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 3khd_1_A DATA FIRST_RESID 19 DATA SEQUENCE AAGASMQSAA NITLRQILEP XNVNLRSKKT HIVCTLGPAC KSVETLVKLI DATA SEQUENCE DAGMDICRFN FSHGSHEDHK EMFNNVLKAQ ELRPNCLLGM LLDTKGPEIR DATA SEQUENCE TGFLKXXXXX XXXXXXLKLV TDYEFLGDET CIACSYKKLP QSVKPXNIIL DATA SEQUENCE IADGSVSCKV LETHEDHVIT EVLNXAVIGE RKNMNLPNVK VDLPIISEKD DATA SEQUENCE KNDILNFAIP MGCNFIAASF IQSADDVRLI RNLLGPRGRH IKIIPKIENI DATA SEQUENCE EGIIHFDKIL AESDGIMIAR GDLGMEISPE KVFLAQKLMI SKCNLQGKPI DATA SEQUENCE ITATQMLESM TKNPRPTRAE VTDVANAVLD GTDCVMLSGE TAGGKFPVEA DATA SEQUENCE VTIMSKICLE AEACIDYKLL YQSLVNAIET PISVQEAVAR SAVETAESIQ DATA SEQUENCE ASLIIALTET GYTARLIAKY KPSCTILALS ASDSTVKCLN VHRGVTCIKV DATA SEQUENCE GSFQGTDIVI RNAIEIAKQR NMAKVGDSVI AIHGXKEEVS GGTNLMKVVQ DATA SEQUENCE IE 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 19 A HA 0.000 nan 4.320 nan 0.000 0.244 19 A C 0.000 177.566 177.584 -0.029 0.000 1.274 19 A CA 0.000 52.026 52.037 -0.018 0.000 0.836 19 A CB 0.000 18.993 19.000 -0.011 0.000 0.831 20 A N 0.407 123.202 122.820 -0.041 0.000 2.594 20 A HA 0.640 4.967 4.320 0.011 0.000 0.287 20 A C 1.050 178.575 177.584 -0.098 0.000 1.227 20 A CA 0.997 52.997 52.037 -0.062 0.000 0.952 20 A CB -0.652 18.317 19.000 -0.051 0.000 1.161 20 A HN 1.224 nan 8.150 nan 0.000 0.524 21 G N -0.239 108.513 108.800 -0.081 0.000 3.075 21 G HA2 0.550 4.517 3.960 0.011 0.000 0.156 21 G HA3 0.550 4.517 3.960 0.011 0.000 0.156 21 G C 0.387 175.229 174.900 -0.096 0.000 1.403 21 G CA 0.150 45.196 45.100 -0.090 0.000 1.033 21 G HN 0.756 nan 8.290 nan 0.000 0.589 22 A N -0.408 122.370 122.820 -0.069 0.000 2.316 22 A HA 0.627 4.954 4.320 0.011 0.000 0.284 22 A C 0.722 178.282 177.584 -0.040 0.000 1.115 22 A CA 0.368 52.371 52.037 -0.057 0.000 0.812 22 A CB 0.512 19.487 19.000 -0.043 0.000 1.064 22 A HN 1.409 nan 8.150 nan 0.000 0.489 23 S N 2.064 117.746 115.700 -0.031 0.000 2.707 23 S HA 0.411 4.887 4.470 0.011 0.000 0.276 23 S C 1.238 175.830 174.600 -0.014 0.000 1.179 23 S CA -0.616 57.573 58.200 -0.018 0.000 0.992 23 S CB 0.528 63.722 63.200 -0.009 0.000 1.030 23 S HN 0.590 nan 8.310 nan 0.000 0.554 24 M N 0.604 120.199 119.600 -0.009 0.000 2.088 24 M HA -0.143 4.344 4.480 0.011 0.000 0.256 24 M C 2.285 178.582 176.300 -0.005 0.000 1.071 24 M CA 1.872 57.168 55.300 -0.007 0.000 1.097 24 M CB -1.552 31.045 32.600 -0.004 0.000 1.315 24 M HN 0.742 nan 8.290 nan 0.000 0.406 25 Q N -0.639 119.160 119.800 -0.001 0.000 2.079 25 Q HA -0.074 4.272 4.340 0.011 0.000 0.200 25 Q C 2.321 178.322 176.000 0.001 0.000 0.974 25 Q CA 1.971 57.775 55.803 0.002 0.000 0.840 25 Q CB -0.502 28.240 28.738 0.006 0.000 0.898 25 Q HN 0.680 nan 8.270 nan 0.000 0.430 26 S N 0.962 116.661 115.700 -0.002 0.000 2.359 26 S HA -0.103 4.373 4.470 0.011 0.000 0.224 26 S C 2.074 176.670 174.600 -0.006 0.000 1.035 26 S CA 1.982 60.180 58.200 -0.004 0.000 1.018 26 S CB -0.374 62.816 63.200 -0.016 0.000 0.876 26 S HN 0.370 nan 8.310 nan 0.000 0.448 27 A N 0.886 123.699 122.820 -0.011 0.000 1.969 27 A HA 0.423 4.749 4.320 0.011 0.000 0.218 27 A C 2.527 180.106 177.584 -0.008 0.000 1.169 27 A CA 1.737 53.767 52.037 -0.012 0.000 0.635 27 A CB -0.861 18.130 19.000 -0.016 0.000 0.810 27 A HN 1.005 nan 8.150 nan 0.000 0.445 28 A N -0.046 122.771 122.820 -0.006 0.000 2.014 28 A HA -0.086 4.240 4.320 0.011 0.000 0.218 28 A C 1.529 179.113 177.584 -0.001 0.000 1.163 28 A CA 1.387 53.422 52.037 -0.004 0.000 0.652 28 A CB -0.375 18.623 19.000 -0.003 0.000 0.808 28 A HN 0.479 nan 8.150 nan 0.000 0.449 29 N N -0.112 118.589 118.700 0.001 0.000 2.322 29 N HA 0.167 4.914 4.740 0.011 0.000 0.194 29 N C -0.096 175.416 175.510 0.004 0.000 1.126 29 N CA 0.029 53.081 53.050 0.004 0.000 0.845 29 N CB -0.118 38.374 38.487 0.008 0.000 0.976 29 N HN 0.476 nan 8.380 nan 0.000 0.475 30 I N 1.685 122.255 120.570 0.001 0.000 2.664 30 I HA -0.007 4.170 4.170 0.011 0.000 0.284 30 I C 1.297 177.415 176.117 0.001 0.000 1.154 30 I CA 0.395 61.696 61.300 0.001 0.000 1.402 30 I CB -0.028 37.970 38.000 -0.003 0.000 1.395 30 I HN 0.121 nan 8.210 nan 0.000 0.545 31 T N 4.559 119.115 114.554 0.003 0.000 2.918 31 T HA 0.572 4.929 4.350 0.011 0.000 0.283 31 T C 1.271 175.972 174.700 0.001 0.000 1.001 31 T CA -0.201 61.900 62.100 0.002 0.000 1.041 31 T CB 0.953 69.823 68.868 0.004 0.000 1.028 31 T HN 0.507 nan 8.240 nan 0.000 0.511 32 L N 1.209 122.432 121.223 0.000 0.000 2.261 32 L HA 0.222 4.568 4.340 0.011 0.000 0.216 32 L C 3.046 179.916 176.870 -0.001 0.000 1.114 32 L CA 2.772 57.611 54.840 -0.001 0.000 0.777 32 L CB -2.436 39.622 42.059 -0.001 0.000 0.910 32 L HN 1.064 nan 8.230 nan 0.000 0.440 33 R N -0.709 119.791 120.500 0.001 0.000 2.189 33 R HA -0.120 4.226 4.340 0.011 0.000 0.223 33 R C 2.070 178.372 176.300 0.002 0.000 1.092 33 R CA 1.446 57.547 56.100 0.001 0.000 0.989 33 R CB -1.043 29.259 30.300 0.003 0.000 0.876 33 R HN 0.885 nan 8.270 nan 0.000 0.457 34 Q N -0.560 119.241 119.800 0.002 0.000 2.096 34 Q HA 0.064 4.410 4.340 0.011 0.000 0.197 34 Q C 2.091 178.091 176.000 -0.000 0.000 0.964 34 Q CA 1.329 57.133 55.803 0.002 0.000 0.838 34 Q CB -0.036 28.704 28.738 0.003 0.000 0.906 34 Q HN 0.562 nan 8.270 nan 0.000 0.444 35 I N 0.343 120.911 120.570 -0.002 0.000 2.233 35 I HA -0.247 3.930 4.170 0.011 0.000 0.243 35 I C 2.004 178.119 176.117 -0.004 0.000 1.093 35 I CA 1.255 62.552 61.300 -0.004 0.000 1.380 35 I CB -0.130 37.867 38.000 -0.005 0.000 1.067 35 I HN 0.093 nan 8.210 nan 0.000 0.413 36 L N -0.222 120.999 121.223 -0.004 0.000 2.116 36 L HA 0.116 4.463 4.340 0.011 0.000 0.200 36 L C 1.709 178.576 176.870 -0.004 0.000 1.084 36 L CA 0.593 55.430 54.840 -0.004 0.000 0.766 36 L CB -1.075 40.982 42.059 -0.004 0.000 0.930 36 L HN 0.185 nan 8.230 nan 0.000 0.453 37 E N 0.632 120.830 120.200 -0.002 0.000 2.371 37 E HA 0.557 4.913 4.350 0.011 0.000 0.257 37 E C -2.124 174.475 176.600 -0.001 0.000 1.134 37 E CA -0.486 55.913 56.400 -0.002 0.000 0.919 37 E CB -0.939 28.760 29.700 -0.001 0.000 1.025 37 E HN 0.256 nan 8.360 nan 0.000 0.438 41 V N 1.707 121.627 119.914 0.009 0.000 3.237 41 V HA 0.419 4.545 4.120 0.011 0.000 0.305 41 V C 0.707 176.808 176.094 0.013 0.000 1.096 41 V CA -0.047 62.260 62.300 0.011 0.000 1.130 41 V CB 0.217 32.049 31.823 0.014 0.000 1.048 41 V HN 0.817 nan 8.190 nan 0.000 0.484 42 N N 1.718 120.426 118.700 0.014 0.000 2.454 42 N HA 0.201 4.947 4.740 0.011 0.000 0.254 42 N C 1.007 176.529 175.510 0.021 0.000 1.228 42 N CA 0.654 53.713 53.050 0.016 0.000 0.900 42 N CB 1.460 39.957 38.487 0.016 0.000 1.089 42 N HN 0.987 nan 8.380 nan 0.000 0.449 43 L N 4.663 125.898 121.223 0.020 0.000 2.131 43 L HA -0.033 4.313 4.340 0.011 0.000 0.210 43 L C 2.461 179.352 176.870 0.035 0.000 1.092 43 L CA 1.620 56.474 54.840 0.024 0.000 0.759 43 L CB -1.078 40.993 42.059 0.020 0.000 0.903 43 L HN 0.695 nan 8.230 nan 0.000 0.435 44 R N 0.017 120.538 120.500 0.034 0.000 2.310 44 R HA 0.011 4.358 4.340 0.011 0.000 0.202 44 R C 2.345 178.680 176.300 0.059 0.000 0.933 44 R CA 0.967 57.094 56.100 0.045 0.000 1.054 44 R CB -0.031 30.287 30.300 0.030 0.000 0.985 44 R HN 0.832 nan 8.270 nan 0.000 0.489 45 S N 0.873 116.602 115.700 0.048 0.000 2.603 45 S HA -0.047 4.430 4.470 0.011 0.000 0.220 45 S C 0.678 175.311 174.600 0.056 0.000 0.967 45 S CA -0.323 57.905 58.200 0.048 0.000 0.920 45 S CB -0.164 63.055 63.200 0.031 0.000 0.773 45 S HN 0.246 nan 8.310 nan 0.000 0.529 46 K N 1.002 121.442 120.400 0.066 0.000 2.380 46 K HA 0.215 4.542 4.320 0.011 0.000 0.267 46 K C 0.458 177.098 176.600 0.065 0.000 0.990 46 K CA -0.657 55.668 56.287 0.063 0.000 0.946 46 K CB 0.555 33.093 32.500 0.063 0.000 0.937 46 K HN -0.199 nan 8.250 nan 0.000 0.491 47 K N 1.092 121.507 120.400 0.025 0.000 2.099 47 K HA 0.026 4.352 4.320 0.011 0.000 0.203 47 K C 0.327 176.807 176.600 -0.201 0.000 1.047 47 K CA 0.873 57.134 56.287 -0.043 0.000 0.963 47 K CB -0.383 32.129 32.500 0.019 0.000 0.759 47 K HN 0.718 nan 8.250 nan 0.000 0.451 48 T N 2.628 117.121 114.554 -0.103 0.000 2.888 48 T HA 0.083 4.439 4.350 0.011 0.000 0.301 48 T C 0.080 174.754 174.700 -0.042 0.000 1.001 48 T CA 0.190 62.220 62.100 -0.115 0.000 1.147 48 T CB 0.185 69.033 68.868 -0.033 0.000 0.931 48 T HN 0.154 nan 8.240 nan 0.000 0.541 49 H N 1.081 120.158 119.070 0.011 0.000 2.472 49 H HA 0.519 5.079 4.556 0.007 0.000 0.335 49 H C -0.031 175.290 175.328 -0.010 0.000 1.136 49 H CA -1.014 55.037 56.048 0.005 0.000 1.264 49 H CB 1.139 30.905 29.762 0.007 0.000 1.486 49 H HN 0.432 nan 8.280 nan 0.000 0.517 50 I N 2.818 123.465 120.570 0.127 0.000 2.378 50 I HA 0.181 4.358 4.170 0.011 0.000 0.291 50 I C -0.561 175.567 176.117 0.018 0.000 0.992 50 I CA -0.807 60.523 61.300 0.050 0.000 1.154 50 I CB 1.659 39.681 38.000 0.036 0.000 1.315 50 I HN 0.215 nan 8.210 nan 0.000 0.448 51 V N 5.385 125.299 119.914 -0.000 0.000 2.439 51 V HA 0.309 4.436 4.120 0.011 0.000 0.282 51 V C -0.287 175.793 176.094 -0.022 0.000 1.039 51 V CA -0.398 61.891 62.300 -0.019 0.000 0.913 51 V CB 1.426 33.230 31.823 -0.032 0.000 0.983 51 V HN 0.796 nan 8.190 nan 0.000 0.460 52 C N 3.258 122.534 119.300 -0.039 0.000 2.369 52 C HA 0.502 4.968 4.460 0.011 0.000 0.322 52 C C 0.702 175.643 174.990 -0.081 0.000 1.258 52 C CA -0.636 58.352 59.018 -0.050 0.000 1.487 52 C CB 1.148 28.857 27.740 -0.051 0.000 2.165 52 C HN 0.901 nan 8.230 nan 0.000 0.483 53 T N 5.123 119.641 114.554 -0.059 0.000 2.814 53 T HA 0.322 4.678 4.350 0.011 0.000 0.297 53 T C 0.096 174.742 174.700 -0.090 0.000 0.956 53 T CA 0.085 62.147 62.100 -0.064 0.000 1.123 53 T CB 0.132 68.989 68.868 -0.018 0.000 0.902 53 T HN 0.391 nan 8.240 nan 0.000 0.528 54 L N 2.882 124.018 121.223 -0.146 0.000 2.375 54 L HA 0.759 5.105 4.340 0.011 0.000 0.271 54 L C 0.988 177.810 176.870 -0.081 0.000 1.107 54 L CA -0.365 54.387 54.840 -0.147 0.000 0.806 54 L CB 1.018 42.912 42.059 -0.274 0.000 1.146 54 L HN 0.841 nan 8.230 nan 0.000 0.447 55 G N 1.480 110.238 108.800 -0.070 0.000 2.561 55 G HA2 0.324 4.291 3.960 0.011 0.000 0.310 55 G HA3 0.324 4.291 3.960 0.011 0.000 0.310 55 G C -2.705 172.161 174.900 -0.058 0.000 1.292 55 G CA -0.412 44.650 45.100 -0.065 0.000 0.811 55 G HN 0.290 nan 8.290 nan 0.000 0.482 56 P HA -0.051 nan 4.420 nan 0.000 0.216 56 P C 2.085 179.358 177.300 -0.045 0.000 1.150 56 P CA 2.430 65.499 63.100 -0.052 0.000 0.843 56 P CB 0.112 31.777 31.700 -0.059 0.000 0.787 57 A N -0.463 122.328 122.820 -0.049 0.000 1.933 57 A HA -0.193 4.133 4.320 0.011 0.000 0.218 57 A C 2.040 179.605 177.584 -0.031 0.000 1.175 57 A CA 1.878 53.888 52.037 -0.045 0.000 0.628 57 A CB -1.547 17.421 19.000 -0.053 0.000 0.814 57 A HN 0.460 nan 8.150 nan 0.000 0.444 58 C N -3.127 116.154 119.300 -0.031 0.000 2.760 58 C HA 0.731 5.198 4.460 0.011 0.000 0.293 58 C C 2.034 177.011 174.990 -0.020 0.000 1.383 58 C CA 0.139 59.143 59.018 -0.024 0.000 1.771 58 C CB -0.826 26.896 27.740 -0.030 0.000 2.353 58 C HN 0.542 nan 8.230 nan 0.000 0.578 59 K N 0.784 121.173 120.400 -0.019 0.000 2.283 59 K HA 0.327 4.654 4.320 0.011 0.000 0.202 59 K C 1.078 177.682 176.600 0.006 0.000 1.048 59 K CA 1.481 57.765 56.287 -0.006 0.000 0.948 59 K CB -1.133 31.359 32.500 -0.012 0.000 0.742 59 K HN 0.950 nan 8.250 nan 0.000 0.458 60 S N 0.389 116.091 115.700 0.003 0.000 2.564 60 S HA 0.406 4.882 4.470 0.011 0.000 0.278 60 S C 1.548 176.155 174.600 0.013 0.000 1.333 60 S CA -0.089 58.116 58.200 0.009 0.000 1.048 60 S CB 0.790 63.994 63.200 0.005 0.000 0.900 60 S HN 0.287 nan 8.310 nan 0.000 0.505 61 V N 2.355 122.280 119.914 0.018 0.000 2.407 61 V HA -0.164 3.962 4.120 0.011 0.000 0.248 61 V C 2.363 178.465 176.094 0.014 0.000 1.055 61 V CA 2.010 64.322 62.300 0.020 0.000 1.049 61 V CB -0.744 31.093 31.823 0.024 0.000 0.662 61 V HN 1.019 nan 8.190 nan 0.000 0.455 62 E N 0.671 120.879 120.200 0.013 0.000 2.047 62 E HA -0.211 4.145 4.350 0.011 0.000 0.191 62 E C 2.190 178.795 176.600 0.009 0.000 0.987 62 E CA 1.969 58.375 56.400 0.011 0.000 0.799 62 E CB -0.106 29.601 29.700 0.011 0.000 0.752 62 E HN 0.640 nan 8.360 nan 0.000 0.449 63 T N 1.572 116.131 114.554 0.008 0.000 2.867 63 T HA -0.058 4.299 4.350 0.011 0.000 0.268 63 T C 1.994 176.695 174.700 0.002 0.000 1.057 63 T CA 0.708 62.812 62.100 0.006 0.000 1.136 63 T CB -0.107 68.763 68.868 0.004 0.000 0.874 63 T HN 0.123 nan 8.240 nan 0.000 0.466 64 L N 0.706 121.928 121.223 -0.000 0.000 2.046 64 L HA -0.074 4.272 4.340 0.011 0.000 0.208 64 L C 2.663 179.531 176.870 -0.003 0.000 1.077 64 L CA 0.846 55.682 54.840 -0.006 0.000 0.747 64 L CB -0.659 41.397 42.059 -0.004 0.000 0.896 64 L HN 0.126 nan 8.230 nan 0.000 0.432 65 V N -0.116 119.800 119.914 0.002 0.000 2.332 65 V HA -0.309 3.818 4.120 0.011 0.000 0.248 65 V C 2.444 178.540 176.094 0.004 0.000 1.055 65 V CA 1.756 64.058 62.300 0.004 0.000 1.038 65 V CB -0.571 31.256 31.823 0.007 0.000 0.651 65 V HN 0.428 nan 8.190 nan 0.000 0.450 66 K N -0.275 120.128 120.400 0.005 0.000 2.147 66 K HA -0.094 4.232 4.320 0.011 0.000 0.205 66 K C 2.041 178.644 176.600 0.006 0.000 1.049 66 K CA 1.211 57.502 56.287 0.007 0.000 0.936 66 K CB -0.238 32.268 32.500 0.011 0.000 0.722 66 K HN 0.404 nan 8.250 nan 0.000 0.446 67 L N 0.553 121.778 121.223 0.002 0.000 2.109 67 L HA -0.111 4.236 4.340 0.011 0.000 0.207 67 L C 2.295 179.164 176.870 -0.002 0.000 1.086 67 L CA 0.778 55.618 54.840 -0.001 0.000 0.760 67 L CB -0.397 41.657 42.059 -0.009 0.000 0.910 67 L HN 0.126 nan 8.230 nan 0.000 0.437 68 I N 0.430 120.998 120.570 -0.004 0.000 2.118 68 I HA -0.342 3.834 4.170 0.011 0.000 0.241 68 I C 1.967 178.085 176.117 0.002 0.000 1.070 68 I CA 1.527 62.825 61.300 -0.004 0.000 1.327 68 I CB -0.400 37.598 38.000 -0.004 0.000 1.034 68 I HN 0.277 nan 8.210 nan 0.000 0.405 69 D N 0.760 121.162 120.400 0.004 0.000 2.264 69 D HA -0.093 4.553 4.640 0.011 0.000 0.208 69 D C 2.040 178.345 176.300 0.009 0.000 0.966 69 D CA 1.230 55.234 54.000 0.007 0.000 0.864 69 D CB -0.093 40.712 40.800 0.007 0.000 0.933 69 D HN 0.382 nan 8.370 nan 0.000 0.499 70 A N -0.533 122.292 122.820 0.009 0.000 2.072 70 A HA 0.438 4.764 4.320 0.011 0.000 0.216 70 A C 1.691 179.284 177.584 0.015 0.000 1.156 70 A CA 1.156 53.199 52.037 0.011 0.000 0.701 70 A CB 0.204 19.210 19.000 0.010 0.000 0.816 70 A HN 0.257 nan 8.150 nan 0.000 0.458 71 G N -1.580 107.228 108.800 0.014 0.000 2.165 71 G HA2 -0.067 3.899 3.960 0.011 0.000 0.144 71 G HA3 -0.067 3.899 3.960 0.011 0.000 0.144 71 G C 0.011 174.921 174.900 0.017 0.000 1.049 71 G CA -0.020 45.093 45.100 0.022 0.000 0.741 71 G HN 0.409 nan 8.290 nan 0.000 0.493 72 M N 0.873 120.475 119.600 0.002 0.000 2.228 72 M HA 0.398 4.885 4.480 0.011 0.000 0.351 72 M C 0.488 176.775 176.300 -0.022 0.000 1.233 72 M CA 0.607 55.902 55.300 -0.008 0.000 1.129 72 M CB 0.470 33.060 32.600 -0.018 0.000 1.604 72 M HN 0.122 nan 8.290 nan 0.000 0.457 73 D N 4.138 124.521 120.400 -0.029 0.000 2.504 73 D HA 0.304 4.951 4.640 0.011 0.000 0.276 73 D C -0.276 176.010 176.300 -0.023 0.000 1.073 73 D CA 0.674 54.633 54.000 -0.069 0.000 0.905 73 D CB 0.806 41.513 40.800 -0.155 0.000 1.350 73 D HN 0.471 nan 8.370 nan 0.000 0.496 74 I N 1.136 121.706 120.570 -0.001 0.000 2.582 74 I HA 0.259 4.435 4.170 0.011 0.000 0.292 74 I C -0.710 175.411 176.117 0.006 0.000 1.066 74 I CA -0.667 60.660 61.300 0.045 0.000 1.053 74 I CB 2.953 40.977 38.000 0.040 0.000 1.241 74 I HN -0.132 nan 8.210 nan 0.000 0.421 75 C N 4.708 124.014 119.300 0.010 0.000 2.285 75 C HA 0.449 4.916 4.460 0.011 0.000 0.335 75 C C 0.526 175.435 174.990 -0.134 0.000 1.267 75 C CA -0.589 58.347 59.018 -0.137 0.000 1.762 75 C CB 0.292 27.886 27.740 -0.242 0.000 2.365 75 C HN 0.712 nan 8.230 nan 0.000 0.527 76 R N 2.366 122.759 120.500 -0.178 0.000 2.229 76 R HA 0.468 4.815 4.340 0.011 0.000 0.328 76 R C -1.518 174.679 176.300 -0.172 0.000 1.009 76 R CA -0.280 55.788 56.100 -0.053 0.000 0.864 76 R CB 0.350 30.651 30.300 0.001 0.000 1.085 76 R HN 0.636 nan 8.270 nan 0.000 0.453 77 F N 3.769 123.828 119.950 0.181 0.000 2.313 77 F HA 0.244 4.778 4.527 0.012 0.000 0.369 77 F C 0.670 176.584 175.800 0.191 0.000 1.109 77 F CA -0.595 57.530 58.000 0.209 0.000 1.132 77 F CB 0.945 40.121 39.000 0.294 0.000 1.291 77 F HN 0.482 nan 8.300 nan 0.000 0.496 78 N N 3.328 122.188 118.700 0.268 0.000 2.399 78 N HA 0.062 4.809 4.740 0.011 0.000 0.259 78 N C -0.115 175.480 175.510 0.142 0.000 1.160 78 N CA -0.121 53.054 53.050 0.208 0.000 0.946 78 N CB 0.347 38.932 38.487 0.163 0.000 1.156 78 N HN 0.464 nan 8.380 nan 0.000 0.489 79 F N 1.986 121.902 119.950 -0.057 0.000 2.663 79 F HA 0.173 4.706 4.527 0.010 0.000 0.299 79 F C 1.853 177.605 175.800 -0.081 0.000 1.143 79 F CA -0.125 57.800 58.000 -0.126 0.000 1.387 79 F CB 0.385 39.226 39.000 -0.264 0.000 1.019 79 F HN 0.483 nan 8.300 nan 0.000 0.523 80 S N -1.541 114.150 115.700 -0.015 0.000 2.436 80 S HA 0.009 4.486 4.470 0.011 0.000 0.228 80 S C 0.475 174.788 174.600 -0.478 0.000 1.014 80 S CA 0.672 58.717 58.200 -0.258 0.000 0.950 80 S CB -0.112 62.864 63.200 -0.372 0.000 0.784 80 S HN 0.281 nan 8.310 nan 0.000 0.504 81 H N -0.475 118.616 119.070 0.035 0.000 2.797 81 H HA 0.550 5.112 4.556 0.010 0.000 0.372 81 H C 0.515 175.823 175.328 -0.033 0.000 1.168 81 H CA -0.115 55.934 56.048 0.001 0.000 1.163 81 H CB 1.230 30.983 29.762 -0.015 0.000 1.778 81 H HN 0.355 nan 8.280 nan 0.000 0.551 82 G N 0.924 109.755 108.800 0.053 0.000 2.758 82 G HA2 -0.139 3.828 3.960 0.011 0.000 0.686 82 G HA3 -0.139 3.828 3.960 0.011 0.000 0.686 82 G C -0.172 174.701 174.900 -0.045 0.000 1.389 82 G CA -0.202 44.842 45.100 -0.093 0.000 0.845 82 G HN 0.878 nan 8.290 nan 0.000 0.572 83 S N -0.639 115.042 115.700 -0.033 0.000 2.758 83 S HA 0.630 5.106 4.470 0.011 0.000 0.292 83 S C 1.146 175.826 174.600 0.133 0.000 1.131 83 S CA 0.123 58.381 58.200 0.096 0.000 0.997 83 S CB 1.443 64.708 63.200 0.107 0.000 1.111 83 S HN 0.748 nan 8.310 nan 0.000 0.552 84 H N 0.304 119.453 119.070 0.131 0.000 2.387 84 H HA -0.067 4.495 4.556 0.012 0.000 0.299 84 H C 2.626 178.091 175.328 0.228 0.000 1.099 84 H CA 1.914 58.094 56.048 0.220 0.000 1.315 84 H CB -0.353 29.570 29.762 0.269 0.000 1.380 84 H HN 0.921 nan 8.280 nan 0.000 0.513 85 E N 1.736 122.092 120.200 0.261 0.000 2.072 85 E HA -0.160 4.196 4.350 0.011 0.000 0.191 85 E C 1.755 178.428 176.600 0.120 0.000 0.985 85 E CA 1.430 57.935 56.400 0.174 0.000 0.801 85 E CB -0.389 29.379 29.700 0.114 0.000 0.750 85 E HN 0.483 nan 8.360 nan 0.000 0.452 86 D N -0.089 120.333 120.400 0.036 0.000 2.097 86 D HA -0.126 4.521 4.640 0.011 0.000 0.195 86 D C 1.825 178.079 176.300 -0.077 0.000 0.989 86 D CA 1.352 55.307 54.000 -0.075 0.000 0.827 86 D CB -0.392 40.279 40.800 -0.215 0.000 0.966 86 D HN 0.593 nan 8.370 nan 0.000 0.456 87 H N 0.030 119.094 119.070 -0.011 0.000 2.428 87 H HA 0.021 4.583 4.556 0.010 0.000 0.296 87 H C 2.313 177.876 175.328 0.391 0.000 1.062 87 H CA 1.619 57.703 56.048 0.060 0.000 1.350 87 H CB 0.122 29.608 29.762 -0.460 0.000 1.403 87 H HN 0.202 nan 8.280 nan 0.000 0.533 88 K N 1.721 122.433 120.400 0.519 0.000 2.057 88 K HA -0.140 4.187 4.320 0.011 0.000 0.206 88 K C 2.007 178.801 176.600 0.323 0.000 1.050 88 K CA 1.530 58.081 56.287 0.440 0.000 0.935 88 K CB -0.509 32.174 32.500 0.304 0.000 0.715 88 K HN 0.496 nan 8.250 nan 0.000 0.439 89 E N -0.682 119.662 120.200 0.240 0.000 2.110 89 E HA -0.133 4.223 4.350 0.011 0.000 0.193 89 E C 2.200 178.931 176.600 0.219 0.000 0.988 89 E CA 1.392 57.901 56.400 0.182 0.000 0.804 89 E CB -0.140 29.627 29.700 0.113 0.000 0.745 89 E HN 0.488 nan 8.360 nan 0.000 0.458 90 M N -0.007 119.755 119.600 0.271 0.000 2.175 90 M HA -0.099 4.388 4.480 0.011 0.000 0.264 90 M C 1.778 178.351 176.300 0.455 0.000 1.063 90 M CA 1.355 56.845 55.300 0.317 0.000 1.119 90 M CB -0.204 32.604 32.600 0.347 0.000 1.377 90 M HN 0.091 nan 8.290 nan 0.000 0.415 91 F N 0.425 120.622 119.950 0.410 0.000 2.102 91 F HA -0.253 4.284 4.527 0.015 0.000 0.298 91 F C 1.882 177.801 175.800 0.197 0.000 1.105 91 F CA 1.718 59.914 58.000 0.326 0.000 1.239 91 F CB -0.313 38.768 39.000 0.134 0.000 0.991 91 F HN 0.241 nan 8.300 nan 0.000 0.474 92 N N 0.544 119.493 118.700 0.414 0.000 2.188 92 N HA -0.172 4.575 4.740 0.011 0.000 0.184 92 N C 1.400 177.009 175.510 0.165 0.000 1.018 92 N CA 1.136 54.340 53.050 0.258 0.000 0.858 92 N CB -0.743 37.854 38.487 0.184 0.000 0.989 92 N HN 0.291 nan 8.380 nan 0.000 0.426 93 N N 0.484 119.277 118.700 0.154 0.000 2.166 93 N HA -0.072 4.675 4.740 0.011 0.000 0.186 93 N C 1.738 177.291 175.510 0.073 0.000 1.019 93 N CA 0.557 53.667 53.050 0.099 0.000 0.856 93 N CB -0.347 38.194 38.487 0.091 0.000 0.993 93 N HN 0.062 nan 8.380 nan 0.000 0.426 94 V N 1.467 121.425 119.914 0.074 0.000 2.427 94 V HA -0.125 4.001 4.120 0.011 0.000 0.248 94 V C 2.329 178.431 176.094 0.013 0.000 1.051 94 V CA 0.997 63.309 62.300 0.020 0.000 1.048 94 V CB -0.472 31.340 31.823 -0.017 0.000 0.666 94 V HN 0.217 nan 8.190 nan 0.000 0.456 95 L N -0.579 120.668 121.223 0.040 0.000 2.131 95 L HA -0.181 4.165 4.340 0.011 0.000 0.210 95 L C 2.532 179.431 176.870 0.049 0.000 1.092 95 L CA 1.379 56.253 54.840 0.055 0.000 0.759 95 L CB -0.493 41.637 42.059 0.118 0.000 0.903 95 L HN 0.234 nan 8.230 nan 0.000 0.435 96 K N 0.125 120.556 120.400 0.052 0.000 2.148 96 K HA -0.071 4.256 4.320 0.011 0.000 0.204 96 K C 2.114 178.731 176.600 0.028 0.000 1.050 96 K CA 1.262 57.574 56.287 0.040 0.000 0.942 96 K CB -0.291 32.235 32.500 0.043 0.000 0.724 96 K HN 0.268 nan 8.250 nan 0.000 0.446 97 A N 0.418 123.252 122.820 0.023 0.000 2.014 97 A HA -0.127 4.199 4.320 0.011 0.000 0.218 97 A C 1.881 179.471 177.584 0.010 0.000 1.163 97 A CA 0.955 53.000 52.037 0.014 0.000 0.652 97 A CB -0.226 18.779 19.000 0.008 0.000 0.808 97 A HN 0.202 nan 8.150 nan 0.000 0.449 98 Q N -0.105 119.701 119.800 0.011 0.000 2.119 98 Q HA -0.178 4.169 4.340 0.011 0.000 0.201 98 Q C 1.690 177.698 176.000 0.013 0.000 0.972 98 Q CA 1.600 57.409 55.803 0.009 0.000 0.847 98 Q CB -0.217 28.527 28.738 0.010 0.000 0.903 98 Q HN 0.808 nan 8.270 nan 0.000 0.433 99 E N 0.623 120.834 120.200 0.017 0.000 2.150 99 E HA -0.113 4.244 4.350 0.011 0.000 0.193 99 E C 1.954 178.562 176.600 0.013 0.000 0.985 99 E CA 0.476 56.886 56.400 0.016 0.000 0.814 99 E CB 0.034 29.747 29.700 0.021 0.000 0.752 99 E HN 0.172 nan 8.360 nan 0.000 0.466 100 L N 0.225 121.456 121.223 0.013 0.000 2.209 100 L HA 0.016 4.362 4.340 0.011 0.000 0.207 100 L C 0.458 177.333 176.870 0.009 0.000 1.094 100 L CA 0.574 55.421 54.840 0.011 0.000 0.790 100 L CB 0.479 42.545 42.059 0.012 0.000 0.932 100 L HN -0.126 nan 8.230 nan 0.000 0.447 101 R N 0.190 120.695 120.500 0.008 0.000 2.335 101 R HA 0.255 4.601 4.340 0.011 0.000 0.302 101 R C -1.872 174.431 176.300 0.006 0.000 1.147 101 R CA -1.766 54.338 56.100 0.006 0.000 1.111 101 R CB 0.666 30.969 30.300 0.004 0.000 1.122 101 R HN 0.100 nan 8.270 nan 0.000 0.557 102 P HA -0.110 nan 4.420 nan 0.000 0.220 102 P C 1.094 178.398 177.300 0.005 0.000 1.152 102 P CA 1.238 64.341 63.100 0.006 0.000 0.812 102 P CB 0.250 31.954 31.700 0.006 0.000 0.792 103 N N 0.395 119.099 118.700 0.006 0.000 2.171 103 N HA -0.073 4.674 4.740 0.011 0.000 0.184 103 N C 1.464 176.977 175.510 0.004 0.000 1.021 103 N CA 1.312 54.366 53.050 0.006 0.000 0.854 103 N CB -1.385 37.107 38.487 0.008 0.000 0.994 103 N HN 0.420 nan 8.380 nan 0.000 0.426 104 C N 0.542 119.843 119.300 0.002 0.000 2.593 104 C HA 0.778 5.244 4.460 0.011 0.000 0.409 104 C C 0.310 175.298 174.990 -0.004 0.000 1.304 104 C CA -0.183 58.833 59.018 -0.003 0.000 2.007 104 C CB -1.235 26.501 27.740 -0.005 0.000 2.614 104 C HN 0.655 nan 8.230 nan 0.000 0.585 105 L N 5.338 126.557 121.223 -0.007 0.000 2.457 105 L HA 0.465 4.812 4.340 0.011 0.000 0.266 105 L C -0.319 176.550 176.870 -0.001 0.000 0.979 105 L CA 0.082 54.921 54.840 -0.002 0.000 0.857 105 L CB 1.037 43.097 42.059 0.002 0.000 1.213 105 L HN 0.725 nan 8.230 nan 0.000 0.418 106 L N 2.212 123.437 121.223 0.004 0.000 2.357 106 L HA 0.645 4.991 4.340 0.011 0.000 0.273 106 L C 0.956 177.860 176.870 0.057 0.000 1.080 106 L CA -0.497 54.353 54.840 0.016 0.000 0.803 106 L CB 1.197 43.257 42.059 0.002 0.000 1.174 106 L HN 0.615 nan 8.230 nan 0.000 0.443 107 G N 1.923 110.798 108.800 0.125 0.000 2.444 107 G HA2 0.503 4.470 3.960 0.011 0.000 0.268 107 G HA3 0.503 4.470 3.960 0.011 0.000 0.268 107 G C -0.653 174.408 174.900 0.268 0.000 1.203 107 G CA -0.525 44.727 45.100 0.253 0.000 0.835 107 G HN 0.380 nan 8.290 nan 0.000 0.543 108 M N 1.595 121.348 119.600 0.255 0.000 2.044 108 M HA 0.377 4.864 4.480 0.011 0.000 0.333 108 M C -0.724 175.848 176.300 0.454 0.000 1.004 108 M CA -0.930 54.573 55.300 0.338 0.000 0.954 108 M CB 1.277 34.026 32.600 0.249 0.000 1.468 108 M HN 0.379 nan 8.290 nan 0.000 0.414 109 L N 5.109 126.648 121.223 0.527 0.000 2.296 109 L HA 0.694 5.040 4.340 0.011 0.000 0.286 109 L C -1.669 175.482 176.870 0.467 0.000 1.023 109 L CA -0.370 54.757 54.840 0.478 0.000 0.812 109 L CB 1.104 43.358 42.059 0.325 0.000 1.223 109 L HN 0.738 nan 8.230 nan 0.000 0.421 110 L N 4.946 126.369 121.223 0.333 0.000 2.294 110 L HA 0.489 4.835 4.340 0.011 0.000 0.283 110 L C -0.968 175.989 176.870 0.145 0.000 1.015 110 L CA -0.389 54.594 54.840 0.237 0.000 0.831 110 L CB 0.956 43.037 42.059 0.037 0.000 1.217 110 L HN 0.619 nan 8.230 nan 0.000 0.420 111 D N 3.188 123.695 120.400 0.179 0.000 2.249 111 D HA 0.204 4.851 4.640 0.011 0.000 0.246 111 D C -0.186 176.171 176.300 0.095 0.000 1.114 111 D CA -0.049 54.025 54.000 0.124 0.000 0.854 111 D CB 1.511 42.388 40.800 0.128 0.000 1.132 111 D HN 0.587 nan 8.370 nan 0.000 0.461 112 T N 0.151 114.735 114.554 0.050 0.000 2.904 112 T HA 0.446 4.802 4.350 0.011 0.000 0.290 112 T C 1.296 176.021 174.700 0.043 0.000 1.018 112 T CA -0.188 61.928 62.100 0.026 0.000 1.075 112 T CB 1.519 70.390 68.868 0.006 0.000 0.986 112 T HN 0.357 nan 8.240 nan 0.000 0.523 113 K N 1.543 121.962 120.400 0.032 0.000 2.062 113 K HA 0.412 4.739 4.320 0.011 0.000 0.205 113 K C 1.650 178.248 176.600 -0.004 0.000 1.051 113 K CA 1.204 57.494 56.287 0.004 0.000 0.941 113 K CB -1.636 30.856 32.500 -0.013 0.000 0.719 113 K HN 1.956 nan 8.250 nan 0.000 0.440 114 G N 0.075 108.874 108.800 -0.001 0.000 2.698 114 G HA2 -0.132 3.835 3.960 0.011 0.000 0.233 114 G HA3 -0.132 3.835 3.960 0.011 0.000 0.233 114 G C -2.572 172.296 174.900 -0.055 0.000 1.352 114 G CA -0.121 44.975 45.100 -0.007 0.000 0.879 114 G HN 0.617 nan 8.290 nan 0.000 0.567 115 P HA 0.453 nan 4.420 nan 0.000 0.278 115 P C -0.465 176.667 177.300 -0.281 0.000 1.238 115 P CA 0.035 63.027 63.100 -0.180 0.000 0.794 115 P CB 1.354 32.928 31.700 -0.210 0.000 0.955 116 E N 1.426 121.477 120.200 -0.248 0.000 2.390 116 E HA 0.620 4.976 4.350 0.011 0.000 0.277 116 E C -1.271 175.190 176.600 -0.232 0.000 0.939 116 E CA -1.032 55.215 56.400 -0.255 0.000 0.769 116 E CB 1.429 31.035 29.700 -0.157 0.000 1.251 116 E HN 0.236 nan 8.360 nan 0.000 0.450 117 I N 1.176 121.611 120.570 -0.225 0.000 2.378 117 I HA 0.445 4.622 4.170 0.011 0.000 0.291 117 I C -0.284 175.768 176.117 -0.109 0.000 0.992 117 I CA -0.893 60.304 61.300 -0.171 0.000 1.154 117 I CB 1.724 39.613 38.000 -0.184 0.000 1.315 117 I HN 0.304 nan 8.210 nan 0.000 0.448 118 R N 2.133 122.576 120.500 -0.094 0.000 2.803 118 R HA 0.641 4.987 4.340 0.011 0.000 0.276 118 R C -0.064 176.262 176.300 0.044 0.000 0.978 118 R CA -0.893 55.188 56.100 -0.032 0.000 0.939 118 R CB 2.162 32.454 30.300 -0.013 0.000 1.179 118 R HN 0.847 nan 8.270 nan 0.000 0.472 119 T N -0.884 113.698 114.554 0.048 0.000 2.754 119 T HA 0.497 4.854 4.350 0.011 0.000 0.286 119 T C 1.071 175.820 174.700 0.082 0.000 0.997 119 T CA -0.034 62.110 62.100 0.073 0.000 0.982 119 T CB 1.007 69.878 68.868 0.005 0.000 1.027 119 T HN 0.708 nan 8.240 nan 0.000 0.529 120 G N -0.509 108.285 108.800 -0.010 0.000 2.531 120 G HA2 0.551 4.517 3.960 0.011 0.000 0.253 120 G HA3 0.551 4.517 3.960 0.011 0.000 0.253 120 G C -0.888 173.738 174.900 -0.455 0.000 1.439 120 G CA -1.044 43.855 45.100 -0.335 0.000 1.056 120 G HN 0.594 nan 8.290 nan 0.000 0.555 121 F N -0.961 118.873 119.950 -0.192 0.000 2.408 121 F HA 0.689 5.222 4.527 0.011 0.000 0.325 121 F C 0.289 176.048 175.800 -0.070 0.000 1.082 121 F CA -0.388 57.542 58.000 -0.117 0.000 1.032 121 F CB 1.782 40.700 39.000 -0.136 0.000 1.259 121 F HN 0.010 nan 8.300 nan 0.000 0.503 122 L N 1.389 122.717 121.223 0.175 0.000 2.431 122 L HA 0.655 5.002 4.340 0.011 0.000 0.266 122 L C -0.085 176.827 176.870 0.071 0.000 0.978 122 L CA -0.959 53.932 54.840 0.086 0.000 0.822 122 L CB 1.400 43.491 42.059 0.053 0.000 1.310 122 L HN 0.658 nan 8.230 nan 0.000 0.409 136 K N 1.862 122.285 120.400 0.040 0.000 2.110 136 K HA 0.976 5.302 4.320 0.011 0.000 0.263 136 K C -0.636 175.998 176.600 0.057 0.000 0.975 136 K CA -0.244 56.075 56.287 0.053 0.000 0.895 136 K CB 1.448 33.985 32.500 0.062 0.000 1.060 136 K HN 1.340 nan 8.250 nan 0.000 0.448 137 L N 1.998 123.260 121.223 0.065 0.000 2.342 137 L HA 0.623 4.970 4.340 0.011 0.000 0.276 137 L C 0.063 176.966 176.870 0.056 0.000 0.997 137 L CA -1.081 53.795 54.840 0.061 0.000 0.838 137 L CB 1.455 43.549 42.059 0.058 0.000 1.224 137 L HN 0.699 nan 8.230 nan 0.000 0.416 138 V N 1.205 121.149 119.914 0.049 0.000 2.617 138 V HA 0.391 4.517 4.120 0.011 0.000 0.298 138 V C 1.269 177.374 176.094 0.018 0.000 1.048 138 V CA 0.122 62.430 62.300 0.013 0.000 0.964 138 V CB 1.687 33.519 31.823 0.016 0.000 1.004 138 V HN 0.826 nan 8.190 nan 0.000 0.466 139 T N 0.205 114.741 114.554 -0.031 0.000 3.035 139 T HA -0.030 4.327 4.350 0.011 0.000 0.268 139 T C 0.765 175.483 174.700 0.029 0.000 1.109 139 T CA 0.891 62.978 62.100 -0.021 0.000 1.119 139 T CB -0.242 68.578 68.868 -0.081 0.000 0.900 139 T HN 0.797 nan 8.240 nan 0.000 0.503 140 D N 0.842 121.260 120.400 0.030 0.000 2.349 140 D HA 0.005 4.652 4.640 0.011 0.000 0.266 140 D C 0.015 176.402 176.300 0.145 0.000 1.293 140 D CA -0.427 53.612 54.000 0.066 0.000 0.926 140 D CB 0.058 40.876 40.800 0.030 0.000 1.090 140 D HN 0.249 nan 8.370 nan 0.000 0.502 141 Y N 2.969 123.281 120.300 0.019 0.000 2.490 141 Y HA 0.118 4.675 4.550 0.011 0.000 0.281 141 Y C 1.348 177.304 175.900 0.094 0.000 1.174 141 Y CA 0.597 58.724 58.100 0.045 0.000 1.295 141 Y CB 0.335 38.817 38.460 0.036 0.000 1.062 141 Y HN 0.530 nan 8.280 nan 0.000 0.522 142 E N -0.761 119.480 120.200 0.069 0.000 2.385 142 E HA 0.020 4.377 4.350 0.011 0.000 0.194 142 E C 0.689 177.292 176.600 0.004 0.000 1.013 142 E CA 0.086 56.498 56.400 0.020 0.000 0.866 142 E CB -0.095 29.623 29.700 0.030 0.000 0.832 142 E HN 0.275 nan 8.360 nan 0.000 0.500 143 F N 1.944 121.903 119.950 0.015 0.000 2.519 143 F HA 0.456 4.989 4.527 0.011 0.000 0.375 143 F C 0.500 176.314 175.800 0.023 0.000 1.084 143 F CA -0.342 57.669 58.000 0.018 0.000 1.147 143 F CB -0.946 38.071 39.000 0.028 0.000 1.088 143 F HN 0.064 nan 8.300 nan 0.000 0.555 144 L N 4.258 125.495 121.223 0.023 0.000 2.312 144 L HA 0.779 5.125 4.340 0.011 0.000 0.287 144 L C 0.527 177.416 176.870 0.031 0.000 1.091 144 L CA -0.127 54.738 54.840 0.041 0.000 0.846 144 L CB 0.161 42.227 42.059 0.012 0.000 1.219 144 L HN 1.562 nan 8.230 nan 0.000 0.439 145 G N 1.182 110.004 108.800 0.036 0.000 2.537 145 G HA2 0.673 4.639 3.960 0.011 0.000 0.323 145 G HA3 0.673 4.639 3.960 0.011 0.000 0.323 145 G C -0.104 174.813 174.900 0.028 0.000 1.207 145 G CA 0.424 45.542 45.100 0.029 0.000 0.976 145 G HN 1.064 nan 8.290 nan 0.000 0.487 146 D N -1.572 118.843 120.400 0.024 0.000 2.453 146 D HA 0.542 5.188 4.640 0.011 0.000 0.282 146 D C 1.412 177.725 176.300 0.021 0.000 1.222 146 D CA 0.585 54.598 54.000 0.021 0.000 1.079 146 D CB -0.221 40.589 40.800 0.018 0.000 1.128 146 D HN 0.775 nan 8.370 nan 0.000 0.568 147 E N -2.138 118.073 120.200 0.019 0.000 2.516 147 E HA 0.246 4.602 4.350 0.011 0.000 0.199 147 E C 1.985 178.596 176.600 0.019 0.000 1.069 147 E CA 1.681 58.092 56.400 0.018 0.000 0.876 147 E CB -1.416 28.294 29.700 0.015 0.000 0.843 147 E HN 0.812 nan 8.360 nan 0.000 0.530 148 T N -2.178 112.388 114.554 0.020 0.000 3.044 148 T HA 0.359 4.715 4.350 0.011 0.000 0.255 148 T C 1.052 175.768 174.700 0.027 0.000 1.073 148 T CA 1.112 63.225 62.100 0.022 0.000 1.125 148 T CB -0.045 68.835 68.868 0.020 0.000 0.908 148 T HN 0.489 nan 8.240 nan 0.000 0.480 149 C N 0.291 119.608 119.300 0.030 0.000 2.752 149 C HA 0.770 5.237 4.460 0.011 0.000 0.360 149 C C -0.883 174.128 174.990 0.036 0.000 1.081 149 C CA -0.760 58.280 59.018 0.037 0.000 1.272 149 C CB 0.092 27.857 27.740 0.041 0.000 1.754 149 C HN 0.710 nan 8.230 nan 0.000 0.483 150 I N 3.096 123.689 120.570 0.039 0.000 2.785 150 I HA 0.965 5.142 4.170 0.011 0.000 0.302 150 I C 0.378 176.527 176.117 0.054 0.000 1.069 150 I CA -0.287 61.036 61.300 0.038 0.000 1.045 150 I CB 1.232 39.250 38.000 0.031 0.000 1.236 150 I HN 1.258 nan 8.210 nan 0.000 0.429 151 A N 2.195 125.050 122.820 0.059 0.000 2.271 151 A HA 0.773 5.100 4.320 0.011 0.000 0.288 151 A C 0.009 177.710 177.584 0.195 0.000 1.094 151 A CA -0.082 52.027 52.037 0.121 0.000 0.828 151 A CB 0.767 19.829 19.000 0.104 0.000 1.091 151 A HN 2.426 nan 8.150 nan 0.000 0.493 152 C N 0.018 119.462 119.300 0.240 0.000 2.698 152 C HA 0.599 5.066 4.460 0.011 0.000 0.309 152 C C 1.588 176.580 174.990 0.004 0.000 1.186 152 C CA -0.006 59.103 59.018 0.152 0.000 1.474 152 C CB 1.104 28.896 27.740 0.087 0.000 2.020 152 C HN 0.905 nan 8.230 nan 0.000 0.474 153 S N 1.894 117.448 115.700 -0.243 0.000 2.387 153 S HA -0.063 4.414 4.470 0.011 0.000 0.226 153 S C 0.263 174.738 174.600 -0.209 0.000 1.026 153 S CA 0.833 58.684 58.200 -0.583 0.000 0.972 153 S CB -0.356 62.525 63.200 -0.532 0.000 0.814 153 S HN 0.783 nan 8.310 nan 0.000 0.477 154 Y N 3.710 123.892 120.300 -0.197 0.000 2.640 154 Y HA 0.378 4.935 4.550 0.011 0.000 0.355 154 Y C 1.201 177.047 175.900 -0.091 0.000 1.088 154 Y CA -0.859 57.163 58.100 -0.130 0.000 1.443 154 Y CB -0.534 37.867 38.460 -0.097 0.000 1.224 154 Y HN 0.080 nan 8.280 nan 0.000 0.516 155 K N 4.366 124.611 120.400 -0.258 0.000 2.362 155 K HA -0.044 4.282 4.320 0.011 0.000 0.200 155 K C 1.160 177.528 176.600 -0.388 0.000 1.046 155 K CA 1.562 57.695 56.287 -0.255 0.000 0.952 155 K CB -0.354 32.050 32.500 -0.160 0.000 0.753 155 K HN 0.729 nan 8.250 nan 0.000 0.466 156 K N -0.013 119.926 120.400 -0.769 0.000 2.493 156 K HA 0.235 4.561 4.320 0.011 0.000 0.207 156 K C 1.398 177.574 176.600 -0.708 0.000 1.033 156 K CA -0.163 55.709 56.287 -0.693 0.000 1.161 156 K CB 0.127 32.278 32.500 -0.582 0.000 0.873 156 K HN 0.217 nan 8.250 nan 0.000 0.491 157 L N 1.974 122.836 121.223 -0.602 0.000 2.012 157 L HA -0.094 4.252 4.340 0.011 0.000 0.210 157 L C -1.207 175.638 176.870 -0.042 0.000 1.073 157 L CA 1.947 56.706 54.840 -0.134 0.000 0.748 157 L CB -0.602 41.474 42.059 0.029 0.000 0.891 157 L HN 0.045 nan 8.230 nan 0.000 0.431 158 P HA -0.189 nan 4.420 nan 0.000 0.215 158 P C 1.681 178.974 177.300 -0.011 0.000 1.153 158 P CA 2.405 65.492 63.100 -0.021 0.000 0.853 158 P CB -0.218 31.461 31.700 -0.035 0.000 0.788 159 Q N -0.576 119.201 119.800 -0.040 0.000 2.137 159 Q HA -0.061 4.285 4.340 0.011 0.000 0.198 159 Q C 2.254 178.264 176.000 0.017 0.000 0.960 159 Q CA 1.982 57.776 55.803 -0.016 0.000 0.847 159 Q CB -1.661 27.055 28.738 -0.036 0.000 0.915 159 Q HN 0.220 nan 8.270 nan 0.000 0.448 160 S N -0.684 115.038 115.700 0.037 0.000 2.395 160 S HA 0.122 4.598 4.470 0.011 0.000 0.225 160 S C 0.883 175.544 174.600 0.101 0.000 1.027 160 S CA 0.630 58.895 58.200 0.110 0.000 0.965 160 S CB 0.279 63.635 63.200 0.260 0.000 0.812 160 S HN 0.461 nan 8.310 nan 0.000 0.482 161 V N 2.032 121.999 119.914 0.090 0.000 2.472 161 V HA 0.662 4.789 4.120 0.011 0.000 0.290 161 V C 0.248 176.373 176.094 0.052 0.000 1.037 161 V CA -0.547 61.798 62.300 0.075 0.000 0.908 161 V CB 1.137 33.010 31.823 0.082 0.000 0.985 161 V HN 0.368 nan 8.190 nan 0.000 0.454 162 K N 6.061 126.488 120.400 0.045 0.000 2.221 162 K HA 0.863 5.189 4.320 0.011 0.000 0.243 162 K C -2.649 173.970 176.600 0.031 0.000 0.968 162 K CA -1.795 54.513 56.287 0.035 0.000 0.846 162 K CB 1.023 33.541 32.500 0.030 0.000 1.141 162 K HN 0.586 nan 8.250 nan 0.000 0.434 166 I N 0.248 120.833 120.570 0.025 0.000 2.607 166 I HA 0.934 5.111 4.170 0.011 0.000 0.305 166 I C 0.138 176.272 176.117 0.029 0.000 0.995 166 I CA -1.240 60.075 61.300 0.024 0.000 1.148 166 I CB 0.767 38.778 38.000 0.019 0.000 1.323 166 I HN 0.771 nan 8.210 nan 0.000 0.461 167 I N 5.090 125.677 120.570 0.028 0.000 2.447 167 I HA 0.509 4.685 4.170 0.011 0.000 0.287 167 I C -0.637 175.494 176.117 0.024 0.000 1.023 167 I CA -0.367 60.951 61.300 0.030 0.000 1.083 167 I CB 1.534 39.556 38.000 0.037 0.000 1.245 167 I HN 0.552 nan 8.210 nan 0.000 0.434 168 L N 7.083 128.318 121.223 0.020 0.000 2.325 168 L HA 0.802 5.149 4.340 0.011 0.000 0.279 168 L C 0.137 177.015 176.870 0.013 0.000 1.054 168 L CA -0.556 54.294 54.840 0.016 0.000 0.804 168 L CB 1.301 43.370 42.059 0.017 0.000 1.200 168 L HN 0.539 nan 8.230 nan 0.000 0.436 169 I N 1.107 121.684 120.570 0.012 0.000 2.828 169 I HA 0.804 4.980 4.170 0.011 0.000 0.302 169 I C 0.736 176.857 176.117 0.007 0.000 1.101 169 I CA -0.684 60.621 61.300 0.009 0.000 1.031 169 I CB 1.475 39.482 38.000 0.012 0.000 1.231 169 I HN 0.907 nan 8.210 nan 0.000 0.427 170 A N 3.220 126.043 122.820 0.004 0.000 2.475 170 A HA 0.419 4.745 4.320 0.011 0.000 0.295 170 A C 1.151 178.739 177.584 0.007 0.000 1.457 170 A CA 1.923 53.963 52.037 0.005 0.000 0.734 170 A CB -2.164 16.839 19.000 0.006 0.000 1.118 170 A HN 3.231 nan 8.150 nan 0.000 0.400 171 D N -0.371 120.033 120.400 0.007 0.000 2.708 171 D HA 0.373 5.019 4.640 0.011 0.000 0.236 171 D C 1.403 177.710 176.300 0.013 0.000 1.146 171 D CA 1.793 55.800 54.000 0.011 0.000 0.662 171 D CB -2.149 38.659 40.800 0.013 0.000 1.059 171 D HN 3.020 nan 8.370 nan 0.000 0.428 172 G N -3.015 105.792 108.800 0.012 0.000 2.160 172 G HA2 0.138 4.104 3.960 0.011 0.000 0.251 172 G HA3 0.138 4.104 3.960 0.011 0.000 0.251 172 G C 1.367 176.274 174.900 0.012 0.000 1.008 172 G CA 1.714 46.822 45.100 0.013 0.000 0.724 172 G HN 2.203 nan 8.290 nan 0.000 0.514 173 S N -1.528 114.179 115.700 0.011 0.000 2.404 173 S HA 0.583 5.059 4.470 0.011 0.000 0.223 173 S C 1.047 175.653 174.600 0.010 0.000 1.040 173 S CA 1.491 59.697 58.200 0.010 0.000 0.957 173 S CB 0.414 63.620 63.200 0.009 0.000 0.826 173 S HN 1.001 nan 8.310 nan 0.000 0.491 174 V N 3.179 123.100 119.914 0.011 0.000 2.398 174 V HA 0.552 4.679 4.120 0.011 0.000 0.286 174 V C -0.172 175.930 176.094 0.013 0.000 1.026 174 V CA -0.714 61.593 62.300 0.011 0.000 0.868 174 V CB 1.293 33.123 31.823 0.012 0.000 0.982 174 V HN 0.449 nan 8.190 nan 0.000 0.443 175 S N 3.445 119.153 115.700 0.013 0.000 2.454 175 S HA 0.718 5.194 4.470 0.011 0.000 0.306 175 S C -0.666 173.944 174.600 0.016 0.000 1.100 175 S CA -0.661 57.548 58.200 0.014 0.000 1.087 175 S CB 1.326 64.534 63.200 0.013 0.000 1.019 175 S HN 0.672 nan 8.310 nan 0.000 0.480 176 C N 1.874 121.185 119.300 0.018 0.000 2.498 176 C HA 0.944 5.410 4.460 0.011 0.000 0.316 176 C C 0.439 175.442 174.990 0.021 0.000 1.209 176 C CA -0.861 58.169 59.018 0.020 0.000 1.518 176 C CB 0.777 28.531 27.740 0.024 0.000 2.147 176 C HN 1.109 nan 8.230 nan 0.000 0.483 177 K N 0.993 121.405 120.400 0.020 0.000 2.240 177 K HA 0.802 5.129 4.320 0.011 0.000 0.271 177 K C -0.405 176.208 176.600 0.022 0.000 1.018 177 K CA -0.182 56.117 56.287 0.020 0.000 0.874 177 K CB 0.491 33.001 32.500 0.016 0.000 1.098 177 K HN 1.464 nan 8.250 nan 0.000 0.458 178 V N 2.957 122.886 119.914 0.026 0.000 2.521 178 V HA 0.482 4.608 4.120 0.011 0.000 0.286 178 V C 0.931 177.039 176.094 0.024 0.000 1.034 178 V CA 0.519 62.836 62.300 0.028 0.000 1.045 178 V CB 0.124 31.968 31.823 0.034 0.000 0.974 178 V HN 1.022 nan 8.190 nan 0.000 0.480 179 L N 1.560 122.796 121.223 0.022 0.000 2.653 179 L HA 0.620 4.967 4.340 0.011 0.000 0.230 179 L C 0.782 177.662 176.870 0.016 0.000 1.055 179 L CA 0.155 55.005 54.840 0.017 0.000 0.880 179 L CB 0.323 42.390 42.059 0.014 0.000 1.195 179 L HN 0.660 nan 8.230 nan 0.000 0.492 180 E N 0.530 120.742 120.200 0.019 0.000 2.256 180 E HA 0.435 4.791 4.350 0.011 0.000 0.268 180 E C -1.309 175.309 176.600 0.029 0.000 0.877 180 E CA -0.474 55.936 56.400 0.017 0.000 0.757 180 E CB 2.226 31.930 29.700 0.007 0.000 1.183 180 E HN 0.067 nan 8.360 nan 0.000 0.418 181 T N 1.786 116.358 114.554 0.030 0.000 2.863 181 T HA 0.753 5.109 4.350 0.011 0.000 0.285 181 T C -0.678 174.054 174.700 0.053 0.000 1.009 181 T CA 0.374 62.501 62.100 0.045 0.000 0.989 181 T CB 0.994 69.884 68.868 0.038 0.000 1.004 181 T HN 0.645 nan 8.240 nan 0.000 0.455 182 H N 0.296 119.423 119.070 0.095 0.000 3.161 182 H HA 0.827 5.390 4.556 0.011 0.000 0.285 182 H C 1.071 176.494 175.328 0.157 0.000 1.588 182 H CA 0.600 56.733 56.048 0.142 0.000 1.218 182 H CB -0.172 29.702 29.762 0.187 0.000 1.841 182 H HN 0.701 nan 8.280 nan 0.000 0.623 183 E N -0.188 120.135 120.200 0.205 0.000 2.047 183 E HA -0.010 4.346 4.350 0.011 0.000 0.191 183 E C 1.045 177.618 176.600 -0.045 0.000 0.987 183 E CA 1.999 58.446 56.400 0.077 0.000 0.799 183 E CB -0.462 29.291 29.700 0.088 0.000 0.752 183 E HN 0.874 nan 8.360 nan 0.000 0.449 184 D N -2.338 117.922 120.400 -0.235 0.000 2.594 184 D HA 0.188 4.834 4.640 0.011 0.000 0.256 184 D C -0.153 175.856 176.300 -0.484 0.000 1.393 184 D CA -0.361 53.403 54.000 -0.393 0.000 0.797 184 D CB -0.106 40.451 40.800 -0.406 0.000 1.110 184 D HN 0.538 nan 8.370 nan 0.000 0.495 185 H N -0.793 118.277 119.070 0.000 0.000 2.797 185 H HA 0.828 5.390 4.556 0.011 0.000 0.372 185 H C -0.296 175.037 175.328 0.009 0.000 1.168 185 H CA -1.153 54.899 56.048 0.008 0.000 1.163 185 H CB 1.976 31.743 29.762 0.009 0.000 1.778 185 H HN 0.085 nan 8.280 nan 0.000 0.551 186 V N 1.617 121.616 119.914 0.141 0.000 2.655 186 V HA 0.440 4.567 4.120 0.011 0.000 0.301 186 V C -1.119 175.019 176.094 0.073 0.000 1.082 186 V CA -0.923 61.431 62.300 0.089 0.000 0.899 186 V CB 1.586 33.448 31.823 0.065 0.000 1.014 186 V HN 0.535 nan 8.190 nan 0.000 0.429 187 I N 5.098 125.700 120.570 0.055 0.000 2.321 187 I HA 0.701 4.878 4.170 0.011 0.000 0.291 187 I C 0.599 176.735 176.117 0.032 0.000 0.998 187 I CA -0.328 60.995 61.300 0.039 0.000 1.227 187 I CB 1.047 39.061 38.000 0.023 0.000 1.368 187 I HN 0.820 nan 8.210 nan 0.000 0.466 188 T N 1.280 115.853 114.554 0.031 0.000 2.916 188 T HA 0.850 5.206 4.350 0.011 0.000 0.292 188 T C -0.316 174.397 174.700 0.022 0.000 1.064 188 T CA -0.729 61.387 62.100 0.027 0.000 1.011 188 T CB 2.240 71.126 68.868 0.030 0.000 1.152 188 T HN 0.668 nan 8.240 nan 0.000 0.510 189 E N 0.638 120.850 120.200 0.019 0.000 2.199 189 E HA 0.601 4.957 4.350 0.011 0.000 0.265 189 E C -0.405 176.204 176.600 0.016 0.000 0.882 189 E CA -1.105 55.305 56.400 0.016 0.000 0.759 189 E CB 1.436 31.144 29.700 0.013 0.000 1.148 189 E HN 0.818 nan 8.360 nan 0.000 0.412 190 V N 2.636 122.559 119.914 0.015 0.000 2.450 190 V HA 0.254 4.381 4.120 0.011 0.000 0.281 190 V C 2.061 178.162 176.094 0.012 0.000 1.019 190 V CA 0.986 63.295 62.300 0.014 0.000 1.062 190 V CB 0.094 31.925 31.823 0.014 0.000 0.979 190 V HN 0.991 nan 8.190 nan 0.000 0.477 191 L N 3.387 124.617 121.223 0.012 0.000 2.341 191 L HA 0.326 4.673 4.340 0.011 0.000 0.214 191 L C 1.015 177.891 176.870 0.010 0.000 1.115 191 L CA 1.769 56.615 54.840 0.011 0.000 0.820 191 L CB -1.971 40.095 42.059 0.011 0.000 0.944 191 L HN 0.906 nan 8.230 nan 0.000 0.452 195 V N 0.508 120.427 119.914 0.008 0.000 2.384 195 V HA 0.687 4.813 4.120 0.011 0.000 0.287 195 V C 0.608 176.707 176.094 0.009 0.000 1.020 195 V CA 0.279 62.585 62.300 0.009 0.000 0.850 195 V CB 0.762 32.590 31.823 0.009 0.000 0.987 195 V HN 1.589 nan 8.190 nan 0.000 0.436 196 I N 2.708 123.283 120.570 0.009 0.000 2.707 196 I HA 1.030 5.207 4.170 0.011 0.000 0.309 196 I C 0.908 177.029 176.117 0.006 0.000 1.001 196 I CA -0.340 60.965 61.300 0.007 0.000 1.129 196 I CB 1.442 39.445 38.000 0.006 0.000 1.308 196 I HN 0.781 nan 8.210 nan 0.000 0.466 197 G N 1.641 110.444 108.800 0.004 0.000 2.535 197 G HA2 0.555 4.522 3.960 0.011 0.000 0.282 197 G HA3 0.555 4.522 3.960 0.011 0.000 0.282 197 G C -0.022 174.873 174.900 -0.008 0.000 1.350 197 G CA 0.153 45.256 45.100 0.004 0.000 1.039 197 G HN 1.152 nan 8.290 nan 0.000 0.509 198 E N -2.060 118.132 120.200 -0.012 0.000 2.248 198 E HA 0.511 4.868 4.350 0.011 0.000 0.272 198 E C 0.379 176.913 176.600 -0.111 0.000 1.008 198 E CA -0.265 56.099 56.400 -0.061 0.000 0.856 198 E CB 0.737 30.424 29.700 -0.022 0.000 1.120 198 E HN 1.000 nan 8.360 nan 0.000 0.397 199 R N 0.683 121.060 120.500 -0.205 0.000 3.422 199 R HA -0.197 4.149 4.340 0.011 0.000 0.267 199 R C -0.543 175.716 176.300 -0.068 0.000 1.074 199 R CA 1.785 57.780 56.100 -0.175 0.000 0.718 199 R CB -2.989 27.175 30.300 -0.227 0.000 1.157 199 R HN 0.540 nan 8.270 nan 0.000 0.440 200 K N 0.685 121.057 120.400 -0.046 0.000 2.090 200 K HA 0.518 4.845 4.320 0.011 0.000 0.249 200 K C 0.270 176.859 176.600 -0.018 0.000 0.995 200 K CA -0.442 55.832 56.287 -0.022 0.000 0.914 200 K CB 0.648 33.140 32.500 -0.013 0.000 1.057 200 K HN 0.616 nan 8.250 nan 0.000 0.462 201 N N 0.885 119.576 118.700 -0.015 0.000 2.479 201 N HA 0.210 4.957 4.740 0.011 0.000 0.257 201 N C -0.554 174.944 175.510 -0.021 0.000 1.232 201 N CA 0.389 53.425 53.050 -0.023 0.000 0.920 201 N CB 0.342 38.819 38.487 -0.016 0.000 1.105 201 N HN 0.303 nan 8.380 nan 0.000 0.444 202 M N 1.139 120.716 119.600 -0.038 0.000 2.518 202 M HA 0.406 4.893 4.480 0.011 0.000 0.300 202 M C -1.134 175.140 176.300 -0.043 0.000 1.175 202 M CA -0.728 54.553 55.300 -0.030 0.000 0.890 202 M CB 1.853 34.437 32.600 -0.027 0.000 1.710 202 M HN 0.462 nan 8.290 nan 0.000 0.453 203 N N 2.667 121.359 118.700 -0.014 0.000 2.229 203 N HA 0.644 5.391 4.740 0.011 0.000 0.298 203 N C -1.755 173.764 175.510 0.015 0.000 1.114 203 N CA -0.504 52.549 53.050 0.006 0.000 0.776 203 N CB 2.638 41.145 38.487 0.035 0.000 1.501 203 N HN 0.572 nan 8.380 nan 0.000 0.474 204 L N 2.160 123.400 121.223 0.029 0.000 2.417 204 L HA 0.406 4.752 4.340 0.011 0.000 0.259 204 L C -2.490 174.408 176.870 0.047 0.000 1.023 204 L CA -1.666 53.194 54.840 0.033 0.000 0.901 204 L CB 1.605 43.674 42.059 0.018 0.000 1.227 204 L HN 0.150 nan 8.230 nan 0.000 0.454 205 P HA 0.012 nan 4.420 nan 0.000 0.266 205 P C 0.278 177.594 177.300 0.026 0.000 1.195 205 P CA 0.231 63.347 63.100 0.026 0.000 0.768 205 P CB 0.351 32.061 31.700 0.017 0.000 0.838 206 N N -0.360 118.350 118.700 0.018 0.000 2.721 206 N HA -0.159 4.588 4.740 0.011 0.000 0.249 206 N C -0.809 174.722 175.510 0.036 0.000 1.072 206 N CA 0.779 53.840 53.050 0.019 0.000 0.710 206 N CB -0.845 37.649 38.487 0.011 0.000 0.993 206 N HN 0.285 nan 8.380 nan 0.000 0.547 207 V N -0.079 119.863 119.914 0.047 0.000 2.932 207 V HA 0.339 4.466 4.120 0.011 0.000 0.307 207 V C -0.512 175.627 176.094 0.074 0.000 1.147 207 V CA -1.002 61.337 62.300 0.064 0.000 0.951 207 V CB 2.171 34.039 31.823 0.075 0.000 1.031 207 V HN 0.128 nan 8.190 nan 0.000 0.426 208 K N 4.683 125.132 120.400 0.082 0.000 2.310 208 K HA 0.459 4.785 4.320 0.011 0.000 0.290 208 K C -0.775 175.882 176.600 0.094 0.000 1.077 208 K CA -0.389 55.950 56.287 0.087 0.000 0.922 208 K CB 1.067 33.611 32.500 0.072 0.000 1.057 208 K HN 0.613 nan 8.250 nan 0.000 0.479 209 V N 4.633 124.604 119.914 0.096 0.000 2.421 209 V HA -0.065 4.062 4.120 0.011 0.000 0.271 209 V C 0.420 176.529 176.094 0.025 0.000 1.031 209 V CA 0.121 62.382 62.300 -0.064 0.000 1.032 209 V CB 0.679 32.415 31.823 -0.145 0.000 1.009 209 V HN 0.744 nan 8.190 nan 0.000 0.477 210 D N 5.831 126.317 120.400 0.143 0.000 2.845 210 D HA 0.312 4.959 4.640 0.011 0.000 0.235 210 D C -0.373 176.042 176.300 0.192 0.000 1.158 210 D CA 0.233 54.349 54.000 0.194 0.000 0.990 210 D CB -0.342 40.594 40.800 0.225 0.000 1.094 210 D HN 0.442 nan 8.370 nan 0.000 0.486 211 L N 1.548 122.815 121.223 0.074 0.000 2.381 211 L HA 0.511 4.858 4.340 0.011 0.000 0.268 211 L C -2.080 174.800 176.870 0.017 0.000 0.997 211 L CA -2.137 52.724 54.840 0.035 0.000 0.818 211 L CB 2.149 44.178 42.059 -0.050 0.000 1.310 211 L HN -0.015 nan 8.230 nan 0.000 0.416 212 P HA 0.127 nan 4.420 nan 0.000 0.268 212 P C 0.521 177.829 177.300 0.012 0.000 1.205 212 P CA -0.409 62.700 63.100 0.015 0.000 0.771 212 P CB 0.788 32.493 31.700 0.009 0.000 0.858 213 I N 1.850 122.436 120.570 0.028 0.000 2.333 213 I HA -0.048 4.128 4.170 0.011 0.000 0.246 213 I C 1.196 177.326 176.117 0.021 0.000 1.106 213 I CA 1.001 62.325 61.300 0.039 0.000 1.411 213 I CB -0.826 37.208 38.000 0.055 0.000 1.082 213 I HN 0.300 nan 8.210 nan 0.000 0.420 214 I N 2.128 122.706 120.570 0.013 0.000 2.269 214 I HA 0.077 4.254 4.170 0.011 0.000 0.293 214 I C 0.898 177.016 176.117 0.002 0.000 1.106 214 I CA -0.290 61.013 61.300 0.006 0.000 1.248 214 I CB 0.163 38.165 38.000 0.003 0.000 1.444 214 I HN 0.059 nan 8.210 nan 0.000 0.497 215 S N 2.997 118.697 115.700 -0.000 0.000 2.624 215 S HA 0.143 4.619 4.470 0.011 0.000 0.263 215 S C 1.031 175.634 174.600 0.005 0.000 1.287 215 S CA -0.498 57.702 58.200 -0.001 0.000 0.990 215 S CB 1.556 64.752 63.200 -0.006 0.000 0.950 215 S HN 0.620 nan 8.310 nan 0.000 0.561 216 E N 0.673 120.878 120.200 0.008 0.000 2.209 216 E HA -0.146 4.210 4.350 0.011 0.000 0.196 216 E C 1.856 178.469 176.600 0.022 0.000 0.993 216 E CA 1.490 57.897 56.400 0.012 0.000 0.819 216 E CB -0.136 29.571 29.700 0.011 0.000 0.745 216 E HN 0.730 nan 8.360 nan 0.000 0.477 217 K N 0.113 120.530 120.400 0.030 0.000 2.031 217 K HA -0.141 4.186 4.320 0.011 0.000 0.205 217 K C 1.363 177.991 176.600 0.047 0.000 1.049 217 K CA 1.474 57.793 56.287 0.054 0.000 0.939 217 K CB -0.032 32.505 32.500 0.062 0.000 0.717 217 K HN 0.090 nan 8.250 nan 0.000 0.438 218 D N 1.058 121.468 120.400 0.018 0.000 2.104 218 D HA -0.196 4.450 4.640 0.011 0.000 0.194 218 D C 1.821 178.112 176.300 -0.014 0.000 0.994 218 D CA 1.184 55.178 54.000 -0.011 0.000 0.830 218 D CB -0.057 40.737 40.800 -0.010 0.000 0.959 218 D HN 0.239 nan 8.370 nan 0.000 0.452 219 K N 0.583 120.984 120.400 0.001 0.000 2.044 219 K HA -0.230 4.096 4.320 0.011 0.000 0.210 219 K C 1.891 178.498 176.600 0.011 0.000 1.049 219 K CA 1.551 57.839 56.287 0.001 0.000 0.927 219 K CB -0.032 32.470 32.500 0.004 0.000 0.713 219 K HN -0.056 nan 8.250 nan 0.000 0.443 220 N N 0.843 119.561 118.700 0.031 0.000 2.142 220 N HA -0.153 4.593 4.740 0.011 0.000 0.186 220 N C 1.135 176.719 175.510 0.123 0.000 1.023 220 N CA 1.947 55.034 53.050 0.061 0.000 0.852 220 N CB -0.172 38.352 38.487 0.062 0.000 0.998 220 N HN 0.166 nan 8.380 nan 0.000 0.424 221 D N -0.085 120.363 120.400 0.079 0.000 2.149 221 D HA -0.098 4.549 4.640 0.011 0.000 0.198 221 D C 1.901 178.126 176.300 -0.125 0.000 0.990 221 D CA 0.905 54.852 54.000 -0.088 0.000 0.839 221 D CB -0.145 40.464 40.800 -0.319 0.000 0.948 221 D HN 0.435 nan 8.370 nan 0.000 0.460 222 I N -0.066 120.458 120.570 -0.076 0.000 2.235 222 I HA -0.163 4.014 4.170 0.011 0.000 0.241 222 I C 2.230 178.334 176.117 -0.022 0.000 1.085 222 I CA 0.603 61.867 61.300 -0.060 0.000 1.378 222 I CB -0.054 37.919 38.000 -0.045 0.000 1.076 222 I HN -0.057 nan 8.210 nan 0.000 0.415 223 L N 0.340 121.563 121.223 -0.001 0.000 2.156 223 L HA -0.104 4.243 4.340 0.011 0.000 0.208 223 L C 1.760 178.636 176.870 0.010 0.000 1.095 223 L CA 1.059 55.898 54.840 -0.001 0.000 0.770 223 L CB -0.374 41.684 42.059 -0.001 0.000 0.914 223 L HN 0.320 nan 8.230 nan 0.000 0.439 224 N N -1.971 116.769 118.700 0.067 0.000 2.250 224 N HA 0.068 4.814 4.740 0.011 0.000 0.190 224 N C 1.133 176.755 175.510 0.185 0.000 1.116 224 N CA 0.382 53.491 53.050 0.099 0.000 0.881 224 N CB 0.891 39.427 38.487 0.082 0.000 1.006 224 N HN 0.197 nan 8.380 nan 0.000 0.491 225 F N 1.107 121.057 119.950 -0.000 0.000 2.495 225 F HA 0.367 4.899 4.527 0.009 0.000 0.271 225 F C 2.155 177.828 175.800 -0.212 0.000 0.889 225 F CA 0.417 58.344 58.000 -0.122 0.000 1.129 225 F CB -0.506 38.323 39.000 -0.284 0.000 1.169 225 F HN -0.104 nan 8.300 nan 0.000 0.781 226 A N 1.340 124.170 122.820 0.018 0.000 1.884 226 A HA -0.229 4.098 4.320 0.011 0.000 0.219 226 A C 2.137 179.653 177.584 -0.114 0.000 1.197 226 A CA 2.585 54.596 52.037 -0.044 0.000 0.637 226 A CB -1.407 17.568 19.000 -0.043 0.000 0.827 226 A HN 0.509 nan 8.150 nan 0.000 0.450 227 I N -0.301 120.210 120.570 -0.099 0.000 2.133 227 I HA -0.131 4.046 4.170 0.011 0.000 0.238 227 I C -0.477 175.551 176.117 -0.149 0.000 1.074 227 I CA 1.317 62.559 61.300 -0.096 0.000 1.342 227 I CB -1.185 36.778 38.000 -0.062 0.000 1.053 227 I HN 0.212 nan 8.210 nan 0.000 0.404 228 P HA -0.116 nan 4.420 nan 0.000 0.220 228 P C 1.622 178.721 177.300 -0.335 0.000 1.148 228 P CA 1.291 64.264 63.100 -0.212 0.000 0.803 228 P CB 0.013 31.601 31.700 -0.188 0.000 0.782 229 M N -2.516 116.762 119.600 -0.536 0.000 2.514 229 M HA 0.236 4.722 4.480 0.011 0.000 0.258 229 M C 1.036 177.030 176.300 -0.510 0.000 1.119 229 M CA 0.953 55.742 55.300 -0.851 0.000 1.111 229 M CB -1.214 30.373 32.600 -1.687 0.000 1.390 229 M HN 0.094 nan 8.290 nan 0.000 0.475 230 G N 1.499 110.148 108.800 -0.251 0.000 2.303 230 G HA2 -0.193 3.773 3.960 0.011 0.000 0.260 230 G HA3 -0.193 3.773 3.960 0.011 0.000 0.260 230 G C 0.027 174.962 174.900 0.058 0.000 1.106 230 G CA -0.231 44.830 45.100 -0.064 0.000 0.900 230 G HN 0.453 nan 8.290 nan 0.000 0.495 231 C N -0.546 118.776 119.300 0.036 0.000 2.656 231 C HA 0.358 4.825 4.460 0.011 0.000 0.391 231 C C 1.966 176.944 174.990 -0.021 0.000 1.300 231 C CA 0.452 59.531 59.018 0.102 0.000 2.302 231 C CB 0.511 28.322 27.740 0.117 0.000 2.655 231 C HN 0.764 nan 8.230 nan 0.000 0.656 232 N N -0.599 118.031 118.700 -0.116 0.000 2.482 232 N HA 0.222 4.968 4.740 0.011 0.000 0.179 232 N C -0.703 174.431 175.510 -0.628 0.000 1.039 232 N CA 0.569 53.331 53.050 -0.479 0.000 0.884 232 N CB 0.151 38.145 38.487 -0.822 0.000 1.113 232 N HN 0.575 nan 8.380 nan 0.000 0.440 233 F N 0.423 120.433 119.950 0.099 0.000 2.563 233 F HA 0.561 5.092 4.527 0.008 0.000 0.316 233 F C -0.629 175.215 175.800 0.074 0.000 1.076 233 F CA -0.989 57.059 58.000 0.080 0.000 0.921 233 F CB 1.849 40.895 39.000 0.078 0.000 1.209 233 F HN -0.270 nan 8.300 nan 0.000 0.462 234 I N 2.332 123.042 120.570 0.233 0.000 2.411 234 I HA 0.440 4.617 4.170 0.011 0.000 0.284 234 I C -0.396 175.796 176.117 0.125 0.000 1.012 234 I CA -0.834 60.549 61.300 0.140 0.000 1.119 234 I CB 1.684 39.724 38.000 0.067 0.000 1.261 234 I HN 0.762 nan 8.210 nan 0.000 0.448 235 A N 5.934 128.823 122.820 0.115 0.000 2.539 235 A HA 0.662 4.989 4.320 0.011 0.000 0.306 235 A C 0.552 178.176 177.584 0.066 0.000 1.392 235 A CA -0.335 51.752 52.037 0.083 0.000 1.060 235 A CB -0.155 18.890 19.000 0.076 0.000 1.134 235 A HN 0.766 nan 8.150 nan 0.000 0.542 236 A N 3.084 125.940 122.820 0.060 0.000 2.409 236 A HA 0.541 4.868 4.320 0.011 0.000 0.267 236 A C 0.694 178.318 177.584 0.067 0.000 1.127 236 A CA -0.131 51.938 52.037 0.054 0.000 0.795 236 A CB 0.054 19.083 19.000 0.048 0.000 1.061 236 A HN 0.707 nan 8.150 nan 0.000 0.502 237 S N 1.098 116.846 115.700 0.080 0.000 2.562 237 S HA 0.466 4.943 4.470 0.011 0.000 0.275 237 S C 0.041 174.761 174.600 0.200 0.000 1.281 237 S CA -0.056 58.215 58.200 0.118 0.000 1.045 237 S CB -0.155 63.108 63.200 0.105 0.000 0.962 237 S HN 1.106 nan 8.310 nan 0.000 0.503 238 F N 1.353 121.303 119.950 0.001 0.000 3.071 238 F HA -0.170 4.364 4.527 0.010 0.000 0.295 238 F C -0.239 175.561 175.800 -0.001 0.000 0.919 238 F CA -0.199 57.798 58.000 -0.006 0.000 1.050 238 F CB -0.907 38.079 39.000 -0.024 0.000 1.040 238 F HN 0.441 nan 8.300 nan 0.000 0.692 239 I N 1.938 122.510 120.570 0.003 0.000 2.587 239 I HA -0.073 4.104 4.170 0.011 0.000 0.284 239 I C 1.345 177.414 176.117 -0.081 0.000 1.134 239 I CA 0.763 62.059 61.300 -0.007 0.000 1.410 239 I CB 1.045 39.052 38.000 0.012 0.000 1.392 239 I HN 0.499 nan 8.210 nan 0.000 0.545 240 Q N 3.628 123.396 119.800 -0.054 0.000 2.378 240 Q HA 0.086 4.433 4.340 0.011 0.000 0.229 240 Q C 0.375 176.340 176.000 -0.059 0.000 0.882 240 Q CA 0.159 55.918 55.803 -0.074 0.000 0.936 240 Q CB 0.812 29.524 28.738 -0.044 0.000 1.092 240 Q HN 0.847 nan 8.270 nan 0.000 0.535 241 S N -2.119 113.543 115.700 -0.063 0.000 2.671 241 S HA 0.644 5.121 4.470 0.011 0.000 0.277 241 S C 0.289 174.857 174.600 -0.053 0.000 1.165 241 S CA -0.342 57.798 58.200 -0.100 0.000 0.822 241 S CB 1.114 64.206 63.200 -0.181 0.000 1.150 241 S HN 0.018 nan 8.310 nan 0.000 0.479 242 A N 0.562 123.349 122.820 -0.055 0.000 2.015 242 A HA 0.019 4.346 4.320 0.011 0.000 0.219 242 A C 1.647 179.211 177.584 -0.033 0.000 1.163 242 A CA 1.571 53.586 52.037 -0.038 0.000 0.646 242 A CB -1.078 17.900 19.000 -0.036 0.000 0.806 242 A HN 0.847 nan 8.150 nan 0.000 0.448 243 D N 0.462 120.838 120.400 -0.041 0.000 2.149 243 D HA -0.155 4.492 4.640 0.011 0.000 0.198 243 D C 1.163 177.452 176.300 -0.019 0.000 0.990 243 D CA 1.635 55.617 54.000 -0.030 0.000 0.839 243 D CB -0.286 40.492 40.800 -0.036 0.000 0.948 243 D HN 0.456 nan 8.370 nan 0.000 0.460 244 D N -0.159 120.231 120.400 -0.017 0.000 2.117 244 D HA -0.114 4.533 4.640 0.011 0.000 0.197 244 D C 2.269 178.570 176.300 0.002 0.000 0.987 244 D CA 0.465 54.464 54.000 -0.001 0.000 0.829 244 D CB -0.243 40.562 40.800 0.008 0.000 0.961 244 D HN 0.105 nan 8.370 nan 0.000 0.460 245 V N 0.692 120.604 119.914 -0.002 0.000 2.358 245 V HA -0.195 3.931 4.120 0.011 0.000 0.246 245 V C 2.334 178.427 176.094 -0.002 0.000 1.047 245 V CA 1.508 63.809 62.300 0.001 0.000 1.035 245 V CB -0.451 31.371 31.823 -0.003 0.000 0.658 245 V HN 0.135 nan 8.190 nan 0.000 0.452 246 R N -0.354 120.141 120.500 -0.008 0.000 2.081 246 R HA -0.159 4.188 4.340 0.011 0.000 0.235 246 R C 2.289 178.584 176.300 -0.008 0.000 1.131 246 R CA 1.527 57.621 56.100 -0.010 0.000 0.960 246 R CB -0.637 29.655 30.300 -0.013 0.000 0.856 246 R HN 0.363 nan 8.270 nan 0.000 0.436 247 L N 1.110 122.329 121.223 -0.006 0.000 2.079 247 L HA -0.165 4.182 4.340 0.011 0.000 0.210 247 L C 1.997 178.865 176.870 -0.003 0.000 1.081 247 L CA 1.672 56.510 54.840 -0.004 0.000 0.752 247 L CB -0.139 41.919 42.059 -0.001 0.000 0.896 247 L HN 0.130 nan 8.230 nan 0.000 0.433 248 I N -1.482 119.088 120.570 -0.000 0.000 2.406 248 I HA -0.194 3.982 4.170 0.011 0.000 0.249 248 I C 2.549 178.664 176.117 -0.004 0.000 1.122 248 I CA 0.620 61.921 61.300 0.001 0.000 1.431 248 I CB -0.257 37.748 38.000 0.008 0.000 1.087 248 I HN 0.200 nan 8.210 nan 0.000 0.424 249 R N 1.733 122.230 120.500 -0.005 0.000 2.081 249 R HA -0.143 4.204 4.340 0.011 0.000 0.235 249 R C 1.829 178.119 176.300 -0.017 0.000 1.131 249 R CA 1.714 57.807 56.100 -0.011 0.000 0.960 249 R CB -0.618 29.675 30.300 -0.011 0.000 0.856 249 R HN 0.301 nan 8.270 nan 0.000 0.436 250 N N 0.217 118.908 118.700 -0.015 0.000 2.244 250 N HA -0.135 4.611 4.740 0.011 0.000 0.183 250 N C 1.462 176.963 175.510 -0.016 0.000 1.016 250 N CA 1.051 54.091 53.050 -0.016 0.000 0.866 250 N CB -0.333 38.146 38.487 -0.013 0.000 0.980 250 N HN 0.194 nan 8.380 nan 0.000 0.430 251 L N 0.655 121.870 121.223 -0.014 0.000 2.072 251 L HA 0.058 4.405 4.340 0.011 0.000 0.205 251 L C 1.903 178.762 176.870 -0.018 0.000 1.079 251 L CA 1.109 55.940 54.840 -0.014 0.000 0.752 251 L CB -0.425 41.628 42.059 -0.011 0.000 0.906 251 L HN 0.070 nan 8.230 nan 0.000 0.436 252 L N -0.691 120.521 121.223 -0.020 0.000 2.017 252 L HA 0.034 4.381 4.340 0.011 0.000 0.208 252 L C 1.668 178.518 176.870 -0.032 0.000 1.073 252 L CA 0.830 55.654 54.840 -0.025 0.000 0.745 252 L CB -1.215 40.829 42.059 -0.024 0.000 0.894 252 L HN 0.550 nan 8.230 nan 0.000 0.432 253 G N -0.499 108.280 108.800 -0.034 0.000 2.601 253 G HA2 -0.302 3.664 3.960 0.011 0.000 0.261 253 G HA3 -0.302 3.664 3.960 0.011 0.000 0.261 253 G C -1.833 173.036 174.900 -0.053 0.000 1.289 253 G CA 0.055 45.132 45.100 -0.039 0.000 0.920 253 G HN 0.173 nan 8.290 nan 0.000 0.571 254 P HA -0.010 nan 4.420 nan 0.000 0.217 254 P C 1.856 179.124 177.300 -0.054 0.000 1.150 254 P CA 1.791 64.856 63.100 -0.058 0.000 0.832 254 P CB -0.116 31.561 31.700 -0.039 0.000 0.787 255 R N -0.655 119.822 120.500 -0.038 0.000 2.115 255 R HA 0.111 4.457 4.340 0.011 0.000 0.226 255 R C 2.071 178.357 176.300 -0.024 0.000 1.100 255 R CA 1.469 57.554 56.100 -0.026 0.000 0.980 255 R CB -1.422 28.862 30.300 -0.027 0.000 0.875 255 R HN 0.169 nan 8.270 nan 0.000 0.445 256 G N -0.627 108.150 108.800 -0.039 0.000 3.805 256 G HA2 0.184 4.150 3.960 0.011 0.000 0.290 256 G HA3 0.184 4.150 3.960 0.011 0.000 0.290 256 G C 1.290 176.153 174.900 -0.061 0.000 1.077 256 G CA 0.068 45.147 45.100 -0.035 0.000 0.852 256 G HN 0.333 nan 8.290 nan 0.000 0.531 257 R N 0.004 120.429 120.500 -0.125 0.000 2.120 257 R HA -0.065 4.282 4.340 0.011 0.000 0.234 257 R C 1.753 177.897 176.300 -0.260 0.000 1.123 257 R CA 1.384 57.349 56.100 -0.225 0.000 0.975 257 R CB -1.141 28.954 30.300 -0.343 0.000 0.866 257 R HN 0.570 nan 8.270 nan 0.000 0.446 258 H N -0.615 118.439 119.070 -0.026 0.000 2.539 258 H HA 0.306 4.869 4.556 0.011 0.000 0.267 258 H C -0.026 175.269 175.328 -0.055 0.000 0.982 258 H CA -0.124 55.904 56.048 -0.032 0.000 1.146 258 H CB -0.031 29.708 29.762 -0.038 0.000 1.382 258 H HN 0.328 nan 8.280 nan 0.000 0.577 259 I N 2.519 123.103 120.570 0.023 0.000 2.371 259 I HA 0.049 4.226 4.170 0.011 0.000 0.290 259 I C 0.201 176.325 176.117 0.011 0.000 1.028 259 I CA -0.529 60.761 61.300 -0.017 0.000 1.345 259 I CB 0.872 38.863 38.000 -0.015 0.000 1.407 259 I HN -0.253 nan 8.210 nan 0.000 0.501 260 K N 7.188 127.601 120.400 0.022 0.000 2.218 260 K HA 0.489 4.816 4.320 0.011 0.000 0.276 260 K C -0.446 176.249 176.600 0.159 0.000 1.022 260 K CA -0.338 56.028 56.287 0.131 0.000 0.946 260 K CB 1.383 34.050 32.500 0.278 0.000 1.000 260 K HN 0.501 nan 8.250 nan 0.000 0.468 261 I N 3.951 124.594 120.570 0.122 0.000 2.312 261 I HA 0.288 4.464 4.170 0.011 0.000 0.290 261 I C 0.124 176.300 176.117 0.099 0.000 1.008 261 I CA -0.423 60.936 61.300 0.098 0.000 1.226 261 I CB 0.612 38.646 38.000 0.056 0.000 1.371 261 I HN 0.291 nan 8.210 nan 0.000 0.468 262 I N 8.600 129.231 120.570 0.102 0.000 2.460 262 I HA 0.306 4.482 4.170 0.011 0.000 0.277 262 I C -2.344 173.806 176.117 0.055 0.000 1.057 262 I CA -1.932 59.409 61.300 0.069 0.000 1.179 262 I CB 0.944 38.973 38.000 0.048 0.000 1.329 262 I HN 0.202 nan 8.210 nan 0.000 0.478 263 P HA 0.032 nan 4.420 nan 0.000 0.266 263 P C -0.846 176.483 177.300 0.048 0.000 1.195 263 P CA 0.037 63.165 63.100 0.046 0.000 0.768 263 P CB 0.470 32.194 31.700 0.041 0.000 0.838 264 K N 3.540 123.966 120.400 0.043 0.000 2.263 264 K HA 0.357 4.684 4.320 0.011 0.000 0.272 264 K C -0.227 176.378 176.600 0.007 0.000 1.033 264 K CA -0.580 55.727 56.287 0.034 0.000 0.884 264 K CB 0.750 33.278 32.500 0.046 0.000 1.107 264 K HN 0.336 nan 8.250 nan 0.000 0.460 265 I N 3.609 124.178 120.570 -0.001 0.000 2.352 265 I HA 0.073 4.249 4.170 0.011 0.000 0.290 265 I C 0.751 176.818 176.117 -0.083 0.000 1.036 265 I CA 0.421 61.694 61.300 -0.046 0.000 1.336 265 I CB 0.669 38.656 38.000 -0.022 0.000 1.407 265 I HN 0.808 nan 8.210 nan 0.000 0.497 266 E N 3.712 123.812 120.200 -0.167 0.000 2.568 266 E HA 0.051 4.407 4.350 0.011 0.000 0.220 266 E C -0.044 176.449 176.600 -0.177 0.000 0.869 266 E CA -0.112 56.213 56.400 -0.126 0.000 1.268 266 E CB 0.760 30.458 29.700 -0.004 0.000 1.252 266 E HN 0.742 nan 8.360 nan 0.000 0.606 267 N N -0.631 117.867 118.700 -0.336 0.000 2.629 267 N HA 0.215 4.962 4.740 0.011 0.000 0.279 267 N C 1.007 176.417 175.510 -0.167 0.000 1.344 267 N CA 0.125 53.024 53.050 -0.251 0.000 0.789 267 N CB 0.352 38.603 38.487 -0.394 0.000 1.508 267 N HN -0.102 nan 8.380 nan 0.000 0.516 268 I N -0.227 120.284 120.570 -0.098 0.000 2.264 268 I HA -0.118 4.059 4.170 0.011 0.000 0.248 268 I C 2.027 178.110 176.117 -0.056 0.000 1.111 268 I CA 1.840 63.099 61.300 -0.069 0.000 1.382 268 I CB -1.110 36.866 38.000 -0.040 0.000 1.060 268 I HN 0.698 nan 8.210 nan 0.000 0.418 269 E N 0.784 120.957 120.200 -0.044 0.000 2.153 269 E HA -0.161 4.196 4.350 0.011 0.000 0.194 269 E C 2.545 179.181 176.600 0.059 0.000 0.988 269 E CA 1.353 57.778 56.400 0.040 0.000 0.811 269 E CB -0.503 29.221 29.700 0.040 0.000 0.746 269 E HN 0.765 nan 8.360 nan 0.000 0.466 270 G N 1.128 109.892 108.800 -0.061 0.000 2.422 270 G HA2 -0.171 3.796 3.960 0.011 0.000 0.218 270 G HA3 -0.171 3.796 3.960 0.011 0.000 0.218 270 G C 1.580 176.507 174.900 0.045 0.000 1.140 270 G CA 0.310 45.394 45.100 -0.027 0.000 0.775 270 G HN 0.138 nan 8.290 nan 0.000 0.545 271 I N 0.872 121.428 120.570 -0.023 0.000 2.233 271 I HA -0.011 4.165 4.170 0.011 0.000 0.243 271 I C 2.748 178.862 176.117 -0.006 0.000 1.093 271 I CA 0.706 61.981 61.300 -0.042 0.000 1.380 271 I CB -1.135 36.804 38.000 -0.102 0.000 1.067 271 I HN 0.151 nan 8.210 nan 0.000 0.413 272 I N 0.659 121.190 120.570 -0.065 0.000 2.226 272 I HA -0.286 3.891 4.170 0.011 0.000 0.245 272 I C 1.867 177.829 176.117 -0.258 0.000 1.100 272 I CA 1.454 62.636 61.300 -0.197 0.000 1.374 272 I CB -0.470 37.341 38.000 -0.315 0.000 1.057 272 I HN 0.284 nan 8.210 nan 0.000 0.413 273 H N -0.535 118.558 119.070 0.040 0.000 2.524 273 H HA 0.083 4.645 4.556 0.011 0.000 0.299 273 H C 1.361 176.720 175.328 0.052 0.000 1.074 273 H CA -0.148 55.918 56.048 0.029 0.000 1.115 273 H CB 0.129 29.892 29.762 0.002 0.000 1.522 273 H HN 0.275 nan 8.280 nan 0.000 0.543 274 F N 2.368 122.325 119.950 0.012 0.000 2.095 274 F HA -0.207 4.326 4.527 0.010 0.000 0.298 274 F C 1.682 177.483 175.800 0.002 0.000 1.104 274 F CA 1.452 59.449 58.000 -0.005 0.000 1.232 274 F CB 0.103 39.083 39.000 -0.034 0.000 0.987 274 F HN 0.002 nan 8.300 nan 0.000 0.475 275 D N 0.647 120.937 120.400 -0.182 0.000 2.106 275 D HA -0.202 4.445 4.640 0.011 0.000 0.191 275 D C 2.218 178.372 176.300 -0.243 0.000 0.997 275 D CA 1.806 55.642 54.000 -0.274 0.000 0.834 275 D CB -0.365 40.392 40.800 -0.072 0.000 0.956 275 D HN 0.372 nan 8.370 nan 0.000 0.448 276 K N 0.045 120.380 120.400 -0.110 0.000 2.148 276 K HA -0.015 4.311 4.320 0.011 0.000 0.204 276 K C 2.340 178.882 176.600 -0.096 0.000 1.050 276 K CA 0.406 56.651 56.287 -0.071 0.000 0.942 276 K CB 0.062 32.561 32.500 -0.002 0.000 0.724 276 K HN 0.194 nan 8.250 nan 0.000 0.446 277 I N 0.915 121.415 120.570 -0.116 0.000 2.202 277 I HA -0.275 3.902 4.170 0.011 0.000 0.242 277 I C 2.318 178.332 176.117 -0.172 0.000 1.091 277 I CA 0.680 61.915 61.300 -0.108 0.000 1.368 277 I CB -0.211 37.756 38.000 -0.054 0.000 1.058 277 I HN 0.095 nan 8.210 nan 0.000 0.410 278 L N 1.365 122.374 121.223 -0.358 0.000 2.012 278 L HA -0.205 4.141 4.340 0.011 0.000 0.210 278 L C 2.560 179.320 176.870 -0.184 0.000 1.073 278 L CA 2.264 56.889 54.840 -0.359 0.000 0.748 278 L CB -0.842 40.811 42.059 -0.676 0.000 0.891 278 L HN 0.208 nan 8.230 nan 0.000 0.431 279 A N -1.248 121.475 122.820 -0.162 0.000 1.940 279 A HA -0.186 4.141 4.320 0.011 0.000 0.219 279 A C 2.233 179.787 177.584 -0.049 0.000 1.176 279 A CA 1.769 53.754 52.037 -0.086 0.000 0.631 279 A CB -0.541 18.416 19.000 -0.072 0.000 0.814 279 A HN 0.540 nan 8.150 nan 0.000 0.446 280 E N 0.505 120.674 120.200 -0.053 0.000 2.230 280 E HA -0.008 4.349 4.350 0.011 0.000 0.192 280 E C 1.153 177.744 176.600 -0.015 0.000 0.987 280 E CA 0.708 57.091 56.400 -0.028 0.000 0.841 280 E CB -0.155 29.528 29.700 -0.028 0.000 0.783 280 E HN 0.692 nan 8.360 nan 0.000 0.481 281 S N 0.410 116.095 115.700 -0.025 0.000 2.614 281 S HA 0.136 4.612 4.470 0.011 0.000 0.265 281 S C 0.631 175.245 174.600 0.023 0.000 1.303 281 S CA -0.532 57.667 58.200 -0.001 0.000 1.000 281 S CB 1.180 64.373 63.200 -0.011 0.000 0.935 281 S HN -0.097 nan 8.310 nan 0.000 0.551 282 D N 0.514 120.945 120.400 0.052 0.000 2.360 282 D HA 0.307 4.953 4.640 0.011 0.000 0.210 282 D C 0.798 177.143 176.300 0.075 0.000 1.047 282 D CA 0.765 54.816 54.000 0.085 0.000 0.854 282 D CB 0.513 41.387 40.800 0.123 0.000 0.936 282 D HN 0.806 nan 8.370 nan 0.000 0.514 283 G N 0.201 109.027 108.800 0.043 0.000 2.328 283 G HA2 0.352 4.318 3.960 0.011 0.000 0.295 283 G HA3 0.352 4.318 3.960 0.011 0.000 0.295 283 G C -1.912 172.999 174.900 0.020 0.000 1.413 283 G CA -0.692 44.414 45.100 0.010 0.000 0.817 283 G HN -0.080 nan 8.290 nan 0.000 0.546 284 I N 0.632 121.214 120.570 0.020 0.000 2.545 284 I HA 0.591 4.767 4.170 0.011 0.000 0.292 284 I C -0.149 175.981 176.117 0.021 0.000 1.040 284 I CA -0.720 60.615 61.300 0.059 0.000 1.068 284 I CB 1.762 39.858 38.000 0.160 0.000 1.251 284 I HN 0.708 nan 8.210 nan 0.000 0.424 285 M N 6.948 126.562 119.600 0.024 0.000 2.383 285 M HA 0.660 5.146 4.480 0.011 0.000 0.325 285 M C -1.776 174.528 176.300 0.006 0.000 1.092 285 M CA -0.285 55.017 55.300 0.003 0.000 0.961 285 M CB 2.125 34.727 32.600 0.002 0.000 1.672 285 M HN 0.463 nan 8.290 nan 0.000 0.438 286 I N 3.799 124.364 120.570 -0.008 0.000 2.571 286 I HA 0.610 4.787 4.170 0.011 0.000 0.289 286 I C -0.981 175.128 176.117 -0.013 0.000 1.115 286 I CA -0.584 60.704 61.300 -0.019 0.000 1.045 286 I CB 2.258 40.233 38.000 -0.042 0.000 1.238 286 I HN 0.814 nan 8.210 nan 0.000 0.424 287 A N 5.864 128.679 122.820 -0.008 0.000 2.303 287 A HA 0.521 4.847 4.320 0.011 0.000 0.320 287 A C 0.898 178.479 177.584 -0.005 0.000 1.192 287 A CA -0.578 51.458 52.037 -0.001 0.000 0.821 287 A CB 1.299 20.306 19.000 0.012 0.000 1.188 287 A HN 0.898 nan 8.150 nan 0.000 0.492 288 R N 2.126 122.624 120.500 -0.003 0.000 2.096 288 R HA -0.153 4.193 4.340 0.011 0.000 0.235 288 R C 1.975 178.276 176.300 0.003 0.000 1.127 288 R CA 2.048 58.147 56.100 -0.002 0.000 0.968 288 R CB -0.307 29.998 30.300 0.008 0.000 0.861 288 R HN 0.895 nan 8.270 nan 0.000 0.440 289 G N 0.239 109.044 108.800 0.009 0.000 2.422 289 G HA2 -0.267 3.700 3.960 0.011 0.000 0.218 289 G HA3 -0.267 3.700 3.960 0.011 0.000 0.218 289 G C 0.685 175.594 174.900 0.016 0.000 1.146 289 G CA 1.282 46.391 45.100 0.014 0.000 0.769 289 G HN 0.398 nan 8.290 nan 0.000 0.547 290 D N -0.008 120.402 120.400 0.017 0.000 2.137 290 D HA 0.045 4.692 4.640 0.011 0.000 0.202 290 D C 2.518 178.824 176.300 0.008 0.000 0.970 290 D CA 0.198 54.215 54.000 0.027 0.000 0.837 290 D CB -0.070 40.754 40.800 0.040 0.000 0.981 290 D HN 0.217 nan 8.370 nan 0.000 0.475 291 L N 0.489 121.703 121.223 -0.015 0.000 2.083 291 L HA -0.034 4.312 4.340 0.011 0.000 0.209 291 L C 2.168 179.020 176.870 -0.031 0.000 1.083 291 L CA 1.124 55.940 54.840 -0.040 0.000 0.752 291 L CB -0.500 41.523 42.059 -0.060 0.000 0.899 291 L HN 0.151 nan 8.230 nan 0.000 0.433 292 G N -1.294 107.497 108.800 -0.015 0.000 3.155 292 G HA2 -0.055 3.911 3.960 0.011 0.000 0.213 292 G HA3 -0.055 3.911 3.960 0.011 0.000 0.213 292 G C 1.415 176.315 174.900 0.000 0.000 1.196 292 G CA -0.109 44.986 45.100 -0.008 0.000 0.846 292 G HN 0.072 nan 8.290 nan 0.000 0.516 293 M N 0.011 119.613 119.600 0.004 0.000 2.240 293 M HA 0.109 4.595 4.480 0.011 0.000 0.257 293 M C 2.109 178.415 176.300 0.010 0.000 1.107 293 M CA 1.139 56.448 55.300 0.015 0.000 1.169 293 M CB -0.654 31.966 32.600 0.033 0.000 1.307 293 M HN 0.257 nan 8.290 nan 0.000 0.447 294 E N 0.000 120.203 120.200 0.004 0.000 2.478 294 E HA 0.195 4.551 4.350 0.011 0.000 0.194 294 E C 0.152 176.743 176.600 -0.015 0.000 1.045 294 E CA 0.075 56.475 56.400 -0.000 0.000 0.868 294 E CB 0.453 30.153 29.700 0.001 0.000 0.885 294 E HN 0.412 nan 8.360 nan 0.000 0.505 295 I N 0.769 121.324 120.570 -0.025 0.000 2.437 295 I HA 0.079 4.256 4.170 0.011 0.000 0.298 295 I C 0.485 176.587 176.117 -0.026 0.000 0.984 295 I CA -0.798 60.480 61.300 -0.037 0.000 1.214 295 I CB 1.776 39.740 38.000 -0.060 0.000 1.365 295 I HN -0.156 nan 8.210 nan 0.000 0.469 296 S N 6.938 122.622 115.700 -0.026 0.000 2.563 296 S HA 0.063 4.539 4.470 0.011 0.000 0.294 296 S C -1.033 173.561 174.600 -0.010 0.000 1.279 296 S CA -0.944 57.247 58.200 -0.015 0.000 1.069 296 S CB 0.565 63.755 63.200 -0.017 0.000 0.828 296 S HN 0.474 nan 8.310 nan 0.000 0.497 297 P HA -0.199 nan 4.420 nan 0.000 0.217 297 P C 1.137 178.462 177.300 0.042 0.000 1.148 297 P CA 1.341 64.452 63.100 0.019 0.000 0.828 297 P CB -0.114 31.599 31.700 0.021 0.000 0.783 298 E N 1.143 121.370 120.200 0.045 0.000 2.418 298 E HA -0.135 4.222 4.350 0.011 0.000 0.197 298 E C 0.970 177.634 176.600 0.107 0.000 1.026 298 E CA 0.804 57.262 56.400 0.096 0.000 0.862 298 E CB -0.332 29.414 29.700 0.077 0.000 0.799 298 E HN 0.282 nan 8.360 nan 0.000 0.518 299 K N 0.971 121.359 120.400 -0.021 0.000 2.455 299 K HA 0.101 4.427 4.320 0.011 0.000 0.206 299 K C 1.748 178.205 176.600 -0.238 0.000 1.027 299 K CA 0.380 56.549 56.287 -0.197 0.000 1.113 299 K CB 1.127 33.530 32.500 -0.161 0.000 0.850 299 K HN 0.061 nan 8.250 nan 0.000 0.503 300 V N -0.531 119.337 119.914 -0.077 0.000 2.358 300 V HA -0.239 3.887 4.120 0.011 0.000 0.246 300 V C 2.073 178.136 176.094 -0.050 0.000 1.047 300 V CA 1.263 63.538 62.300 -0.040 0.000 1.035 300 V CB -1.024 30.822 31.823 0.039 0.000 0.658 300 V HN 0.344 nan 8.190 nan 0.000 0.452 301 F N 0.451 120.374 119.950 -0.045 0.000 2.407 301 F HA 0.160 4.694 4.527 0.010 0.000 0.299 301 F C 1.826 177.592 175.800 -0.057 0.000 1.097 301 F CA 1.027 58.998 58.000 -0.048 0.000 1.422 301 F CB -1.096 37.881 39.000 -0.038 0.000 1.067 301 F HN 0.106 nan 8.300 nan 0.000 0.539 302 L N 0.971 121.724 121.223 -0.783 0.000 2.027 302 L HA -0.112 4.235 4.340 0.011 0.000 0.206 302 L C 2.991 179.688 176.870 -0.287 0.000 1.074 302 L CA 1.280 55.786 54.840 -0.556 0.000 0.745 302 L CB -1.123 40.587 42.059 -0.582 0.000 0.898 302 L HN 0.330 nan 8.230 nan 0.000 0.433 303 A N -0.669 121.997 122.820 -0.257 0.000 1.972 303 A HA -0.220 4.107 4.320 0.011 0.000 0.219 303 A C 2.213 179.670 177.584 -0.213 0.000 1.169 303 A CA 1.401 53.302 52.037 -0.227 0.000 0.635 303 A CB -0.364 18.517 19.000 -0.198 0.000 0.810 303 A HN 0.498 nan 8.150 nan 0.000 0.446 304 Q N -0.609 119.105 119.800 -0.142 0.000 2.020 304 Q HA -0.132 4.214 4.340 0.011 0.000 0.198 304 Q C 2.586 178.534 176.000 -0.087 0.000 0.974 304 Q CA 1.969 57.714 55.803 -0.097 0.000 0.829 304 Q CB -0.368 28.355 28.738 -0.026 0.000 0.894 304 Q HN 0.669 nan 8.270 nan 0.000 0.433 305 K N 1.216 121.585 120.400 -0.052 0.000 2.103 305 K HA -0.149 4.177 4.320 0.011 0.000 0.207 305 K C 1.890 178.453 176.600 -0.063 0.000 1.048 305 K CA 1.557 57.827 56.287 -0.028 0.000 0.930 305 K CB -1.163 31.352 32.500 0.024 0.000 0.716 305 K HN 0.226 nan 8.250 nan 0.000 0.444 306 L N -0.258 120.898 121.223 -0.112 0.000 2.017 306 L HA 0.004 4.350 4.340 0.011 0.000 0.208 306 L C 2.538 179.324 176.870 -0.140 0.000 1.073 306 L CA 2.182 56.948 54.840 -0.123 0.000 0.745 306 L CB -0.219 41.739 42.059 -0.168 0.000 0.894 306 L HN 0.469 nan 8.230 nan 0.000 0.432 307 M N -1.177 118.265 119.600 -0.263 0.000 2.236 307 M HA -0.078 4.409 4.480 0.011 0.000 0.266 307 M C 2.182 178.459 176.300 -0.038 0.000 1.070 307 M CA 1.514 56.609 55.300 -0.341 0.000 1.137 307 M CB -0.205 32.013 32.600 -0.637 0.000 1.378 307 M HN 0.254 nan 8.290 nan 0.000 0.426 308 I N -0.803 119.737 120.570 -0.050 0.000 2.252 308 I HA -0.241 3.936 4.170 0.011 0.000 0.245 308 I C 2.502 178.626 176.117 0.012 0.000 1.102 308 I CA 0.988 62.283 61.300 -0.007 0.000 1.385 308 I CB -0.407 37.580 38.000 -0.021 0.000 1.064 308 I HN 0.183 nan 8.210 nan 0.000 0.414 309 S N 0.494 116.196 115.700 0.004 0.000 2.356 309 S HA -0.170 4.306 4.470 0.011 0.000 0.223 309 S C 2.006 176.626 174.600 0.033 0.000 1.032 309 S CA 1.345 59.551 58.200 0.009 0.000 1.005 309 S CB -0.119 63.081 63.200 0.000 0.000 0.867 309 S HN 0.336 nan 8.310 nan 0.000 0.449 310 K N 0.026 120.474 120.400 0.080 0.000 2.148 310 K HA -0.034 4.293 4.320 0.011 0.000 0.204 310 K C 2.290 178.956 176.600 0.110 0.000 1.050 310 K CA 1.049 57.413 56.287 0.127 0.000 0.942 310 K CB -0.285 32.385 32.500 0.283 0.000 0.724 310 K HN 0.371 nan 8.250 nan 0.000 0.446 311 C N 0.937 120.316 119.300 0.133 0.000 2.446 311 C HA -0.054 4.412 4.460 0.011 0.000 0.277 311 C C 2.233 177.243 174.990 0.033 0.000 1.275 311 C CA 0.668 59.738 59.018 0.087 0.000 1.727 311 C CB -1.176 26.623 27.740 0.098 0.000 2.010 311 C HN 0.551 nan 8.230 nan 0.000 0.486 312 N N 0.876 119.587 118.700 0.018 0.000 2.043 312 N HA -0.142 4.605 4.740 0.011 0.000 0.193 312 N C 1.599 177.081 175.510 -0.047 0.000 1.037 312 N CA 1.196 54.238 53.050 -0.012 0.000 0.851 312 N CB -0.263 38.215 38.487 -0.016 0.000 1.027 312 N HN 0.457 nan 8.380 nan 0.000 0.422 313 L N 0.468 121.670 121.223 -0.035 0.000 2.083 313 L HA -0.176 4.170 4.340 0.011 0.000 0.209 313 L C 2.165 178.997 176.870 -0.062 0.000 1.083 313 L CA 1.031 55.837 54.840 -0.057 0.000 0.752 313 L CB -0.166 41.877 42.059 -0.026 0.000 0.899 313 L HN 0.185 nan 8.230 nan 0.000 0.433 314 Q N -0.261 119.521 119.800 -0.032 0.000 2.389 314 Q HA 0.077 4.423 4.340 0.011 0.000 0.204 314 Q C 1.383 177.371 176.000 -0.021 0.000 0.944 314 Q CA 0.776 56.564 55.803 -0.024 0.000 0.908 314 Q CB 0.216 28.945 28.738 -0.015 0.000 1.002 314 Q HN 0.467 nan 8.270 nan 0.000 0.493 315 G N 0.302 109.085 108.800 -0.028 0.000 2.160 315 G HA2 -0.245 3.722 3.960 0.011 0.000 0.251 315 G HA3 -0.245 3.722 3.960 0.011 0.000 0.251 315 G C -0.228 174.737 174.900 0.108 0.000 1.008 315 G CA 0.177 45.279 45.100 0.004 0.000 0.724 315 G HN 0.069 nan 8.290 nan 0.000 0.514 316 K N 1.015 121.458 120.400 0.071 0.000 2.172 316 K HA 0.416 4.742 4.320 0.011 0.000 0.276 316 K C -2.171 174.431 176.600 0.004 0.000 1.013 316 K CA -1.853 54.475 56.287 0.069 0.000 0.913 316 K CB 1.922 34.440 32.500 0.031 0.000 1.055 316 K HN 0.166 nan 8.250 nan 0.000 0.461 317 P HA 0.244 nan 4.420 nan 0.000 0.275 317 P C -0.482 176.743 177.300 -0.124 0.000 1.228 317 P CA -0.288 62.656 63.100 -0.261 0.000 0.786 317 P CB 0.904 32.263 31.700 -0.570 0.000 0.927 318 I N 2.352 122.862 120.570 -0.099 0.000 2.582 318 I HA 0.424 4.601 4.170 0.011 0.000 0.292 318 I C -1.001 175.075 176.117 -0.068 0.000 1.066 318 I CA -1.348 59.920 61.300 -0.054 0.000 1.053 318 I CB 1.428 39.423 38.000 -0.010 0.000 1.241 318 I HN 0.157 nan 8.210 nan 0.000 0.421 319 I N 6.360 126.892 120.570 -0.063 0.000 2.355 319 I HA 0.266 4.443 4.170 0.011 0.000 0.288 319 I C -0.231 175.864 176.117 -0.037 0.000 0.999 319 I CA -0.446 60.817 61.300 -0.062 0.000 1.163 319 I CB 1.782 39.730 38.000 -0.086 0.000 1.316 319 I HN 0.462 nan 8.210 nan 0.000 0.454 320 T N 5.812 120.348 114.554 -0.031 0.000 2.738 320 T HA 0.206 4.563 4.350 0.011 0.000 0.294 320 T C 1.058 175.748 174.700 -0.016 0.000 0.914 320 T CA -0.297 61.790 62.100 -0.021 0.000 1.052 320 T CB 1.047 69.904 68.868 -0.018 0.000 0.897 320 T HN 0.763 nan 8.240 nan 0.000 0.522 321 A N 3.429 126.242 122.820 -0.012 0.000 2.218 321 A HA 0.186 4.513 4.320 0.011 0.000 0.209 321 A C 1.389 178.973 177.584 0.001 0.000 1.168 321 A CA -0.199 51.835 52.037 -0.004 0.000 0.804 321 A CB -0.300 18.701 19.000 0.002 0.000 0.834 321 A HN 0.644 nan 8.150 nan 0.000 0.482 322 T N 1.609 116.163 114.554 -0.001 0.000 2.891 322 T HA -0.000 4.356 4.350 0.011 0.000 0.296 322 T C 0.218 174.921 174.700 0.005 0.000 1.025 322 T CA 0.377 62.479 62.100 0.003 0.000 1.149 322 T CB 0.223 69.092 68.868 0.002 0.000 1.007 322 T HN 0.520 nan 8.240 nan 0.000 0.528 323 Q N 3.074 122.878 119.800 0.008 0.000 2.324 323 Q HA 0.179 4.525 4.340 0.011 0.000 0.257 323 Q C 0.519 176.523 176.000 0.007 0.000 1.080 323 Q CA 0.001 55.809 55.803 0.008 0.000 0.907 323 Q CB 0.214 28.958 28.738 0.011 0.000 1.274 323 Q HN 0.710 nan 8.270 nan 0.000 0.434 324 M N 3.933 123.537 119.600 0.006 0.000 2.308 324 M HA 0.166 4.653 4.480 0.011 0.000 0.269 324 M C 0.051 176.354 176.300 0.006 0.000 1.040 324 M CA 0.211 55.513 55.300 0.005 0.000 1.024 324 M CB 0.829 33.430 32.600 0.002 0.000 1.465 324 M HN 0.447 nan 8.290 nan 0.000 0.517 325 L N 0.981 122.210 121.223 0.010 0.000 3.059 325 L HA 0.198 4.544 4.340 0.011 0.000 0.298 325 L C 1.146 178.028 176.870 0.020 0.000 1.304 325 L CA -0.228 54.621 54.840 0.015 0.000 0.855 325 L CB 0.226 42.295 42.059 0.017 0.000 1.266 325 L HN 0.143 nan 8.230 nan 0.000 0.572 326 E N -0.253 119.956 120.200 0.016 0.000 2.338 326 E HA -0.186 4.170 4.350 0.011 0.000 0.197 326 E C 1.940 178.553 176.600 0.022 0.000 1.007 326 E CA 1.506 57.916 56.400 0.016 0.000 0.849 326 E CB 0.074 29.781 29.700 0.011 0.000 0.774 326 E HN 0.464 nan 8.360 nan 0.000 0.506 327 S N 0.439 116.156 115.700 0.028 0.000 2.406 327 S HA -0.092 4.384 4.470 0.011 0.000 0.228 327 S C 1.869 176.512 174.600 0.070 0.000 1.020 327 S CA 0.848 59.072 58.200 0.040 0.000 0.965 327 S CB -0.307 62.913 63.200 0.034 0.000 0.798 327 S HN 0.197 nan 8.310 nan 0.000 0.488 328 M N 2.060 121.705 119.600 0.075 0.000 2.530 328 M HA -0.046 4.440 4.480 0.011 0.000 0.261 328 M C 1.856 178.241 176.300 0.142 0.000 1.067 328 M CA 1.143 56.519 55.300 0.128 0.000 1.071 328 M CB -2.043 30.613 32.600 0.093 0.000 1.405 328 M HN 0.423 nan 8.290 nan 0.000 0.478 329 T N 0.774 115.365 114.554 0.061 0.000 2.788 329 T HA -0.101 4.256 4.350 0.011 0.000 0.268 329 T C 2.186 176.856 174.700 -0.049 0.000 1.044 329 T CA 2.273 64.372 62.100 -0.003 0.000 1.139 329 T CB -0.147 68.712 68.868 -0.015 0.000 0.867 329 T HN 0.664 nan 8.240 nan 0.000 0.454 330 K N 0.213 120.627 120.400 0.023 0.000 2.450 330 K HA 0.364 4.691 4.320 0.011 0.000 0.206 330 K C 0.341 177.063 176.600 0.204 0.000 1.148 330 K CA -0.221 56.074 56.287 0.014 0.000 1.014 330 K CB 0.280 32.783 32.500 0.006 0.000 0.966 330 K HN 0.276 nan 8.250 nan 0.000 0.566 331 N N 0.202 119.076 118.700 0.291 0.000 2.314 331 N HA 0.398 5.145 4.740 0.011 0.000 0.304 331 N C -2.411 173.248 175.510 0.249 0.000 1.073 331 N CA -2.236 50.984 53.050 0.283 0.000 0.822 331 N CB 2.309 40.865 38.487 0.116 0.000 1.280 331 N HN -0.180 nan 8.380 nan 0.000 0.489 332 P HA 0.017 nan 4.420 nan 0.000 0.222 332 P C -0.170 177.000 177.300 -0.217 0.000 1.153 332 P CA 1.132 63.903 63.100 -0.549 0.000 0.798 332 P CB 0.391 31.706 31.700 -0.642 0.000 0.796 333 R N 0.396 120.836 120.500 -0.100 0.000 2.740 333 R HA 0.633 4.980 4.340 0.011 0.000 0.282 333 R C -2.902 173.389 176.300 -0.014 0.000 0.969 333 R CA -2.104 53.962 56.100 -0.056 0.000 0.918 333 R CB -0.647 29.619 30.300 -0.057 0.000 1.175 333 R HN 0.003 nan 8.270 nan 0.000 0.464 334 P HA 0.377 nan 4.420 nan 0.000 0.281 334 P C -0.544 176.756 177.300 -0.001 0.000 1.281 334 P CA -0.201 62.901 63.100 0.004 0.000 0.811 334 P CB 0.802 32.504 31.700 0.003 0.000 1.154 335 T N -0.187 114.369 114.554 0.002 0.000 2.898 335 T HA 0.280 4.636 4.350 0.011 0.000 0.301 335 T C 1.887 176.583 174.700 -0.006 0.000 1.049 335 T CA 0.068 62.167 62.100 -0.001 0.000 1.095 335 T CB 0.173 69.040 68.868 0.000 0.000 0.976 335 T HN 0.487 nan 8.240 nan 0.000 0.539 336 R N 1.081 121.576 120.500 -0.008 0.000 2.096 336 R HA 0.052 4.399 4.340 0.011 0.000 0.235 336 R C 2.621 178.913 176.300 -0.013 0.000 1.127 336 R CA 1.976 58.070 56.100 -0.011 0.000 0.968 336 R CB -1.633 28.660 30.300 -0.012 0.000 0.861 336 R HN 0.831 nan 8.270 nan 0.000 0.440 337 A N 0.846 123.659 122.820 -0.012 0.000 1.968 337 A HA -0.101 4.225 4.320 0.011 0.000 0.217 337 A C 2.164 179.740 177.584 -0.013 0.000 1.169 337 A CA 1.419 53.448 52.037 -0.014 0.000 0.638 337 A CB -0.178 18.814 19.000 -0.014 0.000 0.812 337 A HN 0.693 nan 8.150 nan 0.000 0.446 338 E N -0.374 119.821 120.200 -0.008 0.000 2.106 338 E HA -0.101 4.256 4.350 0.011 0.000 0.192 338 E C 1.959 178.556 176.600 -0.007 0.000 0.984 338 E CA 1.124 57.521 56.400 -0.005 0.000 0.806 338 E CB -0.178 29.522 29.700 0.001 0.000 0.750 338 E HN 0.404 nan 8.360 nan 0.000 0.458 339 V N 1.211 121.120 119.914 -0.008 0.000 2.261 339 V HA -0.265 3.861 4.120 0.011 0.000 0.246 339 V C 2.758 178.844 176.094 -0.012 0.000 1.047 339 V CA 2.234 64.528 62.300 -0.009 0.000 1.015 339 V CB -0.886 30.931 31.823 -0.010 0.000 0.642 339 V HN 0.504 nan 8.190 nan 0.000 0.446 340 T N -2.108 112.436 114.554 -0.016 0.000 3.007 340 T HA -0.206 4.151 4.350 0.011 0.000 0.270 340 T C 1.600 176.286 174.700 -0.023 0.000 1.107 340 T CA 1.598 63.686 62.100 -0.021 0.000 1.118 340 T CB -0.371 68.481 68.868 -0.026 0.000 0.889 340 T HN 0.450 nan 8.240 nan 0.000 0.506 341 D N 0.916 121.304 120.400 -0.019 0.000 2.123 341 D HA -0.046 4.600 4.640 0.011 0.000 0.200 341 D C 2.121 178.412 176.300 -0.014 0.000 0.976 341 D CA 0.772 54.761 54.000 -0.017 0.000 0.831 341 D CB -0.320 40.473 40.800 -0.012 0.000 0.974 341 D HN 0.344 nan 8.370 nan 0.000 0.469 342 V N 0.849 120.757 119.914 -0.011 0.000 2.358 342 V HA -0.146 3.980 4.120 0.011 0.000 0.246 342 V C 2.603 178.691 176.094 -0.012 0.000 1.047 342 V CA 1.649 63.944 62.300 -0.008 0.000 1.035 342 V CB -0.878 30.943 31.823 -0.005 0.000 0.658 342 V HN 0.270 nan 8.190 nan 0.000 0.452 343 A N 0.435 123.247 122.820 -0.014 0.000 1.902 343 A HA -0.219 4.107 4.320 0.011 0.000 0.217 343 A C 2.084 179.655 177.584 -0.022 0.000 1.181 343 A CA 1.957 53.984 52.037 -0.017 0.000 0.623 343 A CB -0.639 18.350 19.000 -0.018 0.000 0.818 343 A HN 0.580 nan 8.150 nan 0.000 0.443 344 N N 0.288 118.973 118.700 -0.024 0.000 2.244 344 N HA -0.074 4.672 4.740 0.011 0.000 0.183 344 N C 1.876 177.374 175.510 -0.021 0.000 1.016 344 N CA 1.283 54.316 53.050 -0.027 0.000 0.866 344 N CB -0.408 38.059 38.487 -0.033 0.000 0.980 344 N HN 0.487 nan 8.380 nan 0.000 0.430 345 A N 0.891 123.700 122.820 -0.017 0.000 1.902 345 A HA -0.077 4.250 4.320 0.011 0.000 0.217 345 A C 2.516 180.088 177.584 -0.019 0.000 1.181 345 A CA 1.205 53.233 52.037 -0.015 0.000 0.623 345 A CB -0.747 18.246 19.000 -0.012 0.000 0.818 345 A HN 0.083 nan 8.150 nan 0.000 0.443 346 V N 0.302 120.204 119.914 -0.021 0.000 2.287 346 V HA -0.265 3.862 4.120 0.011 0.000 0.248 346 V C 2.486 178.559 176.094 -0.034 0.000 1.053 346 V CA 1.993 64.278 62.300 -0.025 0.000 1.027 346 V CB -0.814 30.997 31.823 -0.021 0.000 0.646 346 V HN 0.571 nan 8.190 nan 0.000 0.447 347 L N -0.300 120.901 121.223 -0.037 0.000 2.362 347 L HA -0.116 4.230 4.340 0.011 0.000 0.219 347 L C 2.165 179.011 176.870 -0.040 0.000 1.134 347 L CA 0.973 55.785 54.840 -0.048 0.000 0.807 347 L CB -0.650 41.382 42.059 -0.046 0.000 0.927 347 L HN 0.373 nan 8.230 nan 0.000 0.447 348 D N 0.504 120.887 120.400 -0.028 0.000 2.219 348 D HA -0.059 4.587 4.640 0.011 0.000 0.205 348 D C 1.548 177.834 176.300 -0.023 0.000 0.970 348 D CA 1.422 55.411 54.000 -0.019 0.000 0.851 348 D CB 0.333 41.127 40.800 -0.010 0.000 0.943 348 D HN 0.423 nan 8.370 nan 0.000 0.488 349 G N 0.542 109.326 108.800 -0.027 0.000 2.155 349 G HA2 -0.195 3.772 3.960 0.011 0.000 0.135 349 G HA3 -0.195 3.772 3.960 0.011 0.000 0.135 349 G C 0.356 175.244 174.900 -0.021 0.000 1.023 349 G CA 0.183 45.268 45.100 -0.025 0.000 0.688 349 G HN 0.324 nan 8.290 nan 0.000 0.499 350 T N -0.156 114.384 114.554 -0.025 0.000 2.913 350 T HA 0.405 4.761 4.350 0.011 0.000 0.297 350 T C 1.332 176.010 174.700 -0.037 0.000 1.029 350 T CA 0.500 62.583 62.100 -0.028 0.000 1.104 350 T CB 0.570 69.422 68.868 -0.027 0.000 0.964 350 T HN 0.157 nan 8.240 nan 0.000 0.532 351 D N 1.780 122.151 120.400 -0.048 0.000 2.162 351 D HA 0.085 4.731 4.640 0.011 0.000 0.205 351 D C 0.354 176.616 176.300 -0.063 0.000 0.964 351 D CA 0.735 54.695 54.000 -0.067 0.000 0.847 351 D CB 0.341 41.087 40.800 -0.089 0.000 0.988 351 D HN 0.423 nan 8.370 nan 0.000 0.480 352 C N 0.698 119.970 119.300 -0.047 0.000 2.712 352 C HA 0.552 5.018 4.460 0.011 0.000 0.308 352 C C 0.009 174.987 174.990 -0.020 0.000 1.201 352 C CA -0.982 58.023 59.018 -0.021 0.000 1.554 352 C CB 1.768 29.485 27.740 -0.038 0.000 2.117 352 C HN 0.088 nan 8.230 nan 0.000 0.480 353 V N 1.018 120.929 119.914 -0.004 0.000 2.919 353 V HA 0.783 4.910 4.120 0.011 0.000 0.316 353 V C -0.624 175.468 176.094 -0.004 0.000 1.077 353 V CA -0.694 61.603 62.300 -0.005 0.000 0.977 353 V CB 1.856 33.678 31.823 -0.000 0.000 1.039 353 V HN 0.961 nan 8.190 nan 0.000 0.441 354 M N 2.957 122.554 119.600 -0.005 0.000 2.393 354 M HA 0.651 5.138 4.480 0.011 0.000 0.299 354 M C -2.072 174.227 176.300 -0.002 0.000 1.103 354 M CA -0.695 54.602 55.300 -0.006 0.000 0.910 354 M CB 2.118 34.713 32.600 -0.009 0.000 1.659 354 M HN 0.757 nan 8.290 nan 0.000 0.445 355 L N 2.885 124.105 121.223 -0.003 0.000 2.296 355 L HA 0.475 4.821 4.340 0.011 0.000 0.286 355 L C 0.231 177.098 176.870 -0.004 0.000 1.023 355 L CA -0.152 54.687 54.840 -0.001 0.000 0.812 355 L CB 1.927 43.985 42.059 -0.001 0.000 1.223 355 L HN 0.801 nan 8.230 nan 0.000 0.421 356 S N 1.398 117.098 115.700 0.001 0.000 2.650 356 S HA 0.110 4.586 4.470 0.011 0.000 0.182 356 S C 1.630 176.228 174.600 -0.003 0.000 0.832 356 S CA 0.508 58.710 58.200 0.003 0.000 0.860 356 S CB -0.109 63.099 63.200 0.013 0.000 0.818 356 S HN 0.870 nan 8.310 nan 0.000 0.600 357 G N 1.073 109.872 108.800 -0.002 0.000 2.484 357 G HA2 -0.070 3.897 3.960 0.011 0.000 0.218 357 G HA3 -0.070 3.897 3.960 0.011 0.000 0.218 357 G C 1.045 175.936 174.900 -0.016 0.000 1.130 357 G CA 0.567 45.659 45.100 -0.013 0.000 0.784 357 G HN 0.447 nan 8.290 nan 0.000 0.543 358 E N 0.452 120.650 120.200 -0.004 0.000 2.110 358 E HA -0.097 4.259 4.350 0.011 0.000 0.193 358 E C 2.775 179.375 176.600 -0.001 0.000 0.988 358 E CA 1.851 58.255 56.400 0.006 0.000 0.804 358 E CB -0.249 29.463 29.700 0.019 0.000 0.745 358 E HN 0.566 nan 8.360 nan 0.000 0.458 359 T N -2.365 112.183 114.554 -0.010 0.000 3.039 359 T HA 0.333 4.690 4.350 0.011 0.000 0.250 359 T C 1.986 176.666 174.700 -0.034 0.000 1.052 359 T CA 0.344 62.433 62.100 -0.019 0.000 1.125 359 T CB 0.019 68.872 68.868 -0.025 0.000 0.908 359 T HN 0.141 nan 8.240 nan 0.000 0.473 360 A N 2.036 124.834 122.820 -0.036 0.000 1.843 360 A HA 0.551 4.877 4.320 0.011 0.000 0.213 360 A C 1.954 179.507 177.584 -0.053 0.000 1.202 360 A CA 0.963 52.973 52.037 -0.045 0.000 0.607 360 A CB -0.901 18.077 19.000 -0.036 0.000 0.847 360 A HN 0.675 nan 8.150 nan 0.000 0.445 361 G N -0.708 108.059 108.800 -0.054 0.000 4.740 361 G HA2 0.505 4.472 3.960 0.011 0.000 0.290 361 G HA3 0.505 4.472 3.960 0.011 0.000 0.290 361 G C -0.045 174.812 174.900 -0.072 0.000 1.333 361 G CA 0.423 45.483 45.100 -0.067 0.000 0.923 361 G HN 0.788 nan 8.290 nan 0.000 0.559 362 G N -0.348 108.406 108.800 -0.077 0.000 2.533 362 G HA2 0.487 4.454 3.960 0.011 0.000 0.304 362 G HA3 0.487 4.454 3.960 0.011 0.000 0.304 362 G C 0.477 175.275 174.900 -0.171 0.000 1.263 362 G CA -0.677 44.363 45.100 -0.101 0.000 0.964 362 G HN 0.173 nan 8.290 nan 0.000 0.479 363 K N -0.464 119.744 120.400 -0.320 0.000 2.217 363 K HA 0.073 4.400 4.320 0.011 0.000 0.202 363 K C -0.234 175.965 176.600 -0.669 0.000 1.051 363 K CA 1.085 57.010 56.287 -0.603 0.000 0.952 363 K CB 0.016 31.934 32.500 -0.970 0.000 0.736 363 K HN 0.437 nan 8.250 nan 0.000 0.453 364 F N 0.819 120.762 119.950 -0.012 0.000 2.550 364 F HA 0.211 4.744 4.527 0.010 0.000 0.348 364 F C -1.898 173.895 175.800 -0.012 0.000 1.219 364 F CA -2.049 55.944 58.000 -0.011 0.000 1.203 364 F CB 1.444 40.439 39.000 -0.009 0.000 1.436 364 F HN -0.104 nan 8.300 nan 0.000 0.541 365 P HA -0.063 nan 4.420 nan 0.000 0.217 365 P C 1.634 178.970 177.300 0.060 0.000 1.154 365 P CA 0.867 64.002 63.100 0.060 0.000 0.841 365 P CB 0.525 32.236 31.700 0.019 0.000 0.790 366 V N 1.696 121.650 119.914 0.067 0.000 2.427 366 V HA -0.181 3.945 4.120 0.011 0.000 0.248 366 V C 2.553 178.672 176.094 0.042 0.000 1.051 366 V CA 1.862 64.189 62.300 0.046 0.000 1.048 366 V CB -1.238 30.610 31.823 0.043 0.000 0.666 366 V HN 0.121 nan 8.190 nan 0.000 0.456 367 E N 0.946 121.183 120.200 0.061 0.000 2.204 367 E HA -0.132 4.224 4.350 0.011 0.000 0.194 367 E C 2.294 178.911 176.600 0.028 0.000 0.989 367 E CA 1.363 57.778 56.400 0.024 0.000 0.824 367 E CB -0.550 29.141 29.700 -0.015 0.000 0.756 367 E HN 0.585 nan 8.360 nan 0.000 0.477 368 A N 1.557 124.409 122.820 0.054 0.000 1.873 368 A HA -0.109 4.218 4.320 0.011 0.000 0.215 368 A C 2.637 180.235 177.584 0.024 0.000 1.186 368 A CA 1.502 53.564 52.037 0.042 0.000 0.616 368 A CB -0.717 18.312 19.000 0.049 0.000 0.823 368 A HN 0.137 nan 8.150 nan 0.000 0.442 369 V N 0.009 119.936 119.914 0.021 0.000 2.343 369 V HA -0.218 3.908 4.120 0.011 0.000 0.247 369 V C 2.693 178.795 176.094 0.014 0.000 1.051 369 V CA 2.401 64.710 62.300 0.015 0.000 1.036 369 V CB -1.522 30.308 31.823 0.012 0.000 0.654 369 V HN 0.602 nan 8.190 nan 0.000 0.451 370 T N 0.736 115.297 114.554 0.012 0.000 2.746 370 T HA -0.110 4.247 4.350 0.011 0.000 0.267 370 T C 1.857 176.560 174.700 0.004 0.000 1.039 370 T CA 1.490 63.594 62.100 0.007 0.000 1.142 370 T CB -0.222 68.647 68.868 0.001 0.000 0.866 370 T HN 0.241 nan 8.240 nan 0.000 0.444 371 I N 0.654 121.225 120.570 0.002 0.000 2.353 371 I HA 0.018 4.195 4.170 0.011 0.000 0.248 371 I C 2.319 178.439 176.117 0.004 0.000 1.119 371 I CA 0.982 62.282 61.300 -0.001 0.000 1.417 371 I CB -1.132 36.865 38.000 -0.005 0.000 1.078 371 I HN 0.261 nan 8.210 nan 0.000 0.421 372 M N 1.131 120.736 119.600 0.009 0.000 2.065 372 M HA -0.182 4.304 4.480 0.011 0.000 0.259 372 M C 2.484 178.792 176.300 0.014 0.000 1.069 372 M CA 1.882 57.189 55.300 0.011 0.000 1.110 372 M CB -0.413 32.195 32.600 0.013 0.000 1.328 372 M HN 0.049 nan 8.290 nan 0.000 0.405 373 S N 0.170 115.880 115.700 0.017 0.000 2.370 373 S HA -0.168 4.308 4.470 0.011 0.000 0.226 373 S C 1.894 176.505 174.600 0.018 0.000 1.033 373 S CA 1.545 59.759 58.200 0.023 0.000 1.011 373 S CB -0.383 62.832 63.200 0.025 0.000 0.852 373 S HN 0.482 nan 8.310 nan 0.000 0.457 374 K N 0.701 121.108 120.400 0.012 0.000 2.026 374 K HA -0.013 4.313 4.320 0.011 0.000 0.208 374 K C 2.016 178.620 176.600 0.007 0.000 1.048 374 K CA 1.308 57.600 56.287 0.008 0.000 0.929 374 K CB -0.369 32.133 32.500 0.002 0.000 0.713 374 K HN 0.332 nan 8.250 nan 0.000 0.439 375 I N 0.769 121.342 120.570 0.005 0.000 2.226 375 I HA -0.360 3.817 4.170 0.011 0.000 0.245 375 I C 2.485 178.605 176.117 0.004 0.000 1.100 375 I CA 0.875 62.176 61.300 0.002 0.000 1.374 375 I CB -0.421 37.579 38.000 -0.001 0.000 1.057 375 I HN 0.260 nan 8.210 nan 0.000 0.413 376 C N 0.694 119.999 119.300 0.008 0.000 2.413 376 C HA -0.184 4.283 4.460 0.011 0.000 0.277 376 C C 2.780 177.780 174.990 0.016 0.000 1.228 376 C CA 0.807 59.832 59.018 0.011 0.000 1.731 376 C CB -1.048 26.703 27.740 0.017 0.000 2.042 376 C HN 0.447 nan 8.230 nan 0.000 0.468 377 L N 0.618 121.853 121.223 0.021 0.000 2.017 377 L HA -0.163 4.183 4.340 0.011 0.000 0.208 377 L C 2.808 179.693 176.870 0.024 0.000 1.073 377 L CA 1.527 56.383 54.840 0.027 0.000 0.745 377 L CB -0.678 41.396 42.059 0.025 0.000 0.894 377 L HN 0.389 nan 8.230 nan 0.000 0.432 378 E N 0.025 120.234 120.200 0.015 0.000 2.110 378 E HA -0.197 4.159 4.350 0.011 0.000 0.193 378 E C 2.263 178.868 176.600 0.007 0.000 0.988 378 E CA 1.335 57.741 56.400 0.011 0.000 0.804 378 E CB -0.258 29.444 29.700 0.004 0.000 0.745 378 E HN 0.515 nan 8.360 nan 0.000 0.458 379 A N 1.468 124.290 122.820 0.002 0.000 1.930 379 A HA -0.179 4.148 4.320 0.011 0.000 0.217 379 A C 1.995 179.574 177.584 -0.009 0.000 1.175 379 A CA 1.283 53.315 52.037 -0.008 0.000 0.627 379 A CB -0.373 18.619 19.000 -0.013 0.000 0.815 379 A HN 0.169 nan 8.150 nan 0.000 0.443 380 E N -0.259 119.949 120.200 0.013 0.000 2.204 380 E HA -0.023 4.333 4.350 0.011 0.000 0.194 380 E C 1.963 178.604 176.600 0.067 0.000 0.989 380 E CA 0.742 57.166 56.400 0.040 0.000 0.824 380 E CB -0.197 29.552 29.700 0.082 0.000 0.756 380 E HN 0.616 nan 8.360 nan 0.000 0.477 381 A N -0.094 122.759 122.820 0.054 0.000 2.209 381 A HA -0.083 4.244 4.320 0.011 0.000 0.212 381 A C 1.932 179.535 177.584 0.032 0.000 1.158 381 A CA 0.473 52.547 52.037 0.062 0.000 0.742 381 A CB -0.258 18.768 19.000 0.043 0.000 0.790 381 A HN 0.323 nan 8.150 nan 0.000 0.472 382 C N -0.550 118.748 119.300 -0.004 0.000 2.634 382 C HA 0.321 4.788 4.460 0.011 0.000 0.268 382 C C 1.048 175.993 174.990 -0.074 0.000 1.322 382 C CA -0.748 58.253 59.018 -0.029 0.000 1.737 382 C CB -1.146 26.575 27.740 -0.032 0.000 1.976 382 C HN 0.519 nan 8.230 nan 0.000 0.547 383 I N 2.362 122.845 120.570 -0.145 0.000 2.683 383 I HA 0.001 4.178 4.170 0.011 0.000 0.286 383 I C 0.191 176.129 176.117 -0.298 0.000 1.175 383 I CA 0.727 61.831 61.300 -0.327 0.000 1.429 383 I CB 0.158 37.738 38.000 -0.700 0.000 1.371 383 I HN 0.179 nan 8.210 nan 0.000 0.569 384 D N 6.347 126.615 120.400 -0.220 0.000 2.479 384 D HA 0.093 4.739 4.640 0.011 0.000 0.218 384 D C 0.596 176.844 176.300 -0.086 0.000 1.131 384 D CA -0.191 53.755 54.000 -0.091 0.000 0.916 384 D CB 0.407 41.186 40.800 -0.034 0.000 1.022 384 D HN 0.363 nan 8.370 nan 0.000 0.515 385 Y N 2.531 122.853 120.300 0.037 0.000 2.274 385 Y HA -0.197 4.359 4.550 0.010 0.000 0.290 385 Y C 2.700 178.651 175.900 0.086 0.000 1.145 385 Y CA 1.786 59.918 58.100 0.054 0.000 1.203 385 Y CB -0.085 38.395 38.460 0.033 0.000 0.984 385 Y HN 0.438 nan 8.280 nan 0.000 0.533 386 K N 0.403 120.926 120.400 0.206 0.000 2.025 386 K HA -0.120 4.206 4.320 0.011 0.000 0.207 386 K C 1.907 178.610 176.600 0.171 0.000 1.049 386 K CA 1.593 57.982 56.287 0.170 0.000 0.933 386 K CB -1.325 31.242 32.500 0.111 0.000 0.714 386 K HN 0.326 nan 8.250 nan 0.000 0.438 387 L N 0.341 121.627 121.223 0.106 0.000 2.083 387 L HA 0.054 4.401 4.340 0.011 0.000 0.209 387 L C 2.422 179.336 176.870 0.072 0.000 1.083 387 L CA 1.329 56.212 54.840 0.072 0.000 0.752 387 L CB -0.199 41.879 42.059 0.032 0.000 0.899 387 L HN 0.468 nan 8.230 nan 0.000 0.433 388 L N -1.735 119.534 121.223 0.076 0.000 1.989 388 L HA -0.288 4.058 4.340 0.011 0.000 0.211 388 L C 2.522 179.471 176.870 0.133 0.000 1.071 388 L CA 1.871 56.753 54.840 0.070 0.000 0.749 388 L CB -0.466 41.620 42.059 0.045 0.000 0.890 388 L HN 0.409 nan 8.230 nan 0.000 0.431 389 Y N 0.651 121.008 120.300 0.094 0.000 2.145 389 Y HA -0.328 4.229 4.550 0.011 0.000 0.286 389 Y C 2.675 178.639 175.900 0.106 0.000 1.145 389 Y CA 1.975 60.151 58.100 0.127 0.000 1.148 389 Y CB -0.259 38.279 38.460 0.130 0.000 0.981 389 Y HN 0.279 nan 8.280 nan 0.000 0.507 390 Q N -0.557 119.300 119.800 0.096 0.000 2.084 390 Q HA -0.189 4.158 4.340 0.011 0.000 0.202 390 Q C 2.536 178.505 176.000 -0.052 0.000 0.978 390 Q CA 2.157 57.962 55.803 0.003 0.000 0.844 390 Q CB -0.332 28.451 28.738 0.075 0.000 0.898 390 Q HN 0.605 nan 8.270 nan 0.000 0.426 391 S N 0.302 115.990 115.700 -0.021 0.000 2.402 391 S HA -0.086 4.390 4.470 0.011 0.000 0.229 391 S C 1.922 176.490 174.600 -0.053 0.000 1.021 391 S CA 0.602 58.785 58.200 -0.027 0.000 0.974 391 S CB -0.333 62.861 63.200 -0.011 0.000 0.800 391 S HN 0.262 nan 8.310 nan 0.000 0.484 392 L N 0.875 122.050 121.223 -0.079 0.000 2.005 392 L HA -0.021 4.325 4.340 0.011 0.000 0.207 392 L C 2.781 179.585 176.870 -0.109 0.000 1.072 392 L CA 1.066 55.844 54.840 -0.104 0.000 0.744 392 L CB -0.675 41.313 42.059 -0.118 0.000 0.895 392 L HN 0.229 nan 8.230 nan 0.000 0.433 393 V N 0.362 120.165 119.914 -0.186 0.000 2.392 393 V HA -0.281 3.846 4.120 0.011 0.000 0.249 393 V C 2.162 178.217 176.094 -0.065 0.000 1.059 393 V CA 1.814 64.027 62.300 -0.144 0.000 1.051 393 V CB -0.685 30.952 31.823 -0.309 0.000 0.658 393 V HN 0.506 nan 8.190 nan 0.000 0.455 394 N N 0.371 119.034 118.700 -0.062 0.000 2.309 394 N HA -0.042 4.705 4.740 0.011 0.000 0.182 394 N C 1.607 177.105 175.510 -0.021 0.000 1.018 394 N CA 1.515 54.547 53.050 -0.031 0.000 0.876 394 N CB -0.213 38.260 38.487 -0.023 0.000 0.972 394 N HN 0.524 nan 8.380 nan 0.000 0.434 395 A N 0.078 122.882 122.820 -0.027 0.000 2.197 395 A HA 0.276 4.602 4.320 0.011 0.000 0.210 395 A C 0.961 178.535 177.584 -0.016 0.000 1.180 395 A CA -0.283 51.742 52.037 -0.020 0.000 0.846 395 A CB 0.160 19.146 19.000 -0.022 0.000 0.884 395 A HN 0.077 nan 8.150 nan 0.000 0.487 396 I N 1.543 122.103 120.570 -0.017 0.000 2.575 396 I HA 0.331 4.507 4.170 0.011 0.000 0.285 396 I C 1.177 177.300 176.117 0.009 0.000 1.085 396 I CA -0.155 61.140 61.300 -0.008 0.000 1.403 396 I CB 0.850 38.847 38.000 -0.005 0.000 1.409 396 I HN 0.480 nan 8.210 nan 0.000 0.557 397 E N 3.602 123.809 120.200 0.011 0.000 2.604 397 E HA -0.068 4.289 4.350 0.011 0.000 0.267 397 E C 1.301 177.914 176.600 0.022 0.000 0.970 397 E CA 0.417 56.826 56.400 0.015 0.000 0.956 397 E CB -0.405 29.305 29.700 0.016 0.000 0.939 397 E HN 0.835 nan 8.360 nan 0.000 0.465 398 T N 0.151 114.716 114.554 0.017 0.000 2.624 398 T HA -0.084 4.273 4.350 0.011 0.000 0.268 398 T C -0.611 174.103 174.700 0.023 0.000 1.041 398 T CA 1.173 63.283 62.100 0.018 0.000 1.159 398 T CB -0.979 67.897 68.868 0.013 0.000 0.863 398 T HN 0.662 nan 8.240 nan 0.000 0.434 399 P HA 0.659 nan 4.420 nan 0.000 0.300 399 P C -0.643 176.682 177.300 0.041 0.000 1.326 399 P CA -1.018 62.100 63.100 0.029 0.000 0.844 399 P CB 1.108 32.822 31.700 0.025 0.000 0.992 400 I N -0.766 119.832 120.570 0.046 0.000 2.740 400 I HA 0.675 4.851 4.170 0.011 0.000 0.303 400 I C 0.285 176.436 176.117 0.057 0.000 1.044 400 I CA -1.046 60.291 61.300 0.062 0.000 1.064 400 I CB 2.186 40.233 38.000 0.078 0.000 1.249 400 I HN 0.316 nan 8.210 nan 0.000 0.433 401 S N 2.879 118.623 115.700 0.073 0.000 2.608 401 S HA 0.264 4.741 4.470 0.011 0.000 0.261 401 S C 1.018 175.655 174.600 0.061 0.000 1.314 401 S CA -0.525 57.718 58.200 0.071 0.000 0.992 401 S CB 1.589 64.847 63.200 0.097 0.000 0.935 401 S HN 0.572 nan 8.310 nan 0.000 0.564 402 V N 1.941 121.888 119.914 0.054 0.000 2.343 402 V HA -0.174 3.952 4.120 0.011 0.000 0.247 402 V C 2.860 178.985 176.094 0.050 0.000 1.051 402 V CA 1.992 64.317 62.300 0.042 0.000 1.036 402 V CB -1.068 30.777 31.823 0.035 0.000 0.654 402 V HN 0.835 nan 8.190 nan 0.000 0.451 403 Q N 0.045 119.894 119.800 0.082 0.000 2.061 403 Q HA -0.294 4.052 4.340 0.011 0.000 0.204 403 Q C 2.166 178.206 176.000 0.067 0.000 0.984 403 Q CA 2.017 57.881 55.803 0.102 0.000 0.846 403 Q CB -0.430 28.428 28.738 0.200 0.000 0.902 403 Q HN 0.754 nan 8.270 nan 0.000 0.421 404 E N 0.686 120.933 120.200 0.077 0.000 2.150 404 E HA -0.092 4.264 4.350 0.011 0.000 0.193 404 E C 1.949 178.545 176.600 -0.008 0.000 0.985 404 E CA 0.776 57.213 56.400 0.062 0.000 0.814 404 E CB 0.011 29.784 29.700 0.122 0.000 0.752 404 E HN 0.355 nan 8.360 nan 0.000 0.466 405 A N 0.259 123.079 122.820 -0.000 0.000 1.933 405 A HA -0.130 4.197 4.320 0.011 0.000 0.218 405 A C 2.317 179.873 177.584 -0.046 0.000 1.175 405 A CA 1.320 53.340 52.037 -0.029 0.000 0.628 405 A CB -0.453 18.544 19.000 -0.004 0.000 0.814 405 A HN 0.216 nan 8.150 nan 0.000 0.444 406 V N -0.307 119.592 119.914 -0.024 0.000 2.548 406 V HA -0.157 3.969 4.120 0.011 0.000 0.249 406 V C 2.978 179.043 176.094 -0.047 0.000 1.055 406 V CA 1.563 63.847 62.300 -0.027 0.000 1.065 406 V CB -1.096 30.725 31.823 -0.004 0.000 0.681 406 V HN 0.599 nan 8.190 nan 0.000 0.462 407 A N 0.298 123.087 122.820 -0.052 0.000 1.902 407 A HA -0.236 4.091 4.320 0.011 0.000 0.217 407 A C 2.373 179.871 177.584 -0.145 0.000 1.181 407 A CA 1.915 53.914 52.037 -0.064 0.000 0.623 407 A CB -0.459 18.529 19.000 -0.019 0.000 0.818 407 A HN 0.481 nan 8.150 nan 0.000 0.443 408 R N -0.189 120.153 120.500 -0.264 0.000 2.081 408 R HA -0.074 4.273 4.340 0.011 0.000 0.235 408 R C 2.593 178.804 176.300 -0.149 0.000 1.131 408 R CA 1.583 57.497 56.100 -0.311 0.000 0.960 408 R CB -0.367 29.735 30.300 -0.331 0.000 0.856 408 R HN 0.525 nan 8.270 nan 0.000 0.436 409 S N 0.660 116.297 115.700 -0.106 0.000 2.353 409 S HA -0.233 4.243 4.470 0.011 0.000 0.222 409 S C 2.114 176.659 174.600 -0.091 0.000 1.035 409 S CA 1.402 59.555 58.200 -0.079 0.000 1.025 409 S CB -0.451 62.717 63.200 -0.054 0.000 0.902 409 S HN 0.519 nan 8.310 nan 0.000 0.440 410 A N 1.206 123.978 122.820 -0.081 0.000 1.892 410 A HA -0.122 4.204 4.320 0.011 0.000 0.218 410 A C 2.390 179.915 177.584 -0.098 0.000 1.188 410 A CA 1.987 53.981 52.037 -0.072 0.000 0.631 410 A CB -1.103 17.867 19.000 -0.051 0.000 0.822 410 A HN 0.355 nan 8.150 nan 0.000 0.447 411 V N -0.164 119.675 119.914 -0.124 0.000 2.295 411 V HA -0.261 3.866 4.120 0.011 0.000 0.246 411 V C 2.430 178.354 176.094 -0.284 0.000 1.049 411 V CA 2.280 64.475 62.300 -0.177 0.000 1.024 411 V CB -0.873 30.861 31.823 -0.148 0.000 0.648 411 V HN 0.635 nan 8.190 nan 0.000 0.447 412 E N -0.004 120.006 120.200 -0.316 0.000 2.077 412 E HA -0.185 4.171 4.350 0.011 0.000 0.193 412 E C 2.300 178.796 176.600 -0.174 0.000 0.989 412 E CA 1.862 58.082 56.400 -0.300 0.000 0.800 412 E CB -0.252 29.330 29.700 -0.197 0.000 0.746 412 E HN 0.613 nan 8.360 nan 0.000 0.452 413 T N 0.866 115.344 114.554 -0.126 0.000 2.821 413 T HA -0.110 4.246 4.350 0.011 0.000 0.267 413 T C 2.003 176.650 174.700 -0.087 0.000 1.046 413 T CA 1.048 63.095 62.100 -0.088 0.000 1.139 413 T CB -0.190 68.638 68.868 -0.067 0.000 0.871 413 T HN 0.222 nan 8.240 nan 0.000 0.454 414 A N 1.649 124.408 122.820 -0.101 0.000 1.908 414 A HA -0.158 4.169 4.320 0.011 0.000 0.218 414 A C 2.225 179.750 177.584 -0.099 0.000 1.181 414 A CA 2.056 54.038 52.037 -0.093 0.000 0.627 414 A CB -0.651 18.290 19.000 -0.097 0.000 0.818 414 A HN 0.506 nan 8.150 nan 0.000 0.445 415 E N -0.249 119.876 120.200 -0.126 0.000 2.106 415 E HA -0.131 4.226 4.350 0.011 0.000 0.192 415 E C 2.183 178.735 176.600 -0.079 0.000 0.984 415 E CA 1.470 57.803 56.400 -0.112 0.000 0.806 415 E CB -0.330 29.282 29.700 -0.146 0.000 0.750 415 E HN 0.469 nan 8.360 nan 0.000 0.458 416 S N -0.336 115.316 115.700 -0.079 0.000 2.355 416 S HA -0.105 4.372 4.470 0.011 0.000 0.222 416 S C 1.784 176.358 174.600 -0.044 0.000 1.031 416 S CA 1.295 59.462 58.200 -0.055 0.000 0.993 416 S CB -0.414 62.754 63.200 -0.053 0.000 0.859 416 S HN 0.517 nan 8.310 nan 0.000 0.453 417 I N -1.561 118.981 120.570 -0.047 0.000 3.875 417 I HA 0.317 4.494 4.170 0.011 0.000 0.329 417 I C -0.234 175.860 176.117 -0.038 0.000 1.295 417 I CA -0.137 61.140 61.300 -0.038 0.000 1.129 417 I CB -0.138 37.841 38.000 -0.035 0.000 1.008 417 I HN 0.022 nan 8.210 nan 0.000 0.413 418 Q N 1.555 121.327 119.800 -0.046 0.000 2.431 418 Q HA -0.189 4.157 4.340 0.011 0.000 0.344 418 Q C 0.451 176.423 176.000 -0.047 0.000 1.384 418 Q CA 0.937 56.711 55.803 -0.048 0.000 0.984 418 Q CB -1.365 27.351 28.738 -0.036 0.000 1.204 418 Q HN 0.802 nan 8.270 nan 0.000 0.392 419 A N 0.017 122.805 122.820 -0.054 0.000 2.425 419 A HA 0.328 4.654 4.320 0.011 0.000 0.242 419 A C 1.290 178.843 177.584 -0.051 0.000 1.077 419 A CA 0.453 52.462 52.037 -0.048 0.000 0.781 419 A CB 0.519 19.489 19.000 -0.049 0.000 1.020 419 A HN 0.401 nan 8.150 nan 0.000 0.494 420 S N -0.426 115.250 115.700 -0.040 0.000 2.446 420 S HA 0.165 4.642 4.470 0.011 0.000 0.225 420 S C 0.058 174.635 174.600 -0.039 0.000 1.016 420 S CA 0.694 58.871 58.200 -0.038 0.000 0.943 420 S CB -0.270 62.915 63.200 -0.025 0.000 0.786 420 S HN 0.536 nan 8.310 nan 0.000 0.508 421 L N 0.546 121.748 121.223 -0.035 0.000 2.513 421 L HA 0.515 4.861 4.340 0.011 0.000 0.261 421 L C -1.772 175.080 176.870 -0.029 0.000 0.945 421 L CA -0.285 54.538 54.840 -0.028 0.000 0.848 421 L CB 1.765 43.815 42.059 -0.015 0.000 1.334 421 L HN 0.007 nan 8.230 nan 0.000 0.407 422 I N 5.345 125.899 120.570 -0.026 0.000 2.330 422 I HA 0.384 4.561 4.170 0.011 0.000 0.286 422 I C -0.279 175.831 176.117 -0.011 0.000 1.025 422 I CA -0.298 60.989 61.300 -0.023 0.000 1.197 422 I CB 1.018 39.002 38.000 -0.027 0.000 1.358 422 I HN 0.418 nan 8.210 nan 0.000 0.467 423 I N 6.004 126.568 120.570 -0.010 0.000 2.396 423 I HA 0.309 4.486 4.170 0.011 0.000 0.289 423 I C 0.528 176.640 176.117 -0.009 0.000 1.056 423 I CA -0.017 61.281 61.300 -0.003 0.000 1.365 423 I CB 1.076 39.075 38.000 -0.002 0.000 1.407 423 I HN 0.598 nan 8.210 nan 0.000 0.509 424 A N 8.084 130.902 122.820 -0.003 0.000 2.277 424 A HA 0.632 4.958 4.320 0.011 0.000 0.318 424 A C -0.719 176.855 177.584 -0.017 0.000 1.339 424 A CA -0.544 51.485 52.037 -0.013 0.000 0.875 424 A CB 0.272 19.268 19.000 -0.007 0.000 1.158 424 A HN 0.586 nan 8.150 nan 0.000 0.514 425 L N 2.378 123.550 121.223 -0.084 0.000 2.325 425 L HA 0.522 4.869 4.340 0.011 0.000 0.284 425 L C 0.720 177.494 176.870 -0.160 0.000 1.089 425 L CA 0.689 55.419 54.840 -0.183 0.000 0.836 425 L CB 1.101 42.847 42.059 -0.522 0.000 1.184 425 L HN 0.665 nan 8.230 nan 0.000 0.444 426 T N 0.946 115.543 114.554 0.072 0.000 2.956 426 T HA 0.336 4.692 4.350 0.011 0.000 0.312 426 T C 0.404 175.223 174.700 0.198 0.000 1.151 426 T CA -0.377 61.784 62.100 0.102 0.000 1.024 426 T CB 1.654 70.567 68.868 0.075 0.000 1.140 426 T HN 0.655 nan 8.240 nan 0.000 0.473 427 E N 1.124 121.428 120.200 0.174 0.000 2.162 427 E HA 0.080 4.436 4.350 0.011 0.000 0.193 427 E C 2.054 178.694 176.600 0.066 0.000 0.953 427 E CA 1.619 58.083 56.400 0.107 0.000 0.849 427 E CB 0.208 29.978 29.700 0.117 0.000 0.810 427 E HN 0.758 nan 8.360 nan 0.000 0.470 428 T N -3.745 110.870 114.554 0.101 0.000 3.051 428 T HA 0.276 4.632 4.350 0.011 0.000 0.255 428 T C 1.552 176.327 174.700 0.126 0.000 1.085 428 T CA 0.716 62.881 62.100 0.109 0.000 1.109 428 T CB 0.523 69.463 68.868 0.120 0.000 0.921 428 T HN 0.280 nan 8.240 nan 0.000 0.488 429 G N 0.047 108.923 108.800 0.128 0.000 2.195 429 G HA2 -0.326 3.640 3.960 0.011 0.000 0.224 429 G HA3 -0.326 3.640 3.960 0.011 0.000 0.224 429 G C 0.407 175.376 174.900 0.116 0.000 0.990 429 G CA 0.344 45.510 45.100 0.109 0.000 0.639 429 G HN 0.530 nan 8.290 nan 0.000 0.514 430 Y N 1.818 122.138 120.300 0.034 0.000 2.097 430 Y HA -0.125 4.432 4.550 0.011 0.000 0.282 430 Y C 3.027 178.937 175.900 0.018 0.000 1.152 430 Y CA 3.073 61.191 58.100 0.030 0.000 1.136 430 Y CB -0.196 38.289 38.460 0.042 0.000 0.975 430 Y HN 0.252 nan 8.280 nan 0.000 0.498 431 T N 0.639 115.199 114.554 0.009 0.000 2.759 431 T HA -0.247 4.109 4.350 0.011 0.000 0.269 431 T C 2.014 176.648 174.700 -0.109 0.000 1.042 431 T CA 1.365 63.418 62.100 -0.078 0.000 1.140 431 T CB -0.746 68.133 68.868 0.019 0.000 0.864 431 T HN 0.528 nan 8.240 nan 0.000 0.455 432 A N 1.572 124.350 122.820 -0.070 0.000 1.930 432 A HA -0.078 4.248 4.320 0.011 0.000 0.217 432 A C 2.386 179.874 177.584 -0.160 0.000 1.175 432 A CA 1.322 53.314 52.037 -0.076 0.000 0.627 432 A CB -0.453 18.528 19.000 -0.033 0.000 0.815 432 A HN 0.402 nan 8.150 nan 0.000 0.443 433 R N -0.599 119.760 120.500 -0.235 0.000 2.092 433 R HA 0.043 4.390 4.340 0.011 0.000 0.231 433 R C 1.975 178.126 176.300 -0.249 0.000 1.119 433 R CA 1.169 57.057 56.100 -0.354 0.000 0.970 433 R CB -0.402 29.732 30.300 -0.278 0.000 0.864 433 R HN 0.500 nan 8.270 nan 0.000 0.440 434 L N 0.303 121.371 121.223 -0.258 0.000 2.056 434 L HA -0.185 4.162 4.340 0.011 0.000 0.207 434 L C 2.183 179.093 176.870 0.066 0.000 1.078 434 L CA 0.891 55.653 54.840 -0.129 0.000 0.749 434 L CB -0.369 41.565 42.059 -0.208 0.000 0.901 434 L HN 0.177 nan 8.230 nan 0.000 0.433 435 I N 0.315 120.894 120.570 0.014 0.000 2.179 435 I HA -0.256 3.921 4.170 0.011 0.000 0.242 435 I C 2.891 179.064 176.117 0.094 0.000 1.088 435 I CA 1.644 62.988 61.300 0.074 0.000 1.357 435 I CB -1.536 36.472 38.000 0.014 0.000 1.051 435 I HN 0.180 nan 8.210 nan 0.000 0.409 436 A N 0.867 123.690 122.820 0.005 0.000 1.940 436 A HA -0.280 4.046 4.320 0.011 0.000 0.219 436 A C 2.440 180.046 177.584 0.037 0.000 1.176 436 A CA 2.115 54.160 52.037 0.013 0.000 0.631 436 A CB -0.725 18.233 19.000 -0.071 0.000 0.814 436 A HN 0.434 nan 8.150 nan 0.000 0.446 437 K N -1.651 118.736 120.400 -0.022 0.000 2.160 437 K HA -0.188 4.139 4.320 0.011 0.000 0.206 437 K C 0.868 177.319 176.600 -0.249 0.000 1.047 437 K CA 1.765 57.961 56.287 -0.152 0.000 0.930 437 K CB -0.271 32.066 32.500 -0.272 0.000 0.720 437 K HN 0.617 nan 8.250 nan 0.000 0.450 438 Y N 1.203 121.558 120.300 0.091 0.000 2.493 438 Y HA 0.166 4.722 4.550 0.010 0.000 0.275 438 Y C -0.331 175.703 175.900 0.223 0.000 1.183 438 Y CA -0.414 57.797 58.100 0.185 0.000 1.258 438 Y CB 0.556 39.183 38.460 0.279 0.000 1.108 438 Y HN -0.126 nan 8.280 nan 0.000 0.521 439 K N 0.568 121.106 120.400 0.229 0.000 4.075 439 K HA -0.182 4.145 4.320 0.011 0.000 0.278 439 K C -2.865 173.881 176.600 0.244 0.000 0.862 439 K CA 0.217 56.637 56.287 0.221 0.000 0.762 439 K CB -1.400 31.232 32.500 0.220 0.000 1.660 439 K HN 0.327 nan 8.250 nan 0.000 0.437 440 P HA 0.034 nan 4.420 nan 0.000 0.274 440 P C 0.960 178.108 177.300 -0.254 0.000 1.237 440 P CA -0.158 62.925 63.100 -0.028 0.000 0.793 440 P CB 0.863 32.532 31.700 -0.052 0.000 0.977 441 S N 0.404 115.807 115.700 -0.494 0.000 2.428 441 S HA -0.057 4.420 4.470 0.011 0.000 0.230 441 S C 1.166 175.440 174.600 -0.542 0.000 1.014 441 S CA 0.264 57.838 58.200 -1.043 0.000 0.957 441 S CB -1.310 61.431 63.200 -0.764 0.000 0.784 441 S HN 0.706 nan 8.310 nan 0.000 0.499 442 C N 2.175 121.302 119.300 -0.288 0.000 2.443 442 C HA 0.701 5.168 4.460 0.011 0.000 0.369 442 C C 0.753 175.677 174.990 -0.110 0.000 1.241 442 C CA -0.939 57.980 59.018 -0.165 0.000 2.413 442 C CB -0.084 27.587 27.740 -0.114 0.000 2.451 442 C HN 0.356 nan 8.230 nan 0.000 0.595 443 T N 2.485 117.001 114.554 -0.064 0.000 2.940 443 T HA 0.278 4.635 4.350 0.011 0.000 0.309 443 T C 0.031 174.725 174.700 -0.011 0.000 1.056 443 T CA 0.456 62.544 62.100 -0.021 0.000 1.137 443 T CB -0.038 68.830 68.868 0.001 0.000 0.976 443 T HN 0.570 nan 8.240 nan 0.000 0.547 444 I N 2.898 123.475 120.570 0.012 0.000 2.315 444 I HA 0.295 4.471 4.170 0.011 0.000 0.291 444 I C 0.089 176.225 176.117 0.031 0.000 1.006 444 I CA -0.356 60.953 61.300 0.016 0.000 1.265 444 I CB 0.967 38.981 38.000 0.022 0.000 1.387 444 I HN 0.357 nan 8.210 nan 0.000 0.475 445 L N 6.951 128.188 121.223 0.022 0.000 2.272 445 L HA 0.561 4.908 4.340 0.011 0.000 0.284 445 L C 0.237 177.127 176.870 0.033 0.000 1.045 445 L CA -0.459 54.399 54.840 0.030 0.000 0.842 445 L CB 0.669 42.742 42.059 0.023 0.000 1.224 445 L HN 0.733 nan 8.230 nan 0.000 0.430 446 A N 6.573 129.420 122.820 0.044 0.000 2.328 446 A HA 0.633 4.959 4.320 0.011 0.000 0.284 446 A C -0.640 176.979 177.584 0.059 0.000 1.160 446 A CA -0.338 51.727 52.037 0.048 0.000 0.818 446 A CB 0.359 19.390 19.000 0.053 0.000 1.087 446 A HN 0.732 nan 8.150 nan 0.000 0.504 447 L N 2.213 123.484 121.223 0.080 0.000 2.356 447 L HA 0.710 5.057 4.340 0.011 0.000 0.277 447 L C 0.169 177.141 176.870 0.169 0.000 0.996 447 L CA -0.294 54.617 54.840 0.119 0.000 0.822 447 L CB 1.952 44.104 42.059 0.155 0.000 1.256 447 L HN 0.665 nan 8.230 nan 0.000 0.413 448 S N 0.605 116.350 115.700 0.075 0.000 2.550 448 S HA 0.704 5.180 4.470 0.011 0.000 0.270 448 S C 0.234 174.735 174.600 -0.166 0.000 1.145 448 S CA 0.208 58.394 58.200 -0.023 0.000 0.852 448 S CB 2.026 65.224 63.200 -0.004 0.000 1.119 448 S HN 0.669 nan 8.310 nan 0.000 0.465 449 A N 1.622 124.248 122.820 -0.324 0.000 2.147 449 A HA 0.399 4.725 4.320 0.011 0.000 0.211 449 A C 0.969 178.441 177.584 -0.186 0.000 1.160 449 A CA 0.357 52.219 52.037 -0.292 0.000 0.781 449 A CB -0.214 18.534 19.000 -0.420 0.000 0.842 449 A HN 0.716 nan 8.150 nan 0.000 0.475 450 S N 0.225 115.827 115.700 -0.162 0.000 2.448 450 S HA 0.203 4.679 4.470 0.011 0.000 0.279 450 S C 0.731 175.262 174.600 -0.114 0.000 1.195 450 S CA -0.200 57.914 58.200 -0.144 0.000 1.051 450 S CB 0.674 63.782 63.200 -0.152 0.000 0.948 450 S HN 0.417 nan 8.310 nan 0.000 0.493 451 D N 3.841 124.175 120.400 -0.110 0.000 2.149 451 D HA -0.155 4.491 4.640 0.011 0.000 0.198 451 D C 2.102 178.354 176.300 -0.080 0.000 0.990 451 D CA 2.102 56.054 54.000 -0.080 0.000 0.839 451 D CB -0.003 40.755 40.800 -0.069 0.000 0.948 451 D HN 0.636 nan 8.370 nan 0.000 0.460 452 S N -1.388 114.239 115.700 -0.122 0.000 2.356 452 S HA -0.196 4.280 4.470 0.011 0.000 0.223 452 S C 2.116 176.671 174.600 -0.075 0.000 1.032 452 S CA 1.731 59.860 58.200 -0.119 0.000 1.005 452 S CB -1.108 61.977 63.200 -0.191 0.000 0.867 452 S HN 0.220 nan 8.310 nan 0.000 0.449 453 T N 2.490 117.006 114.554 -0.063 0.000 2.635 453 T HA -0.079 4.278 4.350 0.011 0.000 0.267 453 T C 1.924 176.637 174.700 0.022 0.000 1.040 453 T CA 1.610 63.709 62.100 -0.002 0.000 1.156 453 T CB -0.838 68.030 68.868 0.000 0.000 0.863 453 T HN 0.269 nan 8.240 nan 0.000 0.430 454 V N 1.628 121.543 119.914 0.002 0.000 2.392 454 V HA -0.177 3.949 4.120 0.011 0.000 0.249 454 V C 2.540 178.653 176.094 0.032 0.000 1.059 454 V CA 1.524 63.835 62.300 0.018 0.000 1.051 454 V CB -0.431 31.391 31.823 -0.002 0.000 0.658 454 V HN 0.429 nan 8.190 nan 0.000 0.455 455 K N -1.072 119.335 120.400 0.011 0.000 2.167 455 K HA -0.031 4.295 4.320 0.011 0.000 0.203 455 K C 2.157 178.794 176.600 0.062 0.000 1.052 455 K CA 1.337 57.636 56.287 0.021 0.000 0.956 455 K CB -0.779 31.706 32.500 -0.025 0.000 0.735 455 K HN 0.465 nan 8.250 nan 0.000 0.451 456 C N 1.082 120.397 119.300 0.025 0.000 2.457 456 C HA 0.055 4.522 4.460 0.011 0.000 0.278 456 C C 2.463 177.674 174.990 0.368 0.000 1.309 456 C CA 0.176 59.246 59.018 0.087 0.000 1.735 456 C CB -0.793 26.955 27.740 0.014 0.000 1.992 456 C HN 0.343 nan 8.230 nan 0.000 0.493 457 L N 1.763 123.144 121.223 0.263 0.000 2.633 457 L HA -0.063 4.284 4.340 0.011 0.000 0.235 457 L C 1.855 178.917 176.870 0.321 0.000 1.163 457 L CA 0.444 55.471 54.840 0.311 0.000 0.859 457 L CB -0.720 41.454 42.059 0.192 0.000 0.973 457 L HN 0.478 nan 8.230 nan 0.000 0.451 458 N N -0.014 118.860 118.700 0.290 0.000 2.381 458 N HA -0.113 4.633 4.740 0.011 0.000 0.182 458 N C 1.901 177.548 175.510 0.229 0.000 1.025 458 N CA 1.499 54.651 53.050 0.169 0.000 0.888 458 N CB 0.101 38.665 38.487 0.128 0.000 0.965 458 N HN 0.376 nan 8.380 nan 0.000 0.438 459 V N -1.208 118.803 119.914 0.162 0.000 2.667 459 V HA -0.045 4.082 4.120 0.011 0.000 0.252 459 V C 0.869 176.935 176.094 -0.046 0.000 1.065 459 V CA 0.910 63.170 62.300 -0.067 0.000 1.083 459 V CB -0.706 30.934 31.823 -0.305 0.000 0.692 459 V HN 0.186 nan 8.190 nan 0.000 0.468 460 H N 2.720 121.882 119.070 0.154 0.000 2.610 460 H HA 0.394 4.956 4.556 0.009 0.000 0.336 460 H C 0.711 176.055 175.328 0.026 0.000 1.087 460 H CA -0.336 55.765 56.048 0.089 0.000 1.405 460 H CB 0.963 30.779 29.762 0.091 0.000 1.460 460 H HN 0.534 nan 8.280 nan 0.000 0.538 461 R N 0.596 121.084 120.500 -0.020 0.000 2.738 461 R HA 0.266 4.613 4.340 0.011 0.000 0.268 461 R C 0.784 177.006 176.300 -0.129 0.000 1.062 461 R CA 0.239 56.172 56.100 -0.279 0.000 1.158 461 R CB 0.225 30.430 30.300 -0.159 0.000 1.046 461 R HN 0.780 nan 8.270 nan 0.000 0.493 462 G N 0.391 109.078 108.800 -0.189 0.000 2.166 462 G HA2 -0.257 3.709 3.960 0.011 0.000 0.260 462 G HA3 -0.257 3.709 3.960 0.011 0.000 0.260 462 G C -0.236 174.709 174.900 0.074 0.000 0.986 462 G CA 0.322 45.414 45.100 -0.013 0.000 0.683 462 G HN 0.471 nan 8.290 nan 0.000 0.527 463 V N 1.565 121.584 119.914 0.175 0.000 2.384 463 V HA 0.714 4.841 4.120 0.011 0.000 0.287 463 V C 0.464 176.703 176.094 0.242 0.000 1.020 463 V CA 0.092 62.514 62.300 0.205 0.000 0.850 463 V CB 1.670 33.620 31.823 0.211 0.000 0.987 463 V HN 0.631 nan 8.190 nan 0.000 0.436 464 T N 1.320 115.956 114.554 0.137 0.000 2.829 464 T HA 0.637 4.994 4.350 0.011 0.000 0.280 464 T C -0.463 174.275 174.700 0.064 0.000 0.999 464 T CA -0.604 61.550 62.100 0.090 0.000 0.983 464 T CB 1.289 70.201 68.868 0.074 0.000 0.968 464 T HN 0.584 nan 8.240 nan 0.000 0.446 465 C N 2.924 122.252 119.300 0.046 0.000 2.435 465 C HA 0.764 5.231 4.460 0.011 0.000 0.333 465 C C -0.040 174.968 174.990 0.030 0.000 1.202 465 C CA -0.930 58.113 59.018 0.042 0.000 1.830 465 C CB 0.066 27.832 27.740 0.043 0.000 2.326 465 C HN 0.890 nan 8.230 nan 0.000 0.507 466 I N 2.101 122.690 120.570 0.031 0.000 2.478 466 I HA 0.317 4.494 4.170 0.011 0.000 0.287 466 I C -0.081 176.046 176.117 0.017 0.000 1.042 466 I CA -0.409 60.906 61.300 0.024 0.000 1.067 466 I CB 1.343 39.360 38.000 0.029 0.000 1.233 466 I HN 0.594 nan 8.210 nan 0.000 0.431 467 K N 5.230 125.631 120.400 0.002 0.000 2.350 467 K HA 0.532 4.859 4.320 0.011 0.000 0.279 467 K C -1.161 175.428 176.600 -0.019 0.000 1.027 467 K CA -0.149 56.127 56.287 -0.018 0.000 0.969 467 K CB 1.030 33.515 32.500 -0.026 0.000 0.954 467 K HN 0.382 nan 8.250 nan 0.000 0.474 468 V N 2.378 122.265 119.914 -0.045 0.000 2.876 468 V HA 0.369 4.496 4.120 0.011 0.000 0.312 468 V C 0.313 176.347 176.094 -0.099 0.000 1.085 468 V CA -1.022 61.255 62.300 -0.039 0.000 0.945 468 V CB 1.972 33.807 31.823 0.020 0.000 1.017 468 V HN 0.987 nan 8.190 nan 0.000 0.428 469 G N 1.488 110.250 108.800 -0.064 0.000 2.491 469 G HA2 0.480 4.446 3.960 0.011 0.000 0.242 469 G HA3 0.480 4.446 3.960 0.011 0.000 0.242 469 G C 0.528 175.349 174.900 -0.131 0.000 1.266 469 G CA 0.426 45.478 45.100 -0.080 0.000 0.844 469 G HN 1.316 nan 8.290 nan 0.000 0.571 470 S N 0.579 116.184 115.700 -0.159 0.000 2.715 470 S HA 0.126 4.602 4.470 0.011 0.000 0.318 470 S C 0.352 174.902 174.600 -0.083 0.000 1.242 470 S CA 0.082 58.157 58.200 -0.207 0.000 1.044 470 S CB -0.324 62.810 63.200 -0.110 0.000 0.760 470 S HN 0.420 nan 8.310 nan 0.000 0.501 471 F N 2.163 122.121 119.950 0.013 0.000 2.539 471 F HA 0.019 4.551 4.527 0.009 0.000 0.393 471 F C 1.760 177.580 175.800 0.034 0.000 1.032 471 F CA 0.331 58.347 58.000 0.028 0.000 1.120 471 F CB -0.137 38.891 39.000 0.046 0.000 1.014 471 F HN 0.725 nan 8.300 nan 0.000 0.546 472 Q N 1.763 121.698 119.800 0.226 0.000 2.331 472 Q HA 0.239 4.586 4.340 0.011 0.000 0.203 472 Q C 1.127 177.195 176.000 0.113 0.000 0.944 472 Q CA 0.652 56.533 55.803 0.130 0.000 0.892 472 Q CB 0.335 29.127 28.738 0.091 0.000 0.983 472 Q HN 0.928 nan 8.270 nan 0.000 0.482 473 G N -1.117 107.758 108.800 0.126 0.000 2.322 473 G HA2 0.054 4.021 3.960 0.011 0.000 0.295 473 G HA3 0.054 4.021 3.960 0.011 0.000 0.295 473 G C 0.192 175.111 174.900 0.032 0.000 1.369 473 G CA -0.041 45.099 45.100 0.067 0.000 0.821 473 G HN -0.001 nan 8.290 nan 0.000 0.536 474 T N -2.193 112.358 114.554 -0.006 0.000 2.732 474 T HA 0.011 4.368 4.350 0.011 0.000 0.261 474 T C 1.475 176.168 174.700 -0.012 0.000 1.040 474 T CA 2.148 64.236 62.100 -0.021 0.000 1.145 474 T CB -0.292 68.536 68.868 -0.067 0.000 0.866 474 T HN 0.345 nan 8.240 nan 0.000 0.427 475 D N 1.558 121.953 120.400 -0.008 0.000 2.104 475 D HA -0.096 4.550 4.640 0.011 0.000 0.194 475 D C 2.610 178.917 176.300 0.012 0.000 0.994 475 D CA 1.857 55.856 54.000 -0.001 0.000 0.830 475 D CB -0.462 40.337 40.800 -0.002 0.000 0.959 475 D HN 0.547 nan 8.370 nan 0.000 0.452 476 I N 1.477 122.061 120.570 0.024 0.000 2.142 476 I HA -0.156 4.020 4.170 0.011 0.000 0.240 476 I C 2.930 179.078 176.117 0.052 0.000 1.078 476 I CA 2.272 63.595 61.300 0.039 0.000 1.343 476 I CB -1.656 36.375 38.000 0.052 0.000 1.046 476 I HN 0.098 nan 8.210 nan 0.000 0.405 477 V N -0.156 119.798 119.914 0.067 0.000 2.358 477 V HA -0.158 3.968 4.120 0.011 0.000 0.246 477 V C 2.595 178.720 176.094 0.052 0.000 1.047 477 V CA 2.635 64.992 62.300 0.094 0.000 1.035 477 V CB -0.666 31.235 31.823 0.130 0.000 0.658 477 V HN 0.647 nan 8.190 nan 0.000 0.452 478 I N 0.548 121.129 120.570 0.017 0.000 2.142 478 I HA -0.265 3.911 4.170 0.011 0.000 0.240 478 I C 3.188 179.315 176.117 0.016 0.000 1.078 478 I CA 2.041 63.346 61.300 0.008 0.000 1.343 478 I CB -0.574 37.423 38.000 -0.004 0.000 1.046 478 I HN 0.488 nan 8.210 nan 0.000 0.405 479 R N 0.671 121.181 120.500 0.017 0.000 2.091 479 R HA -0.209 4.137 4.340 0.011 0.000 0.238 479 R C 1.899 178.212 176.300 0.021 0.000 1.136 479 R CA 2.061 58.170 56.100 0.016 0.000 0.959 479 R CB -2.001 28.308 30.300 0.015 0.000 0.856 479 R HN 0.486 nan 8.270 nan 0.000 0.437 480 N N 0.229 118.947 118.700 0.030 0.000 2.244 480 N HA -0.061 4.685 4.740 0.011 0.000 0.183 480 N C 2.024 177.554 175.510 0.033 0.000 1.016 480 N CA 1.460 54.530 53.050 0.033 0.000 0.866 480 N CB -0.144 38.370 38.487 0.044 0.000 0.980 480 N HN 0.519 nan 8.380 nan 0.000 0.430 481 A N 1.253 124.096 122.820 0.037 0.000 1.898 481 A HA -0.052 4.275 4.320 0.011 0.000 0.216 481 A C 2.278 179.876 177.584 0.023 0.000 1.181 481 A CA 0.794 52.852 52.037 0.035 0.000 0.620 481 A CB -0.583 18.441 19.000 0.040 0.000 0.819 481 A HN 0.305 nan 8.150 nan 0.000 0.442 482 I N 0.007 120.587 120.570 0.018 0.000 2.286 482 I HA -0.228 3.949 4.170 0.011 0.000 0.248 482 I C 3.003 179.127 176.117 0.011 0.000 1.115 482 I CA 1.498 62.805 61.300 0.011 0.000 1.392 482 I CB -0.635 37.369 38.000 0.007 0.000 1.065 482 I HN 0.532 nan 8.210 nan 0.000 0.418 483 E N 1.275 121.483 120.200 0.014 0.000 2.051 483 E HA -0.213 4.143 4.350 0.011 0.000 0.192 483 E C 2.361 178.969 176.600 0.013 0.000 0.991 483 E CA 2.171 58.579 56.400 0.013 0.000 0.799 483 E CB -1.451 28.258 29.700 0.014 0.000 0.748 483 E HN 0.531 nan 8.360 nan 0.000 0.449 484 I N 0.814 121.394 120.570 0.017 0.000 2.394 484 I HA 0.386 4.563 4.170 0.011 0.000 0.251 484 I C 2.931 179.057 176.117 0.015 0.000 1.136 484 I CA 2.270 63.580 61.300 0.017 0.000 1.425 484 I CB -1.409 36.603 38.000 0.021 0.000 1.079 484 I HN 0.607 nan 8.210 nan 0.000 0.425 485 A N 0.518 123.347 122.820 0.015 0.000 1.929 485 A HA 0.037 4.364 4.320 0.011 0.000 0.216 485 A C 2.614 180.203 177.584 0.009 0.000 1.176 485 A CA 2.325 54.370 52.037 0.012 0.000 0.628 485 A CB -0.883 18.124 19.000 0.011 0.000 0.816 485 A HN 0.859 nan 8.150 nan 0.000 0.444 486 K N -1.386 119.019 120.400 0.008 0.000 2.057 486 K HA -0.029 4.297 4.320 0.011 0.000 0.206 486 K C 2.347 178.951 176.600 0.007 0.000 1.050 486 K CA 2.078 58.369 56.287 0.006 0.000 0.935 486 K CB -1.652 30.851 32.500 0.005 0.000 0.715 486 K HN 0.813 nan 8.250 nan 0.000 0.439 487 Q N -0.316 119.488 119.800 0.008 0.000 2.291 487 Q HA 0.022 4.369 4.340 0.011 0.000 0.205 487 Q C 2.260 178.264 176.000 0.008 0.000 0.970 487 Q CA 1.925 57.732 55.803 0.008 0.000 0.876 487 Q CB -0.950 27.793 28.738 0.009 0.000 0.935 487 Q HN 0.849 nan 8.270 nan 0.000 0.455 488 R N -0.707 119.798 120.500 0.009 0.000 2.393 488 R HA 0.449 4.796 4.340 0.011 0.000 0.244 488 R C 1.302 177.608 176.300 0.009 0.000 0.920 488 R CA 1.437 57.543 56.100 0.010 0.000 1.076 488 R CB -1.758 28.550 30.300 0.012 0.000 1.119 488 R HN 1.712 nan 8.270 nan 0.000 0.524 489 N N -0.088 118.616 118.700 0.007 0.000 2.721 489 N HA -0.267 4.480 4.740 0.011 0.000 0.249 489 N C 1.118 176.631 175.510 0.005 0.000 1.072 489 N CA 1.691 54.744 53.050 0.006 0.000 0.710 489 N CB -2.416 36.075 38.487 0.005 0.000 0.993 489 N HN 0.672 nan 8.380 nan 0.000 0.547 490 M N -1.389 118.215 119.600 0.006 0.000 2.394 490 M HA 0.302 4.789 4.480 0.011 0.000 0.266 490 M C 1.421 177.721 176.300 -0.000 0.000 1.098 490 M CA 1.552 56.855 55.300 0.005 0.000 1.149 490 M CB 0.365 32.971 32.600 0.009 0.000 1.369 490 M HN 0.852 nan 8.290 nan 0.000 0.450 491 A N 0.619 123.439 122.820 -0.000 0.000 2.392 491 A HA 0.897 5.224 4.320 0.011 0.000 0.283 491 A C -0.453 177.130 177.584 -0.003 0.000 1.197 491 A CA -0.326 51.708 52.037 -0.004 0.000 0.895 491 A CB 0.824 19.822 19.000 -0.004 0.000 1.400 491 A HN 0.174 nan 8.150 nan 0.000 0.461 492 K N -1.394 119.004 120.400 -0.005 0.000 2.509 492 K HA 0.828 5.155 4.320 0.011 0.000 0.266 492 K C -0.423 176.174 176.600 -0.004 0.000 0.987 492 K CA -0.266 56.019 56.287 -0.004 0.000 0.868 492 K CB 0.627 33.125 32.500 -0.004 0.000 1.421 492 K HN 2.307 nan 8.250 nan 0.000 0.444 493 V N 0.622 120.534 119.914 -0.003 0.000 2.493 493 V HA 0.458 4.584 4.120 0.011 0.000 0.292 493 V C 1.578 177.669 176.094 -0.005 0.000 1.016 493 V CA 1.866 64.164 62.300 -0.003 0.000 1.097 493 V CB -0.387 31.435 31.823 -0.002 0.000 0.947 493 V HN 2.338 nan 8.190 nan 0.000 0.479 494 G N 3.159 111.956 108.800 -0.006 0.000 2.232 494 G HA2 -0.179 3.788 3.960 0.011 0.000 0.226 494 G HA3 -0.179 3.788 3.960 0.011 0.000 0.226 494 G C 0.126 175.020 174.900 -0.009 0.000 0.996 494 G CA 0.168 45.264 45.100 -0.007 0.000 0.626 494 G HN 0.855 nan 8.290 nan 0.000 0.509 495 D N 1.623 122.017 120.400 -0.010 0.000 2.399 495 D HA 0.504 5.151 4.640 0.011 0.000 0.241 495 D C 0.814 177.106 176.300 -0.014 0.000 1.133 495 D CA 0.729 54.721 54.000 -0.013 0.000 0.890 495 D CB 1.196 41.988 40.800 -0.013 0.000 1.201 495 D HN 0.368 nan 8.370 nan 0.000 0.432 496 S N 0.130 115.819 115.700 -0.018 0.000 2.585 496 S HA 0.608 5.084 4.470 0.011 0.000 0.277 496 S C -0.035 174.552 174.600 -0.022 0.000 1.241 496 S CA -0.893 57.295 58.200 -0.020 0.000 1.041 496 S CB 1.668 64.855 63.200 -0.023 0.000 0.987 496 S HN 0.197 nan 8.310 nan 0.000 0.512 497 V N 2.694 122.596 119.914 -0.021 0.000 2.789 497 V HA 0.457 4.584 4.120 0.011 0.000 0.311 497 V C -0.719 175.361 176.094 -0.022 0.000 1.073 497 V CA -0.741 61.546 62.300 -0.021 0.000 0.921 497 V CB 1.856 33.671 31.823 -0.014 0.000 1.009 497 V HN 0.823 nan 8.190 nan 0.000 0.426 498 I N 3.574 124.128 120.570 -0.026 0.000 2.339 498 I HA 0.695 4.872 4.170 0.011 0.000 0.290 498 I C 0.255 176.360 176.117 -0.021 0.000 0.994 498 I CA -0.448 60.837 61.300 -0.026 0.000 1.191 498 I CB 1.708 39.687 38.000 -0.036 0.000 1.343 498 I HN 0.685 nan 8.210 nan 0.000 0.458 499 A N 7.765 130.575 122.820 -0.017 0.000 2.317 499 A HA 0.808 5.135 4.320 0.011 0.000 0.327 499 A C -0.821 176.759 177.584 -0.008 0.000 1.178 499 A CA -0.530 51.499 52.037 -0.013 0.000 0.817 499 A CB 1.513 20.506 19.000 -0.012 0.000 1.189 499 A HN 0.782 nan 8.150 nan 0.000 0.489 500 I N 1.816 122.384 120.570 -0.003 0.000 2.533 500 I HA 0.527 4.703 4.170 0.011 0.000 0.290 500 I C -1.133 175.010 176.117 0.042 0.000 1.056 500 I CA -0.428 60.881 61.300 0.014 0.000 1.057 500 I CB 1.582 39.582 38.000 0.001 0.000 1.240 500 I HN 0.908 nan 8.210 nan 0.000 0.423 501 H N 5.300 124.334 119.070 -0.059 0.000 2.782 501 H HA 0.687 5.250 4.556 0.012 0.000 0.347 501 H C -0.777 174.530 175.328 -0.035 0.000 1.038 501 H CA -0.624 55.377 56.048 -0.077 0.000 1.255 501 H CB 1.782 31.462 29.762 -0.137 0.000 1.623 501 H HN 0.758 nan 8.280 nan 0.000 0.525 505 E N 0.436 120.683 120.200 0.078 0.000 2.033 505 E HA 0.099 4.455 4.350 0.011 0.000 0.197 505 E C 1.744 178.352 176.600 0.013 0.000 0.955 505 E CA 0.774 57.238 56.400 0.108 0.000 0.855 505 E CB 0.444 30.209 29.700 0.109 0.000 0.841 505 E HN 0.489 nan 8.360 nan 0.000 0.476 506 E N -0.107 119.946 120.200 -0.244 0.000 2.442 506 E HA 0.071 4.428 4.350 0.011 0.000 0.195 506 E C 0.083 176.567 176.600 -0.193 0.000 1.030 506 E CA 0.159 56.259 56.400 -0.499 0.000 0.869 506 E CB 0.709 29.930 29.700 -0.798 0.000 0.857 506 E HN 0.245 nan 8.360 nan 0.000 0.505 507 V N 1.496 121.352 119.914 -0.096 0.000 2.572 507 V HA 0.367 4.494 4.120 0.011 0.000 0.291 507 V C 0.549 176.637 176.094 -0.011 0.000 1.039 507 V CA 0.795 63.069 62.300 -0.043 0.000 1.055 507 V CB 0.545 32.356 31.823 -0.020 0.000 0.969 507 V HN 0.193 nan 8.190 nan 0.000 0.482 508 S N 3.090 118.787 115.700 -0.005 0.000 2.565 508 S HA 0.620 5.096 4.470 0.011 0.000 0.276 508 S C 1.295 175.903 174.600 0.013 0.000 1.326 508 S CA 0.286 58.493 58.200 0.011 0.000 1.045 508 S CB 0.503 63.709 63.200 0.010 0.000 0.918 508 S HN 2.741 nan 8.310 nan 0.000 0.505 509 G N 1.089 109.900 108.800 0.019 0.000 2.131 509 G HA2 0.083 4.049 3.960 0.011 0.000 0.223 509 G HA3 0.083 4.049 3.960 0.011 0.000 0.223 509 G C 0.719 175.627 174.900 0.014 0.000 0.990 509 G CA 0.447 45.556 45.100 0.015 0.000 0.671 509 G HN 1.552 nan 8.290 nan 0.000 0.521 510 G N -0.599 108.213 108.800 0.020 0.000 2.546 510 G HA2 0.716 4.682 3.960 0.011 0.000 0.239 510 G HA3 0.716 4.682 3.960 0.011 0.000 0.239 510 G C 0.411 175.316 174.900 0.009 0.000 1.476 510 G CA 0.841 45.951 45.100 0.017 0.000 1.064 510 G HN 1.513 nan 8.290 nan 0.000 0.561 511 T N -1.757 112.797 114.554 0.000 0.000 2.848 511 T HA 0.586 4.943 4.350 0.011 0.000 0.285 511 T C -1.055 173.636 174.700 -0.015 0.000 0.995 511 T CA -0.923 61.168 62.100 -0.016 0.000 0.970 511 T CB 1.635 70.478 68.868 -0.042 0.000 0.976 511 T HN 0.368 nan 8.240 nan 0.000 0.441 512 N N 2.241 120.938 118.700 -0.006 0.000 2.372 512 N HA 0.615 5.361 4.740 0.011 0.000 0.285 512 N C -1.056 174.447 175.510 -0.012 0.000 1.008 512 N CA -0.737 52.319 53.050 0.008 0.000 0.880 512 N CB 1.683 40.188 38.487 0.030 0.000 1.239 512 N HN 0.566 nan 8.380 nan 0.000 0.484 513 L N 1.593 122.806 121.223 -0.016 0.000 2.317 513 L HA 0.562 4.909 4.340 0.011 0.000 0.281 513 L C -0.325 176.542 176.870 -0.005 0.000 1.024 513 L CA -0.494 54.331 54.840 -0.025 0.000 0.810 513 L CB 1.499 43.524 42.059 -0.056 0.000 1.240 513 L HN 0.421 nan 8.230 nan 0.000 0.427 514 M N 4.192 123.784 119.600 -0.014 0.000 2.190 514 M HA 0.405 4.892 4.480 0.011 0.000 0.312 514 M C -1.288 175.001 176.300 -0.019 0.000 0.990 514 M CA -0.524 54.767 55.300 -0.015 0.000 0.927 514 M CB 1.517 34.105 32.600 -0.021 0.000 1.571 514 M HN 0.508 nan 8.290 nan 0.000 0.427 515 K N 3.922 124.311 120.400 -0.018 0.000 2.376 515 K HA 0.621 4.948 4.320 0.011 0.000 0.257 515 K C -1.706 174.882 176.600 -0.019 0.000 0.939 515 K CA -0.635 55.641 56.287 -0.019 0.000 0.809 515 K CB 2.012 34.502 32.500 -0.017 0.000 1.121 515 K HN 0.559 nan 8.250 nan 0.000 0.425 516 V N 5.169 125.071 119.914 -0.020 0.000 2.370 516 V HA 0.381 4.507 4.120 0.011 0.000 0.283 516 V C -0.402 175.682 176.094 -0.017 0.000 1.023 516 V CA -0.816 61.471 62.300 -0.021 0.000 0.857 516 V CB 1.182 32.992 31.823 -0.023 0.000 0.985 516 V HN 0.567 nan 8.190 nan 0.000 0.443 517 V N 2.440 122.344 119.914 -0.016 0.000 2.735 517 V HA 0.619 4.745 4.120 0.011 0.000 0.310 517 V C -0.523 175.563 176.094 -0.012 0.000 1.061 517 V CA -0.769 61.523 62.300 -0.013 0.000 0.913 517 V CB 1.801 33.618 31.823 -0.010 0.000 1.005 517 V HN 0.854 nan 8.190 nan 0.000 0.428 518 Q N 2.386 122.179 119.800 -0.011 0.000 2.279 518 Q HA 0.528 4.874 4.340 0.011 0.000 0.256 518 Q C 1.114 177.109 176.000 -0.008 0.000 0.937 518 Q CA 0.273 56.070 55.803 -0.010 0.000 0.933 518 Q CB 1.690 30.423 28.738 -0.009 0.000 1.189 518 Q HN 1.141 nan 8.270 nan 0.000 0.417 519 I N 1.941 122.506 120.570 -0.008 0.000 2.756 519 I HA -0.082 4.094 4.170 0.011 0.000 0.262 519 I C 1.042 177.157 176.117 -0.004 0.000 1.225 519 I CA 1.843 63.140 61.300 -0.005 0.000 1.472 519 I CB -1.865 36.131 38.000 -0.005 0.000 1.094 519 I HN 0.813 nan 8.210 nan 0.000 0.454 520 E N 0.000 120.197 120.200 -0.004 0.000 2.725 520 E HA 0.000 4.356 4.350 0.011 0.000 0.291 520 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 520 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 520 E HN 0.000 nan 8.360 nan 0.000 0.440