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_A 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 0.000 176.899 176.870 0.048 0.000 1.165 2 L CA 0.000 54.859 54.840 0.033 0.000 0.813 2 L CB 0.000 42.080 42.059 0.034 0.000 0.961 3 I N 0.655 121.264 120.570 0.064 0.000 3.145 3 I HA 0.722 4.843 4.170 -0.081 0.000 0.313 3 I C -1.660 174.527 176.117 0.116 0.000 1.122 3 I CA -1.181 60.175 61.300 0.093 0.000 0.987 3 I CB 2.130 40.181 38.000 0.084 0.000 1.236 3 I HN 0.412 nan 8.210 nan 0.000 0.453 4 L N 3.457 124.780 121.223 0.166 0.000 2.262 4 L HA 0.512 4.804 4.340 -0.081 0.000 0.288 4 L C -0.655 176.311 176.870 0.160 0.000 1.035 4 L CA -0.225 54.727 54.840 0.187 0.000 0.820 4 L CB 0.615 42.833 42.059 0.266 0.000 1.204 4 L HN 0.467 nan 8.230 nan 0.000 0.424 5 K N 4.191 124.654 120.400 0.105 0.000 2.281 5 K HA 0.588 4.859 4.320 -0.081 0.000 0.272 5 K C 0.742 177.366 176.600 0.040 0.000 1.048 5 K CA 0.394 56.724 56.287 0.073 0.000 0.898 5 K CB 1.035 33.565 32.500 0.049 0.000 1.128 5 K HN 0.820 nan 8.250 nan 0.000 0.460 6 G N 2.887 111.711 108.800 0.041 0.000 2.629 6 G HA2 -0.416 3.496 3.960 -0.081 0.000 0.313 6 G HA3 -0.416 3.496 3.960 -0.081 0.000 0.313 6 G C 0.677 175.517 174.900 -0.099 0.000 1.217 6 G CA 0.987 46.072 45.100 -0.025 0.000 0.994 6 G HN 0.586 nan 8.290 nan 0.000 0.549 7 T N -1.302 113.073 114.554 -0.299 0.000 3.186 7 T HA 0.530 4.831 4.350 -0.081 0.000 0.257 7 T C 0.586 175.139 174.700 -0.246 0.000 1.029 7 T CA 1.098 62.789 62.100 -0.681 0.000 0.916 7 T CB 0.258 68.223 68.868 -1.504 0.000 1.041 7 T HN 0.622 nan 8.240 nan 0.000 0.562 8 K N 1.067 121.419 120.400 -0.080 0.000 2.110 8 K HA 0.486 4.757 4.320 -0.081 0.000 0.263 8 K C -0.832 175.804 176.600 0.061 0.000 0.975 8 K CA -0.493 55.793 56.287 -0.002 0.000 0.895 8 K CB 1.174 33.668 32.500 -0.011 0.000 1.060 8 K HN -0.009 nan 8.250 nan 0.000 0.448 9 T N 3.037 117.632 114.554 0.069 0.000 2.743 9 T HA 0.342 4.643 4.350 -0.081 0.000 0.292 9 T C -0.502 174.232 174.700 0.056 0.000 0.972 9 T CA -0.682 61.464 62.100 0.076 0.000 0.967 9 T CB 0.567 69.483 68.868 0.079 0.000 0.926 9 T HN 0.423 nan 8.240 nan 0.000 0.459 10 V N 0.692 120.640 119.914 0.056 0.000 3.182 10 V HA 0.712 4.783 4.120 -0.081 0.000 0.311 10 V C -0.559 175.560 176.094 0.043 0.000 1.221 10 V CA -1.117 61.211 62.300 0.045 0.000 1.060 10 V CB 2.055 33.903 31.823 0.041 0.000 1.164 10 V HN 0.606 nan 8.190 nan 0.000 0.466 11 D N 0.414 120.835 120.400 0.036 0.000 2.278 11 D HA 0.580 5.171 4.640 -0.081 0.000 0.245 11 D C -1.679 174.637 176.300 0.026 0.000 1.052 11 D CA -0.198 53.821 54.000 0.031 0.000 0.834 11 D CB 2.184 43.003 40.800 0.032 0.000 1.194 11 D HN 0.541 nan 8.370 nan 0.000 0.481 12 L N 2.675 123.908 121.223 0.016 0.000 2.362 12 L HA 0.339 4.631 4.340 -0.081 0.000 0.275 12 L C -0.032 176.829 176.870 -0.015 0.000 0.998 12 L CA -0.362 54.483 54.840 0.007 0.000 0.820 12 L CB 1.741 43.808 42.059 0.013 0.000 1.270 12 L HN 0.338 nan 8.230 nan 0.000 0.415 13 S N 2.509 118.205 115.700 -0.007 0.000 2.632 13 S HA 0.311 4.733 4.470 -0.081 0.000 0.271 13 S C 0.964 175.539 174.600 -0.041 0.000 1.260 13 S CA -0.482 57.713 58.200 -0.007 0.000 1.010 13 S CB 1.401 64.615 63.200 0.022 0.000 0.965 13 S HN 0.627 nan 8.310 nan 0.000 0.534 14 K N 1.214 121.583 120.400 -0.051 0.000 2.160 14 K HA -0.165 4.106 4.320 -0.081 0.000 0.206 14 K C 1.037 177.631 176.600 -0.011 0.000 1.047 14 K CA 2.103 58.361 56.287 -0.048 0.000 0.930 14 K CB -0.999 31.520 32.500 0.033 0.000 0.720 14 K HN 0.776 nan 8.250 nan 0.000 0.450 15 D N 0.112 120.518 120.400 0.011 0.000 2.087 15 D HA -0.178 4.413 4.640 -0.081 0.000 0.192 15 D C 1.693 177.985 176.300 -0.013 0.000 0.993 15 D CA 2.058 56.062 54.000 0.007 0.000 0.828 15 D CB -0.108 40.702 40.800 0.016 0.000 0.968 15 D HN 0.495 nan 8.370 nan 0.000 0.448 16 E N 0.059 120.250 120.200 -0.015 0.000 2.107 16 E HA -0.089 4.212 4.350 -0.081 0.000 0.191 16 E C 1.958 178.528 176.600 -0.049 0.000 0.982 16 E CA 0.158 56.545 56.400 -0.023 0.000 0.809 16 E CB -0.094 29.601 29.700 -0.008 0.000 0.756 16 E HN 0.108 nan 8.360 nan 0.000 0.459 17 L N 1.723 122.913 121.223 -0.054 0.000 1.971 17 L HA -0.196 4.095 4.340 -0.081 0.000 0.215 17 L C 2.219 179.013 176.870 -0.126 0.000 1.072 17 L CA 2.215 57.002 54.840 -0.088 0.000 0.758 17 L CB -1.052 40.969 42.059 -0.063 0.000 0.889 17 L HN 0.047 nan 8.230 nan 0.000 0.433 18 T N -0.629 113.877 114.554 -0.080 0.000 2.737 18 T HA -0.256 4.045 4.350 -0.081 0.000 0.269 18 T C 1.703 176.353 174.700 -0.082 0.000 1.040 18 T CA 1.661 63.718 62.100 -0.071 0.000 1.142 18 T CB -0.224 68.624 68.868 -0.034 0.000 0.861 18 T HN 0.554 nan 8.240 nan 0.000 0.456 19 E N 0.726 120.880 120.200 -0.077 0.000 2.006 19 E HA -0.094 4.207 4.350 -0.081 0.000 0.192 19 E C 2.207 178.742 176.600 -0.108 0.000 0.993 19 E CA 0.935 57.291 56.400 -0.074 0.000 0.808 19 E CB -0.280 29.389 29.700 -0.051 0.000 0.764 19 E HN 0.446 nan 8.360 nan 0.000 0.449 20 I N 1.201 121.689 120.570 -0.136 0.000 2.143 20 I HA -0.372 3.749 4.170 -0.081 0.000 0.245 20 I C 2.527 178.486 176.117 -0.265 0.000 1.068 20 I CA 1.417 62.600 61.300 -0.195 0.000 1.326 20 I CB -0.333 37.485 38.000 -0.303 0.000 1.028 20 I HN 0.297 nan 8.210 nan 0.000 0.412 21 I N 0.358 120.721 120.570 -0.345 0.000 2.179 21 I HA -0.216 3.905 4.170 -0.081 0.000 0.242 21 I C 2.665 178.751 176.117 -0.053 0.000 1.088 21 I CA 1.581 62.728 61.300 -0.255 0.000 1.357 21 I CB -0.961 36.914 38.000 -0.209 0.000 1.051 21 I HN 0.310 nan 8.210 nan 0.000 0.409 22 G N 0.351 109.106 108.800 -0.074 0.000 2.532 22 G HA2 -0.242 3.669 3.960 -0.081 0.000 0.222 22 G HA3 -0.242 3.669 3.960 -0.081 0.000 0.222 22 G C 1.389 176.234 174.900 -0.090 0.000 1.102 22 G CA 0.528 45.593 45.100 -0.059 0.000 0.742 22 G HN 0.365 nan 8.290 nan 0.000 0.577 23 Q N -0.616 119.091 119.800 -0.156 0.000 2.365 23 Q HA 0.236 4.528 4.340 -0.081 0.000 0.203 23 Q C -0.592 175.034 176.000 -0.622 0.000 0.929 23 Q CA 0.241 55.822 55.803 -0.369 0.000 0.948 23 Q CB 0.134 28.584 28.738 -0.480 0.000 1.043 23 Q HN 0.503 nan 8.270 nan 0.000 0.505 24 F N -0.584 119.350 119.950 -0.026 0.000 2.588 24 F HA 0.271 4.751 4.527 -0.078 0.000 0.310 24 F C 1.008 176.811 175.800 0.004 0.000 1.082 24 F CA -1.084 56.923 58.000 0.013 0.000 0.929 24 F CB 1.620 40.663 39.000 0.072 0.000 1.254 24 F HN -0.230 nan 8.300 nan 0.000 0.455 25 D N 0.873 121.389 120.400 0.192 0.000 2.183 25 D HA -0.021 4.571 4.640 -0.081 0.000 0.203 25 D C 0.444 176.801 176.300 0.095 0.000 0.969 25 D CA 1.336 55.398 54.000 0.104 0.000 0.842 25 D CB 0.297 41.143 40.800 0.075 0.000 0.957 25 D HN 0.413 nan 8.370 nan 0.000 0.484 26 R N -0.180 120.384 120.500 0.107 0.000 2.795 26 R HA 0.587 4.878 4.340 -0.081 0.000 0.275 26 R C -1.107 175.215 176.300 0.037 0.000 0.981 26 R CA -0.709 55.425 56.100 0.055 0.000 0.917 26 R CB 2.986 33.294 30.300 0.014 0.000 1.202 26 R HN -0.232 nan 8.270 nan 0.000 0.469 27 V N 1.705 121.646 119.914 0.045 0.000 2.495 27 V HA 0.287 4.358 4.120 -0.081 0.000 0.298 27 V C -0.928 175.182 176.094 0.027 0.000 1.031 27 V CA -0.778 61.553 62.300 0.051 0.000 0.871 27 V CB 1.473 33.367 31.823 0.119 0.000 0.988 27 V HN 0.703 nan 8.190 nan 0.000 0.432 28 H N 4.439 123.394 119.070 -0.191 0.000 2.547 28 H HA 0.665 5.172 4.556 -0.082 0.000 0.342 28 H C -1.030 174.288 175.328 -0.016 0.000 1.048 28 H CA -0.564 55.413 56.048 -0.117 0.000 1.204 28 H CB 1.324 30.951 29.762 -0.224 0.000 1.493 28 H HN 0.585 nan 8.280 nan 0.000 0.511 29 I N 4.138 124.370 120.570 -0.564 0.000 2.354 29 I HA 0.160 4.281 4.170 -0.081 0.000 0.292 29 I C -0.458 175.362 176.117 -0.495 0.000 0.989 29 I CA -0.582 60.485 61.300 -0.387 0.000 1.188 29 I CB 1.416 39.332 38.000 -0.140 0.000 1.342 29 I HN 0.619 nan 8.210 nan 0.000 0.457 30 D N 6.813 127.071 120.400 -0.236 0.000 2.477 30 D HA 0.258 4.849 4.640 -0.081 0.000 0.239 30 D C -0.748 175.521 176.300 -0.051 0.000 1.102 30 D CA -0.560 53.390 54.000 -0.083 0.000 0.901 30 D CB 0.840 41.674 40.800 0.056 0.000 1.026 30 D HN 0.176 nan 8.370 nan 0.000 0.515 31 L N 2.936 124.120 121.223 -0.065 0.000 2.453 31 L HA 0.437 4.728 4.340 -0.081 0.000 0.272 31 L C 1.394 178.208 176.870 -0.093 0.000 1.182 31 L CA 0.969 55.770 54.840 -0.066 0.000 0.858 31 L CB 0.570 42.589 42.059 -0.068 0.000 1.120 31 L HN 0.647 nan 8.230 nan 0.000 0.474 32 G N 2.578 111.317 108.800 -0.102 0.000 2.221 32 G HA2 -0.353 3.558 3.960 -0.081 0.000 0.265 32 G HA3 -0.353 3.558 3.960 -0.081 0.000 0.265 32 G C 0.890 175.684 174.900 -0.177 0.000 1.041 32 G CA 0.756 45.759 45.100 -0.161 0.000 0.807 32 G HN 0.977 nan 8.290 nan 0.000 0.502 33 T N -0.751 113.732 114.554 -0.119 0.000 2.918 33 T HA 0.245 4.546 4.350 -0.081 0.000 0.271 33 T C 2.547 177.156 174.700 -0.152 0.000 1.104 33 T CA 2.651 64.698 62.100 -0.088 0.000 1.114 33 T CB -0.548 68.325 68.868 0.008 0.000 0.855 33 T HN 2.408 nan 8.240 nan 0.000 0.518 34 G N 1.454 110.110 108.800 -0.240 0.000 2.565 34 G HA2 -0.394 3.518 3.960 -0.081 0.000 0.295 34 G HA3 -0.394 3.518 3.960 -0.081 0.000 0.295 34 G C 0.348 175.093 174.900 -0.260 0.000 1.165 34 G CA 0.685 45.614 45.100 -0.285 0.000 0.977 34 G HN 0.661 nan 8.290 nan 0.000 0.546 35 D N 1.154 121.436 120.400 -0.197 0.000 2.349 35 D HA 0.416 5.008 4.640 -0.081 0.000 0.214 35 D C 1.817 177.999 176.300 -0.196 0.000 1.063 35 D CA 1.259 55.143 54.000 -0.193 0.000 0.847 35 D CB -0.158 40.578 40.800 -0.108 0.000 0.933 35 D HN 2.171 nan 8.370 nan 0.000 0.513 36 G N 0.756 109.459 108.800 -0.161 0.000 2.179 36 G HA2 -0.418 3.494 3.960 -0.081 0.000 0.260 36 G HA3 -0.418 3.494 3.960 -0.081 0.000 0.260 36 G C 1.328 176.339 174.900 0.185 0.000 0.977 36 G CA 0.345 45.463 45.100 0.031 0.000 0.641 36 G HN 0.412 nan 8.290 nan 0.000 0.533 37 R N -0.062 120.488 120.500 0.083 0.000 2.073 37 R HA -0.000 4.291 4.340 -0.081 0.000 0.229 37 R C 2.369 178.758 176.300 0.149 0.000 1.120 37 R CA 1.335 57.502 56.100 0.111 0.000 0.967 37 R CB -0.322 30.013 30.300 0.058 0.000 0.862 37 R HN 0.389 nan 8.270 nan 0.000 0.436 38 N N 0.894 119.665 118.700 0.117 0.000 2.084 38 N HA -0.130 4.561 4.740 -0.081 0.000 0.190 38 N C 1.791 177.353 175.510 0.086 0.000 1.030 38 N CA 1.150 54.275 53.050 0.126 0.000 0.849 38 N CB -0.150 38.390 38.487 0.088 0.000 1.012 38 N HN 0.172 nan 8.380 nan 0.000 0.423 39 I N -0.090 120.536 120.570 0.094 0.000 2.179 39 I HA -0.299 3.823 4.170 -0.081 0.000 0.242 39 I C 2.089 178.143 176.117 -0.105 0.000 1.088 39 I CA 0.999 62.294 61.300 -0.008 0.000 1.357 39 I CB -0.458 37.621 38.000 0.132 0.000 1.051 39 I HN 0.128 nan 8.210 nan 0.000 0.409 40 Y N 2.019 122.292 120.300 -0.045 0.000 2.081 40 Y HA -0.355 4.148 4.550 -0.079 0.000 0.280 40 Y C 2.759 178.595 175.900 -0.107 0.000 1.163 40 Y CA 2.272 60.335 58.100 -0.062 0.000 1.135 40 Y CB -0.307 38.168 38.460 0.024 0.000 0.970 40 Y HN 0.006 nan 8.280 nan 0.000 0.498 41 K N -0.342 120.095 120.400 0.062 0.000 2.020 41 K HA -0.236 4.035 4.320 -0.081 0.000 0.212 41 K C 1.981 178.474 176.600 -0.177 0.000 1.050 41 K CA 1.831 58.103 56.287 -0.025 0.000 0.929 41 K CB -0.471 32.060 32.500 0.051 0.000 0.714 41 K HN 0.300 nan 8.250 nan 0.000 0.443 42 L N 1.067 122.148 121.223 -0.236 0.000 1.997 42 L HA -0.218 4.074 4.340 -0.081 0.000 0.216 42 L C 2.512 179.008 176.870 -0.623 0.000 1.074 42 L CA 2.273 56.863 54.840 -0.417 0.000 0.763 42 L CB -1.094 40.627 42.059 -0.564 0.000 0.890 42 L HN 0.346 nan 8.230 nan 0.000 0.434 43 A N -1.246 121.107 122.820 -0.779 0.000 1.930 43 A HA -0.195 4.076 4.320 -0.081 0.000 0.217 43 A C 2.302 179.710 177.584 -0.293 0.000 1.175 43 A CA 1.621 53.321 52.037 -0.563 0.000 0.627 43 A CB -0.788 17.924 19.000 -0.480 0.000 0.815 43 A HN 0.359 nan 8.150 nan 0.000 0.443 44 I N 0.612 120.947 120.570 -0.391 0.000 2.264 44 I HA -0.244 3.877 4.170 -0.081 0.000 0.248 44 I C 1.446 177.481 176.117 -0.137 0.000 1.111 44 I CA 1.633 62.752 61.300 -0.302 0.000 1.382 44 I CB -0.173 37.589 38.000 -0.397 0.000 1.060 44 I HN 0.295 nan 8.210 nan 0.000 0.418 45 N N 0.439 119.072 118.700 -0.113 0.000 2.424 45 N HA 0.042 4.733 4.740 -0.081 0.000 0.178 45 N C 0.121 175.635 175.510 0.007 0.000 1.060 45 N CA 1.094 54.117 53.050 -0.044 0.000 0.901 45 N CB -0.317 38.144 38.487 -0.044 0.000 0.979 45 N HN 0.556 nan 8.380 nan 0.000 0.451 46 D N 0.959 121.384 120.400 0.042 0.000 2.502 46 D HA 0.184 4.775 4.640 -0.081 0.000 0.301 46 D C 0.545 176.948 176.300 0.171 0.000 1.202 46 D CA -0.472 53.603 54.000 0.126 0.000 0.878 46 D CB 0.176 nan 40.800 nan 0.000 1.062 46 D HN -0.154 nan 8.370 nan 0.000 0.499 47 Q N -0.358 119.528 119.800 0.144 0.000 2.515 47 Q HA -0.007 4.285 4.340 -0.081 0.000 0.212 47 Q C 0.494 176.716 176.000 0.370 0.000 0.970 47 Q CA 0.591 56.527 55.803 0.222 0.000 0.941 47 Q CB -0.030 28.808 28.738 0.166 0.000 0.998 47 Q HN 0.683 nan 8.270 nan 0.000 0.518 48 N N -0.789 118.083 118.700 0.287 0.000 2.203 48 N HA 0.038 4.730 4.740 -0.081 0.000 0.207 48 N C -0.744 174.956 175.510 0.317 0.000 1.130 48 N CA 0.018 53.279 53.050 0.351 0.000 0.861 48 N CB 0.937 39.528 38.487 0.173 0.000 1.005 48 N HN -0.112 nan 8.380 nan 0.000 0.507 49 T N 0.243 114.872 114.554 0.125 0.000 2.807 49 T HA 0.260 4.562 4.350 -0.081 0.000 0.279 49 T C -1.077 173.313 174.700 -0.517 0.000 0.993 49 T CA -0.500 61.487 62.100 -0.188 0.000 0.970 49 T CB 1.182 69.809 68.868 -0.403 0.000 0.950 49 T HN -0.022 nan 8.240 nan 0.000 0.441 50 F N 3.923 123.470 119.950 -0.672 0.000 2.411 50 F HA 0.523 5.003 4.527 -0.078 0.000 0.350 50 F C -1.109 174.370 175.800 -0.535 0.000 1.114 50 F CA -1.213 56.320 58.000 -0.779 0.000 1.135 50 F CB 0.322 39.016 39.000 -0.510 0.000 1.120 50 F HN 0.504 nan 8.300 nan 0.000 0.495 51 Y N 6.461 126.185 120.300 -0.960 0.000 2.341 51 Y HA 0.562 5.064 4.550 -0.081 0.000 0.337 51 Y C -0.249 175.195 175.900 -0.759 0.000 1.014 51 Y CA -0.803 56.942 58.100 -0.592 0.000 1.111 51 Y CB 1.322 39.582 38.460 -0.333 0.000 1.194 51 Y HN 0.328 nan 8.280 nan 0.000 0.462 52 I N 2.949 123.371 120.570 -0.247 0.000 2.410 52 I HA 0.474 4.596 4.170 -0.081 0.000 0.286 52 I C 0.270 176.370 176.117 -0.029 0.000 1.009 52 I CA -0.642 60.557 61.300 -0.168 0.000 1.111 52 I CB 1.688 39.647 38.000 -0.069 0.000 1.262 52 I HN 0.774 nan 8.210 nan 0.000 0.443 53 G N 7.281 116.124 108.800 0.072 0.000 2.335 53 G HA2 0.745 4.656 3.960 -0.081 0.000 0.316 53 G HA3 0.745 4.656 3.960 -0.081 0.000 0.316 53 G C -0.672 174.343 174.900 0.192 0.000 1.129 53 G CA -0.404 44.825 45.100 0.215 0.000 0.899 53 G HN 0.495 nan 8.290 nan 0.000 0.448 54 I N 2.043 122.656 120.570 0.071 0.000 2.433 54 I HA 0.449 4.570 4.170 -0.081 0.000 0.292 54 I C -0.949 175.154 176.117 -0.023 0.000 1.001 54 I CA -0.621 60.697 61.300 0.031 0.000 1.119 54 I CB 2.252 40.254 38.000 0.004 0.000 1.289 54 I HN 0.295 nan 8.210 nan 0.000 0.438 55 D N 7.554 127.931 120.400 -0.038 0.000 2.836 55 D HA 0.200 4.792 4.640 -0.081 0.000 0.215 55 D C -2.378 173.878 176.300 -0.074 0.000 1.255 55 D CA -1.106 52.840 54.000 -0.090 0.000 0.822 55 D CB 3.530 44.237 40.800 -0.156 0.000 1.656 55 D HN 0.138 nan 8.370 nan 0.000 0.511 56 P HA 0.043 nan 4.420 nan 0.000 0.236 56 P C 0.556 177.815 177.300 -0.069 0.000 1.177 56 P CA 0.175 63.247 63.100 -0.047 0.000 0.773 56 P CB 0.572 32.256 31.700 -0.027 0.000 0.878 57 V N 2.706 122.556 119.914 -0.106 0.000 2.322 57 V HA 0.072 4.144 4.120 -0.081 0.000 0.258 57 V C 1.674 177.652 176.094 -0.194 0.000 1.074 57 V CA -0.173 62.045 62.300 -0.136 0.000 0.909 57 V CB 0.340 32.084 31.823 -0.133 0.000 1.090 57 V HN 0.125 nan 8.190 nan 0.000 0.486 58 K N 2.574 122.858 120.400 -0.193 0.000 2.148 58 K HA -0.135 4.136 4.320 -0.081 0.000 0.204 58 K C 1.369 177.648 176.600 -0.535 0.000 1.050 58 K CA 1.194 57.342 56.287 -0.233 0.000 0.942 58 K CB 0.132 32.584 32.500 -0.080 0.000 0.724 58 K HN 0.493 nan 8.250 nan 0.000 0.446 59 E N 1.368 121.160 120.200 -0.679 0.000 2.153 59 E HA -0.099 4.203 4.350 -0.081 0.000 0.194 59 E C 1.366 177.598 176.600 -0.612 0.000 0.988 59 E CA 0.976 56.752 56.400 -1.039 0.000 0.811 59 E CB -0.168 29.151 29.700 -0.635 0.000 0.746 59 E HN 0.334 nan 8.360 nan 0.000 0.466 60 N N -0.059 118.420 118.700 -0.368 0.000 2.550 60 N HA -0.038 4.653 4.740 -0.081 0.000 0.186 60 N C 1.097 176.469 175.510 -0.230 0.000 1.110 60 N CA 0.595 53.501 53.050 -0.240 0.000 0.912 60 N CB 0.274 38.637 38.487 -0.207 0.000 0.968 60 N HN 0.238 nan 8.380 nan 0.000 0.448 61 L N -0.840 120.221 121.223 -0.270 0.000 2.556 61 L HA 0.149 4.440 4.340 -0.081 0.000 0.226 61 L C 1.471 178.346 176.870 0.009 0.000 1.089 61 L CA -0.152 54.522 54.840 -0.278 0.000 0.864 61 L CB -0.057 41.706 42.059 -0.494 0.000 1.067 61 L HN -0.128 nan 8.230 nan 0.000 0.477 62 F N 1.478 121.362 119.950 -0.109 0.000 2.063 62 F HA -0.345 4.184 4.527 0.002 0.000 0.298 62 F C 2.270 178.048 175.800 -0.035 0.000 1.105 62 F CA 1.621 59.590 58.000 -0.050 0.000 1.215 62 F CB -0.801 38.175 39.000 -0.039 0.000 0.972 62 F HN 0.214 nan 8.300 nan 0.000 0.483 63 D N -0.293 120.197 120.400 0.149 0.000 2.117 63 D HA -0.139 4.453 4.640 -0.081 0.000 0.197 63 D C 2.481 178.791 176.300 0.017 0.000 0.987 63 D CA 1.030 55.062 54.000 0.053 0.000 0.829 63 D CB -0.190 40.620 40.800 0.017 0.000 0.961 63 D HN 0.154 nan 8.370 nan 0.000 0.460 64 I N 0.223 120.806 120.570 0.021 0.000 2.400 64 I HA -0.099 4.023 4.170 -0.081 0.000 0.248 64 I C 2.425 178.660 176.117 0.197 0.000 1.109 64 I CA 0.548 61.871 61.300 0.039 0.000 1.425 64 I CB -1.191 36.851 38.000 0.071 0.000 1.094 64 I HN -0.060 nan 8.210 nan 0.000 0.425 65 S N 1.053 116.925 115.700 0.285 0.000 2.392 65 S HA -0.245 4.176 4.470 -0.081 0.000 0.232 65 S C 2.021 176.722 174.600 0.168 0.000 1.041 65 S CA 1.628 60.035 58.200 0.344 0.000 1.026 65 S CB -0.120 63.272 63.200 0.320 0.000 0.845 65 S HN 0.364 nan 8.310 nan 0.000 0.465 66 K N 0.359 120.814 120.400 0.092 0.000 2.148 66 K HA -0.042 4.229 4.320 -0.081 0.000 0.204 66 K C 2.351 178.972 176.600 0.035 0.000 1.050 66 K CA 1.177 57.483 56.287 0.032 0.000 0.942 66 K CB -0.127 32.369 32.500 -0.007 0.000 0.724 66 K HN 0.404 nan 8.250 nan 0.000 0.446 67 K N 1.550 121.968 120.400 0.031 0.000 2.076 67 K HA -0.085 4.187 4.320 -0.081 0.000 0.204 67 K C 2.122 178.773 176.600 0.085 0.000 1.051 67 K CA 0.976 57.266 56.287 0.006 0.000 0.949 67 K CB -0.064 32.360 32.500 -0.126 0.000 0.726 67 K HN 0.152 nan 8.250 nan 0.000 0.443 68 I N -1.264 119.391 120.570 0.142 0.000 2.614 68 I HA -0.114 4.007 4.170 -0.081 0.000 0.258 68 I C 2.004 178.189 176.117 0.113 0.000 1.189 68 I CA 1.134 62.545 61.300 0.184 0.000 1.462 68 I CB -0.166 37.930 38.000 0.159 0.000 1.092 68 I HN 0.098 nan 8.210 nan 0.000 0.442 69 I N 0.743 121.366 120.570 0.089 0.000 2.928 69 I HA -0.027 4.094 4.170 -0.081 0.000 0.266 69 I C 1.388 177.539 176.117 0.057 0.000 1.234 69 I CA 0.320 61.660 61.300 0.066 0.000 1.483 69 I CB -0.059 37.973 38.000 0.055 0.000 1.097 69 I HN 0.231 nan 8.210 nan 0.000 0.455 70 K N 0.981 121.416 120.400 0.059 0.000 2.159 70 K HA 0.004 4.276 4.320 -0.081 0.000 0.242 70 K C 0.209 176.842 176.600 0.055 0.000 1.043 70 K CA -0.286 56.030 56.287 0.050 0.000 0.856 70 K CB 0.310 32.839 32.500 0.048 0.000 1.072 70 K HN -0.160 nan 8.250 nan 0.000 0.514 71 K N 1.296 121.724 120.400 0.046 0.000 2.319 71 K HA 0.031 4.303 4.320 -0.081 0.000 0.265 71 K C -1.936 174.697 176.600 0.054 0.000 1.000 71 K CA -1.325 54.989 56.287 0.045 0.000 0.943 71 K CB 0.422 32.943 32.500 0.035 0.000 0.950 71 K HN 0.160 nan 8.250 nan 0.000 0.485 72 P HA -0.138 nan 4.420 nan 0.000 0.219 72 P C 0.275 177.605 177.300 0.050 0.000 1.146 72 P CA 1.233 64.366 63.100 0.055 0.000 0.808 72 P CB 0.226 31.955 31.700 0.047 0.000 0.779 73 S N -0.633 115.092 115.700 0.041 0.000 2.419 73 S HA -0.064 4.358 4.470 -0.081 0.000 0.233 73 S C 1.372 175.997 174.600 0.041 0.000 1.016 73 S CA 1.103 59.325 58.200 0.036 0.000 0.974 73 S CB -0.458 62.759 63.200 0.028 0.000 0.786 73 S HN 0.221 nan 8.310 nan 0.000 0.492 74 K N 0.065 120.493 120.400 0.047 0.000 2.469 74 K HA 0.357 4.628 4.320 -0.081 0.000 0.204 74 K C 0.920 177.559 176.600 0.065 0.000 1.047 74 K CA 0.570 56.885 56.287 0.047 0.000 1.072 74 K CB 1.161 33.682 32.500 0.035 0.000 0.863 74 K HN 0.447 nan 8.250 nan 0.000 0.530 75 G N 0.660 109.516 108.800 0.094 0.000 2.260 75 G HA2 -0.179 3.732 3.960 -0.081 0.000 0.179 75 G HA3 -0.179 3.732 3.960 -0.081 0.000 0.179 75 G C 0.524 175.549 174.900 0.208 0.000 1.002 75 G CA -0.386 44.810 45.100 0.160 0.000 0.677 75 G HN 0.399 nan 8.290 nan 0.000 0.486 76 G N -0.282 108.599 108.800 0.134 0.000 2.614 76 G HA2 0.554 4.465 3.960 -0.081 0.000 0.239 76 G HA3 0.554 4.465 3.960 -0.081 0.000 0.239 76 G C -0.644 174.326 174.900 0.116 0.000 1.240 76 G CA 0.361 45.536 45.100 0.126 0.000 0.842 76 G HN 0.861 nan 8.290 nan 0.000 0.584 77 L N -0.373 120.910 121.223 0.101 0.000 2.465 77 L HA 0.507 4.799 4.340 -0.081 0.000 0.257 77 L C 0.881 177.792 176.870 0.068 0.000 0.988 77 L CA -0.211 54.660 54.840 0.050 0.000 0.827 77 L CB 2.351 44.403 42.059 -0.012 0.000 1.397 77 L HN 0.637 nan 8.230 nan 0.000 0.410 78 S N -0.676 115.086 115.700 0.104 0.000 2.578 78 S HA 0.106 4.528 4.470 -0.081 0.000 0.228 78 S C 0.539 175.290 174.600 0.252 0.000 1.022 78 S CA 0.129 58.439 58.200 0.183 0.000 0.967 78 S CB -0.154 63.181 63.200 0.225 0.000 0.914 78 S HN 0.683 nan 8.310 nan 0.000 0.515 79 N N 1.701 120.454 118.700 0.088 0.000 2.327 79 N HA 0.172 4.863 4.740 -0.081 0.000 0.231 79 N C -0.557 174.688 175.510 -0.442 0.000 1.130 79 N CA -0.183 52.742 53.050 -0.208 0.000 0.845 79 N CB 0.436 38.666 38.487 -0.429 0.000 1.073 79 N HN 0.293 nan 8.380 nan 0.000 0.496 80 V N 0.321 120.032 119.914 -0.338 0.000 2.525 80 V HA 0.423 4.495 4.120 -0.081 0.000 0.299 80 V C -0.696 175.110 176.094 -0.480 0.000 1.034 80 V CA -1.049 60.945 62.300 -0.511 0.000 0.863 80 V CB 1.902 33.463 31.823 -0.436 0.000 0.999 80 V HN -0.005 nan 8.190 nan 0.000 0.423 81 V N 5.880 125.458 119.914 -0.560 0.000 2.604 81 V HA 0.695 4.766 4.120 -0.081 0.000 0.305 81 V C -1.459 174.422 176.094 -0.354 0.000 1.043 81 V CA -0.425 61.688 62.300 -0.311 0.000 0.888 81 V CB 1.885 33.719 31.823 0.019 0.000 0.995 81 V HN 0.647 nan 8.190 nan 0.000 0.429 82 F N 5.294 125.253 119.950 0.015 0.000 2.388 82 F HA 0.570 5.069 4.527 -0.046 0.000 0.358 82 F C 0.213 176.022 175.800 0.015 0.000 1.122 82 F CA -0.732 57.273 58.000 0.008 0.000 1.056 82 F CB 1.793 40.806 39.000 0.020 0.000 1.155 82 F HN 0.201 nan 8.300 nan 0.000 0.461 83 V N 5.454 125.492 119.914 0.207 0.000 2.439 83 V HA 0.342 4.413 4.120 -0.081 0.000 0.282 83 V C 0.145 176.288 176.094 0.082 0.000 1.039 83 V CA -0.625 61.740 62.300 0.109 0.000 0.913 83 V CB 1.643 33.503 31.823 0.062 0.000 0.983 83 V HN 0.480 nan 8.190 nan 0.000 0.460 84 I N 5.310 125.916 120.570 0.060 0.000 2.310 84 I HA 0.671 4.792 4.170 -0.081 0.000 0.287 84 I C 0.282 176.411 176.117 0.018 0.000 1.073 84 I CA 0.279 61.597 61.300 0.029 0.000 1.216 84 I CB 0.730 38.749 38.000 0.031 0.000 1.415 84 I HN 0.698 nan 8.210 nan 0.000 0.480 85 A N 4.588 127.413 122.820 0.008 0.000 2.594 85 A HA 0.928 5.199 4.320 -0.081 0.000 0.295 85 A C -1.137 176.446 177.584 -0.001 0.000 1.071 85 A CA -0.610 51.431 52.037 0.006 0.000 0.685 85 A CB 1.473 20.478 19.000 0.007 0.000 1.285 85 A HN 0.597 nan 8.150 nan 0.000 0.405 86 A N 0.241 123.064 122.820 0.004 0.000 2.325 86 A HA 0.714 4.985 4.320 -0.081 0.000 0.333 86 A C 1.232 178.819 177.584 0.005 0.000 1.155 86 A CA 0.115 52.157 52.037 0.009 0.000 0.814 86 A CB 0.736 19.751 19.000 0.025 0.000 1.206 86 A HN 2.339 nan 8.150 nan 0.000 0.482 87 A N 0.893 123.720 122.820 0.011 0.000 2.042 87 A HA -0.159 4.112 4.320 -0.081 0.000 0.222 87 A C 1.479 179.015 177.584 -0.080 0.000 1.167 87 A CA 1.932 53.955 52.037 -0.022 0.000 0.649 87 A CB -0.430 18.575 19.000 0.008 0.000 0.809 87 A HN 0.848 nan 8.150 nan 0.000 0.457 88 E N 0.179 120.343 120.200 -0.061 0.000 2.476 88 E HA 0.026 4.328 4.350 -0.081 0.000 0.191 88 E C 0.038 176.613 176.600 -0.041 0.000 1.064 88 E CA 0.793 57.138 56.400 -0.092 0.000 0.866 88 E CB -0.491 29.175 29.700 -0.057 0.000 0.952 88 E HN 0.655 nan 8.360 nan 0.000 0.492 89 S N 0.721 116.409 115.700 -0.019 0.000 2.849 89 S HA 0.252 4.673 4.470 -0.081 0.000 0.141 89 S C -0.427 174.179 174.600 0.010 0.000 1.109 89 S CA -0.914 57.286 58.200 0.001 0.000 1.106 89 S CB -0.217 62.990 63.200 0.013 0.000 1.637 89 S HN 0.021 nan 8.310 nan 0.000 0.457 90 L N 2.548 123.775 121.223 0.007 0.000 2.397 90 L HA 0.534 4.825 4.340 -0.081 0.000 0.271 90 L C -1.882 175.003 176.870 0.026 0.000 1.148 90 L CA -1.511 53.335 54.840 0.010 0.000 0.825 90 L CB -0.637 41.425 42.059 0.006 0.000 1.117 90 L HN 0.381 nan 8.230 nan 0.000 0.456 91 P HA 0.017 nan 4.420 nan 0.000 0.268 91 P C 0.847 178.121 177.300 -0.043 0.000 1.204 91 P CA -0.288 62.799 63.100 -0.021 0.000 0.768 91 P CB 0.274 31.919 31.700 -0.091 0.000 0.842 92 F N 1.835 121.792 119.950 0.011 0.000 2.236 92 F HA -0.166 4.314 4.527 -0.080 0.000 0.302 92 F C 1.188 176.995 175.800 0.012 0.000 1.073 92 F CA 1.252 59.257 58.000 0.008 0.000 1.336 92 F CB -1.219 37.785 39.000 0.006 0.000 1.040 92 F HN 0.185 nan 8.300 nan 0.000 0.507 93 E N 0.917 120.662 120.200 -0.759 0.000 2.516 93 E HA 0.044 4.346 4.350 -0.081 0.000 0.199 93 E C 1.407 177.895 176.600 -0.186 0.000 1.069 93 E CA 0.605 56.676 56.400 -0.548 0.000 0.876 93 E CB -0.303 29.034 29.700 -0.604 0.000 0.843 93 E HN 0.566 nan 8.360 nan 0.000 0.530 94 L N -0.086 121.073 121.223 -0.108 0.000 2.808 94 L HA 0.202 4.493 4.340 -0.081 0.000 0.246 94 L C 0.590 177.464 176.870 0.006 0.000 1.153 94 L CA -0.359 54.461 54.840 -0.033 0.000 0.956 94 L CB 0.288 42.332 42.059 -0.025 0.000 1.270 94 L HN -0.084 nan 8.230 nan 0.000 0.528 95 K N 1.524 121.941 120.400 0.028 0.000 2.448 95 K HA -0.090 4.182 4.320 -0.081 0.000 0.278 95 K C 0.749 177.369 176.600 0.033 0.000 1.009 95 K CA 0.291 56.604 56.287 0.043 0.000 0.995 95 K CB 0.227 32.771 32.500 0.074 0.000 0.917 95 K HN 0.102 nan 8.250 nan 0.000 0.481 96 N N 3.407 122.122 118.700 0.024 0.000 2.727 96 N HA -0.235 4.456 4.740 -0.081 0.000 0.249 96 N C -0.315 175.212 175.510 0.027 0.000 1.048 96 N CA 0.935 53.998 53.050 0.022 0.000 0.714 96 N CB -1.082 37.418 38.487 0.022 0.000 0.959 96 N HN 0.716 nan 8.380 nan 0.000 0.544 97 I N -1.874 118.715 120.570 0.031 0.000 4.312 97 I HA 0.316 4.438 4.170 -0.081 0.000 0.324 97 I C 0.670 176.816 176.117 0.048 0.000 1.298 97 I CA 0.552 61.873 61.300 0.035 0.000 1.231 97 I CB 0.097 38.115 38.000 0.030 0.000 1.152 97 I HN 0.401 nan 8.210 nan 0.000 0.421 98 A N 0.348 123.199 122.820 0.051 0.000 2.325 98 A HA 0.319 4.591 4.320 -0.081 0.000 0.333 98 A C 0.181 177.815 177.584 0.084 0.000 1.155 98 A CA -0.479 51.597 52.037 0.064 0.000 0.814 98 A CB 0.619 19.651 19.000 0.053 0.000 1.206 98 A HN 0.208 nan 8.150 nan 0.000 0.482 99 D N 0.343 120.802 120.400 0.099 0.000 2.333 99 D HA 0.062 4.653 4.640 -0.081 0.000 0.208 99 D C 0.184 176.590 176.300 0.177 0.000 0.984 99 D CA 1.542 55.613 54.000 0.118 0.000 0.873 99 D CB 0.298 41.156 40.800 0.097 0.000 0.935 99 D HN 0.620 nan 8.370 nan 0.000 0.521 100 S N -0.100 115.726 115.700 0.210 0.000 2.548 100 S HA 0.548 4.970 4.470 -0.081 0.000 0.278 100 S C -0.957 173.793 174.600 0.251 0.000 1.150 100 S CA -0.907 57.469 58.200 0.293 0.000 0.907 100 S CB 1.310 64.753 63.200 0.405 0.000 1.108 100 S HN -0.015 nan 8.310 nan 0.000 0.459 101 I N 1.617 122.314 120.570 0.213 0.000 2.740 101 I HA 0.771 4.892 4.170 -0.081 0.000 0.303 101 I C -0.109 176.127 176.117 0.198 0.000 1.044 101 I CA -0.633 60.746 61.300 0.131 0.000 1.064 101 I CB 2.349 40.483 38.000 0.223 0.000 1.249 101 I HN 0.701 nan 8.210 nan 0.000 0.433 102 S N 4.778 120.546 115.700 0.113 0.000 2.572 102 S HA 0.670 5.091 4.470 -0.081 0.000 0.274 102 S C -0.976 173.655 174.600 0.052 0.000 1.150 102 S CA -0.448 57.855 58.200 0.171 0.000 0.944 102 S CB 1.267 64.629 63.200 0.270 0.000 1.071 102 S HN 0.404 nan 8.310 nan 0.000 0.479 103 I N 5.072 125.656 120.570 0.023 0.000 2.521 103 I HA 0.346 4.467 4.170 -0.081 0.000 0.277 103 I C -1.103 174.920 176.117 -0.156 0.000 1.054 103 I CA -0.400 60.810 61.300 -0.150 0.000 1.117 103 I CB 1.172 38.922 38.000 -0.416 0.000 1.217 103 I HN 0.337 nan 8.210 nan 0.000 0.469 104 L N 6.580 127.696 121.223 -0.178 0.000 2.264 104 L HA 0.463 4.755 4.340 -0.081 0.000 0.289 104 L C -0.305 176.469 176.870 -0.160 0.000 1.044 104 L CA -0.752 53.880 54.840 -0.347 0.000 0.807 104 L CB 0.416 42.250 42.059 -0.375 0.000 1.192 104 L HN 0.512 nan 8.230 nan 0.000 0.425 105 F N 1.993 121.953 119.950 0.017 0.000 3.027 105 F HA -0.180 4.296 4.527 -0.085 0.000 0.276 105 F C -1.782 174.038 175.800 0.032 0.000 0.967 105 F CA -0.608 57.469 58.000 0.129 0.000 0.929 105 F CB -2.007 37.139 39.000 0.243 0.000 0.873 105 F HN 0.380 nan 8.300 nan 0.000 0.787 106 P HA 0.273 nan 4.420 nan 0.000 0.274 106 P C -0.105 177.233 177.300 0.063 0.000 1.246 106 P CA 0.023 63.082 63.100 -0.069 0.000 0.795 106 P CB 1.168 32.811 31.700 -0.095 0.000 1.006 107 W N -0.528 120.719 121.300 -0.088 0.000 3.274 107 W HA 0.638 5.189 4.660 -0.181 0.000 0.353 107 W C 0.314 176.742 176.519 -0.152 0.000 1.147 107 W CA -0.096 57.183 57.345 -0.110 0.000 1.054 107 W CB -0.627 28.743 29.460 -0.150 0.000 1.510 107 W HN 0.875 nan 8.180 nan 0.000 0.602 108 G N 0.830 109.824 108.800 0.323 0.000 2.602 108 G HA2 -0.361 3.550 3.960 -0.081 0.000 0.317 108 G HA3 -0.361 3.550 3.960 -0.081 0.000 0.317 108 G C 1.109 175.974 174.900 -0.059 0.000 1.327 108 G CA 3.196 48.349 45.100 0.088 0.000 0.971 108 G HN 1.702 nan 8.290 nan 0.000 0.540 109 T N -1.412 113.046 114.554 -0.161 0.000 2.833 109 T HA -0.038 4.263 4.350 -0.081 0.000 0.269 109 T C 2.510 176.759 174.700 -0.751 0.000 1.054 109 T CA 2.302 64.096 62.100 -0.511 0.000 1.135 109 T CB -0.147 68.425 68.868 -0.494 0.000 0.869 109 T HN 1.120 nan 8.240 nan 0.000 0.466 110 L N 0.224 121.281 121.223 -0.275 0.000 2.275 110 L HA 0.264 4.555 4.340 -0.081 0.000 0.215 110 L C 2.153 178.962 176.870 -0.102 0.000 1.119 110 L CA 1.088 55.877 54.840 -0.086 0.000 0.790 110 L CB -0.797 41.242 42.059 -0.032 0.000 0.919 110 L HN 0.335 nan 8.230 nan 0.000 0.443 111 L N -0.196 120.967 121.223 -0.099 0.000 2.072 111 L HA -0.155 4.136 4.340 -0.081 0.000 0.205 111 L C 2.481 179.329 176.870 -0.037 0.000 1.079 111 L CA 2.132 56.955 54.840 -0.027 0.000 0.752 111 L CB -0.706 41.370 42.059 0.028 0.000 0.906 111 L HN 0.593 nan 8.230 nan 0.000 0.436 112 E N -1.652 118.460 120.200 -0.147 0.000 2.107 112 E HA -0.261 4.040 4.350 -0.081 0.000 0.191 112 E C 2.007 178.611 176.600 0.007 0.000 0.982 112 E CA 1.215 57.548 56.400 -0.111 0.000 0.809 112 E CB -0.544 29.037 29.700 -0.198 0.000 0.756 112 E HN 0.522 nan 8.360 nan 0.000 0.459 113 Y N 0.813 121.127 120.300 0.024 0.000 2.207 113 Y HA -0.151 4.349 4.550 -0.083 0.000 0.287 113 Y C 2.412 178.330 175.900 0.031 0.000 1.156 113 Y CA 0.793 58.904 58.100 0.017 0.000 1.182 113 Y CB -0.716 37.729 38.460 -0.026 0.000 0.979 113 Y HN -0.001 nan 8.280 nan 0.000 0.521 114 V N -0.282 119.719 119.914 0.144 0.000 2.323 114 V HA -0.235 3.836 4.120 -0.081 0.000 0.244 114 V C 2.262 178.579 176.094 0.372 0.000 1.041 114 V CA 1.611 63.986 62.300 0.126 0.000 1.025 114 V CB -0.546 31.241 31.823 -0.060 0.000 0.656 114 V HN 0.297 nan 8.190 nan 0.000 0.451 115 I N -0.135 120.615 120.570 0.299 0.000 2.406 115 I HA -0.189 3.932 4.170 -0.081 0.000 0.249 115 I C 2.529 178.866 176.117 0.368 0.000 1.122 115 I CA 1.365 62.870 61.300 0.342 0.000 1.431 115 I CB -0.316 37.771 38.000 0.145 0.000 1.087 115 I HN 0.276 nan 8.210 nan 0.000 0.424 116 K N 1.477 122.041 120.400 0.274 0.000 2.001 116 K HA -0.133 4.139 4.320 -0.081 0.000 0.214 116 K C -1.464 175.356 176.600 0.367 0.000 1.050 116 K CA 1.177 57.612 56.287 0.247 0.000 0.934 116 K CB -1.074 31.535 32.500 0.182 0.000 0.718 116 K HN 0.219 nan 8.250 nan 0.000 0.443 117 P HA 0.073 nan 4.420 nan 0.000 0.280 117 P C -1.336 176.087 177.300 0.206 0.000 1.272 117 P CA -0.410 62.878 63.100 0.313 0.000 0.819 117 P CB 0.626 32.500 31.700 0.290 0.000 1.122 118 N N 1.144 119.962 118.700 0.198 0.000 2.462 118 N HA 0.097 4.789 4.740 -0.081 0.000 0.242 118 N C 1.136 176.689 175.510 0.072 0.000 1.010 118 N CA -0.165 52.968 53.050 0.138 0.000 0.939 118 N CB 0.352 38.942 38.487 0.172 0.000 1.127 118 N HN 0.249 nan 8.380 nan 0.000 0.509 119 R N 2.054 122.588 120.500 0.056 0.000 2.081 119 R HA -0.178 4.113 4.340 -0.081 0.000 0.235 119 R C 0.959 177.267 176.300 0.013 0.000 1.131 119 R CA 1.823 57.945 56.100 0.036 0.000 0.960 119 R CB 0.011 30.325 30.300 0.024 0.000 0.856 119 R HN 0.638 nan 8.270 nan 0.000 0.436 120 D N 0.324 120.719 120.400 -0.008 0.000 2.085 120 D HA -0.109 4.483 4.640 -0.081 0.000 0.199 120 D C 1.842 178.104 176.300 -0.063 0.000 0.981 120 D CA 1.011 54.992 54.000 -0.032 0.000 0.834 120 D CB 0.034 40.813 40.800 -0.036 0.000 0.992 120 D HN 0.065 nan 8.370 nan 0.000 0.457 121 I N -0.198 120.293 120.570 -0.131 0.000 2.142 121 I HA -0.212 3.909 4.170 -0.081 0.000 0.240 121 I C 2.171 178.228 176.117 -0.100 0.000 1.078 121 I CA 0.507 61.676 61.300 -0.218 0.000 1.343 121 I CB -0.186 37.471 38.000 -0.571 0.000 1.046 121 I HN 0.160 nan 8.210 nan 0.000 0.405 122 L N 0.099 121.304 121.223 -0.030 0.000 2.051 122 L HA -0.306 3.985 4.340 -0.081 0.000 0.214 122 L C 2.694 179.685 176.870 0.202 0.000 1.076 122 L CA 1.795 56.706 54.840 0.119 0.000 0.758 122 L CB -1.063 41.092 42.059 0.159 0.000 0.890 122 L HN 0.191 nan 8.230 nan 0.000 0.433 123 S N -0.735 115.011 115.700 0.076 0.000 2.383 123 S HA -0.184 4.237 4.470 -0.081 0.000 0.229 123 S C 1.797 176.393 174.600 -0.007 0.000 1.030 123 S CA 1.348 59.553 58.200 0.008 0.000 1.002 123 S CB -0.263 62.923 63.200 -0.023 0.000 0.829 123 S HN 0.558 nan 8.310 nan 0.000 0.467 124 N N 1.151 119.851 118.700 -0.000 0.000 2.149 124 N HA -0.079 4.612 4.740 -0.081 0.000 0.188 124 N C 1.736 177.264 175.510 0.030 0.000 1.019 124 N CA 1.332 54.381 53.050 -0.001 0.000 0.857 124 N CB -0.792 37.683 38.487 -0.019 0.000 0.997 124 N HN 0.311 nan 8.380 nan 0.000 0.426 125 V N 1.535 121.503 119.914 0.090 0.000 2.307 125 V HA -0.144 3.927 4.120 -0.081 0.000 0.245 125 V C 2.517 178.729 176.094 0.196 0.000 1.045 125 V CA 1.659 64.060 62.300 0.168 0.000 1.024 125 V CB -1.135 30.819 31.823 0.217 0.000 0.651 125 V HN 0.277 nan 8.190 nan 0.000 0.449 126 A N 0.032 122.896 122.820 0.073 0.000 1.986 126 A HA -0.326 3.945 4.320 -0.081 0.000 0.220 126 A C 1.949 179.436 177.584 -0.162 0.000 1.171 126 A CA 2.326 54.139 52.037 -0.373 0.000 0.640 126 A CB -0.779 17.726 19.000 -0.826 0.000 0.811 126 A HN 0.556 nan 8.150 nan 0.000 0.451 127 D N -1.045 119.309 120.400 -0.077 0.000 2.263 127 D HA -0.059 4.533 4.640 -0.081 0.000 0.208 127 D C 1.252 177.549 176.300 -0.006 0.000 0.971 127 D CA 0.552 54.529 54.000 -0.039 0.000 0.867 127 D CB -0.062 40.728 40.800 -0.017 0.000 0.929 127 D HN 0.273 nan 8.370 nan 0.000 0.492 128 L N -0.181 121.050 121.223 0.014 0.000 2.610 128 L HA 0.260 4.552 4.340 -0.081 0.000 0.232 128 L C 0.669 177.559 176.870 0.033 0.000 1.149 128 L CA 0.124 54.981 54.840 0.028 0.000 0.872 128 L CB -0.686 41.397 42.059 0.039 0.000 0.992 128 L HN -0.100 nan 8.230 nan 0.000 0.447 129 A N -1.258 121.575 122.820 0.021 0.000 2.340 129 A HA 0.565 4.837 4.320 -0.081 0.000 0.331 129 A C 0.499 178.095 177.584 0.020 0.000 1.140 129 A CA -0.653 51.405 52.037 0.035 0.000 0.801 129 A CB 1.214 20.241 19.000 0.046 0.000 1.234 129 A HN 0.074 nan 8.150 nan 0.000 0.469 130 K N 0.487 120.911 120.400 0.040 0.000 2.731 130 K HA 0.425 4.696 4.320 -0.081 0.000 0.284 130 K C 1.967 178.586 176.600 0.031 0.000 1.027 130 K CA 0.209 56.516 56.287 0.034 0.000 1.040 130 K CB 0.060 32.585 32.500 0.042 0.000 1.334 130 K HN 0.763 nan 8.250 nan 0.000 0.498 131 K N 0.911 121.329 120.400 0.029 0.000 2.101 131 K HA -0.239 4.032 4.320 -0.081 0.000 0.232 131 K C 1.414 178.039 176.600 0.043 0.000 0.906 131 K CA 2.620 58.923 56.287 0.027 0.000 1.044 131 K CB -1.910 nan 32.500 nan 0.000 0.641 131 K HN 0.735 nan 8.250 nan 0.000 0.636 132 E N 0.223 120.453 120.200 0.052 0.000 2.884 132 E HA 0.610 4.911 4.350 -0.081 0.000 0.221 132 E C 0.001 176.678 176.600 0.128 0.000 1.137 132 E CA 0.019 56.467 56.400 0.080 0.000 1.160 132 E CB -0.189 nan 29.700 nan 0.000 1.385 132 E HN 1.112 nan 8.360 nan 0.000 0.442 133 A N 1.737 124.647 122.820 0.149 0.000 2.401 133 A HA 0.456 4.728 4.320 -0.081 0.000 0.259 133 A C 0.332 178.082 177.584 0.278 0.000 1.103 133 A CA -0.389 51.760 52.037 0.188 0.000 0.789 133 A CB -0.065 nan 19.000 nan 0.000 1.035 133 A HN 0.801 nan 8.150 nan 0.000 0.491 134 H N 1.673 120.847 119.070 0.172 0.000 2.790 134 H HA 0.408 4.916 4.556 -0.080 0.000 0.358 134 H C -0.755 174.730 175.328 0.261 0.000 1.103 134 H CA 0.576 56.717 56.048 0.155 0.000 1.426 134 H CB 0.440 30.255 29.762 0.089 0.000 1.424 134 H HN 0.631 nan 8.280 nan 0.000 0.599 135 F N 1.684 121.362 119.950 -0.453 0.000 2.664 135 F HA 0.578 5.056 4.527 -0.083 0.000 0.329 135 F C -1.541 173.898 175.800 -0.601 0.000 1.090 135 F CA -1.163 56.597 58.000 -0.399 0.000 0.978 135 F CB 1.712 40.657 39.000 -0.092 0.000 1.378 135 F HN 0.605 nan 8.300 nan 0.000 0.495 136 E N 1.425 121.640 120.200 0.026 0.000 2.451 136 E HA 0.410 4.711 4.350 -0.081 0.000 0.295 136 E C -2.609 174.309 176.600 0.529 0.000 0.966 136 E CA -0.573 55.848 56.400 0.034 0.000 0.808 136 E CB 1.583 31.299 29.700 0.026 0.000 1.242 136 E HN 0.554 nan 8.360 nan 0.000 0.412 137 F N 3.233 123.206 119.950 0.038 0.000 2.553 137 F HA 0.343 4.825 4.527 -0.075 0.000 0.335 137 F C -0.524 175.221 175.800 -0.091 0.000 1.148 137 F CA -1.056 56.929 58.000 -0.024 0.000 0.963 137 F CB 1.945 40.945 39.000 0.000 0.000 1.217 137 F HN 0.194 nan 8.300 nan 0.000 0.441 138 V N 3.044 122.960 119.914 0.004 0.000 2.275 138 V HA 0.395 4.466 4.120 -0.081 0.000 0.272 138 V C 0.213 176.240 176.094 -0.112 0.000 1.028 138 V CA -0.651 61.574 62.300 -0.125 0.000 0.810 138 V CB 0.891 32.509 31.823 -0.342 0.000 1.043 138 V HN 0.774 nan 8.190 nan 0.000 0.453 139 T N 0.557 115.164 114.554 0.087 0.000 2.912 139 T HA 0.793 5.094 4.350 -0.081 0.000 0.280 139 T C -0.072 174.851 174.700 0.372 0.000 0.989 139 T CA -0.679 61.563 62.100 0.237 0.000 0.995 139 T CB 2.207 71.257 68.868 0.304 0.000 1.077 139 T HN 0.632 nan 8.240 nan 0.000 0.531 140 T N 0.024 114.829 114.554 0.418 0.000 3.225 140 T HA 0.374 4.675 4.350 -0.081 0.000 0.356 140 T C -1.716 173.190 174.700 0.344 0.000 1.460 140 T CA -0.791 61.514 62.100 0.341 0.000 1.126 140 T CB 0.957 70.018 68.868 0.320 0.000 1.321 140 T HN 0.718 nan 8.240 nan 0.000 0.478 161 A N 0.151 122.920 122.820 -0.085 0.000 1.970 161 A HA 0.046 4.317 4.320 -0.081 0.000 0.216 161 A C 1.986 179.508 177.584 -0.104 0.000 1.170 161 A CA 1.447 53.452 52.037 -0.053 0.000 0.645 161 A CB -0.801 18.179 19.000 -0.034 0.000 0.816 161 A HN 0.470 nan 8.150 nan 0.000 0.447 162 Y N -0.269 119.810 120.300 -0.368 0.000 2.224 162 Y HA -0.206 4.296 4.550 -0.081 0.000 0.289 162 Y C 1.574 177.171 175.900 -0.505 0.000 1.146 162 Y CA 1.703 59.501 58.100 -0.503 0.000 1.182 162 Y CB -0.376 37.617 38.460 -0.778 0.000 0.983 162 Y HN 0.277 nan 8.280 nan 0.000 0.524 163 F N -0.626 119.124 119.950 -0.332 0.000 2.456 163 F HA -0.017 4.461 4.527 -0.082 0.000 0.298 163 F C 1.801 177.565 175.800 -0.061 0.000 1.104 163 F CA 0.844 58.637 58.000 -0.344 0.000 1.435 163 F CB -0.377 38.512 39.000 -0.185 0.000 1.078 163 F HN 0.042 nan 8.300 nan 0.000 0.546 164 L N -0.799 120.461 121.223 0.062 0.000 2.554 164 L HA 0.096 4.387 4.340 -0.081 0.000 0.225 164 L C 1.397 178.277 176.870 0.016 0.000 1.104 164 L CA -0.144 54.736 54.840 0.066 0.000 0.866 164 L CB -0.446 41.644 42.059 0.050 0.000 1.047 164 L HN 0.039 nan 8.230 nan 0.000 0.468 165 S N -0.240 115.426 115.700 -0.057 0.000 2.549 165 S HA -0.098 4.323 4.470 -0.081 0.000 0.278 165 S C 1.135 175.727 174.600 -0.013 0.000 1.344 165 S CA -0.173 57.991 58.200 -0.061 0.000 1.025 165 S CB 0.733 63.846 63.200 -0.144 0.000 0.851 165 S HN 0.158 nan 8.310 nan 0.000 0.530 166 E N 0.939 121.135 120.200 -0.007 0.000 2.112 166 E HA -0.108 4.193 4.350 -0.081 0.000 0.190 166 E C 2.098 178.699 176.600 0.001 0.000 0.979 166 E CA 1.039 57.440 56.400 0.003 0.000 0.814 166 E CB -0.586 29.117 29.700 0.005 0.000 0.762 166 E HN 0.892 nan 8.360 nan 0.000 0.460 167 Q N -0.262 119.540 119.800 0.002 0.000 2.096 167 Q HA -0.218 4.073 4.340 -0.081 0.000 0.204 167 Q C 2.048 178.061 176.000 0.023 0.000 0.982 167 Q CA 1.409 57.221 55.803 0.016 0.000 0.850 167 Q CB -0.150 28.608 28.738 0.033 0.000 0.901 167 Q HN 0.267 nan 8.270 nan 0.000 0.422 168 Y N 1.080 121.285 120.300 -0.157 0.000 2.133 168 Y HA -0.189 4.311 4.550 -0.083 0.000 0.287 168 Y C 2.309 178.176 175.900 -0.056 0.000 1.134 168 Y CA 2.007 60.006 58.100 -0.169 0.000 1.133 168 Y CB -0.186 38.008 38.460 -0.442 0.000 0.987 168 Y HN -0.021 nan 8.280 nan 0.000 0.502 169 K N -0.043 120.331 120.400 -0.044 0.000 2.113 169 K HA -0.213 4.058 4.320 -0.081 0.000 0.208 169 K C 2.028 178.565 176.600 -0.106 0.000 1.047 169 K CA 1.507 57.749 56.287 -0.075 0.000 0.928 169 K CB -0.366 32.142 32.500 0.013 0.000 0.716 169 K HN 0.405 nan 8.250 nan 0.000 0.446 170 A N 0.635 123.411 122.820 -0.073 0.000 2.030 170 A HA -0.029 4.242 4.320 -0.081 0.000 0.215 170 A C 1.660 179.205 177.584 -0.065 0.000 1.164 170 A CA 0.748 52.753 52.037 -0.053 0.000 0.697 170 A CB -0.164 18.822 19.000 -0.023 0.000 0.827 170 A HN 0.394 nan 8.150 nan 0.000 0.457 171 E N -0.693 119.455 120.200 -0.087 0.000 2.204 171 E HA -0.153 4.149 4.350 -0.081 0.000 0.195 171 E C 1.594 178.127 176.600 -0.111 0.000 0.990 171 E CA 0.820 57.175 56.400 -0.075 0.000 0.821 171 E CB -0.088 29.588 29.700 -0.040 0.000 0.750 171 E HN 0.471 nan 8.360 nan 0.000 0.477 172 L N -0.052 121.049 121.223 -0.204 0.000 2.102 172 L HA -0.073 4.218 4.340 -0.081 0.000 0.202 172 L C 2.406 179.244 176.870 -0.054 0.000 1.076 172 L CA 1.136 55.878 54.840 -0.164 0.000 0.761 172 L CB -0.562 41.297 42.059 -0.332 0.000 0.921 172 L HN -0.032 nan 8.230 nan 0.000 0.444 173 S N -0.041 115.617 115.700 -0.070 0.000 2.380 173 S HA -0.306 4.115 4.470 -0.081 0.000 0.229 173 S C 1.977 176.544 174.600 -0.056 0.000 1.050 173 S CA 1.999 60.166 58.200 -0.056 0.000 1.100 173 S CB -0.445 62.729 63.200 -0.042 0.000 0.984 173 S HN 0.525 nan 8.310 nan 0.000 0.434 174 N N 0.741 119.415 118.700 -0.044 0.000 2.242 174 N HA -0.079 4.613 4.740 -0.081 0.000 0.191 174 N C 1.630 177.117 175.510 -0.039 0.000 1.005 174 N CA 1.533 54.562 53.050 -0.035 0.000 0.877 174 N CB -0.511 37.962 38.487 -0.023 0.000 0.983 174 N HN 0.453 nan 8.380 nan 0.000 0.439 175 S N -1.840 113.839 115.700 -0.035 0.000 2.492 175 S HA 0.290 4.711 4.470 -0.081 0.000 0.218 175 S C 1.357 175.853 174.600 -0.172 0.000 1.016 175 S CA 0.523 58.704 58.200 -0.031 0.000 0.916 175 S CB 1.184 64.441 63.200 0.095 0.000 0.791 175 S HN 0.560 nan 8.310 nan 0.000 0.513 176 G N 0.737 109.391 108.800 -0.243 0.000 2.198 176 G HA2 -0.120 3.791 3.960 -0.081 0.000 0.156 176 G HA3 -0.120 3.791 3.960 -0.081 0.000 0.156 176 G C -0.340 174.205 174.900 -0.591 0.000 1.012 176 G CA -0.777 44.075 45.100 -0.412 0.000 0.692 176 G HN 0.313 nan 8.290 nan 0.000 0.492 177 F N 2.605 122.422 119.950 -0.221 0.000 2.347 177 F HA 0.594 5.073 4.527 -0.080 0.000 0.366 177 F C 0.621 176.295 175.800 -0.211 0.000 1.107 177 F CA -1.019 56.754 58.000 -0.379 0.000 1.058 177 F CB 1.210 39.750 39.000 -0.766 0.000 1.236 177 F HN -0.182 nan 8.300 nan 0.000 0.456 178 R N 4.852 125.376 120.500 0.041 0.000 2.204 178 R HA 0.389 4.680 4.340 -0.081 0.000 0.341 178 R C -0.312 175.979 176.300 -0.016 0.000 1.035 178 R CA -0.473 55.552 56.100 -0.125 0.000 0.887 178 R CB 0.876 30.837 30.300 -0.563 0.000 1.114 178 R HN 0.652 nan 8.270 nan 0.000 0.473 179 I N 3.368 123.975 120.570 0.062 0.000 2.598 179 I HA -0.106 4.015 4.170 -0.081 0.000 0.284 179 I C 0.805 176.910 176.117 -0.020 0.000 1.140 179 I CA 0.534 61.865 61.300 0.052 0.000 1.420 179 I CB 0.481 38.533 38.000 0.086 0.000 1.387 179 I HN 0.409 nan 8.210 nan 0.000 0.553 180 D N 3.156 123.519 120.400 -0.062 0.000 2.525 180 D HA 0.075 4.666 4.640 -0.081 0.000 0.248 180 D C 0.098 176.391 176.300 -0.012 0.000 1.000 180 D CA 0.757 54.753 54.000 -0.007 0.000 0.923 180 D CB 0.361 41.173 40.800 0.021 0.000 1.101 180 D HN 0.497 nan 8.370 nan 0.000 0.493 181 D N -0.658 119.713 120.400 -0.048 0.000 2.645 181 D HA 0.425 5.016 4.640 -0.081 0.000 0.228 181 D C -1.470 174.815 176.300 -0.024 0.000 1.148 181 D CA -0.702 53.283 54.000 -0.026 0.000 0.860 181 D CB 2.549 43.332 40.800 -0.028 0.000 1.548 181 D HN -0.330 nan 8.370 nan 0.000 0.460 182 V N 2.876 122.797 119.914 0.012 0.000 2.516 182 V HA 0.319 4.391 4.120 -0.081 0.000 0.271 182 V C -0.299 175.828 176.094 0.055 0.000 0.992 182 V CA -0.826 61.496 62.300 0.037 0.000 0.857 182 V CB 1.280 33.158 31.823 0.093 0.000 1.047 182 V HN 0.438 nan 8.190 nan 0.000 0.455 183 K N 2.479 122.899 120.400 0.032 0.000 2.123 183 K HA 0.559 4.831 4.320 -0.081 0.000 0.259 183 K C -0.157 176.509 176.600 0.110 0.000 0.960 183 K CA -0.537 55.774 56.287 0.041 0.000 0.872 183 K CB 1.829 34.313 32.500 -0.026 0.000 1.079 183 K HN 0.735 nan 8.250 nan 0.000 0.440 184 E N 4.122 124.412 120.200 0.149 0.000 2.227 184 E HA 0.266 4.567 4.350 -0.081 0.000 0.282 184 E C -1.061 175.559 176.600 0.033 0.000 1.015 184 E CA -0.469 56.049 56.400 0.197 0.000 0.823 184 E CB 0.721 30.584 29.700 0.271 0.000 1.081 184 E HN 0.428 nan 8.360 nan 0.000 0.396 185 L N 2.880 124.081 121.223 -0.036 0.000 2.256 185 L HA 0.498 4.790 4.340 -0.081 0.000 0.261 185 L C -0.190 176.766 176.870 0.144 0.000 1.022 185 L CA -0.924 53.912 54.840 -0.006 0.000 0.828 185 L CB 1.618 43.553 42.059 -0.206 0.000 1.374 185 L HN 0.678 nan 8.230 nan 0.000 0.436 186 D N -2.079 118.466 120.400 0.240 0.000 2.727 186 D HA 0.180 4.772 4.640 -0.081 0.000 0.264 186 D C 0.094 176.650 176.300 0.427 0.000 1.101 186 D CA -0.625 53.569 54.000 0.323 0.000 1.122 186 D CB 0.525 41.410 40.800 0.140 0.000 1.390 186 D HN 0.381 nan 8.370 nan 0.000 0.606 187 N N -0.277 118.640 118.700 0.361 0.000 2.094 187 N HA -0.157 4.534 4.740 -0.081 0.000 0.191 187 N C 1.215 176.684 175.510 -0.068 0.000 1.023 187 N CA 1.120 54.274 53.050 0.173 0.000 0.857 187 N CB 0.092 38.637 38.487 0.098 0.000 1.013 187 N HN 0.468 nan 8.380 nan 0.000 0.426 188 E N 0.738 120.924 120.200 -0.024 0.000 2.085 188 E HA -0.220 4.081 4.350 -0.081 0.000 0.194 188 E C 1.789 178.332 176.600 -0.095 0.000 0.994 188 E CA 0.850 57.204 56.400 -0.077 0.000 0.801 188 E CB -0.656 29.034 29.700 -0.016 0.000 0.743 188 E HN 0.571 nan 8.360 nan 0.000 0.453 189 Y N 1.646 121.862 120.300 -0.140 0.000 2.207 189 Y HA -0.195 4.306 4.550 -0.082 0.000 0.287 189 Y C 2.077 177.811 175.900 -0.276 0.000 1.156 189 Y CA 1.192 59.192 58.100 -0.165 0.000 1.182 189 Y CB -0.089 38.328 38.460 -0.071 0.000 0.979 189 Y HN -0.189 nan 8.280 nan 0.000 0.521 190 V N 0.952 120.656 119.914 -0.350 0.000 3.380 190 V HA -0.166 3.906 4.120 -0.081 0.000 0.268 190 V C 1.760 177.613 176.094 -0.402 0.000 1.168 190 V CA 1.411 63.505 62.300 -0.343 0.000 1.156 190 V CB -0.620 30.948 31.823 -0.425 0.000 0.785 190 V HN 0.337 nan 8.190 nan 0.000 0.487 191 K N 0.924 121.058 120.400 -0.444 0.000 2.486 191 K HA -0.107 4.164 4.320 -0.081 0.000 0.194 191 K C 2.039 178.444 176.600 -0.324 0.000 1.033 191 K CA 0.730 56.802 56.287 -0.359 0.000 1.004 191 K CB 0.012 32.321 32.500 -0.317 0.000 0.798 191 K HN 0.722 nan 8.250 nan 0.000 0.495 192 Q N -0.138 119.328 119.800 -0.557 0.000 2.425 192 Q HA 0.040 4.331 4.340 -0.081 0.000 0.204 192 Q C -0.252 175.483 176.000 -0.441 0.000 0.933 192 Q CA 0.258 55.745 55.803 -0.527 0.000 0.939 192 Q CB 0.125 28.449 28.738 -0.689 0.000 1.044 192 Q HN -0.014 nan 8.270 nan 0.000 0.513 193 F N 0.959 120.832 119.950 -0.130 0.000 2.399 193 F HA 0.333 4.815 4.527 -0.075 0.000 0.328 193 F C 0.877 176.656 175.800 -0.036 0.000 1.084 193 F CA -1.459 56.504 58.000 -0.061 0.000 1.053 193 F CB 1.127 40.117 39.000 -0.018 0.000 1.209 193 F HN -0.120 nan 8.300 nan 0.000 0.502 194 N N -0.576 118.255 118.700 0.218 0.000 2.348 194 N HA -0.024 4.667 4.740 -0.081 0.000 0.183 194 N C 0.164 175.734 175.510 0.100 0.000 1.094 194 N CA 0.284 53.411 53.050 0.128 0.000 0.885 194 N CB 0.124 38.681 38.487 0.116 0.000 1.065 194 N HN 0.553 nan 8.380 nan 0.000 0.472 195 S N 0.343 116.102 115.700 0.098 0.000 2.550 195 S HA -0.058 4.363 4.470 -0.081 0.000 0.285 195 S C 1.381 176.025 174.600 0.074 0.000 1.326 195 S CA -0.243 57.998 58.200 0.069 0.000 1.037 195 S CB 0.498 63.734 63.200 0.059 0.000 0.838 195 S HN 0.012 nan 8.310 nan 0.000 0.519 196 L N 1.774 123.049 121.223 0.086 0.000 2.046 196 L HA -0.002 4.289 4.340 -0.081 0.000 0.208 196 L C 2.183 179.131 176.870 0.131 0.000 1.077 196 L CA 1.448 56.346 54.840 0.098 0.000 0.747 196 L CB -1.758 40.362 42.059 0.102 0.000 0.896 196 L HN 0.937 nan 8.230 nan 0.000 0.432 197 W N 0.627 121.893 121.300 -0.056 0.000 2.335 197 W HA -0.290 4.354 4.660 -0.027 0.000 0.311 197 W C 2.305 178.715 176.519 -0.181 0.000 1.213 197 W CA 1.866 59.166 57.345 -0.073 0.000 1.274 197 W CB -0.001 29.403 29.460 -0.094 0.000 1.148 197 W HN 0.229 nan 8.180 nan 0.000 0.498 198 A N 0.700 123.404 122.820 -0.193 0.000 1.972 198 A HA -0.218 4.053 4.320 -0.081 0.000 0.219 198 A C 2.012 179.418 177.584 -0.296 0.000 1.169 198 A CA 1.800 53.562 52.037 -0.459 0.000 0.635 198 A CB -0.670 18.182 19.000 -0.247 0.000 0.810 198 A HN 0.306 nan 8.150 nan 0.000 0.446 199 K N -0.594 119.737 120.400 -0.115 0.000 2.031 199 K HA -0.081 4.190 4.320 -0.081 0.000 0.205 199 K C 2.233 178.823 176.600 -0.016 0.000 1.049 199 K CA 1.199 57.487 56.287 0.001 0.000 0.939 199 K CB -0.244 32.321 32.500 0.109 0.000 0.717 199 K HN 0.412 nan 8.250 nan 0.000 0.438 200 R N 0.831 121.272 120.500 -0.098 0.000 2.119 200 R HA -0.136 4.156 4.340 -0.081 0.000 0.246 200 R C 2.331 178.507 176.300 -0.207 0.000 1.146 200 R CA 1.347 57.358 56.100 -0.148 0.000 0.962 200 R CB -0.350 29.799 30.300 -0.251 0.000 0.863 200 R HN 0.174 nan 8.270 nan 0.000 0.442 201 L N -0.534 120.479 121.223 -0.351 0.000 2.095 201 L HA 0.013 4.304 4.340 -0.081 0.000 0.204 201 L C 2.643 179.442 176.870 -0.118 0.000 1.080 201 L CA 1.177 55.874 54.840 -0.238 0.000 0.759 201 L CB -1.030 40.831 42.059 -0.330 0.000 0.914 201 L HN 0.235 nan 8.230 nan 0.000 0.439 202 A N 0.374 123.030 122.820 -0.274 0.000 1.883 202 A HA -0.205 4.067 4.320 -0.081 0.000 0.217 202 A C 1.714 179.037 177.584 -0.435 0.000 1.186 202 A CA 1.721 53.504 52.037 -0.424 0.000 0.624 202 A CB -0.681 17.941 19.000 -0.631 0.000 0.822 202 A HN 0.363 nan 8.150 nan 0.000 0.444 203 F N -0.131 119.785 119.950 -0.056 0.000 2.641 203 F HA 0.330 4.806 4.527 -0.084 0.000 0.302 203 F C 1.680 177.461 175.800 -0.033 0.000 1.098 203 F CA -0.390 57.589 58.000 -0.036 0.000 1.318 203 F CB -0.371 38.604 39.000 -0.043 0.000 1.035 203 F HN 0.253 nan 8.300 nan 0.000 0.551 204 G N 0.779 109.624 108.800 0.075 0.000 2.485 204 G HA2 0.213 4.124 3.960 -0.081 0.000 0.260 204 G HA3 0.213 4.124 3.960 -0.081 0.000 0.260 204 G C 0.229 175.154 174.900 0.043 0.000 1.459 204 G CA -0.793 44.328 45.100 0.036 0.000 1.060 204 G HN 0.172 nan 8.290 nan 0.000 0.546 205 R N -0.184 120.328 120.500 0.020 0.000 2.774 205 R HA 0.197 4.488 4.340 -0.081 0.000 0.269 205 R C 0.210 176.519 176.300 0.014 0.000 1.068 205 R CA -0.435 55.673 56.100 0.014 0.000 1.180 205 R CB 0.354 30.653 30.300 -0.002 0.000 1.077 205 R HN 0.473 nan 8.270 nan 0.000 0.513 206 K N 1.129 121.533 120.400 0.006 0.000 2.436 206 K HA 0.031 4.302 4.320 -0.081 0.000 0.275 206 K C -0.444 176.119 176.600 -0.063 0.000 0.999 206 K CA 0.243 56.528 56.287 -0.003 0.000 0.980 206 K CB 0.633 33.131 32.500 -0.003 0.000 0.919 206 K HN 0.684 nan 8.250 nan 0.000 0.484 207 R N 1.573 121.996 120.500 -0.130 0.000 2.712 207 R HA 0.216 4.508 4.340 -0.081 0.000 0.272 207 R C -1.555 174.411 176.300 -0.556 0.000 1.032 207 R CA -0.664 55.228 56.100 -0.346 0.000 0.874 207 R CB 1.906 31.929 30.300 -0.461 0.000 1.256 207 R HN 0.697 nan 8.270 nan 0.000 0.468 208 S N 1.903 117.208 115.700 -0.658 0.000 2.437 208 S HA 0.564 4.985 4.470 -0.081 0.000 0.305 208 S C -1.177 172.736 174.600 -1.145 0.000 1.109 208 S CA -0.437 57.323 58.200 -0.734 0.000 1.099 208 S CB 0.483 63.367 63.200 -0.526 0.000 1.004 208 S HN 0.279 nan 8.310 nan 0.000 0.475 209 F N 2.232 121.904 119.950 -0.463 0.000 2.469 209 F HA 0.624 5.100 4.527 -0.084 0.000 0.332 209 F C -0.391 175.085 175.800 -0.541 0.000 1.103 209 F CA -1.057 56.726 58.000 -0.361 0.000 0.979 209 F CB 0.841 39.864 39.000 0.038 0.000 1.137 209 F HN 0.373 nan 8.300 nan 0.000 0.463 210 F N 1.535 121.585 119.950 0.167 0.000 2.469 210 F HA 0.630 5.107 4.527 -0.082 0.000 0.332 210 F C -0.012 175.708 175.800 -0.133 0.000 1.103 210 F CA -1.076 56.921 58.000 -0.006 0.000 0.979 210 F CB 1.851 40.844 39.000 -0.011 0.000 1.137 210 F HN 0.336 nan 8.300 nan 0.000 0.463 211 R N 2.201 122.710 120.500 0.014 0.000 2.451 211 R HA 0.719 5.010 4.340 -0.081 0.000 0.307 211 R C -2.258 173.993 176.300 -0.080 0.000 0.965 211 R CA -0.449 55.614 56.100 -0.062 0.000 0.865 211 R CB 1.422 31.646 30.300 -0.127 0.000 1.174 211 R HN 0.561 nan 8.270 nan 0.000 0.455 212 V N 4.642 124.508 119.914 -0.080 0.000 2.313 212 V HA 0.355 4.427 4.120 -0.081 0.000 0.278 212 V C -0.225 175.733 176.094 -0.225 0.000 1.017 212 V CA -0.525 61.726 62.300 -0.081 0.000 0.823 212 V CB 1.046 32.879 31.823 0.016 0.000 1.010 212 V HN 0.921 nan 8.190 nan 0.000 0.443 213 S N 3.268 118.755 115.700 -0.355 0.000 2.664 213 S HA 1.038 5.460 4.470 -0.081 0.000 0.304 213 S C 0.004 174.055 174.600 -0.915 0.000 1.099 213 S CA -0.088 57.697 58.200 -0.691 0.000 1.003 213 S CB 2.519 65.594 63.200 -0.208 0.000 1.092 213 S HN 1.354 nan 8.310 nan 0.000 0.525 214 G N 0.361 108.436 108.800 -1.209 0.000 2.323 214 G HA2 0.377 4.288 3.960 -0.081 0.000 0.291 214 G HA3 0.377 4.288 3.960 -0.081 0.000 0.291 214 G C -1.592 173.143 174.900 -0.276 0.000 1.278 214 G CA -0.698 44.006 45.100 -0.661 0.000 0.860 214 G HN 1.257 nan 8.290 nan 0.000 0.504 215 H N -0.962 118.175 119.070 0.112 0.000 2.573 215 H HA 0.804 5.312 4.556 -0.081 0.000 0.351 215 H C -0.343 175.180 175.328 0.325 0.000 1.163 215 H CA -0.773 55.409 56.048 0.223 0.000 1.205 215 H CB 1.542 31.375 29.762 0.119 0.000 1.605 215 H HN 0.417 nan 8.280 nan 0.000 0.525 216 V N 0.000 120.100 119.914 0.310 0.000 2.409 216 V HA 0.000 4.071 4.120 -0.081 0.000 0.244 216 V CA 0.000 62.324 62.300 0.040 0.000 1.235 216 V CB 0.000 31.766 31.823 -0.094 0.000 1.184 216 V HN 0.000 nan 8.190 nan 0.000 0.556