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 3oas_1_C DATA FIRST_RESID 1 DATA SEQUENCE AVVKCKPTSP GRRHVVKVVN PELHKGKPFA PLLEKNSKSG GRNNNGRITT DATA SEQUENCE RHIGGGHKQA YRIVDFKRNK DGIPAVVERL EYDPNRSANI ALVLYKDGER DATA SEQUENCE RYILAPKGLK AGDQIQSGVD AAIKPGNTLP MRNIPVGSTV HNVEMKPGKG DATA SEQUENCE GQLARSAGTY VQIVARDGAY VTLRLRSGEM RKVEADCRAT LGEVGNAEHM DATA SEQUENCE LRVLGKAGAA RWRGVRPTVR GTAMNPVDHP HGGGEGRNFG KHPVTPWGVQ DATA SEQUENCE TKGKKTRSNK RTDKFIVRRR S 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.578 177.584 -0.011 0.000 1.274 1 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 1 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 2 V N -1.695 118.214 119.914 -0.009 0.000 4.590 2 V HA 0.712 4.832 4.120 -0.000 0.000 0.180 2 V C 0.453 176.543 176.094 -0.007 0.000 1.032 2 V CA 0.222 62.517 62.300 -0.007 0.000 1.463 2 V CB -0.455 31.365 31.823 -0.005 0.000 2.093 2 V HN 1.952 nan 8.190 nan 0.000 0.413 3 V N 0.913 120.824 119.914 -0.005 0.000 3.173 3 V HA -0.090 4.030 4.120 -0.000 0.000 0.459 3 V C -0.503 175.591 176.094 0.000 0.000 0.682 3 V CA -0.284 62.014 62.300 -0.003 0.000 1.997 3 V CB -0.833 30.987 31.823 -0.004 0.000 2.467 3 V HN 0.873 nan 8.190 nan 0.000 0.495 4 K N 3.394 123.794 120.400 -0.001 0.000 2.416 4 K HA 0.887 5.207 4.320 -0.000 0.000 0.244 4 K C -0.608 175.993 176.600 0.002 0.000 1.044 4 K CA -0.393 55.894 56.287 0.001 0.000 0.972 4 K CB 1.253 33.749 32.500 -0.005 0.000 1.286 4 K HN 0.713 nan 8.250 nan 0.000 0.500 5 C N 1.292 120.593 119.300 0.000 0.000 2.397 5 C HA 0.351 4.811 4.460 -0.000 0.000 0.325 5 C C -0.483 174.501 174.990 -0.010 0.000 1.201 5 C CA -1.457 57.563 59.018 0.003 0.000 1.377 5 C CB 0.540 28.291 27.740 0.018 0.000 2.038 5 C HN 0.648 nan 8.230 nan 0.000 0.457 6 K N 2.217 122.611 120.400 -0.010 0.000 2.559 6 K HA 0.050 4.370 4.320 -0.000 0.000 0.279 6 K C -2.304 174.284 176.600 -0.020 0.000 0.967 6 K CA -0.286 55.991 56.287 -0.017 0.000 1.000 6 K CB 0.147 32.641 32.500 -0.010 0.000 0.890 6 K HN 0.376 nan 8.250 nan 0.000 0.501 7 P HA 0.024 nan 4.420 nan 0.000 0.226 7 P C -0.137 177.153 177.300 -0.016 0.000 1.783 7 P CA 0.076 63.154 63.100 -0.036 0.000 0.980 7 P CB -0.514 31.153 31.700 -0.055 0.000 1.967 8 T N -2.128 112.423 114.554 -0.005 0.000 3.332 8 T HA 0.400 4.750 4.350 -0.000 0.000 0.246 8 T C 0.048 174.755 174.700 0.011 0.000 0.943 8 T CA -0.440 61.662 62.100 0.003 0.000 0.922 8 T CB -1.071 67.801 68.868 0.007 0.000 1.086 8 T HN 0.264 nan 8.240 nan 0.000 0.590 9 S N -0.641 115.065 115.700 0.009 0.000 2.931 9 S HA 0.199 4.669 4.470 -0.000 0.000 0.276 9 S C -3.567 171.045 174.600 0.020 0.000 0.709 9 S CA -1.398 56.812 58.200 0.017 0.000 0.744 9 S CB -0.303 62.913 63.200 0.027 0.000 0.942 9 S HN 0.151 nan 8.310 nan 0.000 0.570 10 P HA 0.445 nan 4.420 nan 0.000 0.268 10 P C 1.247 178.572 177.300 0.041 0.000 1.205 10 P CA 1.624 64.746 63.100 0.037 0.000 0.771 10 P CB 0.162 31.882 31.700 0.033 0.000 0.858 11 G N 2.047 110.885 108.800 0.062 0.000 2.141 11 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.231 11 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.231 11 G C 0.983 175.913 174.900 0.050 0.000 0.984 11 G CA -0.110 45.015 45.100 0.040 0.000 0.660 11 G HN 0.554 nan 8.290 nan 0.000 0.525 12 R N -0.405 120.127 120.500 0.054 0.000 2.977 12 R HA 0.244 4.584 4.340 -0.000 0.000 0.161 12 R C 2.382 178.692 176.300 0.018 0.000 0.805 12 R CA 0.839 56.965 56.100 0.043 0.000 1.044 12 R CB -0.796 29.524 30.300 0.033 0.000 1.433 12 R HN 0.414 nan 8.270 nan 0.000 0.570 13 R N 0.618 121.102 120.500 -0.026 0.000 2.246 13 R HA -0.238 4.102 4.340 -0.000 0.000 0.266 13 R C 1.324 177.478 176.300 -0.242 0.000 1.163 13 R CA 2.284 58.296 56.100 -0.146 0.000 0.992 13 R CB -0.485 29.686 30.300 -0.214 0.000 0.895 13 R HN 0.389 nan 8.270 nan 0.000 0.465 14 H N -0.533 118.533 119.070 -0.006 0.000 2.476 14 H HA 0.161 4.717 4.556 -0.000 0.000 0.292 14 H C 0.449 175.773 175.328 -0.007 0.000 1.019 14 H CA 0.516 56.559 56.048 -0.010 0.000 1.330 14 H CB 0.085 29.837 29.762 -0.017 0.000 1.451 14 H HN 0.001 nan 8.280 nan 0.000 0.535 15 V N 3.256 123.235 119.914 0.108 0.000 2.644 15 V HA -0.121 3.999 4.120 -0.000 0.000 0.303 15 V C 0.417 176.540 176.094 0.048 0.000 1.058 15 V CA 0.555 62.897 62.300 0.069 0.000 1.228 15 V CB 0.086 31.951 31.823 0.069 0.000 0.861 15 V HN 0.009 nan 8.190 nan 0.000 0.484 16 V N 6.272 126.208 119.914 0.037 0.000 2.326 16 V HA 0.405 4.525 4.120 -0.000 0.000 0.281 16 V C 0.185 176.287 176.094 0.014 0.000 1.015 16 V CA -0.770 61.542 62.300 0.020 0.000 0.823 16 V CB 1.495 33.324 31.823 0.011 0.000 1.009 16 V HN 0.773 nan 8.190 nan 0.000 0.436 17 K N 3.456 123.866 120.400 0.016 0.000 2.206 17 K HA 0.543 4.863 4.320 -0.000 0.000 0.264 17 K C -0.922 175.676 176.600 -0.005 0.000 0.967 17 K CA -0.428 55.866 56.287 0.013 0.000 0.844 17 K CB 1.996 34.511 32.500 0.026 0.000 1.099 17 K HN 0.490 nan 8.250 nan 0.000 0.441 18 V N 4.716 124.620 119.914 -0.017 0.000 2.465 18 V HA 0.371 4.491 4.120 -0.000 0.000 0.279 18 V C -0.867 175.206 176.094 -0.036 0.000 1.045 18 V CA -0.415 61.871 62.300 -0.023 0.000 0.938 18 V CB 1.421 33.231 31.823 -0.022 0.000 0.986 18 V HN 0.406 nan 8.190 nan 0.000 0.467 19 V N 7.133 127.029 119.914 -0.031 0.000 2.276 19 V HA 0.342 4.462 4.120 -0.000 0.000 0.268 19 V C 0.313 176.385 176.094 -0.036 0.000 1.032 19 V CA -0.578 61.701 62.300 -0.036 0.000 0.810 19 V CB 0.451 32.259 31.823 -0.025 0.000 1.060 19 V HN 0.962 nan 8.190 nan 0.000 0.446 20 N N 6.737 125.408 118.700 -0.048 0.000 2.416 20 N HA 0.124 4.864 4.740 -0.000 0.000 0.271 20 N C -1.576 173.916 175.510 -0.030 0.000 1.245 20 N CA -0.883 52.144 53.050 -0.038 0.000 0.940 20 N CB 1.235 39.694 38.487 -0.046 0.000 1.175 20 N HN 0.459 nan 8.380 nan 0.000 0.483 21 P HA -0.019 nan 4.420 nan 0.000 0.251 21 P C 0.443 177.730 177.300 -0.022 0.000 1.223 21 P CA 0.695 63.781 63.100 -0.023 0.000 0.796 21 P CB 0.414 32.100 31.700 -0.022 0.000 1.068 22 E N -0.558 119.632 120.200 -0.016 0.000 2.489 22 E HA 0.060 4.410 4.350 -0.000 0.000 0.193 22 E C 0.245 176.848 176.600 0.004 0.000 1.057 22 E CA -0.219 56.176 56.400 -0.009 0.000 0.866 22 E CB -0.013 29.682 29.700 -0.008 0.000 0.916 22 E HN 0.059 nan 8.360 nan 0.000 0.500 23 L N 0.430 121.658 121.223 0.008 0.000 2.479 23 L HA 0.159 4.499 4.340 -0.000 0.000 0.249 23 L C 0.911 177.816 176.870 0.057 0.000 1.178 23 L CA 0.148 55.013 54.840 0.042 0.000 0.811 23 L CB 0.240 42.325 42.059 0.042 0.000 1.187 23 L HN 0.121 nan 8.230 nan 0.000 0.480 24 H N 0.004 119.083 119.070 0.016 0.000 2.523 24 H HA 0.312 4.868 4.556 -0.000 0.000 0.317 24 H C -0.014 175.329 175.328 0.026 0.000 1.511 24 H CA -0.358 55.702 56.048 0.021 0.000 1.499 24 H CB 1.584 31.363 29.762 0.028 0.000 1.742 24 H HN 0.359 nan 8.280 nan 0.000 0.750 25 K N 0.146 120.621 120.400 0.125 0.000 2.363 25 K HA 0.175 4.495 4.320 -0.000 0.000 0.215 25 K C 1.104 177.835 176.600 0.219 0.000 1.179 25 K CA 0.282 56.637 56.287 0.112 0.000 0.856 25 K CB -0.448 32.040 32.500 -0.020 0.000 1.371 25 K HN 0.625 nan 8.250 nan 0.000 0.455 26 G N 2.265 111.269 108.800 0.339 0.000 2.716 26 G HA2 0.043 4.003 3.960 -0.000 0.000 0.251 26 G HA3 0.043 4.003 3.960 -0.000 0.000 0.251 26 G C -0.399 174.590 174.900 0.148 0.000 1.224 26 G CA -0.319 44.905 45.100 0.207 0.000 0.891 26 G HN 0.100 nan 8.290 nan 0.000 0.561 27 K N 1.338 121.798 120.400 0.100 0.000 2.542 27 K HA -0.006 4.314 4.320 -0.000 0.000 0.276 27 K C -1.073 175.583 176.600 0.093 0.000 0.963 27 K CA -0.468 55.868 56.287 0.082 0.000 0.975 27 K CB 0.460 32.995 32.500 0.058 0.000 0.901 27 K HN 0.326 nan 8.250 nan 0.000 0.506 28 P HA -0.125 nan 4.420 nan 0.000 0.197 28 P C -0.242 177.235 177.300 0.294 0.000 1.076 28 P CA 1.198 64.406 63.100 0.179 0.000 0.876 28 P CB 0.176 31.995 31.700 0.198 0.000 0.705 29 F N -1.950 118.024 119.950 0.039 0.000 3.395 29 F HA 0.522 5.049 4.527 -0.000 0.000 0.382 29 F C 0.957 176.726 175.800 -0.051 0.000 1.264 29 F CA -0.755 57.220 58.000 -0.043 0.000 1.277 29 F CB 0.339 39.258 39.000 -0.135 0.000 1.780 29 F HN 0.159 nan 8.300 nan 0.000 0.691 30 A N 4.828 127.488 122.820 -0.267 0.000 1.985 30 A HA -0.155 4.165 4.320 -0.000 0.000 0.223 30 A C -0.779 176.667 177.584 -0.230 0.000 1.189 30 A CA 2.076 53.982 52.037 -0.218 0.000 0.658 30 A CB -1.622 17.242 19.000 -0.227 0.000 0.820 30 A HN 0.574 nan 8.150 nan 0.000 0.464 31 P HA 0.042 nan 4.420 nan 0.000 0.242 31 P C 0.056 177.312 177.300 -0.074 0.000 1.198 31 P CA 0.885 63.849 63.100 -0.227 0.000 0.756 31 P CB -0.104 31.429 31.700 -0.278 0.000 0.911 32 L N -2.356 118.839 121.223 -0.046 0.000 3.313 32 L HA 0.280 4.620 4.340 -0.000 0.000 0.339 32 L C 0.168 177.062 176.870 0.040 0.000 1.309 32 L CA -0.037 54.793 54.840 -0.016 0.000 0.867 32 L CB 0.325 42.299 42.059 -0.142 0.000 1.316 32 L HN -0.094 nan 8.230 nan 0.000 0.604 33 L N -0.184 121.061 121.223 0.036 0.000 2.348 33 L HA 0.697 5.037 4.340 -0.000 0.000 0.258 33 L C -0.130 176.792 176.870 0.088 0.000 1.208 33 L CA -0.509 54.368 54.840 0.063 0.000 1.241 33 L CB 1.787 43.873 42.059 0.046 0.000 1.742 33 L HN 0.232 nan 8.230 nan 0.000 0.544 34 E N -1.649 118.606 120.200 0.092 0.000 1.348 34 E HA 0.056 4.406 4.350 -0.000 0.000 0.195 34 E C -0.667 175.981 176.600 0.079 0.000 2.131 34 E CA -0.715 55.737 56.400 0.086 0.000 1.238 34 E CB 0.736 30.505 29.700 0.114 0.000 1.213 34 E HN 0.164 nan 8.360 nan 0.000 0.724 35 K N 0.152 120.591 120.400 0.064 0.000 1.997 35 K HA -0.003 4.317 4.320 -0.000 0.000 0.212 35 K C 0.902 177.536 176.600 0.057 0.000 1.033 35 K CA 1.964 58.279 56.287 0.046 0.000 0.950 35 K CB -0.605 31.911 32.500 0.027 0.000 0.751 35 K HN 0.592 nan 8.250 nan 0.000 0.444 36 N N -0.979 117.749 118.700 0.046 0.000 3.926 36 N HA -0.247 4.493 4.740 -0.000 0.000 0.236 36 N C -1.066 174.459 175.510 0.025 0.000 0.251 36 N CA 2.141 55.215 53.050 0.040 0.000 3.141 36 N CB -1.308 37.232 38.487 0.088 0.000 1.392 36 N HN 0.378 nan 8.380 nan 0.000 0.281 37 S N 0.357 116.077 115.700 0.034 0.000 3.153 37 S HA -0.164 4.306 4.470 -0.000 0.000 0.856 37 S C -0.408 174.207 174.600 0.026 0.000 1.042 37 S CA 0.994 59.210 58.200 0.026 0.000 1.234 37 S CB -0.295 62.915 63.200 0.017 0.000 0.879 37 S HN 0.538 nan 8.310 nan 0.000 0.260 38 K N 2.637 123.056 120.400 0.032 0.000 2.344 38 K HA 0.194 4.514 4.320 -0.000 0.000 0.260 38 K C 1.561 178.176 176.600 0.025 0.000 0.988 38 K CA 0.529 56.838 56.287 0.036 0.000 0.909 38 K CB 0.424 32.951 32.500 0.045 0.000 0.968 38 K HN 0.950 nan 8.250 nan 0.000 0.505 39 S N -1.466 114.249 115.700 0.026 0.000 2.787 39 S HA 0.133 4.603 4.470 -0.000 0.000 0.255 39 S C 1.152 175.764 174.600 0.020 0.000 1.051 39 S CA 0.263 58.474 58.200 0.018 0.000 1.124 39 S CB 0.369 63.576 63.200 0.012 0.000 1.104 39 S HN 0.849 nan 8.310 nan 0.000 0.623 40 G N 1.752 110.569 108.800 0.028 0.000 2.269 40 G HA2 -0.000 3.960 3.960 -0.000 0.000 0.277 40 G HA3 -0.000 3.960 3.960 -0.000 0.000 0.277 40 G C 1.137 176.050 174.900 0.021 0.000 1.008 40 G CA 0.399 45.516 45.100 0.029 0.000 0.774 40 G HN 1.953 nan 8.290 nan 0.000 0.511 41 G N -1.795 107.017 108.800 0.021 0.000 2.295 41 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.287 41 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.287 41 G C 0.190 175.094 174.900 0.006 0.000 1.055 41 G CA 1.097 46.206 45.100 0.014 0.000 0.922 41 G HN 0.996 nan 8.290 nan 0.000 0.503 42 R N -0.455 120.049 120.500 0.006 0.000 2.664 42 R HA 0.590 4.930 4.340 -0.000 0.000 0.286 42 R C 0.616 176.916 176.300 -0.000 0.000 0.967 42 R CA -0.586 55.516 56.100 0.003 0.000 0.933 42 R CB 0.846 31.149 30.300 0.006 0.000 1.146 42 R HN 0.392 nan 8.270 nan 0.000 0.468 43 N N 0.102 118.800 118.700 -0.002 0.000 2.476 43 N HA 0.095 4.835 4.740 -0.000 0.000 0.287 43 N C 0.175 175.682 175.510 -0.005 0.000 1.262 43 N CA -0.768 52.279 53.050 -0.006 0.000 0.980 43 N CB 0.693 39.176 38.487 -0.007 0.000 1.163 43 N HN 0.436 nan 8.380 nan 0.000 0.592 44 N N 1.062 119.758 118.700 -0.007 0.000 2.028 44 N HA -0.131 4.609 4.740 -0.000 0.000 0.194 44 N C 0.837 176.345 175.510 -0.003 0.000 1.050 44 N CA 1.384 54.431 53.050 -0.005 0.000 0.848 44 N CB -1.195 37.287 38.487 -0.007 0.000 1.038 44 N HN 0.511 nan 8.380 nan 0.000 0.423 45 N N 0.505 119.203 118.700 -0.004 0.000 2.580 45 N HA -0.093 4.647 4.740 -0.000 0.000 0.193 45 N C 1.327 176.837 175.510 0.001 0.000 1.075 45 N CA 1.162 54.212 53.050 -0.002 0.000 0.921 45 N CB -0.543 37.943 38.487 -0.002 0.000 0.950 45 N HN 0.542 nan 8.380 nan 0.000 0.449 46 G N -0.202 108.599 108.800 0.001 0.000 2.377 46 G HA2 -0.417 3.543 3.960 -0.000 0.000 0.250 46 G HA3 -0.417 3.543 3.960 -0.000 0.000 0.250 46 G C 0.352 175.256 174.900 0.005 0.000 1.039 46 G CA 0.431 45.533 45.100 0.003 0.000 0.625 46 G HN 0.425 nan 8.290 nan 0.000 0.526 47 R N 0.325 120.829 120.500 0.007 0.000 2.623 47 R HA 0.398 4.738 4.340 -0.000 0.000 0.271 47 R C 0.788 177.095 176.300 0.012 0.000 1.043 47 R CA -0.153 55.954 56.100 0.012 0.000 1.083 47 R CB 0.412 30.722 30.300 0.016 0.000 0.974 47 R HN 0.370 nan 8.270 nan 0.000 0.436 48 I N 2.543 123.124 120.570 0.019 0.000 2.533 48 I HA -0.092 4.078 4.170 -0.000 0.000 0.284 48 I C 1.651 177.779 176.117 0.018 0.000 1.109 48 I CA 0.344 61.653 61.300 0.015 0.000 1.412 48 I CB 1.227 39.235 38.000 0.014 0.000 1.396 48 I HN 0.837 nan 8.210 nan 0.000 0.543 49 T N 0.432 114.987 114.554 0.002 0.000 2.980 49 T HA 0.045 4.395 4.350 -0.000 0.000 0.239 49 T C 0.775 175.467 174.700 -0.014 0.000 1.011 49 T CA 0.365 62.456 62.100 -0.015 0.000 1.171 49 T CB -0.026 68.828 68.868 -0.025 0.000 0.873 49 T HN 0.626 nan 8.240 nan 0.000 0.431 50 T N 0.497 115.048 114.554 -0.005 0.000 2.829 50 T HA 0.777 5.127 4.350 -0.000 0.000 0.280 50 T C -0.328 174.360 174.700 -0.020 0.000 0.999 50 T CA -1.047 61.057 62.100 0.006 0.000 0.983 50 T CB 2.584 71.466 68.868 0.023 0.000 0.968 50 T HN 0.117 nan 8.240 nan 0.000 0.446 51 R N 0.448 120.894 120.500 -0.089 0.000 2.650 51 R HA 0.470 4.810 4.340 -0.000 0.000 0.232 51 R C 0.415 176.588 176.300 -0.212 0.000 1.247 51 R CA -0.378 55.539 56.100 -0.305 0.000 1.061 51 R CB -0.494 29.345 30.300 -0.768 0.000 1.279 51 R HN 1.013 nan 8.270 nan 0.000 0.549 52 H N -2.341 116.761 119.070 0.054 0.000 2.781 52 H HA -0.206 4.350 4.556 -0.000 0.000 0.301 52 H C -0.601 174.755 175.328 0.045 0.000 1.124 52 H CA 0.595 56.671 56.048 0.046 0.000 1.154 52 H CB -1.624 28.165 29.762 0.046 0.000 1.355 52 H HN 0.227 nan 8.280 nan 0.000 0.385 53 I N -0.065 120.558 120.570 0.090 0.000 2.465 53 I HA 0.692 4.862 4.170 -0.000 0.000 0.291 53 I C 0.257 176.412 176.117 0.064 0.000 1.014 53 I CA 0.642 61.991 61.300 0.082 0.000 1.093 53 I CB 1.999 40.040 38.000 0.068 0.000 1.267 53 I HN 0.371 nan 8.210 nan 0.000 0.431 54 G N 4.273 113.118 108.800 0.074 0.000 2.196 54 G HA2 0.615 4.575 3.960 -0.000 0.000 0.215 54 G HA3 0.615 4.575 3.960 -0.000 0.000 0.215 54 G C -0.629 174.320 174.900 0.082 0.000 1.640 54 G CA -0.028 45.112 45.100 0.068 0.000 0.946 54 G HN 1.813 nan 8.290 nan 0.000 0.710 55 G N -0.282 108.572 108.800 0.090 0.000 2.347 55 G HA2 0.658 4.618 3.960 -0.000 0.000 0.341 55 G HA3 0.658 4.618 3.960 -0.000 0.000 0.341 55 G C 0.918 175.904 174.900 0.143 0.000 1.287 55 G CA 1.412 46.578 45.100 0.109 0.000 0.984 55 G HN 2.947 nan 8.290 nan 0.000 0.526 56 G N -0.873 108.038 108.800 0.186 0.000 3.138 56 G HA2 0.042 4.002 3.960 -0.000 0.000 0.247 56 G HA3 0.042 4.002 3.960 -0.000 0.000 0.247 56 G C -0.024 175.075 174.900 0.332 0.000 1.642 56 G CA 0.763 46.022 45.100 0.264 0.000 1.087 56 G HN 1.743 nan 8.290 nan 0.000 0.558 57 H N 0.799 119.913 119.070 0.073 0.000 2.865 57 H HA 0.350 4.906 4.556 -0.000 0.000 0.362 57 H C 0.866 176.219 175.328 0.043 0.000 1.114 57 H CA -0.367 55.709 56.048 0.046 0.000 1.208 57 H CB 1.968 31.749 29.762 0.032 0.000 1.727 57 H HN 0.436 nan 8.280 nan 0.000 0.534 58 K N 1.494 121.894 120.400 0.001 0.000 2.059 58 K HA -0.181 4.139 4.320 -0.000 0.000 0.212 58 K C -0.139 176.502 176.600 0.067 0.000 1.050 58 K CA 1.292 57.589 56.287 0.017 0.000 0.927 58 K CB 0.012 32.497 32.500 -0.025 0.000 0.714 58 K HN 0.613 nan 8.250 nan 0.000 0.447 59 Q N -1.249 118.609 119.800 0.097 0.000 3.135 59 Q HA -0.152 4.188 4.340 -0.000 0.000 0.048 59 Q C -1.279 174.770 176.000 0.082 0.000 1.656 59 Q CA 0.141 56.000 55.803 0.094 0.000 0.292 59 Q CB -0.610 28.186 28.738 0.096 0.000 0.586 59 Q HN 0.512 nan 8.270 nan 0.000 0.322 60 A N 3.938 126.800 122.820 0.070 0.000 2.253 60 A HA 0.465 4.785 4.320 -0.000 0.000 0.316 60 A C -0.857 176.785 177.584 0.095 0.000 1.327 60 A CA -0.378 51.707 52.037 0.081 0.000 0.917 60 A CB 0.318 19.353 19.000 0.058 0.000 1.162 60 A HN 0.555 nan 8.150 nan 0.000 0.535 61 Y N 2.773 123.089 120.300 0.025 0.000 2.610 61 Y HA 0.296 4.846 4.550 -0.000 0.000 0.332 61 Y C 0.552 176.484 175.900 0.054 0.000 1.201 61 Y CA 0.723 58.840 58.100 0.029 0.000 1.465 61 Y CB 0.421 38.902 38.460 0.036 0.000 1.283 61 Y HN 0.730 nan 8.280 nan 0.000 0.563 62 R N 4.786 124.832 120.500 -0.757 0.000 2.758 62 R HA 0.291 4.630 4.340 -0.000 0.000 0.265 62 R C 0.661 176.590 176.300 -0.618 0.000 1.016 62 R CA -0.633 55.216 56.100 -0.417 0.000 1.040 62 R CB 0.562 30.751 30.300 -0.184 0.000 1.152 62 R HN 0.649 nan 8.270 nan 0.000 0.503 63 I N 0.463 120.978 120.570 -0.091 0.000 2.133 63 I HA -0.099 4.071 4.170 -0.000 0.000 0.238 63 I C 0.232 176.303 176.117 -0.077 0.000 1.074 63 I CA 1.044 62.329 61.300 -0.024 0.000 1.342 63 I CB -0.491 37.526 38.000 0.029 0.000 1.053 63 I HN 0.337 nan 8.210 nan 0.000 0.404 64 V N 2.821 122.690 119.914 -0.076 0.000 3.865 64 V HA -0.211 3.909 4.120 -0.000 0.000 0.463 64 V C 0.045 175.921 176.094 -0.365 0.000 0.682 64 V CA 0.149 62.264 62.300 -0.310 0.000 1.913 64 V CB -1.382 30.087 31.823 -0.589 0.000 2.326 64 V HN 0.613 nan 8.190 nan 0.000 0.496 65 D N 4.970 125.244 120.400 -0.210 0.000 2.416 65 D HA 0.283 4.923 4.640 -0.000 0.000 0.240 65 D C 0.645 176.860 176.300 -0.141 0.000 1.250 65 D CA 0.102 54.036 54.000 -0.109 0.000 0.967 65 D CB 0.083 40.879 40.800 -0.007 0.000 1.059 65 D HN 0.385 nan 8.370 nan 0.000 0.512 66 F N 2.426 122.395 119.950 0.033 0.000 2.039 66 F HA -0.060 4.467 4.527 -0.000 0.000 0.294 66 F C 1.533 177.335 175.800 0.003 0.000 1.130 66 F CA 0.640 58.646 58.000 0.011 0.000 1.189 66 F CB -0.164 38.849 39.000 0.021 0.000 0.983 66 F HN 0.229 nan 8.300 nan 0.000 0.471 67 K N 2.064 122.593 120.400 0.215 0.000 2.278 67 K HA 0.193 4.513 4.320 -0.000 0.000 0.289 67 K C -0.527 176.118 176.600 0.076 0.000 1.080 67 K CA -0.073 56.282 56.287 0.114 0.000 0.934 67 K CB 0.222 32.775 32.500 0.088 0.000 1.093 67 K HN 0.132 nan 8.250 nan 0.000 0.459 68 R N 3.854 124.391 120.500 0.062 0.000 2.891 68 R HA 0.080 4.420 4.340 -0.000 0.000 0.248 68 R C -0.054 176.272 176.300 0.044 0.000 1.439 68 R CA -0.259 55.875 56.100 0.057 0.000 1.288 68 R CB 0.026 30.362 30.300 0.060 0.000 1.212 68 R HN 0.722 nan 8.270 nan 0.000 0.605 69 N N 1.775 120.488 118.700 0.023 0.000 2.135 69 N HA -0.084 4.656 4.740 -0.000 0.000 0.237 69 N C 0.409 175.902 175.510 -0.029 0.000 1.267 69 N CA 0.044 53.093 53.050 -0.002 0.000 0.953 69 N CB -0.111 38.367 38.487 -0.016 0.000 1.094 69 N HN 0.096 nan 8.380 nan 0.000 0.414 70 K N 0.984 121.331 120.400 -0.088 0.000 3.177 70 K HA -0.173 4.147 4.320 -0.000 0.000 0.266 70 K C -1.336 175.199 176.600 -0.108 0.000 0.937 70 K CA 0.455 56.630 56.287 -0.188 0.000 0.702 70 K CB -1.438 30.808 32.500 -0.425 0.000 1.365 70 K HN 0.417 nan 8.250 nan 0.000 0.466 71 D N -0.866 119.509 120.400 -0.043 0.000 2.393 71 D HA 0.395 5.035 4.640 -0.000 0.000 0.246 71 D C 1.483 177.786 176.300 0.005 0.000 1.275 71 D CA 0.907 54.908 54.000 0.001 0.000 0.979 71 D CB 0.109 40.911 40.800 0.004 0.000 1.101 71 D HN 0.254 nan 8.370 nan 0.000 0.505 72 G N -0.834 107.980 108.800 0.022 0.000 2.244 72 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.274 72 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.274 72 G C -0.118 174.802 174.900 0.033 0.000 1.002 72 G CA 0.190 45.304 45.100 0.022 0.000 0.740 72 G HN 0.278 nan 8.290 nan 0.000 0.516 73 I N 1.136 121.742 120.570 0.060 0.000 2.466 73 I HA 0.365 4.535 4.170 -0.000 0.000 0.289 73 I C -2.184 174.045 176.117 0.187 0.000 1.026 73 I CA -3.521 57.837 61.300 0.097 0.000 1.078 73 I CB 1.789 39.822 38.000 0.054 0.000 1.249 73 I HN -0.173 nan 8.210 nan 0.000 0.429 74 P HA 0.341 nan 4.420 nan 0.000 0.271 74 P C -0.928 176.425 177.300 0.090 0.000 1.216 74 P CA -0.220 62.935 63.100 0.092 0.000 0.776 74 P CB 1.358 33.087 31.700 0.048 0.000 0.881 75 A N 2.810 125.588 122.820 -0.069 0.000 2.455 75 A HA 0.627 4.947 4.320 -0.000 0.000 0.300 75 A C -0.673 176.777 177.584 -0.224 0.000 1.040 75 A CA -0.676 51.172 52.037 -0.314 0.000 0.697 75 A CB 1.792 20.181 19.000 -1.018 0.000 1.265 75 A HN 0.399 nan 8.150 nan 0.000 0.407 76 V N 1.181 120.980 119.914 -0.192 0.000 2.487 76 V HA 0.770 4.890 4.120 -0.000 0.000 0.298 76 V C 0.174 176.191 176.094 -0.128 0.000 1.028 76 V CA -0.695 61.530 62.300 -0.124 0.000 0.860 76 V CB 0.762 32.541 31.823 -0.074 0.000 0.991 76 V HN 1.513 nan 8.190 nan 0.000 0.427 77 V N 1.952 121.804 119.914 -0.103 0.000 2.673 77 V HA 0.396 4.516 4.120 -0.000 0.000 0.303 77 V C 0.835 176.889 176.094 -0.067 0.000 1.046 77 V CA 0.348 62.595 62.300 -0.088 0.000 1.126 77 V CB 0.378 32.165 31.823 -0.060 0.000 0.934 77 V HN 1.036 nan 8.190 nan 0.000 0.487 78 E N 3.232 123.390 120.200 -0.070 0.000 2.256 78 E HA 0.203 4.553 4.350 -0.000 0.000 0.198 78 E C 0.733 177.321 176.600 -0.020 0.000 0.908 78 E CA 0.397 56.763 56.400 -0.056 0.000 0.915 78 E CB 0.647 30.291 29.700 -0.094 0.000 0.890 78 E HN 0.941 nan 8.360 nan 0.000 0.484 79 R N -0.716 119.774 120.500 -0.016 0.000 2.909 79 R HA 0.638 4.978 4.340 -0.000 0.000 0.262 79 R C -1.693 174.623 176.300 0.027 0.000 1.095 79 R CA -0.835 55.286 56.100 0.035 0.000 0.965 79 R CB 0.904 31.223 30.300 0.032 0.000 1.300 79 R HN -0.156 nan 8.270 nan 0.000 0.442 80 L N 0.301 121.559 121.223 0.059 0.000 2.505 80 L HA 0.509 4.849 4.340 -0.000 0.000 0.259 80 L C -0.857 176.051 176.870 0.062 0.000 0.952 80 L CA -0.575 54.284 54.840 0.031 0.000 0.840 80 L CB 2.197 44.269 42.059 0.022 0.000 1.358 80 L HN 0.869 nan 8.230 nan 0.000 0.409 81 E N 0.791 121.001 120.200 0.016 0.000 2.446 81 E HA 0.332 4.682 4.350 -0.000 0.000 0.267 81 E C -1.566 175.082 176.600 0.081 0.000 0.955 81 E CA -0.799 55.635 56.400 0.056 0.000 0.842 81 E CB 2.393 32.113 29.700 0.033 0.000 1.504 81 E HN 0.503 nan 8.360 nan 0.000 0.438 82 Y N 1.139 121.408 120.300 -0.053 0.000 2.417 82 Y HA 0.180 4.730 4.550 -0.000 0.000 0.336 82 Y C -0.524 175.330 175.900 -0.077 0.000 0.961 82 Y CA -0.881 57.184 58.100 -0.059 0.000 1.215 82 Y CB 0.986 39.431 38.460 -0.023 0.000 1.120 82 Y HN 0.400 nan 8.280 nan 0.000 0.499 83 D N 9.270 129.399 120.400 -0.451 0.000 2.374 83 D HA 0.103 4.743 4.640 -0.000 0.000 0.240 83 D C -1.797 173.982 176.300 -0.869 0.000 1.229 83 D CA -2.322 51.353 54.000 -0.541 0.000 0.895 83 D CB 1.426 42.002 40.800 -0.373 0.000 1.046 83 D HN 0.392 nan 8.370 nan 0.000 0.498 84 P HA -0.040 nan 4.420 nan 0.000 0.239 84 P C 0.028 177.199 177.300 -0.214 0.000 1.184 84 P CA 0.435 63.164 63.100 -0.619 0.000 0.760 84 P CB 0.265 31.792 31.700 -0.288 0.000 0.884 85 N N 0.048 118.651 118.700 -0.162 0.000 2.353 85 N HA 0.013 4.753 4.740 -0.000 0.000 0.185 85 N C 0.591 176.130 175.510 0.048 0.000 1.098 85 N CA 0.069 53.132 53.050 0.021 0.000 0.872 85 N CB 0.080 38.650 38.487 0.139 0.000 0.970 85 N HN 0.295 nan 8.380 nan 0.000 0.467 86 R N -1.338 119.155 120.500 -0.013 0.000 2.604 86 R HA 0.340 4.680 4.340 -0.000 0.000 0.270 86 R C 0.129 176.480 176.300 0.085 0.000 1.052 86 R CA -0.506 55.624 56.100 0.050 0.000 0.902 86 R CB 0.870 31.208 30.300 0.063 0.000 1.233 86 R HN -0.034 nan 8.270 nan 0.000 0.455 87 S N 1.522 117.260 115.700 0.063 0.000 2.370 87 S HA -0.130 4.340 4.470 -0.000 0.000 0.226 87 S C 1.386 175.967 174.600 -0.031 0.000 1.033 87 S CA 0.791 58.964 58.200 -0.045 0.000 1.011 87 S CB -0.452 62.594 63.200 -0.258 0.000 0.852 87 S HN 0.817 nan 8.310 nan 0.000 0.457 88 A N 2.170 124.992 122.820 0.003 0.000 2.364 88 A HA 0.379 4.699 4.320 -0.000 0.000 0.258 88 A C 0.586 178.227 177.584 0.096 0.000 1.131 88 A CA -0.164 51.889 52.037 0.026 0.000 0.800 88 A CB -0.256 18.775 19.000 0.051 0.000 1.086 88 A HN 0.628 nan 8.150 nan 0.000 0.508 89 N N -2.000 116.738 118.700 0.065 0.000 2.681 89 N HA 0.768 5.508 4.740 -0.000 0.000 0.311 89 N C -1.117 174.386 175.510 -0.013 0.000 1.303 89 N CA -0.579 52.514 53.050 0.072 0.000 0.926 89 N CB 1.019 39.537 38.487 0.051 0.000 1.136 89 N HN 0.549 nan 8.380 nan 0.000 0.592 90 I N -0.416 120.120 120.570 -0.058 0.000 2.908 90 I HA 0.447 4.617 4.170 -0.000 0.000 0.300 90 I C -1.594 174.441 176.117 -0.136 0.000 1.385 90 I CA -0.471 60.733 61.300 -0.160 0.000 1.004 90 I CB 2.165 39.949 38.000 -0.360 0.000 1.309 90 I HN 0.542 nan 8.210 nan 0.000 0.449 91 A N 4.560 127.318 122.820 -0.104 0.000 2.435 91 A HA 0.820 5.140 4.320 -0.000 0.000 0.304 91 A C -1.731 175.887 177.584 0.056 0.000 1.064 91 A CA -0.511 51.508 52.037 -0.031 0.000 0.727 91 A CB 1.703 20.689 19.000 -0.024 0.000 1.284 91 A HN 0.504 nan 8.150 nan 0.000 0.415 92 L N 2.420 123.668 121.223 0.042 0.000 2.290 92 L HA 0.398 4.738 4.340 -0.000 0.000 0.284 92 L C 0.992 177.807 176.870 -0.092 0.000 1.078 92 L CA 0.411 55.247 54.840 -0.006 0.000 0.815 92 L CB 1.484 43.471 42.059 -0.120 0.000 1.162 92 L HN 0.598 nan 8.230 nan 0.000 0.435 93 V N 6.049 125.883 119.914 -0.133 0.000 2.492 93 V HA 0.158 4.278 4.120 -0.000 0.000 0.241 93 V C 0.585 176.497 176.094 -0.303 0.000 1.041 93 V CA 0.327 62.489 62.300 -0.231 0.000 1.057 93 V CB -0.032 31.617 31.823 -0.288 0.000 0.711 93 V HN 0.855 nan 8.190 nan 0.000 0.468 94 L N 0.944 122.028 121.223 -0.231 0.000 3.244 94 L HA -0.239 4.101 4.340 -0.000 0.000 0.589 94 L C -1.107 175.647 176.870 -0.193 0.000 1.005 94 L CA 0.731 55.481 54.840 -0.149 0.000 1.258 94 L CB -1.079 40.908 42.059 -0.120 0.000 1.311 94 L HN 0.402 nan 8.230 nan 0.000 0.677 95 Y N 4.804 125.081 120.300 -0.038 0.000 2.301 95 Y HA 0.303 4.853 4.550 -0.000 0.000 0.328 95 Y C 1.531 177.419 175.900 -0.021 0.000 1.242 95 Y CA -0.532 57.553 58.100 -0.025 0.000 1.323 95 Y CB 0.568 39.015 38.460 -0.022 0.000 1.266 95 Y HN 0.380 nan 8.280 nan 0.000 0.527 96 K N 1.314 121.795 120.400 0.135 0.000 2.643 96 K HA -0.106 4.214 4.320 -0.000 0.000 0.193 96 K C 0.060 176.704 176.600 0.074 0.000 1.027 96 K CA 0.685 57.016 56.287 0.074 0.000 1.033 96 K CB -0.274 32.256 32.500 0.050 0.000 0.827 96 K HN 0.751 nan 8.250 nan 0.000 0.500 97 D N -1.149 119.314 120.400 0.104 0.000 2.733 97 D HA 0.060 4.700 4.640 -0.000 0.000 0.262 97 D C 1.329 177.658 176.300 0.048 0.000 1.497 97 D CA 1.370 55.403 54.000 0.055 0.000 1.101 97 D CB 0.368 41.181 40.800 0.021 0.000 1.014 97 D HN 0.080 nan 8.370 nan 0.000 0.319 98 G N -0.431 108.404 108.800 0.058 0.000 4.105 98 G HA2 0.051 4.011 3.960 -0.000 0.000 0.172 98 G HA3 0.051 4.011 3.960 -0.000 0.000 0.172 98 G C -0.177 174.762 174.900 0.064 0.000 1.315 98 G CA -0.039 45.088 45.100 0.046 0.000 0.994 98 G HN 0.339 nan 8.290 nan 0.000 0.441 99 E N 0.951 121.175 120.200 0.040 0.000 2.459 99 E HA 0.229 4.579 4.350 -0.000 0.000 0.264 99 E C -0.506 176.180 176.600 0.143 0.000 1.055 99 E CA 0.379 56.808 56.400 0.047 0.000 0.957 99 E CB 0.345 30.035 29.700 -0.016 0.000 0.952 99 E HN 0.249 nan 8.360 nan 0.000 0.448 100 R N 3.263 123.817 120.500 0.090 0.000 2.514 100 R HA 0.400 4.740 4.340 -0.000 0.000 0.296 100 R C -0.423 175.872 176.300 -0.009 0.000 1.012 100 R CA -0.677 55.459 56.100 0.059 0.000 0.897 100 R CB 1.813 32.063 30.300 -0.084 0.000 1.184 100 R HN 0.458 nan 8.270 nan 0.000 0.440 101 R N 1.293 121.828 120.500 0.058 0.000 2.856 101 R HA 0.393 4.733 4.340 -0.000 0.000 0.258 101 R C -0.821 175.474 176.300 -0.009 0.000 1.066 101 R CA -1.058 55.043 56.100 0.003 0.000 1.045 101 R CB 1.162 31.519 30.300 0.094 0.000 1.178 101 R HN 0.344 nan 8.270 nan 0.000 0.499 102 Y N 1.236 121.492 120.300 -0.074 0.000 2.383 102 Y HA 0.242 4.792 4.550 -0.000 0.000 0.344 102 Y C 0.155 175.967 175.900 -0.146 0.000 0.986 102 Y CA -1.024 57.002 58.100 -0.124 0.000 1.175 102 Y CB 0.509 38.878 38.460 -0.150 0.000 1.152 102 Y HN 0.351 nan 8.280 nan 0.000 0.511 103 I N 4.690 125.290 120.570 0.051 0.000 2.498 103 I HA 0.332 4.502 4.170 -0.000 0.000 0.301 103 I C -1.151 174.911 176.117 -0.091 0.000 0.984 103 I CA -1.081 60.191 61.300 -0.047 0.000 1.204 103 I CB 1.146 39.124 38.000 -0.036 0.000 1.362 103 I HN 0.375 nan 8.210 nan 0.000 0.471 104 L N 7.740 128.892 121.223 -0.118 0.000 2.433 104 L HA 0.437 4.777 4.340 -0.000 0.000 0.284 104 L C 0.325 177.223 176.870 0.047 0.000 1.120 104 L CA 0.112 54.909 54.840 -0.071 0.000 0.879 104 L CB -0.495 41.514 42.059 -0.084 0.000 1.232 104 L HN 0.763 nan 8.230 nan 0.000 0.454 105 A N 8.115 130.958 122.820 0.038 0.000 2.566 105 A HA 0.379 4.699 4.320 -0.000 0.000 0.245 105 A C -2.105 175.559 177.584 0.133 0.000 1.056 105 A CA -0.487 51.589 52.037 0.065 0.000 0.757 105 A CB -0.788 18.224 19.000 0.020 0.000 0.979 105 A HN 0.637 nan 8.150 nan 0.000 0.508 106 P HA 0.300 nan 4.420 nan 0.000 0.341 106 P C 0.619 177.882 177.300 -0.061 0.000 1.297 106 P CA -0.456 62.643 63.100 -0.002 0.000 0.761 106 P CB 0.512 32.247 31.700 0.059 0.000 1.574 107 K N -1.092 119.240 120.400 -0.113 0.000 2.097 107 K HA 0.038 4.358 4.320 -0.000 0.000 0.205 107 K C 1.090 177.663 176.600 -0.045 0.000 1.050 107 K CA 1.367 57.606 56.287 -0.080 0.000 0.938 107 K CB -1.254 31.187 32.500 -0.098 0.000 0.718 107 K HN 0.398 nan 8.250 nan 0.000 0.442 108 G N 1.994 110.774 108.800 -0.034 0.000 2.663 108 G HA2 0.340 4.300 3.960 -0.000 0.000 0.320 108 G HA3 0.340 4.300 3.960 -0.000 0.000 0.320 108 G C 0.339 175.232 174.900 -0.011 0.000 0.937 108 G CA -0.610 44.478 45.100 -0.020 0.000 1.332 108 G HN 0.145 nan 8.290 nan 0.000 0.461 109 L N 1.284 122.500 121.223 -0.012 0.000 2.552 109 L HA 0.109 4.449 4.340 -0.000 0.000 0.227 109 L C 1.876 178.741 176.870 -0.008 0.000 1.146 109 L CA 0.114 54.950 54.840 -0.007 0.000 0.858 109 L CB -0.209 41.846 42.059 -0.007 0.000 0.969 109 L HN 0.418 nan 8.230 nan 0.000 0.451 110 K N 1.984 122.377 120.400 -0.011 0.000 2.586 110 K HA 0.044 4.364 4.320 -0.000 0.000 0.280 110 K C -0.032 176.560 176.600 -0.013 0.000 0.972 110 K CA 0.152 56.432 56.287 -0.012 0.000 1.040 110 K CB 0.473 32.966 32.500 -0.013 0.000 0.870 110 K HN 0.106 nan 8.250 nan 0.000 0.497 111 A N 3.186 125.998 122.820 -0.012 0.000 2.249 111 A HA 0.548 4.868 4.320 -0.000 0.000 0.314 111 A C 0.732 178.305 177.584 -0.018 0.000 1.290 111 A CA 0.254 52.282 52.037 -0.015 0.000 0.893 111 A CB 0.596 19.592 19.000 -0.007 0.000 1.165 111 A HN 1.003 nan 8.150 nan 0.000 0.530 112 G N 2.130 110.914 108.800 -0.026 0.000 2.227 112 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.168 112 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.168 112 G C -0.425 174.459 174.900 -0.027 0.000 1.006 112 G CA -0.187 44.897 45.100 -0.025 0.000 0.684 112 G HN 0.671 nan 8.290 nan 0.000 0.489 113 D N 1.248 121.631 120.400 -0.029 0.000 2.417 113 D HA 0.292 4.932 4.640 -0.000 0.000 0.250 113 D C 0.508 176.785 176.300 -0.038 0.000 1.166 113 D CA 0.532 54.516 54.000 -0.028 0.000 0.881 113 D CB 1.008 41.793 40.800 -0.024 0.000 1.164 113 D HN 0.401 nan 8.370 nan 0.000 0.467 114 Q N 2.661 122.444 119.800 -0.029 0.000 2.377 114 Q HA 0.357 4.697 4.340 -0.000 0.000 0.249 114 Q C -0.128 175.856 176.000 -0.026 0.000 1.005 114 Q CA -0.439 55.344 55.803 -0.032 0.000 0.912 114 Q CB 0.517 29.244 28.738 -0.019 0.000 1.223 114 Q HN 0.576 nan 8.270 nan 0.000 0.459 115 I N -0.456 120.089 120.570 -0.042 0.000 3.133 115 I HA 0.646 4.816 4.170 -0.000 0.000 0.311 115 I C -0.909 175.206 176.117 -0.003 0.000 1.072 115 I CA -0.886 60.400 61.300 -0.022 0.000 1.015 115 I CB 2.259 40.239 38.000 -0.032 0.000 1.233 115 I HN 0.548 nan 8.210 nan 0.000 0.473 116 Q N 0.826 120.644 119.800 0.029 0.000 2.687 116 Q HA 0.455 4.795 4.340 -0.000 0.000 0.295 116 Q C -1.807 174.236 176.000 0.072 0.000 0.920 116 Q CA -0.833 55.011 55.803 0.068 0.000 0.766 116 Q CB 2.616 31.389 28.738 0.057 0.000 1.467 116 Q HN 0.944 nan 8.270 nan 0.000 0.415 117 S N -0.809 114.942 115.700 0.086 0.000 2.547 117 S HA 0.980 5.450 4.470 -0.000 0.000 0.281 117 S C -0.530 174.098 174.600 0.047 0.000 1.118 117 S CA -0.263 57.975 58.200 0.063 0.000 0.947 117 S CB 2.096 65.337 63.200 0.069 0.000 1.053 117 S HN 0.927 nan 8.310 nan 0.000 0.482 118 G N 0.605 109.426 108.800 0.034 0.000 2.404 118 G HA2 0.401 4.361 3.960 -0.000 0.000 0.298 118 G HA3 0.401 4.361 3.960 -0.000 0.000 0.298 118 G C -0.008 174.904 174.900 0.020 0.000 1.577 118 G CA -0.249 44.866 45.100 0.024 0.000 0.847 118 G HN 0.964 nan 8.290 nan 0.000 0.598 119 V N 0.708 120.630 119.914 0.014 0.000 2.546 119 V HA -0.148 3.972 4.120 -0.000 0.000 0.254 119 V C 2.481 178.582 176.094 0.012 0.000 1.076 119 V CA 2.802 65.109 62.300 0.011 0.000 1.087 119 V CB -0.591 31.236 31.823 0.007 0.000 0.674 119 V HN 0.894 nan 8.190 nan 0.000 0.470 120 D N 0.719 121.127 120.400 0.013 0.000 2.394 120 D HA 0.173 4.813 4.640 -0.000 0.000 0.237 120 D C 1.220 177.531 176.300 0.017 0.000 1.028 120 D CA 0.904 54.912 54.000 0.014 0.000 0.937 120 D CB -0.466 40.341 40.800 0.012 0.000 1.072 120 D HN 0.541 nan 8.370 nan 0.000 0.457 121 A N 0.931 123.764 122.820 0.020 0.000 6.555 121 A HA 0.108 4.428 4.320 -0.000 0.000 0.385 121 A C 0.828 178.425 177.584 0.021 0.000 2.032 121 A CA 1.208 53.260 52.037 0.025 0.000 1.365 121 A CB -1.498 17.519 19.000 0.029 0.000 1.144 121 A HN 1.100 nan 8.150 nan 0.000 0.515 122 A N -1.711 121.122 122.820 0.022 0.000 2.896 122 A HA 0.730 5.050 4.320 -0.000 0.000 0.232 122 A C 1.033 178.629 177.584 0.020 0.000 1.809 122 A CA 0.801 52.849 52.037 0.018 0.000 0.855 122 A CB 0.100 19.110 19.000 0.016 0.000 1.773 122 A HN 2.087 nan 8.150 nan 0.000 0.644 123 I N -1.741 118.840 120.570 0.018 0.000 4.620 123 I HA 0.150 4.320 4.170 -0.000 0.000 0.347 123 I C 0.427 176.555 176.117 0.019 0.000 1.302 123 I CA 0.011 61.323 61.300 0.020 0.000 1.277 123 I CB 0.052 38.062 38.000 0.016 0.000 1.566 123 I HN 0.632 nan 8.210 nan 0.000 0.547 124 K N 2.899 123.308 120.400 0.016 0.000 2.319 124 K HA 0.332 4.652 4.320 -0.000 0.000 0.265 124 K C -2.355 174.258 176.600 0.022 0.000 1.000 124 K CA -1.249 55.046 56.287 0.013 0.000 0.943 124 K CB -0.277 32.228 32.500 0.008 0.000 0.950 124 K HN -0.068 nan 8.250 nan 0.000 0.485 125 P HA -0.082 nan 4.420 nan 0.000 0.269 125 P C 0.553 177.883 177.300 0.050 0.000 1.211 125 P CA 1.016 64.135 63.100 0.032 0.000 0.781 125 P CB 0.180 31.880 31.700 0.001 0.000 0.877 126 G N 0.223 109.084 108.800 0.101 0.000 2.143 126 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.249 126 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.249 126 G C -0.142 174.797 174.900 0.065 0.000 0.981 126 G CA -0.218 44.941 45.100 0.097 0.000 0.665 126 G HN 0.619 nan 8.290 nan 0.000 0.528 127 N N 0.609 119.351 118.700 0.070 0.000 2.407 127 N HA 0.583 5.323 4.740 -0.000 0.000 0.277 127 N C -0.206 175.339 175.510 0.059 0.000 0.995 127 N CA -0.143 52.939 53.050 0.053 0.000 0.903 127 N CB 1.594 40.106 38.487 0.042 0.000 1.218 127 N HN 0.131 nan 8.380 nan 0.000 0.487 128 T N 2.735 117.319 114.554 0.050 0.000 2.882 128 T HA 0.774 5.124 4.350 -0.000 0.000 0.287 128 T C 0.000 174.726 174.700 0.042 0.000 0.992 128 T CA -0.509 61.618 62.100 0.045 0.000 1.076 128 T CB 0.297 69.188 68.868 0.038 0.000 0.961 128 T HN 0.473 nan 8.240 nan 0.000 0.490 129 L N 0.058 121.304 121.223 0.039 0.000 2.700 129 L HA 0.546 4.886 4.340 -0.000 0.000 0.255 129 L C -3.170 173.718 176.870 0.028 0.000 0.933 129 L CA -2.305 52.554 54.840 0.032 0.000 0.920 129 L CB 1.517 43.594 42.059 0.030 0.000 1.472 129 L HN 0.286 nan 8.230 nan 0.000 0.426 130 P HA 0.054 nan 4.420 nan 0.000 0.261 130 P C 0.619 177.930 177.300 0.019 0.000 1.173 130 P CA 0.186 63.296 63.100 0.017 0.000 0.760 130 P CB 0.725 32.430 31.700 0.009 0.000 0.783 131 M N 1.929 121.542 119.600 0.020 0.000 2.530 131 M HA -0.198 4.282 4.480 -0.000 0.000 0.261 131 M C 2.149 178.460 176.300 0.019 0.000 1.067 131 M CA 1.418 56.733 55.300 0.024 0.000 1.071 131 M CB -0.494 32.123 32.600 0.027 0.000 1.405 131 M HN 0.278 nan 8.290 nan 0.000 0.478 132 R N 1.303 121.810 120.500 0.011 0.000 2.133 132 R HA -0.162 4.178 4.340 -0.000 0.000 0.247 132 R C 1.024 177.329 176.300 0.009 0.000 1.151 132 R CA 1.743 57.846 56.100 0.005 0.000 0.971 132 R CB -0.232 30.066 30.300 -0.003 0.000 0.866 132 R HN 0.396 nan 8.270 nan 0.000 0.447 133 N N -0.001 118.707 118.700 0.012 0.000 2.205 133 N HA 0.118 4.858 4.740 -0.000 0.000 0.201 133 N C -0.146 175.374 175.510 0.017 0.000 1.128 133 N CA 0.303 53.361 53.050 0.013 0.000 0.867 133 N CB 0.491 38.986 38.487 0.013 0.000 0.996 133 N HN 0.392 nan 8.380 nan 0.000 0.503 134 I N -0.748 119.835 120.570 0.021 0.000 2.354 134 I HA 0.551 4.721 4.170 -0.000 0.000 0.292 134 I C -2.436 173.695 176.117 0.024 0.000 0.989 134 I CA -2.174 59.141 61.300 0.024 0.000 1.188 134 I CB 1.628 39.647 38.000 0.032 0.000 1.342 134 I HN -0.308 nan 8.210 nan 0.000 0.457 135 P HA -0.010 nan 4.420 nan 0.000 0.269 135 P C -0.009 177.306 177.300 0.024 0.000 1.211 135 P CA -0.104 63.008 63.100 0.020 0.000 0.781 135 P CB 0.824 32.534 31.700 0.017 0.000 0.877 136 V N -2.278 117.650 119.914 0.023 0.000 2.775 136 V HA 0.572 4.692 4.120 -0.000 0.000 0.299 136 V C 1.317 177.427 176.094 0.026 0.000 1.062 136 V CA 0.520 62.836 62.300 0.027 0.000 1.063 136 V CB -0.103 31.735 31.823 0.026 0.000 0.994 136 V HN 1.012 nan 8.190 nan 0.000 0.483 137 G N 2.634 111.453 108.800 0.032 0.000 2.234 137 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.235 137 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.235 137 G C 0.448 175.369 174.900 0.035 0.000 0.997 137 G CA 0.139 45.259 45.100 0.032 0.000 0.623 137 G HN 1.249 nan 8.290 nan 0.000 0.514 138 S N 1.612 117.333 115.700 0.035 0.000 2.549 138 S HA 0.462 4.932 4.470 -0.000 0.000 0.286 138 S C 0.781 175.413 174.600 0.054 0.000 1.314 138 S CA 0.692 58.914 58.200 0.036 0.000 1.062 138 S CB 1.186 64.407 63.200 0.036 0.000 0.865 138 S HN 1.256 nan 8.310 nan 0.000 0.498 139 T N 0.944 115.526 114.554 0.047 0.000 2.727 139 T HA 0.467 4.817 4.350 -0.000 0.000 0.298 139 T C 0.768 175.519 174.700 0.085 0.000 0.942 139 T CA -0.876 61.272 62.100 0.079 0.000 0.997 139 T CB 0.032 68.910 68.868 0.016 0.000 0.917 139 T HN 0.378 nan 8.240 nan 0.000 0.487 140 V N 2.430 122.420 119.914 0.126 0.000 6.227 140 V HA 0.527 4.647 4.120 -0.000 0.000 0.208 140 V C 1.090 177.304 176.094 0.200 0.000 1.547 140 V CA 0.590 62.974 62.300 0.140 0.000 0.816 140 V CB -0.536 31.363 31.823 0.127 0.000 1.454 140 V HN 1.161 nan 8.190 nan 0.000 0.355 141 H N -1.443 117.679 119.070 0.087 0.000 5.351 141 H HA 0.147 4.703 4.556 -0.000 0.000 0.088 141 H C -0.233 175.144 175.328 0.082 0.000 1.319 141 H CA 0.013 56.114 56.048 0.087 0.000 0.326 141 H CB -0.217 29.588 29.762 0.072 0.000 1.671 141 H HN 0.557 nan 8.280 nan 0.000 0.099 142 N N 2.304 121.085 118.700 0.134 0.000 3.322 142 N HA 0.154 4.894 4.740 -0.000 0.000 0.290 142 N C -1.179 174.363 175.510 0.055 0.000 1.297 142 N CA 0.063 53.136 53.050 0.038 0.000 1.167 142 N CB 0.041 38.474 38.487 -0.089 0.000 1.434 142 N HN 0.201 nan 8.380 nan 0.000 0.526 143 V N 1.442 121.392 119.914 0.060 0.000 2.585 143 V HA 0.030 4.150 4.120 -0.000 0.000 0.296 143 V C 0.994 177.090 176.094 0.003 0.000 1.035 143 V CA -0.130 62.190 62.300 0.033 0.000 1.084 143 V CB 0.533 32.372 31.823 0.026 0.000 0.953 143 V HN 0.467 nan 8.190 nan 0.000 0.483 144 E N 3.048 123.248 120.200 0.001 0.000 2.318 144 E HA 0.373 4.723 4.350 -0.000 0.000 0.265 144 E C 0.453 177.032 176.600 -0.035 0.000 1.069 144 E CA -0.441 55.949 56.400 -0.016 0.000 0.893 144 E CB 1.241 30.939 29.700 -0.002 0.000 1.076 144 E HN 0.636 nan 8.360 nan 0.000 0.414 145 M N 1.113 120.682 119.600 -0.051 0.000 2.800 145 M HA 0.167 4.646 4.480 -0.000 0.000 0.257 145 M C 0.159 176.411 176.300 -0.080 0.000 1.309 145 M CA 0.308 55.563 55.300 -0.076 0.000 1.202 145 M CB 0.513 33.068 32.600 -0.075 0.000 1.273 145 M HN 0.099 nan 8.290 nan 0.000 0.528 146 K N 1.207 121.577 120.400 -0.049 0.000 2.138 146 K HA 0.301 4.621 4.320 -0.000 0.000 0.263 146 K C -1.962 174.627 176.600 -0.018 0.000 0.965 146 K CA -1.917 54.351 56.287 -0.032 0.000 0.868 146 K CB 1.137 33.627 32.500 -0.016 0.000 1.083 146 K HN -0.165 nan 8.250 nan 0.000 0.443 147 P HA -0.165 nan 4.420 nan 0.000 0.219 147 P C 0.671 177.972 177.300 0.001 0.000 1.144 147 P CA 1.264 64.360 63.100 -0.006 0.000 0.806 147 P CB 0.393 32.089 31.700 -0.007 0.000 0.771 148 G N -1.274 107.528 108.800 0.003 0.000 3.443 148 G HA2 0.021 3.981 3.960 -0.000 0.000 0.252 148 G HA3 0.021 3.981 3.960 -0.000 0.000 0.252 148 G C 1.254 176.162 174.900 0.013 0.000 1.015 148 G CA -0.148 44.958 45.100 0.010 0.000 0.891 148 G HN 0.165 nan 8.290 nan 0.000 0.510 149 K N 0.296 120.698 120.400 0.004 0.000 2.442 149 K HA 0.090 4.410 4.320 -0.000 0.000 0.199 149 K C 1.842 178.443 176.600 0.003 0.000 1.044 149 K CA 1.209 57.495 56.287 -0.002 0.000 0.941 149 K CB -0.147 32.342 32.500 -0.018 0.000 0.759 149 K HN 0.403 nan 8.250 nan 0.000 0.472 150 G N -1.152 107.660 108.800 0.020 0.000 2.352 150 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.204 150 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.204 150 G C 0.360 175.293 174.900 0.054 0.000 1.004 150 G CA -0.226 44.911 45.100 0.061 0.000 0.648 150 G HN 0.773 nan 8.290 nan 0.000 0.491 151 G N -0.275 108.508 108.800 -0.028 0.000 3.292 151 G HA2 0.414 4.373 3.960 -0.000 0.000 0.636 151 G HA3 0.414 4.373 3.960 -0.000 0.000 0.636 151 G C -0.455 174.336 174.900 -0.181 0.000 1.069 151 G CA 0.628 45.703 45.100 -0.041 0.000 0.890 151 G HN 1.727 nan 8.290 nan 0.000 0.427 152 Q N 0.308 119.997 119.800 -0.185 0.000 2.695 152 Q HA 0.806 5.146 4.340 -0.000 0.000 0.246 152 Q C -0.486 175.440 176.000 -0.123 0.000 0.961 152 Q CA -0.836 54.813 55.803 -0.257 0.000 0.708 152 Q CB 2.293 30.855 28.738 -0.293 0.000 1.282 152 Q HN 1.045 nan 8.270 nan 0.000 0.482 153 L N 0.776 121.958 121.223 -0.070 0.000 2.830 153 L HA 0.625 4.965 4.340 -0.000 0.000 0.259 153 L C -1.052 175.829 176.870 0.019 0.000 0.926 153 L CA 0.656 55.480 54.840 -0.026 0.000 0.993 153 L CB 2.064 44.109 42.059 -0.024 0.000 1.589 153 L HN 0.781 nan 8.230 nan 0.000 0.460 154 A N 3.484 126.315 122.820 0.018 0.000 2.578 154 A HA -0.200 4.120 4.320 -0.000 0.000 0.298 154 A C 0.864 178.513 177.584 0.107 0.000 1.472 154 A CA 1.635 53.699 52.037 0.045 0.000 0.734 154 A CB -1.361 17.668 19.000 0.049 0.000 1.091 154 A HN 0.775 nan 8.150 nan 0.000 0.426 155 R N -0.158 120.398 120.500 0.094 0.000 2.446 155 R HA 0.224 4.564 4.340 -0.000 0.000 0.254 155 R C 0.878 177.245 176.300 0.111 0.000 0.918 155 R CA 0.548 56.732 56.100 0.140 0.000 1.069 155 R CB 0.423 30.819 30.300 0.160 0.000 1.194 155 R HN 0.558 nan 8.270 nan 0.000 0.534 156 S N 1.386 117.130 115.700 0.073 0.000 2.565 156 S HA 0.396 4.866 4.470 -0.000 0.000 0.276 156 S C 0.348 174.964 174.600 0.027 0.000 1.326 156 S CA -0.545 57.681 58.200 0.042 0.000 1.045 156 S CB 0.703 63.926 63.200 0.038 0.000 0.918 156 S HN 0.378 nan 8.310 nan 0.000 0.505 157 A N 3.289 126.082 122.820 -0.046 0.000 2.600 157 A HA 0.376 4.696 4.320 -0.000 0.000 0.244 157 A C 1.602 179.197 177.584 0.018 0.000 1.016 157 A CA 0.737 52.735 52.037 -0.064 0.000 0.778 157 A CB -1.368 17.471 19.000 -0.267 0.000 0.920 157 A HN 2.188 nan 8.150 nan 0.000 0.513 158 G N 2.022 110.850 108.800 0.047 0.000 2.184 158 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.264 158 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.264 158 G C 0.611 175.614 174.900 0.172 0.000 0.975 158 G CA 1.316 46.468 45.100 0.086 0.000 0.642 158 G HN 2.185 nan 8.290 nan 0.000 0.536 159 T N -1.354 113.288 114.554 0.147 0.000 2.788 159 T HA 0.723 5.073 4.350 -0.000 0.000 0.280 159 T C -0.184 174.664 174.700 0.246 0.000 0.984 159 T CA 0.347 62.533 62.100 0.143 0.000 0.972 159 T CB 1.972 70.864 68.868 0.040 0.000 1.039 159 T HN 1.801 nan 8.240 nan 0.000 0.530 160 Y N -3.162 117.153 120.300 0.024 0.000 2.765 160 Y HA 0.608 5.158 4.550 -0.000 0.000 0.350 160 Y C -2.137 173.780 175.900 0.027 0.000 1.196 160 Y CA -1.686 56.426 58.100 0.020 0.000 1.119 160 Y CB 0.395 38.850 38.460 -0.008 0.000 1.368 160 Y HN 0.587 nan 8.280 nan 0.000 0.463 161 V N 2.119 122.111 119.914 0.131 0.000 2.841 161 V HA 0.468 4.588 4.120 -0.000 0.000 0.310 161 V C -0.852 175.329 176.094 0.144 0.000 1.090 161 V CA -0.817 61.513 62.300 0.049 0.000 0.930 161 V CB 1.991 33.827 31.823 0.021 0.000 1.014 161 V HN 0.839 nan 8.190 nan 0.000 0.425 162 Q N 2.641 122.508 119.800 0.113 0.000 2.235 162 Q HA 0.638 4.978 4.340 -0.000 0.000 0.256 162 Q C -1.079 174.960 176.000 0.064 0.000 0.951 162 Q CA -0.620 55.248 55.803 0.107 0.000 0.890 162 Q CB 2.527 31.334 28.738 0.114 0.000 1.279 162 Q HN 0.622 nan 8.270 nan 0.000 0.444 163 I N 2.810 123.414 120.570 0.057 0.000 2.297 163 I HA 0.093 4.263 4.170 -0.000 0.000 0.291 163 I C 0.741 176.881 176.117 0.039 0.000 1.033 163 I CA -0.243 61.084 61.300 0.044 0.000 1.253 163 I CB 1.100 39.125 38.000 0.042 0.000 1.396 163 I HN 0.502 nan 8.210 nan 0.000 0.476 164 V N 4.899 124.834 119.914 0.035 0.000 2.825 164 V HA 0.307 4.427 4.120 -0.000 0.000 0.246 164 V C 0.877 176.989 176.094 0.030 0.000 1.068 164 V CA 0.695 63.014 62.300 0.032 0.000 1.088 164 V CB -0.233 31.607 31.823 0.028 0.000 0.733 164 V HN 0.841 nan 8.190 nan 0.000 0.468 165 A N 0.738 123.578 122.820 0.032 0.000 2.599 165 A HA 0.822 5.142 4.320 -0.000 0.000 0.290 165 A C -0.024 177.584 177.584 0.040 0.000 1.101 165 A CA -0.280 51.778 52.037 0.034 0.000 0.674 165 A CB 1.228 20.248 19.000 0.033 0.000 1.277 165 A HN 0.321 nan 8.150 nan 0.000 0.419 166 R N 0.496 121.021 120.500 0.042 0.000 2.548 166 R HA 0.198 4.538 4.340 -0.000 0.000 0.449 166 R C -1.166 175.164 176.300 0.050 0.000 0.928 166 R CA -0.372 55.757 56.100 0.049 0.000 1.107 166 R CB 0.219 30.541 30.300 0.036 0.000 1.557 166 R HN 0.532 nan 8.270 nan 0.000 0.584 167 D N 1.768 122.199 120.400 0.052 0.000 2.434 167 D HA 0.294 4.934 4.640 -0.000 0.000 0.252 167 D C 0.701 177.041 176.300 0.066 0.000 1.185 167 D CA 2.567 56.597 54.000 0.049 0.000 0.886 167 D CB 1.200 42.028 40.800 0.045 0.000 1.148 167 D HN 0.565 nan 8.370 nan 0.000 0.483 168 G N 2.434 111.260 108.800 0.043 0.000 2.698 168 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.225 168 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.225 168 G C 0.588 175.482 174.900 -0.011 0.000 1.345 168 G CA 0.075 45.194 45.100 0.032 0.000 0.871 168 G HN 0.733 nan 8.290 nan 0.000 0.540 169 A N -0.696 122.067 122.820 -0.095 0.000 2.252 169 A HA 0.527 4.847 4.320 -0.000 0.000 0.207 169 A C 0.625 178.031 177.584 -0.297 0.000 1.194 169 A CA 1.061 52.973 52.037 -0.208 0.000 0.809 169 A CB -0.331 18.490 19.000 -0.298 0.000 0.814 169 A HN 0.754 nan 8.150 nan 0.000 0.482 170 Y N -2.502 117.799 120.300 0.002 0.000 2.549 170 Y HA 0.551 5.101 4.550 -0.000 0.000 0.339 170 Y C -0.073 175.824 175.900 -0.004 0.000 1.053 170 Y CA -1.103 56.992 58.100 -0.007 0.000 1.105 170 Y CB 2.106 40.570 38.460 0.006 0.000 1.258 170 Y HN -0.148 nan 8.280 nan 0.000 0.478 171 V N 1.421 121.454 119.914 0.197 0.000 2.540 171 V HA 0.335 4.455 4.120 -0.000 0.000 0.302 171 V C -0.376 175.759 176.094 0.068 0.000 1.035 171 V CA -0.776 61.583 62.300 0.099 0.000 0.873 171 V CB 2.092 33.954 31.823 0.065 0.000 0.992 171 V HN 0.818 nan 8.190 nan 0.000 0.428 172 T N 6.300 120.883 114.554 0.048 0.000 2.767 172 T HA 0.676 5.026 4.350 -0.000 0.000 0.284 172 T C -0.651 174.062 174.700 0.020 0.000 0.973 172 T CA -0.569 61.545 62.100 0.023 0.000 0.996 172 T CB 0.522 69.403 68.868 0.022 0.000 0.927 172 T HN 0.488 nan 8.240 nan 0.000 0.456 173 L N 1.948 123.177 121.223 0.009 0.000 2.303 173 L HA 0.746 5.085 4.340 -0.000 0.000 0.266 173 L C -0.168 176.704 176.870 0.003 0.000 1.011 173 L CA -1.460 53.387 54.840 0.012 0.000 0.818 173 L CB 1.247 43.313 42.059 0.013 0.000 1.326 173 L HN 0.780 nan 8.230 nan 0.000 0.435 174 R N 1.136 121.638 120.500 0.004 0.000 2.246 174 R HA 0.657 4.997 4.340 -0.000 0.000 0.332 174 R C -0.924 175.349 176.300 -0.046 0.000 0.974 174 R CA -0.339 55.755 56.100 -0.010 0.000 0.837 174 R CB 0.600 30.904 30.300 0.007 0.000 1.145 174 R HN 0.739 nan 8.270 nan 0.000 0.467 175 L N 3.464 124.653 121.223 -0.057 0.000 2.468 175 L HA 0.328 4.668 4.340 -0.000 0.000 0.254 175 L C 1.593 178.372 176.870 -0.151 0.000 1.171 175 L CA -0.934 53.852 54.840 -0.090 0.000 0.809 175 L CB 0.576 42.599 42.059 -0.059 0.000 1.155 175 L HN 0.619 nan 8.230 nan 0.000 0.473 176 R N 0.599 120.978 120.500 -0.201 0.000 2.096 176 R HA -0.120 4.220 4.340 -0.000 0.000 0.235 176 R C 2.227 178.452 176.300 -0.125 0.000 1.127 176 R CA 1.616 57.570 56.100 -0.243 0.000 0.968 176 R CB -0.774 29.394 30.300 -0.219 0.000 0.861 176 R HN 0.836 nan 8.270 nan 0.000 0.440 177 S N -0.969 114.682 115.700 -0.081 0.000 2.537 177 S HA -0.021 4.449 4.470 -0.000 0.000 0.240 177 S C 1.464 176.042 174.600 -0.038 0.000 0.981 177 S CA 1.127 59.300 58.200 -0.045 0.000 0.948 177 S CB -0.075 63.106 63.200 -0.031 0.000 0.759 177 S HN 0.518 nan 8.310 nan 0.000 0.531 178 G N 0.767 109.537 108.800 -0.050 0.000 2.234 178 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.260 178 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.260 178 G C -0.089 174.798 174.900 -0.022 0.000 0.987 178 G CA 0.327 45.408 45.100 -0.032 0.000 0.625 178 G HN 0.794 nan 8.290 nan 0.000 0.532 179 E N 0.420 120.606 120.200 -0.023 0.000 2.415 179 E HA 0.455 4.805 4.350 -0.000 0.000 0.262 179 E C 0.381 176.973 176.600 -0.013 0.000 1.038 179 E CA -0.124 56.268 56.400 -0.014 0.000 0.921 179 E CB 0.135 29.828 29.700 -0.011 0.000 0.950 179 E HN 0.359 nan 8.360 nan 0.000 0.438 180 M N 4.327 123.924 119.600 -0.005 0.000 2.043 180 M HA 0.310 4.790 4.480 -0.000 0.000 0.322 180 M C -0.405 175.896 176.300 0.002 0.000 0.962 180 M CA -0.470 54.829 55.300 -0.002 0.000 0.927 180 M CB 1.625 34.227 32.600 0.003 0.000 1.466 180 M HN 0.361 nan 8.290 nan 0.000 0.412 181 R N 2.280 122.779 120.500 -0.002 0.000 2.711 181 R HA 0.531 4.871 4.340 -0.000 0.000 0.284 181 R C -1.005 175.283 176.300 -0.021 0.000 0.968 181 R CA -0.599 55.502 56.100 0.002 0.000 0.924 181 R CB 1.782 32.084 30.300 0.003 0.000 1.162 181 R HN 0.490 nan 8.270 nan 0.000 0.465 182 K N 1.718 122.094 120.400 -0.040 0.000 2.144 182 K HA 0.465 4.785 4.320 -0.000 0.000 0.270 182 K C -0.983 175.478 176.600 -0.232 0.000 1.005 182 K CA -0.664 55.556 56.287 -0.113 0.000 0.932 182 K CB 1.932 34.326 32.500 -0.176 0.000 1.021 182 K HN 0.254 nan 8.250 nan 0.000 0.462 183 V N 1.012 120.829 119.914 -0.162 0.000 3.165 183 V HA 0.075 4.195 4.120 -0.000 0.000 0.309 183 V C 0.362 176.501 176.094 0.073 0.000 1.267 183 V CA -0.555 61.644 62.300 -0.168 0.000 1.067 183 V CB 2.112 33.881 31.823 -0.090 0.000 1.082 183 V HN 0.812 nan 8.190 nan 0.000 0.451 184 E N 1.710 121.938 120.200 0.046 0.000 2.331 184 E HA -0.074 4.276 4.350 -0.000 0.000 0.199 184 E C 1.169 177.809 176.600 0.066 0.000 1.008 184 E CA 1.098 57.571 56.400 0.123 0.000 0.843 184 E CB -0.364 29.346 29.700 0.017 0.000 0.761 184 E HN 1.218 nan 8.360 nan 0.000 0.507 185 A N 1.778 124.638 122.820 0.067 0.000 2.745 185 A HA -0.228 4.092 4.320 -0.000 0.000 0.296 185 A C 0.434 178.015 177.584 -0.006 0.000 1.500 185 A CA 1.356 53.414 52.037 0.035 0.000 0.766 185 A CB -1.593 17.437 19.000 0.050 0.000 1.030 185 A HN 0.268 nan 8.150 nan 0.000 0.489 186 D N -2.384 118.012 120.400 -0.005 0.000 3.333 186 D HA 0.216 4.856 4.640 -0.000 0.000 0.281 186 D C -0.633 175.662 176.300 -0.007 0.000 1.578 186 D CA 0.714 54.704 54.000 -0.016 0.000 0.857 186 D CB -0.252 40.525 40.800 -0.039 0.000 1.603 186 D HN 0.960 nan 8.370 nan 0.000 0.508 187 C N 0.808 120.108 119.300 0.001 0.000 2.481 187 C HA 0.785 5.245 4.460 -0.000 0.000 0.324 187 C C 0.564 175.562 174.990 0.013 0.000 1.170 187 C CA -1.459 57.561 59.018 0.004 0.000 1.361 187 C CB 0.758 28.495 27.740 -0.004 0.000 1.977 187 C HN 0.033 nan 8.230 nan 0.000 0.459 188 R N 1.135 121.646 120.500 0.019 0.000 2.924 188 R HA 0.445 4.785 4.340 -0.000 0.000 0.272 188 R C 0.982 177.302 176.300 0.033 0.000 1.012 188 R CA 0.923 57.039 56.100 0.027 0.000 1.171 188 R CB 0.150 30.469 30.300 0.031 0.000 1.086 188 R HN 1.013 nan 8.270 nan 0.000 0.489 189 A N -1.154 121.691 122.820 0.042 0.000 1.704 189 A HA 0.235 4.555 4.320 -0.000 0.000 0.205 189 A C -0.636 176.995 177.584 0.078 0.000 1.837 189 A CA 0.474 52.546 52.037 0.058 0.000 1.364 189 A CB -0.223 18.815 19.000 0.064 0.000 1.377 189 A HN 0.687 nan 8.150 nan 0.000 0.390 190 T N 0.907 115.508 114.554 0.080 0.000 0.542 190 T HA -0.044 4.306 4.350 -0.000 0.000 0.774 190 T C -0.569 174.252 174.700 0.200 0.000 0.992 190 T CA 0.268 62.440 62.100 0.120 0.000 4.076 190 T CB -0.885 68.012 68.868 0.049 0.000 2.303 190 T HN 0.642 nan 8.240 nan 0.000 0.398 191 L N 1.940 123.263 121.223 0.167 0.000 2.379 191 L HA 0.775 5.115 4.340 -0.000 0.000 0.269 191 L C 1.365 178.278 176.870 0.073 0.000 1.084 191 L CA 1.133 56.039 54.840 0.111 0.000 0.802 191 L CB 0.431 42.528 42.059 0.063 0.000 1.175 191 L HN 1.750 nan 8.230 nan 0.000 0.448 192 G N 2.047 110.841 108.800 -0.011 0.000 3.019 192 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.686 192 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.686 192 G C -0.410 174.325 174.900 -0.275 0.000 1.056 192 G CA -0.844 44.189 45.100 -0.111 0.000 0.774 192 G HN 0.653 nan 8.290 nan 0.000 0.583 193 E N -0.020 120.056 120.200 -0.207 0.000 2.437 193 E HA 0.305 4.655 4.350 -0.000 0.000 0.263 193 E C 1.020 177.429 176.600 -0.318 0.000 1.030 193 E CA -0.160 56.133 56.400 -0.178 0.000 0.934 193 E CB 0.910 30.532 29.700 -0.130 0.000 0.943 193 E HN 1.347 nan 8.360 nan 0.000 0.444 194 V N 3.298 123.084 119.914 -0.213 0.000 2.529 194 V HA 0.250 4.370 4.120 -0.000 0.000 0.292 194 V C 1.051 177.123 176.094 -0.038 0.000 1.028 194 V CA 0.624 62.854 62.300 -0.116 0.000 1.074 194 V CB 0.155 32.056 31.823 0.130 0.000 0.958 194 V HN 0.723 nan 8.190 nan 0.000 0.481 195 G N 5.056 113.841 108.800 -0.026 0.000 2.413 195 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.300 195 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.300 195 G C 0.677 175.576 174.900 -0.003 0.000 1.370 195 G CA 0.763 45.852 45.100 -0.017 0.000 1.110 195 G HN 1.368 nan 8.290 nan 0.000 0.596 196 N N -2.881 115.816 118.700 -0.004 0.000 3.667 196 N HA -0.357 4.383 4.740 -0.000 0.000 0.216 196 N C 1.636 177.157 175.510 0.018 0.000 0.363 196 N CA 2.830 55.880 53.050 -0.000 0.000 2.308 196 N CB -1.330 37.146 38.487 -0.019 0.000 1.474 196 N HN 2.092 nan 8.380 nan 0.000 0.359 197 A N -0.001 122.841 122.820 0.037 0.000 1.467 197 A HA -0.321 3.999 4.320 -0.000 0.000 0.224 197 A C 0.194 177.829 177.584 0.086 0.000 0.419 197 A CA 2.541 54.613 52.037 0.058 0.000 1.100 197 A CB -2.338 16.680 19.000 0.030 0.000 1.463 197 A HN 0.934 nan 8.150 nan 0.000 0.719 198 E N 0.313 120.550 120.200 0.063 0.000 1.774 198 E HA 0.364 4.713 4.350 -0.000 0.000 0.265 198 E C 0.270 176.936 176.600 0.110 0.000 1.207 198 E CA 0.720 57.156 56.400 0.060 0.000 1.054 198 E CB -0.340 29.376 29.700 0.026 0.000 1.074 198 E HN 1.058 nan 8.360 nan 0.000 0.433 199 H N 3.148 122.218 119.070 -0.001 0.000 3.672 199 H HA 0.109 4.665 4.556 -0.000 0.000 0.244 199 H C 1.258 176.593 175.328 0.012 0.000 1.046 199 H CA 0.433 56.480 56.048 -0.001 0.000 1.111 199 H CB 0.102 29.867 29.762 0.005 0.000 1.280 199 H HN 0.441 nan 8.280 nan 0.000 0.754 200 M N 0.607 120.205 119.600 -0.003 0.000 2.618 200 M HA 0.244 4.724 4.480 -0.000 0.000 0.240 200 M C 0.335 176.598 176.300 -0.062 0.000 1.123 200 M CA 0.752 56.020 55.300 -0.054 0.000 1.060 200 M CB 0.258 32.883 32.600 0.043 0.000 1.535 200 M HN 0.149 nan 8.290 nan 0.000 0.507 201 L N 1.409 122.602 121.223 -0.051 0.000 2.509 201 L HA 0.148 4.488 4.340 -0.000 0.000 0.222 201 L C 1.253 178.091 176.870 -0.052 0.000 1.123 201 L CA -0.050 54.769 54.840 -0.035 0.000 0.856 201 L CB -0.606 41.445 42.059 -0.012 0.000 0.985 201 L HN 0.476 nan 8.230 nan 0.000 0.456 202 R N 0.199 120.639 120.500 -0.100 0.000 2.537 202 R HA 0.095 4.435 4.340 -0.000 0.000 0.280 202 R C 0.426 176.684 176.300 -0.069 0.000 1.058 202 R CA -0.072 55.974 56.100 -0.089 0.000 1.057 202 R CB 1.106 31.320 30.300 -0.142 0.000 0.973 202 R HN -0.141 nan 8.270 nan 0.000 0.438 203 V N 4.931 124.826 119.914 -0.032 0.000 3.578 203 V HA 0.063 4.183 4.120 -0.000 0.000 0.290 203 V C 1.352 177.430 176.094 -0.026 0.000 1.376 203 V CA 0.380 62.666 62.300 -0.023 0.000 1.083 203 V CB -0.855 30.971 31.823 0.006 0.000 0.911 203 V HN 1.057 nan 8.190 nan 0.000 0.433 204 L N -0.075 121.137 121.223 -0.018 0.000 3.683 204 L HA -0.373 3.967 4.340 -0.000 0.000 0.053 204 L C 1.732 178.590 176.870 -0.020 0.000 4.276 204 L CA 1.542 56.370 54.840 -0.020 0.000 0.727 204 L CB -2.086 39.939 42.059 -0.058 0.000 3.467 204 L HN 0.497 nan 8.230 nan 0.000 0.839 205 G N -0.175 108.601 108.800 -0.041 0.000 2.612 205 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.200 205 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.200 205 G C 0.010 174.877 174.900 -0.054 0.000 1.053 205 G CA 0.520 45.613 45.100 -0.012 0.000 0.707 205 G HN 0.783 nan 8.290 nan 0.000 0.497 206 K N -0.320 120.011 120.400 -0.115 0.000 2.372 206 K HA 0.893 5.213 4.320 -0.000 0.000 0.251 206 K C 1.280 177.767 176.600 -0.189 0.000 1.055 206 K CA 0.025 56.228 56.287 -0.141 0.000 0.879 206 K CB 1.409 33.813 32.500 -0.159 0.000 1.384 206 K HN 0.662 nan 8.250 nan 0.000 0.465 207 A N 0.512 123.229 122.820 -0.171 0.000 1.872 207 A HA 0.034 4.354 4.320 -0.000 0.000 0.214 207 A C 2.127 179.561 177.584 -0.250 0.000 1.187 207 A CA 1.791 53.729 52.037 -0.166 0.000 0.614 207 A CB -1.534 17.400 19.000 -0.110 0.000 0.826 207 A HN 0.880 nan 8.150 nan 0.000 0.442 208 G N -0.428 108.182 108.800 -0.316 0.000 2.462 208 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.220 208 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.220 208 G C 1.577 175.923 174.900 -0.924 0.000 1.121 208 G CA 1.340 46.176 45.100 -0.440 0.000 0.758 208 G HN 0.796 nan 8.290 nan 0.000 0.559 209 A N 0.696 122.868 122.820 -1.080 0.000 2.015 209 A HA 0.401 4.721 4.320 -0.000 0.000 0.219 209 A C 2.682 179.872 177.584 -0.656 0.000 1.163 209 A CA 1.923 53.120 52.037 -1.399 0.000 0.646 209 A CB -0.387 18.229 19.000 -0.640 0.000 0.806 209 A HN 0.640 nan 8.150 nan 0.000 0.448 210 A N -0.459 122.145 122.820 -0.360 0.000 1.903 210 A HA 0.004 4.324 4.320 -0.000 0.000 0.213 210 A C 2.192 179.740 177.584 -0.061 0.000 1.185 210 A CA 0.847 52.803 52.037 -0.135 0.000 0.628 210 A CB -0.319 18.624 19.000 -0.096 0.000 0.830 210 A HN 0.347 nan 8.150 nan 0.000 0.446 211 R N -0.222 120.219 120.500 -0.098 0.000 2.082 211 R HA -0.189 4.151 4.340 -0.000 0.000 0.234 211 R C 1.801 178.185 176.300 0.139 0.000 1.136 211 R CA 1.702 57.810 56.100 0.014 0.000 0.935 211 R CB -1.352 28.948 30.300 0.001 0.000 0.842 211 R HN 0.926 nan 8.270 nan 0.000 0.430 212 W N 2.023 123.357 121.300 0.056 0.000 3.109 212 W HA 0.136 4.796 4.660 -0.000 0.000 0.242 212 W C 0.829 177.387 176.519 0.065 0.000 1.318 212 W CA -0.791 56.595 57.345 0.069 0.000 1.491 212 W CB -0.749 28.747 29.460 0.061 0.000 1.120 212 W HN -0.086 nan 8.180 nan 0.000 0.715 213 R N 0.069 120.786 120.500 0.362 0.000 1.805 213 R HA 0.567 4.907 4.340 -0.000 0.000 0.126 213 R C 1.580 177.995 176.300 0.192 0.000 2.041 213 R CA 0.915 57.172 56.100 0.262 0.000 1.762 213 R CB -0.552 29.867 30.300 0.198 0.000 1.390 213 R HN 0.029 nan 8.270 nan 0.000 0.488 214 G N -0.406 108.480 108.800 0.143 0.000 4.530 214 G HA2 0.260 4.220 3.960 -0.000 0.000 0.284 214 G HA3 0.260 4.220 3.960 -0.000 0.000 0.284 214 G C -1.238 173.723 174.900 0.103 0.000 1.008 214 G CA -0.202 44.970 45.100 0.120 0.000 0.770 214 G HN 0.122 nan 8.290 nan 0.000 0.424 215 V N 2.405 122.372 119.914 0.090 0.000 2.350 215 V HA 0.473 4.593 4.120 -0.000 0.000 0.276 215 V C -0.093 176.049 176.094 0.080 0.000 1.028 215 V CA -1.104 61.247 62.300 0.084 0.000 0.860 215 V CB 1.116 32.969 31.823 0.050 0.000 0.990 215 V HN 0.202 nan 8.190 nan 0.000 0.453 216 R N 4.622 125.192 120.500 0.117 0.000 2.459 216 R HA 0.416 4.756 4.340 -0.000 0.000 0.281 216 R C -2.387 173.995 176.300 0.136 0.000 1.050 216 R CA -2.043 54.125 56.100 0.114 0.000 1.055 216 R CB 0.470 30.838 30.300 0.114 0.000 1.045 216 R HN 0.377 nan 8.270 nan 0.000 0.495 217 P HA -0.048 nan 4.420 nan 0.000 0.273 217 P C -0.504 176.862 177.300 0.110 0.000 1.237 217 P CA 0.513 63.648 63.100 0.057 0.000 0.813 217 P CB 0.404 32.131 31.700 0.045 0.000 0.930 218 T N -0.623 113.940 114.554 0.015 0.000 2.921 218 T HA 0.417 4.767 4.350 -0.000 0.000 0.297 218 T C -0.862 173.854 174.700 0.027 0.000 1.013 218 T CA -0.513 61.582 62.100 -0.008 0.000 0.990 218 T CB 1.041 69.750 68.868 -0.266 0.000 1.023 218 T HN -0.011 nan 8.240 nan 0.000 0.447 219 V N 3.862 123.824 119.914 0.079 0.000 2.347 219 V HA 0.438 4.558 4.120 -0.000 0.000 0.280 219 V C 0.232 176.337 176.094 0.018 0.000 1.021 219 V CA -1.088 61.235 62.300 0.038 0.000 0.847 219 V CB 0.987 32.833 31.823 0.038 0.000 0.990 219 V HN 0.724 nan 8.190 nan 0.000 0.444 220 R N 2.949 123.441 120.500 -0.013 0.000 2.490 220 R HA 0.393 4.733 4.340 -0.000 0.000 0.280 220 R C 1.637 177.848 176.300 -0.150 0.000 1.077 220 R CA 0.318 56.395 56.100 -0.037 0.000 1.065 220 R CB 0.362 30.664 30.300 0.002 0.000 1.003 220 R HN 0.818 nan 8.270 nan 0.000 0.470 221 G N 0.354 108.929 108.800 -0.376 0.000 2.469 221 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.220 221 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.220 221 G C 1.331 175.999 174.900 -0.386 0.000 1.136 221 G CA 1.500 46.058 45.100 -0.903 0.000 0.759 221 G HN 0.641 nan 8.290 nan 0.000 0.562 222 T N 0.663 115.083 114.554 -0.224 0.000 2.929 222 T HA 0.128 4.478 4.350 -0.000 0.000 0.271 222 T C 2.358 176.977 174.700 -0.134 0.000 1.085 222 T CA 1.742 63.710 62.100 -0.221 0.000 1.125 222 T CB -0.345 68.410 68.868 -0.189 0.000 0.874 222 T HN 0.324 nan 8.240 nan 0.000 0.494 223 A N 0.699 123.456 122.820 -0.105 0.000 2.238 223 A HA 0.403 4.723 4.320 -0.000 0.000 0.208 223 A C 1.210 178.756 177.584 -0.063 0.000 1.177 223 A CA 0.231 52.229 52.037 -0.066 0.000 0.804 223 A CB -0.437 18.537 19.000 -0.043 0.000 0.823 223 A HN 0.765 nan 8.150 nan 0.000 0.482 224 M N -2.354 117.197 119.600 -0.082 0.000 2.758 224 M HA 0.546 5.026 4.480 -0.000 0.000 0.281 224 M C -0.956 175.312 176.300 -0.054 0.000 1.082 224 M CA -0.933 54.334 55.300 -0.056 0.000 0.866 224 M CB 0.438 33.013 32.600 -0.042 0.000 1.662 224 M HN -0.033 nan 8.290 nan 0.000 0.515 225 N N -0.116 118.563 118.700 -0.036 0.000 2.443 225 N HA 0.439 5.179 4.740 -0.000 0.000 0.293 225 N C -2.383 173.111 175.510 -0.027 0.000 1.159 225 N CA -1.277 51.752 53.050 -0.034 0.000 0.904 225 N CB 1.274 39.743 38.487 -0.029 0.000 1.214 225 N HN 0.329 nan 8.380 nan 0.000 0.513 226 P HA -0.293 nan 4.420 nan 0.000 0.210 226 P C 1.203 178.485 177.300 -0.030 0.000 1.151 226 P CA 1.740 64.825 63.100 -0.024 0.000 0.949 226 P CB -0.068 31.617 31.700 -0.026 0.000 0.786 227 V N -0.251 119.644 119.914 -0.032 0.000 2.265 227 V HA -0.378 3.742 4.120 -0.000 0.000 0.260 227 V C 1.906 177.964 176.094 -0.059 0.000 1.084 227 V CA 2.718 64.994 62.300 -0.040 0.000 1.086 227 V CB -2.089 29.714 31.823 -0.033 0.000 0.704 227 V HN 0.132 nan 8.190 nan 0.000 0.457 228 D N -1.052 119.318 120.400 -0.050 0.000 2.091 228 D HA -0.036 4.604 4.640 -0.000 0.000 0.199 228 D C 1.107 177.354 176.300 -0.089 0.000 0.980 228 D CA 1.808 55.770 54.000 -0.064 0.000 0.831 228 D CB -0.169 40.611 40.800 -0.033 0.000 0.987 228 D HN 0.686 nan 8.370 nan 0.000 0.460 229 H N -0.781 118.190 119.070 -0.165 0.000 2.771 229 H HA 0.193 4.749 4.556 -0.000 0.000 0.361 229 H C -2.163 173.060 175.328 -0.176 0.000 1.108 229 H CA -1.771 54.147 56.048 -0.217 0.000 1.201 229 H CB 2.596 32.237 29.762 -0.202 0.000 1.681 229 H HN -0.325 nan 8.280 nan 0.000 0.534 230 P HA -0.123 nan 4.420 nan 0.000 0.219 230 P C 0.708 178.133 177.300 0.209 0.000 1.144 230 P CA 1.484 64.591 63.100 0.012 0.000 0.806 230 P CB 0.142 31.774 31.700 -0.113 0.000 0.771 231 H N -1.699 117.539 119.070 0.279 0.000 2.355 231 H HA 0.135 4.691 4.556 -0.000 0.000 0.303 231 H C 1.303 176.487 175.328 -0.240 0.000 1.061 231 H CA 0.139 56.098 56.048 -0.149 0.000 1.368 231 H CB -0.630 28.898 29.762 -0.389 0.000 1.412 231 H HN 0.038 nan 8.280 nan 0.000 0.523 232 G N 2.068 110.846 108.800 -0.036 0.000 2.044 232 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.247 232 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.247 232 G C 0.795 175.627 174.900 -0.113 0.000 0.755 232 G CA 0.390 45.444 45.100 -0.077 0.000 1.021 232 G HN 0.547 nan 8.290 nan 0.000 0.384 233 G N 0.127 108.817 108.800 -0.183 0.000 2.794 233 G HA2 0.510 4.470 3.960 -0.000 0.000 0.249 233 G HA3 0.510 4.470 3.960 -0.000 0.000 0.249 233 G C 1.076 175.915 174.900 -0.101 0.000 1.236 233 G CA 0.289 45.279 45.100 -0.183 0.000 0.880 233 G HN 0.945 nan 8.290 nan 0.000 0.586 234 G N -1.157 107.596 108.800 -0.080 0.000 3.182 234 G HA2 0.404 4.364 3.960 -0.000 0.000 0.167 234 G HA3 0.404 4.364 3.960 -0.000 0.000 0.167 234 G C -0.433 174.445 174.900 -0.037 0.000 1.537 234 G CA -0.324 44.746 45.100 -0.050 0.000 1.046 234 G HN 0.519 nan 8.290 nan 0.000 0.580 235 E N 0.570 120.754 120.200 -0.026 0.000 1.932 235 E HA 0.477 4.827 4.350 -0.000 0.000 0.275 235 E C 0.306 176.896 176.600 -0.015 0.000 1.159 235 E CA 0.847 57.236 56.400 -0.019 0.000 0.905 235 E CB 0.146 29.837 29.700 -0.015 0.000 1.059 235 E HN 1.059 nan 8.360 nan 0.000 0.400 236 G N 3.758 112.549 108.800 -0.016 0.000 3.026 236 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.252 236 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.252 236 G C 0.499 175.394 174.900 -0.007 0.000 1.070 236 G CA -0.064 45.030 45.100 -0.010 0.000 1.183 236 G HN 0.596 nan 8.290 nan 0.000 0.571 237 R N -0.356 120.138 120.500 -0.011 0.000 3.596 237 R HA -0.376 3.964 4.340 -0.000 0.000 0.259 237 R C 1.247 177.546 176.300 -0.001 0.000 0.674 237 R CA 2.062 58.160 56.100 -0.004 0.000 1.213 237 R CB -1.391 28.913 30.300 0.008 0.000 0.823 237 R HN 1.506 nan 8.270 nan 0.000 0.604 238 N N -2.090 116.625 118.700 0.026 0.000 6.750 238 N HA -0.163 4.577 4.740 -0.000 0.000 0.412 238 N C -0.429 175.151 175.510 0.117 0.000 0.937 238 N CA 1.677 54.755 53.050 0.046 0.000 1.334 238 N CB -0.540 37.950 38.487 0.004 0.000 0.815 238 N HN 0.375 nan 8.380 nan 0.000 0.330 239 F N -1.993 117.917 119.950 -0.068 0.000 4.352 239 F HA 0.499 5.026 4.527 -0.000 0.000 0.332 239 F C 0.781 176.528 175.800 -0.089 0.000 0.995 239 F CA 1.113 59.056 58.000 -0.096 0.000 0.821 239 F CB 0.058 38.988 39.000 -0.116 0.000 1.876 239 F HN 0.961 nan 8.300 nan 0.000 0.496 240 G N 2.049 111.112 108.800 0.439 0.000 2.148 240 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.157 240 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.157 240 G C -0.804 174.142 174.900 0.077 0.000 1.012 240 G CA -0.193 44.999 45.100 0.153 0.000 0.677 240 G HN 0.395 nan 8.290 nan 0.000 0.506 241 K N 1.049 121.572 120.400 0.205 0.000 2.376 241 K HA 0.412 4.732 4.320 -0.000 0.000 0.257 241 K C -0.309 176.413 176.600 0.204 0.000 0.939 241 K CA -1.104 55.236 56.287 0.088 0.000 0.809 241 K CB 1.210 33.728 32.500 0.030 0.000 1.121 241 K HN 0.255 nan 8.250 nan 0.000 0.425 242 H N 2.820 121.996 119.070 0.176 0.000 3.192 242 H HA -0.015 4.541 4.556 -0.000 0.000 0.295 242 H C -2.151 173.322 175.328 0.243 0.000 0.943 242 H CA -1.032 55.109 56.048 0.156 0.000 1.416 242 H CB -0.349 29.479 29.762 0.110 0.000 1.434 242 H HN 0.255 nan 8.280 nan 0.000 0.565 243 P HA 0.062 nan 4.420 nan 0.000 0.268 243 P C -0.337 177.219 177.300 0.427 0.000 1.205 243 P CA 0.024 63.400 63.100 0.460 0.000 0.771 243 P CB 0.839 32.694 31.700 0.257 0.000 0.858 244 V N -1.245 118.979 119.914 0.518 0.000 3.230 244 V HA 0.695 4.815 4.120 -0.000 0.000 0.302 244 V C -0.158 176.006 176.094 0.117 0.000 1.421 244 V CA -0.919 61.525 62.300 0.240 0.000 1.065 244 V CB 1.233 33.161 31.823 0.175 0.000 1.097 244 V HN 0.608 nan 8.190 nan 0.000 0.460 245 T N -2.199 112.411 114.554 0.093 0.000 2.816 245 T HA 0.542 4.892 4.350 -0.000 0.000 0.282 245 T C -2.126 172.499 174.700 -0.125 0.000 0.993 245 T CA -1.542 60.615 62.100 0.095 0.000 0.994 245 T CB 0.952 69.962 68.868 0.236 0.000 1.025 245 T HN 0.680 nan 8.240 nan 0.000 0.529 246 P HA 0.115 nan 4.420 nan 0.000 0.288 246 P C -0.506 176.174 177.300 -1.034 0.000 1.448 246 P CA 0.484 62.958 63.100 -1.044 0.000 0.764 246 P CB -0.357 30.615 31.700 -1.214 0.000 1.472 247 W N -1.309 119.857 121.300 -0.223 0.000 0.964 247 W HA 0.299 4.959 4.660 -0.000 0.000 0.236 247 W C 0.425 176.891 176.519 -0.089 0.000 0.808 247 W CA -0.497 56.769 57.345 -0.130 0.000 1.603 247 W CB -0.063 29.344 29.460 -0.087 0.000 0.931 247 W HN 0.054 nan 8.180 nan 0.000 0.416 248 G N 2.249 111.071 108.800 0.038 0.000 2.372 248 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.290 248 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.290 248 G C -0.687 174.267 174.900 0.089 0.000 0.965 248 G CA 0.511 45.644 45.100 0.055 0.000 1.263 248 G HN 0.092 nan 8.290 nan 0.000 0.498 249 V N 1.572 121.547 119.914 0.102 0.000 2.577 249 V HA 0.361 4.481 4.120 -0.000 0.000 0.303 249 V C 0.350 176.500 176.094 0.093 0.000 1.042 249 V CA -1.435 60.918 62.300 0.089 0.000 0.872 249 V CB 1.972 33.846 31.823 0.085 0.000 0.998 249 V HN 0.535 nan 8.190 nan 0.000 0.423 250 Q N 2.338 122.183 119.800 0.075 0.000 2.362 250 Q HA -0.013 4.327 4.340 -0.000 0.000 0.305 250 Q C 0.950 176.996 176.000 0.078 0.000 1.120 250 Q CA 0.381 56.228 55.803 0.074 0.000 1.011 250 Q CB 0.356 29.117 28.738 0.039 0.000 1.048 250 Q HN 0.816 nan 8.270 nan 0.000 0.386 251 T N 2.575 117.193 114.554 0.106 0.000 2.735 251 T HA -0.055 4.295 4.350 -0.000 0.000 0.256 251 T C 0.314 175.058 174.700 0.073 0.000 1.042 251 T CA 0.869 63.029 62.100 0.100 0.000 1.147 251 T CB 0.230 69.180 68.868 0.136 0.000 0.865 251 T HN 0.407 nan 8.240 nan 0.000 0.421 252 K N 1.403 121.846 120.400 0.071 0.000 2.262 252 K HA 0.446 4.766 4.320 -0.000 0.000 0.288 252 K C 0.754 177.372 176.600 0.031 0.000 1.090 252 K CA 0.214 56.529 56.287 0.046 0.000 0.918 252 K CB 0.818 33.343 32.500 0.042 0.000 1.139 252 K HN 0.432 nan 8.250 nan 0.000 0.462 253 G N 2.504 111.318 108.800 0.024 0.000 3.031 253 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.198 253 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.198 253 G C -0.308 174.598 174.900 0.011 0.000 1.242 253 G CA -0.703 44.404 45.100 0.013 0.000 0.878 253 G HN 0.370 nan 8.290 nan 0.000 0.493 254 K N 1.519 121.928 120.400 0.015 0.000 2.451 254 K HA 0.296 4.616 4.320 -0.000 0.000 0.280 254 K C 1.125 177.730 176.600 0.009 0.000 1.020 254 K CA 0.113 56.407 56.287 0.011 0.000 1.008 254 K CB 1.509 34.019 32.500 0.016 0.000 0.917 254 K HN 0.275 nan 8.250 nan 0.000 0.478 255 K N 0.598 120.999 120.400 0.002 0.000 2.031 255 K HA -0.116 4.204 4.320 -0.000 0.000 0.205 255 K C 0.763 177.362 176.600 -0.002 0.000 1.049 255 K CA 1.771 58.058 56.287 -0.000 0.000 0.939 255 K CB -0.260 32.237 32.500 -0.005 0.000 0.717 255 K HN 0.965 nan 8.250 nan 0.000 0.438 256 T N -1.718 112.832 114.554 -0.006 0.000 5.221 256 T HA -0.292 4.058 4.350 -0.000 0.000 0.299 256 T C -0.127 174.564 174.700 -0.015 0.000 1.489 256 T CA 1.103 63.196 62.100 -0.011 0.000 2.593 256 T CB -1.889 66.973 68.868 -0.009 0.000 1.859 256 T HN 0.365 nan 8.240 nan 0.000 0.982 257 R N 0.568 121.060 120.500 -0.014 0.000 2.198 257 R HA 0.546 4.886 4.340 -0.000 0.000 0.339 257 R C -0.762 175.525 176.300 -0.022 0.000 1.020 257 R CA -0.171 55.919 56.100 -0.017 0.000 0.864 257 R CB 0.693 30.983 30.300 -0.015 0.000 1.105 257 R HN 0.264 nan 8.270 nan 0.000 0.463 258 S N 4.247 119.932 115.700 -0.025 0.000 2.112 258 S HA 0.164 4.634 4.470 -0.000 0.000 0.151 258 S C -0.024 174.557 174.600 -0.030 0.000 1.723 258 S CA -0.699 57.485 58.200 -0.028 0.000 1.263 258 S CB 0.322 63.505 63.200 -0.028 0.000 1.194 258 S HN 0.687 nan 8.310 nan 0.000 0.419 259 N N 2.302 120.982 118.700 -0.033 0.000 2.433 259 N HA 0.137 4.877 4.740 -0.000 0.000 0.213 259 N C 1.043 176.524 175.510 -0.049 0.000 1.032 259 N CA 0.606 53.633 53.050 -0.038 0.000 1.047 259 N CB 0.074 38.540 38.487 -0.036 0.000 1.293 259 N HN 0.496 nan 8.380 nan 0.000 0.524 260 K N -0.291 120.072 120.400 -0.062 0.000 3.575 260 K HA -0.251 4.069 4.320 -0.000 0.000 0.272 260 K C 1.485 178.023 176.600 -0.102 0.000 1.019 260 K CA 1.386 57.628 56.287 -0.076 0.000 1.123 260 K CB -0.906 31.560 32.500 -0.057 0.000 1.364 260 K HN 0.223 nan 8.250 nan 0.000 0.482 261 R N 0.656 121.099 120.500 -0.096 0.000 2.062 261 R HA -0.057 4.283 4.340 -0.000 0.000 0.229 261 R C 1.836 178.008 176.300 -0.213 0.000 1.128 261 R CA 2.155 58.183 56.100 -0.119 0.000 0.960 261 R CB -0.145 30.113 30.300 -0.070 0.000 0.855 261 R HN 0.450 nan 8.270 nan 0.000 0.432 262 T N -2.275 112.173 114.554 -0.177 0.000 3.107 262 T HA 0.072 4.422 4.350 -0.000 0.000 0.249 262 T C 0.714 175.254 174.700 -0.266 0.000 1.096 262 T CA 0.180 62.132 62.100 -0.246 0.000 1.012 262 T CB 0.179 69.039 68.868 -0.013 0.000 0.977 262 T HN 0.084 nan 8.240 nan 0.000 0.527 263 D N 2.207 122.479 120.400 -0.213 0.000 2.218 263 D HA -0.073 4.567 4.640 -0.000 0.000 0.204 263 D C 1.942 178.120 176.300 -0.203 0.000 0.976 263 D CA 1.026 54.932 54.000 -0.157 0.000 0.853 263 D CB -0.152 40.579 40.800 -0.114 0.000 0.939 263 D HN 0.538 nan 8.370 nan 0.000 0.481 264 K N 0.691 120.874 120.400 -0.362 0.000 2.103 264 K HA -0.129 4.191 4.320 -0.000 0.000 0.207 264 K C 1.347 177.801 176.600 -0.244 0.000 1.048 264 K CA 1.210 57.279 56.287 -0.363 0.000 0.930 264 K CB -0.755 31.433 32.500 -0.521 0.000 0.716 264 K HN 0.229 nan 8.250 nan 0.000 0.444 265 F N 0.594 120.473 119.950 -0.118 0.000 2.769 265 F HA 0.279 4.806 4.527 -0.000 0.000 0.304 265 F C 0.133 175.870 175.800 -0.105 0.000 1.158 265 F CA -0.630 57.280 58.000 -0.150 0.000 1.398 265 F CB 0.100 39.014 39.000 -0.143 0.000 1.094 265 F HN -0.143 nan 8.300 nan 0.000 0.553 266 I N 0.721 121.316 120.570 0.042 0.000 2.328 266 I HA 0.122 4.292 4.170 -0.000 0.000 0.287 266 I C 0.639 176.758 176.117 0.003 0.000 1.012 266 I CA -0.416 60.896 61.300 0.020 0.000 1.195 266 I CB 1.632 39.631 38.000 -0.002 0.000 1.350 266 I HN -0.099 nan 8.210 nan 0.000 0.464 267 V N 4.707 124.625 119.914 0.007 0.000 2.581 267 V HA 0.211 4.331 4.120 -0.000 0.000 0.240 267 V C 0.899 176.993 176.094 0.001 0.000 1.054 267 V CA 0.483 62.785 62.300 0.003 0.000 1.076 267 V CB -0.267 31.559 31.823 0.006 0.000 0.748 267 V HN 0.667 nan 8.190 nan 0.000 0.474 268 R N -0.032 120.469 120.500 0.001 0.000 2.574 268 R HA 0.407 4.747 4.340 -0.000 0.000 0.288 268 R C 0.473 176.772 176.300 -0.002 0.000 1.004 268 R CA -0.724 55.376 56.100 -0.000 0.000 0.895 268 R CB 1.978 32.279 30.300 0.002 0.000 1.191 268 R HN 0.096 nan 8.270 nan 0.000 0.444 269 R N 1.800 122.298 120.500 -0.003 0.000 0.912 269 R HA 0.110 4.450 4.340 -0.000 0.000 0.066 269 R C 0.325 176.622 176.300 -0.004 0.000 0.470 269 R CA 0.745 56.842 56.100 -0.004 0.000 2.088 269 R CB -0.035 30.262 30.300 -0.005 0.000 0.483 269 R HN 0.595 nan 8.270 nan 0.000 0.789 270 R N -0.155 120.343 120.500 -0.004 0.000 2.629 270 R HA 0.264 4.604 4.340 -0.000 0.000 0.266 270 R C -1.337 174.962 176.300 -0.002 0.000 1.051 270 R CA -0.211 55.886 56.100 -0.004 0.000 0.895 270 R CB 1.637 31.933 30.300 -0.006 0.000 1.246 270 R HN 0.422 nan 8.270 nan 0.000 0.459 271 S N 0.000 115.699 115.700 -0.001 0.000 2.498 271 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 271 S CA 0.000 58.200 58.200 0.001 0.000 1.107 271 S CB 0.000 63.201 63.200 0.002 0.000 0.593 271 S HN 0.000 nan 8.310 nan 0.000 0.517