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 3ggr_1_C DATA FIRST_RESID 13 DATA SEQUENCE DQYSLVASLD NVRNLSTILK AIHFREHATC FATKNGIKVT VENAKCVQAN DATA SEQUENCE AFIQAGIFQE FKVQEESVTF RINLTVLLDC LSIFGSSPMP GTLTALRMCY DATA SEQUENCE QGYGYPLMLF LEEGGVVTVC KINTQEPEET LDFDFCSTNV INKIILQSEG DATA SEQUENCE LREAFSELDM TSEVLQITMS PDKPYFRLST FGNAGSSHLD YPKDSDLMEA DATA SEQUENCE FHCNQTQVNR YKISLLKPST KALVLSCKVS IRTDNRGFLS LQYMIRNEDG DATA SEQUENCE QICFVEYYCC PDEE 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 13 D HA 0.000 nan 4.640 nan 0.000 0.175 13 D C 0.000 176.323 176.300 0.038 0.000 2.045 13 D CA 0.000 54.060 54.000 0.100 0.000 0.868 13 D CB 0.000 40.852 40.800 0.088 0.000 0.688 14 Q N 0.292 120.031 119.800 -0.101 0.000 2.339 14 Q HA 0.581 4.914 4.340 -0.011 0.000 0.268 14 Q C -1.883 174.025 176.000 -0.155 0.000 1.027 14 Q CA -0.355 55.390 55.803 -0.097 0.000 0.759 14 Q CB 0.978 29.645 28.738 -0.118 0.000 1.244 14 Q HN 0.346 nan 8.270 nan 0.000 0.464 15 Y N 0.435 120.808 120.300 0.122 0.000 2.521 15 Y HA 0.158 4.702 4.550 -0.011 0.000 0.328 15 Y C 0.879 176.833 175.900 0.091 0.000 1.151 15 Y CA -0.806 57.402 58.100 0.180 0.000 1.054 15 Y CB 1.860 40.386 38.460 0.109 0.000 1.338 15 Y HN 0.609 nan 8.280 nan 0.000 0.453 16 S N 1.422 117.311 115.700 0.315 0.000 2.380 16 S HA -0.111 4.353 4.470 -0.011 0.000 0.229 16 S C 0.092 174.735 174.600 0.072 0.000 1.043 16 S CA 1.421 59.711 58.200 0.148 0.000 1.038 16 S CB -0.082 63.191 63.200 0.123 0.000 0.872 16 S HN 0.465 nan 8.310 nan 0.000 0.456 17 L N -0.141 121.101 121.223 0.032 0.000 2.556 17 L HA 0.636 4.969 4.340 -0.011 0.000 0.257 17 L C -1.852 174.902 176.870 -0.194 0.000 0.955 17 L CA -0.517 54.249 54.840 -0.123 0.000 0.850 17 L CB 2.187 44.164 42.059 -0.137 0.000 1.398 17 L HN 0.029 nan 8.230 nan 0.000 0.412 18 V N 2.739 122.480 119.914 -0.288 0.000 2.851 18 V HA 0.957 5.070 4.120 -0.011 0.000 0.307 18 V C -1.499 174.387 176.094 -0.345 0.000 1.129 18 V CA 0.192 62.338 62.300 -0.257 0.000 0.932 18 V CB 1.975 33.715 31.823 -0.138 0.000 1.024 18 V HN 0.978 nan 8.190 nan 0.000 0.426 19 A N 4.134 126.836 122.820 -0.197 0.000 2.466 19 A HA 0.780 5.093 4.320 -0.011 0.000 0.284 19 A C -0.588 177.052 177.584 0.093 0.000 1.049 19 A CA 0.129 52.126 52.037 -0.068 0.000 0.760 19 A CB 1.676 20.645 19.000 -0.052 0.000 1.274 19 A HN 1.606 nan 8.150 nan 0.000 0.412 20 S N 2.245 118.021 115.700 0.127 0.000 2.541 20 S HA 0.809 5.272 4.470 -0.011 0.000 0.283 20 S C -0.607 174.094 174.600 0.169 0.000 1.196 20 S CA -0.280 57.990 58.200 0.118 0.000 1.062 20 S CB 0.408 63.657 63.200 0.082 0.000 1.009 20 S HN 0.635 nan 8.310 nan 0.000 0.502 21 L N 2.980 124.262 121.223 0.099 0.000 2.301 21 L HA 0.584 4.917 4.340 -0.011 0.000 0.264 21 L C 0.780 177.640 176.870 -0.016 0.000 1.016 21 L CA -0.229 54.641 54.840 0.050 0.000 0.821 21 L CB 1.827 43.893 42.059 0.011 0.000 1.346 21 L HN 0.719 nan 8.230 nan 0.000 0.429 22 D N -0.407 119.975 120.400 -0.029 0.000 2.423 22 D HA 0.082 4.715 4.640 -0.011 0.000 0.212 22 D C -0.406 175.842 176.300 -0.087 0.000 1.060 22 D CA 0.508 54.473 54.000 -0.058 0.000 0.872 22 D CB 0.478 41.270 40.800 -0.014 0.000 1.012 22 D HN 0.598 nan 8.370 nan 0.000 0.503 23 N N 0.365 119.020 118.700 -0.075 0.000 2.716 23 N HA 0.042 4.775 4.740 -0.011 0.000 0.253 23 N C 0.597 176.056 175.510 -0.085 0.000 1.170 23 N CA -0.429 52.574 53.050 -0.079 0.000 0.807 23 N CB 1.260 39.709 38.487 -0.063 0.000 1.183 23 N HN -0.274 nan 8.380 nan 0.000 0.524 24 V N 1.456 121.321 119.914 -0.082 0.000 2.511 24 V HA -0.306 3.807 4.120 -0.011 0.000 0.257 24 V C 2.018 178.073 176.094 -0.066 0.000 1.088 24 V CA 1.929 64.189 62.300 -0.067 0.000 1.098 24 V CB -0.295 31.496 31.823 -0.053 0.000 0.674 24 V HN 0.616 nan 8.190 nan 0.000 0.470 25 R N -0.011 120.453 120.500 -0.061 0.000 2.189 25 R HA -0.106 4.227 4.340 -0.011 0.000 0.223 25 R C 1.835 178.093 176.300 -0.070 0.000 1.092 25 R CA 1.647 57.716 56.100 -0.053 0.000 0.989 25 R CB -0.689 29.586 30.300 -0.042 0.000 0.876 25 R HN 0.709 nan 8.270 nan 0.000 0.457 26 N N 0.575 119.215 118.700 -0.099 0.000 2.171 26 N HA -0.130 4.603 4.740 -0.011 0.000 0.184 26 N C 1.759 177.185 175.510 -0.140 0.000 1.021 26 N CA 0.704 53.676 53.050 -0.129 0.000 0.854 26 N CB -0.191 38.192 38.487 -0.173 0.000 0.994 26 N HN 0.110 nan 8.380 nan 0.000 0.426 27 L N -0.056 121.075 121.223 -0.153 0.000 2.044 27 L HA -0.058 4.275 4.340 -0.011 0.000 0.205 27 L C 2.215 179.059 176.870 -0.044 0.000 1.075 27 L CA 0.945 55.726 54.840 -0.097 0.000 0.747 27 L CB -0.431 41.596 42.059 -0.054 0.000 0.903 27 L HN 0.102 nan 8.230 nan 0.000 0.435 28 S N -0.751 114.922 115.700 -0.044 0.000 2.392 28 S HA -0.298 4.166 4.470 -0.011 0.000 0.225 28 S C 1.984 176.566 174.600 -0.029 0.000 1.041 28 S CA 2.598 60.778 58.200 -0.033 0.000 1.100 28 S CB -0.577 62.603 63.200 -0.033 0.000 1.029 28 S HN 0.808 nan 8.310 nan 0.000 0.424 29 T N 0.345 114.881 114.554 -0.031 0.000 2.588 29 T HA -0.040 4.303 4.350 -0.011 0.000 0.261 29 T C 1.781 176.475 174.700 -0.009 0.000 1.069 29 T CA 1.526 63.614 62.100 -0.019 0.000 1.172 29 T CB -1.056 67.797 68.868 -0.025 0.000 0.863 29 T HN 0.315 nan 8.240 nan 0.000 0.408 30 I N 1.054 121.612 120.570 -0.019 0.000 2.229 30 I HA -0.176 3.987 4.170 -0.011 0.000 0.250 30 I C 2.621 178.744 176.117 0.009 0.000 1.096 30 I CA 1.119 62.416 61.300 -0.004 0.000 1.358 30 I CB -0.374 37.618 38.000 -0.014 0.000 1.047 30 I HN 0.294 nan 8.210 nan 0.000 0.422 31 L N 0.727 121.951 121.223 0.000 0.000 2.005 31 L HA -0.254 4.079 4.340 -0.011 0.000 0.207 31 L C 2.512 179.392 176.870 0.016 0.000 1.072 31 L CA 1.974 56.815 54.840 0.002 0.000 0.744 31 L CB -1.048 41.010 42.059 -0.002 0.000 0.895 31 L HN 0.351 nan 8.230 nan 0.000 0.433 32 K N 0.197 120.604 120.400 0.011 0.000 2.218 32 K HA -0.178 4.135 4.320 -0.011 0.000 0.205 32 K C 1.376 178.038 176.600 0.104 0.000 1.046 32 K CA 1.509 57.817 56.287 0.035 0.000 0.933 32 K CB 0.004 32.511 32.500 0.011 0.000 0.728 32 K HN 0.310 nan 8.250 nan 0.000 0.454 33 A N 0.915 123.788 122.820 0.089 0.000 2.327 33 A HA 0.173 4.486 4.320 -0.011 0.000 0.228 33 A C 1.130 178.838 177.584 0.207 0.000 1.275 33 A CA 0.006 52.117 52.037 0.122 0.000 0.875 33 A CB -0.356 18.692 19.000 0.080 0.000 0.925 33 A HN 0.515 nan 8.150 nan 0.000 0.493 34 I N -5.144 115.535 120.570 0.182 0.000 4.050 34 I HA 0.231 4.394 4.170 -0.011 0.000 0.328 34 I C 0.305 176.433 176.117 0.018 0.000 1.439 34 I CA -0.351 61.053 61.300 0.172 0.000 1.099 34 I CB -0.025 37.942 38.000 -0.056 0.000 1.469 34 I HN 0.266 nan 8.210 nan 0.000 0.572 35 H N 2.512 121.601 119.070 0.032 0.000 2.914 35 H HA 0.290 4.839 4.556 -0.011 0.000 0.264 35 H C -0.349 175.014 175.328 0.057 0.000 1.433 35 H CA -0.355 55.657 56.048 -0.059 0.000 1.342 35 H CB 0.386 30.137 29.762 -0.017 0.000 1.582 35 H HN 0.507 nan 8.280 nan 0.000 0.525 36 F N 1.903 121.708 119.950 -0.242 0.000 2.537 36 F HA 0.386 4.906 4.527 -0.010 0.000 0.275 36 F C 0.898 176.563 175.800 -0.225 0.000 0.947 36 F CA -0.826 57.020 58.000 -0.256 0.000 1.238 36 F CB -0.259 38.699 39.000 -0.070 0.000 1.071 36 F HN 0.149 nan 8.300 nan 0.000 0.749 37 R N 1.828 122.169 120.500 -0.265 0.000 2.738 37 R HA 0.069 4.402 4.340 -0.011 0.000 0.268 37 R C 1.530 177.756 176.300 -0.123 0.000 1.062 37 R CA 0.392 56.431 56.100 -0.102 0.000 1.158 37 R CB 0.525 30.764 30.300 -0.102 0.000 1.046 37 R HN 0.373 nan 8.270 nan 0.000 0.493 38 E N 1.461 121.634 120.200 -0.045 0.000 2.058 38 E HA -0.159 4.184 4.350 -0.011 0.000 0.194 38 E C -0.161 176.294 176.600 -0.241 0.000 0.997 38 E CA 1.711 58.025 56.400 -0.143 0.000 0.801 38 E CB 0.052 29.641 29.700 -0.185 0.000 0.746 38 E HN 0.608 nan 8.360 nan 0.000 0.450 39 H N -1.659 117.406 119.070 -0.009 0.000 2.858 39 H HA 0.767 5.316 4.556 -0.011 0.000 0.318 39 H C -0.827 174.472 175.328 -0.048 0.000 1.419 39 H CA -0.861 55.185 56.048 -0.004 0.000 1.373 39 H CB 1.600 31.363 29.762 0.003 0.000 1.915 39 H HN 0.150 nan 8.280 nan 0.000 0.704 40 A N 0.344 123.226 122.820 0.103 0.000 2.604 40 A HA 0.427 4.740 4.320 -0.011 0.000 0.295 40 A C -0.953 176.605 177.584 -0.043 0.000 1.067 40 A CA -0.698 51.329 52.037 -0.017 0.000 0.683 40 A CB 1.458 20.416 19.000 -0.070 0.000 1.281 40 A HN 0.547 nan 8.150 nan 0.000 0.407 41 T N 1.756 116.257 114.554 -0.089 0.000 2.733 41 T HA 0.449 4.792 4.350 -0.011 0.000 0.294 41 T C -0.006 174.575 174.700 -0.200 0.000 0.956 41 T CA -0.083 61.938 62.100 -0.132 0.000 0.987 41 T CB -0.489 68.333 68.868 -0.077 0.000 0.920 41 T HN 1.026 nan 8.240 nan 0.000 0.470 42 C N 4.022 123.099 119.300 -0.372 0.000 2.248 42 C HA 0.554 5.007 4.460 -0.011 0.000 0.320 42 C C 0.259 174.984 174.990 -0.442 0.000 1.065 42 C CA -1.793 56.975 59.018 -0.416 0.000 1.558 42 C CB -2.015 25.431 27.740 -0.489 0.000 1.787 42 C HN 0.911 nan 8.230 nan 0.000 0.426 43 F N 2.881 122.635 119.950 -0.327 0.000 2.506 43 F HA 0.459 4.979 4.527 -0.012 0.000 0.371 43 F C 0.694 176.398 175.800 -0.159 0.000 1.078 43 F CA -0.183 57.687 58.000 -0.217 0.000 1.195 43 F CB 0.563 39.487 39.000 -0.128 0.000 1.099 43 F HN 0.772 nan 8.300 nan 0.000 0.548 44 A N 5.874 128.880 122.820 0.310 0.000 2.256 44 A HA 0.412 4.725 4.320 -0.011 0.000 0.317 44 A C -0.012 177.798 177.584 0.377 0.000 1.318 44 A CA -0.452 51.746 52.037 0.269 0.000 0.894 44 A CB 0.952 20.047 19.000 0.159 0.000 1.165 44 A HN 0.753 nan 8.150 nan 0.000 0.525 45 T N 0.806 115.533 114.554 0.289 0.000 2.810 45 T HA 0.234 4.577 4.350 -0.011 0.000 0.277 45 T C 1.110 175.924 174.700 0.191 0.000 0.973 45 T CA -0.283 61.946 62.100 0.214 0.000 0.949 45 T CB 0.368 69.263 68.868 0.045 0.000 1.075 45 T HN 0.599 nan 8.240 nan 0.000 0.537 46 K N 1.287 121.776 120.400 0.147 0.000 2.555 46 K HA 0.043 4.357 4.320 -0.011 0.000 0.193 46 K C 1.211 177.884 176.600 0.121 0.000 1.032 46 K CA 0.408 56.785 56.287 0.150 0.000 1.004 46 K CB 0.020 32.583 32.500 0.105 0.000 0.804 46 K HN 0.334 nan 8.250 nan 0.000 0.496 47 N N 0.240 118.975 118.700 0.058 0.000 2.415 47 N HA 0.040 4.773 4.740 -0.011 0.000 0.174 47 N C 0.809 176.230 175.510 -0.148 0.000 1.048 47 N CA 0.848 53.885 53.050 -0.021 0.000 0.895 47 N CB 1.062 39.537 38.487 -0.020 0.000 1.036 47 N HN 0.325 nan 8.380 nan 0.000 0.449 48 G N -0.230 108.461 108.800 -0.183 0.000 2.392 48 G HA2 0.375 4.328 3.960 -0.011 0.000 0.260 48 G HA3 0.375 4.328 3.960 -0.011 0.000 0.260 48 G C -1.839 172.969 174.900 -0.152 0.000 1.226 48 G CA -0.749 44.078 45.100 -0.455 0.000 0.913 48 G HN -0.019 nan 8.290 nan 0.000 0.483 49 I N 0.633 121.182 120.570 -0.033 0.000 2.466 49 I HA 0.518 4.681 4.170 -0.011 0.000 0.289 49 I C -0.346 175.811 176.117 0.068 0.000 1.026 49 I CA -0.765 60.587 61.300 0.087 0.000 1.078 49 I CB 2.310 40.404 38.000 0.156 0.000 1.249 49 I HN 0.440 nan 8.210 nan 0.000 0.429 50 K N 6.330 126.722 120.400 -0.013 0.000 2.339 50 K HA 0.599 4.913 4.320 -0.011 0.000 0.264 50 K C -1.762 174.715 176.600 -0.206 0.000 0.986 50 K CA -0.473 55.704 56.287 -0.183 0.000 0.866 50 K CB 2.152 34.482 32.500 -0.283 0.000 1.103 50 K HN 0.525 nan 8.250 nan 0.000 0.441 51 V N 3.906 123.687 119.914 -0.223 0.000 2.483 51 V HA 0.449 4.562 4.120 -0.011 0.000 0.295 51 V C -0.940 175.001 176.094 -0.256 0.000 1.035 51 V CA -0.078 62.102 62.300 -0.201 0.000 0.896 51 V CB 1.961 33.705 31.823 -0.131 0.000 0.986 51 V HN 0.926 nan 8.190 nan 0.000 0.447 52 T N 5.298 119.719 114.554 -0.221 0.000 2.861 52 T HA 0.561 4.904 4.350 -0.011 0.000 0.287 52 T C -0.929 173.651 174.700 -0.200 0.000 1.003 52 T CA -0.299 61.661 62.100 -0.232 0.000 0.977 52 T CB 1.644 70.387 68.868 -0.207 0.000 0.996 52 T HN 0.467 nan 8.240 nan 0.000 0.448 53 V N 3.210 122.969 119.914 -0.257 0.000 2.398 53 V HA 0.551 4.665 4.120 -0.011 0.000 0.286 53 V C -0.158 175.840 176.094 -0.160 0.000 1.026 53 V CA -0.699 61.421 62.300 -0.300 0.000 0.868 53 V CB 1.541 32.975 31.823 -0.647 0.000 0.982 53 V HN 0.800 nan 8.190 nan 0.000 0.443 54 E N 3.535 123.696 120.200 -0.066 0.000 2.186 54 E HA 0.375 4.718 4.350 -0.011 0.000 0.255 54 E C 0.281 176.938 176.600 0.094 0.000 0.881 54 E CA -0.216 56.209 56.400 0.043 0.000 0.752 54 E CB 1.188 30.912 29.700 0.039 0.000 1.176 54 E HN 0.646 nan 8.360 nan 0.000 0.421 55 N N 2.867 121.689 118.700 0.204 0.000 2.187 55 N HA 0.157 4.891 4.740 -0.011 0.000 0.191 55 N C -0.096 175.490 175.510 0.126 0.000 1.057 55 N CA 1.340 54.529 53.050 0.232 0.000 0.913 55 N CB 0.167 38.856 38.487 0.336 0.000 1.089 55 N HN 0.402 nan 8.380 nan 0.000 0.472 56 A N -0.617 122.278 122.820 0.125 0.000 3.214 56 A HA 0.440 4.753 4.320 -0.011 0.000 0.304 56 A C -0.192 177.432 177.584 0.066 0.000 0.969 56 A CA -0.321 51.755 52.037 0.065 0.000 0.986 56 A CB -0.329 18.710 19.000 0.066 0.000 1.073 56 A HN 0.527 nan 8.150 nan 0.000 0.487 57 K N -1.959 118.464 120.400 0.038 0.000 3.547 57 K HA -0.213 4.100 4.320 -0.011 0.000 0.309 57 K C 0.694 177.548 176.600 0.423 0.000 1.324 57 K CA 1.206 57.513 56.287 0.033 0.000 0.988 57 K CB -2.117 30.323 32.500 -0.099 0.000 1.261 57 K HN 0.623 nan 8.250 nan 0.000 0.444 58 C N 0.883 120.418 119.300 0.393 0.000 3.491 58 C HA 0.324 4.778 4.460 -0.011 0.000 0.298 58 C C -0.043 175.290 174.990 0.572 0.000 1.424 58 C CA -0.049 59.233 59.018 0.439 0.000 1.772 58 C CB 0.647 28.546 27.740 0.265 0.000 2.447 58 C HN 0.191 nan 8.230 nan 0.000 0.670 59 V N 2.136 122.357 119.914 0.510 0.000 2.462 59 V HA 0.328 4.442 4.120 -0.011 0.000 0.288 59 V C -0.423 175.772 176.094 0.169 0.000 1.020 59 V CA -0.252 62.250 62.300 0.336 0.000 0.857 59 V CB 1.439 33.421 31.823 0.265 0.000 1.013 59 V HN 0.450 nan 8.190 nan 0.000 0.431 60 Q N 3.074 122.738 119.800 -0.228 0.000 2.260 60 Q HA 0.789 5.123 4.340 -0.011 0.000 0.242 60 Q C -0.343 175.542 176.000 -0.191 0.000 0.932 60 Q CA -0.251 55.373 55.803 -0.298 0.000 0.891 60 Q CB 1.773 30.116 28.738 -0.658 0.000 1.222 60 Q HN 0.921 nan 8.270 nan 0.000 0.453 61 A N 3.529 126.191 122.820 -0.264 0.000 2.375 61 A HA 0.539 4.852 4.320 -0.011 0.000 0.295 61 A C -1.406 175.915 177.584 -0.438 0.000 1.066 61 A CA -0.777 50.919 52.037 -0.568 0.000 0.722 61 A CB 1.012 19.654 19.000 -0.597 0.000 1.206 61 A HN 0.944 nan 8.150 nan 0.000 0.435 62 N N 0.305 118.743 118.700 -0.437 0.000 2.483 62 N HA 0.807 5.540 4.740 -0.011 0.000 0.285 62 N C -0.502 174.765 175.510 -0.405 0.000 1.210 62 N CA -0.168 52.610 53.050 -0.453 0.000 0.931 62 N CB 1.910 40.105 38.487 -0.487 0.000 1.220 62 N HN 0.940 nan 8.380 nan 0.000 0.542 63 A N 1.074 123.571 122.820 -0.538 0.000 2.579 63 A HA 0.419 4.732 4.320 -0.011 0.000 0.288 63 A C -1.816 175.616 177.584 -0.254 0.000 1.079 63 A CA -0.633 51.256 52.037 -0.247 0.000 0.889 63 A CB -0.223 18.694 19.000 -0.138 0.000 1.439 63 A HN 0.516 nan 8.150 nan 0.000 0.399 64 F N 2.771 122.725 119.950 0.007 0.000 2.334 64 F HA 0.558 5.078 4.527 -0.012 0.000 0.367 64 F C 0.187 176.013 175.800 0.043 0.000 1.115 64 F CA -1.235 56.774 58.000 0.015 0.000 1.116 64 F CB 0.740 39.737 39.000 -0.004 0.000 1.230 64 F HN 0.358 nan 8.300 nan 0.000 0.484 65 I N 2.535 123.236 120.570 0.218 0.000 2.312 65 I HA 0.287 4.451 4.170 -0.011 0.000 0.291 65 I C 0.158 176.407 176.117 0.219 0.000 1.031 65 I CA -0.725 60.688 61.300 0.189 0.000 1.293 65 I CB 1.027 39.127 38.000 0.167 0.000 1.403 65 I HN 0.602 nan 8.210 nan 0.000 0.484 66 Q N 4.289 124.166 119.800 0.129 0.000 2.354 66 Q HA 0.332 4.665 4.340 -0.011 0.000 0.244 66 Q C 1.103 177.146 176.000 0.072 0.000 0.969 66 Q CA 0.097 55.925 55.803 0.042 0.000 0.885 66 Q CB 1.656 30.401 28.738 0.012 0.000 1.241 66 Q HN 0.833 nan 8.270 nan 0.000 0.461 67 A N 2.837 125.552 122.820 -0.176 0.000 2.019 67 A HA -0.091 4.222 4.320 -0.011 0.000 0.219 67 A C 1.742 179.388 177.584 0.103 0.000 1.164 67 A CA 1.529 53.395 52.037 -0.286 0.000 0.644 67 A CB -1.040 17.619 19.000 -0.569 0.000 0.805 67 A HN 0.974 nan 8.150 nan 0.000 0.449 68 G N -0.270 108.561 108.800 0.052 0.000 2.527 68 G HA2 -0.088 3.866 3.960 -0.011 0.000 0.219 68 G HA3 -0.088 3.866 3.960 -0.011 0.000 0.219 68 G C 1.274 176.207 174.900 0.055 0.000 1.117 68 G CA 1.117 46.252 45.100 0.058 0.000 0.759 68 G HN 0.554 nan 8.290 nan 0.000 0.556 69 I N -0.900 119.700 120.570 0.050 0.000 2.731 69 I HA 0.209 4.372 4.170 -0.011 0.000 0.260 69 I C 0.282 176.343 176.117 -0.093 0.000 1.138 69 I CA -0.342 60.917 61.300 -0.068 0.000 1.461 69 I CB -0.031 37.858 38.000 -0.184 0.000 1.128 69 I HN -0.074 nan 8.210 nan 0.000 0.438 70 F N 3.416 123.368 119.950 0.003 0.000 2.571 70 F HA -0.006 4.514 4.527 -0.011 0.000 0.384 70 F C 1.670 177.523 175.800 0.089 0.000 1.058 70 F CA -0.273 57.778 58.000 0.085 0.000 1.200 70 F CB 0.318 39.455 39.000 0.228 0.000 1.077 70 F HN 0.107 nan 8.300 nan 0.000 0.558 71 Q N 1.885 121.809 119.800 0.207 0.000 2.364 71 Q HA -0.058 4.275 4.340 -0.011 0.000 0.209 71 Q C -0.185 175.916 176.000 0.168 0.000 0.977 71 Q CA 1.034 56.923 55.803 0.144 0.000 0.885 71 Q CB -0.197 28.593 28.738 0.086 0.000 0.941 71 Q HN 0.727 nan 8.270 nan 0.000 0.464 72 E N -0.713 119.627 120.200 0.233 0.000 2.343 72 E HA 0.444 4.787 4.350 -0.011 0.000 0.288 72 E C -2.040 174.710 176.600 0.250 0.000 0.907 72 E CA -0.233 56.288 56.400 0.201 0.000 0.792 72 E CB 1.494 31.267 29.700 0.122 0.000 1.275 72 E HN -0.006 nan 8.360 nan 0.000 0.402 73 F N 3.239 123.213 119.950 0.039 0.000 2.557 73 F HA 0.536 5.056 4.527 -0.011 0.000 0.316 73 F C -1.181 174.601 175.800 -0.029 0.000 1.141 73 F CA -0.469 57.504 58.000 -0.047 0.000 0.922 73 F CB 1.290 40.218 39.000 -0.121 0.000 1.194 73 F HN 0.165 nan 8.300 nan 0.000 0.443 74 K N 5.061 125.251 120.400 -0.350 0.000 2.525 74 K HA 0.709 5.022 4.320 -0.011 0.000 0.254 74 K C -2.340 174.124 176.600 -0.228 0.000 0.934 74 K CA -0.749 55.446 56.287 -0.154 0.000 0.802 74 K CB 2.447 34.904 32.500 -0.072 0.000 1.295 74 K HN 0.527 nan 8.250 nan 0.000 0.433 75 V N 5.141 125.011 119.914 -0.073 0.000 2.624 75 V HA 0.171 4.285 4.120 -0.011 0.000 0.294 75 V C 0.136 176.243 176.094 0.021 0.000 1.077 75 V CA -0.418 61.859 62.300 -0.039 0.000 0.905 75 V CB 1.821 33.642 31.823 -0.003 0.000 1.025 75 V HN 0.903 nan 8.190 nan 0.000 0.440 76 Q N 2.945 122.762 119.800 0.029 0.000 1.967 76 Q HA 0.071 4.404 4.340 -0.011 0.000 0.202 76 Q C 0.310 176.332 176.000 0.036 0.000 0.985 76 Q CA 1.618 57.442 55.803 0.035 0.000 0.839 76 Q CB 0.169 28.931 28.738 0.040 0.000 0.906 76 Q HN 0.791 nan 8.270 nan 0.000 0.423 77 E N 0.262 120.485 120.200 0.038 0.000 2.199 77 E HA 0.068 4.411 4.350 -0.011 0.000 0.269 77 E C 0.499 177.134 176.600 0.058 0.000 0.899 77 E CA -0.273 56.151 56.400 0.039 0.000 0.772 77 E CB 1.782 31.496 29.700 0.023 0.000 1.155 77 E HN 0.117 nan 8.360 nan 0.000 0.408 78 E N 2.003 122.246 120.200 0.072 0.000 2.301 78 E HA -0.180 4.163 4.350 -0.011 0.000 0.202 78 E C -0.020 176.674 176.600 0.156 0.000 1.017 78 E CA 1.053 57.522 56.400 0.114 0.000 0.831 78 E CB 0.041 29.803 29.700 0.103 0.000 0.742 78 E HN 0.314 nan 8.360 nan 0.000 0.491 79 S N -0.079 115.666 115.700 0.074 0.000 2.411 79 S HA 0.509 4.972 4.470 -0.011 0.000 0.294 79 S C -0.427 174.154 174.600 -0.031 0.000 1.115 79 S CA -0.836 57.349 58.200 -0.024 0.000 1.071 79 S CB 1.528 64.678 63.200 -0.084 0.000 0.967 79 S HN 0.027 nan 8.310 nan 0.000 0.488 80 V N 3.237 123.128 119.914 -0.038 0.000 2.482 80 V HA 0.814 4.927 4.120 -0.011 0.000 0.295 80 V C 0.076 176.085 176.094 -0.141 0.000 1.026 80 V CA -0.390 61.905 62.300 -0.009 0.000 0.856 80 V CB 1.219 33.092 31.823 0.083 0.000 1.001 80 V HN 1.095 nan 8.190 nan 0.000 0.424 81 T N 2.152 116.621 114.554 -0.141 0.000 2.889 81 T HA 0.937 5.281 4.350 -0.011 0.000 0.315 81 T C -1.073 173.616 174.700 -0.018 0.000 1.291 81 T CA -0.631 61.270 62.100 -0.333 0.000 1.028 81 T CB 2.427 70.939 68.868 -0.592 0.000 1.235 81 T HN 1.497 nan 8.240 nan 0.000 0.491 82 F N -2.099 117.747 119.950 -0.173 0.000 2.952 82 F HA 0.637 5.157 4.527 -0.011 0.000 0.329 82 F C -1.401 174.343 175.800 -0.095 0.000 1.137 82 F CA -1.455 56.463 58.000 -0.136 0.000 0.889 82 F CB 0.884 39.792 39.000 -0.153 0.000 1.335 82 F HN 0.796 nan 8.300 nan 0.000 0.449 83 R N 1.717 122.328 120.500 0.186 0.000 2.540 83 R HA 0.894 5.228 4.340 -0.011 0.000 0.287 83 R C -1.159 175.300 176.300 0.265 0.000 0.980 83 R CA -0.906 55.271 56.100 0.127 0.000 0.966 83 R CB 1.758 32.091 30.300 0.054 0.000 1.106 83 R HN 0.814 nan 8.270 nan 0.000 0.480 84 I N -0.352 120.358 120.570 0.234 0.000 2.841 84 I HA 0.266 4.430 4.170 -0.011 0.000 0.298 84 I C -0.753 175.489 176.117 0.209 0.000 1.304 84 I CA -1.341 60.109 61.300 0.251 0.000 1.019 84 I CB 1.815 39.997 38.000 0.302 0.000 1.282 84 I HN 0.309 nan 8.210 nan 0.000 0.432 85 N N 2.681 121.478 118.700 0.161 0.000 2.355 85 N HA -0.037 4.696 4.740 -0.011 0.000 0.282 85 N C 0.609 176.129 175.510 0.017 0.000 1.374 85 N CA 0.145 53.194 53.050 -0.001 0.000 0.929 85 N CB 0.462 38.937 38.487 -0.019 0.000 1.278 85 N HN 0.639 nan 8.380 nan 0.000 0.491 86 L N 3.370 124.599 121.223 0.010 0.000 2.141 86 L HA -0.083 4.250 4.340 -0.011 0.000 0.209 86 L C 1.815 178.662 176.870 -0.038 0.000 1.094 86 L CA 1.741 56.601 54.840 0.033 0.000 0.763 86 L CB -0.673 41.438 42.059 0.088 0.000 0.908 86 L HN 0.507 nan 8.230 nan 0.000 0.437 87 T N -1.671 112.888 114.554 0.008 0.000 2.701 87 T HA -0.136 4.207 4.350 -0.011 0.000 0.263 87 T C 1.900 176.543 174.700 -0.094 0.000 1.040 87 T CA 1.636 63.726 62.100 -0.017 0.000 1.147 87 T CB -0.401 68.547 68.868 0.134 0.000 0.865 87 T HN 0.145 nan 8.240 nan 0.000 0.426 88 V N 1.508 121.391 119.914 -0.052 0.000 2.719 88 V HA -0.012 4.102 4.120 -0.011 0.000 0.252 88 V C 2.207 178.273 176.094 -0.047 0.000 1.065 88 V CA 0.803 63.076 62.300 -0.046 0.000 1.086 88 V CB -0.362 31.444 31.823 -0.029 0.000 0.700 88 V HN 0.308 nan 8.190 nan 0.000 0.467 89 L N -0.006 121.201 121.223 -0.027 0.000 1.948 89 L HA -0.124 4.209 4.340 -0.011 0.000 0.212 89 L C 2.188 179.023 176.870 -0.058 0.000 1.074 89 L CA 2.062 56.896 54.840 -0.010 0.000 0.753 89 L CB -0.840 41.261 42.059 0.069 0.000 0.888 89 L HN 0.187 nan 8.230 nan 0.000 0.432 90 L N -0.020 121.141 121.223 -0.104 0.000 2.137 90 L HA -0.272 4.061 4.340 -0.011 0.000 0.213 90 L C 2.376 179.170 176.870 -0.126 0.000 1.085 90 L CA 1.593 56.349 54.840 -0.141 0.000 0.760 90 L CB -0.859 41.035 42.059 -0.275 0.000 0.893 90 L HN 0.485 nan 8.230 nan 0.000 0.434 91 D N -0.879 119.446 120.400 -0.124 0.000 2.263 91 D HA -0.169 4.465 4.640 -0.011 0.000 0.208 91 D C 2.066 178.306 176.300 -0.099 0.000 0.971 91 D CA 0.974 54.916 54.000 -0.096 0.000 0.867 91 D CB 0.200 40.953 40.800 -0.079 0.000 0.929 91 D HN 0.408 nan 8.370 nan 0.000 0.492 92 C N -0.492 118.745 119.300 -0.104 0.000 2.524 92 C HA 0.080 4.533 4.460 -0.011 0.000 0.284 92 C C 2.385 177.288 174.990 -0.145 0.000 1.346 92 C CA -0.097 58.842 59.018 -0.131 0.000 1.739 92 C CB -0.718 26.949 27.740 -0.123 0.000 2.119 92 C HN 0.341 nan 8.230 nan 0.000 0.501 93 L N 1.397 122.557 121.223 -0.104 0.000 2.610 93 L HA 0.101 4.434 4.340 -0.011 0.000 0.232 93 L C 1.269 178.100 176.870 -0.066 0.000 1.149 93 L CA 0.928 55.718 54.840 -0.084 0.000 0.872 93 L CB -0.738 41.291 42.059 -0.050 0.000 0.992 93 L HN 0.326 nan 8.230 nan 0.000 0.447 94 S N -1.917 113.737 115.700 -0.076 0.000 2.941 94 S HA 0.208 4.672 4.470 -0.011 0.000 0.251 94 S C 1.173 175.736 174.600 -0.062 0.000 1.029 94 S CA -0.478 57.701 58.200 -0.036 0.000 1.062 94 S CB -0.219 62.966 63.200 -0.025 0.000 0.977 94 S HN 0.192 nan 8.310 nan 0.000 0.552 95 I N 1.704 122.163 120.570 -0.184 0.000 2.236 95 I HA -0.079 4.084 4.170 -0.011 0.000 0.249 95 I C -0.026 175.981 176.117 -0.183 0.000 1.102 95 I CA 1.609 62.739 61.300 -0.284 0.000 1.365 95 I CB -0.077 37.628 38.000 -0.491 0.000 1.051 95 I HN 0.571 nan 8.210 nan 0.000 0.420 96 F N -0.063 119.880 119.950 -0.011 0.000 2.872 96 F HA 0.779 5.299 4.527 -0.012 0.000 0.365 96 F C -0.108 175.689 175.800 -0.005 0.000 1.296 96 F CA -1.893 56.104 58.000 -0.004 0.000 1.199 96 F CB 0.044 39.046 39.000 0.004 0.000 1.687 96 F HN -0.058 nan 8.300 nan 0.000 0.604 97 G N -0.003 108.926 108.800 0.214 0.000 2.312 97 G HA2 0.293 4.246 3.960 -0.011 0.000 0.279 97 G HA3 0.293 4.246 3.960 -0.011 0.000 0.279 97 G C -0.407 174.533 174.900 0.066 0.000 2.698 97 G CA -0.299 44.875 45.100 0.123 0.000 0.764 97 G HN 0.402 nan 8.290 nan 0.000 0.465 98 S N 0.264 115.993 115.700 0.048 0.000 2.511 98 S HA 0.348 4.811 4.470 -0.011 0.000 0.214 98 S C 1.061 175.674 174.600 0.022 0.000 0.997 98 S CA 0.466 58.684 58.200 0.031 0.000 0.908 98 S CB 0.152 63.369 63.200 0.028 0.000 0.803 98 S HN 0.568 nan 8.310 nan 0.000 0.504 99 S N 2.893 118.606 115.700 0.021 0.000 2.652 99 S HA 0.508 4.971 4.470 -0.011 0.000 0.252 99 S C -2.422 172.180 174.600 0.003 0.000 1.219 99 S CA -0.997 57.209 58.200 0.010 0.000 1.151 99 S CB 1.678 64.882 63.200 0.008 0.000 1.080 99 S HN 0.314 nan 8.310 nan 0.000 0.481 100 P HA 0.702 nan 4.420 nan 0.000 0.338 100 P C -0.161 177.133 177.300 -0.010 0.000 1.308 100 P CA -0.728 62.368 63.100 -0.007 0.000 0.753 100 P CB 0.433 32.130 31.700 -0.005 0.000 1.579 101 M N -4.157 115.436 119.600 -0.011 0.000 3.690 101 M HA 0.343 4.816 4.480 -0.011 0.000 0.439 101 M C -2.087 174.207 176.300 -0.009 0.000 1.893 101 M CA -0.993 54.301 55.300 -0.010 0.000 0.849 101 M CB -0.146 32.447 32.600 -0.013 0.000 2.989 101 M HN -0.058 nan 8.290 nan 0.000 0.486 102 P HA 0.029 nan 4.420 nan 0.000 0.221 102 P C 0.678 177.978 177.300 -0.000 0.000 1.145 102 P CA 1.392 64.490 63.100 -0.004 0.000 0.795 102 P CB -0.571 31.127 31.700 -0.002 0.000 0.775 103 G N -0.254 108.545 108.800 -0.002 0.000 2.491 103 G HA2 0.298 4.251 3.960 -0.011 0.000 0.242 103 G HA3 0.298 4.251 3.960 -0.011 0.000 0.242 103 G C -0.433 174.467 174.900 -0.000 0.000 1.266 103 G CA 0.114 45.216 45.100 0.004 0.000 0.844 103 G HN 0.181 nan 8.290 nan 0.000 0.571 104 T N 0.392 114.951 114.554 0.009 0.000 2.910 104 T HA 0.638 4.981 4.350 -0.011 0.000 0.287 104 T C -0.596 174.082 174.700 -0.037 0.000 1.050 104 T CA -0.656 61.436 62.100 -0.014 0.000 1.011 104 T CB 0.962 69.819 68.868 -0.019 0.000 1.195 104 T HN 0.278 nan 8.240 nan 0.000 0.540 105 L N 1.933 123.118 121.223 -0.064 0.000 2.356 105 L HA 0.541 4.874 4.340 -0.011 0.000 0.277 105 L C -0.138 176.632 176.870 -0.168 0.000 0.996 105 L CA -0.642 54.148 54.840 -0.083 0.000 0.822 105 L CB 2.153 44.213 42.059 0.003 0.000 1.256 105 L HN 0.614 nan 8.230 nan 0.000 0.413 106 T N 2.589 116.953 114.554 -0.317 0.000 2.855 106 T HA 0.809 5.152 4.350 -0.011 0.000 0.281 106 T C -0.741 173.832 174.700 -0.212 0.000 1.007 106 T CA -0.350 61.548 62.100 -0.337 0.000 1.009 106 T CB 1.441 69.933 68.868 -0.627 0.000 0.983 106 T HN 0.656 nan 8.240 nan 0.000 0.455 107 A N 3.774 126.524 122.820 -0.117 0.000 2.371 107 A HA 0.841 5.154 4.320 -0.011 0.000 0.311 107 A C -1.539 176.039 177.584 -0.010 0.000 1.068 107 A CA -0.676 51.329 52.037 -0.053 0.000 0.744 107 A CB 1.389 20.380 19.000 -0.014 0.000 1.239 107 A HN 0.735 nan 8.150 nan 0.000 0.435 108 L N 1.797 123.012 121.223 -0.013 0.000 2.445 108 L HA 0.830 5.163 4.340 -0.011 0.000 0.262 108 L C -0.814 176.033 176.870 -0.037 0.000 0.974 108 L CA -0.437 54.404 54.840 0.001 0.000 0.822 108 L CB 1.919 43.977 42.059 -0.001 0.000 1.339 108 L HN 0.861 nan 8.230 nan 0.000 0.409 109 R N 5.408 125.886 120.500 -0.036 0.000 2.584 109 R HA 0.776 5.109 4.340 -0.011 0.000 0.276 109 R C -1.501 174.722 176.300 -0.127 0.000 1.046 109 R CA -0.809 55.246 56.100 -0.076 0.000 0.906 109 R CB 2.058 32.405 30.300 0.078 0.000 1.215 109 R HN 0.615 nan 8.270 nan 0.000 0.449 110 M N 2.752 122.205 119.600 -0.244 0.000 2.060 110 M HA 0.338 4.811 4.480 -0.011 0.000 0.275 110 M C -1.065 174.893 176.300 -0.570 0.000 0.919 110 M CA -0.721 54.250 55.300 -0.548 0.000 0.970 110 M CB 1.904 34.029 32.600 -0.790 0.000 1.670 110 M HN 0.719 nan 8.290 nan 0.000 0.440 111 C N 4.709 123.789 119.300 -0.367 0.000 2.435 111 C HA 0.865 5.318 4.460 -0.011 0.000 0.333 111 C C -0.300 174.742 174.990 0.088 0.000 1.202 111 C CA -0.298 58.621 59.018 -0.164 0.000 1.830 111 C CB 0.792 28.408 27.740 -0.206 0.000 2.326 111 C HN 0.992 nan 8.230 nan 0.000 0.507 112 Y N 2.390 122.791 120.300 0.168 0.000 3.286 112 Y HA 0.359 4.903 4.550 -0.011 0.000 0.270 112 Y C 1.471 177.382 175.900 0.018 0.000 2.084 112 Y CA -0.242 57.962 58.100 0.173 0.000 1.003 112 Y CB 0.107 38.742 38.460 0.292 0.000 1.695 112 Y HN 0.655 nan 8.280 nan 0.000 0.495 113 Q N 1.580 121.622 119.800 0.404 0.000 2.366 113 Q HA 0.004 4.337 4.340 -0.011 0.000 0.214 113 Q C 0.741 176.653 176.000 -0.146 0.000 0.994 113 Q CA 1.917 57.726 55.803 0.010 0.000 0.909 113 Q CB -0.496 28.142 28.738 -0.166 0.000 0.918 113 Q HN 1.229 nan 8.270 nan 0.000 0.436 114 G N -1.246 107.439 108.800 -0.192 0.000 2.507 114 G HA2 -0.011 3.942 3.960 -0.011 0.000 0.225 114 G HA3 -0.011 3.942 3.960 -0.011 0.000 0.225 114 G C -0.472 174.006 174.900 -0.704 0.000 1.078 114 G CA -0.028 44.813 45.100 -0.432 0.000 0.939 114 G HN 0.264 nan 8.290 nan 0.000 0.538 115 Y N -0.281 120.070 120.300 0.085 0.000 3.012 115 Y HA 0.539 5.082 4.550 -0.011 0.000 0.236 115 Y C 1.629 177.526 175.900 -0.005 0.000 1.017 115 Y CA 0.283 58.413 58.100 0.050 0.000 1.364 115 Y CB 0.276 38.793 38.460 0.095 0.000 1.491 115 Y HN 0.474 nan 8.280 nan 0.000 0.435 116 G N -0.778 108.088 108.800 0.111 0.000 2.590 116 G HA2 0.430 4.383 3.960 -0.011 0.000 0.310 116 G HA3 0.430 4.383 3.960 -0.011 0.000 0.310 116 G C -2.312 172.566 174.900 -0.037 0.000 1.347 116 G CA -0.405 44.701 45.100 0.010 0.000 0.963 116 G HN 0.035 nan 8.290 nan 0.000 0.494 117 Y N 4.480 124.660 120.300 -0.199 0.000 2.805 117 Y HA 0.524 5.067 4.550 -0.012 0.000 0.339 117 Y C -2.531 173.265 175.900 -0.174 0.000 1.012 117 Y CA -3.261 54.687 58.100 -0.255 0.000 1.262 117 Y CB 1.884 40.130 38.460 -0.357 0.000 1.100 117 Y HN 0.358 nan 8.280 nan 0.000 0.559 118 P HA 0.478 nan 4.420 nan 0.000 0.282 118 P C -1.256 175.709 177.300 -0.558 0.000 1.259 118 P CA -0.345 62.497 63.100 -0.431 0.000 0.826 118 P CB 2.093 33.644 31.700 -0.250 0.000 1.064 119 L N 1.613 122.599 121.223 -0.395 0.000 2.401 119 L HA 0.609 4.943 4.340 -0.011 0.000 0.266 119 L C -0.136 176.630 176.870 -0.174 0.000 0.991 119 L CA -0.739 53.922 54.840 -0.298 0.000 0.818 119 L CB 1.857 43.741 42.059 -0.292 0.000 1.321 119 L HN 0.116 nan 8.230 nan 0.000 0.413 120 M N 4.447 123.977 119.600 -0.117 0.000 2.190 120 M HA 0.584 5.058 4.480 -0.011 0.000 0.312 120 M C -1.276 175.001 176.300 -0.038 0.000 0.990 120 M CA -0.413 54.852 55.300 -0.058 0.000 0.927 120 M CB 1.657 34.242 32.600 -0.026 0.000 1.571 120 M HN 0.366 nan 8.290 nan 0.000 0.427 121 L N 5.010 126.224 121.223 -0.015 0.000 2.438 121 L HA 0.686 5.019 4.340 -0.011 0.000 0.270 121 L C -0.777 176.190 176.870 0.161 0.000 0.972 121 L CA -0.362 54.476 54.840 -0.003 0.000 0.831 121 L CB 2.009 44.035 42.059 -0.054 0.000 1.273 121 L HN 0.634 nan 8.230 nan 0.000 0.405 122 F N 2.800 122.831 119.950 0.136 0.000 2.561 122 F HA 0.919 5.439 4.527 -0.011 0.000 0.321 122 F C -1.437 174.463 175.800 0.167 0.000 1.065 122 F CA -1.659 56.449 58.000 0.181 0.000 0.934 122 F CB 1.490 40.543 39.000 0.090 0.000 1.215 122 F HN 0.314 nan 8.300 nan 0.000 0.471 123 L N 2.372 123.877 121.223 0.470 0.000 2.385 123 L HA 0.572 4.906 4.340 -0.011 0.000 0.273 123 L C -1.237 175.727 176.870 0.156 0.000 0.990 123 L CA -0.265 54.655 54.840 0.133 0.000 0.821 123 L CB 1.895 43.688 42.059 -0.443 0.000 1.279 123 L HN 0.915 nan 8.230 nan 0.000 0.412 124 E N 3.701 124.006 120.200 0.174 0.000 2.176 124 E HA 0.522 4.865 4.350 -0.011 0.000 0.267 124 E C -1.627 174.977 176.600 0.006 0.000 0.893 124 E CA -0.458 55.986 56.400 0.074 0.000 0.761 124 E CB 1.250 31.021 29.700 0.119 0.000 1.133 124 E HN 0.723 nan 8.360 nan 0.000 0.409 125 E N 2.875 123.054 120.200 -0.035 0.000 2.466 125 E HA 0.354 4.697 4.350 -0.011 0.000 0.308 125 E C 0.023 176.598 176.600 -0.040 0.000 0.933 125 E CA -0.684 55.691 56.400 -0.042 0.000 0.800 125 E CB 0.840 30.500 29.700 -0.067 0.000 1.434 125 E HN 0.666 nan 8.360 nan 0.000 0.389 126 G N 1.860 110.643 108.800 -0.028 0.000 2.390 126 G HA2 -0.086 3.867 3.960 -0.011 0.000 0.299 126 G HA3 -0.086 3.867 3.960 -0.011 0.000 0.299 126 G C 0.814 175.697 174.900 -0.028 0.000 1.002 126 G CA 0.721 45.806 45.100 -0.025 0.000 0.979 126 G HN 1.609 nan 8.290 nan 0.000 0.513 127 G N -3.289 105.492 108.800 -0.032 0.000 3.617 127 G HA2 0.324 4.277 3.960 -0.011 0.000 0.217 127 G HA3 0.324 4.277 3.960 -0.011 0.000 0.217 127 G C -0.078 174.799 174.900 -0.038 0.000 0.967 127 G CA 0.493 45.574 45.100 -0.032 0.000 0.878 127 G HN 1.456 nan 8.290 nan 0.000 0.439 128 V N 0.477 120.362 119.914 -0.047 0.000 3.178 128 V HA 0.690 4.803 4.120 -0.011 0.000 0.302 128 V C -0.831 175.222 176.094 -0.069 0.000 1.262 128 V CA -0.670 61.598 62.300 -0.054 0.000 1.030 128 V CB 2.486 34.283 31.823 -0.043 0.000 1.074 128 V HN 0.520 nan 8.190 nan 0.000 0.438 129 V N 1.294 121.156 119.914 -0.086 0.000 2.628 129 V HA 0.770 4.883 4.120 -0.011 0.000 0.306 129 V C -0.128 175.934 176.094 -0.053 0.000 1.045 129 V CA -0.537 61.700 62.300 -0.105 0.000 0.905 129 V CB 1.919 33.585 31.823 -0.262 0.000 0.997 129 V HN 1.019 nan 8.190 nan 0.000 0.436 130 T N 0.319 114.901 114.554 0.047 0.000 2.934 130 T HA 0.606 4.949 4.350 -0.011 0.000 0.328 130 T C -0.634 174.261 174.700 0.325 0.000 1.068 130 T CA -0.545 61.645 62.100 0.150 0.000 1.018 130 T CB 0.859 69.804 68.868 0.129 0.000 1.009 130 T HN 0.352 nan 8.240 nan 0.000 0.471 131 V N 2.862 122.910 119.914 0.224 0.000 2.530 131 V HA 0.420 4.533 4.120 -0.011 0.000 0.282 131 V C 0.598 176.784 176.094 0.153 0.000 1.048 131 V CA -0.708 61.725 62.300 0.223 0.000 0.997 131 V CB 0.899 32.806 31.823 0.140 0.000 0.987 131 V HN 1.122 nan 8.190 nan 0.000 0.477 132 C N 6.550 125.908 119.300 0.096 0.000 2.396 132 C HA 0.518 4.971 4.460 -0.011 0.000 0.321 132 C C -0.220 174.736 174.990 -0.056 0.000 1.233 132 C CA -0.995 58.008 59.018 -0.025 0.000 1.440 132 C CB 0.800 28.427 27.740 -0.189 0.000 2.110 132 C HN 0.979 nan 8.230 nan 0.000 0.473 133 K N 6.799 127.164 120.400 -0.058 0.000 2.389 133 K HA 0.566 4.880 4.320 -0.011 0.000 0.261 133 K C -0.733 175.810 176.600 -0.095 0.000 1.014 133 K CA -0.408 55.838 56.287 -0.068 0.000 0.920 133 K CB 0.477 32.951 32.500 -0.043 0.000 1.149 133 K HN 0.657 nan 8.250 nan 0.000 0.444 134 I N 2.370 122.862 120.570 -0.130 0.000 2.607 134 I HA 0.340 4.504 4.170 -0.011 0.000 0.305 134 I C -0.342 175.671 176.117 -0.173 0.000 0.995 134 I CA -1.054 60.157 61.300 -0.147 0.000 1.148 134 I CB 1.437 39.334 38.000 -0.172 0.000 1.323 134 I HN 0.605 nan 8.210 nan 0.000 0.461 135 N N 1.725 120.338 118.700 -0.146 0.000 2.701 135 N HA 0.265 4.998 4.740 -0.011 0.000 0.258 135 N C -1.442 174.012 175.510 -0.094 0.000 1.262 135 N CA -0.076 52.890 53.050 -0.141 0.000 0.780 135 N CB 1.020 39.449 38.487 -0.097 0.000 1.380 135 N HN 0.537 nan 8.380 nan 0.000 0.548 136 T N 1.795 116.290 114.554 -0.098 0.000 2.795 136 T HA 0.319 4.662 4.350 -0.011 0.000 0.282 136 T C -0.062 174.671 174.700 0.055 0.000 0.980 136 T CA -0.267 61.830 62.100 -0.004 0.000 1.012 136 T CB 1.413 70.305 68.868 0.040 0.000 0.936 136 T HN 0.409 nan 8.240 nan 0.000 0.457 137 Q N 1.343 121.176 119.800 0.054 0.000 2.308 137 Q HA 0.329 4.662 4.340 -0.011 0.000 0.207 137 Q C -0.822 175.211 176.000 0.056 0.000 1.035 137 Q CA -0.581 55.252 55.803 0.051 0.000 1.008 137 Q CB 0.641 29.410 28.738 0.051 0.000 1.168 137 Q HN 0.508 nan 8.270 nan 0.000 0.565 138 E N 1.694 121.909 120.200 0.025 0.000 2.185 138 E HA 0.324 4.667 4.350 -0.011 0.000 0.261 138 E C -2.258 174.362 176.600 0.034 0.000 0.879 138 E CA -1.509 54.905 56.400 0.023 0.000 0.756 138 E CB 1.374 31.033 29.700 -0.068 0.000 1.152 138 E HN 0.370 nan 8.360 nan 0.000 0.416 139 P HA 0.237 nan 4.420 nan 0.000 0.338 139 P C -0.119 177.183 177.300 0.003 0.000 1.308 139 P CA -0.724 62.387 63.100 0.018 0.000 0.753 139 P CB 0.503 32.203 31.700 0.001 0.000 1.579 140 E N -0.462 119.725 120.200 -0.023 0.000 2.504 140 E HA -0.141 4.202 4.350 -0.011 0.000 0.266 140 E C 1.011 177.596 176.600 -0.025 0.000 1.239 140 E CA 0.652 57.035 56.400 -0.029 0.000 1.064 140 E CB 0.040 29.714 29.700 -0.044 0.000 0.996 140 E HN 0.353 nan 8.360 nan 0.000 0.479 141 E N -0.143 120.040 120.200 -0.029 0.000 2.442 141 E HA -0.009 4.335 4.350 -0.011 0.000 0.195 141 E C 0.204 176.787 176.600 -0.028 0.000 1.030 141 E CA 0.625 57.006 56.400 -0.033 0.000 0.869 141 E CB 0.281 29.957 29.700 -0.039 0.000 0.857 141 E HN 0.652 nan 8.360 nan 0.000 0.505 142 T N -0.421 114.114 114.554 -0.032 0.000 0.541 142 T HA -0.281 4.062 4.350 -0.011 0.000 0.774 142 T C -0.228 174.468 174.700 -0.007 0.000 0.992 142 T CA 1.038 63.119 62.100 -0.031 0.000 4.077 142 T CB -0.687 68.150 68.868 -0.052 0.000 2.303 142 T HN 0.306 nan 8.240 nan 0.000 0.398 143 L N 1.402 122.622 121.223 -0.005 0.000 2.302 143 L HA 0.562 4.895 4.340 -0.011 0.000 0.285 143 L C 0.127 177.049 176.870 0.087 0.000 1.090 143 L CA -1.062 53.795 54.840 0.028 0.000 0.866 143 L CB 0.462 42.521 42.059 0.000 0.000 1.244 143 L HN 0.415 nan 8.230 nan 0.000 0.435 144 D N 3.027 123.494 120.400 0.113 0.000 2.629 144 D HA -0.034 4.599 4.640 -0.011 0.000 0.228 144 D C -0.768 175.723 176.300 0.319 0.000 1.127 144 D CA 1.096 55.197 54.000 0.169 0.000 0.855 144 D CB 0.732 41.613 40.800 0.136 0.000 1.180 144 D HN 0.410 nan 8.370 nan 0.000 0.484 145 F N 2.123 122.127 119.950 0.091 0.000 2.579 145 F HA 0.163 4.683 4.527 -0.012 0.000 0.325 145 F C -1.179 174.748 175.800 0.212 0.000 1.162 145 F CA -1.336 56.758 58.000 0.157 0.000 0.946 145 F CB 1.428 40.553 39.000 0.208 0.000 1.211 145 F HN 0.068 nan 8.300 nan 0.000 0.447 146 D N 4.942 125.335 120.400 -0.013 0.000 2.492 146 D HA 0.374 5.008 4.640 -0.011 0.000 0.248 146 D C -0.140 176.156 176.300 -0.008 0.000 1.101 146 D CA -0.317 53.699 54.000 0.026 0.000 0.840 146 D CB 1.089 41.882 40.800 -0.013 0.000 1.209 146 D HN 0.233 nan 8.370 nan 0.000 0.524 147 F N 0.070 119.813 119.950 -0.346 0.000 2.407 147 F HA 0.435 4.955 4.527 -0.012 0.000 0.181 147 F C 0.579 176.139 175.800 -0.399 0.000 0.769 147 F CA -0.752 56.997 58.000 -0.418 0.000 1.031 147 F CB 0.516 39.218 39.000 -0.497 0.000 2.270 147 F HN 0.240 nan 8.300 nan 0.000 0.702 148 C N 0.570 119.710 119.300 -0.267 0.000 2.455 148 C HA 0.513 4.966 4.460 -0.011 0.000 0.320 148 C C -0.235 174.611 174.990 -0.239 0.000 1.226 148 C CA -0.981 57.900 59.018 -0.229 0.000 1.569 148 C CB 0.751 28.392 27.740 -0.165 0.000 2.200 148 C HN 0.561 nan 8.230 nan 0.000 0.491 149 S N 0.008 115.619 115.700 -0.148 0.000 2.407 149 S HA 0.300 4.763 4.470 -0.011 0.000 0.166 149 S C 0.185 174.736 174.600 -0.082 0.000 1.445 149 S CA -0.228 57.911 58.200 -0.101 0.000 1.260 149 S CB 0.075 63.228 63.200 -0.078 0.000 1.401 149 S HN 0.841 nan 8.310 nan 0.000 0.379 150 T N -0.210 114.294 114.554 -0.084 0.000 3.286 150 T HA 0.419 4.762 4.350 -0.011 0.000 0.237 150 T C 0.290 174.947 174.700 -0.071 0.000 0.969 150 T CA 0.181 62.236 62.100 -0.075 0.000 1.298 150 T CB -0.224 68.598 68.868 -0.076 0.000 1.053 150 T HN 0.450 nan 8.240 nan 0.000 0.402 151 N N -0.964 117.687 118.700 -0.081 0.000 2.710 151 N HA 0.519 5.252 4.740 -0.011 0.000 0.257 151 N C 0.128 175.582 175.510 -0.093 0.000 1.327 151 N CA -0.455 52.547 53.050 -0.080 0.000 0.861 151 N CB 2.162 40.605 38.487 -0.072 0.000 1.532 151 N HN -0.015 nan 8.380 nan 0.000 0.499 152 V N 1.398 121.265 119.914 -0.078 0.000 2.685 152 V HA 0.245 4.358 4.120 -0.011 0.000 0.244 152 V C 1.596 177.651 176.094 -0.066 0.000 1.054 152 V CA 0.447 62.706 62.300 -0.068 0.000 1.076 152 V CB -0.797 30.994 31.823 -0.053 0.000 0.725 152 V HN 0.718 nan 8.190 nan 0.000 0.467 153 I N -0.952 119.579 120.570 -0.065 0.000 4.936 153 I HA -0.367 3.796 4.170 -0.011 0.000 0.038 153 I C 0.309 176.430 176.117 0.006 0.000 0.647 153 I CA 0.964 62.242 61.300 -0.037 0.000 0.260 153 I CB -0.659 37.301 38.000 -0.067 0.000 0.416 153 I HN 0.401 nan 8.210 nan 0.000 0.151 154 N N 3.486 122.211 118.700 0.040 0.000 2.483 154 N HA 0.228 4.961 4.740 -0.011 0.000 0.264 154 N C -0.735 174.808 175.510 0.055 0.000 1.197 154 N CA 0.212 53.309 53.050 0.078 0.000 0.927 154 N CB 0.302 38.858 38.487 0.115 0.000 1.065 154 N HN 0.279 nan 8.380 nan 0.000 0.461 155 K N 0.586 121.026 120.400 0.066 0.000 2.259 155 K HA 0.734 5.047 4.320 -0.011 0.000 0.249 155 K C -1.120 175.447 176.600 -0.055 0.000 0.942 155 K CA -0.775 55.524 56.287 0.020 0.000 0.816 155 K CB 1.330 33.851 32.500 0.035 0.000 1.155 155 K HN 0.291 nan 8.250 nan 0.000 0.428 156 I N 2.897 123.349 120.570 -0.197 0.000 2.599 156 I HA 0.264 4.427 4.170 -0.011 0.000 0.285 156 I C -0.831 174.988 176.117 -0.497 0.000 1.168 156 I CA -0.457 60.525 61.300 -0.529 0.000 1.060 156 I CB 1.634 39.124 38.000 -0.850 0.000 1.249 156 I HN 0.622 nan 8.210 nan 0.000 0.442 157 I N 6.048 126.366 120.570 -0.420 0.000 2.428 157 I HA 0.411 4.574 4.170 -0.011 0.000 0.289 157 I C -0.246 175.625 176.117 -0.410 0.000 1.019 157 I CA -0.256 60.861 61.300 -0.305 0.000 1.351 157 I CB 1.041 38.954 38.000 -0.145 0.000 1.412 157 I HN 0.429 nan 8.210 nan 0.000 0.513 158 L N 4.917 125.933 121.223 -0.344 0.000 2.211 158 L HA 0.428 4.761 4.340 -0.011 0.000 0.259 158 L C -0.072 176.700 176.870 -0.164 0.000 1.031 158 L CA -0.477 54.191 54.840 -0.286 0.000 0.877 158 L CB 1.462 43.258 42.059 -0.437 0.000 1.457 158 L HN 0.510 nan 8.230 nan 0.000 0.466 159 Q N -0.743 118.986 119.800 -0.119 0.000 2.260 159 Q HA 0.189 4.522 4.340 -0.011 0.000 0.238 159 Q C 0.795 176.762 176.000 -0.054 0.000 0.948 159 Q CA 0.285 56.054 55.803 -0.058 0.000 0.895 159 Q CB 1.667 30.402 28.738 -0.005 0.000 1.218 159 Q HN 0.817 nan 8.270 nan 0.000 0.470 160 S N 1.750 117.425 115.700 -0.042 0.000 2.343 160 S HA -0.222 4.241 4.470 -0.011 0.000 0.219 160 S C 1.518 176.115 174.600 -0.005 0.000 1.033 160 S CA 1.332 59.510 58.200 -0.036 0.000 1.014 160 S CB -0.293 62.882 63.200 -0.042 0.000 0.915 160 S HN 0.718 nan 8.310 nan 0.000 0.435 161 E N 2.183 122.390 120.200 0.012 0.000 2.005 161 E HA -0.011 4.332 4.350 -0.011 0.000 0.198 161 E C 2.304 178.948 176.600 0.073 0.000 1.010 161 E CA 1.817 58.239 56.400 0.038 0.000 0.825 161 E CB -1.348 28.374 29.700 0.037 0.000 0.769 161 E HN 0.492 nan 8.360 nan 0.000 0.456 162 G N 0.559 109.419 108.800 0.100 0.000 2.440 162 G HA2 -0.271 3.683 3.960 -0.011 0.000 0.218 162 G HA3 -0.271 3.683 3.960 -0.011 0.000 0.218 162 G C 1.710 176.760 174.900 0.250 0.000 1.154 162 G CA 0.966 46.176 45.100 0.185 0.000 0.767 162 G HN 0.329 nan 8.290 nan 0.000 0.552 163 L N -0.194 121.132 121.223 0.172 0.000 2.217 163 L HA 0.155 4.489 4.340 -0.011 0.000 0.211 163 L C 2.874 179.853 176.870 0.180 0.000 1.107 163 L CA 0.761 55.711 54.840 0.182 0.000 0.783 163 L CB -0.142 41.918 42.059 0.001 0.000 0.919 163 L HN 0.165 nan 8.230 nan 0.000 0.442 164 R N 0.041 120.618 120.500 0.129 0.000 2.066 164 R HA -0.182 4.152 4.340 -0.011 0.000 0.232 164 R C 1.949 178.399 176.300 0.250 0.000 1.131 164 R CA 1.677 57.875 56.100 0.165 0.000 0.955 164 R CB -0.188 30.167 30.300 0.092 0.000 0.851 164 R HN 0.447 nan 8.270 nan 0.000 0.432 165 E N 0.090 120.392 120.200 0.171 0.000 2.086 165 E HA -0.250 4.093 4.350 -0.011 0.000 0.200 165 E C 1.915 178.590 176.600 0.125 0.000 1.012 165 E CA 1.727 58.206 56.400 0.131 0.000 0.812 165 E CB -0.200 29.563 29.700 0.104 0.000 0.743 165 E HN 0.467 nan 8.360 nan 0.000 0.453 166 A N 1.085 124.011 122.820 0.176 0.000 1.933 166 A HA -0.188 4.125 4.320 -0.011 0.000 0.218 166 A C 1.929 179.596 177.584 0.140 0.000 1.175 166 A CA 1.220 53.349 52.037 0.154 0.000 0.628 166 A CB -0.843 18.320 19.000 0.271 0.000 0.814 166 A HN 0.454 nan 8.150 nan 0.000 0.444 167 F N 0.711 120.694 119.950 0.056 0.000 2.664 167 F HA -0.011 4.513 4.527 -0.005 0.000 0.297 167 F C 2.024 177.830 175.800 0.010 0.000 1.164 167 F CA 0.918 58.934 58.000 0.027 0.000 1.472 167 F CB -0.440 38.570 39.000 0.017 0.000 1.108 167 F HN 0.169 nan 8.300 nan 0.000 0.596 168 S N 0.280 115.812 115.700 -0.279 0.000 2.387 168 S HA -0.169 4.294 4.470 -0.011 0.000 0.230 168 S C 0.787 175.162 174.600 -0.376 0.000 1.035 168 S CA 0.983 58.976 58.200 -0.345 0.000 1.014 168 S CB -0.491 62.627 63.200 -0.136 0.000 0.836 168 S HN 0.511 nan 8.310 nan 0.000 0.466 169 E N 2.210 122.248 120.200 -0.270 0.000 2.129 169 E HA 0.152 4.495 4.350 -0.011 0.000 0.283 169 E C -0.772 175.690 176.600 -0.231 0.000 1.080 169 E CA -0.065 56.215 56.400 -0.200 0.000 0.867 169 E CB 0.419 30.047 29.700 -0.121 0.000 1.056 169 E HN 0.444 nan 8.360 nan 0.000 0.404 170 L N 2.887 123.979 121.223 -0.218 0.000 2.295 170 L HA 0.192 4.526 4.340 -0.011 0.000 0.288 170 L C 0.745 177.571 176.870 -0.074 0.000 1.079 170 L CA -0.279 54.464 54.840 -0.163 0.000 0.830 170 L CB 0.184 42.158 42.059 -0.141 0.000 1.200 170 L HN 0.280 nan 8.230 nan 0.000 0.438 171 D N 4.224 124.601 120.400 -0.039 0.000 2.394 171 D HA 0.032 4.666 4.640 -0.011 0.000 0.226 171 D C 1.404 177.710 176.300 0.010 0.000 0.990 171 D CA 0.567 54.557 54.000 -0.016 0.000 0.902 171 D CB 0.274 41.068 40.800 -0.010 0.000 1.038 171 D HN 0.651 nan 8.370 nan 0.000 0.499 172 M N 0.135 119.751 119.600 0.025 0.000 2.872 172 M HA -0.213 4.261 4.480 -0.011 0.000 0.183 172 M C 1.065 177.391 176.300 0.042 0.000 0.631 172 M CA 1.355 56.675 55.300 0.033 0.000 0.672 172 M CB -2.930 29.684 32.600 0.023 0.000 2.432 172 M HN 0.238 nan 8.290 nan 0.000 0.376 173 T N -3.439 111.148 114.554 0.054 0.000 3.397 173 T HA 0.417 4.761 4.350 -0.011 0.000 0.233 173 T C 0.670 175.428 174.700 0.096 0.000 0.969 173 T CA 0.746 62.890 62.100 0.072 0.000 1.316 173 T CB 1.270 70.186 68.868 0.080 0.000 1.175 173 T HN 0.440 nan 8.240 nan 0.000 0.381 174 S N -0.083 115.695 115.700 0.129 0.000 2.547 174 S HA 0.609 5.072 4.470 -0.011 0.000 0.270 174 S C -2.368 172.349 174.600 0.195 0.000 1.150 174 S CA -0.572 57.724 58.200 0.161 0.000 0.850 174 S CB 2.114 65.421 63.200 0.177 0.000 1.118 174 S HN 0.552 nan 8.310 nan 0.000 0.461 175 E N 1.163 121.482 120.200 0.199 0.000 2.266 175 E HA 0.743 5.087 4.350 -0.011 0.000 0.268 175 E C -1.845 174.890 176.600 0.224 0.000 0.879 175 E CA -0.625 55.911 56.400 0.227 0.000 0.762 175 E CB 1.944 31.800 29.700 0.260 0.000 1.199 175 E HN 0.444 nan 8.360 nan 0.000 0.422 176 V N 4.557 124.590 119.914 0.198 0.000 2.612 176 V HA 0.400 4.513 4.120 -0.011 0.000 0.301 176 V C -1.022 175.142 176.094 0.117 0.000 1.059 176 V CA -0.745 61.624 62.300 0.115 0.000 0.886 176 V CB 1.476 33.355 31.823 0.092 0.000 1.007 176 V HN 0.605 nan 8.190 nan 0.000 0.426 177 L N 3.793 125.110 121.223 0.158 0.000 2.344 177 L HA 0.737 5.070 4.340 -0.011 0.000 0.272 177 L C -0.150 176.793 176.870 0.122 0.000 1.035 177 L CA 0.181 55.123 54.840 0.169 0.000 0.807 177 L CB 1.634 43.923 42.059 0.383 0.000 1.237 177 L HN 0.755 nan 8.230 nan 0.000 0.442 178 Q N 1.742 121.613 119.800 0.119 0.000 2.340 178 Q HA 0.748 5.081 4.340 -0.011 0.000 0.276 178 Q C -1.894 174.260 176.000 0.257 0.000 1.048 178 Q CA -0.423 55.468 55.803 0.146 0.000 0.832 178 Q CB 2.307 31.098 28.738 0.088 0.000 1.373 178 Q HN 0.552 nan 8.270 nan 0.000 0.409 179 I N 1.992 122.715 120.570 0.254 0.000 2.563 179 I HA 0.261 4.424 4.170 -0.011 0.000 0.285 179 I C -0.379 175.876 176.117 0.230 0.000 1.123 179 I CA -0.646 60.838 61.300 0.307 0.000 1.059 179 I CB 2.080 40.260 38.000 0.300 0.000 1.229 179 I HN 0.482 nan 8.210 nan 0.000 0.442 180 T N 5.885 120.579 114.554 0.234 0.000 2.849 180 T HA 0.438 4.781 4.350 -0.011 0.000 0.284 180 T C -0.061 174.699 174.700 0.100 0.000 1.004 180 T CA -0.262 61.927 62.100 0.149 0.000 1.021 180 T CB 0.911 69.857 68.868 0.130 0.000 1.013 180 T HN 0.343 nan 8.240 nan 0.000 0.527 181 M N 2.802 122.436 119.600 0.056 0.000 2.114 181 M HA 0.490 4.964 4.480 -0.011 0.000 0.332 181 M C -0.538 175.762 176.300 -0.000 0.000 1.014 181 M CA -0.165 55.157 55.300 0.036 0.000 0.956 181 M CB 1.041 33.664 32.600 0.039 0.000 1.551 181 M HN 0.642 nan 8.290 nan 0.000 0.427 182 S N 3.612 119.309 115.700 -0.005 0.000 2.567 182 S HA 0.547 5.010 4.470 -0.011 0.000 0.270 182 S C -2.117 172.475 174.600 -0.014 0.000 1.152 182 S CA -0.723 57.461 58.200 -0.027 0.000 0.835 182 S CB 1.373 64.531 63.200 -0.071 0.000 1.115 182 S HN 0.589 nan 8.310 nan 0.000 0.459 183 P HA 0.062 nan 4.420 nan 0.000 0.216 183 P C -0.018 177.275 177.300 -0.011 0.000 1.150 183 P CA 1.397 64.492 63.100 -0.009 0.000 0.843 183 P CB 0.199 31.893 31.700 -0.011 0.000 0.787 184 D N -2.730 117.655 120.400 -0.025 0.000 2.829 184 D HA 0.040 4.673 4.640 -0.011 0.000 0.250 184 D C -0.069 176.203 176.300 -0.047 0.000 1.304 184 D CA 0.070 54.053 54.000 -0.028 0.000 1.197 184 D CB 0.289 41.074 40.800 -0.026 0.000 1.501 184 D HN 0.095 nan 8.370 nan 0.000 0.424 185 K N 2.237 122.597 120.400 -0.067 0.000 2.292 185 K HA 0.427 4.740 4.320 -0.011 0.000 0.270 185 K C -2.553 173.967 176.600 -0.133 0.000 1.062 185 K CA -1.453 54.780 56.287 -0.091 0.000 0.916 185 K CB 1.957 34.407 32.500 -0.082 0.000 1.166 185 K HN 0.030 nan 8.250 nan 0.000 0.458 186 P HA 0.230 nan 4.420 nan 0.000 0.333 186 P C -0.873 176.504 177.300 0.129 0.000 1.315 186 P CA -0.485 62.612 63.100 -0.006 0.000 0.746 186 P CB 0.694 32.442 31.700 0.079 0.000 1.575 187 Y N -2.854 117.506 120.300 0.100 0.000 2.565 187 Y HA 0.398 4.942 4.550 -0.010 0.000 0.330 187 Y C -1.154 174.948 175.900 0.337 0.000 1.150 187 Y CA -1.089 57.108 58.100 0.162 0.000 1.055 187 Y CB 2.128 40.654 38.460 0.110 0.000 1.337 187 Y HN 0.177 nan 8.280 nan 0.000 0.457 188 F N 4.190 124.364 119.950 0.373 0.000 2.496 188 F HA 0.662 5.182 4.527 -0.010 0.000 0.341 188 F C -1.202 174.764 175.800 0.276 0.000 1.134 188 F CA -0.784 57.432 58.000 0.360 0.000 0.968 188 F CB 1.037 40.340 39.000 0.505 0.000 1.205 188 F HN 0.438 nan 8.300 nan 0.000 0.436 189 R N 6.394 126.726 120.500 -0.279 0.000 2.387 189 R HA 0.690 5.023 4.340 -0.011 0.000 0.314 189 R C -1.809 174.275 176.300 -0.360 0.000 0.958 189 R CA -0.404 55.528 56.100 -0.280 0.000 0.846 189 R CB 1.123 31.383 30.300 -0.068 0.000 1.147 189 R HN 0.875 nan 8.270 nan 0.000 0.447 190 L N 2.277 123.309 121.223 -0.319 0.000 2.375 190 L HA 0.621 4.954 4.340 -0.011 0.000 0.268 190 L C -0.386 176.355 176.870 -0.216 0.000 1.058 190 L CA -0.569 54.157 54.840 -0.190 0.000 0.803 190 L CB 2.046 44.045 42.059 -0.100 0.000 1.212 190 L HN 0.705 nan 8.230 nan 0.000 0.451 191 S N -0.287 115.307 115.700 -0.177 0.000 2.582 191 S HA 0.290 4.753 4.470 -0.011 0.000 0.287 191 S C -0.839 173.653 174.600 -0.180 0.000 1.146 191 S CA -0.614 57.382 58.200 -0.341 0.000 0.941 191 S CB 1.896 64.743 63.200 -0.588 0.000 1.115 191 S HN 0.657 nan 8.310 nan 0.000 0.458 192 T N 1.687 116.056 114.554 -0.308 0.000 2.945 192 T HA 0.826 5.169 4.350 -0.011 0.000 0.286 192 T C -1.585 172.810 174.700 -0.509 0.000 1.025 192 T CA -0.464 61.525 62.100 -0.183 0.000 1.039 192 T CB 0.389 69.208 68.868 -0.081 0.000 1.068 192 T HN 0.357 nan 8.240 nan 0.000 0.497 193 F N 2.251 122.216 119.950 0.025 0.000 2.810 193 F HA 0.566 5.088 4.527 -0.008 0.000 0.373 193 F C 0.655 176.469 175.800 0.022 0.000 1.174 193 F CA -0.702 57.315 58.000 0.028 0.000 1.141 193 F CB 1.557 40.571 39.000 0.023 0.000 1.420 193 F HN 0.802 nan 8.300 nan 0.000 0.518 194 G N 0.610 109.472 108.800 0.102 0.000 3.175 194 G HA2 0.219 4.173 3.960 -0.011 0.000 0.255 194 G HA3 0.219 4.173 3.960 -0.011 0.000 0.255 194 G C -0.996 173.938 174.900 0.057 0.000 1.352 194 G CA -1.082 44.061 45.100 0.071 0.000 1.037 194 G HN 0.335 nan 8.290 nan 0.000 0.556 195 N N 0.623 119.345 118.700 0.037 0.000 2.396 195 N HA 0.345 5.078 4.740 -0.011 0.000 0.287 195 N C 0.565 176.086 175.510 0.019 0.000 1.316 195 N CA 1.199 54.267 53.050 0.029 0.000 0.972 195 N CB -0.248 38.251 38.487 0.020 0.000 1.341 195 N HN 1.254 nan 8.380 nan 0.000 0.487 196 A N 3.008 125.843 122.820 0.025 0.000 2.237 196 A HA 0.142 4.455 4.320 -0.011 0.000 0.281 196 A C 0.590 178.171 177.584 -0.004 0.000 1.414 196 A CA 0.750 52.795 52.037 0.013 0.000 0.733 196 A CB -1.691 17.313 19.000 0.006 0.000 1.168 196 A HN 1.200 nan 8.150 nan 0.000 0.347 197 G N -0.464 108.329 108.800 -0.011 0.000 2.667 197 G HA2 0.567 4.520 3.960 -0.011 0.000 0.244 197 G HA3 0.567 4.520 3.960 -0.011 0.000 0.244 197 G C -0.606 174.232 174.900 -0.102 0.000 3.242 197 G CA 0.657 45.728 45.100 -0.048 0.000 0.634 197 G HN 1.882 nan 8.290 nan 0.000 0.410 198 S N 0.984 116.600 115.700 -0.139 0.000 2.457 198 S HA 0.810 5.273 4.470 -0.011 0.000 0.289 198 S C 0.367 174.876 174.600 -0.152 0.000 1.163 198 S CA 0.308 58.336 58.200 -0.287 0.000 1.078 198 S CB 1.216 64.269 63.200 -0.245 0.000 0.987 198 S HN 1.903 nan 8.310 nan 0.000 0.482 199 S N 4.361 120.020 115.700 -0.067 0.000 2.619 199 S HA 0.482 4.946 4.470 -0.011 0.000 0.280 199 S C -1.420 173.283 174.600 0.172 0.000 1.150 199 S CA -0.788 57.428 58.200 0.027 0.000 0.978 199 S CB 0.809 63.973 63.200 -0.060 0.000 1.041 199 S HN 0.862 nan 8.310 nan 0.000 0.485 200 H N 3.418 122.397 119.070 -0.151 0.000 2.646 200 H HA 0.420 4.969 4.556 -0.012 0.000 0.328 200 H C -1.080 174.164 175.328 -0.139 0.000 0.998 200 H CA -1.064 54.904 56.048 -0.133 0.000 1.225 200 H CB 1.372 31.068 29.762 -0.110 0.000 1.457 200 H HN 0.339 nan 8.280 nan 0.000 0.505 201 L N 3.658 124.848 121.223 -0.056 0.000 2.287 201 L HA 0.287 4.620 4.340 -0.011 0.000 0.287 201 L C -0.043 176.711 176.870 -0.193 0.000 1.022 201 L CA 0.015 54.766 54.840 -0.147 0.000 0.814 201 L CB 1.364 43.371 42.059 -0.087 0.000 1.217 201 L HN 0.746 nan 8.230 nan 0.000 0.420 202 D N 3.662 123.885 120.400 -0.296 0.000 2.936 202 D HA 0.259 4.892 4.640 -0.011 0.000 0.238 202 D C -1.510 174.651 176.300 -0.233 0.000 1.248 202 D CA -0.256 53.633 54.000 -0.186 0.000 0.903 202 D CB 1.351 42.034 40.800 -0.194 0.000 1.544 202 D HN 0.279 nan 8.370 nan 0.000 0.543 203 Y N 3.381 123.739 120.300 0.097 0.000 2.342 203 Y HA 0.394 4.938 4.550 -0.010 0.000 0.338 203 Y C -1.675 174.236 175.900 0.018 0.000 0.965 203 Y CA -1.968 56.199 58.100 0.112 0.000 1.159 203 Y CB 1.533 40.170 38.460 0.294 0.000 1.157 203 Y HN 0.109 nan 8.280 nan 0.000 0.486 204 P HA 0.132 nan 4.420 nan 0.000 0.281 204 P C -0.149 177.117 177.300 -0.056 0.000 1.249 204 P CA -0.787 62.313 63.100 0.002 0.000 0.810 204 P CB 1.673 33.410 31.700 0.062 0.000 1.008 205 K N 0.390 120.685 120.400 -0.176 0.000 2.286 205 K HA -0.124 4.189 4.320 -0.011 0.000 0.203 205 K C 0.707 177.277 176.600 -0.050 0.000 1.045 205 K CA 0.729 56.887 56.287 -0.214 0.000 0.935 205 K CB -0.434 31.924 32.500 -0.237 0.000 0.737 205 K HN 0.345 nan 8.250 nan 0.000 0.460 206 D N 2.607 123.000 120.400 -0.011 0.000 2.525 206 D HA -0.114 4.519 4.640 -0.011 0.000 0.235 206 D C -0.299 176.020 176.300 0.032 0.000 1.137 206 D CA 1.562 55.569 54.000 0.013 0.000 0.868 206 D CB 0.457 41.268 40.800 0.019 0.000 1.180 206 D HN 0.459 nan 8.370 nan 0.000 0.465 207 S N 2.302 118.020 115.700 0.030 0.000 3.527 207 S HA -0.276 4.187 4.470 -0.011 0.000 0.409 207 S C -0.613 174.019 174.600 0.054 0.000 0.900 207 S CA 0.889 59.111 58.200 0.038 0.000 1.320 207 S CB -1.476 61.748 63.200 0.039 0.000 0.915 207 S HN 0.599 nan 8.310 nan 0.000 0.575 208 D N 2.102 122.533 120.400 0.052 0.000 2.427 208 D HA 0.572 5.205 4.640 -0.011 0.000 0.226 208 D C 1.274 177.603 176.300 0.048 0.000 1.076 208 D CA -0.544 53.499 54.000 0.072 0.000 0.849 208 D CB 0.651 41.518 40.800 0.111 0.000 1.052 208 D HN 0.583 nan 8.370 nan 0.000 0.515 209 L N 1.234 122.479 121.223 0.036 0.000 2.130 209 L HA 0.352 4.686 4.340 -0.011 0.000 0.200 209 L C 1.489 178.369 176.870 0.017 0.000 1.075 209 L CA 0.102 54.955 54.840 0.022 0.000 0.768 209 L CB -0.433 41.634 42.059 0.014 0.000 0.933 209 L HN 0.423 nan 8.230 nan 0.000 0.451 210 M N 0.179 119.785 119.600 0.010 0.000 2.603 210 M HA 0.286 4.759 4.480 -0.011 0.000 0.380 210 M C 0.040 176.338 176.300 -0.003 0.000 1.158 210 M CA 0.119 55.420 55.300 0.001 0.000 0.921 210 M CB 0.200 32.789 32.600 -0.017 0.000 1.417 210 M HN 0.228 nan 8.290 nan 0.000 0.523 211 E N 1.089 121.304 120.200 0.024 0.000 2.597 211 E HA 0.554 4.897 4.350 -0.011 0.000 0.235 211 E C -0.912 175.759 176.600 0.118 0.000 1.155 211 E CA -0.341 56.078 56.400 0.033 0.000 1.199 211 E CB 0.281 30.028 29.700 0.079 0.000 1.409 211 E HN 0.510 nan 8.360 nan 0.000 0.453 212 A N 2.467 125.310 122.820 0.039 0.000 2.310 212 A HA 0.544 4.857 4.320 -0.011 0.000 0.299 212 A C -0.888 176.690 177.584 -0.011 0.000 1.147 212 A CA -0.314 51.769 52.037 0.078 0.000 0.818 212 A CB 0.319 19.350 19.000 0.052 0.000 1.096 212 A HN 0.475 nan 8.150 nan 0.000 0.495 213 F N 1.361 121.196 119.950 -0.193 0.000 2.458 213 F HA 0.407 4.927 4.527 -0.012 0.000 0.336 213 F C 0.354 175.925 175.800 -0.382 0.000 1.114 213 F CA -0.157 57.733 58.000 -0.183 0.000 0.987 213 F CB 1.879 40.817 39.000 -0.104 0.000 1.130 213 F HN 0.539 nan 8.300 nan 0.000 0.458 214 H N 3.061 122.199 119.070 0.114 0.000 2.716 214 H HA 0.279 4.828 4.556 -0.011 0.000 0.260 214 H C -1.222 174.167 175.328 0.102 0.000 1.280 214 H CA -0.572 55.532 56.048 0.094 0.000 1.506 214 H CB 0.907 30.695 29.762 0.044 0.000 1.514 214 H HN 0.541 nan 8.280 nan 0.000 0.502 215 C N 2.551 121.972 119.300 0.202 0.000 2.273 215 C HA 0.343 4.796 4.460 -0.011 0.000 0.328 215 C C 1.300 176.376 174.990 0.144 0.000 1.275 215 C CA -0.761 58.367 59.018 0.182 0.000 1.704 215 C CB 0.166 28.031 27.740 0.209 0.000 2.326 215 C HN 0.751 nan 8.230 nan 0.000 0.517 216 N N 0.800 119.573 118.700 0.122 0.000 2.325 216 N HA 0.087 4.821 4.740 -0.011 0.000 0.220 216 N C -0.317 175.237 175.510 0.074 0.000 1.176 216 N CA 0.233 53.341 53.050 0.097 0.000 0.861 216 N CB 0.394 38.936 38.487 0.092 0.000 1.230 216 N HN 0.726 nan 8.380 nan 0.000 0.479 217 Q N -0.577 119.269 119.800 0.077 0.000 2.379 217 Q HA 0.387 4.721 4.340 -0.011 0.000 0.278 217 Q C -0.662 175.389 176.000 0.085 0.000 1.068 217 Q CA -0.539 55.306 55.803 0.069 0.000 0.816 217 Q CB 1.823 30.596 28.738 0.058 0.000 1.387 217 Q HN -0.093 nan 8.270 nan 0.000 0.413 218 T N 1.665 116.267 114.554 0.081 0.000 2.884 218 T HA 0.366 4.709 4.350 -0.011 0.000 0.298 218 T C -0.813 173.951 174.700 0.107 0.000 0.998 218 T CA 0.048 62.203 62.100 0.093 0.000 1.124 218 T CB 0.235 69.148 68.868 0.075 0.000 0.931 218 T HN 0.379 nan 8.240 nan 0.000 0.531 219 Q N 2.855 122.730 119.800 0.124 0.000 2.378 219 Q HA 0.424 4.757 4.340 -0.011 0.000 0.262 219 Q C -1.840 174.245 176.000 0.141 0.000 0.978 219 Q CA -0.600 55.290 55.803 0.146 0.000 0.918 219 Q CB 2.376 31.210 28.738 0.160 0.000 1.415 219 Q HN 0.627 nan 8.270 nan 0.000 0.409 220 V N 2.817 122.802 119.914 0.119 0.000 2.569 220 V HA 0.590 4.703 4.120 -0.011 0.000 0.301 220 V C -0.338 175.776 176.094 0.033 0.000 1.044 220 V CA -0.838 61.510 62.300 0.080 0.000 0.874 220 V CB 1.947 33.801 31.823 0.051 0.000 1.002 220 V HN 0.669 nan 8.190 nan 0.000 0.424 221 N N 3.294 121.993 118.700 -0.002 0.000 2.453 221 N HA 0.704 5.437 4.740 -0.011 0.000 0.290 221 N C -1.029 174.299 175.510 -0.303 0.000 1.250 221 N CA -1.033 51.938 53.050 -0.132 0.000 0.815 221 N CB 2.994 41.413 38.487 -0.113 0.000 1.381 221 N HN 0.501 nan 8.380 nan 0.000 0.510 222 R N 0.523 120.763 120.500 -0.432 0.000 2.599 222 R HA 0.431 4.764 4.340 -0.011 0.000 0.295 222 R C -1.673 174.330 176.300 -0.496 0.000 0.963 222 R CA -0.469 55.413 56.100 -0.364 0.000 0.883 222 R CB 1.054 31.239 30.300 -0.191 0.000 1.171 222 R HN 0.540 nan 8.270 nan 0.000 0.450 223 Y N 1.542 121.878 120.300 0.060 0.000 2.425 223 Y HA 0.320 4.863 4.550 -0.012 0.000 0.344 223 Y C 0.008 175.943 175.900 0.059 0.000 0.969 223 Y CA -0.975 57.166 58.100 0.069 0.000 1.052 223 Y CB 1.524 40.031 38.460 0.078 0.000 1.215 223 Y HN 0.250 nan 8.280 nan 0.000 0.451 224 K N 3.126 123.654 120.400 0.214 0.000 2.412 224 K HA 0.140 4.453 4.320 -0.011 0.000 0.281 224 K C 0.615 177.301 176.600 0.144 0.000 1.027 224 K CA 0.250 56.623 56.287 0.144 0.000 0.989 224 K CB 0.476 33.045 32.500 0.115 0.000 0.935 224 K HN 0.913 nan 8.250 nan 0.000 0.475 225 I N 2.961 123.596 120.570 0.109 0.000 3.728 225 I HA -0.116 4.047 4.170 -0.011 0.000 0.307 225 I C 0.907 177.043 176.117 0.033 0.000 1.276 225 I CA 0.409 61.754 61.300 0.077 0.000 1.285 225 I CB 0.315 38.367 38.000 0.086 0.000 1.038 225 I HN 0.605 nan 8.210 nan 0.000 0.445 226 S N 0.903 116.626 115.700 0.038 0.000 2.507 226 S HA -0.033 4.430 4.470 -0.011 0.000 0.235 226 S C 1.537 176.126 174.600 -0.017 0.000 0.988 226 S CA 0.931 59.141 58.200 0.016 0.000 0.944 226 S CB -0.026 63.194 63.200 0.033 0.000 0.762 226 S HN 0.412 nan 8.310 nan 0.000 0.526 227 L N -0.566 120.646 121.223 -0.018 0.000 2.586 227 L HA 0.381 4.714 4.340 -0.011 0.000 0.204 227 L C 1.852 178.644 176.870 -0.129 0.000 1.053 227 L CA 0.067 54.883 54.840 -0.041 0.000 0.856 227 L CB -0.677 41.416 42.059 0.056 0.000 1.192 227 L HN 0.159 nan 8.230 nan 0.000 0.484 228 L N 0.556 121.718 121.223 -0.101 0.000 2.362 228 L HA -0.057 4.276 4.340 -0.011 0.000 0.219 228 L C 2.379 179.085 176.870 -0.273 0.000 1.134 228 L CA 1.457 56.183 54.840 -0.191 0.000 0.807 228 L CB -0.486 41.477 42.059 -0.161 0.000 0.927 228 L HN 0.182 nan 8.230 nan 0.000 0.447 229 K N 0.479 120.757 120.400 -0.203 0.000 1.987 229 K HA -0.159 4.154 4.320 -0.011 0.000 0.216 229 K C -0.410 176.028 176.600 -0.270 0.000 1.051 229 K CA 2.168 58.352 56.287 -0.172 0.000 0.942 229 K CB -1.281 31.163 32.500 -0.094 0.000 0.722 229 K HN 0.336 nan 8.250 nan 0.000 0.444 230 P HA -0.206 nan 4.420 nan 0.000 0.217 230 P C 1.469 178.541 177.300 -0.381 0.000 1.151 230 P CA 1.498 64.390 63.100 -0.348 0.000 0.849 230 P CB -0.167 31.144 31.700 -0.649 0.000 0.787 231 S N -0.626 114.662 115.700 -0.687 0.000 2.456 231 S HA -0.230 4.233 4.470 -0.011 0.000 0.232 231 S C 2.054 176.284 174.600 -0.618 0.000 1.046 231 S CA 2.890 60.391 58.200 -1.165 0.000 1.175 231 S CB -1.529 60.814 63.200 -1.428 0.000 1.129 231 S HN 0.163 nan 8.310 nan 0.000 0.420 232 T N 2.729 116.977 114.554 -0.509 0.000 2.544 232 T HA -0.170 4.173 4.350 -0.011 0.000 0.264 232 T C 1.774 176.150 174.700 -0.540 0.000 1.096 232 T CA 2.011 63.839 62.100 -0.453 0.000 1.181 232 T CB -0.677 67.945 68.868 -0.408 0.000 0.864 232 T HN 0.539 nan 8.240 nan 0.000 0.415 233 K N 1.295 121.300 120.400 -0.658 0.000 1.986 233 K HA -0.192 4.121 4.320 -0.011 0.000 0.230 233 K C 2.539 178.965 176.600 -0.289 0.000 1.048 233 K CA 1.746 57.687 56.287 -0.578 0.000 1.008 233 K CB -0.630 31.701 32.500 -0.282 0.000 0.737 233 K HN 0.337 nan 8.250 nan 0.000 0.447 234 A N 0.216 122.941 122.820 -0.158 0.000 2.067 234 A HA -0.066 4.247 4.320 -0.011 0.000 0.219 234 A C 2.003 179.583 177.584 -0.006 0.000 1.158 234 A CA 1.154 53.176 52.037 -0.025 0.000 0.661 234 A CB -0.204 18.848 19.000 0.086 0.000 0.801 234 A HN 0.314 nan 8.150 nan 0.000 0.452 235 L N -1.895 119.296 121.223 -0.053 0.000 2.467 235 L HA 0.325 4.658 4.340 -0.011 0.000 0.213 235 L C 1.170 178.006 176.870 -0.057 0.000 1.053 235 L CA 0.824 55.663 54.840 -0.002 0.000 0.847 235 L CB 0.352 42.471 42.059 0.101 0.000 1.075 235 L HN 0.006 nan 8.230 nan 0.000 0.479 236 V N 2.533 122.370 119.914 -0.130 0.000 2.248 236 V HA 0.055 4.169 4.120 -0.011 0.000 0.309 236 V C 1.080 177.115 176.094 -0.099 0.000 1.722 236 V CA 0.191 62.419 62.300 -0.120 0.000 1.693 236 V CB -0.382 31.350 31.823 -0.151 0.000 1.470 236 V HN 0.300 nan 8.190 nan 0.000 0.518 237 L N 1.720 122.901 121.223 -0.070 0.000 2.591 237 L HA 0.230 4.564 4.340 -0.011 0.000 0.228 237 L C 1.075 177.916 176.870 -0.048 0.000 1.133 237 L CA 0.589 55.401 54.840 -0.047 0.000 0.880 237 L CB -0.628 41.411 42.059 -0.033 0.000 1.033 237 L HN 0.743 nan 8.230 nan 0.000 0.450 238 S N -1.088 114.573 115.700 -0.064 0.000 2.745 238 S HA 0.472 4.936 4.470 -0.011 0.000 0.306 238 S C -0.114 174.435 174.600 -0.086 0.000 1.137 238 S CA -0.971 57.182 58.200 -0.079 0.000 0.900 238 S CB 2.053 65.192 63.200 -0.101 0.000 1.176 238 S HN 0.235 nan 8.310 nan 0.000 0.520 239 C N 0.675 119.914 119.300 -0.102 0.000 2.398 239 C HA 0.949 5.402 4.460 -0.011 0.000 0.364 239 C C -0.184 174.738 174.990 -0.113 0.000 1.219 239 C CA -0.766 58.189 59.018 -0.104 0.000 2.312 239 C CB -0.064 27.616 27.740 -0.100 0.000 2.428 239 C HN 1.136 nan 8.230 nan 0.000 0.564 240 K N 1.331 121.669 120.400 -0.104 0.000 2.331 240 K HA 0.859 5.173 4.320 -0.011 0.000 0.238 240 K C -1.556 175.011 176.600 -0.055 0.000 1.058 240 K CA -0.828 55.421 56.287 -0.064 0.000 0.871 240 K CB 0.753 33.230 32.500 -0.039 0.000 1.292 240 K HN 0.496 nan 8.250 nan 0.000 0.470 241 V N 0.785 120.738 119.914 0.065 0.000 2.448 241 V HA 0.447 4.560 4.120 -0.011 0.000 0.295 241 V C -0.913 175.213 176.094 0.054 0.000 1.025 241 V CA -0.668 61.683 62.300 0.084 0.000 0.859 241 V CB 1.711 33.732 31.823 0.330 0.000 0.988 241 V HN 0.818 nan 8.190 nan 0.000 0.431 242 S N 5.910 121.561 115.700 -0.081 0.000 2.429 242 S HA 0.694 5.157 4.470 -0.011 0.000 0.302 242 S C -0.588 173.993 174.600 -0.031 0.000 1.115 242 S CA -0.355 57.811 58.200 -0.056 0.000 1.095 242 S CB 0.199 63.327 63.200 -0.120 0.000 0.987 242 S HN 0.551 nan 8.310 nan 0.000 0.474 243 I N 4.939 125.514 120.570 0.008 0.000 2.500 243 I HA 0.368 4.531 4.170 -0.011 0.000 0.286 243 I C -0.462 175.687 176.117 0.053 0.000 1.063 243 I CA -0.555 60.750 61.300 0.008 0.000 1.062 243 I CB 1.653 39.625 38.000 -0.046 0.000 1.223 243 I HN 0.410 nan 8.210 nan 0.000 0.435 244 R N 4.004 124.546 120.500 0.070 0.000 2.229 244 R HA 0.379 4.713 4.340 -0.011 0.000 0.332 244 R C 0.138 176.428 176.300 -0.017 0.000 0.989 244 R CA -0.532 55.625 56.100 0.095 0.000 0.842 244 R CB 1.532 31.920 30.300 0.145 0.000 1.119 244 R HN 0.604 nan 8.270 nan 0.000 0.456 245 T N -1.351 113.181 114.554 -0.036 0.000 2.849 245 T HA 0.134 4.477 4.350 -0.011 0.000 0.284 245 T C 0.459 174.914 174.700 -0.408 0.000 1.004 245 T CA -0.539 61.472 62.100 -0.148 0.000 1.021 245 T CB 1.083 69.899 68.868 -0.086 0.000 1.013 245 T HN 0.752 nan 8.240 nan 0.000 0.527 246 D N -0.237 119.872 120.400 -0.485 0.000 2.996 246 D HA 0.077 4.710 4.640 -0.011 0.000 0.343 246 D C 0.156 176.245 176.300 -0.352 0.000 1.574 246 D CA -0.501 52.988 54.000 -0.852 0.000 0.773 246 D CB -0.373 39.743 40.800 -1.141 0.000 1.241 246 D HN 0.411 nan 8.370 nan 0.000 0.469 247 N N 0.659 119.239 118.700 -0.199 0.000 2.591 247 N HA 0.097 4.830 4.740 -0.011 0.000 0.200 247 N C 1.330 176.806 175.510 -0.056 0.000 1.040 247 N CA 0.787 53.775 53.050 -0.103 0.000 0.911 247 N CB 0.436 38.867 38.487 -0.093 0.000 1.259 247 N HN -0.026 nan 8.380 nan 0.000 0.438 248 R N -0.479 119.986 120.500 -0.058 0.000 2.335 248 R HA 0.479 4.812 4.340 -0.011 0.000 0.210 248 R C 0.226 176.522 176.300 -0.008 0.000 0.892 248 R CA 0.206 56.282 56.100 -0.040 0.000 1.048 248 R CB 0.537 30.794 30.300 -0.071 0.000 1.067 248 R HN 0.284 nan 8.270 nan 0.000 0.524 249 G N -2.007 106.802 108.800 0.015 0.000 2.650 249 G HA2 0.345 4.298 3.960 -0.011 0.000 0.310 249 G HA3 0.345 4.298 3.960 -0.011 0.000 0.310 249 G C -1.543 173.468 174.900 0.185 0.000 1.270 249 G CA -0.713 44.463 45.100 0.127 0.000 0.810 249 G HN -0.005 nan 8.290 nan 0.000 0.493 250 F N 1.126 121.079 119.950 0.005 0.000 2.430 250 F HA 0.631 5.151 4.527 -0.012 0.000 0.362 250 F C -0.208 175.635 175.800 0.071 0.000 1.103 250 F CA -0.672 57.342 58.000 0.022 0.000 1.045 250 F CB 1.700 40.693 39.000 -0.011 0.000 1.276 250 F HN 0.490 nan 8.300 nan 0.000 0.444 251 L N 0.400 121.757 121.223 0.223 0.000 2.518 251 L HA 0.676 5.009 4.340 -0.011 0.000 0.257 251 L C -0.626 176.450 176.870 0.344 0.000 0.980 251 L CA -0.866 54.168 54.840 0.324 0.000 0.837 251 L CB 1.840 44.053 42.059 0.258 0.000 1.410 251 L HN 0.173 nan 8.230 nan 0.000 0.410 252 S N 1.350 117.301 115.700 0.418 0.000 2.475 252 S HA 0.672 5.135 4.470 -0.011 0.000 0.281 252 S C -0.495 174.201 174.600 0.159 0.000 1.198 252 S CA -0.415 57.904 58.200 0.198 0.000 1.063 252 S CB 0.631 63.692 63.200 -0.232 0.000 0.972 252 S HN 0.774 nan 8.310 nan 0.000 0.486 253 L N 6.875 128.165 121.223 0.110 0.000 2.506 253 L HA 0.452 4.785 4.340 -0.011 0.000 0.247 253 L C -0.356 176.494 176.870 -0.034 0.000 1.141 253 L CA -0.257 54.612 54.840 0.049 0.000 0.973 253 L CB 0.930 43.015 42.059 0.043 0.000 1.319 253 L HN 0.572 nan 8.230 nan 0.000 0.455 254 Q N 4.296 124.105 119.800 0.014 0.000 2.297 254 Q HA 0.195 4.528 4.340 -0.011 0.000 0.267 254 Q C -1.134 174.969 176.000 0.172 0.000 1.006 254 Q CA 0.167 56.010 55.803 0.067 0.000 0.896 254 Q CB 0.531 29.280 28.738 0.018 0.000 1.186 254 Q HN 0.777 nan 8.270 nan 0.000 0.392 255 Y N -0.300 120.007 120.300 0.010 0.000 2.322 255 Y HA 0.603 5.146 4.550 -0.012 0.000 0.324 255 Y C -1.092 174.872 175.900 0.107 0.000 1.027 255 Y CA -1.485 56.652 58.100 0.062 0.000 1.179 255 Y CB 1.035 39.509 38.460 0.024 0.000 1.136 255 Y HN 0.352 nan 8.280 nan 0.000 0.449 256 M N 5.212 124.901 119.600 0.148 0.000 2.180 256 M HA 0.317 4.790 4.480 -0.011 0.000 0.358 256 M C -0.232 175.961 176.300 -0.178 0.000 1.233 256 M CA -0.156 55.139 55.300 -0.009 0.000 1.114 256 M CB 1.134 33.737 32.600 0.004 0.000 1.594 256 M HN 0.681 nan 8.290 nan 0.000 0.467 257 I N 4.076 124.462 120.570 -0.306 0.000 2.278 257 I HA 0.148 4.311 4.170 -0.011 0.000 0.300 257 I C 0.445 176.330 176.117 -0.388 0.000 1.174 257 I CA -0.026 60.931 61.300 -0.572 0.000 1.347 257 I CB -0.281 37.415 38.000 -0.507 0.000 1.473 257 I HN 0.648 nan 8.210 nan 0.000 0.595 258 R N 5.950 126.233 120.500 -0.361 0.000 2.607 258 R HA 0.560 4.893 4.340 -0.011 0.000 0.261 258 R C -0.835 175.324 176.300 -0.236 0.000 1.051 258 R CA -0.491 55.476 56.100 -0.222 0.000 1.110 258 R CB 1.378 31.600 30.300 -0.131 0.000 1.158 258 R HN 0.805 nan 8.270 nan 0.000 0.543 259 N N -0.188 118.418 118.700 -0.158 0.000 3.993 259 N HA 0.077 4.811 4.740 -0.011 0.000 0.204 259 N C -2.040 173.410 175.510 -0.100 0.000 1.071 259 N CA -0.890 52.078 53.050 -0.138 0.000 1.076 259 N CB 1.407 39.802 38.487 -0.153 0.000 1.644 259 N HN 0.357 nan 8.380 nan 0.000 0.650 260 E N 1.040 121.185 120.200 -0.091 0.000 2.238 260 E HA 0.173 4.516 4.350 -0.011 0.000 0.267 260 E C -0.907 175.651 176.600 -0.069 0.000 0.887 260 E CA -0.354 56.001 56.400 -0.076 0.000 0.769 260 E CB 1.366 31.020 29.700 -0.077 0.000 1.187 260 E HN 0.896 nan 8.360 nan 0.000 0.416 261 D N 1.510 121.876 120.400 -0.056 0.000 2.730 261 D HA -0.205 4.428 4.640 -0.011 0.000 0.227 261 D C 0.417 176.688 176.300 -0.047 0.000 1.196 261 D CA 1.151 55.123 54.000 -0.047 0.000 0.620 261 D CB -1.661 39.115 40.800 -0.041 0.000 1.012 261 D HN 0.809 nan 8.370 nan 0.000 0.411 262 G N -0.681 108.086 108.800 -0.054 0.000 2.540 262 G HA2 -0.044 3.909 3.960 -0.011 0.000 0.260 262 G HA3 -0.044 3.909 3.960 -0.011 0.000 0.260 262 G C -0.391 174.478 174.900 -0.052 0.000 0.993 262 G CA 0.144 45.212 45.100 -0.053 0.000 1.327 262 G HN 0.775 nan 8.290 nan 0.000 0.485 263 Q N -0.444 119.316 119.800 -0.066 0.000 2.522 263 Q HA 0.472 4.806 4.340 -0.011 0.000 0.285 263 Q C 0.716 176.675 176.000 -0.067 0.000 0.982 263 Q CA -1.163 54.605 55.803 -0.058 0.000 0.805 263 Q CB 1.503 30.205 28.738 -0.061 0.000 1.457 263 Q HN 0.856 nan 8.270 nan 0.000 0.394 264 I N -0.458 120.096 120.570 -0.027 0.000 2.668 264 I HA 0.184 4.348 4.170 -0.011 0.000 0.309 264 I C -0.761 175.379 176.117 0.039 0.000 1.195 264 I CA 0.343 61.656 61.300 0.022 0.000 1.919 264 I CB -1.552 36.497 38.000 0.082 0.000 1.551 264 I HN 0.359 nan 8.210 nan 0.000 0.908 265 C N 6.094 125.338 119.300 -0.092 0.000 2.435 265 C HA 0.785 5.238 4.460 -0.011 0.000 0.333 265 C C -0.282 174.551 174.990 -0.262 0.000 1.202 265 C CA -0.053 58.921 59.018 -0.074 0.000 1.830 265 C CB 1.369 29.050 27.740 -0.097 0.000 2.326 265 C HN 0.739 nan 8.230 nan 0.000 0.507 266 F N 1.558 121.490 119.950 -0.031 0.000 2.635 266 F HA 0.533 5.053 4.527 -0.011 0.000 0.314 266 F C 0.004 175.858 175.800 0.091 0.000 1.119 266 F CA -0.598 57.381 58.000 -0.035 0.000 1.000 266 F CB 1.417 40.346 39.000 -0.117 0.000 1.278 266 F HN 0.515 nan 8.300 nan 0.000 0.446 267 V N 0.059 120.127 119.914 0.257 0.000 3.164 267 V HA 0.846 4.959 4.120 -0.011 0.000 0.313 267 V C -1.432 174.822 176.094 0.267 0.000 1.188 267 V CA -0.689 61.763 62.300 0.254 0.000 1.058 267 V CB 2.162 34.054 31.823 0.115 0.000 1.110 267 V HN 0.835 nan 8.190 nan 0.000 0.453 268 E N 0.163 120.443 120.200 0.133 0.000 2.448 268 E HA 0.403 4.747 4.350 -0.011 0.000 0.288 268 E C -2.259 174.207 176.600 -0.224 0.000 0.936 268 E CA -0.401 56.021 56.400 0.037 0.000 0.809 268 E CB 1.401 31.146 29.700 0.075 0.000 1.408 268 E HN 0.770 nan 8.360 nan 0.000 0.393 269 Y N 3.138 123.347 120.300 -0.151 0.000 2.518 269 Y HA 0.281 4.825 4.550 -0.010 0.000 0.344 269 Y C -0.551 175.236 175.900 -0.188 0.000 0.982 269 Y CA -0.647 57.368 58.100 -0.142 0.000 1.234 269 Y CB 0.505 38.931 38.460 -0.057 0.000 1.114 269 Y HN 0.434 nan 8.280 nan 0.000 0.515 270 Y N 1.995 122.310 120.300 0.026 0.000 2.309 270 Y HA 0.407 4.951 4.550 -0.011 0.000 0.327 270 Y C 0.413 176.379 175.900 0.109 0.000 1.172 270 Y CA -0.869 57.252 58.100 0.035 0.000 1.280 270 Y CB 0.961 39.386 38.460 -0.058 0.000 1.234 270 Y HN 0.561 nan 8.280 nan 0.000 0.512 271 C N 2.611 122.128 119.300 0.362 0.000 3.082 271 C HA 0.653 5.106 4.460 -0.011 0.000 0.324 271 C C 0.136 175.363 174.990 0.396 0.000 1.210 271 C CA -0.724 58.501 59.018 0.345 0.000 1.366 271 C CB 0.349 28.181 27.740 0.152 0.000 1.756 271 C HN 1.085 nan 8.230 nan 0.000 0.485 272 C N 2.295 121.837 119.300 0.405 0.000 3.692 272 C HA 0.430 4.883 4.460 -0.011 0.000 0.277 272 C C -1.867 173.275 174.990 0.254 0.000 2.095 272 C CA -0.468 58.756 59.018 0.344 0.000 1.666 272 C CB -1.267 26.611 27.740 0.232 0.000 3.354 272 C HN 0.822 nan 8.230 nan 0.000 0.474 273 P HA 0.393 nan 4.420 nan 0.000 0.284 273 P C 0.087 177.436 177.300 0.082 0.000 1.292 273 P CA 0.324 63.515 63.100 0.151 0.000 0.800 273 P CB 1.402 33.195 31.700 0.154 0.000 1.188 274 D N -0.463 119.957 120.400 0.033 0.000 2.502 274 D HA 0.046 4.679 4.640 -0.011 0.000 0.271 274 D C 0.419 176.711 176.300 -0.012 0.000 1.228 274 D CA 0.480 54.467 54.000 -0.022 0.000 1.032 274 D CB -0.558 40.220 40.800 -0.037 0.000 0.925 274 D HN 0.360 nan 8.370 nan 0.000 0.248 275 E N -0.264 119.926 120.200 -0.017 0.000 3.362 275 E HA 0.426 4.769 4.350 -0.011 0.000 0.253 275 E C 0.207 176.815 176.600 0.014 0.000 0.962 275 E CA -0.492 55.903 56.400 -0.009 0.000 1.399 275 E CB 0.805 30.485 29.700 -0.033 0.000 1.668 275 E HN 0.366 nan 8.360 nan 0.000 0.563 276 E N 0.000 120.206 120.200 0.010 0.000 2.725 276 E HA 0.000 4.343 4.350 -0.011 0.000 0.291 276 E CA 0.000 56.410 56.400 0.016 0.000 0.976 276 E CB 0.000 29.717 29.700 0.029 0.000 0.812 276 E HN 0.000 nan 8.360 nan 0.000 0.440