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 3lzw_1_A DATA FIRST_RESID 1 DATA SEQUENCE MREDTKVYDI TIIGGGPVGL FTAFYGGMRQ ASVKIIESLP QLGGQLSALY DATA SEQUENCE PEKYIYDVAG FPKIRAQELI NNLKEQMAKF DQTICLEQAV ESVEKQADGV DATA SEQUENCE FKLVTNEETH YSKTVIITAG NGAFKPRKLE LENAEQYEGK NLHYFVDDLQ DATA SEQUENCE KFAGRRVAIL GGGDSAVDWA LMLEPIAKEV SIIHRRDKFR AHEHSVENLH DATA SEQUENCE ASKVNVLTPF VPAELIGEDK IEQLVLEEVK GDRKEILEID DLIVNYGFVS DATA SEQUENCE SLGPIKNWGL DIEKNSIVVK STMETNIEGF FAAGDICTYE GKVNLIASGF DATA SEQUENCE GEAPTAVNNA KAYMDPKARV QPLHSTSLF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.295 176.300 -0.009 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 R N 1.827 122.312 120.500 -0.025 0.000 2.875 2 R HA 0.909 5.013 4.340 -0.392 0.000 0.251 2 R C -1.019 175.242 176.300 -0.066 0.000 1.123 2 R CA -0.980 55.101 56.100 -0.032 0.000 1.064 2 R CB 1.871 32.156 30.300 -0.025 0.000 1.205 2 R HN 0.714 nan 8.270 nan 0.000 0.503 3 E N 0.688 120.860 120.200 -0.045 0.000 2.278 3 E HA 0.098 4.212 4.350 -0.392 0.000 0.272 3 E C -1.689 174.910 176.600 -0.002 0.000 0.890 3 E CA -0.666 55.715 56.400 -0.032 0.000 0.770 3 E CB 1.899 31.631 29.700 0.052 0.000 1.212 3 E HN 0.565 nan 8.360 nan 0.000 0.415 4 D N 3.278 123.662 120.400 -0.027 0.000 2.396 4 D HA 0.071 4.476 4.640 -0.392 0.000 0.225 4 D C 0.657 177.096 176.300 0.232 0.000 1.121 4 D CA -0.247 53.799 54.000 0.078 0.000 0.853 4 D CB 1.285 42.123 40.800 0.064 0.000 1.043 4 D HN 0.463 nan 8.370 nan 0.000 0.500 5 T N 0.776 115.429 114.554 0.165 0.000 3.169 5 T HA 0.060 4.175 4.350 -0.392 0.000 0.250 5 T C 0.824 175.572 174.700 0.080 0.000 1.111 5 T CA -0.291 61.873 62.100 0.108 0.000 1.010 5 T CB -0.088 68.780 68.868 0.001 0.000 0.984 5 T HN 0.221 nan 8.240 nan 0.000 0.537 6 K N 1.922 122.413 120.400 0.151 0.000 2.312 6 K HA 0.346 4.431 4.320 -0.392 0.000 0.287 6 K C -0.746 175.961 176.600 0.177 0.000 1.062 6 K CA -0.555 55.781 56.287 0.081 0.000 0.934 6 K CB 0.707 33.204 32.500 -0.006 0.000 1.027 6 K HN 0.034 nan 8.250 nan 0.000 0.478 7 V N 6.659 126.616 119.914 0.072 0.000 2.387 7 V HA 0.072 3.957 4.120 -0.392 0.000 0.260 7 V C -0.274 175.863 176.094 0.072 0.000 1.054 7 V CA -0.413 61.975 62.300 0.147 0.000 0.967 7 V CB -0.734 31.135 31.823 0.076 0.000 1.036 7 V HN 0.630 nan 8.190 nan 0.000 0.481 8 Y N 2.688 123.046 120.300 0.097 0.000 2.357 8 Y HA 0.088 4.402 4.550 -0.393 0.000 0.340 8 Y C 1.554 177.487 175.900 0.055 0.000 1.260 8 Y CA -0.060 58.076 58.100 0.059 0.000 1.425 8 Y CB 0.695 39.183 38.460 0.047 0.000 1.326 8 Y HN 0.570 nan 8.280 nan 0.000 0.580 9 D N 1.053 121.543 120.400 0.151 0.000 2.091 9 D HA -0.024 4.381 4.640 -0.392 0.000 0.199 9 D C 0.012 176.382 176.300 0.116 0.000 0.980 9 D CA 1.669 55.731 54.000 0.104 0.000 0.831 9 D CB 0.171 40.996 40.800 0.042 0.000 0.987 9 D HN 0.316 nan 8.370 nan 0.000 0.460 10 I N 0.454 121.086 120.570 0.103 0.000 2.447 10 I HA 0.177 4.112 4.170 -0.392 0.000 0.287 10 I C -0.635 175.491 176.117 0.015 0.000 1.023 10 I CA -0.275 61.047 61.300 0.037 0.000 1.083 10 I CB 2.324 40.319 38.000 -0.009 0.000 1.245 10 I HN -0.329 nan 8.210 nan 0.000 0.434 11 T N 7.027 121.549 114.554 -0.055 0.000 2.779 11 T HA 0.591 4.706 4.350 -0.392 0.000 0.280 11 T C -0.170 174.445 174.700 -0.141 0.000 0.987 11 T CA -0.308 61.712 62.100 -0.134 0.000 0.966 11 T CB 1.089 69.850 68.868 -0.178 0.000 0.933 11 T HN 0.254 nan 8.240 nan 0.000 0.442 12 I N 3.806 124.307 120.570 -0.115 0.000 2.336 12 I HA 0.412 4.347 4.170 -0.392 0.000 0.292 12 I C -0.088 175.992 176.117 -0.062 0.000 0.991 12 I CA -0.707 60.558 61.300 -0.058 0.000 1.227 12 I CB 1.321 39.311 38.000 -0.016 0.000 1.366 12 I HN 0.488 nan 8.210 nan 0.000 0.466 13 I N 6.321 126.882 120.570 -0.016 0.000 2.287 13 I HA 0.503 4.438 4.170 -0.392 0.000 0.290 13 I C 0.515 176.663 176.117 0.052 0.000 1.069 13 I CA -0.129 61.181 61.300 0.015 0.000 1.237 13 I CB 0.521 38.571 38.000 0.083 0.000 1.418 13 I HN 0.844 nan 8.210 nan 0.000 0.481 14 G N 3.627 112.448 108.800 0.034 0.000 3.367 14 G HA2 0.001 3.725 3.960 -0.392 0.000 0.686 14 G HA3 0.001 3.725 3.960 -0.392 0.000 0.686 14 G C -0.036 174.897 174.900 0.054 0.000 1.146 14 G CA -0.529 44.601 45.100 0.051 0.000 0.913 14 G HN 0.892 nan 8.290 nan 0.000 0.554 15 G N 0.810 109.642 108.800 0.054 0.000 4.125 15 G HA2 0.674 4.398 3.960 -0.392 0.000 0.301 15 G HA3 0.674 4.398 3.960 -0.392 0.000 0.301 15 G C 0.905 175.843 174.900 0.063 0.000 1.273 15 G CA 0.920 46.053 45.100 0.055 0.000 1.095 15 G HN 1.283 nan 8.290 nan 0.000 0.582 16 G N 0.700 109.546 108.800 0.076 0.000 2.553 16 G HA2 0.436 4.160 3.960 -0.392 0.000 0.278 16 G HA3 0.436 4.160 3.960 -0.392 0.000 0.278 16 G C -0.447 174.510 174.900 0.096 0.000 1.349 16 G CA -0.766 44.376 45.100 0.069 0.000 1.037 16 G HN 0.015 nan 8.290 nan 0.000 0.508 17 P HA -0.111 nan 4.420 nan 0.000 0.216 17 P C 1.934 179.440 177.300 0.344 0.000 1.150 17 P CA 0.985 64.195 63.100 0.184 0.000 0.837 17 P CB 0.026 31.753 31.700 0.045 0.000 0.786 18 V N 0.480 120.527 119.914 0.222 0.000 2.379 18 V HA -0.101 3.784 4.120 -0.392 0.000 0.245 18 V C 2.918 179.188 176.094 0.293 0.000 1.044 18 V CA 2.314 64.795 62.300 0.302 0.000 1.036 18 V CB -1.932 29.993 31.823 0.170 0.000 0.664 18 V HN 0.155 nan 8.190 nan 0.000 0.453 19 G N 0.095 109.013 108.800 0.197 0.000 2.440 19 G HA2 -0.214 3.511 3.960 -0.392 0.000 0.218 19 G HA3 -0.214 3.511 3.960 -0.392 0.000 0.218 19 G C 1.584 176.591 174.900 0.179 0.000 1.154 19 G CA 1.002 46.196 45.100 0.156 0.000 0.767 19 G HN 0.462 nan 8.290 nan 0.000 0.552 20 L N -1.024 120.326 121.223 0.211 0.000 2.046 20 L HA 0.014 4.119 4.340 -0.392 0.000 0.208 20 L C 2.563 179.628 176.870 0.326 0.000 1.077 20 L CA 0.935 55.910 54.840 0.225 0.000 0.747 20 L CB -0.443 41.731 42.059 0.193 0.000 0.896 20 L HN 0.190 nan 8.230 nan 0.000 0.432 21 F N 0.877 120.958 119.950 0.218 0.000 2.206 21 F HA -0.152 4.136 4.527 -0.400 0.000 0.298 21 F C 2.479 178.469 175.800 0.316 0.000 1.090 21 F CA 1.514 59.655 58.000 0.235 0.000 1.323 21 F CB -0.542 38.548 39.000 0.151 0.000 1.028 21 F HN -0.047 nan 8.300 nan 0.000 0.492 22 T N 0.581 115.265 114.554 0.217 0.000 2.684 22 T HA -0.238 3.876 4.350 -0.392 0.000 0.267 22 T C 2.270 176.995 174.700 0.042 0.000 1.036 22 T CA 1.647 63.795 62.100 0.080 0.000 1.148 22 T CB -0.921 68.006 68.868 0.099 0.000 0.863 22 T HN 0.329 nan 8.240 nan 0.000 0.436 23 A N 1.333 124.209 122.820 0.093 0.000 1.883 23 A HA -0.087 3.998 4.320 -0.392 0.000 0.217 23 A C 2.034 179.655 177.584 0.061 0.000 1.186 23 A CA 1.818 53.898 52.037 0.072 0.000 0.624 23 A CB -1.116 17.949 19.000 0.110 0.000 0.822 23 A HN 0.504 nan 8.150 nan 0.000 0.444 24 F N -0.952 119.006 119.950 0.012 0.000 2.065 24 F HA -0.256 4.034 4.527 -0.396 0.000 0.298 24 F C 2.127 177.809 175.800 -0.196 0.000 1.112 24 F CA 2.143 60.153 58.000 0.017 0.000 1.212 24 F CB -0.626 38.412 39.000 0.062 0.000 0.975 24 F HN 0.299 nan 8.300 nan 0.000 0.476 25 Y N 0.954 120.969 120.300 -0.474 0.000 2.352 25 Y HA 0.008 4.330 4.550 -0.380 0.000 0.292 25 Y C 2.607 178.200 175.900 -0.513 0.000 1.136 25 Y CA 1.282 59.020 58.100 -0.603 0.000 1.227 25 Y CB -0.984 37.203 38.460 -0.456 0.000 0.991 25 Y HN 0.172 nan 8.280 nan 0.000 0.545 26 G N -0.861 107.790 108.800 -0.249 0.000 2.440 26 G HA2 -0.275 3.449 3.960 -0.392 0.000 0.218 26 G HA3 -0.275 3.449 3.960 -0.392 0.000 0.218 26 G C 2.009 176.640 174.900 -0.448 0.000 1.154 26 G CA 0.893 45.845 45.100 -0.247 0.000 0.767 26 G HN 0.533 nan 8.290 nan 0.000 0.552 27 G N 0.534 108.902 108.800 -0.720 0.000 2.422 27 G HA2 -0.178 3.547 3.960 -0.392 0.000 0.218 27 G HA3 -0.178 3.547 3.960 -0.392 0.000 0.218 27 G C 1.814 175.684 174.900 -1.716 0.000 1.146 27 G CA 1.014 45.290 45.100 -1.373 0.000 0.769 27 G HN 0.285 nan 8.290 nan 0.000 0.547 28 M N 0.217 118.942 119.600 -1.459 0.000 2.279 28 M HA 0.050 4.295 4.480 -0.392 0.000 0.264 28 M C 1.692 177.673 176.300 -0.532 0.000 1.062 28 M CA 0.905 55.633 55.300 -0.953 0.000 1.099 28 M CB -0.557 31.371 32.600 -1.121 0.000 1.394 28 M HN 0.039 nan 8.290 nan 0.000 0.426 29 R N 0.676 120.923 120.500 -0.421 0.000 2.466 29 R HA 0.202 4.306 4.340 -0.392 0.000 0.279 29 R C 0.065 176.228 176.300 -0.228 0.000 0.976 29 R CA -0.044 55.917 56.100 -0.232 0.000 1.081 29 R CB -0.456 29.767 30.300 -0.128 0.000 1.215 29 R HN 0.497 nan 8.270 nan 0.000 0.546 30 Q N -0.617 118.997 119.800 -0.312 0.000 2.453 30 Q HA -0.194 3.910 4.340 -0.392 0.000 0.294 30 Q C -0.569 175.336 176.000 -0.159 0.000 1.295 30 Q CA 0.887 56.558 55.803 -0.221 0.000 0.853 30 Q CB -1.574 27.075 28.738 -0.149 0.000 1.193 30 Q HN 0.392 nan 8.270 nan 0.000 0.461 31 A N 0.813 123.528 122.820 -0.175 0.000 2.324 31 A HA 0.640 4.725 4.320 -0.392 0.000 0.330 31 A C 0.502 178.047 177.584 -0.064 0.000 1.165 31 A CA -0.045 51.932 52.037 -0.101 0.000 0.813 31 A CB 0.991 19.937 19.000 -0.089 0.000 1.197 31 A HN 0.443 nan 8.150 nan 0.000 0.484 32 S N 0.977 116.666 115.700 -0.018 0.000 2.533 32 S HA 0.455 4.689 4.470 -0.392 0.000 0.282 32 S C -0.176 174.543 174.600 0.197 0.000 1.304 32 S CA -0.385 57.847 58.200 0.053 0.000 1.063 32 S CB 0.540 63.692 63.200 -0.080 0.000 0.881 32 S HN 0.811 nan 8.310 nan 0.000 0.493 33 V N 3.334 123.404 119.914 0.260 0.000 2.588 33 V HA 0.585 4.470 4.120 -0.392 0.000 0.304 33 V C -0.168 175.966 176.094 0.067 0.000 1.042 33 V CA -0.773 61.618 62.300 0.153 0.000 0.877 33 V CB 1.911 33.763 31.823 0.047 0.000 0.996 33 V HN 1.000 nan 8.190 nan 0.000 0.425 34 K N 4.575 124.881 120.400 -0.156 0.000 2.324 34 K HA 0.714 4.799 4.320 -0.392 0.000 0.253 34 K C -1.519 174.959 176.600 -0.203 0.000 0.932 34 K CA -0.667 55.411 56.287 -0.350 0.000 0.799 34 K CB 1.836 33.880 32.500 -0.759 0.000 1.154 34 K HN 0.641 nan 8.250 nan 0.000 0.425 35 I N 5.668 126.147 120.570 -0.151 0.000 2.354 35 I HA 0.345 4.280 4.170 -0.392 0.000 0.292 35 I C -0.352 175.682 176.117 -0.139 0.000 0.989 35 I CA -0.890 60.347 61.300 -0.105 0.000 1.188 35 I CB 1.527 39.507 38.000 -0.034 0.000 1.342 35 I HN 0.471 nan 8.210 nan 0.000 0.457 36 I N 5.551 126.032 120.570 -0.148 0.000 2.378 36 I HA 0.369 4.303 4.170 -0.392 0.000 0.291 36 I C -0.409 175.673 176.117 -0.057 0.000 0.992 36 I CA -0.456 60.755 61.300 -0.148 0.000 1.154 36 I CB 1.750 39.600 38.000 -0.250 0.000 1.315 36 I HN 0.511 nan 8.210 nan 0.000 0.448 37 E N 3.962 124.146 120.200 -0.026 0.000 2.256 37 E HA 0.291 4.405 4.350 -0.392 0.000 0.268 37 E C 0.126 176.744 176.600 0.030 0.000 0.877 37 E CA -0.488 55.920 56.400 0.013 0.000 0.757 37 E CB 2.105 31.813 29.700 0.012 0.000 1.183 37 E HN 0.418 nan 8.360 nan 0.000 0.418 38 S N 3.891 119.630 115.700 0.065 0.000 2.368 38 S HA 0.058 4.292 4.470 -0.392 0.000 0.225 38 S C 0.858 175.507 174.600 0.082 0.000 1.030 38 S CA 0.647 58.902 58.200 0.092 0.000 0.999 38 S CB -0.189 63.092 63.200 0.135 0.000 0.844 38 S HN 0.535 nan 8.310 nan 0.000 0.459 39 L N 1.683 122.943 121.223 0.061 0.000 2.456 39 L HA 0.307 4.411 4.340 -0.392 0.000 0.257 39 L C -1.601 175.174 176.870 -0.158 0.000 1.162 39 L CA -1.766 53.044 54.840 -0.050 0.000 0.808 39 L CB 0.368 42.417 42.059 -0.016 0.000 1.136 39 L HN 0.067 nan 8.230 nan 0.000 0.466 40 P HA -0.010 nan 4.420 nan 0.000 0.255 40 P C -0.950 176.260 177.300 -0.150 0.000 1.357 40 P CA 0.322 63.267 63.100 -0.258 0.000 0.839 40 P CB 0.206 31.669 31.700 -0.395 0.000 1.356 41 Q N -0.974 118.753 119.800 -0.120 0.000 2.416 41 Q HA 0.539 4.643 4.340 -0.392 0.000 0.281 41 Q C -1.188 174.784 176.000 -0.046 0.000 1.067 41 Q CA -1.137 54.629 55.803 -0.062 0.000 0.809 41 Q CB 1.243 29.951 28.738 -0.049 0.000 1.418 41 Q HN -0.115 nan 8.270 nan 0.000 0.411 42 L N 0.308 121.514 121.223 -0.029 0.000 2.454 42 L HA 0.672 4.776 4.340 -0.392 0.000 0.256 42 L C 1.025 177.871 176.870 -0.041 0.000 1.136 42 L CA 0.328 55.158 54.840 -0.017 0.000 0.804 42 L CB 0.868 42.928 42.059 0.002 0.000 1.181 42 L HN 1.144 nan 8.230 nan 0.000 0.469 43 G N -0.716 108.066 108.800 -0.030 0.000 2.255 43 G HA2 0.041 3.766 3.960 -0.392 0.000 0.196 43 G HA3 0.041 3.766 3.960 -0.392 0.000 0.196 43 G C 0.616 175.468 174.900 -0.080 0.000 0.998 43 G CA -0.110 44.950 45.100 -0.068 0.000 0.656 43 G HN 1.353 nan 8.290 nan 0.000 0.490 44 G N 0.384 109.166 108.800 -0.030 0.000 2.596 44 G HA2 -0.352 3.372 3.960 -0.392 0.000 0.295 44 G HA3 -0.352 3.372 3.960 -0.392 0.000 0.295 44 G C 0.938 175.835 174.900 -0.005 0.000 1.240 44 G CA 1.445 46.593 45.100 0.080 0.000 0.985 44 G HN 1.115 nan 8.290 nan 0.000 0.555 45 Q N -0.429 119.447 119.800 0.127 0.000 2.170 45 Q HA 0.020 4.125 4.340 -0.392 0.000 0.203 45 Q C 2.933 178.801 176.000 -0.220 0.000 0.976 45 Q CA 1.588 57.445 55.803 0.089 0.000 0.858 45 Q CB -0.171 28.720 28.738 0.256 0.000 0.907 45 Q HN 0.469 nan 8.270 nan 0.000 0.433 46 L N -0.169 120.811 121.223 -0.404 0.000 1.994 46 L HA -0.167 3.937 4.340 -0.392 0.000 0.208 46 L C 2.329 178.856 176.870 -0.573 0.000 1.071 46 L CA 1.704 56.040 54.840 -0.840 0.000 0.745 46 L CB -0.673 41.034 42.059 -0.587 0.000 0.892 46 L HN 0.013 nan 8.230 nan 0.000 0.431 47 S N -0.996 114.484 115.700 -0.368 0.000 2.406 47 S HA -0.007 4.227 4.470 -0.392 0.000 0.228 47 S C 2.044 176.462 174.600 -0.305 0.000 1.020 47 S CA 0.890 58.920 58.200 -0.283 0.000 0.965 47 S CB -0.198 62.880 63.200 -0.203 0.000 0.798 47 S HN 0.459 nan 8.310 nan 0.000 0.488 48 A N 0.523 123.058 122.820 -0.475 0.000 1.984 48 A HA 0.311 4.396 4.320 -0.392 0.000 0.214 48 A C 1.815 179.126 177.584 -0.456 0.000 1.173 48 A CA 0.667 52.244 52.037 -0.767 0.000 0.673 48 A CB -0.142 17.864 19.000 -1.655 0.000 0.830 48 A HN 0.443 nan 8.150 nan 0.000 0.453 49 L N -2.550 118.516 121.223 -0.262 0.000 2.685 49 L HA 0.190 4.295 4.340 -0.392 0.000 0.235 49 L C 0.518 177.504 176.870 0.193 0.000 1.070 49 L CA 0.305 55.157 54.840 0.019 0.000 0.888 49 L CB 0.444 42.586 42.059 0.138 0.000 1.203 49 L HN 0.656 nan 8.230 nan 0.000 0.499 50 Y N -3.131 117.135 120.300 -0.056 0.000 2.885 50 Y HA 0.410 4.724 4.550 -0.394 0.000 0.258 50 Y C -2.369 173.493 175.900 -0.064 0.000 0.926 50 Y CA -2.089 55.995 58.100 -0.028 0.000 1.121 50 Y CB -1.035 37.419 38.460 -0.011 0.000 1.213 50 Y HN -0.158 nan 8.280 nan 0.000 0.648 51 P HA -0.219 nan 4.420 nan 0.000 0.219 51 P C 1.063 178.261 177.300 -0.169 0.000 1.146 51 P CA 1.940 64.914 63.100 -0.209 0.000 0.808 51 P CB 0.420 32.022 31.700 -0.162 0.000 0.779 52 E N -0.356 119.796 120.200 -0.080 0.000 2.385 52 E HA -0.005 4.109 4.350 -0.392 0.000 0.194 52 E C 0.419 176.975 176.600 -0.073 0.000 1.013 52 E CA 0.503 56.847 56.400 -0.093 0.000 0.866 52 E CB -0.183 29.475 29.700 -0.070 0.000 0.832 52 E HN 0.117 nan 8.360 nan 0.000 0.500 53 K N 1.059 121.473 120.400 0.023 0.000 2.144 53 K HA 0.226 4.311 4.320 -0.392 0.000 0.270 53 K C -0.601 175.979 176.600 -0.034 0.000 1.005 53 K CA -0.598 55.763 56.287 0.124 0.000 0.932 53 K CB 0.519 33.165 32.500 0.243 0.000 1.021 53 K HN 0.041 nan 8.250 nan 0.000 0.462 54 Y N 1.477 121.762 120.300 -0.025 0.000 2.316 54 Y HA 0.265 4.579 4.550 -0.393 0.000 0.331 54 Y C 0.691 176.414 175.900 -0.294 0.000 1.083 54 Y CA -0.408 57.562 58.100 -0.217 0.000 1.206 54 Y CB 0.688 38.953 38.460 -0.326 0.000 1.195 54 Y HN 0.283 nan 8.280 nan 0.000 0.497 55 I N 3.766 124.199 120.570 -0.228 0.000 2.392 55 I HA 0.139 4.074 4.170 -0.392 0.000 0.295 55 I C -0.522 175.444 176.117 -0.253 0.000 0.985 55 I CA -0.379 60.850 61.300 -0.118 0.000 1.221 55 I CB 1.107 39.089 38.000 -0.030 0.000 1.366 55 I HN 0.708 nan 8.210 nan 0.000 0.467 56 Y N 1.564 121.921 120.300 0.095 0.000 2.426 56 Y HA 0.044 4.358 4.550 -0.394 0.000 0.249 56 Y C 1.054 177.009 175.900 0.093 0.000 1.103 56 Y CA -0.414 57.746 58.100 0.099 0.000 1.256 56 Y CB 0.319 38.824 38.460 0.075 0.000 1.208 56 Y HN 0.603 nan 8.280 nan 0.000 0.519 57 D N -0.661 119.858 120.400 0.198 0.000 2.593 57 D HA 0.133 4.537 4.640 -0.392 0.000 0.241 57 D C -0.448 175.928 176.300 0.127 0.000 1.257 57 D CA 0.136 54.223 54.000 0.146 0.000 0.828 57 D CB -0.393 40.473 40.800 0.110 0.000 1.049 57 D HN -0.080 nan 8.370 nan 0.000 0.490 58 V N 1.143 121.151 119.914 0.158 0.000 2.432 58 V HA 0.559 4.443 4.120 -0.392 0.000 0.275 58 V C 0.890 177.150 176.094 0.276 0.000 1.043 58 V CA -1.153 61.275 62.300 0.213 0.000 0.925 58 V CB 0.973 32.933 31.823 0.228 0.000 0.985 58 V HN 0.405 nan 8.190 nan 0.000 0.466 59 A N 4.131 127.082 122.820 0.219 0.000 2.522 59 A HA 0.501 4.585 4.320 -0.392 0.000 0.256 59 A C 1.493 179.112 177.584 0.059 0.000 1.086 59 A CA 0.714 52.830 52.037 0.130 0.000 0.763 59 A CB -0.613 18.445 19.000 0.098 0.000 1.024 59 A HN 2.117 nan 8.150 nan 0.000 0.502 60 G N 1.216 109.997 108.800 -0.031 0.000 2.194 60 G HA2 -0.213 3.511 3.960 -0.392 0.000 0.236 60 G HA3 -0.213 3.511 3.960 -0.392 0.000 0.236 60 G C -0.100 174.559 174.900 -0.402 0.000 0.987 60 G CA 0.254 45.210 45.100 -0.240 0.000 0.635 60 G HN 0.775 nan 8.290 nan 0.000 0.520 61 F N 1.080 121.041 119.950 0.018 0.000 2.311 61 F HA 0.486 4.776 4.527 -0.395 0.000 0.371 61 F C -0.815 175.007 175.800 0.037 0.000 1.083 61 F CA -2.126 55.883 58.000 0.014 0.000 1.113 61 F CB 1.879 40.879 39.000 0.000 0.000 1.349 61 F HN -0.163 nan 8.300 nan 0.000 0.470 62 P HA -0.171 nan 4.420 nan 0.000 0.217 62 P C -0.602 176.822 177.300 0.207 0.000 1.151 62 P CA 1.557 64.759 63.100 0.170 0.000 0.849 62 P CB 0.139 31.910 31.700 0.118 0.000 0.787 63 K N -1.874 118.618 120.400 0.153 0.000 2.562 63 K HA 0.615 4.699 4.320 -0.392 0.000 0.267 63 K C -1.715 174.922 176.600 0.061 0.000 0.938 63 K CA -0.947 55.329 56.287 -0.018 0.000 0.840 63 K CB 1.451 33.891 32.500 -0.100 0.000 1.390 63 K HN -0.106 nan 8.250 nan 0.000 0.428 64 I N 1.439 121.953 120.570 -0.094 0.000 2.644 64 I HA 0.327 4.261 4.170 -0.392 0.000 0.291 64 I C -1.025 174.834 176.117 -0.429 0.000 1.180 64 I CA -0.875 60.291 61.300 -0.223 0.000 1.040 64 I CB 2.079 39.786 38.000 -0.487 0.000 1.255 64 I HN 0.826 nan 8.210 nan 0.000 0.422 65 R N 5.015 125.106 120.500 -0.682 0.000 2.522 65 R HA 0.264 4.369 4.340 -0.392 0.000 0.284 65 R C 1.090 177.105 176.300 -0.475 0.000 1.032 65 R CA 1.035 56.618 56.100 -0.861 0.000 1.049 65 R CB 1.314 31.098 30.300 -0.861 0.000 0.956 65 R HN 0.860 nan 8.270 nan 0.000 0.422 66 A N 3.558 126.151 122.820 -0.378 0.000 1.892 66 A HA -0.272 3.812 4.320 -0.392 0.000 0.218 66 A C 1.928 179.320 177.584 -0.320 0.000 1.188 66 A CA 1.794 53.630 52.037 -0.336 0.000 0.631 66 A CB -0.558 18.174 19.000 -0.447 0.000 0.822 66 A HN 0.848 nan 8.150 nan 0.000 0.447 67 Q N -0.230 119.394 119.800 -0.293 0.000 2.167 67 Q HA -0.152 3.952 4.340 -0.392 0.000 0.202 67 Q C 1.874 177.753 176.000 -0.202 0.000 0.970 67 Q CA 2.069 57.735 55.803 -0.228 0.000 0.855 67 Q CB -0.332 28.291 28.738 -0.191 0.000 0.911 67 Q HN 0.781 nan 8.270 nan 0.000 0.438 68 E N -0.927 119.132 120.200 -0.235 0.000 2.110 68 E HA -0.185 3.930 4.350 -0.392 0.000 0.193 68 E C 1.715 178.185 176.600 -0.218 0.000 0.988 68 E CA 0.978 57.254 56.400 -0.206 0.000 0.804 68 E CB -0.138 29.430 29.700 -0.219 0.000 0.745 68 E HN 0.373 nan 8.360 nan 0.000 0.458 69 L N 1.024 122.079 121.223 -0.280 0.000 2.017 69 L HA -0.198 3.907 4.340 -0.392 0.000 0.208 69 L C 2.060 178.839 176.870 -0.151 0.000 1.073 69 L CA 1.480 56.151 54.840 -0.280 0.000 0.745 69 L CB -0.483 41.398 42.059 -0.296 0.000 0.894 69 L HN 0.223 nan 8.230 nan 0.000 0.432 70 I N 0.240 120.729 120.570 -0.134 0.000 2.163 70 I HA -0.299 3.635 4.170 -0.392 0.000 0.243 70 I C 2.215 178.294 176.117 -0.065 0.000 1.085 70 I CA 1.294 62.546 61.300 -0.080 0.000 1.347 70 I CB -1.687 36.251 38.000 -0.104 0.000 1.044 70 I HN 0.397 nan 8.210 nan 0.000 0.408 71 N N 1.356 120.004 118.700 -0.086 0.000 2.166 71 N HA -0.156 4.348 4.740 -0.392 0.000 0.186 71 N C 1.529 177.004 175.510 -0.060 0.000 1.019 71 N CA 1.038 54.049 53.050 -0.065 0.000 0.856 71 N CB -0.568 37.876 38.487 -0.073 0.000 0.993 71 N HN 0.368 nan 8.380 nan 0.000 0.426 72 N N 0.964 119.616 118.700 -0.080 0.000 2.104 72 N HA -0.060 4.444 4.740 -0.392 0.000 0.190 72 N C 1.846 177.310 175.510 -0.076 0.000 1.024 72 N CA 0.568 53.572 53.050 -0.076 0.000 0.853 72 N CB -0.473 37.964 38.487 -0.083 0.000 1.008 72 N HN 0.274 nan 8.380 nan 0.000 0.424 73 L N 0.957 122.143 121.223 -0.062 0.000 2.083 73 L HA -0.121 3.984 4.340 -0.392 0.000 0.209 73 L C 2.177 179.060 176.870 0.021 0.000 1.083 73 L CA 1.130 55.956 54.840 -0.023 0.000 0.752 73 L CB -0.288 41.798 42.059 0.045 0.000 0.899 73 L HN 0.146 nan 8.230 nan 0.000 0.433 74 K N -0.075 120.334 120.400 0.015 0.000 2.057 74 K HA -0.240 3.845 4.320 -0.392 0.000 0.207 74 K C 2.042 178.655 176.600 0.022 0.000 1.049 74 K CA 1.520 57.825 56.287 0.030 0.000 0.931 74 K CB -0.119 32.388 32.500 0.012 0.000 0.714 74 K HN 0.336 nan 8.250 nan 0.000 0.440 75 E N 1.272 121.465 120.200 -0.012 0.000 2.072 75 E HA -0.222 3.893 4.350 -0.392 0.000 0.191 75 E C 2.097 178.675 176.600 -0.036 0.000 0.985 75 E CA 1.085 57.468 56.400 -0.028 0.000 0.801 75 E CB 0.161 29.831 29.700 -0.049 0.000 0.750 75 E HN 0.261 nan 8.360 nan 0.000 0.452 76 Q N -0.058 119.703 119.800 -0.065 0.000 2.061 76 Q HA -0.209 3.895 4.340 -0.392 0.000 0.204 76 Q C 2.412 178.500 176.000 0.146 0.000 0.984 76 Q CA 2.301 58.033 55.803 -0.118 0.000 0.846 76 Q CB -0.203 28.325 28.738 -0.350 0.000 0.902 76 Q HN 0.516 nan 8.270 nan 0.000 0.421 77 M N -1.985 117.752 119.600 0.228 0.000 2.476 77 M HA 0.157 4.401 4.480 -0.392 0.000 0.262 77 M C 1.893 178.331 176.300 0.230 0.000 1.079 77 M CA 1.282 56.812 55.300 0.384 0.000 1.104 77 M CB -0.182 32.610 32.600 0.320 0.000 1.409 77 M HN 0.014 nan 8.290 nan 0.000 0.467 78 A N 1.930 124.813 122.820 0.104 0.000 2.070 78 A HA -0.105 3.980 4.320 -0.392 0.000 0.220 78 A C 2.113 179.689 177.584 -0.012 0.000 1.159 78 A CA 1.435 53.500 52.037 0.046 0.000 0.656 78 A CB -0.577 18.431 19.000 0.013 0.000 0.800 78 A HN 0.653 nan 8.150 nan 0.000 0.453 79 K N -1.596 118.739 120.400 -0.109 0.000 2.365 79 K HA 0.048 4.133 4.320 -0.392 0.000 0.199 79 K C -0.540 175.809 176.600 -0.419 0.000 1.045 79 K CA 0.409 56.513 56.287 -0.306 0.000 0.962 79 K CB -0.049 32.177 32.500 -0.456 0.000 0.759 79 K HN 0.490 nan 8.250 nan 0.000 0.469 80 F N 0.681 120.695 119.950 0.106 0.000 2.557 80 F HA 0.254 4.546 4.527 -0.391 0.000 0.336 80 F C 0.218 176.049 175.800 0.052 0.000 1.058 80 F CA -1.594 56.439 58.000 0.055 0.000 0.988 80 F CB 0.730 39.739 39.000 0.016 0.000 1.275 80 F HN -0.231 nan 8.300 nan 0.000 0.488 81 D N 1.173 121.729 120.400 0.259 0.000 2.249 81 D HA 0.414 4.819 4.640 -0.392 0.000 0.246 81 D C -0.794 175.601 176.300 0.159 0.000 1.114 81 D CA -0.181 53.918 54.000 0.165 0.000 0.854 81 D CB 1.510 42.386 40.800 0.126 0.000 1.132 81 D HN 0.396 nan 8.370 nan 0.000 0.461 82 Q N 0.324 120.207 119.800 0.139 0.000 2.397 82 Q HA 0.452 4.556 4.340 -0.392 0.000 0.275 82 Q C -0.726 175.335 176.000 0.101 0.000 1.090 82 Q CA -0.712 55.162 55.803 0.119 0.000 0.809 82 Q CB 2.121 30.915 28.738 0.093 0.000 1.362 82 Q HN 0.111 nan 8.270 nan 0.000 0.431 83 T N 2.333 116.933 114.554 0.078 0.000 2.744 83 T HA 0.494 4.608 4.350 -0.392 0.000 0.291 83 T C -0.328 174.345 174.700 -0.046 0.000 0.957 83 T CA -0.432 61.682 62.100 0.024 0.000 1.002 83 T CB 0.174 69.041 68.868 -0.001 0.000 0.919 83 T HN 0.291 nan 8.240 nan 0.000 0.468 84 I N 3.031 123.595 120.570 -0.011 0.000 2.339 84 I HA 0.306 4.240 4.170 -0.392 0.000 0.290 84 I C -0.154 175.952 176.117 -0.019 0.000 0.994 84 I CA -0.789 60.498 61.300 -0.021 0.000 1.191 84 I CB 1.066 39.069 38.000 0.005 0.000 1.343 84 I HN 0.658 nan 8.210 nan 0.000 0.458 85 C N 7.674 126.949 119.300 -0.043 0.000 2.301 85 C HA 0.520 4.744 4.460 -0.392 0.000 0.313 85 C C 0.645 175.625 174.990 -0.017 0.000 1.121 85 C CA -0.708 58.298 59.018 -0.018 0.000 1.507 85 C CB -0.431 27.291 27.740 -0.030 0.000 1.975 85 C HN 0.571 nan 8.230 nan 0.000 0.425 86 L N 2.241 123.462 121.223 -0.003 0.000 2.454 86 L HA 0.364 4.468 4.340 -0.392 0.000 0.256 86 L C 1.021 177.893 176.870 0.004 0.000 1.136 86 L CA -0.088 54.747 54.840 -0.008 0.000 0.804 86 L CB 0.336 42.383 42.059 -0.021 0.000 1.181 86 L HN 0.666 nan 8.230 nan 0.000 0.469 87 E N 0.065 120.263 120.200 -0.004 0.000 2.440 87 E HA -0.241 3.874 4.350 -0.392 0.000 0.246 87 E C -0.699 175.932 176.600 0.050 0.000 1.165 87 E CA 0.408 56.821 56.400 0.022 0.000 0.726 87 E CB -1.131 28.585 29.700 0.026 0.000 1.271 87 E HN 0.512 nan 8.360 nan 0.000 0.397 88 Q N -0.464 119.364 119.800 0.046 0.000 2.275 88 Q HA 0.597 4.701 4.340 -0.392 0.000 0.266 88 Q C -0.942 175.092 176.000 0.056 0.000 1.002 88 Q CA -0.282 55.555 55.803 0.057 0.000 0.761 88 Q CB 2.233 31.004 28.738 0.055 0.000 1.255 88 Q HN 0.247 nan 8.270 nan 0.000 0.446 89 A N 2.643 125.510 122.820 0.078 0.000 2.260 89 A HA 0.516 4.601 4.320 -0.392 0.000 0.314 89 A C -0.048 177.601 177.584 0.110 0.000 1.257 89 A CA -0.509 51.584 52.037 0.093 0.000 0.871 89 A CB 0.710 19.771 19.000 0.102 0.000 1.166 89 A HN 0.519 nan 8.150 nan 0.000 0.522 90 V N 3.521 123.510 119.914 0.125 0.000 2.529 90 V HA 0.031 3.916 4.120 -0.392 0.000 0.292 90 V C 0.863 177.145 176.094 0.312 0.000 1.028 90 V CA 0.758 63.144 62.300 0.144 0.000 1.074 90 V CB 0.284 32.158 31.823 0.086 0.000 0.958 90 V HN 1.085 nan 8.190 nan 0.000 0.481 91 E N 2.216 122.569 120.200 0.255 0.000 2.413 91 E HA 0.154 4.268 4.350 -0.392 0.000 0.203 91 E C 0.516 177.405 176.600 0.481 0.000 0.957 91 E CA 0.177 56.787 56.400 0.350 0.000 0.950 91 E CB 0.960 30.775 29.700 0.192 0.000 0.957 91 E HN 0.571 nan 8.360 nan 0.000 0.497 92 S N 0.575 116.353 115.700 0.129 0.000 2.575 92 S HA 0.459 4.693 4.470 -0.392 0.000 0.278 92 S C -1.395 172.818 174.600 -0.644 0.000 1.139 92 S CA -0.630 57.492 58.200 -0.131 0.000 0.954 92 S CB 1.602 64.794 63.200 -0.013 0.000 1.054 92 S HN -0.070 nan 8.310 nan 0.000 0.483 93 V N 5.076 124.323 119.914 -1.112 0.000 2.577 93 V HA 0.627 4.512 4.120 -0.392 0.000 0.303 93 V C -0.827 175.112 176.094 -0.259 0.000 1.042 93 V CA -0.634 61.233 62.300 -0.722 0.000 0.872 93 V CB 1.655 32.924 31.823 -0.923 0.000 0.998 93 V HN 0.922 nan 8.190 nan 0.000 0.423 94 E N 3.290 123.449 120.200 -0.068 0.000 2.290 94 E HA 0.500 4.615 4.350 -0.392 0.000 0.274 94 E C -1.159 175.454 176.600 0.022 0.000 0.889 94 E CA -1.057 55.361 56.400 0.030 0.000 0.760 94 E CB 2.606 32.310 29.700 0.007 0.000 1.206 94 E HN 0.491 nan 8.360 nan 0.000 0.419 95 K N 3.350 123.718 120.400 -0.053 0.000 2.316 95 K HA 0.112 4.197 4.320 -0.392 0.000 0.289 95 K C -0.275 176.215 176.600 -0.184 0.000 1.070 95 K CA -0.091 55.974 56.287 -0.371 0.000 0.928 95 K CB 0.851 33.033 32.500 -0.530 0.000 1.039 95 K HN 0.501 nan 8.250 nan 0.000 0.480 96 Q N 1.665 121.372 119.800 -0.155 0.000 2.396 96 Q HA 0.153 4.258 4.340 -0.392 0.000 0.221 96 Q C 1.186 177.142 176.000 -0.074 0.000 1.025 96 Q CA -0.060 55.703 55.803 -0.065 0.000 0.946 96 Q CB 0.799 29.529 28.738 -0.014 0.000 1.224 96 Q HN 0.800 nan 8.270 nan 0.000 0.539 97 A N 1.320 124.116 122.820 -0.040 0.000 1.978 97 A HA -0.217 3.867 4.320 -0.392 0.000 0.220 97 A C 1.340 178.899 177.584 -0.040 0.000 1.170 97 A CA 2.032 54.048 52.037 -0.035 0.000 0.636 97 A CB -0.588 18.400 19.000 -0.021 0.000 0.810 97 A HN 0.871 nan 8.150 nan 0.000 0.448 98 D N -2.274 118.100 120.400 -0.043 0.000 2.363 98 D HA 0.240 4.645 4.640 -0.392 0.000 0.226 98 D C 1.243 177.512 176.300 -0.051 0.000 1.020 98 D CA 1.128 55.103 54.000 -0.042 0.000 0.892 98 D CB -0.545 40.231 40.800 -0.039 0.000 0.900 98 D HN 0.808 nan 8.370 nan 0.000 0.531 99 G N -0.742 108.008 108.800 -0.084 0.000 2.213 99 G HA2 -0.258 3.467 3.960 -0.392 0.000 0.236 99 G HA3 -0.258 3.467 3.960 -0.392 0.000 0.236 99 G C 0.188 174.982 174.900 -0.178 0.000 0.991 99 G CA 0.120 45.151 45.100 -0.115 0.000 0.629 99 G HN 0.392 nan 8.290 nan 0.000 0.517 100 V N 1.995 121.849 119.914 -0.100 0.000 2.614 100 V HA 0.536 4.420 4.120 -0.392 0.000 0.291 100 V C 0.671 176.717 176.094 -0.080 0.000 1.049 100 V CA -0.310 61.983 62.300 -0.011 0.000 1.038 100 V CB 0.748 32.615 31.823 0.073 0.000 0.980 100 V HN 0.211 nan 8.190 nan 0.000 0.481 101 F N 3.864 123.851 119.950 0.062 0.000 2.412 101 F HA 0.364 4.656 4.527 -0.392 0.000 0.348 101 F C 0.569 176.367 175.800 -0.003 0.000 1.102 101 F CA -0.071 57.915 58.000 -0.022 0.000 1.196 101 F CB 0.687 39.600 39.000 -0.145 0.000 1.144 101 F HN 0.341 nan 8.300 nan 0.000 0.541 102 K N 4.312 124.767 120.400 0.091 0.000 2.265 102 K HA 0.609 4.694 4.320 -0.392 0.000 0.267 102 K C -1.691 174.799 176.600 -0.183 0.000 0.994 102 K CA -0.629 55.588 56.287 -0.115 0.000 0.860 102 K CB 0.696 33.169 32.500 -0.046 0.000 1.099 102 K HN 0.529 nan 8.250 nan 0.000 0.448 103 L N 4.292 125.362 121.223 -0.256 0.000 2.322 103 L HA 0.458 4.562 4.340 -0.392 0.000 0.281 103 L C -0.913 175.871 176.870 -0.144 0.000 1.014 103 L CA -0.833 53.869 54.840 -0.230 0.000 0.815 103 L CB 1.908 43.830 42.059 -0.229 0.000 1.247 103 L HN 0.277 nan 8.230 nan 0.000 0.421 104 V N 1.211 121.056 119.914 -0.114 0.000 2.487 104 V HA 0.710 4.595 4.120 -0.392 0.000 0.298 104 V C 0.287 176.394 176.094 0.021 0.000 1.028 104 V CA -0.514 61.762 62.300 -0.039 0.000 0.860 104 V CB 1.814 33.613 31.823 -0.040 0.000 0.991 104 V HN 0.919 nan 8.190 nan 0.000 0.427 105 T N 0.296 114.890 114.554 0.065 0.000 2.889 105 T HA 0.271 4.386 4.350 -0.392 0.000 0.278 105 T C 1.179 175.921 174.700 0.069 0.000 0.995 105 T CA -0.239 61.910 62.100 0.082 0.000 0.966 105 T CB 1.074 70.008 68.868 0.109 0.000 1.237 105 T HN 0.605 nan 8.240 nan 0.000 0.591 106 N N 0.421 119.165 118.700 0.074 0.000 2.443 106 N HA -0.131 4.374 4.740 -0.392 0.000 0.184 106 N C 0.952 176.493 175.510 0.051 0.000 1.037 106 N CA 1.042 54.130 53.050 0.062 0.000 0.896 106 N CB -0.160 38.367 38.487 0.067 0.000 0.959 106 N HN 0.687 nan 8.380 nan 0.000 0.442 107 E N -0.188 120.044 120.200 0.054 0.000 2.391 107 E HA 0.159 4.274 4.350 -0.392 0.000 0.206 107 E C -0.167 176.439 176.600 0.011 0.000 0.851 107 E CA 0.116 56.540 56.400 0.040 0.000 1.059 107 E CB 1.228 30.960 29.700 0.054 0.000 1.065 107 E HN 0.500 nan 8.360 nan 0.000 0.512 108 E N 0.179 120.380 120.200 0.002 0.000 2.392 108 E HA 0.282 4.397 4.350 -0.392 0.000 0.279 108 E C -1.429 175.040 176.600 -0.219 0.000 0.964 108 E CA -0.261 56.063 56.400 -0.127 0.000 0.777 108 E CB 2.039 31.637 29.700 -0.170 0.000 1.249 108 E HN -0.219 nan 8.360 nan 0.000 0.449 109 T N 2.876 117.227 114.554 -0.339 0.000 2.824 109 T HA 0.455 4.570 4.350 -0.392 0.000 0.280 109 T C -0.928 173.416 174.700 -0.594 0.000 0.995 109 T CA -0.572 61.320 62.100 -0.346 0.000 1.009 109 T CB 0.546 69.285 68.868 -0.215 0.000 0.955 109 T HN 0.287 nan 8.240 nan 0.000 0.452 110 H N 1.438 120.258 119.070 -0.416 0.000 2.894 110 H HA 0.465 4.787 4.556 -0.391 0.000 0.368 110 H C -1.361 173.585 175.328 -0.638 0.000 1.181 110 H CA -0.555 55.287 56.048 -0.342 0.000 1.146 110 H CB 1.896 31.541 29.762 -0.196 0.000 1.839 110 H HN 0.543 nan 8.280 nan 0.000 0.557 111 Y N -0.343 120.068 120.300 0.185 0.000 2.492 111 Y HA 0.421 4.735 4.550 -0.393 0.000 0.346 111 Y C 0.028 176.034 175.900 0.177 0.000 0.997 111 Y CA -0.547 57.639 58.100 0.143 0.000 1.025 111 Y CB 2.619 41.143 38.460 0.106 0.000 1.263 111 Y HN 0.453 nan 8.280 nan 0.000 0.454 112 S N 0.957 116.845 115.700 0.313 0.000 2.535 112 S HA 0.335 4.570 4.470 -0.392 0.000 0.272 112 S C 0.066 174.861 174.600 0.324 0.000 1.149 112 S CA -0.868 57.489 58.200 0.261 0.000 0.888 112 S CB 1.343 64.616 63.200 0.122 0.000 1.110 112 S HN 0.769 nan 8.310 nan 0.000 0.463 113 K N 0.744 121.309 120.400 0.275 0.000 2.057 113 K HA 0.015 4.099 4.320 -0.392 0.000 0.206 113 K C 0.762 177.663 176.600 0.502 0.000 1.050 113 K CA 1.312 57.797 56.287 0.330 0.000 0.935 113 K CB -0.083 32.549 32.500 0.220 0.000 0.715 113 K HN 0.774 nan 8.250 nan 0.000 0.439 114 T N -2.203 112.531 114.554 0.301 0.000 2.906 114 T HA 0.544 4.658 4.350 -0.392 0.000 0.295 114 T C -0.578 174.002 174.700 -0.200 0.000 1.061 114 T CA -1.005 61.180 62.100 0.141 0.000 1.000 114 T CB 2.200 71.206 68.868 0.229 0.000 1.103 114 T HN -0.223 nan 8.240 nan 0.000 0.486 115 V N 2.626 122.210 119.914 -0.550 0.000 2.540 115 V HA 0.541 4.426 4.120 -0.392 0.000 0.302 115 V C -0.419 175.568 176.094 -0.178 0.000 1.035 115 V CA -0.910 61.034 62.300 -0.594 0.000 0.873 115 V CB 1.522 32.543 31.823 -1.337 0.000 0.992 115 V HN 0.881 nan 8.190 nan 0.000 0.428 116 I N 5.575 126.119 120.570 -0.044 0.000 2.390 116 I HA 0.462 4.397 4.170 -0.392 0.000 0.283 116 I C -0.336 175.860 176.117 0.132 0.000 1.016 116 I CA -0.346 61.029 61.300 0.124 0.000 1.151 116 I CB 1.733 39.774 38.000 0.069 0.000 1.293 116 I HN 0.541 nan 8.210 nan 0.000 0.458 117 I N 6.665 127.391 120.570 0.259 0.000 2.352 117 I HA 0.196 4.131 4.170 -0.392 0.000 0.290 117 I C 0.437 176.652 176.117 0.164 0.000 1.036 117 I CA 0.292 61.736 61.300 0.240 0.000 1.336 117 I CB 0.862 39.093 38.000 0.385 0.000 1.407 117 I HN 0.676 nan 8.210 nan 0.000 0.497 118 T N 3.571 118.199 114.554 0.123 0.000 3.532 118 T HA 0.475 4.589 4.350 -0.392 0.000 0.241 118 T C 0.462 175.207 174.700 0.074 0.000 1.238 118 T CA -0.136 62.025 62.100 0.100 0.000 1.405 118 T CB 0.904 69.837 68.868 0.108 0.000 0.971 118 T HN 0.624 nan 8.240 nan 0.000 0.640 119 A N 0.563 123.420 122.820 0.062 0.000 2.275 119 A HA 0.705 4.790 4.320 -0.392 0.000 0.212 119 A C 1.882 179.446 177.584 -0.033 0.000 1.201 119 A CA 0.442 52.496 52.037 0.027 0.000 0.843 119 A CB -0.913 18.112 19.000 0.042 0.000 0.873 119 A HN 1.411 nan 8.150 nan 0.000 0.492 120 G N 1.061 109.848 108.800 -0.023 0.000 2.634 120 G HA2 -0.394 3.331 3.960 -0.392 0.000 0.318 120 G HA3 -0.394 3.331 3.960 -0.392 0.000 0.318 120 G C 0.585 175.429 174.900 -0.093 0.000 1.207 120 G CA 0.514 45.582 45.100 -0.054 0.000 0.987 120 G HN 0.482 nan 8.290 nan 0.000 0.547 121 N N 3.297 121.902 118.700 -0.159 0.000 2.268 121 N HA 0.426 4.930 4.740 -0.392 0.000 0.204 121 N C 0.971 176.360 175.510 -0.202 0.000 1.124 121 N CA 1.577 54.527 53.050 -0.167 0.000 0.838 121 N CB 0.770 39.158 38.487 -0.164 0.000 0.994 121 N HN 1.819 nan 8.380 nan 0.000 0.489 122 G N 0.282 108.958 108.800 -0.207 0.000 2.462 122 G HA2 0.059 3.784 3.960 -0.392 0.000 0.685 122 G HA3 0.059 3.784 3.960 -0.392 0.000 0.685 122 G C -0.997 173.769 174.900 -0.223 0.000 1.295 122 G CA -0.554 44.440 45.100 -0.176 0.000 0.941 122 G HN 0.288 nan 8.290 nan 0.000 0.554 123 A N -0.217 122.538 122.820 -0.109 0.000 2.491 123 A HA 0.582 4.667 4.320 -0.392 0.000 0.261 123 A C 0.119 177.689 177.584 -0.022 0.000 1.101 123 A CA 0.086 52.103 52.037 -0.032 0.000 0.772 123 A CB -0.336 18.692 19.000 0.047 0.000 1.043 123 A HN 1.234 nan 8.150 nan 0.000 0.501 124 F N 2.284 122.284 119.950 0.083 0.000 2.538 124 F HA 0.293 4.585 4.527 -0.392 0.000 0.371 124 F C 0.969 176.903 175.800 0.224 0.000 1.087 124 F CA 1.117 59.203 58.000 0.145 0.000 1.250 124 F CB 0.794 39.846 39.000 0.086 0.000 1.110 124 F HN 0.502 nan 8.300 nan 0.000 0.570 125 K N 4.730 125.428 120.400 0.497 0.000 2.477 125 K HA 0.424 4.509 4.320 -0.392 0.000 0.255 125 K C -2.761 174.038 176.600 0.332 0.000 0.952 125 K CA -2.041 54.466 56.287 0.367 0.000 0.826 125 K CB 2.355 34.970 32.500 0.191 0.000 1.331 125 K HN 0.200 nan 8.250 nan 0.000 0.437 126 P HA 0.125 nan 4.420 nan 0.000 0.275 126 P C -0.935 176.289 177.300 -0.127 0.000 1.228 126 P CA -0.428 62.596 63.100 -0.126 0.000 0.786 126 P CB 0.679 32.111 31.700 -0.446 0.000 0.927 127 R N 2.577 123.044 120.500 -0.054 0.000 2.421 127 R HA 0.104 4.208 4.340 -0.392 0.000 0.305 127 R C 0.500 176.821 176.300 0.034 0.000 1.039 127 R CA 0.104 56.227 56.100 0.038 0.000 1.003 127 R CB 0.068 30.449 30.300 0.134 0.000 0.959 127 R HN 0.274 nan 8.270 nan 0.000 0.427 128 K N 3.712 124.106 120.400 -0.012 0.000 2.154 128 K HA 0.126 4.210 4.320 -0.392 0.000 0.264 128 K C -0.078 176.664 176.600 0.237 0.000 1.008 128 K CA -0.536 55.753 56.287 0.004 0.000 0.937 128 K CB 0.803 33.261 32.500 -0.071 0.000 1.002 128 K HN 0.581 nan 8.250 nan 0.000 0.469 129 L N 2.888 124.308 121.223 0.328 0.000 2.369 129 L HA 0.035 4.140 4.340 -0.392 0.000 0.279 129 L C 0.260 177.238 176.870 0.181 0.000 1.108 129 L CA 0.202 55.178 54.840 0.227 0.000 0.852 129 L CB 0.207 42.324 42.059 0.096 0.000 1.169 129 L HN 0.526 nan 8.230 nan 0.000 0.452 130 E N 5.756 126.059 120.200 0.171 0.000 2.261 130 E HA 0.154 4.268 4.350 -0.392 0.000 0.308 130 E C -1.075 175.584 176.600 0.097 0.000 1.400 130 E CA -0.325 56.144 56.400 0.116 0.000 1.542 130 E CB 0.158 29.916 29.700 0.097 0.000 1.369 130 E HN 0.305 nan 8.360 nan 0.000 0.493 131 L N 2.223 123.505 121.223 0.100 0.000 2.362 131 L HA 0.060 4.164 4.340 -0.392 0.000 0.275 131 L C 1.485 178.404 176.870 0.083 0.000 0.998 131 L CA -0.464 54.429 54.840 0.088 0.000 0.820 131 L CB 1.710 43.826 42.059 0.094 0.000 1.270 131 L HN 0.133 nan 8.230 nan 0.000 0.415 132 E N 2.060 122.299 120.200 0.064 0.000 2.164 132 E HA -0.295 3.820 4.350 -0.392 0.000 0.206 132 E C 0.179 176.803 176.600 0.041 0.000 1.032 132 E CA 2.065 58.493 56.400 0.047 0.000 0.832 132 E CB -0.133 29.589 29.700 0.037 0.000 0.742 132 E HN 0.615 nan 8.360 nan 0.000 0.460 133 N N 0.549 119.288 118.700 0.065 0.000 2.270 133 N HA 0.261 4.766 4.740 -0.392 0.000 0.198 133 N C 1.257 176.804 175.510 0.062 0.000 1.117 133 N CA 0.764 53.829 53.050 0.026 0.000 0.845 133 N CB 0.499 39.018 38.487 0.052 0.000 0.980 133 N HN 0.353 nan 8.380 nan 0.000 0.486 134 A N 1.203 124.113 122.820 0.151 0.000 1.908 134 A HA -0.163 3.922 4.320 -0.392 0.000 0.218 134 A C 1.970 179.652 177.584 0.163 0.000 1.181 134 A CA 1.300 53.474 52.037 0.228 0.000 0.627 134 A CB -0.343 18.759 19.000 0.170 0.000 0.818 134 A HN 0.303 nan 8.150 nan 0.000 0.445 135 E N -0.832 119.412 120.200 0.073 0.000 2.153 135 E HA -0.232 3.883 4.350 -0.392 0.000 0.194 135 E C 2.106 178.687 176.600 -0.031 0.000 0.988 135 E CA 1.254 57.678 56.400 0.041 0.000 0.811 135 E CB -0.127 29.584 29.700 0.019 0.000 0.746 135 E HN 0.576 nan 8.360 nan 0.000 0.466 136 Q N -0.651 119.052 119.800 -0.162 0.000 2.291 136 Q HA -0.107 3.998 4.340 -0.392 0.000 0.205 136 Q C 0.867 176.671 176.000 -0.325 0.000 0.970 136 Q CA 1.065 56.691 55.803 -0.294 0.000 0.876 136 Q CB -0.001 28.466 28.738 -0.453 0.000 0.935 136 Q HN 0.446 nan 8.270 nan 0.000 0.455 137 Y N 0.206 120.494 120.300 -0.021 0.000 2.482 137 Y HA 0.189 4.504 4.550 -0.393 0.000 0.270 137 Y C 0.111 175.968 175.900 -0.071 0.000 1.152 137 Y CA -0.329 57.740 58.100 -0.052 0.000 1.292 137 Y CB 0.121 38.539 38.460 -0.071 0.000 1.070 137 Y HN -0.003 nan 8.280 nan 0.000 0.528 138 E N 0.363 120.613 120.200 0.083 0.000 2.415 138 E HA 0.229 4.343 4.350 -0.392 0.000 0.263 138 E C 1.085 177.702 176.600 0.028 0.000 0.995 138 E CA 0.785 57.222 56.400 0.062 0.000 0.915 138 E CB 0.308 30.071 29.700 0.105 0.000 0.951 138 E HN 0.512 nan 8.360 nan 0.000 0.449 139 G N 2.893 111.697 108.800 0.008 0.000 2.148 139 G HA2 -0.333 3.391 3.960 -0.392 0.000 0.254 139 G HA3 -0.333 3.391 3.960 -0.392 0.000 0.254 139 G C 0.569 175.463 174.900 -0.009 0.000 0.981 139 G CA 0.857 45.963 45.100 0.010 0.000 0.670 139 G HN 0.529 nan 8.290 nan 0.000 0.528 140 K N -0.651 119.729 120.400 -0.034 0.000 3.334 140 K HA 0.219 4.303 4.320 -0.392 0.000 0.249 140 K C 1.245 177.789 176.600 -0.094 0.000 1.231 140 K CA 0.302 56.577 56.287 -0.021 0.000 1.266 140 K CB 0.008 32.535 32.500 0.044 0.000 2.012 140 K HN 0.241 nan 8.250 nan 0.000 0.440 141 N N 1.025 119.647 118.700 -0.130 0.000 2.377 141 N HA 0.088 4.593 4.740 -0.392 0.000 0.259 141 N C -1.034 174.234 175.510 -0.403 0.000 1.332 141 N CA -0.195 52.718 53.050 -0.227 0.000 0.877 141 N CB 0.343 38.811 38.487 -0.032 0.000 1.299 141 N HN 0.058 nan 8.380 nan 0.000 0.501 142 L N 2.166 123.118 121.223 -0.451 0.000 2.280 142 L HA 0.455 4.559 4.340 -0.392 0.000 0.287 142 L C -1.082 175.448 176.870 -0.566 0.000 1.023 142 L CA -0.588 54.003 54.840 -0.415 0.000 0.819 142 L CB 0.508 42.452 42.059 -0.191 0.000 1.212 142 L HN 0.169 nan 8.230 nan 0.000 0.420 143 H N 5.314 124.225 119.070 -0.264 0.000 2.489 143 H HA 0.223 4.543 4.556 -0.393 0.000 0.343 143 H C -0.636 174.388 175.328 -0.506 0.000 1.086 143 H CA -0.264 55.643 56.048 -0.236 0.000 1.198 143 H CB 1.363 31.071 29.762 -0.090 0.000 1.490 143 H HN 0.626 nan 8.280 nan 0.000 0.504 144 Y N 0.817 121.006 120.300 -0.184 0.000 2.503 144 Y HA 0.115 4.430 4.550 -0.392 0.000 0.277 144 Y C 0.047 175.555 175.900 -0.654 0.000 1.102 144 Y CA 0.302 58.100 58.100 -0.503 0.000 1.261 144 Y CB 0.662 38.685 38.460 -0.729 0.000 1.096 144 Y HN 0.356 nan 8.280 nan 0.000 0.546 145 F N -1.278 118.748 119.950 0.127 0.000 2.563 145 F HA 0.591 4.882 4.527 -0.392 0.000 0.316 145 F C -0.649 175.094 175.800 -0.096 0.000 1.076 145 F CA -2.016 56.017 58.000 0.054 0.000 0.921 145 F CB 1.394 40.469 39.000 0.125 0.000 1.209 145 F HN -0.579 nan 8.300 nan 0.000 0.462 146 V N 2.258 122.113 119.914 -0.099 0.000 2.350 146 V HA 0.223 4.107 4.120 -0.392 0.000 0.285 146 V C -0.106 175.919 176.094 -0.114 0.000 1.014 146 V CA -0.623 61.453 62.300 -0.372 0.000 0.831 146 V CB 1.223 32.244 31.823 -1.337 0.000 1.000 146 V HN 0.860 nan 8.190 nan 0.000 0.433 147 D N 2.104 122.501 120.400 -0.003 0.000 2.389 147 D HA 0.074 4.479 4.640 -0.392 0.000 0.206 147 D C 0.135 176.456 176.300 0.034 0.000 1.055 147 D CA 0.183 54.210 54.000 0.044 0.000 0.856 147 D CB 0.904 41.733 40.800 0.049 0.000 0.957 147 D HN 0.490 nan 8.370 nan 0.000 0.509 148 D N 0.155 120.562 120.400 0.011 0.000 2.318 148 D HA 0.123 4.528 4.640 -0.392 0.000 0.233 148 D C 1.160 177.489 176.300 0.049 0.000 1.348 148 D CA -0.450 53.557 54.000 0.012 0.000 0.983 148 D CB 0.710 41.487 40.800 -0.038 0.000 1.416 148 D HN -0.113 nan 8.370 nan 0.000 0.558 149 L N 1.623 122.919 121.223 0.121 0.000 2.081 149 L HA -0.182 3.922 4.340 -0.392 0.000 0.212 149 L C 2.085 179.064 176.870 0.182 0.000 1.080 149 L CA 1.001 55.966 54.840 0.208 0.000 0.754 149 L CB -0.162 41.998 42.059 0.169 0.000 0.893 149 L HN 0.446 nan 8.230 nan 0.000 0.433 150 Q N 0.631 120.471 119.800 0.066 0.000 2.364 150 Q HA -0.172 3.932 4.340 -0.392 0.000 0.207 150 Q C 2.032 178.002 176.000 -0.051 0.000 0.970 150 Q CA 1.109 56.925 55.803 0.022 0.000 0.888 150 Q CB -0.131 28.611 28.738 0.007 0.000 0.951 150 Q HN 0.646 nan 8.270 nan 0.000 0.469 151 K N -0.848 119.448 120.400 -0.173 0.000 2.504 151 K HA -0.038 4.046 4.320 -0.392 0.000 0.195 151 K C 0.833 177.135 176.600 -0.497 0.000 1.036 151 K CA 0.659 56.736 56.287 -0.350 0.000 0.984 151 K CB -0.073 32.150 32.500 -0.463 0.000 0.788 151 K HN 0.029 nan 8.250 nan 0.000 0.488 152 F N 1.763 121.660 119.950 -0.089 0.000 2.727 152 F HA 0.315 4.606 4.527 -0.393 0.000 0.302 152 F C 0.917 176.688 175.800 -0.048 0.000 1.097 152 F CA -0.669 57.280 58.000 -0.084 0.000 1.330 152 F CB 0.088 39.018 39.000 -0.117 0.000 1.084 152 F HN -0.020 nan 8.300 nan 0.000 0.578 153 A N 0.610 123.477 122.820 0.078 0.000 2.545 153 A HA 0.380 4.464 4.320 -0.392 0.000 0.253 153 A C 1.593 179.199 177.584 0.036 0.000 1.074 153 A CA 0.758 52.827 52.037 0.053 0.000 0.760 153 A CB -0.942 18.072 19.000 0.024 0.000 1.005 153 A HN 0.948 nan 8.150 nan 0.000 0.506 154 G N 2.426 111.250 108.800 0.039 0.000 2.155 154 G HA2 -0.253 3.471 3.960 -0.392 0.000 0.257 154 G HA3 -0.253 3.471 3.960 -0.392 0.000 0.257 154 G C 0.306 175.224 174.900 0.030 0.000 0.983 154 G CA 0.791 45.907 45.100 0.026 0.000 0.676 154 G HN 0.960 nan 8.290 nan 0.000 0.528 155 R N -0.713 119.818 120.500 0.053 0.000 2.787 155 R HA 0.655 4.759 4.340 -0.392 0.000 0.271 155 R C 0.261 176.595 176.300 0.056 0.000 0.993 155 R CA -0.973 55.163 56.100 0.060 0.000 0.993 155 R CB 1.076 31.430 30.300 0.091 0.000 1.155 155 R HN 0.178 nan 8.270 nan 0.000 0.486 156 R N 1.079 121.603 120.500 0.039 0.000 2.202 156 R HA 0.292 4.397 4.340 -0.392 0.000 0.334 156 R C -0.823 175.486 176.300 0.015 0.000 1.036 156 R CA -0.352 55.757 56.100 0.016 0.000 0.878 156 R CB 1.052 31.353 30.300 0.001 0.000 1.067 156 R HN 0.212 nan 8.270 nan 0.000 0.457 157 V N 2.308 122.213 119.914 -0.015 0.000 2.495 157 V HA 0.616 4.500 4.120 -0.392 0.000 0.298 157 V C -0.114 175.934 176.094 -0.077 0.000 1.031 157 V CA -0.901 61.364 62.300 -0.058 0.000 0.871 157 V CB 1.781 33.510 31.823 -0.158 0.000 0.988 157 V HN 0.867 nan 8.190 nan 0.000 0.432 158 A N 5.768 128.537 122.820 -0.084 0.000 2.330 158 A HA 0.925 5.010 4.320 -0.392 0.000 0.327 158 A C -0.819 176.702 177.584 -0.106 0.000 1.155 158 A CA -0.545 51.443 52.037 -0.082 0.000 0.803 158 A CB 0.822 19.776 19.000 -0.077 0.000 1.208 158 A HN 0.769 nan 8.150 nan 0.000 0.477 159 I N 2.700 123.224 120.570 -0.077 0.000 2.436 159 I HA 0.311 4.245 4.170 -0.392 0.000 0.289 159 I C -0.851 175.251 176.117 -0.025 0.000 1.010 159 I CA -0.330 60.926 61.300 -0.074 0.000 1.098 159 I CB 1.778 39.756 38.000 -0.037 0.000 1.266 159 I HN 0.480 nan 8.210 nan 0.000 0.434 160 L N 5.913 127.088 121.223 -0.080 0.000 2.282 160 L HA 0.887 4.991 4.340 -0.392 0.000 0.288 160 L C 0.434 177.362 176.870 0.097 0.000 1.033 160 L CA -0.395 54.435 54.840 -0.017 0.000 0.807 160 L CB 1.339 43.251 42.059 -0.245 0.000 1.209 160 L HN 0.891 nan 8.230 nan 0.000 0.423 161 G N 1.534 110.520 108.800 0.310 0.000 2.335 161 G HA2 0.213 3.938 3.960 -0.392 0.000 0.592 161 G HA3 0.213 3.938 3.960 -0.392 0.000 0.592 161 G C -0.175 174.768 174.900 0.071 0.000 1.442 161 G CA -0.339 44.945 45.100 0.306 0.000 0.976 161 G HN 0.792 nan 8.290 nan 0.000 0.652 162 G N -0.709 107.938 108.800 -0.255 0.000 3.735 162 G HA2 0.665 4.390 3.960 -0.392 0.000 0.283 162 G HA3 0.665 4.390 3.960 -0.392 0.000 0.283 162 G C 0.691 175.488 174.900 -0.172 0.000 1.007 162 G CA 1.159 45.832 45.100 -0.711 0.000 0.821 162 G HN 1.370 nan 8.290 nan 0.000 0.505 163 G N -0.520 108.260 108.800 -0.034 0.000 2.557 163 G HA2 0.365 4.090 3.960 -0.392 0.000 0.302 163 G HA3 0.365 4.090 3.960 -0.392 0.000 0.302 163 G C 0.372 175.288 174.900 0.027 0.000 1.311 163 G CA -0.261 44.847 45.100 0.013 0.000 1.030 163 G HN -0.035 nan 8.290 nan 0.000 0.509 164 D N -0.321 120.089 120.400 0.017 0.000 2.182 164 D HA -0.110 4.295 4.640 -0.392 0.000 0.201 164 D C 2.623 178.884 176.300 -0.065 0.000 0.986 164 D CA 1.397 55.398 54.000 0.003 0.000 0.847 164 D CB 0.136 40.971 40.800 0.057 0.000 0.942 164 D HN 0.244 nan 8.370 nan 0.000 0.467 165 S N 0.810 116.486 115.700 -0.040 0.000 2.348 165 S HA -0.154 4.081 4.470 -0.392 0.000 0.221 165 S C 2.208 176.778 174.600 -0.051 0.000 1.033 165 S CA 1.225 59.360 58.200 -0.108 0.000 1.010 165 S CB -0.244 63.005 63.200 0.081 0.000 0.891 165 S HN 0.361 nan 8.310 nan 0.000 0.442 166 A N 1.135 124.006 122.820 0.084 0.000 1.883 166 A HA -0.086 3.998 4.320 -0.392 0.000 0.217 166 A C 2.366 179.988 177.584 0.062 0.000 1.186 166 A CA 1.791 53.906 52.037 0.130 0.000 0.624 166 A CB -1.011 18.064 19.000 0.125 0.000 0.822 166 A HN 0.347 nan 8.150 nan 0.000 0.444 167 V N 0.457 120.367 119.914 -0.007 0.000 2.358 167 V HA -0.224 3.661 4.120 -0.392 0.000 0.246 167 V C 2.191 178.223 176.094 -0.103 0.000 1.047 167 V CA 2.276 64.524 62.300 -0.086 0.000 1.035 167 V CB -0.859 30.876 31.823 -0.147 0.000 0.658 167 V HN 0.482 nan 8.190 nan 0.000 0.452 168 D N -0.867 119.436 120.400 -0.161 0.000 2.097 168 D HA -0.178 4.227 4.640 -0.392 0.000 0.195 168 D C 1.977 178.163 176.300 -0.189 0.000 0.989 168 D CA 1.400 55.255 54.000 -0.241 0.000 0.827 168 D CB -0.302 40.248 40.800 -0.417 0.000 0.966 168 D HN 0.608 nan 8.370 nan 0.000 0.456 169 W N 1.601 122.867 121.300 -0.056 0.000 2.358 169 W HA -0.091 4.333 4.660 -0.393 0.000 0.303 169 W C 2.614 179.062 176.519 -0.119 0.000 1.208 169 W CA 0.692 57.981 57.345 -0.094 0.000 1.274 169 W CB -0.275 29.110 29.460 -0.126 0.000 1.138 169 W HN -0.074 nan 8.180 nan 0.000 0.515 170 A N 0.534 123.417 122.820 0.105 0.000 1.883 170 A HA -0.214 3.870 4.320 -0.392 0.000 0.217 170 A C 1.927 179.507 177.584 -0.008 0.000 1.186 170 A CA 1.723 53.767 52.037 0.013 0.000 0.624 170 A CB -1.057 17.931 19.000 -0.021 0.000 0.822 170 A HN 0.328 nan 8.150 nan 0.000 0.444 171 L N -1.522 119.687 121.223 -0.024 0.000 2.109 171 L HA -0.089 4.015 4.340 -0.392 0.000 0.207 171 L C 2.811 179.680 176.870 -0.001 0.000 1.086 171 L CA 1.051 55.873 54.840 -0.030 0.000 0.760 171 L CB -0.356 41.670 42.059 -0.054 0.000 0.910 171 L HN 0.401 nan 8.230 nan 0.000 0.437 172 M N -0.725 118.891 119.600 0.027 0.000 2.229 172 M HA -0.172 4.072 4.480 -0.392 0.000 0.264 172 M C 1.980 178.324 176.300 0.075 0.000 1.063 172 M CA 1.594 56.934 55.300 0.068 0.000 1.114 172 M CB -0.008 32.678 32.600 0.143 0.000 1.387 172 M HN 0.265 nan 8.290 nan 0.000 0.420 173 L N -1.060 120.196 121.223 0.054 0.000 2.477 173 L HA -0.046 4.058 4.340 -0.392 0.000 0.220 173 L C 2.268 179.141 176.870 0.005 0.000 1.106 173 L CA 0.247 55.096 54.840 0.014 0.000 0.851 173 L CB -0.436 41.579 42.059 -0.073 0.000 0.994 173 L HN 0.322 nan 8.230 nan 0.000 0.462 174 E N 1.587 121.787 120.200 0.001 0.000 2.086 174 E HA -0.230 3.885 4.350 -0.392 0.000 0.200 174 E C -0.697 175.907 176.600 0.006 0.000 1.012 174 E CA 1.694 58.091 56.400 -0.004 0.000 0.812 174 E CB -0.553 29.140 29.700 -0.011 0.000 0.743 174 E HN 0.335 nan 8.360 nan 0.000 0.453 175 P HA 0.026 nan 4.420 nan 0.000 0.245 175 P C 1.014 178.327 177.300 0.023 0.000 1.212 175 P CA 0.791 63.900 63.100 0.015 0.000 0.774 175 P CB 0.140 31.849 31.700 0.016 0.000 0.999 176 I N -1.079 119.510 120.570 0.031 0.000 3.366 176 I HA 0.175 4.109 4.170 -0.392 0.000 0.267 176 I C 1.218 177.364 176.117 0.048 0.000 1.149 176 I CA -0.113 61.213 61.300 0.044 0.000 1.436 176 I CB -0.359 37.680 38.000 0.066 0.000 1.379 176 I HN -0.204 nan 8.210 nan 0.000 0.460 177 A N 1.147 123.995 122.820 0.046 0.000 2.366 177 A HA 0.060 4.144 4.320 -0.392 0.000 0.249 177 A C 1.385 178.985 177.584 0.027 0.000 1.084 177 A CA -0.018 52.048 52.037 0.048 0.000 0.794 177 A CB 0.365 19.380 19.000 0.025 0.000 1.034 177 A HN 0.280 nan 8.150 nan 0.000 0.491 178 K N -0.154 120.262 120.400 0.027 0.000 2.057 178 K HA -0.101 3.984 4.320 -0.392 0.000 0.207 178 K C 0.420 177.024 176.600 0.006 0.000 1.049 178 K CA 1.912 58.208 56.287 0.015 0.000 0.931 178 K CB 0.039 32.548 32.500 0.015 0.000 0.714 178 K HN 0.776 nan 8.250 nan 0.000 0.440 179 E N -0.208 119.994 120.200 0.003 0.000 2.321 179 E HA 0.236 4.350 4.350 -0.392 0.000 0.281 179 E C -1.964 174.625 176.600 -0.019 0.000 0.910 179 E CA -0.749 55.646 56.400 -0.008 0.000 0.770 179 E CB 2.142 31.837 29.700 -0.009 0.000 1.225 179 E HN -0.069 nan 8.360 nan 0.000 0.417 180 V N 2.752 122.650 119.914 -0.025 0.000 2.487 180 V HA 0.521 4.406 4.120 -0.392 0.000 0.298 180 V C -0.539 175.536 176.094 -0.032 0.000 1.028 180 V CA -0.642 61.635 62.300 -0.039 0.000 0.860 180 V CB 1.882 33.679 31.823 -0.043 0.000 0.991 180 V HN 0.647 nan 8.190 nan 0.000 0.427 181 S N 4.735 120.412 115.700 -0.037 0.000 2.513 181 S HA 0.722 4.957 4.470 -0.392 0.000 0.299 181 S C -0.636 173.958 174.600 -0.009 0.000 1.087 181 S CA -0.438 57.746 58.200 -0.026 0.000 1.012 181 S CB 1.905 65.080 63.200 -0.042 0.000 1.044 181 S HN 0.697 nan 8.310 nan 0.000 0.485 182 I N 3.082 123.671 120.570 0.032 0.000 2.433 182 I HA 0.574 4.509 4.170 -0.392 0.000 0.292 182 I C -1.843 174.359 176.117 0.140 0.000 1.001 182 I CA -1.135 60.219 61.300 0.091 0.000 1.119 182 I CB 0.863 38.939 38.000 0.127 0.000 1.289 182 I HN 0.523 nan 8.210 nan 0.000 0.438 183 I N 7.495 128.152 120.570 0.145 0.000 2.410 183 I HA 0.389 4.324 4.170 -0.392 0.000 0.286 183 I C -0.732 175.533 176.117 0.247 0.000 1.009 183 I CA -0.271 61.127 61.300 0.162 0.000 1.111 183 I CB 1.314 39.372 38.000 0.098 0.000 1.262 183 I HN 0.487 nan 8.210 nan 0.000 0.443 184 H N 4.878 123.996 119.070 0.080 0.000 2.717 184 H HA 0.494 4.814 4.556 -0.392 0.000 0.366 184 H C 0.331 175.628 175.328 -0.052 0.000 1.132 184 H CA -1.374 54.643 56.048 -0.052 0.000 1.180 184 H CB 1.628 31.161 29.762 -0.381 0.000 1.678 184 H HN 0.570 nan 8.280 nan 0.000 0.537 185 R N 2.667 122.888 120.500 -0.464 0.000 2.319 185 R HA 0.229 4.333 4.340 -0.392 0.000 0.204 185 R C 0.020 175.994 176.300 -0.544 0.000 0.954 185 R CA 0.088 55.955 56.100 -0.389 0.000 1.066 185 R CB 0.390 30.546 30.300 -0.239 0.000 0.991 185 R HN 0.312 nan 8.270 nan 0.000 0.486 186 R N -0.240 119.716 120.500 -0.908 0.000 2.668 186 R HA 0.128 4.232 4.340 -0.392 0.000 0.272 186 R C -0.500 175.558 176.300 -0.404 0.000 1.019 186 R CA -0.657 55.099 56.100 -0.573 0.000 0.894 186 R CB 1.586 31.577 30.300 -0.516 0.000 1.228 186 R HN -0.075 nan 8.270 nan 0.000 0.460 187 D N 0.973 121.274 120.400 -0.165 0.000 2.224 187 D HA -0.089 4.316 4.640 -0.392 0.000 0.205 187 D C -0.075 176.273 176.300 0.081 0.000 0.965 187 D CA 1.289 55.280 54.000 -0.016 0.000 0.852 187 D CB 0.327 41.139 40.800 0.019 0.000 0.947 187 D HN 0.104 nan 8.370 nan 0.000 0.494 188 K N 0.282 120.709 120.400 0.045 0.000 2.227 188 K HA 0.200 4.285 4.320 -0.392 0.000 0.280 188 K C -0.828 175.875 176.600 0.171 0.000 1.041 188 K CA -0.218 56.161 56.287 0.154 0.000 0.905 188 K CB 0.204 32.764 32.500 0.099 0.000 1.068 188 K HN -0.299 nan 8.250 nan 0.000 0.470 189 F N 2.912 122.965 119.950 0.172 0.000 2.371 189 F HA 0.359 4.650 4.527 -0.393 0.000 0.329 189 F C 1.676 177.478 175.800 0.003 0.000 1.107 189 F CA -0.328 57.699 58.000 0.044 0.000 1.137 189 F CB 1.248 40.231 39.000 -0.028 0.000 1.214 189 F HN 0.513 nan 8.300 nan 0.000 0.536 190 R N 1.305 121.863 120.500 0.096 0.000 2.153 190 R HA 0.136 4.240 4.340 -0.392 0.000 0.218 190 R C 0.655 176.953 176.300 -0.003 0.000 1.072 190 R CA 0.401 56.522 56.100 0.035 0.000 0.990 190 R CB -0.208 30.090 30.300 -0.003 0.000 0.889 190 R HN 0.660 nan 8.270 nan 0.000 0.452 191 A N 1.374 124.217 122.820 0.039 0.000 2.492 191 A HA -0.011 4.074 4.320 -0.392 0.000 0.236 191 A C -0.593 176.967 177.584 -0.040 0.000 1.078 191 A CA -0.093 51.933 52.037 -0.017 0.000 0.773 191 A CB -0.083 18.919 19.000 0.002 0.000 1.023 191 A HN 0.314 nan 8.150 nan 0.000 0.504 192 H N 0.355 119.442 119.070 0.027 0.000 3.064 192 H HA 0.080 4.401 4.556 -0.393 0.000 0.329 192 H C 1.565 176.920 175.328 0.045 0.000 1.020 192 H CA 1.169 57.243 56.048 0.042 0.000 1.402 192 H CB 0.553 30.338 29.762 0.039 0.000 1.379 192 H HN 0.861 nan 8.280 nan 0.000 0.594 193 E N 2.215 122.515 120.200 0.167 0.000 2.118 193 E HA -0.331 3.784 4.350 -0.392 0.000 0.195 193 E C 1.515 178.174 176.600 0.099 0.000 0.992 193 E CA 1.393 57.860 56.400 0.113 0.000 0.804 193 E CB -0.153 29.609 29.700 0.104 0.000 0.741 193 E HN 0.756 nan 8.360 nan 0.000 0.458 194 H N 0.729 119.833 119.070 0.056 0.000 2.387 194 H HA 0.006 4.327 4.556 -0.392 0.000 0.299 194 H C 1.753 177.075 175.328 -0.010 0.000 1.090 194 H CA 1.767 57.827 56.048 0.020 0.000 1.332 194 H CB 0.215 29.983 29.762 0.011 0.000 1.386 194 H HN 0.225 nan 8.280 nan 0.000 0.516 195 S N -0.290 115.493 115.700 0.137 0.000 2.383 195 S HA -0.086 4.149 4.470 -0.392 0.000 0.227 195 S C 2.479 177.006 174.600 -0.122 0.000 1.026 195 S CA 0.986 59.200 58.200 0.024 0.000 0.981 195 S CB -0.197 63.021 63.200 0.030 0.000 0.818 195 S HN 0.190 nan 8.310 nan 0.000 0.472 196 V N 1.943 121.772 119.914 -0.142 0.000 2.358 196 V HA -0.170 3.715 4.120 -0.392 0.000 0.246 196 V C 2.285 178.243 176.094 -0.226 0.000 1.047 196 V CA 1.583 63.702 62.300 -0.300 0.000 1.035 196 V CB -0.719 30.993 31.823 -0.185 0.000 0.658 196 V HN 0.463 nan 8.190 nan 0.000 0.452 197 E N 0.530 120.667 120.200 -0.105 0.000 2.049 197 E HA -0.252 3.863 4.350 -0.392 0.000 0.198 197 E C 2.139 178.661 176.600 -0.129 0.000 1.007 197 E CA 1.677 58.023 56.400 -0.089 0.000 0.809 197 E CB -0.263 29.323 29.700 -0.191 0.000 0.749 197 E HN 0.567 nan 8.360 nan 0.000 0.450 198 N N 0.695 119.285 118.700 -0.183 0.000 2.149 198 N HA -0.163 4.341 4.740 -0.392 0.000 0.188 198 N C 1.805 177.233 175.510 -0.136 0.000 1.019 198 N CA 0.661 53.630 53.050 -0.136 0.000 0.857 198 N CB -0.352 38.080 38.487 -0.091 0.000 0.997 198 N HN 0.085 nan 8.380 nan 0.000 0.426 199 L N 0.747 121.835 121.223 -0.225 0.000 2.017 199 L HA -0.148 3.957 4.340 -0.392 0.000 0.208 199 L C 1.785 178.505 176.870 -0.251 0.000 1.073 199 L CA 1.882 56.541 54.840 -0.302 0.000 0.745 199 L CB -0.709 41.026 42.059 -0.539 0.000 0.894 199 L HN 0.250 nan 8.230 nan 0.000 0.432 200 H N -1.200 117.795 119.070 -0.124 0.000 2.423 200 H HA 0.032 4.353 4.556 -0.392 0.000 0.297 200 H C 2.123 177.419 175.328 -0.053 0.000 1.075 200 H CA 0.918 56.922 56.048 -0.072 0.000 1.342 200 H CB -0.070 29.659 29.762 -0.055 0.000 1.395 200 H HN 0.520 nan 8.280 nan 0.000 0.530 201 A N 0.898 123.741 122.820 0.039 0.000 2.014 201 A HA -0.074 4.010 4.320 -0.392 0.000 0.218 201 A C 1.680 179.261 177.584 -0.005 0.000 1.163 201 A CA 0.658 52.700 52.037 0.008 0.000 0.652 201 A CB -0.361 18.626 19.000 -0.021 0.000 0.808 201 A HN 0.437 nan 8.150 nan 0.000 0.449 202 S N -0.619 115.066 115.700 -0.024 0.000 2.626 202 S HA 0.214 4.449 4.470 -0.392 0.000 0.257 202 S C 0.577 175.170 174.600 -0.011 0.000 1.288 202 S CA -0.212 57.972 58.200 -0.025 0.000 0.980 202 S CB 0.404 63.577 63.200 -0.046 0.000 0.975 202 S HN 0.220 nan 8.310 nan 0.000 0.577 203 K N 0.180 120.574 120.400 -0.011 0.000 2.417 203 K HA 0.282 4.366 4.320 -0.392 0.000 0.196 203 K C -0.092 176.503 176.600 -0.008 0.000 1.023 203 K CA -0.095 56.189 56.287 -0.005 0.000 1.122 203 K CB -0.692 31.806 32.500 -0.004 0.000 0.850 203 K HN 0.417 nan 8.250 nan 0.000 0.521 204 V N 2.978 122.881 119.914 -0.018 0.000 2.673 204 V HA -0.070 3.814 4.120 -0.392 0.000 0.303 204 V C 0.912 177.003 176.094 -0.004 0.000 1.046 204 V CA -0.201 62.087 62.300 -0.020 0.000 1.126 204 V CB 0.314 32.112 31.823 -0.042 0.000 0.934 204 V HN 0.343 nan 8.190 nan 0.000 0.487 205 N N 4.153 122.852 118.700 -0.002 0.000 2.402 205 N HA 0.171 4.675 4.740 -0.392 0.000 0.252 205 N C -0.832 174.696 175.510 0.029 0.000 1.118 205 N CA -0.455 52.600 53.050 0.008 0.000 0.945 205 N CB 0.999 39.478 38.487 -0.013 0.000 1.147 205 N HN 0.449 nan 8.380 nan 0.000 0.495 206 V N 5.703 125.660 119.914 0.073 0.000 2.406 206 V HA 0.258 4.142 4.120 -0.392 0.000 0.272 206 V C 0.378 176.558 176.094 0.144 0.000 1.043 206 V CA -0.408 61.981 62.300 0.148 0.000 0.915 206 V CB 1.156 33.116 31.823 0.229 0.000 0.988 206 V HN 0.530 nan 8.190 nan 0.000 0.466 207 L N 6.424 127.726 121.223 0.131 0.000 2.337 207 L HA 0.577 4.681 4.340 -0.392 0.000 0.269 207 L C 0.086 177.140 176.870 0.307 0.000 1.018 207 L CA -0.132 54.740 54.840 0.053 0.000 0.876 207 L CB 1.460 43.361 42.059 -0.263 0.000 1.236 207 L HN 0.811 nan 8.230 nan 0.000 0.436 208 T N -0.079 114.731 114.554 0.427 0.000 2.903 208 T HA 0.663 4.778 4.350 -0.392 0.000 0.299 208 T C -2.982 171.858 174.700 0.234 0.000 1.093 208 T CA -2.104 60.196 62.100 0.333 0.000 1.002 208 T CB 2.438 71.387 68.868 0.135 0.000 1.127 208 T HN 0.118 nan 8.240 nan 0.000 0.488 209 P HA 0.574 nan 4.420 nan 0.000 0.291 209 P C -1.538 175.548 177.300 -0.356 0.000 1.378 209 P CA -0.461 62.527 63.100 -0.187 0.000 0.853 209 P CB -0.120 31.433 31.700 -0.245 0.000 1.002 210 F N 1.995 121.898 119.950 -0.078 0.000 2.577 210 F HA 0.568 4.860 4.527 -0.393 0.000 0.318 210 F C 0.409 176.193 175.800 -0.028 0.000 1.065 210 F CA -0.913 57.065 58.000 -0.037 0.000 0.929 210 F CB 2.207 41.205 39.000 -0.002 0.000 1.237 210 F HN 0.116 nan 8.300 nan 0.000 0.468 211 V N -0.196 119.822 119.914 0.175 0.000 2.914 211 V HA 0.738 4.623 4.120 -0.392 0.000 0.314 211 V C -2.879 173.302 176.094 0.145 0.000 1.084 211 V CA -2.796 59.580 62.300 0.127 0.000 0.963 211 V CB 1.845 33.698 31.823 0.049 0.000 1.025 211 V HN 0.523 nan 8.190 nan 0.000 0.432 212 P HA 0.366 nan 4.420 nan 0.000 0.282 212 P C 0.196 177.546 177.300 0.083 0.000 1.262 212 P CA 0.065 63.226 63.100 0.102 0.000 0.773 212 P CB 1.787 33.545 31.700 0.097 0.000 0.879 213 A N 4.164 127.023 122.820 0.066 0.000 1.942 213 A HA 0.141 4.225 4.320 -0.392 0.000 0.209 213 A C 0.721 178.332 177.584 0.046 0.000 1.214 213 A CA 0.788 52.858 52.037 0.055 0.000 0.686 213 A CB -0.170 18.862 19.000 0.054 0.000 0.871 213 A HN 0.688 nan 8.150 nan 0.000 0.460 214 E N -1.529 118.693 120.200 0.035 0.000 2.416 214 E HA 0.557 4.672 4.350 -0.392 0.000 0.280 214 E C -2.084 174.522 176.600 0.010 0.000 1.055 214 E CA -0.943 55.477 56.400 0.033 0.000 0.825 214 E CB 0.654 30.376 29.700 0.036 0.000 1.312 214 E HN -0.044 nan 8.360 nan 0.000 0.452 215 L N 1.767 123.002 121.223 0.019 0.000 2.313 215 L HA 0.474 4.578 4.340 -0.392 0.000 0.283 215 L C -0.899 175.977 176.870 0.009 0.000 1.013 215 L CA -0.535 54.281 54.840 -0.040 0.000 0.816 215 L CB 1.193 43.211 42.059 -0.069 0.000 1.236 215 L HN 0.547 nan 8.230 nan 0.000 0.419 216 I N 2.600 123.149 120.570 -0.035 0.000 2.404 216 I HA 0.824 4.759 4.170 -0.392 0.000 0.293 216 I C 0.336 176.455 176.117 0.004 0.000 0.992 216 I CA -0.291 61.017 61.300 0.014 0.000 1.149 216 I CB 1.900 39.903 38.000 0.004 0.000 1.315 216 I HN 0.598 nan 8.210 nan 0.000 0.446 217 G N 4.733 113.590 108.800 0.095 0.000 2.046 217 G HA2 0.121 3.845 3.960 -0.392 0.000 0.245 217 G HA3 0.121 3.845 3.960 -0.392 0.000 0.245 217 G C 0.133 175.159 174.900 0.210 0.000 1.723 217 G CA -0.457 44.717 45.100 0.124 0.000 0.909 217 G HN 0.668 nan 8.290 nan 0.000 0.737 218 E N 1.094 121.365 120.200 0.117 0.000 2.077 218 E HA -0.133 3.981 4.350 -0.392 0.000 0.193 218 E C 0.392 177.035 176.600 0.072 0.000 0.989 218 E CA 1.647 58.093 56.400 0.078 0.000 0.800 218 E CB 0.250 29.976 29.700 0.043 0.000 0.746 218 E HN 0.419 nan 8.360 nan 0.000 0.452 219 D N 0.414 120.876 120.400 0.104 0.000 3.099 219 D HA 0.101 4.506 4.640 -0.392 0.000 0.291 219 D C 0.320 176.735 176.300 0.191 0.000 1.209 219 D CA 0.122 54.170 54.000 0.081 0.000 1.032 219 D CB 0.481 41.309 40.800 0.046 0.000 1.324 219 D HN -0.028 nan 8.370 nan 0.000 0.440 220 K N 1.040 121.551 120.400 0.185 0.000 2.156 220 K HA 0.431 4.516 4.320 -0.392 0.000 0.254 220 K C -0.242 176.407 176.600 0.082 0.000 0.950 220 K CA -0.543 55.845 56.287 0.169 0.000 0.849 220 K CB 1.707 34.245 32.500 0.065 0.000 1.100 220 K HN -0.129 nan 8.250 nan 0.000 0.434 221 I N 3.875 124.350 120.570 -0.158 0.000 2.668 221 I HA -0.084 3.851 4.170 -0.392 0.000 0.285 221 I C 0.792 176.807 176.117 -0.170 0.000 1.168 221 I CA 0.703 61.759 61.300 -0.407 0.000 1.424 221 I CB 0.630 38.289 38.000 -0.568 0.000 1.377 221 I HN 0.810 nan 8.210 nan 0.000 0.560 222 E N 3.972 124.097 120.200 -0.126 0.000 2.332 222 E HA 0.125 4.239 4.350 -0.392 0.000 0.202 222 E C -0.171 176.388 176.600 -0.068 0.000 0.877 222 E CA 0.193 56.553 56.400 -0.066 0.000 0.979 222 E CB 0.616 30.299 29.700 -0.028 0.000 0.969 222 E HN 0.619 nan 8.360 nan 0.000 0.495 223 Q N 0.623 120.375 119.800 -0.080 0.000 2.389 223 Q HA 0.506 4.611 4.340 -0.392 0.000 0.277 223 Q C -1.746 174.205 176.000 -0.082 0.000 1.082 223 Q CA -0.784 54.980 55.803 -0.066 0.000 0.810 223 Q CB 2.965 31.680 28.738 -0.038 0.000 1.374 223 Q HN -0.033 nan 8.270 nan 0.000 0.422 224 L N 2.040 123.220 121.223 -0.071 0.000 2.349 224 L HA 0.536 4.641 4.340 -0.392 0.000 0.278 224 L C -1.537 175.309 176.870 -0.040 0.000 0.996 224 L CA -0.617 54.184 54.840 -0.067 0.000 0.825 224 L CB 1.756 43.769 42.059 -0.078 0.000 1.243 224 L HN 0.448 nan 8.230 nan 0.000 0.412 225 V N 6.429 126.332 119.914 -0.018 0.000 2.407 225 V HA 0.454 4.339 4.120 -0.392 0.000 0.278 225 V C 0.202 176.312 176.094 0.027 0.000 1.037 225 V CA -0.406 61.896 62.300 0.004 0.000 0.900 225 V CB 1.228 33.061 31.823 0.016 0.000 0.983 225 V HN 0.644 nan 8.190 nan 0.000 0.459 226 L N 4.447 125.695 121.223 0.043 0.000 2.333 226 L HA 0.708 4.813 4.340 -0.392 0.000 0.269 226 L C -0.186 176.807 176.870 0.205 0.000 1.010 226 L CA -0.615 54.294 54.840 0.114 0.000 0.818 226 L CB 2.030 44.123 42.059 0.056 0.000 1.306 226 L HN 0.571 nan 8.230 nan 0.000 0.430 227 E N 0.876 121.228 120.200 0.254 0.000 2.272 227 E HA 0.264 4.378 4.350 -0.392 0.000 0.269 227 E C -1.307 175.347 176.600 0.089 0.000 0.877 227 E CA -0.727 55.785 56.400 0.186 0.000 0.755 227 E CB 2.941 32.685 29.700 0.074 0.000 1.192 227 E HN 0.472 nan 8.360 nan 0.000 0.422 228 E N 1.766 121.872 120.200 -0.157 0.000 2.383 228 E HA 0.139 4.253 4.350 -0.392 0.000 0.264 228 E C -0.737 175.644 176.600 -0.364 0.000 1.050 228 E CA -0.381 55.602 56.400 -0.695 0.000 0.896 228 E CB 0.969 30.252 29.700 -0.695 0.000 0.982 228 E HN 0.142 nan 8.360 nan 0.000 0.424 229 V N 5.313 124.995 119.914 -0.388 0.000 2.498 229 V HA 0.068 3.953 4.120 -0.392 0.000 0.279 229 V C 0.117 176.089 176.094 -0.204 0.000 1.048 229 V CA -0.242 61.919 62.300 -0.232 0.000 0.967 229 V CB 0.978 32.674 31.823 -0.212 0.000 0.988 229 V HN 0.877 nan 8.190 nan 0.000 0.473 230 K N 2.544 122.860 120.400 -0.141 0.000 3.257 230 K HA -0.159 3.926 4.320 -0.392 0.000 0.270 230 K C 0.256 176.785 176.600 -0.118 0.000 0.984 230 K CA 0.682 56.902 56.287 -0.112 0.000 0.739 230 K CB -1.297 31.142 32.500 -0.101 0.000 1.351 230 K HN 1.245 nan 8.250 nan 0.000 0.463 231 G N 0.990 109.719 108.800 -0.117 0.000 2.476 231 G HA2 0.213 3.937 3.960 -0.392 0.000 0.309 231 G HA3 0.213 3.937 3.960 -0.392 0.000 0.309 231 G C -1.602 173.248 174.900 -0.083 0.000 1.575 231 G CA -0.896 44.142 45.100 -0.105 0.000 0.913 231 G HN 0.077 nan 8.290 nan 0.000 0.623 232 D N 1.521 121.893 120.400 -0.046 0.000 2.524 232 D HA 0.355 4.760 4.640 -0.392 0.000 0.222 232 D C 0.449 176.748 176.300 -0.002 0.000 1.142 232 D CA -0.027 53.959 54.000 -0.022 0.000 0.973 232 D CB 0.558 41.349 40.800 -0.015 0.000 1.025 232 D HN 0.656 nan 8.370 nan 0.000 0.519 233 R N -0.377 120.131 120.500 0.013 0.000 2.523 233 R HA 0.448 4.553 4.340 -0.392 0.000 0.278 233 R C -0.759 175.613 176.300 0.119 0.000 1.150 233 R CA -0.905 55.230 56.100 0.058 0.000 0.987 233 R CB 1.618 31.958 30.300 0.067 0.000 1.232 233 R HN -0.202 nan 8.270 nan 0.000 0.424 234 K N 1.468 121.929 120.400 0.101 0.000 2.087 234 K HA 0.355 4.440 4.320 -0.392 0.000 0.255 234 K C -0.610 176.056 176.600 0.109 0.000 0.988 234 K CA -0.748 55.606 56.287 0.112 0.000 0.915 234 K CB 1.149 33.687 32.500 0.064 0.000 1.043 234 K HN 0.557 nan 8.250 nan 0.000 0.457 235 E N 1.320 121.568 120.200 0.079 0.000 2.314 235 E HA 0.438 4.552 4.350 -0.392 0.000 0.272 235 E C -1.646 174.938 176.600 -0.025 0.000 0.884 235 E CA -0.527 55.869 56.400 -0.006 0.000 0.753 235 E CB 1.216 30.835 29.700 -0.134 0.000 1.213 235 E HN 0.427 nan 8.360 nan 0.000 0.432 236 I N 4.107 124.655 120.570 -0.036 0.000 2.447 236 I HA 0.342 4.277 4.170 -0.392 0.000 0.287 236 I C -1.183 174.906 176.117 -0.048 0.000 1.023 236 I CA -0.951 60.329 61.300 -0.034 0.000 1.083 236 I CB 1.190 39.179 38.000 -0.018 0.000 1.245 236 I HN 0.313 nan 8.210 nan 0.000 0.434 237 L N 6.026 127.216 121.223 -0.055 0.000 2.307 237 L HA 0.395 4.500 4.340 -0.392 0.000 0.284 237 L C 0.141 176.982 176.870 -0.047 0.000 1.023 237 L CA -0.515 54.291 54.840 -0.056 0.000 0.810 237 L CB 1.143 43.161 42.059 -0.069 0.000 1.231 237 L HN 0.406 nan 8.230 nan 0.000 0.423 238 E N 4.948 125.125 120.200 -0.039 0.000 2.129 238 E HA 0.368 4.483 4.350 -0.392 0.000 0.283 238 E C -0.458 176.121 176.600 -0.034 0.000 1.080 238 E CA -0.037 56.343 56.400 -0.033 0.000 0.867 238 E CB 1.043 30.729 29.700 -0.023 0.000 1.056 238 E HN 0.536 nan 8.360 nan 0.000 0.404 239 I N -1.057 119.489 120.570 -0.041 0.000 2.892 239 I HA 0.439 4.374 4.170 -0.392 0.000 0.306 239 I C 0.028 176.131 176.117 -0.024 0.000 1.078 239 I CA -0.788 60.491 61.300 -0.035 0.000 1.032 239 I CB 2.163 40.131 38.000 -0.053 0.000 1.229 239 I HN -0.031 nan 8.210 nan 0.000 0.435 240 D N 1.337 121.739 120.400 0.003 0.000 2.380 240 D HA 0.178 4.582 4.640 -0.392 0.000 0.212 240 D C -0.414 175.920 176.300 0.058 0.000 1.021 240 D CA 0.832 54.846 54.000 0.024 0.000 0.884 240 D CB 0.585 41.410 40.800 0.041 0.000 1.001 240 D HN 0.589 nan 8.370 nan 0.000 0.506 241 D N 0.369 120.820 120.400 0.086 0.000 2.756 241 D HA 0.300 4.704 4.640 -0.392 0.000 0.226 241 D C -1.195 175.142 176.300 0.062 0.000 1.186 241 D CA -0.561 53.542 54.000 0.172 0.000 0.845 241 D CB 3.033 44.096 40.800 0.438 0.000 1.610 241 D HN -0.136 nan 8.370 nan 0.000 0.465 242 L N 2.178 123.421 121.223 0.034 0.000 2.349 242 L HA 0.524 4.629 4.340 -0.392 0.000 0.278 242 L C -1.286 175.534 176.870 -0.083 0.000 0.996 242 L CA -0.411 54.379 54.840 -0.083 0.000 0.825 242 L CB 1.283 43.237 42.059 -0.175 0.000 1.243 242 L HN 0.341 nan 8.230 nan 0.000 0.412 243 I N 5.721 126.193 120.570 -0.164 0.000 2.354 243 I HA 0.404 4.338 4.170 -0.392 0.000 0.292 243 I C -0.726 175.202 176.117 -0.315 0.000 0.989 243 I CA -0.878 60.278 61.300 -0.241 0.000 1.188 243 I CB 1.814 39.621 38.000 -0.322 0.000 1.342 243 I HN 0.233 nan 8.210 nan 0.000 0.457 244 V N 5.775 125.415 119.914 -0.457 0.000 2.328 244 V HA 0.259 4.144 4.120 -0.392 0.000 0.278 244 V C -0.121 175.767 176.094 -0.344 0.000 1.021 244 V CA -0.561 61.415 62.300 -0.541 0.000 0.838 244 V CB 0.948 32.319 31.823 -0.752 0.000 0.999 244 V HN 0.717 nan 8.190 nan 0.000 0.447 245 N N 4.126 122.689 118.700 -0.228 0.000 2.990 245 N HA 0.296 4.801 4.740 -0.392 0.000 0.288 245 N C -0.511 175.069 175.510 0.116 0.000 1.624 245 N CA -0.397 52.635 53.050 -0.029 0.000 0.961 245 N CB 0.520 39.067 38.487 0.100 0.000 1.259 245 N HN 0.576 nan 8.380 nan 0.000 0.489 246 Y N 0.848 121.133 120.300 -0.025 0.000 2.470 246 Y HA 0.308 4.622 4.550 -0.393 0.000 0.284 246 Y C 1.593 177.466 175.900 -0.045 0.000 1.188 246 Y CA -0.511 57.585 58.100 -0.008 0.000 1.269 246 Y CB -0.357 38.121 38.460 0.029 0.000 1.094 246 Y HN 0.408 nan 8.280 nan 0.000 0.518 247 G N 0.030 108.826 108.800 -0.007 0.000 2.660 247 G HA2 -0.209 3.516 3.960 -0.392 0.000 0.215 247 G HA3 -0.209 3.516 3.960 -0.392 0.000 0.215 247 G C -0.991 173.748 174.900 -0.268 0.000 1.345 247 G CA -0.907 44.124 45.100 -0.115 0.000 0.877 247 G HN 0.038 nan 8.290 nan 0.000 0.549 248 F N -0.979 119.064 119.950 0.155 0.000 2.522 248 F HA 0.713 5.005 4.527 -0.391 0.000 0.324 248 F C 0.624 176.568 175.800 0.239 0.000 1.077 248 F CA -0.682 57.442 58.000 0.206 0.000 0.944 248 F CB 2.269 41.376 39.000 0.179 0.000 1.175 248 F HN 0.489 nan 8.300 nan 0.000 0.468 249 V N 2.134 122.307 119.914 0.431 0.000 2.769 249 V HA 0.857 4.741 4.120 -0.392 0.000 0.312 249 V C -0.959 175.293 176.094 0.263 0.000 1.061 249 V CA -0.307 62.163 62.300 0.283 0.000 0.931 249 V CB 2.123 34.041 31.823 0.159 0.000 1.010 249 V HN 0.882 nan 8.190 nan 0.000 0.433 250 S N 3.607 119.367 115.700 0.100 0.000 2.564 250 S HA 0.882 5.117 4.470 -0.392 0.000 0.274 250 S C -0.762 173.797 174.600 -0.068 0.000 1.124 250 S CA -0.281 57.874 58.200 -0.075 0.000 0.869 250 S CB 1.814 64.770 63.200 -0.407 0.000 1.105 250 S HN 1.561 nan 8.310 nan 0.000 0.472 251 S N 1.022 116.669 115.700 -0.089 0.000 2.543 251 S HA 0.483 4.717 4.470 -0.392 0.000 0.274 251 S C 0.017 174.555 174.600 -0.102 0.000 1.149 251 S CA -0.729 57.424 58.200 -0.078 0.000 0.866 251 S CB 1.000 64.173 63.200 -0.045 0.000 1.111 251 S HN 0.610 nan 8.310 nan 0.000 0.457 252 L N 3.930 125.083 121.223 -0.117 0.000 2.083 252 L HA 0.199 4.304 4.340 -0.392 0.000 0.209 252 L C 2.272 179.040 176.870 -0.170 0.000 1.083 252 L CA 2.694 57.441 54.840 -0.154 0.000 0.752 252 L CB -1.446 40.509 42.059 -0.173 0.000 0.899 252 L HN 1.231 nan 8.230 nan 0.000 0.433 253 G N -0.334 108.387 108.800 -0.132 0.000 2.629 253 G HA2 -0.373 3.352 3.960 -0.392 0.000 0.313 253 G HA3 -0.373 3.352 3.960 -0.392 0.000 0.313 253 G C -1.187 173.604 174.900 -0.182 0.000 1.217 253 G CA 0.396 45.429 45.100 -0.112 0.000 0.994 253 G HN 0.286 nan 8.290 nan 0.000 0.549 254 P HA 0.103 nan 4.420 nan 0.000 0.230 254 P C 2.011 178.813 177.300 -0.830 0.000 1.158 254 P CA 1.150 64.109 63.100 -0.236 0.000 0.769 254 P CB -0.124 31.611 31.700 0.058 0.000 0.807 255 I N 0.290 120.283 120.570 -0.961 0.000 2.399 255 I HA -0.222 3.712 4.170 -0.392 0.000 0.254 255 I C 1.971 177.476 176.117 -1.019 0.000 1.146 255 I CA 1.468 61.866 61.300 -1.504 0.000 1.412 255 I CB -0.570 37.003 38.000 -0.712 0.000 1.076 255 I HN -0.025 nan 8.210 nan 0.000 0.432 256 K N 0.389 120.429 120.400 -0.601 0.000 2.487 256 K HA -0.022 4.062 4.320 -0.392 0.000 0.192 256 K C 1.073 177.505 176.600 -0.280 0.000 1.027 256 K CA 0.278 56.353 56.287 -0.353 0.000 1.054 256 K CB -0.273 32.094 32.500 -0.222 0.000 0.824 256 K HN 0.377 nan 8.250 nan 0.000 0.510 257 N N -0.202 118.259 118.700 -0.399 0.000 2.234 257 N HA 0.015 4.519 4.740 -0.392 0.000 0.227 257 N C -0.276 175.351 175.510 0.194 0.000 1.151 257 N CA -0.136 52.855 53.050 -0.099 0.000 0.865 257 N CB 0.521 38.996 38.487 -0.020 0.000 1.066 257 N HN 0.191 nan 8.380 nan 0.000 0.515 258 W N -0.176 121.150 121.300 0.043 0.000 2.846 258 W HA 0.448 4.870 4.660 -0.397 0.000 0.391 258 W C 1.200 177.757 176.519 0.064 0.000 1.011 258 W CA -0.142 57.253 57.345 0.085 0.000 1.832 258 W CB -0.444 29.106 29.460 0.150 0.000 1.151 258 W HN 0.096 nan 8.180 nan 0.000 0.582 259 G N 1.159 110.074 108.800 0.192 0.000 2.136 259 G HA2 -0.299 3.426 3.960 -0.392 0.000 0.242 259 G HA3 -0.299 3.426 3.960 -0.392 0.000 0.242 259 G C 0.042 174.971 174.900 0.049 0.000 0.989 259 G CA -0.136 45.029 45.100 0.108 0.000 0.682 259 G HN 0.154 nan 8.290 nan 0.000 0.522 260 L N 0.439 121.669 121.223 0.011 0.000 2.395 260 L HA 0.426 4.530 4.340 -0.392 0.000 0.269 260 L C 0.548 177.372 176.870 -0.077 0.000 1.133 260 L CA -0.733 54.056 54.840 -0.085 0.000 0.812 260 L CB 0.742 42.699 42.059 -0.171 0.000 1.125 260 L HN 0.132 nan 8.230 nan 0.000 0.452 261 D N 3.238 123.587 120.400 -0.085 0.000 2.352 261 D HA 0.338 4.743 4.640 -0.392 0.000 0.245 261 D C -0.675 175.579 176.300 -0.075 0.000 1.224 261 D CA 0.161 54.122 54.000 -0.065 0.000 0.879 261 D CB 0.292 41.060 40.800 -0.053 0.000 1.057 261 D HN 0.207 nan 8.370 nan 0.000 0.491 262 I N 3.022 123.549 120.570 -0.072 0.000 2.465 262 I HA 0.312 4.246 4.170 -0.392 0.000 0.291 262 I C 0.006 176.086 176.117 -0.062 0.000 1.014 262 I CA -0.811 60.442 61.300 -0.078 0.000 1.093 262 I CB 2.010 39.950 38.000 -0.101 0.000 1.267 262 I HN 0.294 nan 8.210 nan 0.000 0.431 263 E N 6.377 126.542 120.200 -0.058 0.000 2.234 263 E HA 0.277 4.391 4.350 -0.392 0.000 0.266 263 E C -0.892 175.675 176.600 -0.055 0.000 0.877 263 E CA -0.673 55.697 56.400 -0.049 0.000 0.758 263 E CB 1.046 30.723 29.700 -0.039 0.000 1.170 263 E HN 0.343 nan 8.360 nan 0.000 0.415 264 K N 3.736 124.105 120.400 -0.052 0.000 3.278 264 K HA -0.254 3.830 4.320 -0.392 0.000 0.270 264 K C -0.422 176.141 176.600 -0.062 0.000 0.955 264 K CA 0.964 57.219 56.287 -0.053 0.000 0.723 264 K CB -1.918 30.552 32.500 -0.050 0.000 1.382 264 K HN 0.923 nan 8.250 nan 0.000 0.461 265 N N -1.319 117.339 118.700 -0.069 0.000 2.714 265 N HA -0.186 4.319 4.740 -0.392 0.000 0.250 265 N C -0.859 174.600 175.510 -0.084 0.000 1.117 265 N CA 1.460 54.462 53.050 -0.080 0.000 0.719 265 N CB -0.465 37.977 38.487 -0.075 0.000 1.081 265 N HN 0.444 nan 8.380 nan 0.000 0.557 266 S N 0.186 115.838 115.700 -0.080 0.000 2.548 266 S HA 0.583 4.818 4.470 -0.392 0.000 0.286 266 S C 0.231 174.786 174.600 -0.075 0.000 1.098 266 S CA -0.635 57.519 58.200 -0.076 0.000 0.930 266 S CB 2.340 65.493 63.200 -0.077 0.000 1.070 266 S HN 0.160 nan 8.310 nan 0.000 0.480 267 I N 2.475 123.003 120.570 -0.070 0.000 2.352 267 I HA 0.208 4.142 4.170 -0.392 0.000 0.290 267 I C -0.314 175.778 176.117 -0.042 0.000 1.036 267 I CA -0.561 60.693 61.300 -0.077 0.000 1.336 267 I CB 0.827 38.769 38.000 -0.096 0.000 1.407 267 I HN 0.253 nan 8.210 nan 0.000 0.497 268 V N 7.658 127.547 119.914 -0.042 0.000 2.555 268 V HA 0.196 4.081 4.120 -0.392 0.000 0.286 268 V C 0.257 176.356 176.094 0.009 0.000 1.044 268 V CA -0.325 61.974 62.300 -0.001 0.000 1.026 268 V CB 1.188 33.005 31.823 -0.009 0.000 0.981 268 V HN 0.565 nan 8.190 nan 0.000 0.480 269 V N 2.280 122.240 119.914 0.076 0.000 2.876 269 V HA 0.652 4.537 4.120 -0.392 0.000 0.312 269 V C -0.269 175.852 176.094 0.045 0.000 1.085 269 V CA -1.316 61.018 62.300 0.058 0.000 0.945 269 V CB 1.659 33.545 31.823 0.105 0.000 1.017 269 V HN 0.765 nan 8.190 nan 0.000 0.428 270 K N 1.515 121.914 120.400 -0.002 0.000 2.132 270 K HA 0.269 4.354 4.320 -0.392 0.000 0.240 270 K C 1.464 178.034 176.600 -0.051 0.000 1.036 270 K CA 0.377 56.652 56.287 -0.020 0.000 0.888 270 K CB 0.478 32.967 32.500 -0.019 0.000 1.071 270 K HN 0.969 nan 8.250 nan 0.000 0.502 271 S N -1.004 114.653 115.700 -0.073 0.000 2.507 271 S HA -0.120 4.114 4.470 -0.392 0.000 0.235 271 S C 1.612 176.182 174.600 -0.049 0.000 0.988 271 S CA 1.318 59.447 58.200 -0.119 0.000 0.944 271 S CB -0.691 62.447 63.200 -0.104 0.000 0.762 271 S HN 0.758 nan 8.310 nan 0.000 0.526 272 T N -1.274 113.290 114.554 0.017 0.000 3.148 272 T HA 0.212 4.327 4.350 -0.392 0.000 0.253 272 T C 1.017 175.831 174.700 0.191 0.000 1.134 272 T CA 0.412 62.570 62.100 0.097 0.000 1.051 272 T CB -0.477 68.482 68.868 0.152 0.000 0.959 272 T HN 0.248 nan 8.240 nan 0.000 0.525 273 M N -0.540 119.142 119.600 0.136 0.000 2.939 273 M HA -0.143 4.102 4.480 -0.392 0.000 0.194 273 M C 0.049 176.496 176.300 0.246 0.000 0.617 273 M CA 0.564 55.987 55.300 0.205 0.000 0.734 273 M CB -2.460 30.279 32.600 0.231 0.000 2.637 273 M HN 0.647 nan 8.290 nan 0.000 0.316 274 E N 1.771 122.017 120.200 0.077 0.000 2.354 274 E HA 0.315 4.430 4.350 -0.392 0.000 0.269 274 E C 0.879 177.348 176.600 -0.218 0.000 1.036 274 E CA 0.537 56.716 56.400 -0.369 0.000 0.876 274 E CB 1.110 30.497 29.700 -0.522 0.000 1.009 274 E HN 0.381 nan 8.360 nan 0.000 0.416 275 T N 1.014 115.405 114.554 -0.272 0.000 2.753 275 T HA 0.002 4.117 4.350 -0.392 0.000 0.309 275 T C 1.273 175.873 174.700 -0.167 0.000 1.043 275 T CA -0.113 61.865 62.100 -0.204 0.000 0.964 275 T CB 0.336 69.016 68.868 -0.313 0.000 1.206 275 T HN 0.640 nan 8.240 nan 0.000 0.528 276 N N -0.178 118.445 118.700 -0.128 0.000 2.550 276 N HA -0.028 4.476 4.740 -0.392 0.000 0.186 276 N C 0.265 175.743 175.510 -0.053 0.000 1.110 276 N CA 0.359 53.361 53.050 -0.078 0.000 0.912 276 N CB -0.496 37.958 38.487 -0.055 0.000 0.968 276 N HN 0.683 nan 8.380 nan 0.000 0.448 277 I N 1.259 121.798 120.570 -0.053 0.000 2.330 277 I HA 0.113 4.048 4.170 -0.392 0.000 0.289 277 I C 0.359 176.492 176.117 0.028 0.000 1.001 277 I CA -0.789 60.546 61.300 0.058 0.000 1.193 277 I CB 1.432 39.564 38.000 0.219 0.000 1.345 277 I HN 0.033 nan 8.210 nan 0.000 0.461 278 E N 5.067 125.268 120.200 0.002 0.000 2.415 278 E HA 0.144 4.259 4.350 -0.392 0.000 0.263 278 E C 1.131 177.640 176.600 -0.152 0.000 0.995 278 E CA 0.982 57.311 56.400 -0.117 0.000 0.915 278 E CB 0.461 30.158 29.700 -0.006 0.000 0.951 278 E HN 0.907 nan 8.360 nan 0.000 0.449 279 G N 4.154 112.584 108.800 -0.617 0.000 2.176 279 G HA2 -0.310 3.415 3.960 -0.392 0.000 0.253 279 G HA3 -0.310 3.415 3.960 -0.392 0.000 0.253 279 G C -0.078 174.746 174.900 -0.128 0.000 0.979 279 G CA 0.090 44.869 45.100 -0.535 0.000 0.641 279 G HN 0.564 nan 8.290 nan 0.000 0.530 280 F N 1.069 120.768 119.950 -0.418 0.000 2.375 280 F HA 0.696 4.988 4.527 -0.392 0.000 0.361 280 F C -0.158 175.376 175.800 -0.443 0.000 1.117 280 F CA -1.500 56.272 58.000 -0.379 0.000 1.037 280 F CB 0.538 39.404 39.000 -0.224 0.000 1.192 280 F HN -0.070 nan 8.300 nan 0.000 0.452 281 F N 3.755 123.850 119.950 0.242 0.000 2.541 281 F HA 0.825 5.106 4.527 -0.410 0.000 0.331 281 F C 0.025 175.913 175.800 0.147 0.000 1.057 281 F CA -0.850 57.219 58.000 0.115 0.000 0.975 281 F CB 1.754 40.779 39.000 0.043 0.000 1.246 281 F HN 0.402 nan 8.300 nan 0.000 0.484 282 A N 0.574 123.557 122.820 0.272 0.000 2.539 282 A HA 0.971 5.056 4.320 -0.392 0.000 0.296 282 A C -1.621 176.070 177.584 0.179 0.000 1.073 282 A CA -0.383 51.767 52.037 0.189 0.000 0.700 282 A CB 1.544 20.601 19.000 0.096 0.000 1.296 282 A HN 1.306 nan 8.150 nan 0.000 0.405 283 A N 0.046 122.958 122.820 0.154 0.000 2.606 283 A HA 1.006 5.091 4.320 -0.392 0.000 0.293 283 A C 0.418 178.075 177.584 0.123 0.000 1.082 283 A CA 0.350 52.478 52.037 0.152 0.000 0.685 283 A CB 0.642 19.737 19.000 0.159 0.000 1.284 283 A HN 2.943 nan 8.150 nan 0.000 0.408 284 G N 0.727 109.596 108.800 0.115 0.000 2.584 284 G HA2 -0.098 3.627 3.960 -0.392 0.000 0.229 284 G HA3 -0.098 3.627 3.960 -0.392 0.000 0.229 284 G C 0.194 175.110 174.900 0.027 0.000 1.320 284 G CA 0.748 45.887 45.100 0.065 0.000 0.891 284 G HN 0.898 nan 8.290 nan 0.000 0.573 285 D N -0.520 119.881 120.400 0.001 0.000 2.218 285 D HA -0.022 4.383 4.640 -0.392 0.000 0.204 285 D C 2.362 178.643 176.300 -0.032 0.000 0.976 285 D CA 1.168 55.153 54.000 -0.025 0.000 0.853 285 D CB -0.039 40.745 40.800 -0.026 0.000 0.939 285 D HN 0.400 nan 8.370 nan 0.000 0.481 286 I N 0.459 121.021 120.570 -0.012 0.000 2.493 286 I HA -0.104 3.831 4.170 -0.392 0.000 0.254 286 I C 0.939 177.044 176.117 -0.020 0.000 1.160 286 I CA 0.220 61.508 61.300 -0.020 0.000 1.445 286 I CB -0.212 37.791 38.000 0.004 0.000 1.086 286 I HN 0.129 nan 8.210 nan 0.000 0.433 287 C N -0.856 118.446 119.300 0.004 0.000 2.382 287 C HA 0.737 4.962 4.460 -0.392 0.000 0.363 287 C C 0.497 175.453 174.990 -0.057 0.000 1.213 287 C CA -0.275 58.755 59.018 0.020 0.000 2.363 287 C CB 0.797 28.607 27.740 0.116 0.000 2.397 287 C HN 0.473 nan 8.230 nan 0.000 0.573 288 T N 0.885 115.414 114.554 -0.043 0.000 2.843 288 T HA 0.820 4.935 4.350 -0.392 0.000 0.302 288 T C -1.628 173.063 174.700 -0.015 0.000 1.232 288 T CA -0.265 61.725 62.100 -0.183 0.000 1.009 288 T CB 1.465 70.249 68.868 -0.140 0.000 1.254 288 T HN 1.491 nan 8.240 nan 0.000 0.504 289 Y N -0.826 119.471 120.300 -0.006 0.000 2.774 289 Y HA 0.540 5.107 4.550 0.029 0.000 0.346 289 Y C -0.693 175.206 175.900 -0.002 0.000 1.222 289 Y CA -1.319 56.779 58.100 -0.003 0.000 1.088 289 Y CB 0.502 38.964 38.460 0.004 0.000 1.354 289 Y HN 0.645 nan 8.280 nan 0.000 0.455 290 E N 0.955 121.285 120.200 0.217 0.000 2.493 290 E HA 0.366 4.481 4.350 -0.392 0.000 0.255 290 E C 1.033 177.743 176.600 0.183 0.000 0.999 290 E CA 1.636 58.112 56.400 0.128 0.000 0.934 290 E CB -0.086 29.672 29.700 0.096 0.000 0.940 290 E HN 1.250 nan 8.360 nan 0.000 0.473 291 G N 3.894 112.734 108.800 0.067 0.000 2.175 291 G HA2 -0.310 3.415 3.960 -0.392 0.000 0.244 291 G HA3 -0.310 3.415 3.960 -0.392 0.000 0.244 291 G C 0.247 175.146 174.900 -0.003 0.000 0.982 291 G CA 0.242 45.385 45.100 0.071 0.000 0.641 291 G HN 0.588 nan 8.290 nan 0.000 0.527 292 K N 1.223 121.457 120.400 -0.276 0.000 2.511 292 K HA 0.404 4.488 4.320 -0.392 0.000 0.280 292 K C 0.576 177.039 176.600 -0.228 0.000 1.008 292 K CA 0.634 56.585 56.287 -0.560 0.000 1.050 292 K CB 0.622 32.541 32.500 -0.968 0.000 0.889 292 K HN 1.160 nan 8.250 nan 0.000 0.484 293 V N 1.635 121.470 119.914 -0.133 0.000 2.555 293 V HA 0.497 4.382 4.120 -0.392 0.000 0.302 293 V C -0.600 175.452 176.094 -0.070 0.000 1.038 293 V CA -1.068 61.187 62.300 -0.075 0.000 0.887 293 V CB 1.848 33.657 31.823 -0.023 0.000 0.991 293 V HN 0.690 nan 8.190 nan 0.000 0.434 294 N N 5.179 123.839 118.700 -0.067 0.000 2.508 294 N HA 0.532 5.036 4.740 -0.392 0.000 0.253 294 N C -0.758 174.727 175.510 -0.040 0.000 1.145 294 N CA 0.258 53.276 53.050 -0.055 0.000 0.973 294 N CB 0.343 38.799 38.487 -0.053 0.000 1.305 294 N HN 0.716 nan 8.380 nan 0.000 0.506 295 L N 0.856 122.054 121.223 -0.041 0.000 2.376 295 L HA 0.478 4.582 4.340 -0.392 0.000 0.258 295 L C 1.484 178.290 176.870 -0.107 0.000 1.013 295 L CA -0.811 54.000 54.840 -0.049 0.000 0.822 295 L CB 2.025 44.069 42.059 -0.024 0.000 1.388 295 L HN 0.149 nan 8.230 nan 0.000 0.413 296 I N 0.871 121.340 120.570 -0.167 0.000 2.226 296 I HA -0.237 3.698 4.170 -0.392 0.000 0.245 296 I C 2.457 178.292 176.117 -0.470 0.000 1.100 296 I CA 1.747 62.798 61.300 -0.415 0.000 1.374 296 I CB -0.148 37.593 38.000 -0.432 0.000 1.057 296 I HN 0.839 nan 8.210 nan 0.000 0.413 297 A N -0.261 122.460 122.820 -0.164 0.000 1.933 297 A HA -0.235 3.849 4.320 -0.392 0.000 0.218 297 A C 2.486 180.111 177.584 0.069 0.000 1.175 297 A CA 2.184 54.236 52.037 0.023 0.000 0.628 297 A CB -0.783 18.264 19.000 0.080 0.000 0.814 297 A HN 0.407 nan 8.150 nan 0.000 0.444 298 S N -0.522 115.198 115.700 0.033 0.000 2.348 298 S HA -0.041 4.194 4.470 -0.392 0.000 0.221 298 S C 2.116 176.781 174.600 0.108 0.000 1.033 298 S CA 1.829 60.080 58.200 0.084 0.000 1.010 298 S CB -0.821 62.419 63.200 0.066 0.000 0.891 298 S HN 0.695 nan 8.310 nan 0.000 0.442 299 G N 0.354 109.173 108.800 0.033 0.000 2.469 299 G HA2 -0.172 3.552 3.960 -0.392 0.000 0.219 299 G HA3 -0.172 3.552 3.960 -0.392 0.000 0.219 299 G C 1.140 176.181 174.900 0.235 0.000 1.150 299 G CA 0.889 46.031 45.100 0.070 0.000 0.763 299 G HN 0.542 nan 8.290 nan 0.000 0.561 300 F N 1.687 121.710 119.950 0.122 0.000 2.365 300 F HA 0.104 4.392 4.527 -0.397 0.000 0.300 300 F C 2.695 178.634 175.800 0.232 0.000 1.090 300 F CA 0.219 58.304 58.000 0.141 0.000 1.408 300 F CB -0.776 38.169 39.000 -0.093 0.000 1.060 300 F HN 0.192 nan 8.300 nan 0.000 0.534 301 G N -0.674 108.328 108.800 0.337 0.000 2.426 301 G HA2 -0.128 3.597 3.960 -0.392 0.000 0.214 301 G HA3 -0.128 3.597 3.960 -0.392 0.000 0.214 301 G C 1.572 176.583 174.900 0.185 0.000 1.156 301 G CA 0.209 45.450 45.100 0.235 0.000 0.802 301 G HN 0.318 nan 8.290 nan 0.000 0.534 302 E N 0.652 120.970 120.200 0.196 0.000 2.106 302 E HA 0.046 4.161 4.350 -0.392 0.000 0.192 302 E C 2.864 179.546 176.600 0.137 0.000 0.984 302 E CA 0.635 57.128 56.400 0.155 0.000 0.806 302 E CB -0.112 29.700 29.700 0.187 0.000 0.750 302 E HN 0.376 nan 8.360 nan 0.000 0.458 303 A N 2.251 125.200 122.820 0.214 0.000 1.851 303 A HA -0.150 3.934 4.320 -0.392 0.000 0.216 303 A C -0.187 177.391 177.584 -0.010 0.000 1.195 303 A CA 1.612 53.754 52.037 0.175 0.000 0.622 303 A CB -1.632 17.595 19.000 0.378 0.000 0.831 303 A HN 0.189 nan 8.150 nan 0.000 0.444 304 P HA -0.090 nan 4.420 nan 0.000 0.220 304 P C 1.319 178.433 177.300 -0.310 0.000 1.148 304 P CA 1.727 64.554 63.100 -0.455 0.000 0.803 304 P CB -0.428 30.884 31.700 -0.647 0.000 0.782 305 T N 0.406 114.877 114.554 -0.138 0.000 2.708 305 T HA -0.113 4.001 4.350 -0.392 0.000 0.266 305 T C 2.092 176.721 174.700 -0.118 0.000 1.037 305 T CA 1.874 63.917 62.100 -0.096 0.000 1.146 305 T CB -0.912 67.941 68.868 -0.026 0.000 0.865 305 T HN 0.085 nan 8.240 nan 0.000 0.435 306 A N 1.003 123.763 122.820 -0.100 0.000 1.883 306 A HA -0.075 4.010 4.320 -0.392 0.000 0.217 306 A C 2.618 179.931 177.584 -0.451 0.000 1.186 306 A CA 1.579 53.492 52.037 -0.206 0.000 0.624 306 A CB -1.117 17.854 19.000 -0.049 0.000 0.822 306 A HN 0.347 nan 8.150 nan 0.000 0.444 307 V N 1.021 120.759 119.914 -0.294 0.000 2.295 307 V HA -0.258 3.627 4.120 -0.392 0.000 0.246 307 V C 2.291 178.232 176.094 -0.255 0.000 1.049 307 V CA 2.133 64.273 62.300 -0.267 0.000 1.024 307 V CB -0.906 30.821 31.823 -0.161 0.000 0.648 307 V HN 0.572 nan 8.190 nan 0.000 0.447 308 N N 0.415 118.977 118.700 -0.230 0.000 2.244 308 N HA -0.112 4.392 4.740 -0.392 0.000 0.183 308 N C 1.665 177.098 175.510 -0.128 0.000 1.016 308 N CA 1.139 54.096 53.050 -0.155 0.000 0.866 308 N CB -0.391 38.005 38.487 -0.151 0.000 0.980 308 N HN 0.541 nan 8.380 nan 0.000 0.430 309 N N 1.210 119.808 118.700 -0.170 0.000 2.216 309 N HA -0.018 4.486 4.740 -0.392 0.000 0.183 309 N C 1.720 177.158 175.510 -0.120 0.000 1.017 309 N CA 0.674 53.676 53.050 -0.079 0.000 0.861 309 N CB -0.015 38.495 38.487 0.039 0.000 0.986 309 N HN 0.176 nan 8.380 nan 0.000 0.428 310 A N 1.692 124.184 122.820 -0.546 0.000 1.908 310 A HA -0.192 3.892 4.320 -0.392 0.000 0.218 310 A C 2.231 179.820 177.584 0.010 0.000 1.181 310 A CA 1.640 53.435 52.037 -0.403 0.000 0.627 310 A CB -0.409 18.211 19.000 -0.632 0.000 0.818 310 A HN 0.150 nan 8.150 nan 0.000 0.445 311 K N 0.247 120.610 120.400 -0.062 0.000 2.026 311 K HA -0.009 4.075 4.320 -0.392 0.000 0.208 311 K C 1.965 178.581 176.600 0.027 0.000 1.048 311 K CA 1.788 58.066 56.287 -0.015 0.000 0.929 311 K CB -0.631 31.837 32.500 -0.052 0.000 0.713 311 K HN 0.319 nan 8.250 nan 0.000 0.439 312 A N -0.467 122.377 122.820 0.040 0.000 1.972 312 A HA -0.145 3.939 4.320 -0.392 0.000 0.219 312 A C 2.177 179.830 177.584 0.115 0.000 1.169 312 A CA 1.538 53.611 52.037 0.060 0.000 0.635 312 A CB -0.905 18.131 19.000 0.059 0.000 0.810 312 A HN 0.587 nan 8.150 nan 0.000 0.446 313 Y N -0.084 120.262 120.300 0.077 0.000 2.200 313 Y HA -0.136 4.181 4.550 -0.389 0.000 0.290 313 Y C 2.198 178.154 175.900 0.092 0.000 1.137 313 Y CA 2.105 60.280 58.100 0.125 0.000 1.163 313 Y CB -0.290 38.322 38.460 0.252 0.000 0.988 313 Y HN 0.257 nan 8.280 nan 0.000 0.518 314 M N -0.573 119.009 119.600 -0.030 0.000 2.156 314 M HA -0.078 4.166 4.480 -0.392 0.000 0.264 314 M C -0.079 176.149 176.300 -0.121 0.000 1.067 314 M CA 1.425 56.646 55.300 -0.132 0.000 1.131 314 M CB 0.028 32.645 32.600 0.028 0.000 1.368 314 M HN 0.105 nan 8.290 nan 0.000 0.416 315 D N 0.217 120.579 120.400 -0.063 0.000 2.454 315 D HA 0.203 4.608 4.640 -0.392 0.000 0.247 315 D C -2.019 174.256 176.300 -0.041 0.000 1.129 315 D CA -2.176 51.791 54.000 -0.054 0.000 0.877 315 D CB 1.375 42.151 40.800 -0.040 0.000 1.082 315 D HN -0.059 nan 8.370 nan 0.000 0.537 316 P HA -0.083 nan 4.420 nan 0.000 0.228 316 P C 0.561 177.849 177.300 -0.020 0.000 1.151 316 P CA 0.667 63.750 63.100 -0.029 0.000 0.770 316 P CB 0.437 32.115 31.700 -0.035 0.000 0.786 317 K N -0.584 119.800 120.400 -0.026 0.000 2.400 317 K HA 0.234 4.319 4.320 -0.392 0.000 0.194 317 K C 1.065 177.652 176.600 -0.022 0.000 1.033 317 K CA -0.064 56.209 56.287 -0.023 0.000 1.021 317 K CB 0.158 32.642 32.500 -0.027 0.000 0.808 317 K HN 0.056 nan 8.250 nan 0.000 0.505 318 A N 1.910 124.716 122.820 -0.022 0.000 2.331 318 A HA 0.298 4.383 4.320 -0.392 0.000 0.283 318 A C -0.296 177.279 177.584 -0.014 0.000 1.142 318 A CA -0.513 51.511 52.037 -0.023 0.000 0.812 318 A CB 0.372 19.356 19.000 -0.026 0.000 1.074 318 A HN 0.161 nan 8.150 nan 0.000 0.497 319 R N 1.859 122.348 120.500 -0.018 0.000 2.490 319 R HA 0.273 4.378 4.340 -0.392 0.000 0.278 319 R C 0.819 177.112 176.300 -0.012 0.000 1.069 319 R CA -0.651 55.442 56.100 -0.013 0.000 1.080 319 R CB 0.979 31.268 30.300 -0.018 0.000 1.030 319 R HN 0.511 nan 8.270 nan 0.000 0.491 320 V N 1.203 121.114 119.914 -0.006 0.000 2.343 320 V HA -0.212 3.673 4.120 -0.392 0.000 0.247 320 V C 1.055 177.137 176.094 -0.020 0.000 1.051 320 V CA 1.554 63.847 62.300 -0.012 0.000 1.036 320 V CB -0.424 31.398 31.823 -0.002 0.000 0.654 320 V HN 0.678 nan 8.190 nan 0.000 0.451 321 Q N 2.071 121.863 119.800 -0.013 0.000 2.271 321 Q HA 0.161 4.266 4.340 -0.392 0.000 0.273 321 Q C -2.268 173.727 176.000 -0.008 0.000 1.051 321 Q CA -1.564 54.233 55.803 -0.009 0.000 0.901 321 Q CB 0.683 29.416 28.738 -0.008 0.000 1.174 321 Q HN 0.332 nan 8.270 nan 0.000 0.385 322 P HA 0.107 nan 4.420 nan 0.000 0.276 322 P C -0.584 176.715 177.300 -0.001 0.000 1.252 322 P CA -0.345 62.781 63.100 0.043 0.000 0.802 322 P CB 0.777 32.580 31.700 0.172 0.000 1.035 323 L N 0.856 122.062 121.223 -0.027 0.000 2.472 323 L HA 0.136 4.240 4.340 -0.392 0.000 0.260 323 L C 1.122 177.995 176.870 0.005 0.000 1.209 323 L CA -0.397 54.390 54.840 -0.089 0.000 0.817 323 L CB -0.404 41.614 42.059 -0.069 0.000 1.106 323 L HN 0.424 nan 8.230 nan 0.000 0.479 324 H N -0.327 118.782 119.070 0.065 0.000 2.929 324 H HA -0.039 4.281 4.556 -0.394 0.000 0.317 324 H C 1.138 176.533 175.328 0.111 0.000 1.031 324 H CA 0.151 56.254 56.048 0.092 0.000 1.466 324 H CB 0.889 30.696 29.762 0.075 0.000 1.482 324 H HN 0.685 nan 8.280 nan 0.000 0.561 325 S N 1.707 117.586 115.700 0.298 0.000 2.399 325 S HA -0.212 4.023 4.470 -0.392 0.000 0.231 325 S C 2.139 176.934 174.600 0.326 0.000 1.022 325 S CA 1.337 59.735 58.200 0.330 0.000 0.983 325 S CB -0.566 62.868 63.200 0.389 0.000 0.803 325 S HN 0.834 nan 8.310 nan 0.000 0.480 326 T N 0.530 115.223 114.554 0.230 0.000 2.897 326 T HA -0.089 4.025 4.350 -0.392 0.000 0.271 326 T C 1.961 176.756 174.700 0.157 0.000 1.084 326 T CA 1.558 63.754 62.100 0.160 0.000 1.123 326 T CB -0.790 68.122 68.868 0.073 0.000 0.865 326 T HN 0.706 nan 8.240 nan 0.000 0.496 327 S N 0.410 116.210 115.700 0.168 0.000 2.497 327 S HA 0.302 4.537 4.470 -0.392 0.000 0.218 327 S C 1.921 176.570 174.600 0.083 0.000 1.023 327 S CA -0.344 57.928 58.200 0.119 0.000 0.913 327 S CB -0.569 62.698 63.200 0.113 0.000 0.800 327 S HN 0.425 nan 8.310 nan 0.000 0.505 328 L N 0.031 121.295 121.223 0.069 0.000 2.056 328 L HA 0.141 4.246 4.340 -0.392 0.000 0.207 328 L C 0.753 177.497 176.870 -0.210 0.000 1.078 328 L CA 1.025 55.802 54.840 -0.105 0.000 0.749 328 L CB -0.351 41.580 42.059 -0.213 0.000 0.901 328 L HN 0.257 nan 8.230 nan 0.000 0.433 329 F N 0.000 119.980 119.950 0.051 0.000 2.286 329 F HA 0.000 4.290 4.527 -0.394 0.000 0.279 329 F CA 0.000 58.018 58.000 0.030 0.000 1.383 329 F CB 0.000 39.017 39.000 0.027 0.000 1.145 329 F HN 0.000 nan 8.300 nan 0.000 0.574