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 1q3c_1_A DATA FIRST_RESID 2 DATA SEQUENCE AGPEIRRAAD NLEAAIKGKP LTDVWFAFPQ LKTYQSQLIG QHVTHVETRG DATA SEQUENCE KALLTHFSND LTLYSHNQLY GVWRVVDTGE XXXTTRVLRV KLQTADKTIL DATA SEQUENCE LYSASDIEML RPEQLTTHPF LQRVGPDVLD PNLTPEVVKE RLLSPRFRNR DATA SEQUENCE QFAGLLLDQA FLAGLGNYLR VEILWQVGLT GNHKAKDLNA AQLDALAHAL DATA SEQUENCE LEIPRFSYAT RGXXXENKHH GALFRFKVFH RDGEPCERCG SIIEKTXXXX DATA SEQUENCE XPFYWCPGCQ H 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.597 177.584 0.022 0.000 1.274 2 A CA 0.000 52.056 52.037 0.031 0.000 0.836 2 A CB 0.000 19.024 19.000 0.039 0.000 0.831 3 G N 0.492 109.301 108.800 0.014 0.000 2.714 3 G HA2 0.335 4.307 3.960 0.020 0.000 0.204 3 G HA3 0.335 4.307 3.960 0.020 0.000 0.204 3 G C -0.171 174.728 174.900 -0.002 0.000 1.197 3 G CA 0.762 45.864 45.100 0.004 0.000 0.642 3 G HN 0.216 nan 8.290 nan 0.000 0.849 4 P HA -0.124 nan 4.420 nan 0.000 0.217 4 P C 0.739 178.036 177.300 -0.004 0.000 1.151 4 P CA 1.193 64.291 63.100 -0.003 0.000 0.849 4 P CB 0.218 31.919 31.700 0.002 0.000 0.787 5 E N -1.395 118.806 120.200 0.001 0.000 2.869 5 E HA 0.324 4.686 4.350 0.020 0.000 0.258 5 E C 1.648 178.244 176.600 -0.007 0.000 1.354 5 E CA 0.461 56.862 56.400 0.001 0.000 1.065 5 E CB 0.406 30.111 29.700 0.010 0.000 1.215 5 E HN -0.020 nan 8.360 nan 0.000 0.659 6 I N -0.526 120.038 120.570 -0.010 0.000 4.381 6 I HA -0.411 3.771 4.170 0.020 0.000 0.070 6 I C 1.945 178.039 176.117 -0.039 0.000 0.586 6 I CA 3.012 64.297 61.300 -0.025 0.000 1.055 6 I CB -1.941 36.045 38.000 -0.024 0.000 0.943 6 I HN 0.684 nan 8.210 nan 0.000 0.171 7 R N 0.701 121.181 120.500 -0.032 0.000 2.189 7 R HA 0.020 4.372 4.340 0.020 0.000 0.218 7 R C 2.228 178.503 176.300 -0.043 0.000 1.074 7 R CA 2.136 58.213 56.100 -0.039 0.000 0.991 7 R CB -0.647 29.635 30.300 -0.031 0.000 0.883 7 R HN 0.858 nan 8.270 nan 0.000 0.457 8 R N -0.584 119.896 120.500 -0.032 0.000 2.073 8 R HA 0.003 4.355 4.340 0.020 0.000 0.229 8 R C 1.859 178.134 176.300 -0.041 0.000 1.120 8 R CA 1.356 57.439 56.100 -0.028 0.000 0.967 8 R CB -0.287 30.006 30.300 -0.013 0.000 0.862 8 R HN 0.259 nan 8.270 nan 0.000 0.436 9 A N 0.765 123.559 122.820 -0.043 0.000 1.898 9 A HA -0.065 4.267 4.320 0.020 0.000 0.216 9 A C 2.331 179.825 177.584 -0.150 0.000 1.181 9 A CA 1.543 53.542 52.037 -0.064 0.000 0.620 9 A CB -0.705 18.279 19.000 -0.026 0.000 0.819 9 A HN 0.516 nan 8.150 nan 0.000 0.442 10 A N -0.311 122.421 122.820 -0.147 0.000 1.902 10 A HA -0.029 4.303 4.320 0.020 0.000 0.217 10 A C 1.968 179.461 177.584 -0.152 0.000 1.181 10 A CA 2.330 54.257 52.037 -0.183 0.000 0.623 10 A CB -1.484 17.437 19.000 -0.132 0.000 0.818 10 A HN 0.682 nan 8.150 nan 0.000 0.443 11 D N -0.265 120.075 120.400 -0.100 0.000 2.144 11 D HA -0.177 4.475 4.640 0.020 0.000 0.200 11 D C 1.818 178.069 176.300 -0.081 0.000 0.978 11 D CA 1.340 55.295 54.000 -0.076 0.000 0.833 11 D CB -0.722 40.048 40.800 -0.051 0.000 0.961 11 D HN 0.461 nan 8.370 nan 0.000 0.470 12 N N 0.094 118.743 118.700 -0.086 0.000 2.120 12 N HA -0.047 4.706 4.740 0.020 0.000 0.188 12 N C 2.052 177.497 175.510 -0.107 0.000 1.024 12 N CA 0.738 53.744 53.050 -0.073 0.000 0.852 12 N CB -0.261 38.196 38.487 -0.050 0.000 1.003 12 N HN 0.470 nan 8.380 nan 0.000 0.424 13 L N 1.145 122.254 121.223 -0.190 0.000 2.109 13 L HA -0.072 4.280 4.340 0.020 0.000 0.207 13 L C 2.120 178.882 176.870 -0.179 0.000 1.086 13 L CA 0.970 55.655 54.840 -0.259 0.000 0.760 13 L CB -0.353 41.403 42.059 -0.506 0.000 0.910 13 L HN 0.181 nan 8.230 nan 0.000 0.437 14 E N 0.667 120.780 120.200 -0.145 0.000 2.028 14 E HA -0.201 4.161 4.350 0.020 0.000 0.191 14 E C 2.361 178.926 176.600 -0.059 0.000 0.988 14 E CA 1.147 57.494 56.400 -0.089 0.000 0.799 14 E CB -0.221 29.441 29.700 -0.062 0.000 0.755 14 E HN 0.449 nan 8.360 nan 0.000 0.447 15 A N 1.734 124.521 122.820 -0.055 0.000 1.971 15 A HA -0.262 4.070 4.320 0.020 0.000 0.222 15 A C 2.386 179.952 177.584 -0.032 0.000 1.182 15 A CA 2.241 54.256 52.037 -0.037 0.000 0.649 15 A CB -0.694 18.286 19.000 -0.033 0.000 0.818 15 A HN 0.321 nan 8.150 nan 0.000 0.458 16 A N -0.481 122.315 122.820 -0.040 0.000 1.898 16 A HA 0.214 4.546 4.320 0.020 0.000 0.214 16 A C 1.864 179.437 177.584 -0.018 0.000 1.183 16 A CA 1.487 53.509 52.037 -0.026 0.000 0.622 16 A CB -0.358 18.626 19.000 -0.026 0.000 0.824 16 A HN 1.208 nan 8.150 nan 0.000 0.444 17 I N -4.854 115.700 120.570 -0.027 0.000 4.541 17 I HA 0.341 4.523 4.170 0.020 0.000 0.337 17 I C 0.236 176.361 176.117 0.013 0.000 1.338 17 I CA -0.444 60.856 61.300 -0.000 0.000 1.244 17 I CB 0.049 38.059 38.000 0.016 0.000 1.417 17 I HN -0.033 nan 8.210 nan 0.000 0.501 18 K N 2.531 122.929 120.400 -0.004 0.000 2.484 18 K HA 0.244 4.576 4.320 0.020 0.000 0.280 18 K C 1.355 177.966 176.600 0.019 0.000 1.013 18 K CA 1.518 57.818 56.287 0.022 0.000 1.029 18 K CB 0.284 32.789 32.500 0.008 0.000 0.902 18 K HN 0.521 nan 8.250 nan 0.000 0.481 19 G N 3.274 112.105 108.800 0.053 0.000 2.245 19 G HA2 -0.326 3.646 3.960 0.020 0.000 0.264 19 G HA3 -0.326 3.646 3.960 0.020 0.000 0.264 19 G C -0.364 174.422 174.900 -0.190 0.000 0.985 19 G CA 0.616 45.631 45.100 -0.142 0.000 0.625 19 G HN 0.626 nan 8.290 nan 0.000 0.536 20 K N 1.570 121.959 120.400 -0.018 0.000 2.276 20 K HA 0.434 4.766 4.320 0.020 0.000 0.283 20 K C -2.542 174.110 176.600 0.088 0.000 1.044 20 K CA -1.809 54.483 56.287 0.008 0.000 0.944 20 K CB 1.091 33.602 32.500 0.020 0.000 1.012 20 K HN 0.044 nan 8.250 nan 0.000 0.472 21 P HA -0.033 nan 4.420 nan 0.000 0.264 21 P C -0.687 176.675 177.300 0.102 0.000 1.193 21 P CA 0.129 63.299 63.100 0.117 0.000 0.763 21 P CB 0.423 32.169 31.700 0.075 0.000 0.810 22 L N 3.002 124.296 121.223 0.118 0.000 2.367 22 L HA 0.173 4.525 4.340 0.020 0.000 0.275 22 L C 1.660 178.564 176.870 0.056 0.000 1.129 22 L CA 0.290 55.183 54.840 0.088 0.000 0.839 22 L CB 0.474 42.588 42.059 0.091 0.000 1.133 22 L HN 0.478 nan 8.230 nan 0.000 0.453 23 T N -2.911 111.668 114.554 0.041 0.000 3.001 23 T HA 0.191 4.553 4.350 0.020 0.000 0.251 23 T C 0.080 174.793 174.700 0.021 0.000 1.040 23 T CA -0.177 61.940 62.100 0.029 0.000 0.985 23 T CB 0.268 69.149 68.868 0.023 0.000 1.011 23 T HN 0.505 nan 8.240 nan 0.000 0.509 24 D N -0.254 120.158 120.400 0.019 0.000 2.769 24 D HA 0.518 5.170 4.640 0.020 0.000 0.219 24 D C -1.868 174.430 176.300 -0.004 0.000 1.245 24 D CA -0.413 53.594 54.000 0.012 0.000 0.801 24 D CB 2.346 43.150 40.800 0.006 0.000 1.598 24 D HN 0.021 nan 8.370 nan 0.000 0.485 25 V N 3.267 123.168 119.914 -0.021 0.000 2.623 25 V HA 0.658 4.790 4.120 0.020 0.000 0.304 25 V C -1.212 174.796 176.094 -0.144 0.000 1.054 25 V CA -0.730 61.489 62.300 -0.135 0.000 0.882 25 V CB 1.958 33.697 31.823 -0.140 0.000 1.002 25 V HN 0.659 nan 8.190 nan 0.000 0.424 26 W N 6.120 127.093 121.300 -0.544 0.000 2.998 26 W HA 0.813 5.484 4.660 0.020 0.000 0.335 26 W C -2.084 174.021 176.519 -0.690 0.000 1.110 26 W CA -0.711 56.366 57.345 -0.446 0.000 1.230 26 W CB 1.862 31.179 29.460 -0.238 0.000 1.405 26 W HN 0.395 nan 8.180 nan 0.000 0.493 27 F N 3.858 123.306 119.950 -0.836 0.000 2.551 27 F HA 0.569 5.108 4.527 0.020 0.000 0.316 27 F C 0.993 175.870 175.800 -1.538 0.000 1.089 27 F CA -0.475 57.014 58.000 -0.852 0.000 0.915 27 F CB 1.720 40.478 39.000 -0.403 0.000 1.186 27 F HN 0.494 nan 8.300 nan 0.000 0.456 28 A N 1.958 124.117 122.820 -1.101 0.000 1.898 28 A HA 0.070 4.402 4.320 0.020 0.000 0.214 28 A C 0.551 177.975 177.584 -0.266 0.000 1.183 28 A CA 0.778 52.329 52.037 -0.810 0.000 0.622 28 A CB -0.525 18.259 19.000 -0.360 0.000 0.824 28 A HN 0.431 nan 8.150 nan 0.000 0.444 29 F N 0.174 120.025 119.950 -0.165 0.000 2.543 29 F HA 0.270 4.809 4.527 0.020 0.000 0.375 29 F C -1.438 174.298 175.800 -0.106 0.000 1.075 29 F CA -2.203 55.740 58.000 -0.095 0.000 1.225 29 F CB -0.128 38.834 39.000 -0.062 0.000 1.099 29 F HN 0.046 nan 8.300 nan 0.000 0.561 30 P HA -0.220 nan 4.420 nan 0.000 0.216 30 P C 1.520 178.819 177.300 -0.002 0.000 1.150 30 P CA 1.491 64.606 63.100 0.025 0.000 0.843 30 P CB 0.023 31.732 31.700 0.016 0.000 0.787 31 Q N -0.394 119.414 119.800 0.013 0.000 2.488 31 Q HA -0.059 4.293 4.340 0.020 0.000 0.211 31 Q C 1.507 177.497 176.000 -0.017 0.000 0.967 31 Q CA 1.224 57.017 55.803 -0.017 0.000 0.926 31 Q CB -0.890 27.841 28.738 -0.011 0.000 0.992 31 Q HN 0.338 nan 8.270 nan 0.000 0.506 32 L N -0.263 120.961 121.223 0.001 0.000 2.556 32 L HA 0.113 4.465 4.340 0.020 0.000 0.226 32 L C 2.028 178.869 176.870 -0.048 0.000 1.089 32 L CA -0.167 54.640 54.840 -0.055 0.000 0.864 32 L CB -0.068 41.831 42.059 -0.266 0.000 1.067 32 L HN -0.063 nan 8.230 nan 0.000 0.477 33 K N 0.571 120.949 120.400 -0.037 0.000 2.127 33 K HA -0.198 4.134 4.320 0.020 0.000 0.208 33 K C 2.073 178.635 176.600 -0.064 0.000 1.047 33 K CA 2.099 58.375 56.287 -0.019 0.000 0.927 33 K CB -0.840 31.630 32.500 -0.051 0.000 0.716 33 K HN 0.460 nan 8.250 nan 0.000 0.450 34 T N -1.948 112.459 114.554 -0.245 0.000 3.025 34 T HA -0.125 4.238 4.350 0.020 0.000 0.270 34 T C 1.545 176.027 174.700 -0.363 0.000 1.126 34 T CA 0.854 62.741 62.100 -0.354 0.000 1.105 34 T CB -0.304 68.246 68.868 -0.530 0.000 0.884 34 T HN 0.138 nan 8.240 nan 0.000 0.522 35 Y N 1.156 121.445 120.300 -0.018 0.000 2.462 35 Y HA 0.347 4.910 4.550 0.021 0.000 0.261 35 Y C 2.566 178.514 175.900 0.081 0.000 1.146 35 Y CA -0.935 57.158 58.100 -0.012 0.000 1.283 35 Y CB -0.308 38.082 38.460 -0.117 0.000 1.090 35 Y HN 0.254 nan 8.280 nan 0.000 0.526 36 Q N 0.342 120.294 119.800 0.253 0.000 1.975 36 Q HA -0.200 4.152 4.340 0.020 0.000 0.205 36 Q C 2.408 178.454 176.000 0.077 0.000 0.990 36 Q CA 2.381 58.287 55.803 0.171 0.000 0.845 36 Q CB -0.422 28.385 28.738 0.115 0.000 0.913 36 Q HN 0.516 nan 8.270 nan 0.000 0.420 37 S N 0.260 115.992 115.700 0.053 0.000 2.423 37 S HA -0.230 4.252 4.470 0.020 0.000 0.231 37 S C 1.921 176.539 174.600 0.029 0.000 1.014 37 S CA 1.302 59.522 58.200 0.033 0.000 0.965 37 S CB -0.226 62.988 63.200 0.023 0.000 0.785 37 S HN 0.352 nan 8.310 nan 0.000 0.495 38 Q N 0.645 120.469 119.800 0.039 0.000 2.224 38 Q HA 0.101 4.453 4.340 0.020 0.000 0.203 38 Q C 1.820 177.828 176.000 0.012 0.000 0.970 38 Q CA 1.022 56.848 55.803 0.037 0.000 0.865 38 Q CB -0.165 28.615 28.738 0.071 0.000 0.922 38 Q HN 0.632 nan 8.270 nan 0.000 0.445 39 L N 0.633 121.849 121.223 -0.011 0.000 2.529 39 L HA 0.126 4.478 4.340 0.020 0.000 0.223 39 L C 0.327 177.179 176.870 -0.030 0.000 1.113 39 L CA -0.455 54.333 54.840 -0.086 0.000 0.861 39 L CB 0.303 42.218 42.059 -0.240 0.000 1.012 39 L HN 0.194 nan 8.230 nan 0.000 0.461 40 I N 1.475 122.046 120.570 0.002 0.000 2.664 40 I HA 0.029 4.212 4.170 0.020 0.000 0.284 40 I C 1.404 177.542 176.117 0.035 0.000 1.154 40 I CA 1.130 62.443 61.300 0.021 0.000 1.402 40 I CB -0.216 37.798 38.000 0.024 0.000 1.395 40 I HN 0.394 nan 8.210 nan 0.000 0.545 41 G N 5.086 113.918 108.800 0.053 0.000 2.194 41 G HA2 -0.170 3.802 3.960 0.020 0.000 0.236 41 G HA3 -0.170 3.802 3.960 0.020 0.000 0.236 41 G C 0.373 175.334 174.900 0.102 0.000 0.987 41 G CA -0.424 44.718 45.100 0.070 0.000 0.635 41 G HN 0.511 nan 8.290 nan 0.000 0.520 42 Q N 0.610 120.463 119.800 0.088 0.000 2.166 42 Q HA 0.623 4.975 4.340 0.020 0.000 0.226 42 Q C 0.362 176.471 176.000 0.181 0.000 0.989 42 Q CA -0.149 55.704 55.803 0.084 0.000 0.966 42 Q CB 1.199 29.950 28.738 0.021 0.000 1.173 42 Q HN 0.871 nan 8.270 nan 0.000 0.509 43 H N -3.235 115.941 119.070 0.177 0.000 3.016 43 H HA 0.468 5.036 4.556 0.020 0.000 0.362 43 H C -0.972 174.492 175.328 0.227 0.000 1.233 43 H CA -0.911 55.247 56.048 0.183 0.000 1.124 43 H CB 0.376 30.201 29.762 0.105 0.000 1.850 43 H HN 0.226 nan 8.280 nan 0.000 0.549 44 V N 2.446 122.524 119.914 0.274 0.000 2.521 44 V HA -0.021 4.111 4.120 0.020 0.000 0.286 44 V C 1.753 177.948 176.094 0.169 0.000 1.034 44 V CA 0.832 63.166 62.300 0.057 0.000 1.045 44 V CB 1.051 32.837 31.823 -0.062 0.000 0.974 44 V HN 1.036 nan 8.190 nan 0.000 0.480 45 T N 1.402 116.036 114.554 0.132 0.000 2.976 45 T HA 0.061 4.423 4.350 0.020 0.000 0.257 45 T C 0.501 175.384 174.700 0.305 0.000 1.051 45 T CA 1.072 63.328 62.100 0.261 0.000 1.141 45 T CB 0.003 69.040 68.868 0.281 0.000 0.881 45 T HN 0.924 nan 8.240 nan 0.000 0.461 46 H N -1.716 117.353 119.070 -0.002 0.000 2.921 46 H HA 0.526 5.094 4.556 0.020 0.000 0.287 46 H C -2.366 172.939 175.328 -0.038 0.000 1.434 46 H CA -1.183 54.854 56.048 -0.018 0.000 1.178 46 H CB 0.930 30.690 29.762 -0.003 0.000 1.836 46 H HN 0.060 nan 8.280 nan 0.000 0.495 47 V N 1.349 121.186 119.914 -0.129 0.000 2.407 47 V HA 0.260 4.392 4.120 0.020 0.000 0.291 47 V C 0.250 176.263 176.094 -0.135 0.000 1.018 47 V CA -0.560 61.587 62.300 -0.256 0.000 0.842 47 V CB 1.362 33.019 31.823 -0.277 0.000 0.996 47 V HN 0.763 nan 8.190 nan 0.000 0.426 48 E N 2.753 122.863 120.200 -0.150 0.000 2.216 48 E HA 0.433 4.795 4.350 0.020 0.000 0.279 48 E C -0.719 175.847 176.600 -0.056 0.000 0.997 48 E CA -0.444 55.948 56.400 -0.013 0.000 0.817 48 E CB 1.466 31.235 29.700 0.116 0.000 1.096 48 E HN 0.616 nan 8.360 nan 0.000 0.393 49 T N 4.566 119.104 114.554 -0.026 0.000 2.744 49 T HA 0.358 4.720 4.350 0.020 0.000 0.291 49 T C -0.485 174.221 174.700 0.009 0.000 0.957 49 T CA -0.646 61.434 62.100 -0.032 0.000 1.002 49 T CB 0.397 69.244 68.868 -0.035 0.000 0.919 49 T HN 0.244 nan 8.240 nan 0.000 0.468 50 R N 3.179 123.702 120.500 0.038 0.000 2.443 50 R HA 0.491 4.844 4.340 0.020 0.000 0.287 50 R C 0.922 177.353 176.300 0.218 0.000 1.425 50 R CA -0.228 55.951 56.100 0.132 0.000 1.300 50 R CB 0.546 30.980 30.300 0.223 0.000 1.129 50 R HN 1.028 nan 8.270 nan 0.000 0.577 51 G N 2.632 111.511 108.800 0.132 0.000 2.556 51 G HA2 -0.388 3.584 3.960 0.020 0.000 0.283 51 G HA3 -0.388 3.584 3.960 0.020 0.000 0.283 51 G C 0.286 175.241 174.900 0.092 0.000 1.177 51 G CA 0.066 45.267 45.100 0.168 0.000 0.978 51 G HN 0.502 nan 8.290 nan 0.000 0.554 52 K N 1.548 121.993 120.400 0.076 0.000 2.469 52 K HA 0.562 4.894 4.320 0.020 0.000 0.201 52 K C 0.772 177.019 176.600 -0.589 0.000 1.028 52 K CA 0.508 56.685 56.287 -0.183 0.000 1.170 52 K CB 0.485 32.930 32.500 -0.090 0.000 0.874 52 K HN 0.773 nan 8.250 nan 0.000 0.507 53 A N 0.845 123.401 122.820 -0.441 0.000 2.311 53 A HA 0.632 4.964 4.320 0.020 0.000 0.334 53 A C -1.047 176.360 177.584 -0.295 0.000 1.139 53 A CA -0.672 51.026 52.037 -0.565 0.000 0.830 53 A CB 0.907 19.556 19.000 -0.584 0.000 1.234 53 A HN 0.031 nan 8.150 nan 0.000 0.483 54 L N 0.851 121.878 121.223 -0.328 0.000 2.346 54 L HA 0.558 4.910 4.340 0.020 0.000 0.274 54 L C -0.606 176.106 176.870 -0.263 0.000 1.007 54 L CA -0.301 54.404 54.840 -0.226 0.000 0.818 54 L CB 1.336 43.300 42.059 -0.159 0.000 1.284 54 L HN 0.638 nan 8.230 nan 0.000 0.424 55 L N 2.340 123.404 121.223 -0.265 0.000 2.345 55 L HA 0.392 4.744 4.340 0.020 0.000 0.274 55 L C -0.239 176.263 176.870 -0.613 0.000 0.999 55 L CA -0.266 54.344 54.840 -0.384 0.000 0.849 55 L CB 1.780 43.623 42.059 -0.360 0.000 1.220 55 L HN 0.560 nan 8.230 nan 0.000 0.422 56 T N 2.043 116.259 114.554 -0.562 0.000 2.794 56 T HA 0.281 4.643 4.350 0.020 0.000 0.304 56 T C -0.032 174.108 174.700 -0.934 0.000 0.973 56 T CA -0.433 61.265 62.100 -0.671 0.000 0.972 56 T CB -0.298 68.267 68.868 -0.504 0.000 0.952 56 T HN 0.265 nan 8.240 nan 0.000 0.509 57 H N 2.795 121.465 119.070 -0.668 0.000 2.610 57 H HA 0.343 4.911 4.556 0.020 0.000 0.336 57 H C -0.332 174.647 175.328 -0.581 0.000 1.087 57 H CA -0.214 55.515 56.048 -0.531 0.000 1.405 57 H CB 0.603 30.103 29.762 -0.436 0.000 1.460 57 H HN 0.415 nan 8.280 nan 0.000 0.538 58 F N -0.338 119.642 119.950 0.050 0.000 2.523 58 F HA 0.092 4.632 4.527 0.021 0.000 0.329 58 F C 1.679 177.440 175.800 -0.064 0.000 1.061 58 F CA -0.853 57.137 58.000 -0.017 0.000 0.967 58 F CB 1.322 40.315 39.000 -0.012 0.000 1.218 58 F HN 0.459 nan 8.300 nan 0.000 0.480 59 S N -0.386 115.301 115.700 -0.022 0.000 2.547 59 S HA -0.169 4.313 4.470 0.020 0.000 0.235 59 S C 0.898 175.483 174.600 -0.024 0.000 0.980 59 S CA 1.017 59.122 58.200 -0.158 0.000 0.941 59 S CB -0.813 62.047 63.200 -0.566 0.000 0.763 59 S HN 0.724 nan 8.310 nan 0.000 0.532 60 N N 0.654 119.382 118.700 0.047 0.000 2.235 60 N HA 0.084 4.836 4.740 0.020 0.000 0.209 60 N C -0.332 175.220 175.510 0.070 0.000 1.122 60 N CA 0.329 53.408 53.050 0.048 0.000 0.845 60 N CB -0.363 38.146 38.487 0.037 0.000 1.004 60 N HN 0.167 nan 8.380 nan 0.000 0.499 61 D N -0.728 119.729 120.400 0.094 0.000 2.911 61 D HA -0.149 4.503 4.640 0.020 0.000 0.199 61 D C -0.386 175.989 176.300 0.126 0.000 1.041 61 D CA 0.467 54.526 54.000 0.099 0.000 1.013 61 D CB -1.170 39.669 40.800 0.065 0.000 1.093 61 D HN 0.352 nan 8.370 nan 0.000 0.431 62 L N 0.514 121.831 121.223 0.157 0.000 2.439 62 L HA 0.360 4.712 4.340 0.020 0.000 0.261 62 L C 0.718 177.743 176.870 0.259 0.000 1.153 62 L CA 0.516 55.439 54.840 0.139 0.000 0.808 62 L CB 1.161 43.242 42.059 0.037 0.000 1.126 62 L HN -0.169 nan 8.230 nan 0.000 0.460 63 T N 2.866 117.499 114.554 0.132 0.000 2.949 63 T HA 0.321 4.683 4.350 0.020 0.000 0.300 63 T C -0.705 173.994 174.700 -0.000 0.000 0.988 63 T CA -0.442 61.659 62.100 0.001 0.000 0.993 63 T CB 1.380 70.217 68.868 -0.051 0.000 0.984 63 T HN 0.210 nan 8.240 nan 0.000 0.442 64 L N 4.903 126.147 121.223 0.035 0.000 2.313 64 L HA 0.534 4.886 4.340 0.020 0.000 0.282 64 L C -0.816 176.073 176.870 0.031 0.000 1.092 64 L CA -0.364 54.543 54.840 0.112 0.000 0.831 64 L CB 0.056 42.300 42.059 0.308 0.000 1.159 64 L HN 0.680 nan 8.230 nan 0.000 0.442 65 Y N 5.002 125.267 120.300 -0.058 0.000 2.387 65 Y HA 0.724 5.286 4.550 0.020 0.000 0.336 65 Y C -0.544 175.355 175.900 -0.002 0.000 1.067 65 Y CA -0.360 57.689 58.100 -0.085 0.000 1.114 65 Y CB 1.480 39.847 38.460 -0.154 0.000 1.208 65 Y HN 0.736 nan 8.280 nan 0.000 0.458 66 S N 5.059 120.351 115.700 -0.681 0.000 2.543 66 S HA 0.330 4.812 4.470 0.020 0.000 0.271 66 S C -2.019 172.239 174.600 -0.570 0.000 1.148 66 S CA -0.851 57.100 58.200 -0.414 0.000 0.914 66 S CB 1.457 64.632 63.200 -0.041 0.000 1.096 66 S HN 0.877 nan 8.310 nan 0.000 0.471 67 H N 2.315 121.130 119.070 -0.424 0.000 2.970 67 H HA 0.453 5.021 4.556 0.020 0.000 0.315 67 H C 0.054 175.284 175.328 -0.163 0.000 0.992 67 H CA -0.708 55.131 56.048 -0.348 0.000 1.363 67 H CB 1.090 30.616 29.762 -0.393 0.000 1.532 67 H HN 0.689 nan 8.280 nan 0.000 0.514 68 N N 3.288 122.020 118.700 0.053 0.000 2.272 68 N HA -0.151 4.601 4.740 0.020 0.000 0.185 68 N C 0.991 176.567 175.510 0.110 0.000 1.014 68 N CA 0.775 53.864 53.050 0.065 0.000 0.870 68 N CB 0.278 38.787 38.487 0.037 0.000 0.975 68 N HN 0.686 nan 8.380 nan 0.000 0.433 69 Q N -1.035 118.926 119.800 0.269 0.000 1.881 69 Q HA -0.267 4.085 4.340 0.020 0.000 0.372 69 Q C 1.548 177.515 176.000 -0.055 0.000 0.737 69 Q CA 1.771 57.607 55.803 0.055 0.000 0.914 69 Q CB -1.587 27.102 28.738 -0.082 0.000 2.970 69 Q HN 0.294 nan 8.270 nan 0.000 0.753 70 L N -1.275 119.806 121.223 -0.237 0.000 2.221 70 L HA -0.024 4.328 4.340 0.020 0.000 0.202 70 L C 2.147 178.768 176.870 -0.415 0.000 1.074 70 L CA 1.108 55.672 54.840 -0.459 0.000 0.795 70 L CB -0.250 41.264 42.059 -0.908 0.000 0.960 70 L HN 0.404 nan 8.230 nan 0.000 0.458 71 Y N -0.158 120.164 120.300 0.036 0.000 2.535 71 Y HA 0.308 4.870 4.550 0.020 0.000 0.266 71 Y C 1.761 177.675 175.900 0.024 0.000 1.088 71 Y CA -0.784 57.333 58.100 0.028 0.000 1.285 71 Y CB -0.888 37.588 38.460 0.027 0.000 1.166 71 Y HN -0.041 nan 8.280 nan 0.000 0.525 72 G N 1.286 110.171 108.800 0.141 0.000 2.391 72 G HA2 0.339 4.311 3.960 0.020 0.000 0.234 72 G HA3 0.339 4.311 3.960 0.020 0.000 0.234 72 G C -0.785 174.141 174.900 0.044 0.000 1.284 72 G CA 0.204 45.337 45.100 0.055 0.000 0.873 72 G HN -0.013 nan 8.290 nan 0.000 0.549 73 V N 2.462 122.389 119.914 0.022 0.000 2.851 73 V HA 0.405 4.537 4.120 0.020 0.000 0.307 73 V C -1.061 175.081 176.094 0.079 0.000 1.129 73 V CA -0.884 61.467 62.300 0.085 0.000 0.932 73 V CB 2.077 33.971 31.823 0.119 0.000 1.024 73 V HN 0.838 nan 8.190 nan 0.000 0.426 74 W N 4.208 125.560 121.300 0.087 0.000 2.361 74 W HA 0.693 5.366 4.660 0.021 0.000 0.309 74 W C 0.345 176.921 176.519 0.095 0.000 1.122 74 W CA -0.473 56.913 57.345 0.069 0.000 1.208 74 W CB 1.285 30.753 29.460 0.013 0.000 1.246 74 W HN 0.238 nan 8.180 nan 0.000 0.490 75 R N 2.635 123.370 120.500 0.392 0.000 2.562 75 R HA 0.586 4.938 4.340 0.020 0.000 0.298 75 R C -1.008 175.432 176.300 0.232 0.000 0.961 75 R CA -1.110 55.160 56.100 0.284 0.000 0.881 75 R CB 1.670 32.169 30.300 0.332 0.000 1.159 75 R HN 0.261 nan 8.270 nan 0.000 0.450 76 V N 3.176 123.181 119.914 0.152 0.000 2.612 76 V HA 0.618 4.750 4.120 0.020 0.000 0.301 76 V C 0.393 176.538 176.094 0.085 0.000 1.046 76 V CA -0.554 61.809 62.300 0.104 0.000 0.946 76 V CB 1.806 33.665 31.823 0.060 0.000 1.003 76 V HN 0.671 nan 8.190 nan 0.000 0.459 77 V N 0.126 120.080 119.914 0.067 0.000 3.130 77 V HA 0.680 4.812 4.120 0.020 0.000 0.308 77 V C -1.428 174.686 176.094 0.033 0.000 1.413 77 V CA -0.977 61.353 62.300 0.050 0.000 1.053 77 V CB 2.314 34.171 31.823 0.057 0.000 1.075 77 V HN 0.673 nan 8.190 nan 0.000 0.465 78 D N 1.064 121.478 120.400 0.023 0.000 2.175 78 D HA 0.399 5.051 4.640 0.020 0.000 0.248 78 D C -0.213 176.094 176.300 0.011 0.000 1.047 78 D CA -0.064 53.944 54.000 0.015 0.000 0.883 78 D CB 1.831 42.636 40.800 0.010 0.000 1.180 78 D HN 0.779 nan 8.370 nan 0.000 0.438 79 T N 1.177 115.736 114.554 0.008 0.000 2.758 79 T HA 0.366 4.728 4.350 0.020 0.000 0.281 79 T C 1.126 175.824 174.700 -0.004 0.000 0.963 79 T CA 0.643 62.745 62.100 0.002 0.000 1.201 79 T CB 0.396 69.265 68.868 0.002 0.000 0.906 79 T HN 0.689 nan 8.240 nan 0.000 0.528 80 G N 1.337 110.131 108.800 -0.010 0.000 3.876 80 G HA2 0.114 4.087 3.960 0.020 0.000 0.203 80 G HA3 0.114 4.087 3.960 0.020 0.000 0.203 80 G C 0.264 175.155 174.900 -0.015 0.000 1.162 80 G CA 0.290 45.381 45.100 -0.014 0.000 0.903 80 G HN 0.944 nan 8.290 nan 0.000 0.390 86 T N 1.044 115.552 114.554 -0.076 0.000 10.265 86 T HA -0.283 4.079 4.350 0.020 0.000 0.414 86 T C 0.436 175.101 174.700 -0.058 0.000 1.478 86 T CA 2.452 64.515 62.100 -0.062 0.000 2.460 86 T CB -1.188 67.638 68.868 -0.070 0.000 2.923 86 T HN 0.804 nan 8.240 nan 0.000 1.128 87 R N 0.509 120.953 120.500 -0.094 0.000 2.531 87 R HA 0.551 4.903 4.340 0.020 0.000 0.273 87 R C -0.002 176.365 176.300 0.111 0.000 1.070 87 R CA -0.407 55.669 56.100 -0.041 0.000 1.112 87 R CB 1.231 31.427 30.300 -0.174 0.000 1.049 87 R HN 0.201 nan 8.270 nan 0.000 0.508 88 V N 4.141 124.138 119.914 0.139 0.000 2.488 88 V HA 0.068 4.200 4.120 0.020 0.000 0.277 88 V C 0.035 176.250 176.094 0.201 0.000 1.046 88 V CA -0.491 61.900 62.300 0.151 0.000 0.986 88 V CB 0.929 32.815 31.823 0.105 0.000 0.989 88 V HN 0.450 nan 8.190 nan 0.000 0.475 89 L N 6.811 128.119 121.223 0.140 0.000 2.367 89 L HA 0.389 4.741 4.340 0.020 0.000 0.275 89 L C 1.125 178.017 176.870 0.036 0.000 1.129 89 L CA 0.735 55.535 54.840 -0.068 0.000 0.839 89 L CB 0.545 42.517 42.059 -0.146 0.000 1.133 89 L HN 0.521 nan 8.230 nan 0.000 0.453 90 R N 3.129 123.554 120.500 -0.124 0.000 2.225 90 R HA 0.392 4.744 4.340 0.020 0.000 0.194 90 R C -0.796 175.398 176.300 -0.177 0.000 0.949 90 R CA 0.351 56.325 56.100 -0.210 0.000 1.088 90 R CB 0.545 30.641 30.300 -0.341 0.000 1.106 90 R HN 0.467 nan 8.270 nan 0.000 0.566 91 V N 1.389 121.209 119.914 -0.157 0.000 2.888 91 V HA 0.377 4.509 4.120 0.020 0.000 0.309 91 V C -0.866 175.191 176.094 -0.061 0.000 1.114 91 V CA -1.065 61.181 62.300 -0.089 0.000 0.940 91 V CB 2.844 34.633 31.823 -0.057 0.000 1.021 91 V HN -0.008 nan 8.190 nan 0.000 0.426 92 K N 4.504 124.894 120.400 -0.017 0.000 2.613 92 K HA 0.653 4.985 4.320 0.020 0.000 0.248 92 K C -1.883 174.703 176.600 -0.023 0.000 0.959 92 K CA -0.540 55.746 56.287 -0.001 0.000 0.855 92 K CB 1.294 33.802 32.500 0.014 0.000 1.143 92 K HN 0.675 nan 8.250 nan 0.000 0.437 93 L N 4.575 125.835 121.223 0.063 0.000 2.294 93 L HA 0.386 4.738 4.340 0.020 0.000 0.283 93 L C -0.485 176.425 176.870 0.066 0.000 1.015 93 L CA -0.614 54.274 54.840 0.080 0.000 0.831 93 L CB 1.676 43.843 42.059 0.181 0.000 1.217 93 L HN 0.631 nan 8.230 nan 0.000 0.420 94 Q N 2.945 122.769 119.800 0.040 0.000 2.333 94 Q HA 0.555 4.907 4.340 0.020 0.000 0.267 94 Q C -0.688 175.335 176.000 0.038 0.000 1.012 94 Q CA -0.531 55.291 55.803 0.032 0.000 0.824 94 Q CB 2.254 30.997 28.738 0.009 0.000 1.290 94 Q HN 0.708 nan 8.270 nan 0.000 0.449 95 T N -0.435 114.141 114.554 0.036 0.000 2.905 95 T HA 0.646 5.008 4.350 0.020 0.000 0.283 95 T C 1.055 175.769 174.700 0.022 0.000 1.031 95 T CA -0.115 62.006 62.100 0.036 0.000 1.002 95 T CB 1.071 69.962 68.868 0.039 0.000 1.200 95 T HN 0.595 nan 8.240 nan 0.000 0.560 96 A N 1.068 123.900 122.820 0.019 0.000 1.892 96 A HA -0.143 4.189 4.320 0.020 0.000 0.218 96 A C 1.982 179.571 177.584 0.009 0.000 1.188 96 A CA 2.343 54.388 52.037 0.012 0.000 0.631 96 A CB -1.111 17.895 19.000 0.010 0.000 0.822 96 A HN 0.988 nan 8.150 nan 0.000 0.447 97 D N -1.444 118.961 120.400 0.009 0.000 2.566 97 D HA 0.040 4.692 4.640 0.020 0.000 0.253 97 D C 0.253 176.558 176.300 0.010 0.000 0.992 97 D CA 0.424 54.428 54.000 0.007 0.000 0.940 97 D CB -0.277 40.525 40.800 0.004 0.000 1.095 97 D HN 0.160 nan 8.370 nan 0.000 0.480 98 K N 0.409 120.817 120.400 0.013 0.000 2.098 98 K HA 0.596 4.928 4.320 0.020 0.000 0.258 98 K C -0.394 176.220 176.600 0.025 0.000 0.973 98 K CA -0.400 55.897 56.287 0.017 0.000 0.898 98 K CB 1.676 34.183 32.500 0.013 0.000 1.057 98 K HN -0.009 nan 8.250 nan 0.000 0.447 99 T N 1.811 116.384 114.554 0.032 0.000 2.991 99 T HA 0.475 4.837 4.350 0.020 0.000 0.303 99 T C -0.152 174.590 174.700 0.070 0.000 1.015 99 T CA -0.766 61.360 62.100 0.043 0.000 1.007 99 T CB 0.774 69.658 68.868 0.027 0.000 1.034 99 T HN 0.559 nan 8.240 nan 0.000 0.446 100 I N 1.362 121.994 120.570 0.104 0.000 2.460 100 I HA 0.788 4.970 4.170 0.020 0.000 0.298 100 I C -1.293 174.972 176.117 0.246 0.000 0.989 100 I CA -1.093 60.324 61.300 0.194 0.000 1.173 100 I CB 1.212 39.310 38.000 0.164 0.000 1.338 100 I HN 0.442 nan 8.210 nan 0.000 0.456 101 L N 6.260 127.622 121.223 0.231 0.000 2.381 101 L HA 0.496 4.848 4.340 0.020 0.000 0.274 101 L C -0.866 175.833 176.870 -0.284 0.000 0.988 101 L CA -0.715 54.078 54.840 -0.078 0.000 0.824 101 L CB 2.023 43.942 42.059 -0.233 0.000 1.263 101 L HN 0.549 nan 8.230 nan 0.000 0.410 102 L N 3.493 124.319 121.223 -0.661 0.000 2.275 102 L HA 0.532 4.884 4.340 0.020 0.000 0.288 102 L C -1.235 175.231 176.870 -0.674 0.000 1.046 102 L CA 0.125 54.377 54.840 -0.979 0.000 0.805 102 L CB 0.609 41.832 42.059 -1.394 0.000 1.193 102 L HN 0.283 nan 8.230 nan 0.000 0.426 103 Y N 3.728 123.851 120.300 -0.295 0.000 2.468 103 Y HA 0.493 5.055 4.550 0.020 0.000 0.342 103 Y C 1.452 177.285 175.900 -0.112 0.000 1.021 103 Y CA 0.213 58.224 58.100 -0.148 0.000 1.079 103 Y CB 2.108 40.519 38.460 -0.082 0.000 1.226 103 Y HN 0.826 nan 8.280 nan 0.000 0.460 104 S N -0.468 115.306 115.700 0.124 0.000 1.891 104 S HA -0.334 4.148 4.470 0.020 0.000 0.224 104 S C 0.739 175.398 174.600 0.099 0.000 0.993 104 S CA 0.991 59.257 58.200 0.110 0.000 1.595 104 S CB -1.682 61.606 63.200 0.146 0.000 2.103 104 S HN 1.146 nan 8.310 nan 0.000 0.555 105 A N 1.001 123.842 122.820 0.035 0.000 2.609 105 A HA 0.369 4.701 4.320 0.020 0.000 0.232 105 A C 1.159 178.814 177.584 0.119 0.000 1.041 105 A CA 1.033 53.095 52.037 0.042 0.000 0.753 105 A CB 0.093 19.056 19.000 -0.062 0.000 0.966 105 A HN 0.642 nan 8.150 nan 0.000 0.510 106 S N 0.156 115.958 115.700 0.170 0.000 2.539 106 S HA 0.069 4.551 4.470 0.020 0.000 0.226 106 S C 0.019 174.775 174.600 0.261 0.000 1.054 106 S CA 0.069 58.431 58.200 0.270 0.000 0.910 106 S CB 0.090 63.394 63.200 0.172 0.000 0.818 106 S HN 0.778 nan 8.310 nan 0.000 0.490 107 D N 2.167 122.675 120.400 0.179 0.000 2.551 107 D HA 0.338 4.990 4.640 0.020 0.000 0.223 107 D C -0.769 175.685 176.300 0.256 0.000 1.144 107 D CA 0.337 54.462 54.000 0.209 0.000 1.025 107 D CB -0.253 40.655 40.800 0.181 0.000 1.085 107 D HN 0.312 nan 8.370 nan 0.000 0.506 108 I N 2.053 122.820 120.570 0.327 0.000 2.447 108 I HA 0.309 4.491 4.170 0.020 0.000 0.287 108 I C -0.059 176.238 176.117 0.301 0.000 1.023 108 I CA -0.762 60.717 61.300 0.298 0.000 1.083 108 I CB 1.560 39.700 38.000 0.233 0.000 1.245 108 I HN 0.075 nan 8.210 nan 0.000 0.434 109 E N 5.550 125.909 120.200 0.265 0.000 2.390 109 E HA 0.627 4.989 4.350 0.020 0.000 0.277 109 E C -1.411 175.216 176.600 0.043 0.000 0.939 109 E CA -1.185 55.301 56.400 0.143 0.000 0.769 109 E CB 2.544 32.325 29.700 0.135 0.000 1.251 109 E HN 0.327 nan 8.360 nan 0.000 0.450 110 M N 2.547 122.095 119.600 -0.088 0.000 2.209 110 M HA 0.417 4.909 4.480 0.020 0.000 0.355 110 M C -1.833 174.371 176.300 -0.161 0.000 1.171 110 M CA -0.537 54.610 55.300 -0.255 0.000 1.069 110 M CB 0.845 32.980 32.600 -0.775 0.000 1.622 110 M HN 0.608 nan 8.290 nan 0.000 0.459 111 L N 4.841 126.001 121.223 -0.105 0.000 2.362 111 L HA 0.638 4.990 4.340 0.020 0.000 0.271 111 L C -0.153 176.702 176.870 -0.024 0.000 1.002 111 L CA -0.956 53.860 54.840 -0.040 0.000 0.818 111 L CB 1.986 44.041 42.059 -0.008 0.000 1.298 111 L HN 0.657 nan 8.230 nan 0.000 0.420 112 R N 1.973 122.476 120.500 0.004 0.000 2.532 112 R HA 0.295 4.647 4.340 0.020 0.000 0.272 112 R C -1.678 174.647 176.300 0.043 0.000 1.032 112 R CA -1.615 54.501 56.100 0.027 0.000 1.089 112 R CB 0.757 31.079 30.300 0.035 0.000 1.098 112 R HN 0.299 nan 8.270 nan 0.000 0.526 113 P HA -0.318 nan 4.420 nan 0.000 0.216 113 P C 0.901 178.230 177.300 0.048 0.000 1.167 113 P CA 1.566 64.699 63.100 0.056 0.000 0.914 113 P CB 0.095 31.824 31.700 0.047 0.000 0.793 114 E N 0.223 120.446 120.200 0.038 0.000 2.219 114 E HA -0.261 4.101 4.350 0.020 0.000 0.198 114 E C 1.831 178.451 176.600 0.034 0.000 0.998 114 E CA 1.462 57.881 56.400 0.032 0.000 0.818 114 E CB -1.205 28.510 29.700 0.025 0.000 0.741 114 E HN 0.462 nan 8.360 nan 0.000 0.477 115 Q N 0.416 120.239 119.800 0.039 0.000 2.230 115 Q HA 0.038 4.391 4.340 0.020 0.000 0.202 115 Q C 2.554 178.591 176.000 0.063 0.000 0.963 115 Q CA 0.607 56.437 55.803 0.044 0.000 0.866 115 Q CB -0.115 28.648 28.738 0.042 0.000 0.931 115 Q HN 0.309 nan 8.270 nan 0.000 0.452 116 L N -0.100 121.160 121.223 0.061 0.000 1.956 116 L HA -0.276 4.076 4.340 0.020 0.000 0.216 116 L C 2.639 179.559 176.870 0.084 0.000 1.073 116 L CA 1.730 56.612 54.840 0.071 0.000 0.762 116 L CB -1.016 41.094 42.059 0.085 0.000 0.889 116 L HN 0.240 nan 8.230 nan 0.000 0.433 117 T N -1.302 113.292 114.554 0.066 0.000 2.778 117 T HA -0.194 4.168 4.350 0.020 0.000 0.269 117 T C 1.675 176.400 174.700 0.043 0.000 1.050 117 T CA 2.004 64.135 62.100 0.052 0.000 1.137 117 T CB -0.252 68.632 68.868 0.028 0.000 0.860 117 T HN 0.649 nan 8.240 nan 0.000 0.468 118 T N -1.749 112.833 114.554 0.047 0.000 3.044 118 T HA 0.104 4.466 4.350 0.020 0.000 0.250 118 T C 0.817 175.543 174.700 0.043 0.000 1.081 118 T CA -0.307 61.809 62.100 0.028 0.000 1.040 118 T CB -0.422 68.450 68.868 0.006 0.000 0.962 118 T HN 0.474 nan 8.240 nan 0.000 0.506 119 H N 3.305 122.361 119.070 -0.024 0.000 3.070 119 H HA 0.100 4.668 4.556 0.020 0.000 0.313 119 H C -1.754 173.570 175.328 -0.007 0.000 0.997 119 H CA -1.349 54.672 56.048 -0.045 0.000 1.438 119 H CB 1.393 31.098 29.762 -0.095 0.000 1.455 119 H HN 0.050 nan 8.280 nan 0.000 0.575 120 P HA -0.224 nan 4.420 nan 0.000 0.216 120 P C 1.416 178.793 177.300 0.129 0.000 1.157 120 P CA 1.325 64.405 63.100 -0.032 0.000 0.880 120 P CB -0.133 31.499 31.700 -0.115 0.000 0.791 121 F N -0.261 119.805 119.950 0.193 0.000 2.128 121 F HA -0.080 4.459 4.527 0.020 0.000 0.295 121 F C 2.002 177.958 175.800 0.260 0.000 1.100 121 F CA 1.287 59.455 58.000 0.280 0.000 1.260 121 F CB -0.746 38.512 39.000 0.429 0.000 1.009 121 F HN -0.274 nan 8.300 nan 0.000 0.476 122 L N -0.044 121.425 121.223 0.410 0.000 2.141 122 L HA -0.215 4.137 4.340 0.020 0.000 0.209 122 L C 2.274 179.200 176.870 0.093 0.000 1.094 122 L CA 1.186 56.150 54.840 0.206 0.000 0.763 122 L CB -0.790 41.376 42.059 0.178 0.000 0.908 122 L HN 0.245 nan 8.230 nan 0.000 0.437 123 Q N -0.516 119.336 119.800 0.088 0.000 2.291 123 Q HA -0.162 4.190 4.340 0.020 0.000 0.205 123 Q C 2.117 178.138 176.000 0.035 0.000 0.970 123 Q CA 0.791 56.630 55.803 0.059 0.000 0.876 123 Q CB -0.045 28.712 28.738 0.032 0.000 0.935 123 Q HN 0.396 nan 8.270 nan 0.000 0.455 124 R N 0.267 120.736 120.500 -0.051 0.000 2.246 124 R HA 0.095 4.447 4.340 0.020 0.000 0.199 124 R C -0.568 175.664 176.300 -0.113 0.000 0.984 124 R CA 0.335 56.379 56.100 -0.093 0.000 1.015 124 R CB 0.785 30.980 30.300 -0.176 0.000 0.930 124 R HN -0.042 nan 8.270 nan 0.000 0.475 125 V N -0.114 119.720 119.914 -0.134 0.000 2.711 125 V HA 0.450 4.582 4.120 0.020 0.000 0.304 125 V C 0.164 176.253 176.094 -0.008 0.000 1.097 125 V CA -0.954 61.292 62.300 -0.089 0.000 0.906 125 V CB 1.570 33.291 31.823 -0.170 0.000 1.015 125 V HN 0.247 nan 8.190 nan 0.000 0.427 126 G N 3.988 112.787 108.800 -0.002 0.000 2.557 126 G HA2 0.727 4.699 3.960 0.020 0.000 0.302 126 G HA3 0.727 4.699 3.960 0.020 0.000 0.302 126 G C -2.950 171.924 174.900 -0.043 0.000 1.311 126 G CA -1.853 43.239 45.100 -0.013 0.000 1.030 126 G HN 0.529 nan 8.290 nan 0.000 0.509 127 P HA 0.096 nan 4.420 nan 0.000 0.269 127 P C -0.758 176.483 177.300 -0.098 0.000 1.217 127 P CA -0.053 63.010 63.100 -0.062 0.000 0.783 127 P CB 0.642 32.300 31.700 -0.070 0.000 0.898 128 D N 0.331 120.689 120.400 -0.071 0.000 2.225 128 D HA 0.052 4.704 4.640 0.020 0.000 0.248 128 D C 1.153 177.397 176.300 -0.094 0.000 1.096 128 D CA -0.434 53.519 54.000 -0.078 0.000 0.863 128 D CB 0.994 41.764 40.800 -0.049 0.000 1.156 128 D HN 0.091 nan 8.370 nan 0.000 0.450 129 V N 2.262 122.109 119.914 -0.112 0.000 2.688 129 V HA -0.161 3.971 4.120 0.020 0.000 0.256 129 V C 1.747 177.789 176.094 -0.086 0.000 1.084 129 V CA 1.071 63.303 62.300 -0.113 0.000 1.103 129 V CB -0.683 31.068 31.823 -0.120 0.000 0.688 129 V HN 0.438 nan 8.190 nan 0.000 0.480 130 L N 0.631 121.811 121.223 -0.073 0.000 2.418 130 L HA 0.297 4.649 4.340 0.020 0.000 0.218 130 L C 0.954 177.794 176.870 -0.051 0.000 1.125 130 L CA 0.621 55.425 54.840 -0.060 0.000 0.835 130 L CB -0.914 41.114 42.059 -0.052 0.000 0.953 130 L HN 0.412 nan 8.230 nan 0.000 0.454 131 D N 1.142 121.512 120.400 -0.050 0.000 2.363 131 D HA 0.007 4.659 4.640 0.020 0.000 0.263 131 D C -1.276 175.000 176.300 -0.040 0.000 1.258 131 D CA -1.624 52.353 54.000 -0.038 0.000 0.907 131 D CB 1.037 41.820 40.800 -0.028 0.000 1.107 131 D HN 0.015 nan 8.370 nan 0.000 0.495 132 P HA -0.204 nan 4.420 nan 0.000 0.218 132 P C 0.777 178.050 177.300 -0.046 0.000 1.146 132 P CA 0.874 63.950 63.100 -0.039 0.000 0.813 132 P CB 0.344 32.025 31.700 -0.033 0.000 0.778 133 N N -0.251 118.429 118.700 -0.033 0.000 2.309 133 N HA -0.072 4.680 4.740 0.020 0.000 0.182 133 N C 0.848 176.311 175.510 -0.077 0.000 1.018 133 N CA 0.265 53.283 53.050 -0.053 0.000 0.876 133 N CB -0.671 37.845 38.487 0.049 0.000 0.972 133 N HN 0.178 nan 8.380 nan 0.000 0.434 134 L N 2.335 123.524 121.223 -0.057 0.000 2.500 134 L HA 0.056 4.408 4.340 0.020 0.000 0.272 134 L C 0.487 177.301 176.870 -0.094 0.000 1.149 134 L CA 0.241 55.035 54.840 -0.076 0.000 0.897 134 L CB 0.030 42.039 42.059 -0.083 0.000 1.178 134 L HN 0.084 nan 8.230 nan 0.000 0.473 135 T N 2.484 116.975 114.554 -0.105 0.000 2.918 135 T HA 0.538 4.900 4.350 0.020 0.000 0.286 135 T C -1.942 172.676 174.700 -0.137 0.000 1.026 135 T CA -1.924 60.109 62.100 -0.112 0.000 1.031 135 T CB 1.623 70.429 68.868 -0.104 0.000 1.046 135 T HN 0.402 nan 8.240 nan 0.000 0.479 136 P HA -0.085 nan 4.420 nan 0.000 0.217 136 P C 1.049 178.237 177.300 -0.187 0.000 1.148 136 P CA 1.057 63.986 63.100 -0.286 0.000 0.828 136 P CB 0.089 31.428 31.700 -0.601 0.000 0.783 137 E N -1.008 119.115 120.200 -0.129 0.000 2.106 137 E HA -0.107 4.256 4.350 0.020 0.000 0.192 137 E C 1.943 178.510 176.600 -0.055 0.000 0.984 137 E CA 0.858 57.213 56.400 -0.074 0.000 0.806 137 E CB -1.046 28.622 29.700 -0.054 0.000 0.750 137 E HN 0.063 nan 8.360 nan 0.000 0.458 138 V N 0.193 120.065 119.914 -0.069 0.000 2.358 138 V HA -0.212 3.920 4.120 0.020 0.000 0.246 138 V C 2.197 178.269 176.094 -0.037 0.000 1.047 138 V CA 1.226 63.496 62.300 -0.050 0.000 1.035 138 V CB -0.428 31.355 31.823 -0.067 0.000 0.658 138 V HN 0.142 nan 8.190 nan 0.000 0.452 139 V N 0.067 119.938 119.914 -0.072 0.000 2.332 139 V HA -0.312 3.820 4.120 0.020 0.000 0.248 139 V C 2.466 178.581 176.094 0.035 0.000 1.055 139 V CA 2.127 64.392 62.300 -0.059 0.000 1.038 139 V CB -0.795 30.967 31.823 -0.102 0.000 0.651 139 V HN 0.556 nan 8.190 nan 0.000 0.450 140 K N -0.241 120.165 120.400 0.009 0.000 2.063 140 K HA -0.252 4.081 4.320 0.020 0.000 0.208 140 K C 2.183 178.833 176.600 0.083 0.000 1.048 140 K CA 1.854 58.168 56.287 0.044 0.000 0.928 140 K CB -0.228 32.281 32.500 0.014 0.000 0.713 140 K HN 0.522 nan 8.250 nan 0.000 0.442 141 E N 0.656 120.895 120.200 0.065 0.000 2.038 141 E HA -0.195 4.167 4.350 0.020 0.000 0.195 141 E C 2.110 178.802 176.600 0.153 0.000 1.000 141 E CA 1.431 57.882 56.400 0.084 0.000 0.803 141 E CB 0.099 29.832 29.700 0.054 0.000 0.750 141 E HN 0.210 nan 8.360 nan 0.000 0.448 142 R N 0.096 120.716 120.500 0.200 0.000 2.081 142 R HA -0.115 4.238 4.340 0.020 0.000 0.235 142 R C 2.552 179.150 176.300 0.496 0.000 1.131 142 R CA 1.013 57.344 56.100 0.385 0.000 0.960 142 R CB -0.396 30.105 30.300 0.336 0.000 0.856 142 R HN 0.196 nan 8.270 nan 0.000 0.436 143 L N 0.652 122.105 121.223 0.383 0.000 2.012 143 L HA -0.218 4.134 4.340 0.020 0.000 0.210 143 L C 2.350 179.355 176.870 0.225 0.000 1.073 143 L CA 1.380 56.390 54.840 0.283 0.000 0.748 143 L CB -0.353 41.828 42.059 0.202 0.000 0.891 143 L HN 0.218 nan 8.230 nan 0.000 0.431 144 L N -0.690 120.640 121.223 0.177 0.000 2.240 144 L HA -0.016 4.336 4.340 0.020 0.000 0.211 144 L C 1.504 178.443 176.870 0.115 0.000 1.106 144 L CA -0.115 54.800 54.840 0.125 0.000 0.793 144 L CB -0.446 41.667 42.059 0.091 0.000 0.927 144 L HN 0.314 nan 8.230 nan 0.000 0.446 145 S N 0.888 116.676 115.700 0.146 0.000 2.561 145 S HA -0.024 4.458 4.470 0.020 0.000 0.294 145 S C -1.253 173.373 174.600 0.044 0.000 1.294 145 S CA -0.918 57.339 58.200 0.095 0.000 1.055 145 S CB 0.043 63.317 63.200 0.122 0.000 0.819 145 S HN 0.112 nan 8.310 nan 0.000 0.503 146 P HA -0.156 nan 4.420 nan 0.000 0.229 146 P C 1.014 178.259 177.300 -0.093 0.000 1.150 146 P CA 0.944 64.024 63.100 -0.034 0.000 0.765 146 P CB 0.067 31.746 31.700 -0.034 0.000 0.783 147 R N -1.642 118.747 120.500 -0.185 0.000 2.246 147 R HA 0.079 4.432 4.340 0.020 0.000 0.199 147 R C 1.085 177.081 176.300 -0.506 0.000 0.984 147 R CA 0.676 56.531 56.100 -0.408 0.000 1.015 147 R CB 0.050 29.967 30.300 -0.638 0.000 0.930 147 R HN 0.099 nan 8.270 nan 0.000 0.475 148 F N -0.372 119.585 119.950 0.012 0.000 2.729 148 F HA 0.210 4.750 4.527 0.022 0.000 0.304 148 F C 1.720 177.485 175.800 -0.058 0.000 1.008 148 F CA -0.273 57.706 58.000 -0.035 0.000 1.188 148 F CB -0.189 38.791 39.000 -0.033 0.000 0.980 148 F HN -0.116 nan 8.300 nan 0.000 0.627 149 R N 0.308 120.901 120.500 0.155 0.000 2.332 149 R HA -0.203 4.149 4.340 0.020 0.000 0.239 149 R C 0.659 176.963 176.300 0.008 0.000 1.160 149 R CA 1.900 58.049 56.100 0.082 0.000 1.020 149 R CB -0.902 29.438 30.300 0.065 0.000 0.859 149 R HN 0.213 nan 8.270 nan 0.000 0.478 150 N N 0.090 118.785 118.700 -0.008 0.000 2.234 150 N HA 0.083 4.835 4.740 0.020 0.000 0.227 150 N C -0.890 174.571 175.510 -0.081 0.000 1.151 150 N CA -0.325 52.692 53.050 -0.055 0.000 0.865 150 N CB 0.572 39.031 38.487 -0.047 0.000 1.066 150 N HN 0.081 nan 8.380 nan 0.000 0.515 151 R N 0.585 121.038 120.500 -0.077 0.000 2.532 151 R HA 0.304 4.656 4.340 0.020 0.000 0.295 151 R C -0.334 175.824 176.300 -0.237 0.000 0.968 151 R CA -0.504 55.535 56.100 -0.101 0.000 0.916 151 R CB 1.258 31.550 30.300 -0.013 0.000 1.124 151 R HN 0.326 nan 8.270 nan 0.000 0.463 152 Q N 1.381 121.039 119.800 -0.235 0.000 2.314 152 Q HA 0.098 4.450 4.340 0.020 0.000 0.258 152 Q C 0.436 176.305 176.000 -0.218 0.000 0.954 152 Q CA -0.094 55.507 55.803 -0.337 0.000 0.890 152 Q CB 0.462 29.055 28.738 -0.242 0.000 1.210 152 Q HN 0.424 nan 8.270 nan 0.000 0.410 153 F N 0.928 120.813 119.950 -0.108 0.000 2.408 153 F HA -0.151 4.389 4.527 0.022 0.000 0.300 153 F C 2.017 177.759 175.800 -0.096 0.000 1.090 153 F CA 0.797 58.732 58.000 -0.108 0.000 1.427 153 F CB -0.996 37.974 39.000 -0.051 0.000 1.070 153 F HN 0.711 nan 8.300 nan 0.000 0.549 154 A N 0.434 123.246 122.820 -0.012 0.000 1.892 154 A HA -0.097 4.235 4.320 0.020 0.000 0.218 154 A C 2.612 180.183 177.584 -0.022 0.000 1.188 154 A CA 2.139 54.108 52.037 -0.113 0.000 0.631 154 A CB -1.370 17.471 19.000 -0.266 0.000 0.822 154 A HN 0.409 nan 8.150 nan 0.000 0.447 155 G N -1.363 107.421 108.800 -0.027 0.000 2.608 155 G HA2 0.167 4.139 3.960 0.020 0.000 0.210 155 G HA3 0.167 4.139 3.960 0.020 0.000 0.210 155 G C 1.377 176.284 174.900 0.012 0.000 1.139 155 G CA 0.680 45.779 45.100 -0.001 0.000 0.812 155 G HN 0.407 nan 8.290 nan 0.000 0.529 156 L N 0.561 121.775 121.223 -0.016 0.000 2.043 156 L HA 0.013 4.366 4.340 0.020 0.000 0.212 156 L C 2.144 178.999 176.870 -0.025 0.000 1.075 156 L CA 1.464 56.247 54.840 -0.094 0.000 0.752 156 L CB -0.358 41.574 42.059 -0.211 0.000 0.891 156 L HN 0.107 nan 8.230 nan 0.000 0.432 157 L N -0.903 120.347 121.223 0.045 0.000 2.610 157 L HA 0.005 4.357 4.340 0.020 0.000 0.232 157 L C 1.487 178.406 176.870 0.082 0.000 1.149 157 L CA 1.019 55.920 54.840 0.102 0.000 0.872 157 L CB -0.420 41.700 42.059 0.101 0.000 0.992 157 L HN 0.257 nan 8.230 nan 0.000 0.447 158 L N -1.730 119.534 121.223 0.069 0.000 3.016 158 L HA 0.265 4.617 4.340 0.020 0.000 0.267 158 L C -0.069 176.833 176.870 0.054 0.000 1.182 158 L CA -0.133 54.741 54.840 0.057 0.000 0.997 158 L CB 0.573 42.670 42.059 0.063 0.000 1.354 158 L HN 0.019 nan 8.230 nan 0.000 0.569 159 D N 0.844 121.286 120.400 0.069 0.000 2.349 159 D HA 0.081 4.733 4.640 0.020 0.000 0.232 159 D C 1.155 177.504 176.300 0.081 0.000 1.071 159 D CA -0.349 53.697 54.000 0.077 0.000 0.832 159 D CB 1.431 42.287 40.800 0.093 0.000 1.086 159 D HN 0.203 nan 8.370 nan 0.000 0.504 160 Q N 3.176 123.005 119.800 0.049 0.000 2.297 160 Q HA -0.168 4.184 4.340 0.020 0.000 0.208 160 Q C 1.291 177.309 176.000 0.031 0.000 0.981 160 Q CA 1.436 57.251 55.803 0.020 0.000 0.876 160 Q CB -0.110 28.632 28.738 0.008 0.000 0.921 160 Q HN 0.371 nan 8.270 nan 0.000 0.446 161 A N 0.252 123.127 122.820 0.091 0.000 2.067 161 A HA -0.079 4.253 4.320 0.020 0.000 0.219 161 A C 1.633 179.360 177.584 0.237 0.000 1.158 161 A CA 0.981 53.119 52.037 0.169 0.000 0.661 161 A CB -0.528 18.617 19.000 0.242 0.000 0.801 161 A HN 0.580 nan 8.150 nan 0.000 0.452 162 F N -0.660 119.206 119.950 -0.141 0.000 2.208 162 F HA 0.476 5.014 4.527 0.018 0.000 0.282 162 F C 0.263 175.904 175.800 -0.265 0.000 1.071 162 F CA 0.287 57.968 58.000 -0.532 0.000 1.228 162 F CB 0.141 38.693 39.000 -0.746 0.000 1.088 162 F HN -0.012 nan 8.300 nan 0.000 0.512 163 L N 0.497 121.453 121.223 -0.444 0.000 2.482 163 L HA 0.589 4.941 4.340 0.020 0.000 0.263 163 L C -0.770 175.985 176.870 -0.191 0.000 0.957 163 L CA -1.111 53.454 54.840 -0.457 0.000 0.836 163 L CB 1.750 43.415 42.059 -0.656 0.000 1.324 163 L HN 0.097 nan 8.230 nan 0.000 0.406 164 A N 1.164 123.896 122.820 -0.147 0.000 2.302 164 A HA 0.685 5.017 4.320 0.020 0.000 0.285 164 A C 0.900 178.431 177.584 -0.088 0.000 1.105 164 A CA 0.422 52.408 52.037 -0.084 0.000 0.816 164 A CB 0.825 19.792 19.000 -0.055 0.000 1.067 164 A HN 1.257 nan 8.150 nan 0.000 0.489 165 G N -0.177 108.583 108.800 -0.067 0.000 2.171 165 G HA2 -0.145 3.827 3.960 0.020 0.000 0.238 165 G HA3 -0.145 3.827 3.960 0.020 0.000 0.238 165 G C -0.259 174.575 174.900 -0.111 0.000 1.039 165 G CA 0.293 45.349 45.100 -0.075 0.000 0.759 165 G HN 0.851 nan 8.290 nan 0.000 0.501 166 L N 1.461 122.619 121.223 -0.108 0.000 2.387 166 L HA 0.533 4.885 4.340 0.020 0.000 0.259 166 L C 1.196 177.961 176.870 -0.175 0.000 1.050 166 L CA -0.394 54.362 54.840 -0.140 0.000 0.922 166 L CB 0.990 43.005 42.059 -0.074 0.000 1.280 166 L HN 0.271 nan 8.230 nan 0.000 0.449 167 G N 0.296 108.892 108.800 -0.339 0.000 2.467 167 G HA2 -0.030 3.942 3.960 0.020 0.000 0.257 167 G HA3 -0.030 3.942 3.960 0.020 0.000 0.257 167 G C 0.785 175.443 174.900 -0.404 0.000 1.227 167 G CA -0.299 44.569 45.100 -0.387 0.000 0.835 167 G HN 0.619 nan 8.290 nan 0.000 0.556 168 N N 0.439 119.046 118.700 -0.156 0.000 2.060 168 N HA -0.291 4.461 4.740 0.020 0.000 0.195 168 N C 2.037 177.471 175.510 -0.127 0.000 1.028 168 N CA 2.616 55.654 53.050 -0.019 0.000 0.861 168 N CB -0.476 38.107 38.487 0.160 0.000 1.029 168 N HN 0.757 nan 8.380 nan 0.000 0.428 169 Y N -0.759 119.316 120.300 -0.376 0.000 2.365 169 Y HA -0.030 4.530 4.550 0.017 0.000 0.287 169 Y C 1.733 177.456 175.900 -0.295 0.000 1.162 169 Y CA 0.909 58.444 58.100 -0.942 0.000 1.260 169 Y CB -0.617 36.795 38.460 -1.746 0.000 0.976 169 Y HN 0.125 nan 8.280 nan 0.000 0.548 170 L N -0.069 120.855 121.223 -0.499 0.000 2.253 170 L HA 0.074 4.426 4.340 0.020 0.000 0.205 170 L C 2.879 179.729 176.870 -0.033 0.000 1.078 170 L CA 0.775 55.486 54.840 -0.214 0.000 0.805 170 L CB -0.411 41.408 42.059 -0.400 0.000 0.963 170 L HN 0.123 nan 8.230 nan 0.000 0.459 171 R N 0.746 121.227 120.500 -0.030 0.000 2.091 171 R HA -0.172 4.180 4.340 0.020 0.000 0.238 171 R C 2.151 178.572 176.300 0.201 0.000 1.136 171 R CA 2.194 58.357 56.100 0.105 0.000 0.959 171 R CB -0.230 30.165 30.300 0.157 0.000 0.856 171 R HN 0.365 nan 8.270 nan 0.000 0.437 172 V N -1.517 118.505 119.914 0.180 0.000 2.548 172 V HA -0.046 4.086 4.120 0.020 0.000 0.249 172 V C 1.824 178.036 176.094 0.198 0.000 1.055 172 V CA 1.334 63.721 62.300 0.145 0.000 1.065 172 V CB -0.319 31.578 31.823 0.122 0.000 0.681 172 V HN 0.179 nan 8.190 nan 0.000 0.462 173 E N 0.899 121.231 120.200 0.221 0.000 2.072 173 E HA 0.002 4.364 4.350 0.020 0.000 0.190 173 E C 2.264 179.043 176.600 0.297 0.000 0.982 173 E CA 1.595 58.166 56.400 0.286 0.000 0.803 173 E CB -0.252 29.655 29.700 0.345 0.000 0.755 173 E HN 0.658 nan 8.360 nan 0.000 0.453 174 I N 1.141 121.836 120.570 0.209 0.000 2.163 174 I HA -0.292 3.890 4.170 0.020 0.000 0.243 174 I C 2.486 178.695 176.117 0.152 0.000 1.085 174 I CA 1.079 62.469 61.300 0.150 0.000 1.347 174 I CB -0.334 37.711 38.000 0.075 0.000 1.044 174 I HN 0.053 nan 8.210 nan 0.000 0.408 175 L N -0.979 120.363 121.223 0.198 0.000 2.093 175 L HA -0.218 4.134 4.340 0.020 0.000 0.208 175 L C 2.443 179.459 176.870 0.243 0.000 1.085 175 L CA 1.333 56.302 54.840 0.215 0.000 0.755 175 L CB -0.608 41.669 42.059 0.362 0.000 0.904 175 L HN 0.446 nan 8.230 nan 0.000 0.435 176 W N 1.087 122.459 121.300 0.120 0.000 2.402 176 W HA -0.218 4.430 4.660 -0.020 0.000 0.286 176 W C 2.692 179.262 176.519 0.084 0.000 1.221 176 W CA 1.533 58.946 57.345 0.113 0.000 1.257 176 W CB -0.015 29.506 29.460 0.102 0.000 1.120 176 W HN 0.152 nan 8.180 nan 0.000 0.551 177 Q N 0.202 120.116 119.800 0.189 0.000 2.224 177 Q HA -0.165 4.187 4.340 0.020 0.000 0.203 177 Q C 1.603 177.531 176.000 -0.120 0.000 0.970 177 Q CA 2.253 58.058 55.803 0.004 0.000 0.865 177 Q CB -0.151 28.672 28.738 0.143 0.000 0.922 177 Q HN 0.287 nan 8.270 nan 0.000 0.445 178 V N -4.031 115.837 119.914 -0.076 0.000 3.621 178 V HA 0.444 4.576 4.120 0.020 0.000 0.285 178 V C 0.981 177.000 176.094 -0.124 0.000 1.346 178 V CA 0.313 62.558 62.300 -0.093 0.000 1.104 178 V CB -0.110 31.671 31.823 -0.070 0.000 0.913 178 V HN 0.317 nan 8.190 nan 0.000 0.432 179 G N 1.172 109.880 108.800 -0.153 0.000 2.246 179 G HA2 -0.228 3.744 3.960 0.020 0.000 0.273 179 G HA3 -0.228 3.744 3.960 0.020 0.000 0.273 179 G C -0.337 174.518 174.900 -0.074 0.000 1.055 179 G CA 0.721 45.748 45.100 -0.123 0.000 0.851 179 G HN 0.598 nan 8.290 nan 0.000 0.500 180 L N 0.213 121.421 121.223 -0.025 0.000 2.354 180 L HA 0.738 5.090 4.340 0.020 0.000 0.269 180 L C 0.997 177.953 176.870 0.143 0.000 1.005 180 L CA -0.722 54.070 54.840 -0.079 0.000 0.819 180 L CB 2.144 44.125 42.059 -0.130 0.000 1.311 180 L HN 0.313 nan 8.230 nan 0.000 0.423 181 T N -2.100 112.529 114.554 0.126 0.000 2.902 181 T HA 0.259 4.621 4.350 0.020 0.000 0.280 181 T C 1.207 175.967 174.700 0.099 0.000 0.992 181 T CA -0.153 62.051 62.100 0.173 0.000 1.015 181 T CB 1.558 70.478 68.868 0.087 0.000 1.044 181 T HN 0.727 nan 8.240 nan 0.000 0.520 182 G N 0.699 109.337 108.800 -0.271 0.000 2.625 182 G HA2 -0.169 3.803 3.960 0.020 0.000 0.214 182 G HA3 -0.169 3.803 3.960 0.020 0.000 0.214 182 G C 1.111 175.871 174.900 -0.232 0.000 1.132 182 G CA 0.473 45.353 45.100 -0.366 0.000 0.782 182 G HN 0.900 nan 8.290 nan 0.000 0.538 183 N N -0.654 117.942 118.700 -0.173 0.000 2.467 183 N HA 0.035 4.787 4.740 0.020 0.000 0.184 183 N C 0.509 175.859 175.510 -0.267 0.000 1.106 183 N CA -0.037 52.888 53.050 -0.209 0.000 0.892 183 N CB -0.180 38.187 38.487 -0.201 0.000 0.969 183 N HN 0.354 nan 8.380 nan 0.000 0.454 184 H N 0.045 118.918 119.070 -0.328 0.000 2.597 184 H HA 0.639 5.209 4.556 0.023 0.000 0.370 184 H C 0.505 175.212 175.328 -1.035 0.000 1.281 184 H CA 0.428 56.196 56.048 -0.466 0.000 1.422 184 H CB 0.603 30.237 29.762 -0.214 0.000 1.524 184 H HN 0.316 nan 8.280 nan 0.000 0.607 185 K N -0.074 119.906 120.400 -0.701 0.000 2.464 185 K HA 0.675 5.007 4.320 0.020 0.000 0.253 185 K C 0.703 177.148 176.600 -0.257 0.000 0.933 185 K CA -0.320 55.537 56.287 -0.716 0.000 0.801 185 K CB 1.104 33.392 32.500 -0.354 0.000 1.271 185 K HN 0.727 nan 8.250 nan 0.000 0.430 186 A N 1.029 123.871 122.820 0.037 0.000 2.139 186 A HA -0.179 4.153 4.320 0.020 0.000 0.221 186 A C 1.887 179.542 177.584 0.117 0.000 1.159 186 A CA 2.367 54.563 52.037 0.265 0.000 0.662 186 A CB -0.671 18.489 19.000 0.266 0.000 0.796 186 A HN 0.847 nan 8.150 nan 0.000 0.463 187 K N 0.178 120.599 120.400 0.034 0.000 2.167 187 K HA -0.112 4.220 4.320 0.020 0.000 0.203 187 K C 0.796 177.406 176.600 0.017 0.000 1.052 187 K CA 1.419 57.717 56.287 0.018 0.000 0.956 187 K CB -0.376 32.115 32.500 -0.015 0.000 0.735 187 K HN 0.494 nan 8.250 nan 0.000 0.451 188 D N 0.783 121.189 120.400 0.009 0.000 2.325 188 D HA 0.085 4.737 4.640 0.020 0.000 0.225 188 D C 0.120 176.465 176.300 0.075 0.000 1.096 188 D CA -0.176 53.836 54.000 0.019 0.000 0.844 188 D CB 0.079 40.862 40.800 -0.029 0.000 0.925 188 D HN 0.127 nan 8.370 nan 0.000 0.513 189 L N 1.117 122.399 121.223 0.099 0.000 2.343 189 L HA 0.349 4.701 4.340 0.020 0.000 0.275 189 L C 0.280 177.192 176.870 0.071 0.000 1.056 189 L CA -1.209 53.696 54.840 0.108 0.000 0.804 189 L CB 1.123 43.272 42.059 0.149 0.000 1.203 189 L HN 0.083 nan 8.230 nan 0.000 0.440 190 N N 1.289 120.022 118.700 0.055 0.000 2.463 190 N HA 0.332 5.084 4.740 0.020 0.000 0.270 190 N C 0.683 176.217 175.510 0.040 0.000 1.205 190 N CA -0.077 52.998 53.050 0.041 0.000 0.974 190 N CB 0.986 39.492 38.487 0.032 0.000 1.197 190 N HN 0.630 nan 8.380 nan 0.000 0.504 191 A N 0.986 123.827 122.820 0.035 0.000 1.881 191 A HA -0.236 4.096 4.320 0.020 0.000 0.219 191 A C 2.245 179.850 177.584 0.034 0.000 1.215 191 A CA 2.794 54.852 52.037 0.034 0.000 0.648 191 A CB -1.839 17.178 19.000 0.029 0.000 0.832 191 A HN 0.938 nan 8.150 nan 0.000 0.455 192 A N -1.164 121.673 122.820 0.027 0.000 1.892 192 A HA -0.287 4.045 4.320 0.020 0.000 0.218 192 A C 2.154 179.751 177.584 0.022 0.000 1.188 192 A CA 1.996 54.046 52.037 0.022 0.000 0.631 192 A CB -0.695 18.313 19.000 0.013 0.000 0.822 192 A HN 0.711 nan 8.150 nan 0.000 0.447 193 Q N -1.007 118.805 119.800 0.019 0.000 2.050 193 Q HA -0.103 4.249 4.340 0.020 0.000 0.202 193 Q C 2.182 178.193 176.000 0.018 0.000 0.980 193 Q CA 1.198 57.008 55.803 0.011 0.000 0.840 193 Q CB -0.309 28.438 28.738 0.015 0.000 0.898 193 Q HN 0.596 nan 8.270 nan 0.000 0.424 194 L N 1.225 122.470 121.223 0.037 0.000 2.013 194 L HA -0.261 4.091 4.340 0.020 0.000 0.212 194 L C 1.876 178.762 176.870 0.028 0.000 1.073 194 L CA 2.301 57.164 54.840 0.038 0.000 0.753 194 L CB -0.754 41.338 42.059 0.054 0.000 0.890 194 L HN 0.313 nan 8.230 nan 0.000 0.432 195 D N -0.783 119.647 120.400 0.050 0.000 2.117 195 D HA -0.151 4.501 4.640 0.020 0.000 0.197 195 D C 2.160 178.556 176.300 0.160 0.000 0.987 195 D CA 1.420 55.477 54.000 0.095 0.000 0.829 195 D CB 0.193 41.067 40.800 0.124 0.000 0.961 195 D HN 0.382 nan 8.370 nan 0.000 0.460 196 A N 0.181 123.057 122.820 0.094 0.000 1.865 196 A HA -0.149 4.183 4.320 0.020 0.000 0.217 196 A C 2.166 179.782 177.584 0.052 0.000 1.191 196 A CA 1.603 53.683 52.037 0.071 0.000 0.623 196 A CB -1.081 17.924 19.000 0.009 0.000 0.826 196 A HN 0.409 nan 8.150 nan 0.000 0.444 197 L N -0.224 120.992 121.223 -0.011 0.000 2.046 197 L HA -0.070 4.282 4.340 0.020 0.000 0.208 197 L C 2.663 179.501 176.870 -0.053 0.000 1.077 197 L CA 2.226 57.020 54.840 -0.075 0.000 0.747 197 L CB -0.975 40.973 42.059 -0.185 0.000 0.896 197 L HN 0.371 nan 8.230 nan 0.000 0.432 198 A N -1.158 121.635 122.820 -0.044 0.000 1.892 198 A HA -0.274 4.058 4.320 0.020 0.000 0.218 198 A C 2.261 179.762 177.584 -0.139 0.000 1.188 198 A CA 1.974 53.950 52.037 -0.101 0.000 0.631 198 A CB -1.057 17.852 19.000 -0.153 0.000 0.822 198 A HN 0.698 nan 8.150 nan 0.000 0.447 199 H N -0.750 118.303 119.070 -0.030 0.000 2.389 199 H HA -0.004 4.565 4.556 0.022 0.000 0.299 199 H C 2.580 177.894 175.328 -0.023 0.000 1.081 199 H CA 1.334 57.366 56.048 -0.026 0.000 1.345 199 H CB -0.364 29.387 29.762 -0.019 0.000 1.393 199 H HN 0.551 nan 8.280 nan 0.000 0.520 200 A N 1.276 124.152 122.820 0.092 0.000 1.902 200 A HA -0.124 4.208 4.320 0.020 0.000 0.217 200 A C 2.630 180.225 177.584 0.018 0.000 1.181 200 A CA 0.992 53.062 52.037 0.055 0.000 0.623 200 A CB -0.911 18.113 19.000 0.039 0.000 0.818 200 A HN 0.271 nan 8.150 nan 0.000 0.443 201 L N -0.844 120.369 121.223 -0.017 0.000 2.191 201 L HA -0.174 4.178 4.340 0.020 0.000 0.212 201 L C 2.392 179.226 176.870 -0.059 0.000 1.103 201 L CA 0.888 55.704 54.840 -0.040 0.000 0.769 201 L CB -0.325 41.703 42.059 -0.051 0.000 0.908 201 L HN 0.405 nan 8.230 nan 0.000 0.438 202 L N -1.557 119.634 121.223 -0.053 0.000 2.265 202 L HA -0.024 4.328 4.340 0.020 0.000 0.195 202 L C 2.392 179.241 176.870 -0.035 0.000 1.083 202 L CA 0.543 55.348 54.840 -0.059 0.000 0.798 202 L CB -0.426 41.592 42.059 -0.069 0.000 0.989 202 L HN 0.107 nan 8.230 nan 0.000 0.472 203 E N 0.816 121.018 120.200 0.004 0.000 2.049 203 E HA -0.256 4.106 4.350 0.020 0.000 0.198 203 E C 2.198 178.793 176.600 -0.008 0.000 1.007 203 E CA 1.612 58.020 56.400 0.013 0.000 0.809 203 E CB -0.132 29.600 29.700 0.054 0.000 0.749 203 E HN 0.387 nan 8.360 nan 0.000 0.450 204 I N 0.616 121.193 120.570 0.012 0.000 2.127 204 I HA -0.216 3.966 4.170 0.020 0.000 0.241 204 I C -0.772 175.268 176.117 -0.128 0.000 1.075 204 I CA 1.140 62.443 61.300 0.004 0.000 1.334 204 I CB -1.139 36.916 38.000 0.091 0.000 1.040 204 I HN 0.083 nan 8.210 nan 0.000 0.405 205 P HA -0.143 nan 4.420 nan 0.000 0.215 205 P C 1.458 178.665 177.300 -0.155 0.000 1.157 205 P CA 1.573 64.588 63.100 -0.142 0.000 0.868 205 P CB -0.060 31.571 31.700 -0.114 0.000 0.788 206 R N -1.710 118.719 120.500 -0.118 0.000 2.115 206 R HA -0.084 4.268 4.340 0.020 0.000 0.230 206 R C 2.510 178.732 176.300 -0.130 0.000 1.111 206 R CA 1.724 57.762 56.100 -0.103 0.000 0.976 206 R CB -1.238 29.021 30.300 -0.068 0.000 0.870 206 R HN 0.227 nan 8.270 nan 0.000 0.445 207 F N 0.104 119.962 119.950 -0.154 0.000 2.407 207 F HA -0.053 4.486 4.527 0.020 0.000 0.299 207 F C 2.513 178.102 175.800 -0.351 0.000 1.097 207 F CA 1.523 59.423 58.000 -0.167 0.000 1.422 207 F CB -0.681 38.271 39.000 -0.080 0.000 1.067 207 F HN 0.162 nan 8.300 nan 0.000 0.539 208 S N -1.110 114.264 115.700 -0.543 0.000 2.395 208 S HA 0.006 4.488 4.470 0.020 0.000 0.225 208 S C 2.251 176.649 174.600 -0.336 0.000 1.027 208 S CA 1.816 59.566 58.200 -0.749 0.000 0.965 208 S CB -1.084 61.681 63.200 -0.725 0.000 0.812 208 S HN 0.981 nan 8.310 nan 0.000 0.482 209 Y N 0.205 120.381 120.300 -0.206 0.000 2.153 209 Y HA 0.496 5.058 4.550 0.020 0.000 0.289 209 Y C 2.208 178.054 175.900 -0.090 0.000 1.127 209 Y CA 0.682 58.715 58.100 -0.113 0.000 1.131 209 Y CB -1.370 37.041 38.460 -0.081 0.000 0.995 209 Y HN 0.529 nan 8.280 nan 0.000 0.505 210 A N 0.608 123.375 122.820 -0.089 0.000 3.004 210 A HA 0.467 4.799 4.320 0.020 0.000 0.254 210 A C 0.601 178.156 177.584 -0.049 0.000 1.857 210 A CA 1.276 53.279 52.037 -0.057 0.000 1.460 210 A CB -1.428 17.543 19.000 -0.048 0.000 0.963 210 A HN 0.938 nan 8.150 nan 0.000 0.624 211 T N -0.392 114.133 114.554 -0.049 0.000 2.632 211 T HA 0.451 4.813 4.350 0.020 0.000 0.290 211 T C -1.754 172.934 174.700 -0.020 0.000 1.899 211 T CA -0.585 61.502 62.100 -0.022 0.000 0.946 211 T CB 0.548 69.406 68.868 -0.017 0.000 2.024 211 T HN 0.844 nan 8.240 nan 0.000 0.471 212 R N -0.072 120.432 120.500 0.007 0.000 1.181 212 R HA -0.066 4.286 4.340 0.020 0.000 0.422 212 R C 0.254 176.571 176.300 0.028 0.000 1.335 212 R CA 0.636 56.743 56.100 0.011 0.000 1.047 212 R CB -1.726 28.563 30.300 -0.018 0.000 3.189 212 R HN 1.228 nan 8.270 nan 0.000 0.504 218 N N 1.118 119.872 118.700 0.090 0.000 2.520 218 N HA -0.112 4.640 4.740 0.020 0.000 0.185 218 N C 1.568 177.101 175.510 0.038 0.000 1.068 218 N CA 1.593 54.654 53.050 0.020 0.000 0.911 218 N CB -0.459 38.037 38.487 0.016 0.000 0.961 218 N HN 0.196 nan 8.380 nan 0.000 0.446 219 K N 0.448 120.913 120.400 0.109 0.000 2.366 219 K HA -0.023 4.309 4.320 0.020 0.000 0.198 219 K C 1.558 178.254 176.600 0.161 0.000 1.044 219 K CA 1.348 57.701 56.287 0.110 0.000 0.973 219 K CB -1.089 31.474 32.500 0.105 0.000 0.767 219 K HN 0.880 nan 8.250 nan 0.000 0.475 220 H N -3.046 116.055 119.070 0.051 0.000 3.622 220 H HA 0.200 4.770 4.556 0.024 0.000 0.259 220 H C -0.252 175.151 175.328 0.125 0.000 1.145 220 H CA 0.034 56.121 56.048 0.065 0.000 1.178 220 H CB 0.066 29.860 29.762 0.053 0.000 1.542 220 H HN 0.474 nan 8.280 nan 0.000 0.586 221 H N 0.064 118.816 119.070 -0.530 0.000 3.029 221 H HA 0.438 5.008 4.556 0.022 0.000 0.358 221 H C -1.020 174.176 175.328 -0.219 0.000 1.129 221 H CA -0.087 55.697 56.048 -0.440 0.000 1.230 221 H CB 2.511 31.873 29.762 -0.667 0.000 1.827 221 H HN 0.364 nan 8.280 nan 0.000 0.530 222 G N 2.112 110.482 108.800 -0.716 0.000 2.356 222 G HA2 0.504 4.476 3.960 0.020 0.000 0.298 222 G HA3 0.504 4.476 3.960 0.020 0.000 0.298 222 G C -0.099 174.372 174.900 -0.715 0.000 1.145 222 G CA 0.023 44.804 45.100 -0.532 0.000 0.850 222 G HN 0.733 nan 8.290 nan 0.000 0.487 223 A N 1.763 124.372 122.820 -0.352 0.000 2.448 223 A HA 0.301 4.633 4.320 0.020 0.000 0.239 223 A C 1.520 179.014 177.584 -0.150 0.000 1.080 223 A CA -0.326 51.597 52.037 -0.190 0.000 0.779 223 A CB 0.398 19.354 19.000 -0.073 0.000 1.026 223 A HN 0.924 nan 8.150 nan 0.000 0.499 224 L N 1.006 122.207 121.223 -0.036 0.000 2.141 224 L HA 0.087 4.439 4.340 0.020 0.000 0.209 224 L C 0.754 177.623 176.870 -0.002 0.000 1.094 224 L CA 1.342 56.177 54.840 -0.009 0.000 0.763 224 L CB -0.466 41.618 42.059 0.043 0.000 0.908 224 L HN 0.648 nan 8.230 nan 0.000 0.437 225 F N 2.062 121.926 119.950 -0.144 0.000 2.424 225 F HA 0.439 4.985 4.527 0.032 0.000 0.356 225 F C 0.063 175.698 175.800 -0.275 0.000 1.110 225 F CA -0.721 57.164 58.000 -0.192 0.000 1.161 225 F CB 0.092 38.964 39.000 -0.214 0.000 1.115 225 F HN -0.139 nan 8.300 nan 0.000 0.507 226 R N 5.736 125.694 120.500 -0.904 0.000 2.589 226 R HA 0.339 4.691 4.340 0.020 0.000 0.293 226 R C -1.111 174.588 176.300 -1.001 0.000 0.963 226 R CA -0.925 54.714 56.100 -0.767 0.000 0.905 226 R CB 1.176 31.241 30.300 -0.391 0.000 1.144 226 R HN 0.525 nan 8.270 nan 0.000 0.459 227 F N 1.648 121.269 119.950 -0.548 0.000 2.450 227 F HA 0.147 4.687 4.527 0.021 0.000 0.339 227 F C 1.804 177.365 175.800 -0.399 0.000 1.146 227 F CA 0.317 58.073 58.000 -0.407 0.000 1.267 227 F CB 0.632 39.528 39.000 -0.173 0.000 1.178 227 F HN 0.211 nan 8.300 nan 0.000 0.585 228 K N 1.142 121.419 120.400 -0.205 0.000 2.387 228 K HA 0.171 4.503 4.320 0.020 0.000 0.197 228 K C 0.986 177.258 176.600 -0.548 0.000 1.127 228 K CA 1.071 57.014 56.287 -0.572 0.000 0.950 228 K CB 0.305 32.133 32.500 -1.120 0.000 1.017 228 K HN 0.510 nan 8.250 nan 0.000 0.519 229 V N -2.978 116.742 119.914 -0.323 0.000 3.356 229 V HA 0.335 4.467 4.120 0.020 0.000 0.274 229 V C 0.158 176.143 176.094 -0.183 0.000 1.631 229 V CA -0.591 61.577 62.300 -0.220 0.000 1.025 229 V CB -0.379 31.342 31.823 -0.171 0.000 0.840 229 V HN -0.016 nan 8.190 nan 0.000 0.419 230 F N 4.222 123.886 119.950 -0.476 0.000 2.541 230 F HA 0.518 5.054 4.527 0.015 0.000 0.378 230 F C 1.092 176.323 175.800 -0.950 0.000 1.068 230 F CA 0.475 57.856 58.000 -1.031 0.000 1.199 230 F CB -0.718 37.492 39.000 -1.318 0.000 1.091 230 F HN 0.523 nan 8.300 nan 0.000 0.555 231 H N 3.140 121.115 119.070 -1.825 0.000 1.452 231 H HA -0.274 4.294 4.556 0.020 0.000 0.090 231 H C 1.525 176.668 175.328 -0.309 0.000 0.627 231 H CA 0.906 56.469 56.048 -0.809 0.000 1.901 231 H CB -0.898 28.367 29.762 -0.829 0.000 2.257 231 H HN 0.730 nan 8.280 nan 0.000 0.961 232 R N 0.977 121.423 120.500 -0.090 0.000 4.012 232 R HA -0.183 4.169 4.340 0.020 0.000 0.355 232 R C -0.324 175.946 176.300 -0.050 0.000 1.225 232 R CA 1.398 57.449 56.100 -0.082 0.000 1.149 232 R CB -1.742 28.483 30.300 -0.124 0.000 1.603 232 R HN 0.705 nan 8.270 nan 0.000 0.574 233 D N 0.533 120.943 120.400 0.017 0.000 2.488 233 D HA 0.145 4.797 4.640 0.020 0.000 0.238 233 D C 1.262 177.521 176.300 -0.068 0.000 1.138 233 D CA 1.099 55.085 54.000 -0.023 0.000 0.873 233 D CB 0.753 41.550 40.800 -0.006 0.000 1.183 233 D HN 0.280 nan 8.370 nan 0.000 0.458 234 G N 1.432 110.176 108.800 -0.094 0.000 2.195 234 G HA2 -0.230 3.742 3.960 0.020 0.000 0.246 234 G HA3 -0.230 3.742 3.960 0.020 0.000 0.246 234 G C 0.100 174.957 174.900 -0.072 0.000 0.984 234 G CA 0.076 45.128 45.100 -0.081 0.000 0.633 234 G HN 0.620 nan 8.290 nan 0.000 0.525 235 E N 1.169 121.323 120.200 -0.076 0.000 2.222 235 E HA 0.476 4.838 4.350 0.020 0.000 0.267 235 E C -2.350 174.208 176.600 -0.069 0.000 0.963 235 E CA -1.777 54.582 56.400 -0.069 0.000 0.837 235 E CB 2.173 31.829 29.700 -0.074 0.000 1.183 235 E HN 0.211 nan 8.360 nan 0.000 0.403 236 P HA 0.032 nan 4.420 nan 0.000 0.274 236 P C 0.028 177.306 177.300 -0.036 0.000 1.237 236 P CA -0.362 62.717 63.100 -0.036 0.000 0.793 236 P CB 0.777 32.464 31.700 -0.021 0.000 0.977 237 C N 2.826 122.129 119.300 0.006 0.000 2.452 237 C HA 0.156 4.628 4.460 0.020 0.000 0.379 237 C C 2.189 177.233 174.990 0.090 0.000 1.275 237 C CA -0.136 58.915 59.018 0.056 0.000 2.056 237 C CB -0.910 26.940 27.740 0.183 0.000 2.506 237 C HN 0.806 nan 8.230 nan 0.000 0.560 238 E N 4.159 124.416 120.200 0.095 0.000 2.268 238 E HA -0.201 4.161 4.350 0.020 0.000 0.195 238 E C 1.998 178.709 176.600 0.185 0.000 0.995 238 E CA 0.967 57.434 56.400 0.111 0.000 0.836 238 E CB -0.043 29.705 29.700 0.081 0.000 0.763 238 E HN 0.842 nan 8.360 nan 0.000 0.491 239 R N 0.561 121.244 120.500 0.306 0.000 2.043 239 R HA -0.042 4.310 4.340 0.020 0.000 0.221 239 R C 2.496 178.870 176.300 0.122 0.000 1.196 239 R CA 1.684 57.910 56.100 0.210 0.000 0.949 239 R CB -0.437 29.987 30.300 0.207 0.000 0.838 239 R HN 0.464 nan 8.270 nan 0.000 0.446 240 C N -1.858 117.519 119.300 0.128 0.000 2.674 240 C HA 0.532 5.004 4.460 0.020 0.000 0.276 240 C C 1.583 176.611 174.990 0.064 0.000 1.300 240 C CA 0.111 59.176 59.018 0.079 0.000 1.732 240 C CB 0.141 27.926 27.740 0.074 0.000 2.076 240 C HN 0.795 nan 8.230 nan 0.000 0.548 241 G N 0.942 109.785 108.800 0.072 0.000 2.176 241 G HA2 -0.184 3.789 3.960 0.020 0.000 0.232 241 G HA3 -0.184 3.789 3.960 0.020 0.000 0.232 241 G C 0.146 175.061 174.900 0.025 0.000 0.986 241 G CA 0.275 45.399 45.100 0.040 0.000 0.643 241 G HN 0.688 nan 8.290 nan 0.000 0.522 242 S N 0.985 116.707 115.700 0.036 0.000 2.584 242 S HA 0.548 5.030 4.470 0.020 0.000 0.270 242 S C 0.804 175.394 174.600 -0.018 0.000 1.346 242 S CA -0.315 57.892 58.200 0.012 0.000 1.018 242 S CB 0.837 64.052 63.200 0.025 0.000 0.899 242 S HN 0.305 nan 8.310 nan 0.000 0.542 243 I N 2.973 123.514 120.570 -0.049 0.000 2.471 243 I HA 0.124 4.306 4.170 0.020 0.000 0.286 243 I C 0.416 176.444 176.117 -0.149 0.000 1.079 243 I CA -0.484 60.766 61.300 -0.083 0.000 1.398 243 I CB -0.290 37.662 38.000 -0.080 0.000 1.403 243 I HN 0.425 nan 8.210 nan 0.000 0.530 244 I N 6.481 126.956 120.570 -0.157 0.000 2.648 244 I HA 0.086 4.268 4.170 0.020 0.000 0.284 244 I C 0.880 176.798 176.117 -0.330 0.000 1.153 244 I CA 0.188 61.346 61.300 -0.237 0.000 1.426 244 I CB -0.075 37.832 38.000 -0.156 0.000 1.381 244 I HN 0.596 nan 8.210 nan 0.000 0.571 245 E N 3.729 123.553 120.200 -0.626 0.000 2.281 245 E HA 0.769 5.131 4.350 0.020 0.000 0.257 245 E C -0.266 176.012 176.600 -0.537 0.000 0.971 245 E CA -0.828 55.160 56.400 -0.686 0.000 0.839 245 E CB 1.584 30.649 29.700 -1.059 0.000 1.238 245 E HN 0.619 nan 8.360 nan 0.000 0.412 246 K N 0.138 120.368 120.400 -0.284 0.000 2.477 246 K HA 0.579 4.911 4.320 0.020 0.000 0.255 246 K C -0.327 176.364 176.600 0.151 0.000 0.952 246 K CA -0.713 55.476 56.287 -0.163 0.000 0.826 246 K CB 1.395 33.679 32.500 -0.361 0.000 1.331 246 K HN 0.607 nan 8.250 nan 0.000 0.437 254 F N 2.783 122.771 119.950 0.062 0.000 2.418 254 F HA 0.471 5.013 4.527 0.024 0.000 0.341 254 F C -0.597 175.314 175.800 0.184 0.000 1.120 254 F CA 0.306 58.416 58.000 0.183 0.000 1.232 254 F CB 0.594 39.641 39.000 0.080 0.000 1.175 254 F HN 0.200 nan 8.300 nan 0.000 0.569 255 Y N 4.086 124.284 120.300 -0.170 0.000 2.373 255 Y HA 0.466 5.029 4.550 0.021 0.000 0.336 255 Y C -0.963 174.873 175.900 -0.107 0.000 0.979 255 Y CA -0.959 57.134 58.100 -0.011 0.000 1.080 255 Y CB 1.164 39.607 38.460 -0.029 0.000 1.190 255 Y HN 0.703 nan 8.280 nan 0.000 0.446 256 W N 1.931 123.160 121.300 -0.117 0.000 3.059 256 W HA 0.599 5.270 4.660 0.019 0.000 0.329 256 W C -2.281 174.315 176.519 0.129 0.000 1.246 256 W CA -1.614 55.729 57.345 -0.003 0.000 1.190 256 W CB 0.619 30.111 29.460 0.054 0.000 1.423 256 W HN 0.701 nan 8.180 nan 0.000 0.571 257 C N 5.628 125.052 119.300 0.205 0.000 2.239 257 C HA 0.453 4.925 4.460 0.020 0.000 0.325 257 C C -0.538 174.570 174.990 0.198 0.000 1.231 257 C CA -1.955 57.114 59.018 0.084 0.000 1.652 257 C CB 0.292 28.236 27.740 0.340 0.000 2.284 257 C HN 0.475 nan 8.230 nan 0.000 0.499 258 P HA 0.074 nan 4.420 nan 0.000 0.242 258 P C 1.213 178.640 177.300 0.212 0.000 1.197 258 P CA 1.170 64.453 63.100 0.305 0.000 0.765 258 P CB 0.136 31.958 31.700 0.204 0.000 0.936 259 G N 0.806 109.692 108.800 0.143 0.000 2.417 259 G HA2 -0.177 3.795 3.960 0.020 0.000 0.212 259 G HA3 -0.177 3.795 3.960 0.020 0.000 0.212 259 G C 1.342 176.310 174.900 0.114 0.000 1.187 259 G CA 0.943 46.107 45.100 0.106 0.000 0.804 259 G HN 0.453 nan 8.290 nan 0.000 0.534 260 C N -0.981 118.411 119.300 0.153 0.000 2.881 260 C HA 0.624 5.096 4.460 0.020 0.000 0.290 260 C C 0.275 175.373 174.990 0.180 0.000 1.362 260 C CA -1.039 58.050 59.018 0.119 0.000 1.757 260 C CB -1.040 26.727 27.740 0.045 0.000 2.265 260 C HN 0.241 nan 8.230 nan 0.000 0.600 261 Q N 2.077 122.055 119.800 0.296 0.000 2.331 261 Q HA 0.580 4.932 4.340 0.020 0.000 0.267 261 Q C -0.512 175.742 176.000 0.423 0.000 1.006 261 Q CA 0.004 56.011 55.803 0.340 0.000 0.818 261 Q CB 1.667 30.670 28.738 0.441 0.000 1.276 261 Q HN 0.854 nan 8.270 nan 0.000 0.450 262 H N 0.000 119.152 119.070 0.136 0.000 2.539 262 H HA 0.000 4.567 4.556 0.018 0.000 0.296 262 H CA 0.000 56.149 56.048 0.168 0.000 1.023 262 H CB 0.000 29.851 29.762 0.148 0.000 1.292 262 H HN 0.000 nan 8.280 nan 0.000 0.496