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 1kjp_1_A DATA FIRST_RESID 1 DATA SEQUENCE ITGTSTVGVG RGVLGDQKNI NTTYSTYYYL QDNTRGNGIF TYDAKYRTTL DATA SEQUENCE PGSLWADADN QFFASYDAPA VDAHYYAGVT YDYYKNVHNR LSYDGNNAAI DATA SEQUENCE RSSVHYSQGY NNAFWNGSQM 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 0.000 176.099 176.117 -0.031 0.000 1.063 1 I CA 0.000 61.248 61.300 -0.087 0.000 1.566 1 I CB 0.000 37.813 38.000 -0.311 0.000 1.214 2 T N 2.271 116.803 114.554 -0.037 0.000 2.771 2 T HA 0.822 5.172 4.350 -0.000 0.000 0.291 2 T C 0.170 174.857 174.700 -0.021 0.000 0.954 2 T CA 0.316 62.409 62.100 -0.013 0.000 1.045 2 T CB 0.835 69.697 68.868 -0.010 0.000 0.917 2 T HN 1.197 nan 8.240 nan 0.000 0.484 3 G N 1.823 110.625 108.800 0.003 0.000 2.570 3 G HA2 0.514 4.474 3.960 -0.000 0.000 0.310 3 G HA3 0.514 4.474 3.960 -0.000 0.000 0.310 3 G C -1.180 173.750 174.900 0.050 0.000 1.266 3 G CA -0.690 44.416 45.100 0.010 0.000 0.825 3 G HN 0.529 nan 8.290 nan 0.000 0.483 4 T N 1.468 116.079 114.554 0.095 0.000 2.767 4 T HA 0.565 4.915 4.350 -0.000 0.000 0.288 4 T C 0.285 175.072 174.700 0.145 0.000 0.963 4 T CA -0.062 62.113 62.100 0.125 0.000 1.019 4 T CB 1.215 70.191 68.868 0.179 0.000 0.923 4 T HN 0.465 nan 8.240 nan 0.000 0.468 5 S N 2.803 118.564 115.700 0.100 0.000 2.531 5 S HA 0.471 4.941 4.470 -0.000 0.000 0.279 5 S C 0.554 175.221 174.600 0.111 0.000 1.305 5 S CA -0.374 57.882 58.200 0.093 0.000 1.058 5 S CB 0.822 64.051 63.200 0.048 0.000 0.899 5 S HN 0.805 nan 8.310 nan 0.000 0.493 6 T N 1.774 116.410 114.554 0.137 0.000 2.647 6 T HA 0.620 4.970 4.350 -0.000 0.000 0.295 6 T C -1.657 173.109 174.700 0.110 0.000 1.126 6 T CA -0.509 61.670 62.100 0.132 0.000 1.040 6 T CB 0.995 69.980 68.868 0.195 0.000 1.472 6 T HN 0.292 nan 8.240 nan 0.000 0.500 7 V N 1.436 121.401 119.914 0.085 0.000 2.531 7 V HA 0.787 4.907 4.120 -0.000 0.000 0.301 7 V C 0.749 176.869 176.094 0.044 0.000 1.034 7 V CA -0.388 61.947 62.300 0.058 0.000 0.865 7 V CB 1.276 33.121 31.823 0.037 0.000 0.995 7 V HN 1.090 nan 8.190 nan 0.000 0.424 8 G N 1.990 110.820 108.800 0.050 0.000 2.820 8 G HA2 0.739 4.699 3.960 -0.000 0.000 0.291 8 G HA3 0.739 4.699 3.960 -0.000 0.000 0.291 8 G C -1.339 173.576 174.900 0.026 0.000 1.323 8 G CA -0.761 44.376 45.100 0.061 0.000 1.055 8 G HN 0.742 nan 8.290 nan 0.000 0.520 9 V N -0.963 118.969 119.914 0.030 0.000 2.925 9 V HA 0.956 5.076 4.120 -0.000 0.000 0.311 9 V C 0.131 176.032 176.094 -0.321 0.000 1.104 9 V CA 0.553 62.808 62.300 -0.075 0.000 0.954 9 V CB 1.788 33.633 31.823 0.037 0.000 1.022 9 V HN 1.582 nan 8.190 nan 0.000 0.427 10 G N 4.815 113.323 108.800 -0.487 0.000 2.606 10 G HA2 0.612 4.572 3.960 -0.000 0.000 0.300 10 G HA3 0.612 4.572 3.960 -0.000 0.000 0.300 10 G C -1.776 172.831 174.900 -0.488 0.000 1.360 10 G CA -0.968 43.658 45.100 -0.791 0.000 0.783 10 G HN 0.726 nan 8.290 nan 0.000 0.484 11 R N -0.620 119.690 120.500 -0.317 0.000 2.599 11 R HA 0.598 4.938 4.340 -0.000 0.000 0.295 11 R C 0.381 176.609 176.300 -0.120 0.000 0.963 11 R CA -0.471 55.581 56.100 -0.080 0.000 0.883 11 R CB 2.144 32.527 30.300 0.139 0.000 1.171 11 R HN 0.723 nan 8.270 nan 0.000 0.450 12 G N 0.307 109.024 108.800 -0.137 0.000 2.543 12 G HA2 0.198 4.158 3.960 -0.000 0.000 0.290 12 G HA3 0.198 4.158 3.960 -0.000 0.000 0.290 12 G C 1.032 175.895 174.900 -0.061 0.000 1.310 12 G CA -0.620 44.392 45.100 -0.148 0.000 1.025 12 G HN 0.323 nan 8.290 nan 0.000 0.502 13 V N -0.055 119.831 119.914 -0.046 0.000 2.380 13 V HA -0.142 3.978 4.120 -0.000 0.000 0.251 13 V C 2.447 178.555 176.094 0.024 0.000 1.063 13 V CA 1.415 63.717 62.300 0.002 0.000 1.055 13 V CB -0.563 31.269 31.823 0.015 0.000 0.657 13 V HN 0.453 nan 8.190 nan 0.000 0.455 14 L N 0.152 121.387 121.223 0.019 0.000 2.627 14 L HA 0.313 4.653 4.340 -0.000 0.000 0.232 14 L C 1.673 178.553 176.870 0.017 0.000 1.150 14 L CA 0.732 55.587 54.840 0.024 0.000 0.917 14 L CB -0.486 41.589 42.059 0.027 0.000 1.104 14 L HN 0.555 nan 8.230 nan 0.000 0.445 15 G N 0.599 109.409 108.800 0.015 0.000 2.159 15 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.256 15 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.256 15 G C -0.018 174.892 174.900 0.017 0.000 0.977 15 G CA 0.329 45.445 45.100 0.026 0.000 0.652 15 G HN 0.553 nan 8.290 nan 0.000 0.531 16 D N 0.028 120.419 120.400 -0.015 0.000 2.255 16 D HA 0.430 5.070 4.640 -0.000 0.000 0.249 16 D C 0.195 176.460 176.300 -0.058 0.000 1.078 16 D CA -0.433 53.546 54.000 -0.035 0.000 0.896 16 D CB 1.197 41.961 40.800 -0.060 0.000 1.194 16 D HN 0.422 nan 8.370 nan 0.000 0.429 17 Q N 0.981 120.764 119.800 -0.029 0.000 2.261 17 Q HA 0.277 4.617 4.340 -0.000 0.000 0.252 17 Q C -0.620 175.307 176.000 -0.123 0.000 0.915 17 Q CA -0.638 55.155 55.803 -0.017 0.000 0.915 17 Q CB 0.801 29.593 28.738 0.091 0.000 1.204 17 Q HN 0.558 nan 8.270 nan 0.000 0.421 18 K N 2.310 122.595 120.400 -0.193 0.000 2.556 18 K HA 0.427 4.747 4.320 -0.000 0.000 0.274 18 K C -1.256 175.239 176.600 -0.175 0.000 0.966 18 K CA -0.968 55.156 56.287 -0.271 0.000 0.865 18 K CB 1.080 33.190 32.500 -0.649 0.000 1.444 18 K HN 0.471 nan 8.250 nan 0.000 0.433 19 N N 1.760 120.419 118.700 -0.069 0.000 2.498 19 N HA 0.461 5.201 4.740 -0.000 0.000 0.287 19 N C -0.227 175.315 175.510 0.054 0.000 1.097 19 N CA -0.414 52.633 53.050 -0.005 0.000 0.973 19 N CB 1.208 39.715 38.487 0.033 0.000 1.153 19 N HN 0.573 nan 8.380 nan 0.000 0.472 20 I N -1.281 119.288 120.570 -0.002 0.000 2.647 20 I HA 0.461 4.631 4.170 -0.000 0.000 0.295 20 I C -0.503 175.627 176.117 0.021 0.000 1.078 20 I CA -1.087 60.225 61.300 0.020 0.000 1.048 20 I CB 1.957 39.897 38.000 -0.101 0.000 1.239 20 I HN 0.054 nan 8.210 nan 0.000 0.421 21 N N 4.117 122.848 118.700 0.052 0.000 2.430 21 N HA 0.321 5.061 4.740 -0.000 0.000 0.265 21 N C -0.201 175.380 175.510 0.118 0.000 1.100 21 N CA 0.104 53.188 53.050 0.056 0.000 0.961 21 N CB 1.591 40.071 38.487 -0.011 0.000 1.075 21 N HN 0.884 nan 8.380 nan 0.000 0.478 22 T N -1.403 113.218 114.554 0.111 0.000 2.858 22 T HA 0.600 4.950 4.350 -0.000 0.000 0.285 22 T C -0.187 174.632 174.700 0.198 0.000 1.052 22 T CA -0.706 61.487 62.100 0.157 0.000 1.009 22 T CB 1.727 70.745 68.868 0.250 0.000 1.241 22 T HN 0.177 nan 8.240 nan 0.000 0.542 23 T N 1.403 116.113 114.554 0.260 0.000 2.848 23 T HA 0.483 4.833 4.350 -0.000 0.000 0.285 23 T C -1.919 172.985 174.700 0.340 0.000 0.995 23 T CA -0.458 61.789 62.100 0.245 0.000 0.970 23 T CB 0.960 69.921 68.868 0.154 0.000 0.976 23 T HN 0.626 nan 8.240 nan 0.000 0.441 24 Y N 2.241 122.599 120.300 0.096 0.000 2.328 24 Y HA 0.614 5.164 4.550 0.000 0.000 0.337 24 Y C -0.027 175.860 175.900 -0.023 0.000 1.008 24 Y CA -0.807 57.239 58.100 -0.091 0.000 1.129 24 Y CB 1.320 39.639 38.460 -0.235 0.000 1.185 24 Y HN 0.586 nan 8.280 nan 0.000 0.476 25 S N 4.679 120.051 115.700 -0.547 0.000 2.417 25 S HA 0.354 4.824 4.470 -0.000 0.000 0.189 25 S C 0.043 174.425 174.600 -0.364 0.000 1.005 25 S CA 0.318 58.252 58.200 -0.444 0.000 1.116 25 S CB -0.372 62.773 63.200 -0.091 0.000 1.343 25 S HN 1.024 nan 8.310 nan 0.000 0.406 26 T N 1.896 116.009 114.554 -0.735 0.000 13.029 26 T HA -0.253 4.097 4.350 -0.000 0.000 0.417 26 T C -0.069 174.382 174.700 -0.414 0.000 1.457 26 T CA 2.058 63.898 62.100 -0.434 0.000 2.388 26 T CB -1.434 67.327 68.868 -0.179 0.000 2.799 26 T HN 0.658 nan 8.240 nan 0.000 0.661 27 Y N -0.455 119.701 120.300 -0.240 0.000 2.602 27 Y HA 0.632 5.182 4.550 -0.000 0.000 0.330 27 Y C -0.213 175.512 175.900 -0.292 0.000 1.114 27 Y CA -1.111 56.833 58.100 -0.260 0.000 1.182 27 Y CB 0.885 39.041 38.460 -0.507 0.000 1.305 27 Y HN 0.235 nan 8.280 nan 0.000 0.502 28 Y N 0.751 121.135 120.300 0.140 0.000 2.335 28 Y HA 0.372 4.922 4.550 -0.000 0.000 0.339 28 Y C -1.048 174.893 175.900 0.068 0.000 0.987 28 Y CA -0.757 57.478 58.100 0.225 0.000 1.140 28 Y CB 0.421 39.028 38.460 0.245 0.000 1.173 28 Y HN 0.374 nan 8.280 nan 0.000 0.486 29 Y N 2.247 122.751 120.300 0.341 0.000 2.457 29 Y HA 0.402 4.952 4.550 -0.000 0.000 0.333 29 Y C -0.040 175.929 175.900 0.115 0.000 1.119 29 Y CA -1.187 57.052 58.100 0.232 0.000 1.143 29 Y CB 1.163 39.700 38.460 0.127 0.000 1.230 29 Y HN 0.400 nan 8.280 nan 0.000 0.469 30 L N 3.348 124.662 121.223 0.152 0.000 2.384 30 L HA 0.193 4.533 4.340 -0.000 0.000 0.258 30 L C -0.325 176.421 176.870 -0.206 0.000 1.266 30 L CA 0.307 54.927 54.840 -0.366 0.000 1.162 30 L CB -0.344 41.334 42.059 -0.635 0.000 1.375 30 L HN 0.565 nan 8.230 nan 0.000 0.420 31 Q N 1.840 121.609 119.800 -0.051 0.000 2.275 31 Q HA 0.181 4.521 4.340 -0.000 0.000 0.266 31 Q C -1.395 174.546 176.000 -0.098 0.000 1.002 31 Q CA -0.706 54.999 55.803 -0.163 0.000 0.761 31 Q CB 2.177 30.813 28.738 -0.170 0.000 1.255 31 Q HN 0.260 nan 8.270 nan 0.000 0.446 32 D N 3.050 123.352 120.400 -0.163 0.000 2.412 32 D HA 0.183 4.823 4.640 -0.000 0.000 0.224 32 D C -0.079 176.068 176.300 -0.255 0.000 1.093 32 D CA -0.227 53.673 54.000 -0.167 0.000 0.850 32 D CB 0.906 41.536 40.800 -0.282 0.000 1.046 32 D HN 0.547 nan 8.370 nan 0.000 0.507 33 N N 1.863 120.465 118.700 -0.164 0.000 2.336 33 N HA -0.067 4.673 4.740 -0.000 0.000 0.189 33 N C 1.361 176.797 175.510 -0.123 0.000 1.113 33 N CA 0.323 53.290 53.050 -0.138 0.000 0.858 33 N CB 0.427 38.873 38.487 -0.069 0.000 0.970 33 N HN 0.532 nan 8.380 nan 0.000 0.471 34 T N -1.989 112.480 114.554 -0.141 0.000 3.088 34 T HA 0.148 4.498 4.350 -0.000 0.000 0.259 34 T C 0.783 175.367 174.700 -0.193 0.000 1.122 34 T CA 0.181 62.205 62.100 -0.127 0.000 1.095 34 T CB 0.224 69.031 68.868 -0.102 0.000 0.930 34 T HN 0.000 nan 8.240 nan 0.000 0.508 35 R N 1.005 121.311 120.500 -0.323 0.000 2.388 35 R HA 0.555 4.895 4.340 -0.000 0.000 0.314 35 R C 1.117 177.095 176.300 -0.537 0.000 0.959 35 R CA -0.179 55.551 56.100 -0.617 0.000 0.851 35 R CB 1.361 31.046 30.300 -1.026 0.000 1.168 35 R HN 0.345 nan 8.270 nan 0.000 0.472 36 G N 2.933 111.578 108.800 -0.259 0.000 2.614 36 G HA2 -0.399 3.561 3.960 -0.000 0.000 0.303 36 G HA3 -0.399 3.561 3.960 -0.000 0.000 0.303 36 G C 0.369 175.244 174.900 -0.042 0.000 1.270 36 G CA 0.241 45.317 45.100 -0.040 0.000 0.988 36 G HN 0.624 nan 8.290 nan 0.000 0.551 37 N N 3.187 121.893 118.700 0.009 0.000 2.434 37 N HA 0.392 5.132 4.740 -0.000 0.000 0.196 37 N C 1.008 176.596 175.510 0.131 0.000 1.183 37 N CA 1.736 54.825 53.050 0.065 0.000 0.849 37 N CB 0.087 38.625 38.487 0.085 0.000 0.992 37 N HN 1.880 nan 8.380 nan 0.000 0.460 38 G N 0.398 109.194 108.800 -0.007 0.000 2.587 38 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.686 38 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.686 38 G C -1.183 173.643 174.900 -0.124 0.000 1.236 38 G CA -0.915 44.091 45.100 -0.157 0.000 0.820 38 G HN 0.092 nan 8.290 nan 0.000 0.645 39 I N 0.615 120.961 120.570 -0.372 0.000 2.418 39 I HA 0.559 4.729 4.170 -0.000 0.000 0.287 39 I C -0.569 175.408 176.117 -0.233 0.000 1.008 39 I CA -0.626 60.583 61.300 -0.151 0.000 1.104 39 I CB 1.469 39.307 38.000 -0.271 0.000 1.264 39 I HN 0.352 nan 8.210 nan 0.000 0.438 40 F N 3.305 123.360 119.950 0.174 0.000 2.507 40 F HA 0.499 5.026 4.527 0.000 0.000 0.325 40 F C 0.248 176.152 175.800 0.173 0.000 1.116 40 F CA -0.681 57.402 58.000 0.138 0.000 0.930 40 F CB 2.237 41.305 39.000 0.113 0.000 1.146 40 F HN 0.212 nan 8.300 nan 0.000 0.447 41 T N 2.553 117.218 114.554 0.186 0.000 2.812 41 T HA 0.515 4.865 4.350 -0.000 0.000 0.282 41 T C -1.189 173.577 174.700 0.110 0.000 0.990 41 T CA -0.647 61.578 62.100 0.208 0.000 0.960 41 T CB 0.663 69.591 68.868 0.101 0.000 0.948 41 T HN 0.241 nan 8.240 nan 0.000 0.438 42 Y N 0.864 121.346 120.300 0.303 0.000 2.528 42 Y HA 0.541 5.091 4.550 0.000 0.000 0.335 42 Y C 0.248 176.388 175.900 0.399 0.000 1.093 42 Y CA -1.481 56.813 58.100 0.324 0.000 1.134 42 Y CB 1.044 39.627 38.460 0.205 0.000 1.253 42 Y HN 0.462 nan 8.280 nan 0.000 0.478 43 D N 0.537 121.234 120.400 0.495 0.000 2.329 43 D HA 0.441 5.081 4.640 -0.000 0.000 0.232 43 D C 0.134 176.582 176.300 0.246 0.000 1.088 43 D CA -0.250 53.970 54.000 0.366 0.000 0.835 43 D CB 1.595 42.375 40.800 -0.034 0.000 1.078 43 D HN 0.662 nan 8.370 nan 0.000 0.495 44 A N 3.969 126.944 122.820 0.257 0.000 2.251 44 A HA 0.060 4.379 4.320 -0.000 0.000 0.209 44 A C 0.890 178.539 177.584 0.108 0.000 1.187 44 A CA 0.046 52.196 52.037 0.188 0.000 0.823 44 A CB -0.413 18.736 19.000 0.249 0.000 0.846 44 A HN 0.744 nan 8.150 nan 0.000 0.486 45 K N -1.933 118.500 120.400 0.055 0.000 3.071 45 K HA -0.292 4.028 4.320 -0.000 0.000 0.262 45 K C -0.430 176.131 176.600 -0.066 0.000 0.977 45 K CA 0.714 56.935 56.287 -0.110 0.000 0.721 45 K CB -2.160 30.306 32.500 -0.056 0.000 1.293 45 K HN 0.581 nan 8.250 nan 0.000 0.475 46 Y N -3.568 116.816 120.300 0.141 0.000 4.881 46 Y HA -0.349 4.201 4.550 -0.000 0.000 0.241 46 Y C 0.841 176.718 175.900 -0.038 0.000 0.985 46 Y CA 1.147 59.286 58.100 0.065 0.000 1.976 46 Y CB -1.492 37.004 38.460 0.059 0.000 1.528 46 Y HN 0.302 nan 8.280 nan 0.000 0.581 47 R N -0.069 120.471 120.500 0.067 0.000 2.705 47 R HA 0.654 4.994 4.340 -0.000 0.000 0.246 47 R C 1.401 177.589 176.300 -0.188 0.000 1.142 47 R CA 0.337 56.415 56.100 -0.036 0.000 1.114 47 R CB 0.228 30.531 30.300 0.004 0.000 1.256 47 R HN 0.227 nan 8.270 nan 0.000 0.536 48 T N -3.908 110.533 114.554 -0.188 0.000 3.044 48 T HA 0.043 4.393 4.350 -0.000 0.000 0.260 48 T C 0.531 175.277 174.700 0.076 0.000 1.019 48 T CA -0.388 61.581 62.100 -0.219 0.000 0.921 48 T CB -0.133 68.585 68.868 -0.250 0.000 1.053 48 T HN 0.598 nan 8.240 nan 0.000 0.533 49 T N 1.814 116.393 114.554 0.041 0.000 2.794 49 T HA 0.654 5.004 4.350 -0.000 0.000 0.296 49 T C -0.150 174.586 174.700 0.060 0.000 0.949 49 T CA -0.759 61.369 62.100 0.046 0.000 1.101 49 T CB 0.761 69.639 68.868 0.017 0.000 0.905 49 T HN 0.276 nan 8.240 nan 0.000 0.516 50 L N 4.699 125.939 121.223 0.029 0.000 2.330 50 L HA 0.458 4.798 4.340 -0.000 0.000 0.271 50 L C -0.996 175.809 176.870 -0.108 0.000 1.013 50 L CA -2.430 52.390 54.840 -0.034 0.000 0.816 50 L CB 2.240 44.261 42.059 -0.062 0.000 1.287 50 L HN 0.506 nan 8.230 nan 0.000 0.435 51 P HA 0.141 nan 4.420 nan 0.000 0.240 51 P C 0.559 177.787 177.300 -0.119 0.000 1.190 51 P CA 0.706 63.619 63.100 -0.312 0.000 0.781 51 P CB 1.005 32.211 31.700 -0.824 0.000 0.931 52 G N 0.730 109.516 108.800 -0.024 0.000 2.451 52 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.208 52 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.208 52 G C -0.732 174.288 174.900 0.199 0.000 1.248 52 G CA -0.130 45.031 45.100 0.101 0.000 0.989 52 G HN 0.515 nan 8.290 nan 0.000 0.559 53 S N -0.475 115.371 115.700 0.244 0.000 2.472 53 S HA 0.671 5.141 4.470 -0.000 0.000 0.303 53 S C -0.100 174.682 174.600 0.303 0.000 1.099 53 S CA -0.305 58.041 58.200 0.245 0.000 1.077 53 S CB 1.954 65.200 63.200 0.077 0.000 1.031 53 S HN 1.842 nan 8.310 nan 0.000 0.487 54 L N 4.243 125.598 121.223 0.221 0.000 2.540 54 L HA 0.138 4.478 4.340 -0.000 0.000 0.276 54 L C 0.168 177.135 176.870 0.162 0.000 1.212 54 L CA -0.057 54.741 54.840 -0.069 0.000 0.893 54 L CB -0.162 41.860 42.059 -0.062 0.000 1.138 54 L HN 0.874 nan 8.230 nan 0.000 0.491 55 W N 7.038 128.339 121.300 0.002 0.000 2.489 55 W HA 0.346 5.006 4.660 -0.000 0.000 0.327 55 W C -0.455 176.098 176.519 0.056 0.000 1.436 55 W CA -0.139 57.239 57.345 0.055 0.000 1.315 55 W CB 0.334 29.806 29.460 0.020 0.000 1.373 55 W HN 0.739 nan 8.180 nan 0.000 0.557 56 A N 5.209 127.929 122.820 -0.167 0.000 2.330 56 A HA 0.477 4.797 4.320 -0.000 0.000 0.327 56 A C -1.397 176.069 177.584 -0.198 0.000 1.155 56 A CA -0.564 51.227 52.037 -0.410 0.000 0.803 56 A CB 1.544 20.035 19.000 -0.849 0.000 1.208 56 A HN 0.596 nan 8.150 nan 0.000 0.477 57 D N 0.893 121.309 120.400 0.027 0.000 2.819 57 D HA 0.602 5.242 4.640 -0.000 0.000 0.232 57 D C 0.694 177.151 176.300 0.261 0.000 1.160 57 D CA 0.174 54.228 54.000 0.091 0.000 0.858 57 D CB 1.981 42.712 40.800 -0.115 0.000 1.610 57 D HN 0.467 nan 8.370 nan 0.000 0.481 58 A N 2.590 125.543 122.820 0.222 0.000 1.970 58 A HA -0.005 4.315 4.320 -0.000 0.000 0.216 58 A C 1.141 178.852 177.584 0.212 0.000 1.170 58 A CA 1.529 53.709 52.037 0.238 0.000 0.645 58 A CB -0.127 18.955 19.000 0.138 0.000 0.816 58 A HN 0.685 nan 8.150 nan 0.000 0.447 59 D N -3.893 116.515 120.400 0.013 0.000 2.503 59 D HA 0.081 4.721 4.640 -0.000 0.000 0.218 59 D C 0.365 176.353 176.300 -0.520 0.000 1.183 59 D CA 0.158 54.074 54.000 -0.139 0.000 0.827 59 D CB -0.555 40.185 40.800 -0.100 0.000 1.034 59 D HN 0.130 nan 8.370 nan 0.000 0.510 60 N N 0.147 118.442 118.700 -0.676 0.000 2.782 60 N HA -0.197 4.543 4.740 -0.000 0.000 0.251 60 N C -1.200 174.067 175.510 -0.404 0.000 1.101 60 N CA 0.767 53.403 53.050 -0.690 0.000 0.764 60 N CB -1.153 36.604 38.487 -1.216 0.000 1.122 60 N HN 0.543 nan 8.380 nan 0.000 0.561 61 Q N -0.382 119.095 119.800 -0.540 0.000 2.325 61 Q HA 0.420 4.760 4.340 -0.000 0.000 0.270 61 Q C -0.861 174.815 176.000 -0.540 0.000 1.020 61 Q CA -0.455 55.175 55.803 -0.287 0.000 0.785 61 Q CB 0.815 29.561 28.738 0.014 0.000 1.259 61 Q HN 0.222 nan 8.270 nan 0.000 0.452 62 F N 2.240 121.936 119.950 -0.424 0.000 2.389 62 F HA 0.333 4.860 4.527 -0.000 0.000 0.327 62 F C -0.096 175.432 175.800 -0.452 0.000 1.204 62 F CA -0.451 57.356 58.000 -0.322 0.000 1.209 62 F CB 0.217 39.027 39.000 -0.316 0.000 1.460 62 F HN 0.546 nan 8.300 nan 0.000 0.537 63 F N 0.587 120.598 119.950 0.103 0.000 2.678 63 F HA 0.444 4.971 4.527 0.000 0.000 0.305 63 F C 1.371 177.224 175.800 0.087 0.000 1.090 63 F CA -0.551 57.493 58.000 0.074 0.000 1.272 63 F CB -0.165 38.855 39.000 0.034 0.000 1.060 63 F HN 0.220 nan 8.300 nan 0.000 0.576 64 A N 0.237 123.206 122.820 0.247 0.000 2.371 64 A HA 0.380 4.700 4.320 -0.000 0.000 0.257 64 A C 1.567 179.295 177.584 0.240 0.000 1.089 64 A CA 0.346 52.522 52.037 0.232 0.000 0.794 64 A CB 0.276 19.421 19.000 0.241 0.000 1.029 64 A HN 0.333 nan 8.150 nan 0.000 0.488 65 S N 1.039 116.875 115.700 0.227 0.000 2.383 65 S HA -0.268 4.202 4.470 -0.000 0.000 0.229 65 S C 1.663 176.444 174.600 0.301 0.000 1.030 65 S CA 1.912 60.246 58.200 0.223 0.000 1.002 65 S CB -0.753 62.567 63.200 0.200 0.000 0.829 65 S HN 0.838 nan 8.310 nan 0.000 0.467 66 Y N 2.819 123.265 120.300 0.243 0.000 2.352 66 Y HA -0.055 4.495 4.550 -0.000 0.000 0.292 66 Y C 1.449 177.659 175.900 0.517 0.000 1.136 66 Y CA 1.524 59.837 58.100 0.355 0.000 1.227 66 Y CB -0.331 38.270 38.460 0.236 0.000 0.991 66 Y HN 0.248 nan 8.280 nan 0.000 0.545 67 D N -0.335 120.315 120.400 0.418 0.000 2.234 67 D HA -0.065 4.575 4.640 -0.000 0.000 0.205 67 D C 2.311 178.545 176.300 -0.109 0.000 0.962 67 D CA 0.997 55.125 54.000 0.213 0.000 0.855 67 D CB -0.554 40.417 40.800 0.285 0.000 0.951 67 D HN 0.414 nan 8.370 nan 0.000 0.500 68 A N 2.030 124.837 122.820 -0.022 0.000 1.896 68 A HA -0.200 4.120 4.320 -0.000 0.000 0.220 68 A C -0.145 177.315 177.584 -0.208 0.000 1.206 68 A CA 1.881 53.860 52.037 -0.097 0.000 0.647 68 A CB -1.702 17.294 19.000 -0.007 0.000 0.828 68 A HN 0.211 nan 8.150 nan 0.000 0.455 69 P HA -0.079 nan 4.420 nan 0.000 0.218 69 P C 1.661 178.713 177.300 -0.412 0.000 1.149 69 P CA 1.839 64.749 63.100 -0.316 0.000 0.817 69 P CB -0.110 31.339 31.700 -0.418 0.000 0.785 70 A N -0.681 121.789 122.820 -0.584 0.000 1.897 70 A HA -0.120 4.200 4.320 -0.000 0.000 0.215 70 A C 2.312 179.539 177.584 -0.594 0.000 1.181 70 A CA 1.498 53.092 52.037 -0.737 0.000 0.620 70 A CB -1.650 16.385 19.000 -1.609 0.000 0.821 70 A HN -0.003 nan 8.150 nan 0.000 0.443 71 V N 0.762 120.334 119.914 -0.570 0.000 2.287 71 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 71 V C 2.200 178.075 176.094 -0.363 0.000 1.053 71 V CA 2.466 64.475 62.300 -0.486 0.000 1.027 71 V CB -0.758 30.812 31.823 -0.421 0.000 0.646 71 V HN 0.500 nan 8.190 nan 0.000 0.447 72 D N -0.039 120.146 120.400 -0.357 0.000 2.149 72 D HA -0.055 4.585 4.640 -0.000 0.000 0.201 72 D C 2.216 178.360 176.300 -0.260 0.000 0.972 72 D CA 1.494 55.258 54.000 -0.394 0.000 0.835 72 D CB -0.304 40.357 40.800 -0.231 0.000 0.966 72 D HN 0.426 nan 8.370 nan 0.000 0.476 73 A N 0.244 122.916 122.820 -0.247 0.000 1.902 73 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 73 A C 2.050 179.612 177.584 -0.037 0.000 1.181 73 A CA 1.823 53.738 52.037 -0.202 0.000 0.623 73 A CB -0.807 18.050 19.000 -0.239 0.000 0.818 73 A HN 0.268 nan 8.150 nan 0.000 0.443 74 H N -2.403 116.555 119.070 -0.186 0.000 2.299 74 H HA -0.149 4.407 4.556 -0.000 0.000 0.302 74 H C 1.865 177.118 175.328 -0.125 0.000 1.078 74 H CA 2.210 58.164 56.048 -0.156 0.000 1.323 74 H CB -0.418 29.185 29.762 -0.265 0.000 1.381 74 H HN 0.554 nan 8.280 nan 0.000 0.498 75 Y N -0.421 119.728 120.300 -0.252 0.000 2.163 75 Y HA -0.271 4.279 4.550 -0.000 0.000 0.288 75 Y C 1.669 177.450 175.900 -0.198 0.000 1.136 75 Y CA 1.675 59.588 58.100 -0.312 0.000 1.147 75 Y CB -0.437 37.748 38.460 -0.459 0.000 0.987 75 Y HN 0.235 nan 8.280 nan 0.000 0.509 76 Y N -0.462 119.894 120.300 0.092 0.000 2.373 76 Y HA -0.027 4.523 4.550 -0.000 0.000 0.293 76 Y C 2.505 178.408 175.900 0.005 0.000 1.129 76 Y CA 0.445 58.575 58.100 0.049 0.000 1.226 76 Y CB -1.242 37.254 38.460 0.061 0.000 1.000 76 Y HN 0.247 nan 8.280 nan 0.000 0.549 77 A N -0.019 122.873 122.820 0.120 0.000 1.930 77 A HA -0.049 4.271 4.320 -0.000 0.000 0.217 77 A C 2.634 180.255 177.584 0.062 0.000 1.175 77 A CA 1.599 53.706 52.037 0.117 0.000 0.627 77 A CB -1.297 17.758 19.000 0.091 0.000 0.815 77 A HN 0.431 nan 8.150 nan 0.000 0.443 78 G N -0.495 108.244 108.800 -0.101 0.000 2.402 78 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.216 78 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.216 78 G C 1.487 176.375 174.900 -0.021 0.000 1.162 78 G CA 1.205 46.216 45.100 -0.149 0.000 0.777 78 G HN 0.303 nan 8.290 nan 0.000 0.539 79 V N 1.105 120.989 119.914 -0.051 0.000 2.407 79 V HA -0.175 3.945 4.120 -0.000 0.000 0.248 79 V C 3.139 179.354 176.094 0.202 0.000 1.055 79 V CA 2.306 64.663 62.300 0.095 0.000 1.049 79 V CB -0.892 31.024 31.823 0.156 0.000 0.662 79 V HN 0.383 nan 8.190 nan 0.000 0.455 80 T N -0.882 113.787 114.554 0.193 0.000 2.821 80 T HA -0.208 4.142 4.350 -0.000 0.000 0.267 80 T C 1.752 176.626 174.700 0.290 0.000 1.046 80 T CA 1.865 64.095 62.100 0.217 0.000 1.139 80 T CB -0.365 68.644 68.868 0.235 0.000 0.871 80 T HN 0.593 nan 8.240 nan 0.000 0.454 81 Y N 2.436 122.821 120.300 0.141 0.000 2.181 81 Y HA -0.168 4.382 4.550 -0.000 0.000 0.288 81 Y C 1.916 177.857 175.900 0.069 0.000 1.146 81 Y CA 1.390 59.558 58.100 0.114 0.000 1.164 81 Y CB -0.424 38.058 38.460 0.037 0.000 0.982 81 Y HN 0.106 nan 8.280 nan 0.000 0.515 82 D N -0.800 119.760 120.400 0.266 0.000 2.117 82 D HA -0.233 4.407 4.640 -0.000 0.000 0.197 82 D C 1.916 178.142 176.300 -0.123 0.000 0.987 82 D CA 1.675 55.763 54.000 0.146 0.000 0.829 82 D CB -0.848 40.099 40.800 0.245 0.000 0.961 82 D HN 0.522 nan 8.370 nan 0.000 0.460 83 Y N 0.461 120.525 120.300 -0.393 0.000 2.097 83 Y HA -0.321 4.228 4.550 -0.000 0.000 0.282 83 Y C 2.102 177.651 175.900 -0.586 0.000 1.152 83 Y CA 1.609 59.183 58.100 -0.877 0.000 1.136 83 Y CB -0.703 37.264 38.460 -0.822 0.000 0.975 83 Y HN -0.054 nan 8.280 nan 0.000 0.498 84 Y N 0.733 120.810 120.300 -0.371 0.000 2.224 84 Y HA -0.200 4.350 4.550 0.000 0.000 0.289 84 Y C 2.673 178.282 175.900 -0.485 0.000 1.146 84 Y CA 2.038 59.885 58.100 -0.422 0.000 1.182 84 Y CB -0.482 37.829 38.460 -0.249 0.000 0.983 84 Y HN 0.168 nan 8.280 nan 0.000 0.524 85 K N -0.044 120.149 120.400 -0.345 0.000 2.031 85 K HA -0.134 4.186 4.320 -0.000 0.000 0.205 85 K C 1.657 178.092 176.600 -0.276 0.000 1.049 85 K CA 1.467 57.558 56.287 -0.327 0.000 0.939 85 K CB -0.039 32.247 32.500 -0.358 0.000 0.717 85 K HN 0.204 nan 8.250 nan 0.000 0.438 86 N N 0.287 118.815 118.700 -0.287 0.000 2.216 86 N HA -0.096 4.644 4.740 -0.000 0.000 0.183 86 N C 1.759 177.060 175.510 -0.348 0.000 1.017 86 N CA 1.045 53.954 53.050 -0.234 0.000 0.861 86 N CB 0.053 38.475 38.487 -0.108 0.000 0.986 86 N HN 0.039 nan 8.380 nan 0.000 0.428 87 V N 0.331 119.866 119.914 -0.632 0.000 2.685 87 V HA -0.027 4.093 4.120 -0.000 0.000 0.244 87 V C 1.199 176.741 176.094 -0.919 0.000 1.054 87 V CA 1.088 62.889 62.300 -0.831 0.000 1.076 87 V CB -0.246 30.785 31.823 -1.320 0.000 0.725 87 V HN 0.345 nan 8.190 nan 0.000 0.467 88 H N -0.778 117.935 119.070 -0.595 0.000 2.755 88 H HA 0.255 4.811 4.556 0.000 0.000 0.273 88 H C 0.945 176.032 175.328 -0.402 0.000 1.055 88 H CA 0.250 55.925 56.048 -0.621 0.000 1.191 88 H CB 0.084 29.149 29.762 -1.161 0.000 1.536 88 H HN 0.465 nan 8.280 nan 0.000 0.529 89 N N 1.471 120.032 118.700 -0.231 0.000 2.735 89 N HA -0.219 4.521 4.740 -0.000 0.000 0.248 89 N C -0.320 175.121 175.510 -0.116 0.000 1.083 89 N CA 0.303 53.264 53.050 -0.149 0.000 0.703 89 N CB -0.802 37.629 38.487 -0.094 0.000 1.005 89 N HN 0.374 nan 8.380 nan 0.000 0.550 90 R N 0.709 121.122 120.500 -0.145 0.000 2.387 90 R HA 0.424 4.764 4.340 -0.000 0.000 0.314 90 R C -0.498 175.668 176.300 -0.224 0.000 0.958 90 R CA -0.720 55.308 56.100 -0.119 0.000 0.846 90 R CB 0.626 30.891 30.300 -0.057 0.000 1.147 90 R HN 0.232 nan 8.270 nan 0.000 0.447 91 L N 4.387 125.488 121.223 -0.204 0.000 2.282 91 L HA 0.212 4.552 4.340 -0.000 0.000 0.287 91 L C 0.465 177.184 176.870 -0.251 0.000 1.075 91 L CA 0.071 54.768 54.840 -0.237 0.000 0.839 91 L CB 0.845 42.840 42.059 -0.107 0.000 1.219 91 L HN 0.966 nan 8.230 nan 0.000 0.434 92 S N 1.908 117.400 115.700 -0.347 0.000 3.585 92 S HA -0.294 4.176 4.470 -0.000 0.000 0.638 92 S C 0.872 175.267 174.600 -0.340 0.000 2.340 92 S CA 1.065 59.130 58.200 -0.225 0.000 2.517 92 S CB -0.399 62.689 63.200 -0.187 0.000 0.329 92 S HN 0.714 nan 8.310 nan 0.000 1.795 93 Y N 0.981 121.114 120.300 -0.277 0.000 2.373 93 Y HA 0.150 4.700 4.550 -0.000 0.000 0.293 93 Y C 1.859 177.472 175.900 -0.478 0.000 1.129 93 Y CA 1.387 59.240 58.100 -0.412 0.000 1.226 93 Y CB -0.566 37.648 38.460 -0.409 0.000 1.000 93 Y HN 0.625 nan 8.280 nan 0.000 0.549 94 D N -0.687 119.263 120.400 -0.751 0.000 2.349 94 D HA 0.150 4.790 4.640 -0.000 0.000 0.214 94 D C 1.827 177.934 176.300 -0.322 0.000 1.063 94 D CA 0.560 54.143 54.000 -0.696 0.000 0.847 94 D CB -0.024 40.196 40.800 -0.967 0.000 0.933 94 D HN 0.517 nan 8.370 nan 0.000 0.513 95 G N 1.055 109.682 108.800 -0.288 0.000 2.179 95 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.260 95 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.260 95 G C 0.548 175.361 174.900 -0.145 0.000 0.977 95 G CA 0.320 45.316 45.100 -0.172 0.000 0.641 95 G HN 0.521 nan 8.290 nan 0.000 0.533 96 N N 0.522 119.113 118.700 -0.182 0.000 2.433 96 N HA 0.218 4.958 4.740 -0.000 0.000 0.270 96 N C 0.513 175.951 175.510 -0.119 0.000 1.354 96 N CA 0.287 53.264 53.050 -0.122 0.000 0.889 96 N CB -0.588 37.842 38.487 -0.094 0.000 1.285 96 N HN 0.420 nan 8.380 nan 0.000 0.503 97 N N -0.450 118.175 118.700 -0.126 0.000 2.754 97 N HA -0.214 4.526 4.740 -0.000 0.000 0.248 97 N C -0.637 174.810 175.510 -0.104 0.000 1.093 97 N CA 0.367 53.388 53.050 -0.049 0.000 0.699 97 N CB -0.740 37.758 38.487 0.019 0.000 1.016 97 N HN 0.408 nan 8.380 nan 0.000 0.552 98 A N 0.341 122.985 122.820 -0.293 0.000 2.531 98 A HA 0.515 4.835 4.320 -0.000 0.000 0.236 98 A C 0.993 178.499 177.584 -0.129 0.000 1.062 98 A CA 0.456 52.312 52.037 -0.303 0.000 0.760 98 A CB 0.330 18.922 19.000 -0.680 0.000 0.995 98 A HN 0.518 nan 8.150 nan 0.000 0.501 99 A N 2.189 125.051 122.820 0.071 0.000 2.511 99 A HA 0.467 4.787 4.320 -0.000 0.000 0.242 99 A C 0.111 177.922 177.584 0.378 0.000 1.069 99 A CA 0.055 52.245 52.037 0.255 0.000 0.763 99 A CB -0.232 18.948 19.000 0.300 0.000 1.001 99 A HN 0.725 nan 8.150 nan 0.000 0.498 100 I N 2.721 123.546 120.570 0.426 0.000 2.321 100 I HA 0.336 4.506 4.170 -0.000 0.000 0.291 100 I C 0.340 176.746 176.117 0.481 0.000 0.998 100 I CA -0.077 61.516 61.300 0.488 0.000 1.227 100 I CB 1.122 39.349 38.000 0.379 0.000 1.368 100 I HN 0.682 nan 8.210 nan 0.000 0.466 101 R N 4.326 125.089 120.500 0.439 0.000 2.599 101 R HA 0.697 5.037 4.340 -0.000 0.000 0.295 101 R C -1.087 175.415 176.300 0.337 0.000 0.963 101 R CA -0.670 55.693 56.100 0.437 0.000 0.883 101 R CB 2.317 32.802 30.300 0.309 0.000 1.171 101 R HN 0.507 nan 8.270 nan 0.000 0.450 102 S N 0.546 116.490 115.700 0.406 0.000 2.536 102 S HA 0.491 4.961 4.470 -0.000 0.000 0.287 102 S C -0.963 173.854 174.600 0.361 0.000 1.101 102 S CA -0.770 57.630 58.200 0.332 0.000 0.950 102 S CB 2.213 65.659 63.200 0.409 0.000 1.056 102 S HN 0.465 nan 8.310 nan 0.000 0.481 103 S N 1.666 117.499 115.700 0.221 0.000 2.502 103 S HA 0.738 5.208 4.470 -0.000 0.000 0.304 103 S C -0.103 174.643 174.600 0.242 0.000 1.097 103 S CA -0.749 57.595 58.200 0.240 0.000 1.045 103 S CB 1.411 64.674 63.200 0.105 0.000 1.019 103 S HN 0.682 nan 8.310 nan 0.000 0.481 104 V N 0.242 120.307 119.914 0.252 0.000 3.166 104 V HA 0.674 4.794 4.120 -0.000 0.000 0.317 104 V C 0.025 176.231 176.094 0.185 0.000 1.136 104 V CA -0.780 61.607 62.300 0.144 0.000 1.035 104 V CB 0.742 32.500 31.823 -0.109 0.000 1.110 104 V HN 0.987 nan 8.190 nan 0.000 0.450 105 H N -1.395 117.795 119.070 0.200 0.000 2.791 105 H HA -0.209 4.347 4.556 -0.000 0.000 0.302 105 H C -0.533 174.946 175.328 0.251 0.000 1.198 105 H CA 1.169 57.326 56.048 0.180 0.000 1.145 105 H CB -1.689 28.036 29.762 -0.062 0.000 1.385 105 H HN 0.933 nan 8.280 nan 0.000 0.409 106 Y N 1.106 121.543 120.300 0.228 0.000 2.402 106 Y HA 0.337 4.887 4.550 -0.000 0.000 0.333 106 Y C 1.158 177.134 175.900 0.126 0.000 1.076 106 Y CA 1.150 59.323 58.100 0.122 0.000 1.299 106 Y CB 0.652 39.123 38.460 0.017 0.000 1.197 106 Y HN 0.508 nan 8.280 nan 0.000 0.517 107 S N 3.523 118.981 115.700 -0.403 0.000 3.307 107 S HA -0.270 4.200 4.470 -0.000 0.000 0.634 107 S C -0.958 173.686 174.600 0.074 0.000 2.711 107 S CA 0.940 58.961 58.200 -0.298 0.000 2.940 107 S CB -0.663 62.199 63.200 -0.564 0.000 0.331 107 S HN 0.880 nan 8.310 nan 0.000 1.766 108 Q N 0.160 119.996 119.800 0.061 0.000 2.321 108 Q HA 0.518 4.858 4.340 -0.000 0.000 0.270 108 Q C 0.563 176.644 176.000 0.136 0.000 1.032 108 Q CA -0.099 55.744 55.803 0.067 0.000 0.784 108 Q CB 1.583 30.300 28.738 -0.035 0.000 1.264 108 Q HN 1.726 nan 8.270 nan 0.000 0.448 109 G N 1.872 110.765 108.800 0.156 0.000 2.321 109 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.287 109 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.287 109 G C -0.583 174.462 174.900 0.242 0.000 1.018 109 G CA 0.357 45.560 45.100 0.171 0.000 0.855 109 G HN 0.612 nan 8.290 nan 0.000 0.507 110 Y N 1.159 121.551 120.300 0.154 0.000 2.436 110 Y HA 0.382 4.932 4.550 -0.000 0.000 0.343 110 Y C 0.613 176.609 175.900 0.160 0.000 1.008 110 Y CA -1.225 56.981 58.100 0.177 0.000 1.241 110 Y CB 0.502 39.118 38.460 0.260 0.000 1.153 110 Y HN 0.161 nan 8.280 nan 0.000 0.521 111 N N 5.749 124.336 118.700 -0.189 0.000 3.250 111 N HA 0.071 4.811 4.740 -0.000 0.000 0.307 111 N C -0.995 174.215 175.510 -0.499 0.000 1.355 111 N CA 0.019 52.964 53.050 -0.174 0.000 1.192 111 N CB -0.401 38.171 38.487 0.142 0.000 1.478 111 N HN 0.654 nan 8.380 nan 0.000 0.543 112 N N -0.420 117.933 118.700 -0.579 0.000 2.961 112 N HA 0.640 5.380 4.740 -0.000 0.000 0.245 112 N C -2.008 173.482 175.510 -0.033 0.000 1.404 112 N CA -0.590 52.200 53.050 -0.433 0.000 0.880 112 N CB 1.538 39.658 38.487 -0.611 0.000 1.461 112 N HN 0.098 nan 8.380 nan 0.000 0.510 113 A N 0.686 123.537 122.820 0.051 0.000 2.515 113 A HA 0.850 5.170 4.320 -0.000 0.000 0.298 113 A C -1.684 175.992 177.584 0.154 0.000 1.059 113 A CA -0.502 51.544 52.037 0.014 0.000 0.698 113 A CB 0.552 19.539 19.000 -0.021 0.000 1.289 113 A HN 0.791 nan 8.150 nan 0.000 0.404 114 F N -1.495 118.349 119.950 -0.177 0.000 2.773 114 F HA 0.728 5.255 4.527 -0.000 0.000 0.314 114 F C -1.417 174.345 175.800 -0.063 0.000 1.160 114 F CA -1.403 56.553 58.000 -0.074 0.000 0.920 114 F CB 1.056 40.008 39.000 -0.079 0.000 1.323 114 F HN 0.791 nan 8.300 nan 0.000 0.457 115 W N 4.727 126.037 121.300 0.018 0.000 2.376 115 W HA 0.328 4.988 4.660 0.000 0.000 0.312 115 W C -0.627 175.914 176.519 0.037 0.000 1.060 115 W CA -0.707 56.589 57.345 -0.081 0.000 1.221 115 W CB 1.834 31.262 29.460 -0.053 0.000 1.281 115 W HN 0.837 nan 8.180 nan 0.000 0.456 116 N N 4.140 122.518 118.700 -0.536 0.000 2.276 116 N HA 0.122 4.862 4.740 -0.000 0.000 0.212 116 N C 1.073 176.243 175.510 -0.567 0.000 1.127 116 N CA 0.546 53.398 53.050 -0.330 0.000 0.834 116 N CB 0.196 38.603 38.487 -0.134 0.000 1.014 116 N HN 0.805 nan 8.380 nan 0.000 0.491 117 G N -1.189 106.949 108.800 -1.104 0.000 2.234 117 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.235 117 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.235 117 G C 0.757 175.286 174.900 -0.618 0.000 0.997 117 G CA 0.380 45.142 45.100 -0.562 0.000 0.623 117 G HN 0.447 nan 8.290 nan 0.000 0.514 118 S N -0.582 114.486 115.700 -1.052 0.000 2.648 118 S HA 0.355 4.825 4.470 -0.000 0.000 0.270 118 S C 0.346 174.443 174.600 -0.839 0.000 1.082 118 S CA 1.000 58.806 58.200 -0.657 0.000 1.116 118 S CB 0.815 63.819 63.200 -0.327 0.000 1.040 118 S HN 1.210 nan 8.310 nan 0.000 0.572 119 Q N -0.195 118.884 119.800 -1.203 0.000 2.685 119 Q HA 0.615 4.955 4.340 -0.000 0.000 0.301 119 Q C -1.618 174.094 176.000 -0.480 0.000 0.924 119 Q CA -0.937 54.504 55.803 -0.604 0.000 0.755 119 Q CB 0.891 29.442 28.738 -0.311 0.000 1.470 119 Q HN 0.073 nan 8.270 nan 0.000 0.434 120 M N 1.208 120.757 119.600 -0.084 0.000 2.367 120 M HA 0.637 5.117 4.480 -0.000 0.000 0.339 120 M C -1.056 174.953 176.300 -0.485 0.000 1.177 120 M CA -0.941 54.251 55.300 -0.179 0.000 1.068 120 M CB 1.976 34.599 32.600 0.038 0.000 1.602 120 M HN 0.484 nan 8.290 nan 0.000 0.457 121 V N 2.564 121.919 119.914 -0.930 0.000 2.686 121 V HA 0.472 4.592 4.120 -0.000 0.000 0.306 121 V C -1.597 173.914 176.094 -0.971 0.000 1.065 121 V CA -0.795 60.910 62.300 -0.993 0.000 0.894 121 V CB 1.871 32.665 31.823 -1.715 0.000 1.004 121 V HN 0.656 nan 8.190 nan 0.000 0.424 122 Y N 1.794 121.994 120.300 -0.167 0.000 2.361 122 Y HA 0.737 5.287 4.550 0.000 0.000 0.337 122 Y C 0.764 176.764 175.900 0.166 0.000 0.965 122 Y CA -0.458 57.642 58.100 0.001 0.000 1.091 122 Y CB 2.257 40.714 38.460 -0.005 0.000 1.182 122 Y HN 0.772 nan 8.280 nan 0.000 0.450 123 G N 0.905 109.968 108.800 0.439 0.000 2.547 123 G HA2 0.175 4.135 3.960 -0.000 0.000 0.291 123 G HA3 0.175 4.135 3.960 -0.000 0.000 0.291 123 G C 0.009 175.113 174.900 0.339 0.000 1.211 123 G CA -0.496 44.925 45.100 0.536 0.000 0.950 123 G HN 0.657 nan 8.290 nan 0.000 0.504 124 D N -0.448 120.157 120.400 0.343 0.000 2.350 124 D HA 0.240 4.880 4.640 -0.000 0.000 0.213 124 D C 1.564 178.006 176.300 0.237 0.000 1.031 124 D CA 1.213 55.378 54.000 0.275 0.000 0.861 124 D CB 0.391 41.407 40.800 0.359 0.000 0.926 124 D HN 0.898 nan 8.370 nan 0.000 0.520 125 G N 2.156 111.099 108.800 0.238 0.000 2.829 125 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.628 125 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.628 125 G C 0.084 175.106 174.900 0.203 0.000 1.412 125 G CA 0.028 45.268 45.100 0.233 0.000 0.864 125 G HN 0.185 nan 8.290 nan 0.000 0.544 126 D N -0.817 119.692 120.400 0.181 0.000 2.349 126 D HA 0.406 5.046 4.640 -0.000 0.000 0.214 126 D C 1.863 178.219 176.300 0.093 0.000 1.063 126 D CA 1.126 55.200 54.000 0.123 0.000 0.847 126 D CB -0.058 40.802 40.800 0.100 0.000 0.933 126 D HN 2.195 nan 8.370 nan 0.000 0.513 127 G N -0.135 108.728 108.800 0.105 0.000 2.205 127 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.261 127 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.261 127 G C 1.147 176.061 174.900 0.024 0.000 0.980 127 G CA 0.572 45.714 45.100 0.071 0.000 0.632 127 G HN 0.358 nan 8.290 nan 0.000 0.533 128 Q N -1.003 118.801 119.800 0.006 0.000 2.606 128 Q HA 0.140 4.480 4.340 -0.000 0.000 0.215 128 Q C 2.560 178.475 176.000 -0.143 0.000 0.908 128 Q CA 1.607 57.377 55.803 -0.055 0.000 0.908 128 Q CB -0.417 28.297 28.738 -0.039 0.000 1.120 128 Q HN 0.444 nan 8.270 nan 0.000 0.628 129 T N 0.393 114.874 114.554 -0.122 0.000 2.894 129 T HA 0.118 4.468 4.350 -0.000 0.000 0.258 129 T C 0.096 174.518 174.700 -0.462 0.000 1.043 129 T CA 0.943 62.864 62.100 -0.299 0.000 1.141 129 T CB 0.082 68.895 68.868 -0.093 0.000 0.873 129 T HN -0.063 nan 8.240 nan 0.000 0.449 130 F N -0.060 119.889 119.950 -0.002 0.000 2.613 130 F HA 0.579 5.106 4.527 -0.000 0.000 0.310 130 F C -0.313 175.517 175.800 0.051 0.000 1.085 130 F CA -1.856 56.174 58.000 0.050 0.000 0.945 130 F CB 1.542 40.596 39.000 0.090 0.000 1.298 130 F HN -0.046 nan 8.300 nan 0.000 0.455 131 I N -0.884 119.864 120.570 0.296 0.000 3.076 131 I HA 0.680 4.850 4.170 -0.000 0.000 0.313 131 I C -2.675 173.563 176.117 0.202 0.000 1.053 131 I CA -3.031 58.384 61.300 0.192 0.000 1.048 131 I CB 1.296 39.374 38.000 0.130 0.000 1.264 131 I HN 0.231 nan 8.210 nan 0.000 0.498 132 P HA -0.035 nan 4.420 nan 0.000 0.255 132 P C 0.354 177.708 177.300 0.089 0.000 1.161 132 P CA 0.313 63.479 63.100 0.110 0.000 0.768 132 P CB 0.214 31.946 31.700 0.053 0.000 0.746 133 L N 3.530 124.811 121.223 0.097 0.000 2.187 133 L HA -0.210 4.130 4.340 -0.000 0.000 0.213 133 L C 2.183 179.071 176.870 0.029 0.000 1.100 133 L CA 2.149 57.041 54.840 0.086 0.000 0.765 133 L CB -1.212 40.905 42.059 0.096 0.000 0.904 133 L HN 0.373 nan 8.230 nan 0.000 0.437 134 S N -1.350 114.255 115.700 -0.159 0.000 2.555 134 S HA -0.018 4.452 4.470 -0.000 0.000 0.230 134 S C 1.973 176.535 174.600 -0.063 0.000 0.978 134 S CA 0.513 58.465 58.200 -0.413 0.000 0.934 134 S CB -0.745 62.035 63.200 -0.700 0.000 0.766 134 S HN 0.404 nan 8.310 nan 0.000 0.533 135 G N 1.031 109.838 108.800 0.011 0.000 2.679 135 G HA2 0.360 4.320 3.960 -0.000 0.000 0.212 135 G HA3 0.360 4.320 3.960 -0.000 0.000 0.212 135 G C 0.503 175.462 174.900 0.099 0.000 1.137 135 G CA 0.142 45.305 45.100 0.104 0.000 0.787 135 G HN 0.682 nan 8.290 nan 0.000 0.534 136 G N -0.168 108.639 108.800 0.012 0.000 2.370 136 G HA2 0.437 4.397 3.960 -0.000 0.000 0.317 136 G HA3 0.437 4.397 3.960 -0.000 0.000 0.317 136 G C 0.632 175.377 174.900 -0.257 0.000 1.162 136 G CA -0.689 44.359 45.100 -0.087 0.000 0.922 136 G HN 0.117 nan 8.290 nan 0.000 0.454 137 I N 1.820 122.062 120.570 -0.546 0.000 2.394 137 I HA -0.137 4.033 4.170 -0.000 0.000 0.251 137 I C 2.182 178.136 176.117 -0.272 0.000 1.136 137 I CA 1.648 62.529 61.300 -0.698 0.000 1.425 137 I CB 0.221 37.725 38.000 -0.827 0.000 1.079 137 I HN 0.597 nan 8.210 nan 0.000 0.425 138 D N 0.112 120.402 120.400 -0.183 0.000 2.224 138 D HA -0.145 4.495 4.640 -0.000 0.000 0.205 138 D C 2.019 178.332 176.300 0.022 0.000 0.965 138 D CA 0.982 54.935 54.000 -0.078 0.000 0.852 138 D CB -0.789 39.964 40.800 -0.079 0.000 0.947 138 D HN 0.285 nan 8.370 nan 0.000 0.494 139 V N 0.575 120.498 119.914 0.014 0.000 2.283 139 V HA -0.191 3.929 4.120 -0.000 0.000 0.243 139 V C 2.781 179.000 176.094 0.208 0.000 1.039 139 V CA 1.172 63.526 62.300 0.090 0.000 1.016 139 V CB -0.386 31.489 31.823 0.086 0.000 0.650 139 V HN 0.127 nan 8.190 nan 0.000 0.449 140 V N 0.504 120.522 119.914 0.174 0.000 2.287 140 V HA -0.268 3.852 4.120 -0.000 0.000 0.248 140 V C 2.708 178.940 176.094 0.231 0.000 1.053 140 V CA 2.162 64.623 62.300 0.268 0.000 1.027 140 V CB -1.143 30.788 31.823 0.180 0.000 0.646 140 V HN 0.558 nan 8.190 nan 0.000 0.447 141 A N -0.781 122.123 122.820 0.140 0.000 1.969 141 A HA -0.268 4.052 4.320 -0.000 0.000 0.218 141 A C 2.074 179.750 177.584 0.153 0.000 1.169 141 A CA 2.038 54.154 52.037 0.131 0.000 0.635 141 A CB -0.837 18.183 19.000 0.034 0.000 0.810 141 A HN 0.783 nan 8.150 nan 0.000 0.445 142 H N -0.310 118.795 119.070 0.060 0.000 2.321 142 H HA -0.112 4.444 4.556 -0.000 0.000 0.300 142 H C 1.948 177.277 175.328 0.001 0.000 1.087 142 H CA 1.867 57.928 56.048 0.022 0.000 1.319 142 H CB 0.141 29.932 29.762 0.049 0.000 1.379 142 H HN 0.371 nan 8.280 nan 0.000 0.501 143 E N 0.316 120.708 120.200 0.320 0.000 2.072 143 E HA -0.126 4.224 4.350 -0.000 0.000 0.191 143 E C 2.306 178.964 176.600 0.095 0.000 0.985 143 E CA 0.609 57.190 56.400 0.302 0.000 0.801 143 E CB -0.453 29.410 29.700 0.270 0.000 0.750 143 E HN 0.406 nan 8.360 nan 0.000 0.452 144 L N 1.194 122.459 121.223 0.071 0.000 2.201 144 L HA -0.068 4.272 4.340 -0.000 0.000 0.212 144 L C 2.006 178.755 176.870 -0.201 0.000 1.105 144 L CA 1.596 56.394 54.840 -0.071 0.000 0.775 144 L CB -0.683 41.431 42.059 0.092 0.000 0.913 144 L HN 0.020 nan 8.230 nan 0.000 0.440 145 T N -1.739 112.754 114.554 -0.102 0.000 2.915 145 T HA -0.131 4.219 4.350 -0.000 0.000 0.269 145 T C 1.695 176.243 174.700 -0.253 0.000 1.071 145 T CA 0.984 63.002 62.100 -0.137 0.000 1.132 145 T CB -0.350 68.511 68.868 -0.010 0.000 0.878 145 T HN 0.406 nan 8.240 nan 0.000 0.479 146 H N 1.073 119.978 119.070 -0.275 0.000 2.387 146 H HA 0.113 4.669 4.556 0.000 0.000 0.299 146 H C 2.532 177.519 175.328 -0.568 0.000 1.090 146 H CA 1.280 57.142 56.048 -0.310 0.000 1.332 146 H CB -0.419 29.218 29.762 -0.208 0.000 1.386 146 H HN 0.404 nan 8.280 nan 0.000 0.516 147 A N 0.394 122.674 122.820 -0.900 0.000 1.898 147 A HA -0.091 4.229 4.320 -0.000 0.000 0.216 147 A C 2.839 180.202 177.584 -0.368 0.000 1.181 147 A CA 1.398 52.710 52.037 -1.208 0.000 0.620 147 A CB -0.763 16.991 19.000 -2.076 0.000 0.819 147 A HN 0.211 nan 8.150 nan 0.000 0.442 148 V N -0.218 119.502 119.914 -0.322 0.000 2.295 148 V HA -0.237 3.883 4.120 -0.000 0.000 0.246 148 V C 2.749 178.787 176.094 -0.093 0.000 1.049 148 V CA 2.512 64.689 62.300 -0.206 0.000 1.024 148 V CB -1.267 30.318 31.823 -0.397 0.000 0.648 148 V HN 0.599 nan 8.190 nan 0.000 0.447 149 T N -0.447 114.050 114.554 -0.095 0.000 2.746 149 T HA -0.197 4.153 4.350 -0.000 0.000 0.267 149 T C 1.645 176.348 174.700 0.005 0.000 1.039 149 T CA 1.690 63.777 62.100 -0.022 0.000 1.142 149 T CB -0.409 68.479 68.868 0.033 0.000 0.866 149 T HN 0.461 nan 8.240 nan 0.000 0.444 150 D N 0.150 120.547 120.400 -0.004 0.000 2.182 150 D HA -0.058 4.582 4.640 -0.000 0.000 0.201 150 D C 1.378 177.635 176.300 -0.072 0.000 0.986 150 D CA 1.075 55.065 54.000 -0.017 0.000 0.847 150 D CB -0.242 40.561 40.800 0.004 0.000 0.942 150 D HN 0.489 nan 8.370 nan 0.000 0.467 151 Y N -0.032 120.259 120.300 -0.016 0.000 2.511 151 Y HA 0.033 4.583 4.550 0.000 0.000 0.279 151 Y C 2.044 177.923 175.900 -0.035 0.000 1.157 151 Y CA 0.672 58.774 58.100 0.005 0.000 1.300 151 Y CB 0.265 38.747 38.460 0.037 0.000 1.052 151 Y HN 0.029 nan 8.280 nan 0.000 0.529 152 T N -4.483 110.103 114.554 0.053 0.000 3.066 152 T HA 0.328 4.678 4.350 -0.000 0.000 0.176 152 T C 2.151 176.834 174.700 -0.029 0.000 0.826 152 T CA 0.372 62.461 62.100 -0.019 0.000 1.280 152 T CB -0.781 68.032 68.868 -0.091 0.000 2.214 152 T HN -0.085 nan 8.240 nan 0.000 0.399 153 A N 1.131 123.932 122.820 -0.032 0.000 1.940 153 A HA 0.367 4.687 4.320 -0.000 0.000 0.219 153 A C 2.213 179.802 177.584 0.009 0.000 1.176 153 A CA 1.907 53.939 52.037 -0.009 0.000 0.631 153 A CB -1.764 17.243 19.000 0.012 0.000 0.814 153 A HN 2.055 nan 8.150 nan 0.000 0.446 154 G N -1.353 107.455 108.800 0.014 0.000 2.221 154 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.265 154 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.265 154 G C 0.039 174.969 174.900 0.051 0.000 1.041 154 G CA 0.213 45.323 45.100 0.018 0.000 0.807 154 G HN 0.565 nan 8.290 nan 0.000 0.502 155 L N 0.240 121.510 121.223 0.079 0.000 2.628 155 L HA 0.089 4.429 4.340 -0.000 0.000 0.274 155 L C 1.578 178.531 176.870 0.138 0.000 1.209 155 L CA 0.051 54.958 54.840 0.112 0.000 0.930 155 L CB 0.196 42.341 42.059 0.145 0.000 1.183 155 L HN 0.205 nan 8.230 nan 0.000 0.492 156 I N 3.601 124.241 120.570 0.116 0.000 2.710 156 I HA -0.173 3.997 4.170 -0.000 0.000 0.286 156 I C 0.305 176.535 176.117 0.188 0.000 1.181 156 I CA 0.149 61.525 61.300 0.127 0.000 1.430 156 I CB 0.088 38.138 38.000 0.083 0.000 1.367 156 I HN 0.457 nan 8.210 nan 0.000 0.577 157 Y N 6.698 127.023 120.300 0.042 0.000 2.851 157 Y HA 0.179 4.729 4.550 -0.000 0.000 0.369 157 Y C 0.308 176.233 175.900 0.042 0.000 1.226 157 Y CA 0.280 58.406 58.100 0.043 0.000 1.949 157 Y CB -0.364 38.112 38.460 0.027 0.000 2.059 157 Y HN 0.515 nan 8.280 nan 0.000 0.420 158 Q N 1.729 121.515 119.800 -0.023 0.000 2.426 158 Q HA 0.262 4.602 4.340 -0.000 0.000 0.278 158 Q C -0.357 175.619 176.000 -0.041 0.000 1.007 158 Q CA -0.726 55.048 55.803 -0.047 0.000 0.850 158 Q CB 1.131 29.877 28.738 0.013 0.000 1.427 158 Q HN 0.492 nan 8.270 nan 0.000 0.391 159 N N 1.165 119.836 118.700 -0.048 0.000 1.189 159 N HA -0.314 4.426 4.740 -0.000 0.000 0.105 159 N C 0.492 175.973 175.510 -0.047 0.000 0.794 159 N CA 1.740 54.760 53.050 -0.050 0.000 0.837 159 N CB -0.637 37.819 38.487 -0.052 0.000 0.971 159 N HN 0.822 nan 8.380 nan 0.000 0.657 160 E N 0.460 120.607 120.200 -0.088 0.000 2.110 160 E HA -0.069 4.281 4.350 -0.000 0.000 0.193 160 E C 1.839 178.530 176.600 0.152 0.000 0.988 160 E CA 1.556 57.897 56.400 -0.099 0.000 0.804 160 E CB -0.140 29.379 29.700 -0.302 0.000 0.745 160 E HN 0.421 nan 8.360 nan 0.000 0.458 161 S N 0.168 115.929 115.700 0.102 0.000 2.382 161 S HA -0.118 4.352 4.470 -0.000 0.000 0.228 161 S C 2.012 176.698 174.600 0.145 0.000 1.027 161 S CA 1.026 59.309 58.200 0.138 0.000 0.991 161 S CB -0.328 62.930 63.200 0.096 0.000 0.823 161 S HN 0.464 nan 8.310 nan 0.000 0.469 162 G N 1.102 109.943 108.800 0.068 0.000 2.421 162 G HA2 0.043 4.003 3.960 -0.000 0.000 0.217 162 G HA3 0.043 4.003 3.960 -0.000 0.000 0.217 162 G C 1.507 176.400 174.900 -0.011 0.000 1.143 162 G CA 0.739 45.818 45.100 -0.036 0.000 0.784 162 G HN 0.563 nan 8.290 nan 0.000 0.541 163 A N 0.701 123.580 122.820 0.099 0.000 1.930 163 A HA 0.118 4.438 4.320 -0.000 0.000 0.217 163 A C 2.350 180.084 177.584 0.249 0.000 1.175 163 A CA 1.010 53.168 52.037 0.203 0.000 0.627 163 A CB -0.278 18.969 19.000 0.413 0.000 0.815 163 A HN 0.373 nan 8.150 nan 0.000 0.443 164 I N -0.076 120.675 120.570 0.302 0.000 2.252 164 I HA -0.235 3.935 4.170 -0.000 0.000 0.245 164 I C 2.507 178.745 176.117 0.203 0.000 1.102 164 I CA 1.248 62.688 61.300 0.232 0.000 1.385 164 I CB -0.444 37.703 38.000 0.245 0.000 1.064 164 I HN 0.408 nan 8.210 nan 0.000 0.414 165 N N 1.101 119.930 118.700 0.216 0.000 2.061 165 N HA -0.241 4.499 4.740 -0.000 0.000 0.193 165 N C 1.782 177.429 175.510 0.229 0.000 1.030 165 N CA 1.703 54.904 53.050 0.252 0.000 0.856 165 N CB -0.062 38.649 38.487 0.373 0.000 1.023 165 N HN 0.251 nan 8.380 nan 0.000 0.424 166 E N 0.688 121.031 120.200 0.238 0.000 2.051 166 E HA -0.083 4.267 4.350 -0.000 0.000 0.192 166 E C 1.902 178.577 176.600 0.125 0.000 0.991 166 E CA 1.054 57.579 56.400 0.207 0.000 0.799 166 E CB -0.553 29.224 29.700 0.127 0.000 0.748 166 E HN 0.467 nan 8.360 nan 0.000 0.449 167 A N 1.476 124.370 122.820 0.123 0.000 1.908 167 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 167 A C 2.199 179.815 177.584 0.054 0.000 1.181 167 A CA 1.146 53.235 52.037 0.086 0.000 0.627 167 A CB -0.494 18.549 19.000 0.072 0.000 0.818 167 A HN 0.163 nan 8.150 nan 0.000 0.445 168 I N 0.104 120.738 120.570 0.107 0.000 2.208 168 I HA -0.178 3.992 4.170 -0.000 0.000 0.245 168 I C 2.551 178.739 176.117 0.118 0.000 1.097 168 I CA 1.733 63.139 61.300 0.177 0.000 1.363 168 I CB -1.441 36.714 38.000 0.259 0.000 1.051 168 I HN 0.230 nan 8.210 nan 0.000 0.413 169 S N 0.401 116.028 115.700 -0.122 0.000 2.383 169 S HA -0.149 4.321 4.470 -0.000 0.000 0.227 169 S C 1.563 176.067 174.600 -0.161 0.000 1.026 169 S CA 1.112 59.063 58.200 -0.416 0.000 0.981 169 S CB -0.103 62.252 63.200 -1.408 0.000 0.818 169 S HN 0.423 nan 8.310 nan 0.000 0.472 170 D N 1.276 121.687 120.400 0.018 0.000 2.123 170 D HA 0.048 4.688 4.640 -0.000 0.000 0.200 170 D C 1.839 178.151 176.300 0.020 0.000 0.976 170 D CA 0.651 54.740 54.000 0.147 0.000 0.831 170 D CB -0.262 40.635 40.800 0.163 0.000 0.974 170 D HN 0.338 nan 8.370 nan 0.000 0.469 171 I N 0.035 120.560 120.570 -0.075 0.000 2.142 171 I HA -0.274 3.896 4.170 -0.000 0.000 0.240 171 I C 1.998 177.916 176.117 -0.332 0.000 1.078 171 I CA 1.008 62.156 61.300 -0.254 0.000 1.343 171 I CB -0.231 37.470 38.000 -0.499 0.000 1.046 171 I HN -0.096 nan 8.210 nan 0.000 0.405 172 F N 0.817 120.736 119.950 -0.051 0.000 2.407 172 F HA -0.020 4.507 4.527 -0.000 0.000 0.299 172 F C 2.442 178.135 175.800 -0.178 0.000 1.097 172 F CA 1.095 59.039 58.000 -0.093 0.000 1.422 172 F CB -1.131 37.890 39.000 0.035 0.000 1.067 172 F HN 0.006 nan 8.300 nan 0.000 0.539 173 G N -0.889 107.932 108.800 0.036 0.000 2.418 173 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.217 173 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.217 173 G C 1.774 176.615 174.900 -0.098 0.000 1.158 173 G CA 1.458 46.559 45.100 0.001 0.000 0.771 173 G HN 0.276 nan 8.290 nan 0.000 0.545 174 T N 1.218 115.700 114.554 -0.119 0.000 2.812 174 T HA 0.041 4.391 4.350 -0.000 0.000 0.264 174 T C 2.413 177.013 174.700 -0.168 0.000 1.042 174 T CA 0.578 62.567 62.100 -0.185 0.000 1.140 174 T CB -0.151 68.577 68.868 -0.234 0.000 0.870 174 T HN 0.129 nan 8.240 nan 0.000 0.445 175 L N 0.742 121.832 121.223 -0.221 0.000 2.141 175 L HA -0.048 4.292 4.340 -0.000 0.000 0.209 175 L C 2.536 179.217 176.870 -0.314 0.000 1.094 175 L CA 0.750 55.464 54.840 -0.210 0.000 0.763 175 L CB -0.545 41.394 42.059 -0.199 0.000 0.908 175 L HN 0.160 nan 8.230 nan 0.000 0.437 176 V N -0.204 119.422 119.914 -0.480 0.000 2.548 176 V HA -0.247 3.873 4.120 -0.000 0.000 0.249 176 V C 2.426 178.439 176.094 -0.135 0.000 1.055 176 V CA 1.675 63.702 62.300 -0.455 0.000 1.065 176 V CB -0.286 31.299 31.823 -0.395 0.000 0.681 176 V HN 0.481 nan 8.190 nan 0.000 0.462 177 E N -0.261 119.835 120.200 -0.172 0.000 2.110 177 E HA -0.224 4.126 4.350 -0.000 0.000 0.193 177 E C 2.052 178.521 176.600 -0.217 0.000 0.988 177 E CA 1.474 57.743 56.400 -0.217 0.000 0.804 177 E CB -0.139 29.374 29.700 -0.311 0.000 0.745 177 E HN 0.572 nan 8.360 nan 0.000 0.458 178 F N -0.482 119.362 119.950 -0.176 0.000 2.206 178 F HA -0.120 4.407 4.527 -0.000 0.000 0.298 178 F C 2.158 177.941 175.800 -0.028 0.000 1.090 178 F CA 1.219 59.142 58.000 -0.127 0.000 1.323 178 F CB -0.508 38.389 39.000 -0.171 0.000 1.028 178 F HN 0.166 nan 8.300 nan 0.000 0.492 179 Y N 0.641 120.980 120.300 0.064 0.000 2.165 179 Y HA -0.222 4.328 4.550 0.000 0.000 0.286 179 Y C 2.249 178.178 175.900 0.048 0.000 1.155 179 Y CA 1.440 59.584 58.100 0.072 0.000 1.164 179 Y CB -0.642 37.872 38.460 0.090 0.000 0.978 179 Y HN -0.033 nan 8.280 nan 0.000 0.513 180 A N -0.182 122.638 122.820 0.000 0.000 2.167 180 A HA -0.041 4.279 4.320 -0.000 0.000 0.214 180 A C 1.199 178.740 177.584 -0.072 0.000 1.151 180 A CA 0.827 52.827 52.037 -0.062 0.000 0.735 180 A CB -0.546 18.490 19.000 0.060 0.000 0.802 180 A HN 0.641 nan 8.150 nan 0.000 0.467 181 N N -0.816 117.838 118.700 -0.077 0.000 2.727 181 N HA -0.168 4.572 4.740 -0.000 0.000 0.249 181 N C -0.083 175.372 175.510 -0.092 0.000 1.048 181 N CA 1.180 54.182 53.050 -0.080 0.000 0.714 181 N CB -1.093 37.363 38.487 -0.052 0.000 0.959 181 N HN 0.753 nan 8.380 nan 0.000 0.544 182 K N 1.533 121.861 120.400 -0.120 0.000 2.231 182 K HA 0.107 4.427 4.320 -0.000 0.000 0.255 182 K C -0.118 176.388 176.600 -0.156 0.000 1.108 182 K CA -0.308 55.919 56.287 -0.100 0.000 0.997 182 K CB -0.080 32.376 32.500 -0.072 0.000 1.549 182 K HN 0.140 nan 8.250 nan 0.000 0.419 183 N N 3.222 121.841 118.700 -0.135 0.000 2.689 183 N HA -0.138 4.602 4.740 -0.000 0.000 0.263 183 N C -2.459 172.899 175.510 -0.254 0.000 0.987 183 N CA 0.604 53.567 53.050 -0.145 0.000 0.782 183 N CB -0.731 37.699 38.487 -0.096 0.000 0.903 183 N HN 0.572 nan 8.380 nan 0.000 0.547 184 P HA 0.153 nan 4.420 nan 0.000 0.271 184 P C -0.161 176.720 177.300 -0.699 0.000 1.218 184 P CA 0.413 63.012 63.100 -0.834 0.000 0.780 184 P CB 0.848 31.658 31.700 -1.483 0.000 0.901 185 D N 0.186 120.174 120.400 -0.686 0.000 2.692 185 D HA 0.263 4.903 4.640 -0.000 0.000 0.303 185 D C -1.163 175.008 176.300 -0.215 0.000 1.278 185 D CA -0.618 53.242 54.000 -0.234 0.000 0.852 185 D CB -0.151 40.608 40.800 -0.068 0.000 1.375 185 D HN 0.234 nan 8.370 nan 0.000 0.453 186 W N 0.123 121.492 121.300 0.114 0.000 3.015 186 W HA 0.349 5.009 4.660 -0.000 0.000 0.429 186 W C -0.138 176.395 176.519 0.022 0.000 0.976 186 W CA -0.384 57.032 57.345 0.118 0.000 2.086 186 W CB 0.537 30.082 29.460 0.140 0.000 1.125 186 W HN 0.059 nan 8.180 nan 0.000 0.721 187 E N 0.694 120.970 120.200 0.126 0.000 2.222 187 E HA 0.395 4.745 4.350 -0.000 0.000 0.267 187 E C -0.241 176.375 176.600 0.027 0.000 0.963 187 E CA -0.760 55.693 56.400 0.088 0.000 0.837 187 E CB 2.307 32.054 29.700 0.078 0.000 1.183 187 E HN -0.189 nan 8.360 nan 0.000 0.403 188 I N 0.655 121.230 120.570 0.010 0.000 2.389 188 I HA 0.257 4.427 4.170 -0.000 0.000 0.288 188 I C 1.119 177.197 176.117 -0.065 0.000 0.999 188 I CA -0.202 61.084 61.300 -0.023 0.000 1.129 188 I CB 0.561 38.558 38.000 -0.004 0.000 1.288 188 I HN 0.789 nan 8.210 nan 0.000 0.444 189 G N 5.396 114.176 108.800 -0.033 0.000 2.148 189 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.254 189 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.254 189 G C 1.017 175.950 174.900 0.055 0.000 0.981 189 G CA 0.550 45.662 45.100 0.019 0.000 0.670 189 G HN 0.749 nan 8.290 nan 0.000 0.528 190 E N 0.848 121.059 120.200 0.019 0.000 2.160 190 E HA -0.165 4.185 4.350 -0.000 0.000 0.195 190 E C 1.300 177.938 176.600 0.064 0.000 0.991 190 E CA 1.678 58.109 56.400 0.051 0.000 0.810 190 E CB -0.404 29.312 29.700 0.027 0.000 0.742 190 E HN 0.443 nan 8.360 nan 0.000 0.466 191 D N 0.866 121.291 120.400 0.043 0.000 2.269 191 D HA -0.063 4.577 4.640 -0.000 0.000 0.208 191 D C 1.843 178.193 176.300 0.083 0.000 0.963 191 D CA 1.569 55.594 54.000 0.041 0.000 0.864 191 D CB 0.447 41.252 40.800 0.007 0.000 0.936 191 D HN 0.364 nan 8.370 nan 0.000 0.505 192 V N -2.908 117.095 119.914 0.148 0.000 3.432 192 V HA 0.247 4.367 4.120 -0.000 0.000 0.298 192 V C 0.055 176.320 176.094 0.284 0.000 1.464 192 V CA -0.708 61.724 62.300 0.220 0.000 1.046 192 V CB -0.703 31.282 31.823 0.269 0.000 0.887 192 V HN -0.123 nan 8.190 nan 0.000 0.441 193 Y N 3.436 123.736 120.300 0.000 0.000 2.308 193 Y HA 0.482 5.032 4.550 -0.000 0.000 0.329 193 Y C 1.197 176.959 175.900 -0.229 0.000 1.111 193 Y CA 0.118 58.049 58.100 -0.282 0.000 1.179 193 Y CB 0.898 39.180 38.460 -0.297 0.000 1.201 193 Y HN 0.594 nan 8.280 nan 0.000 0.483 194 T N 5.426 119.495 114.554 -0.808 0.000 2.835 194 T HA -0.130 4.220 4.350 -0.000 0.000 0.469 194 T C -1.862 172.678 174.700 -0.268 0.000 0.780 194 T CA 0.135 61.875 62.100 -0.600 0.000 2.422 194 T CB -1.010 67.396 68.868 -0.770 0.000 1.640 194 T HN 0.691 nan 8.240 nan 0.000 0.525 195 P HA -0.036 nan 4.420 nan 0.000 0.221 195 P C 1.641 178.900 177.300 -0.069 0.000 1.145 195 P CA 1.505 64.561 63.100 -0.074 0.000 0.795 195 P CB -0.454 31.226 31.700 -0.033 0.000 0.775 196 G N -0.798 107.946 108.800 -0.094 0.000 2.985 196 G HA2 0.199 4.159 3.960 -0.000 0.000 0.209 196 G HA3 0.199 4.159 3.960 -0.000 0.000 0.209 196 G C 0.608 175.465 174.900 -0.072 0.000 1.165 196 G CA -0.043 45.014 45.100 -0.071 0.000 0.776 196 G HN 0.252 nan 8.290 nan 0.000 0.541 197 I N 1.543 122.057 120.570 -0.093 0.000 2.478 197 I HA 0.260 4.430 4.170 -0.000 0.000 0.287 197 I C -0.284 175.807 176.117 -0.043 0.000 1.042 197 I CA -0.764 60.494 61.300 -0.070 0.000 1.067 197 I CB 2.325 40.266 38.000 -0.098 0.000 1.233 197 I HN 0.036 nan 8.210 nan 0.000 0.431 198 S N 3.327 119.018 115.700 -0.015 0.000 2.617 198 S HA 0.752 5.222 4.470 -0.000 0.000 0.283 198 S C 0.919 175.534 174.600 0.026 0.000 1.189 198 S CA 0.205 58.407 58.200 0.004 0.000 1.036 198 S CB 1.723 64.925 63.200 0.003 0.000 1.014 198 S HN 1.197 nan 8.310 nan 0.000 0.522 199 G N 1.050 109.874 108.800 0.039 0.000 2.179 199 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.260 199 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.260 199 G C -0.232 174.733 174.900 0.107 0.000 0.977 199 G CA 0.370 45.505 45.100 0.059 0.000 0.641 199 G HN 1.154 nan 8.290 nan 0.000 0.533 200 D N 0.099 120.576 120.400 0.128 0.000 2.494 200 D HA 0.811 5.451 4.640 -0.000 0.000 0.259 200 D C 0.398 176.808 176.300 0.184 0.000 1.109 200 D CA 0.119 54.253 54.000 0.222 0.000 1.040 200 D CB 1.390 42.323 40.800 0.221 0.000 1.175 200 D HN 1.024 nan 8.370 nan 0.000 0.584 201 S N -1.607 114.127 115.700 0.057 0.000 2.661 201 S HA 0.290 4.760 4.470 -0.000 0.000 0.268 201 S C 0.223 174.304 174.600 -0.865 0.000 1.162 201 S CA -0.759 57.325 58.200 -0.194 0.000 0.817 201 S CB 0.937 64.096 63.200 -0.069 0.000 1.141 201 S HN 0.346 nan 8.310 nan 0.000 0.477 202 L N 0.593 121.266 121.223 -0.917 0.000 2.095 202 L HA 0.473 4.813 4.340 -0.000 0.000 0.204 202 L C 0.777 177.265 176.870 -0.637 0.000 1.080 202 L CA 1.469 55.700 54.840 -1.015 0.000 0.759 202 L CB -0.440 41.217 42.059 -0.669 0.000 0.914 202 L HN 0.727 nan 8.230 nan 0.000 0.439 203 R N -1.720 118.579 120.500 -0.335 0.000 2.774 203 R HA 0.505 4.845 4.340 -0.000 0.000 0.272 203 R C -1.226 175.151 176.300 0.129 0.000 1.000 203 R CA -0.511 55.570 56.100 -0.032 0.000 0.906 203 R CB 1.929 32.241 30.300 0.021 0.000 1.227 203 R HN -0.005 nan 8.270 nan 0.000 0.468 204 S N 1.302 117.145 115.700 0.238 0.000 2.532 204 S HA 0.334 4.804 4.470 -0.000 0.000 0.299 204 S C 0.529 175.167 174.600 0.064 0.000 1.105 204 S CA -0.623 57.674 58.200 0.163 0.000 1.018 204 S CB 1.338 64.617 63.200 0.132 0.000 1.021 204 S HN 0.668 nan 8.310 nan 0.000 0.483 205 M N 2.933 122.566 119.600 0.056 0.000 2.394 205 M HA 0.015 4.495 4.480 -0.000 0.000 0.266 205 M C 2.251 178.397 176.300 -0.258 0.000 1.098 205 M CA 0.926 56.240 55.300 0.022 0.000 1.149 205 M CB -0.295 32.445 32.600 0.234 0.000 1.369 205 M HN 0.812 nan 8.290 nan 0.000 0.450 206 S N -0.530 114.875 115.700 -0.491 0.000 2.406 206 S HA -0.094 4.375 4.470 -0.000 0.000 0.228 206 S C 0.634 174.849 174.600 -0.642 0.000 1.020 206 S CA 1.134 58.614 58.200 -1.199 0.000 0.965 206 S CB -0.080 62.507 63.200 -1.022 0.000 0.798 206 S HN 0.419 nan 8.310 nan 0.000 0.488 207 D N 0.832 121.035 120.400 -0.329 0.000 2.668 207 D HA 0.414 5.054 4.640 -0.000 0.000 0.247 207 D C -2.525 173.705 176.300 -0.118 0.000 1.268 207 D CA -1.964 51.911 54.000 -0.208 0.000 0.842 207 D CB 1.330 42.014 40.800 -0.195 0.000 1.399 207 D HN -0.086 nan 8.370 nan 0.000 0.530 208 P HA -0.128 nan 4.420 nan 0.000 0.216 208 P C 1.244 178.563 177.300 0.032 0.000 1.150 208 P CA 1.369 64.487 63.100 0.030 0.000 0.843 208 P CB 0.288 32.025 31.700 0.060 0.000 0.787 209 A N -0.267 122.561 122.820 0.013 0.000 2.070 209 A HA -0.219 4.101 4.320 -0.000 0.000 0.220 209 A C 2.221 179.763 177.584 -0.069 0.000 1.159 209 A CA 1.571 53.616 52.037 0.013 0.000 0.656 209 A CB -1.181 17.842 19.000 0.039 0.000 0.800 209 A HN 0.154 nan 8.150 nan 0.000 0.453 210 K N -1.537 118.750 120.400 -0.188 0.000 2.152 210 K HA -0.178 4.142 4.320 -0.000 0.000 0.206 210 K C 0.339 176.640 176.600 -0.498 0.000 1.048 210 K CA 1.616 57.662 56.287 -0.401 0.000 0.933 210 K CB -0.223 31.906 32.500 -0.619 0.000 0.721 210 K HN 0.561 nan 8.250 nan 0.000 0.447 211 Y N -0.764 119.540 120.300 0.006 0.000 2.681 211 Y HA 0.299 4.849 4.550 -0.000 0.000 0.267 211 Y C 1.010 176.917 175.900 0.012 0.000 1.166 211 Y CA -0.154 57.950 58.100 0.007 0.000 1.209 211 Y CB 1.026 39.481 38.460 -0.008 0.000 1.161 211 Y HN 0.259 nan 8.280 nan 0.000 0.534 212 G N -0.350 108.509 108.800 0.097 0.000 2.176 212 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.253 212 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.253 212 G C -0.199 174.752 174.900 0.085 0.000 0.979 212 G CA 0.036 45.184 45.100 0.080 0.000 0.641 212 G HN 0.273 nan 8.290 nan 0.000 0.530 213 D N 1.744 122.207 120.400 0.104 0.000 2.264 213 D HA 0.449 5.089 4.640 -0.000 0.000 0.249 213 D C -1.883 174.491 176.300 0.123 0.000 1.070 213 D CA -1.129 52.936 54.000 0.109 0.000 0.912 213 D CB 1.459 42.332 40.800 0.122 0.000 1.193 213 D HN 0.184 nan 8.370 nan 0.000 0.427 214 P HA 0.064 nan 4.420 nan 0.000 0.271 214 P C -0.217 177.209 177.300 0.210 0.000 1.216 214 P CA -0.159 63.048 63.100 0.178 0.000 0.776 214 P CB 0.791 32.599 31.700 0.180 0.000 0.881 215 D N -0.133 120.437 120.400 0.283 0.000 2.535 215 D HA 0.106 4.746 4.640 -0.000 0.000 0.229 215 D C 0.019 176.643 176.300 0.540 0.000 1.238 215 D CA 0.001 54.218 54.000 0.361 0.000 0.824 215 D CB -0.284 40.744 40.800 0.381 0.000 1.045 215 D HN 0.419 nan 8.370 nan 0.000 0.500 216 H N -0.709 118.524 119.070 0.273 0.000 3.085 216 H HA 0.055 4.611 4.556 -0.000 0.000 0.356 216 H C -0.799 174.641 175.328 0.187 0.000 1.178 216 H CA -0.552 55.596 56.048 0.167 0.000 1.214 216 H CB 1.171 30.834 29.762 -0.166 0.000 1.881 216 H HN -0.177 nan 8.280 nan 0.000 0.538 217 Y N 3.181 123.376 120.300 -0.175 0.000 2.315 217 Y HA -0.256 4.294 4.550 -0.000 0.000 0.288 217 Y C 2.442 178.422 175.900 0.134 0.000 1.154 217 Y CA 2.486 60.609 58.100 0.038 0.000 1.229 217 Y CB 0.082 38.535 38.460 -0.012 0.000 0.980 217 Y HN 0.580 nan 8.280 nan 0.000 0.540 218 S N -0.927 114.981 115.700 0.347 0.000 2.474 218 S HA -0.115 4.355 4.470 -0.000 0.000 0.235 218 S C 1.406 176.032 174.600 0.043 0.000 0.997 218 S CA 0.983 59.276 58.200 0.156 0.000 0.949 218 S CB -0.317 62.969 63.200 0.142 0.000 0.766 218 S HN 0.499 nan 8.310 nan 0.000 0.517 219 K N 1.521 121.974 120.400 0.087 0.000 2.399 219 K HA 0.161 4.481 4.320 -0.000 0.000 0.204 219 K C 0.311 176.946 176.600 0.058 0.000 1.023 219 K CA -0.383 55.945 56.287 0.068 0.000 1.127 219 K CB 0.331 32.900 32.500 0.115 0.000 0.856 219 K HN 0.557 nan 8.250 nan 0.000 0.514 220 R N 0.554 121.039 120.500 -0.025 0.000 2.679 220 R HA -0.014 4.326 4.340 -0.000 0.000 0.268 220 R C -0.587 175.722 176.300 0.014 0.000 1.044 220 R CA -0.311 55.769 56.100 -0.033 0.000 1.105 220 R CB 0.111 30.251 30.300 -0.266 0.000 0.989 220 R HN -0.056 nan 8.270 nan 0.000 0.447 221 Y N 2.459 122.731 120.300 -0.046 0.000 2.335 221 Y HA 0.084 4.634 4.550 -0.000 0.000 0.331 221 Y C 0.630 176.490 175.900 -0.066 0.000 1.094 221 Y CA 0.266 58.345 58.100 -0.034 0.000 1.253 221 Y CB 1.279 39.740 38.460 0.001 0.000 1.203 221 Y HN 0.843 nan 8.280 nan 0.000 0.508 222 T N 1.581 115.759 114.554 -0.626 0.000 3.085 222 T HA 0.398 4.748 4.350 -0.000 0.000 0.264 222 T C 0.788 175.082 174.700 -0.676 0.000 1.019 222 T CA 0.073 61.861 62.100 -0.520 0.000 0.910 222 T CB -0.365 68.322 68.868 -0.301 0.000 1.059 222 T HN 0.741 nan 8.240 nan 0.000 0.542 223 G N 1.469 109.426 108.800 -1.405 0.000 2.553 223 G HA2 0.398 4.358 3.960 -0.000 0.000 0.278 223 G HA3 0.398 4.358 3.960 -0.000 0.000 0.278 223 G C 0.974 175.690 174.900 -0.306 0.000 1.349 223 G CA 0.221 44.841 45.100 -0.800 0.000 1.037 223 G HN 0.356 nan 8.290 nan 0.000 0.508 224 T N -2.806 111.742 114.554 -0.010 0.000 3.022 224 T HA 0.203 4.553 4.350 -0.000 0.000 0.250 224 T C 0.920 175.716 174.700 0.160 0.000 1.060 224 T CA 0.062 62.200 62.100 0.063 0.000 1.013 224 T CB -0.002 68.885 68.868 0.032 0.000 0.982 224 T HN 0.468 nan 8.240 nan 0.000 0.508 225 Q N 1.612 121.580 119.800 0.279 0.000 2.421 225 Q HA 0.206 4.546 4.340 -0.000 0.000 0.255 225 Q C -0.105 176.000 176.000 0.174 0.000 1.013 225 Q CA 0.147 56.067 55.803 0.194 0.000 0.895 225 Q CB 0.231 29.055 28.738 0.144 0.000 1.271 225 Q HN 0.341 nan 8.270 nan 0.000 0.460 226 D N 1.462 121.926 120.400 0.106 0.000 2.708 226 D HA -0.219 4.421 4.640 -0.000 0.000 0.236 226 D C -0.837 175.518 176.300 0.092 0.000 1.146 226 D CA 0.824 54.892 54.000 0.114 0.000 0.662 226 D CB -1.307 39.553 40.800 0.100 0.000 1.059 226 D HN 0.773 nan 8.370 nan 0.000 0.428 227 N N -1.035 117.712 118.700 0.078 0.000 2.721 227 N HA -0.184 4.556 4.740 -0.000 0.000 0.249 227 N C 0.965 176.486 175.510 0.018 0.000 1.072 227 N CA 1.974 55.042 53.050 0.031 0.000 0.710 227 N CB -1.487 36.983 38.487 -0.030 0.000 0.993 227 N HN 1.230 nan 8.380 nan 0.000 0.547 228 G N -1.685 107.169 108.800 0.091 0.000 2.132 228 G HA2 0.067 4.027 3.960 -0.000 0.000 0.228 228 G HA3 0.067 4.027 3.960 -0.000 0.000 0.228 228 G C 0.752 175.769 174.900 0.194 0.000 1.000 228 G CA 0.686 45.844 45.100 0.096 0.000 0.693 228 G HN 1.540 nan 8.290 nan 0.000 0.515 229 G N -1.864 107.088 108.800 0.253 0.000 2.225 229 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.264 229 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.264 229 G C 1.690 176.644 174.900 0.088 0.000 1.060 229 G CA 1.446 46.673 45.100 0.212 0.000 0.833 229 G HN 2.157 nan 8.290 nan 0.000 0.498 230 V N -3.508 116.383 119.914 -0.038 0.000 2.490 230 V HA -0.112 4.008 4.120 -0.000 0.000 0.250 230 V C 1.976 177.965 176.094 -0.175 0.000 1.061 230 V CA 2.544 64.729 62.300 -0.192 0.000 1.064 230 V CB -0.651 30.825 31.823 -0.579 0.000 0.670 230 V HN 0.536 nan 8.190 nan 0.000 0.461 231 H N -0.829 118.269 119.070 0.047 0.000 2.539 231 H HA 0.436 4.992 4.556 -0.000 0.000 0.269 231 H C 1.771 177.141 175.328 0.070 0.000 0.980 231 H CA 0.903 57.002 56.048 0.086 0.000 1.152 231 H CB 0.227 30.035 29.762 0.076 0.000 1.407 231 H HN 0.431 nan 8.280 nan 0.000 0.564 232 I N -0.312 120.343 120.570 0.142 0.000 2.900 232 I HA -0.090 4.080 4.170 -0.000 0.000 0.251 232 I C 1.375 177.585 176.117 0.154 0.000 1.102 232 I CA 0.240 61.604 61.300 0.106 0.000 1.457 232 I CB 0.085 38.091 38.000 0.010 0.000 1.285 232 I HN 0.129 nan 8.210 nan 0.000 0.459 233 N N 1.188 120.003 118.700 0.191 0.000 2.573 233 N HA -0.096 4.644 4.740 -0.000 0.000 0.187 233 N C 1.860 177.567 175.510 0.328 0.000 1.107 233 N CA 1.274 54.492 53.050 0.279 0.000 0.918 233 N CB -0.216 38.446 38.487 0.290 0.000 0.966 233 N HN 0.367 nan 8.380 nan 0.000 0.448 234 S N -0.573 115.264 115.700 0.228 0.000 2.442 234 S HA -0.052 4.418 4.470 -0.000 0.000 0.236 234 S C 2.104 176.784 174.600 0.134 0.000 1.007 234 S CA 0.957 59.264 58.200 0.178 0.000 0.965 234 S CB -0.752 62.538 63.200 0.150 0.000 0.773 234 S HN 0.314 nan 8.310 nan 0.000 0.504 235 G N 2.029 110.918 108.800 0.149 0.000 2.450 235 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.220 235 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.220 235 G C 1.321 176.281 174.900 0.101 0.000 1.130 235 G CA 0.913 46.084 45.100 0.118 0.000 0.760 235 G HN 0.595 nan 8.290 nan 0.000 0.557 236 I N 0.682 121.339 120.570 0.145 0.000 2.252 236 I HA -0.119 4.051 4.170 -0.000 0.000 0.245 236 I C 2.378 178.479 176.117 -0.025 0.000 1.102 236 I CA 0.578 61.955 61.300 0.129 0.000 1.385 236 I CB -0.086 38.092 38.000 0.295 0.000 1.064 236 I HN 0.077 nan 8.210 nan 0.000 0.414 237 I N 0.525 121.034 120.570 -0.102 0.000 2.406 237 I HA -0.163 4.007 4.170 -0.000 0.000 0.249 237 I C 2.123 178.178 176.117 -0.103 0.000 1.122 237 I CA 1.225 62.432 61.300 -0.154 0.000 1.431 237 I CB -1.569 36.334 38.000 -0.161 0.000 1.087 237 I HN 0.267 nan 8.210 nan 0.000 0.424 238 N N 1.496 120.170 118.700 -0.043 0.000 2.104 238 N HA -0.219 4.521 4.740 -0.000 0.000 0.190 238 N C 1.831 177.312 175.510 -0.048 0.000 1.024 238 N CA 1.209 54.243 53.050 -0.027 0.000 0.853 238 N CB -0.268 38.240 38.487 0.035 0.000 1.008 238 N HN 0.250 nan 8.380 nan 0.000 0.424 239 K N 1.173 121.536 120.400 -0.062 0.000 2.057 239 K HA 0.071 4.391 4.320 -0.000 0.000 0.207 239 K C 1.779 178.295 176.600 -0.140 0.000 1.049 239 K CA 1.290 57.514 56.287 -0.104 0.000 0.931 239 K CB -0.558 31.871 32.500 -0.118 0.000 0.714 239 K HN 0.106 nan 8.250 nan 0.000 0.440 240 A N 0.543 123.242 122.820 -0.202 0.000 1.902 240 A HA -0.067 4.253 4.320 -0.000 0.000 0.217 240 A C 2.381 179.787 177.584 -0.298 0.000 1.181 240 A CA 2.067 53.898 52.037 -0.344 0.000 0.623 240 A CB -1.101 17.495 19.000 -0.673 0.000 0.818 240 A HN 0.432 nan 8.150 nan 0.000 0.443 241 A N -1.475 121.194 122.820 -0.252 0.000 1.902 241 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 241 A C 2.152 179.587 177.584 -0.249 0.000 1.181 241 A CA 1.689 53.555 52.037 -0.284 0.000 0.623 241 A CB -0.846 17.912 19.000 -0.404 0.000 0.818 241 A HN 0.766 nan 8.150 nan 0.000 0.443 242 Y N 0.515 120.592 120.300 -0.372 0.000 2.181 242 Y HA -0.164 4.386 4.550 -0.000 0.000 0.288 242 Y C 1.919 177.490 175.900 -0.549 0.000 1.146 242 Y CA 1.849 59.558 58.100 -0.652 0.000 1.164 242 Y CB -0.306 37.811 38.460 -0.573 0.000 0.982 242 Y HN 0.214 nan 8.280 nan 0.000 0.515 243 L N -0.438 120.544 121.223 -0.401 0.000 2.056 243 L HA -0.227 4.113 4.340 -0.000 0.000 0.207 243 L C 2.450 179.111 176.870 -0.348 0.000 1.078 243 L CA 1.393 56.002 54.840 -0.385 0.000 0.749 243 L CB -0.546 41.392 42.059 -0.202 0.000 0.901 243 L HN 0.272 nan 8.230 nan 0.000 0.433 244 I N -1.022 119.388 120.570 -0.267 0.000 2.208 244 I HA -0.332 3.838 4.170 -0.000 0.000 0.245 244 I C 2.812 178.806 176.117 -0.206 0.000 1.097 244 I CA 1.534 62.735 61.300 -0.166 0.000 1.363 244 I CB -0.250 37.721 38.000 -0.048 0.000 1.051 244 I HN 0.235 nan 8.210 nan 0.000 0.413 245 S N -0.109 115.410 115.700 -0.302 0.000 2.348 245 S HA -0.129 4.341 4.470 -0.000 0.000 0.219 245 S C 1.950 176.323 174.600 -0.380 0.000 1.033 245 S CA 1.012 59.043 58.200 -0.281 0.000 0.974 245 S CB 0.048 63.124 63.200 -0.207 0.000 0.868 245 S HN 0.348 nan 8.310 nan 0.000 0.459 246 Q N 0.368 119.758 119.800 -0.684 0.000 2.376 246 Q HA 0.314 4.654 4.340 -0.000 0.000 0.206 246 Q C 1.307 177.022 176.000 -0.475 0.000 0.921 246 Q CA 0.667 56.076 55.803 -0.656 0.000 0.911 246 Q CB -0.248 27.814 28.738 -1.127 0.000 1.032 246 Q HN 0.637 nan 8.270 nan 0.000 0.510 247 G N -0.100 108.429 108.800 -0.453 0.000 2.828 247 G HA2 0.158 4.118 3.960 -0.000 0.000 0.463 247 G HA3 0.158 4.118 3.960 -0.000 0.000 0.463 247 G C 0.053 174.813 174.900 -0.233 0.000 1.394 247 G CA -0.041 44.896 45.100 -0.272 0.000 0.862 247 G HN 0.776 nan 8.290 nan 0.000 0.540 248 G N -2.505 106.221 108.800 -0.123 0.000 2.369 248 G HA2 0.604 4.564 3.960 -0.000 0.000 0.307 248 G HA3 0.604 4.564 3.960 -0.000 0.000 0.307 248 G C -0.690 174.203 174.900 -0.013 0.000 1.327 248 G CA 0.503 45.566 45.100 -0.062 0.000 0.963 248 G HN 1.787 nan 8.290 nan 0.000 0.590 249 T N 0.538 115.103 114.554 0.018 0.000 2.786 249 T HA 0.604 4.954 4.350 -0.000 0.000 0.283 249 T C -0.921 173.841 174.700 0.103 0.000 0.992 249 T CA -0.190 61.939 62.100 0.048 0.000 0.954 249 T CB 1.174 70.055 68.868 0.022 0.000 0.934 249 T HN 0.781 nan 8.240 nan 0.000 0.440 250 H N 2.048 121.122 119.070 0.007 0.000 2.658 250 H HA 0.349 4.905 4.556 -0.000 0.000 0.337 250 H C -0.745 174.653 175.328 0.117 0.000 1.009 250 H CA -1.053 54.996 56.048 0.002 0.000 1.231 250 H CB 0.179 29.981 29.762 0.066 0.000 1.508 250 H HN 0.665 nan 8.280 nan 0.000 0.517 251 Y N 3.033 123.197 120.300 -0.226 0.000 3.491 251 Y HA -0.250 4.300 4.550 -0.000 0.000 0.215 251 Y C 1.640 177.499 175.900 -0.067 0.000 1.219 251 Y CA 1.764 59.748 58.100 -0.193 0.000 1.485 251 Y CB -1.481 36.821 38.460 -0.262 0.000 1.450 251 Y HN 1.097 nan 8.280 nan 0.000 0.603 252 G N -2.195 106.638 108.800 0.054 0.000 2.179 252 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.260 252 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.260 252 G C -0.085 174.853 174.900 0.064 0.000 0.977 252 G CA -0.003 45.129 45.100 0.053 0.000 0.641 252 G HN 0.682 nan 8.290 nan 0.000 0.533 253 V N 1.691 121.661 119.914 0.093 0.000 2.370 253 V HA 0.627 4.747 4.120 -0.000 0.000 0.279 253 V C 0.480 176.618 176.094 0.074 0.000 1.029 253 V CA -0.243 62.109 62.300 0.087 0.000 0.870 253 V CB 1.692 33.584 31.823 0.115 0.000 0.984 253 V HN 0.313 nan 8.190 nan 0.000 0.451 254 S N 3.978 119.704 115.700 0.044 0.000 2.499 254 S HA 0.633 5.103 4.470 -0.000 0.000 0.279 254 S C -0.263 174.342 174.600 0.010 0.000 1.219 254 S CA -0.500 57.713 58.200 0.022 0.000 1.062 254 S CB 1.514 64.719 63.200 0.009 0.000 0.978 254 S HN 0.484 nan 8.310 nan 0.000 0.489 255 V N 3.647 123.554 119.914 -0.012 0.000 2.540 255 V HA 0.378 4.498 4.120 -0.000 0.000 0.302 255 V C -0.303 175.753 176.094 -0.063 0.000 1.035 255 V CA -0.832 61.447 62.300 -0.036 0.000 0.873 255 V CB 1.879 33.669 31.823 -0.056 0.000 0.992 255 V HN 0.660 nan 8.190 nan 0.000 0.428 256 V N 3.872 123.750 119.914 -0.059 0.000 2.385 256 V HA 0.482 4.602 4.120 -0.000 0.000 0.269 256 V C 1.090 177.124 176.094 -0.099 0.000 1.043 256 V CA -0.182 62.075 62.300 -0.072 0.000 0.906 256 V CB 1.180 32.970 31.823 -0.054 0.000 0.995 256 V HN 1.005 nan 8.190 nan 0.000 0.467 257 G N 4.111 112.832 108.800 -0.131 0.000 2.441 257 G HA2 0.381 4.341 3.960 -0.000 0.000 0.243 257 G HA3 0.381 4.341 3.960 -0.000 0.000 0.243 257 G C 0.625 175.447 174.900 -0.130 0.000 1.281 257 G CA -0.283 44.719 45.100 -0.164 0.000 0.854 257 G HN 0.987 nan 8.290 nan 0.000 0.560 258 I N -0.181 120.312 120.570 -0.128 0.000 4.082 258 I HA 0.542 4.712 4.170 -0.000 0.000 0.337 258 I C 0.808 176.864 176.117 -0.102 0.000 1.352 258 I CA 0.031 61.261 61.300 -0.118 0.000 1.097 258 I CB -0.132 37.789 38.000 -0.132 0.000 1.048 258 I HN 0.910 nan 8.210 nan 0.000 0.393 259 G N 1.945 110.684 108.800 -0.102 0.000 2.663 259 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.686 259 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.686 259 G C 0.069 174.944 174.900 -0.041 0.000 1.246 259 G CA -0.313 44.742 45.100 -0.075 0.000 0.795 259 G HN 0.292 nan 8.290 nan 0.000 0.627 260 R N -0.007 120.468 120.500 -0.041 0.000 2.092 260 R HA -0.047 4.293 4.340 -0.000 0.000 0.231 260 R C 2.015 178.328 176.300 0.022 0.000 1.119 260 R CA 1.740 57.824 56.100 -0.027 0.000 0.970 260 R CB -0.183 30.010 30.300 -0.178 0.000 0.864 260 R HN 0.639 nan 8.270 nan 0.000 0.440 261 D N 0.794 121.210 120.400 0.027 0.000 2.097 261 D HA -0.147 4.493 4.640 -0.000 0.000 0.195 261 D C 1.675 178.053 176.300 0.129 0.000 0.989 261 D CA 1.338 55.383 54.000 0.074 0.000 0.827 261 D CB -0.045 40.785 40.800 0.050 0.000 0.966 261 D HN 0.215 nan 8.370 nan 0.000 0.456 262 K N 0.173 120.634 120.400 0.103 0.000 2.097 262 K HA -0.086 4.234 4.320 -0.000 0.000 0.205 262 K C 2.135 178.865 176.600 0.217 0.000 1.050 262 K CA 0.223 56.607 56.287 0.161 0.000 0.938 262 K CB -0.144 32.353 32.500 -0.005 0.000 0.718 262 K HN 0.025 nan 8.250 nan 0.000 0.442 263 L N 0.996 122.310 121.223 0.151 0.000 2.012 263 L HA -0.102 4.238 4.340 -0.000 0.000 0.210 263 L C 2.120 179.148 176.870 0.264 0.000 1.073 263 L CA 2.162 57.112 54.840 0.183 0.000 0.748 263 L CB -1.008 41.082 42.059 0.052 0.000 0.891 263 L HN 0.167 nan 8.230 nan 0.000 0.431 264 G N -0.801 108.138 108.800 0.231 0.000 2.418 264 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.217 264 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.217 264 G C 1.672 176.920 174.900 0.581 0.000 1.158 264 G CA 0.903 46.237 45.100 0.391 0.000 0.771 264 G HN 0.442 nan 8.290 nan 0.000 0.545 265 K N -0.146 120.531 120.400 0.462 0.000 2.057 265 K HA 0.055 4.375 4.320 -0.000 0.000 0.207 265 K C 2.448 179.289 176.600 0.402 0.000 1.049 265 K CA 0.903 57.449 56.287 0.431 0.000 0.931 265 K CB -0.220 32.476 32.500 0.328 0.000 0.714 265 K HN 0.328 nan 8.250 nan 0.000 0.440 266 I N -0.028 120.781 120.570 0.399 0.000 2.202 266 I HA -0.253 3.917 4.170 -0.000 0.000 0.242 266 I C 1.961 178.245 176.117 0.279 0.000 1.091 266 I CA 1.339 62.832 61.300 0.321 0.000 1.368 266 I CB -0.206 37.992 38.000 0.329 0.000 1.058 266 I HN 0.027 nan 8.210 nan 0.000 0.410 267 F N -0.377 119.728 119.950 0.259 0.000 2.259 267 F HA -0.201 4.326 4.527 -0.000 0.000 0.298 267 F C 2.403 178.425 175.800 0.370 0.000 1.088 267 F CA 1.217 59.381 58.000 0.273 0.000 1.358 267 F CB -0.680 38.426 39.000 0.177 0.000 1.040 267 F HN 0.030 nan 8.300 nan 0.000 0.505 268 Y N 0.760 121.349 120.300 0.482 0.000 2.200 268 Y HA -0.177 4.373 4.550 0.000 0.000 0.290 268 Y C 2.694 178.639 175.900 0.075 0.000 1.137 268 Y CA 1.666 59.876 58.100 0.184 0.000 1.163 268 Y CB -0.382 37.984 38.460 -0.157 0.000 0.988 268 Y HN -0.083 nan 8.280 nan 0.000 0.518 269 R N 0.066 120.648 120.500 0.135 0.000 2.075 269 R HA -0.127 4.213 4.340 -0.000 0.000 0.232 269 R C 2.351 178.621 176.300 -0.050 0.000 1.126 269 R CA 1.223 57.325 56.100 0.003 0.000 0.963 269 R CB -0.503 29.859 30.300 0.103 0.000 0.858 269 R HN 0.413 nan 8.270 nan 0.000 0.435 270 A N 1.108 123.951 122.820 0.038 0.000 1.902 270 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 270 A C 2.035 179.609 177.584 -0.016 0.000 1.181 270 A CA 1.302 53.372 52.037 0.056 0.000 0.623 270 A CB -0.631 18.320 19.000 -0.082 0.000 0.818 270 A HN 0.391 nan 8.150 nan 0.000 0.443 271 L N 0.387 121.583 121.223 -0.045 0.000 2.046 271 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 271 L C 2.593 179.345 176.870 -0.197 0.000 1.077 271 L CA 2.928 57.722 54.840 -0.078 0.000 0.747 271 L CB -0.692 41.339 42.059 -0.048 0.000 0.896 271 L HN 0.548 nan 8.230 nan 0.000 0.432 272 T N -4.836 109.502 114.554 -0.360 0.000 3.081 272 T HA 0.030 4.380 4.350 -0.000 0.000 0.255 272 T C 1.555 176.073 174.700 -0.303 0.000 1.113 272 T CA 0.415 62.293 62.100 -0.371 0.000 1.082 272 T CB 0.068 68.592 68.868 -0.572 0.000 0.939 272 T HN 0.386 nan 8.240 nan 0.000 0.506 273 Q N -0.947 118.639 119.800 -0.358 0.000 2.422 273 Q HA 0.252 4.592 4.340 -0.000 0.000 0.255 273 Q C 0.781 176.412 176.000 -0.615 0.000 0.864 273 Q CA 0.539 56.013 55.803 -0.547 0.000 0.968 273 Q CB 0.437 28.677 28.738 -0.830 0.000 1.130 273 Q HN 0.629 nan 8.270 nan 0.000 0.556 274 Y N -0.071 120.182 120.300 -0.079 0.000 2.526 274 Y HA 0.290 4.840 4.550 -0.000 0.000 0.265 274 Y C 0.992 176.857 175.900 -0.058 0.000 1.092 274 Y CA -0.350 57.710 58.100 -0.068 0.000 1.277 274 Y CB 0.645 39.058 38.460 -0.078 0.000 1.228 274 Y HN -0.124 nan 8.280 nan 0.000 0.507 275 L N 1.369 122.636 121.223 0.075 0.000 2.452 275 L HA 0.312 4.652 4.340 -0.000 0.000 0.267 275 L C 0.674 177.560 176.870 0.027 0.000 1.188 275 L CA -0.067 54.801 54.840 0.047 0.000 0.821 275 L CB 0.765 42.849 42.059 0.041 0.000 1.102 275 L HN 0.165 nan 8.230 nan 0.000 0.470 276 T N -1.802 112.772 114.554 0.033 0.000 2.888 276 T HA 0.420 4.770 4.350 -0.000 0.000 0.288 276 T C -2.262 172.459 174.700 0.035 0.000 1.063 276 T CA -1.857 60.258 62.100 0.025 0.000 1.010 276 T CB 1.864 70.746 68.868 0.023 0.000 1.214 276 T HN 0.219 nan 8.240 nan 0.000 0.533 277 P HA -0.030 nan 4.420 nan 0.000 0.218 277 P C 1.210 178.540 177.300 0.050 0.000 1.148 277 P CA 1.329 64.453 63.100 0.040 0.000 0.822 277 P CB -0.123 31.593 31.700 0.028 0.000 0.784 278 T N -5.858 108.720 114.554 0.041 0.000 3.176 278 T HA 0.239 4.589 4.350 -0.000 0.000 0.263 278 T C 0.572 175.300 174.700 0.046 0.000 1.021 278 T CA -0.375 61.749 62.100 0.041 0.000 0.905 278 T CB -0.675 68.208 68.868 0.026 0.000 1.057 278 T HN -0.186 nan 8.240 nan 0.000 0.558 279 S N 3.932 119.666 115.700 0.057 0.000 2.552 279 S HA 0.263 4.733 4.470 -0.000 0.000 0.289 279 S C 0.588 175.248 174.600 0.099 0.000 1.304 279 S CA -0.501 57.737 58.200 0.064 0.000 1.063 279 S CB 0.088 63.328 63.200 0.066 0.000 0.848 279 S HN 0.869 nan 8.310 nan 0.000 0.499 280 N N 1.097 119.854 118.700 0.094 0.000 2.671 280 N HA 0.416 5.156 4.740 -0.000 0.000 0.303 280 N C 0.392 176.064 175.510 0.270 0.000 1.277 280 N CA -0.924 52.211 53.050 0.143 0.000 0.933 280 N CB -0.220 38.298 38.487 0.053 0.000 1.190 280 N HN 0.267 nan 8.380 nan 0.000 0.600 281 F N -0.449 119.516 119.950 0.025 0.000 2.126 281 F HA -0.120 4.407 4.527 0.000 0.000 0.299 281 F C 2.714 178.439 175.800 -0.125 0.000 1.096 281 F CA 1.191 59.190 58.000 -0.002 0.000 1.255 281 F CB -1.219 37.786 39.000 0.009 0.000 0.997 281 F HN 0.597 nan 8.300 nan 0.000 0.479 282 S N -0.596 115.130 115.700 0.044 0.000 2.382 282 S HA -0.213 4.257 4.470 -0.000 0.000 0.228 282 S C 1.934 176.456 174.600 -0.130 0.000 1.027 282 S CA 1.389 59.532 58.200 -0.095 0.000 0.991 282 S CB -0.213 62.935 63.200 -0.087 0.000 0.823 282 S HN 0.514 nan 8.310 nan 0.000 0.469 283 Q N -0.119 119.641 119.800 -0.066 0.000 2.230 283 Q HA 0.008 4.348 4.340 -0.000 0.000 0.202 283 Q C 2.135 178.059 176.000 -0.128 0.000 0.963 283 Q CA 1.074 56.827 55.803 -0.083 0.000 0.866 283 Q CB -0.234 28.487 28.738 -0.028 0.000 0.931 283 Q HN 0.495 nan 8.270 nan 0.000 0.452 284 L N 1.046 122.202 121.223 -0.112 0.000 2.056 284 L HA -0.162 4.178 4.340 -0.000 0.000 0.207 284 L C 2.357 178.969 176.870 -0.430 0.000 1.078 284 L CA 1.740 56.481 54.840 -0.166 0.000 0.749 284 L CB -0.389 41.641 42.059 -0.049 0.000 0.901 284 L HN 0.038 nan 8.230 nan 0.000 0.433 285 R N -0.289 119.808 120.500 -0.671 0.000 2.083 285 R HA -0.177 4.163 4.340 -0.000 0.000 0.237 285 R C 2.151 178.100 176.300 -0.584 0.000 1.137 285 R CA 1.598 57.029 56.100 -1.114 0.000 0.951 285 R CB -0.509 29.210 30.300 -0.968 0.000 0.851 285 R HN 0.495 nan 8.270 nan 0.000 0.434 286 A N 0.758 123.350 122.820 -0.379 0.000 1.902 286 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 286 A C 2.390 179.791 177.584 -0.305 0.000 1.181 286 A CA 1.754 53.621 52.037 -0.283 0.000 0.623 286 A CB -0.806 18.064 19.000 -0.215 0.000 0.818 286 A HN 0.583 nan 8.150 nan 0.000 0.443 287 A N -0.281 122.368 122.820 -0.284 0.000 1.898 287 A HA 0.191 4.511 4.320 -0.000 0.000 0.216 287 A C 2.483 179.925 177.584 -0.238 0.000 1.181 287 A CA 2.009 53.892 52.037 -0.256 0.000 0.620 287 A CB -0.921 18.019 19.000 -0.100 0.000 0.819 287 A HN 1.025 nan 8.150 nan 0.000 0.442 288 A N -0.644 122.006 122.820 -0.283 0.000 1.898 288 A HA 0.052 4.372 4.320 -0.000 0.000 0.216 288 A C 2.209 179.716 177.584 -0.128 0.000 1.181 288 A CA 1.640 53.533 52.037 -0.240 0.000 0.620 288 A CB -0.831 18.017 19.000 -0.252 0.000 0.819 288 A HN 0.354 nan 8.150 nan 0.000 0.442 289 V N -0.116 119.699 119.914 -0.165 0.000 2.343 289 V HA -0.264 3.856 4.120 -0.000 0.000 0.247 289 V C 2.745 178.771 176.094 -0.112 0.000 1.051 289 V CA 2.340 64.578 62.300 -0.103 0.000 1.036 289 V CB -0.679 31.067 31.823 -0.128 0.000 0.654 289 V HN 0.701 nan 8.190 nan 0.000 0.451 290 Q N 0.322 119.992 119.800 -0.217 0.000 2.119 290 Q HA -0.140 4.200 4.340 -0.000 0.000 0.201 290 Q C 2.316 178.233 176.000 -0.139 0.000 0.972 290 Q CA 2.194 57.831 55.803 -0.275 0.000 0.847 290 Q CB -0.410 27.953 28.738 -0.625 0.000 0.903 290 Q HN 0.605 nan 8.270 nan 0.000 0.433 291 S N 0.043 115.706 115.700 -0.061 0.000 2.368 291 S HA -0.101 4.369 4.470 -0.000 0.000 0.225 291 S C 1.918 176.559 174.600 0.067 0.000 1.030 291 S CA 0.989 59.251 58.200 0.104 0.000 0.999 291 S CB -0.569 62.706 63.200 0.125 0.000 0.844 291 S HN 0.598 nan 8.310 nan 0.000 0.459 292 A N 1.165 124.035 122.820 0.083 0.000 1.969 292 A HA -0.086 4.234 4.320 -0.000 0.000 0.218 292 A C 2.283 179.945 177.584 0.130 0.000 1.169 292 A CA 1.882 54.031 52.037 0.186 0.000 0.635 292 A CB -1.148 17.974 19.000 0.203 0.000 0.810 292 A HN 0.467 nan 8.150 nan 0.000 0.445 293 T N 0.321 114.905 114.554 0.050 0.000 2.777 293 T HA -0.112 4.238 4.350 -0.000 0.000 0.266 293 T C 1.488 176.189 174.700 0.002 0.000 1.040 293 T CA 1.475 63.591 62.100 0.027 0.000 1.141 293 T CB -0.389 68.472 68.868 -0.012 0.000 0.868 293 T HN 0.478 nan 8.240 nan 0.000 0.444 294 D N 1.252 121.648 120.400 -0.007 0.000 2.123 294 D HA -0.030 4.610 4.640 -0.000 0.000 0.196 294 D C 2.082 178.322 176.300 -0.099 0.000 0.992 294 D CA 0.920 54.910 54.000 -0.016 0.000 0.833 294 D CB -0.304 40.519 40.800 0.039 0.000 0.954 294 D HN 0.337 nan 8.370 nan 0.000 0.455 295 L N -1.181 119.910 121.223 -0.220 0.000 2.209 295 L HA -0.076 4.264 4.340 -0.000 0.000 0.207 295 L C 1.397 177.845 176.870 -0.703 0.000 1.094 295 L CA 0.811 55.320 54.840 -0.553 0.000 0.790 295 L CB -0.063 41.450 42.059 -0.910 0.000 0.932 295 L HN 0.052 nan 8.230 nan 0.000 0.447 296 Y N -0.802 119.521 120.300 0.038 0.000 2.499 296 Y HA 0.509 5.059 4.550 -0.000 0.000 0.253 296 Y C 0.972 176.884 175.900 0.020 0.000 1.105 296 Y CA -0.219 57.898 58.100 0.029 0.000 1.240 296 Y CB 0.575 39.054 38.460 0.031 0.000 1.289 296 Y HN 0.050 nan 8.280 nan 0.000 0.534 297 G N 0.440 109.305 108.800 0.108 0.000 2.697 297 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.686 297 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.686 297 G C 0.642 175.582 174.900 0.067 0.000 1.179 297 G CA -0.229 44.914 45.100 0.072 0.000 0.765 297 G HN 0.381 nan 8.290 nan 0.000 0.649 298 S N -0.913 114.809 115.700 0.037 0.000 2.442 298 S HA -0.052 4.418 4.470 -0.000 0.000 0.236 298 S C 1.975 176.592 174.600 0.027 0.000 1.007 298 S CA 2.305 60.520 58.200 0.025 0.000 0.965 298 S CB -0.188 63.017 63.200 0.008 0.000 0.773 298 S HN 2.254 nan 8.310 nan 0.000 0.504 299 T N 0.299 114.871 114.554 0.031 0.000 3.214 299 T HA 0.372 4.722 4.350 -0.000 0.000 0.264 299 T C 0.497 175.215 174.700 0.031 0.000 1.012 299 T CA -0.080 62.035 62.100 0.025 0.000 0.901 299 T CB -0.320 68.559 68.868 0.019 0.000 1.070 299 T HN 0.472 nan 8.240 nan 0.000 0.561 300 S N 0.440 116.169 115.700 0.047 0.000 2.632 300 S HA 0.293 4.763 4.470 -0.000 0.000 0.267 300 S C 1.236 175.848 174.600 0.019 0.000 1.276 300 S CA -0.591 57.637 58.200 0.047 0.000 0.998 300 S CB 1.634 64.894 63.200 0.101 0.000 0.953 300 S HN 0.211 nan 8.310 nan 0.000 0.547 301 Q N 0.639 120.433 119.800 -0.010 0.000 2.167 301 Q HA -0.081 4.259 4.340 -0.000 0.000 0.202 301 Q C 1.561 177.538 176.000 -0.039 0.000 0.970 301 Q CA 1.898 57.684 55.803 -0.029 0.000 0.855 301 Q CB -0.572 28.137 28.738 -0.049 0.000 0.911 301 Q HN 0.856 nan 8.270 nan 0.000 0.438 302 E N -0.721 119.437 120.200 -0.070 0.000 2.058 302 E HA -0.141 4.209 4.350 -0.000 0.000 0.194 302 E C 1.961 178.580 176.600 0.031 0.000 0.997 302 E CA 1.577 57.930 56.400 -0.079 0.000 0.801 302 E CB -0.364 29.204 29.700 -0.220 0.000 0.746 302 E HN 0.200 nan 8.360 nan 0.000 0.450 303 V N 0.831 120.785 119.914 0.067 0.000 2.358 303 V HA -0.259 3.861 4.120 -0.000 0.000 0.246 303 V C 2.184 178.307 176.094 0.048 0.000 1.047 303 V CA 1.737 64.079 62.300 0.070 0.000 1.035 303 V CB -0.832 31.028 31.823 0.062 0.000 0.658 303 V HN 0.361 nan 8.190 nan 0.000 0.452 304 A N -0.396 122.442 122.820 0.030 0.000 1.908 304 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 304 A C 2.486 180.086 177.584 0.027 0.000 1.181 304 A CA 2.339 54.390 52.037 0.023 0.000 0.627 304 A CB -0.705 18.301 19.000 0.010 0.000 0.818 304 A HN 0.508 nan 8.150 nan 0.000 0.445 305 S N -0.580 115.129 115.700 0.015 0.000 2.383 305 S HA -0.100 4.370 4.470 -0.000 0.000 0.227 305 S C 1.863 176.488 174.600 0.042 0.000 1.026 305 S CA 1.293 59.498 58.200 0.007 0.000 0.981 305 S CB -0.360 62.824 63.200 -0.026 0.000 0.818 305 S HN 0.345 nan 8.310 nan 0.000 0.472 306 V N 1.964 121.931 119.914 0.087 0.000 2.358 306 V HA -0.177 3.943 4.120 -0.000 0.000 0.246 306 V C 2.250 178.493 176.094 0.248 0.000 1.047 306 V CA 1.591 64.000 62.300 0.180 0.000 1.035 306 V CB -0.501 31.438 31.823 0.194 0.000 0.658 306 V HN 0.427 nan 8.190 nan 0.000 0.452 307 K N -0.563 119.929 120.400 0.153 0.000 2.057 307 K HA -0.186 4.134 4.320 -0.000 0.000 0.207 307 K C 2.338 179.018 176.600 0.133 0.000 1.049 307 K CA 1.246 57.615 56.287 0.138 0.000 0.931 307 K CB -0.230 32.309 32.500 0.065 0.000 0.714 307 K HN 0.386 nan 8.250 nan 0.000 0.440 308 Q N 0.219 120.070 119.800 0.085 0.000 2.084 308 Q HA -0.113 4.227 4.340 -0.000 0.000 0.202 308 Q C 2.224 178.258 176.000 0.057 0.000 0.978 308 Q CA 1.593 57.433 55.803 0.062 0.000 0.844 308 Q CB -0.299 28.458 28.738 0.032 0.000 0.898 308 Q HN 0.334 nan 8.270 nan 0.000 0.426 309 A N 0.053 122.886 122.820 0.023 0.000 1.877 309 A HA -0.148 4.172 4.320 -0.000 0.000 0.216 309 A C 1.895 179.408 177.584 -0.118 0.000 1.186 309 A CA 1.197 53.187 52.037 -0.079 0.000 0.620 309 A CB -0.804 18.086 19.000 -0.184 0.000 0.822 309 A HN 0.276 nan 8.150 nan 0.000 0.443 310 F N 0.467 120.428 119.950 0.019 0.000 2.234 310 F HA -0.100 4.427 4.527 -0.000 0.000 0.299 310 F C 2.010 177.806 175.800 -0.008 0.000 1.087 310 F CA 1.421 59.418 58.000 -0.005 0.000 1.340 310 F CB -0.187 38.795 39.000 -0.030 0.000 1.031 310 F HN 0.199 nan 8.300 nan 0.000 0.500 311 D N 0.031 120.530 120.400 0.164 0.000 2.144 311 D HA -0.129 4.511 4.640 -0.000 0.000 0.200 311 D C 2.378 178.745 176.300 0.112 0.000 0.978 311 D CA 1.325 55.391 54.000 0.110 0.000 0.833 311 D CB -0.531 40.324 40.800 0.092 0.000 0.961 311 D HN 0.218 nan 8.370 nan 0.000 0.470 312 A N 0.650 123.548 122.820 0.129 0.000 1.940 312 A HA -0.142 4.178 4.320 -0.000 0.000 0.219 312 A C 2.183 179.936 177.584 0.281 0.000 1.176 312 A CA 1.817 53.984 52.037 0.217 0.000 0.631 312 A CB -0.514 18.626 19.000 0.234 0.000 0.814 312 A HN 0.252 nan 8.150 nan 0.000 0.446 313 V N -3.828 116.166 119.914 0.134 0.000 3.514 313 V HA 0.539 4.659 4.120 -0.000 0.000 0.301 313 V C 1.222 177.061 176.094 -0.425 0.000 1.346 313 V CA 0.491 62.794 62.300 0.005 0.000 1.156 313 V CB -0.937 30.913 31.823 0.046 0.000 1.029 313 V HN 1.491 nan 8.190 nan 0.000 0.428 314 G N 0.212 108.818 108.800 -0.325 0.000 2.160 314 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.251 314 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.251 314 G C 0.003 174.821 174.900 -0.136 0.000 1.008 314 G CA 0.174 45.099 45.100 -0.293 0.000 0.724 314 G HN 0.886 nan 8.290 nan 0.000 0.514 315 V N 1.055 120.929 119.914 -0.065 0.000 2.333 315 V HA 0.524 4.644 4.120 -0.000 0.000 0.274 315 V C 0.669 176.723 176.094 -0.066 0.000 1.028 315 V CA -0.122 62.108 62.300 -0.117 0.000 0.851 315 V CB 1.400 33.281 31.823 0.097 0.000 1.000 315 V HN 0.489 nan 8.190 nan 0.000 0.456 316 K N 0.000 120.319 120.400 -0.135 0.000 2.780 316 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 316 K CA 0.000 56.232 56.287 -0.091 0.000 0.838 316 K CB 0.000 32.464 32.500 -0.060 0.000 1.064 316 K HN 0.000 nan 8.250 nan 0.000 0.543