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 2ajr_1_A DATA FIRST_RESID 0 DATA SEQUENCE HXVLTVTLNP ALDREIFIED FQVNRLYRIN DLSKTQXSPG GKGINVSIAL DATA SEQUENCE SKLGVPSVAT GFVGGYXGKI LVEELRKISK LITTNFVYVE GETRENIEII DATA SEQUENCE DEKNKTITAI NFPGPDVTDX DVNHFLRRYK XTLSKVDCVV ISGSIPPGVN DATA SEQUENCE EGICNELVRL ARERGVFVFV EQTPRLLERI YEGPEFPNVV KPDLRGNHAS DATA SEQUENCE FLGVDLKTFD DYVKLAEKLA EKSQVSVVSY EVKNDIVATR EGVWLIRSKE DATA SEQUENCE EIDTSHLLGA GDAYVAGXVY YFIKHGANFL EXAKFGFASA LAATRRKEKY DATA SEQUENCE XPDLEAIKKE YDHFTVERVK 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.311 175.328 -0.029 0.000 0.993 0 H CA 0.000 56.015 56.048 -0.055 0.000 1.023 0 H CB 0.000 29.701 29.762 -0.102 0.000 1.292 3 L N 3.899 125.156 121.223 0.056 0.000 2.287 3 L HA 0.900 5.240 4.340 -0.000 0.000 0.287 3 L C 0.265 177.184 176.870 0.082 0.000 1.022 3 L CA 0.390 55.256 54.840 0.043 0.000 0.814 3 L CB 1.723 43.796 42.059 0.023 0.000 1.217 3 L HN 0.970 nan 8.230 nan 0.000 0.420 4 T N 2.445 117.037 114.554 0.063 0.000 2.794 4 T HA 0.728 5.078 4.350 -0.000 0.000 0.280 4 T C -0.504 174.261 174.700 0.107 0.000 0.987 4 T CA -0.703 61.448 62.100 0.086 0.000 0.993 4 T CB 1.360 70.267 68.868 0.065 0.000 0.939 4 T HN 0.369 nan 8.240 nan 0.000 0.449 5 V N 3.710 123.710 119.914 0.143 0.000 2.417 5 V HA 0.562 4.682 4.120 -0.000 0.000 0.291 5 V C 0.027 176.181 176.094 0.101 0.000 1.024 5 V CA -0.634 61.762 62.300 0.160 0.000 0.861 5 V CB 1.785 33.728 31.823 0.200 0.000 0.985 5 V HN 1.149 nan 8.190 nan 0.000 0.436 6 T N 6.166 120.778 114.554 0.096 0.000 3.068 6 T HA 0.361 4.711 4.350 -0.000 0.000 0.364 6 T C 1.024 175.732 174.700 0.012 0.000 1.161 6 T CA -0.355 61.787 62.100 0.071 0.000 1.155 6 T CB 0.735 69.678 68.868 0.125 0.000 1.060 6 T HN 0.387 nan 8.240 nan 0.000 0.513 7 L N 1.229 122.417 121.223 -0.058 0.000 2.275 7 L HA 0.082 4.422 4.340 -0.000 0.000 0.215 7 L C 1.219 178.138 176.870 0.081 0.000 1.119 7 L CA 0.892 55.682 54.840 -0.083 0.000 0.790 7 L CB -0.004 41.999 42.059 -0.094 0.000 0.919 7 L HN 0.407 nan 8.230 nan 0.000 0.443 8 N N -0.323 118.401 118.700 0.040 0.000 2.844 8 N HA 0.252 4.992 4.740 -0.000 0.000 0.268 8 N C -2.576 172.942 175.510 0.014 0.000 1.574 8 N CA -1.840 51.232 53.050 0.036 0.000 0.838 8 N CB 0.783 39.284 38.487 0.023 0.000 1.177 8 N HN -0.111 nan 8.380 nan 0.000 0.495 9 P HA 0.324 nan 4.420 nan 0.000 0.271 9 P C -1.096 176.182 177.300 -0.037 0.000 1.233 9 P CA -0.337 62.741 63.100 -0.037 0.000 0.789 9 P CB 0.908 32.525 31.700 -0.137 0.000 0.951 10 A N 1.080 123.882 122.820 -0.031 0.000 2.572 10 A HA 0.610 4.930 4.320 -0.000 0.000 0.295 10 A C -1.289 176.277 177.584 -0.031 0.000 1.072 10 A CA -0.718 51.304 52.037 -0.025 0.000 0.691 10 A CB 0.777 19.778 19.000 0.002 0.000 1.291 10 A HN 0.420 nan 8.150 nan 0.000 0.404 11 L N 2.050 123.250 121.223 -0.037 0.000 2.281 11 L HA 0.290 4.630 4.340 -0.000 0.000 0.285 11 L C -0.670 176.183 176.870 -0.029 0.000 1.074 11 L CA -0.472 54.348 54.840 -0.033 0.000 0.817 11 L CB 0.858 42.892 42.059 -0.041 0.000 1.168 11 L HN 0.571 nan 8.230 nan 0.000 0.434 12 D N 3.840 124.229 120.400 -0.019 0.000 2.313 12 D HA 0.158 4.798 4.640 -0.000 0.000 0.239 12 D C -0.052 176.225 176.300 -0.038 0.000 1.142 12 D CA -0.241 53.745 54.000 -0.023 0.000 0.847 12 D CB 1.456 42.250 40.800 -0.010 0.000 1.082 12 D HN 0.296 nan 8.370 nan 0.000 0.480 13 R N 2.472 122.937 120.500 -0.059 0.000 2.233 13 R HA 0.191 4.531 4.340 -0.000 0.000 0.334 13 R C -0.534 175.681 176.300 -0.141 0.000 1.037 13 R CA -0.471 55.579 56.100 -0.083 0.000 0.920 13 R CB 0.426 30.675 30.300 -0.085 0.000 1.137 13 R HN 0.275 nan 8.270 nan 0.000 0.492 14 E N 4.482 124.578 120.200 -0.173 0.000 2.227 14 E HA 0.322 4.672 4.350 -0.000 0.000 0.282 14 E C -0.575 175.709 176.600 -0.526 0.000 1.015 14 E CA -0.304 55.869 56.400 -0.379 0.000 0.823 14 E CB 1.730 31.229 29.700 -0.336 0.000 1.081 14 E HN 0.478 nan 8.360 nan 0.000 0.396 15 I N 2.700 122.834 120.570 -0.728 0.000 2.533 15 I HA 0.327 4.497 4.170 -0.000 0.000 0.290 15 I C -1.112 174.535 176.117 -0.784 0.000 1.056 15 I CA -0.802 60.153 61.300 -0.576 0.000 1.057 15 I CB 1.152 38.922 38.000 -0.383 0.000 1.240 15 I HN 0.388 nan 8.210 nan 0.000 0.423 16 F N 6.753 126.621 119.950 -0.136 0.000 2.347 16 F HA 0.590 5.117 4.527 -0.000 0.000 0.366 16 F C -0.115 175.608 175.800 -0.128 0.000 1.107 16 F CA -0.485 57.443 58.000 -0.120 0.000 1.058 16 F CB 1.002 39.956 39.000 -0.076 0.000 1.236 16 F HN 0.151 nan 8.300 nan 0.000 0.456 17 I N 3.177 123.712 120.570 -0.059 0.000 2.468 17 I HA 0.237 4.407 4.170 -0.000 0.000 0.285 17 I C -0.422 175.696 176.117 0.001 0.000 1.039 17 I CA -0.654 60.589 61.300 -0.096 0.000 1.074 17 I CB 1.691 39.470 38.000 -0.369 0.000 1.228 17 I HN 0.479 nan 8.210 nan 0.000 0.436 18 E N 5.640 125.875 120.200 0.058 0.000 2.338 18 E HA 0.090 4.440 4.350 -0.000 0.000 0.272 18 E C -0.722 175.946 176.600 0.114 0.000 1.029 18 E CA -0.191 56.260 56.400 0.085 0.000 0.872 18 E CB 0.571 30.317 29.700 0.077 0.000 1.015 18 E HN 0.475 nan 8.360 nan 0.000 0.417 19 D N 1.840 122.310 120.400 0.118 0.000 2.705 19 D HA -0.223 4.417 4.640 -0.000 0.000 0.240 19 D C -0.693 175.719 176.300 0.187 0.000 1.137 19 D CA 0.709 54.787 54.000 0.130 0.000 0.677 19 D CB -1.284 39.586 40.800 0.117 0.000 1.049 19 D HN 0.314 nan 8.370 nan 0.000 0.427 20 F N 1.616 121.548 119.950 -0.030 0.000 2.506 20 F HA 0.223 4.750 4.527 -0.000 0.000 0.371 20 F C 0.447 176.266 175.800 0.032 0.000 1.078 20 F CA 0.311 58.245 58.000 -0.110 0.000 1.195 20 F CB 0.494 39.371 39.000 -0.206 0.000 1.099 20 F HN -0.086 nan 8.300 nan 0.000 0.548 21 Q N 4.206 123.812 119.800 -0.323 0.000 2.484 21 Q HA 0.442 4.782 4.340 -0.000 0.000 0.285 21 Q C -1.037 174.704 176.000 -0.431 0.000 1.097 21 Q CA -0.999 54.573 55.803 -0.385 0.000 0.802 21 Q CB 2.264 30.942 28.738 -0.101 0.000 1.444 21 Q HN 0.464 nan 8.270 nan 0.000 0.429 22 V N 2.127 121.839 119.914 -0.337 0.000 2.881 22 V HA 0.106 4.226 4.120 -0.000 0.000 0.303 22 V C 0.679 176.722 176.094 -0.085 0.000 1.070 22 V CA 0.426 62.598 62.300 -0.213 0.000 1.074 22 V CB 0.646 32.374 31.823 -0.157 0.000 1.012 22 V HN 0.926 nan 8.190 nan 0.000 0.482 23 N N 2.440 121.122 118.700 -0.030 0.000 2.780 23 N HA -0.163 4.577 4.740 -0.000 0.000 0.248 23 N C -0.357 175.129 175.510 -0.041 0.000 1.102 23 N CA 0.884 53.921 53.050 -0.021 0.000 0.697 23 N CB -0.532 37.937 38.487 -0.031 0.000 1.028 23 N HN 0.754 nan 8.380 nan 0.000 0.554 24 R N -0.480 119.994 120.500 -0.043 0.000 2.740 24 R HA 0.527 4.867 4.340 -0.000 0.000 0.273 24 R C -0.902 175.264 176.300 -0.223 0.000 0.998 24 R CA -1.104 54.885 56.100 -0.185 0.000 0.900 24 R CB 1.188 31.283 30.300 -0.343 0.000 1.223 24 R HN 0.094 nan 8.270 nan 0.000 0.466 25 L N 1.955 123.009 121.223 -0.282 0.000 2.276 25 L HA 0.391 4.731 4.340 -0.000 0.000 0.286 25 L C -1.485 175.173 176.870 -0.354 0.000 1.061 25 L CA -0.141 54.592 54.840 -0.178 0.000 0.807 25 L CB 0.372 42.377 42.059 -0.090 0.000 1.177 25 L HN 0.418 nan 8.230 nan 0.000 0.429 26 Y N 4.401 124.744 120.300 0.072 0.000 2.341 26 Y HA 0.573 5.123 4.550 0.000 0.000 0.338 26 Y C 0.044 175.968 175.900 0.040 0.000 0.965 26 Y CA -0.626 57.514 58.100 0.067 0.000 1.108 26 Y CB 1.371 39.887 38.460 0.093 0.000 1.180 26 Y HN 0.454 nan 8.280 nan 0.000 0.458 27 R N 3.756 124.348 120.500 0.154 0.000 2.204 27 R HA 0.386 4.726 4.340 -0.000 0.000 0.341 27 R C -0.970 175.390 176.300 0.100 0.000 1.035 27 R CA -0.445 55.714 56.100 0.098 0.000 0.887 27 R CB 0.469 30.803 30.300 0.057 0.000 1.114 27 R HN 0.544 nan 8.270 nan 0.000 0.473 28 I N 3.847 124.466 120.570 0.081 0.000 2.311 28 I HA 0.008 4.178 4.170 -0.000 0.000 0.297 28 I C 0.604 176.748 176.117 0.045 0.000 1.131 28 I CA 0.108 61.444 61.300 0.060 0.000 1.289 28 I CB 0.259 38.281 38.000 0.037 0.000 1.446 28 I HN 0.554 nan 8.210 nan 0.000 0.524 29 N N 3.127 121.853 118.700 0.044 0.000 2.220 29 N HA -0.094 4.646 4.740 -0.000 0.000 0.182 29 N C 0.633 176.159 175.510 0.027 0.000 1.023 29 N CA 0.846 53.916 53.050 0.032 0.000 0.856 29 N CB -0.014 38.491 38.487 0.030 0.000 0.997 29 N HN 0.498 nan 8.380 nan 0.000 0.429 30 D N 1.546 121.964 120.400 0.031 0.000 2.412 30 D HA -0.076 4.564 4.640 -0.000 0.000 0.257 30 D C 1.047 177.364 176.300 0.029 0.000 1.217 30 D CA -0.018 53.998 54.000 0.026 0.000 0.897 30 D CB 0.544 41.360 40.800 0.028 0.000 1.132 30 D HN -0.041 nan 8.370 nan 0.000 0.493 31 L N 3.861 125.097 121.223 0.022 0.000 2.376 31 L HA -0.108 4.232 4.340 -0.000 0.000 0.219 31 L C 1.988 178.876 176.870 0.031 0.000 1.133 31 L CA 1.190 56.044 54.840 0.024 0.000 0.816 31 L CB -1.069 40.999 42.059 0.015 0.000 0.933 31 L HN 0.473 nan 8.230 nan 0.000 0.449 32 S N -2.137 113.577 115.700 0.023 0.000 2.603 32 S HA -0.030 4.440 4.470 -0.000 0.000 0.220 32 S C 1.407 176.035 174.600 0.046 0.000 0.967 32 S CA 0.074 58.283 58.200 0.015 0.000 0.920 32 S CB -0.123 63.064 63.200 -0.021 0.000 0.773 32 S HN 0.379 nan 8.310 nan 0.000 0.529 33 K N 0.775 121.232 120.400 0.096 0.000 2.397 33 K HA 0.232 4.552 4.320 -0.000 0.000 0.202 33 K C 0.030 176.793 176.600 0.272 0.000 1.022 33 K CA -0.006 56.405 56.287 0.206 0.000 1.141 33 K CB 0.696 33.273 32.500 0.129 0.000 0.857 33 K HN 0.285 nan 8.250 nan 0.000 0.514 34 T N -0.318 114.350 114.554 0.190 0.000 2.903 34 T HA 0.400 4.750 4.350 -0.000 0.000 0.299 34 T C -1.719 173.065 174.700 0.140 0.000 1.093 34 T CA -0.562 61.605 62.100 0.113 0.000 1.002 34 T CB 1.858 70.738 68.868 0.020 0.000 1.127 34 T HN 0.005 nan 8.240 nan 0.000 0.488 38 P HA 0.496 nan 4.420 nan 0.000 0.266 38 P C 0.323 177.633 177.300 0.016 0.000 1.195 38 P CA 0.422 63.528 63.100 0.010 0.000 0.768 38 P CB 0.486 32.202 31.700 0.026 0.000 0.838 39 G N 0.273 109.077 108.800 0.008 0.000 2.870 39 G HA2 0.710 4.670 3.960 -0.000 0.000 0.299 39 G HA3 0.710 4.670 3.960 -0.000 0.000 0.299 39 G C -0.671 174.239 174.900 0.017 0.000 1.324 39 G CA -0.531 44.578 45.100 0.016 0.000 0.808 39 G HN 0.755 nan 8.290 nan 0.000 0.535 40 G N -1.062 107.750 108.800 0.021 0.000 2.788 40 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.686 40 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.686 40 G C 0.452 175.375 174.900 0.039 0.000 1.147 40 G CA 0.336 45.453 45.100 0.028 0.000 0.755 40 G HN 0.733 nan 8.290 nan 0.000 0.634 41 K N 0.945 121.368 120.400 0.038 0.000 2.032 41 K HA -0.094 4.226 4.320 -0.000 0.000 0.209 41 K C 2.773 179.404 176.600 0.051 0.000 1.048 41 K CA 1.806 58.118 56.287 0.041 0.000 0.927 41 K CB -0.157 32.366 32.500 0.038 0.000 0.712 41 K HN 0.731 nan 8.250 nan 0.000 0.441 42 G N 1.255 110.093 108.800 0.063 0.000 2.421 42 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.217 42 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.217 42 G C 1.502 176.451 174.900 0.080 0.000 1.143 42 G CA 0.315 45.460 45.100 0.074 0.000 0.784 42 G HN 0.119 nan 8.290 nan 0.000 0.541 43 I N 1.045 121.672 120.570 0.095 0.000 2.252 43 I HA -0.154 4.016 4.170 -0.000 0.000 0.245 43 I C 2.331 178.488 176.117 0.068 0.000 1.102 43 I CA 0.742 62.105 61.300 0.106 0.000 1.385 43 I CB -0.182 37.889 38.000 0.118 0.000 1.064 43 I HN 0.094 nan 8.210 nan 0.000 0.414 44 N N 0.561 119.291 118.700 0.050 0.000 2.188 44 N HA -0.112 4.628 4.740 -0.000 0.000 0.184 44 N C 1.917 177.441 175.510 0.024 0.000 1.018 44 N CA 1.023 54.092 53.050 0.031 0.000 0.858 44 N CB -0.367 38.136 38.487 0.026 0.000 0.989 44 N HN 0.175 nan 8.380 nan 0.000 0.426 45 V N 0.930 120.863 119.914 0.032 0.000 2.343 45 V HA -0.171 3.949 4.120 -0.000 0.000 0.247 45 V C 2.270 178.378 176.094 0.023 0.000 1.051 45 V CA 1.433 63.747 62.300 0.023 0.000 1.036 45 V CB -0.609 31.228 31.823 0.023 0.000 0.654 45 V HN 0.256 nan 8.190 nan 0.000 0.451 46 S N -0.075 115.646 115.700 0.035 0.000 2.359 46 S HA -0.153 4.317 4.470 -0.000 0.000 0.224 46 S C 1.864 176.481 174.600 0.028 0.000 1.035 46 S CA 1.794 60.015 58.200 0.035 0.000 1.018 46 S CB -0.348 62.881 63.200 0.048 0.000 0.876 46 S HN 0.504 nan 8.310 nan 0.000 0.448 47 I N 1.666 122.252 120.570 0.027 0.000 2.142 47 I HA -0.241 3.929 4.170 -0.000 0.000 0.240 47 I C 2.717 178.829 176.117 -0.010 0.000 1.078 47 I CA 1.138 62.446 61.300 0.014 0.000 1.343 47 I CB -0.604 37.405 38.000 0.015 0.000 1.046 47 I HN 0.260 nan 8.210 nan 0.000 0.405 48 A N 1.092 123.899 122.820 -0.022 0.000 1.884 48 A HA -0.234 4.086 4.320 -0.000 0.000 0.219 48 A C 2.317 179.886 177.584 -0.024 0.000 1.197 48 A CA 1.834 53.843 52.037 -0.046 0.000 0.637 48 A CB -1.136 17.841 19.000 -0.037 0.000 0.827 48 A HN 0.414 nan 8.150 nan 0.000 0.450 49 L N 0.366 121.595 121.223 0.010 0.000 2.079 49 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 49 L C 3.065 179.955 176.870 0.034 0.000 1.081 49 L CA 1.627 56.492 54.840 0.040 0.000 0.752 49 L CB -0.574 41.516 42.059 0.052 0.000 0.896 49 L HN 0.681 nan 8.230 nan 0.000 0.433 50 S N -0.275 115.437 115.700 0.019 0.000 2.368 50 S HA -0.192 4.278 4.470 -0.000 0.000 0.225 50 S C 1.977 176.582 174.600 0.008 0.000 1.030 50 S CA 0.828 59.039 58.200 0.019 0.000 0.999 50 S CB -0.268 62.943 63.200 0.018 0.000 0.844 50 S HN 0.301 nan 8.310 nan 0.000 0.459 51 K N 1.214 121.606 120.400 -0.014 0.000 2.209 51 K HA 0.100 4.420 4.320 -0.000 0.000 0.204 51 K C 1.595 178.175 176.600 -0.034 0.000 1.048 51 K CA 0.817 57.087 56.287 -0.029 0.000 0.940 51 K CB -0.483 31.974 32.500 -0.071 0.000 0.729 51 K HN 0.509 nan 8.250 nan 0.000 0.451 52 L N -0.162 121.038 121.223 -0.037 0.000 2.700 52 L HA 0.174 4.514 4.340 -0.000 0.000 0.234 52 L C 0.943 177.854 176.870 0.068 0.000 1.156 52 L CA 0.097 54.902 54.840 -0.060 0.000 0.946 52 L CB 0.043 41.964 42.059 -0.230 0.000 1.216 52 L HN 0.273 nan 8.230 nan 0.000 0.493 53 G N 0.374 109.209 108.800 0.057 0.000 2.148 53 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.254 53 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.254 53 G C 0.175 175.120 174.900 0.074 0.000 0.981 53 G CA 0.138 45.278 45.100 0.066 0.000 0.670 53 G HN 0.152 nan 8.290 nan 0.000 0.528 54 V N 2.787 122.757 119.914 0.094 0.000 2.383 54 V HA 0.499 4.619 4.120 -0.000 0.000 0.275 54 V C -1.273 174.847 176.094 0.044 0.000 1.036 54 V CA -1.478 60.866 62.300 0.074 0.000 0.889 54 V CB 1.606 33.499 31.823 0.115 0.000 0.985 54 V HN 0.211 nan 8.190 nan 0.000 0.459 55 P HA 0.386 nan 4.420 nan 0.000 0.276 55 P C -0.711 176.599 177.300 0.016 0.000 1.244 55 P CA -0.245 62.865 63.100 0.017 0.000 0.801 55 P CB 1.289 32.993 31.700 0.007 0.000 1.006 56 S N -0.390 115.317 115.700 0.011 0.000 2.579 56 S HA 0.533 5.003 4.470 -0.000 0.000 0.272 56 S C -0.784 173.808 174.600 -0.013 0.000 1.141 56 S CA -0.827 57.377 58.200 0.006 0.000 0.843 56 S CB 0.905 64.114 63.200 0.016 0.000 1.122 56 S HN 0.152 nan 8.310 nan 0.000 0.468 57 V N 1.407 121.304 119.914 -0.028 0.000 2.407 57 V HA 0.740 4.860 4.120 -0.000 0.000 0.278 57 V C 0.400 176.441 176.094 -0.088 0.000 1.037 57 V CA -0.382 61.878 62.300 -0.067 0.000 0.900 57 V CB 0.962 32.737 31.823 -0.079 0.000 0.983 57 V HN 1.177 nan 8.190 nan 0.000 0.459 58 A N 3.755 126.477 122.820 -0.162 0.000 2.260 58 A HA 0.756 5.076 4.320 -0.000 0.000 0.314 58 A C -0.012 177.228 177.584 -0.573 0.000 1.257 58 A CA -0.291 51.616 52.037 -0.216 0.000 0.871 58 A CB 1.266 20.209 19.000 -0.094 0.000 1.166 58 A HN 0.746 nan 8.150 nan 0.000 0.522 59 T N 0.839 115.196 114.554 -0.330 0.000 2.888 59 T HA 0.875 5.225 4.350 -0.000 0.000 0.288 59 T C 0.217 174.983 174.700 0.110 0.000 1.063 59 T CA 0.541 62.449 62.100 -0.321 0.000 1.010 59 T CB 1.590 70.426 68.868 -0.053 0.000 1.214 59 T HN 2.241 nan 8.240 nan 0.000 0.533 60 G N 0.762 109.717 108.800 0.258 0.000 2.332 60 G HA2 0.295 4.255 3.960 -0.000 0.000 0.265 60 G HA3 0.295 4.255 3.960 -0.000 0.000 0.265 60 G C -2.110 172.675 174.900 -0.192 0.000 1.329 60 G CA -0.797 44.304 45.100 0.002 0.000 0.949 60 G HN 0.615 nan 8.290 nan 0.000 0.476 61 F N 0.566 120.558 119.950 0.070 0.000 2.495 61 F HA 0.738 5.265 4.527 -0.000 0.000 0.327 61 F C 0.695 176.365 175.800 -0.216 0.000 1.103 61 F CA -0.646 57.330 58.000 -0.040 0.000 0.949 61 F CB 2.186 41.138 39.000 -0.080 0.000 1.142 61 F HN 0.632 nan 8.300 nan 0.000 0.457 62 V N -0.234 119.583 119.914 -0.161 0.000 3.040 62 V HA 1.105 5.225 4.120 -0.000 0.000 0.312 62 V C -0.551 175.437 176.094 -0.176 0.000 1.115 62 V CA -0.756 61.353 62.300 -0.319 0.000 0.998 62 V CB 1.548 32.986 31.823 -0.641 0.000 1.042 62 V HN 1.040 nan 8.190 nan 0.000 0.433 63 G N -0.521 108.220 108.800 -0.098 0.000 2.646 63 G HA2 0.779 4.739 3.960 -0.000 0.000 0.291 63 G HA3 0.779 4.739 3.960 -0.000 0.000 0.291 63 G C 0.057 174.950 174.900 -0.012 0.000 1.445 63 G CA 0.198 45.293 45.100 -0.008 0.000 0.814 63 G HN 2.289 nan 8.290 nan 0.000 0.495 64 G N -0.558 108.226 108.800 -0.027 0.000 2.598 64 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.269 64 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.269 64 G C 0.333 175.177 174.900 -0.093 0.000 1.289 64 G CA 0.389 45.409 45.100 -0.133 0.000 0.926 64 G HN 1.159 nan 8.290 nan 0.000 0.567 68 K N 0.732 121.183 120.400 0.084 0.000 2.026 68 K HA 0.116 4.436 4.320 -0.000 0.000 0.208 68 K C 2.311 178.959 176.600 0.080 0.000 1.048 68 K CA 1.674 58.030 56.287 0.113 0.000 0.929 68 K CB -0.311 32.260 32.500 0.118 0.000 0.713 68 K HN 0.386 nan 8.250 nan 0.000 0.439 69 I N 1.141 121.748 120.570 0.062 0.000 2.163 69 I HA -0.297 3.873 4.170 -0.000 0.000 0.243 69 I C 2.453 178.584 176.117 0.023 0.000 1.085 69 I CA 1.027 62.351 61.300 0.041 0.000 1.347 69 I CB -0.281 37.736 38.000 0.028 0.000 1.044 69 I HN 0.256 nan 8.210 nan 0.000 0.408 70 L N 0.308 121.527 121.223 -0.006 0.000 2.012 70 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 70 L C 2.503 179.371 176.870 -0.003 0.000 1.073 70 L CA 1.565 56.383 54.840 -0.036 0.000 0.748 70 L CB -0.168 41.819 42.059 -0.120 0.000 0.891 70 L HN -0.018 nan 8.230 nan 0.000 0.431 71 V N -0.364 119.559 119.914 0.014 0.000 2.358 71 V HA -0.256 3.864 4.120 -0.000 0.000 0.246 71 V C 2.397 178.558 176.094 0.113 0.000 1.047 71 V CA 2.039 64.400 62.300 0.103 0.000 1.035 71 V CB -0.538 31.396 31.823 0.186 0.000 0.658 71 V HN 0.488 nan 8.190 nan 0.000 0.452 72 E N -0.478 119.774 120.200 0.087 0.000 2.046 72 E HA -0.172 4.178 4.350 -0.000 0.000 0.190 72 E C 2.353 178.990 176.600 0.061 0.000 0.982 72 E CA 0.942 57.387 56.400 0.075 0.000 0.800 72 E CB -0.092 29.647 29.700 0.064 0.000 0.756 72 E HN 0.509 nan 8.360 nan 0.000 0.449 73 E N 0.833 121.063 120.200 0.051 0.000 2.085 73 E HA -0.191 4.159 4.350 -0.000 0.000 0.194 73 E C 2.141 178.772 176.600 0.052 0.000 0.994 73 E CA 0.614 57.040 56.400 0.043 0.000 0.801 73 E CB -0.262 29.457 29.700 0.032 0.000 0.743 73 E HN 0.142 nan 8.360 nan 0.000 0.453 74 L N 1.303 122.565 121.223 0.066 0.000 2.046 74 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 74 L C 2.215 179.134 176.870 0.081 0.000 1.077 74 L CA 1.663 56.552 54.840 0.083 0.000 0.747 74 L CB -0.230 41.904 42.059 0.126 0.000 0.896 74 L HN -0.048 nan 8.230 nan 0.000 0.432 75 R N -0.495 120.056 120.500 0.085 0.000 2.115 75 R HA -0.119 4.221 4.340 -0.000 0.000 0.230 75 R C 2.109 178.441 176.300 0.054 0.000 1.111 75 R CA 1.159 57.303 56.100 0.072 0.000 0.976 75 R CB -0.190 30.156 30.300 0.077 0.000 0.870 75 R HN 0.412 nan 8.270 nan 0.000 0.445 76 K N 0.385 120.815 120.400 0.050 0.000 2.288 76 K HA -0.006 4.314 4.320 -0.000 0.000 0.201 76 K C 1.950 178.572 176.600 0.037 0.000 1.048 76 K CA 0.763 57.074 56.287 0.039 0.000 0.956 76 K CB 0.047 32.568 32.500 0.036 0.000 0.746 76 K HN 0.163 nan 8.250 nan 0.000 0.461 77 I N -0.268 120.326 120.570 0.040 0.000 2.315 77 I HA -0.149 4.021 4.170 -0.000 0.000 0.248 77 I C 0.886 177.023 176.117 0.032 0.000 1.117 77 I CA 0.597 61.919 61.300 0.036 0.000 1.404 77 I CB 0.176 38.199 38.000 0.039 0.000 1.071 77 I HN -0.044 nan 8.210 nan 0.000 0.419 78 S N -1.453 114.267 115.700 0.034 0.000 2.560 78 S HA 0.404 4.874 4.470 -0.000 0.000 0.283 78 S C 0.457 175.074 174.600 0.029 0.000 1.141 78 S CA -0.117 58.100 58.200 0.029 0.000 0.902 78 S CB 1.468 64.684 63.200 0.026 0.000 1.104 78 S HN 0.087 nan 8.310 nan 0.000 0.454 79 K N 3.093 123.507 120.400 0.024 0.000 2.360 79 K HA 0.116 4.436 4.320 -0.000 0.000 0.201 79 K C 1.624 178.235 176.600 0.018 0.000 1.046 79 K CA 1.820 58.120 56.287 0.021 0.000 0.940 79 K CB -1.030 31.480 32.500 0.017 0.000 0.748 79 K HN 0.688 nan 8.250 nan 0.000 0.465 80 L N -0.321 120.913 121.223 0.019 0.000 2.376 80 L HA 0.187 4.527 4.340 -0.000 0.000 0.219 80 L C 0.668 177.548 176.870 0.016 0.000 1.133 80 L CA 0.289 55.139 54.840 0.017 0.000 0.816 80 L CB -0.204 41.867 42.059 0.020 0.000 0.933 80 L HN 0.281 nan 8.230 nan 0.000 0.449 81 I N -0.024 120.558 120.570 0.021 0.000 2.315 81 I HA 0.145 4.315 4.170 -0.000 0.000 0.291 81 I C -0.102 176.023 176.117 0.015 0.000 1.006 81 I CA -0.079 61.233 61.300 0.020 0.000 1.265 81 I CB 1.514 39.537 38.000 0.037 0.000 1.387 81 I HN -0.125 nan 8.210 nan 0.000 0.475 82 T N 3.760 118.309 114.554 -0.007 0.000 2.829 82 T HA 0.375 4.725 4.350 -0.000 0.000 0.282 82 T C 0.246 174.908 174.700 -0.064 0.000 0.990 82 T CA -0.640 61.449 62.100 -0.020 0.000 1.028 82 T CB 1.318 70.168 68.868 -0.030 0.000 0.951 82 T HN 0.705 nan 8.240 nan 0.000 0.460 83 T N 0.399 114.922 114.554 -0.051 0.000 2.907 83 T HA 0.579 4.929 4.350 -0.000 0.000 0.284 83 T C -0.062 174.517 174.700 -0.202 0.000 1.004 83 T CA -0.877 61.121 62.100 -0.171 0.000 1.063 83 T CB 0.884 69.807 68.868 0.092 0.000 0.992 83 T HN 0.462 nan 8.240 nan 0.000 0.483 84 N N 1.478 119.906 118.700 -0.452 0.000 2.700 84 N HA 0.283 5.023 4.740 -0.000 0.000 0.242 84 N C -2.008 173.355 175.510 -0.245 0.000 1.541 84 N CA -0.622 52.290 53.050 -0.229 0.000 0.764 84 N CB -0.061 38.320 38.487 -0.177 0.000 1.319 84 N HN 0.536 nan 8.380 nan 0.000 0.518 85 F N 0.089 120.066 119.950 0.046 0.000 2.399 85 F HA 0.463 4.990 4.527 -0.000 0.000 0.334 85 F C 0.772 176.576 175.800 0.007 0.000 1.097 85 F CA -0.847 57.125 58.000 -0.047 0.000 1.076 85 F CB 1.352 40.209 39.000 -0.237 0.000 1.162 85 F HN -0.162 nan 8.300 nan 0.000 0.495 86 V N 4.088 124.161 119.914 0.264 0.000 2.488 86 V HA 0.038 4.158 4.120 -0.000 0.000 0.277 86 V C -0.546 175.708 176.094 0.266 0.000 1.046 86 V CA -0.546 61.960 62.300 0.345 0.000 0.986 86 V CB -0.083 32.026 31.823 0.477 0.000 0.989 86 V HN 0.447 nan 8.190 nan 0.000 0.475 87 Y N 4.483 124.933 120.300 0.250 0.000 2.359 87 Y HA 0.464 5.014 4.550 0.000 0.000 0.334 87 Y C 0.471 176.465 175.900 0.156 0.000 1.058 87 Y CA -0.219 57.985 58.100 0.173 0.000 1.244 87 Y CB 1.331 39.857 38.460 0.111 0.000 1.187 87 Y HN 0.549 nan 8.280 nan 0.000 0.510 88 V N -0.018 120.010 119.914 0.190 0.000 3.019 88 V HA 0.636 4.756 4.120 -0.000 0.000 0.317 88 V C -0.491 175.639 176.094 0.060 0.000 1.094 88 V CA -1.349 61.012 62.300 0.102 0.000 1.000 88 V CB 1.975 33.799 31.823 0.003 0.000 1.060 88 V HN 0.554 nan 8.190 nan 0.000 0.443 89 E N 1.000 121.212 120.200 0.021 0.000 2.289 89 E HA 0.604 4.954 4.350 -0.000 0.000 0.278 89 E C 0.170 176.756 176.600 -0.023 0.000 1.032 89 E CA 1.509 57.907 56.400 -0.002 0.000 0.854 89 E CB 0.532 30.228 29.700 -0.006 0.000 1.046 89 E HN 1.702 nan 8.360 nan 0.000 0.409 90 G N 3.313 112.095 108.800 -0.030 0.000 2.459 90 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.685 90 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.685 90 G C -1.227 173.655 174.900 -0.031 0.000 1.303 90 G CA -0.976 44.105 45.100 -0.031 0.000 0.907 90 G HN 0.418 nan 8.290 nan 0.000 0.632 91 E N 0.594 120.781 120.200 -0.022 0.000 2.227 91 E HA 0.461 4.811 4.350 -0.000 0.000 0.282 91 E C 0.601 177.186 176.600 -0.026 0.000 1.015 91 E CA -0.269 56.120 56.400 -0.018 0.000 0.823 91 E CB 1.280 30.979 29.700 -0.002 0.000 1.081 91 E HN 0.498 nan 8.360 nan 0.000 0.396 92 T N 3.636 118.168 114.554 -0.038 0.000 2.934 92 T HA 0.005 4.355 4.350 -0.000 0.000 0.306 92 T C 0.754 175.427 174.700 -0.044 0.000 1.042 92 T CA -0.001 62.068 62.100 -0.051 0.000 1.145 92 T CB 0.172 68.988 68.868 -0.087 0.000 0.982 92 T HN 0.325 nan 8.240 nan 0.000 0.544 93 R N 2.995 123.478 120.500 -0.028 0.000 2.643 93 R HA 0.219 4.559 4.340 -0.000 0.000 0.270 93 R C -0.145 176.117 176.300 -0.063 0.000 1.061 93 R CA -0.394 55.691 56.100 -0.025 0.000 1.107 93 R CB 0.679 31.015 30.300 0.060 0.000 0.999 93 R HN 0.659 nan 8.270 nan 0.000 0.460 94 E N 2.535 122.647 120.200 -0.147 0.000 2.129 94 E HA 0.179 4.529 4.350 -0.000 0.000 0.268 94 E C -1.052 175.487 176.600 -0.102 0.000 0.900 94 E CA -0.843 55.475 56.400 -0.137 0.000 0.755 94 E CB 0.965 30.556 29.700 -0.181 0.000 1.117 94 E HN 0.534 nan 8.360 nan 0.000 0.410 95 N N 3.593 122.294 118.700 0.002 0.000 2.508 95 N HA 0.438 5.178 4.740 -0.000 0.000 0.285 95 N C -0.608 174.916 175.510 0.025 0.000 1.144 95 N CA -0.208 52.891 53.050 0.081 0.000 0.978 95 N CB 1.096 39.627 38.487 0.072 0.000 1.180 95 N HN 0.462 nan 8.380 nan 0.000 0.484 96 I N 1.056 121.657 120.570 0.052 0.000 2.436 96 I HA 0.249 4.419 4.170 -0.000 0.000 0.289 96 I C -0.679 175.407 176.117 -0.051 0.000 1.010 96 I CA -0.616 60.674 61.300 -0.016 0.000 1.098 96 I CB 1.589 39.594 38.000 0.009 0.000 1.266 96 I HN 0.264 nan 8.210 nan 0.000 0.434 97 E N 6.854 126.979 120.200 -0.125 0.000 2.216 97 E HA 0.521 4.871 4.350 -0.000 0.000 0.260 97 E C -1.041 175.386 176.600 -0.288 0.000 0.880 97 E CA -0.289 56.016 56.400 -0.157 0.000 0.765 97 E CB 2.194 31.817 29.700 -0.129 0.000 1.174 97 E HN 0.400 nan 8.360 nan 0.000 0.417 98 I N 4.129 124.520 120.570 -0.299 0.000 2.321 98 I HA 0.374 4.544 4.170 -0.000 0.000 0.291 98 I C -0.387 175.535 176.117 -0.325 0.000 0.998 98 I CA -0.486 60.536 61.300 -0.463 0.000 1.227 98 I CB 0.715 38.269 38.000 -0.745 0.000 1.368 98 I HN 0.391 nan 8.210 nan 0.000 0.466 99 I N 5.604 125.979 120.570 -0.325 0.000 2.389 99 I HA 0.230 4.400 4.170 -0.000 0.000 0.288 99 I C -0.660 175.474 176.117 0.028 0.000 0.999 99 I CA -0.395 60.859 61.300 -0.078 0.000 1.129 99 I CB 1.647 39.666 38.000 0.032 0.000 1.288 99 I HN 0.488 nan 8.210 nan 0.000 0.444 100 D N 6.250 126.691 120.400 0.067 0.000 2.472 100 D HA 0.114 4.754 4.640 -0.000 0.000 0.234 100 D C 0.750 177.116 176.300 0.111 0.000 1.088 100 D CA -0.089 53.967 54.000 0.094 0.000 0.882 100 D CB 1.068 41.938 40.800 0.118 0.000 1.037 100 D HN 0.519 nan 8.370 nan 0.000 0.520 101 E N 2.701 122.981 120.200 0.133 0.000 2.208 101 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 101 E C 1.484 178.129 176.600 0.075 0.000 0.988 101 E CA 0.512 56.992 56.400 0.133 0.000 0.828 101 E CB 0.428 30.220 29.700 0.154 0.000 0.763 101 E HN 0.414 nan 8.360 nan 0.000 0.478 102 K N 0.560 120.999 120.400 0.067 0.000 2.001 102 K HA -0.090 4.230 4.320 -0.000 0.000 0.208 102 K C 1.394 178.016 176.600 0.037 0.000 1.048 102 K CA 1.280 57.595 56.287 0.046 0.000 0.932 102 K CB 0.085 32.616 32.500 0.050 0.000 0.715 102 K HN 0.030 nan 8.250 nan 0.000 0.437 103 N N 1.112 119.840 118.700 0.047 0.000 2.322 103 N HA -0.012 4.728 4.740 -0.000 0.000 0.194 103 N C -0.836 174.692 175.510 0.030 0.000 1.126 103 N CA 0.187 53.259 53.050 0.037 0.000 0.845 103 N CB 0.580 39.096 38.487 0.048 0.000 0.976 103 N HN 0.091 nan 8.380 nan 0.000 0.475 104 K N 1.325 121.742 120.400 0.028 0.000 4.007 104 K HA -0.148 4.172 4.320 -0.000 0.000 0.279 104 K C -0.103 176.515 176.600 0.031 0.000 0.919 104 K CA 0.710 57.006 56.287 0.014 0.000 0.800 104 K CB -2.365 30.122 32.500 -0.022 0.000 1.572 104 K HN 0.453 nan 8.250 nan 0.000 0.443 105 T N -1.849 112.739 114.554 0.057 0.000 2.893 105 T HA 0.791 5.141 4.350 -0.000 0.000 0.293 105 T C 0.155 174.894 174.700 0.065 0.000 1.027 105 T CA -1.056 61.082 62.100 0.063 0.000 0.988 105 T CB 1.987 70.905 68.868 0.084 0.000 1.043 105 T HN 0.239 nan 8.240 nan 0.000 0.461 106 I N 2.624 123.224 120.570 0.051 0.000 2.382 106 I HA 0.368 4.538 4.170 -0.000 0.000 0.286 106 I C -0.204 175.936 176.117 0.039 0.000 1.002 106 I CA -0.855 60.462 61.300 0.028 0.000 1.135 106 I CB 2.052 40.066 38.000 0.023 0.000 1.288 106 I HN 0.659 nan 8.210 nan 0.000 0.448 107 T N 5.396 119.973 114.554 0.038 0.000 2.756 107 T HA 0.668 5.018 4.350 -0.000 0.000 0.290 107 T C -0.059 174.648 174.700 0.010 0.000 0.985 107 T CA -0.513 61.630 62.100 0.070 0.000 0.955 107 T CB 1.383 70.374 68.868 0.205 0.000 0.930 107 T HN 0.696 nan 8.240 nan 0.000 0.451 108 A N 3.869 126.698 122.820 0.015 0.000 2.365 108 A HA 0.856 5.176 4.320 -0.000 0.000 0.318 108 A C -0.654 176.938 177.584 0.013 0.000 1.091 108 A CA -0.825 51.212 52.037 0.001 0.000 0.763 108 A CB 0.808 19.807 19.000 -0.001 0.000 1.248 108 A HN 0.866 nan 8.150 nan 0.000 0.442 109 I N 2.627 123.215 120.570 0.029 0.000 2.411 109 I HA 0.279 4.449 4.170 -0.000 0.000 0.284 109 I C -0.961 175.205 176.117 0.081 0.000 1.012 109 I CA -0.695 60.627 61.300 0.035 0.000 1.119 109 I CB 1.820 39.875 38.000 0.092 0.000 1.261 109 I HN 0.482 nan 8.210 nan 0.000 0.448 110 N N 6.216 124.914 118.700 -0.004 0.000 2.446 110 N HA 0.448 5.188 4.740 -0.000 0.000 0.265 110 N C -0.804 174.686 175.510 -0.034 0.000 0.975 110 N CA -0.339 52.736 53.050 0.043 0.000 0.928 110 N CB 1.291 39.785 38.487 0.012 0.000 1.160 110 N HN 0.260 nan 8.380 nan 0.000 0.495 111 F N 2.599 122.540 119.950 -0.015 0.000 2.380 111 F HA 0.325 4.852 4.527 0.000 0.000 0.325 111 F C -0.638 175.152 175.800 -0.017 0.000 1.136 111 F CA -1.511 56.480 58.000 -0.014 0.000 1.171 111 F CB 0.764 39.756 39.000 -0.014 0.000 1.230 111 F HN 0.402 nan 8.300 nan 0.000 0.554 112 P HA 0.158 nan 4.420 nan 0.000 0.224 112 P C 0.242 177.572 177.300 0.050 0.000 1.157 112 P CA 1.114 64.241 63.100 0.045 0.000 0.799 112 P CB 0.359 32.067 31.700 0.014 0.000 0.809 113 G N 0.840 109.686 108.800 0.077 0.000 2.661 113 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.685 113 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.685 113 G C -3.123 171.782 174.900 0.008 0.000 1.298 113 G CA -0.636 44.484 45.100 0.034 0.000 0.855 113 G HN 0.112 nan 8.290 nan 0.000 0.560 114 P HA 0.369 nan 4.420 nan 0.000 0.277 114 P C -0.722 176.530 177.300 -0.079 0.000 1.240 114 P CA -0.309 62.765 63.100 -0.043 0.000 0.798 114 P CB 0.675 32.341 31.700 -0.057 0.000 0.979 115 D N 0.544 120.898 120.400 -0.076 0.000 2.417 115 D HA 0.156 4.796 4.640 -0.000 0.000 0.250 115 D C -0.149 176.054 176.300 -0.162 0.000 1.166 115 D CA 0.348 54.286 54.000 -0.102 0.000 0.881 115 D CB 0.225 40.982 40.800 -0.073 0.000 1.164 115 D HN -0.023 nan 8.370 nan 0.000 0.467 116 V N 2.842 122.614 119.914 -0.237 0.000 2.435 116 V HA 0.341 4.461 4.120 -0.000 0.000 0.290 116 V C 0.930 176.877 176.094 -0.245 0.000 1.030 116 V CA -0.765 61.320 62.300 -0.357 0.000 0.881 116 V CB 1.659 33.057 31.823 -0.709 0.000 0.983 116 V HN 0.700 nan 8.190 nan 0.000 0.445 117 T N 0.739 115.176 114.554 -0.195 0.000 2.788 117 T HA 0.338 4.688 4.350 -0.000 0.000 0.280 117 T C 0.028 174.655 174.700 -0.122 0.000 0.984 117 T CA -0.521 61.503 62.100 -0.127 0.000 0.972 117 T CB 1.124 69.939 68.868 -0.089 0.000 1.039 117 T HN 0.571 nan 8.240 nan 0.000 0.530 121 V N 2.142 122.128 119.914 0.120 0.000 2.407 121 V HA -0.180 3.940 4.120 -0.000 0.000 0.248 121 V C 2.047 178.311 176.094 0.284 0.000 1.055 121 V CA 1.829 64.296 62.300 0.278 0.000 1.049 121 V CB -0.462 31.428 31.823 0.112 0.000 0.662 121 V HN 0.190 nan 8.190 nan 0.000 0.455 122 N N -0.197 118.573 118.700 0.118 0.000 2.084 122 N HA -0.153 4.587 4.740 -0.000 0.000 0.190 122 N C 1.750 177.377 175.510 0.195 0.000 1.030 122 N CA 1.688 54.799 53.050 0.100 0.000 0.849 122 N CB -0.508 37.976 38.487 -0.005 0.000 1.012 122 N HN 0.659 nan 8.380 nan 0.000 0.423 123 H N -1.088 118.094 119.070 0.186 0.000 2.387 123 H HA -0.111 4.445 4.556 -0.000 0.000 0.299 123 H C 1.754 177.192 175.328 0.183 0.000 1.099 123 H CA 1.046 57.195 56.048 0.168 0.000 1.315 123 H CB -0.138 29.735 29.762 0.186 0.000 1.380 123 H HN 0.164 nan 8.280 nan 0.000 0.513 124 F N 1.383 121.499 119.950 0.277 0.000 2.102 124 F HA -0.194 4.333 4.527 -0.000 0.000 0.298 124 F C 1.995 177.868 175.800 0.121 0.000 1.105 124 F CA 1.205 59.289 58.000 0.140 0.000 1.239 124 F CB -0.367 38.667 39.000 0.057 0.000 0.991 124 F HN -0.008 nan 8.300 nan 0.000 0.474 125 L N -0.121 121.200 121.223 0.165 0.000 2.083 125 L HA -0.188 4.152 4.340 -0.000 0.000 0.209 125 L C 2.747 179.630 176.870 0.022 0.000 1.083 125 L CA 1.044 55.928 54.840 0.074 0.000 0.752 125 L CB -0.717 41.433 42.059 0.152 0.000 0.899 125 L HN 0.081 nan 8.230 nan 0.000 0.433 126 R N 0.634 121.162 120.500 0.045 0.000 2.075 126 R HA -0.107 4.233 4.340 -0.000 0.000 0.232 126 R C 2.345 178.626 176.300 -0.032 0.000 1.126 126 R CA 1.456 57.576 56.100 0.033 0.000 0.963 126 R CB -0.161 30.191 30.300 0.085 0.000 0.858 126 R HN 0.354 nan 8.270 nan 0.000 0.435 127 R N -1.125 119.324 120.500 -0.085 0.000 2.090 127 R HA -0.142 4.198 4.340 -0.000 0.000 0.228 127 R C 2.185 178.361 176.300 -0.207 0.000 1.110 127 R CA 1.251 57.267 56.100 -0.140 0.000 0.973 127 R CB -0.460 29.747 30.300 -0.155 0.000 0.869 127 R HN 0.245 nan 8.270 nan 0.000 0.440 128 Y N 2.224 122.242 120.300 -0.471 0.000 2.128 128 Y HA -0.172 4.378 4.550 -0.000 0.000 0.284 128 Y C 0.703 176.478 175.900 -0.209 0.000 1.154 128 Y CA 1.376 59.213 58.100 -0.437 0.000 1.149 128 Y CB -0.115 37.998 38.460 -0.578 0.000 0.976 128 Y HN -0.164 nan 8.280 nan 0.000 0.505 132 L N 2.283 123.338 121.223 -0.281 0.000 2.083 132 L HA -0.077 4.263 4.340 -0.000 0.000 0.209 132 L C 2.748 179.543 176.870 -0.126 0.000 1.083 132 L CA 1.945 56.636 54.840 -0.248 0.000 0.752 132 L CB -0.499 41.369 42.059 -0.318 0.000 0.899 132 L HN 0.461 nan 8.230 nan 0.000 0.433 133 S N -0.394 115.243 115.700 -0.105 0.000 2.453 133 S HA -0.128 4.342 4.470 -0.000 0.000 0.231 133 S C 2.082 176.651 174.600 -0.051 0.000 1.005 133 S CA 1.049 59.211 58.200 -0.063 0.000 0.949 133 S CB -0.315 62.852 63.200 -0.054 0.000 0.774 133 S HN 0.407 nan 8.310 nan 0.000 0.510 134 K N 1.122 121.484 120.400 -0.062 0.000 2.426 134 K HA 0.522 4.842 4.320 -0.000 0.000 0.193 134 K C 0.798 177.377 176.600 -0.035 0.000 1.028 134 K CA 0.681 56.939 56.287 -0.047 0.000 1.047 134 K CB -0.890 31.577 32.500 -0.054 0.000 0.821 134 K HN 0.913 nan 8.250 nan 0.000 0.513 135 V N -5.009 114.886 119.914 -0.032 0.000 3.001 135 V HA 0.787 4.907 4.120 -0.000 0.000 0.314 135 V C 0.415 176.529 176.094 0.033 0.000 1.099 135 V CA 0.139 62.438 62.300 -0.002 0.000 0.989 135 V CB 1.579 33.400 31.823 -0.004 0.000 1.040 135 V HN 0.234 nan 8.190 nan 0.000 0.434 136 D N 0.177 120.620 120.400 0.070 0.000 2.338 136 D HA 0.384 5.024 4.640 -0.000 0.000 0.208 136 D C 0.732 177.173 176.300 0.234 0.000 0.997 136 D CA 1.208 55.280 54.000 0.120 0.000 0.880 136 D CB 0.359 41.209 40.800 0.084 0.000 0.980 136 D HN 1.648 nan 8.370 nan 0.000 0.509 137 C N -2.428 117.022 119.300 0.250 0.000 3.239 137 C HA 0.826 5.286 4.460 -0.000 0.000 0.317 137 C C -0.879 174.282 174.990 0.284 0.000 1.310 137 C CA -0.988 58.247 59.018 0.362 0.000 1.371 137 C CB 1.304 29.399 27.740 0.591 0.000 1.714 137 C HN 0.493 nan 8.230 nan 0.000 0.473 138 V N 1.848 121.954 119.914 0.320 0.000 2.823 138 V HA 0.851 4.971 4.120 -0.000 0.000 0.312 138 V C -0.992 175.295 176.094 0.322 0.000 1.072 138 V CA -0.349 62.105 62.300 0.257 0.000 0.937 138 V CB 2.191 34.145 31.823 0.218 0.000 1.013 138 V HN 1.017 nan 8.190 nan 0.000 0.430 139 V N 7.477 127.532 119.914 0.235 0.000 2.407 139 V HA 0.547 4.667 4.120 -0.000 0.000 0.291 139 V C -0.430 175.769 176.094 0.175 0.000 1.018 139 V CA -0.336 62.091 62.300 0.211 0.000 0.842 139 V CB 1.496 33.381 31.823 0.103 0.000 0.996 139 V HN 0.701 nan 8.190 nan 0.000 0.426 140 I N 5.217 125.886 120.570 0.166 0.000 2.390 140 I HA 0.589 4.759 4.170 -0.000 0.000 0.283 140 I C 0.072 176.245 176.117 0.093 0.000 1.016 140 I CA 0.172 61.542 61.300 0.117 0.000 1.151 140 I CB 1.598 39.653 38.000 0.091 0.000 1.293 140 I HN 0.737 nan 8.210 nan 0.000 0.458 141 S N 3.865 119.609 115.700 0.074 0.000 2.588 141 S HA 0.985 5.455 4.470 -0.000 0.000 0.275 141 S C -0.219 174.403 174.600 0.038 0.000 1.130 141 S CA -0.290 57.946 58.200 0.060 0.000 0.855 141 S CB 2.052 65.293 63.200 0.070 0.000 1.116 141 S HN 1.274 nan 8.310 nan 0.000 0.472 142 G N 1.318 110.133 108.800 0.025 0.000 2.685 142 G HA2 0.155 4.115 3.960 -0.000 0.000 0.387 142 G HA3 0.155 4.115 3.960 -0.000 0.000 0.387 142 G C -0.106 174.795 174.900 0.002 0.000 1.324 142 G CA -0.326 44.782 45.100 0.013 0.000 0.878 142 G HN 2.162 nan 8.290 nan 0.000 0.527 143 S N -0.681 115.018 115.700 -0.002 0.000 2.608 143 S HA 0.668 5.138 4.470 -0.000 0.000 0.261 143 S C 0.434 175.029 174.600 -0.007 0.000 1.314 143 S CA -0.457 57.737 58.200 -0.009 0.000 0.992 143 S CB 1.113 64.308 63.200 -0.009 0.000 0.935 143 S HN 0.983 nan 8.310 nan 0.000 0.564 144 I N 2.512 123.074 120.570 -0.013 0.000 2.437 144 I HA 0.484 4.654 4.170 -0.000 0.000 0.298 144 I C -1.993 174.116 176.117 -0.014 0.000 0.984 144 I CA -2.746 58.546 61.300 -0.013 0.000 1.214 144 I CB 0.853 38.839 38.000 -0.023 0.000 1.365 144 I HN 0.570 nan 8.210 nan 0.000 0.469 145 P HA 0.335 nan 4.420 nan 0.000 0.276 145 P C -2.784 174.478 177.300 -0.063 0.000 1.244 145 P CA -1.770 61.308 63.100 -0.037 0.000 0.801 145 P CB -0.213 31.452 31.700 -0.057 0.000 1.006 146 P HA 0.064 nan 4.420 nan 0.000 0.266 146 P C 1.054 178.302 177.300 -0.087 0.000 1.195 146 P CA 1.241 64.305 63.100 -0.059 0.000 0.768 146 P CB -0.167 31.506 31.700 -0.045 0.000 0.838 147 G N 0.495 109.250 108.800 -0.074 0.000 2.195 147 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.246 147 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.246 147 G C -0.070 174.775 174.900 -0.091 0.000 0.984 147 G CA -0.135 44.914 45.100 -0.084 0.000 0.633 147 G HN 0.545 nan 8.290 nan 0.000 0.525 148 V N 1.952 121.813 119.914 -0.089 0.000 2.427 148 V HA 0.440 4.560 4.120 -0.000 0.000 0.286 148 V C 0.693 176.760 176.094 -0.044 0.000 1.034 148 V CA -1.070 61.186 62.300 -0.074 0.000 0.893 148 V CB 1.702 33.482 31.823 -0.071 0.000 0.982 148 V HN 0.417 nan 8.190 nan 0.000 0.452 149 N N 3.456 122.137 118.700 -0.031 0.000 2.483 149 N HA 0.029 4.769 4.740 -0.000 0.000 0.264 149 N C 1.040 176.539 175.510 -0.019 0.000 1.197 149 N CA 0.109 53.146 53.050 -0.022 0.000 0.927 149 N CB 1.044 39.522 38.487 -0.015 0.000 1.065 149 N HN 0.708 nan 8.380 nan 0.000 0.461 150 E N 2.187 122.376 120.200 -0.017 0.000 2.333 150 E HA -0.120 4.230 4.350 -0.000 0.000 0.198 150 E C 1.411 178.004 176.600 -0.012 0.000 1.007 150 E CA 0.659 57.050 56.400 -0.015 0.000 0.845 150 E CB 0.003 29.696 29.700 -0.011 0.000 0.766 150 E HN 0.768 nan 8.360 nan 0.000 0.507 151 G N 1.483 110.276 108.800 -0.012 0.000 2.509 151 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.218 151 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.218 151 G C 1.511 176.398 174.900 -0.022 0.000 1.124 151 G CA -0.111 44.980 45.100 -0.015 0.000 0.776 151 G HN 0.226 nan 8.290 nan 0.000 0.547 152 I N 0.294 120.852 120.570 -0.020 0.000 2.208 152 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 152 I C 2.545 178.635 176.117 -0.045 0.000 1.097 152 I CA 1.073 62.360 61.300 -0.022 0.000 1.363 152 I CB -0.093 37.898 38.000 -0.015 0.000 1.051 152 I HN 0.224 nan 8.210 nan 0.000 0.413 153 C N 0.813 120.085 119.300 -0.045 0.000 2.413 153 C HA -0.170 4.290 4.460 -0.000 0.000 0.277 153 C C 2.622 177.574 174.990 -0.063 0.000 1.265 153 C CA 1.227 60.214 59.018 -0.052 0.000 1.752 153 C CB -1.808 25.914 27.740 -0.029 0.000 1.998 153 C HN 0.638 nan 8.230 nan 0.000 0.489 154 N N 1.125 119.787 118.700 -0.063 0.000 2.084 154 N HA -0.151 4.589 4.740 -0.000 0.000 0.190 154 N C 1.977 177.435 175.510 -0.086 0.000 1.030 154 N CA 1.865 54.859 53.050 -0.094 0.000 0.849 154 N CB -0.269 38.166 38.487 -0.086 0.000 1.012 154 N HN 0.536 nan 8.380 nan 0.000 0.423 155 E N 0.824 120.989 120.200 -0.059 0.000 2.110 155 E HA -0.055 4.295 4.350 -0.000 0.000 0.193 155 E C 2.402 178.985 176.600 -0.029 0.000 0.988 155 E CA 0.764 57.142 56.400 -0.036 0.000 0.804 155 E CB -0.406 29.286 29.700 -0.013 0.000 0.745 155 E HN 0.495 nan 8.360 nan 0.000 0.458 156 L N -0.336 120.837 121.223 -0.084 0.000 2.056 156 L HA -0.105 4.235 4.340 -0.000 0.000 0.207 156 L C 2.686 179.586 176.870 0.050 0.000 1.078 156 L CA 1.177 55.924 54.840 -0.155 0.000 0.749 156 L CB -0.391 41.481 42.059 -0.312 0.000 0.901 156 L HN 0.217 nan 8.230 nan 0.000 0.433 157 V N -0.353 119.554 119.914 -0.010 0.000 2.358 157 V HA -0.253 3.867 4.120 -0.000 0.000 0.246 157 V C 2.664 178.741 176.094 -0.027 0.000 1.047 157 V CA 1.599 63.886 62.300 -0.020 0.000 1.035 157 V CB -0.608 31.148 31.823 -0.111 0.000 0.658 157 V HN 0.418 nan 8.190 nan 0.000 0.452 158 R N -0.239 120.230 120.500 -0.050 0.000 2.062 158 R HA -0.110 4.230 4.340 -0.000 0.000 0.231 158 R C 2.354 178.657 176.300 0.005 0.000 1.136 158 R CA 1.602 57.666 56.100 -0.059 0.000 0.948 158 R CB -0.339 29.916 30.300 -0.075 0.000 0.845 158 R HN 0.421 nan 8.270 nan 0.000 0.430 159 L N 0.317 121.582 121.223 0.069 0.000 2.012 159 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 159 L C 2.749 179.669 176.870 0.083 0.000 1.073 159 L CA 1.571 56.476 54.840 0.107 0.000 0.748 159 L CB -0.594 41.605 42.059 0.234 0.000 0.891 159 L HN 0.303 nan 8.230 nan 0.000 0.431 160 A N -0.243 122.655 122.820 0.130 0.000 1.883 160 A HA -0.255 4.065 4.320 -0.000 0.000 0.217 160 A C 2.373 179.974 177.584 0.028 0.000 1.186 160 A CA 1.958 54.036 52.037 0.069 0.000 0.624 160 A CB -0.472 18.605 19.000 0.130 0.000 0.822 160 A HN 0.233 nan 8.150 nan 0.000 0.444 161 R N -0.121 120.385 120.500 0.011 0.000 2.073 161 R HA -0.002 4.338 4.340 -0.000 0.000 0.229 161 R C 1.965 178.263 176.300 -0.003 0.000 1.120 161 R CA 1.637 57.730 56.100 -0.013 0.000 0.967 161 R CB -0.581 29.688 30.300 -0.051 0.000 0.862 161 R HN 0.715 nan 8.270 nan 0.000 0.436 162 E N -0.635 119.562 120.200 -0.005 0.000 2.209 162 E HA -0.186 4.164 4.350 -0.000 0.000 0.196 162 E C 1.372 177.975 176.600 0.006 0.000 0.993 162 E CA 0.977 57.377 56.400 -0.001 0.000 0.819 162 E CB -0.017 29.681 29.700 -0.003 0.000 0.745 162 E HN 0.098 nan 8.360 nan 0.000 0.477 163 R N -0.812 119.693 120.500 0.007 0.000 2.388 163 R HA 0.080 4.420 4.340 -0.000 0.000 0.247 163 R C 0.625 176.939 176.300 0.023 0.000 0.931 163 R CA 0.501 56.605 56.100 0.006 0.000 1.082 163 R CB 0.434 30.726 30.300 -0.013 0.000 1.135 163 R HN 0.219 nan 8.270 nan 0.000 0.525 164 G N 0.543 109.365 108.800 0.036 0.000 2.168 164 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.257 164 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.257 164 G C 0.014 174.974 174.900 0.100 0.000 0.997 164 G CA 0.417 45.556 45.100 0.065 0.000 0.708 164 G HN 0.181 nan 8.290 nan 0.000 0.520 165 V N 0.703 120.667 119.914 0.084 0.000 2.498 165 V HA 0.519 4.639 4.120 -0.000 0.000 0.279 165 V C 0.703 176.893 176.094 0.160 0.000 1.048 165 V CA -0.716 61.662 62.300 0.129 0.000 0.967 165 V CB 1.198 33.068 31.823 0.078 0.000 0.988 165 V HN 0.310 nan 8.190 nan 0.000 0.473 166 F N 5.356 125.357 119.950 0.084 0.000 2.484 166 F HA 0.432 4.959 4.527 -0.000 0.000 0.360 166 F C 0.100 175.894 175.800 -0.010 0.000 1.101 166 F CA 0.247 58.247 58.000 -0.000 0.000 1.251 166 F CB 0.879 39.871 39.000 -0.013 0.000 1.132 166 F HN 0.234 nan 8.300 nan 0.000 0.570 167 V N 7.112 126.764 119.914 -0.436 0.000 2.487 167 V HA 0.337 4.457 4.120 -0.000 0.000 0.298 167 V C -0.791 175.118 176.094 -0.310 0.000 1.028 167 V CA -0.733 61.465 62.300 -0.170 0.000 0.860 167 V CB 1.407 33.147 31.823 -0.139 0.000 0.991 167 V HN 0.506 nan 8.190 nan 0.000 0.427 168 F N 3.797 123.752 119.950 0.009 0.000 2.436 168 F HA 0.709 5.236 4.527 0.000 0.000 0.340 168 F C 0.083 175.913 175.800 0.050 0.000 1.113 168 F CA -0.759 57.269 58.000 0.047 0.000 1.022 168 F CB 1.921 40.995 39.000 0.123 0.000 1.128 168 F HN 0.146 nan 8.300 nan 0.000 0.466 169 V N 2.452 122.488 119.914 0.203 0.000 2.588 169 V HA 0.392 4.512 4.120 -0.000 0.000 0.304 169 V C -0.767 175.416 176.094 0.148 0.000 1.042 169 V CA -0.910 61.483 62.300 0.155 0.000 0.877 169 V CB 1.960 33.849 31.823 0.108 0.000 0.996 169 V HN 0.764 nan 8.190 nan 0.000 0.425 170 E N 4.111 124.381 120.200 0.117 0.000 2.267 170 E HA 0.578 4.928 4.350 -0.000 0.000 0.248 170 E C -1.083 175.547 176.600 0.050 0.000 0.899 170 E CA -0.354 56.094 56.400 0.080 0.000 0.764 170 E CB 1.176 30.917 29.700 0.068 0.000 1.227 170 E HN 0.768 nan 8.360 nan 0.000 0.421 171 Q N 1.232 121.054 119.800 0.036 0.000 2.511 171 Q HA 0.278 4.618 4.340 -0.000 0.000 0.289 171 Q C -0.660 175.307 176.000 -0.055 0.000 1.021 171 Q CA -1.017 54.786 55.803 0.000 0.000 0.785 171 Q CB 2.050 30.797 28.738 0.014 0.000 1.472 171 Q HN 0.671 nan 8.270 nan 0.000 0.411 172 T N -2.379 112.118 114.554 -0.094 0.000 2.856 172 T HA 0.134 4.484 4.350 -0.000 0.000 0.306 172 T C -1.986 172.532 174.700 -0.304 0.000 1.062 172 T CA -1.133 60.859 62.100 -0.180 0.000 1.083 172 T CB 0.403 69.180 68.868 -0.151 0.000 0.984 172 T HN 0.234 nan 8.240 nan 0.000 0.542 173 P HA -0.116 nan 4.420 nan 0.000 0.215 173 P C 1.755 178.776 177.300 -0.465 0.000 1.157 173 P CA 1.091 63.557 63.100 -1.056 0.000 0.874 173 P CB 0.022 31.058 31.700 -1.107 0.000 0.790 174 R N -0.331 120.017 120.500 -0.254 0.000 2.083 174 R HA -0.115 4.225 4.340 -0.000 0.000 0.237 174 R C 2.289 178.565 176.300 -0.041 0.000 1.137 174 R CA 1.476 57.518 56.100 -0.097 0.000 0.951 174 R CB -0.988 29.267 30.300 -0.075 0.000 0.851 174 R HN 0.135 nan 8.270 nan 0.000 0.434 175 L N 0.171 121.361 121.223 -0.055 0.000 2.093 175 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 175 L C 2.359 179.260 176.870 0.051 0.000 1.085 175 L CA 1.009 55.844 54.840 -0.008 0.000 0.755 175 L CB -0.437 41.611 42.059 -0.019 0.000 0.904 175 L HN 0.282 nan 8.230 nan 0.000 0.435 176 L N -0.352 120.911 121.223 0.066 0.000 2.093 176 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 176 L C 2.510 179.629 176.870 0.416 0.000 1.085 176 L CA 0.925 55.925 54.840 0.267 0.000 0.755 176 L CB -0.364 41.897 42.059 0.336 0.000 0.904 176 L HN 0.237 nan 8.230 nan 0.000 0.435 177 E N 0.098 120.506 120.200 0.348 0.000 2.114 177 E HA -0.283 4.067 4.350 -0.000 0.000 0.199 177 E C 2.219 178.951 176.600 0.220 0.000 1.008 177 E CA 1.390 57.980 56.400 0.317 0.000 0.810 177 E CB 0.050 29.879 29.700 0.216 0.000 0.739 177 E HN 0.076 nan 8.360 nan 0.000 0.456 178 R N -0.078 120.508 120.500 0.143 0.000 2.090 178 R HA 0.064 4.404 4.340 -0.000 0.000 0.228 178 R C 2.100 178.432 176.300 0.052 0.000 1.110 178 R CA 0.957 57.104 56.100 0.077 0.000 0.973 178 R CB -0.403 29.921 30.300 0.040 0.000 0.869 178 R HN 0.290 nan 8.270 nan 0.000 0.440 179 I N -0.979 119.633 120.570 0.070 0.000 2.202 179 I HA -0.268 3.902 4.170 -0.000 0.000 0.242 179 I C 1.254 177.304 176.117 -0.111 0.000 1.091 179 I CA 1.226 62.498 61.300 -0.047 0.000 1.368 179 I CB -0.204 37.765 38.000 -0.052 0.000 1.058 179 I HN 0.127 nan 8.210 nan 0.000 0.410 180 Y N 1.149 121.534 120.300 0.142 0.000 2.616 180 Y HA -0.092 4.458 4.550 -0.000 0.000 0.296 180 Y C 2.238 178.284 175.900 0.244 0.000 1.154 180 Y CA 0.501 58.782 58.100 0.301 0.000 1.325 180 Y CB -0.417 38.190 38.460 0.245 0.000 1.007 180 Y HN 0.221 nan 8.280 nan 0.000 0.542 181 E N 0.111 120.418 120.200 0.178 0.000 2.007 181 E HA -0.113 4.237 4.350 -0.000 0.000 0.194 181 E C 1.588 178.171 176.600 -0.027 0.000 0.999 181 E CA 0.802 57.254 56.400 0.087 0.000 0.811 181 E CB -0.490 29.232 29.700 0.038 0.000 0.762 181 E HN 0.387 nan 8.360 nan 0.000 0.450 182 G N 1.075 109.767 108.800 -0.180 0.000 2.606 182 G HA2 0.049 4.009 3.960 -0.000 0.000 0.252 182 G HA3 0.049 4.009 3.960 -0.000 0.000 0.252 182 G C -1.745 172.855 174.900 -0.498 0.000 1.206 182 G CA -0.866 44.077 45.100 -0.262 0.000 0.861 182 G HN 0.022 nan 8.290 nan 0.000 0.561 183 P HA -0.050 nan 4.420 nan 0.000 0.219 183 P C 0.384 177.386 177.300 -0.497 0.000 1.146 183 P CA 1.188 64.104 63.100 -0.306 0.000 0.808 183 P CB 0.380 31.992 31.700 -0.147 0.000 0.779 184 E N -0.762 119.070 120.200 -0.614 0.000 2.222 184 E HA 0.530 4.880 4.350 -0.000 0.000 0.267 184 E C -0.548 175.506 176.600 -0.910 0.000 0.963 184 E CA -0.643 55.433 56.400 -0.540 0.000 0.837 184 E CB 1.197 30.747 29.700 -0.250 0.000 1.183 184 E HN -0.016 nan 8.360 nan 0.000 0.403 185 F N 0.060 119.888 119.950 -0.202 0.000 2.599 185 F HA 0.363 4.890 4.527 0.000 0.000 0.311 185 F C -2.140 173.487 175.800 -0.287 0.000 1.076 185 F CA -2.278 55.528 58.000 -0.323 0.000 0.937 185 F CB 1.546 40.378 39.000 -0.280 0.000 1.282 185 F HN 0.097 nan 8.300 nan 0.000 0.460 186 P HA 0.175 nan 4.420 nan 0.000 0.269 186 P C -0.309 176.851 177.300 -0.234 0.000 1.209 186 P CA 0.139 63.141 63.100 -0.164 0.000 0.776 186 P CB 0.737 32.387 31.700 -0.083 0.000 0.876 187 N N 0.290 118.698 118.700 -0.487 0.000 2.171 187 N HA -0.020 4.720 4.740 -0.000 0.000 0.184 187 N C -0.168 175.019 175.510 -0.539 0.000 1.021 187 N CA 0.909 53.543 53.050 -0.694 0.000 0.854 187 N CB 0.022 37.520 38.487 -1.647 0.000 0.994 187 N HN 0.148 nan 8.380 nan 0.000 0.426 188 V N 0.847 120.460 119.914 -0.501 0.000 2.483 188 V HA 0.409 4.529 4.120 -0.000 0.000 0.297 188 V C -0.892 175.169 176.094 -0.055 0.000 1.027 188 V CA -0.874 61.270 62.300 -0.260 0.000 0.855 188 V CB 2.054 33.711 31.823 -0.277 0.000 0.995 188 V HN -0.171 nan 8.190 nan 0.000 0.424 189 V N 5.308 125.235 119.914 0.022 0.000 2.555 189 V HA 0.718 4.838 4.120 -0.000 0.000 0.302 189 V C -0.443 175.706 176.094 0.091 0.000 1.038 189 V CA -0.560 61.805 62.300 0.107 0.000 0.887 189 V CB 1.886 33.829 31.823 0.200 0.000 0.991 189 V HN 0.939 nan 8.190 nan 0.000 0.434 190 K N 7.664 128.121 120.400 0.096 0.000 2.626 190 K HA 0.577 4.897 4.320 -0.000 0.000 0.223 190 K C -2.889 173.740 176.600 0.049 0.000 0.992 190 K CA -1.681 54.632 56.287 0.042 0.000 1.024 190 K CB 1.836 34.330 32.500 -0.010 0.000 1.225 190 K HN 0.439 nan 8.250 nan 0.000 0.498 191 P HA 0.023 nan 4.420 nan 0.000 0.271 191 P C -1.033 176.272 177.300 0.009 0.000 1.216 191 P CA -0.224 62.910 63.100 0.058 0.000 0.776 191 P CB 0.651 32.432 31.700 0.134 0.000 0.881 192 D N 2.464 122.846 120.400 -0.031 0.000 2.380 192 D HA 0.125 4.765 4.640 -0.000 0.000 0.230 192 D C 0.383 176.643 176.300 -0.065 0.000 1.154 192 D CA -0.020 53.958 54.000 -0.038 0.000 0.859 192 D CB 0.038 40.814 40.800 -0.040 0.000 1.045 192 D HN 0.224 nan 8.370 nan 0.000 0.495 193 L N 2.793 124.001 121.223 -0.025 0.000 2.640 193 L HA 0.267 4.607 4.340 -0.000 0.000 0.230 193 L C 1.213 178.066 176.870 -0.028 0.000 1.123 193 L CA -0.336 54.489 54.840 -0.025 0.000 0.900 193 L CB 0.014 42.115 42.059 0.069 0.000 1.146 193 L HN 0.149 nan 8.230 nan 0.000 0.484 194 R N 1.020 121.504 120.500 -0.027 0.000 2.486 194 R HA 0.099 4.439 4.340 -0.000 0.000 0.303 194 R C 1.196 177.464 176.300 -0.053 0.000 0.958 194 R CA 1.011 57.097 56.100 -0.025 0.000 1.077 194 R CB 0.016 30.305 30.300 -0.019 0.000 0.921 194 R HN 0.329 nan 8.270 nan 0.000 0.406 195 G N 2.640 111.417 108.800 -0.040 0.000 2.160 195 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.251 195 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.251 195 G C -0.116 174.689 174.900 -0.159 0.000 1.008 195 G CA 0.365 45.433 45.100 -0.053 0.000 0.724 195 G HN 0.672 nan 8.290 nan 0.000 0.514 196 N N 0.443 119.042 118.700 -0.169 0.000 2.488 196 N HA 0.480 5.220 4.740 -0.000 0.000 0.274 196 N C 1.430 176.809 175.510 -0.217 0.000 1.111 196 N CA 0.125 52.996 53.050 -0.300 0.000 0.974 196 N CB 0.262 38.631 38.487 -0.196 0.000 1.089 196 N HN 0.469 nan 8.380 nan 0.000 0.465 197 H N 1.356 120.418 119.070 -0.014 0.000 3.058 197 H HA 0.373 4.929 4.556 -0.000 0.000 0.258 197 H C 0.029 175.353 175.328 -0.007 0.000 1.015 197 H CA -0.459 55.586 56.048 -0.005 0.000 1.210 197 H CB 0.180 29.939 29.762 -0.005 0.000 1.481 197 H HN 0.405 nan 8.280 nan 0.000 0.492 198 A N 2.331 125.195 122.820 0.073 0.000 2.304 198 A HA 0.361 4.681 4.320 -0.000 0.000 0.271 198 A C 0.817 178.430 177.584 0.049 0.000 1.091 198 A CA 0.053 52.145 52.037 0.091 0.000 0.812 198 A CB 0.469 19.503 19.000 0.057 0.000 1.056 198 A HN 0.527 nan 8.150 nan 0.000 0.489 199 S N 0.371 116.108 115.700 0.061 0.000 2.579 199 S HA 0.511 4.981 4.470 -0.000 0.000 0.275 199 S C -0.604 174.083 174.600 0.145 0.000 1.345 199 S CA -0.014 58.225 58.200 0.066 0.000 1.031 199 S CB 0.434 63.657 63.200 0.038 0.000 0.892 199 S HN 1.106 nan 8.310 nan 0.000 0.529 200 F N 3.561 123.463 119.950 -0.079 0.000 2.562 200 F HA 0.461 4.988 4.527 0.000 0.000 0.319 200 F C 0.151 175.891 175.800 -0.101 0.000 1.154 200 F CA -2.103 55.845 58.000 -0.087 0.000 0.931 200 F CB 0.309 39.245 39.000 -0.108 0.000 1.198 200 F HN 0.723 nan 8.300 nan 0.000 0.444 201 L N 6.522 127.653 121.223 -0.153 0.000 3.781 201 L HA -0.282 4.058 4.340 -0.000 0.000 0.426 201 L C 1.150 177.908 176.870 -0.187 0.000 1.197 201 L CA 1.043 55.712 54.840 -0.285 0.000 0.907 201 L CB -1.794 39.899 42.059 -0.610 0.000 1.812 201 L HN 1.214 nan 8.230 nan 0.000 0.956 202 G N -1.978 106.769 108.800 -0.088 0.000 2.179 202 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.260 202 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.260 202 G C 0.111 174.964 174.900 -0.078 0.000 0.977 202 G CA 0.056 45.114 45.100 -0.070 0.000 0.641 202 G HN 0.354 nan 8.290 nan 0.000 0.533 203 V N 0.973 120.826 119.914 -0.101 0.000 2.398 203 V HA 0.549 4.669 4.120 -0.000 0.000 0.286 203 V C -0.187 175.866 176.094 -0.069 0.000 1.026 203 V CA -0.570 61.666 62.300 -0.108 0.000 0.868 203 V CB 1.802 33.521 31.823 -0.175 0.000 0.982 203 V HN 0.305 nan 8.190 nan 0.000 0.443 204 D N 4.438 124.803 120.400 -0.058 0.000 2.347 204 D HA 0.323 4.963 4.640 -0.000 0.000 0.235 204 D C -0.152 176.105 176.300 -0.072 0.000 1.149 204 D CA -0.204 53.773 54.000 -0.038 0.000 0.850 204 D CB 0.881 41.674 40.800 -0.012 0.000 1.061 204 D HN 0.449 nan 8.370 nan 0.000 0.487 205 L N 4.810 125.965 121.223 -0.113 0.000 2.401 205 L HA 0.230 4.570 4.340 -0.000 0.000 0.283 205 L C 1.099 177.958 176.870 -0.018 0.000 1.151 205 L CA -0.030 54.664 54.840 -0.244 0.000 0.942 205 L CB 0.296 42.071 42.059 -0.473 0.000 1.283 205 L HN 0.333 nan 8.230 nan 0.000 0.442 206 K N 0.282 120.728 120.400 0.077 0.000 2.529 206 K HA 0.129 4.449 4.320 -0.000 0.000 0.215 206 K C 0.237 176.991 176.600 0.257 0.000 1.286 206 K CA 0.226 56.615 56.287 0.170 0.000 0.997 206 K CB 1.094 33.652 32.500 0.097 0.000 1.063 206 K HN 0.613 nan 8.250 nan 0.000 0.590 207 T N -3.252 111.473 114.554 0.286 0.000 2.903 207 T HA 0.265 4.615 4.350 -0.000 0.000 0.299 207 T C 0.542 175.482 174.700 0.401 0.000 1.093 207 T CA -0.803 61.483 62.100 0.310 0.000 1.002 207 T CB 0.833 69.808 68.868 0.178 0.000 1.127 207 T HN -0.051 nan 8.240 nan 0.000 0.488 208 F N 1.726 121.778 119.950 0.170 0.000 2.111 208 F HA -0.160 4.367 4.527 -0.000 0.000 0.300 208 F C 1.792 177.568 175.800 -0.041 0.000 1.088 208 F CA 2.326 60.250 58.000 -0.126 0.000 1.243 208 F CB -0.474 38.375 39.000 -0.250 0.000 0.996 208 F HN 0.821 nan 8.300 nan 0.000 0.483 209 D N -0.175 120.216 120.400 -0.015 0.000 2.178 209 D HA -0.171 4.469 4.640 -0.000 0.000 0.201 209 D C 1.877 178.094 176.300 -0.139 0.000 0.980 209 D CA 1.510 55.435 54.000 -0.125 0.000 0.842 209 D CB -0.204 40.584 40.800 -0.020 0.000 0.948 209 D HN 0.323 nan 8.370 nan 0.000 0.472 210 D N -0.632 119.735 120.400 -0.055 0.000 2.097 210 D HA -0.179 4.461 4.640 -0.000 0.000 0.195 210 D C 1.833 178.019 176.300 -0.189 0.000 0.989 210 D CA 0.926 54.858 54.000 -0.114 0.000 0.827 210 D CB -0.461 40.275 40.800 -0.106 0.000 0.966 210 D HN 0.395 nan 8.370 nan 0.000 0.456 211 Y N 0.986 121.172 120.300 -0.191 0.000 2.274 211 Y HA -0.143 4.407 4.550 -0.000 0.000 0.290 211 Y C 2.557 178.262 175.900 -0.325 0.000 1.145 211 Y CA 0.426 58.402 58.100 -0.207 0.000 1.203 211 Y CB -0.473 37.871 38.460 -0.192 0.000 0.984 211 Y HN -0.165 nan 8.280 nan 0.000 0.533 212 V N -0.783 118.921 119.914 -0.351 0.000 2.323 212 V HA -0.268 3.852 4.120 -0.000 0.000 0.244 212 V C 2.281 178.231 176.094 -0.240 0.000 1.041 212 V CA 1.885 63.959 62.300 -0.377 0.000 1.025 212 V CB -0.687 30.823 31.823 -0.521 0.000 0.656 212 V HN 0.186 nan 8.190 nan 0.000 0.451 213 K N -0.296 119.975 120.400 -0.215 0.000 2.103 213 K HA -0.144 4.176 4.320 -0.000 0.000 0.207 213 K C 2.059 178.534 176.600 -0.208 0.000 1.048 213 K CA 1.584 57.760 56.287 -0.186 0.000 0.930 213 K CB -0.839 31.564 32.500 -0.162 0.000 0.716 213 K HN 0.466 nan 8.250 nan 0.000 0.444 214 L N 0.545 121.634 121.223 -0.223 0.000 2.056 214 L HA 0.024 4.364 4.340 -0.000 0.000 0.207 214 L C 2.332 179.061 176.870 -0.235 0.000 1.078 214 L CA 2.233 56.912 54.840 -0.267 0.000 0.749 214 L CB -0.941 40.967 42.059 -0.252 0.000 0.901 214 L HN 0.240 nan 8.230 nan 0.000 0.433 215 A N -0.790 121.933 122.820 -0.162 0.000 1.940 215 A HA -0.241 4.079 4.320 -0.000 0.000 0.219 215 A C 2.174 179.673 177.584 -0.143 0.000 1.176 215 A CA 1.975 53.939 52.037 -0.122 0.000 0.631 215 A CB -0.622 18.331 19.000 -0.079 0.000 0.814 215 A HN 0.637 nan 8.150 nan 0.000 0.446 216 E N -0.267 119.838 120.200 -0.158 0.000 2.072 216 E HA -0.145 4.205 4.350 -0.000 0.000 0.190 216 E C 2.050 178.546 176.600 -0.173 0.000 0.982 216 E CA 1.072 57.384 56.400 -0.147 0.000 0.803 216 E CB -0.134 29.481 29.700 -0.141 0.000 0.755 216 E HN 0.549 nan 8.360 nan 0.000 0.453 217 K N 0.690 120.960 120.400 -0.218 0.000 2.063 217 K HA -0.134 4.186 4.320 -0.000 0.000 0.208 217 K C 2.254 178.669 176.600 -0.307 0.000 1.048 217 K CA 0.981 57.112 56.287 -0.259 0.000 0.928 217 K CB -0.206 32.105 32.500 -0.314 0.000 0.713 217 K HN 0.146 nan 8.250 nan 0.000 0.442 218 L N 0.421 121.434 121.223 -0.350 0.000 2.141 218 L HA -0.126 4.214 4.340 -0.000 0.000 0.209 218 L C 2.432 179.188 176.870 -0.191 0.000 1.094 218 L CA 0.910 55.528 54.840 -0.370 0.000 0.763 218 L CB -0.450 41.407 42.059 -0.336 0.000 0.908 218 L HN 0.163 nan 8.230 nan 0.000 0.437 219 A N -0.552 122.170 122.820 -0.164 0.000 2.167 219 A HA -0.111 4.209 4.320 -0.000 0.000 0.214 219 A C 2.074 179.579 177.584 -0.132 0.000 1.151 219 A CA 0.735 52.696 52.037 -0.127 0.000 0.735 219 A CB -0.262 18.681 19.000 -0.096 0.000 0.802 219 A HN 0.406 nan 8.150 nan 0.000 0.467 220 E N -0.070 120.035 120.200 -0.158 0.000 2.077 220 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 220 E C 1.642 178.117 176.600 -0.208 0.000 0.989 220 E CA 1.448 57.751 56.400 -0.163 0.000 0.800 220 E CB -0.031 29.565 29.700 -0.173 0.000 0.746 220 E HN 0.613 nan 8.360 nan 0.000 0.452 221 K N -0.551 119.686 120.400 -0.271 0.000 2.370 221 K HA 0.189 4.509 4.320 -0.000 0.000 0.194 221 K C 0.317 176.771 176.600 -0.244 0.000 1.070 221 K CA 0.005 56.011 56.287 -0.469 0.000 0.998 221 K CB 1.091 32.960 32.500 -1.052 0.000 0.911 221 K HN -0.153 nan 8.250 nan 0.000 0.533 222 S N 0.935 116.575 115.700 -0.101 0.000 2.578 222 S HA 0.188 4.658 4.470 -0.000 0.000 0.301 222 S C 0.522 175.019 174.600 -0.172 0.000 1.091 222 S CA -0.703 57.443 58.200 -0.090 0.000 1.032 222 S CB 1.896 65.096 63.200 0.001 0.000 1.064 222 S HN 0.105 nan 8.310 nan 0.000 0.508 223 Q N 0.203 119.842 119.800 -0.268 0.000 2.172 223 Q HA 0.113 4.453 4.340 -0.000 0.000 0.200 223 Q C 0.141 175.787 176.000 -0.590 0.000 0.964 223 Q CA 0.766 56.327 55.803 -0.402 0.000 0.855 223 Q CB 0.227 28.672 28.738 -0.487 0.000 0.918 223 Q HN 0.362 nan 8.270 nan 0.000 0.444 224 V N 0.438 120.041 119.914 -0.519 0.000 2.851 224 V HA 0.380 4.500 4.120 -0.000 0.000 0.307 224 V C -1.552 174.452 176.094 -0.148 0.000 1.129 224 V CA -0.592 61.495 62.300 -0.355 0.000 0.932 224 V CB 2.352 33.902 31.823 -0.456 0.000 1.024 224 V HN 0.220 nan 8.190 nan 0.000 0.426 225 S N 5.231 120.894 115.700 -0.063 0.000 2.500 225 S HA 0.876 5.346 4.470 -0.000 0.000 0.301 225 S C -1.117 173.501 174.600 0.029 0.000 1.092 225 S CA -0.710 57.480 58.200 -0.016 0.000 1.030 225 S CB 1.805 64.979 63.200 -0.043 0.000 1.031 225 S HN 0.868 nan 8.310 nan 0.000 0.483 226 V N 3.056 122.991 119.914 0.036 0.000 2.376 226 V HA 0.529 4.649 4.120 -0.000 0.000 0.287 226 V C -0.740 175.367 176.094 0.022 0.000 1.015 226 V CA -0.601 61.721 62.300 0.036 0.000 0.834 226 V CB 1.331 33.145 31.823 -0.015 0.000 1.001 226 V HN 0.854 nan 8.190 nan 0.000 0.428 227 V N 3.426 123.381 119.914 0.068 0.000 2.487 227 V HA 0.457 4.577 4.120 -0.000 0.000 0.298 227 V C 0.300 176.494 176.094 0.168 0.000 1.028 227 V CA -0.367 62.005 62.300 0.119 0.000 0.860 227 V CB 2.239 34.147 31.823 0.141 0.000 0.991 227 V HN 0.845 nan 8.190 nan 0.000 0.427 228 S N 3.566 119.371 115.700 0.175 0.000 2.565 228 S HA 0.570 5.040 4.470 -0.000 0.000 0.274 228 S C -1.010 173.714 174.600 0.206 0.000 1.309 228 S CA -0.139 58.164 58.200 0.171 0.000 1.043 228 S CB 0.478 63.742 63.200 0.107 0.000 0.939 228 S HN 0.640 nan 8.310 nan 0.000 0.504 229 Y N 1.967 122.241 120.300 -0.043 0.000 2.361 229 Y HA 0.260 4.810 4.550 0.000 0.000 0.328 229 Y C -0.222 175.611 175.900 -0.111 0.000 1.044 229 Y CA -0.840 57.108 58.100 -0.253 0.000 1.085 229 Y CB 0.637 38.976 38.460 -0.200 0.000 1.194 229 Y HN 0.754 nan 8.280 nan 0.000 0.438 230 E N 4.698 124.506 120.200 -0.653 0.000 2.360 230 E HA -0.224 4.126 4.350 -0.000 0.000 0.238 230 E C 0.927 177.416 176.600 -0.184 0.000 1.186 230 E CA 1.198 57.310 56.400 -0.480 0.000 0.719 230 E CB -1.753 27.544 29.700 -0.673 0.000 1.236 230 E HN 0.948 nan 8.360 nan 0.000 0.386 231 V N -2.171 117.687 119.914 -0.093 0.000 0.481 231 V HA -0.423 3.697 4.120 -0.000 0.000 0.092 231 V C 1.448 177.558 176.094 0.027 0.000 2.400 231 V CA 2.788 65.073 62.300 -0.024 0.000 3.646 231 V CB -1.304 30.499 31.823 -0.033 0.000 0.927 231 V HN 0.559 nan 8.190 nan 0.000 0.973 232 K N 1.248 121.682 120.400 0.058 0.000 2.726 232 K HA 0.450 4.771 4.320 -0.000 0.000 0.209 232 K C 0.008 176.810 176.600 0.336 0.000 1.082 232 K CA -0.070 56.307 56.287 0.150 0.000 1.081 232 K CB 0.352 32.921 32.500 0.115 0.000 0.830 232 K HN 0.688 nan 8.250 nan 0.000 0.470 233 N N 0.900 119.794 118.700 0.323 0.000 2.610 233 N HA 0.326 5.066 4.740 -0.000 0.000 0.264 233 N C -1.651 174.088 175.510 0.382 0.000 1.348 233 N CA -0.635 52.638 53.050 0.371 0.000 0.819 233 N CB 1.951 40.611 38.487 0.289 0.000 1.521 233 N HN 0.082 nan 8.380 nan 0.000 0.497 234 D N 1.131 121.721 120.400 0.317 0.000 2.990 234 D HA 0.385 5.025 4.640 -0.000 0.000 0.227 234 D C -0.566 175.854 176.300 0.200 0.000 1.249 234 D CA -0.263 53.898 54.000 0.268 0.000 0.891 234 D CB 2.510 43.515 40.800 0.342 0.000 1.647 234 D HN 0.328 nan 8.370 nan 0.000 0.530 235 I N 1.633 122.307 120.570 0.173 0.000 2.371 235 I HA 0.155 4.325 4.170 -0.000 0.000 0.290 235 I C 0.030 176.230 176.117 0.138 0.000 1.028 235 I CA -0.479 60.901 61.300 0.134 0.000 1.345 235 I CB 1.270 39.287 38.000 0.028 0.000 1.407 235 I HN -0.032 nan 8.210 nan 0.000 0.501 236 V N 6.506 126.538 119.914 0.196 0.000 2.357 236 V HA 0.658 4.778 4.120 -0.000 0.000 0.284 236 V C 0.213 176.471 176.094 0.274 0.000 1.018 236 V CA -0.533 61.897 62.300 0.217 0.000 0.841 236 V CB 1.291 33.256 31.823 0.238 0.000 0.991 236 V HN 0.814 nan 8.190 nan 0.000 0.437 237 A N 3.934 126.851 122.820 0.161 0.000 2.318 237 A HA 0.901 5.221 4.320 -0.000 0.000 0.317 237 A C 0.159 177.814 177.584 0.119 0.000 1.159 237 A CA -0.173 51.941 52.037 0.128 0.000 0.799 237 A CB 1.476 20.479 19.000 0.005 0.000 1.194 237 A HN 0.906 nan 8.150 nan 0.000 0.479 238 T N -0.681 113.997 114.554 0.207 0.000 2.773 238 T HA 0.477 4.827 4.350 -0.000 0.000 0.278 238 T C 0.808 175.567 174.700 0.097 0.000 1.011 238 T CA -0.667 61.514 62.100 0.136 0.000 1.014 238 T CB 1.016 70.040 68.868 0.259 0.000 1.293 238 T HN 0.518 nan 8.240 nan 0.000 0.554 239 R N 0.098 120.647 120.500 0.081 0.000 2.193 239 R HA 0.046 4.386 4.340 -0.000 0.000 0.213 239 R C 2.339 178.688 176.300 0.082 0.000 1.055 239 R CA 1.148 57.280 56.100 0.053 0.000 0.995 239 R CB -0.166 30.160 30.300 0.043 0.000 0.893 239 R HN 0.826 nan 8.270 nan 0.000 0.459 240 E N -0.152 120.147 120.200 0.165 0.000 2.371 240 E HA 0.234 4.584 4.350 -0.000 0.000 0.194 240 E C 0.968 177.623 176.600 0.092 0.000 1.012 240 E CA 0.327 56.834 56.400 0.179 0.000 0.860 240 E CB 0.221 30.090 29.700 0.283 0.000 0.811 240 E HN 0.591 nan 8.360 nan 0.000 0.502 241 G N -1.246 107.573 108.800 0.031 0.000 2.351 241 G HA2 0.340 4.300 3.960 -0.000 0.000 0.279 241 G HA3 0.340 4.300 3.960 -0.000 0.000 0.279 241 G C -1.522 173.139 174.900 -0.398 0.000 1.297 241 G CA -0.305 44.606 45.100 -0.315 0.000 0.886 241 G HN 0.523 nan 8.290 nan 0.000 0.493 242 V N 0.632 120.154 119.914 -0.653 0.000 2.588 242 V HA 0.740 4.860 4.120 -0.000 0.000 0.304 242 V C -0.594 175.224 176.094 -0.459 0.000 1.042 242 V CA -0.549 61.556 62.300 -0.324 0.000 0.877 242 V CB 1.703 33.415 31.823 -0.186 0.000 0.996 242 V HN 0.670 nan 8.190 nan 0.000 0.425 243 W N 3.803 125.128 121.300 0.042 0.000 2.850 243 W HA 0.756 5.416 4.660 0.000 0.000 0.349 243 W C -1.129 175.431 176.519 0.068 0.000 1.133 243 W CA -0.874 56.506 57.345 0.057 0.000 1.117 243 W CB 2.330 31.825 29.460 0.059 0.000 1.442 243 W HN 0.399 nan 8.180 nan 0.000 0.575 244 L N 2.292 123.696 121.223 0.302 0.000 2.406 244 L HA 0.544 4.884 4.340 -0.000 0.000 0.272 244 L C -0.990 175.949 176.870 0.115 0.000 0.980 244 L CA -0.625 54.338 54.840 0.205 0.000 0.831 244 L CB 1.143 43.324 42.059 0.202 0.000 1.253 244 L HN 0.235 nan 8.230 nan 0.000 0.406 245 I N 5.238 125.808 120.570 -0.000 0.000 2.336 245 I HA 0.499 4.669 4.170 -0.000 0.000 0.292 245 I C -0.023 175.884 176.117 -0.349 0.000 0.991 245 I CA -0.499 60.640 61.300 -0.268 0.000 1.227 245 I CB 0.997 38.622 38.000 -0.625 0.000 1.366 245 I HN 0.520 nan 8.210 nan 0.000 0.466 246 R N 3.679 124.041 120.500 -0.230 0.000 2.599 246 R HA 0.374 4.714 4.340 -0.000 0.000 0.295 246 R C -0.536 175.813 176.300 0.081 0.000 0.963 246 R CA -0.762 55.316 56.100 -0.035 0.000 0.883 246 R CB 2.251 32.582 30.300 0.053 0.000 1.171 246 R HN 0.617 nan 8.270 nan 0.000 0.450 247 S N 1.504 117.397 115.700 0.321 0.000 2.525 247 S HA 0.009 4.479 4.470 -0.000 0.000 0.285 247 S C 1.006 175.741 174.600 0.225 0.000 1.283 247 S CA -0.068 58.365 58.200 0.389 0.000 1.072 247 S CB 0.532 63.940 63.200 0.346 0.000 0.867 247 S HN 0.552 nan 8.310 nan 0.000 0.492 248 K N 2.594 123.127 120.400 0.221 0.000 2.280 248 K HA -0.024 4.296 4.320 -0.000 0.000 0.202 248 K C 1.000 177.664 176.600 0.106 0.000 1.047 248 K CA 1.410 57.784 56.287 0.144 0.000 0.942 248 K CB -0.104 32.486 32.500 0.148 0.000 0.739 248 K HN 0.847 nan 8.250 nan 0.000 0.457 249 E N 1.296 121.558 120.200 0.103 0.000 2.416 249 E HA 0.234 4.584 4.350 -0.000 0.000 0.273 249 E C -1.267 175.357 176.600 0.041 0.000 0.935 249 E CA -0.858 55.573 56.400 0.053 0.000 0.784 249 E CB 1.151 30.864 29.700 0.021 0.000 1.301 249 E HN 0.129 nan 8.360 nan 0.000 0.454 250 E N 1.105 121.313 120.200 0.014 0.000 2.384 250 E HA 0.249 4.599 4.350 -0.000 0.000 0.266 250 E C 0.374 176.965 176.600 -0.016 0.000 1.012 250 E CA -0.320 56.081 56.400 0.001 0.000 0.901 250 E CB 0.378 30.070 29.700 -0.012 0.000 0.967 250 E HN 0.678 nan 8.360 nan 0.000 0.435 251 I N 0.950 121.510 120.570 -0.017 0.000 2.783 251 I HA 0.435 4.605 4.170 -0.000 0.000 0.312 251 I C -0.147 175.925 176.117 -0.074 0.000 0.988 251 I CA -0.686 60.591 61.300 -0.038 0.000 1.182 251 I CB 1.258 39.244 38.000 -0.024 0.000 1.368 251 I HN 0.476 nan 8.210 nan 0.000 0.511 252 D N 3.205 123.528 120.400 -0.127 0.000 2.365 252 D HA 0.101 4.741 4.640 -0.000 0.000 0.237 252 D C 1.211 177.430 176.300 -0.136 0.000 1.190 252 D CA 0.010 53.870 54.000 -0.234 0.000 0.867 252 D CB 1.017 41.450 40.800 -0.613 0.000 1.050 252 D HN 0.733 nan 8.370 nan 0.000 0.491 253 T N -0.210 114.296 114.554 -0.079 0.000 3.007 253 T HA -0.170 4.180 4.350 -0.000 0.000 0.270 253 T C 1.719 176.426 174.700 0.012 0.000 1.107 253 T CA 1.178 63.264 62.100 -0.023 0.000 1.118 253 T CB -0.117 68.741 68.868 -0.017 0.000 0.889 253 T HN 0.274 nan 8.240 nan 0.000 0.506 254 S N 0.658 116.362 115.700 0.005 0.000 2.496 254 S HA -0.016 4.454 4.470 -0.000 0.000 0.224 254 S C 1.417 176.166 174.600 0.248 0.000 0.996 254 S CA 0.032 58.292 58.200 0.101 0.000 0.927 254 S CB -0.882 62.384 63.200 0.109 0.000 0.774 254 S HN 0.813 nan 8.310 nan 0.000 0.524 255 H N 0.237 119.330 119.070 0.040 0.000 2.519 255 H HA 0.378 4.934 4.556 0.000 0.000 0.289 255 H C 0.999 176.353 175.328 0.042 0.000 1.040 255 H CA -0.178 55.898 56.048 0.048 0.000 1.165 255 H CB 0.126 29.903 29.762 0.025 0.000 1.462 255 H HN 0.328 nan 8.280 nan 0.000 0.555 256 L N 0.762 122.071 121.223 0.142 0.000 2.509 256 L HA 0.017 4.357 4.340 -0.000 0.000 0.222 256 L C 0.398 177.307 176.870 0.065 0.000 1.123 256 L CA -0.151 54.737 54.840 0.080 0.000 0.856 256 L CB 0.230 42.317 42.059 0.047 0.000 0.985 256 L HN 0.223 nan 8.230 nan 0.000 0.456 257 L N 1.084 122.351 121.223 0.073 0.000 2.615 257 L HA 0.181 4.521 4.340 -0.000 0.000 0.271 257 L C 1.152 178.052 176.870 0.050 0.000 1.183 257 L CA 1.204 56.076 54.840 0.052 0.000 0.933 257 L CB 0.103 42.192 42.059 0.050 0.000 1.199 257 L HN 0.289 nan 8.230 nan 0.000 0.487 258 G N 2.921 111.742 108.800 0.036 0.000 2.176 258 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.253 258 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.253 258 G C 0.982 175.897 174.900 0.025 0.000 0.979 258 G CA 0.455 45.573 45.100 0.030 0.000 0.641 258 G HN 1.256 nan 8.290 nan 0.000 0.530 259 A N 0.281 123.117 122.820 0.027 0.000 1.933 259 A HA 0.292 4.612 4.320 -0.000 0.000 0.218 259 A C 2.735 180.345 177.584 0.044 0.000 1.175 259 A CA 2.300 54.347 52.037 0.017 0.000 0.628 259 A CB -0.871 18.134 19.000 0.007 0.000 0.814 259 A HN 1.613 nan 8.150 nan 0.000 0.444 260 G N -0.456 108.374 108.800 0.051 0.000 2.443 260 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.219 260 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.219 260 G C 1.046 176.003 174.900 0.096 0.000 1.131 260 G CA 1.095 46.238 45.100 0.072 0.000 0.775 260 G HN 0.511 nan 8.290 nan 0.000 0.547 261 D N 1.074 121.512 120.400 0.064 0.000 2.194 261 D HA 0.049 4.689 4.640 -0.000 0.000 0.204 261 D C 2.789 179.122 176.300 0.055 0.000 0.964 261 D CA 0.916 54.950 54.000 0.058 0.000 0.846 261 D CB -0.328 40.493 40.800 0.036 0.000 0.962 261 D HN 0.290 nan 8.370 nan 0.000 0.490 262 A N 0.778 123.616 122.820 0.030 0.000 1.883 262 A HA -0.254 4.066 4.320 -0.000 0.000 0.217 262 A C 2.166 179.774 177.584 0.040 0.000 1.186 262 A CA 1.208 53.239 52.037 -0.010 0.000 0.624 262 A CB -1.123 17.834 19.000 -0.072 0.000 0.822 262 A HN 0.203 nan 8.150 nan 0.000 0.444 263 Y N 0.559 120.836 120.300 -0.039 0.000 2.081 263 Y HA -0.253 4.297 4.550 -0.000 0.000 0.280 263 Y C 2.599 178.534 175.900 0.060 0.000 1.163 263 Y CA 2.015 60.111 58.100 -0.006 0.000 1.135 263 Y CB -0.603 37.850 38.460 -0.010 0.000 0.970 263 Y HN 0.080 nan 8.280 nan 0.000 0.498 264 V N -0.189 119.913 119.914 0.313 0.000 2.343 264 V HA -0.324 3.796 4.120 -0.000 0.000 0.247 264 V C 2.594 178.743 176.094 0.092 0.000 1.051 264 V CA 1.721 64.146 62.300 0.207 0.000 1.036 264 V CB -1.541 30.354 31.823 0.120 0.000 0.654 264 V HN 0.537 nan 8.190 nan 0.000 0.451 265 A N 0.204 123.069 122.820 0.076 0.000 1.902 265 A HA 0.042 4.362 4.320 -0.000 0.000 0.217 265 A C 1.729 179.410 177.584 0.162 0.000 1.181 265 A CA 1.420 53.491 52.037 0.058 0.000 0.623 265 A CB -1.141 17.880 19.000 0.036 0.000 0.818 265 A HN 0.572 nan 8.150 nan 0.000 0.443 269 Y N 0.853 121.196 120.300 0.071 0.000 2.151 269 Y HA -0.328 4.222 4.550 -0.000 0.000 0.284 269 Y C 2.397 178.227 175.900 -0.118 0.000 1.166 269 Y CA 2.938 61.036 58.100 -0.002 0.000 1.163 269 Y CB -0.247 38.248 38.460 0.058 0.000 0.974 269 Y HN 0.443 nan 8.280 nan 0.000 0.511 270 Y N -0.485 119.784 120.300 -0.053 0.000 2.200 270 Y HA -0.255 4.295 4.550 0.000 0.000 0.290 270 Y C 2.282 178.078 175.900 -0.174 0.000 1.137 270 Y CA 1.773 59.729 58.100 -0.240 0.000 1.163 270 Y CB -0.985 37.463 38.460 -0.020 0.000 0.988 270 Y HN 0.266 nan 8.280 nan 0.000 0.518 271 F N 0.503 120.527 119.950 0.123 0.000 2.046 271 F HA -0.295 4.232 4.527 -0.000 0.000 0.297 271 F C 2.143 177.822 175.800 -0.202 0.000 1.123 271 F CA 1.974 59.980 58.000 0.009 0.000 1.199 271 F CB -0.872 38.210 39.000 0.137 0.000 0.972 271 F HN 0.047 nan 8.300 nan 0.000 0.474 272 I N 0.051 120.439 120.570 -0.302 0.000 2.163 272 I HA -0.339 3.831 4.170 -0.000 0.000 0.243 272 I C 2.346 178.105 176.117 -0.597 0.000 1.085 272 I CA 1.420 62.442 61.300 -0.463 0.000 1.347 272 I CB -0.494 37.335 38.000 -0.286 0.000 1.044 272 I HN 0.132 nan 8.210 nan 0.000 0.408 273 K N 0.057 119.965 120.400 -0.820 0.000 2.067 273 K HA -0.025 4.295 4.320 -0.000 0.000 0.203 273 K C 1.419 177.484 176.600 -0.891 0.000 1.048 273 K CA 1.516 57.204 56.287 -0.998 0.000 0.954 273 K CB -0.439 31.126 32.500 -1.558 0.000 0.737 273 K HN 0.516 nan 8.250 nan 0.000 0.444 274 H N -0.756 117.899 119.070 -0.691 0.000 2.581 274 H HA 0.367 4.923 4.556 -0.000 0.000 0.275 274 H C 0.595 175.672 175.328 -0.418 0.000 1.126 274 H CA -0.119 55.555 56.048 -0.624 0.000 1.097 274 H CB 0.696 29.894 29.762 -0.939 0.000 1.626 274 H HN 0.335 nan 8.280 nan 0.000 0.565 275 G N 1.167 109.762 108.800 -0.341 0.000 2.760 275 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.246 275 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.246 275 G C 0.145 175.013 174.900 -0.052 0.000 1.359 275 G CA -0.485 44.449 45.100 -0.276 0.000 0.861 275 G HN 0.499 nan 8.290 nan 0.000 0.541 276 A N 0.290 123.060 122.820 -0.083 0.000 3.117 276 A HA 0.473 4.793 4.320 -0.000 0.000 0.255 276 A C 0.767 178.017 177.584 -0.557 0.000 1.583 276 A CA 0.482 52.400 52.037 -0.199 0.000 1.234 276 A CB -0.558 18.338 19.000 -0.172 0.000 1.076 276 A HN 0.918 nan 8.150 nan 0.000 0.653 277 N N 0.675 119.259 118.700 -0.194 0.000 2.415 277 N HA 0.207 4.947 4.740 -0.000 0.000 0.246 277 N C 0.095 175.495 175.510 -0.183 0.000 1.078 277 N CA -0.279 52.665 53.050 -0.177 0.000 0.942 277 N CB 0.104 38.618 38.487 0.045 0.000 1.140 277 N HN 0.255 nan 8.380 nan 0.000 0.501 278 F N 2.371 122.343 119.950 0.036 0.000 2.128 278 F HA -0.071 4.456 4.527 -0.000 0.000 0.295 278 F C 1.976 177.727 175.800 -0.081 0.000 1.100 278 F CA 0.257 58.269 58.000 0.019 0.000 1.260 278 F CB -0.488 38.542 39.000 0.050 0.000 1.009 278 F HN 0.408 nan 8.300 nan 0.000 0.476 279 L N 0.121 121.327 121.223 -0.028 0.000 2.012 279 L HA -0.129 4.211 4.340 -0.000 0.000 0.210 279 L C 1.486 178.264 176.870 -0.154 0.000 1.073 279 L CA 1.619 56.324 54.840 -0.225 0.000 0.748 279 L CB -0.770 40.926 42.059 -0.605 0.000 0.891 279 L HN -0.043 nan 8.230 nan 0.000 0.431 283 K N -0.632 119.763 120.400 -0.008 0.000 2.057 283 K HA 0.014 4.334 4.320 -0.000 0.000 0.206 283 K C 1.600 178.119 176.600 -0.136 0.000 1.050 283 K CA 1.836 58.052 56.287 -0.119 0.000 0.935 283 K CB -0.249 32.311 32.500 0.101 0.000 0.715 283 K HN 0.440 nan 8.250 nan 0.000 0.439 284 F N 1.100 121.031 119.950 -0.031 0.000 2.186 284 F HA -0.064 4.463 4.527 -0.000 0.000 0.299 284 F C 2.066 177.816 175.800 -0.083 0.000 1.090 284 F CA 1.515 59.585 58.000 0.117 0.000 1.307 284 F CB -0.491 38.714 39.000 0.341 0.000 1.019 284 F HN 0.016 nan 8.300 nan 0.000 0.489 285 G N -0.368 108.390 108.800 -0.069 0.000 2.446 285 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.217 285 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.217 285 G C 1.673 175.824 174.900 -1.249 0.000 1.168 285 G CA 0.887 45.677 45.100 -0.517 0.000 0.771 285 G HN 0.431 nan 8.290 nan 0.000 0.551 286 F N 2.248 121.410 119.950 -1.313 0.000 2.134 286 F HA 0.068 4.595 4.527 0.000 0.000 0.299 286 F C 2.868 178.231 175.800 -0.730 0.000 1.097 286 F CA 1.285 58.653 58.000 -1.054 0.000 1.264 286 F CB -0.166 38.332 39.000 -0.836 0.000 1.001 286 F HN 0.234 nan 8.300 nan 0.000 0.479 287 A N -0.529 121.982 122.820 -0.514 0.000 1.883 287 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 287 A C 2.345 179.734 177.584 -0.324 0.000 1.186 287 A CA 2.280 54.131 52.037 -0.311 0.000 0.624 287 A CB -1.265 17.556 19.000 -0.298 0.000 0.822 287 A HN 0.433 nan 8.150 nan 0.000 0.444 288 S N 0.087 115.518 115.700 -0.448 0.000 2.356 288 S HA -0.038 4.432 4.470 -0.000 0.000 0.223 288 S C 2.342 176.786 174.600 -0.260 0.000 1.032 288 S CA 1.219 59.216 58.200 -0.339 0.000 1.005 288 S CB -0.647 62.364 63.200 -0.315 0.000 0.867 288 S HN 0.846 nan 8.310 nan 0.000 0.449 289 A N 1.801 124.417 122.820 -0.340 0.000 1.892 289 A HA -0.106 4.214 4.320 -0.000 0.000 0.218 289 A C 2.174 179.620 177.584 -0.229 0.000 1.188 289 A CA 1.452 53.338 52.037 -0.252 0.000 0.631 289 A CB -0.942 17.887 19.000 -0.285 0.000 0.822 289 A HN 0.447 nan 8.150 nan 0.000 0.447 290 L N -1.000 120.043 121.223 -0.300 0.000 2.042 290 L HA -0.233 4.107 4.340 -0.000 0.000 0.210 290 L C 3.136 179.981 176.870 -0.040 0.000 1.076 290 L CA 1.139 55.885 54.840 -0.156 0.000 0.749 290 L CB -0.558 41.463 42.059 -0.063 0.000 0.893 290 L HN 0.476 nan 8.230 nan 0.000 0.432 291 A N -0.081 122.719 122.820 -0.033 0.000 1.902 291 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 291 A C 2.517 180.178 177.584 0.129 0.000 1.181 291 A CA 1.721 53.792 52.037 0.057 0.000 0.623 291 A CB -0.719 18.294 19.000 0.022 0.000 0.818 291 A HN 0.423 nan 8.150 nan 0.000 0.443 292 A N -0.283 122.560 122.820 0.039 0.000 1.978 292 A HA -0.131 4.189 4.320 -0.000 0.000 0.220 292 A C 2.370 180.038 177.584 0.141 0.000 1.170 292 A CA 2.470 54.560 52.037 0.088 0.000 0.636 292 A CB -1.358 17.637 19.000 -0.008 0.000 0.810 292 A HN 0.866 nan 8.150 nan 0.000 0.448 293 T N -3.226 111.381 114.554 0.089 0.000 3.085 293 T HA -0.019 4.331 4.350 -0.000 0.000 0.263 293 T C 1.536 176.346 174.700 0.183 0.000 1.127 293 T CA 0.656 62.832 62.100 0.127 0.000 1.103 293 T CB -0.280 68.630 68.868 0.070 0.000 0.921 293 T HN 0.309 nan 8.240 nan 0.000 0.510 294 R N 1.193 121.769 120.500 0.127 0.000 2.316 294 R HA 0.255 4.595 4.340 -0.000 0.000 0.202 294 R C 0.638 176.929 176.300 -0.014 0.000 1.029 294 R CA 0.343 56.496 56.100 0.088 0.000 1.018 294 R CB -0.426 29.895 30.300 0.035 0.000 0.888 294 R HN 0.563 nan 8.270 nan 0.000 0.471 295 R N 0.138 120.564 120.500 -0.124 0.000 2.750 295 R HA 0.207 4.547 4.340 -0.000 0.000 0.281 295 R C 0.985 176.910 176.300 -0.624 0.000 0.972 295 R CA -0.561 55.313 56.100 -0.377 0.000 0.912 295 R CB 1.510 31.601 30.300 -0.348 0.000 1.187 295 R HN -0.032 nan 8.270 nan 0.000 0.464 296 K N 0.399 120.282 120.400 -0.862 0.000 2.209 296 K HA -0.070 4.250 4.320 -0.000 0.000 0.204 296 K C -0.322 176.221 176.600 -0.094 0.000 1.048 296 K CA 1.170 57.086 56.287 -0.619 0.000 0.940 296 K CB 0.099 32.330 32.500 -0.447 0.000 0.729 296 K HN 0.411 nan 8.250 nan 0.000 0.451 297 E N 1.889 122.004 120.200 -0.141 0.000 2.349 297 E HA 0.115 4.465 4.350 -0.000 0.000 0.262 297 E C -0.932 175.740 176.600 0.120 0.000 1.088 297 E CA -0.628 55.844 56.400 0.120 0.000 0.899 297 E CB 0.868 30.589 29.700 0.035 0.000 1.044 297 E HN 0.069 nan 8.360 nan 0.000 0.420 298 K N 1.944 122.435 120.400 0.151 0.000 2.437 298 K HA -0.039 4.281 4.320 -0.000 0.000 0.277 298 K C -1.205 175.490 176.600 0.159 0.000 1.073 298 K CA 0.379 56.738 56.287 0.120 0.000 1.105 298 K CB -0.004 32.547 32.500 0.086 0.000 0.881 298 K HN 0.519 nan 8.250 nan 0.000 0.475 302 D N -0.050 120.277 120.400 -0.122 0.000 2.388 302 D HA 0.182 4.822 4.640 -0.000 0.000 0.254 302 D C 1.079 177.355 176.300 -0.039 0.000 1.111 302 D CA -0.816 53.149 54.000 -0.058 0.000 0.993 302 D CB 0.685 41.490 40.800 0.008 0.000 1.118 302 D HN 0.195 nan 8.370 nan 0.000 0.502 303 L N -0.028 121.174 121.223 -0.036 0.000 2.079 303 L HA -0.152 4.188 4.340 -0.000 0.000 0.210 303 L C 2.091 178.993 176.870 0.054 0.000 1.081 303 L CA 2.084 56.928 54.840 0.006 0.000 0.752 303 L CB -0.936 41.135 42.059 0.019 0.000 0.896 303 L HN 0.754 nan 8.230 nan 0.000 0.433 304 E N -0.689 119.542 120.200 0.053 0.000 2.058 304 E HA -0.262 4.088 4.350 -0.000 0.000 0.194 304 E C 2.038 178.683 176.600 0.075 0.000 0.997 304 E CA 1.349 57.788 56.400 0.065 0.000 0.801 304 E CB -0.220 29.515 29.700 0.058 0.000 0.746 304 E HN 0.594 nan 8.360 nan 0.000 0.450 305 A N 0.503 123.371 122.820 0.080 0.000 2.015 305 A HA -0.070 4.250 4.320 -0.000 0.000 0.219 305 A C 2.086 179.715 177.584 0.076 0.000 1.163 305 A CA 0.871 52.971 52.037 0.105 0.000 0.646 305 A CB -0.384 18.727 19.000 0.186 0.000 0.806 305 A HN 0.333 nan 8.150 nan 0.000 0.448 306 I N -0.732 119.849 120.570 0.019 0.000 2.193 306 I HA -0.203 3.967 4.170 -0.000 0.000 0.240 306 I C 2.375 178.539 176.117 0.078 0.000 1.084 306 I CA 1.254 62.523 61.300 -0.052 0.000 1.365 306 I CB -0.255 37.605 38.000 -0.234 0.000 1.064 306 I HN 0.216 nan 8.210 nan 0.000 0.410 307 K N 1.002 121.487 120.400 0.142 0.000 2.152 307 K HA -0.206 4.114 4.320 -0.000 0.000 0.206 307 K C 2.004 178.729 176.600 0.209 0.000 1.048 307 K CA 1.323 57.745 56.287 0.225 0.000 0.933 307 K CB -0.118 32.466 32.500 0.140 0.000 0.721 307 K HN 0.224 nan 8.250 nan 0.000 0.447 308 K N 0.627 121.117 120.400 0.149 0.000 2.360 308 K HA -0.124 4.196 4.320 -0.000 0.000 0.201 308 K C 1.364 178.060 176.600 0.160 0.000 1.046 308 K CA 0.923 57.290 56.287 0.135 0.000 0.940 308 K CB 0.174 32.755 32.500 0.135 0.000 0.748 308 K HN 0.109 nan 8.250 nan 0.000 0.465 309 E N -0.692 119.637 120.200 0.215 0.000 2.479 309 E HA -0.046 4.304 4.350 -0.000 0.000 0.193 309 E C 0.996 177.714 176.600 0.197 0.000 1.049 309 E CA 0.335 56.906 56.400 0.286 0.000 0.870 309 E CB 0.091 29.939 29.700 0.247 0.000 0.944 309 E HN 0.364 nan 8.360 nan 0.000 0.492 310 Y N 1.484 121.815 120.300 0.051 0.000 2.403 310 Y HA -0.163 4.387 4.550 -0.000 0.000 0.291 310 Y C 2.097 177.753 175.900 -0.406 0.000 1.143 310 Y CA 1.153 59.189 58.100 -0.106 0.000 1.257 310 Y CB 0.244 38.686 38.460 -0.031 0.000 0.984 310 Y HN 0.007 nan 8.280 nan 0.000 0.550 311 D N -1.026 119.212 120.400 -0.271 0.000 2.277 311 D HA -0.109 4.531 4.640 -0.000 0.000 0.208 311 D C 0.453 176.508 176.300 -0.407 0.000 0.962 311 D CA 1.140 54.890 54.000 -0.417 0.000 0.865 311 D CB -0.014 40.430 40.800 -0.593 0.000 0.939 311 D HN 0.493 nan 8.370 nan 0.000 0.510 312 H N -1.412 117.633 119.070 -0.042 0.000 2.488 312 H HA 0.228 4.784 4.556 -0.000 0.000 0.294 312 H C -0.595 174.852 175.328 0.199 0.000 1.088 312 H CA -0.543 55.550 56.048 0.074 0.000 1.086 312 H CB -0.110 29.732 29.762 0.134 0.000 1.569 312 H HN -0.002 nan 8.280 nan 0.000 0.548 313 F N -1.394 118.608 119.950 0.086 0.000 2.668 313 F HA 0.613 5.140 4.527 -0.000 0.000 0.309 313 F C -0.713 175.057 175.800 -0.049 0.000 1.117 313 F CA -1.376 56.634 58.000 0.016 0.000 0.951 313 F CB 1.188 40.163 39.000 -0.042 0.000 1.323 313 F HN -0.128 nan 8.300 nan 0.000 0.451 314 T N -0.335 114.308 114.554 0.149 0.000 2.932 314 T HA 0.825 5.175 4.350 -0.000 0.000 0.289 314 T C -1.220 173.561 174.700 0.135 0.000 1.039 314 T CA -0.857 61.285 62.100 0.070 0.000 1.024 314 T CB 1.742 70.636 68.868 0.043 0.000 1.090 314 T HN 0.733 nan 8.240 nan 0.000 0.496 315 V N 1.885 121.870 119.914 0.118 0.000 2.487 315 V HA 0.505 4.625 4.120 -0.000 0.000 0.298 315 V C -0.286 175.902 176.094 0.157 0.000 1.028 315 V CA -0.824 61.563 62.300 0.145 0.000 0.860 315 V CB 1.348 33.267 31.823 0.161 0.000 0.991 315 V HN 0.996 nan 8.190 nan 0.000 0.427 316 E N 2.972 123.275 120.200 0.171 0.000 2.244 316 E HA 0.627 4.977 4.350 -0.000 0.000 0.266 316 E C -0.752 175.968 176.600 0.200 0.000 0.914 316 E CA -1.103 55.385 56.400 0.147 0.000 0.794 316 E CB 2.567 32.313 29.700 0.076 0.000 1.210 316 E HN 0.526 nan 8.360 nan 0.000 0.414 317 R N 1.602 122.167 120.500 0.108 0.000 2.229 317 R HA 0.207 4.547 4.340 -0.000 0.000 0.328 317 R C 0.167 176.392 176.300 -0.124 0.000 1.009 317 R CA -0.099 55.939 56.100 -0.102 0.000 0.864 317 R CB 0.710 30.930 30.300 -0.133 0.000 1.085 317 R HN 0.435 nan 8.270 nan 0.000 0.453 318 V N 3.569 123.377 119.914 -0.176 0.000 2.426 318 V HA 0.111 4.231 4.120 -0.000 0.000 0.242 318 V C 0.660 176.670 176.094 -0.139 0.000 1.036 318 V CA 1.216 63.471 62.300 -0.075 0.000 1.044 318 V CB -0.262 31.570 31.823 0.015 0.000 0.688 318 V HN 0.699 nan 8.190 nan 0.000 0.462 319 K N 0.000 120.241 120.400 -0.265 0.000 2.780 319 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 319 K CA 0.000 56.144 56.287 -0.238 0.000 0.838 319 K CB 0.000 32.385 32.500 -0.192 0.000 1.064 319 K HN 0.000 nan 8.250 nan 0.000 0.543