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 3p2k_1_C DATA FIRST_RESID 2 DATA SEQUENCE LILKGTKTVD LSKDELTEII GQFDRVHIDL GTGDGRNIYK LAINDQNTFY DATA SEQUENCE IGIDPVKENL FDISKKIIKK PSKGGLSNVV FVIAAAESLP FELKNIADSI DATA SEQUENCE SILFPWGTLL EYVIKPNRDI LSNVADLAKK EAHFEFVTTY XXXXXXXXXX DATA SEQUENCE XXXXXXXXKA YFLSEQYKAE LSNSGFRIDD VKELDNEYVK QFNSLWAKRL DATA SEQUENCE AFGRKRSFFR VSGHV 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 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.904 176.870 0.057 0.000 1.165 2 L CA 0.000 54.864 54.840 0.040 0.000 0.813 2 L CB 0.000 42.086 42.059 0.044 0.000 0.961 3 I N 0.707 121.318 120.570 0.068 0.000 3.239 3 I HA 0.764 4.933 4.170 -0.000 0.000 0.314 3 I C -1.778 174.403 176.117 0.107 0.000 1.126 3 I CA -1.169 60.187 61.300 0.094 0.000 0.973 3 I CB 2.126 40.175 38.000 0.083 0.000 1.252 3 I HN 0.391 nan 8.210 nan 0.000 0.463 4 L N 3.010 124.321 121.223 0.147 0.000 2.298 4 L HA 0.565 4.905 4.340 -0.000 0.000 0.284 4 L C -0.834 176.109 176.870 0.122 0.000 1.013 4 L CA -0.347 54.588 54.840 0.157 0.000 0.824 4 L CB 0.982 43.194 42.059 0.255 0.000 1.221 4 L HN 0.535 nan 8.230 nan 0.000 0.418 5 K N 3.908 124.343 120.400 0.058 0.000 2.394 5 K HA 0.613 4.933 4.320 -0.000 0.000 0.260 5 K C 0.530 177.117 176.600 -0.021 0.000 0.967 5 K CA 0.179 56.484 56.287 0.031 0.000 0.855 5 K CB 1.600 34.112 32.500 0.020 0.000 1.101 5 K HN 0.817 nan 8.250 nan 0.000 0.433 6 G N 2.533 111.324 108.800 -0.015 0.000 2.622 6 G HA2 -0.421 3.539 3.960 -0.000 0.000 0.307 6 G HA3 -0.421 3.539 3.960 -0.000 0.000 0.307 6 G C 0.734 175.494 174.900 -0.233 0.000 1.226 6 G CA 1.013 46.063 45.100 -0.084 0.000 0.997 6 G HN 0.595 nan 8.290 nan 0.000 0.551 7 T N -1.390 112.902 114.554 -0.438 0.000 3.122 7 T HA 0.476 4.825 4.350 -0.000 0.000 0.250 7 T C 0.684 175.036 174.700 -0.580 0.000 1.067 7 T CA 1.238 62.721 62.100 -1.029 0.000 0.966 7 T CB 0.223 68.293 68.868 -1.330 0.000 1.002 7 T HN 0.588 nan 8.240 nan 0.000 0.542 8 K N 1.373 121.624 120.400 -0.248 0.000 2.159 8 K HA 0.433 4.753 4.320 -0.000 0.000 0.266 8 K C -0.697 175.892 176.600 -0.018 0.000 0.975 8 K CA -0.433 55.794 56.287 -0.100 0.000 0.865 8 K CB 1.238 33.698 32.500 -0.066 0.000 1.087 8 K HN -0.012 nan 8.250 nan 0.000 0.446 9 T N 2.978 117.548 114.554 0.026 0.000 2.817 9 T HA 0.370 4.720 4.350 -0.000 0.000 0.293 9 T C -0.928 173.798 174.700 0.044 0.000 0.964 9 T CA -0.486 61.649 62.100 0.058 0.000 1.085 9 T CB 0.476 69.391 68.868 0.079 0.000 0.921 9 T HN 0.431 nan 8.240 nan 0.000 0.502 10 V N 1.427 121.370 119.914 0.048 0.000 3.087 10 V HA 0.616 4.735 4.120 -0.000 0.000 0.306 10 V C -0.868 175.251 176.094 0.041 0.000 1.187 10 V CA -1.370 60.954 62.300 0.040 0.000 0.999 10 V CB 2.221 34.063 31.823 0.032 0.000 1.049 10 V HN 0.630 nan 8.190 nan 0.000 0.431 11 D N 1.577 121.998 120.400 0.036 0.000 2.308 11 D HA 0.575 5.215 4.640 -0.000 0.000 0.251 11 D C -0.823 175.493 176.300 0.027 0.000 1.127 11 D CA 0.154 54.174 54.000 0.033 0.000 0.876 11 D CB 1.504 42.325 40.800 0.035 0.000 1.176 11 D HN 0.707 nan 8.370 nan 0.000 0.446 12 L N 3.096 124.330 121.223 0.018 0.000 2.325 12 L HA 0.404 4.744 4.340 -0.000 0.000 0.281 12 L C -0.373 176.489 176.870 -0.012 0.000 1.004 12 L CA -0.448 54.398 54.840 0.010 0.000 0.823 12 L CB 1.311 43.381 42.059 0.018 0.000 1.236 12 L HN 0.450 nan 8.230 nan 0.000 0.415 13 S N 2.730 118.429 115.700 -0.001 0.000 2.601 13 S HA 0.291 4.761 4.470 -0.000 0.000 0.271 13 S C 1.081 175.667 174.600 -0.023 0.000 1.305 13 S CA -0.561 57.641 58.200 0.004 0.000 1.022 13 S CB 1.456 64.674 63.200 0.031 0.000 0.940 13 S HN 0.602 nan 8.310 nan 0.000 0.525 14 K N 1.813 122.198 120.400 -0.025 0.000 2.077 14 K HA -0.225 4.094 4.320 -0.000 0.000 0.213 14 K C 1.045 177.643 176.600 -0.003 0.000 1.051 14 K CA 2.450 58.722 56.287 -0.026 0.000 0.929 14 K CB -1.173 31.375 32.500 0.080 0.000 0.715 14 K HN 0.805 nan 8.250 nan 0.000 0.451 15 D N 0.159 120.571 120.400 0.019 0.000 2.087 15 D HA -0.157 4.483 4.640 -0.000 0.000 0.192 15 D C 1.819 178.112 176.300 -0.010 0.000 0.993 15 D CA 1.865 55.871 54.000 0.010 0.000 0.828 15 D CB -0.215 40.597 40.800 0.019 0.000 0.968 15 D HN 0.472 nan 8.370 nan 0.000 0.448 16 E N -0.152 120.043 120.200 -0.009 0.000 2.160 16 E HA -0.157 4.193 4.350 -0.000 0.000 0.195 16 E C 1.995 178.571 176.600 -0.040 0.000 0.991 16 E CA 0.335 56.725 56.400 -0.017 0.000 0.810 16 E CB -0.105 29.593 29.700 -0.003 0.000 0.742 16 E HN 0.156 nan 8.360 nan 0.000 0.466 17 L N 1.061 122.256 121.223 -0.045 0.000 2.017 17 L HA -0.153 4.186 4.340 -0.000 0.000 0.208 17 L C 2.204 179.003 176.870 -0.118 0.000 1.073 17 L CA 1.979 56.771 54.840 -0.079 0.000 0.745 17 L CB -0.788 41.237 42.059 -0.057 0.000 0.894 17 L HN 0.001 nan 8.230 nan 0.000 0.432 18 T N -0.600 113.909 114.554 -0.075 0.000 2.684 18 T HA -0.248 4.101 4.350 -0.000 0.000 0.267 18 T C 1.752 176.402 174.700 -0.084 0.000 1.036 18 T CA 1.740 63.799 62.100 -0.068 0.000 1.148 18 T CB -0.266 68.583 68.868 -0.033 0.000 0.863 18 T HN 0.471 nan 8.240 nan 0.000 0.436 19 E N 0.388 120.545 120.200 -0.072 0.000 2.038 19 E HA -0.134 4.216 4.350 -0.000 0.000 0.195 19 E C 2.236 178.771 176.600 -0.108 0.000 1.000 19 E CA 1.175 57.531 56.400 -0.073 0.000 0.803 19 E CB -0.247 29.423 29.700 -0.050 0.000 0.750 19 E HN 0.461 nan 8.360 nan 0.000 0.448 20 I N 0.981 121.469 120.570 -0.137 0.000 2.163 20 I HA -0.316 3.854 4.170 -0.000 0.000 0.243 20 I C 2.403 178.365 176.117 -0.259 0.000 1.085 20 I CA 1.087 62.275 61.300 -0.187 0.000 1.347 20 I CB -0.173 37.679 38.000 -0.247 0.000 1.044 20 I HN 0.233 nan 8.210 nan 0.000 0.408 21 I N 0.478 120.838 120.570 -0.349 0.000 2.567 21 I HA -0.197 3.973 4.170 -0.000 0.000 0.257 21 I C 2.471 178.542 176.117 -0.075 0.000 1.184 21 I CA 1.221 62.366 61.300 -0.259 0.000 1.451 21 I CB -0.737 37.123 38.000 -0.234 0.000 1.089 21 I HN 0.303 nan 8.210 nan 0.000 0.441 22 G N 0.124 108.862 108.800 -0.102 0.000 2.498 22 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.219 22 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.219 22 G C 1.410 176.229 174.900 -0.136 0.000 1.119 22 G CA 0.272 45.319 45.100 -0.089 0.000 0.766 22 G HN 0.327 nan 8.290 nan 0.000 0.552 23 Q N -0.493 119.165 119.800 -0.238 0.000 2.403 23 Q HA 0.223 4.562 4.340 -0.000 0.000 0.203 23 Q C -0.515 175.028 176.000 -0.761 0.000 0.932 23 Q CA 0.190 55.695 55.803 -0.498 0.000 0.945 23 Q CB 0.187 28.547 28.738 -0.629 0.000 1.045 23 Q HN 0.504 nan 8.270 nan 0.000 0.511 24 F N -0.458 119.464 119.950 -0.046 0.000 2.563 24 F HA 0.304 4.831 4.527 -0.000 0.000 0.316 24 F C 1.155 176.945 175.800 -0.018 0.000 1.076 24 F CA -1.111 56.880 58.000 -0.015 0.000 0.921 24 F CB 1.452 40.465 39.000 0.022 0.000 1.209 24 F HN -0.235 nan 8.300 nan 0.000 0.462 25 D N 0.609 121.114 120.400 0.175 0.000 2.183 25 D HA -0.025 4.615 4.640 -0.000 0.000 0.203 25 D C 0.480 176.835 176.300 0.092 0.000 0.969 25 D CA 1.322 55.379 54.000 0.096 0.000 0.842 25 D CB 0.340 41.181 40.800 0.069 0.000 0.957 25 D HN 0.355 nan 8.370 nan 0.000 0.484 26 R N 0.140 120.704 120.500 0.107 0.000 2.628 26 R HA 0.510 4.850 4.340 -0.000 0.000 0.288 26 R C -1.135 175.180 176.300 0.024 0.000 0.980 26 R CA -0.602 55.528 56.100 0.049 0.000 0.891 26 R CB 3.035 33.339 30.300 0.007 0.000 1.188 26 R HN -0.230 nan 8.270 nan 0.000 0.450 27 V N 2.595 122.536 119.914 0.045 0.000 2.409 27 V HA 0.277 4.397 4.120 -0.000 0.000 0.291 27 V C -0.748 175.389 176.094 0.071 0.000 1.020 27 V CA -0.848 61.485 62.300 0.055 0.000 0.848 27 V CB 1.373 33.259 31.823 0.105 0.000 0.990 27 V HN 0.707 nan 8.190 nan 0.000 0.430 28 H N 4.545 123.557 119.070 -0.098 0.000 2.495 28 H HA 0.737 5.293 4.556 -0.000 0.000 0.348 28 H C -1.155 174.223 175.328 0.084 0.000 1.113 28 H CA -0.597 55.458 56.048 0.012 0.000 1.195 28 H CB 1.528 31.311 29.762 0.034 0.000 1.521 28 H HN 0.608 nan 8.280 nan 0.000 0.509 29 I N 4.074 124.348 120.570 -0.494 0.000 2.436 29 I HA 0.169 4.338 4.170 -0.000 0.000 0.289 29 I C -0.956 174.946 176.117 -0.358 0.000 1.010 29 I CA -0.703 60.441 61.300 -0.259 0.000 1.098 29 I CB 1.749 39.696 38.000 -0.088 0.000 1.266 29 I HN 0.646 nan 8.210 nan 0.000 0.434 30 D N 6.664 126.997 120.400 -0.112 0.000 2.440 30 D HA 0.364 5.004 4.640 -0.000 0.000 0.239 30 D C -1.178 175.135 176.300 0.023 0.000 1.084 30 D CA -0.413 53.590 54.000 0.005 0.000 0.843 30 D CB 1.335 42.221 40.800 0.145 0.000 1.097 30 D HN 0.138 nan 8.370 nan 0.000 0.531 31 L N 3.673 124.906 121.223 0.016 0.000 2.305 31 L HA 0.604 4.943 4.340 -0.000 0.000 0.281 31 L C 1.078 177.927 176.870 -0.035 0.000 1.085 31 L CA 0.548 55.388 54.840 0.000 0.000 0.813 31 L CB 0.871 42.933 42.059 0.005 0.000 1.157 31 L HN 0.710 nan 8.230 nan 0.000 0.436 32 G N 2.612 111.382 108.800 -0.051 0.000 2.289 32 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.280 32 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.280 32 G C 0.793 175.611 174.900 -0.136 0.000 1.089 32 G CA 0.597 45.630 45.100 -0.111 0.000 0.939 32 G HN 0.866 nan 8.290 nan 0.000 0.499 33 T N -0.911 113.589 114.554 -0.091 0.000 2.881 33 T HA 0.297 4.647 4.350 -0.000 0.000 0.270 33 T C 2.449 177.053 174.700 -0.161 0.000 1.068 33 T CA 2.884 64.934 62.100 -0.083 0.000 1.131 33 T CB -0.472 68.394 68.868 -0.003 0.000 0.871 33 T HN 2.474 nan 8.240 nan 0.000 0.479 34 G N 1.237 109.903 108.800 -0.225 0.000 2.527 34 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.262 34 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.262 34 G C 0.258 175.007 174.900 -0.252 0.000 1.153 34 G CA 0.531 45.468 45.100 -0.271 0.000 0.954 34 G HN 0.624 nan 8.290 nan 0.000 0.552 35 D N 1.112 121.387 120.400 -0.207 0.000 2.328 35 D HA 0.415 5.055 4.640 -0.000 0.000 0.226 35 D C 1.835 178.000 176.300 -0.225 0.000 1.066 35 D CA 1.275 55.157 54.000 -0.197 0.000 0.861 35 D CB -0.224 40.505 40.800 -0.119 0.000 0.912 35 D HN 2.158 nan 8.370 nan 0.000 0.521 36 G N 0.568 109.228 108.800 -0.234 0.000 2.184 36 G HA2 -0.434 3.526 3.960 -0.000 0.000 0.264 36 G HA3 -0.434 3.526 3.960 -0.000 0.000 0.264 36 G C 1.299 176.263 174.900 0.107 0.000 0.975 36 G CA 0.390 45.410 45.100 -0.134 0.000 0.642 36 G HN 0.419 nan 8.290 nan 0.000 0.536 37 R N -0.157 120.366 120.500 0.039 0.000 2.093 37 R HA 0.004 4.344 4.340 -0.000 0.000 0.224 37 R C 2.351 178.727 176.300 0.128 0.000 1.101 37 R CA 1.154 57.307 56.100 0.089 0.000 0.979 37 R CB -0.291 30.026 30.300 0.029 0.000 0.877 37 R HN 0.403 nan 8.270 nan 0.000 0.441 38 N N 1.017 119.769 118.700 0.086 0.000 2.120 38 N HA -0.157 4.583 4.740 -0.000 0.000 0.188 38 N C 1.782 177.328 175.510 0.060 0.000 1.024 38 N CA 1.173 54.287 53.050 0.107 0.000 0.852 38 N CB -0.112 38.409 38.487 0.057 0.000 1.003 38 N HN 0.212 nan 8.380 nan 0.000 0.424 39 I N -0.221 120.389 120.570 0.067 0.000 2.353 39 I HA -0.257 3.913 4.170 -0.000 0.000 0.248 39 I C 2.021 178.080 176.117 -0.097 0.000 1.119 39 I CA 0.678 61.960 61.300 -0.031 0.000 1.417 39 I CB -0.145 37.938 38.000 0.138 0.000 1.078 39 I HN 0.077 nan 8.210 nan 0.000 0.421 40 Y N 1.966 122.252 120.300 -0.023 0.000 2.165 40 Y HA -0.360 4.190 4.550 -0.000 0.000 0.286 40 Y C 2.577 178.426 175.900 -0.084 0.000 1.155 40 Y CA 2.216 60.298 58.100 -0.029 0.000 1.164 40 Y CB -0.201 38.287 38.460 0.046 0.000 0.978 40 Y HN 0.030 nan 8.280 nan 0.000 0.513 41 K N -0.541 119.850 120.400 -0.014 0.000 2.001 41 K HA -0.162 4.158 4.320 -0.000 0.000 0.208 41 K C 1.882 178.353 176.600 -0.216 0.000 1.048 41 K CA 1.491 57.727 56.287 -0.085 0.000 0.932 41 K CB -0.381 32.121 32.500 0.004 0.000 0.715 41 K HN 0.219 nan 8.250 nan 0.000 0.437 42 L N 1.309 122.356 121.223 -0.293 0.000 2.013 42 L HA -0.181 4.159 4.340 -0.000 0.000 0.212 42 L C 2.522 179.057 176.870 -0.557 0.000 1.073 42 L CA 2.205 56.753 54.840 -0.487 0.000 0.753 42 L CB -1.391 40.186 42.059 -0.804 0.000 0.890 42 L HN 0.370 nan 8.230 nan 0.000 0.432 43 A N -1.059 121.378 122.820 -0.638 0.000 1.933 43 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 43 A C 2.360 179.839 177.584 -0.175 0.000 1.175 43 A CA 1.825 53.691 52.037 -0.284 0.000 0.628 43 A CB -0.714 18.138 19.000 -0.246 0.000 0.814 43 A HN 0.360 nan 8.150 nan 0.000 0.444 44 I N -0.094 120.288 120.570 -0.314 0.000 2.353 44 I HA -0.149 4.021 4.170 -0.000 0.000 0.248 44 I C 1.241 177.291 176.117 -0.111 0.000 1.119 44 I CA 1.195 62.349 61.300 -0.244 0.000 1.417 44 I CB -0.122 37.666 38.000 -0.354 0.000 1.078 44 I HN 0.204 nan 8.210 nan 0.000 0.421 45 N N 1.083 119.723 118.700 -0.101 0.000 2.461 45 N HA 0.048 4.787 4.740 -0.000 0.000 0.188 45 N C -0.219 175.298 175.510 0.012 0.000 1.134 45 N CA 1.069 54.093 53.050 -0.044 0.000 0.878 45 N CB -0.255 38.199 38.487 -0.056 0.000 0.972 45 N HN 0.564 nan 8.380 nan 0.000 0.456 46 D N 0.309 120.745 120.400 0.060 0.000 2.846 46 D HA 0.141 4.781 4.640 -0.000 0.000 0.279 46 D C 0.495 176.885 176.300 0.150 0.000 1.222 46 D CA -0.448 53.633 54.000 0.136 0.000 0.769 46 D CB 0.047 nan 40.800 nan 0.000 1.299 46 D HN -0.200 nan 8.370 nan 0.000 0.537 47 Q N -0.336 119.535 119.800 0.118 0.000 2.561 47 Q HA -0.009 4.331 4.340 -0.000 0.000 0.217 47 Q C 0.820 176.993 176.000 0.288 0.000 0.980 47 Q CA 0.580 56.483 55.803 0.167 0.000 0.927 47 Q CB -0.101 28.718 28.738 0.136 0.000 0.980 47 Q HN 0.736 nan 8.270 nan 0.000 0.525 48 N N -0.420 118.413 118.700 0.222 0.000 2.177 48 N HA 0.054 4.794 4.740 -0.000 0.000 0.218 48 N C -0.644 174.994 175.510 0.214 0.000 1.182 48 N CA 0.045 53.286 53.050 0.318 0.000 0.882 48 N CB 0.933 39.525 38.487 0.175 0.000 1.052 48 N HN -0.034 nan 8.380 nan 0.000 0.519 49 T N 0.359 114.868 114.554 -0.074 0.000 2.823 49 T HA 0.273 4.623 4.350 -0.000 0.000 0.279 49 T C -0.857 173.383 174.700 -0.766 0.000 0.998 49 T CA -0.395 61.467 62.100 -0.398 0.000 0.994 49 T CB 1.569 70.019 68.868 -0.696 0.000 0.960 49 T HN -0.026 nan 8.240 nan 0.000 0.448 50 F N 3.799 123.231 119.950 -0.863 0.000 2.421 50 F HA 0.488 5.015 4.527 -0.000 0.000 0.358 50 F C -0.970 174.482 175.800 -0.580 0.000 1.115 50 F CA -1.166 56.316 58.000 -0.863 0.000 1.160 50 F CB 0.133 38.788 39.000 -0.575 0.000 1.123 50 F HN 0.480 nan 8.300 nan 0.000 0.508 51 Y N 6.061 125.897 120.300 -0.773 0.000 2.352 51 Y HA 0.610 5.159 4.550 -0.000 0.000 0.326 51 Y C -0.026 175.499 175.900 -0.626 0.000 1.166 51 Y CA -0.829 56.997 58.100 -0.457 0.000 1.182 51 Y CB 1.249 39.552 38.460 -0.262 0.000 1.216 51 Y HN 0.324 nan 8.280 nan 0.000 0.474 52 I N 2.209 122.719 120.570 -0.100 0.000 2.529 52 I HA 0.372 4.542 4.170 -0.000 0.000 0.284 52 I C -0.209 175.951 176.117 0.071 0.000 1.088 52 I CA -0.576 60.675 61.300 -0.081 0.000 1.062 52 I CB 1.849 39.841 38.000 -0.014 0.000 1.218 52 I HN 0.773 nan 8.210 nan 0.000 0.442 53 G N 7.396 116.306 108.800 0.183 0.000 2.370 53 G HA2 0.747 4.707 3.960 -0.000 0.000 0.317 53 G HA3 0.747 4.707 3.960 -0.000 0.000 0.317 53 G C -0.704 174.326 174.900 0.216 0.000 1.162 53 G CA -0.373 44.888 45.100 0.268 0.000 0.922 53 G HN 0.471 nan 8.290 nan 0.000 0.454 54 I N 2.215 122.845 120.570 0.100 0.000 2.377 54 I HA 0.457 4.627 4.170 -0.000 0.000 0.293 54 I C -0.675 175.447 176.117 0.009 0.000 0.987 54 I CA -0.583 60.754 61.300 0.060 0.000 1.185 54 I CB 2.033 40.057 38.000 0.040 0.000 1.341 54 I HN 0.312 nan 8.210 nan 0.000 0.455 55 D N 7.385 127.783 120.400 -0.004 0.000 2.717 55 D HA 0.274 4.914 4.640 -0.000 0.000 0.223 55 D C -2.496 173.789 176.300 -0.025 0.000 1.240 55 D CA -1.222 52.750 54.000 -0.045 0.000 0.801 55 D CB 3.721 44.457 40.800 -0.108 0.000 1.556 55 D HN 0.155 nan 8.370 nan 0.000 0.462 56 P HA 0.154 nan 4.420 nan 0.000 0.267 56 P C 0.061 177.347 177.300 -0.023 0.000 1.289 56 P CA 0.085 63.181 63.100 -0.006 0.000 0.866 56 P CB 0.850 32.556 31.700 0.011 0.000 1.309 57 V N 3.216 123.097 119.914 -0.055 0.000 2.275 57 V HA 0.135 4.255 4.120 -0.000 0.000 0.272 57 V C 1.714 177.724 176.094 -0.140 0.000 1.028 57 V CA -0.439 61.808 62.300 -0.088 0.000 0.810 57 V CB 1.007 32.778 31.823 -0.087 0.000 1.043 57 V HN 0.085 nan 8.190 nan 0.000 0.453 58 K N 2.200 122.515 120.400 -0.141 0.000 2.365 58 K HA -0.066 4.254 4.320 -0.000 0.000 0.199 58 K C 1.037 177.343 176.600 -0.489 0.000 1.045 58 K CA 0.984 57.186 56.287 -0.143 0.000 0.962 58 K CB 0.421 32.960 32.500 0.065 0.000 0.759 58 K HN 0.485 nan 8.250 nan 0.000 0.469 59 E N 1.572 121.388 120.200 -0.639 0.000 2.150 59 E HA -0.081 4.269 4.350 -0.000 0.000 0.193 59 E C 1.405 177.693 176.600 -0.521 0.000 0.985 59 E CA 0.870 56.704 56.400 -0.944 0.000 0.814 59 E CB -0.101 29.236 29.700 -0.605 0.000 0.752 59 E HN 0.380 nan 8.360 nan 0.000 0.466 60 N N -0.068 118.439 118.700 -0.322 0.000 2.443 60 N HA -0.116 4.623 4.740 -0.000 0.000 0.184 60 N C 1.122 176.504 175.510 -0.212 0.000 1.037 60 N CA 0.814 53.729 53.050 -0.225 0.000 0.896 60 N CB 0.072 38.432 38.487 -0.212 0.000 0.959 60 N HN 0.237 nan 8.380 nan 0.000 0.442 61 L N -1.002 120.096 121.223 -0.208 0.000 2.616 61 L HA 0.199 4.538 4.340 -0.000 0.000 0.229 61 L C 1.330 178.228 176.870 0.046 0.000 1.110 61 L CA -0.189 54.506 54.840 -0.241 0.000 0.884 61 L CB -0.050 41.743 42.059 -0.443 0.000 1.115 61 L HN -0.149 nan 8.230 nan 0.000 0.481 62 F N 1.229 121.112 119.950 -0.111 0.000 2.091 62 F HA -0.258 4.268 4.527 -0.000 0.000 0.299 62 F C 2.283 178.061 175.800 -0.037 0.000 1.103 62 F CA 1.248 59.219 58.000 -0.048 0.000 1.228 62 F CB -0.719 38.262 39.000 -0.032 0.000 0.984 62 F HN 0.191 nan 8.300 nan 0.000 0.477 63 D N -0.108 120.374 120.400 0.138 0.000 2.123 63 D HA -0.166 4.473 4.640 -0.000 0.000 0.196 63 D C 2.503 178.810 176.300 0.012 0.000 0.992 63 D CA 1.177 55.206 54.000 0.049 0.000 0.833 63 D CB -0.158 40.648 40.800 0.009 0.000 0.954 63 D HN 0.159 nan 8.370 nan 0.000 0.455 64 I N 0.415 120.987 120.570 0.004 0.000 2.385 64 I HA -0.124 4.046 4.170 -0.000 0.000 0.244 64 I C 2.511 178.737 176.117 0.182 0.000 1.089 64 I CA 0.526 61.829 61.300 0.005 0.000 1.410 64 I CB -1.194 36.799 38.000 -0.011 0.000 1.117 64 I HN -0.064 nan 8.210 nan 0.000 0.429 65 S N 0.824 116.711 115.700 0.311 0.000 2.413 65 S HA -0.293 4.177 4.470 -0.000 0.000 0.237 65 S C 2.015 176.722 174.600 0.178 0.000 1.044 65 S CA 1.867 60.316 58.200 0.416 0.000 1.024 65 S CB -0.249 63.173 63.200 0.369 0.000 0.829 65 S HN 0.362 nan 8.310 nan 0.000 0.475 66 K N 0.160 120.614 120.400 0.090 0.000 2.365 66 K HA 0.092 4.412 4.320 -0.000 0.000 0.197 66 K C 2.183 178.800 176.600 0.029 0.000 1.042 66 K CA 0.628 56.932 56.287 0.028 0.000 0.987 66 K CB -0.021 32.477 32.500 -0.004 0.000 0.779 66 K HN 0.397 nan 8.250 nan 0.000 0.484 67 K N 1.061 121.480 120.400 0.032 0.000 2.202 67 K HA -0.013 4.307 4.320 -0.000 0.000 0.201 67 K C 1.850 178.494 176.600 0.073 0.000 1.051 67 K CA 0.636 56.928 56.287 0.008 0.000 0.977 67 K CB 0.108 32.544 32.500 -0.106 0.000 0.792 67 K HN 0.191 nan 8.250 nan 0.000 0.469 68 I N -1.617 119.025 120.570 0.119 0.000 3.251 68 I HA 0.054 4.224 4.170 -0.000 0.000 0.277 68 I C 1.653 177.823 176.117 0.087 0.000 1.268 68 I CA 0.658 62.050 61.300 0.152 0.000 1.449 68 I CB 0.106 38.189 38.000 0.139 0.000 1.083 68 I HN 0.028 nan 8.210 nan 0.000 0.464 69 I N 0.609 121.221 120.570 0.069 0.000 3.860 69 I HA 0.111 4.281 4.170 -0.000 0.000 0.319 69 I C 1.175 177.319 176.117 0.044 0.000 1.279 69 I CA -0.052 61.278 61.300 0.049 0.000 1.220 69 I CB 0.004 38.026 38.000 0.037 0.000 1.027 69 I HN 0.170 nan 8.210 nan 0.000 0.428 70 K N 1.119 121.549 120.400 0.050 0.000 2.159 70 K HA 0.005 4.325 4.320 -0.000 0.000 0.242 70 K C 0.209 176.838 176.600 0.048 0.000 1.043 70 K CA -0.154 56.160 56.287 0.044 0.000 0.856 70 K CB 0.374 32.902 32.500 0.047 0.000 1.072 70 K HN -0.152 nan 8.250 nan 0.000 0.514 71 K N 1.282 121.706 120.400 0.041 0.000 2.319 71 K HA 0.023 4.343 4.320 -0.000 0.000 0.265 71 K C -1.889 174.740 176.600 0.049 0.000 1.000 71 K CA -1.219 55.093 56.287 0.040 0.000 0.943 71 K CB 0.330 32.849 32.500 0.032 0.000 0.950 71 K HN 0.189 nan 8.250 nan 0.000 0.485 72 P HA -0.080 nan 4.420 nan 0.000 0.217 72 P C 0.353 177.681 177.300 0.047 0.000 1.151 72 P CA 1.072 64.203 63.100 0.051 0.000 0.828 72 P CB 0.258 31.985 31.700 0.045 0.000 0.788 73 S N -0.147 115.576 115.700 0.038 0.000 2.440 73 S HA -0.101 4.369 4.470 -0.000 0.000 0.238 73 S C 1.293 175.916 174.600 0.038 0.000 1.010 73 S CA 1.204 59.424 58.200 0.034 0.000 0.972 73 S CB -0.581 62.635 63.200 0.027 0.000 0.774 73 S HN 0.243 nan 8.310 nan 0.000 0.501 74 K N 0.076 120.502 120.400 0.044 0.000 2.537 74 K HA 0.358 4.678 4.320 -0.000 0.000 0.206 74 K C 0.892 177.530 176.600 0.064 0.000 1.041 74 K CA 0.474 56.788 56.287 0.045 0.000 1.090 74 K CB 0.894 33.415 32.500 0.035 0.000 0.833 74 K HN 0.403 nan 8.250 nan 0.000 0.493 75 G N 0.837 109.689 108.800 0.086 0.000 2.179 75 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.220 75 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.220 75 G C 0.500 175.502 174.900 0.171 0.000 0.990 75 G CA -0.334 44.853 45.100 0.144 0.000 0.646 75 G HN 0.459 nan 8.290 nan 0.000 0.517 76 G N -0.466 108.401 108.800 0.112 0.000 2.554 76 G HA2 0.565 4.525 3.960 -0.000 0.000 0.238 76 G HA3 0.565 4.525 3.960 -0.000 0.000 0.238 76 G C -0.397 174.563 174.900 0.100 0.000 1.259 76 G CA 0.246 45.408 45.100 0.104 0.000 0.843 76 G HN 0.685 nan 8.290 nan 0.000 0.582 77 L N -0.078 121.202 121.223 0.094 0.000 2.303 77 L HA 0.667 5.006 4.340 -0.000 0.000 0.256 77 L C 0.909 177.820 176.870 0.069 0.000 1.034 77 L CA -0.346 54.531 54.840 0.062 0.000 0.832 77 L CB 2.306 44.384 42.059 0.031 0.000 1.403 77 L HN 0.657 nan 8.230 nan 0.000 0.419 78 S N -1.366 114.391 115.700 0.094 0.000 2.911 78 S HA 0.149 4.619 4.470 -0.000 0.000 0.261 78 S C 0.132 174.881 174.600 0.248 0.000 1.021 78 S CA -0.171 58.131 58.200 0.169 0.000 1.222 78 S CB -0.293 63.025 63.200 0.197 0.000 1.171 78 S HN 0.658 nan 8.310 nan 0.000 0.669 79 N N 1.247 119.983 118.700 0.060 0.000 2.328 79 N HA 0.227 4.967 4.740 -0.000 0.000 0.247 79 N C -0.576 174.631 175.510 -0.504 0.000 1.165 79 N CA -0.224 52.705 53.050 -0.202 0.000 0.873 79 N CB 0.697 38.965 38.487 -0.365 0.000 1.125 79 N HN 0.274 nan 8.380 nan 0.000 0.513 80 V N 0.235 119.907 119.914 -0.403 0.000 2.656 80 V HA 0.565 4.685 4.120 -0.000 0.000 0.307 80 V C -0.651 175.100 176.094 -0.571 0.000 1.051 80 V CA -1.045 60.921 62.300 -0.556 0.000 0.893 80 V CB 2.051 33.604 31.823 -0.450 0.000 0.999 80 V HN -0.017 nan 8.190 nan 0.000 0.426 81 V N 5.391 124.922 119.914 -0.639 0.000 2.623 81 V HA 0.628 4.748 4.120 -0.000 0.000 0.304 81 V C -1.605 174.313 176.094 -0.293 0.000 1.054 81 V CA -0.379 61.707 62.300 -0.356 0.000 0.882 81 V CB 1.783 33.595 31.823 -0.018 0.000 1.002 81 V HN 0.652 nan 8.190 nan 0.000 0.424 82 F N 5.956 125.917 119.950 0.018 0.000 2.371 82 F HA 0.531 5.058 4.527 -0.000 0.000 0.363 82 F C 0.368 176.189 175.800 0.035 0.000 1.122 82 F CA -0.779 57.236 58.000 0.025 0.000 1.129 82 F CB 1.496 40.520 39.000 0.041 0.000 1.173 82 F HN 0.207 nan 8.300 nan 0.000 0.489 83 V N 5.429 125.472 119.914 0.215 0.000 2.465 83 V HA 0.224 4.344 4.120 -0.000 0.000 0.279 83 V C 0.130 176.288 176.094 0.107 0.000 1.045 83 V CA -0.535 61.840 62.300 0.126 0.000 0.938 83 V CB 1.306 33.178 31.823 0.081 0.000 0.986 83 V HN 0.364 nan 8.190 nan 0.000 0.467 84 I N 5.272 125.894 120.570 0.087 0.000 2.282 84 I HA 0.663 4.833 4.170 -0.000 0.000 0.290 84 I C 0.433 176.578 176.117 0.046 0.000 1.090 84 I CA 0.683 62.022 61.300 0.065 0.000 1.231 84 I CB 0.486 38.531 38.000 0.075 0.000 1.434 84 I HN 0.799 nan 8.210 nan 0.000 0.487 85 A N 4.273 127.114 122.820 0.036 0.000 2.586 85 A HA 0.964 5.283 4.320 -0.000 0.000 0.290 85 A C -1.461 176.139 177.584 0.026 0.000 1.086 85 A CA -0.419 51.636 52.037 0.030 0.000 0.665 85 A CB 0.965 19.982 19.000 0.029 0.000 1.279 85 A HN 0.603 nan 8.150 nan 0.000 0.423 86 A N -0.464 122.373 122.820 0.028 0.000 2.350 86 A HA 0.796 5.116 4.320 -0.000 0.000 0.318 86 A C 1.242 178.844 177.584 0.031 0.000 1.132 86 A CA 0.240 52.298 52.037 0.035 0.000 0.811 86 A CB 0.705 19.734 19.000 0.049 0.000 1.313 86 A HN 2.453 nan 8.150 nan 0.000 0.454 87 A N 0.428 123.274 122.820 0.044 0.000 1.971 87 A HA -0.202 4.118 4.320 -0.000 0.000 0.222 87 A C 1.539 179.095 177.584 -0.047 0.000 1.182 87 A CA 2.200 54.246 52.037 0.015 0.000 0.649 87 A CB -0.536 18.500 19.000 0.061 0.000 0.818 87 A HN 0.888 nan 8.150 nan 0.000 0.458 88 E N 0.097 120.265 120.200 -0.053 0.000 2.476 88 E HA 0.025 4.375 4.350 -0.000 0.000 0.191 88 E C 0.127 176.705 176.600 -0.038 0.000 1.064 88 E CA 0.840 57.181 56.400 -0.098 0.000 0.866 88 E CB -0.393 29.242 29.700 -0.109 0.000 0.952 88 E HN 0.618 nan 8.360 nan 0.000 0.492 89 S N 0.702 116.397 115.700 -0.009 0.000 2.593 89 S HA 0.259 4.729 4.470 -0.000 0.000 0.178 89 S C -0.218 174.395 174.600 0.022 0.000 1.114 89 S CA -0.838 57.368 58.200 0.011 0.000 1.199 89 S CB -0.060 63.152 63.200 0.020 0.000 1.564 89 S HN -0.007 nan 8.310 nan 0.000 0.407 90 L N 2.931 124.166 121.223 0.020 0.000 2.453 90 L HA 0.432 4.772 4.340 -0.000 0.000 0.272 90 L C -2.010 174.881 176.870 0.036 0.000 1.182 90 L CA -1.192 53.663 54.840 0.024 0.000 0.858 90 L CB -0.597 41.476 42.059 0.023 0.000 1.120 90 L HN 0.304 nan 8.230 nan 0.000 0.474 91 P HA 0.048 nan 4.420 nan 0.000 0.271 91 P C 0.758 178.030 177.300 -0.046 0.000 1.216 91 P CA -0.327 62.760 63.100 -0.021 0.000 0.771 91 P CB 0.250 31.890 31.700 -0.099 0.000 0.864 92 F N 1.411 121.371 119.950 0.017 0.000 2.250 92 F HA -0.143 4.384 4.527 -0.000 0.000 0.301 92 F C 1.405 177.215 175.800 0.017 0.000 1.077 92 F CA 1.155 59.163 58.000 0.013 0.000 1.348 92 F CB -1.174 37.831 39.000 0.009 0.000 1.040 92 F HN 0.185 nan 8.300 nan 0.000 0.509 93 E N 1.359 120.972 120.200 -0.979 0.000 2.160 93 E HA -0.130 4.219 4.350 -0.000 0.000 0.195 93 E C 2.064 178.543 176.600 -0.202 0.000 0.991 93 E CA 1.447 57.463 56.400 -0.640 0.000 0.810 93 E CB -0.415 28.926 29.700 -0.598 0.000 0.742 93 E HN 0.539 nan 8.360 nan 0.000 0.466 94 L N 0.356 121.497 121.223 -0.135 0.000 2.492 94 L HA 0.041 4.381 4.340 -0.000 0.000 0.223 94 L C 1.037 177.908 176.870 0.002 0.000 1.132 94 L CA 0.024 54.840 54.840 -0.039 0.000 0.850 94 L CB -0.123 41.924 42.059 -0.019 0.000 0.966 94 L HN 0.020 nan 8.230 nan 0.000 0.454 95 K N 1.725 122.138 120.400 0.021 0.000 2.524 95 K HA -0.175 4.145 4.320 -0.000 0.000 0.279 95 K C 0.425 177.044 176.600 0.032 0.000 0.993 95 K CA 0.403 56.714 56.287 0.041 0.000 1.030 95 K CB 0.127 32.673 32.500 0.077 0.000 0.891 95 K HN 0.085 nan 8.250 nan 0.000 0.488 96 N N 3.255 121.968 118.700 0.020 0.000 2.705 96 N HA -0.233 4.506 4.740 -0.000 0.000 0.255 96 N C -0.206 175.318 175.510 0.022 0.000 1.008 96 N CA 0.780 53.840 53.050 0.016 0.000 0.742 96 N CB -0.962 37.534 38.487 0.016 0.000 0.906 96 N HN 0.668 nan 8.380 nan 0.000 0.541 97 I N -1.351 119.235 120.570 0.026 0.000 4.471 97 I HA 0.343 4.513 4.170 -0.000 0.000 0.326 97 I C 0.594 176.738 176.117 0.046 0.000 1.300 97 I CA 0.286 61.605 61.300 0.033 0.000 1.237 97 I CB 0.206 38.225 38.000 0.032 0.000 1.195 97 I HN 0.418 nan 8.210 nan 0.000 0.427 98 A N 0.494 123.342 122.820 0.047 0.000 2.301 98 A HA 0.271 4.591 4.320 -0.000 0.000 0.312 98 A C 0.270 177.901 177.584 0.079 0.000 1.182 98 A CA -0.397 51.677 52.037 0.062 0.000 0.826 98 A CB 0.343 19.374 19.000 0.052 0.000 1.134 98 A HN 0.255 nan 8.150 nan 0.000 0.501 99 D N 0.565 121.025 120.400 0.100 0.000 2.271 99 D HA 0.029 4.669 4.640 -0.000 0.000 0.206 99 D C 0.548 176.958 176.300 0.183 0.000 0.967 99 D CA 1.603 55.675 54.000 0.120 0.000 0.867 99 D CB 0.312 41.174 40.800 0.103 0.000 0.960 99 D HN 0.630 nan 8.370 nan 0.000 0.509 100 S N -0.358 115.476 115.700 0.222 0.000 2.579 100 S HA 0.667 5.136 4.470 -0.000 0.000 0.272 100 S C -0.848 173.864 174.600 0.187 0.000 1.141 100 S CA -0.894 57.493 58.200 0.313 0.000 0.843 100 S CB 2.303 65.806 63.200 0.505 0.000 1.122 100 S HN -0.007 nan 8.310 nan 0.000 0.468 101 I N 0.988 121.675 120.570 0.195 0.000 2.730 101 I HA 0.701 4.871 4.170 -0.000 0.000 0.298 101 I C -0.547 175.699 176.117 0.214 0.000 1.089 101 I CA -0.502 60.867 61.300 0.115 0.000 1.041 101 I CB 2.423 40.585 38.000 0.271 0.000 1.235 101 I HN 0.725 nan 8.210 nan 0.000 0.423 102 S N 5.171 120.965 115.700 0.158 0.000 2.540 102 S HA 0.746 5.216 4.470 -0.000 0.000 0.275 102 S C -1.184 173.529 174.600 0.188 0.000 1.123 102 S CA -0.444 57.909 58.200 0.256 0.000 0.907 102 S CB 1.399 64.799 63.200 0.332 0.000 1.081 102 S HN 0.417 nan 8.310 nan 0.000 0.476 103 I N 4.337 125.025 120.570 0.196 0.000 2.468 103 I HA 0.401 4.571 4.170 -0.000 0.000 0.284 103 I C -1.260 174.855 176.117 -0.003 0.000 1.038 103 I CA -0.385 60.932 61.300 0.028 0.000 1.083 103 I CB 1.519 39.424 38.000 -0.158 0.000 1.223 103 I HN 0.376 nan 8.210 nan 0.000 0.443 104 L N 7.089 128.292 121.223 -0.032 0.000 2.298 104 L HA 0.514 4.854 4.340 -0.000 0.000 0.284 104 L C -0.607 176.327 176.870 0.107 0.000 1.013 104 L CA -0.686 54.096 54.840 -0.096 0.000 0.824 104 L CB 0.605 42.581 42.059 -0.138 0.000 1.221 104 L HN 0.525 nan 8.230 nan 0.000 0.418 105 F N 2.339 122.307 119.950 0.029 0.000 2.983 105 F HA -0.184 4.343 4.527 -0.000 0.000 0.288 105 F C -1.847 173.978 175.800 0.041 0.000 0.980 105 F CA -0.663 57.428 58.000 0.151 0.000 0.965 105 F CB -1.769 37.379 39.000 0.246 0.000 0.967 105 F HN 0.344 nan 8.300 nan 0.000 0.800 106 P HA 0.328 nan 4.420 nan 0.000 0.275 106 P C -0.317 177.034 177.300 0.086 0.000 1.266 106 P CA 0.087 63.161 63.100 -0.043 0.000 0.793 106 P CB 1.135 32.795 31.700 -0.067 0.000 1.074 107 W N -1.784 119.446 121.300 -0.115 0.000 3.042 107 W HA 0.581 5.241 4.660 -0.000 0.000 0.342 107 W C 0.027 176.431 176.519 -0.191 0.000 1.240 107 W CA -0.368 56.889 57.345 -0.147 0.000 1.166 107 W CB -0.414 28.925 29.460 -0.202 0.000 1.469 107 W HN 0.932 nan 8.180 nan 0.000 0.579 108 G N 1.033 109.877 108.800 0.073 0.000 2.582 108 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.288 108 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.288 108 G C 1.160 175.961 174.900 -0.165 0.000 1.247 108 G CA 2.809 47.851 45.100 -0.098 0.000 0.972 108 G HN 1.879 nan 8.290 nan 0.000 0.557 109 T N -1.240 113.182 114.554 -0.219 0.000 2.624 109 T HA -0.214 4.136 4.350 -0.000 0.000 0.268 109 T C 2.499 176.601 174.700 -0.997 0.000 1.041 109 T CA 3.044 64.817 62.100 -0.545 0.000 1.159 109 T CB -0.345 68.348 68.868 -0.292 0.000 0.863 109 T HN 1.286 nan 8.240 nan 0.000 0.434 110 L N 0.993 121.949 121.223 -0.446 0.000 2.012 110 L HA 0.116 4.455 4.340 -0.000 0.000 0.210 110 L C 2.497 179.245 176.870 -0.202 0.000 1.073 110 L CA 1.739 56.448 54.840 -0.217 0.000 0.748 110 L CB -1.195 40.842 42.059 -0.035 0.000 0.891 110 L HN 0.406 nan 8.230 nan 0.000 0.431 111 L N 0.294 121.433 121.223 -0.139 0.000 1.997 111 L HA -0.283 4.057 4.340 -0.000 0.000 0.216 111 L C 2.541 179.361 176.870 -0.084 0.000 1.074 111 L CA 2.598 57.397 54.840 -0.067 0.000 0.763 111 L CB -0.945 41.103 42.059 -0.018 0.000 0.890 111 L HN 0.682 nan 8.230 nan 0.000 0.434 112 E N -2.371 117.718 120.200 -0.186 0.000 2.152 112 E HA -0.239 4.110 4.350 -0.000 0.000 0.192 112 E C 2.032 178.623 176.600 -0.015 0.000 0.983 112 E CA 1.027 57.358 56.400 -0.116 0.000 0.818 112 E CB -0.745 28.861 29.700 -0.155 0.000 0.758 112 E HN 0.552 nan 8.360 nan 0.000 0.467 113 Y N 1.045 121.338 120.300 -0.011 0.000 2.256 113 Y HA -0.154 4.396 4.550 -0.000 0.000 0.288 113 Y C 2.298 178.166 175.900 -0.053 0.000 1.155 113 Y CA 0.500 58.579 58.100 -0.034 0.000 1.203 113 Y CB -0.732 37.688 38.460 -0.067 0.000 0.980 113 Y HN -0.005 nan 8.280 nan 0.000 0.530 114 V N -0.167 119.775 119.914 0.046 0.000 2.273 114 V HA -0.224 3.895 4.120 -0.000 0.000 0.242 114 V C 2.333 178.607 176.094 0.300 0.000 1.035 114 V CA 1.473 63.772 62.300 -0.002 0.000 1.013 114 V CB -0.637 31.075 31.823 -0.186 0.000 0.652 114 V HN 0.265 nan 8.190 nan 0.000 0.452 115 I N -0.022 120.728 120.570 0.300 0.000 2.208 115 I HA -0.302 3.868 4.170 -0.000 0.000 0.245 115 I C 2.580 179.026 176.117 0.548 0.000 1.097 115 I CA 1.842 63.419 61.300 0.462 0.000 1.363 115 I CB -0.483 37.666 38.000 0.248 0.000 1.051 115 I HN 0.333 nan 8.210 nan 0.000 0.413 116 K N 0.912 121.514 120.400 0.337 0.000 1.977 116 K HA -0.134 4.186 4.320 -0.000 0.000 0.218 116 K C -1.365 175.451 176.600 0.360 0.000 1.051 116 K CA 1.266 57.721 56.287 0.280 0.000 0.953 116 K CB -0.994 31.610 32.500 0.174 0.000 0.727 116 K HN 0.234 nan 8.250 nan 0.000 0.445 117 P HA 0.086 nan 4.420 nan 0.000 0.310 117 P C -1.288 176.080 177.300 0.113 0.000 1.309 117 P CA -0.411 62.785 63.100 0.160 0.000 0.769 117 P CB 0.406 32.126 31.700 0.032 0.000 1.327 118 N N 0.188 118.949 118.700 0.101 0.000 2.511 118 N HA 0.144 4.883 4.740 -0.000 0.000 0.249 118 N C 0.972 176.488 175.510 0.011 0.000 0.971 118 N CA -0.265 52.825 53.050 0.067 0.000 0.938 118 N CB 0.628 39.168 38.487 0.088 0.000 1.131 118 N HN 0.201 nan 8.380 nan 0.000 0.505 119 R N 1.411 121.915 120.500 0.007 0.000 2.081 119 R HA -0.115 4.225 4.340 -0.000 0.000 0.235 119 R C 1.179 177.474 176.300 -0.009 0.000 1.131 119 R CA 1.212 57.312 56.100 0.001 0.000 0.960 119 R CB 0.067 30.366 30.300 -0.002 0.000 0.856 119 R HN 0.596 nan 8.270 nan 0.000 0.436 120 D N 0.659 121.042 120.400 -0.029 0.000 2.097 120 D HA -0.113 4.526 4.640 -0.000 0.000 0.197 120 D C 1.876 178.133 176.300 -0.072 0.000 0.984 120 D CA 1.139 55.112 54.000 -0.044 0.000 0.826 120 D CB 0.128 40.899 40.800 -0.047 0.000 0.973 120 D HN 0.143 nan 8.370 nan 0.000 0.460 121 I N 0.320 120.809 120.570 -0.135 0.000 2.163 121 I HA -0.252 3.918 4.170 -0.000 0.000 0.240 121 I C 2.390 178.455 176.117 -0.086 0.000 1.081 121 I CA 0.317 61.496 61.300 -0.202 0.000 1.353 121 I CB -0.144 37.549 38.000 -0.511 0.000 1.054 121 I HN 0.025 nan 8.210 nan 0.000 0.407 122 L N 0.427 121.631 121.223 -0.032 0.000 2.043 122 L HA -0.284 4.056 4.340 -0.000 0.000 0.212 122 L C 2.771 179.778 176.870 0.228 0.000 1.075 122 L CA 1.995 56.898 54.840 0.105 0.000 0.752 122 L CB -1.098 41.017 42.059 0.093 0.000 0.891 122 L HN 0.285 nan 8.230 nan 0.000 0.432 123 S N -0.715 115.043 115.700 0.097 0.000 2.383 123 S HA -0.210 4.259 4.470 -0.000 0.000 0.229 123 S C 1.917 176.524 174.600 0.012 0.000 1.030 123 S CA 1.566 59.786 58.200 0.033 0.000 1.002 123 S CB -0.282 62.914 63.200 -0.006 0.000 0.829 123 S HN 0.551 nan 8.310 nan 0.000 0.467 124 N N 0.822 119.531 118.700 0.015 0.000 2.188 124 N HA -0.053 4.687 4.740 -0.000 0.000 0.184 124 N C 1.827 177.361 175.510 0.040 0.000 1.018 124 N CA 1.459 54.515 53.050 0.010 0.000 0.858 124 N CB -0.528 37.953 38.487 -0.011 0.000 0.989 124 N HN 0.337 nan 8.380 nan 0.000 0.426 125 V N 1.933 121.905 119.914 0.096 0.000 2.244 125 V HA -0.177 3.943 4.120 -0.000 0.000 0.244 125 V C 2.583 178.774 176.094 0.162 0.000 1.042 125 V CA 1.760 64.161 62.300 0.169 0.000 1.006 125 V CB -1.158 30.817 31.823 0.254 0.000 0.641 125 V HN 0.239 nan 8.190 nan 0.000 0.446 126 A N 0.035 122.922 122.820 0.111 0.000 1.971 126 A HA -0.393 3.927 4.320 -0.000 0.000 0.222 126 A C 1.926 179.396 177.584 -0.190 0.000 1.182 126 A CA 2.609 54.417 52.037 -0.382 0.000 0.649 126 A CB -0.976 17.600 19.000 -0.706 0.000 0.818 126 A HN 0.609 nan 8.150 nan 0.000 0.458 127 D N -0.595 119.757 120.400 -0.080 0.000 2.221 127 D HA -0.080 4.559 4.640 -0.000 0.000 0.204 127 D C 1.665 177.952 176.300 -0.021 0.000 0.982 127 D CA 0.906 54.878 54.000 -0.047 0.000 0.857 127 D CB -0.150 40.642 40.800 -0.014 0.000 0.934 127 D HN 0.528 nan 8.370 nan 0.000 0.475 128 L N -0.372 120.849 121.223 -0.003 0.000 2.395 128 L HA 0.146 4.486 4.340 -0.000 0.000 0.218 128 L C 1.198 178.076 176.870 0.014 0.000 1.130 128 L CA -0.215 54.635 54.840 0.017 0.000 0.826 128 L CB -0.364 41.717 42.059 0.037 0.000 0.941 128 L HN -0.016 nan 8.230 nan 0.000 0.451 129 A N 0.170 122.985 122.820 -0.008 0.000 2.257 129 A HA 0.434 4.754 4.320 -0.000 0.000 0.289 129 A C 0.255 177.839 177.584 0.000 0.000 1.095 129 A CA -0.467 51.572 52.037 0.003 0.000 0.836 129 A CB 0.595 19.583 19.000 -0.020 0.000 1.111 129 A HN 0.071 nan 8.150 nan 0.000 0.497 130 K N -0.183 120.230 120.400 0.022 0.000 2.318 130 K HA 0.459 4.779 4.320 -0.000 0.000 0.243 130 K C 1.853 178.461 176.600 0.014 0.000 1.047 130 K CA 0.159 56.459 56.287 0.021 0.000 0.937 130 K CB 0.223 32.744 32.500 0.036 0.000 1.225 130 K HN 0.666 nan 8.250 nan 0.000 0.506 131 K N 1.074 121.484 120.400 0.016 0.000 2.015 131 K HA -0.281 4.039 4.320 -0.000 0.000 0.220 131 K C 2.309 178.931 176.600 0.036 0.000 1.055 131 K CA 2.755 59.053 56.287 0.017 0.000 0.951 131 K CB -1.863 nan 32.500 nan 0.000 0.725 131 K HN 0.709 nan 8.250 nan 0.000 0.449 132 E N -1.044 119.185 120.200 0.049 0.000 2.002 132 E HA 0.490 4.840 4.350 -0.000 0.000 0.196 132 E C 1.266 177.938 176.600 0.119 0.000 0.974 132 E CA 1.682 58.126 56.400 0.074 0.000 0.853 132 E CB -1.112 nan 29.700 nan 0.000 0.808 132 E HN 2.264 nan 8.360 nan 0.000 0.492 133 A N 0.142 123.038 122.820 0.128 0.000 2.406 133 A HA -0.040 4.280 4.320 -0.000 0.000 0.675 133 A C -0.008 177.729 177.584 0.256 0.000 0.167 133 A CA 0.631 52.766 52.037 0.162 0.000 0.098 133 A CB -2.054 nan 19.000 nan 0.000 3.910 133 A HN 1.144 nan 8.150 nan 0.000 0.539 134 H N 3.543 122.720 119.070 0.178 0.000 2.489 134 H HA 0.693 5.249 4.556 -0.000 0.000 0.322 134 H C 0.054 175.541 175.328 0.265 0.000 1.091 134 H CA 0.349 56.511 56.048 0.190 0.000 1.291 134 H CB 0.653 30.486 29.762 0.119 0.000 1.436 134 H HN 0.951 nan 8.280 nan 0.000 0.480 135 F N 2.481 122.172 119.950 -0.433 0.000 2.611 135 F HA 0.647 5.174 4.527 -0.000 0.000 0.374 135 F C -1.037 174.407 175.800 -0.594 0.000 1.110 135 F CA -0.991 56.816 58.000 -0.322 0.000 1.090 135 F CB 1.544 40.529 39.000 -0.026 0.000 1.388 135 F HN 0.531 nan 8.300 nan 0.000 0.501 136 E N 1.023 120.981 120.200 -0.402 0.000 2.883 136 E HA 0.221 4.570 4.350 -0.000 0.000 0.355 136 E C -2.488 174.238 176.600 0.210 0.000 0.939 136 E CA -0.469 55.753 56.400 -0.296 0.000 0.783 136 E CB 0.847 30.517 29.700 -0.050 0.000 1.361 136 E HN 0.535 nan 8.360 nan 0.000 0.413 137 F N 3.416 123.312 119.950 -0.091 0.000 2.366 137 F HA 0.362 4.888 4.527 -0.000 0.000 0.366 137 F C -0.058 175.651 175.800 -0.150 0.000 1.096 137 F CA -1.069 56.878 58.000 -0.088 0.000 1.060 137 F CB 1.559 40.505 39.000 -0.089 0.000 1.282 137 F HN 0.107 nan 8.300 nan 0.000 0.450 138 V N 3.471 123.397 119.914 0.020 0.000 2.350 138 V HA 0.576 4.696 4.120 -0.000 0.000 0.276 138 V C 0.235 176.243 176.094 -0.144 0.000 1.028 138 V CA -0.423 61.806 62.300 -0.118 0.000 0.860 138 V CB 1.315 32.967 31.823 -0.285 0.000 0.990 138 V HN 0.828 nan 8.190 nan 0.000 0.453 139 T N 0.974 115.564 114.554 0.060 0.000 2.858 139 T HA 0.884 5.233 4.350 -0.000 0.000 0.285 139 T C -0.335 174.612 174.700 0.412 0.000 1.052 139 T CA -0.677 61.550 62.100 0.212 0.000 1.009 139 T CB 2.338 71.346 68.868 0.232 0.000 1.241 139 T HN 0.757 nan 8.240 nan 0.000 0.542 140 T N -0.896 113.907 114.554 0.415 0.000 2.886 140 T HA 0.402 4.752 4.350 -0.000 0.000 0.341 140 T C -2.177 172.726 174.700 0.339 0.000 1.839 140 T CA -0.804 61.517 62.100 0.367 0.000 1.052 140 T CB 0.822 69.865 68.868 0.291 0.000 1.715 140 T HN 0.793 nan 8.240 nan 0.000 0.504 161 A N 0.317 123.124 122.820 -0.021 0.000 2.248 161 A HA 0.013 4.333 4.320 -0.000 0.000 0.210 161 A C 1.594 179.173 177.584 -0.009 0.000 1.174 161 A CA 1.438 53.475 52.037 0.000 0.000 0.750 161 A CB -0.659 18.349 19.000 0.014 0.000 0.780 161 A HN 0.511 nan 8.150 nan 0.000 0.478 162 Y N -1.391 118.740 120.300 -0.281 0.000 2.422 162 Y HA 0.156 4.705 4.550 -0.000 0.000 0.291 162 Y C 1.501 177.206 175.900 -0.325 0.000 1.144 162 Y CA 0.396 58.287 58.100 -0.347 0.000 1.208 162 Y CB -0.343 37.789 38.460 -0.546 0.000 1.195 162 Y HN 0.193 nan 8.280 nan 0.000 0.535 163 F N 0.738 120.282 119.950 -0.678 0.000 2.202 163 F HA -0.161 4.365 4.527 -0.000 0.000 0.301 163 F C 2.104 177.752 175.800 -0.254 0.000 1.082 163 F CA 1.234 58.756 58.000 -0.796 0.000 1.313 163 F CB -0.982 37.695 39.000 -0.538 0.000 1.024 163 F HN 0.088 nan 8.300 nan 0.000 0.495 164 L N -0.392 120.840 121.223 0.015 0.000 2.478 164 L HA 0.004 4.343 4.340 -0.000 0.000 0.223 164 L C 1.352 178.253 176.870 0.052 0.000 1.140 164 L CA 0.025 54.901 54.840 0.062 0.000 0.842 164 L CB -0.566 41.531 42.059 0.062 0.000 0.953 164 L HN 0.095 nan 8.230 nan 0.000 0.452 165 S N -0.518 115.194 115.700 0.022 0.000 2.568 165 S HA -0.015 4.455 4.470 -0.000 0.000 0.282 165 S C 1.193 175.843 174.600 0.084 0.000 1.338 165 S CA -0.599 57.639 58.200 0.064 0.000 1.045 165 S CB 0.932 64.199 63.200 0.111 0.000 0.873 165 S HN 0.147 nan 8.310 nan 0.000 0.516 166 E N 1.931 122.177 120.200 0.077 0.000 2.204 166 E HA -0.188 4.162 4.350 -0.000 0.000 0.195 166 E C 1.888 178.530 176.600 0.071 0.000 0.990 166 E CA 1.151 57.592 56.400 0.068 0.000 0.821 166 E CB -0.454 29.279 29.700 0.054 0.000 0.750 166 E HN 0.893 nan 8.360 nan 0.000 0.477 167 Q N -0.214 119.643 119.800 0.096 0.000 1.993 167 Q HA -0.196 4.144 4.340 -0.000 0.000 0.202 167 Q C 2.098 178.153 176.000 0.092 0.000 0.984 167 Q CA 1.328 57.194 55.803 0.106 0.000 0.837 167 Q CB -0.233 28.600 28.738 0.157 0.000 0.902 167 Q HN 0.288 nan 8.270 nan 0.000 0.423 168 Y N 1.188 121.475 120.300 -0.022 0.000 2.256 168 Y HA -0.250 4.300 4.550 -0.000 0.000 0.288 168 Y C 2.243 178.127 175.900 -0.027 0.000 1.155 168 Y CA 1.974 60.014 58.100 -0.100 0.000 1.203 168 Y CB 0.040 38.234 38.460 -0.444 0.000 0.980 168 Y HN 0.016 nan 8.280 nan 0.000 0.530 169 K N -0.496 119.938 120.400 0.056 0.000 2.155 169 K HA -0.064 4.256 4.320 -0.000 0.000 0.203 169 K C 2.101 178.684 176.600 -0.029 0.000 1.052 169 K CA 0.972 57.276 56.287 0.029 0.000 0.948 169 K CB -0.197 32.349 32.500 0.077 0.000 0.728 169 K HN 0.328 nan 8.250 nan 0.000 0.448 170 A N 1.019 123.827 122.820 -0.021 0.000 1.935 170 A HA -0.059 4.261 4.320 -0.000 0.000 0.214 170 A C 1.734 179.288 177.584 -0.050 0.000 1.178 170 A CA 0.919 52.943 52.037 -0.021 0.000 0.640 170 A CB -0.241 18.762 19.000 0.004 0.000 0.825 170 A HN 0.367 nan 8.150 nan 0.000 0.447 171 E N -0.507 119.644 120.200 -0.081 0.000 2.051 171 E HA -0.190 4.159 4.350 -0.000 0.000 0.192 171 E C 1.861 178.373 176.600 -0.147 0.000 0.991 171 E CA 1.170 57.508 56.400 -0.103 0.000 0.799 171 E CB -0.229 29.405 29.700 -0.109 0.000 0.748 171 E HN 0.418 nan 8.360 nan 0.000 0.449 172 L N 0.742 121.811 121.223 -0.256 0.000 2.017 172 L HA -0.179 4.160 4.340 -0.000 0.000 0.208 172 L C 2.468 179.300 176.870 -0.064 0.000 1.073 172 L CA 1.618 56.338 54.840 -0.201 0.000 0.745 172 L CB -0.680 41.205 42.059 -0.291 0.000 0.894 172 L HN 0.004 nan 8.230 nan 0.000 0.432 173 S N -0.709 114.949 115.700 -0.070 0.000 2.383 173 S HA -0.192 4.278 4.470 -0.000 0.000 0.229 173 S C 1.863 176.432 174.600 -0.053 0.000 1.030 173 S CA 1.342 59.507 58.200 -0.058 0.000 1.002 173 S CB -0.359 62.816 63.200 -0.042 0.000 0.829 173 S HN 0.559 nan 8.310 nan 0.000 0.467 174 N N 1.624 120.300 118.700 -0.041 0.000 2.060 174 N HA -0.072 4.668 4.740 -0.000 0.000 0.195 174 N C 1.653 177.144 175.510 -0.032 0.000 1.028 174 N CA 1.696 54.727 53.050 -0.032 0.000 0.861 174 N CB -0.885 37.587 38.487 -0.024 0.000 1.029 174 N HN 0.362 nan 8.380 nan 0.000 0.428 175 S N -0.885 114.810 115.700 -0.008 0.000 2.607 175 S HA 0.224 4.693 4.470 -0.000 0.000 0.224 175 S C 1.474 176.030 174.600 -0.073 0.000 0.969 175 S CA 0.616 58.830 58.200 0.023 0.000 0.927 175 S CB 0.173 63.457 63.200 0.140 0.000 0.772 175 S HN 0.658 nan 8.310 nan 0.000 0.533 176 G N 0.819 109.536 108.800 -0.139 0.000 2.176 176 G HA2 -0.231 3.728 3.960 -0.000 0.000 0.232 176 G HA3 -0.231 3.728 3.960 -0.000 0.000 0.232 176 G C -0.064 174.541 174.900 -0.492 0.000 0.986 176 G CA -0.574 44.347 45.100 -0.298 0.000 0.643 176 G HN 0.462 nan 8.290 nan 0.000 0.522 177 F N 2.715 122.442 119.950 -0.372 0.000 2.421 177 F HA 0.596 5.122 4.527 -0.000 0.000 0.358 177 F C 0.996 176.550 175.800 -0.411 0.000 1.115 177 F CA -0.716 56.891 58.000 -0.655 0.000 1.160 177 F CB 0.842 39.111 39.000 -1.218 0.000 1.123 177 F HN -0.159 nan 8.300 nan 0.000 0.508 178 R N 4.678 125.045 120.500 -0.221 0.000 2.221 178 R HA 0.387 4.727 4.340 -0.000 0.000 0.327 178 R C -0.441 175.910 176.300 0.086 0.000 1.033 178 R CA -0.573 55.419 56.100 -0.179 0.000 0.887 178 R CB 0.902 30.878 30.300 -0.539 0.000 1.057 178 R HN 0.683 nan 8.270 nan 0.000 0.455 179 I N 3.422 124.077 120.570 0.142 0.000 2.452 179 I HA -0.062 4.107 4.170 -0.000 0.000 0.287 179 I C 0.797 176.978 176.117 0.106 0.000 1.079 179 I CA 0.268 61.669 61.300 0.167 0.000 1.387 179 I CB 0.631 38.722 38.000 0.153 0.000 1.404 179 I HN 0.404 nan 8.210 nan 0.000 0.522 180 D N 3.439 123.885 120.400 0.077 0.000 2.259 180 D HA 0.036 4.676 4.640 -0.000 0.000 0.216 180 D C 0.071 176.398 176.300 0.044 0.000 0.961 180 D CA 1.063 55.118 54.000 0.093 0.000 0.878 180 D CB 0.235 41.105 40.800 0.117 0.000 1.009 180 D HN 0.524 nan 8.370 nan 0.000 0.490 181 D N -0.937 119.461 120.400 -0.002 0.000 2.753 181 D HA 0.437 5.077 4.640 -0.000 0.000 0.224 181 D C -1.631 174.655 176.300 -0.024 0.000 1.213 181 D CA -0.548 53.447 54.000 -0.008 0.000 0.833 181 D CB 2.403 43.192 40.800 -0.019 0.000 1.607 181 D HN -0.341 nan 8.370 nan 0.000 0.463 182 V N 3.021 122.941 119.914 0.011 0.000 2.686 182 V HA 0.575 4.695 4.120 -0.000 0.000 0.306 182 V C -0.826 175.298 176.094 0.050 0.000 1.065 182 V CA -0.709 61.611 62.300 0.032 0.000 0.894 182 V CB 1.965 33.842 31.823 0.090 0.000 1.004 182 V HN 0.544 nan 8.190 nan 0.000 0.424 183 K N 3.278 123.707 120.400 0.048 0.000 2.619 183 K HA 0.366 4.686 4.320 -0.000 0.000 0.251 183 K C -0.732 175.884 176.600 0.026 0.000 0.987 183 K CA -0.539 55.761 56.287 0.021 0.000 0.844 183 K CB 1.932 34.400 32.500 -0.054 0.000 1.237 183 K HN 0.824 nan 8.250 nan 0.000 0.447 184 E N 5.202 125.434 120.200 0.053 0.000 2.299 184 E HA 0.150 4.500 4.350 -0.000 0.000 0.272 184 E C -0.905 175.624 176.600 -0.119 0.000 1.043 184 E CA -0.075 56.288 56.400 -0.061 0.000 0.895 184 E CB 0.517 30.194 29.700 -0.037 0.000 1.011 184 E HN 0.420 nan 8.360 nan 0.000 0.432 185 L N 3.505 124.636 121.223 -0.152 0.000 2.260 185 L HA 0.522 4.862 4.340 -0.000 0.000 0.265 185 L C -0.261 176.661 176.870 0.087 0.000 1.015 185 L CA -0.971 53.814 54.840 -0.091 0.000 0.826 185 L CB 1.536 43.411 42.059 -0.306 0.000 1.373 185 L HN 0.652 nan 8.230 nan 0.000 0.450 186 D N -2.328 118.171 120.400 0.166 0.000 2.614 186 D HA 0.182 4.822 4.640 -0.000 0.000 0.264 186 D C 0.047 176.488 176.300 0.235 0.000 1.092 186 D CA -0.728 53.428 54.000 0.260 0.000 1.071 186 D CB 0.513 41.386 40.800 0.122 0.000 1.443 186 D HN 0.363 nan 8.370 nan 0.000 0.528 187 N N -0.225 118.627 118.700 0.254 0.000 2.184 187 N HA -0.190 4.550 4.740 -0.000 0.000 0.190 187 N C 1.096 176.563 175.510 -0.071 0.000 1.011 187 N CA 1.114 54.217 53.050 0.089 0.000 0.867 187 N CB 0.067 38.620 38.487 0.111 0.000 0.993 187 N HN 0.450 nan 8.380 nan 0.000 0.433 188 E N 0.900 121.093 120.200 -0.011 0.000 2.070 188 E HA -0.207 4.143 4.350 -0.000 0.000 0.197 188 E C 1.781 178.341 176.600 -0.066 0.000 1.004 188 E CA 0.896 57.272 56.400 -0.041 0.000 0.805 188 E CB -0.736 28.967 29.700 0.004 0.000 0.744 188 E HN 0.512 nan 8.360 nan 0.000 0.451 189 Y N 1.451 121.668 120.300 -0.137 0.000 2.151 189 Y HA -0.244 4.306 4.550 -0.000 0.000 0.284 189 Y C 2.201 177.971 175.900 -0.216 0.000 1.166 189 Y CA 1.362 59.370 58.100 -0.153 0.000 1.163 189 Y CB -0.361 38.040 38.460 -0.099 0.000 0.974 189 Y HN -0.152 nan 8.280 nan 0.000 0.511 190 V N 0.665 120.347 119.914 -0.386 0.000 2.548 190 V HA -0.256 3.864 4.120 -0.000 0.000 0.249 190 V C 2.015 177.835 176.094 -0.456 0.000 1.055 190 V CA 2.040 64.087 62.300 -0.422 0.000 1.065 190 V CB -0.587 30.921 31.823 -0.525 0.000 0.681 190 V HN 0.319 nan 8.190 nan 0.000 0.462 191 K N 0.962 121.093 120.400 -0.449 0.000 2.589 191 K HA -0.210 4.110 4.320 -0.000 0.000 0.195 191 K C 1.976 178.352 176.600 -0.374 0.000 1.040 191 K CA 1.101 57.132 56.287 -0.428 0.000 0.950 191 K CB -0.182 32.095 32.500 -0.372 0.000 0.781 191 K HN 0.743 nan 8.250 nan 0.000 0.486 192 Q N 0.012 119.486 119.800 -0.544 0.000 2.444 192 Q HA 0.012 4.352 4.340 -0.000 0.000 0.206 192 Q C -0.270 175.344 176.000 -0.643 0.000 0.948 192 Q CA 0.281 55.727 55.803 -0.595 0.000 0.946 192 Q CB 0.149 28.449 28.738 -0.731 0.000 1.027 192 Q HN 0.029 nan 8.270 nan 0.000 0.513 193 F N 0.521 120.336 119.950 -0.224 0.000 2.450 193 F HA 0.374 4.901 4.527 -0.000 0.000 0.328 193 F C 0.867 176.576 175.800 -0.151 0.000 1.068 193 F CA -1.446 56.449 58.000 -0.174 0.000 1.007 193 F CB 0.977 39.859 39.000 -0.197 0.000 1.251 193 F HN -0.128 nan 8.300 nan 0.000 0.492 194 N N -0.783 117.988 118.700 0.118 0.000 2.197 194 N HA -0.001 4.739 4.740 -0.000 0.000 0.201 194 N C -0.283 175.244 175.510 0.029 0.000 1.148 194 N CA 0.120 53.201 53.050 0.052 0.000 0.883 194 N CB 0.193 38.722 38.487 0.071 0.000 1.012 194 N HN 0.507 nan 8.380 nan 0.000 0.507 195 S N 0.599 116.307 115.700 0.012 0.000 2.549 195 S HA 0.061 4.530 4.470 -0.000 0.000 0.283 195 S C 1.489 176.083 174.600 -0.010 0.000 1.320 195 S CA -0.466 57.728 58.200 -0.011 0.000 1.058 195 S CB 0.795 63.971 63.200 -0.039 0.000 0.882 195 S HN -0.061 nan 8.310 nan 0.000 0.498 196 L N 2.215 123.452 121.223 0.022 0.000 2.089 196 L HA -0.121 4.219 4.340 -0.000 0.000 0.213 196 L C 2.151 179.050 176.870 0.049 0.000 1.079 196 L CA 1.630 56.495 54.840 0.042 0.000 0.758 196 L CB -1.836 40.262 42.059 0.064 0.000 0.891 196 L HN 0.957 nan 8.230 nan 0.000 0.433 197 W N 0.397 121.625 121.300 -0.120 0.000 2.388 197 W HA -0.176 4.484 4.660 -0.001 0.000 0.294 197 W C 2.276 178.659 176.519 -0.227 0.000 1.212 197 W CA 1.697 58.956 57.345 -0.144 0.000 1.271 197 W CB 0.045 29.382 29.460 -0.204 0.000 1.126 197 W HN 0.217 nan 8.180 nan 0.000 0.535 198 A N 0.854 123.454 122.820 -0.367 0.000 1.929 198 A HA -0.164 4.156 4.320 -0.000 0.000 0.216 198 A C 1.924 179.245 177.584 -0.439 0.000 1.176 198 A CA 1.259 52.934 52.037 -0.603 0.000 0.628 198 A CB -0.669 18.030 19.000 -0.500 0.000 0.816 198 A HN 0.057 nan 8.150 nan 0.000 0.444 199 K N 0.001 120.249 120.400 -0.254 0.000 2.211 199 K HA -0.091 4.229 4.320 -0.000 0.000 0.204 199 K C 2.002 178.543 176.600 -0.099 0.000 1.047 199 K CA 1.225 57.431 56.287 -0.134 0.000 0.935 199 K CB -0.264 32.260 32.500 0.039 0.000 0.728 199 K HN 0.517 nan 8.250 nan 0.000 0.452 200 R N -0.171 120.200 120.500 -0.215 0.000 2.080 200 R HA 0.065 4.404 4.340 -0.000 0.000 0.222 200 R C 2.165 178.326 176.300 -0.230 0.000 1.107 200 R CA 0.331 56.310 56.100 -0.202 0.000 0.980 200 R CB -0.080 30.029 30.300 -0.319 0.000 0.879 200 R HN 0.004 nan 8.270 nan 0.000 0.439 201 L N 0.547 121.552 121.223 -0.363 0.000 2.017 201 L HA -0.080 4.260 4.340 -0.000 0.000 0.208 201 L C 2.503 179.382 176.870 0.014 0.000 1.073 201 L CA 1.925 56.701 54.840 -0.108 0.000 0.745 201 L CB -1.559 40.512 42.059 0.020 0.000 0.894 201 L HN 0.169 nan 8.230 nan 0.000 0.432 202 A N -0.613 122.078 122.820 -0.216 0.000 1.858 202 A HA -0.202 4.118 4.320 -0.000 0.000 0.216 202 A C 1.956 179.372 177.584 -0.279 0.000 1.190 202 A CA 1.624 53.452 52.037 -0.348 0.000 0.617 202 A CB -0.798 17.798 19.000 -0.674 0.000 0.827 202 A HN 0.334 nan 8.150 nan 0.000 0.443 203 F N 0.150 120.072 119.950 -0.047 0.000 2.789 203 F HA 0.241 4.768 4.527 -0.000 0.000 0.300 203 F C 1.963 177.752 175.800 -0.019 0.000 1.132 203 F CA -0.346 57.635 58.000 -0.032 0.000 1.404 203 F CB -0.814 38.159 39.000 -0.045 0.000 1.114 203 F HN 0.253 nan 8.300 nan 0.000 0.584 204 G N 0.540 109.407 108.800 0.113 0.000 2.935 204 G HA2 0.178 4.137 3.960 -0.000 0.000 0.157 204 G HA3 0.178 4.137 3.960 -0.000 0.000 0.157 204 G C -0.141 174.801 174.900 0.069 0.000 1.712 204 G CA -0.655 44.487 45.100 0.070 0.000 1.071 204 G HN 0.151 nan 8.290 nan 0.000 0.539 205 R N 0.266 120.795 120.500 0.048 0.000 2.254 205 R HA 0.329 4.669 4.340 -0.000 0.000 0.318 205 R C 0.033 176.359 176.300 0.043 0.000 1.031 205 R CA -0.615 55.509 56.100 0.039 0.000 0.905 205 R CB 1.222 31.534 30.300 0.021 0.000 1.050 205 R HN 0.519 nan 8.270 nan 0.000 0.456 206 K N 3.845 124.273 120.400 0.046 0.000 2.323 206 K HA -0.188 4.132 4.320 -0.000 0.000 0.262 206 K C -0.357 176.246 176.600 0.005 0.000 1.238 206 K CA 0.739 57.055 56.287 0.048 0.000 1.249 206 K CB 0.260 32.781 32.500 0.035 0.000 0.805 206 K HN 0.509 nan 8.250 nan 0.000 0.489 207 R N 1.907 122.397 120.500 -0.017 0.000 2.867 207 R HA 0.342 4.682 4.340 -0.000 0.000 0.227 207 R C -0.741 175.408 176.300 -0.252 0.000 1.372 207 R CA -0.762 55.211 56.100 -0.212 0.000 1.083 207 R CB 1.505 31.511 30.300 -0.489 0.000 1.596 207 R HN 0.484 nan 8.270 nan 0.000 0.522 208 S N 0.959 116.419 115.700 -0.401 0.000 2.259 208 S HA 0.357 4.827 4.470 -0.000 0.000 0.181 208 S C -1.261 172.951 174.600 -0.647 0.000 1.589 208 S CA -0.576 57.378 58.200 -0.411 0.000 1.234 208 S CB 0.044 63.071 63.200 -0.289 0.000 1.119 208 S HN 0.298 nan 8.310 nan 0.000 0.458 209 F N 1.879 121.666 119.950 -0.273 0.000 2.418 209 F HA 0.517 5.044 4.527 -0.000 0.000 0.341 209 F C 0.133 175.684 175.800 -0.415 0.000 1.120 209 F CA -0.483 57.433 58.000 -0.141 0.000 1.232 209 F CB 0.425 39.489 39.000 0.107 0.000 1.175 209 F HN 0.316 nan 8.300 nan 0.000 0.569 210 F N 1.126 121.231 119.950 0.258 0.000 2.529 210 F HA 0.539 5.066 4.527 -0.000 0.000 0.320 210 F C -0.154 175.639 175.800 -0.011 0.000 1.118 210 F CA -1.019 57.072 58.000 0.152 0.000 0.915 210 F CB 1.968 41.170 39.000 0.338 0.000 1.161 210 F HN 0.302 nan 8.300 nan 0.000 0.445 211 R N 2.399 122.938 120.500 0.064 0.000 2.360 211 R HA 0.732 5.072 4.340 -0.000 0.000 0.318 211 R C -2.142 174.089 176.300 -0.115 0.000 0.950 211 R CA -0.440 55.617 56.100 -0.072 0.000 0.837 211 R CB 1.414 31.602 30.300 -0.186 0.000 1.165 211 R HN 0.580 nan 8.270 nan 0.000 0.458 212 V N 5.079 124.885 119.914 -0.181 0.000 2.311 212 V HA 0.354 4.473 4.120 -0.000 0.000 0.275 212 V C -0.419 175.415 176.094 -0.433 0.000 1.022 212 V CA -0.373 61.786 62.300 -0.235 0.000 0.830 212 V CB 1.056 32.734 31.823 -0.241 0.000 1.012 212 V HN 0.959 nan 8.190 nan 0.000 0.452 213 S N 3.474 118.901 115.700 -0.455 0.000 2.600 213 S HA 1.021 5.491 4.470 -0.000 0.000 0.300 213 S C -0.026 174.108 174.600 -0.777 0.000 1.087 213 S CA 0.014 57.753 58.200 -0.768 0.000 0.965 213 S CB 2.613 65.619 63.200 -0.324 0.000 1.089 213 S HN 1.086 nan 8.310 nan 0.000 0.496 214 G N 0.823 108.958 108.800 -1.109 0.000 2.512 214 G HA2 0.486 4.446 3.960 -0.000 0.000 0.186 214 G HA3 0.486 4.446 3.960 -0.000 0.000 0.186 214 G C -1.460 173.481 174.900 0.068 0.000 1.189 214 G CA -0.385 44.548 45.100 -0.278 0.000 0.994 214 G HN 1.342 nan 8.290 nan 0.000 0.506 215 H N -0.961 118.292 119.070 0.304 0.000 2.895 215 H HA 0.763 5.319 4.556 -0.000 0.000 0.373 215 H C -0.734 174.727 175.328 0.222 0.000 1.174 215 H CA -0.720 55.487 56.048 0.265 0.000 1.144 215 H CB 1.282 31.134 29.762 0.150 0.000 1.793 215 H HN 0.468 nan 8.280 nan 0.000 0.551 216 V N 0.000 119.970 119.914 0.093 0.000 2.409 216 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 216 V CA 0.000 62.187 62.300 -0.188 0.000 1.235 216 V CB 0.000 31.680 31.823 -0.239 0.000 1.184 216 V HN 0.000 nan 8.190 nan 0.000 0.556