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 2qbc_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 0.000 177.605 177.584 0.034 0.000 1.274 1 A CA 0.000 52.056 52.037 0.031 0.000 0.836 1 A CB 0.000 19.016 19.000 0.027 0.000 0.831 2 V N 0.736 120.667 119.914 0.028 0.000 2.341 2 V HA 0.355 4.475 4.120 -0.000 0.000 0.240 2 V C 1.064 177.173 176.094 0.025 0.000 1.035 2 V CA 0.741 63.057 62.300 0.027 0.000 1.033 2 V CB -1.472 30.363 31.823 0.020 0.000 0.678 2 V HN 2.065 nan 8.190 nan 0.000 0.464 3 V N 1.716 121.641 119.914 0.019 0.000 3.625 3 V HA -0.173 3.947 4.120 -0.000 0.000 0.501 3 V C 1.019 177.123 176.094 0.017 0.000 0.682 3 V CA 0.985 63.295 62.300 0.017 0.000 2.035 3 V CB -1.165 30.669 31.823 0.019 0.000 2.457 3 V HN 0.783 nan 8.190 nan 0.000 0.508 4 K N 2.245 122.651 120.400 0.010 0.000 2.592 4 K HA 0.497 4.817 4.320 -0.000 0.000 0.241 4 K C 0.286 176.893 176.600 0.013 0.000 1.108 4 K CA 0.813 57.104 56.287 0.007 0.000 1.213 4 K CB 0.213 32.709 32.500 -0.006 0.000 1.607 4 K HN 0.927 nan 8.250 nan 0.000 0.509 5 C N 0.787 120.091 119.300 0.006 0.000 3.259 5 C HA 0.188 4.648 4.460 -0.000 0.000 0.431 5 C C -1.268 173.725 174.990 0.004 0.000 0.967 5 C CA -1.267 57.759 59.018 0.013 0.000 1.175 5 C CB 1.408 29.166 27.740 0.029 0.000 1.566 5 C HN 0.457 nan 8.230 nan 0.000 0.615 6 K N 2.921 123.325 120.400 0.007 0.000 2.416 6 K HA 0.173 4.493 4.320 -0.000 0.000 0.283 6 K C -2.169 174.436 176.600 0.007 0.000 1.037 6 K CA -1.102 55.187 56.287 0.003 0.000 0.995 6 K CB 0.614 33.117 32.500 0.005 0.000 0.938 6 K HN 0.330 nan 8.250 nan 0.000 0.475 7 P HA -0.026 nan 4.420 nan 0.000 0.262 7 P C 0.750 178.059 177.300 0.014 0.000 1.647 7 P CA 0.394 63.498 63.100 0.007 0.000 0.865 7 P CB -0.302 31.394 31.700 -0.008 0.000 1.834 8 T N -3.512 111.052 114.554 0.017 0.000 3.051 8 T HA -0.025 4.325 4.350 -0.000 0.000 0.269 8 T C 0.665 175.378 174.700 0.021 0.000 1.127 8 T CA 0.862 62.973 62.100 0.017 0.000 1.107 8 T CB -0.402 68.477 68.868 0.017 0.000 0.898 8 T HN 0.289 nan 8.240 nan 0.000 0.517 9 S N 0.134 115.851 115.700 0.028 0.000 2.578 9 S HA 0.522 4.992 4.470 -0.000 0.000 0.272 9 S C -3.502 171.122 174.600 0.039 0.000 1.145 9 S CA -1.410 56.808 58.200 0.030 0.000 0.835 9 S CB 1.443 64.661 63.200 0.030 0.000 1.104 9 S HN 0.105 nan 8.310 nan 0.000 0.458 10 P HA 0.406 nan 4.420 nan 0.000 0.271 10 P C 0.891 178.208 177.300 0.028 0.000 1.233 10 P CA 1.147 64.269 63.100 0.037 0.000 0.764 10 P CB 0.259 31.971 31.700 0.020 0.000 0.825 11 G N 3.117 111.942 108.800 0.042 0.000 2.138 11 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.193 11 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.193 11 G C 0.823 175.751 174.900 0.047 0.000 0.998 11 G CA -0.311 44.797 45.100 0.013 0.000 0.668 11 G HN 0.573 nan 8.290 nan 0.000 0.516 12 R N -0.334 120.214 120.500 0.081 0.000 2.676 12 R HA 0.121 4.461 4.340 -0.000 0.000 0.241 12 R C 2.366 178.716 176.300 0.083 0.000 0.964 12 R CA 0.697 56.844 56.100 0.079 0.000 1.054 12 R CB -0.050 30.288 30.300 0.063 0.000 1.603 12 R HN 0.532 nan 8.270 nan 0.000 0.577 13 R N -0.755 119.807 120.500 0.104 0.000 2.237 13 R HA -0.038 4.302 4.340 -0.000 0.000 0.219 13 R C 0.485 176.764 176.300 -0.035 0.000 1.080 13 R CA 1.576 57.701 56.100 0.042 0.000 0.995 13 R CB -0.264 30.060 30.300 0.041 0.000 0.875 13 R HN 0.179 nan 8.270 nan 0.000 0.462 14 H N -0.078 118.993 119.070 0.002 0.000 2.654 14 H HA 0.265 4.821 4.556 -0.000 0.000 0.264 14 H C 0.077 175.408 175.328 0.004 0.000 0.954 14 H CA -0.053 55.995 56.048 -0.001 0.000 1.199 14 H CB 0.610 30.367 29.762 -0.008 0.000 1.446 14 H HN -0.128 nan 8.280 nan 0.000 0.516 15 V N 1.939 121.926 119.914 0.122 0.000 2.644 15 V HA -0.049 4.071 4.120 -0.000 0.000 0.305 15 V C 0.146 176.275 176.094 0.058 0.000 1.053 15 V CA 0.497 62.848 62.300 0.085 0.000 1.186 15 V CB 0.553 32.426 31.823 0.084 0.000 0.895 15 V HN 0.057 nan 8.190 nan 0.000 0.490 16 V N 6.217 126.163 119.914 0.053 0.000 2.454 16 V HA 0.249 4.369 4.120 -0.000 0.000 0.267 16 V C 0.350 176.470 176.094 0.042 0.000 0.993 16 V CA -0.970 61.353 62.300 0.037 0.000 0.836 16 V CB 0.862 32.700 31.823 0.025 0.000 1.055 16 V HN 0.934 nan 8.190 nan 0.000 0.452 17 K N 1.976 122.405 120.400 0.049 0.000 2.343 17 K HA 0.515 4.835 4.320 -0.000 0.000 0.250 17 K C -0.151 176.481 176.600 0.054 0.000 1.087 17 K CA -0.242 56.080 56.287 0.058 0.000 0.853 17 K CB 0.654 33.186 32.500 0.054 0.000 1.133 17 K HN 0.341 nan 8.250 nan 0.000 0.509 18 V N 0.895 120.849 119.914 0.067 0.000 2.777 18 V HA 0.210 4.330 4.120 -0.000 0.000 0.267 18 V C -1.592 174.551 176.094 0.081 0.000 1.031 18 V CA -0.754 61.589 62.300 0.072 0.000 0.921 18 V CB 1.263 33.139 31.823 0.088 0.000 1.055 18 V HN 0.504 nan 8.190 nan 0.000 0.485 19 V N 3.280 123.231 119.914 0.061 0.000 2.398 19 V HA 0.721 4.841 4.120 -0.000 0.000 0.286 19 V C -0.161 175.966 176.094 0.056 0.000 1.026 19 V CA -0.397 61.937 62.300 0.057 0.000 0.868 19 V CB 1.664 33.508 31.823 0.035 0.000 0.982 19 V HN 0.857 nan 8.190 nan 0.000 0.443 20 N N 6.204 124.943 118.700 0.066 0.000 2.904 20 N HA 0.461 5.201 4.740 -0.000 0.000 0.257 20 N C -1.094 174.449 175.510 0.054 0.000 1.363 20 N CA -2.107 50.980 53.050 0.061 0.000 0.856 20 N CB 1.423 39.955 38.487 0.075 0.000 1.166 20 N HN 0.506 nan 8.380 nan 0.000 0.499 21 P HA -0.240 nan 4.420 nan 0.000 0.219 21 P C 0.355 177.675 177.300 0.032 0.000 1.145 21 P CA 1.231 64.347 63.100 0.027 0.000 0.813 21 P CB 0.195 31.906 31.700 0.018 0.000 0.771 22 E N -1.276 118.947 120.200 0.039 0.000 2.526 22 E HA 0.029 4.379 4.350 -0.000 0.000 0.198 22 E C 0.434 177.072 176.600 0.063 0.000 1.091 22 E CA -0.295 56.130 56.400 0.043 0.000 0.880 22 E CB -0.345 29.377 29.700 0.037 0.000 0.873 22 E HN 0.165 nan 8.360 nan 0.000 0.527 23 L N 1.442 122.709 121.223 0.074 0.000 2.399 23 L HA 0.246 4.586 4.340 -0.000 0.000 0.265 23 L C 0.174 177.120 176.870 0.127 0.000 1.089 23 L CA -0.737 54.170 54.840 0.111 0.000 0.802 23 L CB 1.099 43.235 42.059 0.129 0.000 1.180 23 L HN 0.163 nan 8.230 nan 0.000 0.454 24 H N 1.177 120.282 119.070 0.058 0.000 2.913 24 H HA 0.097 4.653 4.556 -0.000 0.000 0.365 24 H C 0.274 175.620 175.328 0.031 0.000 1.155 24 H CA 1.011 57.088 56.048 0.048 0.000 1.417 24 H CB 0.717 30.520 29.762 0.069 0.000 1.386 24 H HN 0.502 nan 8.280 nan 0.000 0.614 25 K N 2.112 122.161 120.400 -0.586 0.000 2.436 25 K HA 0.180 4.500 4.320 -0.000 0.000 0.198 25 K C 1.150 177.497 176.600 -0.422 0.000 1.174 25 K CA 0.369 56.432 56.287 -0.374 0.000 0.951 25 K CB 1.066 33.424 32.500 -0.236 0.000 1.040 25 K HN 0.699 nan 8.250 nan 0.000 0.536 26 G N 1.599 109.909 108.800 -0.815 0.000 2.624 26 G HA2 0.167 4.127 3.960 -0.000 0.000 0.217 26 G HA3 0.167 4.127 3.960 -0.000 0.000 0.217 26 G C -0.462 174.477 174.900 0.065 0.000 1.506 26 G CA -0.178 44.770 45.100 -0.254 0.000 1.072 26 G HN -0.047 nan 8.290 nan 0.000 0.568 27 K N 0.691 121.235 120.400 0.240 0.000 2.139 27 K HA 0.436 4.756 4.320 -0.000 0.000 0.243 27 K C -2.060 174.707 176.600 0.278 0.000 0.983 27 K CA -1.397 55.025 56.287 0.225 0.000 0.890 27 K CB 1.759 34.338 32.500 0.132 0.000 1.090 27 K HN 0.263 nan 8.250 nan 0.000 0.445 28 P HA 0.013 nan 4.420 nan 0.000 0.274 28 P C -0.631 176.820 177.300 0.252 0.000 1.256 28 P CA -0.340 62.899 63.100 0.231 0.000 0.795 28 P CB 0.382 32.218 31.700 0.226 0.000 1.038 29 F N 1.133 121.141 119.950 0.098 0.000 2.552 29 F HA 0.247 4.774 4.527 -0.000 0.000 0.342 29 F C 1.625 177.451 175.800 0.043 0.000 1.257 29 F CA -0.532 57.472 58.000 0.008 0.000 1.058 29 F CB -0.936 37.982 39.000 -0.137 0.000 1.288 29 F HN 0.469 nan 8.300 nan 0.000 0.627 30 A N 7.119 129.867 122.820 -0.121 0.000 1.923 30 A HA -0.221 4.099 4.320 -0.000 0.000 0.222 30 A C -0.499 176.933 177.584 -0.252 0.000 1.258 30 A CA 1.902 53.847 52.037 -0.154 0.000 0.670 30 A CB -2.275 16.642 19.000 -0.138 0.000 0.834 30 A HN 0.636 nan 8.150 nan 0.000 0.470 31 P HA 0.073 nan 4.420 nan 0.000 0.288 31 P C -0.028 177.128 177.300 -0.240 0.000 1.448 31 P CA 0.827 63.671 63.100 -0.427 0.000 0.764 31 P CB -0.370 30.963 31.700 -0.612 0.000 1.472 32 L N -1.118 120.051 121.223 -0.090 0.000 3.573 32 L HA 0.313 4.653 4.340 -0.000 0.000 0.335 32 L C 0.292 177.261 176.870 0.165 0.000 1.321 32 L CA -0.008 54.893 54.840 0.102 0.000 1.009 32 L CB 0.447 42.640 42.059 0.224 0.000 1.417 32 L HN -0.062 nan 8.230 nan 0.000 0.619 33 L N 0.502 121.782 121.223 0.096 0.000 2.256 33 L HA 0.602 4.942 4.340 -0.000 0.000 0.261 33 L C -0.557 176.377 176.870 0.107 0.000 1.022 33 L CA -0.551 54.355 54.840 0.110 0.000 0.828 33 L CB 2.142 44.246 42.059 0.075 0.000 1.374 33 L HN 0.131 nan 8.230 nan 0.000 0.436 34 E N 0.157 120.432 120.200 0.125 0.000 2.529 34 E HA 0.193 4.543 4.350 -0.000 0.000 0.334 34 E C -0.865 175.783 176.600 0.080 0.000 1.071 34 E CA -0.688 55.767 56.400 0.091 0.000 0.656 34 E CB 0.588 30.345 29.700 0.094 0.000 1.364 34 E HN 0.417 nan 8.360 nan 0.000 0.398 35 K N 0.954 121.387 120.400 0.055 0.000 2.275 35 K HA -0.272 4.048 4.320 -0.000 0.000 0.310 35 K C -0.065 176.568 176.600 0.056 0.000 1.588 35 K CA 1.636 57.947 56.287 0.039 0.000 0.826 35 K CB -0.652 31.860 32.500 0.019 0.000 0.952 35 K HN 0.733 nan 8.250 nan 0.000 0.889 36 N N -1.979 116.740 118.700 0.031 0.000 2.518 36 N HA -0.058 4.682 4.740 -0.000 0.000 0.301 36 N C -1.518 174.000 175.510 0.013 0.000 0.692 36 N CA 1.080 54.149 53.050 0.032 0.000 0.847 36 N CB 0.100 38.626 38.487 0.066 0.000 2.321 36 N HN 0.544 nan 8.380 nan 0.000 1.339 37 S N 1.548 117.257 115.700 0.014 0.000 3.177 37 S HA -0.117 4.353 4.470 -0.000 0.000 0.853 37 S C -0.655 173.955 174.600 0.016 0.000 1.035 37 S CA 0.227 58.434 58.200 0.011 0.000 1.238 37 S CB -0.197 63.006 63.200 0.004 0.000 0.919 37 S HN 0.287 nan 8.310 nan 0.000 0.291 38 K N 2.343 122.757 120.400 0.022 0.000 2.382 38 K HA 0.254 4.574 4.320 -0.000 0.000 0.275 38 K C 1.622 178.236 176.600 0.023 0.000 1.009 38 K CA 0.411 56.716 56.287 0.030 0.000 0.970 38 K CB 0.888 33.411 32.500 0.039 0.000 0.934 38 K HN 0.777 nan 8.250 nan 0.000 0.479 39 S N 0.786 116.501 115.700 0.024 0.000 2.517 39 S HA 0.117 4.587 4.470 -0.000 0.000 0.228 39 S C 1.213 175.825 174.600 0.021 0.000 1.060 39 S CA 0.637 58.847 58.200 0.017 0.000 0.937 39 S CB -0.018 63.189 63.200 0.011 0.000 0.840 39 S HN 0.823 nan 8.310 nan 0.000 0.546 40 G N 0.668 109.485 108.800 0.028 0.000 2.134 40 G HA2 0.220 4.180 3.960 -0.000 0.000 0.209 40 G HA3 0.220 4.180 3.960 -0.000 0.000 0.209 40 G C 1.150 176.064 174.900 0.024 0.000 0.993 40 G CA 0.369 45.487 45.100 0.030 0.000 0.669 40 G HN 1.831 nan 8.290 nan 0.000 0.519 41 G N -1.261 107.551 108.800 0.019 0.000 2.168 41 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.257 41 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.257 41 G C 0.430 175.334 174.900 0.005 0.000 0.997 41 G CA 1.329 46.435 45.100 0.011 0.000 0.708 41 G HN 1.005 nan 8.290 nan 0.000 0.520 42 R N -0.047 120.457 120.500 0.007 0.000 2.500 42 R HA 0.589 4.929 4.340 -0.000 0.000 0.277 42 R C 0.795 177.094 176.300 -0.001 0.000 1.026 42 R CA -0.253 55.849 56.100 0.004 0.000 1.058 42 R CB 0.517 30.821 30.300 0.007 0.000 1.078 42 R HN 0.447 nan 8.270 nan 0.000 0.509 43 N N -0.273 118.425 118.700 -0.003 0.000 2.495 43 N HA 0.077 4.817 4.740 -0.000 0.000 0.294 43 N C 0.297 175.803 175.510 -0.007 0.000 1.276 43 N CA -0.788 52.257 53.050 -0.008 0.000 0.973 43 N CB 0.607 39.088 38.487 -0.010 0.000 1.143 43 N HN 0.449 nan 8.380 nan 0.000 0.589 44 N N 0.748 119.443 118.700 -0.010 0.000 2.244 44 N HA -0.127 4.613 4.740 -0.000 0.000 0.183 44 N C 0.472 175.979 175.510 -0.005 0.000 1.016 44 N CA 1.020 54.065 53.050 -0.008 0.000 0.866 44 N CB -0.601 37.880 38.487 -0.011 0.000 0.980 44 N HN 0.519 nan 8.380 nan 0.000 0.430 45 N N 0.632 119.329 118.700 -0.005 0.000 2.571 45 N HA -0.012 4.728 4.740 -0.000 0.000 0.189 45 N C 0.988 176.499 175.510 0.001 0.000 1.154 45 N CA 0.863 53.912 53.050 -0.002 0.000 0.907 45 N CB 0.218 38.703 38.487 -0.002 0.000 0.977 45 N HN 0.333 nan 8.380 nan 0.000 0.449 46 G N 1.250 110.050 108.800 0.001 0.000 2.136 46 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.242 46 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.242 46 G C -0.128 174.776 174.900 0.006 0.000 0.989 46 G CA -0.261 44.841 45.100 0.004 0.000 0.682 46 G HN 0.204 nan 8.290 nan 0.000 0.522 47 R N 0.090 120.594 120.500 0.006 0.000 2.297 47 R HA 0.437 4.777 4.340 -0.000 0.000 0.308 47 R C 0.901 177.208 176.300 0.012 0.000 1.029 47 R CA -1.136 54.970 56.100 0.011 0.000 0.929 47 R CB 0.634 30.941 30.300 0.013 0.000 1.046 47 R HN 0.323 nan 8.270 nan 0.000 0.461 48 I N 3.737 124.317 120.570 0.016 0.000 2.573 48 I HA -0.127 4.043 4.170 -0.000 0.000 0.295 48 I C 1.784 177.913 176.117 0.020 0.000 1.141 48 I CA 0.271 61.579 61.300 0.014 0.000 1.364 48 I CB 0.054 38.061 38.000 0.011 0.000 1.447 48 I HN 0.696 nan 8.210 nan 0.000 0.571 49 T N 0.762 115.320 114.554 0.006 0.000 2.770 49 T HA -0.075 4.275 4.350 -0.000 0.000 0.263 49 T C 0.991 175.688 174.700 -0.005 0.000 1.039 49 T CA 0.801 62.899 62.100 -0.004 0.000 1.142 49 T CB -0.144 68.710 68.868 -0.023 0.000 0.868 49 T HN 0.438 nan 8.240 nan 0.000 0.435 50 T N 2.802 117.349 114.554 -0.011 0.000 2.770 50 T HA 0.484 4.834 4.350 -0.000 0.000 0.297 50 T C 0.084 174.751 174.700 -0.056 0.000 0.997 50 T CA -0.694 61.395 62.100 -0.019 0.000 0.949 50 T CB 1.162 70.026 68.868 -0.007 0.000 0.941 50 T HN 0.289 nan 8.240 nan 0.000 0.457 51 R N 1.726 122.141 120.500 -0.141 0.000 2.944 51 R HA 0.161 4.501 4.340 -0.000 0.000 0.279 51 R C -0.122 175.945 176.300 -0.388 0.000 1.048 51 R CA -0.340 55.531 56.100 -0.382 0.000 1.196 51 R CB -0.091 29.747 30.300 -0.769 0.000 1.134 51 R HN 0.831 nan 8.270 nan 0.000 0.525 52 H N -0.759 118.345 119.070 0.056 0.000 2.686 52 H HA -0.171 4.385 4.556 -0.000 0.000 0.294 52 H C -0.621 174.735 175.328 0.046 0.000 0.852 52 H CA 0.558 56.633 56.048 0.046 0.000 0.949 52 H CB -1.154 28.634 29.762 0.044 0.000 1.575 52 H HN 0.519 nan 8.280 nan 0.000 0.310 53 I N 1.383 122.024 120.570 0.118 0.000 2.785 53 I HA 0.471 4.641 4.170 -0.000 0.000 0.277 53 I C -0.119 176.041 176.117 0.071 0.000 1.591 53 I CA 0.640 61.994 61.300 0.089 0.000 1.150 53 I CB 0.518 38.558 38.000 0.068 0.000 1.550 53 I HN 0.835 nan 8.210 nan 0.000 0.414 54 G N 3.584 112.430 108.800 0.077 0.000 2.364 54 G HA2 0.568 4.528 3.960 -0.000 0.000 0.286 54 G HA3 0.568 4.528 3.960 -0.000 0.000 0.286 54 G C 0.360 175.311 174.900 0.084 0.000 1.241 54 G CA 0.076 45.219 45.100 0.071 0.000 0.887 54 G HN 1.572 nan 8.290 nan 0.000 0.484 55 G N -0.264 108.585 108.800 0.082 0.000 2.692 55 G HA2 0.359 4.319 3.960 -0.000 0.000 0.339 55 G HA3 0.359 4.319 3.960 -0.000 0.000 0.339 55 G C 1.961 176.937 174.900 0.126 0.000 1.226 55 G CA 2.373 47.533 45.100 0.101 0.000 0.979 55 G HN 2.986 nan 8.290 nan 0.000 0.549 56 G N -1.544 107.353 108.800 0.162 0.000 2.894 56 G HA2 0.144 4.104 3.960 -0.000 0.000 0.247 56 G HA3 0.144 4.104 3.960 -0.000 0.000 0.247 56 G C 0.137 175.181 174.900 0.240 0.000 1.442 56 G CA 1.091 46.313 45.100 0.203 0.000 0.897 56 G HN 2.162 nan 8.290 nan 0.000 0.550 57 H N 0.293 119.431 119.070 0.115 0.000 2.127 57 H HA 0.502 5.058 4.556 -0.000 0.000 0.273 57 H C 1.913 177.278 175.328 0.061 0.000 1.686 57 H CA 0.904 56.994 56.048 0.070 0.000 1.464 57 H CB 0.321 30.108 29.762 0.041 0.000 1.739 57 H HN 0.544 nan 8.280 nan 0.000 0.687 58 K N -0.210 119.880 120.400 -0.517 0.000 2.078 58 K HA 0.085 4.405 4.320 -0.000 0.000 0.203 58 K C -0.472 176.024 176.600 -0.173 0.000 1.043 58 K CA 0.876 56.955 56.287 -0.347 0.000 0.960 58 K CB -0.047 32.161 32.500 -0.487 0.000 0.761 58 K HN 0.677 nan 8.250 nan 0.000 0.448 59 Q N -0.866 118.823 119.800 -0.185 0.000 3.072 59 Q HA -0.183 4.157 4.340 -0.000 0.000 0.063 59 Q C -1.547 174.455 176.000 0.004 0.000 1.624 59 Q CA 0.566 56.356 55.803 -0.022 0.000 0.332 59 Q CB -0.752 28.014 28.738 0.048 0.000 0.594 59 Q HN 0.450 nan 8.270 nan 0.000 0.321 60 A N 4.392 127.228 122.820 0.027 0.000 2.340 60 A HA 0.487 4.807 4.320 -0.000 0.000 0.297 60 A C -1.136 176.502 177.584 0.090 0.000 1.195 60 A CA -0.464 51.607 52.037 0.057 0.000 0.769 60 A CB 0.618 19.637 19.000 0.031 0.000 1.163 60 A HN 0.570 nan 8.150 nan 0.000 0.472 61 Y N 2.533 122.839 120.300 0.010 0.000 2.702 61 Y HA 0.153 4.703 4.550 -0.000 0.000 0.336 61 Y C 1.141 177.053 175.900 0.019 0.000 1.235 61 Y CA 1.012 59.121 58.100 0.014 0.000 1.492 61 Y CB 0.480 38.954 38.460 0.023 0.000 1.308 61 Y HN 0.882 nan 8.280 nan 0.000 0.589 62 R N 2.718 122.888 120.500 -0.550 0.000 1.511 62 R HA 0.316 4.656 4.340 -0.000 0.000 0.111 62 R C 0.265 176.466 176.300 -0.164 0.000 1.705 62 R CA 0.627 56.544 56.100 -0.304 0.000 1.912 62 R CB -0.055 29.937 30.300 -0.513 0.000 1.115 62 R HN 0.731 nan 8.270 nan 0.000 0.582 63 I N -2.813 117.657 120.570 -0.165 0.000 4.272 63 I HA 0.025 4.195 4.170 -0.000 0.000 0.283 63 I C 1.003 177.127 176.117 0.011 0.000 1.104 63 I CA 0.616 61.983 61.300 0.112 0.000 1.336 63 I CB -0.330 37.812 38.000 0.238 0.000 1.833 63 I HN 0.249 nan 8.210 nan 0.000 0.429 64 V N 1.418 121.306 119.914 -0.044 0.000 0.663 64 V HA -0.398 3.722 4.120 -0.000 0.000 0.092 64 V C 0.302 176.240 176.094 -0.259 0.000 1.173 64 V CA 2.457 64.600 62.300 -0.262 0.000 3.186 64 V CB -1.479 29.932 31.823 -0.687 0.000 0.398 64 V HN 0.909 nan 8.190 nan 0.000 0.384 65 D N -1.073 119.082 120.400 -0.408 0.000 3.716 65 D HA -0.081 4.559 4.640 -0.000 0.000 0.220 65 D C -0.537 175.590 176.300 -0.288 0.000 1.213 65 D CA 0.871 54.764 54.000 -0.178 0.000 0.781 65 D CB -1.544 39.230 40.800 -0.044 0.000 0.506 65 D HN 0.587 nan 8.370 nan 0.000 0.222 66 F N 2.536 122.507 119.950 0.034 0.000 2.727 66 F HA 0.350 4.877 4.527 -0.000 0.000 0.302 66 F C 2.229 178.031 175.800 0.004 0.000 1.097 66 F CA -0.325 57.678 58.000 0.004 0.000 1.330 66 F CB 0.045 39.041 39.000 -0.008 0.000 1.084 66 F HN 0.210 nan 8.300 nan 0.000 0.578 67 K N 0.250 120.754 120.400 0.172 0.000 2.076 67 K HA 0.041 4.361 4.320 -0.000 0.000 0.204 67 K C 0.475 177.117 176.600 0.070 0.000 1.051 67 K CA 0.370 56.720 56.287 0.106 0.000 0.949 67 K CB 0.094 32.643 32.500 0.082 0.000 0.726 67 K HN -0.173 nan 8.250 nan 0.000 0.443 68 R N 1.438 121.973 120.500 0.058 0.000 3.267 68 R HA -0.161 4.179 4.340 -0.000 0.000 0.254 68 R C -0.636 175.696 176.300 0.053 0.000 0.993 68 R CA 0.288 56.425 56.100 0.061 0.000 0.670 68 R CB -2.609 27.727 30.300 0.060 0.000 1.125 68 R HN 0.326 nan 8.270 nan 0.000 0.434 69 N N 1.126 119.843 118.700 0.028 0.000 2.483 69 N HA 0.144 4.884 4.740 -0.000 0.000 0.278 69 N C 0.104 175.612 175.510 -0.003 0.000 1.355 69 N CA -0.049 53.007 53.050 0.011 0.000 0.896 69 N CB -0.009 38.474 38.487 -0.007 0.000 1.100 69 N HN 0.230 nan 8.380 nan 0.000 0.460 70 K N 0.556 120.929 120.400 -0.045 0.000 4.418 70 K HA -0.190 4.130 4.320 -0.000 0.000 0.285 70 K C -1.352 175.257 176.600 0.014 0.000 0.874 70 K CA 0.298 56.536 56.287 -0.082 0.000 0.844 70 K CB -1.272 31.061 32.500 -0.280 0.000 1.691 70 K HN 0.390 nan 8.250 nan 0.000 0.433 71 D N 0.353 120.770 120.400 0.028 0.000 2.387 71 D HA 0.367 5.007 4.640 -0.000 0.000 0.251 71 D C 1.519 177.852 176.300 0.056 0.000 1.141 71 D CA 0.686 54.720 54.000 0.056 0.000 0.987 71 D CB 0.723 41.544 40.800 0.036 0.000 1.116 71 D HN 0.513 nan 8.370 nan 0.000 0.491 72 G N -0.382 108.452 108.800 0.057 0.000 2.257 72 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.267 72 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.267 72 G C 0.251 175.189 174.900 0.064 0.000 0.984 72 G CA 0.157 45.285 45.100 0.046 0.000 0.626 72 G HN 0.412 nan 8.290 nan 0.000 0.540 73 I N 2.863 123.501 120.570 0.113 0.000 2.321 73 I HA 0.357 4.527 4.170 -0.000 0.000 0.291 73 I C -1.452 174.778 176.117 0.188 0.000 0.998 73 I CA -2.861 58.541 61.300 0.171 0.000 1.227 73 I CB 0.844 38.983 38.000 0.232 0.000 1.368 73 I HN -0.025 nan 8.210 nan 0.000 0.466 74 P HA 0.556 nan 4.420 nan 0.000 0.289 74 P C -0.909 176.262 177.300 -0.214 0.000 1.299 74 P CA -0.287 62.777 63.100 -0.060 0.000 0.766 74 P CB 1.746 33.422 31.700 -0.040 0.000 1.226 75 A N -1.250 121.396 122.820 -0.290 0.000 2.581 75 A HA 0.517 4.837 4.320 -0.000 0.000 0.294 75 A C -1.295 176.142 177.584 -0.246 0.000 1.035 75 A CA -0.488 51.322 52.037 -0.378 0.000 0.684 75 A CB 0.834 19.300 19.000 -0.890 0.000 1.282 75 A HN 0.338 nan 8.150 nan 0.000 0.417 76 V N 0.321 120.121 119.914 -0.189 0.000 2.376 76 V HA 0.649 4.769 4.120 -0.000 0.000 0.287 76 V C 0.431 176.449 176.094 -0.126 0.000 1.015 76 V CA -0.421 61.800 62.300 -0.132 0.000 0.834 76 V CB 0.652 32.419 31.823 -0.093 0.000 1.001 76 V HN 1.873 nan 8.190 nan 0.000 0.428 77 V N 1.665 121.513 119.914 -0.111 0.000 2.691 77 V HA 0.005 4.125 4.120 -0.000 0.000 0.262 77 V C 1.435 177.482 176.094 -0.077 0.000 0.954 77 V CA 0.603 62.850 62.300 -0.088 0.000 1.171 77 V CB -1.394 30.395 31.823 -0.057 0.000 0.957 77 V HN 0.996 nan 8.190 nan 0.000 0.466 78 E N 3.987 124.126 120.200 -0.101 0.000 2.097 78 E HA -0.166 4.184 4.350 -0.000 0.000 0.196 78 E C 1.079 177.640 176.600 -0.066 0.000 1.000 78 E CA 2.138 58.480 56.400 -0.097 0.000 0.804 78 E CB 0.148 29.759 29.700 -0.149 0.000 0.740 78 E HN 1.014 nan 8.360 nan 0.000 0.454 79 R N -1.437 119.027 120.500 -0.060 0.000 2.756 79 R HA 0.476 4.816 4.340 -0.000 0.000 0.273 79 R C -1.558 174.746 176.300 0.006 0.000 1.030 79 R CA -0.764 55.323 56.100 -0.021 0.000 0.887 79 R CB 0.664 30.937 30.300 -0.046 0.000 1.274 79 R HN -0.115 nan 8.270 nan 0.000 0.461 80 L N 1.422 122.671 121.223 0.043 0.000 2.319 80 L HA 0.492 4.832 4.340 -0.000 0.000 0.281 80 L C -0.366 176.562 176.870 0.096 0.000 1.005 80 L CA -0.550 54.325 54.840 0.059 0.000 0.828 80 L CB 1.825 43.918 42.059 0.056 0.000 1.227 80 L HN 0.613 nan 8.230 nan 0.000 0.415 81 E N 1.554 121.807 120.200 0.088 0.000 2.232 81 E HA 0.262 4.612 4.350 -0.000 0.000 0.265 81 E C -1.482 175.179 176.600 0.102 0.000 1.001 81 E CA -0.823 55.648 56.400 0.119 0.000 0.870 81 E CB 2.542 32.300 29.700 0.096 0.000 1.175 81 E HN 0.334 nan 8.360 nan 0.000 0.407 82 Y N 1.231 121.541 120.300 0.017 0.000 2.310 82 Y HA 0.212 4.762 4.550 -0.000 0.000 0.326 82 Y C -0.683 175.181 175.900 -0.061 0.000 1.151 82 Y CA -0.144 57.953 58.100 -0.005 0.000 1.195 82 Y CB 1.062 39.537 38.460 0.025 0.000 1.210 82 Y HN 0.299 nan 8.280 nan 0.000 0.483 83 D N 6.783 126.822 120.400 -0.603 0.000 2.788 83 D HA 0.307 4.947 4.640 -0.000 0.000 0.247 83 D C -2.437 173.558 176.300 -0.509 0.000 1.236 83 D CA -2.112 51.632 54.000 -0.427 0.000 0.898 83 D CB 2.699 43.288 40.800 -0.350 0.000 1.401 83 D HN 0.323 nan 8.370 nan 0.000 0.549 84 P HA 0.049 nan 4.420 nan 0.000 0.216 84 P C 0.636 177.907 177.300 -0.048 0.000 1.156 84 P CA 0.694 63.759 63.100 -0.058 0.000 0.855 84 P CB 0.374 32.145 31.700 0.119 0.000 0.786 85 N N -0.228 118.447 118.700 -0.041 0.000 2.503 85 N HA -0.149 4.591 4.740 -0.000 0.000 0.189 85 N C 0.771 176.284 175.510 0.004 0.000 1.048 85 N CA 0.803 53.867 53.050 0.023 0.000 0.905 85 N CB -0.399 38.115 38.487 0.045 0.000 0.951 85 N HN 0.320 nan 8.380 nan 0.000 0.446 86 R N -1.779 118.676 120.500 -0.074 0.000 2.764 86 R HA 0.394 4.734 4.340 -0.000 0.000 0.270 86 R C -0.013 176.191 176.300 -0.161 0.000 1.014 86 R CA -0.530 55.525 56.100 -0.075 0.000 0.904 86 R CB 0.839 31.115 30.300 -0.039 0.000 1.236 86 R HN -0.007 nan 8.270 nan 0.000 0.466 87 S N -0.155 115.436 115.700 -0.182 0.000 2.470 87 S HA 0.128 4.598 4.470 -0.000 0.000 0.225 87 S C 1.264 175.679 174.600 -0.309 0.000 1.006 87 S CA 0.144 58.129 58.200 -0.360 0.000 0.934 87 S CB -0.061 62.855 63.200 -0.473 0.000 0.778 87 S HN 0.752 nan 8.310 nan 0.000 0.517 88 A N 2.112 124.830 122.820 -0.170 0.000 2.251 88 A HA 0.393 4.713 4.320 -0.000 0.000 0.277 88 A C 0.301 177.805 177.584 -0.133 0.000 1.313 88 A CA -0.313 51.664 52.037 -0.099 0.000 0.813 88 A CB -0.195 18.795 19.000 -0.018 0.000 1.210 88 A HN 0.544 nan 8.150 nan 0.000 0.509 89 N N -0.325 118.326 118.700 -0.082 0.000 2.617 89 N HA 0.279 5.019 4.740 -0.000 0.000 0.263 89 N C -0.892 174.571 175.510 -0.078 0.000 1.074 89 N CA -0.635 52.360 53.050 -0.092 0.000 0.841 89 N CB 0.469 38.936 38.487 -0.032 0.000 1.221 89 N HN 0.481 nan 8.380 nan 0.000 0.529 90 I N 2.281 122.763 120.570 -0.146 0.000 3.003 90 I HA 0.028 4.198 4.170 -0.000 0.000 0.294 90 I C 0.466 176.556 176.117 -0.045 0.000 1.237 90 I CA 0.761 61.962 61.300 -0.166 0.000 1.417 90 I CB 0.621 38.380 38.000 -0.402 0.000 1.340 90 I HN 0.553 nan 8.210 nan 0.000 0.594 91 A N 6.535 129.385 122.820 0.051 0.000 2.465 91 A HA 0.503 4.823 4.320 -0.000 0.000 0.292 91 A C -0.638 177.055 177.584 0.182 0.000 1.041 91 A CA -0.566 51.534 52.037 0.104 0.000 0.718 91 A CB 1.041 20.067 19.000 0.043 0.000 1.266 91 A HN 0.518 nan 8.150 nan 0.000 0.403 92 L N 2.150 123.449 121.223 0.127 0.000 2.348 92 L HA 0.493 4.833 4.340 -0.000 0.000 0.200 92 L C 1.343 178.158 176.870 -0.092 0.000 1.154 92 L CA 1.634 56.433 54.840 -0.067 0.000 0.856 92 L CB 0.958 42.900 42.059 -0.195 0.000 1.297 92 L HN 1.123 nan 8.230 nan 0.000 0.550 93 V N -1.059 118.758 119.914 -0.163 0.000 3.264 93 V HA 0.191 4.311 4.120 -0.000 0.000 0.212 93 V C -0.736 175.252 176.094 -0.176 0.000 1.617 93 V CA 0.302 62.508 62.300 -0.157 0.000 1.064 93 V CB -0.078 31.656 31.823 -0.149 0.000 1.059 93 V HN 0.890 nan 8.190 nan 0.000 0.482 94 L N 1.751 122.894 121.223 -0.133 0.000 3.121 94 L HA -0.183 4.157 4.340 -0.000 0.000 0.581 94 L C -1.153 175.696 176.870 -0.035 0.000 1.002 94 L CA 0.824 55.615 54.840 -0.081 0.000 1.291 94 L CB -1.140 40.834 42.059 -0.141 0.000 1.409 94 L HN 0.447 nan 8.230 nan 0.000 0.691 95 Y N 4.963 125.209 120.300 -0.089 0.000 2.299 95 Y HA 0.325 4.875 4.550 -0.000 0.000 0.335 95 Y C 1.622 177.491 175.900 -0.051 0.000 1.287 95 Y CA -0.361 57.703 58.100 -0.059 0.000 1.424 95 Y CB 0.500 38.932 38.460 -0.047 0.000 1.326 95 Y HN 0.476 nan 8.280 nan 0.000 0.567 96 K N 0.539 121.000 120.400 0.102 0.000 2.555 96 K HA -0.106 4.214 4.320 -0.000 0.000 0.193 96 K C 0.820 177.456 176.600 0.060 0.000 1.032 96 K CA 0.728 57.044 56.287 0.049 0.000 1.004 96 K CB -0.203 32.312 32.500 0.025 0.000 0.804 96 K HN 0.643 nan 8.250 nan 0.000 0.496 97 D N -0.137 120.323 120.400 0.099 0.000 2.347 97 D HA -0.038 4.602 4.640 -0.000 0.000 0.213 97 D C 1.173 177.490 176.300 0.030 0.000 0.985 97 D CA 1.037 55.068 54.000 0.052 0.000 0.879 97 D CB 0.430 41.248 40.800 0.030 0.000 0.919 97 D HN 0.331 nan 8.370 nan 0.000 0.526 98 G N 0.636 109.459 108.800 0.040 0.000 2.259 98 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.217 98 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.217 98 G C 0.260 175.170 174.900 0.016 0.000 1.001 98 G CA 0.206 45.317 45.100 0.019 0.000 0.627 98 G HN 0.489 nan 8.290 nan 0.000 0.501 99 E N 1.479 121.690 120.200 0.019 0.000 2.266 99 E HA 0.583 4.933 4.350 -0.000 0.000 0.277 99 E C 0.357 176.975 176.600 0.030 0.000 1.018 99 E CA -0.930 55.473 56.400 0.004 0.000 0.840 99 E CB 0.518 30.189 29.700 -0.048 0.000 1.082 99 E HN 0.525 nan 8.360 nan 0.000 0.395 100 R N 3.728 124.212 120.500 -0.028 0.000 2.670 100 R HA 0.603 4.943 4.340 -0.000 0.000 0.289 100 R C -0.367 175.869 176.300 -0.107 0.000 0.965 100 R CA -0.865 55.177 56.100 -0.097 0.000 0.899 100 R CB 1.978 32.054 30.300 -0.373 0.000 1.173 100 R HN 0.528 nan 8.270 nan 0.000 0.456 101 R N 0.787 121.244 120.500 -0.071 0.000 3.150 101 R HA 0.482 4.822 4.340 -0.000 0.000 0.236 101 R C -0.954 175.230 176.300 -0.194 0.000 1.469 101 R CA -0.867 55.177 56.100 -0.094 0.000 1.045 101 R CB 1.039 31.363 30.300 0.039 0.000 1.481 101 R HN 0.410 nan 8.270 nan 0.000 0.506 102 Y N -0.101 120.185 120.300 -0.023 0.000 2.587 102 Y HA 0.638 5.188 4.550 -0.000 0.000 0.337 102 Y C -0.150 175.680 175.900 -0.117 0.000 1.065 102 Y CA -0.799 57.254 58.100 -0.079 0.000 1.126 102 Y CB 1.501 39.895 38.460 -0.110 0.000 1.279 102 Y HN 0.272 nan 8.280 nan 0.000 0.489 103 I N 1.348 121.975 120.570 0.094 0.000 2.841 103 I HA 0.097 4.267 4.170 -0.000 0.000 0.298 103 I C -0.237 175.853 176.117 -0.045 0.000 1.304 103 I CA -0.710 60.574 61.300 -0.026 0.000 1.019 103 I CB 2.226 40.231 38.000 0.008 0.000 1.282 103 I HN 0.375 nan 8.210 nan 0.000 0.432 104 L N 4.402 125.584 121.223 -0.069 0.000 2.261 104 L HA 0.051 4.391 4.340 -0.000 0.000 0.216 104 L C 1.077 177.978 176.870 0.052 0.000 1.114 104 L CA 1.518 56.351 54.840 -0.012 0.000 0.777 104 L CB -0.889 41.198 42.059 0.046 0.000 0.910 104 L HN 0.853 nan 8.230 nan 0.000 0.440 105 A N -1.226 121.641 122.820 0.078 0.000 1.554 105 A HA -0.096 4.224 4.320 -0.000 0.000 0.210 105 A C -2.087 175.549 177.584 0.087 0.000 1.250 105 A CA -0.105 51.974 52.037 0.070 0.000 0.617 105 A CB -1.616 17.404 19.000 0.033 0.000 1.224 105 A HN 0.201 nan 8.150 nan 0.000 0.190 106 P HA 0.250 nan 4.420 nan 0.000 0.297 106 P C 1.070 178.332 177.300 -0.064 0.000 1.303 106 P CA -0.270 62.783 63.100 -0.078 0.000 0.753 106 P CB 0.656 32.251 31.700 -0.175 0.000 1.281 107 K N 0.320 120.658 120.400 -0.103 0.000 2.015 107 K HA -0.147 4.173 4.320 -0.000 0.000 0.220 107 K C 1.700 178.280 176.600 -0.032 0.000 1.055 107 K CA 2.340 58.594 56.287 -0.055 0.000 0.951 107 K CB -1.541 30.919 32.500 -0.066 0.000 0.725 107 K HN 0.653 nan 8.250 nan 0.000 0.449 108 G N 1.039 109.817 108.800 -0.037 0.000 3.353 108 G HA2 0.154 4.114 3.960 -0.000 0.000 0.247 108 G HA3 0.154 4.114 3.960 -0.000 0.000 0.247 108 G C 0.496 175.387 174.900 -0.015 0.000 1.025 108 G CA -0.121 44.966 45.100 -0.023 0.000 1.863 108 G HN 0.462 nan 8.290 nan 0.000 0.635 109 L N -1.393 119.826 121.223 -0.007 0.000 2.798 109 L HA 0.354 4.694 4.340 -0.000 0.000 0.254 109 L C 0.980 177.851 176.870 0.002 0.000 1.176 109 L CA -0.372 54.468 54.840 0.001 0.000 0.991 109 L CB -0.245 41.821 42.059 0.011 0.000 1.225 109 L HN 0.017 nan 8.230 nan 0.000 0.420 110 K N 2.141 122.538 120.400 -0.004 0.000 2.472 110 K HA 0.262 4.582 4.320 -0.000 0.000 0.280 110 K C 0.389 176.985 176.600 -0.008 0.000 1.028 110 K CA 0.276 56.561 56.287 -0.004 0.000 1.045 110 K CB 0.612 33.107 32.500 -0.008 0.000 0.902 110 K HN 0.490 nan 8.250 nan 0.000 0.478 111 A N 2.985 125.803 122.820 -0.003 0.000 2.407 111 A HA 0.441 4.761 4.320 -0.000 0.000 0.248 111 A C 1.147 178.721 177.584 -0.017 0.000 1.082 111 A CA 0.504 52.536 52.037 -0.009 0.000 0.785 111 A CB 0.143 19.144 19.000 0.003 0.000 1.020 111 A HN 1.068 nan 8.150 nan 0.000 0.489 112 G N 1.223 110.006 108.800 -0.028 0.000 2.195 112 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.246 112 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.246 112 G C 0.015 174.892 174.900 -0.038 0.000 0.984 112 G CA 0.390 45.471 45.100 -0.032 0.000 0.633 112 G HN 0.817 nan 8.290 nan 0.000 0.525 113 D N 0.795 121.172 120.400 -0.039 0.000 2.371 113 D HA 0.484 5.124 4.640 -0.000 0.000 0.242 113 D C 0.761 177.024 176.300 -0.061 0.000 1.218 113 D CA 0.342 54.317 54.000 -0.043 0.000 0.945 113 D CB 0.412 41.190 40.800 -0.036 0.000 1.137 113 D HN 0.361 nan 8.370 nan 0.000 0.464 114 Q N 0.220 119.984 119.800 -0.061 0.000 2.337 114 Q HA 0.619 4.959 4.340 -0.000 0.000 0.266 114 Q C -0.292 175.658 176.000 -0.083 0.000 1.023 114 Q CA -0.668 55.087 55.803 -0.081 0.000 0.829 114 Q CB 2.451 31.149 28.738 -0.065 0.000 1.306 114 Q HN 0.487 nan 8.270 nan 0.000 0.449 115 I N -1.934 118.564 120.570 -0.121 0.000 3.174 115 I HA 0.702 4.872 4.170 -0.000 0.000 0.313 115 I C -1.140 174.899 176.117 -0.129 0.000 1.155 115 I CA -0.903 60.332 61.300 -0.107 0.000 0.977 115 I CB 2.749 40.684 38.000 -0.107 0.000 1.248 115 I HN 0.583 nan 8.210 nan 0.000 0.453 116 Q N 1.292 121.050 119.800 -0.071 0.000 2.776 116 Q HA 0.515 4.855 4.340 -0.000 0.000 0.289 116 Q C -1.997 174.016 176.000 0.021 0.000 0.912 116 Q CA -0.560 55.227 55.803 -0.027 0.000 0.789 116 Q CB 2.323 31.053 28.738 -0.012 0.000 1.498 116 Q HN 1.050 nan 8.270 nan 0.000 0.408 117 S N -0.114 115.624 115.700 0.063 0.000 2.627 117 S HA 1.039 5.509 4.470 -0.000 0.000 0.283 117 S C -0.247 174.384 174.600 0.052 0.000 1.127 117 S CA -0.024 58.212 58.200 0.059 0.000 0.863 117 S CB 2.175 65.421 63.200 0.077 0.000 1.121 117 S HN 1.305 nan 8.310 nan 0.000 0.479 118 G N -0.139 108.684 108.800 0.038 0.000 2.333 118 G HA2 0.265 4.225 3.960 -0.000 0.000 0.330 118 G HA3 0.265 4.225 3.960 -0.000 0.000 0.330 118 G C 0.070 174.982 174.900 0.020 0.000 1.465 118 G CA -0.282 44.835 45.100 0.029 0.000 0.996 118 G HN 1.312 nan 8.290 nan 0.000 0.655 119 V N 0.799 120.721 119.914 0.014 0.000 2.250 119 V HA -0.233 3.887 4.120 -0.000 0.000 0.253 119 V C 2.852 178.952 176.094 0.010 0.000 1.065 119 V CA 3.262 65.568 62.300 0.010 0.000 1.039 119 V CB -0.827 31.000 31.823 0.007 0.000 0.647 119 V HN 0.963 nan 8.190 nan 0.000 0.446 120 D N 0.934 121.341 120.400 0.010 0.000 2.077 120 D HA 0.032 4.672 4.640 -0.000 0.000 0.197 120 D C 1.453 177.759 176.300 0.010 0.000 0.983 120 D CA 1.248 55.253 54.000 0.009 0.000 0.841 120 D CB -0.981 39.824 40.800 0.008 0.000 0.992 120 D HN 0.694 nan 8.370 nan 0.000 0.450 121 A N 0.914 123.741 122.820 0.013 0.000 5.668 121 A HA 0.158 4.478 4.320 -0.000 0.000 0.317 121 A C 0.569 178.157 177.584 0.007 0.000 1.826 121 A CA 2.399 54.443 52.037 0.012 0.000 0.735 121 A CB -1.531 17.480 19.000 0.017 0.000 1.336 121 A HN 1.720 nan 8.150 nan 0.000 0.396 122 A N -2.209 120.615 122.820 0.007 0.000 2.508 122 A HA 0.571 4.891 4.320 -0.000 0.000 0.297 122 A C -0.285 177.302 177.584 0.004 0.000 1.036 122 A CA 0.297 52.336 52.037 0.003 0.000 0.957 122 A CB 0.020 19.019 19.000 -0.001 0.000 1.428 122 A HN 2.441 nan 8.150 nan 0.000 0.393 123 I N 2.330 122.903 120.570 0.005 0.000 3.022 123 I HA 0.234 4.404 4.170 -0.000 0.000 0.290 123 I C -0.022 176.096 176.117 0.001 0.000 1.212 123 I CA 1.316 62.619 61.300 0.005 0.000 1.377 123 I CB -0.250 37.752 38.000 0.003 0.000 1.417 123 I HN 0.614 nan 8.210 nan 0.000 0.540 124 K N 8.553 128.956 120.400 0.004 0.000 2.589 124 K HA 0.440 4.760 4.320 -0.000 0.000 0.265 124 K C -2.956 173.646 176.600 0.004 0.000 0.935 124 K CA -1.465 54.820 56.287 -0.002 0.000 0.850 124 K CB 2.030 34.526 32.500 -0.007 0.000 1.372 124 K HN 0.233 nan 8.250 nan 0.000 0.420 125 P HA 0.042 nan 4.420 nan 0.000 0.263 125 P C 0.468 177.773 177.300 0.008 0.000 1.195 125 P CA 1.377 64.474 63.100 -0.005 0.000 0.762 125 P CB 0.725 32.404 31.700 -0.034 0.000 0.799 126 G N 2.833 111.660 108.800 0.045 0.000 2.213 126 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.226 126 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.226 126 G C 0.024 174.945 174.900 0.034 0.000 0.992 126 G CA -0.435 44.692 45.100 0.045 0.000 0.632 126 G HN 0.553 nan 8.290 nan 0.000 0.511 127 N N 1.821 120.541 118.700 0.035 0.000 2.457 127 N HA 0.552 5.292 4.740 -0.000 0.000 0.250 127 N C 0.224 175.761 175.510 0.046 0.000 0.982 127 N CA 0.098 53.164 53.050 0.027 0.000 0.941 127 N CB 1.274 39.769 38.487 0.013 0.000 1.120 127 N HN 0.203 nan 8.380 nan 0.000 0.505 128 T N 2.013 116.597 114.554 0.049 0.000 2.856 128 T HA 0.419 4.769 4.350 -0.000 0.000 0.306 128 T C 0.130 174.856 174.700 0.042 0.000 1.062 128 T CA 0.112 62.243 62.100 0.052 0.000 1.083 128 T CB 0.298 69.198 68.868 0.053 0.000 0.984 128 T HN 0.263 nan 8.240 nan 0.000 0.542 129 L N 2.382 123.628 121.223 0.038 0.000 2.700 129 L HA 0.315 4.654 4.340 -0.000 0.000 0.255 129 L C -2.554 174.330 176.870 0.022 0.000 0.933 129 L CA -1.839 53.019 54.840 0.028 0.000 0.920 129 L CB 2.887 44.962 42.059 0.026 0.000 1.472 129 L HN 0.425 nan 8.230 nan 0.000 0.426 130 P HA 0.163 nan 4.420 nan 0.000 0.276 130 P C 0.579 177.880 177.300 0.001 0.000 1.253 130 P CA -0.304 62.798 63.100 0.004 0.000 0.766 130 P CB 1.033 32.731 31.700 -0.002 0.000 0.845 131 M N 2.359 121.959 119.600 -0.001 0.000 2.327 131 M HA -0.247 4.233 4.480 -0.000 0.000 0.258 131 M C 2.081 178.377 176.300 -0.006 0.000 1.079 131 M CA 1.825 57.124 55.300 -0.000 0.000 1.056 131 M CB -0.562 32.035 32.600 -0.004 0.000 1.387 131 M HN 0.283 nan 8.290 nan 0.000 0.423 132 R N 0.786 121.278 120.500 -0.014 0.000 2.193 132 R HA -0.123 4.217 4.340 -0.000 0.000 0.229 132 R C 1.181 177.478 176.300 -0.005 0.000 1.110 132 R CA 1.684 57.775 56.100 -0.015 0.000 0.988 132 R CB -0.168 30.119 30.300 -0.021 0.000 0.871 132 R HN 0.418 nan 8.270 nan 0.000 0.458 133 N N -0.062 118.637 118.700 -0.001 0.000 2.545 133 N HA 0.070 4.810 4.740 -0.000 0.000 0.190 133 N C 0.449 175.962 175.510 0.005 0.000 1.043 133 N CA 0.555 53.606 53.050 0.002 0.000 0.879 133 N CB -0.453 38.036 38.487 0.004 0.000 1.210 133 N HN 0.304 nan 8.380 nan 0.000 0.437 134 I N 1.055 121.629 120.570 0.008 0.000 3.003 134 I HA 0.100 4.270 4.170 -0.000 0.000 0.294 134 I C -1.945 174.177 176.117 0.008 0.000 1.237 134 I CA -1.068 60.239 61.300 0.011 0.000 1.417 134 I CB -0.128 37.882 38.000 0.017 0.000 1.340 134 I HN -0.032 nan 8.210 nan 0.000 0.594 135 P HA 0.113 nan 4.420 nan 0.000 0.323 135 P C -0.871 176.434 177.300 0.007 0.000 1.374 135 P CA -0.078 63.025 63.100 0.005 0.000 0.798 135 P CB 0.176 31.877 31.700 0.003 0.000 1.763 136 V N -2.577 117.341 119.914 0.006 0.000 2.962 136 V HA 0.554 4.674 4.120 -0.000 0.000 0.313 136 V C 0.951 177.049 176.094 0.006 0.000 1.099 136 V CA 0.042 62.347 62.300 0.008 0.000 0.971 136 V CB 0.774 32.601 31.823 0.008 0.000 1.028 136 V HN 0.852 nan 8.190 nan 0.000 0.430 137 G N 2.563 111.369 108.800 0.010 0.000 2.200 137 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.268 137 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.268 137 G C 0.433 175.331 174.900 -0.003 0.000 0.986 137 G CA 0.636 45.740 45.100 0.007 0.000 0.677 137 G HN 0.784 nan 8.290 nan 0.000 0.532 138 S N -0.026 115.675 115.700 0.002 0.000 2.573 138 S HA 0.355 4.825 4.470 -0.000 0.000 0.277 138 S C 1.950 176.544 174.600 -0.010 0.000 1.346 138 S CA 0.471 58.667 58.200 -0.006 0.000 1.034 138 S CB 1.180 64.384 63.200 0.006 0.000 0.879 138 S HN 0.946 nan 8.310 nan 0.000 0.528 139 T N -0.454 114.077 114.554 -0.040 0.000 2.977 139 T HA -0.014 4.336 4.350 -0.000 0.000 0.271 139 T C 1.120 175.836 174.700 0.027 0.000 1.105 139 T CA 0.675 62.731 62.100 -0.072 0.000 1.116 139 T CB -0.873 67.913 68.868 -0.137 0.000 0.878 139 T HN 0.523 nan 8.240 nan 0.000 0.509 140 V N 0.684 120.628 119.914 0.051 0.000 0.691 140 V HA -0.287 3.833 4.120 -0.000 0.000 0.092 140 V C 0.719 176.930 176.094 0.196 0.000 0.769 140 V CA 1.576 63.941 62.300 0.108 0.000 3.097 140 V CB -1.568 30.323 31.823 0.113 0.000 0.182 140 V HN 1.068 nan 8.190 nan 0.000 0.065 141 H N -0.955 118.165 119.070 0.084 0.000 3.432 141 H HA 0.117 4.673 4.556 -0.000 0.000 0.256 141 H C -0.012 175.369 175.328 0.089 0.000 1.581 141 H CA -0.108 55.998 56.048 0.095 0.000 1.318 141 H CB -0.005 29.802 29.762 0.074 0.000 1.832 141 H HN 0.902 nan 8.280 nan 0.000 0.896 142 N N 2.291 120.887 118.700 -0.174 0.000 2.383 142 N HA 0.065 4.805 4.740 -0.000 0.000 0.295 142 N C -0.632 174.864 175.510 -0.024 0.000 1.281 142 N CA 0.329 53.283 53.050 -0.160 0.000 1.048 142 N CB -0.144 38.158 38.487 -0.309 0.000 1.455 142 N HN 0.408 nan 8.380 nan 0.000 0.488 143 V N 1.925 121.855 119.914 0.027 0.000 3.376 143 V HA 0.098 4.218 4.120 -0.000 0.000 0.303 143 V C 0.825 176.928 176.094 0.016 0.000 1.100 143 V CA -0.230 62.089 62.300 0.031 0.000 1.126 143 V CB 0.695 32.543 31.823 0.041 0.000 1.085 143 V HN 0.671 nan 8.190 nan 0.000 0.480 144 E N 1.299 121.507 120.200 0.014 0.000 2.220 144 E HA 0.276 4.626 4.350 -0.000 0.000 0.256 144 E C 0.474 177.079 176.600 0.007 0.000 0.881 144 E CA -0.676 55.730 56.400 0.009 0.000 0.766 144 E CB 1.076 30.783 29.700 0.013 0.000 1.187 144 E HN 0.581 nan 8.360 nan 0.000 0.419 145 M N 2.207 121.814 119.600 0.011 0.000 3.138 145 M HA -0.168 4.312 4.480 -0.000 0.000 0.280 145 M C 0.771 177.089 176.300 0.031 0.000 1.053 145 M CA 1.918 57.236 55.300 0.030 0.000 1.065 145 M CB -1.072 31.544 32.600 0.027 0.000 1.207 145 M HN 0.344 nan 8.290 nan 0.000 0.551 146 K N 1.158 121.574 120.400 0.026 0.000 2.172 146 K HA 0.205 4.525 4.320 -0.000 0.000 0.276 146 K C -2.195 174.404 176.600 -0.001 0.000 1.013 146 K CA -1.815 54.485 56.287 0.021 0.000 0.913 146 K CB 0.984 33.504 32.500 0.032 0.000 1.055 146 K HN 0.067 nan 8.250 nan 0.000 0.461 147 P HA -0.026 nan 4.420 nan 0.000 0.257 147 P C 0.218 177.512 177.300 -0.009 0.000 1.227 147 P CA 0.722 63.806 63.100 -0.026 0.000 0.981 147 P CB 0.139 31.808 31.700 -0.052 0.000 1.044 148 G N 2.967 111.768 108.800 0.001 0.000 2.192 148 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.193 148 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.193 148 G C 0.882 175.791 174.900 0.015 0.000 0.999 148 G CA 0.218 45.323 45.100 0.009 0.000 0.659 148 G HN 0.525 nan 8.290 nan 0.000 0.503 149 K N 0.103 120.511 120.400 0.014 0.000 1.975 149 K HA 0.377 4.697 4.320 -0.000 0.000 0.210 149 K C 1.935 178.551 176.600 0.027 0.000 1.041 149 K CA 2.046 58.342 56.287 0.015 0.000 0.942 149 K CB -0.212 32.292 32.500 0.007 0.000 0.729 149 K HN 0.945 nan 8.250 nan 0.000 0.439 150 G N -1.502 107.317 108.800 0.031 0.000 4.511 150 G HA2 0.168 4.128 3.960 -0.000 0.000 0.220 150 G HA3 0.168 4.128 3.960 -0.000 0.000 0.220 150 G C -0.111 174.828 174.900 0.065 0.000 0.733 150 G CA -0.021 45.120 45.100 0.067 0.000 0.897 150 G HN 0.686 nan 8.290 nan 0.000 0.691 151 G N -0.063 108.747 108.800 0.018 0.000 3.277 151 G HA2 0.071 4.031 3.960 -0.000 0.000 0.684 151 G HA3 0.071 4.031 3.960 -0.000 0.000 0.684 151 G C 0.054 174.905 174.900 -0.081 0.000 0.923 151 G CA 0.402 45.503 45.100 0.001 0.000 0.779 151 G HN 0.755 nan 8.290 nan 0.000 0.508 152 Q N 0.637 120.390 119.800 -0.079 0.000 2.126 152 Q HA 0.326 4.666 4.340 -0.000 0.000 0.233 152 Q C 1.087 177.042 176.000 -0.075 0.000 0.788 152 Q CA -0.131 55.597 55.803 -0.126 0.000 0.968 152 Q CB 0.997 29.671 28.738 -0.106 0.000 1.163 152 Q HN 0.639 nan 8.270 nan 0.000 0.471 153 L N 0.844 122.047 121.223 -0.033 0.000 2.357 153 L HA 0.624 4.964 4.340 -0.000 0.000 0.273 153 L C 0.313 177.188 176.870 0.009 0.000 1.080 153 L CA -0.772 54.065 54.840 -0.006 0.000 0.803 153 L CB 1.070 43.138 42.059 0.016 0.000 1.174 153 L HN 0.179 nan 8.230 nan 0.000 0.443 154 A N 2.409 125.240 122.820 0.018 0.000 2.519 154 A HA -0.222 4.098 4.320 -0.000 0.000 0.297 154 A C 1.221 178.843 177.584 0.064 0.000 1.472 154 A CA 1.139 53.207 52.037 0.052 0.000 0.739 154 A CB -1.239 17.830 19.000 0.115 0.000 1.096 154 A HN 0.934 nan 8.150 nan 0.000 0.414 155 R N -0.087 120.430 120.500 0.029 0.000 2.225 155 R HA 0.185 4.525 4.340 -0.000 0.000 0.194 155 R C 1.500 177.838 176.300 0.062 0.000 0.957 155 R CA 0.914 57.041 56.100 0.046 0.000 1.042 155 R CB 0.184 30.471 30.300 -0.021 0.000 1.004 155 R HN 0.703 nan 8.270 nan 0.000 0.509 156 S N -0.092 115.625 115.700 0.028 0.000 2.617 156 S HA 0.450 4.920 4.470 -0.000 0.000 0.259 156 S C 0.087 174.702 174.600 0.025 0.000 1.301 156 S CA -0.401 57.803 58.200 0.006 0.000 0.984 156 S CB 0.720 63.914 63.200 -0.009 0.000 0.954 156 S HN 0.322 nan 8.310 nan 0.000 0.572 157 A N 0.790 123.600 122.820 -0.016 0.000 2.366 157 A HA 0.523 4.843 4.320 -0.000 0.000 0.249 157 A C 1.581 179.193 177.584 0.045 0.000 1.084 157 A CA 0.201 52.244 52.037 0.010 0.000 0.794 157 A CB -1.108 17.866 19.000 -0.044 0.000 1.034 157 A HN 2.059 nan 8.150 nan 0.000 0.491 158 G N 0.190 109.032 108.800 0.069 0.000 2.284 158 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.268 158 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.268 158 G C 0.808 175.742 174.900 0.057 0.000 0.980 158 G CA 1.907 47.058 45.100 0.085 0.000 0.631 158 G HN 2.150 nan 8.290 nan 0.000 0.548 159 T N -1.096 113.468 114.554 0.016 0.000 2.802 159 T HA 0.589 4.939 4.350 -0.000 0.000 0.305 159 T C -0.140 174.586 174.700 0.044 0.000 1.053 159 T CA 0.764 62.811 62.100 -0.088 0.000 1.058 159 T CB 1.562 70.418 68.868 -0.020 0.000 0.988 159 T HN 1.902 nan 8.240 nan 0.000 0.539 160 Y N -2.640 117.706 120.300 0.077 0.000 2.765 160 Y HA 0.610 5.160 4.550 -0.000 0.000 0.350 160 Y C -1.944 173.995 175.900 0.065 0.000 1.196 160 Y CA -1.792 56.356 58.100 0.079 0.000 1.119 160 Y CB 0.102 38.583 38.460 0.034 0.000 1.368 160 Y HN 0.612 nan 8.280 nan 0.000 0.463 161 V N 1.639 121.775 119.914 0.371 0.000 3.040 161 V HA 0.584 4.704 4.120 -0.000 0.000 0.312 161 V C -1.098 175.122 176.094 0.210 0.000 1.115 161 V CA -1.039 61.409 62.300 0.246 0.000 0.998 161 V CB 2.166 34.074 31.823 0.141 0.000 1.042 161 V HN 0.781 nan 8.190 nan 0.000 0.433 162 Q N 2.673 122.566 119.800 0.154 0.000 2.325 162 Q HA 0.516 4.856 4.340 -0.000 0.000 0.270 162 Q C -1.016 175.024 176.000 0.066 0.000 1.020 162 Q CA -0.757 55.103 55.803 0.095 0.000 0.785 162 Q CB 2.431 31.222 28.738 0.089 0.000 1.259 162 Q HN 0.525 nan 8.270 nan 0.000 0.452 163 I N 3.927 124.526 120.570 0.048 0.000 2.366 163 I HA -0.064 4.106 4.170 -0.000 0.000 0.302 163 I C 1.412 177.547 176.117 0.030 0.000 1.194 163 I CA 0.377 61.699 61.300 0.037 0.000 1.667 163 I CB -0.639 37.378 38.000 0.028 0.000 1.501 163 I HN 0.593 nan 8.210 nan 0.000 0.776 164 V N 4.243 124.178 119.914 0.034 0.000 2.380 164 V HA -0.169 3.951 4.120 -0.000 0.000 0.251 164 V C 1.138 177.245 176.094 0.022 0.000 1.063 164 V CA 1.805 64.122 62.300 0.029 0.000 1.055 164 V CB -0.661 31.181 31.823 0.032 0.000 0.657 164 V HN 0.883 nan 8.190 nan 0.000 0.455 165 A N -0.261 122.572 122.820 0.023 0.000 2.581 165 A HA 0.724 5.044 4.320 -0.000 0.000 0.294 165 A C -0.931 176.665 177.584 0.021 0.000 1.035 165 A CA -0.879 51.169 52.037 0.019 0.000 0.684 165 A CB 1.001 20.011 19.000 0.016 0.000 1.282 165 A HN 0.444 nan 8.150 nan 0.000 0.417 166 R N 0.965 121.477 120.500 0.019 0.000 2.412 166 R HA 0.682 5.022 4.340 -0.000 0.000 0.304 166 R C -1.918 174.396 176.300 0.023 0.000 1.066 166 R CA -0.478 55.636 56.100 0.022 0.000 0.923 166 R CB 1.075 31.383 30.300 0.014 0.000 1.156 166 R HN 0.337 nan 8.270 nan 0.000 0.513 167 D N 2.928 123.346 120.400 0.031 0.000 2.414 167 D HA 0.514 5.154 4.640 -0.000 0.000 0.232 167 D C 0.923 177.246 176.300 0.039 0.000 1.070 167 D CA 0.661 54.676 54.000 0.025 0.000 0.839 167 D CB 1.611 42.418 40.800 0.012 0.000 1.079 167 D HN 0.751 nan 8.370 nan 0.000 0.521 168 G N 2.267 111.088 108.800 0.035 0.000 2.552 168 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.267 168 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.267 168 G C 0.841 175.780 174.900 0.064 0.000 1.174 168 G CA 0.200 45.328 45.100 0.046 0.000 0.955 168 G HN 0.747 nan 8.290 nan 0.000 0.546 169 A N -1.046 121.846 122.820 0.120 0.000 2.348 169 A HA 0.690 5.010 4.320 -0.000 0.000 0.224 169 A C 0.519 178.147 177.584 0.074 0.000 1.227 169 A CA 0.915 53.013 52.037 0.102 0.000 0.885 169 A CB 0.128 19.204 19.000 0.127 0.000 0.933 169 A HN 0.750 nan 8.150 nan 0.000 0.506 170 Y N -2.013 118.247 120.300 -0.068 0.000 2.602 170 Y HA 0.609 5.159 4.550 -0.000 0.000 0.330 170 Y C -0.149 175.710 175.900 -0.069 0.000 1.114 170 Y CA -1.369 56.674 58.100 -0.095 0.000 1.182 170 Y CB 1.905 40.274 38.460 -0.151 0.000 1.305 170 Y HN -0.163 nan 8.280 nan 0.000 0.502 171 V N 0.918 120.870 119.914 0.063 0.000 2.569 171 V HA 0.270 4.390 4.120 -0.000 0.000 0.301 171 V C -0.509 175.609 176.094 0.040 0.000 1.044 171 V CA -0.991 61.329 62.300 0.033 0.000 0.874 171 V CB 1.811 33.633 31.823 -0.002 0.000 1.002 171 V HN 0.779 nan 8.190 nan 0.000 0.424 172 T N 7.254 121.831 114.554 0.038 0.000 2.762 172 T HA 0.556 4.906 4.350 -0.000 0.000 0.303 172 T C -0.419 174.303 174.700 0.037 0.000 0.977 172 T CA -0.480 61.642 62.100 0.036 0.000 0.961 172 T CB -0.226 68.659 68.868 0.028 0.000 0.944 172 T HN 0.507 nan 8.240 nan 0.000 0.481 173 L N 2.683 123.932 121.223 0.042 0.000 2.304 173 L HA 0.706 5.046 4.340 -0.000 0.000 0.268 173 L C 0.001 176.903 176.870 0.055 0.000 1.010 173 L CA -1.428 53.441 54.840 0.049 0.000 0.813 173 L CB 1.074 43.164 42.059 0.053 0.000 1.315 173 L HN 0.685 nan 8.230 nan 0.000 0.445 174 R N 1.437 121.976 120.500 0.065 0.000 2.278 174 R HA 0.583 4.923 4.340 -0.000 0.000 0.322 174 R C -0.641 175.702 176.300 0.072 0.000 1.058 174 R CA -0.541 55.599 56.100 0.066 0.000 0.991 174 R CB 0.316 30.659 30.300 0.072 0.000 1.140 174 R HN 0.726 nan 8.270 nan 0.000 0.518 175 L N 2.775 124.029 121.223 0.051 0.000 2.483 175 L HA 0.058 4.398 4.340 -0.000 0.000 0.277 175 L C 1.922 178.793 176.870 0.002 0.000 1.248 175 L CA -0.293 54.565 54.840 0.031 0.000 0.825 175 L CB 0.320 42.393 42.059 0.023 0.000 1.096 175 L HN 0.568 nan 8.230 nan 0.000 0.512 176 R N 0.787 121.255 120.500 -0.054 0.000 2.152 176 R HA -0.119 4.221 4.340 -0.000 0.000 0.232 176 R C 2.073 178.329 176.300 -0.073 0.000 1.117 176 R CA 1.523 57.541 56.100 -0.137 0.000 0.981 176 R CB -0.470 29.702 30.300 -0.213 0.000 0.870 176 R HN 0.862 nan 8.270 nan 0.000 0.451 177 S N -1.075 114.604 115.700 -0.034 0.000 2.603 177 S HA 0.029 4.499 4.470 -0.000 0.000 0.229 177 S C 1.253 175.852 174.600 -0.001 0.000 0.972 177 S CA 0.727 58.918 58.200 -0.015 0.000 0.935 177 S CB -0.022 63.176 63.200 -0.005 0.000 0.769 177 S HN 0.469 nan 8.310 nan 0.000 0.536 178 G N 0.652 109.455 108.800 0.005 0.000 2.155 178 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.257 178 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.257 178 G C -0.192 174.723 174.900 0.025 0.000 0.983 178 G CA 0.426 45.539 45.100 0.021 0.000 0.676 178 G HN 0.777 nan 8.290 nan 0.000 0.528 179 E N -0.698 119.516 120.200 0.025 0.000 2.283 179 E HA 0.653 5.003 4.350 -0.000 0.000 0.267 179 E C -0.031 176.591 176.600 0.037 0.000 1.045 179 E CA -1.023 55.394 56.400 0.029 0.000 0.884 179 E CB 0.437 30.154 29.700 0.028 0.000 1.106 179 E HN 0.059 nan 8.360 nan 0.000 0.408 180 M N 3.545 123.168 119.600 0.039 0.000 2.055 180 M HA 0.297 4.777 4.480 -0.000 0.000 0.347 180 M C -0.747 175.584 176.300 0.053 0.000 1.123 180 M CA 0.019 55.345 55.300 0.043 0.000 1.035 180 M CB 0.726 33.348 32.600 0.036 0.000 1.484 180 M HN 0.319 nan 8.290 nan 0.000 0.428 181 R N 2.903 123.438 120.500 0.059 0.000 2.599 181 R HA 0.529 4.869 4.340 -0.000 0.000 0.295 181 R C -0.716 175.625 176.300 0.069 0.000 0.963 181 R CA -0.663 55.484 56.100 0.079 0.000 0.883 181 R CB 1.762 32.114 30.300 0.088 0.000 1.171 181 R HN 0.605 nan 8.270 nan 0.000 0.450 182 K N 1.403 121.845 120.400 0.069 0.000 2.090 182 K HA 0.478 4.798 4.320 -0.000 0.000 0.249 182 K C -0.838 175.785 176.600 0.040 0.000 0.995 182 K CA -0.653 55.662 56.287 0.046 0.000 0.914 182 K CB 1.843 34.344 32.500 0.002 0.000 1.057 182 K HN 0.202 nan 8.250 nan 0.000 0.462 183 V N 0.587 120.514 119.914 0.021 0.000 3.181 183 V HA 0.065 4.185 4.120 -0.000 0.000 0.308 183 V C 0.135 175.981 176.094 -0.413 0.000 1.214 183 V CA -0.492 61.748 62.300 -0.100 0.000 1.053 183 V CB 2.097 33.886 31.823 -0.056 0.000 1.069 183 V HN 0.847 nan 8.190 nan 0.000 0.441 184 E N 1.683 121.556 120.200 -0.545 0.000 2.510 184 E HA 0.009 4.359 4.350 -0.000 0.000 0.202 184 E C 1.455 177.756 176.600 -0.499 0.000 1.072 184 E CA 0.896 56.797 56.400 -0.832 0.000 0.883 184 E CB 0.097 29.521 29.700 -0.460 0.000 0.818 184 E HN 0.999 nan 8.360 nan 0.000 0.548 185 A N 1.387 124.032 122.820 -0.291 0.000 1.691 185 A HA -0.288 4.032 4.320 -0.000 0.000 0.227 185 A C 1.016 178.535 177.584 -0.108 0.000 0.423 185 A CA 1.897 53.843 52.037 -0.152 0.000 1.102 185 A CB -1.656 17.266 19.000 -0.129 0.000 1.455 185 A HN 0.412 nan 8.150 nan 0.000 0.714 186 D N 0.631 120.954 120.400 -0.128 0.000 2.644 186 D HA 0.247 4.887 4.640 -0.000 0.000 0.252 186 D C -0.101 176.161 176.300 -0.063 0.000 1.254 186 D CA 1.045 54.998 54.000 -0.079 0.000 0.884 186 D CB -0.833 39.920 40.800 -0.078 0.000 1.034 186 D HN 0.616 nan 8.370 nan 0.000 0.473 187 C N 1.073 120.338 119.300 -0.059 0.000 2.351 187 C HA 0.402 4.862 4.460 -0.000 0.000 0.326 187 C C 0.983 175.966 174.990 -0.012 0.000 1.272 187 C CA -1.380 57.616 59.018 -0.035 0.000 1.650 187 C CB 1.107 28.822 27.740 -0.042 0.000 2.257 187 C HN 0.255 nan 8.230 nan 0.000 0.505 188 R N 1.861 122.362 120.500 0.002 0.000 2.893 188 R HA 0.467 4.807 4.340 -0.000 0.000 0.279 188 R C 0.698 177.011 176.300 0.021 0.000 1.076 188 R CA 0.311 56.420 56.100 0.015 0.000 1.203 188 R CB 0.130 30.445 30.300 0.024 0.000 1.137 188 R HN 0.910 nan 8.270 nan 0.000 0.541 189 A N -0.612 122.227 122.820 0.031 0.000 2.249 189 A HA 0.090 4.410 4.320 -0.000 0.000 0.157 189 A C -0.014 177.605 177.584 0.059 0.000 1.879 189 A CA 0.384 52.445 52.037 0.041 0.000 1.424 189 A CB -0.291 18.738 19.000 0.048 0.000 1.616 189 A HN 1.063 nan 8.150 nan 0.000 0.377 190 T N -1.152 113.442 114.554 0.067 0.000 0.541 190 T HA -0.069 4.281 4.350 -0.000 0.000 0.774 190 T C -0.349 174.444 174.700 0.155 0.000 0.992 190 T CA 0.899 63.060 62.100 0.101 0.000 4.077 190 T CB -1.556 67.374 68.868 0.103 0.000 2.303 190 T HN 1.103 nan 8.240 nan 0.000 0.398 191 L N 3.332 124.632 121.223 0.127 0.000 2.365 191 L HA 0.816 5.156 4.340 -0.000 0.000 0.267 191 L C 1.431 178.338 176.870 0.062 0.000 1.033 191 L CA 0.442 55.338 54.840 0.094 0.000 0.802 191 L CB 1.108 43.192 42.059 0.042 0.000 1.267 191 L HN 1.883 nan 8.230 nan 0.000 0.457 192 G N 0.725 109.513 108.800 -0.020 0.000 3.019 192 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.686 192 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.686 192 G C -0.681 174.025 174.900 -0.323 0.000 1.056 192 G CA -0.895 44.129 45.100 -0.128 0.000 0.774 192 G HN 0.563 nan 8.290 nan 0.000 0.583 193 E N -0.138 119.923 120.200 -0.233 0.000 2.418 193 E HA 0.283 4.633 4.350 -0.000 0.000 0.261 193 E C 1.139 177.497 176.600 -0.404 0.000 1.070 193 E CA 0.019 56.305 56.400 -0.190 0.000 0.931 193 E CB 1.513 31.200 29.700 -0.023 0.000 0.954 193 E HN 0.930 nan 8.360 nan 0.000 0.439 194 V N 2.841 122.590 119.914 -0.275 0.000 2.843 194 V HA 0.191 4.311 4.120 -0.000 0.000 0.305 194 V C 0.861 176.951 176.094 -0.006 0.000 1.065 194 V CA 0.495 62.755 62.300 -0.066 0.000 1.116 194 V CB 0.756 32.748 31.823 0.282 0.000 0.968 194 V HN 0.739 nan 8.190 nan 0.000 0.487 195 G N 4.220 113.033 108.800 0.022 0.000 2.661 195 G HA2 0.116 4.076 3.960 -0.000 0.000 0.272 195 G HA3 0.116 4.076 3.960 -0.000 0.000 0.272 195 G C 0.658 175.579 174.900 0.035 0.000 1.296 195 G CA 0.720 45.833 45.100 0.021 0.000 0.998 195 G HN 1.386 nan 8.290 nan 0.000 0.553 196 N N -1.703 117.020 118.700 0.039 0.000 3.667 196 N HA -0.377 4.363 4.740 -0.000 0.000 0.216 196 N C 1.757 177.312 175.510 0.074 0.000 0.363 196 N CA 3.797 56.883 53.050 0.059 0.000 2.308 196 N CB -1.436 37.084 38.487 0.056 0.000 1.474 196 N HN 2.119 nan 8.380 nan 0.000 0.359 197 A N -0.304 122.570 122.820 0.090 0.000 3.870 197 A HA -0.320 4.000 4.320 -0.000 0.000 0.246 197 A C 1.018 178.662 177.584 0.100 0.000 0.669 197 A CA 2.762 54.856 52.037 0.095 0.000 1.221 197 A CB -2.363 16.686 19.000 0.081 0.000 1.199 197 A HN 0.938 nan 8.150 nan 0.000 0.685 198 E N -0.728 119.529 120.200 0.096 0.000 2.437 198 E HA 0.209 4.559 4.350 -0.000 0.000 0.189 198 E C 1.113 177.769 176.600 0.092 0.000 1.054 198 E CA 0.509 56.956 56.400 0.078 0.000 0.874 198 E CB -0.386 29.351 29.700 0.061 0.000 1.011 198 E HN 0.923 nan 8.360 nan 0.000 0.474 199 H N 2.406 121.498 119.070 0.036 0.000 2.457 199 H HA -0.034 4.522 4.556 -0.000 0.000 0.294 199 H C 2.018 177.369 175.328 0.038 0.000 1.064 199 H CA 1.855 57.926 56.048 0.039 0.000 1.330 199 H CB 0.024 29.805 29.762 0.031 0.000 1.395 199 H HN 0.349 nan 8.280 nan 0.000 0.541 200 M N -0.722 118.822 119.600 -0.093 0.000 2.686 200 M HA 0.019 4.499 4.480 -0.000 0.000 0.246 200 M C 0.514 176.753 176.300 -0.103 0.000 1.096 200 M CA 0.827 56.047 55.300 -0.132 0.000 1.076 200 M CB 0.244 32.841 32.600 -0.005 0.000 1.504 200 M HN 0.187 nan 8.290 nan 0.000 0.524 201 L N 0.831 122.007 121.223 -0.079 0.000 2.509 201 L HA 0.258 4.598 4.340 -0.000 0.000 0.222 201 L C 1.191 178.032 176.870 -0.048 0.000 1.123 201 L CA 0.556 55.372 54.840 -0.040 0.000 0.856 201 L CB -0.797 41.257 42.059 -0.007 0.000 0.985 201 L HN 0.403 nan 8.230 nan 0.000 0.456 202 R N -1.570 118.872 120.500 -0.097 0.000 2.971 202 R HA -0.034 4.306 4.340 -0.000 0.000 0.278 202 R C 0.933 177.214 176.300 -0.033 0.000 1.022 202 R CA 0.776 56.839 56.100 -0.063 0.000 1.187 202 R CB 0.659 30.892 30.300 -0.112 0.000 1.126 202 R HN -0.073 nan 8.270 nan 0.000 0.510 203 V N 0.504 120.418 119.914 -0.000 0.000 3.487 203 V HA 0.045 4.165 4.120 -0.000 0.000 0.263 203 V C 0.743 176.849 176.094 0.021 0.000 1.722 203 V CA 0.719 63.027 62.300 0.013 0.000 1.066 203 V CB -0.307 31.537 31.823 0.033 0.000 0.905 203 V HN 0.883 nan 8.190 nan 0.000 0.387 204 L N 0.142 121.386 121.223 0.036 0.000 3.461 204 L HA -0.362 3.978 4.340 -0.000 0.000 0.094 204 L C 1.763 178.653 176.870 0.032 0.000 4.424 204 L CA 1.783 56.647 54.840 0.039 0.000 0.523 204 L CB -2.020 40.035 42.059 -0.006 0.000 3.542 204 L HN 0.854 nan 8.230 nan 0.000 0.792 205 G N 0.075 108.882 108.800 0.012 0.000 4.391 205 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.210 205 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.210 205 G C 0.116 174.981 174.900 -0.059 0.000 1.547 205 G CA 0.568 45.681 45.100 0.022 0.000 1.103 205 G HN 0.755 nan 8.290 nan 0.000 0.637 206 K N 1.184 121.534 120.400 -0.084 0.000 2.148 206 K HA 0.859 5.179 4.320 -0.000 0.000 0.239 206 K C 1.497 177.974 176.600 -0.206 0.000 1.018 206 K CA 0.159 56.361 56.287 -0.143 0.000 0.923 206 K CB 1.702 34.112 32.500 -0.149 0.000 1.117 206 K HN 0.818 nan 8.250 nan 0.000 0.477 207 A N 1.020 123.712 122.820 -0.214 0.000 1.872 207 A HA -0.013 4.307 4.320 -0.000 0.000 0.214 207 A C 2.264 179.636 177.584 -0.353 0.000 1.187 207 A CA 1.632 53.536 52.037 -0.222 0.000 0.614 207 A CB -1.594 17.307 19.000 -0.165 0.000 0.826 207 A HN 0.950 nan 8.150 nan 0.000 0.442 208 G N 0.027 108.549 108.800 -0.464 0.000 2.547 208 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.221 208 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.221 208 G C 1.755 175.797 174.900 -1.431 0.000 1.140 208 G CA 1.892 46.525 45.100 -0.779 0.000 0.760 208 G HN 0.897 nan 8.290 nan 0.000 0.583 209 A N 1.129 123.172 122.820 -1.296 0.000 1.903 209 A HA 0.046 4.366 4.320 -0.000 0.000 0.219 209 A C 2.847 180.094 177.584 -0.561 0.000 1.191 209 A CA 2.941 54.389 52.037 -0.981 0.000 0.638 209 A CB -0.931 17.923 19.000 -0.244 0.000 0.823 209 A HN 1.039 nan 8.150 nan 0.000 0.451 210 A N -1.539 121.071 122.820 -0.350 0.000 1.897 210 A HA -0.051 4.269 4.320 -0.000 0.000 0.215 210 A C 2.241 179.758 177.584 -0.112 0.000 1.181 210 A CA 1.315 53.267 52.037 -0.141 0.000 0.620 210 A CB -0.391 18.546 19.000 -0.105 0.000 0.821 210 A HN 0.365 nan 8.150 nan 0.000 0.443 211 R N -0.321 120.053 120.500 -0.209 0.000 2.070 211 R HA -0.173 4.167 4.340 -0.000 0.000 0.233 211 R C 1.751 178.090 176.300 0.064 0.000 1.137 211 R CA 1.697 57.747 56.100 -0.083 0.000 0.945 211 R CB -1.086 29.146 30.300 -0.112 0.000 0.845 211 R HN 0.916 nan 8.270 nan 0.000 0.430 212 W N 0.384 121.704 121.300 0.033 0.000 3.316 212 W HA 0.170 4.830 4.660 -0.000 0.000 0.258 212 W C 0.842 177.397 176.519 0.061 0.000 1.330 212 W CA -0.514 56.853 57.345 0.037 0.000 1.595 212 W CB -0.747 28.715 29.460 0.004 0.000 1.088 212 W HN -0.057 nan 8.180 nan 0.000 0.734 213 R N 0.412 121.138 120.500 0.377 0.000 2.437 213 R HA 0.275 4.615 4.340 -0.000 0.000 0.257 213 R C 1.150 177.569 176.300 0.198 0.000 0.927 213 R CA 0.475 56.759 56.100 0.305 0.000 1.078 213 R CB 0.094 30.544 30.300 0.250 0.000 1.161 213 R HN 0.201 nan 8.270 nan 0.000 0.529 214 G N 1.044 109.947 108.800 0.172 0.000 2.370 214 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.268 214 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.268 214 G C -0.527 174.437 174.900 0.106 0.000 1.122 214 G CA 0.108 45.286 45.100 0.131 0.000 0.963 214 G HN 0.131 nan 8.290 nan 0.000 0.500 215 V N 0.957 120.924 119.914 0.087 0.000 2.538 215 V HA 0.396 4.516 4.120 -0.000 0.000 0.265 215 V C 0.631 176.757 176.094 0.054 0.000 0.977 215 V CA -1.592 60.752 62.300 0.073 0.000 0.852 215 V CB 0.891 32.745 31.823 0.051 0.000 1.058 215 V HN 0.463 nan 8.190 nan 0.000 0.462 216 R N 3.684 124.233 120.500 0.083 0.000 2.811 216 R HA 0.257 4.597 4.340 -0.000 0.000 0.265 216 R C -2.143 174.183 176.300 0.044 0.000 1.026 216 R CA -1.198 54.946 56.100 0.073 0.000 1.142 216 R CB 0.211 30.577 30.300 0.109 0.000 1.027 216 R HN 0.398 nan 8.270 nan 0.000 0.465 217 P HA 0.060 nan 4.420 nan 0.000 0.272 217 P C -0.640 176.615 177.300 -0.075 0.000 1.230 217 P CA -0.065 63.011 63.100 -0.040 0.000 0.788 217 P CB 0.518 32.202 31.700 -0.028 0.000 0.949 218 T N 1.090 115.528 114.554 -0.193 0.000 2.772 218 T HA 0.295 4.645 4.350 -0.000 0.000 0.288 218 T C -0.052 174.577 174.700 -0.118 0.000 0.994 218 T CA -0.461 61.439 62.100 -0.333 0.000 0.951 218 T CB 0.699 69.200 68.868 -0.611 0.000 0.933 218 T HN 0.087 nan 8.240 nan 0.000 0.447 219 V N 5.011 124.917 119.914 -0.015 0.000 2.432 219 V HA 0.304 4.424 4.120 -0.000 0.000 0.271 219 V C 0.798 176.881 176.094 -0.017 0.000 1.046 219 V CA -0.874 61.423 62.300 -0.006 0.000 0.945 219 V CB 0.238 32.072 31.823 0.018 0.000 0.992 219 V HN 0.738 nan 8.190 nan 0.000 0.471 220 R N 3.146 123.624 120.500 -0.036 0.000 2.679 220 R HA 0.245 4.585 4.340 -0.000 0.000 0.268 220 R C 1.606 177.835 176.300 -0.119 0.000 1.044 220 R CA 0.581 56.652 56.100 -0.048 0.000 1.105 220 R CB 0.270 30.558 30.300 -0.019 0.000 0.989 220 R HN 0.886 nan 8.270 nan 0.000 0.447 221 G N 0.347 108.996 108.800 -0.252 0.000 2.433 221 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.216 221 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.216 221 G C 1.051 175.819 174.900 -0.220 0.000 1.186 221 G CA 0.945 45.666 45.100 -0.631 0.000 0.779 221 G HN 0.589 nan 8.290 nan 0.000 0.543 222 T N 0.599 115.147 114.554 -0.011 0.000 3.829 222 T HA 0.423 4.773 4.350 -0.000 0.000 0.251 222 T C 1.203 175.906 174.700 0.005 0.000 1.030 222 T CA 0.990 63.103 62.100 0.023 0.000 0.954 222 T CB -0.563 68.403 68.868 0.164 0.000 1.120 222 T HN 0.365 nan 8.240 nan 0.000 0.633 223 A N 0.943 123.746 122.820 -0.028 0.000 2.653 223 A HA 0.520 4.840 4.320 -0.000 0.000 0.248 223 A C 0.387 177.957 177.584 -0.023 0.000 1.211 223 A CA -0.486 51.539 52.037 -0.020 0.000 0.991 223 A CB 0.346 19.334 19.000 -0.020 0.000 1.252 223 A HN 0.650 nan 8.150 nan 0.000 0.593 224 M N -0.805 118.777 119.600 -0.031 0.000 2.644 224 M HA 0.484 4.964 4.480 -0.000 0.000 0.304 224 M C -0.836 175.455 176.300 -0.015 0.000 1.215 224 M CA -0.772 54.517 55.300 -0.020 0.000 0.871 224 M CB 0.858 33.449 32.600 -0.016 0.000 1.740 224 M HN 0.093 nan 8.290 nan 0.000 0.464 225 N N 1.183 119.875 118.700 -0.014 0.000 2.374 225 N HA 0.074 4.814 4.740 -0.000 0.000 0.241 225 N C -2.073 173.427 175.510 -0.015 0.000 1.262 225 N CA -0.885 52.155 53.050 -0.016 0.000 0.880 225 N CB 0.079 38.556 38.487 -0.016 0.000 1.105 225 N HN 0.455 nan 8.380 nan 0.000 0.438 226 P HA -0.234 nan 4.420 nan 0.000 0.216 226 P C 1.365 178.643 177.300 -0.036 0.000 1.157 226 P CA 1.155 64.240 63.100 -0.025 0.000 0.880 226 P CB 0.007 31.690 31.700 -0.028 0.000 0.791 227 V N -3.055 116.838 119.914 -0.035 0.000 3.284 227 V HA -0.163 3.957 4.120 -0.000 0.000 0.273 227 V C 1.018 177.078 176.094 -0.057 0.000 1.178 227 V CA 2.100 64.374 62.300 -0.044 0.000 1.177 227 V CB -1.211 30.592 31.823 -0.033 0.000 0.793 227 V HN 0.068 nan 8.190 nan 0.000 0.536 228 D N -1.557 118.813 120.400 -0.049 0.000 2.455 228 D HA 0.206 4.846 4.640 -0.000 0.000 0.228 228 D C 0.441 176.704 176.300 -0.061 0.000 1.070 228 D CA 0.468 54.435 54.000 -0.055 0.000 0.881 228 D CB 0.481 41.267 40.800 -0.023 0.000 1.087 228 D HN 0.648 nan 8.370 nan 0.000 0.498 229 H N -0.737 118.235 119.070 -0.162 0.000 3.094 229 H HA 0.163 4.719 4.556 -0.000 0.000 0.346 229 H C -2.307 172.905 175.328 -0.195 0.000 1.238 229 H CA -1.075 54.841 56.048 -0.220 0.000 1.209 229 H CB 2.590 32.229 29.762 -0.206 0.000 1.911 229 H HN -0.367 nan 8.280 nan 0.000 0.540 230 P HA -0.099 nan 4.420 nan 0.000 0.218 230 P C 0.155 177.516 177.300 0.102 0.000 1.146 230 P CA 1.465 64.521 63.100 -0.074 0.000 0.813 230 P CB -0.033 31.556 31.700 -0.185 0.000 0.778 231 H N -1.898 117.269 119.070 0.161 0.000 2.660 231 H HA 0.224 4.780 4.556 -0.000 0.000 0.310 231 H C 1.922 177.143 175.328 -0.179 0.000 1.080 231 H CA -0.376 55.547 56.048 -0.207 0.000 1.145 231 H CB -0.381 29.198 29.762 -0.305 0.000 1.432 231 H HN 0.130 nan 8.280 nan 0.000 0.542 232 G N 1.158 109.965 108.800 0.012 0.000 2.545 232 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.222 232 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.222 232 G C 1.448 176.320 174.900 -0.047 0.000 1.126 232 G CA 0.663 45.752 45.100 -0.018 0.000 0.754 232 G HN 0.679 nan 8.290 nan 0.000 0.583 233 G N -0.210 108.537 108.800 -0.088 0.000 2.629 233 G HA2 0.277 4.237 3.960 -0.000 0.000 0.335 233 G HA3 0.277 4.237 3.960 -0.000 0.000 0.335 233 G C 0.862 175.736 174.900 -0.042 0.000 1.347 233 G CA 1.268 46.317 45.100 -0.084 0.000 0.979 233 G HN 2.338 nan 8.290 nan 0.000 0.534 234 G N -2.447 106.338 108.800 -0.026 0.000 2.484 234 G HA2 0.508 4.468 3.960 -0.000 0.000 0.685 234 G HA3 0.508 4.468 3.960 -0.000 0.000 0.685 234 G C -0.159 174.734 174.900 -0.010 0.000 1.294 234 G CA 0.578 45.668 45.100 -0.016 0.000 0.879 234 G HN 2.182 nan 8.290 nan 0.000 0.646 235 E N -1.449 118.746 120.200 -0.007 0.000 2.313 235 E HA 0.284 4.634 4.350 -0.000 0.000 0.190 235 E C 0.914 177.513 176.600 -0.001 0.000 1.406 235 E CA 2.579 58.976 56.400 -0.005 0.000 0.668 235 E CB -1.217 28.480 29.700 -0.006 0.000 1.135 235 E HN 2.734 nan 8.360 nan 0.000 0.375 236 G N 1.724 110.524 108.800 -0.000 0.000 3.038 236 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.241 236 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.241 236 G C 0.697 175.603 174.900 0.009 0.000 0.968 236 G CA 0.184 45.286 45.100 0.003 0.000 0.949 236 G HN 0.442 nan 8.290 nan 0.000 0.394 237 R N 0.856 121.364 120.500 0.013 0.000 3.789 237 R HA -0.381 3.959 4.340 -0.000 0.000 0.418 237 R C 1.195 177.522 176.300 0.045 0.000 0.309 237 R CA 2.231 58.348 56.100 0.028 0.000 1.202 237 R CB -1.736 28.578 30.300 0.023 0.000 0.845 237 R HN 1.889 nan 8.270 nan 0.000 0.543 238 N N -1.924 116.807 118.700 0.053 0.000 5.823 238 N HA -0.210 4.530 4.740 -0.000 0.000 0.383 238 N C 0.069 175.673 175.510 0.157 0.000 1.085 238 N CA 1.485 54.576 53.050 0.069 0.000 2.375 238 N CB -0.666 37.836 38.487 0.025 0.000 0.626 238 N HN 0.513 nan 8.380 nan 0.000 0.661 239 F N -1.380 118.535 119.950 -0.059 0.000 1.811 239 F HA 0.256 4.783 4.527 -0.000 0.000 0.239 239 F C 1.154 176.902 175.800 -0.086 0.000 1.269 239 F CA 1.412 59.359 58.000 -0.087 0.000 1.239 239 F CB -0.557 38.371 39.000 -0.120 0.000 2.058 239 F HN 0.953 nan 8.300 nan 0.000 0.113 240 G N 3.812 112.793 108.800 0.302 0.000 2.416 240 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.301 240 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.301 240 G C -0.105 174.826 174.900 0.052 0.000 0.985 240 G CA 1.228 46.403 45.100 0.124 0.000 0.934 240 G HN 0.529 nan 8.290 nan 0.000 0.513 241 K N -1.660 118.844 120.400 0.173 0.000 2.409 241 K HA 0.551 4.871 4.320 -0.000 0.000 0.252 241 K C -0.576 176.118 176.600 0.156 0.000 1.036 241 K CA -1.087 55.190 56.287 -0.016 0.000 0.871 241 K CB 1.386 33.750 32.500 -0.227 0.000 1.374 241 K HN 0.306 nan 8.250 nan 0.000 0.459 242 H N 0.776 119.979 119.070 0.222 0.000 2.527 242 H HA 0.200 4.756 4.556 -0.000 0.000 0.321 242 H C -2.302 173.227 175.328 0.336 0.000 1.087 242 H CA -1.757 54.433 56.048 0.237 0.000 1.337 242 H CB 0.907 30.759 29.762 0.151 0.000 1.440 242 H HN 0.122 nan 8.280 nan 0.000 0.490 243 P HA -0.069 nan 4.420 nan 0.000 0.257 243 P C -1.069 176.496 177.300 0.441 0.000 1.189 243 P CA 0.291 63.680 63.100 0.482 0.000 0.780 243 P CB 0.143 32.009 31.700 0.277 0.000 0.772 244 V N 0.803 121.038 119.914 0.534 0.000 2.925 244 V HA 0.699 4.819 4.120 -0.000 0.000 0.311 244 V C 0.259 176.426 176.094 0.122 0.000 1.104 244 V CA -0.999 61.449 62.300 0.247 0.000 0.954 244 V CB 1.530 33.457 31.823 0.174 0.000 1.022 244 V HN 0.496 nan 8.190 nan 0.000 0.427 245 T N 0.302 114.935 114.554 0.131 0.000 2.795 245 T HA 0.276 4.626 4.350 -0.000 0.000 0.314 245 T C -1.491 173.147 174.700 -0.104 0.000 1.069 245 T CA -0.415 61.780 62.100 0.158 0.000 1.071 245 T CB 0.518 69.580 68.868 0.323 0.000 0.988 245 T HN 0.651 nan 8.240 nan 0.000 0.543 246 P HA -0.042 nan 4.420 nan 0.000 0.223 246 P C 0.481 177.168 177.300 -1.021 0.000 1.140 246 P CA 1.099 63.499 63.100 -1.166 0.000 0.783 246 P CB -0.004 30.902 31.700 -1.323 0.000 0.759 247 W N -1.670 119.490 121.300 -0.232 0.000 3.005 247 W HA 0.451 5.111 4.660 -0.000 0.000 0.374 247 W C 0.472 176.922 176.519 -0.115 0.000 1.076 247 W CA 0.115 57.370 57.345 -0.150 0.000 1.794 247 W CB 0.028 29.431 29.460 -0.095 0.000 1.113 247 W HN -0.034 nan 8.180 nan 0.000 0.584 248 G N 1.966 110.781 108.800 0.025 0.000 2.738 248 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.262 248 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.262 248 G C -1.017 173.934 174.900 0.085 0.000 1.032 248 G CA -0.152 44.970 45.100 0.037 0.000 1.278 248 G HN 0.241 nan 8.290 nan 0.000 0.537 249 V N 1.107 121.081 119.914 0.099 0.000 2.716 249 V HA 0.408 4.528 4.120 -0.000 0.000 0.284 249 V C 0.310 176.466 176.094 0.104 0.000 1.129 249 V CA -0.953 61.401 62.300 0.090 0.000 0.926 249 V CB 1.443 33.317 31.823 0.085 0.000 1.051 249 V HN 1.241 nan 8.190 nan 0.000 0.458 250 Q N 1.467 121.319 119.800 0.087 0.000 3.163 250 Q HA -0.107 4.233 4.340 -0.000 0.000 0.351 250 Q C 0.347 176.408 176.000 0.101 0.000 1.102 250 Q CA 1.135 56.994 55.803 0.094 0.000 1.201 250 Q CB -0.519 28.235 28.738 0.027 0.000 0.958 250 Q HN 0.815 nan 8.270 nan 0.000 0.419 251 T N 2.624 117.265 114.554 0.145 0.000 3.473 251 T HA 0.102 4.452 4.350 -0.000 0.000 0.247 251 T C 0.657 175.422 174.700 0.109 0.000 1.010 251 T CA 0.194 62.375 62.100 0.135 0.000 0.940 251 T CB 0.043 69.018 68.868 0.178 0.000 1.068 251 T HN 0.411 nan 8.240 nan 0.000 0.604 252 K N -0.061 120.390 120.400 0.086 0.000 2.548 252 K HA 0.361 4.681 4.320 -0.000 0.000 0.209 252 K C 1.336 177.961 176.600 0.042 0.000 1.420 252 K CA 0.149 56.474 56.287 0.064 0.000 0.985 252 K CB 0.637 33.177 32.500 0.067 0.000 1.249 252 K HN 0.298 nan 8.250 nan 0.000 0.557 253 G N 0.034 108.855 108.800 0.035 0.000 3.194 253 G HA2 0.391 4.351 3.960 -0.000 0.000 0.160 253 G HA3 0.391 4.351 3.960 -0.000 0.000 0.160 253 G C -0.893 174.018 174.900 0.019 0.000 1.267 253 G CA -0.346 44.765 45.100 0.019 0.000 0.962 253 G HN -0.043 nan 8.290 nan 0.000 0.612 254 K N -2.170 118.236 120.400 0.010 0.000 1.497 254 K HA -0.173 4.147 4.320 -0.000 0.000 0.694 254 K C 0.374 176.979 176.600 0.009 0.000 1.790 254 K CA 1.121 57.413 56.287 0.008 0.000 1.194 254 K CB -0.665 31.842 32.500 0.012 0.000 2.108 254 K HN 0.530 nan 8.250 nan 0.000 0.560 255 K N -0.753 119.650 120.400 0.004 0.000 2.603 255 K HA 0.034 4.354 4.320 -0.000 0.000 0.205 255 K C 0.776 177.375 176.600 -0.002 0.000 1.500 255 K CA 1.400 57.688 56.287 0.003 0.000 1.059 255 K CB 0.353 32.853 32.500 0.000 0.000 1.416 255 K HN 0.914 nan 8.250 nan 0.000 0.562 256 T N -1.451 113.099 114.554 -0.007 0.000 11.175 256 T HA -0.321 4.029 4.350 -0.000 0.000 0.406 256 T C 0.413 175.101 174.700 -0.021 0.000 1.540 256 T CA 1.452 63.543 62.100 -0.016 0.000 2.506 256 T CB -1.398 67.460 68.868 -0.017 0.000 2.817 256 T HN 0.213 nan 8.240 nan 0.000 0.982 257 R N 2.525 123.016 120.500 -0.016 0.000 2.473 257 R HA 0.403 4.743 4.340 -0.000 0.000 0.315 257 R C -0.546 175.741 176.300 -0.021 0.000 0.972 257 R CA 1.110 57.199 56.100 -0.018 0.000 1.047 257 R CB -0.147 30.146 30.300 -0.012 0.000 0.932 257 R HN 0.529 nan 8.270 nan 0.000 0.411 258 S N 4.438 120.121 115.700 -0.027 0.000 2.461 258 S HA 0.199 4.669 4.470 -0.000 0.000 0.216 258 S C -0.144 174.434 174.600 -0.037 0.000 1.201 258 S CA -0.748 57.435 58.200 -0.029 0.000 1.171 258 S CB 0.336 63.519 63.200 -0.029 0.000 1.169 258 S HN 0.816 nan 8.310 nan 0.000 0.456 259 N N 2.854 121.531 118.700 -0.040 0.000 2.646 259 N HA 0.154 4.894 4.740 -0.000 0.000 0.214 259 N C 0.756 176.232 175.510 -0.056 0.000 1.042 259 N CA 0.335 53.354 53.050 -0.053 0.000 0.925 259 N CB 0.073 38.522 38.487 -0.062 0.000 1.383 259 N HN 0.712 nan 8.380 nan 0.000 0.439 260 K N 0.199 120.570 120.400 -0.050 0.000 3.445 260 K HA -0.257 4.063 4.320 -0.000 0.000 0.316 260 K C 1.256 177.818 176.600 -0.063 0.000 1.278 260 K CA 1.507 57.767 56.287 -0.045 0.000 0.976 260 K CB -0.524 31.954 32.500 -0.036 0.000 1.238 260 K HN 0.281 nan 8.250 nan 0.000 0.430 261 R N 0.005 120.450 120.500 -0.092 0.000 2.121 261 R HA 0.003 4.343 4.340 -0.000 0.000 0.206 261 R C 1.786 177.952 176.300 -0.224 0.000 1.094 261 R CA 1.507 57.529 56.100 -0.130 0.000 1.055 261 R CB 0.103 30.327 30.300 -0.127 0.000 0.964 261 R HN 0.290 nan 8.270 nan 0.000 0.473 262 T N -2.059 112.349 114.554 -0.244 0.000 3.086 262 T HA 0.104 4.454 4.350 -0.000 0.000 0.250 262 T C 0.503 175.106 174.700 -0.162 0.000 1.074 262 T CA 0.063 61.933 62.100 -0.384 0.000 0.988 262 T CB 0.223 68.900 68.868 -0.319 0.000 0.988 262 T HN 0.070 nan 8.240 nan 0.000 0.530 263 D N 2.428 122.779 120.400 -0.081 0.000 2.389 263 D HA -0.055 4.585 4.640 -0.000 0.000 0.221 263 D C 1.713 178.038 176.300 0.041 0.000 0.974 263 D CA 0.893 54.887 54.000 -0.010 0.000 0.923 263 D CB -0.074 40.717 40.800 -0.015 0.000 0.892 263 D HN 0.686 nan 8.370 nan 0.000 0.518 264 K N -0.419 120.019 120.400 0.064 0.000 2.393 264 K HA 0.079 4.399 4.320 -0.000 0.000 0.193 264 K C 0.903 177.737 176.600 0.390 0.000 1.026 264 K CA 0.396 56.784 56.287 0.169 0.000 1.064 264 K CB -0.280 32.311 32.500 0.151 0.000 0.833 264 K HN 0.119 nan 8.250 nan 0.000 0.521 265 F N 0.699 120.648 119.950 -0.001 0.000 2.695 265 F HA 0.378 4.905 4.527 -0.000 0.000 0.303 265 F C 0.193 176.008 175.800 0.024 0.000 1.091 265 F CA -0.913 57.100 58.000 0.022 0.000 1.300 265 F CB 0.542 39.576 39.000 0.058 0.000 1.071 265 F HN -0.120 nan 8.300 nan 0.000 0.578 266 I N 0.443 121.126 120.570 0.187 0.000 2.441 266 I HA 0.170 4.340 4.170 -0.000 0.000 0.295 266 I C 0.739 176.896 176.117 0.067 0.000 0.994 266 I CA -0.539 60.826 61.300 0.107 0.000 1.144 266 I CB 2.068 40.116 38.000 0.079 0.000 1.314 266 I HN -0.195 nan 8.210 nan 0.000 0.445 267 V N 2.095 122.039 119.914 0.050 0.000 3.151 267 V HA 0.368 4.488 4.120 -0.000 0.000 0.241 267 V C 0.782 176.892 176.094 0.028 0.000 1.173 267 V CA 0.143 62.462 62.300 0.032 0.000 1.154 267 V CB -0.116 31.721 31.823 0.024 0.000 0.898 267 V HN 0.659 nan 8.190 nan 0.000 0.473 268 R N 1.559 122.077 120.500 0.031 0.000 2.539 268 R HA 0.425 4.765 4.340 -0.000 0.000 0.295 268 R C -0.821 175.496 176.300 0.028 0.000 1.138 268 R CA -0.396 55.720 56.100 0.026 0.000 0.936 268 R CB 1.768 32.083 30.300 0.025 0.000 1.182 268 R HN 0.313 nan 8.270 nan 0.000 0.459 269 R N 2.025 122.539 120.500 0.024 0.000 2.643 269 R HA 0.102 4.441 4.340 -0.000 0.000 0.270 269 R C 0.688 177.000 176.300 0.020 0.000 1.061 269 R CA -0.201 55.912 56.100 0.022 0.000 1.107 269 R CB 0.772 31.083 30.300 0.018 0.000 0.999 269 R HN 0.461 nan 8.270 nan 0.000 0.460 270 R N 1.065 121.576 120.500 0.018 0.000 2.740 270 R HA -0.051 4.289 4.340 -0.000 0.000 0.263 270 R C -0.327 175.982 176.300 0.015 0.000 0.997 270 R CA 0.828 56.938 56.100 0.016 0.000 1.108 270 R CB 0.486 30.794 30.300 0.013 0.000 0.969 270 R HN 0.668 nan 8.270 nan 0.000 0.431 271 S N 0.000 115.709 115.700 0.014 0.000 2.498 271 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 271 S CA 0.000 58.208 58.200 0.014 0.000 1.107 271 S CB 0.000 63.208 63.200 0.014 0.000 0.593 271 S HN 0.000 nan 8.310 nan 0.000 0.517