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 1yad_1_D DATA FIRST_RESID 1 DATA SEQUENCE MELHAITDDS KPVEELARII ITIQNEVDFI HIRERSKSAA DILKLLDLIF DATA SEQUENCE EGGIDKRKLV MNGRVDIALF STIHRVQLPS GSFSPKQIRA RFPHLHIGRS DATA SEQUENCE VHSLEEAVQA EKEDADYVLF GHVFXXXXXX XXXXRGVSLL SDIKQRISIP DATA SEQUENCE VIAIGGMTPD RLRDVKQAGA DGIAVMSGIF SSAEPLEAAR RYSRKLKEMR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.365 176.300 0.109 0.000 1.140 1 M CA 0.000 55.354 55.300 0.090 0.000 0.988 1 M CB 0.000 32.655 32.600 0.091 0.000 1.302 2 E N 1.768 122.062 120.200 0.158 0.000 2.349 2 E HA 0.559 4.909 4.350 -0.000 0.000 0.262 2 E C -1.202 175.549 176.600 0.253 0.000 1.088 2 E CA -0.812 55.715 56.400 0.211 0.000 0.899 2 E CB 1.738 31.657 29.700 0.366 0.000 1.044 2 E HN 0.332 nan 8.360 nan 0.000 0.420 3 L N 2.567 123.911 121.223 0.202 0.000 2.342 3 L HA 0.234 4.574 4.340 -0.000 0.000 0.276 3 L C -1.334 175.655 176.870 0.198 0.000 0.997 3 L CA -0.317 54.627 54.840 0.174 0.000 0.838 3 L CB 0.772 42.872 42.059 0.069 0.000 1.224 3 L HN 0.511 nan 8.230 nan 0.000 0.416 4 H N 4.420 123.543 119.070 0.089 0.000 2.476 4 H HA 0.686 5.242 4.556 -0.000 0.000 0.328 4 H C -0.576 174.770 175.328 0.030 0.000 1.073 4 H CA -0.778 55.353 56.048 0.138 0.000 1.229 4 H CB 1.801 31.612 29.762 0.082 0.000 1.432 4 H HN 0.782 nan 8.280 nan 0.000 0.477 5 A N 5.190 128.139 122.820 0.216 0.000 2.276 5 A HA 0.412 4.732 4.320 -0.000 0.000 0.316 5 A C -0.222 177.571 177.584 0.348 0.000 1.229 5 A CA -0.677 51.503 52.037 0.238 0.000 0.851 5 A CB 0.328 19.462 19.000 0.224 0.000 1.165 5 A HN 0.509 nan 8.150 nan 0.000 0.513 6 I N 3.164 123.890 120.570 0.261 0.000 2.339 6 I HA 0.259 4.429 4.170 -0.000 0.000 0.290 6 I C 1.121 177.150 176.117 -0.147 0.000 0.994 6 I CA -0.160 61.188 61.300 0.080 0.000 1.191 6 I CB 0.806 38.796 38.000 -0.017 0.000 1.343 6 I HN 0.784 nan 8.210 nan 0.000 0.458 7 T N 1.233 115.492 114.554 -0.492 0.000 2.855 7 T HA 0.050 4.400 4.350 -0.000 0.000 0.314 7 T C 0.663 175.106 174.700 -0.429 0.000 1.077 7 T CA -0.404 61.106 62.100 -0.984 0.000 1.095 7 T CB 0.745 69.216 68.868 -0.662 0.000 0.987 7 T HN 0.655 nan 8.240 nan 0.000 0.546 8 D N -0.871 119.321 120.400 -0.347 0.000 2.368 8 D HA 0.077 4.717 4.640 -0.000 0.000 0.218 8 D C 0.420 176.678 176.300 -0.070 0.000 1.112 8 D CA -0.276 53.660 54.000 -0.108 0.000 0.834 8 D CB -0.592 40.211 40.800 0.004 0.000 0.953 8 D HN 0.707 nan 8.370 nan 0.000 0.505 9 D N 0.262 120.604 120.400 -0.096 0.000 2.697 9 D HA -0.226 4.414 4.640 -0.000 0.000 0.235 9 D C 0.286 176.568 176.300 -0.030 0.000 1.167 9 D CA 1.252 55.219 54.000 -0.055 0.000 0.656 9 D CB -1.300 39.478 40.800 -0.037 0.000 1.025 9 D HN 0.303 nan 8.370 nan 0.000 0.419 10 S N -1.773 113.912 115.700 -0.025 0.000 2.648 10 S HA 0.165 4.635 4.470 -0.000 0.000 0.270 10 S C 0.337 174.939 174.600 0.003 0.000 1.034 10 S CA -0.581 57.616 58.200 -0.005 0.000 1.376 10 S CB 0.407 63.611 63.200 0.007 0.000 1.227 10 S HN 0.218 nan 8.310 nan 0.000 0.676 11 K N 1.928 122.328 120.400 -0.001 0.000 2.156 11 K HA 0.654 4.974 4.320 -0.000 0.000 0.250 11 K C -3.041 173.560 176.600 0.002 0.000 0.955 11 K CA -2.359 53.935 56.287 0.011 0.000 0.855 11 K CB 1.023 33.542 32.500 0.031 0.000 1.101 11 K HN 0.064 nan 8.250 nan 0.000 0.434 12 P HA -0.050 nan 4.420 nan 0.000 0.270 12 P C 0.762 178.062 177.300 -0.000 0.000 1.223 12 P CA -0.278 62.823 63.100 0.002 0.000 0.785 12 P CB 0.573 32.277 31.700 0.006 0.000 0.923 13 V N 1.541 121.451 119.914 -0.007 0.000 2.287 13 V HA -0.271 3.849 4.120 -0.000 0.000 0.248 13 V C 1.953 178.044 176.094 -0.005 0.000 1.053 13 V CA 2.063 64.355 62.300 -0.013 0.000 1.027 13 V CB -1.150 30.660 31.823 -0.021 0.000 0.646 13 V HN 0.573 nan 8.190 nan 0.000 0.447 14 E N 0.019 120.219 120.200 -0.000 0.000 2.085 14 E HA -0.236 4.114 4.350 -0.000 0.000 0.194 14 E C 2.166 178.776 176.600 0.016 0.000 0.994 14 E CA 1.533 57.936 56.400 0.006 0.000 0.801 14 E CB -0.295 29.409 29.700 0.006 0.000 0.743 14 E HN 0.734 nan 8.360 nan 0.000 0.453 15 E N 0.016 120.228 120.200 0.021 0.000 2.047 15 E HA -0.176 4.174 4.350 -0.000 0.000 0.191 15 E C 1.940 178.572 176.600 0.053 0.000 0.987 15 E CA 0.729 57.150 56.400 0.034 0.000 0.799 15 E CB -0.062 29.657 29.700 0.033 0.000 0.752 15 E HN 0.180 nan 8.360 nan 0.000 0.449 16 L N 0.829 122.081 121.223 0.048 0.000 2.083 16 L HA -0.068 4.272 4.340 -0.000 0.000 0.209 16 L C 2.204 179.122 176.870 0.081 0.000 1.083 16 L CA 2.075 56.957 54.840 0.071 0.000 0.752 16 L CB -0.674 41.393 42.059 0.013 0.000 0.899 16 L HN 0.179 nan 8.230 nan 0.000 0.433 17 A N -0.304 122.540 122.820 0.040 0.000 1.908 17 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 17 A C 2.410 180.026 177.584 0.053 0.000 1.181 17 A CA 1.821 53.878 52.037 0.034 0.000 0.627 17 A CB -0.542 18.462 19.000 0.005 0.000 0.818 17 A HN 0.510 nan 8.150 nan 0.000 0.445 18 R N -0.586 119.944 120.500 0.049 0.000 2.081 18 R HA -0.067 4.273 4.340 -0.000 0.000 0.235 18 R C 2.022 178.356 176.300 0.056 0.000 1.131 18 R CA 1.604 57.730 56.100 0.045 0.000 0.960 18 R CB -0.538 29.783 30.300 0.035 0.000 0.856 18 R HN 0.591 nan 8.270 nan 0.000 0.436 19 I N 0.673 121.294 120.570 0.085 0.000 2.179 19 I HA -0.278 3.892 4.170 -0.000 0.000 0.242 19 I C 2.344 178.522 176.117 0.102 0.000 1.088 19 I CA 1.327 62.680 61.300 0.089 0.000 1.357 19 I CB -0.288 37.811 38.000 0.164 0.000 1.051 19 I HN 0.112 nan 8.210 nan 0.000 0.409 20 I N 0.622 121.298 120.570 0.175 0.000 2.163 20 I HA -0.313 3.857 4.170 -0.000 0.000 0.243 20 I C 2.448 178.620 176.117 0.091 0.000 1.085 20 I CA 1.341 62.747 61.300 0.176 0.000 1.347 20 I CB -0.277 37.823 38.000 0.167 0.000 1.044 20 I HN 0.178 nan 8.210 nan 0.000 0.408 21 I N 0.479 121.090 120.570 0.068 0.000 2.226 21 I HA -0.239 3.931 4.170 -0.000 0.000 0.245 21 I C 2.590 178.723 176.117 0.027 0.000 1.100 21 I CA 1.778 63.106 61.300 0.047 0.000 1.374 21 I CB -1.679 36.346 38.000 0.041 0.000 1.057 21 I HN 0.259 nan 8.210 nan 0.000 0.413 22 T N 2.060 116.627 114.554 0.021 0.000 2.788 22 T HA -0.096 4.254 4.350 -0.000 0.000 0.268 22 T C 1.783 176.474 174.700 -0.015 0.000 1.044 22 T CA 1.479 63.580 62.100 0.001 0.000 1.139 22 T CB -0.274 68.592 68.868 -0.003 0.000 0.867 22 T HN 0.550 nan 8.240 nan 0.000 0.454 23 I N 0.607 121.162 120.570 -0.027 0.000 3.883 23 I HA 0.122 4.292 4.170 -0.000 0.000 0.326 23 I C 2.352 178.451 176.117 -0.031 0.000 1.283 23 I CA -0.046 61.224 61.300 -0.051 0.000 1.161 23 I CB -0.612 37.315 38.000 -0.123 0.000 1.012 23 I HN 0.192 nan 8.210 nan 0.000 0.421 24 Q N 2.279 122.074 119.800 -0.008 0.000 2.133 24 Q HA -0.281 4.059 4.340 -0.000 0.000 0.208 24 Q C 1.047 177.025 176.000 -0.036 0.000 0.991 24 Q CA 2.632 58.429 55.803 -0.009 0.000 0.867 24 Q CB -1.096 27.645 28.738 0.005 0.000 0.911 24 Q HN 0.677 nan 8.270 nan 0.000 0.417 25 N N 0.044 118.724 118.700 -0.034 0.000 2.467 25 N HA -0.032 4.708 4.740 -0.000 0.000 0.184 25 N C 0.796 176.281 175.510 -0.042 0.000 1.106 25 N CA 0.454 53.479 53.050 -0.042 0.000 0.892 25 N CB 0.322 38.790 38.487 -0.031 0.000 0.969 25 N HN 0.249 nan 8.380 nan 0.000 0.454 26 E N 0.284 120.461 120.200 -0.038 0.000 2.472 26 E HA 0.059 4.409 4.350 -0.000 0.000 0.196 26 E C 0.306 176.888 176.600 -0.030 0.000 1.033 26 E CA 0.185 56.568 56.400 -0.027 0.000 0.886 26 E CB 0.512 30.201 29.700 -0.019 0.000 0.944 26 E HN 0.225 nan 8.360 nan 0.000 0.492 27 V N -2.417 117.466 119.914 -0.052 0.000 3.074 27 V HA 0.428 4.548 4.120 -0.000 0.000 0.314 27 V C 0.461 176.469 176.094 -0.145 0.000 1.117 27 V CA -0.820 61.443 62.300 -0.062 0.000 1.014 27 V CB 2.376 34.181 31.823 -0.029 0.000 1.057 27 V HN -0.272 nan 8.190 nan 0.000 0.438 28 D N 0.462 120.737 120.400 -0.209 0.000 2.216 28 D HA 0.219 4.859 4.640 -0.000 0.000 0.208 28 D C -0.324 175.421 176.300 -0.925 0.000 0.960 28 D CA 1.713 55.404 54.000 -0.515 0.000 0.861 28 D CB 0.427 40.969 40.800 -0.429 0.000 0.985 28 D HN 0.501 nan 8.370 nan 0.000 0.493 29 F N -0.225 119.604 119.950 -0.202 0.000 2.613 29 F HA 0.462 4.989 4.527 -0.000 0.000 0.310 29 F C -0.469 175.374 175.800 0.072 0.000 1.085 29 F CA -0.887 57.031 58.000 -0.136 0.000 0.945 29 F CB 2.013 40.811 39.000 -0.337 0.000 1.298 29 F HN -0.364 nan 8.300 nan 0.000 0.455 30 I N 2.408 123.184 120.570 0.345 0.000 2.439 30 I HA 0.300 4.470 4.170 -0.000 0.000 0.285 30 I C -1.161 175.177 176.117 0.369 0.000 1.021 30 I CA -0.707 60.807 61.300 0.357 0.000 1.091 30 I CB 1.467 39.622 38.000 0.259 0.000 1.242 30 I HN 0.507 nan 8.210 nan 0.000 0.439 31 H N 6.062 125.237 119.070 0.175 0.000 2.562 31 H HA 0.377 4.933 4.556 -0.000 0.000 0.314 31 H C -0.184 175.165 175.328 0.034 0.000 1.079 31 H CA -0.558 55.564 56.048 0.123 0.000 1.349 31 H CB 1.150 30.991 29.762 0.132 0.000 1.432 31 H HN 0.292 nan 8.280 nan 0.000 0.479 32 I N 3.508 124.149 120.570 0.117 0.000 2.308 32 I HA 0.149 4.319 4.170 -0.000 0.000 0.293 32 I C 0.733 176.867 176.117 0.029 0.000 1.078 32 I CA 0.151 61.467 61.300 0.026 0.000 1.292 32 I CB 0.040 38.049 38.000 0.014 0.000 1.423 32 I HN 0.543 nan 8.210 nan 0.000 0.493 33 R N 5.177 125.669 120.500 -0.013 0.000 2.983 33 R HA 0.207 4.547 4.340 -0.000 0.000 0.300 33 R C -0.468 175.810 176.300 -0.037 0.000 1.367 33 R CA -0.224 55.875 56.100 -0.002 0.000 1.564 33 R CB 0.438 30.747 30.300 0.015 0.000 1.314 33 R HN 0.364 nan 8.270 nan 0.000 0.622 34 E N 1.943 122.121 120.200 -0.036 0.000 2.201 34 E HA 0.074 4.424 4.350 -0.000 0.000 0.272 34 E C 0.396 176.984 176.600 -0.019 0.000 1.228 34 E CA -0.186 56.191 56.400 -0.040 0.000 1.305 34 E CB 0.600 30.273 29.700 -0.046 0.000 1.381 34 E HN 0.379 nan 8.360 nan 0.000 0.475 35 R N -0.031 120.461 120.500 -0.014 0.000 2.139 35 R HA -0.094 4.246 4.340 -0.000 0.000 0.243 35 R C 1.587 177.882 176.300 -0.008 0.000 1.145 35 R CA 1.279 57.375 56.100 -0.007 0.000 0.976 35 R CB -0.007 30.288 30.300 -0.008 0.000 0.866 35 R HN 0.038 nan 8.270 nan 0.000 0.449 36 S N -0.144 115.549 115.700 -0.011 0.000 2.593 36 S HA 0.083 4.553 4.470 -0.000 0.000 0.217 36 S C 0.235 174.830 174.600 -0.009 0.000 0.966 36 S CA 0.304 58.499 58.200 -0.009 0.000 0.914 36 S CB 0.220 63.414 63.200 -0.010 0.000 0.776 36 S HN 0.203 nan 8.310 nan 0.000 0.523 37 K N 2.219 122.613 120.400 -0.010 0.000 2.098 37 K HA 0.385 4.705 4.320 -0.000 0.000 0.258 37 K C 0.249 176.847 176.600 -0.004 0.000 0.973 37 K CA -0.382 55.899 56.287 -0.010 0.000 0.898 37 K CB 1.280 33.770 32.500 -0.016 0.000 1.057 37 K HN 0.228 nan 8.250 nan 0.000 0.447 38 S N 0.496 116.194 115.700 -0.003 0.000 2.614 38 S HA 0.182 4.652 4.470 -0.000 0.000 0.265 38 S C 1.220 175.821 174.600 0.003 0.000 1.303 38 S CA -0.213 57.988 58.200 0.001 0.000 1.000 38 S CB 1.431 64.630 63.200 -0.000 0.000 0.935 38 S HN 0.684 nan 8.310 nan 0.000 0.551 39 A N 1.808 124.634 122.820 0.010 0.000 1.940 39 A HA 0.109 4.429 4.320 -0.000 0.000 0.219 39 A C 2.412 179.998 177.584 0.004 0.000 1.176 39 A CA 1.872 53.918 52.037 0.014 0.000 0.631 39 A CB -1.727 17.288 19.000 0.024 0.000 0.814 39 A HN 1.373 nan 8.150 nan 0.000 0.446 40 A N 0.053 122.872 122.820 -0.001 0.000 1.883 40 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 40 A C 1.796 179.373 177.584 -0.012 0.000 1.186 40 A CA 2.013 54.046 52.037 -0.006 0.000 0.624 40 A CB -0.601 18.395 19.000 -0.007 0.000 0.822 40 A HN 0.468 nan 8.150 nan 0.000 0.444 41 D N -0.237 120.155 120.400 -0.013 0.000 2.144 41 D HA -0.054 4.586 4.640 -0.000 0.000 0.200 41 D C 1.866 178.148 176.300 -0.030 0.000 0.978 41 D CA 0.926 54.914 54.000 -0.019 0.000 0.833 41 D CB -0.280 40.510 40.800 -0.016 0.000 0.961 41 D HN 0.530 nan 8.370 nan 0.000 0.470 42 I N 0.442 120.996 120.570 -0.026 0.000 2.315 42 I HA -0.192 3.978 4.170 -0.000 0.000 0.248 42 I C 2.298 178.380 176.117 -0.058 0.000 1.117 42 I CA 0.543 61.820 61.300 -0.038 0.000 1.404 42 I CB -0.065 37.923 38.000 -0.020 0.000 1.071 42 I HN -0.033 nan 8.210 nan 0.000 0.419 43 L N 0.729 121.930 121.223 -0.037 0.000 2.141 43 L HA -0.216 4.124 4.340 -0.000 0.000 0.209 43 L C 2.619 179.445 176.870 -0.073 0.000 1.094 43 L CA 1.313 56.128 54.840 -0.043 0.000 0.763 43 L CB -0.482 41.574 42.059 -0.004 0.000 0.908 43 L HN 0.239 nan 8.230 nan 0.000 0.437 44 K N 0.474 120.841 120.400 -0.055 0.000 2.097 44 K HA -0.213 4.107 4.320 -0.000 0.000 0.205 44 K C 2.179 178.727 176.600 -0.086 0.000 1.050 44 K CA 1.104 57.358 56.287 -0.055 0.000 0.938 44 K CB -0.031 32.450 32.500 -0.033 0.000 0.718 44 K HN 0.108 nan 8.250 nan 0.000 0.442 45 L N 1.613 122.779 121.223 -0.096 0.000 2.017 45 L HA -0.141 4.198 4.340 -0.000 0.000 0.208 45 L C 1.932 178.677 176.870 -0.209 0.000 1.073 45 L CA 1.565 56.337 54.840 -0.112 0.000 0.745 45 L CB -0.380 41.624 42.059 -0.092 0.000 0.894 45 L HN 0.212 nan 8.230 nan 0.000 0.432 46 L N -0.518 120.517 121.223 -0.313 0.000 2.046 46 L HA -0.226 4.114 4.340 -0.000 0.000 0.208 46 L C 2.331 178.697 176.870 -0.839 0.000 1.077 46 L CA 1.736 56.149 54.840 -0.712 0.000 0.747 46 L CB -0.830 40.795 42.059 -0.723 0.000 0.896 46 L HN 0.385 nan 8.230 nan 0.000 0.432 47 D N 0.177 120.353 120.400 -0.373 0.000 2.144 47 D HA -0.183 4.457 4.640 -0.000 0.000 0.199 47 D C 2.322 178.582 176.300 -0.066 0.000 0.984 47 D CA 1.079 55.003 54.000 -0.127 0.000 0.834 47 D CB 0.063 40.849 40.800 -0.025 0.000 0.955 47 D HN 0.174 nan 8.370 nan 0.000 0.465 48 L N 0.513 121.681 121.223 -0.092 0.000 2.017 48 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 48 L C 2.584 179.444 176.870 -0.016 0.000 1.073 48 L CA 1.128 55.946 54.840 -0.036 0.000 0.745 48 L CB -0.662 41.376 42.059 -0.035 0.000 0.894 48 L HN 0.290 nan 8.230 nan 0.000 0.432 49 I N -4.547 115.981 120.570 -0.070 0.000 2.439 49 I HA -0.185 3.985 4.170 -0.000 0.000 0.251 49 I C 2.357 178.565 176.117 0.152 0.000 1.139 49 I CA 1.072 62.378 61.300 0.010 0.000 1.438 49 I CB -0.496 37.496 38.000 -0.013 0.000 1.085 49 I HN -0.027 nan 8.210 nan 0.000 0.427 50 F N 2.442 122.407 119.950 0.025 0.000 2.102 50 F HA -0.092 4.435 4.527 -0.000 0.000 0.298 50 F C 2.618 178.428 175.800 0.016 0.000 1.105 50 F CA 1.257 59.269 58.000 0.021 0.000 1.239 50 F CB -1.115 37.899 39.000 0.024 0.000 0.991 50 F HN 0.189 nan 8.300 nan 0.000 0.474 51 E N -0.602 119.728 120.200 0.216 0.000 2.268 51 E HA -0.089 4.261 4.350 -0.000 0.000 0.195 51 E C 2.342 178.994 176.600 0.087 0.000 0.995 51 E CA 0.751 57.224 56.400 0.120 0.000 0.836 51 E CB -0.471 29.279 29.700 0.084 0.000 0.763 51 E HN 0.412 nan 8.360 nan 0.000 0.491 52 G N 0.053 108.907 108.800 0.090 0.000 2.848 52 G HA2 0.077 4.037 3.960 -0.000 0.000 0.208 52 G HA3 0.077 4.037 3.960 -0.000 0.000 0.208 52 G C 1.075 176.014 174.900 0.065 0.000 1.152 52 G CA 0.296 45.434 45.100 0.065 0.000 0.789 52 G HN 0.388 nan 8.290 nan 0.000 0.531 53 G N -0.621 108.228 108.800 0.083 0.000 2.157 53 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.239 53 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.239 53 G C 0.377 175.314 174.900 0.062 0.000 0.982 53 G CA 0.060 45.196 45.100 0.060 0.000 0.650 53 G HN 0.567 nan 8.290 nan 0.000 0.527 54 I N 1.599 122.231 120.570 0.104 0.000 2.872 54 I HA 0.279 4.449 4.170 -0.000 0.000 0.291 54 I C 0.473 176.636 176.117 0.075 0.000 1.216 54 I CA -0.671 60.690 61.300 0.102 0.000 1.424 54 I CB 0.691 38.788 38.000 0.161 0.000 1.351 54 I HN 0.171 nan 8.210 nan 0.000 0.592 55 D N 6.779 127.200 120.400 0.036 0.000 2.336 55 D HA 0.062 4.702 4.640 -0.000 0.000 0.249 55 D C 0.778 177.088 176.300 0.017 0.000 1.213 55 D CA 0.002 54.000 54.000 -0.003 0.000 0.870 55 D CB 0.766 41.546 40.800 -0.034 0.000 1.076 55 D HN 0.506 nan 8.370 nan 0.000 0.483 56 K N 2.663 123.057 120.400 -0.010 0.000 2.281 56 K HA -0.131 4.189 4.320 -0.000 0.000 0.203 56 K C 1.677 178.289 176.600 0.019 0.000 1.046 56 K CA 0.798 57.093 56.287 0.014 0.000 0.938 56 K CB 0.263 32.689 32.500 -0.123 0.000 0.737 56 K HN 0.375 nan 8.250 nan 0.000 0.458 57 R N 0.808 121.293 120.500 -0.025 0.000 2.237 57 R HA -0.055 4.285 4.340 -0.000 0.000 0.219 57 R C 1.601 177.942 176.300 0.068 0.000 1.080 57 R CA 0.865 56.961 56.100 -0.007 0.000 0.995 57 R CB 0.030 30.299 30.300 -0.052 0.000 0.875 57 R HN 0.132 nan 8.270 nan 0.000 0.462 58 K N 0.235 120.654 120.400 0.031 0.000 2.393 58 K HA 0.133 4.453 4.320 -0.000 0.000 0.193 58 K C 0.190 176.916 176.600 0.209 0.000 1.026 58 K CA 0.169 56.468 56.287 0.020 0.000 1.064 58 K CB 0.362 32.804 32.500 -0.097 0.000 0.833 58 K HN 0.097 nan 8.250 nan 0.000 0.521 59 L N 1.854 123.184 121.223 0.178 0.000 2.326 59 L HA 0.224 4.564 4.340 -0.000 0.000 0.278 59 L C -0.298 176.648 176.870 0.126 0.000 1.092 59 L CA -0.637 54.305 54.840 0.169 0.000 0.810 59 L CB 1.309 43.478 42.059 0.183 0.000 1.153 59 L HN -0.240 nan 8.230 nan 0.000 0.439 60 V N 3.939 123.876 119.914 0.039 0.000 2.531 60 V HA 0.334 4.454 4.120 -0.000 0.000 0.301 60 V C -0.153 175.917 176.094 -0.041 0.000 1.034 60 V CA -0.512 61.728 62.300 -0.100 0.000 0.865 60 V CB 1.861 33.363 31.823 -0.534 0.000 0.995 60 V HN 0.689 nan 8.190 nan 0.000 0.424 61 M N 5.308 124.910 119.600 0.003 0.000 2.108 61 M HA 0.404 4.884 4.480 -0.000 0.000 0.354 61 M C -0.242 176.081 176.300 0.038 0.000 1.229 61 M CA -0.038 55.282 55.300 0.033 0.000 1.081 61 M CB 0.687 33.312 32.600 0.042 0.000 1.606 61 M HN 0.705 nan 8.290 nan 0.000 0.467 62 N N 3.424 122.162 118.700 0.063 0.000 2.444 62 N HA 0.370 5.110 4.740 -0.000 0.000 0.271 62 N C 0.854 176.402 175.510 0.062 0.000 1.069 62 N CA 1.383 54.481 53.050 0.080 0.000 0.965 62 N CB 0.829 39.382 38.487 0.110 0.000 1.092 62 N HN 0.964 nan 8.380 nan 0.000 0.476 63 G N 4.204 113.042 108.800 0.064 0.000 2.855 63 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.231 63 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.231 63 G C 0.251 175.225 174.900 0.123 0.000 1.242 63 G CA -0.008 45.132 45.100 0.066 0.000 0.789 63 G HN 0.621 nan 8.290 nan 0.000 0.517 64 R N 1.501 122.059 120.500 0.096 0.000 2.893 64 R HA 0.441 4.781 4.340 -0.000 0.000 0.243 64 R C 1.594 177.938 176.300 0.074 0.000 1.481 64 R CA 0.271 56.433 56.100 0.104 0.000 1.250 64 R CB 0.249 30.592 30.300 0.072 0.000 1.213 64 R HN 0.334 nan 8.270 nan 0.000 0.609 65 V N 1.574 121.542 119.914 0.090 0.000 2.407 65 V HA -0.279 3.841 4.120 -0.000 0.000 0.248 65 V C 1.860 177.861 176.094 -0.155 0.000 1.055 65 V CA 2.242 64.512 62.300 -0.050 0.000 1.049 65 V CB -0.344 31.420 31.823 -0.100 0.000 0.662 65 V HN 0.553 nan 8.190 nan 0.000 0.455 66 D N 0.613 120.972 120.400 -0.068 0.000 2.097 66 D HA -0.207 4.433 4.640 -0.000 0.000 0.195 66 D C 1.941 178.280 176.300 0.065 0.000 0.989 66 D CA 1.562 55.547 54.000 -0.025 0.000 0.827 66 D CB -0.637 40.242 40.800 0.130 0.000 0.966 66 D HN 0.440 nan 8.370 nan 0.000 0.456 67 I N 0.946 121.568 120.570 0.086 0.000 2.286 67 I HA -0.231 3.939 4.170 -0.000 0.000 0.248 67 I C 2.649 178.811 176.117 0.074 0.000 1.115 67 I CA 1.151 62.518 61.300 0.112 0.000 1.392 67 I CB -0.369 37.678 38.000 0.080 0.000 1.065 67 I HN 0.061 nan 8.210 nan 0.000 0.418 68 A N 1.133 123.955 122.820 0.004 0.000 1.877 68 A HA -0.159 4.161 4.320 -0.000 0.000 0.216 68 A C 2.300 179.839 177.584 -0.076 0.000 1.186 68 A CA 1.346 53.381 52.037 -0.004 0.000 0.620 68 A CB -0.861 18.118 19.000 -0.035 0.000 0.822 68 A HN 0.362 nan 8.150 nan 0.000 0.443 69 L N -2.051 119.002 121.223 -0.284 0.000 2.042 69 L HA -0.168 4.172 4.340 -0.000 0.000 0.210 69 L C 1.758 178.336 176.870 -0.488 0.000 1.076 69 L CA 1.184 55.714 54.840 -0.516 0.000 0.749 69 L CB -0.431 41.033 42.059 -0.992 0.000 0.893 69 L HN 0.399 nan 8.230 nan 0.000 0.432 70 F N -1.606 118.328 119.950 -0.026 0.000 2.692 70 F HA 0.084 4.611 4.527 -0.000 0.000 0.303 70 F C 1.677 177.519 175.800 0.070 0.000 1.114 70 F CA 0.123 58.130 58.000 0.012 0.000 1.361 70 F CB -0.046 38.955 39.000 0.002 0.000 1.063 70 F HN -0.118 nan 8.300 nan 0.000 0.550 71 S N -1.315 114.511 115.700 0.210 0.000 2.701 71 S HA 0.058 4.528 4.470 -0.000 0.000 0.242 71 S C 0.786 175.524 174.600 0.230 0.000 1.025 71 S CA 0.118 58.496 58.200 0.297 0.000 1.016 71 S CB 0.004 63.408 63.200 0.340 0.000 0.977 71 S HN 0.275 nan 8.310 nan 0.000 0.546 72 T N 1.966 116.606 114.554 0.144 0.000 4.252 72 T HA -0.172 4.178 4.350 -0.000 0.000 0.331 72 T C -0.103 174.740 174.700 0.237 0.000 0.771 72 T CA 0.602 62.794 62.100 0.153 0.000 1.939 72 T CB -1.790 67.083 68.868 0.009 0.000 1.907 72 T HN 0.453 nan 8.240 nan 0.000 0.892 73 I N 1.134 121.862 120.570 0.265 0.000 2.339 73 I HA 0.307 4.477 4.170 -0.000 0.000 0.290 73 I C 1.020 177.336 176.117 0.331 0.000 0.994 73 I CA -0.707 60.753 61.300 0.267 0.000 1.191 73 I CB 1.322 39.442 38.000 0.200 0.000 1.343 73 I HN 0.132 nan 8.210 nan 0.000 0.458 74 H N 5.056 124.169 119.070 0.072 0.000 2.539 74 H HA 0.273 4.829 4.556 0.000 0.000 0.269 74 H C -0.236 175.113 175.328 0.034 0.000 0.980 74 H CA 0.154 56.239 56.048 0.063 0.000 1.152 74 H CB 0.050 29.881 29.762 0.116 0.000 1.407 74 H HN 0.359 nan 8.280 nan 0.000 0.564 75 R N 0.571 121.163 120.500 0.152 0.000 2.480 75 R HA 0.518 4.858 4.340 -0.000 0.000 0.306 75 R C -1.026 175.301 176.300 0.044 0.000 0.958 75 R CA -0.884 55.282 56.100 0.109 0.000 0.861 75 R CB 2.698 33.046 30.300 0.081 0.000 1.171 75 R HN -0.002 nan 8.270 nan 0.000 0.445 76 V N -0.120 119.812 119.914 0.030 0.000 2.823 76 V HA 0.572 4.692 4.120 -0.000 0.000 0.312 76 V C -0.994 175.103 176.094 0.006 0.000 1.072 76 V CA -1.019 61.286 62.300 0.008 0.000 0.937 76 V CB 2.000 33.821 31.823 -0.003 0.000 1.013 76 V HN 0.621 nan 8.190 nan 0.000 0.430 77 Q N 2.893 122.706 119.800 0.023 0.000 2.341 77 Q HA 0.653 4.993 4.340 -0.000 0.000 0.268 77 Q C -1.433 174.583 176.000 0.027 0.000 1.013 77 Q CA -0.354 55.472 55.803 0.037 0.000 0.798 77 Q CB 1.565 30.398 28.738 0.158 0.000 1.253 77 Q HN 0.913 nan 8.270 nan 0.000 0.457 78 L N 6.987 128.200 121.223 -0.017 0.000 2.257 78 L HA 0.531 4.871 4.340 -0.000 0.000 0.290 78 L C -2.064 174.791 176.870 -0.026 0.000 1.044 78 L CA -2.088 52.748 54.840 -0.007 0.000 0.810 78 L CB 1.250 43.307 42.059 -0.002 0.000 1.193 78 L HN 0.509 nan 8.230 nan 0.000 0.425 79 P HA -0.014 nan 4.420 nan 0.000 0.269 79 P C -0.168 177.119 177.300 -0.022 0.000 1.215 79 P CA -0.167 62.928 63.100 -0.009 0.000 0.780 79 P CB 0.744 32.429 31.700 -0.025 0.000 0.898 80 S N 1.692 117.413 115.700 0.036 0.000 2.537 80 S HA 0.324 4.794 4.470 -0.000 0.000 0.286 80 S C 1.432 176.023 174.600 -0.015 0.000 1.299 80 S CA 1.085 59.305 58.200 0.033 0.000 1.067 80 S CB -1.359 61.931 63.200 0.149 0.000 0.864 80 S HN 0.863 nan 8.310 nan 0.000 0.494 81 G N 2.973 111.750 108.800 -0.038 0.000 2.195 81 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.246 81 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.246 81 G C 0.488 175.315 174.900 -0.122 0.000 0.984 81 G CA 0.477 45.540 45.100 -0.062 0.000 0.633 81 G HN 0.979 nan 8.290 nan 0.000 0.525 82 S N -0.752 114.844 115.700 -0.173 0.000 2.414 82 S HA 0.758 5.228 4.470 -0.000 0.000 0.267 82 S C 0.579 175.012 174.600 -0.278 0.000 1.165 82 S CA -0.469 57.508 58.200 -0.371 0.000 1.028 82 S CB 0.012 62.933 63.200 -0.464 0.000 1.154 82 S HN 0.468 nan 8.310 nan 0.000 0.472 83 F N 2.391 122.341 119.950 -0.000 0.000 2.595 83 F HA 0.214 4.741 4.527 -0.000 0.000 0.359 83 F C 1.299 177.090 175.800 -0.016 0.000 1.147 83 F CA -0.450 57.549 58.000 -0.001 0.000 1.341 83 F CB -0.222 38.785 39.000 0.012 0.000 1.104 83 F HN 0.406 nan 8.300 nan 0.000 0.603 84 S N 1.902 117.706 115.700 0.173 0.000 2.584 84 S HA 0.340 4.810 4.470 -0.000 0.000 0.273 84 S C -2.061 172.572 174.600 0.055 0.000 1.311 84 S CA -1.206 57.037 58.200 0.071 0.000 1.034 84 S CB 1.595 64.820 63.200 0.041 0.000 0.939 84 S HN 0.354 nan 8.310 nan 0.000 0.513 85 P HA -0.045 nan 4.420 nan 0.000 0.218 85 P C 1.821 179.107 177.300 -0.023 0.000 1.148 85 P CA 2.195 65.282 63.100 -0.021 0.000 0.822 85 P CB -0.224 31.439 31.700 -0.062 0.000 0.784 86 K N 0.276 120.664 120.400 -0.020 0.000 2.026 86 K HA -0.226 4.094 4.320 -0.000 0.000 0.208 86 K C 2.106 178.684 176.600 -0.037 0.000 1.048 86 K CA 1.817 58.087 56.287 -0.029 0.000 0.929 86 K CB -1.776 30.710 32.500 -0.024 0.000 0.713 86 K HN 0.280 nan 8.250 nan 0.000 0.439 87 Q N -0.442 119.347 119.800 -0.019 0.000 2.061 87 Q HA -0.057 4.283 4.340 -0.000 0.000 0.204 87 Q C 2.336 178.288 176.000 -0.080 0.000 0.984 87 Q CA 1.757 57.537 55.803 -0.038 0.000 0.846 87 Q CB -0.358 28.384 28.738 0.007 0.000 0.902 87 Q HN 0.646 nan 8.270 nan 0.000 0.421 88 I N 0.081 120.632 120.570 -0.032 0.000 2.179 88 I HA -0.283 3.887 4.170 -0.000 0.000 0.242 88 I C 2.628 178.718 176.117 -0.045 0.000 1.088 88 I CA 1.101 62.403 61.300 0.003 0.000 1.357 88 I CB -0.294 37.735 38.000 0.049 0.000 1.051 88 I HN 0.163 nan 8.210 nan 0.000 0.409 89 R N 1.025 121.492 120.500 -0.056 0.000 2.115 89 R HA -0.126 4.214 4.340 -0.000 0.000 0.230 89 R C 2.353 178.588 176.300 -0.108 0.000 1.111 89 R CA 1.270 57.331 56.100 -0.065 0.000 0.976 89 R CB -0.149 30.121 30.300 -0.050 0.000 0.870 89 R HN 0.357 nan 8.270 nan 0.000 0.445 90 A N 0.700 123.439 122.820 -0.135 0.000 1.933 90 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 90 A C 2.012 179.442 177.584 -0.257 0.000 1.175 90 A CA 1.238 53.181 52.037 -0.156 0.000 0.628 90 A CB -0.221 18.698 19.000 -0.136 0.000 0.814 90 A HN 0.300 nan 8.150 nan 0.000 0.444 91 R N -2.610 117.616 120.500 -0.456 0.000 2.175 91 R HA 0.178 4.518 4.340 -0.000 0.000 0.202 91 R C -0.634 175.061 176.300 -1.008 0.000 1.018 91 R CA 0.399 55.984 56.100 -0.858 0.000 1.029 91 R CB 0.280 29.754 30.300 -1.377 0.000 0.959 91 R HN 0.486 nan 8.270 nan 0.000 0.480 92 F N 0.118 120.030 119.950 -0.064 0.000 2.584 92 F HA 0.372 4.899 4.527 -0.000 0.000 0.328 92 F C -2.031 173.708 175.800 -0.103 0.000 1.407 92 F CA -2.759 55.209 58.000 -0.053 0.000 1.145 92 F CB 1.338 40.244 39.000 -0.157 0.000 1.440 92 F HN -0.213 nan 8.300 nan 0.000 0.580 93 P HA -0.221 nan 4.420 nan 0.000 0.220 93 P C 1.638 178.977 177.300 0.064 0.000 1.144 93 P CA 1.603 64.728 63.100 0.041 0.000 0.800 93 P CB -0.191 31.534 31.700 0.042 0.000 0.772 94 H N -1.586 117.497 119.070 0.021 0.000 2.547 94 H HA 0.089 4.645 4.556 -0.000 0.000 0.272 94 H C 0.527 175.866 175.328 0.019 0.000 0.989 94 H CA 0.097 56.150 56.048 0.007 0.000 1.214 94 H CB -0.892 28.824 29.762 -0.076 0.000 1.389 94 H HN 0.140 nan 8.280 nan 0.000 0.577 95 L N 2.056 122.996 121.223 -0.472 0.000 2.371 95 L HA 0.119 4.459 4.340 -0.000 0.000 0.272 95 L C 0.036 176.898 176.870 -0.013 0.000 1.124 95 L CA -0.413 54.253 54.840 -0.290 0.000 0.816 95 L CB 0.657 42.532 42.059 -0.307 0.000 1.129 95 L HN 0.204 nan 8.230 nan 0.000 0.448 96 H N 3.396 122.454 119.070 -0.019 0.000 2.562 96 H HA 0.476 5.032 4.556 -0.000 0.000 0.314 96 H C -0.642 174.705 175.328 0.033 0.000 1.079 96 H CA -0.202 55.873 56.048 0.045 0.000 1.349 96 H CB 0.666 30.482 29.762 0.089 0.000 1.432 96 H HN 0.341 nan 8.280 nan 0.000 0.479 97 I N 4.686 125.115 120.570 -0.234 0.000 2.362 97 I HA 0.374 4.544 4.170 -0.000 0.000 0.289 97 I C 0.702 176.524 176.117 -0.491 0.000 0.994 97 I CA -0.658 60.501 61.300 -0.234 0.000 1.158 97 I CB 1.880 39.771 38.000 -0.181 0.000 1.315 97 I HN 0.661 nan 8.210 nan 0.000 0.451 98 G N 5.727 114.188 108.800 -0.565 0.000 2.388 98 G HA2 0.616 4.576 3.960 -0.000 0.000 0.330 98 G HA3 0.616 4.576 3.960 -0.000 0.000 0.330 98 G C -0.666 173.920 174.900 -0.522 0.000 1.142 98 G CA -0.601 43.796 45.100 -1.172 0.000 0.908 98 G HN 0.386 nan 8.290 nan 0.000 0.473 99 R N 1.054 121.275 120.500 -0.465 0.000 2.494 99 R HA 0.411 4.751 4.340 -0.000 0.000 0.305 99 R C -0.590 175.604 176.300 -0.176 0.000 0.959 99 R CA -0.571 55.389 56.100 -0.234 0.000 0.864 99 R CB 1.921 32.109 30.300 -0.187 0.000 1.159 99 R HN 0.478 nan 8.270 nan 0.000 0.446 100 S N 2.239 117.862 115.700 -0.128 0.000 2.439 100 S HA 0.268 4.738 4.470 -0.000 0.000 0.282 100 S C 0.305 174.713 174.600 -0.319 0.000 1.170 100 S CA -0.683 57.424 58.200 -0.155 0.000 1.054 100 S CB 0.657 63.822 63.200 -0.059 0.000 0.956 100 S HN 0.417 nan 8.310 nan 0.000 0.490 101 V N 1.802 121.489 119.914 -0.378 0.000 2.815 101 V HA 0.628 4.748 4.120 -0.000 0.000 0.314 101 V C -0.141 175.632 176.094 -0.535 0.000 1.064 101 V CA -0.682 61.386 62.300 -0.386 0.000 0.952 101 V CB 1.578 33.342 31.823 -0.099 0.000 1.020 101 V HN 0.914 nan 8.190 nan 0.000 0.439 102 H N 2.106 121.265 119.070 0.149 0.000 2.916 102 H HA 0.453 5.009 4.556 -0.000 0.000 0.262 102 H C 0.412 175.897 175.328 0.261 0.000 1.178 102 H CA 0.629 56.770 56.048 0.156 0.000 1.090 102 H CB 0.785 30.553 29.762 0.010 0.000 1.657 102 H HN 0.933 nan 8.280 nan 0.000 0.601 103 S N -0.449 115.417 115.700 0.277 0.000 2.615 103 S HA 0.223 4.693 4.470 -0.000 0.000 0.269 103 S C 0.583 175.178 174.600 -0.009 0.000 1.161 103 S CA -0.865 57.431 58.200 0.160 0.000 0.817 103 S CB 1.746 65.005 63.200 0.098 0.000 1.131 103 S HN 0.110 nan 8.310 nan 0.000 0.467 104 L N 0.997 122.173 121.223 -0.078 0.000 2.046 104 L HA 0.097 4.437 4.340 -0.000 0.000 0.208 104 L C 2.939 179.758 176.870 -0.085 0.000 1.077 104 L CA 2.600 57.354 54.840 -0.142 0.000 0.747 104 L CB -1.136 40.849 42.059 -0.122 0.000 0.896 104 L HN 1.048 nan 8.230 nan 0.000 0.432 105 E N 0.084 120.258 120.200 -0.044 0.000 2.077 105 E HA -0.351 3.999 4.350 -0.000 0.000 0.193 105 E C 2.004 178.586 176.600 -0.031 0.000 0.989 105 E CA 1.583 57.963 56.400 -0.032 0.000 0.800 105 E CB -0.872 28.819 29.700 -0.016 0.000 0.746 105 E HN 0.769 nan 8.360 nan 0.000 0.452 106 E N -0.426 119.763 120.200 -0.019 0.000 2.106 106 E HA -0.017 4.333 4.350 -0.000 0.000 0.192 106 E C 2.332 178.905 176.600 -0.045 0.000 0.984 106 E CA 0.895 57.283 56.400 -0.021 0.000 0.806 106 E CB -0.220 29.482 29.700 0.002 0.000 0.750 106 E HN 0.490 nan 8.360 nan 0.000 0.458 107 A N 0.448 123.230 122.820 -0.062 0.000 1.898 107 A HA -0.124 4.196 4.320 -0.000 0.000 0.216 107 A C 2.389 179.929 177.584 -0.074 0.000 1.181 107 A CA 1.360 53.348 52.037 -0.083 0.000 0.620 107 A CB -0.657 18.262 19.000 -0.136 0.000 0.819 107 A HN 0.219 nan 8.150 nan 0.000 0.442 108 V N -0.096 119.776 119.914 -0.070 0.000 2.343 108 V HA -0.284 3.836 4.120 -0.000 0.000 0.247 108 V C 2.762 178.829 176.094 -0.046 0.000 1.051 108 V CA 2.393 64.660 62.300 -0.056 0.000 1.036 108 V CB -0.738 31.055 31.823 -0.051 0.000 0.654 108 V HN 0.702 nan 8.190 nan 0.000 0.451 109 Q N 0.491 120.266 119.800 -0.042 0.000 2.124 109 Q HA -0.125 4.215 4.340 -0.000 0.000 0.202 109 Q C 2.117 178.091 176.000 -0.043 0.000 0.977 109 Q CA 2.078 57.859 55.803 -0.036 0.000 0.850 109 Q CB -0.621 28.099 28.738 -0.030 0.000 0.901 109 Q HN 0.599 nan 8.270 nan 0.000 0.429 110 A N 0.358 123.146 122.820 -0.054 0.000 1.908 110 A HA -0.247 4.073 4.320 -0.000 0.000 0.218 110 A C 2.049 179.592 177.584 -0.068 0.000 1.181 110 A CA 1.761 53.757 52.037 -0.069 0.000 0.627 110 A CB -0.759 18.188 19.000 -0.089 0.000 0.818 110 A HN 0.613 nan 8.150 nan 0.000 0.445 111 E N -0.067 120.098 120.200 -0.058 0.000 2.077 111 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 111 E C 1.916 178.491 176.600 -0.041 0.000 0.989 111 E CA 1.337 57.708 56.400 -0.049 0.000 0.800 111 E CB -0.103 29.573 29.700 -0.039 0.000 0.746 111 E HN 0.623 nan 8.360 nan 0.000 0.452 112 K N 0.302 120.679 120.400 -0.037 0.000 2.147 112 K HA -0.121 4.199 4.320 -0.000 0.000 0.205 112 K C 1.505 178.086 176.600 -0.032 0.000 1.049 112 K CA 1.242 57.511 56.287 -0.031 0.000 0.936 112 K CB 0.005 32.489 32.500 -0.027 0.000 0.722 112 K HN 0.222 nan 8.250 nan 0.000 0.446 113 E N 0.940 121.118 120.200 -0.038 0.000 2.463 113 E HA -0.073 4.277 4.350 -0.000 0.000 0.191 113 E C -0.558 176.015 176.600 -0.045 0.000 1.083 113 E CA -0.005 56.373 56.400 -0.037 0.000 0.872 113 E CB 0.026 29.705 29.700 -0.035 0.000 0.966 113 E HN 0.162 nan 8.360 nan 0.000 0.491 114 D N 0.246 120.617 120.400 -0.048 0.000 2.835 114 D HA -0.159 4.481 4.640 -0.000 0.000 0.230 114 D C -0.497 175.754 176.300 -0.081 0.000 1.130 114 D CA 0.749 54.717 54.000 -0.053 0.000 0.738 114 D CB -1.167 39.607 40.800 -0.043 0.000 1.090 114 D HN 0.352 nan 8.370 nan 0.000 0.433 115 A N -0.058 122.701 122.820 -0.103 0.000 2.386 115 A HA 0.311 4.631 4.320 -0.000 0.000 0.248 115 A C 1.291 178.774 177.584 -0.167 0.000 1.082 115 A CA 0.277 52.213 52.037 -0.167 0.000 0.789 115 A CB 0.487 19.369 19.000 -0.198 0.000 1.025 115 A HN 0.212 nan 8.150 nan 0.000 0.490 116 D N -1.052 119.195 120.400 -0.255 0.000 2.289 116 D HA 0.151 4.791 4.640 -0.000 0.000 0.207 116 D C -0.268 176.050 176.300 0.030 0.000 0.966 116 D CA 1.802 55.689 54.000 -0.188 0.000 0.868 116 D CB 0.060 40.511 40.800 -0.581 0.000 0.943 116 D HN 0.648 nan 8.370 nan 0.000 0.514 117 Y N -2.019 118.205 120.300 -0.126 0.000 2.774 117 Y HA 0.388 4.938 4.550 0.000 0.000 0.346 117 Y C -1.427 174.441 175.900 -0.054 0.000 1.222 117 Y CA -1.613 56.453 58.100 -0.057 0.000 1.088 117 Y CB 0.738 39.189 38.460 -0.015 0.000 1.354 117 Y HN -0.239 nan 8.280 nan 0.000 0.455 118 V N 0.441 120.386 119.914 0.053 0.000 3.001 118 V HA 0.835 4.955 4.120 -0.000 0.000 0.314 118 V C -1.655 174.518 176.094 0.131 0.000 1.099 118 V CA -1.035 61.247 62.300 -0.030 0.000 0.989 118 V CB 1.826 33.634 31.823 -0.026 0.000 1.040 118 V HN 1.010 nan 8.190 nan 0.000 0.434 119 L N 3.995 125.252 121.223 0.057 0.000 2.324 119 L HA 0.594 4.934 4.340 -0.000 0.000 0.274 119 L C -0.886 176.014 176.870 0.050 0.000 1.012 119 L CA -0.470 54.412 54.840 0.070 0.000 0.859 119 L CB 0.864 42.956 42.059 0.056 0.000 1.224 119 L HN 0.779 nan 8.230 nan 0.000 0.429 120 F N 4.469 124.381 119.950 -0.064 0.000 2.413 120 F HA 0.694 5.221 4.527 -0.000 0.000 0.359 120 F C 0.630 176.413 175.800 -0.029 0.000 1.122 120 F CA -0.786 57.168 58.000 -0.077 0.000 1.160 120 F CB 0.526 39.492 39.000 -0.058 0.000 1.146 120 F HN 0.502 nan 8.300 nan 0.000 0.514 121 G N 3.343 111.878 108.800 -0.442 0.000 2.389 121 G HA2 0.443 4.403 3.960 -0.000 0.000 0.328 121 G HA3 0.443 4.403 3.960 -0.000 0.000 0.328 121 G C -1.333 173.428 174.900 -0.233 0.000 1.133 121 G CA -0.679 44.266 45.100 -0.257 0.000 0.891 121 G HN 0.851 nan 8.290 nan 0.000 0.485 122 H N -0.458 118.429 119.070 -0.305 0.000 2.969 122 H HA -0.165 4.391 4.556 0.000 0.000 0.347 122 H C 1.287 176.409 175.328 -0.343 0.000 1.235 122 H CA 0.395 56.307 56.048 -0.226 0.000 1.179 122 H CB -1.570 28.110 29.762 -0.137 0.000 1.578 122 H HN 0.287 nan 8.280 nan 0.000 0.431 123 V N -0.702 118.981 119.914 -0.385 0.000 2.591 123 V HA -0.023 4.097 4.120 -0.000 0.000 0.249 123 V C 1.098 176.788 176.094 -0.674 0.000 1.053 123 V CA 1.634 63.591 62.300 -0.571 0.000 1.068 123 V CB -0.179 31.232 31.823 -0.687 0.000 0.689 123 V HN 0.290 nan 8.190 nan 0.000 0.462 136 G N 0.684 109.481 108.800 -0.006 0.000 2.404 136 G HA2 0.007 3.967 3.960 -0.000 0.000 0.215 136 G HA3 0.007 3.967 3.960 -0.000 0.000 0.215 136 G C 1.590 176.495 174.900 0.009 0.000 1.174 136 G CA 1.706 46.789 45.100 -0.029 0.000 0.780 136 G HN 0.513 nan 8.290 nan 0.000 0.537 137 V N 0.779 120.649 119.914 -0.073 0.000 2.548 137 V HA -0.117 4.003 4.120 -0.000 0.000 0.249 137 V C 2.968 179.078 176.094 0.027 0.000 1.055 137 V CA 1.962 64.253 62.300 -0.015 0.000 1.065 137 V CB 0.033 31.872 31.823 0.027 0.000 0.681 137 V HN 0.476 nan 8.190 nan 0.000 0.462 138 S N -0.387 115.329 115.700 0.027 0.000 2.368 138 S HA -0.096 4.374 4.470 -0.000 0.000 0.224 138 S C 1.964 176.560 174.600 -0.006 0.000 1.029 138 S CA 1.322 59.531 58.200 0.016 0.000 0.988 138 S CB -0.215 62.997 63.200 0.020 0.000 0.838 138 S HN 0.514 nan 8.310 nan 0.000 0.462 139 L N 0.788 122.018 121.223 0.011 0.000 2.056 139 L HA -0.051 4.289 4.340 -0.000 0.000 0.207 139 L C 2.480 179.214 176.870 -0.226 0.000 1.078 139 L CA 1.085 55.881 54.840 -0.074 0.000 0.749 139 L CB -0.469 41.612 42.059 0.037 0.000 0.901 139 L HN 0.393 nan 8.230 nan 0.000 0.433 140 L N -0.805 120.363 121.223 -0.093 0.000 2.012 140 L HA -0.248 4.092 4.340 -0.000 0.000 0.210 140 L C 2.676 179.487 176.870 -0.099 0.000 1.073 140 L CA 2.221 56.997 54.840 -0.107 0.000 0.748 140 L CB -0.746 41.379 42.059 0.109 0.000 0.891 140 L HN 0.161 nan 8.230 nan 0.000 0.431 141 S N -1.083 114.589 115.700 -0.046 0.000 2.368 141 S HA -0.240 4.230 4.470 -0.000 0.000 0.225 141 S C 1.932 176.497 174.600 -0.057 0.000 1.030 141 S CA 1.525 59.706 58.200 -0.033 0.000 0.999 141 S CB -0.624 62.570 63.200 -0.009 0.000 0.844 141 S HN 0.713 nan 8.310 nan 0.000 0.459 142 D N 0.846 121.198 120.400 -0.080 0.000 2.097 142 D HA -0.044 4.596 4.640 -0.000 0.000 0.197 142 D C 1.931 178.164 176.300 -0.113 0.000 0.984 142 D CA 1.153 55.102 54.000 -0.085 0.000 0.826 142 D CB -0.380 40.367 40.800 -0.089 0.000 0.973 142 D HN 0.512 nan 8.370 nan 0.000 0.460 143 I N 0.448 120.909 120.570 -0.182 0.000 2.208 143 I HA -0.221 3.949 4.170 -0.000 0.000 0.245 143 I C 2.181 178.225 176.117 -0.121 0.000 1.097 143 I CA 0.846 62.026 61.300 -0.199 0.000 1.363 143 I CB -0.149 37.640 38.000 -0.353 0.000 1.051 143 I HN -0.125 nan 8.210 nan 0.000 0.413 144 K N 0.357 120.700 120.400 -0.095 0.000 2.519 144 K HA -0.160 4.160 4.320 -0.000 0.000 0.196 144 K C 1.753 178.333 176.600 -0.034 0.000 1.041 144 K CA 0.959 57.217 56.287 -0.047 0.000 0.954 144 K CB -0.075 32.410 32.500 -0.025 0.000 0.774 144 K HN 0.288 nan 8.250 nan 0.000 0.480 145 Q N -0.462 119.312 119.800 -0.043 0.000 2.350 145 Q HA 0.159 4.499 4.340 -0.000 0.000 0.225 145 Q C 1.409 177.390 176.000 -0.033 0.000 0.878 145 Q CA 0.494 56.279 55.803 -0.030 0.000 0.935 145 Q CB 0.615 29.336 28.738 -0.028 0.000 1.099 145 Q HN 0.116 nan 8.270 nan 0.000 0.527 146 R N -0.258 120.214 120.500 -0.047 0.000 2.156 146 R HA 0.268 4.608 4.340 -0.000 0.000 0.207 146 R C 0.780 177.056 176.300 -0.040 0.000 1.040 146 R CA 0.494 56.567 56.100 -0.045 0.000 1.013 146 R CB 0.421 30.685 30.300 -0.059 0.000 0.931 146 R HN 0.255 nan 8.270 nan 0.000 0.465 147 I N -2.841 117.704 120.570 -0.042 0.000 2.797 147 I HA 0.368 4.538 4.170 -0.000 0.000 0.307 147 I C 0.300 176.407 176.117 -0.016 0.000 1.033 147 I CA -0.638 60.643 61.300 -0.031 0.000 1.071 147 I CB 2.446 40.422 38.000 -0.040 0.000 1.255 147 I HN -0.257 nan 8.210 nan 0.000 0.445 148 S N 3.273 118.970 115.700 -0.005 0.000 2.502 148 S HA 0.305 4.775 4.470 -0.000 0.000 0.215 148 S C 0.756 175.369 174.600 0.023 0.000 1.009 148 S CA -0.334 57.871 58.200 0.008 0.000 0.908 148 S CB -0.248 62.957 63.200 0.009 0.000 0.801 148 S HN 0.639 nan 8.310 nan 0.000 0.505 149 I N 0.670 121.255 120.570 0.024 0.000 2.720 149 I HA 0.386 4.556 4.170 -0.000 0.000 0.287 149 I C -2.941 173.219 176.117 0.071 0.000 1.090 149 I CA -2.511 58.820 61.300 0.052 0.000 1.384 149 I CB -0.180 37.846 38.000 0.042 0.000 1.420 149 I HN -0.206 nan 8.210 nan 0.000 0.575 150 P HA 0.060 nan 4.420 nan 0.000 0.265 150 P C -0.878 176.499 177.300 0.129 0.000 1.187 150 P CA -0.007 63.160 63.100 0.112 0.000 0.766 150 P CB 0.612 32.383 31.700 0.117 0.000 0.820 151 V N 5.022 124.990 119.914 0.090 0.000 2.444 151 V HA 0.307 4.427 4.120 -0.000 0.000 0.294 151 V C -0.007 176.135 176.094 0.079 0.000 1.022 151 V CA -0.538 61.817 62.300 0.092 0.000 0.850 151 V CB 1.485 33.342 31.823 0.056 0.000 0.992 151 V HN 0.355 nan 8.190 nan 0.000 0.426 152 I N 4.216 124.830 120.570 0.073 0.000 2.321 152 I HA 0.561 4.731 4.170 -0.000 0.000 0.291 152 I C 0.628 176.759 176.117 0.024 0.000 0.998 152 I CA -0.427 60.859 61.300 -0.022 0.000 1.227 152 I CB 1.426 39.295 38.000 -0.218 0.000 1.368 152 I HN 0.665 nan 8.210 nan 0.000 0.466 153 A N 7.927 130.768 122.820 0.035 0.000 2.328 153 A HA 0.695 5.015 4.320 -0.000 0.000 0.284 153 A C -0.334 177.237 177.584 -0.021 0.000 1.160 153 A CA -0.255 51.806 52.037 0.039 0.000 0.818 153 A CB 0.762 19.806 19.000 0.072 0.000 1.087 153 A HN 0.776 nan 8.150 nan 0.000 0.504 154 I N 1.159 121.684 120.570 -0.075 0.000 2.865 154 I HA 0.709 4.879 4.170 -0.000 0.000 0.302 154 I C 0.012 176.058 176.117 -0.119 0.000 1.140 154 I CA 0.025 61.281 61.300 -0.074 0.000 1.021 154 I CB 2.274 40.237 38.000 -0.061 0.000 1.233 154 I HN 1.286 nan 8.210 nan 0.000 0.427 155 G N 4.104 112.832 108.800 -0.120 0.000 2.992 155 G HA2 0.352 4.312 3.960 -0.000 0.000 0.677 155 G HA3 0.352 4.312 3.960 -0.000 0.000 0.677 155 G C 0.361 175.231 174.900 -0.050 0.000 1.191 155 G CA -0.378 44.563 45.100 -0.266 0.000 1.178 155 G HN 1.755 nan 8.290 nan 0.000 0.506 156 G N 0.910 109.689 108.800 -0.035 0.000 2.179 156 G HA2 -0.138 3.821 3.960 -0.000 0.000 0.257 156 G HA3 -0.138 3.821 3.960 -0.000 0.000 0.257 156 G C 0.687 175.671 174.900 0.141 0.000 1.010 156 G CA 0.907 46.051 45.100 0.073 0.000 0.736 156 G HN 1.298 nan 8.290 nan 0.000 0.513 157 M N 1.524 121.217 119.600 0.155 0.000 2.246 157 M HA 0.376 4.856 4.480 -0.000 0.000 0.350 157 M C 0.941 177.398 176.300 0.262 0.000 1.406 157 M CA 0.789 56.212 55.300 0.205 0.000 1.089 157 M CB 0.047 32.746 32.600 0.165 0.000 1.782 157 M HN 0.656 nan 8.290 nan 0.000 0.457 158 T N 0.952 115.614 114.554 0.180 0.000 2.896 158 T HA 0.534 4.884 4.350 -0.000 0.000 0.297 158 T C -2.406 172.261 174.700 -0.055 0.000 1.108 158 T CA -1.681 60.466 62.100 0.078 0.000 1.004 158 T CB 2.105 70.933 68.868 -0.067 0.000 1.159 158 T HN 0.229 nan 8.240 nan 0.000 0.499 159 P HA -0.097 nan 4.420 nan 0.000 0.216 159 P C 0.879 178.102 177.300 -0.127 0.000 1.154 159 P CA 1.149 64.082 63.100 -0.279 0.000 0.865 159 P CB 0.001 31.473 31.700 -0.379 0.000 0.789 160 D N -1.598 118.723 120.400 -0.131 0.000 2.371 160 D HA -0.033 4.607 4.640 -0.000 0.000 0.221 160 D C 1.648 177.891 176.300 -0.095 0.000 0.986 160 D CA 0.664 54.603 54.000 -0.101 0.000 0.899 160 D CB -0.139 40.597 40.800 -0.107 0.000 0.902 160 D HN 0.258 nan 8.370 nan 0.000 0.530 161 R N -0.370 120.069 120.500 -0.103 0.000 2.365 161 R HA 0.251 4.591 4.340 -0.000 0.000 0.223 161 R C 2.138 178.465 176.300 0.044 0.000 0.899 161 R CA -0.158 55.876 56.100 -0.110 0.000 1.059 161 R CB 0.425 30.521 30.300 -0.339 0.000 1.086 161 R HN 0.110 nan 8.270 nan 0.000 0.522 162 L N 0.371 121.629 121.223 0.058 0.000 2.079 162 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 162 L C 3.126 180.050 176.870 0.090 0.000 1.081 162 L CA 1.937 56.839 54.840 0.103 0.000 0.752 162 L CB -0.849 41.270 42.059 0.099 0.000 0.896 162 L HN 0.272 nan 8.230 nan 0.000 0.433 163 R N 0.519 121.054 120.500 0.059 0.000 2.073 163 R HA -0.201 4.139 4.340 -0.000 0.000 0.234 163 R C 1.778 178.122 176.300 0.073 0.000 1.134 163 R CA 2.173 58.306 56.100 0.054 0.000 0.952 163 R CB -1.551 28.768 30.300 0.032 0.000 0.850 163 R HN 0.364 nan 8.270 nan 0.000 0.433 164 D N -0.066 120.388 120.400 0.090 0.000 2.117 164 D HA -0.092 4.548 4.640 -0.000 0.000 0.197 164 D C 1.973 178.359 176.300 0.143 0.000 0.987 164 D CA 1.544 55.616 54.000 0.119 0.000 0.829 164 D CB -0.076 40.819 40.800 0.158 0.000 0.961 164 D HN 0.204 nan 8.370 nan 0.000 0.460 165 V N 0.638 120.660 119.914 0.181 0.000 2.343 165 V HA -0.240 3.880 4.120 -0.000 0.000 0.247 165 V C 2.310 178.473 176.094 0.114 0.000 1.051 165 V CA 1.592 63.993 62.300 0.168 0.000 1.036 165 V CB -0.412 31.535 31.823 0.208 0.000 0.654 165 V HN 0.200 nan 8.190 nan 0.000 0.451 166 K N -0.497 119.964 120.400 0.102 0.000 2.026 166 K HA -0.222 4.098 4.320 -0.000 0.000 0.208 166 K C 2.267 178.906 176.600 0.065 0.000 1.048 166 K CA 1.473 57.807 56.287 0.079 0.000 0.929 166 K CB -0.148 32.395 32.500 0.072 0.000 0.713 166 K HN 0.360 nan 8.250 nan 0.000 0.439 167 Q N -0.113 119.726 119.800 0.064 0.000 2.181 167 Q HA -0.115 4.225 4.340 -0.000 0.000 0.205 167 Q C 1.887 177.917 176.000 0.049 0.000 0.980 167 Q CA 1.471 57.305 55.803 0.052 0.000 0.862 167 Q CB -0.176 28.593 28.738 0.051 0.000 0.905 167 Q HN 0.441 nan 8.270 nan 0.000 0.429 168 A N -0.584 122.271 122.820 0.058 0.000 2.235 168 A HA 0.267 4.587 4.320 -0.000 0.000 0.208 168 A C 1.519 179.126 177.584 0.038 0.000 1.172 168 A CA 1.223 53.289 52.037 0.048 0.000 0.786 168 A CB -0.110 18.925 19.000 0.058 0.000 0.804 168 A HN 0.452 nan 8.150 nan 0.000 0.479 169 G N -2.285 106.541 108.800 0.044 0.000 2.201 169 G HA2 0.150 4.110 3.960 -0.000 0.000 0.212 169 G HA3 0.150 4.110 3.960 -0.000 0.000 0.212 169 G C 0.481 175.409 174.900 0.046 0.000 0.994 169 G CA 0.074 45.197 45.100 0.037 0.000 0.644 169 G HN 1.572 nan 8.290 nan 0.000 0.508 170 A N 0.572 123.429 122.820 0.060 0.000 2.565 170 A HA 0.435 4.755 4.320 -0.000 0.000 0.237 170 A C 1.085 178.709 177.584 0.067 0.000 1.053 170 A CA 1.131 53.210 52.037 0.070 0.000 0.755 170 A CB 0.192 19.244 19.000 0.087 0.000 0.980 170 A HN 0.288 nan 8.150 nan 0.000 0.506 171 D N 1.102 121.542 120.400 0.066 0.000 2.349 171 D HA 0.266 4.906 4.640 -0.000 0.000 0.215 171 D C 0.807 177.159 176.300 0.087 0.000 1.016 171 D CA 1.489 55.532 54.000 0.071 0.000 0.870 171 D CB 0.458 41.299 40.800 0.067 0.000 0.917 171 D HN 0.821 nan 8.370 nan 0.000 0.524 172 G N 0.816 109.664 108.800 0.080 0.000 2.356 172 G HA2 0.434 4.394 3.960 -0.000 0.000 0.294 172 G HA3 0.434 4.394 3.960 -0.000 0.000 0.294 172 G C -1.686 173.254 174.900 0.066 0.000 1.423 172 G CA -0.869 44.293 45.100 0.104 0.000 0.806 172 G HN 0.091 nan 8.290 nan 0.000 0.527 173 I N -2.303 118.319 120.570 0.087 0.000 2.689 173 I HA 0.932 5.102 4.170 -0.000 0.000 0.299 173 I C -0.019 176.106 176.117 0.014 0.000 1.059 173 I CA -1.396 59.932 61.300 0.046 0.000 1.055 173 I CB 2.394 40.445 38.000 0.085 0.000 1.243 173 I HN 0.960 nan 8.210 nan 0.000 0.425 174 A N 4.788 127.580 122.820 -0.047 0.000 2.330 174 A HA 0.867 5.187 4.320 -0.000 0.000 0.327 174 A C -0.853 176.677 177.584 -0.090 0.000 1.155 174 A CA -0.654 51.340 52.037 -0.071 0.000 0.803 174 A CB 1.590 20.499 19.000 -0.151 0.000 1.208 174 A HN 0.612 nan 8.150 nan 0.000 0.477 175 V N 3.489 123.334 119.914 -0.114 0.000 2.577 175 V HA 0.394 4.514 4.120 -0.000 0.000 0.303 175 V C 0.519 176.599 176.094 -0.023 0.000 1.042 175 V CA -0.335 61.870 62.300 -0.158 0.000 0.872 175 V CB 1.420 32.952 31.823 -0.485 0.000 0.998 175 V HN 1.145 nan 8.190 nan 0.000 0.423 176 M N 3.027 122.641 119.600 0.023 0.000 2.886 176 M HA 0.059 4.539 4.480 -0.000 0.000 0.199 176 M C 2.230 178.623 176.300 0.155 0.000 1.435 176 M CA 1.667 57.040 55.300 0.121 0.000 1.387 176 M CB 0.421 33.058 32.600 0.061 0.000 0.981 176 M HN 0.742 nan 8.290 nan 0.000 0.533 177 S N 0.233 115.991 115.700 0.096 0.000 2.370 177 S HA -0.092 4.378 4.470 -0.000 0.000 0.226 177 S C 1.955 176.612 174.600 0.095 0.000 1.033 177 S CA 1.373 59.632 58.200 0.098 0.000 1.011 177 S CB -1.791 61.448 63.200 0.065 0.000 0.852 177 S HN 0.732 nan 8.310 nan 0.000 0.457 178 G N 0.971 109.825 108.800 0.090 0.000 2.516 178 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.221 178 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.221 178 G C 1.257 176.245 174.900 0.147 0.000 1.107 178 G CA 1.196 46.391 45.100 0.159 0.000 0.747 178 G HN 0.621 nan 8.290 nan 0.000 0.567 179 I N -2.203 118.383 120.570 0.027 0.000 3.623 179 I HA 0.243 4.413 4.170 -0.000 0.000 0.253 179 I C 1.779 177.807 176.117 -0.149 0.000 1.144 179 I CA -0.181 61.060 61.300 -0.099 0.000 1.461 179 I CB 0.038 37.866 38.000 -0.288 0.000 1.575 179 I HN -0.017 nan 8.210 nan 0.000 0.445 180 F N 1.236 121.196 119.950 0.015 0.000 2.365 180 F HA -0.067 4.460 4.527 0.000 0.000 0.300 180 F C 2.229 178.041 175.800 0.020 0.000 1.090 180 F CA 0.921 58.931 58.000 0.018 0.000 1.408 180 F CB -0.266 38.742 39.000 0.014 0.000 1.060 180 F HN -0.050 nan 8.300 nan 0.000 0.534 181 S N -1.366 114.434 115.700 0.167 0.000 2.597 181 S HA 0.060 4.530 4.470 -0.000 0.000 0.224 181 S C 0.721 175.362 174.600 0.069 0.000 0.955 181 S CA -0.129 58.136 58.200 0.109 0.000 0.933 181 S CB -0.123 63.131 63.200 0.091 0.000 0.788 181 S HN 0.167 nan 8.310 nan 0.000 0.488 182 S N 0.983 116.714 115.700 0.052 0.000 2.585 182 S HA 0.623 5.093 4.470 -0.000 0.000 0.277 182 S C 1.048 175.661 174.600 0.022 0.000 1.241 182 S CA -0.400 57.818 58.200 0.030 0.000 1.041 182 S CB 1.293 64.504 63.200 0.018 0.000 0.987 182 S HN 0.287 nan 8.310 nan 0.000 0.512 183 A N 3.024 125.854 122.820 0.017 0.000 2.169 183 A HA 0.248 4.568 4.320 -0.000 0.000 0.212 183 A C 0.597 178.183 177.584 0.005 0.000 1.153 183 A CA 0.422 52.467 52.037 0.014 0.000 0.756 183 A CB -0.178 18.830 19.000 0.012 0.000 0.813 183 A HN 0.872 nan 8.150 nan 0.000 0.471 184 E N -0.503 119.695 120.200 -0.002 0.000 3.303 184 E HA 0.171 4.521 4.350 -0.000 0.000 0.215 184 E C -2.232 174.354 176.600 -0.024 0.000 1.181 184 E CA -1.783 54.611 56.400 -0.011 0.000 0.998 184 E CB 1.073 30.768 29.700 -0.009 0.000 1.312 184 E HN 0.191 nan 8.360 nan 0.000 0.412 185 P HA -0.246 nan 4.420 nan 0.000 0.216 185 P C 1.367 178.613 177.300 -0.091 0.000 1.157 185 P CA 0.755 63.796 63.100 -0.099 0.000 0.880 185 P CB 0.296 31.915 31.700 -0.135 0.000 0.791 186 L N 0.034 121.220 121.223 -0.062 0.000 2.017 186 L HA -0.176 4.163 4.340 -0.000 0.000 0.208 186 L C 2.283 179.137 176.870 -0.026 0.000 1.073 186 L CA 2.079 56.892 54.840 -0.046 0.000 0.745 186 L CB -1.460 40.581 42.059 -0.031 0.000 0.894 186 L HN -0.154 nan 8.230 nan 0.000 0.432 187 E N -0.226 119.962 120.200 -0.020 0.000 2.106 187 E HA -0.137 4.213 4.350 -0.000 0.000 0.192 187 E C 2.071 178.669 176.600 -0.003 0.000 0.984 187 E CA 1.411 57.803 56.400 -0.014 0.000 0.806 187 E CB -0.362 29.328 29.700 -0.016 0.000 0.750 187 E HN 0.545 nan 8.360 nan 0.000 0.458 188 A N 0.869 123.692 122.820 0.006 0.000 1.877 188 A HA -0.049 4.271 4.320 -0.000 0.000 0.216 188 A C 2.473 180.145 177.584 0.147 0.000 1.186 188 A CA 2.229 54.297 52.037 0.053 0.000 0.620 188 A CB -1.123 17.911 19.000 0.056 0.000 0.822 188 A HN 0.372 nan 8.150 nan 0.000 0.443 189 A N -0.253 122.615 122.820 0.080 0.000 1.883 189 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 189 A C 2.234 179.890 177.584 0.120 0.000 1.186 189 A CA 1.696 53.791 52.037 0.097 0.000 0.624 189 A CB -0.516 18.465 19.000 -0.031 0.000 0.822 189 A HN 0.548 nan 8.150 nan 0.000 0.444 190 R N -0.887 119.642 120.500 0.049 0.000 2.105 190 R HA -0.114 4.226 4.340 -0.000 0.000 0.239 190 R C 2.450 178.762 176.300 0.020 0.000 1.135 190 R CA 1.560 57.676 56.100 0.027 0.000 0.967 190 R CB -0.282 30.019 30.300 0.001 0.000 0.861 190 R HN 0.505 nan 8.270 nan 0.000 0.442 191 R N -0.755 119.741 120.500 -0.006 0.000 2.105 191 R HA -0.174 4.166 4.340 -0.000 0.000 0.239 191 R C 1.846 178.067 176.300 -0.132 0.000 1.135 191 R CA 1.680 57.718 56.100 -0.103 0.000 0.967 191 R CB -0.237 29.944 30.300 -0.198 0.000 0.861 191 R HN 0.298 nan 8.270 nan 0.000 0.442 192 Y N 0.102 120.392 120.300 -0.017 0.000 2.184 192 Y HA -0.179 4.371 4.550 0.000 0.000 0.290 192 Y C 2.875 178.774 175.900 -0.001 0.000 1.129 192 Y CA 1.559 59.655 58.100 -0.006 0.000 1.144 192 Y CB -0.359 38.100 38.460 -0.001 0.000 0.995 192 Y HN 0.124 nan 8.280 nan 0.000 0.513 193 S N 0.284 116.078 115.700 0.156 0.000 2.382 193 S HA -0.225 4.245 4.470 -0.000 0.000 0.228 193 S C 2.069 176.696 174.600 0.045 0.000 1.027 193 S CA 1.191 59.440 58.200 0.082 0.000 0.991 193 S CB -0.474 62.755 63.200 0.048 0.000 0.823 193 S HN 0.422 nan 8.310 nan 0.000 0.469 194 R N 1.354 121.869 120.500 0.026 0.000 2.075 194 R HA -0.051 4.289 4.340 -0.000 0.000 0.232 194 R C 2.349 178.651 176.300 0.003 0.000 1.126 194 R CA 1.542 57.644 56.100 0.004 0.000 0.963 194 R CB -0.234 30.058 30.300 -0.013 0.000 0.858 194 R HN 0.354 nan 8.270 nan 0.000 0.435 195 K N 0.811 121.210 120.400 -0.001 0.000 2.026 195 K HA -0.083 4.237 4.320 -0.000 0.000 0.208 195 K C 2.009 178.624 176.600 0.025 0.000 1.048 195 K CA 1.480 57.766 56.287 -0.002 0.000 0.929 195 K CB -0.425 32.061 32.500 -0.023 0.000 0.713 195 K HN 0.190 nan 8.250 nan 0.000 0.439 196 L N 0.422 121.675 121.223 0.050 0.000 2.012 196 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 196 L C 2.441 179.333 176.870 0.037 0.000 1.073 196 L CA 1.606 56.480 54.840 0.056 0.000 0.748 196 L CB -0.586 41.517 42.059 0.074 0.000 0.891 196 L HN 0.178 nan 8.230 nan 0.000 0.431 197 K N 0.751 121.168 120.400 0.028 0.000 2.032 197 K HA -0.220 4.100 4.320 -0.000 0.000 0.209 197 K C 1.891 178.499 176.600 0.013 0.000 1.048 197 K CA 1.680 57.977 56.287 0.017 0.000 0.927 197 K CB -0.135 32.372 32.500 0.011 0.000 0.712 197 K HN 0.287 nan 8.250 nan 0.000 0.441 198 E N -0.291 119.915 120.200 0.010 0.000 2.038 198 E HA -0.186 4.164 4.350 -0.000 0.000 0.195 198 E C 2.002 178.608 176.600 0.011 0.000 1.000 198 E CA 1.827 58.231 56.400 0.006 0.000 0.803 198 E CB -0.163 29.537 29.700 0.000 0.000 0.750 198 E HN 0.353 nan 8.360 nan 0.000 0.448 199 M N 0.477 120.087 119.600 0.016 0.000 2.446 199 M HA -0.094 4.386 4.480 -0.000 0.000 0.263 199 M C 1.689 178.002 176.300 0.022 0.000 1.066 199 M CA 0.754 56.066 55.300 0.021 0.000 1.087 199 M CB -0.677 31.940 32.600 0.029 0.000 1.406 199 M HN 0.019 nan 8.290 nan 0.000 0.459 200 R N 0.000 120.512 120.500 0.021 0.000 2.786 200 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 200 R CA 0.000 56.112 56.100 0.020 0.000 0.921 200 R CB 0.000 30.311 30.300 0.018 0.000 0.687 200 R HN 0.000 nan 8.270 nan 0.000 0.535