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 2qbi_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 0.000 177.604 177.584 0.033 0.000 1.274 1 A CA 0.000 52.056 52.037 0.031 0.000 0.836 1 A CB 0.000 19.016 19.000 0.026 0.000 0.831 2 V N 0.433 120.363 119.914 0.027 0.000 2.256 2 V HA 0.338 4.458 4.120 -0.000 0.000 0.240 2 V C 1.088 177.197 176.094 0.024 0.000 1.036 2 V CA 0.919 63.234 62.300 0.025 0.000 1.008 2 V CB -1.700 30.135 31.823 0.020 0.000 0.648 2 V HN 2.210 nan 8.190 nan 0.000 0.453 3 V N 1.038 120.964 119.914 0.019 0.000 3.550 3 V HA -0.153 3.967 4.120 -0.000 0.000 0.505 3 V C 0.820 176.924 176.094 0.017 0.000 0.682 3 V CA 0.955 63.265 62.300 0.017 0.000 2.053 3 V CB -1.030 30.805 31.823 0.020 0.000 2.480 3 V HN 0.808 nan 8.190 nan 0.000 0.509 4 K N 1.885 122.291 120.400 0.011 0.000 3.073 4 K HA 0.621 4.941 4.320 -0.000 0.000 0.232 4 K C 0.188 176.795 176.600 0.012 0.000 1.135 4 K CA 0.724 57.016 56.287 0.008 0.000 1.428 4 K CB 0.380 32.878 32.500 -0.003 0.000 1.921 4 K HN 0.971 nan 8.250 nan 0.000 0.546 5 C N 1.429 120.731 119.300 0.004 0.000 3.224 5 C HA 0.135 4.595 4.460 -0.000 0.000 0.433 5 C C -1.203 173.785 174.990 -0.003 0.000 0.960 5 C CA -1.280 57.743 59.018 0.008 0.000 1.253 5 C CB 0.920 28.674 27.740 0.023 0.000 1.640 5 C HN 0.464 nan 8.230 nan 0.000 0.591 6 K N 3.295 123.694 120.400 -0.001 0.000 2.491 6 K HA 0.078 4.398 4.320 -0.000 0.000 0.279 6 K C -2.142 174.454 176.600 -0.007 0.000 1.026 6 K CA -0.676 55.607 56.287 -0.006 0.000 1.070 6 K CB 0.511 33.010 32.500 -0.002 0.000 0.887 6 K HN 0.346 nan 8.250 nan 0.000 0.481 7 P HA -0.019 nan 4.420 nan 0.000 0.246 7 P C 0.640 177.938 177.300 -0.004 0.000 1.675 7 P CA 0.367 63.456 63.100 -0.018 0.000 0.908 7 P CB -0.348 31.330 31.700 -0.036 0.000 1.890 8 T N -3.364 111.193 114.554 0.004 0.000 3.113 8 T HA 0.042 4.392 4.350 -0.000 0.000 0.263 8 T C 0.597 175.304 174.700 0.013 0.000 1.143 8 T CA 0.599 62.704 62.100 0.008 0.000 1.090 8 T CB -0.444 68.430 68.868 0.011 0.000 0.922 8 T HN 0.302 nan 8.240 nan 0.000 0.521 9 S N -0.068 115.642 115.700 0.017 0.000 2.622 9 S HA 0.459 4.929 4.470 -0.000 0.000 0.275 9 S C -3.532 171.086 174.600 0.030 0.000 1.112 9 S CA -1.350 56.863 58.200 0.021 0.000 0.837 9 S CB 1.104 64.319 63.200 0.025 0.000 1.082 9 S HN 0.088 nan 8.310 nan 0.000 0.456 10 P HA 0.412 nan 4.420 nan 0.000 0.271 10 P C 0.983 178.307 177.300 0.040 0.000 1.220 10 P CA 1.375 64.500 63.100 0.041 0.000 0.768 10 P CB 0.323 32.040 31.700 0.027 0.000 0.848 11 G N 2.742 111.579 108.800 0.062 0.000 2.132 11 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.234 11 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.234 11 G C 0.847 175.778 174.900 0.052 0.000 0.989 11 G CA -0.147 44.974 45.100 0.035 0.000 0.676 11 G HN 0.604 nan 8.290 nan 0.000 0.522 12 R N -0.480 120.065 120.500 0.075 0.000 2.580 12 R HA 0.126 4.465 4.340 -0.000 0.000 0.285 12 R C 2.285 178.618 176.300 0.055 0.000 0.947 12 R CA 0.720 56.859 56.100 0.066 0.000 1.102 12 R CB -0.080 30.251 30.300 0.052 0.000 1.696 12 R HN 0.574 nan 8.270 nan 0.000 0.506 13 R N -0.859 119.675 120.500 0.056 0.000 2.189 13 R HA -0.023 4.317 4.340 -0.000 0.000 0.218 13 R C 0.584 176.811 176.300 -0.122 0.000 1.074 13 R CA 1.609 57.687 56.100 -0.036 0.000 0.991 13 R CB -0.227 30.030 30.300 -0.072 0.000 0.883 13 R HN 0.171 nan 8.270 nan 0.000 0.457 14 H N 0.354 119.423 119.070 -0.002 0.000 2.476 14 H HA 0.229 4.785 4.556 -0.000 0.000 0.292 14 H C 0.300 175.628 175.328 0.000 0.000 1.019 14 H CA 0.390 56.436 56.048 -0.004 0.000 1.330 14 H CB 0.310 30.065 29.762 -0.012 0.000 1.451 14 H HN -0.131 nan 8.280 nan 0.000 0.535 15 V N 1.882 121.871 119.914 0.125 0.000 2.877 15 V HA -0.116 4.004 4.120 -0.000 0.000 0.294 15 V C 0.154 176.283 176.094 0.058 0.000 1.280 15 V CA 0.686 63.035 62.300 0.081 0.000 1.372 15 V CB 0.062 31.932 31.823 0.077 0.000 0.867 15 V HN 0.110 nan 8.190 nan 0.000 0.513 16 V N 5.496 125.440 119.914 0.050 0.000 2.658 16 V HA 0.219 4.339 4.120 -0.000 0.000 0.259 16 V C 0.320 176.434 176.094 0.035 0.000 0.933 16 V CA -0.980 61.342 62.300 0.036 0.000 0.871 16 V CB 0.820 32.660 31.823 0.028 0.000 1.062 16 V HN 0.976 nan 8.190 nan 0.000 0.479 17 K N 1.626 122.052 120.400 0.043 0.000 2.410 17 K HA 0.446 4.766 4.320 -0.000 0.000 0.259 17 K C -0.039 176.586 176.600 0.041 0.000 1.099 17 K CA -0.121 56.196 56.287 0.050 0.000 0.844 17 K CB 0.580 33.112 32.500 0.053 0.000 1.096 17 K HN 0.329 nan 8.250 nan 0.000 0.504 18 V N 0.947 120.894 119.914 0.055 0.000 2.707 18 V HA 0.230 4.350 4.120 -0.000 0.000 0.271 18 V C -1.561 174.579 176.094 0.076 0.000 1.013 18 V CA -0.760 61.575 62.300 0.060 0.000 0.908 18 V CB 1.270 33.131 31.823 0.063 0.000 1.051 18 V HN 0.498 nan 8.190 nan 0.000 0.476 19 V N 3.355 123.304 119.914 0.059 0.000 2.370 19 V HA 0.706 4.826 4.120 -0.000 0.000 0.283 19 V C -0.150 175.978 176.094 0.057 0.000 1.023 19 V CA -0.371 61.963 62.300 0.056 0.000 0.857 19 V CB 1.571 33.416 31.823 0.036 0.000 0.985 19 V HN 0.838 nan 8.190 nan 0.000 0.443 20 N N 6.561 125.302 118.700 0.070 0.000 2.851 20 N HA 0.466 5.206 4.740 -0.000 0.000 0.248 20 N C -1.059 174.487 175.510 0.059 0.000 1.221 20 N CA -2.129 50.960 53.050 0.065 0.000 0.847 20 N CB 1.502 40.037 38.487 0.080 0.000 1.150 20 N HN 0.488 nan 8.380 nan 0.000 0.507 21 P HA -0.249 nan 4.420 nan 0.000 0.218 21 P C 0.300 177.625 177.300 0.042 0.000 1.147 21 P CA 1.314 64.435 63.100 0.035 0.000 0.827 21 P CB 0.177 31.892 31.700 0.025 0.000 0.778 22 E N -1.202 119.025 120.200 0.046 0.000 2.505 22 E HA 0.026 4.376 4.350 -0.000 0.000 0.197 22 E C 0.145 176.786 176.600 0.069 0.000 1.111 22 E CA -0.199 56.230 56.400 0.048 0.000 0.887 22 E CB -0.395 29.329 29.700 0.039 0.000 0.913 22 E HN 0.160 nan 8.360 nan 0.000 0.517 23 L N 1.992 123.265 121.223 0.083 0.000 2.325 23 L HA 0.220 4.560 4.340 -0.000 0.000 0.279 23 L C 0.051 177.008 176.870 0.145 0.000 1.054 23 L CA -0.932 53.979 54.840 0.120 0.000 0.804 23 L CB 1.093 43.234 42.059 0.137 0.000 1.200 23 L HN 0.187 nan 8.230 nan 0.000 0.436 24 H N 2.630 121.734 119.070 0.057 0.000 3.119 24 H HA -0.049 4.507 4.556 -0.000 0.000 0.334 24 H C 0.340 175.687 175.328 0.032 0.000 1.042 24 H CA 1.184 57.260 56.048 0.048 0.000 1.354 24 H CB 0.678 30.481 29.762 0.068 0.000 1.285 24 H HN 0.542 nan 8.280 nan 0.000 0.601 25 K N 2.731 122.909 120.400 -0.370 0.000 2.412 25 K HA 0.200 4.520 4.320 -0.000 0.000 0.202 25 K C 1.114 177.420 176.600 -0.489 0.000 1.102 25 K CA 0.351 56.443 56.287 -0.326 0.000 1.027 25 K CB 1.210 33.625 32.500 -0.142 0.000 0.931 25 K HN 0.669 nan 8.250 nan 0.000 0.557 26 G N 1.390 109.569 108.800 -1.034 0.000 2.773 26 G HA2 0.260 4.220 3.960 -0.000 0.000 0.186 26 G HA3 0.260 4.220 3.960 -0.000 0.000 0.186 26 G C -0.670 174.040 174.900 -0.317 0.000 1.411 26 G CA -0.334 44.453 45.100 -0.521 0.000 1.054 26 G HN -0.064 nan 8.290 nan 0.000 0.579 27 K N 0.899 121.326 120.400 0.045 0.000 2.123 27 K HA 0.435 4.755 4.320 -0.000 0.000 0.248 27 K C -2.160 174.625 176.600 0.308 0.000 0.969 27 K CA -1.371 54.998 56.287 0.137 0.000 0.882 27 K CB 1.808 34.363 32.500 0.092 0.000 1.080 27 K HN 0.263 nan 8.250 nan 0.000 0.441 28 P HA 0.023 nan 4.420 nan 0.000 0.276 28 P C -0.538 176.936 177.300 0.290 0.000 1.252 28 P CA -0.405 62.882 63.100 0.312 0.000 0.802 28 P CB 0.406 32.277 31.700 0.285 0.000 1.035 29 F N 1.637 121.660 119.950 0.121 0.000 2.616 29 F HA 0.158 4.685 4.527 -0.000 0.000 0.331 29 F C 1.660 177.484 175.800 0.041 0.000 1.309 29 F CA -0.359 57.650 58.000 0.016 0.000 1.068 29 F CB -1.259 37.662 39.000 -0.132 0.000 1.464 29 F HN 0.489 nan 8.300 nan 0.000 0.667 30 A N 6.090 128.855 122.820 -0.090 0.000 1.942 30 A HA -0.248 4.072 4.320 -0.000 0.000 0.227 30 A C -0.557 176.877 177.584 -0.249 0.000 1.445 30 A CA 1.967 53.921 52.037 -0.139 0.000 0.704 30 A CB -2.396 16.531 19.000 -0.122 0.000 0.841 30 A HN 0.612 nan 8.150 nan 0.000 0.495 31 P HA 0.136 nan 4.420 nan 0.000 0.290 31 P C -0.226 176.910 177.300 -0.272 0.000 1.584 31 P CA 0.858 63.686 63.100 -0.452 0.000 0.813 31 P CB -0.551 30.753 31.700 -0.659 0.000 1.775 32 L N -0.551 120.611 121.223 -0.103 0.000 3.447 32 L HA 0.300 4.640 4.340 -0.000 0.000 0.353 32 L C -0.040 176.900 176.870 0.117 0.000 1.338 32 L CA 0.018 54.898 54.840 0.067 0.000 0.899 32 L CB 0.299 42.465 42.059 0.178 0.000 1.332 32 L HN -0.040 nan 8.230 nan 0.000 0.608 33 L N 0.280 121.544 121.223 0.069 0.000 2.277 33 L HA 0.679 5.019 4.340 -0.000 0.000 0.254 33 L C -0.783 176.145 176.870 0.097 0.000 1.044 33 L CA -0.616 54.276 54.840 0.086 0.000 0.842 33 L CB 2.302 44.397 42.059 0.059 0.000 1.422 33 L HN 0.126 nan 8.230 nan 0.000 0.422 34 E N 0.238 120.512 120.200 0.124 0.000 2.667 34 E HA 0.225 4.575 4.350 -0.000 0.000 0.386 34 E C -0.872 175.780 176.600 0.087 0.000 1.000 34 E CA -0.820 55.639 56.400 0.097 0.000 0.722 34 E CB 0.900 30.664 29.700 0.106 0.000 1.529 34 E HN 0.427 nan 8.360 nan 0.000 0.390 35 K N 1.440 121.873 120.400 0.056 0.000 2.284 35 K HA -0.285 4.035 4.320 -0.000 0.000 0.253 35 K C -0.003 176.630 176.600 0.055 0.000 1.569 35 K CA 1.725 58.037 56.287 0.040 0.000 0.772 35 K CB -0.731 31.783 32.500 0.024 0.000 0.801 35 K HN 0.833 nan 8.250 nan 0.000 0.913 36 N N -2.205 116.515 118.700 0.033 0.000 2.523 36 N HA -0.102 4.637 4.740 -0.000 0.000 0.294 36 N C -1.565 173.953 175.510 0.014 0.000 0.764 36 N CA 1.278 54.347 53.050 0.031 0.000 1.116 36 N CB -0.145 38.376 38.487 0.057 0.000 2.231 36 N HN 0.609 nan 8.380 nan 0.000 1.362 37 S N 1.995 117.705 115.700 0.017 0.000 3.098 37 S HA -0.099 4.371 4.470 -0.000 0.000 0.805 37 S C -0.467 174.144 174.600 0.018 0.000 0.883 37 S CA 0.135 58.343 58.200 0.014 0.000 1.384 37 S CB -0.507 62.698 63.200 0.008 0.000 1.040 37 S HN 0.407 nan 8.310 nan 0.000 0.525 38 K N 2.057 122.473 120.400 0.026 0.000 2.455 38 K HA 0.164 4.484 4.320 -0.000 0.000 0.269 38 K C 1.653 178.268 176.600 0.025 0.000 0.972 38 K CA 0.532 56.839 56.287 0.033 0.000 0.938 38 K CB 0.243 32.769 32.500 0.043 0.000 0.931 38 K HN 0.860 nan 8.250 nan 0.000 0.507 39 S N -0.624 115.092 115.700 0.026 0.000 2.524 39 S HA 0.115 4.585 4.470 -0.000 0.000 0.222 39 S C 1.252 175.865 174.600 0.023 0.000 1.040 39 S CA 0.411 58.622 58.200 0.018 0.000 0.915 39 S CB 0.119 63.326 63.200 0.011 0.000 0.831 39 S HN 0.827 nan 8.310 nan 0.000 0.492 40 G N 1.634 110.453 108.800 0.033 0.000 2.203 40 G HA2 0.016 3.976 3.960 -0.000 0.000 0.263 40 G HA3 0.016 3.976 3.960 -0.000 0.000 0.263 40 G C 1.180 176.099 174.900 0.031 0.000 1.012 40 G CA 0.465 45.588 45.100 0.037 0.000 0.749 40 G HN 1.852 nan 8.290 nan 0.000 0.512 41 G N -1.680 107.135 108.800 0.024 0.000 2.203 41 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.263 41 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.263 41 G C 0.607 175.512 174.900 0.008 0.000 1.012 41 G CA 1.403 46.511 45.100 0.014 0.000 0.749 41 G HN 0.970 nan 8.290 nan 0.000 0.512 42 R N -0.270 120.235 120.500 0.010 0.000 2.583 42 R HA 0.627 4.967 4.340 -0.000 0.000 0.268 42 R C 0.904 177.203 176.300 -0.001 0.000 1.101 42 R CA -0.110 55.994 56.100 0.007 0.000 1.180 42 R CB 0.295 30.602 30.300 0.010 0.000 1.128 42 R HN 0.479 nan 8.270 nan 0.000 0.568 43 N N -1.130 117.568 118.700 -0.003 0.000 2.776 43 N HA 0.164 4.904 4.740 -0.000 0.000 0.319 43 N C 0.179 175.684 175.510 -0.007 0.000 1.316 43 N CA -0.803 52.241 53.050 -0.009 0.000 0.890 43 N CB 0.711 39.191 38.487 -0.012 0.000 1.165 43 N HN 0.380 nan 8.380 nan 0.000 0.596 44 N N 0.523 119.217 118.700 -0.010 0.000 2.331 44 N HA -0.080 4.660 4.740 -0.000 0.000 0.180 44 N C 0.224 175.731 175.510 -0.005 0.000 1.019 44 N CA 0.867 53.912 53.050 -0.008 0.000 0.881 44 N CB -0.429 38.051 38.487 -0.011 0.000 0.972 44 N HN 0.488 nan 8.380 nan 0.000 0.435 45 N N 0.302 118.999 118.700 -0.004 0.000 2.461 45 N HA 0.050 4.790 4.740 -0.000 0.000 0.188 45 N C 1.083 176.594 175.510 0.002 0.000 1.134 45 N CA 0.789 53.838 53.050 -0.001 0.000 0.878 45 N CB 0.467 38.953 38.487 -0.002 0.000 0.972 45 N HN 0.302 nan 8.380 nan 0.000 0.456 46 G N 1.079 109.880 108.800 0.002 0.000 2.157 46 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.248 46 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.248 46 G C 0.022 174.928 174.900 0.009 0.000 0.979 46 G CA -0.311 44.792 45.100 0.006 0.000 0.650 46 G HN 0.309 nan 8.290 nan 0.000 0.529 47 R N -0.285 120.219 120.500 0.008 0.000 2.459 47 R HA 0.531 4.871 4.340 -0.000 0.000 0.281 47 R C 0.643 176.951 176.300 0.012 0.000 1.050 47 R CA -0.721 55.387 56.100 0.013 0.000 1.055 47 R CB 0.894 31.201 30.300 0.012 0.000 1.045 47 R HN 0.253 nan 8.270 nan 0.000 0.495 48 I N 3.173 123.755 120.570 0.021 0.000 2.389 48 I HA -0.065 4.105 4.170 -0.000 0.000 0.295 48 I C 1.821 177.948 176.117 0.016 0.000 1.117 48 I CA 0.117 61.430 61.300 0.020 0.000 1.317 48 I CB 0.781 38.799 38.000 0.031 0.000 1.431 48 I HN 0.830 nan 8.210 nan 0.000 0.521 49 T N 0.701 115.252 114.554 -0.005 0.000 2.851 49 T HA -0.044 4.306 4.350 -0.000 0.000 0.262 49 T C 0.952 175.629 174.700 -0.039 0.000 1.043 49 T CA 0.759 62.841 62.100 -0.029 0.000 1.140 49 T CB -0.033 68.810 68.868 -0.043 0.000 0.872 49 T HN 0.434 nan 8.240 nan 0.000 0.446 50 T N 2.657 117.192 114.554 -0.032 0.000 2.833 50 T HA 0.509 4.859 4.350 -0.000 0.000 0.297 50 T C 0.049 174.712 174.700 -0.061 0.000 1.015 50 T CA -0.771 61.299 62.100 -0.049 0.000 0.963 50 T CB 1.521 70.365 68.868 -0.041 0.000 0.955 50 T HN 0.310 nan 8.240 nan 0.000 0.449 51 R N 1.396 121.818 120.500 -0.129 0.000 3.151 51 R HA 0.139 4.478 4.340 -0.000 0.000 0.283 51 R C -0.082 176.102 176.300 -0.193 0.000 1.140 51 R CA -0.305 55.666 56.100 -0.214 0.000 1.162 51 R CB -0.192 29.834 30.300 -0.457 0.000 1.121 51 R HN 0.812 nan 8.270 nan 0.000 0.552 52 H N -0.908 118.196 119.070 0.057 0.000 2.458 52 H HA -0.163 4.393 4.556 -0.000 0.000 0.298 52 H C -0.784 174.571 175.328 0.045 0.000 0.859 52 H CA 0.341 56.417 56.048 0.046 0.000 0.974 52 H CB -1.198 28.591 29.762 0.046 0.000 1.584 52 H HN 0.413 nan 8.280 nan 0.000 0.307 53 I N 1.177 121.831 120.570 0.140 0.000 2.718 53 I HA 0.503 4.673 4.170 -0.000 0.000 0.285 53 I C -0.052 176.113 176.117 0.080 0.000 1.680 53 I CA 0.845 62.203 61.300 0.098 0.000 1.068 53 I CB 1.228 39.270 38.000 0.071 0.000 1.544 53 I HN 0.781 nan 8.210 nan 0.000 0.443 54 G N 3.628 112.477 108.800 0.081 0.000 2.367 54 G HA2 0.557 4.517 3.960 -0.000 0.000 0.272 54 G HA3 0.557 4.517 3.960 -0.000 0.000 0.272 54 G C 0.431 175.383 174.900 0.087 0.000 1.271 54 G CA 0.118 45.263 45.100 0.075 0.000 0.893 54 G HN 1.810 nan 8.290 nan 0.000 0.485 55 G N -0.228 108.623 108.800 0.085 0.000 2.702 55 G HA2 0.356 4.316 3.960 -0.000 0.000 0.342 55 G HA3 0.356 4.316 3.960 -0.000 0.000 0.342 55 G C 2.036 177.013 174.900 0.128 0.000 1.258 55 G CA 2.538 47.700 45.100 0.103 0.000 0.990 55 G HN 3.046 nan 8.290 nan 0.000 0.548 56 G N -1.701 107.197 108.800 0.164 0.000 2.804 56 G HA2 0.150 4.110 3.960 -0.000 0.000 0.230 56 G HA3 0.150 4.110 3.960 -0.000 0.000 0.230 56 G C 0.114 175.155 174.900 0.236 0.000 1.386 56 G CA 1.103 46.324 45.100 0.202 0.000 0.875 56 G HN 2.098 nan 8.290 nan 0.000 0.557 57 H N 0.094 119.227 119.070 0.104 0.000 2.965 57 H HA 0.584 5.140 4.556 -0.000 0.000 0.220 57 H C 1.848 177.209 175.328 0.055 0.000 1.548 57 H CA 0.567 56.652 56.048 0.061 0.000 1.658 57 H CB 0.567 30.349 29.762 0.034 0.000 1.509 57 H HN 0.521 nan 8.280 nan 0.000 0.930 58 K N -0.101 120.075 120.400 -0.372 0.000 2.098 58 K HA 0.053 4.373 4.320 -0.000 0.000 0.203 58 K C -0.476 176.037 176.600 -0.145 0.000 1.051 58 K CA 0.851 56.973 56.287 -0.275 0.000 0.957 58 K CB -0.073 32.173 32.500 -0.424 0.000 0.738 58 K HN 0.650 nan 8.250 nan 0.000 0.447 59 Q N -0.734 118.968 119.800 -0.164 0.000 2.981 59 Q HA -0.193 4.147 4.340 -0.000 0.000 0.086 59 Q C -1.424 174.580 176.000 0.007 0.000 1.576 59 Q CA 0.627 56.419 55.803 -0.018 0.000 0.394 59 Q CB -0.920 27.851 28.738 0.055 0.000 0.614 59 Q HN 0.437 nan 8.270 nan 0.000 0.320 60 A N 4.540 127.374 122.820 0.023 0.000 2.360 60 A HA 0.447 4.767 4.320 -0.000 0.000 0.309 60 A C -0.819 176.820 177.584 0.092 0.000 1.311 60 A CA -0.478 51.591 52.037 0.054 0.000 0.805 60 A CB 0.468 19.481 19.000 0.022 0.000 1.144 60 A HN 0.588 nan 8.150 nan 0.000 0.486 61 Y N 2.278 122.586 120.300 0.013 0.000 2.986 61 Y HA 0.035 4.585 4.550 -0.000 0.000 0.342 61 Y C 1.051 176.965 175.900 0.024 0.000 1.275 61 Y CA 1.171 59.282 58.100 0.019 0.000 1.527 61 Y CB 0.464 38.941 38.460 0.028 0.000 1.296 61 Y HN 0.838 nan 8.280 nan 0.000 0.628 62 R N 2.519 122.551 120.500 -0.780 0.000 1.799 62 R HA 0.382 4.722 4.340 -0.000 0.000 0.119 62 R C 0.219 176.223 176.300 -0.493 0.000 1.882 62 R CA 0.410 56.213 56.100 -0.495 0.000 1.770 62 R CB -0.164 29.803 30.300 -0.556 0.000 1.326 62 R HN 0.715 nan 8.270 nan 0.000 0.521 63 I N -2.398 117.961 120.570 -0.351 0.000 4.199 63 I HA 0.074 4.244 4.170 -0.000 0.000 0.280 63 I C 1.021 177.079 176.117 -0.098 0.000 1.122 63 I CA 0.646 61.922 61.300 -0.041 0.000 1.318 63 I CB -0.292 37.811 38.000 0.172 0.000 1.737 63 I HN 0.235 nan 8.210 nan 0.000 0.428 64 V N 1.225 121.055 119.914 -0.140 0.000 0.635 64 V HA -0.401 3.719 4.120 -0.000 0.000 0.092 64 V C 0.455 176.349 176.094 -0.333 0.000 1.463 64 V CA 2.249 64.336 62.300 -0.354 0.000 3.271 64 V CB -1.616 29.735 31.823 -0.788 0.000 0.530 64 V HN 0.838 nan 8.190 nan 0.000 0.535 65 D N -0.630 119.537 120.400 -0.388 0.000 4.288 65 D HA -0.140 4.500 4.640 -0.000 0.000 0.248 65 D C -0.303 175.860 176.300 -0.228 0.000 1.054 65 D CA 0.998 54.906 54.000 -0.154 0.000 1.179 65 D CB -1.447 39.340 40.800 -0.022 0.000 0.859 65 D HN 0.585 nan 8.370 nan 0.000 0.402 66 F N 2.192 122.163 119.950 0.035 0.000 2.789 66 F HA 0.232 4.759 4.527 -0.000 0.000 0.300 66 F C 2.245 178.047 175.800 0.003 0.000 1.132 66 F CA 0.167 58.168 58.000 0.002 0.000 1.404 66 F CB -0.177 38.816 39.000 -0.013 0.000 1.114 66 F HN 0.202 nan 8.300 nan 0.000 0.584 67 K N 0.416 120.929 120.400 0.189 0.000 1.985 67 K HA -0.033 4.287 4.320 -0.000 0.000 0.210 67 K C 0.392 177.037 176.600 0.075 0.000 1.047 67 K CA 0.778 57.133 56.287 0.113 0.000 0.932 67 K CB -0.130 32.423 32.500 0.089 0.000 0.716 67 K HN -0.138 nan 8.250 nan 0.000 0.439 68 R N 1.482 122.021 120.500 0.065 0.000 3.152 68 R HA -0.146 4.194 4.340 -0.000 0.000 0.252 68 R C -0.652 175.680 176.300 0.052 0.000 0.930 68 R CA 0.208 56.347 56.100 0.066 0.000 0.642 68 R CB -2.129 28.211 30.300 0.067 0.000 1.205 68 R HN 0.367 nan 8.270 nan 0.000 0.452 69 N N 1.141 119.857 118.700 0.026 0.000 2.223 69 N HA 0.150 4.890 4.740 -0.000 0.000 0.258 69 N C -0.074 175.419 175.510 -0.029 0.000 1.251 69 N CA -0.097 52.953 53.050 0.000 0.000 0.894 69 N CB -0.011 38.468 38.487 -0.014 0.000 1.204 69 N HN 0.270 nan 8.380 nan 0.000 0.398 70 K N 0.846 121.194 120.400 -0.087 0.000 4.430 70 K HA -0.180 4.139 4.320 -0.000 0.000 0.283 70 K C -1.332 175.213 176.600 -0.092 0.000 0.845 70 K CA 0.328 56.511 56.287 -0.173 0.000 0.819 70 K CB -1.191 31.055 32.500 -0.424 0.000 1.735 70 K HN 0.381 nan 8.250 nan 0.000 0.429 71 D N 0.275 120.652 120.400 -0.037 0.000 2.340 71 D HA 0.332 4.972 4.640 -0.000 0.000 0.251 71 D C 1.468 177.774 176.300 0.010 0.000 1.080 71 D CA 0.747 54.752 54.000 0.008 0.000 0.971 71 D CB 1.031 41.836 40.800 0.007 0.000 1.137 71 D HN 0.513 nan 8.370 nan 0.000 0.475 72 G N -0.028 108.791 108.800 0.032 0.000 2.257 72 G HA2 -0.241 3.718 3.960 -0.000 0.000 0.267 72 G HA3 -0.241 3.718 3.960 -0.000 0.000 0.267 72 G C 0.274 175.202 174.900 0.046 0.000 0.984 72 G CA 0.091 45.209 45.100 0.029 0.000 0.626 72 G HN 0.420 nan 8.290 nan 0.000 0.540 73 I N 2.838 123.452 120.570 0.074 0.000 2.321 73 I HA 0.367 4.537 4.170 -0.000 0.000 0.291 73 I C -1.553 174.721 176.117 0.261 0.000 0.998 73 I CA -2.977 58.402 61.300 0.132 0.000 1.227 73 I CB 0.897 38.939 38.000 0.070 0.000 1.368 73 I HN -0.032 nan 8.210 nan 0.000 0.466 74 P HA 0.550 nan 4.420 nan 0.000 0.279 74 P C -1.011 176.279 177.300 -0.017 0.000 1.282 74 P CA -0.370 62.771 63.100 0.067 0.000 0.788 74 P CB 1.870 33.583 31.700 0.021 0.000 1.139 75 A N -0.550 122.158 122.820 -0.188 0.000 2.583 75 A HA 0.495 4.815 4.320 -0.000 0.000 0.298 75 A C -0.989 176.447 177.584 -0.247 0.000 1.055 75 A CA -0.578 51.256 52.037 -0.338 0.000 0.714 75 A CB 0.820 19.267 19.000 -0.922 0.000 1.277 75 A HN 0.345 nan 8.150 nan 0.000 0.406 76 V N 0.939 120.736 119.914 -0.195 0.000 2.370 76 V HA 0.682 4.802 4.120 -0.000 0.000 0.283 76 V C 0.602 176.604 176.094 -0.152 0.000 1.023 76 V CA -0.353 61.861 62.300 -0.144 0.000 0.857 76 V CB 0.872 32.634 31.823 -0.102 0.000 0.985 76 V HN 1.774 nan 8.190 nan 0.000 0.443 77 V N 2.256 122.092 119.914 -0.129 0.000 2.529 77 V HA 0.061 4.181 4.120 -0.000 0.000 0.249 77 V C 1.396 177.429 176.094 -0.101 0.000 1.021 77 V CA 0.410 62.644 62.300 -0.111 0.000 1.203 77 V CB -1.652 30.128 31.823 -0.073 0.000 1.136 77 V HN 1.006 nan 8.190 nan 0.000 0.474 78 E N 4.123 124.245 120.200 -0.130 0.000 2.037 78 E HA -0.211 4.139 4.350 -0.000 0.000 0.214 78 E C 1.155 177.694 176.600 -0.102 0.000 1.041 78 E CA 2.623 58.946 56.400 -0.129 0.000 0.872 78 E CB 0.124 29.715 29.700 -0.180 0.000 0.785 78 E HN 1.004 nan 8.360 nan 0.000 0.476 79 R N -0.918 119.521 120.500 -0.101 0.000 2.987 79 R HA 0.641 4.981 4.340 -0.000 0.000 0.248 79 R C -0.858 175.430 176.300 -0.020 0.000 1.264 79 R CA -0.783 55.274 56.100 -0.073 0.000 1.026 79 R CB 0.800 31.010 30.300 -0.150 0.000 1.286 79 R HN -0.045 nan 8.270 nan 0.000 0.483 80 L N 1.343 122.578 121.223 0.019 0.000 2.377 80 L HA 0.439 4.779 4.340 -0.000 0.000 0.270 80 L C -0.526 176.406 176.870 0.104 0.000 0.991 80 L CA -0.472 54.400 54.840 0.053 0.000 0.851 80 L CB 1.839 43.928 42.059 0.050 0.000 1.218 80 L HN 0.666 nan 8.230 nan 0.000 0.420 81 E N 1.533 121.799 120.200 0.108 0.000 2.254 81 E HA 0.273 4.623 4.350 -0.000 0.000 0.261 81 E C -1.506 175.169 176.600 0.125 0.000 1.051 81 E CA -0.756 55.737 56.400 0.155 0.000 0.902 81 E CB 2.279 32.072 29.700 0.154 0.000 1.168 81 E HN 0.315 nan 8.360 nan 0.000 0.423 82 Y N 0.999 121.315 120.300 0.025 0.000 2.361 82 Y HA 0.258 4.808 4.550 -0.000 0.000 0.332 82 Y C -0.855 175.015 175.900 -0.050 0.000 1.101 82 Y CA -0.463 57.637 58.100 -0.000 0.000 1.137 82 Y CB 1.266 39.740 38.460 0.023 0.000 1.207 82 Y HN 0.311 nan 8.280 nan 0.000 0.463 83 D N 6.613 126.712 120.400 -0.503 0.000 2.787 83 D HA 0.320 4.960 4.640 -0.000 0.000 0.246 83 D C -2.458 173.607 176.300 -0.392 0.000 1.150 83 D CA -2.111 51.690 54.000 -0.332 0.000 0.864 83 D CB 2.971 43.585 40.800 -0.310 0.000 1.481 83 D HN 0.328 nan 8.370 nan 0.000 0.509 84 P HA 0.040 nan 4.420 nan 0.000 0.214 84 P C 0.678 177.981 177.300 0.005 0.000 1.167 84 P CA 0.777 63.890 63.100 0.021 0.000 0.882 84 P CB 0.357 32.142 31.700 0.143 0.000 0.777 85 N N -0.181 118.534 118.700 0.025 0.000 2.405 85 N HA -0.170 4.570 4.740 -0.000 0.000 0.189 85 N C 0.777 176.318 175.510 0.053 0.000 1.021 85 N CA 0.939 54.041 53.050 0.085 0.000 0.891 85 N CB -0.511 38.089 38.487 0.188 0.000 0.955 85 N HN 0.339 nan 8.380 nan 0.000 0.443 86 R N -1.399 119.084 120.500 -0.028 0.000 2.808 86 R HA 0.451 4.791 4.340 -0.000 0.000 0.272 86 R C 0.359 176.583 176.300 -0.126 0.000 0.995 86 R CA -0.451 55.623 56.100 -0.043 0.000 0.917 86 R CB 1.089 31.379 30.300 -0.017 0.000 1.217 86 R HN 0.004 nan 8.270 nan 0.000 0.471 87 S N 0.774 116.382 115.700 -0.154 0.000 2.395 87 S HA 0.058 4.528 4.470 -0.000 0.000 0.225 87 S C 1.324 175.757 174.600 -0.278 0.000 1.027 87 S CA 0.293 58.307 58.200 -0.310 0.000 0.965 87 S CB -0.260 62.656 63.200 -0.473 0.000 0.812 87 S HN 0.795 nan 8.310 nan 0.000 0.482 88 A N 1.974 124.694 122.820 -0.166 0.000 2.339 88 A HA 0.306 4.626 4.320 -0.000 0.000 0.272 88 A C 0.240 177.747 177.584 -0.129 0.000 1.182 88 A CA -0.069 51.909 52.037 -0.099 0.000 0.819 88 A CB -0.345 18.641 19.000 -0.023 0.000 1.115 88 A HN 0.647 nan 8.150 nan 0.000 0.512 89 N N -0.200 118.453 118.700 -0.080 0.000 2.569 89 N HA 0.300 5.040 4.740 -0.000 0.000 0.254 89 N C -0.689 174.771 175.510 -0.082 0.000 1.004 89 N CA -0.685 52.308 53.050 -0.094 0.000 0.904 89 N CB 0.609 39.077 38.487 -0.031 0.000 1.165 89 N HN 0.509 nan 8.380 nan 0.000 0.513 90 I N 2.251 122.730 120.570 -0.152 0.000 3.094 90 I HA 0.038 4.208 4.170 -0.000 0.000 0.291 90 I C 0.411 176.491 176.117 -0.061 0.000 1.250 90 I CA 0.667 61.857 61.300 -0.184 0.000 1.401 90 I CB 0.589 38.327 38.000 -0.436 0.000 1.343 90 I HN 0.563 nan 8.210 nan 0.000 0.599 91 A N 6.412 129.251 122.820 0.032 0.000 2.456 91 A HA 0.486 4.806 4.320 -0.000 0.000 0.288 91 A C -0.800 176.908 177.584 0.208 0.000 1.042 91 A CA -0.568 51.532 52.037 0.105 0.000 0.738 91 A CB 0.941 19.965 19.000 0.039 0.000 1.266 91 A HN 0.498 nan 8.150 nan 0.000 0.407 92 L N 2.212 123.539 121.223 0.174 0.000 2.461 92 L HA 0.466 4.806 4.340 -0.000 0.000 0.259 92 L C 1.208 178.008 176.870 -0.117 0.000 1.248 92 L CA 1.261 56.073 54.840 -0.046 0.000 0.823 92 L CB 1.401 43.352 42.059 -0.179 0.000 1.111 92 L HN 0.964 nan 8.230 nan 0.000 0.516 93 V N 0.949 120.733 119.914 -0.217 0.000 3.474 93 V HA 0.303 4.423 4.120 -0.000 0.000 0.195 93 V C -0.443 175.478 176.094 -0.289 0.000 1.431 93 V CA 0.330 62.483 62.300 -0.245 0.000 1.268 93 V CB 0.225 31.877 31.823 -0.284 0.000 1.195 93 V HN 0.857 nan 8.190 nan 0.000 0.542 94 L N 1.395 122.461 121.223 -0.261 0.000 3.010 94 L HA -0.186 4.153 4.340 -0.000 0.000 0.571 94 L C -1.229 175.540 176.870 -0.168 0.000 1.001 94 L CA 0.708 55.437 54.840 -0.185 0.000 1.301 94 L CB -1.034 40.899 42.059 -0.210 0.000 1.494 94 L HN 0.462 nan 8.230 nan 0.000 0.722 95 Y N 4.843 125.087 120.300 -0.093 0.000 2.295 95 Y HA 0.369 4.919 4.550 -0.000 0.000 0.331 95 Y C 1.584 177.451 175.900 -0.056 0.000 1.311 95 Y CA -0.370 57.692 58.100 -0.063 0.000 1.430 95 Y CB 0.437 38.868 38.460 -0.048 0.000 1.339 95 Y HN 0.451 nan 8.280 nan 0.000 0.552 96 K N 0.351 120.828 120.400 0.129 0.000 2.525 96 K HA -0.095 4.225 4.320 -0.000 0.000 0.192 96 K C 0.765 177.399 176.600 0.057 0.000 1.029 96 K CA 0.728 57.049 56.287 0.057 0.000 1.029 96 K CB -0.175 32.349 32.500 0.039 0.000 0.814 96 K HN 0.647 nan 8.250 nan 0.000 0.503 97 D N 0.015 120.467 120.400 0.087 0.000 2.363 97 D HA -0.048 4.591 4.640 -0.000 0.000 0.220 97 D C 1.174 177.489 176.300 0.025 0.000 0.994 97 D CA 1.040 55.062 54.000 0.035 0.000 0.890 97 D CB 0.381 41.178 40.800 -0.005 0.000 0.906 97 D HN 0.354 nan 8.370 nan 0.000 0.530 98 G N 0.395 109.217 108.800 0.037 0.000 2.284 98 G HA2 -0.245 3.714 3.960 -0.000 0.000 0.216 98 G HA3 -0.245 3.714 3.960 -0.000 0.000 0.216 98 G C 0.324 175.236 174.900 0.021 0.000 1.009 98 G CA 0.185 45.297 45.100 0.018 0.000 0.625 98 G HN 0.456 nan 8.290 nan 0.000 0.501 99 E N 1.292 121.515 120.200 0.039 0.000 2.318 99 E HA 0.579 4.929 4.350 -0.000 0.000 0.265 99 E C 0.265 176.907 176.600 0.069 0.000 1.069 99 E CA -0.799 55.628 56.400 0.044 0.000 0.893 99 E CB 0.458 30.169 29.700 0.018 0.000 1.076 99 E HN 0.520 nan 8.360 nan 0.000 0.414 100 R N 3.052 123.551 120.500 -0.002 0.000 2.628 100 R HA 0.574 4.914 4.340 -0.000 0.000 0.288 100 R C -0.445 175.801 176.300 -0.090 0.000 0.980 100 R CA -0.830 55.203 56.100 -0.112 0.000 0.891 100 R CB 1.901 31.939 30.300 -0.436 0.000 1.188 100 R HN 0.494 nan 8.270 nan 0.000 0.450 101 R N 0.885 121.343 120.500 -0.069 0.000 3.150 101 R HA 0.509 4.848 4.340 -0.000 0.000 0.236 101 R C -0.880 175.305 176.300 -0.191 0.000 1.469 101 R CA -0.861 55.198 56.100 -0.069 0.000 1.045 101 R CB 0.980 31.337 30.300 0.095 0.000 1.481 101 R HN 0.402 nan 8.270 nan 0.000 0.506 102 Y N -0.260 120.026 120.300 -0.025 0.000 2.621 102 Y HA 0.649 5.199 4.550 -0.000 0.000 0.334 102 Y C -0.244 175.586 175.900 -0.117 0.000 1.074 102 Y CA -0.903 57.148 58.100 -0.081 0.000 1.149 102 Y CB 1.501 39.897 38.460 -0.107 0.000 1.302 102 Y HN 0.286 nan 8.280 nan 0.000 0.501 103 I N 0.855 121.483 120.570 0.097 0.000 2.787 103 I HA 0.083 4.253 4.170 -0.000 0.000 0.294 103 I C -0.248 175.840 176.117 -0.049 0.000 1.365 103 I CA -0.565 60.718 61.300 -0.027 0.000 1.029 103 I CB 2.167 40.168 38.000 0.002 0.000 1.313 103 I HN 0.385 nan 8.210 nan 0.000 0.431 104 L N 4.930 126.104 121.223 -0.083 0.000 2.351 104 L HA 0.018 4.358 4.340 -0.000 0.000 0.220 104 L C 1.109 178.005 176.870 0.043 0.000 1.127 104 L CA 1.523 56.344 54.840 -0.031 0.000 0.786 104 L CB -0.943 41.122 42.059 0.010 0.000 0.914 104 L HN 0.842 nan 8.230 nan 0.000 0.443 105 A N -1.379 121.485 122.820 0.075 0.000 1.563 105 A HA -0.106 4.214 4.320 -0.000 0.000 0.268 105 A C -2.000 175.644 177.584 0.100 0.000 1.078 105 A CA -0.047 52.033 52.037 0.073 0.000 0.560 105 A CB -1.464 17.555 19.000 0.032 0.000 1.588 105 A HN 0.209 nan 8.150 nan 0.000 0.222 106 P HA 0.245 nan 4.420 nan 0.000 0.329 106 P C 1.093 178.353 177.300 -0.067 0.000 1.319 106 P CA -0.078 62.971 63.100 -0.085 0.000 0.742 106 P CB 0.619 32.160 31.700 -0.266 0.000 1.564 107 K N -0.022 120.312 120.400 -0.110 0.000 1.969 107 K HA -0.067 4.253 4.320 -0.000 0.000 0.216 107 K C 1.792 178.368 176.600 -0.039 0.000 1.048 107 K CA 2.140 58.390 56.287 -0.062 0.000 0.948 107 K CB -1.544 30.910 32.500 -0.077 0.000 0.726 107 K HN 0.583 nan 8.250 nan 0.000 0.442 108 G N 1.446 110.218 108.800 -0.046 0.000 3.353 108 G HA2 0.110 4.070 3.960 -0.000 0.000 0.247 108 G HA3 0.110 4.070 3.960 -0.000 0.000 0.247 108 G C 0.621 175.507 174.900 -0.023 0.000 1.025 108 G CA -0.064 45.018 45.100 -0.031 0.000 1.863 108 G HN 0.466 nan 8.290 nan 0.000 0.635 109 L N -1.376 119.838 121.223 -0.015 0.000 2.737 109 L HA 0.333 4.673 4.340 -0.000 0.000 0.246 109 L C 1.121 177.987 176.870 -0.006 0.000 1.153 109 L CA -0.364 54.472 54.840 -0.006 0.000 0.920 109 L CB -0.308 41.754 42.059 0.006 0.000 1.090 109 L HN 0.069 nan 8.230 nan 0.000 0.430 110 K N 2.166 122.560 120.400 -0.010 0.000 2.543 110 K HA 0.113 4.433 4.320 -0.000 0.000 0.279 110 K C 0.363 176.953 176.600 -0.016 0.000 1.001 110 K CA 0.424 56.705 56.287 -0.010 0.000 1.088 110 K CB 0.458 32.950 32.500 -0.013 0.000 0.863 110 K HN 0.459 nan 8.250 nan 0.000 0.488 111 A N 3.401 126.214 122.820 -0.013 0.000 2.440 111 A HA 0.444 4.764 4.320 -0.000 0.000 0.251 111 A C 1.185 178.751 177.584 -0.029 0.000 1.089 111 A CA 0.522 52.546 52.037 -0.022 0.000 0.779 111 A CB 0.130 19.122 19.000 -0.014 0.000 1.022 111 A HN 1.093 nan 8.150 nan 0.000 0.492 112 G N 2.031 110.806 108.800 -0.043 0.000 2.284 112 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.216 112 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.216 112 G C 0.078 174.949 174.900 -0.049 0.000 1.009 112 G CA 0.238 45.311 45.100 -0.045 0.000 0.625 112 G HN 0.807 nan 8.290 nan 0.000 0.501 113 D N 1.448 121.821 120.400 -0.045 0.000 2.341 113 D HA 0.383 5.023 4.640 -0.000 0.000 0.235 113 D C 0.862 177.125 176.300 -0.062 0.000 1.265 113 D CA 0.663 54.636 54.000 -0.046 0.000 0.888 113 D CB 0.300 41.076 40.800 -0.039 0.000 1.192 113 D HN 0.485 nan 8.370 nan 0.000 0.462 114 Q N -0.131 119.634 119.800 -0.058 0.000 2.345 114 Q HA 0.682 5.022 4.340 -0.000 0.000 0.268 114 Q C -0.289 175.669 176.000 -0.069 0.000 1.054 114 Q CA -0.773 54.987 55.803 -0.072 0.000 0.835 114 Q CB 2.470 31.175 28.738 -0.055 0.000 1.339 114 Q HN 0.503 nan 8.270 nan 0.000 0.447 115 I N -2.166 118.347 120.570 -0.095 0.000 2.994 115 I HA 0.642 4.811 4.170 -0.000 0.000 0.306 115 I C -1.159 174.921 176.117 -0.062 0.000 1.195 115 I CA -0.819 60.437 61.300 -0.073 0.000 1.001 115 I CB 2.647 40.598 38.000 -0.083 0.000 1.244 115 I HN 0.598 nan 8.210 nan 0.000 0.437 116 Q N 1.767 121.565 119.800 -0.004 0.000 2.814 116 Q HA 0.763 5.103 4.340 -0.000 0.000 0.322 116 Q C -1.768 174.274 176.000 0.070 0.000 0.888 116 Q CA -0.647 55.187 55.803 0.052 0.000 0.768 116 Q CB 2.562 31.327 28.738 0.044 0.000 1.443 116 Q HN 1.021 nan 8.270 nan 0.000 0.497 117 S N -0.999 114.752 115.700 0.086 0.000 2.552 117 S HA 0.925 5.395 4.470 -0.000 0.000 0.272 117 S C -0.567 174.062 174.600 0.049 0.000 1.150 117 S CA -0.074 58.167 58.200 0.068 0.000 0.849 117 S CB 1.689 64.940 63.200 0.085 0.000 1.113 117 S HN 1.269 nan 8.310 nan 0.000 0.458 118 G N 0.213 109.033 108.800 0.033 0.000 2.347 118 G HA2 0.320 4.280 3.960 -0.000 0.000 0.321 118 G HA3 0.320 4.280 3.960 -0.000 0.000 0.321 118 G C 0.090 174.999 174.900 0.014 0.000 1.412 118 G CA -0.209 44.904 45.100 0.020 0.000 0.990 118 G HN 1.475 nan 8.290 nan 0.000 0.637 119 V N 0.660 120.579 119.914 0.008 0.000 2.278 119 V HA -0.200 3.920 4.120 -0.000 0.000 0.251 119 V C 2.769 178.867 176.094 0.006 0.000 1.062 119 V CA 3.206 65.509 62.300 0.004 0.000 1.038 119 V CB -0.888 30.936 31.823 0.001 0.000 0.646 119 V HN 0.941 nan 8.190 nan 0.000 0.447 120 D N 0.917 121.321 120.400 0.008 0.000 2.092 120 D HA 0.087 4.727 4.640 -0.000 0.000 0.203 120 D C 1.513 177.819 176.300 0.010 0.000 0.978 120 D CA 1.173 55.178 54.000 0.008 0.000 0.861 120 D CB -0.970 39.835 40.800 0.007 0.000 1.005 120 D HN 0.641 nan 8.370 nan 0.000 0.450 121 A N 0.966 123.795 122.820 0.014 0.000 5.568 121 A HA 0.158 4.478 4.320 -0.000 0.000 0.322 121 A C 0.629 178.220 177.584 0.012 0.000 1.802 121 A CA 2.537 54.584 52.037 0.017 0.000 0.727 121 A CB -1.568 17.445 19.000 0.022 0.000 1.362 121 A HN 1.745 nan 8.150 nan 0.000 0.396 122 A N -2.404 120.423 122.820 0.012 0.000 2.562 122 A HA 0.565 4.885 4.320 -0.000 0.000 0.305 122 A C -0.379 177.210 177.584 0.008 0.000 1.059 122 A CA 0.272 52.314 52.037 0.007 0.000 0.835 122 A CB 0.072 19.074 19.000 0.004 0.000 1.299 122 A HN 2.408 nan 8.150 nan 0.000 0.392 123 I N 2.263 122.837 120.570 0.006 0.000 2.818 123 I HA 0.323 4.493 4.170 -0.000 0.000 0.285 123 I C 0.028 176.145 176.117 0.001 0.000 1.160 123 I CA 1.175 62.478 61.300 0.005 0.000 1.370 123 I CB -0.320 37.681 38.000 0.003 0.000 1.440 123 I HN 0.570 nan 8.210 nan 0.000 0.555 124 K N 8.823 129.225 120.400 0.003 0.000 2.569 124 K HA 0.452 4.772 4.320 -0.000 0.000 0.259 124 K C -2.916 173.683 176.600 -0.001 0.000 0.932 124 K CA -1.588 54.696 56.287 -0.004 0.000 0.833 124 K CB 2.118 34.614 32.500 -0.006 0.000 1.340 124 K HN 0.199 nan 8.250 nan 0.000 0.429 125 P HA 0.039 nan 4.420 nan 0.000 0.261 125 P C 0.421 177.718 177.300 -0.006 0.000 1.203 125 P CA 1.247 64.333 63.100 -0.023 0.000 0.767 125 P CB 0.694 32.361 31.700 -0.054 0.000 0.785 126 G N 3.310 112.130 108.800 0.033 0.000 2.352 126 G HA2 -0.181 3.778 3.960 -0.000 0.000 0.204 126 G HA3 -0.181 3.778 3.960 -0.000 0.000 0.204 126 G C 0.088 175.016 174.900 0.047 0.000 1.004 126 G CA -0.525 44.602 45.100 0.045 0.000 0.648 126 G HN 0.515 nan 8.290 nan 0.000 0.491 127 N N 2.166 120.890 118.700 0.039 0.000 2.408 127 N HA 0.525 5.265 4.740 -0.000 0.000 0.257 127 N C 0.089 175.633 175.510 0.055 0.000 1.064 127 N CA 0.299 53.372 53.050 0.038 0.000 0.952 127 N CB 1.220 39.722 38.487 0.025 0.000 1.093 127 N HN 0.229 nan 8.380 nan 0.000 0.490 128 T N 2.570 117.160 114.554 0.060 0.000 2.919 128 T HA 0.447 4.797 4.350 -0.000 0.000 0.302 128 T C 0.193 174.920 174.700 0.046 0.000 1.031 128 T CA 0.040 62.175 62.100 0.060 0.000 1.127 128 T CB 0.311 69.215 68.868 0.061 0.000 0.952 128 T HN 0.244 nan 8.240 nan 0.000 0.540 129 L N 3.825 125.072 121.223 0.039 0.000 2.591 129 L HA 0.373 4.713 4.340 -0.000 0.000 0.257 129 L C -2.475 174.406 176.870 0.017 0.000 0.935 129 L CA -2.093 52.762 54.840 0.026 0.000 0.873 129 L CB 3.065 45.138 42.059 0.025 0.000 1.397 129 L HN 0.408 nan 8.230 nan 0.000 0.414 130 P HA 0.165 nan 4.420 nan 0.000 0.282 130 P C 0.492 177.787 177.300 -0.008 0.000 1.274 130 P CA -0.340 62.756 63.100 -0.007 0.000 0.770 130 P CB 1.055 32.747 31.700 -0.013 0.000 0.867 131 M N 2.324 121.917 119.600 -0.012 0.000 2.413 131 M HA -0.235 4.245 4.480 -0.000 0.000 0.258 131 M C 2.028 178.320 176.300 -0.013 0.000 1.081 131 M CA 1.722 57.017 55.300 -0.009 0.000 1.047 131 M CB -0.606 31.985 32.600 -0.015 0.000 1.390 131 M HN 0.268 nan 8.290 nan 0.000 0.438 132 R N 0.797 121.284 120.500 -0.022 0.000 2.241 132 R HA -0.110 4.230 4.340 -0.000 0.000 0.224 132 R C 1.041 177.335 176.300 -0.009 0.000 1.101 132 R CA 1.605 57.693 56.100 -0.020 0.000 0.995 132 R CB -0.218 30.066 30.300 -0.027 0.000 0.870 132 R HN 0.416 nan 8.270 nan 0.000 0.463 133 N N -0.349 118.348 118.700 -0.005 0.000 2.516 133 N HA 0.079 4.818 4.740 -0.000 0.000 0.197 133 N C 0.376 175.887 175.510 0.003 0.000 1.064 133 N CA 0.424 53.474 53.050 -0.000 0.000 0.866 133 N CB -0.245 38.242 38.487 0.001 0.000 1.255 133 N HN 0.307 nan 8.380 nan 0.000 0.447 134 I N 1.063 121.636 120.570 0.005 0.000 2.892 134 I HA 0.223 4.393 4.170 -0.000 0.000 0.287 134 I C -2.092 174.029 176.117 0.007 0.000 1.205 134 I CA -1.277 60.028 61.300 0.008 0.000 1.409 134 I CB 0.115 38.123 38.000 0.014 0.000 1.367 134 I HN -0.094 nan 8.210 nan 0.000 0.597 135 P HA 0.130 nan 4.420 nan 0.000 0.293 135 P C -1.043 176.262 177.300 0.008 0.000 1.285 135 P CA -0.242 62.861 63.100 0.005 0.000 0.775 135 P CB 0.217 31.918 31.700 0.003 0.000 1.351 136 V N -1.744 118.175 119.914 0.007 0.000 2.715 136 V HA 0.572 4.692 4.120 -0.000 0.000 0.310 136 V C 1.070 177.170 176.094 0.009 0.000 1.054 136 V CA 0.251 62.557 62.300 0.010 0.000 0.928 136 V CB 0.594 32.423 31.823 0.010 0.000 1.007 136 V HN 0.901 nan 8.190 nan 0.000 0.437 137 G N 2.976 111.784 108.800 0.014 0.000 2.189 137 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.267 137 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.267 137 G C 0.460 175.363 174.900 0.005 0.000 0.975 137 G CA 0.411 45.518 45.100 0.012 0.000 0.644 137 G HN 0.806 nan 8.290 nan 0.000 0.537 138 S N -0.093 115.611 115.700 0.006 0.000 2.580 138 S HA 0.350 4.820 4.470 -0.000 0.000 0.261 138 S C 1.934 176.534 174.600 -0.000 0.000 1.366 138 S CA 0.747 58.946 58.200 -0.001 0.000 0.996 138 S CB 0.987 64.192 63.200 0.008 0.000 0.902 138 S HN 1.121 nan 8.310 nan 0.000 0.566 139 T N -1.820 112.722 114.554 -0.021 0.000 3.043 139 T HA 0.136 4.486 4.350 -0.000 0.000 0.263 139 T C 1.000 175.730 174.700 0.051 0.000 1.094 139 T CA 0.508 62.586 62.100 -0.036 0.000 1.127 139 T CB -0.829 67.971 68.868 -0.113 0.000 0.905 139 T HN 0.546 nan 8.240 nan 0.000 0.490 140 V N 0.703 120.651 119.914 0.057 0.000 0.691 140 V HA -0.247 3.873 4.120 -0.000 0.000 0.092 140 V C 0.697 176.905 176.094 0.189 0.000 0.768 140 V CA 1.444 63.808 62.300 0.106 0.000 3.097 140 V CB -1.623 30.265 31.823 0.109 0.000 0.181 140 V HN 1.050 nan 8.190 nan 0.000 0.063 141 H N -0.835 118.280 119.070 0.075 0.000 3.736 141 H HA 0.123 4.679 4.556 -0.000 0.000 0.300 141 H C 0.042 175.416 175.328 0.077 0.000 1.524 141 H CA -0.083 56.016 56.048 0.084 0.000 1.289 141 H CB 0.027 29.828 29.762 0.066 0.000 1.665 141 H HN 0.882 nan 8.280 nan 0.000 0.906 142 N N 2.376 120.974 118.700 -0.170 0.000 2.416 142 N HA 0.069 4.809 4.740 -0.000 0.000 0.291 142 N C -0.777 174.720 175.510 -0.021 0.000 1.257 142 N CA 0.268 53.225 53.050 -0.156 0.000 1.043 142 N CB -0.122 38.218 38.487 -0.246 0.000 1.441 142 N HN 0.368 nan 8.380 nan 0.000 0.490 143 V N 2.029 121.949 119.914 0.010 0.000 3.096 143 V HA 0.086 4.206 4.120 -0.000 0.000 0.306 143 V C 0.816 176.906 176.094 -0.007 0.000 1.088 143 V CA -0.255 62.052 62.300 0.011 0.000 1.129 143 V CB 0.836 32.668 31.823 0.016 0.000 1.014 143 V HN 0.647 nan 8.190 nan 0.000 0.486 144 E N 2.319 122.512 120.200 -0.012 0.000 2.155 144 E HA 0.276 4.626 4.350 -0.000 0.000 0.264 144 E C 0.542 177.122 176.600 -0.033 0.000 0.886 144 E CA -0.713 55.675 56.400 -0.020 0.000 0.752 144 E CB 1.102 30.794 29.700 -0.013 0.000 1.133 144 E HN 0.588 nan 8.360 nan 0.000 0.414 145 M N 2.394 121.976 119.600 -0.030 0.000 2.605 145 M HA -0.144 4.336 4.480 -0.000 0.000 0.269 145 M C 0.781 177.059 176.300 -0.037 0.000 1.064 145 M CA 1.973 57.261 55.300 -0.021 0.000 1.078 145 M CB -0.837 31.759 32.600 -0.005 0.000 1.234 145 M HN 0.380 nan 8.290 nan 0.000 0.483 146 K N 0.075 120.461 120.400 -0.024 0.000 2.123 146 K HA 0.281 4.601 4.320 -0.000 0.000 0.248 146 K C -2.281 174.291 176.600 -0.046 0.000 0.969 146 K CA -1.944 54.322 56.287 -0.035 0.000 0.882 146 K CB 1.206 33.708 32.500 0.004 0.000 1.080 146 K HN 0.047 nan 8.250 nan 0.000 0.441 147 P HA -0.041 nan 4.420 nan 0.000 0.264 147 P C 0.286 177.569 177.300 -0.029 0.000 1.229 147 P CA 0.785 63.850 63.100 -0.058 0.000 0.780 147 P CB 0.228 31.881 31.700 -0.078 0.000 0.808 148 G N 3.297 112.086 108.800 -0.018 0.000 2.179 148 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.260 148 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.260 148 G C 0.955 175.858 174.900 0.006 0.000 0.977 148 G CA 0.611 45.709 45.100 -0.003 0.000 0.641 148 G HN 0.590 nan 8.290 nan 0.000 0.533 149 K N 0.088 120.489 120.400 0.002 0.000 1.967 149 K HA 0.326 4.646 4.320 -0.000 0.000 0.212 149 K C 1.955 178.567 176.600 0.020 0.000 1.044 149 K CA 2.354 58.644 56.287 0.006 0.000 0.942 149 K CB -0.325 32.172 32.500 -0.004 0.000 0.726 149 K HN 1.199 nan 8.250 nan 0.000 0.440 150 G N -1.495 107.318 108.800 0.022 0.000 4.199 150 G HA2 0.161 4.121 3.960 -0.000 0.000 0.220 150 G HA3 0.161 4.121 3.960 -0.000 0.000 0.220 150 G C 0.026 174.957 174.900 0.052 0.000 0.841 150 G CA -0.094 45.043 45.100 0.061 0.000 0.973 150 G HN 0.733 nan 8.290 nan 0.000 0.743 151 G N -0.280 108.522 108.800 0.004 0.000 3.138 151 G HA2 0.104 4.064 3.960 -0.000 0.000 0.685 151 G HA3 0.104 4.064 3.960 -0.000 0.000 0.685 151 G C 0.085 174.915 174.900 -0.117 0.000 0.995 151 G CA 0.528 45.615 45.100 -0.020 0.000 0.849 151 G HN 0.935 nan 8.290 nan 0.000 0.537 152 Q N 0.490 120.222 119.800 -0.114 0.000 2.043 152 Q HA 0.295 4.635 4.340 -0.000 0.000 0.219 152 Q C 0.988 176.922 176.000 -0.111 0.000 0.762 152 Q CA -0.164 55.540 55.803 -0.166 0.000 0.943 152 Q CB 0.904 29.563 28.738 -0.132 0.000 1.194 152 Q HN 0.636 nan 8.270 nan 0.000 0.447 153 L N 0.754 121.938 121.223 -0.064 0.000 2.343 153 L HA 0.708 5.048 4.340 -0.000 0.000 0.275 153 L C 0.268 177.125 176.870 -0.022 0.000 1.056 153 L CA -0.906 53.912 54.840 -0.037 0.000 0.804 153 L CB 1.094 43.144 42.059 -0.015 0.000 1.203 153 L HN 0.146 nan 8.230 nan 0.000 0.440 154 A N 2.122 124.934 122.820 -0.013 0.000 2.362 154 A HA -0.213 4.107 4.320 -0.000 0.000 0.290 154 A C 1.099 178.698 177.584 0.026 0.000 1.441 154 A CA 1.118 53.164 52.037 0.016 0.000 0.743 154 A CB -1.172 17.869 19.000 0.068 0.000 1.125 154 A HN 0.951 nan 8.150 nan 0.000 0.378 155 R N 0.148 120.649 120.500 0.002 0.000 2.191 155 R HA 0.191 4.531 4.340 -0.000 0.000 0.196 155 R C 1.591 177.918 176.300 0.044 0.000 0.991 155 R CA 0.887 57.002 56.100 0.024 0.000 1.075 155 R CB 0.144 30.431 30.300 -0.023 0.000 1.040 155 R HN 0.799 nan 8.270 nan 0.000 0.526 156 S N 0.111 115.816 115.700 0.008 0.000 2.598 156 S HA 0.337 4.807 4.470 -0.000 0.000 0.256 156 S C 0.174 174.777 174.600 0.004 0.000 1.350 156 S CA -0.265 57.925 58.200 -0.017 0.000 0.984 156 S CB 0.526 63.703 63.200 -0.038 0.000 0.930 156 S HN 0.317 nan 8.310 nan 0.000 0.577 157 A N 0.562 123.357 122.820 -0.042 0.000 2.386 157 A HA 0.538 4.858 4.320 -0.000 0.000 0.248 157 A C 1.567 179.177 177.584 0.042 0.000 1.082 157 A CA 0.194 52.231 52.037 -0.000 0.000 0.789 157 A CB -1.017 17.952 19.000 -0.051 0.000 1.025 157 A HN 2.131 nan 8.150 nan 0.000 0.490 158 G N 0.557 109.407 108.800 0.083 0.000 2.270 158 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.268 158 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.268 158 G C 0.826 175.798 174.900 0.121 0.000 0.982 158 G CA 1.736 46.906 45.100 0.116 0.000 0.628 158 G HN 2.174 nan 8.290 nan 0.000 0.544 159 T N -0.909 113.677 114.554 0.054 0.000 2.802 159 T HA 0.562 4.912 4.350 -0.000 0.000 0.305 159 T C -0.139 174.617 174.700 0.094 0.000 1.053 159 T CA 0.870 62.940 62.100 -0.051 0.000 1.058 159 T CB 1.426 70.285 68.868 -0.015 0.000 0.988 159 T HN 1.953 nan 8.240 nan 0.000 0.539 160 Y N -2.478 117.866 120.300 0.073 0.000 2.786 160 Y HA 0.580 5.130 4.550 -0.000 0.000 0.365 160 Y C -1.948 173.986 175.900 0.056 0.000 1.171 160 Y CA -1.787 56.359 58.100 0.076 0.000 1.214 160 Y CB 0.139 38.623 38.460 0.041 0.000 1.411 160 Y HN 0.608 nan 8.280 nan 0.000 0.485 161 V N 1.848 121.953 119.914 0.318 0.000 2.962 161 V HA 0.565 4.685 4.120 -0.000 0.000 0.313 161 V C -0.976 175.237 176.094 0.198 0.000 1.099 161 V CA -1.029 61.395 62.300 0.207 0.000 0.971 161 V CB 2.094 33.982 31.823 0.109 0.000 1.028 161 V HN 0.795 nan 8.190 nan 0.000 0.430 162 Q N 2.693 122.582 119.800 0.149 0.000 2.331 162 Q HA 0.520 4.860 4.340 -0.000 0.000 0.267 162 Q C -0.958 175.081 176.000 0.065 0.000 1.006 162 Q CA -0.771 55.092 55.803 0.100 0.000 0.818 162 Q CB 2.375 31.172 28.738 0.097 0.000 1.276 162 Q HN 0.524 nan 8.270 nan 0.000 0.450 163 I N 4.134 124.733 120.570 0.048 0.000 2.268 163 I HA -0.046 4.124 4.170 -0.000 0.000 0.298 163 I C 1.422 177.557 176.117 0.030 0.000 1.185 163 I CA 0.328 61.649 61.300 0.035 0.000 1.548 163 I CB -0.707 37.309 38.000 0.026 0.000 1.492 163 I HN 0.589 nan 8.210 nan 0.000 0.711 164 V N 3.884 123.819 119.914 0.034 0.000 2.250 164 V HA -0.215 3.905 4.120 -0.000 0.000 0.250 164 V C 1.189 177.298 176.094 0.024 0.000 1.060 164 V CA 2.061 64.379 62.300 0.030 0.000 1.030 164 V CB -0.513 31.329 31.823 0.032 0.000 0.643 164 V HN 0.832 nan 8.190 nan 0.000 0.445 165 A N -0.432 122.403 122.820 0.025 0.000 2.612 165 A HA 0.798 5.118 4.320 -0.000 0.000 0.293 165 A C -0.794 176.805 177.584 0.025 0.000 1.075 165 A CA -0.864 51.187 52.037 0.023 0.000 0.680 165 A CB 1.311 20.324 19.000 0.023 0.000 1.279 165 A HN 0.469 nan 8.150 nan 0.000 0.411 166 R N 0.857 121.371 120.500 0.023 0.000 2.487 166 R HA 0.606 4.946 4.340 -0.000 0.000 0.288 166 R C -1.953 174.365 176.300 0.031 0.000 1.394 166 R CA -0.449 55.667 56.100 0.026 0.000 1.155 166 R CB 0.664 30.974 30.300 0.016 0.000 1.156 166 R HN 0.321 nan 8.270 nan 0.000 0.553 167 D N 2.881 123.306 120.400 0.041 0.000 2.467 167 D HA 0.473 5.113 4.640 -0.000 0.000 0.220 167 D C 0.892 177.224 176.300 0.054 0.000 1.103 167 D CA 0.789 54.812 54.000 0.038 0.000 0.886 167 D CB 1.310 42.128 40.800 0.030 0.000 1.025 167 D HN 0.788 nan 8.370 nan 0.000 0.514 168 G N 1.606 110.436 108.800 0.050 0.000 2.481 168 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.230 168 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.230 168 G C 0.899 175.849 174.900 0.084 0.000 1.210 168 G CA -0.105 45.033 45.100 0.063 0.000 0.936 168 G HN 0.602 nan 8.290 nan 0.000 0.583 169 A N -1.043 121.860 122.820 0.138 0.000 2.206 169 A HA 0.552 4.872 4.320 -0.000 0.000 0.211 169 A C 0.607 178.247 177.584 0.094 0.000 1.158 169 A CA 1.446 53.557 52.037 0.123 0.000 0.761 169 A CB -0.153 18.945 19.000 0.162 0.000 0.801 169 A HN 0.884 nan 8.150 nan 0.000 0.473 170 Y N -1.935 118.337 120.300 -0.047 0.000 2.468 170 Y HA 0.555 5.104 4.550 -0.000 0.000 0.342 170 Y C -0.061 175.807 175.900 -0.053 0.000 1.021 170 Y CA -1.301 56.756 58.100 -0.072 0.000 1.079 170 Y CB 1.834 40.237 38.460 -0.096 0.000 1.226 170 Y HN -0.151 nan 8.280 nan 0.000 0.460 171 V N 1.496 121.436 119.914 0.044 0.000 2.555 171 V HA 0.398 4.518 4.120 -0.000 0.000 0.302 171 V C -0.261 175.855 176.094 0.036 0.000 1.038 171 V CA -0.905 61.411 62.300 0.026 0.000 0.887 171 V CB 1.965 33.780 31.823 -0.013 0.000 0.991 171 V HN 0.793 nan 8.190 nan 0.000 0.434 172 T N 6.734 121.311 114.554 0.039 0.000 2.853 172 T HA 0.521 4.871 4.350 -0.000 0.000 0.317 172 T C -0.486 174.235 174.700 0.034 0.000 1.059 172 T CA -0.594 61.530 62.100 0.040 0.000 0.954 172 T CB -0.313 68.580 68.868 0.041 0.000 0.994 172 T HN 0.483 nan 8.240 nan 0.000 0.479 173 L N 2.297 123.540 121.223 0.033 0.000 2.376 173 L HA 0.725 5.065 4.340 -0.000 0.000 0.267 173 L C 0.030 176.925 176.870 0.042 0.000 1.035 173 L CA -1.388 53.475 54.840 0.038 0.000 0.800 173 L CB 0.825 42.906 42.059 0.036 0.000 1.290 173 L HN 0.632 nan 8.230 nan 0.000 0.462 174 R N 1.031 121.561 120.500 0.051 0.000 2.310 174 R HA 0.593 4.933 4.340 -0.000 0.000 0.316 174 R C -0.617 175.711 176.300 0.046 0.000 1.004 174 R CA -0.559 55.570 56.100 0.050 0.000 0.900 174 R CB 0.654 30.989 30.300 0.058 0.000 1.152 174 R HN 0.706 nan 8.270 nan 0.000 0.513 175 L N 2.712 123.951 121.223 0.027 0.000 2.483 175 L HA 0.085 4.424 4.340 -0.000 0.000 0.277 175 L C 1.904 178.757 176.870 -0.029 0.000 1.248 175 L CA -0.374 54.468 54.840 0.003 0.000 0.825 175 L CB 0.290 42.349 42.059 0.001 0.000 1.096 175 L HN 0.546 nan 8.230 nan 0.000 0.512 176 R N 0.800 121.248 120.500 -0.086 0.000 2.092 176 R HA -0.118 4.222 4.340 -0.000 0.000 0.231 176 R C 2.339 178.583 176.300 -0.094 0.000 1.119 176 R CA 1.645 57.645 56.100 -0.167 0.000 0.970 176 R CB -0.597 29.554 30.300 -0.248 0.000 0.864 176 R HN 0.911 nan 8.270 nan 0.000 0.440 177 S N -1.095 114.572 115.700 -0.055 0.000 2.440 177 S HA -0.074 4.395 4.470 -0.000 0.000 0.238 177 S C 1.360 175.951 174.600 -0.015 0.000 1.010 177 S CA 1.412 59.594 58.200 -0.030 0.000 0.972 177 S CB -0.111 63.080 63.200 -0.016 0.000 0.774 177 S HN 0.515 nan 8.310 nan 0.000 0.501 178 G N 0.316 109.110 108.800 -0.011 0.000 2.148 178 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.203 178 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.203 178 G C -0.292 174.616 174.900 0.013 0.000 0.993 178 G CA 0.109 45.212 45.100 0.005 0.000 0.661 178 G HN 0.745 nan 8.290 nan 0.000 0.518 179 E N -0.251 119.957 120.200 0.013 0.000 2.242 179 E HA 0.675 5.025 4.350 -0.000 0.000 0.275 179 E C -0.235 176.382 176.600 0.028 0.000 1.002 179 E CA -1.054 55.358 56.400 0.020 0.000 0.841 179 E CB 0.619 30.331 29.700 0.020 0.000 1.109 179 E HN 0.056 nan 8.360 nan 0.000 0.394 180 M N 4.150 123.770 119.600 0.033 0.000 2.069 180 M HA 0.260 4.740 4.480 -0.000 0.000 0.349 180 M C -0.546 175.783 176.300 0.048 0.000 1.194 180 M CA 0.074 55.397 55.300 0.038 0.000 1.081 180 M CB 0.476 33.097 32.600 0.036 0.000 1.500 180 M HN 0.336 nan 8.290 nan 0.000 0.438 181 R N 2.922 123.453 120.500 0.051 0.000 2.711 181 R HA 0.569 4.909 4.340 -0.000 0.000 0.284 181 R C -0.777 175.559 176.300 0.059 0.000 0.968 181 R CA -0.691 55.450 56.100 0.069 0.000 0.924 181 R CB 1.620 31.961 30.300 0.068 0.000 1.162 181 R HN 0.579 nan 8.270 nan 0.000 0.465 182 K N 1.360 121.804 120.400 0.073 0.000 2.139 182 K HA 0.537 4.857 4.320 -0.000 0.000 0.243 182 K C -1.090 175.498 176.600 -0.021 0.000 0.983 182 K CA -0.776 55.542 56.287 0.052 0.000 0.890 182 K CB 2.052 34.602 32.500 0.083 0.000 1.090 182 K HN 0.260 nan 8.250 nan 0.000 0.445 183 V N 0.460 120.346 119.914 -0.047 0.000 3.206 183 V HA 0.070 4.190 4.120 -0.000 0.000 0.305 183 V C 0.155 175.959 176.094 -0.483 0.000 1.257 183 V CA -0.475 61.695 62.300 -0.215 0.000 1.057 183 V CB 2.140 33.875 31.823 -0.147 0.000 1.075 183 V HN 0.847 nan 8.190 nan 0.000 0.443 184 E N 1.360 121.162 120.200 -0.663 0.000 2.463 184 E HA -0.032 4.318 4.350 -0.000 0.000 0.201 184 E C 1.483 177.720 176.600 -0.604 0.000 1.045 184 E CA 0.981 56.798 56.400 -0.971 0.000 0.872 184 E CB 0.098 29.461 29.700 -0.562 0.000 0.797 184 E HN 1.030 nan 8.360 nan 0.000 0.538 185 A N 1.410 124.018 122.820 -0.354 0.000 2.066 185 A HA -0.289 4.031 4.320 -0.000 0.000 0.231 185 A C 1.127 178.625 177.584 -0.144 0.000 0.465 185 A CA 1.919 53.841 52.037 -0.193 0.000 1.110 185 A CB -1.691 17.213 19.000 -0.160 0.000 1.434 185 A HN 0.372 nan 8.150 nan 0.000 0.706 186 D N 0.589 120.887 120.400 -0.169 0.000 2.396 186 D HA 0.207 4.847 4.640 -0.000 0.000 0.255 186 D C 0.020 176.265 176.300 -0.091 0.000 1.224 186 D CA 1.064 54.998 54.000 -0.109 0.000 0.894 186 D CB -0.899 39.837 40.800 -0.107 0.000 0.939 186 D HN 0.641 nan 8.370 nan 0.000 0.506 187 C N 1.095 120.340 119.300 -0.093 0.000 2.329 187 C HA 0.407 4.867 4.460 -0.000 0.000 0.329 187 C C 1.089 176.058 174.990 -0.035 0.000 1.275 187 C CA -1.373 57.606 59.018 -0.066 0.000 1.726 187 C CB 1.053 28.744 27.740 -0.081 0.000 2.291 187 C HN 0.208 nan 8.230 nan 0.000 0.514 188 R N 1.674 122.165 120.500 -0.015 0.000 2.905 188 R HA 0.375 4.715 4.340 -0.000 0.000 0.273 188 R C 0.767 177.073 176.300 0.010 0.000 1.033 188 R CA 0.489 56.591 56.100 0.004 0.000 1.182 188 R CB 0.107 30.417 30.300 0.017 0.000 1.097 188 R HN 0.948 nan 8.270 nan 0.000 0.504 189 A N -0.563 122.273 122.820 0.026 0.000 2.249 189 A HA 0.076 4.396 4.320 -0.000 0.000 0.157 189 A C 0.064 177.688 177.584 0.067 0.000 1.879 189 A CA 0.428 52.487 52.037 0.038 0.000 1.424 189 A CB -0.324 18.698 19.000 0.037 0.000 1.616 189 A HN 1.018 nan 8.150 nan 0.000 0.377 190 T N -1.451 113.146 114.554 0.072 0.000 0.541 190 T HA -0.078 4.272 4.350 -0.000 0.000 0.774 190 T C -0.241 174.547 174.700 0.146 0.000 0.992 190 T CA 1.013 63.176 62.100 0.106 0.000 4.077 190 T CB -1.333 67.612 68.868 0.128 0.000 2.303 190 T HN 1.144 nan 8.240 nan 0.000 0.398 191 L N 2.811 124.108 121.223 0.122 0.000 2.397 191 L HA 0.814 5.154 4.340 -0.000 0.000 0.266 191 L C 1.462 178.348 176.870 0.027 0.000 1.040 191 L CA 0.569 55.458 54.840 0.081 0.000 0.800 191 L CB 0.958 43.036 42.059 0.032 0.000 1.324 191 L HN 1.954 nan 8.230 nan 0.000 0.469 192 G N 0.517 109.282 108.800 -0.058 0.000 2.722 192 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.686 192 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.686 192 G C -0.816 173.852 174.900 -0.386 0.000 1.282 192 G CA -0.806 44.182 45.100 -0.186 0.000 0.817 192 G HN 0.545 nan 8.290 nan 0.000 0.605 193 E N -0.375 119.653 120.200 -0.287 0.000 2.366 193 E HA 0.396 4.746 4.350 -0.000 0.000 0.266 193 E C 0.888 177.274 176.600 -0.357 0.000 1.051 193 E CA -0.490 55.791 56.400 -0.199 0.000 0.884 193 E CB 2.113 31.789 29.700 -0.039 0.000 1.006 193 E HN 0.876 nan 8.360 nan 0.000 0.417 194 V N 3.001 122.857 119.914 -0.098 0.000 2.673 194 V HA 0.120 4.240 4.120 -0.000 0.000 0.303 194 V C 0.854 176.986 176.094 0.065 0.000 1.046 194 V CA 0.556 62.955 62.300 0.165 0.000 1.126 194 V CB 0.358 32.385 31.823 0.339 0.000 0.934 194 V HN 0.764 nan 8.190 nan 0.000 0.487 195 G N 4.989 113.825 108.800 0.061 0.000 2.680 195 G HA2 0.037 3.997 3.960 -0.000 0.000 0.274 195 G HA3 0.037 3.997 3.960 -0.000 0.000 0.274 195 G C 0.734 175.662 174.900 0.047 0.000 1.292 195 G CA 0.741 45.863 45.100 0.037 0.000 1.007 195 G HN 1.460 nan 8.290 nan 0.000 0.578 196 N N -1.763 116.965 118.700 0.047 0.000 3.489 196 N HA -0.393 4.347 4.740 -0.000 0.000 0.206 196 N C 1.781 177.339 175.510 0.080 0.000 0.368 196 N CA 4.071 57.161 53.050 0.066 0.000 2.164 196 N CB -1.431 37.096 38.487 0.067 0.000 1.440 196 N HN 2.186 nan 8.380 nan 0.000 0.372 197 A N -0.182 122.695 122.820 0.095 0.000 3.275 197 A HA -0.334 3.986 4.320 -0.000 0.000 0.241 197 A C 1.113 178.765 177.584 0.114 0.000 0.607 197 A CA 2.796 54.896 52.037 0.104 0.000 1.181 197 A CB -2.512 16.542 19.000 0.090 0.000 1.304 197 A HN 0.994 nan 8.150 nan 0.000 0.682 198 E N -0.354 119.908 120.200 0.103 0.000 2.485 198 E HA 0.037 4.387 4.350 -0.000 0.000 0.194 198 E C 1.200 177.860 176.600 0.101 0.000 1.098 198 E CA 0.757 57.209 56.400 0.086 0.000 0.878 198 E CB -0.455 29.285 29.700 0.066 0.000 0.939 198 E HN 0.932 nan 8.360 nan 0.000 0.503 199 H N 2.749 121.844 119.070 0.042 0.000 2.321 199 H HA -0.090 4.466 4.556 -0.000 0.000 0.300 199 H C 2.170 177.524 175.328 0.043 0.000 1.087 199 H CA 2.266 58.340 56.048 0.043 0.000 1.319 199 H CB -0.113 29.671 29.762 0.036 0.000 1.379 199 H HN 0.333 nan 8.280 nan 0.000 0.501 200 M N -0.317 119.330 119.600 0.078 0.000 2.763 200 M HA -0.036 4.444 4.480 -0.000 0.000 0.244 200 M C 0.498 176.782 176.300 -0.026 0.000 1.065 200 M CA 0.942 56.254 55.300 0.020 0.000 1.070 200 M CB 0.133 32.781 32.600 0.080 0.000 1.494 200 M HN 0.220 nan 8.290 nan 0.000 0.546 201 L N 0.320 121.517 121.223 -0.044 0.000 2.463 201 L HA 0.277 4.617 4.340 -0.000 0.000 0.219 201 L C 1.231 178.075 176.870 -0.044 0.000 1.088 201 L CA 0.512 55.338 54.840 -0.024 0.000 0.849 201 L CB -0.593 41.467 42.059 0.001 0.000 1.012 201 L HN 0.408 nan 8.230 nan 0.000 0.468 202 R N -1.280 119.158 120.500 -0.103 0.000 2.862 202 R HA -0.067 4.273 4.340 -0.000 0.000 0.267 202 R C 0.869 177.143 176.300 -0.043 0.000 0.995 202 R CA 0.688 56.737 56.100 -0.085 0.000 1.140 202 R CB 0.687 30.887 30.300 -0.166 0.000 1.031 202 R HN -0.078 nan 8.270 nan 0.000 0.459 203 V N 2.010 121.917 119.914 -0.013 0.000 3.443 203 V HA 0.081 4.201 4.120 -0.000 0.000 0.277 203 V C 0.834 176.931 176.094 0.004 0.000 1.648 203 V CA 0.641 62.942 62.300 0.003 0.000 1.058 203 V CB -0.353 31.487 31.823 0.029 0.000 0.877 203 V HN 0.904 nan 8.190 nan 0.000 0.417 204 L N 0.196 121.428 121.223 0.015 0.000 3.572 204 L HA -0.359 3.981 4.340 -0.000 0.000 0.053 204 L C 1.709 178.586 176.870 0.011 0.000 4.349 204 L CA 1.878 56.726 54.840 0.014 0.000 0.629 204 L CB -1.997 40.042 42.059 -0.033 0.000 3.504 204 L HN 0.740 nan 8.230 nan 0.000 0.812 205 G N -0.306 108.484 108.800 -0.017 0.000 3.700 205 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.211 205 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.211 205 G C -0.046 174.810 174.900 -0.074 0.000 1.777 205 G CA 0.340 45.439 45.100 -0.001 0.000 1.460 205 G HN 0.750 nan 8.290 nan 0.000 0.615 206 K N 1.236 121.571 120.400 -0.108 0.000 2.106 206 K HA 0.848 5.168 4.320 -0.000 0.000 0.246 206 K C 1.451 177.906 176.600 -0.241 0.000 0.987 206 K CA 0.193 56.383 56.287 -0.160 0.000 0.904 206 K CB 2.009 34.413 32.500 -0.160 0.000 1.071 206 K HN 0.859 nan 8.250 nan 0.000 0.453 207 A N 1.968 124.655 122.820 -0.221 0.000 1.908 207 A HA -0.117 4.202 4.320 -0.000 0.000 0.218 207 A C 2.201 179.566 177.584 -0.365 0.000 1.181 207 A CA 2.067 53.965 52.037 -0.231 0.000 0.627 207 A CB -1.625 17.275 19.000 -0.165 0.000 0.818 207 A HN 1.003 nan 8.150 nan 0.000 0.445 208 G N -0.135 108.377 108.800 -0.480 0.000 2.574 208 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.220 208 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.220 208 G C 1.800 175.827 174.900 -1.454 0.000 1.173 208 G CA 2.232 46.843 45.100 -0.814 0.000 0.772 208 G HN 0.972 nan 8.290 nan 0.000 0.585 209 A N 1.369 123.330 122.820 -1.433 0.000 1.873 209 A HA -0.041 4.279 4.320 -0.000 0.000 0.219 209 A C 2.919 180.143 177.584 -0.601 0.000 1.269 209 A CA 3.531 54.926 52.037 -1.071 0.000 0.671 209 A CB -1.344 17.464 19.000 -0.321 0.000 0.842 209 A HN 1.266 nan 8.150 nan 0.000 0.460 210 A N -1.462 121.164 122.820 -0.324 0.000 1.892 210 A HA -0.219 4.100 4.320 -0.000 0.000 0.218 210 A C 2.272 179.795 177.584 -0.102 0.000 1.188 210 A CA 1.994 53.950 52.037 -0.135 0.000 0.631 210 A CB -0.557 18.378 19.000 -0.109 0.000 0.822 210 A HN 0.457 nan 8.150 nan 0.000 0.447 211 R N -0.649 119.741 120.500 -0.183 0.000 2.088 211 R HA -0.201 4.139 4.340 -0.000 0.000 0.232 211 R C 1.932 178.277 176.300 0.074 0.000 1.136 211 R CA 1.882 57.941 56.100 -0.068 0.000 0.926 211 R CB -1.329 28.913 30.300 -0.096 0.000 0.837 211 R HN 0.956 nan 8.270 nan 0.000 0.429 212 W N 0.864 122.177 121.300 0.022 0.000 2.848 212 W HA 0.067 4.727 4.660 -0.000 0.000 0.241 212 W C 1.118 177.665 176.519 0.045 0.000 1.289 212 W CA -0.246 57.113 57.345 0.022 0.000 1.396 212 W CB -0.817 28.636 29.460 -0.011 0.000 1.138 212 W HN -0.008 nan 8.180 nan 0.000 0.677 213 R N 0.598 121.348 120.500 0.416 0.000 2.334 213 R HA 0.279 4.619 4.340 -0.000 0.000 0.216 213 R C 1.274 177.703 176.300 0.215 0.000 0.905 213 R CA 0.670 56.972 56.100 0.337 0.000 1.064 213 R CB -0.183 30.262 30.300 0.241 0.000 1.046 213 R HN 0.210 nan 8.270 nan 0.000 0.508 214 G N 0.501 109.411 108.800 0.184 0.000 2.325 214 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.248 214 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.248 214 G C -0.708 174.258 174.900 0.109 0.000 1.108 214 G CA -0.053 45.131 45.100 0.141 0.000 0.881 214 G HN 0.127 nan 8.290 nan 0.000 0.494 215 V N 1.008 120.975 119.914 0.088 0.000 2.509 215 V HA 0.478 4.598 4.120 -0.000 0.000 0.289 215 V C 0.420 176.540 176.094 0.044 0.000 1.026 215 V CA -1.482 60.859 62.300 0.069 0.000 0.872 215 V CB 1.416 33.268 31.823 0.049 0.000 1.017 215 V HN 0.413 nan 8.190 nan 0.000 0.436 216 R N 4.458 124.998 120.500 0.067 0.000 2.679 216 R HA 0.397 4.737 4.340 -0.000 0.000 0.269 216 R C -2.200 174.099 176.300 -0.002 0.000 1.076 216 R CA -1.608 54.521 56.100 0.048 0.000 1.160 216 R CB 0.657 31.009 30.300 0.087 0.000 1.054 216 R HN 0.439 nan 8.270 nan 0.000 0.507 217 P HA 0.058 nan 4.420 nan 0.000 0.270 217 P C -0.606 176.602 177.300 -0.154 0.000 1.223 217 P CA -0.046 63.002 63.100 -0.086 0.000 0.785 217 P CB 0.531 32.197 31.700 -0.056 0.000 0.923 218 T N 0.845 115.248 114.554 -0.252 0.000 2.797 218 T HA 0.319 4.669 4.350 -0.000 0.000 0.279 218 T C -0.189 174.436 174.700 -0.127 0.000 0.991 218 T CA -0.461 61.416 62.100 -0.371 0.000 0.979 218 T CB 0.912 69.408 68.868 -0.621 0.000 0.943 218 T HN 0.086 nan 8.240 nan 0.000 0.444 219 V N 5.118 125.019 119.914 -0.021 0.000 2.385 219 V HA 0.345 4.465 4.120 -0.000 0.000 0.269 219 V C 0.909 177.000 176.094 -0.004 0.000 1.043 219 V CA -0.892 61.404 62.300 -0.006 0.000 0.906 219 V CB 0.539 32.373 31.823 0.017 0.000 0.995 219 V HN 0.753 nan 8.190 nan 0.000 0.467 220 R N 2.717 123.198 120.500 -0.032 0.000 3.073 220 R HA 0.213 4.553 4.340 -0.000 0.000 0.290 220 R C 1.589 177.824 176.300 -0.108 0.000 1.130 220 R CA 0.733 56.808 56.100 -0.042 0.000 1.186 220 R CB 0.029 30.303 30.300 -0.043 0.000 1.166 220 R HN 0.834 nan 8.270 nan 0.000 0.563 221 G N -1.285 107.419 108.800 -0.161 0.000 2.641 221 G HA2 -0.152 3.807 3.960 -0.000 0.000 0.211 221 G HA3 -0.152 3.807 3.960 -0.000 0.000 0.211 221 G C 1.015 175.728 174.900 -0.311 0.000 1.190 221 G CA 0.381 45.251 45.100 -0.383 0.000 0.842 221 G HN 0.548 nan 8.290 nan 0.000 0.585 222 T N 1.219 115.588 114.554 -0.309 0.000 3.570 222 T HA 0.307 4.657 4.350 -0.000 0.000 0.258 222 T C 1.769 176.360 174.700 -0.181 0.000 1.178 222 T CA 1.273 63.181 62.100 -0.320 0.000 1.002 222 T CB -0.440 68.218 68.868 -0.350 0.000 0.993 222 T HN 0.309 nan 8.240 nan 0.000 0.567 223 A N 0.495 123.226 122.820 -0.148 0.000 2.108 223 A HA 0.472 4.792 4.320 -0.000 0.000 0.206 223 A C 0.948 178.482 177.584 -0.082 0.000 1.212 223 A CA -0.170 51.809 52.037 -0.097 0.000 0.843 223 A CB 0.121 19.075 19.000 -0.076 0.000 0.902 223 A HN 0.668 nan 8.150 nan 0.000 0.477 224 M N -0.362 119.182 119.600 -0.093 0.000 2.494 224 M HA 0.454 4.933 4.480 -0.000 0.000 0.300 224 M C -0.728 175.537 176.300 -0.058 0.000 1.189 224 M CA -0.743 54.520 55.300 -0.062 0.000 0.982 224 M CB 0.175 32.749 32.600 -0.043 0.000 1.534 224 M HN 0.088 nan 8.290 nan 0.000 0.488 225 N N 0.348 119.026 118.700 -0.038 0.000 2.483 225 N HA 0.249 4.989 4.740 -0.000 0.000 0.269 225 N C -2.201 173.295 175.510 -0.023 0.000 1.209 225 N CA -1.119 51.911 53.050 -0.033 0.000 0.969 225 N CB 0.195 38.666 38.487 -0.026 0.000 1.173 225 N HN 0.403 nan 8.380 nan 0.000 0.475 226 P HA -0.255 nan 4.420 nan 0.000 0.217 226 P C 1.423 178.713 177.300 -0.016 0.000 1.162 226 P CA 1.285 64.378 63.100 -0.013 0.000 0.901 226 P CB -0.009 31.682 31.700 -0.015 0.000 0.793 227 V N -2.694 117.208 119.914 -0.021 0.000 2.944 227 V HA -0.192 3.928 4.120 -0.000 0.000 0.265 227 V C 1.241 177.312 176.094 -0.038 0.000 1.125 227 V CA 2.266 64.550 62.300 -0.028 0.000 1.145 227 V CB -1.210 30.600 31.823 -0.022 0.000 0.725 227 V HN 0.061 nan 8.190 nan 0.000 0.510 228 D N -1.306 119.077 120.400 -0.029 0.000 2.423 228 D HA 0.197 4.837 4.640 -0.000 0.000 0.208 228 D C 0.368 176.654 176.300 -0.024 0.000 1.068 228 D CA 0.564 54.544 54.000 -0.033 0.000 0.860 228 D CB 0.381 41.172 40.800 -0.015 0.000 0.992 228 D HN 0.688 nan 8.370 nan 0.000 0.504 229 H N -0.957 118.028 119.070 -0.142 0.000 3.114 229 H HA 0.126 4.682 4.556 -0.000 0.000 0.325 229 H C -2.444 172.800 175.328 -0.140 0.000 1.206 229 H CA -0.897 55.038 56.048 -0.188 0.000 1.316 229 H CB 1.933 31.590 29.762 -0.175 0.000 1.981 229 H HN -0.350 nan 8.280 nan 0.000 0.527 230 P HA -0.085 nan 4.420 nan 0.000 0.220 230 P C 0.504 177.964 177.300 0.266 0.000 1.144 230 P CA 1.405 64.559 63.100 0.090 0.000 0.800 230 P CB -0.050 31.609 31.700 -0.069 0.000 0.772 231 H N -1.852 117.408 119.070 0.316 0.000 2.538 231 H HA 0.166 4.722 4.556 -0.000 0.000 0.286 231 H C 1.887 177.041 175.328 -0.291 0.000 1.035 231 H CA -0.419 55.490 56.048 -0.232 0.000 1.169 231 H CB -0.100 29.322 29.762 -0.567 0.000 1.417 231 H HN 0.122 nan 8.280 nan 0.000 0.567 232 G N 1.150 109.944 108.800 -0.009 0.000 2.957 232 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.207 232 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.207 232 G C 0.838 175.667 174.900 -0.119 0.000 1.389 232 G CA 0.448 45.513 45.100 -0.060 0.000 0.796 232 G HN 0.679 nan 8.290 nan 0.000 0.704 233 G N -2.176 106.568 108.800 -0.094 0.000 2.806 233 G HA2 0.433 4.393 3.960 -0.000 0.000 0.236 233 G HA3 0.433 4.393 3.960 -0.000 0.000 0.236 233 G C 0.394 175.245 174.900 -0.081 0.000 1.387 233 G CA 0.450 45.489 45.100 -0.100 0.000 0.884 233 G HN 2.344 nan 8.290 nan 0.000 0.560 234 G N -2.374 106.385 108.800 -0.068 0.000 2.336 234 G HA2 0.627 4.587 3.960 -0.000 0.000 0.286 234 G HA3 0.627 4.587 3.960 -0.000 0.000 0.286 234 G C -0.017 174.860 174.900 -0.038 0.000 1.269 234 G CA 0.708 45.776 45.100 -0.053 0.000 0.873 234 G HN 2.037 nan 8.290 nan 0.000 0.494 235 E N -1.254 118.927 120.200 -0.030 0.000 2.440 235 E HA 0.124 4.474 4.350 -0.000 0.000 0.246 235 E C 0.515 177.102 176.600 -0.021 0.000 1.165 235 E CA 2.548 58.934 56.400 -0.023 0.000 0.726 235 E CB -1.370 28.319 29.700 -0.019 0.000 1.271 235 E HN 2.636 nan 8.360 nan 0.000 0.397 236 G N 0.051 108.836 108.800 -0.025 0.000 2.662 236 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.558 236 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.558 236 G C 0.380 175.267 174.900 -0.023 0.000 1.081 236 G CA -0.076 45.011 45.100 -0.021 0.000 1.261 236 G HN 0.306 nan 8.290 nan 0.000 0.559 237 R N 0.206 120.688 120.500 -0.029 0.000 3.852 237 R HA -0.349 3.991 4.340 -0.000 0.000 0.396 237 R C 1.084 177.363 176.300 -0.035 0.000 0.269 237 R CA 2.125 58.207 56.100 -0.030 0.000 1.262 237 R CB -1.795 28.500 30.300 -0.008 0.000 0.922 237 R HN 1.888 nan 8.270 nan 0.000 0.581 238 N N -1.596 117.103 118.700 -0.002 0.000 5.004 238 N HA -0.203 4.537 4.740 -0.000 0.000 0.355 238 N C -0.046 175.487 175.510 0.038 0.000 1.431 238 N CA 1.378 54.438 53.050 0.015 0.000 2.808 238 N CB -0.720 37.759 38.487 -0.013 0.000 0.470 238 N HN 0.450 nan 8.380 nan 0.000 0.793 239 F N -0.471 119.427 119.950 -0.088 0.000 1.819 239 F HA 0.346 4.873 4.527 -0.000 0.000 0.232 239 F C 1.495 177.236 175.800 -0.099 0.000 1.257 239 F CA 1.581 59.507 58.000 -0.124 0.000 1.283 239 F CB -0.529 38.376 39.000 -0.158 0.000 1.979 239 F HN 0.848 nan 8.300 nan 0.000 0.161 240 G N 3.263 112.223 108.800 0.268 0.000 2.337 240 G HA2 -0.301 3.658 3.960 -0.000 0.000 0.290 240 G HA3 -0.301 3.658 3.960 -0.000 0.000 0.290 240 G C 0.043 175.021 174.900 0.131 0.000 1.003 240 G CA 1.143 46.306 45.100 0.106 0.000 0.825 240 G HN 0.489 nan 8.290 nan 0.000 0.509 241 K N -1.436 119.167 120.400 0.338 0.000 2.444 241 K HA 0.545 4.865 4.320 -0.000 0.000 0.252 241 K C -0.646 176.089 176.600 0.225 0.000 0.993 241 K CA -1.102 55.364 56.287 0.299 0.000 0.847 241 K CB 1.401 34.119 32.500 0.365 0.000 1.340 241 K HN 0.275 nan 8.250 nan 0.000 0.446 242 H N 0.907 120.150 119.070 0.289 0.000 2.548 242 H HA 0.173 4.729 4.556 -0.000 0.000 0.331 242 H C -2.290 173.290 175.328 0.420 0.000 1.093 242 H CA -1.426 54.753 56.048 0.217 0.000 1.367 242 H CB 0.706 30.552 29.762 0.139 0.000 1.455 242 H HN 0.133 nan 8.280 nan 0.000 0.519 243 P HA -0.057 nan 4.420 nan 0.000 0.259 243 P C -1.087 176.441 177.300 0.381 0.000 1.211 243 P CA 0.283 63.722 63.100 0.566 0.000 0.810 243 P CB 0.109 31.985 31.700 0.295 0.000 0.815 244 V N 0.937 120.996 119.914 0.242 0.000 2.876 244 V HA 0.701 4.821 4.120 -0.000 0.000 0.312 244 V C 0.245 176.307 176.094 -0.053 0.000 1.085 244 V CA -0.988 61.351 62.300 0.065 0.000 0.945 244 V CB 1.568 33.431 31.823 0.066 0.000 1.017 244 V HN 0.483 nan 8.190 nan 0.000 0.428 245 T N 0.625 115.209 114.554 0.049 0.000 2.855 245 T HA 0.287 4.637 4.350 -0.000 0.000 0.314 245 T C -1.457 173.163 174.700 -0.133 0.000 1.077 245 T CA -0.568 61.594 62.100 0.103 0.000 1.095 245 T CB 0.624 69.659 68.868 0.278 0.000 0.987 245 T HN 0.672 nan 8.240 nan 0.000 0.546 246 P HA -0.053 nan 4.420 nan 0.000 0.228 246 P C 0.041 176.598 177.300 -1.237 0.000 1.143 246 P CA 1.083 63.371 63.100 -1.355 0.000 0.771 246 P CB -0.040 30.708 31.700 -1.587 0.000 0.764 247 W N -1.222 119.929 121.300 -0.248 0.000 2.357 247 W HA 0.437 5.097 4.660 -0.000 0.000 0.386 247 W C 0.479 176.931 176.519 -0.112 0.000 0.889 247 W CA -0.366 56.885 57.345 -0.156 0.000 2.425 247 W CB -0.213 29.184 29.460 -0.105 0.000 1.244 247 W HN -0.030 nan 8.180 nan 0.000 0.646 248 G N 2.020 110.812 108.800 -0.013 0.000 2.354 248 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.278 248 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.278 248 G C -0.752 174.188 174.900 0.067 0.000 0.953 248 G CA 0.288 45.402 45.100 0.023 0.000 1.346 248 G HN 0.181 nan 8.290 nan 0.000 0.467 249 V N 1.895 121.854 119.914 0.075 0.000 2.555 249 V HA 0.359 4.479 4.120 -0.000 0.000 0.283 249 V C 0.395 176.536 176.094 0.078 0.000 1.020 249 V CA -1.078 61.267 62.300 0.074 0.000 0.883 249 V CB 1.656 33.531 31.823 0.086 0.000 1.030 249 V HN 0.808 nan 8.190 nan 0.000 0.448 250 Q N 1.743 121.583 119.800 0.067 0.000 2.858 250 Q HA -0.084 4.256 4.340 -0.000 0.000 0.326 250 Q C 0.483 176.533 176.000 0.084 0.000 1.176 250 Q CA 0.827 56.679 55.803 0.081 0.000 1.124 250 Q CB -0.438 28.317 28.738 0.029 0.000 1.044 250 Q HN 0.777 nan 8.270 nan 0.000 0.423 251 T N 1.926 116.549 114.554 0.115 0.000 3.361 251 T HA 0.053 4.403 4.350 -0.000 0.000 0.251 251 T C 0.674 175.431 174.700 0.095 0.000 1.131 251 T CA 0.365 62.530 62.100 0.108 0.000 1.001 251 T CB 0.060 69.009 68.868 0.136 0.000 1.003 251 T HN 0.350 nan 8.240 nan 0.000 0.558 252 K N 0.108 120.559 120.400 0.084 0.000 2.491 252 K HA 0.391 4.711 4.320 -0.000 0.000 0.211 252 K C 1.055 177.682 176.600 0.044 0.000 1.210 252 K CA -0.047 56.280 56.287 0.066 0.000 1.003 252 K CB 1.025 33.571 32.500 0.076 0.000 1.009 252 K HN 0.336 nan 8.250 nan 0.000 0.577 253 G N -0.467 108.355 108.800 0.037 0.000 3.257 253 G HA2 0.488 4.448 3.960 -0.000 0.000 0.205 253 G HA3 0.488 4.448 3.960 -0.000 0.000 0.205 253 G C -1.072 173.838 174.900 0.016 0.000 1.234 253 G CA -0.509 44.602 45.100 0.020 0.000 0.918 253 G HN -0.087 nan 8.290 nan 0.000 0.602 254 K N -2.196 118.207 120.400 0.006 0.000 0.920 254 K HA -0.161 4.159 4.320 -0.000 0.000 0.792 254 K C 0.231 176.835 176.600 0.005 0.000 1.965 254 K CA 1.037 57.326 56.287 0.004 0.000 1.409 254 K CB -0.686 31.817 32.500 0.006 0.000 2.594 254 K HN 0.581 nan 8.250 nan 0.000 0.329 255 K N -0.559 119.842 120.400 0.001 0.000 2.603 255 K HA 0.036 4.356 4.320 -0.000 0.000 0.205 255 K C 0.669 177.266 176.600 -0.005 0.000 1.500 255 K CA 1.354 57.641 56.287 -0.000 0.000 1.059 255 K CB 0.414 32.913 32.500 -0.003 0.000 1.416 255 K HN 0.915 nan 8.250 nan 0.000 0.562 256 T N -1.583 112.965 114.554 -0.010 0.000 10.222 256 T HA -0.309 4.041 4.350 -0.000 0.000 0.382 256 T C 0.364 175.051 174.700 -0.022 0.000 1.698 256 T CA 1.427 63.516 62.100 -0.018 0.000 2.662 256 T CB -1.432 67.424 68.868 -0.020 0.000 2.712 256 T HN 0.210 nan 8.240 nan 0.000 1.066 257 R N 2.268 122.758 120.500 -0.017 0.000 2.435 257 R HA 0.389 4.729 4.340 -0.000 0.000 0.325 257 R C -0.299 175.987 176.300 -0.023 0.000 1.149 257 R CA 0.893 56.981 56.100 -0.019 0.000 0.995 257 R CB -0.424 29.868 30.300 -0.013 0.000 1.008 257 R HN 0.479 nan 8.270 nan 0.000 0.470 258 S N 4.323 120.006 115.700 -0.029 0.000 2.252 258 S HA 0.182 4.652 4.470 -0.000 0.000 0.187 258 S C 0.186 174.763 174.600 -0.038 0.000 1.587 258 S CA -0.756 57.425 58.200 -0.032 0.000 1.215 258 S CB 0.221 63.403 63.200 -0.031 0.000 1.085 258 S HN 0.739 nan 8.310 nan 0.000 0.466 259 N N 3.047 121.722 118.700 -0.041 0.000 2.513 259 N HA 0.116 4.856 4.740 -0.000 0.000 0.196 259 N C 0.737 176.210 175.510 -0.063 0.000 1.041 259 N CA 0.462 53.480 53.050 -0.052 0.000 0.916 259 N CB -0.003 38.451 38.487 -0.056 0.000 1.172 259 N HN 0.707 nan 8.380 nan 0.000 0.444 260 K N 0.108 120.470 120.400 -0.063 0.000 3.445 260 K HA -0.253 4.067 4.320 -0.000 0.000 0.316 260 K C 1.228 177.772 176.600 -0.094 0.000 1.278 260 K CA 1.467 57.714 56.287 -0.067 0.000 0.976 260 K CB -0.477 31.991 32.500 -0.053 0.000 1.238 260 K HN 0.319 nan 8.250 nan 0.000 0.430 261 R N -0.205 120.223 120.500 -0.120 0.000 2.119 261 R HA 0.005 4.345 4.340 -0.000 0.000 0.202 261 R C 1.888 178.010 176.300 -0.296 0.000 1.114 261 R CA 1.292 57.289 56.100 -0.171 0.000 1.089 261 R CB -0.073 30.142 30.300 -0.142 0.000 1.000 261 R HN 0.261 nan 8.270 nan 0.000 0.487 262 T N -1.387 113.002 114.554 -0.275 0.000 3.113 262 T HA 0.035 4.385 4.350 -0.000 0.000 0.256 262 T C 0.787 175.345 174.700 -0.236 0.000 1.131 262 T CA 0.704 62.572 62.100 -0.385 0.000 1.074 262 T CB -0.062 68.707 68.868 -0.166 0.000 0.944 262 T HN 0.131 nan 8.240 nan 0.000 0.516 263 D N 2.424 122.734 120.400 -0.149 0.000 2.203 263 D HA -0.155 4.485 4.640 -0.000 0.000 0.199 263 D C 1.887 178.162 176.300 -0.043 0.000 0.997 263 D CA 1.519 55.477 54.000 -0.070 0.000 0.863 263 D CB -0.261 40.502 40.800 -0.062 0.000 0.928 263 D HN 0.609 nan 8.370 nan 0.000 0.458 264 K N 0.489 120.824 120.400 -0.108 0.000 2.148 264 K HA -0.078 4.242 4.320 -0.000 0.000 0.204 264 K C 1.183 177.919 176.600 0.226 0.000 1.050 264 K CA 0.962 57.244 56.287 -0.008 0.000 0.942 264 K CB -0.531 31.921 32.500 -0.080 0.000 0.724 264 K HN 0.225 nan 8.250 nan 0.000 0.446 265 F N 1.046 121.000 119.950 0.007 0.000 2.696 265 F HA 0.291 4.817 4.527 -0.000 0.000 0.296 265 F C 0.062 175.879 175.800 0.028 0.000 1.181 265 F CA -0.695 57.325 58.000 0.033 0.000 1.411 265 F CB 0.116 39.151 39.000 0.059 0.000 1.014 265 F HN -0.085 nan 8.300 nan 0.000 0.512 266 I N -0.040 120.639 120.570 0.181 0.000 2.619 266 I HA 0.155 4.325 4.170 -0.000 0.000 0.292 266 I C 0.408 176.567 176.117 0.070 0.000 1.100 266 I CA -0.588 60.775 61.300 0.105 0.000 1.043 266 I CB 2.410 40.452 38.000 0.070 0.000 1.239 266 I HN -0.193 nan 8.210 nan 0.000 0.420 267 V N 2.663 122.611 119.914 0.057 0.000 2.870 267 V HA 0.366 4.485 4.120 -0.000 0.000 0.232 267 V C 0.848 176.960 176.094 0.031 0.000 1.161 267 V CA 0.041 62.365 62.300 0.040 0.000 1.204 267 V CB -0.167 31.679 31.823 0.038 0.000 1.003 267 V HN 0.576 nan 8.190 nan 0.000 0.499 268 R N 1.811 122.329 120.500 0.031 0.000 2.272 268 R HA 0.400 4.740 4.340 -0.000 0.000 0.323 268 R C -0.496 175.819 176.300 0.024 0.000 1.002 268 R CA -0.469 55.646 56.100 0.025 0.000 0.900 268 R CB 0.920 31.234 30.300 0.024 0.000 1.151 268 R HN 0.347 nan 8.270 nan 0.000 0.507 269 R N 2.341 122.853 120.500 0.020 0.000 2.585 269 R HA -0.006 4.334 4.340 -0.000 0.000 0.275 269 R C 0.534 176.843 176.300 0.016 0.000 1.018 269 R CA 0.129 56.240 56.100 0.018 0.000 1.072 269 R CB 0.467 30.776 30.300 0.013 0.000 0.953 269 R HN 0.469 nan 8.270 nan 0.000 0.419 270 R N 1.627 122.136 120.500 0.015 0.000 2.566 270 R HA -0.090 4.250 4.340 -0.000 0.000 0.273 270 R C -0.311 175.996 176.300 0.012 0.000 0.981 270 R CA 0.820 56.927 56.100 0.012 0.000 1.091 270 R CB 0.455 30.761 30.300 0.009 0.000 0.924 270 R HN 0.580 nan 8.270 nan 0.000 0.411 271 S N 0.000 115.707 115.700 0.012 0.000 2.498 271 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 271 S CA 0.000 58.207 58.200 0.012 0.000 1.107 271 S CB 0.000 63.208 63.200 0.013 0.000 0.593 271 S HN 0.000 nan 8.310 nan 0.000 0.517