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 3p7q_1_E DATA FIRST_RESID 1 DATA SEQUENCE ITGTSTVGVG RGVLGDQKNI NTTYSTYYYL QDNTRGDGIF TYDAKYRTTL DATA SEQUENCE PGSLWADADN QFFASYDAPA VDAHYYAGVT YDYYKNVHNR LSYDGNNAAI DATA SEQUENCE RSSVHYSQGY NNAFWNGSEM VYGDGDGQTF IPLSGGIDVV AHELTHAVTD DATA SEQUENCE YTAGLIYQNE SGAINEAISD IFGTLVEFYA NKNPDWEIGE DVYTPGISGD DATA SEQUENCE SLRSMSDPAK YGDPDHYSKR YTGTQDNGGV HINSGIINKA AYLISQGGTH DATA SEQUENCE YGVSVVGIGR DKLGKIFYRA LTQYLTPTSN FSQLRAAAVQ SATDLYGSTS DATA SEQUENCE QEVASVKQAF DAVGVK 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.100 176.117 -0.029 0.000 1.063 1 I CA 0.000 61.246 61.300 -0.090 0.000 1.566 1 I CB 0.000 37.797 38.000 -0.337 0.000 1.214 2 T N 4.110 118.644 114.554 -0.033 0.000 2.780 2 T HA 0.742 5.092 4.350 -0.000 0.000 0.294 2 T C 0.051 174.743 174.700 -0.013 0.000 0.949 2 T CA 0.224 62.320 62.100 -0.007 0.000 1.074 2 T CB 1.166 70.031 68.868 -0.004 0.000 0.910 2 T HN 0.919 nan 8.240 nan 0.000 0.501 3 G N 1.981 110.789 108.800 0.013 0.000 2.340 3 G HA2 0.512 4.472 3.960 -0.000 0.000 0.299 3 G HA3 0.512 4.472 3.960 -0.000 0.000 0.299 3 G C -0.891 174.051 174.900 0.071 0.000 1.291 3 G CA -0.901 44.219 45.100 0.032 0.000 0.841 3 G HN 0.680 nan 8.290 nan 0.000 0.500 4 T N 0.095 114.723 114.554 0.123 0.000 2.882 4 T HA 0.584 4.934 4.350 -0.000 0.000 0.287 4 T C 0.438 175.219 174.700 0.135 0.000 0.992 4 T CA -0.343 61.829 62.100 0.120 0.000 1.076 4 T CB 1.456 70.406 68.868 0.135 0.000 0.961 4 T HN 0.563 nan 8.240 nan 0.000 0.490 5 S N 2.683 118.439 115.700 0.092 0.000 2.516 5 S HA 0.443 4.913 4.470 -0.000 0.000 0.282 5 S C 0.885 175.551 174.600 0.110 0.000 1.286 5 S CA -0.753 57.498 58.200 0.086 0.000 1.066 5 S CB 0.055 63.280 63.200 0.040 0.000 0.884 5 S HN 0.957 nan 8.310 nan 0.000 0.491 6 T N -0.814 113.829 114.554 0.148 0.000 2.858 6 T HA 0.747 5.097 4.350 -0.000 0.000 0.285 6 T C -0.774 173.997 174.700 0.119 0.000 1.052 6 T CA -0.858 61.339 62.100 0.162 0.000 1.009 6 T CB 1.070 70.119 68.868 0.301 0.000 1.241 6 T HN 0.251 nan 8.240 nan 0.000 0.542 7 V N 0.876 120.843 119.914 0.089 0.000 2.482 7 V HA 0.727 4.847 4.120 -0.000 0.000 0.295 7 V C 0.714 176.828 176.094 0.033 0.000 1.026 7 V CA -0.516 61.814 62.300 0.051 0.000 0.856 7 V CB 1.045 32.886 31.823 0.031 0.000 1.001 7 V HN 1.301 nan 8.190 nan 0.000 0.424 8 G N 2.339 111.161 108.800 0.037 0.000 2.531 8 G HA2 0.716 4.676 3.960 -0.000 0.000 0.313 8 G HA3 0.716 4.676 3.960 -0.000 0.000 0.313 8 G C -1.147 173.757 174.900 0.006 0.000 1.238 8 G CA -0.711 44.426 45.100 0.061 0.000 0.994 8 G HN 0.771 nan 8.290 nan 0.000 0.493 9 V N -0.842 119.077 119.914 0.009 0.000 2.888 9 V HA 0.944 5.064 4.120 -0.000 0.000 0.309 9 V C 0.093 175.938 176.094 -0.415 0.000 1.114 9 V CA 0.586 62.815 62.300 -0.117 0.000 0.940 9 V CB 1.749 33.574 31.823 0.003 0.000 1.021 9 V HN 1.617 nan 8.190 nan 0.000 0.426 10 G N 4.765 113.211 108.800 -0.590 0.000 2.619 10 G HA2 0.593 4.552 3.960 -0.000 0.000 0.305 10 G HA3 0.593 4.552 3.960 -0.000 0.000 0.305 10 G C -1.741 172.864 174.900 -0.491 0.000 1.330 10 G CA -0.990 43.531 45.100 -0.965 0.000 0.789 10 G HN 0.764 nan 8.290 nan 0.000 0.487 11 R N -0.680 119.666 120.500 -0.256 0.000 2.514 11 R HA 0.591 4.931 4.340 -0.000 0.000 0.301 11 R C 0.635 176.870 176.300 -0.108 0.000 0.962 11 R CA -0.158 55.918 56.100 -0.040 0.000 0.882 11 R CB 1.847 32.239 30.300 0.155 0.000 1.143 11 R HN 0.736 nan 8.270 nan 0.000 0.452 12 G N 0.397 109.114 108.800 -0.139 0.000 2.563 12 G HA2 0.136 4.096 3.960 -0.000 0.000 0.283 12 G HA3 0.136 4.096 3.960 -0.000 0.000 0.283 12 G C 1.024 175.893 174.900 -0.052 0.000 1.309 12 G CA -0.637 44.376 45.100 -0.145 0.000 1.022 12 G HN 0.380 nan 8.290 nan 0.000 0.501 13 V N -0.044 119.848 119.914 -0.036 0.000 2.380 13 V HA -0.162 3.958 4.120 -0.000 0.000 0.251 13 V C 2.423 178.537 176.094 0.033 0.000 1.063 13 V CA 1.518 63.824 62.300 0.011 0.000 1.055 13 V CB -0.583 31.253 31.823 0.021 0.000 0.657 13 V HN 0.462 nan 8.190 nan 0.000 0.455 14 L N 0.075 121.317 121.223 0.031 0.000 2.629 14 L HA 0.356 4.696 4.340 -0.000 0.000 0.230 14 L C 1.587 178.473 176.870 0.026 0.000 1.151 14 L CA 0.711 55.571 54.840 0.033 0.000 0.924 14 L CB -0.446 41.636 42.059 0.037 0.000 1.137 14 L HN 0.540 nan 8.230 nan 0.000 0.457 15 G N 0.708 109.523 108.800 0.025 0.000 2.141 15 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.242 15 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.242 15 G C -0.123 174.793 174.900 0.026 0.000 0.982 15 G CA 0.202 45.323 45.100 0.036 0.000 0.662 15 G HN 0.541 nan 8.290 nan 0.000 0.527 16 D N 0.133 120.531 120.400 -0.004 0.000 2.225 16 D HA 0.435 5.075 4.640 -0.000 0.000 0.248 16 D C 0.191 176.459 176.300 -0.052 0.000 1.096 16 D CA -0.469 53.514 54.000 -0.027 0.000 0.863 16 D CB 1.259 42.029 40.800 -0.050 0.000 1.156 16 D HN 0.410 nan 8.370 nan 0.000 0.450 17 Q N 1.426 121.216 119.800 -0.016 0.000 2.261 17 Q HA 0.261 4.601 4.340 -0.000 0.000 0.252 17 Q C -0.528 175.406 176.000 -0.109 0.000 0.915 17 Q CA -0.549 55.256 55.803 0.003 0.000 0.915 17 Q CB 0.731 29.540 28.738 0.119 0.000 1.204 17 Q HN 0.571 nan 8.270 nan 0.000 0.421 18 K N 2.221 122.512 120.400 -0.181 0.000 2.556 18 K HA 0.420 4.740 4.320 -0.000 0.000 0.274 18 K C -1.256 175.245 176.600 -0.166 0.000 0.966 18 K CA -0.980 55.157 56.287 -0.250 0.000 0.865 18 K CB 0.923 33.044 32.500 -0.631 0.000 1.444 18 K HN 0.433 nan 8.250 nan 0.000 0.433 19 N N 1.621 120.286 118.700 -0.058 0.000 2.524 19 N HA 0.426 5.166 4.740 -0.000 0.000 0.283 19 N C -0.173 175.362 175.510 0.041 0.000 1.142 19 N CA -0.434 52.610 53.050 -0.010 0.000 0.984 19 N CB 0.874 39.379 38.487 0.029 0.000 1.155 19 N HN 0.572 nan 8.380 nan 0.000 0.467 20 I N -1.483 119.073 120.570 -0.023 0.000 2.647 20 I HA 0.481 4.651 4.170 -0.000 0.000 0.295 20 I C -0.742 175.373 176.117 -0.003 0.000 1.078 20 I CA -0.914 60.381 61.300 -0.008 0.000 1.048 20 I CB 1.649 39.564 38.000 -0.142 0.000 1.239 20 I HN 0.219 nan 8.210 nan 0.000 0.421 21 N N 3.415 122.136 118.700 0.034 0.000 2.430 21 N HA 0.481 5.221 4.740 -0.000 0.000 0.265 21 N C -0.007 175.562 175.510 0.099 0.000 1.100 21 N CA -0.029 53.044 53.050 0.038 0.000 0.961 21 N CB 1.257 39.729 38.487 -0.025 0.000 1.075 21 N HN 0.817 nan 8.380 nan 0.000 0.478 22 T N -1.382 113.229 114.554 0.096 0.000 2.883 22 T HA 0.625 4.975 4.350 -0.000 0.000 0.284 22 T C -0.334 174.480 174.700 0.189 0.000 1.041 22 T CA -0.769 61.417 62.100 0.144 0.000 1.007 22 T CB 1.704 70.713 68.868 0.237 0.000 1.220 22 T HN 0.172 nan 8.240 nan 0.000 0.552 23 T N 1.179 115.888 114.554 0.259 0.000 2.921 23 T HA 0.472 4.822 4.350 -0.000 0.000 0.297 23 T C -2.022 172.872 174.700 0.323 0.000 1.013 23 T CA -0.481 61.760 62.100 0.235 0.000 0.990 23 T CB 1.039 69.988 68.868 0.134 0.000 1.023 23 T HN 0.641 nan 8.240 nan 0.000 0.447 24 Y N 2.393 122.757 120.300 0.107 0.000 2.331 24 Y HA 0.617 5.167 4.550 -0.000 0.000 0.338 24 Y C -0.095 175.799 175.900 -0.010 0.000 0.976 24 Y CA -0.557 57.505 58.100 -0.063 0.000 1.137 24 Y CB 1.239 39.575 38.460 -0.207 0.000 1.172 24 Y HN 0.564 nan 8.280 nan 0.000 0.478 25 S N 4.819 120.079 115.700 -0.733 0.000 2.387 25 S HA 0.370 4.840 4.470 -0.000 0.000 0.211 25 S C 0.095 174.361 174.600 -0.557 0.000 1.055 25 S CA 0.304 58.142 58.200 -0.604 0.000 1.133 25 S CB -0.192 62.916 63.200 -0.152 0.000 1.235 25 S HN 1.032 nan 8.310 nan 0.000 0.425 26 T N 2.129 116.115 114.554 -0.947 0.000 12.892 26 T HA -0.266 4.084 4.350 -0.000 0.000 0.418 26 T C 0.017 174.382 174.700 -0.558 0.000 1.450 26 T CA 2.110 63.890 62.100 -0.534 0.000 2.382 26 T CB -1.548 67.181 68.868 -0.231 0.000 2.816 26 T HN 0.671 nan 8.240 nan 0.000 0.702 27 Y N -0.353 119.708 120.300 -0.399 0.000 2.602 27 Y HA 0.620 5.170 4.550 -0.000 0.000 0.330 27 Y C -0.141 175.493 175.900 -0.444 0.000 1.114 27 Y CA -1.223 56.653 58.100 -0.373 0.000 1.182 27 Y CB 0.900 39.032 38.460 -0.546 0.000 1.305 27 Y HN 0.216 nan 8.280 nan 0.000 0.502 28 Y N 0.872 121.232 120.300 0.100 0.000 2.367 28 Y HA 0.339 4.888 4.550 -0.000 0.000 0.342 28 Y C -0.975 174.965 175.900 0.067 0.000 0.979 28 Y CA -0.688 57.531 58.100 0.198 0.000 1.161 28 Y CB 0.252 38.882 38.460 0.283 0.000 1.155 28 Y HN 0.386 nan 8.280 nan 0.000 0.503 29 Y N 2.326 122.827 120.300 0.334 0.000 2.419 29 Y HA 0.377 4.927 4.550 -0.000 0.000 0.328 29 Y C 0.046 176.022 175.900 0.127 0.000 1.162 29 Y CA -1.128 57.109 58.100 0.228 0.000 1.174 29 Y CB 1.072 39.597 38.460 0.107 0.000 1.228 29 Y HN 0.406 nan 8.280 nan 0.000 0.473 30 L N 3.465 124.789 121.223 0.169 0.000 2.415 30 L HA 0.176 4.516 4.340 -0.000 0.000 0.269 30 L C -0.319 176.438 176.870 -0.187 0.000 1.244 30 L CA 0.334 54.973 54.840 -0.335 0.000 1.113 30 L CB -0.403 41.271 42.059 -0.642 0.000 1.352 30 L HN 0.559 nan 8.230 nan 0.000 0.433 31 Q N 1.946 121.713 119.800 -0.055 0.000 2.295 31 Q HA 0.177 4.517 4.340 -0.000 0.000 0.259 31 Q C -1.483 174.455 176.000 -0.104 0.000 0.966 31 Q CA -0.689 55.014 55.803 -0.168 0.000 0.763 31 Q CB 2.112 30.733 28.738 -0.196 0.000 1.283 31 Q HN 0.284 nan 8.270 nan 0.000 0.445 32 D N 3.092 123.395 120.400 -0.160 0.000 2.412 32 D HA 0.197 4.837 4.640 -0.000 0.000 0.224 32 D C -0.233 175.913 176.300 -0.257 0.000 1.093 32 D CA -0.197 53.704 54.000 -0.165 0.000 0.850 32 D CB 0.837 41.466 40.800 -0.285 0.000 1.046 32 D HN 0.674 nan 8.370 nan 0.000 0.507 33 N N 1.138 119.736 118.700 -0.170 0.000 2.461 33 N HA -0.061 4.679 4.740 -0.000 0.000 0.188 33 N C 1.377 176.809 175.510 -0.131 0.000 1.134 33 N CA 0.543 53.507 53.050 -0.144 0.000 0.878 33 N CB 0.423 38.864 38.487 -0.076 0.000 0.972 33 N HN 0.449 nan 8.380 nan 0.000 0.456 34 T N -2.022 112.441 114.554 -0.151 0.000 3.100 34 T HA 0.150 4.500 4.350 -0.000 0.000 0.253 34 T C 0.648 175.225 174.700 -0.204 0.000 1.118 34 T CA 0.074 62.092 62.100 -0.137 0.000 1.058 34 T CB 0.143 68.945 68.868 -0.110 0.000 0.953 34 T HN -0.004 nan 8.240 nan 0.000 0.515 35 R N 0.898 121.196 120.500 -0.337 0.000 2.409 35 R HA 0.563 4.902 4.340 -0.000 0.000 0.313 35 R C 1.087 177.069 176.300 -0.529 0.000 0.953 35 R CA -0.185 55.527 56.100 -0.648 0.000 0.849 35 R CB 1.442 31.079 30.300 -1.105 0.000 1.171 35 R HN 0.329 nan 8.270 nan 0.000 0.458 36 G N 2.694 111.333 108.800 -0.268 0.000 2.614 36 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.303 36 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.303 36 G C 0.011 174.888 174.900 -0.038 0.000 1.270 36 G CA 0.399 45.471 45.100 -0.047 0.000 0.988 36 G HN 0.664 nan 8.290 nan 0.000 0.551 37 D N 3.006 123.416 120.400 0.018 0.000 2.370 37 D HA 0.457 5.096 4.640 -0.000 0.000 0.230 37 D C 1.107 177.510 176.300 0.172 0.000 1.143 37 D CA 1.545 55.592 54.000 0.077 0.000 0.834 37 D CB -0.252 40.602 40.800 0.090 0.000 0.944 37 D HN 1.621 nan 8.370 nan 0.000 0.504 38 G N 0.619 109.433 108.800 0.023 0.000 2.640 38 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.686 38 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.686 38 G C -0.952 173.896 174.900 -0.087 0.000 1.229 38 G CA -1.002 44.008 45.100 -0.149 0.000 0.796 38 G HN 0.130 nan 8.290 nan 0.000 0.654 39 I N 0.732 121.108 120.570 -0.323 0.000 2.406 39 I HA 0.617 4.787 4.170 -0.000 0.000 0.290 39 I C -0.688 175.338 176.117 -0.152 0.000 0.999 39 I CA -0.708 60.532 61.300 -0.100 0.000 1.124 39 I CB 1.566 39.428 38.000 -0.231 0.000 1.289 39 I HN 0.323 nan 8.210 nan 0.000 0.441 40 F N 3.115 123.184 119.950 0.198 0.000 2.518 40 F HA 0.496 5.023 4.527 -0.000 0.000 0.323 40 F C 0.155 176.074 175.800 0.199 0.000 1.129 40 F CA -0.658 57.434 58.000 0.153 0.000 0.920 40 F CB 2.216 41.283 39.000 0.111 0.000 1.160 40 F HN 0.211 nan 8.300 nan 0.000 0.440 41 T N 2.663 117.345 114.554 0.213 0.000 2.829 41 T HA 0.603 4.953 4.350 -0.000 0.000 0.280 41 T C -1.287 173.493 174.700 0.133 0.000 0.999 41 T CA -0.666 61.576 62.100 0.237 0.000 0.983 41 T CB 0.937 69.877 68.868 0.119 0.000 0.968 41 T HN 0.269 nan 8.240 nan 0.000 0.446 42 Y N 0.584 121.072 120.300 0.314 0.000 2.562 42 Y HA 0.511 5.061 4.550 -0.000 0.000 0.343 42 Y C 0.039 176.187 175.900 0.413 0.000 1.025 42 Y CA -1.368 56.931 58.100 0.331 0.000 1.082 42 Y CB 1.295 39.880 38.460 0.210 0.000 1.264 42 Y HN 0.465 nan 8.280 nan 0.000 0.478 43 D N 0.695 121.404 120.400 0.514 0.000 2.329 43 D HA 0.429 5.069 4.640 -0.000 0.000 0.232 43 D C 0.248 176.700 176.300 0.252 0.000 1.088 43 D CA -0.117 54.113 54.000 0.384 0.000 0.835 43 D CB 1.707 42.520 40.800 0.022 0.000 1.078 43 D HN 0.688 nan 8.370 nan 0.000 0.495 44 A N 3.908 126.884 122.820 0.259 0.000 2.208 44 A HA 0.022 4.342 4.320 -0.000 0.000 0.209 44 A C 0.925 178.567 177.584 0.097 0.000 1.161 44 A CA 0.256 52.402 52.037 0.182 0.000 0.782 44 A CB -0.354 18.791 19.000 0.242 0.000 0.816 44 A HN 0.761 nan 8.150 nan 0.000 0.477 45 K N -2.383 118.042 120.400 0.042 0.000 3.071 45 K HA -0.275 4.045 4.320 -0.000 0.000 0.265 45 K C -0.465 176.056 176.600 -0.132 0.000 1.060 45 K CA 0.649 56.851 56.287 -0.142 0.000 0.767 45 K CB -2.312 30.142 32.500 -0.077 0.000 1.241 45 K HN 0.591 nan 8.250 nan 0.000 0.486 46 Y N -3.392 116.997 120.300 0.149 0.000 4.798 46 Y HA -0.361 4.188 4.550 -0.001 0.000 0.237 46 Y C 0.827 176.709 175.900 -0.029 0.000 1.017 46 Y CA 1.163 59.308 58.100 0.075 0.000 2.010 46 Y CB -1.591 36.911 38.460 0.069 0.000 1.582 46 Y HN 0.293 nan 8.280 nan 0.000 0.621 47 R N -0.158 120.375 120.500 0.055 0.000 2.843 47 R HA 0.705 5.045 4.340 -0.000 0.000 0.232 47 R C 1.365 177.539 176.300 -0.210 0.000 1.305 47 R CA 0.250 56.319 56.100 -0.052 0.000 1.096 47 R CB 0.267 30.560 30.300 -0.011 0.000 1.455 47 R HN 0.204 nan 8.270 nan 0.000 0.520 48 T N -4.016 110.408 114.554 -0.217 0.000 3.091 48 T HA 0.053 4.403 4.350 -0.000 0.000 0.277 48 T C 0.391 175.119 174.700 0.048 0.000 0.996 48 T CA -0.415 61.528 62.100 -0.263 0.000 0.897 48 T CB -0.132 68.530 68.868 -0.344 0.000 1.109 48 T HN 0.588 nan 8.240 nan 0.000 0.534 49 T N 1.822 116.388 114.554 0.020 0.000 2.794 49 T HA 0.658 5.008 4.350 -0.000 0.000 0.296 49 T C -0.172 174.554 174.700 0.045 0.000 0.949 49 T CA -0.692 61.426 62.100 0.031 0.000 1.101 49 T CB 0.631 69.504 68.868 0.008 0.000 0.905 49 T HN 0.305 nan 8.240 nan 0.000 0.516 50 L N 4.793 126.027 121.223 0.017 0.000 2.342 50 L HA 0.463 4.803 4.340 -0.000 0.000 0.271 50 L C -0.856 175.943 176.870 -0.118 0.000 1.008 50 L CA -2.261 52.553 54.840 -0.044 0.000 0.818 50 L CB 2.123 44.140 42.059 -0.070 0.000 1.296 50 L HN 0.530 nan 8.230 nan 0.000 0.427 51 P HA 0.149 nan 4.420 nan 0.000 0.240 51 P C 0.566 177.790 177.300 -0.126 0.000 1.190 51 P CA 0.656 63.552 63.100 -0.340 0.000 0.781 51 P CB 0.691 31.842 31.700 -0.916 0.000 0.931 52 G N 0.187 108.979 108.800 -0.014 0.000 2.508 52 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.220 52 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.220 52 G C -0.795 174.240 174.900 0.226 0.000 1.287 52 G CA -0.286 44.880 45.100 0.109 0.000 0.916 52 G HN 0.296 nan 8.290 nan 0.000 0.574 53 S N -0.097 115.757 115.700 0.257 0.000 2.475 53 S HA 0.583 5.053 4.470 -0.000 0.000 0.298 53 S C 0.174 174.957 174.600 0.306 0.000 1.119 53 S CA -0.468 57.876 58.200 0.241 0.000 1.085 53 S CB 1.748 64.991 63.200 0.071 0.000 1.028 53 S HN 1.262 nan 8.310 nan 0.000 0.489 54 L N 4.341 125.676 121.223 0.187 0.000 2.601 54 L HA 0.036 4.376 4.340 -0.000 0.000 0.277 54 L C 0.026 176.998 176.870 0.170 0.000 1.219 54 L CA 0.227 54.987 54.840 -0.132 0.000 0.915 54 L CB -0.064 41.928 42.059 -0.112 0.000 1.160 54 L HN 0.768 nan 8.230 nan 0.000 0.494 55 W N 7.061 128.364 121.300 0.005 0.000 2.381 55 W HA 0.411 5.071 4.660 0.001 0.000 0.321 55 W C -0.599 175.968 176.519 0.079 0.000 1.407 55 W CA -0.244 57.143 57.345 0.070 0.000 1.274 55 W CB 0.570 30.055 29.460 0.041 0.000 1.310 55 W HN 0.744 nan 8.180 nan 0.000 0.551 56 A N 6.004 128.741 122.820 -0.139 0.000 2.343 56 A HA 0.396 4.716 4.320 -0.000 0.000 0.316 56 A C -1.154 176.282 177.584 -0.246 0.000 1.104 56 A CA -0.568 51.221 52.037 -0.414 0.000 0.768 56 A CB 1.393 19.920 19.000 -0.789 0.000 1.213 56 A HN 0.606 nan 8.150 nan 0.000 0.456 57 D N 2.169 122.567 120.400 -0.004 0.000 2.879 57 D HA 0.509 5.149 4.640 -0.000 0.000 0.236 57 D C 0.829 177.281 176.300 0.253 0.000 1.171 57 D CA 0.122 54.157 54.000 0.059 0.000 0.868 57 D CB 2.380 43.074 40.800 -0.177 0.000 1.598 57 D HN 0.434 nan 8.370 nan 0.000 0.497 58 A N 3.147 126.104 122.820 0.229 0.000 1.969 58 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 58 A C 1.144 178.875 177.584 0.244 0.000 1.169 58 A CA 1.884 54.070 52.037 0.248 0.000 0.635 58 A CB -0.049 19.036 19.000 0.141 0.000 0.810 58 A HN 0.671 nan 8.150 nan 0.000 0.445 59 D N -4.412 116.018 120.400 0.050 0.000 2.520 59 D HA 0.081 4.721 4.640 -0.000 0.000 0.223 59 D C 0.386 176.405 176.300 -0.468 0.000 1.186 59 D CA 0.233 54.177 54.000 -0.094 0.000 0.821 59 D CB -0.572 40.184 40.800 -0.074 0.000 1.072 59 D HN 0.141 nan 8.370 nan 0.000 0.518 60 N N 0.065 118.412 118.700 -0.589 0.000 2.800 60 N HA -0.193 4.546 4.740 -0.000 0.000 0.250 60 N C -1.123 174.207 175.510 -0.299 0.000 1.078 60 N CA 0.791 53.511 53.050 -0.550 0.000 0.804 60 N CB -1.133 36.735 38.487 -1.032 0.000 1.135 60 N HN 0.542 nan 8.380 nan 0.000 0.565 61 Q N -0.624 118.914 119.800 -0.438 0.000 2.316 61 Q HA 0.472 4.812 4.340 -0.000 0.000 0.264 61 Q C -0.623 175.091 176.000 -0.477 0.000 0.987 61 Q CA -0.408 55.248 55.803 -0.246 0.000 0.852 61 Q CB 0.777 29.533 28.738 0.029 0.000 1.287 61 Q HN 0.221 nan 8.270 nan 0.000 0.448 62 F N 1.940 121.650 119.950 -0.399 0.000 2.530 62 F HA 0.315 4.842 4.527 -0.000 0.000 0.318 62 F C -0.183 175.403 175.800 -0.358 0.000 1.356 62 F CA -0.336 57.493 58.000 -0.284 0.000 1.135 62 F CB 0.305 39.127 39.000 -0.297 0.000 1.315 62 F HN 0.553 nan 8.300 nan 0.000 0.549 63 F N 0.410 120.426 119.950 0.110 0.000 2.678 63 F HA 0.433 4.960 4.527 -0.000 0.000 0.305 63 F C 1.506 177.360 175.800 0.091 0.000 1.090 63 F CA -0.507 57.541 58.000 0.079 0.000 1.272 63 F CB -0.219 38.806 39.000 0.041 0.000 1.060 63 F HN 0.138 nan 8.300 nan 0.000 0.576 64 A N 0.346 123.324 122.820 0.264 0.000 2.407 64 A HA 0.314 4.634 4.320 -0.000 0.000 0.248 64 A C 1.602 179.334 177.584 0.247 0.000 1.082 64 A CA 0.421 52.601 52.037 0.238 0.000 0.785 64 A CB 0.161 19.305 19.000 0.240 0.000 1.020 64 A HN 0.358 nan 8.150 nan 0.000 0.489 65 S N 1.064 116.901 115.700 0.228 0.000 2.383 65 S HA -0.270 4.200 4.470 -0.000 0.000 0.229 65 S C 1.680 176.461 174.600 0.302 0.000 1.030 65 S CA 1.831 60.164 58.200 0.223 0.000 1.002 65 S CB -0.819 62.495 63.200 0.190 0.000 0.829 65 S HN 0.823 nan 8.310 nan 0.000 0.467 66 Y N 2.973 123.422 120.300 0.249 0.000 2.315 66 Y HA -0.143 4.407 4.550 -0.000 0.000 0.288 66 Y C 1.577 177.793 175.900 0.526 0.000 1.154 66 Y CA 1.779 60.098 58.100 0.364 0.000 1.229 66 Y CB -0.429 38.172 38.460 0.235 0.000 0.980 66 Y HN 0.236 nan 8.280 nan 0.000 0.540 67 D N -0.383 120.286 120.400 0.447 0.000 2.183 67 D HA -0.101 4.539 4.640 -0.000 0.000 0.203 67 D C 2.301 178.557 176.300 -0.075 0.000 0.969 67 D CA 1.080 55.242 54.000 0.270 0.000 0.842 67 D CB -0.541 40.443 40.800 0.307 0.000 0.957 67 D HN 0.442 nan 8.370 nan 0.000 0.484 68 A N 1.786 124.607 122.820 0.000 0.000 1.892 68 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 68 A C -0.154 177.312 177.584 -0.196 0.000 1.188 68 A CA 1.601 53.591 52.037 -0.079 0.000 0.631 68 A CB -1.578 17.427 19.000 0.007 0.000 0.822 68 A HN 0.209 nan 8.150 nan 0.000 0.447 69 P HA -0.050 nan 4.420 nan 0.000 0.218 69 P C 1.613 178.662 177.300 -0.419 0.000 1.149 69 P CA 1.747 64.657 63.100 -0.317 0.000 0.817 69 P CB -0.059 31.394 31.700 -0.412 0.000 0.785 70 A N -0.692 121.784 122.820 -0.574 0.000 1.929 70 A HA -0.094 4.226 4.320 -0.000 0.000 0.216 70 A C 2.282 179.514 177.584 -0.587 0.000 1.176 70 A CA 1.266 52.875 52.037 -0.714 0.000 0.628 70 A CB -1.618 16.457 19.000 -1.540 0.000 0.816 70 A HN -0.024 nan 8.150 nan 0.000 0.444 71 V N 0.898 120.480 119.914 -0.552 0.000 2.252 71 V HA -0.309 3.810 4.120 -0.000 0.000 0.249 71 V C 2.237 178.120 176.094 -0.351 0.000 1.056 71 V CA 2.537 64.564 62.300 -0.456 0.000 1.022 71 V CB -0.785 30.807 31.823 -0.384 0.000 0.641 71 V HN 0.507 nan 8.190 nan 0.000 0.445 72 D N -0.028 120.165 120.400 -0.347 0.000 2.117 72 D HA -0.082 4.558 4.640 -0.000 0.000 0.198 72 D C 2.235 178.392 176.300 -0.238 0.000 0.982 72 D CA 1.582 55.362 54.000 -0.367 0.000 0.828 72 D CB -0.438 40.249 40.800 -0.188 0.000 0.967 72 D HN 0.427 nan 8.370 nan 0.000 0.464 73 A N 0.326 122.989 122.820 -0.262 0.000 1.908 73 A HA -0.261 4.059 4.320 -0.000 0.000 0.218 73 A C 2.078 179.659 177.584 -0.005 0.000 1.181 73 A CA 2.035 53.941 52.037 -0.219 0.000 0.627 73 A CB -0.891 17.948 19.000 -0.269 0.000 0.818 73 A HN 0.297 nan 8.150 nan 0.000 0.445 74 H N -2.639 116.337 119.070 -0.157 0.000 2.326 74 H HA -0.117 4.439 4.556 -0.000 0.000 0.301 74 H C 1.840 177.109 175.328 -0.098 0.000 1.081 74 H CA 2.092 58.065 56.048 -0.125 0.000 1.334 74 H CB -0.352 29.267 29.762 -0.238 0.000 1.385 74 H HN 0.578 nan 8.280 nan 0.000 0.504 75 Y N -0.601 119.559 120.300 -0.234 0.000 2.184 75 Y HA -0.216 4.334 4.550 -0.000 0.000 0.290 75 Y C 1.579 177.365 175.900 -0.189 0.000 1.129 75 Y CA 1.429 59.348 58.100 -0.301 0.000 1.144 75 Y CB -0.322 37.865 38.460 -0.455 0.000 0.995 75 Y HN 0.195 nan 8.280 nan 0.000 0.513 76 Y N -0.252 120.120 120.300 0.120 0.000 2.373 76 Y HA -0.050 4.500 4.550 -0.000 0.000 0.293 76 Y C 2.561 178.488 175.900 0.045 0.000 1.129 76 Y CA 0.443 58.590 58.100 0.077 0.000 1.226 76 Y CB -1.341 37.173 38.460 0.091 0.000 1.000 76 Y HN 0.245 nan 8.280 nan 0.000 0.549 77 A N 0.295 123.213 122.820 0.163 0.000 1.908 77 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 77 A C 2.661 180.298 177.584 0.088 0.000 1.181 77 A CA 1.946 54.067 52.037 0.140 0.000 0.627 77 A CB -1.410 17.660 19.000 0.117 0.000 0.818 77 A HN 0.454 nan 8.150 nan 0.000 0.445 78 G N -0.790 107.966 108.800 -0.073 0.000 2.408 78 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.217 78 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.217 78 G C 1.488 176.390 174.900 0.003 0.000 1.150 78 G CA 1.174 46.205 45.100 -0.115 0.000 0.776 78 G HN 0.330 nan 8.290 nan 0.000 0.542 79 V N 1.109 121.015 119.914 -0.013 0.000 2.358 79 V HA -0.171 3.949 4.120 -0.000 0.000 0.246 79 V C 3.150 179.378 176.094 0.222 0.000 1.047 79 V CA 2.326 64.700 62.300 0.124 0.000 1.035 79 V CB -0.952 30.985 31.823 0.190 0.000 0.658 79 V HN 0.384 nan 8.190 nan 0.000 0.452 80 T N -0.772 113.913 114.554 0.219 0.000 2.746 80 T HA -0.237 4.113 4.350 -0.000 0.000 0.267 80 T C 1.755 176.643 174.700 0.314 0.000 1.039 80 T CA 2.006 64.258 62.100 0.254 0.000 1.142 80 T CB -0.419 68.608 68.868 0.264 0.000 0.866 80 T HN 0.561 nan 8.240 nan 0.000 0.444 81 Y N 2.474 122.872 120.300 0.164 0.000 2.128 81 Y HA -0.224 4.326 4.550 -0.000 0.000 0.284 81 Y C 2.007 177.960 175.900 0.087 0.000 1.154 81 Y CA 1.657 59.831 58.100 0.123 0.000 1.149 81 Y CB -0.452 38.034 38.460 0.044 0.000 0.976 81 Y HN 0.120 nan 8.280 nan 0.000 0.505 82 D N -1.047 119.505 120.400 0.252 0.000 2.117 82 D HA -0.223 4.417 4.640 -0.000 0.000 0.197 82 D C 1.938 178.188 176.300 -0.084 0.000 0.987 82 D CA 1.619 55.712 54.000 0.155 0.000 0.829 82 D CB -0.842 40.111 40.800 0.255 0.000 0.961 82 D HN 0.532 nan 8.370 nan 0.000 0.460 83 Y N 0.342 120.455 120.300 -0.312 0.000 2.097 83 Y HA -0.326 4.224 4.550 -0.000 0.000 0.282 83 Y C 2.100 177.637 175.900 -0.604 0.000 1.152 83 Y CA 1.654 59.270 58.100 -0.805 0.000 1.136 83 Y CB -0.601 37.406 38.460 -0.755 0.000 0.975 83 Y HN -0.048 nan 8.280 nan 0.000 0.498 84 Y N 0.638 120.733 120.300 -0.341 0.000 2.200 84 Y HA -0.195 4.355 4.550 -0.000 0.000 0.290 84 Y C 2.680 178.287 175.900 -0.489 0.000 1.137 84 Y CA 2.066 59.921 58.100 -0.409 0.000 1.163 84 Y CB -0.521 37.795 38.460 -0.240 0.000 0.988 84 Y HN 0.135 nan 8.280 nan 0.000 0.518 85 K N 0.124 120.317 120.400 -0.344 0.000 2.001 85 K HA -0.169 4.151 4.320 -0.000 0.000 0.208 85 K C 1.669 178.095 176.600 -0.289 0.000 1.048 85 K CA 1.771 57.864 56.287 -0.323 0.000 0.932 85 K CB -0.115 32.181 32.500 -0.340 0.000 0.715 85 K HN 0.201 nan 8.250 nan 0.000 0.437 86 N N 0.122 118.639 118.700 -0.304 0.000 2.270 86 N HA -0.090 4.650 4.740 -0.000 0.000 0.181 86 N C 1.675 176.960 175.510 -0.375 0.000 1.016 86 N CA 1.020 53.925 53.050 -0.243 0.000 0.870 86 N CB 0.160 38.589 38.487 -0.097 0.000 0.979 86 N HN 0.069 nan 8.380 nan 0.000 0.431 87 V N -0.026 119.475 119.914 -0.689 0.000 2.795 87 V HA 0.015 4.135 4.120 -0.000 0.000 0.243 87 V C 1.070 176.574 176.094 -0.984 0.000 1.069 87 V CA 0.944 62.692 62.300 -0.921 0.000 1.089 87 V CB -0.130 30.807 31.823 -1.477 0.000 0.756 87 V HN 0.312 nan 8.190 nan 0.000 0.471 88 H N -0.813 117.886 119.070 -0.619 0.000 2.893 88 H HA 0.272 4.828 4.556 -0.000 0.000 0.270 88 H C 0.896 175.971 175.328 -0.420 0.000 1.095 88 H CA 0.079 55.734 56.048 -0.655 0.000 1.186 88 H CB 0.127 29.173 29.762 -1.194 0.000 1.562 88 H HN 0.414 nan 8.280 nan 0.000 0.536 89 N N 1.576 120.130 118.700 -0.243 0.000 2.721 89 N HA -0.227 4.513 4.740 -0.000 0.000 0.249 89 N C -0.214 175.222 175.510 -0.122 0.000 1.072 89 N CA 0.320 53.278 53.050 -0.154 0.000 0.710 89 N CB -0.807 37.622 38.487 -0.096 0.000 0.993 89 N HN 0.392 nan 8.380 nan 0.000 0.547 90 R N 0.657 121.065 120.500 -0.153 0.000 2.338 90 R HA 0.422 4.762 4.340 -0.000 0.000 0.317 90 R C -0.482 175.688 176.300 -0.217 0.000 0.968 90 R CA -0.680 55.350 56.100 -0.116 0.000 0.849 90 R CB 0.600 30.877 30.300 -0.038 0.000 1.128 90 R HN 0.222 nan 8.270 nan 0.000 0.448 91 L N 4.372 125.478 121.223 -0.195 0.000 2.270 91 L HA 0.256 4.596 4.340 -0.000 0.000 0.286 91 L C 0.458 177.193 176.870 -0.225 0.000 1.059 91 L CA -0.144 54.561 54.840 -0.226 0.000 0.839 91 L CB 0.990 42.995 42.059 -0.090 0.000 1.221 91 L HN 0.962 nan 8.230 nan 0.000 0.431 92 S N 1.876 117.385 115.700 -0.317 0.000 3.585 92 S HA -0.292 4.178 4.470 -0.000 0.000 0.638 92 S C 0.846 175.274 174.600 -0.287 0.000 2.340 92 S CA 1.161 59.260 58.200 -0.169 0.000 2.517 92 S CB -0.406 62.738 63.200 -0.093 0.000 0.329 92 S HN 0.720 nan 8.310 nan 0.000 1.795 93 Y N 0.775 120.927 120.300 -0.247 0.000 2.395 93 Y HA 0.188 4.738 4.550 -0.000 0.000 0.293 93 Y C 1.863 177.503 175.900 -0.433 0.000 1.123 93 Y CA 1.160 59.037 58.100 -0.372 0.000 1.227 93 Y CB -0.571 37.670 38.460 -0.365 0.000 1.012 93 Y HN 0.607 nan 8.280 nan 0.000 0.552 94 D N -0.409 119.538 120.400 -0.755 0.000 2.339 94 D HA 0.130 4.770 4.640 -0.000 0.000 0.217 94 D C 1.841 177.900 176.300 -0.403 0.000 1.050 94 D CA 0.547 54.039 54.000 -0.848 0.000 0.856 94 D CB -0.148 39.891 40.800 -1.268 0.000 0.922 94 D HN 0.523 nan 8.370 nan 0.000 0.518 95 G N 1.001 109.614 108.800 -0.311 0.000 2.184 95 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.264 95 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.264 95 G C 0.583 175.387 174.900 -0.160 0.000 0.975 95 G CA 0.384 45.373 45.100 -0.185 0.000 0.642 95 G HN 0.534 nan 8.290 nan 0.000 0.536 96 N N 0.461 119.037 118.700 -0.207 0.000 2.433 96 N HA 0.207 4.947 4.740 -0.000 0.000 0.270 96 N C 0.544 175.975 175.510 -0.132 0.000 1.354 96 N CA 0.289 53.255 53.050 -0.141 0.000 0.889 96 N CB -0.543 37.872 38.487 -0.120 0.000 1.285 96 N HN 0.427 nan 8.380 nan 0.000 0.503 97 N N -0.447 118.175 118.700 -0.131 0.000 2.747 97 N HA -0.211 4.529 4.740 -0.000 0.000 0.249 97 N C -0.595 174.853 175.510 -0.103 0.000 1.107 97 N CA 0.351 53.376 53.050 -0.042 0.000 0.707 97 N CB -0.825 37.679 38.487 0.027 0.000 1.054 97 N HN 0.415 nan 8.380 nan 0.000 0.555 98 A N 0.378 123.019 122.820 -0.298 0.000 2.587 98 A HA 0.425 4.745 4.320 -0.000 0.000 0.233 98 A C 1.066 178.589 177.584 -0.101 0.000 1.049 98 A CA 0.573 52.422 52.037 -0.312 0.000 0.754 98 A CB 0.229 18.779 19.000 -0.750 0.000 0.977 98 A HN 0.570 nan 8.150 nan 0.000 0.509 99 A N 2.359 125.228 122.820 0.082 0.000 2.546 99 A HA 0.416 4.736 4.320 -0.000 0.000 0.243 99 A C 0.184 178.005 177.584 0.395 0.000 1.063 99 A CA 0.141 52.343 52.037 0.275 0.000 0.757 99 A CB -0.342 18.821 19.000 0.272 0.000 0.991 99 A HN 0.727 nan 8.150 nan 0.000 0.503 100 I N 3.420 124.257 120.570 0.444 0.000 2.304 100 I HA 0.272 4.442 4.170 -0.000 0.000 0.291 100 I C 0.425 176.842 176.117 0.500 0.000 1.018 100 I CA 0.021 61.627 61.300 0.510 0.000 1.260 100 I CB 0.751 38.997 38.000 0.411 0.000 1.390 100 I HN 0.653 nan 8.210 nan 0.000 0.475 101 R N 4.571 125.349 120.500 0.462 0.000 2.514 101 R HA 0.691 5.030 4.340 -0.000 0.000 0.301 101 R C -0.946 175.556 176.300 0.338 0.000 0.962 101 R CA -0.642 55.725 56.100 0.445 0.000 0.882 101 R CB 2.153 32.638 30.300 0.308 0.000 1.143 101 R HN 0.508 nan 8.270 nan 0.000 0.452 102 S N 0.672 116.617 115.700 0.409 0.000 2.541 102 S HA 0.466 4.936 4.470 -0.000 0.000 0.280 102 S C -0.908 173.910 174.600 0.362 0.000 1.112 102 S CA -0.824 57.575 58.200 0.332 0.000 0.925 102 S CB 2.222 65.683 63.200 0.435 0.000 1.067 102 S HN 0.477 nan 8.310 nan 0.000 0.479 103 S N 1.619 117.449 115.700 0.216 0.000 2.482 103 S HA 0.767 5.237 4.470 -0.000 0.000 0.303 103 S C -0.028 174.728 174.600 0.261 0.000 1.091 103 S CA -0.781 57.566 58.200 0.246 0.000 1.057 103 S CB 1.458 64.723 63.200 0.109 0.000 1.031 103 S HN 0.719 nan 8.310 nan 0.000 0.485 104 V N -0.177 119.895 119.914 0.263 0.000 3.166 104 V HA 0.666 4.786 4.120 -0.000 0.000 0.317 104 V C 0.019 176.225 176.094 0.187 0.000 1.136 104 V CA -0.817 61.574 62.300 0.150 0.000 1.035 104 V CB 0.693 32.450 31.823 -0.110 0.000 1.110 104 V HN 0.994 nan 8.190 nan 0.000 0.450 105 H N -1.569 117.623 119.070 0.203 0.000 2.839 105 H HA -0.211 4.345 4.556 0.000 0.000 0.298 105 H C -0.498 174.984 175.328 0.256 0.000 1.224 105 H CA 1.163 57.322 56.048 0.184 0.000 1.144 105 H CB -1.706 28.014 29.762 -0.070 0.000 1.372 105 H HN 0.923 nan 8.280 nan 0.000 0.408 106 Y N 1.301 121.733 120.300 0.219 0.000 2.436 106 Y HA 0.311 4.862 4.550 0.001 0.000 0.336 106 Y C 1.150 177.132 175.900 0.137 0.000 1.049 106 Y CA 1.264 59.436 58.100 0.120 0.000 1.294 106 Y CB 0.583 39.052 38.460 0.014 0.000 1.179 106 Y HN 0.517 nan 8.280 nan 0.000 0.520 107 S N 3.604 119.089 115.700 -0.357 0.000 3.307 107 S HA -0.265 4.204 4.470 -0.000 0.000 0.634 107 S C -0.937 173.723 174.600 0.100 0.000 2.711 107 S CA 0.865 58.905 58.200 -0.267 0.000 2.940 107 S CB -0.646 62.231 63.200 -0.538 0.000 0.331 107 S HN 0.877 nan 8.310 nan 0.000 1.766 108 Q N 0.202 120.050 119.800 0.080 0.000 2.330 108 Q HA 0.519 4.859 4.340 -0.000 0.000 0.269 108 Q C 0.570 176.647 176.000 0.129 0.000 1.022 108 Q CA -0.098 55.747 55.803 0.071 0.000 0.796 108 Q CB 1.589 30.308 28.738 -0.031 0.000 1.271 108 Q HN 1.746 nan 8.270 nan 0.000 0.450 109 G N 2.020 110.907 108.800 0.144 0.000 2.341 109 G HA2 -0.332 3.627 3.960 -0.000 0.000 0.292 109 G HA3 -0.332 3.627 3.960 -0.000 0.000 0.292 109 G C -0.637 174.402 174.900 0.232 0.000 1.021 109 G CA 0.401 45.598 45.100 0.162 0.000 0.905 109 G HN 0.612 nan 8.290 nan 0.000 0.508 110 Y N 1.041 121.432 120.300 0.153 0.000 2.452 110 Y HA 0.411 4.961 4.550 -0.000 0.000 0.348 110 Y C 0.590 176.580 175.900 0.150 0.000 0.985 110 Y CA -1.412 56.793 58.100 0.175 0.000 1.214 110 Y CB 0.524 39.143 38.460 0.265 0.000 1.136 110 Y HN 0.152 nan 8.280 nan 0.000 0.523 111 N N 5.802 124.370 118.700 -0.219 0.000 3.259 111 N HA 0.056 4.796 4.740 -0.000 0.000 0.308 111 N C -0.958 174.243 175.510 -0.515 0.000 1.334 111 N CA 0.140 53.086 53.050 -0.173 0.000 1.202 111 N CB -0.573 38.002 38.487 0.147 0.000 1.485 111 N HN 0.673 nan 8.380 nan 0.000 0.549 112 N N -0.429 117.907 118.700 -0.607 0.000 3.348 112 N HA 0.599 5.339 4.740 -0.000 0.000 0.233 112 N C -2.105 173.356 175.510 -0.081 0.000 1.440 112 N CA -0.566 52.205 53.050 -0.466 0.000 0.887 112 N CB 1.145 39.298 38.487 -0.557 0.000 1.410 112 N HN 0.077 nan 8.380 nan 0.000 0.502 113 A N 0.584 123.424 122.820 0.033 0.000 2.574 113 A HA 0.824 5.144 4.320 -0.000 0.000 0.297 113 A C -1.802 175.853 177.584 0.119 0.000 1.062 113 A CA -0.498 51.539 52.037 0.001 0.000 0.686 113 A CB 0.567 19.536 19.000 -0.051 0.000 1.285 113 A HN 1.029 nan 8.150 nan 0.000 0.403 114 F N -1.352 118.493 119.950 -0.176 0.000 2.744 114 F HA 0.679 5.206 4.527 -0.001 0.000 0.311 114 F C -1.487 174.274 175.800 -0.064 0.000 1.144 114 F CA -1.247 56.714 58.000 -0.066 0.000 0.938 114 F CB 0.945 39.906 39.000 -0.065 0.000 1.292 114 F HN 0.817 nan 8.300 nan 0.000 0.444 115 W N 5.370 126.676 121.300 0.011 0.000 2.335 115 W HA 0.311 4.971 4.660 0.000 0.000 0.307 115 W C -0.492 176.051 176.519 0.040 0.000 1.117 115 W CA -0.583 56.714 57.345 -0.079 0.000 1.228 115 W CB 1.738 31.174 29.460 -0.039 0.000 1.240 115 W HN 0.852 nan 8.180 nan 0.000 0.468 116 N N 4.191 122.549 118.700 -0.569 0.000 2.276 116 N HA 0.125 4.865 4.740 -0.000 0.000 0.212 116 N C 1.051 176.269 175.510 -0.486 0.000 1.127 116 N CA 0.588 53.461 53.050 -0.295 0.000 0.834 116 N CB 0.308 38.706 38.487 -0.149 0.000 1.014 116 N HN 0.787 nan 8.380 nan 0.000 0.491 117 G N -0.968 107.308 108.800 -0.874 0.000 2.254 117 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.225 117 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.225 117 G C 0.787 175.385 174.900 -0.504 0.000 1.003 117 G CA 0.347 45.202 45.100 -0.409 0.000 0.622 117 G HN 0.437 nan 8.290 nan 0.000 0.507 118 S N -0.011 115.081 115.700 -1.014 0.000 2.648 118 S HA 0.404 4.873 4.470 -0.000 0.000 0.270 118 S C 0.180 174.220 174.600 -0.934 0.000 1.082 118 S CA 0.878 58.683 58.200 -0.658 0.000 1.116 118 S CB 1.079 64.072 63.200 -0.345 0.000 1.040 118 S HN 1.113 nan 8.310 nan 0.000 0.572 119 E N -0.047 119.298 120.200 -1.425 0.000 2.429 119 E HA 0.472 4.822 4.350 -0.000 0.000 0.280 119 E C -1.399 174.839 176.600 -0.604 0.000 1.068 119 E CA -1.019 54.931 56.400 -0.750 0.000 0.837 119 E CB 0.575 30.051 29.700 -0.374 0.000 1.357 119 E HN -0.153 nan 8.360 nan 0.000 0.455 120 M N 1.385 120.913 119.600 -0.121 0.000 2.274 120 M HA 0.433 4.913 4.480 -0.000 0.000 0.344 120 M C -0.746 175.271 176.300 -0.473 0.000 1.161 120 M CA -0.815 54.368 55.300 -0.195 0.000 1.126 120 M CB 1.175 33.792 32.600 0.028 0.000 1.522 120 M HN 0.521 nan 8.290 nan 0.000 0.461 121 V N 4.196 123.583 119.914 -0.878 0.000 2.623 121 V HA 0.434 4.554 4.120 -0.000 0.000 0.304 121 V C -1.514 174.046 176.094 -0.891 0.000 1.054 121 V CA -0.789 60.947 62.300 -0.941 0.000 0.882 121 V CB 1.852 32.687 31.823 -1.646 0.000 1.002 121 V HN 0.707 nan 8.190 nan 0.000 0.424 122 Y N 1.967 122.160 120.300 -0.179 0.000 2.350 122 Y HA 0.719 5.269 4.550 -0.000 0.000 0.338 122 Y C 0.896 176.888 175.900 0.153 0.000 0.961 122 Y CA -0.505 57.585 58.100 -0.016 0.000 1.100 122 Y CB 2.130 40.581 38.460 -0.014 0.000 1.179 122 Y HN 0.768 nan 8.280 nan 0.000 0.454 123 G N 1.065 110.127 108.800 0.437 0.000 2.634 123 G HA2 0.077 4.037 3.960 -0.000 0.000 0.255 123 G HA3 0.077 4.037 3.960 -0.000 0.000 0.255 123 G C 0.139 175.225 174.900 0.310 0.000 1.205 123 G CA -0.441 44.968 45.100 0.515 0.000 0.884 123 G HN 0.707 nan 8.290 nan 0.000 0.549 124 D N -0.155 120.436 120.400 0.318 0.000 2.350 124 D HA 0.211 4.851 4.640 -0.000 0.000 0.213 124 D C 1.647 178.078 176.300 0.218 0.000 1.031 124 D CA 1.184 55.335 54.000 0.251 0.000 0.861 124 D CB 0.172 41.173 40.800 0.335 0.000 0.926 124 D HN 0.887 nan 8.370 nan 0.000 0.520 125 G N 2.298 111.225 108.800 0.213 0.000 2.846 125 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.660 125 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.660 125 G C 0.151 175.164 174.900 0.189 0.000 1.464 125 G CA 0.067 45.301 45.100 0.223 0.000 0.891 125 G HN 0.216 nan 8.290 nan 0.000 0.552 126 D N -0.721 119.778 120.400 0.164 0.000 2.340 126 D HA 0.399 5.039 4.640 -0.000 0.000 0.217 126 D C 1.861 178.210 176.300 0.082 0.000 1.081 126 D CA 1.045 55.111 54.000 0.109 0.000 0.842 126 D CB -0.142 40.710 40.800 0.086 0.000 0.934 126 D HN 2.168 nan 8.370 nan 0.000 0.511 127 G N 0.048 108.906 108.800 0.095 0.000 2.212 127 G HA2 -0.416 3.544 3.960 -0.000 0.000 0.266 127 G HA3 -0.416 3.544 3.960 -0.000 0.000 0.266 127 G C 0.885 175.794 174.900 0.014 0.000 0.978 127 G CA 0.682 45.819 45.100 0.062 0.000 0.632 127 G HN 0.485 nan 8.290 nan 0.000 0.537 128 Q N -1.367 118.429 119.800 -0.007 0.000 2.622 128 Q HA 0.106 4.446 4.340 -0.000 0.000 0.208 128 Q C 2.593 178.496 176.000 -0.163 0.000 0.911 128 Q CA 1.011 56.775 55.803 -0.066 0.000 0.893 128 Q CB 0.203 28.914 28.738 -0.045 0.000 1.124 128 Q HN 0.429 nan 8.270 nan 0.000 0.634 129 T N 0.241 114.705 114.554 -0.151 0.000 2.851 129 T HA 0.066 4.416 4.350 -0.000 0.000 0.262 129 T C -0.147 174.259 174.700 -0.490 0.000 1.043 129 T CA 0.987 62.883 62.100 -0.339 0.000 1.140 129 T CB 0.062 68.849 68.868 -0.135 0.000 0.872 129 T HN -0.002 nan 8.240 nan 0.000 0.446 130 F N -0.050 119.873 119.950 -0.044 0.000 2.588 130 F HA 0.551 5.078 4.527 -0.000 0.000 0.310 130 F C -0.119 175.699 175.800 0.030 0.000 1.082 130 F CA -1.915 56.097 58.000 0.019 0.000 0.929 130 F CB 1.480 40.521 39.000 0.069 0.000 1.254 130 F HN -0.040 nan 8.300 nan 0.000 0.455 131 I N -0.392 120.341 120.570 0.273 0.000 3.210 131 I HA 0.655 4.825 4.170 -0.000 0.000 0.316 131 I C -2.611 173.634 176.117 0.213 0.000 1.067 131 I CA -2.857 58.561 61.300 0.197 0.000 1.047 131 I CB 0.848 38.925 38.000 0.129 0.000 1.352 131 I HN 0.240 nan 8.210 nan 0.000 0.565 132 P HA 0.026 nan 4.420 nan 0.000 0.261 132 P C 0.217 177.567 177.300 0.083 0.000 1.183 132 P CA 0.277 63.439 63.100 0.103 0.000 0.761 132 P CB 0.394 32.119 31.700 0.041 0.000 0.785 133 L N 3.214 124.487 121.223 0.084 0.000 2.275 133 L HA -0.154 4.186 4.340 -0.000 0.000 0.215 133 L C 2.206 179.122 176.870 0.077 0.000 1.119 133 L CA 1.804 56.694 54.840 0.083 0.000 0.790 133 L CB -0.938 41.133 42.059 0.020 0.000 0.919 133 L HN 0.376 nan 8.230 nan 0.000 0.443 134 S N -1.125 114.502 115.700 -0.120 0.000 2.507 134 S HA -0.060 4.410 4.470 -0.000 0.000 0.235 134 S C 2.031 176.612 174.600 -0.031 0.000 0.988 134 S CA 0.631 58.601 58.200 -0.383 0.000 0.944 134 S CB -0.816 61.873 63.200 -0.852 0.000 0.762 134 S HN 0.397 nan 8.310 nan 0.000 0.526 135 G N 1.124 109.943 108.800 0.032 0.000 2.559 135 G HA2 0.303 4.263 3.960 -0.000 0.000 0.216 135 G HA3 0.303 4.263 3.960 -0.000 0.000 0.216 135 G C 0.542 175.503 174.900 0.101 0.000 1.126 135 G CA 0.208 45.384 45.100 0.127 0.000 0.778 135 G HN 0.707 nan 8.290 nan 0.000 0.543 136 G N -0.060 108.754 108.800 0.024 0.000 2.377 136 G HA2 0.427 4.387 3.960 -0.000 0.000 0.316 136 G HA3 0.427 4.387 3.960 -0.000 0.000 0.316 136 G C 0.732 175.491 174.900 -0.235 0.000 1.115 136 G CA -0.682 44.372 45.100 -0.076 0.000 0.952 136 G HN 0.144 nan 8.290 nan 0.000 0.441 137 I N 2.012 122.252 120.570 -0.549 0.000 2.264 137 I HA -0.190 3.980 4.170 -0.000 0.000 0.248 137 I C 2.342 178.320 176.117 -0.232 0.000 1.111 137 I CA 1.899 62.809 61.300 -0.650 0.000 1.382 137 I CB 0.214 37.731 38.000 -0.804 0.000 1.060 137 I HN 0.607 nan 8.210 nan 0.000 0.418 138 D N 0.208 120.510 120.400 -0.163 0.000 2.178 138 D HA -0.166 4.473 4.640 -0.000 0.000 0.201 138 D C 2.025 178.348 176.300 0.038 0.000 0.980 138 D CA 1.301 55.264 54.000 -0.060 0.000 0.842 138 D CB -0.942 39.816 40.800 -0.070 0.000 0.948 138 D HN 0.303 nan 8.370 nan 0.000 0.472 139 V N 0.598 120.533 119.914 0.035 0.000 2.307 139 V HA -0.205 3.915 4.120 -0.000 0.000 0.245 139 V C 2.809 179.029 176.094 0.210 0.000 1.045 139 V CA 1.265 63.625 62.300 0.100 0.000 1.024 139 V CB -0.455 31.427 31.823 0.097 0.000 0.651 139 V HN 0.137 nan 8.190 nan 0.000 0.449 140 V N 0.513 120.554 119.914 0.213 0.000 2.237 140 V HA -0.270 3.850 4.120 -0.000 0.000 0.245 140 V C 2.742 178.978 176.094 0.237 0.000 1.046 140 V CA 2.267 64.753 62.300 0.309 0.000 1.007 140 V CB -1.209 30.770 31.823 0.260 0.000 0.638 140 V HN 0.553 nan 8.190 nan 0.000 0.445 141 A N -0.872 122.042 122.820 0.157 0.000 1.969 141 A HA -0.282 4.038 4.320 -0.000 0.000 0.218 141 A C 2.059 179.736 177.584 0.156 0.000 1.169 141 A CA 2.140 54.265 52.037 0.146 0.000 0.635 141 A CB -0.904 18.135 19.000 0.065 0.000 0.810 141 A HN 0.801 nan 8.150 nan 0.000 0.445 142 H N -0.236 118.868 119.070 0.057 0.000 2.289 142 H HA -0.164 4.392 4.556 -0.000 0.000 0.296 142 H C 1.980 177.300 175.328 -0.014 0.000 1.091 142 H CA 2.144 58.206 56.048 0.023 0.000 1.274 142 H CB 0.122 29.916 29.762 0.053 0.000 1.364 142 H HN 0.388 nan 8.280 nan 0.000 0.490 143 E N 0.400 120.793 120.200 0.321 0.000 2.107 143 E HA -0.105 4.244 4.350 -0.000 0.000 0.191 143 E C 2.609 179.265 176.600 0.094 0.000 0.982 143 E CA 0.720 57.313 56.400 0.321 0.000 0.809 143 E CB -0.214 29.653 29.700 0.278 0.000 0.756 143 E HN 0.551 nan 8.360 nan 0.000 0.459 144 L N 0.854 122.105 121.223 0.047 0.000 2.131 144 L HA -0.139 4.201 4.340 -0.000 0.000 0.210 144 L C 2.393 179.105 176.870 -0.263 0.000 1.092 144 L CA 1.207 55.972 54.840 -0.125 0.000 0.759 144 L CB -0.521 41.562 42.059 0.040 0.000 0.903 144 L HN 0.103 nan 8.230 nan 0.000 0.435 145 T N -2.135 112.336 114.554 -0.139 0.000 2.833 145 T HA -0.188 4.162 4.350 -0.000 0.000 0.269 145 T C 1.766 176.297 174.700 -0.281 0.000 1.054 145 T CA 0.986 62.983 62.100 -0.170 0.000 1.135 145 T CB -0.318 68.543 68.868 -0.011 0.000 0.869 145 T HN 0.347 nan 8.240 nan 0.000 0.466 146 H N 1.094 120.018 119.070 -0.243 0.000 2.387 146 H HA 0.034 4.590 4.556 -0.000 0.000 0.299 146 H C 2.597 177.616 175.328 -0.515 0.000 1.099 146 H CA 1.400 57.284 56.048 -0.274 0.000 1.315 146 H CB -0.603 29.060 29.762 -0.165 0.000 1.380 146 H HN 0.424 nan 8.280 nan 0.000 0.513 147 A N 0.616 122.899 122.820 -0.894 0.000 1.877 147 A HA -0.117 4.203 4.320 -0.000 0.000 0.216 147 A C 2.883 180.248 177.584 -0.366 0.000 1.186 147 A CA 1.619 52.941 52.037 -1.191 0.000 0.620 147 A CB -0.892 16.793 19.000 -2.192 0.000 0.822 147 A HN 0.210 nan 8.150 nan 0.000 0.443 148 V N -0.130 119.586 119.914 -0.331 0.000 2.252 148 V HA -0.288 3.832 4.120 -0.000 0.000 0.249 148 V C 2.759 178.799 176.094 -0.091 0.000 1.056 148 V CA 2.636 64.812 62.300 -0.207 0.000 1.022 148 V CB -1.425 30.155 31.823 -0.404 0.000 0.641 148 V HN 0.616 nan 8.190 nan 0.000 0.445 149 T N -0.478 114.022 114.554 -0.090 0.000 2.708 149 T HA -0.203 4.147 4.350 -0.000 0.000 0.266 149 T C 1.643 176.347 174.700 0.006 0.000 1.037 149 T CA 1.715 63.805 62.100 -0.016 0.000 1.146 149 T CB -0.464 68.428 68.868 0.041 0.000 0.865 149 T HN 0.485 nan 8.240 nan 0.000 0.435 150 D N 0.203 120.597 120.400 -0.009 0.000 2.190 150 D HA -0.078 4.562 4.640 -0.000 0.000 0.200 150 D C 1.346 177.591 176.300 -0.093 0.000 0.992 150 D CA 1.154 55.135 54.000 -0.033 0.000 0.854 150 D CB -0.277 40.508 40.800 -0.024 0.000 0.936 150 D HN 0.496 nan 8.370 nan 0.000 0.462 151 Y N -0.197 120.098 120.300 -0.008 0.000 2.466 151 Y HA 0.054 4.604 4.550 -0.000 0.000 0.272 151 Y C 1.956 177.837 175.900 -0.032 0.000 1.169 151 Y CA 0.613 58.717 58.100 0.007 0.000 1.285 151 Y CB 0.341 38.821 38.460 0.033 0.000 1.078 151 Y HN 0.036 nan 8.280 nan 0.000 0.523 152 T N -4.805 109.785 114.554 0.061 0.000 2.638 152 T HA 0.351 4.701 4.350 -0.000 0.000 0.169 152 T C 2.109 176.795 174.700 -0.022 0.000 0.790 152 T CA 0.375 62.468 62.100 -0.011 0.000 1.151 152 T CB -0.702 68.115 68.868 -0.084 0.000 2.581 152 T HN -0.111 nan 8.240 nan 0.000 0.391 153 A N 1.108 123.913 122.820 -0.026 0.000 1.908 153 A HA 0.378 4.698 4.320 -0.000 0.000 0.218 153 A C 2.206 179.797 177.584 0.012 0.000 1.181 153 A CA 2.002 54.036 52.037 -0.006 0.000 0.627 153 A CB -1.754 17.255 19.000 0.015 0.000 0.818 153 A HN 2.117 nan 8.150 nan 0.000 0.445 154 G N -1.462 107.349 108.800 0.019 0.000 2.198 154 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.257 154 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.257 154 G C 0.035 174.967 174.900 0.054 0.000 1.042 154 G CA 0.172 45.285 45.100 0.022 0.000 0.791 154 G HN 0.560 nan 8.290 nan 0.000 0.502 155 L N 0.145 121.417 121.223 0.082 0.000 2.700 155 L HA 0.077 4.417 4.340 -0.000 0.000 0.276 155 L C 1.495 178.447 176.870 0.138 0.000 1.200 155 L CA 0.048 54.956 54.840 0.113 0.000 0.951 155 L CB 0.169 42.315 42.059 0.145 0.000 1.226 155 L HN 0.229 nan 8.230 nan 0.000 0.489 156 I N 3.803 124.441 120.570 0.113 0.000 2.710 156 I HA -0.181 3.989 4.170 -0.000 0.000 0.286 156 I C 0.301 176.522 176.117 0.173 0.000 1.181 156 I CA 0.331 61.705 61.300 0.123 0.000 1.430 156 I CB 0.096 38.144 38.000 0.079 0.000 1.367 156 I HN 0.409 nan 8.210 nan 0.000 0.577 157 Y N 6.454 126.775 120.300 0.035 0.000 2.851 157 Y HA 0.283 4.833 4.550 -0.000 0.000 0.369 157 Y C 0.161 176.080 175.900 0.031 0.000 1.226 157 Y CA 0.093 58.211 58.100 0.030 0.000 1.949 157 Y CB -0.285 38.179 38.460 0.006 0.000 2.059 157 Y HN 0.550 nan 8.280 nan 0.000 0.420 158 Q N 1.997 121.761 119.800 -0.059 0.000 2.438 158 Q HA 0.311 4.651 4.340 -0.000 0.000 0.272 158 Q C -0.352 175.615 176.000 -0.055 0.000 0.994 158 Q CA -0.603 55.158 55.803 -0.070 0.000 0.887 158 Q CB 0.934 29.672 28.738 -0.000 0.000 1.432 158 Q HN 0.474 nan 8.270 nan 0.000 0.392 159 N N 1.039 119.703 118.700 -0.060 0.000 1.220 159 N HA -0.295 4.445 4.740 -0.000 0.000 0.114 159 N C 0.327 175.801 175.510 -0.060 0.000 0.835 159 N CA 1.599 54.612 53.050 -0.061 0.000 0.863 159 N CB -0.718 37.734 38.487 -0.058 0.000 0.992 159 N HN 0.837 nan 8.380 nan 0.000 0.632 160 E N 0.471 120.613 120.200 -0.097 0.000 2.072 160 E HA -0.125 4.225 4.350 -0.000 0.000 0.191 160 E C 1.958 178.665 176.600 0.179 0.000 0.985 160 E CA 1.829 58.163 56.400 -0.110 0.000 0.801 160 E CB -0.169 29.361 29.700 -0.283 0.000 0.750 160 E HN 0.622 nan 8.360 nan 0.000 0.452 161 S N 0.265 116.036 115.700 0.120 0.000 2.382 161 S HA -0.102 4.368 4.470 -0.000 0.000 0.228 161 S C 2.206 176.897 174.600 0.151 0.000 1.027 161 S CA 1.018 59.312 58.200 0.155 0.000 0.991 161 S CB -0.693 62.571 63.200 0.107 0.000 0.823 161 S HN 0.313 nan 8.310 nan 0.000 0.469 162 G N 1.450 110.289 108.800 0.066 0.000 2.422 162 G HA2 0.085 4.045 3.960 -0.000 0.000 0.218 162 G HA3 0.085 4.045 3.960 -0.000 0.000 0.218 162 G C 1.618 176.501 174.900 -0.029 0.000 1.146 162 G CA 0.750 45.814 45.100 -0.060 0.000 0.769 162 G HN 0.780 nan 8.290 nan 0.000 0.547 163 A N 0.479 123.364 122.820 0.108 0.000 1.968 163 A HA 0.185 4.505 4.320 -0.000 0.000 0.217 163 A C 2.349 180.090 177.584 0.262 0.000 1.169 163 A CA 0.898 53.064 52.037 0.215 0.000 0.638 163 A CB -0.235 19.013 19.000 0.414 0.000 0.812 163 A HN 0.369 nan 8.150 nan 0.000 0.446 164 I N 0.052 120.814 120.570 0.320 0.000 2.179 164 I HA -0.251 3.919 4.170 -0.000 0.000 0.242 164 I C 2.500 178.737 176.117 0.200 0.000 1.088 164 I CA 1.355 62.788 61.300 0.223 0.000 1.357 164 I CB -0.440 37.702 38.000 0.237 0.000 1.051 164 I HN 0.373 nan 8.210 nan 0.000 0.409 165 N N 1.039 119.870 118.700 0.218 0.000 2.061 165 N HA -0.237 4.503 4.740 -0.000 0.000 0.193 165 N C 1.779 177.447 175.510 0.264 0.000 1.030 165 N CA 1.690 54.898 53.050 0.263 0.000 0.856 165 N CB -0.105 38.607 38.487 0.374 0.000 1.023 165 N HN 0.254 nan 8.380 nan 0.000 0.424 166 E N 0.697 121.061 120.200 0.274 0.000 2.038 166 E HA -0.130 4.220 4.350 -0.000 0.000 0.195 166 E C 1.922 178.600 176.600 0.130 0.000 1.000 166 E CA 1.181 57.722 56.400 0.235 0.000 0.803 166 E CB -0.611 29.179 29.700 0.149 0.000 0.750 166 E HN 0.473 nan 8.360 nan 0.000 0.448 167 A N 1.684 124.577 122.820 0.121 0.000 1.883 167 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 167 A C 2.251 179.854 177.584 0.032 0.000 1.186 167 A CA 1.305 53.387 52.037 0.074 0.000 0.624 167 A CB -0.589 18.442 19.000 0.053 0.000 0.822 167 A HN 0.171 nan 8.150 nan 0.000 0.444 168 I N 0.167 120.791 120.570 0.090 0.000 2.194 168 I HA -0.219 3.951 4.170 -0.000 0.000 0.246 168 I C 2.584 178.750 176.117 0.081 0.000 1.093 168 I CA 1.921 63.311 61.300 0.150 0.000 1.355 168 I CB -1.396 36.755 38.000 0.252 0.000 1.046 168 I HN 0.248 nan 8.210 nan 0.000 0.413 169 S N 0.349 115.959 115.700 -0.150 0.000 2.383 169 S HA -0.155 4.315 4.470 -0.000 0.000 0.227 169 S C 1.552 176.007 174.600 -0.241 0.000 1.026 169 S CA 1.122 59.047 58.200 -0.459 0.000 0.981 169 S CB -0.144 62.220 63.200 -1.392 0.000 0.818 169 S HN 0.425 nan 8.310 nan 0.000 0.472 170 D N 1.292 121.669 120.400 -0.039 0.000 2.144 170 D HA 0.021 4.661 4.640 -0.000 0.000 0.200 170 D C 1.804 178.108 176.300 0.006 0.000 0.978 170 D CA 0.715 54.795 54.000 0.134 0.000 0.833 170 D CB -0.253 40.643 40.800 0.159 0.000 0.961 170 D HN 0.354 nan 8.370 nan 0.000 0.470 171 I N -0.084 120.423 120.570 -0.105 0.000 2.133 171 I HA -0.253 3.917 4.170 -0.000 0.000 0.238 171 I C 1.991 177.890 176.117 -0.362 0.000 1.074 171 I CA 0.917 62.045 61.300 -0.286 0.000 1.342 171 I CB -0.215 37.457 38.000 -0.547 0.000 1.053 171 I HN -0.109 nan 8.210 nan 0.000 0.404 172 F N 0.859 120.780 119.950 -0.048 0.000 2.325 172 F HA -0.020 4.507 4.527 -0.000 0.000 0.299 172 F C 2.478 178.173 175.800 -0.177 0.000 1.090 172 F CA 1.114 59.059 58.000 -0.092 0.000 1.392 172 F CB -1.296 37.738 39.000 0.057 0.000 1.053 172 F HN 0.007 nan 8.300 nan 0.000 0.521 173 G N -0.764 108.062 108.800 0.044 0.000 2.418 173 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.217 173 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.217 173 G C 1.767 176.616 174.900 -0.085 0.000 1.158 173 G CA 1.542 46.648 45.100 0.011 0.000 0.771 173 G HN 0.289 nan 8.290 nan 0.000 0.545 174 T N 1.283 115.772 114.554 -0.108 0.000 2.777 174 T HA 0.012 4.362 4.350 -0.000 0.000 0.266 174 T C 2.443 177.058 174.700 -0.142 0.000 1.040 174 T CA 0.776 62.773 62.100 -0.173 0.000 1.141 174 T CB -0.187 68.548 68.868 -0.222 0.000 0.868 174 T HN 0.149 nan 8.240 nan 0.000 0.444 175 L N 0.799 121.905 121.223 -0.196 0.000 2.131 175 L HA -0.074 4.266 4.340 -0.000 0.000 0.210 175 L C 2.603 179.291 176.870 -0.303 0.000 1.092 175 L CA 0.736 55.468 54.840 -0.180 0.000 0.759 175 L CB -0.709 41.255 42.059 -0.158 0.000 0.903 175 L HN 0.147 nan 8.230 nan 0.000 0.435 176 V N -0.096 119.532 119.914 -0.477 0.000 2.307 176 V HA -0.296 3.824 4.120 -0.000 0.000 0.245 176 V C 2.488 178.512 176.094 -0.117 0.000 1.045 176 V CA 1.963 64.015 62.300 -0.413 0.000 1.024 176 V CB -0.434 31.183 31.823 -0.343 0.000 0.651 176 V HN 0.494 nan 8.190 nan 0.000 0.449 177 E N -0.330 119.773 120.200 -0.162 0.000 2.097 177 E HA -0.258 4.092 4.350 -0.000 0.000 0.196 177 E C 2.076 178.545 176.600 -0.218 0.000 1.000 177 E CA 1.814 58.084 56.400 -0.216 0.000 0.804 177 E CB -0.189 29.321 29.700 -0.317 0.000 0.740 177 E HN 0.581 nan 8.360 nan 0.000 0.454 178 F N -0.533 119.318 119.950 -0.164 0.000 2.146 178 F HA -0.165 4.362 4.527 -0.000 0.000 0.298 178 F C 2.256 178.051 175.800 -0.009 0.000 1.096 178 F CA 1.425 59.357 58.000 -0.114 0.000 1.275 178 F CB -0.692 38.211 39.000 -0.162 0.000 1.008 178 F HN 0.162 nan 8.300 nan 0.000 0.480 179 Y N 0.650 120.997 120.300 0.077 0.000 2.114 179 Y HA -0.296 4.254 4.550 -0.000 0.000 0.282 179 Y C 2.333 178.264 175.900 0.052 0.000 1.165 179 Y CA 1.502 59.650 58.100 0.081 0.000 1.148 179 Y CB -0.721 37.810 38.460 0.118 0.000 0.972 179 Y HN -0.008 nan 8.280 nan 0.000 0.504 180 A N -0.181 122.665 122.820 0.044 0.000 2.014 180 A HA -0.099 4.221 4.320 -0.000 0.000 0.218 180 A C 1.321 178.873 177.584 -0.053 0.000 1.163 180 A CA 1.104 53.127 52.037 -0.022 0.000 0.652 180 A CB -0.595 18.442 19.000 0.063 0.000 0.808 180 A HN 0.680 nan 8.150 nan 0.000 0.449 181 N N -1.519 117.143 118.700 -0.063 0.000 2.776 181 N HA -0.136 4.604 4.740 -0.000 0.000 0.249 181 N C -0.846 174.618 175.510 -0.076 0.000 1.111 181 N CA 1.058 54.067 53.050 -0.067 0.000 0.711 181 N CB -1.445 37.020 38.487 -0.036 0.000 1.065 181 N HN 0.582 nan 8.380 nan 0.000 0.556 182 K N 1.033 121.377 120.400 -0.094 0.000 2.316 182 K HA 0.241 4.561 4.320 -0.000 0.000 0.267 182 K C 0.006 176.527 176.600 -0.131 0.000 1.025 182 K CA -0.745 55.495 56.287 -0.078 0.000 0.896 182 K CB 0.656 33.136 32.500 -0.034 0.000 1.124 182 K HN 0.217 nan 8.250 nan 0.000 0.451 183 N N 2.201 120.832 118.700 -0.116 0.000 2.689 183 N HA -0.142 4.598 4.740 -0.000 0.000 0.263 183 N C -2.437 172.922 175.510 -0.250 0.000 0.987 183 N CA 0.539 53.508 53.050 -0.135 0.000 0.782 183 N CB -1.165 37.269 38.487 -0.089 0.000 0.903 183 N HN 0.477 nan 8.380 nan 0.000 0.547 184 P HA 0.294 nan 4.420 nan 0.000 0.274 184 P C -0.036 176.837 177.300 -0.712 0.000 1.237 184 P CA 0.231 62.839 63.100 -0.820 0.000 0.793 184 P CB 0.913 31.710 31.700 -1.505 0.000 0.977 185 D N -1.128 118.836 120.400 -0.727 0.000 2.779 185 D HA 0.236 4.876 4.640 -0.000 0.000 0.331 185 D C -1.161 175.012 176.300 -0.212 0.000 1.331 185 D CA -0.578 53.279 54.000 -0.237 0.000 0.866 185 D CB -0.209 40.554 40.800 -0.062 0.000 1.409 185 D HN 0.262 nan 8.370 nan 0.000 0.486 186 W N 0.205 121.591 121.300 0.142 0.000 2.966 186 W HA 0.330 4.989 4.660 -0.000 0.000 0.406 186 W C -0.083 176.471 176.519 0.058 0.000 1.027 186 W CA -0.386 57.054 57.345 0.158 0.000 1.930 186 W CB 0.652 30.234 29.460 0.203 0.000 1.144 186 W HN 0.090 nan 8.180 nan 0.000 0.626 187 E N 0.787 121.082 120.200 0.158 0.000 2.232 187 E HA 0.407 4.757 4.350 -0.000 0.000 0.264 187 E C -0.272 176.342 176.600 0.023 0.000 0.973 187 E CA -0.858 55.603 56.400 0.102 0.000 0.849 187 E CB 2.305 32.063 29.700 0.097 0.000 1.198 187 E HN -0.230 nan 8.360 nan 0.000 0.407 188 I N 0.674 121.236 120.570 -0.013 0.000 2.382 188 I HA 0.267 4.437 4.170 -0.000 0.000 0.286 188 I C 0.996 177.056 176.117 -0.094 0.000 1.002 188 I CA -0.203 61.071 61.300 -0.043 0.000 1.135 188 I CB 0.277 38.264 38.000 -0.023 0.000 1.288 188 I HN 0.872 nan 8.210 nan 0.000 0.448 189 G N 5.342 114.116 108.800 -0.044 0.000 2.141 189 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.242 189 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.242 189 G C 0.938 175.869 174.900 0.051 0.000 0.982 189 G CA 0.404 45.517 45.100 0.023 0.000 0.662 189 G HN 0.704 nan 8.290 nan 0.000 0.527 190 E N 0.995 121.199 120.200 0.006 0.000 2.160 190 E HA -0.138 4.212 4.350 -0.000 0.000 0.195 190 E C 1.292 177.930 176.600 0.064 0.000 0.991 190 E CA 1.601 58.026 56.400 0.042 0.000 0.810 190 E CB -0.402 29.311 29.700 0.022 0.000 0.742 190 E HN 0.412 nan 8.360 nan 0.000 0.466 191 D N 0.861 121.288 120.400 0.044 0.000 2.269 191 D HA -0.064 4.575 4.640 -0.000 0.000 0.208 191 D C 1.830 178.182 176.300 0.087 0.000 0.963 191 D CA 1.548 55.574 54.000 0.043 0.000 0.864 191 D CB 0.455 41.259 40.800 0.007 0.000 0.936 191 D HN 0.359 nan 8.370 nan 0.000 0.505 192 V N -3.027 116.979 119.914 0.152 0.000 3.432 192 V HA 0.240 4.360 4.120 -0.000 0.000 0.298 192 V C 0.120 176.371 176.094 0.262 0.000 1.464 192 V CA -0.687 61.752 62.300 0.231 0.000 1.046 192 V CB -0.689 31.316 31.823 0.303 0.000 0.887 192 V HN -0.125 nan 8.190 nan 0.000 0.441 193 Y N 3.672 123.940 120.300 -0.055 0.000 2.316 193 Y HA 0.473 5.023 4.550 -0.000 0.000 0.331 193 Y C 1.180 176.920 175.900 -0.267 0.000 1.083 193 Y CA 0.246 58.112 58.100 -0.391 0.000 1.206 193 Y CB 0.744 38.978 38.460 -0.377 0.000 1.195 193 Y HN 0.606 nan 8.280 nan 0.000 0.497 194 T N 5.032 119.121 114.554 -0.774 0.000 2.898 194 T HA -0.127 4.223 4.350 -0.000 0.000 0.464 194 T C -1.938 172.613 174.700 -0.248 0.000 0.778 194 T CA 0.068 61.823 62.100 -0.574 0.000 2.398 194 T CB -1.151 67.285 68.868 -0.720 0.000 1.647 194 T HN 0.651 nan 8.240 nan 0.000 0.549 195 P HA -0.018 nan 4.420 nan 0.000 0.223 195 P C 1.698 178.960 177.300 -0.063 0.000 1.144 195 P CA 1.488 64.546 63.100 -0.069 0.000 0.783 195 P CB -0.477 31.204 31.700 -0.031 0.000 0.771 196 G N -1.009 107.739 108.800 -0.087 0.000 2.880 196 G HA2 0.130 4.090 3.960 -0.000 0.000 0.209 196 G HA3 0.130 4.090 3.960 -0.000 0.000 0.209 196 G C 0.582 175.450 174.900 -0.055 0.000 1.157 196 G CA -0.024 45.040 45.100 -0.061 0.000 0.779 196 G HN 0.252 nan 8.290 nan 0.000 0.539 197 I N 0.894 121.422 120.570 -0.070 0.000 2.410 197 I HA 0.249 4.418 4.170 -0.000 0.000 0.286 197 I C -0.246 175.863 176.117 -0.014 0.000 1.009 197 I CA -0.563 60.711 61.300 -0.043 0.000 1.111 197 I CB 2.178 40.142 38.000 -0.059 0.000 1.262 197 I HN -0.199 nan 8.210 nan 0.000 0.443 198 S N 3.649 119.351 115.700 0.004 0.000 2.564 198 S HA 0.389 4.859 4.470 -0.000 0.000 0.278 198 S C 1.069 175.694 174.600 0.041 0.000 1.333 198 S CA 0.844 59.055 58.200 0.019 0.000 1.048 198 S CB 0.953 64.162 63.200 0.015 0.000 0.900 198 S HN 1.095 nan 8.310 nan 0.000 0.505 199 G N 2.865 111.697 108.800 0.053 0.000 2.162 199 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.260 199 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.260 199 G C -0.222 174.750 174.900 0.120 0.000 0.976 199 G CA 0.353 45.495 45.100 0.070 0.000 0.655 199 G HN 0.799 nan 8.290 nan 0.000 0.533 200 D N 0.091 120.586 120.400 0.157 0.000 2.440 200 D HA 0.804 5.444 4.640 -0.000 0.000 0.258 200 D C 0.486 176.901 176.300 0.191 0.000 1.092 200 D CA 0.100 54.258 54.000 0.263 0.000 1.016 200 D CB 1.514 42.499 40.800 0.308 0.000 1.141 200 D HN 0.958 nan 8.370 nan 0.000 0.552 201 S N -1.042 114.638 115.700 -0.032 0.000 2.757 201 S HA 0.282 4.752 4.470 -0.000 0.000 0.285 201 S C 0.250 174.122 174.600 -1.214 0.000 1.196 201 S CA -0.762 57.168 58.200 -0.450 0.000 0.856 201 S CB 0.632 63.702 63.200 -0.217 0.000 1.212 201 S HN 0.239 nan 8.310 nan 0.000 0.516 202 L N 0.627 121.194 121.223 -1.092 0.000 2.131 202 L HA 0.466 4.806 4.340 -0.000 0.000 0.206 202 L C 0.931 177.339 176.870 -0.770 0.000 1.087 202 L CA 1.564 55.817 54.840 -0.979 0.000 0.767 202 L CB -0.758 40.979 42.059 -0.537 0.000 0.917 202 L HN 0.672 nan 8.230 nan 0.000 0.441 203 R N -2.120 118.075 120.500 -0.509 0.000 2.680 203 R HA 0.415 4.755 4.340 -0.000 0.000 0.269 203 R C -1.165 175.207 176.300 0.120 0.000 1.026 203 R CA -0.429 55.604 56.100 -0.112 0.000 0.889 203 R CB 2.021 32.318 30.300 -0.005 0.000 1.241 203 R HN -0.092 nan 8.270 nan 0.000 0.463 204 S N 1.561 117.436 115.700 0.292 0.000 2.502 204 S HA 0.356 4.825 4.470 -0.000 0.000 0.304 204 S C 0.654 175.313 174.600 0.098 0.000 1.097 204 S CA -0.614 57.707 58.200 0.201 0.000 1.045 204 S CB 1.347 64.645 63.200 0.164 0.000 1.019 204 S HN 0.659 nan 8.310 nan 0.000 0.481 205 M N 2.884 122.544 119.600 0.100 0.000 2.357 205 M HA 0.006 4.486 4.480 -0.000 0.000 0.266 205 M C 2.251 178.429 176.300 -0.203 0.000 1.095 205 M CA 1.011 56.348 55.300 0.062 0.000 1.156 205 M CB -0.351 32.417 32.600 0.281 0.000 1.365 205 M HN 0.810 nan 8.290 nan 0.000 0.447 206 S N -0.705 114.740 115.700 -0.426 0.000 2.428 206 S HA -0.090 4.379 4.470 -0.000 0.000 0.230 206 S C 0.651 174.869 174.600 -0.636 0.000 1.014 206 S CA 1.045 58.553 58.200 -1.153 0.000 0.957 206 S CB -0.092 62.394 63.200 -1.190 0.000 0.784 206 S HN 0.406 nan 8.310 nan 0.000 0.499 207 D N 0.855 121.066 120.400 -0.314 0.000 2.714 207 D HA 0.395 5.035 4.640 -0.000 0.000 0.264 207 D C -2.508 173.731 176.300 -0.101 0.000 1.231 207 D CA -2.060 51.822 54.000 -0.197 0.000 0.802 207 D CB 1.240 41.928 40.800 -0.186 0.000 1.319 207 D HN -0.082 nan 8.370 nan 0.000 0.528 208 P HA -0.121 nan 4.420 nan 0.000 0.217 208 P C 1.229 178.554 177.300 0.043 0.000 1.148 208 P CA 1.287 64.411 63.100 0.039 0.000 0.828 208 P CB 0.294 32.030 31.700 0.061 0.000 0.783 209 A N -0.262 122.567 122.820 0.015 0.000 2.070 209 A HA -0.209 4.111 4.320 -0.000 0.000 0.220 209 A C 2.219 179.761 177.584 -0.070 0.000 1.159 209 A CA 1.407 53.451 52.037 0.011 0.000 0.656 209 A CB -1.162 17.857 19.000 0.032 0.000 0.800 209 A HN 0.128 nan 8.150 nan 0.000 0.453 210 K N -1.401 118.890 120.400 -0.183 0.000 2.127 210 K HA -0.212 4.108 4.320 -0.000 0.000 0.208 210 K C 0.344 176.631 176.600 -0.522 0.000 1.047 210 K CA 1.890 57.925 56.287 -0.420 0.000 0.927 210 K CB -0.242 31.867 32.500 -0.652 0.000 0.716 210 K HN 0.602 nan 8.250 nan 0.000 0.450 211 Y N -0.970 119.330 120.300 -0.000 0.000 2.636 211 Y HA 0.286 4.836 4.550 -0.000 0.000 0.260 211 Y C 0.958 176.862 175.900 0.007 0.000 1.177 211 Y CA -0.029 58.071 58.100 -0.000 0.000 1.209 211 Y CB 1.118 39.568 38.460 -0.017 0.000 1.166 211 Y HN 0.268 nan 8.280 nan 0.000 0.531 212 G N -0.213 108.640 108.800 0.089 0.000 2.141 212 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.242 212 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.242 212 G C -0.330 174.619 174.900 0.083 0.000 0.982 212 G CA -0.072 45.073 45.100 0.074 0.000 0.662 212 G HN 0.265 nan 8.290 nan 0.000 0.527 213 D N 1.519 121.981 120.400 0.103 0.000 2.225 213 D HA 0.453 5.093 4.640 -0.000 0.000 0.249 213 D C -2.008 174.365 176.300 0.122 0.000 1.052 213 D CA -1.173 52.893 54.000 0.110 0.000 0.909 213 D CB 1.602 42.477 40.800 0.125 0.000 1.186 213 D HN 0.141 nan 8.370 nan 0.000 0.431 214 P HA 0.059 nan 4.420 nan 0.000 0.268 214 P C -0.151 177.270 177.300 0.202 0.000 1.205 214 P CA -0.131 63.073 63.100 0.174 0.000 0.771 214 P CB 0.718 32.522 31.700 0.173 0.000 0.858 215 D N -0.437 120.128 120.400 0.275 0.000 2.535 215 D HA 0.104 4.744 4.640 -0.000 0.000 0.229 215 D C 0.052 176.672 176.300 0.535 0.000 1.238 215 D CA 0.037 54.239 54.000 0.337 0.000 0.824 215 D CB -0.245 40.764 40.800 0.350 0.000 1.045 215 D HN 0.427 nan 8.370 nan 0.000 0.500 216 H N -0.852 118.391 119.070 0.287 0.000 3.112 216 H HA 0.040 4.596 4.556 -0.000 0.000 0.347 216 H C -0.789 174.662 175.328 0.204 0.000 1.188 216 H CA -0.565 55.613 56.048 0.215 0.000 1.240 216 H CB 1.153 30.884 29.762 -0.052 0.000 1.920 216 H HN -0.170 nan 8.280 nan 0.000 0.535 217 Y N 3.147 123.321 120.300 -0.210 0.000 2.207 217 Y HA -0.269 4.281 4.550 -0.000 0.000 0.287 217 Y C 2.496 178.449 175.900 0.088 0.000 1.156 217 Y CA 2.608 60.707 58.100 -0.003 0.000 1.182 217 Y CB 0.101 38.531 38.460 -0.050 0.000 0.979 217 Y HN 0.586 nan 8.280 nan 0.000 0.521 218 S N -0.776 115.101 115.700 0.296 0.000 2.507 218 S HA -0.127 4.343 4.470 -0.000 0.000 0.235 218 S C 1.365 176.000 174.600 0.057 0.000 0.988 218 S CA 1.027 59.329 58.200 0.170 0.000 0.944 218 S CB -0.378 62.944 63.200 0.203 0.000 0.762 218 S HN 0.521 nan 8.310 nan 0.000 0.526 219 K N 1.522 121.974 120.400 0.088 0.000 2.397 219 K HA 0.149 4.469 4.320 -0.000 0.000 0.202 219 K C 0.413 177.034 176.600 0.035 0.000 1.022 219 K CA -0.385 55.941 56.287 0.064 0.000 1.141 219 K CB 0.252 32.824 32.500 0.120 0.000 0.857 219 K HN 0.563 nan 8.250 nan 0.000 0.514 220 R N 0.711 121.165 120.500 -0.077 0.000 2.698 220 R HA -0.046 4.294 4.340 -0.000 0.000 0.266 220 R C -0.629 175.655 176.300 -0.026 0.000 1.026 220 R CA -0.206 55.833 56.100 -0.101 0.000 1.102 220 R CB 0.073 30.140 30.300 -0.387 0.000 0.978 220 R HN -0.023 nan 8.270 nan 0.000 0.436 221 Y N 2.488 122.744 120.300 -0.072 0.000 2.359 221 Y HA 0.106 4.655 4.550 -0.000 0.000 0.334 221 Y C 0.579 176.429 175.900 -0.084 0.000 1.058 221 Y CA 0.332 58.401 58.100 -0.052 0.000 1.244 221 Y CB 1.302 39.755 38.460 -0.011 0.000 1.187 221 Y HN 0.845 nan 8.280 nan 0.000 0.510 222 T N 1.465 115.596 114.554 -0.704 0.000 3.084 222 T HA 0.391 4.741 4.350 -0.000 0.000 0.270 222 T C 0.801 175.113 174.700 -0.646 0.000 1.008 222 T CA 0.103 61.887 62.100 -0.527 0.000 0.900 222 T CB -0.307 68.375 68.868 -0.309 0.000 1.084 222 T HN 0.745 nan 8.240 nan 0.000 0.538 223 G N 1.487 109.527 108.800 -1.268 0.000 2.516 223 G HA2 0.391 4.351 3.960 -0.000 0.000 0.276 223 G HA3 0.391 4.351 3.960 -0.000 0.000 0.276 223 G C 1.030 175.766 174.900 -0.274 0.000 1.390 223 G CA 0.303 44.972 45.100 -0.719 0.000 1.050 223 G HN 0.359 nan 8.290 nan 0.000 0.519 224 T N -2.969 111.603 114.554 0.030 0.000 3.014 224 T HA 0.175 4.525 4.350 -0.000 0.000 0.250 224 T C 0.996 175.803 174.700 0.179 0.000 1.060 224 T CA 0.126 62.280 62.100 0.089 0.000 1.040 224 T CB -0.082 68.813 68.868 0.045 0.000 0.971 224 T HN 0.484 nan 8.240 nan 0.000 0.497 225 Q N 1.661 121.626 119.800 0.276 0.000 2.479 225 Q HA 0.184 4.524 4.340 -0.000 0.000 0.267 225 Q C 0.050 176.133 176.000 0.138 0.000 1.071 225 Q CA 0.548 56.450 55.803 0.164 0.000 0.935 225 Q CB 0.072 28.861 28.738 0.085 0.000 1.295 225 Q HN 0.375 nan 8.270 nan 0.000 0.476 226 D N 1.263 121.712 120.400 0.083 0.000 2.708 226 D HA -0.247 4.393 4.640 -0.000 0.000 0.236 226 D C -1.137 175.210 176.300 0.078 0.000 1.146 226 D CA 1.137 55.195 54.000 0.097 0.000 0.662 226 D CB -1.734 39.108 40.800 0.071 0.000 1.059 226 D HN 0.888 nan 8.370 nan 0.000 0.428 227 N N -1.013 117.729 118.700 0.070 0.000 2.725 227 N HA -0.160 4.580 4.740 -0.000 0.000 0.251 227 N C 0.823 176.345 175.510 0.019 0.000 1.031 227 N CA 1.370 54.437 53.050 0.027 0.000 0.720 227 N CB -1.192 37.277 38.487 -0.031 0.000 0.930 227 N HN 0.876 nan 8.380 nan 0.000 0.543 228 G N -1.403 107.455 108.800 0.097 0.000 2.176 228 G HA2 0.058 4.018 3.960 -0.000 0.000 0.252 228 G HA3 0.058 4.018 3.960 -0.000 0.000 0.252 228 G C 0.847 175.868 174.900 0.201 0.000 1.024 228 G CA 0.623 45.794 45.100 0.117 0.000 0.755 228 G HN 1.632 nan 8.290 nan 0.000 0.507 229 G N -2.428 106.514 108.800 0.236 0.000 2.171 229 G HA2 -0.007 3.952 3.960 -0.000 0.000 0.238 229 G HA3 -0.007 3.952 3.960 -0.000 0.000 0.238 229 G C 1.649 176.595 174.900 0.077 0.000 1.039 229 G CA 1.377 46.594 45.100 0.194 0.000 0.759 229 G HN 2.148 nan 8.290 nan 0.000 0.501 230 V N -3.237 116.650 119.914 -0.045 0.000 2.490 230 V HA -0.103 4.017 4.120 -0.000 0.000 0.250 230 V C 1.975 177.973 176.094 -0.161 0.000 1.061 230 V CA 2.584 64.767 62.300 -0.196 0.000 1.064 230 V CB -0.673 30.797 31.823 -0.589 0.000 0.670 230 V HN 0.525 nan 8.190 nan 0.000 0.461 231 H N -0.918 118.175 119.070 0.039 0.000 2.539 231 H HA 0.435 4.991 4.556 -0.000 0.000 0.269 231 H C 1.730 177.098 175.328 0.066 0.000 0.980 231 H CA 0.946 57.043 56.048 0.081 0.000 1.152 231 H CB 0.254 30.058 29.762 0.070 0.000 1.407 231 H HN 0.437 nan 8.280 nan 0.000 0.564 232 I N -0.348 120.306 120.570 0.141 0.000 2.962 232 I HA -0.090 4.080 4.170 -0.000 0.000 0.246 232 I C 1.440 177.649 176.117 0.153 0.000 1.091 232 I CA 0.184 61.546 61.300 0.103 0.000 1.469 232 I CB 0.120 38.118 38.000 -0.004 0.000 1.324 232 I HN 0.107 nan 8.210 nan 0.000 0.461 233 N N 1.177 119.989 118.700 0.187 0.000 2.453 233 N HA -0.123 4.617 4.740 -0.000 0.000 0.183 233 N C 1.893 177.613 175.510 0.350 0.000 1.041 233 N CA 1.440 54.655 53.050 0.275 0.000 0.900 233 N CB -0.357 38.284 38.487 0.256 0.000 0.961 233 N HN 0.376 nan 8.380 nan 0.000 0.443 234 S N -0.271 115.577 115.700 0.247 0.000 2.419 234 S HA -0.108 4.362 4.470 -0.000 0.000 0.235 234 S C 2.159 176.837 174.600 0.129 0.000 1.019 234 S CA 1.151 59.460 58.200 0.182 0.000 0.982 234 S CB -1.008 62.285 63.200 0.154 0.000 0.789 234 S HN 0.350 nan 8.310 nan 0.000 0.490 235 G N 2.023 110.911 108.800 0.146 0.000 2.469 235 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.220 235 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.220 235 G C 1.326 176.278 174.900 0.086 0.000 1.136 235 G CA 1.084 46.252 45.100 0.112 0.000 0.759 235 G HN 0.601 nan 8.290 nan 0.000 0.562 236 I N 0.647 121.297 120.570 0.133 0.000 2.179 236 I HA -0.131 4.039 4.170 -0.000 0.000 0.242 236 I C 2.452 178.536 176.117 -0.055 0.000 1.088 236 I CA 0.639 62.008 61.300 0.115 0.000 1.357 236 I CB -0.087 38.099 38.000 0.310 0.000 1.051 236 I HN 0.080 nan 8.210 nan 0.000 0.409 237 I N 0.477 120.961 120.570 -0.142 0.000 2.333 237 I HA -0.178 3.992 4.170 -0.000 0.000 0.246 237 I C 2.146 178.182 176.117 -0.135 0.000 1.106 237 I CA 1.264 62.447 61.300 -0.195 0.000 1.411 237 I CB -1.688 36.185 38.000 -0.212 0.000 1.082 237 I HN 0.270 nan 8.210 nan 0.000 0.420 238 N N 1.549 120.210 118.700 -0.066 0.000 2.104 238 N HA -0.236 4.504 4.740 -0.000 0.000 0.190 238 N C 1.834 177.299 175.510 -0.076 0.000 1.024 238 N CA 1.343 54.366 53.050 -0.045 0.000 0.853 238 N CB -0.335 38.170 38.487 0.030 0.000 1.008 238 N HN 0.281 nan 8.380 nan 0.000 0.424 239 K N 1.071 121.411 120.400 -0.099 0.000 2.057 239 K HA 0.074 4.394 4.320 -0.000 0.000 0.207 239 K C 1.799 178.282 176.600 -0.194 0.000 1.049 239 K CA 1.306 57.498 56.287 -0.159 0.000 0.931 239 K CB -0.558 31.817 32.500 -0.208 0.000 0.714 239 K HN 0.113 nan 8.250 nan 0.000 0.440 240 A N 0.518 123.184 122.820 -0.257 0.000 1.902 240 A HA -0.072 4.248 4.320 -0.000 0.000 0.217 240 A C 2.371 179.759 177.584 -0.326 0.000 1.181 240 A CA 2.072 53.872 52.037 -0.394 0.000 0.623 240 A CB -1.061 17.468 19.000 -0.785 0.000 0.818 240 A HN 0.441 nan 8.150 nan 0.000 0.443 241 A N -1.553 121.092 122.820 -0.292 0.000 1.898 241 A HA -0.072 4.248 4.320 -0.000 0.000 0.216 241 A C 2.121 179.533 177.584 -0.287 0.000 1.181 241 A CA 1.565 53.398 52.037 -0.340 0.000 0.620 241 A CB -0.864 17.817 19.000 -0.531 0.000 0.819 241 A HN 0.737 nan 8.150 nan 0.000 0.442 242 Y N 0.674 120.733 120.300 -0.403 0.000 2.114 242 Y HA -0.240 4.310 4.550 -0.000 0.000 0.282 242 Y C 1.936 177.504 175.900 -0.554 0.000 1.165 242 Y CA 2.082 59.765 58.100 -0.694 0.000 1.148 242 Y CB -0.312 37.774 38.460 -0.625 0.000 0.972 242 Y HN 0.229 nan 8.280 nan 0.000 0.504 243 L N -0.477 120.530 121.223 -0.361 0.000 2.056 243 L HA -0.227 4.113 4.340 -0.000 0.000 0.207 243 L C 2.439 179.112 176.870 -0.330 0.000 1.078 243 L CA 1.482 56.120 54.840 -0.336 0.000 0.749 243 L CB -0.553 41.399 42.059 -0.177 0.000 0.901 243 L HN 0.273 nan 8.230 nan 0.000 0.433 244 I N -1.047 119.371 120.570 -0.254 0.000 2.208 244 I HA -0.317 3.853 4.170 -0.000 0.000 0.245 244 I C 2.814 178.809 176.117 -0.202 0.000 1.097 244 I CA 1.434 62.642 61.300 -0.153 0.000 1.363 244 I CB -0.286 37.703 38.000 -0.019 0.000 1.051 244 I HN 0.212 nan 8.210 nan 0.000 0.413 245 S N -0.137 115.379 115.700 -0.306 0.000 2.357 245 S HA -0.128 4.342 4.470 -0.000 0.000 0.221 245 S C 1.955 176.326 174.600 -0.382 0.000 1.031 245 S CA 1.109 59.139 58.200 -0.284 0.000 0.982 245 S CB 0.063 63.137 63.200 -0.209 0.000 0.853 245 S HN 0.362 nan 8.310 nan 0.000 0.458 246 Q N 0.139 119.536 119.800 -0.671 0.000 2.392 246 Q HA 0.325 4.665 4.340 -0.000 0.000 0.219 246 Q C 1.228 176.959 176.000 -0.448 0.000 0.895 246 Q CA 0.641 56.053 55.803 -0.652 0.000 0.929 246 Q CB 0.087 28.133 28.738 -1.154 0.000 1.077 246 Q HN 0.609 nan 8.270 nan 0.000 0.532 247 G N 0.031 108.586 108.800 -0.408 0.000 2.829 247 G HA2 0.161 4.121 3.960 -0.000 0.000 0.628 247 G HA3 0.161 4.121 3.960 -0.000 0.000 0.628 247 G C 0.025 174.811 174.900 -0.190 0.000 1.412 247 G CA -0.042 44.916 45.100 -0.237 0.000 0.864 247 G HN 0.741 nan 8.290 nan 0.000 0.544 248 G N -2.222 106.525 108.800 -0.089 0.000 2.359 248 G HA2 0.622 4.582 3.960 -0.000 0.000 0.314 248 G HA3 0.622 4.582 3.960 -0.000 0.000 0.314 248 G C -0.686 174.221 174.900 0.011 0.000 1.364 248 G CA 0.488 45.572 45.100 -0.026 0.000 0.978 248 G HN 1.781 nan 8.290 nan 0.000 0.615 249 T N 0.361 114.935 114.554 0.032 0.000 2.758 249 T HA 0.610 4.959 4.350 -0.000 0.000 0.285 249 T C -0.751 174.006 174.700 0.095 0.000 0.981 249 T CA -0.161 61.971 62.100 0.053 0.000 0.965 249 T CB 1.252 70.133 68.868 0.022 0.000 0.927 249 T HN 0.838 nan 8.240 nan 0.000 0.448 250 H N 1.905 120.981 119.070 0.009 0.000 2.744 250 H HA 0.327 4.883 4.556 -0.000 0.000 0.339 250 H C -0.799 174.598 175.328 0.115 0.000 1.004 250 H CA -1.002 55.045 56.048 -0.001 0.000 1.257 250 H CB 0.172 29.967 29.762 0.055 0.000 1.552 250 H HN 0.672 nan 8.280 nan 0.000 0.522 251 Y N 3.401 123.506 120.300 -0.325 0.000 3.054 251 Y HA -0.266 4.284 4.550 -0.000 0.000 0.210 251 Y C 1.682 177.525 175.900 -0.095 0.000 1.212 251 Y CA 1.728 59.686 58.100 -0.238 0.000 1.118 251 Y CB -1.515 36.753 38.460 -0.320 0.000 1.292 251 Y HN 1.125 nan 8.280 nan 0.000 0.533 252 G N -2.318 106.504 108.800 0.036 0.000 2.205 252 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.261 252 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.261 252 G C -0.095 174.839 174.900 0.056 0.000 0.980 252 G CA -0.043 45.081 45.100 0.041 0.000 0.632 252 G HN 0.639 nan 8.290 nan 0.000 0.533 253 V N 1.805 121.771 119.914 0.087 0.000 2.370 253 V HA 0.620 4.740 4.120 -0.000 0.000 0.279 253 V C 0.556 176.698 176.094 0.079 0.000 1.029 253 V CA -0.229 62.124 62.300 0.089 0.000 0.870 253 V CB 1.619 33.515 31.823 0.122 0.000 0.984 253 V HN 0.303 nan 8.190 nan 0.000 0.451 254 S N 3.964 119.693 115.700 0.048 0.000 2.537 254 S HA 0.612 5.082 4.470 -0.000 0.000 0.275 254 S C -0.237 174.375 174.600 0.019 0.000 1.272 254 S CA -0.457 57.760 58.200 0.029 0.000 1.050 254 S CB 1.424 64.632 63.200 0.014 0.000 0.961 254 S HN 0.499 nan 8.310 nan 0.000 0.496 255 V N 3.657 123.571 119.914 -0.001 0.000 2.588 255 V HA 0.366 4.486 4.120 -0.000 0.000 0.304 255 V C -0.284 175.779 176.094 -0.051 0.000 1.042 255 V CA -0.880 61.406 62.300 -0.024 0.000 0.877 255 V CB 1.823 33.620 31.823 -0.042 0.000 0.996 255 V HN 0.640 nan 8.190 nan 0.000 0.425 256 V N 3.860 123.744 119.914 -0.049 0.000 2.455 256 V HA 0.470 4.590 4.120 -0.000 0.000 0.273 256 V C 1.110 177.148 176.094 -0.092 0.000 1.045 256 V CA 0.010 62.272 62.300 -0.064 0.000 0.976 256 V CB 1.129 32.923 31.823 -0.048 0.000 0.993 256 V HN 1.010 nan 8.190 nan 0.000 0.475 257 G N 4.033 112.759 108.800 -0.123 0.000 2.432 257 G HA2 0.458 4.417 3.960 -0.000 0.000 0.257 257 G HA3 0.458 4.417 3.960 -0.000 0.000 0.257 257 G C 0.590 175.413 174.900 -0.128 0.000 1.238 257 G CA -0.382 44.622 45.100 -0.160 0.000 0.838 257 G HN 0.973 nan 8.290 nan 0.000 0.547 258 I N -0.213 120.280 120.570 -0.128 0.000 4.082 258 I HA 0.550 4.720 4.170 -0.000 0.000 0.337 258 I C 0.801 176.854 176.117 -0.106 0.000 1.352 258 I CA 0.075 61.303 61.300 -0.120 0.000 1.097 258 I CB -0.005 37.913 38.000 -0.137 0.000 1.048 258 I HN 0.912 nan 8.210 nan 0.000 0.393 259 G N 1.931 110.667 108.800 -0.106 0.000 2.662 259 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.686 259 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.686 259 G C 0.083 174.953 174.900 -0.051 0.000 1.271 259 G CA -0.234 44.815 45.100 -0.084 0.000 0.816 259 G HN 0.291 nan 8.290 nan 0.000 0.608 260 R N -0.104 120.365 120.500 -0.052 0.000 2.081 260 R HA -0.057 4.283 4.340 -0.000 0.000 0.235 260 R C 2.060 178.379 176.300 0.030 0.000 1.131 260 R CA 1.900 57.978 56.100 -0.037 0.000 0.960 260 R CB -0.229 29.968 30.300 -0.173 0.000 0.856 260 R HN 0.616 nan 8.270 nan 0.000 0.436 261 D N 0.627 121.051 120.400 0.040 0.000 2.097 261 D HA -0.140 4.500 4.640 -0.000 0.000 0.195 261 D C 1.712 178.098 176.300 0.143 0.000 0.989 261 D CA 1.342 55.395 54.000 0.089 0.000 0.827 261 D CB -0.068 40.770 40.800 0.064 0.000 0.966 261 D HN 0.205 nan 8.370 nan 0.000 0.456 262 K N 0.101 120.567 120.400 0.109 0.000 2.057 262 K HA -0.090 4.230 4.320 -0.000 0.000 0.206 262 K C 2.125 178.859 176.600 0.223 0.000 1.050 262 K CA 0.315 56.700 56.287 0.164 0.000 0.935 262 K CB -0.218 32.262 32.500 -0.034 0.000 0.715 262 K HN 0.042 nan 8.250 nan 0.000 0.439 263 L N 1.193 122.509 121.223 0.155 0.000 2.012 263 L HA -0.126 4.214 4.340 -0.000 0.000 0.210 263 L C 2.158 179.192 176.870 0.273 0.000 1.073 263 L CA 2.223 57.176 54.840 0.188 0.000 0.748 263 L CB -1.043 41.045 42.059 0.048 0.000 0.891 263 L HN 0.192 nan 8.230 nan 0.000 0.431 264 G N -0.847 108.103 108.800 0.250 0.000 2.440 264 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.218 264 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.218 264 G C 1.687 176.958 174.900 0.618 0.000 1.154 264 G CA 1.035 46.401 45.100 0.444 0.000 0.767 264 G HN 0.442 nan 8.290 nan 0.000 0.552 265 K N -0.123 120.565 120.400 0.481 0.000 2.026 265 K HA 0.039 4.359 4.320 -0.000 0.000 0.208 265 K C 2.455 179.297 176.600 0.404 0.000 1.048 265 K CA 1.075 57.623 56.287 0.436 0.000 0.929 265 K CB -0.247 32.457 32.500 0.339 0.000 0.713 265 K HN 0.336 nan 8.250 nan 0.000 0.439 266 I N -0.237 120.573 120.570 0.400 0.000 2.179 266 I HA -0.252 3.918 4.170 -0.000 0.000 0.242 266 I C 1.902 178.187 176.117 0.280 0.000 1.088 266 I CA 1.302 62.790 61.300 0.313 0.000 1.357 266 I CB -0.184 38.007 38.000 0.318 0.000 1.051 266 I HN 0.045 nan 8.210 nan 0.000 0.409 267 F N -0.474 119.636 119.950 0.267 0.000 2.259 267 F HA -0.183 4.344 4.527 -0.000 0.000 0.298 267 F C 2.401 178.443 175.800 0.403 0.000 1.088 267 F CA 1.177 59.346 58.000 0.281 0.000 1.358 267 F CB -0.634 38.462 39.000 0.159 0.000 1.040 267 F HN 0.006 nan 8.300 nan 0.000 0.505 268 Y N 0.822 121.435 120.300 0.521 0.000 2.181 268 Y HA -0.227 4.323 4.550 -0.000 0.000 0.288 268 Y C 2.722 178.672 175.900 0.084 0.000 1.146 268 Y CA 1.812 60.004 58.100 0.153 0.000 1.164 268 Y CB -0.384 37.918 38.460 -0.263 0.000 0.982 268 Y HN -0.083 nan 8.280 nan 0.000 0.515 269 R N 0.080 120.680 120.500 0.166 0.000 2.073 269 R HA -0.158 4.182 4.340 -0.000 0.000 0.234 269 R C 2.414 178.748 176.300 0.057 0.000 1.134 269 R CA 1.355 57.501 56.100 0.078 0.000 0.952 269 R CB -0.608 29.790 30.300 0.164 0.000 0.850 269 R HN 0.413 nan 8.270 nan 0.000 0.433 270 A N 1.276 124.150 122.820 0.090 0.000 1.873 270 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 270 A C 2.057 179.656 177.584 0.024 0.000 1.193 270 A CA 1.568 53.651 52.037 0.077 0.000 0.629 270 A CB -0.825 18.098 19.000 -0.129 0.000 0.826 270 A HN 0.402 nan 8.150 nan 0.000 0.447 271 L N 0.346 121.559 121.223 -0.017 0.000 2.013 271 L HA -0.158 4.182 4.340 -0.000 0.000 0.212 271 L C 2.588 179.358 176.870 -0.167 0.000 1.073 271 L CA 3.108 57.912 54.840 -0.060 0.000 0.753 271 L CB -0.806 41.219 42.059 -0.056 0.000 0.890 271 L HN 0.597 nan 8.230 nan 0.000 0.432 272 T N -5.353 109.018 114.554 -0.305 0.000 3.037 272 T HA 0.059 4.409 4.350 -0.000 0.000 0.251 272 T C 1.537 176.081 174.700 -0.259 0.000 1.079 272 T CA 0.190 62.088 62.100 -0.337 0.000 1.067 272 T CB 0.127 68.656 68.868 -0.564 0.000 0.948 272 T HN 0.352 nan 8.240 nan 0.000 0.496 273 Q N -0.987 118.645 119.800 -0.280 0.000 2.369 273 Q HA 0.291 4.631 4.340 -0.000 0.000 0.254 273 Q C 0.597 176.221 176.000 -0.625 0.000 0.858 273 Q CA 0.536 56.047 55.803 -0.487 0.000 0.961 273 Q CB 0.511 28.831 28.738 -0.696 0.000 1.119 273 Q HN 0.629 nan 8.270 nan 0.000 0.538 274 Y N -0.377 119.875 120.300 -0.080 0.000 2.652 274 Y HA 0.280 4.830 4.550 -0.000 0.000 0.275 274 Y C 0.857 176.720 175.900 -0.061 0.000 1.133 274 Y CA -0.316 57.742 58.100 -0.071 0.000 1.246 274 Y CB 0.780 39.189 38.460 -0.085 0.000 1.334 274 Y HN -0.137 nan 8.280 nan 0.000 0.493 275 L N 1.469 122.740 121.223 0.081 0.000 2.417 275 L HA 0.347 4.687 4.340 -0.000 0.000 0.268 275 L C 0.599 177.484 176.870 0.025 0.000 1.158 275 L CA -0.086 54.782 54.840 0.048 0.000 0.819 275 L CB 0.844 42.929 42.059 0.044 0.000 1.112 275 L HN 0.169 nan 8.230 nan 0.000 0.458 276 T N -1.734 112.839 114.554 0.032 0.000 2.888 276 T HA 0.424 4.774 4.350 -0.000 0.000 0.288 276 T C -2.282 172.440 174.700 0.037 0.000 1.063 276 T CA -1.857 60.257 62.100 0.023 0.000 1.010 276 T CB 1.874 70.754 68.868 0.020 0.000 1.214 276 T HN 0.213 nan 8.240 nan 0.000 0.533 277 P HA -0.033 nan 4.420 nan 0.000 0.219 277 P C 1.242 178.573 177.300 0.051 0.000 1.146 277 P CA 1.379 64.505 63.100 0.042 0.000 0.808 277 P CB -0.108 31.610 31.700 0.029 0.000 0.779 278 T N -6.138 108.442 114.554 0.043 0.000 3.134 278 T HA 0.224 4.574 4.350 -0.000 0.000 0.260 278 T C 0.607 175.338 174.700 0.051 0.000 1.027 278 T CA -0.348 61.777 62.100 0.042 0.000 0.913 278 T CB -0.696 68.189 68.868 0.028 0.000 1.046 278 T HN -0.197 nan 8.240 nan 0.000 0.553 279 S N 4.102 119.839 115.700 0.062 0.000 2.575 279 S HA 0.198 4.668 4.470 -0.000 0.000 0.295 279 S C 0.675 175.341 174.600 0.110 0.000 1.267 279 S CA -0.453 57.790 58.200 0.072 0.000 1.074 279 S CB -0.061 63.183 63.200 0.074 0.000 0.829 279 S HN 0.871 nan 8.310 nan 0.000 0.497 280 N N 1.771 120.533 118.700 0.103 0.000 2.538 280 N HA 0.341 5.081 4.740 -0.000 0.000 0.292 280 N C 0.496 176.181 175.510 0.292 0.000 1.262 280 N CA -0.758 52.386 53.050 0.157 0.000 0.976 280 N CB -0.178 38.350 38.487 0.068 0.000 1.161 280 N HN 0.272 nan 8.380 nan 0.000 0.598 281 F N -0.584 119.398 119.950 0.053 0.000 2.134 281 F HA -0.090 4.437 4.527 -0.000 0.000 0.299 281 F C 2.746 178.502 175.800 -0.073 0.000 1.097 281 F CA 1.169 59.199 58.000 0.050 0.000 1.264 281 F CB -1.217 37.849 39.000 0.110 0.000 1.001 281 F HN 0.616 nan 8.300 nan 0.000 0.479 282 S N -0.482 115.266 115.700 0.079 0.000 2.382 282 S HA -0.224 4.246 4.470 -0.000 0.000 0.228 282 S C 1.945 176.478 174.600 -0.111 0.000 1.027 282 S CA 1.450 59.608 58.200 -0.069 0.000 0.991 282 S CB -0.242 62.910 63.200 -0.081 0.000 0.823 282 S HN 0.506 nan 8.310 nan 0.000 0.469 283 Q N -0.030 119.740 119.800 -0.050 0.000 2.167 283 Q HA -0.024 4.316 4.340 -0.000 0.000 0.202 283 Q C 2.162 178.088 176.000 -0.123 0.000 0.970 283 Q CA 1.280 57.040 55.803 -0.072 0.000 0.855 283 Q CB -0.289 28.439 28.738 -0.016 0.000 0.911 283 Q HN 0.513 nan 8.270 nan 0.000 0.438 284 L N 1.113 122.274 121.223 -0.104 0.000 2.017 284 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 284 L C 2.362 178.944 176.870 -0.479 0.000 1.073 284 L CA 1.838 56.566 54.840 -0.186 0.000 0.745 284 L CB -0.445 41.581 42.059 -0.055 0.000 0.894 284 L HN 0.067 nan 8.230 nan 0.000 0.432 285 R N -0.367 119.699 120.500 -0.724 0.000 2.083 285 R HA -0.204 4.136 4.340 -0.000 0.000 0.237 285 R C 2.125 178.049 176.300 -0.627 0.000 1.137 285 R CA 1.699 57.090 56.100 -1.182 0.000 0.951 285 R CB -0.528 29.200 30.300 -0.955 0.000 0.851 285 R HN 0.518 nan 8.270 nan 0.000 0.434 286 A N 0.639 123.220 122.820 -0.398 0.000 1.933 286 A HA -0.089 4.231 4.320 -0.000 0.000 0.218 286 A C 2.367 179.742 177.584 -0.347 0.000 1.175 286 A CA 1.691 53.547 52.037 -0.301 0.000 0.628 286 A CB -0.712 18.162 19.000 -0.211 0.000 0.814 286 A HN 0.584 nan 8.150 nan 0.000 0.444 287 A N -0.187 122.432 122.820 -0.337 0.000 1.898 287 A HA 0.195 4.515 4.320 -0.000 0.000 0.216 287 A C 2.502 179.850 177.584 -0.393 0.000 1.181 287 A CA 1.996 53.813 52.037 -0.367 0.000 0.620 287 A CB -0.979 17.925 19.000 -0.161 0.000 0.819 287 A HN 1.022 nan 8.150 nan 0.000 0.442 288 A N -0.594 121.993 122.820 -0.390 0.000 1.898 288 A HA 0.029 4.349 4.320 -0.000 0.000 0.216 288 A C 2.229 179.682 177.584 -0.218 0.000 1.181 288 A CA 1.689 53.519 52.037 -0.345 0.000 0.620 288 A CB -0.920 17.838 19.000 -0.403 0.000 0.819 288 A HN 0.356 nan 8.150 nan 0.000 0.442 289 V N -0.125 119.642 119.914 -0.245 0.000 2.287 289 V HA -0.295 3.825 4.120 -0.000 0.000 0.248 289 V C 2.780 178.764 176.094 -0.183 0.000 1.053 289 V CA 2.443 64.644 62.300 -0.165 0.000 1.027 289 V CB -0.719 31.002 31.823 -0.170 0.000 0.646 289 V HN 0.692 nan 8.190 nan 0.000 0.447 290 Q N 0.214 119.824 119.800 -0.318 0.000 2.124 290 Q HA -0.148 4.192 4.340 -0.000 0.000 0.202 290 Q C 2.329 178.141 176.000 -0.313 0.000 0.977 290 Q CA 2.196 57.757 55.803 -0.402 0.000 0.850 290 Q CB -0.477 27.829 28.738 -0.720 0.000 0.901 290 Q HN 0.632 nan 8.270 nan 0.000 0.429 291 S N 0.003 115.533 115.700 -0.283 0.000 2.356 291 S HA -0.142 4.328 4.470 -0.000 0.000 0.223 291 S C 1.908 176.513 174.600 0.009 0.000 1.032 291 S CA 1.096 59.278 58.200 -0.030 0.000 1.005 291 S CB -0.608 62.605 63.200 0.022 0.000 0.867 291 S HN 0.604 nan 8.310 nan 0.000 0.449 292 A N 1.131 123.967 122.820 0.026 0.000 1.930 292 A HA -0.082 4.238 4.320 -0.000 0.000 0.217 292 A C 2.296 179.946 177.584 0.111 0.000 1.175 292 A CA 1.888 54.016 52.037 0.152 0.000 0.627 292 A CB -1.180 17.918 19.000 0.164 0.000 0.815 292 A HN 0.474 nan 8.150 nan 0.000 0.443 293 T N 0.366 114.934 114.554 0.023 0.000 2.777 293 T HA -0.117 4.233 4.350 -0.000 0.000 0.266 293 T C 1.469 176.162 174.700 -0.011 0.000 1.040 293 T CA 1.546 63.650 62.100 0.008 0.000 1.141 293 T CB -0.398 68.452 68.868 -0.030 0.000 0.868 293 T HN 0.474 nan 8.240 nan 0.000 0.444 294 D N 1.137 121.524 120.400 -0.022 0.000 2.097 294 D HA -0.013 4.627 4.640 -0.000 0.000 0.195 294 D C 2.078 178.317 176.300 -0.103 0.000 0.989 294 D CA 0.865 54.851 54.000 -0.023 0.000 0.827 294 D CB -0.362 40.459 40.800 0.036 0.000 0.966 294 D HN 0.312 nan 8.370 nan 0.000 0.456 295 L N -1.222 119.873 121.223 -0.214 0.000 2.131 295 L HA -0.093 4.247 4.340 -0.000 0.000 0.206 295 L C 1.382 177.809 176.870 -0.738 0.000 1.087 295 L CA 0.912 55.417 54.840 -0.557 0.000 0.767 295 L CB -0.038 41.503 42.059 -0.863 0.000 0.917 295 L HN 0.070 nan 8.230 nan 0.000 0.441 296 Y N -1.177 119.142 120.300 0.032 0.000 2.499 296 Y HA 0.514 5.064 4.550 -0.000 0.000 0.253 296 Y C 0.934 176.844 175.900 0.016 0.000 1.105 296 Y CA -0.146 57.968 58.100 0.024 0.000 1.240 296 Y CB 0.556 39.031 38.460 0.026 0.000 1.289 296 Y HN 0.026 nan 8.280 nan 0.000 0.534 297 G N 0.347 109.208 108.800 0.101 0.000 2.650 297 G HA2 -0.132 3.827 3.960 -0.000 0.000 0.686 297 G HA3 -0.132 3.827 3.960 -0.000 0.000 0.686 297 G C 0.564 175.502 174.900 0.062 0.000 1.205 297 G CA -0.262 44.877 45.100 0.066 0.000 0.781 297 G HN 0.307 nan 8.290 nan 0.000 0.648 298 S N -0.997 114.723 115.700 0.033 0.000 2.453 298 S HA -0.033 4.437 4.470 -0.000 0.000 0.231 298 S C 2.145 176.759 174.600 0.023 0.000 1.005 298 S CA 2.176 60.388 58.200 0.020 0.000 0.949 298 S CB -0.172 63.031 63.200 0.005 0.000 0.774 298 S HN 2.099 nan 8.310 nan 0.000 0.510 299 T N 0.299 114.869 114.554 0.027 0.000 3.086 299 T HA 0.227 4.577 4.350 -0.000 0.000 0.250 299 T C 0.828 175.544 174.700 0.028 0.000 1.074 299 T CA 0.103 62.216 62.100 0.022 0.000 0.988 299 T CB -0.461 68.417 68.868 0.018 0.000 0.988 299 T HN 0.493 nan 8.240 nan 0.000 0.530 300 S N 0.976 116.703 115.700 0.045 0.000 2.576 300 S HA 0.095 4.565 4.470 -0.000 0.000 0.272 300 S C 1.323 175.934 174.600 0.019 0.000 1.352 300 S CA -0.365 57.863 58.200 0.048 0.000 1.021 300 S CB 1.126 64.390 63.200 0.106 0.000 0.887 300 S HN 0.254 nan 8.310 nan 0.000 0.542 301 Q N 1.087 120.883 119.800 -0.007 0.000 2.096 301 Q HA -0.157 4.183 4.340 -0.000 0.000 0.204 301 Q C 1.693 177.672 176.000 -0.035 0.000 0.982 301 Q CA 2.317 58.104 55.803 -0.027 0.000 0.850 301 Q CB -0.608 28.100 28.738 -0.050 0.000 0.901 301 Q HN 0.899 nan 8.270 nan 0.000 0.422 302 E N -0.868 119.295 120.200 -0.063 0.000 2.058 302 E HA -0.144 4.206 4.350 -0.000 0.000 0.194 302 E C 1.998 178.618 176.600 0.034 0.000 0.997 302 E CA 1.520 57.879 56.400 -0.069 0.000 0.801 302 E CB -0.393 29.194 29.700 -0.189 0.000 0.746 302 E HN 0.192 nan 8.360 nan 0.000 0.450 303 V N 0.825 120.778 119.914 0.064 0.000 2.295 303 V HA -0.292 3.828 4.120 -0.000 0.000 0.246 303 V C 2.185 178.302 176.094 0.039 0.000 1.049 303 V CA 1.875 64.210 62.300 0.057 0.000 1.024 303 V CB -0.814 31.038 31.823 0.047 0.000 0.648 303 V HN 0.382 nan 8.190 nan 0.000 0.447 304 A N -0.642 122.194 122.820 0.026 0.000 1.902 304 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 304 A C 2.480 180.081 177.584 0.028 0.000 1.181 304 A CA 2.270 54.320 52.037 0.022 0.000 0.623 304 A CB -0.685 18.321 19.000 0.011 0.000 0.818 304 A HN 0.514 nan 8.150 nan 0.000 0.443 305 S N -0.430 115.281 115.700 0.018 0.000 2.368 305 S HA -0.128 4.342 4.470 -0.000 0.000 0.225 305 S C 1.906 176.539 174.600 0.055 0.000 1.030 305 S CA 1.367 59.576 58.200 0.014 0.000 0.999 305 S CB -0.494 62.695 63.200 -0.019 0.000 0.844 305 S HN 0.354 nan 8.310 nan 0.000 0.459 306 V N 2.477 122.449 119.914 0.097 0.000 2.287 306 V HA -0.249 3.871 4.120 -0.000 0.000 0.248 306 V C 2.318 178.566 176.094 0.258 0.000 1.053 306 V CA 1.704 64.124 62.300 0.201 0.000 1.027 306 V CB -0.619 31.314 31.823 0.185 0.000 0.646 306 V HN 0.472 nan 8.190 nan 0.000 0.447 307 K N -0.545 119.941 120.400 0.144 0.000 2.063 307 K HA -0.223 4.097 4.320 -0.000 0.000 0.208 307 K C 2.286 178.964 176.600 0.130 0.000 1.048 307 K CA 1.407 57.767 56.287 0.122 0.000 0.928 307 K CB -0.308 32.225 32.500 0.055 0.000 0.713 307 K HN 0.433 nan 8.250 nan 0.000 0.442 308 Q N 0.344 120.198 119.800 0.089 0.000 2.050 308 Q HA -0.098 4.242 4.340 -0.000 0.000 0.202 308 Q C 2.294 178.334 176.000 0.068 0.000 0.980 308 Q CA 1.572 57.416 55.803 0.069 0.000 0.840 308 Q CB -0.374 28.387 28.738 0.039 0.000 0.898 308 Q HN 0.344 nan 8.270 nan 0.000 0.424 309 A N 0.287 123.129 122.820 0.036 0.000 1.883 309 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 309 A C 1.952 179.467 177.584 -0.115 0.000 1.186 309 A CA 1.425 53.421 52.037 -0.069 0.000 0.624 309 A CB -0.951 17.955 19.000 -0.157 0.000 0.822 309 A HN 0.295 nan 8.150 nan 0.000 0.444 310 F N 0.488 120.454 119.950 0.026 0.000 2.186 310 F HA -0.142 4.385 4.527 -0.000 0.000 0.299 310 F C 2.107 177.912 175.800 0.008 0.000 1.090 310 F CA 1.511 59.515 58.000 0.006 0.000 1.307 310 F CB -0.328 38.658 39.000 -0.022 0.000 1.019 310 F HN 0.195 nan 8.300 nan 0.000 0.489 311 D N 0.216 120.718 120.400 0.170 0.000 2.123 311 D HA -0.177 4.463 4.640 -0.000 0.000 0.196 311 D C 2.366 178.748 176.300 0.136 0.000 0.992 311 D CA 1.487 55.558 54.000 0.120 0.000 0.833 311 D CB -0.628 40.231 40.800 0.100 0.000 0.954 311 D HN 0.232 nan 8.370 nan 0.000 0.455 312 A N 0.522 123.436 122.820 0.157 0.000 1.972 312 A HA -0.128 4.192 4.320 -0.000 0.000 0.219 312 A C 2.180 179.996 177.584 0.387 0.000 1.169 312 A CA 1.767 53.966 52.037 0.271 0.000 0.635 312 A CB -0.469 18.698 19.000 0.279 0.000 0.810 312 A HN 0.259 nan 8.150 nan 0.000 0.446 313 V N -4.040 115.990 119.914 0.193 0.000 3.596 313 V HA 0.553 4.673 4.120 -0.000 0.000 0.289 313 V C 1.177 177.060 176.094 -0.351 0.000 1.336 313 V CA 0.578 62.931 62.300 0.088 0.000 1.137 313 V CB -0.832 31.027 31.823 0.059 0.000 0.966 313 V HN 1.488 nan 8.190 nan 0.000 0.428 314 G N -0.009 108.612 108.800 -0.299 0.000 2.136 314 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.242 314 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.242 314 G C -0.039 174.770 174.900 -0.151 0.000 0.989 314 G CA 0.048 44.950 45.100 -0.329 0.000 0.682 314 G HN 0.885 nan 8.290 nan 0.000 0.522 315 V N 0.546 120.427 119.914 -0.055 0.000 2.347 315 V HA 0.637 4.757 4.120 -0.000 0.000 0.280 315 V C 0.436 176.510 176.094 -0.032 0.000 1.021 315 V CA -0.540 61.713 62.300 -0.079 0.000 0.847 315 V CB 1.539 33.452 31.823 0.149 0.000 0.990 315 V HN 0.265 nan 8.190 nan 0.000 0.444 316 K N 0.000 120.331 120.400 -0.115 0.000 2.780 316 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 316 K CA 0.000 56.242 56.287 -0.075 0.000 0.838 316 K CB 0.000 32.463 32.500 -0.062 0.000 1.064 316 K HN 0.000 nan 8.250 nan 0.000 0.543