3.960 0.000 0.000 0.253 390 G HA3 -0.111 3.849 3.960 0.000 0.000 0.253 390 G C 0.464 175.290 174.900 -0.123 0.000 0.979 390 G CA 0.028 45.096 45.100 -0.054 0.000 0.641 390 G HN 1.046 nan 8.290 nan 0.000 0.530 391 G N -1.059 107.665 108.800 -0.126 0.000 2.510 391 G HA2 0.601 4.561 3.960 0.000 0.000 0.280 391 G HA3 0.601 4.561 3.960 0.000 0.000 0.280 391 G C -0.414 174.385 174.900 -0.168 0.000 1.386 391 G CA -0.796 44.162 45.100 -0.236 0.000 1.047 391 G HN 0.281 nan 8.290 nan 0.000 0.527 392 Y N -0.359 119.941 120.300 0.000 0.000 2.420 392 Y HA 0.480 5.030 4.550 0.000 0.000 0.334 392 Y C 0.986 176.879 175.900 -0.013 0.000 1.094 392 Y CA -1.268 56.827 58.100 -0.008 0.000 1.126 392 Y CB 1.621 40.065 38.460 -0.025 0.000 1.217 392 Y HN 0.543 nan 8.280 nan 0.000 0.462 393 S N 0.421 116.214 115.700 0.156 0.000 2.601 393 S HA 0.481 4.951 4.470 0.000 0.000 0.271 393 S C 1.174 175.805 174.600 0.052 0.000 1.305 393 S CA -0.313 57.914 58.200 0.045 0.000 1.022 393 S CB 1.425 64.612 63.200 -0.021 0.000 0.940 393 S HN 0.892 nan 8.310 nan 0.000 0.525 394 A N 2.202 125.035 122.820 0.022 0.000 1.917 394 A HA -0.161 4.159 4.320 0.000 0.000 0.219 394 A C 2.081 179.645 177.584 -0.034 0.000 1.182 394 A CA 2.131 54.170 52.037 0.003 0.000 0.633 394 A CB -0.985 18.007 19.000 -0.013 0.000 0.819 394 A HN 0.940 nan 8.150 nan 0.000 0.448 395 M N 0.298 119.893 119.600 -0.008 0.000 2.080 395 M HA -0.073 4.407 4.480 0.000 0.000 0.260 395 M C 2.144 178.352 176.300 -0.154 0.000 1.068 395 M CA 2.017 57.319 55.300 0.003 0.000 1.109 395 M CB -0.689 32.031 32.600 0.199 0.000 1.342 395 M HN 0.364 nan 8.290 nan 0.000 0.405 396 A N -0.383 122.328 122.820 -0.182 0.000 1.972 396 A HA -0.191 4.129 4.320 0.000 0.000 0.219 396 A C 2.264 179.605 177.584 -0.405 0.000 1.169 396 A CA 2.002 53.762 52.037 -0.463 0.000 0.635 396 A CB -0.813 18.046 19.000 -0.234 0.000 0.810 396 A HN 0.643 nan 8.150 nan 0.000 0.446 397 K N -0.131 120.100 120.400 -0.281 0.000 2.007 397 K HA 0.013 4.333 4.320 0.000 0.000 0.206 397 K C 1.695 178.129 176.600 -0.276 0.000 1.047 397 K CA 1.233 57.325 56.287 -0.325 0.000 0.937 397 K CB -0.309 32.108 32.500 -0.138 0.000 0.718 397 K HN 0.444 nan 8.250 nan 0.000 0.438 398 L N 0.972 122.078 121.223 -0.195 0.000 2.456 398 L HA -0.090 4.250 4.340 0.000 0.000 0.224 398 L C 2.032 178.787 176.870 -0.193 0.000 1.148 398 L CA 0.222 54.962 54.840 -0.167 0.000 0.825 398 L CB 0.032 42.019 42.059 -0.119 0.000 0.937 398 L HN 0.076 nan 8.230 nan 0.000 0.450 399 V N -0.713 119.053 119.914 -0.247 0.000 2.581 399 V HA 0.073 4.193 4.120 0.000 0.000 0.240 399 V C 2.457 178.383 176.094 -0.279 0.000 1.054 399 V CA 1.420 63.568 62.300 -0.253 0.000 1.076 399 V CB -0.212 31.432 31.823 -0.298 0.000 0.748 399 V HN 0.429 nan 8.190 nan 0.000 0.474 400 G N -0.156 108.437 108.800 -0.345 0.000 2.421 400 G HA2 -0.129 3.831 3.960 0.000 0.000 0.217 400 G HA3 -0.129 3.831 3.960 0.000 0.000 0.217 400 G C 1.562 176.257 174.900 -0.342 0.000 1.143 400 G CA 1.272 46.166 45.100 -0.344 0.000 0.784 400 G HN 0.342 nan 8.290 nan 0.000 0.541 401 V N 1.559 121.246 119.914 -0.379 0.000 2.302 401 V HA -0.036 4.084 4.120 0.000 0.000 0.243 401 V C 0.270 176.137 176.094 -0.379 0.000 1.036 401 V CA 1.712 63.741 62.300 -0.452 0.000 1.020 401 V CB -0.831 30.662 31.823 -0.551 0.000 0.657 401 V HN 0.213 nan 8.190 nan 0.000 0.453 402 P HA -0.200 nan 4.420 nan 0.000 0.215 402 P C 2.034 179.205 177.300 -0.216 0.000 1.157 402 P CA 1.839 64.810 63.100 -0.215 0.000 0.874 402 P CB -0.233 31.380 31.700 -0.145 0.000 0.790 403 C N -0.370 118.806 119.300 -0.206 0.000 2.413 403 C HA -0.083 4.377 4.460 0.000 0.000 0.277 403 C C 2.773 177.652 174.990 -0.186 0.000 1.265 403 C CA 1.520 60.431 59.018 -0.178 0.000 1.752 403 C CB -1.778 25.858 27.740 -0.173 0.000 1.998 403 C HN 0.205 nan 8.230 nan 0.000 0.489 404 A N -0.247 122.439 122.820 -0.224 0.000 1.929 404 A HA 0.015 4.335 4.320 0.000 0.000 0.216 404 A C 2.351 179.796 177.584 -0.232 0.000 1.176 404 A CA 1.930 53.844 52.037 -0.205 0.000 0.628 404 A CB -0.741 18.125 19.000 -0.222 0.000 0.816 404 A HN 0.473 nan 8.150 nan 0.000 0.444 405 V N -0.028 119.696 119.914 -0.317 0.000 2.343 405 V HA -0.256 3.864 4.120 0.000 0.000 0.247 405 V C 3.065 178.824 176.094 -0.559 0.000 1.051 405 V CA 1.862 63.876 62.300 -0.477 0.000 1.036 405 V CB -1.230 30.289 31.823 -0.506 0.000 0.654 405 V HN 0.615 nan 8.190 nan 0.000 0.451 406 A N -0.027 122.590 122.820 -0.338 0.000 1.873 406 A HA -0.219 4.101 4.320 0.000 0.000 0.218 406 A C 2.413 179.938 177.584 -0.098 0.000 1.193 406 A CA 2.441 54.370 52.037 -0.179 0.000 0.629 406 A CB -0.942 17.993 19.000 -0.109 0.000 0.826 406 A HN 0.319 nan 8.150 nan 0.000 0.447 407 V N 0.221 120.075 119.914 -0.099 0.000 2.250 407 V HA -0.373 3.747 4.120 0.000 0.000 0.250 407 V C 2.510 178.600 176.094 -0.005 0.000 1.060 407 V CA 2.654 64.928 62.300 -0.043 0.000 1.030 407 V CB -0.821 30.972 31.823 -0.050 0.000 0.643 407 V HN 0.600 nan 8.190 nan 0.000 0.445 408 K N -0.815 119.561 120.400 -0.040 0.000 2.063 408 K HA -0.170 4.150 4.320 0.000 0.000 0.208 408 K C 2.040 178.768 176.600 0.213 0.000 1.048 408 K CA 1.645 57.958 56.287 0.043 0.000 0.928 408 K CB -0.318 32.175 32.500 -0.010 0.000 0.713 408 K HN 0.338 nan 8.250 nan 0.000 0.442 409 F N 0.369 120.313 119.950 -0.010 0.000 2.325 409 F HA -0.085 4.442 4.527 0.000 0.000 0.299 409 F C 2.131 177.904 175.800 -0.045 0.000 1.090 409 F CA 0.418 58.405 58.000 -0.021 0.000 1.392 409 F CB -0.645 38.341 39.000 -0.023 0.000 1.053 409 F HN -0.220 nan 8.300 nan 0.000 0.521 410 V N -0.432 119.558 119.914 0.127 0.000 2.649 410 V HA -0.167 3.953 4.120 0.000 0.000 0.248 410 V C 2.377 178.467 176.094 -0.007 0.000 1.054 410 V CA 0.899 63.186 62.300 -0.022 0.000 1.073 410 V CB -0.423 31.346 31.823 -0.090 0.000 0.699 410 V HN 0.210 nan 8.190 nan 0.000 0.463 411 L N 1.041 122.306 121.223 0.069 0.000 2.109 411 L HA -0.103 4.237 4.340 0.000 0.000 0.207 411 L C 2.000 178.919 176.870 0.081 0.000 1.086 411 L CA 1.739 56.635 54.840 0.094 0.000 0.760 411 L CB -0.496 41.617 42.059 0.089 0.000 0.910 411 L HN 0.555 nan 8.230 nan 0.000 0.437 412 D N -1.282 119.168 120.400 0.084 0.000 2.340 412 D HA 0.095 4.735 4.640 0.000 0.000 0.217 412 D C 1.364 177.677 176.300 0.021 0.000 1.081 412 D CA 0.605 54.640 54.000 0.059 0.000 0.842 412 D CB 0.417 41.261 40.800 0.073 0.000 0.934 412 D HN 0.219 nan 8.370 nan 0.000 0.511 413 G N -0.377 108.429 108.800 0.011 0.000 2.176 413 G HA2 -0.375 3.585 3.960 0.000 0.000 0.253 413 G HA3 -0.375 3.585 3.960 0.000 0.000 0.253 413 G C 1.255 176.115 174.900 -0.067 0.000 0.979 413 G CA 0.642 45.726 45.100 -0.026 0.000 0.641 413 G HN 0.346 nan 8.290 nan 0.000 0.530 414 T N 0.254 114.746 114.554 -0.103 0.000 2.803 414 T HA 0.068 4.418 4.350 0.000 0.000 0.269 414 T C 1.230 175.830 174.700 -0.168 0.000 1.052 414 T CA 1.315 63.264 62.100 -0.251 0.000 1.136 414 T CB 0.094 68.560 68.868 -0.670 0.000 0.864 414 T HN 0.496 nan 8.240 nan 0.000 0.467 415 I N 1.656 122.189 120.570 -0.061 0.000 2.354 415 I HA 0.208 4.378 4.170 0.000 0.000 0.286 415 I C 0.640 176.717 176.117 -0.067 0.000 1.007 415 I CA -0.349 60.930 61.300 -0.035 0.000 1.167 415 I CB 1.800 39.816 38.000 0.025 0.000 1.320 415 I HN 0.093 nan 8.210 nan 0.000 0.458 416 S N 1.831 117.492 115.700 -0.066 0.000 2.604 416 S HA 0.180 4.650 4.470 0.000 0.000 0.235 416 S C 0.324 174.893 174.600 -0.053 0.000 1.043 416 S CA -0.513 57.648 58.200 -0.065 0.000 0.997 416 S CB 0.113 63.285 63.200 -0.047 0.000 0.956 416 S HN 0.483 nan 8.310 nan 0.000 0.535 417 D N 3.494 123.865 120.400 -0.047 0.000 2.458 417 D HA 0.139 4.779 4.640 0.000 0.000 0.243 417 D C 0.263 176.542 176.300 -0.035 0.000 1.146 417 D CA 0.459 54.439 54.000 -0.034 0.000 0.877 417 D CB 0.669 41.450 40.800 -0.031 0.000 1.176 417 D HN 0.319 nan 8.370 nan 0.000 0.461 418 R N 1.173 121.664 120.500 -0.016 0.000 2.607 418 R HA 0.680 5.020 4.340 0.000 0.000 0.261 418 R C 0.863 177.163 176.300 -0.001 0.000 1.051 418 R CA -0.711 55.389 56.100 -0.001 0.000 1.110 418 R CB 0.796 31.111 30.300 0.025 0.000 1.158 418 R HN 0.662 nan 8.270 nan 0.000 0.543 419 G N -0.502 108.304 108.800 0.011 0.000 2.500 419 G HA2 -0.226 3.734 3.960 0.000 0.000 0.209 419 G HA3 -0.226 3.734 3.960 0.000 0.000 0.209 419 G C -1.201 173.695 174.900 -0.007 0.000 1.283 419 G CA -0.616 44.486 45.100 0.003 0.000 0.960 419 G HN 0.394 nan 8.290 nan 0.000 0.528 420 V N 1.704 121.609 119.914 -0.014 0.000 2.353 420 V HA 0.540 4.660 4.120 0.000 0.000 0.264 420 V C 0.815 176.891 176.094 -0.030 0.000 1.049 420 V CA -0.010 62.273 62.300 -0.027 0.000 0.896 420 V CB 0.091 31.898 31.823 -0.026 0.000 1.025 420 V HN 0.639 nan 8.190 nan 0.000 0.475 421 L N 4.030 125.232 121.223 -0.035 0.000 2.304 421 L HA 1.042 5.382 4.340 0.000 0.000 0.268 421 L C 0.128 176.978 176.870 -0.033 0.000 1.010 421 L CA -0.720 54.101 54.840 -0.033 0.000 0.813 421 L CB 1.732 43.773 42.059 -0.030 0.000 1.315 421 L HN 0.604 nan 8.230 nan 0.000 0.445 422 A N 0.029 122.830 122.820 -0.031 0.000 2.594 422 A HA 0.796 5.116 4.320 0.000 0.000 0.291 422 A C -2.757 174.812 177.584 -0.024 0.000 1.105 422 A CA -1.360 50.661 52.037 -0.026 0.000 0.694 422 A CB 1.654 20.625 19.000 -0.047 0.000 1.291 422 A HN 0.451 nan 8.150 nan 0.000 0.410 423 P HA 0.263 nan 4.420 nan 0.000 0.247 423 P C -0.139 177.152 177.300 -0.015 0.000 1.756 423 P CA 0.206 63.316 63.100 0.017 0.000 1.117 423 P CB 0.123 31.872 31.700 0.081 0.000 1.869 424 M N 0.921 120.500 119.600 -0.035 0.000 2.347 424 M HA 0.209 4.689 4.480 0.000 0.000 0.302 424 M C -0.117 176.165 176.300 -0.030 0.000 1.051 424 M CA -0.004 55.275 55.300 -0.035 0.000 0.988 424 M CB -0.635 31.933 32.600 -0.053 0.000 1.475 424 M HN 0.214 nan 8.290 nan 0.000 0.530 425 N N -1.837 116.843 118.700 -0.034 0.000 2.396 425 N HA 0.239 4.979 4.740 0.000 0.000 0.275 425 N C 0.454 175.938 175.510 -0.044 0.000 1.218 425 N CA -0.176 52.851 53.050 -0.039 0.000 0.812 425 N CB 0.717 39.185 38.487 -0.033 0.000 1.592 425 N HN -0.099 nan 8.380 nan 0.000 0.480 426 S N 0.263 115.933 115.700 -0.051 0.000 2.402 426 S HA -0.314 4.156 4.470 0.000 0.000 0.233 426 S C 1.476 176.049 174.600 -0.046 0.000 1.030 426 S CA 1.302 59.469 58.200 -0.055 0.000 1.003 426 S CB -0.392 62.775 63.200 -0.056 0.000 0.813 426 S HN 0.696 nan 8.310 nan 0.000 0.477 427 K N 0.841 121.216 120.400 -0.041 0.000 2.097 427 K HA 0.002 4.322 4.320 0.000 0.000 0.206 427 K C 1.962 178.539 176.600 -0.039 0.000 1.049 427 K CA 1.682 57.943 56.287 -0.043 0.000 0.933 427 K CB -0.220 32.255 32.500 -0.041 0.000 0.717 427 K HN 0.540 nan 8.250 nan 0.000 0.442 428 I N 0.645 121.201 120.570 -0.023 0.000 2.628 428 I HA -0.149 4.021 4.170 0.000 0.000 0.255 428 I C 1.513 177.645 176.117 0.027 0.000 1.119 428 I CA 0.311 61.612 61.300 0.002 0.000 1.448 428 I CB -0.197 37.806 38.000 0.005 0.000 1.133 428 I HN 0.132 nan 8.210 nan 0.000 0.438 429 N N 1.141 119.840 118.700 -0.001 0.000 2.142 429 N HA -0.160 4.580 4.740 0.000 0.000 0.186 429 N C 1.375 176.877 175.510 -0.013 0.000 1.023 429 N CA 1.278 54.323 53.050 -0.009 0.000 0.852 429 N CB -0.458 37.999 38.487 -0.050 0.000 0.998 429 N HN 0.218 nan 8.380 nan 0.000 0.424 430 D N 0.526 120.907 120.400 -0.030 0.000 2.092 430 D HA -0.090 4.550 4.640 0.000 0.000 0.193 430 D C -0.638 175.673 176.300 0.017 0.000 0.994 430 D CA 1.231 55.213 54.000 -0.030 0.000 0.828 430 D CB -1.523 39.251 40.800 -0.044 0.000 0.963 430 D HN 0.283 nan 8.370 nan 0.000 0.450 431 P HA -0.073 nan 4.420 nan 0.000 0.216 431 P C 1.765 179.293 177.300 0.380 0.000 1.150 431 P CA 0.773 63.909 63.100 0.059 0.000 0.837 431 P CB 0.018 31.602 31.700 -0.193 0.000 0.786 432 L N -2.020 119.409 121.223 0.343 0.000 1.994 432 L HA -0.168 4.173 4.340 0.000 0.000 0.208 432 L C 2.608 179.566 176.870 0.146 0.000 1.071 432 L CA 1.640 56.634 54.840 0.257 0.000 0.745 432 L CB -0.773 41.365 42.059 0.131 0.000 0.892 432 L HN -0.019 nan 8.230 nan 0.000 0.431 433 M N -0.384 119.263 119.600 0.079 0.000 2.117 433 M HA -0.260 4.220 4.480 0.000 0.000 0.262 433 M C 2.421 178.788 176.300 0.112 0.000 1.065 433 M CA 1.778 57.110 55.300 0.054 0.000 1.114 433 M CB -0.323 32.215 32.600 -0.103 0.000 1.361 433 M HN 0.150 nan 8.290 nan 0.000 0.408 434 K N 0.509 120.972 120.400 0.104 0.000 2.009 434 K HA -0.262 4.058 4.320 0.000 0.000 0.210 434 K C 1.822 178.507 176.600 0.141 0.000 1.049 434 K CA 2.055 58.407 56.287 0.107 0.000 0.929 434 K CB -0.091 32.459 32.500 0.082 0.000 0.714 434 K HN 0.118 nan 8.250 nan 0.000 0.440 435 E N 0.635 120.958 120.200 0.205 0.000 2.106 435 E HA -0.131 4.219 4.350 0.000 0.000 0.192 435 E C 1.915 178.650 176.600 0.225 0.000 0.984 435 E CA 1.114 57.645 56.400 0.218 0.000 0.806 435 E CB -0.095 29.789 29.700 0.306 0.000 0.750 435 E HN 0.385 nan 8.360 nan 0.000 0.458 436 L N 0.138 121.487 121.223 0.211 0.000 2.109 436 L HA -0.086 4.254 4.340 0.000 0.000 0.207 436 L C 2.606 179.608 176.870 0.220 0.000 1.086 436 L CA 1.341 56.325 54.840 0.241 0.000 0.760 436 L CB -0.346 41.801 42.059 0.146 0.000 0.910 436 L HN 0.124 nan 8.230 nan 0.000 0.437 437 K N 0.534 121.039 120.400 0.175 0.000 2.005 437 K HA -0.142 4.178 4.320 0.000 0.000 0.206 437 K C 1.926 178.581 176.600 0.093 0.000 1.044 437 K CA 1.271 57.643 56.287 0.142 0.000 0.942 437 K CB 0.040 32.632 32.500 0.153 0.000 0.727 437 K HN 0.219 nan 8.250 nan 0.000 0.439 438 E N 0.321 120.563 120.200 0.071 0.000 2.072 438 E HA -0.184 4.166 4.350 0.000 0.000 0.191 438 E C 1.958 178.533 176.600 -0.042 0.000 0.985 438 E CA 1.156 57.569 56.400 0.022 0.000 0.801 438 E CB 0.106 29.820 29.700 0.024 0.000 0.750 438 E HN 0.232 nan 8.360 nan 0.000 0.452 439 K N -0.484 119.856 120.400 -0.100 0.000 2.284 439 K HA -0.018 4.302 4.320 0.000 0.000 0.198 439 K C 0.597 176.848 176.600 -0.581 0.000 1.048 439 K CA 0.626 56.694 56.287 -0.366 0.000 0.987 439 K CB 0.399 32.583 32.500 -0.526 0.000 0.800 439 K HN 0.091 nan 8.250 nan 0.000 0.486 440 Y N -1.352 118.963 120.300 0.025 0.000 2.563 440 Y HA 0.294 4.844 4.550 0.000 0.000 0.250 440 Y C 1.041 176.956 175.900 0.026 0.000 1.126 440 Y CA -0.050 58.062 58.100 0.021 0.000 1.231 440 Y CB 1.466 39.928 38.460 0.004 0.000 1.288 440 Y HN 0.178 nan 8.280 nan 0.000 0.537 441 G N 1.315 110.193 108.800 0.130 0.000 2.196 441 G HA2 -0.338 3.622 3.960 0.000 0.000 0.268 441 G HA3 -0.338 3.622 3.960 0.000 0.000 0.268 441 G C 0.172 175.129 174.900 0.096 0.000 0.975 441 G CA 0.352 45.509 45.100 0.096 0.000 0.648 441 G HN 0.352 nan 8.290 nan 0.000 0.538 442 I N 1.739 122.385 120.570 0.127 0.000 2.436 442 I HA 0.467 4.637 4.170 0.000 0.000 0.289 442 I C 0.588 176.756 176.117 0.085 0.000 1.083 442 I CA 0.300 61.649 61.300 0.082 0.000 1.372 442 I CB 0.471 38.513 38.000 0.069 0.000 1.408 442 I HN 0.543 nan 8.210 nan 0.000 0.516 443 E N 4.913 125.110 120.200 -0.004 0.000 2.409 443 E HA 0.458 4.808 4.350 0.000 0.000 0.280 443 E C -1.859 174.517 176.600 -0.374 0.000 1.079 443 E CA -0.994 55.338 56.400 -0.114 0.000 0.840 443 E CB 1.386 31.096 29.700 0.016 0.000 1.309 443 E HN 0.387 nan 8.360 nan 0.000 0.447 444 C N 0.881 119.629 119.300 -0.919 0.000 2.376 444 C HA 0.544 5.004 4.460 0.000 0.000 0.335 444 C C -0.447 174.331 174.990 -0.354 0.000 1.229 444 C CA -0.558 58.059 59.018 -0.668 0.000 1.867 444 C CB 0.590 27.802 27.740 -0.879 0.000 2.319 444 C HN 0.505 nan 8.230 nan 0.000 0.515 445 K N 2.160 122.483 120.400 -0.130 0.000 2.185 445 K HA 0.393 4.713 4.320 0.000 0.000 0.269 445 K C -0.368 176.259 176.600 0.045 0.000 0.987 445 K CA -0.172 56.105 56.287 -0.016 0.000 0.865 445 K CB 1.468 33.979 32.500 0.017 0.000 1.090 445 K HN 0.669 nan 8.250 nan 0.000 0.450 446 E N 2.272 122.518 120.200 0.077 0.000 2.277 446 E HA 0.223 4.573 4.350 0.000 0.000 0.274 446 E C -0.733 175.924 176.600 0.095 0.000 1.022 446 E CA -0.422 56.042 56.400 0.107 0.000 0.853 446 E CB 1.552 31.313 29.700 0.102 0.000 1.086 446 E HN 0.296 nan 8.360 nan 0.000 0.397 447 K N 1.433 121.899 120.400 0.111 0.000 2.542 447 K HA 0.356 4.676 4.320 0.000 0.000 0.259 447 K C -1.596 175.067 176.600 0.104 0.000 0.932 447 K CA -0.604 55.743 56.287 0.101 0.000 0.820 447 K CB 1.763 34.332 32.500 0.114 0.000 1.345 447 K HN 0.265 nan 8.250 nan 0.000 0.432 448 V N 2.762 122.727 119.914 0.085 0.000 2.713 448 V HA 0.619 4.739 4.120 0.000 0.000 0.307 448 V C -0.455 175.687 176.094 0.080 0.000 1.052 448 V CA -0.674 61.674 62.300 0.080 0.000 0.967 448 V CB 1.609 33.467 31.823 0.059 0.000 1.019 448 V HN 0.560 nan 8.190 nan 0.000 0.459 449 V N 1.094 121.055 119.914 0.079 0.000 3.049 449 V HA 0.758 4.878 4.120 0.000 0.000 0.309 449 V C 0.369 176.499 176.094 0.059 0.000 1.148 449 V CA -0.571 61.772 62.300 0.071 0.000 0.990 449 V CB 1.888 33.759 31.823 0.080 0.000 1.039 449 V HN 1.124 nan 8.190 nan 0.000 0.430 450 A N 0.000 122.848 122.820 0.047 0.000 2.254 450 A HA 0.000 4.320 4.320 0.000 0.000 0.244 450 A CA 0.000 52.060 52.037 0.039 0.000 0.836 450 A CB 0.000 19.017 19.000 0.029 0.000 0.831 450 A HN 0.000 nan 8.150 nan 0.000 0.486