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 3df4_1_C DATA FIRST_RESID 1 DATA SEQUENCE AVVKCKPTSP GRRHVVKVVN PELHKGKPFA PLLEKNSKSG GRNNNGRITT DATA SEQUENCE RHIGGGHKQA YRIVDFKRNK DGIPAVVERL EYDPNRSANI ALVLYKDGER DATA SEQUENCE RYILAPKGLK AGDQIQSGVD AAIKPGNTLP MRNIPVGSTV HNVEMKPGKG DATA SEQUENCE GQLARSAGTY VQIVARDGAY VTLRLRSGEM RKVEADCRAT LGEVGNAEHM DATA SEQUENCE LRVLGKAGAA RWRGVRPTVR GTAMNPVDHP HGGGEGRNFG KHPVTPWGVQ DATA SEQUENCE TKGKKTRSNK RTDKFIVRRR S VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.606 177.584 0.037 0.000 1.274 1 A CA 0.000 52.057 52.037 0.033 0.000 0.836 1 A CB 0.000 19.016 19.000 0.027 0.000 0.831 2 V N 1.115 121.048 119.914 0.032 0.000 2.239 2 V HA 0.299 4.419 4.120 0.000 0.000 0.242 2 V C 1.182 177.293 176.094 0.028 0.000 1.038 2 V CA 0.893 63.212 62.300 0.031 0.000 1.002 2 V CB -1.730 30.107 31.823 0.024 0.000 0.641 2 V HN 2.119 nan 8.190 nan 0.000 0.449 3 V N 0.985 120.912 119.914 0.022 0.000 3.565 3 V HA -0.161 3.959 4.120 0.000 0.000 0.508 3 V C 0.806 176.912 176.094 0.020 0.000 0.682 3 V CA 1.100 63.412 62.300 0.019 0.000 2.059 3 V CB -0.794 31.041 31.823 0.021 0.000 2.484 3 V HN 0.824 nan 8.190 nan 0.000 0.510 4 K N 1.727 122.136 120.400 0.015 0.000 3.554 4 K HA 0.681 5.001 4.320 0.000 0.000 0.183 4 K C 0.118 176.730 176.600 0.019 0.000 1.147 4 K CA 0.837 57.132 56.287 0.013 0.000 1.595 4 K CB 0.684 33.184 32.500 0.001 0.000 2.206 4 K HN 0.947 nan 8.250 nan 0.000 0.543 5 C N 0.484 119.792 119.300 0.013 0.000 3.141 5 C HA 0.182 4.642 4.460 0.000 0.000 0.422 5 C C -1.191 173.806 174.990 0.012 0.000 0.998 5 C CA -1.127 57.903 59.018 0.020 0.000 1.084 5 C CB 1.136 28.898 27.740 0.035 0.000 1.513 5 C HN 0.646 nan 8.230 nan 0.000 0.616 6 K N 2.330 122.737 120.400 0.013 0.000 2.350 6 K HA 0.242 4.562 4.320 0.000 0.000 0.279 6 K C -2.078 174.530 176.600 0.014 0.000 1.027 6 K CA -0.818 55.473 56.287 0.008 0.000 0.969 6 K CB 0.785 33.291 32.500 0.009 0.000 0.954 6 K HN 0.271 nan 8.250 nan 0.000 0.474 7 P HA -0.037 nan 4.420 nan 0.000 0.262 7 P C 0.329 177.641 177.300 0.020 0.000 1.647 7 P CA 0.357 63.466 63.100 0.015 0.000 0.865 7 P CB -0.262 31.440 31.700 0.003 0.000 1.834 8 T N -3.948 110.620 114.554 0.022 0.000 3.163 8 T HA 0.024 4.374 4.350 0.000 0.000 0.260 8 T C 0.584 175.300 174.700 0.026 0.000 1.156 8 T CA 0.499 62.612 62.100 0.021 0.000 1.072 8 T CB -0.310 68.571 68.868 0.021 0.000 0.937 8 T HN 0.199 nan 8.240 nan 0.000 0.528 9 S N 1.045 116.764 115.700 0.032 0.000 2.558 9 S HA 0.499 4.969 4.470 0.000 0.000 0.277 9 S C -3.370 171.256 174.600 0.042 0.000 1.143 9 S CA -1.212 57.008 58.200 0.035 0.000 0.865 9 S CB 1.864 65.086 63.200 0.037 0.000 1.102 9 S HN 0.088 nan 8.310 nan 0.000 0.454 10 P HA 0.367 nan 4.420 nan 0.000 0.271 10 P C 1.059 178.378 177.300 0.031 0.000 1.220 10 P CA 1.312 64.435 63.100 0.038 0.000 0.768 10 P CB 0.574 32.287 31.700 0.023 0.000 0.848 11 G N 3.659 112.480 108.800 0.036 0.000 2.320 11 G HA2 -0.266 3.694 3.960 0.000 0.000 0.242 11 G HA3 -0.266 3.694 3.960 0.000 0.000 0.242 11 G C 1.140 176.064 174.900 0.040 0.000 1.033 11 G CA -0.201 44.899 45.100 0.000 0.000 0.620 11 G HN 0.586 nan 8.290 nan 0.000 0.517 12 R N 0.856 121.395 120.500 0.065 0.000 2.427 12 R HA 0.280 4.620 4.340 0.000 0.000 0.262 12 R C 2.094 178.446 176.300 0.088 0.000 0.943 12 R CA 0.547 56.692 56.100 0.075 0.000 1.081 12 R CB -0.132 30.208 30.300 0.066 0.000 1.166 12 R HN 0.630 nan 8.270 nan 0.000 0.534 13 R N -0.860 119.719 120.500 0.131 0.000 2.075 13 R HA -0.044 4.296 4.340 0.000 0.000 0.220 13 R C 0.802 177.153 176.300 0.086 0.000 1.118 13 R CA 1.146 57.313 56.100 0.111 0.000 0.986 13 R CB -0.012 30.370 30.300 0.137 0.000 0.884 13 R HN 0.177 nan 8.270 nan 0.000 0.439 14 H N -0.042 119.030 119.070 0.002 0.000 2.529 14 H HA 0.145 4.701 4.556 0.000 0.000 0.277 14 H C 0.217 175.548 175.328 0.005 0.000 0.999 14 H CA 0.287 56.335 56.048 0.000 0.000 1.256 14 H CB 0.029 29.787 29.762 -0.007 0.000 1.402 14 H HN -0.102 nan 8.280 nan 0.000 0.566 15 V N 1.846 121.839 119.914 0.132 0.000 2.678 15 V HA -0.097 4.023 4.120 0.000 0.000 0.304 15 V C 0.215 176.347 176.094 0.063 0.000 1.086 15 V CA 0.620 62.972 62.300 0.087 0.000 1.246 15 V CB -0.071 31.802 31.823 0.083 0.000 0.861 15 V HN 0.057 nan 8.190 nan 0.000 0.491 16 V N 6.675 126.623 119.914 0.057 0.000 2.445 16 V HA 0.286 4.405 4.120 0.000 0.000 0.283 16 V C 0.406 176.526 176.094 0.044 0.000 1.014 16 V CA -0.956 61.369 62.300 0.041 0.000 0.852 16 V CB 1.220 33.061 31.823 0.030 0.000 1.021 16 V HN 0.908 nan 8.190 nan 0.000 0.435 17 K N 2.420 122.849 120.400 0.048 0.000 2.916 17 K HA 0.563 4.883 4.320 0.000 0.000 0.320 17 K C -0.034 176.597 176.600 0.051 0.000 1.032 17 K CA -0.195 56.125 56.287 0.055 0.000 1.074 17 K CB 0.534 33.064 32.500 0.050 0.000 1.192 17 K HN 0.354 nan 8.250 nan 0.000 0.468 18 V N 1.229 121.178 119.914 0.059 0.000 5.223 18 V HA 0.037 4.157 4.120 0.000 0.000 0.464 18 V C -1.142 174.995 176.094 0.071 0.000 1.431 18 V CA -0.644 61.696 62.300 0.067 0.000 2.440 18 V CB 0.639 32.513 31.823 0.085 0.000 0.360 18 V HN 0.481 nan 8.190 nan 0.000 0.492 19 V N 0.816 120.759 119.914 0.049 0.000 2.585 19 V HA 0.554 4.674 4.120 0.000 0.000 0.296 19 V C 0.369 176.490 176.094 0.046 0.000 1.035 19 V CA 0.384 62.707 62.300 0.038 0.000 1.084 19 V CB 1.352 33.187 31.823 0.020 0.000 0.953 19 V HN 0.687 nan 8.190 nan 0.000 0.483 20 N N 6.665 125.395 118.700 0.051 0.000 2.851 20 N HA 0.407 5.147 4.740 0.000 0.000 0.248 20 N C -1.233 174.304 175.510 0.044 0.000 1.221 20 N CA -2.188 50.897 53.050 0.058 0.000 0.847 20 N CB 1.457 39.996 38.487 0.086 0.000 1.150 20 N HN 0.548 nan 8.380 nan 0.000 0.507 21 P HA -0.212 nan 4.420 nan 0.000 0.218 21 P C 0.429 177.748 177.300 0.032 0.000 1.146 21 P CA 1.296 64.409 63.100 0.022 0.000 0.820 21 P CB 0.253 31.964 31.700 0.018 0.000 0.778 22 E N -1.042 119.183 120.200 0.041 0.000 2.463 22 E HA 0.053 4.403 4.350 0.000 0.000 0.191 22 E C 0.017 176.659 176.600 0.070 0.000 1.083 22 E CA -0.279 56.151 56.400 0.049 0.000 0.872 22 E CB -0.344 29.381 29.700 0.042 0.000 0.966 22 E HN 0.156 nan 8.360 nan 0.000 0.491 23 L N 2.516 123.784 121.223 0.075 0.000 2.265 23 L HA 0.154 4.494 4.340 0.000 0.000 0.288 23 L C -0.120 176.821 176.870 0.117 0.000 1.058 23 L CA -0.735 54.170 54.840 0.107 0.000 0.809 23 L CB 0.654 42.780 42.059 0.112 0.000 1.179 23 L HN 0.192 nan 8.230 nan 0.000 0.429 24 H N 3.345 122.447 119.070 0.052 0.000 3.243 24 H HA -0.095 4.461 4.556 -0.000 0.000 0.267 24 H C 0.680 176.029 175.328 0.035 0.000 0.875 24 H CA 0.894 56.970 56.048 0.046 0.000 1.413 24 H CB 0.379 30.180 29.762 0.064 0.000 1.459 24 H HN 0.516 nan 8.280 nan 0.000 0.536 25 K N 3.626 123.852 120.400 -0.290 0.000 2.487 25 K HA 0.080 4.400 4.320 0.000 0.000 0.192 25 K C 1.350 177.693 176.600 -0.427 0.000 1.027 25 K CA 0.396 56.518 56.287 -0.275 0.000 1.054 25 K CB 0.617 33.027 32.500 -0.150 0.000 0.824 25 K HN 0.741 nan 8.250 nan 0.000 0.510 26 G N 1.214 109.411 108.800 -1.004 0.000 2.582 26 G HA2 0.130 4.090 3.960 0.000 0.000 0.232 26 G HA3 0.130 4.090 3.960 0.000 0.000 0.232 26 G C -0.650 174.090 174.900 -0.267 0.000 1.458 26 G CA -0.315 44.394 45.100 -0.652 0.000 1.062 26 G HN -0.031 nan 8.290 nan 0.000 0.566 27 K N 0.635 121.076 120.400 0.068 0.000 2.123 27 K HA 0.488 4.808 4.320 0.000 0.000 0.248 27 K C -2.081 174.698 176.600 0.297 0.000 0.969 27 K CA -1.797 54.578 56.287 0.147 0.000 0.882 27 K CB 1.638 34.203 32.500 0.109 0.000 1.080 27 K HN 0.221 nan 8.250 nan 0.000 0.441 28 P HA 0.048 nan 4.420 nan 0.000 0.274 28 P C -0.628 176.856 177.300 0.307 0.000 1.246 28 P CA -0.356 62.928 63.100 0.308 0.000 0.795 28 P CB 0.360 32.214 31.700 0.257 0.000 1.006 29 F N 1.548 121.587 119.950 0.149 0.000 2.516 29 F HA 0.222 4.749 4.527 0.000 0.000 0.351 29 F C 1.599 177.413 175.800 0.024 0.000 1.208 29 F CA -0.541 57.472 58.000 0.021 0.000 1.073 29 F CB -0.734 38.184 39.000 -0.137 0.000 1.203 29 F HN 0.477 nan 8.300 nan 0.000 0.602 30 A N 7.582 130.312 122.820 -0.151 0.000 1.894 30 A HA -0.185 4.135 4.320 0.000 0.000 0.220 30 A C -0.657 176.732 177.584 -0.325 0.000 1.237 30 A CA 1.632 53.553 52.037 -0.195 0.000 0.660 30 A CB -2.221 16.684 19.000 -0.159 0.000 0.835 30 A HN 0.640 nan 8.150 nan 0.000 0.461 31 P HA 0.108 nan 4.420 nan 0.000 0.277 31 P C 0.028 177.104 177.300 -0.373 0.000 1.617 31 P CA 0.798 63.587 63.100 -0.518 0.000 0.829 31 P CB -0.334 30.970 31.700 -0.661 0.000 1.774 32 L N -1.998 119.093 121.223 -0.221 0.000 3.927 32 L HA 0.210 4.550 4.340 0.000 0.000 0.374 32 L C 0.823 177.671 176.870 -0.037 0.000 1.168 32 L CA -0.051 54.743 54.840 -0.077 0.000 1.318 32 L CB 0.327 42.400 42.059 0.025 0.000 1.640 32 L HN -0.048 nan 8.230 nan 0.000 0.634 33 L N 0.937 122.137 121.223 -0.039 0.000 2.454 33 L HA 0.353 4.693 4.340 0.000 0.000 0.256 33 L C 0.162 177.009 176.870 -0.038 0.000 1.136 33 L CA -0.056 54.773 54.840 -0.019 0.000 0.804 33 L CB 0.818 42.886 42.059 0.015 0.000 1.181 33 L HN 0.180 nan 8.230 nan 0.000 0.469 34 E N 0.160 120.359 120.200 -0.002 0.000 2.931 34 E HA 0.194 4.544 4.350 0.000 0.000 0.327 34 E C -0.554 176.087 176.600 0.068 0.000 1.078 34 E CA -0.586 55.823 56.400 0.015 0.000 0.974 34 E CB 0.432 30.126 29.700 -0.010 0.000 1.338 34 E HN 0.560 nan 8.360 nan 0.000 0.395 35 K N 0.357 120.797 120.400 0.067 0.000 1.662 35 K HA -0.302 4.018 4.320 0.000 0.000 0.637 35 K C -0.634 176.036 176.600 0.117 0.000 1.779 35 K CA 1.678 58.011 56.287 0.077 0.000 1.097 35 K CB -0.412 32.123 32.500 0.058 0.000 1.876 35 K HN 0.480 nan 8.250 nan 0.000 0.629 36 N N -1.427 117.329 118.700 0.093 0.000 2.223 36 N HA 0.005 4.745 4.740 0.000 0.000 0.309 36 N C -1.518 174.026 175.510 0.055 0.000 0.844 36 N CA 0.941 54.044 53.050 0.088 0.000 0.672 36 N CB 0.525 39.060 38.487 0.079 0.000 2.157 36 N HN 0.641 nan 8.380 nan 0.000 0.984 37 S N 1.925 117.656 115.700 0.052 0.000 3.098 37 S HA -0.110 4.360 4.470 0.000 0.000 0.805 37 S C -0.492 174.129 174.600 0.036 0.000 0.883 37 S CA 0.141 58.366 58.200 0.042 0.000 1.384 37 S CB -0.498 62.724 63.200 0.037 0.000 1.040 37 S HN 0.237 nan 8.310 nan 0.000 0.525 38 K N 2.177 122.601 120.400 0.040 0.000 2.276 38 K HA 0.406 4.726 4.320 0.000 0.000 0.259 38 K C 1.644 178.261 176.600 0.028 0.000 1.001 38 K CA 0.103 56.413 56.287 0.037 0.000 0.927 38 K CB 0.703 33.232 32.500 0.047 0.000 0.969 38 K HN 0.780 nan 8.250 nan 0.000 0.490 39 S N -0.435 115.279 115.700 0.023 0.000 2.691 39 S HA 0.158 4.628 4.470 0.000 0.000 0.241 39 S C 1.275 175.886 174.600 0.019 0.000 1.077 39 S CA 0.606 58.817 58.200 0.018 0.000 0.900 39 S CB 0.025 63.231 63.200 0.010 0.000 0.805 39 S HN 0.825 nan 8.310 nan 0.000 0.529 40 G N 0.894 109.707 108.800 0.022 0.000 2.175 40 G HA2 0.177 4.137 3.960 0.000 0.000 0.244 40 G HA3 0.177 4.137 3.960 0.000 0.000 0.244 40 G C 1.238 176.148 174.900 0.017 0.000 0.982 40 G CA 0.435 45.550 45.100 0.024 0.000 0.641 40 G HN 1.925 nan 8.290 nan 0.000 0.527 41 G N -1.426 107.380 108.800 0.011 0.000 2.132 41 G HA2 -0.106 3.854 3.960 0.000 0.000 0.234 41 G HA3 -0.106 3.854 3.960 0.000 0.000 0.234 41 G C 0.315 175.215 174.900 -0.000 0.000 0.989 41 G CA 1.046 46.147 45.100 0.002 0.000 0.676 41 G HN 0.953 nan 8.290 nan 0.000 0.522 42 R N -0.075 120.427 120.500 0.004 0.000 2.549 42 R HA 0.704 5.044 4.340 0.000 0.000 0.267 42 R C 0.712 177.012 176.300 -0.000 0.000 1.045 42 R CA -0.312 55.790 56.100 0.004 0.000 1.115 42 R CB 0.485 30.790 30.300 0.008 0.000 1.121 42 R HN 0.431 nan 8.270 nan 0.000 0.543 43 N N -0.983 117.717 118.700 -0.000 0.000 2.879 43 N HA 0.169 4.909 4.740 0.000 0.000 0.329 43 N C 0.174 175.684 175.510 -0.000 0.000 1.337 43 N CA -0.796 52.252 53.050 -0.003 0.000 0.844 43 N CB 0.738 39.221 38.487 -0.006 0.000 1.236 43 N HN 0.360 nan 8.380 nan 0.000 0.601 44 N N 0.621 119.320 118.700 -0.002 0.000 2.244 44 N HA -0.104 4.636 4.740 0.000 0.000 0.183 44 N C 0.566 176.078 175.510 0.002 0.000 1.016 44 N CA 0.979 54.029 53.050 0.001 0.000 0.866 44 N CB -0.546 37.940 38.487 -0.001 0.000 0.980 44 N HN 0.496 nan 8.380 nan 0.000 0.430 45 N N 0.324 119.025 118.700 0.002 0.000 2.457 45 N HA -0.015 4.725 4.740 0.000 0.000 0.180 45 N C 1.053 176.566 175.510 0.005 0.000 1.050 45 N CA 0.969 54.021 53.050 0.003 0.000 0.906 45 N CB 0.318 38.807 38.487 0.004 0.000 0.968 45 N HN 0.305 nan 8.380 nan 0.000 0.445 46 G N 1.130 109.934 108.800 0.006 0.000 2.141 46 G HA2 -0.265 3.695 3.960 0.000 0.000 0.231 46 G HA3 -0.265 3.695 3.960 0.000 0.000 0.231 46 G C 0.032 174.937 174.900 0.009 0.000 0.984 46 G CA -0.284 44.821 45.100 0.007 0.000 0.660 46 G HN 0.270 nan 8.290 nan 0.000 0.525 47 R N -0.082 120.424 120.500 0.009 0.000 2.349 47 R HA 0.645 4.985 4.340 0.000 0.000 0.299 47 R C 0.976 177.283 176.300 0.012 0.000 1.027 47 R CA -0.696 55.411 56.100 0.013 0.000 0.958 47 R CB 0.502 30.812 30.300 0.016 0.000 1.047 47 R HN 0.284 nan 8.270 nan 0.000 0.468 48 I N 3.357 123.936 120.570 0.015 0.000 2.578 48 I HA -0.081 4.089 4.170 0.000 0.000 0.286 48 I C 1.527 177.652 176.117 0.014 0.000 1.126 48 I CA 0.366 61.672 61.300 0.010 0.000 1.380 48 I CB 0.755 38.760 38.000 0.009 0.000 1.408 48 I HN 0.849 nan 8.210 nan 0.000 0.532 49 T N 0.440 114.993 114.554 -0.002 0.000 2.939 49 T HA 0.002 4.352 4.350 0.000 0.000 0.254 49 T C 0.914 175.599 174.700 -0.026 0.000 1.041 49 T CA 0.452 62.543 62.100 -0.015 0.000 1.142 49 T CB 0.099 68.949 68.868 -0.030 0.000 0.874 49 T HN 0.470 nan 8.240 nan 0.000 0.452 50 T N 2.850 117.385 114.554 -0.031 0.000 2.842 50 T HA 0.495 4.845 4.350 0.000 0.000 0.308 50 T C -0.017 174.632 174.700 -0.085 0.000 1.041 50 T CA -0.703 61.368 62.100 -0.049 0.000 0.964 50 T CB 1.243 70.090 68.868 -0.035 0.000 0.972 50 T HN 0.297 nan 8.240 nan 0.000 0.460 51 R N 1.502 121.897 120.500 -0.175 0.000 3.016 51 R HA 0.098 4.438 4.340 0.000 0.000 0.285 51 R C -0.097 175.982 176.300 -0.368 0.000 1.041 51 R CA -0.140 55.737 56.100 -0.371 0.000 1.196 51 R CB -0.169 29.684 30.300 -0.745 0.000 1.160 51 R HN 0.815 nan 8.270 nan 0.000 0.530 52 H N -0.785 118.309 119.070 0.039 0.000 2.630 52 H HA -0.166 4.390 4.556 0.000 0.000 0.301 52 H C -0.534 174.810 175.328 0.026 0.000 0.887 52 H CA 0.540 56.605 56.048 0.027 0.000 0.977 52 H CB -1.183 28.595 29.762 0.026 0.000 1.596 52 H HN 0.505 nan 8.280 nan 0.000 0.320 53 I N 1.281 121.913 120.570 0.103 0.000 2.784 53 I HA 0.429 4.599 4.170 0.000 0.000 0.274 53 I C -0.152 175.997 176.117 0.053 0.000 1.578 53 I CA 0.518 61.860 61.300 0.069 0.000 1.200 53 I CB 0.231 38.258 38.000 0.046 0.000 1.592 53 I HN 0.709 nan 8.210 nan 0.000 0.409 54 G N 3.620 112.454 108.800 0.057 0.000 2.562 54 G HA2 0.571 4.531 3.960 0.000 0.000 0.190 54 G HA3 0.571 4.531 3.960 0.000 0.000 0.190 54 G C 0.553 175.489 174.900 0.061 0.000 1.196 54 G CA 0.134 45.265 45.100 0.052 0.000 0.986 54 G HN 1.404 nan 8.290 nan 0.000 0.512 55 G N 0.051 108.885 108.800 0.058 0.000 2.669 55 G HA2 0.280 4.240 3.960 0.000 0.000 0.365 55 G HA3 0.280 4.240 3.960 0.000 0.000 0.365 55 G C 1.948 176.902 174.900 0.089 0.000 1.119 55 G CA 2.599 47.740 45.100 0.068 0.000 0.908 55 G HN 2.816 nan 8.290 nan 0.000 0.615 56 G N -1.553 107.319 108.800 0.120 0.000 2.806 56 G HA2 0.050 4.010 3.960 0.000 0.000 0.236 56 G HA3 0.050 4.010 3.960 0.000 0.000 0.236 56 G C 0.198 175.202 174.900 0.173 0.000 1.387 56 G CA 1.103 46.300 45.100 0.160 0.000 0.884 56 G HN 1.699 nan 8.290 nan 0.000 0.560 57 H N 0.081 119.216 119.070 0.107 0.000 3.507 57 H HA 0.508 5.064 4.556 -0.000 0.000 0.166 57 H C 1.789 177.153 175.328 0.060 0.000 1.583 57 H CA 0.699 56.792 56.048 0.075 0.000 1.663 57 H CB 0.852 30.652 29.762 0.063 0.000 0.934 57 H HN 0.429 nan 8.280 nan 0.000 0.872 58 K N -0.096 120.592 120.400 0.480 0.000 2.141 58 K HA 0.078 4.398 4.320 0.000 0.000 0.202 58 K C -0.384 176.262 176.600 0.076 0.000 1.045 58 K CA 0.593 57.001 56.287 0.201 0.000 0.971 58 K CB 0.044 32.628 32.500 0.141 0.000 0.795 58 K HN 0.570 nan 8.250 nan 0.000 0.459 59 Q N -0.156 119.641 119.800 -0.005 0.000 2.398 59 Q HA -0.192 4.148 4.340 0.000 0.000 0.355 59 Q C -1.287 174.743 176.000 0.049 0.000 1.334 59 Q CA 0.366 56.179 55.803 0.018 0.000 0.993 59 Q CB -1.412 27.352 28.738 0.043 0.000 1.112 59 Q HN 0.408 nan 8.270 nan 0.000 0.305 60 A N 3.361 126.212 122.820 0.051 0.000 2.279 60 A HA 0.357 4.677 4.320 0.000 0.000 0.306 60 A C -0.584 177.095 177.584 0.158 0.000 1.300 60 A CA -0.393 51.699 52.037 0.090 0.000 0.925 60 A CB 0.283 19.321 19.000 0.062 0.000 1.152 60 A HN 0.461 nan 8.150 nan 0.000 0.544 61 Y N 2.975 123.287 120.300 0.019 0.000 2.610 61 Y HA 0.201 4.751 4.550 -0.000 0.000 0.332 61 Y C 0.940 176.861 175.900 0.036 0.000 1.201 61 Y CA -0.034 58.078 58.100 0.020 0.000 1.465 61 Y CB 0.355 38.833 38.460 0.030 0.000 1.283 61 Y HN 0.860 nan 8.280 nan 0.000 0.563 62 R N 3.022 123.526 120.500 0.008 0.000 1.222 62 R HA 0.323 4.663 4.340 0.000 0.000 0.089 62 R C 0.547 176.593 176.300 -0.424 0.000 1.314 62 R CA 0.246 56.279 56.100 -0.110 0.000 2.025 62 R CB -0.090 30.169 30.300 -0.067 0.000 0.991 62 R HN 0.638 nan 8.270 nan 0.000 0.686 63 I N -2.015 118.454 120.570 -0.168 0.000 4.317 63 I HA 0.106 4.276 4.170 0.000 0.000 0.289 63 I C 1.084 177.111 176.117 -0.149 0.000 1.164 63 I CA 0.587 61.768 61.300 -0.199 0.000 1.312 63 I CB -0.133 37.862 38.000 -0.009 0.000 1.569 63 I HN 0.298 nan 8.210 nan 0.000 0.450 64 V N 1.106 121.006 119.914 -0.024 0.000 0.651 64 V HA -0.395 3.725 4.120 0.000 0.000 0.092 64 V C 0.270 176.177 176.094 -0.311 0.000 1.306 64 V CA 2.092 64.250 62.300 -0.237 0.000 3.223 64 V CB -1.593 29.897 31.823 -0.554 0.000 0.459 64 V HN 0.847 nan 8.190 nan 0.000 0.455 65 D N -0.851 119.225 120.400 -0.541 0.000 4.030 65 D HA -0.099 4.541 4.640 0.000 0.000 0.222 65 D C -0.434 175.624 176.300 -0.404 0.000 1.288 65 D CA 1.011 54.816 54.000 -0.325 0.000 0.865 65 D CB -1.491 39.242 40.800 -0.112 0.000 0.486 65 D HN 0.574 nan 8.370 nan 0.000 0.213 66 F N 2.514 122.483 119.950 0.032 0.000 2.714 66 F HA 0.298 4.825 4.527 -0.000 0.000 0.294 66 F C 2.265 178.067 175.800 0.004 0.000 1.120 66 F CA -0.161 57.844 58.000 0.007 0.000 1.398 66 F CB -0.160 38.837 39.000 -0.005 0.000 1.120 66 F HN 0.166 nan 8.300 nan 0.000 0.589 67 K N 0.454 120.963 120.400 0.181 0.000 2.057 67 K HA -0.041 4.279 4.320 0.000 0.000 0.207 67 K C 0.452 177.092 176.600 0.067 0.000 1.049 67 K CA 0.568 56.917 56.287 0.104 0.000 0.931 67 K CB -0.193 32.351 32.500 0.074 0.000 0.714 67 K HN -0.138 nan 8.250 nan 0.000 0.440 68 R N 1.553 122.085 120.500 0.053 0.000 3.059 68 R HA -0.196 4.144 4.340 0.000 0.000 0.251 68 R C -0.530 175.798 176.300 0.046 0.000 0.886 68 R CA 0.210 56.343 56.100 0.055 0.000 0.634 68 R CB -1.684 28.656 30.300 0.067 0.000 1.282 68 R HN 0.397 nan 8.270 nan 0.000 0.487 69 N N 1.252 119.962 118.700 0.016 0.000 1.971 69 N HA -0.004 4.736 4.740 0.000 0.000 0.231 69 N C 0.393 175.896 175.510 -0.012 0.000 1.062 69 N CA -0.108 52.942 53.050 0.000 0.000 1.093 69 N CB -0.152 38.324 38.487 -0.020 0.000 1.429 69 N HN 0.248 nan 8.380 nan 0.000 0.556 70 K N 1.392 121.746 120.400 -0.078 0.000 3.491 70 K HA -0.191 4.129 4.320 0.000 0.000 0.271 70 K C -1.114 175.476 176.600 -0.017 0.000 0.852 70 K CA 0.283 56.483 56.287 -0.145 0.000 0.651 70 K CB -0.956 31.279 32.500 -0.442 0.000 1.568 70 K HN 0.293 nan 8.250 nan 0.000 0.452 71 D N -0.413 119.993 120.400 0.010 0.000 2.360 71 D HA 0.247 4.887 4.640 0.000 0.000 0.242 71 D C 1.387 177.714 176.300 0.045 0.000 1.184 71 D CA 1.191 55.217 54.000 0.043 0.000 0.930 71 D CB 0.523 41.338 40.800 0.025 0.000 1.161 71 D HN 0.394 nan 8.370 nan 0.000 0.447 72 G N 0.041 108.872 108.800 0.051 0.000 2.186 72 G HA2 -0.223 3.737 3.960 0.000 0.000 0.266 72 G HA3 -0.223 3.737 3.960 0.000 0.000 0.266 72 G C 0.043 174.979 174.900 0.061 0.000 0.982 72 G CA 0.100 45.225 45.100 0.043 0.000 0.670 72 G HN 0.343 nan 8.290 nan 0.000 0.533 73 I N 1.679 122.316 120.570 0.112 0.000 2.410 73 I HA 0.362 4.532 4.170 0.000 0.000 0.286 73 I C -1.946 174.300 176.117 0.214 0.000 1.009 73 I CA -3.201 58.201 61.300 0.170 0.000 1.111 73 I CB 1.411 39.532 38.000 0.201 0.000 1.262 73 I HN -0.109 nan 8.210 nan 0.000 0.443 74 P HA 0.505 nan 4.420 nan 0.000 0.274 74 P C -0.911 176.301 177.300 -0.148 0.000 1.246 74 P CA -0.271 62.810 63.100 -0.031 0.000 0.795 74 P CB 2.017 33.703 31.700 -0.024 0.000 1.006 75 A N 0.416 123.063 122.820 -0.289 0.000 2.594 75 A HA 0.546 4.866 4.320 0.000 0.000 0.296 75 A C -0.980 176.449 177.584 -0.260 0.000 1.061 75 A CA -0.622 51.182 52.037 -0.389 0.000 0.689 75 A CB 1.308 19.725 19.000 -0.972 0.000 1.280 75 A HN 0.323 nan 8.150 nan 0.000 0.406 76 V N 0.818 120.617 119.914 -0.192 0.000 2.357 76 V HA 0.642 4.762 4.120 0.000 0.000 0.284 76 V C 0.478 176.492 176.094 -0.134 0.000 1.018 76 V CA -0.577 61.641 62.300 -0.136 0.000 0.841 76 V CB 0.554 32.320 31.823 -0.095 0.000 0.991 76 V HN 1.648 nan 8.190 nan 0.000 0.437 77 V N 1.945 121.789 119.914 -0.117 0.000 2.546 77 V HA 0.069 4.189 4.120 0.000 0.000 0.279 77 V C 1.316 177.358 176.094 -0.087 0.000 0.968 77 V CA 0.461 62.705 62.300 -0.094 0.000 1.157 77 V CB -0.929 30.858 31.823 -0.060 0.000 0.938 77 V HN 0.980 nan 8.190 nan 0.000 0.464 78 E N 4.601 124.735 120.200 -0.111 0.000 2.110 78 E HA -0.088 4.262 4.350 0.000 0.000 0.193 78 E C 0.997 177.538 176.600 -0.099 0.000 0.988 78 E CA 1.718 58.046 56.400 -0.119 0.000 0.804 78 E CB 0.178 29.771 29.700 -0.177 0.000 0.745 78 E HN 0.995 nan 8.360 nan 0.000 0.458 79 R N -1.242 119.210 120.500 -0.081 0.000 2.741 79 R HA 0.424 4.764 4.340 0.000 0.000 0.274 79 R C -1.564 174.739 176.300 0.005 0.000 1.029 79 R CA -0.735 55.335 56.100 -0.049 0.000 0.880 79 R CB 0.593 30.818 30.300 -0.126 0.000 1.264 79 R HN -0.112 nan 8.270 nan 0.000 0.465 80 L N 1.801 123.050 121.223 0.043 0.000 2.353 80 L HA 0.450 4.790 4.340 0.000 0.000 0.270 80 L C -0.234 176.704 176.870 0.113 0.000 1.003 80 L CA -0.549 54.331 54.840 0.067 0.000 0.862 80 L CB 1.676 43.771 42.059 0.060 0.000 1.221 80 L HN 0.642 nan 8.230 nan 0.000 0.430 81 E N 1.430 121.696 120.200 0.110 0.000 2.330 81 E HA 0.267 4.617 4.350 0.000 0.000 0.256 81 E C -1.447 175.234 176.600 0.136 0.000 1.146 81 E CA -0.644 55.848 56.400 0.153 0.000 0.945 81 E CB 1.860 31.641 29.700 0.136 0.000 1.182 81 E HN 0.331 nan 8.360 nan 0.000 0.480 82 Y N 0.557 120.870 120.300 0.022 0.000 2.409 82 Y HA 0.261 4.811 4.550 -0.000 0.000 0.339 82 Y C -1.025 174.857 175.900 -0.030 0.000 1.033 82 Y CA -0.666 57.435 58.100 0.001 0.000 1.094 82 Y CB 1.512 39.982 38.460 0.016 0.000 1.210 82 Y HN 0.285 nan 8.280 nan 0.000 0.456 83 D N 6.608 126.592 120.400 -0.692 0.000 2.549 83 D HA 0.344 4.984 4.640 0.000 0.000 0.251 83 D C -2.406 173.526 176.300 -0.614 0.000 1.153 83 D CA -2.359 51.354 54.000 -0.478 0.000 0.861 83 D CB 2.576 43.197 40.800 -0.297 0.000 1.207 83 D HN 0.352 nan 8.370 nan 0.000 0.543 84 P HA 0.107 nan 4.420 nan 0.000 0.236 84 P C 0.201 177.454 177.300 -0.079 0.000 1.177 84 P CA 0.472 63.506 63.100 -0.110 0.000 0.773 84 P CB 0.441 32.171 31.700 0.050 0.000 0.878 85 N N -0.631 118.014 118.700 -0.092 0.000 2.373 85 N HA 0.021 4.761 4.740 0.000 0.000 0.181 85 N C 0.724 176.176 175.510 -0.096 0.000 1.082 85 N CA 0.168 53.166 53.050 -0.087 0.000 0.885 85 N CB 0.088 38.521 38.487 -0.090 0.000 0.977 85 N HN 0.225 nan 8.380 nan 0.000 0.462 86 R N -1.399 119.027 120.500 -0.123 0.000 2.831 86 R HA 0.464 4.804 4.340 0.000 0.000 0.266 86 R C 0.170 176.357 176.300 -0.188 0.000 1.051 86 R CA -0.502 55.528 56.100 -0.117 0.000 0.943 86 R CB 0.664 30.926 30.300 -0.062 0.000 1.228 86 R HN -0.024 nan 8.270 nan 0.000 0.467 87 S N 0.047 115.622 115.700 -0.208 0.000 2.406 87 S HA 0.128 4.598 4.470 0.000 0.000 0.224 87 S C 1.265 175.691 174.600 -0.290 0.000 1.030 87 S CA 0.215 58.186 58.200 -0.381 0.000 0.958 87 S CB -0.234 62.646 63.200 -0.533 0.000 0.811 87 S HN 0.773 nan 8.310 nan 0.000 0.489 88 A N 1.979 124.703 122.820 -0.161 0.000 2.364 88 A HA 0.347 4.667 4.320 0.000 0.000 0.258 88 A C 0.152 177.675 177.584 -0.101 0.000 1.131 88 A CA -0.267 51.723 52.037 -0.079 0.000 0.800 88 A CB -0.250 18.748 19.000 -0.003 0.000 1.086 88 A HN 0.620 nan 8.150 nan 0.000 0.508 89 N N 0.354 119.027 118.700 -0.045 0.000 2.558 89 N HA 0.264 5.004 4.740 0.000 0.000 0.242 89 N C -0.695 174.784 175.510 -0.052 0.000 0.979 89 N CA -0.659 52.362 53.050 -0.048 0.000 0.931 89 N CB 0.603 39.103 38.487 0.022 0.000 1.122 89 N HN 0.498 nan 8.380 nan 0.000 0.508 90 I N 2.380 122.873 120.570 -0.127 0.000 2.948 90 I HA -0.089 4.081 4.170 0.000 0.000 0.303 90 I C 0.492 176.559 176.117 -0.083 0.000 1.224 90 I CA 0.755 61.941 61.300 -0.190 0.000 1.442 90 I CB 0.179 37.908 38.000 -0.453 0.000 1.328 90 I HN 0.506 nan 8.210 nan 0.000 0.578 91 A N 7.219 130.038 122.820 -0.002 0.000 2.398 91 A HA 0.537 4.857 4.320 0.000 0.000 0.301 91 A C -0.476 177.243 177.584 0.225 0.000 1.041 91 A CA -0.588 51.503 52.037 0.090 0.000 0.711 91 A CB 1.295 20.325 19.000 0.050 0.000 1.240 91 A HN 0.559 nan 8.150 nan 0.000 0.420 92 L N 2.501 123.845 121.223 0.202 0.000 2.348 92 L HA 0.468 4.808 4.340 0.000 0.000 0.200 92 L C 1.267 178.119 176.870 -0.031 0.000 1.154 92 L CA 1.540 56.420 54.840 0.067 0.000 0.856 92 L CB 0.894 42.889 42.059 -0.107 0.000 1.297 92 L HN 1.012 nan 8.230 nan 0.000 0.550 93 V N -1.056 118.781 119.914 -0.129 0.000 4.121 93 V HA 0.234 4.354 4.120 0.000 0.000 0.162 93 V C -0.442 175.540 176.094 -0.186 0.000 1.393 93 V CA 0.299 62.508 62.300 -0.152 0.000 1.131 93 V CB -0.137 31.613 31.823 -0.121 0.000 1.170 93 V HN 0.886 nan 8.190 nan 0.000 0.598 94 L N 1.611 122.760 121.223 -0.123 0.000 3.181 94 L HA -0.188 4.152 4.340 0.000 0.000 0.603 94 L C -0.814 176.032 176.870 -0.041 0.000 1.006 94 L CA 0.612 55.406 54.840 -0.076 0.000 1.280 94 L CB -0.883 41.091 42.059 -0.142 0.000 1.439 94 L HN 0.500 nan 8.230 nan 0.000 0.722 95 Y N 4.301 124.553 120.300 -0.081 0.000 2.262 95 Y HA 0.316 4.866 4.550 0.000 0.000 0.368 95 Y C 1.682 177.553 175.900 -0.049 0.000 1.352 95 Y CA -0.123 57.944 58.100 -0.055 0.000 1.760 95 Y CB 0.221 38.654 38.460 -0.045 0.000 1.627 95 Y HN 0.431 nan 8.280 nan 0.000 0.606 96 K N -0.174 120.318 120.400 0.153 0.000 2.361 96 K HA -0.041 4.279 4.320 0.000 0.000 0.196 96 K C 0.694 177.330 176.600 0.060 0.000 1.039 96 K CA 0.683 57.010 56.287 0.067 0.000 1.001 96 K CB -0.103 32.424 32.500 0.046 0.000 0.795 96 K HN 0.559 nan 8.250 nan 0.000 0.495 97 D N 0.606 121.055 120.400 0.082 0.000 2.352 97 D HA -0.015 4.625 4.640 0.000 0.000 0.232 97 D C 1.099 177.408 176.300 0.016 0.000 1.055 97 D CA 0.739 54.756 54.000 0.028 0.000 0.891 97 D CB 0.089 40.884 40.800 -0.009 0.000 0.897 97 D HN 0.395 nan 8.370 nan 0.000 0.529 98 G N 0.560 109.379 108.800 0.032 0.000 2.320 98 G HA2 -0.328 3.632 3.960 0.000 0.000 0.242 98 G HA3 -0.328 3.632 3.960 0.000 0.000 0.242 98 G C 0.474 175.384 174.900 0.018 0.000 1.033 98 G CA 0.376 45.487 45.100 0.017 0.000 0.620 98 G HN 0.495 nan 8.290 nan 0.000 0.517 99 E N 1.080 121.288 120.200 0.014 0.000 2.392 99 E HA 0.508 4.858 4.350 0.000 0.000 0.256 99 E C 0.597 177.226 176.600 0.047 0.000 1.145 99 E CA -0.348 56.052 56.400 -0.000 0.000 0.929 99 E CB 0.208 29.858 29.700 -0.084 0.000 0.998 99 E HN 0.575 nan 8.360 nan 0.000 0.442 100 R N 2.287 122.797 120.500 0.017 0.000 2.659 100 R HA 0.380 4.720 4.340 0.000 0.000 0.290 100 R C -0.707 175.545 176.300 -0.080 0.000 1.253 100 R CA -0.681 55.398 56.100 -0.035 0.000 1.010 100 R CB 0.917 31.070 30.300 -0.244 0.000 1.236 100 R HN 0.408 nan 8.270 nan 0.000 0.413 101 R N 1.292 121.785 120.500 -0.012 0.000 2.751 101 R HA 0.505 4.845 4.340 0.000 0.000 0.217 101 R C -0.557 175.662 176.300 -0.135 0.000 1.436 101 R CA -0.647 55.417 56.100 -0.061 0.000 1.006 101 R CB 0.427 30.744 30.300 0.028 0.000 2.065 101 R HN 0.339 nan 8.270 nan 0.000 0.525 102 Y N -0.644 119.648 120.300 -0.014 0.000 2.650 102 Y HA 0.629 5.179 4.550 -0.000 0.000 0.331 102 Y C -0.097 175.757 175.900 -0.076 0.000 1.082 102 Y CA -1.059 57.010 58.100 -0.051 0.000 1.171 102 Y CB 1.487 39.903 38.460 -0.072 0.000 1.326 102 Y HN 0.258 nan 8.280 nan 0.000 0.513 103 I N 0.694 121.350 120.570 0.143 0.000 2.842 103 I HA 0.050 4.220 4.170 0.000 0.000 0.297 103 I C -0.283 175.830 176.117 -0.007 0.000 1.380 103 I CA -0.711 60.603 61.300 0.023 0.000 1.018 103 I CB 2.377 40.403 38.000 0.043 0.000 1.311 103 I HN 0.396 nan 8.210 nan 0.000 0.439 104 L N 4.286 125.503 121.223 -0.011 0.000 2.079 104 L HA 0.020 4.360 4.340 0.000 0.000 0.210 104 L C 0.976 177.888 176.870 0.070 0.000 1.081 104 L CA 2.040 56.897 54.840 0.029 0.000 0.752 104 L CB -0.664 41.436 42.059 0.069 0.000 0.896 104 L HN 0.875 nan 8.230 nan 0.000 0.433 105 A N -1.531 121.352 122.820 0.104 0.000 1.997 105 A HA -0.049 4.271 4.320 0.000 0.000 0.385 105 A C -2.167 175.480 177.584 0.104 0.000 0.995 105 A CA -0.057 52.032 52.037 0.086 0.000 0.566 105 A CB -2.039 16.990 19.000 0.048 0.000 2.157 105 A HN 0.209 nan 8.150 nan 0.000 0.333 106 P HA 0.284 nan 4.420 nan 0.000 0.307 106 P C 1.154 178.426 177.300 -0.047 0.000 1.306 106 P CA -0.211 62.859 63.100 -0.051 0.000 0.742 106 P CB 0.633 32.241 31.700 -0.153 0.000 1.349 107 K N 0.268 120.615 120.400 -0.090 0.000 2.006 107 K HA -0.097 4.223 4.320 0.000 0.000 0.231 107 K C 1.200 177.784 176.600 -0.028 0.000 0.989 107 K CA 2.081 58.338 56.287 -0.050 0.000 1.076 107 K CB -1.552 30.905 32.500 -0.071 0.000 0.715 107 K HN 0.676 nan 8.250 nan 0.000 0.490 108 G N 0.010 108.790 108.800 -0.033 0.000 2.403 108 G HA2 0.444 4.404 3.960 0.000 0.000 0.259 108 G HA3 0.444 4.404 3.960 0.000 0.000 0.259 108 G C -0.057 174.833 174.900 -0.017 0.000 1.244 108 G CA 0.196 45.283 45.100 -0.021 0.000 0.849 108 G HN 0.635 nan 8.290 nan 0.000 0.532 109 L N 0.021 121.238 121.223 -0.010 0.000 3.814 109 L HA 0.368 4.708 4.340 0.000 0.000 0.397 109 L C 0.190 177.056 176.870 -0.007 0.000 1.269 109 L CA -0.837 53.997 54.840 -0.009 0.000 1.213 109 L CB -0.691 41.367 42.059 -0.001 0.000 1.369 109 L HN 0.515 nan 8.230 nan 0.000 0.581 110 K N 3.005 123.401 120.400 -0.006 0.000 2.401 110 K HA 0.171 4.491 4.320 0.000 0.000 0.267 110 K C 0.931 177.525 176.600 -0.009 0.000 1.140 110 K CA 0.899 57.183 56.287 -0.004 0.000 1.199 110 K CB 0.470 32.967 32.500 -0.005 0.000 0.822 110 K HN 0.516 nan 8.250 nan 0.000 0.488 111 A N 4.269 127.086 122.820 -0.005 0.000 2.589 111 A HA 0.159 4.479 4.320 0.000 0.000 0.259 111 A C 1.175 178.745 177.584 -0.023 0.000 1.000 111 A CA 1.016 53.045 52.037 -0.014 0.000 0.847 111 A CB -0.807 18.189 19.000 -0.006 0.000 0.885 111 A HN 1.303 nan 8.150 nan 0.000 0.508 112 G N 2.416 111.194 108.800 -0.036 0.000 2.148 112 G HA2 -0.006 3.954 3.960 0.000 0.000 0.120 112 G HA3 -0.006 3.954 3.960 0.000 0.000 0.120 112 G C -0.562 174.313 174.900 -0.042 0.000 1.034 112 G CA 0.053 45.129 45.100 -0.039 0.000 0.710 112 G HN 0.796 nan 8.290 nan 0.000 0.495 113 D N 0.323 120.694 120.400 -0.048 0.000 2.326 113 D HA 0.603 5.243 4.640 0.000 0.000 0.248 113 D C 0.338 176.597 176.300 -0.069 0.000 1.001 113 D CA -0.214 53.757 54.000 -0.049 0.000 0.961 113 D CB 0.845 41.621 40.800 -0.040 0.000 1.183 113 D HN 0.236 nan 8.370 nan 0.000 0.502 114 Q N 0.365 120.126 119.800 -0.066 0.000 2.274 114 Q HA 0.674 5.014 4.340 0.000 0.000 0.260 114 Q C -0.462 175.487 176.000 -0.084 0.000 0.974 114 Q CA -0.751 55.001 55.803 -0.085 0.000 0.876 114 Q CB 2.578 31.276 28.738 -0.067 0.000 1.297 114 Q HN 0.482 nan 8.270 nan 0.000 0.446 115 I N -1.390 119.108 120.570 -0.120 0.000 2.610 115 I HA 0.479 4.649 4.170 0.000 0.000 0.289 115 I C -0.957 175.096 176.117 -0.107 0.000 1.163 115 I CA -0.804 60.437 61.300 -0.098 0.000 1.044 115 I CB 2.072 40.015 38.000 -0.094 0.000 1.251 115 I HN 0.539 nan 8.210 nan 0.000 0.424 116 Q N 3.438 123.213 119.800 -0.041 0.000 2.934 116 Q HA 0.835 5.175 4.340 0.000 0.000 0.219 116 Q C -1.016 175.006 176.000 0.037 0.000 1.024 116 Q CA -0.698 55.107 55.803 0.003 0.000 0.928 116 Q CB 2.032 30.777 28.738 0.011 0.000 1.594 116 Q HN 0.946 nan 8.270 nan 0.000 0.485 117 S N -1.428 114.306 115.700 0.058 0.000 2.579 117 S HA 0.737 5.207 4.470 0.000 0.000 0.290 117 S C -0.652 173.975 174.600 0.046 0.000 1.123 117 S CA -0.372 57.863 58.200 0.057 0.000 0.894 117 S CB 1.147 64.397 63.200 0.084 0.000 1.095 117 S HN 1.119 nan 8.310 nan 0.000 0.450 118 G N 0.558 109.377 108.800 0.032 0.000 2.359 118 G HA2 0.365 4.325 3.960 0.000 0.000 0.293 118 G HA3 0.365 4.325 3.960 0.000 0.000 0.293 118 G C 0.063 174.972 174.900 0.015 0.000 1.300 118 G CA -0.119 44.994 45.100 0.022 0.000 0.888 118 G HN 1.352 nan 8.290 nan 0.000 0.541 119 V N 0.896 120.816 119.914 0.010 0.000 2.282 119 V HA -0.158 3.962 4.120 0.000 0.000 0.249 119 V C 2.769 178.867 176.094 0.007 0.000 1.057 119 V CA 3.214 65.517 62.300 0.006 0.000 1.032 119 V CB -0.789 31.036 31.823 0.003 0.000 0.645 119 V HN 0.894 nan 8.190 nan 0.000 0.447 120 D N 0.535 120.940 120.400 0.008 0.000 2.110 120 D HA 0.088 4.728 4.640 0.000 0.000 0.202 120 D C 1.522 177.827 176.300 0.008 0.000 0.975 120 D CA 1.150 55.154 54.000 0.007 0.000 0.839 120 D CB -0.779 40.025 40.800 0.007 0.000 0.996 120 D HN 0.550 nan 8.370 nan 0.000 0.464 121 A N 1.177 124.004 122.820 0.012 0.000 5.468 121 A HA 0.089 4.409 4.320 0.000 0.000 0.338 121 A C 0.877 178.465 177.584 0.007 0.000 1.722 121 A CA 2.713 54.758 52.037 0.013 0.000 0.740 121 A CB -1.528 17.482 19.000 0.016 0.000 1.424 121 A HN 1.616 nan 8.150 nan 0.000 0.408 122 A N -2.824 120.000 122.820 0.006 0.000 2.730 122 A HA 0.559 4.879 4.320 0.000 0.000 0.280 122 A C -0.122 177.462 177.584 0.001 0.000 1.307 122 A CA 0.410 52.447 52.037 0.001 0.000 0.933 122 A CB -0.482 18.517 19.000 -0.002 0.000 1.431 122 A HN 2.499 nan 8.150 nan 0.000 0.601 123 I N 1.567 122.138 120.570 0.002 0.000 3.549 123 I HA 0.019 4.189 4.170 0.000 0.000 0.333 123 I C 0.200 176.315 176.117 -0.003 0.000 1.232 123 I CA 1.854 63.155 61.300 0.001 0.000 1.557 123 I CB -0.479 37.521 38.000 -0.001 0.000 1.338 123 I HN 0.656 nan 8.210 nan 0.000 0.456 124 K N 8.201 128.600 120.400 -0.002 0.000 2.639 124 K HA 0.452 4.772 4.320 0.000 0.000 0.279 124 K C -3.132 173.465 176.600 -0.005 0.000 0.976 124 K CA -1.310 54.972 56.287 -0.008 0.000 0.861 124 K CB 2.119 34.613 32.500 -0.010 0.000 1.436 124 K HN 0.244 nan 8.250 nan 0.000 0.400 125 P HA 0.083 nan 4.420 nan 0.000 0.263 125 P C 0.077 177.376 177.300 -0.002 0.000 1.195 125 P CA 1.108 64.197 63.100 -0.020 0.000 0.762 125 P CB 0.235 31.910 31.700 -0.042 0.000 0.799 126 G N 2.123 110.942 108.800 0.031 0.000 2.545 126 G HA2 -0.177 3.783 3.960 0.000 0.000 0.279 126 G HA3 -0.177 3.783 3.960 0.000 0.000 0.279 126 G C -0.559 174.361 174.900 0.034 0.000 1.131 126 G CA -0.642 44.488 45.100 0.050 0.000 1.100 126 G HN 0.664 nan 8.290 nan 0.000 0.525 127 N N -0.164 118.568 118.700 0.053 0.000 2.752 127 N HA 0.345 5.085 4.740 0.000 0.000 0.268 127 N C -0.049 175.492 175.510 0.052 0.000 1.190 127 N CA -0.093 52.980 53.050 0.038 0.000 0.897 127 N CB 1.084 39.584 38.487 0.021 0.000 1.515 127 N HN 0.302 nan 8.380 nan 0.000 0.567 128 T N 2.091 116.679 114.554 0.056 0.000 2.908 128 T HA 0.329 4.679 4.350 0.000 0.000 0.301 128 T C 0.233 174.957 174.700 0.041 0.000 1.019 128 T CA 0.199 62.331 62.100 0.054 0.000 1.152 128 T CB 0.313 69.216 68.868 0.059 0.000 0.966 128 T HN 0.364 nan 8.240 nan 0.000 0.540 129 L N 4.797 126.040 121.223 0.034 0.000 2.705 129 L HA 0.336 4.676 4.340 0.000 0.000 0.260 129 L C -2.531 174.347 176.870 0.014 0.000 0.921 129 L CA -2.167 52.687 54.840 0.023 0.000 0.948 129 L CB 2.865 44.938 42.059 0.022 0.000 1.427 129 L HN 0.413 nan 8.230 nan 0.000 0.432 130 P HA 0.106 nan 4.420 nan 0.000 0.270 130 P C 0.712 178.007 177.300 -0.009 0.000 1.242 130 P CA -0.219 62.877 63.100 -0.007 0.000 0.768 130 P CB 0.986 32.679 31.700 -0.013 0.000 0.820 131 M N 2.475 122.067 119.600 -0.014 0.000 2.327 131 M HA -0.254 4.226 4.480 0.000 0.000 0.258 131 M C 2.076 178.367 176.300 -0.014 0.000 1.079 131 M CA 1.859 57.152 55.300 -0.012 0.000 1.056 131 M CB -0.600 31.989 32.600 -0.019 0.000 1.387 131 M HN 0.269 nan 8.290 nan 0.000 0.423 132 R N 0.836 121.323 120.500 -0.022 0.000 2.249 132 R HA -0.125 4.215 4.340 0.000 0.000 0.230 132 R C 1.118 177.413 176.300 -0.008 0.000 1.121 132 R CA 1.593 57.682 56.100 -0.018 0.000 0.997 132 R CB -0.229 30.057 30.300 -0.023 0.000 0.867 132 R HN 0.472 nan 8.270 nan 0.000 0.465 133 N N -0.361 118.336 118.700 -0.005 0.000 2.557 133 N HA 0.054 4.794 4.740 0.000 0.000 0.217 133 N C 0.419 175.930 175.510 0.002 0.000 1.062 133 N CA 0.396 53.446 53.050 -0.001 0.000 0.863 133 N CB -0.254 38.233 38.487 0.001 0.000 1.390 133 N HN 0.259 nan 8.380 nan 0.000 0.445 134 I N 2.008 122.580 120.570 0.003 0.000 2.872 134 I HA 0.170 4.340 4.170 0.000 0.000 0.291 134 I C -2.130 173.989 176.117 0.004 0.000 1.216 134 I CA -1.107 60.197 61.300 0.006 0.000 1.424 134 I CB 0.071 38.078 38.000 0.010 0.000 1.351 134 I HN -0.074 nan 8.210 nan 0.000 0.592 135 P HA 0.094 nan 4.420 nan 0.000 0.282 135 P C -0.738 176.565 177.300 0.005 0.000 1.273 135 P CA -0.190 62.912 63.100 0.003 0.000 0.809 135 P CB 0.198 31.898 31.700 0.000 0.000 1.246 136 V N -2.567 117.350 119.914 0.005 0.000 3.204 136 V HA 0.567 4.687 4.120 0.000 0.000 0.316 136 V C 1.288 177.385 176.094 0.006 0.000 1.160 136 V CA -0.012 62.292 62.300 0.007 0.000 1.044 136 V CB 0.396 32.224 31.823 0.009 0.000 1.136 136 V HN 0.866 nan 8.190 nan 0.000 0.455 137 G N 1.280 110.085 108.800 0.009 0.000 2.280 137 G HA2 -0.271 3.689 3.960 0.000 0.000 0.282 137 G HA3 -0.271 3.689 3.960 0.000 0.000 0.282 137 G C 0.397 175.296 174.900 -0.001 0.000 1.000 137 G CA 0.806 45.910 45.100 0.007 0.000 0.751 137 G HN 0.686 nan 8.290 nan 0.000 0.515 138 S N -0.546 115.155 115.700 0.001 0.000 2.617 138 S HA 0.448 4.918 4.470 0.000 0.000 0.269 138 S C 1.928 176.522 174.600 -0.009 0.000 1.292 138 S CA 0.228 58.423 58.200 -0.009 0.000 1.010 138 S CB 1.270 64.470 63.200 -0.001 0.000 0.944 138 S HN 0.717 nan 8.310 nan 0.000 0.536 139 T N -0.252 114.276 114.554 -0.043 0.000 2.867 139 T HA 0.005 4.355 4.350 0.000 0.000 0.268 139 T C 1.053 175.768 174.700 0.025 0.000 1.057 139 T CA 0.727 62.784 62.100 -0.073 0.000 1.136 139 T CB -0.798 67.962 68.868 -0.181 0.000 0.874 139 T HN 0.580 nan 8.240 nan 0.000 0.466 140 V N 0.605 120.542 119.914 0.038 0.000 0.691 140 V HA -0.229 3.891 4.120 0.000 0.000 0.092 140 V C 0.483 176.686 176.094 0.182 0.000 0.767 140 V CA 1.226 63.583 62.300 0.095 0.000 3.096 140 V CB -1.400 30.482 31.823 0.099 0.000 0.181 140 V HN 1.052 nan 8.190 nan 0.000 0.060 141 H N -0.718 118.397 119.070 0.074 0.000 3.432 141 H HA 0.216 4.772 4.556 0.000 0.000 0.277 141 H C 0.101 175.475 175.328 0.077 0.000 1.555 141 H CA -0.203 55.898 56.048 0.090 0.000 1.232 141 H CB 0.429 30.235 29.762 0.073 0.000 1.859 141 H HN 0.991 nan 8.280 nan 0.000 0.844 142 N N 1.988 120.568 118.700 -0.199 0.000 2.328 142 N HA 0.013 4.753 4.740 0.000 0.000 0.290 142 N C -0.949 174.539 175.510 -0.036 0.000 1.355 142 N CA 0.261 53.205 53.050 -0.177 0.000 1.009 142 N CB -0.078 38.235 38.487 -0.290 0.000 1.426 142 N HN 0.350 nan 8.380 nan 0.000 0.488 143 V N 2.309 122.223 119.914 -0.000 0.000 2.834 143 V HA 0.143 4.263 4.120 0.000 0.000 0.301 143 V C 0.735 176.819 176.094 -0.017 0.000 1.066 143 V CA -0.554 61.748 62.300 0.003 0.000 1.052 143 V CB 1.181 33.010 31.823 0.009 0.000 1.021 143 V HN 0.681 nan 8.190 nan 0.000 0.480 144 E N 3.053 123.241 120.200 -0.021 0.000 2.109 144 E HA 0.249 4.599 4.350 0.000 0.000 0.278 144 E C 0.647 177.220 176.600 -0.045 0.000 0.954 144 E CA -0.689 55.694 56.400 -0.028 0.000 0.779 144 E CB 0.997 30.687 29.700 -0.017 0.000 1.093 144 E HN 0.582 nan 8.360 nan 0.000 0.401 145 M N 2.675 122.250 119.600 -0.041 0.000 2.800 145 M HA -0.187 4.293 4.480 0.000 0.000 0.271 145 M C 0.827 177.089 176.300 -0.063 0.000 1.059 145 M CA 2.021 57.298 55.300 -0.038 0.000 1.071 145 M CB -0.972 31.622 32.600 -0.011 0.000 1.227 145 M HN 0.443 nan 8.290 nan 0.000 0.505 146 K N -0.606 119.770 120.400 -0.041 0.000 2.155 146 K HA 0.086 4.406 4.320 0.000 0.000 0.237 146 K C -1.368 175.192 176.600 -0.067 0.000 1.040 146 K CA -1.304 54.952 56.287 -0.051 0.000 0.912 146 K CB -0.106 32.387 32.500 -0.010 0.000 1.137 146 K HN 0.066 nan 8.250 nan 0.000 0.498 147 P HA -0.166 nan 4.420 nan 0.000 0.215 147 P C 0.521 177.798 177.300 -0.038 0.000 1.157 147 P CA 1.723 64.782 63.100 -0.067 0.000 0.874 147 P CB 0.168 31.832 31.700 -0.061 0.000 0.790 148 G N -1.162 107.626 108.800 -0.021 0.000 4.683 148 G HA2 0.162 4.122 3.960 0.000 0.000 0.273 148 G HA3 0.162 4.122 3.960 0.000 0.000 0.273 148 G C 0.880 175.782 174.900 0.004 0.000 1.065 148 G CA -0.218 44.879 45.100 -0.006 0.000 0.837 148 G HN 0.154 nan 8.290 nan 0.000 0.526 149 K N 0.266 120.666 120.400 0.000 0.000 1.979 149 K HA 0.280 4.600 4.320 0.000 0.000 0.213 149 K C 1.459 178.071 176.600 0.020 0.000 1.036 149 K CA 1.690 57.980 56.287 0.005 0.000 0.954 149 K CB -0.029 32.468 32.500 -0.005 0.000 0.743 149 K HN 0.343 nan 8.250 nan 0.000 0.443 150 G N -1.083 107.728 108.800 0.017 0.000 4.820 150 G HA2 0.229 4.189 3.960 0.000 0.000 0.223 150 G HA3 0.229 4.189 3.960 0.000 0.000 0.223 150 G C -0.275 174.648 174.900 0.038 0.000 1.029 150 G CA -0.158 44.976 45.100 0.058 0.000 1.144 150 G HN 0.637 nan 8.290 nan 0.000 0.618 151 G N 0.196 109.003 108.800 0.011 0.000 2.345 151 G HA2 -0.097 3.863 3.960 0.000 0.000 0.205 151 G HA3 -0.097 3.863 3.960 0.000 0.000 0.205 151 G C 0.355 175.185 174.900 -0.117 0.000 0.534 151 G CA 0.604 45.697 45.100 -0.011 0.000 0.968 151 G HN 0.805 nan 8.290 nan 0.000 0.330 152 Q N 0.578 120.305 119.800 -0.121 0.000 2.159 152 Q HA 0.443 4.783 4.340 0.000 0.000 0.217 152 Q C 0.837 176.770 176.000 -0.112 0.000 0.818 152 Q CA -0.089 55.610 55.803 -0.173 0.000 1.008 152 Q CB 1.123 29.773 28.738 -0.147 0.000 1.148 152 Q HN 0.617 nan 8.270 nan 0.000 0.491 153 L N 0.629 121.809 121.223 -0.072 0.000 2.329 153 L HA 0.699 5.039 4.340 0.000 0.000 0.279 153 L C -0.064 176.793 176.870 -0.022 0.000 1.014 153 L CA -1.136 53.681 54.840 -0.039 0.000 0.814 153 L CB 1.603 43.653 42.059 -0.015 0.000 1.257 153 L HN 0.204 nan 8.230 nan 0.000 0.424 154 A N 2.756 125.570 122.820 -0.009 0.000 2.416 154 A HA -0.224 4.096 4.320 0.000 0.000 0.293 154 A C 1.044 178.645 177.584 0.028 0.000 1.452 154 A CA 1.126 53.179 52.037 0.025 0.000 0.738 154 A CB -1.078 17.977 19.000 0.092 0.000 1.123 154 A HN 0.949 nan 8.150 nan 0.000 0.389 155 R N 0.522 121.020 120.500 -0.005 0.000 2.103 155 R HA 0.179 4.519 4.340 0.000 0.000 0.212 155 R C 1.659 177.981 176.300 0.038 0.000 1.107 155 R CA 0.923 57.028 56.100 0.007 0.000 1.025 155 R CB -0.051 30.231 30.300 -0.029 0.000 0.929 155 R HN 0.795 nan 8.270 nan 0.000 0.456 156 S N 0.272 115.976 115.700 0.006 0.000 2.572 156 S HA 0.194 4.664 4.470 0.000 0.000 0.262 156 S C 0.238 174.847 174.600 0.015 0.000 1.375 156 S CA -0.192 58.001 58.200 -0.013 0.000 0.996 156 S CB 0.357 63.543 63.200 -0.025 0.000 0.892 156 S HN 0.350 nan 8.310 nan 0.000 0.562 157 A N 1.469 124.273 122.820 -0.028 0.000 2.448 157 A HA 0.503 4.823 4.320 0.000 0.000 0.239 157 A C 1.691 179.309 177.584 0.057 0.000 1.080 157 A CA 0.280 52.325 52.037 0.014 0.000 0.779 157 A CB -1.203 17.771 19.000 -0.043 0.000 1.026 157 A HN 2.178 nan 8.150 nan 0.000 0.499 158 G N 0.183 109.038 108.800 0.092 0.000 2.284 158 G HA2 -0.292 3.668 3.960 0.000 0.000 0.268 158 G HA3 -0.292 3.668 3.960 0.000 0.000 0.268 158 G C 0.808 175.747 174.900 0.065 0.000 0.980 158 G CA 1.910 47.077 45.100 0.111 0.000 0.631 158 G HN 2.196 nan 8.290 nan 0.000 0.548 159 T N -1.011 113.558 114.554 0.024 0.000 2.856 159 T HA 0.563 4.913 4.350 0.000 0.000 0.306 159 T C -0.202 174.536 174.700 0.063 0.000 1.062 159 T CA 0.761 62.812 62.100 -0.082 0.000 1.083 159 T CB 1.470 70.335 68.868 -0.005 0.000 0.984 159 T HN 1.932 nan 8.240 nan 0.000 0.542 160 Y N -1.968 118.384 120.300 0.086 0.000 2.721 160 Y HA 0.518 5.068 4.550 0.000 0.000 0.357 160 Y C -1.091 174.846 175.900 0.062 0.000 1.183 160 Y CA -1.648 56.505 58.100 0.089 0.000 1.231 160 Y CB -0.260 38.223 38.460 0.039 0.000 1.390 160 Y HN 0.520 nan 8.280 nan 0.000 0.488 161 V N 0.901 121.002 119.914 0.312 0.000 5.444 161 V HA 0.621 4.741 4.120 0.000 0.000 0.274 161 V C -0.508 175.724 176.094 0.229 0.000 1.471 161 V CA -0.320 62.103 62.300 0.205 0.000 0.701 161 V CB 1.218 33.113 31.823 0.119 0.000 1.362 161 V HN 0.834 nan 8.190 nan 0.000 0.406 162 Q N 0.421 120.299 119.800 0.130 0.000 3.115 162 Q HA 0.143 4.483 4.340 0.000 0.000 0.195 162 Q C -1.782 174.253 176.000 0.059 0.000 0.832 162 Q CA -0.400 55.457 55.803 0.090 0.000 1.287 162 Q CB 0.537 29.337 28.738 0.102 0.000 1.605 162 Q HN 0.594 nan 8.270 nan 0.000 0.620 163 I N 4.093 124.689 120.570 0.043 0.000 2.872 163 I HA -0.092 4.078 4.170 0.000 0.000 0.287 163 I C 1.273 177.407 176.117 0.029 0.000 1.197 163 I CA 0.628 61.947 61.300 0.031 0.000 1.390 163 I CB 0.006 38.019 38.000 0.022 0.000 1.400 163 I HN 0.477 nan 8.210 nan 0.000 0.544 164 V N 5.831 125.764 119.914 0.031 0.000 3.174 164 V HA 0.308 4.428 4.120 0.000 0.000 0.254 164 V C 0.864 176.973 176.094 0.025 0.000 1.120 164 V CA 1.187 63.504 62.300 0.029 0.000 1.114 164 V CB -0.010 31.833 31.823 0.032 0.000 0.756 164 V HN 0.964 nan 8.190 nan 0.000 0.467 165 A N 0.650 123.485 122.820 0.025 0.000 2.522 165 A HA 0.722 5.042 4.320 0.000 0.000 0.294 165 A C -1.079 176.522 177.584 0.028 0.000 1.001 165 A CA -0.815 51.236 52.037 0.024 0.000 0.642 165 A CB 1.000 20.015 19.000 0.025 0.000 1.326 165 A HN 0.333 nan 8.150 nan 0.000 0.435 166 R N 0.932 121.449 120.500 0.028 0.000 2.510 166 R HA 0.659 4.999 4.340 0.000 0.000 0.294 166 R C -2.139 174.185 176.300 0.040 0.000 1.056 166 R CA -0.627 55.494 56.100 0.035 0.000 0.918 166 R CB 1.603 31.916 30.300 0.023 0.000 1.187 166 R HN 0.398 nan 8.270 nan 0.000 0.437 167 D N 3.065 123.499 120.400 0.056 0.000 2.477 167 D HA 0.402 5.042 4.640 0.000 0.000 0.239 167 D C 0.934 177.273 176.300 0.065 0.000 1.102 167 D CA 0.807 54.837 54.000 0.049 0.000 0.901 167 D CB 1.518 42.340 40.800 0.037 0.000 1.026 167 D HN 0.889 nan 8.370 nan 0.000 0.515 168 G N 2.180 111.013 108.800 0.054 0.000 2.779 168 G HA2 -0.271 3.689 3.960 0.000 0.000 0.284 168 G HA3 -0.271 3.689 3.960 0.000 0.000 0.284 168 G C 0.946 175.893 174.900 0.078 0.000 1.326 168 G CA 0.167 45.304 45.100 0.061 0.000 0.983 168 G HN 0.716 nan 8.290 nan 0.000 0.555 169 A N -0.918 121.984 122.820 0.136 0.000 2.348 169 A HA 0.702 5.022 4.320 0.000 0.000 0.224 169 A C 0.353 178.001 177.584 0.108 0.000 1.227 169 A CA 0.691 52.801 52.037 0.121 0.000 0.885 169 A CB 0.214 19.300 19.000 0.144 0.000 0.933 169 A HN 0.747 nan 8.150 nan 0.000 0.506 170 Y N -1.521 118.758 120.300 -0.035 0.000 2.509 170 Y HA 0.565 5.115 4.550 -0.000 0.000 0.341 170 Y C -0.172 175.701 175.900 -0.044 0.000 1.038 170 Y CA -1.204 56.862 58.100 -0.057 0.000 1.089 170 Y CB 2.032 40.454 38.460 -0.064 0.000 1.241 170 Y HN -0.144 nan 8.280 nan 0.000 0.468 171 V N 1.756 121.694 119.914 0.040 0.000 2.487 171 V HA 0.289 4.409 4.120 0.000 0.000 0.298 171 V C -0.260 175.855 176.094 0.036 0.000 1.028 171 V CA -0.908 61.407 62.300 0.024 0.000 0.860 171 V CB 1.808 33.619 31.823 -0.021 0.000 0.991 171 V HN 0.793 nan 8.190 nan 0.000 0.427 172 T N 7.385 121.967 114.554 0.047 0.000 2.891 172 T HA 0.485 4.835 4.350 0.000 0.000 0.315 172 T C -0.370 174.352 174.700 0.036 0.000 1.054 172 T CA -0.547 61.581 62.100 0.047 0.000 0.958 172 T CB -0.478 68.419 68.868 0.049 0.000 1.008 172 T HN 0.478 nan 8.240 nan 0.000 0.521 173 L N 2.447 123.689 121.223 0.033 0.000 2.331 173 L HA 0.719 5.059 4.340 0.000 0.000 0.268 173 L C 0.013 176.909 176.870 0.043 0.000 1.015 173 L CA -1.351 53.511 54.840 0.037 0.000 0.807 173 L CB 0.919 42.998 42.059 0.034 0.000 1.293 173 L HN 0.566 nan 8.230 nan 0.000 0.451 174 R N 1.165 121.695 120.500 0.051 0.000 2.320 174 R HA 0.579 4.919 4.340 0.000 0.000 0.319 174 R C -0.425 175.907 176.300 0.054 0.000 0.969 174 R CA -0.574 55.556 56.100 0.051 0.000 0.857 174 R CB 0.912 31.245 30.300 0.055 0.000 1.160 174 R HN 0.738 nan 8.270 nan 0.000 0.491 175 L N 2.489 123.734 121.223 0.037 0.000 2.394 175 L HA 0.101 4.441 4.340 0.000 0.000 0.229 175 L C 1.962 178.832 176.870 -0.001 0.000 1.225 175 L CA -0.291 54.562 54.840 0.022 0.000 0.829 175 L CB 0.170 42.237 42.059 0.013 0.000 1.195 175 L HN 0.550 nan 8.230 nan 0.000 0.548 176 R N 0.251 120.724 120.500 -0.045 0.000 2.153 176 R HA -0.058 4.282 4.340 0.000 0.000 0.218 176 R C 1.893 178.157 176.300 -0.061 0.000 1.072 176 R CA 1.236 57.272 56.100 -0.106 0.000 0.990 176 R CB -0.310 29.886 30.300 -0.174 0.000 0.889 176 R HN 0.787 nan 8.270 nan 0.000 0.452 177 S N -0.594 115.087 115.700 -0.032 0.000 2.851 177 S HA 0.076 4.546 4.470 0.000 0.000 0.227 177 S C 1.172 175.770 174.600 -0.002 0.000 0.958 177 S CA 0.500 58.690 58.200 -0.016 0.000 0.990 177 S CB -0.253 62.942 63.200 -0.008 0.000 0.790 177 S HN 0.455 nan 8.310 nan 0.000 0.509 178 G N 0.791 109.592 108.800 0.001 0.000 2.186 178 G HA2 -0.352 3.608 3.960 0.000 0.000 0.266 178 G HA3 -0.352 3.608 3.960 0.000 0.000 0.266 178 G C -0.135 174.776 174.900 0.020 0.000 0.982 178 G CA 0.619 45.728 45.100 0.015 0.000 0.670 178 G HN 0.784 nan 8.290 nan 0.000 0.533 179 E N -0.569 119.643 120.200 0.018 0.000 2.343 179 E HA 0.562 4.912 4.350 0.000 0.000 0.269 179 E C 0.056 176.675 176.600 0.032 0.000 1.047 179 E CA -0.899 55.516 56.400 0.025 0.000 0.874 179 E CB 0.335 30.049 29.700 0.024 0.000 1.033 179 E HN 0.061 nan 8.360 nan 0.000 0.409 180 M N 4.276 123.898 119.600 0.037 0.000 2.080 180 M HA 0.268 4.748 4.480 0.000 0.000 0.350 180 M C -0.522 175.811 176.300 0.054 0.000 1.143 180 M CA -0.204 55.121 55.300 0.042 0.000 1.064 180 M CB 0.540 33.164 32.600 0.039 0.000 1.429 180 M HN 0.322 nan 8.290 nan 0.000 0.418 181 R N 2.520 123.052 120.500 0.055 0.000 2.758 181 R HA 0.637 4.977 4.340 0.000 0.000 0.265 181 R C -0.750 175.588 176.300 0.062 0.000 1.016 181 R CA -0.565 55.576 56.100 0.068 0.000 1.040 181 R CB 1.545 31.879 30.300 0.056 0.000 1.152 181 R HN 0.538 nan 8.270 nan 0.000 0.503 182 K N 0.677 121.118 120.400 0.068 0.000 2.443 182 K HA 0.409 4.729 4.320 0.000 0.000 0.252 182 K C -1.106 175.448 176.600 -0.076 0.000 0.933 182 K CA -0.593 55.726 56.287 0.052 0.000 0.792 182 K CB 2.627 35.206 32.500 0.132 0.000 1.185 182 K HN 0.199 nan 8.250 nan 0.000 0.425 183 V N 1.893 121.735 119.914 -0.119 0.000 3.204 183 V HA 0.206 4.326 4.120 0.000 0.000 0.316 183 V C 0.388 176.141 176.094 -0.568 0.000 1.160 183 V CA -0.353 61.770 62.300 -0.294 0.000 1.044 183 V CB 1.964 33.677 31.823 -0.184 0.000 1.136 183 V HN 0.824 nan 8.190 nan 0.000 0.455 184 E N 1.454 121.257 120.200 -0.661 0.000 2.494 184 E HA 0.206 4.556 4.350 0.000 0.000 0.193 184 E C 1.302 177.608 176.600 -0.489 0.000 1.074 184 E CA 0.742 56.617 56.400 -0.875 0.000 0.867 184 E CB 0.267 29.618 29.700 -0.582 0.000 0.924 184 E HN 0.888 nan 8.360 nan 0.000 0.502 185 A N 1.662 124.297 122.820 -0.309 0.000 1.691 185 A HA -0.298 4.022 4.320 0.000 0.000 0.227 185 A C 0.982 178.494 177.584 -0.121 0.000 0.423 185 A CA 1.889 53.828 52.037 -0.162 0.000 1.102 185 A CB -1.643 17.284 19.000 -0.123 0.000 1.455 185 A HN 0.419 nan 8.150 nan 0.000 0.714 186 D N 0.666 120.985 120.400 -0.135 0.000 2.644 186 D HA 0.262 4.902 4.640 0.000 0.000 0.252 186 D C -0.144 176.106 176.300 -0.083 0.000 1.254 186 D CA 1.029 54.975 54.000 -0.089 0.000 0.884 186 D CB -0.802 39.948 40.800 -0.083 0.000 1.034 186 D HN 0.598 nan 8.370 nan 0.000 0.473 187 C N 0.901 120.151 119.300 -0.084 0.000 2.379 187 C HA 0.393 4.853 4.460 0.000 0.000 0.323 187 C C 0.903 175.872 174.990 -0.034 0.000 1.262 187 C CA -1.345 57.634 59.018 -0.065 0.000 1.581 187 C CB 1.364 29.051 27.740 -0.089 0.000 2.221 187 C HN 0.273 nan 8.230 nan 0.000 0.497 188 R N 1.717 122.208 120.500 -0.016 0.000 2.827 188 R HA 0.470 4.810 4.340 0.000 0.000 0.269 188 R C 0.660 176.965 176.300 0.009 0.000 1.048 188 R CA 0.338 56.440 56.100 0.004 0.000 1.173 188 R CB 0.161 30.471 30.300 0.017 0.000 1.070 188 R HN 0.933 nan 8.270 nan 0.000 0.498 189 A N -0.337 122.498 122.820 0.026 0.000 2.011 189 A HA 0.081 4.401 4.320 0.000 0.000 0.170 189 A C 0.025 177.651 177.584 0.070 0.000 1.938 189 A CA 0.383 52.443 52.037 0.038 0.000 1.498 189 A CB -0.333 18.689 19.000 0.037 0.000 1.619 189 A HN 1.055 nan 8.150 nan 0.000 0.343 190 T N -1.233 113.365 114.554 0.073 0.000 0.541 190 T HA -0.079 4.271 4.350 0.000 0.000 0.774 190 T C -0.274 174.511 174.700 0.141 0.000 0.992 190 T CA 0.936 63.098 62.100 0.103 0.000 4.077 190 T CB -1.529 67.416 68.868 0.129 0.000 2.303 190 T HN 1.103 nan 8.240 nan 0.000 0.398 191 L N 2.883 124.169 121.223 0.105 0.000 2.365 191 L HA 0.804 5.144 4.340 0.000 0.000 0.267 191 L C 1.429 178.314 176.870 0.024 0.000 1.033 191 L CA 0.144 55.025 54.840 0.068 0.000 0.802 191 L CB 1.093 43.166 42.059 0.024 0.000 1.267 191 L HN 1.884 nan 8.230 nan 0.000 0.457 192 G N 0.507 109.271 108.800 -0.059 0.000 3.172 192 G HA2 -0.115 3.845 3.960 0.000 0.000 0.686 192 G HA3 -0.115 3.845 3.960 0.000 0.000 0.686 192 G C -0.691 173.972 174.900 -0.394 0.000 1.009 192 G CA -0.809 44.190 45.100 -0.167 0.000 0.787 192 G HN 0.623 nan 8.290 nan 0.000 0.559 193 E N 1.626 121.652 120.200 -0.291 0.000 2.392 193 E HA 0.367 4.717 4.350 0.000 0.000 0.264 193 E C 1.163 177.537 176.600 -0.376 0.000 1.024 193 E CA -0.460 55.802 56.400 -0.230 0.000 0.903 193 E CB 1.773 31.456 29.700 -0.028 0.000 0.963 193 E HN 1.075 nan 8.360 nan 0.000 0.432 194 V N 3.116 122.842 119.914 -0.313 0.000 3.083 194 V HA 0.045 4.165 4.120 0.000 0.000 0.303 194 V C 0.998 177.110 176.094 0.031 0.000 1.151 194 V CA 1.014 63.331 62.300 0.030 0.000 1.275 194 V CB 0.578 32.632 31.823 0.385 0.000 0.950 194 V HN 0.810 nan 8.190 nan 0.000 0.506 195 G N 3.776 112.608 108.800 0.052 0.000 2.529 195 G HA2 0.253 4.213 3.960 0.000 0.000 0.277 195 G HA3 0.253 4.213 3.960 0.000 0.000 0.277 195 G C 0.544 175.480 174.900 0.061 0.000 1.383 195 G CA 0.545 45.671 45.100 0.044 0.000 1.050 195 G HN 1.376 nan 8.290 nan 0.000 0.526 196 N N -2.237 116.502 118.700 0.064 0.000 3.788 196 N HA -0.332 4.408 4.740 0.000 0.000 0.214 196 N C 1.830 177.400 175.510 0.100 0.000 0.294 196 N CA 4.290 57.392 53.050 0.086 0.000 2.466 196 N CB -1.407 37.128 38.487 0.080 0.000 1.407 196 N HN 2.080 nan 8.380 nan 0.000 0.362 197 A N -1.101 121.788 122.820 0.115 0.000 1.691 197 A HA -0.412 3.908 4.320 0.000 0.000 0.227 197 A C 1.338 178.999 177.584 0.128 0.000 0.423 197 A CA 3.294 55.403 52.037 0.120 0.000 1.102 197 A CB -2.551 16.511 19.000 0.102 0.000 1.455 197 A HN 1.007 nan 8.150 nan 0.000 0.714 198 E N -0.257 120.009 120.200 0.110 0.000 2.463 198 E HA -0.155 4.195 4.350 0.000 0.000 0.201 198 E C 1.367 178.028 176.600 0.101 0.000 1.045 198 E CA 1.262 57.715 56.400 0.089 0.000 0.872 198 E CB -0.569 29.175 29.700 0.073 0.000 0.797 198 E HN 1.005 nan 8.360 nan 0.000 0.538 199 H N 2.852 121.954 119.070 0.052 0.000 2.426 199 H HA -0.150 4.406 4.556 -0.000 0.000 0.298 199 H C 1.917 177.274 175.328 0.049 0.000 1.107 199 H CA 2.089 58.170 56.048 0.056 0.000 1.298 199 H CB -0.257 29.537 29.762 0.053 0.000 1.377 199 H HN 0.390 nan 8.280 nan 0.000 0.519 200 M N -0.474 119.095 119.600 -0.052 0.000 2.804 200 M HA 0.043 4.523 4.480 0.000 0.000 0.208 200 M C -0.074 176.172 176.300 -0.089 0.000 1.109 200 M CA 0.699 55.938 55.300 -0.100 0.000 1.029 200 M CB 0.270 32.878 32.600 0.013 0.000 1.806 200 M HN 0.194 nan 8.290 nan 0.000 0.491 201 L N -0.022 121.137 121.223 -0.107 0.000 2.878 201 L HA 0.354 4.694 4.340 0.000 0.000 0.253 201 L C 0.650 177.484 176.870 -0.060 0.000 1.135 201 L CA 0.286 55.094 54.840 -0.053 0.000 0.943 201 L CB -0.215 41.836 42.059 -0.013 0.000 1.307 201 L HN 0.438 nan 8.230 nan 0.000 0.545 202 R N 0.155 120.585 120.500 -0.115 0.000 2.549 202 R HA -0.058 4.282 4.340 0.000 0.000 0.336 202 R C 1.273 177.550 176.300 -0.039 0.000 0.891 202 R CA -0.024 56.034 56.100 -0.070 0.000 1.102 202 R CB 0.813 31.044 30.300 -0.115 0.000 0.899 202 R HN -0.096 nan 8.270 nan 0.000 0.407 203 V N 4.923 124.837 119.914 -0.001 0.000 2.878 203 V HA -0.086 4.034 4.120 0.000 0.000 0.250 203 V C 1.493 177.593 176.094 0.009 0.000 1.075 203 V CA 1.498 63.805 62.300 0.011 0.000 1.096 203 V CB -0.467 31.380 31.823 0.039 0.000 0.724 203 V HN 0.973 nan 8.190 nan 0.000 0.467 204 L N -1.225 120.010 121.223 0.020 0.000 3.412 204 L HA -0.337 4.003 4.340 0.000 0.000 0.253 204 L C 1.607 178.473 176.870 -0.006 0.000 4.367 204 L CA 1.379 56.223 54.840 0.008 0.000 0.793 204 L CB -2.209 39.831 42.059 -0.032 0.000 3.488 204 L HN 0.600 nan 8.230 nan 0.000 0.786 205 G N 0.331 109.118 108.800 -0.023 0.000 2.652 205 G HA2 -0.339 3.621 3.960 0.000 0.000 0.278 205 G HA3 -0.339 3.621 3.960 0.000 0.000 0.278 205 G C -0.025 174.816 174.900 -0.099 0.000 1.263 205 G CA 0.758 45.839 45.100 -0.033 0.000 0.966 205 G HN 0.841 nan 8.290 nan 0.000 0.544 206 K N 1.350 121.692 120.400 -0.098 0.000 2.508 206 K HA 0.498 4.818 4.320 0.000 0.000 0.273 206 K C 1.592 178.062 176.600 -0.216 0.000 0.964 206 K CA 0.710 56.912 56.287 -0.143 0.000 0.948 206 K CB 0.438 32.862 32.500 -0.127 0.000 0.917 206 K HN 1.363 nan 8.250 nan 0.000 0.512 207 A N 2.584 125.279 122.820 -0.208 0.000 1.933 207 A HA -0.096 4.224 4.320 0.000 0.000 0.218 207 A C 2.311 179.676 177.584 -0.366 0.000 1.175 207 A CA 1.778 53.679 52.037 -0.226 0.000 0.628 207 A CB -1.422 17.480 19.000 -0.163 0.000 0.814 207 A HN 0.985 nan 8.150 nan 0.000 0.444 208 G N 0.098 108.614 108.800 -0.473 0.000 2.599 208 G HA2 -0.196 3.764 3.960 0.000 0.000 0.219 208 G HA3 -0.196 3.764 3.960 0.000 0.000 0.219 208 G C 1.826 175.811 174.900 -1.525 0.000 1.193 208 G CA 2.382 46.964 45.100 -0.862 0.000 0.778 208 G HN 0.983 nan 8.290 nan 0.000 0.589 209 A N 1.328 123.233 122.820 -1.526 0.000 1.870 209 A HA -0.070 4.250 4.320 0.000 0.000 0.219 209 A C 2.923 180.084 177.584 -0.704 0.000 1.286 209 A CA 3.650 55.000 52.037 -1.144 0.000 0.682 209 A CB -1.391 17.423 19.000 -0.311 0.000 0.844 209 A HN 1.374 nan 8.150 nan 0.000 0.460 210 A N -1.646 120.951 122.820 -0.372 0.000 1.917 210 A HA -0.239 4.081 4.320 0.000 0.000 0.219 210 A C 2.229 179.714 177.584 -0.165 0.000 1.182 210 A CA 2.136 54.064 52.037 -0.182 0.000 0.633 210 A CB -0.526 18.392 19.000 -0.138 0.000 0.819 210 A HN 0.467 nan 8.150 nan 0.000 0.448 211 R N -0.637 119.704 120.500 -0.266 0.000 2.075 211 R HA -0.176 4.164 4.340 0.000 0.000 0.230 211 R C 1.807 178.108 176.300 0.002 0.000 1.140 211 R CA 1.624 57.641 56.100 -0.137 0.000 0.928 211 R CB -1.412 28.793 30.300 -0.159 0.000 0.834 211 R HN 0.948 nan 8.270 nan 0.000 0.429 212 W N 0.640 121.951 121.300 0.019 0.000 3.316 212 W HA 0.172 4.832 4.660 -0.000 0.000 0.258 212 W C 0.858 177.411 176.519 0.057 0.000 1.330 212 W CA -0.464 56.892 57.345 0.019 0.000 1.595 212 W CB -0.679 28.781 29.460 -0.000 0.000 1.088 212 W HN -0.032 nan 8.180 nan 0.000 0.734 213 R N 0.513 121.191 120.500 0.296 0.000 2.437 213 R HA 0.272 4.612 4.340 0.000 0.000 0.257 213 R C 1.252 177.650 176.300 0.164 0.000 0.927 213 R CA 0.478 56.737 56.100 0.265 0.000 1.078 213 R CB 0.007 30.417 30.300 0.184 0.000 1.161 213 R HN 0.232 nan 8.270 nan 0.000 0.529 214 G N 0.944 109.827 108.800 0.137 0.000 2.248 214 G HA2 -0.193 3.767 3.960 0.000 0.000 0.252 214 G HA3 -0.193 3.767 3.960 0.000 0.000 0.252 214 G C -0.541 174.403 174.900 0.074 0.000 1.085 214 G CA 0.065 45.226 45.100 0.100 0.000 0.845 214 G HN 0.133 nan 8.290 nan 0.000 0.494 215 V N 1.496 121.442 119.914 0.054 0.000 2.439 215 V HA 0.422 4.542 4.120 0.000 0.000 0.277 215 V C 0.541 176.650 176.094 0.024 0.000 1.008 215 V CA -1.397 60.928 62.300 0.042 0.000 0.846 215 V CB 1.183 33.018 31.823 0.019 0.000 1.031 215 V HN 0.422 nan 8.190 nan 0.000 0.441 216 R N 4.379 124.912 120.500 0.055 0.000 2.738 216 R HA 0.367 4.707 4.340 0.000 0.000 0.268 216 R C -2.162 174.147 176.300 0.015 0.000 1.062 216 R CA -1.528 54.600 56.100 0.045 0.000 1.158 216 R CB 0.349 30.698 30.300 0.082 0.000 1.046 216 R HN 0.402 nan 8.270 nan 0.000 0.493 217 P HA 0.076 nan 4.420 nan 0.000 0.272 217 P C -0.646 176.591 177.300 -0.105 0.000 1.240 217 P CA -0.095 62.967 63.100 -0.063 0.000 0.791 217 P CB 0.516 32.187 31.700 -0.047 0.000 0.978 218 T N 0.714 115.142 114.554 -0.210 0.000 2.786 218 T HA 0.301 4.651 4.350 0.000 0.000 0.283 218 T C -0.170 174.446 174.700 -0.141 0.000 0.992 218 T CA -0.451 61.442 62.100 -0.344 0.000 0.954 218 T CB 0.745 69.250 68.868 -0.605 0.000 0.934 218 T HN 0.083 nan 8.240 nan 0.000 0.440 219 V N 5.232 125.120 119.914 -0.043 0.000 2.385 219 V HA 0.325 4.445 4.120 0.000 0.000 0.269 219 V C 0.790 176.847 176.094 -0.061 0.000 1.043 219 V CA -0.918 61.359 62.300 -0.039 0.000 0.906 219 V CB 0.186 32.001 31.823 -0.012 0.000 0.995 219 V HN 0.735 nan 8.190 nan 0.000 0.467 220 R N 2.970 123.416 120.500 -0.089 0.000 2.863 220 R HA 0.295 4.635 4.340 0.000 0.000 0.273 220 R C 1.626 177.783 176.300 -0.239 0.000 1.057 220 R CA 0.605 56.630 56.100 -0.125 0.000 1.191 220 R CB 0.111 30.361 30.300 -0.084 0.000 1.104 220 R HN 0.791 nan 8.270 nan 0.000 0.519 221 G N -0.870 107.689 108.800 -0.401 0.000 2.425 221 G HA2 -0.209 3.751 3.960 0.000 0.000 0.213 221 G HA3 -0.209 3.751 3.960 0.000 0.000 0.213 221 G C 1.135 175.831 174.900 -0.340 0.000 1.201 221 G CA 0.775 45.437 45.100 -0.729 0.000 0.799 221 G HN 0.580 nan 8.290 nan 0.000 0.534 222 T N 0.931 115.333 114.554 -0.253 0.000 3.320 222 T HA 0.285 4.635 4.350 0.000 0.000 0.262 222 T C 1.768 176.367 174.700 -0.168 0.000 1.187 222 T CA 1.323 63.260 62.100 -0.272 0.000 1.038 222 T CB -0.401 68.247 68.868 -0.368 0.000 0.939 222 T HN 0.305 nan 8.240 nan 0.000 0.550 223 A N 0.297 123.029 122.820 -0.146 0.000 2.324 223 A HA 0.513 4.833 4.320 0.000 0.000 0.220 223 A C 0.782 178.315 177.584 -0.085 0.000 1.209 223 A CA -0.316 51.661 52.037 -0.099 0.000 0.918 223 A CB 0.172 19.120 19.000 -0.086 0.000 0.959 223 A HN 0.656 nan 8.150 nan 0.000 0.507 224 M N -1.073 118.468 119.600 -0.098 0.000 2.762 224 M HA 0.505 4.985 4.480 0.000 0.000 0.306 224 M C -0.697 175.571 176.300 -0.053 0.000 1.223 224 M CA -0.866 54.394 55.300 -0.065 0.000 0.896 224 M CB 0.506 33.072 32.600 -0.056 0.000 1.684 224 M HN -0.006 nan 8.290 nan 0.000 0.491 225 N N 0.621 119.300 118.700 -0.035 0.000 2.424 225 N HA 0.253 4.993 4.740 0.000 0.000 0.257 225 N C -2.091 173.407 175.510 -0.018 0.000 1.250 225 N CA -0.948 52.085 53.050 -0.029 0.000 0.946 225 N CB 0.455 38.927 38.487 -0.025 0.000 1.175 225 N HN 0.407 nan 8.380 nan 0.000 0.477 226 P HA -0.233 nan 4.420 nan 0.000 0.215 226 P C 1.352 178.639 177.300 -0.022 0.000 1.163 226 P CA 1.249 64.343 63.100 -0.010 0.000 0.894 226 P CB -0.002 31.692 31.700 -0.011 0.000 0.791 227 V N -2.382 117.516 119.914 -0.026 0.000 2.794 227 V HA -0.207 3.913 4.120 0.000 0.000 0.260 227 V C 1.321 177.384 176.094 -0.052 0.000 1.103 227 V CA 2.322 64.600 62.300 -0.037 0.000 1.125 227 V CB -1.187 30.619 31.823 -0.029 0.000 0.702 227 V HN 0.040 nan 8.190 nan 0.000 0.494 228 D N -1.470 118.905 120.400 -0.042 0.000 2.380 228 D HA 0.186 4.826 4.640 0.000 0.000 0.212 228 D C 0.524 176.794 176.300 -0.049 0.000 1.021 228 D CA 0.711 54.681 54.000 -0.050 0.000 0.884 228 D CB 0.317 41.100 40.800 -0.028 0.000 1.001 228 D HN 0.675 nan 8.370 nan 0.000 0.506 229 H N -1.043 117.939 119.070 -0.145 0.000 3.085 229 H HA 0.158 4.714 4.556 0.000 0.000 0.356 229 H C -2.260 172.991 175.328 -0.128 0.000 1.178 229 H CA -1.150 54.787 56.048 -0.185 0.000 1.214 229 H CB 2.446 32.095 29.762 -0.188 0.000 1.881 229 H HN -0.352 nan 8.280 nan 0.000 0.538 230 P HA -0.132 nan 4.420 nan 0.000 0.216 230 P C 0.335 177.812 177.300 0.295 0.000 1.154 230 P CA 1.553 64.695 63.100 0.069 0.000 0.865 230 P CB -0.037 31.643 31.700 -0.032 0.000 0.789 231 H N -1.151 118.097 119.070 0.297 0.000 2.787 231 H HA 0.171 4.727 4.556 -0.000 0.000 0.302 231 H C 1.624 176.833 175.328 -0.199 0.000 1.098 231 H CA -0.668 55.298 56.048 -0.137 0.000 1.192 231 H CB -0.423 29.118 29.762 -0.368 0.000 1.316 231 H HN 0.163 nan 8.280 nan 0.000 0.590 232 G N 0.473 109.296 108.800 0.038 0.000 2.519 232 G HA2 0.237 4.197 3.960 0.000 0.000 0.161 232 G HA3 0.237 4.197 3.960 0.000 0.000 0.161 232 G C 0.524 175.382 174.900 -0.071 0.000 1.671 232 G CA 0.051 45.137 45.100 -0.023 0.000 1.028 232 G HN 0.624 nan 8.290 nan 0.000 0.486 233 G N -2.749 106.023 108.800 -0.046 0.000 2.916 233 G HA2 0.428 4.388 3.960 0.000 0.000 0.533 233 G HA3 0.428 4.388 3.960 0.000 0.000 0.533 233 G C 0.374 175.240 174.900 -0.057 0.000 1.516 233 G CA 0.366 45.437 45.100 -0.047 0.000 0.944 233 G HN 2.131 nan 8.290 nan 0.000 0.555 234 G N -1.862 106.913 108.800 -0.042 0.000 2.704 234 G HA2 0.662 4.622 3.960 0.000 0.000 0.118 234 G HA3 0.662 4.622 3.960 0.000 0.000 0.118 234 G C 0.161 175.046 174.900 -0.026 0.000 1.197 234 G CA 0.928 46.004 45.100 -0.040 0.000 1.152 234 G HN 1.909 nan 8.290 nan 0.000 0.571 235 E N -1.141 119.046 120.200 -0.022 0.000 2.868 235 E HA 0.043 4.393 4.350 0.000 0.000 0.278 235 E C 0.384 176.976 176.600 -0.013 0.000 1.009 235 E CA 2.319 58.710 56.400 -0.015 0.000 0.856 235 E CB -1.506 28.187 29.700 -0.012 0.000 1.428 235 E HN 2.443 nan 8.360 nan 0.000 0.423 236 G N -0.413 108.378 108.800 -0.016 0.000 2.720 236 G HA2 0.049 4.009 3.960 0.000 0.000 0.207 236 G HA3 0.049 4.009 3.960 0.000 0.000 0.207 236 G C 0.344 175.238 174.900 -0.010 0.000 1.068 236 G CA 0.031 45.124 45.100 -0.012 0.000 1.077 236 G HN 0.252 nan 8.290 nan 0.000 0.597 237 R N -0.366 120.124 120.500 -0.017 0.000 3.864 237 R HA -0.329 4.011 4.340 0.000 0.000 0.295 237 R C 1.151 177.443 176.300 -0.013 0.000 0.444 237 R CA 2.049 58.140 56.100 -0.014 0.000 1.092 237 R CB -1.890 28.413 30.300 0.005 0.000 0.912 237 R HN 1.648 nan 8.270 nan 0.000 0.587 238 N N -1.259 117.452 118.700 0.019 0.000 6.420 238 N HA -0.211 4.529 4.740 0.000 0.000 0.404 238 N C 0.211 175.778 175.510 0.095 0.000 0.965 238 N CA 1.544 54.619 53.050 0.042 0.000 1.925 238 N CB -0.895 37.599 38.487 0.010 0.000 0.731 238 N HN 0.493 nan 8.380 nan 0.000 0.511 239 F N -1.526 118.385 119.950 -0.066 0.000 1.811 239 F HA 0.275 4.802 4.527 0.000 0.000 0.239 239 F C 1.395 177.137 175.800 -0.097 0.000 1.269 239 F CA 2.045 59.985 58.000 -0.100 0.000 1.239 239 F CB -0.705 38.217 39.000 -0.130 0.000 2.058 239 F HN 0.988 nan 8.300 nan 0.000 0.113 240 G N 3.204 112.154 108.800 0.250 0.000 2.244 240 G HA2 -0.299 3.661 3.960 0.000 0.000 0.274 240 G HA3 -0.299 3.661 3.960 0.000 0.000 0.274 240 G C 0.117 175.066 174.900 0.082 0.000 1.002 240 G CA 1.125 46.269 45.100 0.073 0.000 0.740 240 G HN 0.536 nan 8.290 nan 0.000 0.516 241 K N -1.154 119.394 120.400 0.247 0.000 2.350 241 K HA 0.574 4.894 4.320 0.000 0.000 0.241 241 K C -0.592 176.019 176.600 0.017 0.000 0.994 241 K CA -1.109 55.299 56.287 0.202 0.000 0.839 241 K CB 1.271 33.956 32.500 0.308 0.000 1.244 241 K HN 0.269 nan 8.250 nan 0.000 0.443 242 H N 0.833 119.973 119.070 0.117 0.000 2.525 242 H HA 0.175 4.731 4.556 -0.000 0.000 0.339 242 H C -2.297 173.147 175.328 0.193 0.000 1.109 242 H CA -1.415 54.669 56.048 0.061 0.000 1.352 242 H CB 0.513 30.314 29.762 0.065 0.000 1.461 242 H HN 0.162 nan 8.280 nan 0.000 0.533 243 P HA -0.047 nan 4.420 nan 0.000 0.257 243 P C -1.041 176.533 177.300 0.458 0.000 1.189 243 P CA 0.290 63.639 63.100 0.413 0.000 0.780 243 P CB 0.134 31.972 31.700 0.229 0.000 0.772 244 V N 0.781 121.084 119.914 0.649 0.000 2.962 244 V HA 0.723 4.843 4.120 0.000 0.000 0.313 244 V C 0.290 176.467 176.094 0.139 0.000 1.099 244 V CA -0.976 61.513 62.300 0.314 0.000 0.971 244 V CB 1.563 33.547 31.823 0.269 0.000 1.028 244 V HN 0.494 nan 8.190 nan 0.000 0.430 245 T N -0.150 114.486 114.554 0.138 0.000 2.748 245 T HA 0.330 4.680 4.350 0.000 0.000 0.304 245 T C -1.667 173.015 174.700 -0.030 0.000 1.041 245 T CA -0.823 61.373 62.100 0.161 0.000 1.033 245 T CB 0.585 69.629 68.868 0.293 0.000 0.995 245 T HN 0.649 nan 8.240 nan 0.000 0.536 246 P HA 0.033 nan 4.420 nan 0.000 0.234 246 P C 0.176 176.870 177.300 -1.011 0.000 1.162 246 P CA 0.820 63.317 63.100 -1.005 0.000 0.759 246 P CB -0.072 30.959 31.700 -1.115 0.000 0.813 247 W N -1.900 119.275 121.300 -0.208 0.000 2.534 247 W HA 0.414 5.074 4.660 -0.000 0.000 0.339 247 W C 0.424 176.893 176.519 -0.084 0.000 0.961 247 W CA -0.010 57.259 57.345 -0.127 0.000 1.545 247 W CB 0.351 29.762 29.460 -0.081 0.000 1.104 247 W HN -0.030 nan 8.180 nan 0.000 0.538 248 G N 2.175 111.022 108.800 0.078 0.000 2.734 248 G HA2 -0.056 3.904 3.960 0.000 0.000 0.277 248 G HA3 -0.056 3.904 3.960 0.000 0.000 0.277 248 G C -1.036 173.931 174.900 0.112 0.000 1.099 248 G CA -0.089 45.062 45.100 0.086 0.000 1.218 248 G HN 0.172 nan 8.290 nan 0.000 0.554 249 V N 0.799 120.788 119.914 0.126 0.000 2.697 249 V HA 0.475 4.595 4.120 0.000 0.000 0.296 249 V C 0.360 176.525 176.094 0.119 0.000 1.140 249 V CA -1.001 61.362 62.300 0.104 0.000 0.921 249 V CB 1.694 33.572 31.823 0.091 0.000 1.036 249 V HN 1.102 nan 8.190 nan 0.000 0.438 250 Q N 1.682 121.544 119.800 0.103 0.000 2.841 250 Q HA -0.093 4.247 4.340 0.000 0.000 0.330 250 Q C 0.558 176.627 176.000 0.114 0.000 1.136 250 Q CA 1.188 57.061 55.803 0.117 0.000 1.129 250 Q CB -0.140 28.639 28.738 0.069 0.000 0.992 250 Q HN 0.809 nan 8.270 nan 0.000 0.411 251 T N 2.520 117.164 114.554 0.151 0.000 3.072 251 T HA -0.040 4.310 4.350 0.000 0.000 0.266 251 T C 0.483 175.246 174.700 0.106 0.000 1.127 251 T CA 1.052 63.231 62.100 0.133 0.000 1.107 251 T CB 0.157 69.125 68.868 0.167 0.000 0.910 251 T HN 0.376 nan 8.240 nan 0.000 0.513 252 K N 0.992 121.454 120.400 0.103 0.000 2.981 252 K HA 0.498 4.818 4.320 0.000 0.000 0.213 252 K C 0.553 177.188 176.600 0.058 0.000 1.154 252 K CA -0.381 55.951 56.287 0.075 0.000 1.111 252 K CB 0.768 33.312 32.500 0.073 0.000 0.975 252 K HN 0.314 nan 8.250 nan 0.000 0.462 253 G N -1.198 107.633 108.800 0.052 0.000 2.635 253 G HA2 0.241 4.201 3.960 0.000 0.000 0.194 253 G HA3 0.241 4.201 3.960 0.000 0.000 0.194 253 G C -1.084 173.833 174.900 0.029 0.000 1.198 253 G CA -0.741 44.380 45.100 0.036 0.000 0.972 253 G HN -0.014 nan 8.290 nan 0.000 0.520 254 K N -1.519 118.893 120.400 0.020 0.000 2.104 254 K HA -0.212 4.108 4.320 0.000 0.000 0.393 254 K C 0.635 177.242 176.600 0.011 0.000 1.666 254 K CA 1.640 57.935 56.287 0.014 0.000 0.850 254 K CB -0.903 31.607 32.500 0.017 0.000 1.151 254 K HN 0.627 nan 8.250 nan 0.000 0.823 255 K N -1.721 118.683 120.400 0.006 0.000 2.929 255 K HA 0.005 4.325 4.320 0.000 0.000 0.188 255 K C 0.590 177.188 176.600 -0.002 0.000 1.654 255 K CA 1.707 57.995 56.287 0.003 0.000 1.349 255 K CB 0.239 32.739 32.500 -0.000 0.000 1.879 255 K HN 0.911 nan 8.250 nan 0.000 0.626 256 T N -1.612 112.937 114.554 -0.007 0.000 11.216 256 T HA -0.296 4.054 4.350 0.000 0.000 0.398 256 T C 0.296 174.984 174.700 -0.020 0.000 1.598 256 T CA 1.373 63.463 62.100 -0.016 0.000 2.576 256 T CB -1.423 67.433 68.868 -0.020 0.000 2.740 256 T HN 0.196 nan 8.240 nan 0.000 0.942 257 R N 2.594 123.085 120.500 -0.015 0.000 2.483 257 R HA 0.370 4.710 4.340 0.000 0.000 0.329 257 R C -0.212 176.076 176.300 -0.020 0.000 0.961 257 R CA 1.227 57.317 56.100 -0.017 0.000 1.041 257 R CB -0.329 29.965 30.300 -0.011 0.000 0.930 257 R HN 0.582 nan 8.270 nan 0.000 0.413 258 S N 4.363 120.048 115.700 -0.025 0.000 2.564 258 S HA 0.137 4.607 4.470 0.000 0.000 0.141 258 S C -0.028 174.551 174.600 -0.034 0.000 1.474 258 S CA -0.760 57.423 58.200 -0.028 0.000 1.236 258 S CB 0.057 63.241 63.200 -0.028 0.000 1.481 258 S HN 0.751 nan 8.310 nan 0.000 0.397 259 N N 2.736 121.413 118.700 -0.038 0.000 2.414 259 N HA 0.148 4.888 4.740 0.000 0.000 0.189 259 N C 0.977 176.452 175.510 -0.059 0.000 1.039 259 N CA 1.041 54.062 53.050 -0.048 0.000 0.889 259 N CB -0.112 38.344 38.487 -0.051 0.000 1.085 259 N HN 0.702 nan 8.380 nan 0.000 0.442 260 K N -0.460 119.901 120.400 -0.064 0.000 3.548 260 K HA -0.218 4.102 4.320 0.000 0.000 0.310 260 K C 0.840 177.379 176.600 -0.102 0.000 1.282 260 K CA 1.205 57.449 56.287 -0.072 0.000 1.008 260 K CB -0.588 31.880 32.500 -0.054 0.000 1.265 260 K HN 0.222 nan 8.250 nan 0.000 0.430 261 R N 0.369 120.799 120.500 -0.117 0.000 2.393 261 R HA 0.030 4.370 4.340 0.000 0.000 0.244 261 R C 0.668 176.807 176.300 -0.269 0.000 0.920 261 R CA 1.321 57.329 56.100 -0.153 0.000 1.076 261 R CB 0.433 30.668 30.300 -0.108 0.000 1.119 261 R HN 0.384 nan 8.270 nan 0.000 0.524 262 T N -5.141 109.243 114.554 -0.282 0.000 3.191 262 T HA 0.080 4.430 4.350 0.000 0.000 0.285 262 T C 0.617 175.148 174.700 -0.282 0.000 0.887 262 T CA -0.283 61.549 62.100 -0.447 0.000 0.881 262 T CB 0.135 68.865 68.868 -0.230 0.000 1.217 262 T HN -0.099 nan 8.240 nan 0.000 0.591 263 D N 2.928 123.233 120.400 -0.159 0.000 2.170 263 D HA -0.172 4.468 4.640 0.000 0.000 0.193 263 D C 1.879 178.157 176.300 -0.037 0.000 1.004 263 D CA 1.940 55.899 54.000 -0.068 0.000 0.860 263 D CB -0.176 40.590 40.800 -0.057 0.000 0.931 263 D HN 0.584 nan 8.370 nan 0.000 0.448 264 K N 0.747 121.090 120.400 -0.095 0.000 2.127 264 K HA -0.165 4.155 4.320 0.000 0.000 0.208 264 K C 1.879 178.604 176.600 0.208 0.000 1.047 264 K CA 1.340 57.626 56.287 -0.002 0.000 0.927 264 K CB -0.874 31.587 32.500 -0.064 0.000 0.716 264 K HN 0.314 nan 8.250 nan 0.000 0.450 265 F N -0.467 119.498 119.950 0.023 0.000 2.502 265 F HA 0.077 4.604 4.527 0.000 0.000 0.298 265 F C 0.762 176.587 175.800 0.042 0.000 1.111 265 F CA -0.897 57.137 58.000 0.057 0.000 1.445 265 F CB 0.103 39.148 39.000 0.076 0.000 1.081 265 F HN -0.017 nan 8.300 nan 0.000 0.558 266 I N -0.322 120.367 120.570 0.198 0.000 2.472 266 I HA 0.038 4.208 4.170 0.000 0.000 0.290 266 I C 0.677 176.844 176.117 0.082 0.000 1.016 266 I CA 0.187 61.556 61.300 0.115 0.000 1.348 266 I CB 1.512 39.553 38.000 0.069 0.000 1.417 266 I HN -0.204 nan 8.210 nan 0.000 0.521 267 V N 5.153 125.106 119.914 0.065 0.000 2.948 267 V HA 0.369 4.489 4.120 0.000 0.000 0.234 267 V C 0.623 176.738 176.094 0.035 0.000 1.205 267 V CA -0.081 62.248 62.300 0.048 0.000 1.234 267 V CB -0.247 31.605 31.823 0.047 0.000 1.020 267 V HN 0.527 nan 8.190 nan 0.000 0.491 268 R N 1.283 121.804 120.500 0.035 0.000 2.468 268 R HA 0.452 4.792 4.340 0.000 0.000 0.302 268 R C -0.514 175.802 176.300 0.027 0.000 1.041 268 R CA -0.576 55.540 56.100 0.028 0.000 0.899 268 R CB 1.830 32.145 30.300 0.026 0.000 1.167 268 R HN 0.268 nan 8.270 nan 0.000 0.483 269 R N 1.560 122.074 120.500 0.023 0.000 2.861 269 R HA 0.013 4.353 4.340 0.000 0.000 0.268 269 R C 0.594 176.904 176.300 0.018 0.000 1.027 269 R CA 0.049 56.161 56.100 0.020 0.000 1.163 269 R CB 0.391 30.700 30.300 0.015 0.000 1.060 269 R HN 0.492 nan 8.270 nan 0.000 0.483 270 R N 0.872 121.381 120.500 0.016 0.000 2.566 270 R HA -0.059 4.281 4.340 0.000 0.000 0.273 270 R C -0.542 175.765 176.300 0.013 0.000 0.981 270 R CA 0.585 56.693 56.100 0.013 0.000 1.091 270 R CB 0.445 30.751 30.300 0.010 0.000 0.924 270 R HN 0.490 nan 8.270 nan 0.000 0.411 271 S N 0.000 115.708 115.700 0.013 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 0.013 0.000 1.107 271 S CB 0.000 63.209 63.200 0.015 0.000 0.593 271 S HN 0.000 nan 8.310 nan 0.000 0.517