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 3i1r_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 0.000 177.606 177.584 0.037 0.000 1.274 1 A CA 0.000 52.058 52.037 0.035 0.000 0.836 1 A CB 0.000 19.016 19.000 0.027 0.000 0.831 2 V N 0.331 120.265 119.914 0.034 0.000 2.713 2 V HA 0.961 5.081 4.120 -0.000 0.000 0.307 2 V C -0.377 175.734 176.094 0.028 0.000 1.052 2 V CA -0.570 61.750 62.300 0.033 0.000 0.967 2 V CB 1.467 33.309 31.823 0.032 0.000 1.019 2 V HN 1.294 nan 8.190 nan 0.000 0.459 3 V N 3.175 123.105 119.914 0.028 0.000 2.841 3 V HA 0.568 4.687 4.120 -0.000 0.000 0.310 3 V C -0.309 175.801 176.094 0.026 0.000 1.090 3 V CA -0.976 61.339 62.300 0.024 0.000 0.930 3 V CB 1.924 33.761 31.823 0.022 0.000 1.014 3 V HN 1.023 nan 8.190 nan 0.000 0.425 4 K N 1.386 121.799 120.400 0.022 0.000 2.110 4 K HA 0.681 5.000 4.320 -0.000 0.000 0.263 4 K C -0.903 175.707 176.600 0.017 0.000 0.975 4 K CA -0.406 55.895 56.287 0.023 0.000 0.895 4 K CB 1.484 33.997 32.500 0.020 0.000 1.060 4 K HN 0.711 nan 8.250 nan 0.000 0.448 5 C N 1.845 121.155 119.300 0.016 0.000 2.364 5 C HA 0.312 4.772 4.460 -0.000 0.000 0.356 5 C C 0.421 175.409 174.990 -0.004 0.000 1.201 5 C CA -1.039 57.985 59.018 0.010 0.000 2.227 5 C CB 0.278 28.028 27.740 0.017 0.000 2.387 5 C HN 0.696 nan 8.230 nan 0.000 0.546 6 K N 2.542 122.939 120.400 -0.006 0.000 2.258 6 K HA 0.193 4.513 4.320 -0.000 0.000 0.264 6 K C -2.072 174.513 176.600 -0.025 0.000 1.007 6 K CA -0.664 55.614 56.287 -0.015 0.000 0.941 6 K CB 0.445 32.940 32.500 -0.010 0.000 0.966 6 K HN 0.469 nan 8.250 nan 0.000 0.480 7 P HA 0.029 nan 4.420 nan 0.000 0.214 7 P C 0.207 177.485 177.300 -0.037 0.000 1.807 7 P CA -0.064 63.002 63.100 -0.056 0.000 0.921 7 P CB -0.643 31.008 31.700 -0.082 0.000 1.835 8 T N -2.548 111.993 114.554 -0.021 0.000 3.320 8 T HA 0.112 4.462 4.350 -0.000 0.000 0.258 8 T C 0.435 175.128 174.700 -0.011 0.000 1.176 8 T CA 0.081 62.173 62.100 -0.013 0.000 1.037 8 T CB -1.118 67.747 68.868 -0.005 0.000 0.958 8 T HN 0.379 nan 8.240 nan 0.000 0.545 9 S N -0.610 115.080 115.700 -0.018 0.000 2.677 9 S HA 0.268 4.738 4.470 -0.000 0.000 0.328 9 S C -3.510 171.078 174.600 -0.020 0.000 0.762 9 S CA -1.533 56.660 58.200 -0.012 0.000 0.740 9 S CB 0.225 63.425 63.200 0.001 0.000 1.010 9 S HN 0.113 nan 8.310 nan 0.000 0.528 10 P HA 0.381 nan 4.420 nan 0.000 0.265 10 P C 1.305 178.599 177.300 -0.010 0.000 1.187 10 P CA 1.685 64.768 63.100 -0.028 0.000 0.766 10 P CB 0.137 31.827 31.700 -0.016 0.000 0.820 11 G N 2.252 111.051 108.800 -0.001 0.000 2.195 11 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.246 11 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.246 11 G C 1.032 175.942 174.900 0.018 0.000 0.984 11 G CA 0.424 45.532 45.100 0.012 0.000 0.633 11 G HN 0.636 nan 8.290 nan 0.000 0.525 12 R N 0.288 120.791 120.500 0.005 0.000 2.412 12 R HA 0.359 4.699 4.340 -0.000 0.000 0.212 12 R C 2.176 178.466 176.300 -0.016 0.000 0.878 12 R CA 1.000 57.108 56.100 0.014 0.000 1.022 12 R CB -0.463 29.846 30.300 0.014 0.000 1.265 12 R HN 0.350 nan 8.270 nan 0.000 0.620 13 R N -0.539 119.916 120.500 -0.075 0.000 2.091 13 R HA -0.164 4.176 4.340 -0.000 0.000 0.238 13 R C 0.717 176.899 176.300 -0.197 0.000 1.136 13 R CA 2.207 58.205 56.100 -0.171 0.000 0.959 13 R CB -0.360 29.772 30.300 -0.281 0.000 0.856 13 R HN 0.419 nan 8.270 nan 0.000 0.437 14 H N -0.672 118.399 119.070 0.000 0.000 2.539 14 H HA 0.183 4.739 4.556 -0.000 0.000 0.267 14 H C -0.005 175.324 175.328 0.002 0.000 0.982 14 H CA -0.276 55.770 56.048 -0.002 0.000 1.146 14 H CB 0.568 30.324 29.762 -0.009 0.000 1.382 14 H HN -0.064 nan 8.280 nan 0.000 0.577 15 V N 1.766 121.737 119.914 0.095 0.000 2.763 15 V HA 0.002 4.122 4.120 -0.000 0.000 0.306 15 V C 0.184 176.316 176.094 0.063 0.000 1.059 15 V CA 0.081 62.426 62.300 0.076 0.000 1.138 15 V CB 1.335 33.200 31.823 0.070 0.000 0.940 15 V HN 0.010 nan 8.190 nan 0.000 0.489 16 V N 5.432 125.380 119.914 0.057 0.000 2.488 16 V HA 0.383 4.503 4.120 -0.000 0.000 0.293 16 V C 0.076 176.198 176.094 0.045 0.000 1.027 16 V CA -1.024 61.303 62.300 0.045 0.000 0.862 16 V CB 1.466 33.311 31.823 0.037 0.000 1.008 16 V HN 0.801 nan 8.190 nan 0.000 0.428 17 K N 2.109 122.537 120.400 0.047 0.000 2.127 17 K HA 0.696 5.015 4.320 -0.000 0.000 0.240 17 K C -0.647 175.982 176.600 0.049 0.000 1.024 17 K CA -0.584 55.734 56.287 0.052 0.000 0.918 17 K CB 2.628 35.155 32.500 0.044 0.000 1.108 17 K HN 0.409 nan 8.250 nan 0.000 0.485 18 V N 1.888 121.838 119.914 0.061 0.000 2.516 18 V HA 0.183 4.302 4.120 -0.000 0.000 0.271 18 V C -1.221 174.917 176.094 0.073 0.000 0.992 18 V CA -0.693 61.647 62.300 0.068 0.000 0.857 18 V CB 1.195 33.069 31.823 0.085 0.000 1.047 18 V HN 0.465 nan 8.190 nan 0.000 0.455 19 V N 3.575 123.520 119.914 0.051 0.000 2.370 19 V HA 0.613 4.733 4.120 -0.000 0.000 0.283 19 V C -0.142 175.978 176.094 0.043 0.000 1.023 19 V CA -0.433 61.891 62.300 0.040 0.000 0.857 19 V CB 1.372 33.206 31.823 0.019 0.000 0.985 19 V HN 0.883 nan 8.190 nan 0.000 0.443 20 N N 6.129 124.860 118.700 0.053 0.000 2.469 20 N HA 0.481 5.221 4.740 -0.000 0.000 0.253 20 N C -1.381 174.153 175.510 0.041 0.000 0.970 20 N CA -1.803 51.280 53.050 0.054 0.000 0.940 20 N CB 2.254 40.787 38.487 0.076 0.000 1.128 20 N HN 0.537 nan 8.380 nan 0.000 0.503 21 P HA -0.205 nan 4.420 nan 0.000 0.215 21 P C 0.417 177.734 177.300 0.028 0.000 1.157 21 P CA 1.364 64.477 63.100 0.020 0.000 0.863 21 P CB 0.016 31.726 31.700 0.017 0.000 0.787 22 E N -0.594 119.627 120.200 0.036 0.000 2.520 22 E HA 0.015 4.365 4.350 -0.000 0.000 0.201 22 E C 0.402 177.039 176.600 0.061 0.000 1.122 22 E CA -0.047 56.377 56.400 0.041 0.000 0.896 22 E CB -0.359 29.362 29.700 0.035 0.000 0.891 22 E HN 0.167 nan 8.360 nan 0.000 0.533 23 L N 2.111 123.374 121.223 0.067 0.000 2.375 23 L HA 0.224 4.564 4.340 -0.000 0.000 0.271 23 L C 0.447 177.382 176.870 0.109 0.000 1.107 23 L CA -0.468 54.432 54.840 0.100 0.000 0.806 23 L CB 0.834 42.957 42.059 0.107 0.000 1.146 23 L HN 0.310 nan 8.230 nan 0.000 0.447 24 H N 3.366 122.466 119.070 0.050 0.000 2.757 24 H HA 0.148 4.704 4.556 -0.000 0.000 0.370 24 H C -0.604 174.743 175.328 0.031 0.000 1.172 24 H CA 0.430 56.503 56.048 0.042 0.000 1.426 24 H CB 0.656 30.453 29.762 0.059 0.000 1.438 24 H HN 0.363 nan 8.280 nan 0.000 0.612 25 K N 2.700 122.650 120.400 -0.749 0.000 2.376 25 K HA 0.487 4.807 4.320 -0.000 0.000 0.257 25 K C -0.196 176.094 176.600 -0.517 0.000 0.939 25 K CA -0.168 55.845 56.287 -0.456 0.000 0.809 25 K CB 1.899 34.222 32.500 -0.294 0.000 1.121 25 K HN 1.044 nan 8.250 nan 0.000 0.425 26 G N 2.316 110.993 108.800 -0.204 0.000 2.627 26 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.214 26 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.214 26 G C -0.997 173.948 174.900 0.076 0.000 1.331 26 G CA -0.923 44.135 45.100 -0.071 0.000 0.891 26 G HN 0.452 nan 8.290 nan 0.000 0.539 27 K N 2.045 122.507 120.400 0.103 0.000 2.561 27 K HA 0.281 4.601 4.320 -0.000 0.000 0.280 27 K C -0.982 175.755 176.600 0.228 0.000 0.975 27 K CA 0.432 56.802 56.287 0.138 0.000 1.024 27 K CB 0.324 32.885 32.500 0.102 0.000 0.883 27 K HN 0.495 nan 8.250 nan 0.000 0.496 28 P HA 0.031 nan 4.420 nan 0.000 0.307 28 P C -0.630 176.817 177.300 0.245 0.000 1.306 28 P CA -0.377 62.870 63.100 0.246 0.000 0.742 28 P CB 0.325 32.163 31.700 0.229 0.000 1.349 29 F N 0.217 120.244 119.950 0.128 0.000 2.423 29 F HA 0.419 4.945 4.527 -0.001 0.000 0.356 29 F C 1.438 177.262 175.800 0.041 0.000 1.170 29 F CA -0.748 57.263 58.000 0.018 0.000 1.163 29 F CB -0.519 38.399 39.000 -0.136 0.000 1.318 29 F HN 0.422 nan 8.300 nan 0.000 0.569 30 A N 7.464 130.097 122.820 -0.311 0.000 1.909 30 A HA -0.219 4.101 4.320 -0.000 0.000 0.221 30 A C -0.415 176.947 177.584 -0.370 0.000 1.223 30 A CA 2.176 54.049 52.037 -0.273 0.000 0.658 30 A CB -2.164 16.710 19.000 -0.210 0.000 0.831 30 A HN 0.667 nan 8.150 nan 0.000 0.462 31 P HA -0.034 nan 4.420 nan 0.000 0.226 31 P C 0.808 177.985 177.300 -0.205 0.000 1.153 31 P CA 0.778 63.623 63.100 -0.426 0.000 0.777 31 P CB -0.129 31.269 31.700 -0.502 0.000 0.794 32 L N -0.814 120.328 121.223 -0.136 0.000 2.688 32 L HA 0.212 4.552 4.340 -0.000 0.000 0.234 32 L C 0.944 177.874 176.870 0.099 0.000 1.192 32 L CA -0.194 54.708 54.840 0.103 0.000 0.984 32 L CB -0.299 41.956 42.059 0.326 0.000 1.232 32 L HN -0.061 nan 8.230 nan 0.000 0.465 33 L N 0.525 121.767 121.223 0.031 0.000 2.365 33 L HA 0.524 4.863 4.340 -0.000 0.000 0.267 33 L C -0.181 176.725 176.870 0.060 0.000 1.033 33 L CA -0.498 54.366 54.840 0.041 0.000 0.802 33 L CB 1.840 43.920 42.059 0.036 0.000 1.267 33 L HN 0.166 nan 8.230 nan 0.000 0.457 34 E N -0.005 120.260 120.200 0.108 0.000 2.401 34 E HA 0.263 4.613 4.350 -0.000 0.000 0.283 34 E C -1.503 175.182 176.600 0.142 0.000 1.053 34 E CA -1.034 55.438 56.400 0.121 0.000 0.842 34 E CB 1.248 31.032 29.700 0.140 0.000 1.222 34 E HN 0.186 nan 8.360 nan 0.000 0.429 35 K N 0.863 121.319 120.400 0.093 0.000 2.534 35 K HA -0.129 4.191 4.320 -0.000 0.000 0.270 35 K C -0.190 176.456 176.600 0.078 0.000 0.977 35 K CA 0.963 57.295 56.287 0.074 0.000 0.952 35 K CB 0.112 32.641 32.500 0.048 0.000 0.881 35 K HN 0.666 nan 8.250 nan 0.000 0.519 36 N N -1.193 117.536 118.700 0.049 0.000 3.132 36 N HA -0.049 4.691 4.740 -0.000 0.000 0.292 36 N C -1.286 174.227 175.510 0.004 0.000 0.904 36 N CA 0.774 53.834 53.050 0.018 0.000 1.334 36 N CB 0.392 38.903 38.487 0.040 0.000 1.159 36 N HN 0.539 nan 8.380 nan 0.000 1.241 37 S N 1.032 116.743 115.700 0.018 0.000 2.881 37 S HA -0.101 4.369 4.470 -0.000 0.000 0.852 37 S C -0.541 174.065 174.600 0.009 0.000 0.877 37 S CA -0.031 58.177 58.200 0.013 0.000 1.464 37 S CB -0.621 62.584 63.200 0.009 0.000 1.049 37 S HN 0.292 nan 8.310 nan 0.000 0.322 38 K N 2.761 123.171 120.400 0.017 0.000 2.188 38 K HA 0.348 4.668 4.320 -0.000 0.000 0.246 38 K C 1.449 178.056 176.600 0.012 0.000 1.026 38 K CA 0.178 56.477 56.287 0.019 0.000 0.871 38 K CB 0.214 32.731 32.500 0.028 0.000 1.042 38 K HN 1.009 nan 8.250 nan 0.000 0.509 39 S N -2.163 113.545 115.700 0.014 0.000 2.817 39 S HA 0.160 4.630 4.470 -0.000 0.000 0.262 39 S C 1.104 175.711 174.600 0.013 0.000 1.051 39 S CA 0.135 58.340 58.200 0.009 0.000 1.185 39 S CB 0.370 63.572 63.200 0.003 0.000 1.152 39 S HN 0.911 nan 8.310 nan 0.000 0.653 40 G N 1.694 110.505 108.800 0.019 0.000 2.309 40 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.286 40 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.286 40 G C 1.312 176.223 174.900 0.017 0.000 1.002 40 G CA 0.617 45.729 45.100 0.020 0.000 0.786 40 G HN 1.948 nan 8.290 nan 0.000 0.511 41 G N -1.752 107.059 108.800 0.017 0.000 2.166 41 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.260 41 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.260 41 G C 0.523 175.428 174.900 0.009 0.000 0.986 41 G CA 1.257 46.365 45.100 0.014 0.000 0.683 41 G HN 0.991 nan 8.290 nan 0.000 0.527 42 R N -0.150 120.355 120.500 0.008 0.000 2.532 42 R HA 0.443 4.783 4.340 -0.000 0.000 0.272 42 R C 0.825 177.127 176.300 0.003 0.000 1.032 42 R CA -0.466 55.638 56.100 0.007 0.000 1.089 42 R CB 0.673 30.977 30.300 0.007 0.000 1.098 42 R HN 0.357 nan 8.270 nan 0.000 0.526 43 N N 0.243 118.945 118.700 0.003 0.000 2.332 43 N HA -0.063 4.677 4.740 -0.000 0.000 0.282 43 N C 0.590 176.099 175.510 -0.001 0.000 1.288 43 N CA -0.395 52.654 53.050 -0.000 0.000 0.949 43 N CB 0.423 38.910 38.487 -0.000 0.000 1.108 43 N HN 0.598 nan 8.380 nan 0.000 0.542 44 N N -0.020 118.678 118.700 -0.003 0.000 2.336 44 N HA -0.008 4.732 4.740 -0.000 0.000 0.189 44 N C -0.165 175.345 175.510 -0.001 0.000 1.113 44 N CA 0.547 53.595 53.050 -0.002 0.000 0.858 44 N CB -0.173 38.312 38.487 -0.004 0.000 0.970 44 N HN 0.366 nan 8.380 nan 0.000 0.471 45 N N -0.023 118.677 118.700 0.000 0.000 2.325 45 N HA 0.135 4.875 4.740 -0.000 0.000 0.182 45 N C 0.978 176.491 175.510 0.004 0.000 1.088 45 N CA 0.902 53.953 53.050 0.002 0.000 0.879 45 N CB 0.480 38.968 38.487 0.003 0.000 0.983 45 N HN 0.490 nan 8.380 nan 0.000 0.471 46 G N 0.654 109.457 108.800 0.005 0.000 2.176 46 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.253 46 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.253 46 G C 0.087 174.992 174.900 0.008 0.000 0.979 46 G CA -0.167 44.937 45.100 0.006 0.000 0.641 46 G HN 0.142 nan 8.290 nan 0.000 0.530 47 R N 0.403 120.909 120.500 0.010 0.000 2.390 47 R HA 0.459 4.799 4.340 -0.000 0.000 0.291 47 R C 1.066 177.376 176.300 0.017 0.000 1.070 47 R CA -0.871 55.239 56.100 0.016 0.000 1.014 47 R CB 0.327 30.639 30.300 0.021 0.000 1.007 47 R HN 0.399 nan 8.270 nan 0.000 0.466 48 I N 2.126 122.708 120.570 0.019 0.000 2.741 48 I HA -0.143 4.026 4.170 -0.000 0.000 0.288 48 I C 1.313 177.451 176.117 0.034 0.000 1.192 48 I CA 0.778 62.089 61.300 0.019 0.000 1.426 48 I CB 0.369 38.376 38.000 0.011 0.000 1.367 48 I HN 0.565 nan 8.210 nan 0.000 0.563 49 T N 3.130 117.698 114.554 0.023 0.000 3.114 49 T HA 0.057 4.407 4.350 -0.000 0.000 0.240 49 T C 0.601 175.315 174.700 0.024 0.000 0.983 49 T CA 0.561 62.673 62.100 0.021 0.000 1.151 49 T CB 0.453 69.322 68.868 0.002 0.000 0.974 49 T HN 0.565 nan 8.240 nan 0.000 0.442 50 T N 2.914 117.477 114.554 0.015 0.000 2.786 50 T HA 0.530 4.880 4.350 -0.000 0.000 0.283 50 T C 0.033 174.722 174.700 -0.019 0.000 0.992 50 T CA -0.584 61.526 62.100 0.018 0.000 0.954 50 T CB 2.016 70.899 68.868 0.025 0.000 0.934 50 T HN 0.083 nan 8.240 nan 0.000 0.440 51 R N 0.967 121.409 120.500 -0.098 0.000 3.073 51 R HA 0.162 4.502 4.340 -0.000 0.000 0.290 51 R C 0.642 176.783 176.300 -0.265 0.000 1.130 51 R CA 0.308 56.204 56.100 -0.341 0.000 1.186 51 R CB -0.081 29.742 30.300 -0.794 0.000 1.166 51 R HN 0.922 nan 8.270 nan 0.000 0.563 52 H N -2.648 116.448 119.070 0.044 0.000 3.141 52 H HA -0.191 4.364 4.556 -0.000 0.000 0.260 52 H C -0.625 174.724 175.328 0.034 0.000 1.132 52 H CA 0.625 56.693 56.048 0.034 0.000 1.171 52 H CB -1.528 28.255 29.762 0.034 0.000 1.274 52 H HN 0.284 nan 8.280 nan 0.000 0.329 53 I N 0.758 121.382 120.570 0.088 0.000 2.404 53 I HA 0.590 4.760 4.170 -0.000 0.000 0.293 53 I C 0.792 176.943 176.117 0.056 0.000 0.992 53 I CA 0.283 61.628 61.300 0.074 0.000 1.149 53 I CB 1.988 40.022 38.000 0.056 0.000 1.315 53 I HN 0.396 nan 8.210 nan 0.000 0.446 54 G N 3.208 112.045 108.800 0.062 0.000 2.337 54 G HA2 0.470 4.430 3.960 -0.000 0.000 0.310 54 G HA3 0.470 4.430 3.960 -0.000 0.000 0.310 54 G C -0.517 174.421 174.900 0.063 0.000 1.534 54 G CA -0.136 44.996 45.100 0.054 0.000 0.982 54 G HN 1.168 nan 8.290 nan 0.000 0.672 55 G N -0.838 107.997 108.800 0.058 0.000 2.750 55 G HA2 0.475 4.434 3.960 -0.000 0.000 0.228 55 G HA3 0.475 4.434 3.960 -0.000 0.000 0.228 55 G C 1.412 176.369 174.900 0.094 0.000 1.367 55 G CA 1.303 46.444 45.100 0.068 0.000 0.871 55 G HN 3.191 nan 8.290 nan 0.000 0.560 56 G N -1.990 106.886 108.800 0.127 0.000 2.690 56 G HA2 0.317 4.277 3.960 -0.000 0.000 0.686 56 G HA3 0.317 4.277 3.960 -0.000 0.000 0.686 56 G C -0.005 174.990 174.900 0.158 0.000 1.277 56 G CA 0.655 45.866 45.100 0.185 0.000 0.799 56 G HN 1.908 nan 8.290 nan 0.000 0.613 57 H N 0.776 119.913 119.070 0.113 0.000 2.830 57 H HA 0.111 4.667 4.556 -0.000 0.000 0.382 57 H C 1.830 177.193 175.328 0.059 0.000 1.423 57 H CA 1.125 57.211 56.048 0.062 0.000 1.464 57 H CB 0.975 30.752 29.762 0.024 0.000 1.495 57 H HN 0.627 nan 8.280 nan 0.000 0.617 58 K N 0.195 120.595 120.400 -0.000 0.000 1.984 58 K HA -0.106 4.214 4.320 -0.000 0.000 0.209 58 K C -0.249 176.435 176.600 0.140 0.000 1.046 58 K CA 1.383 57.695 56.287 0.041 0.000 0.934 58 K CB 0.009 32.493 32.500 -0.027 0.000 0.717 58 K HN 0.718 nan 8.250 nan 0.000 0.438 59 Q N -0.688 119.241 119.800 0.216 0.000 2.336 59 Q HA -0.149 4.191 4.340 -0.000 0.000 0.332 59 Q C -1.380 174.705 176.000 0.141 0.000 1.265 59 Q CA 0.468 56.373 55.803 0.170 0.000 0.828 59 Q CB -1.895 26.934 28.738 0.151 0.000 0.984 59 Q HN 0.454 nan 8.270 nan 0.000 0.317 60 A N 2.874 125.779 122.820 0.142 0.000 2.312 60 A HA 0.681 5.001 4.320 -0.000 0.000 0.328 60 A C -1.069 176.626 177.584 0.185 0.000 1.158 60 A CA -0.485 51.637 52.037 0.142 0.000 0.821 60 A CB 0.851 19.916 19.000 0.109 0.000 1.170 60 A HN 0.539 nan 8.150 nan 0.000 0.490 61 Y N 2.326 122.648 120.300 0.037 0.000 2.313 61 Y HA 0.439 4.989 4.550 -0.000 0.000 0.332 61 Y C 0.295 176.204 175.900 0.014 0.000 1.071 61 Y CA -0.930 57.185 58.100 0.024 0.000 1.169 61 Y CB 0.714 39.194 38.460 0.034 0.000 1.192 61 Y HN 0.606 nan 8.280 nan 0.000 0.487 62 R N 6.886 127.052 120.500 -0.556 0.000 2.312 62 R HA 0.183 4.523 4.340 -0.000 0.000 0.311 62 R C 0.711 176.470 176.300 -0.901 0.000 1.004 62 R CA -0.474 55.272 56.100 -0.591 0.000 0.902 62 R CB 1.031 30.916 30.300 -0.692 0.000 1.073 62 R HN 0.826 nan 8.270 nan 0.000 0.457 63 I N 1.109 121.441 120.570 -0.397 0.000 2.113 63 I HA -0.183 3.987 4.170 -0.000 0.000 0.238 63 I C 0.587 176.552 176.117 -0.254 0.000 1.070 63 I CA 1.021 62.153 61.300 -0.280 0.000 1.332 63 I CB -0.319 37.674 38.000 -0.011 0.000 1.044 63 I HN 0.344 nan 8.210 nan 0.000 0.402 64 V N 2.744 122.556 119.914 -0.168 0.000 3.559 64 V HA -0.190 3.930 4.120 -0.000 0.000 0.476 64 V C 0.136 175.979 176.094 -0.418 0.000 0.682 64 V CA 0.002 62.107 62.300 -0.326 0.000 1.988 64 V CB -1.293 30.179 31.823 -0.585 0.000 2.423 64 V HN 0.585 nan 8.190 nan 0.000 0.500 65 D N 4.905 125.169 120.400 -0.226 0.000 2.349 65 D HA 0.174 4.814 4.640 -0.000 0.000 0.266 65 D C 0.577 176.758 176.300 -0.198 0.000 1.293 65 D CA 0.239 54.163 54.000 -0.126 0.000 0.926 65 D CB 0.241 41.038 40.800 -0.006 0.000 1.090 65 D HN 0.426 nan 8.370 nan 0.000 0.502 66 F N 2.300 122.289 119.950 0.065 0.000 2.530 66 F HA 0.100 4.627 4.527 -0.000 0.000 0.292 66 F C 2.287 178.117 175.800 0.051 0.000 1.109 66 F CA 0.046 58.081 58.000 0.058 0.000 1.450 66 F CB 0.343 39.375 39.000 0.053 0.000 1.114 66 F HN 0.260 nan 8.300 nan 0.000 0.560 67 K N 0.072 120.594 120.400 0.204 0.000 2.103 67 K HA -0.011 4.309 4.320 -0.000 0.000 0.204 67 K C 0.094 176.751 176.600 0.096 0.000 1.052 67 K CA 0.489 56.853 56.287 0.129 0.000 0.945 67 K CB 0.007 32.561 32.500 0.091 0.000 0.722 67 K HN -0.068 nan 8.250 nan 0.000 0.443 68 R N 1.870 122.422 120.500 0.086 0.000 2.873 68 R HA -0.116 4.223 4.340 -0.000 0.000 0.281 68 R C -0.554 175.777 176.300 0.053 0.000 0.933 68 R CA 0.238 56.384 56.100 0.077 0.000 0.712 68 R CB -1.702 28.649 30.300 0.084 0.000 1.780 68 R HN 0.434 nan 8.270 nan 0.000 0.488 69 N N 1.989 120.704 118.700 0.025 0.000 1.785 69 N HA 0.174 4.914 4.740 -0.000 0.000 0.207 69 N C 0.097 175.581 175.510 -0.043 0.000 1.228 69 N CA -0.447 52.597 53.050 -0.010 0.000 0.988 69 N CB -0.027 38.442 38.487 -0.030 0.000 1.281 69 N HN 0.160 nan 8.380 nan 0.000 0.374 70 K N 1.424 121.747 120.400 -0.129 0.000 3.177 70 K HA -0.153 4.167 4.320 -0.000 0.000 0.266 70 K C -1.244 175.304 176.600 -0.087 0.000 0.937 70 K CA 0.592 56.739 56.287 -0.232 0.000 0.702 70 K CB -1.805 30.318 32.500 -0.628 0.000 1.365 70 K HN 0.498 nan 8.250 nan 0.000 0.466 71 D N 0.279 120.652 120.400 -0.045 0.000 2.458 71 D HA 0.285 4.925 4.640 -0.000 0.000 0.243 71 D C 1.534 177.829 176.300 -0.007 0.000 1.146 71 D CA 1.504 55.499 54.000 -0.009 0.000 0.877 71 D CB 0.605 41.400 40.800 -0.008 0.000 1.176 71 D HN 0.423 nan 8.370 nan 0.000 0.461 72 G N 2.146 110.955 108.800 0.016 0.000 2.527 72 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.218 72 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.218 72 G C 0.355 175.277 174.900 0.036 0.000 1.177 72 G CA -0.216 44.894 45.100 0.016 0.000 0.695 72 G HN 0.526 nan 8.290 nan 0.000 0.517 73 I N 3.456 124.049 120.570 0.040 0.000 2.668 73 I HA 0.250 4.420 4.170 -0.000 0.000 0.285 73 I C -1.989 174.252 176.117 0.207 0.000 1.168 73 I CA -1.054 60.303 61.300 0.095 0.000 1.424 73 I CB 0.109 38.135 38.000 0.043 0.000 1.377 73 I HN 0.058 nan 8.210 nan 0.000 0.560 74 P HA 0.534 nan 4.420 nan 0.000 0.281 74 P C -0.880 176.426 177.300 0.009 0.000 1.264 74 P CA -0.404 62.741 63.100 0.075 0.000 0.824 74 P CB 1.395 33.106 31.700 0.017 0.000 1.092 75 A N 0.428 123.138 122.820 -0.184 0.000 2.587 75 A HA 0.573 4.893 4.320 -0.000 0.000 0.293 75 A C -0.046 177.388 177.584 -0.251 0.000 1.087 75 A CA -0.451 51.367 52.037 -0.365 0.000 0.692 75 A CB 1.099 19.535 19.000 -0.941 0.000 1.291 75 A HN 0.377 nan 8.150 nan 0.000 0.407 76 V N -0.549 119.229 119.914 -0.227 0.000 3.346 76 V HA 0.479 4.599 4.120 -0.000 0.000 0.309 76 V C 0.617 176.623 176.094 -0.147 0.000 1.457 76 V CA 0.384 62.592 62.300 -0.154 0.000 1.069 76 V CB -0.528 31.225 31.823 -0.117 0.000 0.944 76 V HN 2.484 nan 8.190 nan 0.000 0.449 77 V N 0.823 120.627 119.914 -0.183 0.000 4.156 77 V HA -0.271 3.849 4.120 -0.000 0.000 0.472 77 V C 1.047 177.064 176.094 -0.128 0.000 0.683 77 V CA 1.824 64.032 62.300 -0.153 0.000 1.888 77 V CB -1.029 30.727 31.823 -0.112 0.000 2.269 77 V HN 0.831 nan 8.190 nan 0.000 0.499 78 E N 5.842 125.951 120.200 -0.152 0.000 2.086 78 E HA 0.090 4.440 4.350 -0.000 0.000 0.190 78 E C 0.964 177.505 176.600 -0.098 0.000 0.975 78 E CA 1.166 57.486 56.400 -0.133 0.000 0.813 78 E CB 0.235 29.827 29.700 -0.181 0.000 0.768 78 E HN 1.006 nan 8.360 nan 0.000 0.457 79 R N -0.295 120.145 120.500 -0.099 0.000 2.716 79 R HA 0.450 4.790 4.340 -0.000 0.000 0.271 79 R C -1.480 174.814 176.300 -0.010 0.000 1.028 79 R CA -0.747 55.325 56.100 -0.047 0.000 0.883 79 R CB 0.740 31.001 30.300 -0.064 0.000 1.250 79 R HN -0.141 nan 8.270 nan 0.000 0.465 80 L N 1.858 123.103 121.223 0.035 0.000 2.265 80 L HA 0.452 4.792 4.340 -0.000 0.000 0.289 80 L C -0.065 176.870 176.870 0.108 0.000 1.033 80 L CA -0.490 54.386 54.840 0.060 0.000 0.814 80 L CB 1.434 43.526 42.059 0.055 0.000 1.203 80 L HN 0.624 nan 8.230 nan 0.000 0.423 81 E N 1.452 121.721 120.200 0.115 0.000 2.243 81 E HA 0.287 4.637 4.350 -0.000 0.000 0.260 81 E C -1.435 175.242 176.600 0.129 0.000 0.985 81 E CA -0.860 55.634 56.400 0.156 0.000 0.858 81 E CB 2.005 31.802 29.700 0.162 0.000 1.210 81 E HN 0.348 nan 8.360 nan 0.000 0.411 82 Y N 1.296 121.616 120.300 0.033 0.000 2.313 82 Y HA 0.191 4.741 4.550 0.000 0.000 0.332 82 Y C -0.791 175.087 175.900 -0.036 0.000 1.071 82 Y CA -0.301 57.799 58.100 0.001 0.000 1.169 82 Y CB 0.936 39.401 38.460 0.008 0.000 1.192 82 Y HN 0.331 nan 8.280 nan 0.000 0.487 83 D N 7.680 127.856 120.400 -0.374 0.000 2.408 83 D HA 0.354 4.994 4.640 -0.000 0.000 0.243 83 D C -2.289 173.764 176.300 -0.411 0.000 1.075 83 D CA -2.665 51.171 54.000 -0.274 0.000 0.832 83 D CB 2.292 42.938 40.800 -0.257 0.000 1.162 83 D HN 0.302 nan 8.370 nan 0.000 0.515 84 P HA 0.042 nan 4.420 nan 0.000 0.230 84 P C -0.285 177.029 177.300 0.024 0.000 1.158 84 P CA 0.549 63.685 63.100 0.060 0.000 0.769 84 P CB 0.254 32.085 31.700 0.218 0.000 0.807 85 N N 0.006 118.712 118.700 0.011 0.000 2.273 85 N HA 0.105 4.844 4.740 -0.000 0.000 0.231 85 N C 0.171 175.702 175.510 0.036 0.000 1.134 85 N CA -0.204 52.888 53.050 0.071 0.000 0.856 85 N CB 0.107 38.708 38.487 0.190 0.000 1.068 85 N HN 0.234 nan 8.380 nan 0.000 0.510 86 R N -2.367 118.104 120.500 -0.049 0.000 2.753 86 R HA 0.264 4.604 4.340 -0.000 0.000 0.272 86 R C -0.189 176.010 176.300 -0.168 0.000 1.034 86 R CA -0.544 55.514 56.100 -0.069 0.000 0.869 86 R CB 0.169 30.451 30.300 -0.030 0.000 1.264 86 R HN -0.019 nan 8.270 nan 0.000 0.481 87 S N 0.401 115.973 115.700 -0.212 0.000 2.406 87 S HA 0.029 4.499 4.470 -0.000 0.000 0.228 87 S C 1.274 175.674 174.600 -0.333 0.000 1.020 87 S CA 0.459 58.402 58.200 -0.428 0.000 0.965 87 S CB -0.237 62.573 63.200 -0.649 0.000 0.798 87 S HN 0.788 nan 8.310 nan 0.000 0.488 88 A N 1.888 124.581 122.820 -0.213 0.000 2.409 88 A HA 0.442 4.762 4.320 -0.000 0.000 0.246 88 A C 0.330 177.818 177.584 -0.161 0.000 1.099 88 A CA -0.283 51.665 52.037 -0.148 0.000 0.789 88 A CB -0.165 18.785 19.000 -0.083 0.000 1.053 88 A HN 0.600 nan 8.150 nan 0.000 0.503 89 N N -1.329 117.309 118.700 -0.103 0.000 2.471 89 N HA 0.619 5.359 4.740 -0.000 0.000 0.288 89 N C -1.310 174.160 175.510 -0.065 0.000 1.220 89 N CA -0.731 52.265 53.050 -0.089 0.000 0.893 89 N CB 1.100 39.571 38.487 -0.026 0.000 1.256 89 N HN 0.424 nan 8.380 nan 0.000 0.534 90 I N 0.984 121.524 120.570 -0.049 0.000 2.608 90 I HA 0.465 4.635 4.170 -0.000 0.000 0.295 90 I C -0.664 175.479 176.117 0.044 0.000 1.049 90 I CA -0.775 60.500 61.300 -0.043 0.000 1.063 90 I CB 1.514 39.414 38.000 -0.166 0.000 1.248 90 I HN 0.534 nan 8.210 nan 0.000 0.424 91 A N 6.235 129.099 122.820 0.074 0.000 2.287 91 A HA 0.633 4.953 4.320 -0.000 0.000 0.317 91 A C -1.017 176.617 177.584 0.084 0.000 1.220 91 A CA -0.500 51.571 52.037 0.057 0.000 0.835 91 A CB 0.879 19.880 19.000 0.002 0.000 1.180 91 A HN 0.525 nan 8.150 nan 0.000 0.500 92 L N 3.988 125.210 121.223 -0.002 0.000 2.276 92 L HA 0.493 4.833 4.340 -0.000 0.000 0.286 92 L C 0.482 177.193 176.870 -0.264 0.000 1.061 92 L CA 0.426 55.127 54.840 -0.232 0.000 0.807 92 L CB 1.435 43.303 42.059 -0.317 0.000 1.177 92 L HN 0.472 nan 8.230 nan 0.000 0.429 93 V N 5.585 125.305 119.914 -0.325 0.000 3.090 93 V HA 0.304 4.424 4.120 -0.000 0.000 0.237 93 V C 0.067 175.953 176.094 -0.346 0.000 1.209 93 V CA 0.174 62.291 62.300 -0.306 0.000 1.209 93 V CB 0.283 31.919 31.823 -0.312 0.000 0.971 93 V HN 0.846 nan 8.190 nan 0.000 0.477 94 L N 0.754 121.776 121.223 -0.336 0.000 2.975 94 L HA -0.224 4.116 4.340 -0.000 0.000 0.550 94 L C -1.298 175.420 176.870 -0.254 0.000 1.001 94 L CA 0.681 55.375 54.840 -0.243 0.000 1.291 94 L CB -1.048 40.879 42.059 -0.219 0.000 1.434 94 L HN 0.362 nan 8.230 nan 0.000 0.696 95 Y N 5.141 125.381 120.300 -0.100 0.000 2.354 95 Y HA 0.370 4.920 4.550 -0.000 0.000 0.322 95 Y C 1.611 177.475 175.900 -0.060 0.000 1.253 95 Y CA -0.398 57.660 58.100 -0.071 0.000 1.272 95 Y CB 0.684 39.109 38.460 -0.058 0.000 1.255 95 Y HN 0.503 nan 8.280 nan 0.000 0.500 96 K N 0.766 121.239 120.400 0.121 0.000 2.209 96 K HA -0.145 4.174 4.320 -0.000 0.000 0.204 96 K C 0.909 177.536 176.600 0.045 0.000 1.048 96 K CA 1.480 57.798 56.287 0.051 0.000 0.940 96 K CB -0.351 32.172 32.500 0.038 0.000 0.729 96 K HN 0.807 nan 8.250 nan 0.000 0.451 97 D N -0.664 119.774 120.400 0.063 0.000 2.349 97 D HA -0.008 4.631 4.640 -0.000 0.000 0.224 97 D C 0.852 177.166 176.300 0.023 0.000 1.029 97 D CA 0.746 54.761 54.000 0.026 0.000 0.879 97 D CB -0.165 40.636 40.800 0.002 0.000 0.906 97 D HN 0.202 nan 8.370 nan 0.000 0.528 98 G N 0.249 109.071 108.800 0.036 0.000 2.164 98 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.212 98 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.212 98 G C -0.335 174.581 174.900 0.027 0.000 1.031 98 G CA 0.054 45.166 45.100 0.020 0.000 0.730 98 G HN 0.571 nan 8.290 nan 0.000 0.501 99 E N 0.132 120.366 120.200 0.057 0.000 2.210 99 E HA 0.588 4.938 4.350 -0.000 0.000 0.266 99 E C 0.083 176.736 176.600 0.088 0.000 0.883 99 E CA -1.095 55.342 56.400 0.062 0.000 0.761 99 E CB 1.022 30.740 29.700 0.030 0.000 1.156 99 E HN 0.200 nan 8.360 nan 0.000 0.412 100 R N 3.187 123.689 120.500 0.005 0.000 2.540 100 R HA 0.600 4.940 4.340 -0.000 0.000 0.287 100 R C -0.061 176.198 176.300 -0.069 0.000 0.980 100 R CA -0.596 55.414 56.100 -0.150 0.000 0.966 100 R CB 1.614 31.614 30.300 -0.500 0.000 1.106 100 R HN 0.608 nan 8.270 nan 0.000 0.480 101 R N 0.664 121.078 120.500 -0.143 0.000 2.734 101 R HA 0.352 4.692 4.340 -0.000 0.000 0.271 101 R C -1.342 174.833 176.300 -0.209 0.000 1.021 101 R CA -0.855 55.192 56.100 -0.087 0.000 0.893 101 R CB 1.573 31.934 30.300 0.103 0.000 1.244 101 R HN 0.377 nan 8.270 nan 0.000 0.464 102 Y N 0.663 120.925 120.300 -0.063 0.000 2.342 102 Y HA 0.518 5.068 4.550 -0.000 0.000 0.334 102 Y C -0.100 175.715 175.900 -0.141 0.000 1.067 102 Y CA -0.502 57.532 58.100 -0.111 0.000 1.128 102 Y CB 1.162 39.548 38.460 -0.125 0.000 1.200 102 Y HN 0.339 nan 8.280 nan 0.000 0.464 103 I N 2.090 122.698 120.570 0.064 0.000 2.934 103 I HA 0.256 4.425 4.170 -0.000 0.000 0.306 103 I C 0.163 176.265 176.117 -0.025 0.000 1.110 103 I CA -0.585 60.701 61.300 -0.024 0.000 1.019 103 I CB 1.603 39.590 38.000 -0.021 0.000 1.227 103 I HN 0.460 nan 8.210 nan 0.000 0.434 104 L N 3.937 125.147 121.223 -0.022 0.000 1.926 104 L HA 0.182 4.522 4.340 -0.000 0.000 0.239 104 L C 0.446 177.347 176.870 0.052 0.000 1.087 104 L CA 2.033 56.887 54.840 0.023 0.000 0.844 104 L CB -0.606 41.520 42.059 0.113 0.000 0.906 104 L HN 0.847 nan 8.230 nan 0.000 0.427 105 A N -2.273 120.632 122.820 0.142 0.000 1.717 105 A HA 0.281 4.601 4.320 -0.000 0.000 0.235 105 A C -2.401 175.306 177.584 0.205 0.000 2.562 105 A CA -0.895 51.214 52.037 0.119 0.000 2.110 105 A CB -1.661 17.369 19.000 0.051 0.000 0.351 105 A HN 0.220 nan 8.150 nan 0.000 0.960 106 P HA -0.140 nan 4.420 nan 0.000 0.276 106 P C 0.992 178.403 177.300 0.185 0.000 1.300 106 P CA 0.342 63.666 63.100 0.375 0.000 0.909 106 P CB 0.645 32.333 31.700 -0.020 0.000 1.036 107 K N -0.097 120.399 120.400 0.160 0.000 2.103 107 K HA -0.063 4.257 4.320 -0.000 0.000 0.204 107 K C 2.136 178.764 176.600 0.047 0.000 1.052 107 K CA 1.779 58.116 56.287 0.084 0.000 0.945 107 K CB -0.938 31.600 32.500 0.063 0.000 0.722 107 K HN 0.580 nan 8.250 nan 0.000 0.443 108 G N 2.141 110.959 108.800 0.030 0.000 2.453 108 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.215 108 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.215 108 G C 1.175 176.079 174.900 0.005 0.000 1.147 108 G CA 0.651 45.755 45.100 0.008 0.000 0.802 108 G HN 0.374 nan 8.290 nan 0.000 0.535 109 L N -1.865 119.363 121.223 0.008 0.000 4.204 109 L HA -0.373 3.967 4.340 -0.000 0.000 0.053 109 L C 0.352 177.216 176.870 -0.010 0.000 3.732 109 L CA 2.375 57.218 54.840 0.005 0.000 1.248 109 L CB -2.255 39.819 42.059 0.024 0.000 3.176 109 L HN 0.371 nan 8.230 nan 0.000 0.823 110 K N 1.245 121.644 120.400 -0.002 0.000 6.739 110 K HA -0.026 4.294 4.320 -0.000 0.000 0.734 110 K C 0.282 176.870 176.600 -0.020 0.000 2.222 110 K CA 0.897 57.179 56.287 -0.008 0.000 1.670 110 K CB -0.538 31.956 32.500 -0.010 0.000 1.867 110 K HN 1.087 nan 8.250 nan 0.000 0.308 111 A N 2.559 125.370 122.820 -0.016 0.000 2.546 111 A HA 0.408 4.728 4.320 -0.000 0.000 0.243 111 A C 1.511 179.074 177.584 -0.034 0.000 1.063 111 A CA 1.365 53.385 52.037 -0.030 0.000 0.757 111 A CB 0.099 19.087 19.000 -0.020 0.000 0.991 111 A HN 1.465 nan 8.150 nan 0.000 0.503 112 G N 2.173 110.944 108.800 -0.049 0.000 2.259 112 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.217 112 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.217 112 G C 0.038 174.907 174.900 -0.051 0.000 1.001 112 G CA 0.274 45.346 45.100 -0.047 0.000 0.627 112 G HN 0.817 nan 8.290 nan 0.000 0.501 113 D N 0.726 121.095 120.400 -0.051 0.000 2.362 113 D HA 0.507 5.147 4.640 -0.000 0.000 0.238 113 D C 0.597 176.855 176.300 -0.069 0.000 1.212 113 D CA 0.472 54.440 54.000 -0.053 0.000 0.902 113 D CB 0.533 41.303 40.800 -0.051 0.000 1.180 113 D HN 0.443 nan 8.370 nan 0.000 0.445 114 Q N 0.017 119.778 119.800 -0.065 0.000 2.306 114 Q HA 0.619 4.959 4.340 -0.000 0.000 0.265 114 Q C -1.405 174.547 176.000 -0.081 0.000 1.022 114 Q CA -0.575 55.184 55.803 -0.075 0.000 0.853 114 Q CB 1.332 30.037 28.738 -0.056 0.000 1.327 114 Q HN 0.269 nan 8.270 nan 0.000 0.449 115 I N 1.883 122.391 120.570 -0.103 0.000 2.730 115 I HA 0.485 4.654 4.170 -0.000 0.000 0.298 115 I C -1.209 174.866 176.117 -0.070 0.000 1.089 115 I CA -0.227 61.013 61.300 -0.101 0.000 1.041 115 I CB 2.284 40.196 38.000 -0.147 0.000 1.235 115 I HN 0.697 nan 8.210 nan 0.000 0.423 116 Q N 2.572 122.356 119.800 -0.027 0.000 2.479 116 Q HA 0.717 5.057 4.340 -0.000 0.000 0.276 116 Q C -1.787 174.233 176.000 0.033 0.000 0.989 116 Q CA -0.570 55.248 55.803 0.025 0.000 0.864 116 Q CB 2.212 30.959 28.738 0.014 0.000 1.444 116 Q HN 0.767 nan 8.270 nan 0.000 0.388 117 S N 0.483 116.220 115.700 0.061 0.000 2.595 117 S HA 1.036 5.506 4.470 -0.000 0.000 0.281 117 S C -0.201 174.418 174.600 0.032 0.000 1.117 117 S CA -0.083 58.144 58.200 0.044 0.000 0.873 117 S CB 2.135 65.371 63.200 0.059 0.000 1.108 117 S HN 1.258 nan 8.310 nan 0.000 0.477 118 G N -0.288 108.524 108.800 0.020 0.000 2.357 118 G HA2 0.217 4.176 3.960 -0.000 0.000 0.643 118 G HA3 0.217 4.176 3.960 -0.000 0.000 0.643 118 G C 0.310 175.214 174.900 0.007 0.000 1.358 118 G CA 0.015 45.121 45.100 0.012 0.000 0.986 118 G HN 1.903 nan 8.290 nan 0.000 0.620 119 V N -1.416 118.499 119.914 0.003 0.000 2.324 119 V HA -0.123 3.997 4.120 -0.000 0.000 0.250 119 V C 2.338 178.433 176.094 0.000 0.000 1.060 119 V CA 2.786 65.087 62.300 0.000 0.000 1.042 119 V CB -1.124 30.698 31.823 -0.002 0.000 0.650 119 V HN 0.920 nan 8.190 nan 0.000 0.450 120 D N 2.737 123.137 120.400 0.001 0.000 2.084 120 D HA -0.076 4.564 4.640 -0.000 0.000 0.231 120 D C 1.166 177.467 176.300 0.001 0.000 1.023 120 D CA 1.011 55.011 54.000 0.000 0.000 0.934 120 D CB -1.024 39.777 40.800 0.001 0.000 1.205 120 D HN 1.195 nan 8.370 nan 0.000 0.485 121 A N 0.817 123.639 122.820 0.003 0.000 1.609 121 A HA 0.123 4.443 4.320 -0.000 0.000 0.335 121 A C 0.396 177.978 177.584 -0.004 0.000 1.347 121 A CA 0.465 52.503 52.037 0.001 0.000 1.552 121 A CB -0.989 18.014 19.000 0.005 0.000 0.694 121 A HN 0.918 nan 8.150 nan 0.000 0.192 122 A N 3.580 126.396 122.820 -0.007 0.000 2.401 122 A HA 0.525 4.844 4.320 -0.000 0.000 0.259 122 A C 0.811 178.387 177.584 -0.014 0.000 1.103 122 A CA 0.187 52.218 52.037 -0.010 0.000 0.789 122 A CB 0.190 19.183 19.000 -0.012 0.000 1.035 122 A HN 2.108 nan 8.150 nan 0.000 0.491 123 I N 2.617 123.180 120.570 -0.013 0.000 2.573 123 I HA 0.246 4.416 4.170 -0.000 0.000 0.295 123 I C -0.075 176.029 176.117 -0.022 0.000 1.141 123 I CA 0.509 61.800 61.300 -0.015 0.000 1.364 123 I CB -0.431 37.563 38.000 -0.010 0.000 1.447 123 I HN 0.657 nan 8.210 nan 0.000 0.571 124 K N 9.510 129.891 120.400 -0.031 0.000 2.498 124 K HA 0.554 4.874 4.320 -0.000 0.000 0.254 124 K C -2.872 173.694 176.600 -0.056 0.000 0.933 124 K CA -1.750 54.515 56.287 -0.038 0.000 0.806 124 K CB 2.358 34.836 32.500 -0.036 0.000 1.301 124 K HN 0.251 nan 8.250 nan 0.000 0.432 125 P HA -0.034 nan 4.420 nan 0.000 0.255 125 P C 0.356 177.586 177.300 -0.117 0.000 1.173 125 P CA 1.396 64.445 63.100 -0.085 0.000 0.780 125 P CB 0.126 31.791 31.700 -0.059 0.000 0.758 126 G N 2.135 110.824 108.800 -0.184 0.000 2.183 126 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.168 126 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.168 126 G C -0.071 174.744 174.900 -0.142 0.000 1.008 126 G CA -0.576 44.403 45.100 -0.202 0.000 0.677 126 G HN 0.543 nan 8.290 nan 0.000 0.498 127 N N 0.283 118.917 118.700 -0.110 0.000 2.404 127 N HA 0.690 5.430 4.740 -0.000 0.000 0.297 127 N C -0.614 174.873 175.510 -0.038 0.000 1.163 127 N CA -0.022 52.993 53.050 -0.059 0.000 0.864 127 N CB 1.682 40.145 38.487 -0.041 0.000 1.247 127 N HN 0.063 nan 8.380 nan 0.000 0.510 128 T N 1.172 115.722 114.554 -0.006 0.000 2.859 128 T HA 0.668 5.018 4.350 -0.000 0.000 0.281 128 T C -0.307 174.403 174.700 0.016 0.000 1.005 128 T CA -0.427 61.682 62.100 0.015 0.000 1.025 128 T CB 0.976 69.866 68.868 0.038 0.000 0.977 128 T HN 0.222 nan 8.240 nan 0.000 0.458 129 L N 3.412 124.647 121.223 0.019 0.000 2.641 129 L HA 0.344 4.684 4.340 -0.000 0.000 0.261 129 L C -2.726 174.153 176.870 0.015 0.000 0.926 129 L CA -2.192 52.657 54.840 0.014 0.000 0.917 129 L CB 2.882 44.946 42.059 0.008 0.000 1.361 129 L HN 0.409 nan 8.230 nan 0.000 0.417 130 P HA 0.102 nan 4.420 nan 0.000 0.264 130 P C 0.567 177.871 177.300 0.006 0.000 1.183 130 P CA 0.291 63.394 63.100 0.005 0.000 0.763 130 P CB 0.541 32.239 31.700 -0.003 0.000 0.807 131 M N 2.004 121.609 119.600 0.008 0.000 2.549 131 M HA -0.141 4.338 4.480 -0.000 0.000 0.260 131 M C 1.960 178.266 176.300 0.009 0.000 1.076 131 M CA 1.087 56.396 55.300 0.014 0.000 1.090 131 M CB -0.271 32.342 32.600 0.022 0.000 1.418 131 M HN 0.244 nan 8.290 nan 0.000 0.486 132 R N 1.911 122.411 120.500 -0.000 0.000 2.105 132 R HA -0.116 4.224 4.340 -0.000 0.000 0.239 132 R C 0.265 176.566 176.300 0.001 0.000 1.135 132 R CA 1.526 57.624 56.100 -0.003 0.000 0.967 132 R CB -0.553 29.738 30.300 -0.015 0.000 0.861 132 R HN 0.319 nan 8.270 nan 0.000 0.442 133 N N 0.527 119.228 118.700 0.001 0.000 2.758 133 N HA 0.179 4.919 4.740 -0.000 0.000 0.293 133 N C -0.861 174.652 175.510 0.005 0.000 1.273 133 N CA 0.113 53.164 53.050 0.002 0.000 1.022 133 N CB 0.369 38.857 38.487 0.000 0.000 1.334 133 N HN 0.238 nan 8.380 nan 0.000 0.519 134 I N 0.735 121.310 120.570 0.009 0.000 2.497 134 I HA 0.266 4.436 4.170 -0.000 0.000 0.284 134 I C -2.396 173.729 176.117 0.014 0.000 1.060 134 I CA -2.113 59.194 61.300 0.011 0.000 1.071 134 I CB 2.342 40.352 38.000 0.016 0.000 1.216 134 I HN -0.279 nan 8.210 nan 0.000 0.442 135 P HA -0.080 nan 4.420 nan 0.000 0.259 135 P C -0.247 177.063 177.300 0.017 0.000 1.155 135 P CA 0.051 63.158 63.100 0.011 0.000 0.759 135 P CB 0.171 31.876 31.700 0.007 0.000 0.753 136 V N 3.602 123.527 119.914 0.019 0.000 2.458 136 V HA 0.301 4.421 4.120 -0.000 0.000 0.287 136 V C 1.644 177.751 176.094 0.023 0.000 1.009 136 V CA 1.645 63.959 62.300 0.024 0.000 1.091 136 V CB -0.297 31.541 31.823 0.025 0.000 0.960 136 V HN 1.039 nan 8.190 nan 0.000 0.476 137 G N 3.349 112.166 108.800 0.028 0.000 2.480 137 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.193 137 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.193 137 G C 0.364 175.279 174.900 0.024 0.000 1.004 137 G CA 0.000 45.116 45.100 0.026 0.000 0.696 137 G HN 0.695 nan 8.290 nan 0.000 0.478 138 S N 0.639 116.353 115.700 0.024 0.000 2.580 138 S HA 0.413 4.883 4.470 -0.000 0.000 0.261 138 S C 1.673 176.295 174.600 0.037 0.000 1.366 138 S CA 0.929 59.141 58.200 0.021 0.000 0.996 138 S CB 1.268 64.480 63.200 0.020 0.000 0.902 138 S HN 0.966 nan 8.310 nan 0.000 0.566 139 T N -2.657 111.917 114.554 0.032 0.000 3.000 139 T HA 0.287 4.637 4.350 -0.000 0.000 0.248 139 T C 0.314 175.088 174.700 0.125 0.000 1.034 139 T CA 0.009 62.142 62.100 0.056 0.000 1.060 139 T CB -0.528 68.307 68.868 -0.056 0.000 0.983 139 T HN 0.556 nan 8.240 nan 0.000 0.482 140 V N 2.766 122.747 119.914 0.110 0.000 3.688 140 V HA -0.231 3.889 4.120 -0.000 0.000 0.524 140 V C 0.872 177.112 176.094 0.243 0.000 0.682 140 V CA 0.268 62.655 62.300 0.145 0.000 2.081 140 V CB -1.296 30.594 31.823 0.112 0.000 2.490 140 V HN 0.681 nan 8.190 nan 0.000 0.515 141 H N 3.068 122.180 119.070 0.070 0.000 2.713 141 H HA 0.107 4.662 4.556 -0.000 0.000 0.178 141 H C 1.214 176.588 175.328 0.077 0.000 1.504 141 H CA 0.246 56.342 56.048 0.079 0.000 1.541 141 H CB 0.321 30.124 29.762 0.069 0.000 1.513 141 H HN 0.931 nan 8.280 nan 0.000 0.732 142 N N 1.118 119.949 118.700 0.218 0.000 2.423 142 N HA 0.023 4.763 4.740 -0.000 0.000 0.275 142 N C -1.301 174.278 175.510 0.117 0.000 1.283 142 N CA -0.081 53.050 53.050 0.135 0.000 0.932 142 N CB 0.314 38.920 38.487 0.198 0.000 1.185 142 N HN 0.059 nan 8.380 nan 0.000 0.483 143 V N 2.513 122.467 119.914 0.066 0.000 2.407 143 V HA 0.163 4.283 4.120 -0.000 0.000 0.278 143 V C 0.894 177.001 176.094 0.022 0.000 1.037 143 V CA -0.801 61.529 62.300 0.050 0.000 0.900 143 V CB 0.562 32.407 31.823 0.036 0.000 0.983 143 V HN 0.736 nan 8.190 nan 0.000 0.459 144 E N 3.004 123.219 120.200 0.025 0.000 2.470 144 E HA 0.093 4.443 4.350 -0.000 0.000 0.258 144 E C 0.467 177.056 176.600 -0.019 0.000 1.295 144 E CA 0.238 56.641 56.400 0.004 0.000 1.032 144 E CB 0.473 30.179 29.700 0.010 0.000 0.980 144 E HN 0.613 nan 8.360 nan 0.000 0.500 145 M N -0.717 118.860 119.600 -0.038 0.000 2.180 145 M HA 0.107 4.587 4.480 -0.000 0.000 0.266 145 M C -0.343 175.907 176.300 -0.083 0.000 1.200 145 M CA 0.339 55.600 55.300 -0.066 0.000 1.101 145 M CB 0.892 33.448 32.600 -0.074 0.000 1.769 145 M HN 0.179 nan 8.290 nan 0.000 0.609 146 K N 2.328 122.693 120.400 -0.058 0.000 2.376 146 K HA 0.388 4.708 4.320 -0.000 0.000 0.257 146 K C -2.563 174.019 176.600 -0.031 0.000 0.939 146 K CA -1.837 54.419 56.287 -0.052 0.000 0.809 146 K CB 1.663 34.138 32.500 -0.042 0.000 1.121 146 K HN -0.096 nan 8.250 nan 0.000 0.425 147 P HA -0.152 nan 4.420 nan 0.000 0.258 147 P C 0.598 177.891 177.300 -0.011 0.000 1.172 147 P CA 1.202 64.288 63.100 -0.022 0.000 0.762 147 P CB 0.586 32.265 31.700 -0.034 0.000 0.764 148 G N 2.990 111.790 108.800 0.000 0.000 2.313 148 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.215 148 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.215 148 G C 1.103 176.012 174.900 0.016 0.000 1.023 148 G CA 0.380 45.484 45.100 0.008 0.000 0.626 148 G HN 0.574 nan 8.290 nan 0.000 0.503 149 K N 0.399 120.804 120.400 0.009 0.000 1.965 149 K HA 0.214 4.534 4.320 -0.000 0.000 0.220 149 K C 2.097 178.714 176.600 0.028 0.000 1.046 149 K CA 2.757 59.050 56.287 0.010 0.000 0.974 149 K CB -0.430 32.065 32.500 -0.008 0.000 0.738 149 K HN 0.908 nan 8.250 nan 0.000 0.444 150 G N -2.073 106.744 108.800 0.027 0.000 4.251 150 G HA2 0.232 4.192 3.960 -0.000 0.000 0.147 150 G HA3 0.232 4.192 3.960 -0.000 0.000 0.147 150 G C -0.046 174.892 174.900 0.064 0.000 1.014 150 G CA 0.223 45.361 45.100 0.063 0.000 0.831 150 G HN 0.756 nan 8.290 nan 0.000 0.539 151 G N -0.136 108.668 108.800 0.007 0.000 3.019 151 G HA2 0.162 4.122 3.960 -0.000 0.000 0.686 151 G HA3 0.162 4.122 3.960 -0.000 0.000 0.686 151 G C -0.118 174.707 174.900 -0.126 0.000 1.056 151 G CA 0.381 45.477 45.100 -0.006 0.000 0.774 151 G HN 0.715 nan 8.290 nan 0.000 0.583 152 Q N 0.062 119.798 119.800 -0.106 0.000 2.010 152 Q HA 0.231 4.571 4.340 -0.000 0.000 0.215 152 Q C 0.946 176.885 176.000 -0.101 0.000 0.697 152 Q CA -0.156 55.558 55.803 -0.149 0.000 0.855 152 Q CB 0.705 29.369 28.738 -0.122 0.000 1.235 152 Q HN 0.614 nan 8.270 nan 0.000 0.442 153 L N 1.330 122.518 121.223 -0.058 0.000 2.334 153 L HA 0.717 5.057 4.340 -0.000 0.000 0.277 153 L C 0.113 176.964 176.870 -0.032 0.000 1.075 153 L CA -0.690 54.124 54.840 -0.043 0.000 0.804 153 L CB 1.097 43.140 42.059 -0.026 0.000 1.174 153 L HN 0.212 nan 8.230 nan 0.000 0.438 154 A N 2.735 125.527 122.820 -0.045 0.000 2.237 154 A HA -0.150 4.170 4.320 -0.000 0.000 0.281 154 A C 0.958 178.512 177.584 -0.051 0.000 1.414 154 A CA 0.412 52.419 52.037 -0.050 0.000 0.733 154 A CB -0.935 18.053 19.000 -0.020 0.000 1.168 154 A HN 0.851 nan 8.150 nan 0.000 0.347 155 R N -0.224 120.243 120.500 -0.055 0.000 2.446 155 R HA 0.189 4.529 4.340 -0.000 0.000 0.254 155 R C 0.689 176.961 176.300 -0.047 0.000 0.918 155 R CA 0.717 56.800 56.100 -0.029 0.000 1.069 155 R CB 0.687 30.971 30.300 -0.027 0.000 1.194 155 R HN 0.743 nan 8.270 nan 0.000 0.534 156 S N 0.746 116.404 115.700 -0.070 0.000 2.525 156 S HA 0.523 4.993 4.470 -0.000 0.000 0.290 156 S C -0.151 174.392 174.600 -0.095 0.000 1.152 156 S CA -0.516 57.633 58.200 -0.084 0.000 1.072 156 S CB 1.286 64.445 63.200 -0.069 0.000 1.027 156 S HN 0.340 nan 8.310 nan 0.000 0.500 157 A N 3.015 125.753 122.820 -0.137 0.000 2.573 157 A HA 0.374 4.694 4.320 -0.000 0.000 0.266 157 A C 1.550 179.117 177.584 -0.028 0.000 1.007 157 A CA 0.897 52.867 52.037 -0.111 0.000 0.878 157 A CB -1.618 17.253 19.000 -0.214 0.000 0.886 157 A HN 2.148 nan 8.150 nan 0.000 0.507 158 G N 1.903 110.708 108.800 0.009 0.000 2.194 158 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.236 158 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.236 158 G C 0.646 175.614 174.900 0.114 0.000 0.987 158 G CA 0.768 45.915 45.100 0.079 0.000 0.635 158 G HN 2.158 nan 8.290 nan 0.000 0.520 159 T N -0.918 113.645 114.554 0.016 0.000 2.788 159 T HA 0.685 5.035 4.350 -0.000 0.000 0.287 159 T C -0.228 174.510 174.700 0.063 0.000 1.007 159 T CA 0.542 62.600 62.100 -0.071 0.000 1.005 159 T CB 1.757 70.566 68.868 -0.100 0.000 1.012 159 T HN 1.876 nan 8.240 nan 0.000 0.530 160 Y N -2.962 117.324 120.300 -0.023 0.000 2.643 160 Y HA 0.524 5.073 4.550 -0.000 0.000 0.347 160 Y C -2.084 173.823 175.900 0.013 0.000 1.208 160 Y CA -1.748 56.352 58.100 -0.000 0.000 1.245 160 Y CB 0.164 38.637 38.460 0.021 0.000 1.369 160 Y HN 0.548 nan 8.280 nan 0.000 0.487 161 V N 3.699 123.744 119.914 0.219 0.000 2.409 161 V HA 0.426 4.546 4.120 -0.000 0.000 0.291 161 V C -0.472 175.731 176.094 0.181 0.000 1.020 161 V CA -0.632 61.750 62.300 0.136 0.000 0.848 161 V CB 1.563 33.432 31.823 0.076 0.000 0.990 161 V HN 0.842 nan 8.190 nan 0.000 0.430 162 Q N 4.195 124.098 119.800 0.171 0.000 2.256 162 Q HA 0.434 4.774 4.340 -0.000 0.000 0.254 162 Q C -0.782 175.270 176.000 0.086 0.000 0.916 162 Q CA -0.694 55.190 55.803 0.134 0.000 0.932 162 Q CB 1.281 30.103 28.738 0.141 0.000 1.207 162 Q HN 0.595 nan 8.270 nan 0.000 0.426 163 I N 5.107 125.719 120.570 0.071 0.000 2.471 163 I HA -0.022 4.148 4.170 -0.000 0.000 0.286 163 I C 0.727 176.874 176.117 0.050 0.000 1.079 163 I CA 0.255 61.589 61.300 0.056 0.000 1.398 163 I CB 1.093 39.123 38.000 0.049 0.000 1.403 163 I HN 0.602 nan 8.210 nan 0.000 0.530 164 V N 4.362 124.304 119.914 0.048 0.000 3.604 164 V HA 0.498 4.618 4.120 -0.000 0.000 0.277 164 V C 0.458 176.576 176.094 0.039 0.000 1.399 164 V CA 0.123 62.448 62.300 0.042 0.000 1.034 164 V CB 0.226 32.073 31.823 0.041 0.000 0.824 164 V HN 0.865 nan 8.190 nan 0.000 0.439 165 A N 1.421 124.266 122.820 0.042 0.000 2.586 165 A HA 0.718 5.038 4.320 -0.000 0.000 0.298 165 A C -0.233 177.381 177.584 0.050 0.000 1.013 165 A CA -0.249 51.813 52.037 0.042 0.000 0.707 165 A CB 0.911 19.934 19.000 0.039 0.000 1.276 165 A HN 0.377 nan 8.150 nan 0.000 0.414 166 R N 1.171 121.700 120.500 0.047 0.000 2.642 166 R HA 0.260 4.600 4.340 -0.000 0.000 0.435 166 R C -0.375 175.957 176.300 0.054 0.000 1.046 166 R CA 0.220 56.352 56.100 0.054 0.000 1.103 166 R CB 0.061 30.385 30.300 0.040 0.000 1.425 166 R HN 0.756 nan 8.270 nan 0.000 0.586 167 D N 0.704 121.138 120.400 0.056 0.000 2.346 167 D HA 0.238 4.878 4.640 -0.000 0.000 0.236 167 D C 0.770 177.117 176.300 0.079 0.000 1.259 167 D CA 1.202 55.235 54.000 0.055 0.000 0.898 167 D CB 0.237 41.067 40.800 0.049 0.000 1.178 167 D HN 0.340 nan 8.370 nan 0.000 0.457 168 G N -0.376 108.468 108.800 0.073 0.000 2.682 168 G HA2 0.043 4.003 3.960 -0.000 0.000 0.256 168 G HA3 0.043 4.003 3.960 -0.000 0.000 0.256 168 G C 0.469 175.410 174.900 0.069 0.000 1.333 168 G CA 0.956 46.113 45.100 0.096 0.000 0.904 168 G HN 1.313 nan 8.290 nan 0.000 0.569 169 A N -0.589 122.259 122.820 0.047 0.000 2.370 169 A HA 0.641 4.960 4.320 -0.000 0.000 0.238 169 A C 0.195 177.644 177.584 -0.225 0.000 1.289 169 A CA 0.549 52.530 52.037 -0.094 0.000 0.885 169 A CB -0.114 18.790 19.000 -0.160 0.000 0.961 169 A HN 0.742 nan 8.150 nan 0.000 0.499 170 Y N -1.812 118.507 120.300 0.032 0.000 2.536 170 Y HA 0.510 5.060 4.550 -0.000 0.000 0.347 170 Y C -0.074 175.844 175.900 0.029 0.000 1.000 170 Y CA -1.038 57.082 58.100 0.033 0.000 1.051 170 Y CB 2.225 40.722 38.460 0.062 0.000 1.259 170 Y HN -0.053 nan 8.280 nan 0.000 0.468 171 V N 0.553 120.590 119.914 0.204 0.000 2.630 171 V HA 0.508 4.628 4.120 -0.000 0.000 0.305 171 V C -0.053 176.110 176.094 0.116 0.000 1.046 171 V CA -0.938 61.435 62.300 0.123 0.000 0.934 171 V CB 1.509 33.380 31.823 0.081 0.000 1.003 171 V HN 0.803 nan 8.190 nan 0.000 0.451 172 T N 4.319 118.923 114.554 0.084 0.000 2.799 172 T HA 0.665 5.015 4.350 -0.000 0.000 0.286 172 T C -0.988 173.745 174.700 0.055 0.000 0.973 172 T CA -0.365 61.774 62.100 0.065 0.000 1.035 172 T CB 0.646 69.546 68.868 0.053 0.000 0.932 172 T HN 0.329 nan 8.240 nan 0.000 0.469 173 L N 4.227 125.479 121.223 0.048 0.000 2.346 173 L HA 0.570 4.909 4.340 -0.000 0.000 0.276 173 L C 0.234 177.126 176.870 0.036 0.000 1.006 173 L CA -0.672 54.194 54.840 0.044 0.000 0.817 173 L CB 1.753 43.835 42.059 0.039 0.000 1.272 173 L HN 0.770 nan 8.230 nan 0.000 0.421 174 R N 3.113 123.637 120.500 0.040 0.000 2.287 174 R HA 0.479 4.819 4.340 -0.000 0.000 0.327 174 R C -0.539 175.767 176.300 0.011 0.000 1.109 174 R CA -0.600 55.517 56.100 0.029 0.000 1.013 174 R CB 0.139 30.464 30.300 0.042 0.000 1.126 174 R HN 0.375 nan 8.270 nan 0.000 0.503 175 L N 2.991 124.209 121.223 -0.008 0.000 2.444 175 L HA 0.131 4.470 4.340 -0.000 0.000 0.251 175 L C 1.838 178.656 176.870 -0.087 0.000 1.247 175 L CA 0.402 55.220 54.840 -0.038 0.000 0.825 175 L CB 0.207 42.247 42.059 -0.032 0.000 1.129 175 L HN 0.610 nan 8.230 nan 0.000 0.527 176 R N -0.212 120.206 120.500 -0.136 0.000 2.189 176 R HA -0.089 4.251 4.340 -0.000 0.000 0.218 176 R C 2.061 178.285 176.300 -0.127 0.000 1.074 176 R CA 1.377 57.350 56.100 -0.210 0.000 0.991 176 R CB -0.172 29.987 30.300 -0.234 0.000 0.883 176 R HN 0.824 nan 8.270 nan 0.000 0.457 177 S N -2.123 113.529 115.700 -0.080 0.000 2.406 177 S HA 0.126 4.596 4.470 -0.000 0.000 0.228 177 S C 1.591 176.169 174.600 -0.037 0.000 1.020 177 S CA 0.760 58.929 58.200 -0.051 0.000 0.965 177 S CB 0.191 63.369 63.200 -0.036 0.000 0.798 177 S HN 0.518 nan 8.310 nan 0.000 0.488 178 G N 0.809 109.589 108.800 -0.034 0.000 2.380 178 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.197 178 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.197 178 G C -0.109 174.786 174.900 -0.008 0.000 1.001 178 G CA 0.028 45.117 45.100 -0.018 0.000 0.668 178 G HN 0.711 nan 8.290 nan 0.000 0.483 179 E N 1.158 121.352 120.200 -0.009 0.000 2.404 179 E HA 0.505 4.855 4.350 -0.000 0.000 0.261 179 E C 0.239 176.842 176.600 0.005 0.000 1.074 179 E CA -0.206 56.194 56.400 -0.001 0.000 0.917 179 E CB 0.242 29.941 29.700 -0.001 0.000 0.965 179 E HN 0.209 nan 8.360 nan 0.000 0.433 180 M N 4.137 123.744 119.600 0.011 0.000 2.243 180 M HA 0.357 4.836 4.480 -0.000 0.000 0.324 180 M C -0.405 175.909 176.300 0.024 0.000 1.031 180 M CA -0.467 54.844 55.300 0.019 0.000 0.949 180 M CB 1.560 34.172 32.600 0.019 0.000 1.615 180 M HN 0.530 nan 8.290 nan 0.000 0.430 181 R N 2.776 123.295 120.500 0.032 0.000 2.515 181 R HA 0.396 4.736 4.340 -0.000 0.000 0.291 181 R C -1.069 175.263 176.300 0.053 0.000 1.046 181 R CA -0.576 55.551 56.100 0.045 0.000 0.914 181 R CB 2.172 32.498 30.300 0.042 0.000 1.191 181 R HN 0.725 nan 8.270 nan 0.000 0.435 182 K N 2.100 122.540 120.400 0.066 0.000 2.380 182 K HA 0.302 4.622 4.320 -0.000 0.000 0.267 182 K C -0.469 176.168 176.600 0.063 0.000 0.990 182 K CA -0.100 56.229 56.287 0.071 0.000 0.946 182 K CB 1.067 33.580 32.500 0.022 0.000 0.937 182 K HN 0.302 nan 8.250 nan 0.000 0.491 183 V N 0.767 120.770 119.914 0.149 0.000 3.216 183 V HA 0.039 4.159 4.120 -0.000 0.000 0.302 183 V C 0.640 176.933 176.094 0.333 0.000 1.286 183 V CA -0.855 61.529 62.300 0.141 0.000 1.048 183 V CB 1.829 33.669 31.823 0.029 0.000 1.081 183 V HN 0.830 nan 8.190 nan 0.000 0.442 184 E N 0.753 121.046 120.200 0.154 0.000 2.455 184 E HA -0.058 4.292 4.350 -0.000 0.000 0.202 184 E C 1.621 178.111 176.600 -0.182 0.000 1.045 184 E CA 1.086 57.423 56.400 -0.104 0.000 0.872 184 E CB -0.004 29.622 29.700 -0.123 0.000 0.792 184 E HN 1.017 nan 8.360 nan 0.000 0.542 185 A N 1.046 123.839 122.820 -0.045 0.000 3.275 185 A HA -0.291 4.029 4.320 -0.000 0.000 0.241 185 A C 1.096 178.650 177.584 -0.050 0.000 0.607 185 A CA 1.918 53.929 52.037 -0.042 0.000 1.181 185 A CB -1.742 17.220 19.000 -0.064 0.000 1.304 185 A HN 0.387 nan 8.150 nan 0.000 0.682 186 D N -0.020 120.332 120.400 -0.080 0.000 2.332 186 D HA 0.217 4.857 4.640 -0.000 0.000 0.244 186 D C 0.115 176.394 176.300 -0.035 0.000 1.136 186 D CA 0.792 54.758 54.000 -0.056 0.000 0.884 186 D CB -0.709 40.050 40.800 -0.069 0.000 0.906 186 D HN 0.600 nan 8.370 nan 0.000 0.520 187 C N 2.529 121.813 119.300 -0.026 0.000 2.325 187 C HA 0.292 4.751 4.460 -0.000 0.000 0.347 187 C C 1.213 176.206 174.990 0.006 0.000 1.263 187 C CA -1.179 57.832 59.018 -0.011 0.000 1.806 187 C CB 0.584 28.317 27.740 -0.012 0.000 2.405 187 C HN 0.165 nan 8.230 nan 0.000 0.537 188 R N 1.760 122.269 120.500 0.014 0.000 3.073 188 R HA 0.547 4.887 4.340 -0.000 0.000 0.290 188 R C 0.088 176.413 176.300 0.041 0.000 1.130 188 R CA 0.360 56.477 56.100 0.028 0.000 1.186 188 R CB -0.093 30.230 30.300 0.038 0.000 1.166 188 R HN 1.018 nan 8.270 nan 0.000 0.563 189 A N -0.368 122.484 122.820 0.054 0.000 2.448 189 A HA 0.201 4.521 4.320 -0.000 0.000 0.288 189 A C -0.812 176.813 177.584 0.069 0.000 0.931 189 A CA -0.695 51.386 52.037 0.072 0.000 0.739 189 A CB 0.214 19.251 19.000 0.062 0.000 1.037 189 A HN 0.486 nan 8.150 nan 0.000 0.361 190 T N 3.455 118.070 114.554 0.101 0.000 2.928 190 T HA 0.569 4.919 4.350 -0.000 0.000 0.284 190 T C 0.237 174.942 174.700 0.009 0.000 1.008 190 T CA -0.502 61.622 62.100 0.039 0.000 1.057 190 T CB 0.617 69.505 68.868 0.032 0.000 1.018 190 T HN 0.517 nan 8.240 nan 0.000 0.493 191 L N 2.867 124.041 121.223 -0.081 0.000 2.331 191 L HA 0.558 4.898 4.340 -0.000 0.000 0.278 191 L C 1.075 177.864 176.870 -0.135 0.000 1.106 191 L CA 0.741 55.541 54.840 -0.066 0.000 0.824 191 L CB -0.039 41.983 42.059 -0.062 0.000 1.142 191 L HN 1.054 nan 8.230 nan 0.000 0.443 192 G N 3.857 112.661 108.800 0.007 0.000 2.570 192 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.686 192 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.686 192 G C -0.737 174.368 174.900 0.341 0.000 1.257 192 G CA -0.927 44.210 45.100 0.062 0.000 0.846 192 G HN 0.599 nan 8.290 nan 0.000 0.627 193 E N -0.509 119.812 120.200 0.202 0.000 2.360 193 E HA 0.376 4.726 4.350 -0.000 0.000 0.269 193 E C 0.905 177.625 176.600 0.201 0.000 1.022 193 E CA -0.446 56.064 56.400 0.182 0.000 0.887 193 E CB 2.101 31.823 29.700 0.037 0.000 0.990 193 E HN 0.799 nan 8.360 nan 0.000 0.426 194 V N 3.032 122.849 119.914 -0.161 0.000 2.999 194 V HA 0.157 4.277 4.120 -0.000 0.000 0.307 194 V C 0.801 176.868 176.094 -0.046 0.000 1.084 194 V CA 0.584 62.644 62.300 -0.399 0.000 1.155 194 V CB 0.858 32.458 31.823 -0.372 0.000 0.975 194 V HN 0.774 nan 8.190 nan 0.000 0.490 195 G N 3.556 112.352 108.800 -0.006 0.000 2.621 195 G HA2 0.303 4.263 3.960 -0.000 0.000 0.271 195 G HA3 0.303 4.263 3.960 -0.000 0.000 0.271 195 G C 0.505 175.419 174.900 0.022 0.000 1.236 195 G CA 0.579 45.703 45.100 0.040 0.000 0.958 195 G HN 1.356 nan 8.290 nan 0.000 0.512 196 N N -1.692 117.031 118.700 0.038 0.000 3.868 196 N HA -0.347 4.392 4.740 -0.000 0.000 0.231 196 N C 1.621 177.170 175.510 0.065 0.000 0.341 196 N CA 2.789 55.866 53.050 0.045 0.000 2.585 196 N CB -1.419 37.078 38.487 0.017 0.000 1.514 196 N HN 2.064 nan 8.380 nan 0.000 0.328 197 A N -0.073 122.791 122.820 0.074 0.000 4.115 197 A HA -0.316 4.004 4.320 -0.000 0.000 0.268 197 A C 1.259 178.905 177.584 0.104 0.000 0.917 197 A CA 2.601 54.694 52.037 0.093 0.000 1.090 197 A CB -2.223 16.827 19.000 0.083 0.000 1.067 197 A HN 0.784 nan 8.150 nan 0.000 0.828 198 E N -1.828 118.435 120.200 0.104 0.000 2.285 198 E HA -0.050 4.300 4.350 -0.000 0.000 0.194 198 E C 1.467 178.137 176.600 0.117 0.000 0.997 198 E CA 0.598 57.054 56.400 0.093 0.000 0.845 198 E CB -0.174 29.573 29.700 0.079 0.000 0.782 198 E HN 0.865 nan 8.360 nan 0.000 0.491 199 H N 1.335 120.426 119.070 0.036 0.000 2.268 199 H HA -0.274 4.281 4.556 -0.000 0.000 0.288 199 H C 2.066 177.414 175.328 0.033 0.000 1.088 199 H CA 2.492 58.561 56.048 0.036 0.000 1.182 199 H CB -0.327 29.450 29.762 0.026 0.000 1.348 199 H HN 0.071 nan 8.280 nan 0.000 0.499 200 M N -0.984 118.652 119.600 0.061 0.000 2.177 200 M HA -0.250 4.230 4.480 -0.000 0.000 0.248 200 M C 1.117 177.389 176.300 -0.047 0.000 1.091 200 M CA 1.817 57.111 55.300 -0.010 0.000 1.065 200 M CB -0.054 32.573 32.600 0.045 0.000 1.345 200 M HN 0.302 nan 8.290 nan 0.000 0.397 201 L N -0.061 121.149 121.223 -0.021 0.000 2.558 201 L HA 0.068 4.407 4.340 -0.000 0.000 0.225 201 L C 0.990 177.845 176.870 -0.025 0.000 1.128 201 L CA 0.602 55.434 54.840 -0.013 0.000 0.868 201 L CB -0.993 41.073 42.059 0.012 0.000 1.006 201 L HN 0.310 nan 8.230 nan 0.000 0.454 202 R N -1.448 119.017 120.500 -0.058 0.000 2.827 202 R HA 0.187 4.527 4.340 -0.000 0.000 0.269 202 R C 0.864 177.143 176.300 -0.036 0.000 1.048 202 R CA 0.143 56.219 56.100 -0.040 0.000 1.173 202 R CB -0.004 30.263 30.300 -0.056 0.000 1.070 202 R HN -0.147 nan 8.270 nan 0.000 0.498 203 V N 0.048 119.958 119.914 -0.007 0.000 3.480 203 V HA 0.143 4.263 4.120 -0.000 0.000 0.263 203 V C 0.770 176.862 176.094 -0.002 0.000 1.442 203 V CA 0.638 62.935 62.300 -0.005 0.000 1.053 203 V CB -0.515 31.319 31.823 0.018 0.000 0.846 203 V HN 0.802 nan 8.190 nan 0.000 0.440 204 L N 0.140 121.374 121.223 0.018 0.000 3.782 204 L HA -0.262 4.078 4.340 -0.000 0.000 0.053 204 L C 1.664 178.547 176.870 0.021 0.000 4.256 204 L CA 2.583 57.435 54.840 0.020 0.000 0.725 204 L CB -1.989 40.060 42.059 -0.017 0.000 3.466 204 L HN 0.681 nan 8.230 nan 0.000 0.901 205 G N -0.811 107.991 108.800 0.004 0.000 2.254 205 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.225 205 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.225 205 G C 0.121 175.027 174.900 0.010 0.000 1.003 205 G CA 1.001 46.123 45.100 0.038 0.000 0.622 205 G HN 0.931 nan 8.290 nan 0.000 0.507 206 K N -1.428 118.941 120.400 -0.053 0.000 2.556 206 K HA 0.829 5.149 4.320 -0.000 0.000 0.274 206 K C 1.016 177.516 176.600 -0.168 0.000 0.966 206 K CA -0.054 56.178 56.287 -0.093 0.000 0.865 206 K CB 1.145 33.585 32.500 -0.100 0.000 1.444 206 K HN 0.822 nan 8.250 nan 0.000 0.433 207 A N 1.191 123.916 122.820 -0.158 0.000 2.019 207 A HA -0.019 4.301 4.320 -0.000 0.000 0.219 207 A C 1.902 179.317 177.584 -0.282 0.000 1.164 207 A CA 1.917 53.851 52.037 -0.171 0.000 0.644 207 A CB -1.173 17.755 19.000 -0.120 0.000 0.805 207 A HN 0.898 nan 8.150 nan 0.000 0.449 208 G N -0.518 108.035 108.800 -0.411 0.000 2.422 208 G HA2 0.047 4.007 3.960 -0.000 0.000 0.218 208 G HA3 0.047 4.007 3.960 -0.000 0.000 0.218 208 G C 1.688 175.803 174.900 -1.308 0.000 1.140 208 G CA 1.251 45.929 45.100 -0.703 0.000 0.775 208 G HN 0.727 nan 8.290 nan 0.000 0.545 209 A N 1.408 123.555 122.820 -1.121 0.000 1.865 209 A HA 0.195 4.515 4.320 -0.000 0.000 0.217 209 A C 2.837 180.123 177.584 -0.497 0.000 1.191 209 A CA 2.472 53.929 52.037 -0.966 0.000 0.623 209 A CB -0.944 17.936 19.000 -0.200 0.000 0.826 209 A HN 0.799 nan 8.150 nan 0.000 0.444 210 A N -1.081 121.574 122.820 -0.275 0.000 1.930 210 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 210 A C 2.192 179.721 177.584 -0.091 0.000 1.175 210 A CA 1.611 53.585 52.037 -0.105 0.000 0.627 210 A CB -0.443 18.509 19.000 -0.080 0.000 0.815 210 A HN 0.348 nan 8.150 nan 0.000 0.443 211 R N -0.256 120.126 120.500 -0.195 0.000 2.097 211 R HA -0.188 4.152 4.340 -0.000 0.000 0.236 211 R C 1.516 177.850 176.300 0.056 0.000 1.135 211 R CA 1.535 57.582 56.100 -0.088 0.000 0.934 211 R CB -1.300 28.920 30.300 -0.133 0.000 0.846 211 R HN 0.924 nan 8.270 nan 0.000 0.431 212 W N 0.207 121.541 121.300 0.057 0.000 3.441 212 W HA 0.306 4.966 4.660 0.000 0.000 0.361 212 W C 0.497 177.071 176.519 0.092 0.000 1.184 212 W CA -0.775 56.617 57.345 0.077 0.000 1.746 212 W CB -0.712 28.800 29.460 0.086 0.000 0.961 212 W HN -0.023 nan 8.180 nan 0.000 0.787 213 R N -0.046 120.650 120.500 0.326 0.000 2.526 213 R HA 0.296 4.636 4.340 -0.000 0.000 0.346 213 R C 1.362 177.766 176.300 0.173 0.000 0.926 213 R CA 0.544 56.805 56.100 0.268 0.000 1.147 213 R CB 0.503 30.944 30.300 0.235 0.000 1.629 213 R HN 0.203 nan 8.270 nan 0.000 0.516 214 G N 0.631 109.521 108.800 0.149 0.000 2.130 214 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.216 214 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.216 214 G C -0.435 174.521 174.900 0.093 0.000 0.999 214 G CA 0.099 45.267 45.100 0.113 0.000 0.686 214 G HN 0.106 nan 8.290 nan 0.000 0.515 215 V N 1.588 121.548 119.914 0.078 0.000 2.284 215 V HA 0.499 4.619 4.120 -0.000 0.000 0.274 215 V C 0.785 176.912 176.094 0.055 0.000 1.023 215 V CA -1.299 61.041 62.300 0.067 0.000 0.808 215 V CB 0.866 32.712 31.823 0.038 0.000 1.035 215 V HN 0.365 nan 8.190 nan 0.000 0.445 216 R N 4.607 125.159 120.500 0.087 0.000 2.615 216 R HA 0.385 4.725 4.340 -0.000 0.000 0.270 216 R C -2.290 174.065 176.300 0.092 0.000 1.081 216 R CA -1.527 54.620 56.100 0.078 0.000 1.154 216 R CB 0.735 31.085 30.300 0.084 0.000 1.063 216 R HN 0.401 nan 8.270 nan 0.000 0.519 217 P HA 0.006 nan 4.420 nan 0.000 0.270 217 P C -0.608 176.760 177.300 0.113 0.000 1.227 217 P CA 0.065 63.185 63.100 0.034 0.000 0.788 217 P CB 0.472 32.183 31.700 0.018 0.000 0.926 218 T N 0.614 115.176 114.554 0.014 0.000 2.792 218 T HA 0.319 4.669 4.350 -0.000 0.000 0.280 218 T C -0.250 174.469 174.700 0.033 0.000 0.990 218 T CA -0.469 61.651 62.100 0.033 0.000 0.960 218 T CB 1.131 69.841 68.868 -0.263 0.000 0.939 218 T HN 0.084 nan 8.240 nan 0.000 0.439 219 V N 4.850 124.804 119.914 0.066 0.000 2.347 219 V HA 0.322 4.442 4.120 -0.000 0.000 0.280 219 V C 0.540 176.617 176.094 -0.027 0.000 1.021 219 V CA -0.920 61.385 62.300 0.007 0.000 0.847 219 V CB 0.785 32.607 31.823 -0.001 0.000 0.990 219 V HN 0.763 nan 8.190 nan 0.000 0.444 220 R N 3.151 123.629 120.500 -0.038 0.000 2.802 220 R HA 0.076 4.415 4.340 -0.000 0.000 0.264 220 R C 1.621 177.829 176.300 -0.154 0.000 0.996 220 R CA 0.768 56.832 56.100 -0.061 0.000 1.123 220 R CB 0.169 30.460 30.300 -0.015 0.000 0.996 220 R HN 0.836 nan 8.270 nan 0.000 0.444 221 G N -0.318 108.305 108.800 -0.295 0.000 2.421 221 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.217 221 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.217 221 G C 1.264 176.054 174.900 -0.183 0.000 1.143 221 G CA 0.941 45.629 45.100 -0.687 0.000 0.784 221 G HN 0.615 nan 8.290 nan 0.000 0.541 222 T N 0.613 115.201 114.554 0.056 0.000 3.035 222 T HA 0.205 4.554 4.350 -0.000 0.000 0.268 222 T C 2.487 177.216 174.700 0.048 0.000 1.109 222 T CA 1.594 63.771 62.100 0.129 0.000 1.119 222 T CB -0.272 68.738 68.868 0.236 0.000 0.900 222 T HN 0.269 nan 8.240 nan 0.000 0.503 223 A N 0.770 123.592 122.820 0.003 0.000 2.016 223 A HA 0.316 4.636 4.320 -0.000 0.000 0.217 223 A C 1.441 179.019 177.584 -0.009 0.000 1.162 223 A CA 0.413 52.449 52.037 -0.002 0.000 0.662 223 A CB -0.292 18.700 19.000 -0.013 0.000 0.812 223 A HN 0.562 nan 8.150 nan 0.000 0.450 224 M N -0.240 119.345 119.600 -0.024 0.000 1.774 224 M HA 0.197 4.677 4.480 -0.000 0.000 0.176 224 M C -0.497 175.802 176.300 -0.003 0.000 1.202 224 M CA -0.075 55.213 55.300 -0.020 0.000 0.883 224 M CB -0.246 32.333 32.600 -0.036 0.000 1.104 224 M HN 0.221 nan 8.290 nan 0.000 0.482 225 N N -0.606 118.094 118.700 -0.001 0.000 2.272 225 N HA 0.328 5.068 4.740 -0.000 0.000 0.305 225 N C -2.369 173.146 175.510 0.008 0.000 1.103 225 N CA -1.438 51.614 53.050 0.003 0.000 0.791 225 N CB 0.669 39.155 38.487 -0.003 0.000 1.356 225 N HN 0.166 nan 8.380 nan 0.000 0.486 226 P HA -0.257 nan 4.420 nan 0.000 0.221 226 P C 1.212 178.508 177.300 -0.007 0.000 1.151 226 P CA 1.037 64.140 63.100 0.005 0.000 0.843 226 P CB 0.231 31.929 31.700 -0.003 0.000 0.778 227 V N -3.740 116.167 119.914 -0.012 0.000 3.541 227 V HA 0.028 4.148 4.120 -0.000 0.000 0.267 227 V C 1.320 177.393 176.094 -0.034 0.000 1.213 227 V CA 1.497 63.783 62.300 -0.022 0.000 1.149 227 V CB -0.510 31.302 31.823 -0.018 0.000 0.822 227 V HN -0.052 nan 8.190 nan 0.000 0.462 228 D N -0.645 119.740 120.400 -0.026 0.000 2.490 228 D HA 0.175 4.815 4.640 -0.000 0.000 0.244 228 D C 0.505 176.774 176.300 -0.051 0.000 0.979 228 D CA 0.836 54.812 54.000 -0.040 0.000 0.924 228 D CB 0.260 41.046 40.800 -0.024 0.000 1.075 228 D HN 0.629 nan 8.370 nan 0.000 0.488 229 H N -0.458 118.525 119.070 -0.145 0.000 2.930 229 H HA 0.214 4.770 4.556 -0.000 0.000 0.371 229 H C -2.293 172.945 175.328 -0.150 0.000 1.169 229 H CA -1.585 54.343 56.048 -0.200 0.000 1.157 229 H CB 2.654 32.287 29.762 -0.215 0.000 1.789 229 H HN -0.319 nan 8.280 nan 0.000 0.547 230 P HA -0.066 nan 4.420 nan 0.000 0.224 230 P C -0.044 177.346 177.300 0.150 0.000 1.142 230 P CA 1.268 64.268 63.100 -0.167 0.000 0.778 230 P CB 0.110 31.648 31.700 -0.270 0.000 0.764 231 H N -1.603 117.641 119.070 0.290 0.000 2.683 231 H HA 0.486 5.042 4.556 -0.000 0.000 0.276 231 H C 0.646 175.965 175.328 -0.015 0.000 1.564 231 H CA -0.750 55.309 56.048 0.018 0.000 1.590 231 H CB -0.059 29.686 29.762 -0.029 0.000 1.692 231 H HN -0.020 nan 8.280 nan 0.000 0.871 232 G N -1.174 107.675 108.800 0.081 0.000 2.764 232 G HA2 0.254 4.214 3.960 -0.000 0.000 0.686 232 G HA3 0.254 4.214 3.960 -0.000 0.000 0.686 232 G C 0.090 174.998 174.900 0.014 0.000 1.258 232 G CA -0.202 44.924 45.100 0.043 0.000 0.846 232 G HN 1.262 nan 8.290 nan 0.000 0.596 233 G N -0.426 108.382 108.800 0.012 0.000 2.362 233 G HA2 0.592 4.552 3.960 -0.000 0.000 0.517 233 G HA3 0.592 4.552 3.960 -0.000 0.000 0.517 233 G C 1.259 176.163 174.900 0.006 0.000 1.256 233 G CA 1.142 46.245 45.100 0.005 0.000 1.027 233 G HN 3.087 nan 8.290 nan 0.000 0.491 234 G N -1.132 107.670 108.800 0.003 0.000 2.134 234 G HA2 0.261 4.221 3.960 -0.000 0.000 0.209 234 G HA3 0.261 4.221 3.960 -0.000 0.000 0.209 234 G C 0.728 175.633 174.900 0.007 0.000 0.993 234 G CA 1.501 46.604 45.100 0.004 0.000 0.669 234 G HN 2.460 nan 8.290 nan 0.000 0.519 235 E N -2.538 117.666 120.200 0.006 0.000 4.851 235 E HA -0.132 4.218 4.350 -0.000 0.000 0.236 235 E C 1.057 177.661 176.600 0.007 0.000 0.875 235 E CA 3.177 59.581 56.400 0.005 0.000 1.939 235 E CB -1.463 28.239 29.700 0.004 0.000 1.780 235 E HN 2.304 nan 8.360 nan 0.000 0.453 236 G N -1.523 107.284 108.800 0.010 0.000 1.885 236 G HA2 0.493 4.453 3.960 -0.000 0.000 0.309 236 G HA3 0.493 4.453 3.960 -0.000 0.000 0.309 236 G C -0.064 174.846 174.900 0.018 0.000 1.751 236 G CA 0.030 45.137 45.100 0.011 0.000 0.949 236 G HN 0.211 nan 8.290 nan 0.000 0.564 237 R N 0.718 121.232 120.500 0.024 0.000 3.768 237 R HA -0.278 4.062 4.340 -0.000 0.000 0.222 237 R C 1.105 177.441 176.300 0.061 0.000 0.589 237 R CA 1.629 57.751 56.100 0.037 0.000 1.078 237 R CB -1.849 28.465 30.300 0.023 0.000 0.882 237 R HN 1.332 nan 8.270 nan 0.000 0.602 238 N N -1.281 117.455 118.700 0.059 0.000 6.631 238 N HA -0.205 4.535 4.740 -0.000 0.000 0.405 238 N C 0.363 175.984 175.510 0.185 0.000 0.935 238 N CA 1.746 54.844 53.050 0.080 0.000 1.347 238 N CB -0.972 37.541 38.487 0.045 0.000 0.808 238 N HN 0.560 nan 8.380 nan 0.000 0.362 239 F N -2.215 117.700 119.950 -0.059 0.000 1.870 239 F HA 0.306 4.833 4.527 -0.000 0.000 0.237 239 F C 1.231 176.972 175.800 -0.098 0.000 1.280 239 F CA 1.230 59.170 58.000 -0.098 0.000 1.195 239 F CB -0.585 38.339 39.000 -0.126 0.000 2.094 239 F HN 0.930 nan 8.300 nan 0.000 0.105 240 G N 3.424 112.279 108.800 0.092 0.000 2.212 240 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.267 240 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.267 240 G C 0.032 174.843 174.900 -0.148 0.000 1.002 240 G CA 0.919 46.004 45.100 -0.025 0.000 0.729 240 G HN 0.388 nan 8.290 nan 0.000 0.517 241 K N -0.662 119.517 120.400 -0.368 0.000 2.393 241 K HA 0.491 4.811 4.320 -0.000 0.000 0.241 241 K C -0.319 176.131 176.600 -0.251 0.000 1.055 241 K CA -0.833 55.244 56.287 -0.349 0.000 0.951 241 K CB 0.760 32.874 32.500 -0.643 0.000 1.285 241 K HN 0.300 nan 8.250 nan 0.000 0.500 242 H N 1.654 120.687 119.070 -0.061 0.000 2.697 242 H HA 0.211 4.766 4.556 -0.000 0.000 0.270 242 H C -2.195 173.215 175.328 0.137 0.000 1.188 242 H CA -1.749 54.331 56.048 0.054 0.000 1.322 242 H CB 0.485 30.273 29.762 0.043 0.000 1.405 242 H HN 0.130 nan 8.280 nan 0.000 0.502 243 P HA -0.181 nan 4.420 nan 0.000 0.247 243 P C -0.258 177.274 177.300 0.387 0.000 1.103 243 P CA 0.708 64.061 63.100 0.422 0.000 0.797 243 P CB 0.067 31.952 31.700 0.309 0.000 0.710 244 V N 0.491 120.686 119.914 0.470 0.000 3.130 244 V HA 0.749 4.868 4.120 -0.000 0.000 0.310 244 V C 0.233 176.371 176.094 0.073 0.000 1.158 244 V CA -0.979 61.442 62.300 0.202 0.000 1.029 244 V CB 1.676 33.570 31.823 0.117 0.000 1.057 244 V HN 0.456 nan 8.190 nan 0.000 0.436 245 T N -0.900 113.710 114.554 0.094 0.000 2.898 245 T HA 0.359 4.709 4.350 -0.000 0.000 0.301 245 T C -1.339 173.276 174.700 -0.142 0.000 1.049 245 T CA -1.006 61.182 62.100 0.145 0.000 1.095 245 T CB 0.918 70.015 68.868 0.382 0.000 0.976 245 T HN 0.716 nan 8.240 nan 0.000 0.539 246 P HA -0.069 nan 4.420 nan 0.000 0.224 246 P C 0.396 177.228 177.300 -0.781 0.000 1.142 246 P CA 1.162 63.674 63.100 -0.981 0.000 0.778 246 P CB -0.012 31.124 31.700 -0.940 0.000 0.764 247 W N -0.832 120.357 121.300 -0.185 0.000 3.015 247 W HA 0.409 5.069 4.660 -0.000 0.000 0.429 247 W C 0.957 177.407 176.519 -0.114 0.000 0.976 247 W CA -0.159 57.111 57.345 -0.124 0.000 2.086 247 W CB -0.292 29.125 29.460 -0.072 0.000 1.125 247 W HN 0.120 nan 8.180 nan 0.000 0.721 248 G N 0.985 109.792 108.800 0.011 0.000 2.228 248 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.270 248 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.270 248 G C 0.238 175.171 174.900 0.055 0.000 0.976 248 G CA 0.350 45.449 45.100 -0.001 0.000 0.636 248 G HN 0.077 nan 8.290 nan 0.000 0.542 249 V N 3.818 123.796 119.914 0.107 0.000 2.540 249 V HA 0.218 4.338 4.120 -0.000 0.000 0.297 249 V C 1.150 177.298 176.094 0.090 0.000 1.024 249 V CA 0.211 62.564 62.300 0.089 0.000 1.105 249 V CB 0.954 32.831 31.823 0.090 0.000 0.938 249 V HN 0.602 nan 8.190 nan 0.000 0.482 250 Q N 4.001 123.845 119.800 0.073 0.000 2.421 250 Q HA 0.324 4.664 4.340 -0.000 0.000 0.255 250 Q C 0.004 176.062 176.000 0.097 0.000 1.013 250 Q CA -0.082 55.775 55.803 0.090 0.000 0.895 250 Q CB 0.373 29.153 28.738 0.070 0.000 1.271 250 Q HN 0.707 nan 8.270 nan 0.000 0.460 251 T N 0.125 114.752 114.554 0.122 0.000 2.676 251 T HA 0.414 4.764 4.350 -0.000 0.000 0.269 251 T C -0.536 174.225 174.700 0.103 0.000 0.952 251 T CA -0.898 61.272 62.100 0.116 0.000 1.040 251 T CB 0.538 69.495 68.868 0.147 0.000 1.352 251 T HN 0.622 nan 8.240 nan 0.000 0.554 252 K N 0.750 121.205 120.400 0.092 0.000 3.585 252 K HA 0.020 4.339 4.320 -0.000 0.000 0.275 252 K C 0.070 176.705 176.600 0.059 0.000 1.026 252 K CA 1.083 57.415 56.287 0.075 0.000 0.800 252 K CB -1.736 30.816 32.500 0.086 0.000 1.401 252 K HN 1.552 nan 8.250 nan 0.000 0.453 253 G N 1.137 109.966 108.800 0.048 0.000 2.858 253 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.266 253 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.266 253 G C 0.079 175.000 174.900 0.035 0.000 1.023 253 G CA 0.036 45.158 45.100 0.036 0.000 1.172 253 G HN 0.335 nan 8.290 nan 0.000 0.523 254 K N 0.322 120.739 120.400 0.029 0.000 2.603 254 K HA 0.143 4.463 4.320 -0.000 0.000 0.216 254 K C 1.742 178.351 176.600 0.015 0.000 1.562 254 K CA 0.639 56.941 56.287 0.024 0.000 1.012 254 K CB 0.175 32.693 32.500 0.030 0.000 1.280 254 K HN 0.635 nan 8.250 nan 0.000 0.620 255 K N -0.786 119.623 120.400 0.014 0.000 6.796 255 K HA -0.317 4.003 4.320 -0.000 0.000 0.469 255 K C 0.678 177.280 176.600 0.002 0.000 0.368 255 K CA 2.715 59.007 56.287 0.007 0.000 1.945 255 K CB -1.861 30.642 32.500 0.004 0.000 0.693 255 K HN 0.353 nan 8.250 nan 0.000 0.773 256 T N -1.577 112.977 114.554 -0.000 0.000 10.649 256 T HA -0.343 4.007 4.350 -0.000 0.000 0.405 256 T C 0.333 175.026 174.700 -0.011 0.000 1.545 256 T CA 1.875 63.970 62.100 -0.008 0.000 2.508 256 T CB -1.353 67.508 68.868 -0.011 0.000 2.850 256 T HN 0.474 nan 8.240 nan 0.000 1.062 257 R N 2.340 122.835 120.500 -0.008 0.000 2.500 257 R HA 0.323 4.663 4.340 -0.000 0.000 0.281 257 R C -0.301 175.993 176.300 -0.011 0.000 0.953 257 R CA 1.407 57.502 56.100 -0.008 0.000 1.108 257 R CB -0.138 30.159 30.300 -0.005 0.000 0.901 257 R HN 0.605 nan 8.270 nan 0.000 0.410 258 S N 3.387 119.080 115.700 -0.012 0.000 2.441 258 S HA 0.209 4.679 4.470 -0.000 0.000 0.187 258 S C -0.532 174.060 174.600 -0.012 0.000 0.917 258 S CA -0.687 57.505 58.200 -0.014 0.000 1.078 258 S CB 0.179 63.369 63.200 -0.016 0.000 1.379 258 S HN 0.747 nan 8.310 nan 0.000 0.399 259 N N 2.392 121.085 118.700 -0.012 0.000 2.909 259 N HA 0.343 5.083 4.740 -0.000 0.000 0.243 259 N C 0.779 176.279 175.510 -0.017 0.000 1.018 259 N CA 0.915 53.960 53.050 -0.009 0.000 1.068 259 N CB 0.013 38.501 38.487 0.002 0.000 1.651 259 N HN 0.616 nan 8.380 nan 0.000 0.509 260 K N -0.782 119.602 120.400 -0.028 0.000 4.770 260 K HA -0.268 4.052 4.320 -0.000 0.000 0.417 260 K C 1.166 177.732 176.600 -0.055 0.000 0.474 260 K CA 1.708 57.969 56.287 -0.043 0.000 1.797 260 K CB -0.918 31.561 32.500 -0.034 0.000 1.001 260 K HN 0.135 nan 8.250 nan 0.000 0.567 261 R N 1.608 122.088 120.500 -0.032 0.000 2.323 261 R HA -0.044 4.296 4.340 -0.000 0.000 0.198 261 R C 1.077 177.369 176.300 -0.013 0.000 0.988 261 R CA 1.893 57.980 56.100 -0.023 0.000 1.041 261 R CB 0.121 30.424 30.300 0.004 0.000 0.926 261 R HN 0.536 nan 8.270 nan 0.000 0.476 262 T N -4.858 109.682 114.554 -0.024 0.000 3.326 262 T HA 0.105 4.455 4.350 -0.000 0.000 0.302 262 T C 0.475 175.138 174.700 -0.063 0.000 0.908 262 T CA -0.399 61.714 62.100 0.022 0.000 0.933 262 T CB 0.252 69.216 68.868 0.161 0.000 1.194 262 T HN -0.116 nan 8.240 nan 0.000 0.585 263 D N 2.566 122.904 120.400 -0.104 0.000 2.126 263 D HA -0.139 4.501 4.640 -0.000 0.000 0.190 263 D C 1.913 178.109 176.300 -0.174 0.000 1.001 263 D CA 1.477 55.416 54.000 -0.103 0.000 0.841 263 D CB -0.113 40.630 40.800 -0.094 0.000 0.949 263 D HN 0.494 nan 8.370 nan 0.000 0.446 264 K N 0.025 120.222 120.400 -0.337 0.000 2.030 264 K HA -0.228 4.092 4.320 -0.000 0.000 0.222 264 K C 2.161 178.574 176.600 -0.313 0.000 1.056 264 K CA 1.654 57.687 56.287 -0.424 0.000 0.957 264 K CB -0.588 31.468 32.500 -0.739 0.000 0.727 264 K HN 0.204 nan 8.250 nan 0.000 0.452 265 F N 0.466 120.351 119.950 -0.107 0.000 2.449 265 F HA -0.092 4.435 4.527 -0.000 0.000 0.299 265 F C 0.790 176.544 175.800 -0.077 0.000 1.092 265 F CA -0.338 57.590 58.000 -0.120 0.000 1.446 265 F CB -0.069 38.873 39.000 -0.096 0.000 1.084 265 F HN -0.009 nan 8.300 nan 0.000 0.567 266 I N -0.031 120.575 120.570 0.059 0.000 2.291 266 I HA 0.035 4.205 4.170 -0.000 0.000 0.292 266 I C 0.792 176.910 176.117 0.003 0.000 1.064 266 I CA 0.006 61.326 61.300 0.032 0.000 1.269 266 I CB 1.132 39.143 38.000 0.018 0.000 1.418 266 I HN -0.174 nan 8.210 nan 0.000 0.485 267 V N 6.074 125.995 119.914 0.010 0.000 2.725 267 V HA 0.215 4.335 4.120 -0.000 0.000 0.247 267 V C 0.938 177.033 176.094 0.001 0.000 1.058 267 V CA 0.737 63.038 62.300 0.001 0.000 1.080 267 V CB -0.222 31.607 31.823 0.010 0.000 0.713 267 V HN 0.674 nan 8.190 nan 0.000 0.465 268 R N 0.580 121.083 120.500 0.005 0.000 2.523 268 R HA 0.268 4.608 4.340 -0.000 0.000 0.278 268 R C -1.131 175.172 176.300 0.003 0.000 1.150 268 R CA -0.573 55.528 56.100 0.003 0.000 0.987 268 R CB 1.341 31.644 30.300 0.005 0.000 1.232 268 R HN 0.077 nan 8.270 nan 0.000 0.424 269 R N 2.668 123.168 120.500 0.001 0.000 2.641 269 R HA 0.169 4.508 4.340 -0.000 0.000 0.269 269 R C 0.327 176.627 176.300 0.000 0.000 1.074 269 R CA -0.271 55.829 56.100 0.001 0.000 1.133 269 R CB 0.446 30.746 30.300 -0.001 0.000 1.029 269 R HN 0.707 nan 8.270 nan 0.000 0.488 270 R N 0.207 120.706 120.500 -0.002 0.000 2.905 270 R HA 0.169 4.509 4.340 -0.000 0.000 0.273 270 R C -0.360 175.939 176.300 -0.001 0.000 1.033 270 R CA -0.065 56.033 56.100 -0.003 0.000 1.182 270 R CB 0.265 30.560 30.300 -0.007 0.000 1.097 270 R HN 0.401 nan 8.270 nan 0.000 0.504 271 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 0.000 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