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 1vt2_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 0.000 177.574 177.584 -0.017 0.000 1.274 1 A CA 0.000 52.027 52.037 -0.017 0.000 0.836 1 A CB 0.000 18.991 19.000 -0.015 0.000 0.831 2 V N -1.321 118.585 119.914 -0.014 0.000 3.903 2 V HA 0.624 4.744 4.120 -0.000 0.000 0.195 2 V C 0.471 176.558 176.094 -0.010 0.000 1.139 2 V CA 0.383 62.676 62.300 -0.012 0.000 1.431 2 V CB -0.642 31.175 31.823 -0.010 0.000 1.678 2 V HN 1.909 nan 8.190 nan 0.000 0.469 3 V N 0.597 120.506 119.914 -0.008 0.000 3.256 3 V HA -0.104 4.016 4.120 -0.000 0.000 0.469 3 V C -0.568 175.524 176.094 -0.002 0.000 0.682 3 V CA -0.290 62.007 62.300 -0.006 0.000 2.010 3 V CB -1.015 30.804 31.823 -0.006 0.000 2.471 3 V HN 0.827 nan 8.190 nan 0.000 0.498 4 K N 2.705 123.103 120.400 -0.003 0.000 2.288 4 K HA 0.881 5.201 4.320 -0.000 0.000 0.234 4 K C -0.812 175.787 176.600 -0.001 0.000 1.037 4 K CA -0.561 55.724 56.287 -0.002 0.000 0.914 4 K CB 1.730 34.225 32.500 -0.009 0.000 1.197 4 K HN 0.712 nan 8.250 nan 0.000 0.471 5 C N 1.621 120.919 119.300 -0.002 0.000 2.346 5 C HA 0.345 4.805 4.460 -0.000 0.000 0.326 5 C C -0.199 174.784 174.990 -0.012 0.000 1.224 5 C CA -1.410 57.609 59.018 0.001 0.000 1.408 5 C CB 0.256 28.005 27.740 0.015 0.000 2.089 5 C HN 0.658 nan 8.230 nan 0.000 0.456 6 K N 2.514 122.908 120.400 -0.011 0.000 2.518 6 K HA 0.066 4.386 4.320 -0.000 0.000 0.276 6 K C -2.210 174.377 176.600 -0.021 0.000 0.974 6 K CA -0.344 55.932 56.287 -0.018 0.000 0.986 6 K CB 0.210 32.703 32.500 -0.011 0.000 0.901 6 K HN 0.377 nan 8.250 nan 0.000 0.497 7 P HA 0.026 nan 4.420 nan 0.000 0.220 7 P C -0.005 177.284 177.300 -0.018 0.000 1.778 7 P CA 0.038 63.116 63.100 -0.036 0.000 0.912 7 P CB -0.531 31.137 31.700 -0.053 0.000 1.861 8 T N -2.150 112.400 114.554 -0.007 0.000 3.406 8 T HA 0.376 4.726 4.350 -0.000 0.000 0.244 8 T C 0.071 174.775 174.700 0.008 0.000 0.949 8 T CA -0.302 61.798 62.100 0.001 0.000 0.926 8 T CB -1.256 67.615 68.868 0.005 0.000 1.089 8 T HN 0.245 nan 8.240 nan 0.000 0.604 9 S N -0.791 114.913 115.700 0.006 0.000 2.915 9 S HA 0.229 4.699 4.470 -0.000 0.000 0.274 9 S C -3.567 171.041 174.600 0.014 0.000 0.746 9 S CA -1.428 56.779 58.200 0.013 0.000 0.796 9 S CB -0.233 62.980 63.200 0.022 0.000 1.004 9 S HN 0.169 nan 8.310 nan 0.000 0.549 10 P HA 0.478 nan 4.420 nan 0.000 0.268 10 P C 1.159 178.478 177.300 0.032 0.000 1.205 10 P CA 1.514 64.631 63.100 0.029 0.000 0.771 10 P CB 0.200 31.917 31.700 0.027 0.000 0.858 11 G N 1.791 110.622 108.800 0.051 0.000 2.132 11 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.228 11 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.228 11 G C 0.856 175.778 174.900 0.037 0.000 1.000 11 G CA -0.110 45.008 45.100 0.029 0.000 0.693 11 G HN 0.582 nan 8.290 nan 0.000 0.515 12 R N -0.907 119.619 120.500 0.044 0.000 2.851 12 R HA 0.171 4.511 4.340 -0.000 0.000 0.177 12 R C 2.242 178.544 176.300 0.005 0.000 0.888 12 R CA 0.685 56.805 56.100 0.033 0.000 1.326 12 R CB -0.415 29.901 30.300 0.027 0.000 1.668 12 R HN 0.431 nan 8.270 nan 0.000 0.575 13 R N 0.399 120.879 120.500 -0.033 0.000 2.139 13 R HA -0.123 4.217 4.340 -0.000 0.000 0.243 13 R C 1.129 177.281 176.300 -0.247 0.000 1.145 13 R CA 1.858 57.866 56.100 -0.154 0.000 0.976 13 R CB -0.232 29.933 30.300 -0.225 0.000 0.866 13 R HN 0.304 nan 8.270 nan 0.000 0.449 14 H N -0.294 118.769 119.070 -0.011 0.000 2.476 14 H HA 0.155 4.711 4.556 -0.000 0.000 0.292 14 H C 0.447 175.768 175.328 -0.012 0.000 1.019 14 H CA 0.450 56.489 56.048 -0.015 0.000 1.330 14 H CB 0.116 29.865 29.762 -0.022 0.000 1.451 14 H HN -0.029 nan 8.280 nan 0.000 0.535 15 V N 3.049 123.026 119.914 0.104 0.000 2.742 15 V HA -0.129 3.991 4.120 -0.000 0.000 0.302 15 V C 0.397 176.518 176.094 0.044 0.000 1.133 15 V CA 0.671 63.009 62.300 0.063 0.000 1.284 15 V CB 0.167 32.026 31.823 0.061 0.000 0.850 15 V HN 0.027 nan 8.190 nan 0.000 0.494 16 V N 6.244 126.178 119.914 0.034 0.000 2.398 16 V HA 0.369 4.489 4.120 -0.000 0.000 0.282 16 V C 0.131 176.232 176.094 0.013 0.000 1.014 16 V CA -0.770 61.541 62.300 0.018 0.000 0.838 16 V CB 1.501 33.330 31.823 0.010 0.000 1.018 16 V HN 0.803 nan 8.190 nan 0.000 0.432 17 K N 2.979 123.389 120.400 0.017 0.000 2.138 17 K HA 0.589 4.909 4.320 -0.000 0.000 0.263 17 K C -0.846 175.752 176.600 -0.004 0.000 0.965 17 K CA -0.363 55.933 56.287 0.015 0.000 0.868 17 K CB 2.130 34.649 32.500 0.032 0.000 1.083 17 K HN 0.451 nan 8.250 nan 0.000 0.443 18 V N 4.142 124.046 119.914 -0.017 0.000 2.509 18 V HA 0.389 4.509 4.120 -0.000 0.000 0.284 18 V C -0.939 175.133 176.094 -0.038 0.000 1.047 18 V CA -0.445 61.839 62.300 -0.026 0.000 0.952 18 V CB 1.546 33.351 31.823 -0.029 0.000 0.988 18 V HN 0.419 nan 8.190 nan 0.000 0.469 19 V N 7.038 126.931 119.914 -0.034 0.000 2.340 19 V HA 0.372 4.492 4.120 -0.000 0.000 0.277 19 V C 0.052 176.123 176.094 -0.040 0.000 1.017 19 V CA -0.660 61.618 62.300 -0.038 0.000 0.820 19 V CB 0.913 32.721 31.823 -0.026 0.000 1.028 19 V HN 0.972 nan 8.190 nan 0.000 0.436 20 N N 6.826 125.493 118.700 -0.054 0.000 2.442 20 N HA 0.248 4.988 4.740 -0.000 0.000 0.265 20 N C -1.658 173.832 175.510 -0.034 0.000 1.138 20 N CA -1.012 52.011 53.050 -0.045 0.000 0.956 20 N CB 1.527 39.980 38.487 -0.057 0.000 1.067 20 N HN 0.454 nan 8.380 nan 0.000 0.474 21 P HA 0.055 nan 4.420 nan 0.000 0.259 21 P C 0.525 177.812 177.300 -0.021 0.000 1.233 21 P CA 0.525 63.611 63.100 -0.025 0.000 0.827 21 P CB 0.555 32.241 31.700 -0.023 0.000 1.154 22 E N -0.596 119.595 120.200 -0.016 0.000 2.285 22 E HA 0.010 4.360 4.350 -0.000 0.000 0.194 22 E C 0.536 177.139 176.600 0.006 0.000 0.997 22 E CA -0.029 56.366 56.400 -0.008 0.000 0.845 22 E CB -0.086 29.609 29.700 -0.008 0.000 0.782 22 E HN 0.038 nan 8.360 nan 0.000 0.491 23 L N 0.728 121.956 121.223 0.009 0.000 2.456 23 L HA -0.039 4.301 4.340 -0.000 0.000 0.266 23 L C 1.131 178.039 176.870 0.063 0.000 1.258 23 L CA 0.955 55.819 54.840 0.041 0.000 0.823 23 L CB -0.101 41.979 42.059 0.035 0.000 1.100 23 L HN 0.179 nan 8.230 nan 0.000 0.531 24 H N 0.130 119.207 119.070 0.011 0.000 2.683 24 H HA 0.300 4.856 4.556 -0.000 0.000 0.276 24 H C 0.065 175.406 175.328 0.022 0.000 1.564 24 H CA -0.360 55.697 56.048 0.016 0.000 1.590 24 H CB 1.419 31.194 29.762 0.022 0.000 1.692 24 H HN 0.376 nan 8.280 nan 0.000 0.871 25 K N -0.434 119.971 120.400 0.009 0.000 2.509 25 K HA 0.179 4.499 4.320 -0.000 0.000 0.205 25 K C 0.950 177.673 176.600 0.204 0.000 1.336 25 K CA 0.269 56.584 56.287 0.046 0.000 0.912 25 K CB -0.353 32.079 32.500 -0.112 0.000 1.568 25 K HN 0.604 nan 8.250 nan 0.000 0.475 26 G N 2.573 111.590 108.800 0.361 0.000 2.664 26 G HA2 0.073 4.033 3.960 -0.000 0.000 0.242 26 G HA3 0.073 4.033 3.960 -0.000 0.000 0.242 26 G C -0.353 174.656 174.900 0.182 0.000 1.225 26 G CA -0.255 44.987 45.100 0.238 0.000 0.849 26 G HN 0.089 nan 8.290 nan 0.000 0.581 27 K N 1.815 122.289 120.400 0.123 0.000 2.606 27 K HA -0.072 4.248 4.320 -0.000 0.000 0.279 27 K C -1.152 175.522 176.600 0.124 0.000 0.961 27 K CA -0.250 56.099 56.287 0.104 0.000 1.002 27 K CB 0.374 32.920 32.500 0.077 0.000 0.871 27 K HN 0.345 nan 8.250 nan 0.000 0.508 28 P HA -0.111 nan 4.420 nan 0.000 0.199 28 P C -0.197 177.291 177.300 0.314 0.000 1.146 28 P CA 1.244 64.461 63.100 0.195 0.000 0.905 28 P CB 0.186 32.013 31.700 0.212 0.000 0.737 29 F N -2.045 117.932 119.950 0.045 0.000 3.240 29 F HA 0.510 5.037 4.527 -0.000 0.000 0.370 29 F C 0.897 176.677 175.800 -0.033 0.000 1.271 29 F CA -0.879 57.103 58.000 -0.030 0.000 1.224 29 F CB 0.429 39.355 39.000 -0.122 0.000 1.624 29 F HN 0.112 nan 8.300 nan 0.000 0.658 30 A N 5.071 127.742 122.820 -0.247 0.000 1.958 30 A HA -0.111 4.209 4.320 -0.000 0.000 0.221 30 A C -0.757 176.694 177.584 -0.222 0.000 1.178 30 A CA 1.980 53.895 52.037 -0.203 0.000 0.642 30 A CB -1.524 17.350 19.000 -0.209 0.000 0.816 30 A HN 0.582 nan 8.150 nan 0.000 0.453 31 P HA -0.006 nan 4.420 nan 0.000 0.231 31 P C 0.260 177.515 177.300 -0.075 0.000 1.158 31 P CA 0.887 63.846 63.100 -0.235 0.000 0.763 31 P CB -0.032 31.483 31.700 -0.308 0.000 0.805 32 L N -2.206 118.999 121.223 -0.031 0.000 3.347 32 L HA 0.290 4.630 4.340 -0.000 0.000 0.306 32 L C 0.192 177.104 176.870 0.070 0.000 1.301 32 L CA -0.099 54.747 54.840 0.011 0.000 0.985 32 L CB 0.297 42.296 42.059 -0.100 0.000 1.400 32 L HN -0.112 nan 8.230 nan 0.000 0.601 33 L N -0.071 121.184 121.223 0.053 0.000 2.216 33 L HA 0.693 5.033 4.340 -0.000 0.000 0.260 33 L C -0.139 176.786 176.870 0.091 0.000 1.036 33 L CA -0.531 54.354 54.840 0.076 0.000 0.914 33 L CB 2.179 44.272 42.059 0.056 0.000 1.501 33 L HN 0.193 nan 8.230 nan 0.000 0.485 34 E N -1.345 118.919 120.200 0.107 0.000 2.094 34 E HA 0.188 4.538 4.350 -0.000 0.000 0.237 34 E C -0.487 176.163 176.600 0.083 0.000 1.460 34 E CA -0.763 55.694 56.400 0.095 0.000 0.965 34 E CB 1.300 31.076 29.700 0.125 0.000 1.641 34 E HN 0.217 nan 8.360 nan 0.000 0.532 35 K N 0.077 120.516 120.400 0.065 0.000 1.991 35 K HA -0.030 4.290 4.320 -0.000 0.000 0.208 35 K C 0.832 177.463 176.600 0.052 0.000 1.038 35 K CA 1.935 58.249 56.287 0.045 0.000 0.943 35 K CB -0.522 31.993 32.500 0.026 0.000 0.736 35 K HN 0.613 nan 8.250 nan 0.000 0.440 36 N N -0.754 117.971 118.700 0.042 0.000 3.988 36 N HA -0.259 4.481 4.740 -0.000 0.000 0.234 36 N C -1.048 174.473 175.510 0.019 0.000 0.264 36 N CA 2.273 55.343 53.050 0.034 0.000 2.979 36 N CB -1.323 37.213 38.487 0.083 0.000 1.416 36 N HN 0.375 nan 8.380 nan 0.000 0.300 37 S N -0.039 115.678 115.700 0.028 0.000 3.152 37 S HA -0.138 4.332 4.470 -0.000 0.000 0.857 37 S C -0.214 174.398 174.600 0.021 0.000 1.044 37 S CA 0.932 59.144 58.200 0.020 0.000 1.231 37 S CB -0.286 62.921 63.200 0.012 0.000 0.871 37 S HN 0.603 nan 8.310 nan 0.000 0.252 38 K N 2.358 122.774 120.400 0.026 0.000 2.185 38 K HA 0.209 4.529 4.320 -0.000 0.000 0.245 38 K C 1.615 178.228 176.600 0.021 0.000 1.035 38 K CA 0.597 56.903 56.287 0.031 0.000 0.847 38 K CB 0.012 32.535 32.500 0.038 0.000 1.056 38 K HN 1.126 nan 8.250 nan 0.000 0.518 39 S N -2.805 112.909 115.700 0.023 0.000 2.700 39 S HA 0.143 4.613 4.470 -0.000 0.000 0.272 39 S C 1.139 175.750 174.600 0.017 0.000 1.052 39 S CA 0.380 58.589 58.200 0.015 0.000 1.317 39 S CB 0.323 63.528 63.200 0.009 0.000 1.212 39 S HN 0.839 nan 8.310 nan 0.000 0.675 40 G N 1.749 110.565 108.800 0.025 0.000 2.200 40 G HA2 0.022 3.982 3.960 -0.000 0.000 0.268 40 G HA3 0.022 3.982 3.960 -0.000 0.000 0.268 40 G C 1.334 176.246 174.900 0.019 0.000 0.986 40 G CA 0.711 45.826 45.100 0.026 0.000 0.677 40 G HN 2.055 nan 8.290 nan 0.000 0.532 41 G N -1.778 107.032 108.800 0.017 0.000 2.182 41 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.248 41 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.248 41 G C 0.187 175.089 174.900 0.004 0.000 1.042 41 G CA 1.074 46.180 45.100 0.010 0.000 0.775 41 G HN 0.981 nan 8.290 nan 0.000 0.501 42 R N -0.334 120.169 120.500 0.005 0.000 2.668 42 R HA 0.605 4.945 4.340 -0.000 0.000 0.279 42 R C 0.832 177.132 176.300 -0.001 0.000 0.976 42 R CA -0.489 55.613 56.100 0.003 0.000 0.978 42 R CB 0.662 30.966 30.300 0.006 0.000 1.133 42 R HN 0.384 nan 8.270 nan 0.000 0.484 43 N N -0.333 118.366 118.700 -0.002 0.000 2.374 43 N HA 0.058 4.798 4.740 -0.000 0.000 0.284 43 N C 0.341 175.849 175.510 -0.004 0.000 1.280 43 N CA -0.675 52.372 53.050 -0.005 0.000 0.963 43 N CB 0.546 39.029 38.487 -0.005 0.000 1.141 43 N HN 0.495 nan 8.380 nan 0.000 0.565 44 N N 0.813 119.510 118.700 -0.006 0.000 2.109 44 N HA -0.107 4.633 4.740 -0.000 0.000 0.188 44 N C 0.761 176.270 175.510 -0.003 0.000 1.034 44 N CA 1.091 54.139 53.050 -0.005 0.000 0.846 44 N CB -0.984 37.499 38.487 -0.007 0.000 1.010 44 N HN 0.449 nan 8.380 nan 0.000 0.425 45 N N 0.629 119.327 118.700 -0.003 0.000 2.493 45 N HA -0.103 4.637 4.740 -0.000 0.000 0.191 45 N C 1.416 176.927 175.510 0.002 0.000 1.041 45 N CA 1.217 54.267 53.050 -0.000 0.000 0.904 45 N CB -0.493 37.994 38.487 -0.001 0.000 0.948 45 N HN 0.567 nan 8.380 nan 0.000 0.446 46 G N -0.142 108.659 108.800 0.002 0.000 2.435 46 G HA2 -0.398 3.562 3.960 -0.000 0.000 0.245 46 G HA3 -0.398 3.562 3.960 -0.000 0.000 0.245 46 G C 0.347 175.251 174.900 0.007 0.000 1.073 46 G CA 0.361 45.464 45.100 0.005 0.000 0.638 46 G HN 0.417 nan 8.290 nan 0.000 0.521 47 R N 0.543 121.048 120.500 0.009 0.000 2.640 47 R HA 0.391 4.731 4.340 -0.000 0.000 0.270 47 R C 0.754 177.063 176.300 0.015 0.000 1.024 47 R CA 0.011 56.120 56.100 0.016 0.000 1.085 47 R CB 0.362 30.674 30.300 0.020 0.000 0.963 47 R HN 0.412 nan 8.270 nan 0.000 0.426 48 I N 2.089 122.672 120.570 0.022 0.000 2.496 48 I HA -0.044 4.126 4.170 -0.000 0.000 0.285 48 I C 1.644 177.776 176.117 0.026 0.000 1.080 48 I CA 0.217 61.528 61.300 0.019 0.000 1.404 48 I CB 1.303 39.312 38.000 0.015 0.000 1.403 48 I HN 0.809 nan 8.210 nan 0.000 0.539 49 T N -0.324 114.234 114.554 0.008 0.000 3.071 49 T HA 0.080 4.430 4.350 -0.000 0.000 0.239 49 T C 0.732 175.427 174.700 -0.010 0.000 0.997 49 T CA 0.291 62.387 62.100 -0.008 0.000 1.134 49 T CB 0.139 68.994 68.868 -0.023 0.000 0.928 49 T HN 0.655 nan 8.240 nan 0.000 0.453 50 T N 0.310 114.860 114.554 -0.007 0.000 2.863 50 T HA 0.804 5.154 4.350 -0.000 0.000 0.285 50 T C -0.451 174.221 174.700 -0.047 0.000 1.009 50 T CA -1.034 61.062 62.100 -0.007 0.000 0.989 50 T CB 2.821 71.693 68.868 0.006 0.000 1.004 50 T HN 0.099 nan 8.240 nan 0.000 0.455 51 R N 0.063 120.478 120.500 -0.142 0.000 2.542 51 R HA 0.495 4.835 4.340 -0.000 0.000 0.227 51 R C 0.265 176.382 176.300 -0.305 0.000 1.257 51 R CA -0.503 55.369 56.100 -0.379 0.000 1.053 51 R CB -0.468 29.308 30.300 -0.874 0.000 1.463 51 R HN 1.024 nan 8.270 nan 0.000 0.550 52 H N -2.050 117.055 119.070 0.058 0.000 2.580 52 H HA -0.208 4.348 4.556 -0.000 0.000 0.316 52 H C -0.602 174.756 175.328 0.050 0.000 1.073 52 H CA 0.517 56.595 56.048 0.050 0.000 1.135 52 H CB -1.647 28.144 29.762 0.048 0.000 1.437 52 H HN 0.209 nan 8.280 nan 0.000 0.404 53 I N -0.108 120.513 120.570 0.084 0.000 2.466 53 I HA 0.678 4.848 4.170 -0.000 0.000 0.289 53 I C 0.238 176.395 176.117 0.065 0.000 1.026 53 I CA 0.555 61.902 61.300 0.079 0.000 1.078 53 I CB 1.982 40.017 38.000 0.059 0.000 1.249 53 I HN 0.408 nan 8.210 nan 0.000 0.429 54 G N 4.391 113.236 108.800 0.076 0.000 2.414 54 G HA2 0.594 4.554 3.960 -0.000 0.000 0.213 54 G HA3 0.594 4.554 3.960 -0.000 0.000 0.213 54 G C -0.657 174.292 174.900 0.083 0.000 1.444 54 G CA -0.111 45.031 45.100 0.070 0.000 1.076 54 G HN 1.656 nan 8.290 nan 0.000 0.638 55 G N -0.175 108.680 108.800 0.093 0.000 2.350 55 G HA2 0.741 4.700 3.960 -0.000 0.000 0.276 55 G HA3 0.741 4.700 3.960 -0.000 0.000 0.276 55 G C 0.991 175.976 174.900 0.142 0.000 1.313 55 G CA 1.578 46.744 45.100 0.110 0.000 0.903 55 G HN 2.777 nan 8.290 nan 0.000 0.490 56 G N -0.730 108.181 108.800 0.186 0.000 3.594 56 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.285 56 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.285 56 G C 0.208 175.296 174.900 0.313 0.000 1.551 56 G CA 0.993 46.250 45.100 0.261 0.000 1.061 56 G HN 1.628 nan 8.290 nan 0.000 0.624 57 H N 0.427 119.537 119.070 0.067 0.000 2.930 57 H HA 0.378 4.934 4.556 -0.000 0.000 0.371 57 H C 0.950 176.299 175.328 0.035 0.000 1.169 57 H CA -0.442 55.628 56.048 0.037 0.000 1.157 57 H CB 2.000 31.772 29.762 0.017 0.000 1.789 57 H HN 0.371 nan 8.280 nan 0.000 0.547 58 K N 1.188 121.556 120.400 -0.053 0.000 2.044 58 K HA -0.138 4.182 4.320 -0.000 0.000 0.210 58 K C -0.180 176.451 176.600 0.052 0.000 1.049 58 K CA 1.329 57.608 56.287 -0.014 0.000 0.927 58 K CB 0.057 32.521 32.500 -0.060 0.000 0.713 58 K HN 0.621 nan 8.250 nan 0.000 0.443 59 Q N -1.798 118.054 119.800 0.087 0.000 3.185 59 Q HA -0.170 4.170 4.340 -0.000 0.000 0.034 59 Q C -1.367 174.679 176.000 0.076 0.000 1.683 59 Q CA 0.280 56.135 55.803 0.087 0.000 0.263 59 Q CB -0.522 28.268 28.738 0.087 0.000 0.583 59 Q HN 0.477 nan 8.270 nan 0.000 0.322 60 A N 3.856 126.718 122.820 0.070 0.000 2.328 60 A HA 0.473 4.793 4.320 -0.000 0.000 0.318 60 A C -0.900 176.748 177.584 0.106 0.000 1.347 60 A CA -0.409 51.678 52.037 0.085 0.000 0.842 60 A CB 0.387 19.425 19.000 0.063 0.000 1.148 60 A HN 0.566 nan 8.150 nan 0.000 0.499 61 Y N 2.274 122.590 120.300 0.028 0.000 2.903 61 Y HA 0.145 4.695 4.550 -0.000 0.000 0.338 61 Y C 0.605 176.542 175.900 0.062 0.000 1.265 61 Y CA 1.123 59.243 58.100 0.034 0.000 1.532 61 Y CB 0.409 38.894 38.460 0.041 0.000 1.293 61 Y HN 0.716 nan 8.280 nan 0.000 0.609 62 R N 4.909 124.995 120.500 -0.690 0.000 2.787 62 R HA 0.312 4.652 4.340 -0.000 0.000 0.271 62 R C 0.577 176.540 176.300 -0.562 0.000 0.993 62 R CA -0.655 55.228 56.100 -0.362 0.000 0.993 62 R CB 0.731 30.915 30.300 -0.194 0.000 1.155 62 R HN 0.610 nan 8.270 nan 0.000 0.486 63 I N 0.429 120.971 120.570 -0.048 0.000 2.110 63 I HA -0.071 4.099 4.170 -0.000 0.000 0.236 63 I C 0.208 176.307 176.117 -0.030 0.000 1.068 63 I CA 1.115 62.425 61.300 0.015 0.000 1.333 63 I CB -0.469 37.573 38.000 0.071 0.000 1.054 63 I HN 0.334 nan 8.210 nan 0.000 0.402 64 V N 2.669 122.566 119.914 -0.028 0.000 3.457 64 V HA -0.190 3.930 4.120 -0.000 0.000 0.472 64 V C -0.003 175.946 176.094 -0.241 0.000 0.682 64 V CA -0.019 62.130 62.300 -0.251 0.000 1.992 64 V CB -1.363 30.114 31.823 -0.576 0.000 2.437 64 V HN 0.620 nan 8.190 nan 0.000 0.499 65 D N 4.942 125.259 120.400 -0.138 0.000 2.498 65 D HA 0.269 4.909 4.640 -0.000 0.000 0.229 65 D C 0.715 176.969 176.300 -0.076 0.000 1.188 65 D CA 0.160 54.131 54.000 -0.048 0.000 1.028 65 D CB -0.063 40.747 40.800 0.016 0.000 1.087 65 D HN 0.412 nan 8.370 nan 0.000 0.510 66 F N 2.033 122.005 119.950 0.038 0.000 2.031 66 F HA -0.116 4.411 4.527 -0.000 0.000 0.295 66 F C 1.552 177.356 175.800 0.007 0.000 1.133 66 F CA 0.816 58.827 58.000 0.019 0.000 1.188 66 F CB -0.180 38.838 39.000 0.030 0.000 0.974 66 F HN 0.195 nan 8.300 nan 0.000 0.473 67 K N 1.974 122.507 120.400 0.222 0.000 2.338 67 K HA 0.211 4.531 4.320 -0.000 0.000 0.290 67 K C -0.543 176.103 176.600 0.077 0.000 1.069 67 K CA -0.108 56.248 56.287 0.115 0.000 0.941 67 K CB 0.370 32.922 32.500 0.086 0.000 1.023 67 K HN 0.158 nan 8.250 nan 0.000 0.477 68 R N 3.891 124.426 120.500 0.058 0.000 3.171 68 R HA 0.090 4.430 4.340 -0.000 0.000 0.241 68 R C -0.133 176.192 176.300 0.041 0.000 1.421 68 R CA -0.404 55.727 56.100 0.052 0.000 1.444 68 R CB 0.002 30.331 30.300 0.047 0.000 1.247 68 R HN 0.727 nan 8.270 nan 0.000 0.636 69 N N 1.856 120.570 118.700 0.023 0.000 2.091 69 N HA -0.113 4.627 4.740 -0.000 0.000 0.229 69 N C 0.498 175.994 175.510 -0.023 0.000 1.250 69 N CA 0.201 53.251 53.050 -0.001 0.000 0.958 69 N CB -0.114 38.365 38.487 -0.014 0.000 1.057 69 N HN 0.058 nan 8.380 nan 0.000 0.408 70 K N 0.797 121.149 120.400 -0.081 0.000 3.078 70 K HA -0.172 4.148 4.320 -0.000 0.000 0.261 70 K C -1.306 175.238 176.600 -0.094 0.000 0.947 70 K CA 0.494 56.675 56.287 -0.177 0.000 0.702 70 K CB -1.524 30.737 32.500 -0.398 0.000 1.318 70 K HN 0.439 nan 8.250 nan 0.000 0.473 71 D N -0.899 119.478 120.400 -0.038 0.000 2.349 71 D HA 0.340 4.980 4.640 -0.000 0.000 0.239 71 D C 1.533 177.836 176.300 0.005 0.000 1.315 71 D CA 1.166 55.166 54.000 0.001 0.000 0.937 71 D CB 0.096 40.897 40.800 0.001 0.000 1.133 71 D HN 0.263 nan 8.370 nan 0.000 0.489 72 G N -0.765 108.048 108.800 0.022 0.000 2.256 72 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.279 72 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.279 72 G C -0.047 174.874 174.900 0.035 0.000 0.998 72 G CA 0.203 45.317 45.100 0.023 0.000 0.720 72 G HN 0.290 nan 8.290 nan 0.000 0.521 73 I N 1.496 122.104 120.570 0.063 0.000 2.418 73 I HA 0.371 4.541 4.170 -0.000 0.000 0.287 73 I C -1.992 174.248 176.117 0.204 0.000 1.008 73 I CA -3.566 57.798 61.300 0.106 0.000 1.104 73 I CB 1.563 39.595 38.000 0.054 0.000 1.264 73 I HN -0.147 nan 8.210 nan 0.000 0.438 74 P HA 0.384 nan 4.420 nan 0.000 0.272 74 P C -0.981 176.369 177.300 0.084 0.000 1.223 74 P CA -0.294 62.860 63.100 0.090 0.000 0.784 74 P CB 1.538 33.265 31.700 0.046 0.000 0.923 75 A N 1.878 124.645 122.820 -0.089 0.000 2.517 75 A HA 0.582 4.902 4.320 -0.000 0.000 0.297 75 A C -0.762 176.684 177.584 -0.229 0.000 1.050 75 A CA -0.634 51.211 52.037 -0.320 0.000 0.694 75 A CB 1.552 19.942 19.000 -1.017 0.000 1.277 75 A HN 0.385 nan 8.150 nan 0.000 0.400 76 V N 1.153 120.955 119.914 -0.187 0.000 2.495 76 V HA 0.812 4.932 4.120 -0.000 0.000 0.298 76 V C 0.281 176.296 176.094 -0.131 0.000 1.031 76 V CA -0.635 61.590 62.300 -0.125 0.000 0.871 76 V CB 0.864 32.641 31.823 -0.076 0.000 0.988 76 V HN 1.607 nan 8.190 nan 0.000 0.432 77 V N 1.912 121.762 119.914 -0.108 0.000 2.655 77 V HA 0.440 4.560 4.120 -0.000 0.000 0.300 77 V C 0.816 176.866 176.094 -0.075 0.000 1.044 77 V CA 0.266 62.508 62.300 -0.095 0.000 1.095 77 V CB 0.509 32.291 31.823 -0.069 0.000 0.952 77 V HN 1.023 nan 8.190 nan 0.000 0.485 78 E N 3.460 123.611 120.200 -0.081 0.000 2.152 78 E HA 0.188 4.538 4.350 -0.000 0.000 0.195 78 E C 0.721 177.297 176.600 -0.040 0.000 0.934 78 E CA 0.563 56.920 56.400 -0.071 0.000 0.869 78 E CB 0.541 30.173 29.700 -0.113 0.000 0.842 78 E HN 0.937 nan 8.360 nan 0.000 0.472 79 R N -0.771 119.705 120.500 -0.041 0.000 3.132 79 R HA 0.666 5.006 4.340 -0.000 0.000 0.257 79 R C -1.446 174.860 176.300 0.009 0.000 1.203 79 R CA -0.820 55.283 56.100 0.005 0.000 1.008 79 R CB 0.888 31.166 30.300 -0.035 0.000 1.378 79 R HN -0.161 nan 8.270 nan 0.000 0.448 80 L N -0.074 121.175 121.223 0.043 0.000 2.540 80 L HA 0.565 4.905 4.340 -0.000 0.000 0.256 80 L C -1.161 175.742 176.870 0.055 0.000 1.001 80 L CA -0.600 54.256 54.840 0.025 0.000 0.843 80 L CB 2.307 44.378 42.059 0.019 0.000 1.436 80 L HN 0.882 nan 8.230 nan 0.000 0.410 81 E N 0.245 120.457 120.200 0.019 0.000 2.437 81 E HA 0.222 4.572 4.350 -0.000 0.000 0.280 81 E C -1.752 174.895 176.600 0.078 0.000 1.044 81 E CA -0.789 55.645 56.400 0.057 0.000 0.826 81 E CB 2.125 31.854 29.700 0.047 0.000 1.358 81 E HN 0.508 nan 8.360 nan 0.000 0.459 82 Y N 1.361 121.631 120.300 -0.050 0.000 2.404 82 Y HA 0.138 4.688 4.550 -0.000 0.000 0.344 82 Y C -0.272 175.579 175.900 -0.082 0.000 0.995 82 Y CA -0.653 57.411 58.100 -0.059 0.000 1.201 82 Y CB 0.868 39.312 38.460 -0.026 0.000 1.151 82 Y HN 0.448 nan 8.280 nan 0.000 0.517 83 D N 9.579 129.783 120.400 -0.327 0.000 2.365 83 D HA 0.121 4.761 4.640 -0.000 0.000 0.237 83 D C -1.658 174.132 176.300 -0.849 0.000 1.190 83 D CA -2.446 51.262 54.000 -0.486 0.000 0.867 83 D CB 1.575 42.173 40.800 -0.337 0.000 1.050 83 D HN 0.382 nan 8.370 nan 0.000 0.491 84 P HA -0.152 nan 4.420 nan 0.000 0.218 84 P C 0.356 177.503 177.300 -0.256 0.000 1.148 84 P CA 0.958 63.694 63.100 -0.607 0.000 0.822 84 P CB 0.228 31.769 31.700 -0.266 0.000 0.784 85 N N -0.237 118.370 118.700 -0.156 0.000 2.609 85 N HA -0.078 4.662 4.740 -0.000 0.000 0.190 85 N C 0.662 176.191 175.510 0.032 0.000 1.157 85 N CA 0.399 53.457 53.050 0.014 0.000 0.918 85 N CB -0.265 38.305 38.487 0.138 0.000 0.978 85 N HN 0.374 nan 8.380 nan 0.000 0.448 86 R N -1.893 118.587 120.500 -0.033 0.000 2.594 86 R HA 0.280 4.620 4.340 -0.000 0.000 0.265 86 R C -0.121 176.231 176.300 0.086 0.000 1.070 86 R CA -0.587 55.536 56.100 0.038 0.000 0.909 86 R CB 0.738 31.069 30.300 0.051 0.000 1.243 86 R HN -0.030 nan 8.270 nan 0.000 0.455 87 S N 0.686 116.414 115.700 0.047 0.000 2.447 87 S HA -0.010 4.460 4.470 -0.000 0.000 0.233 87 S C 1.189 175.723 174.600 -0.110 0.000 1.006 87 S CA 0.535 58.675 58.200 -0.100 0.000 0.957 87 S CB -0.150 62.856 63.200 -0.323 0.000 0.773 87 S HN 0.757 nan 8.310 nan 0.000 0.507 88 A N 1.718 124.533 122.820 -0.009 0.000 2.259 88 A HA 0.532 4.852 4.320 -0.000 0.000 0.278 88 A C 0.361 177.989 177.584 0.074 0.000 1.107 88 A CA -0.656 51.384 52.037 0.005 0.000 0.828 88 A CB 0.091 19.109 19.000 0.030 0.000 1.111 88 A HN 0.502 nan 8.150 nan 0.000 0.498 89 N N -1.615 117.108 118.700 0.038 0.000 2.604 89 N HA 0.731 5.471 4.740 -0.000 0.000 0.297 89 N C -1.161 174.338 175.510 -0.019 0.000 1.266 89 N CA -0.517 52.559 53.050 0.045 0.000 0.961 89 N CB 1.131 39.628 38.487 0.017 0.000 1.166 89 N HN 0.537 nan 8.380 nan 0.000 0.601 90 I N -0.044 120.490 120.570 -0.060 0.000 2.827 90 I HA 0.484 4.654 4.170 -0.000 0.000 0.298 90 I C -1.319 174.726 176.117 -0.119 0.000 1.235 90 I CA -0.617 60.591 61.300 -0.152 0.000 1.021 90 I CB 2.225 40.016 38.000 -0.348 0.000 1.259 90 I HN 0.507 nan 8.210 nan 0.000 0.427 91 A N 4.641 127.408 122.820 -0.088 0.000 2.401 91 A HA 0.797 5.117 4.320 -0.000 0.000 0.310 91 A C -1.577 176.035 177.584 0.047 0.000 1.075 91 A CA -0.495 51.525 52.037 -0.027 0.000 0.746 91 A CB 1.666 20.649 19.000 -0.029 0.000 1.277 91 A HN 0.502 nan 8.150 nan 0.000 0.425 92 L N 2.537 123.778 121.223 0.029 0.000 2.305 92 L HA 0.410 4.750 4.340 -0.000 0.000 0.281 92 L C 0.986 177.798 176.870 -0.098 0.000 1.085 92 L CA 0.429 55.258 54.840 -0.018 0.000 0.813 92 L CB 1.549 43.525 42.059 -0.137 0.000 1.157 92 L HN 0.592 nan 8.230 nan 0.000 0.436 93 V N 5.748 125.582 119.914 -0.133 0.000 2.521 93 V HA 0.217 4.337 4.120 -0.000 0.000 0.239 93 V C 0.351 176.279 176.094 -0.277 0.000 1.053 93 V CA 0.316 62.488 62.300 -0.214 0.000 1.073 93 V CB 0.076 31.749 31.823 -0.250 0.000 0.746 93 V HN 0.857 nan 8.190 nan 0.000 0.476 94 L N 0.755 121.854 121.223 -0.206 0.000 3.086 94 L HA -0.233 4.106 4.340 -0.000 0.000 0.560 94 L C -1.177 175.584 176.870 -0.181 0.000 1.001 94 L CA 0.741 55.506 54.840 -0.125 0.000 1.293 94 L CB -1.100 40.894 42.059 -0.108 0.000 1.368 94 L HN 0.405 nan 8.230 nan 0.000 0.663 95 Y N 4.669 124.946 120.300 -0.038 0.000 2.326 95 Y HA 0.383 4.933 4.550 -0.000 0.000 0.324 95 Y C 1.455 177.343 175.900 -0.021 0.000 1.291 95 Y CA -0.622 57.462 58.100 -0.026 0.000 1.348 95 Y CB 0.540 38.987 38.460 -0.022 0.000 1.294 95 Y HN 0.392 nan 8.280 nan 0.000 0.525 96 K N 1.259 121.743 120.400 0.141 0.000 2.668 96 K HA -0.068 4.252 4.320 -0.000 0.000 0.204 96 K C -0.141 176.504 176.600 0.075 0.000 1.016 96 K CA 0.602 56.935 56.287 0.076 0.000 1.131 96 K CB -0.434 32.097 32.500 0.051 0.000 0.891 96 K HN 0.736 nan 8.250 nan 0.000 0.499 97 D N -1.406 119.056 120.400 0.103 0.000 3.013 97 D HA 0.081 4.721 4.640 -0.000 0.000 0.256 97 D C 1.267 177.594 176.300 0.046 0.000 1.573 97 D CA 1.219 55.251 54.000 0.053 0.000 1.197 97 D CB 0.352 41.161 40.800 0.016 0.000 1.041 97 D HN 0.068 nan 8.370 nan 0.000 0.304 98 G N -0.342 108.492 108.800 0.056 0.000 3.962 98 G HA2 0.070 4.030 3.960 -0.000 0.000 0.147 98 G HA3 0.070 4.030 3.960 -0.000 0.000 0.147 98 G C -0.187 174.753 174.900 0.066 0.000 1.294 98 G CA -0.013 45.114 45.100 0.045 0.000 1.011 98 G HN 0.346 nan 8.290 nan 0.000 0.432 99 E N 0.872 121.096 120.200 0.041 0.000 2.485 99 E HA 0.186 4.536 4.350 -0.000 0.000 0.266 99 E C -0.484 176.206 176.600 0.149 0.000 1.090 99 E CA 0.451 56.882 56.400 0.051 0.000 0.987 99 E CB 0.299 29.990 29.700 -0.014 0.000 0.974 99 E HN 0.265 nan 8.360 nan 0.000 0.455 100 R N 3.255 123.811 120.500 0.094 0.000 2.518 100 R HA 0.371 4.711 4.340 -0.000 0.000 0.296 100 R C -0.451 175.843 176.300 -0.010 0.000 1.080 100 R CA -0.642 55.494 56.100 0.060 0.000 0.922 100 R CB 1.643 31.896 30.300 -0.078 0.000 1.184 100 R HN 0.432 nan 8.270 nan 0.000 0.445 101 R N 1.232 121.772 120.500 0.066 0.000 2.782 101 R HA 0.368 4.708 4.340 -0.000 0.000 0.258 101 R C -0.698 175.603 176.300 0.001 0.000 1.055 101 R CA -1.012 55.095 56.100 0.011 0.000 1.065 101 R CB 1.086 31.441 30.300 0.091 0.000 1.172 101 R HN 0.335 nan 8.270 nan 0.000 0.510 102 Y N 1.418 121.679 120.300 -0.065 0.000 2.452 102 Y HA 0.185 4.735 4.550 -0.000 0.000 0.348 102 Y C 0.187 175.999 175.900 -0.147 0.000 0.985 102 Y CA -0.920 57.108 58.100 -0.119 0.000 1.214 102 Y CB 0.229 38.603 38.460 -0.143 0.000 1.136 102 Y HN 0.330 nan 8.280 nan 0.000 0.523 103 I N 4.803 125.405 120.570 0.053 0.000 2.498 103 I HA 0.311 4.481 4.170 -0.000 0.000 0.301 103 I C -1.110 174.947 176.117 -0.101 0.000 0.984 103 I CA -1.202 60.065 61.300 -0.055 0.000 1.204 103 I CB 1.078 39.049 38.000 -0.049 0.000 1.362 103 I HN 0.355 nan 8.210 nan 0.000 0.471 104 L N 7.518 128.662 121.223 -0.131 0.000 2.369 104 L HA 0.446 4.786 4.340 -0.000 0.000 0.279 104 L C 0.230 177.120 176.870 0.033 0.000 1.108 104 L CA 0.133 54.927 54.840 -0.076 0.000 0.852 104 L CB -0.122 41.901 42.059 -0.061 0.000 1.169 104 L HN 0.760 nan 8.230 nan 0.000 0.452 105 A N 8.134 130.972 122.820 0.030 0.000 2.524 105 A HA 0.486 4.806 4.320 -0.000 0.000 0.250 105 A C -2.190 175.463 177.584 0.116 0.000 1.078 105 A CA -0.623 51.445 52.037 0.052 0.000 0.761 105 A CB -0.663 18.342 19.000 0.009 0.000 1.012 105 A HN 0.641 nan 8.150 nan 0.000 0.500 106 P HA 0.335 nan 4.420 nan 0.000 0.344 106 P C 0.534 177.819 177.300 -0.025 0.000 1.282 106 P CA -0.463 62.685 63.100 0.080 0.000 0.769 106 P CB 0.595 32.422 31.700 0.210 0.000 1.561 107 K N -1.168 119.196 120.400 -0.060 0.000 2.103 107 K HA 0.080 4.400 4.320 -0.000 0.000 0.204 107 K C 1.155 177.736 176.600 -0.032 0.000 1.052 107 K CA 1.230 57.481 56.287 -0.060 0.000 0.945 107 K CB -1.187 31.266 32.500 -0.079 0.000 0.722 107 K HN 0.384 nan 8.250 nan 0.000 0.443 108 G N 1.982 110.774 108.800 -0.015 0.000 2.977 108 G HA2 0.287 4.247 3.960 -0.000 0.000 0.306 108 G HA3 0.287 4.247 3.960 -0.000 0.000 0.306 108 G C 0.355 175.252 174.900 -0.005 0.000 0.885 108 G CA -0.567 44.527 45.100 -0.010 0.000 1.649 108 G HN 0.139 nan 8.290 nan 0.000 0.514 109 L N 0.830 122.047 121.223 -0.010 0.000 2.456 109 L HA 0.036 4.376 4.340 -0.000 0.000 0.224 109 L C 1.992 178.856 176.870 -0.010 0.000 1.148 109 L CA 0.331 55.166 54.840 -0.008 0.000 0.825 109 L CB -0.201 41.852 42.059 -0.011 0.000 0.937 109 L HN 0.412 nan 8.230 nan 0.000 0.450 110 K N 1.554 121.947 120.400 -0.011 0.000 2.611 110 K HA 0.007 4.327 4.320 -0.000 0.000 0.280 110 K C -0.074 176.517 176.600 -0.015 0.000 0.964 110 K CA 0.299 56.578 56.287 -0.012 0.000 1.029 110 K CB 0.396 32.889 32.500 -0.013 0.000 0.862 110 K HN 0.105 nan 8.250 nan 0.000 0.501 111 A N 2.846 125.658 122.820 -0.014 0.000 2.258 111 A HA 0.565 4.885 4.320 -0.000 0.000 0.316 111 A C 0.614 178.186 177.584 -0.020 0.000 1.279 111 A CA 0.220 52.246 52.037 -0.018 0.000 0.876 111 A CB 0.762 19.756 19.000 -0.009 0.000 1.170 111 A HN 0.977 nan 8.150 nan 0.000 0.520 112 G N 2.107 110.890 108.800 -0.028 0.000 2.198 112 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.156 112 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.156 112 G C -0.486 174.396 174.900 -0.030 0.000 1.012 112 G CA -0.207 44.876 45.100 -0.028 0.000 0.692 112 G HN 0.666 nan 8.290 nan 0.000 0.492 113 D N 1.132 121.512 120.400 -0.033 0.000 2.390 113 D HA 0.328 4.968 4.640 -0.000 0.000 0.249 113 D C 0.411 176.684 176.300 -0.045 0.000 1.144 113 D CA 0.475 54.455 54.000 -0.032 0.000 0.880 113 D CB 1.091 41.874 40.800 -0.028 0.000 1.182 113 D HN 0.335 nan 8.370 nan 0.000 0.451 114 Q N 2.496 122.275 119.800 -0.035 0.000 2.390 114 Q HA 0.373 4.713 4.340 -0.000 0.000 0.249 114 Q C -0.083 175.897 176.000 -0.034 0.000 0.996 114 Q CA -0.460 55.319 55.803 -0.040 0.000 0.899 114 Q CB 0.713 29.436 28.738 -0.025 0.000 1.216 114 Q HN 0.587 nan 8.270 nan 0.000 0.465 115 I N -0.614 119.924 120.570 -0.052 0.000 3.449 115 I HA 0.635 4.805 4.170 -0.000 0.000 0.294 115 I C -0.708 175.400 176.117 -0.015 0.000 1.163 115 I CA -0.834 60.446 61.300 -0.033 0.000 1.010 115 I CB 2.133 40.106 38.000 -0.046 0.000 1.307 115 I HN 0.536 nan 8.210 nan 0.000 0.518 116 Q N 0.013 119.820 119.800 0.013 0.000 2.841 116 Q HA 0.442 4.782 4.340 -0.000 0.000 0.309 116 Q C -1.973 174.063 176.000 0.060 0.000 0.868 116 Q CA -0.851 54.985 55.803 0.056 0.000 0.760 116 Q CB 2.481 31.249 28.738 0.051 0.000 1.454 116 Q HN 0.893 nan 8.270 nan 0.000 0.449 117 S N -0.522 115.224 115.700 0.077 0.000 2.677 117 S HA 0.914 5.384 4.470 -0.000 0.000 0.283 117 S C -0.699 173.926 174.600 0.043 0.000 1.159 117 S CA -0.517 57.716 58.200 0.055 0.000 1.001 117 S CB 1.828 65.066 63.200 0.063 0.000 1.032 117 S HN 0.863 nan 8.310 nan 0.000 0.487 118 G N 0.717 109.535 108.800 0.030 0.000 2.691 118 G HA2 0.444 4.404 3.960 -0.000 0.000 0.298 118 G HA3 0.444 4.404 3.960 -0.000 0.000 0.298 118 G C 0.114 175.025 174.900 0.017 0.000 1.471 118 G CA -0.555 44.558 45.100 0.022 0.000 0.912 118 G HN 0.621 nan 8.290 nan 0.000 0.553 119 V N 1.131 121.053 119.914 0.013 0.000 2.313 119 V HA -0.239 3.881 4.120 -0.000 0.000 0.253 119 V C 2.701 178.802 176.094 0.012 0.000 1.070 119 V CA 2.895 65.201 62.300 0.011 0.000 1.057 119 V CB -0.530 31.297 31.823 0.007 0.000 0.653 119 V HN 0.903 nan 8.190 nan 0.000 0.450 120 D N 0.861 121.268 120.400 0.012 0.000 2.113 120 D HA 0.120 4.760 4.640 -0.000 0.000 0.206 120 D C 1.192 177.502 176.300 0.015 0.000 0.979 120 D CA 1.044 55.052 54.000 0.013 0.000 0.862 120 D CB -0.595 40.212 40.800 0.011 0.000 1.013 120 D HN 0.728 nan 8.370 nan 0.000 0.455 121 A N 0.678 123.509 122.820 0.018 0.000 6.624 121 A HA 0.110 4.430 4.320 -0.000 0.000 0.256 121 A C 0.776 178.371 177.584 0.018 0.000 2.105 121 A CA 1.212 53.262 52.037 0.021 0.000 0.727 121 A CB -1.526 17.488 19.000 0.023 0.000 1.026 121 A HN 1.112 nan 8.150 nan 0.000 0.385 122 A N -1.782 121.049 122.820 0.018 0.000 3.453 122 A HA 0.781 5.101 4.320 -0.000 0.000 0.159 122 A C 0.999 178.593 177.584 0.017 0.000 1.974 122 A CA 0.882 52.928 52.037 0.015 0.000 1.121 122 A CB 0.087 19.095 19.000 0.013 0.000 1.879 122 A HN 2.115 nan 8.150 nan 0.000 0.752 123 I N -1.563 119.017 120.570 0.017 0.000 4.661 123 I HA 0.135 4.305 4.170 -0.000 0.000 0.372 123 I C 0.186 176.316 176.117 0.020 0.000 1.209 123 I CA 0.025 61.337 61.300 0.020 0.000 1.313 123 I CB 0.092 38.103 38.000 0.017 0.000 1.949 123 I HN 0.614 nan 8.210 nan 0.000 0.651 124 K N 2.466 122.876 120.400 0.017 0.000 2.219 124 K HA 0.427 4.747 4.320 -0.000 0.000 0.258 124 K C -2.419 174.197 176.600 0.027 0.000 1.008 124 K CA -1.322 54.975 56.287 0.017 0.000 0.928 124 K CB -0.242 32.264 32.500 0.010 0.000 0.983 124 K HN -0.078 nan 8.250 nan 0.000 0.484 125 P HA -0.019 nan 4.420 nan 0.000 0.266 125 P C 0.471 177.804 177.300 0.056 0.000 1.195 125 P CA 0.820 63.951 63.100 0.052 0.000 0.768 125 P CB 0.555 32.276 31.700 0.036 0.000 0.838 126 G N 1.282 110.136 108.800 0.090 0.000 2.159 126 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.227 126 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.227 126 G C -0.124 174.787 174.900 0.019 0.000 0.986 126 G CA -0.429 44.705 45.100 0.056 0.000 0.651 126 G HN 0.581 nan 8.290 nan 0.000 0.523 127 N N 1.277 119.995 118.700 0.030 0.000 2.424 127 N HA 0.577 5.317 4.740 -0.000 0.000 0.271 127 N C 0.028 175.551 175.510 0.022 0.000 0.985 127 N CA 0.010 53.073 53.050 0.022 0.000 0.921 127 N CB 1.492 39.993 38.487 0.025 0.000 1.149 127 N HN 0.193 nan 8.380 nan 0.000 0.492 128 T N 2.461 117.024 114.554 0.015 0.000 2.913 128 T HA 0.772 5.122 4.350 -0.000 0.000 0.287 128 T C 0.250 174.964 174.700 0.024 0.000 1.008 128 T CA -0.551 61.558 62.100 0.014 0.000 1.067 128 T CB 0.425 69.300 68.868 0.011 0.000 0.996 128 T HN 0.495 nan 8.240 nan 0.000 0.513 129 L N -0.968 120.270 121.223 0.025 0.000 2.940 129 L HA 0.546 4.886 4.340 -0.000 0.000 0.247 129 L C -3.244 173.640 176.870 0.023 0.000 0.970 129 L CA -2.219 52.635 54.840 0.024 0.000 1.003 129 L CB 1.438 43.511 42.059 0.024 0.000 1.552 129 L HN 0.306 nan 8.230 nan 0.000 0.432 130 P HA 0.144 nan 4.420 nan 0.000 0.265 130 P C 0.439 177.751 177.300 0.019 0.000 1.193 130 P CA -0.041 63.069 63.100 0.016 0.000 0.765 130 P CB 0.913 32.619 31.700 0.009 0.000 0.823 131 M N 1.703 121.317 119.600 0.023 0.000 2.629 131 M HA -0.151 4.329 4.480 -0.000 0.000 0.257 131 M C 2.054 178.369 176.300 0.024 0.000 1.071 131 M CA 1.173 56.490 55.300 0.028 0.000 1.077 131 M CB -0.542 32.079 32.600 0.034 0.000 1.423 131 M HN 0.288 nan 8.290 nan 0.000 0.508 132 R N 1.309 121.819 120.500 0.016 0.000 2.127 132 R HA -0.125 4.215 4.340 -0.000 0.000 0.238 132 R C 0.882 177.190 176.300 0.014 0.000 1.134 132 R CA 1.512 57.618 56.100 0.011 0.000 0.975 132 R CB -0.132 30.170 30.300 0.003 0.000 0.865 132 R HN 0.374 nan 8.270 nan 0.000 0.447 133 N N 0.089 118.799 118.700 0.016 0.000 2.187 133 N HA 0.127 4.867 4.740 -0.000 0.000 0.212 133 N C -0.402 175.120 175.510 0.020 0.000 1.152 133 N CA 0.116 53.176 53.050 0.016 0.000 0.872 133 N CB 0.704 39.199 38.487 0.015 0.000 1.025 133 N HN 0.322 nan 8.380 nan 0.000 0.514 134 I N -0.814 119.771 120.570 0.025 0.000 2.404 134 I HA 0.575 4.745 4.170 -0.000 0.000 0.293 134 I C -2.446 173.688 176.117 0.029 0.000 0.992 134 I CA -2.111 59.206 61.300 0.028 0.000 1.149 134 I CB 1.699 39.720 38.000 0.035 0.000 1.315 134 I HN -0.326 nan 8.210 nan 0.000 0.446 135 P HA 0.020 nan 4.420 nan 0.000 0.270 135 P C -0.057 177.261 177.300 0.030 0.000 1.227 135 P CA -0.102 63.013 63.100 0.026 0.000 0.788 135 P CB 0.844 32.558 31.700 0.023 0.000 0.926 136 V N -3.084 116.848 119.914 0.029 0.000 2.834 136 V HA 0.631 4.751 4.120 -0.000 0.000 0.301 136 V C 1.252 177.366 176.094 0.033 0.000 1.066 136 V CA 0.451 62.771 62.300 0.033 0.000 1.052 136 V CB 0.005 31.847 31.823 0.032 0.000 1.021 136 V HN 1.001 nan 8.190 nan 0.000 0.480 137 G N 2.493 111.316 108.800 0.039 0.000 2.234 137 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.235 137 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.235 137 G C 0.443 175.371 174.900 0.047 0.000 0.997 137 G CA 0.146 45.270 45.100 0.040 0.000 0.623 137 G HN 1.231 nan 8.290 nan 0.000 0.514 138 S N 1.660 117.388 115.700 0.047 0.000 2.549 138 S HA 0.481 4.951 4.470 -0.000 0.000 0.283 138 S C 0.752 175.395 174.600 0.072 0.000 1.320 138 S CA 0.609 58.840 58.200 0.051 0.000 1.058 138 S CB 1.241 64.469 63.200 0.047 0.000 0.882 138 S HN 1.223 nan 8.310 nan 0.000 0.498 139 T N 0.899 115.498 114.554 0.076 0.000 2.729 139 T HA 0.447 4.797 4.350 -0.000 0.000 0.296 139 T C 0.850 175.620 174.700 0.116 0.000 0.928 139 T CA -0.866 61.305 62.100 0.118 0.000 1.045 139 T CB 0.098 69.019 68.868 0.089 0.000 0.902 139 T HN 0.373 nan 8.240 nan 0.000 0.500 140 V N 2.419 122.418 119.914 0.143 0.000 5.142 140 V HA 0.523 4.643 4.120 -0.000 0.000 0.146 140 V C 1.109 177.340 176.094 0.229 0.000 1.388 140 V CA 0.821 63.215 62.300 0.156 0.000 1.215 140 V CB -0.700 31.201 31.823 0.129 0.000 1.360 140 V HN 1.207 nan 8.190 nan 0.000 0.377 141 H N -1.193 117.932 119.070 0.090 0.000 5.343 141 H HA 0.084 4.640 4.556 -0.000 0.000 0.090 141 H C -0.232 175.147 175.328 0.085 0.000 1.320 141 H CA 0.071 56.173 56.048 0.090 0.000 0.332 141 H CB -0.446 29.359 29.762 0.072 0.000 1.669 141 H HN 0.575 nan 8.280 nan 0.000 0.106 142 N N 2.319 121.159 118.700 0.233 0.000 3.298 142 N HA 0.177 4.917 4.740 -0.000 0.000 0.292 142 N C -1.184 174.382 175.510 0.093 0.000 1.271 142 N CA 0.075 53.198 53.050 0.122 0.000 1.184 142 N CB 0.046 38.505 38.487 -0.047 0.000 1.452 142 N HN 0.270 nan 8.380 nan 0.000 0.534 143 V N 1.209 121.178 119.914 0.092 0.000 2.740 143 V HA 0.069 4.189 4.120 -0.000 0.000 0.303 143 V C 0.956 177.063 176.094 0.021 0.000 1.054 143 V CA -0.197 62.134 62.300 0.051 0.000 1.106 143 V CB 0.750 32.597 31.823 0.040 0.000 0.957 143 V HN 0.503 nan 8.190 nan 0.000 0.486 144 E N 2.378 122.584 120.200 0.010 0.000 2.250 144 E HA 0.455 4.805 4.350 -0.000 0.000 0.265 144 E C 0.358 176.937 176.600 -0.035 0.000 1.033 144 E CA -0.515 55.878 56.400 -0.011 0.000 0.888 144 E CB 1.452 31.152 29.700 0.000 0.000 1.151 144 E HN 0.635 nan 8.360 nan 0.000 0.412 145 M N 0.596 120.162 119.600 -0.057 0.000 2.879 145 M HA 0.187 4.667 4.480 -0.000 0.000 0.241 145 M C -0.036 176.207 176.300 -0.094 0.000 1.523 145 M CA 0.198 55.444 55.300 -0.091 0.000 1.195 145 M CB 0.630 33.163 32.600 -0.111 0.000 1.277 145 M HN 0.110 nan 8.290 nan 0.000 0.557 146 K N 1.768 122.126 120.400 -0.070 0.000 2.211 146 K HA 0.274 4.594 4.320 -0.000 0.000 0.275 146 K C -2.033 174.550 176.600 -0.029 0.000 1.024 146 K CA -1.738 54.519 56.287 -0.050 0.000 0.887 146 K CB 1.125 33.601 32.500 -0.040 0.000 1.084 146 K HN -0.093 nan 8.250 nan 0.000 0.463 147 P HA -0.200 nan 4.420 nan 0.000 0.220 147 P C 0.757 178.054 177.300 -0.005 0.000 1.142 147 P CA 1.284 64.377 63.100 -0.011 0.000 0.801 147 P CB 0.363 32.056 31.700 -0.012 0.000 0.764 148 G N -1.249 107.549 108.800 -0.005 0.000 2.815 148 G HA2 -0.000 3.960 3.960 -0.000 0.000 0.215 148 G HA3 -0.000 3.960 3.960 -0.000 0.000 0.215 148 G C 1.379 176.281 174.900 0.004 0.000 1.054 148 G CA -0.067 45.035 45.100 0.003 0.000 0.832 148 G HN 0.158 nan 8.290 nan 0.000 0.557 149 K N 0.058 120.454 120.400 -0.008 0.000 2.293 149 K HA -0.043 4.277 4.320 -0.000 0.000 0.204 149 K C 1.837 178.431 176.600 -0.011 0.000 1.045 149 K CA 1.599 57.876 56.287 -0.016 0.000 0.933 149 K CB -0.172 32.307 32.500 -0.035 0.000 0.736 149 K HN 0.431 nan 8.250 nan 0.000 0.463 150 G N -1.809 106.995 108.800 0.007 0.000 2.617 150 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.197 150 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.197 150 G C 0.375 175.305 174.900 0.050 0.000 1.017 150 G CA -0.234 44.892 45.100 0.044 0.000 0.713 150 G HN 0.809 nan 8.290 nan 0.000 0.481 151 G N -0.084 108.703 108.800 -0.022 0.000 3.081 151 G HA2 0.403 4.363 3.960 -0.000 0.000 0.603 151 G HA3 0.403 4.363 3.960 -0.000 0.000 0.603 151 G C -0.455 174.378 174.900 -0.111 0.000 1.106 151 G CA 0.501 45.592 45.100 -0.014 0.000 1.001 151 G HN 1.590 nan 8.290 nan 0.000 0.445 152 Q N 0.277 119.990 119.800 -0.144 0.000 2.616 152 Q HA 0.812 5.152 4.340 -0.000 0.000 0.250 152 Q C -0.446 175.496 176.000 -0.097 0.000 0.991 152 Q CA -0.848 54.826 55.803 -0.214 0.000 0.707 152 Q CB 2.357 30.932 28.738 -0.271 0.000 1.247 152 Q HN 0.908 nan 8.270 nan 0.000 0.491 153 L N 0.672 121.874 121.223 -0.034 0.000 2.781 153 L HA 0.646 4.986 4.340 -0.000 0.000 0.256 153 L C -1.156 175.743 176.870 0.049 0.000 0.930 153 L CA 0.484 55.323 54.840 -0.002 0.000 0.967 153 L CB 2.080 44.133 42.059 -0.010 0.000 1.551 153 L HN 0.721 nan 8.230 nan 0.000 0.445 154 A N 3.661 126.505 122.820 0.040 0.000 2.136 154 A HA -0.195 4.125 4.320 -0.000 0.000 0.274 154 A C 0.773 178.434 177.584 0.129 0.000 1.388 154 A CA 1.718 53.793 52.037 0.065 0.000 0.741 154 A CB -1.111 17.925 19.000 0.060 0.000 1.173 154 A HN 0.787 nan 8.150 nan 0.000 0.329 155 R N 0.290 120.862 120.500 0.120 0.000 2.513 155 R HA 0.220 4.560 4.340 -0.000 0.000 0.245 155 R C 1.009 177.382 176.300 0.121 0.000 0.908 155 R CA 0.426 56.629 56.100 0.170 0.000 1.023 155 R CB 0.224 30.655 30.300 0.219 0.000 1.338 155 R HN 0.636 nan 8.270 nan 0.000 0.575 156 S N 1.423 117.171 115.700 0.080 0.000 2.573 156 S HA 0.298 4.768 4.470 -0.000 0.000 0.277 156 S C 0.399 175.014 174.600 0.025 0.000 1.346 156 S CA -0.387 57.840 58.200 0.045 0.000 1.034 156 S CB 0.562 63.790 63.200 0.046 0.000 0.879 156 S HN 0.366 nan 8.310 nan 0.000 0.528 157 A N 2.704 125.496 122.820 -0.046 0.000 2.548 157 A HA 0.461 4.781 4.320 -0.000 0.000 0.247 157 A C 1.574 179.167 177.584 0.015 0.000 1.067 157 A CA 0.415 52.416 52.037 -0.060 0.000 0.757 157 A CB -1.275 17.594 19.000 -0.220 0.000 0.996 157 A HN 2.132 nan 8.150 nan 0.000 0.504 158 G N 2.114 110.927 108.800 0.022 0.000 2.184 158 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.264 158 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.264 158 G C 0.623 175.607 174.900 0.140 0.000 0.975 158 G CA 1.327 46.459 45.100 0.052 0.000 0.642 158 G HN 2.019 nan 8.290 nan 0.000 0.536 159 T N -1.274 113.357 114.554 0.128 0.000 2.766 159 T HA 0.641 4.991 4.350 -0.000 0.000 0.295 159 T C -0.146 174.708 174.700 0.258 0.000 1.024 159 T CA 0.514 62.712 62.100 0.164 0.000 1.018 159 T CB 1.730 70.638 68.868 0.066 0.000 1.002 159 T HN 1.835 nan 8.240 nan 0.000 0.532 160 Y N -3.155 117.142 120.300 -0.004 0.000 2.717 160 Y HA 0.591 5.141 4.550 -0.000 0.000 0.345 160 Y C -2.031 173.878 175.900 0.016 0.000 1.187 160 Y CA -1.679 56.418 58.100 -0.005 0.000 1.128 160 Y CB 0.338 38.780 38.460 -0.030 0.000 1.360 160 Y HN 0.591 nan 8.280 nan 0.000 0.467 161 V N 2.235 122.189 119.914 0.068 0.000 3.001 161 V HA 0.526 4.646 4.120 -0.000 0.000 0.314 161 V C -0.889 175.261 176.094 0.095 0.000 1.099 161 V CA -0.837 61.456 62.300 -0.013 0.000 0.989 161 V CB 2.079 33.904 31.823 0.003 0.000 1.040 161 V HN 0.842 nan 8.190 nan 0.000 0.434 162 Q N 1.834 121.667 119.800 0.055 0.000 2.337 162 Q HA 0.622 4.962 4.340 -0.000 0.000 0.266 162 Q C -1.257 174.773 176.000 0.051 0.000 1.023 162 Q CA -0.592 55.260 55.803 0.082 0.000 0.829 162 Q CB 2.480 31.271 28.738 0.087 0.000 1.306 162 Q HN 0.630 nan 8.270 nan 0.000 0.449 163 I N 3.403 124.006 120.570 0.055 0.000 2.291 163 I HA 0.087 4.257 4.170 -0.000 0.000 0.290 163 I C 0.728 176.870 176.117 0.041 0.000 1.050 163 I CA -0.174 61.153 61.300 0.045 0.000 1.245 163 I CB 0.990 39.018 38.000 0.047 0.000 1.405 163 I HN 0.504 nan 8.210 nan 0.000 0.478 164 V N 5.109 125.045 119.914 0.036 0.000 3.174 164 V HA 0.310 4.430 4.120 -0.000 0.000 0.254 164 V C 0.872 176.985 176.094 0.033 0.000 1.120 164 V CA 0.596 62.915 62.300 0.033 0.000 1.114 164 V CB -0.344 31.495 31.823 0.028 0.000 0.756 164 V HN 0.831 nan 8.190 nan 0.000 0.467 165 A N 0.822 123.664 122.820 0.037 0.000 2.608 165 A HA 0.765 5.085 4.320 -0.000 0.000 0.292 165 A C -0.099 177.515 177.584 0.050 0.000 1.066 165 A CA -0.457 51.603 52.037 0.039 0.000 0.676 165 A CB 1.077 20.099 19.000 0.037 0.000 1.277 165 A HN 0.324 nan 8.150 nan 0.000 0.413 166 R N 0.848 121.378 120.500 0.051 0.000 2.637 166 R HA 0.241 4.581 4.340 -0.000 0.000 0.446 166 R C -1.079 175.260 176.300 0.066 0.000 1.024 166 R CA -0.427 55.710 56.100 0.062 0.000 1.080 166 R CB 0.381 30.710 30.300 0.049 0.000 1.421 166 R HN 0.522 nan 8.270 nan 0.000 0.593 167 D N 1.750 122.190 120.400 0.067 0.000 2.382 167 D HA 0.288 4.928 4.640 -0.000 0.000 0.259 167 D C 0.577 176.929 176.300 0.087 0.000 1.224 167 D CA 2.235 56.273 54.000 0.063 0.000 0.894 167 D CB 1.148 41.980 40.800 0.052 0.000 1.127 167 D HN 0.600 nan 8.370 nan 0.000 0.487 168 G N 2.479 111.318 108.800 0.065 0.000 2.526 168 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.250 168 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.250 168 G C 0.489 175.404 174.900 0.024 0.000 1.289 168 G CA -0.008 45.129 45.100 0.063 0.000 0.947 168 G HN 0.653 nan 8.290 nan 0.000 0.517 169 A N -0.754 122.037 122.820 -0.048 0.000 2.252 169 A HA 0.551 4.871 4.320 -0.000 0.000 0.207 169 A C 0.646 178.096 177.584 -0.223 0.000 1.194 169 A CA 0.952 52.899 52.037 -0.150 0.000 0.809 169 A CB -0.345 18.518 19.000 -0.228 0.000 0.814 169 A HN 0.718 nan 8.150 nan 0.000 0.482 170 Y N -2.449 117.871 120.300 0.033 0.000 2.534 170 Y HA 0.550 5.100 4.550 -0.000 0.000 0.329 170 Y C 0.039 175.957 175.900 0.029 0.000 1.154 170 Y CA -0.986 57.136 58.100 0.037 0.000 1.192 170 Y CB 1.918 40.415 38.460 0.062 0.000 1.275 170 Y HN -0.132 nan 8.280 nan 0.000 0.491 171 V N 1.126 121.188 119.914 0.247 0.000 2.588 171 V HA 0.326 4.446 4.120 -0.000 0.000 0.304 171 V C -0.531 175.625 176.094 0.103 0.000 1.042 171 V CA -0.817 61.562 62.300 0.131 0.000 0.877 171 V CB 2.133 34.010 31.823 0.090 0.000 0.996 171 V HN 0.810 nan 8.190 nan 0.000 0.425 172 T N 5.883 120.479 114.554 0.070 0.000 2.749 172 T HA 0.702 5.052 4.350 -0.000 0.000 0.287 172 T C -0.661 174.058 174.700 0.032 0.000 0.970 172 T CA -0.538 61.587 62.100 0.042 0.000 0.980 172 T CB 0.619 69.507 68.868 0.033 0.000 0.924 172 T HN 0.595 nan 8.240 nan 0.000 0.456 173 L N 1.655 122.890 121.223 0.021 0.000 2.319 173 L HA 0.773 5.113 4.340 -0.000 0.000 0.267 173 L C -0.314 176.556 176.870 0.000 0.000 1.011 173 L CA -1.465 53.384 54.840 0.015 0.000 0.818 173 L CB 1.700 43.770 42.059 0.017 0.000 1.316 173 L HN 0.711 nan 8.230 nan 0.000 0.432 174 R N 1.506 122.002 120.500 -0.007 0.000 2.198 174 R HA 0.629 4.969 4.340 -0.000 0.000 0.339 174 R C -0.753 175.507 176.300 -0.067 0.000 1.020 174 R CA -0.334 55.750 56.100 -0.027 0.000 0.864 174 R CB 0.563 30.852 30.300 -0.018 0.000 1.105 174 R HN 0.757 nan 8.270 nan 0.000 0.463 175 L N 3.302 124.483 121.223 -0.070 0.000 2.479 175 L HA 0.295 4.635 4.340 -0.000 0.000 0.248 175 L C 1.668 178.441 176.870 -0.161 0.000 1.205 175 L CA -0.862 53.919 54.840 -0.097 0.000 0.817 175 L CB 0.416 42.438 42.059 -0.061 0.000 1.162 175 L HN 0.603 nan 8.230 nan 0.000 0.486 176 R N 0.492 120.880 120.500 -0.187 0.000 2.075 176 R HA -0.108 4.232 4.340 -0.000 0.000 0.232 176 R C 2.245 178.477 176.300 -0.113 0.000 1.126 176 R CA 1.595 57.566 56.100 -0.215 0.000 0.963 176 R CB -0.885 29.313 30.300 -0.171 0.000 0.858 176 R HN 0.832 nan 8.270 nan 0.000 0.435 177 S N -0.557 115.100 115.700 -0.071 0.000 2.571 177 S HA -0.060 4.410 4.470 -0.000 0.000 0.245 177 S C 1.450 176.028 174.600 -0.037 0.000 0.976 177 S CA 1.241 59.417 58.200 -0.040 0.000 0.954 177 S CB -0.287 62.897 63.200 -0.026 0.000 0.756 177 S HN 0.548 nan 8.310 nan 0.000 0.535 178 G N 0.645 109.413 108.800 -0.054 0.000 2.234 178 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.260 178 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.260 178 G C -0.088 174.795 174.900 -0.028 0.000 0.987 178 G CA 0.383 45.459 45.100 -0.039 0.000 0.625 178 G HN 0.814 nan 8.290 nan 0.000 0.532 179 E N 0.436 120.619 120.200 -0.027 0.000 2.415 179 E HA 0.442 4.792 4.350 -0.000 0.000 0.262 179 E C 0.480 177.070 176.600 -0.017 0.000 1.038 179 E CA -0.146 56.244 56.400 -0.017 0.000 0.921 179 E CB 0.125 29.817 29.700 -0.013 0.000 0.950 179 E HN 0.357 nan 8.360 nan 0.000 0.438 180 M N 4.360 123.955 119.600 -0.009 0.000 2.044 180 M HA 0.299 4.779 4.480 -0.000 0.000 0.333 180 M C -0.391 175.910 176.300 0.002 0.000 1.004 180 M CA -0.537 54.761 55.300 -0.005 0.000 0.954 180 M CB 1.532 34.132 32.600 -0.001 0.000 1.468 180 M HN 0.344 nan 8.290 nan 0.000 0.414 181 R N 2.303 122.805 120.500 0.003 0.000 2.664 181 R HA 0.497 4.837 4.340 -0.000 0.000 0.286 181 R C -1.007 175.298 176.300 0.009 0.000 0.967 181 R CA -0.503 55.605 56.100 0.013 0.000 0.933 181 R CB 1.584 31.888 30.300 0.005 0.000 1.146 181 R HN 0.466 nan 8.270 nan 0.000 0.468 182 K N 1.807 122.217 120.400 0.015 0.000 2.174 182 K HA 0.447 4.767 4.320 -0.000 0.000 0.275 182 K C -1.051 175.513 176.600 -0.061 0.000 1.015 182 K CA -0.584 55.693 56.287 -0.016 0.000 0.933 182 K CB 1.882 34.329 32.500 -0.089 0.000 1.025 182 K HN 0.269 nan 8.250 nan 0.000 0.463 183 V N 1.528 121.441 119.914 -0.002 0.000 3.167 183 V HA 0.084 4.204 4.120 -0.000 0.000 0.310 183 V C 0.502 176.708 176.094 0.187 0.000 1.207 183 V CA -0.550 61.737 62.300 -0.021 0.000 1.059 183 V CB 2.062 33.867 31.823 -0.031 0.000 1.079 183 V HN 0.807 nan 8.190 nan 0.000 0.446 184 E N 1.777 122.038 120.200 0.101 0.000 2.331 184 E HA -0.114 4.236 4.350 -0.000 0.000 0.199 184 E C 1.327 177.962 176.600 0.060 0.000 1.008 184 E CA 1.083 57.556 56.400 0.122 0.000 0.843 184 E CB -0.322 29.390 29.700 0.018 0.000 0.761 184 E HN 1.139 nan 8.360 nan 0.000 0.507 185 A N 1.253 124.119 122.820 0.077 0.000 2.816 185 A HA -0.249 4.071 4.320 -0.000 0.000 0.270 185 A C 0.871 178.458 177.584 0.005 0.000 1.413 185 A CA 1.543 53.608 52.037 0.046 0.000 0.866 185 A CB -1.590 17.441 19.000 0.052 0.000 1.032 185 A HN 0.276 nan 8.150 nan 0.000 0.642 186 D N -2.056 118.344 120.400 -0.000 0.000 2.583 186 D HA 0.271 4.911 4.640 -0.000 0.000 0.282 186 D C -0.130 176.168 176.300 -0.003 0.000 1.485 186 D CA 0.767 54.760 54.000 -0.011 0.000 0.834 186 D CB 0.213 40.995 40.800 -0.031 0.000 1.258 186 D HN 0.741 nan 8.370 nan 0.000 0.470 187 C N 0.562 119.864 119.300 0.004 0.000 2.493 187 C HA 0.820 5.280 4.460 -0.000 0.000 0.326 187 C C 0.581 175.579 174.990 0.014 0.000 1.200 187 C CA -1.340 57.681 59.018 0.005 0.000 1.739 187 C CB 1.011 28.750 27.740 -0.001 0.000 2.300 187 C HN -0.013 nan 8.230 nan 0.000 0.500 188 R N 0.674 121.184 120.500 0.017 0.000 2.726 188 R HA 0.562 4.902 4.340 -0.000 0.000 0.272 188 R C 0.813 177.130 176.300 0.028 0.000 1.097 188 R CA 0.619 56.733 56.100 0.023 0.000 1.198 188 R CB 0.215 30.529 30.300 0.023 0.000 1.114 188 R HN 0.969 nan 8.270 nan 0.000 0.550 189 A N -0.824 122.015 122.820 0.032 0.000 1.895 189 A HA 0.238 4.558 4.320 -0.000 0.000 0.198 189 A C -0.640 176.971 177.584 0.046 0.000 1.709 189 A CA 0.466 52.531 52.037 0.047 0.000 1.194 189 A CB -0.292 18.743 19.000 0.058 0.000 1.260 189 A HN 0.691 nan 8.150 nan 0.000 0.441 190 T N 1.018 115.589 114.554 0.029 0.000 0.543 190 T HA -0.074 4.276 4.350 -0.000 0.000 0.774 190 T C -0.411 174.377 174.700 0.146 0.000 0.992 190 T CA 0.292 62.405 62.100 0.022 0.000 4.075 190 T CB -0.931 67.829 68.868 -0.179 0.000 2.302 190 T HN 0.512 nan 8.240 nan 0.000 0.398 191 L N 2.165 123.477 121.223 0.149 0.000 2.439 191 L HA 0.751 5.091 4.340 -0.000 0.000 0.259 191 L C 1.478 178.459 176.870 0.185 0.000 1.129 191 L CA 1.251 56.178 54.840 0.145 0.000 0.803 191 L CB 0.273 42.382 42.059 0.084 0.000 1.161 191 L HN 1.715 nan 8.230 nan 0.000 0.462 192 G N 1.865 110.717 108.800 0.086 0.000 2.764 192 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.686 192 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.686 192 G C -0.393 174.419 174.900 -0.147 0.000 1.258 192 G CA -0.755 44.340 45.100 -0.008 0.000 0.846 192 G HN 0.640 nan 8.290 nan 0.000 0.596 193 E N -0.459 119.637 120.200 -0.173 0.000 2.437 193 E HA 0.308 4.658 4.350 -0.000 0.000 0.263 193 E C 1.072 177.444 176.600 -0.380 0.000 1.030 193 E CA 0.033 56.306 56.400 -0.212 0.000 0.934 193 E CB 1.062 30.631 29.700 -0.219 0.000 0.943 193 E HN 1.310 nan 8.360 nan 0.000 0.444 194 V N 3.184 122.863 119.914 -0.392 0.000 2.655 194 V HA 0.259 4.379 4.120 -0.000 0.000 0.300 194 V C 0.958 176.971 176.094 -0.134 0.000 1.044 194 V CA 0.479 62.569 62.300 -0.350 0.000 1.095 194 V CB 0.342 32.111 31.823 -0.091 0.000 0.952 194 V HN 0.714 nan 8.190 nan 0.000 0.485 195 G N 4.739 113.492 108.800 -0.079 0.000 2.680 195 G HA2 0.069 4.029 3.960 -0.000 0.000 0.274 195 G HA3 0.069 4.029 3.960 -0.000 0.000 0.274 195 G C 0.522 175.405 174.900 -0.030 0.000 1.292 195 G CA 0.746 45.821 45.100 -0.043 0.000 1.007 195 G HN 1.467 nan 8.290 nan 0.000 0.578 196 N N -2.543 116.143 118.700 -0.025 0.000 2.945 196 N HA -0.313 4.427 4.740 -0.000 0.000 0.209 196 N C 1.501 177.012 175.510 0.002 0.000 0.546 196 N CA 2.387 55.428 53.050 -0.016 0.000 1.825 196 N CB -1.267 37.204 38.487 -0.026 0.000 1.560 196 N HN 2.098 nan 8.380 nan 0.000 0.369 197 A N -0.247 122.588 122.820 0.026 0.000 1.729 197 A HA -0.290 4.030 4.320 -0.000 0.000 0.223 197 A C 0.242 177.868 177.584 0.070 0.000 0.557 197 A CA 2.162 54.225 52.037 0.043 0.000 1.140 197 A CB -2.260 16.745 19.000 0.008 0.000 1.438 197 A HN 0.891 nan 8.150 nan 0.000 0.713 198 E N 0.261 120.490 120.200 0.048 0.000 2.323 198 E HA 0.309 4.659 4.350 -0.000 0.000 0.313 198 E C 0.398 177.046 176.600 0.080 0.000 1.236 198 E CA 0.717 57.142 56.400 0.042 0.000 1.333 198 E CB -0.519 29.188 29.700 0.012 0.000 1.138 198 E HN 0.966 nan 8.360 nan 0.000 0.492 199 H N 2.135 121.199 119.070 -0.010 0.000 3.794 199 H HA 0.176 4.732 4.556 -0.000 0.000 0.258 199 H C 1.525 176.858 175.328 0.008 0.000 1.120 199 H CA 0.338 56.381 56.048 -0.009 0.000 1.166 199 H CB 0.382 30.142 29.762 -0.002 0.000 1.517 199 H HN 0.390 nan 8.280 nan 0.000 0.615 200 M N 0.018 119.593 119.600 -0.040 0.000 2.556 200 M HA 0.219 4.699 4.480 -0.000 0.000 0.245 200 M C 0.498 176.753 176.300 -0.076 0.000 1.128 200 M CA 0.749 56.002 55.300 -0.078 0.000 1.069 200 M CB 0.197 32.811 32.600 0.024 0.000 1.469 200 M HN 0.126 nan 8.290 nan 0.000 0.494 201 L N 1.493 122.681 121.223 -0.059 0.000 2.313 201 L HA 0.072 4.412 4.340 -0.000 0.000 0.214 201 L C 1.455 178.291 176.870 -0.057 0.000 1.119 201 L CA 0.078 54.893 54.840 -0.042 0.000 0.809 201 L CB -0.718 41.327 42.059 -0.022 0.000 0.933 201 L HN 0.458 nan 8.230 nan 0.000 0.449 202 R N 0.254 120.694 120.500 -0.101 0.000 2.638 202 R HA -0.000 4.340 4.340 -0.000 0.000 0.268 202 R C 0.469 176.729 176.300 -0.066 0.000 1.006 202 R CA 0.141 56.187 56.100 -0.090 0.000 1.088 202 R CB 0.701 30.910 30.300 -0.151 0.000 0.950 202 R HN -0.097 nan 8.270 nan 0.000 0.419 203 V N 4.532 124.428 119.914 -0.031 0.000 3.477 203 V HA 0.086 4.206 4.120 -0.000 0.000 0.297 203 V C 1.281 177.362 176.094 -0.022 0.000 1.433 203 V CA 0.399 62.687 62.300 -0.021 0.000 1.052 203 V CB -0.724 31.103 31.823 0.007 0.000 0.895 203 V HN 1.052 nan 8.190 nan 0.000 0.438 204 L N 0.119 121.334 121.223 -0.013 0.000 3.683 204 L HA -0.366 3.974 4.340 -0.000 0.000 0.053 204 L C 1.737 178.591 176.870 -0.027 0.000 4.276 204 L CA 1.590 56.419 54.840 -0.019 0.000 0.727 204 L CB -2.070 39.957 42.059 -0.053 0.000 3.467 204 L HN 0.532 nan 8.230 nan 0.000 0.839 205 G N -0.264 108.509 108.800 -0.046 0.000 2.612 205 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.200 205 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.200 205 G C -0.017 174.846 174.900 -0.061 0.000 1.053 205 G CA 0.372 45.461 45.100 -0.019 0.000 0.707 205 G HN 0.755 nan 8.290 nan 0.000 0.497 206 K N -0.177 120.148 120.400 -0.124 0.000 2.433 206 K HA 0.881 5.201 4.320 -0.000 0.000 0.252 206 K C 1.239 177.725 176.600 -0.191 0.000 1.015 206 K CA -0.167 56.030 56.287 -0.149 0.000 0.860 206 K CB 1.781 34.171 32.500 -0.183 0.000 1.359 206 K HN 0.642 nan 8.250 nan 0.000 0.452 207 A N 1.062 123.784 122.820 -0.163 0.000 1.902 207 A HA -0.086 4.234 4.320 -0.000 0.000 0.217 207 A C 2.115 179.555 177.584 -0.241 0.000 1.181 207 A CA 2.136 54.078 52.037 -0.159 0.000 0.623 207 A CB -1.604 17.331 19.000 -0.108 0.000 0.818 207 A HN 0.939 nan 8.150 nan 0.000 0.443 208 G N -0.313 108.300 108.800 -0.310 0.000 2.469 208 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.219 208 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.219 208 G C 1.682 176.039 174.900 -0.905 0.000 1.150 208 G CA 1.538 46.361 45.100 -0.463 0.000 0.763 208 G HN 0.923 nan 8.290 nan 0.000 0.561 209 A N 0.511 122.701 122.820 -1.050 0.000 2.125 209 A HA 0.342 4.662 4.320 -0.000 0.000 0.219 209 A C 2.602 179.830 177.584 -0.593 0.000 1.156 209 A CA 2.149 53.422 52.037 -1.273 0.000 0.671 209 A CB -0.344 18.325 19.000 -0.553 0.000 0.794 209 A HN 0.772 nan 8.150 nan 0.000 0.459 210 A N -1.023 121.600 122.820 -0.329 0.000 1.973 210 A HA 0.109 4.429 4.320 -0.000 0.000 0.210 210 A C 2.129 179.702 177.584 -0.018 0.000 1.200 210 A CA 0.431 52.408 52.037 -0.099 0.000 0.707 210 A CB -0.203 18.754 19.000 -0.072 0.000 0.862 210 A HN 0.317 nan 8.150 nan 0.000 0.461 211 R N -0.189 120.277 120.500 -0.056 0.000 2.073 211 R HA -0.170 4.170 4.340 -0.000 0.000 0.234 211 R C 1.719 178.120 176.300 0.169 0.000 1.134 211 R CA 1.663 57.790 56.100 0.044 0.000 0.952 211 R CB -0.993 29.321 30.300 0.024 0.000 0.850 211 R HN 0.910 nan 8.270 nan 0.000 0.433 212 W N 1.694 123.028 121.300 0.057 0.000 3.310 212 W HA 0.245 4.905 4.660 -0.000 0.000 0.259 212 W C 0.841 177.400 176.519 0.067 0.000 1.324 212 W CA -0.983 56.404 57.345 0.069 0.000 1.636 212 W CB -0.680 28.817 29.460 0.060 0.000 1.104 212 W HN -0.111 nan 8.180 nan 0.000 0.722 213 R N -0.013 120.730 120.500 0.404 0.000 1.728 213 R HA 0.527 4.867 4.340 -0.000 0.000 0.126 213 R C 1.532 177.954 176.300 0.203 0.000 2.075 213 R CA 0.890 57.159 56.100 0.281 0.000 1.805 213 R CB -0.557 29.872 30.300 0.215 0.000 1.352 213 R HN 0.057 nan 8.270 nan 0.000 0.493 214 G N -0.273 108.619 108.800 0.153 0.000 4.530 214 G HA2 0.243 4.203 3.960 -0.000 0.000 0.284 214 G HA3 0.243 4.203 3.960 -0.000 0.000 0.284 214 G C -1.112 173.855 174.900 0.110 0.000 1.008 214 G CA -0.228 44.948 45.100 0.127 0.000 0.770 214 G HN 0.107 nan 8.290 nan 0.000 0.424 215 V N 2.396 122.370 119.914 0.101 0.000 2.383 215 V HA 0.477 4.597 4.120 -0.000 0.000 0.275 215 V C -0.020 176.128 176.094 0.090 0.000 1.036 215 V CA -1.026 61.331 62.300 0.095 0.000 0.889 215 V CB 1.171 33.032 31.823 0.063 0.000 0.985 215 V HN 0.205 nan 8.190 nan 0.000 0.459 216 R N 4.457 125.035 120.500 0.130 0.000 2.459 216 R HA 0.431 4.771 4.340 -0.000 0.000 0.281 216 R C -2.474 173.901 176.300 0.124 0.000 1.050 216 R CA -2.088 54.088 56.100 0.127 0.000 1.055 216 R CB 0.465 30.852 30.300 0.145 0.000 1.045 216 R HN 0.380 nan 8.270 nan 0.000 0.495 217 P HA -0.002 nan 4.420 nan 0.000 0.271 217 P C -0.537 176.770 177.300 0.011 0.000 1.233 217 P CA 0.427 63.538 63.100 0.017 0.000 0.795 217 P CB 0.437 32.151 31.700 0.023 0.000 0.936 218 T N 0.013 114.509 114.554 -0.097 0.000 2.848 218 T HA 0.422 4.772 4.350 -0.000 0.000 0.285 218 T C -0.647 174.030 174.700 -0.038 0.000 0.995 218 T CA -0.515 61.480 62.100 -0.176 0.000 0.970 218 T CB 0.969 69.600 68.868 -0.394 0.000 0.976 218 T HN -0.025 nan 8.240 nan 0.000 0.441 219 V N 4.048 123.984 119.914 0.038 0.000 2.370 219 V HA 0.424 4.544 4.120 -0.000 0.000 0.283 219 V C 0.249 176.351 176.094 0.014 0.000 1.023 219 V CA -1.036 61.279 62.300 0.025 0.000 0.857 219 V CB 1.119 32.966 31.823 0.040 0.000 0.985 219 V HN 0.728 nan 8.190 nan 0.000 0.443 220 R N 3.029 123.521 120.500 -0.014 0.000 2.438 220 R HA 0.388 4.728 4.340 -0.000 0.000 0.287 220 R C 1.612 177.847 176.300 -0.109 0.000 1.077 220 R CA 0.297 56.378 56.100 -0.032 0.000 1.034 220 R CB 0.520 30.815 30.300 -0.008 0.000 0.993 220 R HN 0.852 nan 8.270 nan 0.000 0.459 221 G N 0.577 109.206 108.800 -0.286 0.000 2.505 221 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.220 221 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.220 221 G C 1.334 176.066 174.900 -0.280 0.000 1.145 221 G CA 1.565 46.256 45.100 -0.682 0.000 0.761 221 G HN 0.635 nan 8.290 nan 0.000 0.571 222 T N 0.723 115.179 114.554 -0.164 0.000 2.929 222 T HA 0.130 4.480 4.350 -0.000 0.000 0.271 222 T C 2.332 176.987 174.700 -0.076 0.000 1.085 222 T CA 1.694 63.712 62.100 -0.137 0.000 1.125 222 T CB -0.360 68.473 68.868 -0.059 0.000 0.874 222 T HN 0.334 nan 8.240 nan 0.000 0.494 223 A N 0.732 123.515 122.820 -0.061 0.000 2.238 223 A HA 0.417 4.737 4.320 -0.000 0.000 0.208 223 A C 1.141 178.705 177.584 -0.034 0.000 1.177 223 A CA 0.205 52.220 52.037 -0.037 0.000 0.804 223 A CB -0.535 18.450 19.000 -0.025 0.000 0.823 223 A HN 0.781 nan 8.150 nan 0.000 0.482 224 M N -2.723 116.851 119.600 -0.043 0.000 2.752 224 M HA 0.537 5.017 4.480 -0.000 0.000 0.285 224 M C -0.970 175.317 176.300 -0.023 0.000 1.140 224 M CA -0.915 54.370 55.300 -0.024 0.000 0.767 224 M CB 0.602 33.197 32.600 -0.009 0.000 1.736 224 M HN -0.032 nan 8.290 nan 0.000 0.452 225 N N -0.010 118.682 118.700 -0.013 0.000 2.472 225 N HA 0.434 5.174 4.740 -0.000 0.000 0.289 225 N C -2.382 173.120 175.510 -0.013 0.000 1.156 225 N CA -1.325 51.715 53.050 -0.017 0.000 0.940 225 N CB 1.441 39.917 38.487 -0.018 0.000 1.200 225 N HN 0.345 nan 8.380 nan 0.000 0.511 226 P HA -0.282 nan 4.420 nan 0.000 0.207 226 P C 1.157 178.438 177.300 -0.032 0.000 1.115 226 P CA 1.475 64.561 63.100 -0.024 0.000 0.956 226 P CB -0.035 31.649 31.700 -0.026 0.000 0.774 227 V N 0.399 120.293 119.914 -0.033 0.000 2.279 227 V HA -0.392 3.728 4.120 -0.000 0.000 0.258 227 V C 1.984 178.042 176.094 -0.059 0.000 1.078 227 V CA 2.632 64.908 62.300 -0.041 0.000 1.096 227 V CB -1.960 29.844 31.823 -0.032 0.000 0.740 227 V HN 0.193 nan 8.190 nan 0.000 0.465 228 D N -1.315 119.057 120.400 -0.048 0.000 2.075 228 D HA -0.071 4.569 4.640 -0.000 0.000 0.196 228 D C 1.133 177.374 176.300 -0.098 0.000 0.985 228 D CA 1.517 55.479 54.000 -0.063 0.000 0.834 228 D CB -0.174 40.611 40.800 -0.026 0.000 0.987 228 D HN 0.597 nan 8.370 nan 0.000 0.452 229 H N -0.074 118.909 119.070 -0.146 0.000 2.524 229 H HA 0.184 4.740 4.556 -0.000 0.000 0.353 229 H C -1.941 173.288 175.328 -0.165 0.000 1.136 229 H CA -1.963 53.972 56.048 -0.188 0.000 1.193 229 H CB 2.642 32.313 29.762 -0.151 0.000 1.558 229 H HN -0.297 nan 8.280 nan 0.000 0.515 230 P HA -0.077 nan 4.420 nan 0.000 0.223 230 P C 0.639 178.009 177.300 0.117 0.000 1.144 230 P CA 1.346 64.403 63.100 -0.071 0.000 0.783 230 P CB 0.132 31.711 31.700 -0.201 0.000 0.771 231 H N -1.488 117.768 119.070 0.310 0.000 2.384 231 H HA 0.136 4.692 4.556 -0.000 0.000 0.300 231 H C 1.253 176.455 175.328 -0.210 0.000 1.057 231 H CA 0.024 55.995 56.048 -0.128 0.000 1.370 231 H CB -0.518 29.039 29.762 -0.342 0.000 1.417 231 H HN 0.037 nan 8.280 nan 0.000 0.527 232 G N 2.029 110.846 108.800 0.028 0.000 2.422 232 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.309 232 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.309 232 G C 0.719 175.574 174.900 -0.075 0.000 0.368 232 G CA 0.474 45.556 45.100 -0.031 0.000 1.095 232 G HN 0.463 nan 8.290 nan 0.000 0.437 233 G N 0.827 109.555 108.800 -0.119 0.000 2.683 233 G HA2 0.570 4.530 3.960 -0.000 0.000 0.260 233 G HA3 0.570 4.530 3.960 -0.000 0.000 0.260 233 G C 0.975 175.833 174.900 -0.070 0.000 1.238 233 G CA 0.124 45.147 45.100 -0.128 0.000 0.934 233 G HN 0.810 nan 8.290 nan 0.000 0.534 234 G N -1.186 107.580 108.800 -0.056 0.000 3.137 234 G HA2 0.405 4.365 3.960 -0.000 0.000 0.163 234 G HA3 0.405 4.365 3.960 -0.000 0.000 0.163 234 G C -0.509 174.377 174.900 -0.023 0.000 1.602 234 G CA -0.330 44.750 45.100 -0.034 0.000 1.067 234 G HN 0.493 nan 8.290 nan 0.000 0.568 235 E N 0.511 120.701 120.200 -0.016 0.000 2.070 235 E HA 0.478 4.828 4.350 -0.000 0.000 0.282 235 E C 0.354 176.950 176.600 -0.007 0.000 1.104 235 E CA 0.872 57.266 56.400 -0.011 0.000 0.876 235 E CB 0.260 29.955 29.700 -0.009 0.000 1.055 235 E HN 1.084 nan 8.360 nan 0.000 0.401 236 G N 3.785 112.581 108.800 -0.006 0.000 2.858 236 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.266 236 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.266 236 G C 0.520 175.421 174.900 0.003 0.000 1.023 236 G CA 0.060 45.158 45.100 -0.002 0.000 1.172 236 G HN 0.628 nan 8.290 nan 0.000 0.523 237 R N 0.223 120.724 120.500 0.002 0.000 3.736 237 R HA -0.399 3.941 4.340 -0.000 0.000 0.347 237 R C 1.362 177.678 176.300 0.027 0.000 0.518 237 R CA 2.281 58.388 56.100 0.012 0.000 1.088 237 R CB -1.328 28.980 30.300 0.013 0.000 0.808 237 R HN 1.527 nan 8.270 nan 0.000 0.532 238 N N -2.317 116.410 118.700 0.044 0.000 6.631 238 N HA -0.179 4.561 4.740 -0.000 0.000 0.405 238 N C -0.301 175.307 175.510 0.163 0.000 0.935 238 N CA 1.697 54.789 53.050 0.070 0.000 1.347 238 N CB -0.519 37.984 38.487 0.027 0.000 0.808 238 N HN 0.390 nan 8.380 nan 0.000 0.362 239 F N -2.254 117.658 119.950 -0.063 0.000 4.551 239 F HA 0.467 4.994 4.527 -0.000 0.000 0.327 239 F C 0.906 176.664 175.800 -0.071 0.000 0.916 239 F CA 1.087 59.036 58.000 -0.086 0.000 0.800 239 F CB -0.101 38.833 39.000 -0.110 0.000 1.944 239 F HN 0.925 nan 8.300 nan 0.000 0.477 240 G N 1.962 110.969 108.800 0.345 0.000 2.175 240 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.182 240 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.182 240 G C -0.671 174.254 174.900 0.042 0.000 1.003 240 G CA -0.103 45.074 45.100 0.128 0.000 0.666 240 G HN 0.412 nan 8.290 nan 0.000 0.506 241 K N 0.633 121.085 120.400 0.087 0.000 2.259 241 K HA 0.509 4.829 4.320 -0.000 0.000 0.249 241 K C -0.399 176.306 176.600 0.175 0.000 0.942 241 K CA -1.110 55.185 56.287 0.013 0.000 0.816 241 K CB 1.187 33.656 32.500 -0.051 0.000 1.155 241 K HN 0.212 nan 8.250 nan 0.000 0.428 242 H N 2.421 121.611 119.070 0.199 0.000 3.004 242 H HA 0.050 4.606 4.556 -0.000 0.000 0.316 242 H C -2.144 173.363 175.328 0.299 0.000 1.014 242 H CA -1.559 54.612 56.048 0.205 0.000 1.454 242 H CB -0.108 29.733 29.762 0.132 0.000 1.472 242 H HN 0.242 nan 8.280 nan 0.000 0.571 243 P HA 0.053 nan 4.420 nan 0.000 0.268 243 P C -0.377 177.179 177.300 0.427 0.000 1.204 243 P CA -0.013 63.430 63.100 0.571 0.000 0.768 243 P CB 0.811 32.723 31.700 0.353 0.000 0.842 244 V N -0.906 119.257 119.914 0.415 0.000 3.230 244 V HA 0.719 4.839 4.120 -0.000 0.000 0.302 244 V C -0.097 176.038 176.094 0.068 0.000 1.421 244 V CA -0.917 61.481 62.300 0.163 0.000 1.065 244 V CB 1.270 33.150 31.823 0.094 0.000 1.097 244 V HN 0.594 nan 8.190 nan 0.000 0.460 245 T N -2.106 112.497 114.554 0.081 0.000 2.816 245 T HA 0.543 4.893 4.350 -0.000 0.000 0.282 245 T C -2.230 172.415 174.700 -0.092 0.000 0.993 245 T CA -1.558 60.617 62.100 0.125 0.000 0.994 245 T CB 0.867 69.888 68.868 0.255 0.000 1.025 245 T HN 0.685 nan 8.240 nan 0.000 0.529 246 P HA 0.159 nan 4.420 nan 0.000 0.285 246 P C -0.501 176.226 177.300 -0.955 0.000 1.521 246 P CA 0.335 62.856 63.100 -0.964 0.000 0.792 246 P CB -0.440 30.618 31.700 -1.070 0.000 1.613 247 W N -1.627 119.530 121.300 -0.238 0.000 1.197 247 W HA 0.283 4.943 4.660 -0.000 0.000 0.197 247 W C 0.428 176.881 176.519 -0.109 0.000 0.758 247 W CA -0.253 57.004 57.345 -0.146 0.000 1.092 247 W CB -0.026 29.378 29.460 -0.093 0.000 0.854 247 W HN 0.122 nan 8.180 nan 0.000 0.413 248 G N 2.329 111.143 108.800 0.023 0.000 2.385 248 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.294 248 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.294 248 G C -0.883 174.057 174.900 0.067 0.000 1.070 248 G CA 0.316 45.432 45.100 0.026 0.000 1.172 248 G HN 0.103 nan 8.290 nan 0.000 0.516 249 V N 1.621 121.583 119.914 0.080 0.000 2.567 249 V HA 0.381 4.501 4.120 -0.000 0.000 0.298 249 V C 0.391 176.534 176.094 0.083 0.000 1.047 249 V CA -1.416 60.929 62.300 0.076 0.000 0.880 249 V CB 1.892 33.761 31.823 0.076 0.000 1.009 249 V HN 0.609 nan 8.190 nan 0.000 0.429 250 Q N 2.172 122.014 119.800 0.070 0.000 2.520 250 Q HA -0.039 4.301 4.340 -0.000 0.000 0.320 250 Q C 0.929 176.979 176.000 0.082 0.000 1.104 250 Q CA 0.419 56.269 55.803 0.077 0.000 1.062 250 Q CB 0.212 28.976 28.738 0.043 0.000 1.005 250 Q HN 0.762 nan 8.270 nan 0.000 0.390 251 T N 2.457 117.078 114.554 0.112 0.000 2.857 251 T HA -0.061 4.289 4.350 -0.000 0.000 0.266 251 T C 0.257 175.007 174.700 0.083 0.000 1.048 251 T CA 1.088 63.254 62.100 0.110 0.000 1.139 251 T CB 0.242 69.200 68.868 0.150 0.000 0.874 251 T HN 0.394 nan 8.240 nan 0.000 0.455 252 K N 0.817 121.264 120.400 0.080 0.000 2.347 252 K HA 0.513 4.833 4.320 -0.000 0.000 0.262 252 K C 0.613 177.237 176.600 0.039 0.000 1.052 252 K CA -0.099 56.221 56.287 0.056 0.000 0.946 252 K CB 1.435 33.969 32.500 0.057 0.000 1.220 252 K HN 0.234 nan 8.250 nan 0.000 0.450 253 G N 2.122 110.940 108.800 0.030 0.000 2.796 253 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.198 253 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.198 253 G C -0.207 174.702 174.900 0.015 0.000 1.062 253 G CA -0.674 44.437 45.100 0.018 0.000 0.752 253 G HN 0.347 nan 8.290 nan 0.000 0.487 254 K N 1.527 121.939 120.400 0.019 0.000 2.447 254 K HA 0.291 4.611 4.320 -0.000 0.000 0.281 254 K C 1.235 177.842 176.600 0.012 0.000 1.031 254 K CA 0.080 56.375 56.287 0.014 0.000 1.019 254 K CB 1.457 33.968 32.500 0.019 0.000 0.918 254 K HN 0.241 nan 8.250 nan 0.000 0.476 255 K N 0.743 121.146 120.400 0.006 0.000 1.984 255 K HA -0.139 4.181 4.320 -0.000 0.000 0.209 255 K C 0.839 177.440 176.600 0.002 0.000 1.046 255 K CA 2.082 58.371 56.287 0.003 0.000 0.934 255 K CB -0.374 32.126 32.500 -0.001 0.000 0.717 255 K HN 0.980 nan 8.250 nan 0.000 0.438 256 T N -2.019 112.534 114.554 -0.002 0.000 5.334 256 T HA -0.285 4.065 4.350 -0.000 0.000 0.288 256 T C -0.117 174.577 174.700 -0.010 0.000 1.733 256 T CA 1.176 63.272 62.100 -0.007 0.000 2.925 256 T CB -1.871 66.994 68.868 -0.005 0.000 1.649 256 T HN 0.382 nan 8.240 nan 0.000 1.007 257 R N 0.457 120.952 120.500 -0.008 0.000 2.207 257 R HA 0.586 4.926 4.340 -0.000 0.000 0.334 257 R C -0.871 175.422 176.300 -0.011 0.000 1.013 257 R CA -0.176 55.918 56.100 -0.009 0.000 0.858 257 R CB 0.976 31.273 30.300 -0.006 0.000 1.094 257 R HN 0.231 nan 8.270 nan 0.000 0.457 258 S N 4.074 119.766 115.700 -0.013 0.000 2.279 258 S HA 0.174 4.644 4.470 -0.000 0.000 0.176 258 S C -0.237 174.355 174.600 -0.013 0.000 1.554 258 S CA -0.699 57.492 58.200 -0.015 0.000 1.242 258 S CB 0.387 63.576 63.200 -0.017 0.000 1.163 258 S HN 0.774 nan 8.310 nan 0.000 0.449 259 N N 2.328 121.022 118.700 -0.011 0.000 2.638 259 N HA 0.159 4.899 4.740 -0.000 0.000 0.220 259 N C 0.937 176.439 175.510 -0.013 0.000 1.031 259 N CA 0.563 53.609 53.050 -0.007 0.000 1.062 259 N CB 0.078 38.568 38.487 0.004 0.000 1.406 259 N HN 0.554 nan 8.380 nan 0.000 0.495 260 K N -0.232 120.155 120.400 -0.022 0.000 3.571 260 K HA -0.260 4.060 4.320 -0.000 0.000 0.275 260 K C 1.478 178.049 176.600 -0.048 0.000 1.034 260 K CA 1.516 57.782 56.287 -0.036 0.000 1.116 260 K CB -0.815 31.666 32.500 -0.031 0.000 1.386 260 K HN 0.223 nan 8.250 nan 0.000 0.466 261 R N 0.570 121.053 120.500 -0.028 0.000 2.073 261 R HA -0.059 4.281 4.340 -0.000 0.000 0.229 261 R C 1.880 178.153 176.300 -0.046 0.000 1.120 261 R CA 2.128 58.213 56.100 -0.025 0.000 0.967 261 R CB -0.076 30.232 30.300 0.015 0.000 0.862 261 R HN 0.445 nan 8.270 nan 0.000 0.436 262 T N -2.423 112.131 114.554 0.001 0.000 3.060 262 T HA 0.070 4.420 4.350 -0.000 0.000 0.249 262 T C 0.881 175.546 174.700 -0.057 0.000 1.079 262 T CA 0.320 62.461 62.100 0.067 0.000 1.013 262 T CB 0.111 69.094 68.868 0.191 0.000 0.975 262 T HN 0.100 nan 8.240 nan 0.000 0.518 263 D N 2.549 122.892 120.400 -0.094 0.000 2.172 263 D HA -0.160 4.480 4.640 -0.000 0.000 0.196 263 D C 1.881 178.065 176.300 -0.193 0.000 0.999 263 D CA 1.483 55.420 54.000 -0.104 0.000 0.856 263 D CB -0.294 40.453 40.800 -0.088 0.000 0.934 263 D HN 0.537 nan 8.370 nan 0.000 0.453 264 K N 0.634 120.810 120.400 -0.374 0.000 2.173 264 K HA -0.163 4.157 4.320 -0.000 0.000 0.207 264 K C 1.294 177.589 176.600 -0.509 0.000 1.046 264 K CA 1.226 57.198 56.287 -0.525 0.000 0.929 264 K CB -0.686 31.344 32.500 -0.783 0.000 0.720 264 K HN 0.263 nan 8.250 nan 0.000 0.453 265 F N 0.174 120.054 119.950 -0.117 0.000 2.732 265 F HA 0.324 4.851 4.527 -0.000 0.000 0.303 265 F C 0.155 175.892 175.800 -0.106 0.000 1.110 265 F CA -0.512 57.398 58.000 -0.149 0.000 1.355 265 F CB 0.210 39.131 39.000 -0.131 0.000 1.081 265 F HN -0.152 nan 8.300 nan 0.000 0.565 266 I N 0.719 121.301 120.570 0.020 0.000 2.359 266 I HA 0.126 4.296 4.170 -0.000 0.000 0.284 266 I C 0.690 176.799 176.117 -0.013 0.000 1.018 266 I CA -0.421 60.886 61.300 0.012 0.000 1.173 266 I CB 1.435 39.438 38.000 0.004 0.000 1.326 266 I HN -0.087 nan 8.210 nan 0.000 0.462 267 V N 4.885 124.795 119.914 -0.006 0.000 2.341 267 V HA 0.182 4.302 4.120 -0.000 0.000 0.240 267 V C 1.027 177.116 176.094 -0.008 0.000 1.035 267 V CA 0.599 62.893 62.300 -0.011 0.000 1.033 267 V CB -0.371 31.449 31.823 -0.005 0.000 0.678 267 V HN 0.621 nan 8.190 nan 0.000 0.464 268 R N -0.339 120.159 120.500 -0.005 0.000 2.686 268 R HA 0.418 4.758 4.340 -0.000 0.000 0.286 268 R C 0.706 177.003 176.300 -0.005 0.000 0.969 268 R CA -0.768 55.329 56.100 -0.005 0.000 0.898 268 R CB 2.018 32.316 30.300 -0.003 0.000 1.183 268 R HN 0.131 nan 8.270 nan 0.000 0.456 269 R N 1.665 122.162 120.500 -0.005 0.000 2.150 269 R HA 0.124 4.464 4.340 -0.000 0.000 0.197 269 R C 0.328 176.625 176.300 -0.005 0.000 1.084 269 R CA 0.944 57.041 56.100 -0.004 0.000 0.998 269 R CB -0.029 30.268 30.300 -0.004 0.000 0.737 269 R HN 0.598 nan 8.270 nan 0.000 0.503 270 R N -0.196 120.301 120.500 -0.004 0.000 2.907 270 R HA 0.142 4.482 4.340 -0.000 0.000 0.246 270 R C -1.575 174.724 176.300 -0.002 0.000 1.082 270 R CA -0.075 56.022 56.100 -0.005 0.000 1.003 270 R CB 0.889 31.186 30.300 -0.005 0.000 1.261 270 R HN 0.362 nan 8.270 nan 0.000 0.474 271 S N 0.000 115.699 115.700 -0.002 0.000 2.498 271 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 271 S CA 0.000 58.200 58.200 0.001 0.000 1.107 271 S CB 0.000 63.201 63.200 0.001 0.000 0.593 271 S HN 0.000 nan 8.310 nan 0.000 0.517