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 3jwp_1_A DATA FIRST_RESID 2 DATA SEQUENCE KKDTQSITLE ELAKIIKKCK HVVALTGSGT SAESNIPSFR GSSNSIWSKY DATA SEQUENCE DPRIYGTIWG FWKYPEKIWE VIRDISSDYE IEINNGHVAL STLESLGYLK DATA SEQUENCE SVVTQNVDGL HEASGNTKVI SLHGNVFEAV CCTCNKIVKL NKIXLQKTSH DATA SEQUENCE FXHQLPPECP CGGIFKPNII LFGEVVSSDL LKEAEEEIAK CDLLLVIGTS DATA SEQUENCE STVSTATNLC HFACKKKKKI VEINISKTYI TNKXSDYHVC AKFSELTKVA DATA SEQUENCE NILKG 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.576 176.600 -0.040 0.000 0.988 2 K CA 0.000 56.261 56.287 -0.044 0.000 0.838 2 K CB 0.000 32.476 32.500 -0.040 0.000 1.064 3 K N 0.928 121.298 120.400 -0.050 0.000 2.680 3 K HA 0.245 4.565 4.320 -0.000 0.000 0.295 3 K C -1.768 174.795 176.600 -0.061 0.000 1.052 3 K CA -0.984 55.271 56.287 -0.052 0.000 0.863 3 K CB 0.980 33.446 32.500 -0.057 0.000 1.549 3 K HN 0.353 nan 8.250 nan 0.000 0.391 4 D N 1.239 121.599 120.400 -0.067 0.000 2.295 4 D HA 0.211 4.851 4.640 -0.000 0.000 0.248 4 D C -1.021 175.220 176.300 -0.099 0.000 1.154 4 D CA 0.207 54.166 54.000 -0.068 0.000 0.857 4 D CB 1.165 41.932 40.800 -0.055 0.000 1.117 4 D HN 0.444 nan 8.370 nan 0.000 0.468 5 T N 3.957 118.464 114.554 -0.078 0.000 2.781 5 T HA 0.173 4.523 4.350 -0.000 0.000 0.305 5 T C 0.089 174.773 174.700 -0.027 0.000 1.001 5 T CA -0.512 61.542 62.100 -0.077 0.000 0.950 5 T CB 0.957 69.806 68.868 -0.031 0.000 0.955 5 T HN 0.272 nan 8.240 nan 0.000 0.471 6 Q N 2.570 122.360 119.800 -0.017 0.000 2.274 6 Q HA 0.373 4.713 4.340 -0.000 0.000 0.256 6 Q C -0.302 175.810 176.000 0.187 0.000 0.927 6 Q CA -0.110 55.746 55.803 0.088 0.000 0.939 6 Q CB 0.692 29.512 28.738 0.137 0.000 1.201 6 Q HN 0.563 nan 8.270 nan 0.000 0.426 7 S N 4.664 120.446 115.700 0.138 0.000 2.533 7 S HA 0.355 4.825 4.470 -0.000 0.000 0.282 7 S C 0.103 174.792 174.600 0.149 0.000 1.304 7 S CA -0.476 57.823 58.200 0.164 0.000 1.063 7 S CB 0.141 63.406 63.200 0.108 0.000 0.881 7 S HN 0.615 nan 8.310 nan 0.000 0.493 8 I N 0.343 120.997 120.570 0.140 0.000 3.294 8 I HA 0.702 4.872 4.170 -0.000 0.000 0.311 8 I C 0.086 176.229 176.117 0.042 0.000 1.111 8 I CA -0.927 60.412 61.300 0.065 0.000 0.976 8 I CB 1.172 39.169 38.000 -0.005 0.000 1.260 8 I HN 0.618 nan 8.210 nan 0.000 0.474 9 T N -0.111 114.448 114.554 0.009 0.000 2.927 9 T HA 0.497 4.847 4.350 -0.000 0.000 0.281 9 T C 1.330 176.021 174.700 -0.014 0.000 0.998 9 T CA -0.718 61.384 62.100 0.004 0.000 1.019 9 T CB 1.447 70.313 68.868 -0.002 0.000 1.061 9 T HN 0.620 nan 8.240 nan 0.000 0.518 10 L N 0.440 121.655 121.223 -0.013 0.000 2.081 10 L HA -0.156 4.184 4.340 -0.000 0.000 0.212 10 L C 2.676 179.528 176.870 -0.031 0.000 1.080 10 L CA 1.755 56.581 54.840 -0.023 0.000 0.754 10 L CB -0.633 41.413 42.059 -0.022 0.000 0.893 10 L HN 0.767 nan 8.230 nan 0.000 0.433 11 E N -0.677 119.506 120.200 -0.028 0.000 2.285 11 E HA -0.172 4.178 4.350 -0.000 0.000 0.194 11 E C 1.939 178.514 176.600 -0.042 0.000 0.997 11 E CA 0.492 56.873 56.400 -0.032 0.000 0.845 11 E CB 0.021 29.706 29.700 -0.025 0.000 0.782 11 E HN 0.374 nan 8.360 nan 0.000 0.491 12 E N 0.434 120.605 120.200 -0.049 0.000 2.046 12 E HA -0.122 4.228 4.350 -0.000 0.000 0.190 12 E C 1.766 178.304 176.600 -0.102 0.000 0.982 12 E CA 0.436 56.791 56.400 -0.075 0.000 0.800 12 E CB -0.061 29.591 29.700 -0.079 0.000 0.756 12 E HN 0.168 nan 8.360 nan 0.000 0.449 13 L N 0.719 121.888 121.223 -0.091 0.000 2.013 13 L HA -0.196 4.144 4.340 -0.000 0.000 0.212 13 L C 2.142 178.970 176.870 -0.070 0.000 1.073 13 L CA 2.411 57.197 54.840 -0.090 0.000 0.753 13 L CB -0.992 41.033 42.059 -0.057 0.000 0.890 13 L HN 0.161 nan 8.230 nan 0.000 0.432 14 A N -0.748 122.040 122.820 -0.054 0.000 1.917 14 A HA -0.312 4.008 4.320 -0.000 0.000 0.219 14 A C 2.546 180.103 177.584 -0.045 0.000 1.182 14 A CA 2.425 54.437 52.037 -0.043 0.000 0.633 14 A CB -0.964 18.014 19.000 -0.037 0.000 0.819 14 A HN 0.390 nan 8.150 nan 0.000 0.448 15 K N -0.491 119.877 120.400 -0.054 0.000 2.147 15 K HA -0.001 4.319 4.320 -0.000 0.000 0.205 15 K C 1.820 178.384 176.600 -0.060 0.000 1.049 15 K CA 1.327 57.583 56.287 -0.053 0.000 0.936 15 K CB -0.765 31.701 32.500 -0.056 0.000 0.722 15 K HN 0.644 nan 8.250 nan 0.000 0.446 16 I N -0.139 120.382 120.570 -0.083 0.000 2.233 16 I HA -0.139 4.030 4.170 -0.000 0.000 0.243 16 I C 2.300 178.391 176.117 -0.044 0.000 1.093 16 I CA 1.450 62.699 61.300 -0.084 0.000 1.380 16 I CB -0.256 37.660 38.000 -0.139 0.000 1.067 16 I HN 0.161 nan 8.210 nan 0.000 0.413 17 I N 0.558 121.106 120.570 -0.038 0.000 2.226 17 I HA -0.331 3.839 4.170 -0.000 0.000 0.245 17 I C 2.844 178.952 176.117 -0.016 0.000 1.100 17 I CA 1.204 62.492 61.300 -0.020 0.000 1.374 17 I CB -0.458 37.530 38.000 -0.020 0.000 1.057 17 I HN 0.100 nan 8.210 nan 0.000 0.413 18 K N 1.578 121.965 120.400 -0.021 0.000 2.173 18 K HA -0.266 4.054 4.320 -0.000 0.000 0.207 18 K C 2.309 178.903 176.600 -0.011 0.000 1.046 18 K CA 2.065 58.342 56.287 -0.017 0.000 0.929 18 K CB -0.785 31.703 32.500 -0.020 0.000 0.720 18 K HN 0.569 nan 8.250 nan 0.000 0.453 19 K N -0.610 119.783 120.400 -0.011 0.000 2.305 19 K HA 0.154 4.474 4.320 -0.000 0.000 0.199 19 K C 1.311 177.914 176.600 0.005 0.000 1.047 19 K CA 1.019 57.304 56.287 -0.004 0.000 0.976 19 K CB -1.107 31.389 32.500 -0.007 0.000 0.765 19 K HN 0.612 nan 8.250 nan 0.000 0.474 20 C N -0.589 118.715 119.300 0.008 0.000 2.422 20 C HA 0.696 5.156 4.460 -0.000 0.000 0.364 20 C C 1.908 176.915 174.990 0.027 0.000 1.251 20 C CA 0.104 59.136 59.018 0.023 0.000 2.441 20 C CB 1.702 29.459 27.740 0.028 0.000 2.393 20 C HN 0.633 nan 8.230 nan 0.000 0.606 21 K N -0.285 120.146 120.400 0.050 0.000 2.481 21 K HA 0.183 4.503 4.320 -0.000 0.000 0.210 21 K C 0.402 177.060 176.600 0.097 0.000 1.161 21 K CA 0.380 56.701 56.287 0.057 0.000 1.023 21 K CB 0.123 32.658 32.500 0.059 0.000 0.971 21 K HN 0.860 nan 8.250 nan 0.000 0.577 22 H N 0.385 119.458 119.070 0.006 0.000 2.643 22 H HA 0.344 4.900 4.556 -0.000 0.000 0.229 22 H C -1.817 173.517 175.328 0.010 0.000 1.410 22 H CA -0.338 55.715 56.048 0.008 0.000 1.458 22 H CB 0.397 30.164 29.762 0.010 0.000 1.792 22 H HN -0.030 nan 8.280 nan 0.000 0.563 23 V N 3.543 123.472 119.914 0.025 0.000 2.498 23 V HA 0.255 4.375 4.120 -0.000 0.000 0.279 23 V C 0.459 176.568 176.094 0.025 0.000 1.048 23 V CA -0.517 61.809 62.300 0.043 0.000 0.967 23 V CB 1.641 33.471 31.823 0.010 0.000 0.988 23 V HN 0.280 nan 8.190 nan 0.000 0.473 24 V N 3.778 123.732 119.914 0.067 0.000 2.555 24 V HA 0.790 4.910 4.120 -0.000 0.000 0.302 24 V C 0.287 176.393 176.094 0.020 0.000 1.038 24 V CA -0.601 61.725 62.300 0.044 0.000 0.887 24 V CB 1.812 33.687 31.823 0.087 0.000 0.991 24 V HN 0.990 nan 8.190 nan 0.000 0.434 25 A N 5.054 127.864 122.820 -0.016 0.000 2.304 25 A HA 0.793 5.113 4.320 -0.000 0.000 0.323 25 A C -0.839 176.711 177.584 -0.057 0.000 1.195 25 A CA -0.476 51.541 52.037 -0.033 0.000 0.826 25 A CB 0.809 19.778 19.000 -0.053 0.000 1.184 25 A HN 0.836 nan 8.150 nan 0.000 0.496 26 L N 3.324 124.525 121.223 -0.037 0.000 2.280 26 L HA 0.597 4.937 4.340 -0.000 0.000 0.287 26 L C 0.075 176.907 176.870 -0.063 0.000 1.023 26 L CA -0.185 54.630 54.840 -0.042 0.000 0.819 26 L CB 1.600 43.656 42.059 -0.005 0.000 1.212 26 L HN 0.912 nan 8.230 nan 0.000 0.420 27 T N 0.836 115.341 114.554 -0.082 0.000 2.861 27 T HA 0.808 5.158 4.350 -0.000 0.000 0.287 27 T C -0.113 174.552 174.700 -0.059 0.000 1.003 27 T CA -0.440 61.612 62.100 -0.079 0.000 0.977 27 T CB 2.090 70.937 68.868 -0.034 0.000 0.996 27 T HN 0.612 nan 8.240 nan 0.000 0.448 28 G N 0.593 109.342 108.800 -0.085 0.000 3.262 28 G HA2 0.507 4.467 3.960 -0.000 0.000 0.229 28 G HA3 0.507 4.467 3.960 -0.000 0.000 0.229 28 G C 1.032 175.873 174.900 -0.098 0.000 1.280 28 G CA -0.169 44.882 45.100 -0.081 0.000 0.951 28 G HN 1.057 nan 8.290 nan 0.000 0.589 29 S N -0.849 114.801 115.700 -0.084 0.000 2.419 29 S HA -0.047 4.423 4.470 -0.000 0.000 0.235 29 S C 2.356 176.867 174.600 -0.149 0.000 1.019 29 S CA 1.676 59.804 58.200 -0.121 0.000 0.982 29 S CB -0.670 62.441 63.200 -0.148 0.000 0.789 29 S HN 1.053 nan 8.310 nan 0.000 0.490 30 G N 2.138 110.855 108.800 -0.138 0.000 2.450 30 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.220 30 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.220 30 G C 1.620 176.377 174.900 -0.239 0.000 1.130 30 G CA 1.531 46.545 45.100 -0.143 0.000 0.760 30 G HN 0.748 nan 8.290 nan 0.000 0.557 31 T N -2.728 111.578 114.554 -0.414 0.000 3.055 31 T HA 0.112 4.462 4.350 -0.000 0.000 0.265 31 T C 2.171 176.660 174.700 -0.352 0.000 1.111 31 T CA 1.470 63.059 62.100 -0.852 0.000 1.118 31 T CB 0.096 68.290 68.868 -1.123 0.000 0.909 31 T HN 0.116 nan 8.240 nan 0.000 0.501 32 S N 0.388 115.996 115.700 -0.154 0.000 2.512 32 S HA 0.546 5.016 4.470 -0.000 0.000 0.216 32 S C 2.317 176.892 174.600 -0.042 0.000 1.006 32 S CA 0.128 58.315 58.200 -0.022 0.000 0.915 32 S CB 0.017 63.181 63.200 -0.059 0.000 0.824 32 S HN 0.672 nan 8.310 nan 0.000 0.497 33 A N 2.198 124.971 122.820 -0.078 0.000 1.940 33 A HA -0.144 4.175 4.320 -0.000 0.000 0.219 33 A C 1.705 179.264 177.584 -0.041 0.000 1.176 33 A CA 1.354 53.337 52.037 -0.089 0.000 0.631 33 A CB -0.404 18.546 19.000 -0.084 0.000 0.814 33 A HN 0.511 nan 8.150 nan 0.000 0.446 34 E N -0.020 120.193 120.200 0.021 0.000 2.494 34 E HA 0.071 4.421 4.350 -0.000 0.000 0.193 34 E C 0.641 177.277 176.600 0.060 0.000 1.074 34 E CA 0.317 56.743 56.400 0.044 0.000 0.867 34 E CB 0.095 29.839 29.700 0.075 0.000 0.924 34 E HN 0.484 nan 8.360 nan 0.000 0.502 35 S N 0.777 116.511 115.700 0.055 0.000 2.575 35 S HA 0.081 4.551 4.470 -0.000 0.000 0.237 35 S C 0.203 174.796 174.600 -0.010 0.000 0.975 35 S CA -0.351 57.878 58.200 0.049 0.000 0.960 35 S CB 0.279 63.527 63.200 0.081 0.000 0.822 35 S HN 0.272 nan 8.310 nan 0.000 0.472 36 N N 1.260 119.925 118.700 -0.059 0.000 2.753 36 N HA -0.135 4.605 4.740 -0.000 0.000 0.251 36 N C -0.666 174.662 175.510 -0.303 0.000 1.097 36 N CA 0.575 53.529 53.050 -0.159 0.000 0.786 36 N CB -1.060 37.391 38.487 -0.061 0.000 1.137 36 N HN 0.353 nan 8.380 nan 0.000 0.566 37 I N 2.272 122.707 120.570 -0.224 0.000 2.396 37 I HA 0.173 4.343 4.170 -0.000 0.000 0.289 37 I C -1.458 174.423 176.117 -0.394 0.000 1.056 37 I CA -1.517 59.617 61.300 -0.275 0.000 1.365 37 I CB 0.199 38.096 38.000 -0.172 0.000 1.407 37 I HN -0.127 nan 8.210 nan 0.000 0.509 38 P HA 0.103 nan 4.420 nan 0.000 0.272 38 P C 0.020 176.825 177.300 -0.826 0.000 1.223 38 P CA -0.240 62.529 63.100 -0.551 0.000 0.784 38 P CB 0.674 32.076 31.700 -0.496 0.000 0.923 39 S N 0.629 115.925 115.700 -0.674 0.000 2.641 39 S HA 0.334 4.804 4.470 -0.000 0.000 0.261 39 S C 0.066 174.095 174.600 -0.951 0.000 1.257 39 S CA -0.179 57.570 58.200 -0.750 0.000 0.983 39 S CB -0.064 62.940 63.200 -0.327 0.000 0.990 39 S HN 0.306 nan 8.310 nan 0.000 0.572 40 F N -0.403 119.469 119.950 -0.130 0.000 2.815 40 F HA 0.460 4.987 4.527 -0.000 0.000 0.323 40 F C 1.060 177.069 175.800 0.348 0.000 1.151 40 F CA -0.770 57.176 58.000 -0.090 0.000 1.191 40 F CB 0.090 39.090 39.000 -0.000 0.000 1.069 40 F HN 0.361 nan 8.300 nan 0.000 0.514 41 R N -0.536 120.163 120.500 0.332 0.000 3.066 41 R HA 0.687 5.027 4.340 -0.000 0.000 0.143 41 R C 0.784 177.276 176.300 0.320 0.000 1.187 41 R CA -0.433 55.891 56.100 0.373 0.000 0.722 41 R CB -0.373 30.062 30.300 0.224 0.000 1.366 41 R HN 0.000 nan 8.270 nan 0.000 0.421 42 G N -0.346 108.571 108.800 0.195 0.000 4.433 42 G HA2 0.277 4.237 3.960 -0.000 0.000 0.304 42 G HA3 0.277 4.237 3.960 -0.000 0.000 0.304 42 G C 0.320 175.269 174.900 0.082 0.000 1.254 42 G CA 0.072 45.260 45.100 0.146 0.000 0.999 42 G HN 0.565 nan 8.290 nan 0.000 0.576 43 S N -0.378 115.353 115.700 0.052 0.000 2.710 43 S HA 0.548 5.018 4.470 -0.000 0.000 0.224 43 S C 1.811 176.411 174.600 -0.000 0.000 0.948 43 S CA 0.990 59.201 58.200 0.018 0.000 0.949 43 S CB -0.477 62.719 63.200 -0.007 0.000 0.778 43 S HN 1.642 nan 8.310 nan 0.000 0.498 44 S N 1.537 117.242 115.700 0.009 0.000 1.620 44 S HA -0.259 4.211 4.470 -0.000 0.000 0.239 44 S C 1.088 175.672 174.600 -0.026 0.000 0.823 44 S CA 1.543 59.743 58.200 -0.000 0.000 1.359 44 S CB -2.223 60.977 63.200 0.000 0.000 1.678 44 S HN 1.134 nan 8.310 nan 0.000 0.521 45 N N 1.694 120.361 118.700 -0.055 0.000 2.362 45 N HA 0.358 5.098 4.740 -0.000 0.000 0.211 45 N C 0.094 175.511 175.510 -0.155 0.000 1.170 45 N CA 0.960 53.950 53.050 -0.099 0.000 0.828 45 N CB 0.131 38.550 38.487 -0.115 0.000 1.034 45 N HN 0.832 nan 8.380 nan 0.000 0.475 46 S N 0.114 115.744 115.700 -0.117 0.000 2.601 46 S HA 0.261 4.731 4.470 -0.000 0.000 0.271 46 S C 1.138 175.609 174.600 -0.215 0.000 1.305 46 S CA -0.798 57.295 58.200 -0.177 0.000 1.022 46 S CB 0.595 63.774 63.200 -0.035 0.000 0.940 46 S HN 0.315 nan 8.310 nan 0.000 0.525 47 I N 3.184 123.501 120.570 -0.422 0.000 2.756 47 I HA -0.021 4.148 4.170 -0.000 0.000 0.262 47 I C 0.594 176.590 176.117 -0.201 0.000 1.225 47 I CA 0.862 61.931 61.300 -0.385 0.000 1.472 47 I CB 0.031 37.674 38.000 -0.596 0.000 1.094 47 I HN 0.798 nan 8.210 nan 0.000 0.454 48 W N -0.085 121.289 121.300 0.123 0.000 3.180 48 W HA 0.042 4.703 4.660 0.001 0.000 0.254 48 W C 2.403 178.950 176.519 0.047 0.000 1.318 48 W CA -0.376 57.034 57.345 0.109 0.000 1.608 48 W CB -0.187 29.336 29.460 0.105 0.000 1.124 48 W HN -0.008 nan 8.180 nan 0.000 0.694 49 S N 0.789 116.591 115.700 0.170 0.000 2.356 49 S HA -0.175 4.295 4.470 -0.000 0.000 0.223 49 S C 1.796 176.411 174.600 0.025 0.000 1.032 49 S CA 1.255 59.502 58.200 0.079 0.000 1.005 49 S CB -0.150 63.067 63.200 0.028 0.000 0.867 49 S HN 0.304 nan 8.310 nan 0.000 0.449 50 K N -0.793 119.598 120.400 -0.016 0.000 2.166 50 K HA 0.108 4.428 4.320 -0.000 0.000 0.201 50 K C -0.397 175.915 176.600 -0.479 0.000 1.052 50 K CA 0.676 56.799 56.287 -0.273 0.000 0.969 50 K CB 0.185 32.455 32.500 -0.384 0.000 0.761 50 K HN 0.347 nan 8.250 nan 0.000 0.459 51 Y N 0.135 120.436 120.300 0.003 0.000 2.485 51 Y HA 0.171 4.721 4.550 -0.001 0.000 0.345 51 Y C -0.316 175.663 175.900 0.131 0.000 0.998 51 Y CA -1.642 56.380 58.100 -0.130 0.000 1.059 51 Y CB 1.220 39.502 38.460 -0.297 0.000 1.234 51 Y HN -0.135 nan 8.280 nan 0.000 0.461 52 D N 3.475 123.993 120.400 0.197 0.000 2.339 52 D HA 0.157 4.797 4.640 -0.000 0.000 0.256 52 D C -1.941 174.429 176.300 0.117 0.000 1.214 52 D CA -2.171 51.930 54.000 0.169 0.000 0.877 52 D CB 1.648 42.549 40.800 0.168 0.000 1.111 52 D HN 0.226 nan 8.370 nan 0.000 0.478 53 P HA -0.105 nan 4.420 nan 0.000 0.221 53 P C 1.402 178.482 177.300 -0.368 0.000 1.150 53 P CA 0.380 63.033 63.100 -0.745 0.000 0.800 53 P CB 0.234 31.109 31.700 -1.376 0.000 0.787 54 R N -0.293 120.074 120.500 -0.221 0.000 2.096 54 R HA -0.098 4.242 4.340 -0.000 0.000 0.235 54 R C 2.128 178.404 176.300 -0.040 0.000 1.127 54 R CA 1.736 57.772 56.100 -0.107 0.000 0.968 54 R CB -1.903 28.371 30.300 -0.044 0.000 0.861 54 R HN 0.280 nan 8.270 nan 0.000 0.440 55 I N -2.260 118.310 120.570 0.001 0.000 3.172 55 I HA 0.384 4.554 4.170 -0.000 0.000 0.278 55 I C 2.133 178.192 176.117 -0.096 0.000 1.174 55 I CA 0.721 61.985 61.300 -0.060 0.000 1.445 55 I CB -0.640 37.289 38.000 -0.119 0.000 1.175 55 I HN 0.447 nan 8.210 nan 0.000 0.447 56 Y N 0.848 121.148 120.300 0.001 0.000 2.510 56 Y HA 0.401 4.951 4.550 -0.000 0.000 0.273 56 Y C 2.306 178.231 175.900 0.041 0.000 1.119 56 Y CA 0.840 58.978 58.100 0.064 0.000 1.286 56 Y CB 0.588 39.161 38.460 0.188 0.000 1.061 56 Y HN 0.354 nan 8.280 nan 0.000 0.542 57 G N -0.790 108.075 108.800 0.109 0.000 3.441 57 G HA2 0.116 4.076 3.960 -0.000 0.000 0.263 57 G HA3 0.116 4.076 3.960 -0.000 0.000 0.263 57 G C 0.061 174.933 174.900 -0.046 0.000 1.014 57 G CA 0.163 45.327 45.100 0.107 0.000 0.833 57 G HN 0.169 nan 8.290 nan 0.000 0.514 58 T N -1.280 113.113 114.554 -0.269 0.000 2.918 58 T HA 0.483 4.833 4.350 -0.000 0.000 0.286 58 T C 1.444 175.716 174.700 -0.713 0.000 1.026 58 T CA -0.693 61.019 62.100 -0.647 0.000 1.031 58 T CB 1.855 70.043 68.868 -1.133 0.000 1.046 58 T HN -0.088 nan 8.240 nan 0.000 0.479 59 I N -0.526 119.535 120.570 -0.848 0.000 2.226 59 I HA 0.027 4.197 4.170 -0.000 0.000 0.245 59 I C 2.208 177.929 176.117 -0.659 0.000 1.100 59 I CA 0.764 61.613 61.300 -0.752 0.000 1.374 59 I CB -1.139 36.511 38.000 -0.583 0.000 1.057 59 I HN 0.909 nan 8.210 nan 0.000 0.413 60 W N 1.481 122.723 121.300 -0.096 0.000 2.402 60 W HA 0.238 4.898 4.660 0.000 0.000 0.286 60 W C 2.268 178.859 176.519 0.120 0.000 1.221 60 W CA 0.574 57.996 57.345 0.128 0.000 1.257 60 W CB -1.701 27.863 29.460 0.174 0.000 1.120 60 W HN 0.030 nan 8.180 nan 0.000 0.551 61 G N 0.437 109.164 108.800 -0.123 0.000 2.422 61 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.218 61 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.218 61 G C 1.356 176.288 174.900 0.054 0.000 1.140 61 G CA 0.928 46.039 45.100 0.018 0.000 0.775 61 G HN 0.358 nan 8.290 nan 0.000 0.545 62 F N 0.035 119.850 119.950 -0.225 0.000 2.187 62 F HA 0.105 4.632 4.527 -0.000 0.000 0.295 62 F C 2.371 178.157 175.800 -0.023 0.000 1.091 62 F CA 0.881 58.754 58.000 -0.212 0.000 1.308 62 F CB -0.210 38.515 39.000 -0.458 0.000 1.030 62 F HN 0.225 nan 8.300 nan 0.000 0.487 63 W N 0.679 122.036 121.300 0.095 0.000 2.342 63 W HA -0.198 4.462 4.660 0.000 0.000 0.297 63 W C 2.594 179.028 176.519 -0.142 0.000 1.213 63 W CA 1.293 58.639 57.345 0.002 0.000 1.251 63 W CB -0.536 28.999 29.460 0.125 0.000 1.136 63 W HN 0.004 nan 8.180 nan 0.000 0.526 64 K N -0.593 119.881 120.400 0.123 0.000 2.166 64 K HA 0.020 4.340 4.320 -0.000 0.000 0.201 64 K C 0.066 176.335 176.600 -0.553 0.000 1.052 64 K CA 0.730 56.914 56.287 -0.171 0.000 0.969 64 K CB -0.739 31.742 32.500 -0.031 0.000 0.761 64 K HN 0.316 nan 8.250 nan 0.000 0.459 65 Y N -0.239 119.989 120.300 -0.121 0.000 2.490 65 Y HA 0.276 4.825 4.550 -0.000 0.000 0.346 65 Y C -2.206 173.540 175.900 -0.256 0.000 1.023 65 Y CA -2.658 55.344 58.100 -0.163 0.000 1.142 65 Y CB 1.581 39.953 38.460 -0.147 0.000 1.126 65 Y HN 0.080 nan 8.280 nan 0.000 0.647 66 P HA -0.142 nan 4.420 nan 0.000 0.223 66 P C 0.645 177.944 177.300 -0.001 0.000 1.144 66 P CA 1.364 64.091 63.100 -0.621 0.000 0.783 66 P CB 0.406 31.635 31.700 -0.785 0.000 0.771 67 E N -0.478 119.754 120.200 0.053 0.000 2.204 67 E HA -0.117 4.233 4.350 -0.000 0.000 0.194 67 E C 1.868 178.585 176.600 0.195 0.000 0.989 67 E CA 0.870 57.372 56.400 0.171 0.000 0.824 67 E CB -1.017 28.732 29.700 0.081 0.000 0.756 67 E HN 0.070 nan 8.360 nan 0.000 0.477 68 K N 0.623 121.056 120.400 0.054 0.000 2.057 68 K HA 0.044 4.364 4.320 -0.000 0.000 0.206 68 K C 2.104 178.770 176.600 0.110 0.000 1.050 68 K CA 1.057 57.307 56.287 -0.062 0.000 0.935 68 K CB -0.712 31.433 32.500 -0.591 0.000 0.715 68 K HN 0.328 nan 8.250 nan 0.000 0.439 69 I N -1.044 119.561 120.570 0.057 0.000 2.614 69 I HA -0.176 3.994 4.170 -0.000 0.000 0.258 69 I C 1.617 177.663 176.117 -0.117 0.000 1.189 69 I CA 1.441 62.716 61.300 -0.042 0.000 1.462 69 I CB -0.061 37.837 38.000 -0.169 0.000 1.092 69 I HN 0.389 nan 8.210 nan 0.000 0.442 70 W N 1.248 122.593 121.300 0.075 0.000 2.476 70 W HA -0.073 4.586 4.660 -0.001 0.000 0.281 70 W C 2.403 178.948 176.519 0.044 0.000 1.230 70 W CA 0.378 57.750 57.345 0.045 0.000 1.287 70 W CB -0.118 29.360 29.460 0.030 0.000 1.108 70 W HN 0.072 nan 8.180 nan 0.000 0.567 71 E N 0.210 120.579 120.200 0.281 0.000 2.077 71 E HA -0.217 4.133 4.350 -0.000 0.000 0.193 71 E C 2.070 178.754 176.600 0.141 0.000 0.989 71 E CA 1.739 58.280 56.400 0.235 0.000 0.800 71 E CB -0.551 29.337 29.700 0.315 0.000 0.746 71 E HN 0.068 nan 8.360 nan 0.000 0.452 72 V N 1.599 121.515 119.914 0.004 0.000 2.233 72 V HA -0.295 3.825 4.120 -0.000 0.000 0.247 72 V C 2.312 178.345 176.094 -0.103 0.000 1.050 72 V CA 1.836 63.967 62.300 -0.282 0.000 1.010 72 V CB -0.464 31.132 31.823 -0.378 0.000 0.637 72 V HN 0.254 nan 8.190 nan 0.000 0.444 73 I N -0.442 120.093 120.570 -0.059 0.000 2.208 73 I HA -0.241 3.929 4.170 -0.000 0.000 0.245 73 I C 2.793 178.953 176.117 0.070 0.000 1.097 73 I CA 1.673 62.958 61.300 -0.026 0.000 1.363 73 I CB -0.518 37.445 38.000 -0.061 0.000 1.051 73 I HN 0.242 nan 8.210 nan 0.000 0.413 74 R N 1.140 121.725 120.500 0.140 0.000 2.081 74 R HA -0.201 4.139 4.340 -0.000 0.000 0.235 74 R C 1.675 178.047 176.300 0.120 0.000 1.131 74 R CA 2.193 58.384 56.100 0.151 0.000 0.960 74 R CB -0.420 29.983 30.300 0.172 0.000 0.856 74 R HN 0.322 nan 8.270 nan 0.000 0.436 75 D N 0.609 121.084 120.400 0.125 0.000 2.097 75 D HA -0.118 4.522 4.640 -0.000 0.000 0.197 75 D C 2.076 178.456 176.300 0.134 0.000 0.984 75 D CA 1.260 55.340 54.000 0.133 0.000 0.826 75 D CB -0.299 40.625 40.800 0.207 0.000 0.973 75 D HN 0.299 nan 8.370 nan 0.000 0.460 76 I N 0.951 121.613 120.570 0.153 0.000 2.127 76 I HA -0.271 3.898 4.170 -0.000 0.000 0.241 76 I C 2.313 178.536 176.117 0.177 0.000 1.075 76 I CA 0.976 62.407 61.300 0.218 0.000 1.334 76 I CB -0.246 37.828 38.000 0.123 0.000 1.040 76 I HN -0.087 nan 8.210 nan 0.000 0.405 77 S N 0.373 116.138 115.700 0.108 0.000 2.374 77 S HA -0.184 4.285 4.470 -0.000 0.000 0.227 77 S C 2.130 176.787 174.600 0.095 0.000 1.037 77 S CA 1.912 60.168 58.200 0.094 0.000 1.024 77 S CB -0.234 63.013 63.200 0.079 0.000 0.861 77 S HN 0.408 nan 8.310 nan 0.000 0.456 78 S N 0.972 116.721 115.700 0.082 0.000 2.439 78 S HA 0.042 4.512 4.470 -0.000 0.000 0.224 78 S C 0.977 175.583 174.600 0.010 0.000 1.029 78 S CA 0.618 58.849 58.200 0.053 0.000 0.946 78 S CB -0.097 63.134 63.200 0.052 0.000 0.797 78 S HN 0.427 nan 8.310 nan 0.000 0.504 79 D N -0.384 119.998 120.400 -0.030 0.000 2.369 79 D HA 0.224 4.863 4.640 -0.000 0.000 0.211 79 D C -0.602 175.472 176.300 -0.376 0.000 1.077 79 D CA 0.247 54.126 54.000 -0.202 0.000 0.842 79 D CB 0.282 40.909 40.800 -0.288 0.000 0.947 79 D HN 0.365 nan 8.370 nan 0.000 0.509 80 Y N 0.357 120.669 120.300 0.021 0.000 2.462 80 Y HA 0.426 4.975 4.550 -0.001 0.000 0.346 80 Y C 0.768 176.676 175.900 0.014 0.000 0.976 80 Y CA -1.009 57.098 58.100 0.012 0.000 1.044 80 Y CB 1.457 39.918 38.460 0.002 0.000 1.230 80 Y HN -0.217 nan 8.280 nan 0.000 0.455 81 E N 4.454 124.767 120.200 0.188 0.000 1.775 81 E HA 0.301 4.651 4.350 -0.000 0.000 0.266 81 E C -0.624 176.036 176.600 0.099 0.000 1.191 81 E CA -0.181 56.284 56.400 0.109 0.000 1.048 81 E CB -0.765 28.983 29.700 0.081 0.000 1.081 81 E HN 0.579 nan 8.360 nan 0.000 0.434 82 I N 2.929 123.555 120.570 0.093 0.000 2.322 82 I HA 0.274 4.444 4.170 -0.000 0.000 0.292 82 I C 0.137 176.280 176.117 0.044 0.000 1.060 82 I CA -0.239 61.100 61.300 0.065 0.000 1.309 82 I CB 0.776 38.818 38.000 0.070 0.000 1.415 82 I HN 0.449 nan 8.210 nan 0.000 0.492 83 E N 5.724 125.943 120.200 0.032 0.000 2.408 83 E HA 0.486 4.836 4.350 -0.000 0.000 0.275 83 E C -0.484 176.121 176.600 0.009 0.000 0.935 83 E CA -0.972 55.437 56.400 0.015 0.000 0.775 83 E CB 2.827 32.542 29.700 0.025 0.000 1.277 83 E HN 0.365 nan 8.360 nan 0.000 0.455 84 I N 2.338 122.896 120.570 -0.021 0.000 2.880 84 I HA -0.171 3.998 4.170 -0.000 0.000 0.296 84 I C 0.757 176.954 176.117 0.133 0.000 1.220 84 I CA 0.542 61.843 61.300 0.002 0.000 1.435 84 I CB -0.006 37.981 38.000 -0.020 0.000 1.339 84 I HN 0.475 nan 8.210 nan 0.000 0.583 85 N N 3.837 122.735 118.700 0.329 0.000 2.592 85 N HA 0.261 5.001 4.740 -0.000 0.000 0.292 85 N C 0.216 175.763 175.510 0.061 0.000 1.260 85 N CA -0.797 52.356 53.050 0.171 0.000 0.910 85 N CB 0.311 38.894 38.487 0.159 0.000 1.257 85 N HN 0.329 nan 8.380 nan 0.000 0.569 86 N N -0.833 117.830 118.700 -0.060 0.000 2.223 86 N HA -0.081 4.659 4.740 -0.000 0.000 0.185 86 N C 1.606 176.934 175.510 -0.303 0.000 1.016 86 N CA 1.486 54.456 53.050 -0.134 0.000 0.863 86 N CB -0.833 37.577 38.487 -0.128 0.000 0.983 86 N HN 0.813 nan 8.380 nan 0.000 0.429 87 G N 0.393 108.815 108.800 -0.630 0.000 2.440 87 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.218 87 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.218 87 G C 1.227 175.582 174.900 -0.909 0.000 1.154 87 G CA 0.936 45.144 45.100 -1.485 0.000 0.767 87 G HN 0.457 nan 8.290 nan 0.000 0.552 88 H N -0.578 118.370 119.070 -0.204 0.000 2.389 88 H HA 0.021 4.576 4.556 -0.001 0.000 0.299 88 H C 2.718 178.058 175.328 0.021 0.000 1.081 88 H CA 0.992 57.109 56.048 0.114 0.000 1.345 88 H CB 0.064 29.909 29.762 0.138 0.000 1.393 88 H HN 0.232 nan 8.280 nan 0.000 0.520 89 V N 0.776 120.731 119.914 0.068 0.000 2.358 89 V HA -0.253 3.867 4.120 -0.000 0.000 0.246 89 V C 2.603 178.684 176.094 -0.021 0.000 1.047 89 V CA 1.473 63.785 62.300 0.020 0.000 1.035 89 V CB -0.959 30.861 31.823 -0.006 0.000 0.658 89 V HN 0.576 nan 8.190 nan 0.000 0.452 90 A N 0.087 122.851 122.820 -0.094 0.000 1.873 90 A HA -0.226 4.094 4.320 -0.000 0.000 0.218 90 A C 2.249 179.804 177.584 -0.049 0.000 1.193 90 A CA 2.165 54.139 52.037 -0.106 0.000 0.629 90 A CB -0.697 18.180 19.000 -0.206 0.000 0.826 90 A HN 0.473 nan 8.150 nan 0.000 0.447 91 L N -0.715 120.499 121.223 -0.015 0.000 2.012 91 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 91 L C 2.977 179.877 176.870 0.050 0.000 1.073 91 L CA 1.741 56.615 54.840 0.057 0.000 0.748 91 L CB -0.612 41.550 42.059 0.172 0.000 0.891 91 L HN 0.562 nan 8.230 nan 0.000 0.431 92 S N -0.497 115.243 115.700 0.068 0.000 2.374 92 S HA -0.231 4.238 4.470 -0.000 0.000 0.227 92 S C 2.074 176.684 174.600 0.017 0.000 1.037 92 S CA 2.249 60.478 58.200 0.048 0.000 1.024 92 S CB -0.337 62.896 63.200 0.054 0.000 0.861 92 S HN 0.668 nan 8.310 nan 0.000 0.456 93 T N 0.046 114.603 114.554 0.005 0.000 2.904 93 T HA 0.110 4.460 4.350 -0.000 0.000 0.267 93 T C 1.887 176.580 174.700 -0.011 0.000 1.059 93 T CA 0.995 63.090 62.100 -0.007 0.000 1.137 93 T CB -0.577 68.282 68.868 -0.016 0.000 0.879 93 T HN 0.400 nan 8.240 nan 0.000 0.467 94 L N 0.815 122.032 121.223 -0.011 0.000 2.131 94 L HA -0.025 4.315 4.340 -0.000 0.000 0.210 94 L C 2.973 179.833 176.870 -0.016 0.000 1.092 94 L CA 1.923 56.755 54.840 -0.014 0.000 0.759 94 L CB -0.529 41.524 42.059 -0.011 0.000 0.903 94 L HN 0.456 nan 8.230 nan 0.000 0.435 95 E N -0.120 120.073 120.200 -0.012 0.000 2.107 95 E HA -0.159 4.191 4.350 -0.000 0.000 0.191 95 E C 2.136 178.724 176.600 -0.020 0.000 0.982 95 E CA 1.247 57.635 56.400 -0.021 0.000 0.809 95 E CB 0.187 29.879 29.700 -0.014 0.000 0.756 95 E HN 0.349 nan 8.360 nan 0.000 0.459 96 S N 0.783 116.475 115.700 -0.013 0.000 2.383 96 S HA -0.071 4.398 4.470 -0.000 0.000 0.227 96 S C 1.822 176.413 174.600 -0.015 0.000 1.026 96 S CA 0.745 58.937 58.200 -0.013 0.000 0.981 96 S CB -0.142 63.052 63.200 -0.010 0.000 0.818 96 S HN 0.308 nan 8.310 nan 0.000 0.472 97 L N 0.818 122.031 121.223 -0.016 0.000 2.551 97 L HA 0.113 4.453 4.340 -0.000 0.000 0.228 97 L C 1.726 178.585 176.870 -0.018 0.000 1.153 97 L CA 0.545 55.375 54.840 -0.016 0.000 0.851 97 L CB -0.668 41.381 42.059 -0.017 0.000 0.959 97 L HN 0.561 nan 8.230 nan 0.000 0.451 98 G N -2.509 106.277 108.800 -0.023 0.000 2.131 98 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.223 98 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.223 98 G C 0.401 175.280 174.900 -0.036 0.000 0.990 98 G CA 0.424 45.507 45.100 -0.029 0.000 0.671 98 G HN 0.327 nan 8.290 nan 0.000 0.521 99 Y N -1.079 119.200 120.300 -0.036 0.000 2.314 99 Y HA 0.717 5.267 4.550 -0.000 0.000 0.294 99 Y C 1.500 177.364 175.900 -0.060 0.000 1.139 99 Y CA 0.936 59.014 58.100 -0.036 0.000 1.162 99 Y CB 0.093 38.540 38.460 -0.021 0.000 1.121 99 Y HN 0.727 nan 8.280 nan 0.000 0.529 100 L N 2.347 123.536 121.223 -0.056 0.000 2.278 100 L HA 0.332 4.672 4.340 -0.000 0.000 0.287 100 L C 0.675 177.481 176.870 -0.107 0.000 1.072 100 L CA -0.507 54.293 54.840 -0.067 0.000 0.819 100 L CB 1.196 43.235 42.059 -0.034 0.000 1.176 100 L HN 0.242 nan 8.230 nan 0.000 0.435 101 K N 3.344 123.637 120.400 -0.178 0.000 2.287 101 K HA 0.408 4.728 4.320 -0.000 0.000 0.199 101 K C 0.522 177.042 176.600 -0.133 0.000 1.061 101 K CA 0.811 56.954 56.287 -0.241 0.000 0.976 101 K CB 0.300 32.428 32.500 -0.620 0.000 0.898 101 K HN 0.717 nan 8.250 nan 0.000 0.492 102 S N 0.384 116.031 115.700 -0.088 0.000 2.588 102 S HA 0.632 5.102 4.470 -0.000 0.000 0.275 102 S C -0.974 173.594 174.600 -0.054 0.000 1.130 102 S CA -0.702 57.472 58.200 -0.043 0.000 0.855 102 S CB 1.967 65.167 63.200 0.001 0.000 1.116 102 S HN -0.150 nan 8.310 nan 0.000 0.472 103 V N 2.399 122.269 119.914 -0.073 0.000 2.443 103 V HA 0.496 4.616 4.120 -0.000 0.000 0.293 103 V C -0.589 175.443 176.094 -0.104 0.000 1.021 103 V CA -0.732 61.486 62.300 -0.136 0.000 0.848 103 V CB 1.199 32.859 31.823 -0.271 0.000 0.998 103 V HN 0.693 nan 8.190 nan 0.000 0.424 104 V N 4.050 123.915 119.914 -0.082 0.000 2.385 104 V HA 0.484 4.604 4.120 -0.000 0.000 0.269 104 V C 0.459 176.510 176.094 -0.073 0.000 1.043 104 V CA 0.105 62.371 62.300 -0.057 0.000 0.906 104 V CB 1.413 33.215 31.823 -0.034 0.000 0.995 104 V HN 0.919 nan 8.190 nan 0.000 0.467 105 T N 3.398 117.924 114.554 -0.048 0.000 2.912 105 T HA 0.363 4.712 4.350 -0.000 0.000 0.288 105 T C 0.431 175.083 174.700 -0.080 0.000 1.030 105 T CA -0.390 61.694 62.100 -0.026 0.000 1.020 105 T CB 1.954 70.886 68.868 0.106 0.000 1.056 105 T HN 0.743 nan 8.240 nan 0.000 0.480 106 Q N 1.292 121.002 119.800 -0.151 0.000 2.319 106 Q HA 0.209 4.549 4.340 -0.000 0.000 0.209 106 Q C -0.019 175.854 176.000 -0.212 0.000 0.884 106 Q CA -0.226 55.344 55.803 -0.388 0.000 0.938 106 Q CB 0.395 28.797 28.738 -0.559 0.000 1.098 106 Q HN 0.494 nan 8.270 nan 0.000 0.517 107 N N 0.859 119.531 118.700 -0.045 0.000 2.525 107 N HA 0.008 4.748 4.740 -0.000 0.000 0.271 107 N C 0.577 176.111 175.510 0.041 0.000 1.194 107 N CA 0.126 53.193 53.050 0.029 0.000 0.964 107 N CB 1.701 40.206 38.487 0.029 0.000 1.126 107 N HN -0.030 nan 8.380 nan 0.000 0.452 108 V N -1.877 118.065 119.914 0.047 0.000 3.376 108 V HA 0.169 4.289 4.120 -0.000 0.000 0.313 108 V C 0.532 176.634 176.094 0.014 0.000 1.393 108 V CA 0.049 62.351 62.300 0.003 0.000 1.125 108 V CB -0.365 31.404 31.823 -0.090 0.000 1.037 108 V HN 0.527 nan 8.190 nan 0.000 0.440 109 D N 0.342 120.778 120.400 0.061 0.000 2.360 109 D HA 0.239 4.879 4.640 -0.000 0.000 0.210 109 D C 1.724 178.193 176.300 0.282 0.000 1.047 109 D CA 0.662 54.723 54.000 0.101 0.000 0.854 109 D CB -0.046 40.779 40.800 0.041 0.000 0.936 109 D HN 0.702 nan 8.370 nan 0.000 0.514 110 G N 0.700 109.633 108.800 0.222 0.000 2.258 110 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.274 110 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.274 110 G C 0.836 175.731 174.900 -0.008 0.000 1.021 110 G CA 0.791 45.984 45.100 0.155 0.000 0.798 110 G HN 0.429 nan 8.290 nan 0.000 0.507 111 L N -1.059 120.097 121.223 -0.112 0.000 2.131 111 L HA 0.014 4.354 4.340 -0.000 0.000 0.206 111 L C 2.761 179.463 176.870 -0.281 0.000 1.087 111 L CA 1.136 55.791 54.840 -0.309 0.000 0.767 111 L CB -0.461 41.252 42.059 -0.578 0.000 0.917 111 L HN 0.327 nan 8.230 nan 0.000 0.441 112 H N 0.538 119.598 119.070 -0.017 0.000 2.289 112 H HA -0.216 4.340 4.556 -0.000 0.000 0.296 112 H C 2.186 177.525 175.328 0.018 0.000 1.091 112 H CA 1.939 58.037 56.048 0.082 0.000 1.274 112 H CB -0.266 29.556 29.762 0.101 0.000 1.364 112 H HN 0.361 nan 8.280 nan 0.000 0.490 113 E N 0.696 120.961 120.200 0.108 0.000 2.058 113 E HA -0.128 4.222 4.350 -0.000 0.000 0.194 113 E C 2.451 179.037 176.600 -0.024 0.000 0.997 113 E CA 1.215 57.630 56.400 0.025 0.000 0.801 113 E CB -0.282 29.408 29.700 -0.017 0.000 0.746 113 E HN 0.464 nan 8.360 nan 0.000 0.450 114 A N 0.593 123.371 122.820 -0.070 0.000 2.019 114 A HA -0.182 4.138 4.320 -0.000 0.000 0.219 114 A C 2.469 180.019 177.584 -0.056 0.000 1.164 114 A CA 1.961 53.942 52.037 -0.093 0.000 0.644 114 A CB -1.089 17.830 19.000 -0.135 0.000 0.805 114 A HN 0.349 nan 8.150 nan 0.000 0.449 115 S N -1.574 114.111 115.700 -0.026 0.000 2.447 115 S HA 0.302 4.772 4.470 -0.000 0.000 0.233 115 S C 1.762 176.384 174.600 0.036 0.000 1.006 115 S CA 1.567 59.787 58.200 0.034 0.000 0.957 115 S CB -0.457 62.829 63.200 0.144 0.000 0.773 115 S HN 1.993 nan 8.310 nan 0.000 0.507 116 G N 0.206 109.021 108.800 0.025 0.000 2.138 116 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.193 116 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.193 116 G C -0.197 174.718 174.900 0.025 0.000 0.998 116 G CA -0.066 45.043 45.100 0.015 0.000 0.668 116 G HN 0.600 nan 8.290 nan 0.000 0.516 117 N N -0.003 118.726 118.700 0.048 0.000 2.525 117 N HA 0.491 5.230 4.740 -0.000 0.000 0.271 117 N C 1.411 176.932 175.510 0.018 0.000 1.194 117 N CA 0.605 53.678 53.050 0.039 0.000 0.964 117 N CB 0.832 39.357 38.487 0.063 0.000 1.126 117 N HN 0.115 nan 8.380 nan 0.000 0.452 118 T N -0.175 114.381 114.554 0.003 0.000 3.033 118 T HA 0.078 4.428 4.350 -0.000 0.000 0.248 118 T C 0.780 175.477 174.700 -0.004 0.000 1.040 118 T CA 0.725 62.822 62.100 -0.004 0.000 1.133 118 T CB 0.139 69.001 68.868 -0.010 0.000 0.895 118 T HN 0.558 nan 8.240 nan 0.000 0.465 119 K N 1.789 122.184 120.400 -0.008 0.000 2.530 119 K HA 0.669 4.988 4.320 -0.000 0.000 0.230 119 K C -0.891 175.703 176.600 -0.009 0.000 1.002 119 K CA -0.626 55.657 56.287 -0.007 0.000 1.014 119 K CB 0.697 33.191 32.500 -0.010 0.000 1.286 119 K HN 0.154 nan 8.250 nan 0.000 0.480 120 V N 3.593 123.508 119.914 0.002 0.000 2.378 120 V HA 0.500 4.620 4.120 -0.000 0.000 0.288 120 V C -0.267 175.833 176.094 0.010 0.000 1.016 120 V CA -0.841 61.462 62.300 0.006 0.000 0.840 120 V CB 1.149 32.998 31.823 0.043 0.000 0.994 120 V HN 0.768 nan 8.190 nan 0.000 0.431 121 I N 3.533 124.103 120.570 -0.001 0.000 2.315 121 I HA 0.309 4.478 4.170 -0.000 0.000 0.291 121 I C 0.408 176.530 176.117 0.007 0.000 1.006 121 I CA 0.204 61.505 61.300 0.002 0.000 1.265 121 I CB 1.592 39.588 38.000 -0.006 0.000 1.387 121 I HN 0.495 nan 8.210 nan 0.000 0.475 122 S N 6.959 122.670 115.700 0.019 0.000 2.543 122 S HA 0.324 4.794 4.470 -0.000 0.000 0.299 122 S C 1.320 175.938 174.600 0.029 0.000 1.125 122 S CA -0.602 57.615 58.200 0.028 0.000 1.098 122 S CB 0.458 63.684 63.200 0.043 0.000 1.063 122 S HN 0.520 nan 8.310 nan 0.000 0.493 123 L N 1.772 123.009 121.223 0.023 0.000 2.042 123 L HA -0.151 4.189 4.340 -0.000 0.000 0.210 123 L C 1.400 178.390 176.870 0.199 0.000 1.076 123 L CA 1.412 56.297 54.840 0.075 0.000 0.749 123 L CB -0.367 41.716 42.059 0.040 0.000 0.893 123 L HN 0.736 nan 8.230 nan 0.000 0.432 124 H N -0.801 118.230 119.070 -0.065 0.000 2.488 124 H HA 0.254 4.810 4.556 -0.000 0.000 0.294 124 H C 1.139 176.397 175.328 -0.118 0.000 1.088 124 H CA -0.114 55.868 56.048 -0.110 0.000 1.086 124 H CB 0.257 29.939 29.762 -0.133 0.000 1.569 124 H HN 0.424 nan 8.280 nan 0.000 0.548 125 G N 1.958 110.776 108.800 0.031 0.000 2.562 125 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.250 125 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.250 125 G C -0.537 174.361 174.900 -0.002 0.000 1.269 125 G CA -0.104 44.988 45.100 -0.013 0.000 0.919 125 G HN 0.516 nan 8.290 nan 0.000 0.574 126 N N -1.599 117.086 118.700 -0.025 0.000 2.516 126 N HA 0.268 5.008 4.740 -0.000 0.000 0.268 126 N C 0.246 175.719 175.510 -0.061 0.000 1.096 126 N CA 0.133 53.192 53.050 0.016 0.000 0.954 126 N CB 1.702 40.248 38.487 0.099 0.000 1.676 126 N HN 0.956 nan 8.380 nan 0.000 0.490 127 V N 3.091 122.896 119.914 -0.183 0.000 3.510 127 V HA 0.147 4.267 4.120 -0.000 0.000 0.270 127 V C 0.491 176.331 176.094 -0.424 0.000 1.201 127 V CA 0.900 62.975 62.300 -0.376 0.000 1.166 127 V CB -0.847 30.668 31.823 -0.514 0.000 0.825 127 V HN 0.558 nan 8.190 nan 0.000 0.484 128 F N 0.310 120.253 119.950 -0.011 0.000 2.641 128 F HA 0.423 4.949 4.527 -0.001 0.000 0.302 128 F C 0.871 176.655 175.800 -0.026 0.000 1.098 128 F CA -0.282 57.709 58.000 -0.015 0.000 1.318 128 F CB 0.312 39.297 39.000 -0.026 0.000 1.035 128 F HN 0.169 nan 8.300 nan 0.000 0.551 129 E N 0.374 120.636 120.200 0.104 0.000 2.266 129 E HA 0.763 5.113 4.350 -0.000 0.000 0.268 129 E C -0.855 175.796 176.600 0.086 0.000 0.879 129 E CA -0.861 55.580 56.400 0.069 0.000 0.762 129 E CB 2.380 32.118 29.700 0.064 0.000 1.199 129 E HN 0.071 nan 8.360 nan 0.000 0.422 130 A N 1.775 124.658 122.820 0.105 0.000 2.423 130 A HA 0.800 5.120 4.320 -0.000 0.000 0.304 130 A C -1.229 176.540 177.584 0.308 0.000 1.104 130 A CA -0.602 51.583 52.037 0.246 0.000 0.757 130 A CB 1.609 20.835 19.000 0.377 0.000 1.313 130 A HN 0.314 nan 8.150 nan 0.000 0.423 131 V N 0.297 120.501 119.914 0.484 0.000 2.623 131 V HA 0.305 4.424 4.120 -0.000 0.000 0.304 131 V C -0.076 176.291 176.094 0.456 0.000 1.054 131 V CA -0.836 61.728 62.300 0.440 0.000 0.882 131 V CB 1.301 33.258 31.823 0.222 0.000 1.002 131 V HN 1.157 nan 8.190 nan 0.000 0.424 132 C N 4.923 124.375 119.300 0.252 0.000 2.648 132 C HA 0.141 4.601 4.460 -0.000 0.000 0.419 132 C C 1.870 176.886 174.990 0.043 0.000 1.352 132 C CA -0.001 58.939 59.018 -0.131 0.000 1.816 132 C CB -0.825 26.729 27.740 -0.310 0.000 2.598 132 C HN 1.052 nan 8.230 nan 0.000 0.598 133 C N 3.811 123.162 119.300 0.084 0.000 2.539 133 C HA 0.064 4.524 4.460 -0.000 0.000 0.271 133 C C 2.300 177.335 174.990 0.076 0.000 1.412 133 C CA 1.046 60.163 59.018 0.166 0.000 1.729 133 C CB -2.291 25.640 27.740 0.318 0.000 1.739 133 C HN 1.057 nan 8.230 nan 0.000 0.570 134 T N -3.073 111.489 114.554 0.014 0.000 3.075 134 T HA -0.040 4.309 4.350 -0.000 0.000 0.251 134 T C 1.442 176.139 174.700 -0.004 0.000 0.979 134 T CA 1.023 63.120 62.100 -0.005 0.000 1.033 134 T CB -0.445 68.407 68.868 -0.027 0.000 1.104 134 T HN 0.522 nan 8.240 nan 0.000 0.473 135 C N 1.532 120.825 119.300 -0.011 0.000 3.038 135 C HA 0.513 4.973 4.460 -0.000 0.000 0.279 135 C C 1.138 176.145 174.990 0.029 0.000 1.276 135 C CA -0.069 58.951 59.018 0.003 0.000 1.697 135 C CB -1.303 26.433 27.740 -0.006 0.000 2.032 135 C HN 0.632 nan 8.230 nan 0.000 0.636 136 N N 0.874 119.600 118.700 0.044 0.000 2.800 136 N HA -0.207 4.533 4.740 -0.000 0.000 0.250 136 N C -0.028 175.547 175.510 0.108 0.000 1.078 136 N CA 1.387 54.485 53.050 0.079 0.000 0.804 136 N CB -1.272 37.255 38.487 0.066 0.000 1.135 136 N HN 0.833 nan 8.380 nan 0.000 0.565 137 K N 1.303 121.772 120.400 0.116 0.000 2.484 137 K HA 0.148 4.468 4.320 -0.000 0.000 0.280 137 K C 0.108 176.876 176.600 0.279 0.000 1.013 137 K CA 0.295 56.687 56.287 0.176 0.000 1.029 137 K CB 0.333 32.946 32.500 0.189 0.000 0.902 137 K HN 0.148 nan 8.250 nan 0.000 0.481 138 I N 4.741 125.433 120.570 0.203 0.000 2.331 138 I HA 0.175 4.345 4.170 -0.000 0.000 0.292 138 I C -0.615 175.580 176.117 0.130 0.000 0.998 138 I CA -0.978 60.429 61.300 0.178 0.000 1.267 138 I CB 1.773 39.836 38.000 0.105 0.000 1.386 138 I HN 0.268 nan 8.210 nan 0.000 0.476 139 V N 5.559 125.507 119.914 0.055 0.000 2.487 139 V HA 0.471 4.591 4.120 -0.000 0.000 0.298 139 V C 0.410 176.437 176.094 -0.113 0.000 1.028 139 V CA -0.814 61.431 62.300 -0.091 0.000 0.860 139 V CB 1.433 33.059 31.823 -0.330 0.000 0.991 139 V HN 0.785 nan 8.190 nan 0.000 0.427 140 K N 5.619 125.970 120.400 -0.083 0.000 2.258 140 K HA 0.768 5.088 4.320 -0.000 0.000 0.284 140 K C -0.681 175.855 176.600 -0.107 0.000 1.051 140 K CA -0.225 56.031 56.287 -0.053 0.000 0.923 140 K CB 0.439 32.923 32.500 -0.026 0.000 1.046 140 K HN 0.677 nan 8.250 nan 0.000 0.474 141 L N 1.222 122.413 121.223 -0.053 0.000 2.347 141 L HA 0.682 5.022 4.340 -0.000 0.000 0.268 141 L C 0.106 177.055 176.870 0.131 0.000 1.019 141 L CA -1.399 53.395 54.840 -0.077 0.000 0.806 141 L CB 1.852 43.838 42.059 -0.121 0.000 1.339 141 L HN 1.021 nan 8.230 nan 0.000 0.463 142 N N -2.295 116.493 118.700 0.147 0.000 2.825 142 N HA 0.255 4.995 4.740 -0.000 0.000 0.253 142 N C -0.164 175.500 175.510 0.257 0.000 1.426 142 N CA -0.970 52.220 53.050 0.234 0.000 0.851 142 N CB 0.905 39.415 38.487 0.039 0.000 1.470 142 N HN 0.279 nan 8.380 nan 0.000 0.517 143 K N -0.412 120.164 120.400 0.293 0.000 2.066 143 K HA -0.179 4.141 4.320 -0.000 0.000 0.221 143 K C 0.555 177.235 176.600 0.133 0.000 1.056 143 K CA 1.721 58.136 56.287 0.214 0.000 0.950 143 K CB -0.689 31.897 32.500 0.143 0.000 0.726 143 K HN 0.546 nan 8.250 nan 0.000 0.456 147 Q N 1.390 121.269 119.800 0.132 0.000 2.373 147 Q HA 0.060 4.400 4.340 -0.000 0.000 0.255 147 Q C 1.426 177.489 176.000 0.105 0.000 0.980 147 Q CA 0.601 56.467 55.803 0.105 0.000 0.882 147 Q CB 1.421 30.210 28.738 0.085 0.000 1.249 147 Q HN 0.147 nan 8.270 nan 0.000 0.438 148 K N -1.105 119.348 120.400 0.089 0.000 2.280 148 K HA -0.109 4.211 4.320 -0.000 0.000 0.202 148 K C 1.318 177.966 176.600 0.081 0.000 1.047 148 K CA 1.596 57.933 56.287 0.084 0.000 0.942 148 K CB -1.215 31.329 32.500 0.073 0.000 0.739 148 K HN 0.840 nan 8.250 nan 0.000 0.457 149 T N -1.198 113.399 114.554 0.072 0.000 3.107 149 T HA 0.112 4.462 4.350 -0.000 0.000 0.249 149 T C 0.991 175.730 174.700 0.065 0.000 1.096 149 T CA 0.106 62.242 62.100 0.060 0.000 1.012 149 T CB -0.353 68.540 68.868 0.042 0.000 0.977 149 T HN 0.602 nan 8.240 nan 0.000 0.527 150 S N 0.680 116.435 115.700 0.092 0.000 2.600 150 S HA 0.111 4.581 4.470 -0.000 0.000 0.265 150 S C 1.177 175.861 174.600 0.140 0.000 1.325 150 S CA -0.553 57.720 58.200 0.122 0.000 1.002 150 S CB 0.550 63.844 63.200 0.157 0.000 0.921 150 S HN 0.438 nan 8.310 nan 0.000 0.554 151 H N 1.670 120.790 119.070 0.083 0.000 2.357 151 H HA -0.049 4.507 4.556 -0.000 0.000 0.301 151 H C 0.756 176.170 175.328 0.142 0.000 1.082 151 H CA 0.983 57.084 56.048 0.089 0.000 1.342 151 H CB -0.232 29.572 29.762 0.070 0.000 1.389 151 H HN 0.681 nan 8.280 nan 0.000 0.511 155 Q N 1.496 121.098 119.800 -0.331 0.000 2.333 155 Q HA 0.706 5.046 4.340 -0.000 0.000 0.268 155 Q C -1.230 174.589 176.000 -0.302 0.000 1.007 155 Q CA -0.614 54.992 55.803 -0.328 0.000 0.810 155 Q CB 1.424 29.997 28.738 -0.275 0.000 1.264 155 Q HN 0.371 nan 8.270 nan 0.000 0.452 156 L N 3.881 124.966 121.223 -0.229 0.000 2.322 156 L HA 0.660 5.000 4.340 -0.000 0.000 0.281 156 L C -1.947 174.847 176.870 -0.127 0.000 1.014 156 L CA -2.101 52.616 54.840 -0.206 0.000 0.815 156 L CB 2.270 44.272 42.059 -0.094 0.000 1.247 156 L HN 0.621 nan 8.230 nan 0.000 0.421 157 P HA 0.262 nan 4.420 nan 0.000 0.275 157 P C -2.688 174.407 177.300 -0.342 0.000 1.228 157 P CA -1.566 61.408 63.100 -0.209 0.000 0.786 157 P CB 0.061 31.767 31.700 0.009 0.000 0.927 158 P HA 0.135 nan 4.420 nan 0.000 0.266 158 P C -0.409 176.840 177.300 -0.086 0.000 1.195 158 P CA 0.542 63.309 63.100 -0.555 0.000 0.768 158 P CB 0.359 31.316 31.700 -1.239 0.000 0.838 159 E N 0.955 121.150 120.200 -0.008 0.000 2.179 159 E HA 0.305 4.655 4.350 -0.000 0.000 0.275 159 E C -0.422 176.211 176.600 0.055 0.000 0.945 159 E CA -0.793 55.599 56.400 -0.012 0.000 0.792 159 E CB 1.170 30.844 29.700 -0.043 0.000 1.125 159 E HN 0.418 nan 8.360 nan 0.000 0.397 160 C N 4.332 123.452 119.300 -0.300 0.000 2.657 160 C HA 0.144 4.604 4.460 -0.000 0.000 0.404 160 C C -1.011 173.960 174.990 -0.032 0.000 1.291 160 C CA -1.560 57.294 59.018 -0.273 0.000 2.218 160 C CB 0.036 27.418 27.740 -0.597 0.000 2.687 160 C HN 0.679 nan 8.230 nan 0.000 0.634 161 P HA -0.153 nan 4.420 nan 0.000 0.217 161 P C 1.649 178.955 177.300 0.010 0.000 1.151 161 P CA 2.402 65.534 63.100 0.053 0.000 0.849 161 P CB -0.352 31.395 31.700 0.077 0.000 0.787 162 C N -2.883 116.406 119.300 -0.018 0.000 2.422 162 C HA 0.316 4.776 4.460 -0.000 0.000 0.286 162 C C 2.076 177.045 174.990 -0.036 0.000 1.412 162 C CA 0.472 59.475 59.018 -0.025 0.000 1.786 162 C CB -1.640 26.079 27.740 -0.035 0.000 1.835 162 C HN 0.442 nan 8.230 nan 0.000 0.533 163 G N -0.482 108.288 108.800 -0.050 0.000 2.218 163 G HA2 0.085 4.045 3.960 -0.000 0.000 0.216 163 G HA3 0.085 4.045 3.960 -0.000 0.000 0.216 163 G C 0.534 175.388 174.900 -0.076 0.000 0.994 163 G CA 0.103 45.173 45.100 -0.051 0.000 0.637 163 G HN 1.183 nan 8.290 nan 0.000 0.505 164 G N -0.432 108.302 108.800 -0.110 0.000 2.611 164 G HA2 0.564 4.524 3.960 -0.000 0.000 0.273 164 G HA3 0.564 4.524 3.960 -0.000 0.000 0.273 164 G C -0.056 174.740 174.900 -0.174 0.000 1.305 164 G CA -0.395 44.630 45.100 -0.124 0.000 1.010 164 G HN 0.664 nan 8.290 nan 0.000 0.509 165 I N -0.352 120.154 120.570 -0.107 0.000 2.404 165 I HA 0.261 4.431 4.170 -0.000 0.000 0.293 165 I C -0.889 175.270 176.117 0.070 0.000 0.992 165 I CA -0.475 60.819 61.300 -0.009 0.000 1.149 165 I CB 1.857 39.913 38.000 0.095 0.000 1.315 165 I HN 0.132 nan 8.210 nan 0.000 0.446 166 F N 5.424 125.506 119.950 0.221 0.000 2.438 166 F HA 0.286 4.814 4.527 0.000 0.000 0.356 166 F C 0.577 176.769 175.800 0.654 0.000 1.099 166 F CA -0.333 57.873 58.000 0.342 0.000 1.185 166 F CB 0.777 39.919 39.000 0.238 0.000 1.115 166 F HN 0.321 nan 8.300 nan 0.000 0.526 167 K N 6.275 127.102 120.400 0.713 0.000 2.213 167 K HA 0.482 4.802 4.320 -0.000 0.000 0.270 167 K C -2.831 173.880 176.600 0.186 0.000 1.002 167 K CA -2.067 54.407 56.287 0.313 0.000 0.868 167 K CB 1.268 33.701 32.500 -0.113 0.000 1.093 167 K HN 0.166 nan 8.250 nan 0.000 0.454 168 P HA -0.002 nan 4.420 nan 0.000 0.268 168 P C -0.903 176.244 177.300 -0.255 0.000 1.205 168 P CA -0.162 62.728 63.100 -0.351 0.000 0.771 168 P CB 0.447 31.638 31.700 -0.848 0.000 0.858 169 N N 2.905 121.525 118.700 -0.133 0.000 3.259 169 N HA 0.131 4.871 4.740 -0.000 0.000 0.308 169 N C -0.509 174.909 175.510 -0.153 0.000 1.334 169 N CA -0.238 52.748 53.050 -0.107 0.000 1.202 169 N CB -1.162 37.312 38.487 -0.021 0.000 1.485 169 N HN 0.327 nan 8.380 nan 0.000 0.549 170 I N -2.523 117.901 120.570 -0.243 0.000 2.828 170 I HA 0.535 4.705 4.170 -0.000 0.000 0.302 170 I C -0.552 175.381 176.117 -0.307 0.000 1.101 170 I CA -1.387 59.762 61.300 -0.251 0.000 1.031 170 I CB 1.382 39.203 38.000 -0.297 0.000 1.231 170 I HN -0.264 nan 8.210 nan 0.000 0.427 171 I N 5.019 125.405 120.570 -0.306 0.000 2.471 171 I HA 0.247 4.417 4.170 -0.000 0.000 0.286 171 I C 0.151 175.986 176.117 -0.469 0.000 1.079 171 I CA 0.509 61.580 61.300 -0.381 0.000 1.398 171 I CB 0.534 38.262 38.000 -0.454 0.000 1.403 171 I HN 0.434 nan 8.210 nan 0.000 0.530 172 L N 5.491 126.446 121.223 -0.447 0.000 2.376 172 L HA 0.481 4.820 4.340 -0.000 0.000 0.267 172 L C -0.285 176.311 176.870 -0.456 0.000 1.035 172 L CA -0.930 53.630 54.840 -0.467 0.000 0.800 172 L CB 0.626 42.418 42.059 -0.444 0.000 1.290 172 L HN 0.271 nan 8.230 nan 0.000 0.462 173 F N 0.745 120.484 119.950 -0.351 0.000 2.571 173 F HA 0.229 4.755 4.527 -0.000 0.000 0.384 173 F C 1.249 176.792 175.800 -0.430 0.000 1.058 173 F CA 1.473 59.277 58.000 -0.326 0.000 1.200 173 F CB 0.351 39.158 39.000 -0.322 0.000 1.077 173 F HN 0.670 nan 8.300 nan 0.000 0.558 174 G N 2.114 110.908 108.800 -0.009 0.000 2.201 174 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.212 174 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.212 174 G C -0.161 174.771 174.900 0.053 0.000 0.994 174 G CA -0.539 44.623 45.100 0.104 0.000 0.644 174 G HN 0.549 nan 8.290 nan 0.000 0.508 175 E N 0.440 120.592 120.200 -0.081 0.000 2.204 175 E HA 0.543 4.892 4.350 -0.000 0.000 0.276 175 E C 0.392 176.936 176.600 -0.093 0.000 0.974 175 E CA -0.485 55.863 56.400 -0.087 0.000 0.815 175 E CB 2.668 32.265 29.700 -0.172 0.000 1.119 175 E HN 0.676 nan 8.360 nan 0.000 0.393 176 V N -0.223 119.660 119.914 -0.052 0.000 2.617 176 V HA 0.354 4.474 4.120 -0.000 0.000 0.298 176 V C 0.254 176.305 176.094 -0.072 0.000 1.048 176 V CA -0.984 61.284 62.300 -0.053 0.000 0.964 176 V CB 1.396 33.212 31.823 -0.012 0.000 1.004 176 V HN 0.381 nan 8.190 nan 0.000 0.466 177 V N 4.813 124.683 119.914 -0.074 0.000 2.599 177 V HA 0.177 4.297 4.120 -0.000 0.000 0.300 177 V C 1.142 177.219 176.094 -0.029 0.000 1.034 177 V CA 0.662 62.931 62.300 -0.053 0.000 1.115 177 V CB 0.908 32.720 31.823 -0.019 0.000 0.934 177 V HN 1.280 nan 8.190 nan 0.000 0.485 178 S N 3.816 119.501 115.700 -0.025 0.000 2.568 178 S HA 0.266 4.736 4.470 -0.000 0.000 0.282 178 S C 1.524 176.116 174.600 -0.014 0.000 1.338 178 S CA -0.015 58.177 58.200 -0.014 0.000 1.045 178 S CB 0.937 64.131 63.200 -0.010 0.000 0.873 178 S HN 1.078 nan 8.310 nan 0.000 0.516 179 S N 1.921 117.615 115.700 -0.010 0.000 2.356 179 S HA -0.189 4.281 4.470 -0.000 0.000 0.223 179 S C 1.664 176.252 174.600 -0.021 0.000 1.032 179 S CA 1.626 59.817 58.200 -0.015 0.000 1.005 179 S CB -0.923 62.272 63.200 -0.007 0.000 0.867 179 S HN 0.973 nan 8.310 nan 0.000 0.449 180 D N 0.594 120.986 120.400 -0.013 0.000 2.178 180 D HA -0.089 4.551 4.640 -0.000 0.000 0.201 180 D C 1.788 178.077 176.300 -0.018 0.000 0.980 180 D CA 0.976 54.968 54.000 -0.013 0.000 0.842 180 D CB -0.437 40.360 40.800 -0.004 0.000 0.948 180 D HN 0.410 nan 8.370 nan 0.000 0.472 181 L N 0.209 121.422 121.223 -0.017 0.000 2.131 181 L HA 0.111 4.451 4.340 -0.000 0.000 0.206 181 L C 2.504 179.355 176.870 -0.031 0.000 1.087 181 L CA 0.868 55.698 54.840 -0.016 0.000 0.767 181 L CB -0.720 41.334 42.059 -0.008 0.000 0.917 181 L HN 0.058 nan 8.230 nan 0.000 0.441 182 L N -0.907 120.291 121.223 -0.040 0.000 2.046 182 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 182 L C 2.536 179.339 176.870 -0.112 0.000 1.077 182 L CA 1.439 56.237 54.840 -0.070 0.000 0.747 182 L CB -0.368 41.653 42.059 -0.063 0.000 0.896 182 L HN 0.146 nan 8.230 nan 0.000 0.432 183 K N 0.042 120.389 120.400 -0.087 0.000 2.057 183 K HA -0.198 4.122 4.320 -0.000 0.000 0.206 183 K C 1.977 178.531 176.600 -0.077 0.000 1.050 183 K CA 1.586 57.816 56.287 -0.094 0.000 0.935 183 K CB -0.172 32.297 32.500 -0.052 0.000 0.715 183 K HN 0.461 nan 8.250 nan 0.000 0.439 184 E N 0.064 120.236 120.200 -0.047 0.000 2.130 184 E HA -0.202 4.148 4.350 -0.000 0.000 0.196 184 E C 1.853 178.433 176.600 -0.033 0.000 0.998 184 E CA 1.357 57.741 56.400 -0.027 0.000 0.806 184 E CB -0.045 29.647 29.700 -0.014 0.000 0.738 184 E HN 0.318 nan 8.360 nan 0.000 0.459 185 A N 1.013 123.797 122.820 -0.060 0.000 1.872 185 A HA -0.201 4.119 4.320 -0.000 0.000 0.214 185 A C 1.905 179.425 177.584 -0.107 0.000 1.187 185 A CA 1.266 53.264 52.037 -0.066 0.000 0.614 185 A CB -0.333 18.623 19.000 -0.074 0.000 0.826 185 A HN 0.146 nan 8.150 nan 0.000 0.442 186 E N -0.563 119.490 120.200 -0.246 0.000 2.038 186 E HA -0.211 4.139 4.350 -0.000 0.000 0.195 186 E C 2.361 178.931 176.600 -0.049 0.000 1.000 186 E CA 1.660 57.788 56.400 -0.452 0.000 0.803 186 E CB -0.307 28.960 29.700 -0.722 0.000 0.750 186 E HN 0.746 nan 8.360 nan 0.000 0.448 187 E N 1.665 121.851 120.200 -0.024 0.000 2.130 187 E HA -0.258 4.092 4.350 -0.000 0.000 0.196 187 E C 1.828 178.465 176.600 0.061 0.000 0.998 187 E CA 1.473 57.898 56.400 0.042 0.000 0.806 187 E CB -0.594 29.117 29.700 0.019 0.000 0.738 187 E HN 0.160 nan 8.360 nan 0.000 0.459 188 E N -0.262 119.973 120.200 0.058 0.000 2.072 188 E HA -0.012 4.337 4.350 -0.000 0.000 0.190 188 E C 2.295 178.963 176.600 0.113 0.000 0.982 188 E CA 0.820 57.276 56.400 0.094 0.000 0.803 188 E CB -0.161 29.591 29.700 0.086 0.000 0.755 188 E HN 0.676 nan 8.360 nan 0.000 0.453 189 I N 0.957 121.609 120.570 0.135 0.000 2.252 189 I HA -0.236 3.934 4.170 -0.000 0.000 0.245 189 I C 2.475 178.681 176.117 0.149 0.000 1.102 189 I CA 0.849 62.255 61.300 0.176 0.000 1.385 189 I CB -0.364 37.804 38.000 0.279 0.000 1.064 189 I HN -0.012 nan 8.210 nan 0.000 0.414 190 A N 1.843 124.788 122.820 0.208 0.000 1.917 190 A HA -0.252 4.067 4.320 -0.000 0.000 0.219 190 A C 2.137 179.707 177.584 -0.024 0.000 1.182 190 A CA 2.242 54.340 52.037 0.102 0.000 0.633 190 A CB -0.563 18.527 19.000 0.150 0.000 0.819 190 A HN 0.599 nan 8.150 nan 0.000 0.448 191 K N -0.567 119.784 120.400 -0.082 0.000 2.410 191 K HA 0.196 4.515 4.320 -0.000 0.000 0.200 191 K C 0.408 176.744 176.600 -0.441 0.000 1.023 191 K CA 0.169 56.313 56.287 -0.239 0.000 1.149 191 K CB -0.790 31.546 32.500 -0.273 0.000 0.859 191 K HN 0.556 nan 8.250 nan 0.000 0.514 192 C N 1.380 120.562 119.300 -0.198 0.000 2.443 192 C HA 0.392 4.852 4.460 -0.000 0.000 0.369 192 C C 0.867 175.856 174.990 -0.002 0.000 1.241 192 C CA -0.486 58.516 59.018 -0.026 0.000 2.413 192 C CB 1.302 29.133 27.740 0.151 0.000 2.451 192 C HN 0.581 nan 8.230 nan 0.000 0.595 193 D N 0.572 121.011 120.400 0.065 0.000 2.407 193 D HA 0.303 4.943 4.640 -0.000 0.000 0.208 193 D C -0.179 176.154 176.300 0.056 0.000 1.083 193 D CA 0.101 54.128 54.000 0.044 0.000 0.844 193 D CB -0.019 40.808 40.800 0.044 0.000 0.967 193 D HN 0.488 nan 8.370 nan 0.000 0.506 194 L N 0.121 121.388 121.223 0.074 0.000 2.513 194 L HA 0.536 4.876 4.340 -0.000 0.000 0.261 194 L C -2.290 174.623 176.870 0.071 0.000 0.945 194 L CA -1.002 53.878 54.840 0.067 0.000 0.848 194 L CB 2.351 44.444 42.059 0.056 0.000 1.334 194 L HN -0.025 nan 8.230 nan 0.000 0.407 195 L N 5.039 126.302 121.223 0.067 0.000 2.343 195 L HA 0.600 4.940 4.340 -0.000 0.000 0.278 195 L C -1.458 175.444 176.870 0.054 0.000 0.996 195 L CA -0.167 54.710 54.840 0.062 0.000 0.831 195 L CB 1.455 43.555 42.059 0.067 0.000 1.232 195 L HN 0.548 nan 8.230 nan 0.000 0.413 196 L N 6.319 127.566 121.223 0.040 0.000 2.261 196 L HA 0.388 4.728 4.340 -0.000 0.000 0.289 196 L C -0.436 176.445 176.870 0.020 0.000 1.059 196 L CA -0.792 54.066 54.840 0.031 0.000 0.816 196 L CB 1.270 43.345 42.059 0.028 0.000 1.191 196 L HN 0.310 nan 8.230 nan 0.000 0.431 197 V N 5.810 125.736 119.914 0.021 0.000 2.322 197 V HA 0.236 4.356 4.120 -0.000 0.000 0.258 197 V C 0.438 176.526 176.094 -0.010 0.000 1.074 197 V CA -0.050 62.257 62.300 0.011 0.000 0.909 197 V CB 0.217 32.060 31.823 0.034 0.000 1.090 197 V HN 0.499 nan 8.190 nan 0.000 0.486 198 I N 3.775 124.327 120.570 -0.031 0.000 2.312 198 I HA 0.537 4.707 4.170 -0.000 0.000 0.290 198 I C 1.201 177.249 176.117 -0.115 0.000 1.008 198 I CA -0.364 60.904 61.300 -0.054 0.000 1.226 198 I CB 1.077 39.053 38.000 -0.040 0.000 1.371 198 I HN 0.742 nan 8.210 nan 0.000 0.468 199 G N 3.511 112.261 108.800 -0.084 0.000 2.333 199 G HA2 -0.206 3.753 3.960 -0.000 0.000 0.296 199 G HA3 -0.206 3.753 3.960 -0.000 0.000 0.296 199 G C -0.047 174.807 174.900 -0.077 0.000 1.059 199 G CA 0.664 45.705 45.100 -0.097 0.000 1.050 199 G HN 0.803 nan 8.290 nan 0.000 0.508 200 T N -2.487 112.048 114.554 -0.031 0.000 2.647 200 T HA 0.766 5.116 4.350 -0.000 0.000 0.302 200 T C 1.341 176.059 174.700 0.030 0.000 1.389 200 T CA 1.653 63.745 62.100 -0.013 0.000 1.037 200 T CB 0.196 69.046 68.868 -0.030 0.000 1.755 200 T HN 2.190 nan 8.240 nan 0.000 0.467 201 S N -1.206 114.520 115.700 0.042 0.000 3.476 201 S HA -0.155 4.315 4.470 -0.000 0.000 0.309 201 S C 1.578 176.242 174.600 0.107 0.000 1.222 201 S CA 2.298 60.549 58.200 0.086 0.000 0.922 201 S CB -2.605 60.666 63.200 0.118 0.000 1.023 201 S HN 1.740 nan 8.310 nan 0.000 0.591 202 S N -0.540 115.205 115.700 0.075 0.000 2.365 202 S HA 0.297 4.767 4.470 -0.000 0.000 0.225 202 S C 1.446 176.099 174.600 0.089 0.000 1.039 202 S CA 2.680 60.929 58.200 0.082 0.000 1.033 202 S CB -0.334 62.904 63.200 0.062 0.000 0.887 202 S HN 2.372 nan 8.310 nan 0.000 0.447 203 T N -3.405 111.174 114.554 0.041 0.000 2.864 203 T HA 0.584 4.934 4.350 -0.000 0.000 0.299 203 T C -0.514 174.098 174.700 -0.147 0.000 1.166 203 T CA -0.664 61.413 62.100 -0.039 0.000 1.007 203 T CB 1.102 69.972 68.868 0.003 0.000 1.219 203 T HN 0.200 nan 8.240 nan 0.000 0.506 204 V N 3.098 122.809 119.914 -0.338 0.000 2.681 204 V HA 0.433 4.553 4.120 -0.000 0.000 0.306 204 V C 0.810 176.834 176.094 -0.118 0.000 1.077 204 V CA 1.356 63.452 62.300 -0.341 0.000 1.224 204 V CB -0.381 31.228 31.823 -0.357 0.000 0.879 204 V HN 1.386 nan 8.190 nan 0.000 0.494 205 S N 2.286 117.948 115.700 -0.064 0.000 2.669 205 S HA 0.223 4.693 4.470 -0.000 0.000 0.266 205 S C 0.538 175.156 174.600 0.029 0.000 1.149 205 S CA -0.029 58.177 58.200 0.011 0.000 0.842 205 S CB 1.332 64.553 63.200 0.034 0.000 1.160 205 S HN 0.462 nan 8.310 nan 0.000 0.487 206 T N 1.476 116.070 114.554 0.068 0.000 2.803 206 T HA -0.023 4.327 4.350 -0.000 0.000 0.269 206 T C 2.071 176.795 174.700 0.041 0.000 1.052 206 T CA 2.027 64.164 62.100 0.062 0.000 1.136 206 T CB -0.944 67.987 68.868 0.105 0.000 0.864 206 T HN 0.912 nan 8.240 nan 0.000 0.467 207 A N 1.057 123.894 122.820 0.028 0.000 1.898 207 A HA -0.079 4.241 4.320 -0.000 0.000 0.216 207 A C 2.574 180.198 177.584 0.066 0.000 1.181 207 A CA 1.884 53.937 52.037 0.027 0.000 0.620 207 A CB -1.211 17.791 19.000 0.003 0.000 0.819 207 A HN 0.426 nan 8.150 nan 0.000 0.442 208 T N 0.950 115.545 114.554 0.069 0.000 2.684 208 T HA -0.158 4.192 4.350 -0.000 0.000 0.267 208 T C 1.836 176.629 174.700 0.155 0.000 1.036 208 T CA 1.741 63.911 62.100 0.116 0.000 1.148 208 T CB -0.443 68.447 68.868 0.037 0.000 0.863 208 T HN 0.516 nan 8.240 nan 0.000 0.436 209 N N 1.104 119.876 118.700 0.120 0.000 2.223 209 N HA 0.037 4.777 4.740 -0.000 0.000 0.185 209 N C 1.789 177.423 175.510 0.208 0.000 1.016 209 N CA 0.713 53.865 53.050 0.169 0.000 0.863 209 N CB -0.487 38.064 38.487 0.107 0.000 0.983 209 N HN 0.362 nan 8.380 nan 0.000 0.429 210 L N -0.152 121.153 121.223 0.136 0.000 2.156 210 L HA -0.091 4.249 4.340 -0.000 0.000 0.208 210 L C 2.073 179.069 176.870 0.209 0.000 1.095 210 L CA 0.540 55.462 54.840 0.137 0.000 0.770 210 L CB -0.232 41.861 42.059 0.056 0.000 0.914 210 L HN 0.202 nan 8.230 nan 0.000 0.439 211 C N -1.279 118.130 119.300 0.181 0.000 2.440 211 C HA -0.167 4.293 4.460 -0.000 0.000 0.278 211 C C 2.767 177.872 174.990 0.192 0.000 1.295 211 C CA 0.796 59.916 59.018 0.169 0.000 1.738 211 C CB -1.002 26.831 27.740 0.155 0.000 1.987 211 C HN 0.593 nan 8.230 nan 0.000 0.492 212 H N 0.315 119.472 119.070 0.145 0.000 2.321 212 H HA -0.190 4.366 4.556 -0.000 0.000 0.300 212 H C 1.982 177.390 175.328 0.134 0.000 1.087 212 H CA 2.134 58.258 56.048 0.126 0.000 1.319 212 H CB -0.764 29.078 29.762 0.134 0.000 1.379 212 H HN 0.447 nan 8.280 nan 0.000 0.501 213 F N 0.961 120.825 119.950 -0.143 0.000 2.115 213 F HA -0.293 4.234 4.527 -0.000 0.000 0.300 213 F C 2.517 178.235 175.800 -0.137 0.000 1.092 213 F CA 2.070 59.963 58.000 -0.179 0.000 1.245 213 F CB -0.768 38.206 39.000 -0.043 0.000 0.995 213 F HN 0.328 nan 8.300 nan 0.000 0.481 214 A N -0.586 122.233 122.820 -0.002 0.000 1.902 214 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 214 A C 2.346 179.843 177.584 -0.146 0.000 1.181 214 A CA 1.733 53.727 52.037 -0.072 0.000 0.623 214 A CB -1.657 17.378 19.000 0.058 0.000 0.818 214 A HN 0.594 nan 8.150 nan 0.000 0.443 215 C N -0.846 118.389 119.300 -0.109 0.000 2.413 215 C HA -0.025 4.434 4.460 -0.000 0.000 0.277 215 C C 3.394 178.277 174.990 -0.177 0.000 1.228 215 C CA 2.018 60.974 59.018 -0.104 0.000 1.731 215 C CB -1.134 26.584 27.740 -0.036 0.000 2.042 215 C HN 0.750 nan 8.230 nan 0.000 0.468 216 K N 0.250 120.475 120.400 -0.292 0.000 2.127 216 K HA -0.220 4.100 4.320 -0.000 0.000 0.208 216 K C 1.777 178.202 176.600 -0.292 0.000 1.047 216 K CA 2.178 58.282 56.287 -0.304 0.000 0.927 216 K CB -0.769 31.482 32.500 -0.415 0.000 0.716 216 K HN 0.557 nan 8.250 nan 0.000 0.450 217 K N -0.601 119.571 120.400 -0.380 0.000 2.469 217 K HA 0.329 4.649 4.320 -0.000 0.000 0.201 217 K C 1.023 177.511 176.600 -0.186 0.000 1.028 217 K CA 0.658 56.754 56.287 -0.319 0.000 1.170 217 K CB -0.549 31.674 32.500 -0.463 0.000 0.874 217 K HN 0.970 nan 8.250 nan 0.000 0.507 218 K N 0.535 120.848 120.400 -0.145 0.000 3.035 218 K HA -0.218 4.102 4.320 -0.000 0.000 0.262 218 K C -0.021 176.541 176.600 -0.063 0.000 1.024 218 K CA 1.709 57.943 56.287 -0.088 0.000 0.748 218 K CB -2.276 30.181 32.500 -0.072 0.000 1.247 218 K HN 0.283 nan 8.250 nan 0.000 0.482 219 K N 0.652 121.014 120.400 -0.064 0.000 2.172 219 K HA 0.316 4.636 4.320 -0.000 0.000 0.276 219 K C 0.265 176.867 176.600 0.003 0.000 1.013 219 K CA -0.789 55.483 56.287 -0.026 0.000 0.913 219 K CB 1.571 34.059 32.500 -0.021 0.000 1.055 219 K HN 0.480 nan 8.250 nan 0.000 0.461 220 K N 2.902 123.321 120.400 0.031 0.000 2.412 220 K HA 0.139 4.459 4.320 -0.000 0.000 0.284 220 K C -0.348 176.301 176.600 0.081 0.000 1.046 220 K CA 0.061 56.390 56.287 0.069 0.000 0.999 220 K CB 0.188 32.755 32.500 0.111 0.000 0.941 220 K HN 0.455 nan 8.250 nan 0.000 0.474 221 I N 4.543 125.160 120.570 0.077 0.000 2.404 221 I HA 0.234 4.404 4.170 -0.000 0.000 0.293 221 I C -0.790 175.403 176.117 0.127 0.000 0.992 221 I CA -1.064 60.284 61.300 0.081 0.000 1.149 221 I CB 1.968 40.000 38.000 0.053 0.000 1.315 221 I HN 0.234 nan 8.210 nan 0.000 0.446 222 V N 5.541 125.524 119.914 0.116 0.000 2.487 222 V HA 0.336 4.456 4.120 -0.000 0.000 0.298 222 V C -0.256 175.871 176.094 0.055 0.000 1.028 222 V CA -0.695 61.680 62.300 0.125 0.000 0.860 222 V CB 1.730 33.615 31.823 0.104 0.000 0.991 222 V HN 0.684 nan 8.190 nan 0.000 0.427 223 E N 3.528 123.744 120.200 0.027 0.000 2.175 223 E HA 0.620 4.970 4.350 -0.000 0.000 0.278 223 E C -1.529 174.945 176.600 -0.211 0.000 0.969 223 E CA -0.669 55.699 56.400 -0.054 0.000 0.796 223 E CB 1.427 31.131 29.700 0.006 0.000 1.104 223 E HN 0.560 nan 8.360 nan 0.000 0.395 224 I N 4.791 125.268 120.570 -0.155 0.000 2.411 224 I HA 0.366 4.536 4.170 -0.000 0.000 0.284 224 I C -0.434 175.613 176.117 -0.117 0.000 1.012 224 I CA -0.410 60.795 61.300 -0.158 0.000 1.119 224 I CB 1.380 39.362 38.000 -0.031 0.000 1.261 224 I HN 0.347 nan 8.210 nan 0.000 0.448 225 N N 4.768 123.377 118.700 -0.152 0.000 2.815 225 N HA 0.313 5.053 4.740 -0.000 0.000 0.253 225 N C 0.464 176.014 175.510 0.067 0.000 1.202 225 N CA -0.525 52.517 53.050 -0.014 0.000 0.925 225 N CB 1.835 40.348 38.487 0.042 0.000 1.622 225 N HN 0.551 nan 8.380 nan 0.000 0.497 226 I N -0.552 120.063 120.570 0.076 0.000 2.756 226 I HA 0.071 4.241 4.170 -0.000 0.000 0.262 226 I C 0.743 176.928 176.117 0.113 0.000 1.225 226 I CA 0.613 61.964 61.300 0.085 0.000 1.472 226 I CB -0.195 37.837 38.000 0.052 0.000 1.094 226 I HN 0.408 nan 8.210 nan 0.000 0.454 227 S N -0.049 115.735 115.700 0.140 0.000 2.697 227 S HA 0.517 4.987 4.470 -0.000 0.000 0.289 227 S C -0.469 174.239 174.600 0.180 0.000 1.149 227 S CA -1.022 57.249 58.200 0.118 0.000 0.850 227 S CB 1.959 65.200 63.200 0.068 0.000 1.151 227 S HN 0.186 nan 8.310 nan 0.000 0.491 228 K N 0.407 120.828 120.400 0.034 0.000 2.149 228 K HA 0.549 4.869 4.320 -0.000 0.000 0.245 228 K C 0.474 177.121 176.600 0.078 0.000 1.024 228 K CA 0.098 56.381 56.287 -0.006 0.000 0.899 228 K CB 0.639 33.071 32.500 -0.112 0.000 1.038 228 K HN 0.888 nan 8.250 nan 0.000 0.496 229 T N -3.119 111.490 114.554 0.091 0.000 2.618 229 T HA 0.102 4.452 4.350 -0.000 0.000 0.286 229 T C 0.559 175.329 174.700 0.117 0.000 1.027 229 T CA -0.706 61.465 62.100 0.118 0.000 1.063 229 T CB 0.002 68.956 68.868 0.143 0.000 1.440 229 T HN 0.610 nan 8.240 nan 0.000 0.505 230 Y N 0.918 121.245 120.300 0.044 0.000 2.274 230 Y HA 0.071 4.620 4.550 -0.000 0.000 0.290 230 Y C 2.087 178.010 175.900 0.038 0.000 1.145 230 Y CA 1.998 60.120 58.100 0.037 0.000 1.203 230 Y CB -0.295 38.188 38.460 0.038 0.000 0.984 230 Y HN 0.607 nan 8.280 nan 0.000 0.533 231 I N -2.396 118.214 120.570 0.066 0.000 3.419 231 I HA 0.094 4.263 4.170 -0.000 0.000 0.286 231 I C 0.405 176.502 176.117 -0.034 0.000 1.268 231 I CA 0.233 61.535 61.300 0.003 0.000 1.414 231 I CB -0.703 37.365 38.000 0.114 0.000 1.074 231 I HN -0.098 nan 8.210 nan 0.000 0.457 232 T N 3.565 118.112 114.554 -0.011 0.000 2.902 232 T HA 0.040 4.390 4.350 -0.000 0.000 0.301 232 T C 0.509 175.168 174.700 -0.069 0.000 1.012 232 T CA 0.207 62.300 62.100 -0.010 0.000 1.151 232 T CB 0.026 68.892 68.868 -0.004 0.000 0.946 232 T HN 0.463 nan 8.240 nan 0.000 0.542 233 N N 0.950 119.614 118.700 -0.060 0.000 2.716 233 N HA -0.164 4.576 4.740 -0.000 0.000 0.250 233 N C -0.265 175.189 175.510 -0.094 0.000 1.033 233 N CA 1.044 54.050 53.050 -0.073 0.000 0.727 233 N CB -0.598 37.847 38.487 -0.070 0.000 0.950 233 N HN 0.438 nan 8.380 nan 0.000 0.541 237 D N 0.263 120.591 120.400 -0.120 0.000 2.262 237 D HA 0.178 4.818 4.640 -0.000 0.000 0.212 237 D C -0.351 175.549 176.300 -0.668 0.000 0.964 237 D CA 1.432 55.197 54.000 -0.391 0.000 0.875 237 D CB 0.195 40.751 40.800 -0.407 0.000 0.996 237 D HN 0.569 nan 8.370 nan 0.000 0.497 238 Y N -0.969 119.358 120.300 0.045 0.000 2.576 238 Y HA 0.370 4.919 4.550 -0.000 0.000 0.346 238 Y C -0.093 175.866 175.900 0.099 0.000 1.018 238 Y CA -1.033 57.103 58.100 0.060 0.000 1.050 238 Y CB 1.739 40.221 38.460 0.036 0.000 1.280 238 Y HN -0.131 nan 8.280 nan 0.000 0.474 239 H N 1.056 120.230 119.070 0.173 0.000 2.689 239 H HA 0.613 5.169 4.556 -0.000 0.000 0.346 239 H C -2.002 173.378 175.328 0.087 0.000 1.037 239 H CA -0.622 55.487 56.048 0.101 0.000 1.234 239 H CB 1.736 31.535 29.762 0.062 0.000 1.572 239 H HN 0.524 nan 8.280 nan 0.000 0.524 240 V N 5.521 125.300 119.914 -0.225 0.000 2.328 240 V HA 0.082 4.201 4.120 -0.000 0.000 0.278 240 V C 0.569 176.574 176.094 -0.148 0.000 1.021 240 V CA -0.721 61.528 62.300 -0.084 0.000 0.838 240 V CB 0.871 32.654 31.823 -0.067 0.000 0.999 240 V HN 0.810 nan 8.190 nan 0.000 0.447 241 C N 6.656 126.027 119.300 0.119 0.000 2.311 241 C HA 0.763 5.223 4.460 -0.000 0.000 0.357 241 C C 0.633 175.667 174.990 0.074 0.000 1.086 241 C CA 0.061 59.187 59.018 0.181 0.000 1.486 241 C CB -1.936 25.947 27.740 0.239 0.000 1.974 241 C HN 1.034 nan 8.230 nan 0.000 0.508 242 A N 4.017 126.859 122.820 0.037 0.000 2.604 242 A HA 0.836 5.156 4.320 -0.000 0.000 0.295 242 A C -0.434 177.172 177.584 0.036 0.000 1.067 242 A CA -0.382 51.672 52.037 0.027 0.000 0.683 242 A CB 0.742 19.747 19.000 0.008 0.000 1.281 242 A HN 1.020 nan 8.150 nan 0.000 0.407 243 K N 0.337 120.759 120.400 0.037 0.000 2.202 243 K HA 0.534 4.854 4.320 -0.000 0.000 0.264 243 K C 0.604 177.257 176.600 0.088 0.000 1.010 243 K CA 0.182 56.504 56.287 0.059 0.000 0.940 243 K CB -0.135 32.389 32.500 0.040 0.000 0.983 243 K HN 1.506 nan 8.250 nan 0.000 0.475 244 F N 2.242 122.159 119.950 -0.055 0.000 2.087 244 F HA -0.266 4.261 4.527 0.000 0.000 0.299 244 F C 2.502 178.256 175.800 -0.076 0.000 1.100 244 F CA 3.256 61.210 58.000 -0.077 0.000 1.226 244 F CB -0.689 38.244 39.000 -0.111 0.000 0.983 244 F HN 0.604 nan 8.300 nan 0.000 0.479 245 S N -0.564 115.044 115.700 -0.154 0.000 2.469 245 S HA -0.185 4.285 4.470 -0.000 0.000 0.238 245 S C 1.515 176.004 174.600 -0.185 0.000 0.998 245 S CA 1.217 59.268 58.200 -0.248 0.000 0.957 245 S CB -0.868 62.267 63.200 -0.109 0.000 0.764 245 S HN 0.665 nan 8.310 nan 0.000 0.514 246 E N 0.812 120.942 120.200 -0.117 0.000 2.511 246 E HA 0.163 4.512 4.350 -0.000 0.000 0.196 246 E C 1.353 177.892 176.600 -0.102 0.000 1.066 246 E CA 0.003 56.353 56.400 -0.084 0.000 0.871 246 E CB -0.247 29.429 29.700 -0.040 0.000 0.863 246 E HN 0.559 nan 8.360 nan 0.000 0.520 247 L N 0.896 122.019 121.223 -0.167 0.000 2.275 247 L HA -0.123 4.217 4.340 -0.000 0.000 0.215 247 L C 2.462 179.253 176.870 -0.132 0.000 1.119 247 L CA 1.297 56.045 54.840 -0.153 0.000 0.790 247 L CB -0.797 41.127 42.059 -0.226 0.000 0.919 247 L HN 0.310 nan 8.230 nan 0.000 0.443 248 T N -2.516 111.953 114.554 -0.142 0.000 2.803 248 T HA -0.221 4.129 4.350 -0.000 0.000 0.269 248 T C 2.232 176.890 174.700 -0.069 0.000 1.052 248 T CA 1.589 63.629 62.100 -0.100 0.000 1.136 248 T CB -0.497 68.315 68.868 -0.094 0.000 0.864 248 T HN 0.392 nan 8.240 nan 0.000 0.467 249 K N 1.277 121.639 120.400 -0.064 0.000 2.074 249 K HA -0.034 4.286 4.320 -0.000 0.000 0.209 249 K C 2.548 179.122 176.600 -0.043 0.000 1.048 249 K CA 1.831 58.090 56.287 -0.046 0.000 0.926 249 K CB -1.524 30.951 32.500 -0.040 0.000 0.713 249 K HN 0.446 nan 8.250 nan 0.000 0.444 250 V N 0.389 120.273 119.914 -0.050 0.000 2.407 250 V HA -0.052 4.068 4.120 -0.000 0.000 0.245 250 V C 2.923 178.993 176.094 -0.041 0.000 1.041 250 V CA 1.512 63.786 62.300 -0.043 0.000 1.040 250 V CB -0.513 31.284 31.823 -0.043 0.000 0.671 250 V HN 0.669 nan 8.190 nan 0.000 0.455 251 A N 0.654 123.446 122.820 -0.048 0.000 1.902 251 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 251 A C 2.074 179.638 177.584 -0.035 0.000 1.181 251 A CA 1.985 53.997 52.037 -0.042 0.000 0.623 251 A CB -0.679 18.291 19.000 -0.050 0.000 0.818 251 A HN 0.590 nan 8.150 nan 0.000 0.443 252 N N 0.172 118.851 118.700 -0.036 0.000 2.104 252 N HA -0.127 4.613 4.740 -0.000 0.000 0.190 252 N C 1.688 177.183 175.510 -0.025 0.000 1.024 252 N CA 1.675 54.707 53.050 -0.030 0.000 0.853 252 N CB -0.436 38.033 38.487 -0.030 0.000 1.008 252 N HN 0.589 nan 8.380 nan 0.000 0.424 253 I N 0.970 121.524 120.570 -0.026 0.000 2.202 253 I HA -0.201 3.968 4.170 -0.000 0.000 0.242 253 I C 1.946 178.050 176.117 -0.022 0.000 1.091 253 I CA 0.881 62.167 61.300 -0.023 0.000 1.368 253 I CB -0.173 37.812 38.000 -0.025 0.000 1.058 253 I HN 0.020 nan 8.210 nan 0.000 0.410 254 L N 0.745 121.954 121.223 -0.023 0.000 2.376 254 L HA -0.136 4.203 4.340 -0.000 0.000 0.219 254 L C 2.978 179.836 176.870 -0.019 0.000 1.133 254 L CA 0.858 55.685 54.840 -0.021 0.000 0.816 254 L CB -0.829 41.217 42.059 -0.022 0.000 0.933 254 L HN 0.216 nan 8.230 nan 0.000 0.449 255 K N 0.889 121.277 120.400 -0.019 0.000 2.025 255 K HA 0.074 4.394 4.320 -0.000 0.000 0.207 255 K C 1.359 177.950 176.600 -0.015 0.000 1.049 255 K CA 1.106 57.382 56.287 -0.017 0.000 0.933 255 K CB -1.364 31.125 32.500 -0.019 0.000 0.714 255 K HN 0.406 nan 8.250 nan 0.000 0.438 256 G N 0.000 108.791 108.800 -0.015 0.000 5.446 256 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 256 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 256 G CA 0.000 45.092 45.100 -0.014 0.000 0.502 256 G HN 0.000 nan 8.290 nan 0.000 0.925