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 1zan_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPAS LSASLGETVT IEcRASEDIY NALAWYQQKP GKSPQLLIYN DATA SEQUENCE TDTLHTGVPS RFSGSGSGTQ YSLKINSLQS EDVASYFcQH YFGYPRTFGG DATA SEQUENCE GTKLELXKRA DAAPTVSIFP PSSEQLASGG ASVVcLLNNF YPKDISVKWK DATA SEQUENCE IDGSERQNGV LDSVTDQDSK DSTYSMSSTL TLTKAEYESH NSYTcEVTHK DATA SEQUENCE TSTSPVVKSF NRGE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.327 176.300 0.045 0.000 2.045 1 D CA 0.000 54.038 54.000 0.064 0.000 0.868 1 D CB 0.000 40.848 40.800 0.080 0.000 0.688 2 I N 1.376 121.969 120.570 0.038 0.000 2.353 2 I HA 0.150 4.307 4.170 -0.022 0.000 0.293 2 I C 0.022 176.157 176.117 0.030 0.000 0.992 2 I CA -0.625 60.653 61.300 -0.036 0.000 1.268 2 I CB 0.956 38.779 38.000 -0.295 0.000 1.387 2 I HN -0.030 nan 8.210 nan 0.000 0.478 3 Q N 6.991 126.804 119.800 0.021 0.000 2.230 3 Q HA 0.532 4.859 4.340 -0.022 0.000 0.253 3 Q C -0.806 175.224 176.000 0.049 0.000 0.919 3 Q CA -0.598 55.236 55.803 0.052 0.000 0.908 3 Q CB 2.263 31.028 28.738 0.044 0.000 1.245 3 Q HN 0.461 nan 8.270 nan 0.000 0.437 4 M N 2.087 121.736 119.600 0.081 0.000 2.078 4 M HA 0.318 4.785 4.480 -0.022 0.000 0.320 4 M C -0.716 175.639 176.300 0.091 0.000 0.969 4 M CA -0.356 54.990 55.300 0.077 0.000 0.929 4 M CB 1.343 33.998 32.600 0.093 0.000 1.504 4 M HN 0.353 nan 8.290 nan 0.000 0.419 5 T N 3.218 117.821 114.554 0.081 0.000 2.756 5 T HA 0.417 4.754 4.350 -0.022 0.000 0.290 5 T C -0.140 174.625 174.700 0.110 0.000 0.985 5 T CA -0.401 61.753 62.100 0.090 0.000 0.955 5 T CB 1.401 70.312 68.868 0.070 0.000 0.930 5 T HN 0.532 nan 8.240 nan 0.000 0.451 6 Q N 2.371 122.248 119.800 0.129 0.000 2.282 6 Q HA 0.629 4.956 4.340 -0.022 0.000 0.260 6 Q C -0.754 175.326 176.000 0.134 0.000 0.964 6 Q CA -0.631 55.269 55.803 0.161 0.000 0.880 6 Q CB 1.083 29.938 28.738 0.195 0.000 1.286 6 Q HN 0.801 nan 8.270 nan 0.000 0.445 7 S N 3.084 118.866 115.700 0.135 0.000 2.546 7 S HA 0.724 5.181 4.470 -0.022 0.000 0.274 7 S C -2.875 171.777 174.600 0.087 0.000 1.121 7 S CA -1.341 56.916 58.200 0.095 0.000 0.887 7 S CB 2.162 65.406 63.200 0.075 0.000 1.094 7 S HN 0.451 nan 8.310 nan 0.000 0.474 8 P HA 0.384 nan 4.420 nan 0.000 0.279 8 P C 0.644 177.980 177.300 0.059 0.000 1.252 8 P CA -0.534 62.597 63.100 0.052 0.000 0.811 8 P CB 1.144 32.865 31.700 0.036 0.000 1.035 9 A N 1.865 124.719 122.820 0.055 0.000 2.015 9 A HA 0.010 4.317 4.320 -0.022 0.000 0.219 9 A C 1.025 178.638 177.584 0.049 0.000 1.163 9 A CA 1.538 53.609 52.037 0.056 0.000 0.646 9 A CB -0.807 18.225 19.000 0.054 0.000 0.806 9 A HN 0.729 nan 8.150 nan 0.000 0.448 10 S N -2.326 113.401 115.700 0.046 0.000 2.556 10 S HA 0.724 5.181 4.470 -0.022 0.000 0.271 10 S C -1.233 173.395 174.600 0.048 0.000 1.135 10 S CA -0.716 57.514 58.200 0.049 0.000 0.858 10 S CB 1.681 64.907 63.200 0.045 0.000 1.114 10 S HN 0.758 nan 8.310 nan 0.000 0.468 11 L N 0.774 122.033 121.223 0.060 0.000 2.549 11 L HA 0.751 5.078 4.340 -0.022 0.000 0.259 11 L C -1.261 175.656 176.870 0.077 0.000 0.934 11 L CA 0.098 54.971 54.840 0.054 0.000 0.865 11 L CB 2.293 44.372 42.059 0.033 0.000 1.352 11 L HN 0.880 nan 8.230 nan 0.000 0.410 12 S N 2.557 118.307 115.700 0.082 0.000 2.473 12 S HA 0.982 5.438 4.470 -0.022 0.000 0.307 12 S C -0.813 173.837 174.600 0.083 0.000 1.094 12 S CA -0.098 58.173 58.200 0.118 0.000 1.070 12 S CB 1.612 64.920 63.200 0.180 0.000 1.019 12 S HN 0.907 nan 8.310 nan 0.000 0.480 13 A N 2.383 125.243 122.820 0.066 0.000 2.556 13 A HA 0.835 5.142 4.320 -0.022 0.000 0.294 13 A C -0.396 177.196 177.584 0.015 0.000 1.091 13 A CA -0.693 51.361 52.037 0.029 0.000 0.704 13 A CB 1.404 20.403 19.000 -0.002 0.000 1.300 13 A HN 0.609 nan 8.150 nan 0.000 0.406 14 S N 0.322 116.020 115.700 -0.002 0.000 2.601 14 S HA 0.495 4.952 4.470 -0.022 0.000 0.271 14 S C 0.242 174.824 174.600 -0.030 0.000 1.305 14 S CA -0.483 57.705 58.200 -0.019 0.000 1.022 14 S CB 0.447 63.635 63.200 -0.020 0.000 0.940 14 S HN 0.531 nan 8.310 nan 0.000 0.525 15 L N 1.950 123.151 121.223 -0.036 0.000 2.543 15 L HA 0.214 4.541 4.340 -0.022 0.000 0.285 15 L C 1.623 178.468 176.870 -0.041 0.000 1.236 15 L CA 0.819 55.636 54.840 -0.038 0.000 0.871 15 L CB -0.336 41.701 42.059 -0.037 0.000 1.121 15 L HN 1.064 nan 8.230 nan 0.000 0.501 16 G N 0.760 109.530 108.800 -0.050 0.000 2.234 16 G HA2 -0.210 3.737 3.960 -0.022 0.000 0.260 16 G HA3 -0.210 3.737 3.960 -0.022 0.000 0.260 16 G C 0.312 175.176 174.900 -0.060 0.000 0.987 16 G CA -0.031 45.036 45.100 -0.054 0.000 0.625 16 G HN 0.608 nan 8.290 nan 0.000 0.532 17 E N 0.483 120.648 120.200 -0.059 0.000 2.376 17 E HA 0.449 4.786 4.350 -0.022 0.000 0.254 17 E C -0.257 176.292 176.600 -0.086 0.000 1.213 17 E CA 0.054 56.417 56.400 -0.060 0.000 0.945 17 E CB 0.422 30.094 29.700 -0.047 0.000 1.057 17 E HN 0.124 nan 8.360 nan 0.000 0.479 18 T N 1.020 115.523 114.554 -0.085 0.000 2.749 18 T HA 0.339 4.676 4.350 -0.022 0.000 0.287 18 T C -0.195 174.438 174.700 -0.111 0.000 0.970 18 T CA -0.513 61.522 62.100 -0.109 0.000 0.980 18 T CB 0.841 69.653 68.868 -0.094 0.000 0.924 18 T HN 0.104 nan 8.240 nan 0.000 0.456 19 V N 3.716 123.540 119.914 -0.149 0.000 2.547 19 V HA 0.601 4.708 4.120 -0.022 0.000 0.299 19 V C 0.266 176.257 176.094 -0.172 0.000 1.040 19 V CA -0.558 61.653 62.300 -0.149 0.000 0.913 19 V CB 2.048 33.764 31.823 -0.178 0.000 0.992 19 V HN 0.922 nan 8.190 nan 0.000 0.449 20 T N 5.680 120.151 114.554 -0.138 0.000 2.881 20 T HA 0.636 4.973 4.350 -0.022 0.000 0.291 20 T C -0.626 174.006 174.700 -0.114 0.000 0.990 20 T CA -0.141 61.876 62.100 -0.137 0.000 0.976 20 T CB 0.921 69.734 68.868 -0.091 0.000 0.970 20 T HN 0.374 nan 8.240 nan 0.000 0.438 21 I N 3.033 123.509 120.570 -0.156 0.000 2.474 21 I HA 0.451 4.608 4.170 -0.022 0.000 0.294 21 I C -0.068 176.074 176.117 0.043 0.000 1.005 21 I CA -0.954 60.304 61.300 -0.071 0.000 1.113 21 I CB 1.737 39.653 38.000 -0.140 0.000 1.289 21 I HN 0.398 nan 8.210 nan 0.000 0.436 22 E N 3.930 124.224 120.200 0.157 0.000 2.222 22 E HA 0.493 4.830 4.350 -0.022 0.000 0.267 22 E C -1.296 175.511 176.600 0.346 0.000 0.963 22 E CA -0.592 55.947 56.400 0.233 0.000 0.837 22 E CB 2.695 32.475 29.700 0.132 0.000 1.183 22 E HN 0.575 nan 8.360 nan 0.000 0.403 23 c N 2.164 120.974 118.600 0.351 0.000 2.642 23 c HA 0.537 5.094 4.570 -0.022 0.000 0.344 23 c C -0.893 173.325 174.090 0.212 0.000 1.110 23 c CA -0.573 55.907 56.329 0.253 0.000 1.298 23 c CB 0.650 43.249 42.510 0.149 0.000 1.827 23 c HN 0.816 nan 8.230 nan 0.000 0.467 24 R N 4.522 125.105 120.500 0.138 0.000 2.480 24 R HA 0.755 5.082 4.340 -0.022 0.000 0.306 24 R C -0.327 176.017 176.300 0.074 0.000 0.958 24 R CA -0.113 56.053 56.100 0.109 0.000 0.861 24 R CB 1.599 31.939 30.300 0.067 0.000 1.171 24 R HN 0.948 nan 8.270 nan 0.000 0.445 25 A N 2.096 124.956 122.820 0.066 0.000 2.304 25 A HA 0.245 4.552 4.320 -0.022 0.000 0.301 25 A C 0.904 178.477 177.584 -0.018 0.000 1.132 25 A CA -0.274 51.762 52.037 -0.003 0.000 0.819 25 A CB 1.067 20.035 19.000 -0.054 0.000 1.094 25 A HN 0.950 nan 8.150 nan 0.000 0.492 26 S N 0.173 115.855 115.700 -0.029 0.000 2.561 26 S HA 0.076 4.533 4.470 -0.022 0.000 0.225 26 S C 0.409 174.986 174.600 -0.037 0.000 0.977 26 S CA 0.937 59.124 58.200 -0.021 0.000 0.926 26 S CB -0.182 63.014 63.200 -0.007 0.000 0.769 26 S HN 0.820 nan 8.310 nan 0.000 0.533 27 E N 0.090 120.249 120.200 -0.069 0.000 2.412 27 E HA 0.190 4.527 4.350 -0.022 0.000 0.279 27 E C -1.986 174.520 176.600 -0.157 0.000 0.984 27 E CA -0.779 55.572 56.400 -0.081 0.000 0.788 27 E CB 1.313 30.987 29.700 -0.043 0.000 1.277 27 E HN 0.040 nan 8.360 nan 0.000 0.455 28 D N 2.595 122.867 120.400 -0.214 0.000 2.472 28 D HA 0.015 4.642 4.640 -0.022 0.000 0.248 28 D C 0.816 176.749 176.300 -0.611 0.000 1.174 28 D CA 0.410 54.158 54.000 -0.420 0.000 0.883 28 D CB 0.415 40.870 40.800 -0.576 0.000 1.149 28 D HN 0.479 nan 8.370 nan 0.000 0.488 29 I N 1.132 121.372 120.570 -0.549 0.000 3.974 29 I HA 0.170 4.327 4.170 -0.022 0.000 0.334 29 I C -0.220 175.604 176.117 -0.488 0.000 1.437 29 I CA -0.707 60.184 61.300 -0.680 0.000 1.113 29 I CB -0.339 37.435 38.000 -0.376 0.000 1.063 29 I HN 0.192 nan 8.210 nan 0.000 0.400 30 Y N 2.691 122.727 120.300 -0.439 0.000 3.054 30 Y HA -0.341 4.198 4.550 -0.020 0.000 0.210 30 Y C 0.802 176.663 175.900 -0.065 0.000 1.212 30 Y CA 1.110 59.086 58.100 -0.207 0.000 1.118 30 Y CB -2.671 35.661 38.460 -0.212 0.000 1.292 30 Y HN 0.694 nan 8.280 nan 0.000 0.533 31 N N -3.504 115.252 118.700 0.093 0.000 2.863 31 N HA -0.238 4.489 4.740 -0.022 0.000 0.245 31 N C 0.246 175.681 175.510 -0.124 0.000 1.001 31 N CA 0.744 53.848 53.050 0.090 0.000 0.901 31 N CB -0.882 37.688 38.487 0.138 0.000 1.124 31 N HN 0.692 nan 8.380 nan 0.000 0.582 32 A N 0.537 123.207 122.820 -0.249 0.000 3.037 32 A HA 0.544 4.851 4.320 -0.022 0.000 0.272 32 A C -0.047 176.892 177.584 -1.074 0.000 1.723 32 A CA 0.084 51.732 52.037 -0.648 0.000 1.413 32 A CB -0.221 18.572 19.000 -0.345 0.000 1.112 32 A HN 0.327 nan 8.150 nan 0.000 0.606 33 L N 1.171 121.920 121.223 -0.791 0.000 2.431 33 L HA 0.857 5.184 4.340 -0.022 0.000 0.266 33 L C -0.344 176.367 176.870 -0.266 0.000 0.978 33 L CA -0.278 54.178 54.840 -0.640 0.000 0.822 33 L CB 2.028 43.585 42.059 -0.836 0.000 1.310 33 L HN 0.427 nan 8.230 nan 0.000 0.409 34 A N 3.205 125.915 122.820 -0.185 0.000 2.384 34 A HA 0.810 5.117 4.320 -0.022 0.000 0.312 34 A C -2.140 175.227 177.584 -0.362 0.000 1.113 34 A CA -0.465 51.505 52.037 -0.111 0.000 0.779 34 A CB 0.950 19.927 19.000 -0.040 0.000 1.307 34 A HN 0.742 nan 8.150 nan 0.000 0.436 35 W N -0.003 121.189 121.300 -0.181 0.000 2.632 35 W HA 0.659 5.312 4.660 -0.013 0.000 0.328 35 W C -1.215 175.150 176.519 -0.257 0.000 1.044 35 W CA 0.066 57.380 57.345 -0.052 0.000 1.225 35 W CB 1.590 31.090 29.460 0.067 0.000 1.396 35 W HN 0.610 nan 8.180 nan 0.000 0.499 36 Y N 1.248 121.851 120.300 0.506 0.000 2.485 36 Y HA 0.391 4.927 4.550 -0.022 0.000 0.345 36 Y C -0.031 176.048 175.900 0.299 0.000 0.998 36 Y CA -1.298 57.015 58.100 0.355 0.000 1.059 36 Y CB 2.088 40.754 38.460 0.343 0.000 1.234 36 Y HN 0.286 nan 8.280 nan 0.000 0.461 37 Q N 2.479 122.428 119.800 0.249 0.000 2.333 37 Q HA 0.368 4.695 4.340 -0.022 0.000 0.267 37 Q C -1.485 174.507 176.000 -0.013 0.000 1.012 37 Q CA -0.904 54.841 55.803 -0.096 0.000 0.824 37 Q CB 1.750 30.393 28.738 -0.158 0.000 1.290 37 Q HN 0.793 nan 8.270 nan 0.000 0.449 38 Q N 3.890 123.644 119.800 -0.077 0.000 2.464 38 Q HA 0.304 4.631 4.340 -0.022 0.000 0.256 38 Q C -1.210 174.765 176.000 -0.042 0.000 1.020 38 Q CA -0.435 55.378 55.803 0.016 0.000 0.716 38 Q CB 1.091 29.914 28.738 0.141 0.000 1.230 38 Q HN 0.497 nan 8.270 nan 0.000 0.494 39 K N 3.125 123.505 120.400 -0.033 0.000 2.230 39 K HA 0.213 4.520 4.320 -0.022 0.000 0.253 39 K C -2.357 174.246 176.600 0.005 0.000 1.008 39 K CA -1.487 54.790 56.287 -0.016 0.000 0.910 39 K CB 0.203 32.705 32.500 0.004 0.000 0.994 39 K HN 0.414 nan 8.250 nan 0.000 0.495 40 P HA -0.042 nan 4.420 nan 0.000 0.263 40 P C 0.213 177.522 177.300 0.016 0.000 1.195 40 P CA 0.786 63.898 63.100 0.020 0.000 0.762 40 P CB 0.444 32.158 31.700 0.022 0.000 0.799 41 G N 1.468 110.277 108.800 0.016 0.000 2.168 41 G HA2 -0.234 3.713 3.960 -0.022 0.000 0.257 41 G HA3 -0.234 3.713 3.960 -0.022 0.000 0.257 41 G C 0.183 175.086 174.900 0.005 0.000 0.997 41 G CA 0.126 45.231 45.100 0.010 0.000 0.708 41 G HN 0.491 nan 8.290 nan 0.000 0.520 42 K N -0.168 120.236 120.400 0.006 0.000 2.352 42 K HA 0.681 4.988 4.320 -0.022 0.000 0.240 42 K C 0.342 176.941 176.600 -0.002 0.000 1.017 42 K CA -0.615 55.674 56.287 0.004 0.000 0.851 42 K CB 1.438 33.943 32.500 0.009 0.000 1.261 42 K HN 0.095 nan 8.250 nan 0.000 0.451 43 S N 1.880 117.577 115.700 -0.004 0.000 2.614 43 S HA 0.322 4.779 4.470 -0.022 0.000 0.265 43 S C -2.254 172.346 174.600 -0.001 0.000 1.303 43 S CA -0.883 57.307 58.200 -0.016 0.000 1.000 43 S CB 0.421 63.612 63.200 -0.015 0.000 0.935 43 S HN 0.296 nan 8.310 nan 0.000 0.551 44 P HA 0.246 nan 4.420 nan 0.000 0.272 44 P C -0.766 176.591 177.300 0.095 0.000 1.230 44 P CA -0.240 62.880 63.100 0.033 0.000 0.788 44 P CB 0.441 32.094 31.700 -0.078 0.000 0.949 45 Q N 0.878 120.788 119.800 0.185 0.000 2.359 45 Q HA 0.375 4.701 4.340 -0.022 0.000 0.274 45 Q C -0.969 175.208 176.000 0.295 0.000 1.074 45 Q CA -1.100 54.821 55.803 0.197 0.000 0.810 45 Q CB 2.171 30.984 28.738 0.125 0.000 1.342 45 Q HN 0.291 nan 8.270 nan 0.000 0.427 46 L N 2.395 123.755 121.223 0.228 0.000 2.462 46 L HA 0.053 4.380 4.340 -0.022 0.000 0.272 46 L C 0.256 177.161 176.870 0.057 0.000 1.166 46 L CA 0.487 55.339 54.840 0.020 0.000 0.880 46 L CB 0.190 42.097 42.059 -0.253 0.000 1.142 46 L HN 0.778 nan 8.230 nan 0.000 0.473 47 L N 5.745 126.976 121.223 0.012 0.000 2.435 47 L HA 0.492 4.819 4.340 -0.022 0.000 0.195 47 L C 0.138 177.079 176.870 0.118 0.000 1.072 47 L CA 0.749 55.617 54.840 0.047 0.000 0.833 47 L CB 0.339 42.408 42.059 0.017 0.000 1.081 47 L HN 0.556 nan 8.230 nan 0.000 0.485 48 I N -0.607 120.054 120.570 0.152 0.000 2.686 48 I HA 0.298 4.454 4.170 -0.022 0.000 0.295 48 I C -1.440 174.811 176.117 0.224 0.000 1.114 48 I CA -0.967 60.452 61.300 0.198 0.000 1.038 48 I CB 2.094 40.245 38.000 0.252 0.000 1.238 48 I HN 0.043 nan 8.210 nan 0.000 0.420 49 Y N 2.842 123.198 120.300 0.092 0.000 2.605 49 Y HA 0.554 5.092 4.550 -0.021 0.000 0.343 49 Y C 0.106 176.098 175.900 0.154 0.000 1.036 49 Y CA -1.708 56.453 58.100 0.102 0.000 1.065 49 Y CB 0.651 39.134 38.460 0.038 0.000 1.288 49 Y HN 0.585 nan 8.280 nan 0.000 0.481 50 N N 0.905 119.781 118.700 0.292 0.000 2.727 50 N HA -0.234 4.493 4.740 -0.022 0.000 0.249 50 N C 0.400 175.943 175.510 0.055 0.000 1.048 50 N CA 1.505 54.653 53.050 0.163 0.000 0.714 50 N CB -1.549 37.017 38.487 0.132 0.000 0.959 50 N HN 1.017 nan 8.380 nan 0.000 0.544 51 T N -2.376 112.221 114.554 0.071 0.000 12.380 51 T HA -0.308 4.029 4.350 -0.022 0.000 0.415 51 T C 0.506 175.312 174.700 0.177 0.000 1.471 51 T CA 2.246 64.440 62.100 0.157 0.000 2.420 51 T CB -1.065 67.932 68.868 0.215 0.000 2.818 51 T HN 0.698 nan 8.240 nan 0.000 0.798 52 D N 0.031 120.468 120.400 0.061 0.000 2.538 52 D HA 0.248 4.875 4.640 -0.022 0.000 0.241 52 D C -0.181 176.084 176.300 -0.057 0.000 1.297 52 D CA -0.031 53.989 54.000 0.033 0.000 0.804 52 D CB -0.011 40.811 40.800 0.036 0.000 1.122 52 D HN 0.396 nan 8.370 nan 0.000 0.519 53 T N 1.580 116.005 114.554 -0.214 0.000 2.743 53 T HA 0.368 4.705 4.350 -0.022 0.000 0.293 53 T C 0.001 174.542 174.700 -0.266 0.000 0.945 53 T CA -0.529 61.355 62.100 -0.361 0.000 1.030 53 T CB 0.916 69.305 68.868 -0.800 0.000 0.912 53 T HN -0.038 nan 8.240 nan 0.000 0.483 54 L N 3.786 124.982 121.223 -0.046 0.000 2.416 54 L HA 0.216 4.543 4.340 -0.022 0.000 0.272 54 L C 0.993 178.002 176.870 0.232 0.000 1.161 54 L CA 0.057 54.949 54.840 0.087 0.000 0.845 54 L CB 0.086 42.197 42.059 0.087 0.000 1.119 54 L HN 0.649 nan 8.230 nan 0.000 0.464 55 H N 1.380 120.566 119.070 0.193 0.000 2.671 55 H HA 0.123 4.665 4.556 -0.023 0.000 0.372 55 H C -0.419 174.983 175.328 0.123 0.000 1.227 55 H CA -0.766 55.421 56.048 0.232 0.000 1.426 55 H CB 0.893 30.748 29.762 0.155 0.000 1.480 55 H HN 0.613 nan 8.280 nan 0.000 0.611 56 T N 1.674 115.983 114.554 -0.409 0.000 2.905 56 T HA 0.091 4.428 4.350 -0.022 0.000 0.299 56 T C 1.241 175.811 174.700 -0.216 0.000 1.024 56 T CA 0.956 62.876 62.100 -0.300 0.000 1.151 56 T CB 0.106 68.754 68.868 -0.367 0.000 0.987 56 T HN 0.871 nan 8.240 nan 0.000 0.535 57 G N 2.148 110.898 108.800 -0.082 0.000 2.205 57 G HA2 -0.267 3.680 3.960 -0.022 0.000 0.261 57 G HA3 -0.267 3.680 3.960 -0.022 0.000 0.261 57 G C 0.280 175.182 174.900 0.003 0.000 0.980 57 G CA -0.021 45.057 45.100 -0.036 0.000 0.632 57 G HN 0.809 nan 8.290 nan 0.000 0.533 58 V N 4.048 123.968 119.914 0.010 0.000 2.521 58 V HA 0.373 4.480 4.120 -0.022 0.000 0.286 58 V C -0.574 175.587 176.094 0.113 0.000 1.034 58 V CA -0.791 61.526 62.300 0.028 0.000 1.045 58 V CB 0.990 32.811 31.823 -0.005 0.000 0.974 58 V HN 0.356 nan 8.190 nan 0.000 0.480 59 P HA 0.082 nan 4.420 nan 0.000 0.269 59 P C 0.815 178.254 177.300 0.232 0.000 1.215 59 P CA -0.136 63.091 63.100 0.211 0.000 0.780 59 P CB 0.803 32.644 31.700 0.235 0.000 0.898 60 S N 2.107 117.879 115.700 0.121 0.000 2.507 60 S HA -0.174 4.283 4.470 -0.022 0.000 0.235 60 S C 1.618 176.243 174.600 0.042 0.000 0.988 60 S CA 0.499 58.747 58.200 0.081 0.000 0.944 60 S CB -0.790 62.434 63.200 0.040 0.000 0.762 60 S HN 0.633 nan 8.310 nan 0.000 0.526 61 R N -0.216 120.283 120.500 -0.002 0.000 2.237 61 R HA 0.142 4.469 4.340 -0.022 0.000 0.219 61 R C -0.366 175.781 176.300 -0.254 0.000 1.080 61 R CA 0.358 56.367 56.100 -0.152 0.000 0.995 61 R CB -0.552 29.603 30.300 -0.241 0.000 0.875 61 R HN 0.403 nan 8.270 nan 0.000 0.462 62 F N 1.782 121.709 119.950 -0.039 0.000 2.394 62 F HA 0.320 4.836 4.527 -0.018 0.000 0.340 62 F C 0.439 176.197 175.800 -0.070 0.000 1.105 62 F CA -0.232 57.728 58.000 -0.067 0.000 1.124 62 F CB 1.717 40.699 39.000 -0.030 0.000 1.145 62 F HN 0.095 nan 8.300 nan 0.000 0.505 63 S N 1.383 117.116 115.700 0.056 0.000 2.541 63 S HA 0.887 5.344 4.470 -0.022 0.000 0.271 63 S C -0.800 173.775 174.600 -0.041 0.000 1.133 63 S CA -0.778 57.429 58.200 0.011 0.000 0.876 63 S CB 1.655 64.844 63.200 -0.019 0.000 1.105 63 S HN 0.955 nan 8.310 nan 0.000 0.470 64 G N 0.527 109.329 108.800 0.003 0.000 2.481 64 G HA2 0.784 4.731 3.960 -0.022 0.000 0.315 64 G HA3 0.784 4.731 3.960 -0.022 0.000 0.315 64 G C -0.658 174.294 174.900 0.086 0.000 1.231 64 G CA -0.428 44.694 45.100 0.036 0.000 0.968 64 G HN 1.668 nan 8.290 nan 0.000 0.482 65 S N -0.947 114.834 115.700 0.135 0.000 2.656 65 S HA 0.967 5.424 4.470 -0.022 0.000 0.273 65 S C -0.132 174.547 174.600 0.132 0.000 1.168 65 S CA -0.026 58.232 58.200 0.098 0.000 0.817 65 S CB 1.704 64.919 63.200 0.024 0.000 1.146 65 S HN 2.600 nan 8.310 nan 0.000 0.475 66 G N -0.193 108.600 108.800 -0.011 0.000 2.347 66 G HA2 0.498 4.445 3.960 -0.022 0.000 0.477 66 G HA3 0.498 4.445 3.960 -0.022 0.000 0.477 66 G C -0.694 173.965 174.900 -0.403 0.000 1.349 66 G CA 0.172 45.101 45.100 -0.285 0.000 1.000 66 G HN 2.385 nan 8.290 nan 0.000 0.605 67 S N -1.391 113.842 115.700 -0.777 0.000 2.627 67 S HA 0.918 5.375 4.470 -0.022 0.000 0.268 67 S C 1.099 175.371 174.600 -0.546 0.000 1.130 67 S CA 0.677 58.595 58.200 -0.470 0.000 0.819 67 S CB 1.119 64.186 63.200 -0.221 0.000 1.100 67 S HN 3.068 nan 8.310 nan 0.000 0.465 68 G N 1.630 110.233 108.800 -0.329 0.000 2.602 68 G HA2 -0.353 3.593 3.960 -0.022 0.000 0.310 68 G HA3 -0.353 3.593 3.960 -0.022 0.000 0.310 68 G C 0.938 175.718 174.900 -0.200 0.000 1.183 68 G CA 1.827 46.731 45.100 -0.326 0.000 0.979 68 G HN 2.344 nan 8.290 nan 0.000 0.545 69 T N -2.273 112.174 114.554 -0.178 0.000 3.054 69 T HA 0.529 4.866 4.350 -0.022 0.000 0.255 69 T C 0.721 175.418 174.700 -0.004 0.000 1.035 69 T CA 1.428 63.511 62.100 -0.029 0.000 0.941 69 T CB 0.725 69.556 68.868 -0.062 0.000 1.026 69 T HN 0.660 nan 8.240 nan 0.000 0.533 70 Q N 0.698 120.330 119.800 -0.280 0.000 2.333 70 Q HA 0.606 4.933 4.340 -0.022 0.000 0.265 70 Q C -1.955 173.710 176.000 -0.559 0.000 0.989 70 Q CA -0.802 54.858 55.803 -0.238 0.000 0.842 70 Q CB 0.878 29.513 28.738 -0.171 0.000 1.262 70 Q HN 0.510 nan 8.270 nan 0.000 0.451 71 Y N 0.304 120.645 120.300 0.069 0.000 2.581 71 Y HA 0.771 5.307 4.550 -0.024 0.000 0.345 71 Y C -0.238 175.829 175.900 0.279 0.000 1.036 71 Y CA -0.728 57.468 58.100 0.160 0.000 1.042 71 Y CB 2.526 41.084 38.460 0.164 0.000 1.289 71 Y HN 0.669 nan 8.280 nan 0.000 0.471 72 S N 1.071 117.040 115.700 0.448 0.000 2.550 72 S HA 0.745 5.202 4.470 -0.022 0.000 0.270 72 S C -2.197 172.386 174.600 -0.028 0.000 1.145 72 S CA -0.799 57.553 58.200 0.254 0.000 0.852 72 S CB 2.031 65.273 63.200 0.070 0.000 1.119 72 S HN 0.669 nan 8.310 nan 0.000 0.465 73 L N 1.166 122.098 121.223 -0.486 0.000 2.346 73 L HA 0.799 5.126 4.340 -0.022 0.000 0.276 73 L C -0.719 175.886 176.870 -0.441 0.000 1.006 73 L CA -0.291 54.075 54.840 -0.789 0.000 0.817 73 L CB 1.629 42.696 42.059 -1.653 0.000 1.272 73 L HN 0.965 nan 8.230 nan 0.000 0.421 74 K N 5.180 125.397 120.400 -0.306 0.000 2.371 74 K HA 0.673 4.980 4.320 -0.022 0.000 0.251 74 K C -1.651 174.784 176.600 -0.276 0.000 0.934 74 K CA -0.600 55.539 56.287 -0.246 0.000 0.798 74 K CB 1.468 33.868 32.500 -0.167 0.000 1.204 74 K HN 0.722 nan 8.250 nan 0.000 0.427 75 I N 3.924 124.293 120.570 -0.335 0.000 2.410 75 I HA 0.225 4.382 4.170 -0.022 0.000 0.286 75 I C -0.745 175.166 176.117 -0.344 0.000 1.009 75 I CA -1.149 59.857 61.300 -0.489 0.000 1.111 75 I CB 1.578 39.227 38.000 -0.585 0.000 1.262 75 I HN 0.645 nan 8.210 nan 0.000 0.443 76 N N 2.963 121.478 118.700 -0.309 0.000 2.487 76 N HA 0.355 5.082 4.740 -0.022 0.000 0.292 76 N C -0.235 175.158 175.510 -0.196 0.000 1.108 76 N CA -0.584 52.343 53.050 -0.204 0.000 0.956 76 N CB 1.582 39.981 38.487 -0.147 0.000 1.176 76 N HN 0.466 nan 8.380 nan 0.000 0.484 77 S N 0.218 115.833 115.700 -0.141 0.000 3.572 77 S HA -0.149 4.308 4.470 -0.022 0.000 0.394 77 S C -0.077 174.445 174.600 -0.131 0.000 0.923 77 S CA -0.188 57.944 58.200 -0.113 0.000 1.291 77 S CB -1.189 61.955 63.200 -0.093 0.000 0.914 77 S HN 0.690 nan 8.310 nan 0.000 0.545 78 L N 1.886 123.028 121.223 -0.135 0.000 2.615 78 L HA 0.029 4.356 4.340 -0.022 0.000 0.284 78 L C 0.730 177.556 176.870 -0.073 0.000 1.237 78 L CA 1.536 56.301 54.840 -0.124 0.000 0.905 78 L CB 0.229 42.232 42.059 -0.094 0.000 1.149 78 L HN 0.612 nan 8.230 nan 0.000 0.499 79 Q N 2.034 121.804 119.800 -0.050 0.000 2.297 79 Q HA 0.232 4.559 4.340 -0.022 0.000 0.268 79 Q C 1.167 177.178 176.000 0.017 0.000 1.045 79 Q CA -0.075 55.721 55.803 -0.013 0.000 0.861 79 Q CB 1.863 30.602 28.738 0.001 0.000 1.344 79 Q HN 0.813 nan 8.270 nan 0.000 0.452 80 S N 0.216 115.924 115.700 0.014 0.000 2.387 80 S HA -0.259 4.198 4.470 -0.022 0.000 0.230 80 S C 1.407 176.036 174.600 0.048 0.000 1.035 80 S CA 1.887 60.099 58.200 0.020 0.000 1.014 80 S CB -0.375 62.826 63.200 0.002 0.000 0.836 80 S HN 0.802 nan 8.310 nan 0.000 0.466 81 E N 1.175 121.413 120.200 0.062 0.000 2.472 81 E HA -0.152 4.185 4.350 -0.022 0.000 0.200 81 E C 0.432 177.120 176.600 0.147 0.000 1.046 81 E CA 1.107 57.559 56.400 0.088 0.000 0.871 81 E CB -0.394 29.360 29.700 0.090 0.000 0.806 81 E HN 0.514 nan 8.360 nan 0.000 0.533 82 D N 1.129 121.632 120.400 0.173 0.000 2.340 82 D HA 0.041 4.668 4.640 -0.022 0.000 0.220 82 D C 0.182 176.659 176.300 0.295 0.000 1.039 82 D CA 0.087 54.266 54.000 0.299 0.000 0.866 82 D CB 0.428 41.375 40.800 0.245 0.000 0.913 82 D HN 0.016 nan 8.370 nan 0.000 0.523 83 V N 1.328 121.346 119.914 0.173 0.000 2.493 83 V HA 0.402 4.509 4.120 -0.022 0.000 0.292 83 V C 0.602 176.767 176.094 0.118 0.000 1.016 83 V CA 0.287 62.676 62.300 0.148 0.000 1.097 83 V CB 0.170 32.044 31.823 0.084 0.000 0.947 83 V HN 0.294 nan 8.190 nan 0.000 0.479 84 A N 4.610 127.501 122.820 0.118 0.000 2.415 84 A HA 0.679 4.986 4.320 -0.022 0.000 0.294 84 A C -0.692 176.838 177.584 -0.090 0.000 1.019 84 A CA -0.566 51.437 52.037 -0.057 0.000 0.603 84 A CB 0.855 19.689 19.000 -0.277 0.000 1.382 84 A HN 0.532 nan 8.150 nan 0.000 0.483 85 S N -0.435 115.145 115.700 -0.200 0.000 2.509 85 S HA 0.742 5.199 4.470 -0.022 0.000 0.297 85 S C -1.530 172.782 174.600 -0.480 0.000 1.118 85 S CA -0.032 58.031 58.200 -0.228 0.000 1.074 85 S CB 0.531 63.629 63.200 -0.171 0.000 1.038 85 S HN 0.425 nan 8.310 nan 0.000 0.498 86 Y N 1.416 121.544 120.300 -0.285 0.000 2.393 86 Y HA 0.622 5.167 4.550 -0.008 0.000 0.341 86 Y C -0.649 175.114 175.900 -0.228 0.000 0.988 86 Y CA -0.835 57.230 58.100 -0.058 0.000 1.078 86 Y CB 1.127 39.647 38.460 0.099 0.000 1.203 86 Y HN 0.529 nan 8.280 nan 0.000 0.453 87 F N 1.872 122.142 119.950 0.533 0.000 2.556 87 F HA 0.576 5.095 4.527 -0.013 0.000 0.314 87 F C -0.076 175.979 175.800 0.425 0.000 1.106 87 F CA -1.240 57.027 58.000 0.445 0.000 0.911 87 F CB 1.216 40.411 39.000 0.325 0.000 1.190 87 F HN 0.583 nan 8.300 nan 0.000 0.448 88 c N 1.519 120.256 118.600 0.229 0.000 2.335 88 c HA 0.865 5.422 4.570 -0.022 0.000 0.363 88 c C -0.580 173.514 174.090 0.006 0.000 1.198 88 c CA -0.470 55.627 56.329 -0.386 0.000 2.279 88 c CB 1.531 43.377 42.510 -1.108 0.000 2.334 88 c HN 0.903 nan 8.230 nan 0.000 0.559 89 Q N 0.921 120.612 119.800 -0.181 0.000 2.352 89 Q HA 0.346 4.673 4.340 -0.022 0.000 0.270 89 Q C -1.584 174.253 176.000 -0.272 0.000 1.006 89 Q CA -0.171 55.491 55.803 -0.236 0.000 0.880 89 Q CB 1.983 30.524 28.738 -0.329 0.000 1.392 89 Q HN 1.119 nan 8.270 nan 0.000 0.401 90 H N 0.898 119.796 119.070 -0.287 0.000 2.525 90 H HA 0.560 5.102 4.556 -0.023 0.000 0.340 90 H C -1.042 174.168 175.328 -0.197 0.000 1.168 90 H CA -0.353 55.495 56.048 -0.332 0.000 1.247 90 H CB 0.764 30.369 29.762 -0.262 0.000 1.568 90 H HN 0.609 nan 8.280 nan 0.000 0.536 91 Y N 1.570 121.821 120.300 -0.083 0.000 2.658 91 Y HA 0.268 4.805 4.550 -0.022 0.000 0.273 91 Y C -0.097 175.822 175.900 0.033 0.000 0.992 91 Y CA -1.171 56.830 58.100 -0.166 0.000 1.105 91 Y CB -0.817 37.529 38.460 -0.190 0.000 1.188 91 Y HN 0.556 nan 8.280 nan 0.000 0.616 92 F N 1.647 121.668 119.950 0.118 0.000 2.187 92 F HA 0.604 5.119 4.527 -0.020 0.000 0.295 92 F C 1.073 176.867 175.800 -0.011 0.000 1.091 92 F CA 0.988 59.001 58.000 0.022 0.000 1.308 92 F CB -0.022 38.965 39.000 -0.022 0.000 1.030 92 F HN 0.290 nan 8.300 nan 0.000 0.487 93 G N -2.183 106.550 108.800 -0.113 0.000 2.827 93 G HA2 0.429 4.376 3.960 -0.022 0.000 0.296 93 G HA3 0.429 4.376 3.960 -0.022 0.000 0.296 93 G C -2.140 172.577 174.900 -0.305 0.000 1.362 93 G CA -0.674 44.263 45.100 -0.272 0.000 0.809 93 G HN -0.015 nan 8.290 nan 0.000 0.522 94 Y N 1.013 121.332 120.300 0.030 0.000 2.393 94 Y HA 0.550 5.088 4.550 -0.020 0.000 0.341 94 Y C -1.483 174.445 175.900 0.048 0.000 0.988 94 Y CA -1.507 56.611 58.100 0.031 0.000 1.078 94 Y CB 1.702 40.157 38.460 -0.008 0.000 1.203 94 Y HN 0.375 nan 8.280 nan 0.000 0.453 95 P HA 0.324 nan 4.420 nan 0.000 0.274 95 P C -0.846 176.466 177.300 0.021 0.000 1.231 95 P CA -0.661 62.516 63.100 0.127 0.000 0.790 95 P CB 1.096 32.854 31.700 0.096 0.000 0.951 96 R N 0.363 120.782 120.500 -0.135 0.000 2.641 96 R HA 0.533 4.859 4.340 -0.022 0.000 0.269 96 R C 0.102 176.197 176.300 -0.341 0.000 1.074 96 R CA 0.401 56.230 56.100 -0.451 0.000 1.133 96 R CB 0.188 30.242 30.300 -0.410 0.000 1.029 96 R HN 0.488 nan 8.270 nan 0.000 0.488 97 T N 2.119 116.363 114.554 -0.517 0.000 2.916 97 T HA 0.482 4.819 4.350 -0.022 0.000 0.298 97 T C -0.913 173.679 174.700 -0.180 0.000 1.031 97 T CA -0.556 61.466 62.100 -0.131 0.000 0.993 97 T CB 0.829 69.793 68.868 0.161 0.000 1.045 97 T HN 0.184 nan 8.240 nan 0.000 0.454 98 F N 1.166 121.105 119.950 -0.019 0.000 2.399 98 F HA 0.642 5.154 4.527 -0.024 0.000 0.328 98 F C 1.312 177.159 175.800 0.079 0.000 1.084 98 F CA -0.298 57.711 58.000 0.014 0.000 1.053 98 F CB 1.087 40.064 39.000 -0.038 0.000 1.209 98 F HN 0.742 nan 8.300 nan 0.000 0.502 99 G N 0.288 109.298 108.800 0.349 0.000 2.599 99 G HA2 0.370 4.317 3.960 -0.022 0.000 0.264 99 G HA3 0.370 4.317 3.960 -0.022 0.000 0.264 99 G C 0.977 176.085 174.900 0.348 0.000 1.200 99 G CA -0.274 44.985 45.100 0.266 0.000 0.896 99 G HN 0.921 nan 8.290 nan 0.000 0.536 100 G N -1.304 107.652 108.800 0.259 0.000 2.598 100 G HA2 0.455 4.402 3.960 -0.022 0.000 0.215 100 G HA3 0.455 4.402 3.960 -0.022 0.000 0.215 100 G C 1.007 176.095 174.900 0.314 0.000 1.131 100 G CA 0.990 46.246 45.100 0.260 0.000 0.785 100 G HN 1.983 nan 8.290 nan 0.000 0.539 101 G N -2.057 106.882 108.800 0.231 0.000 2.663 101 G HA2 0.167 4.114 3.960 -0.022 0.000 0.686 101 G HA3 0.167 4.114 3.960 -0.022 0.000 0.686 101 G C -0.627 174.215 174.900 -0.096 0.000 1.246 101 G CA -0.363 44.612 45.100 -0.208 0.000 0.795 101 G HN 0.623 nan 8.290 nan 0.000 0.627 102 T N 1.317 115.782 114.554 -0.149 0.000 2.881 102 T HA 0.529 4.866 4.350 -0.022 0.000 0.291 102 T C 0.045 174.752 174.700 0.011 0.000 0.990 102 T CA -0.588 61.517 62.100 0.008 0.000 0.976 102 T CB 1.612 70.533 68.868 0.088 0.000 0.970 102 T HN 0.701 nan 8.240 nan 0.000 0.438 103 K N 3.590 124.011 120.400 0.034 0.000 2.253 103 K HA 0.505 4.811 4.320 -0.022 0.000 0.277 103 K C -0.951 175.715 176.600 0.110 0.000 1.053 103 K CA -0.767 55.557 56.287 0.062 0.000 0.892 103 K CB 0.483 33.018 32.500 0.059 0.000 1.102 103 K HN 0.317 nan 8.250 nan 0.000 0.469 104 L N 4.309 125.630 121.223 0.163 0.000 2.272 104 L HA 0.382 4.709 4.340 -0.022 0.000 0.289 104 L C -1.006 175.956 176.870 0.154 0.000 1.032 104 L CA 0.255 55.195 54.840 0.166 0.000 0.810 104 L CB 1.240 43.440 42.059 0.235 0.000 1.205 104 L HN 0.705 nan 8.230 nan 0.000 0.422 105 E N 3.043 123.329 120.200 0.144 0.000 2.359 105 E HA 0.440 4.777 4.350 -0.022 0.000 0.266 105 E C -1.349 175.333 176.600 0.136 0.000 0.920 105 E CA -1.033 55.462 56.400 0.158 0.000 0.788 105 E CB 2.317 32.159 29.700 0.237 0.000 1.279 105 E HN 0.406 nan 8.360 nan 0.000 0.438 109 R N -0.536 119.611 120.500 -0.590 0.000 2.762 109 R HA 0.746 5.073 4.340 -0.022 0.000 0.271 109 R C -1.498 174.598 176.300 -0.339 0.000 1.038 109 R CA -0.891 54.938 56.100 -0.450 0.000 0.906 109 R CB 0.363 30.348 30.300 -0.526 0.000 1.259 109 R HN 0.532 nan 8.270 nan 0.000 0.457 110 A N 0.838 123.566 122.820 -0.153 0.000 2.445 110 A HA 0.289 4.596 4.320 -0.022 0.000 0.242 110 A C -0.620 177.028 177.584 0.107 0.000 1.075 110 A CA -0.119 51.915 52.037 -0.006 0.000 0.777 110 A CB -0.242 18.761 19.000 0.006 0.000 1.013 110 A HN 0.620 nan 8.150 nan 0.000 0.493 111 D N 0.418 120.949 120.400 0.218 0.000 2.449 111 D HA 0.418 5.045 4.640 -0.022 0.000 0.236 111 D C 0.147 176.606 176.300 0.266 0.000 1.149 111 D CA 1.589 55.791 54.000 0.336 0.000 0.878 111 D CB 0.792 41.736 40.800 0.239 0.000 1.198 111 D HN 0.771 nan 8.370 nan 0.000 0.446 112 A N 0.915 123.938 122.820 0.337 0.000 2.427 112 A HA 0.676 4.983 4.320 -0.022 0.000 0.298 112 A C -0.525 177.195 177.584 0.226 0.000 1.036 112 A CA -0.669 51.506 52.037 0.231 0.000 0.701 112 A CB 1.458 20.573 19.000 0.191 0.000 1.250 112 A HN 0.543 nan 8.150 nan 0.000 0.412 113 A N 3.772 126.678 122.820 0.143 0.000 2.371 113 A HA 0.756 5.063 4.320 -0.022 0.000 0.257 113 A C -2.208 175.387 177.584 0.018 0.000 1.089 113 A CA -1.353 50.722 52.037 0.063 0.000 0.794 113 A CB -0.215 18.826 19.000 0.068 0.000 1.029 113 A HN 0.615 nan 8.150 nan 0.000 0.488 114 P HA 0.204 nan 4.420 nan 0.000 0.274 114 P C -0.520 176.786 177.300 0.010 0.000 1.231 114 P CA 0.036 63.137 63.100 0.002 0.000 0.790 114 P CB 0.778 32.359 31.700 -0.198 0.000 0.951 115 T N 1.833 116.420 114.554 0.055 0.000 2.749 115 T HA 0.318 4.655 4.350 -0.022 0.000 0.287 115 T C 0.064 174.783 174.700 0.030 0.000 0.970 115 T CA -0.304 61.817 62.100 0.035 0.000 0.980 115 T CB 0.392 69.290 68.868 0.050 0.000 0.924 115 T HN 0.092 nan 8.240 nan 0.000 0.456 116 V N 3.540 123.450 119.914 -0.006 0.000 2.483 116 V HA 0.650 4.757 4.120 -0.022 0.000 0.295 116 V C 0.045 176.116 176.094 -0.038 0.000 1.035 116 V CA -0.646 61.639 62.300 -0.024 0.000 0.896 116 V CB 1.817 33.599 31.823 -0.069 0.000 0.986 116 V HN 0.936 nan 8.190 nan 0.000 0.447 117 S N 4.432 120.110 115.700 -0.037 0.000 2.541 117 S HA 0.699 5.155 4.470 -0.022 0.000 0.280 117 S C -0.745 173.721 174.600 -0.223 0.000 1.112 117 S CA -0.441 57.660 58.200 -0.164 0.000 0.925 117 S CB 2.068 65.181 63.200 -0.145 0.000 1.067 117 S HN 0.696 nan 8.310 nan 0.000 0.479 118 I N 2.355 122.709 120.570 -0.360 0.000 2.530 118 I HA 0.678 4.835 4.170 -0.022 0.000 0.297 118 I C -1.940 173.910 176.117 -0.445 0.000 1.011 118 I CA -1.065 60.147 61.300 -0.147 0.000 1.107 118 I CB 1.005 39.081 38.000 0.126 0.000 1.285 118 I HN 0.579 nan 8.210 nan 0.000 0.436 119 F N 7.488 127.531 119.950 0.156 0.000 2.547 119 F HA 0.557 5.070 4.527 -0.022 0.000 0.316 119 F C -2.240 173.448 175.800 -0.186 0.000 1.121 119 F CA -1.962 56.012 58.000 -0.043 0.000 0.911 119 F CB 1.695 40.684 39.000 -0.018 0.000 1.179 119 F HN 0.252 nan 8.300 nan 0.000 0.443 120 P HA 0.247 nan 4.420 nan 0.000 0.276 120 P C -2.723 174.403 177.300 -0.291 0.000 1.252 120 P CA -1.639 61.047 63.100 -0.689 0.000 0.802 120 P CB 0.464 31.492 31.700 -1.121 0.000 1.035 121 P HA 0.031 nan 4.420 nan 0.000 0.272 121 P C 0.124 177.288 177.300 -0.227 0.000 1.223 121 P CA 0.119 63.022 63.100 -0.329 0.000 0.784 121 P CB 0.243 31.606 31.700 -0.563 0.000 0.923 122 S N 0.638 116.244 115.700 -0.157 0.000 2.592 122 S HA 0.125 4.582 4.470 -0.022 0.000 0.271 122 S C 1.400 175.949 174.600 -0.085 0.000 1.326 122 S CA -0.391 57.747 58.200 -0.102 0.000 1.024 122 S CB 0.319 63.470 63.200 -0.083 0.000 0.921 122 S HN 0.378 nan 8.310 nan 0.000 0.527 123 S N 0.864 116.535 115.700 -0.048 0.000 2.383 123 S HA -0.169 4.288 4.470 -0.022 0.000 0.229 123 S C 1.756 176.338 174.600 -0.030 0.000 1.030 123 S CA 1.480 59.666 58.200 -0.024 0.000 1.002 123 S CB -0.590 62.606 63.200 -0.007 0.000 0.829 123 S HN 0.909 nan 8.310 nan 0.000 0.467 124 E N 1.117 121.295 120.200 -0.036 0.000 2.058 124 E HA -0.270 4.067 4.350 -0.022 0.000 0.194 124 E C 2.265 178.839 176.600 -0.043 0.000 0.997 124 E CA 1.329 57.708 56.400 -0.035 0.000 0.801 124 E CB -0.171 29.507 29.700 -0.036 0.000 0.746 124 E HN 0.597 nan 8.360 nan 0.000 0.450 125 Q N -0.135 119.628 119.800 -0.062 0.000 2.124 125 Q HA -0.160 4.166 4.340 -0.022 0.000 0.202 125 Q C 2.204 178.165 176.000 -0.066 0.000 0.977 125 Q CA 0.931 56.692 55.803 -0.070 0.000 0.850 125 Q CB 0.041 28.721 28.738 -0.097 0.000 0.901 125 Q HN 0.322 nan 8.270 nan 0.000 0.429 126 L N 0.597 121.779 121.223 -0.069 0.000 2.127 126 L HA -0.167 4.160 4.340 -0.022 0.000 0.211 126 L C 2.497 179.358 176.870 -0.015 0.000 1.089 126 L CA 1.703 56.517 54.840 -0.043 0.000 0.757 126 L CB -1.782 40.269 42.059 -0.014 0.000 0.899 126 L HN 0.340 nan 8.230 nan 0.000 0.434 127 A N 0.247 123.058 122.820 -0.015 0.000 1.986 127 A HA -0.236 4.071 4.320 -0.022 0.000 0.220 127 A C 2.485 180.063 177.584 -0.009 0.000 1.171 127 A CA 2.026 54.059 52.037 -0.007 0.000 0.640 127 A CB -0.579 18.415 19.000 -0.010 0.000 0.811 127 A HN 0.591 nan 8.150 nan 0.000 0.451 128 S N -2.070 113.620 115.700 -0.018 0.000 2.481 128 S HA 0.310 4.767 4.470 -0.022 0.000 0.231 128 S C 1.529 176.122 174.600 -0.012 0.000 0.996 128 S CA 1.275 59.465 58.200 -0.017 0.000 0.942 128 S CB -0.327 62.858 63.200 -0.025 0.000 0.768 128 S HN 1.985 nan 8.310 nan 0.000 0.520 129 G N -0.377 108.418 108.800 -0.008 0.000 2.176 129 G HA2 0.017 3.964 3.960 -0.022 0.000 0.232 129 G HA3 0.017 3.964 3.960 -0.022 0.000 0.232 129 G C 0.261 175.159 174.900 -0.002 0.000 0.986 129 G CA -0.216 44.885 45.100 0.002 0.000 0.643 129 G HN 1.210 nan 8.290 nan 0.000 0.522 130 G N -0.856 107.931 108.800 -0.022 0.000 2.533 130 G HA2 0.955 4.902 3.960 -0.022 0.000 0.304 130 G HA3 0.955 4.902 3.960 -0.022 0.000 0.304 130 G C -0.580 174.272 174.900 -0.080 0.000 1.263 130 G CA 0.069 45.147 45.100 -0.037 0.000 0.964 130 G HN 1.616 nan 8.290 nan 0.000 0.479 131 A N 0.105 122.858 122.820 -0.111 0.000 2.422 131 A HA 0.818 5.124 4.320 -0.022 0.000 0.302 131 A C -0.485 176.974 177.584 -0.209 0.000 1.041 131 A CA -0.545 51.358 52.037 -0.225 0.000 0.708 131 A CB 1.835 20.610 19.000 -0.376 0.000 1.257 131 A HN 0.861 nan 8.150 nan 0.000 0.414 132 S N 0.647 116.215 115.700 -0.221 0.000 2.552 132 S HA 0.585 5.042 4.470 -0.022 0.000 0.314 132 S C -0.564 173.933 174.600 -0.173 0.000 1.099 132 S CA -0.453 57.644 58.200 -0.172 0.000 1.070 132 S CB 1.433 64.566 63.200 -0.111 0.000 0.998 132 S HN 0.689 nan 8.310 nan 0.000 0.474 133 V N 3.808 123.617 119.914 -0.175 0.000 2.435 133 V HA 0.567 4.674 4.120 -0.022 0.000 0.290 133 V C -0.272 175.899 176.094 0.128 0.000 1.030 133 V CA -0.646 61.635 62.300 -0.031 0.000 0.881 133 V CB 1.549 33.325 31.823 -0.079 0.000 0.983 133 V HN 0.638 nan 8.190 nan 0.000 0.445 134 V N 3.686 123.824 119.914 0.372 0.000 2.555 134 V HA 0.466 4.573 4.120 -0.022 0.000 0.302 134 V C -0.359 176.109 176.094 0.624 0.000 1.038 134 V CA -0.482 62.097 62.300 0.464 0.000 0.887 134 V CB 1.895 33.890 31.823 0.287 0.000 0.991 134 V HN 1.027 nan 8.190 nan 0.000 0.434 135 c N 6.880 125.810 118.600 0.551 0.000 2.369 135 c HA 0.728 5.285 4.570 -0.022 0.000 0.322 135 c C -0.570 173.655 174.090 0.225 0.000 1.258 135 c CA -0.544 55.947 56.329 0.271 0.000 1.487 135 c CB -0.228 42.230 42.510 -0.087 0.000 2.165 135 c HN 0.864 nan 8.230 nan 0.000 0.483 136 L N 5.914 127.265 121.223 0.214 0.000 2.325 136 L HA 0.659 4.986 4.340 -0.022 0.000 0.278 136 L C -1.034 175.909 176.870 0.120 0.000 1.023 136 L CA -0.714 54.243 54.840 0.196 0.000 0.811 136 L CB 1.561 43.779 42.059 0.266 0.000 1.249 136 L HN 0.410 nan 8.230 nan 0.000 0.431 137 L N 3.494 124.799 121.223 0.138 0.000 2.388 137 L HA 0.449 4.776 4.340 -0.022 0.000 0.267 137 L C -0.509 176.541 176.870 0.301 0.000 0.995 137 L CA -0.438 54.473 54.840 0.119 0.000 0.864 137 L CB 0.853 42.893 42.059 -0.032 0.000 1.216 137 L HN 0.460 nan 8.230 nan 0.000 0.430 138 N N 2.937 121.776 118.700 0.231 0.000 2.417 138 N HA 0.412 5.138 4.740 -0.022 0.000 0.300 138 N C -0.219 175.405 175.510 0.190 0.000 1.102 138 N CA -0.544 52.630 53.050 0.207 0.000 0.886 138 N CB 1.596 40.157 38.487 0.125 0.000 1.203 138 N HN 0.379 nan 8.380 nan 0.000 0.496 139 N N 0.589 119.334 118.700 0.075 0.000 2.696 139 N HA -0.201 4.526 4.740 -0.022 0.000 0.256 139 N C -0.979 174.579 175.510 0.080 0.000 1.031 139 N CA 0.751 53.807 53.050 0.010 0.000 0.730 139 N CB -1.422 37.084 38.487 0.031 0.000 0.894 139 N HN 0.475 nan 8.380 nan 0.000 0.544 140 F N -1.204 118.781 119.950 0.059 0.000 2.575 140 F HA 0.838 5.351 4.527 -0.024 0.000 0.330 140 F C -0.361 175.588 175.800 0.248 0.000 1.056 140 F CA -1.346 56.670 58.000 0.027 0.000 0.964 140 F CB 1.226 40.072 39.000 -0.255 0.000 1.258 140 F HN 0.029 nan 8.300 nan 0.000 0.484 141 Y N 1.831 122.380 120.300 0.415 0.000 2.480 141 Y HA 0.463 4.996 4.550 -0.028 0.000 0.329 141 Y C -2.958 173.256 175.900 0.523 0.000 1.127 141 Y CA -2.207 56.156 58.100 0.438 0.000 1.037 141 Y CB 2.332 40.930 38.460 0.229 0.000 1.320 141 Y HN 0.551 nan 8.280 nan 0.000 0.446 142 P HA 0.105 nan 4.420 nan 0.000 0.277 142 P C -0.128 177.097 177.300 -0.125 0.000 1.276 142 P CA -0.108 62.465 63.100 -0.879 0.000 0.788 142 P CB 1.351 32.693 31.700 -0.597 0.000 1.114 143 K N -0.109 120.072 120.400 -0.365 0.000 2.148 143 K HA -0.146 4.161 4.320 -0.022 0.000 0.204 143 K C 0.400 177.012 176.600 0.021 0.000 1.050 143 K CA 0.855 56.938 56.287 -0.340 0.000 0.942 143 K CB -0.618 31.319 32.500 -0.939 0.000 0.724 143 K HN 0.395 nan 8.250 nan 0.000 0.446 144 D N 0.902 121.264 120.400 -0.063 0.000 2.472 144 D HA 0.073 4.700 4.640 -0.022 0.000 0.248 144 D C -0.662 175.640 176.300 0.004 0.000 1.174 144 D CA 0.586 54.557 54.000 -0.047 0.000 0.883 144 D CB 0.302 41.044 40.800 -0.096 0.000 1.149 144 D HN 0.256 nan 8.370 nan 0.000 0.488 145 I N 1.952 122.506 120.570 -0.027 0.000 2.984 145 I HA 0.367 4.524 4.170 -0.022 0.000 0.303 145 I C -1.606 174.460 176.117 -0.085 0.000 1.381 145 I CA -0.459 60.790 61.300 -0.084 0.000 0.988 145 I CB 1.866 39.672 38.000 -0.323 0.000 1.307 145 I HN 0.352 nan 8.210 nan 0.000 0.460 146 S N 3.617 119.259 115.700 -0.097 0.000 2.549 146 S HA 0.842 5.299 4.470 -0.022 0.000 0.280 146 S C -1.689 172.853 174.600 -0.097 0.000 1.109 146 S CA -0.437 57.720 58.200 -0.071 0.000 0.905 146 S CB 1.896 65.064 63.200 -0.053 0.000 1.081 146 S HN 0.394 nan 8.310 nan 0.000 0.477 147 V N 3.979 123.846 119.914 -0.079 0.000 2.656 147 V HA 0.635 4.742 4.120 -0.022 0.000 0.307 147 V C -0.408 175.624 176.094 -0.103 0.000 1.051 147 V CA -0.812 61.406 62.300 -0.136 0.000 0.893 147 V CB 1.894 33.628 31.823 -0.148 0.000 0.999 147 V HN 0.839 nan 8.190 nan 0.000 0.426 148 K N 3.036 123.335 120.400 -0.169 0.000 2.426 148 K HA 0.461 4.768 4.320 -0.022 0.000 0.254 148 K C -1.876 174.637 176.600 -0.146 0.000 0.936 148 K CA -0.532 55.709 56.287 -0.077 0.000 0.801 148 K CB 1.549 34.018 32.500 -0.052 0.000 1.139 148 K HN 0.635 nan 8.250 nan 0.000 0.424 149 W N 3.379 124.677 121.300 -0.003 0.000 2.438 149 W HA 0.413 5.060 4.660 -0.022 0.000 0.324 149 W C -0.134 176.365 176.519 -0.032 0.000 1.119 149 W CA -0.444 56.902 57.345 0.002 0.000 1.221 149 W CB 1.438 30.917 29.460 0.031 0.000 1.253 149 W HN 0.280 nan 8.180 nan 0.000 0.555 150 K N 3.507 124.028 120.400 0.201 0.000 2.422 150 K HA 0.612 4.919 4.320 -0.022 0.000 0.251 150 K C -1.211 175.355 176.600 -0.056 0.000 0.933 150 K CA -0.890 55.420 56.287 0.038 0.000 0.798 150 K CB 2.320 34.803 32.500 -0.029 0.000 1.238 150 K HN 0.333 nan 8.250 nan 0.000 0.428 151 I N 2.236 122.692 120.570 -0.191 0.000 2.436 151 I HA 0.132 4.289 4.170 -0.022 0.000 0.289 151 I C -0.557 175.339 176.117 -0.370 0.000 1.010 151 I CA -0.540 60.491 61.300 -0.450 0.000 1.098 151 I CB 1.770 39.444 38.000 -0.542 0.000 1.266 151 I HN 0.645 nan 8.210 nan 0.000 0.434 152 D N 5.450 125.634 120.400 -0.360 0.000 2.701 152 D HA -0.206 4.420 4.640 -0.022 0.000 0.235 152 D C 1.202 177.421 176.300 -0.135 0.000 1.155 152 D CA 1.734 55.617 54.000 -0.196 0.000 0.649 152 D CB -0.787 39.954 40.800 -0.097 0.000 1.050 152 D HN 1.159 nan 8.370 nan 0.000 0.425 153 G N -1.020 107.698 108.800 -0.137 0.000 2.184 153 G HA2 -0.306 3.641 3.960 -0.022 0.000 0.264 153 G HA3 -0.306 3.641 3.960 -0.022 0.000 0.264 153 G C 0.302 175.156 174.900 -0.077 0.000 0.975 153 G CA 0.809 45.854 45.100 -0.092 0.000 0.642 153 G HN 1.022 nan 8.290 nan 0.000 0.536 154 S N -0.113 115.530 115.700 -0.095 0.000 2.454 154 S HA 0.551 5.008 4.470 -0.022 0.000 0.306 154 S C 0.086 174.649 174.600 -0.061 0.000 1.100 154 S CA 0.095 58.252 58.200 -0.072 0.000 1.087 154 S CB 1.519 64.674 63.200 -0.074 0.000 1.019 154 S HN 0.495 nan 8.310 nan 0.000 0.480 155 E N 2.159 122.343 120.200 -0.028 0.000 2.452 155 E HA 0.042 4.379 4.350 -0.022 0.000 0.261 155 E C -0.329 176.278 176.600 0.011 0.000 0.987 155 E CA -0.023 56.381 56.400 0.006 0.000 0.926 155 E CB 0.440 30.147 29.700 0.012 0.000 0.934 155 E HN 0.457 nan 8.360 nan 0.000 0.452 156 R N 3.258 123.791 120.500 0.056 0.000 2.320 156 R HA 0.130 4.457 4.340 -0.022 0.000 0.319 156 R C -0.079 176.267 176.300 0.077 0.000 0.969 156 R CA -0.127 55.998 56.100 0.040 0.000 0.857 156 R CB 0.810 31.122 30.300 0.020 0.000 1.160 156 R HN 0.585 nan 8.270 nan 0.000 0.491 157 Q N 1.431 121.260 119.800 0.048 0.000 2.204 157 Q HA 0.098 4.425 4.340 -0.022 0.000 0.198 157 Q C 0.261 176.286 176.000 0.042 0.000 0.946 157 Q CA 0.975 56.812 55.803 0.057 0.000 0.859 157 Q CB 0.109 28.870 28.738 0.039 0.000 0.946 157 Q HN 0.702 nan 8.270 nan 0.000 0.474 158 N N -0.531 118.179 118.700 0.018 0.000 2.493 158 N HA 0.235 4.962 4.740 -0.022 0.000 0.275 158 N C 0.529 176.026 175.510 -0.022 0.000 1.186 158 N CA 0.602 53.655 53.050 0.005 0.000 0.978 158 N CB 1.147 39.636 38.487 0.004 0.000 1.184 158 N HN 0.238 nan 8.380 nan 0.000 0.487 159 G N -0.935 107.851 108.800 -0.023 0.000 2.137 159 G HA2 -0.204 3.743 3.960 -0.022 0.000 0.237 159 G HA3 -0.204 3.743 3.960 -0.022 0.000 0.237 159 G C -0.637 174.217 174.900 -0.077 0.000 1.002 159 G CA 0.305 45.376 45.100 -0.048 0.000 0.702 159 G HN 0.600 nan 8.290 nan 0.000 0.515 160 V N 0.921 120.814 119.914 -0.036 0.000 2.435 160 V HA 0.767 4.874 4.120 -0.022 0.000 0.290 160 V C 0.467 176.585 176.094 0.040 0.000 1.030 160 V CA -0.677 61.617 62.300 -0.011 0.000 0.881 160 V CB 1.846 33.716 31.823 0.079 0.000 0.983 160 V HN 0.303 nan 8.190 nan 0.000 0.445 161 L N 4.315 125.571 121.223 0.055 0.000 2.386 161 L HA 0.687 5.014 4.340 -0.022 0.000 0.271 161 L C -1.070 175.862 176.870 0.104 0.000 0.993 161 L CA -0.558 54.321 54.840 0.064 0.000 0.819 161 L CB 2.378 44.460 42.059 0.039 0.000 1.294 161 L HN 0.578 nan 8.230 nan 0.000 0.414 162 D N 1.029 121.489 120.400 0.100 0.000 2.490 162 D HA 0.557 5.184 4.640 -0.022 0.000 0.232 162 D C -1.050 175.306 176.300 0.094 0.000 1.053 162 D CA -0.351 53.719 54.000 0.115 0.000 0.914 162 D CB 2.532 43.401 40.800 0.115 0.000 1.431 162 D HN 0.278 nan 8.370 nan 0.000 0.483 163 S N 0.297 116.059 115.700 0.104 0.000 2.572 163 S HA 0.568 5.025 4.470 -0.022 0.000 0.274 163 S C -1.196 173.473 174.600 0.114 0.000 1.150 163 S CA -0.698 57.557 58.200 0.093 0.000 0.944 163 S CB 1.007 64.254 63.200 0.079 0.000 1.071 163 S HN 0.343 nan 8.310 nan 0.000 0.479 164 V N 2.272 122.252 119.914 0.111 0.000 2.628 164 V HA 0.885 4.992 4.120 -0.022 0.000 0.306 164 V C 0.371 176.539 176.094 0.124 0.000 1.045 164 V CA -0.494 61.890 62.300 0.139 0.000 0.905 164 V CB 1.005 32.914 31.823 0.143 0.000 0.997 164 V HN 0.964 nan 8.190 nan 0.000 0.436 165 T N 0.794 115.424 114.554 0.127 0.000 2.828 165 T HA 0.327 4.664 4.350 -0.022 0.000 0.290 165 T C -0.037 174.754 174.700 0.152 0.000 1.019 165 T CA -0.410 61.751 62.100 0.101 0.000 1.031 165 T CB 0.684 69.584 68.868 0.053 0.000 1.001 165 T HN 0.799 nan 8.240 nan 0.000 0.531 166 D N 0.668 121.128 120.400 0.100 0.000 2.358 166 D HA 0.118 4.745 4.640 -0.022 0.000 0.244 166 D C 0.417 176.726 176.300 0.015 0.000 1.163 166 D CA -0.246 53.826 54.000 0.119 0.000 0.945 166 D CB 0.473 41.313 40.800 0.066 0.000 1.152 166 D HN 0.721 nan 8.370 nan 0.000 0.451 167 Q N 0.843 120.605 119.800 -0.063 0.000 2.283 167 Q HA -0.084 4.243 4.340 -0.022 0.000 0.301 167 Q C -0.643 175.198 176.000 -0.266 0.000 1.063 167 Q CA 0.093 55.611 55.803 -0.474 0.000 0.952 167 Q CB 0.412 28.924 28.738 -0.378 0.000 1.166 167 Q HN 0.290 nan 8.270 nan 0.000 0.381 168 D N 1.481 121.701 120.400 -0.301 0.000 2.417 168 D HA -0.035 4.592 4.640 -0.022 0.000 0.250 168 D C 0.904 177.127 176.300 -0.129 0.000 1.166 168 D CA 0.570 54.469 54.000 -0.168 0.000 0.881 168 D CB 0.834 41.541 40.800 -0.154 0.000 1.164 168 D HN 0.609 nan 8.370 nan 0.000 0.467 169 S N 3.667 119.319 115.700 -0.080 0.000 2.442 169 S HA -0.142 4.315 4.470 -0.022 0.000 0.236 169 S C 1.521 176.088 174.600 -0.055 0.000 1.007 169 S CA 0.572 58.738 58.200 -0.056 0.000 0.965 169 S CB 0.018 63.199 63.200 -0.032 0.000 0.773 169 S HN 0.389 nan 8.310 nan 0.000 0.504 170 K N 1.568 121.931 120.400 -0.060 0.000 2.172 170 K HA 0.073 4.380 4.320 -0.022 0.000 0.203 170 K C 1.291 177.852 176.600 -0.065 0.000 1.040 170 K CA 1.510 57.766 56.287 -0.052 0.000 0.974 170 K CB -0.403 32.073 32.500 -0.041 0.000 0.857 170 K HN 0.665 nan 8.250 nan 0.000 0.464 171 D N -1.149 119.202 120.400 -0.081 0.000 2.369 171 D HA 0.073 4.700 4.640 -0.022 0.000 0.211 171 D C -0.036 176.187 176.300 -0.128 0.000 1.077 171 D CA 0.051 53.998 54.000 -0.088 0.000 0.842 171 D CB 0.466 41.226 40.800 -0.067 0.000 0.947 171 D HN -0.120 nan 8.370 nan 0.000 0.509 172 S N -1.023 114.580 115.700 -0.161 0.000 3.380 172 S HA -0.193 4.264 4.470 -0.022 0.000 0.300 172 S C 0.601 175.036 174.600 -0.274 0.000 1.255 172 S CA 1.101 59.168 58.200 -0.222 0.000 0.963 172 S CB -2.565 60.504 63.200 -0.219 0.000 1.106 172 S HN 0.849 nan 8.310 nan 0.000 0.629 173 T N -1.396 113.002 114.554 -0.260 0.000 2.897 173 T HA 0.762 5.099 4.350 -0.022 0.000 0.278 173 T C -0.291 174.079 174.700 -0.550 0.000 0.981 173 T CA -0.600 61.352 62.100 -0.246 0.000 0.973 173 T CB 1.035 69.826 68.868 -0.128 0.000 1.092 173 T HN 0.179 nan 8.240 nan 0.000 0.543 174 Y N -0.931 119.122 120.300 -0.412 0.000 2.562 174 Y HA 0.662 5.197 4.550 -0.025 0.000 0.343 174 Y C 0.361 175.785 175.900 -0.793 0.000 1.025 174 Y CA -0.881 56.875 58.100 -0.573 0.000 1.082 174 Y CB 2.695 40.715 38.460 -0.734 0.000 1.264 174 Y HN 0.757 nan 8.280 nan 0.000 0.478 175 S N 2.239 117.814 115.700 -0.208 0.000 2.549 175 S HA 0.697 5.154 4.470 -0.022 0.000 0.280 175 S C -1.334 173.401 174.600 0.225 0.000 1.109 175 S CA -0.850 57.361 58.200 0.019 0.000 0.905 175 S CB 1.887 65.116 63.200 0.047 0.000 1.081 175 S HN 0.647 nan 8.310 nan 0.000 0.477 176 M N 2.511 122.341 119.600 0.383 0.000 2.501 176 M HA 0.595 5.062 4.480 -0.022 0.000 0.293 176 M C -1.381 175.043 176.300 0.206 0.000 1.192 176 M CA -0.381 55.092 55.300 0.289 0.000 0.886 176 M CB 2.016 34.820 32.600 0.340 0.000 1.710 176 M HN 0.749 nan 8.290 nan 0.000 0.457 177 S N 1.779 117.579 115.700 0.167 0.000 2.513 177 S HA 0.784 5.241 4.470 -0.022 0.000 0.299 177 S C -1.028 173.680 174.600 0.181 0.000 1.087 177 S CA -0.656 57.644 58.200 0.166 0.000 1.012 177 S CB 1.957 65.240 63.200 0.138 0.000 1.044 177 S HN 0.704 nan 8.310 nan 0.000 0.485 178 S N 1.353 117.198 115.700 0.242 0.000 2.532 178 S HA 0.723 5.180 4.470 -0.022 0.000 0.299 178 S C -1.109 173.748 174.600 0.429 0.000 1.105 178 S CA -0.414 57.981 58.200 0.325 0.000 1.018 178 S CB 1.337 64.760 63.200 0.372 0.000 1.021 178 S HN 0.836 nan 8.310 nan 0.000 0.483 179 T N 4.779 119.492 114.554 0.265 0.000 2.841 179 T HA 0.463 4.800 4.350 -0.022 0.000 0.285 179 T C -1.046 173.583 174.700 -0.118 0.000 0.991 179 T CA -0.424 61.743 62.100 0.113 0.000 0.966 179 T CB 1.142 70.040 68.868 0.050 0.000 0.962 179 T HN 0.572 nan 8.240 nan 0.000 0.438 180 L N 4.661 125.597 121.223 -0.478 0.000 2.272 180 L HA 0.667 4.994 4.340 -0.022 0.000 0.289 180 L C 0.207 176.861 176.870 -0.360 0.000 1.032 180 L CA -0.004 54.442 54.840 -0.657 0.000 0.810 180 L CB 0.824 42.046 42.059 -1.396 0.000 1.205 180 L HN 0.761 nan 8.230 nan 0.000 0.422 181 T N 4.672 119.097 114.554 -0.215 0.000 2.855 181 T HA 0.784 5.121 4.350 -0.022 0.000 0.281 181 T C -0.350 174.295 174.700 -0.093 0.000 1.007 181 T CA -0.746 61.271 62.100 -0.138 0.000 1.009 181 T CB 1.262 70.075 68.868 -0.092 0.000 0.983 181 T HN 0.792 nan 8.240 nan 0.000 0.455 182 L N -0.726 120.462 121.223 -0.058 0.000 2.600 182 L HA 0.828 5.155 4.340 -0.022 0.000 0.257 182 L C -0.062 176.822 176.870 0.024 0.000 1.048 182 L CA -1.437 53.406 54.840 0.005 0.000 0.869 182 L CB 1.511 43.609 42.059 0.065 0.000 1.482 182 L HN 0.780 nan 8.230 nan 0.000 0.408 183 T N -2.700 111.886 114.554 0.053 0.000 2.860 183 T HA 0.162 4.499 4.350 -0.022 0.000 0.299 183 T C 0.881 175.637 174.700 0.093 0.000 1.045 183 T CA 0.038 62.169 62.100 0.052 0.000 1.071 183 T CB 1.466 70.364 68.868 0.050 0.000 0.985 183 T HN 0.933 nan 8.240 nan 0.000 0.537 184 K N 0.911 121.355 120.400 0.074 0.000 2.074 184 K HA -0.175 4.132 4.320 -0.022 0.000 0.209 184 K C 2.415 179.101 176.600 0.144 0.000 1.048 184 K CA 1.478 57.834 56.287 0.114 0.000 0.926 184 K CB -0.913 31.629 32.500 0.070 0.000 0.713 184 K HN 0.761 nan 8.250 nan 0.000 0.444 185 A N 1.354 124.230 122.820 0.095 0.000 1.908 185 A HA -0.214 4.093 4.320 -0.022 0.000 0.218 185 A C 2.051 179.690 177.584 0.092 0.000 1.181 185 A CA 1.923 54.004 52.037 0.074 0.000 0.627 185 A CB -0.629 18.399 19.000 0.047 0.000 0.818 185 A HN 0.484 nan 8.150 nan 0.000 0.445 186 E N -0.733 119.550 120.200 0.138 0.000 2.031 186 E HA -0.207 4.130 4.350 -0.022 0.000 0.193 186 E C 1.841 178.632 176.600 0.320 0.000 0.994 186 E CA 1.746 58.271 56.400 0.208 0.000 0.800 186 E CB -0.751 29.065 29.700 0.193 0.000 0.752 186 E HN 0.639 nan 8.360 nan 0.000 0.447 187 Y N 1.744 122.158 120.300 0.189 0.000 2.128 187 Y HA -0.144 4.392 4.550 -0.022 0.000 0.284 187 Y C 1.772 177.815 175.900 0.239 0.000 1.154 187 Y CA 2.286 60.525 58.100 0.231 0.000 1.149 187 Y CB -0.088 38.408 38.460 0.060 0.000 0.976 187 Y HN 0.149 nan 8.280 nan 0.000 0.505 188 E N -0.795 119.445 120.200 0.067 0.000 2.511 188 E HA -0.073 4.264 4.350 -0.022 0.000 0.196 188 E C 1.689 178.242 176.600 -0.078 0.000 1.066 188 E CA 0.777 57.153 56.400 -0.040 0.000 0.871 188 E CB -0.153 29.578 29.700 0.052 0.000 0.863 188 E HN 0.519 nan 8.360 nan 0.000 0.520 189 S N -0.580 115.052 115.700 -0.113 0.000 2.540 189 S HA 0.070 4.527 4.470 -0.022 0.000 0.218 189 S C 0.141 174.424 174.600 -0.530 0.000 0.977 189 S CA -0.389 57.634 58.200 -0.295 0.000 0.918 189 S CB 0.046 63.035 63.200 -0.352 0.000 0.806 189 S HN 0.157 nan 8.310 nan 0.000 0.496 190 H N -0.217 118.825 119.070 -0.047 0.000 2.894 190 H HA 0.582 5.125 4.556 -0.021 0.000 0.368 190 H C 0.273 175.539 175.328 -0.103 0.000 1.181 190 H CA -1.054 54.928 56.048 -0.109 0.000 1.146 190 H CB 1.238 30.883 29.762 -0.195 0.000 1.839 190 H HN -0.045 nan 8.280 nan 0.000 0.557 191 N N -0.405 118.275 118.700 -0.033 0.000 2.557 191 N HA 0.001 4.728 4.740 -0.022 0.000 0.217 191 N C -0.018 175.451 175.510 -0.068 0.000 1.062 191 N CA 0.239 53.284 53.050 -0.009 0.000 0.863 191 N CB 0.673 39.155 38.487 -0.009 0.000 1.390 191 N HN 0.316 nan 8.380 nan 0.000 0.445 192 S N 0.484 116.029 115.700 -0.258 0.000 2.438 192 S HA 0.434 4.891 4.470 -0.022 0.000 0.293 192 S C -1.390 172.852 174.600 -0.597 0.000 1.141 192 S CA -0.449 57.577 58.200 -0.291 0.000 1.080 192 S CB -0.048 63.039 63.200 -0.189 0.000 0.978 192 S HN 0.079 nan 8.310 nan 0.000 0.479 193 Y N 2.764 122.791 120.300 -0.455 0.000 2.341 193 Y HA 0.470 5.007 4.550 -0.022 0.000 0.338 193 Y C 0.592 176.310 175.900 -0.303 0.000 0.965 193 Y CA -0.521 57.317 58.100 -0.437 0.000 1.108 193 Y CB 2.296 40.212 38.460 -0.906 0.000 1.180 193 Y HN 0.496 nan 8.280 nan 0.000 0.458 194 T N 2.882 117.448 114.554 0.019 0.000 2.916 194 T HA 0.476 4.813 4.350 -0.022 0.000 0.298 194 T C -1.147 173.491 174.700 -0.104 0.000 1.031 194 T CA -0.739 61.341 62.100 -0.033 0.000 0.993 194 T CB 0.578 69.400 68.868 -0.077 0.000 1.045 194 T HN 0.738 nan 8.240 nan 0.000 0.454 195 c N 1.851 120.271 118.600 -0.300 0.000 2.408 195 c HA 0.802 5.359 4.570 -0.022 0.000 0.321 195 c C -0.288 173.587 174.090 -0.358 0.000 1.245 195 c CA -0.971 54.984 56.329 -0.623 0.000 1.523 195 c CB 0.225 42.090 42.510 -1.073 0.000 2.178 195 c HN 0.899 nan 8.230 nan 0.000 0.488 196 E N 1.837 121.848 120.200 -0.315 0.000 2.171 196 E HA 0.604 4.941 4.350 -0.022 0.000 0.271 196 E C -1.075 175.404 176.600 -0.203 0.000 0.916 196 E CA -0.549 55.731 56.400 -0.200 0.000 0.774 196 E CB 2.306 31.923 29.700 -0.139 0.000 1.128 196 E HN 0.632 nan 8.360 nan 0.000 0.403 197 V N 2.888 122.703 119.914 -0.166 0.000 2.409 197 V HA 0.283 4.390 4.120 -0.022 0.000 0.291 197 V C -0.149 175.878 176.094 -0.112 0.000 1.020 197 V CA -0.624 61.579 62.300 -0.162 0.000 0.848 197 V CB 1.922 33.634 31.823 -0.185 0.000 0.990 197 V HN 0.674 nan 8.190 nan 0.000 0.430 198 T N 5.067 119.564 114.554 -0.096 0.000 2.771 198 T HA 0.540 4.877 4.350 -0.022 0.000 0.281 198 T C -0.734 173.954 174.700 -0.019 0.000 0.982 198 T CA -0.192 61.874 62.100 -0.056 0.000 0.978 198 T CB 0.330 69.162 68.868 -0.059 0.000 0.930 198 T HN 0.779 nan 8.240 nan 0.000 0.447 199 H N 1.644 120.639 119.070 -0.124 0.000 3.037 199 H HA 0.275 4.818 4.556 -0.021 0.000 0.355 199 H C 0.656 175.942 175.328 -0.070 0.000 1.263 199 H CA -0.651 55.320 56.048 -0.127 0.000 1.129 199 H CB 1.867 31.525 29.762 -0.173 0.000 1.861 199 H HN 0.594 nan 8.280 nan 0.000 0.546 200 K N 0.833 120.888 120.400 -0.575 0.000 2.160 200 K HA -0.132 4.175 4.320 -0.022 0.000 0.206 200 K C 1.258 177.784 176.600 -0.124 0.000 1.047 200 K CA 2.201 58.297 56.287 -0.318 0.000 0.930 200 K CB -0.099 32.182 32.500 -0.364 0.000 0.720 200 K HN 0.633 nan 8.250 nan 0.000 0.450 201 T N -1.581 112.973 114.554 0.001 0.000 3.051 201 T HA -0.045 4.292 4.350 -0.022 0.000 0.269 201 T C 0.796 175.542 174.700 0.076 0.000 1.127 201 T CA 0.525 62.701 62.100 0.127 0.000 1.107 201 T CB -0.285 68.754 68.868 0.285 0.000 0.898 201 T HN 0.260 nan 8.240 nan 0.000 0.517 202 S N 0.111 115.838 115.700 0.046 0.000 2.588 202 S HA 0.535 4.992 4.470 -0.022 0.000 0.275 202 S C 0.456 175.055 174.600 -0.002 0.000 1.130 202 S CA -0.282 57.931 58.200 0.021 0.000 0.855 202 S CB 1.774 64.987 63.200 0.020 0.000 1.116 202 S HN 0.282 nan 8.310 nan 0.000 0.472 203 T N -1.641 112.909 114.554 -0.007 0.000 3.069 203 T HA 0.413 4.750 4.350 -0.022 0.000 0.252 203 T C 0.516 175.206 174.700 -0.018 0.000 1.053 203 T CA 0.321 62.412 62.100 -0.015 0.000 0.964 203 T CB -0.704 68.157 68.868 -0.012 0.000 1.005 203 T HN 1.116 nan 8.240 nan 0.000 0.532 204 S N 0.305 115.994 115.700 -0.018 0.000 2.564 204 S HA 0.733 5.190 4.470 -0.022 0.000 0.274 204 S C -3.420 171.163 174.600 -0.029 0.000 1.124 204 S CA -1.576 56.610 58.200 -0.024 0.000 0.869 204 S CB 1.467 64.655 63.200 -0.021 0.000 1.105 204 S HN -0.018 nan 8.310 nan 0.000 0.472 205 P HA 0.273 nan 4.420 nan 0.000 0.269 205 P C -0.878 176.390 177.300 -0.053 0.000 1.209 205 P CA -0.529 62.540 63.100 -0.052 0.000 0.776 205 P CB 0.366 32.026 31.700 -0.065 0.000 0.876 206 V N 3.629 123.505 119.914 -0.063 0.000 2.455 206 V HA 0.130 4.237 4.120 -0.022 0.000 0.273 206 V C 0.285 176.328 176.094 -0.085 0.000 1.045 206 V CA -0.045 62.217 62.300 -0.064 0.000 0.976 206 V CB 1.084 32.864 31.823 -0.070 0.000 0.993 206 V HN 0.228 nan 8.190 nan 0.000 0.475 207 V N 5.840 125.711 119.914 -0.073 0.000 2.495 207 V HA 0.610 4.717 4.120 -0.022 0.000 0.298 207 V C -0.189 175.861 176.094 -0.073 0.000 1.031 207 V CA -0.872 61.377 62.300 -0.084 0.000 0.871 207 V CB 1.940 33.722 31.823 -0.068 0.000 0.988 207 V HN 0.760 nan 8.190 nan 0.000 0.432 208 K N 2.198 122.545 120.400 -0.088 0.000 2.378 208 K HA 0.851 5.158 4.320 -0.022 0.000 0.252 208 K C -0.845 175.735 176.600 -0.033 0.000 0.931 208 K CA -0.274 55.979 56.287 -0.057 0.000 0.794 208 K CB 2.294 34.751 32.500 -0.072 0.000 1.181 208 K HN 0.780 nan 8.250 nan 0.000 0.425 209 S N 1.344 117.053 115.700 0.016 0.000 2.651 209 S HA 0.806 5.263 4.470 -0.022 0.000 0.279 209 S C -1.519 173.174 174.600 0.154 0.000 1.148 209 S CA -0.926 57.291 58.200 0.028 0.000 0.837 209 S CB 0.978 64.161 63.200 -0.028 0.000 1.138 209 S HN 0.491 nan 8.310 nan 0.000 0.478 210 F N -0.661 119.363 119.950 0.123 0.000 2.668 210 F HA 0.761 5.275 4.527 -0.022 0.000 0.309 210 F C -1.398 174.508 175.800 0.177 0.000 1.117 210 F CA -1.021 57.053 58.000 0.124 0.000 0.951 210 F CB 0.950 40.024 39.000 0.123 0.000 1.323 210 F HN 0.414 nan 8.300 nan 0.000 0.451 211 N N 1.261 120.191 118.700 0.382 0.000 2.400 211 N HA 0.406 5.133 4.740 -0.022 0.000 0.288 211 N C 0.501 176.282 175.510 0.451 0.000 1.024 211 N CA -0.946 52.266 53.050 0.271 0.000 0.894 211 N CB 2.237 40.815 38.487 0.152 0.000 1.173 211 N HN 0.750 nan 8.380 nan 0.000 0.487 212 R N 1.910 122.652 120.500 0.404 0.000 2.081 212 R HA -0.062 4.265 4.340 -0.022 0.000 0.235 212 R C 1.407 177.829 176.300 0.203 0.000 1.131 212 R CA 1.507 57.817 56.100 0.350 0.000 0.960 212 R CB -0.398 29.977 30.300 0.125 0.000 0.856 212 R HN 0.723 nan 8.270 nan 0.000 0.436 213 G N -0.222 108.662 108.800 0.140 0.000 2.882 213 G HA2 -0.080 3.867 3.960 -0.022 0.000 0.206 213 G HA3 -0.080 3.867 3.960 -0.022 0.000 0.206 213 G C -0.237 174.719 174.900 0.093 0.000 1.155 213 G CA 0.138 45.294 45.100 0.093 0.000 0.800 213 G HN 0.337 nan 8.290 nan 0.000 0.524 214 E N 0.000 120.275 120.200 0.124 0.000 2.725 214 E HA 0.000 4.337 4.350 -0.022 0.000 0.291 214 E CA 0.000 56.461 56.400 0.102 0.000 0.976 214 E CB 0.000 29.765 29.700 0.108 0.000 0.812 214 E HN 0.000 nan 8.360 nan 0.000 0.440