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 3krv_1_B DATA FIRST_RESID 0 DATA SEQUENCE AMKVYDVTAP IYEGMPVYKN KPEKQPKRTT ITXXXXXESR IDMDVHTGTH DATA SEQUENCE IDAPLHMVEG GATFETIPLN DLVGPCKLFD LTHVNDRITK DDIAHLDIQE DATA SEQUENCE GDFVLFKTKN SFEDAFHFEF IFVAEDAARY LADKQIRGVG IDALGIERAQ DATA SEQUENCE EGHPTHKTLF SAGVIIIEGL RLKDVPEGRY FMVAAPLKLV GTDAAPARVL DATA SEQUENCE LFDREP 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.596 177.584 0.020 0.000 1.274 0 A CA 0.000 52.043 52.037 0.010 0.000 0.836 0 A CB 0.000 19.002 19.000 0.003 0.000 0.831 1 M N 2.860 122.480 119.600 0.033 0.000 2.261 1 M HA 0.139 4.627 4.480 0.014 0.000 0.350 1 M C -0.108 176.218 176.300 0.044 0.000 1.343 1 M CA 0.841 56.182 55.300 0.068 0.000 1.003 1 M CB 0.224 32.886 32.600 0.102 0.000 1.848 1 M HN 0.591 nan 8.290 nan 0.000 0.456 2 K N 4.277 124.696 120.400 0.032 0.000 2.164 2 K HA 0.584 4.912 4.320 0.014 0.000 0.258 2 K C -1.306 175.186 176.600 -0.181 0.000 0.951 2 K CA -0.918 55.285 56.287 -0.139 0.000 0.844 2 K CB 1.914 34.248 32.500 -0.275 0.000 1.099 2 K HN 0.459 nan 8.250 nan 0.000 0.435 3 V N 3.199 122.901 119.914 -0.353 0.000 2.417 3 V HA 0.291 4.420 4.120 0.014 0.000 0.291 3 V C -1.125 174.665 176.094 -0.507 0.000 1.024 3 V CA -0.947 61.075 62.300 -0.464 0.000 0.861 3 V CB 0.409 31.952 31.823 -0.466 0.000 0.985 3 V HN 0.591 nan 8.190 nan 0.000 0.436 4 Y N 1.868 122.003 120.300 -0.275 0.000 2.331 4 Y HA 0.456 5.014 4.550 0.014 0.000 0.338 4 Y C 0.240 175.993 175.900 -0.246 0.000 0.976 4 Y CA -0.755 57.211 58.100 -0.223 0.000 1.137 4 Y CB 1.311 39.626 38.460 -0.241 0.000 1.172 4 Y HN 0.619 nan 8.280 nan 0.000 0.478 5 D N 3.067 123.430 120.400 -0.063 0.000 2.295 5 D HA 0.209 4.858 4.640 0.014 0.000 0.248 5 D C 0.030 176.296 176.300 -0.057 0.000 1.154 5 D CA -0.212 53.742 54.000 -0.077 0.000 0.857 5 D CB 1.328 42.087 40.800 -0.069 0.000 1.117 5 D HN 0.386 nan 8.370 nan 0.000 0.468 6 V N 1.428 121.295 119.914 -0.079 0.000 2.887 6 V HA 0.406 4.535 4.120 0.014 0.000 0.370 6 V C 0.144 176.196 176.094 -0.070 0.000 1.322 6 V CA -0.505 61.741 62.300 -0.089 0.000 1.267 6 V CB -0.037 31.705 31.823 -0.135 0.000 1.344 6 V HN 0.389 nan 8.190 nan 0.000 0.573 7 T N 2.378 116.903 114.554 -0.048 0.000 2.823 7 T HA 0.785 5.144 4.350 0.014 0.000 0.279 7 T C 0.411 175.106 174.700 -0.008 0.000 0.998 7 T CA 0.248 62.331 62.100 -0.028 0.000 0.994 7 T CB 1.678 70.534 68.868 -0.021 0.000 0.960 7 T HN 0.765 nan 8.240 nan 0.000 0.448 8 A N 4.592 127.416 122.820 0.007 0.000 2.425 8 A HA 0.605 4.934 4.320 0.014 0.000 0.249 8 A C -2.172 175.449 177.584 0.060 0.000 1.084 8 A CA -1.167 50.891 52.037 0.035 0.000 0.781 8 A CB -0.454 18.570 19.000 0.039 0.000 1.019 8 A HN 0.539 nan 8.150 nan 0.000 0.490 9 P HA 0.413 nan 4.420 nan 0.000 0.274 9 P C -0.834 176.584 177.300 0.197 0.000 1.231 9 P CA -0.033 63.156 63.100 0.148 0.000 0.790 9 P CB 0.497 32.301 31.700 0.172 0.000 0.951 10 I N 3.240 123.908 120.570 0.164 0.000 2.354 10 I HA 0.436 4.614 4.170 0.014 0.000 0.292 10 I C -0.382 175.864 176.117 0.214 0.000 0.989 10 I CA -0.636 60.722 61.300 0.098 0.000 1.188 10 I CB 0.502 38.523 38.000 0.033 0.000 1.342 10 I HN 0.453 nan 8.210 nan 0.000 0.457 11 Y N 2.272 122.570 120.300 -0.003 0.000 2.641 11 Y HA 0.423 4.982 4.550 0.014 0.000 0.333 11 Y C -1.040 174.858 175.900 -0.003 0.000 1.174 11 Y CA -1.460 56.638 58.100 -0.003 0.000 1.057 11 Y CB 0.615 39.075 38.460 0.000 0.000 1.322 11 Y HN 0.436 nan 8.280 nan 0.000 0.457 12 E N 1.315 121.557 120.200 0.069 0.000 2.415 12 E HA 0.369 4.727 4.350 0.014 0.000 0.260 12 E C 0.618 177.236 176.600 0.031 0.000 1.016 12 E CA 1.117 57.520 56.400 0.005 0.000 0.924 12 E CB 0.447 30.173 29.700 0.043 0.000 0.961 12 E HN 1.113 nan 8.360 nan 0.000 0.459 13 G N 2.962 111.706 108.800 -0.094 0.000 2.163 13 G HA2 -0.256 3.713 3.960 0.014 0.000 0.213 13 G HA3 -0.256 3.713 3.960 0.014 0.000 0.213 13 G C 0.316 175.099 174.900 -0.195 0.000 0.991 13 G CA 0.119 45.192 45.100 -0.044 0.000 0.653 13 G HN 0.552 nan 8.290 nan 0.000 0.518 14 M N -0.194 119.039 119.600 -0.612 0.000 2.202 14 M HA 0.641 5.129 4.480 0.014 0.000 0.316 14 M C -2.364 173.788 176.300 -0.246 0.000 1.138 14 M CA -1.627 53.234 55.300 -0.731 0.000 1.151 14 M CB -0.238 31.777 32.600 -0.975 0.000 1.422 14 M HN -0.094 nan 8.290 nan 0.000 0.471 15 P HA 0.105 nan 4.420 nan 0.000 0.263 15 P C -0.778 176.491 177.300 -0.052 0.000 1.195 15 P CA -0.188 62.910 63.100 -0.004 0.000 0.762 15 P CB 0.254 32.007 31.700 0.088 0.000 0.799 16 V N 1.765 121.619 119.914 -0.100 0.000 3.074 16 V HA 0.481 4.609 4.120 0.014 0.000 0.314 16 V C -0.696 175.196 176.094 -0.336 0.000 1.117 16 V CA -1.420 60.795 62.300 -0.141 0.000 1.014 16 V CB 1.515 33.258 31.823 -0.134 0.000 1.057 16 V HN 0.280 nan 8.190 nan 0.000 0.438 17 Y N 2.343 122.384 120.300 -0.430 0.000 2.721 17 Y HA 0.216 4.774 4.550 0.014 0.000 0.329 17 Y C 1.377 176.760 175.900 -0.861 0.000 1.211 17 Y CA 0.866 58.564 58.100 -0.669 0.000 1.512 17 Y CB 0.063 38.346 38.460 -0.296 0.000 1.249 17 Y HN 0.945 nan 8.280 nan 0.000 0.549 18 K N 3.681 122.827 120.400 -2.090 0.000 3.048 18 K HA -0.423 3.905 4.320 0.014 0.000 0.274 18 K C 0.187 176.352 176.600 -0.726 0.000 1.098 18 K CA 1.291 56.741 56.287 -1.396 0.000 0.807 18 K CB -1.452 30.687 32.500 -0.601 0.000 1.217 18 K HN 1.045 nan 8.250 nan 0.000 0.477 19 N N -0.988 117.268 118.700 -0.741 0.000 2.713 19 N HA -0.234 4.514 4.740 0.014 0.000 0.251 19 N C -1.030 174.388 175.510 -0.152 0.000 1.117 19 N CA 1.308 54.189 53.050 -0.281 0.000 0.770 19 N CB -0.600 37.843 38.487 -0.073 0.000 1.137 19 N HN 0.405 nan 8.380 nan 0.000 0.566 20 K N 0.642 120.944 120.400 -0.164 0.000 2.419 20 K HA 0.005 4.333 4.320 0.014 0.000 0.282 20 K C -1.610 174.953 176.600 -0.061 0.000 1.056 20 K CA -1.030 55.212 56.287 -0.076 0.000 1.035 20 K CB 0.554 33.023 32.500 -0.052 0.000 0.921 20 K HN 0.041 nan 8.250 nan 0.000 0.472 21 P HA -0.225 nan 4.420 nan 0.000 0.221 21 P C 0.789 178.068 177.300 -0.034 0.000 1.145 21 P CA 1.012 64.092 63.100 -0.033 0.000 0.795 21 P CB 0.182 31.871 31.700 -0.017 0.000 0.775 22 E N 0.352 120.533 120.200 -0.030 0.000 2.481 22 E HA -0.106 4.253 4.350 0.014 0.000 0.195 22 E C 1.218 177.795 176.600 -0.038 0.000 1.047 22 E CA 0.827 57.210 56.400 -0.029 0.000 0.867 22 E CB -0.406 29.282 29.700 -0.020 0.000 0.858 22 E HN 0.245 nan 8.360 nan 0.000 0.513 23 K N 0.332 120.703 120.400 -0.049 0.000 2.426 23 K HA 0.076 4.404 4.320 0.014 0.000 0.193 23 K C 0.566 177.123 176.600 -0.072 0.000 1.028 23 K CA -0.067 56.185 56.287 -0.059 0.000 1.047 23 K CB 0.333 32.797 32.500 -0.060 0.000 0.821 23 K HN 0.089 nan 8.250 nan 0.000 0.513 24 Q N 1.620 121.378 119.800 -0.070 0.000 2.392 24 Q HA 0.092 4.440 4.340 0.014 0.000 0.262 24 Q C -2.176 173.782 176.000 -0.070 0.000 1.003 24 Q CA -1.194 54.561 55.803 -0.080 0.000 0.888 24 Q CB 0.366 29.063 28.738 -0.067 0.000 1.260 24 Q HN 0.139 nan 8.270 nan 0.000 0.435 25 P HA 0.271 nan 4.420 nan 0.000 0.276 25 P C -0.706 176.570 177.300 -0.039 0.000 1.252 25 P CA -0.479 62.585 63.100 -0.060 0.000 0.802 25 P CB 0.850 32.511 31.700 -0.065 0.000 1.035 26 K N 1.297 121.680 120.400 -0.028 0.000 2.541 26 K HA 0.372 4.701 4.320 0.014 0.000 0.250 26 K C -0.646 175.948 176.600 -0.009 0.000 0.950 26 K CA -0.476 55.801 56.287 -0.016 0.000 0.805 26 K CB 1.379 33.869 32.500 -0.017 0.000 1.166 26 K HN 0.310 nan 8.250 nan 0.000 0.430 27 R N 1.946 122.446 120.500 0.001 0.000 2.474 27 R HA 0.636 4.985 4.340 0.014 0.000 0.295 27 R C -0.640 175.662 176.300 0.002 0.000 0.980 27 R CA -0.754 55.348 56.100 0.003 0.000 0.934 27 R CB 1.848 32.156 30.300 0.013 0.000 1.101 27 R HN 0.574 nan 8.270 nan 0.000 0.469 28 T N 1.346 115.900 114.554 0.000 0.000 3.011 28 T HA 0.271 4.629 4.350 0.014 0.000 0.303 28 T C -0.718 173.982 174.700 -0.000 0.000 0.997 28 T CA -0.585 61.515 62.100 -0.000 0.000 1.007 28 T CB 1.988 70.853 68.868 -0.003 0.000 1.017 28 T HN 0.392 nan 8.240 nan 0.000 0.443 29 T N 3.535 118.089 114.554 0.001 0.000 2.807 29 T HA 0.577 4.935 4.350 0.014 0.000 0.279 29 T C -0.038 174.662 174.700 0.000 0.000 0.993 29 T CA -0.597 61.504 62.100 0.001 0.000 0.970 29 T CB 0.727 69.596 68.868 0.002 0.000 0.950 29 T HN 0.496 nan 8.240 nan 0.000 0.441 30 I N 3.123 123.693 120.570 -0.001 0.000 2.697 30 I HA 0.204 4.382 4.170 0.014 0.000 0.279 30 I C 0.645 176.762 176.117 -0.001 0.000 1.171 30 I CA -0.277 61.023 61.300 -0.001 0.000 1.135 30 I CB 0.891 38.890 38.000 -0.002 0.000 1.445 30 I HN 0.566 nan 8.210 nan 0.000 0.541 38 S N 2.168 117.867 115.700 -0.002 0.000 2.538 38 S HA 0.752 5.231 4.470 0.014 0.000 0.288 38 S C -0.792 173.805 174.600 -0.004 0.000 1.108 38 S CA -0.582 57.617 58.200 -0.002 0.000 0.971 38 S CB 1.185 64.385 63.200 -0.001 0.000 1.041 38 S HN 0.341 nan 8.310 nan 0.000 0.483 39 R N 1.974 122.472 120.500 -0.005 0.000 2.807 39 R HA 0.638 4.986 4.340 0.014 0.000 0.276 39 R C -1.448 174.847 176.300 -0.009 0.000 0.979 39 R CA -0.928 55.167 56.100 -0.008 0.000 0.928 39 R CB 1.847 32.141 30.300 -0.010 0.000 1.191 39 R HN 0.555 nan 8.270 nan 0.000 0.471 40 I N 0.902 121.464 120.570 -0.014 0.000 2.465 40 I HA 0.264 4.442 4.170 0.014 0.000 0.291 40 I C -1.405 174.697 176.117 -0.025 0.000 1.014 40 I CA -0.626 60.664 61.300 -0.017 0.000 1.093 40 I CB 1.722 39.712 38.000 -0.017 0.000 1.267 40 I HN 0.513 nan 8.210 nan 0.000 0.431 41 D N 8.675 129.059 120.400 -0.027 0.000 2.440 41 D HA 0.614 5.262 4.640 0.014 0.000 0.239 41 D C -1.026 175.248 176.300 -0.042 0.000 1.084 41 D CA -0.361 53.619 54.000 -0.034 0.000 0.843 41 D CB 0.810 41.593 40.800 -0.027 0.000 1.097 41 D HN 0.590 nan 8.370 nan 0.000 0.531 42 M N 1.391 120.958 119.600 -0.055 0.000 2.520 42 M HA 0.465 4.953 4.480 0.014 0.000 0.283 42 M C -1.210 175.040 176.300 -0.084 0.000 1.237 42 M CA -1.025 54.234 55.300 -0.069 0.000 0.885 42 M CB 2.192 34.748 32.600 -0.073 0.000 1.727 42 M HN 0.030 nan 8.290 nan 0.000 0.468 43 D N 2.066 122.411 120.400 -0.091 0.000 2.390 43 D HA 0.159 4.807 4.640 0.014 0.000 0.249 43 D C 1.332 177.534 176.300 -0.163 0.000 1.144 43 D CA -0.023 53.917 54.000 -0.100 0.000 0.880 43 D CB 1.914 42.663 40.800 -0.085 0.000 1.182 43 D HN 0.680 nan 8.370 nan 0.000 0.451 44 V N 2.680 122.472 119.914 -0.203 0.000 3.026 44 V HA -0.121 4.008 4.120 0.014 0.000 0.265 44 V C 1.224 176.938 176.094 -0.633 0.000 1.121 44 V CA 1.120 63.200 62.300 -0.366 0.000 1.142 44 V CB -0.735 30.846 31.823 -0.403 0.000 0.730 44 V HN 0.562 nan 8.190 nan 0.000 0.503 45 H N 0.156 118.890 119.070 -0.561 0.000 2.505 45 H HA 0.288 4.852 4.556 0.014 0.000 0.289 45 H C 0.404 175.307 175.328 -0.708 0.000 1.052 45 H CA 0.205 55.594 56.048 -1.098 0.000 1.156 45 H CB 0.155 29.447 29.762 -0.784 0.000 1.507 45 H HN 0.441 nan 8.280 nan 0.000 0.548 46 T N 0.637 115.020 114.554 -0.284 0.000 2.930 46 T HA 0.253 4.612 4.350 0.014 0.000 0.306 46 T C 1.296 176.017 174.700 0.035 0.000 1.045 46 T CA 0.624 62.662 62.100 -0.102 0.000 1.134 46 T CB 1.225 70.036 68.868 -0.095 0.000 0.961 46 T HN 0.680 nan 8.240 nan 0.000 0.545 47 G N 3.515 112.360 108.800 0.076 0.000 2.627 47 G HA2 -0.292 3.676 3.960 0.014 0.000 0.312 47 G HA3 -0.292 3.676 3.960 0.014 0.000 0.312 47 G C 0.157 175.160 174.900 0.172 0.000 1.299 47 G CA 0.195 45.351 45.100 0.094 0.000 0.989 47 G HN 0.911 nan 8.290 nan 0.000 0.547 48 T N 2.872 117.473 114.554 0.079 0.000 2.834 48 T HA 0.539 4.897 4.350 0.014 0.000 0.298 48 T C 0.305 175.048 174.700 0.072 0.000 0.966 48 T CA 1.095 63.207 62.100 0.021 0.000 1.141 48 T CB 0.267 69.128 68.868 -0.012 0.000 0.905 48 T HN 1.049 nan 8.240 nan 0.000 0.535 49 H N 0.881 119.939 119.070 -0.020 0.000 2.981 49 H HA 0.535 5.100 4.556 0.015 0.000 0.327 49 H C -1.688 173.652 175.328 0.021 0.000 1.342 49 H CA -1.245 54.777 56.048 -0.044 0.000 1.123 49 H CB 0.725 30.415 29.762 -0.121 0.000 1.851 49 H HN 0.415 nan 8.280 nan 0.000 0.531 50 I N 1.606 122.275 120.570 0.166 0.000 2.441 50 I HA 0.156 4.335 4.170 0.014 0.000 0.295 50 I C -0.481 175.842 176.117 0.343 0.000 0.994 50 I CA -0.635 60.818 61.300 0.255 0.000 1.144 50 I CB 1.619 39.856 38.000 0.394 0.000 1.314 50 I HN 0.398 nan 8.210 nan 0.000 0.445 51 D N 4.503 125.127 120.400 0.372 0.000 2.255 51 D HA 0.523 5.172 4.640 0.014 0.000 0.249 51 D C -0.203 176.351 176.300 0.424 0.000 1.078 51 D CA 0.015 54.276 54.000 0.435 0.000 0.896 51 D CB 1.843 43.066 40.800 0.704 0.000 1.194 51 D HN 0.570 nan 8.370 nan 0.000 0.429 52 A N 3.114 126.119 122.820 0.308 0.000 2.312 52 A HA 0.519 4.847 4.320 0.014 0.000 0.328 52 A C -1.671 175.770 177.584 -0.239 0.000 1.158 52 A CA -1.287 50.825 52.037 0.126 0.000 0.821 52 A CB 0.907 20.020 19.000 0.188 0.000 1.170 52 A HN 0.304 nan 8.150 nan 0.000 0.490 53 P HA -0.202 nan 4.420 nan 0.000 0.217 53 P C 1.551 178.494 177.300 -0.593 0.000 1.151 53 P CA 1.014 63.387 63.100 -1.212 0.000 0.849 53 P CB 0.043 31.359 31.700 -0.641 0.000 0.787 54 L N -0.914 120.161 121.223 -0.246 0.000 2.189 54 L HA -0.220 4.128 4.340 0.014 0.000 0.214 54 L C 2.293 179.161 176.870 -0.003 0.000 1.097 54 L CA 1.953 56.738 54.840 -0.092 0.000 0.764 54 L CB -1.506 40.537 42.059 -0.026 0.000 0.900 54 L HN 0.021 nan 8.230 nan 0.000 0.436 55 H N -0.751 118.281 119.070 -0.063 0.000 2.357 55 H HA -0.190 4.374 4.556 0.014 0.000 0.296 55 H C 1.635 176.952 175.328 -0.019 0.000 1.108 55 H CA 2.548 58.617 56.048 0.034 0.000 1.273 55 H CB 0.109 30.003 29.762 0.221 0.000 1.367 55 H HN 0.309 nan 8.280 nan 0.000 0.498 56 M N -0.367 119.179 119.600 -0.090 0.000 2.292 56 M HA 0.210 4.698 4.480 0.014 0.000 0.286 56 M C -0.355 175.930 176.300 -0.024 0.000 1.002 56 M CA 0.181 55.410 55.300 -0.119 0.000 1.029 56 M CB 0.965 33.611 32.600 0.078 0.000 1.537 56 M HN -0.060 nan 8.290 nan 0.000 0.543 57 V N 1.296 121.184 119.914 -0.043 0.000 2.376 57 V HA 0.268 4.397 4.120 0.014 0.000 0.287 57 V C 0.158 176.227 176.094 -0.041 0.000 1.015 57 V CA -1.126 61.157 62.300 -0.029 0.000 0.834 57 V CB 1.543 33.340 31.823 -0.043 0.000 1.001 57 V HN 0.208 nan 8.190 nan 0.000 0.428 58 E N 2.996 123.181 120.200 -0.025 0.000 2.452 58 E HA 0.267 4.626 4.350 0.014 0.000 0.261 58 E C 1.316 177.904 176.600 -0.021 0.000 0.987 58 E CA 0.862 57.249 56.400 -0.021 0.000 0.926 58 E CB 0.611 30.302 29.700 -0.014 0.000 0.934 58 E HN 1.097 nan 8.360 nan 0.000 0.452 59 G N 3.014 111.802 108.800 -0.020 0.000 2.233 59 G HA2 -0.299 3.670 3.960 0.014 0.000 0.270 59 G HA3 -0.299 3.670 3.960 0.014 0.000 0.270 59 G C 0.570 175.450 174.900 -0.032 0.000 1.011 59 G CA 0.138 45.226 45.100 -0.021 0.000 0.762 59 G HN 0.751 nan 8.290 nan 0.000 0.511 60 G N -0.443 108.327 108.800 -0.049 0.000 2.569 60 G HA2 0.659 4.628 3.960 0.014 0.000 0.249 60 G HA3 0.659 4.628 3.960 0.014 0.000 0.249 60 G C 0.742 175.593 174.900 -0.081 0.000 1.216 60 G CA 0.410 45.461 45.100 -0.082 0.000 0.845 60 G HN 1.637 nan 8.290 nan 0.000 0.568 61 A N 1.035 123.798 122.820 -0.095 0.000 2.584 61 A HA 0.463 4.792 4.320 0.014 0.000 0.239 61 A C 1.245 178.784 177.584 -0.075 0.000 1.043 61 A CA 0.762 52.751 52.037 -0.080 0.000 0.756 61 A CB -0.383 18.566 19.000 -0.084 0.000 0.963 61 A HN 1.314 nan 8.150 nan 0.000 0.511 62 T N -0.130 114.405 114.554 -0.032 0.000 2.849 62 T HA 0.439 4.797 4.350 0.014 0.000 0.276 62 T C 0.864 175.586 174.700 0.038 0.000 0.971 62 T CA 0.005 62.116 62.100 0.018 0.000 0.949 62 T CB 0.288 69.176 68.868 0.033 0.000 1.093 62 T HN 0.466 nan 8.240 nan 0.000 0.545 63 F N 2.002 121.931 119.950 -0.036 0.000 2.161 63 F HA -0.087 4.449 4.527 0.014 0.000 0.300 63 F C 2.623 178.415 175.800 -0.014 0.000 1.089 63 F CA 2.091 60.076 58.000 -0.026 0.000 1.282 63 F CB -0.232 38.749 39.000 -0.032 0.000 1.010 63 F HN 0.803 nan 8.300 nan 0.000 0.485 64 E N -0.336 119.869 120.200 0.008 0.000 2.472 64 E HA -0.174 4.185 4.350 0.014 0.000 0.200 64 E C 1.674 178.208 176.600 -0.110 0.000 1.046 64 E CA 1.493 57.866 56.400 -0.046 0.000 0.871 64 E CB -1.200 28.515 29.700 0.025 0.000 0.806 64 E HN 0.527 nan 8.360 nan 0.000 0.533 65 T N -0.684 113.795 114.554 -0.126 0.000 3.067 65 T HA 0.092 4.451 4.350 0.014 0.000 0.261 65 T C 1.223 175.836 174.700 -0.145 0.000 1.110 65 T CA -0.293 61.743 62.100 -0.107 0.000 1.113 65 T CB -0.235 68.587 68.868 -0.075 0.000 0.917 65 T HN 0.018 nan 8.240 nan 0.000 0.499 66 I N 4.342 124.756 120.570 -0.260 0.000 2.662 66 I HA 0.187 4.366 4.170 0.014 0.000 0.285 66 I C -2.202 173.814 176.117 -0.169 0.000 1.161 66 I CA -2.438 58.711 61.300 -0.252 0.000 1.415 66 I CB -0.265 37.466 38.000 -0.449 0.000 1.385 66 I HN 0.146 nan 8.210 nan 0.000 0.552 67 P HA 0.068 nan 4.420 nan 0.000 0.276 67 P C 0.803 178.080 177.300 -0.038 0.000 1.264 67 P CA -0.475 62.593 63.100 -0.054 0.000 0.769 67 P CB 1.151 32.834 31.700 -0.028 0.000 0.840 68 L N 4.442 125.642 121.223 -0.038 0.000 2.137 68 L HA -0.235 4.114 4.340 0.014 0.000 0.213 68 L C 1.664 178.532 176.870 -0.005 0.000 1.085 68 L CA 1.948 56.777 54.840 -0.018 0.000 0.760 68 L CB -0.849 41.206 42.059 -0.007 0.000 0.893 68 L HN 0.281 nan 8.230 nan 0.000 0.434 69 N N -0.336 118.364 118.700 0.000 0.000 2.381 69 N HA -0.155 4.593 4.740 0.014 0.000 0.182 69 N C 1.213 176.729 175.510 0.011 0.000 1.025 69 N CA 1.318 54.372 53.050 0.006 0.000 0.888 69 N CB -0.300 38.194 38.487 0.011 0.000 0.965 69 N HN 0.475 nan 8.380 nan 0.000 0.438 70 D N 0.621 121.038 120.400 0.028 0.000 2.269 70 D HA 0.021 4.669 4.640 0.014 0.000 0.208 70 D C 1.812 178.189 176.300 0.128 0.000 0.963 70 D CA 0.357 54.408 54.000 0.085 0.000 0.864 70 D CB 0.056 40.910 40.800 0.091 0.000 0.936 70 D HN 0.265 nan 8.370 nan 0.000 0.505 71 L N -0.193 121.051 121.223 0.036 0.000 2.558 71 L HA 0.107 4.456 4.340 0.014 0.000 0.225 71 L C 0.116 176.883 176.870 -0.171 0.000 1.128 71 L CA 0.102 54.906 54.840 -0.059 0.000 0.868 71 L CB 0.621 42.667 42.059 -0.022 0.000 1.006 71 L HN -0.233 nan 8.230 nan 0.000 0.454 72 V N 0.053 119.879 119.914 -0.146 0.000 2.444 72 V HA 0.878 5.007 4.120 0.014 0.000 0.294 72 V C 0.229 176.095 176.094 -0.380 0.000 1.022 72 V CA -0.431 61.726 62.300 -0.239 0.000 0.850 72 V CB 1.183 32.968 31.823 -0.062 0.000 0.992 72 V HN 0.307 nan 8.190 nan 0.000 0.426 73 G N 5.938 114.220 108.800 -0.864 0.000 2.368 73 G HA2 0.251 4.219 3.960 0.014 0.000 0.302 73 G HA3 0.251 4.219 3.960 0.014 0.000 0.302 73 G C -3.546 170.978 174.900 -0.627 0.000 1.329 73 G CA -0.922 43.737 45.100 -0.735 0.000 0.935 73 G HN 0.489 nan 8.290 nan 0.000 0.590 74 P HA 0.433 nan 4.420 nan 0.000 0.267 74 P C 0.423 177.696 177.300 -0.045 0.000 1.200 74 P CA 0.161 63.223 63.100 -0.062 0.000 0.772 74 P CB 0.536 32.257 31.700 0.036 0.000 0.855 75 C N 0.670 119.967 119.300 -0.005 0.000 3.323 75 C HA 0.730 5.198 4.460 0.014 0.000 0.324 75 C C -1.423 173.575 174.990 0.013 0.000 1.428 75 C CA -0.998 58.035 59.018 0.025 0.000 1.368 75 C CB 1.554 29.272 27.740 -0.037 0.000 1.731 75 C HN 0.442 nan 8.230 nan 0.000 0.455 76 K N 0.822 121.202 120.400 -0.034 0.000 2.463 76 K HA 0.653 4.981 4.320 0.014 0.000 0.255 76 K C -1.554 174.860 176.600 -0.311 0.000 0.942 76 K CA -0.405 55.752 56.287 -0.216 0.000 0.814 76 K CB 2.000 34.305 32.500 -0.326 0.000 1.122 76 K HN 0.636 nan 8.250 nan 0.000 0.425 77 L N 3.953 125.016 121.223 -0.268 0.000 2.272 77 L HA 0.516 4.865 4.340 0.014 0.000 0.289 77 L C -1.536 175.157 176.870 -0.294 0.000 1.032 77 L CA -0.080 54.650 54.840 -0.183 0.000 0.810 77 L CB 0.187 42.218 42.059 -0.047 0.000 1.205 77 L HN 0.402 nan 8.230 nan 0.000 0.422 78 F N 2.945 122.993 119.950 0.164 0.000 2.450 78 F HA 0.361 4.893 4.527 0.009 0.000 0.332 78 F C 0.372 176.286 175.800 0.190 0.000 1.093 78 F CA -0.660 57.462 58.000 0.202 0.000 1.003 78 F CB 1.296 40.476 39.000 0.300 0.000 1.151 78 F HN 0.444 nan 8.300 nan 0.000 0.474 79 D N 4.022 124.639 120.400 0.361 0.000 2.339 79 D HA 0.248 4.897 4.640 0.014 0.000 0.241 79 D C -0.272 176.170 176.300 0.237 0.000 1.183 79 D CA 0.153 54.312 54.000 0.265 0.000 0.859 79 D CB 0.675 41.612 40.800 0.229 0.000 1.067 79 D HN 0.566 nan 8.370 nan 0.000 0.484 80 L N 3.715 125.010 121.223 0.120 0.000 3.255 80 L HA 0.087 4.436 4.340 0.014 0.000 0.293 80 L C 1.827 178.570 176.870 -0.211 0.000 1.302 80 L CA -0.139 54.616 54.840 -0.141 0.000 0.977 80 L CB 0.632 42.575 42.059 -0.193 0.000 1.390 80 L HN 0.379 nan 8.230 nan 0.000 0.588 81 T N -4.712 109.827 114.554 -0.024 0.000 3.088 81 T HA -0.113 4.245 4.350 0.014 0.000 0.259 81 T C 1.739 176.416 174.700 -0.038 0.000 1.122 81 T CA 0.744 62.860 62.100 0.027 0.000 1.095 81 T CB -0.341 68.607 68.868 0.134 0.000 0.930 81 T HN 0.511 nan 8.240 nan 0.000 0.508 82 H N 0.226 119.298 119.070 0.003 0.000 2.529 82 H HA 0.260 4.825 4.556 0.014 0.000 0.277 82 H C 0.618 175.926 175.328 -0.032 0.000 0.999 82 H CA -0.108 55.927 56.048 -0.022 0.000 1.256 82 H CB -0.879 28.872 29.762 -0.017 0.000 1.402 82 H HN 0.242 nan 8.280 nan 0.000 0.566 83 V N 2.940 122.586 119.914 -0.448 0.000 2.843 83 V HA -0.015 4.113 4.120 0.014 0.000 0.305 83 V C 0.376 176.385 176.094 -0.142 0.000 1.065 83 V CA -0.142 61.984 62.300 -0.290 0.000 1.116 83 V CB 1.140 32.742 31.823 -0.368 0.000 0.968 83 V HN 0.485 nan 8.190 nan 0.000 0.487 84 N N 2.411 121.048 118.700 -0.106 0.000 2.319 84 N HA 0.309 5.058 4.740 0.014 0.000 0.305 84 N C 0.337 175.785 175.510 -0.104 0.000 1.103 84 N CA -0.142 52.860 53.050 -0.080 0.000 0.815 84 N CB 1.879 40.337 38.487 -0.047 0.000 1.288 84 N HN 0.884 nan 8.380 nan 0.000 0.493 85 D N 0.039 120.391 120.400 -0.080 0.000 3.958 85 D HA -0.250 4.398 4.640 0.014 0.000 0.210 85 D C -0.485 175.677 176.300 -0.229 0.000 1.329 85 D CA 2.151 56.099 54.000 -0.086 0.000 2.355 85 D CB -0.251 40.513 40.800 -0.060 0.000 1.233 85 D HN 0.863 nan 8.370 nan 0.000 0.407 86 R N -0.256 120.026 120.500 -0.364 0.000 2.692 86 R HA 0.613 4.961 4.340 0.014 0.000 0.269 86 R C -1.011 175.013 176.300 -0.460 0.000 1.030 86 R CA -0.912 54.775 56.100 -0.689 0.000 0.882 86 R CB 0.520 30.107 30.300 -1.188 0.000 1.250 86 R HN 0.164 nan 8.270 nan 0.000 0.465 87 I N 2.407 122.697 120.570 -0.466 0.000 2.312 87 I HA 0.230 4.409 4.170 0.014 0.000 0.291 87 I C 0.513 176.439 176.117 -0.319 0.000 1.031 87 I CA -0.493 60.581 61.300 -0.377 0.000 1.293 87 I CB 1.655 39.394 38.000 -0.435 0.000 1.403 87 I HN 0.771 nan 8.210 nan 0.000 0.484 88 T N 1.398 115.795 114.554 -0.261 0.000 2.936 88 T HA 0.282 4.640 4.350 0.014 0.000 0.282 88 T C 0.971 175.547 174.700 -0.206 0.000 1.003 88 T CA -0.859 61.124 62.100 -0.195 0.000 1.005 88 T CB 1.980 70.755 68.868 -0.154 0.000 1.097 88 T HN 0.642 nan 8.240 nan 0.000 0.532 89 K N 0.117 120.410 120.400 -0.177 0.000 2.113 89 K HA -0.237 4.092 4.320 0.014 0.000 0.208 89 K C 1.664 178.088 176.600 -0.293 0.000 1.047 89 K CA 2.146 58.274 56.287 -0.265 0.000 0.928 89 K CB -0.473 31.910 32.500 -0.195 0.000 0.716 89 K HN 0.738 nan 8.250 nan 0.000 0.446 90 D N 0.593 120.884 120.400 -0.182 0.000 2.218 90 D HA -0.142 4.506 4.640 0.014 0.000 0.204 90 D C 1.175 177.428 176.300 -0.080 0.000 0.976 90 D CA 1.177 55.102 54.000 -0.125 0.000 0.853 90 D CB 0.019 40.768 40.800 -0.086 0.000 0.939 90 D HN 0.244 nan 8.370 nan 0.000 0.481 91 D N -0.456 119.872 120.400 -0.121 0.000 2.269 91 D HA -0.057 4.592 4.640 0.014 0.000 0.208 91 D C 1.888 178.093 176.300 -0.158 0.000 0.963 91 D CA 0.770 54.720 54.000 -0.082 0.000 0.864 91 D CB 0.176 40.868 40.800 -0.180 0.000 0.936 91 D HN 0.585 nan 8.370 nan 0.000 0.505 92 I N -3.938 116.442 120.570 -0.317 0.000 4.327 92 I HA 0.376 4.554 4.170 0.014 0.000 0.331 92 I C 1.934 177.738 176.117 -0.523 0.000 1.348 92 I CA -0.228 60.782 61.300 -0.483 0.000 1.152 92 I CB 0.283 38.026 38.000 -0.428 0.000 1.151 92 I HN -0.243 nan 8.210 nan 0.000 0.410 93 A N 2.814 125.344 122.820 -0.483 0.000 1.997 93 A HA -0.262 4.066 4.320 0.014 0.000 0.221 93 A C 2.255 179.756 177.584 -0.139 0.000 1.172 93 A CA 2.371 54.145 52.037 -0.438 0.000 0.645 93 A CB -1.263 17.562 19.000 -0.291 0.000 0.813 93 A HN 0.816 nan 8.150 nan 0.000 0.454 94 H N -1.465 117.528 119.070 -0.128 0.000 2.548 94 H HA 0.340 4.902 4.556 0.011 0.000 0.265 94 H C 0.467 175.777 175.328 -0.031 0.000 0.969 94 H CA -0.136 55.879 56.048 -0.055 0.000 1.155 94 H CB -0.751 28.981 29.762 -0.050 0.000 1.394 94 H HN 0.384 nan 8.280 nan 0.000 0.570 95 L N 1.962 122.907 121.223 -0.463 0.000 2.417 95 L HA 0.032 4.381 4.340 0.014 0.000 0.268 95 L C 0.637 177.468 176.870 -0.064 0.000 1.158 95 L CA -0.393 54.242 54.840 -0.341 0.000 0.819 95 L CB 0.570 42.166 42.059 -0.773 0.000 1.112 95 L HN 0.019 nan 8.230 nan 0.000 0.458 96 D N 3.611 124.072 120.400 0.101 0.000 2.489 96 D HA 0.187 4.836 4.640 0.014 0.000 0.237 96 D C -0.479 175.953 176.300 0.221 0.000 1.212 96 D CA 0.202 54.299 54.000 0.161 0.000 1.058 96 D CB -0.193 40.718 40.800 0.185 0.000 1.098 96 D HN 0.228 nan 8.370 nan 0.000 0.509 97 I N 3.836 124.493 120.570 0.146 0.000 2.390 97 I HA 0.157 4.335 4.170 0.014 0.000 0.283 97 I C 0.164 176.329 176.117 0.081 0.000 1.016 97 I CA -0.834 60.556 61.300 0.151 0.000 1.151 97 I CB 1.282 39.364 38.000 0.137 0.000 1.293 97 I HN 0.070 nan 8.210 nan 0.000 0.458 98 Q N 3.991 123.833 119.800 0.069 0.000 2.286 98 Q HA 0.374 4.723 4.340 0.014 0.000 0.250 98 Q C -0.250 175.750 176.000 0.000 0.000 1.021 98 Q CA -0.769 55.051 55.803 0.028 0.000 0.930 98 Q CB 1.135 29.896 28.738 0.038 0.000 1.266 98 Q HN 0.504 nan 8.270 nan 0.000 0.491 99 E N -0.369 119.822 120.200 -0.014 0.000 2.415 99 E HA 0.216 4.574 4.350 0.014 0.000 0.263 99 E C 0.316 176.908 176.600 -0.014 0.000 0.995 99 E CA 0.871 57.255 56.400 -0.026 0.000 0.915 99 E CB 0.027 29.712 29.700 -0.025 0.000 0.951 99 E HN 0.742 nan 8.360 nan 0.000 0.449 100 G N 3.997 112.781 108.800 -0.027 0.000 2.184 100 G HA2 -0.247 3.721 3.960 0.014 0.000 0.264 100 G HA3 -0.247 3.721 3.960 0.014 0.000 0.264 100 G C -0.115 174.785 174.900 -0.001 0.000 0.975 100 G CA 0.329 45.419 45.100 -0.017 0.000 0.642 100 G HN 0.650 nan 8.290 nan 0.000 0.536 101 D N -0.561 119.842 120.400 0.005 0.000 2.382 101 D HA 0.473 5.121 4.640 0.014 0.000 0.240 101 D C -0.021 176.294 176.300 0.025 0.000 1.146 101 D CA 0.023 54.048 54.000 0.042 0.000 0.897 101 D CB 0.493 41.333 40.800 0.068 0.000 1.197 101 D HN 0.129 nan 8.370 nan 0.000 0.432 102 F N 1.785 121.713 119.950 -0.038 0.000 2.388 102 F HA 0.301 4.835 4.527 0.012 0.000 0.358 102 F C -0.064 175.685 175.800 -0.084 0.000 1.122 102 F CA -0.794 57.166 58.000 -0.067 0.000 1.056 102 F CB 0.877 39.827 39.000 -0.083 0.000 1.155 102 F HN 0.053 nan 8.300 nan 0.000 0.461 103 V N 5.674 125.646 119.914 0.097 0.000 2.513 103 V HA 0.679 4.808 4.120 0.014 0.000 0.299 103 V C -1.140 174.824 176.094 -0.218 0.000 1.035 103 V CA -0.763 61.525 62.300 -0.020 0.000 0.889 103 V CB 1.745 33.571 31.823 0.005 0.000 0.988 103 V HN 0.658 nan 8.190 nan 0.000 0.440 104 L N 4.768 125.869 121.223 -0.204 0.000 2.362 104 L HA 0.627 4.975 4.340 0.014 0.000 0.275 104 L C -1.317 175.501 176.870 -0.086 0.000 0.998 104 L CA -0.281 54.446 54.840 -0.187 0.000 0.820 104 L CB 2.120 44.129 42.059 -0.083 0.000 1.270 104 L HN 0.575 nan 8.230 nan 0.000 0.415 105 F N 2.287 122.314 119.950 0.128 0.000 2.402 105 F HA 0.383 4.917 4.527 0.012 0.000 0.355 105 F C 0.392 176.232 175.800 0.068 0.000 1.123 105 F CA -1.007 57.068 58.000 0.125 0.000 1.021 105 F CB 1.422 40.477 39.000 0.092 0.000 1.160 105 F HN 0.294 nan 8.300 nan 0.000 0.451 106 K N 2.961 123.518 120.400 0.262 0.000 2.258 106 K HA 0.491 4.820 4.320 0.014 0.000 0.284 106 K C -0.031 176.664 176.600 0.157 0.000 1.051 106 K CA -0.035 56.341 56.287 0.149 0.000 0.923 106 K CB 0.777 33.345 32.500 0.113 0.000 1.046 106 K HN 0.863 nan 8.250 nan 0.000 0.474 107 T N 0.118 114.752 114.554 0.132 0.000 2.742 107 T HA 0.294 4.652 4.350 0.014 0.000 0.282 107 T C 0.893 175.712 174.700 0.199 0.000 1.025 107 T CA -0.832 61.338 62.100 0.117 0.000 1.020 107 T CB 0.974 69.886 68.868 0.074 0.000 1.317 107 T HN 0.537 nan 8.240 nan 0.000 0.538 108 K N 0.423 120.913 120.400 0.149 0.000 2.211 108 K HA -0.107 4.221 4.320 0.014 0.000 0.204 108 K C 1.971 178.692 176.600 0.201 0.000 1.047 108 K CA 1.332 57.735 56.287 0.193 0.000 0.935 108 K CB -0.287 32.245 32.500 0.053 0.000 0.728 108 K HN 0.416 nan 8.250 nan 0.000 0.452 109 N N 0.553 119.320 118.700 0.111 0.000 2.149 109 N HA -0.132 4.617 4.740 0.014 0.000 0.188 109 N C 1.595 177.106 175.510 0.002 0.000 1.019 109 N CA 1.137 54.218 53.050 0.051 0.000 0.857 109 N CB -0.333 38.190 38.487 0.060 0.000 0.997 109 N HN 0.013 nan 8.380 nan 0.000 0.426 110 S N 0.151 115.813 115.700 -0.063 0.000 2.465 110 S HA -0.017 4.461 4.470 0.014 0.000 0.241 110 S C 0.894 175.209 174.600 -0.476 0.000 1.000 110 S CA 0.678 58.692 58.200 -0.311 0.000 0.964 110 S CB -0.234 62.661 63.200 -0.508 0.000 0.763 110 S HN 0.316 nan 8.310 nan 0.000 0.512 111 F N 1.269 121.209 119.950 -0.016 0.000 2.639 111 F HA 0.357 4.892 4.527 0.013 0.000 0.300 111 F C 0.637 176.421 175.800 -0.026 0.000 1.109 111 F CA -0.262 57.729 58.000 -0.015 0.000 1.335 111 F CB 0.239 39.230 39.000 -0.015 0.000 1.014 111 F HN 0.003 nan 8.300 nan 0.000 0.537 112 E N 0.262 120.500 120.200 0.064 0.000 2.199 112 E HA 0.158 4.517 4.350 0.014 0.000 0.269 112 E C -0.168 176.474 176.600 0.070 0.000 0.899 112 E CA -0.408 56.014 56.400 0.038 0.000 0.772 112 E CB 1.570 31.204 29.700 -0.110 0.000 1.155 112 E HN -0.016 nan 8.360 nan 0.000 0.408 113 D N 1.110 121.576 120.400 0.111 0.000 2.216 113 D HA 0.061 4.710 4.640 0.014 0.000 0.208 113 D C 0.427 176.816 176.300 0.148 0.000 0.960 113 D CA 0.483 54.552 54.000 0.114 0.000 0.861 113 D CB 0.283 41.148 40.800 0.108 0.000 0.985 113 D HN 0.434 nan 8.370 nan 0.000 0.493 114 A N 0.199 123.136 122.820 0.195 0.000 2.271 114 A HA 0.396 4.724 4.320 0.014 0.000 0.288 114 A C -0.392 177.328 177.584 0.226 0.000 1.094 114 A CA -0.533 51.613 52.037 0.182 0.000 0.828 114 A CB 0.171 19.245 19.000 0.124 0.000 1.091 114 A HN 0.086 nan 8.150 nan 0.000 0.493 115 F N 0.734 120.698 119.950 0.024 0.000 2.529 115 F HA 0.368 4.904 4.527 0.014 0.000 0.365 115 F C -0.031 175.723 175.800 -0.076 0.000 1.102 115 F CA 0.689 58.672 58.000 -0.027 0.000 1.271 115 F CB 0.233 39.127 39.000 -0.176 0.000 1.120 115 F HN 0.573 nan 8.300 nan 0.000 0.579 116 H N 6.346 124.743 119.070 -1.121 0.000 2.505 116 H HA 0.270 4.835 4.556 0.015 0.000 0.338 116 H C 0.261 174.974 175.328 -1.025 0.000 1.057 116 H CA -0.550 55.064 56.048 -0.724 0.000 1.202 116 H CB 0.958 30.576 29.762 -0.240 0.000 1.466 116 H HN 0.654 nan 8.280 nan 0.000 0.499 117 F N 0.611 120.316 119.950 -0.409 0.000 2.216 117 F HA -0.102 4.434 4.527 0.014 0.000 0.300 117 F C 1.531 177.269 175.800 -0.103 0.000 1.085 117 F CA 1.076 59.027 58.000 -0.082 0.000 1.326 117 F CB 0.281 39.317 39.000 0.060 0.000 1.027 117 F HN 0.480 nan 8.300 nan 0.000 0.497 118 E N 1.209 121.474 120.200 0.108 0.000 2.354 118 E HA 0.082 4.441 4.350 0.014 0.000 0.252 118 E C -0.458 176.151 176.600 0.015 0.000 1.330 118 E CA -0.426 55.982 56.400 0.013 0.000 1.658 118 E CB -0.397 29.340 29.700 0.061 0.000 1.460 118 E HN 0.227 nan 8.360 nan 0.000 0.435 119 F N -0.486 119.507 119.950 0.072 0.000 2.490 119 F HA 0.215 4.750 4.527 0.014 0.000 0.336 119 F C 0.532 176.440 175.800 0.180 0.000 1.178 119 F CA -1.072 56.972 58.000 0.073 0.000 1.301 119 F CB 0.248 39.274 39.000 0.042 0.000 1.175 119 F HN -0.157 nan 8.300 nan 0.000 0.593 120 I N 4.145 124.928 120.570 0.355 0.000 2.517 120 I HA 0.095 4.273 4.170 0.014 0.000 0.285 120 I C -0.129 176.218 176.117 0.383 0.000 1.106 120 I CA -0.159 61.263 61.300 0.203 0.000 1.402 120 I CB -0.987 37.055 38.000 0.071 0.000 1.399 120 I HN 0.748 nan 8.210 nan 0.000 0.535 121 F N 5.382 125.430 119.950 0.164 0.000 2.618 121 F HA 0.762 5.298 4.527 0.015 0.000 0.332 121 F C -0.507 175.353 175.800 0.100 0.000 1.061 121 F CA -1.313 56.821 58.000 0.224 0.000 0.974 121 F CB 0.759 39.889 39.000 0.216 0.000 1.310 121 F HN -0.032 nan 8.300 nan 0.000 0.491 122 V N 2.661 122.739 119.914 0.273 0.000 2.385 122 V HA 0.578 4.706 4.120 0.014 0.000 0.269 122 V C 0.578 176.769 176.094 0.161 0.000 1.043 122 V CA -0.507 61.847 62.300 0.090 0.000 0.906 122 V CB 0.183 32.100 31.823 0.157 0.000 0.995 122 V HN 1.060 nan 8.190 nan 0.000 0.467 123 A N 3.449 126.234 122.820 -0.058 0.000 2.351 123 A HA 0.314 4.642 4.320 0.014 0.000 0.257 123 A C 1.412 179.055 177.584 0.099 0.000 1.087 123 A CA 0.153 52.231 52.037 0.068 0.000 0.798 123 A CB 0.182 19.128 19.000 -0.092 0.000 1.033 123 A HN 1.017 nan 8.150 nan 0.000 0.488 124 E N 0.897 121.178 120.200 0.135 0.000 2.136 124 E HA -0.333 4.025 4.350 0.014 0.000 0.208 124 E C 1.296 177.934 176.600 0.062 0.000 1.035 124 E CA 2.342 58.796 56.400 0.090 0.000 0.838 124 E CB -0.136 29.613 29.700 0.082 0.000 0.748 124 E HN 0.830 nan 8.360 nan 0.000 0.459 125 D N 0.145 120.570 120.400 0.041 0.000 2.144 125 D HA -0.165 4.483 4.640 0.014 0.000 0.200 125 D C 1.925 178.254 176.300 0.049 0.000 0.978 125 D CA 1.348 55.368 54.000 0.035 0.000 0.833 125 D CB -0.435 40.370 40.800 0.008 0.000 0.961 125 D HN 0.335 nan 8.370 nan 0.000 0.470 126 A N 1.440 124.270 122.820 0.017 0.000 1.930 126 A HA 0.150 4.478 4.320 0.014 0.000 0.217 126 A C 2.522 180.174 177.584 0.113 0.000 1.175 126 A CA 2.147 54.204 52.037 0.033 0.000 0.627 126 A CB -0.812 18.152 19.000 -0.060 0.000 0.815 126 A HN 0.362 nan 8.150 nan 0.000 0.443 127 A N -0.179 122.692 122.820 0.085 0.000 1.883 127 A HA -0.196 4.132 4.320 0.014 0.000 0.217 127 A C 2.249 179.877 177.584 0.073 0.000 1.186 127 A CA 1.857 53.940 52.037 0.076 0.000 0.624 127 A CB -0.536 18.494 19.000 0.051 0.000 0.822 127 A HN 0.539 nan 8.150 nan 0.000 0.444 128 R N -2.016 118.531 120.500 0.078 0.000 2.083 128 R HA -0.216 4.133 4.340 0.014 0.000 0.237 128 R C 2.103 178.452 176.300 0.082 0.000 1.137 128 R CA 2.036 58.177 56.100 0.068 0.000 0.951 128 R CB -0.580 29.759 30.300 0.065 0.000 0.851 128 R HN 0.634 nan 8.270 nan 0.000 0.434 129 Y N 1.004 121.303 120.300 -0.002 0.000 2.151 129 Y HA -0.263 4.294 4.550 0.012 0.000 0.284 129 Y C 1.778 177.677 175.900 -0.002 0.000 1.166 129 Y CA 1.945 60.042 58.100 -0.005 0.000 1.163 129 Y CB -0.181 38.270 38.460 -0.015 0.000 0.974 129 Y HN 0.070 nan 8.280 nan 0.000 0.511 130 L N -0.652 120.610 121.223 0.065 0.000 2.044 130 L HA -0.144 4.204 4.340 0.014 0.000 0.205 130 L C 2.849 179.671 176.870 -0.081 0.000 1.075 130 L CA 0.976 55.806 54.840 -0.016 0.000 0.747 130 L CB -1.092 41.017 42.059 0.083 0.000 0.903 130 L HN 0.287 nan 8.230 nan 0.000 0.435 131 A N 0.351 123.145 122.820 -0.044 0.000 1.903 131 A HA -0.286 4.043 4.320 0.014 0.000 0.219 131 A C 1.891 179.429 177.584 -0.078 0.000 1.191 131 A CA 2.367 54.375 52.037 -0.049 0.000 0.638 131 A CB -0.693 18.297 19.000 -0.017 0.000 0.823 131 A HN 0.414 nan 8.150 nan 0.000 0.451 132 D N -0.574 119.762 120.400 -0.106 0.000 2.264 132 D HA -0.069 4.580 4.640 0.014 0.000 0.208 132 D C 1.670 177.869 176.300 -0.169 0.000 0.966 132 D CA 0.793 54.719 54.000 -0.124 0.000 0.864 132 D CB -0.163 40.567 40.800 -0.117 0.000 0.933 132 D HN 0.253 nan 8.370 nan 0.000 0.499 133 K N 0.425 120.680 120.400 -0.242 0.000 2.366 133 K HA -0.002 4.327 4.320 0.014 0.000 0.198 133 K C 0.254 176.780 176.600 -0.123 0.000 1.044 133 K CA 0.193 56.350 56.287 -0.217 0.000 0.973 133 K CB 0.171 32.501 32.500 -0.284 0.000 0.767 133 K HN 0.168 nan 8.250 nan 0.000 0.475 134 Q N 0.775 120.512 119.800 -0.104 0.000 2.460 134 Q HA -0.195 4.154 4.340 0.014 0.000 0.311 134 Q C -0.020 175.934 176.000 -0.077 0.000 1.396 134 Q CA 0.679 56.437 55.803 -0.075 0.000 0.838 134 Q CB -2.412 26.293 28.738 -0.055 0.000 1.140 134 Q HN 0.515 nan 8.270 nan 0.000 0.415 135 I N -2.500 118.013 120.570 -0.095 0.000 2.779 135 I HA 0.101 4.279 4.170 0.014 0.000 0.285 135 I C 1.731 177.755 176.117 -0.155 0.000 1.134 135 I CA -0.157 61.075 61.300 -0.113 0.000 1.398 135 I CB 0.652 38.576 38.000 -0.126 0.000 1.404 135 I HN 0.236 nan 8.210 nan 0.000 0.587 136 R N 3.522 123.911 120.500 -0.185 0.000 2.161 136 R HA 0.390 4.739 4.340 0.014 0.000 0.213 136 R C 0.578 176.589 176.300 -0.483 0.000 1.055 136 R CA 0.589 56.558 56.100 -0.217 0.000 0.996 136 R CB -0.203 30.040 30.300 -0.095 0.000 0.901 136 R HN 0.884 nan 8.270 nan 0.000 0.456 137 G N -0.043 108.222 108.800 -0.892 0.000 2.632 137 G HA2 0.445 4.413 3.960 0.014 0.000 0.292 137 G HA3 0.445 4.413 3.960 0.014 0.000 0.292 137 G C -2.100 172.103 174.900 -1.162 0.000 1.465 137 G CA -0.454 43.747 45.100 -1.497 0.000 0.824 137 G HN 0.035 nan 8.290 nan 0.000 0.509 138 V N -0.035 119.508 119.914 -0.619 0.000 2.709 138 V HA 0.919 5.048 4.120 0.014 0.000 0.308 138 V C 0.172 176.268 176.094 0.002 0.000 1.062 138 V CA 0.289 62.432 62.300 -0.260 0.000 0.901 138 V CB 1.831 33.544 31.823 -0.185 0.000 1.003 138 V HN 1.526 nan 8.190 nan 0.000 0.425 139 G N 5.164 113.980 108.800 0.026 0.000 2.452 139 G HA2 0.702 4.671 3.960 0.014 0.000 0.324 139 G HA3 0.702 4.671 3.960 0.014 0.000 0.324 139 G C -1.636 173.274 174.900 0.018 0.000 1.214 139 G CA -0.532 44.600 45.100 0.053 0.000 0.947 139 G HN 0.740 nan 8.290 nan 0.000 0.478 140 I N 0.159 120.763 120.570 0.056 0.000 2.892 140 I HA 0.460 4.638 4.170 0.014 0.000 0.306 140 I C -0.359 175.788 176.117 0.049 0.000 1.078 140 I CA -1.459 59.910 61.300 0.115 0.000 1.032 140 I CB 2.462 40.559 38.000 0.161 0.000 1.229 140 I HN 0.540 nan 8.210 nan 0.000 0.435 141 D N 4.767 125.203 120.400 0.060 0.000 2.395 141 D HA 0.378 5.026 4.640 0.014 0.000 0.226 141 D C -0.159 176.141 176.300 0.001 0.000 1.146 141 D CA -0.118 53.887 54.000 0.009 0.000 0.830 141 D CB -0.017 40.777 40.800 -0.009 0.000 0.958 141 D HN 0.468 nan 8.370 nan 0.000 0.501 142 A N -0.054 122.763 122.820 -0.005 0.000 2.330 142 A HA 0.511 4.840 4.320 0.014 0.000 0.329 142 A C 0.997 178.500 177.584 -0.136 0.000 1.135 142 A CA -0.766 51.199 52.037 -0.121 0.000 0.817 142 A CB 0.851 19.721 19.000 -0.217 0.000 1.269 142 A HN 0.170 nan 8.150 nan 0.000 0.469 143 L N 0.791 121.932 121.223 -0.136 0.000 2.353 143 L HA 0.021 4.369 4.340 0.014 0.000 0.220 143 L C 1.240 178.137 176.870 0.044 0.000 1.133 143 L CA 1.174 56.035 54.840 0.036 0.000 0.798 143 L CB -0.376 41.794 42.059 0.185 0.000 0.922 143 L HN 0.797 nan 8.230 nan 0.000 0.445 144 G N -1.260 107.485 108.800 -0.093 0.000 2.667 144 G HA2 0.384 4.353 3.960 0.014 0.000 0.298 144 G HA3 0.384 4.353 3.960 0.014 0.000 0.298 144 G C -0.232 174.795 174.900 0.212 0.000 1.377 144 G CA -0.555 44.611 45.100 0.109 0.000 0.964 144 G HN -0.048 nan 8.290 nan 0.000 0.493 145 I N -0.438 120.274 120.570 0.236 0.000 3.684 145 I HA 0.303 4.482 4.170 0.014 0.000 0.304 145 I C 0.481 176.819 176.117 0.368 0.000 1.278 145 I CA 0.471 61.899 61.300 0.214 0.000 1.272 145 I CB -0.028 37.958 38.000 -0.024 0.000 1.029 145 I HN 0.570 nan 8.210 nan 0.000 0.458 146 E N 1.235 121.722 120.200 0.478 0.000 2.335 146 E HA 0.469 4.827 4.350 0.014 0.000 0.280 146 E C -1.054 175.624 176.600 0.131 0.000 0.918 146 E CA -0.871 55.704 56.400 0.293 0.000 0.765 146 E CB 1.333 31.229 29.700 0.327 0.000 1.218 146 E HN 0.281 nan 8.360 nan 0.000 0.425 147 R N 2.145 122.287 120.500 -0.597 0.000 2.716 147 R HA 0.750 5.098 4.340 0.014 0.000 0.271 147 R C -0.715 175.123 176.300 -0.771 0.000 1.028 147 R CA -0.351 55.423 56.100 -0.544 0.000 0.883 147 R CB 0.897 30.871 30.300 -0.543 0.000 1.250 147 R HN 0.821 nan 8.270 nan 0.000 0.465 148 A N 0.343 122.923 122.820 -0.401 0.000 2.822 148 A HA -0.221 4.107 4.320 0.014 0.000 0.287 148 A C -0.424 177.030 177.584 -0.216 0.000 1.479 148 A CA 1.664 53.539 52.037 -0.269 0.000 0.779 148 A CB -1.861 17.007 19.000 -0.220 0.000 1.022 148 A HN 0.648 nan 8.150 nan 0.000 0.532 149 Q N -0.496 119.160 119.800 -0.240 0.000 3.021 149 Q HA 0.258 4.607 4.340 0.014 0.000 0.234 149 Q C -0.388 175.497 176.000 -0.192 0.000 0.930 149 Q CA -0.371 55.338 55.803 -0.157 0.000 0.714 149 Q CB 1.141 29.816 28.738 -0.106 0.000 1.325 149 Q HN 0.680 nan 8.270 nan 0.000 0.473 150 E N 0.030 120.154 120.200 -0.127 0.000 2.502 150 E HA 0.021 4.379 4.350 0.014 0.000 0.261 150 E C 0.880 177.437 176.600 -0.072 0.000 0.974 150 E CA 1.435 57.772 56.400 -0.105 0.000 0.936 150 E CB 0.367 30.038 29.700 -0.048 0.000 0.926 150 E HN 0.872 nan 8.360 nan 0.000 0.459 151 G N 3.878 112.655 108.800 -0.038 0.000 2.184 151 G HA2 -0.351 3.617 3.960 0.014 0.000 0.264 151 G HA3 -0.351 3.617 3.960 0.014 0.000 0.264 151 G C 0.108 175.082 174.900 0.122 0.000 0.975 151 G CA 0.529 45.661 45.100 0.052 0.000 0.642 151 G HN 0.970 nan 8.290 nan 0.000 0.536 152 H N -1.302 117.781 119.070 0.021 0.000 2.604 152 H HA -0.151 4.414 4.556 0.014 0.000 0.321 152 H C -0.446 174.931 175.328 0.082 0.000 1.132 152 H CA 0.948 57.028 56.048 0.054 0.000 1.129 152 H CB -1.073 28.691 29.762 0.003 0.000 1.526 152 H HN 0.512 nan 8.280 nan 0.000 0.415 153 P HA -0.183 nan 4.420 nan 0.000 0.219 153 P C 1.449 178.808 177.300 0.099 0.000 1.146 153 P CA 1.566 64.726 63.100 0.099 0.000 0.808 153 P CB 0.327 32.067 31.700 0.067 0.000 0.779 154 T N -0.827 113.795 114.554 0.114 0.000 2.701 154 T HA -0.138 4.221 4.350 0.014 0.000 0.263 154 T C 1.646 176.321 174.700 -0.042 0.000 1.040 154 T CA 1.569 63.703 62.100 0.058 0.000 1.147 154 T CB -0.972 67.948 68.868 0.088 0.000 0.865 154 T HN 0.259 nan 8.240 nan 0.000 0.426 155 H N 1.235 120.262 119.070 -0.072 0.000 2.290 155 H HA -0.007 4.558 4.556 0.015 0.000 0.298 155 H C 2.424 177.542 175.328 -0.349 0.000 1.087 155 H CA 1.593 57.425 56.048 -0.359 0.000 1.291 155 H CB -0.077 29.545 29.762 -0.233 0.000 1.369 155 H HN 0.280 nan 8.280 nan 0.000 0.492 156 K N -0.337 120.133 120.400 0.117 0.000 2.020 156 K HA -0.160 4.169 4.320 0.014 0.000 0.212 156 K C 2.261 178.926 176.600 0.108 0.000 1.050 156 K CA 2.084 58.474 56.287 0.171 0.000 0.929 156 K CB -0.314 32.280 32.500 0.156 0.000 0.714 156 K HN 0.273 nan 8.250 nan 0.000 0.443 157 T N 1.970 116.559 114.554 0.057 0.000 2.665 157 T HA -0.157 4.201 4.350 0.014 0.000 0.268 157 T C 1.898 176.609 174.700 0.019 0.000 1.035 157 T CA 1.301 63.425 62.100 0.040 0.000 1.151 157 T CB -0.289 68.597 68.868 0.030 0.000 0.862 157 T HN 0.104 nan 8.240 nan 0.000 0.438 158 L N -0.517 120.675 121.223 -0.051 0.000 2.027 158 L HA -0.031 4.318 4.340 0.014 0.000 0.206 158 L C 2.473 179.351 176.870 0.013 0.000 1.074 158 L CA 1.230 56.017 54.840 -0.090 0.000 0.745 158 L CB -0.596 41.330 42.059 -0.221 0.000 0.898 158 L HN 0.166 nan 8.230 nan 0.000 0.433 159 F N 0.333 120.317 119.950 0.058 0.000 2.095 159 F HA -0.224 4.312 4.527 0.014 0.000 0.298 159 F C 2.849 178.667 175.800 0.030 0.000 1.104 159 F CA 1.303 59.335 58.000 0.054 0.000 1.232 159 F CB -1.285 37.764 39.000 0.081 0.000 0.987 159 F HN -0.017 nan 8.300 nan 0.000 0.475 160 S N -0.356 115.475 115.700 0.219 0.000 2.419 160 S HA -0.128 4.351 4.470 0.014 0.000 0.235 160 S C 2.030 176.677 174.600 0.079 0.000 1.019 160 S CA 0.983 59.257 58.200 0.122 0.000 0.982 160 S CB -0.579 62.675 63.200 0.090 0.000 0.789 160 S HN 0.337 nan 8.310 nan 0.000 0.490 161 A N 0.216 123.076 122.820 0.067 0.000 2.278 161 A HA 0.522 4.850 4.320 0.014 0.000 0.212 161 A C 1.512 179.111 177.584 0.025 0.000 1.213 161 A CA 0.540 52.595 52.037 0.029 0.000 0.840 161 A CB -0.791 18.210 19.000 0.002 0.000 0.866 161 A HN 0.782 nan 8.150 nan 0.000 0.489 162 G N -0.921 107.915 108.800 0.059 0.000 2.179 162 G HA2 -0.207 3.761 3.960 0.014 0.000 0.257 162 G HA3 -0.207 3.761 3.960 0.014 0.000 0.257 162 G C 0.136 175.052 174.900 0.027 0.000 1.010 162 G CA 0.333 45.462 45.100 0.048 0.000 0.736 162 G HN 0.776 nan 8.290 nan 0.000 0.513 163 V N 1.397 121.328 119.914 0.028 0.000 2.461 163 V HA 0.411 4.540 4.120 0.014 0.000 0.275 163 V C 1.213 177.305 176.094 -0.004 0.000 1.047 163 V CA -0.580 61.689 62.300 -0.053 0.000 0.955 163 V CB 1.228 32.994 31.823 -0.096 0.000 0.988 163 V HN 0.335 nan 8.190 nan 0.000 0.471 164 I N 5.825 126.348 120.570 -0.078 0.000 2.588 164 I HA 0.205 4.383 4.170 0.014 0.000 0.283 164 I C 0.006 176.122 176.117 -0.003 0.000 1.119 164 I CA 0.371 61.684 61.300 0.022 0.000 1.419 164 I CB 0.573 38.607 38.000 0.058 0.000 1.394 164 I HN 0.431 nan 8.210 nan 0.000 0.562 165 I N 7.227 127.876 120.570 0.132 0.000 2.330 165 I HA 0.351 4.529 4.170 0.014 0.000 0.289 165 I C -0.278 175.926 176.117 0.144 0.000 1.001 165 I CA -0.281 61.072 61.300 0.087 0.000 1.193 165 I CB 0.900 38.924 38.000 0.040 0.000 1.345 165 I HN 0.358 nan 8.210 nan 0.000 0.461 166 I N 6.460 127.106 120.570 0.126 0.000 2.336 166 I HA 0.364 4.543 4.170 0.014 0.000 0.292 166 I C -0.002 176.080 176.117 -0.059 0.000 0.991 166 I CA -0.410 60.916 61.300 0.044 0.000 1.227 166 I CB 1.066 39.112 38.000 0.076 0.000 1.366 166 I HN 0.584 nan 8.210 nan 0.000 0.466 167 E N 3.051 123.108 120.200 -0.239 0.000 2.299 167 E HA 0.601 4.960 4.350 0.014 0.000 0.260 167 E C 0.540 176.970 176.600 -0.283 0.000 0.944 167 E CA -0.574 55.671 56.400 -0.258 0.000 0.815 167 E CB 1.769 31.288 29.700 -0.302 0.000 1.252 167 E HN 0.811 nan 8.360 nan 0.000 0.418 168 G N 0.779 109.498 108.800 -0.134 0.000 2.148 168 G HA2 -0.275 3.693 3.960 0.014 0.000 0.254 168 G HA3 -0.275 3.693 3.960 0.014 0.000 0.254 168 G C 0.110 174.978 174.900 -0.053 0.000 0.981 168 G CA -0.063 45.000 45.100 -0.062 0.000 0.670 168 G HN 0.291 nan 8.290 nan 0.000 0.528 169 L N 0.236 121.421 121.223 -0.064 0.000 2.506 169 L HA 0.288 4.637 4.340 0.014 0.000 0.281 169 L C 0.780 177.608 176.870 -0.070 0.000 1.228 169 L CA 0.016 54.815 54.840 -0.068 0.000 0.850 169 L CB 0.282 42.299 42.059 -0.071 0.000 1.110 169 L HN 0.052 nan 8.230 nan 0.000 0.496 170 R N 4.930 125.379 120.500 -0.085 0.000 2.320 170 R HA 0.354 4.703 4.340 0.014 0.000 0.319 170 R C -0.069 176.143 176.300 -0.147 0.000 0.969 170 R CA -0.243 55.793 56.100 -0.105 0.000 0.857 170 R CB 0.827 31.082 30.300 -0.075 0.000 1.160 170 R HN 0.646 nan 8.270 nan 0.000 0.491 171 L N 2.497 123.602 121.223 -0.197 0.000 2.906 171 L HA 0.156 4.505 4.340 0.014 0.000 0.255 171 L C 1.870 178.573 176.870 -0.279 0.000 1.166 171 L CA -0.019 54.692 54.840 -0.216 0.000 0.977 171 L CB 0.265 42.222 42.059 -0.169 0.000 1.313 171 L HN 0.425 nan 8.230 nan 0.000 0.549 172 K N -0.634 119.527 120.400 -0.399 0.000 2.281 172 K HA -0.151 4.178 4.320 0.014 0.000 0.203 172 K C 0.385 176.871 176.600 -0.189 0.000 1.046 172 K CA 1.490 57.450 56.287 -0.544 0.000 0.938 172 K CB 0.010 32.056 32.500 -0.757 0.000 0.737 172 K HN 0.181 nan 8.250 nan 0.000 0.458 173 D N 1.092 121.417 120.400 -0.125 0.000 2.363 173 D HA 0.083 4.731 4.640 0.014 0.000 0.214 173 D C -0.498 175.761 176.300 -0.068 0.000 1.093 173 D CA 0.086 54.075 54.000 -0.018 0.000 0.837 173 D CB 0.817 41.647 40.800 0.050 0.000 0.948 173 D HN -0.007 nan 8.370 nan 0.000 0.507 174 V N 2.756 122.526 119.914 -0.241 0.000 2.347 174 V HA 0.291 4.420 4.120 0.014 0.000 0.280 174 V C -2.211 173.721 176.094 -0.271 0.000 1.021 174 V CA -1.856 60.115 62.300 -0.547 0.000 0.847 174 V CB 1.597 32.966 31.823 -0.757 0.000 0.990 174 V HN -0.143 nan 8.190 nan 0.000 0.444 175 P HA 0.102 nan 4.420 nan 0.000 0.269 175 P C -0.028 177.320 177.300 0.080 0.000 1.209 175 P CA -0.240 62.872 63.100 0.020 0.000 0.776 175 P CB 0.501 32.244 31.700 0.072 0.000 0.876 176 E N 1.281 121.530 120.200 0.081 0.000 2.568 176 E HA 0.275 4.634 4.350 0.014 0.000 0.262 176 E C 0.425 177.069 176.600 0.073 0.000 0.961 176 E CA 0.570 57.020 56.400 0.085 0.000 0.945 176 E CB -0.316 29.443 29.700 0.098 0.000 0.924 176 E HN 0.697 nan 8.360 nan 0.000 0.467 177 G N 3.249 112.074 108.800 0.042 0.000 2.350 177 G HA2 0.033 4.002 3.960 0.014 0.000 0.276 177 G HA3 0.033 4.002 3.960 0.014 0.000 0.276 177 G C -1.236 173.561 174.900 -0.172 0.000 1.313 177 G CA -0.992 44.048 45.100 -0.101 0.000 0.903 177 G HN 0.551 nan 8.290 nan 0.000 0.490 178 R N -0.420 119.890 120.500 -0.316 0.000 2.357 178 R HA 0.618 4.967 4.340 0.014 0.000 0.296 178 R C -1.148 174.844 176.300 -0.513 0.000 1.052 178 R CA -0.104 55.839 56.100 -0.262 0.000 0.988 178 R CB 0.846 31.048 30.300 -0.164 0.000 1.025 178 R HN 0.502 nan 8.270 nan 0.000 0.469 179 Y N 0.742 121.043 120.300 0.001 0.000 2.609 179 Y HA 0.321 4.882 4.550 0.018 0.000 0.342 179 Y C -0.731 175.252 175.900 0.138 0.000 1.058 179 Y CA -1.003 57.143 58.100 0.077 0.000 1.055 179 Y CB 1.500 39.978 38.460 0.030 0.000 1.292 179 Y HN 0.447 nan 8.280 nan 0.000 0.476 180 F N 3.828 123.928 119.950 0.251 0.000 2.404 180 F HA 0.526 5.060 4.527 0.012 0.000 0.354 180 F C -0.374 175.584 175.800 0.263 0.000 1.122 180 F CA -0.692 57.414 58.000 0.177 0.000 1.080 180 F CB 0.627 39.687 39.000 0.100 0.000 1.131 180 F HN 0.451 nan 8.300 nan 0.000 0.471 181 M N 7.181 126.652 119.600 -0.215 0.000 2.264 181 M HA 0.585 5.073 4.480 0.014 0.000 0.352 181 M C -1.819 174.378 176.300 -0.173 0.000 1.173 181 M CA -0.563 54.658 55.300 -0.132 0.000 1.075 181 M CB 1.248 33.658 32.600 -0.316 0.000 1.621 181 M HN 0.389 nan 8.290 nan 0.000 0.457 182 V N 4.802 124.765 119.914 0.081 0.000 2.376 182 V HA 0.606 4.734 4.120 0.014 0.000 0.287 182 V C -0.311 175.778 176.094 -0.009 0.000 1.015 182 V CA -0.738 61.602 62.300 0.068 0.000 0.834 182 V CB 1.099 33.095 31.823 0.288 0.000 1.001 182 V HN 0.923 nan 8.190 nan 0.000 0.428 183 A N 4.354 127.120 122.820 -0.090 0.000 2.280 183 A HA 0.825 5.153 4.320 0.014 0.000 0.320 183 A C 0.318 177.899 177.584 -0.005 0.000 1.366 183 A CA -0.233 51.758 52.037 -0.077 0.000 0.938 183 A CB 0.663 19.571 19.000 -0.154 0.000 1.157 183 A HN 1.190 nan 8.150 nan 0.000 0.536 184 A N 5.531 128.366 122.820 0.025 0.000 2.394 184 A HA 0.727 5.056 4.320 0.014 0.000 0.333 184 A C -2.668 174.955 177.584 0.065 0.000 1.397 184 A CA -1.452 50.616 52.037 0.051 0.000 0.884 184 A CB 0.298 19.330 19.000 0.053 0.000 1.147 184 A HN 0.574 nan 8.150 nan 0.000 0.505 185 P HA 0.396 nan 4.420 nan 0.000 0.282 185 P C -0.094 177.255 177.300 0.081 0.000 1.259 185 P CA -0.545 62.623 63.100 0.113 0.000 0.826 185 P CB 0.931 32.806 31.700 0.290 0.000 1.064 186 L N 1.125 122.348 121.223 0.000 0.000 2.529 186 L HA 0.004 4.352 4.340 0.014 0.000 0.287 186 L C 1.420 178.310 176.870 0.034 0.000 1.241 186 L CA 0.383 55.217 54.840 -0.010 0.000 0.857 186 L CB -0.176 41.844 42.059 -0.065 0.000 1.113 186 L HN 0.472 nan 8.230 nan 0.000 0.504 187 K N 4.165 124.598 120.400 0.055 0.000 2.751 187 K HA 0.263 4.592 4.320 0.014 0.000 0.252 187 K C -0.371 176.281 176.600 0.086 0.000 1.277 187 K CA -0.273 56.078 56.287 0.107 0.000 1.226 187 K CB -0.305 32.240 32.500 0.075 0.000 1.658 187 K HN 0.429 nan 8.250 nan 0.000 0.303 188 L N 1.802 123.061 121.223 0.061 0.000 2.426 188 L HA 0.176 4.525 4.340 0.014 0.000 0.271 188 L C 0.018 176.953 176.870 0.109 0.000 1.169 188 L CA -0.702 54.148 54.840 0.016 0.000 0.836 188 L CB 1.026 43.006 42.059 -0.131 0.000 1.112 188 L HN 0.003 nan 8.230 nan 0.000 0.465 189 V N 1.582 121.530 119.914 0.057 0.000 2.435 189 V HA 0.468 4.596 4.120 0.014 0.000 0.290 189 V C 0.857 176.978 176.094 0.045 0.000 1.030 189 V CA 0.196 62.533 62.300 0.062 0.000 0.881 189 V CB 1.132 32.976 31.823 0.036 0.000 0.983 189 V HN 1.063 nan 8.190 nan 0.000 0.445 190 G N 3.615 112.450 108.800 0.059 0.000 2.198 190 G HA2 -0.224 3.744 3.960 0.014 0.000 0.260 190 G HA3 -0.224 3.744 3.960 0.014 0.000 0.260 190 G C 0.253 175.172 174.900 0.033 0.000 1.025 190 G CA 0.475 45.597 45.100 0.038 0.000 0.769 190 G HN 1.134 nan 8.290 nan 0.000 0.507 191 T N -2.865 111.721 114.554 0.053 0.000 2.952 191 T HA 0.604 4.962 4.350 0.014 0.000 0.286 191 T C 1.075 175.799 174.700 0.040 0.000 1.024 191 T CA 0.199 62.303 62.100 0.006 0.000 1.029 191 T CB 1.789 70.603 68.868 -0.091 0.000 1.094 191 T HN 0.171 nan 8.240 nan 0.000 0.515 192 D N -0.138 120.263 120.400 0.000 0.000 2.355 192 D HA 0.327 4.976 4.640 0.014 0.000 0.218 192 D C 0.737 177.017 176.300 -0.033 0.000 1.004 192 D CA -0.036 53.994 54.000 0.050 0.000 0.880 192 D CB 0.030 40.916 40.800 0.144 0.000 0.911 192 D HN 0.829 nan 8.370 nan 0.000 0.528 193 A N -0.415 122.270 122.820 -0.225 0.000 2.515 193 A HA 0.685 5.013 4.320 0.014 0.000 0.292 193 A C -1.910 175.264 177.584 -0.684 0.000 1.065 193 A CA -0.332 51.482 52.037 -0.372 0.000 0.641 193 A CB 1.084 19.573 19.000 -0.853 0.000 1.306 193 A HN 0.416 nan 8.150 nan 0.000 0.441 194 A N 0.661 123.002 122.820 -0.798 0.000 2.488 194 A HA 0.850 5.178 4.320 0.014 0.000 0.298 194 A C -3.217 174.151 177.584 -0.361 0.000 1.044 194 A CA -1.502 50.043 52.037 -0.819 0.000 0.693 194 A CB 1.385 19.427 19.000 -1.597 0.000 1.272 194 A HN 0.565 nan 8.150 nan 0.000 0.402 195 P HA 0.323 nan 4.420 nan 0.000 0.265 195 P C -0.268 177.001 177.300 -0.051 0.000 1.193 195 P CA 0.511 63.557 63.100 -0.089 0.000 0.765 195 P CB 0.985 32.629 31.700 -0.093 0.000 0.823 196 A N 3.416 126.239 122.820 0.006 0.000 2.365 196 A HA 0.634 4.962 4.320 0.014 0.000 0.318 196 A C -0.246 177.341 177.584 0.005 0.000 1.091 196 A CA -0.831 51.217 52.037 0.018 0.000 0.763 196 A CB 1.198 20.225 19.000 0.044 0.000 1.248 196 A HN 0.399 nan 8.150 nan 0.000 0.442 197 R N 1.447 121.951 120.500 0.006 0.000 2.207 197 R HA 0.551 4.899 4.340 0.014 0.000 0.334 197 R C -1.428 174.866 176.300 -0.011 0.000 1.013 197 R CA 0.021 56.119 56.100 -0.002 0.000 0.858 197 R CB 0.552 30.855 30.300 0.005 0.000 1.094 197 R HN 0.442 nan 8.270 nan 0.000 0.457 198 V N 6.621 126.514 119.914 -0.036 0.000 2.459 198 V HA 0.523 4.651 4.120 0.014 0.000 0.295 198 V C -0.293 175.754 176.094 -0.078 0.000 1.029 198 V CA -0.759 61.504 62.300 -0.061 0.000 0.874 198 V CB 1.574 33.343 31.823 -0.092 0.000 0.985 198 V HN 0.621 nan 8.190 nan 0.000 0.438 199 L N 5.028 126.206 121.223 -0.074 0.000 2.388 199 L HA 0.657 5.006 4.340 0.014 0.000 0.264 199 L C -1.465 175.322 176.870 -0.138 0.000 0.998 199 L CA -0.814 53.937 54.840 -0.149 0.000 0.817 199 L CB 2.305 44.241 42.059 -0.206 0.000 1.338 199 L HN 0.331 nan 8.230 nan 0.000 0.414 200 L N 2.213 123.307 121.223 -0.215 0.000 2.376 200 L HA 0.565 4.913 4.340 0.014 0.000 0.275 200 L C -0.889 175.992 176.870 0.019 0.000 0.987 200 L CA -0.065 54.735 54.840 -0.066 0.000 0.828 200 L CB 1.486 43.371 42.059 -0.291 0.000 1.249 200 L HN 0.242 nan 8.230 nan 0.000 0.409 201 F N 1.551 121.712 119.950 0.352 0.000 2.450 201 F HA 0.324 4.859 4.527 0.013 0.000 0.332 201 F C 0.879 176.940 175.800 0.435 0.000 1.093 201 F CA -0.734 57.470 58.000 0.341 0.000 1.003 201 F CB 1.498 40.644 39.000 0.244 0.000 1.151 201 F HN 0.599 nan 8.300 nan 0.000 0.474 202 D N 1.043 121.746 120.400 0.505 0.000 2.370 202 D HA 0.117 4.766 4.640 0.014 0.000 0.230 202 D C -0.072 176.310 176.300 0.136 0.000 1.143 202 D CA -0.189 53.976 54.000 0.274 0.000 0.834 202 D CB -0.090 40.864 40.800 0.257 0.000 0.944 202 D HN 0.674 nan 8.370 nan 0.000 0.504 203 R N -2.143 118.466 120.500 0.182 0.000 2.728 203 R HA 0.320 4.669 4.340 0.014 0.000 0.274 203 R C -1.128 175.169 176.300 -0.005 0.000 1.032 203 R CA -0.985 55.157 56.100 0.069 0.000 0.866 203 R CB 0.737 31.049 30.300 0.020 0.000 1.263 203 R HN -0.061 nan 8.270 nan 0.000 0.475 204 E N 1.619 121.737 120.200 -0.137 0.000 2.415 204 E HA 0.219 4.578 4.350 0.014 0.000 0.262 204 E C -1.866 174.446 176.600 -0.481 0.000 1.038 204 E CA -1.418 54.671 56.400 -0.518 0.000 0.921 204 E CB 0.732 30.156 29.700 -0.460 0.000 0.950 204 E HN 0.398 nan 8.360 nan 0.000 0.438 205 P HA 0.000 nan 4.420 nan 0.000 0.216 205 P CA 0.000 62.823 63.100 -0.462 0.000 0.800 205 P CB 0.000 31.321 31.700 -0.631 0.000 0.726