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 5tli_1_A 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 0.000 176.096 176.117 -0.035 0.000 1.063 1 I CA 0.000 61.235 61.300 -0.109 0.000 1.566 1 I CB 0.000 37.761 38.000 -0.398 0.000 1.214 2 T N 4.470 119.000 114.554 -0.040 0.000 2.749 2 T HA 0.793 5.143 4.350 -0.000 0.000 0.287 2 T C 0.284 174.978 174.700 -0.009 0.000 0.970 2 T CA -0.156 61.939 62.100 -0.008 0.000 0.980 2 T CB 1.623 70.489 68.868 -0.003 0.000 0.924 2 T HN 0.983 nan 8.240 nan 0.000 0.456 3 G N 2.022 110.831 108.800 0.016 0.000 2.450 3 G HA2 0.504 4.464 3.960 -0.000 0.000 0.273 3 G HA3 0.504 4.464 3.960 -0.000 0.000 0.273 3 G C -1.286 173.657 174.900 0.072 0.000 1.221 3 G CA -0.688 44.430 45.100 0.030 0.000 0.900 3 G HN 0.573 nan 8.290 nan 0.000 0.483 4 T N 1.394 116.023 114.554 0.126 0.000 2.797 4 T HA 0.619 4.968 4.350 -0.000 0.000 0.279 4 T C 0.153 174.949 174.700 0.160 0.000 0.991 4 T CA -0.197 61.989 62.100 0.143 0.000 0.979 4 T CB 1.402 70.381 68.868 0.186 0.000 0.943 4 T HN 0.532 nan 8.240 nan 0.000 0.444 5 S N 2.523 118.291 115.700 0.112 0.000 2.549 5 S HA 0.518 4.987 4.470 -0.000 0.000 0.283 5 S C 0.531 175.206 174.600 0.125 0.000 1.320 5 S CA -0.416 57.847 58.200 0.106 0.000 1.058 5 S CB 0.900 64.134 63.200 0.058 0.000 0.882 5 S HN 0.822 nan 8.310 nan 0.000 0.498 6 T N 1.249 115.891 114.554 0.147 0.000 2.671 6 T HA 0.561 4.911 4.350 -0.000 0.000 0.300 6 T C -1.785 172.982 174.700 0.112 0.000 1.238 6 T CA -0.503 61.680 62.100 0.139 0.000 1.020 6 T CB 0.946 69.938 68.868 0.206 0.000 1.503 6 T HN 0.310 nan 8.240 nan 0.000 0.497 7 V N 1.464 121.425 119.914 0.080 0.000 2.531 7 V HA 0.799 4.918 4.120 -0.000 0.000 0.301 7 V C 0.741 176.855 176.094 0.034 0.000 1.034 7 V CA -0.212 62.120 62.300 0.054 0.000 0.865 7 V CB 1.277 33.122 31.823 0.037 0.000 0.995 7 V HN 1.099 nan 8.190 nan 0.000 0.424 8 G N 2.176 111.002 108.800 0.042 0.000 2.932 8 G HA2 0.753 4.713 3.960 -0.000 0.000 0.283 8 G HA3 0.753 4.713 3.960 -0.000 0.000 0.283 8 G C -1.419 173.496 174.900 0.025 0.000 1.336 8 G CA -0.750 44.384 45.100 0.056 0.000 1.056 8 G HN 0.732 nan 8.290 nan 0.000 0.522 9 V N -0.989 118.944 119.914 0.033 0.000 2.925 9 V HA 0.966 5.085 4.120 -0.000 0.000 0.311 9 V C 0.163 176.077 176.094 -0.300 0.000 1.104 9 V CA 0.601 62.858 62.300 -0.071 0.000 0.954 9 V CB 1.792 33.632 31.823 0.028 0.000 1.022 9 V HN 1.642 nan 8.190 nan 0.000 0.427 10 G N 4.488 112.996 108.800 -0.487 0.000 2.561 10 G HA2 0.600 4.560 3.960 -0.000 0.000 0.310 10 G HA3 0.600 4.560 3.960 -0.000 0.000 0.310 10 G C -1.758 172.822 174.900 -0.534 0.000 1.292 10 G CA -0.907 43.669 45.100 -0.872 0.000 0.811 10 G HN 0.768 nan 8.290 nan 0.000 0.482 11 R N -0.798 119.489 120.500 -0.356 0.000 2.670 11 R HA 0.609 4.949 4.340 -0.000 0.000 0.289 11 R C 0.438 176.650 176.300 -0.146 0.000 0.965 11 R CA -0.209 55.828 56.100 -0.104 0.000 0.899 11 R CB 1.933 32.305 30.300 0.121 0.000 1.173 11 R HN 0.804 nan 8.270 nan 0.000 0.456 12 G N 0.461 109.166 108.800 -0.158 0.000 2.525 12 G HA2 0.189 4.149 3.960 -0.000 0.000 0.287 12 G HA3 0.189 4.149 3.960 -0.000 0.000 0.287 12 G C 0.882 175.735 174.900 -0.079 0.000 1.350 12 G CA -0.600 44.398 45.100 -0.171 0.000 1.039 12 G HN 0.386 nan 8.290 nan 0.000 0.513 13 V N -0.028 119.848 119.914 -0.064 0.000 2.392 13 V HA -0.135 3.985 4.120 -0.000 0.000 0.249 13 V C 2.519 178.623 176.094 0.016 0.000 1.059 13 V CA 1.401 63.694 62.300 -0.012 0.000 1.051 13 V CB -0.577 31.245 31.823 -0.001 0.000 0.658 13 V HN 0.453 nan 8.190 nan 0.000 0.455 14 L N 0.046 121.278 121.223 0.016 0.000 2.612 14 L HA 0.289 4.629 4.340 -0.000 0.000 0.230 14 L C 1.753 178.634 176.870 0.018 0.000 1.140 14 L CA 0.820 55.675 54.840 0.024 0.000 0.896 14 L CB -0.460 41.618 42.059 0.031 0.000 1.065 14 L HN 0.565 nan 8.230 nan 0.000 0.447 15 G N 0.265 109.073 108.800 0.014 0.000 2.175 15 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.244 15 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.244 15 G C 0.034 174.945 174.900 0.018 0.000 0.982 15 G CA 0.214 45.330 45.100 0.027 0.000 0.641 15 G HN 0.525 nan 8.290 nan 0.000 0.527 16 D N 0.501 120.894 120.400 -0.012 0.000 2.345 16 D HA 0.417 5.056 4.640 -0.000 0.000 0.247 16 D C 0.203 176.468 176.300 -0.058 0.000 1.108 16 D CA -0.185 53.796 54.000 -0.031 0.000 0.894 16 D CB 1.153 41.923 40.800 -0.049 0.000 1.203 16 D HN 0.485 nan 8.370 nan 0.000 0.430 17 Q N 0.950 120.730 119.800 -0.032 0.000 2.241 17 Q HA 0.306 4.646 4.340 -0.000 0.000 0.254 17 Q C -0.656 175.271 176.000 -0.122 0.000 0.917 17 Q CA -0.779 55.010 55.803 -0.024 0.000 0.919 17 Q CB 0.978 29.771 28.738 0.093 0.000 1.237 17 Q HN 0.568 nan 8.270 nan 0.000 0.434 18 K N 2.291 122.572 120.400 -0.198 0.000 2.536 18 K HA 0.447 4.767 4.320 -0.000 0.000 0.269 18 K C -1.166 175.325 176.600 -0.180 0.000 0.965 18 K CA -0.966 55.156 56.287 -0.274 0.000 0.860 18 K CB 1.118 33.229 32.500 -0.648 0.000 1.423 18 K HN 0.487 nan 8.250 nan 0.000 0.438 19 N N 1.467 120.117 118.700 -0.083 0.000 2.509 19 N HA 0.480 5.220 4.740 -0.000 0.000 0.287 19 N C -0.154 175.376 175.510 0.034 0.000 1.121 19 N CA -0.368 52.673 53.050 -0.014 0.000 0.977 19 N CB 1.033 39.540 38.487 0.033 0.000 1.167 19 N HN 0.566 nan 8.380 nan 0.000 0.476 20 I N -1.758 118.814 120.570 0.004 0.000 2.865 20 I HA 0.451 4.621 4.170 -0.000 0.000 0.302 20 I C -0.703 175.437 176.117 0.039 0.000 1.140 20 I CA -1.120 60.205 61.300 0.041 0.000 1.021 20 I CB 1.995 39.953 38.000 -0.069 0.000 1.233 20 I HN 0.153 nan 8.210 nan 0.000 0.427 21 N N 2.694 121.440 118.700 0.076 0.000 2.411 21 N HA 0.444 5.184 4.740 -0.000 0.000 0.259 21 N C -0.409 175.177 175.510 0.128 0.000 1.103 21 N CA -0.137 52.956 53.050 0.072 0.000 0.954 21 N CB 1.216 39.709 38.487 0.010 0.000 1.085 21 N HN 0.799 nan 8.380 nan 0.000 0.485 22 T N -1.219 113.403 114.554 0.114 0.000 2.910 22 T HA 0.573 4.923 4.350 -0.000 0.000 0.287 22 T C -0.274 174.552 174.700 0.210 0.000 1.050 22 T CA -0.785 61.409 62.100 0.157 0.000 1.011 22 T CB 1.776 70.790 68.868 0.242 0.000 1.195 22 T HN 0.128 nan 8.240 nan 0.000 0.540 23 T N 1.392 116.112 114.554 0.277 0.000 2.848 23 T HA 0.479 4.828 4.350 -0.000 0.000 0.285 23 T C -1.872 173.046 174.700 0.363 0.000 0.995 23 T CA -0.452 61.808 62.100 0.266 0.000 0.970 23 T CB 0.940 69.909 68.868 0.169 0.000 0.976 23 T HN 0.626 nan 8.240 nan 0.000 0.441 24 Y N 2.201 122.583 120.300 0.137 0.000 2.328 24 Y HA 0.594 5.144 4.550 -0.000 0.000 0.337 24 Y C 0.081 175.981 175.900 0.000 0.000 1.008 24 Y CA -0.674 57.391 58.100 -0.058 0.000 1.129 24 Y CB 1.312 39.673 38.460 -0.166 0.000 1.185 24 Y HN 0.573 nan 8.280 nan 0.000 0.476 25 S N 4.650 119.939 115.700 -0.685 0.000 2.689 25 S HA 0.343 4.813 4.470 -0.000 0.000 0.151 25 S C 0.032 174.343 174.600 -0.482 0.000 1.155 25 S CA 0.340 58.224 58.200 -0.528 0.000 1.144 25 S CB -0.492 62.645 63.200 -0.105 0.000 1.526 25 S HN 1.044 nan 8.310 nan 0.000 0.419 26 T N 1.377 115.392 114.554 -0.899 0.000 13.029 26 T HA -0.249 4.101 4.350 -0.000 0.000 0.417 26 T C -0.007 174.371 174.700 -0.537 0.000 1.457 26 T CA 1.887 63.672 62.100 -0.525 0.000 2.388 26 T CB -1.446 67.278 68.868 -0.240 0.000 2.799 26 T HN 0.631 nan 8.240 nan 0.000 0.661 27 Y N -0.137 119.930 120.300 -0.389 0.000 2.519 27 Y HA 0.621 5.171 4.550 -0.001 0.000 0.324 27 Y C 0.013 175.626 175.900 -0.478 0.000 1.214 27 Y CA -0.988 56.871 58.100 -0.402 0.000 1.260 27 Y CB 0.706 38.816 38.460 -0.583 0.000 1.311 27 Y HN 0.251 nan 8.280 nan 0.000 0.505 28 Y N 0.582 120.931 120.300 0.082 0.000 2.326 28 Y HA 0.354 4.904 4.550 -0.001 0.000 0.337 28 Y C -1.004 174.913 175.900 0.027 0.000 1.023 28 Y CA -0.648 57.561 58.100 0.182 0.000 1.143 28 Y CB 0.454 39.063 38.460 0.249 0.000 1.183 28 Y HN 0.375 nan 8.280 nan 0.000 0.485 29 Y N 2.161 122.663 120.300 0.335 0.000 2.487 29 Y HA 0.413 4.962 4.550 -0.001 0.000 0.337 29 Y C -0.193 175.776 175.900 0.115 0.000 1.076 29 Y CA -1.190 57.046 58.100 0.227 0.000 1.115 29 Y CB 1.255 39.785 38.460 0.117 0.000 1.235 29 Y HN 0.387 nan 8.280 nan 0.000 0.468 30 L N 3.501 124.818 121.223 0.158 0.000 2.415 30 L HA 0.189 4.529 4.340 -0.000 0.000 0.269 30 L C -0.318 176.454 176.870 -0.164 0.000 1.244 30 L CA 0.329 54.959 54.840 -0.350 0.000 1.113 30 L CB -0.343 41.319 42.059 -0.663 0.000 1.352 30 L HN 0.553 nan 8.230 nan 0.000 0.433 31 Q N 2.076 121.856 119.800 -0.034 0.000 2.269 31 Q HA 0.189 4.528 4.340 -0.000 0.000 0.263 31 Q C -1.522 174.426 176.000 -0.088 0.000 0.983 31 Q CA -0.712 55.008 55.803 -0.139 0.000 0.777 31 Q CB 2.232 30.868 28.738 -0.170 0.000 1.273 31 Q HN 0.296 nan 8.270 nan 0.000 0.440 32 D N 3.094 123.401 120.400 -0.156 0.000 2.373 32 D HA 0.209 4.848 4.640 -0.000 0.000 0.227 32 D C -0.325 175.831 176.300 -0.240 0.000 1.091 32 D CA -0.211 53.702 54.000 -0.145 0.000 0.840 32 D CB 0.958 41.610 40.800 -0.247 0.000 1.060 32 D HN 0.685 nan 8.370 nan 0.000 0.502 33 N N 1.211 119.821 118.700 -0.151 0.000 2.336 33 N HA -0.032 4.708 4.740 -0.000 0.000 0.189 33 N C 1.242 176.684 175.510 -0.114 0.000 1.113 33 N CA 0.316 53.288 53.050 -0.131 0.000 0.858 33 N CB 0.552 39.001 38.487 -0.062 0.000 0.970 33 N HN 0.452 nan 8.380 nan 0.000 0.471 34 T N -2.131 112.344 114.554 -0.131 0.000 3.100 34 T HA 0.180 4.530 4.350 -0.000 0.000 0.253 34 T C 0.664 175.260 174.700 -0.174 0.000 1.118 34 T CA 0.039 62.072 62.100 -0.112 0.000 1.058 34 T CB 0.167 68.984 68.868 -0.085 0.000 0.953 34 T HN -0.031 nan 8.240 nan 0.000 0.515 35 R N 0.860 121.179 120.500 -0.302 0.000 2.409 35 R HA 0.573 4.912 4.340 -0.000 0.000 0.313 35 R C 1.130 177.145 176.300 -0.476 0.000 0.953 35 R CA -0.084 55.674 56.100 -0.570 0.000 0.849 35 R CB 1.424 31.080 30.300 -1.073 0.000 1.171 35 R HN 0.336 nan 8.270 nan 0.000 0.458 36 G N 2.652 111.326 108.800 -0.210 0.000 2.614 36 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.303 36 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.303 36 G C 0.143 175.025 174.900 -0.029 0.000 1.270 36 G CA 0.462 45.548 45.100 -0.023 0.000 0.988 36 G HN 0.644 nan 8.290 nan 0.000 0.551 37 D N 2.919 123.329 120.400 0.016 0.000 2.324 37 D HA 0.442 5.081 4.640 -0.000 0.000 0.235 37 D C 1.245 177.632 176.300 0.144 0.000 1.095 37 D CA 1.990 56.037 54.000 0.078 0.000 0.871 37 D CB -0.392 40.465 40.800 0.096 0.000 0.906 37 D HN 1.688 nan 8.370 nan 0.000 0.522 38 G N 0.225 109.023 108.800 -0.005 0.000 2.617 38 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.686 38 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.686 38 G C -0.859 173.956 174.900 -0.142 0.000 1.214 38 G CA -0.957 44.039 45.100 -0.172 0.000 0.796 38 G HN 0.127 nan 8.290 nan 0.000 0.654 39 I N 0.709 121.062 120.570 -0.363 0.000 2.436 39 I HA 0.603 4.772 4.170 -0.000 0.000 0.289 39 I C -0.654 175.348 176.117 -0.193 0.000 1.010 39 I CA -0.682 60.538 61.300 -0.134 0.000 1.098 39 I CB 1.553 39.401 38.000 -0.253 0.000 1.266 39 I HN 0.339 nan 8.210 nan 0.000 0.434 40 F N 3.232 123.290 119.950 0.179 0.000 2.518 40 F HA 0.492 5.019 4.527 -0.000 0.000 0.323 40 F C 0.147 176.057 175.800 0.183 0.000 1.129 40 F CA -0.604 57.481 58.000 0.143 0.000 0.920 40 F CB 2.268 41.352 39.000 0.140 0.000 1.160 40 F HN 0.205 nan 8.300 nan 0.000 0.440 41 T N 2.722 117.393 114.554 0.195 0.000 2.824 41 T HA 0.565 4.915 4.350 -0.000 0.000 0.282 41 T C -1.261 173.514 174.700 0.124 0.000 0.993 41 T CA -0.667 61.566 62.100 0.222 0.000 0.967 41 T CB 0.825 69.764 68.868 0.117 0.000 0.960 41 T HN 0.241 nan 8.240 nan 0.000 0.441 42 Y N 0.772 121.261 120.300 0.314 0.000 2.549 42 Y HA 0.522 5.072 4.550 -0.001 0.000 0.339 42 Y C 0.159 176.314 175.900 0.424 0.000 1.053 42 Y CA -1.416 56.886 58.100 0.337 0.000 1.105 42 Y CB 1.171 39.759 38.460 0.213 0.000 1.258 42 Y HN 0.471 nan 8.280 nan 0.000 0.478 43 D N 0.761 121.474 120.400 0.521 0.000 2.329 43 D HA 0.432 5.072 4.640 -0.000 0.000 0.232 43 D C 0.109 176.572 176.300 0.270 0.000 1.088 43 D CA -0.192 54.053 54.000 0.408 0.000 0.835 43 D CB 1.632 42.419 40.800 -0.022 0.000 1.078 43 D HN 0.675 nan 8.370 nan 0.000 0.495 44 A N 3.916 126.902 122.820 0.275 0.000 2.251 44 A HA 0.083 4.403 4.320 -0.000 0.000 0.209 44 A C 0.857 178.510 177.584 0.115 0.000 1.187 44 A CA -0.012 52.142 52.037 0.194 0.000 0.823 44 A CB -0.374 18.774 19.000 0.246 0.000 0.846 44 A HN 0.744 nan 8.150 nan 0.000 0.486 45 K N -1.878 118.555 120.400 0.055 0.000 3.077 45 K HA -0.274 4.045 4.320 -0.000 0.000 0.264 45 K C -0.546 175.992 176.600 -0.103 0.000 1.008 45 K CA 0.685 56.894 56.287 -0.130 0.000 0.740 45 K CB -2.185 30.277 32.500 -0.064 0.000 1.273 45 K HN 0.598 nan 8.250 nan 0.000 0.477 46 Y N -3.385 117.000 120.300 0.141 0.000 4.668 46 Y HA -0.349 4.201 4.550 -0.001 0.000 0.234 46 Y C 0.697 176.583 175.900 -0.022 0.000 1.056 46 Y CA 1.261 59.403 58.100 0.071 0.000 2.025 46 Y CB -2.067 36.429 38.460 0.060 0.000 1.613 46 Y HN 0.362 nan 8.280 nan 0.000 0.653 47 R N -0.575 119.963 120.500 0.065 0.000 2.843 47 R HA 0.691 5.031 4.340 -0.000 0.000 0.232 47 R C 1.255 177.442 176.300 -0.189 0.000 1.305 47 R CA 0.128 56.207 56.100 -0.036 0.000 1.096 47 R CB 0.709 31.012 30.300 0.005 0.000 1.455 47 R HN 0.167 nan 8.270 nan 0.000 0.520 48 T N -3.253 111.188 114.554 -0.190 0.000 3.084 48 T HA 0.040 4.390 4.350 -0.000 0.000 0.270 48 T C 0.432 175.157 174.700 0.042 0.000 1.008 48 T CA -0.452 61.501 62.100 -0.246 0.000 0.900 48 T CB -0.063 68.638 68.868 -0.279 0.000 1.084 48 T HN 0.650 nan 8.240 nan 0.000 0.538 49 T N 1.824 116.392 114.554 0.024 0.000 2.794 49 T HA 0.663 5.013 4.350 -0.000 0.000 0.296 49 T C -0.160 174.571 174.700 0.052 0.000 0.949 49 T CA -0.729 61.392 62.100 0.035 0.000 1.101 49 T CB 0.770 69.645 68.868 0.011 0.000 0.905 49 T HN 0.290 nan 8.240 nan 0.000 0.516 50 L N 4.520 125.756 121.223 0.022 0.000 2.330 50 L HA 0.466 4.806 4.340 -0.000 0.000 0.271 50 L C -0.912 175.898 176.870 -0.101 0.000 1.013 50 L CA -2.233 52.588 54.840 -0.032 0.000 0.816 50 L CB 2.079 44.101 42.059 -0.063 0.000 1.287 50 L HN 0.538 nan 8.230 nan 0.000 0.435 51 P HA 0.187 nan 4.420 nan 0.000 0.245 51 P C 0.531 177.774 177.300 -0.095 0.000 1.203 51 P CA 0.599 63.531 63.100 -0.281 0.000 0.792 51 P CB 0.859 32.069 31.700 -0.817 0.000 0.997 52 G N -0.051 108.747 108.800 -0.003 0.000 2.482 52 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.214 52 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.214 52 G C -0.894 174.141 174.900 0.225 0.000 1.271 52 G CA -0.366 44.805 45.100 0.119 0.000 0.944 52 G HN 0.228 nan 8.290 nan 0.000 0.568 53 S N -0.113 115.738 115.700 0.252 0.000 2.462 53 S HA 0.573 5.043 4.470 -0.000 0.000 0.294 53 S C 0.223 174.985 174.600 0.270 0.000 1.144 53 S CA -0.389 57.945 58.200 0.223 0.000 1.088 53 S CB 1.532 64.760 63.200 0.046 0.000 1.009 53 S HN 1.179 nan 8.310 nan 0.000 0.484 54 L N 4.769 126.096 121.223 0.173 0.000 2.540 54 L HA 0.096 4.435 4.340 -0.000 0.000 0.276 54 L C -0.061 176.897 176.870 0.146 0.000 1.212 54 L CA 0.203 54.965 54.840 -0.130 0.000 0.893 54 L CB 0.079 42.069 42.059 -0.115 0.000 1.138 54 L HN 0.731 nan 8.230 nan 0.000 0.491 55 W N 7.017 128.315 121.300 -0.003 0.000 2.381 55 W HA 0.447 5.107 4.660 0.000 0.000 0.321 55 W C -0.594 175.977 176.519 0.086 0.000 1.407 55 W CA -0.274 57.108 57.345 0.062 0.000 1.274 55 W CB 0.710 30.187 29.460 0.028 0.000 1.310 55 W HN 0.755 nan 8.180 nan 0.000 0.551 56 A N 5.061 127.824 122.820 -0.096 0.000 2.350 56 A HA 0.501 4.821 4.320 -0.000 0.000 0.324 56 A C -1.552 175.926 177.584 -0.177 0.000 1.118 56 A CA -0.576 51.258 52.037 -0.339 0.000 0.783 56 A CB 1.701 20.253 19.000 -0.746 0.000 1.236 56 A HN 0.605 nan 8.150 nan 0.000 0.457 57 D N 0.778 121.191 120.400 0.022 0.000 2.934 57 D HA 0.582 5.221 4.640 -0.000 0.000 0.230 57 D C 0.651 177.105 176.300 0.257 0.000 1.204 57 D CA 0.176 54.238 54.000 0.102 0.000 0.873 57 D CB 1.947 42.755 40.800 0.014 0.000 1.645 57 D HN 0.495 nan 8.370 nan 0.000 0.502 58 A N 2.871 125.828 122.820 0.227 0.000 2.014 58 A HA 0.001 4.321 4.320 -0.000 0.000 0.218 58 A C 1.097 178.816 177.584 0.225 0.000 1.163 58 A CA 1.614 53.790 52.037 0.230 0.000 0.652 58 A CB -0.115 18.963 19.000 0.132 0.000 0.808 58 A HN 0.681 nan 8.150 nan 0.000 0.449 59 D N -4.163 116.277 120.400 0.067 0.000 2.556 59 D HA 0.076 4.716 4.640 -0.000 0.000 0.237 59 D C 0.266 176.341 176.300 -0.374 0.000 1.296 59 D CA 0.064 54.043 54.000 -0.035 0.000 0.807 59 D CB -0.723 40.052 40.800 -0.042 0.000 1.084 59 D HN 0.082 nan 8.370 nan 0.000 0.510 60 N N 0.346 118.738 118.700 -0.514 0.000 2.782 60 N HA -0.194 4.546 4.740 -0.000 0.000 0.251 60 N C -1.192 174.090 175.510 -0.379 0.000 1.101 60 N CA 0.730 53.424 53.050 -0.594 0.000 0.764 60 N CB -1.156 36.641 38.487 -1.151 0.000 1.122 60 N HN 0.578 nan 8.380 nan 0.000 0.561 61 Q N -0.416 119.084 119.800 -0.499 0.000 2.325 61 Q HA 0.407 4.747 4.340 -0.000 0.000 0.270 61 Q C -0.824 174.915 176.000 -0.436 0.000 1.020 61 Q CA -0.429 55.225 55.803 -0.249 0.000 0.785 61 Q CB 0.818 29.585 28.738 0.047 0.000 1.259 61 Q HN 0.216 nan 8.270 nan 0.000 0.452 62 F N 2.322 121.990 119.950 -0.469 0.000 2.389 62 F HA 0.320 4.846 4.527 -0.001 0.000 0.327 62 F C -0.091 175.456 175.800 -0.422 0.000 1.204 62 F CA -0.350 57.468 58.000 -0.304 0.000 1.209 62 F CB 0.311 39.124 39.000 -0.311 0.000 1.460 62 F HN 0.564 nan 8.300 nan 0.000 0.537 63 F N 0.590 120.600 119.950 0.100 0.000 2.695 63 F HA 0.414 4.940 4.527 -0.001 0.000 0.303 63 F C 1.421 177.274 175.800 0.089 0.000 1.091 63 F CA -0.451 57.593 58.000 0.074 0.000 1.300 63 F CB -0.289 38.731 39.000 0.034 0.000 1.071 63 F HN 0.223 nan 8.300 nan 0.000 0.578 64 A N 0.263 123.231 122.820 0.247 0.000 2.366 64 A HA 0.341 4.661 4.320 -0.000 0.000 0.249 64 A C 1.589 179.315 177.584 0.238 0.000 1.084 64 A CA 0.404 52.581 52.037 0.234 0.000 0.794 64 A CB 0.214 19.361 19.000 0.245 0.000 1.034 64 A HN 0.323 nan 8.150 nan 0.000 0.491 65 S N 0.384 116.220 115.700 0.227 0.000 2.428 65 S HA -0.192 4.278 4.470 -0.000 0.000 0.230 65 S C 1.642 176.419 174.600 0.295 0.000 1.014 65 S CA 1.528 59.858 58.200 0.216 0.000 0.957 65 S CB -0.649 62.660 63.200 0.182 0.000 0.784 65 S HN 0.803 nan 8.310 nan 0.000 0.499 66 Y N 2.756 123.200 120.300 0.240 0.000 2.333 66 Y HA -0.070 4.480 4.550 -0.000 0.000 0.290 66 Y C 1.446 177.649 175.900 0.505 0.000 1.144 66 Y CA 1.697 60.009 58.100 0.352 0.000 1.228 66 Y CB -0.348 38.256 38.460 0.241 0.000 0.985 66 Y HN 0.255 nan 8.280 nan 0.000 0.542 67 D N -0.243 120.415 120.400 0.430 0.000 2.224 67 D HA -0.098 4.542 4.640 -0.000 0.000 0.205 67 D C 2.294 178.529 176.300 -0.109 0.000 0.965 67 D CA 1.049 55.182 54.000 0.222 0.000 0.852 67 D CB -0.525 40.437 40.800 0.270 0.000 0.947 67 D HN 0.442 nan 8.370 nan 0.000 0.494 68 A N 1.889 124.691 122.820 -0.029 0.000 1.884 68 A HA -0.174 4.146 4.320 -0.000 0.000 0.219 68 A C -0.188 177.256 177.584 -0.233 0.000 1.197 68 A CA 1.651 53.620 52.037 -0.112 0.000 0.637 68 A CB -1.584 17.403 19.000 -0.022 0.000 0.827 68 A HN 0.211 nan 8.150 nan 0.000 0.450 69 P HA -0.024 nan 4.420 nan 0.000 0.219 69 P C 1.606 178.624 177.300 -0.470 0.000 1.150 69 P CA 1.697 64.581 63.100 -0.360 0.000 0.814 69 P CB -0.116 31.325 31.700 -0.431 0.000 0.787 70 A N -0.450 121.996 122.820 -0.622 0.000 1.898 70 A HA -0.115 4.204 4.320 -0.000 0.000 0.216 70 A C 2.328 179.549 177.584 -0.604 0.000 1.181 70 A CA 1.523 53.099 52.037 -0.769 0.000 0.620 70 A CB -1.662 16.361 19.000 -1.629 0.000 0.819 70 A HN 0.002 nan 8.150 nan 0.000 0.442 71 V N 0.757 120.327 119.914 -0.574 0.000 2.287 71 V HA -0.273 3.846 4.120 -0.000 0.000 0.248 71 V C 2.178 178.048 176.094 -0.373 0.000 1.053 71 V CA 2.470 64.480 62.300 -0.484 0.000 1.027 71 V CB -0.758 30.807 31.823 -0.429 0.000 0.646 71 V HN 0.498 nan 8.190 nan 0.000 0.447 72 D N -0.077 120.092 120.400 -0.384 0.000 2.149 72 D HA -0.038 4.602 4.640 -0.000 0.000 0.201 72 D C 2.210 178.334 176.300 -0.295 0.000 0.972 72 D CA 1.431 55.167 54.000 -0.439 0.000 0.835 72 D CB -0.291 40.339 40.800 -0.285 0.000 0.966 72 D HN 0.423 nan 8.370 nan 0.000 0.476 73 A N 0.187 122.829 122.820 -0.297 0.000 1.902 73 A HA -0.237 4.083 4.320 -0.000 0.000 0.217 73 A C 2.045 179.615 177.584 -0.023 0.000 1.181 73 A CA 1.827 53.723 52.037 -0.235 0.000 0.623 73 A CB -0.777 18.030 19.000 -0.322 0.000 0.818 73 A HN 0.284 nan 8.150 nan 0.000 0.443 74 H N -2.608 116.355 119.070 -0.178 0.000 2.363 74 H HA -0.107 4.449 4.556 -0.000 0.000 0.301 74 H C 1.830 177.101 175.328 -0.096 0.000 1.074 74 H CA 2.026 57.993 56.048 -0.135 0.000 1.354 74 H CB -0.346 29.264 29.762 -0.253 0.000 1.397 74 H HN 0.554 nan 8.280 nan 0.000 0.516 75 Y N -0.538 119.618 120.300 -0.240 0.000 2.163 75 Y HA -0.235 4.315 4.550 -0.001 0.000 0.288 75 Y C 1.460 177.267 175.900 -0.154 0.000 1.136 75 Y CA 1.536 59.463 58.100 -0.287 0.000 1.147 75 Y CB -0.317 37.878 38.460 -0.441 0.000 0.987 75 Y HN 0.220 nan 8.280 nan 0.000 0.509 76 Y N -0.489 119.863 120.300 0.086 0.000 2.457 76 Y HA 0.068 4.618 4.550 -0.001 0.000 0.292 76 Y C 2.442 178.357 175.900 0.026 0.000 1.125 76 Y CA 0.238 58.367 58.100 0.048 0.000 1.254 76 Y CB -1.192 37.323 38.460 0.093 0.000 1.012 76 Y HN 0.245 nan 8.280 nan 0.000 0.555 77 A N 0.083 122.994 122.820 0.151 0.000 1.933 77 A HA -0.077 4.242 4.320 -0.000 0.000 0.218 77 A C 2.641 180.263 177.584 0.064 0.000 1.175 77 A CA 1.701 53.816 52.037 0.129 0.000 0.628 77 A CB -1.300 17.764 19.000 0.106 0.000 0.814 77 A HN 0.429 nan 8.150 nan 0.000 0.444 78 G N -0.572 108.171 108.800 -0.095 0.000 2.402 78 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.216 78 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.216 78 G C 1.498 176.397 174.900 -0.001 0.000 1.162 78 G CA 1.206 46.229 45.100 -0.129 0.000 0.777 78 G HN 0.306 nan 8.290 nan 0.000 0.539 79 V N 1.086 120.978 119.914 -0.037 0.000 2.295 79 V HA -0.185 3.935 4.120 -0.000 0.000 0.246 79 V C 3.163 179.374 176.094 0.195 0.000 1.049 79 V CA 2.364 64.720 62.300 0.094 0.000 1.024 79 V CB -1.019 30.886 31.823 0.136 0.000 0.648 79 V HN 0.385 nan 8.190 nan 0.000 0.447 80 T N -0.746 113.925 114.554 0.194 0.000 2.720 80 T HA -0.265 4.085 4.350 -0.000 0.000 0.268 80 T C 1.747 176.633 174.700 0.310 0.000 1.037 80 T CA 2.204 64.445 62.100 0.235 0.000 1.144 80 T CB -0.427 68.590 68.868 0.248 0.000 0.864 80 T HN 0.594 nan 8.240 nan 0.000 0.444 81 Y N 2.332 122.718 120.300 0.143 0.000 2.145 81 Y HA -0.189 4.361 4.550 -0.000 0.000 0.286 81 Y C 1.989 177.933 175.900 0.073 0.000 1.145 81 Y CA 1.550 59.715 58.100 0.108 0.000 1.148 81 Y CB -0.432 38.049 38.460 0.035 0.000 0.981 81 Y HN 0.120 nan 8.280 nan 0.000 0.507 82 D N -0.822 119.734 120.400 0.259 0.000 2.117 82 D HA -0.234 4.406 4.640 -0.000 0.000 0.197 82 D C 1.922 178.167 176.300 -0.092 0.000 0.987 82 D CA 1.728 55.816 54.000 0.147 0.000 0.829 82 D CB -0.930 40.010 40.800 0.232 0.000 0.961 82 D HN 0.515 nan 8.370 nan 0.000 0.460 83 Y N 0.559 120.658 120.300 -0.336 0.000 2.053 83 Y HA -0.349 4.201 4.550 -0.000 0.000 0.277 83 Y C 2.162 177.740 175.900 -0.538 0.000 1.159 83 Y CA 1.697 59.302 58.100 -0.824 0.000 1.125 83 Y CB -0.835 37.140 38.460 -0.809 0.000 0.969 83 Y HN -0.027 nan 8.280 nan 0.000 0.492 84 Y N 0.727 120.807 120.300 -0.366 0.000 2.256 84 Y HA -0.228 4.321 4.550 -0.000 0.000 0.288 84 Y C 2.676 178.290 175.900 -0.476 0.000 1.155 84 Y CA 2.108 59.951 58.100 -0.427 0.000 1.203 84 Y CB -0.484 37.829 38.460 -0.244 0.000 0.980 84 Y HN 0.215 nan 8.280 nan 0.000 0.530 85 K N 0.029 120.227 120.400 -0.337 0.000 2.007 85 K HA -0.147 4.172 4.320 -0.000 0.000 0.206 85 K C 1.699 178.130 176.600 -0.281 0.000 1.047 85 K CA 1.656 57.746 56.287 -0.328 0.000 0.937 85 K CB -0.086 32.196 32.500 -0.362 0.000 0.718 85 K HN 0.143 nan 8.250 nan 0.000 0.438 86 N N 0.179 118.709 118.700 -0.284 0.000 2.270 86 N HA -0.088 4.652 4.740 -0.000 0.000 0.181 86 N C 1.665 176.974 175.510 -0.335 0.000 1.016 86 N CA 1.101 54.019 53.050 -0.219 0.000 0.870 86 N CB 0.105 38.538 38.487 -0.089 0.000 0.979 86 N HN 0.061 nan 8.380 nan 0.000 0.431 87 V N -0.300 119.249 119.914 -0.609 0.000 2.949 87 V HA 0.013 4.133 4.120 -0.000 0.000 0.245 87 V C 1.117 176.661 176.094 -0.916 0.000 1.086 87 V CA 0.980 62.793 62.300 -0.811 0.000 1.097 87 V CB -0.141 30.924 31.823 -1.264 0.000 0.762 87 V HN 0.332 nan 8.190 nan 0.000 0.470 88 H N -0.658 118.046 119.070 -0.609 0.000 2.893 88 H HA 0.298 4.854 4.556 -0.000 0.000 0.270 88 H C 0.987 176.063 175.328 -0.420 0.000 1.095 88 H CA 0.117 55.777 56.048 -0.647 0.000 1.186 88 H CB 0.146 29.245 29.762 -1.105 0.000 1.562 88 H HN 0.490 nan 8.280 nan 0.000 0.536 89 N N 1.130 119.691 118.700 -0.232 0.000 2.747 89 N HA -0.194 4.545 4.740 -0.000 0.000 0.249 89 N C -0.109 175.329 175.510 -0.121 0.000 1.107 89 N CA 0.092 53.052 53.050 -0.151 0.000 0.707 89 N CB -0.244 38.184 38.487 -0.099 0.000 1.054 89 N HN 0.292 nan 8.380 nan 0.000 0.555 90 R N 1.085 121.499 120.500 -0.143 0.000 2.393 90 R HA 0.409 4.749 4.340 -0.000 0.000 0.310 90 R C -0.449 175.718 176.300 -0.222 0.000 0.968 90 R CA -0.539 55.493 56.100 -0.114 0.000 0.867 90 R CB 0.798 31.076 30.300 -0.036 0.000 1.124 90 R HN 0.157 nan 8.270 nan 0.000 0.450 91 L N 4.071 125.170 121.223 -0.206 0.000 2.270 91 L HA 0.223 4.563 4.340 -0.000 0.000 0.286 91 L C 0.394 177.118 176.870 -0.243 0.000 1.059 91 L CA 0.036 54.730 54.840 -0.245 0.000 0.839 91 L CB 1.074 43.067 42.059 -0.109 0.000 1.221 91 L HN 0.947 nan 8.230 nan 0.000 0.431 92 S N 1.783 117.289 115.700 -0.322 0.000 3.654 92 S HA -0.287 4.182 4.470 -0.000 0.000 0.640 92 S C 0.825 175.216 174.600 -0.348 0.000 2.223 92 S CA 1.067 59.141 58.200 -0.210 0.000 2.391 92 S CB -0.325 62.766 63.200 -0.182 0.000 0.328 92 S HN 0.707 nan 8.310 nan 0.000 1.790 93 Y N 0.878 121.013 120.300 -0.275 0.000 2.373 93 Y HA 0.143 4.693 4.550 -0.000 0.000 0.293 93 Y C 1.875 177.477 175.900 -0.496 0.000 1.129 93 Y CA 1.332 59.187 58.100 -0.408 0.000 1.226 93 Y CB -0.626 37.579 38.460 -0.424 0.000 1.000 93 Y HN 0.630 nan 8.280 nan 0.000 0.549 94 D N -0.579 119.319 120.400 -0.837 0.000 2.350 94 D HA 0.138 4.778 4.640 -0.000 0.000 0.213 94 D C 1.841 177.923 176.300 -0.365 0.000 1.031 94 D CA 0.661 54.183 54.000 -0.796 0.000 0.861 94 D CB -0.119 40.095 40.800 -0.977 0.000 0.926 94 D HN 0.533 nan 8.370 nan 0.000 0.520 95 G N 0.652 109.263 108.800 -0.314 0.000 2.176 95 G HA2 -0.289 3.670 3.960 -0.000 0.000 0.253 95 G HA3 -0.289 3.670 3.960 -0.000 0.000 0.253 95 G C 0.549 175.356 174.900 -0.155 0.000 0.979 95 G CA 0.178 45.169 45.100 -0.182 0.000 0.641 95 G HN 0.450 nan 8.290 nan 0.000 0.530 96 N N 0.682 119.265 118.700 -0.194 0.000 2.377 96 N HA 0.136 4.876 4.740 -0.000 0.000 0.259 96 N C 0.625 176.065 175.510 -0.117 0.000 1.332 96 N CA 0.307 53.282 53.050 -0.126 0.000 0.877 96 N CB -0.498 37.926 38.487 -0.104 0.000 1.299 96 N HN 0.506 nan 8.380 nan 0.000 0.501 97 N N -0.100 118.525 118.700 -0.125 0.000 2.747 97 N HA -0.193 4.547 4.740 -0.000 0.000 0.249 97 N C -0.307 175.146 175.510 -0.095 0.000 1.107 97 N CA 0.407 53.433 53.050 -0.040 0.000 0.707 97 N CB -0.723 37.778 38.487 0.022 0.000 1.054 97 N HN 0.347 nan 8.380 nan 0.000 0.555 98 A N 0.383 123.042 122.820 -0.269 0.000 2.587 98 A HA 0.424 4.744 4.320 -0.000 0.000 0.233 98 A C 1.062 178.595 177.584 -0.085 0.000 1.049 98 A CA 0.632 52.513 52.037 -0.259 0.000 0.754 98 A CB 0.241 18.854 19.000 -0.645 0.000 0.977 98 A HN 0.553 nan 8.150 nan 0.000 0.509 99 A N 2.162 125.040 122.820 0.096 0.000 2.498 99 A HA 0.455 4.774 4.320 -0.000 0.000 0.239 99 A C 0.124 177.933 177.584 0.374 0.000 1.068 99 A CA 0.140 52.337 52.037 0.266 0.000 0.766 99 A CB -0.197 18.997 19.000 0.324 0.000 1.003 99 A HN 0.748 nan 8.150 nan 0.000 0.497 100 I N 2.592 123.409 120.570 0.412 0.000 2.339 100 I HA 0.331 4.501 4.170 -0.000 0.000 0.290 100 I C 0.380 176.777 176.117 0.468 0.000 0.994 100 I CA -0.056 61.527 61.300 0.472 0.000 1.191 100 I CB 1.209 39.430 38.000 0.367 0.000 1.343 100 I HN 0.679 nan 8.210 nan 0.000 0.458 101 R N 4.206 124.970 120.500 0.439 0.000 2.637 101 R HA 0.732 5.072 4.340 -0.000 0.000 0.291 101 R C -1.024 175.482 176.300 0.344 0.000 0.963 101 R CA -0.681 55.685 56.100 0.443 0.000 0.901 101 R CB 2.305 32.782 30.300 0.296 0.000 1.160 101 R HN 0.509 nan 8.270 nan 0.000 0.457 102 S N 0.429 116.375 115.700 0.410 0.000 2.541 102 S HA 0.460 4.929 4.470 -0.000 0.000 0.280 102 S C -1.042 173.776 174.600 0.364 0.000 1.112 102 S CA -0.769 57.627 58.200 0.327 0.000 0.925 102 S CB 2.236 65.688 63.200 0.421 0.000 1.067 102 S HN 0.480 nan 8.310 nan 0.000 0.479 103 S N 1.586 117.422 115.700 0.226 0.000 2.482 103 S HA 0.779 5.249 4.470 -0.000 0.000 0.303 103 S C -0.052 174.708 174.600 0.266 0.000 1.091 103 S CA -0.765 57.591 58.200 0.260 0.000 1.057 103 S CB 1.453 64.732 63.200 0.131 0.000 1.031 103 S HN 0.695 nan 8.310 nan 0.000 0.485 104 V N -0.201 119.869 119.914 0.259 0.000 3.204 104 V HA 0.673 4.793 4.120 -0.000 0.000 0.316 104 V C -0.017 176.189 176.094 0.187 0.000 1.160 104 V CA -0.849 61.532 62.300 0.136 0.000 1.044 104 V CB 0.705 32.436 31.823 -0.153 0.000 1.136 104 V HN 0.973 nan 8.190 nan 0.000 0.455 105 H N -1.487 117.697 119.070 0.191 0.000 2.839 105 H HA -0.205 4.351 4.556 -0.000 0.000 0.298 105 H C -0.540 174.943 175.328 0.258 0.000 1.224 105 H CA 1.146 57.300 56.048 0.176 0.000 1.144 105 H CB -1.698 28.033 29.762 -0.052 0.000 1.372 105 H HN 0.930 nan 8.280 nan 0.000 0.408 106 Y N 1.164 121.607 120.300 0.238 0.000 2.402 106 Y HA 0.346 4.896 4.550 0.000 0.000 0.333 106 Y C 1.141 177.138 175.900 0.162 0.000 1.076 106 Y CA 1.122 59.307 58.100 0.142 0.000 1.299 106 Y CB 0.652 39.134 38.460 0.036 0.000 1.197 106 Y HN 0.496 nan 8.280 nan 0.000 0.517 107 S N 3.646 119.136 115.700 -0.350 0.000 3.307 107 S HA -0.270 4.200 4.470 -0.000 0.000 0.634 107 S C -0.930 173.722 174.600 0.088 0.000 2.711 107 S CA 0.914 58.956 58.200 -0.264 0.000 2.940 107 S CB -0.681 62.157 63.200 -0.603 0.000 0.331 107 S HN 0.888 nan 8.310 nan 0.000 1.766 108 Q N 0.236 120.079 119.800 0.072 0.000 2.321 108 Q HA 0.514 4.854 4.340 -0.000 0.000 0.270 108 Q C 0.546 176.622 176.000 0.127 0.000 1.032 108 Q CA -0.031 55.812 55.803 0.067 0.000 0.784 108 Q CB 1.545 30.264 28.738 -0.031 0.000 1.264 108 Q HN 1.775 nan 8.270 nan 0.000 0.448 109 G N 1.975 110.863 108.800 0.146 0.000 2.221 109 G HA2 -0.333 3.626 3.960 -0.000 0.000 0.265 109 G HA3 -0.333 3.626 3.960 -0.000 0.000 0.265 109 G C -0.698 174.334 174.900 0.220 0.000 1.041 109 G CA 0.228 45.419 45.100 0.151 0.000 0.807 109 G HN 0.606 nan 8.290 nan 0.000 0.502 110 Y N 1.097 121.483 120.300 0.143 0.000 2.383 110 Y HA 0.493 5.043 4.550 -0.000 0.000 0.344 110 Y C 0.612 176.598 175.900 0.144 0.000 0.986 110 Y CA -1.396 56.803 58.100 0.165 0.000 1.175 110 Y CB 0.674 39.277 38.460 0.239 0.000 1.152 110 Y HN 0.095 nan 8.280 nan 0.000 0.511 111 N N 5.457 123.953 118.700 -0.342 0.000 2.843 111 N HA 0.050 4.790 4.740 -0.000 0.000 0.284 111 N C -0.935 174.240 175.510 -0.557 0.000 1.274 111 N CA 0.165 53.073 53.050 -0.236 0.000 1.045 111 N CB -0.536 37.999 38.487 0.081 0.000 1.370 111 N HN 0.638 nan 8.380 nan 0.000 0.525 112 N N -0.420 117.862 118.700 -0.697 0.000 3.020 112 N HA 0.666 5.406 4.740 -0.000 0.000 0.248 112 N C -1.951 173.512 175.510 -0.079 0.000 1.480 112 N CA -0.540 52.233 53.050 -0.461 0.000 0.874 112 N CB 1.526 39.746 38.487 -0.444 0.000 1.433 112 N HN 0.035 nan 8.380 nan 0.000 0.530 113 A N 0.501 123.344 122.820 0.040 0.000 2.520 113 A HA 0.796 5.115 4.320 -0.000 0.000 0.298 113 A C -1.810 175.853 177.584 0.130 0.000 1.051 113 A CA -0.545 51.490 52.037 -0.003 0.000 0.690 113 A CB 0.535 19.511 19.000 -0.040 0.000 1.281 113 A HN 0.714 nan 8.150 nan 0.000 0.402 114 F N -1.193 118.663 119.950 -0.156 0.000 2.703 114 F HA 0.650 5.176 4.527 -0.001 0.000 0.308 114 F C -1.099 174.668 175.800 -0.054 0.000 1.126 114 F CA -1.348 56.625 58.000 -0.045 0.000 0.959 114 F CB 1.017 39.985 39.000 -0.055 0.000 1.297 114 F HN 0.787 nan 8.300 nan 0.000 0.441 115 W N 5.687 127.033 121.300 0.077 0.000 2.358 115 W HA 0.246 4.906 4.660 0.000 0.000 0.307 115 W C -0.304 176.262 176.519 0.079 0.000 1.203 115 W CA -0.393 56.952 57.345 -0.000 0.000 1.279 115 W CB 1.364 30.859 29.460 0.059 0.000 1.264 115 W HN 0.867 nan 8.180 nan 0.000 0.474 116 N N 4.287 122.660 118.700 -0.546 0.000 2.322 116 N HA 0.112 4.852 4.740 -0.000 0.000 0.194 116 N C 1.133 176.284 175.510 -0.597 0.000 1.126 116 N CA 0.649 53.497 53.050 -0.337 0.000 0.845 116 N CB 0.307 38.694 38.487 -0.166 0.000 0.976 116 N HN 0.756 nan 8.380 nan 0.000 0.475 117 G N -1.135 106.991 108.800 -1.124 0.000 2.284 117 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.216 117 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.216 117 G C 0.849 175.414 174.900 -0.558 0.000 1.009 117 G CA 0.312 45.111 45.100 -0.501 0.000 0.625 117 G HN 0.411 nan 8.290 nan 0.000 0.501 118 S N 0.138 115.292 115.700 -0.911 0.000 2.653 118 S HA 0.417 4.887 4.470 -0.000 0.000 0.259 118 S C 0.218 174.348 174.600 -0.783 0.000 1.076 118 S CA 0.951 58.811 58.200 -0.568 0.000 1.051 118 S CB 1.041 64.064 63.200 -0.295 0.000 0.994 118 S HN 1.094 nan 8.310 nan 0.000 0.552 119 E N -0.185 119.336 120.200 -1.132 0.000 2.439 119 E HA 0.440 4.790 4.350 -0.000 0.000 0.279 119 E C -1.413 174.910 176.600 -0.461 0.000 1.077 119 E CA -0.994 55.070 56.400 -0.561 0.000 0.849 119 E CB 0.533 30.066 29.700 -0.278 0.000 1.408 119 E HN -0.138 nan 8.360 nan 0.000 0.457 120 M N 1.303 120.855 119.600 -0.080 0.000 2.314 120 M HA 0.468 4.948 4.480 -0.000 0.000 0.342 120 M C -0.729 175.301 176.300 -0.449 0.000 1.171 120 M CA -0.851 54.337 55.300 -0.187 0.000 1.098 120 M CB 1.293 33.867 32.600 -0.044 0.000 1.559 120 M HN 0.508 nan 8.290 nan 0.000 0.459 121 V N 3.532 122.940 119.914 -0.843 0.000 2.577 121 V HA 0.449 4.568 4.120 -0.000 0.000 0.303 121 V C -1.542 174.030 176.094 -0.871 0.000 1.042 121 V CA -0.739 61.002 62.300 -0.932 0.000 0.872 121 V CB 1.954 32.756 31.823 -1.702 0.000 0.998 121 V HN 0.707 nan 8.190 nan 0.000 0.423 122 Y N 1.897 122.070 120.300 -0.211 0.000 2.361 122 Y HA 0.720 5.270 4.550 -0.001 0.000 0.337 122 Y C 0.794 176.769 175.900 0.125 0.000 0.965 122 Y CA -0.429 57.642 58.100 -0.047 0.000 1.091 122 Y CB 2.289 40.730 38.460 -0.031 0.000 1.182 122 Y HN 0.769 nan 8.280 nan 0.000 0.450 123 G N 1.050 110.088 108.800 0.397 0.000 2.562 123 G HA2 0.138 4.098 3.960 -0.000 0.000 0.275 123 G HA3 0.138 4.098 3.960 -0.000 0.000 0.275 123 G C 0.064 175.141 174.900 0.294 0.000 1.196 123 G CA -0.456 44.945 45.100 0.501 0.000 0.908 123 G HN 0.673 nan 8.290 nan 0.000 0.524 124 D N -0.282 120.297 120.400 0.300 0.000 2.339 124 D HA 0.236 4.875 4.640 -0.000 0.000 0.217 124 D C 1.589 178.007 176.300 0.197 0.000 1.050 124 D CA 1.237 55.376 54.000 0.231 0.000 0.856 124 D CB 0.267 41.259 40.800 0.321 0.000 0.922 124 D HN 0.901 nan 8.370 nan 0.000 0.518 125 G N 2.015 110.926 108.800 0.185 0.000 2.814 125 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.677 125 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.677 125 G C 0.162 175.166 174.900 0.175 0.000 1.429 125 G CA 0.019 45.234 45.100 0.191 0.000 0.868 125 G HN 0.179 nan 8.290 nan 0.000 0.553 126 D N -0.866 119.629 120.400 0.160 0.000 2.360 126 D HA 0.399 5.039 4.640 -0.000 0.000 0.210 126 D C 1.885 178.237 176.300 0.087 0.000 1.047 126 D CA 1.224 55.290 54.000 0.109 0.000 0.854 126 D CB 0.027 40.878 40.800 0.085 0.000 0.936 126 D HN 2.177 nan 8.370 nan 0.000 0.514 127 G N -0.230 108.630 108.800 0.101 0.000 2.195 127 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.246 127 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.246 127 G C 0.999 175.917 174.900 0.030 0.000 0.984 127 G CA 0.409 45.553 45.100 0.072 0.000 0.633 127 G HN 0.390 nan 8.290 nan 0.000 0.525 128 Q N -1.304 118.502 119.800 0.010 0.000 2.580 128 Q HA 0.098 4.438 4.340 -0.000 0.000 0.239 128 Q C 2.462 178.382 176.000 -0.135 0.000 0.873 128 Q CA 1.130 56.903 55.803 -0.051 0.000 0.951 128 Q CB 0.377 29.094 28.738 -0.036 0.000 1.172 128 Q HN 0.470 nan 8.270 nan 0.000 0.616 129 T N 0.112 114.600 114.554 -0.110 0.000 2.894 129 T HA 0.114 4.463 4.350 -0.000 0.000 0.258 129 T C 0.099 174.549 174.700 -0.416 0.000 1.043 129 T CA 0.937 62.870 62.100 -0.279 0.000 1.141 129 T CB 0.135 68.955 68.868 -0.080 0.000 0.873 129 T HN -0.054 nan 8.240 nan 0.000 0.449 130 F N -0.170 119.768 119.950 -0.019 0.000 2.643 130 F HA 0.589 5.116 4.527 -0.001 0.000 0.314 130 F C -0.442 175.378 175.800 0.034 0.000 1.096 130 F CA -1.823 56.196 58.000 0.033 0.000 0.953 130 F CB 1.539 40.586 39.000 0.078 0.000 1.345 130 F HN -0.062 nan 8.300 nan 0.000 0.468 131 I N -0.945 119.799 120.570 0.290 0.000 2.947 131 I HA 0.681 4.851 4.170 -0.000 0.000 0.314 131 I C -2.733 173.493 176.117 0.181 0.000 1.028 131 I CA -2.968 58.443 61.300 0.185 0.000 1.077 131 I CB 1.445 39.520 38.000 0.125 0.000 1.274 131 I HN 0.207 nan 8.210 nan 0.000 0.485 132 P HA -0.013 nan 4.420 nan 0.000 0.257 132 P C 0.300 177.635 177.300 0.057 0.000 1.162 132 P CA 0.334 63.481 63.100 0.078 0.000 0.762 132 P CB 0.300 32.014 31.700 0.022 0.000 0.753 133 L N 3.222 124.482 121.223 0.062 0.000 2.275 133 L HA -0.157 4.183 4.340 -0.000 0.000 0.215 133 L C 2.080 178.992 176.870 0.070 0.000 1.119 133 L CA 1.801 56.684 54.840 0.072 0.000 0.790 133 L CB -0.903 41.171 42.059 0.026 0.000 0.919 133 L HN 0.362 nan 8.230 nan 0.000 0.443 134 S N -1.423 114.188 115.700 -0.148 0.000 2.607 134 S HA 0.009 4.479 4.470 -0.000 0.000 0.224 134 S C 1.957 176.539 174.600 -0.031 0.000 0.969 134 S CA 0.430 58.412 58.200 -0.364 0.000 0.927 134 S CB -0.570 62.112 63.200 -0.863 0.000 0.772 134 S HN 0.391 nan 8.310 nan 0.000 0.533 135 G N 1.207 110.024 108.800 0.028 0.000 2.598 135 G HA2 0.318 4.277 3.960 -0.000 0.000 0.215 135 G HA3 0.318 4.277 3.960 -0.000 0.000 0.215 135 G C 0.577 175.564 174.900 0.146 0.000 1.131 135 G CA 0.137 45.310 45.100 0.123 0.000 0.785 135 G HN 0.661 nan 8.290 nan 0.000 0.539 136 G N 0.075 108.921 108.800 0.076 0.000 2.356 136 G HA2 0.416 4.376 3.960 -0.000 0.000 0.312 136 G HA3 0.416 4.376 3.960 -0.000 0.000 0.312 136 G C 0.672 175.489 174.900 -0.137 0.000 1.096 136 G CA -0.658 44.437 45.100 -0.008 0.000 0.950 136 G HN 0.169 nan 8.290 nan 0.000 0.428 137 I N 1.903 122.236 120.570 -0.395 0.000 2.439 137 I HA -0.105 4.065 4.170 -0.000 0.000 0.251 137 I C 2.059 178.040 176.117 -0.227 0.000 1.139 137 I CA 1.391 62.330 61.300 -0.601 0.000 1.438 137 I CB 0.208 37.683 38.000 -0.876 0.000 1.085 137 I HN 0.567 nan 8.210 nan 0.000 0.427 138 D N 0.288 120.600 120.400 -0.147 0.000 2.224 138 D HA -0.148 4.492 4.640 -0.000 0.000 0.205 138 D C 2.063 178.385 176.300 0.038 0.000 0.965 138 D CA 0.964 54.928 54.000 -0.059 0.000 0.852 138 D CB -0.843 39.916 40.800 -0.068 0.000 0.947 138 D HN 0.276 nan 8.370 nan 0.000 0.494 139 V N 0.659 120.597 119.914 0.040 0.000 2.307 139 V HA -0.208 3.912 4.120 -0.000 0.000 0.245 139 V C 2.795 179.008 176.094 0.197 0.000 1.045 139 V CA 1.233 63.592 62.300 0.097 0.000 1.024 139 V CB -0.376 31.507 31.823 0.099 0.000 0.651 139 V HN 0.128 nan 8.190 nan 0.000 0.449 140 V N 0.307 120.340 119.914 0.199 0.000 2.343 140 V HA -0.262 3.858 4.120 -0.000 0.000 0.247 140 V C 2.634 178.861 176.094 0.221 0.000 1.051 140 V CA 2.198 64.668 62.300 0.283 0.000 1.036 140 V CB -1.011 30.968 31.823 0.260 0.000 0.654 140 V HN 0.568 nan 8.190 nan 0.000 0.451 141 A N -1.006 121.901 122.820 0.146 0.000 1.970 141 A HA -0.200 4.120 4.320 -0.000 0.000 0.216 141 A C 2.043 179.715 177.584 0.147 0.000 1.170 141 A CA 1.688 53.806 52.037 0.136 0.000 0.645 141 A CB -0.753 18.277 19.000 0.051 0.000 0.816 141 A HN 0.778 nan 8.150 nan 0.000 0.447 142 H N -0.245 118.856 119.070 0.051 0.000 2.293 142 H HA -0.115 4.441 4.556 -0.000 0.000 0.300 142 H C 1.944 177.256 175.328 -0.027 0.000 1.082 142 H CA 1.928 57.982 56.048 0.011 0.000 1.308 142 H CB 0.098 29.881 29.762 0.036 0.000 1.375 142 H HN 0.324 nan 8.280 nan 0.000 0.495 143 E N 0.564 120.972 120.200 0.345 0.000 2.106 143 E HA -0.118 4.232 4.350 -0.000 0.000 0.192 143 E C 2.529 179.210 176.600 0.135 0.000 0.984 143 E CA 0.741 57.356 56.400 0.358 0.000 0.806 143 E CB -0.205 29.691 29.700 0.326 0.000 0.750 143 E HN 0.559 nan 8.360 nan 0.000 0.458 144 L N 0.687 121.952 121.223 0.070 0.000 2.275 144 L HA -0.114 4.226 4.340 -0.000 0.000 0.215 144 L C 2.222 178.950 176.870 -0.237 0.000 1.119 144 L CA 1.005 55.788 54.840 -0.096 0.000 0.790 144 L CB -0.287 41.802 42.059 0.050 0.000 0.919 144 L HN 0.084 nan 8.230 nan 0.000 0.443 145 T N -2.377 112.091 114.554 -0.143 0.000 2.995 145 T HA -0.114 4.236 4.350 -0.000 0.000 0.269 145 T C 1.724 176.273 174.700 -0.252 0.000 1.091 145 T CA 0.597 62.594 62.100 -0.172 0.000 1.128 145 T CB -0.208 68.639 68.868 -0.035 0.000 0.891 145 T HN 0.324 nan 8.240 nan 0.000 0.492 146 H N 1.182 120.136 119.070 -0.192 0.000 2.421 146 H HA 0.123 4.679 4.556 -0.000 0.000 0.298 146 H C 2.533 177.639 175.328 -0.370 0.000 1.087 146 H CA 1.217 57.183 56.048 -0.136 0.000 1.330 146 H CB -0.441 29.365 29.762 0.072 0.000 1.388 146 H HN 0.404 nan 8.280 nan 0.000 0.526 147 A N 0.479 122.797 122.820 -0.836 0.000 1.930 147 A HA -0.086 4.234 4.320 -0.000 0.000 0.217 147 A C 2.823 180.213 177.584 -0.323 0.000 1.175 147 A CA 1.341 52.699 52.037 -1.132 0.000 0.627 147 A CB -0.712 16.914 19.000 -2.290 0.000 0.815 147 A HN 0.210 nan 8.150 nan 0.000 0.443 148 V N -0.300 119.429 119.914 -0.308 0.000 2.295 148 V HA -0.233 3.887 4.120 -0.000 0.000 0.246 148 V C 2.745 178.799 176.094 -0.068 0.000 1.049 148 V CA 2.508 64.693 62.300 -0.191 0.000 1.024 148 V CB -1.304 30.284 31.823 -0.391 0.000 0.648 148 V HN 0.589 nan 8.190 nan 0.000 0.447 149 T N -0.394 114.119 114.554 -0.069 0.000 2.720 149 T HA -0.209 4.141 4.350 -0.000 0.000 0.268 149 T C 1.659 176.373 174.700 0.023 0.000 1.037 149 T CA 1.737 63.826 62.100 -0.018 0.000 1.144 149 T CB -0.435 68.442 68.868 0.017 0.000 0.864 149 T HN 0.456 nan 8.240 nan 0.000 0.444 150 D N 0.155 120.598 120.400 0.071 0.000 2.149 150 D HA -0.071 4.569 4.640 -0.000 0.000 0.198 150 D C 1.402 177.685 176.300 -0.028 0.000 0.990 150 D CA 1.129 55.172 54.000 0.071 0.000 0.839 150 D CB -0.264 40.622 40.800 0.144 0.000 0.948 150 D HN 0.491 nan 8.370 nan 0.000 0.460 151 Y N -0.097 120.218 120.300 0.025 0.000 2.511 151 Y HA 0.033 4.583 4.550 -0.001 0.000 0.279 151 Y C 1.978 177.865 175.900 -0.021 0.000 1.157 151 Y CA 0.693 58.811 58.100 0.030 0.000 1.300 151 Y CB 0.301 38.794 38.460 0.055 0.000 1.052 151 Y HN 0.037 nan 8.280 nan 0.000 0.529 152 T N -4.743 109.847 114.554 0.060 0.000 2.995 152 T HA 0.339 4.689 4.350 -0.000 0.000 0.170 152 T C 2.120 176.797 174.700 -0.038 0.000 0.844 152 T CA 0.349 62.438 62.100 -0.018 0.000 1.137 152 T CB -0.766 68.044 68.868 -0.097 0.000 2.193 152 T HN -0.102 nan 8.240 nan 0.000 0.384 153 A N 1.192 123.980 122.820 -0.053 0.000 1.940 153 A HA 0.380 4.700 4.320 -0.000 0.000 0.219 153 A C 2.184 179.748 177.584 -0.033 0.000 1.176 153 A CA 1.949 53.961 52.037 -0.041 0.000 0.631 153 A CB -1.725 17.255 19.000 -0.034 0.000 0.814 153 A HN 2.081 nan 8.150 nan 0.000 0.446 154 G N -1.479 107.301 108.800 -0.033 0.000 2.198 154 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.257 154 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.257 154 G C 0.004 174.870 174.900 -0.057 0.000 1.042 154 G CA 0.165 45.245 45.100 -0.032 0.000 0.791 154 G HN 0.540 nan 8.290 nan 0.000 0.502 155 L N 0.791 121.957 121.223 -0.096 0.000 2.628 155 L HA 0.192 4.532 4.340 -0.000 0.000 0.274 155 L C 1.820 178.545 176.870 -0.242 0.000 1.209 155 L CA -0.010 54.748 54.840 -0.138 0.000 0.930 155 L CB 0.208 42.188 42.059 -0.131 0.000 1.183 155 L HN 0.455 nan 8.230 nan 0.000 0.492 156 I N 0.411 120.906 120.570 -0.125 0.000 2.836 156 I HA -0.020 4.150 4.170 -0.000 0.000 0.285 156 I C -0.225 175.809 176.117 -0.137 0.000 1.174 156 I CA -0.177 61.079 61.300 -0.074 0.000 1.405 156 I CB 0.282 38.289 38.000 0.012 0.000 1.385 156 I HN 0.376 nan 8.210 nan 0.000 0.594 157 Y N 4.314 124.626 120.300 0.019 0.000 2.976 157 Y HA 0.211 4.761 4.550 -0.000 0.000 0.389 157 Y C 0.428 176.339 175.900 0.018 0.000 1.072 157 Y CA -0.147 57.960 58.100 0.011 0.000 1.809 157 Y CB -0.493 37.958 38.460 -0.015 0.000 1.736 157 Y HN 0.624 nan 8.280 nan 0.000 0.471 158 Q N -1.626 118.233 119.800 0.097 0.000 2.522 158 Q HA 0.392 4.732 4.340 -0.000 0.000 0.285 158 Q C -0.658 175.376 176.000 0.057 0.000 0.982 158 Q CA -1.134 54.720 55.803 0.086 0.000 0.805 158 Q CB 1.547 30.332 28.738 0.079 0.000 1.457 158 Q HN 0.198 nan 8.270 nan 0.000 0.394 159 N N 0.634 119.369 118.700 0.059 0.000 1.527 159 N HA -0.270 4.470 4.740 -0.000 0.000 0.109 159 N C 0.559 176.082 175.510 0.021 0.000 0.829 159 N CA 1.469 54.535 53.050 0.026 0.000 0.846 159 N CB -0.758 37.729 38.487 0.000 0.000 0.864 159 N HN 0.889 nan 8.380 nan 0.000 0.691 160 E N 0.299 120.472 120.200 -0.045 0.000 2.110 160 E HA -0.078 4.271 4.350 -0.000 0.000 0.193 160 E C 1.707 178.402 176.600 0.158 0.000 0.988 160 E CA 1.616 57.981 56.400 -0.059 0.000 0.804 160 E CB -0.150 29.374 29.700 -0.293 0.000 0.745 160 E HN 0.452 nan 8.360 nan 0.000 0.458 161 S N 0.381 116.132 115.700 0.085 0.000 2.382 161 S HA -0.107 4.362 4.470 -0.000 0.000 0.228 161 S C 2.055 176.682 174.600 0.045 0.000 1.027 161 S CA 0.993 59.239 58.200 0.076 0.000 0.991 161 S CB -0.318 62.892 63.200 0.017 0.000 0.823 161 S HN 0.453 nan 8.310 nan 0.000 0.469 162 G N 1.236 110.057 108.800 0.036 0.000 2.421 162 G HA2 0.067 4.026 3.960 -0.000 0.000 0.217 162 G HA3 0.067 4.026 3.960 -0.000 0.000 0.217 162 G C 1.524 176.473 174.900 0.082 0.000 1.143 162 G CA 0.699 45.803 45.100 0.008 0.000 0.784 162 G HN 0.565 nan 8.290 nan 0.000 0.541 163 A N 0.867 123.791 122.820 0.173 0.000 1.902 163 A HA 0.062 4.381 4.320 -0.000 0.000 0.217 163 A C 2.360 180.094 177.584 0.250 0.000 1.181 163 A CA 1.157 53.350 52.037 0.261 0.000 0.623 163 A CB -0.333 18.947 19.000 0.466 0.000 0.818 163 A HN 0.367 nan 8.150 nan 0.000 0.443 164 I N -0.096 120.640 120.570 0.276 0.000 2.226 164 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 164 I C 2.496 178.684 176.117 0.118 0.000 1.100 164 I CA 1.264 62.672 61.300 0.180 0.000 1.374 164 I CB -0.440 37.676 38.000 0.193 0.000 1.057 164 I HN 0.384 nan 8.210 nan 0.000 0.413 165 N N 0.926 119.670 118.700 0.073 0.000 2.036 165 N HA -0.226 4.514 4.740 -0.000 0.000 0.195 165 N C 1.789 177.375 175.510 0.126 0.000 1.037 165 N CA 1.638 54.712 53.050 0.041 0.000 0.855 165 N CB -0.062 38.342 38.487 -0.139 0.000 1.033 165 N HN 0.258 nan 8.380 nan 0.000 0.423 166 E N 0.685 120.983 120.200 0.163 0.000 2.077 166 E HA -0.078 4.272 4.350 -0.000 0.000 0.193 166 E C 1.911 178.583 176.600 0.120 0.000 0.989 166 E CA 0.972 57.492 56.400 0.199 0.000 0.800 166 E CB -0.547 29.254 29.700 0.168 0.000 0.746 166 E HN 0.438 nan 8.360 nan 0.000 0.452 167 A N 1.614 124.493 122.820 0.099 0.000 1.908 167 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 167 A C 2.229 179.811 177.584 -0.004 0.000 1.181 167 A CA 1.189 53.255 52.037 0.049 0.000 0.627 167 A CB -0.522 18.491 19.000 0.022 0.000 0.818 167 A HN 0.155 nan 8.150 nan 0.000 0.445 168 I N -0.031 120.560 120.570 0.035 0.000 2.226 168 I HA -0.179 3.991 4.170 -0.000 0.000 0.245 168 I C 2.555 178.702 176.117 0.050 0.000 1.100 168 I CA 1.713 63.068 61.300 0.091 0.000 1.374 168 I CB -1.421 36.695 38.000 0.193 0.000 1.057 168 I HN 0.232 nan 8.210 nan 0.000 0.413 169 S N 0.556 116.149 115.700 -0.178 0.000 2.383 169 S HA -0.163 4.307 4.470 -0.000 0.000 0.227 169 S C 1.578 176.053 174.600 -0.209 0.000 1.026 169 S CA 1.249 59.155 58.200 -0.491 0.000 0.981 169 S CB -0.162 62.110 63.200 -1.547 0.000 0.818 169 S HN 0.420 nan 8.310 nan 0.000 0.472 170 D N 1.250 121.658 120.400 0.014 0.000 2.144 170 D HA 0.012 4.652 4.640 -0.000 0.000 0.200 170 D C 1.819 178.129 176.300 0.017 0.000 0.978 170 D CA 0.694 54.795 54.000 0.168 0.000 0.833 170 D CB -0.296 40.606 40.800 0.170 0.000 0.961 170 D HN 0.345 nan 8.370 nan 0.000 0.470 171 I N -0.050 120.461 120.570 -0.098 0.000 2.142 171 I HA -0.275 3.895 4.170 -0.000 0.000 0.240 171 I C 2.018 177.918 176.117 -0.362 0.000 1.078 171 I CA 0.960 62.095 61.300 -0.275 0.000 1.343 171 I CB -0.191 37.484 38.000 -0.542 0.000 1.046 171 I HN -0.098 nan 8.210 nan 0.000 0.405 172 F N 0.811 120.724 119.950 -0.060 0.000 2.325 172 F HA -0.024 4.503 4.527 -0.001 0.000 0.299 172 F C 2.450 178.151 175.800 -0.164 0.000 1.090 172 F CA 1.141 59.085 58.000 -0.093 0.000 1.392 172 F CB -1.218 37.807 39.000 0.042 0.000 1.053 172 F HN 0.005 nan 8.300 nan 0.000 0.521 173 G N -0.949 107.881 108.800 0.050 0.000 2.418 173 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.217 173 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.217 173 G C 1.790 176.640 174.900 -0.083 0.000 1.158 173 G CA 1.523 46.632 45.100 0.015 0.000 0.771 173 G HN 0.281 nan 8.290 nan 0.000 0.545 174 T N 1.266 115.756 114.554 -0.107 0.000 2.737 174 T HA 0.001 4.351 4.350 -0.000 0.000 0.265 174 T C 2.445 177.055 174.700 -0.151 0.000 1.038 174 T CA 0.809 62.807 62.100 -0.171 0.000 1.144 174 T CB -0.206 68.531 68.868 -0.218 0.000 0.866 174 T HN 0.147 nan 8.240 nan 0.000 0.434 175 L N 0.766 121.866 121.223 -0.204 0.000 2.083 175 L HA -0.085 4.255 4.340 -0.000 0.000 0.209 175 L C 2.606 179.291 176.870 -0.308 0.000 1.083 175 L CA 0.811 55.532 54.840 -0.198 0.000 0.752 175 L CB -0.683 41.254 42.059 -0.202 0.000 0.899 175 L HN 0.152 nan 8.230 nan 0.000 0.433 176 V N -0.053 119.576 119.914 -0.475 0.000 2.358 176 V HA -0.288 3.832 4.120 -0.000 0.000 0.246 176 V C 2.491 178.504 176.094 -0.134 0.000 1.047 176 V CA 1.977 64.007 62.300 -0.450 0.000 1.035 176 V CB -0.393 31.204 31.823 -0.377 0.000 0.658 176 V HN 0.512 nan 8.190 nan 0.000 0.452 177 E N -0.370 119.730 120.200 -0.167 0.000 2.110 177 E HA -0.233 4.116 4.350 -0.000 0.000 0.193 177 E C 2.073 178.537 176.600 -0.226 0.000 0.988 177 E CA 1.547 57.822 56.400 -0.208 0.000 0.804 177 E CB -0.177 29.351 29.700 -0.287 0.000 0.745 177 E HN 0.592 nan 8.360 nan 0.000 0.458 178 F N -0.471 119.372 119.950 -0.178 0.000 2.146 178 F HA -0.140 4.387 4.527 -0.000 0.000 0.298 178 F C 2.237 178.020 175.800 -0.028 0.000 1.096 178 F CA 1.354 59.276 58.000 -0.130 0.000 1.275 178 F CB -0.548 38.356 39.000 -0.159 0.000 1.008 178 F HN 0.161 nan 8.300 nan 0.000 0.480 179 Y N 0.700 121.032 120.300 0.055 0.000 2.165 179 Y HA -0.216 4.334 4.550 -0.001 0.000 0.286 179 Y C 2.210 178.132 175.900 0.037 0.000 1.155 179 Y CA 1.327 59.463 58.100 0.061 0.000 1.164 179 Y CB -0.594 37.907 38.460 0.069 0.000 0.978 179 Y HN -0.030 nan 8.280 nan 0.000 0.513 180 A N 0.006 122.838 122.820 0.019 0.000 2.208 180 A HA -0.020 4.300 4.320 -0.000 0.000 0.209 180 A C 1.054 178.594 177.584 -0.074 0.000 1.161 180 A CA 0.685 52.685 52.037 -0.061 0.000 0.782 180 A CB -0.900 18.135 19.000 0.058 0.000 0.816 180 A HN 0.667 nan 8.150 nan 0.000 0.477 181 N N -0.419 118.235 118.700 -0.077 0.000 2.699 181 N HA -0.173 4.567 4.740 -0.000 0.000 0.256 181 N C -0.280 175.172 175.510 -0.096 0.000 0.993 181 N CA 0.811 53.809 53.050 -0.087 0.000 0.759 181 N CB -1.092 37.365 38.487 -0.051 0.000 0.906 181 N HN 0.395 nan 8.380 nan 0.000 0.541 182 K N 1.908 122.231 120.400 -0.127 0.000 2.265 182 K HA 0.098 4.418 4.320 -0.000 0.000 0.242 182 K C -0.142 176.369 176.600 -0.149 0.000 1.137 182 K CA -0.395 55.831 56.287 -0.101 0.000 1.082 182 K CB -0.216 32.226 32.500 -0.097 0.000 1.731 182 K HN 0.381 nan 8.250 nan 0.000 0.392 183 N N 2.218 120.838 118.700 -0.133 0.000 2.667 183 N HA -0.142 4.598 4.740 -0.000 0.000 0.263 183 N C -2.616 172.741 175.510 -0.255 0.000 1.038 183 N CA 0.444 53.407 53.050 -0.144 0.000 0.749 183 N CB -0.493 37.938 38.487 -0.095 0.000 0.892 183 N HN 0.401 nan 8.380 nan 0.000 0.546 184 P HA 0.272 nan 4.420 nan 0.000 0.274 184 P C -0.142 176.729 177.300 -0.715 0.000 1.231 184 P CA 0.181 62.785 63.100 -0.826 0.000 0.790 184 P CB 0.889 31.619 31.700 -1.617 0.000 0.951 185 D N -0.678 119.313 120.400 -0.681 0.000 2.838 185 D HA 0.255 4.895 4.640 -0.000 0.000 0.334 185 D C -1.159 174.991 176.300 -0.249 0.000 1.315 185 D CA -0.593 53.248 54.000 -0.266 0.000 0.917 185 D CB -0.106 40.657 40.800 -0.061 0.000 1.435 185 D HN 0.239 nan 8.370 nan 0.000 0.517 186 W N 0.168 121.539 121.300 0.117 0.000 3.015 186 W HA 0.354 5.013 4.660 -0.000 0.000 0.429 186 W C -0.078 176.468 176.519 0.045 0.000 0.976 186 W CA -0.394 57.029 57.345 0.131 0.000 2.086 186 W CB 0.611 30.169 29.460 0.163 0.000 1.125 186 W HN 0.052 nan 8.180 nan 0.000 0.721 187 E N 0.603 120.887 120.200 0.139 0.000 2.232 187 E HA 0.422 4.771 4.350 -0.000 0.000 0.264 187 E C -0.295 176.330 176.600 0.042 0.000 0.973 187 E CA -0.784 55.681 56.400 0.108 0.000 0.849 187 E CB 2.376 32.131 29.700 0.092 0.000 1.198 187 E HN -0.211 nan 8.360 nan 0.000 0.407 188 I N 0.363 120.939 120.570 0.009 0.000 2.406 188 I HA 0.267 4.437 4.170 -0.000 0.000 0.290 188 I C 1.009 177.088 176.117 -0.063 0.000 0.999 188 I CA -0.231 61.054 61.300 -0.024 0.000 1.124 188 I CB 0.645 38.635 38.000 -0.018 0.000 1.289 188 I HN 0.800 nan 8.210 nan 0.000 0.441 189 G N 5.231 114.015 108.800 -0.026 0.000 2.136 189 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.242 189 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.242 189 G C 0.877 175.815 174.900 0.063 0.000 0.989 189 G CA 0.479 45.595 45.100 0.027 0.000 0.682 189 G HN 0.755 nan 8.290 nan 0.000 0.522 190 E N 0.586 120.804 120.200 0.031 0.000 2.274 190 E HA -0.064 4.286 4.350 -0.000 0.000 0.194 190 E C 1.218 177.862 176.600 0.073 0.000 0.996 190 E CA 1.342 57.780 56.400 0.063 0.000 0.840 190 E CB -0.244 29.481 29.700 0.043 0.000 0.772 190 E HN 0.383 nan 8.360 nan 0.000 0.491 191 D N 1.035 121.469 120.400 0.056 0.000 2.269 191 D HA -0.063 4.577 4.640 -0.000 0.000 0.208 191 D C 1.846 178.203 176.300 0.095 0.000 0.963 191 D CA 1.484 55.516 54.000 0.054 0.000 0.864 191 D CB 0.532 41.348 40.800 0.026 0.000 0.936 191 D HN 0.337 nan 8.370 nan 0.000 0.505 192 V N -2.954 117.057 119.914 0.162 0.000 3.502 192 V HA 0.231 4.351 4.120 -0.000 0.000 0.288 192 V C 0.295 176.566 176.094 0.295 0.000 1.461 192 V CA -0.653 61.786 62.300 0.232 0.000 1.029 192 V CB -0.697 31.296 31.823 0.284 0.000 0.843 192 V HN -0.120 nan 8.190 nan 0.000 0.438 193 Y N 3.667 123.975 120.300 0.013 0.000 2.309 193 Y HA 0.450 4.999 4.550 -0.001 0.000 0.327 193 Y C 1.302 177.056 175.900 -0.243 0.000 1.172 193 Y CA 0.221 58.141 58.100 -0.301 0.000 1.280 193 Y CB 0.782 39.063 38.460 -0.299 0.000 1.234 193 Y HN 0.591 nan 8.280 nan 0.000 0.512 194 T N 5.334 119.381 114.554 -0.844 0.000 2.528 194 T HA -0.131 4.218 4.350 -0.000 0.000 0.498 194 T C -1.812 172.728 174.700 -0.266 0.000 0.801 194 T CA 0.074 61.819 62.100 -0.591 0.000 2.620 194 T CB -1.041 67.374 68.868 -0.755 0.000 1.643 194 T HN 0.684 nan 8.240 nan 0.000 0.454 195 P HA -0.055 nan 4.420 nan 0.000 0.221 195 P C 1.701 178.962 177.300 -0.065 0.000 1.145 195 P CA 1.562 64.621 63.100 -0.068 0.000 0.795 195 P CB -0.461 31.224 31.700 -0.025 0.000 0.775 196 G N -0.902 107.845 108.800 -0.087 0.000 2.813 196 G HA2 0.131 4.091 3.960 -0.000 0.000 0.209 196 G HA3 0.131 4.091 3.960 -0.000 0.000 0.209 196 G C 0.627 175.486 174.900 -0.067 0.000 1.150 196 G CA -0.032 45.028 45.100 -0.068 0.000 0.785 196 G HN 0.260 nan 8.290 nan 0.000 0.535 197 I N 1.045 121.563 120.570 -0.086 0.000 2.410 197 I HA 0.265 4.434 4.170 -0.000 0.000 0.286 197 I C -0.384 175.712 176.117 -0.035 0.000 1.009 197 I CA -0.492 60.771 61.300 -0.062 0.000 1.111 197 I CB 2.150 40.098 38.000 -0.087 0.000 1.262 197 I HN -0.190 nan 8.210 nan 0.000 0.443 198 S N 3.389 119.082 115.700 -0.011 0.000 2.601 198 S HA 0.523 4.993 4.470 -0.000 0.000 0.271 198 S C 1.078 175.694 174.600 0.027 0.000 1.305 198 S CA 0.521 58.724 58.200 0.006 0.000 1.022 198 S CB 1.423 64.626 63.200 0.005 0.000 0.940 198 S HN 1.085 nan 8.310 nan 0.000 0.525 199 G N 1.850 110.674 108.800 0.041 0.000 2.179 199 G HA2 -0.229 3.730 3.960 -0.000 0.000 0.260 199 G HA3 -0.229 3.730 3.960 -0.000 0.000 0.260 199 G C -0.100 174.866 174.900 0.111 0.000 0.977 199 G CA 0.484 45.621 45.100 0.062 0.000 0.641 199 G HN 0.785 nan 8.290 nan 0.000 0.533 200 D N 0.053 120.535 120.400 0.136 0.000 2.564 200 D HA 0.813 5.453 4.640 -0.000 0.000 0.273 200 D C 0.523 176.942 176.300 0.197 0.000 1.192 200 D CA 0.191 54.334 54.000 0.239 0.000 1.080 200 D CB 1.130 42.077 40.800 0.245 0.000 1.160 200 D HN 1.188 nan 8.370 nan 0.000 0.607 201 S N -2.234 113.506 115.700 0.066 0.000 2.656 201 S HA 0.223 4.693 4.470 -0.000 0.000 0.265 201 S C 0.150 174.284 174.600 -0.777 0.000 1.132 201 S CA -0.748 57.350 58.200 -0.169 0.000 0.819 201 S CB 0.307 63.473 63.200 -0.056 0.000 1.119 201 S HN 0.209 nan 8.310 nan 0.000 0.476 202 L N 0.805 121.536 121.223 -0.819 0.000 2.044 202 L HA 0.399 4.738 4.340 -0.000 0.000 0.205 202 L C 1.237 177.723 176.870 -0.640 0.000 1.075 202 L CA 1.719 56.037 54.840 -0.870 0.000 0.747 202 L CB -0.895 40.855 42.059 -0.514 0.000 0.903 202 L HN 0.687 nan 8.230 nan 0.000 0.435 203 R N -2.372 117.915 120.500 -0.355 0.000 2.764 203 R HA 0.480 4.819 4.340 -0.000 0.000 0.270 203 R C -1.061 175.327 176.300 0.147 0.000 1.014 203 R CA -0.496 55.576 56.100 -0.047 0.000 0.904 203 R CB 1.969 32.282 30.300 0.022 0.000 1.236 203 R HN -0.099 nan 8.270 nan 0.000 0.466 204 S N 1.032 116.890 115.700 0.263 0.000 2.532 204 S HA 0.340 4.810 4.470 -0.000 0.000 0.299 204 S C 0.534 175.186 174.600 0.086 0.000 1.105 204 S CA -0.648 57.662 58.200 0.184 0.000 1.018 204 S CB 1.316 64.598 63.200 0.137 0.000 1.021 204 S HN 0.672 nan 8.310 nan 0.000 0.483 205 M N 3.004 122.659 119.600 0.092 0.000 2.334 205 M HA 0.015 4.494 4.480 -0.000 0.000 0.266 205 M C 2.180 178.351 176.300 -0.215 0.000 1.082 205 M CA 0.950 56.277 55.300 0.046 0.000 1.141 205 M CB -0.305 32.445 32.600 0.251 0.000 1.380 205 M HN 0.798 nan 8.290 nan 0.000 0.440 206 S N -0.762 114.679 115.700 -0.431 0.000 2.436 206 S HA -0.065 4.404 4.470 -0.000 0.000 0.228 206 S C 0.604 174.820 174.600 -0.640 0.000 1.014 206 S CA 0.864 58.354 58.200 -1.183 0.000 0.950 206 S CB -0.063 62.446 63.200 -1.152 0.000 0.784 206 S HN 0.400 nan 8.310 nan 0.000 0.504 207 D N 1.022 121.231 120.400 -0.319 0.000 2.586 207 D HA 0.392 5.032 4.640 -0.000 0.000 0.254 207 D C -2.528 173.708 176.300 -0.106 0.000 1.248 207 D CA -2.032 51.847 54.000 -0.201 0.000 0.843 207 D CB 1.404 42.090 40.800 -0.190 0.000 1.332 207 D HN -0.075 nan 8.370 nan 0.000 0.523 208 P HA -0.054 nan 4.420 nan 0.000 0.218 208 P C 1.204 178.533 177.300 0.047 0.000 1.148 208 P CA 0.894 64.019 63.100 0.041 0.000 0.822 208 P CB 0.270 32.011 31.700 0.069 0.000 0.784 209 A N 0.075 122.910 122.820 0.025 0.000 2.121 209 A HA -0.182 4.137 4.320 -0.000 0.000 0.218 209 A C 2.254 179.806 177.584 -0.053 0.000 1.154 209 A CA 1.505 53.558 52.037 0.026 0.000 0.679 209 A CB -1.150 17.877 19.000 0.045 0.000 0.795 209 A HN 0.163 nan 8.150 nan 0.000 0.458 210 K N -1.234 119.063 120.400 -0.172 0.000 2.089 210 K HA -0.209 4.111 4.320 -0.000 0.000 0.210 210 K C 0.672 177.003 176.600 -0.449 0.000 1.048 210 K CA 1.984 58.039 56.287 -0.387 0.000 0.926 210 K CB -0.317 31.818 32.500 -0.609 0.000 0.714 210 K HN 0.521 nan 8.250 nan 0.000 0.448 211 Y N -0.771 119.535 120.300 0.010 0.000 2.555 211 Y HA 0.308 4.858 4.550 -0.000 0.000 0.259 211 Y C 1.105 177.016 175.900 0.018 0.000 1.179 211 Y CA -0.090 58.017 58.100 0.011 0.000 1.230 211 Y CB 1.021 39.479 38.460 -0.004 0.000 1.146 211 Y HN 0.339 nan 8.280 nan 0.000 0.526 212 G N -0.343 108.522 108.800 0.109 0.000 2.157 212 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.239 212 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.239 212 G C -0.256 174.707 174.900 0.104 0.000 0.982 212 G CA -0.065 45.092 45.100 0.094 0.000 0.650 212 G HN 0.253 nan 8.290 nan 0.000 0.527 213 D N 1.538 122.012 120.400 0.122 0.000 2.253 213 D HA 0.478 5.118 4.640 -0.000 0.000 0.249 213 D C -1.903 174.479 176.300 0.138 0.000 1.049 213 D CA -1.221 52.855 54.000 0.127 0.000 0.929 213 D CB 1.387 42.269 40.800 0.137 0.000 1.176 213 D HN 0.146 nan 8.370 nan 0.000 0.437 214 P HA 0.060 nan 4.420 nan 0.000 0.269 214 P C -0.195 177.232 177.300 0.212 0.000 1.209 214 P CA -0.074 63.139 63.100 0.187 0.000 0.776 214 P CB 0.658 32.475 31.700 0.195 0.000 0.876 215 D N -0.670 119.899 120.400 0.282 0.000 2.599 215 D HA 0.116 4.756 4.640 -0.000 0.000 0.249 215 D C -0.006 176.603 176.300 0.515 0.000 1.313 215 D CA -0.007 54.193 54.000 0.334 0.000 0.815 215 D CB -0.319 40.693 40.800 0.354 0.000 1.077 215 D HN 0.436 nan 8.370 nan 0.000 0.492 216 H N -0.778 118.452 119.070 0.266 0.000 3.094 216 H HA 0.060 4.616 4.556 -0.000 0.000 0.346 216 H C -0.951 174.495 175.328 0.195 0.000 1.238 216 H CA -0.522 55.637 56.048 0.186 0.000 1.209 216 H CB 1.220 30.918 29.762 -0.106 0.000 1.911 216 H HN -0.165 nan 8.280 nan 0.000 0.540 217 Y N 3.063 123.173 120.300 -0.317 0.000 2.352 217 Y HA -0.188 4.362 4.550 -0.000 0.000 0.292 217 Y C 2.366 178.321 175.900 0.093 0.000 1.136 217 Y CA 2.261 60.346 58.100 -0.025 0.000 1.227 217 Y CB 0.137 38.563 38.460 -0.057 0.000 0.991 217 Y HN 0.545 nan 8.280 nan 0.000 0.545 218 S N -1.080 114.802 115.700 0.303 0.000 2.555 218 S HA -0.054 4.416 4.470 -0.000 0.000 0.230 218 S C 1.383 176.021 174.600 0.064 0.000 0.978 218 S CA 0.554 58.847 58.200 0.155 0.000 0.934 218 S CB -0.309 63.012 63.200 0.201 0.000 0.766 218 S HN 0.466 nan 8.310 nan 0.000 0.533 219 K N 1.437 121.901 120.400 0.107 0.000 2.372 219 K HA 0.152 4.472 4.320 -0.000 0.000 0.200 219 K C 0.543 177.181 176.600 0.063 0.000 1.022 219 K CA -0.368 55.968 56.287 0.081 0.000 1.125 219 K CB 0.335 32.914 32.500 0.133 0.000 0.855 219 K HN 0.558 nan 8.250 nan 0.000 0.524 220 R N 0.572 121.059 120.500 -0.021 0.000 2.734 220 R HA -0.028 4.312 4.340 -0.000 0.000 0.266 220 R C -0.571 175.743 176.300 0.025 0.000 1.044 220 R CA -0.250 55.844 56.100 -0.009 0.000 1.128 220 R CB 0.106 30.293 30.300 -0.188 0.000 1.010 220 R HN -0.067 nan 8.270 nan 0.000 0.461 221 Y N 2.076 122.366 120.300 -0.016 0.000 2.335 221 Y HA 0.086 4.636 4.550 -0.000 0.000 0.331 221 Y C 0.616 176.493 175.900 -0.037 0.000 1.094 221 Y CA 0.436 58.531 58.100 -0.007 0.000 1.253 221 Y CB 1.254 39.732 38.460 0.031 0.000 1.203 221 Y HN 0.836 nan 8.280 nan 0.000 0.508 222 T N 1.435 115.560 114.554 -0.714 0.000 3.084 222 T HA 0.391 4.741 4.350 -0.000 0.000 0.270 222 T C 0.843 175.144 174.700 -0.666 0.000 1.008 222 T CA 0.116 61.889 62.100 -0.544 0.000 0.900 222 T CB -0.261 68.418 68.868 -0.315 0.000 1.084 222 T HN 0.734 nan 8.240 nan 0.000 0.538 223 G N 1.754 109.815 108.800 -1.232 0.000 2.504 223 G HA2 0.396 4.356 3.960 -0.000 0.000 0.257 223 G HA3 0.396 4.356 3.960 -0.000 0.000 0.257 223 G C 0.951 175.770 174.900 -0.136 0.000 1.451 223 G CA 0.373 45.148 45.100 -0.542 0.000 1.059 223 G HN 0.383 nan 8.290 nan 0.000 0.550 224 T N -2.504 112.121 114.554 0.117 0.000 3.010 224 T HA 0.249 4.598 4.350 -0.000 0.000 0.257 224 T C 0.898 175.726 174.700 0.214 0.000 1.020 224 T CA -0.101 62.086 62.100 0.145 0.000 0.938 224 T CB 0.195 69.107 68.868 0.073 0.000 1.049 224 T HN 0.353 nan 8.240 nan 0.000 0.522 225 Q N 1.790 121.768 119.800 0.296 0.000 2.492 225 Q HA 0.122 4.462 4.340 -0.000 0.000 0.238 225 Q C 0.076 176.162 176.000 0.144 0.000 1.045 225 Q CA 0.412 56.311 55.803 0.161 0.000 0.934 225 Q CB 0.200 28.987 28.738 0.081 0.000 1.276 225 Q HN 0.421 nan 8.270 nan 0.000 0.521 226 D N 0.748 121.206 120.400 0.097 0.000 2.772 226 D HA -0.234 4.406 4.640 -0.000 0.000 0.233 226 D C -0.957 175.435 176.300 0.153 0.000 1.143 226 D CA 1.123 55.203 54.000 0.132 0.000 0.700 226 D CB -1.675 39.194 40.800 0.115 0.000 1.076 226 D HN 0.895 nan 8.370 nan 0.000 0.430 227 N N -1.094 117.685 118.700 0.130 0.000 2.727 227 N HA -0.160 4.580 4.740 -0.000 0.000 0.249 227 N C 0.772 176.361 175.510 0.130 0.000 1.048 227 N CA 1.530 54.650 53.050 0.117 0.000 0.714 227 N CB -1.179 37.375 38.487 0.112 0.000 0.959 227 N HN 0.958 nan 8.380 nan 0.000 0.544 228 G N -1.682 107.224 108.800 0.177 0.000 2.171 228 G HA2 0.140 4.100 3.960 -0.000 0.000 0.238 228 G HA3 0.140 4.100 3.960 -0.000 0.000 0.238 228 G C 0.789 175.855 174.900 0.278 0.000 1.039 228 G CA 0.479 45.697 45.100 0.197 0.000 0.759 228 G HN 1.551 nan 8.290 nan 0.000 0.501 229 G N -2.248 106.734 108.800 0.302 0.000 2.182 229 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.248 229 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.248 229 G C 1.746 176.752 174.900 0.176 0.000 1.042 229 G CA 1.462 46.711 45.100 0.248 0.000 0.775 229 G HN 2.177 nan 8.290 nan 0.000 0.501 230 V N -3.248 116.737 119.914 0.120 0.000 2.407 230 V HA -0.116 4.003 4.120 -0.000 0.000 0.248 230 V C 2.070 178.144 176.094 -0.034 0.000 1.055 230 V CA 2.647 64.969 62.300 0.036 0.000 1.049 230 V CB -0.713 31.087 31.823 -0.037 0.000 0.662 230 V HN 0.529 nan 8.190 nan 0.000 0.455 231 H N -0.317 118.835 119.070 0.137 0.000 2.535 231 H HA 0.338 4.894 4.556 -0.000 0.000 0.273 231 H C 2.041 177.430 175.328 0.103 0.000 0.983 231 H CA 1.451 57.572 56.048 0.122 0.000 1.238 231 H CB 0.046 29.855 29.762 0.078 0.000 1.412 231 H HN 0.420 nan 8.280 nan 0.000 0.562 232 I N 0.053 120.738 120.570 0.192 0.000 2.429 232 I HA -0.139 4.031 4.170 -0.000 0.000 0.247 232 I C 1.449 177.678 176.117 0.188 0.000 1.099 232 I CA 0.592 61.978 61.300 0.143 0.000 1.422 232 I CB 0.015 38.046 38.000 0.051 0.000 1.112 232 I HN 0.194 nan 8.210 nan 0.000 0.430 233 N N 0.726 119.565 118.700 0.232 0.000 2.494 233 N HA -0.081 4.659 4.740 -0.000 0.000 0.182 233 N C 1.919 177.644 175.510 0.358 0.000 1.076 233 N CA 1.183 54.423 53.050 0.316 0.000 0.908 233 N CB -0.123 38.563 38.487 0.332 0.000 0.967 233 N HN 0.333 nan 8.380 nan 0.000 0.449 234 S N -0.711 115.144 115.700 0.258 0.000 2.442 234 S HA -0.050 4.420 4.470 -0.000 0.000 0.236 234 S C 2.108 176.786 174.600 0.131 0.000 1.007 234 S CA 0.970 59.281 58.200 0.185 0.000 0.965 234 S CB -0.772 62.526 63.200 0.163 0.000 0.773 234 S HN 0.295 nan 8.310 nan 0.000 0.504 235 G N 2.124 111.014 108.800 0.150 0.000 2.475 235 G HA2 -0.133 3.826 3.960 -0.000 0.000 0.220 235 G HA3 -0.133 3.826 3.960 -0.000 0.000 0.220 235 G C 1.312 176.265 174.900 0.088 0.000 1.125 235 G CA 1.035 46.204 45.100 0.115 0.000 0.755 235 G HN 0.605 nan 8.290 nan 0.000 0.565 236 I N 0.625 121.272 120.570 0.128 0.000 2.252 236 I HA -0.113 4.057 4.170 -0.000 0.000 0.245 236 I C 2.413 178.496 176.117 -0.058 0.000 1.102 236 I CA 0.534 61.894 61.300 0.100 0.000 1.385 236 I CB -0.095 38.065 38.000 0.266 0.000 1.064 236 I HN 0.071 nan 8.210 nan 0.000 0.414 237 I N 0.629 121.108 120.570 -0.151 0.000 2.353 237 I HA -0.188 3.981 4.170 -0.000 0.000 0.248 237 I C 2.134 178.160 176.117 -0.152 0.000 1.119 237 I CA 1.306 62.487 61.300 -0.198 0.000 1.417 237 I CB -1.603 36.275 38.000 -0.203 0.000 1.078 237 I HN 0.273 nan 8.210 nan 0.000 0.421 238 N N 1.432 120.084 118.700 -0.079 0.000 2.104 238 N HA -0.221 4.518 4.740 -0.000 0.000 0.190 238 N C 1.836 177.301 175.510 -0.075 0.000 1.024 238 N CA 1.230 54.247 53.050 -0.055 0.000 0.853 238 N CB -0.273 38.226 38.487 0.019 0.000 1.008 238 N HN 0.270 nan 8.380 nan 0.000 0.424 239 K N 1.000 121.345 120.400 -0.091 0.000 2.097 239 K HA 0.097 4.417 4.320 -0.000 0.000 0.205 239 K C 1.764 178.261 176.600 -0.171 0.000 1.050 239 K CA 1.180 57.384 56.287 -0.138 0.000 0.938 239 K CB -0.448 31.959 32.500 -0.155 0.000 0.718 239 K HN 0.104 nan 8.250 nan 0.000 0.442 240 A N 0.594 123.275 122.820 -0.231 0.000 1.902 240 A HA -0.062 4.257 4.320 -0.000 0.000 0.217 240 A C 2.379 179.774 177.584 -0.315 0.000 1.181 240 A CA 1.995 53.815 52.037 -0.362 0.000 0.623 240 A CB -1.081 17.486 19.000 -0.722 0.000 0.818 240 A HN 0.429 nan 8.150 nan 0.000 0.443 241 A N -1.452 121.203 122.820 -0.276 0.000 1.898 241 A HA -0.101 4.218 4.320 -0.000 0.000 0.216 241 A C 2.144 179.577 177.584 -0.252 0.000 1.181 241 A CA 1.645 53.513 52.037 -0.283 0.000 0.620 241 A CB -0.879 17.881 19.000 -0.400 0.000 0.819 241 A HN 0.771 nan 8.150 nan 0.000 0.442 242 Y N 0.572 120.643 120.300 -0.382 0.000 2.165 242 Y HA -0.196 4.354 4.550 -0.000 0.000 0.286 242 Y C 1.892 177.469 175.900 -0.538 0.000 1.155 242 Y CA 2.003 59.702 58.100 -0.668 0.000 1.164 242 Y CB -0.300 37.785 38.460 -0.624 0.000 0.978 242 Y HN 0.214 nan 8.280 nan 0.000 0.513 243 L N -0.468 120.534 121.223 -0.367 0.000 2.141 243 L HA -0.193 4.146 4.340 -0.000 0.000 0.209 243 L C 2.398 179.072 176.870 -0.326 0.000 1.094 243 L CA 1.127 55.752 54.840 -0.358 0.000 0.763 243 L CB -0.452 41.499 42.059 -0.180 0.000 0.908 243 L HN 0.285 nan 8.230 nan 0.000 0.437 244 I N -1.133 119.283 120.570 -0.257 0.000 2.226 244 I HA -0.301 3.868 4.170 -0.000 0.000 0.245 244 I C 2.792 178.788 176.117 -0.201 0.000 1.100 244 I CA 1.324 62.528 61.300 -0.160 0.000 1.374 244 I CB -0.212 37.759 38.000 -0.048 0.000 1.057 244 I HN 0.207 nan 8.210 nan 0.000 0.413 245 S N -0.028 115.494 115.700 -0.297 0.000 2.345 245 S HA -0.144 4.326 4.470 -0.000 0.000 0.219 245 S C 1.946 176.326 174.600 -0.366 0.000 1.031 245 S CA 1.170 59.204 58.200 -0.276 0.000 0.984 245 S CB 0.051 63.121 63.200 -0.216 0.000 0.874 245 S HN 0.345 nan 8.310 nan 0.000 0.451 246 Q N 0.263 119.672 119.800 -0.652 0.000 2.396 246 Q HA 0.322 4.662 4.340 -0.000 0.000 0.209 246 Q C 1.214 176.938 176.000 -0.460 0.000 0.906 246 Q CA 0.633 56.050 55.803 -0.643 0.000 0.927 246 Q CB 0.013 28.037 28.738 -1.189 0.000 1.069 246 Q HN 0.633 nan 8.270 nan 0.000 0.523 247 G N -0.032 108.523 108.800 -0.408 0.000 2.860 247 G HA2 0.137 4.097 3.960 -0.000 0.000 0.553 247 G HA3 0.137 4.097 3.960 -0.000 0.000 0.553 247 G C 0.078 174.861 174.900 -0.195 0.000 1.439 247 G CA 0.011 44.967 45.100 -0.241 0.000 0.879 247 G HN 0.750 nan 8.290 nan 0.000 0.545 248 G N -2.363 106.381 108.800 -0.093 0.000 2.369 248 G HA2 0.620 4.580 3.960 -0.000 0.000 0.307 248 G HA3 0.620 4.580 3.960 -0.000 0.000 0.307 248 G C -0.732 174.174 174.900 0.010 0.000 1.327 248 G CA 0.515 45.597 45.100 -0.030 0.000 0.963 248 G HN 1.764 nan 8.290 nan 0.000 0.590 249 T N 0.407 114.984 114.554 0.038 0.000 2.786 249 T HA 0.621 4.970 4.350 -0.000 0.000 0.283 249 T C -1.077 173.692 174.700 0.115 0.000 0.992 249 T CA -0.233 61.904 62.100 0.061 0.000 0.954 249 T CB 1.252 70.135 68.868 0.026 0.000 0.934 249 T HN 0.804 nan 8.240 nan 0.000 0.440 250 H N 1.922 121.001 119.070 0.015 0.000 2.744 250 H HA 0.335 4.891 4.556 -0.000 0.000 0.339 250 H C -0.737 174.659 175.328 0.113 0.000 1.004 250 H CA -1.052 55.006 56.048 0.017 0.000 1.257 250 H CB 0.161 29.974 29.762 0.086 0.000 1.552 250 H HN 0.687 nan 8.280 nan 0.000 0.522 251 Y N 3.043 123.124 120.300 -0.364 0.000 3.225 251 Y HA -0.265 4.285 4.550 -0.001 0.000 0.211 251 Y C 1.659 177.499 175.900 -0.100 0.000 1.223 251 Y CA 1.717 59.661 58.100 -0.259 0.000 1.284 251 Y CB -1.471 36.792 38.460 -0.327 0.000 1.367 251 Y HN 1.099 nan 8.280 nan 0.000 0.566 252 G N -1.985 106.831 108.800 0.027 0.000 2.162 252 G HA2 -0.249 3.710 3.960 -0.000 0.000 0.260 252 G HA3 -0.249 3.710 3.960 -0.000 0.000 0.260 252 G C -0.092 174.843 174.900 0.058 0.000 0.976 252 G CA 0.012 45.134 45.100 0.036 0.000 0.655 252 G HN 0.621 nan 8.290 nan 0.000 0.533 253 V N 1.132 121.101 119.914 0.092 0.000 2.427 253 V HA 0.652 4.772 4.120 -0.000 0.000 0.286 253 V C 0.550 176.692 176.094 0.081 0.000 1.034 253 V CA -0.267 62.087 62.300 0.091 0.000 0.893 253 V CB 1.776 33.673 31.823 0.122 0.000 0.982 253 V HN 0.289 nan 8.190 nan 0.000 0.452 254 S N 3.547 119.277 115.700 0.050 0.000 2.508 254 S HA 0.683 5.152 4.470 -0.000 0.000 0.284 254 S C -0.386 174.224 174.600 0.017 0.000 1.192 254 S CA -0.479 57.739 58.200 0.030 0.000 1.070 254 S CB 1.553 64.762 63.200 0.015 0.000 1.004 254 S HN 0.486 nan 8.310 nan 0.000 0.493 255 V N 3.671 123.583 119.914 -0.002 0.000 2.588 255 V HA 0.402 4.522 4.120 -0.000 0.000 0.304 255 V C -0.372 175.689 176.094 -0.055 0.000 1.042 255 V CA -0.829 61.455 62.300 -0.027 0.000 0.877 255 V CB 1.924 33.720 31.823 -0.044 0.000 0.996 255 V HN 0.650 nan 8.190 nan 0.000 0.425 256 V N 3.652 123.533 119.914 -0.054 0.000 2.461 256 V HA 0.512 4.632 4.120 -0.000 0.000 0.275 256 V C 1.093 177.129 176.094 -0.098 0.000 1.047 256 V CA -0.120 62.139 62.300 -0.069 0.000 0.955 256 V CB 1.276 33.067 31.823 -0.053 0.000 0.988 256 V HN 1.005 nan 8.190 nan 0.000 0.471 257 G N 3.812 112.536 108.800 -0.127 0.000 2.483 257 G HA2 0.414 4.374 3.960 -0.000 0.000 0.248 257 G HA3 0.414 4.374 3.960 -0.000 0.000 0.248 257 G C 0.528 175.350 174.900 -0.131 0.000 1.248 257 G CA -0.299 44.703 45.100 -0.164 0.000 0.838 257 G HN 0.998 nan 8.290 nan 0.000 0.566 258 I N -0.534 119.957 120.570 -0.131 0.000 4.154 258 I HA 0.562 4.732 4.170 -0.000 0.000 0.334 258 I C 0.805 176.857 176.117 -0.108 0.000 1.371 258 I CA 0.007 61.233 61.300 -0.123 0.000 1.110 258 I CB -0.072 37.841 38.000 -0.146 0.000 1.085 258 I HN 0.945 nan 8.210 nan 0.000 0.398 259 G N 1.778 110.513 108.800 -0.109 0.000 2.663 259 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.686 259 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.686 259 G C 0.028 174.895 174.900 -0.055 0.000 1.288 259 G CA -0.281 44.768 45.100 -0.085 0.000 0.836 259 G HN 0.251 nan 8.290 nan 0.000 0.584 260 R N -0.377 120.087 120.500 -0.059 0.000 2.090 260 R HA -0.002 4.338 4.340 -0.000 0.000 0.228 260 R C 2.018 178.323 176.300 0.008 0.000 1.110 260 R CA 1.570 57.641 56.100 -0.050 0.000 0.973 260 R CB -0.175 30.006 30.300 -0.199 0.000 0.869 260 R HN 0.599 nan 8.270 nan 0.000 0.440 261 D N 0.722 121.131 120.400 0.015 0.000 2.097 261 D HA -0.133 4.507 4.640 -0.000 0.000 0.195 261 D C 1.662 178.030 176.300 0.113 0.000 0.989 261 D CA 1.354 55.391 54.000 0.061 0.000 0.827 261 D CB 0.011 40.835 40.800 0.040 0.000 0.966 261 D HN 0.163 nan 8.370 nan 0.000 0.456 262 K N 0.223 120.676 120.400 0.089 0.000 2.097 262 K HA -0.092 4.227 4.320 -0.000 0.000 0.205 262 K C 2.109 178.828 176.600 0.197 0.000 1.050 262 K CA 0.315 56.687 56.287 0.142 0.000 0.938 262 K CB -0.165 32.317 32.500 -0.029 0.000 0.718 262 K HN 0.023 nan 8.250 nan 0.000 0.442 263 L N 0.972 122.279 121.223 0.140 0.000 2.012 263 L HA -0.115 4.225 4.340 -0.000 0.000 0.210 263 L C 2.140 179.180 176.870 0.284 0.000 1.073 263 L CA 2.157 57.114 54.840 0.195 0.000 0.748 263 L CB -0.941 41.163 42.059 0.075 0.000 0.891 263 L HN 0.195 nan 8.230 nan 0.000 0.431 264 G N -0.969 107.974 108.800 0.240 0.000 2.418 264 G HA2 -0.262 3.697 3.960 -0.000 0.000 0.217 264 G HA3 -0.262 3.697 3.960 -0.000 0.000 0.217 264 G C 1.696 176.960 174.900 0.607 0.000 1.158 264 G CA 0.907 46.252 45.100 0.410 0.000 0.771 264 G HN 0.420 nan 8.290 nan 0.000 0.545 265 K N -0.274 120.402 120.400 0.460 0.000 2.103 265 K HA 0.143 4.462 4.320 -0.000 0.000 0.204 265 K C 2.411 179.249 176.600 0.396 0.000 1.052 265 K CA 0.610 57.157 56.287 0.433 0.000 0.945 265 K CB -0.157 32.531 32.500 0.312 0.000 0.722 265 K HN 0.311 nan 8.250 nan 0.000 0.443 266 I N -0.175 120.621 120.570 0.376 0.000 2.202 266 I HA -0.244 3.925 4.170 -0.000 0.000 0.242 266 I C 1.805 178.057 176.117 0.225 0.000 1.091 266 I CA 1.298 62.761 61.300 0.270 0.000 1.368 266 I CB -0.145 38.004 38.000 0.248 0.000 1.058 266 I HN 0.042 nan 8.210 nan 0.000 0.410 267 F N -0.410 119.698 119.950 0.263 0.000 2.259 267 F HA -0.216 4.310 4.527 -0.000 0.000 0.298 267 F C 2.415 178.428 175.800 0.354 0.000 1.088 267 F CA 1.358 59.518 58.000 0.266 0.000 1.358 267 F CB -0.625 38.479 39.000 0.174 0.000 1.040 267 F HN 0.025 nan 8.300 nan 0.000 0.505 268 Y N 0.767 121.357 120.300 0.485 0.000 2.181 268 Y HA -0.222 4.327 4.550 -0.001 0.000 0.288 268 Y C 2.703 178.641 175.900 0.062 0.000 1.146 268 Y CA 1.789 59.989 58.100 0.165 0.000 1.164 268 Y CB -0.347 38.000 38.460 -0.189 0.000 0.982 268 Y HN -0.076 nan 8.280 nan 0.000 0.515 269 R N 0.144 120.751 120.500 0.179 0.000 2.075 269 R HA -0.127 4.213 4.340 -0.000 0.000 0.232 269 R C 2.386 178.668 176.300 -0.030 0.000 1.126 269 R CA 1.302 57.426 56.100 0.040 0.000 0.963 269 R CB -0.576 29.794 30.300 0.118 0.000 0.858 269 R HN 0.397 nan 8.270 nan 0.000 0.435 270 A N 1.160 124.010 122.820 0.050 0.000 1.883 270 A HA -0.188 4.131 4.320 -0.000 0.000 0.217 270 A C 2.059 179.643 177.584 -0.001 0.000 1.186 270 A CA 1.468 53.547 52.037 0.069 0.000 0.624 270 A CB -0.713 18.247 19.000 -0.067 0.000 0.822 270 A HN 0.407 nan 8.150 nan 0.000 0.444 271 L N 0.343 121.545 121.223 -0.034 0.000 2.046 271 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 271 L C 2.515 179.262 176.870 -0.205 0.000 1.077 271 L CA 2.888 57.679 54.840 -0.082 0.000 0.747 271 L CB -0.628 41.381 42.059 -0.083 0.000 0.896 271 L HN 0.551 nan 8.230 nan 0.000 0.432 272 T N -5.083 109.258 114.554 -0.355 0.000 3.044 272 T HA 0.065 4.415 4.350 -0.000 0.000 0.250 272 T C 1.603 176.128 174.700 -0.291 0.000 1.081 272 T CA 0.160 62.041 62.100 -0.365 0.000 1.040 272 T CB 0.166 68.694 68.868 -0.566 0.000 0.962 272 T HN 0.306 nan 8.240 nan 0.000 0.506 273 Q N -0.644 118.950 119.800 -0.343 0.000 2.477 273 Q HA 0.275 4.615 4.340 -0.000 0.000 0.252 273 Q C 0.685 176.362 176.000 -0.537 0.000 0.869 273 Q CA 0.741 56.214 55.803 -0.549 0.000 0.969 273 Q CB 0.424 28.625 28.738 -0.894 0.000 1.144 273 Q HN 0.642 nan 8.270 nan 0.000 0.577 274 Y N -0.530 119.724 120.300 -0.076 0.000 2.423 274 Y HA 0.324 4.874 4.550 -0.000 0.000 0.257 274 Y C 0.756 176.619 175.900 -0.062 0.000 1.087 274 Y CA -0.345 57.715 58.100 -0.067 0.000 1.258 274 Y CB 0.908 39.323 38.460 -0.076 0.000 1.237 274 Y HN -0.128 nan 8.280 nan 0.000 0.517 275 L N 1.228 122.490 121.223 0.066 0.000 2.395 275 L HA 0.399 4.739 4.340 -0.000 0.000 0.269 275 L C 0.659 177.536 176.870 0.010 0.000 1.133 275 L CA -0.259 54.602 54.840 0.035 0.000 0.812 275 L CB 1.155 43.229 42.059 0.025 0.000 1.125 275 L HN 0.143 nan 8.230 nan 0.000 0.452 276 T N -1.679 112.881 114.554 0.010 0.000 2.858 276 T HA 0.425 4.775 4.350 -0.000 0.000 0.285 276 T C -2.267 172.429 174.700 -0.006 0.000 1.052 276 T CA -1.804 60.295 62.100 -0.001 0.000 1.009 276 T CB 1.779 70.649 68.868 0.003 0.000 1.241 276 T HN 0.209 nan 8.240 nan 0.000 0.542 277 P HA -0.007 nan 4.420 nan 0.000 0.218 277 P C 1.142 178.436 177.300 -0.010 0.000 1.148 277 P CA 1.272 64.362 63.100 -0.016 0.000 0.822 277 P CB -0.107 31.586 31.700 -0.011 0.000 0.784 278 T N -5.512 109.041 114.554 -0.001 0.000 3.215 278 T HA 0.269 4.619 4.350 -0.000 0.000 0.271 278 T C 0.489 175.198 174.700 0.014 0.000 1.012 278 T CA -0.415 61.688 62.100 0.005 0.000 0.899 278 T CB -0.719 68.151 68.868 0.003 0.000 1.089 278 T HN -0.200 nan 8.240 nan 0.000 0.552 279 S N 3.752 119.464 115.700 0.021 0.000 2.558 279 S HA 0.297 4.766 4.470 -0.000 0.000 0.288 279 S C 0.636 175.275 174.600 0.066 0.000 1.318 279 S CA -0.459 57.761 58.200 0.034 0.000 1.056 279 S CB 0.198 63.422 63.200 0.039 0.000 0.853 279 S HN 0.894 nan 8.310 nan 0.000 0.505 280 N N 0.534 119.274 118.700 0.067 0.000 2.989 280 N HA 0.419 5.159 4.740 -0.000 0.000 0.338 280 N C 0.271 175.921 175.510 0.234 0.000 1.369 280 N CA -0.868 52.251 53.050 0.116 0.000 0.794 280 N CB -0.341 38.166 38.487 0.034 0.000 1.359 280 N HN 0.287 nan 8.380 nan 0.000 0.609 281 F N -0.483 119.470 119.950 0.005 0.000 2.171 281 F HA -0.004 4.522 4.527 -0.001 0.000 0.300 281 F C 2.678 178.392 175.800 -0.143 0.000 1.090 281 F CA 0.899 58.885 58.000 -0.023 0.000 1.293 281 F CB -1.156 37.831 39.000 -0.021 0.000 1.013 281 F HN 0.578 nan 8.300 nan 0.000 0.486 282 S N -0.474 115.242 115.700 0.027 0.000 2.383 282 S HA -0.196 4.274 4.470 -0.000 0.000 0.227 282 S C 1.894 176.412 174.600 -0.137 0.000 1.026 282 S CA 1.239 59.372 58.200 -0.111 0.000 0.981 282 S CB -0.172 62.969 63.200 -0.097 0.000 0.818 282 S HN 0.488 nan 8.310 nan 0.000 0.472 283 Q N 0.008 119.764 119.800 -0.072 0.000 2.230 283 Q HA 0.043 4.383 4.340 -0.000 0.000 0.202 283 Q C 2.063 177.989 176.000 -0.122 0.000 0.963 283 Q CA 0.927 56.676 55.803 -0.090 0.000 0.866 283 Q CB -0.215 28.500 28.738 -0.038 0.000 0.931 283 Q HN 0.471 nan 8.270 nan 0.000 0.452 284 L N 1.065 122.229 121.223 -0.098 0.000 2.046 284 L HA -0.173 4.166 4.340 -0.000 0.000 0.208 284 L C 2.316 178.952 176.870 -0.389 0.000 1.077 284 L CA 1.783 56.540 54.840 -0.138 0.000 0.747 284 L CB -0.405 41.650 42.059 -0.007 0.000 0.896 284 L HN 0.058 nan 8.230 nan 0.000 0.432 285 R N -0.364 119.735 120.500 -0.668 0.000 2.083 285 R HA -0.181 4.159 4.340 -0.000 0.000 0.237 285 R C 2.126 178.087 176.300 -0.566 0.000 1.137 285 R CA 1.604 57.033 56.100 -1.118 0.000 0.951 285 R CB -0.477 29.202 30.300 -1.035 0.000 0.851 285 R HN 0.498 nan 8.270 nan 0.000 0.434 286 A N 0.687 123.285 122.820 -0.370 0.000 1.933 286 A HA -0.079 4.240 4.320 -0.000 0.000 0.218 286 A C 2.363 179.768 177.584 -0.297 0.000 1.175 286 A CA 1.643 53.513 52.037 -0.278 0.000 0.628 286 A CB -0.706 18.165 19.000 -0.215 0.000 0.814 286 A HN 0.572 nan 8.150 nan 0.000 0.444 287 A N -0.246 122.410 122.820 -0.274 0.000 1.930 287 A HA 0.195 4.514 4.320 -0.000 0.000 0.217 287 A C 2.456 179.901 177.584 -0.232 0.000 1.175 287 A CA 1.957 53.840 52.037 -0.255 0.000 0.627 287 A CB -0.859 18.089 19.000 -0.087 0.000 0.815 287 A HN 1.008 nan 8.150 nan 0.000 0.443 288 A N -0.772 121.889 122.820 -0.265 0.000 1.929 288 A HA 0.106 4.426 4.320 -0.000 0.000 0.216 288 A C 2.183 179.685 177.584 -0.136 0.000 1.176 288 A CA 1.516 53.409 52.037 -0.240 0.000 0.628 288 A CB -0.683 18.161 19.000 -0.260 0.000 0.816 288 A HN 0.328 nan 8.150 nan 0.000 0.444 289 V N -0.141 119.673 119.914 -0.166 0.000 2.358 289 V HA -0.245 3.875 4.120 -0.000 0.000 0.246 289 V C 2.732 178.755 176.094 -0.119 0.000 1.047 289 V CA 2.286 64.522 62.300 -0.106 0.000 1.035 289 V CB -0.605 31.145 31.823 -0.121 0.000 0.658 289 V HN 0.707 nan 8.190 nan 0.000 0.452 290 Q N 0.531 120.199 119.800 -0.220 0.000 2.084 290 Q HA -0.156 4.184 4.340 -0.000 0.000 0.202 290 Q C 2.289 178.209 176.000 -0.134 0.000 0.978 290 Q CA 2.326 57.966 55.803 -0.271 0.000 0.844 290 Q CB -0.447 27.928 28.738 -0.605 0.000 0.898 290 Q HN 0.622 nan 8.270 nan 0.000 0.426 291 S N 0.327 115.994 115.700 -0.054 0.000 2.353 291 S HA -0.172 4.298 4.470 -0.000 0.000 0.222 291 S C 1.988 176.625 174.600 0.062 0.000 1.035 291 S CA 1.171 59.434 58.200 0.104 0.000 1.025 291 S CB -0.788 62.480 63.200 0.114 0.000 0.902 291 S HN 0.614 nan 8.310 nan 0.000 0.440 292 A N 1.360 124.226 122.820 0.077 0.000 1.933 292 A HA -0.116 4.203 4.320 -0.000 0.000 0.218 292 A C 2.335 179.999 177.584 0.132 0.000 1.175 292 A CA 2.044 54.195 52.037 0.190 0.000 0.628 292 A CB -1.382 17.732 19.000 0.189 0.000 0.814 292 A HN 0.478 nan 8.150 nan 0.000 0.444 293 T N 0.440 115.025 114.554 0.052 0.000 2.652 293 T HA -0.152 4.198 4.350 -0.000 0.000 0.267 293 T C 1.544 176.244 174.700 -0.001 0.000 1.039 293 T CA 1.649 63.764 62.100 0.026 0.000 1.153 293 T CB -0.502 68.358 68.868 -0.014 0.000 0.863 293 T HN 0.499 nan 8.240 nan 0.000 0.428 294 D N 1.133 121.529 120.400 -0.007 0.000 2.116 294 D HA -0.060 4.580 4.640 -0.000 0.000 0.193 294 D C 2.089 178.328 176.300 -0.101 0.000 0.998 294 D CA 0.987 54.976 54.000 -0.018 0.000 0.836 294 D CB -0.409 40.412 40.800 0.036 0.000 0.951 294 D HN 0.334 nan 8.370 nan 0.000 0.449 295 L N -1.322 119.770 121.223 -0.219 0.000 2.162 295 L HA -0.081 4.259 4.340 -0.000 0.000 0.205 295 L C 1.458 177.933 176.870 -0.659 0.000 1.086 295 L CA 0.806 55.326 54.840 -0.534 0.000 0.778 295 L CB -0.071 41.437 42.059 -0.918 0.000 0.928 295 L HN 0.053 nan 8.230 nan 0.000 0.446 296 Y N -0.706 119.611 120.300 0.029 0.000 2.471 296 Y HA 0.494 5.044 4.550 -0.001 0.000 0.249 296 Y C 0.996 176.905 175.900 0.014 0.000 1.116 296 Y CA -0.208 57.904 58.100 0.021 0.000 1.240 296 Y CB 0.562 39.035 38.460 0.022 0.000 1.251 296 Y HN 0.059 nan 8.280 nan 0.000 0.527 297 G N 0.377 109.231 108.800 0.090 0.000 2.788 297 G HA2 -0.165 3.794 3.960 -0.000 0.000 0.686 297 G HA3 -0.165 3.794 3.960 -0.000 0.000 0.686 297 G C 0.619 175.557 174.900 0.063 0.000 1.147 297 G CA -0.196 44.942 45.100 0.063 0.000 0.755 297 G HN 0.356 nan 8.290 nan 0.000 0.634 298 S N -0.751 114.969 115.700 0.033 0.000 2.474 298 S HA 0.005 4.475 4.470 -0.000 0.000 0.235 298 S C 1.869 176.484 174.600 0.025 0.000 0.997 298 S CA 2.074 60.288 58.200 0.023 0.000 0.949 298 S CB -0.098 63.106 63.200 0.005 0.000 0.766 298 S HN 2.177 nan 8.310 nan 0.000 0.517 299 T N -0.115 114.456 114.554 0.029 0.000 3.174 299 T HA 0.348 4.698 4.350 -0.000 0.000 0.269 299 T C 0.502 175.220 174.700 0.029 0.000 1.017 299 T CA -0.079 62.035 62.100 0.023 0.000 0.899 299 T CB -0.225 68.653 68.868 0.017 0.000 1.077 299 T HN 0.433 nan 8.240 nan 0.000 0.552 300 S N 0.753 116.481 115.700 0.047 0.000 2.600 300 S HA 0.189 4.659 4.470 -0.000 0.000 0.265 300 S C 1.315 175.923 174.600 0.015 0.000 1.325 300 S CA -0.457 57.769 58.200 0.044 0.000 1.002 300 S CB 1.367 64.627 63.200 0.100 0.000 0.921 300 S HN 0.254 nan 8.310 nan 0.000 0.554 301 Q N 0.716 120.508 119.800 -0.014 0.000 2.170 301 Q HA -0.125 4.215 4.340 -0.000 0.000 0.203 301 Q C 1.591 177.563 176.000 -0.047 0.000 0.976 301 Q CA 2.019 57.802 55.803 -0.032 0.000 0.858 301 Q CB -0.539 28.169 28.738 -0.050 0.000 0.907 301 Q HN 0.865 nan 8.270 nan 0.000 0.433 302 E N -0.754 119.397 120.200 -0.083 0.000 2.038 302 E HA -0.148 4.202 4.350 -0.000 0.000 0.195 302 E C 1.978 178.583 176.600 0.010 0.000 1.000 302 E CA 1.591 57.930 56.400 -0.103 0.000 0.803 302 E CB -0.396 29.138 29.700 -0.276 0.000 0.750 302 E HN 0.193 nan 8.360 nan 0.000 0.448 303 V N 0.945 120.891 119.914 0.053 0.000 2.287 303 V HA -0.303 3.817 4.120 -0.000 0.000 0.248 303 V C 2.210 178.327 176.094 0.038 0.000 1.053 303 V CA 1.919 64.253 62.300 0.058 0.000 1.027 303 V CB -0.869 30.987 31.823 0.056 0.000 0.646 303 V HN 0.383 nan 8.190 nan 0.000 0.447 304 A N -0.570 122.263 122.820 0.022 0.000 1.933 304 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 304 A C 2.457 180.054 177.584 0.021 0.000 1.175 304 A CA 2.242 54.289 52.037 0.018 0.000 0.628 304 A CB -0.620 18.384 19.000 0.007 0.000 0.814 304 A HN 0.525 nan 8.150 nan 0.000 0.444 305 S N -0.523 115.182 115.700 0.008 0.000 2.402 305 S HA -0.088 4.381 4.470 -0.000 0.000 0.229 305 S C 1.834 176.455 174.600 0.034 0.000 1.021 305 S CA 1.223 59.424 58.200 0.001 0.000 0.974 305 S CB -0.326 62.854 63.200 -0.034 0.000 0.800 305 S HN 0.348 nan 8.310 nan 0.000 0.484 306 V N 1.909 121.866 119.914 0.072 0.000 2.343 306 V HA -0.186 3.934 4.120 -0.000 0.000 0.247 306 V C 2.272 178.503 176.094 0.229 0.000 1.051 306 V CA 1.624 64.020 62.300 0.159 0.000 1.036 306 V CB -0.505 31.420 31.823 0.170 0.000 0.654 306 V HN 0.408 nan 8.190 nan 0.000 0.451 307 K N -0.642 119.840 120.400 0.137 0.000 2.026 307 K HA -0.183 4.137 4.320 -0.000 0.000 0.208 307 K C 2.393 179.071 176.600 0.129 0.000 1.048 307 K CA 1.303 57.667 56.287 0.128 0.000 0.929 307 K CB -0.235 32.301 32.500 0.060 0.000 0.713 307 K HN 0.368 nan 8.250 nan 0.000 0.439 308 Q N 0.199 120.048 119.800 0.082 0.000 2.061 308 Q HA -0.164 4.176 4.340 -0.000 0.000 0.204 308 Q C 2.242 178.285 176.000 0.071 0.000 0.984 308 Q CA 1.769 57.612 55.803 0.067 0.000 0.846 308 Q CB -0.413 28.347 28.738 0.037 0.000 0.902 308 Q HN 0.343 nan 8.270 nan 0.000 0.421 309 A N 0.284 123.124 122.820 0.033 0.000 1.865 309 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 309 A C 1.959 179.505 177.584 -0.063 0.000 1.191 309 A CA 1.546 53.549 52.037 -0.056 0.000 0.623 309 A CB -0.952 17.947 19.000 -0.169 0.000 0.826 309 A HN 0.297 nan 8.150 nan 0.000 0.444 310 F N 0.422 120.383 119.950 0.019 0.000 2.186 310 F HA -0.133 4.394 4.527 -0.001 0.000 0.299 310 F C 2.123 177.924 175.800 0.001 0.000 1.090 310 F CA 1.604 59.601 58.000 -0.004 0.000 1.307 310 F CB -0.371 38.611 39.000 -0.029 0.000 1.019 310 F HN 0.198 nan 8.300 nan 0.000 0.489 311 D N 0.094 120.604 120.400 0.183 0.000 2.117 311 D HA -0.164 4.476 4.640 -0.000 0.000 0.197 311 D C 2.361 178.748 176.300 0.144 0.000 0.987 311 D CA 1.430 55.506 54.000 0.127 0.000 0.829 311 D CB -0.622 40.240 40.800 0.103 0.000 0.961 311 D HN 0.219 nan 8.370 nan 0.000 0.460 312 A N 0.499 123.418 122.820 0.165 0.000 1.978 312 A HA -0.140 4.180 4.320 -0.000 0.000 0.220 312 A C 2.171 179.972 177.584 0.362 0.000 1.170 312 A CA 1.833 54.030 52.037 0.265 0.000 0.636 312 A CB -0.486 18.680 19.000 0.277 0.000 0.810 312 A HN 0.262 nan 8.150 nan 0.000 0.448 313 V N -4.117 115.915 119.914 0.197 0.000 3.514 313 V HA 0.558 4.678 4.120 -0.000 0.000 0.301 313 V C 1.177 177.086 176.094 -0.307 0.000 1.346 313 V CA 0.591 62.944 62.300 0.089 0.000 1.156 313 V CB -0.814 31.052 31.823 0.071 0.000 1.029 313 V HN 1.507 nan 8.190 nan 0.000 0.428 314 G N 0.059 108.740 108.800 -0.198 0.000 2.136 314 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.242 314 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.242 314 G C -0.005 174.824 174.900 -0.119 0.000 0.989 314 G CA 0.056 45.011 45.100 -0.241 0.000 0.682 314 G HN 0.867 nan 8.290 nan 0.000 0.522 315 V N 0.687 120.568 119.914 -0.055 0.000 2.348 315 V HA 0.556 4.675 4.120 -0.000 0.000 0.270 315 V C 0.576 176.618 176.094 -0.087 0.000 1.037 315 V CA -0.227 61.994 62.300 -0.132 0.000 0.872 315 V CB 1.319 33.182 31.823 0.068 0.000 1.002 315 V HN 0.331 nan 8.190 nan 0.000 0.464 316 K N 0.000 120.314 120.400 -0.143 0.000 2.780 316 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 316 K CA 0.000 56.228 56.287 -0.098 0.000 0.838 316 K CB 0.000 32.467 32.500 -0.055 0.000 1.064 316 K HN 0.000 nan 8.250 nan 0.000 0.543