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_A DATA FIRST_RESID 2 DATA SEQUENCE ATKSVLMLGS GFVTRPTLDV LTDSGIKVTV ACRTLESAKK LSAGVQHSTP DATA SEQUENCE ISLDVNDDAA LDAEVAKHDL VISLIPYTFH ATVIKSAIRQ KKHVVTTSYV DATA SEQUENCE SPAMMELDQA AKDAGITVMN EIGLDPGIDH LYAIKTIEEV HAAGGKIKTF DATA SEQUENCE LSYCGGLPAP ESSDNPLGYK FSWSSRGVLL ALRNAASFYK DGKVTNVAGP DATA SEQUENCE ELMATAKPYF IYPGFAFVAY PNRDSTPYKE RYQIPEADNI VRGTLRYQGF DATA SEQUENCE PQFIKVLVDI GFLSDEEQPF LKEAIPWKEA TQKIVKASSA SEQDIVSTIV DATA SEQUENCE SNATFESTEE QKRIVAGLKW LGIFSDKKIT PRGNALDTLC ATLEEKMQFE DATA SEQUENCE EGERDLVMLQ HKFEIENKDG SRETRTSSLC EYGAPIGSGG YSAMAKLVGV DATA SEQUENCE PCAVAVKFVL DGTISDRGVL APMNSKINDP LMKELKEKYG IECKEKVVA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.592 177.584 0.013 0.000 1.274 2 A CA 0.000 52.046 52.037 0.015 0.000 0.836 2 A CB 0.000 19.013 19.000 0.021 0.000 0.831 3 T N 2.929 117.486 114.554 0.004 0.000 2.777 3 T HA 0.095 4.445 4.350 0.000 0.000 0.273 3 T C 0.279 174.985 174.700 0.010 0.000 1.016 3 T CA 1.320 63.418 62.100 -0.002 0.000 1.156 3 T CB -0.265 68.602 68.868 -0.003 0.000 1.019 3 T HN 0.638 nan 8.240 nan 0.000 0.503 4 K N 1.300 121.707 120.400 0.013 0.000 2.495 4 K HA 0.659 4.979 4.320 0.000 0.000 0.268 4 K C -0.710 175.919 176.600 0.048 0.000 1.008 4 K CA -0.970 55.337 56.287 0.033 0.000 0.882 4 K CB 2.103 34.628 32.500 0.043 0.000 1.443 4 K HN 0.619 nan 8.250 nan 0.000 0.447 5 S N -0.455 115.297 115.700 0.087 0.000 2.599 5 S HA 0.773 5.243 4.470 0.000 0.000 0.287 5 S C -1.020 173.663 174.600 0.139 0.000 1.105 5 S CA -0.693 57.594 58.200 0.145 0.000 0.899 5 S CB 1.747 65.111 63.200 0.273 0.000 1.100 5 S HN 0.218 nan 8.310 nan 0.000 0.482 6 V N 1.744 121.681 119.914 0.038 0.000 2.841 6 V HA 0.571 4.692 4.120 0.000 0.000 0.310 6 V C -1.217 174.674 176.094 -0.340 0.000 1.090 6 V CA -0.799 61.455 62.300 -0.075 0.000 0.930 6 V CB 1.795 33.594 31.823 -0.040 0.000 1.014 6 V HN 0.931 nan 8.190 nan 0.000 0.425 7 L N 4.977 125.986 121.223 -0.358 0.000 2.262 7 L HA 0.611 4.951 4.340 0.000 0.000 0.288 7 L C -0.339 176.426 176.870 -0.175 0.000 1.035 7 L CA 0.083 54.681 54.840 -0.402 0.000 0.820 7 L CB 0.930 42.817 42.059 -0.286 0.000 1.204 7 L HN 0.802 nan 8.230 nan 0.000 0.424 8 M N 6.532 126.043 119.600 -0.148 0.000 2.047 8 M HA 0.376 4.856 4.480 0.000 0.000 0.342 8 M C -1.252 175.004 176.300 -0.074 0.000 1.058 8 M CA -0.526 54.721 55.300 -0.088 0.000 0.991 8 M CB 0.586 33.141 32.600 -0.075 0.000 1.474 8 M HN 0.564 nan 8.290 nan 0.000 0.419 9 L N 6.020 127.209 121.223 -0.056 0.000 2.404 9 L HA 0.325 4.665 4.340 0.000 0.000 0.277 9 L C 1.049 177.885 176.870 -0.056 0.000 1.184 9 L CA -0.595 54.209 54.840 -0.060 0.000 1.013 9 L CB -0.608 41.422 42.059 -0.048 0.000 1.318 9 L HN 0.800 nan 8.230 nan 0.000 0.435 10 G N 0.695 109.457 108.800 -0.063 0.000 2.664 10 G HA2 0.176 4.136 3.960 0.000 0.000 0.242 10 G HA3 0.176 4.136 3.960 0.000 0.000 0.242 10 G C 0.556 175.420 174.900 -0.061 0.000 1.225 10 G CA -0.100 44.965 45.100 -0.058 0.000 0.849 10 G HN 0.525 nan 8.290 nan 0.000 0.581 11 S N -0.713 114.958 115.700 -0.049 0.000 2.874 11 S HA 0.478 4.948 4.470 0.000 0.000 0.257 11 S C 0.657 175.245 174.600 -0.019 0.000 0.975 11 S CA 1.113 59.291 58.200 -0.037 0.000 1.326 11 S CB -0.488 62.696 63.200 -0.026 0.000 1.215 11 S HN 2.109 nan 8.310 nan 0.000 0.679 12 G N 1.191 109.953 108.800 -0.063 0.000 2.217 12 G HA2 0.021 3.981 3.960 0.000 0.000 0.126 12 G HA3 0.021 3.981 3.960 0.000 0.000 0.126 12 G C -0.006 174.790 174.900 -0.174 0.000 1.293 12 G CA -0.054 44.947 45.100 -0.164 0.000 1.219 12 G HN 0.204 nan 8.290 nan 0.000 0.477 13 F N 1.601 121.562 119.950 0.018 0.000 2.102 13 F HA 0.015 4.542 4.527 0.000 0.000 0.298 13 F C 3.074 178.850 175.800 -0.039 0.000 1.105 13 F CA 2.153 60.159 58.000 0.010 0.000 1.239 13 F CB -1.184 37.837 39.000 0.034 0.000 0.991 13 F HN 0.470 nan 8.300 nan 0.000 0.474 14 V N -2.907 117.107 119.914 0.167 0.000 3.078 14 V HA -0.156 3.964 4.120 0.000 0.000 0.265 14 V C 1.802 177.864 176.094 -0.052 0.000 1.122 14 V CA 1.994 64.299 62.300 0.008 0.000 1.141 14 V CB -1.671 30.147 31.823 -0.009 0.000 0.735 14 V HN 0.374 nan 8.190 nan 0.000 0.498 15 T N 0.253 114.790 114.554 -0.028 0.000 2.821 15 T HA -0.130 4.221 4.350 0.000 0.000 0.267 15 T C 1.945 176.606 174.700 -0.065 0.000 1.046 15 T CA 1.891 63.959 62.100 -0.053 0.000 1.139 15 T CB -0.299 68.538 68.868 -0.051 0.000 0.871 15 T HN 0.563 nan 8.240 nan 0.000 0.454 16 R N 1.049 121.518 120.500 -0.052 0.000 2.080 16 R HA -0.095 4.245 4.340 0.000 0.000 0.236 16 R C -0.797 175.453 176.300 -0.083 0.000 1.137 16 R CA 1.589 57.678 56.100 -0.017 0.000 0.943 16 R CB -1.111 29.237 30.300 0.080 0.000 0.846 16 R HN 0.283 nan 8.270 nan 0.000 0.431 17 P HA -0.094 nan 4.420 nan 0.000 0.216 17 P C 0.918 178.068 177.300 -0.250 0.000 1.150 17 P CA 1.788 64.529 63.100 -0.598 0.000 0.837 17 P CB -0.074 31.056 31.700 -0.950 0.000 0.786 18 T N -0.207 114.230 114.554 -0.195 0.000 2.746 18 T HA -0.147 4.203 4.350 0.000 0.000 0.267 18 T C 1.684 176.342 174.700 -0.071 0.000 1.039 18 T CA 1.021 63.042 62.100 -0.132 0.000 1.142 18 T CB -0.948 67.853 68.868 -0.112 0.000 0.866 18 T HN 0.009 nan 8.240 nan 0.000 0.444 19 L N 1.610 122.805 121.223 -0.047 0.000 2.017 19 L HA -0.072 4.268 4.340 0.000 0.000 0.208 19 L C 1.860 178.746 176.870 0.026 0.000 1.073 19 L CA 1.885 56.720 54.840 -0.009 0.000 0.745 19 L CB -0.751 41.307 42.059 -0.002 0.000 0.894 19 L HN 0.048 nan 8.230 nan 0.000 0.432 20 D N -0.754 119.677 120.400 0.052 0.000 2.104 20 D HA -0.187 4.453 4.640 0.000 0.000 0.194 20 D C 2.342 178.699 176.300 0.095 0.000 0.994 20 D CA 1.753 55.816 54.000 0.105 0.000 0.830 20 D CB -0.479 40.444 40.800 0.205 0.000 0.959 20 D HN 0.260 nan 8.370 nan 0.000 0.452 21 V N 0.892 120.846 119.914 0.067 0.000 2.295 21 V HA -0.214 3.906 4.120 0.000 0.000 0.246 21 V C 2.628 178.752 176.094 0.050 0.000 1.049 21 V CA 1.198 63.542 62.300 0.072 0.000 1.024 21 V CB -0.471 31.355 31.823 0.005 0.000 0.648 21 V HN 0.204 nan 8.190 nan 0.000 0.447 22 L N 0.398 121.631 121.223 0.016 0.000 2.017 22 L HA -0.177 4.163 4.340 0.000 0.000 0.208 22 L C 2.851 179.734 176.870 0.022 0.000 1.073 22 L CA 2.219 57.064 54.840 0.009 0.000 0.745 22 L CB -1.231 40.823 42.059 -0.008 0.000 0.894 22 L HN 0.590 nan 8.230 nan 0.000 0.432 23 T N -4.170 110.411 114.554 0.046 0.000 2.867 23 T HA -0.173 4.178 4.350 0.000 0.000 0.268 23 T C 1.471 176.226 174.700 0.092 0.000 1.057 23 T CA 1.239 63.388 62.100 0.081 0.000 1.136 23 T CB -0.362 68.585 68.868 0.131 0.000 0.874 23 T HN 0.169 nan 8.240 nan 0.000 0.466 24 D N 1.010 121.462 120.400 0.087 0.000 2.310 24 D HA 0.025 4.665 4.640 0.000 0.000 0.212 24 D C 1.851 178.184 176.300 0.056 0.000 0.965 24 D CA 0.688 54.740 54.000 0.086 0.000 0.879 24 D CB -0.232 40.625 40.800 0.094 0.000 0.921 24 D HN 0.500 nan 8.370 nan 0.000 0.510 25 S N -1.262 114.459 115.700 0.035 0.000 2.577 25 S HA 0.299 4.769 4.470 0.000 0.000 0.219 25 S C 1.431 176.013 174.600 -0.031 0.000 0.962 25 S CA 0.731 58.941 58.200 0.017 0.000 0.921 25 S CB -0.066 63.152 63.200 0.030 0.000 0.789 25 S HN 0.333 nan 8.310 nan 0.000 0.497 26 G N 1.093 109.838 108.800 -0.091 0.000 2.176 26 G HA2 -0.226 3.734 3.960 0.000 0.000 0.253 26 G HA3 -0.226 3.734 3.960 0.000 0.000 0.253 26 G C 0.100 174.845 174.900 -0.258 0.000 0.979 26 G CA 0.262 45.220 45.100 -0.238 0.000 0.641 26 G HN 0.557 nan 8.290 nan 0.000 0.530 27 I N 1.134 121.626 120.570 -0.130 0.000 2.529 27 I HA 0.242 4.412 4.170 0.000 0.000 0.284 27 I C 0.770 176.851 176.117 -0.059 0.000 1.082 27 I CA -0.130 61.127 61.300 -0.071 0.000 1.406 27 I CB 0.871 38.861 38.000 -0.018 0.000 1.405 27 I HN -0.061 nan 8.210 nan 0.000 0.548 28 K N 5.257 125.650 120.400 -0.012 0.000 2.258 28 K HA 0.499 4.819 4.320 0.000 0.000 0.284 28 K C -1.047 175.589 176.600 0.060 0.000 1.051 28 K CA -0.488 55.834 56.287 0.059 0.000 0.923 28 K CB 1.638 34.194 32.500 0.092 0.000 1.046 28 K HN 0.318 nan 8.250 nan 0.000 0.474 29 V N 2.620 122.567 119.914 0.054 0.000 2.448 29 V HA 0.195 4.315 4.120 0.000 0.000 0.295 29 V C -0.121 175.964 176.094 -0.016 0.000 1.025 29 V CA -0.836 61.462 62.300 -0.004 0.000 0.859 29 V CB 1.879 33.696 31.823 -0.010 0.000 0.988 29 V HN 0.720 nan 8.190 nan 0.000 0.431 30 T N 4.441 118.934 114.554 -0.100 0.000 2.733 30 T HA 0.394 4.744 4.350 0.000 0.000 0.294 30 T C -0.103 174.537 174.700 -0.100 0.000 0.956 30 T CA -0.203 61.849 62.100 -0.081 0.000 0.987 30 T CB 1.046 69.838 68.868 -0.127 0.000 0.920 30 T HN 0.392 nan 8.240 nan 0.000 0.470 31 V N 3.668 123.552 119.914 -0.051 0.000 2.353 31 V HA 0.589 4.710 4.120 0.000 0.000 0.264 31 V C 0.466 176.531 176.094 -0.049 0.000 1.049 31 V CA -0.876 61.393 62.300 -0.052 0.000 0.896 31 V CB 0.413 32.214 31.823 -0.036 0.000 1.025 31 V HN 1.002 nan 8.190 nan 0.000 0.475 32 A N 4.880 127.664 122.820 -0.060 0.000 2.288 32 A HA 0.741 5.061 4.320 0.000 0.000 0.320 32 A C -0.248 177.298 177.584 -0.064 0.000 1.217 32 A CA -0.310 51.694 52.037 -0.055 0.000 0.840 32 A CB 0.760 19.727 19.000 -0.055 0.000 1.179 32 A HN 0.825 nan 8.150 nan 0.000 0.504 33 C N 0.564 119.828 119.300 -0.060 0.000 2.973 33 C HA 0.551 5.011 4.460 0.000 0.000 0.329 33 C C 1.883 176.830 174.990 -0.072 0.000 1.327 33 C CA -0.651 58.325 59.018 -0.071 0.000 1.632 33 C CB 1.737 29.441 27.740 -0.059 0.000 2.098 33 C HN 1.127 nan 8.230 nan 0.000 0.469 34 R N 0.388 120.840 120.500 -0.080 0.000 2.189 34 R HA -0.040 4.300 4.340 0.000 0.000 0.223 34 R C 0.469 176.743 176.300 -0.044 0.000 1.092 34 R CA 1.502 57.559 56.100 -0.072 0.000 0.989 34 R CB -0.039 30.216 30.300 -0.074 0.000 0.876 34 R HN 0.909 nan 8.270 nan 0.000 0.457 35 T N -2.758 111.773 114.554 -0.038 0.000 2.881 35 T HA 0.177 4.528 4.350 0.000 0.000 0.290 35 T C 0.566 175.251 174.700 -0.025 0.000 1.000 35 T CA -0.926 61.159 62.100 -0.026 0.000 0.978 35 T CB 1.809 70.665 68.868 -0.020 0.000 0.997 35 T HN 0.048 nan 8.240 nan 0.000 0.443 36 L N 1.599 122.810 121.223 -0.019 0.000 2.187 36 L HA 0.029 4.369 4.340 0.000 0.000 0.213 36 L C 2.423 179.283 176.870 -0.016 0.000 1.100 36 L CA 1.811 56.642 54.840 -0.016 0.000 0.765 36 L CB -0.750 41.303 42.059 -0.010 0.000 0.904 36 L HN 0.883 nan 8.230 nan 0.000 0.437 37 E N -0.425 119.766 120.200 -0.015 0.000 2.023 37 E HA -0.253 4.097 4.350 0.000 0.000 0.196 37 E C 2.281 178.869 176.600 -0.020 0.000 1.003 37 E CA 1.678 58.070 56.400 -0.014 0.000 0.809 37 E CB -0.473 29.221 29.700 -0.011 0.000 0.755 37 E HN 0.552 nan 8.360 nan 0.000 0.449 38 S N -0.253 115.431 115.700 -0.026 0.000 2.382 38 S HA -0.120 4.350 4.470 0.000 0.000 0.228 38 S C 1.983 176.559 174.600 -0.041 0.000 1.027 38 S CA 1.465 59.643 58.200 -0.037 0.000 0.991 38 S CB -0.259 62.914 63.200 -0.045 0.000 0.823 38 S HN 0.393 nan 8.310 nan 0.000 0.469 39 A N 1.191 123.990 122.820 -0.036 0.000 1.902 39 A HA -0.107 4.213 4.320 0.000 0.000 0.217 39 A C 2.099 179.667 177.584 -0.026 0.000 1.181 39 A CA 1.909 53.926 52.037 -0.034 0.000 0.623 39 A CB -0.654 18.328 19.000 -0.031 0.000 0.818 39 A HN 0.629 nan 8.150 nan 0.000 0.443 40 K N -0.149 120.238 120.400 -0.021 0.000 2.148 40 K HA -0.102 4.218 4.320 0.000 0.000 0.204 40 K C 1.925 178.516 176.600 -0.016 0.000 1.050 40 K CA 1.431 57.709 56.287 -0.015 0.000 0.942 40 K CB -0.123 32.371 32.500 -0.011 0.000 0.724 40 K HN 0.438 nan 8.250 nan 0.000 0.446 41 K N 0.388 120.775 120.400 -0.021 0.000 2.097 41 K HA -0.085 4.235 4.320 0.000 0.000 0.205 41 K C 2.054 178.640 176.600 -0.023 0.000 1.050 41 K CA 1.112 57.386 56.287 -0.022 0.000 0.938 41 K CB -0.023 32.459 32.500 -0.030 0.000 0.718 41 K HN 0.164 nan 8.250 nan 0.000 0.442 42 L N 0.787 121.992 121.223 -0.031 0.000 2.072 42 L HA -0.137 4.203 4.340 0.000 0.000 0.205 42 L C 2.326 179.190 176.870 -0.010 0.000 1.079 42 L CA 1.269 56.093 54.840 -0.027 0.000 0.752 42 L CB -0.267 41.768 42.059 -0.040 0.000 0.906 42 L HN 0.220 nan 8.230 nan 0.000 0.436 43 S N -0.287 115.407 115.700 -0.010 0.000 2.562 43 S HA 0.162 4.632 4.470 0.000 0.000 0.221 43 S C 1.122 175.722 174.600 -0.000 0.000 0.975 43 S CA 0.041 58.240 58.200 -0.001 0.000 0.918 43 S CB -0.383 62.815 63.200 -0.003 0.000 0.772 43 S HN 0.222 nan 8.310 nan 0.000 0.531 44 A N 1.452 124.270 122.820 -0.003 0.000 2.532 44 A HA 0.435 4.755 4.320 0.000 0.000 0.269 44 A C 1.654 179.237 177.584 -0.001 0.000 1.079 44 A CA 0.434 52.469 52.037 -0.003 0.000 0.800 44 A CB -1.502 17.496 19.000 -0.004 0.000 1.000 44 A HN 1.598 nan 8.150 nan 0.000 0.522 45 G N 1.430 110.227 108.800 -0.005 0.000 2.212 45 G HA2 -0.229 3.731 3.960 0.000 0.000 0.266 45 G HA3 -0.229 3.731 3.960 0.000 0.000 0.266 45 G C 0.345 175.242 174.900 -0.006 0.000 0.978 45 G CA 0.272 45.367 45.100 -0.008 0.000 0.632 45 G HN 1.461 nan 8.290 nan 0.000 0.537 46 V N 3.518 123.434 119.914 0.003 0.000 2.415 46 V HA 0.315 4.435 4.120 0.000 0.000 0.267 46 V C 1.214 177.309 176.094 0.001 0.000 1.042 46 V CA 0.259 62.569 62.300 0.016 0.000 1.000 46 V CB 0.788 32.629 31.823 0.031 0.000 1.015 46 V HN 0.711 nan 8.190 nan 0.000 0.478 47 Q N 5.281 125.069 119.800 -0.019 0.000 2.333 47 Q HA -0.050 4.290 4.340 0.000 0.000 0.299 47 Q C 0.441 176.410 176.000 -0.052 0.000 1.067 47 Q CA 0.160 55.886 55.803 -0.129 0.000 0.943 47 Q CB 0.018 28.657 28.738 -0.164 0.000 1.233 47 Q HN 0.842 nan 8.270 nan 0.000 0.401 48 H N -1.126 117.956 119.070 0.019 0.000 3.211 48 H HA -0.164 4.392 4.556 0.000 0.000 0.240 48 H C -0.615 174.725 175.328 0.020 0.000 1.148 48 H CA 1.196 57.257 56.048 0.022 0.000 1.160 48 H CB -2.054 27.723 29.762 0.025 0.000 1.232 48 H HN 0.841 nan 8.280 nan 0.000 0.321 49 S N 0.098 115.844 115.700 0.078 0.000 2.525 49 S HA 0.640 5.110 4.470 0.000 0.000 0.290 49 S C 0.372 174.993 174.600 0.034 0.000 1.152 49 S CA -0.405 57.826 58.200 0.052 0.000 1.072 49 S CB 3.179 66.398 63.200 0.032 0.000 1.027 49 S HN 0.219 nan 8.310 nan 0.000 0.500 50 T N 4.680 119.253 114.554 0.031 0.000 2.930 50 T HA 0.479 4.829 4.350 0.000 0.000 0.313 50 T C -2.868 171.840 174.700 0.014 0.000 1.019 50 T CA -1.069 61.048 62.100 0.029 0.000 1.004 50 T CB 1.598 70.498 68.868 0.053 0.000 0.987 50 T HN 0.575 nan 8.240 nan 0.000 0.456 51 P HA 0.544 nan 4.420 nan 0.000 0.279 51 P C -0.678 176.622 177.300 -0.000 0.000 1.239 51 P CA -0.505 62.592 63.100 -0.004 0.000 0.789 51 P CB 0.916 32.612 31.700 -0.007 0.000 0.933 52 I N -1.748 118.818 120.570 -0.007 0.000 3.102 52 I HA 0.593 4.763 4.170 0.000 0.000 0.310 52 I C -1.048 175.061 176.117 -0.013 0.000 1.246 52 I CA -1.143 60.155 61.300 -0.002 0.000 0.979 52 I CB 2.243 40.248 38.000 0.010 0.000 1.267 52 I HN 0.156 nan 8.210 nan 0.000 0.451 53 S N 2.732 118.426 115.700 -0.010 0.000 2.475 53 S HA 0.844 5.314 4.470 0.000 0.000 0.298 53 S C -1.034 173.556 174.600 -0.017 0.000 1.119 53 S CA -0.455 57.734 58.200 -0.017 0.000 1.085 53 S CB 1.125 64.317 63.200 -0.012 0.000 1.028 53 S HN 0.620 nan 8.310 nan 0.000 0.489 54 L N 3.827 125.033 121.223 -0.029 0.000 2.472 54 L HA 0.600 4.941 4.340 0.000 0.000 0.260 54 L C -1.690 175.154 176.870 -0.043 0.000 0.963 54 L CA -0.327 54.497 54.840 -0.028 0.000 0.829 54 L CB 2.311 44.354 42.059 -0.027 0.000 1.348 54 L HN 0.625 nan 8.230 nan 0.000 0.408 55 D N 3.137 123.521 120.400 -0.027 0.000 2.467 55 D HA 0.256 4.896 4.640 0.000 0.000 0.220 55 D C 0.915 177.203 176.300 -0.021 0.000 1.103 55 D CA -0.152 53.831 54.000 -0.028 0.000 0.886 55 D CB 1.288 42.085 40.800 -0.004 0.000 1.025 55 D HN 0.372 nan 8.370 nan 0.000 0.514 56 V N 3.940 123.818 119.914 -0.061 0.000 2.469 56 V HA -0.237 3.883 4.120 0.000 0.000 0.251 56 V C 1.725 177.854 176.094 0.059 0.000 1.064 56 V CA 1.524 63.807 62.300 -0.029 0.000 1.066 56 V CB -0.662 31.083 31.823 -0.131 0.000 0.667 56 V HN 0.614 nan 8.190 nan 0.000 0.461 57 N N -0.086 118.664 118.700 0.082 0.000 2.575 57 N HA -0.067 4.673 4.740 0.000 0.000 0.192 57 N C 0.424 175.979 175.510 0.075 0.000 1.200 57 N CA 0.063 53.189 53.050 0.126 0.000 0.897 57 N CB 0.073 38.651 38.487 0.152 0.000 0.990 57 N HN 0.390 nan 8.380 nan 0.000 0.449 58 D N 0.429 120.860 120.400 0.052 0.000 2.462 58 D HA 0.058 4.698 4.640 0.000 0.000 0.249 58 D C -0.020 176.302 176.300 0.037 0.000 1.117 58 D CA -0.432 53.590 54.000 0.038 0.000 0.900 58 D CB 0.677 41.493 40.800 0.026 0.000 1.039 58 D HN -0.044 nan 8.370 nan 0.000 0.516 59 D N 2.408 122.832 120.400 0.040 0.000 2.191 59 D HA -0.244 4.396 4.640 0.000 0.000 0.190 59 D C 1.868 178.187 176.300 0.030 0.000 1.007 59 D CA 1.947 55.970 54.000 0.038 0.000 0.865 59 D CB 0.066 40.887 40.800 0.034 0.000 0.929 59 D HN 0.553 nan 8.370 nan 0.000 0.447 60 A N 0.477 123.312 122.820 0.025 0.000 1.873 60 A HA 0.036 4.356 4.320 0.000 0.000 0.215 60 A C 2.294 179.890 177.584 0.020 0.000 1.186 60 A CA 2.339 54.388 52.037 0.020 0.000 0.616 60 A CB -0.876 18.134 19.000 0.017 0.000 0.823 60 A HN 0.252 nan 8.150 nan 0.000 0.442 61 A N -0.599 122.233 122.820 0.021 0.000 1.902 61 A HA -0.012 4.308 4.320 0.000 0.000 0.217 61 A C 2.136 179.734 177.584 0.024 0.000 1.181 61 A CA 1.742 53.791 52.037 0.020 0.000 0.623 61 A CB -0.632 18.377 19.000 0.016 0.000 0.818 61 A HN 0.619 nan 8.150 nan 0.000 0.443 62 L N 0.278 121.517 121.223 0.027 0.000 1.994 62 L HA -0.164 4.176 4.340 0.000 0.000 0.208 62 L C 1.675 178.567 176.870 0.038 0.000 1.071 62 L CA 2.613 57.473 54.840 0.033 0.000 0.745 62 L CB -0.860 41.222 42.059 0.039 0.000 0.892 62 L HN 0.341 nan 8.230 nan 0.000 0.431 63 D N -0.174 120.246 120.400 0.033 0.000 2.149 63 D HA -0.182 4.459 4.640 0.000 0.000 0.198 63 D C 2.205 178.521 176.300 0.027 0.000 0.990 63 D CA 1.537 55.554 54.000 0.029 0.000 0.839 63 D CB -0.284 40.529 40.800 0.023 0.000 0.948 63 D HN 0.506 nan 8.370 nan 0.000 0.460 64 A N 0.533 123.368 122.820 0.024 0.000 1.877 64 A HA -0.219 4.101 4.320 0.000 0.000 0.216 64 A C 2.181 179.781 177.584 0.027 0.000 1.186 64 A CA 1.927 53.975 52.037 0.018 0.000 0.620 64 A CB -0.544 18.465 19.000 0.016 0.000 0.822 64 A HN 0.149 nan 8.150 nan 0.000 0.443 65 E N -0.296 119.934 120.200 0.051 0.000 2.072 65 E HA -0.072 4.278 4.350 0.000 0.000 0.190 65 E C 1.867 178.563 176.600 0.160 0.000 0.982 65 E CA 1.243 57.703 56.400 0.100 0.000 0.803 65 E CB -0.402 29.358 29.700 0.100 0.000 0.755 65 E HN 0.209 nan 8.360 nan 0.000 0.453 66 V N 1.091 121.073 119.914 0.113 0.000 2.324 66 V HA -0.326 3.795 4.120 0.000 0.000 0.250 66 V C 2.367 178.519 176.094 0.096 0.000 1.060 66 V CA 1.963 64.335 62.300 0.119 0.000 1.042 66 V CB -1.042 30.820 31.823 0.065 0.000 0.650 66 V HN 0.448 nan 8.190 nan 0.000 0.450 67 A N -0.397 122.446 122.820 0.038 0.000 2.024 67 A HA -0.232 4.088 4.320 0.000 0.000 0.220 67 A C 2.146 179.694 177.584 -0.061 0.000 1.164 67 A CA 1.756 53.789 52.037 -0.007 0.000 0.643 67 A CB -0.428 18.563 19.000 -0.014 0.000 0.806 67 A HN 0.609 nan 8.150 nan 0.000 0.451 68 K N -0.839 119.483 120.400 -0.129 0.000 2.525 68 K HA 0.080 4.401 4.320 0.000 0.000 0.192 68 K C -0.365 175.851 176.600 -0.641 0.000 1.029 68 K CA 0.420 56.483 56.287 -0.375 0.000 1.029 68 K CB -0.048 32.172 32.500 -0.467 0.000 0.814 68 K HN 0.744 nan 8.250 nan 0.000 0.503 69 H N -1.572 117.493 119.070 -0.008 0.000 2.941 69 H HA 0.189 4.746 4.556 0.000 0.000 0.344 69 H C 0.033 175.350 175.328 -0.018 0.000 1.235 69 H CA -0.902 55.142 56.048 -0.007 0.000 1.149 69 H CB 1.188 30.951 29.762 0.001 0.000 1.885 69 H HN -0.183 nan 8.280 nan 0.000 0.558 70 D N -0.114 120.363 120.400 0.128 0.000 2.213 70 D HA 0.052 4.692 4.640 0.000 0.000 0.205 70 D C 0.097 176.421 176.300 0.039 0.000 0.961 70 D CA 0.869 54.894 54.000 0.043 0.000 0.853 70 D CB 0.979 41.810 40.800 0.052 0.000 0.967 70 D HN 0.173 nan 8.370 nan 0.000 0.496 71 L N 0.158 121.431 121.223 0.084 0.000 2.506 71 L HA 0.360 4.700 4.340 0.000 0.000 0.257 71 L C -1.866 175.030 176.870 0.044 0.000 0.964 71 L CA -0.657 54.234 54.840 0.086 0.000 0.836 71 L CB 2.540 44.672 42.059 0.123 0.000 1.384 71 L HN -0.375 nan 8.230 nan 0.000 0.410 72 V N 4.647 124.584 119.914 0.037 0.000 2.448 72 V HA 0.472 4.592 4.120 0.000 0.000 0.295 72 V C -0.063 176.029 176.094 -0.003 0.000 1.025 72 V CA -0.351 61.951 62.300 0.004 0.000 0.859 72 V CB 1.586 33.421 31.823 0.019 0.000 0.988 72 V HN 0.509 nan 8.190 nan 0.000 0.431 73 I N 3.278 123.834 120.570 -0.024 0.000 2.312 73 I HA 0.329 4.499 4.170 0.000 0.000 0.290 73 I C 0.405 176.516 176.117 -0.011 0.000 1.008 73 I CA 0.030 61.314 61.300 -0.026 0.000 1.226 73 I CB 1.611 39.588 38.000 -0.038 0.000 1.371 73 I HN 0.560 nan 8.210 nan 0.000 0.468 74 S N 6.980 122.681 115.700 0.003 0.000 2.415 74 S HA 0.446 4.916 4.470 0.000 0.000 0.313 74 S C 0.627 175.315 174.600 0.147 0.000 1.067 74 S CA -0.551 57.700 58.200 0.086 0.000 1.099 74 S CB 0.208 63.507 63.200 0.165 0.000 0.991 74 S HN 0.584 nan 8.310 nan 0.000 0.491 75 L N 5.825 127.099 121.223 0.086 0.000 2.667 75 L HA 0.381 4.721 4.340 0.000 0.000 0.232 75 L C 0.738 177.644 176.870 0.059 0.000 1.138 75 L CA -0.111 54.772 54.840 0.071 0.000 0.921 75 L CB -0.233 41.831 42.059 0.007 0.000 1.180 75 L HN 0.661 nan 8.230 nan 0.000 0.487 76 I N -3.074 117.534 120.570 0.063 0.000 3.156 76 I HA 0.394 4.564 4.170 0.000 0.000 0.306 76 I C -2.059 174.046 176.117 -0.020 0.000 1.048 76 I CA -2.357 58.931 61.300 -0.019 0.000 1.207 76 I CB -0.398 37.522 38.000 -0.133 0.000 1.456 76 I HN -0.206 nan 8.210 nan 0.000 0.616 77 P HA -0.109 nan 4.420 nan 0.000 0.263 77 P C -0.061 177.013 177.300 -0.378 0.000 1.175 77 P CA 0.327 63.336 63.100 -0.151 0.000 0.761 77 P CB 0.074 31.715 31.700 -0.098 0.000 0.794 78 Y N 1.368 121.460 120.300 -0.347 0.000 2.348 78 Y HA -0.258 4.292 4.550 0.000 0.000 0.285 78 Y C 2.128 177.791 175.900 -0.395 0.000 1.173 78 Y CA 1.934 59.686 58.100 -0.580 0.000 1.263 78 Y CB -2.130 36.285 38.460 -0.074 0.000 0.974 78 Y HN 0.315 nan 8.280 nan 0.000 0.547 79 T N -0.118 114.096 114.554 -0.567 0.000 2.788 79 T HA -0.195 4.155 4.350 0.000 0.000 0.268 79 T C 1.155 175.643 174.700 -0.352 0.000 1.044 79 T CA 1.704 63.550 62.100 -0.424 0.000 1.139 79 T CB -0.639 67.820 68.868 -0.682 0.000 0.867 79 T HN 0.420 nan 8.240 nan 0.000 0.454 80 F N 0.420 120.263 119.950 -0.177 0.000 2.811 80 F HA 0.263 4.791 4.527 0.000 0.000 0.301 80 F C 2.115 177.959 175.800 0.073 0.000 1.151 80 F CA 0.126 58.096 58.000 -0.050 0.000 1.412 80 F CB -0.449 38.520 39.000 -0.051 0.000 1.113 80 F HN 0.391 nan 8.300 nan 0.000 0.579 81 H N -0.380 118.802 119.070 0.187 0.000 2.352 81 H HA -0.162 4.394 4.556 0.000 0.000 0.299 81 H C 2.406 177.799 175.328 0.109 0.000 1.097 81 H CA 0.746 56.882 56.048 0.146 0.000 1.311 81 H CB 0.041 29.894 29.762 0.152 0.000 1.377 81 H HN 0.317 nan 8.280 nan 0.000 0.504 82 A N 0.506 123.456 122.820 0.217 0.000 1.858 82 A HA -0.205 4.115 4.320 0.000 0.000 0.216 82 A C 2.439 180.093 177.584 0.117 0.000 1.190 82 A CA 2.111 54.228 52.037 0.133 0.000 0.617 82 A CB -1.037 18.017 19.000 0.091 0.000 0.827 82 A HN 0.359 nan 8.150 nan 0.000 0.443 83 T N -0.195 114.433 114.554 0.123 0.000 2.665 83 T HA -0.165 4.185 4.350 0.000 0.000 0.268 83 T C 1.875 176.652 174.700 0.127 0.000 1.035 83 T CA 1.825 63.998 62.100 0.121 0.000 1.151 83 T CB -0.525 68.440 68.868 0.160 0.000 0.862 83 T HN 0.163 nan 8.240 nan 0.000 0.438 84 V N 1.215 121.227 119.914 0.163 0.000 2.358 84 V HA -0.102 4.018 4.120 0.000 0.000 0.246 84 V C 2.356 178.508 176.094 0.096 0.000 1.047 84 V CA 1.407 63.788 62.300 0.134 0.000 1.035 84 V CB -0.587 31.336 31.823 0.167 0.000 0.658 84 V HN 0.507 nan 8.190 nan 0.000 0.452 85 I N -0.489 120.139 120.570 0.097 0.000 2.394 85 I HA -0.201 3.969 4.170 0.000 0.000 0.251 85 I C 2.444 178.597 176.117 0.060 0.000 1.136 85 I CA 1.343 62.685 61.300 0.069 0.000 1.425 85 I CB -0.415 37.623 38.000 0.064 0.000 1.079 85 I HN 0.281 nan 8.210 nan 0.000 0.425 86 K N 0.226 120.664 120.400 0.064 0.000 2.097 86 K HA -0.139 4.181 4.320 0.000 0.000 0.205 86 K C 2.373 179.001 176.600 0.046 0.000 1.050 86 K CA 1.466 57.784 56.287 0.051 0.000 0.938 86 K CB -0.194 32.337 32.500 0.051 0.000 0.718 86 K HN 0.148 nan 8.250 nan 0.000 0.442 87 S N 0.835 116.567 115.700 0.052 0.000 2.355 87 S HA -0.109 4.361 4.470 0.000 0.000 0.222 87 S C 2.097 176.720 174.600 0.039 0.000 1.031 87 S CA 1.151 59.378 58.200 0.045 0.000 0.993 87 S CB -0.178 63.053 63.200 0.052 0.000 0.859 87 S HN 0.358 nan 8.310 nan 0.000 0.453 88 A N 0.955 123.802 122.820 0.043 0.000 2.070 88 A HA 0.036 4.356 4.320 0.000 0.000 0.220 88 A C 2.030 179.632 177.584 0.030 0.000 1.159 88 A CA 1.275 53.335 52.037 0.038 0.000 0.656 88 A CB -0.654 18.375 19.000 0.047 0.000 0.800 88 A HN 0.652 nan 8.150 nan 0.000 0.453 89 I N -1.176 119.413 120.570 0.033 0.000 2.333 89 I HA -0.198 3.972 4.170 0.000 0.000 0.246 89 I C 2.674 178.802 176.117 0.019 0.000 1.106 89 I CA 1.005 62.322 61.300 0.028 0.000 1.411 89 I CB -0.273 37.745 38.000 0.031 0.000 1.082 89 I HN 0.271 nan 8.210 nan 0.000 0.420 90 R N 0.432 120.944 120.500 0.020 0.000 2.075 90 R HA -0.129 4.211 4.340 0.000 0.000 0.232 90 R C 1.980 178.285 176.300 0.008 0.000 1.126 90 R CA 0.959 57.068 56.100 0.015 0.000 0.963 90 R CB -0.215 30.096 30.300 0.017 0.000 0.858 90 R HN 0.315 nan 8.270 nan 0.000 0.435 91 Q N 0.779 120.583 119.800 0.008 0.000 2.425 91 Q HA 0.064 4.404 4.340 0.000 0.000 0.204 91 Q C -0.200 175.790 176.000 -0.017 0.000 0.933 91 Q CA 0.284 56.086 55.803 -0.002 0.000 0.939 91 Q CB 0.372 29.113 28.738 0.005 0.000 1.044 91 Q HN 0.247 nan 8.270 nan 0.000 0.513 92 K N 1.294 121.685 120.400 -0.014 0.000 3.419 92 K HA -0.139 4.181 4.320 0.000 0.000 0.272 92 K C -0.543 176.004 176.600 -0.088 0.000 0.973 92 K CA 0.570 56.837 56.287 -0.033 0.000 0.749 92 K CB -0.714 31.767 32.500 -0.033 0.000 1.403 92 K HN 0.003 nan 8.250 nan 0.000 0.456 93 K N 0.615 120.973 120.400 -0.069 0.000 2.328 93 K HA 0.395 4.715 4.320 0.000 0.000 0.246 93 K C 0.001 176.574 176.600 -0.044 0.000 0.955 93 K CA -0.749 55.469 56.287 -0.116 0.000 0.817 93 K CB 1.039 33.520 32.500 -0.031 0.000 1.208 93 K HN 0.244 nan 8.250 nan 0.000 0.432 94 H N -0.576 118.509 119.070 0.025 0.000 2.603 94 H HA 0.399 4.956 4.556 0.000 0.000 0.370 94 H C -0.109 175.226 175.328 0.011 0.000 1.225 94 H CA -0.767 55.292 56.048 0.018 0.000 1.410 94 H CB 1.064 30.838 29.762 0.021 0.000 1.495 94 H HN 0.046 nan 8.280 nan 0.000 0.602 95 V N 1.776 121.775 119.914 0.142 0.000 3.007 95 V HA 0.394 4.514 4.120 0.000 0.000 0.311 95 V C -0.835 175.265 176.094 0.011 0.000 1.120 95 V CA -0.768 61.565 62.300 0.054 0.000 0.980 95 V CB 2.407 34.246 31.823 0.028 0.000 1.033 95 V HN 0.431 nan 8.190 nan 0.000 0.429 96 V N 1.951 121.851 119.914 -0.022 0.000 2.777 96 V HA 0.789 4.909 4.120 0.000 0.000 0.306 96 V C -0.276 175.766 176.094 -0.086 0.000 1.112 96 V CA -0.168 62.104 62.300 -0.046 0.000 0.917 96 V CB 2.352 34.155 31.823 -0.034 0.000 1.018 96 V HN 1.137 nan 8.190 nan 0.000 0.426 97 T N -0.503 113.982 114.554 -0.115 0.000 2.865 97 T HA 0.551 4.901 4.350 0.000 0.000 0.294 97 T C 0.323 174.973 174.700 -0.084 0.000 1.119 97 T CA 0.186 62.191 62.100 -0.157 0.000 1.007 97 T CB 2.142 70.753 68.868 -0.428 0.000 1.225 97 T HN 0.789 nan 8.240 nan 0.000 0.515 98 T N -1.574 112.955 114.554 -0.041 0.000 3.132 98 T HA 0.390 4.741 4.350 0.000 0.000 0.274 98 T C 0.434 175.109 174.700 -0.042 0.000 1.011 98 T CA -0.413 61.661 62.100 -0.044 0.000 0.899 98 T CB -0.119 68.721 68.868 -0.047 0.000 1.089 98 T HN 0.488 nan 8.240 nan 0.000 0.543 99 S N 0.788 116.507 115.700 0.032 0.000 2.687 99 S HA 0.600 5.071 4.470 0.000 0.000 0.283 99 S C -0.761 173.863 174.600 0.040 0.000 1.170 99 S CA -0.652 57.605 58.200 0.094 0.000 1.008 99 S CB 0.387 63.837 63.200 0.417 0.000 1.026 99 S HN 0.347 nan 8.310 nan 0.000 0.541 100 Y N 0.937 121.291 120.300 0.091 0.000 2.497 100 Y HA 0.128 4.678 4.550 0.000 0.000 0.334 100 Y C 0.484 176.412 175.900 0.045 0.000 1.199 100 Y CA -0.265 57.874 58.100 0.065 0.000 1.425 100 Y CB 0.191 38.663 38.460 0.020 0.000 1.291 100 Y HN 0.216 nan 8.280 nan 0.000 0.562 101 V N 4.953 125.002 119.914 0.224 0.000 2.403 101 V HA 0.069 4.189 4.120 0.000 0.000 0.265 101 V C 0.298 176.441 176.094 0.082 0.000 1.034 101 V CA -0.322 62.047 62.300 0.116 0.000 1.036 101 V CB -0.594 31.269 31.823 0.066 0.000 1.032 101 V HN 0.868 nan 8.190 nan 0.000 0.478 102 S N 5.972 121.715 115.700 0.072 0.000 2.681 102 S HA 0.445 4.915 4.470 0.000 0.000 0.270 102 S C -1.669 172.942 174.600 0.018 0.000 1.209 102 S CA -1.278 56.936 58.200 0.023 0.000 0.988 102 S CB 1.287 64.501 63.200 0.024 0.000 1.006 102 S HN 0.424 nan 8.310 nan 0.000 0.558 103 P HA -0.069 nan 4.420 nan 0.000 0.215 103 P C 1.664 178.974 177.300 0.016 0.000 1.157 103 P CA 2.071 65.171 63.100 0.000 0.000 0.874 103 P CB -0.313 31.383 31.700 -0.007 0.000 0.790 104 A N -1.152 121.686 122.820 0.029 0.000 1.940 104 A HA -0.233 4.087 4.320 0.000 0.000 0.219 104 A C 2.192 179.805 177.584 0.048 0.000 1.176 104 A CA 2.084 54.145 52.037 0.040 0.000 0.631 104 A CB -1.451 17.581 19.000 0.054 0.000 0.814 104 A HN 0.137 nan 8.150 nan 0.000 0.446 105 M N -2.379 117.257 119.600 0.060 0.000 2.200 105 M HA -0.074 4.406 4.480 0.000 0.000 0.265 105 M C 2.328 178.650 176.300 0.036 0.000 1.066 105 M CA 1.603 56.939 55.300 0.060 0.000 1.127 105 M CB -0.234 32.411 32.600 0.074 0.000 1.379 105 M HN 0.446 nan 8.290 nan 0.000 0.420 106 M N 0.741 120.356 119.600 0.025 0.000 2.175 106 M HA -0.137 4.343 4.480 0.000 0.000 0.264 106 M C 1.668 177.974 176.300 0.011 0.000 1.063 106 M CA 1.837 57.144 55.300 0.012 0.000 1.119 106 M CB -0.307 32.293 32.600 0.000 0.000 1.377 106 M HN 0.145 nan 8.290 nan 0.000 0.415 107 E N -0.502 119.706 120.200 0.013 0.000 2.267 107 E HA -0.177 4.173 4.350 0.000 0.000 0.197 107 E C 1.429 178.039 176.600 0.016 0.000 0.998 107 E CA 1.006 57.413 56.400 0.012 0.000 0.830 107 E CB -0.320 29.388 29.700 0.014 0.000 0.751 107 E HN 0.497 nan 8.360 nan 0.000 0.491 108 L N 0.636 121.872 121.223 0.022 0.000 2.611 108 L HA 0.003 4.343 4.340 0.000 0.000 0.229 108 L C 1.688 178.571 176.870 0.021 0.000 1.137 108 L CA -0.264 54.590 54.840 0.024 0.000 0.901 108 L CB -0.036 42.043 42.059 0.033 0.000 1.098 108 L HN 0.040 nan 8.230 nan 0.000 0.456 109 D N 0.854 121.263 120.400 0.015 0.000 2.103 109 D HA -0.272 4.368 4.640 0.000 0.000 0.190 109 D C 2.076 178.383 176.300 0.011 0.000 0.997 109 D CA 1.624 55.631 54.000 0.011 0.000 0.833 109 D CB 0.284 41.086 40.800 0.004 0.000 0.961 109 D HN 0.152 nan 8.370 nan 0.000 0.447 110 Q N 0.335 120.141 119.800 0.009 0.000 2.020 110 Q HA -0.037 4.303 4.340 0.000 0.000 0.202 110 Q C 2.032 178.040 176.000 0.013 0.000 0.982 110 Q CA 2.454 58.263 55.803 0.009 0.000 0.838 110 Q CB -0.996 27.746 28.738 0.007 0.000 0.899 110 Q HN 0.280 nan 8.270 nan 0.000 0.423 111 A N 0.358 123.188 122.820 0.016 0.000 1.917 111 A HA -0.176 4.144 4.320 0.000 0.000 0.219 111 A C 2.296 179.894 177.584 0.023 0.000 1.182 111 A CA 2.379 54.428 52.037 0.018 0.000 0.633 111 A CB -1.285 17.727 19.000 0.020 0.000 0.819 111 A HN 0.539 nan 8.150 nan 0.000 0.448 112 A N -0.355 122.480 122.820 0.026 0.000 1.902 112 A HA -0.170 4.150 4.320 0.000 0.000 0.217 112 A C 2.111 179.717 177.584 0.036 0.000 1.181 112 A CA 1.839 53.897 52.037 0.035 0.000 0.623 112 A CB -0.411 18.610 19.000 0.034 0.000 0.818 112 A HN 0.587 nan 8.150 nan 0.000 0.443 113 K N -0.345 120.071 120.400 0.026 0.000 2.097 113 K HA -0.102 4.218 4.320 0.000 0.000 0.205 113 K C 1.332 177.946 176.600 0.024 0.000 1.050 113 K CA 1.264 57.566 56.287 0.024 0.000 0.938 113 K CB -0.210 32.298 32.500 0.014 0.000 0.718 113 K HN 0.379 nan 8.250 nan 0.000 0.442 114 D N 0.866 121.277 120.400 0.020 0.000 2.218 114 D HA -0.114 4.526 4.640 0.000 0.000 0.204 114 D C 1.544 177.855 176.300 0.019 0.000 0.976 114 D CA 1.016 55.026 54.000 0.017 0.000 0.853 114 D CB 0.038 40.846 40.800 0.014 0.000 0.939 114 D HN 0.221 nan 8.370 nan 0.000 0.481 115 A N -0.205 122.629 122.820 0.025 0.000 2.251 115 A HA 0.400 4.720 4.320 0.000 0.000 0.209 115 A C 1.725 179.328 177.584 0.032 0.000 1.187 115 A CA 0.925 52.976 52.037 0.024 0.000 0.823 115 A CB -0.101 18.914 19.000 0.025 0.000 0.846 115 A HN 0.213 nan 8.150 nan 0.000 0.486 116 G N 0.008 108.834 108.800 0.044 0.000 2.176 116 G HA2 -0.244 3.716 3.960 0.000 0.000 0.252 116 G HA3 -0.244 3.716 3.960 0.000 0.000 0.252 116 G C 0.166 175.143 174.900 0.129 0.000 1.024 116 G CA 0.510 45.649 45.100 0.066 0.000 0.755 116 G HN 1.377 nan 8.290 nan 0.000 0.507 117 I N -2.558 118.094 120.570 0.137 0.000 2.607 117 I HA 0.815 4.985 4.170 0.000 0.000 0.305 117 I C 0.018 176.240 176.117 0.176 0.000 0.995 117 I CA -1.004 60.462 61.300 0.277 0.000 1.148 117 I CB 2.164 40.290 38.000 0.210 0.000 1.323 117 I HN -0.066 nan 8.210 nan 0.000 0.461 118 T N 4.762 119.392 114.554 0.127 0.000 2.744 118 T HA 0.422 4.773 4.350 0.000 0.000 0.291 118 T C -0.176 174.520 174.700 -0.008 0.000 0.957 118 T CA -0.329 61.730 62.100 -0.068 0.000 1.002 118 T CB 1.240 69.932 68.868 -0.294 0.000 0.919 118 T HN 0.421 nan 8.240 nan 0.000 0.468 119 V N 5.237 125.151 119.914 0.001 0.000 2.257 119 V HA 0.338 4.458 4.120 0.000 0.000 0.269 119 V C -0.080 176.004 176.094 -0.016 0.000 1.040 119 V CA -0.791 61.511 62.300 0.003 0.000 0.813 119 V CB 0.703 32.534 31.823 0.012 0.000 1.065 119 V HN 0.802 nan 8.190 nan 0.000 0.457 120 M N 5.467 125.052 119.600 -0.025 0.000 2.084 120 M HA 0.456 4.936 4.480 0.000 0.000 0.351 120 M C -0.198 176.084 176.300 -0.030 0.000 1.240 120 M CA 0.374 55.660 55.300 -0.022 0.000 1.083 120 M CB 0.006 32.595 32.600 -0.019 0.000 1.593 120 M HN 0.650 nan 8.290 nan 0.000 0.463 121 N N 1.753 120.442 118.700 -0.018 0.000 2.815 121 N HA 0.467 5.207 4.740 0.000 0.000 0.315 121 N C -1.114 174.401 175.510 0.008 0.000 1.320 121 N CA -0.891 52.145 53.050 -0.024 0.000 0.846 121 N CB 0.610 39.088 38.487 -0.015 0.000 1.344 121 N HN 0.659 nan 8.380 nan 0.000 0.593 122 E N -0.519 119.681 120.200 0.000 0.000 2.328 122 E HA -0.231 4.120 4.350 0.000 0.000 0.233 122 E C -0.847 175.782 176.600 0.048 0.000 1.219 122 E CA 0.200 56.609 56.400 0.014 0.000 0.717 122 E CB -0.985 28.801 29.700 0.144 0.000 1.210 122 E HN 0.310 nan 8.360 nan 0.000 0.381 123 I N -0.416 120.150 120.570 -0.005 0.000 2.954 123 I HA 0.381 4.551 4.170 0.000 0.000 0.312 123 I C 0.520 176.608 176.117 -0.049 0.000 1.391 123 I CA -0.041 61.256 61.300 -0.005 0.000 0.906 123 I CB 0.449 38.448 38.000 -0.003 0.000 2.079 123 I HN 0.168 nan 8.210 nan 0.000 0.618 124 G N 1.997 110.756 108.800 -0.067 0.000 3.392 124 G HA2 0.236 4.196 3.960 0.000 0.000 0.185 124 G HA3 0.236 4.196 3.960 0.000 0.000 0.185 124 G C 0.167 175.014 174.900 -0.088 0.000 1.206 124 G CA 0.145 45.192 45.100 -0.088 0.000 0.776 124 G HN 0.275 nan 8.290 nan 0.000 0.697 125 L N -0.834 120.327 121.223 -0.104 0.000 2.185 125 L HA 0.457 4.797 4.340 0.000 0.000 0.198 125 L C -0.275 176.518 176.870 -0.128 0.000 1.079 125 L CA 1.894 56.673 54.840 -0.102 0.000 0.780 125 L CB 0.240 42.236 42.059 -0.104 0.000 0.955 125 L HN 0.424 nan 8.230 nan 0.000 0.462 126 D N 0.426 120.728 120.400 -0.163 0.000 2.333 126 D HA 0.246 4.886 4.640 0.000 0.000 0.225 126 D C -2.776 173.368 176.300 -0.259 0.000 1.345 126 D CA -1.332 52.541 54.000 -0.212 0.000 0.971 126 D CB 0.977 41.679 40.800 -0.163 0.000 1.451 126 D HN 0.132 nan 8.370 nan 0.000 0.561 127 P HA 0.476 nan 4.420 nan 0.000 0.268 127 P C 0.469 177.610 177.300 -0.265 0.000 1.204 127 P CA 0.345 63.162 63.100 -0.471 0.000 0.768 127 P CB 1.699 33.085 31.700 -0.523 0.000 0.842 128 G N 1.814 110.469 108.800 -0.240 0.000 1.960 128 G HA2 -0.146 3.814 3.960 0.000 0.000 0.066 128 G HA3 -0.146 3.814 3.960 0.000 0.000 0.066 128 G C 0.886 175.808 174.900 0.036 0.000 0.709 128 G CA -0.022 45.058 45.100 -0.034 0.000 1.109 128 G HN 0.381 nan 8.290 nan 0.000 0.343 129 I N 2.906 123.495 120.570 0.033 0.000 2.248 129 I HA -0.168 4.002 4.170 0.000 0.000 0.248 129 I C 2.806 179.056 176.117 0.223 0.000 1.107 129 I CA 2.342 63.723 61.300 0.134 0.000 1.373 129 I CB -0.368 37.677 38.000 0.074 0.000 1.055 129 I HN 0.637 nan 8.210 nan 0.000 0.418 130 D N 0.437 120.901 120.400 0.108 0.000 2.104 130 D HA -0.285 4.355 4.640 0.000 0.000 0.194 130 D C 1.919 178.450 176.300 0.384 0.000 0.994 130 D CA 1.826 55.977 54.000 0.251 0.000 0.830 130 D CB -0.811 40.039 40.800 0.084 0.000 0.959 130 D HN 0.389 nan 8.370 nan 0.000 0.452 131 H N 1.107 120.341 119.070 0.274 0.000 2.289 131 H HA -0.055 4.501 4.556 0.000 0.000 0.296 131 H C 2.593 177.953 175.328 0.053 0.000 1.091 131 H CA 1.133 57.315 56.048 0.223 0.000 1.274 131 H CB -0.659 29.248 29.762 0.243 0.000 1.364 131 H HN 0.243 nan 8.280 nan 0.000 0.490 132 L N -0.582 120.765 121.223 0.206 0.000 1.990 132 L HA -0.253 4.087 4.340 0.000 0.000 0.213 132 L C 2.435 179.209 176.870 -0.160 0.000 1.072 132 L CA 1.654 56.492 54.840 -0.003 0.000 0.755 132 L CB -0.760 41.284 42.059 -0.024 0.000 0.889 132 L HN 0.201 nan 8.230 nan 0.000 0.432 133 Y N -0.466 119.918 120.300 0.139 0.000 2.395 133 Y HA -0.030 4.520 4.550 0.000 0.000 0.293 133 Y C 2.514 178.475 175.900 0.101 0.000 1.123 133 Y CA 0.689 58.889 58.100 0.166 0.000 1.227 133 Y CB -0.444 38.183 38.460 0.278 0.000 1.012 133 Y HN 0.110 nan 8.280 nan 0.000 0.552 134 A N 0.532 123.349 122.820 -0.005 0.000 1.832 134 A HA -0.159 4.161 4.320 0.000 0.000 0.214 134 A C 2.166 179.503 177.584 -0.412 0.000 1.200 134 A CA 1.746 53.562 52.037 -0.367 0.000 0.610 134 A CB -1.045 17.454 19.000 -0.834 0.000 0.842 134 A HN 0.405 nan 8.150 nan 0.000 0.444 135 I N -0.184 120.064 120.570 -0.536 0.000 2.264 135 I HA -0.300 3.870 4.170 0.000 0.000 0.248 135 I C 2.548 178.492 176.117 -0.289 0.000 1.111 135 I CA 1.905 62.944 61.300 -0.436 0.000 1.382 135 I CB -0.271 37.546 38.000 -0.306 0.000 1.060 135 I HN 0.444 nan 8.210 nan 0.000 0.418 136 K N 0.721 120.972 120.400 -0.247 0.000 2.032 136 K HA -0.199 4.122 4.320 0.000 0.000 0.209 136 K C 2.070 178.531 176.600 -0.233 0.000 1.048 136 K CA 2.137 58.290 56.287 -0.223 0.000 0.927 136 K CB -0.131 32.211 32.500 -0.263 0.000 0.712 136 K HN 0.210 nan 8.250 nan 0.000 0.441 137 T N 1.588 115.970 114.554 -0.286 0.000 2.777 137 T HA -0.060 4.290 4.350 0.000 0.000 0.266 137 T C 1.874 176.273 174.700 -0.500 0.000 1.040 137 T CA 1.384 63.211 62.100 -0.456 0.000 1.141 137 T CB -0.143 68.184 68.868 -0.902 0.000 0.868 137 T HN 0.195 nan 8.240 nan 0.000 0.444 138 I N 1.095 121.373 120.570 -0.487 0.000 2.151 138 I HA -0.218 3.952 4.170 0.000 0.000 0.243 138 I C 2.615 178.440 176.117 -0.487 0.000 1.080 138 I CA 1.557 62.560 61.300 -0.496 0.000 1.339 138 I CB -0.398 37.353 38.000 -0.414 0.000 1.039 138 I HN 0.355 nan 8.210 nan 0.000 0.409 139 E N 0.486 120.511 120.200 -0.291 0.000 2.106 139 E HA -0.214 4.136 4.350 0.000 0.000 0.192 139 E C 2.058 178.585 176.600 -0.121 0.000 0.984 139 E CA 1.034 57.343 56.400 -0.151 0.000 0.806 139 E CB -0.055 29.582 29.700 -0.105 0.000 0.750 139 E HN 0.552 nan 8.360 nan 0.000 0.458 140 E N 0.427 120.531 120.200 -0.161 0.000 2.106 140 E HA -0.138 4.212 4.350 0.000 0.000 0.192 140 E C 2.200 178.737 176.600 -0.106 0.000 0.984 140 E CA 0.866 57.196 56.400 -0.117 0.000 0.806 140 E CB 0.083 29.707 29.700 -0.126 0.000 0.750 140 E HN 0.058 nan 8.360 nan 0.000 0.458 141 V N 1.277 121.087 119.914 -0.174 0.000 2.307 141 V HA -0.230 3.891 4.120 0.000 0.000 0.245 141 V C 2.088 178.178 176.094 -0.007 0.000 1.045 141 V CA 1.811 64.035 62.300 -0.127 0.000 1.024 141 V CB -0.533 31.164 31.823 -0.209 0.000 0.651 141 V HN 0.298 nan 8.190 nan 0.000 0.449 142 H N 0.394 119.428 119.070 -0.060 0.000 2.387 142 H HA -0.036 4.520 4.556 0.000 0.000 0.299 142 H C 2.298 177.603 175.328 -0.038 0.000 1.090 142 H CA 1.475 57.498 56.048 -0.043 0.000 1.332 142 H CB -0.649 29.085 29.762 -0.046 0.000 1.386 142 H HN 0.448 nan 8.280 nan 0.000 0.516 143 A N 0.543 123.412 122.820 0.082 0.000 2.015 143 A HA 0.057 4.377 4.320 0.000 0.000 0.219 143 A C 2.437 180.031 177.584 0.016 0.000 1.163 143 A CA 1.329 53.384 52.037 0.030 0.000 0.646 143 A CB -0.455 18.547 19.000 0.003 0.000 0.806 143 A HN 0.404 nan 8.150 nan 0.000 0.448 144 A N -2.107 120.721 122.820 0.014 0.000 2.251 144 A HA 0.433 4.753 4.320 0.000 0.000 0.209 144 A C 1.715 179.310 177.584 0.017 0.000 1.187 144 A CA 1.158 53.199 52.037 0.007 0.000 0.823 144 A CB -0.638 18.360 19.000 -0.003 0.000 0.846 144 A HN 1.781 nan 8.150 nan 0.000 0.486 145 G N -1.944 106.875 108.800 0.033 0.000 2.176 145 G HA2 -0.044 3.916 3.960 0.000 0.000 0.232 145 G HA3 -0.044 3.916 3.960 0.000 0.000 0.232 145 G C 0.774 175.703 174.900 0.048 0.000 0.986 145 G CA 0.265 45.384 45.100 0.032 0.000 0.643 145 G HN 1.299 nan 8.290 nan 0.000 0.522 146 G N -0.507 108.331 108.800 0.062 0.000 2.588 146 G HA2 0.585 4.545 3.960 0.000 0.000 0.278 146 G HA3 0.585 4.545 3.960 0.000 0.000 0.278 146 G C -0.134 174.842 174.900 0.126 0.000 1.307 146 G CA -0.188 44.952 45.100 0.067 0.000 1.016 146 G HN 0.457 nan 8.290 nan 0.000 0.503 147 K N -0.608 119.856 120.400 0.107 0.000 2.426 147 K HA 0.351 4.672 4.320 0.000 0.000 0.251 147 K C -1.047 175.625 176.600 0.121 0.000 0.941 147 K CA -0.876 55.498 56.287 0.144 0.000 0.808 147 K CB 2.540 35.103 32.500 0.104 0.000 1.265 147 K HN 0.126 nan 8.250 nan 0.000 0.432 148 I N 4.067 124.727 120.570 0.150 0.000 2.276 148 I HA 0.083 4.253 4.170 0.000 0.000 0.290 148 I C 1.098 177.312 176.117 0.162 0.000 1.109 148 I CA -0.129 61.264 61.300 0.154 0.000 1.229 148 I CB 0.489 38.575 38.000 0.144 0.000 1.452 148 I HN 0.504 nan 8.210 nan 0.000 0.497 149 K N 2.801 123.289 120.400 0.147 0.000 2.155 149 K HA -0.020 4.300 4.320 0.000 0.000 0.203 149 K C 0.925 177.609 176.600 0.141 0.000 1.052 149 K CA 0.787 57.149 56.287 0.125 0.000 0.948 149 K CB 0.194 32.758 32.500 0.106 0.000 0.728 149 K HN 0.649 nan 8.250 nan 0.000 0.448 150 T N -1.599 113.058 114.554 0.172 0.000 2.956 150 T HA 0.473 4.823 4.350 0.000 0.000 0.312 150 T C -1.809 173.018 174.700 0.211 0.000 1.151 150 T CA -0.885 61.317 62.100 0.171 0.000 1.024 150 T CB 1.104 70.044 68.868 0.121 0.000 1.140 150 T HN 0.009 nan 8.240 nan 0.000 0.473 151 F N 5.048 125.022 119.950 0.040 0.000 2.499 151 F HA 0.764 5.291 4.527 0.000 0.000 0.333 151 F C -1.978 173.747 175.800 -0.125 0.000 1.138 151 F CA -1.217 56.745 58.000 -0.064 0.000 0.945 151 F CB 1.138 40.156 39.000 0.029 0.000 1.181 151 F HN 0.642 nan 8.300 nan 0.000 0.435 152 L N 5.104 125.695 121.223 -1.054 0.000 2.365 152 L HA 0.646 4.986 4.340 0.000 0.000 0.273 152 L C -0.568 175.617 176.870 -1.142 0.000 1.000 152 L CA -0.874 53.420 54.840 -0.910 0.000 0.819 152 L CB 2.113 43.980 42.059 -0.320 0.000 1.284 152 L HN 0.627 nan 8.230 nan 0.000 0.418 153 S N 1.802 116.824 115.700 -1.129 0.000 2.668 153 S HA 0.676 5.146 4.470 0.000 0.000 0.277 153 S C -1.640 172.393 174.600 -0.945 0.000 1.170 153 S CA -0.335 57.425 58.200 -0.733 0.000 0.994 153 S CB 0.691 63.717 63.200 -0.290 0.000 1.051 153 S HN 0.372 nan 8.310 nan 0.000 0.484 154 Y N 1.701 121.743 120.300 -0.431 0.000 2.462 154 Y HA 0.693 5.243 4.550 0.000 0.000 0.346 154 Y C 0.156 175.782 175.900 -0.456 0.000 0.976 154 Y CA -0.791 57.014 58.100 -0.492 0.000 1.044 154 Y CB 1.793 39.861 38.460 -0.655 0.000 1.230 154 Y HN 0.711 nan 8.280 nan 0.000 0.455 155 C N 1.752 120.881 119.300 -0.285 0.000 2.626 155 C HA 0.959 5.419 4.460 0.000 0.000 0.310 155 C C -0.188 174.610 174.990 -0.320 0.000 1.191 155 C CA -0.273 58.561 59.018 -0.306 0.000 1.517 155 C CB 0.653 28.245 27.740 -0.246 0.000 2.102 155 C HN 1.035 nan 8.230 nan 0.000 0.479 156 G N 2.303 110.899 108.800 -0.341 0.000 2.740 156 G HA2 0.605 4.565 3.960 0.000 0.000 0.296 156 G HA3 0.605 4.565 3.960 0.000 0.000 0.296 156 G C -0.626 174.130 174.900 -0.241 0.000 1.439 156 G CA -0.112 44.801 45.100 -0.313 0.000 1.066 156 G HN 1.284 nan 8.290 nan 0.000 0.527 157 G N 1.025 109.738 108.800 -0.145 0.000 2.547 157 G HA2 0.606 4.566 3.960 0.000 0.000 0.327 157 G HA3 0.606 4.566 3.960 0.000 0.000 0.327 157 G C -0.299 174.525 174.900 -0.127 0.000 1.118 157 G CA -0.292 44.745 45.100 -0.106 0.000 1.022 157 G HN 0.598 nan 8.290 nan 0.000 0.464 158 L N 2.314 123.442 121.223 -0.157 0.000 2.250 158 L HA 0.613 4.953 4.340 0.000 0.000 0.252 158 L C -2.486 174.391 176.870 0.011 0.000 1.054 158 L CA -2.666 52.062 54.840 -0.186 0.000 0.856 158 L CB 2.564 44.403 42.059 -0.366 0.000 1.443 158 L HN 0.186 nan 8.230 nan 0.000 0.427 159 P HA 0.235 nan 4.420 nan 0.000 0.276 159 P C -1.063 176.416 177.300 0.299 0.000 1.244 159 P CA -0.383 62.846 63.100 0.216 0.000 0.801 159 P CB 0.818 32.507 31.700 -0.018 0.000 1.006 160 A N 3.691 126.704 122.820 0.322 0.000 2.406 160 A HA 0.231 4.551 4.320 0.000 0.000 0.243 160 A C -1.381 176.374 177.584 0.285 0.000 1.082 160 A CA -0.729 51.531 52.037 0.371 0.000 0.786 160 A CB -1.173 18.131 19.000 0.506 0.000 1.029 160 A HN 0.431 nan 8.150 nan 0.000 0.495 161 P HA -0.243 nan 4.420 nan 0.000 0.216 161 P C 1.334 178.617 177.300 -0.029 0.000 1.154 161 P CA 1.834 64.931 63.100 -0.005 0.000 0.865 161 P CB 0.056 31.752 31.700 -0.007 0.000 0.789 162 E N -0.584 119.639 120.200 0.038 0.000 2.204 162 E HA -0.094 4.256 4.350 0.000 0.000 0.195 162 E C 0.956 177.558 176.600 0.002 0.000 0.990 162 E CA 1.377 57.777 56.400 0.000 0.000 0.821 162 E CB -0.982 28.725 29.700 0.010 0.000 0.750 162 E HN 0.190 nan 8.360 nan 0.000 0.477 163 S N 0.781 116.508 115.700 0.045 0.000 2.572 163 S HA 0.048 4.518 4.470 0.000 0.000 0.228 163 S C 1.312 175.893 174.600 -0.033 0.000 0.963 163 S CA 0.280 58.497 58.200 0.028 0.000 0.939 163 S CB 0.370 63.636 63.200 0.110 0.000 0.804 163 S HN 0.406 nan 8.310 nan 0.000 0.480 164 S N 0.572 116.245 115.700 -0.046 0.000 2.605 164 S HA 0.071 4.541 4.470 0.000 0.000 0.217 164 S C 0.340 174.858 174.600 -0.137 0.000 0.958 164 S CA -0.260 57.900 58.200 -0.068 0.000 0.919 164 S CB -0.266 62.882 63.200 -0.087 0.000 0.780 164 S HN 0.232 nan 8.310 nan 0.000 0.507 165 D N 3.701 124.002 120.400 -0.166 0.000 2.662 165 D HA 0.186 4.826 4.640 0.000 0.000 0.228 165 D C -0.077 176.002 176.300 -0.368 0.000 1.093 165 D CA -0.051 53.809 54.000 -0.233 0.000 1.075 165 D CB -0.893 39.785 40.800 -0.204 0.000 1.122 165 D HN 0.713 nan 8.370 nan 0.000 0.475 166 N N -0.737 117.738 118.700 -0.374 0.000 2.647 166 N HA 0.436 5.176 4.740 0.000 0.000 0.266 166 N C -2.381 172.857 175.510 -0.453 0.000 1.373 166 N CA -1.549 51.163 53.050 -0.563 0.000 0.807 166 N CB 0.772 39.022 38.487 -0.396 0.000 1.513 166 N HN -0.291 nan 8.380 nan 0.000 0.505 167 P HA -0.074 nan 4.420 nan 0.000 0.218 167 P C 0.505 177.400 177.300 -0.675 0.000 1.146 167 P CA 1.355 64.010 63.100 -0.741 0.000 0.820 167 P CB 0.233 31.252 31.700 -1.134 0.000 0.778 168 L N -3.828 117.189 121.223 -0.343 0.000 2.766 168 L HA 0.346 4.686 4.340 0.000 0.000 0.242 168 L C 1.149 178.144 176.870 0.208 0.000 1.136 168 L CA 0.270 55.095 54.840 -0.025 0.000 0.933 168 L CB -0.379 41.751 42.059 0.119 0.000 1.241 168 L HN 0.024 nan 8.230 nan 0.000 0.522 169 G N 0.656 109.503 108.800 0.077 0.000 2.305 169 G HA2 -0.346 3.614 3.960 0.000 0.000 0.287 169 G HA3 -0.346 3.614 3.960 0.000 0.000 0.287 169 G C -0.399 174.638 174.900 0.228 0.000 1.036 169 G CA 0.378 45.585 45.100 0.179 0.000 0.887 169 G HN 0.353 nan 8.290 nan 0.000 0.505 170 Y N -0.829 119.415 120.300 -0.093 0.000 2.513 170 Y HA 0.617 5.167 4.550 0.000 0.000 0.340 170 Y C -0.767 174.860 175.900 -0.455 0.000 1.055 170 Y CA -1.392 56.540 58.100 -0.281 0.000 1.020 170 Y CB 1.527 39.813 38.460 -0.289 0.000 1.301 170 Y HN -0.005 nan 8.280 nan 0.000 0.453 171 K N 5.399 125.119 120.400 -1.133 0.000 2.345 171 K HA 0.400 4.720 4.320 0.000 0.000 0.255 171 K C -1.649 174.346 176.600 -1.007 0.000 0.934 171 K CA -0.519 55.181 56.287 -0.978 0.000 0.801 171 K CB 1.509 33.089 32.500 -1.534 0.000 1.137 171 K HN 0.496 nan 8.250 nan 0.000 0.424 172 F N 0.319 120.053 119.950 -0.359 0.000 2.399 172 F HA 0.186 4.713 4.527 0.000 0.000 0.328 172 F C 1.579 177.265 175.800 -0.189 0.000 1.084 172 F CA -0.327 57.480 58.000 -0.321 0.000 1.053 172 F CB 1.568 40.443 39.000 -0.209 0.000 1.209 172 F HN 0.570 nan 8.300 nan 0.000 0.502 173 S N -0.493 115.197 115.700 -0.016 0.000 2.787 173 S HA 0.234 4.704 4.470 0.000 0.000 0.255 173 S C -0.603 174.231 174.600 0.390 0.000 1.051 173 S CA -0.492 57.779 58.200 0.118 0.000 1.124 173 S CB -0.346 62.724 63.200 -0.215 0.000 1.104 173 S HN 0.820 nan 8.310 nan 0.000 0.623 174 W N 1.356 122.793 121.300 0.229 0.000 3.265 174 W HA 0.746 5.406 4.660 0.000 0.000 0.413 174 W C -0.752 175.894 176.519 0.212 0.000 1.047 174 W CA -0.378 57.101 57.345 0.223 0.000 1.210 174 W CB -0.070 29.514 29.460 0.206 0.000 1.476 174 W HN 0.102 nan 8.180 nan 0.000 0.624 175 S N 0.925 116.922 115.700 0.495 0.000 2.552 175 S HA 0.153 4.623 4.470 0.000 0.000 0.289 175 S C 0.839 175.440 174.600 0.002 0.000 1.304 175 S CA 0.281 58.631 58.200 0.251 0.000 1.063 175 S CB 0.938 64.361 63.200 0.371 0.000 0.848 175 S HN 0.977 nan 8.310 nan 0.000 0.499 176 S N 2.258 117.865 115.700 -0.154 0.000 2.496 176 S HA 0.028 4.498 4.470 0.000 0.000 0.224 176 S C 0.853 175.458 174.600 0.008 0.000 0.996 176 S CA -0.281 57.718 58.200 -0.334 0.000 0.927 176 S CB -0.306 62.301 63.200 -0.988 0.000 0.774 176 S HN 0.822 nan 8.310 nan 0.000 0.524 177 R N 1.104 121.642 120.500 0.063 0.000 2.449 177 R HA 0.418 4.758 4.340 0.000 0.000 0.296 177 R C 1.174 177.598 176.300 0.207 0.000 1.047 177 R CA 1.026 57.199 56.100 0.122 0.000 1.018 177 R CB -0.071 30.297 30.300 0.112 0.000 0.962 177 R HN 0.453 nan 8.270 nan 0.000 0.428 178 G N 1.850 110.766 108.800 0.194 0.000 2.697 178 G HA2 -0.271 3.689 3.960 0.000 0.000 0.200 178 G HA3 -0.271 3.689 3.960 0.000 0.000 0.200 178 G C 0.573 175.608 174.900 0.224 0.000 1.106 178 G CA 0.016 45.253 45.100 0.229 0.000 0.748 178 G HN 0.441 nan 8.290 nan 0.000 0.503 179 V N 2.246 122.308 119.914 0.246 0.000 2.548 179 V HA 0.086 4.206 4.120 0.000 0.000 0.249 179 V C 2.799 179.018 176.094 0.209 0.000 1.055 179 V CA 2.140 64.557 62.300 0.195 0.000 1.065 179 V CB -0.391 31.521 31.823 0.148 0.000 0.681 179 V HN 0.450 nan 8.190 nan 0.000 0.462 180 L N -0.933 120.394 121.223 0.173 0.000 2.179 180 L HA -0.018 4.322 4.340 0.000 0.000 0.208 180 L C 2.177 179.073 176.870 0.043 0.000 1.096 180 L CA 1.109 55.999 54.840 0.083 0.000 0.779 180 L CB -0.377 41.724 42.059 0.069 0.000 0.922 180 L HN 0.279 nan 8.230 nan 0.000 0.443 181 L N -0.500 120.766 121.223 0.073 0.000 2.375 181 L HA 0.051 4.391 4.340 0.000 0.000 0.215 181 L C 2.857 179.748 176.870 0.036 0.000 1.108 181 L CA 0.416 55.286 54.840 0.050 0.000 0.830 181 L CB -0.618 41.484 42.059 0.072 0.000 0.959 181 L HN 0.173 nan 8.230 nan 0.000 0.457 182 A N 0.993 123.849 122.820 0.060 0.000 1.915 182 A HA -0.252 4.068 4.320 0.000 0.000 0.220 182 A C 2.081 179.607 177.584 -0.096 0.000 1.198 182 A CA 1.774 53.836 52.037 0.042 0.000 0.647 182 A CB -0.915 18.149 19.000 0.107 0.000 0.825 182 A HN 0.423 nan 8.150 nan 0.000 0.456 183 L N -1.336 119.778 121.223 -0.181 0.000 2.700 183 L HA -0.033 4.307 4.340 0.000 0.000 0.240 183 L C 1.907 178.715 176.870 -0.103 0.000 1.162 183 L CA 0.408 55.111 54.840 -0.228 0.000 0.874 183 L CB -0.224 41.708 42.059 -0.213 0.000 1.001 183 L HN 0.343 nan 8.230 nan 0.000 0.447 184 R N -1.285 119.185 120.500 -0.050 0.000 2.535 184 R HA 0.181 4.521 4.340 0.000 0.000 0.323 184 R C -0.149 176.154 176.300 0.006 0.000 0.979 184 R CA -0.228 55.860 56.100 -0.019 0.000 1.120 184 R CB 0.431 30.724 30.300 -0.011 0.000 1.306 184 R HN 0.255 nan 8.270 nan 0.000 0.540 185 N N 0.935 119.646 118.700 0.017 0.000 2.458 185 N HA 0.344 5.084 4.740 0.000 0.000 0.271 185 N C -0.284 175.254 175.510 0.047 0.000 1.210 185 N CA -0.191 52.883 53.050 0.040 0.000 0.978 185 N CB 1.097 39.623 38.487 0.065 0.000 1.206 185 N HN 0.035 nan 8.380 nan 0.000 0.536 186 A N -0.228 122.620 122.820 0.046 0.000 2.271 186 A HA 0.796 5.116 4.320 0.000 0.000 0.288 186 A C -0.468 177.163 177.584 0.078 0.000 1.094 186 A CA -0.371 51.695 52.037 0.049 0.000 0.828 186 A CB 0.390 19.404 19.000 0.022 0.000 1.091 186 A HN 0.697 nan 8.150 nan 0.000 0.493 187 A N -0.166 122.714 122.820 0.100 0.000 2.515 187 A HA 0.750 5.070 4.320 0.000 0.000 0.298 187 A C -0.463 177.186 177.584 0.108 0.000 1.059 187 A CA -0.067 52.067 52.037 0.161 0.000 0.698 187 A CB 1.506 20.673 19.000 0.278 0.000 1.289 187 A HN 1.628 nan 8.150 nan 0.000 0.404 188 S N 0.667 116.427 115.700 0.101 0.000 2.571 188 S HA 0.915 5.385 4.470 0.000 0.000 0.284 188 S C -1.016 173.598 174.600 0.023 0.000 1.128 188 S CA -0.471 57.666 58.200 -0.105 0.000 0.970 188 S CB 0.431 63.557 63.200 -0.123 0.000 1.039 188 S HN 1.526 nan 8.310 nan 0.000 0.485 189 F N 1.321 121.214 119.950 -0.096 0.000 2.831 189 F HA 0.639 5.166 4.527 0.000 0.000 0.318 189 F C -2.103 173.615 175.800 -0.137 0.000 1.174 189 F CA -1.492 56.474 58.000 -0.057 0.000 0.918 189 F CB 0.552 39.560 39.000 0.014 0.000 1.364 189 F HN 0.397 nan 8.300 nan 0.000 0.475 190 Y N 1.314 121.793 120.300 0.298 0.000 2.328 190 Y HA 0.560 5.110 4.550 0.000 0.000 0.337 190 Y C -0.145 175.930 175.900 0.292 0.000 1.008 190 Y CA -0.430 57.783 58.100 0.190 0.000 1.129 190 Y CB 1.662 40.215 38.460 0.154 0.000 1.185 190 Y HN 0.558 nan 8.280 nan 0.000 0.476 191 K N 3.368 123.968 120.400 0.335 0.000 2.541 191 K HA 0.228 4.548 4.320 0.000 0.000 0.250 191 K C -1.185 175.535 176.600 0.199 0.000 0.950 191 K CA -0.491 55.975 56.287 0.298 0.000 0.805 191 K CB 0.885 33.595 32.500 0.350 0.000 1.166 191 K HN 0.720 nan 8.250 nan 0.000 0.430 192 D N 3.433 123.939 120.400 0.177 0.000 2.772 192 D HA -0.191 4.450 4.640 0.000 0.000 0.233 192 D C 0.638 177.017 176.300 0.133 0.000 1.143 192 D CA 1.790 55.869 54.000 0.132 0.000 0.700 192 D CB -1.157 39.705 40.800 0.104 0.000 1.076 192 D HN 1.118 nan 8.370 nan 0.000 0.430 193 G N -0.176 108.729 108.800 0.174 0.000 2.179 193 G HA2 -0.351 3.609 3.960 0.000 0.000 0.260 193 G HA3 -0.351 3.609 3.960 0.000 0.000 0.260 193 G C 0.220 175.267 174.900 0.245 0.000 0.977 193 G CA 1.026 46.232 45.100 0.177 0.000 0.641 193 G HN 0.768 nan 8.290 nan 0.000 0.533 194 K N -0.462 120.071 120.400 0.222 0.000 2.435 194 K HA 0.765 5.085 4.320 0.000 0.000 0.251 194 K C -0.259 176.291 176.600 -0.084 0.000 0.954 194 K CA -1.129 55.231 56.287 0.121 0.000 0.820 194 K CB 2.726 35.249 32.500 0.039 0.000 1.292 194 K HN 0.134 nan 8.250 nan 0.000 0.436 195 V N 2.437 122.187 119.914 -0.274 0.000 2.493 195 V HA 0.036 4.156 4.120 0.000 0.000 0.292 195 V C -0.336 175.529 176.094 -0.382 0.000 1.016 195 V CA 0.499 62.485 62.300 -0.523 0.000 1.097 195 V CB 0.446 32.028 31.823 -0.402 0.000 0.947 195 V HN 0.821 nan 8.190 nan 0.000 0.479 196 T N 5.665 119.895 114.554 -0.540 0.000 2.792 196 T HA 0.443 4.793 4.350 0.000 0.000 0.280 196 T C -0.319 173.958 174.700 -0.705 0.000 0.990 196 T CA -0.621 61.132 62.100 -0.580 0.000 0.960 196 T CB 0.886 69.334 68.868 -0.700 0.000 0.939 196 T HN 0.712 nan 8.240 nan 0.000 0.439 197 N N 0.927 119.386 118.700 -0.401 0.000 2.321 197 N HA 0.582 5.322 4.740 0.000 0.000 0.299 197 N C -1.331 174.088 175.510 -0.152 0.000 1.048 197 N CA -0.680 52.203 53.050 -0.277 0.000 0.836 197 N CB 2.283 40.667 38.487 -0.171 0.000 1.269 197 N HN 0.386 nan 8.380 nan 0.000 0.486 198 V N 1.914 121.794 119.914 -0.056 0.000 2.350 198 V HA 0.752 4.872 4.120 0.000 0.000 0.285 198 V C -0.287 175.828 176.094 0.035 0.000 1.014 198 V CA -0.554 61.770 62.300 0.040 0.000 0.831 198 V CB 0.487 32.410 31.823 0.167 0.000 1.000 198 V HN 0.824 nan 8.190 nan 0.000 0.433 199 A N 4.893 127.722 122.820 0.015 0.000 2.445 199 A HA 0.545 4.865 4.320 0.000 0.000 0.242 199 A C 1.616 179.213 177.584 0.021 0.000 1.075 199 A CA 0.456 52.500 52.037 0.011 0.000 0.777 199 A CB 0.615 19.615 19.000 0.001 0.000 1.013 199 A HN 1.621 nan 8.150 nan 0.000 0.493 200 G N 1.826 110.637 108.800 0.018 0.000 2.556 200 G HA2 -0.225 3.735 3.960 0.000 0.000 0.220 200 G HA3 -0.225 3.735 3.960 0.000 0.000 0.220 200 G C -0.510 174.393 174.900 0.005 0.000 1.156 200 G CA 1.569 46.678 45.100 0.015 0.000 0.766 200 G HN 0.631 nan 8.290 nan 0.000 0.583 201 P HA -0.100 nan 4.420 nan 0.000 0.218 201 P C 0.996 178.294 177.300 -0.003 0.000 1.150 201 P CA 1.686 64.784 63.100 -0.003 0.000 0.841 201 P CB -0.044 31.655 31.700 -0.003 0.000 0.784 202 E N -1.893 118.312 120.200 0.008 0.000 2.869 202 E HA 0.150 4.500 4.350 0.000 0.000 0.207 202 E C 0.945 177.562 176.600 0.029 0.000 0.986 202 E CA -0.307 56.101 56.400 0.014 0.000 1.131 202 E CB -0.482 29.229 29.700 0.018 0.000 1.098 202 E HN 0.080 nan 8.360 nan 0.000 0.459 203 L N 0.177 121.413 121.223 0.023 0.000 2.270 203 L HA 0.130 4.470 4.340 0.000 0.000 0.210 203 L C 2.062 178.937 176.870 0.009 0.000 1.104 203 L CA 1.165 56.027 54.840 0.037 0.000 0.804 203 L CB -0.039 42.035 42.059 0.025 0.000 0.937 203 L HN 0.279 nan 8.230 nan 0.000 0.450 204 M N 0.435 120.024 119.600 -0.019 0.000 2.065 204 M HA -0.143 4.337 4.480 0.000 0.000 0.259 204 M C 2.096 178.394 176.300 -0.003 0.000 1.069 204 M CA 2.209 57.489 55.300 -0.033 0.000 1.110 204 M CB -0.693 31.881 32.600 -0.044 0.000 1.328 204 M HN 0.283 nan 8.290 nan 0.000 0.405 205 A N -2.064 120.761 122.820 0.009 0.000 2.259 205 A HA -0.092 4.228 4.320 0.000 0.000 0.212 205 A C 2.136 179.744 177.584 0.039 0.000 1.178 205 A CA 1.812 53.862 52.037 0.021 0.000 0.734 205 A CB -1.103 17.909 19.000 0.020 0.000 0.774 205 A HN 0.597 nan 8.150 nan 0.000 0.481 206 T N -0.669 113.914 114.554 0.049 0.000 3.044 206 T HA 0.295 4.645 4.350 0.000 0.000 0.255 206 T C 1.145 175.885 174.700 0.067 0.000 1.073 206 T CA 0.671 62.809 62.100 0.064 0.000 1.125 206 T CB -0.316 68.604 68.868 0.087 0.000 0.908 206 T HN 0.468 nan 8.240 nan 0.000 0.480 207 A N 2.730 125.597 122.820 0.079 0.000 3.051 207 A HA 0.285 4.605 4.320 0.000 0.000 0.275 207 A C 0.319 177.956 177.584 0.089 0.000 1.900 207 A CA 0.142 52.247 52.037 0.113 0.000 1.496 207 A CB -0.559 18.517 19.000 0.128 0.000 1.013 207 A HN 0.448 nan 8.150 nan 0.000 0.611 208 K N 1.270 121.709 120.400 0.066 0.000 2.106 208 K HA 0.452 4.772 4.320 0.000 0.000 0.246 208 K C -2.756 173.897 176.600 0.089 0.000 0.987 208 K CA -2.141 54.189 56.287 0.071 0.000 0.904 208 K CB 0.535 33.071 32.500 0.060 0.000 1.071 208 K HN 0.149 nan 8.250 nan 0.000 0.453 209 P HA -0.109 nan 4.420 nan 0.000 0.264 209 P C -1.451 175.946 177.300 0.161 0.000 1.183 209 P CA 0.467 63.646 63.100 0.133 0.000 0.763 209 P CB 0.174 31.942 31.700 0.113 0.000 0.807 210 Y N 4.560 124.872 120.300 0.020 0.000 2.402 210 Y HA 0.414 4.964 4.550 0.000 0.000 0.325 210 Y C -0.896 175.039 175.900 0.060 0.000 1.009 210 Y CA -1.454 56.616 58.100 -0.050 0.000 1.278 210 Y CB 0.231 38.516 38.460 -0.292 0.000 1.105 210 Y HN 0.203 nan 8.280 nan 0.000 0.476 211 F N 6.963 126.694 119.950 -0.366 0.000 2.529 211 F HA 0.277 4.804 4.527 0.000 0.000 0.365 211 F C -0.000 175.606 175.800 -0.323 0.000 1.102 211 F CA 0.768 58.630 58.000 -0.230 0.000 1.271 211 F CB 0.483 39.378 39.000 -0.174 0.000 1.120 211 F HN 0.596 nan 8.300 nan 0.000 0.579 212 I N 3.288 123.293 120.570 -0.943 0.000 3.557 212 I HA 0.070 4.240 4.170 0.000 0.000 0.259 212 I C -1.204 174.386 176.117 -0.878 0.000 1.108 212 I CA -0.381 60.467 61.300 -0.754 0.000 1.536 212 I CB 0.429 38.110 38.000 -0.532 0.000 1.727 212 I HN 0.249 nan 8.210 nan 0.000 0.408 213 Y N 0.988 120.984 120.300 -0.506 0.000 2.425 213 Y HA 0.374 4.924 4.550 0.000 0.000 0.344 213 Y C -1.961 173.746 175.900 -0.321 0.000 0.969 213 Y CA -3.088 54.832 58.100 -0.300 0.000 1.052 213 Y CB 0.277 38.789 38.460 0.087 0.000 1.215 213 Y HN -0.131 nan 8.280 nan 0.000 0.451 214 P HA -0.193 nan 4.420 nan 0.000 0.218 214 P C 1.534 178.843 177.300 0.016 0.000 1.154 214 P CA 2.567 65.765 63.100 0.163 0.000 0.872 214 P CB 0.238 32.048 31.700 0.183 0.000 0.790 215 G N -2.255 106.489 108.800 -0.094 0.000 2.448 215 G HA2 -0.138 3.822 3.960 0.000 0.000 0.219 215 G HA3 -0.138 3.822 3.960 0.000 0.000 0.219 215 G C 0.256 174.930 174.900 -0.376 0.000 1.127 215 G CA 0.304 45.237 45.100 -0.278 0.000 0.766 215 G HN 0.175 nan 8.290 nan 0.000 0.552 216 F N 0.067 119.911 119.950 -0.177 0.000 2.399 216 F HA 0.640 5.167 4.527 0.000 0.000 0.328 216 F C 0.461 176.010 175.800 -0.417 0.000 1.084 216 F CA -1.183 56.551 58.000 -0.443 0.000 1.053 216 F CB 1.954 40.416 39.000 -0.896 0.000 1.209 216 F HN 0.003 nan 8.300 nan 0.000 0.502 217 A N 3.385 126.070 122.820 -0.224 0.000 2.644 217 A HA 0.646 4.966 4.320 0.000 0.000 0.343 217 A C -1.300 176.293 177.584 0.016 0.000 1.324 217 A CA -0.330 51.661 52.037 -0.076 0.000 0.846 217 A CB -0.744 18.222 19.000 -0.056 0.000 1.128 217 A HN 0.492 nan 8.150 nan 0.000 0.484 218 F N 1.006 121.057 119.950 0.169 0.000 2.432 218 F HA 0.629 5.156 4.527 0.000 0.000 0.329 218 F C 0.534 176.372 175.800 0.062 0.000 1.076 218 F CA -0.733 57.321 58.000 0.091 0.000 1.018 218 F CB 2.069 41.052 39.000 -0.028 0.000 1.201 218 F HN 0.398 nan 8.300 nan 0.000 0.489 219 V N -0.582 119.478 119.914 0.243 0.000 3.001 219 V HA 1.023 5.143 4.120 0.000 0.000 0.314 219 V C -0.891 175.185 176.094 -0.029 0.000 1.099 219 V CA -1.175 61.202 62.300 0.128 0.000 0.989 219 V CB 1.298 33.213 31.823 0.154 0.000 1.040 219 V HN 1.061 nan 8.190 nan 0.000 0.434 220 A N 2.360 125.101 122.820 -0.131 0.000 2.539 220 A HA 1.006 5.326 4.320 0.000 0.000 0.296 220 A C -1.366 176.125 177.584 -0.154 0.000 1.073 220 A CA -0.632 51.166 52.037 -0.400 0.000 0.700 220 A CB 1.975 20.261 19.000 -1.190 0.000 1.296 220 A HN 2.169 nan 8.150 nan 0.000 0.405 221 Y N -0.247 119.952 120.300 -0.169 0.000 2.513 221 Y HA 0.799 5.349 4.550 0.000 0.000 0.340 221 Y C -3.112 172.786 175.900 -0.003 0.000 1.055 221 Y CA -2.859 55.200 58.100 -0.068 0.000 1.020 221 Y CB 1.418 39.864 38.460 -0.022 0.000 1.301 221 Y HN 0.487 nan 8.280 nan 0.000 0.453 222 P HA 0.129 nan 4.420 nan 0.000 0.274 222 P C -0.881 176.458 177.300 0.065 0.000 1.231 222 P CA -0.004 63.084 63.100 -0.021 0.000 0.790 222 P CB 1.347 32.974 31.700 -0.120 0.000 0.951 223 N N 0.484 119.175 118.700 -0.014 0.000 2.317 223 N HA 0.064 4.805 4.740 0.000 0.000 0.245 223 N C 1.832 177.395 175.510 0.088 0.000 1.294 223 N CA -0.628 52.440 53.050 0.031 0.000 0.924 223 N CB 0.547 39.014 38.487 -0.034 0.000 1.186 223 N HN 0.346 nan 8.380 nan 0.000 0.495 224 R N 0.176 120.719 120.500 0.071 0.000 2.117 224 R HA -0.133 4.207 4.340 0.000 0.000 0.243 224 R C -0.259 176.073 176.300 0.053 0.000 1.143 224 R CA 1.322 57.458 56.100 0.061 0.000 0.968 224 R CB -0.360 29.956 30.300 0.027 0.000 0.863 224 R HN 0.559 nan 8.270 nan 0.000 0.444 225 D N -1.373 119.053 120.400 0.042 0.000 2.804 225 D HA 0.171 4.811 4.640 0.000 0.000 0.209 225 D C -0.785 175.578 176.300 0.106 0.000 1.314 225 D CA -0.349 53.684 54.000 0.055 0.000 0.894 225 D CB 1.818 42.622 40.800 0.006 0.000 1.615 225 D HN -0.087 nan 8.370 nan 0.000 0.571 226 S N 0.936 116.736 115.700 0.167 0.000 2.540 226 S HA 0.011 4.481 4.470 0.000 0.000 0.222 226 S C 1.922 176.743 174.600 0.369 0.000 1.008 226 S CA 0.506 58.868 58.200 0.269 0.000 0.939 226 S CB 0.362 63.670 63.200 0.180 0.000 0.865 226 S HN 0.728 nan 8.310 nan 0.000 0.499 227 T N 1.581 116.276 114.554 0.235 0.000 2.737 227 T HA -0.083 4.267 4.350 0.000 0.000 0.269 227 T C -0.947 173.936 174.700 0.305 0.000 1.040 227 T CA 1.409 63.695 62.100 0.311 0.000 1.142 227 T CB -2.013 66.843 68.868 -0.020 0.000 0.861 227 T HN 0.248 nan 8.240 nan 0.000 0.456 228 P HA -0.031 nan 4.420 nan 0.000 0.223 228 P C 0.585 177.720 177.300 -0.276 0.000 1.144 228 P CA 0.789 63.820 63.100 -0.116 0.000 0.783 228 P CB -0.373 31.176 31.700 -0.251 0.000 0.771 229 Y N -0.150 120.107 120.300 -0.073 0.000 2.571 229 Y HA -0.081 4.469 4.550 0.000 0.000 0.294 229 Y C 2.358 178.181 175.900 -0.129 0.000 1.141 229 Y CA 0.931 58.892 58.100 -0.232 0.000 1.308 229 Y CB -0.596 37.675 38.460 -0.315 0.000 1.002 229 Y HN -0.044 nan 8.280 nan 0.000 0.551 230 K N 0.590 121.005 120.400 0.025 0.000 2.097 230 K HA -0.221 4.099 4.320 0.000 0.000 0.206 230 K C 1.335 177.902 176.600 -0.055 0.000 1.049 230 K CA 1.920 58.165 56.287 -0.070 0.000 0.933 230 K CB 0.160 32.503 32.500 -0.263 0.000 0.717 230 K HN 0.207 nan 8.250 nan 0.000 0.442 231 E N 0.203 120.356 120.200 -0.078 0.000 2.042 231 E HA -0.008 4.342 4.350 0.000 0.000 0.189 231 E C 2.060 178.600 176.600 -0.100 0.000 0.974 231 E CA 0.943 57.294 56.400 -0.083 0.000 0.806 231 E CB -0.045 29.600 29.700 -0.093 0.000 0.769 231 E HN 0.207 nan 8.360 nan 0.000 0.451 232 R N -0.295 120.073 120.500 -0.220 0.000 2.103 232 R HA -0.140 4.200 4.340 0.000 0.000 0.242 232 R C 1.458 177.765 176.300 0.013 0.000 1.142 232 R CA 1.302 57.257 56.100 -0.241 0.000 0.960 232 R CB -0.281 29.655 30.300 -0.607 0.000 0.858 232 R HN 0.246 nan 8.270 nan 0.000 0.439 233 Y N 0.632 120.885 120.300 -0.078 0.000 2.466 233 Y HA 0.104 4.654 4.550 0.000 0.000 0.272 233 Y C 0.215 176.086 175.900 -0.049 0.000 1.169 233 Y CA -0.325 57.725 58.100 -0.084 0.000 1.285 233 Y CB -0.328 38.032 38.460 -0.167 0.000 1.078 233 Y HN 0.105 nan 8.280 nan 0.000 0.523 234 Q N 0.581 120.450 119.800 0.115 0.000 2.453 234 Q HA -0.197 4.143 4.340 0.000 0.000 0.330 234 Q C -0.382 175.705 176.000 0.145 0.000 1.417 234 Q CA 0.743 56.594 55.803 0.081 0.000 0.902 234 Q CB -2.186 26.592 28.738 0.067 0.000 1.154 234 Q HN 0.637 nan 8.270 nan 0.000 0.395 235 I N -4.194 116.443 120.570 0.112 0.000 2.833 235 I HA 0.322 4.492 4.170 0.000 0.000 0.286 235 I C -2.282 173.853 176.117 0.031 0.000 1.287 235 I CA -2.669 58.713 61.300 0.137 0.000 1.046 235 I CB 1.004 39.085 38.000 0.136 0.000 1.612 235 I HN -0.149 nan 8.210 nan 0.000 0.585 236 P HA -0.149 nan 4.420 nan 0.000 0.223 236 P C 1.354 178.631 177.300 -0.039 0.000 1.151 236 P CA 1.113 64.181 63.100 -0.052 0.000 0.787 236 P CB 0.170 31.841 31.700 -0.047 0.000 0.788 237 E N 0.125 120.329 120.200 0.008 0.000 2.481 237 E HA 0.029 4.379 4.350 0.000 0.000 0.195 237 E C 0.476 177.102 176.600 0.043 0.000 1.047 237 E CA 0.048 56.465 56.400 0.027 0.000 0.867 237 E CB -0.612 29.119 29.700 0.052 0.000 0.858 237 E HN 0.029 nan 8.360 nan 0.000 0.513 238 A N 1.804 124.648 122.820 0.040 0.000 2.409 238 A HA 0.110 4.431 4.320 0.000 0.000 0.267 238 A C 0.385 177.990 177.584 0.035 0.000 1.127 238 A CA -0.292 51.786 52.037 0.067 0.000 0.795 238 A CB 0.344 19.409 19.000 0.108 0.000 1.061 238 A HN 0.023 nan 8.150 nan 0.000 0.502 239 D N 1.159 121.611 120.400 0.086 0.000 2.240 239 D HA -0.014 4.626 4.640 0.000 0.000 0.206 239 D C -0.234 176.176 176.300 0.183 0.000 0.963 239 D CA 1.020 55.088 54.000 0.113 0.000 0.863 239 D CB 0.193 41.059 40.800 0.110 0.000 0.973 239 D HN 0.553 nan 8.370 nan 0.000 0.501 240 N N 0.708 119.517 118.700 0.181 0.000 2.399 240 N HA 0.402 5.142 4.740 0.000 0.000 0.280 240 N C -0.610 175.038 175.510 0.230 0.000 1.008 240 N CA -0.244 52.939 53.050 0.221 0.000 0.894 240 N CB 2.651 41.236 38.487 0.163 0.000 1.273 240 N HN -0.028 nan 8.380 nan 0.000 0.486 241 I N 1.904 122.657 120.570 0.306 0.000 2.497 241 I HA 0.350 4.520 4.170 0.000 0.000 0.284 241 I C -0.995 175.259 176.117 0.228 0.000 1.060 241 I CA -0.777 60.711 61.300 0.312 0.000 1.071 241 I CB 1.998 40.239 38.000 0.400 0.000 1.216 241 I HN 0.003 nan 8.210 nan 0.000 0.442 242 V N 5.998 125.898 119.914 -0.024 0.000 2.668 242 V HA 0.512 4.632 4.120 0.000 0.000 0.304 242 V C -0.438 175.359 176.094 -0.495 0.000 1.071 242 V CA -0.673 61.493 62.300 -0.223 0.000 0.894 242 V CB 2.487 34.084 31.823 -0.376 0.000 1.008 242 V HN 0.644 nan 8.190 nan 0.000 0.425 243 R N 2.160 122.411 120.500 -0.414 0.000 2.437 243 R HA 0.805 5.145 4.340 0.000 0.000 0.310 243 R C 0.112 176.107 176.300 -0.509 0.000 0.955 243 R CA -0.336 55.453 56.100 -0.519 0.000 0.851 243 R CB 2.325 32.406 30.300 -0.365 0.000 1.161 243 R HN 0.967 nan 8.270 nan 0.000 0.446 244 G N 0.554 108.935 108.800 -0.698 0.000 2.870 244 G HA2 0.441 4.401 3.960 0.000 0.000 0.299 244 G HA3 0.441 4.401 3.960 0.000 0.000 0.299 244 G C -1.130 173.572 174.900 -0.331 0.000 1.324 244 G CA -0.302 44.553 45.100 -0.409 0.000 0.808 244 G HN 0.358 nan 8.290 nan 0.000 0.535 245 T N 0.393 114.648 114.554 -0.499 0.000 2.885 245 T HA 0.644 4.994 4.350 0.000 0.000 0.285 245 T C -0.441 173.903 174.700 -0.593 0.000 1.019 245 T CA -0.243 61.494 62.100 -0.605 0.000 1.010 245 T CB 1.469 69.830 68.868 -0.845 0.000 1.022 245 T HN 0.332 nan 8.240 nan 0.000 0.466 246 L N 2.780 123.722 121.223 -0.469 0.000 2.329 246 L HA 0.697 5.037 4.340 0.000 0.000 0.279 246 L C 0.290 176.933 176.870 -0.378 0.000 1.014 246 L CA -0.982 53.585 54.840 -0.456 0.000 0.814 246 L CB 1.204 42.883 42.059 -0.633 0.000 1.257 246 L HN 0.366 nan 8.230 nan 0.000 0.424 247 R N 1.065 121.401 120.500 -0.273 0.000 2.885 247 R HA 0.523 4.863 4.340 0.000 0.000 0.260 247 R C -1.403 174.844 176.300 -0.089 0.000 1.107 247 R CA -0.977 54.915 56.100 -0.346 0.000 0.978 247 R CB 1.601 31.575 30.300 -0.543 0.000 1.227 247 R HN 0.226 nan 8.270 nan 0.000 0.473 248 Y N 0.986 121.320 120.300 0.058 0.000 2.458 248 Y HA 0.179 4.729 4.550 0.000 0.000 0.322 248 Y C 0.902 176.870 175.900 0.113 0.000 1.259 248 Y CA -0.817 57.335 58.100 0.087 0.000 1.302 248 Y CB 0.633 39.115 38.460 0.036 0.000 1.314 248 Y HN 0.381 nan 8.280 nan 0.000 0.509 249 Q N 0.400 120.367 119.800 0.278 0.000 2.369 249 Q HA 0.274 4.614 4.340 0.000 0.000 0.295 249 Q C 0.826 176.936 176.000 0.182 0.000 1.075 249 Q CA 0.844 56.756 55.803 0.181 0.000 0.941 249 Q CB 0.104 28.903 28.738 0.101 0.000 1.260 249 Q HN 0.979 nan 8.270 nan 0.000 0.417 250 G N 2.069 110.970 108.800 0.167 0.000 2.284 250 G HA2 -0.396 3.564 3.960 0.000 0.000 0.247 250 G HA3 -0.396 3.564 3.960 0.000 0.000 0.247 250 G C 0.222 175.240 174.900 0.197 0.000 1.012 250 G CA 0.316 45.509 45.100 0.155 0.000 0.618 250 G HN 0.753 nan 8.290 nan 0.000 0.521 251 F N 2.709 122.711 119.950 0.088 0.000 2.095 251 F HA 0.074 4.602 4.527 0.000 0.000 0.298 251 F C 0.427 176.270 175.800 0.071 0.000 1.104 251 F CA 2.569 60.612 58.000 0.072 0.000 1.232 251 F CB -0.666 38.363 39.000 0.048 0.000 0.987 251 F HN 0.275 nan 8.300 nan 0.000 0.475 252 P HA -0.177 nan 4.420 nan 0.000 0.215 252 P C 1.266 178.543 177.300 -0.038 0.000 1.157 252 P CA 1.893 65.019 63.100 0.043 0.000 0.863 252 P CB -0.062 31.700 31.700 0.103 0.000 0.787 253 Q N -1.827 117.983 119.800 0.018 0.000 2.124 253 Q HA -0.145 4.195 4.340 0.000 0.000 0.202 253 Q C 1.930 177.909 176.000 -0.035 0.000 0.977 253 Q CA 1.356 57.151 55.803 -0.013 0.000 0.850 253 Q CB -1.089 27.673 28.738 0.040 0.000 0.901 253 Q HN 0.223 nan 8.270 nan 0.000 0.429 254 F N 0.107 119.972 119.950 -0.141 0.000 2.206 254 F HA -0.123 4.404 4.527 0.000 0.000 0.298 254 F C 1.557 177.227 175.800 -0.217 0.000 1.090 254 F CA 0.739 58.644 58.000 -0.159 0.000 1.323 254 F CB 0.114 39.019 39.000 -0.159 0.000 1.028 254 F HN 0.026 nan 8.300 nan 0.000 0.492 255 I N 0.443 120.915 120.570 -0.164 0.000 2.252 255 I HA -0.269 3.902 4.170 0.000 0.000 0.245 255 I C 2.357 178.354 176.117 -0.200 0.000 1.102 255 I CA 1.341 62.501 61.300 -0.233 0.000 1.385 255 I CB -1.363 36.436 38.000 -0.335 0.000 1.064 255 I HN 0.172 nan 8.210 nan 0.000 0.414 256 K N 0.948 121.238 120.400 -0.184 0.000 2.097 256 K HA -0.121 4.199 4.320 0.000 0.000 0.206 256 K C 2.115 178.591 176.600 -0.207 0.000 1.049 256 K CA 1.038 57.224 56.287 -0.168 0.000 0.933 256 K CB 0.175 32.584 32.500 -0.151 0.000 0.717 256 K HN 0.098 nan 8.250 nan 0.000 0.442 257 V N 1.621 121.361 119.914 -0.289 0.000 2.427 257 V HA -0.219 3.901 4.120 0.000 0.000 0.248 257 V C 2.200 178.154 176.094 -0.234 0.000 1.051 257 V CA 1.358 63.466 62.300 -0.320 0.000 1.048 257 V CB -0.278 31.296 31.823 -0.415 0.000 0.666 257 V HN 0.325 nan 8.190 nan 0.000 0.456 258 L N -0.768 120.294 121.223 -0.268 0.000 2.093 258 L HA -0.131 4.209 4.340 0.000 0.000 0.208 258 L C 2.458 179.318 176.870 -0.015 0.000 1.085 258 L CA 1.013 55.775 54.840 -0.129 0.000 0.755 258 L CB -0.597 41.376 42.059 -0.145 0.000 0.904 258 L HN 0.197 nan 8.230 nan 0.000 0.435 259 V N -0.117 119.758 119.914 -0.065 0.000 2.244 259 V HA -0.290 3.830 4.120 0.000 0.000 0.244 259 V C 2.099 178.173 176.094 -0.034 0.000 1.042 259 V CA 1.995 64.271 62.300 -0.040 0.000 1.006 259 V CB -0.484 31.302 31.823 -0.061 0.000 0.641 259 V HN 0.414 nan 8.190 nan 0.000 0.446 260 D N 0.341 120.702 120.400 -0.065 0.000 2.190 260 D HA -0.158 4.482 4.640 0.000 0.000 0.200 260 D C 1.791 178.079 176.300 -0.020 0.000 0.992 260 D CA 1.886 55.852 54.000 -0.057 0.000 0.854 260 D CB -0.217 40.523 40.800 -0.100 0.000 0.936 260 D HN 0.685 nan 8.370 nan 0.000 0.462 261 I N -4.708 115.870 120.570 0.013 0.000 3.883 261 I HA 0.329 4.499 4.170 0.000 0.000 0.326 261 I C 1.316 177.466 176.117 0.055 0.000 1.283 261 I CA 0.542 61.881 61.300 0.065 0.000 1.161 261 I CB 0.281 38.376 38.000 0.157 0.000 1.012 261 I HN 0.014 nan 8.210 nan 0.000 0.421 262 G N 1.315 110.138 108.800 0.039 0.000 2.157 262 G HA2 -0.318 3.642 3.960 0.000 0.000 0.248 262 G HA3 -0.318 3.642 3.960 0.000 0.000 0.248 262 G C 0.385 175.284 174.900 -0.002 0.000 0.979 262 G CA 0.257 45.355 45.100 -0.003 0.000 0.650 262 G HN 0.437 nan 8.290 nan 0.000 0.529 263 F N 0.362 120.310 119.950 -0.004 0.000 2.722 263 F HA 0.292 4.819 4.527 0.000 0.000 0.298 263 F C 2.284 178.096 175.800 0.019 0.000 1.175 263 F CA 1.210 59.224 58.000 0.025 0.000 1.462 263 F CB 0.156 39.163 39.000 0.011 0.000 1.111 263 F HN 0.274 nan 8.300 nan 0.000 0.592 264 L N -1.673 119.632 121.223 0.136 0.000 2.640 264 L HA 0.129 4.469 4.340 0.000 0.000 0.230 264 L C 1.217 178.115 176.870 0.046 0.000 1.123 264 L CA -0.162 54.729 54.840 0.085 0.000 0.900 264 L CB -0.215 41.873 42.059 0.048 0.000 1.146 264 L HN -0.120 nan 8.230 nan 0.000 0.484 265 S N 0.133 115.846 115.700 0.022 0.000 2.559 265 S HA -0.119 4.351 4.470 0.000 0.000 0.282 265 S C 0.936 175.541 174.600 0.009 0.000 1.336 265 S CA 0.058 58.258 58.200 -0.001 0.000 1.037 265 S CB 0.676 63.856 63.200 -0.034 0.000 0.853 265 S HN 0.289 nan 8.310 nan 0.000 0.523 266 D N 1.564 121.969 120.400 0.007 0.000 2.422 266 D HA 0.044 4.684 4.640 0.000 0.000 0.218 266 D C 0.298 176.602 176.300 0.006 0.000 1.047 266 D CA 0.032 54.040 54.000 0.014 0.000 0.885 266 D CB 0.022 40.832 40.800 0.018 0.000 1.035 266 D HN 0.810 nan 8.370 nan 0.000 0.502 267 E N 1.769 121.967 120.200 -0.002 0.000 2.820 267 E HA -0.137 4.213 4.350 0.000 0.000 0.251 267 E C -0.356 176.243 176.600 -0.002 0.000 0.944 267 E CA 0.346 56.743 56.400 -0.004 0.000 0.955 267 E CB 0.366 30.058 29.700 -0.013 0.000 0.904 267 E HN 0.015 nan 8.360 nan 0.000 0.513 268 E N 4.774 124.977 120.200 0.004 0.000 1.791 268 E HA -0.012 4.338 4.350 0.000 0.000 0.263 268 E C -0.356 176.254 176.600 0.016 0.000 1.213 268 E CA 0.138 56.544 56.400 0.009 0.000 0.991 268 E CB 0.307 30.013 29.700 0.009 0.000 1.068 268 E HN 0.440 nan 8.360 nan 0.000 0.417 269 Q N 2.661 122.473 119.800 0.020 0.000 2.312 269 Q HA 0.144 4.484 4.340 0.000 0.000 0.236 269 Q C -1.290 174.758 176.000 0.080 0.000 0.965 269 Q CA -1.543 54.291 55.803 0.053 0.000 0.894 269 Q CB 0.665 29.427 28.738 0.041 0.000 1.225 269 Q HN 0.240 nan 8.270 nan 0.000 0.478 270 P HA -0.069 nan 4.420 nan 0.000 0.219 270 P C 1.003 178.330 177.300 0.046 0.000 1.154 270 P CA 1.051 64.191 63.100 0.067 0.000 0.826 270 P CB 0.051 31.777 31.700 0.044 0.000 0.795 271 F N 0.405 120.324 119.950 -0.051 0.000 2.250 271 F HA -0.067 4.461 4.527 0.000 0.000 0.301 271 F C 2.039 177.789 175.800 -0.083 0.000 1.077 271 F CA 1.070 59.033 58.000 -0.062 0.000 1.348 271 F CB -1.060 37.903 39.000 -0.061 0.000 1.040 271 F HN -0.191 nan 8.300 nan 0.000 0.509 272 L N 0.955 122.234 121.223 0.093 0.000 2.851 272 L HA 0.104 4.444 4.340 0.000 0.000 0.237 272 L C 1.330 178.180 176.870 -0.034 0.000 1.257 272 L CA 0.169 55.004 54.840 -0.010 0.000 1.061 272 L CB -0.531 41.510 42.059 -0.030 0.000 1.372 272 L HN 0.219 nan 8.230 nan 0.000 0.493 273 K N -1.418 118.961 120.400 -0.036 0.000 2.477 273 K HA 0.214 4.534 4.320 0.000 0.000 0.208 273 K C 0.220 176.786 176.600 -0.056 0.000 1.117 273 K CA -0.307 55.955 56.287 -0.041 0.000 1.039 273 K CB 0.840 33.321 32.500 -0.032 0.000 0.937 273 K HN -0.044 nan 8.250 nan 0.000 0.570 274 E N 1.674 121.831 120.200 -0.071 0.000 2.199 274 E HA 0.402 4.752 4.350 0.000 0.000 0.265 274 E C -1.146 175.403 176.600 -0.085 0.000 0.882 274 E CA -0.585 55.768 56.400 -0.079 0.000 0.759 274 E CB 1.773 31.413 29.700 -0.100 0.000 1.148 274 E HN 0.289 nan 8.360 nan 0.000 0.412 275 A N 6.442 129.215 122.820 -0.078 0.000 2.901 275 A HA 0.225 4.545 4.320 0.000 0.000 0.289 275 A C 0.387 177.919 177.584 -0.086 0.000 1.779 275 A CA 0.144 52.128 52.037 -0.089 0.000 1.352 275 A CB -1.512 17.450 19.000 -0.064 0.000 1.008 275 A HN 0.586 nan 8.150 nan 0.000 0.596 276 I N -1.007 119.497 120.570 -0.109 0.000 2.822 276 I HA 0.710 4.880 4.170 0.000 0.000 0.312 276 I C -2.820 173.234 176.117 -0.104 0.000 1.011 276 I CA -3.303 57.951 61.300 -0.077 0.000 1.105 276 I CB 1.753 39.729 38.000 -0.040 0.000 1.291 276 I HN 0.085 nan 8.210 nan 0.000 0.474 277 P HA 0.066 nan 4.420 nan 0.000 0.271 277 P C -0.370 176.956 177.300 0.042 0.000 1.218 277 P CA 0.152 63.263 63.100 0.018 0.000 0.780 277 P CB 0.378 32.119 31.700 0.069 0.000 0.901 278 W N 2.123 123.475 121.300 0.087 0.000 2.338 278 W HA -0.176 4.484 4.660 0.000 0.000 0.304 278 W C 2.180 178.790 176.519 0.150 0.000 1.212 278 W CA 1.165 58.586 57.345 0.127 0.000 1.264 278 W CB -0.489 29.049 29.460 0.130 0.000 1.142 278 W HN 0.411 nan 8.180 nan 0.000 0.512 279 K N 0.074 120.698 120.400 0.374 0.000 2.107 279 K HA -0.283 4.037 4.320 0.000 0.000 0.211 279 K C 1.584 178.298 176.600 0.190 0.000 1.049 279 K CA 2.209 58.649 56.287 0.255 0.000 0.927 279 K CB -0.320 32.279 32.500 0.165 0.000 0.714 279 K HN 0.376 nan 8.250 nan 0.000 0.452 280 E N -0.364 119.927 120.200 0.151 0.000 2.102 280 E HA -0.034 4.316 4.350 0.000 0.000 0.190 280 E C 2.082 178.736 176.600 0.090 0.000 0.971 280 E CA 0.543 57.004 56.400 0.101 0.000 0.821 280 E CB -0.016 29.737 29.700 0.089 0.000 0.777 280 E HN 0.289 nan 8.360 nan 0.000 0.460 281 A N 1.768 124.642 122.820 0.091 0.000 1.883 281 A HA -0.251 4.069 4.320 0.000 0.000 0.217 281 A C 2.542 180.190 177.584 0.106 0.000 1.186 281 A CA 2.575 54.632 52.037 0.033 0.000 0.624 281 A CB -1.364 17.545 19.000 -0.152 0.000 0.822 281 A HN 0.411 nan 8.150 nan 0.000 0.444 282 T N -0.835 113.919 114.554 0.334 0.000 2.746 282 T HA -0.252 4.098 4.350 0.000 0.000 0.267 282 T C 1.944 176.730 174.700 0.144 0.000 1.039 282 T CA 1.687 64.003 62.100 0.360 0.000 1.142 282 T CB -0.727 68.536 68.868 0.658 0.000 0.866 282 T HN 0.697 nan 8.240 nan 0.000 0.444 283 Q N 1.023 120.887 119.800 0.107 0.000 2.234 283 Q HA -0.026 4.314 4.340 0.000 0.000 0.206 283 Q C 2.199 178.171 176.000 -0.048 0.000 0.980 283 Q CA 1.522 57.338 55.803 0.021 0.000 0.869 283 Q CB -0.307 28.437 28.738 0.009 0.000 0.912 283 Q HN 0.408 nan 8.270 nan 0.000 0.436 284 K N 0.839 121.190 120.400 -0.082 0.000 2.062 284 K HA 0.101 4.422 4.320 0.000 0.000 0.205 284 K C 1.743 178.231 176.600 -0.186 0.000 1.051 284 K CA 1.258 57.429 56.287 -0.194 0.000 0.941 284 K CB -0.076 32.266 32.500 -0.264 0.000 0.719 284 K HN 0.380 nan 8.250 nan 0.000 0.440 285 I N -0.196 120.267 120.570 -0.179 0.000 2.500 285 I HA -0.143 4.027 4.170 0.000 0.000 0.252 285 I C 1.256 177.268 176.117 -0.174 0.000 1.142 285 I CA 0.646 61.796 61.300 -0.250 0.000 1.451 285 I CB 0.153 37.840 38.000 -0.521 0.000 1.093 285 I HN -0.135 nan 8.210 nan 0.000 0.430 286 V N 0.168 120.030 119.914 -0.087 0.000 3.647 286 V HA 0.053 4.173 4.120 0.000 0.000 0.279 286 V C 0.615 176.690 176.094 -0.031 0.000 1.314 286 V CA 0.073 62.364 62.300 -0.015 0.000 1.125 286 V CB -0.949 30.919 31.823 0.074 0.000 0.907 286 V HN 0.444 nan 8.190 nan 0.000 0.434 287 K N 0.245 120.608 120.400 -0.063 0.000 3.244 287 K HA -0.186 4.135 4.320 0.000 0.000 0.270 287 K C 0.196 176.768 176.600 -0.045 0.000 1.016 287 K CA 0.444 56.691 56.287 -0.067 0.000 0.754 287 K CB -1.542 30.921 32.500 -0.061 0.000 1.326 287 K HN 0.572 nan 8.250 nan 0.000 0.465 288 A N 0.199 122.995 122.820 -0.040 0.000 2.281 288 A HA 0.677 4.997 4.320 0.000 0.000 0.329 288 A C 1.121 178.684 177.584 -0.036 0.000 1.122 288 A CA -0.363 51.654 52.037 -0.033 0.000 0.850 288 A CB 1.147 20.128 19.000 -0.032 0.000 1.207 288 A HN 0.200 nan 8.150 nan 0.000 0.495 289 S N 0.146 115.827 115.700 -0.031 0.000 2.365 289 S HA 0.006 4.476 4.470 0.000 0.000 0.194 289 S C 1.333 175.918 174.600 -0.024 0.000 1.093 289 S CA 0.946 59.130 58.200 -0.027 0.000 1.224 289 S CB -0.527 62.660 63.200 -0.023 0.000 0.961 289 S HN 0.969 nan 8.310 nan 0.000 0.412 290 S N 1.134 116.819 115.700 -0.025 0.000 2.549 290 S HA 0.320 4.790 4.470 0.000 0.000 0.286 290 S C 0.488 175.072 174.600 -0.026 0.000 1.314 290 S CA -0.210 57.977 58.200 -0.022 0.000 1.062 290 S CB 0.769 63.955 63.200 -0.024 0.000 0.865 290 S HN 0.531 nan 8.310 nan 0.000 0.498 291 A N 4.174 126.989 122.820 -0.010 0.000 2.310 291 A HA 0.352 4.673 4.320 0.000 0.000 0.230 291 A C 0.827 178.408 177.584 -0.006 0.000 1.294 291 A CA -0.012 52.027 52.037 0.002 0.000 0.898 291 A CB -0.813 18.205 19.000 0.031 0.000 0.917 291 A HN 0.957 nan 8.150 nan 0.000 0.491 292 S N -1.618 114.062 115.700 -0.035 0.000 2.608 292 S HA 0.419 4.890 4.470 0.000 0.000 0.291 292 S C 0.584 175.112 174.600 -0.119 0.000 1.146 292 S CA -0.434 57.739 58.200 -0.045 0.000 1.043 292 S CB 1.289 64.474 63.200 -0.026 0.000 1.037 292 S HN 0.409 nan 8.310 nan 0.000 0.520 293 E N 0.970 121.088 120.200 -0.136 0.000 2.068 293 E HA -0.361 3.989 4.350 0.000 0.000 0.207 293 E C 1.992 178.469 176.600 -0.205 0.000 1.032 293 E CA 2.063 58.313 56.400 -0.249 0.000 0.839 293 E CB -0.319 29.323 29.700 -0.097 0.000 0.758 293 E HN 0.878 nan 8.360 nan 0.000 0.457 294 Q N 0.357 120.093 119.800 -0.106 0.000 2.142 294 Q HA -0.280 4.061 4.340 0.000 0.000 0.213 294 Q C 1.618 177.564 176.000 -0.090 0.000 1.004 294 Q CA 2.240 57.995 55.803 -0.079 0.000 0.883 294 Q CB -0.005 28.705 28.738 -0.047 0.000 0.939 294 Q HN 0.277 nan 8.270 nan 0.000 0.413 295 D N -0.606 119.737 120.400 -0.095 0.000 2.216 295 D HA 0.004 4.644 4.640 0.000 0.000 0.208 295 D C 2.003 178.238 176.300 -0.110 0.000 0.960 295 D CA 0.712 54.662 54.000 -0.083 0.000 0.861 295 D CB 0.074 40.839 40.800 -0.059 0.000 0.985 295 D HN 0.357 nan 8.370 nan 0.000 0.493 296 I N 0.866 121.328 120.570 -0.180 0.000 2.226 296 I HA -0.209 3.962 4.170 0.000 0.000 0.245 296 I C 2.451 178.430 176.117 -0.230 0.000 1.100 296 I CA 0.616 61.782 61.300 -0.222 0.000 1.374 296 I CB -0.068 37.694 38.000 -0.396 0.000 1.057 296 I HN -0.133 nan 8.210 nan 0.000 0.413 297 V N 0.875 120.611 119.914 -0.298 0.000 2.307 297 V HA -0.249 3.871 4.120 0.000 0.000 0.245 297 V C 2.615 178.674 176.094 -0.060 0.000 1.045 297 V CA 2.202 64.403 62.300 -0.165 0.000 1.024 297 V CB -0.726 31.011 31.823 -0.143 0.000 0.651 297 V HN 0.592 nan 8.190 nan 0.000 0.449 298 S N -0.834 114.828 115.700 -0.064 0.000 2.442 298 S HA -0.184 4.286 4.470 0.000 0.000 0.236 298 S C 1.802 176.396 174.600 -0.009 0.000 1.007 298 S CA 1.736 59.917 58.200 -0.033 0.000 0.965 298 S CB -0.545 62.634 63.200 -0.035 0.000 0.773 298 S HN 0.593 nan 8.310 nan 0.000 0.504 299 T N 2.695 117.241 114.554 -0.013 0.000 2.770 299 T HA 0.230 4.580 4.350 0.000 0.000 0.258 299 T C 1.730 176.457 174.700 0.045 0.000 1.039 299 T CA 1.173 63.277 62.100 0.008 0.000 1.143 299 T CB -0.402 68.463 68.868 -0.005 0.000 0.866 299 T HN 0.368 nan 8.240 nan 0.000 0.428 300 I N 1.356 121.967 120.570 0.069 0.000 2.208 300 I HA -0.168 4.002 4.170 0.000 0.000 0.245 300 I C 2.359 178.588 176.117 0.186 0.000 1.097 300 I CA 1.056 62.435 61.300 0.131 0.000 1.363 300 I CB -0.482 37.628 38.000 0.183 0.000 1.051 300 I HN 0.083 nan 8.210 nan 0.000 0.413 301 V N -0.143 119.871 119.914 0.167 0.000 2.720 301 V HA -0.211 3.909 4.120 0.000 0.000 0.256 301 V C 2.203 178.403 176.094 0.176 0.000 1.082 301 V CA 1.794 64.224 62.300 0.215 0.000 1.101 301 V CB -0.455 31.387 31.823 0.030 0.000 0.693 301 V HN 0.360 nan 8.190 nan 0.000 0.479 302 S N 0.256 116.016 115.700 0.100 0.000 2.528 302 S HA 0.066 4.536 4.470 0.000 0.000 0.219 302 S C 1.368 176.000 174.600 0.054 0.000 0.985 302 S CA 0.314 58.552 58.200 0.065 0.000 0.914 302 S CB -0.082 63.138 63.200 0.034 0.000 0.776 302 S HN 0.656 nan 8.310 nan 0.000 0.526 303 N N 0.815 119.550 118.700 0.060 0.000 2.170 303 N HA 0.360 5.100 4.740 0.000 0.000 0.222 303 N C -0.258 175.251 175.510 -0.001 0.000 1.218 303 N CA 0.115 53.181 53.050 0.026 0.000 0.889 303 N CB 1.182 39.680 38.487 0.020 0.000 1.083 303 N HN 0.250 nan 8.380 nan 0.000 0.520 304 A N 0.380 123.206 122.820 0.009 0.000 2.469 304 A HA 0.717 5.037 4.320 0.000 0.000 0.299 304 A C -0.083 177.380 177.584 -0.200 0.000 1.098 304 A CA -0.464 51.487 52.037 -0.144 0.000 0.737 304 A CB 1.078 19.940 19.000 -0.231 0.000 1.312 304 A HN 0.064 nan 8.150 nan 0.000 0.414 305 T N -1.365 112.954 114.554 -0.392 0.000 2.925 305 T HA 0.799 5.149 4.350 0.000 0.000 0.285 305 T C -0.860 173.466 174.700 -0.622 0.000 1.021 305 T CA -0.371 61.560 62.100 -0.281 0.000 1.042 305 T CB 0.728 69.511 68.868 -0.142 0.000 1.037 305 T HN 0.365 nan 8.240 nan 0.000 0.481 306 F N 0.186 120.134 119.950 -0.002 0.000 2.547 306 F HA 0.426 4.953 4.527 0.000 0.000 0.316 306 F C 1.266 177.070 175.800 0.007 0.000 1.121 306 F CA -1.133 56.868 58.000 0.003 0.000 0.911 306 F CB 2.127 41.130 39.000 0.005 0.000 1.179 306 F HN 0.686 nan 8.300 nan 0.000 0.443 307 E N 0.882 121.173 120.200 0.152 0.000 2.333 307 E HA -0.031 4.319 4.350 0.000 0.000 0.198 307 E C -0.006 176.654 176.600 0.101 0.000 1.007 307 E CA 0.949 57.408 56.400 0.097 0.000 0.845 307 E CB 0.127 29.871 29.700 0.072 0.000 0.766 307 E HN 0.518 nan 8.360 nan 0.000 0.507 308 S N -2.211 113.569 115.700 0.133 0.000 2.614 308 S HA 0.049 4.519 4.470 0.000 0.000 0.280 308 S C 0.709 175.350 174.600 0.067 0.000 1.111 308 S CA -0.317 57.933 58.200 0.083 0.000 0.847 308 S CB 0.998 64.232 63.200 0.057 0.000 1.079 308 S HN 0.046 nan 8.310 nan 0.000 0.452 309 T N -0.315 114.251 114.554 0.020 0.000 2.778 309 T HA -0.144 4.207 4.350 0.000 0.000 0.269 309 T C 1.322 175.997 174.700 -0.041 0.000 1.050 309 T CA 1.710 63.789 62.100 -0.035 0.000 1.137 309 T CB -0.699 68.150 68.868 -0.033 0.000 0.860 309 T HN 0.678 nan 8.240 nan 0.000 0.468 310 E N 1.648 121.845 120.200 -0.005 0.000 2.051 310 E HA -0.137 4.213 4.350 0.000 0.000 0.192 310 E C 2.133 178.742 176.600 0.015 0.000 0.991 310 E CA 1.415 57.815 56.400 -0.001 0.000 0.799 310 E CB -0.481 29.224 29.700 0.008 0.000 0.748 310 E HN 0.804 nan 8.360 nan 0.000 0.449 311 E N 0.920 121.154 120.200 0.055 0.000 2.208 311 E HA -0.185 4.165 4.350 0.000 0.000 0.193 311 E C 2.194 178.879 176.600 0.142 0.000 0.988 311 E CA 0.622 57.088 56.400 0.111 0.000 0.828 311 E CB 0.102 29.896 29.700 0.156 0.000 0.763 311 E HN 0.256 nan 8.360 nan 0.000 0.478 312 Q N 0.343 120.151 119.800 0.014 0.000 2.050 312 Q HA -0.191 4.149 4.340 0.000 0.000 0.202 312 Q C 1.796 177.647 176.000 -0.249 0.000 0.980 312 Q CA 1.372 56.939 55.803 -0.393 0.000 0.840 312 Q CB 0.133 28.453 28.738 -0.696 0.000 0.898 312 Q HN 0.028 nan 8.270 nan 0.000 0.424 313 K N 0.580 120.900 120.400 -0.134 0.000 2.057 313 K HA -0.177 4.144 4.320 0.000 0.000 0.207 313 K C 2.063 178.657 176.600 -0.010 0.000 1.049 313 K CA 1.471 57.716 56.287 -0.070 0.000 0.931 313 K CB -0.469 32.002 32.500 -0.049 0.000 0.714 313 K HN 0.269 nan 8.250 nan 0.000 0.440 314 R N 0.827 121.336 120.500 0.015 0.000 2.092 314 R HA 0.018 4.358 4.340 0.000 0.000 0.231 314 R C 2.343 178.700 176.300 0.095 0.000 1.119 314 R CA 0.940 57.060 56.100 0.034 0.000 0.970 314 R CB -0.144 30.174 30.300 0.030 0.000 0.864 314 R HN 0.099 nan 8.270 nan 0.000 0.440 315 I N -0.009 120.663 120.570 0.170 0.000 2.233 315 I HA -0.218 3.952 4.170 0.000 0.000 0.243 315 I C 2.134 178.395 176.117 0.241 0.000 1.093 315 I CA 0.808 62.292 61.300 0.306 0.000 1.380 315 I CB -0.073 38.166 38.000 0.399 0.000 1.067 315 I HN 0.042 nan 8.210 nan 0.000 0.413 316 V N 1.148 121.145 119.914 0.139 0.000 2.343 316 V HA -0.303 3.817 4.120 0.000 0.000 0.247 316 V C 2.691 178.858 176.094 0.122 0.000 1.051 316 V CA 2.010 64.392 62.300 0.136 0.000 1.036 316 V CB -0.963 30.907 31.823 0.078 0.000 0.654 316 V HN 0.497 nan 8.190 nan 0.000 0.451 317 A N 0.347 123.221 122.820 0.091 0.000 1.972 317 A HA -0.064 4.256 4.320 0.000 0.000 0.219 317 A C 2.392 180.026 177.584 0.083 0.000 1.169 317 A CA 1.816 53.897 52.037 0.074 0.000 0.635 317 A CB -1.045 17.978 19.000 0.039 0.000 0.810 317 A HN 0.529 nan 8.150 nan 0.000 0.446 318 G N -0.133 108.731 108.800 0.107 0.000 2.404 318 G HA2 -0.142 3.818 3.960 0.000 0.000 0.215 318 G HA3 -0.142 3.818 3.960 0.000 0.000 0.215 318 G C 1.543 176.543 174.900 0.167 0.000 1.174 318 G CA 0.968 46.144 45.100 0.126 0.000 0.780 318 G HN 0.425 nan 8.290 nan 0.000 0.537 319 L N 0.156 121.431 121.223 0.088 0.000 2.046 319 L HA -0.062 4.278 4.340 0.000 0.000 0.208 319 L C 2.821 179.302 176.870 -0.648 0.000 1.077 319 L CA 1.578 56.253 54.840 -0.276 0.000 0.747 319 L CB -0.307 41.510 42.059 -0.403 0.000 0.896 319 L HN 0.239 nan 8.230 nan 0.000 0.432 320 K N -0.295 119.788 120.400 -0.528 0.000 2.026 320 K HA -0.267 4.053 4.320 0.000 0.000 0.208 320 K C 2.120 178.605 176.600 -0.190 0.000 1.048 320 K CA 1.765 57.794 56.287 -0.429 0.000 0.929 320 K CB -0.373 32.112 32.500 -0.024 0.000 0.713 320 K HN 0.288 nan 8.250 nan 0.000 0.439 321 W N 1.621 122.792 121.300 -0.214 0.000 2.364 321 W HA -0.166 4.494 4.660 0.000 0.000 0.281 321 W C 1.236 177.639 176.519 -0.195 0.000 1.219 321 W CA 1.181 58.431 57.345 -0.158 0.000 1.220 321 W CB -0.020 29.365 29.460 -0.124 0.000 1.127 321 W HN 0.061 nan 8.180 nan 0.000 0.556 322 L N 0.294 121.377 121.223 -0.232 0.000 2.291 322 L HA 0.087 4.427 4.340 0.000 0.000 0.214 322 L C 2.167 178.700 176.870 -0.561 0.000 1.120 322 L CA 1.173 55.740 54.840 -0.455 0.000 0.799 322 L CB -0.946 40.909 42.059 -0.341 0.000 0.925 322 L HN 0.329 nan 8.230 nan 0.000 0.446 323 G N 0.563 109.060 108.800 -0.505 0.000 2.175 323 G HA2 -0.289 3.671 3.960 0.000 0.000 0.244 323 G HA3 -0.289 3.671 3.960 0.000 0.000 0.244 323 G C 0.841 175.443 174.900 -0.496 0.000 0.982 323 G CA 0.295 45.154 45.100 -0.402 0.000 0.641 323 G HN 0.496 nan 8.290 nan 0.000 0.527 324 I N -2.813 117.267 120.570 -0.816 0.000 3.241 324 I HA 0.244 4.414 4.170 0.000 0.000 0.280 324 I C 1.468 177.695 176.117 0.184 0.000 1.320 324 I CA 0.752 61.592 61.300 -0.767 0.000 1.413 324 I CB -0.413 37.035 38.000 -0.920 0.000 1.060 324 I HN 0.020 nan 8.210 nan 0.000 0.500 325 F N 1.177 121.104 119.950 -0.039 0.000 2.682 325 F HA 0.300 4.827 4.527 0.000 0.000 0.308 325 F C 1.601 177.447 175.800 0.076 0.000 1.093 325 F CA -1.062 56.971 58.000 0.054 0.000 1.244 325 F CB -0.782 38.230 39.000 0.021 0.000 1.052 325 F HN 0.145 nan 8.300 nan 0.000 0.573 326 S N -0.508 115.334 115.700 0.237 0.000 2.686 326 S HA 0.194 4.664 4.470 0.000 0.000 0.270 326 S C 0.887 175.608 174.600 0.201 0.000 1.194 326 S CA -0.452 57.851 58.200 0.173 0.000 0.990 326 S CB 1.260 64.515 63.200 0.091 0.000 1.029 326 S HN 0.135 nan 8.310 nan 0.000 0.560 327 D N 0.206 120.691 120.400 0.141 0.000 2.305 327 D HA 0.027 4.667 4.640 0.000 0.000 0.206 327 D C 0.473 176.843 176.300 0.117 0.000 0.974 327 D CA 0.407 54.479 54.000 0.120 0.000 0.871 327 D CB 0.009 40.857 40.800 0.080 0.000 0.947 327 D HN 0.706 nan 8.370 nan 0.000 0.516 328 K N 1.960 122.437 120.400 0.128 0.000 2.448 328 K HA 0.069 4.389 4.320 0.000 0.000 0.278 328 K C 0.188 176.866 176.600 0.130 0.000 1.009 328 K CA -0.057 56.297 56.287 0.112 0.000 0.995 328 K CB 1.214 33.775 32.500 0.102 0.000 0.917 328 K HN -0.262 nan 8.250 nan 0.000 0.481 329 K N 2.423 122.855 120.400 0.053 0.000 2.234 329 K HA 0.085 4.405 4.320 0.000 0.000 0.251 329 K C 0.494 177.053 176.600 -0.068 0.000 1.011 329 K CA -0.168 56.104 56.287 -0.024 0.000 0.889 329 K CB 0.267 32.747 32.500 -0.034 0.000 1.011 329 K HN 0.504 nan 8.250 nan 0.000 0.505 330 I N -0.417 120.008 120.570 -0.241 0.000 3.842 330 I HA 0.137 4.307 4.170 0.000 0.000 0.273 330 I C 0.467 176.509 176.117 -0.125 0.000 1.348 330 I CA -0.715 60.392 61.300 -0.321 0.000 0.948 330 I CB 1.137 38.701 38.000 -0.727 0.000 1.534 330 I HN 0.420 nan 8.210 nan 0.000 0.656 331 T N 1.459 115.961 114.554 -0.088 0.000 3.444 331 T HA 0.278 4.628 4.350 0.000 0.000 0.265 331 T C -2.470 172.202 174.700 -0.046 0.000 1.537 331 T CA -1.006 61.077 62.100 -0.029 0.000 1.530 331 T CB -0.193 68.692 68.868 0.029 0.000 0.958 331 T HN 0.239 nan 8.240 nan 0.000 0.684 332 P HA -0.052 nan 4.420 nan 0.000 0.252 332 P C 0.333 177.613 177.300 -0.033 0.000 1.136 332 P CA 0.541 63.595 63.100 -0.077 0.000 0.778 332 P CB 0.252 31.905 31.700 -0.078 0.000 0.722 333 R N 2.690 123.179 120.500 -0.018 0.000 2.629 333 R HA 0.341 4.681 4.340 0.000 0.000 0.408 333 R C 1.293 177.597 176.300 0.007 0.000 1.057 333 R CA 0.316 56.419 56.100 0.005 0.000 1.119 333 R CB 0.588 30.903 30.300 0.025 0.000 1.403 333 R HN 0.746 nan 8.270 nan 0.000 0.576 334 G N 1.579 110.376 108.800 -0.005 0.000 4.244 334 G HA2 -0.340 3.620 3.960 0.000 0.000 0.222 334 G HA3 -0.340 3.620 3.960 0.000 0.000 0.222 334 G C -0.131 174.769 174.900 -0.000 0.000 1.665 334 G CA 0.075 45.175 45.100 -0.000 0.000 1.315 334 G HN 0.486 nan 8.290 nan 0.000 0.637 335 N N 0.633 119.338 118.700 0.007 0.000 2.815 335 N HA 0.789 5.530 4.740 0.000 0.000 0.315 335 N C 1.362 176.879 175.510 0.012 0.000 1.320 335 N CA 0.825 53.877 53.050 0.003 0.000 0.846 335 N CB 0.785 39.277 38.487 0.008 0.000 1.344 335 N HN 1.132 nan 8.380 nan 0.000 0.593 336 A N -0.118 122.699 122.820 -0.005 0.000 1.851 336 A HA -0.140 4.180 4.320 0.000 0.000 0.216 336 A C 1.934 179.602 177.584 0.139 0.000 1.195 336 A CA 1.749 53.798 52.037 0.020 0.000 0.622 336 A CB -1.331 17.608 19.000 -0.102 0.000 0.831 336 A HN 0.664 nan 8.150 nan 0.000 0.444 337 L N 0.418 121.704 121.223 0.106 0.000 1.978 337 L HA -0.264 4.076 4.340 0.000 0.000 0.218 337 L C 1.878 178.816 176.870 0.113 0.000 1.075 337 L CA 2.821 57.733 54.840 0.119 0.000 0.767 337 L CB -0.789 41.317 42.059 0.078 0.000 0.890 337 L HN 0.470 nan 8.230 nan 0.000 0.434 338 D N -1.561 118.890 120.400 0.084 0.000 2.144 338 D HA -0.153 4.487 4.640 0.000 0.000 0.199 338 D C 1.976 178.329 176.300 0.088 0.000 0.984 338 D CA 1.867 55.910 54.000 0.072 0.000 0.834 338 D CB -0.083 40.748 40.800 0.052 0.000 0.955 338 D HN 0.451 nan 8.370 nan 0.000 0.465 339 T N 1.523 116.141 114.554 0.106 0.000 2.737 339 T HA -0.117 4.233 4.350 0.000 0.000 0.265 339 T C 1.953 176.828 174.700 0.291 0.000 1.038 339 T CA 0.370 62.545 62.100 0.125 0.000 1.144 339 T CB -0.255 68.641 68.868 0.047 0.000 0.866 339 T HN 0.020 nan 8.240 nan 0.000 0.434 340 L N 0.925 122.378 121.223 0.384 0.000 2.083 340 L HA -0.022 4.319 4.340 0.000 0.000 0.209 340 L C 2.454 179.428 176.870 0.173 0.000 1.083 340 L CA 1.448 56.538 54.840 0.418 0.000 0.752 340 L CB -0.958 41.353 42.059 0.420 0.000 0.899 340 L HN 0.301 nan 8.230 nan 0.000 0.433 341 C N -0.475 118.882 119.300 0.095 0.000 2.413 341 C HA -0.169 4.291 4.460 0.000 0.000 0.276 341 C C 2.999 177.966 174.990 -0.040 0.000 1.248 341 C CA 0.642 59.637 59.018 -0.037 0.000 1.742 341 C CB -1.612 26.111 27.740 -0.029 0.000 2.017 341 C HN 0.744 nan 8.230 nan 0.000 0.481 342 A N 0.509 123.359 122.820 0.051 0.000 1.884 342 A HA -0.274 4.046 4.320 0.000 0.000 0.219 342 A C 2.185 179.803 177.584 0.057 0.000 1.197 342 A CA 2.924 54.996 52.037 0.059 0.000 0.637 342 A CB -1.299 17.758 19.000 0.095 0.000 0.827 342 A HN 0.594 nan 8.150 nan 0.000 0.450 343 T N 0.474 115.103 114.554 0.124 0.000 2.821 343 T HA -0.033 4.317 4.350 0.000 0.000 0.267 343 T C 1.778 176.454 174.700 -0.040 0.000 1.046 343 T CA 1.356 63.502 62.100 0.077 0.000 1.139 343 T CB -0.373 68.565 68.868 0.117 0.000 0.871 343 T HN 0.380 nan 8.240 nan 0.000 0.454 344 L N 0.887 122.059 121.223 -0.084 0.000 2.083 344 L HA -0.083 4.257 4.340 0.000 0.000 0.209 344 L C 2.868 179.635 176.870 -0.171 0.000 1.083 344 L CA 1.070 55.818 54.840 -0.153 0.000 0.752 344 L CB -0.645 41.217 42.059 -0.329 0.000 0.899 344 L HN 0.213 nan 8.230 nan 0.000 0.433 345 E N 0.457 120.542 120.200 -0.192 0.000 2.023 345 E HA -0.291 4.059 4.350 0.000 0.000 0.196 345 E C 1.916 178.518 176.600 0.004 0.000 1.003 345 E CA 1.611 57.952 56.400 -0.099 0.000 0.809 345 E CB -0.344 29.327 29.700 -0.048 0.000 0.755 345 E HN 0.569 nan 8.360 nan 0.000 0.449 346 E N 1.109 121.309 120.200 -0.000 0.000 2.038 346 E HA -0.232 4.118 4.350 0.000 0.000 0.195 346 E C 1.964 178.561 176.600 -0.005 0.000 1.000 346 E CA 1.436 57.842 56.400 0.009 0.000 0.803 346 E CB 0.055 29.757 29.700 0.002 0.000 0.750 346 E HN -0.091 nan 8.360 nan 0.000 0.448 347 K N -0.322 120.049 120.400 -0.048 0.000 2.217 347 K HA 0.080 4.400 4.320 0.000 0.000 0.202 347 K C 0.576 177.230 176.600 0.090 0.000 1.051 347 K CA 0.912 57.143 56.287 -0.094 0.000 0.952 347 K CB 0.239 32.560 32.500 -0.298 0.000 0.736 347 K HN 0.187 nan 8.250 nan 0.000 0.453 348 M N 1.600 121.286 119.600 0.144 0.000 2.386 348 M HA 0.243 4.723 4.480 0.000 0.000 0.245 348 M C -1.099 175.276 176.300 0.125 0.000 0.982 348 M CA -0.119 55.301 55.300 0.201 0.000 0.860 348 M CB 1.354 34.153 32.600 0.332 0.000 1.371 348 M HN -0.099 nan 8.290 nan 0.000 0.425 349 Q N 0.358 120.183 119.800 0.041 0.000 2.451 349 Q HA 0.547 4.887 4.340 0.000 0.000 0.281 349 Q C -1.098 174.872 176.000 -0.051 0.000 1.099 349 Q CA -0.950 54.855 55.803 0.004 0.000 0.806 349 Q CB 2.817 31.622 28.738 0.112 0.000 1.419 349 Q HN 0.348 nan 8.270 nan 0.000 0.427 350 F N 1.697 121.659 119.950 0.020 0.000 2.571 350 F HA 0.048 4.575 4.527 0.000 0.000 0.384 350 F C 0.753 176.586 175.800 0.054 0.000 1.058 350 F CA 0.757 58.770 58.000 0.020 0.000 1.200 350 F CB 0.359 39.360 39.000 0.001 0.000 1.077 350 F HN 0.273 nan 8.300 nan 0.000 0.558 351 E N 1.123 121.450 120.200 0.211 0.000 2.263 351 E HA 0.234 4.584 4.350 0.000 0.000 0.264 351 E C -0.749 175.936 176.600 0.143 0.000 0.923 351 E CA -1.394 55.099 56.400 0.154 0.000 0.802 351 E CB 1.256 31.020 29.700 0.106 0.000 1.228 351 E HN 0.395 nan 8.360 nan 0.000 0.417 352 E N 0.073 120.339 120.200 0.110 0.000 3.142 352 E HA -0.175 4.175 4.350 0.000 0.000 0.276 352 E C 0.862 177.512 176.600 0.083 0.000 0.887 352 E CA 2.053 58.505 56.400 0.087 0.000 0.975 352 E CB -0.122 29.617 29.700 0.065 0.000 0.937 352 E HN 0.726 nan 8.360 nan 0.000 0.516 353 G N 3.316 112.160 108.800 0.073 0.000 2.267 353 G HA2 -0.346 3.614 3.960 0.000 0.000 0.257 353 G HA3 -0.346 3.614 3.960 0.000 0.000 0.257 353 G C 0.112 175.063 174.900 0.086 0.000 0.998 353 G CA 0.473 45.611 45.100 0.064 0.000 0.620 353 G HN 0.579 nan 8.290 nan 0.000 0.529 354 E N 0.870 121.151 120.200 0.134 0.000 2.349 354 E HA 0.572 4.922 4.350 0.000 0.000 0.262 354 E C 0.686 177.411 176.600 0.207 0.000 1.088 354 E CA -0.298 56.222 56.400 0.199 0.000 0.899 354 E CB 0.568 30.436 29.700 0.281 0.000 1.044 354 E HN 0.679 nan 8.360 nan 0.000 0.420 355 R N 0.693 121.341 120.500 0.247 0.000 2.740 355 R HA 0.315 4.655 4.340 0.000 0.000 0.273 355 R C -1.154 175.289 176.300 0.239 0.000 0.998 355 R CA -0.929 55.256 56.100 0.141 0.000 0.900 355 R CB 1.151 31.538 30.300 0.145 0.000 1.223 355 R HN 0.514 nan 8.270 nan 0.000 0.466 356 D N 1.526 121.905 120.400 -0.034 0.000 2.506 356 D HA 0.514 5.154 4.640 0.000 0.000 0.272 356 D C -0.574 175.755 176.300 0.049 0.000 1.214 356 D CA -0.674 53.353 54.000 0.044 0.000 1.067 356 D CB 1.042 41.683 40.800 -0.265 0.000 1.117 356 D HN 0.368 nan 8.370 nan 0.000 0.578 357 L N -0.670 120.540 121.223 -0.022 0.000 2.482 357 L HA 0.494 4.834 4.340 0.000 0.000 0.263 357 L C -1.771 174.994 176.870 -0.175 0.000 0.957 357 L CA -0.696 54.044 54.840 -0.167 0.000 0.836 357 L CB 2.168 44.089 42.059 -0.230 0.000 1.324 357 L HN 0.296 nan 8.230 nan 0.000 0.406 358 V N 5.505 125.301 119.914 -0.195 0.000 2.384 358 V HA 0.622 4.742 4.120 0.000 0.000 0.287 358 V C -0.343 175.605 176.094 -0.243 0.000 1.020 358 V CA -0.300 61.884 62.300 -0.192 0.000 0.850 358 V CB 1.554 33.290 31.823 -0.144 0.000 0.987 358 V HN 0.860 nan 8.190 nan 0.000 0.436 359 M N 7.310 126.721 119.600 -0.314 0.000 2.134 359 M HA 0.670 5.150 4.480 0.000 0.000 0.310 359 M C -1.755 174.301 176.300 -0.406 0.000 0.966 359 M CA -0.492 54.570 55.300 -0.397 0.000 0.922 359 M CB 1.409 33.642 32.600 -0.610 0.000 1.537 359 M HN 0.543 nan 8.290 nan 0.000 0.424 360 L N 4.644 125.664 121.223 -0.340 0.000 2.376 360 L HA 0.700 5.040 4.340 0.000 0.000 0.275 360 L C -1.642 175.009 176.870 -0.366 0.000 0.987 360 L CA 0.180 54.811 54.840 -0.350 0.000 0.828 360 L CB 1.843 43.719 42.059 -0.305 0.000 1.249 360 L HN 0.843 nan 8.230 nan 0.000 0.409 361 Q N 3.675 123.245 119.800 -0.384 0.000 2.271 361 Q HA 0.404 4.745 4.340 0.000 0.000 0.268 361 Q C -1.643 174.172 176.000 -0.309 0.000 1.021 361 Q CA -0.715 54.897 55.803 -0.319 0.000 0.802 361 Q CB 1.442 30.038 28.738 -0.237 0.000 1.282 361 Q HN 0.715 nan 8.270 nan 0.000 0.431 362 H N 2.295 121.272 119.070 -0.156 0.000 2.472 362 H HA 0.456 5.012 4.556 0.000 0.000 0.335 362 H C -0.801 174.295 175.328 -0.386 0.000 1.136 362 H CA -0.399 55.428 56.048 -0.368 0.000 1.264 362 H CB 1.719 31.326 29.762 -0.259 0.000 1.486 362 H HN 0.448 nan 8.280 nan 0.000 0.517 363 K N 2.524 122.629 120.400 -0.492 0.000 2.471 363 K HA 0.365 4.686 4.320 0.000 0.000 0.252 363 K C -1.699 174.642 176.600 -0.431 0.000 0.938 363 K CA -0.538 55.590 56.287 -0.265 0.000 0.796 363 K CB 0.993 33.446 32.500 -0.079 0.000 1.161 363 K HN 0.273 nan 8.250 nan 0.000 0.425 364 F N 2.365 122.376 119.950 0.100 0.000 2.493 364 F HA 0.326 4.853 4.527 0.000 0.000 0.329 364 F C 0.117 175.970 175.800 0.089 0.000 1.126 364 F CA -0.831 57.238 58.000 0.115 0.000 0.937 364 F CB 1.831 40.902 39.000 0.118 0.000 1.146 364 F HN 0.259 nan 8.300 nan 0.000 0.442 365 E N 4.926 125.276 120.200 0.250 0.000 2.055 365 E HA 0.431 4.781 4.350 0.000 0.000 0.274 365 E C -0.624 176.077 176.600 0.168 0.000 0.949 365 E CA -0.216 56.286 56.400 0.171 0.000 0.775 365 E CB 1.956 31.734 29.700 0.129 0.000 1.097 365 E HN 0.538 nan 8.360 nan 0.000 0.404 366 I N 1.606 122.259 120.570 0.139 0.000 2.525 366 I HA 0.191 4.362 4.170 0.000 0.000 0.301 366 I C 0.323 176.486 176.117 0.077 0.000 0.992 366 I CA -0.577 60.785 61.300 0.102 0.000 1.162 366 I CB 1.714 39.756 38.000 0.071 0.000 1.332 366 I HN 0.371 nan 8.210 nan 0.000 0.458 367 E N 5.536 125.778 120.200 0.069 0.000 2.207 367 E HA 0.321 4.671 4.350 0.000 0.000 0.250 367 E C -0.847 175.782 176.600 0.048 0.000 0.890 367 E CA -0.488 55.946 56.400 0.057 0.000 0.749 367 E CB 0.756 30.491 29.700 0.058 0.000 1.193 367 E HN 0.607 nan 8.360 nan 0.000 0.423 368 N N 2.734 121.457 118.700 0.038 0.000 2.260 368 N HA -0.049 4.691 4.740 0.000 0.000 0.230 368 N C 1.051 176.578 175.510 0.029 0.000 1.323 368 N CA -0.044 53.024 53.050 0.030 0.000 0.897 368 N CB 0.694 39.196 38.487 0.024 0.000 1.146 368 N HN 0.435 nan 8.380 nan 0.000 0.460 369 K N 0.623 121.037 120.400 0.024 0.000 2.057 369 K HA -0.184 4.136 4.320 0.000 0.000 0.207 369 K C 0.631 177.242 176.600 0.018 0.000 1.049 369 K CA 1.752 58.051 56.287 0.020 0.000 0.931 369 K CB -0.082 32.428 32.500 0.016 0.000 0.714 369 K HN 0.659 nan 8.250 nan 0.000 0.440 370 D N -1.317 119.093 120.400 0.017 0.000 2.352 370 D HA 0.029 4.669 4.640 0.000 0.000 0.232 370 D C 1.069 177.380 176.300 0.018 0.000 1.055 370 D CA 0.845 54.855 54.000 0.016 0.000 0.891 370 D CB 0.181 40.990 40.800 0.014 0.000 0.897 370 D HN 0.478 nan 8.370 nan 0.000 0.529 371 G N 0.181 108.994 108.800 0.022 0.000 2.284 371 G HA2 -0.324 3.636 3.960 0.000 0.000 0.247 371 G HA3 -0.324 3.636 3.960 0.000 0.000 0.247 371 G C 0.512 175.428 174.900 0.027 0.000 1.012 371 G CA 0.406 45.521 45.100 0.024 0.000 0.618 371 G HN 0.915 nan 8.290 nan 0.000 0.521 372 S N 0.510 116.225 115.700 0.025 0.000 2.568 372 S HA 0.595 5.065 4.470 0.000 0.000 0.282 372 S C 0.320 174.940 174.600 0.034 0.000 1.338 372 S CA 0.235 58.452 58.200 0.027 0.000 1.045 372 S CB 1.256 64.470 63.200 0.025 0.000 0.873 372 S HN 0.697 nan 8.310 nan 0.000 0.516 373 R N 1.397 121.919 120.500 0.037 0.000 2.664 373 R HA 0.595 4.935 4.340 0.000 0.000 0.286 373 R C -0.327 176.002 176.300 0.049 0.000 0.967 373 R CA -0.705 55.422 56.100 0.046 0.000 0.933 373 R CB 1.620 31.949 30.300 0.048 0.000 1.146 373 R HN 0.931 nan 8.270 nan 0.000 0.468 374 E N 0.292 120.527 120.200 0.059 0.000 2.433 374 E HA 0.459 4.809 4.350 0.000 0.000 0.278 374 E C -1.290 175.364 176.600 0.089 0.000 0.976 374 E CA -1.000 55.440 56.400 0.065 0.000 0.793 374 E CB 2.077 31.811 29.700 0.057 0.000 1.311 374 E HN 0.259 nan 8.360 nan 0.000 0.460 375 T N 0.772 115.385 114.554 0.098 0.000 2.829 375 T HA 0.530 4.880 4.350 0.000 0.000 0.280 375 T C -0.798 173.992 174.700 0.151 0.000 0.999 375 T CA -0.715 61.462 62.100 0.129 0.000 0.983 375 T CB 1.206 70.138 68.868 0.108 0.000 0.968 375 T HN 0.347 nan 8.240 nan 0.000 0.446 376 R N 1.624 122.259 120.500 0.226 0.000 2.628 376 R HA 0.630 4.970 4.340 0.000 0.000 0.288 376 R C -0.772 175.755 176.300 0.378 0.000 0.980 376 R CA -0.590 55.666 56.100 0.261 0.000 0.891 376 R CB 1.611 32.038 30.300 0.212 0.000 1.188 376 R HN 0.845 nan 8.270 nan 0.000 0.450 377 T N -1.066 113.659 114.554 0.284 0.000 2.912 377 T HA 0.477 4.827 4.350 0.000 0.000 0.288 377 T C -0.507 174.362 174.700 0.282 0.000 1.030 377 T CA -0.715 61.536 62.100 0.252 0.000 1.020 377 T CB 1.906 70.860 68.868 0.144 0.000 1.056 377 T HN 0.292 nan 8.240 nan 0.000 0.480 378 S N 1.101 116.973 115.700 0.287 0.000 2.659 378 S HA 0.660 5.131 4.470 0.000 0.000 0.312 378 S C -0.901 173.730 174.600 0.051 0.000 1.114 378 S CA -0.627 57.723 58.200 0.249 0.000 1.063 378 S CB 0.517 64.016 63.200 0.499 0.000 0.996 378 S HN 0.818 nan 8.310 nan 0.000 0.478 379 S N 3.770 119.473 115.700 0.004 0.000 2.513 379 S HA 0.739 5.209 4.470 0.000 0.000 0.299 379 S C -1.453 173.092 174.600 -0.091 0.000 1.087 379 S CA -0.684 57.484 58.200 -0.053 0.000 1.012 379 S CB 1.632 64.870 63.200 0.063 0.000 1.044 379 S HN 0.642 nan 8.310 nan 0.000 0.485 380 L N 2.450 123.594 121.223 -0.132 0.000 2.446 380 L HA 0.655 4.995 4.340 0.000 0.000 0.268 380 L C -1.391 175.423 176.870 -0.095 0.000 0.975 380 L CA -0.431 54.336 54.840 -0.122 0.000 0.848 380 L CB 1.082 43.032 42.059 -0.182 0.000 1.225 380 L HN 0.903 nan 8.230 nan 0.000 0.410 381 C N 5.120 124.413 119.300 -0.012 0.000 2.356 381 C HA 0.762 5.223 4.460 0.000 0.000 0.324 381 C C -0.556 174.447 174.990 0.023 0.000 1.167 381 C CA -0.220 58.801 59.018 0.004 0.000 1.420 381 C CB 0.191 28.041 27.740 0.184 0.000 2.036 381 C HN 0.981 nan 8.230 nan 0.000 0.435 382 E N 3.581 123.748 120.200 -0.056 0.000 2.314 382 E HA 0.552 4.902 4.350 0.000 0.000 0.272 382 E C -1.737 174.837 176.600 -0.042 0.000 0.884 382 E CA -0.485 55.926 56.400 0.019 0.000 0.753 382 E CB 1.674 31.389 29.700 0.024 0.000 1.213 382 E HN 0.706 nan 8.360 nan 0.000 0.432 383 Y N 0.311 120.646 120.300 0.058 0.000 2.387 383 Y HA 0.514 5.065 4.550 0.000 0.000 0.336 383 Y C 0.897 176.811 175.900 0.023 0.000 1.067 383 Y CA -0.328 57.804 58.100 0.054 0.000 1.114 383 Y CB 1.986 40.489 38.460 0.071 0.000 1.208 383 Y HN 0.596 nan 8.280 nan 0.000 0.458 384 G N 0.637 109.525 108.800 0.147 0.000 2.580 384 G HA2 0.500 4.460 3.960 0.000 0.000 0.278 384 G HA3 0.500 4.460 3.960 0.000 0.000 0.278 384 G C -0.598 174.342 174.900 0.067 0.000 1.212 384 G CA -0.524 44.613 45.100 0.062 0.000 0.939 384 G HN 0.840 nan 8.290 nan 0.000 0.513 385 A N 0.599 123.442 122.820 0.038 0.000 2.407 385 A HA 0.599 4.919 4.320 0.000 0.000 0.248 385 A C -2.070 175.521 177.584 0.011 0.000 1.082 385 A CA -0.920 51.129 52.037 0.020 0.000 0.785 385 A CB 0.069 19.066 19.000 -0.005 0.000 1.020 385 A HN 0.470 nan 8.150 nan 0.000 0.489 386 P HA 0.044 nan 4.420 nan 0.000 0.266 386 P C -0.333 176.982 177.300 0.026 0.000 1.195 386 P CA -0.107 63.009 63.100 0.027 0.000 0.768 386 P CB 0.270 31.985 31.700 0.025 0.000 0.838 387 I N 3.111 123.708 120.570 0.045 0.000 2.576 387 I HA 0.118 4.288 4.170 0.000 0.000 0.288 387 I C 1.649 177.801 176.117 0.059 0.000 1.126 387 I CA 1.355 62.691 61.300 0.060 0.000 1.362 387 I CB -0.966 37.102 38.000 0.113 0.000 1.419 387 I HN 0.757 nan 8.210 nan 0.000 0.533 388 G N 4.958 113.786 108.800 0.046 0.000 3.898 388 G HA2 -0.174 3.786 3.960 0.000 0.000 0.196 388 G HA3 -0.174 3.786 3.960 0.000 0.000 0.196 388 G C 0.329 175.241 174.900 0.020 0.000 1.322 388 G CA 0.103 45.225 45.100 0.037 0.000 0.942 388 G HN 0.625 nan 8.290 nan 0.000 0.400 389 S N 0.658 116.364 115.700 0.011 0.000 2.617 389 S HA 0.484 4.954 4.470 0.000 0.000 0.255 389 S C 1.495 176.086 174.600 -0.015 0.000 1.318 389 S CA 0.900 59.096 58.200 -0.007 0.000 0.978 389 S CB 1.237 64.428 63.200 -0.015 0.000 0.961 389 S HN 1.522 nan 8.310 nan 0.000 0.582 390 G N -0.808 107.969 108.800 -0.038 0.000 3.233 390 G HA2 0.468 4.429 3.960 0.000 0.000 0.227 390 G HA3 0.468 4.429 3.960 0.000 0.000 0.227 390 G C 0.523 175.350 174.900 -0.122 0.000 1.175 390 G CA -0.104 44.962 45.100 -0.056 0.000 0.781 390 G HN 0.960 nan 8.290 nan 0.000 0.542 391 G N -0.513 108.213 108.800 -0.123 0.000 2.562 391 G HA2 0.448 4.408 3.960 0.000 0.000 0.275 391 G HA3 0.448 4.408 3.960 0.000 0.000 0.275 391 G C -0.746 174.088 174.900 -0.109 0.000 1.196 391 G CA -0.617 44.355 45.100 -0.213 0.000 0.908 391 G HN 0.098 nan 8.290 nan 0.000 0.524 392 Y N -0.065 120.242 120.300 0.012 0.000 2.307 392 Y HA 0.395 4.945 4.550 0.000 0.000 0.324 392 Y C 1.331 177.220 175.900 -0.020 0.000 1.238 392 Y CA -1.032 57.071 58.100 0.005 0.000 1.280 392 Y CB 0.884 39.348 38.460 0.006 0.000 1.248 392 Y HN 0.592 nan 8.280 nan 0.000 0.508 393 S N 0.393 116.169 115.700 0.126 0.000 2.624 393 S HA 0.457 4.927 4.470 0.000 0.000 0.263 393 S C 1.174 175.778 174.600 0.007 0.000 1.287 393 S CA -0.340 57.845 58.200 -0.024 0.000 0.990 393 S CB 1.075 64.176 63.200 -0.165 0.000 0.950 393 S HN 0.846 nan 8.310 nan 0.000 0.561 394 A N 0.917 123.717 122.820 -0.034 0.000 1.898 394 A HA -0.047 4.274 4.320 0.000 0.000 0.216 394 A C 2.118 179.671 177.584 -0.052 0.000 1.181 394 A CA 1.791 53.815 52.037 -0.021 0.000 0.620 394 A CB -0.986 17.993 19.000 -0.035 0.000 0.819 394 A HN 0.878 nan 8.150 nan 0.000 0.442 395 M N 0.435 119.986 119.600 -0.081 0.000 2.080 395 M HA -0.103 4.377 4.480 0.000 0.000 0.260 395 M C 2.160 178.418 176.300 -0.070 0.000 1.068 395 M CA 1.928 57.182 55.300 -0.076 0.000 1.109 395 M CB -0.655 31.900 32.600 -0.076 0.000 1.342 395 M HN 0.379 nan 8.290 nan 0.000 0.405 396 A N -0.236 122.549 122.820 -0.058 0.000 1.877 396 A HA -0.225 4.096 4.320 0.000 0.000 0.216 396 A C 2.265 179.747 177.584 -0.169 0.000 1.186 396 A CA 2.170 54.165 52.037 -0.071 0.000 0.620 396 A CB -0.889 18.107 19.000 -0.007 0.000 0.822 396 A HN 0.631 nan 8.150 nan 0.000 0.443 397 K N -0.152 120.165 120.400 -0.137 0.000 2.002 397 K HA -0.067 4.253 4.320 0.000 0.000 0.209 397 K C 1.790 178.301 176.600 -0.149 0.000 1.048 397 K CA 1.568 57.755 56.287 -0.168 0.000 0.930 397 K CB -0.361 32.153 32.500 0.023 0.000 0.714 397 K HN 0.455 nan 8.250 nan 0.000 0.438 398 L N 0.877 122.041 121.223 -0.098 0.000 2.362 398 L HA -0.107 4.233 4.340 0.000 0.000 0.219 398 L C 2.131 178.934 176.870 -0.111 0.000 1.134 398 L CA 0.338 55.120 54.840 -0.096 0.000 0.807 398 L CB -0.070 41.941 42.059 -0.079 0.000 0.927 398 L HN 0.098 nan 8.230 nan 0.000 0.447 399 V N -0.575 119.267 119.914 -0.120 0.000 2.490 399 V HA 0.057 4.177 4.120 0.000 0.000 0.238 399 V C 2.536 178.546 176.094 -0.140 0.000 1.056 399 V CA 1.476 63.707 62.300 -0.115 0.000 1.075 399 V CB -0.599 31.168 31.823 -0.093 0.000 0.746 399 V HN 0.420 nan 8.190 nan 0.000 0.479 400 G N 0.118 108.815 108.800 -0.172 0.000 2.422 400 G HA2 -0.178 3.782 3.960 0.000 0.000 0.218 400 G HA3 -0.178 3.782 3.960 0.000 0.000 0.218 400 G C 1.640 176.393 174.900 -0.245 0.000 1.146 400 G CA 1.369 46.346 45.100 -0.206 0.000 0.769 400 G HN 0.328 nan 8.290 nan 0.000 0.547 401 V N 1.853 121.589 119.914 -0.295 0.000 2.307 401 V HA -0.087 4.033 4.120 0.000 0.000 0.245 401 V C 0.334 176.216 176.094 -0.355 0.000 1.045 401 V CA 2.064 64.127 62.300 -0.394 0.000 1.024 401 V CB -1.065 30.452 31.823 -0.510 0.000 0.651 401 V HN 0.263 nan 8.190 nan 0.000 0.449 402 P HA -0.172 nan 4.420 nan 0.000 0.216 402 P C 1.997 179.192 177.300 -0.175 0.000 1.150 402 P CA 1.615 64.602 63.100 -0.190 0.000 0.837 402 P CB -0.200 31.430 31.700 -0.116 0.000 0.786 403 C N -0.380 118.824 119.300 -0.161 0.000 2.432 403 C HA -0.069 4.391 4.460 0.000 0.000 0.277 403 C C 2.800 177.703 174.990 -0.145 0.000 1.249 403 C CA 1.568 60.507 59.018 -0.130 0.000 1.725 403 C CB -1.662 26.009 27.740 -0.114 0.000 2.028 403 C HN 0.209 nan 8.230 nan 0.000 0.477 404 A N -0.062 122.652 122.820 -0.177 0.000 1.877 404 A HA -0.056 4.264 4.320 0.000 0.000 0.216 404 A C 2.356 179.817 177.584 -0.205 0.000 1.186 404 A CA 2.225 54.163 52.037 -0.164 0.000 0.620 404 A CB -0.964 17.937 19.000 -0.165 0.000 0.822 404 A HN 0.481 nan 8.150 nan 0.000 0.443 405 V N -0.022 119.715 119.914 -0.294 0.000 2.332 405 V HA -0.294 3.826 4.120 0.000 0.000 0.248 405 V C 3.061 178.830 176.094 -0.541 0.000 1.055 405 V CA 2.045 64.065 62.300 -0.468 0.000 1.038 405 V CB -1.269 30.265 31.823 -0.481 0.000 0.651 405 V HN 0.631 nan 8.190 nan 0.000 0.450 406 A N -0.372 122.272 122.820 -0.292 0.000 1.902 406 A HA -0.172 4.149 4.320 0.000 0.000 0.217 406 A C 2.413 179.960 177.584 -0.063 0.000 1.181 406 A CA 2.130 54.089 52.037 -0.131 0.000 0.623 406 A CB -0.732 18.228 19.000 -0.067 0.000 0.818 406 A HN 0.327 nan 8.150 nan 0.000 0.443 407 V N 0.268 120.134 119.914 -0.080 0.000 2.255 407 V HA -0.330 3.790 4.120 0.000 0.000 0.247 407 V C 2.498 178.597 176.094 0.007 0.000 1.051 407 V CA 2.535 64.817 62.300 -0.029 0.000 1.018 407 V CB -0.742 31.058 31.823 -0.039 0.000 0.641 407 V HN 0.590 nan 8.190 nan 0.000 0.445 408 K N -0.690 119.691 120.400 -0.032 0.000 2.032 408 K HA -0.181 4.139 4.320 0.000 0.000 0.209 408 K C 2.107 178.832 176.600 0.207 0.000 1.048 408 K CA 1.717 58.031 56.287 0.045 0.000 0.927 408 K CB -0.384 32.110 32.500 -0.010 0.000 0.712 408 K HN 0.299 nan 8.250 nan 0.000 0.441 409 F N 0.902 120.854 119.950 0.003 0.000 2.161 409 F HA -0.151 4.376 4.527 0.000 0.000 0.300 409 F C 2.285 178.070 175.800 -0.026 0.000 1.089 409 F CA 0.635 58.630 58.000 -0.007 0.000 1.282 409 F CB -0.946 38.049 39.000 -0.009 0.000 1.010 409 F HN -0.219 nan 8.300 nan 0.000 0.485 410 V N -0.162 119.843 119.914 0.152 0.000 2.809 410 V HA -0.216 3.905 4.120 0.000 0.000 0.256 410 V C 2.344 178.456 176.094 0.031 0.000 1.080 410 V CA 1.069 63.373 62.300 0.008 0.000 1.102 410 V CB -0.551 31.236 31.823 -0.060 0.000 0.705 410 V HN 0.256 nan 8.190 nan 0.000 0.475 411 L N 0.690 121.973 121.223 0.101 0.000 2.127 411 L HA -0.025 4.315 4.340 0.000 0.000 0.203 411 L C 2.107 179.038 176.870 0.101 0.000 1.080 411 L CA 1.383 56.296 54.840 0.122 0.000 0.768 411 L CB -0.508 41.614 42.059 0.104 0.000 0.924 411 L HN 0.487 nan 8.230 nan 0.000 0.444 412 D N -0.610 119.851 120.400 0.102 0.000 2.339 412 D HA 0.041 4.681 4.640 0.000 0.000 0.217 412 D C 1.422 177.743 176.300 0.035 0.000 1.050 412 D CA 0.751 54.795 54.000 0.074 0.000 0.856 412 D CB 0.405 41.260 40.800 0.092 0.000 0.922 412 D HN 0.264 nan 8.370 nan 0.000 0.518 413 G N -0.325 108.491 108.800 0.028 0.000 2.199 413 G HA2 -0.376 3.584 3.960 0.000 0.000 0.254 413 G HA3 -0.376 3.584 3.960 0.000 0.000 0.254 413 G C 1.256 176.118 174.900 -0.064 0.000 0.982 413 G CA 0.670 45.763 45.100 -0.013 0.000 0.632 413 G HN 0.357 nan 8.290 nan 0.000 0.529 414 T N 0.369 114.856 114.554 -0.111 0.000 2.737 414 T HA 0.004 4.354 4.350 0.000 0.000 0.269 414 T C 1.261 175.848 174.700 -0.189 0.000 1.040 414 T CA 1.399 63.331 62.100 -0.280 0.000 1.142 414 T CB -0.004 68.403 68.868 -0.767 0.000 0.861 414 T HN 0.500 nan 8.240 nan 0.000 0.456 415 I N 1.779 122.304 120.570 -0.076 0.000 2.371 415 I HA 0.201 4.371 4.170 0.000 0.000 0.282 415 I C 0.748 176.826 176.117 -0.064 0.000 1.031 415 I CA -0.316 60.961 61.300 -0.040 0.000 1.180 415 I CB 1.560 39.579 38.000 0.032 0.000 1.336 415 I HN 0.117 nan 8.210 nan 0.000 0.467 416 S N 1.808 117.469 115.700 -0.065 0.000 2.523 416 S HA 0.154 4.625 4.470 0.000 0.000 0.217 416 S C 0.442 175.008 174.600 -0.057 0.000 0.996 416 S CA -0.493 57.668 58.200 -0.065 0.000 0.921 416 S CB 0.021 63.196 63.200 -0.042 0.000 0.829 416 S HN 0.477 nan 8.310 nan 0.000 0.495 417 D N 3.176 123.546 120.400 -0.050 0.000 2.493 417 D HA 0.122 4.762 4.640 0.000 0.000 0.240 417 D C 0.121 176.397 176.300 -0.040 0.000 1.142 417 D CA 0.515 54.493 54.000 -0.036 0.000 0.872 417 D CB 0.557 41.339 40.800 -0.030 0.000 1.173 417 D HN 0.203 nan 8.370 nan 0.000 0.467 418 R N 1.022 121.511 120.500 -0.019 0.000 2.536 418 R HA 0.674 5.014 4.340 0.000 0.000 0.279 418 R C 0.785 177.086 176.300 0.001 0.000 1.001 418 R CA -0.561 55.537 56.100 -0.004 0.000 1.027 418 R CB 1.309 31.620 30.300 0.019 0.000 1.096 418 R HN 0.723 nan 8.270 nan 0.000 0.502 419 G N -0.250 108.557 108.800 0.011 0.000 2.483 419 G HA2 -0.215 3.745 3.960 0.000 0.000 0.521 419 G HA3 -0.215 3.745 3.960 0.000 0.000 0.521 419 G C -1.285 173.619 174.900 0.007 0.000 1.278 419 G CA -0.771 44.335 45.100 0.011 0.000 0.965 419 G HN 0.364 nan 8.290 nan 0.000 0.504 420 V N 1.808 121.725 119.914 0.006 0.000 2.356 420 V HA 0.480 4.600 4.120 0.000 0.000 0.258 420 V C 0.926 177.019 176.094 -0.002 0.000 1.065 420 V CA 0.079 62.382 62.300 0.004 0.000 0.935 420 V CB -0.165 31.664 31.823 0.010 0.000 1.061 420 V HN 0.617 nan 8.190 nan 0.000 0.484 421 L N 3.980 125.199 121.223 -0.006 0.000 2.335 421 L HA 1.037 5.377 4.340 0.000 0.000 0.268 421 L C 0.154 177.023 176.870 -0.001 0.000 1.016 421 L CA -0.747 54.088 54.840 -0.008 0.000 0.805 421 L CB 1.588 43.640 42.059 -0.012 0.000 1.311 421 L HN 0.587 nan 8.230 nan 0.000 0.456 422 A N -0.180 122.639 122.820 -0.003 0.000 2.606 422 A HA 0.736 5.056 4.320 0.000 0.000 0.293 422 A C -2.752 174.834 177.584 0.004 0.000 1.082 422 A CA -1.275 50.766 52.037 0.007 0.000 0.685 422 A CB 1.536 20.529 19.000 -0.013 0.000 1.284 422 A HN 0.445 nan 8.150 nan 0.000 0.408 423 P HA 0.210 nan 4.420 nan 0.000 0.256 423 P C -0.050 177.256 177.300 0.011 0.000 1.688 423 P CA 0.301 63.428 63.100 0.045 0.000 1.162 423 P CB 0.006 31.774 31.700 0.114 0.000 1.870 424 M N 0.991 120.584 119.600 -0.011 0.000 2.347 424 M HA 0.202 4.682 4.480 0.000 0.000 0.302 424 M C 0.037 176.331 176.300 -0.010 0.000 1.051 424 M CA -0.036 55.257 55.300 -0.011 0.000 0.988 424 M CB -0.781 31.800 32.600 -0.032 0.000 1.475 424 M HN 0.230 nan 8.290 nan 0.000 0.530 425 N N -2.046 116.644 118.700 -0.018 0.000 2.708 425 N HA 0.223 4.963 4.740 0.000 0.000 0.257 425 N C 0.395 175.885 175.510 -0.033 0.000 1.373 425 N CA -0.144 52.891 53.050 -0.027 0.000 0.843 425 N CB 0.563 39.036 38.487 -0.023 0.000 1.503 425 N HN -0.120 nan 8.380 nan 0.000 0.504 426 S N -0.342 115.333 115.700 -0.042 0.000 2.442 426 S HA -0.238 4.232 4.470 0.000 0.000 0.236 426 S C 1.450 176.026 174.600 -0.039 0.000 1.007 426 S CA 1.076 59.248 58.200 -0.047 0.000 0.965 426 S CB -0.372 62.798 63.200 -0.050 0.000 0.773 426 S HN 0.670 nan 8.310 nan 0.000 0.504 427 K N 1.008 121.388 120.400 -0.035 0.000 2.057 427 K HA -0.018 4.302 4.320 0.000 0.000 0.207 427 K C 1.950 178.529 176.600 -0.035 0.000 1.049 427 K CA 1.727 57.992 56.287 -0.038 0.000 0.931 427 K CB -0.234 32.245 32.500 -0.035 0.000 0.714 427 K HN 0.513 nan 8.250 nan 0.000 0.440 428 I N 0.477 121.035 120.570 -0.019 0.000 2.385 428 I HA -0.174 3.996 4.170 0.000 0.000 0.244 428 I C 1.790 177.924 176.117 0.028 0.000 1.089 428 I CA 0.798 62.101 61.300 0.005 0.000 1.410 428 I CB -0.362 37.646 38.000 0.014 0.000 1.117 428 I HN 0.248 nan 8.210 nan 0.000 0.429 429 N N 1.059 119.765 118.700 0.009 0.000 2.120 429 N HA -0.205 4.535 4.740 0.000 0.000 0.188 429 N C 1.256 176.762 175.510 -0.006 0.000 1.024 429 N CA 1.359 54.411 53.050 0.003 0.000 0.852 429 N CB -0.143 38.322 38.487 -0.036 0.000 1.003 429 N HN 0.269 nan 8.380 nan 0.000 0.424 430 D N 0.856 121.240 120.400 -0.026 0.000 2.106 430 D HA -0.104 4.536 4.640 0.000 0.000 0.191 430 D C -0.678 175.634 176.300 0.019 0.000 0.997 430 D CA 1.240 55.224 54.000 -0.027 0.000 0.834 430 D CB -1.493 39.284 40.800 -0.038 0.000 0.956 430 D HN 0.290 nan 8.370 nan 0.000 0.448 431 P HA -0.071 nan 4.420 nan 0.000 0.215 431 P C 1.828 179.329 177.300 0.334 0.000 1.157 431 P CA 0.762 63.898 63.100 0.060 0.000 0.863 431 P CB -0.008 31.598 31.700 -0.157 0.000 0.787 432 L N -1.956 119.466 121.223 0.332 0.000 2.012 432 L HA -0.207 4.133 4.340 0.000 0.000 0.210 432 L C 2.661 179.634 176.870 0.171 0.000 1.073 432 L CA 1.724 56.734 54.840 0.284 0.000 0.748 432 L CB -0.759 41.395 42.059 0.158 0.000 0.891 432 L HN -0.006 nan 8.230 nan 0.000 0.431 433 M N -0.564 119.096 119.600 0.100 0.000 2.086 433 M HA -0.260 4.220 4.480 0.000 0.000 0.261 433 M C 2.449 178.824 176.300 0.124 0.000 1.067 433 M CA 1.771 57.113 55.300 0.070 0.000 1.116 433 M CB -0.244 32.307 32.600 -0.082 0.000 1.348 433 M HN 0.134 nan 8.290 nan 0.000 0.407 434 K N 0.196 120.665 120.400 0.115 0.000 2.009 434 K HA -0.268 4.052 4.320 0.000 0.000 0.210 434 K C 1.829 178.525 176.600 0.159 0.000 1.049 434 K CA 2.072 58.431 56.287 0.120 0.000 0.929 434 K CB -0.102 32.454 32.500 0.093 0.000 0.714 434 K HN 0.123 nan 8.250 nan 0.000 0.440 435 E N 0.933 121.266 120.200 0.222 0.000 2.058 435 E HA -0.168 4.182 4.350 0.000 0.000 0.194 435 E C 1.977 178.723 176.600 0.244 0.000 0.997 435 E CA 1.410 57.954 56.400 0.239 0.000 0.801 435 E CB -0.268 29.617 29.700 0.309 0.000 0.746 435 E HN 0.357 nan 8.360 nan 0.000 0.450 436 L N 0.243 121.600 121.223 0.222 0.000 2.131 436 L HA -0.180 4.160 4.340 0.000 0.000 0.210 436 L C 2.680 179.699 176.870 0.249 0.000 1.092 436 L CA 1.693 56.681 54.840 0.246 0.000 0.759 436 L CB -0.435 41.712 42.059 0.147 0.000 0.903 436 L HN 0.188 nan 8.230 nan 0.000 0.435 437 K N 0.372 120.890 120.400 0.198 0.000 2.044 437 K HA -0.118 4.202 4.320 0.000 0.000 0.204 437 K C 1.903 178.572 176.600 0.115 0.000 1.045 437 K CA 0.987 57.371 56.287 0.161 0.000 0.951 437 K CB 0.053 32.653 32.500 0.166 0.000 0.738 437 K HN 0.233 nan 8.250 nan 0.000 0.443 438 E N 0.566 120.824 120.200 0.096 0.000 2.072 438 E HA -0.191 4.160 4.350 0.000 0.000 0.191 438 E C 2.027 178.621 176.600 -0.011 0.000 0.985 438 E CA 1.210 57.638 56.400 0.047 0.000 0.801 438 E CB 0.081 29.809 29.700 0.047 0.000 0.750 438 E HN 0.238 nan 8.360 nan 0.000 0.452 439 K N -0.316 120.053 120.400 -0.051 0.000 2.211 439 K HA -0.042 4.278 4.320 0.000 0.000 0.201 439 K C 0.862 177.157 176.600 -0.508 0.000 1.052 439 K CA 0.760 56.862 56.287 -0.309 0.000 0.973 439 K CB 0.315 32.540 32.500 -0.458 0.000 0.766 439 K HN 0.114 nan 8.250 nan 0.000 0.466 440 Y N -1.270 119.052 120.300 0.037 0.000 2.500 440 Y HA 0.289 4.839 4.550 0.000 0.000 0.246 440 Y C 1.025 176.950 175.900 0.040 0.000 1.146 440 Y CA 0.020 58.143 58.100 0.038 0.000 1.230 440 Y CB 1.431 39.910 38.460 0.031 0.000 1.214 440 Y HN 0.189 nan 8.280 nan 0.000 0.526 441 G N 1.459 110.347 108.800 0.147 0.000 2.153 441 G HA2 -0.316 3.645 3.960 0.000 0.000 0.252 441 G HA3 -0.316 3.645 3.960 0.000 0.000 0.252 441 G C 0.017 174.982 174.900 0.107 0.000 0.994 441 G CA 0.197 45.360 45.100 0.106 0.000 0.698 441 G HN 0.355 nan 8.290 nan 0.000 0.521 442 I N 1.448 122.101 120.570 0.138 0.000 2.312 442 I HA 0.513 4.683 4.170 0.000 0.000 0.291 442 I C 0.471 176.641 176.117 0.087 0.000 1.031 442 I CA -0.063 61.292 61.300 0.093 0.000 1.293 442 I CB 0.760 38.814 38.000 0.089 0.000 1.403 442 I HN 0.518 nan 8.210 nan 0.000 0.484 443 E N 4.963 125.153 120.200 -0.017 0.000 2.396 443 E HA 0.358 4.708 4.350 0.000 0.000 0.280 443 E C -1.902 174.431 176.600 -0.446 0.000 1.065 443 E CA -0.950 55.356 56.400 -0.157 0.000 0.831 443 E CB 1.336 31.052 29.700 0.027 0.000 1.272 443 E HN 0.385 nan 8.360 nan 0.000 0.443 444 C N 1.834 120.480 119.300 -1.089 0.000 2.330 444 C HA 0.482 4.942 4.460 0.000 0.000 0.344 444 C C -0.249 174.546 174.990 -0.324 0.000 1.273 444 C CA -0.719 57.877 59.018 -0.704 0.000 1.879 444 C CB 0.293 27.530 27.740 -0.838 0.000 2.376 444 C HN 0.406 nan 8.230 nan 0.000 0.534 445 K N 3.128 123.459 120.400 -0.114 0.000 2.258 445 K HA 0.320 4.640 4.320 0.000 0.000 0.284 445 K C 0.102 176.738 176.600 0.060 0.000 1.051 445 K CA 0.073 56.360 56.287 0.000 0.000 0.923 445 K CB 1.005 33.520 32.500 0.025 0.000 1.046 445 K HN 0.728 nan 8.250 nan 0.000 0.474 446 E N 1.974 122.229 120.200 0.092 0.000 2.277 446 E HA 0.271 4.621 4.350 0.000 0.000 0.274 446 E C -0.372 176.291 176.600 0.105 0.000 1.022 446 E CA -0.427 56.045 56.400 0.121 0.000 0.853 446 E CB 1.663 31.433 29.700 0.118 0.000 1.086 446 E HN 0.298 nan 8.360 nan 0.000 0.397 447 K N 0.824 121.297 120.400 0.121 0.000 2.536 447 K HA 0.414 4.734 4.320 0.000 0.000 0.269 447 K C -1.800 174.867 176.600 0.111 0.000 0.965 447 K CA -0.670 55.682 56.287 0.108 0.000 0.860 447 K CB 1.986 34.559 32.500 0.122 0.000 1.423 447 K HN 0.258 nan 8.250 nan 0.000 0.438 448 V N 3.683 123.652 119.914 0.092 0.000 2.284 448 V HA 0.154 4.274 4.120 0.000 0.000 0.274 448 V C 0.507 176.653 176.094 0.086 0.000 1.023 448 V CA -0.594 61.759 62.300 0.087 0.000 0.808 448 V CB 1.185 33.047 31.823 0.065 0.000 1.035 448 V HN 0.680 nan 8.190 nan 0.000 0.445 449 V N 3.366 123.340 119.914 0.099 0.000 3.573 449 V HA 0.101 4.221 4.120 0.000 0.000 0.270 449 V C 1.694 177.833 176.094 0.074 0.000 1.221 449 V CA 0.765 63.120 62.300 0.092 0.000 1.163 449 V CB -1.091 30.796 31.823 0.106 0.000 0.847 449 V HN 1.005 nan 8.190 nan 0.000 0.468 450 A N 0.000 122.864 122.820 0.073 0.000 2.254 450 A HA 0.000 4.320 4.320 0.000 0.000 0.244 450 A CA 0.000 52.074 52.037 0.061 0.000 0.836 450 A CB 0.000 19.030 19.000 0.051 0.000 0.831 450 A HN 0.000 nan 8.150 nan 0.000 0.486