REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1e5q_1_D DATA FIRST_RESID 2 DATA SEQUENCE ATKSVLMLGS GFVTRPTLDV LTDSGIKVTV ACRTLESAKK LSAGVQHSTP DATA SEQUENCE ISLDVNDDAA LDAEVAKHDL VISLIPYTFH ATVIKSAIRQ KKHVVTTSYV DATA SEQUENCE SPAMMELDQA AKDAGITVMN EIGLDPGIDH LYAIKTIEEV HAAGGKIKTF DATA SEQUENCE LSYCGGLPAP ESSDNPLGYK FSWSSRGVLL ALRNAASFYK DGKVTNVAGP DATA SEQUENCE ELMATAKPYF IYPGFAFVAY PNRDSTPYKE RYQIPEADNI VRGTLRYQGF DATA SEQUENCE PQFIKVLVDI GFLSDEEQPF LKEAIPWKEA TQKIVKASSA SEQDIVSTIV DATA SEQUENCE SNATFESTEE QKRIVAGLKW LGIFSDKKIT PRGNALDTLC ATLEEKMQFE DATA SEQUENCE EGERDLVMLQ HKFEIENKDG SRETRTSSLC EYGAPIGSGG YSAMAKLVGV DATA SEQUENCE PCAVAVKFVL DGTISDRGVL APMNSKINDP LMKELKEKYG IECKEKVVA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.584 177.584 0.000 0.000 1.274 2 A CA 0.000 52.039 52.037 0.004 0.000 0.836 2 A CB 0.000 19.006 19.000 0.009 0.000 0.831 3 T N 4.485 119.034 114.554 -0.008 0.000 2.829 3 T HA 0.198 4.548 4.350 0.001 0.000 0.293 3 T C 0.452 175.148 174.700 -0.007 0.000 0.970 3 T CA 0.363 62.451 62.100 -0.019 0.000 1.168 3 T CB 0.096 68.947 68.868 -0.028 0.000 0.911 3 T HN 0.469 nan 8.240 nan 0.000 0.535 4 K N 2.228 122.626 120.400 -0.003 0.000 2.118 4 K HA 0.519 4.840 4.320 0.001 0.000 0.264 4 K C 0.174 176.793 176.600 0.031 0.000 1.000 4 K CA -0.423 55.877 56.287 0.021 0.000 0.929 4 K CB 1.632 34.150 32.500 0.030 0.000 1.021 4 K HN 0.520 nan 8.250 nan 0.000 0.463 5 S N 0.747 116.487 115.700 0.068 0.000 2.538 5 S HA 0.574 5.045 4.470 0.001 0.000 0.288 5 S C -1.302 173.417 174.600 0.198 0.000 1.108 5 S CA -0.696 57.582 58.200 0.129 0.000 0.971 5 S CB 1.033 64.293 63.200 0.100 0.000 1.041 5 S HN 0.200 nan 8.310 nan 0.000 0.483 6 V N 4.594 124.615 119.914 0.178 0.000 2.656 6 V HA 0.563 4.683 4.120 0.001 0.000 0.307 6 V C -0.843 175.148 176.094 -0.172 0.000 1.051 6 V CA -0.847 61.482 62.300 0.048 0.000 0.893 6 V CB 1.743 33.577 31.823 0.018 0.000 0.999 6 V HN 0.802 nan 8.190 nan 0.000 0.426 7 L N 5.720 126.713 121.223 -0.382 0.000 2.259 7 L HA 0.571 4.912 4.340 0.001 0.000 0.288 7 L C -0.228 176.512 176.870 -0.216 0.000 1.051 7 L CA 0.093 54.607 54.840 -0.544 0.000 0.824 7 L CB 0.883 42.560 42.059 -0.637 0.000 1.206 7 L HN 0.798 nan 8.230 nan 0.000 0.429 8 M N 6.333 125.844 119.600 -0.148 0.000 2.063 8 M HA 0.387 4.867 4.480 0.001 0.000 0.348 8 M C -1.434 174.829 176.300 -0.061 0.000 1.180 8 M CA -0.399 54.856 55.300 -0.075 0.000 1.059 8 M CB 0.394 32.966 32.600 -0.046 0.000 1.544 8 M HN 0.545 nan 8.290 nan 0.000 0.447 9 L N 5.937 127.136 121.223 -0.040 0.000 2.281 9 L HA 0.747 5.088 4.340 0.001 0.000 0.285 9 L C 0.590 177.460 176.870 -0.002 0.000 1.074 9 L CA -0.274 54.548 54.840 -0.029 0.000 0.817 9 L CB 0.662 42.712 42.059 -0.015 0.000 1.168 9 L HN 0.990 nan 8.230 nan 0.000 0.434 10 G N 2.091 110.884 108.800 -0.012 0.000 2.576 10 G HA2 0.009 3.970 3.960 0.001 0.000 0.686 10 G HA3 0.009 3.970 3.960 0.001 0.000 0.686 10 G C -0.221 174.676 174.900 -0.004 0.000 1.242 10 G CA -0.259 44.845 45.100 0.006 0.000 0.819 10 G HN 0.771 nan 8.290 nan 0.000 0.655 11 S N -0.076 115.619 115.700 -0.009 0.000 3.101 11 S HA 0.607 5.078 4.470 0.001 0.000 0.252 11 S C 1.107 175.684 174.600 -0.039 0.000 0.920 11 S CA 0.848 59.035 58.200 -0.021 0.000 1.158 11 S CB 0.315 63.498 63.200 -0.029 0.000 1.125 11 S HN 2.072 nan 8.310 nan 0.000 0.608 12 G N 1.269 110.055 108.800 -0.022 0.000 2.504 12 G HA2 0.475 4.435 3.960 0.001 0.000 0.257 12 G HA3 0.475 4.435 3.960 0.001 0.000 0.257 12 G C 0.496 175.381 174.900 -0.025 0.000 1.451 12 G CA -0.695 44.366 45.100 -0.065 0.000 1.059 12 G HN 0.149 nan 8.290 nan 0.000 0.550 13 F N -0.087 119.908 119.950 0.077 0.000 2.063 13 F HA -0.200 4.328 4.527 0.001 0.000 0.298 13 F C 2.816 178.648 175.800 0.054 0.000 1.105 13 F CA 2.254 60.309 58.000 0.092 0.000 1.215 13 F CB -0.678 38.419 39.000 0.162 0.000 0.972 13 F HN 0.119 nan 8.300 nan 0.000 0.483 14 V N -2.463 117.601 119.914 0.250 0.000 3.633 14 V HA 0.052 4.172 4.120 0.001 0.000 0.283 14 V C 1.696 177.788 176.094 -0.002 0.000 1.305 14 V CA 1.096 63.451 62.300 0.091 0.000 1.153 14 V CB -1.208 30.658 31.823 0.071 0.000 0.950 14 V HN 0.472 nan 8.190 nan 0.000 0.432 15 T N -1.496 113.066 114.554 0.012 0.000 2.978 15 T HA -0.086 4.265 4.350 0.001 0.000 0.262 15 T C 1.933 176.600 174.700 -0.056 0.000 1.063 15 T CA 1.115 63.201 62.100 -0.023 0.000 1.140 15 T CB -0.286 68.580 68.868 -0.004 0.000 0.886 15 T HN 0.442 nan 8.240 nan 0.000 0.470 16 R N 2.776 123.246 120.500 -0.051 0.000 2.096 16 R HA 0.026 4.367 4.340 0.001 0.000 0.240 16 R C -0.818 175.411 176.300 -0.118 0.000 1.139 16 R CA 1.511 57.591 56.100 -0.033 0.000 0.952 16 R CB -1.639 28.691 30.300 0.049 0.000 0.854 16 R HN 0.362 nan 8.270 nan 0.000 0.436 17 P HA -0.042 nan 4.420 nan 0.000 0.217 17 P C 0.854 178.010 177.300 -0.238 0.000 1.150 17 P CA 1.670 64.421 63.100 -0.580 0.000 0.832 17 P CB -0.061 31.064 31.700 -0.958 0.000 0.787 18 T N -0.069 114.375 114.554 -0.183 0.000 2.737 18 T HA -0.124 4.227 4.350 0.001 0.000 0.265 18 T C 1.665 176.332 174.700 -0.055 0.000 1.038 18 T CA 0.924 62.954 62.100 -0.116 0.000 1.144 18 T CB -0.950 67.862 68.868 -0.094 0.000 0.866 18 T HN 0.002 nan 8.240 nan 0.000 0.434 19 L N 1.704 122.907 121.223 -0.033 0.000 2.042 19 L HA -0.107 4.234 4.340 0.001 0.000 0.210 19 L C 1.814 178.708 176.870 0.040 0.000 1.076 19 L CA 1.900 56.745 54.840 0.008 0.000 0.749 19 L CB -0.777 41.292 42.059 0.016 0.000 0.893 19 L HN 0.071 nan 8.230 nan 0.000 0.432 20 D N -0.776 119.657 120.400 0.055 0.000 2.084 20 D HA -0.166 4.475 4.640 0.001 0.000 0.194 20 D C 2.337 178.698 176.300 0.101 0.000 0.990 20 D CA 1.798 55.863 54.000 0.108 0.000 0.826 20 D CB -0.462 40.459 40.800 0.202 0.000 0.971 20 D HN 0.259 nan 8.370 nan 0.000 0.453 21 V N 1.113 121.070 119.914 0.072 0.000 2.332 21 V HA -0.223 3.897 4.120 0.001 0.000 0.248 21 V C 2.624 178.757 176.094 0.064 0.000 1.055 21 V CA 1.221 63.568 62.300 0.079 0.000 1.038 21 V CB -0.484 31.340 31.823 0.002 0.000 0.651 21 V HN 0.202 nan 8.190 nan 0.000 0.450 22 L N 0.401 121.645 121.223 0.034 0.000 2.005 22 L HA -0.147 4.193 4.340 0.001 0.000 0.207 22 L C 2.835 179.737 176.870 0.055 0.000 1.072 22 L CA 2.127 56.985 54.840 0.031 0.000 0.744 22 L CB -1.281 40.787 42.059 0.015 0.000 0.895 22 L HN 0.562 nan 8.230 nan 0.000 0.433 23 T N -4.229 110.376 114.554 0.084 0.000 2.915 23 T HA -0.154 4.197 4.350 0.001 0.000 0.269 23 T C 1.358 176.159 174.700 0.167 0.000 1.071 23 T CA 1.112 63.299 62.100 0.145 0.000 1.132 23 T CB -0.354 68.616 68.868 0.170 0.000 0.878 23 T HN 0.154 nan 8.240 nan 0.000 0.479 24 D N 1.144 121.618 120.400 0.124 0.000 2.378 24 D HA 0.106 4.747 4.640 0.001 0.000 0.227 24 D C 1.416 177.772 176.300 0.092 0.000 1.012 24 D CA 0.386 54.455 54.000 0.116 0.000 0.905 24 D CB -0.048 40.821 40.800 0.114 0.000 0.895 24 D HN 0.418 nan 8.370 nan 0.000 0.532 25 S N -1.197 114.545 115.700 0.071 0.000 2.554 25 S HA 0.315 4.786 4.470 0.001 0.000 0.226 25 S C 1.469 176.068 174.600 -0.002 0.000 0.980 25 S CA 0.253 58.478 58.200 0.041 0.000 0.939 25 S CB 1.165 64.388 63.200 0.040 0.000 0.832 25 S HN 0.345 nan 8.310 nan 0.000 0.486 26 G N 1.924 110.704 108.800 -0.033 0.000 2.148 26 G HA2 -0.246 3.714 3.960 0.001 0.000 0.254 26 G HA3 -0.246 3.714 3.960 0.001 0.000 0.254 26 G C 0.020 174.765 174.900 -0.258 0.000 0.981 26 G CA -0.123 44.848 45.100 -0.215 0.000 0.670 26 G HN 0.521 nan 8.290 nan 0.000 0.528 27 I N 1.036 121.535 120.570 -0.119 0.000 2.371 27 I HA 0.249 4.420 4.170 0.001 0.000 0.290 27 I C 0.845 176.935 176.117 -0.045 0.000 1.028 27 I CA -0.489 60.772 61.300 -0.065 0.000 1.345 27 I CB 0.994 38.991 38.000 -0.006 0.000 1.407 27 I HN -0.039 nan 8.210 nan 0.000 0.501 28 K N 5.213 125.599 120.400 -0.024 0.000 2.270 28 K HA 0.468 4.789 4.320 0.001 0.000 0.276 28 K C -0.937 175.718 176.600 0.091 0.000 1.023 28 K CA -0.367 55.952 56.287 0.054 0.000 0.955 28 K CB 1.388 33.924 32.500 0.060 0.000 0.975 28 K HN 0.309 nan 8.250 nan 0.000 0.471 29 V N 2.413 122.389 119.914 0.102 0.000 2.577 29 V HA 0.159 4.280 4.120 0.001 0.000 0.303 29 V C -0.426 175.708 176.094 0.066 0.000 1.042 29 V CA -0.893 61.449 62.300 0.070 0.000 0.872 29 V CB 2.040 33.890 31.823 0.044 0.000 0.998 29 V HN 0.755 nan 8.190 nan 0.000 0.423 30 T N 4.405 118.980 114.554 0.035 0.000 2.744 30 T HA 0.453 4.803 4.350 0.001 0.000 0.291 30 T C -0.131 174.549 174.700 -0.033 0.000 0.957 30 T CA -0.230 61.890 62.100 0.033 0.000 1.002 30 T CB 1.253 70.171 68.868 0.084 0.000 0.919 30 T HN 0.365 nan 8.240 nan 0.000 0.468 31 V N 3.460 123.369 119.914 -0.008 0.000 2.364 31 V HA 0.702 4.823 4.120 0.001 0.000 0.272 31 V C 0.244 176.324 176.094 -0.023 0.000 1.036 31 V CA -0.625 61.663 62.300 -0.019 0.000 0.880 31 V CB 0.700 32.520 31.823 -0.006 0.000 0.991 31 V HN 1.045 nan 8.190 nan 0.000 0.460 32 A N 4.979 127.777 122.820 -0.038 0.000 2.374 32 A HA 0.911 5.232 4.320 0.001 0.000 0.305 32 A C -0.425 177.131 177.584 -0.047 0.000 1.053 32 A CA -0.357 51.656 52.037 -0.039 0.000 0.726 32 A CB 1.535 20.507 19.000 -0.046 0.000 1.229 32 A HN 1.355 nan 8.150 nan 0.000 0.431 33 C N 0.399 119.671 119.300 -0.047 0.000 3.320 33 C HA 0.652 5.113 4.460 0.001 0.000 0.335 33 C C 1.217 176.172 174.990 -0.058 0.000 1.430 33 C CA -0.784 58.199 59.018 -0.058 0.000 1.271 33 C CB 0.826 28.539 27.740 -0.045 0.000 1.609 33 C HN 1.023 nan 8.230 nan 0.000 0.457 34 R N 0.313 120.774 120.500 -0.066 0.000 2.081 34 R HA 0.019 4.360 4.340 0.001 0.000 0.235 34 R C 0.543 176.819 176.300 -0.039 0.000 1.131 34 R CA 1.635 57.702 56.100 -0.056 0.000 0.960 34 R CB -0.468 29.797 30.300 -0.058 0.000 0.856 34 R HN 0.841 nan 8.270 nan 0.000 0.436 35 T N 2.346 116.879 114.554 -0.036 0.000 2.863 35 T HA 0.073 4.423 4.350 0.001 0.000 0.299 35 T C 1.032 175.716 174.700 -0.026 0.000 0.973 35 T CA -0.281 61.801 62.100 -0.029 0.000 0.994 35 T CB 1.057 69.907 68.868 -0.030 0.000 0.961 35 T HN 0.037 nan 8.240 nan 0.000 0.552 36 L N 3.343 124.553 121.223 -0.021 0.000 2.021 36 L HA -0.152 4.188 4.340 0.001 0.000 0.215 36 L C 2.392 179.253 176.870 -0.015 0.000 1.074 36 L CA 2.012 56.842 54.840 -0.016 0.000 0.760 36 L CB -0.402 41.650 42.059 -0.012 0.000 0.889 36 L HN 0.496 nan 8.230 nan 0.000 0.433 37 E N -0.539 119.652 120.200 -0.015 0.000 2.118 37 E HA -0.174 4.176 4.350 0.001 0.000 0.195 37 E C 2.238 178.828 176.600 -0.018 0.000 0.992 37 E CA 1.598 57.990 56.400 -0.014 0.000 0.804 37 E CB -0.329 29.363 29.700 -0.014 0.000 0.741 37 E HN 0.614 nan 8.360 nan 0.000 0.458 38 S N -0.154 115.531 115.700 -0.024 0.000 2.368 38 S HA -0.126 4.344 4.470 0.001 0.000 0.224 38 S C 2.009 176.594 174.600 -0.026 0.000 1.029 38 S CA 0.984 59.165 58.200 -0.031 0.000 0.988 38 S CB -0.398 62.777 63.200 -0.041 0.000 0.838 38 S HN 0.480 nan 8.310 nan 0.000 0.462 39 A N 1.837 124.644 122.820 -0.022 0.000 1.902 39 A HA -0.118 4.202 4.320 0.001 0.000 0.217 39 A C 2.065 179.644 177.584 -0.008 0.000 1.181 39 A CA 1.430 53.458 52.037 -0.016 0.000 0.623 39 A CB -0.418 18.573 19.000 -0.015 0.000 0.818 39 A HN 0.422 nan 8.150 nan 0.000 0.443 40 K N -0.399 119.996 120.400 -0.007 0.000 2.026 40 K HA -0.167 4.154 4.320 0.001 0.000 0.208 40 K C 2.231 178.830 176.600 -0.002 0.000 1.048 40 K CA 1.644 57.929 56.287 -0.002 0.000 0.929 40 K CB -0.175 32.323 32.500 -0.003 0.000 0.713 40 K HN 0.503 nan 8.250 nan 0.000 0.439 41 K N 1.109 121.506 120.400 -0.006 0.000 2.103 41 K HA -0.179 4.142 4.320 0.001 0.000 0.207 41 K C 2.141 178.742 176.600 0.001 0.000 1.048 41 K CA 1.061 57.346 56.287 -0.004 0.000 0.930 41 K CB -0.067 32.427 32.500 -0.010 0.000 0.716 41 K HN 0.010 nan 8.250 nan 0.000 0.444 42 L N 0.769 121.991 121.223 -0.002 0.000 2.072 42 L HA -0.099 4.242 4.340 0.001 0.000 0.205 42 L C 2.024 178.903 176.870 0.015 0.000 1.079 42 L CA 2.020 56.863 54.840 0.005 0.000 0.752 42 L CB -0.274 41.783 42.059 -0.003 0.000 0.906 42 L HN 0.276 nan 8.230 nan 0.000 0.436 43 S N -0.540 115.167 115.700 0.012 0.000 2.558 43 S HA 0.306 4.776 4.470 0.001 0.000 0.217 43 S C 1.146 175.754 174.600 0.014 0.000 0.975 43 S CA -0.010 58.200 58.200 0.017 0.000 0.912 43 S CB -0.741 62.469 63.200 0.016 0.000 0.776 43 S HN 0.395 nan 8.310 nan 0.000 0.526 44 A N 1.387 124.213 122.820 0.011 0.000 2.553 44 A HA 0.464 4.784 4.320 0.001 0.000 0.258 44 A C 1.602 179.191 177.584 0.008 0.000 1.069 44 A CA 0.400 52.442 52.037 0.008 0.000 0.767 44 A CB -1.297 17.707 19.000 0.007 0.000 0.997 44 A HN 1.578 nan 8.150 nan 0.000 0.512 45 G N 1.338 110.139 108.800 0.002 0.000 2.179 45 G HA2 -0.194 3.766 3.960 0.001 0.000 0.260 45 G HA3 -0.194 3.766 3.960 0.001 0.000 0.260 45 G C 0.231 175.128 174.900 -0.005 0.000 0.977 45 G CA 0.205 45.304 45.100 -0.003 0.000 0.641 45 G HN 1.476 nan 8.290 nan 0.000 0.533 46 V N 1.817 121.732 119.914 0.002 0.000 2.406 46 V HA 0.384 4.504 4.120 0.001 0.000 0.272 46 V C 0.910 176.991 176.094 -0.022 0.000 1.043 46 V CA -0.283 62.020 62.300 0.006 0.000 0.915 46 V CB 1.560 33.401 31.823 0.030 0.000 0.988 46 V HN 0.507 nan 8.190 nan 0.000 0.466 47 Q N 3.880 123.638 119.800 -0.070 0.000 2.361 47 Q HA 0.035 4.376 4.340 0.001 0.000 0.276 47 Q C 0.501 176.407 176.000 -0.157 0.000 1.022 47 Q CA 0.158 55.825 55.803 -0.227 0.000 0.898 47 Q CB 0.150 28.660 28.738 -0.381 0.000 1.246 47 Q HN 0.892 nan 8.270 nan 0.000 0.410 48 H N -0.633 118.454 119.070 0.027 0.000 3.237 48 H HA -0.159 4.398 4.556 0.001 0.000 0.231 48 H C -0.609 174.739 175.328 0.034 0.000 1.148 48 H CA 1.064 57.130 56.048 0.031 0.000 1.155 48 H CB -2.083 27.699 29.762 0.033 0.000 1.210 48 H HN 0.584 nan 8.280 nan 0.000 0.317 49 S N -0.030 115.732 115.700 0.103 0.000 2.549 49 S HA 0.726 5.197 4.470 0.001 0.000 0.297 49 S C 0.281 174.915 174.600 0.057 0.000 1.115 49 S CA -0.329 57.917 58.200 0.077 0.000 1.059 49 S CB 3.440 66.672 63.200 0.054 0.000 1.046 49 S HN 0.216 nan 8.310 nan 0.000 0.506 50 T N 4.126 118.714 114.554 0.057 0.000 2.937 50 T HA 0.560 4.911 4.350 0.001 0.000 0.297 50 T C -2.996 171.725 174.700 0.036 0.000 0.991 50 T CA -1.007 61.122 62.100 0.048 0.000 0.990 50 T CB 1.877 70.784 68.868 0.065 0.000 0.991 50 T HN 0.592 nan 8.240 nan 0.000 0.440 51 P HA 0.670 nan 4.420 nan 0.000 0.292 51 P C -0.872 176.435 177.300 0.011 0.000 1.283 51 P CA -0.691 62.416 63.100 0.012 0.000 0.835 51 P CB 1.193 32.897 31.700 0.006 0.000 1.017 52 I N -1.645 118.927 120.570 0.004 0.000 3.102 52 I HA 0.586 4.756 4.170 0.001 0.000 0.310 52 I C -0.988 175.123 176.117 -0.010 0.000 1.246 52 I CA -1.156 60.145 61.300 0.002 0.000 0.979 52 I CB 2.283 40.290 38.000 0.012 0.000 1.267 52 I HN 0.166 nan 8.210 nan 0.000 0.451 53 S N 3.197 118.889 115.700 -0.012 0.000 2.442 53 S HA 0.797 5.267 4.470 0.001 0.000 0.297 53 S C -0.999 173.585 174.600 -0.026 0.000 1.131 53 S CA -0.434 57.753 58.200 -0.022 0.000 1.092 53 S CB 0.802 63.990 63.200 -0.019 0.000 0.998 53 S HN 0.631 nan 8.310 nan 0.000 0.478 54 L N 4.582 125.781 121.223 -0.041 0.000 2.543 54 L HA 0.588 4.929 4.340 0.001 0.000 0.265 54 L C -1.754 175.068 176.870 -0.081 0.000 0.945 54 L CA -0.288 54.523 54.840 -0.049 0.000 0.869 54 L CB 2.230 44.263 42.059 -0.043 0.000 1.294 54 L HN 0.634 nan 8.230 nan 0.000 0.405 55 D N 3.158 123.506 120.400 -0.086 0.000 2.349 55 D HA 0.241 4.882 4.640 0.001 0.000 0.232 55 D C 1.147 177.357 176.300 -0.150 0.000 1.071 55 D CA -0.127 53.795 54.000 -0.130 0.000 0.832 55 D CB 1.953 42.697 40.800 -0.094 0.000 1.086 55 D HN 0.489 nan 8.370 nan 0.000 0.504 56 V N 2.299 122.066 119.914 -0.246 0.000 3.026 56 V HA -0.119 4.002 4.120 0.001 0.000 0.265 56 V C 1.332 177.337 176.094 -0.148 0.000 1.121 56 V CA 1.008 63.178 62.300 -0.217 0.000 1.142 56 V CB -0.535 31.096 31.823 -0.321 0.000 0.730 56 V HN 0.439 nan 8.190 nan 0.000 0.503 57 N N 0.759 119.372 118.700 -0.144 0.000 2.459 57 N HA -0.061 4.679 4.740 0.001 0.000 0.181 57 N C 0.712 176.212 175.510 -0.016 0.000 1.046 57 N CA 1.037 54.065 53.050 -0.035 0.000 0.904 57 N CB -0.224 38.260 38.487 -0.006 0.000 0.964 57 N HN 0.597 nan 8.380 nan 0.000 0.444 58 D N 1.778 122.157 120.400 -0.034 0.000 2.453 58 D HA 0.024 4.664 4.640 0.001 0.000 0.223 58 D C 0.396 176.689 176.300 -0.011 0.000 1.183 58 D CA -0.241 53.748 54.000 -0.018 0.000 0.933 58 D CB 0.404 41.190 40.800 -0.024 0.000 1.038 58 D HN -0.013 nan 8.370 nan 0.000 0.513 59 D N 2.842 123.243 120.400 0.001 0.000 2.133 59 D HA -0.224 4.417 4.640 0.001 0.000 0.192 59 D C 1.734 178.037 176.300 0.005 0.000 1.001 59 D CA 1.458 55.462 54.000 0.007 0.000 0.844 59 D CB 0.016 40.824 40.800 0.014 0.000 0.944 59 D HN 0.555 nan 8.370 nan 0.000 0.447 60 A N 1.192 124.014 122.820 0.003 0.000 1.877 60 A HA -0.042 4.279 4.320 0.001 0.000 0.216 60 A C 2.374 179.960 177.584 0.003 0.000 1.186 60 A CA 2.425 54.464 52.037 0.004 0.000 0.620 60 A CB -0.752 18.250 19.000 0.002 0.000 0.822 60 A HN 0.258 nan 8.150 nan 0.000 0.443 61 A N -0.690 122.129 122.820 -0.001 0.000 1.902 61 A HA -0.002 4.318 4.320 0.001 0.000 0.217 61 A C 2.137 179.722 177.584 0.001 0.000 1.181 61 A CA 1.723 53.758 52.037 -0.002 0.000 0.623 61 A CB -0.598 18.396 19.000 -0.010 0.000 0.818 61 A HN 0.643 nan 8.150 nan 0.000 0.443 62 L N 0.217 121.437 121.223 -0.004 0.000 1.994 62 L HA -0.157 4.184 4.340 0.001 0.000 0.208 62 L C 1.709 178.588 176.870 0.014 0.000 1.071 62 L CA 2.546 57.385 54.840 -0.002 0.000 0.745 62 L CB -0.758 41.296 42.059 -0.009 0.000 0.892 62 L HN 0.339 nan 8.230 nan 0.000 0.431 63 D N 0.010 120.419 120.400 0.014 0.000 2.104 63 D HA -0.204 4.436 4.640 0.001 0.000 0.194 63 D C 2.201 178.516 176.300 0.024 0.000 0.994 63 D CA 1.670 55.681 54.000 0.019 0.000 0.830 63 D CB -0.353 40.455 40.800 0.013 0.000 0.959 63 D HN 0.501 nan 8.370 nan 0.000 0.452 64 A N 0.729 123.561 122.820 0.020 0.000 1.908 64 A HA -0.245 4.076 4.320 0.001 0.000 0.218 64 A C 2.177 179.784 177.584 0.038 0.000 1.181 64 A CA 2.078 54.127 52.037 0.020 0.000 0.627 64 A CB -0.539 18.470 19.000 0.014 0.000 0.818 64 A HN 0.162 nan 8.150 nan 0.000 0.445 65 E N -0.281 119.953 120.200 0.056 0.000 2.046 65 E HA -0.084 4.267 4.350 0.001 0.000 0.190 65 E C 1.877 178.594 176.600 0.195 0.000 0.982 65 E CA 1.339 57.807 56.400 0.115 0.000 0.800 65 E CB -0.443 29.312 29.700 0.093 0.000 0.756 65 E HN 0.210 nan 8.360 nan 0.000 0.449 66 V N 1.125 121.115 119.914 0.126 0.000 2.324 66 V HA -0.324 3.796 4.120 0.001 0.000 0.250 66 V C 2.350 178.525 176.094 0.135 0.000 1.060 66 V CA 1.956 64.336 62.300 0.133 0.000 1.042 66 V CB -1.037 30.821 31.823 0.058 0.000 0.650 66 V HN 0.458 nan 8.190 nan 0.000 0.450 67 A N -0.546 122.316 122.820 0.070 0.000 2.131 67 A HA -0.219 4.102 4.320 0.001 0.000 0.220 67 A C 2.123 179.703 177.584 -0.007 0.000 1.158 67 A CA 1.659 53.712 52.037 0.026 0.000 0.665 67 A CB -0.405 18.599 19.000 0.008 0.000 0.795 67 A HN 0.624 nan 8.150 nan 0.000 0.460 68 K N -0.943 119.438 120.400 -0.031 0.000 2.444 68 K HA 0.131 4.451 4.320 0.001 0.000 0.193 68 K C -0.347 175.972 176.600 -0.468 0.000 1.024 68 K CA 0.234 56.376 56.287 -0.242 0.000 1.077 68 K CB 0.077 32.373 32.500 -0.341 0.000 0.833 68 K HN 0.694 nan 8.250 nan 0.000 0.517 69 H N -1.094 117.977 119.070 0.002 0.000 2.864 69 H HA 0.204 4.760 4.556 0.001 0.000 0.354 69 H C 0.147 175.480 175.328 0.008 0.000 1.208 69 H CA -0.837 55.216 56.048 0.008 0.000 1.191 69 H CB 1.225 30.995 29.762 0.012 0.000 1.889 69 H HN -0.153 nan 8.280 nan 0.000 0.574 70 D N -0.039 120.458 120.400 0.161 0.000 2.301 70 D HA 0.058 4.699 4.640 0.001 0.000 0.206 70 D C -0.031 176.343 176.300 0.124 0.000 0.979 70 D CA 0.743 54.809 54.000 0.109 0.000 0.874 70 D CB 0.640 41.506 40.800 0.111 0.000 0.968 70 D HN 0.139 nan 8.370 nan 0.000 0.510 71 L N -1.057 120.243 121.223 0.130 0.000 2.582 71 L HA 0.446 4.787 4.340 0.001 0.000 0.257 71 L C -1.813 175.086 176.870 0.048 0.000 0.974 71 L CA -1.122 53.784 54.840 0.110 0.000 0.851 71 L CB 1.945 44.094 42.059 0.152 0.000 1.424 71 L HN -0.317 nan 8.230 nan 0.000 0.412 72 V N 3.329 123.262 119.914 0.032 0.000 2.495 72 V HA 0.588 4.708 4.120 0.001 0.000 0.298 72 V C 0.045 176.136 176.094 -0.005 0.000 1.031 72 V CA -0.399 61.894 62.300 -0.012 0.000 0.871 72 V CB 1.535 33.354 31.823 -0.005 0.000 0.988 72 V HN 0.695 nan 8.190 nan 0.000 0.432 73 I N 2.794 123.351 120.570 -0.022 0.000 2.336 73 I HA 0.351 4.521 4.170 0.001 0.000 0.292 73 I C 0.425 176.546 176.117 0.006 0.000 0.991 73 I CA -0.095 61.196 61.300 -0.015 0.000 1.227 73 I CB 1.789 39.776 38.000 -0.023 0.000 1.366 73 I HN 0.578 nan 8.210 nan 0.000 0.466 74 S N 7.499 123.211 115.700 0.021 0.000 2.921 74 S HA 0.423 4.893 4.470 0.001 0.000 0.244 74 S C 0.127 174.837 174.600 0.183 0.000 1.291 74 S CA -0.584 57.684 58.200 0.112 0.000 1.010 74 S CB -0.315 62.981 63.200 0.160 0.000 1.255 74 S HN 0.493 nan 8.310 nan 0.000 0.492 75 L N 6.598 127.900 121.223 0.131 0.000 2.865 75 L HA 0.474 4.814 4.340 0.001 0.000 0.233 75 L C 0.109 177.080 176.870 0.169 0.000 1.320 75 L CA -0.213 54.713 54.840 0.143 0.000 1.225 75 L CB -0.681 41.423 42.059 0.076 0.000 1.542 75 L HN 0.607 nan 8.230 nan 0.000 0.432 76 I N -3.815 116.900 120.570 0.243 0.000 3.322 76 I HA 0.672 4.843 4.170 0.001 0.000 0.313 76 I C -2.551 173.708 176.117 0.237 0.000 1.129 76 I CA -2.988 58.444 61.300 0.220 0.000 0.963 76 I CB 1.194 39.301 38.000 0.180 0.000 1.273 76 I HN -0.132 nan 8.210 nan 0.000 0.473 77 P HA -0.038 nan 4.420 nan 0.000 0.261 77 P C -0.202 176.950 177.300 -0.246 0.000 1.173 77 P CA 0.272 63.355 63.100 -0.028 0.000 0.760 77 P CB 0.009 31.647 31.700 -0.103 0.000 0.783 78 Y N 1.109 121.246 120.300 -0.272 0.000 2.556 78 Y HA -0.161 4.390 4.550 0.001 0.000 0.290 78 Y C 2.060 177.653 175.900 -0.511 0.000 1.149 78 Y CA 1.445 59.150 58.100 -0.659 0.000 1.329 78 Y CB -1.816 36.577 38.460 -0.112 0.000 0.975 78 Y HN 0.271 nan 8.280 nan 0.000 0.561 79 T N -0.112 114.113 114.554 -0.549 0.000 2.929 79 T HA -0.143 4.208 4.350 0.001 0.000 0.271 79 T C 1.069 175.534 174.700 -0.392 0.000 1.085 79 T CA 1.455 63.278 62.100 -0.462 0.000 1.125 79 T CB -0.680 67.769 68.868 -0.698 0.000 0.874 79 T HN 0.514 nan 8.240 nan 0.000 0.494 80 F N -0.217 119.636 119.950 -0.161 0.000 2.789 80 F HA 0.203 4.731 4.527 0.001 0.000 0.300 80 F C 2.253 178.085 175.800 0.053 0.000 1.132 80 F CA -0.177 57.790 58.000 -0.054 0.000 1.404 80 F CB -0.095 38.881 39.000 -0.040 0.000 1.114 80 F HN 0.203 nan 8.300 nan 0.000 0.584 81 H N 0.538 119.749 119.070 0.236 0.000 2.353 81 H HA -0.152 4.405 4.556 0.001 0.000 0.298 81 H C 2.339 177.747 175.328 0.133 0.000 1.103 81 H CA 1.103 57.256 56.048 0.176 0.000 1.293 81 H CB -0.804 29.057 29.762 0.165 0.000 1.372 81 H HN 0.297 nan 8.280 nan 0.000 0.501 82 A N 0.406 123.367 122.820 0.236 0.000 1.902 82 A HA -0.178 4.143 4.320 0.001 0.000 0.217 82 A C 2.626 180.292 177.584 0.136 0.000 1.181 82 A CA 2.223 54.353 52.037 0.155 0.000 0.623 82 A CB -0.937 18.132 19.000 0.115 0.000 0.818 82 A HN 0.456 nan 8.150 nan 0.000 0.443 83 T N -0.284 114.363 114.554 0.155 0.000 2.746 83 T HA -0.123 4.227 4.350 0.001 0.000 0.267 83 T C 1.874 176.643 174.700 0.115 0.000 1.039 83 T CA 1.600 63.779 62.100 0.132 0.000 1.142 83 T CB -0.467 68.500 68.868 0.165 0.000 0.866 83 T HN 0.159 nan 8.240 nan 0.000 0.444 84 V N 1.364 121.367 119.914 0.147 0.000 2.343 84 V HA -0.129 3.992 4.120 0.001 0.000 0.247 84 V C 2.398 178.545 176.094 0.087 0.000 1.051 84 V CA 1.425 63.793 62.300 0.113 0.000 1.036 84 V CB -0.625 31.289 31.823 0.152 0.000 0.654 84 V HN 0.483 nan 8.190 nan 0.000 0.451 85 I N -0.414 120.216 120.570 0.099 0.000 2.226 85 I HA -0.271 3.899 4.170 0.001 0.000 0.245 85 I C 2.556 178.706 176.117 0.055 0.000 1.100 85 I CA 1.648 62.991 61.300 0.071 0.000 1.374 85 I CB -0.460 37.586 38.000 0.076 0.000 1.057 85 I HN 0.270 nan 8.210 nan 0.000 0.413 86 K N 0.173 120.609 120.400 0.060 0.000 2.103 86 K HA -0.199 4.121 4.320 0.001 0.000 0.207 86 K C 2.369 178.991 176.600 0.036 0.000 1.048 86 K CA 1.784 58.098 56.287 0.045 0.000 0.930 86 K CB -0.275 32.254 32.500 0.048 0.000 0.716 86 K HN 0.212 nan 8.250 nan 0.000 0.444 87 S N 0.611 116.334 115.700 0.039 0.000 2.368 87 S HA -0.112 4.359 4.470 0.001 0.000 0.224 87 S C 2.094 176.708 174.600 0.023 0.000 1.029 87 S CA 1.140 59.358 58.200 0.029 0.000 0.988 87 S CB -0.158 63.060 63.200 0.030 0.000 0.838 87 S HN 0.355 nan 8.310 nan 0.000 0.462 88 A N 1.286 124.121 122.820 0.026 0.000 1.933 88 A HA 0.037 4.357 4.320 0.001 0.000 0.218 88 A C 2.118 179.703 177.584 0.001 0.000 1.175 88 A CA 1.417 53.462 52.037 0.015 0.000 0.628 88 A CB -0.715 18.299 19.000 0.024 0.000 0.814 88 A HN 0.639 nan 8.150 nan 0.000 0.444 89 I N -0.999 119.578 120.570 0.011 0.000 2.202 89 I HA -0.248 3.922 4.170 0.001 0.000 0.242 89 I C 2.751 178.868 176.117 0.000 0.000 1.091 89 I CA 1.249 62.552 61.300 0.006 0.000 1.368 89 I CB -0.341 37.668 38.000 0.016 0.000 1.058 89 I HN 0.288 nan 8.210 nan 0.000 0.410 90 R N 0.373 120.876 120.500 0.006 0.000 2.105 90 R HA -0.161 4.179 4.340 0.001 0.000 0.239 90 R C 1.921 178.219 176.300 -0.003 0.000 1.135 90 R CA 1.030 57.132 56.100 0.004 0.000 0.967 90 R CB -0.180 30.125 30.300 0.009 0.000 0.861 90 R HN 0.402 nan 8.270 nan 0.000 0.442 91 Q N 0.391 120.188 119.800 -0.004 0.000 2.360 91 Q HA 0.066 4.407 4.340 0.001 0.000 0.202 91 Q C -0.081 175.902 176.000 -0.030 0.000 0.915 91 Q CA 0.171 55.968 55.803 -0.010 0.000 0.943 91 Q CB 0.604 29.343 28.738 0.001 0.000 1.064 91 Q HN 0.154 nan 8.270 nan 0.000 0.511 92 K N 0.983 121.359 120.400 -0.040 0.000 3.096 92 K HA -0.129 4.191 4.320 0.001 0.000 0.266 92 K C -0.466 176.049 176.600 -0.142 0.000 1.043 92 K CA 0.660 56.901 56.287 -0.076 0.000 0.758 92 K CB -1.132 31.330 32.500 -0.063 0.000 1.260 92 K HN 0.112 nan 8.250 nan 0.000 0.481 93 K N 0.800 121.124 120.400 -0.126 0.000 2.267 93 K HA 0.398 4.718 4.320 0.001 0.000 0.246 93 K C 0.440 176.941 176.600 -0.165 0.000 0.954 93 K CA -0.778 55.410 56.287 -0.165 0.000 0.824 93 K CB 1.066 33.543 32.500 -0.039 0.000 1.167 93 K HN 0.104 nan 8.250 nan 0.000 0.431 94 H N 0.043 119.129 119.070 0.027 0.000 2.671 94 H HA 0.318 4.875 4.556 0.001 0.000 0.372 94 H C -0.061 175.275 175.328 0.014 0.000 1.227 94 H CA -0.190 55.870 56.048 0.021 0.000 1.426 94 H CB 0.843 30.618 29.762 0.023 0.000 1.480 94 H HN 0.068 nan 8.280 nan 0.000 0.611 95 V N 1.449 121.453 119.914 0.150 0.000 2.925 95 V HA 0.334 4.454 4.120 0.001 0.000 0.311 95 V C -0.419 175.693 176.094 0.030 0.000 1.104 95 V CA -0.763 61.576 62.300 0.065 0.000 0.954 95 V CB 2.611 34.457 31.823 0.039 0.000 1.022 95 V HN 0.450 nan 8.190 nan 0.000 0.427 96 V N 2.473 122.384 119.914 -0.005 0.000 2.760 96 V HA 0.842 4.962 4.120 0.001 0.000 0.309 96 V C -0.197 175.853 176.094 -0.073 0.000 1.077 96 V CA -0.208 62.072 62.300 -0.033 0.000 0.910 96 V CB 2.400 34.207 31.823 -0.026 0.000 1.008 96 V HN 1.119 nan 8.190 nan 0.000 0.424 97 T N -0.595 113.893 114.554 -0.110 0.000 2.864 97 T HA 0.513 4.864 4.350 0.001 0.000 0.299 97 T C 0.226 174.861 174.700 -0.107 0.000 1.166 97 T CA 0.162 62.164 62.100 -0.163 0.000 1.007 97 T CB 2.098 70.711 68.868 -0.425 0.000 1.219 97 T HN 0.776 nan 8.240 nan 0.000 0.506 98 T N -1.131 113.379 114.554 -0.074 0.000 3.215 98 T HA 0.432 4.783 4.350 0.001 0.000 0.271 98 T C 0.271 174.913 174.700 -0.096 0.000 1.012 98 T CA -0.468 61.583 62.100 -0.081 0.000 0.899 98 T CB -0.293 68.531 68.868 -0.073 0.000 1.089 98 T HN 0.510 nan 8.240 nan 0.000 0.552 99 S N 0.496 116.164 115.700 -0.055 0.000 2.681 99 S HA 0.633 5.104 4.470 0.001 0.000 0.299 99 S C -0.786 173.779 174.600 -0.058 0.000 1.113 99 S CA -0.750 57.447 58.200 -0.006 0.000 1.013 99 S CB 0.547 63.936 63.200 0.315 0.000 1.076 99 S HN 0.353 nan 8.310 nan 0.000 0.534 100 Y N 0.776 121.073 120.300 -0.005 0.000 2.578 100 Y HA 0.112 4.662 4.550 0.001 0.000 0.339 100 Y C 0.535 176.440 175.900 0.007 0.000 1.231 100 Y CA -0.092 58.006 58.100 -0.004 0.000 1.461 100 Y CB 0.199 38.622 38.460 -0.062 0.000 1.323 100 Y HN 0.218 nan 8.280 nan 0.000 0.590 101 V N 4.431 124.463 119.914 0.195 0.000 2.370 101 V HA 0.109 4.229 4.120 0.001 0.000 0.257 101 V C 0.163 176.312 176.094 0.092 0.000 1.064 101 V CA -0.485 61.879 62.300 0.107 0.000 0.975 101 V CB -0.504 31.356 31.823 0.060 0.000 1.067 101 V HN 0.848 nan 8.190 nan 0.000 0.485 102 S N 5.832 121.584 115.700 0.088 0.000 2.669 102 S HA 0.439 4.910 4.470 0.001 0.000 0.270 102 S C -1.702 172.922 174.600 0.040 0.000 1.225 102 S CA -1.290 56.940 58.200 0.050 0.000 0.991 102 S CB 1.337 64.574 63.200 0.062 0.000 0.987 102 S HN 0.419 nan 8.310 nan 0.000 0.552 103 P HA -0.049 nan 4.420 nan 0.000 0.215 103 P C 1.600 178.918 177.300 0.030 0.000 1.153 103 P CA 1.923 65.033 63.100 0.016 0.000 0.853 103 P CB -0.267 31.437 31.700 0.007 0.000 0.788 104 A N -1.014 121.831 122.820 0.043 0.000 1.908 104 A HA -0.222 4.099 4.320 0.001 0.000 0.218 104 A C 2.161 179.782 177.584 0.061 0.000 1.181 104 A CA 2.033 54.101 52.037 0.052 0.000 0.627 104 A CB -1.407 17.631 19.000 0.064 0.000 0.818 104 A HN 0.129 nan 8.150 nan 0.000 0.445 105 M N -2.319 117.326 119.600 0.075 0.000 2.156 105 M HA -0.073 4.407 4.480 0.001 0.000 0.264 105 M C 2.343 178.673 176.300 0.050 0.000 1.067 105 M CA 1.681 57.027 55.300 0.077 0.000 1.131 105 M CB -0.314 32.343 32.600 0.095 0.000 1.368 105 M HN 0.411 nan 8.290 nan 0.000 0.416 106 M N 0.903 120.525 119.600 0.038 0.000 2.279 106 M HA -0.141 4.340 4.480 0.001 0.000 0.264 106 M C 1.657 177.969 176.300 0.020 0.000 1.062 106 M CA 1.771 57.085 55.300 0.022 0.000 1.099 106 M CB -0.393 32.214 32.600 0.011 0.000 1.394 106 M HN 0.173 nan 8.290 nan 0.000 0.426 107 E N -0.579 119.636 120.200 0.023 0.000 2.204 107 E HA -0.167 4.183 4.350 0.001 0.000 0.195 107 E C 1.510 178.124 176.600 0.022 0.000 0.990 107 E CA 1.081 57.494 56.400 0.020 0.000 0.821 107 E CB -0.291 29.422 29.700 0.023 0.000 0.750 107 E HN 0.500 nan 8.360 nan 0.000 0.477 108 L N 0.617 121.858 121.223 0.029 0.000 2.591 108 L HA -0.005 4.335 4.340 0.001 0.000 0.228 108 L C 1.706 178.591 176.870 0.026 0.000 1.133 108 L CA -0.128 54.730 54.840 0.030 0.000 0.880 108 L CB -0.084 41.998 42.059 0.039 0.000 1.033 108 L HN 0.050 nan 8.230 nan 0.000 0.450 109 D N 0.721 121.134 120.400 0.022 0.000 2.103 109 D HA -0.300 4.340 4.640 0.001 0.000 0.190 109 D C 2.153 178.463 176.300 0.017 0.000 0.997 109 D CA 1.654 55.665 54.000 0.018 0.000 0.833 109 D CB 0.245 41.052 40.800 0.011 0.000 0.961 109 D HN 0.128 nan 8.370 nan 0.000 0.447 110 Q N -0.119 119.689 119.800 0.013 0.000 2.079 110 Q HA 0.034 4.375 4.340 0.001 0.000 0.200 110 Q C 1.921 177.929 176.000 0.014 0.000 0.974 110 Q CA 1.958 57.768 55.803 0.012 0.000 0.840 110 Q CB -0.756 27.988 28.738 0.009 0.000 0.898 110 Q HN 0.339 nan 8.270 nan 0.000 0.430 111 A N 0.031 122.861 122.820 0.015 0.000 1.972 111 A HA -0.054 4.267 4.320 0.001 0.000 0.219 111 A C 2.221 179.816 177.584 0.017 0.000 1.169 111 A CA 1.807 53.853 52.037 0.016 0.000 0.635 111 A CB -0.973 18.038 19.000 0.018 0.000 0.810 111 A HN 0.481 nan 8.150 nan 0.000 0.446 112 A N -0.175 122.658 122.820 0.022 0.000 1.872 112 A HA -0.101 4.219 4.320 0.001 0.000 0.214 112 A C 2.099 179.699 177.584 0.027 0.000 1.187 112 A CA 1.664 53.717 52.037 0.027 0.000 0.614 112 A CB -0.393 18.628 19.000 0.035 0.000 0.826 112 A HN 0.515 nan 8.150 nan 0.000 0.442 113 K N -0.159 120.256 120.400 0.025 0.000 2.063 113 K HA -0.155 4.165 4.320 0.001 0.000 0.208 113 K C 1.483 178.094 176.600 0.019 0.000 1.048 113 K CA 1.523 57.824 56.287 0.024 0.000 0.928 113 K CB -0.251 32.260 32.500 0.018 0.000 0.713 113 K HN 0.393 nan 8.250 nan 0.000 0.442 114 D N 0.613 121.021 120.400 0.014 0.000 2.144 114 D HA -0.133 4.508 4.640 0.001 0.000 0.199 114 D C 1.566 177.870 176.300 0.008 0.000 0.984 114 D CA 1.185 55.191 54.000 0.010 0.000 0.834 114 D CB -0.102 40.703 40.800 0.008 0.000 0.955 114 D HN 0.228 nan 8.370 nan 0.000 0.465 115 A N -0.163 122.661 122.820 0.007 0.000 2.238 115 A HA 0.365 4.685 4.320 0.001 0.000 0.208 115 A C 1.762 179.342 177.584 -0.006 0.000 1.177 115 A CA 1.022 53.058 52.037 -0.003 0.000 0.804 115 A CB -0.351 18.645 19.000 -0.006 0.000 0.823 115 A HN 0.244 nan 8.150 nan 0.000 0.482 116 G N -0.170 108.637 108.800 0.012 0.000 2.179 116 G HA2 -0.262 3.698 3.960 0.001 0.000 0.257 116 G HA3 -0.262 3.698 3.960 0.001 0.000 0.257 116 G C 0.211 175.143 174.900 0.053 0.000 1.010 116 G CA 0.589 45.706 45.100 0.028 0.000 0.736 116 G HN 1.395 nan 8.290 nan 0.000 0.513 117 I N -2.726 117.874 120.570 0.050 0.000 2.707 117 I HA 0.862 5.032 4.170 0.001 0.000 0.309 117 I C -0.016 176.236 176.117 0.224 0.000 1.001 117 I CA -1.007 60.360 61.300 0.111 0.000 1.129 117 I CB 2.208 40.204 38.000 -0.007 0.000 1.308 117 I HN -0.057 nan 8.210 nan 0.000 0.466 118 T N 3.915 118.733 114.554 0.439 0.000 2.794 118 T HA 0.494 4.844 4.350 0.001 0.000 0.280 118 T C -0.371 174.412 174.700 0.138 0.000 0.987 118 T CA -0.374 61.832 62.100 0.177 0.000 0.993 118 T CB 1.543 70.409 68.868 -0.004 0.000 0.939 118 T HN 0.426 nan 8.240 nan 0.000 0.449 119 V N 4.797 124.754 119.914 0.070 0.000 2.266 119 V HA 0.359 4.479 4.120 0.001 0.000 0.271 119 V C -0.199 175.904 176.094 0.015 0.000 1.032 119 V CA -0.810 61.516 62.300 0.043 0.000 0.806 119 V CB 0.833 32.677 31.823 0.035 0.000 1.052 119 V HN 0.800 nan 8.190 nan 0.000 0.449 120 M N 5.389 124.992 119.600 0.005 0.000 2.120 120 M HA 0.484 4.965 4.480 0.001 0.000 0.354 120 M C -0.279 176.006 176.300 -0.025 0.000 1.287 120 M CA 0.309 55.605 55.300 -0.006 0.000 1.103 120 M CB 0.080 32.679 32.600 -0.003 0.000 1.623 120 M HN 0.655 nan 8.290 nan 0.000 0.471 121 N N 1.647 120.334 118.700 -0.022 0.000 2.966 121 N HA 0.477 5.218 4.740 0.001 0.000 0.314 121 N C -1.254 174.244 175.510 -0.019 0.000 1.397 121 N CA -0.867 52.160 53.050 -0.039 0.000 0.776 121 N CB 0.709 39.176 38.487 -0.032 0.000 1.576 121 N HN 0.669 nan 8.380 nan 0.000 0.592 122 E N -0.437 119.738 120.200 -0.043 0.000 2.328 122 E HA -0.230 4.120 4.350 0.001 0.000 0.233 122 E C -0.818 175.791 176.600 0.014 0.000 1.219 122 E CA 0.219 56.598 56.400 -0.035 0.000 0.717 122 E CB -1.000 28.750 29.700 0.084 0.000 1.210 122 E HN 0.336 nan 8.360 nan 0.000 0.381 123 I N -0.550 119.998 120.570 -0.036 0.000 2.998 123 I HA 0.342 4.513 4.170 0.001 0.000 0.338 123 I C 0.581 176.654 176.117 -0.072 0.000 1.413 123 I CA -0.071 61.215 61.300 -0.025 0.000 0.880 123 I CB 0.439 38.432 38.000 -0.012 0.000 2.051 123 I HN 0.178 nan 8.210 nan 0.000 0.561 124 G N 0.895 109.629 108.800 -0.111 0.000 3.410 124 G HA2 0.254 4.215 3.960 0.001 0.000 0.189 124 G HA3 0.254 4.215 3.960 0.001 0.000 0.189 124 G C 0.265 175.074 174.900 -0.152 0.000 1.404 124 G CA 0.170 45.185 45.100 -0.142 0.000 0.898 124 G HN 0.262 nan 8.290 nan 0.000 0.650 125 L N -1.096 120.005 121.223 -0.204 0.000 2.262 125 L HA 0.448 4.789 4.340 0.001 0.000 0.197 125 L C -0.248 176.476 176.870 -0.243 0.000 1.073 125 L CA 1.667 56.384 54.840 -0.205 0.000 0.800 125 L CB 0.296 42.212 42.059 -0.238 0.000 0.987 125 L HN 0.420 nan 8.230 nan 0.000 0.470 126 D N 0.705 120.915 120.400 -0.316 0.000 2.319 126 D HA 0.284 4.924 4.640 0.001 0.000 0.237 126 D C -2.795 173.256 176.300 -0.415 0.000 1.353 126 D CA -1.576 52.215 54.000 -0.349 0.000 0.992 126 D CB 1.122 41.731 40.800 -0.318 0.000 1.368 126 D HN 0.135 nan 8.370 nan 0.000 0.564 127 P HA 0.549 nan 4.420 nan 0.000 0.275 127 P C 0.495 177.596 177.300 -0.330 0.000 1.228 127 P CA 0.258 63.041 63.100 -0.529 0.000 0.786 127 P CB 1.899 33.246 31.700 -0.587 0.000 0.927 128 G N 1.273 109.902 108.800 -0.285 0.000 1.800 128 G HA2 -0.168 3.793 3.960 0.001 0.000 0.054 128 G HA3 -0.168 3.793 3.960 0.001 0.000 0.054 128 G C 0.927 175.832 174.900 0.008 0.000 0.844 128 G CA 0.021 45.084 45.100 -0.061 0.000 1.105 128 G HN 0.386 nan 8.290 nan 0.000 0.327 129 I N 3.015 123.587 120.570 0.004 0.000 2.248 129 I HA -0.173 3.998 4.170 0.001 0.000 0.248 129 I C 2.767 179.007 176.117 0.205 0.000 1.107 129 I CA 2.353 63.724 61.300 0.117 0.000 1.373 129 I CB -0.395 37.641 38.000 0.060 0.000 1.055 129 I HN 0.631 nan 8.210 nan 0.000 0.418 130 D N 0.274 120.718 120.400 0.075 0.000 2.123 130 D HA -0.272 4.369 4.640 0.001 0.000 0.196 130 D C 1.903 178.401 176.300 0.330 0.000 0.992 130 D CA 1.765 55.898 54.000 0.221 0.000 0.833 130 D CB -0.782 40.008 40.800 -0.017 0.000 0.954 130 D HN 0.406 nan 8.370 nan 0.000 0.455 131 H N 0.987 120.207 119.070 0.251 0.000 2.293 131 H HA 0.003 4.560 4.556 0.001 0.000 0.300 131 H C 2.593 177.943 175.328 0.037 0.000 1.082 131 H CA 0.949 57.127 56.048 0.217 0.000 1.308 131 H CB -0.592 29.304 29.762 0.225 0.000 1.375 131 H HN 0.210 nan 8.280 nan 0.000 0.495 132 L N -0.421 120.914 121.223 0.186 0.000 1.997 132 L HA -0.266 4.074 4.340 0.001 0.000 0.216 132 L C 2.383 179.128 176.870 -0.209 0.000 1.074 132 L CA 1.716 56.548 54.840 -0.014 0.000 0.763 132 L CB -0.706 41.357 42.059 0.007 0.000 0.890 132 L HN 0.224 nan 8.230 nan 0.000 0.434 133 Y N -0.781 119.528 120.300 0.014 0.000 2.475 133 Y HA 0.025 4.575 4.550 0.001 0.000 0.289 133 Y C 2.468 178.219 175.900 -0.248 0.000 1.121 133 Y CA 0.607 58.675 58.100 -0.054 0.000 1.257 133 Y CB -0.383 38.133 38.460 0.093 0.000 1.026 133 Y HN 0.099 nan 8.280 nan 0.000 0.555 134 A N 0.367 123.007 122.820 -0.300 0.000 1.855 134 A HA -0.135 4.185 4.320 0.001 0.000 0.215 134 A C 2.156 179.518 177.584 -0.370 0.000 1.191 134 A CA 1.592 53.439 52.037 -0.317 0.000 0.613 134 A CB -0.914 17.878 19.000 -0.347 0.000 0.829 134 A HN 0.420 nan 8.150 nan 0.000 0.442 135 I N -0.388 119.896 120.570 -0.477 0.000 2.226 135 I HA -0.271 3.900 4.170 0.001 0.000 0.245 135 I C 2.530 178.475 176.117 -0.288 0.000 1.100 135 I CA 1.822 62.878 61.300 -0.406 0.000 1.374 135 I CB -0.293 37.534 38.000 -0.290 0.000 1.057 135 I HN 0.416 nan 8.210 nan 0.000 0.413 136 K N 0.783 121.021 120.400 -0.271 0.000 2.020 136 K HA -0.220 4.100 4.320 0.001 0.000 0.212 136 K C 2.069 178.522 176.600 -0.244 0.000 1.050 136 K CA 2.299 58.437 56.287 -0.250 0.000 0.929 136 K CB -0.152 32.161 32.500 -0.311 0.000 0.714 136 K HN 0.205 nan 8.250 nan 0.000 0.443 137 T N 1.324 115.702 114.554 -0.294 0.000 2.777 137 T HA -0.050 4.301 4.350 0.001 0.000 0.266 137 T C 1.867 176.280 174.700 -0.479 0.000 1.040 137 T CA 1.384 63.212 62.100 -0.454 0.000 1.141 137 T CB -0.133 68.201 68.868 -0.890 0.000 0.868 137 T HN 0.191 nan 8.240 nan 0.000 0.444 138 I N 1.071 121.383 120.570 -0.431 0.000 2.163 138 I HA -0.186 3.985 4.170 0.001 0.000 0.243 138 I C 2.646 178.488 176.117 -0.459 0.000 1.085 138 I CA 1.470 62.504 61.300 -0.445 0.000 1.347 138 I CB -0.362 37.413 38.000 -0.375 0.000 1.044 138 I HN 0.331 nan 8.210 nan 0.000 0.408 139 E N 0.376 120.408 120.200 -0.281 0.000 2.150 139 E HA -0.227 4.124 4.350 0.001 0.000 0.193 139 E C 2.057 178.587 176.600 -0.115 0.000 0.985 139 E CA 0.976 57.289 56.400 -0.145 0.000 0.814 139 E CB -0.058 29.581 29.700 -0.102 0.000 0.752 139 E HN 0.530 nan 8.360 nan 0.000 0.466 140 E N 0.370 120.474 120.200 -0.161 0.000 2.051 140 E HA -0.159 4.191 4.350 0.001 0.000 0.192 140 E C 2.228 178.767 176.600 -0.102 0.000 0.991 140 E CA 1.063 57.390 56.400 -0.121 0.000 0.799 140 E CB 0.101 29.715 29.700 -0.143 0.000 0.748 140 E HN 0.037 nan 8.360 nan 0.000 0.449 141 V N 0.786 120.602 119.914 -0.162 0.000 2.295 141 V HA -0.295 3.826 4.120 0.001 0.000 0.246 141 V C 1.940 178.041 176.094 0.012 0.000 1.049 141 V CA 2.110 64.346 62.300 -0.107 0.000 1.024 141 V CB -0.677 31.044 31.823 -0.170 0.000 0.648 141 V HN 0.376 nan 8.190 nan 0.000 0.447 142 H N -0.234 118.805 119.070 -0.052 0.000 2.352 142 H HA -0.136 4.421 4.556 0.001 0.000 0.299 142 H C 2.293 177.601 175.328 -0.033 0.000 1.097 142 H CA 1.076 57.103 56.048 -0.035 0.000 1.311 142 H CB -0.065 29.675 29.762 -0.036 0.000 1.377 142 H HN 0.480 nan 8.280 nan 0.000 0.504 143 A N 0.861 123.732 122.820 0.086 0.000 2.019 143 A HA -0.016 4.305 4.320 0.001 0.000 0.219 143 A C 2.267 179.862 177.584 0.018 0.000 1.164 143 A CA 1.231 53.287 52.037 0.032 0.000 0.644 143 A CB -0.396 18.605 19.000 0.003 0.000 0.805 143 A HN 0.450 nan 8.150 nan 0.000 0.449 144 A N -1.686 121.145 122.820 0.018 0.000 2.307 144 A HA 0.443 4.764 4.320 0.001 0.000 0.218 144 A C 1.620 179.217 177.584 0.021 0.000 1.228 144 A CA 0.978 53.021 52.037 0.011 0.000 0.857 144 A CB -0.958 18.042 19.000 -0.001 0.000 0.897 144 A HN 1.808 nan 8.150 nan 0.000 0.495 145 G N -1.406 107.415 108.800 0.035 0.000 2.160 145 G HA2 -0.058 3.903 3.960 0.001 0.000 0.251 145 G HA3 -0.058 3.903 3.960 0.001 0.000 0.251 145 G C 0.646 175.574 174.900 0.048 0.000 1.008 145 G CA 0.408 45.527 45.100 0.031 0.000 0.724 145 G HN 1.339 nan 8.290 nan 0.000 0.514 146 G N -0.977 107.867 108.800 0.073 0.000 2.502 146 G HA2 0.623 4.583 3.960 0.001 0.000 0.305 146 G HA3 0.623 4.583 3.960 0.001 0.000 0.305 146 G C -0.340 174.647 174.900 0.145 0.000 1.190 146 G CA -0.626 44.522 45.100 0.080 0.000 0.933 146 G HN 0.215 nan 8.290 nan 0.000 0.503 147 K N 0.481 120.955 120.400 0.123 0.000 2.270 147 K HA 0.345 4.666 4.320 0.001 0.000 0.255 147 K C -0.737 175.954 176.600 0.151 0.000 0.936 147 K CA -0.830 55.550 56.287 0.156 0.000 0.809 147 K CB 2.424 34.985 32.500 0.102 0.000 1.131 147 K HN 0.186 nan 8.250 nan 0.000 0.427 148 I N 4.420 125.104 120.570 0.191 0.000 2.281 148 I HA 0.093 4.264 4.170 0.001 0.000 0.293 148 I C 1.332 177.560 176.117 0.185 0.000 1.085 148 I CA -0.100 61.313 61.300 0.189 0.000 1.257 148 I CB 0.459 38.572 38.000 0.189 0.000 1.430 148 I HN 0.342 nan 8.210 nan 0.000 0.489 149 K N 3.252 123.752 120.400 0.166 0.000 2.243 149 K HA 0.106 4.427 4.320 0.001 0.000 0.201 149 K C 0.333 177.027 176.600 0.157 0.000 1.051 149 K CA 0.672 57.043 56.287 0.139 0.000 0.970 149 K CB 0.366 32.934 32.500 0.114 0.000 0.755 149 K HN 0.433 nan 8.250 nan 0.000 0.465 150 T N 0.716 115.385 114.554 0.191 0.000 2.971 150 T HA 0.396 4.747 4.350 0.001 0.000 0.304 150 T C -1.693 173.152 174.700 0.242 0.000 1.038 150 T CA -0.589 61.626 62.100 0.191 0.000 1.007 150 T CB 1.276 70.224 68.868 0.135 0.000 1.055 150 T HN 0.003 nan 8.240 nan 0.000 0.451 151 F N 4.425 124.428 119.950 0.087 0.000 2.507 151 F HA 0.759 5.287 4.527 0.001 0.000 0.328 151 F C -1.899 173.885 175.800 -0.026 0.000 1.136 151 F CA -1.048 56.959 58.000 0.012 0.000 0.930 151 F CB 0.751 39.819 39.000 0.113 0.000 1.166 151 F HN 0.393 nan 8.300 nan 0.000 0.436 152 L N 4.812 125.430 121.223 -1.008 0.000 2.381 152 L HA 0.647 4.987 4.340 0.001 0.000 0.268 152 L C -0.660 175.591 176.870 -1.031 0.000 0.997 152 L CA -0.966 53.432 54.840 -0.737 0.000 0.818 152 L CB 2.207 44.171 42.059 -0.157 0.000 1.310 152 L HN 0.604 nan 8.230 nan 0.000 0.416 153 S N 1.621 116.824 115.700 -0.828 0.000 2.737 153 S HA 0.601 5.072 4.470 0.001 0.000 0.269 153 S C -1.628 172.521 174.600 -0.752 0.000 1.150 153 S CA -0.329 57.495 58.200 -0.626 0.000 1.077 153 S CB 0.427 63.445 63.200 -0.304 0.000 1.075 153 S HN 0.383 nan 8.310 nan 0.000 0.476 154 Y N 2.105 122.057 120.300 -0.580 0.000 2.409 154 Y HA 0.717 5.268 4.550 0.001 0.000 0.343 154 Y C 0.262 175.808 175.900 -0.592 0.000 0.973 154 Y CA -0.743 56.974 58.100 -0.637 0.000 1.064 154 Y CB 1.834 39.758 38.460 -0.894 0.000 1.207 154 Y HN 0.716 nan 8.280 nan 0.000 0.452 155 C N 2.076 121.118 119.300 -0.429 0.000 2.783 155 C HA 0.943 5.404 4.460 0.001 0.000 0.312 155 C C -0.353 174.379 174.990 -0.430 0.000 1.182 155 C CA -0.253 58.506 59.018 -0.431 0.000 1.432 155 C CB 0.630 28.142 27.740 -0.379 0.000 1.933 155 C HN 1.044 nan 8.230 nan 0.000 0.473 156 G N 2.500 111.028 108.800 -0.454 0.000 2.719 156 G HA2 0.620 4.581 3.960 0.001 0.000 0.298 156 G HA3 0.620 4.581 3.960 0.001 0.000 0.298 156 G C -0.541 174.168 174.900 -0.319 0.000 1.433 156 G CA -0.063 44.796 45.100 -0.403 0.000 1.034 156 G HN 1.351 nan 8.290 nan 0.000 0.517 157 G N 0.881 109.576 108.800 -0.176 0.000 2.428 157 G HA2 0.608 4.569 3.960 0.001 0.000 0.320 157 G HA3 0.608 4.569 3.960 0.001 0.000 0.320 157 G C -0.352 174.474 174.900 -0.122 0.000 1.098 157 G CA -0.263 44.770 45.100 -0.111 0.000 0.984 157 G HN 0.599 nan 8.290 nan 0.000 0.444 158 L N 2.802 123.902 121.223 -0.204 0.000 2.301 158 L HA 0.637 4.977 4.340 0.001 0.000 0.249 158 L C -2.263 174.591 176.870 -0.027 0.000 1.069 158 L CA -2.548 52.126 54.840 -0.276 0.000 0.865 158 L CB 3.065 44.803 42.059 -0.536 0.000 1.467 158 L HN 0.246 nan 8.230 nan 0.000 0.419 159 P HA 0.195 nan 4.420 nan 0.000 0.281 159 P C -0.975 176.547 177.300 0.370 0.000 1.249 159 P CA -0.357 62.970 63.100 0.378 0.000 0.810 159 P CB 1.087 32.892 31.700 0.176 0.000 1.008 160 A N 3.889 126.932 122.820 0.373 0.000 2.466 160 A HA 0.175 4.496 4.320 0.001 0.000 0.238 160 A C -1.248 176.546 177.584 0.350 0.000 1.074 160 A CA -0.734 51.558 52.037 0.426 0.000 0.774 160 A CB -1.349 17.951 19.000 0.501 0.000 1.015 160 A HN 0.396 nan 8.150 nan 0.000 0.498 161 P HA -0.244 nan 4.420 nan 0.000 0.216 161 P C 1.302 178.625 177.300 0.040 0.000 1.157 161 P CA 1.827 64.966 63.100 0.064 0.000 0.880 161 P CB 0.069 31.807 31.700 0.063 0.000 0.791 162 E N -0.728 119.525 120.200 0.087 0.000 2.409 162 E HA -0.055 4.295 4.350 0.001 0.000 0.198 162 E C 0.776 177.416 176.600 0.066 0.000 1.024 162 E CA 1.166 57.594 56.400 0.047 0.000 0.861 162 E CB -0.809 28.912 29.700 0.035 0.000 0.788 162 E HN 0.181 nan 8.360 nan 0.000 0.521 163 S N 0.553 116.325 115.700 0.120 0.000 2.593 163 S HA 0.050 4.521 4.470 0.001 0.000 0.236 163 S C 1.112 175.758 174.600 0.076 0.000 0.991 163 S CA 0.186 58.465 58.200 0.132 0.000 0.963 163 S CB 0.507 63.863 63.200 0.261 0.000 0.865 163 S HN 0.384 nan 8.310 nan 0.000 0.488 164 S N 0.586 116.318 115.700 0.053 0.000 2.634 164 S HA 0.117 4.587 4.470 0.001 0.000 0.221 164 S C 0.083 174.653 174.600 -0.052 0.000 0.952 164 S CA -0.334 57.879 58.200 0.021 0.000 0.930 164 S CB -0.254 62.986 63.200 0.066 0.000 0.780 164 S HN 0.208 nan 8.310 nan 0.000 0.498 165 D N 3.757 124.118 120.400 -0.065 0.000 2.600 165 D HA 0.249 4.890 4.640 0.001 0.000 0.226 165 D C -0.163 176.034 176.300 -0.173 0.000 1.119 165 D CA -0.075 53.864 54.000 -0.102 0.000 1.051 165 D CB -0.652 40.105 40.800 -0.071 0.000 1.106 165 D HN 0.675 nan 8.370 nan 0.000 0.491 166 N N 0.135 118.684 118.700 -0.253 0.000 2.610 166 N HA 0.403 5.144 4.740 0.001 0.000 0.264 166 N C -2.464 172.736 175.510 -0.518 0.000 1.348 166 N CA -1.588 51.160 53.050 -0.504 0.000 0.819 166 N CB 0.889 39.091 38.487 -0.474 0.000 1.521 166 N HN -0.254 nan 8.380 nan 0.000 0.497 167 P HA -0.041 nan 4.420 nan 0.000 0.218 167 P C 0.647 177.785 177.300 -0.271 0.000 1.146 167 P CA 1.209 64.055 63.100 -0.424 0.000 0.820 167 P CB 0.261 31.722 31.700 -0.398 0.000 0.778 168 L N -3.391 117.621 121.223 -0.351 0.000 2.616 168 L HA 0.296 4.637 4.340 0.001 0.000 0.229 168 L C 1.304 178.231 176.870 0.096 0.000 1.110 168 L CA 0.340 55.033 54.840 -0.244 0.000 0.884 168 L CB -0.533 41.323 42.059 -0.339 0.000 1.115 168 L HN 0.043 nan 8.230 nan 0.000 0.481 169 G N 0.393 109.207 108.800 0.022 0.000 2.283 169 G HA2 -0.355 3.606 3.960 0.001 0.000 0.280 169 G HA3 -0.355 3.606 3.960 0.001 0.000 0.280 169 G C -0.250 174.755 174.900 0.175 0.000 1.029 169 G CA 0.481 45.663 45.100 0.137 0.000 0.840 169 G HN 0.379 nan 8.290 nan 0.000 0.505 170 Y N -0.774 119.457 120.300 -0.115 0.000 2.479 170 Y HA 0.609 5.160 4.550 0.001 0.000 0.338 170 Y C -0.371 175.270 175.900 -0.432 0.000 1.055 170 Y CA -1.118 56.835 58.100 -0.244 0.000 1.023 170 Y CB 1.559 39.898 38.460 -0.201 0.000 1.287 170 Y HN 0.100 nan 8.280 nan 0.000 0.447 171 K N 5.013 124.804 120.400 -1.015 0.000 2.469 171 K HA 0.411 4.731 4.320 0.001 0.000 0.254 171 K C -1.715 174.311 176.600 -0.957 0.000 0.939 171 K CA -0.850 54.809 56.287 -1.047 0.000 0.812 171 K CB 2.160 33.720 32.500 -1.566 0.000 1.301 171 K HN 0.475 nan 8.250 nan 0.000 0.433 172 F N 1.477 121.256 119.950 -0.284 0.000 2.504 172 F HA -0.009 4.519 4.527 0.001 0.000 0.369 172 F C 1.531 177.202 175.800 -0.215 0.000 1.082 172 F CA 0.292 58.156 58.000 -0.226 0.000 1.216 172 F CB 0.840 39.767 39.000 -0.122 0.000 1.108 172 F HN 0.616 nan 8.300 nan 0.000 0.554 173 S N 2.853 118.421 115.700 -0.220 0.000 2.666 173 S HA 0.182 4.652 4.470 0.001 0.000 0.239 173 S C -0.650 173.635 174.600 -0.526 0.000 1.031 173 S CA -0.511 57.527 58.200 -0.270 0.000 1.015 173 S CB 0.204 63.426 63.200 0.037 0.000 0.981 173 S HN 0.750 nan 8.310 nan 0.000 0.547 174 W N -0.507 120.286 121.300 -0.844 0.000 3.153 174 W HA 0.614 5.274 4.660 0.001 0.000 0.316 174 W C -0.685 175.765 176.519 -0.116 0.000 1.255 174 W CA -0.981 56.115 57.345 -0.414 0.000 1.192 174 W CB 0.547 29.963 29.460 -0.074 0.000 1.400 174 W HN -0.019 nan 8.180 nan 0.000 0.568 175 S N 2.211 118.083 115.700 0.287 0.000 4.531 175 S HA -0.153 4.317 4.470 0.001 0.000 0.544 175 S C 1.216 175.614 174.600 -0.336 0.000 0.972 175 S CA 1.361 59.620 58.200 0.100 0.000 1.138 175 S CB 0.164 63.518 63.200 0.257 0.000 1.052 175 S HN 0.491 nan 8.310 nan 0.000 0.472 176 S N 5.050 120.527 115.700 -0.372 0.000 2.353 176 S HA -0.228 4.242 4.470 0.001 0.000 0.222 176 S C 1.856 176.246 174.600 -0.351 0.000 1.035 176 S CA 1.674 59.426 58.200 -0.746 0.000 1.025 176 S CB -0.297 62.255 63.200 -1.079 0.000 0.902 176 S HN 0.982 nan 8.310 nan 0.000 0.440 177 R N 1.542 121.915 120.500 -0.211 0.000 2.189 177 R HA 0.141 4.482 4.340 0.001 0.000 0.218 177 R C 2.151 178.412 176.300 -0.064 0.000 1.074 177 R CA 1.300 57.337 56.100 -0.106 0.000 0.991 177 R CB -0.964 29.289 30.300 -0.078 0.000 0.883 177 R HN 0.307 nan 8.270 nan 0.000 0.457 178 G N 0.799 109.555 108.800 -0.073 0.000 2.408 178 G HA2 -0.163 3.797 3.960 0.001 0.000 0.217 178 G HA3 -0.163 3.797 3.960 0.001 0.000 0.217 178 G C 1.391 176.302 174.900 0.019 0.000 1.150 178 G CA 0.756 45.914 45.100 0.096 0.000 0.776 178 G HN 0.178 nan 8.290 nan 0.000 0.542 179 V N 1.019 120.714 119.914 -0.364 0.000 2.343 179 V HA -0.127 3.993 4.120 0.001 0.000 0.247 179 V C 2.906 179.008 176.094 0.013 0.000 1.051 179 V CA 1.446 63.594 62.300 -0.253 0.000 1.036 179 V CB -0.391 31.279 31.823 -0.254 0.000 0.654 179 V HN 0.348 nan 8.190 nan 0.000 0.451 180 L N -0.865 120.368 121.223 0.017 0.000 2.056 180 L HA -0.154 4.187 4.340 0.001 0.000 0.207 180 L C 2.420 179.335 176.870 0.076 0.000 1.078 180 L CA 1.376 56.247 54.840 0.050 0.000 0.749 180 L CB -0.591 41.495 42.059 0.045 0.000 0.901 180 L HN 0.298 nan 8.230 nan 0.000 0.433 181 L N 0.007 121.286 121.223 0.093 0.000 2.042 181 L HA -0.200 4.140 4.340 0.001 0.000 0.210 181 L C 2.828 179.801 176.870 0.171 0.000 1.076 181 L CA 1.212 56.130 54.840 0.129 0.000 0.749 181 L CB -0.731 41.426 42.059 0.164 0.000 0.893 181 L HN 0.253 nan 8.230 nan 0.000 0.432 182 A N -0.244 122.713 122.820 0.228 0.000 2.067 182 A HA -0.083 4.238 4.320 0.001 0.000 0.219 182 A C 2.140 179.834 177.584 0.183 0.000 1.158 182 A CA 1.014 53.199 52.037 0.247 0.000 0.661 182 A CB -0.534 18.686 19.000 0.367 0.000 0.801 182 A HN 0.410 nan 8.150 nan 0.000 0.452 183 L N -1.448 119.853 121.223 0.131 0.000 2.552 183 L HA -0.017 4.323 4.340 0.001 0.000 0.227 183 L C 2.146 179.016 176.870 0.000 0.000 1.146 183 L CA 0.585 55.455 54.840 0.051 0.000 0.858 183 L CB -0.145 41.933 42.059 0.032 0.000 0.969 183 L HN 0.353 nan 8.230 nan 0.000 0.451 184 R N -1.145 119.378 120.500 0.038 0.000 2.365 184 R HA 0.127 4.467 4.340 0.001 0.000 0.223 184 R C 0.218 176.535 176.300 0.028 0.000 0.899 184 R CA -0.200 55.914 56.100 0.022 0.000 1.059 184 R CB -0.069 30.251 30.300 0.034 0.000 1.086 184 R HN 0.305 nan 8.270 nan 0.000 0.522 185 N N 1.796 120.525 118.700 0.048 0.000 2.447 185 N HA 0.113 4.853 4.740 0.001 0.000 0.263 185 N C -0.354 175.173 175.510 0.029 0.000 1.226 185 N CA -0.328 52.746 53.050 0.040 0.000 0.906 185 N CB 0.789 39.306 38.487 0.049 0.000 1.060 185 N HN 0.205 nan 8.380 nan 0.000 0.468 186 A N 1.967 124.797 122.820 0.016 0.000 2.425 186 A HA 0.534 4.855 4.320 0.001 0.000 0.242 186 A C 0.130 177.731 177.584 0.027 0.000 1.077 186 A CA -0.204 51.842 52.037 0.015 0.000 0.781 186 A CB 0.355 19.355 19.000 -0.001 0.000 1.020 186 A HN 0.693 nan 8.150 nan 0.000 0.494 187 A N 0.615 123.466 122.820 0.053 0.000 2.423 187 A HA 0.836 5.157 4.320 0.001 0.000 0.304 187 A C -0.178 177.451 177.584 0.075 0.000 1.104 187 A CA -0.013 52.080 52.037 0.094 0.000 0.757 187 A CB 1.590 20.696 19.000 0.177 0.000 1.313 187 A HN 1.828 nan 8.150 nan 0.000 0.423 188 S N -0.144 115.611 115.700 0.091 0.000 2.543 188 S HA 0.843 5.313 4.470 0.001 0.000 0.271 188 S C -1.258 173.380 174.600 0.063 0.000 1.148 188 S CA -0.487 57.679 58.200 -0.057 0.000 0.914 188 S CB 0.655 63.790 63.200 -0.109 0.000 1.096 188 S HN 1.663 nan 8.310 nan 0.000 0.471 189 F N 0.981 120.876 119.950 -0.091 0.000 2.741 189 F HA 0.662 5.190 4.527 0.001 0.000 0.313 189 F C -2.113 173.621 175.800 -0.110 0.000 1.153 189 F CA -1.417 56.553 58.000 -0.051 0.000 0.931 189 F CB 0.565 39.574 39.000 0.015 0.000 1.335 189 F HN 0.460 nan 8.300 nan 0.000 0.460 190 Y N 1.456 121.939 120.300 0.305 0.000 2.326 190 Y HA 0.524 5.074 4.550 0.001 0.000 0.337 190 Y C -0.080 176.001 175.900 0.303 0.000 1.023 190 Y CA -0.319 57.900 58.100 0.198 0.000 1.143 190 Y CB 1.606 40.165 38.460 0.165 0.000 1.183 190 Y HN 0.569 nan 8.280 nan 0.000 0.485 191 K N 3.600 124.211 120.400 0.352 0.000 2.541 191 K HA 0.203 4.523 4.320 0.001 0.000 0.250 191 K C -1.146 175.583 176.600 0.214 0.000 0.950 191 K CA -0.496 55.979 56.287 0.314 0.000 0.805 191 K CB 0.861 33.572 32.500 0.351 0.000 1.166 191 K HN 0.735 nan 8.250 nan 0.000 0.430 192 D N 3.475 123.988 120.400 0.189 0.000 2.772 192 D HA -0.194 4.447 4.640 0.001 0.000 0.233 192 D C 0.659 177.044 176.300 0.141 0.000 1.143 192 D CA 1.757 55.841 54.000 0.140 0.000 0.700 192 D CB -1.117 39.750 40.800 0.112 0.000 1.076 192 D HN 1.120 nan 8.370 nan 0.000 0.430 193 G N -0.220 108.688 108.800 0.180 0.000 2.205 193 G HA2 -0.359 3.601 3.960 0.001 0.000 0.261 193 G HA3 -0.359 3.601 3.960 0.001 0.000 0.261 193 G C 0.248 175.311 174.900 0.271 0.000 0.980 193 G CA 1.066 46.273 45.100 0.178 0.000 0.632 193 G HN 0.730 nan 8.290 nan 0.000 0.533 194 K N -0.138 120.408 120.400 0.244 0.000 2.328 194 K HA 0.783 5.104 4.320 0.001 0.000 0.246 194 K C -0.234 176.361 176.600 -0.010 0.000 0.955 194 K CA -1.102 55.276 56.287 0.153 0.000 0.817 194 K CB 2.855 35.392 32.500 0.061 0.000 1.208 194 K HN 0.097 nan 8.250 nan 0.000 0.432 195 V N 1.987 121.776 119.914 -0.208 0.000 2.572 195 V HA 0.102 4.223 4.120 0.001 0.000 0.291 195 V C -0.231 175.639 176.094 -0.374 0.000 1.039 195 V CA 0.182 62.206 62.300 -0.460 0.000 1.055 195 V CB 0.916 32.485 31.823 -0.423 0.000 0.969 195 V HN 0.840 nan 8.190 nan 0.000 0.482 196 T N 5.410 119.615 114.554 -0.581 0.000 2.812 196 T HA 0.428 4.778 4.350 0.001 0.000 0.282 196 T C -0.346 173.954 174.700 -0.666 0.000 0.990 196 T CA -0.590 61.129 62.100 -0.635 0.000 0.960 196 T CB 0.845 69.175 68.868 -0.898 0.000 0.948 196 T HN 0.746 nan 8.240 nan 0.000 0.438 197 N N 0.896 119.382 118.700 -0.357 0.000 2.370 197 N HA 0.705 5.445 4.740 0.001 0.000 0.303 197 N C -1.328 174.117 175.510 -0.109 0.000 1.103 197 N CA -0.810 52.109 53.050 -0.219 0.000 0.848 197 N CB 1.981 40.383 38.487 -0.143 0.000 1.235 197 N HN 0.242 nan 8.380 nan 0.000 0.496 198 V N 1.325 121.221 119.914 -0.030 0.000 2.482 198 V HA 0.556 4.677 4.120 0.001 0.000 0.295 198 V C -0.202 175.902 176.094 0.016 0.000 1.026 198 V CA -0.900 61.418 62.300 0.031 0.000 0.856 198 V CB 1.322 33.218 31.823 0.121 0.000 1.001 198 V HN 0.835 nan 8.190 nan 0.000 0.424 199 A N 3.498 126.320 122.820 0.004 0.000 2.425 199 A HA 0.578 4.899 4.320 0.001 0.000 0.249 199 A C 1.591 179.176 177.584 0.001 0.000 1.084 199 A CA 0.500 52.535 52.037 -0.002 0.000 0.781 199 A CB 0.519 19.514 19.000 -0.007 0.000 1.019 199 A HN 1.222 nan 8.150 nan 0.000 0.490 200 G N 2.290 111.090 108.800 -0.000 0.000 2.599 200 G HA2 -0.224 3.737 3.960 0.001 0.000 0.219 200 G HA3 -0.224 3.737 3.960 0.001 0.000 0.219 200 G C -0.656 174.235 174.900 -0.014 0.000 1.193 200 G CA 1.594 46.693 45.100 -0.003 0.000 0.778 200 G HN 0.633 nan 8.290 nan 0.000 0.589 201 P HA 0.037 nan 4.420 nan 0.000 0.228 201 P C 0.918 178.202 177.300 -0.027 0.000 1.151 201 P CA 0.986 64.075 63.100 -0.018 0.000 0.770 201 P CB 0.128 31.821 31.700 -0.011 0.000 0.786 202 E N -1.915 118.271 120.200 -0.023 0.000 2.603 202 E HA 0.090 4.440 4.350 0.001 0.000 0.211 202 E C 1.186 177.771 176.600 -0.025 0.000 0.995 202 E CA -0.303 56.084 56.400 -0.022 0.000 0.990 202 E CB -0.185 29.512 29.700 -0.006 0.000 1.036 202 E HN 0.086 nan 8.360 nan 0.000 0.475 203 L N 0.847 122.040 121.223 -0.049 0.000 1.989 203 L HA -0.191 4.149 4.340 0.001 0.000 0.211 203 L C 2.003 178.790 176.870 -0.139 0.000 1.071 203 L CA 1.820 56.613 54.840 -0.079 0.000 0.749 203 L CB -0.188 41.790 42.059 -0.135 0.000 0.890 203 L HN 0.178 nan 8.230 nan 0.000 0.431 204 M N -0.576 118.908 119.600 -0.194 0.000 2.202 204 M HA -0.161 4.320 4.480 0.001 0.000 0.262 204 M C 2.329 178.596 176.300 -0.055 0.000 1.063 204 M CA 1.705 56.896 55.300 -0.182 0.000 1.097 204 M CB -1.796 30.705 32.600 -0.166 0.000 1.382 204 M HN 0.467 nan 8.290 nan 0.000 0.413 205 A N 0.146 122.946 122.820 -0.035 0.000 2.121 205 A HA -0.094 4.226 4.320 0.001 0.000 0.218 205 A C 2.146 179.756 177.584 0.043 0.000 1.154 205 A CA 1.907 53.945 52.037 0.001 0.000 0.679 205 A CB -1.007 17.990 19.000 -0.005 0.000 0.795 205 A HN 0.629 nan 8.150 nan 0.000 0.458 206 T N -2.568 112.024 114.554 0.063 0.000 3.113 206 T HA 0.466 4.817 4.350 0.001 0.000 0.256 206 T C 0.849 175.633 174.700 0.141 0.000 1.131 206 T CA 0.411 62.577 62.100 0.110 0.000 1.074 206 T CB -0.550 68.404 68.868 0.144 0.000 0.944 206 T HN 0.648 nan 8.240 nan 0.000 0.516 207 A N 2.078 124.993 122.820 0.158 0.000 2.546 207 A HA 0.472 4.793 4.320 0.001 0.000 0.243 207 A C 0.306 177.984 177.584 0.156 0.000 1.063 207 A CA 0.036 52.203 52.037 0.217 0.000 0.757 207 A CB 0.136 19.288 19.000 0.254 0.000 0.991 207 A HN 0.372 nan 8.150 nan 0.000 0.503 208 K N 2.101 122.590 120.400 0.148 0.000 2.508 208 K HA 0.498 4.819 4.320 0.001 0.000 0.260 208 K C -3.138 173.541 176.600 0.131 0.000 0.949 208 K CA -2.096 54.263 56.287 0.120 0.000 0.834 208 K CB 1.551 34.110 32.500 0.098 0.000 1.365 208 K HN 0.273 nan 8.250 nan 0.000 0.437 209 P HA 0.038 nan 4.420 nan 0.000 0.265 209 P C -1.159 176.228 177.300 0.143 0.000 1.193 209 P CA 0.187 63.370 63.100 0.140 0.000 0.765 209 P CB 0.139 31.904 31.700 0.108 0.000 0.823 210 Y N 4.154 124.471 120.300 0.027 0.000 2.363 210 Y HA 0.448 4.999 4.550 0.001 0.000 0.325 210 Y C -1.057 174.868 175.900 0.042 0.000 0.984 210 Y CA -1.281 56.773 58.100 -0.077 0.000 1.248 210 Y CB 0.440 38.712 38.460 -0.313 0.000 1.116 210 Y HN 0.201 nan 8.280 nan 0.000 0.470 211 F N 7.382 127.078 119.950 -0.423 0.000 2.456 211 F HA 0.384 4.912 4.527 0.001 0.000 0.358 211 F C -0.119 175.516 175.800 -0.275 0.000 1.095 211 F CA 0.256 58.116 58.000 -0.233 0.000 1.216 211 F CB 0.515 39.398 39.000 -0.196 0.000 1.125 211 F HN 0.593 nan 8.300 nan 0.000 0.549 212 I N 3.974 124.031 120.570 -0.855 0.000 3.669 212 I HA 0.118 4.288 4.170 0.001 0.000 0.255 212 I C -0.870 174.661 176.117 -0.976 0.000 1.144 212 I CA -0.443 60.407 61.300 -0.750 0.000 1.447 212 I CB 0.407 38.114 38.000 -0.488 0.000 1.622 212 I HN 0.325 nan 8.210 nan 0.000 0.435 213 Y N 0.515 120.473 120.300 -0.569 0.000 2.512 213 Y HA 0.302 4.853 4.550 0.001 0.000 0.348 213 Y C -1.891 173.770 175.900 -0.399 0.000 0.990 213 Y CA -2.089 55.775 58.100 -0.392 0.000 1.033 213 Y CB 1.266 39.700 38.460 -0.045 0.000 1.259 213 Y HN -0.150 nan 8.280 nan 0.000 0.461 214 P HA -0.209 nan 4.420 nan 0.000 0.216 214 P C 1.456 178.781 177.300 0.042 0.000 1.154 214 P CA 2.193 65.430 63.100 0.228 0.000 0.865 214 P CB 0.112 31.930 31.700 0.197 0.000 0.789 215 G N -2.441 106.292 108.800 -0.111 0.000 2.484 215 G HA2 -0.082 3.879 3.960 0.001 0.000 0.218 215 G HA3 -0.082 3.879 3.960 0.001 0.000 0.218 215 G C 0.289 174.978 174.900 -0.352 0.000 1.130 215 G CA 0.014 44.952 45.100 -0.269 0.000 0.784 215 G HN 0.218 nan 8.290 nan 0.000 0.543 216 F N 0.070 119.899 119.950 -0.201 0.000 2.397 216 F HA 0.560 5.088 4.527 0.001 0.000 0.331 216 F C 0.567 176.102 175.800 -0.442 0.000 1.090 216 F CA -0.968 56.742 58.000 -0.483 0.000 1.065 216 F CB 2.019 40.430 39.000 -0.981 0.000 1.184 216 F HN -0.011 nan 8.300 nan 0.000 0.499 217 A N 4.603 127.296 122.820 -0.212 0.000 3.056 217 A HA 0.504 4.824 4.320 0.001 0.000 0.328 217 A C -0.938 176.681 177.584 0.058 0.000 1.233 217 A CA -0.390 51.609 52.037 -0.062 0.000 0.965 217 A CB -0.791 18.183 19.000 -0.045 0.000 1.123 217 A HN 0.678 nan 8.150 nan 0.000 0.502 218 F N 0.798 120.870 119.950 0.202 0.000 2.379 218 F HA 0.532 5.060 4.527 0.001 0.000 0.332 218 F C 0.674 176.541 175.800 0.111 0.000 1.096 218 F CA -0.662 57.419 58.000 0.135 0.000 1.105 218 F CB 1.858 40.866 39.000 0.014 0.000 1.189 218 F HN 0.333 nan 8.300 nan 0.000 0.515 219 V N -0.166 119.928 119.914 0.299 0.000 3.001 219 V HA 1.004 5.125 4.120 0.001 0.000 0.314 219 V C -0.899 175.239 176.094 0.073 0.000 1.099 219 V CA -0.947 61.473 62.300 0.200 0.000 0.989 219 V CB 1.350 33.305 31.823 0.220 0.000 1.040 219 V HN 0.992 nan 8.190 nan 0.000 0.434 220 A N 2.351 125.192 122.820 0.035 0.000 2.572 220 A HA 1.015 5.336 4.320 0.001 0.000 0.295 220 A C -1.382 176.216 177.584 0.023 0.000 1.072 220 A CA -0.652 51.301 52.037 -0.140 0.000 0.691 220 A CB 1.960 20.723 19.000 -0.395 0.000 1.291 220 A HN 2.074 nan 8.150 nan 0.000 0.404 221 Y N -1.708 118.613 120.300 0.036 0.000 2.562 221 Y HA 0.770 5.320 4.550 0.001 0.000 0.345 221 Y C -3.165 172.721 175.900 -0.023 0.000 1.045 221 Y CA -3.135 54.981 58.100 0.027 0.000 1.028 221 Y CB 0.658 39.146 38.460 0.046 0.000 1.297 221 Y HN 0.413 nan 8.280 nan 0.000 0.463 222 P HA 0.027 nan 4.420 nan 0.000 0.266 222 P C -0.872 176.473 177.300 0.074 0.000 1.195 222 P CA 0.124 63.214 63.100 -0.015 0.000 0.768 222 P CB 0.520 32.263 31.700 0.073 0.000 0.838 223 N N 3.456 122.116 118.700 -0.065 0.000 2.558 223 N HA 0.241 4.981 4.740 0.001 0.000 0.242 223 N C -0.244 175.248 175.510 -0.030 0.000 0.979 223 N CA -0.349 52.685 53.050 -0.027 0.000 0.931 223 N CB -0.052 38.358 38.487 -0.128 0.000 1.122 223 N HN 0.316 nan 8.380 nan 0.000 0.508 224 R N 0.183 120.686 120.500 0.004 0.000 3.797 224 R HA -0.242 4.099 4.340 0.001 0.000 0.502 224 R C -0.918 175.382 176.300 0.000 0.000 0.241 224 R CA 0.876 56.952 56.100 -0.040 0.000 1.568 224 R CB -0.875 29.322 30.300 -0.171 0.000 1.016 224 R HN 0.607 nan 8.270 nan 0.000 0.558 225 D N -0.086 120.303 120.400 -0.018 0.000 2.339 225 D HA 0.240 4.880 4.640 0.001 0.000 0.241 225 D C 0.053 176.424 176.300 0.120 0.000 1.183 225 D CA 0.289 54.308 54.000 0.031 0.000 0.859 225 D CB 1.131 41.927 40.800 -0.007 0.000 1.067 225 D HN 0.399 nan 8.370 nan 0.000 0.484 226 S N 1.430 117.224 115.700 0.157 0.000 2.503 226 S HA -0.086 4.385 4.470 0.001 0.000 0.217 226 S C 2.034 176.845 174.600 0.352 0.000 0.999 226 S CA 0.669 59.020 58.200 0.251 0.000 0.914 226 S CB 0.093 63.397 63.200 0.174 0.000 0.782 226 S HN 0.766 nan 8.310 nan 0.000 0.520 227 T N 1.428 116.109 114.554 0.213 0.000 2.737 227 T HA -0.079 4.271 4.350 0.001 0.000 0.269 227 T C -0.938 173.932 174.700 0.283 0.000 1.040 227 T CA 1.302 63.552 62.100 0.251 0.000 1.142 227 T CB -1.943 66.887 68.868 -0.063 0.000 0.861 227 T HN 0.266 nan 8.240 nan 0.000 0.456 228 P HA 0.006 nan 4.420 nan 0.000 0.225 228 P C 0.572 177.763 177.300 -0.181 0.000 1.148 228 P CA 0.696 63.764 63.100 -0.053 0.000 0.779 228 P CB -0.360 31.238 31.700 -0.169 0.000 0.780 229 Y N -0.169 120.087 120.300 -0.073 0.000 2.574 229 Y HA -0.086 4.465 4.550 0.001 0.000 0.294 229 Y C 2.334 178.170 175.900 -0.107 0.000 1.142 229 Y CA 0.998 58.954 58.100 -0.241 0.000 1.314 229 Y CB -0.570 37.648 38.460 -0.402 0.000 0.991 229 Y HN -0.067 nan 8.280 nan 0.000 0.555 230 K N 0.458 120.915 120.400 0.094 0.000 2.057 230 K HA -0.226 4.095 4.320 0.001 0.000 0.207 230 K C 1.406 178.012 176.600 0.009 0.000 1.049 230 K CA 2.011 58.315 56.287 0.028 0.000 0.931 230 K CB 0.156 32.623 32.500 -0.055 0.000 0.714 230 K HN 0.205 nan 8.250 nan 0.000 0.440 231 E N -0.351 119.837 120.200 -0.020 0.000 2.102 231 E HA 0.027 4.378 4.350 0.001 0.000 0.190 231 E C 1.908 178.474 176.600 -0.057 0.000 0.971 231 E CA 0.542 56.922 56.400 -0.034 0.000 0.821 231 E CB -0.014 29.658 29.700 -0.047 0.000 0.777 231 E HN 0.149 nan 8.360 nan 0.000 0.460 232 R N -0.405 119.997 120.500 -0.163 0.000 2.091 232 R HA -0.126 4.215 4.340 0.001 0.000 0.238 232 R C 0.927 177.247 176.300 0.034 0.000 1.136 232 R CA 1.202 57.173 56.100 -0.216 0.000 0.959 232 R CB -0.039 29.881 30.300 -0.632 0.000 0.856 232 R HN 0.224 nan 8.270 nan 0.000 0.437 233 Y N 0.375 120.646 120.300 -0.049 0.000 2.457 233 Y HA 0.176 4.726 4.550 0.001 0.000 0.263 233 Y C 0.148 176.034 175.900 -0.024 0.000 1.164 233 Y CA -0.291 57.779 58.100 -0.051 0.000 1.274 233 Y CB -0.049 38.337 38.460 -0.122 0.000 1.097 233 Y HN 0.109 nan 8.280 nan 0.000 0.523 234 Q N 0.675 120.560 119.800 0.142 0.000 2.452 234 Q HA -0.196 4.145 4.340 0.001 0.000 0.318 234 Q C -0.256 175.857 176.000 0.188 0.000 1.386 234 Q CA 0.781 56.654 55.803 0.117 0.000 0.872 234 Q CB -2.002 26.801 28.738 0.107 0.000 1.151 234 Q HN 0.643 nan 8.270 nan 0.000 0.417 235 I N -3.639 117.018 120.570 0.146 0.000 2.905 235 I HA 0.293 4.464 4.170 0.001 0.000 0.297 235 I C -1.873 174.282 176.117 0.062 0.000 1.358 235 I CA -2.244 59.153 61.300 0.162 0.000 0.975 235 I CB 0.741 38.836 38.000 0.157 0.000 1.857 235 I HN -0.131 nan 8.210 nan 0.000 0.612 236 P HA -0.162 nan 4.420 nan 0.000 0.226 236 P C 1.046 178.325 177.300 -0.035 0.000 1.153 236 P CA 1.258 64.337 63.100 -0.036 0.000 0.777 236 P CB 0.232 31.912 31.700 -0.032 0.000 0.794 237 E N 0.290 120.498 120.200 0.014 0.000 2.481 237 E HA 0.057 4.407 4.350 0.001 0.000 0.195 237 E C 0.544 177.170 176.600 0.042 0.000 1.047 237 E CA -0.078 56.339 56.400 0.027 0.000 0.867 237 E CB -0.488 29.244 29.700 0.053 0.000 0.858 237 E HN 0.040 nan 8.360 nan 0.000 0.513 238 A N 1.685 124.530 122.820 0.041 0.000 2.409 238 A HA 0.136 4.456 4.320 0.001 0.000 0.267 238 A C 0.309 177.903 177.584 0.017 0.000 1.127 238 A CA -0.345 51.733 52.037 0.069 0.000 0.795 238 A CB 0.427 19.500 19.000 0.122 0.000 1.061 238 A HN 0.001 nan 8.150 nan 0.000 0.502 239 D N 0.951 121.396 120.400 0.075 0.000 2.240 239 D HA 0.003 4.643 4.640 0.001 0.000 0.206 239 D C -0.259 176.143 176.300 0.169 0.000 0.963 239 D CA 1.037 55.092 54.000 0.093 0.000 0.863 239 D CB 0.196 41.056 40.800 0.101 0.000 0.973 239 D HN 0.553 nan 8.370 nan 0.000 0.501 240 N N 0.705 119.517 118.700 0.186 0.000 2.399 240 N HA 0.392 5.132 4.740 0.001 0.000 0.280 240 N C -0.655 175.017 175.510 0.271 0.000 1.008 240 N CA -0.245 52.951 53.050 0.244 0.000 0.894 240 N CB 2.652 41.253 38.487 0.191 0.000 1.273 240 N HN -0.033 nan 8.380 nan 0.000 0.486 241 I N 1.897 122.678 120.570 0.352 0.000 2.500 241 I HA 0.389 4.560 4.170 0.001 0.000 0.286 241 I C -0.960 175.340 176.117 0.306 0.000 1.063 241 I CA -0.816 60.711 61.300 0.378 0.000 1.062 241 I CB 2.027 40.282 38.000 0.425 0.000 1.223 241 I HN 0.001 nan 8.210 nan 0.000 0.435 242 V N 5.878 125.862 119.914 0.116 0.000 2.777 242 V HA 0.472 4.592 4.120 0.001 0.000 0.306 242 V C -0.439 175.441 176.094 -0.356 0.000 1.112 242 V CA -0.712 61.523 62.300 -0.108 0.000 0.917 242 V CB 2.538 34.195 31.823 -0.277 0.000 1.018 242 V HN 0.651 nan 8.190 nan 0.000 0.426 243 R N 2.185 122.466 120.500 -0.365 0.000 2.338 243 R HA 0.765 5.105 4.340 0.001 0.000 0.317 243 R C 0.149 176.056 176.300 -0.654 0.000 0.968 243 R CA -0.335 55.465 56.100 -0.500 0.000 0.849 243 R CB 2.170 32.262 30.300 -0.348 0.000 1.128 243 R HN 0.940 nan 8.270 nan 0.000 0.448 244 G N 0.595 108.754 108.800 -1.069 0.000 2.730 244 G HA2 0.491 4.451 3.960 0.001 0.000 0.289 244 G HA3 0.491 4.451 3.960 0.001 0.000 0.289 244 G C -1.052 173.471 174.900 -0.628 0.000 1.341 244 G CA -0.327 44.208 45.100 -0.943 0.000 0.932 244 G HN 0.345 nan 8.290 nan 0.000 0.481 245 T N 0.503 114.740 114.554 -0.529 0.000 2.829 245 T HA 0.572 4.922 4.350 0.001 0.000 0.280 245 T C -0.301 174.022 174.700 -0.628 0.000 0.999 245 T CA -0.197 61.561 62.100 -0.569 0.000 0.983 245 T CB 1.239 69.733 68.868 -0.622 0.000 0.968 245 T HN 0.304 nan 8.240 nan 0.000 0.446 246 L N 3.467 124.373 121.223 -0.527 0.000 2.317 246 L HA 0.718 5.058 4.340 0.001 0.000 0.281 246 L C 0.374 176.986 176.870 -0.429 0.000 1.024 246 L CA -0.970 53.560 54.840 -0.516 0.000 0.810 246 L CB 1.034 42.641 42.059 -0.754 0.000 1.240 246 L HN 0.338 nan 8.230 nan 0.000 0.427 247 R N 1.342 121.681 120.500 -0.269 0.000 2.831 247 R HA 0.479 4.819 4.340 0.001 0.000 0.266 247 R C -1.321 174.983 176.300 0.006 0.000 1.051 247 R CA -0.923 55.017 56.100 -0.266 0.000 0.943 247 R CB 1.741 31.886 30.300 -0.257 0.000 1.228 247 R HN 0.395 nan 8.270 nan 0.000 0.467 248 Y N 1.274 121.631 120.300 0.095 0.000 2.354 248 Y HA 0.121 4.672 4.550 0.001 0.000 0.322 248 Y C 1.063 177.063 175.900 0.167 0.000 1.253 248 Y CA -0.864 57.319 58.100 0.138 0.000 1.272 248 Y CB 1.091 39.603 38.460 0.087 0.000 1.255 248 Y HN 0.402 nan 8.280 nan 0.000 0.500 249 Q N 0.935 120.927 119.800 0.321 0.000 2.348 249 Q HA 0.109 4.450 4.340 0.001 0.000 0.331 249 Q C 0.859 176.994 176.000 0.224 0.000 1.099 249 Q CA 0.855 56.791 55.803 0.222 0.000 1.021 249 Q CB 0.109 28.929 28.738 0.136 0.000 1.166 249 Q HN 1.006 nan 8.270 nan 0.000 0.393 250 G N 2.567 111.494 108.800 0.212 0.000 2.284 250 G HA2 -0.402 3.559 3.960 0.001 0.000 0.247 250 G HA3 -0.402 3.559 3.960 0.001 0.000 0.247 250 G C 0.175 175.224 174.900 0.249 0.000 1.012 250 G CA 0.316 45.537 45.100 0.202 0.000 0.618 250 G HN 0.755 nan 8.290 nan 0.000 0.521 251 F N 3.242 123.273 119.950 0.135 0.000 2.051 251 F HA 0.053 4.581 4.527 0.001 0.000 0.296 251 F C 0.709 176.569 175.800 0.101 0.000 1.122 251 F CA 2.606 60.663 58.000 0.094 0.000 1.201 251 F CB -0.612 38.438 39.000 0.083 0.000 0.978 251 F HN 0.231 nan 8.300 nan 0.000 0.472 252 P HA -0.211 nan 4.420 nan 0.000 0.216 252 P C 1.060 178.339 177.300 -0.036 0.000 1.150 252 P CA 1.812 64.957 63.100 0.075 0.000 0.837 252 P CB -0.169 31.656 31.700 0.208 0.000 0.786 253 Q N -1.049 118.767 119.800 0.027 0.000 2.124 253 Q HA -0.095 4.246 4.340 0.001 0.000 0.202 253 Q C 2.128 178.100 176.000 -0.046 0.000 0.977 253 Q CA 1.247 57.039 55.803 -0.018 0.000 0.850 253 Q CB -1.060 27.694 28.738 0.026 0.000 0.901 253 Q HN 0.275 nan 8.270 nan 0.000 0.429 254 F N 0.205 120.047 119.950 -0.180 0.000 2.113 254 F HA -0.208 4.319 4.527 0.001 0.000 0.297 254 F C 1.593 177.221 175.800 -0.286 0.000 1.103 254 F CA 0.694 58.569 58.000 -0.209 0.000 1.248 254 F CB 0.122 38.986 39.000 -0.226 0.000 0.999 254 F HN 0.027 nan 8.300 nan 0.000 0.475 255 I N 0.840 121.359 120.570 -0.085 0.000 2.226 255 I HA -0.281 3.889 4.170 0.001 0.000 0.245 255 I C 2.274 178.321 176.117 -0.116 0.000 1.100 255 I CA 1.373 62.562 61.300 -0.186 0.000 1.374 255 I CB -1.455 36.294 38.000 -0.418 0.000 1.057 255 I HN 0.151 nan 8.210 nan 0.000 0.413 256 K N 1.460 121.779 120.400 -0.136 0.000 2.074 256 K HA -0.158 4.162 4.320 0.001 0.000 0.209 256 K C 1.975 178.491 176.600 -0.140 0.000 1.048 256 K CA 1.554 57.761 56.287 -0.133 0.000 0.926 256 K CB -0.552 31.861 32.500 -0.145 0.000 0.713 256 K HN 0.150 nan 8.250 nan 0.000 0.444 257 V N 0.583 120.383 119.914 -0.189 0.000 2.295 257 V HA -0.228 3.892 4.120 0.001 0.000 0.246 257 V C 2.209 178.270 176.094 -0.055 0.000 1.049 257 V CA 1.590 63.769 62.300 -0.201 0.000 1.024 257 V CB -0.507 31.144 31.823 -0.288 0.000 0.648 257 V HN 0.199 nan 8.190 nan 0.000 0.447 258 L N -0.288 120.923 121.223 -0.021 0.000 2.042 258 L HA -0.152 4.189 4.340 0.001 0.000 0.210 258 L C 2.393 179.341 176.870 0.131 0.000 1.076 258 L CA 1.623 56.513 54.840 0.084 0.000 0.749 258 L CB -1.057 41.036 42.059 0.057 0.000 0.893 258 L HN 0.147 nan 8.230 nan 0.000 0.432 259 V N -0.476 119.464 119.914 0.043 0.000 2.307 259 V HA -0.270 3.851 4.120 0.001 0.000 0.245 259 V C 2.173 178.286 176.094 0.033 0.000 1.045 259 V CA 1.790 64.110 62.300 0.034 0.000 1.024 259 V CB -0.592 31.221 31.823 -0.015 0.000 0.651 259 V HN 0.392 nan 8.190 nan 0.000 0.449 260 D N 0.550 120.952 120.400 0.002 0.000 2.149 260 D HA -0.133 4.507 4.640 0.001 0.000 0.198 260 D C 1.814 178.136 176.300 0.037 0.000 0.990 260 D CA 1.777 55.777 54.000 -0.001 0.000 0.839 260 D CB -0.236 40.538 40.800 -0.045 0.000 0.948 260 D HN 0.658 nan 8.370 nan 0.000 0.460 261 I N -3.855 116.766 120.570 0.085 0.000 3.812 261 I HA 0.324 4.494 4.170 0.001 0.000 0.320 261 I C 1.161 177.335 176.117 0.095 0.000 1.276 261 I CA 0.483 61.855 61.300 0.119 0.000 1.164 261 I CB 0.036 38.160 38.000 0.207 0.000 1.009 261 I HN 0.013 nan 8.210 nan 0.000 0.431 262 G N 1.191 110.039 108.800 0.080 0.000 2.157 262 G HA2 -0.307 3.654 3.960 0.001 0.000 0.239 262 G HA3 -0.307 3.654 3.960 0.001 0.000 0.239 262 G C 0.320 175.220 174.900 -0.001 0.000 0.982 262 G CA 0.180 45.292 45.100 0.021 0.000 0.650 262 G HN 0.461 nan 8.290 nan 0.000 0.527 263 F N 0.221 120.212 119.950 0.069 0.000 2.748 263 F HA 0.358 4.885 4.527 0.001 0.000 0.299 263 F C 2.141 177.980 175.800 0.064 0.000 1.154 263 F CA 0.925 58.977 58.000 0.086 0.000 1.446 263 F CB 0.240 39.291 39.000 0.085 0.000 1.112 263 F HN 0.224 nan 8.300 nan 0.000 0.584 264 L N -0.971 120.361 121.223 0.181 0.000 2.872 264 L HA 0.182 4.523 4.340 0.001 0.000 0.245 264 L C 0.745 177.652 176.870 0.063 0.000 1.211 264 L CA -0.145 54.764 54.840 0.114 0.000 1.013 264 L CB -0.083 42.024 42.059 0.080 0.000 1.326 264 L HN -0.109 nan 8.230 nan 0.000 0.525 265 S N 0.517 116.245 115.700 0.046 0.000 2.537 265 S HA 0.130 4.601 4.470 0.001 0.000 0.275 265 S C 0.435 175.037 174.600 0.003 0.000 1.272 265 S CA -0.588 57.621 58.200 0.014 0.000 1.050 265 S CB 0.886 64.084 63.200 -0.002 0.000 0.961 265 S HN 0.426 nan 8.310 nan 0.000 0.496 266 D N 2.236 122.631 120.400 -0.007 0.000 2.525 266 D HA 0.126 4.767 4.640 0.001 0.000 0.229 266 D C 0.206 176.483 176.300 -0.037 0.000 1.202 266 D CA -0.339 53.648 54.000 -0.022 0.000 0.828 266 D CB -0.074 40.714 40.800 -0.020 0.000 1.008 266 D HN 0.652 nan 8.370 nan 0.000 0.493 267 E N 1.391 121.567 120.200 -0.039 0.000 2.290 267 E HA 0.009 4.360 4.350 0.001 0.000 0.277 267 E C -0.340 176.213 176.600 -0.077 0.000 1.035 267 E CA -0.500 55.872 56.400 -0.046 0.000 0.873 267 E CB 0.611 30.292 29.700 -0.031 0.000 1.029 267 E HN 0.030 nan 8.360 nan 0.000 0.419 268 E N 3.886 124.039 120.200 -0.078 0.000 2.351 268 E HA 0.009 4.360 4.350 0.001 0.000 0.266 268 E C -0.522 175.994 176.600 -0.141 0.000 1.031 268 E CA 0.315 56.649 56.400 -0.111 0.000 0.911 268 E CB 0.776 30.426 29.700 -0.083 0.000 0.986 268 E HN 0.456 nan 8.360 nan 0.000 0.446 269 Q N 3.603 123.250 119.800 -0.255 0.000 2.331 269 Q HA 0.243 4.584 4.340 0.001 0.000 0.267 269 Q C -1.832 173.939 176.000 -0.382 0.000 1.006 269 Q CA -1.985 53.599 55.803 -0.365 0.000 0.818 269 Q CB 1.630 29.888 28.738 -0.800 0.000 1.276 269 Q HN 0.136 nan 8.270 nan 0.000 0.450 270 P HA -0.166 nan 4.420 nan 0.000 0.216 270 P C 1.024 178.273 177.300 -0.084 0.000 1.150 270 P CA 1.307 64.356 63.100 -0.084 0.000 0.843 270 P CB -0.060 31.650 31.700 0.017 0.000 0.787 271 F N -2.025 117.899 119.950 -0.044 0.000 2.699 271 F HA 0.065 4.592 4.527 0.001 0.000 0.298 271 F C 1.252 177.010 175.800 -0.071 0.000 1.154 271 F CA 0.688 58.657 58.000 -0.051 0.000 1.457 271 F CB -1.396 37.576 39.000 -0.047 0.000 1.106 271 F HN -0.191 nan 8.300 nan 0.000 0.585 272 L N 1.428 122.282 121.223 -0.615 0.000 2.685 272 L HA 0.173 4.514 4.340 0.001 0.000 0.233 272 L C 1.037 177.761 176.870 -0.243 0.000 1.173 272 L CA 0.097 54.665 54.840 -0.454 0.000 0.961 272 L CB -0.314 41.386 42.059 -0.599 0.000 1.217 272 L HN 0.237 nan 8.230 nan 0.000 0.478 273 K N -0.255 120.044 120.400 -0.168 0.000 2.438 273 K HA 0.243 4.564 4.320 0.001 0.000 0.205 273 K C 0.061 176.615 176.600 -0.077 0.000 1.033 273 K CA -0.098 56.122 56.287 -0.113 0.000 1.089 273 K CB 1.057 33.501 32.500 -0.094 0.000 0.857 273 K HN 0.119 nan 8.250 nan 0.000 0.522 274 E N 1.155 121.313 120.200 -0.070 0.000 2.222 274 E HA 0.400 4.751 4.350 0.001 0.000 0.267 274 E C -0.988 175.574 176.600 -0.064 0.000 0.884 274 E CA -0.607 55.766 56.400 -0.046 0.000 0.764 274 E CB 1.694 31.387 29.700 -0.013 0.000 1.169 274 E HN 0.217 nan 8.360 nan 0.000 0.413 275 A N 6.464 129.247 122.820 -0.062 0.000 3.046 275 A HA 0.167 4.487 4.320 0.001 0.000 0.259 275 A C 0.584 178.126 177.584 -0.071 0.000 1.843 275 A CA -0.151 51.837 52.037 -0.080 0.000 1.451 275 A CB -1.483 17.482 19.000 -0.059 0.000 1.025 275 A HN 0.551 nan 8.150 nan 0.000 0.625 276 I N -2.570 117.955 120.570 -0.076 0.000 2.886 276 I HA 0.492 4.663 4.170 0.001 0.000 0.299 276 I C -2.642 173.432 176.117 -0.071 0.000 1.044 276 I CA -2.745 58.528 61.300 -0.046 0.000 1.310 276 I CB 0.464 38.460 38.000 -0.007 0.000 1.441 276 I HN 0.029 nan 8.210 nan 0.000 0.578 277 P HA 0.016 nan 4.420 nan 0.000 0.269 277 P C -0.284 177.066 177.300 0.083 0.000 1.209 277 P CA 0.163 63.287 63.100 0.041 0.000 0.776 277 P CB 0.371 32.115 31.700 0.074 0.000 0.876 278 W N 2.478 123.828 121.300 0.084 0.000 2.321 278 W HA -0.227 4.434 4.660 0.001 0.000 0.306 278 W C 2.120 178.729 176.519 0.150 0.000 1.217 278 W CA 1.215 58.630 57.345 0.116 0.000 1.257 278 W CB -0.365 29.148 29.460 0.090 0.000 1.145 278 W HN 0.421 nan 8.180 nan 0.000 0.509 279 K N 0.056 120.692 120.400 0.393 0.000 2.052 279 K HA -0.284 4.036 4.320 0.001 0.000 0.215 279 K C 1.647 178.384 176.600 0.228 0.000 1.053 279 K CA 2.262 58.726 56.287 0.294 0.000 0.934 279 K CB -0.519 32.093 32.500 0.186 0.000 0.717 279 K HN 0.322 nan 8.250 nan 0.000 0.450 280 E N 0.232 120.523 120.200 0.152 0.000 2.072 280 E HA -0.162 4.188 4.350 0.001 0.000 0.191 280 E C 2.158 178.798 176.600 0.067 0.000 0.985 280 E CA 0.900 57.341 56.400 0.068 0.000 0.801 280 E CB -0.146 29.571 29.700 0.028 0.000 0.750 280 E HN 0.355 nan 8.360 nan 0.000 0.452 281 A N 1.280 124.186 122.820 0.145 0.000 1.865 281 A HA -0.210 4.111 4.320 0.001 0.000 0.217 281 A C 2.446 180.203 177.584 0.288 0.000 1.191 281 A CA 2.145 54.306 52.037 0.208 0.000 0.623 281 A CB -1.106 17.910 19.000 0.027 0.000 0.826 281 A HN 0.187 nan 8.150 nan 0.000 0.444 282 T N -0.417 114.419 114.554 0.469 0.000 2.720 282 T HA -0.208 4.143 4.350 0.001 0.000 0.268 282 T C 2.070 176.909 174.700 0.232 0.000 1.037 282 T CA 1.586 63.977 62.100 0.486 0.000 1.144 282 T CB -0.286 68.974 68.868 0.654 0.000 0.864 282 T HN 0.619 nan 8.240 nan 0.000 0.444 283 Q N 0.609 120.500 119.800 0.152 0.000 2.030 283 Q HA -0.200 4.141 4.340 0.001 0.000 0.204 283 Q C 2.155 178.119 176.000 -0.061 0.000 0.986 283 Q CA 1.348 57.174 55.803 0.039 0.000 0.843 283 Q CB 0.014 28.753 28.738 0.001 0.000 0.904 283 Q HN 0.280 nan 8.270 nan 0.000 0.420 284 K N 0.276 120.561 120.400 -0.193 0.000 2.097 284 K HA -0.085 4.235 4.320 0.001 0.000 0.205 284 K C 2.117 178.606 176.600 -0.184 0.000 1.050 284 K CA 0.983 57.023 56.287 -0.411 0.000 0.938 284 K CB -0.277 31.463 32.500 -1.265 0.000 0.718 284 K HN 0.374 nan 8.250 nan 0.000 0.442 285 I N 0.616 121.157 120.570 -0.047 0.000 2.202 285 I HA -0.209 3.961 4.170 0.001 0.000 0.242 285 I C 2.166 178.233 176.117 -0.083 0.000 1.091 285 I CA 0.910 62.176 61.300 -0.057 0.000 1.368 285 I CB -0.207 37.592 38.000 -0.334 0.000 1.058 285 I HN -0.181 nan 8.210 nan 0.000 0.410 286 V N 0.021 119.916 119.914 -0.032 0.000 3.129 286 V HA -0.078 4.042 4.120 0.001 0.000 0.259 286 V C 0.831 176.937 176.094 0.020 0.000 1.116 286 V CA 0.678 63.002 62.300 0.038 0.000 1.127 286 V CB -0.807 31.101 31.823 0.142 0.000 0.742 286 V HN 0.471 nan 8.190 nan 0.000 0.474 287 K N -0.637 119.756 120.400 -0.012 0.000 3.203 287 K HA -0.151 4.169 4.320 0.001 0.000 0.270 287 K C 0.197 176.787 176.600 -0.016 0.000 1.132 287 K CA 0.327 56.597 56.287 -0.027 0.000 0.794 287 K CB -1.663 30.827 32.500 -0.016 0.000 1.270 287 K HN 0.534 nan 8.250 nan 0.000 0.491 288 A N 0.668 123.481 122.820 -0.011 0.000 2.286 288 A HA 0.461 4.781 4.320 0.001 0.000 0.286 288 A C 1.254 178.823 177.584 -0.025 0.000 1.097 288 A CA 0.170 52.202 52.037 -0.010 0.000 0.821 288 A CB 0.623 19.624 19.000 0.000 0.000 1.076 288 A HN 0.485 nan 8.150 nan 0.000 0.490 289 S N -0.312 115.373 115.700 -0.024 0.000 2.603 289 S HA 0.293 4.764 4.470 0.001 0.000 0.220 289 S C 0.543 175.127 174.600 -0.028 0.000 0.967 289 S CA 0.557 58.741 58.200 -0.028 0.000 0.920 289 S CB -0.391 62.795 63.200 -0.023 0.000 0.773 289 S HN 1.362 nan 8.310 nan 0.000 0.529 290 S N -0.972 114.712 115.700 -0.026 0.000 2.565 290 S HA 0.659 5.129 4.470 0.001 0.000 0.269 290 S C -0.066 174.526 174.600 -0.014 0.000 1.153 290 S CA -0.128 58.059 58.200 -0.022 0.000 0.835 290 S CB 0.964 64.150 63.200 -0.024 0.000 1.122 290 S HN 0.432 nan 8.310 nan 0.000 0.462 291 A N 1.733 124.552 122.820 -0.002 0.000 2.278 291 A HA 0.424 4.745 4.320 0.001 0.000 0.212 291 A C 1.023 178.615 177.584 0.013 0.000 1.213 291 A CA 0.439 52.491 52.037 0.025 0.000 0.840 291 A CB -0.622 18.402 19.000 0.039 0.000 0.866 291 A HN 0.955 nan 8.150 nan 0.000 0.489 292 S N -0.168 115.521 115.700 -0.018 0.000 2.549 292 S HA 0.056 4.526 4.470 0.001 0.000 0.283 292 S C 1.112 175.650 174.600 -0.103 0.000 1.320 292 S CA 0.231 58.406 58.200 -0.042 0.000 1.058 292 S CB 0.792 63.966 63.200 -0.043 0.000 0.882 292 S HN 0.591 nan 8.310 nan 0.000 0.498 293 E N 2.845 122.965 120.200 -0.133 0.000 2.118 293 E HA -0.262 4.088 4.350 0.001 0.000 0.195 293 E C 1.925 178.348 176.600 -0.295 0.000 0.992 293 E CA 1.627 57.847 56.400 -0.301 0.000 0.804 293 E CB -0.210 29.357 29.700 -0.222 0.000 0.741 293 E HN 0.888 nan 8.360 nan 0.000 0.458 294 Q N 0.116 119.815 119.800 -0.168 0.000 2.084 294 Q HA -0.206 4.135 4.340 0.001 0.000 0.202 294 Q C 1.431 177.357 176.000 -0.124 0.000 0.978 294 Q CA 1.990 57.713 55.803 -0.133 0.000 0.844 294 Q CB 0.053 28.740 28.738 -0.084 0.000 0.898 294 Q HN 0.303 nan 8.270 nan 0.000 0.426 295 D N 0.400 120.737 120.400 -0.104 0.000 2.123 295 D HA -0.102 4.538 4.640 0.001 0.000 0.200 295 D C 1.983 178.232 176.300 -0.084 0.000 0.976 295 D CA 0.987 54.941 54.000 -0.077 0.000 0.831 295 D CB -0.169 40.599 40.800 -0.053 0.000 0.974 295 D HN 0.359 nan 8.370 nan 0.000 0.469 296 I N 0.646 121.141 120.570 -0.124 0.000 2.163 296 I HA -0.235 3.935 4.170 0.001 0.000 0.243 296 I C 2.421 178.464 176.117 -0.122 0.000 1.085 296 I CA 0.718 61.953 61.300 -0.109 0.000 1.347 296 I CB -0.179 37.720 38.000 -0.168 0.000 1.044 296 I HN -0.113 nan 8.210 nan 0.000 0.408 297 V N -0.068 119.700 119.914 -0.242 0.000 2.407 297 V HA -0.306 3.814 4.120 0.001 0.000 0.248 297 V C 2.607 178.656 176.094 -0.074 0.000 1.055 297 V CA 2.181 64.379 62.300 -0.170 0.000 1.049 297 V CB -0.550 31.137 31.823 -0.227 0.000 0.662 297 V HN 0.462 nan 8.190 nan 0.000 0.455 298 S N -0.422 115.233 115.700 -0.076 0.000 2.359 298 S HA -0.238 4.233 4.470 0.001 0.000 0.224 298 S C 2.108 176.703 174.600 -0.009 0.000 1.035 298 S CA 2.461 60.635 58.200 -0.044 0.000 1.018 298 S CB -0.396 62.777 63.200 -0.045 0.000 0.876 298 S HN 0.699 nan 8.310 nan 0.000 0.448 299 T N 2.454 117.006 114.554 -0.002 0.000 2.746 299 T HA 0.022 4.373 4.350 0.001 0.000 0.267 299 T C 1.753 176.488 174.700 0.058 0.000 1.039 299 T CA 1.514 63.628 62.100 0.024 0.000 1.142 299 T CB -0.389 68.493 68.868 0.023 0.000 0.866 299 T HN 0.392 nan 8.240 nan 0.000 0.444 300 I N 0.889 121.507 120.570 0.080 0.000 2.163 300 I HA -0.171 3.999 4.170 0.001 0.000 0.243 300 I C 2.473 178.698 176.117 0.180 0.000 1.085 300 I CA 1.077 62.461 61.300 0.141 0.000 1.347 300 I CB -0.482 37.629 38.000 0.185 0.000 1.044 300 I HN 0.090 nan 8.210 nan 0.000 0.408 301 V N 0.859 120.860 119.914 0.144 0.000 2.407 301 V HA -0.267 3.854 4.120 0.001 0.000 0.248 301 V C 2.594 178.785 176.094 0.163 0.000 1.055 301 V CA 2.189 64.594 62.300 0.175 0.000 1.049 301 V CB -0.823 30.989 31.823 -0.018 0.000 0.662 301 V HN 0.621 nan 8.190 nan 0.000 0.455 302 S N -0.119 115.635 115.700 0.090 0.000 2.453 302 S HA -0.128 4.343 4.470 0.001 0.000 0.231 302 S C 1.439 176.081 174.600 0.070 0.000 1.005 302 S CA 1.651 59.891 58.200 0.066 0.000 0.949 302 S CB -0.601 62.621 63.200 0.036 0.000 0.774 302 S HN 0.763 nan 8.310 nan 0.000 0.510 303 N N 0.563 119.312 118.700 0.083 0.000 2.205 303 N HA 0.453 5.194 4.740 0.001 0.000 0.201 303 N C 0.087 175.623 175.510 0.043 0.000 1.128 303 N CA 0.205 53.290 53.050 0.058 0.000 0.867 303 N CB 0.794 39.313 38.487 0.053 0.000 0.996 303 N HN 0.473 nan 8.380 nan 0.000 0.503 304 A N 0.594 123.459 122.820 0.074 0.000 2.313 304 A HA 0.656 4.977 4.320 0.001 0.000 0.323 304 A C -0.070 177.437 177.584 -0.129 0.000 1.133 304 A CA -0.487 51.506 52.037 -0.073 0.000 0.847 304 A CB 0.817 19.723 19.000 -0.156 0.000 1.308 304 A HN 0.091 nan 8.150 nan 0.000 0.475 305 T N -1.485 112.827 114.554 -0.403 0.000 2.856 305 T HA 0.769 5.119 4.350 0.001 0.000 0.283 305 T C -0.974 173.345 174.700 -0.634 0.000 1.008 305 T CA -0.338 61.592 62.100 -0.283 0.000 0.997 305 T CB 0.590 69.367 68.868 -0.152 0.000 0.992 305 T HN 0.361 nan 8.240 nan 0.000 0.454 306 F N 0.396 120.338 119.950 -0.012 0.000 2.569 306 F HA 0.445 4.972 4.527 0.001 0.000 0.312 306 F C 1.242 177.040 175.800 -0.003 0.000 1.109 306 F CA -1.174 56.818 58.000 -0.014 0.000 0.919 306 F CB 2.134 41.120 39.000 -0.022 0.000 1.211 306 F HN 0.661 nan 8.300 nan 0.000 0.446 307 E N 0.826 121.116 120.200 0.151 0.000 2.265 307 E HA -0.023 4.328 4.350 0.001 0.000 0.196 307 E C 0.161 176.820 176.600 0.097 0.000 0.996 307 E CA 1.059 57.518 56.400 0.098 0.000 0.832 307 E CB 0.180 29.925 29.700 0.075 0.000 0.756 307 E HN 0.568 nan 8.360 nan 0.000 0.491 308 S N -2.245 113.527 115.700 0.120 0.000 2.627 308 S HA 0.064 4.534 4.470 0.001 0.000 0.268 308 S C 0.746 175.371 174.600 0.042 0.000 1.130 308 S CA -0.274 57.967 58.200 0.069 0.000 0.819 308 S CB 0.971 64.199 63.200 0.047 0.000 1.100 308 S HN 0.028 nan 8.310 nan 0.000 0.465 309 T N -0.944 113.607 114.554 -0.005 0.000 2.881 309 T HA -0.042 4.309 4.350 0.001 0.000 0.270 309 T C 1.214 175.881 174.700 -0.055 0.000 1.068 309 T CA 1.470 63.534 62.100 -0.060 0.000 1.131 309 T CB -0.591 68.244 68.868 -0.054 0.000 0.871 309 T HN 0.602 nan 8.240 nan 0.000 0.479 310 E N 1.371 121.562 120.200 -0.014 0.000 2.072 310 E HA -0.081 4.269 4.350 0.001 0.000 0.191 310 E C 2.361 178.967 176.600 0.010 0.000 0.985 310 E CA 0.866 57.263 56.400 -0.005 0.000 0.801 310 E CB -0.326 29.380 29.700 0.009 0.000 0.750 310 E HN 0.530 nan 8.360 nan 0.000 0.452 311 E N 1.134 121.362 120.200 0.047 0.000 2.051 311 E HA -0.200 4.150 4.350 0.001 0.000 0.192 311 E C 2.094 178.766 176.600 0.119 0.000 0.991 311 E CA 0.878 57.341 56.400 0.105 0.000 0.799 311 E CB -0.177 29.624 29.700 0.167 0.000 0.748 311 E HN 0.366 nan 8.360 nan 0.000 0.449 312 Q N 0.735 120.539 119.800 0.006 0.000 2.096 312 Q HA -0.192 4.148 4.340 0.001 0.000 0.204 312 Q C 2.223 178.081 176.000 -0.236 0.000 0.982 312 Q CA 1.756 57.327 55.803 -0.387 0.000 0.850 312 Q CB -0.016 28.233 28.738 -0.816 0.000 0.901 312 Q HN 0.058 nan 8.270 nan 0.000 0.422 313 K N 0.253 120.570 120.400 -0.139 0.000 2.057 313 K HA -0.200 4.120 4.320 0.001 0.000 0.206 313 K C 2.268 178.846 176.600 -0.036 0.000 1.050 313 K CA 1.205 57.441 56.287 -0.085 0.000 0.935 313 K CB -0.154 32.312 32.500 -0.058 0.000 0.715 313 K HN 0.090 nan 8.250 nan 0.000 0.439 314 R N 0.829 121.322 120.500 -0.011 0.000 2.070 314 R HA -0.115 4.225 4.340 0.001 0.000 0.233 314 R C 2.277 178.580 176.300 0.004 0.000 1.137 314 R CA 1.841 57.949 56.100 0.015 0.000 0.945 314 R CB -0.349 29.974 30.300 0.040 0.000 0.845 314 R HN 0.240 nan 8.270 nan 0.000 0.430 315 I N 0.598 121.154 120.570 -0.024 0.000 2.226 315 I HA -0.251 3.920 4.170 0.001 0.000 0.245 315 I C 2.365 178.351 176.117 -0.218 0.000 1.100 315 I CA 0.985 62.155 61.300 -0.217 0.000 1.374 315 I CB -0.214 37.694 38.000 -0.154 0.000 1.057 315 I HN 0.066 nan 8.210 nan 0.000 0.413 316 V N 1.205 121.086 119.914 -0.056 0.000 2.332 316 V HA -0.308 3.813 4.120 0.001 0.000 0.248 316 V C 2.733 178.874 176.094 0.077 0.000 1.055 316 V CA 2.066 64.387 62.300 0.035 0.000 1.038 316 V CB -1.007 30.831 31.823 0.026 0.000 0.651 316 V HN 0.512 nan 8.190 nan 0.000 0.450 317 A N 0.334 123.184 122.820 0.050 0.000 1.972 317 A HA -0.048 4.273 4.320 0.001 0.000 0.219 317 A C 2.374 180.030 177.584 0.119 0.000 1.169 317 A CA 1.773 53.862 52.037 0.086 0.000 0.635 317 A CB -0.996 18.038 19.000 0.056 0.000 0.810 317 A HN 0.536 nan 8.150 nan 0.000 0.446 318 G N -0.197 108.667 108.800 0.108 0.000 2.394 318 G HA2 -0.102 3.859 3.960 0.001 0.000 0.215 318 G HA3 -0.102 3.859 3.960 0.001 0.000 0.215 318 G C 1.530 176.614 174.900 0.307 0.000 1.165 318 G CA 0.902 46.186 45.100 0.307 0.000 0.784 318 G HN 0.424 nan 8.290 nan 0.000 0.535 319 L N 0.090 121.302 121.223 -0.018 0.000 2.046 319 L HA -0.047 4.294 4.340 0.001 0.000 0.208 319 L C 2.801 179.379 176.870 -0.487 0.000 1.077 319 L CA 1.521 56.194 54.840 -0.278 0.000 0.747 319 L CB -0.306 41.493 42.059 -0.433 0.000 0.896 319 L HN 0.213 nan 8.230 nan 0.000 0.432 320 K N -0.443 119.782 120.400 -0.293 0.000 2.097 320 K HA -0.259 4.062 4.320 0.001 0.000 0.206 320 K C 2.106 178.658 176.600 -0.079 0.000 1.049 320 K CA 1.566 57.739 56.287 -0.190 0.000 0.933 320 K CB -0.293 32.304 32.500 0.162 0.000 0.717 320 K HN 0.293 nan 8.250 nan 0.000 0.442 321 W N 1.512 122.736 121.300 -0.126 0.000 2.338 321 W HA -0.179 4.482 4.660 0.001 0.000 0.304 321 W C 1.240 177.676 176.519 -0.139 0.000 1.212 321 W CA 1.322 58.616 57.345 -0.085 0.000 1.264 321 W CB -0.208 29.232 29.460 -0.034 0.000 1.142 321 W HN 0.008 nan 8.180 nan 0.000 0.512 322 L N 0.703 121.784 121.223 -0.237 0.000 2.265 322 L HA 0.009 4.350 4.340 0.001 0.000 0.215 322 L C 2.109 178.617 176.870 -0.602 0.000 1.117 322 L CA 1.303 55.831 54.840 -0.520 0.000 0.782 322 L CB -1.147 40.686 42.059 -0.377 0.000 0.914 322 L HN 0.386 nan 8.230 nan 0.000 0.441 323 G N 0.462 108.949 108.800 -0.522 0.000 2.141 323 G HA2 -0.287 3.673 3.960 0.001 0.000 0.231 323 G HA3 -0.287 3.673 3.960 0.001 0.000 0.231 323 G C 0.790 175.338 174.900 -0.587 0.000 0.984 323 G CA 0.322 45.161 45.100 -0.436 0.000 0.660 323 G HN 0.533 nan 8.290 nan 0.000 0.525 324 I N -2.923 117.114 120.570 -0.887 0.000 3.334 324 I HA 0.335 4.505 4.170 0.001 0.000 0.282 324 I C 1.701 177.767 176.117 -0.084 0.000 1.313 324 I CA 0.660 61.451 61.300 -0.848 0.000 1.396 324 I CB -0.354 37.056 38.000 -0.984 0.000 1.054 324 I HN 0.195 nan 8.210 nan 0.000 0.495 325 F N 1.211 121.139 119.950 -0.036 0.000 2.678 325 F HA 0.235 4.763 4.527 0.001 0.000 0.305 325 F C 1.706 177.551 175.800 0.076 0.000 1.090 325 F CA -0.663 57.367 58.000 0.050 0.000 1.272 325 F CB 0.333 39.343 39.000 0.017 0.000 1.060 325 F HN 0.148 nan 8.300 nan 0.000 0.576 326 S N -0.571 115.264 115.700 0.226 0.000 2.671 326 S HA 0.138 4.609 4.470 0.001 0.000 0.272 326 S C 0.747 175.471 174.600 0.207 0.000 1.174 326 S CA -0.626 57.681 58.200 0.179 0.000 1.004 326 S CB 0.948 64.211 63.200 0.106 0.000 1.077 326 S HN 0.069 nan 8.310 nan 0.000 0.553 327 D N -0.244 120.246 120.400 0.150 0.000 2.333 327 D HA 0.056 4.697 4.640 0.001 0.000 0.208 327 D C 0.433 176.814 176.300 0.135 0.000 0.984 327 D CA 0.347 54.425 54.000 0.129 0.000 0.873 327 D CB -0.100 40.751 40.800 0.085 0.000 0.935 327 D HN 0.546 nan 8.370 nan 0.000 0.521 328 K N 2.118 122.613 120.400 0.159 0.000 2.530 328 K HA -0.065 4.255 4.320 0.001 0.000 0.280 328 K C 0.015 176.711 176.600 0.160 0.000 1.004 328 K CA 0.336 56.717 56.287 0.158 0.000 1.071 328 K CB 0.527 33.136 32.500 0.183 0.000 0.876 328 K HN -0.162 nan 8.250 nan 0.000 0.487 329 K N 4.789 125.224 120.400 0.058 0.000 2.326 329 K HA 0.109 4.429 4.320 0.001 0.000 0.275 329 K C 0.587 177.097 176.600 -0.150 0.000 1.018 329 K CA -0.344 55.915 56.287 -0.045 0.000 0.962 329 K CB 0.426 32.904 32.500 -0.037 0.000 0.953 329 K HN 0.541 nan 8.250 nan 0.000 0.475 330 I N -1.471 118.859 120.570 -0.399 0.000 2.945 330 I HA 0.121 4.291 4.170 0.001 0.000 0.292 330 I C -0.142 175.818 176.117 -0.260 0.000 1.093 330 I CA -0.315 60.627 61.300 -0.597 0.000 1.336 330 I CB 0.941 38.377 38.000 -0.940 0.000 1.435 330 I HN 0.296 nan 8.210 nan 0.000 0.593 331 T N 4.880 119.327 114.554 -0.177 0.000 2.910 331 T HA 0.335 4.686 4.350 0.001 0.000 0.323 331 T C -2.401 172.230 174.700 -0.115 0.000 1.091 331 T CA -0.962 61.085 62.100 -0.089 0.000 0.960 331 T CB 0.218 69.075 68.868 -0.019 0.000 1.024 331 T HN 0.489 nan 8.240 nan 0.000 0.509 332 P HA 0.109 nan 4.420 nan 0.000 0.258 332 P C 0.276 177.518 177.300 -0.098 0.000 1.187 332 P CA 0.141 63.164 63.100 -0.129 0.000 0.767 332 P CB 0.362 31.997 31.700 -0.108 0.000 0.770 333 R N 2.804 123.241 120.500 -0.104 0.000 2.616 333 R HA 0.263 4.604 4.340 0.001 0.000 0.427 333 R C 1.386 177.629 176.300 -0.095 0.000 1.030 333 R CA 0.302 56.356 56.100 -0.077 0.000 1.133 333 R CB 0.367 30.639 30.300 -0.046 0.000 1.444 333 R HN 0.741 nan 8.270 nan 0.000 0.578 334 G N 1.831 110.549 108.800 -0.137 0.000 2.779 334 G HA2 -0.427 3.533 3.960 0.001 0.000 0.230 334 G HA3 -0.427 3.533 3.960 0.001 0.000 0.230 334 G C 0.082 174.862 174.900 -0.201 0.000 1.243 334 G CA 0.861 45.863 45.100 -0.163 0.000 0.769 334 G HN 0.549 nan 8.290 nan 0.000 0.516 335 N N -0.381 118.232 118.700 -0.145 0.000 2.381 335 N HA 0.785 5.526 4.740 0.001 0.000 0.294 335 N C 1.051 176.511 175.510 -0.083 0.000 1.216 335 N CA 0.554 53.525 53.050 -0.132 0.000 0.803 335 N CB 1.239 39.678 38.487 -0.080 0.000 1.372 335 N HN 0.780 nan 8.380 nan 0.000 0.500 336 A N 0.545 123.328 122.820 -0.062 0.000 1.883 336 A HA -0.140 4.180 4.320 0.001 0.000 0.217 336 A C 1.864 179.535 177.584 0.145 0.000 1.186 336 A CA 1.354 53.402 52.037 0.020 0.000 0.624 336 A CB -1.197 17.769 19.000 -0.056 0.000 0.822 336 A HN 0.736 nan 8.150 nan 0.000 0.444 337 L N -0.463 120.819 121.223 0.099 0.000 1.989 337 L HA -0.243 4.098 4.340 0.001 0.000 0.211 337 L C 1.957 178.891 176.870 0.105 0.000 1.071 337 L CA 2.416 57.326 54.840 0.117 0.000 0.749 337 L CB -0.463 41.633 42.059 0.062 0.000 0.890 337 L HN 0.368 nan 8.230 nan 0.000 0.431 338 D N -1.097 119.334 120.400 0.052 0.000 2.178 338 D HA -0.143 4.498 4.640 0.001 0.000 0.202 338 D C 2.084 178.422 176.300 0.064 0.000 0.974 338 D CA 1.734 55.754 54.000 0.033 0.000 0.841 338 D CB -0.039 40.756 40.800 -0.009 0.000 0.953 338 D HN 0.420 nan 8.370 nan 0.000 0.478 339 T N 1.349 115.951 114.554 0.081 0.000 2.821 339 T HA -0.107 4.243 4.350 0.001 0.000 0.267 339 T C 1.908 176.791 174.700 0.305 0.000 1.046 339 T CA 0.368 62.526 62.100 0.096 0.000 1.139 339 T CB -0.132 68.733 68.868 -0.004 0.000 0.871 339 T HN 0.041 nan 8.240 nan 0.000 0.454 340 L N 0.805 122.278 121.223 0.416 0.000 2.072 340 L HA 0.068 4.409 4.340 0.001 0.000 0.205 340 L C 2.606 179.629 176.870 0.256 0.000 1.079 340 L CA 1.335 56.458 54.840 0.470 0.000 0.752 340 L CB -1.163 41.146 42.059 0.417 0.000 0.906 340 L HN 0.328 nan 8.230 nan 0.000 0.436 341 C N -0.156 119.248 119.300 0.175 0.000 2.398 341 C HA -0.215 4.246 4.460 0.001 0.000 0.276 341 C C 3.038 178.076 174.990 0.080 0.000 1.222 341 C CA 1.052 60.127 59.018 0.095 0.000 1.746 341 C CB -1.423 26.333 27.740 0.026 0.000 2.039 341 C HN 0.727 nan 8.230 nan 0.000 0.470 342 A N -0.888 121.988 122.820 0.094 0.000 1.917 342 A HA -0.214 4.106 4.320 0.001 0.000 0.219 342 A C 2.267 179.921 177.584 0.117 0.000 1.182 342 A CA 2.790 54.874 52.037 0.078 0.000 0.633 342 A CB -1.218 17.825 19.000 0.072 0.000 0.819 342 A HN 0.654 nan 8.150 nan 0.000 0.448 343 T N 0.101 114.772 114.554 0.194 0.000 2.942 343 T HA 0.061 4.412 4.350 0.001 0.000 0.265 343 T C 1.747 176.489 174.700 0.071 0.000 1.062 343 T CA 1.085 63.281 62.100 0.160 0.000 1.139 343 T CB -0.272 68.742 68.868 0.244 0.000 0.883 343 T HN 0.383 nan 8.240 nan 0.000 0.468 344 L N 0.729 122.024 121.223 0.120 0.000 2.056 344 L HA -0.061 4.279 4.340 0.001 0.000 0.207 344 L C 2.600 179.686 176.870 0.360 0.000 1.078 344 L CA 1.402 56.369 54.840 0.212 0.000 0.749 344 L CB -0.600 41.658 42.059 0.333 0.000 0.901 344 L HN 0.290 nan 8.230 nan 0.000 0.433 345 E N 0.011 120.348 120.200 0.229 0.000 2.160 345 E HA -0.261 4.090 4.350 0.001 0.000 0.195 345 E C 2.066 178.769 176.600 0.171 0.000 0.991 345 E CA 1.112 57.606 56.400 0.158 0.000 0.810 345 E CB 0.020 29.705 29.700 -0.024 0.000 0.742 345 E HN 0.451 nan 8.360 nan 0.000 0.466 346 E N 0.527 120.792 120.200 0.108 0.000 2.072 346 E HA -0.118 4.233 4.350 0.001 0.000 0.190 346 E C 1.424 178.043 176.600 0.032 0.000 0.982 346 E CA 0.872 57.307 56.400 0.058 0.000 0.803 346 E CB 0.257 29.973 29.700 0.026 0.000 0.755 346 E HN 0.045 nan 8.360 nan 0.000 0.453 347 K N -0.800 119.597 120.400 -0.006 0.000 2.353 347 K HA 0.190 4.511 4.320 0.001 0.000 0.195 347 K C 0.592 177.258 176.600 0.110 0.000 1.031 347 K CA 0.073 56.312 56.287 -0.080 0.000 1.079 347 K CB 0.587 32.789 32.500 -0.497 0.000 0.857 347 K HN 0.097 nan 8.250 nan 0.000 0.535 348 M N 1.055 120.749 119.600 0.157 0.000 2.876 348 M HA 0.177 4.657 4.480 0.001 0.000 0.367 348 M C -0.513 175.800 176.300 0.022 0.000 1.242 348 M CA -0.300 55.037 55.300 0.062 0.000 0.889 348 M CB 1.032 33.564 32.600 -0.113 0.000 1.353 348 M HN -0.153 nan 8.290 nan 0.000 0.511 349 Q N 0.223 120.091 119.800 0.114 0.000 2.230 349 Q HA 0.476 4.817 4.340 0.001 0.000 0.248 349 Q C -1.003 175.034 176.000 0.062 0.000 0.915 349 Q CA -0.079 55.829 55.803 0.174 0.000 0.900 349 Q CB 0.983 29.856 28.738 0.224 0.000 1.229 349 Q HN 0.257 nan 8.270 nan 0.000 0.439 350 F N 1.763 121.792 119.950 0.131 0.000 2.484 350 F HA 0.151 4.678 4.527 0.001 0.000 0.360 350 F C 0.865 176.725 175.800 0.099 0.000 1.101 350 F CA 0.379 58.434 58.000 0.091 0.000 1.251 350 F CB 0.688 39.739 39.000 0.086 0.000 1.132 350 F HN 0.456 nan 8.300 nan 0.000 0.570 351 E N 0.662 121.012 120.200 0.250 0.000 2.254 351 E HA 0.207 4.557 4.350 0.001 0.000 0.258 351 E C -0.793 175.903 176.600 0.159 0.000 1.033 351 E CA -1.251 55.254 56.400 0.174 0.000 0.893 351 E CB 0.727 30.500 29.700 0.122 0.000 1.204 351 E HN 0.388 nan 8.360 nan 0.000 0.425 352 E N 0.042 120.311 120.200 0.116 0.000 2.900 352 E HA -0.081 4.269 4.350 0.001 0.000 0.259 352 E C 0.727 177.379 176.600 0.086 0.000 0.918 352 E CA 1.761 58.215 56.400 0.090 0.000 0.960 352 E CB -0.186 29.555 29.700 0.068 0.000 0.908 352 E HN 0.701 nan 8.360 nan 0.000 0.511 353 G N 3.503 112.348 108.800 0.075 0.000 2.234 353 G HA2 -0.329 3.632 3.960 0.001 0.000 0.260 353 G HA3 -0.329 3.632 3.960 0.001 0.000 0.260 353 G C 0.104 175.053 174.900 0.082 0.000 0.987 353 G CA 0.477 45.615 45.100 0.063 0.000 0.625 353 G HN 0.565 nan 8.290 nan 0.000 0.532 354 E N 0.317 120.595 120.200 0.129 0.000 2.314 354 E HA 0.612 4.962 4.350 0.001 0.000 0.262 354 E C 0.636 177.317 176.600 0.135 0.000 1.093 354 E CA -0.389 56.123 56.400 0.187 0.000 0.908 354 E CB 0.647 30.536 29.700 0.314 0.000 1.091 354 E HN 0.698 nan 8.360 nan 0.000 0.425 355 R N 0.222 120.806 120.500 0.140 0.000 2.774 355 R HA 0.338 4.679 4.340 0.001 0.000 0.272 355 R C -1.088 175.183 176.300 -0.048 0.000 1.000 355 R CA -0.968 55.119 56.100 -0.022 0.000 0.906 355 R CB 1.055 31.401 30.300 0.077 0.000 1.227 355 R HN 0.486 nan 8.270 nan 0.000 0.468 356 D N 1.399 121.618 120.400 -0.302 0.000 2.539 356 D HA 0.505 5.146 4.640 0.001 0.000 0.276 356 D C -0.660 175.628 176.300 -0.020 0.000 1.206 356 D CA -0.636 53.254 54.000 -0.184 0.000 1.081 356 D CB 1.115 41.671 40.800 -0.408 0.000 1.142 356 D HN 0.368 nan 8.370 nan 0.000 0.595 357 L N -0.847 120.334 121.223 -0.070 0.000 2.526 357 L HA 0.491 4.831 4.340 0.001 0.000 0.263 357 L C -1.900 174.838 176.870 -0.220 0.000 0.943 357 L CA -0.663 54.054 54.840 -0.205 0.000 0.859 357 L CB 2.102 44.020 42.059 -0.236 0.000 1.313 357 L HN 0.278 nan 8.230 nan 0.000 0.406 358 V N 5.497 125.263 119.914 -0.245 0.000 2.409 358 V HA 0.653 4.774 4.120 0.001 0.000 0.291 358 V C -0.366 175.557 176.094 -0.285 0.000 1.020 358 V CA -0.295 61.858 62.300 -0.244 0.000 0.848 358 V CB 1.596 33.302 31.823 -0.194 0.000 0.990 358 V HN 0.883 nan 8.190 nan 0.000 0.430 359 M N 7.183 126.565 119.600 -0.363 0.000 2.134 359 M HA 0.706 5.186 4.480 0.001 0.000 0.310 359 M C -1.775 174.265 176.300 -0.432 0.000 0.966 359 M CA -0.515 54.537 55.300 -0.413 0.000 0.922 359 M CB 1.454 33.675 32.600 -0.632 0.000 1.537 359 M HN 0.546 nan 8.290 nan 0.000 0.424 360 L N 4.635 125.648 121.223 -0.350 0.000 2.406 360 L HA 0.690 5.030 4.340 0.001 0.000 0.272 360 L C -1.736 174.916 176.870 -0.364 0.000 0.980 360 L CA 0.137 54.751 54.840 -0.378 0.000 0.831 360 L CB 1.960 43.819 42.059 -0.332 0.000 1.253 360 L HN 0.849 nan 8.230 nan 0.000 0.406 361 Q N 3.867 123.419 119.800 -0.413 0.000 2.271 361 Q HA 0.410 4.751 4.340 0.001 0.000 0.268 361 Q C -1.658 174.121 176.000 -0.369 0.000 1.021 361 Q CA -0.672 54.941 55.803 -0.316 0.000 0.802 361 Q CB 1.442 30.050 28.738 -0.217 0.000 1.282 361 Q HN 0.737 nan 8.270 nan 0.000 0.431 362 H N 2.557 121.536 119.070 -0.151 0.000 2.467 362 H HA 0.428 4.985 4.556 0.001 0.000 0.331 362 H C -0.805 174.284 175.328 -0.398 0.000 1.120 362 H CA -0.413 55.416 56.048 -0.365 0.000 1.270 362 H CB 1.818 31.445 29.762 -0.224 0.000 1.466 362 H HN 0.425 nan 8.280 nan 0.000 0.504 363 K N 2.815 122.894 120.400 -0.535 0.000 2.471 363 K HA 0.355 4.676 4.320 0.001 0.000 0.252 363 K C -1.695 174.606 176.600 -0.499 0.000 0.938 363 K CA -0.589 55.515 56.287 -0.304 0.000 0.796 363 K CB 1.074 33.511 32.500 -0.105 0.000 1.161 363 K HN 0.270 nan 8.250 nan 0.000 0.425 364 F N 2.275 122.273 119.950 0.080 0.000 2.493 364 F HA 0.322 4.849 4.527 0.001 0.000 0.329 364 F C 0.088 175.942 175.800 0.090 0.000 1.126 364 F CA -0.972 57.095 58.000 0.111 0.000 0.937 364 F CB 1.675 40.748 39.000 0.123 0.000 1.146 364 F HN 0.234 nan 8.300 nan 0.000 0.442 365 E N 4.570 124.917 120.200 0.245 0.000 2.081 365 E HA 0.420 4.770 4.350 0.001 0.000 0.281 365 E C -0.385 176.321 176.600 0.176 0.000 0.986 365 E CA -0.126 56.377 56.400 0.172 0.000 0.796 365 E CB 1.480 31.258 29.700 0.130 0.000 1.085 365 E HN 0.540 nan 8.360 nan 0.000 0.398 366 I N 1.496 122.154 120.570 0.147 0.000 2.460 366 I HA 0.221 4.391 4.170 0.001 0.000 0.298 366 I C 0.514 176.683 176.117 0.086 0.000 0.989 366 I CA -0.676 60.693 61.300 0.115 0.000 1.173 366 I CB 1.654 39.706 38.000 0.087 0.000 1.338 366 I HN 0.284 nan 8.210 nan 0.000 0.456 367 E N 6.277 126.525 120.200 0.080 0.000 2.101 367 E HA 0.247 4.598 4.350 0.001 0.000 0.260 367 E C -0.837 175.797 176.600 0.055 0.000 0.897 367 E CA -0.700 55.738 56.400 0.064 0.000 0.744 367 E CB 0.693 30.431 29.700 0.064 0.000 1.140 367 E HN 0.517 nan 8.360 nan 0.000 0.419 368 N N 3.214 121.941 118.700 0.045 0.000 2.371 368 N HA -0.058 4.683 4.740 0.001 0.000 0.243 368 N C 0.863 176.392 175.510 0.032 0.000 1.287 368 N CA 0.080 53.151 53.050 0.036 0.000 0.911 368 N CB 0.769 39.273 38.487 0.029 0.000 1.142 368 N HN 0.548 nan 8.380 nan 0.000 0.451 369 K N 0.491 120.908 120.400 0.027 0.000 2.160 369 K HA -0.189 4.131 4.320 0.001 0.000 0.206 369 K C 0.233 176.844 176.600 0.019 0.000 1.047 369 K CA 1.633 57.933 56.287 0.022 0.000 0.930 369 K CB -0.020 32.490 32.500 0.017 0.000 0.720 369 K HN 0.573 nan 8.250 nan 0.000 0.450 370 D N -1.359 119.053 120.400 0.018 0.000 2.352 370 D HA 0.082 4.723 4.640 0.001 0.000 0.236 370 D C 0.953 177.265 176.300 0.019 0.000 1.148 370 D CA 0.587 54.597 54.000 0.017 0.000 0.844 370 D CB 0.098 40.907 40.800 0.015 0.000 0.933 370 D HN 0.389 nan 8.370 nan 0.000 0.507 371 G N -0.331 108.482 108.800 0.022 0.000 2.245 371 G HA2 -0.334 3.627 3.960 0.001 0.000 0.264 371 G HA3 -0.334 3.627 3.960 0.001 0.000 0.264 371 G C 0.517 175.433 174.900 0.027 0.000 0.985 371 G CA 0.477 45.592 45.100 0.024 0.000 0.625 371 G HN 0.683 nan 8.290 nan 0.000 0.536 372 S N -0.058 115.658 115.700 0.026 0.000 2.584 372 S HA 0.636 5.107 4.470 0.001 0.000 0.270 372 S C 0.696 175.317 174.600 0.035 0.000 1.346 372 S CA 0.304 58.521 58.200 0.028 0.000 1.018 372 S CB 0.523 63.738 63.200 0.025 0.000 0.899 372 S HN 0.563 nan 8.310 nan 0.000 0.542 373 R N 1.150 121.672 120.500 0.038 0.000 2.807 373 R HA 0.568 4.908 4.340 0.001 0.000 0.276 373 R C -1.110 175.219 176.300 0.049 0.000 0.979 373 R CA -0.752 55.376 56.100 0.046 0.000 0.928 373 R CB 1.892 32.220 30.300 0.047 0.000 1.191 373 R HN 0.886 nan 8.270 nan 0.000 0.471 374 E N 0.062 120.298 120.200 0.060 0.000 2.401 374 E HA 0.334 4.684 4.350 0.001 0.000 0.280 374 E C -1.556 175.097 176.600 0.087 0.000 1.039 374 E CA -0.929 55.510 56.400 0.065 0.000 0.814 374 E CB 1.917 31.650 29.700 0.055 0.000 1.275 374 E HN 0.302 nan 8.360 nan 0.000 0.448 375 T N 1.559 116.168 114.554 0.093 0.000 2.792 375 T HA 0.515 4.865 4.350 0.001 0.000 0.280 375 T C -0.624 174.161 174.700 0.142 0.000 0.990 375 T CA -0.872 61.300 62.100 0.121 0.000 0.960 375 T CB 0.838 69.765 68.868 0.098 0.000 0.939 375 T HN 0.253 nan 8.240 nan 0.000 0.439 376 R N 1.902 122.531 120.500 0.214 0.000 2.740 376 R HA 0.728 5.069 4.340 0.001 0.000 0.282 376 R C -0.330 176.184 176.300 0.357 0.000 0.969 376 R CA -0.781 55.467 56.100 0.247 0.000 0.918 376 R CB 2.058 32.477 30.300 0.199 0.000 1.175 376 R HN 0.802 nan 8.270 nan 0.000 0.464 377 T N -2.339 112.384 114.554 0.281 0.000 2.907 377 T HA 0.470 4.821 4.350 0.001 0.000 0.292 377 T C -0.446 174.429 174.700 0.292 0.000 1.043 377 T CA -0.795 61.460 62.100 0.259 0.000 1.003 377 T CB 2.058 71.017 68.868 0.152 0.000 1.084 377 T HN 0.320 nan 8.240 nan 0.000 0.483 378 S N 0.953 116.844 115.700 0.317 0.000 2.647 378 S HA 0.703 5.174 4.470 0.001 0.000 0.300 378 S C -0.993 173.704 174.600 0.162 0.000 1.129 378 S CA -0.557 57.828 58.200 0.310 0.000 1.029 378 S CB 0.629 64.160 63.200 0.551 0.000 1.007 378 S HN 0.831 nan 8.310 nan 0.000 0.484 379 S N 3.438 119.186 115.700 0.081 0.000 2.548 379 S HA 0.780 5.250 4.470 0.001 0.000 0.286 379 S C -1.628 172.953 174.600 -0.032 0.000 1.098 379 S CA -0.676 57.532 58.200 0.014 0.000 0.930 379 S CB 1.690 64.952 63.200 0.102 0.000 1.070 379 S HN 0.709 nan 8.310 nan 0.000 0.480 380 L N 1.974 123.152 121.223 -0.076 0.000 2.482 380 L HA 0.713 5.053 4.340 0.001 0.000 0.269 380 L C -1.524 175.304 176.870 -0.070 0.000 0.967 380 L CA -0.369 54.420 54.840 -0.085 0.000 0.851 380 L CB 1.194 43.166 42.059 -0.147 0.000 1.242 380 L HN 0.878 nan 8.230 nan 0.000 0.404 381 C N 4.924 124.222 119.300 -0.003 0.000 2.407 381 C HA 0.788 5.249 4.460 0.001 0.000 0.328 381 C C -0.646 174.337 174.990 -0.012 0.000 1.137 381 C CA -0.203 58.816 59.018 0.002 0.000 1.390 381 C CB 0.249 28.101 27.740 0.187 0.000 1.989 381 C HN 0.995 nan 8.230 nan 0.000 0.432 382 E N 3.978 124.117 120.200 -0.101 0.000 2.272 382 E HA 0.554 4.905 4.350 0.001 0.000 0.269 382 E C -1.718 174.808 176.600 -0.124 0.000 0.877 382 E CA -0.446 55.928 56.400 -0.043 0.000 0.755 382 E CB 1.357 31.051 29.700 -0.009 0.000 1.192 382 E HN 0.692 nan 8.360 nan 0.000 0.422 383 Y N 1.064 121.389 120.300 0.042 0.000 2.352 383 Y HA 0.520 5.070 4.550 0.001 0.000 0.326 383 Y C 1.017 176.918 175.900 0.002 0.000 1.166 383 Y CA -0.069 58.051 58.100 0.033 0.000 1.182 383 Y CB 1.882 40.374 38.460 0.053 0.000 1.216 383 Y HN 0.620 nan 8.280 nan 0.000 0.474 384 G N 0.574 109.444 108.800 0.118 0.000 2.562 384 G HA2 0.501 4.462 3.960 0.001 0.000 0.275 384 G HA3 0.501 4.462 3.960 0.001 0.000 0.275 384 G C -0.726 174.203 174.900 0.048 0.000 1.196 384 G CA -0.591 44.533 45.100 0.040 0.000 0.908 384 G HN 0.837 nan 8.290 nan 0.000 0.524 385 A N 0.849 123.685 122.820 0.027 0.000 2.425 385 A HA 0.608 4.929 4.320 0.001 0.000 0.249 385 A C -2.060 175.525 177.584 0.001 0.000 1.084 385 A CA -0.983 51.061 52.037 0.013 0.000 0.781 385 A CB 0.094 19.090 19.000 -0.005 0.000 1.019 385 A HN 0.472 nan 8.150 nan 0.000 0.490 386 P HA 0.048 nan 4.420 nan 0.000 0.266 386 P C -0.231 177.082 177.300 0.022 0.000 1.195 386 P CA -0.111 62.998 63.100 0.016 0.000 0.768 386 P CB 0.251 31.962 31.700 0.019 0.000 0.838 387 I N 2.478 123.072 120.570 0.040 0.000 2.668 387 I HA 0.060 4.230 4.170 0.001 0.000 0.285 387 I C 1.784 177.934 176.117 0.055 0.000 1.168 387 I CA 1.434 62.771 61.300 0.061 0.000 1.424 387 I CB -0.920 37.146 38.000 0.110 0.000 1.377 387 I HN 0.825 nan 8.210 nan 0.000 0.560 388 G N 4.685 113.514 108.800 0.048 0.000 2.238 388 G HA2 -0.292 3.668 3.960 0.001 0.000 0.217 388 G HA3 -0.292 3.668 3.960 0.001 0.000 0.217 388 G C 0.967 175.881 174.900 0.024 0.000 0.996 388 G CA 0.447 45.570 45.100 0.038 0.000 0.632 388 G HN 0.639 nan 8.290 nan 0.000 0.503 389 S N 0.221 115.931 115.700 0.017 0.000 2.461 389 S HA 0.385 4.855 4.470 0.001 0.000 0.228 389 S C 2.397 176.992 174.600 -0.008 0.000 1.005 389 S CA 1.711 59.912 58.200 0.002 0.000 0.942 389 S CB 0.099 63.295 63.200 -0.005 0.000 0.776 389 S HN 2.438 nan 8.310 nan 0.000 0.514 390 G N 0.462 109.264 108.800 0.003 0.000 2.176 390 G HA2 -0.110 3.851 3.960 0.001 0.000 0.253 390 G HA3 -0.110 3.851 3.960 0.001 0.000 0.253 390 G C 0.421 175.299 174.900 -0.038 0.000 0.979 390 G CA -0.021 45.077 45.100 -0.002 0.000 0.641 390 G HN 1.078 nan 8.290 nan 0.000 0.530 391 G N -0.948 107.820 108.800 -0.055 0.000 2.580 391 G HA2 0.567 4.528 3.960 0.001 0.000 0.278 391 G HA3 0.567 4.528 3.960 0.001 0.000 0.278 391 G C -0.107 174.787 174.900 -0.011 0.000 1.212 391 G CA -0.690 44.329 45.100 -0.135 0.000 0.939 391 G HN 0.230 nan 8.290 nan 0.000 0.513 392 Y N -0.037 120.267 120.300 0.008 0.000 2.301 392 Y HA 0.374 4.924 4.550 0.001 0.000 0.328 392 Y C 1.370 177.259 175.900 -0.019 0.000 1.242 392 Y CA -1.323 56.778 58.100 0.001 0.000 1.323 392 Y CB 0.797 39.256 38.460 -0.002 0.000 1.266 392 Y HN 0.562 nan 8.280 nan 0.000 0.527 393 S N 0.353 116.138 115.700 0.142 0.000 2.614 393 S HA 0.477 4.947 4.470 0.001 0.000 0.265 393 S C 1.164 175.776 174.600 0.020 0.000 1.303 393 S CA -0.353 57.846 58.200 0.000 0.000 1.000 393 S CB 1.182 64.332 63.200 -0.082 0.000 0.935 393 S HN 0.822 nan 8.310 nan 0.000 0.551 394 A N 1.102 123.903 122.820 -0.031 0.000 1.933 394 A HA -0.068 4.253 4.320 0.001 0.000 0.218 394 A C 2.070 179.618 177.584 -0.060 0.000 1.175 394 A CA 1.834 53.852 52.037 -0.031 0.000 0.628 394 A CB -0.926 18.035 19.000 -0.065 0.000 0.814 394 A HN 0.875 nan 8.150 nan 0.000 0.444 395 M N 0.309 119.866 119.600 -0.072 0.000 2.086 395 M HA 0.004 4.484 4.480 0.001 0.000 0.261 395 M C 2.174 178.434 176.300 -0.068 0.000 1.067 395 M CA 1.809 57.062 55.300 -0.077 0.000 1.116 395 M CB -0.750 31.834 32.600 -0.026 0.000 1.348 395 M HN 0.351 nan 8.290 nan 0.000 0.407 396 A N -0.123 122.677 122.820 -0.033 0.000 1.902 396 A HA -0.223 4.097 4.320 0.001 0.000 0.217 396 A C 2.276 179.744 177.584 -0.195 0.000 1.181 396 A CA 2.163 54.156 52.037 -0.074 0.000 0.623 396 A CB -0.877 18.099 19.000 -0.041 0.000 0.818 396 A HN 0.632 nan 8.150 nan 0.000 0.443 397 K N -0.178 120.133 120.400 -0.148 0.000 2.002 397 K HA -0.049 4.271 4.320 0.001 0.000 0.209 397 K C 1.670 178.179 176.600 -0.152 0.000 1.048 397 K CA 1.535 57.729 56.287 -0.154 0.000 0.930 397 K CB -0.344 32.197 32.500 0.068 0.000 0.714 397 K HN 0.450 nan 8.250 nan 0.000 0.438 398 L N 0.853 122.008 121.223 -0.113 0.000 2.551 398 L HA -0.068 4.272 4.340 0.001 0.000 0.228 398 L C 1.847 178.630 176.870 -0.144 0.000 1.153 398 L CA 0.053 54.822 54.840 -0.120 0.000 0.851 398 L CB 0.144 42.135 42.059 -0.113 0.000 0.959 398 L HN 0.084 nan 8.230 nan 0.000 0.451 399 V N -0.989 118.831 119.914 -0.156 0.000 2.743 399 V HA 0.123 4.243 4.120 0.001 0.000 0.237 399 V C 2.435 178.436 176.094 -0.154 0.000 1.113 399 V CA 1.256 63.464 62.300 -0.152 0.000 1.141 399 V CB -0.296 31.444 31.823 -0.138 0.000 0.873 399 V HN 0.377 nan 8.190 nan 0.000 0.486 400 G N 0.134 108.827 108.800 -0.178 0.000 2.422 400 G HA2 -0.164 3.797 3.960 0.001 0.000 0.218 400 G HA3 -0.164 3.797 3.960 0.001 0.000 0.218 400 G C 1.593 176.349 174.900 -0.240 0.000 1.146 400 G CA 1.407 46.386 45.100 -0.202 0.000 0.769 400 G HN 0.328 nan 8.290 nan 0.000 0.547 401 V N 1.636 121.375 119.914 -0.293 0.000 2.323 401 V HA -0.057 4.063 4.120 0.001 0.000 0.244 401 V C 0.244 176.152 176.094 -0.310 0.000 1.041 401 V CA 1.853 63.923 62.300 -0.384 0.000 1.025 401 V CB -0.833 30.670 31.823 -0.533 0.000 0.656 401 V HN 0.244 nan 8.190 nan 0.000 0.451 402 P HA -0.150 nan 4.420 nan 0.000 0.216 402 P C 1.986 179.193 177.300 -0.155 0.000 1.150 402 P CA 1.460 64.465 63.100 -0.159 0.000 0.837 402 P CB -0.174 31.463 31.700 -0.104 0.000 0.786 403 C N -0.260 118.951 119.300 -0.148 0.000 2.432 403 C HA -0.077 4.383 4.460 0.001 0.000 0.277 403 C C 2.806 177.716 174.990 -0.134 0.000 1.249 403 C CA 1.606 60.551 59.018 -0.122 0.000 1.725 403 C CB -1.640 26.037 27.740 -0.105 0.000 2.028 403 C HN 0.210 nan 8.230 nan 0.000 0.477 404 A N -0.119 122.606 122.820 -0.159 0.000 1.902 404 A HA -0.065 4.256 4.320 0.001 0.000 0.217 404 A C 2.335 179.806 177.584 -0.189 0.000 1.181 404 A CA 2.254 54.203 52.037 -0.147 0.000 0.623 404 A CB -0.883 18.028 19.000 -0.148 0.000 0.818 404 A HN 0.496 nan 8.150 nan 0.000 0.443 405 V N -0.169 119.588 119.914 -0.262 0.000 2.343 405 V HA -0.252 3.868 4.120 0.001 0.000 0.247 405 V C 3.036 178.790 176.094 -0.567 0.000 1.051 405 V CA 1.934 63.969 62.300 -0.442 0.000 1.036 405 V CB -1.192 30.378 31.823 -0.422 0.000 0.654 405 V HN 0.620 nan 8.190 nan 0.000 0.451 406 A N -0.386 122.253 122.820 -0.300 0.000 1.930 406 A HA -0.142 4.178 4.320 0.001 0.000 0.217 406 A C 2.402 179.940 177.584 -0.077 0.000 1.175 406 A CA 1.906 53.858 52.037 -0.143 0.000 0.627 406 A CB -0.629 18.333 19.000 -0.063 0.000 0.815 406 A HN 0.324 nan 8.150 nan 0.000 0.443 407 V N 0.217 120.076 119.914 -0.092 0.000 2.295 407 V HA -0.302 3.819 4.120 0.001 0.000 0.246 407 V C 2.477 178.560 176.094 -0.019 0.000 1.049 407 V CA 2.471 64.746 62.300 -0.043 0.000 1.024 407 V CB -0.657 31.140 31.823 -0.043 0.000 0.648 407 V HN 0.574 nan 8.190 nan 0.000 0.447 408 K N -0.788 119.578 120.400 -0.057 0.000 2.057 408 K HA -0.138 4.183 4.320 0.001 0.000 0.207 408 K C 2.073 178.769 176.600 0.161 0.000 1.049 408 K CA 1.465 57.758 56.287 0.010 0.000 0.931 408 K CB -0.292 32.182 32.500 -0.042 0.000 0.714 408 K HN 0.313 nan 8.250 nan 0.000 0.440 409 F N 0.670 120.612 119.950 -0.013 0.000 2.234 409 F HA -0.122 4.406 4.527 0.001 0.000 0.299 409 F C 2.231 177.995 175.800 -0.060 0.000 1.087 409 F CA 0.464 58.448 58.000 -0.027 0.000 1.340 409 F CB -0.868 38.119 39.000 -0.022 0.000 1.031 409 F HN -0.230 nan 8.300 nan 0.000 0.500 410 V N -0.068 119.910 119.914 0.108 0.000 2.453 410 V HA -0.235 3.886 4.120 0.001 0.000 0.247 410 V C 2.473 178.509 176.094 -0.097 0.000 1.048 410 V CA 1.173 63.437 62.300 -0.061 0.000 1.049 410 V CB -0.637 31.119 31.823 -0.111 0.000 0.672 410 V HN 0.237 nan 8.190 nan 0.000 0.457 411 L N 1.030 122.254 121.223 0.000 0.000 2.093 411 L HA -0.135 4.205 4.340 0.001 0.000 0.208 411 L C 2.085 178.978 176.870 0.037 0.000 1.085 411 L CA 1.830 56.689 54.840 0.031 0.000 0.755 411 L CB -0.613 41.478 42.059 0.055 0.000 0.904 411 L HN 0.563 nan 8.230 nan 0.000 0.435 412 D N -1.081 119.355 120.400 0.059 0.000 2.339 412 D HA 0.075 4.716 4.640 0.001 0.000 0.217 412 D C 1.386 177.692 176.300 0.010 0.000 1.050 412 D CA 0.651 54.679 54.000 0.047 0.000 0.856 412 D CB 0.370 41.216 40.800 0.075 0.000 0.922 412 D HN 0.241 nan 8.370 nan 0.000 0.518 413 G N -0.570 108.223 108.800 -0.012 0.000 2.176 413 G HA2 -0.364 3.596 3.960 0.001 0.000 0.253 413 G HA3 -0.364 3.596 3.960 0.001 0.000 0.253 413 G C 1.239 176.095 174.900 -0.073 0.000 0.979 413 G CA 0.620 45.695 45.100 -0.042 0.000 0.641 413 G HN 0.350 nan 8.290 nan 0.000 0.530 414 T N 0.338 114.831 114.554 -0.101 0.000 2.788 414 T HA 0.090 4.441 4.350 0.001 0.000 0.268 414 T C 1.278 175.877 174.700 -0.168 0.000 1.044 414 T CA 1.270 63.224 62.100 -0.242 0.000 1.139 414 T CB 0.044 68.529 68.868 -0.638 0.000 0.867 414 T HN 0.466 nan 8.240 nan 0.000 0.454 415 I N 1.998 122.529 120.570 -0.065 0.000 2.330 415 I HA 0.196 4.367 4.170 0.001 0.000 0.286 415 I C 0.699 176.780 176.117 -0.060 0.000 1.025 415 I CA -0.305 60.975 61.300 -0.033 0.000 1.197 415 I CB 1.455 39.476 38.000 0.035 0.000 1.358 415 I HN 0.134 nan 8.210 nan 0.000 0.467 416 S N 1.502 117.168 115.700 -0.056 0.000 2.578 416 S HA 0.182 4.652 4.470 0.001 0.000 0.228 416 S C 0.347 174.931 174.600 -0.027 0.000 1.022 416 S CA -0.533 57.636 58.200 -0.051 0.000 0.967 416 S CB 0.040 63.215 63.200 -0.041 0.000 0.914 416 S HN 0.448 nan 8.310 nan 0.000 0.515 417 D N 3.214 123.601 120.400 -0.022 0.000 2.443 417 D HA 0.271 4.911 4.640 0.001 0.000 0.239 417 D C 0.302 176.606 176.300 0.007 0.000 1.136 417 D CA 0.355 54.350 54.000 -0.008 0.000 0.879 417 D CB 0.527 41.321 40.800 -0.010 0.000 1.195 417 D HN 0.112 nan 8.370 nan 0.000 0.443 418 R N 0.845 121.357 120.500 0.021 0.000 2.596 418 R HA 0.775 5.115 4.340 0.001 0.000 0.267 418 R C 0.863 177.182 176.300 0.032 0.000 1.026 418 R CA -0.696 55.429 56.100 0.042 0.000 1.087 418 R CB 0.737 31.066 30.300 0.049 0.000 1.132 418 R HN 0.677 nan 8.270 nan 0.000 0.531 419 G N -0.596 108.229 108.800 0.041 0.000 2.526 419 G HA2 -0.214 3.746 3.960 0.001 0.000 0.250 419 G HA3 -0.214 3.746 3.960 0.001 0.000 0.250 419 G C -1.326 173.591 174.900 0.028 0.000 1.289 419 G CA -0.599 44.518 45.100 0.029 0.000 0.947 419 G HN 0.383 nan 8.290 nan 0.000 0.517 420 V N 1.604 121.530 119.914 0.020 0.000 2.368 420 V HA 0.576 4.697 4.120 0.001 0.000 0.266 420 V C 0.834 176.931 176.094 0.006 0.000 1.045 420 V CA -0.005 62.304 62.300 0.016 0.000 0.899 420 V CB 0.224 32.058 31.823 0.019 0.000 1.006 420 V HN 0.663 nan 8.190 nan 0.000 0.470 421 L N 4.044 125.269 121.223 0.004 0.000 2.271 421 L HA 1.060 5.401 4.340 0.001 0.000 0.265 421 L C 0.035 176.901 176.870 -0.007 0.000 1.013 421 L CA -0.816 54.021 54.840 -0.004 0.000 0.820 421 L CB 1.883 43.941 42.059 -0.002 0.000 1.352 421 L HN 0.631 nan 8.230 nan 0.000 0.443 422 A N -0.291 122.520 122.820 -0.015 0.000 2.594 422 A HA 0.775 5.095 4.320 0.001 0.000 0.291 422 A C -2.745 174.830 177.584 -0.016 0.000 1.105 422 A CA -1.323 50.704 52.037 -0.017 0.000 0.694 422 A CB 1.478 20.447 19.000 -0.052 0.000 1.291 422 A HN 0.459 nan 8.150 nan 0.000 0.410 423 P HA 0.189 nan 4.420 nan 0.000 0.241 423 P C -0.173 177.124 177.300 -0.006 0.000 1.760 423 P CA 0.467 63.586 63.100 0.031 0.000 1.081 423 P CB -0.104 31.660 31.700 0.106 0.000 1.975 424 M N -0.091 119.494 119.600 -0.025 0.000 2.502 424 M HA 0.210 4.691 4.480 0.001 0.000 0.351 424 M C -0.038 176.249 176.300 -0.021 0.000 1.118 424 M CA 0.134 55.419 55.300 -0.025 0.000 0.952 424 M CB -0.188 32.385 32.600 -0.046 0.000 1.424 424 M HN 0.069 nan 8.290 nan 0.000 0.529 425 N N 0.321 119.007 118.700 -0.023 0.000 2.336 425 N HA 0.163 4.903 4.740 0.001 0.000 0.290 425 N C 0.603 176.091 175.510 -0.037 0.000 1.058 425 N CA 0.258 53.291 53.050 -0.030 0.000 0.865 425 N CB 1.787 40.257 38.487 -0.027 0.000 1.581 425 N HN 0.069 nan 8.380 nan 0.000 0.480 426 S N 2.805 118.476 115.700 -0.048 0.000 2.440 426 S HA -0.200 4.270 4.470 0.001 0.000 0.238 426 S C 1.603 176.171 174.600 -0.053 0.000 1.010 426 S CA 1.137 59.302 58.200 -0.058 0.000 0.972 426 S CB -0.074 63.089 63.200 -0.063 0.000 0.774 426 S HN 0.732 nan 8.310 nan 0.000 0.501 427 K N 1.691 122.062 120.400 -0.048 0.000 2.103 427 K HA -0.103 4.217 4.320 0.001 0.000 0.207 427 K C 2.029 178.591 176.600 -0.064 0.000 1.048 427 K CA 1.894 58.148 56.287 -0.055 0.000 0.930 427 K CB -0.331 32.140 32.500 -0.049 0.000 0.716 427 K HN 0.793 nan 8.250 nan 0.000 0.444 428 I N -3.901 116.643 120.570 -0.042 0.000 4.139 428 I HA 0.138 4.309 4.170 0.001 0.000 0.320 428 I C 1.008 177.136 176.117 0.018 0.000 1.290 428 I CA -0.161 61.125 61.300 -0.023 0.000 1.253 428 I CB -0.060 37.944 38.000 0.006 0.000 1.122 428 I HN -0.125 nan 8.210 nan 0.000 0.421 429 N N 2.265 120.963 118.700 -0.004 0.000 2.188 429 N HA -0.153 4.588 4.740 0.001 0.000 0.184 429 N C 1.366 176.862 175.510 -0.022 0.000 1.018 429 N CA 1.696 54.741 53.050 -0.008 0.000 0.858 429 N CB -0.296 38.163 38.487 -0.048 0.000 0.989 429 N HN 0.399 nan 8.380 nan 0.000 0.426 430 D N 0.039 120.414 120.400 -0.042 0.000 2.097 430 D HA -0.046 4.595 4.640 0.001 0.000 0.197 430 D C -0.661 175.644 176.300 0.008 0.000 0.984 430 D CA 1.081 55.056 54.000 -0.042 0.000 0.826 430 D CB -1.470 39.297 40.800 -0.054 0.000 0.973 430 D HN 0.269 nan 8.370 nan 0.000 0.460 431 P HA -0.067 nan 4.420 nan 0.000 0.216 431 P C 1.818 179.310 177.300 0.319 0.000 1.153 431 P CA 0.731 63.846 63.100 0.026 0.000 0.848 431 P CB 0.030 31.572 31.700 -0.264 0.000 0.787 432 L N -1.961 119.471 121.223 0.348 0.000 2.017 432 L HA -0.187 4.154 4.340 0.001 0.000 0.208 432 L C 2.571 179.557 176.870 0.193 0.000 1.073 432 L CA 1.683 56.725 54.840 0.336 0.000 0.745 432 L CB -0.735 41.445 42.059 0.202 0.000 0.894 432 L HN -0.014 nan 8.230 nan 0.000 0.432 433 M N -0.755 118.914 119.600 0.115 0.000 2.117 433 M HA -0.237 4.244 4.480 0.001 0.000 0.262 433 M C 2.387 178.771 176.300 0.140 0.000 1.065 433 M CA 1.608 56.969 55.300 0.102 0.000 1.114 433 M CB -0.347 32.217 32.600 -0.060 0.000 1.361 433 M HN 0.149 nan 8.290 nan 0.000 0.408 434 K N 0.555 121.027 120.400 0.120 0.000 2.009 434 K HA -0.259 4.062 4.320 0.001 0.000 0.210 434 K C 1.878 178.564 176.600 0.142 0.000 1.049 434 K CA 2.030 58.386 56.287 0.114 0.000 0.929 434 K CB -0.054 32.499 32.500 0.089 0.000 0.714 434 K HN 0.117 nan 8.250 nan 0.000 0.440 435 E N 0.846 121.166 120.200 0.200 0.000 2.051 435 E HA -0.155 4.195 4.350 0.001 0.000 0.192 435 E C 2.015 178.744 176.600 0.215 0.000 0.991 435 E CA 1.305 57.824 56.400 0.197 0.000 0.799 435 E CB -0.208 29.639 29.700 0.245 0.000 0.748 435 E HN 0.337 nan 8.360 nan 0.000 0.449 436 L N 0.321 121.683 121.223 0.232 0.000 2.046 436 L HA -0.170 4.170 4.340 0.001 0.000 0.208 436 L C 2.707 179.725 176.870 0.246 0.000 1.077 436 L CA 1.715 56.724 54.840 0.282 0.000 0.747 436 L CB -0.473 41.697 42.059 0.185 0.000 0.896 436 L HN 0.160 nan 8.230 nan 0.000 0.432 437 K N 0.471 120.983 120.400 0.186 0.000 1.991 437 K HA -0.158 4.162 4.320 0.001 0.000 0.207 437 K C 1.950 178.606 176.600 0.093 0.000 1.045 437 K CA 1.379 57.753 56.287 0.146 0.000 0.937 437 K CB 0.010 32.602 32.500 0.153 0.000 0.720 437 K HN 0.257 nan 8.250 nan 0.000 0.438 438 E N 0.288 120.530 120.200 0.069 0.000 2.072 438 E HA -0.179 4.172 4.350 0.001 0.000 0.191 438 E C 2.004 178.574 176.600 -0.050 0.000 0.985 438 E CA 1.129 57.540 56.400 0.018 0.000 0.801 438 E CB 0.110 29.823 29.700 0.021 0.000 0.750 438 E HN 0.237 nan 8.360 nan 0.000 0.452 439 K N -0.428 119.899 120.400 -0.121 0.000 2.211 439 K HA -0.019 4.301 4.320 0.001 0.000 0.201 439 K C 0.832 177.089 176.600 -0.571 0.000 1.052 439 K CA 0.667 56.717 56.287 -0.395 0.000 0.973 439 K CB 0.355 32.494 32.500 -0.602 0.000 0.766 439 K HN 0.112 nan 8.250 nan 0.000 0.466 440 Y N -1.374 118.950 120.300 0.040 0.000 2.453 440 Y HA 0.280 4.830 4.550 0.001 0.000 0.247 440 Y C 0.989 176.913 175.900 0.040 0.000 1.124 440 Y CA -0.011 58.114 58.100 0.042 0.000 1.243 440 Y CB 1.565 40.050 38.460 0.042 0.000 1.213 440 Y HN 0.170 nan 8.280 nan 0.000 0.523 441 G N 1.577 110.460 108.800 0.139 0.000 2.160 441 G HA2 -0.311 3.650 3.960 0.001 0.000 0.251 441 G HA3 -0.311 3.650 3.960 0.001 0.000 0.251 441 G C -0.064 174.897 174.900 0.102 0.000 1.008 441 G CA 0.133 45.293 45.100 0.100 0.000 0.724 441 G HN 0.346 nan 8.290 nan 0.000 0.514 442 I N 1.196 121.846 120.570 0.134 0.000 2.325 442 I HA 0.561 4.732 4.170 0.001 0.000 0.291 442 I C 0.446 176.608 176.117 0.074 0.000 1.019 442 I CA -0.139 61.214 61.300 0.089 0.000 1.302 442 I CB 0.989 39.046 38.000 0.095 0.000 1.401 442 I HN 0.547 nan 8.210 nan 0.000 0.485 443 E N 4.783 124.963 120.200 -0.034 0.000 2.417 443 E HA 0.402 4.753 4.350 0.001 0.000 0.280 443 E C -1.906 174.432 176.600 -0.436 0.000 1.112 443 E CA -0.980 55.301 56.400 -0.198 0.000 0.863 443 E CB 1.278 30.970 29.700 -0.013 0.000 1.346 443 E HN 0.398 nan 8.360 nan 0.000 0.443 444 C N 1.091 119.806 119.300 -0.975 0.000 2.329 444 C HA 0.525 4.985 4.460 0.001 0.000 0.329 444 C C -0.403 174.424 174.990 -0.271 0.000 1.275 444 C CA -0.585 58.080 59.018 -0.588 0.000 1.726 444 C CB 0.301 27.659 27.740 -0.637 0.000 2.291 444 C HN 0.497 nan 8.230 nan 0.000 0.514 445 K N 2.375 122.729 120.400 -0.076 0.000 2.183 445 K HA 0.367 4.687 4.320 0.001 0.000 0.274 445 K C -0.053 176.593 176.600 0.078 0.000 1.009 445 K CA -0.100 56.198 56.287 0.019 0.000 0.888 445 K CB 1.267 33.784 32.500 0.029 0.000 1.078 445 K HN 0.675 nan 8.250 nan 0.000 0.459 446 E N 2.143 122.402 120.200 0.098 0.000 2.349 446 E HA 0.242 4.592 4.350 0.001 0.000 0.262 446 E C -0.614 176.046 176.600 0.100 0.000 1.088 446 E CA -0.462 56.009 56.400 0.118 0.000 0.899 446 E CB 1.233 30.992 29.700 0.097 0.000 1.044 446 E HN 0.303 nan 8.360 nan 0.000 0.420 447 K N 0.687 121.155 120.400 0.113 0.000 2.583 447 K HA 0.174 4.495 4.320 0.001 0.000 0.260 447 K C -1.876 174.787 176.600 0.105 0.000 0.931 447 K CA -0.463 55.883 56.287 0.099 0.000 0.849 447 K CB 1.588 34.152 32.500 0.107 0.000 1.347 447 K HN 0.274 nan 8.250 nan 0.000 0.425 448 V N 4.828 124.791 119.914 0.083 0.000 2.389 448 V HA 0.085 4.206 4.120 0.001 0.000 0.264 448 V C 1.021 177.164 176.094 0.083 0.000 1.049 448 V CA -0.327 62.022 62.300 0.081 0.000 0.932 448 V CB 1.094 32.953 31.823 0.059 0.000 1.011 448 V HN 0.686 nan 8.190 nan 0.000 0.475 449 V N 3.968 123.939 119.914 0.095 0.000 3.052 449 V HA 0.382 4.502 4.120 0.001 0.000 0.254 449 V C 0.903 177.041 176.094 0.074 0.000 1.100 449 V CA 1.444 63.799 62.300 0.091 0.000 1.112 449 V CB -0.195 31.690 31.823 0.104 0.000 0.738 449 V HN 0.977 nan 8.190 nan 0.000 0.469 450 A N 0.000 122.862 122.820 0.070 0.000 2.254 450 A HA 0.000 4.321 4.320 0.001 0.000 0.244 450 A CA 0.000 52.071 52.037 0.056 0.000 0.836 450 A CB 0.000 19.032 19.000 0.053 0.000 0.831 450 A HN 0.000 nan 8.150 nan 0.000 0.486