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_H 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 0.000 177.583 177.584 -0.001 0.000 1.274 2 A CA 0.000 52.038 52.037 0.003 0.000 0.836 2 A CB 0.000 19.005 19.000 0.009 0.000 0.831 3 T N 4.162 118.710 114.554 -0.010 0.000 2.871 3 T HA 0.191 4.541 4.350 -0.001 0.000 0.296 3 T C 0.479 175.173 174.700 -0.010 0.000 0.998 3 T CA 0.434 62.521 62.100 -0.022 0.000 1.162 3 T CB 0.154 69.001 68.868 -0.035 0.000 0.947 3 T HN 0.467 nan 8.240 nan 0.000 0.536 4 K N 2.130 122.527 120.400 -0.005 0.000 2.118 4 K HA 0.543 4.862 4.320 -0.001 0.000 0.264 4 K C 0.121 176.737 176.600 0.028 0.000 1.000 4 K CA -0.482 55.817 56.287 0.020 0.000 0.929 4 K CB 1.682 34.201 32.500 0.032 0.000 1.021 4 K HN 0.517 nan 8.250 nan 0.000 0.463 5 S N 0.702 116.440 115.700 0.064 0.000 2.557 5 S HA 0.545 5.015 4.470 -0.001 0.000 0.291 5 S C -1.290 173.437 174.600 0.213 0.000 1.116 5 S CA -0.689 57.588 58.200 0.128 0.000 0.992 5 S CB 0.966 64.211 63.200 0.075 0.000 1.028 5 S HN 0.203 nan 8.310 nan 0.000 0.484 6 V N 4.826 124.860 119.914 0.200 0.000 2.656 6 V HA 0.570 4.689 4.120 -0.001 0.000 0.307 6 V C -0.727 175.273 176.094 -0.158 0.000 1.051 6 V CA -0.864 61.476 62.300 0.066 0.000 0.893 6 V CB 1.714 33.554 31.823 0.027 0.000 0.999 6 V HN 0.808 nan 8.190 nan 0.000 0.426 7 L N 5.683 126.667 121.223 -0.397 0.000 2.257 7 L HA 0.586 4.925 4.340 -0.001 0.000 0.290 7 L C -0.267 176.471 176.870 -0.221 0.000 1.044 7 L CA 0.096 54.597 54.840 -0.565 0.000 0.810 7 L CB 0.966 42.637 42.059 -0.647 0.000 1.193 7 L HN 0.798 nan 8.230 nan 0.000 0.425 8 M N 6.517 126.027 119.600 -0.150 0.000 2.061 8 M HA 0.396 4.876 4.480 -0.001 0.000 0.346 8 M C -1.508 174.755 176.300 -0.061 0.000 1.112 8 M CA -0.451 54.804 55.300 -0.075 0.000 1.021 8 M CB 0.499 33.072 32.600 -0.046 0.000 1.530 8 M HN 0.557 nan 8.290 nan 0.000 0.437 9 L N 5.904 127.103 121.223 -0.040 0.000 2.281 9 L HA 0.730 5.070 4.340 -0.001 0.000 0.285 9 L C 0.572 177.440 176.870 -0.003 0.000 1.074 9 L CA -0.264 54.559 54.840 -0.029 0.000 0.817 9 L CB 0.635 42.686 42.059 -0.014 0.000 1.168 9 L HN 0.997 nan 8.230 nan 0.000 0.434 10 G N 2.191 110.982 108.800 -0.015 0.000 2.617 10 G HA2 -0.014 3.945 3.960 -0.001 0.000 0.686 10 G HA3 -0.014 3.945 3.960 -0.001 0.000 0.686 10 G C -0.227 174.669 174.900 -0.006 0.000 1.214 10 G CA -0.252 44.849 45.100 0.002 0.000 0.796 10 G HN 0.767 nan 8.290 nan 0.000 0.654 11 S N -0.029 115.664 115.700 -0.011 0.000 3.093 11 S HA 0.616 5.086 4.470 -0.001 0.000 0.251 11 S C 1.048 175.627 174.600 -0.036 0.000 0.905 11 S CA 0.824 59.011 58.200 -0.021 0.000 1.124 11 S CB 0.282 63.465 63.200 -0.029 0.000 1.124 11 S HN 2.089 nan 8.310 nan 0.000 0.574 12 G N 1.182 109.972 108.800 -0.016 0.000 2.504 12 G HA2 0.496 4.455 3.960 -0.001 0.000 0.257 12 G HA3 0.496 4.455 3.960 -0.001 0.000 0.257 12 G C 0.483 175.382 174.900 -0.001 0.000 1.451 12 G CA -0.772 44.298 45.100 -0.050 0.000 1.059 12 G HN 0.146 nan 8.290 nan 0.000 0.550 13 F N -0.036 119.955 119.950 0.069 0.000 2.063 13 F HA -0.216 4.311 4.527 -0.001 0.000 0.297 13 F C 2.842 178.671 175.800 0.047 0.000 1.099 13 F CA 2.360 60.411 58.000 0.085 0.000 1.220 13 F CB -0.702 38.390 39.000 0.154 0.000 0.972 13 F HN 0.117 nan 8.300 nan 0.000 0.487 14 V N -2.267 117.799 119.914 0.253 0.000 3.646 14 V HA 0.036 4.155 4.120 -0.001 0.000 0.277 14 V C 1.706 177.798 176.094 -0.004 0.000 1.274 14 V CA 1.162 63.516 62.300 0.091 0.000 1.164 14 V CB -1.223 30.644 31.823 0.073 0.000 0.926 14 V HN 0.489 nan 8.190 nan 0.000 0.442 15 T N -1.576 112.984 114.554 0.010 0.000 2.942 15 T HA -0.092 4.258 4.350 -0.001 0.000 0.265 15 T C 1.939 176.598 174.700 -0.067 0.000 1.062 15 T CA 1.112 63.195 62.100 -0.028 0.000 1.139 15 T CB -0.307 68.558 68.868 -0.006 0.000 0.883 15 T HN 0.443 nan 8.240 nan 0.000 0.468 16 R N 2.778 123.236 120.500 -0.071 0.000 2.096 16 R HA 0.021 4.361 4.340 -0.001 0.000 0.240 16 R C -0.815 175.386 176.300 -0.165 0.000 1.139 16 R CA 1.503 57.564 56.100 -0.066 0.000 0.952 16 R CB -1.668 28.637 30.300 0.007 0.000 0.854 16 R HN 0.356 nan 8.270 nan 0.000 0.436 17 P HA -0.061 nan 4.420 nan 0.000 0.215 17 P C 0.952 178.112 177.300 -0.234 0.000 1.153 17 P CA 1.871 64.601 63.100 -0.616 0.000 0.853 17 P CB -0.124 31.027 31.700 -0.915 0.000 0.788 18 T N 0.011 114.453 114.554 -0.187 0.000 2.708 18 T HA -0.153 4.197 4.350 -0.001 0.000 0.266 18 T C 1.681 176.349 174.700 -0.054 0.000 1.037 18 T CA 1.063 63.095 62.100 -0.114 0.000 1.146 18 T CB -0.983 67.829 68.868 -0.092 0.000 0.865 18 T HN 0.004 nan 8.240 nan 0.000 0.435 19 L N 1.626 122.827 121.223 -0.036 0.000 2.046 19 L HA -0.095 4.244 4.340 -0.001 0.000 0.208 19 L C 1.803 178.696 176.870 0.039 0.000 1.077 19 L CA 1.887 56.730 54.840 0.006 0.000 0.747 19 L CB -0.774 41.293 42.059 0.012 0.000 0.896 19 L HN 0.064 nan 8.230 nan 0.000 0.432 20 D N -0.734 119.699 120.400 0.055 0.000 2.084 20 D HA -0.164 4.476 4.640 -0.001 0.000 0.194 20 D C 2.340 178.703 176.300 0.106 0.000 0.990 20 D CA 1.804 55.870 54.000 0.110 0.000 0.826 20 D CB -0.477 40.446 40.800 0.205 0.000 0.971 20 D HN 0.260 nan 8.370 nan 0.000 0.453 21 V N 1.185 121.150 119.914 0.085 0.000 2.287 21 V HA -0.234 3.885 4.120 -0.001 0.000 0.248 21 V C 2.662 178.796 176.094 0.068 0.000 1.053 21 V CA 1.284 63.638 62.300 0.091 0.000 1.027 21 V CB -0.545 31.294 31.823 0.026 0.000 0.646 21 V HN 0.203 nan 8.190 nan 0.000 0.447 22 L N 0.453 121.698 121.223 0.037 0.000 2.027 22 L HA -0.162 4.177 4.340 -0.001 0.000 0.206 22 L C 2.845 179.750 176.870 0.058 0.000 1.074 22 L CA 2.181 57.041 54.840 0.033 0.000 0.745 22 L CB -1.293 40.776 42.059 0.017 0.000 0.898 22 L HN 0.583 nan 8.230 nan 0.000 0.433 23 T N -4.213 110.392 114.554 0.086 0.000 2.867 23 T HA -0.159 4.191 4.350 -0.001 0.000 0.268 23 T C 1.440 176.244 174.700 0.174 0.000 1.057 23 T CA 1.181 63.370 62.100 0.148 0.000 1.136 23 T CB -0.347 68.620 68.868 0.165 0.000 0.874 23 T HN 0.166 nan 8.240 nan 0.000 0.466 24 D N 1.372 121.848 120.400 0.127 0.000 2.310 24 D HA 0.046 4.685 4.640 -0.001 0.000 0.212 24 D C 1.863 178.220 176.300 0.094 0.000 0.965 24 D CA 0.648 54.718 54.000 0.117 0.000 0.879 24 D CB -0.204 40.661 40.800 0.108 0.000 0.921 24 D HN 0.421 nan 8.370 nan 0.000 0.510 25 S N -1.049 114.694 115.700 0.072 0.000 2.575 25 S HA 0.275 4.744 4.470 -0.001 0.000 0.215 25 S C 1.543 176.146 174.600 0.004 0.000 0.966 25 S CA 0.456 58.681 58.200 0.043 0.000 0.911 25 S CB 0.793 64.016 63.200 0.038 0.000 0.780 25 S HN 0.399 nan 8.310 nan 0.000 0.514 26 G N 1.634 110.422 108.800 -0.021 0.000 2.141 26 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.242 26 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.242 26 G C 0.026 174.781 174.900 -0.242 0.000 0.982 26 G CA -0.254 44.732 45.100 -0.190 0.000 0.662 26 G HN 0.513 nan 8.290 nan 0.000 0.527 27 I N 1.242 121.748 120.570 -0.106 0.000 2.371 27 I HA 0.240 4.410 4.170 -0.001 0.000 0.290 27 I C 0.857 176.952 176.117 -0.036 0.000 1.028 27 I CA -0.458 60.807 61.300 -0.058 0.000 1.345 27 I CB 0.971 38.970 38.000 -0.002 0.000 1.407 27 I HN -0.040 nan 8.210 nan 0.000 0.501 28 K N 5.216 125.602 120.400 -0.023 0.000 2.350 28 K HA 0.424 4.744 4.320 -0.001 0.000 0.279 28 K C -0.894 175.764 176.600 0.096 0.000 1.027 28 K CA -0.279 56.040 56.287 0.054 0.000 0.969 28 K CB 1.259 33.792 32.500 0.055 0.000 0.954 28 K HN 0.318 nan 8.250 nan 0.000 0.474 29 V N 2.468 122.446 119.914 0.107 0.000 2.577 29 V HA 0.176 4.296 4.120 -0.001 0.000 0.303 29 V C -0.395 175.744 176.094 0.076 0.000 1.042 29 V CA -0.872 61.475 62.300 0.078 0.000 0.872 29 V CB 2.102 33.954 31.823 0.049 0.000 0.998 29 V HN 0.747 nan 8.190 nan 0.000 0.423 30 T N 4.272 118.854 114.554 0.047 0.000 2.743 30 T HA 0.449 4.798 4.350 -0.001 0.000 0.292 30 T C -0.181 174.502 174.700 -0.027 0.000 0.972 30 T CA -0.243 61.883 62.100 0.042 0.000 0.967 30 T CB 1.251 70.181 68.868 0.104 0.000 0.926 30 T HN 0.364 nan 8.240 nan 0.000 0.459 31 V N 3.547 123.458 119.914 -0.005 0.000 2.385 31 V HA 0.682 4.801 4.120 -0.001 0.000 0.269 31 V C 0.278 176.358 176.094 -0.023 0.000 1.043 31 V CA -0.616 61.673 62.300 -0.018 0.000 0.906 31 V CB 0.632 32.451 31.823 -0.006 0.000 0.995 31 V HN 1.032 nan 8.190 nan 0.000 0.467 32 A N 5.118 127.914 122.820 -0.039 0.000 2.374 32 A HA 0.901 5.220 4.320 -0.001 0.000 0.305 32 A C -0.376 177.178 177.584 -0.049 0.000 1.053 32 A CA -0.349 51.664 52.037 -0.041 0.000 0.726 32 A CB 1.451 20.422 19.000 -0.048 0.000 1.229 32 A HN 1.335 nan 8.150 nan 0.000 0.431 33 C N 0.550 119.820 119.300 -0.050 0.000 3.314 33 C HA 0.652 5.112 4.460 -0.001 0.000 0.344 33 C C 1.221 176.174 174.990 -0.062 0.000 1.461 33 C CA -0.770 58.210 59.018 -0.063 0.000 1.249 33 C CB 0.781 28.490 27.740 -0.051 0.000 1.632 33 C HN 1.017 nan 8.230 nan 0.000 0.452 34 R N 0.418 120.875 120.500 -0.071 0.000 2.073 34 R HA 0.030 4.369 4.340 -0.001 0.000 0.234 34 R C 0.570 176.844 176.300 -0.043 0.000 1.134 34 R CA 1.679 57.743 56.100 -0.060 0.000 0.952 34 R CB -0.548 29.713 30.300 -0.064 0.000 0.850 34 R HN 0.848 nan 8.270 nan 0.000 0.433 35 T N 2.522 117.052 114.554 -0.040 0.000 2.776 35 T HA 0.059 4.408 4.350 -0.001 0.000 0.292 35 T C 1.059 175.742 174.700 -0.029 0.000 0.921 35 T CA -0.254 61.827 62.100 -0.032 0.000 1.038 35 T CB 1.043 69.891 68.868 -0.034 0.000 0.910 35 T HN 0.048 nan 8.240 nan 0.000 0.536 36 L N 3.377 124.586 121.223 -0.023 0.000 2.013 36 L HA -0.123 4.216 4.340 -0.001 0.000 0.212 36 L C 2.384 179.244 176.870 -0.017 0.000 1.073 36 L CA 1.981 56.810 54.840 -0.018 0.000 0.753 36 L CB -0.435 41.616 42.059 -0.014 0.000 0.890 36 L HN 0.492 nan 8.230 nan 0.000 0.432 37 E N -0.472 119.718 120.200 -0.017 0.000 2.118 37 E HA -0.176 4.174 4.350 -0.001 0.000 0.195 37 E C 2.273 178.862 176.600 -0.019 0.000 0.992 37 E CA 1.548 57.938 56.400 -0.016 0.000 0.804 37 E CB -0.343 29.348 29.700 -0.016 0.000 0.741 37 E HN 0.593 nan 8.360 nan 0.000 0.458 38 S N -0.268 115.416 115.700 -0.026 0.000 2.368 38 S HA -0.128 4.341 4.470 -0.001 0.000 0.225 38 S C 1.976 176.560 174.600 -0.027 0.000 1.030 38 S CA 0.992 59.172 58.200 -0.033 0.000 0.999 38 S CB -0.349 62.825 63.200 -0.044 0.000 0.844 38 S HN 0.476 nan 8.310 nan 0.000 0.459 39 A N 1.747 124.553 122.820 -0.023 0.000 1.898 39 A HA -0.100 4.219 4.320 -0.001 0.000 0.216 39 A C 2.050 179.629 177.584 -0.009 0.000 1.181 39 A CA 1.348 53.375 52.037 -0.017 0.000 0.620 39 A CB -0.380 18.610 19.000 -0.016 0.000 0.819 39 A HN 0.421 nan 8.150 nan 0.000 0.442 40 K N -0.358 120.037 120.400 -0.008 0.000 2.057 40 K HA -0.152 4.167 4.320 -0.001 0.000 0.207 40 K C 2.212 178.810 176.600 -0.002 0.000 1.049 40 K CA 1.565 57.850 56.287 -0.003 0.000 0.931 40 K CB -0.167 32.330 32.500 -0.004 0.000 0.714 40 K HN 0.496 nan 8.250 nan 0.000 0.440 41 K N 1.162 121.558 120.400 -0.007 0.000 2.103 41 K HA -0.171 4.148 4.320 -0.001 0.000 0.207 41 K C 2.144 178.744 176.600 0.000 0.000 1.048 41 K CA 1.015 57.299 56.287 -0.005 0.000 0.930 41 K CB -0.051 32.442 32.500 -0.012 0.000 0.716 41 K HN 0.011 nan 8.250 nan 0.000 0.444 42 L N 0.743 121.964 121.223 -0.003 0.000 2.072 42 L HA -0.090 4.249 4.340 -0.001 0.000 0.205 42 L C 2.025 178.903 176.870 0.013 0.000 1.079 42 L CA 1.983 56.825 54.840 0.004 0.000 0.752 42 L CB -0.254 41.802 42.059 -0.005 0.000 0.906 42 L HN 0.268 nan 8.230 nan 0.000 0.436 43 S N -0.559 115.147 115.700 0.011 0.000 2.575 43 S HA 0.316 4.785 4.470 -0.001 0.000 0.215 43 S C 1.118 175.726 174.600 0.013 0.000 0.966 43 S CA -0.039 58.171 58.200 0.016 0.000 0.911 43 S CB -0.693 62.517 63.200 0.016 0.000 0.780 43 S HN 0.384 nan 8.310 nan 0.000 0.514 44 A N 1.297 124.123 122.820 0.011 0.000 2.553 44 A HA 0.473 4.792 4.320 -0.001 0.000 0.258 44 A C 1.596 179.185 177.584 0.008 0.000 1.069 44 A CA 0.368 52.410 52.037 0.008 0.000 0.767 44 A CB -1.311 17.693 19.000 0.007 0.000 0.997 44 A HN 1.603 nan 8.150 nan 0.000 0.512 45 G N 1.371 110.172 108.800 0.002 0.000 2.184 45 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.264 45 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.264 45 G C 0.228 175.125 174.900 -0.006 0.000 0.975 45 G CA 0.230 45.328 45.100 -0.003 0.000 0.642 45 G HN 1.467 nan 8.290 nan 0.000 0.536 46 V N 1.740 121.654 119.914 0.001 0.000 2.406 46 V HA 0.383 4.503 4.120 -0.001 0.000 0.272 46 V C 0.906 176.986 176.094 -0.024 0.000 1.043 46 V CA -0.267 62.035 62.300 0.005 0.000 0.915 46 V CB 1.564 33.404 31.823 0.029 0.000 0.988 46 V HN 0.518 nan 8.190 nan 0.000 0.466 47 Q N 3.867 123.623 119.800 -0.073 0.000 2.361 47 Q HA 0.033 4.373 4.340 -0.001 0.000 0.276 47 Q C 0.512 176.414 176.000 -0.164 0.000 1.022 47 Q CA 0.107 55.773 55.803 -0.230 0.000 0.898 47 Q CB 0.160 28.667 28.738 -0.386 0.000 1.246 47 Q HN 0.891 nan 8.270 nan 0.000 0.410 48 H N -0.629 118.457 119.070 0.027 0.000 3.237 48 H HA -0.161 4.394 4.556 -0.001 0.000 0.231 48 H C -0.620 174.729 175.328 0.034 0.000 1.148 48 H CA 1.094 57.160 56.048 0.030 0.000 1.155 48 H CB -2.099 27.682 29.762 0.032 0.000 1.210 48 H HN 0.586 nan 8.280 nan 0.000 0.317 49 S N -0.115 115.647 115.700 0.102 0.000 2.537 49 S HA 0.743 5.212 4.470 -0.001 0.000 0.301 49 S C 0.254 174.889 174.600 0.057 0.000 1.092 49 S CA -0.313 57.934 58.200 0.078 0.000 1.048 49 S CB 3.515 66.747 63.200 0.054 0.000 1.053 49 S HN 0.213 nan 8.310 nan 0.000 0.501 50 T N 3.934 118.523 114.554 0.057 0.000 2.937 50 T HA 0.559 4.909 4.350 -0.001 0.000 0.297 50 T C -3.022 171.700 174.700 0.036 0.000 0.991 50 T CA -0.978 61.150 62.100 0.047 0.000 0.990 50 T CB 1.908 70.814 68.868 0.062 0.000 0.991 50 T HN 0.596 nan 8.240 nan 0.000 0.440 51 P HA 0.674 nan 4.420 nan 0.000 0.292 51 P C -0.895 176.412 177.300 0.011 0.000 1.283 51 P CA -0.692 62.416 63.100 0.012 0.000 0.835 51 P CB 1.143 32.846 31.700 0.006 0.000 1.017 52 I N -1.614 118.959 120.570 0.004 0.000 3.102 52 I HA 0.560 4.729 4.170 -0.001 0.000 0.310 52 I C -0.938 175.173 176.117 -0.011 0.000 1.246 52 I CA -1.126 60.175 61.300 0.002 0.000 0.979 52 I CB 2.308 40.315 38.000 0.012 0.000 1.267 52 I HN 0.168 nan 8.210 nan 0.000 0.451 53 S N 3.563 119.256 115.700 -0.013 0.000 2.457 53 S HA 0.791 5.260 4.470 -0.001 0.000 0.289 53 S C -0.926 173.658 174.600 -0.027 0.000 1.163 53 S CA -0.399 57.788 58.200 -0.023 0.000 1.078 53 S CB 0.789 63.976 63.200 -0.021 0.000 0.987 53 S HN 0.636 nan 8.310 nan 0.000 0.482 54 L N 4.429 125.626 121.223 -0.042 0.000 2.526 54 L HA 0.600 4.939 4.340 -0.001 0.000 0.263 54 L C -1.830 174.991 176.870 -0.081 0.000 0.943 54 L CA -0.277 54.533 54.840 -0.050 0.000 0.859 54 L CB 2.294 44.327 42.059 -0.044 0.000 1.313 54 L HN 0.649 nan 8.230 nan 0.000 0.406 55 D N 2.983 123.331 120.400 -0.086 0.000 2.381 55 D HA 0.260 4.900 4.640 -0.001 0.000 0.235 55 D C 1.090 177.304 176.300 -0.144 0.000 1.068 55 D CA -0.157 53.765 54.000 -0.130 0.000 0.832 55 D CB 1.970 42.712 40.800 -0.095 0.000 1.101 55 D HN 0.476 nan 8.370 nan 0.000 0.515 56 V N 2.272 122.048 119.914 -0.230 0.000 3.026 56 V HA -0.123 3.996 4.120 -0.001 0.000 0.265 56 V C 1.355 177.376 176.094 -0.122 0.000 1.121 56 V CA 1.016 63.201 62.300 -0.192 0.000 1.142 56 V CB -0.541 31.117 31.823 -0.276 0.000 0.730 56 V HN 0.433 nan 8.190 nan 0.000 0.503 57 N N 0.742 119.369 118.700 -0.122 0.000 2.459 57 N HA -0.061 4.678 4.740 -0.001 0.000 0.181 57 N C 0.697 176.203 175.510 -0.007 0.000 1.046 57 N CA 1.038 54.077 53.050 -0.019 0.000 0.904 57 N CB -0.246 38.245 38.487 0.007 0.000 0.964 57 N HN 0.604 nan 8.380 nan 0.000 0.444 58 D N 1.655 122.039 120.400 -0.027 0.000 2.422 58 D HA 0.029 4.668 4.640 -0.001 0.000 0.227 58 D C 0.393 176.689 176.300 -0.007 0.000 1.190 58 D CA -0.245 53.747 54.000 -0.014 0.000 0.905 58 D CB 0.531 41.318 40.800 -0.020 0.000 1.034 58 D HN -0.012 nan 8.370 nan 0.000 0.507 59 D N 3.023 123.426 120.400 0.005 0.000 2.116 59 D HA -0.208 4.431 4.640 -0.001 0.000 0.193 59 D C 1.758 178.063 176.300 0.008 0.000 0.998 59 D CA 1.390 55.396 54.000 0.010 0.000 0.836 59 D CB -0.017 40.793 40.800 0.016 0.000 0.951 59 D HN 0.555 nan 8.370 nan 0.000 0.449 60 A N 1.317 124.140 122.820 0.006 0.000 1.883 60 A HA -0.093 4.226 4.320 -0.001 0.000 0.217 60 A C 2.379 179.966 177.584 0.005 0.000 1.186 60 A CA 2.587 54.627 52.037 0.005 0.000 0.624 60 A CB -0.796 18.206 19.000 0.004 0.000 0.822 60 A HN 0.263 nan 8.150 nan 0.000 0.444 61 A N -0.802 122.019 122.820 0.000 0.000 1.902 61 A HA -0.002 4.317 4.320 -0.001 0.000 0.217 61 A C 2.145 179.730 177.584 0.003 0.000 1.181 61 A CA 1.731 53.768 52.037 -0.001 0.000 0.623 61 A CB -0.591 18.404 19.000 -0.009 0.000 0.818 61 A HN 0.637 nan 8.150 nan 0.000 0.443 62 L N 0.138 121.360 121.223 -0.002 0.000 2.027 62 L HA -0.146 4.193 4.340 -0.001 0.000 0.206 62 L C 1.700 178.579 176.870 0.016 0.000 1.074 62 L CA 2.511 57.351 54.840 0.001 0.000 0.745 62 L CB -0.710 41.347 42.059 -0.004 0.000 0.898 62 L HN 0.330 nan 8.230 nan 0.000 0.433 63 D N -0.049 120.361 120.400 0.016 0.000 2.104 63 D HA -0.184 4.455 4.640 -0.001 0.000 0.194 63 D C 2.218 178.533 176.300 0.025 0.000 0.994 63 D CA 1.630 55.642 54.000 0.020 0.000 0.830 63 D CB -0.368 40.441 40.800 0.015 0.000 0.959 63 D HN 0.484 nan 8.370 nan 0.000 0.452 64 A N 0.659 123.491 122.820 0.021 0.000 1.908 64 A HA -0.241 4.079 4.320 -0.001 0.000 0.218 64 A C 2.170 179.778 177.584 0.040 0.000 1.181 64 A CA 2.055 54.105 52.037 0.022 0.000 0.627 64 A CB -0.526 18.483 19.000 0.015 0.000 0.818 64 A HN 0.162 nan 8.150 nan 0.000 0.445 65 E N -0.338 119.895 120.200 0.056 0.000 2.072 65 E HA -0.069 4.281 4.350 -0.001 0.000 0.190 65 E C 1.869 178.581 176.600 0.186 0.000 0.982 65 E CA 1.262 57.729 56.400 0.111 0.000 0.803 65 E CB -0.397 29.354 29.700 0.086 0.000 0.755 65 E HN 0.212 nan 8.360 nan 0.000 0.453 66 V N 1.103 121.085 119.914 0.113 0.000 2.332 66 V HA -0.306 3.813 4.120 -0.001 0.000 0.248 66 V C 2.352 178.523 176.094 0.129 0.000 1.055 66 V CA 1.913 64.284 62.300 0.118 0.000 1.038 66 V CB -1.019 30.835 31.823 0.052 0.000 0.651 66 V HN 0.452 nan 8.190 nan 0.000 0.450 67 A N -0.577 122.285 122.820 0.071 0.000 2.131 67 A HA -0.233 4.086 4.320 -0.001 0.000 0.220 67 A C 2.147 179.735 177.584 0.006 0.000 1.158 67 A CA 1.743 53.798 52.037 0.030 0.000 0.665 67 A CB -0.422 18.585 19.000 0.012 0.000 0.795 67 A HN 0.615 nan 8.150 nan 0.000 0.460 68 K N -1.086 119.313 120.400 -0.001 0.000 2.444 68 K HA 0.118 4.437 4.320 -0.001 0.000 0.193 68 K C -0.285 176.083 176.600 -0.387 0.000 1.024 68 K CA 0.252 56.424 56.287 -0.192 0.000 1.077 68 K CB 0.081 32.410 32.500 -0.284 0.000 0.833 68 K HN 0.691 nan 8.250 nan 0.000 0.517 69 H N -1.062 118.008 119.070 -0.001 0.000 2.812 69 H HA 0.196 4.752 4.556 -0.001 0.000 0.355 69 H C 0.198 175.527 175.328 0.002 0.000 1.207 69 H CA -0.809 55.242 56.048 0.004 0.000 1.217 69 H CB 1.217 30.985 29.762 0.010 0.000 1.874 69 H HN -0.155 nan 8.280 nan 0.000 0.581 70 D N -0.048 120.444 120.400 0.154 0.000 2.271 70 D HA 0.051 4.690 4.640 -0.001 0.000 0.206 70 D C -0.009 176.355 176.300 0.107 0.000 0.967 70 D CA 0.795 54.853 54.000 0.096 0.000 0.867 70 D CB 0.565 41.426 40.800 0.102 0.000 0.960 70 D HN 0.155 nan 8.370 nan 0.000 0.509 71 L N -1.281 120.016 121.223 0.124 0.000 2.582 71 L HA 0.444 4.783 4.340 -0.001 0.000 0.257 71 L C -1.715 175.185 176.870 0.049 0.000 0.974 71 L CA -1.137 53.768 54.840 0.108 0.000 0.851 71 L CB 1.914 44.067 42.059 0.156 0.000 1.424 71 L HN -0.322 nan 8.230 nan 0.000 0.412 72 V N 3.233 123.166 119.914 0.032 0.000 2.459 72 V HA 0.587 4.707 4.120 -0.001 0.000 0.295 72 V C 0.096 176.189 176.094 -0.003 0.000 1.029 72 V CA -0.396 61.897 62.300 -0.011 0.000 0.874 72 V CB 1.476 33.297 31.823 -0.003 0.000 0.985 72 V HN 0.696 nan 8.190 nan 0.000 0.438 73 I N 2.818 123.376 120.570 -0.020 0.000 2.336 73 I HA 0.350 4.520 4.170 -0.001 0.000 0.292 73 I C 0.435 176.558 176.117 0.009 0.000 0.991 73 I CA -0.078 61.215 61.300 -0.012 0.000 1.227 73 I CB 1.781 39.770 38.000 -0.020 0.000 1.366 73 I HN 0.580 nan 8.210 nan 0.000 0.466 74 S N 7.496 123.211 115.700 0.025 0.000 3.158 74 S HA 0.421 4.891 4.470 -0.001 0.000 0.215 74 S C 0.134 174.848 174.600 0.190 0.000 1.359 74 S CA -0.597 57.672 58.200 0.116 0.000 0.974 74 S CB -0.306 63.000 63.200 0.177 0.000 1.336 74 S HN 0.491 nan 8.310 nan 0.000 0.488 75 L N 6.539 127.842 121.223 0.133 0.000 2.865 75 L HA 0.465 4.804 4.340 -0.001 0.000 0.233 75 L C 0.119 177.090 176.870 0.169 0.000 1.320 75 L CA -0.207 54.721 54.840 0.147 0.000 1.225 75 L CB -0.737 41.369 42.059 0.079 0.000 1.542 75 L HN 0.602 nan 8.230 nan 0.000 0.432 76 I N -3.633 117.080 120.570 0.238 0.000 3.239 76 I HA 0.672 4.841 4.170 -0.001 0.000 0.314 76 I C -2.550 173.697 176.117 0.216 0.000 1.126 76 I CA -2.992 58.428 61.300 0.200 0.000 0.973 76 I CB 1.205 39.292 38.000 0.145 0.000 1.252 76 I HN -0.123 nan 8.210 nan 0.000 0.463 77 P HA -0.053 nan 4.420 nan 0.000 0.261 77 P C -0.207 176.958 177.300 -0.226 0.000 1.173 77 P CA 0.294 63.385 63.100 -0.016 0.000 0.760 77 P CB 0.026 31.694 31.700 -0.053 0.000 0.783 78 Y N 1.032 121.187 120.300 -0.241 0.000 2.569 78 Y HA -0.145 4.404 4.550 -0.001 0.000 0.293 78 Y C 2.081 177.695 175.900 -0.477 0.000 1.144 78 Y CA 1.428 59.158 58.100 -0.617 0.000 1.321 78 Y CB -1.861 36.542 38.460 -0.096 0.000 0.982 78 Y HN 0.279 nan 8.280 nan 0.000 0.558 79 T N -0.111 114.134 114.554 -0.515 0.000 2.929 79 T HA -0.163 4.187 4.350 -0.001 0.000 0.271 79 T C 1.075 175.535 174.700 -0.400 0.000 1.085 79 T CA 1.521 63.357 62.100 -0.439 0.000 1.125 79 T CB -0.700 67.757 68.868 -0.685 0.000 0.874 79 T HN 0.509 nan 8.240 nan 0.000 0.494 80 F N -0.240 119.617 119.950 -0.156 0.000 2.789 80 F HA 0.209 4.735 4.527 -0.001 0.000 0.300 80 F C 2.260 178.086 175.800 0.043 0.000 1.132 80 F CA -0.172 57.793 58.000 -0.058 0.000 1.404 80 F CB -0.070 38.900 39.000 -0.050 0.000 1.114 80 F HN 0.207 nan 8.300 nan 0.000 0.584 81 H N 0.460 119.672 119.070 0.236 0.000 2.352 81 H HA -0.138 4.418 4.556 -0.001 0.000 0.299 81 H C 2.345 177.754 175.328 0.135 0.000 1.097 81 H CA 1.107 57.261 56.048 0.178 0.000 1.311 81 H CB -0.790 29.071 29.762 0.166 0.000 1.377 81 H HN 0.292 nan 8.280 nan 0.000 0.504 82 A N 0.403 123.364 122.820 0.236 0.000 1.902 82 A HA -0.182 4.138 4.320 -0.001 0.000 0.217 82 A C 2.634 180.301 177.584 0.137 0.000 1.181 82 A CA 2.252 54.382 52.037 0.155 0.000 0.623 82 A CB -0.958 18.110 19.000 0.114 0.000 0.818 82 A HN 0.449 nan 8.150 nan 0.000 0.443 83 T N -0.308 114.340 114.554 0.156 0.000 2.746 83 T HA -0.120 4.230 4.350 -0.001 0.000 0.267 83 T C 1.870 176.641 174.700 0.120 0.000 1.039 83 T CA 1.604 63.785 62.100 0.136 0.000 1.142 83 T CB -0.435 68.537 68.868 0.174 0.000 0.866 83 T HN 0.163 nan 8.240 nan 0.000 0.444 84 V N 1.319 121.323 119.914 0.151 0.000 2.343 84 V HA -0.110 4.009 4.120 -0.001 0.000 0.247 84 V C 2.369 178.518 176.094 0.092 0.000 1.051 84 V CA 1.376 63.747 62.300 0.118 0.000 1.036 84 V CB -0.598 31.319 31.823 0.157 0.000 0.654 84 V HN 0.491 nan 8.190 nan 0.000 0.451 85 I N -0.444 120.188 120.570 0.104 0.000 2.315 85 I HA -0.237 3.933 4.170 -0.001 0.000 0.248 85 I C 2.516 178.669 176.117 0.060 0.000 1.117 85 I CA 1.517 62.862 61.300 0.076 0.000 1.404 85 I CB -0.420 37.627 38.000 0.080 0.000 1.071 85 I HN 0.264 nan 8.210 nan 0.000 0.419 86 K N 0.194 120.632 120.400 0.063 0.000 2.097 86 K HA -0.176 4.143 4.320 -0.001 0.000 0.206 86 K C 2.375 178.998 176.600 0.039 0.000 1.049 86 K CA 1.668 57.983 56.287 0.048 0.000 0.933 86 K CB -0.239 32.292 32.500 0.050 0.000 0.717 86 K HN 0.182 nan 8.250 nan 0.000 0.442 87 S N 0.675 116.400 115.700 0.042 0.000 2.355 87 S HA -0.122 4.347 4.470 -0.001 0.000 0.222 87 S C 2.096 176.712 174.600 0.025 0.000 1.031 87 S CA 1.185 59.404 58.200 0.032 0.000 0.993 87 S CB -0.173 63.047 63.200 0.033 0.000 0.859 87 S HN 0.357 nan 8.310 nan 0.000 0.453 88 A N 1.178 124.016 122.820 0.029 0.000 1.972 88 A HA 0.038 4.358 4.320 -0.001 0.000 0.219 88 A C 2.118 179.706 177.584 0.007 0.000 1.169 88 A CA 1.384 53.432 52.037 0.018 0.000 0.635 88 A CB -0.703 18.314 19.000 0.028 0.000 0.810 88 A HN 0.633 nan 8.150 nan 0.000 0.446 89 I N -0.047 120.533 120.570 0.017 0.000 2.163 89 I HA -0.289 3.880 4.170 -0.001 0.000 0.240 89 I C 2.725 178.845 176.117 0.004 0.000 1.081 89 I CA 1.764 63.070 61.300 0.011 0.000 1.353 89 I CB -0.311 37.701 38.000 0.020 0.000 1.054 89 I HN 0.468 nan 8.210 nan 0.000 0.407 90 R N 0.425 120.930 120.500 0.009 0.000 2.189 90 R HA -0.123 4.216 4.340 -0.001 0.000 0.223 90 R C 1.580 177.880 176.300 0.000 0.000 1.092 90 R CA 0.904 57.008 56.100 0.006 0.000 0.989 90 R CB -0.327 29.979 30.300 0.010 0.000 0.876 90 R HN 0.341 nan 8.270 nan 0.000 0.457 91 Q N 0.909 120.708 119.800 -0.002 0.000 2.319 91 Q HA 0.126 4.465 4.340 -0.001 0.000 0.202 91 Q C -0.208 175.776 176.000 -0.027 0.000 0.896 91 Q CA 0.148 55.947 55.803 -0.008 0.000 0.942 91 Q CB 0.634 29.374 28.738 0.002 0.000 1.083 91 Q HN 0.277 nan 8.270 nan 0.000 0.510 92 K N 1.022 121.400 120.400 -0.035 0.000 3.096 92 K HA -0.132 4.188 4.320 -0.001 0.000 0.266 92 K C -0.451 176.068 176.600 -0.135 0.000 1.043 92 K CA 0.646 56.892 56.287 -0.068 0.000 0.758 92 K CB -1.131 31.334 32.500 -0.058 0.000 1.260 92 K HN 0.094 nan 8.250 nan 0.000 0.481 93 K N 0.556 120.884 120.400 -0.119 0.000 2.267 93 K HA 0.400 4.719 4.320 -0.001 0.000 0.246 93 K C 0.245 176.755 176.600 -0.150 0.000 0.954 93 K CA -0.727 55.461 56.287 -0.166 0.000 0.824 93 K CB 0.946 33.419 32.500 -0.046 0.000 1.167 93 K HN 0.209 nan 8.250 nan 0.000 0.431 94 H N -0.687 118.399 119.070 0.027 0.000 2.671 94 H HA 0.359 4.915 4.556 -0.001 0.000 0.372 94 H C -0.118 175.219 175.328 0.015 0.000 1.227 94 H CA -0.481 55.580 56.048 0.021 0.000 1.426 94 H CB 0.870 30.646 29.762 0.023 0.000 1.480 94 H HN 0.046 nan 8.280 nan 0.000 0.611 95 V N 1.902 121.908 119.914 0.154 0.000 2.925 95 V HA 0.364 4.484 4.120 -0.001 0.000 0.311 95 V C -0.839 175.273 176.094 0.030 0.000 1.104 95 V CA -0.765 61.575 62.300 0.067 0.000 0.954 95 V CB 2.256 34.104 31.823 0.042 0.000 1.022 95 V HN 0.433 nan 8.190 nan 0.000 0.427 96 V N 2.632 122.544 119.914 -0.003 0.000 2.760 96 V HA 0.846 4.965 4.120 -0.001 0.000 0.309 96 V C -0.136 175.915 176.094 -0.071 0.000 1.077 96 V CA -0.207 62.075 62.300 -0.031 0.000 0.910 96 V CB 2.386 34.196 31.823 -0.022 0.000 1.008 96 V HN 1.120 nan 8.190 nan 0.000 0.424 97 T N -0.614 113.874 114.554 -0.110 0.000 2.865 97 T HA 0.522 4.871 4.350 -0.001 0.000 0.294 97 T C 0.206 174.844 174.700 -0.105 0.000 1.119 97 T CA 0.149 62.149 62.100 -0.167 0.000 1.007 97 T CB 2.103 70.701 68.868 -0.450 0.000 1.225 97 T HN 0.756 nan 8.240 nan 0.000 0.515 98 T N -1.209 113.304 114.554 -0.069 0.000 3.215 98 T HA 0.442 4.792 4.350 -0.001 0.000 0.271 98 T C 0.242 174.890 174.700 -0.087 0.000 1.012 98 T CA -0.482 61.574 62.100 -0.073 0.000 0.899 98 T CB -0.288 68.542 68.868 -0.062 0.000 1.089 98 T HN 0.506 nan 8.240 nan 0.000 0.552 99 S N 0.496 116.164 115.700 -0.053 0.000 2.681 99 S HA 0.638 5.107 4.470 -0.001 0.000 0.299 99 S C -0.827 173.738 174.600 -0.058 0.000 1.113 99 S CA -0.741 57.458 58.200 -0.001 0.000 1.013 99 S CB 0.578 63.968 63.200 0.316 0.000 1.076 99 S HN 0.355 nan 8.310 nan 0.000 0.534 100 Y N 0.804 121.107 120.300 0.006 0.000 2.480 100 Y HA 0.123 4.673 4.550 -0.001 0.000 0.338 100 Y C 0.522 176.426 175.900 0.008 0.000 1.220 100 Y CA -0.128 57.972 58.100 0.001 0.000 1.430 100 Y CB 0.207 38.632 38.460 -0.057 0.000 1.311 100 Y HN 0.219 nan 8.280 nan 0.000 0.575 101 V N 4.643 124.670 119.914 0.189 0.000 2.370 101 V HA 0.091 4.211 4.120 -0.001 0.000 0.257 101 V C 0.195 176.341 176.094 0.087 0.000 1.064 101 V CA -0.437 61.925 62.300 0.102 0.000 0.975 101 V CB -0.597 31.259 31.823 0.055 0.000 1.067 101 V HN 0.853 nan 8.190 nan 0.000 0.485 102 S N 5.844 121.594 115.700 0.083 0.000 2.669 102 S HA 0.431 4.901 4.470 -0.001 0.000 0.270 102 S C -1.663 172.958 174.600 0.035 0.000 1.225 102 S CA -1.248 56.979 58.200 0.045 0.000 0.991 102 S CB 1.375 64.608 63.200 0.055 0.000 0.987 102 S HN 0.412 nan 8.310 nan 0.000 0.552 103 P HA -0.069 nan 4.420 nan 0.000 0.215 103 P C 1.656 178.972 177.300 0.026 0.000 1.153 103 P CA 2.031 65.139 63.100 0.013 0.000 0.853 103 P CB -0.283 31.419 31.700 0.004 0.000 0.788 104 A N -1.208 121.635 122.820 0.038 0.000 1.908 104 A HA -0.242 4.078 4.320 -0.001 0.000 0.218 104 A C 2.177 179.795 177.584 0.057 0.000 1.181 104 A CA 2.198 54.264 52.037 0.047 0.000 0.627 104 A CB -1.464 17.570 19.000 0.058 0.000 0.818 104 A HN 0.133 nan 8.150 nan 0.000 0.445 105 M N -2.372 117.271 119.600 0.070 0.000 2.156 105 M HA -0.061 4.419 4.480 -0.001 0.000 0.264 105 M C 2.304 178.633 176.300 0.049 0.000 1.067 105 M CA 1.669 57.014 55.300 0.075 0.000 1.131 105 M CB -0.260 32.397 32.600 0.094 0.000 1.368 105 M HN 0.408 nan 8.290 nan 0.000 0.416 106 M N 0.696 120.317 119.600 0.036 0.000 2.279 106 M HA -0.154 4.326 4.480 -0.001 0.000 0.264 106 M C 1.648 177.959 176.300 0.018 0.000 1.062 106 M CA 1.765 57.078 55.300 0.020 0.000 1.099 106 M CB -0.377 32.228 32.600 0.008 0.000 1.394 106 M HN 0.189 nan 8.290 nan 0.000 0.426 107 E N -0.602 119.611 120.200 0.022 0.000 2.209 107 E HA -0.167 4.183 4.350 -0.001 0.000 0.196 107 E C 1.497 178.110 176.600 0.022 0.000 0.993 107 E CA 1.031 57.442 56.400 0.019 0.000 0.819 107 E CB -0.291 29.422 29.700 0.022 0.000 0.745 107 E HN 0.505 nan 8.360 nan 0.000 0.477 108 L N 0.476 121.716 121.223 0.029 0.000 2.591 108 L HA 0.006 4.345 4.340 -0.001 0.000 0.228 108 L C 1.727 178.612 176.870 0.026 0.000 1.133 108 L CA -0.086 54.772 54.840 0.030 0.000 0.880 108 L CB -0.069 42.014 42.059 0.040 0.000 1.033 108 L HN 0.047 nan 8.230 nan 0.000 0.450 109 D N 0.687 121.099 120.400 0.021 0.000 2.106 109 D HA -0.292 4.347 4.640 -0.001 0.000 0.191 109 D C 2.162 178.471 176.300 0.016 0.000 0.997 109 D CA 1.577 55.588 54.000 0.017 0.000 0.834 109 D CB 0.265 41.071 40.800 0.010 0.000 0.956 109 D HN 0.122 nan 8.370 nan 0.000 0.448 110 Q N -0.037 119.771 119.800 0.013 0.000 2.079 110 Q HA 0.033 4.372 4.340 -0.001 0.000 0.200 110 Q C 1.937 177.946 176.000 0.014 0.000 0.974 110 Q CA 1.998 57.808 55.803 0.011 0.000 0.840 110 Q CB -0.776 27.967 28.738 0.008 0.000 0.898 110 Q HN 0.329 nan 8.270 nan 0.000 0.430 111 A N 0.149 122.979 122.820 0.016 0.000 1.933 111 A HA -0.060 4.259 4.320 -0.001 0.000 0.218 111 A C 2.250 179.845 177.584 0.019 0.000 1.175 111 A CA 1.857 53.904 52.037 0.017 0.000 0.628 111 A CB -1.059 17.953 19.000 0.019 0.000 0.814 111 A HN 0.489 nan 8.150 nan 0.000 0.444 112 A N -0.092 122.743 122.820 0.024 0.000 1.873 112 A HA -0.148 4.171 4.320 -0.001 0.000 0.215 112 A C 2.110 179.713 177.584 0.031 0.000 1.186 112 A CA 1.777 53.832 52.037 0.030 0.000 0.616 112 A CB -0.428 18.594 19.000 0.037 0.000 0.823 112 A HN 0.537 nan 8.150 nan 0.000 0.442 113 K N -0.284 120.132 120.400 0.026 0.000 2.057 113 K HA -0.150 4.169 4.320 -0.001 0.000 0.207 113 K C 1.491 178.104 176.600 0.021 0.000 1.049 113 K CA 1.490 57.792 56.287 0.025 0.000 0.931 113 K CB -0.270 32.240 32.500 0.017 0.000 0.714 113 K HN 0.385 nan 8.250 nan 0.000 0.440 114 D N 0.614 121.024 120.400 0.016 0.000 2.178 114 D HA -0.125 4.514 4.640 -0.001 0.000 0.201 114 D C 1.597 177.904 176.300 0.011 0.000 0.980 114 D CA 1.135 55.142 54.000 0.012 0.000 0.842 114 D CB -0.077 40.729 40.800 0.010 0.000 0.948 114 D HN 0.235 nan 8.370 nan 0.000 0.472 115 A N -0.213 122.615 122.820 0.012 0.000 2.208 115 A HA 0.366 4.685 4.320 -0.001 0.000 0.209 115 A C 1.787 179.373 177.584 0.004 0.000 1.161 115 A CA 1.068 53.108 52.037 0.004 0.000 0.782 115 A CB -0.247 18.754 19.000 0.002 0.000 0.816 115 A HN 0.242 nan 8.150 nan 0.000 0.477 116 G N -0.180 108.633 108.800 0.022 0.000 2.160 116 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.251 116 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.251 116 G C 0.198 175.145 174.900 0.078 0.000 1.008 116 G CA 0.503 45.628 45.100 0.040 0.000 0.724 116 G HN 1.363 nan 8.290 nan 0.000 0.514 117 I N -2.698 117.920 120.570 0.079 0.000 2.707 117 I HA 0.864 5.033 4.170 -0.001 0.000 0.309 117 I C 0.001 176.262 176.117 0.241 0.000 1.001 117 I CA -1.007 60.398 61.300 0.176 0.000 1.129 117 I CB 2.174 40.207 38.000 0.055 0.000 1.308 117 I HN -0.053 nan 8.210 nan 0.000 0.466 118 T N 3.747 118.549 114.554 0.413 0.000 2.771 118 T HA 0.485 4.834 4.350 -0.001 0.000 0.281 118 T C -0.357 174.412 174.700 0.114 0.000 0.982 118 T CA -0.374 61.805 62.100 0.132 0.000 0.978 118 T CB 1.541 70.369 68.868 -0.067 0.000 0.930 118 T HN 0.423 nan 8.240 nan 0.000 0.447 119 V N 4.811 124.761 119.914 0.060 0.000 2.266 119 V HA 0.354 4.474 4.120 -0.001 0.000 0.271 119 V C -0.168 175.932 176.094 0.010 0.000 1.032 119 V CA -0.802 61.522 62.300 0.039 0.000 0.806 119 V CB 0.780 32.624 31.823 0.035 0.000 1.052 119 V HN 0.803 nan 8.190 nan 0.000 0.449 120 M N 5.362 124.962 119.600 0.000 0.000 2.120 120 M HA 0.471 4.950 4.480 -0.001 0.000 0.354 120 M C -0.239 176.045 176.300 -0.026 0.000 1.287 120 M CA 0.359 55.654 55.300 -0.008 0.000 1.103 120 M CB 0.042 32.640 32.600 -0.004 0.000 1.623 120 M HN 0.653 nan 8.290 nan 0.000 0.471 121 N N 1.652 120.338 118.700 -0.023 0.000 2.890 121 N HA 0.469 5.208 4.740 -0.001 0.000 0.317 121 N C -1.215 174.283 175.510 -0.019 0.000 1.355 121 N CA -0.880 52.146 53.050 -0.041 0.000 0.803 121 N CB 0.650 39.115 38.487 -0.035 0.000 1.465 121 N HN 0.670 nan 8.380 nan 0.000 0.591 122 E N -0.434 119.741 120.200 -0.042 0.000 2.328 122 E HA -0.229 4.120 4.350 -0.001 0.000 0.233 122 E C -0.826 175.783 176.600 0.014 0.000 1.219 122 E CA 0.205 56.585 56.400 -0.033 0.000 0.717 122 E CB -0.982 28.769 29.700 0.085 0.000 1.210 122 E HN 0.323 nan 8.360 nan 0.000 0.381 123 I N -0.495 120.055 120.570 -0.032 0.000 2.976 123 I HA 0.349 4.518 4.170 -0.001 0.000 0.328 123 I C 0.555 176.632 176.117 -0.066 0.000 1.396 123 I CA -0.081 61.207 61.300 -0.020 0.000 0.869 123 I CB 0.422 38.419 38.000 -0.006 0.000 2.156 123 I HN 0.172 nan 8.210 nan 0.000 0.595 124 G N 0.979 109.716 108.800 -0.104 0.000 3.341 124 G HA2 0.269 4.228 3.960 -0.001 0.000 0.177 124 G HA3 0.269 4.228 3.960 -0.001 0.000 0.177 124 G C 0.233 175.046 174.900 -0.145 0.000 1.236 124 G CA 0.091 45.111 45.100 -0.133 0.000 0.888 124 G HN 0.260 nan 8.290 nan 0.000 0.644 125 L N -1.027 120.079 121.223 -0.195 0.000 2.185 125 L HA 0.429 4.768 4.340 -0.001 0.000 0.198 125 L C -0.184 176.543 176.870 -0.237 0.000 1.079 125 L CA 1.752 56.473 54.840 -0.197 0.000 0.780 125 L CB 0.196 42.117 42.059 -0.230 0.000 0.955 125 L HN 0.424 nan 8.230 nan 0.000 0.462 126 D N 0.660 120.874 120.400 -0.310 0.000 2.365 126 D HA 0.283 4.922 4.640 -0.001 0.000 0.235 126 D C -2.782 173.273 176.300 -0.408 0.000 1.368 126 D CA -1.666 52.127 54.000 -0.345 0.000 1.001 126 D CB 1.144 41.753 40.800 -0.318 0.000 1.364 126 D HN 0.137 nan 8.370 nan 0.000 0.577 127 P HA 0.527 nan 4.420 nan 0.000 0.275 127 P C 0.451 177.548 177.300 -0.338 0.000 1.227 127 P CA 0.243 63.022 63.100 -0.535 0.000 0.781 127 P CB 1.896 33.224 31.700 -0.620 0.000 0.906 128 G N 1.518 110.139 108.800 -0.298 0.000 1.876 128 G HA2 -0.158 3.801 3.960 -0.001 0.000 0.059 128 G HA3 -0.158 3.801 3.960 -0.001 0.000 0.059 128 G C 0.902 175.799 174.900 -0.005 0.000 0.755 128 G CA -0.005 45.048 45.100 -0.077 0.000 1.092 128 G HN 0.383 nan 8.290 nan 0.000 0.322 129 I N 3.009 123.578 120.570 -0.002 0.000 2.248 129 I HA -0.165 4.005 4.170 -0.001 0.000 0.248 129 I C 2.753 178.988 176.117 0.197 0.000 1.107 129 I CA 2.311 63.679 61.300 0.113 0.000 1.373 129 I CB -0.355 37.684 38.000 0.064 0.000 1.055 129 I HN 0.623 nan 8.210 nan 0.000 0.418 130 D N 0.236 120.678 120.400 0.069 0.000 2.117 130 D HA -0.270 4.369 4.640 -0.001 0.000 0.197 130 D C 1.901 178.390 176.300 0.314 0.000 0.987 130 D CA 1.751 55.875 54.000 0.206 0.000 0.829 130 D CB -0.762 40.021 40.800 -0.029 0.000 0.961 130 D HN 0.402 nan 8.370 nan 0.000 0.460 131 H N 0.979 120.193 119.070 0.239 0.000 2.293 131 H HA 0.009 4.565 4.556 -0.001 0.000 0.300 131 H C 2.592 177.944 175.328 0.040 0.000 1.082 131 H CA 0.912 57.087 56.048 0.212 0.000 1.308 131 H CB -0.582 29.316 29.762 0.227 0.000 1.375 131 H HN 0.205 nan 8.280 nan 0.000 0.495 132 L N -0.392 120.940 121.223 0.183 0.000 1.997 132 L HA -0.271 4.068 4.340 -0.001 0.000 0.216 132 L C 2.403 179.151 176.870 -0.203 0.000 1.074 132 L CA 1.755 56.584 54.840 -0.018 0.000 0.763 132 L CB -0.745 41.306 42.059 -0.014 0.000 0.890 132 L HN 0.225 nan 8.230 nan 0.000 0.434 133 Y N -0.740 119.572 120.300 0.020 0.000 2.457 133 Y HA -0.005 4.544 4.550 -0.001 0.000 0.292 133 Y C 2.448 178.200 175.900 -0.246 0.000 1.125 133 Y CA 0.625 58.699 58.100 -0.043 0.000 1.254 133 Y CB -0.392 38.130 38.460 0.104 0.000 1.012 133 Y HN 0.118 nan 8.280 nan 0.000 0.555 134 A N 0.351 122.984 122.820 -0.311 0.000 1.855 134 A HA -0.129 4.190 4.320 -0.001 0.000 0.215 134 A C 2.149 179.498 177.584 -0.391 0.000 1.191 134 A CA 1.555 53.360 52.037 -0.386 0.000 0.613 134 A CB -0.901 17.829 19.000 -0.450 0.000 0.829 134 A HN 0.419 nan 8.150 nan 0.000 0.442 135 I N -0.347 119.948 120.570 -0.458 0.000 2.286 135 I HA -0.265 3.905 4.170 -0.001 0.000 0.248 135 I C 2.530 178.480 176.117 -0.278 0.000 1.115 135 I CA 1.783 62.855 61.300 -0.380 0.000 1.392 135 I CB -0.284 37.563 38.000 -0.254 0.000 1.065 135 I HN 0.415 nan 8.210 nan 0.000 0.418 136 K N 0.831 121.074 120.400 -0.262 0.000 2.009 136 K HA -0.208 4.112 4.320 -0.001 0.000 0.210 136 K C 2.077 178.534 176.600 -0.238 0.000 1.049 136 K CA 2.222 58.366 56.287 -0.239 0.000 0.929 136 K CB -0.137 32.188 32.500 -0.291 0.000 0.714 136 K HN 0.205 nan 8.250 nan 0.000 0.440 137 T N 1.500 115.882 114.554 -0.286 0.000 2.777 137 T HA -0.064 4.285 4.350 -0.001 0.000 0.266 137 T C 1.876 176.284 174.700 -0.487 0.000 1.040 137 T CA 1.425 63.254 62.100 -0.452 0.000 1.141 137 T CB -0.133 68.207 68.868 -0.880 0.000 0.868 137 T HN 0.198 nan 8.240 nan 0.000 0.444 138 I N 1.047 121.350 120.570 -0.445 0.000 2.226 138 I HA -0.172 3.997 4.170 -0.001 0.000 0.245 138 I C 2.643 178.483 176.117 -0.461 0.000 1.100 138 I CA 1.436 62.457 61.300 -0.464 0.000 1.374 138 I CB -0.395 37.360 38.000 -0.408 0.000 1.057 138 I HN 0.336 nan 8.210 nan 0.000 0.413 139 E N 0.516 120.546 120.200 -0.284 0.000 2.106 139 E HA -0.221 4.128 4.350 -0.001 0.000 0.192 139 E C 2.050 178.581 176.600 -0.115 0.000 0.984 139 E CA 0.979 57.290 56.400 -0.148 0.000 0.806 139 E CB -0.067 29.570 29.700 -0.105 0.000 0.750 139 E HN 0.533 nan 8.360 nan 0.000 0.458 140 E N 0.426 120.532 120.200 -0.157 0.000 2.051 140 E HA -0.159 4.191 4.350 -0.001 0.000 0.192 140 E C 2.221 178.762 176.600 -0.099 0.000 0.991 140 E CA 1.053 57.382 56.400 -0.118 0.000 0.799 140 E CB 0.096 29.713 29.700 -0.138 0.000 0.748 140 E HN 0.041 nan 8.360 nan 0.000 0.449 141 V N 0.707 120.527 119.914 -0.157 0.000 2.295 141 V HA -0.274 3.845 4.120 -0.001 0.000 0.246 141 V C 1.920 178.026 176.094 0.020 0.000 1.049 141 V CA 1.999 64.238 62.300 -0.102 0.000 1.024 141 V CB -0.618 31.104 31.823 -0.168 0.000 0.648 141 V HN 0.367 nan 8.190 nan 0.000 0.447 142 H N -0.220 118.815 119.070 -0.057 0.000 2.353 142 H HA -0.106 4.450 4.556 -0.001 0.000 0.300 142 H C 2.280 177.586 175.328 -0.036 0.000 1.090 142 H CA 1.029 57.054 56.048 -0.039 0.000 1.327 142 H CB -0.032 29.705 29.762 -0.041 0.000 1.383 142 H HN 0.475 nan 8.280 nan 0.000 0.508 143 A N 0.791 123.662 122.820 0.086 0.000 2.121 143 A HA 0.010 4.330 4.320 -0.001 0.000 0.218 143 A C 2.219 179.813 177.584 0.017 0.000 1.154 143 A CA 1.180 53.236 52.037 0.030 0.000 0.679 143 A CB -0.331 18.671 19.000 0.002 0.000 0.795 143 A HN 0.449 nan 8.150 nan 0.000 0.458 144 A N -1.863 120.969 122.820 0.019 0.000 2.345 144 A HA 0.452 4.772 4.320 -0.001 0.000 0.225 144 A C 1.631 179.227 177.584 0.020 0.000 1.243 144 A CA 0.971 53.014 52.037 0.010 0.000 0.875 144 A CB -0.808 18.192 19.000 -0.001 0.000 0.929 144 A HN 1.766 nan 8.150 nan 0.000 0.502 145 G N -1.345 107.474 108.800 0.032 0.000 2.148 145 G HA2 -0.076 3.884 3.960 -0.001 0.000 0.254 145 G HA3 -0.076 3.884 3.960 -0.001 0.000 0.254 145 G C 0.700 175.626 174.900 0.043 0.000 0.981 145 G CA 0.401 45.516 45.100 0.026 0.000 0.670 145 G HN 1.349 nan 8.290 nan 0.000 0.528 146 G N -0.828 108.013 108.800 0.069 0.000 2.528 146 G HA2 0.584 4.543 3.960 -0.001 0.000 0.289 146 G HA3 0.584 4.543 3.960 -0.001 0.000 0.289 146 G C -0.272 174.715 174.900 0.144 0.000 1.192 146 G CA -0.498 44.650 45.100 0.079 0.000 0.921 146 G HN 0.233 nan 8.290 nan 0.000 0.512 147 K N 0.545 121.018 120.400 0.123 0.000 2.345 147 K HA 0.326 4.645 4.320 -0.001 0.000 0.255 147 K C -0.754 175.937 176.600 0.151 0.000 0.934 147 K CA -0.827 55.552 56.287 0.155 0.000 0.801 147 K CB 2.441 35.000 32.500 0.099 0.000 1.137 147 K HN 0.191 nan 8.250 nan 0.000 0.424 148 I N 4.388 125.073 120.570 0.191 0.000 2.294 148 I HA 0.091 4.260 4.170 -0.001 0.000 0.295 148 I C 1.329 177.555 176.117 0.182 0.000 1.098 148 I CA -0.083 61.329 61.300 0.186 0.000 1.277 148 I CB 0.442 38.550 38.000 0.181 0.000 1.434 148 I HN 0.347 nan 8.210 nan 0.000 0.498 149 K N 3.355 123.854 120.400 0.165 0.000 2.262 149 K HA 0.115 4.435 4.320 -0.001 0.000 0.200 149 K C 0.296 176.990 176.600 0.158 0.000 1.049 149 K CA 0.654 57.024 56.287 0.139 0.000 0.979 149 K CB 0.391 32.960 32.500 0.114 0.000 0.773 149 K HN 0.446 nan 8.250 nan 0.000 0.474 150 T N 0.759 115.428 114.554 0.193 0.000 2.971 150 T HA 0.373 4.723 4.350 -0.001 0.000 0.304 150 T C -1.713 173.132 174.700 0.242 0.000 1.038 150 T CA -0.589 61.626 62.100 0.192 0.000 1.007 150 T CB 1.229 70.180 68.868 0.138 0.000 1.055 150 T HN -0.010 nan 8.240 nan 0.000 0.451 151 F N 4.536 124.535 119.950 0.082 0.000 2.507 151 F HA 0.765 5.292 4.527 -0.001 0.000 0.328 151 F C -1.783 173.991 175.800 -0.043 0.000 1.136 151 F CA -1.105 56.897 58.000 0.003 0.000 0.930 151 F CB 0.723 39.782 39.000 0.097 0.000 1.166 151 F HN 0.391 nan 8.300 nan 0.000 0.436 152 L N 4.835 125.462 121.223 -0.993 0.000 2.381 152 L HA 0.629 4.968 4.340 -0.001 0.000 0.268 152 L C -0.678 175.539 176.870 -1.088 0.000 0.997 152 L CA -0.939 53.443 54.840 -0.764 0.000 0.818 152 L CB 2.196 44.144 42.059 -0.185 0.000 1.310 152 L HN 0.598 nan 8.230 nan 0.000 0.416 153 S N 1.706 116.841 115.700 -0.942 0.000 2.750 153 S HA 0.609 5.078 4.470 -0.001 0.000 0.276 153 S C -1.622 172.472 174.600 -0.844 0.000 1.165 153 S CA -0.326 57.440 58.200 -0.723 0.000 1.047 153 S CB 0.452 63.421 63.200 -0.385 0.000 1.056 153 S HN 0.387 nan 8.310 nan 0.000 0.481 154 Y N 2.008 121.962 120.300 -0.577 0.000 2.409 154 Y HA 0.730 5.280 4.550 -0.001 0.000 0.343 154 Y C 0.254 175.809 175.900 -0.576 0.000 0.973 154 Y CA -0.748 56.981 58.100 -0.618 0.000 1.064 154 Y CB 1.864 39.820 38.460 -0.841 0.000 1.207 154 Y HN 0.713 nan 8.280 nan 0.000 0.452 155 C N 1.917 120.973 119.300 -0.407 0.000 2.880 155 C HA 0.943 5.403 4.460 -0.001 0.000 0.320 155 C C -0.369 174.370 174.990 -0.420 0.000 1.176 155 C CA -0.243 58.524 59.018 -0.418 0.000 1.390 155 C CB 0.680 28.197 27.740 -0.373 0.000 1.846 155 C HN 1.048 nan 8.230 nan 0.000 0.478 156 G N 2.333 110.867 108.800 -0.443 0.000 2.719 156 G HA2 0.636 4.595 3.960 -0.001 0.000 0.298 156 G HA3 0.636 4.595 3.960 -0.001 0.000 0.298 156 G C -0.603 174.109 174.900 -0.314 0.000 1.433 156 G CA -0.067 44.797 45.100 -0.394 0.000 1.034 156 G HN 1.358 nan 8.290 nan 0.000 0.517 157 G N 0.766 109.461 108.800 -0.175 0.000 2.468 157 G HA2 0.613 4.573 3.960 -0.001 0.000 0.320 157 G HA3 0.613 4.573 3.960 -0.001 0.000 0.320 157 G C -0.418 174.416 174.900 -0.109 0.000 1.137 157 G CA -0.300 44.732 45.100 -0.113 0.000 0.984 157 G HN 0.598 nan 8.290 nan 0.000 0.462 158 L N 2.810 123.922 121.223 -0.185 0.000 2.322 158 L HA 0.629 4.969 4.340 -0.001 0.000 0.252 158 L C -2.240 174.629 176.870 -0.001 0.000 1.055 158 L CA -2.561 52.136 54.840 -0.238 0.000 0.849 158 L CB 3.145 44.909 42.059 -0.491 0.000 1.446 158 L HN 0.258 nan 8.230 nan 0.000 0.416 159 P HA 0.168 nan 4.420 nan 0.000 0.276 159 P C -0.967 176.558 177.300 0.375 0.000 1.244 159 P CA -0.343 62.990 63.100 0.390 0.000 0.801 159 P CB 0.958 32.763 31.700 0.176 0.000 1.006 160 A N 3.404 126.449 122.820 0.376 0.000 2.445 160 A HA 0.227 4.546 4.320 -0.001 0.000 0.242 160 A C -1.274 176.518 177.584 0.346 0.000 1.075 160 A CA -0.922 51.370 52.037 0.425 0.000 0.777 160 A CB -1.275 18.038 19.000 0.522 0.000 1.013 160 A HN 0.384 nan 8.150 nan 0.000 0.493 161 P HA -0.253 nan 4.420 nan 0.000 0.216 161 P C 1.278 178.599 177.300 0.034 0.000 1.157 161 P CA 1.855 64.987 63.100 0.055 0.000 0.880 161 P CB 0.072 31.808 31.700 0.060 0.000 0.791 162 E N -0.775 119.476 120.200 0.084 0.000 2.409 162 E HA -0.055 4.294 4.350 -0.001 0.000 0.198 162 E C 0.834 177.471 176.600 0.062 0.000 1.024 162 E CA 1.147 57.573 56.400 0.044 0.000 0.861 162 E CB -0.807 28.913 29.700 0.033 0.000 0.788 162 E HN 0.180 nan 8.360 nan 0.000 0.521 163 S N 0.528 116.297 115.700 0.115 0.000 2.578 163 S HA 0.042 4.511 4.470 -0.001 0.000 0.231 163 S C 1.100 175.741 174.600 0.069 0.000 0.994 163 S CA 0.196 58.473 58.200 0.129 0.000 0.956 163 S CB 0.506 63.862 63.200 0.259 0.000 0.870 163 S HN 0.387 nan 8.310 nan 0.000 0.494 164 S N 0.792 116.520 115.700 0.045 0.000 2.660 164 S HA 0.127 4.596 4.470 -0.001 0.000 0.227 164 S C -0.028 174.537 174.600 -0.059 0.000 0.948 164 S CA -0.371 57.836 58.200 0.012 0.000 0.948 164 S CB -0.264 62.964 63.200 0.047 0.000 0.779 164 S HN 0.197 nan 8.310 nan 0.000 0.487 165 D N 3.624 123.979 120.400 -0.074 0.000 2.551 165 D HA 0.286 4.925 4.640 -0.001 0.000 0.223 165 D C -0.226 175.961 176.300 -0.188 0.000 1.144 165 D CA -0.108 53.825 54.000 -0.112 0.000 1.025 165 D CB -0.577 40.174 40.800 -0.081 0.000 1.085 165 D HN 0.676 nan 8.370 nan 0.000 0.506 166 N N 0.488 119.030 118.700 -0.264 0.000 2.591 166 N HA 0.376 5.115 4.740 -0.001 0.000 0.263 166 N C -2.528 172.684 175.510 -0.496 0.000 1.308 166 N CA -1.504 51.236 53.050 -0.518 0.000 0.837 166 N CB 1.009 39.185 38.487 -0.517 0.000 1.548 166 N HN -0.237 nan 8.380 nan 0.000 0.493 167 P HA -0.080 nan 4.420 nan 0.000 0.219 167 P C 0.688 177.831 177.300 -0.262 0.000 1.144 167 P CA 1.221 64.102 63.100 -0.365 0.000 0.806 167 P CB 0.269 31.793 31.700 -0.294 0.000 0.771 168 L N -3.504 117.512 121.223 -0.345 0.000 2.590 168 L HA 0.281 4.620 4.340 -0.001 0.000 0.227 168 L C 1.342 178.267 176.870 0.090 0.000 1.099 168 L CA 0.436 55.122 54.840 -0.257 0.000 0.872 168 L CB -0.532 41.331 42.059 -0.327 0.000 1.088 168 L HN 0.053 nan 8.230 nan 0.000 0.479 169 G N 0.348 109.163 108.800 0.025 0.000 2.283 169 G HA2 -0.353 3.606 3.960 -0.001 0.000 0.280 169 G HA3 -0.353 3.606 3.960 -0.001 0.000 0.280 169 G C -0.260 174.770 174.900 0.216 0.000 1.029 169 G CA 0.496 45.684 45.100 0.146 0.000 0.840 169 G HN 0.369 nan 8.290 nan 0.000 0.505 170 Y N -0.774 119.475 120.300 -0.084 0.000 2.513 170 Y HA 0.611 5.160 4.550 -0.001 0.000 0.340 170 Y C -0.390 175.264 175.900 -0.409 0.000 1.055 170 Y CA -1.113 56.863 58.100 -0.207 0.000 1.020 170 Y CB 1.530 39.902 38.460 -0.148 0.000 1.301 170 Y HN 0.116 nan 8.280 nan 0.000 0.453 171 K N 4.669 124.471 120.400 -0.996 0.000 2.508 171 K HA 0.425 4.744 4.320 -0.001 0.000 0.260 171 K C -1.775 174.240 176.600 -0.976 0.000 0.949 171 K CA -0.892 54.774 56.287 -1.036 0.000 0.834 171 K CB 2.254 33.843 32.500 -1.517 0.000 1.365 171 K HN 0.463 nan 8.250 nan 0.000 0.437 172 F N 1.379 121.169 119.950 -0.267 0.000 2.467 172 F HA 0.020 4.547 4.527 -0.001 0.000 0.362 172 F C 1.508 177.185 175.800 -0.205 0.000 1.090 172 F CA 0.208 58.084 58.000 -0.208 0.000 1.202 172 F CB 0.972 39.920 39.000 -0.086 0.000 1.113 172 F HN 0.626 nan 8.300 nan 0.000 0.541 173 S N 2.627 118.186 115.700 -0.235 0.000 2.632 173 S HA 0.174 4.643 4.470 -0.001 0.000 0.237 173 S C -0.568 173.656 174.600 -0.627 0.000 1.037 173 S CA -0.505 57.504 58.200 -0.318 0.000 1.009 173 S CB 0.243 63.450 63.200 0.011 0.000 0.974 173 S HN 0.739 nan 8.310 nan 0.000 0.544 174 W N -0.277 120.512 121.300 -0.851 0.000 3.066 174 W HA 0.643 5.302 4.660 -0.001 0.000 0.330 174 W C -0.629 175.826 176.519 -0.106 0.000 1.253 174 W CA -1.093 56.004 57.345 -0.413 0.000 1.187 174 W CB 0.617 30.030 29.460 -0.079 0.000 1.434 174 W HN -0.042 nan 8.180 nan 0.000 0.572 175 S N 2.180 118.029 115.700 0.248 0.000 4.531 175 S HA -0.142 4.327 4.470 -0.001 0.000 0.544 175 S C 1.213 175.598 174.600 -0.360 0.000 0.972 175 S CA 1.318 59.559 58.200 0.068 0.000 1.138 175 S CB 0.168 63.504 63.200 0.226 0.000 1.052 175 S HN 0.483 nan 8.310 nan 0.000 0.472 176 S N 5.332 120.806 115.700 -0.375 0.000 2.353 176 S HA -0.238 4.232 4.470 -0.001 0.000 0.222 176 S C 1.871 176.255 174.600 -0.361 0.000 1.035 176 S CA 1.659 59.411 58.200 -0.746 0.000 1.025 176 S CB -0.340 62.224 63.200 -1.060 0.000 0.902 176 S HN 0.983 nan 8.310 nan 0.000 0.440 177 R N 1.725 122.093 120.500 -0.220 0.000 2.148 177 R HA 0.100 4.439 4.340 -0.001 0.000 0.227 177 R C 2.221 178.477 176.300 -0.073 0.000 1.103 177 R CA 1.428 57.462 56.100 -0.110 0.000 0.983 177 R CB -1.121 29.132 30.300 -0.079 0.000 0.874 177 R HN 0.323 nan 8.270 nan 0.000 0.451 178 G N 0.917 109.663 108.800 -0.091 0.000 2.422 178 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.218 178 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.218 178 G C 1.427 176.327 174.900 -0.001 0.000 1.146 178 G CA 0.925 46.060 45.100 0.058 0.000 0.769 178 G HN 0.192 nan 8.290 nan 0.000 0.547 179 V N 1.002 120.694 119.914 -0.371 0.000 2.295 179 V HA -0.139 3.980 4.120 -0.001 0.000 0.246 179 V C 2.924 179.036 176.094 0.032 0.000 1.049 179 V CA 1.519 63.677 62.300 -0.237 0.000 1.024 179 V CB -0.424 31.270 31.823 -0.214 0.000 0.648 179 V HN 0.356 nan 8.190 nan 0.000 0.447 180 L N -0.840 120.400 121.223 0.028 0.000 2.046 180 L HA -0.176 4.163 4.340 -0.001 0.000 0.208 180 L C 2.439 179.360 176.870 0.086 0.000 1.077 180 L CA 1.459 56.337 54.840 0.063 0.000 0.747 180 L CB -0.615 41.475 42.059 0.052 0.000 0.896 180 L HN 0.302 nan 8.230 nan 0.000 0.432 181 L N -0.033 121.249 121.223 0.099 0.000 2.042 181 L HA -0.206 4.133 4.340 -0.001 0.000 0.210 181 L C 2.829 179.807 176.870 0.181 0.000 1.076 181 L CA 1.233 56.155 54.840 0.135 0.000 0.749 181 L CB -0.725 41.432 42.059 0.164 0.000 0.893 181 L HN 0.255 nan 8.230 nan 0.000 0.432 182 A N -0.288 122.676 122.820 0.240 0.000 2.067 182 A HA -0.089 4.230 4.320 -0.001 0.000 0.219 182 A C 2.136 179.843 177.584 0.205 0.000 1.158 182 A CA 1.036 53.230 52.037 0.262 0.000 0.661 182 A CB -0.546 18.682 19.000 0.380 0.000 0.801 182 A HN 0.413 nan 8.150 nan 0.000 0.452 183 L N -1.441 119.876 121.223 0.157 0.000 2.552 183 L HA -0.014 4.326 4.340 -0.001 0.000 0.227 183 L C 2.055 178.945 176.870 0.033 0.000 1.146 183 L CA 0.567 55.460 54.840 0.088 0.000 0.858 183 L CB -0.130 41.968 42.059 0.066 0.000 0.969 183 L HN 0.366 nan 8.230 nan 0.000 0.451 184 R N -1.301 119.235 120.500 0.061 0.000 2.404 184 R HA 0.139 4.478 4.340 -0.001 0.000 0.237 184 R C 0.190 176.517 176.300 0.044 0.000 0.907 184 R CA -0.196 55.927 56.100 0.039 0.000 1.063 184 R CB -0.062 30.265 30.300 0.045 0.000 1.134 184 R HN 0.291 nan 8.270 nan 0.000 0.529 185 N N 1.799 120.539 118.700 0.066 0.000 2.447 185 N HA 0.142 4.882 4.740 -0.001 0.000 0.263 185 N C -0.347 175.190 175.510 0.045 0.000 1.226 185 N CA -0.327 52.756 53.050 0.055 0.000 0.906 185 N CB 0.832 39.356 38.487 0.061 0.000 1.060 185 N HN 0.202 nan 8.380 nan 0.000 0.468 186 A N 1.953 124.790 122.820 0.028 0.000 2.425 186 A HA 0.536 4.855 4.320 -0.001 0.000 0.242 186 A C 0.112 177.721 177.584 0.041 0.000 1.077 186 A CA -0.220 51.834 52.037 0.028 0.000 0.781 186 A CB 0.371 19.376 19.000 0.009 0.000 1.020 186 A HN 0.693 nan 8.150 nan 0.000 0.494 187 A N 0.583 123.445 122.820 0.069 0.000 2.423 187 A HA 0.839 5.158 4.320 -0.001 0.000 0.304 187 A C -0.161 177.482 177.584 0.097 0.000 1.104 187 A CA -0.056 52.048 52.037 0.112 0.000 0.757 187 A CB 1.584 20.700 19.000 0.193 0.000 1.313 187 A HN 1.786 nan 8.150 nan 0.000 0.423 188 S N -0.196 115.574 115.700 0.116 0.000 2.543 188 S HA 0.812 5.281 4.470 -0.001 0.000 0.271 188 S C -1.266 173.377 174.600 0.072 0.000 1.148 188 S CA -0.490 57.686 58.200 -0.040 0.000 0.914 188 S CB 0.571 63.713 63.200 -0.096 0.000 1.096 188 S HN 1.630 nan 8.310 nan 0.000 0.471 189 F N 1.166 121.064 119.950 -0.086 0.000 2.779 189 F HA 0.681 5.208 4.527 -0.001 0.000 0.316 189 F C -2.080 173.651 175.800 -0.115 0.000 1.164 189 F CA -1.410 56.564 58.000 -0.044 0.000 0.924 189 F CB 0.566 39.577 39.000 0.019 0.000 1.348 189 F HN 0.447 nan 8.300 nan 0.000 0.467 190 Y N 1.380 121.847 120.300 0.278 0.000 2.326 190 Y HA 0.541 5.090 4.550 -0.001 0.000 0.337 190 Y C -0.104 175.970 175.900 0.290 0.000 1.023 190 Y CA -0.332 57.874 58.100 0.178 0.000 1.143 190 Y CB 1.650 40.205 38.460 0.158 0.000 1.183 190 Y HN 0.575 nan 8.280 nan 0.000 0.485 191 K N 3.476 124.073 120.400 0.328 0.000 2.541 191 K HA 0.204 4.524 4.320 -0.001 0.000 0.250 191 K C -1.202 175.522 176.600 0.207 0.000 0.950 191 K CA -0.497 55.971 56.287 0.303 0.000 0.805 191 K CB 0.886 33.590 32.500 0.341 0.000 1.166 191 K HN 0.739 nan 8.250 nan 0.000 0.430 192 D N 3.444 123.956 120.400 0.187 0.000 2.723 192 D HA -0.190 4.450 4.640 -0.001 0.000 0.236 192 D C 0.627 177.012 176.300 0.142 0.000 1.138 192 D CA 1.750 55.834 54.000 0.140 0.000 0.676 192 D CB -1.126 39.740 40.800 0.111 0.000 1.069 192 D HN 1.126 nan 8.370 nan 0.000 0.430 193 G N -0.076 108.835 108.800 0.186 0.000 2.184 193 G HA2 -0.359 3.600 3.960 -0.001 0.000 0.264 193 G HA3 -0.359 3.600 3.960 -0.001 0.000 0.264 193 G C 0.217 175.281 174.900 0.274 0.000 0.975 193 G CA 1.100 46.315 45.100 0.191 0.000 0.642 193 G HN 0.742 nan 8.290 nan 0.000 0.536 194 K N -0.410 120.135 120.400 0.241 0.000 2.375 194 K HA 0.762 5.081 4.320 -0.001 0.000 0.249 194 K C -0.250 176.308 176.600 -0.071 0.000 0.942 194 K CA -1.146 55.216 56.287 0.126 0.000 0.806 194 K CB 2.816 35.345 32.500 0.048 0.000 1.227 194 K HN 0.104 nan 8.250 nan 0.000 0.430 195 V N 2.161 121.913 119.914 -0.270 0.000 2.585 195 V HA 0.097 4.216 4.120 -0.001 0.000 0.296 195 V C -0.219 175.634 176.094 -0.402 0.000 1.035 195 V CA 0.265 62.260 62.300 -0.508 0.000 1.084 195 V CB 0.831 32.385 31.823 -0.450 0.000 0.953 195 V HN 0.855 nan 8.190 nan 0.000 0.483 196 T N 5.326 119.516 114.554 -0.607 0.000 2.824 196 T HA 0.447 4.796 4.350 -0.001 0.000 0.282 196 T C -0.395 173.916 174.700 -0.649 0.000 0.993 196 T CA -0.648 61.072 62.100 -0.633 0.000 0.967 196 T CB 1.007 69.349 68.868 -0.876 0.000 0.960 196 T HN 0.746 nan 8.240 nan 0.000 0.441 197 N N 0.738 119.234 118.700 -0.340 0.000 2.370 197 N HA 0.716 5.456 4.740 -0.001 0.000 0.303 197 N C -1.365 174.094 175.510 -0.084 0.000 1.103 197 N CA -0.829 52.102 53.050 -0.199 0.000 0.848 197 N CB 2.029 40.437 38.487 -0.132 0.000 1.235 197 N HN 0.252 nan 8.380 nan 0.000 0.496 198 V N 1.179 121.091 119.914 -0.004 0.000 2.482 198 V HA 0.585 4.704 4.120 -0.001 0.000 0.295 198 V C -0.186 175.927 176.094 0.031 0.000 1.026 198 V CA -0.939 61.392 62.300 0.052 0.000 0.856 198 V CB 1.318 33.228 31.823 0.144 0.000 1.001 198 V HN 0.847 nan 8.190 nan 0.000 0.424 199 A N 3.444 126.273 122.820 0.014 0.000 2.462 199 A HA 0.576 4.896 4.320 -0.001 0.000 0.243 199 A C 1.593 179.183 177.584 0.010 0.000 1.076 199 A CA 0.506 52.547 52.037 0.007 0.000 0.773 199 A CB 0.496 19.495 19.000 -0.000 0.000 1.010 199 A HN 1.224 nan 8.150 nan 0.000 0.493 200 G N 2.032 110.837 108.800 0.009 0.000 2.529 200 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.219 200 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.219 200 G C -0.666 174.232 174.900 -0.004 0.000 1.177 200 G CA 1.555 46.660 45.100 0.008 0.000 0.773 200 G HN 0.632 nan 8.290 nan 0.000 0.573 201 P HA 0.043 nan 4.420 nan 0.000 0.228 201 P C 0.877 178.164 177.300 -0.022 0.000 1.151 201 P CA 0.945 64.038 63.100 -0.011 0.000 0.770 201 P CB 0.159 31.856 31.700 -0.005 0.000 0.786 202 E N -1.769 118.421 120.200 -0.017 0.000 2.651 202 E HA 0.098 4.448 4.350 -0.001 0.000 0.208 202 E C 1.088 177.677 176.600 -0.020 0.000 0.997 202 E CA -0.272 56.117 56.400 -0.018 0.000 1.020 202 E CB -0.151 29.547 29.700 -0.003 0.000 1.052 202 E HN 0.095 nan 8.360 nan 0.000 0.465 203 L N 0.646 121.844 121.223 -0.042 0.000 2.027 203 L HA -0.129 4.211 4.340 -0.001 0.000 0.206 203 L C 1.950 178.734 176.870 -0.143 0.000 1.074 203 L CA 1.709 56.509 54.840 -0.066 0.000 0.745 203 L CB -0.107 41.892 42.059 -0.099 0.000 0.898 203 L HN 0.178 nan 8.230 nan 0.000 0.433 204 M N -0.466 119.017 119.600 -0.196 0.000 2.267 204 M HA -0.129 4.350 4.480 -0.001 0.000 0.263 204 M C 2.286 178.539 176.300 -0.077 0.000 1.063 204 M CA 1.562 56.740 55.300 -0.203 0.000 1.090 204 M CB -1.739 30.757 32.600 -0.173 0.000 1.392 204 M HN 0.458 nan 8.290 nan 0.000 0.422 205 A N 0.080 122.872 122.820 -0.046 0.000 2.121 205 A HA -0.077 4.242 4.320 -0.001 0.000 0.218 205 A C 2.142 179.745 177.584 0.031 0.000 1.154 205 A CA 1.814 53.846 52.037 -0.008 0.000 0.679 205 A CB -0.948 18.046 19.000 -0.010 0.000 0.795 205 A HN 0.613 nan 8.150 nan 0.000 0.458 206 T N -2.563 112.020 114.554 0.048 0.000 3.081 206 T HA 0.457 4.807 4.350 -0.001 0.000 0.255 206 T C 0.886 175.657 174.700 0.118 0.000 1.113 206 T CA 0.406 62.561 62.100 0.092 0.000 1.082 206 T CB -0.527 68.416 68.868 0.125 0.000 0.939 206 T HN 0.639 nan 8.240 nan 0.000 0.506 207 A N 2.203 125.102 122.820 0.132 0.000 2.567 207 A HA 0.449 4.768 4.320 -0.001 0.000 0.240 207 A C 0.280 177.945 177.584 0.136 0.000 1.053 207 A CA 0.049 52.198 52.037 0.187 0.000 0.755 207 A CB 0.104 19.238 19.000 0.223 0.000 0.978 207 A HN 0.347 nan 8.150 nan 0.000 0.507 208 K N 2.492 122.967 120.400 0.126 0.000 2.469 208 K HA 0.489 4.809 4.320 -0.001 0.000 0.254 208 K C -3.102 173.569 176.600 0.119 0.000 0.939 208 K CA -2.155 54.194 56.287 0.105 0.000 0.812 208 K CB 1.588 34.139 32.500 0.085 0.000 1.301 208 K HN 0.279 nan 8.250 nan 0.000 0.433 209 P HA -0.001 nan 4.420 nan 0.000 0.265 209 P C -1.136 176.258 177.300 0.157 0.000 1.193 209 P CA 0.237 63.423 63.100 0.143 0.000 0.765 209 P CB 0.136 31.905 31.700 0.115 0.000 0.823 210 Y N 4.136 124.452 120.300 0.027 0.000 2.332 210 Y HA 0.465 5.015 4.550 -0.001 0.000 0.326 210 Y C -1.097 174.841 175.900 0.063 0.000 0.978 210 Y CA -1.265 56.796 58.100 -0.065 0.000 1.205 210 Y CB 0.540 38.814 38.460 -0.310 0.000 1.131 210 Y HN 0.203 nan 8.280 nan 0.000 0.462 211 F N 7.543 127.247 119.950 -0.411 0.000 2.438 211 F HA 0.424 4.951 4.527 -0.001 0.000 0.356 211 F C -0.166 175.454 175.800 -0.300 0.000 1.099 211 F CA 0.148 58.007 58.000 -0.236 0.000 1.185 211 F CB 0.540 39.426 39.000 -0.189 0.000 1.115 211 F HN 0.593 nan 8.300 nan 0.000 0.526 212 I N 3.968 124.048 120.570 -0.816 0.000 3.669 212 I HA 0.125 4.294 4.170 -0.001 0.000 0.255 212 I C -0.881 174.669 176.117 -0.944 0.000 1.144 212 I CA -0.436 60.427 61.300 -0.728 0.000 1.447 212 I CB 0.410 38.114 38.000 -0.493 0.000 1.622 212 I HN 0.335 nan 8.210 nan 0.000 0.435 213 Y N 0.455 120.411 120.300 -0.574 0.000 2.512 213 Y HA 0.306 4.856 4.550 -0.001 0.000 0.348 213 Y C -1.903 173.726 175.900 -0.452 0.000 0.990 213 Y CA -2.065 55.790 58.100 -0.408 0.000 1.033 213 Y CB 1.266 39.700 38.460 -0.044 0.000 1.259 213 Y HN -0.169 nan 8.280 nan 0.000 0.461 214 P HA -0.193 nan 4.420 nan 0.000 0.217 214 P C 1.441 178.747 177.300 0.009 0.000 1.151 214 P CA 2.113 65.317 63.100 0.174 0.000 0.849 214 P CB 0.125 31.929 31.700 0.173 0.000 0.787 215 G N -2.274 106.438 108.800 -0.146 0.000 2.484 215 G HA2 -0.082 3.878 3.960 -0.001 0.000 0.218 215 G HA3 -0.082 3.878 3.960 -0.001 0.000 0.218 215 G C 0.304 174.976 174.900 -0.380 0.000 1.130 215 G CA 0.027 44.945 45.100 -0.303 0.000 0.784 215 G HN 0.212 nan 8.290 nan 0.000 0.543 216 F N 0.119 119.943 119.950 -0.210 0.000 2.379 216 F HA 0.561 5.087 4.527 -0.001 0.000 0.332 216 F C 0.588 176.125 175.800 -0.439 0.000 1.096 216 F CA -0.892 56.815 58.000 -0.488 0.000 1.105 216 F CB 1.926 40.319 39.000 -1.013 0.000 1.189 216 F HN -0.005 nan 8.300 nan 0.000 0.515 217 A N 4.362 127.059 122.820 -0.205 0.000 3.056 217 A HA 0.514 4.834 4.320 -0.001 0.000 0.328 217 A C -0.976 176.657 177.584 0.083 0.000 1.233 217 A CA -0.386 51.622 52.037 -0.047 0.000 0.965 217 A CB -0.771 18.210 19.000 -0.033 0.000 1.123 217 A HN 0.678 nan 8.150 nan 0.000 0.502 218 F N 0.916 120.993 119.950 0.211 0.000 2.379 218 F HA 0.544 5.071 4.527 -0.001 0.000 0.332 218 F C 0.615 176.480 175.800 0.109 0.000 1.096 218 F CA -0.740 57.342 58.000 0.137 0.000 1.105 218 F CB 1.965 40.977 39.000 0.020 0.000 1.189 218 F HN 0.332 nan 8.300 nan 0.000 0.515 219 V N -0.041 120.049 119.914 0.294 0.000 2.914 219 V HA 0.993 5.113 4.120 -0.001 0.000 0.314 219 V C -0.887 175.241 176.094 0.057 0.000 1.084 219 V CA -0.960 61.454 62.300 0.189 0.000 0.963 219 V CB 1.316 33.268 31.823 0.215 0.000 1.025 219 V HN 0.963 nan 8.190 nan 0.000 0.432 220 A N 2.716 125.536 122.820 0.000 0.000 2.539 220 A HA 1.022 5.342 4.320 -0.001 0.000 0.296 220 A C -1.325 176.267 177.584 0.013 0.000 1.073 220 A CA -0.693 51.237 52.037 -0.180 0.000 0.700 220 A CB 1.952 20.600 19.000 -0.587 0.000 1.296 220 A HN 2.014 nan 8.150 nan 0.000 0.405 221 Y N -1.421 118.878 120.300 -0.001 0.000 2.562 221 Y HA 0.776 5.326 4.550 -0.001 0.000 0.345 221 Y C -3.185 172.703 175.900 -0.020 0.000 1.045 221 Y CA -3.218 54.886 58.100 0.006 0.000 1.028 221 Y CB 0.633 39.111 38.460 0.030 0.000 1.297 221 Y HN 0.413 nan 8.280 nan 0.000 0.463 222 P HA 0.045 nan 4.420 nan 0.000 0.266 222 P C -0.888 176.449 177.300 0.062 0.000 1.195 222 P CA 0.082 63.166 63.100 -0.027 0.000 0.768 222 P CB 0.535 32.253 31.700 0.029 0.000 0.838 223 N N 3.310 121.970 118.700 -0.066 0.000 2.558 223 N HA 0.248 4.987 4.740 -0.001 0.000 0.242 223 N C -0.202 175.292 175.510 -0.028 0.000 0.979 223 N CA -0.340 52.690 53.050 -0.033 0.000 0.931 223 N CB 0.001 38.408 38.487 -0.132 0.000 1.122 223 N HN 0.322 nan 8.380 nan 0.000 0.508 224 R N 0.281 120.785 120.500 0.007 0.000 3.819 224 R HA -0.252 4.087 4.340 -0.001 0.000 0.488 224 R C -0.926 175.380 176.300 0.009 0.000 0.241 224 R CA 0.974 57.053 56.100 -0.035 0.000 1.530 224 R CB -0.898 29.299 30.300 -0.171 0.000 1.019 224 R HN 0.621 nan 8.270 nan 0.000 0.557 225 D N -0.214 120.181 120.400 -0.008 0.000 2.313 225 D HA 0.283 4.923 4.640 -0.001 0.000 0.239 225 D C 0.007 176.387 176.300 0.132 0.000 1.142 225 D CA 0.168 54.194 54.000 0.042 0.000 0.847 225 D CB 1.259 42.060 40.800 0.002 0.000 1.082 225 D HN 0.397 nan 8.370 nan 0.000 0.480 226 S N 1.379 117.183 115.700 0.174 0.000 2.503 226 S HA -0.083 4.386 4.470 -0.001 0.000 0.215 226 S C 2.031 176.857 174.600 0.377 0.000 1.003 226 S CA 0.646 59.013 58.200 0.277 0.000 0.910 226 S CB 0.061 63.377 63.200 0.194 0.000 0.790 226 S HN 0.769 nan 8.310 nan 0.000 0.514 227 T N 1.471 116.172 114.554 0.244 0.000 2.737 227 T HA -0.083 4.267 4.350 -0.001 0.000 0.269 227 T C -0.915 173.961 174.700 0.293 0.000 1.040 227 T CA 1.335 63.622 62.100 0.312 0.000 1.142 227 T CB -1.959 66.901 68.868 -0.013 0.000 0.861 227 T HN 0.258 nan 8.240 nan 0.000 0.456 228 P HA -0.027 nan 4.420 nan 0.000 0.221 228 P C 0.600 177.780 177.300 -0.200 0.000 1.145 228 P CA 0.800 63.860 63.100 -0.066 0.000 0.795 228 P CB -0.360 31.230 31.700 -0.183 0.000 0.775 229 Y N -0.281 119.968 120.300 -0.086 0.000 2.571 229 Y HA -0.081 4.469 4.550 -0.001 0.000 0.294 229 Y C 2.334 178.159 175.900 -0.125 0.000 1.141 229 Y CA 0.955 58.897 58.100 -0.263 0.000 1.308 229 Y CB -0.611 37.594 38.460 -0.425 0.000 1.002 229 Y HN -0.057 nan 8.280 nan 0.000 0.551 230 K N 0.488 120.932 120.400 0.074 0.000 2.057 230 K HA -0.215 4.104 4.320 -0.001 0.000 0.207 230 K C 1.368 177.965 176.600 -0.005 0.000 1.049 230 K CA 1.932 58.223 56.287 0.007 0.000 0.931 230 K CB 0.166 32.606 32.500 -0.100 0.000 0.714 230 K HN 0.196 nan 8.250 nan 0.000 0.440 231 E N -0.269 119.911 120.200 -0.034 0.000 2.102 231 E HA 0.027 4.377 4.350 -0.001 0.000 0.190 231 E C 1.902 178.460 176.600 -0.070 0.000 0.971 231 E CA 0.558 56.930 56.400 -0.046 0.000 0.821 231 E CB 0.007 29.674 29.700 -0.055 0.000 0.777 231 E HN 0.152 nan 8.360 nan 0.000 0.460 232 R N -0.464 119.929 120.500 -0.178 0.000 2.105 232 R HA -0.113 4.227 4.340 -0.001 0.000 0.239 232 R C 0.952 177.247 176.300 -0.007 0.000 1.135 232 R CA 1.155 57.111 56.100 -0.240 0.000 0.967 232 R CB -0.015 29.894 30.300 -0.652 0.000 0.861 232 R HN 0.222 nan 8.270 nan 0.000 0.442 233 Y N 0.276 120.546 120.300 -0.050 0.000 2.457 233 Y HA 0.180 4.730 4.550 -0.001 0.000 0.263 233 Y C 0.162 176.040 175.900 -0.037 0.000 1.164 233 Y CA -0.266 57.798 58.100 -0.060 0.000 1.274 233 Y CB 0.035 38.414 38.460 -0.136 0.000 1.097 233 Y HN 0.094 nan 8.280 nan 0.000 0.523 234 Q N 0.636 120.515 119.800 0.132 0.000 2.460 234 Q HA -0.189 4.150 4.340 -0.001 0.000 0.311 234 Q C -0.294 175.817 176.000 0.185 0.000 1.396 234 Q CA 0.757 56.627 55.803 0.111 0.000 0.838 234 Q CB -2.006 26.795 28.738 0.105 0.000 1.140 234 Q HN 0.640 nan 8.270 nan 0.000 0.415 235 I N -3.575 117.078 120.570 0.137 0.000 2.954 235 I HA 0.291 4.460 4.170 -0.001 0.000 0.312 235 I C -1.851 174.299 176.117 0.055 0.000 1.391 235 I CA -2.231 59.161 61.300 0.154 0.000 0.906 235 I CB 0.731 38.815 38.000 0.140 0.000 2.079 235 I HN -0.126 nan 8.210 nan 0.000 0.618 236 P HA -0.175 nan 4.420 nan 0.000 0.226 236 P C 1.047 178.325 177.300 -0.036 0.000 1.153 236 P CA 1.312 64.389 63.100 -0.038 0.000 0.777 236 P CB 0.212 31.892 31.700 -0.034 0.000 0.794 237 E N 0.271 120.478 120.200 0.011 0.000 2.502 237 E HA 0.071 4.420 4.350 -0.001 0.000 0.194 237 E C 0.442 177.067 176.600 0.042 0.000 1.062 237 E CA -0.128 56.287 56.400 0.025 0.000 0.867 237 E CB -0.458 29.271 29.700 0.048 0.000 0.888 237 E HN 0.045 nan 8.360 nan 0.000 0.510 238 A N 1.555 124.396 122.820 0.034 0.000 2.362 238 A HA 0.163 4.483 4.320 -0.001 0.000 0.276 238 A C 0.295 177.888 177.584 0.015 0.000 1.153 238 A CA -0.427 51.646 52.037 0.061 0.000 0.813 238 A CB 0.483 19.548 19.000 0.107 0.000 1.081 238 A HN -0.013 nan 8.150 nan 0.000 0.507 239 D N 0.971 121.418 120.400 0.077 0.000 2.240 239 D HA -0.000 4.639 4.640 -0.001 0.000 0.206 239 D C -0.215 176.189 176.300 0.174 0.000 0.963 239 D CA 1.114 55.174 54.000 0.100 0.000 0.863 239 D CB 0.190 41.053 40.800 0.105 0.000 0.973 239 D HN 0.564 nan 8.370 nan 0.000 0.501 240 N N 0.631 119.445 118.700 0.189 0.000 2.354 240 N HA 0.402 5.142 4.740 -0.001 0.000 0.287 240 N C -0.650 175.022 175.510 0.269 0.000 1.016 240 N CA -0.255 52.943 53.050 0.247 0.000 0.871 240 N CB 2.708 41.312 38.487 0.195 0.000 1.299 240 N HN -0.033 nan 8.380 nan 0.000 0.482 241 I N 1.856 122.635 120.570 0.349 0.000 2.529 241 I HA 0.371 4.541 4.170 -0.001 0.000 0.284 241 I C -0.992 175.308 176.117 0.306 0.000 1.088 241 I CA -0.793 60.731 61.300 0.374 0.000 1.062 241 I CB 2.021 40.269 38.000 0.414 0.000 1.218 241 I HN 0.006 nan 8.210 nan 0.000 0.442 242 V N 5.810 125.786 119.914 0.103 0.000 2.777 242 V HA 0.490 4.610 4.120 -0.001 0.000 0.306 242 V C -0.443 175.426 176.094 -0.376 0.000 1.112 242 V CA -0.719 61.511 62.300 -0.115 0.000 0.917 242 V CB 2.609 34.261 31.823 -0.286 0.000 1.018 242 V HN 0.641 nan 8.190 nan 0.000 0.426 243 R N 2.169 122.449 120.500 -0.366 0.000 2.343 243 R HA 0.752 5.091 4.340 -0.001 0.000 0.320 243 R C 0.123 176.056 176.300 -0.612 0.000 0.956 243 R CA -0.328 55.476 56.100 -0.494 0.000 0.836 243 R CB 2.143 32.238 30.300 -0.341 0.000 1.151 243 R HN 0.948 nan 8.270 nan 0.000 0.450 244 G N 0.670 108.875 108.800 -0.991 0.000 2.818 244 G HA2 0.505 4.465 3.960 -0.001 0.000 0.286 244 G HA3 0.505 4.465 3.960 -0.001 0.000 0.286 244 G C -1.010 173.572 174.900 -0.530 0.000 1.364 244 G CA -0.318 44.317 45.100 -0.775 0.000 0.938 244 G HN 0.339 nan 8.290 nan 0.000 0.490 245 T N 0.367 114.628 114.554 -0.489 0.000 2.863 245 T HA 0.593 4.942 4.350 -0.001 0.000 0.285 245 T C -0.332 173.994 174.700 -0.623 0.000 1.009 245 T CA -0.220 61.539 62.100 -0.567 0.000 0.989 245 T CB 1.307 69.780 68.868 -0.658 0.000 1.004 245 T HN 0.313 nan 8.240 nan 0.000 0.455 246 L N 3.077 123.986 121.223 -0.523 0.000 2.325 246 L HA 0.732 5.072 4.340 -0.001 0.000 0.278 246 L C 0.332 176.950 176.870 -0.421 0.000 1.023 246 L CA -1.022 53.513 54.840 -0.508 0.000 0.811 246 L CB 1.133 42.755 42.059 -0.728 0.000 1.249 246 L HN 0.343 nan 8.230 nan 0.000 0.431 247 R N 1.130 121.471 120.500 -0.265 0.000 2.831 247 R HA 0.484 4.824 4.340 -0.001 0.000 0.266 247 R C -1.343 174.953 176.300 -0.006 0.000 1.051 247 R CA -0.915 55.023 56.100 -0.270 0.000 0.943 247 R CB 1.757 31.895 30.300 -0.270 0.000 1.228 247 R HN 0.397 nan 8.270 nan 0.000 0.467 248 Y N 1.229 121.596 120.300 0.112 0.000 2.374 248 Y HA 0.131 4.680 4.550 -0.001 0.000 0.322 248 Y C 1.053 177.060 175.900 0.178 0.000 1.275 248 Y CA -0.861 57.331 58.100 0.154 0.000 1.307 248 Y CB 1.069 39.592 38.460 0.104 0.000 1.282 248 Y HN 0.392 nan 8.280 nan 0.000 0.509 249 Q N 0.894 120.893 119.800 0.331 0.000 2.310 249 Q HA 0.136 4.475 4.340 -0.001 0.000 0.315 249 Q C 0.827 176.963 176.000 0.227 0.000 1.081 249 Q CA 0.861 56.800 55.803 0.227 0.000 0.981 249 Q CB 0.175 28.999 28.738 0.142 0.000 1.184 249 Q HN 1.003 nan 8.270 nan 0.000 0.389 250 G N 2.607 111.533 108.800 0.211 0.000 2.284 250 G HA2 -0.402 3.557 3.960 -0.001 0.000 0.247 250 G HA3 -0.402 3.557 3.960 -0.001 0.000 0.247 250 G C 0.182 175.224 174.900 0.237 0.000 1.012 250 G CA 0.297 45.516 45.100 0.198 0.000 0.618 250 G HN 0.746 nan 8.290 nan 0.000 0.521 251 F N 3.339 123.367 119.950 0.130 0.000 2.046 251 F HA 0.018 4.544 4.527 -0.001 0.000 0.297 251 F C 0.784 176.635 175.800 0.086 0.000 1.123 251 F CA 2.845 60.895 58.000 0.084 0.000 1.199 251 F CB -0.695 38.351 39.000 0.077 0.000 0.972 251 F HN 0.242 nan 8.300 nan 0.000 0.474 252 P HA -0.221 nan 4.420 nan 0.000 0.216 252 P C 1.115 178.392 177.300 -0.039 0.000 1.150 252 P CA 1.904 65.045 63.100 0.069 0.000 0.837 252 P CB -0.184 31.618 31.700 0.170 0.000 0.786 253 Q N -0.952 118.861 119.800 0.023 0.000 2.084 253 Q HA -0.112 4.228 4.340 -0.001 0.000 0.202 253 Q C 2.158 178.131 176.000 -0.046 0.000 0.978 253 Q CA 1.343 57.136 55.803 -0.018 0.000 0.844 253 Q CB -1.136 27.617 28.738 0.027 0.000 0.898 253 Q HN 0.274 nan 8.270 nan 0.000 0.426 254 F N 0.173 120.015 119.950 -0.180 0.000 2.102 254 F HA -0.211 4.315 4.527 -0.001 0.000 0.298 254 F C 1.573 177.202 175.800 -0.286 0.000 1.105 254 F CA 0.695 58.568 58.000 -0.211 0.000 1.239 254 F CB 0.127 38.986 39.000 -0.234 0.000 0.991 254 F HN 0.042 nan 8.300 nan 0.000 0.474 255 I N 0.738 121.260 120.570 -0.080 0.000 2.286 255 I HA -0.255 3.914 4.170 -0.001 0.000 0.248 255 I C 2.227 178.278 176.117 -0.110 0.000 1.115 255 I CA 1.279 62.471 61.300 -0.180 0.000 1.392 255 I CB -1.405 36.353 38.000 -0.404 0.000 1.065 255 I HN 0.152 nan 8.210 nan 0.000 0.418 256 K N 1.489 121.812 120.400 -0.128 0.000 2.063 256 K HA -0.135 4.184 4.320 -0.001 0.000 0.208 256 K C 2.006 178.524 176.600 -0.136 0.000 1.048 256 K CA 1.451 57.661 56.287 -0.128 0.000 0.928 256 K CB -0.504 31.909 32.500 -0.144 0.000 0.713 256 K HN 0.118 nan 8.250 nan 0.000 0.442 257 V N 0.714 120.517 119.914 -0.186 0.000 2.261 257 V HA -0.243 3.876 4.120 -0.001 0.000 0.246 257 V C 2.212 178.273 176.094 -0.055 0.000 1.047 257 V CA 1.687 63.867 62.300 -0.200 0.000 1.015 257 V CB -0.524 31.128 31.823 -0.285 0.000 0.642 257 V HN 0.208 nan 8.190 nan 0.000 0.446 258 L N -0.317 120.895 121.223 -0.018 0.000 2.079 258 L HA -0.156 4.184 4.340 -0.001 0.000 0.210 258 L C 2.364 179.316 176.870 0.136 0.000 1.081 258 L CA 1.589 56.482 54.840 0.088 0.000 0.752 258 L CB -1.067 41.025 42.059 0.056 0.000 0.896 258 L HN 0.150 nan 8.230 nan 0.000 0.433 259 V N -0.540 119.403 119.914 0.047 0.000 2.270 259 V HA -0.266 3.853 4.120 -0.001 0.000 0.245 259 V C 2.198 178.313 176.094 0.036 0.000 1.043 259 V CA 1.780 64.103 62.300 0.039 0.000 1.014 259 V CB -0.580 31.238 31.823 -0.009 0.000 0.645 259 V HN 0.383 nan 8.190 nan 0.000 0.447 260 D N 0.624 121.026 120.400 0.004 0.000 2.123 260 D HA -0.151 4.488 4.640 -0.001 0.000 0.196 260 D C 1.841 178.163 176.300 0.036 0.000 0.992 260 D CA 1.910 55.910 54.000 -0.001 0.000 0.833 260 D CB -0.284 40.488 40.800 -0.047 0.000 0.954 260 D HN 0.654 nan 8.370 nan 0.000 0.455 261 I N -3.613 117.007 120.570 0.083 0.000 3.735 261 I HA 0.287 4.457 4.170 -0.001 0.000 0.310 261 I C 1.166 177.339 176.117 0.093 0.000 1.270 261 I CA 0.559 61.930 61.300 0.119 0.000 1.207 261 I CB -0.115 38.012 38.000 0.211 0.000 1.013 261 I HN 0.021 nan 8.210 nan 0.000 0.452 262 G N 1.167 110.015 108.800 0.081 0.000 2.141 262 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.242 262 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.242 262 G C 0.304 175.207 174.900 0.005 0.000 0.982 262 G CA 0.193 45.308 45.100 0.025 0.000 0.662 262 G HN 0.476 nan 8.290 nan 0.000 0.527 263 F N 0.080 120.070 119.950 0.067 0.000 2.748 263 F HA 0.355 4.881 4.527 -0.001 0.000 0.299 263 F C 2.128 177.967 175.800 0.066 0.000 1.154 263 F CA 0.879 58.930 58.000 0.085 0.000 1.446 263 F CB 0.261 39.308 39.000 0.079 0.000 1.112 263 F HN 0.227 nan 8.300 nan 0.000 0.584 264 L N -0.906 120.429 121.223 0.187 0.000 2.872 264 L HA 0.190 4.529 4.340 -0.001 0.000 0.245 264 L C 0.664 177.575 176.870 0.069 0.000 1.211 264 L CA -0.124 54.788 54.840 0.120 0.000 1.013 264 L CB -0.110 42.002 42.059 0.088 0.000 1.326 264 L HN -0.114 nan 8.230 nan 0.000 0.525 265 S N 0.437 116.168 115.700 0.052 0.000 2.525 265 S HA 0.154 4.624 4.470 -0.001 0.000 0.278 265 S C 0.475 175.080 174.600 0.008 0.000 1.234 265 S CA -0.624 57.587 58.200 0.020 0.000 1.058 265 S CB 0.980 64.181 63.200 0.003 0.000 0.983 265 S HN 0.434 nan 8.310 nan 0.000 0.495 266 D N 2.226 122.624 120.400 -0.002 0.000 2.427 266 D HA 0.104 4.744 4.640 -0.001 0.000 0.224 266 D C 0.278 176.558 176.300 -0.035 0.000 1.157 266 D CA -0.301 53.689 54.000 -0.017 0.000 0.828 266 D CB -0.096 40.695 40.800 -0.016 0.000 0.974 266 D HN 0.651 nan 8.370 nan 0.000 0.498 267 E N 1.489 121.667 120.200 -0.036 0.000 2.324 267 E HA -0.013 4.336 4.350 -0.001 0.000 0.271 267 E C -0.309 176.244 176.600 -0.078 0.000 1.028 267 E CA -0.453 55.920 56.400 -0.045 0.000 0.890 267 E CB 0.566 30.247 29.700 -0.031 0.000 1.004 267 E HN 0.027 nan 8.360 nan 0.000 0.431 268 E N 3.786 123.938 120.200 -0.079 0.000 2.417 268 E HA 0.000 4.350 4.350 -0.001 0.000 0.261 268 E C -0.502 176.008 176.600 -0.149 0.000 1.000 268 E CA 0.385 56.717 56.400 -0.113 0.000 0.919 268 E CB 0.753 30.403 29.700 -0.085 0.000 0.955 268 E HN 0.453 nan 8.360 nan 0.000 0.455 269 Q N 3.479 123.120 119.800 -0.265 0.000 2.330 269 Q HA 0.255 4.594 4.340 -0.001 0.000 0.269 269 Q C -1.853 173.901 176.000 -0.408 0.000 1.022 269 Q CA -1.978 53.586 55.803 -0.400 0.000 0.796 269 Q CB 1.661 29.884 28.738 -0.859 0.000 1.271 269 Q HN 0.122 nan 8.270 nan 0.000 0.450 270 P HA -0.159 nan 4.420 nan 0.000 0.215 270 P C 1.053 178.293 177.300 -0.100 0.000 1.153 270 P CA 1.312 64.352 63.100 -0.099 0.000 0.853 270 P CB -0.059 31.647 31.700 0.010 0.000 0.788 271 F N -1.934 117.991 119.950 -0.041 0.000 2.546 271 F HA 0.054 4.581 4.527 -0.001 0.000 0.298 271 F C 1.314 177.072 175.800 -0.069 0.000 1.120 271 F CA 0.728 58.699 58.000 -0.049 0.000 1.456 271 F CB -1.470 37.503 39.000 -0.044 0.000 1.088 271 F HN -0.190 nan 8.300 nan 0.000 0.572 272 L N 1.376 122.241 121.223 -0.597 0.000 2.629 272 L HA 0.151 4.490 4.340 -0.001 0.000 0.230 272 L C 1.142 177.874 176.870 -0.230 0.000 1.151 272 L CA 0.145 54.734 54.840 -0.419 0.000 0.924 272 L CB -0.339 41.386 42.059 -0.557 0.000 1.137 272 L HN 0.250 nan 8.230 nan 0.000 0.457 273 K N -0.236 120.065 120.400 -0.165 0.000 2.414 273 K HA 0.239 4.558 4.320 -0.001 0.000 0.204 273 K C 0.057 176.611 176.600 -0.076 0.000 1.026 273 K CA -0.105 56.115 56.287 -0.111 0.000 1.108 273 K CB 0.924 33.367 32.500 -0.095 0.000 0.855 273 K HN 0.102 nan 8.250 nan 0.000 0.517 274 E N 1.250 121.410 120.200 -0.067 0.000 2.234 274 E HA 0.378 4.727 4.350 -0.001 0.000 0.266 274 E C -0.935 175.628 176.600 -0.062 0.000 0.877 274 E CA -0.601 55.772 56.400 -0.044 0.000 0.758 274 E CB 1.659 31.352 29.700 -0.011 0.000 1.170 274 E HN 0.241 nan 8.360 nan 0.000 0.415 275 A N 6.579 129.360 122.820 -0.064 0.000 3.065 275 A HA 0.131 4.450 4.320 -0.001 0.000 0.262 275 A C 0.602 178.142 177.584 -0.074 0.000 1.901 275 A CA -0.023 51.964 52.037 -0.083 0.000 1.475 275 A CB -1.517 17.445 19.000 -0.062 0.000 0.984 275 A HN 0.556 nan 8.150 nan 0.000 0.618 276 I N -2.661 117.862 120.570 -0.079 0.000 2.834 276 I HA 0.515 4.685 4.170 -0.001 0.000 0.305 276 I C -2.658 173.413 176.117 -0.076 0.000 1.008 276 I CA -2.896 58.375 61.300 -0.049 0.000 1.273 276 I CB 0.557 38.551 38.000 -0.010 0.000 1.432 276 I HN 0.012 nan 8.210 nan 0.000 0.557 277 P HA 0.019 nan 4.420 nan 0.000 0.268 277 P C -0.251 177.099 177.300 0.083 0.000 1.205 277 P CA 0.171 63.292 63.100 0.036 0.000 0.771 277 P CB 0.367 32.109 31.700 0.070 0.000 0.858 278 W N 2.706 124.054 121.300 0.080 0.000 2.305 278 W HA -0.250 4.410 4.660 -0.001 0.000 0.308 278 W C 2.108 178.713 176.519 0.143 0.000 1.226 278 W CA 1.223 58.635 57.345 0.112 0.000 1.253 278 W CB -0.365 29.146 29.460 0.086 0.000 1.146 278 W HN 0.430 nan 8.180 nan 0.000 0.507 279 K N 0.053 120.687 120.400 0.390 0.000 2.015 279 K HA -0.278 4.041 4.320 -0.001 0.000 0.216 279 K C 1.664 178.398 176.600 0.224 0.000 1.052 279 K CA 2.233 58.695 56.287 0.291 0.000 0.937 279 K CB -0.548 32.063 32.500 0.184 0.000 0.719 279 K HN 0.308 nan 8.250 nan 0.000 0.446 280 E N 0.287 120.575 120.200 0.146 0.000 2.077 280 E HA -0.192 4.158 4.350 -0.001 0.000 0.193 280 E C 2.143 178.773 176.600 0.050 0.000 0.989 280 E CA 1.020 57.456 56.400 0.060 0.000 0.800 280 E CB -0.167 29.546 29.700 0.023 0.000 0.746 280 E HN 0.363 nan 8.360 nan 0.000 0.452 281 A N 1.193 124.095 122.820 0.137 0.000 1.865 281 A HA -0.197 4.122 4.320 -0.001 0.000 0.217 281 A C 2.441 180.186 177.584 0.268 0.000 1.191 281 A CA 2.071 54.231 52.037 0.204 0.000 0.623 281 A CB -1.043 18.006 19.000 0.080 0.000 0.826 281 A HN 0.185 nan 8.150 nan 0.000 0.444 282 T N -0.398 114.425 114.554 0.448 0.000 2.720 282 T HA -0.203 4.147 4.350 -0.001 0.000 0.268 282 T C 2.072 176.898 174.700 0.211 0.000 1.037 282 T CA 1.580 63.951 62.100 0.452 0.000 1.144 282 T CB -0.274 68.967 68.868 0.621 0.000 0.864 282 T HN 0.626 nan 8.240 nan 0.000 0.444 283 Q N 0.607 120.488 119.800 0.136 0.000 2.030 283 Q HA -0.197 4.143 4.340 -0.001 0.000 0.204 283 Q C 2.164 178.121 176.000 -0.071 0.000 0.986 283 Q CA 1.309 57.130 55.803 0.030 0.000 0.843 283 Q CB 0.020 28.755 28.738 -0.004 0.000 0.904 283 Q HN 0.270 nan 8.270 nan 0.000 0.420 284 K N 0.456 120.731 120.400 -0.208 0.000 2.026 284 K HA -0.107 4.213 4.320 -0.001 0.000 0.208 284 K C 2.178 178.660 176.600 -0.196 0.000 1.048 284 K CA 1.149 57.180 56.287 -0.426 0.000 0.929 284 K CB -0.491 31.233 32.500 -1.294 0.000 0.713 284 K HN 0.364 nan 8.250 nan 0.000 0.439 285 I N 0.841 121.374 120.570 -0.063 0.000 2.127 285 I HA -0.248 3.922 4.170 -0.001 0.000 0.241 285 I C 2.253 178.319 176.117 -0.084 0.000 1.075 285 I CA 1.126 62.392 61.300 -0.056 0.000 1.334 285 I CB -0.345 37.459 38.000 -0.328 0.000 1.040 285 I HN -0.157 nan 8.210 nan 0.000 0.405 286 V N -0.078 119.811 119.914 -0.042 0.000 2.871 286 V HA -0.099 4.020 4.120 -0.001 0.000 0.256 286 V C 0.804 176.908 176.094 0.015 0.000 1.082 286 V CA 0.701 63.019 62.300 0.030 0.000 1.105 286 V CB -0.825 31.075 31.823 0.129 0.000 0.713 286 V HN 0.479 nan 8.190 nan 0.000 0.473 287 K N -0.527 119.863 120.400 -0.016 0.000 3.239 287 K HA -0.148 4.172 4.320 -0.001 0.000 0.270 287 K C 0.088 176.679 176.600 -0.015 0.000 1.083 287 K CA 0.334 56.604 56.287 -0.028 0.000 0.782 287 K CB -1.613 30.877 32.500 -0.016 0.000 1.290 287 K HN 0.533 nan 8.250 nan 0.000 0.474 288 A N 0.636 123.448 122.820 -0.013 0.000 2.293 288 A HA 0.490 4.810 4.320 -0.001 0.000 0.302 288 A C 1.278 178.848 177.584 -0.024 0.000 1.119 288 A CA 0.087 52.118 52.037 -0.009 0.000 0.823 288 A CB 0.749 19.751 19.000 0.003 0.000 1.097 288 A HN 0.499 nan 8.150 nan 0.000 0.491 289 S N 0.028 115.715 115.700 -0.022 0.000 2.603 289 S HA 0.214 4.684 4.470 -0.001 0.000 0.229 289 S C 0.620 175.204 174.600 -0.026 0.000 0.972 289 S CA 0.696 58.881 58.200 -0.025 0.000 0.935 289 S CB -0.388 62.799 63.200 -0.022 0.000 0.769 289 S HN 1.441 nan 8.310 nan 0.000 0.536 290 S N -1.082 114.603 115.700 -0.025 0.000 2.567 290 S HA 0.645 5.114 4.470 -0.001 0.000 0.270 290 S C -0.119 174.473 174.600 -0.013 0.000 1.152 290 S CA -0.162 58.025 58.200 -0.022 0.000 0.835 290 S CB 0.942 64.128 63.200 -0.023 0.000 1.115 290 S HN 0.459 nan 8.310 nan 0.000 0.459 291 A N 1.854 124.673 122.820 -0.002 0.000 2.276 291 A HA 0.424 4.744 4.320 -0.001 0.000 0.212 291 A C 0.982 178.576 177.584 0.016 0.000 1.230 291 A CA 0.386 52.438 52.037 0.025 0.000 0.844 291 A CB -0.670 18.353 19.000 0.037 0.000 0.860 291 A HN 0.894 nan 8.150 nan 0.000 0.486 292 S N -0.333 115.357 115.700 -0.017 0.000 2.565 292 S HA 0.109 4.578 4.470 -0.001 0.000 0.276 292 S C 1.111 175.651 174.600 -0.100 0.000 1.326 292 S CA 0.089 58.265 58.200 -0.040 0.000 1.045 292 S CB 0.873 64.048 63.200 -0.042 0.000 0.918 292 S HN 0.594 nan 8.310 nan 0.000 0.505 293 E N 2.827 122.947 120.200 -0.133 0.000 2.118 293 E HA -0.255 4.095 4.350 -0.001 0.000 0.195 293 E C 1.887 178.308 176.600 -0.298 0.000 0.992 293 E CA 1.555 57.773 56.400 -0.302 0.000 0.804 293 E CB -0.189 29.371 29.700 -0.233 0.000 0.741 293 E HN 0.877 nan 8.360 nan 0.000 0.458 294 Q N 0.044 119.742 119.800 -0.170 0.000 2.084 294 Q HA -0.193 4.146 4.340 -0.001 0.000 0.202 294 Q C 1.399 177.325 176.000 -0.123 0.000 0.978 294 Q CA 1.865 57.586 55.803 -0.136 0.000 0.844 294 Q CB 0.090 28.777 28.738 -0.086 0.000 0.898 294 Q HN 0.315 nan 8.270 nan 0.000 0.426 295 D N 0.354 120.692 120.400 -0.103 0.000 2.123 295 D HA -0.087 4.552 4.640 -0.001 0.000 0.200 295 D C 1.985 178.237 176.300 -0.080 0.000 0.976 295 D CA 0.897 54.852 54.000 -0.074 0.000 0.831 295 D CB -0.099 40.670 40.800 -0.051 0.000 0.974 295 D HN 0.358 nan 8.370 nan 0.000 0.469 296 I N 0.742 121.240 120.570 -0.119 0.000 2.179 296 I HA -0.227 3.942 4.170 -0.001 0.000 0.242 296 I C 2.439 178.489 176.117 -0.112 0.000 1.088 296 I CA 0.717 61.958 61.300 -0.098 0.000 1.357 296 I CB -0.201 37.712 38.000 -0.145 0.000 1.051 296 I HN -0.123 nan 8.210 nan 0.000 0.409 297 V N 0.003 119.772 119.914 -0.241 0.000 2.407 297 V HA -0.301 3.819 4.120 -0.001 0.000 0.248 297 V C 2.609 178.659 176.094 -0.072 0.000 1.055 297 V CA 2.150 64.348 62.300 -0.171 0.000 1.049 297 V CB -0.571 31.110 31.823 -0.236 0.000 0.662 297 V HN 0.460 nan 8.190 nan 0.000 0.455 298 S N -0.233 115.422 115.700 -0.075 0.000 2.348 298 S HA -0.236 4.234 4.470 -0.001 0.000 0.221 298 S C 2.122 176.718 174.600 -0.006 0.000 1.033 298 S CA 2.456 60.631 58.200 -0.042 0.000 1.010 298 S CB -0.421 62.752 63.200 -0.044 0.000 0.891 298 S HN 0.696 nan 8.310 nan 0.000 0.442 299 T N 2.495 117.050 114.554 0.001 0.000 2.746 299 T HA 0.008 4.358 4.350 -0.001 0.000 0.267 299 T C 1.755 176.493 174.700 0.063 0.000 1.039 299 T CA 1.559 63.675 62.100 0.027 0.000 1.142 299 T CB -0.392 68.492 68.868 0.026 0.000 0.866 299 T HN 0.409 nan 8.240 nan 0.000 0.444 300 I N 0.841 121.462 120.570 0.086 0.000 2.179 300 I HA -0.140 4.030 4.170 -0.001 0.000 0.242 300 I C 2.460 178.693 176.117 0.193 0.000 1.088 300 I CA 0.937 62.325 61.300 0.146 0.000 1.357 300 I CB -0.474 37.641 38.000 0.191 0.000 1.051 300 I HN 0.088 nan 8.210 nan 0.000 0.409 301 V N 0.981 120.987 119.914 0.153 0.000 2.407 301 V HA -0.252 3.867 4.120 -0.001 0.000 0.248 301 V C 2.565 178.768 176.094 0.181 0.000 1.055 301 V CA 2.223 64.632 62.300 0.182 0.000 1.049 301 V CB -0.790 31.021 31.823 -0.021 0.000 0.662 301 V HN 0.595 nan 8.190 nan 0.000 0.455 302 S N -0.197 115.563 115.700 0.100 0.000 2.461 302 S HA -0.087 4.383 4.470 -0.001 0.000 0.228 302 S C 1.449 176.094 174.600 0.074 0.000 1.005 302 S CA 1.377 59.620 58.200 0.072 0.000 0.942 302 S CB -0.549 62.675 63.200 0.040 0.000 0.776 302 S HN 0.756 nan 8.310 nan 0.000 0.514 303 N N 0.859 119.609 118.700 0.084 0.000 2.220 303 N HA 0.434 5.174 4.740 -0.001 0.000 0.195 303 N C 0.153 175.686 175.510 0.037 0.000 1.123 303 N CA 0.200 53.284 53.050 0.056 0.000 0.874 303 N CB 0.625 39.143 38.487 0.052 0.000 0.995 303 N HN 0.462 nan 8.380 nan 0.000 0.498 304 A N 0.673 123.530 122.820 0.062 0.000 2.346 304 A HA 0.642 4.961 4.320 -0.001 0.000 0.313 304 A C -0.058 177.427 177.584 -0.165 0.000 1.140 304 A CA -0.491 51.484 52.037 -0.103 0.000 0.826 304 A CB 0.841 19.716 19.000 -0.208 0.000 1.332 304 A HN 0.090 nan 8.150 nan 0.000 0.457 305 T N -1.471 112.822 114.554 -0.434 0.000 2.855 305 T HA 0.770 5.120 4.350 -0.001 0.000 0.281 305 T C -0.962 173.363 174.700 -0.625 0.000 1.007 305 T CA -0.337 61.586 62.100 -0.296 0.000 1.009 305 T CB 0.599 69.372 68.868 -0.158 0.000 0.983 305 T HN 0.364 nan 8.240 nan 0.000 0.455 306 F N 0.335 120.277 119.950 -0.014 0.000 2.569 306 F HA 0.446 4.973 4.527 -0.001 0.000 0.312 306 F C 1.239 177.036 175.800 -0.006 0.000 1.109 306 F CA -1.191 56.798 58.000 -0.017 0.000 0.919 306 F CB 2.107 41.093 39.000 -0.025 0.000 1.211 306 F HN 0.655 nan 8.300 nan 0.000 0.446 307 E N 0.792 121.087 120.200 0.158 0.000 2.268 307 E HA -0.022 4.328 4.350 -0.001 0.000 0.195 307 E C 0.199 176.856 176.600 0.095 0.000 0.995 307 E CA 1.107 57.567 56.400 0.100 0.000 0.836 307 E CB 0.175 29.920 29.700 0.075 0.000 0.763 307 E HN 0.567 nan 8.360 nan 0.000 0.491 308 S N -2.090 113.679 115.700 0.115 0.000 2.615 308 S HA 0.083 4.552 4.470 -0.001 0.000 0.268 308 S C 0.757 175.375 174.600 0.030 0.000 1.146 308 S CA -0.266 57.971 58.200 0.062 0.000 0.818 308 S CB 1.035 64.260 63.200 0.043 0.000 1.111 308 S HN 0.031 nan 8.310 nan 0.000 0.465 309 T N -0.960 113.585 114.554 -0.014 0.000 2.915 309 T HA -0.037 4.312 4.350 -0.001 0.000 0.269 309 T C 1.213 175.875 174.700 -0.063 0.000 1.071 309 T CA 1.440 63.499 62.100 -0.068 0.000 1.132 309 T CB -0.593 68.240 68.868 -0.059 0.000 0.878 309 T HN 0.601 nan 8.240 nan 0.000 0.479 310 E N 1.403 121.590 120.200 -0.021 0.000 2.072 310 E HA -0.097 4.253 4.350 -0.001 0.000 0.191 310 E C 2.195 178.796 176.600 0.002 0.000 0.985 310 E CA 1.339 57.733 56.400 -0.011 0.000 0.801 310 E CB -0.433 29.270 29.700 0.005 0.000 0.750 310 E HN 0.608 nan 8.360 nan 0.000 0.452 311 E N 1.476 121.697 120.200 0.036 0.000 2.051 311 E HA -0.203 4.146 4.350 -0.001 0.000 0.192 311 E C 2.139 178.799 176.600 0.100 0.000 0.991 311 E CA 1.465 57.919 56.400 0.091 0.000 0.799 311 E CB -0.138 29.650 29.700 0.146 0.000 0.748 311 E HN 0.270 nan 8.360 nan 0.000 0.449 312 Q N 0.268 120.055 119.800 -0.021 0.000 2.096 312 Q HA -0.258 4.082 4.340 -0.001 0.000 0.204 312 Q C 2.177 178.030 176.000 -0.246 0.000 0.982 312 Q CA 1.972 57.525 55.803 -0.416 0.000 0.850 312 Q CB -0.158 28.085 28.738 -0.824 0.000 0.901 312 Q HN 0.166 nan 8.270 nan 0.000 0.422 313 K N 0.252 120.564 120.400 -0.146 0.000 2.057 313 K HA -0.209 4.110 4.320 -0.001 0.000 0.207 313 K C 2.291 178.869 176.600 -0.038 0.000 1.049 313 K CA 1.285 57.519 56.287 -0.088 0.000 0.931 313 K CB -0.171 32.293 32.500 -0.060 0.000 0.714 313 K HN 0.100 nan 8.250 nan 0.000 0.440 314 R N 0.816 121.309 120.500 -0.013 0.000 2.070 314 R HA -0.127 4.212 4.340 -0.001 0.000 0.232 314 R C 2.300 178.602 176.300 0.003 0.000 1.138 314 R CA 1.918 58.027 56.100 0.015 0.000 0.936 314 R CB -0.385 29.939 30.300 0.040 0.000 0.839 314 R HN 0.243 nan 8.270 nan 0.000 0.429 315 I N 0.608 121.158 120.570 -0.033 0.000 2.208 315 I HA -0.267 3.903 4.170 -0.001 0.000 0.245 315 I C 2.387 178.367 176.117 -0.228 0.000 1.097 315 I CA 1.068 62.219 61.300 -0.248 0.000 1.363 315 I CB -0.242 37.651 38.000 -0.178 0.000 1.051 315 I HN 0.067 nan 8.210 nan 0.000 0.413 316 V N 1.175 121.056 119.914 -0.056 0.000 2.332 316 V HA -0.319 3.800 4.120 -0.001 0.000 0.248 316 V C 2.756 178.903 176.094 0.089 0.000 1.055 316 V CA 2.075 64.401 62.300 0.042 0.000 1.038 316 V CB -1.069 30.769 31.823 0.026 0.000 0.651 316 V HN 0.515 nan 8.190 nan 0.000 0.450 317 A N 0.465 123.319 122.820 0.057 0.000 1.933 317 A HA -0.092 4.227 4.320 -0.001 0.000 0.218 317 A C 2.421 180.083 177.584 0.129 0.000 1.175 317 A CA 1.950 54.043 52.037 0.094 0.000 0.628 317 A CB -1.203 17.834 19.000 0.061 0.000 0.814 317 A HN 0.533 nan 8.150 nan 0.000 0.444 318 G N -0.079 108.795 108.800 0.123 0.000 2.421 318 G HA2 -0.181 3.779 3.960 -0.001 0.000 0.216 318 G HA3 -0.181 3.779 3.960 -0.001 0.000 0.216 318 G C 1.552 176.637 174.900 0.308 0.000 1.171 318 G CA 1.037 46.332 45.100 0.326 0.000 0.775 318 G HN 0.434 nan 8.290 nan 0.000 0.543 319 L N 0.151 121.372 121.223 -0.002 0.000 2.042 319 L HA -0.096 4.243 4.340 -0.001 0.000 0.210 319 L C 2.823 179.388 176.870 -0.509 0.000 1.076 319 L CA 1.686 56.358 54.840 -0.280 0.000 0.749 319 L CB -0.341 41.462 42.059 -0.426 0.000 0.893 319 L HN 0.242 nan 8.230 nan 0.000 0.432 320 K N -0.450 119.775 120.400 -0.291 0.000 2.097 320 K HA -0.257 4.063 4.320 -0.001 0.000 0.205 320 K C 2.110 178.662 176.600 -0.080 0.000 1.050 320 K CA 1.541 57.717 56.287 -0.185 0.000 0.938 320 K CB -0.299 32.317 32.500 0.195 0.000 0.718 320 K HN 0.296 nan 8.250 nan 0.000 0.442 321 W N 1.554 122.782 121.300 -0.121 0.000 2.342 321 W HA -0.177 4.483 4.660 -0.001 0.000 0.297 321 W C 1.240 177.678 176.519 -0.136 0.000 1.213 321 W CA 1.311 58.606 57.345 -0.082 0.000 1.251 321 W CB -0.206 29.235 29.460 -0.033 0.000 1.136 321 W HN 0.013 nan 8.180 nan 0.000 0.526 322 L N 0.763 121.821 121.223 -0.275 0.000 2.265 322 L HA 0.019 4.359 4.340 -0.001 0.000 0.215 322 L C 2.043 178.544 176.870 -0.615 0.000 1.117 322 L CA 1.263 55.772 54.840 -0.552 0.000 0.782 322 L CB -1.152 40.665 42.059 -0.403 0.000 0.914 322 L HN 0.363 nan 8.230 nan 0.000 0.441 323 G N 0.519 109.001 108.800 -0.531 0.000 2.132 323 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.228 323 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.228 323 G C 0.740 175.278 174.900 -0.605 0.000 1.000 323 G CA 0.343 45.183 45.100 -0.433 0.000 0.693 323 G HN 0.545 nan 8.290 nan 0.000 0.515 324 I N -3.327 116.709 120.570 -0.889 0.000 3.444 324 I HA 0.370 4.539 4.170 -0.001 0.000 0.287 324 I C 1.752 177.807 176.117 -0.103 0.000 1.302 324 I CA 0.487 61.261 61.300 -0.876 0.000 1.368 324 I CB -0.297 37.102 38.000 -1.002 0.000 1.048 324 I HN 0.182 nan 8.210 nan 0.000 0.487 325 F N 1.324 121.247 119.950 -0.045 0.000 2.704 325 F HA 0.225 4.752 4.527 -0.001 0.000 0.304 325 F C 1.813 177.656 175.800 0.072 0.000 1.094 325 F CA -0.600 57.426 58.000 0.043 0.000 1.275 325 F CB 0.295 39.302 39.000 0.011 0.000 1.073 325 F HN 0.131 nan 8.300 nan 0.000 0.586 326 S N -0.373 115.460 115.700 0.222 0.000 2.652 326 S HA 0.095 4.565 4.470 -0.001 0.000 0.267 326 S C 0.737 175.461 174.600 0.207 0.000 1.201 326 S CA -0.557 57.750 58.200 0.178 0.000 0.996 326 S CB 0.768 64.034 63.200 0.109 0.000 1.054 326 S HN 0.089 nan 8.310 nan 0.000 0.561 327 D N -0.360 120.130 120.400 0.150 0.000 2.346 327 D HA 0.077 4.716 4.640 -0.001 0.000 0.206 327 D C 0.405 176.783 176.300 0.129 0.000 1.001 327 D CA 0.253 54.330 54.000 0.127 0.000 0.871 327 D CB -0.051 40.800 40.800 0.084 0.000 0.943 327 D HN 0.536 nan 8.370 nan 0.000 0.518 328 K N 2.095 122.588 120.400 0.154 0.000 2.511 328 K HA -0.054 4.266 4.320 -0.001 0.000 0.280 328 K C 0.006 176.688 176.600 0.137 0.000 1.008 328 K CA 0.310 56.685 56.287 0.147 0.000 1.050 328 K CB 0.555 33.161 32.500 0.177 0.000 0.889 328 K HN -0.172 nan 8.250 nan 0.000 0.484 329 K N 4.949 125.372 120.400 0.039 0.000 2.270 329 K HA 0.124 4.443 4.320 -0.001 0.000 0.276 329 K C 0.567 177.060 176.600 -0.179 0.000 1.023 329 K CA -0.378 55.870 56.287 -0.064 0.000 0.955 329 K CB 0.456 32.928 32.500 -0.047 0.000 0.975 329 K HN 0.540 nan 8.250 nan 0.000 0.471 330 I N -1.328 118.983 120.570 -0.431 0.000 3.004 330 I HA 0.103 4.273 4.170 -0.001 0.000 0.287 330 I C -0.169 175.777 176.117 -0.285 0.000 1.144 330 I CA -0.262 60.656 61.300 -0.637 0.000 1.353 330 I CB 0.868 38.272 38.000 -0.993 0.000 1.417 330 I HN 0.309 nan 8.210 nan 0.000 0.602 331 T N 5.129 119.564 114.554 -0.198 0.000 2.891 331 T HA 0.335 4.684 4.350 -0.001 0.000 0.315 331 T C -2.375 172.252 174.700 -0.120 0.000 1.054 331 T CA -0.938 61.102 62.100 -0.100 0.000 0.958 331 T CB 0.272 69.122 68.868 -0.029 0.000 1.008 331 T HN 0.494 nan 8.240 nan 0.000 0.521 332 P HA 0.106 nan 4.420 nan 0.000 0.258 332 P C 0.278 177.521 177.300 -0.094 0.000 1.187 332 P CA 0.151 63.176 63.100 -0.125 0.000 0.767 332 P CB 0.380 32.017 31.700 -0.105 0.000 0.770 333 R N 2.850 123.291 120.500 -0.099 0.000 2.642 333 R HA 0.256 4.595 4.340 -0.001 0.000 0.435 333 R C 1.363 177.609 176.300 -0.090 0.000 1.046 333 R CA 0.294 56.350 56.100 -0.073 0.000 1.103 333 R CB 0.361 30.635 30.300 -0.043 0.000 1.425 333 R HN 0.752 nan 8.270 nan 0.000 0.586 334 G N 1.853 110.576 108.800 -0.128 0.000 2.779 334 G HA2 -0.440 3.520 3.960 -0.001 0.000 0.230 334 G HA3 -0.440 3.520 3.960 -0.001 0.000 0.230 334 G C 0.098 174.882 174.900 -0.193 0.000 1.243 334 G CA 0.967 45.975 45.100 -0.154 0.000 0.769 334 G HN 0.553 nan 8.290 nan 0.000 0.516 335 N N -0.323 118.294 118.700 -0.138 0.000 2.381 335 N HA 0.791 5.530 4.740 -0.001 0.000 0.294 335 N C 1.057 176.522 175.510 -0.075 0.000 1.216 335 N CA 0.583 53.557 53.050 -0.126 0.000 0.803 335 N CB 1.254 39.695 38.487 -0.076 0.000 1.372 335 N HN 0.794 nan 8.380 nan 0.000 0.500 336 A N 0.724 123.512 122.820 -0.053 0.000 1.851 336 A HA -0.161 4.158 4.320 -0.001 0.000 0.216 336 A C 1.884 179.557 177.584 0.149 0.000 1.195 336 A CA 1.548 53.606 52.037 0.035 0.000 0.622 336 A CB -1.315 17.664 19.000 -0.035 0.000 0.831 336 A HN 0.752 nan 8.150 nan 0.000 0.444 337 L N -0.428 120.860 121.223 0.108 0.000 1.978 337 L HA -0.290 4.050 4.340 -0.001 0.000 0.218 337 L C 1.974 178.908 176.870 0.108 0.000 1.075 337 L CA 2.571 57.483 54.840 0.121 0.000 0.767 337 L CB -0.515 41.585 42.059 0.067 0.000 0.890 337 L HN 0.400 nan 8.230 nan 0.000 0.434 338 D N -1.170 119.263 120.400 0.055 0.000 2.178 338 D HA -0.138 4.501 4.640 -0.001 0.000 0.202 338 D C 2.096 178.434 176.300 0.063 0.000 0.974 338 D CA 1.718 55.739 54.000 0.035 0.000 0.841 338 D CB -0.058 40.738 40.800 -0.006 0.000 0.953 338 D HN 0.444 nan 8.370 nan 0.000 0.478 339 T N 1.264 115.869 114.554 0.085 0.000 2.857 339 T HA -0.099 4.251 4.350 -0.001 0.000 0.266 339 T C 1.925 176.805 174.700 0.301 0.000 1.048 339 T CA 0.335 62.496 62.100 0.102 0.000 1.139 339 T CB -0.144 68.734 68.868 0.018 0.000 0.874 339 T HN 0.040 nan 8.240 nan 0.000 0.455 340 L N 0.897 122.366 121.223 0.409 0.000 2.056 340 L HA 0.042 4.381 4.340 -0.001 0.000 0.207 340 L C 2.622 179.642 176.870 0.250 0.000 1.078 340 L CA 1.376 56.489 54.840 0.454 0.000 0.749 340 L CB -1.081 41.221 42.059 0.405 0.000 0.901 340 L HN 0.347 nan 8.230 nan 0.000 0.433 341 C N -0.241 119.162 119.300 0.171 0.000 2.401 341 C HA -0.186 4.274 4.460 -0.001 0.000 0.276 341 C C 3.017 178.052 174.990 0.074 0.000 1.233 341 C CA 0.940 60.014 59.018 0.092 0.000 1.753 341 C CB -1.430 26.325 27.740 0.024 0.000 2.029 341 C HN 0.708 nan 8.230 nan 0.000 0.478 342 A N -0.971 121.906 122.820 0.095 0.000 1.940 342 A HA -0.160 4.159 4.320 -0.001 0.000 0.219 342 A C 2.285 179.938 177.584 0.115 0.000 1.176 342 A CA 2.592 54.675 52.037 0.077 0.000 0.631 342 A CB -1.072 17.969 19.000 0.068 0.000 0.814 342 A HN 0.632 nan 8.150 nan 0.000 0.446 343 T N 0.090 114.758 114.554 0.191 0.000 2.942 343 T HA 0.073 4.422 4.350 -0.001 0.000 0.265 343 T C 1.744 176.487 174.700 0.071 0.000 1.062 343 T CA 1.000 63.196 62.100 0.160 0.000 1.139 343 T CB -0.259 68.755 68.868 0.244 0.000 0.883 343 T HN 0.376 nan 8.240 nan 0.000 0.468 344 L N 0.744 122.039 121.223 0.120 0.000 2.056 344 L HA -0.051 4.289 4.340 -0.001 0.000 0.207 344 L C 2.554 179.641 176.870 0.360 0.000 1.078 344 L CA 1.394 56.365 54.840 0.218 0.000 0.749 344 L CB -0.593 41.667 42.059 0.335 0.000 0.901 344 L HN 0.299 nan 8.230 nan 0.000 0.433 345 E N -0.047 120.282 120.200 0.216 0.000 2.204 345 E HA -0.243 4.106 4.350 -0.001 0.000 0.195 345 E C 2.026 178.724 176.600 0.164 0.000 0.990 345 E CA 0.945 57.434 56.400 0.148 0.000 0.821 345 E CB 0.061 29.744 29.700 -0.028 0.000 0.750 345 E HN 0.460 nan 8.360 nan 0.000 0.477 346 E N 0.610 120.875 120.200 0.108 0.000 2.051 346 E HA -0.092 4.257 4.350 -0.001 0.000 0.189 346 E C 1.432 178.057 176.600 0.042 0.000 0.979 346 E CA 0.813 57.249 56.400 0.060 0.000 0.803 346 E CB 0.272 29.988 29.700 0.027 0.000 0.761 346 E HN 0.022 nan 8.360 nan 0.000 0.451 347 K N -0.686 119.715 120.400 0.001 0.000 2.367 347 K HA 0.186 4.506 4.320 -0.001 0.000 0.194 347 K C 0.581 177.268 176.600 0.146 0.000 1.027 347 K CA 0.116 56.371 56.287 -0.054 0.000 1.075 347 K CB 0.543 32.752 32.500 -0.486 0.000 0.845 347 K HN 0.103 nan 8.250 nan 0.000 0.529 348 M N 0.962 120.668 119.600 0.177 0.000 2.876 348 M HA 0.177 4.656 4.480 -0.001 0.000 0.367 348 M C -0.497 175.821 176.300 0.030 0.000 1.242 348 M CA -0.311 55.036 55.300 0.078 0.000 0.889 348 M CB 1.039 33.591 32.600 -0.081 0.000 1.353 348 M HN -0.143 nan 8.290 nan 0.000 0.511 349 Q N 0.196 120.070 119.800 0.122 0.000 2.227 349 Q HA 0.493 4.832 4.340 -0.001 0.000 0.245 349 Q C -1.004 175.031 176.000 0.059 0.000 0.926 349 Q CA -0.087 55.825 55.803 0.181 0.000 0.895 349 Q CB 1.042 29.918 28.738 0.231 0.000 1.230 349 Q HN 0.260 nan 8.270 nan 0.000 0.450 350 F N 1.604 121.637 119.950 0.137 0.000 2.484 350 F HA 0.178 4.704 4.527 -0.001 0.000 0.360 350 F C 0.805 176.666 175.800 0.101 0.000 1.101 350 F CA 0.327 58.384 58.000 0.095 0.000 1.251 350 F CB 0.739 39.793 39.000 0.091 0.000 1.132 350 F HN 0.448 nan 8.300 nan 0.000 0.570 351 E N 0.591 120.944 120.200 0.255 0.000 2.243 351 E HA 0.207 4.557 4.350 -0.001 0.000 0.260 351 E C -0.838 175.858 176.600 0.160 0.000 0.985 351 E CA -1.269 55.236 56.400 0.176 0.000 0.858 351 E CB 0.810 30.584 29.700 0.123 0.000 1.210 351 E HN 0.378 nan 8.360 nan 0.000 0.411 352 E N 0.082 120.351 120.200 0.116 0.000 2.900 352 E HA -0.096 4.254 4.350 -0.001 0.000 0.259 352 E C 0.755 177.407 176.600 0.086 0.000 0.918 352 E CA 1.783 58.237 56.400 0.090 0.000 0.960 352 E CB -0.211 29.530 29.700 0.069 0.000 0.908 352 E HN 0.711 nan 8.360 nan 0.000 0.511 353 G N 3.512 112.358 108.800 0.076 0.000 2.234 353 G HA2 -0.335 3.625 3.960 -0.001 0.000 0.260 353 G HA3 -0.335 3.625 3.960 -0.001 0.000 0.260 353 G C 0.161 175.111 174.900 0.083 0.000 0.987 353 G CA 0.497 45.636 45.100 0.064 0.000 0.625 353 G HN 0.568 nan 8.290 nan 0.000 0.532 354 E N 0.441 120.719 120.200 0.130 0.000 2.342 354 E HA 0.607 4.957 4.350 -0.001 0.000 0.257 354 E C 0.653 177.341 176.600 0.146 0.000 1.150 354 E CA -0.423 56.090 56.400 0.188 0.000 0.926 354 E CB 0.807 30.692 29.700 0.309 0.000 1.074 354 E HN 0.591 nan 8.360 nan 0.000 0.449 355 R N 0.994 121.589 120.500 0.158 0.000 2.739 355 R HA 0.222 4.561 4.340 -0.001 0.000 0.271 355 R C -1.476 174.806 176.300 -0.030 0.000 1.010 355 R CA -0.738 55.358 56.100 -0.006 0.000 0.897 355 R CB 1.410 31.757 30.300 0.077 0.000 1.236 355 R HN 0.599 nan 8.270 nan 0.000 0.466 356 D N 1.740 121.974 120.400 -0.276 0.000 2.549 356 D HA 0.521 5.160 4.640 -0.001 0.000 0.270 356 D C -0.628 175.663 176.300 -0.015 0.000 1.181 356 D CA -0.620 53.282 54.000 -0.164 0.000 1.070 356 D CB 1.232 41.797 40.800 -0.393 0.000 1.154 356 D HN 0.350 nan 8.370 nan 0.000 0.602 357 L N -0.584 120.602 121.223 -0.061 0.000 2.493 357 L HA 0.497 4.837 4.340 -0.001 0.000 0.265 357 L C -1.849 174.891 176.870 -0.218 0.000 0.954 357 L CA -0.679 54.038 54.840 -0.204 0.000 0.844 357 L CB 2.124 44.037 42.059 -0.243 0.000 1.302 357 L HN 0.286 nan 8.230 nan 0.000 0.405 358 V N 5.614 125.381 119.914 -0.244 0.000 2.384 358 V HA 0.616 4.735 4.120 -0.001 0.000 0.287 358 V C -0.335 175.587 176.094 -0.286 0.000 1.020 358 V CA -0.295 61.859 62.300 -0.243 0.000 0.850 358 V CB 1.558 33.265 31.823 -0.193 0.000 0.987 358 V HN 0.875 nan 8.190 nan 0.000 0.436 359 M N 7.198 126.580 119.600 -0.364 0.000 2.134 359 M HA 0.694 5.173 4.480 -0.001 0.000 0.310 359 M C -1.692 174.351 176.300 -0.427 0.000 0.966 359 M CA -0.509 54.540 55.300 -0.417 0.000 0.922 359 M CB 1.391 33.605 32.600 -0.644 0.000 1.537 359 M HN 0.544 nan 8.290 nan 0.000 0.424 360 L N 4.656 125.671 121.223 -0.346 0.000 2.409 360 L HA 0.690 5.029 4.340 -0.001 0.000 0.272 360 L C -1.732 174.926 176.870 -0.352 0.000 0.980 360 L CA 0.138 54.757 54.840 -0.369 0.000 0.826 360 L CB 1.973 43.838 42.059 -0.322 0.000 1.268 360 L HN 0.836 nan 8.230 nan 0.000 0.407 361 Q N 3.950 123.508 119.800 -0.404 0.000 2.263 361 Q HA 0.381 4.721 4.340 -0.001 0.000 0.262 361 Q C -1.650 174.127 176.000 -0.373 0.000 0.984 361 Q CA -0.654 54.963 55.803 -0.310 0.000 0.813 361 Q CB 1.359 29.971 28.738 -0.210 0.000 1.299 361 Q HN 0.739 nan 8.270 nan 0.000 0.428 362 H N 2.497 121.468 119.070 -0.165 0.000 2.481 362 H HA 0.420 4.975 4.556 -0.001 0.000 0.339 362 H C -0.732 174.341 175.328 -0.425 0.000 1.131 362 H CA -0.293 55.515 56.048 -0.401 0.000 1.301 362 H CB 1.731 31.326 29.762 -0.280 0.000 1.476 362 H HN 0.418 nan 8.280 nan 0.000 0.529 363 K N 2.611 122.672 120.400 -0.565 0.000 2.443 363 K HA 0.354 4.673 4.320 -0.001 0.000 0.252 363 K C -1.715 174.595 176.600 -0.484 0.000 0.933 363 K CA -0.588 55.517 56.287 -0.303 0.000 0.792 363 K CB 1.092 33.532 32.500 -0.099 0.000 1.185 363 K HN 0.280 nan 8.250 nan 0.000 0.425 364 F N 2.352 122.351 119.950 0.081 0.000 2.507 364 F HA 0.311 4.838 4.527 -0.001 0.000 0.328 364 F C 0.029 175.883 175.800 0.090 0.000 1.136 364 F CA -0.980 57.087 58.000 0.111 0.000 0.930 364 F CB 1.680 40.753 39.000 0.122 0.000 1.166 364 F HN 0.224 nan 8.300 nan 0.000 0.436 365 E N 4.676 125.024 120.200 0.246 0.000 2.089 365 E HA 0.428 4.777 4.350 -0.001 0.000 0.284 365 E C -0.334 176.372 176.600 0.176 0.000 1.023 365 E CA -0.102 56.401 56.400 0.173 0.000 0.819 365 E CB 1.518 31.297 29.700 0.132 0.000 1.076 365 E HN 0.547 nan 8.360 nan 0.000 0.396 366 I N 1.397 122.055 120.570 0.145 0.000 2.562 366 I HA 0.233 4.403 4.170 -0.001 0.000 0.301 366 I C 0.484 176.652 176.117 0.085 0.000 1.003 366 I CA -0.707 60.662 61.300 0.114 0.000 1.127 366 I CB 1.735 39.786 38.000 0.085 0.000 1.304 366 I HN 0.294 nan 8.210 nan 0.000 0.446 367 E N 6.024 126.271 120.200 0.079 0.000 2.149 367 E HA 0.254 4.603 4.350 -0.001 0.000 0.255 367 E C -0.851 175.781 176.600 0.054 0.000 0.888 367 E CA -0.695 55.743 56.400 0.063 0.000 0.742 367 E CB 0.685 30.423 29.700 0.063 0.000 1.164 367 E HN 0.523 nan 8.360 nan 0.000 0.422 368 N N 3.070 121.796 118.700 0.044 0.000 2.297 368 N HA -0.069 4.670 4.740 -0.001 0.000 0.232 368 N C 0.886 176.415 175.510 0.031 0.000 1.311 368 N CA 0.093 53.163 53.050 0.035 0.000 0.897 368 N CB 0.642 39.145 38.487 0.027 0.000 1.137 368 N HN 0.540 nan 8.380 nan 0.000 0.449 369 K N 0.485 120.900 120.400 0.025 0.000 2.063 369 K HA -0.184 4.136 4.320 -0.001 0.000 0.208 369 K C 0.431 177.041 176.600 0.017 0.000 1.048 369 K CA 1.672 57.971 56.287 0.020 0.000 0.928 369 K CB -0.091 32.418 32.500 0.015 0.000 0.713 369 K HN 0.586 nan 8.250 nan 0.000 0.442 370 D N -1.197 119.213 120.400 0.017 0.000 2.323 370 D HA 0.039 4.679 4.640 -0.001 0.000 0.239 370 D C 0.977 177.288 176.300 0.018 0.000 1.129 370 D CA 0.756 54.766 54.000 0.015 0.000 0.865 370 D CB 0.013 40.821 40.800 0.014 0.000 0.913 370 D HN 0.455 nan 8.370 nan 0.000 0.517 371 G N -0.459 108.354 108.800 0.021 0.000 2.234 371 G HA2 -0.324 3.635 3.960 -0.001 0.000 0.260 371 G HA3 -0.324 3.635 3.960 -0.001 0.000 0.260 371 G C 0.477 175.393 174.900 0.027 0.000 0.987 371 G CA 0.447 45.561 45.100 0.024 0.000 0.625 371 G HN 0.688 nan 8.290 nan 0.000 0.532 372 S N -0.093 115.622 115.700 0.026 0.000 2.589 372 S HA 0.635 5.104 4.470 -0.001 0.000 0.265 372 S C 0.665 175.286 174.600 0.035 0.000 1.342 372 S CA 0.332 58.549 58.200 0.028 0.000 1.005 372 S CB 0.509 63.724 63.200 0.025 0.000 0.909 372 S HN 0.555 nan 8.310 nan 0.000 0.555 373 R N 1.278 121.800 120.500 0.037 0.000 2.744 373 R HA 0.522 4.861 4.340 -0.001 0.000 0.279 373 R C -1.090 175.239 176.300 0.048 0.000 0.977 373 R CA -0.718 55.409 56.100 0.046 0.000 0.906 373 R CB 1.891 32.220 30.300 0.047 0.000 1.197 373 R HN 0.878 nan 8.270 nan 0.000 0.463 374 E N 0.389 120.625 120.200 0.059 0.000 2.407 374 E HA 0.389 4.739 4.350 -0.001 0.000 0.279 374 E C -1.462 175.190 176.600 0.087 0.000 1.012 374 E CA -0.932 55.506 56.400 0.064 0.000 0.800 374 E CB 2.099 31.832 29.700 0.055 0.000 1.276 374 E HN 0.272 nan 8.360 nan 0.000 0.452 375 T N 1.510 116.120 114.554 0.092 0.000 2.792 375 T HA 0.491 4.840 4.350 -0.001 0.000 0.280 375 T C -0.624 174.159 174.700 0.139 0.000 0.990 375 T CA -0.845 61.327 62.100 0.120 0.000 0.960 375 T CB 0.826 69.753 68.868 0.098 0.000 0.939 375 T HN 0.250 nan 8.240 nan 0.000 0.439 376 R N 1.887 122.512 120.500 0.209 0.000 2.740 376 R HA 0.724 5.063 4.340 -0.001 0.000 0.282 376 R C -0.305 176.200 176.300 0.342 0.000 0.969 376 R CA -0.804 55.438 56.100 0.237 0.000 0.918 376 R CB 2.026 32.441 30.300 0.191 0.000 1.175 376 R HN 0.782 nan 8.270 nan 0.000 0.464 377 T N -2.305 112.409 114.554 0.268 0.000 2.893 377 T HA 0.433 4.783 4.350 -0.001 0.000 0.291 377 T C -0.432 174.435 174.700 0.278 0.000 1.028 377 T CA -0.776 61.472 62.100 0.247 0.000 0.995 377 T CB 2.001 70.952 68.868 0.139 0.000 1.051 377 T HN 0.326 nan 8.240 nan 0.000 0.470 378 S N 1.340 117.225 115.700 0.310 0.000 2.707 378 S HA 0.674 5.143 4.470 -0.001 0.000 0.312 378 S C -0.849 173.839 174.600 0.146 0.000 1.116 378 S CA -0.566 57.815 58.200 0.302 0.000 1.078 378 S CB 0.393 63.925 63.200 0.553 0.000 0.997 378 S HN 0.821 nan 8.310 nan 0.000 0.477 379 S N 3.615 119.356 115.700 0.067 0.000 2.566 379 S HA 0.804 5.273 4.470 -0.001 0.000 0.298 379 S C -1.519 173.056 174.600 -0.041 0.000 1.083 379 S CA -0.706 57.494 58.200 0.001 0.000 0.978 379 S CB 1.675 64.925 63.200 0.082 0.000 1.073 379 S HN 0.712 nan 8.310 nan 0.000 0.491 380 L N 1.882 123.057 121.223 -0.079 0.000 2.528 380 L HA 0.668 5.008 4.340 -0.001 0.000 0.267 380 L C -1.588 175.237 176.870 -0.076 0.000 0.961 380 L CA -0.353 54.435 54.840 -0.088 0.000 0.866 380 L CB 1.208 43.179 42.059 -0.147 0.000 1.248 380 L HN 0.883 nan 8.230 nan 0.000 0.404 381 C N 4.916 124.210 119.300 -0.010 0.000 2.407 381 C HA 0.795 5.254 4.460 -0.001 0.000 0.328 381 C C -0.702 174.277 174.990 -0.019 0.000 1.137 381 C CA -0.183 58.830 59.018 -0.009 0.000 1.390 381 C CB 0.292 28.137 27.740 0.174 0.000 1.989 381 C HN 0.990 nan 8.230 nan 0.000 0.432 382 E N 4.106 124.242 120.200 -0.108 0.000 2.292 382 E HA 0.535 4.884 4.350 -0.001 0.000 0.272 382 E C -1.697 174.831 176.600 -0.119 0.000 0.881 382 E CA -0.445 55.930 56.400 -0.042 0.000 0.754 382 E CB 1.371 31.067 29.700 -0.008 0.000 1.201 382 E HN 0.694 nan 8.360 nan 0.000 0.425 383 Y N 0.997 121.321 120.300 0.040 0.000 2.320 383 Y HA 0.520 5.070 4.550 -0.001 0.000 0.324 383 Y C 1.039 176.940 175.900 0.002 0.000 1.190 383 Y CA 0.006 58.125 58.100 0.032 0.000 1.215 383 Y CB 1.776 40.267 38.460 0.052 0.000 1.221 383 Y HN 0.603 nan 8.280 nan 0.000 0.486 384 G N 0.423 109.293 108.800 0.117 0.000 2.528 384 G HA2 0.514 4.473 3.960 -0.001 0.000 0.289 384 G HA3 0.514 4.473 3.960 -0.001 0.000 0.289 384 G C -0.754 174.176 174.900 0.049 0.000 1.192 384 G CA -0.623 44.502 45.100 0.042 0.000 0.921 384 G HN 0.843 nan 8.290 nan 0.000 0.512 385 A N 0.688 123.525 122.820 0.029 0.000 2.425 385 A HA 0.587 4.907 4.320 -0.001 0.000 0.249 385 A C -2.082 175.505 177.584 0.004 0.000 1.084 385 A CA -0.905 51.141 52.037 0.014 0.000 0.781 385 A CB 0.036 19.035 19.000 -0.002 0.000 1.019 385 A HN 0.458 nan 8.150 nan 0.000 0.490 386 P HA 0.057 nan 4.420 nan 0.000 0.268 386 P C -0.209 177.106 177.300 0.024 0.000 1.205 386 P CA -0.140 62.971 63.100 0.018 0.000 0.771 386 P CB 0.269 31.982 31.700 0.020 0.000 0.858 387 I N 2.594 123.189 120.570 0.041 0.000 2.741 387 I HA 0.040 4.209 4.170 -0.001 0.000 0.288 387 I C 1.772 177.924 176.117 0.057 0.000 1.192 387 I CA 1.464 62.802 61.300 0.063 0.000 1.426 387 I CB -0.988 37.079 38.000 0.112 0.000 1.367 387 I HN 0.822 nan 8.210 nan 0.000 0.563 388 G N 4.656 113.486 108.800 0.051 0.000 2.218 388 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.216 388 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.216 388 G C 0.876 175.792 174.900 0.027 0.000 0.994 388 G CA 0.421 45.546 45.100 0.041 0.000 0.637 388 G HN 0.656 nan 8.290 nan 0.000 0.505 389 S N 0.110 115.822 115.700 0.021 0.000 2.528 389 S HA 0.413 4.882 4.470 -0.001 0.000 0.219 389 S C 2.301 176.900 174.600 -0.001 0.000 0.985 389 S CA 1.527 59.730 58.200 0.006 0.000 0.914 389 S CB 0.283 63.482 63.200 -0.001 0.000 0.776 389 S HN 2.373 nan 8.310 nan 0.000 0.526 390 G N 0.559 109.366 108.800 0.012 0.000 2.179 390 G HA2 -0.137 3.822 3.960 -0.001 0.000 0.260 390 G HA3 -0.137 3.822 3.960 -0.001 0.000 0.260 390 G C 0.438 175.328 174.900 -0.016 0.000 0.977 390 G CA 0.004 45.111 45.100 0.011 0.000 0.641 390 G HN 1.082 nan 8.290 nan 0.000 0.533 391 G N -1.080 107.700 108.800 -0.033 0.000 2.547 391 G HA2 0.573 4.533 3.960 -0.001 0.000 0.291 391 G HA3 0.573 4.533 3.960 -0.001 0.000 0.291 391 G C -0.158 174.755 174.900 0.023 0.000 1.211 391 G CA -0.749 44.287 45.100 -0.107 0.000 0.950 391 G HN 0.219 nan 8.290 nan 0.000 0.504 392 Y N 0.055 120.362 120.300 0.011 0.000 2.304 392 Y HA 0.374 4.924 4.550 -0.001 0.000 0.327 392 Y C 1.371 177.261 175.900 -0.017 0.000 1.209 392 Y CA -1.454 56.648 58.100 0.004 0.000 1.299 392 Y CB 0.805 39.266 38.460 0.002 0.000 1.249 392 Y HN 0.562 nan 8.280 nan 0.000 0.519 393 S N 0.440 116.224 115.700 0.140 0.000 2.624 393 S HA 0.458 4.928 4.470 -0.001 0.000 0.263 393 S C 1.185 175.799 174.600 0.023 0.000 1.287 393 S CA -0.344 57.856 58.200 -0.000 0.000 0.990 393 S CB 1.118 64.266 63.200 -0.087 0.000 0.950 393 S HN 0.819 nan 8.310 nan 0.000 0.561 394 A N 1.083 123.886 122.820 -0.029 0.000 1.902 394 A HA -0.070 4.250 4.320 -0.001 0.000 0.217 394 A C 2.092 179.643 177.584 -0.054 0.000 1.181 394 A CA 1.861 53.881 52.037 -0.027 0.000 0.623 394 A CB -0.957 18.006 19.000 -0.062 0.000 0.818 394 A HN 0.865 nan 8.150 nan 0.000 0.443 395 M N 0.467 120.023 119.600 -0.072 0.000 2.065 395 M HA -0.066 4.413 4.480 -0.001 0.000 0.259 395 M C 2.189 178.449 176.300 -0.067 0.000 1.069 395 M CA 1.882 57.134 55.300 -0.080 0.000 1.110 395 M CB -0.870 31.708 32.600 -0.037 0.000 1.328 395 M HN 0.372 nan 8.290 nan 0.000 0.405 396 A N -0.175 122.625 122.820 -0.032 0.000 1.883 396 A HA -0.244 4.076 4.320 -0.001 0.000 0.217 396 A C 2.291 179.773 177.584 -0.170 0.000 1.186 396 A CA 2.269 54.263 52.037 -0.071 0.000 0.624 396 A CB -0.924 18.046 19.000 -0.050 0.000 0.822 396 A HN 0.647 nan 8.150 nan 0.000 0.444 397 K N -0.239 120.096 120.400 -0.110 0.000 2.002 397 K HA -0.063 4.257 4.320 -0.001 0.000 0.209 397 K C 1.678 178.209 176.600 -0.114 0.000 1.048 397 K CA 1.588 57.821 56.287 -0.089 0.000 0.930 397 K CB -0.344 32.226 32.500 0.117 0.000 0.714 397 K HN 0.451 nan 8.250 nan 0.000 0.438 398 L N 0.825 121.992 121.223 -0.092 0.000 2.551 398 L HA -0.064 4.275 4.340 -0.001 0.000 0.228 398 L C 1.816 178.607 176.870 -0.131 0.000 1.153 398 L CA 0.020 54.797 54.840 -0.106 0.000 0.851 398 L CB 0.194 42.190 42.059 -0.104 0.000 0.959 398 L HN 0.078 nan 8.230 nan 0.000 0.451 399 V N -1.099 118.730 119.914 -0.141 0.000 2.743 399 V HA 0.125 4.245 4.120 -0.001 0.000 0.237 399 V C 2.437 178.446 176.094 -0.141 0.000 1.113 399 V CA 1.239 63.455 62.300 -0.139 0.000 1.141 399 V CB -0.383 31.366 31.823 -0.124 0.000 0.873 399 V HN 0.376 nan 8.190 nan 0.000 0.486 400 G N 0.227 108.928 108.800 -0.164 0.000 2.422 400 G HA2 -0.167 3.792 3.960 -0.001 0.000 0.218 400 G HA3 -0.167 3.792 3.960 -0.001 0.000 0.218 400 G C 1.592 176.357 174.900 -0.225 0.000 1.146 400 G CA 1.433 46.419 45.100 -0.191 0.000 0.769 400 G HN 0.332 nan 8.290 nan 0.000 0.547 401 V N 1.632 121.384 119.914 -0.270 0.000 2.323 401 V HA -0.056 4.063 4.120 -0.001 0.000 0.244 401 V C 0.246 176.157 176.094 -0.306 0.000 1.041 401 V CA 1.836 63.914 62.300 -0.369 0.000 1.025 401 V CB -0.852 30.661 31.823 -0.517 0.000 0.656 401 V HN 0.249 nan 8.190 nan 0.000 0.451 402 P HA -0.154 nan 4.420 nan 0.000 0.216 402 P C 2.000 179.213 177.300 -0.146 0.000 1.150 402 P CA 1.500 64.508 63.100 -0.152 0.000 0.837 402 P CB -0.171 31.470 31.700 -0.098 0.000 0.786 403 C N -0.214 119.003 119.300 -0.138 0.000 2.413 403 C HA -0.102 4.358 4.460 -0.001 0.000 0.277 403 C C 2.815 177.731 174.990 -0.125 0.000 1.228 403 C CA 1.650 60.602 59.018 -0.112 0.000 1.731 403 C CB -1.647 26.036 27.740 -0.096 0.000 2.042 403 C HN 0.214 nan 8.230 nan 0.000 0.468 404 A N -0.056 122.674 122.820 -0.150 0.000 1.908 404 A HA -0.098 4.221 4.320 -0.001 0.000 0.218 404 A C 2.347 179.820 177.584 -0.184 0.000 1.181 404 A CA 2.424 54.377 52.037 -0.141 0.000 0.627 404 A CB -0.970 17.944 19.000 -0.144 0.000 0.818 404 A HN 0.510 nan 8.150 nan 0.000 0.445 405 V N -0.169 119.591 119.914 -0.257 0.000 2.343 405 V HA -0.265 3.855 4.120 -0.001 0.000 0.247 405 V C 3.053 178.841 176.094 -0.510 0.000 1.051 405 V CA 1.981 64.020 62.300 -0.436 0.000 1.036 405 V CB -1.280 30.291 31.823 -0.420 0.000 0.654 405 V HN 0.635 nan 8.190 nan 0.000 0.451 406 A N -0.264 122.405 122.820 -0.251 0.000 1.902 406 A HA -0.165 4.154 4.320 -0.001 0.000 0.217 406 A C 2.411 179.964 177.584 -0.051 0.000 1.181 406 A CA 2.090 54.071 52.037 -0.094 0.000 0.623 406 A CB -0.713 18.263 19.000 -0.040 0.000 0.818 406 A HN 0.329 nan 8.150 nan 0.000 0.443 407 V N 0.242 120.110 119.914 -0.075 0.000 2.287 407 V HA -0.320 3.800 4.120 -0.001 0.000 0.248 407 V C 2.475 178.562 176.094 -0.012 0.000 1.053 407 V CA 2.509 64.789 62.300 -0.033 0.000 1.027 407 V CB -0.719 31.083 31.823 -0.036 0.000 0.646 407 V HN 0.582 nan 8.190 nan 0.000 0.447 408 K N -0.783 119.582 120.400 -0.058 0.000 2.097 408 K HA -0.148 4.171 4.320 -0.001 0.000 0.206 408 K C 2.066 178.751 176.600 0.142 0.000 1.049 408 K CA 1.494 57.779 56.287 -0.004 0.000 0.933 408 K CB -0.299 32.156 32.500 -0.076 0.000 0.717 408 K HN 0.318 nan 8.250 nan 0.000 0.442 409 F N 0.552 120.496 119.950 -0.010 0.000 2.234 409 F HA -0.104 4.423 4.527 -0.001 0.000 0.299 409 F C 2.199 177.966 175.800 -0.055 0.000 1.087 409 F CA 0.414 58.399 58.000 -0.024 0.000 1.340 409 F CB -0.752 38.236 39.000 -0.020 0.000 1.031 409 F HN -0.236 nan 8.300 nan 0.000 0.500 410 V N -0.202 119.781 119.914 0.114 0.000 2.548 410 V HA -0.214 3.905 4.120 -0.001 0.000 0.249 410 V C 2.420 178.465 176.094 -0.082 0.000 1.055 410 V CA 1.092 63.361 62.300 -0.052 0.000 1.065 410 V CB -0.540 31.223 31.823 -0.100 0.000 0.681 410 V HN 0.234 nan 8.190 nan 0.000 0.462 411 L N 0.960 122.194 121.223 0.018 0.000 2.072 411 L HA -0.112 4.228 4.340 -0.001 0.000 0.205 411 L C 2.088 178.990 176.870 0.052 0.000 1.079 411 L CA 1.766 56.636 54.840 0.050 0.000 0.752 411 L CB -0.569 41.529 42.059 0.066 0.000 0.906 411 L HN 0.550 nan 8.230 nan 0.000 0.436 412 D N -1.081 119.361 120.400 0.070 0.000 2.339 412 D HA 0.071 4.710 4.640 -0.001 0.000 0.217 412 D C 1.392 177.706 176.300 0.023 0.000 1.050 412 D CA 0.681 54.717 54.000 0.059 0.000 0.856 412 D CB 0.383 41.237 40.800 0.090 0.000 0.922 412 D HN 0.246 nan 8.370 nan 0.000 0.518 413 G N -0.567 108.232 108.800 -0.000 0.000 2.176 413 G HA2 -0.367 3.592 3.960 -0.001 0.000 0.253 413 G HA3 -0.367 3.592 3.960 -0.001 0.000 0.253 413 G C 1.264 176.123 174.900 -0.069 0.000 0.979 413 G CA 0.602 45.681 45.100 -0.035 0.000 0.641 413 G HN 0.345 nan 8.290 nan 0.000 0.530 414 T N 0.357 114.855 114.554 -0.094 0.000 2.759 414 T HA 0.064 4.413 4.350 -0.001 0.000 0.269 414 T C 1.257 175.848 174.700 -0.182 0.000 1.042 414 T CA 1.314 63.268 62.100 -0.244 0.000 1.140 414 T CB 0.027 68.515 68.868 -0.634 0.000 0.864 414 T HN 0.477 nan 8.240 nan 0.000 0.455 415 I N 1.865 122.386 120.570 -0.081 0.000 2.359 415 I HA 0.197 4.367 4.170 -0.001 0.000 0.284 415 I C 0.665 176.739 176.117 -0.073 0.000 1.018 415 I CA -0.314 60.955 61.300 -0.051 0.000 1.173 415 I CB 1.527 39.535 38.000 0.014 0.000 1.326 415 I HN 0.117 nan 8.210 nan 0.000 0.462 416 S N 1.431 117.091 115.700 -0.067 0.000 2.578 416 S HA 0.186 4.656 4.470 -0.001 0.000 0.228 416 S C 0.313 174.891 174.600 -0.036 0.000 1.022 416 S CA -0.531 57.633 58.200 -0.060 0.000 0.967 416 S CB 0.033 63.205 63.200 -0.046 0.000 0.914 416 S HN 0.447 nan 8.310 nan 0.000 0.515 417 D N 3.372 123.753 120.400 -0.032 0.000 2.455 417 D HA 0.264 4.904 4.640 -0.001 0.000 0.241 417 D C 0.264 176.561 176.300 -0.004 0.000 1.138 417 D CA 0.340 54.330 54.000 -0.017 0.000 0.877 417 D CB 0.527 41.316 40.800 -0.018 0.000 1.187 417 D HN 0.108 nan 8.370 nan 0.000 0.451 418 R N 1.049 121.556 120.500 0.011 0.000 2.532 418 R HA 0.772 5.111 4.340 -0.001 0.000 0.272 418 R C 0.889 177.204 176.300 0.025 0.000 1.032 418 R CA -0.708 55.412 56.100 0.032 0.000 1.089 418 R CB 0.698 31.024 30.300 0.043 0.000 1.098 418 R HN 0.674 nan 8.270 nan 0.000 0.526 419 G N -0.598 108.223 108.800 0.035 0.000 2.526 419 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.250 419 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.250 419 G C -1.319 173.595 174.900 0.023 0.000 1.289 419 G CA -0.643 44.472 45.100 0.026 0.000 0.947 419 G HN 0.376 nan 8.290 nan 0.000 0.517 420 V N 1.626 121.550 119.914 0.016 0.000 2.389 420 V HA 0.536 4.656 4.120 -0.001 0.000 0.264 420 V C 0.885 176.980 176.094 0.002 0.000 1.049 420 V CA 0.064 62.372 62.300 0.013 0.000 0.932 420 V CB 0.053 31.886 31.823 0.016 0.000 1.011 420 V HN 0.654 nan 8.190 nan 0.000 0.475 421 L N 4.064 125.287 121.223 -0.001 0.000 2.271 421 L HA 1.062 5.402 4.340 -0.001 0.000 0.265 421 L C 0.073 176.937 176.870 -0.010 0.000 1.013 421 L CA -0.807 54.027 54.840 -0.009 0.000 0.820 421 L CB 1.760 43.814 42.059 -0.008 0.000 1.352 421 L HN 0.615 nan 8.230 nan 0.000 0.443 422 A N -0.355 122.453 122.820 -0.019 0.000 2.609 422 A HA 0.765 5.085 4.320 -0.001 0.000 0.291 422 A C -2.753 174.821 177.584 -0.017 0.000 1.096 422 A CA -1.312 50.715 52.037 -0.018 0.000 0.684 422 A CB 1.482 20.452 19.000 -0.051 0.000 1.282 422 A HN 0.459 nan 8.150 nan 0.000 0.412 423 P HA 0.203 nan 4.420 nan 0.000 0.241 423 P C -0.223 177.075 177.300 -0.004 0.000 1.760 423 P CA 0.435 63.553 63.100 0.031 0.000 1.081 423 P CB -0.079 31.684 31.700 0.105 0.000 1.975 424 M N 0.254 119.838 119.600 -0.027 0.000 2.589 424 M HA 0.224 4.703 4.480 -0.001 0.000 0.344 424 M C -0.085 176.203 176.300 -0.021 0.000 1.168 424 M CA 0.097 55.381 55.300 -0.026 0.000 0.956 424 M CB -0.292 32.275 32.600 -0.054 0.000 1.370 424 M HN 0.078 nan 8.290 nan 0.000 0.518 425 N N 0.177 118.863 118.700 -0.025 0.000 2.369 425 N HA 0.153 4.893 4.740 -0.001 0.000 0.287 425 N C 0.562 176.047 175.510 -0.041 0.000 1.067 425 N CA 0.266 53.297 53.050 -0.032 0.000 0.888 425 N CB 1.740 40.208 38.487 -0.031 0.000 1.616 425 N HN 0.068 nan 8.380 nan 0.000 0.482 426 S N 2.779 118.449 115.700 -0.050 0.000 2.440 426 S HA -0.201 4.268 4.470 -0.001 0.000 0.238 426 S C 1.624 176.188 174.600 -0.059 0.000 1.010 426 S CA 1.176 59.339 58.200 -0.061 0.000 0.972 426 S CB -0.075 63.087 63.200 -0.064 0.000 0.774 426 S HN 0.733 nan 8.310 nan 0.000 0.501 427 K N 1.731 122.098 120.400 -0.054 0.000 2.103 427 K HA -0.127 4.193 4.320 -0.001 0.000 0.207 427 K C 2.069 178.623 176.600 -0.077 0.000 1.048 427 K CA 1.965 58.215 56.287 -0.063 0.000 0.930 427 K CB -0.359 32.107 32.500 -0.056 0.000 0.716 427 K HN 0.788 nan 8.250 nan 0.000 0.444 428 I N -3.769 116.766 120.570 -0.058 0.000 4.139 428 I HA 0.131 4.300 4.170 -0.001 0.000 0.320 428 I C 1.057 177.170 176.117 -0.006 0.000 1.290 428 I CA -0.086 61.185 61.300 -0.048 0.000 1.253 428 I CB -0.062 37.929 38.000 -0.016 0.000 1.122 428 I HN -0.110 nan 8.210 nan 0.000 0.421 429 N N 2.228 120.917 118.700 -0.017 0.000 2.188 429 N HA -0.150 4.590 4.740 -0.001 0.000 0.184 429 N C 1.357 176.848 175.510 -0.033 0.000 1.018 429 N CA 1.669 54.708 53.050 -0.018 0.000 0.858 429 N CB -0.291 38.164 38.487 -0.052 0.000 0.989 429 N HN 0.395 nan 8.380 nan 0.000 0.426 430 D N 0.058 120.427 120.400 -0.051 0.000 2.097 430 D HA -0.051 4.589 4.640 -0.001 0.000 0.195 430 D C -0.653 175.644 176.300 -0.004 0.000 0.989 430 D CA 1.096 55.066 54.000 -0.050 0.000 0.827 430 D CB -1.499 39.266 40.800 -0.059 0.000 0.966 430 D HN 0.269 nan 8.370 nan 0.000 0.456 431 P HA -0.073 nan 4.420 nan 0.000 0.215 431 P C 1.812 179.286 177.300 0.290 0.000 1.153 431 P CA 0.747 63.849 63.100 0.004 0.000 0.853 431 P CB 0.036 31.555 31.700 -0.302 0.000 0.788 432 L N -1.865 119.552 121.223 0.324 0.000 1.989 432 L HA -0.207 4.133 4.340 -0.001 0.000 0.211 432 L C 2.583 179.571 176.870 0.196 0.000 1.071 432 L CA 1.778 56.824 54.840 0.343 0.000 0.749 432 L CB -0.810 41.374 42.059 0.208 0.000 0.890 432 L HN -0.025 nan 8.230 nan 0.000 0.431 433 M N -0.736 118.929 119.600 0.107 0.000 2.159 433 M HA -0.249 4.231 4.480 -0.001 0.000 0.263 433 M C 2.378 178.760 176.300 0.136 0.000 1.063 433 M CA 1.635 56.989 55.300 0.091 0.000 1.110 433 M CB -0.401 32.149 32.600 -0.083 0.000 1.374 433 M HN 0.169 nan 8.290 nan 0.000 0.411 434 K N 0.650 121.121 120.400 0.119 0.000 2.009 434 K HA -0.256 4.064 4.320 -0.001 0.000 0.210 434 K C 1.893 178.581 176.600 0.147 0.000 1.049 434 K CA 2.045 58.402 56.287 0.117 0.000 0.929 434 K CB -0.063 32.493 32.500 0.093 0.000 0.714 434 K HN 0.129 nan 8.250 nan 0.000 0.440 435 E N 0.872 121.194 120.200 0.202 0.000 2.077 435 E HA -0.158 4.191 4.350 -0.001 0.000 0.193 435 E C 2.016 178.753 176.600 0.228 0.000 0.989 435 E CA 1.331 57.853 56.400 0.202 0.000 0.800 435 E CB -0.216 29.623 29.700 0.232 0.000 0.746 435 E HN 0.358 nan 8.360 nan 0.000 0.452 436 L N 0.295 121.658 121.223 0.234 0.000 2.083 436 L HA -0.155 4.184 4.340 -0.001 0.000 0.209 436 L C 2.710 179.730 176.870 0.249 0.000 1.083 436 L CA 1.654 56.660 54.840 0.275 0.000 0.752 436 L CB -0.470 41.695 42.059 0.177 0.000 0.899 436 L HN 0.162 nan 8.230 nan 0.000 0.433 437 K N 0.522 121.037 120.400 0.193 0.000 1.991 437 K HA -0.149 4.171 4.320 -0.001 0.000 0.207 437 K C 1.940 178.601 176.600 0.102 0.000 1.045 437 K CA 1.312 57.690 56.287 0.153 0.000 0.937 437 K CB 0.009 32.604 32.500 0.159 0.000 0.720 437 K HN 0.256 nan 8.250 nan 0.000 0.438 438 E N 0.354 120.602 120.200 0.079 0.000 2.106 438 E HA -0.190 4.159 4.350 -0.001 0.000 0.192 438 E C 2.010 178.590 176.600 -0.034 0.000 0.984 438 E CA 1.140 57.558 56.400 0.029 0.000 0.806 438 E CB 0.090 29.808 29.700 0.031 0.000 0.750 438 E HN 0.248 nan 8.360 nan 0.000 0.458 439 K N -0.423 119.925 120.400 -0.087 0.000 2.284 439 K HA -0.014 4.306 4.320 -0.001 0.000 0.198 439 K C 0.793 177.067 176.600 -0.543 0.000 1.048 439 K CA 0.609 56.684 56.287 -0.352 0.000 0.987 439 K CB 0.375 32.566 32.500 -0.516 0.000 0.800 439 K HN 0.101 nan 8.250 nan 0.000 0.486 440 Y N -1.361 118.961 120.300 0.037 0.000 2.527 440 Y HA 0.282 4.831 4.550 -0.001 0.000 0.247 440 Y C 0.978 176.901 175.900 0.038 0.000 1.138 440 Y CA -0.003 58.120 58.100 0.039 0.000 1.228 440 Y CB 1.567 40.052 38.460 0.042 0.000 1.252 440 Y HN 0.167 nan 8.280 nan 0.000 0.531 441 G N 1.541 110.424 108.800 0.138 0.000 2.153 441 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.252 441 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.252 441 G C -0.007 174.954 174.900 0.101 0.000 0.994 441 G CA 0.151 45.310 45.100 0.098 0.000 0.698 441 G HN 0.351 nan 8.290 nan 0.000 0.521 442 I N 1.292 121.943 120.570 0.136 0.000 2.352 442 I HA 0.524 4.693 4.170 -0.001 0.000 0.290 442 I C 0.494 176.659 176.117 0.079 0.000 1.036 442 I CA -0.022 61.333 61.300 0.092 0.000 1.336 442 I CB 0.826 38.885 38.000 0.098 0.000 1.407 442 I HN 0.548 nan 8.210 nan 0.000 0.497 443 E N 4.841 125.022 120.200 -0.033 0.000 2.403 443 E HA 0.382 4.731 4.350 -0.001 0.000 0.280 443 E C -1.914 174.415 176.600 -0.453 0.000 1.101 443 E CA -0.979 55.299 56.400 -0.203 0.000 0.856 443 E CB 1.288 30.975 29.700 -0.022 0.000 1.303 443 E HN 0.385 nan 8.360 nan 0.000 0.441 444 C N 1.344 120.024 119.300 -1.034 0.000 2.303 444 C HA 0.480 4.939 4.460 -0.001 0.000 0.326 444 C C -0.327 174.483 174.990 -0.300 0.000 1.285 444 C CA -0.558 58.088 59.018 -0.619 0.000 1.675 444 C CB 0.091 27.442 27.740 -0.650 0.000 2.289 444 C HN 0.488 nan 8.230 nan 0.000 0.512 445 K N 2.700 123.044 120.400 -0.093 0.000 2.227 445 K HA 0.322 4.641 4.320 -0.001 0.000 0.280 445 K C 0.018 176.659 176.600 0.069 0.000 1.041 445 K CA -0.028 56.263 56.287 0.007 0.000 0.905 445 K CB 1.147 33.660 32.500 0.023 0.000 1.068 445 K HN 0.681 nan 8.250 nan 0.000 0.470 446 E N 2.311 122.565 120.200 0.091 0.000 2.349 446 E HA 0.210 4.560 4.350 -0.001 0.000 0.262 446 E C -0.554 176.104 176.600 0.097 0.000 1.088 446 E CA -0.353 56.115 56.400 0.113 0.000 0.899 446 E CB 1.172 30.929 29.700 0.094 0.000 1.044 446 E HN 0.303 nan 8.360 nan 0.000 0.420 447 K N 0.863 121.329 120.400 0.110 0.000 2.580 447 K HA 0.178 4.498 4.320 -0.001 0.000 0.258 447 K C -1.831 174.831 176.600 0.103 0.000 0.936 447 K CA -0.477 55.868 56.287 0.097 0.000 0.852 447 K CB 1.626 34.189 32.500 0.105 0.000 1.329 447 K HN 0.274 nan 8.250 nan 0.000 0.430 448 V N 4.848 124.810 119.914 0.081 0.000 2.389 448 V HA 0.078 4.198 4.120 -0.001 0.000 0.264 448 V C 1.020 177.163 176.094 0.081 0.000 1.049 448 V CA -0.295 62.053 62.300 0.079 0.000 0.932 448 V CB 1.097 32.955 31.823 0.058 0.000 1.011 448 V HN 0.684 nan 8.190 nan 0.000 0.475 449 V N 3.972 123.942 119.914 0.093 0.000 3.052 449 V HA 0.392 4.512 4.120 -0.001 0.000 0.254 449 V C 0.892 177.030 176.094 0.073 0.000 1.100 449 V CA 1.422 63.776 62.300 0.089 0.000 1.112 449 V CB -0.161 31.723 31.823 0.101 0.000 0.738 449 V HN 0.971 nan 8.190 nan 0.000 0.469 450 A N 0.000 122.861 122.820 0.069 0.000 2.254 450 A HA 0.000 4.319 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 19.031 19.000 0.052 0.000 0.831 450 A HN 0.000 nan 8.150 nan 0.000 0.486