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 1uzw_1_A DATA FIRST_RESID 3 DATA SEQUENCE SVSKANVPKI DVSPLFGDDQ AAKMRVAQQI DAASRDTGFF YAVNHGINVQ DATA SEQUENCE RLSQKTKEFH MSITPEEKWD LAIRAYNKEH QDQVRAGYYL SIPGKKAVES DATA SEQUENCE FCYLNPNFTP DHPRIQAKTP THEVNVWPDE TKHPGFQDFA EQYYWDVFGL DATA SEQUENCE SSALLKGYAL ALGKEENFFA RHFKPDDTLA SVVLIRYPYL DPYPEAAIKT DATA SEQUENCE AADGTKLSFE WHEDVSLITV LYQSNVQNLQ VETAAGYQDI EADDTGYLIN DATA SEQUENCE CGSYMAHLTN NYYKAPIHRV KWVNAERQSL PFFVNLGYDS VIDPFDPREP DATA SEQUENCE NGKSDREPLS YGDYLQNGLV SLINKNGQT 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.611 174.600 0.019 0.000 1.055 3 S CA 0.000 58.209 58.200 0.014 0.000 1.107 3 S CB 0.000 63.206 63.200 0.010 0.000 0.593 4 V N 1.548 121.476 119.914 0.023 0.000 2.715 4 V HA 0.678 4.798 4.120 0.000 0.000 0.299 4 V C 0.855 176.962 176.094 0.022 0.000 1.054 4 V CA 0.148 62.467 62.300 0.032 0.000 1.077 4 V CB 0.483 32.334 31.823 0.046 0.000 0.972 4 V HN 0.946 nan 8.190 nan 0.000 0.484 5 S N 2.190 117.903 115.700 0.022 0.000 2.600 5 S HA 0.355 4.826 4.470 0.000 0.000 0.265 5 S C 0.402 175.010 174.600 0.014 0.000 1.325 5 S CA -0.072 58.136 58.200 0.015 0.000 1.002 5 S CB 0.875 64.082 63.200 0.013 0.000 0.921 5 S HN 1.060 nan 8.310 nan 0.000 0.554 6 K N 1.078 121.484 120.400 0.010 0.000 2.276 6 K HA 0.582 4.903 4.320 0.000 0.000 0.283 6 K C 0.004 176.609 176.600 0.009 0.000 1.044 6 K CA -0.406 55.885 56.287 0.007 0.000 0.944 6 K CB 0.385 32.891 32.500 0.009 0.000 1.012 6 K HN 0.753 nan 8.250 nan 0.000 0.472 7 A N 3.110 125.931 122.820 0.002 0.000 2.407 7 A HA 0.396 4.716 4.320 0.000 0.000 0.248 7 A C 0.745 178.342 177.584 0.022 0.000 1.082 7 A CA 0.217 52.256 52.037 0.004 0.000 0.785 7 A CB -0.407 18.578 19.000 -0.024 0.000 1.020 7 A HN 1.269 nan 8.150 nan 0.000 0.489 8 N N 1.008 119.727 118.700 0.032 0.000 2.400 8 N HA 0.443 5.183 4.740 0.000 0.000 0.267 8 N C -0.684 174.869 175.510 0.072 0.000 1.208 8 N CA 0.010 53.088 53.050 0.046 0.000 0.951 8 N CB 0.318 38.827 38.487 0.036 0.000 1.227 8 N HN 0.663 nan 8.380 nan 0.000 0.488 9 V N 4.398 124.370 119.914 0.096 0.000 2.327 9 V HA 0.363 4.483 4.120 0.000 0.000 0.272 9 V C -2.153 174.057 176.094 0.192 0.000 1.019 9 V CA -1.397 60.989 62.300 0.143 0.000 0.814 9 V CB 1.052 32.944 31.823 0.115 0.000 1.040 9 V HN 0.684 nan 8.190 nan 0.000 0.440 10 P HA 0.309 nan 4.420 nan 0.000 0.274 10 P C -0.622 176.821 177.300 0.237 0.000 1.231 10 P CA -0.442 62.750 63.100 0.153 0.000 0.790 10 P CB 1.144 32.893 31.700 0.082 0.000 0.951 11 K N 1.975 122.494 120.400 0.198 0.000 2.248 11 K HA 0.474 4.794 4.320 0.000 0.000 0.281 11 K C -0.159 176.539 176.600 0.164 0.000 1.054 11 K CA -0.328 56.096 56.287 0.229 0.000 0.903 11 K CB 0.508 33.100 32.500 0.153 0.000 1.077 11 K HN 0.417 nan 8.250 nan 0.000 0.474 12 I N 2.332 123.024 120.570 0.204 0.000 2.389 12 I HA 0.073 4.243 4.170 0.000 0.000 0.288 12 I C -0.342 175.860 176.117 0.141 0.000 0.999 12 I CA -0.884 60.474 61.300 0.096 0.000 1.129 12 I CB 1.570 39.531 38.000 -0.065 0.000 1.288 12 I HN 0.550 nan 8.210 nan 0.000 0.444 13 D N 6.481 126.936 120.400 0.092 0.000 2.344 13 D HA 0.068 4.708 4.640 0.000 0.000 0.253 13 D C 0.837 177.204 176.300 0.110 0.000 1.255 13 D CA -0.174 53.890 54.000 0.106 0.000 0.894 13 D CB 1.446 42.288 40.800 0.071 0.000 1.067 13 D HN 0.382 nan 8.370 nan 0.000 0.492 14 V N 1.867 121.885 119.914 0.173 0.000 3.649 14 V HA 0.010 4.131 4.120 0.000 0.000 0.275 14 V C 1.855 178.087 176.094 0.230 0.000 1.281 14 V CA 0.744 63.145 62.300 0.169 0.000 1.143 14 V CB -0.654 31.298 31.823 0.214 0.000 0.892 14 V HN 0.488 nan 8.190 nan 0.000 0.441 15 S N 1.459 117.310 115.700 0.252 0.000 2.400 15 S HA -0.056 4.414 4.470 0.000 0.000 0.232 15 S C 0.006 174.774 174.600 0.279 0.000 1.025 15 S CA 1.583 59.978 58.200 0.325 0.000 0.993 15 S CB -1.946 61.354 63.200 0.167 0.000 0.808 15 S HN 0.585 nan 8.310 nan 0.000 0.478 16 P HA 0.017 nan 4.420 nan 0.000 0.221 16 P C 1.198 178.551 177.300 0.089 0.000 1.145 16 P CA 0.772 63.936 63.100 0.107 0.000 0.795 16 P CB -0.256 31.479 31.700 0.059 0.000 0.775 17 L N -3.048 118.198 121.223 0.039 0.000 2.456 17 L HA -0.055 4.285 4.340 0.000 0.000 0.224 17 L C 1.518 178.290 176.870 -0.163 0.000 1.148 17 L CA 0.891 55.675 54.840 -0.093 0.000 0.825 17 L CB -0.690 41.256 42.059 -0.189 0.000 0.937 17 L HN -0.047 nan 8.230 nan 0.000 0.450 18 F N -0.547 119.437 119.950 0.058 0.000 2.776 18 F HA 0.210 4.739 4.527 0.003 0.000 0.300 18 F C 1.636 177.465 175.800 0.048 0.000 1.116 18 F CA -0.007 58.027 58.000 0.057 0.000 1.375 18 F CB -0.064 38.971 39.000 0.058 0.000 1.109 18 F HN -0.049 nan 8.300 nan 0.000 0.585 19 G N -0.783 108.130 108.800 0.189 0.000 2.990 19 G HA2 0.424 4.384 3.960 0.000 0.000 0.208 19 G HA3 0.424 4.384 3.960 0.000 0.000 0.208 19 G C -0.374 174.574 174.900 0.079 0.000 1.334 19 G CA 0.248 45.423 45.100 0.124 0.000 1.024 19 G HN 0.010 nan 8.290 nan 0.000 0.574 20 D N -0.992 119.445 120.400 0.061 0.000 2.571 20 D HA 0.289 4.929 4.640 0.000 0.000 0.239 20 D C -0.003 176.318 176.300 0.035 0.000 1.267 20 D CA -0.165 53.861 54.000 0.045 0.000 0.823 20 D CB 0.443 41.268 40.800 0.041 0.000 1.056 20 D HN 0.269 nan 8.370 nan 0.000 0.494 21 D N 1.054 121.476 120.400 0.036 0.000 2.468 21 D HA 0.074 4.714 4.640 0.000 0.000 0.218 21 D C 1.408 177.722 176.300 0.023 0.000 1.155 21 D CA -0.261 53.755 54.000 0.028 0.000 0.924 21 D CB 1.098 41.916 40.800 0.030 0.000 1.029 21 D HN 0.098 nan 8.370 nan 0.000 0.515 22 Q N 2.401 122.212 119.800 0.019 0.000 2.096 22 Q HA -0.160 4.180 4.340 0.000 0.000 0.204 22 Q C 1.831 177.837 176.000 0.010 0.000 0.982 22 Q CA 1.450 57.261 55.803 0.014 0.000 0.850 22 Q CB -0.553 28.192 28.738 0.011 0.000 0.901 22 Q HN 0.608 nan 8.270 nan 0.000 0.422 23 A N 1.079 123.905 122.820 0.009 0.000 1.933 23 A HA -0.015 4.305 4.320 0.000 0.000 0.218 23 A C 2.344 179.930 177.584 0.005 0.000 1.175 23 A CA 1.809 53.849 52.037 0.005 0.000 0.628 23 A CB -0.603 18.400 19.000 0.005 0.000 0.814 23 A HN 0.368 nan 8.150 nan 0.000 0.444 24 A N -0.114 122.712 122.820 0.010 0.000 1.930 24 A HA -0.109 4.212 4.320 0.000 0.000 0.217 24 A C 2.074 179.662 177.584 0.006 0.000 1.175 24 A CA 1.622 53.666 52.037 0.010 0.000 0.627 24 A CB -0.368 18.643 19.000 0.020 0.000 0.815 24 A HN 0.539 nan 8.150 nan 0.000 0.443 25 K N -0.752 119.653 120.400 0.008 0.000 2.097 25 K HA -0.096 4.224 4.320 0.000 0.000 0.206 25 K C 2.011 178.606 176.600 -0.010 0.000 1.049 25 K CA 1.467 57.754 56.287 0.001 0.000 0.933 25 K CB -0.273 32.231 32.500 0.007 0.000 0.717 25 K HN 0.376 nan 8.250 nan 0.000 0.442 26 M N 0.549 120.146 119.600 -0.006 0.000 2.159 26 M HA -0.131 4.349 4.480 0.000 0.000 0.263 26 M C 1.969 178.258 176.300 -0.019 0.000 1.063 26 M CA 1.587 56.882 55.300 -0.009 0.000 1.110 26 M CB -0.768 31.829 32.600 -0.005 0.000 1.374 26 M HN 0.125 nan 8.290 nan 0.000 0.411 27 R N -0.415 120.075 120.500 -0.018 0.000 2.115 27 R HA -0.063 4.278 4.340 0.000 0.000 0.230 27 R C 2.242 178.513 176.300 -0.048 0.000 1.111 27 R CA 0.963 57.047 56.100 -0.026 0.000 0.976 27 R CB -0.417 29.873 30.300 -0.016 0.000 0.870 27 R HN 0.217 nan 8.270 nan 0.000 0.445 28 V N 0.978 120.862 119.914 -0.050 0.000 2.358 28 V HA -0.222 3.898 4.120 0.000 0.000 0.246 28 V C 2.471 178.481 176.094 -0.139 0.000 1.047 28 V CA 1.927 64.174 62.300 -0.088 0.000 1.035 28 V CB -0.710 31.075 31.823 -0.063 0.000 0.658 28 V HN 0.375 nan 8.190 nan 0.000 0.452 29 A N -0.546 122.216 122.820 -0.096 0.000 1.940 29 A HA -0.300 4.020 4.320 0.000 0.000 0.219 29 A C 2.265 179.789 177.584 -0.100 0.000 1.176 29 A CA 2.049 54.029 52.037 -0.096 0.000 0.631 29 A CB -0.568 18.416 19.000 -0.026 0.000 0.814 29 A HN 0.515 nan 8.150 nan 0.000 0.446 30 Q N -0.137 119.619 119.800 -0.072 0.000 2.124 30 Q HA -0.229 4.112 4.340 0.000 0.000 0.202 30 Q C 2.081 178.013 176.000 -0.113 0.000 0.977 30 Q CA 2.126 57.894 55.803 -0.058 0.000 0.850 30 Q CB -0.300 28.416 28.738 -0.036 0.000 0.901 30 Q HN 0.828 nan 8.270 nan 0.000 0.429 31 Q N -0.154 119.550 119.800 -0.161 0.000 2.084 31 Q HA -0.099 4.241 4.340 0.000 0.000 0.202 31 Q C 2.299 178.074 176.000 -0.374 0.000 0.978 31 Q CA 1.403 57.073 55.803 -0.222 0.000 0.844 31 Q CB -0.065 28.545 28.738 -0.213 0.000 0.898 31 Q HN 0.413 nan 8.270 nan 0.000 0.426 32 I N 0.790 121.065 120.570 -0.492 0.000 2.179 32 I HA -0.278 3.892 4.170 0.000 0.000 0.242 32 I C 2.067 177.883 176.117 -0.502 0.000 1.088 32 I CA 1.396 62.268 61.300 -0.714 0.000 1.357 32 I CB -0.277 37.253 38.000 -0.782 0.000 1.051 32 I HN 0.230 nan 8.210 nan 0.000 0.409 33 D N 1.003 121.237 120.400 -0.277 0.000 2.104 33 D HA -0.220 4.421 4.640 0.000 0.000 0.194 33 D C 2.173 178.363 176.300 -0.183 0.000 0.994 33 D CA 1.756 55.681 54.000 -0.125 0.000 0.830 33 D CB 0.044 40.904 40.800 0.099 0.000 0.959 33 D HN 0.308 nan 8.370 nan 0.000 0.452 34 A N 0.330 123.062 122.820 -0.147 0.000 1.902 34 A HA 0.029 4.350 4.320 0.000 0.000 0.217 34 A C 2.376 179.877 177.584 -0.139 0.000 1.181 34 A CA 2.263 54.234 52.037 -0.111 0.000 0.623 34 A CB -1.116 17.834 19.000 -0.083 0.000 0.818 34 A HN 0.353 nan 8.150 nan 0.000 0.443 35 A N -0.724 121.983 122.820 -0.188 0.000 1.930 35 A HA -0.021 4.300 4.320 0.000 0.000 0.217 35 A C 2.392 179.895 177.584 -0.136 0.000 1.175 35 A CA 1.921 53.888 52.037 -0.117 0.000 0.627 35 A CB -0.728 18.212 19.000 -0.099 0.000 0.815 35 A HN 0.444 nan 8.150 nan 0.000 0.443 36 S N -0.480 115.039 115.700 -0.301 0.000 2.423 36 S HA -0.086 4.385 4.470 0.000 0.000 0.231 36 S C 1.914 176.331 174.600 -0.304 0.000 1.014 36 S CA 1.187 59.136 58.200 -0.419 0.000 0.965 36 S CB -0.203 62.344 63.200 -1.089 0.000 0.785 36 S HN 0.616 nan 8.310 nan 0.000 0.495 37 R N 0.524 120.875 120.500 -0.247 0.000 2.240 37 R HA 0.116 4.456 4.340 0.000 0.000 0.203 37 R C 1.383 177.635 176.300 -0.080 0.000 1.011 37 R CA 0.699 56.707 56.100 -0.154 0.000 1.007 37 R CB 0.035 30.254 30.300 -0.136 0.000 0.911 37 R HN 0.302 nan 8.270 nan 0.000 0.468 38 D N -0.522 119.837 120.400 -0.067 0.000 2.626 38 D HA -0.049 4.591 4.640 0.000 0.000 0.260 38 D C 1.623 177.921 176.300 -0.003 0.000 1.281 38 D CA 1.450 55.435 54.000 -0.025 0.000 1.098 38 D CB -0.161 40.630 40.800 -0.014 0.000 0.923 38 D HN -0.013 nan 8.370 nan 0.000 0.233 39 T N -3.169 111.405 114.554 0.033 0.000 3.067 39 T HA 0.297 4.647 4.350 0.000 0.000 0.261 39 T C 1.550 176.321 174.700 0.118 0.000 1.110 39 T CA 1.061 63.213 62.100 0.087 0.000 1.113 39 T CB 0.154 69.102 68.868 0.134 0.000 0.917 39 T HN 0.572 nan 8.240 nan 0.000 0.499 40 G N 0.438 109.260 108.800 0.036 0.000 2.175 40 G HA2 -0.142 3.818 3.960 0.000 0.000 0.244 40 G HA3 -0.142 3.818 3.960 0.000 0.000 0.244 40 G C -0.147 174.610 174.900 -0.238 0.000 0.982 40 G CA -0.156 44.887 45.100 -0.096 0.000 0.641 40 G HN 0.551 nan 8.290 nan 0.000 0.527 41 F N 0.106 120.040 119.950 -0.027 0.000 2.563 41 F HA 0.805 5.332 4.527 -0.000 0.000 0.316 41 F C 0.159 175.983 175.800 0.041 0.000 1.076 41 F CA -1.070 56.879 58.000 -0.084 0.000 0.921 41 F CB 1.831 40.737 39.000 -0.157 0.000 1.209 41 F HN 0.235 nan 8.300 nan 0.000 0.462 42 F N -0.046 119.910 119.950 0.010 0.000 2.662 42 F HA 0.661 5.188 4.527 -0.000 0.000 0.312 42 F C -2.235 173.518 175.800 -0.078 0.000 1.113 42 F CA -1.718 56.274 58.000 -0.013 0.000 0.951 42 F CB 0.988 39.980 39.000 -0.015 0.000 1.344 42 F HN 0.262 nan 8.300 nan 0.000 0.462 43 Y N 1.879 122.343 120.300 0.273 0.000 2.326 43 Y HA 0.656 5.207 4.550 0.001 0.000 0.337 43 Y C 0.327 176.433 175.900 0.344 0.000 1.023 43 Y CA -0.770 57.442 58.100 0.186 0.000 1.143 43 Y CB 1.593 40.142 38.460 0.148 0.000 1.183 43 Y HN 0.945 nan 8.280 nan 0.000 0.485 44 A N 4.391 127.480 122.820 0.449 0.000 2.309 44 A HA 0.622 4.942 4.320 0.000 0.000 0.290 44 A C -0.356 177.543 177.584 0.524 0.000 1.206 44 A CA -0.432 51.902 52.037 0.495 0.000 0.850 44 A CB -0.330 18.915 19.000 0.409 0.000 1.118 44 A HN 0.672 nan 8.150 nan 0.000 0.523 45 V N 0.750 120.902 119.914 0.398 0.000 3.019 45 V HA 0.617 4.737 4.120 0.000 0.000 0.317 45 V C 0.185 176.381 176.094 0.170 0.000 1.094 45 V CA -1.001 61.468 62.300 0.282 0.000 1.000 45 V CB 1.489 33.414 31.823 0.170 0.000 1.060 45 V HN 0.928 nan 8.190 nan 0.000 0.443 46 N N 0.984 119.672 118.700 -0.021 0.000 2.740 46 N HA -0.233 4.507 4.740 0.000 0.000 0.248 46 N C 0.551 176.079 175.510 0.029 0.000 1.062 46 N CA 1.448 54.471 53.050 -0.045 0.000 0.704 46 N CB -1.461 37.045 38.487 0.033 0.000 0.968 46 N HN 1.242 nan 8.380 nan 0.000 0.547 47 H N -2.595 116.595 119.070 0.200 0.000 2.551 47 H HA 0.374 4.930 4.556 -0.000 0.000 0.266 47 H C 1.717 177.097 175.328 0.087 0.000 0.964 47 H CA 1.017 57.215 56.048 0.249 0.000 1.180 47 H CB -0.003 29.945 29.762 0.309 0.000 1.408 47 H HN 0.334 nan 8.280 nan 0.000 0.563 48 G N 0.482 109.283 108.800 0.002 0.000 2.179 48 G HA2 -0.296 3.664 3.960 0.000 0.000 0.260 48 G HA3 -0.296 3.664 3.960 0.000 0.000 0.260 48 G C 0.156 175.152 174.900 0.159 0.000 0.977 48 G CA 0.349 45.438 45.100 -0.019 0.000 0.641 48 G HN 0.453 nan 8.290 nan 0.000 0.533 49 I N 0.826 121.692 120.570 0.494 0.000 2.440 49 I HA 0.216 4.387 4.170 0.000 0.000 0.294 49 I C 0.345 176.685 176.117 0.372 0.000 0.995 49 I CA -0.865 60.675 61.300 0.400 0.000 1.306 49 I CB 1.284 39.544 38.000 0.434 0.000 1.407 49 I HN 0.036 nan 8.210 nan 0.000 0.501 50 N N 5.583 124.435 118.700 0.254 0.000 2.739 50 N HA 0.046 4.786 4.740 0.000 0.000 0.266 50 N C 0.756 176.361 175.510 0.158 0.000 1.168 50 N CA -0.210 52.952 53.050 0.186 0.000 1.055 50 N CB 0.707 39.284 38.487 0.150 0.000 1.393 50 N HN 0.533 nan 8.380 nan 0.000 0.514 51 V N 0.738 120.732 119.914 0.132 0.000 2.667 51 V HA -0.078 4.042 4.120 0.000 0.000 0.252 51 V C 2.104 178.091 176.094 -0.178 0.000 1.065 51 V CA 0.979 63.236 62.300 -0.072 0.000 1.083 51 V CB -0.463 31.295 31.823 -0.109 0.000 0.692 51 V HN 0.473 nan 8.190 nan 0.000 0.468 52 Q N 1.419 121.191 119.800 -0.048 0.000 2.079 52 Q HA -0.221 4.119 4.340 0.000 0.000 0.200 52 Q C 2.479 178.433 176.000 -0.077 0.000 0.974 52 Q CA 2.237 58.008 55.803 -0.054 0.000 0.840 52 Q CB -0.194 28.541 28.738 -0.004 0.000 0.898 52 Q HN 0.743 nan 8.270 nan 0.000 0.430 53 R N -0.001 120.475 120.500 -0.039 0.000 2.075 53 R HA -0.140 4.200 4.340 0.000 0.000 0.232 53 R C 2.525 178.731 176.300 -0.158 0.000 1.126 53 R CA 1.132 57.188 56.100 -0.073 0.000 0.963 53 R CB -0.348 29.964 30.300 0.020 0.000 0.858 53 R HN 0.272 nan 8.270 nan 0.000 0.435 54 L N 0.420 121.621 121.223 -0.037 0.000 1.990 54 L HA -0.206 4.134 4.340 0.000 0.000 0.213 54 L C 2.282 179.025 176.870 -0.212 0.000 1.072 54 L CA 2.444 57.242 54.840 -0.071 0.000 0.755 54 L CB -0.971 40.927 42.059 -0.268 0.000 0.889 54 L HN 0.188 nan 8.230 nan 0.000 0.432 55 S N -1.506 114.029 115.700 -0.275 0.000 2.368 55 S HA -0.266 4.204 4.470 0.000 0.000 0.225 55 S C 2.026 176.575 174.600 -0.084 0.000 1.030 55 S CA 1.463 59.558 58.200 -0.175 0.000 0.999 55 S CB -0.362 62.750 63.200 -0.146 0.000 0.844 55 S HN 0.693 nan 8.310 nan 0.000 0.459 56 Q N 1.240 120.971 119.800 -0.114 0.000 2.050 56 Q HA -0.033 4.307 4.340 0.000 0.000 0.202 56 Q C 2.028 177.954 176.000 -0.124 0.000 0.980 56 Q CA 1.684 57.429 55.803 -0.096 0.000 0.840 56 Q CB -0.242 28.432 28.738 -0.107 0.000 0.898 56 Q HN 0.297 nan 8.270 nan 0.000 0.424 57 K N -0.519 119.727 120.400 -0.256 0.000 2.097 57 K HA -0.051 4.269 4.320 0.000 0.000 0.206 57 K C 2.157 178.737 176.600 -0.032 0.000 1.049 57 K CA 1.648 57.771 56.287 -0.273 0.000 0.933 57 K CB -0.680 31.319 32.500 -0.834 0.000 0.717 57 K HN 0.285 nan 8.250 nan 0.000 0.442 58 T N 1.513 116.059 114.554 -0.013 0.000 2.777 58 T HA -0.120 4.230 4.350 0.000 0.000 0.266 58 T C 1.932 176.647 174.700 0.025 0.000 1.040 58 T CA 1.382 63.508 62.100 0.043 0.000 1.141 58 T CB 0.002 68.891 68.868 0.036 0.000 0.868 58 T HN 0.297 nan 8.240 nan 0.000 0.444 59 K N 1.074 121.510 120.400 0.060 0.000 2.057 59 K HA -0.142 4.178 4.320 0.000 0.000 0.207 59 K C 2.153 178.795 176.600 0.069 0.000 1.049 59 K CA 1.454 57.802 56.287 0.102 0.000 0.931 59 K CB -0.043 32.501 32.500 0.073 0.000 0.714 59 K HN 0.398 nan 8.250 nan 0.000 0.440 60 E N -0.219 120.004 120.200 0.039 0.000 2.085 60 E HA -0.214 4.137 4.350 0.000 0.000 0.194 60 E C 1.830 178.463 176.600 0.055 0.000 0.994 60 E CA 1.412 57.832 56.400 0.032 0.000 0.801 60 E CB -0.236 29.476 29.700 0.020 0.000 0.743 60 E HN 0.322 nan 8.360 nan 0.000 0.453 61 F N 1.167 121.036 119.950 -0.135 0.000 2.075 61 F HA -0.184 4.343 4.527 -0.001 0.000 0.297 61 F C 2.049 177.767 175.800 -0.136 0.000 1.113 61 F CA 1.961 59.781 58.000 -0.300 0.000 1.218 61 F CB -0.498 38.056 39.000 -0.744 0.000 0.984 61 F HN 0.028 nan 8.300 nan 0.000 0.472 62 H N -1.178 117.772 119.070 -0.200 0.000 2.387 62 H HA -0.145 4.411 4.556 0.001 0.000 0.299 62 H C 1.855 177.061 175.328 -0.203 0.000 1.090 62 H CA 1.344 57.240 56.048 -0.254 0.000 1.332 62 H CB 0.047 29.812 29.762 0.005 0.000 1.386 62 H HN 0.207 nan 8.280 nan 0.000 0.516 63 M N -0.155 119.453 119.600 0.013 0.000 2.541 63 M HA 0.002 4.482 4.480 0.000 0.000 0.252 63 M C 2.013 178.277 176.300 -0.059 0.000 1.125 63 M CA 0.654 55.946 55.300 -0.013 0.000 1.091 63 M CB -0.167 32.442 32.600 0.015 0.000 1.420 63 M HN 0.234 nan 8.290 nan 0.000 0.486 64 S N -0.993 114.656 115.700 -0.085 0.000 2.506 64 S HA 0.226 4.696 4.470 0.000 0.000 0.219 64 S C 0.797 175.343 174.600 -0.091 0.000 1.031 64 S CA -0.504 57.642 58.200 -0.089 0.000 0.911 64 S CB 0.153 63.291 63.200 -0.103 0.000 0.812 64 S HN 0.393 nan 8.310 nan 0.000 0.497 65 I N 3.978 124.461 120.570 -0.145 0.000 2.752 65 I HA 0.177 4.347 4.170 0.000 0.000 0.287 65 I C 0.460 176.451 176.117 -0.211 0.000 1.188 65 I CA 0.230 61.411 61.300 -0.200 0.000 1.427 65 I CB 1.106 38.741 38.000 -0.607 0.000 1.365 65 I HN 0.445 nan 8.210 nan 0.000 0.585 66 T N 3.706 118.161 114.554 -0.165 0.000 2.944 66 T HA 0.477 4.828 4.350 0.000 0.000 0.284 66 T C -1.943 172.638 174.700 -0.198 0.000 1.010 66 T CA -1.698 60.316 62.100 -0.144 0.000 1.025 66 T CB 1.509 70.331 68.868 -0.076 0.000 1.079 66 T HN 0.366 nan 8.240 nan 0.000 0.516 67 P HA -0.100 nan 4.420 nan 0.000 0.216 67 P C 1.437 178.666 177.300 -0.120 0.000 1.150 67 P CA 1.015 63.992 63.100 -0.204 0.000 0.837 67 P CB 0.098 31.744 31.700 -0.091 0.000 0.786 68 E N 0.346 120.552 120.200 0.011 0.000 2.038 68 E HA -0.252 4.099 4.350 0.000 0.000 0.195 68 E C 1.794 178.439 176.600 0.074 0.000 1.000 68 E CA 1.366 57.831 56.400 0.108 0.000 0.803 68 E CB -0.261 29.483 29.700 0.074 0.000 0.750 68 E HN 0.295 nan 8.360 nan 0.000 0.448 69 E N 0.165 120.351 120.200 -0.023 0.000 2.150 69 E HA -0.165 4.185 4.350 0.000 0.000 0.193 69 E C 2.130 178.660 176.600 -0.118 0.000 0.985 69 E CA 0.940 57.320 56.400 -0.032 0.000 0.814 69 E CB 0.061 29.728 29.700 -0.055 0.000 0.752 69 E HN 0.210 nan 8.360 nan 0.000 0.466 70 K N 0.088 120.291 120.400 -0.328 0.000 2.026 70 K HA -0.158 4.162 4.320 0.000 0.000 0.208 70 K C 1.835 178.309 176.600 -0.209 0.000 1.048 70 K CA 1.444 57.399 56.287 -0.552 0.000 0.929 70 K CB -0.206 31.773 32.500 -0.868 0.000 0.713 70 K HN 0.225 nan 8.250 nan 0.000 0.439 71 W N 1.912 123.182 121.300 -0.050 0.000 2.358 71 W HA -0.180 4.481 4.660 0.001 0.000 0.303 71 W C 1.601 178.190 176.519 0.117 0.000 1.208 71 W CA 0.496 57.855 57.345 0.024 0.000 1.274 71 W CB -0.135 29.326 29.460 0.001 0.000 1.138 71 W HN 0.111 nan 8.180 nan 0.000 0.515 72 D N -0.186 120.422 120.400 0.347 0.000 2.310 72 D HA -0.077 4.563 4.640 0.000 0.000 0.212 72 D C 1.771 178.279 176.300 0.347 0.000 0.965 72 D CA 1.125 55.329 54.000 0.340 0.000 0.879 72 D CB -0.425 40.503 40.800 0.213 0.000 0.921 72 D HN 0.242 nan 8.370 nan 0.000 0.510 73 L N -0.175 121.222 121.223 0.291 0.000 2.693 73 L HA 0.332 4.672 4.340 0.000 0.000 0.235 73 L C 0.831 177.912 176.870 0.352 0.000 1.127 73 L CA -0.358 54.651 54.840 0.281 0.000 0.914 73 L CB 0.208 42.458 42.059 0.318 0.000 1.193 73 L HN -0.142 nan 8.230 nan 0.000 0.502 74 A N 1.551 124.627 122.820 0.425 0.000 2.445 74 A HA 0.310 4.630 4.320 0.000 0.000 0.242 74 A C 0.541 178.346 177.584 0.368 0.000 1.075 74 A CA -0.385 51.879 52.037 0.379 0.000 0.777 74 A CB -0.032 19.194 19.000 0.376 0.000 1.013 74 A HN 0.327 nan 8.150 nan 0.000 0.493 75 I N -0.942 119.743 120.570 0.192 0.000 3.327 75 I HA 0.492 4.662 4.170 0.000 0.000 0.280 75 I C 1.682 177.886 176.117 0.145 0.000 1.207 75 I CA -0.168 61.182 61.300 0.083 0.000 1.280 75 I CB 0.213 38.088 38.000 -0.208 0.000 1.417 75 I HN 0.750 nan 8.210 nan 0.000 0.639 76 R N 3.118 123.661 120.500 0.072 0.000 2.127 76 R HA -0.050 4.290 4.340 0.000 0.000 0.238 76 R C 2.125 178.413 176.300 -0.020 0.000 1.134 76 R CA 1.922 58.049 56.100 0.045 0.000 0.975 76 R CB -1.959 28.354 30.300 0.021 0.000 0.865 76 R HN 0.953 nan 8.270 nan 0.000 0.447 77 A N -0.767 121.990 122.820 -0.105 0.000 2.070 77 A HA 0.009 4.329 4.320 0.000 0.000 0.220 77 A C 1.991 179.351 177.584 -0.372 0.000 1.159 77 A CA 1.425 53.298 52.037 -0.274 0.000 0.656 77 A CB -0.343 18.403 19.000 -0.424 0.000 0.800 77 A HN 0.722 nan 8.150 nan 0.000 0.453 78 Y N -2.079 118.247 120.300 0.043 0.000 2.444 78 Y HA 0.274 4.824 4.550 0.001 0.000 0.252 78 Y C 0.659 176.687 175.900 0.214 0.000 1.091 78 Y CA -0.038 58.159 58.100 0.160 0.000 1.276 78 Y CB 0.615 39.181 38.460 0.177 0.000 1.170 78 Y HN 0.308 nan 8.280 nan 0.000 0.517 79 N N 0.507 119.339 118.700 0.220 0.000 2.581 79 N HA 0.123 4.863 4.740 0.000 0.000 0.279 79 N C -0.076 175.402 175.510 -0.052 0.000 1.124 79 N CA -0.134 52.945 53.050 0.047 0.000 0.833 79 N CB 0.994 39.454 38.487 -0.045 0.000 1.338 79 N HN 0.054 nan 8.380 nan 0.000 0.533 80 K N 1.266 121.631 120.400 -0.059 0.000 2.360 80 K HA -0.090 4.230 4.320 0.000 0.000 0.201 80 K C 0.591 177.167 176.600 -0.041 0.000 1.046 80 K CA 1.032 57.293 56.287 -0.043 0.000 0.940 80 K CB 0.401 32.874 32.500 -0.045 0.000 0.748 80 K HN 0.611 nan 8.250 nan 0.000 0.465 81 E N 0.074 120.210 120.200 -0.106 0.000 2.338 81 E HA -0.112 4.239 4.350 0.000 0.000 0.197 81 E C 0.150 176.821 176.600 0.119 0.000 1.007 81 E CA 0.649 57.020 56.400 -0.048 0.000 0.849 81 E CB -0.026 29.605 29.700 -0.115 0.000 0.774 81 E HN 0.529 nan 8.360 nan 0.000 0.506 82 H N 0.675 119.772 119.070 0.045 0.000 2.452 82 H HA 0.158 4.714 4.556 0.000 0.000 0.240 82 H C 0.870 176.216 175.328 0.031 0.000 1.498 82 H CA -0.689 55.388 56.048 0.048 0.000 1.142 82 H CB 0.469 30.275 29.762 0.073 0.000 1.599 82 H HN -0.004 nan 8.280 nan 0.000 0.527 83 Q N 0.470 120.346 119.800 0.127 0.000 2.291 83 Q HA -0.122 4.218 4.340 0.000 0.000 0.206 83 Q C 0.855 176.887 176.000 0.052 0.000 0.976 83 Q CA 1.009 56.852 55.803 0.067 0.000 0.875 83 Q CB 0.217 28.982 28.738 0.044 0.000 0.927 83 Q HN 0.677 nan 8.270 nan 0.000 0.450 84 D N 0.433 120.866 120.400 0.056 0.000 2.323 84 D HA -0.046 4.594 4.640 0.000 0.000 0.209 84 D C 0.107 176.425 176.300 0.029 0.000 0.973 84 D CA 0.433 54.453 54.000 0.033 0.000 0.874 84 D CB 0.194 41.008 40.800 0.023 0.000 0.930 84 D HN 0.319 nan 8.370 nan 0.000 0.521 85 Q N 0.965 120.792 119.800 0.045 0.000 2.566 85 Q HA 0.192 4.532 4.340 0.000 0.000 0.221 85 Q C 0.858 176.870 176.000 0.019 0.000 1.195 85 Q CA -0.307 55.516 55.803 0.032 0.000 0.967 85 Q CB 1.547 30.314 28.738 0.049 0.000 1.337 85 Q HN -0.033 nan 8.270 nan 0.000 0.553 86 V N 1.677 121.596 119.914 0.010 0.000 2.492 86 V HA -0.095 4.025 4.120 0.000 0.000 0.241 86 V C 1.797 177.891 176.094 -0.000 0.000 1.041 86 V CA 1.328 63.625 62.300 -0.004 0.000 1.057 86 V CB -0.009 31.816 31.823 0.004 0.000 0.711 86 V HN 0.579 nan 8.190 nan 0.000 0.468 87 R N 0.188 120.710 120.500 0.036 0.000 2.121 87 R HA 0.413 4.754 4.340 0.000 0.000 0.206 87 R C 0.977 177.350 176.300 0.122 0.000 1.094 87 R CA 0.714 56.870 56.100 0.095 0.000 1.055 87 R CB 0.007 30.345 30.300 0.063 0.000 0.964 87 R HN 0.406 nan 8.270 nan 0.000 0.473 88 A N 1.053 123.895 122.820 0.037 0.000 2.301 88 A HA 0.626 4.946 4.320 0.000 0.000 0.298 88 A C 0.206 177.761 177.584 -0.049 0.000 1.185 88 A CA 0.349 52.361 52.037 -0.042 0.000 0.830 88 A CB 0.743 19.697 19.000 -0.077 0.000 1.112 88 A HN 0.453 nan 8.150 nan 0.000 0.508 89 G N 0.151 108.882 108.800 -0.114 0.000 2.293 89 G HA2 0.198 4.158 3.960 0.000 0.000 0.282 89 G HA3 0.198 4.158 3.960 0.000 0.000 0.282 89 G C -1.233 173.825 174.900 0.263 0.000 1.299 89 G CA -0.645 44.486 45.100 0.053 0.000 1.018 89 G HN 1.025 nan 8.290 nan 0.000 0.478 90 Y N 0.331 120.818 120.300 0.312 0.000 2.308 90 Y HA 0.669 5.219 4.550 -0.000 0.000 0.329 90 Y C -0.495 175.508 175.900 0.172 0.000 1.111 90 Y CA -0.228 58.084 58.100 0.354 0.000 1.179 90 Y CB 1.114 39.718 38.460 0.241 0.000 1.201 90 Y HN 0.439 nan 8.280 nan 0.000 0.483 91 Y N 6.072 126.196 120.300 -0.294 0.000 2.402 91 Y HA 0.343 4.893 4.550 0.000 0.000 0.332 91 Y C -0.786 174.817 175.900 -0.495 0.000 0.960 91 Y CA -1.143 56.788 58.100 -0.281 0.000 1.228 91 Y CB 0.342 38.735 38.460 -0.111 0.000 1.120 91 Y HN 0.427 nan 8.280 nan 0.000 0.491 92 L N 2.338 123.043 121.223 -0.862 0.000 2.436 92 L HA 0.310 4.650 4.340 0.000 0.000 0.265 92 L C 0.807 177.486 176.870 -0.319 0.000 1.168 92 L CA 0.042 54.564 54.840 -0.529 0.000 0.815 92 L CB 0.768 42.360 42.059 -0.778 0.000 1.109 92 L HN 0.668 nan 8.230 nan 0.000 0.462 93 S N 2.647 118.255 115.700 -0.154 0.000 2.614 93 S HA 0.550 5.020 4.470 0.000 0.000 0.265 93 S C -0.199 174.369 174.600 -0.053 0.000 1.303 93 S CA -0.526 57.626 58.200 -0.079 0.000 1.000 93 S CB 0.374 63.527 63.200 -0.080 0.000 0.935 93 S HN 0.410 nan 8.310 nan 0.000 0.551 94 I N 2.468 123.041 120.570 0.005 0.000 2.502 94 I HA 0.320 4.490 4.170 0.000 0.000 0.276 94 I C -2.542 173.574 176.117 -0.001 0.000 1.057 94 I CA -2.423 58.895 61.300 0.031 0.000 1.163 94 I CB 1.467 39.520 38.000 0.087 0.000 1.288 94 I HN 0.439 nan 8.210 nan 0.000 0.479 95 P HA -0.016 nan 4.420 nan 0.000 0.261 95 P C 1.065 178.344 177.300 -0.036 0.000 1.173 95 P CA 1.063 64.135 63.100 -0.046 0.000 0.760 95 P CB 0.575 32.251 31.700 -0.041 0.000 0.783 96 G N 2.535 111.299 108.800 -0.060 0.000 2.225 96 G HA2 -0.256 3.704 3.960 0.000 0.000 0.254 96 G HA3 -0.256 3.704 3.960 0.000 0.000 0.254 96 G C 1.007 175.892 174.900 -0.026 0.000 0.988 96 G CA 0.334 45.407 45.100 -0.044 0.000 0.625 96 G HN 0.514 nan 8.290 nan 0.000 0.527 97 K N -0.776 119.617 120.400 -0.013 0.000 2.665 97 K HA 0.228 4.549 4.320 0.000 0.000 0.197 97 K C 0.625 177.244 176.600 0.031 0.000 1.463 97 K CA 0.681 56.975 56.287 0.011 0.000 1.107 97 K CB 0.791 33.306 32.500 0.025 0.000 1.584 97 K HN 0.360 nan 8.250 nan 0.000 0.558 98 K N 0.949 121.368 120.400 0.031 0.000 2.579 98 K HA 0.473 4.793 4.320 0.000 0.000 0.250 98 K C 0.034 176.647 176.600 0.020 0.000 0.952 98 K CA -0.047 56.273 56.287 0.056 0.000 0.857 98 K CB 1.652 34.202 32.500 0.084 0.000 1.123 98 K HN -0.019 nan 8.250 nan 0.000 0.433 99 A N 4.004 126.847 122.820 0.037 0.000 1.935 99 A HA 0.042 4.363 4.320 0.000 0.000 0.214 99 A C 0.681 178.245 177.584 -0.034 0.000 1.178 99 A CA 0.448 52.476 52.037 -0.015 0.000 0.640 99 A CB 0.094 19.118 19.000 0.041 0.000 0.825 99 A HN 0.458 nan 8.150 nan 0.000 0.447 100 V N 1.602 121.487 119.914 -0.050 0.000 2.811 100 V HA 0.364 4.485 4.120 0.000 0.000 0.302 100 V C -0.200 175.790 176.094 -0.175 0.000 1.063 100 V CA -0.081 62.090 62.300 -0.215 0.000 1.088 100 V CB 1.013 32.615 31.823 -0.368 0.000 0.982 100 V HN 0.701 nan 8.190 nan 0.000 0.485 101 E N 4.628 124.689 120.200 -0.232 0.000 2.393 101 E HA 0.807 5.157 4.350 0.000 0.000 0.273 101 E C -1.295 175.129 176.600 -0.294 0.000 0.918 101 E CA -0.804 55.470 56.400 -0.210 0.000 0.773 101 E CB 2.295 31.934 29.700 -0.100 0.000 1.275 101 E HN 0.756 nan 8.360 nan 0.000 0.451 102 S N 0.645 116.114 115.700 -0.386 0.000 2.588 102 S HA 0.663 5.133 4.470 0.000 0.000 0.269 102 S C -1.513 172.883 174.600 -0.340 0.000 1.157 102 S CA -0.995 57.038 58.200 -0.279 0.000 0.824 102 S CB 1.281 64.305 63.200 -0.292 0.000 1.126 102 S HN 0.580 nan 8.310 nan 0.000 0.464 103 F N 1.274 121.152 119.950 -0.121 0.000 2.507 103 F HA 0.688 5.216 4.527 0.001 0.000 0.328 103 F C -0.510 175.363 175.800 0.120 0.000 1.136 103 F CA -0.836 57.199 58.000 0.059 0.000 0.930 103 F CB 1.357 40.574 39.000 0.363 0.000 1.166 103 F HN 1.050 nan 8.300 nan 0.000 0.436 104 C N 8.030 127.058 119.300 -0.453 0.000 2.355 104 C HA 0.840 5.300 4.460 0.000 0.000 0.332 104 C C -1.137 173.537 174.990 -0.526 0.000 1.255 104 C CA -0.340 58.466 59.018 -0.355 0.000 1.792 104 C CB -0.344 27.302 27.740 -0.157 0.000 2.300 104 C HN 0.840 nan 8.230 nan 0.000 0.515 105 Y N 4.037 124.100 120.300 -0.396 0.000 2.581 105 Y HA 0.826 5.376 4.550 0.000 0.000 0.345 105 Y C -1.085 174.781 175.900 -0.056 0.000 1.036 105 Y CA -1.485 56.413 58.100 -0.337 0.000 1.042 105 Y CB 0.473 38.681 38.460 -0.421 0.000 1.289 105 Y HN 0.593 nan 8.280 nan 0.000 0.471 106 L N 1.085 122.325 121.223 0.028 0.000 2.391 106 L HA 0.432 4.772 4.340 0.000 0.000 0.266 106 L C 0.069 176.722 176.870 -0.361 0.000 1.035 106 L CA -1.564 53.258 54.840 -0.030 0.000 0.877 106 L CB 0.712 42.801 42.059 0.050 0.000 1.504 106 L HN 0.737 nan 8.230 nan 0.000 0.503 107 N N 1.378 119.672 118.700 -0.677 0.000 2.301 107 N HA -0.048 4.692 4.740 0.000 0.000 0.267 107 N C -1.961 173.097 175.510 -0.754 0.000 1.304 107 N CA -0.717 51.647 53.050 -1.144 0.000 0.851 107 N CB 1.045 38.676 38.487 -1.427 0.000 1.070 107 N HN 0.235 nan 8.380 nan 0.000 0.483 108 P HA -0.052 nan 4.420 nan 0.000 0.223 108 P C 0.402 177.710 177.300 0.014 0.000 1.144 108 P CA 0.907 63.920 63.100 -0.146 0.000 0.783 108 P CB 0.280 31.945 31.700 -0.059 0.000 0.771 109 N N -1.338 117.367 118.700 0.008 0.000 2.521 109 N HA -0.015 4.725 4.740 0.000 0.000 0.188 109 N C -0.057 175.619 175.510 0.277 0.000 1.146 109 N CA 0.470 53.610 53.050 0.150 0.000 0.893 109 N CB -0.329 38.272 38.487 0.190 0.000 0.975 109 N HN 0.113 nan 8.380 nan 0.000 0.451 110 F N 2.019 121.970 119.950 0.003 0.000 2.619 110 F HA 0.149 4.676 4.527 0.001 0.000 0.350 110 F C 1.271 177.090 175.800 0.030 0.000 1.259 110 F CA -0.998 56.949 58.000 -0.089 0.000 1.204 110 F CB -1.242 37.685 39.000 -0.122 0.000 1.556 110 F HN -0.214 nan 8.300 nan 0.000 0.650 111 T N -0.756 113.962 114.554 0.273 0.000 2.923 111 T HA 0.383 4.733 4.350 0.000 0.000 0.281 111 T C -1.798 172.999 174.700 0.161 0.000 0.995 111 T CA -2.116 60.099 62.100 0.192 0.000 0.985 111 T CB 1.849 70.817 68.868 0.165 0.000 1.114 111 T HN -0.019 nan 8.240 nan 0.000 0.548 112 P HA -0.068 nan 4.420 nan 0.000 0.219 112 P C 0.829 178.174 177.300 0.075 0.000 1.146 112 P CA 1.062 64.212 63.100 0.082 0.000 0.808 112 P CB -0.106 31.633 31.700 0.065 0.000 0.779 113 D N -3.530 116.920 120.400 0.084 0.000 2.339 113 D HA -0.091 4.549 4.640 0.000 0.000 0.217 113 D C 0.694 177.037 176.300 0.071 0.000 1.050 113 D CA -0.019 54.016 54.000 0.058 0.000 0.856 113 D CB -1.298 39.525 40.800 0.038 0.000 0.922 113 D HN 0.214 nan 8.370 nan 0.000 0.518 114 H N 1.340 120.424 119.070 0.024 0.000 2.848 114 H HA 0.058 4.614 4.556 0.000 0.000 0.341 114 H C -1.604 173.696 175.328 -0.047 0.000 1.060 114 H CA -1.013 55.047 56.048 0.020 0.000 1.444 114 H CB 1.600 31.408 29.762 0.078 0.000 1.446 114 H HN -0.187 nan 8.280 nan 0.000 0.583 115 P HA -0.133 nan 4.420 nan 0.000 0.216 115 P C 1.395 178.663 177.300 -0.053 0.000 1.150 115 P CA 1.230 64.263 63.100 -0.111 0.000 0.837 115 P CB 0.359 31.952 31.700 -0.178 0.000 0.786 116 R N -1.102 119.440 120.500 0.070 0.000 2.153 116 R HA 0.054 4.394 4.340 0.000 0.000 0.218 116 R C 2.032 178.128 176.300 -0.339 0.000 1.072 116 R CA 0.853 56.758 56.100 -0.326 0.000 0.990 116 R CB -1.083 28.699 30.300 -0.863 0.000 0.889 116 R HN 0.269 nan 8.270 nan 0.000 0.452 117 I N 1.178 121.658 120.570 -0.150 0.000 2.286 117 I HA -0.168 4.002 4.170 0.000 0.000 0.245 117 I C 2.309 178.384 176.117 -0.070 0.000 1.104 117 I CA 1.051 62.281 61.300 -0.117 0.000 1.397 117 I CB -0.851 37.131 38.000 -0.030 0.000 1.072 117 I HN 0.101 nan 8.210 nan 0.000 0.417 118 Q N 0.778 120.554 119.800 -0.041 0.000 2.084 118 Q HA -0.103 4.237 4.340 0.000 0.000 0.202 118 Q C 2.297 178.259 176.000 -0.063 0.000 0.978 118 Q CA 1.829 57.609 55.803 -0.038 0.000 0.844 118 Q CB -0.347 28.373 28.738 -0.030 0.000 0.898 118 Q HN 0.512 nan 8.270 nan 0.000 0.426 119 A N 0.778 123.539 122.820 -0.098 0.000 2.168 119 A HA -0.088 4.232 4.320 0.000 0.000 0.215 119 A C 0.447 177.962 177.584 -0.115 0.000 1.152 119 A CA 0.518 52.489 52.037 -0.110 0.000 0.716 119 A CB 0.032 18.946 19.000 -0.142 0.000 0.794 119 A HN 0.251 nan 8.150 nan 0.000 0.465 120 K N 0.109 120.435 120.400 -0.124 0.000 3.117 120 K HA -0.120 4.200 4.320 0.000 0.000 0.269 120 K C -0.312 176.208 176.600 -0.133 0.000 1.098 120 K CA 1.156 57.381 56.287 -0.103 0.000 0.785 120 K CB -3.167 29.299 32.500 -0.057 0.000 1.242 120 K HN 0.519 nan 8.250 nan 0.000 0.491 121 T N 2.664 117.071 114.554 -0.245 0.000 2.916 121 T HA 0.208 4.558 4.350 0.000 0.000 0.303 121 T C -2.079 172.556 174.700 -0.107 0.000 1.025 121 T CA -0.774 61.139 62.100 -0.311 0.000 1.142 121 T CB 0.704 69.147 68.868 -0.709 0.000 0.947 121 T HN 0.016 nan 8.240 nan 0.000 0.544 122 P HA 0.035 nan 4.420 nan 0.000 0.266 122 P C 0.991 178.411 177.300 0.199 0.000 1.193 122 P CA 0.703 63.867 63.100 0.107 0.000 0.770 122 P CB 0.183 31.987 31.700 0.174 0.000 0.836 123 T N -1.688 112.928 114.554 0.104 0.000 6.412 123 T HA -0.258 4.092 4.350 0.000 0.000 0.279 123 T C 0.065 174.698 174.700 -0.111 0.000 2.177 123 T CA 1.042 63.154 62.100 0.020 0.000 3.599 123 T CB -2.922 65.972 68.868 0.044 0.000 1.259 123 T HN 0.608 nan 8.240 nan 0.000 1.146 124 H N 1.895 120.894 119.070 -0.117 0.000 2.467 124 H HA 0.851 5.407 4.556 0.000 0.000 0.326 124 H C 0.264 175.490 175.328 -0.170 0.000 1.094 124 H CA -0.347 55.518 56.048 -0.304 0.000 1.253 124 H CB 1.165 30.526 29.762 -0.669 0.000 1.439 124 H HN 0.612 nan 8.280 nan 0.000 0.479 125 E N 1.162 121.396 120.200 0.057 0.000 2.413 125 E HA 0.346 4.696 4.350 0.000 0.000 0.277 125 E C -1.086 175.596 176.600 0.136 0.000 0.958 125 E CA -1.020 55.421 56.400 0.069 0.000 0.779 125 E CB 2.780 32.516 29.700 0.060 0.000 1.278 125 E HN 0.192 nan 8.360 nan 0.000 0.456 126 V N 2.671 122.642 119.914 0.095 0.000 2.461 126 V HA 0.115 4.235 4.120 0.000 0.000 0.275 126 V C 0.196 176.331 176.094 0.068 0.000 1.047 126 V CA -0.812 61.559 62.300 0.118 0.000 0.955 126 V CB 0.586 32.470 31.823 0.101 0.000 0.988 126 V HN 0.560 nan 8.190 nan 0.000 0.471 127 N N 2.783 121.523 118.700 0.066 0.000 2.395 127 N HA 0.147 4.887 4.740 0.000 0.000 0.246 127 N C -0.211 175.202 175.510 -0.161 0.000 1.246 127 N CA 0.005 52.993 53.050 -0.105 0.000 0.879 127 N CB 1.247 39.676 38.487 -0.096 0.000 1.098 127 N HN 0.660 nan 8.380 nan 0.000 0.444 128 V N -0.942 118.785 119.914 -0.312 0.000 2.547 128 V HA 0.769 4.890 4.120 0.000 0.000 0.299 128 V C -0.900 175.009 176.094 -0.308 0.000 1.040 128 V CA -0.882 61.319 62.300 -0.165 0.000 0.913 128 V CB 1.002 32.810 31.823 -0.026 0.000 0.992 128 V HN 0.568 nan 8.190 nan 0.000 0.449 129 W N 2.834 124.273 121.300 0.232 0.000 2.950 129 W HA 0.739 5.400 4.660 0.002 0.000 0.340 129 W C -2.243 174.368 176.519 0.154 0.000 1.139 129 W CA -1.656 55.819 57.345 0.216 0.000 1.188 129 W CB 1.595 31.132 29.460 0.128 0.000 1.426 129 W HN 0.522 nan 8.180 nan 0.000 0.531 130 P HA 0.067 nan 4.420 nan 0.000 0.274 130 P C -0.405 177.062 177.300 0.279 0.000 1.260 130 P CA -0.105 63.134 63.100 0.231 0.000 0.793 130 P CB 0.797 32.521 31.700 0.040 0.000 1.048 131 D N 0.630 121.178 120.400 0.246 0.000 2.458 131 D HA -0.031 4.609 4.640 0.000 0.000 0.243 131 D C 1.233 177.660 176.300 0.211 0.000 1.146 131 D CA 0.205 54.324 54.000 0.197 0.000 0.877 131 D CB 0.576 41.464 40.800 0.147 0.000 1.176 131 D HN 0.447 nan 8.370 nan 0.000 0.461 132 E N 1.404 121.695 120.200 0.153 0.000 2.118 132 E HA -0.206 4.144 4.350 0.000 0.000 0.195 132 E C 1.590 178.248 176.600 0.097 0.000 0.992 132 E CA 2.025 58.500 56.400 0.125 0.000 0.804 132 E CB -0.101 29.642 29.700 0.072 0.000 0.741 132 E HN 0.577 nan 8.360 nan 0.000 0.458 133 T N -1.578 113.016 114.554 0.068 0.000 2.867 133 T HA -0.081 4.270 4.350 0.000 0.000 0.268 133 T C 1.721 176.418 174.700 -0.005 0.000 1.057 133 T CA 1.241 63.359 62.100 0.030 0.000 1.136 133 T CB -0.189 68.692 68.868 0.022 0.000 0.874 133 T HN 0.126 nan 8.240 nan 0.000 0.466 134 K N 0.262 120.659 120.400 -0.005 0.000 2.243 134 K HA 0.034 4.354 4.320 0.000 0.000 0.201 134 K C 0.508 176.854 176.600 -0.423 0.000 1.051 134 K CA 0.695 56.883 56.287 -0.165 0.000 0.970 134 K CB 0.141 32.582 32.500 -0.099 0.000 0.755 134 K HN 0.540 nan 8.250 nan 0.000 0.465 135 H N 0.557 119.657 119.070 0.051 0.000 2.379 135 H HA 0.216 4.772 4.556 -0.000 0.000 0.229 135 H C -2.653 172.739 175.328 0.107 0.000 1.423 135 H CA -2.136 53.957 56.048 0.074 0.000 1.375 135 H CB 0.700 30.519 29.762 0.094 0.000 1.592 135 H HN -0.000 nan 8.280 nan 0.000 0.507 136 P HA 0.031 nan 4.420 nan 0.000 0.267 136 P C 1.279 178.648 177.300 0.114 0.000 1.205 136 P CA 1.082 64.236 63.100 0.090 0.000 0.765 136 P CB 0.799 32.522 31.700 0.039 0.000 0.828 137 G N 2.807 111.663 108.800 0.093 0.000 2.205 137 G HA2 -0.395 3.565 3.960 0.000 0.000 0.261 137 G HA3 -0.395 3.565 3.960 0.000 0.000 0.261 137 G C 0.710 175.678 174.900 0.113 0.000 0.980 137 G CA 0.306 45.454 45.100 0.079 0.000 0.632 137 G HN 0.490 nan 8.290 nan 0.000 0.533 138 F N 1.316 121.275 119.950 0.015 0.000 2.102 138 F HA -0.011 4.515 4.527 -0.002 0.000 0.298 138 F C 2.650 178.366 175.800 -0.141 0.000 1.105 138 F CA 2.691 60.689 58.000 -0.004 0.000 1.239 138 F CB -0.369 38.637 39.000 0.011 0.000 0.991 138 F HN 0.360 nan 8.300 nan 0.000 0.474 139 Q N 0.077 119.607 119.800 -0.450 0.000 2.084 139 Q HA -0.226 4.114 4.340 0.000 0.000 0.202 139 Q C 1.810 177.320 176.000 -0.816 0.000 0.978 139 Q CA 2.106 57.260 55.803 -1.083 0.000 0.844 139 Q CB -0.299 27.797 28.738 -1.069 0.000 0.898 139 Q HN 0.401 nan 8.270 nan 0.000 0.426 140 D N -0.121 120.028 120.400 -0.418 0.000 2.117 140 D HA -0.158 4.482 4.640 0.000 0.000 0.197 140 D C 1.584 177.753 176.300 -0.219 0.000 0.987 140 D CA 0.919 54.760 54.000 -0.264 0.000 0.829 140 D CB -0.395 40.335 40.800 -0.117 0.000 0.961 140 D HN 0.276 nan 8.370 nan 0.000 0.460 141 F N 1.811 121.607 119.950 -0.257 0.000 2.075 141 F HA -0.139 4.388 4.527 -0.000 0.000 0.297 141 F C 2.251 177.940 175.800 -0.185 0.000 1.113 141 F CA 1.685 59.586 58.000 -0.165 0.000 1.218 141 F CB -0.326 38.606 39.000 -0.113 0.000 0.984 141 F HN -0.063 nan 8.300 nan 0.000 0.472 142 A N -0.079 122.455 122.820 -0.477 0.000 1.933 142 A HA -0.178 4.142 4.320 0.000 0.000 0.218 142 A C 2.126 179.547 177.584 -0.272 0.000 1.175 142 A CA 1.819 53.589 52.037 -0.445 0.000 0.628 142 A CB -0.850 17.648 19.000 -0.836 0.000 0.814 142 A HN 0.576 nan 8.150 nan 0.000 0.444 143 E N -1.080 118.884 120.200 -0.392 0.000 2.072 143 E HA -0.233 4.117 4.350 0.000 0.000 0.191 143 E C 2.247 178.769 176.600 -0.131 0.000 0.985 143 E CA 1.333 57.604 56.400 -0.215 0.000 0.801 143 E CB -0.125 29.430 29.700 -0.240 0.000 0.750 143 E HN 0.661 nan 8.360 nan 0.000 0.452 144 Q N 0.203 119.915 119.800 -0.146 0.000 2.124 144 Q HA -0.210 4.130 4.340 0.000 0.000 0.202 144 Q C 1.803 177.718 176.000 -0.142 0.000 0.977 144 Q CA 1.344 57.111 55.803 -0.061 0.000 0.850 144 Q CB -0.400 28.271 28.738 -0.112 0.000 0.901 144 Q HN 0.379 nan 8.270 nan 0.000 0.429 145 Y N -0.449 119.602 120.300 -0.416 0.000 2.181 145 Y HA -0.274 4.276 4.550 -0.001 0.000 0.288 145 Y C 1.902 177.666 175.900 -0.226 0.000 1.146 145 Y CA 1.870 59.760 58.100 -0.350 0.000 1.164 145 Y CB -0.719 37.507 38.460 -0.390 0.000 0.982 145 Y HN 0.301 nan 8.280 nan 0.000 0.515 146 Y N -0.813 119.214 120.300 -0.455 0.000 2.114 146 Y HA -0.343 4.207 4.550 -0.001 0.000 0.282 146 Y C 1.860 177.294 175.900 -0.778 0.000 1.165 146 Y CA 2.307 59.996 58.100 -0.685 0.000 1.148 146 Y CB -0.806 37.272 38.460 -0.636 0.000 0.972 146 Y HN 0.226 nan 8.280 nan 0.000 0.504 147 W N 0.065 121.346 121.300 -0.032 0.000 2.436 147 W HA -0.108 4.551 4.660 -0.002 0.000 0.284 147 W C 2.065 178.511 176.519 -0.121 0.000 1.225 147 W CA 0.535 57.842 57.345 -0.063 0.000 1.271 147 W CB -0.232 29.185 29.460 -0.072 0.000 1.114 147 W HN 0.011 nan 8.180 nan 0.000 0.559 148 D N -0.008 120.348 120.400 -0.073 0.000 2.097 148 D HA -0.178 4.462 4.640 0.000 0.000 0.195 148 D C 2.252 178.389 176.300 -0.272 0.000 0.989 148 D CA 1.300 55.233 54.000 -0.112 0.000 0.827 148 D CB -0.878 39.856 40.800 -0.110 0.000 0.966 148 D HN 0.005 nan 8.370 nan 0.000 0.456 149 V N 0.169 119.656 119.914 -0.712 0.000 2.667 149 V HA -0.149 3.972 4.120 0.000 0.000 0.252 149 V C 1.941 177.610 176.094 -0.709 0.000 1.065 149 V CA 0.920 62.685 62.300 -0.892 0.000 1.083 149 V CB -0.418 30.581 31.823 -1.373 0.000 0.692 149 V HN 0.061 nan 8.190 nan 0.000 0.468 150 F N 1.776 121.301 119.950 -0.708 0.000 2.126 150 F HA -0.038 4.489 4.527 -0.000 0.000 0.299 150 F C 2.115 177.986 175.800 0.118 0.000 1.096 150 F CA 2.059 59.990 58.000 -0.115 0.000 1.255 150 F CB -0.862 38.132 39.000 -0.010 0.000 0.997 150 F HN 0.202 nan 8.300 nan 0.000 0.479 151 G N 0.392 109.373 108.800 0.302 0.000 2.418 151 G HA2 -0.273 3.687 3.960 0.000 0.000 0.217 151 G HA3 -0.273 3.687 3.960 0.000 0.000 0.217 151 G C 1.565 176.585 174.900 0.200 0.000 1.158 151 G CA 0.913 46.191 45.100 0.297 0.000 0.771 151 G HN 0.438 nan 8.290 nan 0.000 0.545 152 L N 1.253 122.550 121.223 0.124 0.000 2.046 152 L HA 0.010 4.350 4.340 0.000 0.000 0.208 152 L C 2.819 179.650 176.870 -0.065 0.000 1.077 152 L CA 2.474 57.370 54.840 0.094 0.000 0.747 152 L CB -0.777 41.250 42.059 -0.054 0.000 0.896 152 L HN 0.160 nan 8.230 nan 0.000 0.432 153 S N -0.731 114.913 115.700 -0.093 0.000 2.382 153 S HA -0.162 4.309 4.470 0.000 0.000 0.228 153 S C 1.991 176.502 174.600 -0.149 0.000 1.027 153 S CA 1.382 59.508 58.200 -0.123 0.000 0.991 153 S CB -0.384 62.784 63.200 -0.053 0.000 0.823 153 S HN 0.579 nan 8.310 nan 0.000 0.469 154 S N 1.651 117.315 115.700 -0.059 0.000 2.368 154 S HA -0.060 4.410 4.470 0.000 0.000 0.225 154 S C 2.300 176.872 174.600 -0.047 0.000 1.030 154 S CA 1.006 59.207 58.200 0.002 0.000 0.999 154 S CB -0.536 62.702 63.200 0.063 0.000 0.844 154 S HN 0.616 nan 8.310 nan 0.000 0.459 155 A N 1.552 124.274 122.820 -0.164 0.000 1.883 155 A HA -0.050 4.270 4.320 0.000 0.000 0.217 155 A C 2.125 179.613 177.584 -0.159 0.000 1.186 155 A CA 1.290 53.134 52.037 -0.322 0.000 0.624 155 A CB -0.844 17.587 19.000 -0.948 0.000 0.822 155 A HN 0.455 nan 8.150 nan 0.000 0.444 156 L N -0.636 120.535 121.223 -0.087 0.000 2.042 156 L HA -0.203 4.137 4.340 0.000 0.000 0.210 156 L C 2.545 179.532 176.870 0.195 0.000 1.076 156 L CA 1.107 55.988 54.840 0.067 0.000 0.749 156 L CB -0.558 41.573 42.059 0.119 0.000 0.893 156 L HN 0.380 nan 8.230 nan 0.000 0.432 157 L N -0.451 120.840 121.223 0.113 0.000 2.131 157 L HA -0.214 4.126 4.340 0.000 0.000 0.210 157 L C 2.604 179.665 176.870 0.319 0.000 1.092 157 L CA 1.279 56.239 54.840 0.200 0.000 0.759 157 L CB -0.415 41.675 42.059 0.052 0.000 0.903 157 L HN 0.258 nan 8.230 nan 0.000 0.435 158 K N -0.117 120.390 120.400 0.178 0.000 2.057 158 K HA -0.100 4.220 4.320 0.000 0.000 0.206 158 K C 2.145 178.834 176.600 0.148 0.000 1.050 158 K CA 1.257 57.636 56.287 0.152 0.000 0.935 158 K CB -0.411 32.125 32.500 0.059 0.000 0.715 158 K HN 0.371 nan 8.250 nan 0.000 0.439 159 G N 0.190 109.048 108.800 0.096 0.000 2.402 159 G HA2 -0.239 3.722 3.960 0.000 0.000 0.216 159 G HA3 -0.239 3.722 3.960 0.000 0.000 0.216 159 G C 1.190 176.142 174.900 0.087 0.000 1.162 159 G CA 0.648 45.765 45.100 0.029 0.000 0.777 159 G HN 0.207 nan 8.290 nan 0.000 0.539 160 Y N 1.302 121.718 120.300 0.194 0.000 2.181 160 Y HA 0.021 4.570 4.550 -0.000 0.000 0.288 160 Y C 3.143 179.326 175.900 0.472 0.000 1.146 160 Y CA 0.978 59.274 58.100 0.327 0.000 1.164 160 Y CB -0.277 38.338 38.460 0.258 0.000 0.982 160 Y HN 0.266 nan 8.280 nan 0.000 0.515 161 A N 0.064 123.260 122.820 0.626 0.000 1.877 161 A HA -0.174 4.146 4.320 0.000 0.000 0.216 161 A C 2.236 179.896 177.584 0.128 0.000 1.186 161 A CA 1.702 53.931 52.037 0.320 0.000 0.620 161 A CB -1.125 18.014 19.000 0.233 0.000 0.822 161 A HN 0.465 nan 8.150 nan 0.000 0.443 162 L N -0.781 120.515 121.223 0.122 0.000 2.083 162 L HA -0.205 4.136 4.340 0.000 0.000 0.209 162 L C 3.073 179.984 176.870 0.070 0.000 1.083 162 L CA 1.003 55.876 54.840 0.054 0.000 0.752 162 L CB -0.569 41.514 42.059 0.040 0.000 0.899 162 L HN 0.454 nan 8.230 nan 0.000 0.433 163 A N -0.083 122.817 122.820 0.134 0.000 1.978 163 A HA -0.139 4.181 4.320 0.000 0.000 0.220 163 A C 2.058 179.785 177.584 0.237 0.000 1.170 163 A CA 1.384 53.533 52.037 0.188 0.000 0.636 163 A CB -0.541 18.596 19.000 0.228 0.000 0.810 163 A HN 0.424 nan 8.150 nan 0.000 0.448 164 L N -1.276 120.070 121.223 0.205 0.000 2.611 164 L HA 0.260 4.600 4.340 0.000 0.000 0.229 164 L C 1.496 178.329 176.870 -0.062 0.000 1.137 164 L CA 0.475 55.383 54.840 0.113 0.000 0.901 164 L CB 0.030 42.202 42.059 0.188 0.000 1.098 164 L HN 0.560 nan 8.230 nan 0.000 0.456 165 G N -0.400 108.356 108.800 -0.074 0.000 2.143 165 G HA2 -0.213 3.747 3.960 0.000 0.000 0.249 165 G HA3 -0.213 3.747 3.960 0.000 0.000 0.249 165 G C 0.249 175.009 174.900 -0.234 0.000 0.981 165 G CA -0.095 44.923 45.100 -0.138 0.000 0.665 165 G HN 0.174 nan 8.290 nan 0.000 0.528 166 K N 0.561 120.782 120.400 -0.298 0.000 2.210 166 K HA 0.566 4.887 4.320 0.000 0.000 0.236 166 K C 0.669 177.167 176.600 -0.171 0.000 1.016 166 K CA -0.498 55.555 56.287 -0.391 0.000 0.913 166 K CB 1.002 32.990 32.500 -0.853 0.000 1.141 166 K HN 0.560 nan 8.250 nan 0.000 0.462 167 E N 0.012 120.150 120.200 -0.104 0.000 2.404 167 E HA -0.043 4.307 4.350 0.000 0.000 0.261 167 E C 0.713 177.332 176.600 0.032 0.000 1.074 167 E CA 0.142 56.532 56.400 -0.017 0.000 0.917 167 E CB 0.427 30.133 29.700 0.008 0.000 0.965 167 E HN 0.596 nan 8.360 nan 0.000 0.433 168 E N 2.181 122.409 120.200 0.046 0.000 2.338 168 E HA -0.242 4.108 4.350 0.000 0.000 0.197 168 E C 0.415 177.083 176.600 0.114 0.000 1.007 168 E CA 1.349 57.796 56.400 0.079 0.000 0.849 168 E CB -0.353 29.384 29.700 0.061 0.000 0.774 168 E HN 0.649 nan 8.360 nan 0.000 0.506 169 N N -0.359 118.399 118.700 0.098 0.000 2.314 169 N HA 0.079 4.819 4.740 0.000 0.000 0.200 169 N C 0.558 176.131 175.510 0.105 0.000 1.135 169 N CA -0.219 52.890 53.050 0.099 0.000 0.835 169 N CB -0.038 38.482 38.487 0.055 0.000 0.989 169 N HN 0.133 nan 8.380 nan 0.000 0.478 170 F N 0.481 120.387 119.950 -0.074 0.000 2.126 170 F HA -0.158 4.369 4.527 -0.000 0.000 0.299 170 F C 1.069 176.794 175.800 -0.124 0.000 1.096 170 F CA 1.638 59.525 58.000 -0.188 0.000 1.255 170 F CB 0.030 38.780 39.000 -0.417 0.000 0.997 170 F HN -0.013 nan 8.300 nan 0.000 0.479 171 F N -0.123 119.977 119.950 0.251 0.000 2.262 171 F HA 0.222 4.749 4.527 0.000 0.000 0.292 171 F C 2.514 178.409 175.800 0.158 0.000 1.081 171 F CA 0.780 58.884 58.000 0.173 0.000 1.355 171 F CB -1.523 37.578 39.000 0.168 0.000 1.069 171 F HN -0.032 nan 8.300 nan 0.000 0.506 172 A N 1.230 124.242 122.820 0.320 0.000 2.019 172 A HA -0.198 4.122 4.320 0.000 0.000 0.219 172 A C 2.279 179.984 177.584 0.202 0.000 1.164 172 A CA 1.620 53.815 52.037 0.263 0.000 0.644 172 A CB -0.906 18.219 19.000 0.208 0.000 0.805 172 A HN 0.483 nan 8.150 nan 0.000 0.449 173 R N -1.387 119.152 120.500 0.066 0.000 2.237 173 R HA -0.093 4.247 4.340 0.000 0.000 0.219 173 R C 0.844 177.052 176.300 -0.152 0.000 1.080 173 R CA 1.529 57.580 56.100 -0.082 0.000 0.995 173 R CB -0.567 29.605 30.300 -0.215 0.000 0.875 173 R HN 0.626 nan 8.270 nan 0.000 0.462 174 H N -0.747 118.403 119.070 0.133 0.000 2.586 174 H HA 0.111 4.667 4.556 0.000 0.000 0.273 174 H C -0.701 174.765 175.328 0.230 0.000 0.997 174 H CA -0.110 56.023 56.048 0.141 0.000 1.177 174 H CB 0.317 30.138 29.762 0.098 0.000 1.471 174 H HN 0.087 nan 8.280 nan 0.000 0.538 175 F N 2.545 122.593 119.950 0.164 0.000 2.359 175 F HA 0.346 4.873 4.527 -0.000 0.000 0.370 175 F C -0.585 175.413 175.800 0.331 0.000 1.077 175 F CA -0.926 57.168 58.000 0.156 0.000 1.136 175 F CB 0.275 39.281 39.000 0.009 0.000 1.387 175 F HN -0.285 nan 8.300 nan 0.000 0.468 176 K N 6.473 126.984 120.400 0.185 0.000 2.371 176 K HA 0.400 4.720 4.320 0.000 0.000 0.251 176 K C -2.175 174.488 176.600 0.105 0.000 0.934 176 K CA -1.880 54.518 56.287 0.184 0.000 0.798 176 K CB 2.145 34.735 32.500 0.150 0.000 1.204 176 K HN 0.119 nan 8.250 nan 0.000 0.427 177 P HA -0.167 nan 4.420 nan 0.000 0.218 177 P C 0.126 177.444 177.300 0.030 0.000 1.148 177 P CA 1.234 64.210 63.100 -0.207 0.000 0.822 177 P CB 0.291 31.657 31.700 -0.558 0.000 0.784 178 D N -1.054 119.389 120.400 0.072 0.000 2.317 178 D HA -0.093 4.547 4.640 0.000 0.000 0.211 178 D C 0.872 177.410 176.300 0.396 0.000 0.966 178 D CA 1.233 55.348 54.000 0.191 0.000 0.876 178 D CB -0.198 40.681 40.800 0.131 0.000 0.927 178 D HN 0.390 nan 8.370 nan 0.000 0.519 179 D N -2.348 118.263 120.400 0.352 0.000 2.490 179 D HA -0.021 4.620 4.640 0.000 0.000 0.246 179 D C 0.450 177.022 176.300 0.453 0.000 1.196 179 D CA -0.216 54.088 54.000 0.507 0.000 0.812 179 D CB -0.519 40.541 40.800 0.434 0.000 1.191 179 D HN -0.197 nan 8.370 nan 0.000 0.531 180 T N 0.790 115.516 114.554 0.287 0.000 2.934 180 T HA 0.077 4.427 4.350 0.000 0.000 0.306 180 T C 0.955 175.802 174.700 0.245 0.000 1.042 180 T CA -0.012 62.244 62.100 0.260 0.000 1.145 180 T CB 0.297 69.314 68.868 0.248 0.000 0.982 180 T HN 0.193 nan 8.240 nan 0.000 0.544 181 L N 3.958 125.318 121.223 0.229 0.000 2.627 181 L HA 0.317 4.657 4.340 0.000 0.000 0.232 181 L C 1.538 178.477 176.870 0.114 0.000 1.150 181 L CA -0.493 54.465 54.840 0.197 0.000 0.917 181 L CB -0.685 41.471 42.059 0.161 0.000 1.104 181 L HN 0.712 nan 8.230 nan 0.000 0.445 182 A N 0.325 123.205 122.820 0.099 0.000 2.445 182 A HA 0.404 4.724 4.320 0.000 0.000 0.242 182 A C 0.498 178.080 177.584 -0.004 0.000 1.075 182 A CA 0.059 52.042 52.037 -0.089 0.000 0.777 182 A CB 0.233 19.069 19.000 -0.273 0.000 1.013 182 A HN 0.333 nan 8.150 nan 0.000 0.493 183 S N 0.604 116.236 115.700 -0.114 0.000 2.542 183 S HA 0.683 5.153 4.470 0.000 0.000 0.293 183 S C -0.735 173.861 174.600 -0.007 0.000 1.089 183 S CA -0.733 57.478 58.200 0.019 0.000 0.961 183 S CB 1.492 64.729 63.200 0.062 0.000 1.062 183 S HN 0.752 nan 8.310 nan 0.000 0.483 184 V N 2.192 122.035 119.914 -0.118 0.000 2.472 184 V HA 0.590 4.710 4.120 0.000 0.000 0.290 184 V C -0.568 175.430 176.094 -0.161 0.000 1.037 184 V CA -0.584 61.618 62.300 -0.164 0.000 0.908 184 V CB 1.538 33.063 31.823 -0.497 0.000 0.985 184 V HN 0.843 nan 8.190 nan 0.000 0.454 185 V N 6.024 125.937 119.914 -0.001 0.000 2.487 185 V HA 0.443 4.563 4.120 0.000 0.000 0.298 185 V C -0.306 175.869 176.094 0.135 0.000 1.028 185 V CA -0.539 61.778 62.300 0.028 0.000 0.860 185 V CB 1.755 33.589 31.823 0.018 0.000 0.991 185 V HN 0.648 nan 8.190 nan 0.000 0.427 186 L N 6.199 127.569 121.223 0.245 0.000 2.315 186 L HA 0.531 4.871 4.340 0.000 0.000 0.278 186 L C -0.392 176.726 176.870 0.413 0.000 1.088 186 L CA -0.050 55.010 54.840 0.366 0.000 0.899 186 L CB 0.280 42.605 42.059 0.444 0.000 1.277 186 L HN 0.496 nan 8.230 nan 0.000 0.431 187 I N 3.020 123.751 120.570 0.268 0.000 2.365 187 I HA 0.332 4.502 4.170 0.000 0.000 0.291 187 I C 0.435 176.593 176.117 0.068 0.000 1.004 187 I CA -0.327 61.020 61.300 0.078 0.000 1.311 187 I CB 1.289 39.283 38.000 -0.010 0.000 1.401 187 I HN 0.557 nan 8.210 nan 0.000 0.491 188 R N 6.286 126.626 120.500 -0.265 0.000 2.265 188 R HA 0.362 4.703 4.340 0.000 0.000 0.328 188 R C -1.739 174.427 176.300 -0.223 0.000 0.969 188 R CA -0.547 55.355 56.100 -0.330 0.000 0.832 188 R CB 0.780 30.624 30.300 -0.761 0.000 1.139 188 R HN 0.464 nan 8.270 nan 0.000 0.457 189 Y N 6.079 126.369 120.300 -0.016 0.000 2.335 189 Y HA 0.340 4.890 4.550 -0.000 0.000 0.339 189 Y C -1.771 174.168 175.900 0.066 0.000 0.987 189 Y CA -2.076 56.053 58.100 0.047 0.000 1.140 189 Y CB 1.495 39.997 38.460 0.069 0.000 1.173 189 Y HN 0.501 nan 8.280 nan 0.000 0.486 190 P HA 0.084 nan 4.420 nan 0.000 0.285 190 P C -1.390 176.067 177.300 0.261 0.000 1.269 190 P CA -0.538 62.661 63.100 0.165 0.000 0.844 190 P CB 1.391 33.119 31.700 0.046 0.000 1.094 191 Y N 2.505 122.880 120.300 0.125 0.000 2.316 191 Y HA 0.467 5.017 4.550 0.001 0.000 0.331 191 Y C -0.912 175.056 175.900 0.115 0.000 1.083 191 Y CA -0.008 58.178 58.100 0.144 0.000 1.206 191 Y CB 0.282 38.791 38.460 0.081 0.000 1.195 191 Y HN 0.165 nan 8.280 nan 0.000 0.497 192 L N 6.248 127.160 121.223 -0.518 0.000 2.436 192 L HA 0.366 4.706 4.340 0.000 0.000 0.268 192 L C -1.503 175.080 176.870 -0.479 0.000 0.974 192 L CA -0.873 53.701 54.840 -0.444 0.000 0.826 192 L CB 2.096 43.882 42.059 -0.456 0.000 1.291 192 L HN 0.563 nan 8.230 nan 0.000 0.406 193 D N 3.763 123.968 120.400 -0.324 0.000 2.421 193 D HA 0.518 5.158 4.640 0.000 0.000 0.254 193 D C -2.294 173.980 176.300 -0.044 0.000 1.238 193 D CA -0.941 52.976 54.000 -0.140 0.000 0.919 193 D CB 1.552 42.332 40.800 -0.033 0.000 1.152 193 D HN 0.218 nan 8.370 nan 0.000 0.552 194 P HA 0.315 nan 4.420 nan 0.000 0.278 194 P C -1.254 176.057 177.300 0.019 0.000 1.258 194 P CA -0.536 62.576 63.100 0.020 0.000 0.811 194 P CB 0.477 32.195 31.700 0.030 0.000 1.063 195 Y N 2.019 122.316 120.300 -0.006 0.000 2.350 195 Y HA 0.287 4.837 4.550 -0.000 0.000 0.340 195 Y C -1.886 173.996 175.900 -0.031 0.000 1.006 195 Y CA -2.134 55.981 58.100 0.026 0.000 1.166 195 Y CB 0.600 39.181 38.460 0.202 0.000 1.168 195 Y HN 0.269 nan 8.280 nan 0.000 0.502 196 P HA 0.019 nan 4.420 nan 0.000 0.271 196 P C 0.279 177.605 177.300 0.044 0.000 1.220 196 P CA 0.162 63.263 63.100 0.002 0.000 0.768 196 P CB 1.484 33.149 31.700 -0.059 0.000 0.848 197 E N 2.369 122.558 120.200 -0.018 0.000 2.160 197 E HA -0.170 4.180 4.350 0.000 0.000 0.195 197 E C 2.100 178.667 176.600 -0.054 0.000 0.991 197 E CA 1.651 58.006 56.400 -0.076 0.000 0.810 197 E CB -0.835 28.819 29.700 -0.076 0.000 0.742 197 E HN 0.716 nan 8.360 nan 0.000 0.466 198 A N 0.260 123.066 122.820 -0.023 0.000 2.125 198 A HA 0.158 4.478 4.320 0.000 0.000 0.219 198 A C 2.257 179.847 177.584 0.010 0.000 1.156 198 A CA 1.429 53.459 52.037 -0.012 0.000 0.671 198 A CB -0.358 18.639 19.000 -0.006 0.000 0.794 198 A HN 0.421 nan 8.150 nan 0.000 0.459 199 A N -0.919 121.925 122.820 0.039 0.000 2.308 199 A HA 0.511 4.832 4.320 0.000 0.000 0.217 199 A C 0.499 178.166 177.584 0.139 0.000 1.216 199 A CA -0.087 52.017 52.037 0.111 0.000 0.864 199 A CB -0.167 18.915 19.000 0.137 0.000 0.902 199 A HN 0.386 nan 8.150 nan 0.000 0.499 200 I N 0.806 121.366 120.570 -0.016 0.000 2.406 200 I HA 0.262 4.432 4.170 0.000 0.000 0.290 200 I C -0.324 175.735 176.117 -0.097 0.000 0.999 200 I CA -0.530 60.671 61.300 -0.165 0.000 1.124 200 I CB 1.864 39.540 38.000 -0.540 0.000 1.289 200 I HN 0.053 nan 8.210 nan 0.000 0.441 201 K N 3.908 124.285 120.400 -0.038 0.000 2.106 201 K HA 0.662 4.983 4.320 0.000 0.000 0.246 201 K C -0.613 175.965 176.600 -0.036 0.000 0.987 201 K CA -0.737 55.534 56.287 -0.026 0.000 0.904 201 K CB 1.701 34.201 32.500 -0.000 0.000 1.071 201 K HN 0.443 nan 8.250 nan 0.000 0.453 202 T N 0.939 115.475 114.554 -0.031 0.000 2.841 202 T HA 0.403 4.753 4.350 0.000 0.000 0.285 202 T C -0.458 174.236 174.700 -0.011 0.000 0.991 202 T CA -0.713 61.371 62.100 -0.027 0.000 0.966 202 T CB 1.595 70.442 68.868 -0.036 0.000 0.962 202 T HN 0.680 nan 8.240 nan 0.000 0.438 203 A N 2.056 124.869 122.820 -0.012 0.000 2.313 203 A HA 0.731 5.051 4.320 0.000 0.000 0.261 203 A C 1.733 179.317 177.584 0.000 0.000 1.090 203 A CA 0.024 52.056 52.037 -0.008 0.000 0.807 203 A CB -0.179 18.784 19.000 -0.062 0.000 1.055 203 A HN 1.032 nan 8.150 nan 0.000 0.492 204 A N 0.290 123.120 122.820 0.017 0.000 1.972 204 A HA -0.134 4.186 4.320 0.000 0.000 0.219 204 A C 1.416 179.004 177.584 0.008 0.000 1.169 204 A CA 2.069 54.116 52.037 0.017 0.000 0.635 204 A CB -0.658 18.359 19.000 0.028 0.000 0.810 204 A HN 0.914 nan 8.150 nan 0.000 0.446 205 D N -2.157 118.243 120.400 0.000 0.000 2.363 205 D HA 0.262 4.902 4.640 0.000 0.000 0.226 205 D C 1.162 177.460 176.300 -0.003 0.000 1.020 205 D CA 1.047 55.049 54.000 0.003 0.000 0.892 205 D CB -0.510 40.298 40.800 0.014 0.000 0.900 205 D HN 0.777 nan 8.370 nan 0.000 0.531 206 G N -0.716 108.080 108.800 -0.008 0.000 2.213 206 G HA2 -0.261 3.699 3.960 0.000 0.000 0.236 206 G HA3 -0.261 3.699 3.960 0.000 0.000 0.236 206 G C 0.451 175.348 174.900 -0.006 0.000 0.991 206 G CA 0.197 45.293 45.100 -0.006 0.000 0.629 206 G HN 0.457 nan 8.290 nan 0.000 0.517 207 T N 2.447 116.993 114.554 -0.014 0.000 2.902 207 T HA 0.375 4.725 4.350 0.000 0.000 0.301 207 T C 0.629 175.335 174.700 0.011 0.000 1.012 207 T CA 0.407 62.504 62.100 -0.005 0.000 1.151 207 T CB 0.849 69.691 68.868 -0.043 0.000 0.946 207 T HN 0.384 nan 8.240 nan 0.000 0.542 208 K N 3.316 123.748 120.400 0.054 0.000 2.322 208 K HA 0.426 4.747 4.320 0.000 0.000 0.283 208 K C -0.340 176.346 176.600 0.143 0.000 1.042 208 K CA -0.180 56.150 56.287 0.071 0.000 0.958 208 K CB 0.512 33.076 32.500 0.107 0.000 0.984 208 K HN 0.449 nan 8.250 nan 0.000 0.473 209 L N 1.162 122.454 121.223 0.115 0.000 2.354 209 L HA 0.275 4.615 4.340 0.000 0.000 0.264 209 L C 0.690 177.690 176.870 0.216 0.000 1.008 209 L CA -0.601 54.331 54.840 0.153 0.000 0.819 209 L CB 2.178 44.290 42.059 0.088 0.000 1.339 209 L HN 0.610 nan 8.230 nan 0.000 0.420 210 S N 0.804 116.677 115.700 0.289 0.000 2.483 210 S HA 0.230 4.700 4.470 0.000 0.000 0.221 210 S C -0.377 174.460 174.600 0.395 0.000 1.030 210 S CA 0.409 58.833 58.200 0.372 0.000 0.925 210 S CB 0.254 63.753 63.200 0.499 0.000 0.795 210 S HN 0.421 nan 8.310 nan 0.000 0.511 211 F N 1.715 121.757 119.950 0.154 0.000 2.605 211 F HA 0.392 4.920 4.527 0.001 0.000 0.320 211 F C -0.425 175.433 175.800 0.097 0.000 1.159 211 F CA -0.888 57.172 58.000 0.101 0.000 0.999 211 F CB 1.147 40.214 39.000 0.111 0.000 1.258 211 F HN -0.209 nan 8.300 nan 0.000 0.464 212 E N 4.051 124.026 120.200 -0.376 0.000 2.376 212 E HA 0.028 4.378 4.350 0.000 0.000 0.254 212 E C -0.443 176.112 176.600 -0.075 0.000 1.213 212 E CA -0.269 55.999 56.400 -0.221 0.000 0.945 212 E CB 0.526 30.026 29.700 -0.333 0.000 1.057 212 E HN 0.673 nan 8.360 nan 0.000 0.479 213 W N 2.733 124.029 121.300 -0.007 0.000 2.231 213 W HA 0.109 4.769 4.660 0.000 0.000 0.341 213 W C -0.104 176.473 176.519 0.096 0.000 1.298 213 W CA -0.010 57.379 57.345 0.072 0.000 1.266 213 W CB -0.232 29.299 29.460 0.118 0.000 1.172 213 W HN 0.480 nan 8.180 nan 0.000 0.568 214 H N -0.629 118.524 119.070 0.139 0.000 2.987 214 H HA 0.400 4.956 4.556 0.000 0.000 0.316 214 H C -1.719 173.656 175.328 0.079 0.000 1.380 214 H CA -0.946 55.088 56.048 -0.024 0.000 1.160 214 H CB 0.827 30.523 29.762 -0.109 0.000 1.865 214 H HN 0.566 nan 8.280 nan 0.000 0.521 215 E N 0.880 121.165 120.200 0.141 0.000 2.191 215 E HA 0.211 4.561 4.350 0.000 0.000 0.274 215 E C -0.884 175.888 176.600 0.286 0.000 0.948 215 E CA -0.968 55.529 56.400 0.163 0.000 0.802 215 E CB 1.567 31.383 29.700 0.193 0.000 1.137 215 E HN 0.367 nan 8.360 nan 0.000 0.397 216 D N 1.119 121.732 120.400 0.355 0.000 2.372 216 D HA 0.064 4.704 4.640 0.000 0.000 0.243 216 D C -0.480 175.951 176.300 0.219 0.000 1.121 216 D CA -0.114 54.099 54.000 0.356 0.000 0.898 216 D CB 1.178 42.217 40.800 0.399 0.000 1.202 216 D HN 0.015 nan 8.370 nan 0.000 0.428 217 V N 2.533 122.500 119.914 0.088 0.000 2.299 217 V HA 0.366 4.486 4.120 0.000 0.000 0.255 217 V C 0.191 176.359 176.094 0.124 0.000 1.100 217 V CA 0.054 62.372 62.300 0.030 0.000 0.938 217 V CB -0.634 31.061 31.823 -0.214 0.000 1.139 217 V HN 0.705 nan 8.190 nan 0.000 0.490 218 S N 3.409 119.308 115.700 0.332 0.000 2.627 218 S HA 0.454 4.924 4.470 0.000 0.000 0.268 218 S C -0.240 174.511 174.600 0.252 0.000 1.130 218 S CA -0.631 57.752 58.200 0.305 0.000 0.819 218 S CB 1.695 65.040 63.200 0.241 0.000 1.100 218 S HN 0.259 nan 8.310 nan 0.000 0.465 219 L N 1.129 122.428 121.223 0.127 0.000 2.034 219 L HA 0.545 4.885 4.340 0.000 0.000 0.203 219 L C 0.566 177.308 176.870 -0.213 0.000 1.074 219 L CA 1.733 56.548 54.840 -0.041 0.000 0.748 219 L CB -0.526 41.426 42.059 -0.178 0.000 0.905 219 L HN 0.851 nan 8.230 nan 0.000 0.439 220 I N -4.579 115.828 120.570 -0.271 0.000 3.074 220 I HA 0.510 4.680 4.170 0.000 0.000 0.310 220 I C -0.970 175.042 176.117 -0.175 0.000 1.153 220 I CA -0.609 60.520 61.300 -0.284 0.000 0.993 220 I CB 2.083 39.825 38.000 -0.430 0.000 1.237 220 I HN -0.219 nan 8.210 nan 0.000 0.443 221 T N 2.966 117.430 114.554 -0.150 0.000 2.807 221 T HA 0.597 4.947 4.350 0.000 0.000 0.279 221 T C -0.671 173.932 174.700 -0.161 0.000 0.993 221 T CA -0.480 61.538 62.100 -0.137 0.000 0.970 221 T CB 1.914 70.760 68.868 -0.038 0.000 0.950 221 T HN 0.435 nan 8.240 nan 0.000 0.441 222 V N 4.547 124.386 119.914 -0.125 0.000 2.357 222 V HA 0.468 4.588 4.120 0.000 0.000 0.281 222 V C -0.869 175.302 176.094 0.129 0.000 1.015 222 V CA -0.744 61.543 62.300 -0.022 0.000 0.827 222 V CB 1.144 32.947 31.823 -0.032 0.000 1.018 222 V HN 0.667 nan 8.190 nan 0.000 0.432 223 L N 5.767 127.101 121.223 0.184 0.000 2.333 223 L HA 0.633 4.973 4.340 0.000 0.000 0.280 223 L C -1.060 175.908 176.870 0.163 0.000 1.004 223 L CA -0.483 54.450 54.840 0.156 0.000 0.820 223 L CB 1.537 43.606 42.059 0.017 0.000 1.247 223 L HN 0.612 nan 8.230 nan 0.000 0.416 224 Y N 4.532 124.827 120.300 -0.008 0.000 2.328 224 Y HA 0.636 5.187 4.550 0.002 0.000 0.337 224 Y C -0.703 175.163 175.900 -0.057 0.000 1.008 224 Y CA -0.159 57.807 58.100 -0.223 0.000 1.129 224 Y CB 1.009 39.305 38.460 -0.273 0.000 1.185 224 Y HN 0.701 nan 8.280 nan 0.000 0.476 225 Q N 3.239 122.253 119.800 -1.311 0.000 2.451 225 Q HA 0.439 4.779 4.340 0.000 0.000 0.281 225 Q C -0.518 174.812 176.000 -1.117 0.000 1.099 225 Q CA -1.256 54.005 55.803 -0.902 0.000 0.806 225 Q CB 2.354 30.872 28.738 -0.367 0.000 1.419 225 Q HN 0.766 nan 8.270 nan 0.000 0.427 226 S N 1.415 116.862 115.700 -0.422 0.000 2.572 226 S HA -0.041 4.429 4.470 0.000 0.000 0.262 226 S C 0.428 174.929 174.600 -0.165 0.000 1.375 226 S CA -0.163 57.954 58.200 -0.139 0.000 0.996 226 S CB 0.107 63.299 63.200 -0.012 0.000 0.892 226 S HN 0.523 nan 8.310 nan 0.000 0.562 227 N N 1.477 120.130 118.700 -0.078 0.000 3.245 227 N HA 0.236 4.976 4.740 0.000 0.000 0.296 227 N C -1.545 173.920 175.510 -0.075 0.000 1.254 227 N CA -0.090 52.911 53.050 -0.081 0.000 1.190 227 N CB -0.566 37.892 38.487 -0.049 0.000 1.460 227 N HN 0.265 nan 8.380 nan 0.000 0.538 228 V N 1.912 121.770 119.914 -0.093 0.000 2.524 228 V HA 0.230 4.350 4.120 0.000 0.000 0.297 228 V C 0.041 176.069 176.094 -0.110 0.000 1.035 228 V CA -1.040 61.201 62.300 -0.097 0.000 0.867 228 V CB 1.684 33.445 31.823 -0.103 0.000 1.004 228 V HN 0.300 nan 8.190 nan 0.000 0.426 229 Q N 3.794 123.537 119.800 -0.095 0.000 2.300 229 Q HA 0.080 4.420 4.340 0.000 0.000 0.280 229 Q C 0.495 176.430 176.000 -0.109 0.000 1.033 229 Q CA 1.223 56.974 55.803 -0.087 0.000 0.903 229 Q CB 0.821 29.519 28.738 -0.066 0.000 1.195 229 Q HN 1.092 nan 8.270 nan 0.000 0.386 230 N N 2.337 120.974 118.700 -0.103 0.000 1.944 230 N HA 0.085 4.826 4.740 0.000 0.000 0.255 230 N C -0.516 174.956 175.510 -0.063 0.000 1.272 230 N CA -0.229 52.755 53.050 -0.110 0.000 0.783 230 N CB -0.065 38.314 38.487 -0.180 0.000 1.379 230 N HN 0.313 nan 8.380 nan 0.000 0.517 231 L N 1.436 122.621 121.223 -0.063 0.000 2.375 231 L HA 0.439 4.780 4.340 0.000 0.000 0.271 231 L C -0.246 176.600 176.870 -0.041 0.000 1.107 231 L CA -0.345 54.474 54.840 -0.035 0.000 0.806 231 L CB 1.358 43.354 42.059 -0.106 0.000 1.146 231 L HN 0.277 nan 8.230 nan 0.000 0.447 232 Q N 1.577 121.401 119.800 0.041 0.000 2.397 232 Q HA 0.578 4.918 4.340 0.000 0.000 0.275 232 Q C -1.415 174.702 176.000 0.194 0.000 1.090 232 Q CA -0.672 55.189 55.803 0.096 0.000 0.809 232 Q CB 3.521 32.361 28.738 0.170 0.000 1.362 232 Q HN 0.402 nan 8.270 nan 0.000 0.431 233 V N 1.293 121.287 119.914 0.133 0.000 2.495 233 V HA 0.312 4.433 4.120 0.000 0.000 0.298 233 V C -0.876 175.208 176.094 -0.017 0.000 1.031 233 V CA -0.472 61.909 62.300 0.134 0.000 0.871 233 V CB 1.857 33.714 31.823 0.056 0.000 0.988 233 V HN 0.822 nan 8.190 nan 0.000 0.432 234 E N 3.917 123.968 120.200 -0.248 0.000 2.316 234 E HA 0.501 4.851 4.350 0.000 0.000 0.275 234 E C -0.129 176.310 176.600 -0.267 0.000 1.029 234 E CA 0.004 56.015 56.400 -0.649 0.000 0.871 234 E CB 0.987 30.187 29.700 -0.832 0.000 1.022 234 E HN 0.974 nan 8.360 nan 0.000 0.418 235 T N 0.231 114.647 114.554 -0.230 0.000 2.742 235 T HA 0.564 4.914 4.350 0.000 0.000 0.282 235 T C 1.034 175.662 174.700 -0.119 0.000 1.025 235 T CA -0.159 61.869 62.100 -0.119 0.000 1.020 235 T CB 1.027 69.860 68.868 -0.060 0.000 1.317 235 T HN 0.336 nan 8.240 nan 0.000 0.538 236 A N 0.493 123.269 122.820 -0.074 0.000 1.908 236 A HA 0.235 4.555 4.320 0.000 0.000 0.218 236 A C 2.339 179.890 177.584 -0.055 0.000 1.181 236 A CA 1.976 53.977 52.037 -0.060 0.000 0.627 236 A CB -1.537 nan 19.000 nan 0.000 0.818 236 A HN 1.457 nan 8.150 nan 0.000 0.445 237 A N -1.289 121.504 122.820 -0.045 0.000 2.261 237 A HA 0.471 4.791 4.320 0.000 0.000 0.208 237 A C 1.334 178.901 177.584 -0.029 0.000 1.223 237 A CA 1.225 53.245 52.037 -0.030 0.000 0.833 237 A CB -1.433 nan 19.000 nan 0.000 0.830 237 A HN 2.163 nan 8.150 nan 0.000 0.483 238 G N -1.726 107.035 108.800 -0.064 0.000 2.610 238 G HA2 -0.125 3.835 3.960 0.000 0.000 0.304 238 G HA3 -0.125 3.835 3.960 0.000 0.000 0.304 238 G C -0.519 174.324 174.900 -0.096 0.000 1.309 238 G CA -0.582 44.485 45.100 -0.056 0.000 0.906 238 G HN 0.321 nan 8.290 nan 0.000 0.521 239 Y N 1.747 122.042 120.300 -0.008 0.000 2.442 239 Y HA 0.464 5.014 4.550 0.000 0.000 0.330 239 Y C 1.395 177.294 175.900 -0.002 0.000 1.129 239 Y CA 0.720 58.821 58.100 0.001 0.000 1.365 239 Y CB 0.835 39.301 38.460 0.010 0.000 1.233 239 Y HN 0.525 nan 8.280 nan 0.000 0.529 240 Q N 2.193 122.064 119.800 0.119 0.000 2.377 240 Q HA 0.273 4.613 4.340 0.000 0.000 0.271 240 Q C -1.353 174.674 176.000 0.044 0.000 1.077 240 Q CA -1.242 54.597 55.803 0.059 0.000 0.820 240 Q CB 1.930 30.679 28.738 0.018 0.000 1.347 240 Q HN 0.546 nan 8.270 nan 0.000 0.444 241 D N 1.928 122.339 120.400 0.019 0.000 2.351 241 D HA 0.221 4.861 4.640 0.000 0.000 0.251 241 D C -0.384 175.890 176.300 -0.044 0.000 1.137 241 D CA 0.164 54.158 54.000 -0.009 0.000 0.879 241 D CB 0.881 41.676 40.800 -0.007 0.000 1.181 241 D HN 0.347 nan 8.370 nan 0.000 0.448 242 I N 2.847 123.361 120.570 -0.094 0.000 2.352 242 I HA 0.026 4.196 4.170 0.000 0.000 0.290 242 I C 1.308 177.401 176.117 -0.039 0.000 1.036 242 I CA -0.589 60.637 61.300 -0.124 0.000 1.336 242 I CB 0.572 38.385 38.000 -0.311 0.000 1.407 242 I HN 0.294 nan 8.210 nan 0.000 0.497 243 E N 6.409 126.626 120.200 0.029 0.000 2.418 243 E HA 0.354 4.704 4.350 0.000 0.000 0.261 243 E C -0.351 176.300 176.600 0.084 0.000 1.070 243 E CA -0.755 55.670 56.400 0.042 0.000 0.931 243 E CB 0.903 30.631 29.700 0.046 0.000 0.954 243 E HN 0.600 nan 8.360 nan 0.000 0.439 244 A N 2.162 124.985 122.820 0.005 0.000 2.332 244 A HA 0.244 4.564 4.320 0.000 0.000 0.258 244 A C -0.074 177.431 177.584 -0.132 0.000 1.087 244 A CA -0.205 51.817 52.037 -0.024 0.000 0.802 244 A CB 0.611 19.571 19.000 -0.067 0.000 1.042 244 A HN 0.789 nan 8.150 nan 0.000 0.489 245 D N 0.034 120.303 120.400 -0.217 0.000 2.349 245 D HA 0.241 4.881 4.640 0.000 0.000 0.224 245 D C -0.543 175.611 176.300 -0.244 0.000 1.323 245 D CA 0.509 54.279 54.000 -0.383 0.000 0.917 245 D CB 0.104 40.329 40.800 -0.958 0.000 1.524 245 D HN 0.632 nan 8.370 nan 0.000 0.505 246 D N 1.297 121.613 120.400 -0.140 0.000 3.060 246 D HA 0.164 4.804 4.640 0.000 0.000 0.245 246 D C 0.976 177.322 176.300 0.077 0.000 1.274 246 D CA 0.449 54.418 54.000 -0.051 0.000 0.864 246 D CB 0.461 41.225 40.800 -0.060 0.000 1.073 246 D HN 0.226 nan 8.370 nan 0.000 0.473 247 T N -2.150 112.421 114.554 0.029 0.000 2.964 247 T HA 0.391 4.742 4.350 0.000 0.000 0.250 247 T C 1.355 176.194 174.700 0.231 0.000 0.982 247 T CA 0.954 63.124 62.100 0.118 0.000 0.959 247 T CB 0.374 69.281 68.868 0.064 0.000 1.141 247 T HN 0.443 nan 8.240 nan 0.000 0.494 248 G N -0.237 108.639 108.800 0.128 0.000 2.502 248 G HA2 0.536 4.496 3.960 0.000 0.000 0.305 248 G HA3 0.536 4.496 3.960 0.000 0.000 0.305 248 G C -1.475 173.564 174.900 0.232 0.000 1.190 248 G CA -0.494 44.788 45.100 0.303 0.000 0.933 248 G HN 0.352 nan 8.290 nan 0.000 0.503 249 Y N -0.566 119.904 120.300 0.283 0.000 2.320 249 Y HA 0.360 4.910 4.550 -0.001 0.000 0.334 249 Y C 0.310 176.261 175.900 0.084 0.000 1.055 249 Y CA -0.487 57.694 58.100 0.134 0.000 1.143 249 Y CB 1.916 40.355 38.460 -0.034 0.000 1.193 249 Y HN 0.357 nan 8.280 nan 0.000 0.477 250 L N 5.746 126.992 121.223 0.038 0.000 2.319 250 L HA 0.395 4.735 4.340 0.000 0.000 0.280 250 L C -1.087 175.633 176.870 -0.249 0.000 1.099 250 L CA -0.072 54.565 54.840 -0.337 0.000 0.828 250 L CB -0.065 41.777 42.059 -0.363 0.000 1.150 250 L HN 0.362 nan 8.230 nan 0.000 0.442 251 I N 5.772 126.050 120.570 -0.487 0.000 2.474 251 I HA 0.494 4.664 4.170 0.000 0.000 0.294 251 I C -0.448 175.324 176.117 -0.574 0.000 1.005 251 I CA -0.542 60.407 61.300 -0.586 0.000 1.113 251 I CB 1.446 38.805 38.000 -1.068 0.000 1.289 251 I HN 0.778 nan 8.210 nan 0.000 0.436 252 N N 4.040 122.456 118.700 -0.473 0.000 2.494 252 N HA 0.354 5.094 4.740 0.000 0.000 0.270 252 N C -1.301 173.997 175.510 -0.353 0.000 1.285 252 N CA -0.415 52.277 53.050 -0.598 0.000 0.812 252 N CB 1.790 39.550 38.487 -1.211 0.000 1.557 252 N HN 0.417 nan 8.380 nan 0.000 0.487 253 C N 0.247 119.372 119.300 -0.292 0.000 2.605 253 C HA 0.711 5.171 4.460 0.000 0.000 0.404 253 C C 1.484 176.406 174.990 -0.113 0.000 1.284 253 C CA 0.071 58.961 59.018 -0.214 0.000 2.199 253 C CB 0.297 27.952 27.740 -0.141 0.000 2.647 253 C HN 0.775 nan 8.230 nan 0.000 0.604 254 G N 0.691 109.466 108.800 -0.041 0.000 2.613 254 G HA2 0.437 4.397 3.960 0.000 0.000 0.303 254 G HA3 0.437 4.397 3.960 0.000 0.000 0.303 254 G C 0.862 175.823 174.900 0.102 0.000 1.312 254 G CA 0.322 45.473 45.100 0.086 0.000 1.036 254 G HN 0.852 nan 8.290 nan 0.000 0.513 255 S N -1.559 114.258 115.700 0.195 0.000 2.447 255 S HA -0.164 4.306 4.470 0.000 0.000 0.233 255 S C 1.880 176.517 174.600 0.061 0.000 1.006 255 S CA 1.078 59.385 58.200 0.178 0.000 0.957 255 S CB -0.457 62.897 63.200 0.256 0.000 0.773 255 S HN 0.563 nan 8.310 nan 0.000 0.507 256 Y N 1.524 121.667 120.300 -0.262 0.000 2.242 256 Y HA 0.027 4.577 4.550 0.000 0.000 0.291 256 Y C 2.406 178.209 175.900 -0.161 0.000 1.137 256 Y CA 1.577 59.359 58.100 -0.530 0.000 1.181 256 Y CB -0.368 37.612 38.460 -0.800 0.000 0.989 256 Y HN 0.327 nan 8.280 nan 0.000 0.527 257 M N 0.124 119.706 119.600 -0.029 0.000 2.117 257 M HA -0.082 4.398 4.480 0.000 0.000 0.262 257 M C 2.231 178.496 176.300 -0.058 0.000 1.065 257 M CA 1.980 57.243 55.300 -0.063 0.000 1.114 257 M CB -0.714 31.825 32.600 -0.102 0.000 1.361 257 M HN 0.236 nan 8.290 nan 0.000 0.408 258 A N -1.264 121.541 122.820 -0.025 0.000 1.908 258 A HA -0.248 4.072 4.320 0.000 0.000 0.218 258 A C 2.093 179.636 177.584 -0.067 0.000 1.181 258 A CA 2.260 54.288 52.037 -0.014 0.000 0.627 258 A CB -1.301 17.718 19.000 0.031 0.000 0.818 258 A HN 0.753 nan 8.150 nan 0.000 0.445 259 H N -0.078 118.874 119.070 -0.197 0.000 2.321 259 H HA -0.010 4.546 4.556 0.000 0.000 0.300 259 H C 1.726 176.871 175.328 -0.305 0.000 1.087 259 H CA 2.015 57.912 56.048 -0.252 0.000 1.319 259 H CB -0.279 29.274 29.762 -0.348 0.000 1.379 259 H HN 0.353 nan 8.280 nan 0.000 0.501 260 L N -0.216 120.768 121.223 -0.399 0.000 2.141 260 L HA -0.097 4.244 4.340 0.000 0.000 0.209 260 L C 2.074 178.568 176.870 -0.627 0.000 1.094 260 L CA 1.676 56.278 54.840 -0.396 0.000 0.763 260 L CB -0.431 41.578 42.059 -0.083 0.000 0.908 260 L HN 0.531 nan 8.230 nan 0.000 0.437 261 T N -4.781 109.458 114.554 -0.526 0.000 3.105 261 T HA 0.073 4.423 4.350 0.000 0.000 0.253 261 T C 0.842 175.306 174.700 -0.393 0.000 1.047 261 T CA -0.105 61.617 62.100 -0.631 0.000 0.944 261 T CB -0.247 68.412 68.868 -0.349 0.000 1.016 261 T HN 0.266 nan 8.240 nan 0.000 0.544 262 N N 2.292 120.788 118.700 -0.340 0.000 2.725 262 N HA -0.248 4.492 4.740 0.000 0.000 0.251 262 N C 0.146 175.598 175.510 -0.097 0.000 1.031 262 N CA 0.960 53.884 53.050 -0.209 0.000 0.720 262 N CB -2.032 36.335 38.487 -0.199 0.000 0.930 262 N HN 0.579 nan 8.380 nan 0.000 0.543 263 N N -2.365 116.297 118.700 -0.064 0.000 2.828 263 N HA -0.294 4.447 4.740 0.000 0.000 0.248 263 N C 0.553 176.101 175.510 0.062 0.000 1.044 263 N CA 1.243 54.296 53.050 0.005 0.000 0.851 263 N CB -1.603 36.889 38.487 0.008 0.000 1.136 263 N HN 0.637 nan 8.380 nan 0.000 0.572 264 Y N 0.256 120.500 120.300 -0.093 0.000 2.145 264 Y HA -0.059 4.491 4.550 0.000 0.000 0.286 264 Y C 0.171 176.156 175.900 0.143 0.000 1.145 264 Y CA 1.726 59.791 58.100 -0.059 0.000 1.148 264 Y CB -0.028 38.303 38.460 -0.215 0.000 0.981 264 Y HN 0.161 nan 8.280 nan 0.000 0.507 265 Y N 2.787 123.054 120.300 -0.056 0.000 2.595 265 Y HA 0.337 4.887 4.550 0.001 0.000 0.336 265 Y C 0.162 176.026 175.900 -0.061 0.000 0.996 265 Y CA -1.826 56.210 58.100 -0.105 0.000 1.260 265 Y CB -0.102 38.346 38.460 -0.019 0.000 1.108 265 Y HN -0.035 nan 8.280 nan 0.000 0.509 266 K N 1.546 121.995 120.400 0.082 0.000 2.276 266 K HA 0.495 4.815 4.320 0.000 0.000 0.259 266 K C 0.146 176.759 176.600 0.022 0.000 1.001 266 K CA -0.393 55.919 56.287 0.042 0.000 0.927 266 K CB 0.766 33.279 32.500 0.023 0.000 0.969 266 K HN 0.648 nan 8.250 nan 0.000 0.490 267 A N 4.302 127.143 122.820 0.035 0.000 2.376 267 A HA 0.238 4.558 4.320 0.000 0.000 0.298 267 A C -2.117 175.501 177.584 0.057 0.000 1.271 267 A CA -1.490 50.569 52.037 0.036 0.000 0.926 267 A CB -0.362 18.690 19.000 0.087 0.000 1.141 267 A HN 0.383 nan 8.150 nan 0.000 0.539 268 P HA 0.152 nan 4.420 nan 0.000 0.271 268 P C -0.373 177.089 177.300 0.269 0.000 1.216 268 P CA 0.215 63.378 63.100 0.105 0.000 0.771 268 P CB 0.624 32.357 31.700 0.055 0.000 0.864 269 I N 5.080 125.776 120.570 0.211 0.000 2.471 269 I HA 0.163 4.333 4.170 0.000 0.000 0.286 269 I C 1.182 177.489 176.117 0.316 0.000 1.079 269 I CA 0.096 61.525 61.300 0.216 0.000 1.398 269 I CB 0.078 38.155 38.000 0.127 0.000 1.403 269 I HN 0.532 nan 8.210 nan 0.000 0.530 270 H N 6.244 125.420 119.070 0.175 0.000 2.990 270 H HA 0.760 5.317 4.556 0.000 0.000 0.343 270 H C -1.343 174.134 175.328 0.248 0.000 1.270 270 H CA -1.313 54.879 56.048 0.240 0.000 1.118 270 H CB 1.668 31.582 29.762 0.253 0.000 1.861 270 H HN 0.669 nan 8.280 nan 0.000 0.544 271 R N 0.161 120.859 120.500 0.329 0.000 2.734 271 R HA 0.630 4.970 4.340 0.000 0.000 0.271 271 R C -1.958 174.511 176.300 0.283 0.000 1.021 271 R CA -1.054 55.230 56.100 0.307 0.000 0.893 271 R CB 1.752 32.158 30.300 0.177 0.000 1.244 271 R HN 0.260 nan 8.270 nan 0.000 0.464 272 V N 2.256 122.350 119.914 0.300 0.000 2.357 272 V HA 0.314 4.435 4.120 0.000 0.000 0.284 272 V C 0.040 176.219 176.094 0.142 0.000 1.018 272 V CA -0.837 61.591 62.300 0.213 0.000 0.841 272 V CB 1.310 33.303 31.823 0.283 0.000 0.991 272 V HN 0.620 nan 8.190 nan 0.000 0.437 273 K N 3.107 123.543 120.400 0.060 0.000 2.355 273 K HA 0.095 4.415 4.320 0.000 0.000 0.270 273 K C -0.278 176.363 176.600 0.067 0.000 1.003 273 K CA -0.370 55.951 56.287 0.056 0.000 0.957 273 K CB 0.987 33.487 32.500 0.001 0.000 0.939 273 K HN 0.705 nan 8.250 nan 0.000 0.482 274 W N 3.735 125.001 121.300 -0.057 0.000 2.308 274 W HA 0.207 4.868 4.660 0.001 0.000 0.324 274 W C -1.125 175.308 176.519 -0.142 0.000 1.387 274 W CA -0.150 57.131 57.345 -0.107 0.000 1.250 274 W CB 0.411 29.783 29.460 -0.148 0.000 1.257 274 W HN 0.100 nan 8.180 nan 0.000 0.554 275 V N 7.200 126.582 119.914 -0.887 0.000 2.686 275 V HA 0.123 4.243 4.120 0.000 0.000 0.306 275 V C -0.273 175.196 176.094 -1.042 0.000 1.065 275 V CA -1.221 60.502 62.300 -0.962 0.000 0.894 275 V CB 1.747 33.288 31.823 -0.470 0.000 1.004 275 V HN 0.505 nan 8.190 nan 0.000 0.424 276 N N 3.467 121.543 118.700 -1.040 0.000 2.807 276 N HA 0.577 5.317 4.740 0.000 0.000 0.259 276 N C -0.451 175.071 175.510 0.019 0.000 1.149 276 N CA 0.228 53.041 53.050 -0.395 0.000 1.042 276 N CB 0.603 38.959 38.487 -0.218 0.000 1.367 276 N HN 0.971 nan 8.380 nan 0.000 0.516 277 A N 1.713 124.573 122.820 0.066 0.000 2.547 277 A HA 0.395 4.715 4.320 0.000 0.000 0.297 277 A C -0.812 176.872 177.584 0.165 0.000 1.056 277 A CA -0.776 51.327 52.037 0.110 0.000 0.688 277 A CB 1.043 20.025 19.000 -0.030 0.000 1.282 277 A HN 0.397 nan 8.150 nan 0.000 0.400 278 E N 1.522 121.823 120.200 0.169 0.000 2.104 278 E HA 0.432 4.782 4.350 0.000 0.000 0.278 278 E C 0.252 176.920 176.600 0.114 0.000 1.127 278 E CA 0.244 56.736 56.400 0.155 0.000 0.897 278 E CB -0.013 29.765 29.700 0.129 0.000 1.043 278 E HN 0.611 nan 8.360 nan 0.000 0.410 279 R N 2.279 122.866 120.500 0.145 0.000 2.795 279 R HA 0.520 4.860 4.340 0.000 0.000 0.268 279 R C -0.866 175.562 176.300 0.214 0.000 1.041 279 R CA -1.044 55.136 56.100 0.133 0.000 0.927 279 R CB 1.131 31.458 30.300 0.044 0.000 1.235 279 R HN 0.331 nan 8.270 nan 0.000 0.463 280 Q N 0.335 120.262 119.800 0.212 0.000 2.377 280 Q HA 0.456 4.796 4.340 0.000 0.000 0.271 280 Q C -1.383 174.762 176.000 0.241 0.000 1.077 280 Q CA -1.015 54.962 55.803 0.290 0.000 0.820 280 Q CB 2.643 31.593 28.738 0.355 0.000 1.347 280 Q HN 0.566 nan 8.270 nan 0.000 0.444 281 S N 2.494 118.369 115.700 0.292 0.000 2.779 281 S HA 0.511 4.981 4.470 0.000 0.000 0.293 281 S C -1.200 173.536 174.600 0.226 0.000 1.150 281 S CA -0.544 57.787 58.200 0.219 0.000 1.057 281 S CB 0.296 63.663 63.200 0.280 0.000 1.021 281 S HN 0.538 nan 8.310 nan 0.000 0.485 282 L N 6.622 127.986 121.223 0.234 0.000 2.581 282 L HA 0.442 4.782 4.340 0.000 0.000 0.241 282 L C -2.372 174.601 176.870 0.172 0.000 1.265 282 L CA -1.729 53.253 54.840 0.236 0.000 0.954 282 L CB 1.082 43.319 42.059 0.297 0.000 1.269 282 L HN 0.405 nan 8.230 nan 0.000 0.475 283 P HA 0.117 nan 4.420 nan 0.000 0.278 283 P C -1.050 176.125 177.300 -0.208 0.000 1.238 283 P CA -0.207 62.767 63.100 -0.211 0.000 0.794 283 P CB 1.331 32.673 31.700 -0.597 0.000 0.955 284 F N 3.228 122.936 119.950 -0.402 0.000 2.375 284 F HA 0.453 4.981 4.527 0.002 0.000 0.361 284 F C -1.081 174.430 175.800 -0.481 0.000 1.117 284 F CA -1.361 56.416 58.000 -0.372 0.000 1.037 284 F CB 0.389 39.229 39.000 -0.268 0.000 1.192 284 F HN 0.046 nan 8.300 nan 0.000 0.452 285 F N 6.013 125.710 119.950 -0.421 0.000 2.421 285 F HA 0.340 4.868 4.527 0.001 0.000 0.358 285 F C 0.057 175.455 175.800 -0.669 0.000 1.115 285 F CA -0.793 56.977 58.000 -0.385 0.000 1.160 285 F CB 0.772 39.654 39.000 -0.197 0.000 1.123 285 F HN 0.061 nan 8.300 nan 0.000 0.508 286 V N 5.279 124.933 119.914 -0.433 0.000 2.370 286 V HA 0.153 4.273 4.120 0.000 0.000 0.257 286 V C -0.075 175.815 176.094 -0.341 0.000 1.064 286 V CA -0.352 61.627 62.300 -0.535 0.000 0.975 286 V CB -0.431 31.041 31.823 -0.586 0.000 1.067 286 V HN 0.612 nan 8.190 nan 0.000 0.485 287 N N 4.479 123.016 118.700 -0.272 0.000 2.370 287 N HA 0.622 5.362 4.740 0.000 0.000 0.303 287 N C -0.166 175.055 175.510 -0.482 0.000 1.103 287 N CA -0.621 52.182 53.050 -0.412 0.000 0.848 287 N CB 2.436 40.890 38.487 -0.056 0.000 1.235 287 N HN 0.352 nan 8.380 nan 0.000 0.496 288 L N -0.113 120.430 121.223 -1.133 0.000 2.777 288 L HA 0.509 4.849 4.340 0.000 0.000 0.195 288 L C 1.584 178.378 176.870 -0.127 0.000 1.190 288 L CA -0.812 53.758 54.840 -0.451 0.000 0.933 288 L CB -0.075 41.700 42.059 -0.473 0.000 1.758 288 L HN 0.444 nan 8.230 nan 0.000 0.515 289 G N -2.145 106.710 108.800 0.092 0.000 2.504 289 G HA2 0.129 4.089 3.960 0.000 0.000 0.288 289 G HA3 0.129 4.089 3.960 0.000 0.000 0.288 289 G C 0.002 175.078 174.900 0.294 0.000 1.182 289 G CA -0.220 45.031 45.100 0.252 0.000 0.894 289 G HN 0.553 nan 8.290 nan 0.000 0.521 290 Y N -0.242 120.214 120.300 0.259 0.000 2.165 290 Y HA -0.142 4.408 4.550 0.000 0.000 0.286 290 Y C 1.868 177.890 175.900 0.203 0.000 1.155 290 Y CA 2.293 60.545 58.100 0.254 0.000 1.164 290 Y CB 0.467 39.132 38.460 0.341 0.000 0.978 290 Y HN 0.400 nan 8.280 nan 0.000 0.513 291 D N -0.835 119.746 120.400 0.301 0.000 2.363 291 D HA 0.096 4.736 4.640 0.000 0.000 0.214 291 D C -0.008 176.385 176.300 0.155 0.000 1.093 291 D CA 0.189 54.304 54.000 0.191 0.000 0.837 291 D CB 0.085 41.020 40.800 0.225 0.000 0.948 291 D HN 0.029 nan 8.370 nan 0.000 0.507 292 S N 0.286 116.084 115.700 0.164 0.000 2.516 292 S HA 0.244 4.714 4.470 0.000 0.000 0.282 292 S C 0.199 174.832 174.600 0.054 0.000 1.286 292 S CA -0.220 58.052 58.200 0.120 0.000 1.066 292 S CB 1.336 64.588 63.200 0.088 0.000 0.884 292 S HN -0.080 nan 8.310 nan 0.000 0.491 293 V N 5.267 125.180 119.914 -0.002 0.000 2.623 293 V HA 0.455 4.575 4.120 0.000 0.000 0.304 293 V C -0.375 175.681 176.094 -0.063 0.000 1.054 293 V CA -0.575 61.753 62.300 0.046 0.000 0.882 293 V CB 1.554 33.424 31.823 0.079 0.000 1.002 293 V HN 0.763 nan 8.190 nan 0.000 0.424 294 I N 2.291 122.859 120.570 -0.003 0.000 2.378 294 I HA 0.448 4.618 4.170 0.000 0.000 0.291 294 I C 0.739 176.904 176.117 0.081 0.000 0.992 294 I CA -0.378 60.900 61.300 -0.037 0.000 1.154 294 I CB 1.649 39.623 38.000 -0.043 0.000 1.315 294 I HN 0.836 nan 8.210 nan 0.000 0.448 295 D N 7.996 128.458 120.400 0.102 0.000 2.417 295 D HA 0.286 4.926 4.640 0.000 0.000 0.250 295 D C -2.469 173.948 176.300 0.195 0.000 1.166 295 D CA -1.124 52.950 54.000 0.123 0.000 0.881 295 D CB -0.044 40.823 40.800 0.112 0.000 1.164 295 D HN 0.242 nan 8.370 nan 0.000 0.467 296 P HA 0.426 nan 4.420 nan 0.000 0.269 296 P C -0.622 176.736 177.300 0.097 0.000 1.209 296 P CA -0.089 62.988 63.100 -0.039 0.000 0.776 296 P CB 0.327 31.856 31.700 -0.284 0.000 0.876 297 F N -0.866 119.027 119.950 -0.095 0.000 2.726 297 F HA 0.772 5.299 4.527 0.000 0.000 0.324 297 F C -1.204 174.519 175.800 -0.127 0.000 1.140 297 F CA -1.199 56.743 58.000 -0.096 0.000 0.964 297 F CB 1.189 40.136 39.000 -0.088 0.000 1.399 297 F HN 0.050 nan 8.300 nan 0.000 0.491 298 D N 0.841 121.211 120.400 -0.050 0.000 2.386 298 D HA 0.379 5.020 4.640 0.000 0.000 0.247 298 D C -2.388 173.830 176.300 -0.137 0.000 1.336 298 D CA -2.121 51.772 54.000 -0.179 0.000 0.976 298 D CB 2.038 42.759 40.800 -0.133 0.000 1.257 298 D HN 0.222 nan 8.370 nan 0.000 0.570 299 P HA 0.083 nan 4.420 nan 0.000 0.242 299 P C 0.805 177.829 177.300 -0.460 0.000 1.197 299 P CA 0.348 63.225 63.100 -0.371 0.000 0.765 299 P CB 0.312 31.662 31.700 -0.583 0.000 0.936 300 R N -0.841 119.442 120.500 -0.361 0.000 2.334 300 R HA 0.149 4.489 4.340 0.000 0.000 0.212 300 R C 0.343 176.570 176.300 -0.122 0.000 0.897 300 R CA 0.077 56.048 56.100 -0.215 0.000 1.056 300 R CB 0.380 30.604 30.300 -0.127 0.000 1.046 300 R HN 0.161 nan 8.270 nan 0.000 0.513 301 E N 0.601 120.734 120.200 -0.112 0.000 2.175 301 E HA 0.154 4.504 4.350 0.000 0.000 0.278 301 E C -1.921 174.641 176.600 -0.063 0.000 0.969 301 E CA -2.254 54.104 56.400 -0.071 0.000 0.796 301 E CB 1.660 31.324 29.700 -0.059 0.000 1.104 301 E HN -0.171 nan 8.360 nan 0.000 0.395 302 P HA -0.194 nan 4.420 nan 0.000 0.216 302 P C 0.720 177.995 177.300 -0.042 0.000 1.157 302 P CA 1.476 64.549 63.100 -0.044 0.000 0.880 302 P CB 0.238 31.917 31.700 -0.034 0.000 0.791 303 N N -1.623 117.056 118.700 -0.035 0.000 2.461 303 N HA 0.075 4.815 4.740 0.000 0.000 0.188 303 N C 1.239 176.733 175.510 -0.027 0.000 1.134 303 N CA 0.877 53.910 53.050 -0.030 0.000 0.878 303 N CB -1.147 37.326 38.487 -0.022 0.000 0.972 303 N HN 0.206 nan 8.380 nan 0.000 0.456 304 G N -1.286 107.496 108.800 -0.030 0.000 2.196 304 G HA2 -0.355 3.605 3.960 0.000 0.000 0.268 304 G HA3 -0.355 3.605 3.960 0.000 0.000 0.268 304 G C -0.005 174.911 174.900 0.027 0.000 0.975 304 G CA 0.744 45.840 45.100 -0.006 0.000 0.648 304 G HN 0.487 nan 8.290 nan 0.000 0.538 305 K N -0.232 120.169 120.400 0.002 0.000 2.154 305 K HA 0.716 5.036 4.320 0.000 0.000 0.264 305 K C 0.479 177.068 176.600 -0.018 0.000 1.008 305 K CA 0.207 56.497 56.287 0.005 0.000 0.937 305 K CB 1.770 34.268 32.500 -0.003 0.000 1.002 305 K HN 0.882 nan 8.250 nan 0.000 0.469 306 S N 0.207 115.893 115.700 -0.024 0.000 2.542 306 S HA 0.319 4.789 4.470 0.000 0.000 0.293 306 S C -0.661 173.909 174.600 -0.051 0.000 1.089 306 S CA -0.762 57.400 58.200 -0.063 0.000 0.961 306 S CB 1.247 64.380 63.200 -0.112 0.000 1.062 306 S HN 0.606 nan 8.310 nan 0.000 0.483 307 D N 2.566 122.935 120.400 -0.052 0.000 2.460 307 D HA 0.198 4.838 4.640 0.000 0.000 0.229 307 D C 0.066 176.346 176.300 -0.032 0.000 1.170 307 D CA 0.119 54.099 54.000 -0.032 0.000 0.827 307 D CB 0.145 40.932 40.800 -0.021 0.000 0.973 307 D HN 0.362 nan 8.370 nan 0.000 0.496 308 R N 0.850 121.309 120.500 -0.068 0.000 2.486 308 R HA 0.265 4.605 4.340 0.000 0.000 0.286 308 R C 0.338 176.633 176.300 -0.008 0.000 0.999 308 R CA -0.637 55.428 56.100 -0.057 0.000 0.993 308 R CB 1.592 31.741 30.300 -0.251 0.000 1.084 308 R HN -0.096 nan 8.270 nan 0.000 0.487 309 E N 2.628 122.877 120.200 0.082 0.000 2.313 309 E HA 0.237 4.587 4.350 0.000 0.000 0.272 309 E C -2.209 174.487 176.600 0.159 0.000 1.038 309 E CA -2.345 54.109 56.400 0.090 0.000 0.863 309 E CB 0.689 30.434 29.700 0.075 0.000 1.060 309 E HN 0.281 nan 8.360 nan 0.000 0.402 310 P HA 0.058 nan 4.420 nan 0.000 0.266 310 P C -0.698 176.680 177.300 0.131 0.000 1.195 310 P CA -0.173 63.008 63.100 0.134 0.000 0.768 310 P CB 0.371 32.124 31.700 0.090 0.000 0.838 311 L N 2.470 123.779 121.223 0.144 0.000 2.439 311 L HA 0.431 4.771 4.340 0.000 0.000 0.270 311 L C -0.214 176.754 176.870 0.164 0.000 0.972 311 L CA -0.476 54.418 54.840 0.090 0.000 0.836 311 L CB 1.522 43.553 42.059 -0.047 0.000 1.255 311 L HN 0.414 nan 8.230 nan 0.000 0.404 312 S N 3.156 118.905 115.700 0.082 0.000 2.576 312 S HA 0.101 4.572 4.470 0.000 0.000 0.276 312 S C 1.004 175.603 174.600 -0.001 0.000 1.339 312 S CA -0.013 58.218 58.200 0.053 0.000 1.039 312 S CB 0.361 63.544 63.200 -0.028 0.000 0.902 312 S HN 0.668 nan 8.310 nan 0.000 0.516 313 Y N 2.982 123.201 120.300 -0.135 0.000 2.224 313 Y HA 0.048 4.598 4.550 0.001 0.000 0.289 313 Y C 2.378 178.166 175.900 -0.187 0.000 1.146 313 Y CA 2.030 59.961 58.100 -0.283 0.000 1.182 313 Y CB -0.910 37.333 38.460 -0.362 0.000 0.983 313 Y HN 0.900 nan 8.280 nan 0.000 0.524 314 G N -0.558 108.096 108.800 -0.243 0.000 2.422 314 G HA2 -0.262 3.699 3.960 0.000 0.000 0.218 314 G HA3 -0.262 3.699 3.960 0.000 0.000 0.218 314 G C 1.319 175.977 174.900 -0.404 0.000 1.146 314 G CA 1.192 45.945 45.100 -0.578 0.000 0.769 314 G HN 0.324 nan 8.290 nan 0.000 0.547 315 D N -0.597 119.618 120.400 -0.309 0.000 2.097 315 D HA -0.123 4.517 4.640 0.000 0.000 0.195 315 D C 1.934 178.153 176.300 -0.134 0.000 0.989 315 D CA 0.827 54.731 54.000 -0.160 0.000 0.827 315 D CB -0.406 40.338 40.800 -0.092 0.000 0.966 315 D HN 0.381 nan 8.370 nan 0.000 0.456 316 Y N 1.140 121.270 120.300 -0.284 0.000 2.128 316 Y HA -0.212 4.338 4.550 0.000 0.000 0.284 316 Y C 2.135 177.844 175.900 -0.317 0.000 1.154 316 Y CA 1.266 59.177 58.100 -0.314 0.000 1.149 316 Y CB -0.528 37.669 38.460 -0.438 0.000 0.976 316 Y HN -0.032 nan 8.280 nan 0.000 0.505 317 L N 0.670 121.605 121.223 -0.479 0.000 2.027 317 L HA -0.169 4.171 4.340 0.000 0.000 0.206 317 L C 2.588 179.287 176.870 -0.286 0.000 1.074 317 L CA 2.159 56.743 54.840 -0.428 0.000 0.745 317 L CB -1.090 40.898 42.059 -0.118 0.000 0.898 317 L HN 0.437 nan 8.230 nan 0.000 0.433 318 Q N -0.509 119.189 119.800 -0.171 0.000 2.084 318 Q HA -0.249 4.091 4.340 0.000 0.000 0.202 318 Q C 2.103 178.019 176.000 -0.139 0.000 0.978 318 Q CA 2.150 57.896 55.803 -0.095 0.000 0.844 318 Q CB -0.258 28.475 28.738 -0.008 0.000 0.898 318 Q HN 0.772 nan 8.270 nan 0.000 0.426 319 N N -0.271 118.322 118.700 -0.179 0.000 2.142 319 N HA -0.098 4.642 4.740 0.000 0.000 0.186 319 N C 1.904 177.282 175.510 -0.220 0.000 1.023 319 N CA 1.361 54.310 53.050 -0.169 0.000 0.852 319 N CB -1.340 37.056 38.487 -0.152 0.000 0.998 319 N HN 0.486 nan 8.380 nan 0.000 0.424 320 G N 0.183 108.766 108.800 -0.362 0.000 2.402 320 G HA2 -0.047 3.913 3.960 0.000 0.000 0.216 320 G HA3 -0.047 3.913 3.960 0.000 0.000 0.216 320 G C 1.622 176.369 174.900 -0.255 0.000 1.162 320 G CA 0.897 45.773 45.100 -0.374 0.000 0.777 320 G HN 0.510 nan 8.290 nan 0.000 0.539 321 L N 0.246 121.330 121.223 -0.232 0.000 2.056 321 L HA -0.067 4.273 4.340 0.000 0.000 0.207 321 L C 2.989 179.789 176.870 -0.117 0.000 1.078 321 L CA 0.376 55.116 54.840 -0.167 0.000 0.749 321 L CB -0.445 41.533 42.059 -0.136 0.000 0.901 321 L HN 0.084 nan 8.230 nan 0.000 0.433 322 V N -0.879 118.971 119.914 -0.108 0.000 2.295 322 V HA -0.277 3.843 4.120 0.000 0.000 0.246 322 V C 2.571 178.613 176.094 -0.086 0.000 1.049 322 V CA 2.083 64.333 62.300 -0.082 0.000 1.024 322 V CB -0.442 31.337 31.823 -0.073 0.000 0.648 322 V HN 0.374 nan 8.190 nan 0.000 0.447 323 S N -0.030 115.608 115.700 -0.104 0.000 2.382 323 S HA -0.163 4.307 4.470 0.000 0.000 0.228 323 S C 1.864 176.399 174.600 -0.108 0.000 1.027 323 S CA 1.559 59.699 58.200 -0.100 0.000 0.991 323 S CB -0.399 62.739 63.200 -0.104 0.000 0.823 323 S HN 0.421 nan 8.310 nan 0.000 0.469 324 L N 1.795 122.951 121.223 -0.111 0.000 2.093 324 L HA 0.066 4.406 4.340 0.000 0.000 0.208 324 L C 1.853 178.671 176.870 -0.086 0.000 1.085 324 L CA 1.452 56.229 54.840 -0.105 0.000 0.755 324 L CB -0.579 41.426 42.059 -0.091 0.000 0.904 324 L HN 0.280 nan 8.230 nan 0.000 0.435 325 I N -0.340 120.193 120.570 -0.062 0.000 2.226 325 I HA -0.300 3.870 4.170 0.000 0.000 0.245 325 I C 2.041 178.118 176.117 -0.066 0.000 1.100 325 I CA 1.093 62.370 61.300 -0.039 0.000 1.374 325 I CB -0.473 37.510 38.000 -0.028 0.000 1.057 325 I HN 0.355 nan 8.210 nan 0.000 0.413 326 N N 0.829 119.482 118.700 -0.078 0.000 2.120 326 N HA -0.204 4.536 4.740 0.000 0.000 0.188 326 N C 1.775 177.219 175.510 -0.110 0.000 1.024 326 N CA 1.179 54.180 53.050 -0.082 0.000 0.852 326 N CB -0.301 38.142 38.487 -0.073 0.000 1.003 326 N HN 0.362 nan 8.380 nan 0.000 0.424 327 K N 0.570 120.881 120.400 -0.147 0.000 2.007 327 K HA 0.006 4.326 4.320 0.000 0.000 0.206 327 K C 0.484 176.922 176.600 -0.271 0.000 1.047 327 K CA 1.144 57.301 56.287 -0.217 0.000 0.937 327 K CB 0.105 32.433 32.500 -0.288 0.000 0.718 327 K HN 0.031 nan 8.250 nan 0.000 0.438 328 N N -0.516 118.007 118.700 -0.295 0.000 2.205 328 N HA 0.154 4.894 4.740 0.000 0.000 0.201 328 N C -0.551 174.832 175.510 -0.211 0.000 1.128 328 N CA 0.736 53.542 53.050 -0.407 0.000 0.867 328 N CB 1.468 39.462 38.487 -0.821 0.000 0.996 328 N HN 0.437 nan 8.380 nan 0.000 0.503 329 G N 0.815 109.557 108.800 -0.095 0.000 2.663 329 G HA2 -0.180 3.781 3.960 0.000 0.000 0.686 329 G HA3 -0.180 3.781 3.960 0.000 0.000 0.686 329 G C -0.787 174.144 174.900 0.051 0.000 1.246 329 G CA -0.905 44.184 45.100 -0.018 0.000 0.795 329 G HN 0.263 nan 8.290 nan 0.000 0.627 330 Q N 0.490 120.314 119.800 0.040 0.000 2.286 330 Q HA 0.539 4.879 4.340 0.000 0.000 0.267 330 Q C 1.302 177.401 176.000 0.164 0.000 1.028 330 Q CA 0.773 56.620 55.803 0.072 0.000 0.901 330 Q CB 0.356 29.082 28.738 -0.020 0.000 1.183 330 Q HN 1.291 nan 8.270 nan 0.000 0.392 331 T N 0.000 114.691 114.554 0.228 0.000 3.816 331 T HA 0.000 4.350 4.350 0.000 0.000 0.228 331 T CA 0.000 62.233 62.100 0.222 0.000 1.349 331 T CB 0.000 68.892 68.868 0.039 0.000 0.612 331 T HN 0.000 nan 8.240 nan 0.000 0.658