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 8tli_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 0.000 176.115 176.117 -0.004 0.000 1.063 1 I CA 0.000 61.252 61.300 -0.080 0.000 1.566 1 I CB 0.000 37.837 38.000 -0.272 0.000 1.214 2 T N 4.917 119.463 114.554 -0.015 0.000 2.762 2 T HA 0.729 5.079 4.350 -0.000 0.000 0.303 2 T C 0.338 175.046 174.700 0.013 0.000 0.977 2 T CA -0.084 62.022 62.100 0.010 0.000 0.961 2 T CB 1.091 69.964 68.868 0.009 0.000 0.944 2 T HN 0.948 nan 8.240 nan 0.000 0.481 3 G N 2.189 111.011 108.800 0.036 0.000 2.664 3 G HA2 0.525 4.485 3.960 -0.000 0.000 0.303 3 G HA3 0.525 4.485 3.960 -0.000 0.000 0.303 3 G C -1.105 173.845 174.900 0.084 0.000 1.243 3 G CA -0.584 44.548 45.100 0.054 0.000 0.826 3 G HN 0.431 nan 8.290 nan 0.000 0.498 4 T N 1.412 116.045 114.554 0.131 0.000 2.795 4 T HA 0.585 4.935 4.350 -0.000 0.000 0.282 4 T C 0.258 175.045 174.700 0.145 0.000 0.980 4 T CA -0.086 62.094 62.100 0.134 0.000 1.012 4 T CB 1.272 70.238 68.868 0.165 0.000 0.936 4 T HN 0.459 nan 8.240 nan 0.000 0.457 5 S N 2.520 118.282 115.700 0.103 0.000 2.564 5 S HA 0.496 4.965 4.470 -0.000 0.000 0.278 5 S C 0.537 175.210 174.600 0.121 0.000 1.333 5 S CA -0.376 57.884 58.200 0.100 0.000 1.048 5 S CB 0.938 64.172 63.200 0.056 0.000 0.900 5 S HN 0.796 nan 8.310 nan 0.000 0.505 6 T N 1.326 115.969 114.554 0.149 0.000 2.681 6 T HA 0.580 4.930 4.350 -0.000 0.000 0.296 6 T C -1.672 173.103 174.700 0.125 0.000 1.157 6 T CA -0.488 61.702 62.100 0.150 0.000 1.025 6 T CB 0.986 69.993 68.868 0.232 0.000 1.441 6 T HN 0.298 nan 8.240 nan 0.000 0.504 7 V N 1.445 121.419 119.914 0.100 0.000 2.540 7 V HA 0.794 4.913 4.120 -0.000 0.000 0.302 7 V C 0.748 176.876 176.094 0.056 0.000 1.035 7 V CA -0.301 62.041 62.300 0.069 0.000 0.873 7 V CB 1.296 33.147 31.823 0.047 0.000 0.992 7 V HN 1.071 nan 8.190 nan 0.000 0.428 8 G N 2.103 110.937 108.800 0.057 0.000 2.667 8 G HA2 0.756 4.716 3.960 -0.000 0.000 0.310 8 G HA3 0.756 4.716 3.960 -0.000 0.000 0.310 8 G C -1.358 173.554 174.900 0.021 0.000 1.259 8 G CA -0.730 44.409 45.100 0.065 0.000 1.019 8 G HN 0.779 nan 8.290 nan 0.000 0.496 9 V N -1.096 118.824 119.914 0.010 0.000 3.049 9 V HA 0.975 5.094 4.120 -0.000 0.000 0.309 9 V C 0.092 175.960 176.094 -0.377 0.000 1.148 9 V CA 0.594 62.827 62.300 -0.112 0.000 0.990 9 V CB 1.818 33.632 31.823 -0.015 0.000 1.039 9 V HN 1.722 nan 8.190 nan 0.000 0.430 10 G N 4.484 112.968 108.800 -0.527 0.000 2.554 10 G HA2 0.575 4.535 3.960 -0.000 0.000 0.306 10 G HA3 0.575 4.535 3.960 -0.000 0.000 0.306 10 G C -1.795 172.863 174.900 -0.403 0.000 1.320 10 G CA -0.956 43.658 45.100 -0.810 0.000 0.800 10 G HN 0.748 nan 8.290 nan 0.000 0.481 11 R N -0.642 119.723 120.500 -0.225 0.000 2.670 11 R HA 0.606 4.945 4.340 -0.000 0.000 0.289 11 R C 0.373 176.608 176.300 -0.108 0.000 0.965 11 R CA -0.393 55.684 56.100 -0.038 0.000 0.899 11 R CB 2.120 32.525 30.300 0.175 0.000 1.173 11 R HN 0.740 nan 8.270 nan 0.000 0.456 12 G N 0.263 108.984 108.800 -0.132 0.000 2.543 12 G HA2 0.206 4.166 3.960 -0.000 0.000 0.290 12 G HA3 0.206 4.166 3.960 -0.000 0.000 0.290 12 G C 1.015 175.879 174.900 -0.059 0.000 1.310 12 G CA -0.608 44.402 45.100 -0.149 0.000 1.025 12 G HN 0.322 nan 8.290 nan 0.000 0.502 13 V N -0.045 119.840 119.914 -0.048 0.000 2.332 13 V HA -0.144 3.975 4.120 -0.000 0.000 0.248 13 V C 2.460 178.568 176.094 0.024 0.000 1.055 13 V CA 1.473 63.772 62.300 -0.000 0.000 1.038 13 V CB -0.588 31.243 31.823 0.013 0.000 0.651 13 V HN 0.460 nan 8.190 nan 0.000 0.450 14 L N 0.131 121.368 121.223 0.023 0.000 2.627 14 L HA 0.332 4.672 4.340 -0.000 0.000 0.232 14 L C 1.696 178.579 176.870 0.020 0.000 1.150 14 L CA 0.751 55.608 54.840 0.027 0.000 0.917 14 L CB -0.539 41.539 42.059 0.031 0.000 1.104 14 L HN 0.538 nan 8.230 nan 0.000 0.445 15 G N 0.263 109.075 108.800 0.019 0.000 2.176 15 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.253 15 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.253 15 G C 0.011 174.923 174.900 0.021 0.000 0.979 15 G CA 0.244 45.362 45.100 0.030 0.000 0.641 15 G HN 0.536 nan 8.290 nan 0.000 0.530 16 D N 0.330 120.726 120.400 -0.008 0.000 2.304 16 D HA 0.430 5.070 4.640 -0.000 0.000 0.247 16 D C 0.231 176.505 176.300 -0.044 0.000 1.089 16 D CA -0.311 53.674 54.000 -0.025 0.000 0.910 16 D CB 1.089 41.861 40.800 -0.047 0.000 1.199 16 D HN 0.405 nan 8.370 nan 0.000 0.426 17 Q N 0.612 120.400 119.800 -0.021 0.000 2.267 17 Q HA 0.285 4.625 4.340 -0.000 0.000 0.255 17 Q C -0.515 175.421 176.000 -0.107 0.000 0.923 17 Q CA -0.598 55.206 55.803 0.001 0.000 0.925 17 Q CB 0.734 29.525 28.738 0.088 0.000 1.195 17 Q HN 0.539 nan 8.270 nan 0.000 0.417 18 K N 2.208 122.503 120.400 -0.175 0.000 2.556 18 K HA 0.419 4.739 4.320 -0.000 0.000 0.274 18 K C -1.227 175.267 176.600 -0.175 0.000 0.966 18 K CA -0.958 55.173 56.287 -0.261 0.000 0.865 18 K CB 1.060 33.174 32.500 -0.644 0.000 1.444 18 K HN 0.455 nan 8.250 nan 0.000 0.433 19 N N 1.785 120.444 118.700 -0.068 0.000 2.524 19 N HA 0.403 5.143 4.740 -0.000 0.000 0.283 19 N C -0.117 175.429 175.510 0.060 0.000 1.142 19 N CA -0.371 52.678 53.050 -0.001 0.000 0.984 19 N CB 0.994 39.508 38.487 0.045 0.000 1.155 19 N HN 0.581 nan 8.380 nan 0.000 0.467 20 I N -1.573 119.004 120.570 0.012 0.000 2.769 20 I HA 0.448 4.618 4.170 -0.000 0.000 0.298 20 I C -0.782 175.358 176.117 0.038 0.000 1.128 20 I CA -0.903 60.422 61.300 0.041 0.000 1.031 20 I CB 1.466 39.435 38.000 -0.051 0.000 1.235 20 I HN 0.260 nan 8.210 nan 0.000 0.423 21 N N 3.113 121.853 118.700 0.067 0.000 2.430 21 N HA 0.523 5.263 4.740 -0.000 0.000 0.265 21 N C -0.154 175.430 175.510 0.123 0.000 1.100 21 N CA 0.009 53.097 53.050 0.064 0.000 0.961 21 N CB 1.187 39.675 38.487 0.002 0.000 1.075 21 N HN 0.830 nan 8.380 nan 0.000 0.478 22 T N -1.354 113.271 114.554 0.119 0.000 2.864 22 T HA 0.605 4.955 4.350 -0.000 0.000 0.289 22 T C -0.424 174.402 174.700 0.209 0.000 1.082 22 T CA -0.794 61.404 62.100 0.164 0.000 1.009 22 T CB 1.808 70.827 68.868 0.251 0.000 1.234 22 T HN 0.156 nan 8.240 nan 0.000 0.526 23 T N 1.335 116.051 114.554 0.269 0.000 2.881 23 T HA 0.484 4.833 4.350 -0.000 0.000 0.290 23 T C -1.905 172.977 174.700 0.303 0.000 1.000 23 T CA -0.482 61.766 62.100 0.246 0.000 0.978 23 T CB 1.020 69.997 68.868 0.182 0.000 0.997 23 T HN 0.635 nan 8.240 nan 0.000 0.443 24 Y N 2.103 122.453 120.300 0.083 0.000 2.342 24 Y HA 0.617 5.167 4.550 -0.000 0.000 0.334 24 Y C 0.133 176.015 175.900 -0.029 0.000 1.067 24 Y CA -0.561 57.457 58.100 -0.137 0.000 1.128 24 Y CB 1.384 39.668 38.460 -0.294 0.000 1.200 24 Y HN 0.582 nan 8.280 nan 0.000 0.464 25 S N 4.418 119.623 115.700 -0.826 0.000 2.769 25 S HA 0.306 4.776 4.470 -0.000 0.000 0.150 25 S C -0.025 174.231 174.600 -0.574 0.000 1.034 25 S CA 0.271 58.134 58.200 -0.563 0.000 1.096 25 S CB -0.633 62.519 63.200 -0.079 0.000 1.567 25 S HN 1.053 nan 8.310 nan 0.000 0.435 26 T N 1.380 115.321 114.554 -1.023 0.000 13.029 26 T HA -0.259 4.091 4.350 -0.000 0.000 0.417 26 T C 0.049 174.398 174.700 -0.584 0.000 1.457 26 T CA 2.036 63.789 62.100 -0.578 0.000 2.388 26 T CB -1.471 67.256 68.868 -0.235 0.000 2.799 26 T HN 0.662 nan 8.240 nan 0.000 0.661 27 Y N -0.262 119.758 120.300 -0.466 0.000 2.568 27 Y HA 0.619 5.169 4.550 -0.000 0.000 0.327 27 Y C -0.206 175.389 175.900 -0.509 0.000 1.163 27 Y CA -1.161 56.698 58.100 -0.402 0.000 1.219 27 Y CB 0.862 39.017 38.460 -0.508 0.000 1.308 27 Y HN 0.203 nan 8.280 nan 0.000 0.503 28 Y N 0.810 121.111 120.300 0.002 0.000 2.353 28 Y HA 0.329 4.878 4.550 -0.000 0.000 0.340 28 Y C -1.037 174.836 175.900 -0.044 0.000 0.972 28 Y CA -1.030 57.126 58.100 0.093 0.000 1.157 28 Y CB 0.062 38.663 38.460 0.235 0.000 1.157 28 Y HN 0.360 nan 8.280 nan 0.000 0.495 29 Y N 2.618 123.107 120.300 0.315 0.000 2.310 29 Y HA 0.331 4.881 4.550 -0.001 0.000 0.326 29 Y C 0.186 176.158 175.900 0.120 0.000 1.151 29 Y CA -1.023 57.206 58.100 0.215 0.000 1.195 29 Y CB 0.873 39.401 38.460 0.112 0.000 1.210 29 Y HN 0.423 nan 8.280 nan 0.000 0.483 30 L N 4.014 125.333 121.223 0.160 0.000 2.415 30 L HA 0.171 4.511 4.340 -0.000 0.000 0.269 30 L C -0.220 176.579 176.870 -0.120 0.000 1.244 30 L CA 0.348 54.987 54.840 -0.335 0.000 1.113 30 L CB -0.379 41.280 42.059 -0.667 0.000 1.352 30 L HN 0.587 nan 8.230 nan 0.000 0.433 31 Q N 2.105 121.906 119.800 0.002 0.000 2.295 31 Q HA 0.190 4.530 4.340 -0.000 0.000 0.259 31 Q C -1.546 174.415 176.000 -0.065 0.000 0.966 31 Q CA -0.651 55.086 55.803 -0.109 0.000 0.763 31 Q CB 2.173 30.860 28.738 -0.085 0.000 1.283 31 Q HN 0.322 nan 8.270 nan 0.000 0.445 32 D N 2.909 123.208 120.400 -0.168 0.000 2.392 32 D HA 0.222 4.862 4.640 -0.000 0.000 0.228 32 D C -0.354 175.789 176.300 -0.261 0.000 1.074 32 D CA -0.271 53.628 54.000 -0.168 0.000 0.838 32 D CB 0.946 41.581 40.800 -0.275 0.000 1.067 32 D HN 0.647 nan 8.370 nan 0.000 0.511 33 N N 1.131 119.732 118.700 -0.165 0.000 2.336 33 N HA -0.024 4.716 4.740 -0.000 0.000 0.189 33 N C 1.182 176.621 175.510 -0.118 0.000 1.113 33 N CA 0.286 53.254 53.050 -0.137 0.000 0.858 33 N CB 0.568 39.016 38.487 -0.065 0.000 0.970 33 N HN 0.429 nan 8.380 nan 0.000 0.471 34 T N -1.950 112.523 114.554 -0.135 0.000 3.129 34 T HA 0.187 4.537 4.350 -0.000 0.000 0.251 34 T C 0.538 175.127 174.700 -0.185 0.000 1.117 34 T CA -0.066 61.963 62.100 -0.118 0.000 1.034 34 T CB 0.079 68.893 68.868 -0.090 0.000 0.968 34 T HN 0.001 nan 8.240 nan 0.000 0.526 35 R N 0.637 120.953 120.500 -0.307 0.000 2.473 35 R HA 0.544 4.884 4.340 -0.000 0.000 0.303 35 R C 1.088 177.095 176.300 -0.487 0.000 1.002 35 R CA -0.274 55.480 56.100 -0.576 0.000 0.884 35 R CB 1.480 31.141 30.300 -1.066 0.000 1.173 35 R HN 0.280 nan 8.270 nan 0.000 0.464 36 G N 2.810 111.459 108.800 -0.252 0.000 2.672 36 G HA2 -0.374 3.585 3.960 -0.000 0.000 0.324 36 G HA3 -0.374 3.585 3.960 -0.000 0.000 0.324 36 G C 0.204 175.072 174.900 -0.052 0.000 1.286 36 G CA 0.673 45.739 45.100 -0.057 0.000 1.004 36 G HN 0.664 nan 8.290 nan 0.000 0.548 37 D N 3.080 123.475 120.400 -0.009 0.000 2.319 37 D HA 0.441 5.081 4.640 -0.000 0.000 0.230 37 D C 1.172 177.531 176.300 0.098 0.000 1.094 37 D CA 1.643 55.673 54.000 0.051 0.000 0.856 37 D CB -0.161 40.691 40.800 0.086 0.000 0.915 37 D HN 1.561 nan 8.370 nan 0.000 0.517 38 G N 0.550 109.318 108.800 -0.054 0.000 2.525 38 G HA2 -0.074 3.885 3.960 -0.000 0.000 0.685 38 G HA3 -0.074 3.885 3.960 -0.000 0.000 0.685 38 G C -1.039 173.718 174.900 -0.239 0.000 1.285 38 G CA -1.006 43.949 45.100 -0.242 0.000 0.849 38 G HN 0.109 nan 8.290 nan 0.000 0.653 39 I N 0.701 120.992 120.570 -0.465 0.000 2.418 39 I HA 0.558 4.728 4.170 -0.000 0.000 0.287 39 I C -0.779 175.170 176.117 -0.280 0.000 1.008 39 I CA -0.632 60.517 61.300 -0.252 0.000 1.104 39 I CB 1.517 39.327 38.000 -0.316 0.000 1.264 39 I HN 0.322 nan 8.210 nan 0.000 0.438 40 F N 3.377 123.429 119.950 0.170 0.000 2.477 40 F HA 0.457 4.984 4.527 -0.000 0.000 0.335 40 F C 0.247 176.144 175.800 0.161 0.000 1.130 40 F CA -0.638 57.448 58.000 0.142 0.000 0.948 40 F CB 2.150 41.218 39.000 0.113 0.000 1.154 40 F HN 0.221 nan 8.300 nan 0.000 0.439 41 T N 2.979 117.659 114.554 0.209 0.000 2.797 41 T HA 0.522 4.872 4.350 -0.000 0.000 0.279 41 T C -1.079 173.701 174.700 0.132 0.000 0.991 41 T CA -0.564 61.658 62.100 0.203 0.000 0.979 41 T CB 0.648 69.578 68.868 0.103 0.000 0.943 41 T HN 0.276 nan 8.240 nan 0.000 0.444 42 Y N 0.924 121.405 120.300 0.302 0.000 2.549 42 Y HA 0.500 5.050 4.550 -0.000 0.000 0.339 42 Y C 0.173 176.319 175.900 0.409 0.000 1.053 42 Y CA -1.178 57.115 58.100 0.322 0.000 1.105 42 Y CB 1.368 39.947 38.460 0.198 0.000 1.258 42 Y HN 0.471 nan 8.280 nan 0.000 0.478 43 D N 0.634 121.336 120.400 0.504 0.000 2.349 43 D HA 0.414 5.054 4.640 -0.000 0.000 0.232 43 D C 0.110 176.569 176.300 0.265 0.000 1.071 43 D CA -0.221 54.027 54.000 0.413 0.000 0.832 43 D CB 1.755 42.560 40.800 0.008 0.000 1.086 43 D HN 0.666 nan 8.370 nan 0.000 0.504 44 A N 3.905 126.887 122.820 0.269 0.000 2.208 44 A HA 0.053 4.372 4.320 -0.000 0.000 0.209 44 A C 0.903 178.558 177.584 0.119 0.000 1.161 44 A CA 0.241 52.397 52.037 0.197 0.000 0.782 44 A CB -0.360 18.794 19.000 0.258 0.000 0.816 44 A HN 0.761 nan 8.150 nan 0.000 0.477 45 K N -2.404 118.034 120.400 0.064 0.000 3.125 45 K HA -0.258 4.061 4.320 -0.000 0.000 0.268 45 K C -0.576 175.953 176.600 -0.118 0.000 1.078 45 K CA 0.631 56.848 56.287 -0.116 0.000 0.775 45 K CB -2.261 30.208 32.500 -0.052 0.000 1.253 45 K HN 0.602 nan 8.250 nan 0.000 0.486 46 Y N -3.235 117.158 120.300 0.155 0.000 4.668 46 Y HA -0.358 4.191 4.550 -0.001 0.000 0.234 46 Y C 0.811 176.709 175.900 -0.004 0.000 1.056 46 Y CA 1.101 59.250 58.100 0.081 0.000 2.025 46 Y CB -1.695 36.801 38.460 0.059 0.000 1.613 46 Y HN 0.299 nan 8.280 nan 0.000 0.653 47 R N -0.396 120.155 120.500 0.083 0.000 2.867 47 R HA 0.683 5.023 4.340 -0.000 0.000 0.227 47 R C 1.408 177.613 176.300 -0.158 0.000 1.372 47 R CA 0.257 56.347 56.100 -0.015 0.000 1.083 47 R CB 0.152 30.463 30.300 0.018 0.000 1.596 47 R HN 0.177 nan 8.270 nan 0.000 0.522 48 T N -3.500 110.967 114.554 -0.145 0.000 3.044 48 T HA 0.027 4.377 4.350 -0.000 0.000 0.260 48 T C 0.625 175.381 174.700 0.093 0.000 1.019 48 T CA -0.286 61.741 62.100 -0.122 0.000 0.921 48 T CB -0.125 68.642 68.868 -0.168 0.000 1.053 48 T HN 0.615 nan 8.240 nan 0.000 0.533 49 T N 1.979 116.561 114.554 0.047 0.000 2.814 49 T HA 0.613 4.962 4.350 -0.000 0.000 0.297 49 T C -0.159 174.576 174.700 0.058 0.000 0.956 49 T CA -0.699 61.428 62.100 0.044 0.000 1.123 49 T CB 0.473 69.353 68.868 0.019 0.000 0.902 49 T HN 0.289 nan 8.240 nan 0.000 0.528 50 L N 4.974 126.213 121.223 0.027 0.000 2.334 50 L HA 0.435 4.775 4.340 -0.000 0.000 0.276 50 L C -1.010 175.800 176.870 -0.100 0.000 1.014 50 L CA -2.207 52.614 54.840 -0.032 0.000 0.815 50 L CB 2.090 44.113 42.059 -0.061 0.000 1.268 50 L HN 0.558 nan 8.230 nan 0.000 0.428 51 P HA 0.210 nan 4.420 nan 0.000 0.245 51 P C 0.545 177.794 177.300 -0.085 0.000 1.203 51 P CA 0.444 63.376 63.100 -0.280 0.000 0.792 51 P CB 0.792 32.017 31.700 -0.793 0.000 0.997 52 G N 0.681 109.488 108.800 0.013 0.000 2.482 52 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.214 52 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.214 52 G C -0.634 174.395 174.900 0.215 0.000 1.271 52 G CA -0.201 44.970 45.100 0.119 0.000 0.944 52 G HN 0.527 nan 8.290 nan 0.000 0.568 53 S N -0.446 115.398 115.700 0.240 0.000 2.472 53 S HA 0.654 5.124 4.470 -0.000 0.000 0.303 53 S C -0.052 174.703 174.600 0.258 0.000 1.099 53 S CA -0.369 57.967 58.200 0.227 0.000 1.077 53 S CB 2.045 65.283 63.200 0.063 0.000 1.031 53 S HN 1.809 nan 8.310 nan 0.000 0.487 54 L N 4.119 125.427 121.223 0.141 0.000 2.640 54 L HA 0.049 4.389 4.340 -0.000 0.000 0.280 54 L C 0.215 177.164 176.870 0.132 0.000 1.229 54 L CA 0.154 54.893 54.840 -0.169 0.000 0.919 54 L CB -0.257 41.712 42.059 -0.149 0.000 1.168 54 L HN 0.866 nan 8.230 nan 0.000 0.496 55 W N 6.881 128.170 121.300 -0.019 0.000 2.322 55 W HA 0.396 5.056 4.660 0.000 0.000 0.328 55 W C -0.522 176.051 176.519 0.090 0.000 1.395 55 W CA -0.163 57.220 57.345 0.064 0.000 1.267 55 W CB 0.604 30.074 29.460 0.016 0.000 1.259 55 W HN 0.746 nan 8.180 nan 0.000 0.560 56 A N 5.231 127.967 122.820 -0.141 0.000 2.343 56 A HA 0.443 4.763 4.320 -0.000 0.000 0.316 56 A C -1.489 175.978 177.584 -0.195 0.000 1.104 56 A CA -0.594 51.231 52.037 -0.354 0.000 0.768 56 A CB 1.533 20.084 19.000 -0.749 0.000 1.213 56 A HN 0.611 nan 8.150 nan 0.000 0.456 57 D N 1.391 121.817 120.400 0.042 0.000 2.738 57 D HA 0.621 5.261 4.640 -0.000 0.000 0.237 57 D C 0.774 177.216 176.300 0.237 0.000 1.123 57 D CA 0.156 54.214 54.000 0.097 0.000 0.856 57 D CB 2.002 42.796 40.800 -0.009 0.000 1.552 57 D HN 0.461 nan 8.370 nan 0.000 0.480 58 A N 2.698 125.636 122.820 0.197 0.000 1.970 58 A HA -0.012 4.308 4.320 -0.000 0.000 0.216 58 A C 1.186 178.878 177.584 0.180 0.000 1.170 58 A CA 1.518 53.687 52.037 0.219 0.000 0.645 58 A CB -0.134 18.944 19.000 0.130 0.000 0.816 58 A HN 0.706 nan 8.150 nan 0.000 0.447 59 D N -3.701 116.690 120.400 -0.015 0.000 2.503 59 D HA 0.087 4.727 4.640 -0.000 0.000 0.218 59 D C 0.306 176.323 176.300 -0.471 0.000 1.183 59 D CA 0.098 54.031 54.000 -0.112 0.000 0.827 59 D CB -0.589 40.166 40.800 -0.075 0.000 1.034 59 D HN 0.142 nan 8.370 nan 0.000 0.510 60 N N 0.072 118.393 118.700 -0.632 0.000 2.776 60 N HA -0.201 4.539 4.740 -0.000 0.000 0.250 60 N C -1.201 174.027 175.510 -0.469 0.000 1.112 60 N CA 0.678 53.298 53.050 -0.716 0.000 0.733 60 N CB -1.286 36.425 38.487 -1.294 0.000 1.097 60 N HN 0.526 nan 8.380 nan 0.000 0.558 61 Q N -0.483 118.972 119.800 -0.574 0.000 2.325 61 Q HA 0.467 4.807 4.340 -0.000 0.000 0.270 61 Q C -0.896 174.781 176.000 -0.538 0.000 1.020 61 Q CA -0.451 55.145 55.803 -0.346 0.000 0.785 61 Q CB 0.809 29.527 28.738 -0.034 0.000 1.259 61 Q HN 0.235 nan 8.270 nan 0.000 0.452 62 F N 2.662 122.305 119.950 -0.512 0.000 2.389 62 F HA 0.327 4.854 4.527 -0.000 0.000 0.327 62 F C -0.227 175.356 175.800 -0.361 0.000 1.204 62 F CA -0.312 57.504 58.000 -0.306 0.000 1.209 62 F CB 0.347 39.163 39.000 -0.306 0.000 1.460 62 F HN 0.577 nan 8.300 nan 0.000 0.537 63 F N 0.535 120.546 119.950 0.103 0.000 2.678 63 F HA 0.437 4.964 4.527 -0.000 0.000 0.305 63 F C 1.351 177.204 175.800 0.088 0.000 1.090 63 F CA -0.499 57.545 58.000 0.074 0.000 1.272 63 F CB -0.198 38.822 39.000 0.033 0.000 1.060 63 F HN 0.218 nan 8.300 nan 0.000 0.576 64 A N -0.040 122.936 122.820 0.261 0.000 2.304 64 A HA 0.363 4.683 4.320 -0.000 0.000 0.271 64 A C 1.643 179.375 177.584 0.247 0.000 1.091 64 A CA 0.443 52.624 52.037 0.240 0.000 0.812 64 A CB 0.387 19.532 19.000 0.243 0.000 1.056 64 A HN 0.217 nan 8.150 nan 0.000 0.489 65 S N 0.365 116.202 115.700 0.229 0.000 2.399 65 S HA -0.218 4.252 4.470 -0.000 0.000 0.231 65 S C 1.687 176.468 174.600 0.302 0.000 1.022 65 S CA 1.993 60.325 58.200 0.219 0.000 0.983 65 S CB -0.609 62.707 63.200 0.192 0.000 0.803 65 S HN 0.802 nan 8.310 nan 0.000 0.480 66 Y N 2.152 122.601 120.300 0.248 0.000 2.274 66 Y HA -0.055 4.495 4.550 -0.000 0.000 0.290 66 Y C 1.713 177.914 175.900 0.501 0.000 1.145 66 Y CA 1.907 60.231 58.100 0.373 0.000 1.203 66 Y CB -0.356 38.267 38.460 0.272 0.000 0.984 66 Y HN 0.318 nan 8.280 nan 0.000 0.533 67 D N -0.216 120.452 120.400 0.447 0.000 2.224 67 D HA -0.096 4.544 4.640 -0.000 0.000 0.205 67 D C 2.287 178.525 176.300 -0.103 0.000 0.965 67 D CA 1.027 55.175 54.000 0.247 0.000 0.852 67 D CB -0.511 40.468 40.800 0.298 0.000 0.947 67 D HN 0.445 nan 8.370 nan 0.000 0.494 68 A N 1.850 124.658 122.820 -0.019 0.000 1.903 68 A HA -0.183 4.137 4.320 -0.000 0.000 0.219 68 A C -0.182 177.275 177.584 -0.211 0.000 1.191 68 A CA 1.645 53.625 52.037 -0.095 0.000 0.638 68 A CB -1.582 17.416 19.000 -0.003 0.000 0.823 68 A HN 0.222 nan 8.150 nan 0.000 0.451 69 P HA -0.038 nan 4.420 nan 0.000 0.218 69 P C 1.651 178.682 177.300 -0.449 0.000 1.149 69 P CA 1.707 64.608 63.100 -0.333 0.000 0.817 69 P CB -0.114 31.344 31.700 -0.405 0.000 0.785 70 A N -0.372 122.075 122.820 -0.623 0.000 1.855 70 A HA -0.138 4.181 4.320 -0.000 0.000 0.215 70 A C 2.352 179.572 177.584 -0.607 0.000 1.191 70 A CA 1.694 53.263 52.037 -0.780 0.000 0.613 70 A CB -1.712 16.284 19.000 -1.673 0.000 0.829 70 A HN -0.012 nan 8.150 nan 0.000 0.442 71 V N 0.824 120.380 119.914 -0.596 0.000 2.250 71 V HA -0.332 3.788 4.120 -0.000 0.000 0.250 71 V C 2.271 178.140 176.094 -0.376 0.000 1.060 71 V CA 2.621 64.621 62.300 -0.500 0.000 1.030 71 V CB -0.818 30.747 31.823 -0.430 0.000 0.643 71 V HN 0.525 nan 8.190 nan 0.000 0.445 72 D N -0.408 119.759 120.400 -0.387 0.000 2.144 72 D HA -0.055 4.585 4.640 -0.000 0.000 0.200 72 D C 2.162 178.270 176.300 -0.321 0.000 0.978 72 D CA 1.456 55.191 54.000 -0.442 0.000 0.833 72 D CB -0.265 40.361 40.800 -0.290 0.000 0.961 72 D HN 0.451 nan 8.370 nan 0.000 0.470 73 A N -0.127 122.517 122.820 -0.294 0.000 1.930 73 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 73 A C 2.020 179.577 177.584 -0.046 0.000 1.175 73 A CA 1.640 53.534 52.037 -0.239 0.000 0.627 73 A CB -0.697 18.134 19.000 -0.282 0.000 0.815 73 A HN 0.268 nan 8.150 nan 0.000 0.443 74 H N -2.403 116.546 119.070 -0.202 0.000 2.326 74 H HA -0.129 4.427 4.556 -0.000 0.000 0.301 74 H C 1.839 177.100 175.328 -0.112 0.000 1.081 74 H CA 2.132 58.090 56.048 -0.150 0.000 1.334 74 H CB -0.389 29.218 29.762 -0.258 0.000 1.385 74 H HN 0.530 nan 8.280 nan 0.000 0.504 75 Y N -0.435 119.721 120.300 -0.240 0.000 2.145 75 Y HA -0.290 4.260 4.550 -0.000 0.000 0.286 75 Y C 1.655 177.461 175.900 -0.158 0.000 1.145 75 Y CA 1.772 59.699 58.100 -0.287 0.000 1.148 75 Y CB -0.401 37.782 38.460 -0.462 0.000 0.981 75 Y HN 0.257 nan 8.280 nan 0.000 0.507 76 Y N -0.694 119.652 120.300 0.077 0.000 2.439 76 Y HA 0.010 4.560 4.550 -0.000 0.000 0.292 76 Y C 2.399 178.318 175.900 0.031 0.000 1.130 76 Y CA 0.283 58.415 58.100 0.053 0.000 1.254 76 Y CB -1.202 37.301 38.460 0.072 0.000 1.000 76 Y HN 0.239 nan 8.280 nan 0.000 0.554 77 A N -0.080 122.831 122.820 0.152 0.000 1.897 77 A HA -0.028 4.292 4.320 -0.000 0.000 0.215 77 A C 2.657 180.287 177.584 0.077 0.000 1.181 77 A CA 1.544 53.657 52.037 0.127 0.000 0.620 77 A CB -1.300 17.755 19.000 0.092 0.000 0.821 77 A HN 0.412 nan 8.150 nan 0.000 0.443 78 G N -0.454 108.299 108.800 -0.079 0.000 2.418 78 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.217 78 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.217 78 G C 1.481 176.382 174.900 0.002 0.000 1.158 78 G CA 1.311 46.337 45.100 -0.124 0.000 0.771 78 G HN 0.317 nan 8.290 nan 0.000 0.545 79 V N 0.876 120.782 119.914 -0.013 0.000 2.427 79 V HA -0.144 3.976 4.120 -0.000 0.000 0.248 79 V C 3.110 179.330 176.094 0.209 0.000 1.051 79 V CA 2.244 64.616 62.300 0.121 0.000 1.048 79 V CB -0.743 31.183 31.823 0.171 0.000 0.666 79 V HN 0.378 nan 8.190 nan 0.000 0.456 80 T N -0.888 113.792 114.554 0.210 0.000 2.857 80 T HA -0.186 4.164 4.350 -0.000 0.000 0.266 80 T C 1.743 176.632 174.700 0.315 0.000 1.048 80 T CA 1.735 63.982 62.100 0.244 0.000 1.139 80 T CB -0.347 68.672 68.868 0.251 0.000 0.874 80 T HN 0.586 nan 8.240 nan 0.000 0.455 81 Y N 2.415 122.806 120.300 0.151 0.000 2.165 81 Y HA -0.195 4.355 4.550 -0.000 0.000 0.286 81 Y C 1.914 177.858 175.900 0.073 0.000 1.155 81 Y CA 1.559 59.723 58.100 0.107 0.000 1.164 81 Y CB -0.336 38.141 38.460 0.029 0.000 0.978 81 Y HN 0.107 nan 8.280 nan 0.000 0.513 82 D N -1.008 119.533 120.400 0.235 0.000 2.149 82 D HA -0.194 4.445 4.640 -0.000 0.000 0.201 82 D C 1.888 178.094 176.300 -0.157 0.000 0.972 82 D CA 1.408 55.473 54.000 0.108 0.000 0.835 82 D CB -0.807 40.128 40.800 0.226 0.000 0.966 82 D HN 0.521 nan 8.370 nan 0.000 0.476 83 Y N 0.522 120.575 120.300 -0.411 0.000 2.081 83 Y HA -0.346 4.204 4.550 -0.000 0.000 0.280 83 Y C 2.053 177.615 175.900 -0.563 0.000 1.163 83 Y CA 1.716 59.282 58.100 -0.890 0.000 1.135 83 Y CB -0.671 37.322 38.460 -0.779 0.000 0.970 83 Y HN -0.038 nan 8.280 nan 0.000 0.498 84 Y N 0.687 120.763 120.300 -0.373 0.000 2.242 84 Y HA -0.186 4.364 4.550 -0.000 0.000 0.291 84 Y C 2.673 178.279 175.900 -0.490 0.000 1.137 84 Y CA 2.004 59.854 58.100 -0.417 0.000 1.181 84 Y CB -0.454 37.863 38.460 -0.237 0.000 0.989 84 Y HN 0.166 nan 8.280 nan 0.000 0.527 85 K N 0.224 120.408 120.400 -0.360 0.000 1.973 85 K HA -0.184 4.136 4.320 -0.000 0.000 0.210 85 K C 1.695 178.120 176.600 -0.293 0.000 1.045 85 K CA 1.854 57.934 56.287 -0.345 0.000 0.937 85 K CB -0.169 32.105 32.500 -0.376 0.000 0.721 85 K HN 0.186 nan 8.250 nan 0.000 0.438 86 N N 0.275 118.801 118.700 -0.292 0.000 2.188 86 N HA -0.105 4.635 4.740 -0.000 0.000 0.184 86 N C 1.759 177.049 175.510 -0.366 0.000 1.018 86 N CA 1.183 54.089 53.050 -0.239 0.000 0.858 86 N CB -0.050 38.375 38.487 -0.102 0.000 0.989 86 N HN 0.085 nan 8.380 nan 0.000 0.426 87 V N -0.031 119.488 119.914 -0.658 0.000 2.825 87 V HA -0.004 4.116 4.120 -0.000 0.000 0.246 87 V C 1.051 176.544 176.094 -1.003 0.000 1.068 87 V CA 1.022 62.800 62.300 -0.871 0.000 1.088 87 V CB -0.199 30.852 31.823 -1.286 0.000 0.733 87 V HN 0.356 nan 8.190 nan 0.000 0.468 88 H N -0.722 117.984 119.070 -0.607 0.000 3.058 88 H HA 0.284 4.840 4.556 -0.000 0.000 0.266 88 H C 0.938 176.014 175.328 -0.420 0.000 1.135 88 H CA 0.150 55.809 56.048 -0.649 0.000 1.174 88 H CB 0.115 29.134 29.762 -1.238 0.000 1.581 88 H HN 0.471 nan 8.280 nan 0.000 0.553 89 N N 1.415 119.964 118.700 -0.252 0.000 2.725 89 N HA -0.197 4.543 4.740 -0.000 0.000 0.249 89 N C -0.113 175.327 175.510 -0.117 0.000 1.103 89 N CA 0.119 53.075 53.050 -0.156 0.000 0.707 89 N CB -0.305 38.121 38.487 -0.101 0.000 1.043 89 N HN 0.351 nan 8.380 nan 0.000 0.553 90 R N 1.151 121.568 120.500 -0.139 0.000 2.338 90 R HA 0.389 4.729 4.340 -0.000 0.000 0.317 90 R C -0.396 175.784 176.300 -0.200 0.000 0.968 90 R CA -0.540 55.504 56.100 -0.093 0.000 0.849 90 R CB 0.753 31.055 30.300 0.003 0.000 1.128 90 R HN 0.173 nan 8.270 nan 0.000 0.448 91 L N 4.377 125.491 121.223 -0.182 0.000 2.288 91 L HA 0.230 4.570 4.340 -0.000 0.000 0.283 91 L C 0.138 176.891 176.870 -0.195 0.000 1.072 91 L CA -0.016 54.701 54.840 -0.206 0.000 0.862 91 L CB 0.930 42.941 42.059 -0.080 0.000 1.245 91 L HN 0.967 nan 8.230 nan 0.000 0.432 92 S N 1.397 116.936 115.700 -0.268 0.000 3.918 92 S HA -0.265 4.205 4.470 -0.000 0.000 0.653 92 S C 0.781 175.185 174.600 -0.327 0.000 1.661 92 S CA 0.894 58.988 58.200 -0.178 0.000 1.805 92 S CB -0.333 62.775 63.200 -0.154 0.000 0.331 92 S HN 0.683 nan 8.310 nan 0.000 1.611 93 Y N 0.878 121.016 120.300 -0.271 0.000 2.314 93 Y HA 0.134 4.684 4.550 -0.000 0.000 0.293 93 Y C 1.901 177.547 175.900 -0.424 0.000 1.129 93 Y CA 1.224 59.087 58.100 -0.395 0.000 1.201 93 Y CB -0.573 37.629 38.460 -0.432 0.000 0.999 93 Y HN 0.644 nan 8.280 nan 0.000 0.541 94 D N 0.207 120.138 120.400 -0.781 0.000 2.340 94 D HA 0.074 4.714 4.640 -0.000 0.000 0.220 94 D C 1.790 177.916 176.300 -0.289 0.000 1.039 94 D CA 0.552 54.156 54.000 -0.660 0.000 0.866 94 D CB -0.345 39.922 40.800 -0.888 0.000 0.913 94 D HN 0.540 nan 8.370 nan 0.000 0.523 95 G N 0.831 109.482 108.800 -0.248 0.000 2.168 95 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.257 95 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.257 95 G C 0.615 175.444 174.900 -0.118 0.000 0.997 95 G CA 0.350 45.367 45.100 -0.139 0.000 0.708 95 G HN 0.445 nan 8.290 nan 0.000 0.520 96 N N 0.191 118.800 118.700 -0.153 0.000 2.232 96 N HA 0.113 4.853 4.740 -0.000 0.000 0.240 96 N C 0.608 176.057 175.510 -0.102 0.000 1.307 96 N CA 0.239 53.227 53.050 -0.104 0.000 0.859 96 N CB 0.016 38.449 38.487 -0.091 0.000 1.260 96 N HN 0.571 nan 8.380 nan 0.000 0.501 97 N N 0.318 118.951 118.700 -0.111 0.000 2.780 97 N HA -0.183 4.557 4.740 -0.000 0.000 0.248 97 N C -0.241 175.208 175.510 -0.103 0.000 1.102 97 N CA 0.340 53.364 53.050 -0.044 0.000 0.697 97 N CB -0.603 37.892 38.487 0.013 0.000 1.028 97 N HN 0.296 nan 8.380 nan 0.000 0.554 98 A N 0.359 123.018 122.820 -0.268 0.000 2.531 98 A HA 0.497 4.817 4.320 -0.000 0.000 0.236 98 A C 1.039 178.567 177.584 -0.093 0.000 1.062 98 A CA 0.538 52.423 52.037 -0.253 0.000 0.760 98 A CB 0.299 18.950 19.000 -0.583 0.000 0.995 98 A HN 0.530 nan 8.150 nan 0.000 0.501 99 A N 2.070 124.944 122.820 0.090 0.000 2.483 99 A HA 0.477 4.797 4.320 -0.000 0.000 0.238 99 A C 0.110 177.910 177.584 0.359 0.000 1.070 99 A CA 0.100 52.289 52.037 0.253 0.000 0.770 99 A CB -0.159 19.055 19.000 0.358 0.000 1.008 99 A HN 0.748 nan 8.150 nan 0.000 0.497 100 I N 2.039 122.847 120.570 0.397 0.000 2.354 100 I HA 0.377 4.547 4.170 -0.000 0.000 0.292 100 I C 0.211 176.600 176.117 0.454 0.000 0.989 100 I CA -0.182 61.390 61.300 0.452 0.000 1.188 100 I CB 1.388 39.595 38.000 0.344 0.000 1.342 100 I HN 0.691 nan 8.210 nan 0.000 0.457 101 R N 4.260 125.018 120.500 0.429 0.000 2.670 101 R HA 0.734 5.074 4.340 -0.000 0.000 0.289 101 R C -1.111 175.391 176.300 0.338 0.000 0.965 101 R CA -0.727 55.630 56.100 0.429 0.000 0.899 101 R CB 2.327 32.811 30.300 0.307 0.000 1.173 101 R HN 0.513 nan 8.270 nan 0.000 0.456 102 S N 0.509 116.451 115.700 0.404 0.000 2.548 102 S HA 0.509 4.979 4.470 -0.000 0.000 0.286 102 S C -0.970 173.846 174.600 0.360 0.000 1.098 102 S CA -0.860 57.537 58.200 0.328 0.000 0.930 102 S CB 2.203 65.652 63.200 0.415 0.000 1.070 102 S HN 0.498 nan 8.310 nan 0.000 0.480 103 S N 1.568 117.393 115.700 0.208 0.000 2.473 103 S HA 0.752 5.221 4.470 -0.000 0.000 0.307 103 S C -0.097 174.648 174.600 0.242 0.000 1.094 103 S CA -0.788 57.550 58.200 0.230 0.000 1.070 103 S CB 1.428 64.691 63.200 0.105 0.000 1.019 103 S HN 0.732 nan 8.310 nan 0.000 0.480 104 V N -0.125 119.938 119.914 0.249 0.000 3.166 104 V HA 0.669 4.789 4.120 -0.000 0.000 0.317 104 V C 0.001 176.205 176.094 0.183 0.000 1.136 104 V CA -0.809 61.578 62.300 0.144 0.000 1.035 104 V CB 0.786 32.535 31.823 -0.122 0.000 1.110 104 V HN 0.976 nan 8.190 nan 0.000 0.450 105 H N -1.168 118.024 119.070 0.203 0.000 2.791 105 H HA -0.213 4.343 4.556 0.000 0.000 0.302 105 H C -0.505 174.981 175.328 0.263 0.000 1.198 105 H CA 1.204 57.365 56.048 0.188 0.000 1.145 105 H CB -1.731 27.993 29.762 -0.063 0.000 1.385 105 H HN 0.954 nan 8.280 nan 0.000 0.409 106 Y N 1.252 121.701 120.300 0.249 0.000 2.480 106 Y HA 0.341 4.891 4.550 0.000 0.000 0.341 106 Y C 1.041 177.041 175.900 0.167 0.000 1.031 106 Y CA 1.094 59.284 58.100 0.149 0.000 1.295 106 Y CB 0.449 38.932 38.460 0.038 0.000 1.162 106 Y HN 0.521 nan 8.280 nan 0.000 0.523 107 S N 3.692 119.207 115.700 -0.307 0.000 3.569 107 S HA -0.228 4.242 4.470 -0.000 0.000 0.635 107 S C -1.007 173.628 174.600 0.057 0.000 2.396 107 S CA 0.579 58.611 58.200 -0.280 0.000 2.612 107 S CB -0.683 62.139 63.200 -0.630 0.000 0.331 107 S HN 0.884 nan 8.310 nan 0.000 1.764 108 Q N 0.033 119.861 119.800 0.048 0.000 2.337 108 Q HA 0.509 4.849 4.340 -0.000 0.000 0.270 108 Q C 0.585 176.654 176.000 0.115 0.000 1.043 108 Q CA -0.058 55.778 55.803 0.055 0.000 0.794 108 Q CB 1.591 30.318 28.738 -0.020 0.000 1.281 108 Q HN 1.839 nan 8.270 nan 0.000 0.446 109 G N 1.791 110.666 108.800 0.126 0.000 2.225 109 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.267 109 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.267 109 G C -0.531 174.498 174.900 0.214 0.000 1.024 109 G CA 0.397 45.583 45.100 0.143 0.000 0.784 109 G HN 0.613 nan 8.290 nan 0.000 0.507 110 Y N 1.276 121.659 120.300 0.139 0.000 2.436 110 Y HA 0.428 4.978 4.550 -0.000 0.000 0.343 110 Y C 0.655 176.653 175.900 0.164 0.000 1.008 110 Y CA -1.035 57.168 58.100 0.172 0.000 1.241 110 Y CB 0.546 39.153 38.460 0.246 0.000 1.153 110 Y HN 0.117 nan 8.280 nan 0.000 0.521 111 N N 5.561 124.033 118.700 -0.381 0.000 2.758 111 N HA 0.076 4.816 4.740 -0.000 0.000 0.293 111 N C -0.918 174.255 175.510 -0.563 0.000 1.273 111 N CA 0.030 52.932 53.050 -0.246 0.000 1.022 111 N CB -0.412 38.152 38.487 0.129 0.000 1.334 111 N HN 0.661 nan 8.380 nan 0.000 0.519 112 N N -0.347 117.948 118.700 -0.674 0.000 3.227 112 N HA 0.628 5.368 4.740 -0.000 0.000 0.241 112 N C -2.063 173.425 175.510 -0.037 0.000 1.480 112 N CA -0.554 52.242 53.050 -0.422 0.000 0.886 112 N CB 1.178 39.450 38.487 -0.358 0.000 1.406 112 N HN 0.033 nan 8.380 nan 0.000 0.514 113 A N 0.378 123.235 122.820 0.061 0.000 2.520 113 A HA 0.801 5.121 4.320 -0.000 0.000 0.298 113 A C -1.752 175.897 177.584 0.107 0.000 1.051 113 A CA -0.518 51.510 52.037 -0.014 0.000 0.690 113 A CB 0.502 19.480 19.000 -0.036 0.000 1.281 113 A HN 0.770 nan 8.150 nan 0.000 0.402 114 F N -1.343 118.525 119.950 -0.136 0.000 2.713 114 F HA 0.702 5.229 4.527 -0.001 0.000 0.311 114 F C -1.073 174.700 175.800 -0.044 0.000 1.141 114 F CA -1.418 56.558 58.000 -0.040 0.000 0.939 114 F CB 1.068 40.037 39.000 -0.052 0.000 1.325 114 F HN 0.775 nan 8.300 nan 0.000 0.453 115 W N 4.964 126.267 121.300 0.006 0.000 2.331 115 W HA 0.272 4.932 4.660 0.000 0.000 0.306 115 W C -0.343 176.214 176.519 0.063 0.000 1.162 115 W CA -0.516 56.797 57.345 -0.053 0.000 1.232 115 W CB 1.525 30.989 29.460 0.006 0.000 1.235 115 W HN 0.846 nan 8.180 nan 0.000 0.479 116 N N 4.249 122.659 118.700 -0.483 0.000 2.268 116 N HA 0.116 4.856 4.740 -0.000 0.000 0.204 116 N C 1.050 176.254 175.510 -0.510 0.000 1.124 116 N CA 0.569 53.452 53.050 -0.280 0.000 0.838 116 N CB 0.348 38.748 38.487 -0.145 0.000 0.994 116 N HN 0.776 nan 8.380 nan 0.000 0.489 117 G N -1.035 107.169 108.800 -0.993 0.000 2.254 117 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.225 117 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.225 117 G C 0.777 175.310 174.900 -0.611 0.000 1.003 117 G CA 0.347 45.123 45.100 -0.540 0.000 0.622 117 G HN 0.429 nan 8.290 nan 0.000 0.507 118 S N -0.077 115.024 115.700 -0.999 0.000 2.648 118 S HA 0.394 4.864 4.470 -0.000 0.000 0.270 118 S C 0.200 174.271 174.600 -0.882 0.000 1.082 118 S CA 0.873 58.683 58.200 -0.650 0.000 1.116 118 S CB 1.036 64.055 63.200 -0.301 0.000 1.040 118 S HN 1.089 nan 8.310 nan 0.000 0.572 119 E N -0.080 119.409 120.200 -1.186 0.000 2.437 119 E HA 0.486 4.836 4.350 -0.000 0.000 0.280 119 E C -1.361 174.982 176.600 -0.428 0.000 1.044 119 E CA -1.007 55.060 56.400 -0.555 0.000 0.826 119 E CB 0.617 30.141 29.700 -0.294 0.000 1.358 119 E HN -0.147 nan 8.360 nan 0.000 0.459 120 M N 1.472 121.040 119.600 -0.053 0.000 2.249 120 M HA 0.421 4.900 4.480 -0.000 0.000 0.351 120 M C -0.816 175.210 176.300 -0.456 0.000 1.180 120 M CA -0.840 54.363 55.300 -0.162 0.000 1.127 120 M CB 1.253 33.847 32.600 -0.010 0.000 1.546 120 M HN 0.515 nan 8.290 nan 0.000 0.461 121 V N 4.478 123.872 119.914 -0.866 0.000 2.577 121 V HA 0.452 4.572 4.120 -0.000 0.000 0.303 121 V C -1.423 174.122 176.094 -0.914 0.000 1.042 121 V CA -0.710 61.021 62.300 -0.949 0.000 0.872 121 V CB 1.915 32.780 31.823 -1.597 0.000 0.998 121 V HN 0.704 nan 8.190 nan 0.000 0.423 122 Y N 2.006 122.187 120.300 -0.197 0.000 2.376 122 Y HA 0.738 5.287 4.550 -0.000 0.000 0.340 122 Y C 0.782 176.767 175.900 0.142 0.000 0.965 122 Y CA -0.531 57.548 58.100 -0.035 0.000 1.078 122 Y CB 2.200 40.650 38.460 -0.018 0.000 1.193 122 Y HN 0.735 nan 8.280 nan 0.000 0.452 123 G N 0.848 109.891 108.800 0.406 0.000 2.528 123 G HA2 0.167 4.127 3.960 -0.000 0.000 0.289 123 G HA3 0.167 4.127 3.960 -0.000 0.000 0.289 123 G C -0.016 175.080 174.900 0.326 0.000 1.192 123 G CA -0.506 44.907 45.100 0.522 0.000 0.921 123 G HN 0.662 nan 8.290 nan 0.000 0.512 124 D N -0.315 120.285 120.400 0.334 0.000 2.348 124 D HA 0.217 4.857 4.640 -0.000 0.000 0.211 124 D C 1.656 178.092 176.300 0.226 0.000 0.998 124 D CA 1.326 55.491 54.000 0.274 0.000 0.873 124 D CB 0.247 41.262 40.800 0.358 0.000 0.925 124 D HN 0.901 nan 8.370 nan 0.000 0.524 125 G N 1.837 110.768 108.800 0.218 0.000 2.828 125 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.463 125 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.463 125 G C 0.042 175.055 174.900 0.188 0.000 1.394 125 G CA 0.096 45.332 45.100 0.226 0.000 0.862 125 G HN 0.206 nan 8.290 nan 0.000 0.540 126 D N -1.057 119.441 120.400 0.163 0.000 2.398 126 D HA 0.423 5.063 4.640 -0.000 0.000 0.210 126 D C 1.808 178.154 176.300 0.076 0.000 1.094 126 D CA 1.186 55.249 54.000 0.104 0.000 0.839 126 D CB 0.075 40.923 40.800 0.080 0.000 0.963 126 D HN 2.209 nan 8.370 nan 0.000 0.506 127 G N 0.069 108.922 108.800 0.088 0.000 2.217 127 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.246 127 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.246 127 G C 1.017 175.921 174.900 0.006 0.000 0.990 127 G CA 0.565 45.697 45.100 0.053 0.000 0.627 127 G HN 0.440 nan 8.290 nan 0.000 0.522 128 Q N -1.377 118.412 119.800 -0.018 0.000 2.644 128 Q HA 0.124 4.464 4.340 -0.000 0.000 0.220 128 Q C 2.508 178.405 176.000 -0.171 0.000 0.866 128 Q CA 0.907 56.665 55.803 -0.077 0.000 0.915 128 Q CB 0.031 28.736 28.738 -0.055 0.000 1.191 128 Q HN 0.376 nan 8.270 nan 0.000 0.641 129 T N 0.588 115.044 114.554 -0.162 0.000 2.812 129 T HA 0.047 4.397 4.350 -0.000 0.000 0.264 129 T C 0.062 174.403 174.700 -0.597 0.000 1.042 129 T CA 1.155 63.038 62.100 -0.363 0.000 1.140 129 T CB 0.013 68.783 68.868 -0.162 0.000 0.870 129 T HN -0.073 nan 8.240 nan 0.000 0.445 130 F N -0.032 119.903 119.950 -0.026 0.000 2.603 130 F HA 0.612 5.139 4.527 -0.000 0.000 0.317 130 F C -0.158 175.659 175.800 0.029 0.000 1.066 130 F CA -2.061 55.955 58.000 0.027 0.000 0.941 130 F CB 1.471 40.509 39.000 0.063 0.000 1.291 130 F HN -0.039 nan 8.300 nan 0.000 0.472 131 I N -0.979 119.764 120.570 0.289 0.000 3.217 131 I HA 0.676 4.846 4.170 -0.000 0.000 0.308 131 I C -2.711 173.527 176.117 0.203 0.000 1.091 131 I CA -3.080 58.334 61.300 0.190 0.000 1.013 131 I CB 1.364 39.438 38.000 0.123 0.000 1.250 131 I HN 0.226 nan 8.210 nan 0.000 0.496 132 P HA 0.040 nan 4.420 nan 0.000 0.256 132 P C 0.393 177.738 177.300 0.076 0.000 1.173 132 P CA 0.288 63.449 63.100 0.102 0.000 0.768 132 P CB 0.314 32.045 31.700 0.052 0.000 0.758 133 L N 3.446 124.718 121.223 0.081 0.000 2.187 133 L HA -0.214 4.126 4.340 -0.000 0.000 0.213 133 L C 2.199 179.102 176.870 0.055 0.000 1.100 133 L CA 2.101 56.986 54.840 0.075 0.000 0.765 133 L CB -0.881 41.203 42.059 0.041 0.000 0.904 133 L HN 0.379 nan 8.230 nan 0.000 0.437 134 S N -1.178 114.424 115.700 -0.162 0.000 2.595 134 S HA -0.042 4.428 4.470 -0.000 0.000 0.235 134 S C 1.980 176.542 174.600 -0.064 0.000 0.974 134 S CA 0.553 58.489 58.200 -0.440 0.000 0.942 134 S CB -0.686 61.977 63.200 -0.895 0.000 0.766 134 S HN 0.411 nan 8.310 nan 0.000 0.536 135 G N 1.039 109.849 108.800 0.018 0.000 2.534 135 G HA2 0.316 4.276 3.960 -0.000 0.000 0.217 135 G HA3 0.316 4.276 3.960 -0.000 0.000 0.217 135 G C 0.569 175.541 174.900 0.121 0.000 1.128 135 G CA 0.179 45.347 45.100 0.115 0.000 0.784 135 G HN 0.695 nan 8.290 nan 0.000 0.542 136 G N -0.023 108.803 108.800 0.045 0.000 2.347 136 G HA2 0.425 4.385 3.960 -0.000 0.000 0.314 136 G HA3 0.425 4.385 3.960 -0.000 0.000 0.314 136 G C 0.721 175.515 174.900 -0.177 0.000 1.126 136 G CA -0.670 44.405 45.100 -0.042 0.000 0.929 136 G HN 0.146 nan 8.290 nan 0.000 0.441 137 I N 2.005 122.301 120.570 -0.456 0.000 2.264 137 I HA -0.178 3.992 4.170 -0.000 0.000 0.248 137 I C 2.375 178.346 176.117 -0.243 0.000 1.111 137 I CA 1.914 62.821 61.300 -0.654 0.000 1.382 137 I CB 0.195 37.689 38.000 -0.844 0.000 1.060 137 I HN 0.612 nan 8.210 nan 0.000 0.418 138 D N 0.218 120.524 120.400 -0.156 0.000 2.178 138 D HA -0.152 4.488 4.640 -0.000 0.000 0.202 138 D C 2.069 178.391 176.300 0.037 0.000 0.974 138 D CA 1.230 55.197 54.000 -0.055 0.000 0.841 138 D CB -0.870 39.894 40.800 -0.060 0.000 0.953 138 D HN 0.320 nan 8.370 nan 0.000 0.478 139 V N 0.785 120.719 119.914 0.032 0.000 2.307 139 V HA -0.212 3.908 4.120 -0.000 0.000 0.245 139 V C 2.920 179.137 176.094 0.206 0.000 1.045 139 V CA 1.274 63.628 62.300 0.090 0.000 1.024 139 V CB -0.419 31.460 31.823 0.094 0.000 0.651 139 V HN 0.108 nan 8.190 nan 0.000 0.449 140 V N 0.473 120.507 119.914 0.201 0.000 2.255 140 V HA -0.295 3.825 4.120 -0.000 0.000 0.247 140 V C 2.708 178.942 176.094 0.233 0.000 1.051 140 V CA 2.319 64.796 62.300 0.295 0.000 1.018 140 V CB -1.176 30.793 31.823 0.244 0.000 0.641 140 V HN 0.566 nan 8.190 nan 0.000 0.445 141 A N -0.872 122.039 122.820 0.152 0.000 1.969 141 A HA -0.257 4.063 4.320 -0.000 0.000 0.218 141 A C 2.065 179.748 177.584 0.164 0.000 1.169 141 A CA 2.009 54.134 52.037 0.145 0.000 0.635 141 A CB -0.843 18.198 19.000 0.068 0.000 0.810 141 A HN 0.819 nan 8.150 nan 0.000 0.445 142 H N -0.394 118.713 119.070 0.060 0.000 2.290 142 H HA -0.129 4.427 4.556 -0.000 0.000 0.298 142 H C 1.950 177.275 175.328 -0.006 0.000 1.087 142 H CA 1.911 57.974 56.048 0.025 0.000 1.291 142 H CB 0.074 29.866 29.762 0.049 0.000 1.369 142 H HN 0.328 nan 8.280 nan 0.000 0.492 143 E N 0.619 121.025 120.200 0.342 0.000 2.110 143 E HA -0.125 4.225 4.350 -0.000 0.000 0.193 143 E C 2.530 179.189 176.600 0.097 0.000 0.988 143 E CA 0.836 57.440 56.400 0.340 0.000 0.804 143 E CB -0.273 29.604 29.700 0.295 0.000 0.745 143 E HN 0.562 nan 8.360 nan 0.000 0.458 144 L N 0.537 121.783 121.223 0.039 0.000 2.201 144 L HA -0.110 4.230 4.340 -0.000 0.000 0.212 144 L C 2.269 178.974 176.870 -0.275 0.000 1.105 144 L CA 1.001 55.752 54.840 -0.149 0.000 0.775 144 L CB -0.285 41.773 42.059 -0.000 0.000 0.913 144 L HN 0.083 nan 8.230 nan 0.000 0.440 145 T N -2.194 112.267 114.554 -0.155 0.000 2.951 145 T HA -0.128 4.222 4.350 -0.000 0.000 0.268 145 T C 1.752 176.301 174.700 -0.251 0.000 1.073 145 T CA 0.690 62.684 62.100 -0.177 0.000 1.134 145 T CB -0.209 68.634 68.868 -0.043 0.000 0.884 145 T HN 0.335 nan 8.240 nan 0.000 0.479 146 H N 1.052 120.000 119.070 -0.204 0.000 2.387 146 H HA 0.098 4.653 4.556 -0.000 0.000 0.299 146 H C 2.537 177.655 175.328 -0.350 0.000 1.090 146 H CA 1.294 57.258 56.048 -0.140 0.000 1.332 146 H CB -0.433 29.335 29.762 0.010 0.000 1.386 146 H HN 0.396 nan 8.280 nan 0.000 0.516 147 A N 0.499 122.865 122.820 -0.758 0.000 1.969 147 A HA -0.086 4.234 4.320 -0.000 0.000 0.218 147 A C 2.808 180.223 177.584 -0.281 0.000 1.169 147 A CA 1.357 52.772 52.037 -1.036 0.000 0.635 147 A CB -0.656 17.029 19.000 -2.191 0.000 0.810 147 A HN 0.216 nan 8.150 nan 0.000 0.445 148 V N -0.559 119.193 119.914 -0.270 0.000 2.358 148 V HA -0.191 3.929 4.120 -0.000 0.000 0.246 148 V C 2.713 178.779 176.094 -0.046 0.000 1.047 148 V CA 2.384 64.589 62.300 -0.158 0.000 1.035 148 V CB -1.181 30.427 31.823 -0.359 0.000 0.658 148 V HN 0.576 nan 8.190 nan 0.000 0.452 149 T N -0.309 114.214 114.554 -0.051 0.000 2.746 149 T HA -0.199 4.151 4.350 -0.000 0.000 0.267 149 T C 1.662 176.383 174.700 0.036 0.000 1.039 149 T CA 1.751 63.849 62.100 -0.004 0.000 1.142 149 T CB -0.394 68.487 68.868 0.020 0.000 0.866 149 T HN 0.446 nan 8.240 nan 0.000 0.444 150 D N 0.259 120.715 120.400 0.092 0.000 2.123 150 D HA -0.075 4.565 4.640 -0.000 0.000 0.196 150 D C 1.586 177.863 176.300 -0.039 0.000 0.992 150 D CA 1.152 55.198 54.000 0.077 0.000 0.833 150 D CB -0.357 40.540 40.800 0.162 0.000 0.954 150 D HN 0.467 nan 8.370 nan 0.000 0.455 151 Y N 0.207 120.532 120.300 0.041 0.000 2.571 151 Y HA -0.038 4.512 4.550 -0.000 0.000 0.294 151 Y C 2.148 178.040 175.900 -0.014 0.000 1.141 151 Y CA 1.017 59.140 58.100 0.039 0.000 1.308 151 Y CB -0.033 38.465 38.460 0.064 0.000 1.002 151 Y HN 0.088 nan 8.280 nan 0.000 0.551 152 T N -4.729 109.858 114.554 0.055 0.000 3.330 152 T HA 0.335 4.685 4.350 -0.000 0.000 0.185 152 T C 2.093 176.765 174.700 -0.046 0.000 0.874 152 T CA 0.342 62.431 62.100 -0.019 0.000 1.268 152 T CB -0.765 68.050 68.868 -0.088 0.000 1.866 152 T HN -0.076 nan 8.240 nan 0.000 0.395 153 A N 0.999 123.785 122.820 -0.057 0.000 1.969 153 A HA 0.459 4.779 4.320 -0.000 0.000 0.218 153 A C 2.163 179.721 177.584 -0.044 0.000 1.169 153 A CA 1.513 53.520 52.037 -0.051 0.000 0.635 153 A CB -1.563 17.411 19.000 -0.042 0.000 0.810 153 A HN 1.971 nan 8.150 nan 0.000 0.445 154 G N -1.184 107.590 108.800 -0.044 0.000 2.147 154 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.244 154 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.244 154 G C 0.068 174.922 174.900 -0.076 0.000 1.005 154 G CA 0.153 45.225 45.100 -0.047 0.000 0.713 154 G HN 0.524 nan 8.290 nan 0.000 0.515 155 L N 0.769 121.926 121.223 -0.110 0.000 2.667 155 L HA 0.137 4.477 4.340 -0.000 0.000 0.278 155 L C 1.788 178.485 176.870 -0.287 0.000 1.217 155 L CA 0.263 55.007 54.840 -0.160 0.000 0.935 155 L CB 0.100 42.064 42.059 -0.159 0.000 1.193 155 L HN 0.444 nan 8.230 nan 0.000 0.493 156 I N 0.277 120.749 120.570 -0.163 0.000 2.882 156 I HA 0.037 4.207 4.170 -0.000 0.000 0.286 156 I C -0.178 175.824 176.117 -0.192 0.000 1.139 156 I CA -0.330 60.900 61.300 -0.117 0.000 1.379 156 I CB 0.288 38.286 38.000 -0.004 0.000 1.410 156 I HN 0.339 nan 8.210 nan 0.000 0.594 157 Y N 3.614 123.931 120.300 0.028 0.000 2.994 157 Y HA 0.209 4.759 4.550 0.000 0.000 0.393 157 Y C 0.271 176.185 175.900 0.023 0.000 1.118 157 Y CA -0.151 57.962 58.100 0.021 0.000 1.906 157 Y CB -0.526 37.934 38.460 -0.000 0.000 1.925 157 Y HN 0.597 nan 8.280 nan 0.000 0.446 158 Q N -1.882 117.977 119.800 0.098 0.000 2.522 158 Q HA 0.394 4.734 4.340 -0.000 0.000 0.285 158 Q C -0.613 175.418 176.000 0.052 0.000 0.982 158 Q CA -1.233 54.619 55.803 0.083 0.000 0.805 158 Q CB 1.432 30.214 28.738 0.073 0.000 1.457 158 Q HN 0.177 nan 8.270 nan 0.000 0.394 159 N N 0.559 119.289 118.700 0.050 0.000 1.202 159 N HA -0.272 4.468 4.740 -0.000 0.000 0.108 159 N C 0.568 176.084 175.510 0.012 0.000 0.816 159 N CA 1.652 54.711 53.050 0.015 0.000 0.848 159 N CB -0.767 37.714 38.487 -0.010 0.000 0.972 159 N HN 0.884 nan 8.380 nan 0.000 0.645 160 E N 0.220 120.389 120.200 -0.052 0.000 2.152 160 E HA 0.006 4.356 4.350 -0.000 0.000 0.192 160 E C 1.711 178.392 176.600 0.135 0.000 0.983 160 E CA 1.337 57.684 56.400 -0.088 0.000 0.818 160 E CB -0.107 29.407 29.700 -0.310 0.000 0.758 160 E HN 0.417 nan 8.360 nan 0.000 0.467 161 S N 0.532 116.277 115.700 0.074 0.000 2.368 161 S HA -0.101 4.369 4.470 -0.000 0.000 0.224 161 S C 2.081 176.708 174.600 0.046 0.000 1.029 161 S CA 1.024 59.266 58.200 0.070 0.000 0.988 161 S CB -0.383 62.825 63.200 0.013 0.000 0.838 161 S HN 0.450 nan 8.310 nan 0.000 0.462 162 G N 1.396 110.218 108.800 0.035 0.000 2.408 162 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.217 162 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.217 162 G C 1.557 176.514 174.900 0.096 0.000 1.150 162 G CA 0.814 45.929 45.100 0.025 0.000 0.776 162 G HN 0.567 nan 8.290 nan 0.000 0.542 163 A N 0.876 123.799 122.820 0.171 0.000 1.902 163 A HA 0.020 4.339 4.320 -0.000 0.000 0.217 163 A C 2.385 180.128 177.584 0.265 0.000 1.181 163 A CA 1.321 53.513 52.037 0.258 0.000 0.623 163 A CB -0.366 18.881 19.000 0.411 0.000 0.818 163 A HN 0.381 nan 8.150 nan 0.000 0.443 164 I N -0.021 120.724 120.570 0.292 0.000 2.226 164 I HA -0.274 3.896 4.170 -0.000 0.000 0.245 164 I C 2.511 178.707 176.117 0.132 0.000 1.100 164 I CA 1.416 62.838 61.300 0.204 0.000 1.374 164 I CB -0.491 37.634 38.000 0.209 0.000 1.057 164 I HN 0.401 nan 8.210 nan 0.000 0.413 165 N N 1.103 119.854 118.700 0.085 0.000 2.018 165 N HA -0.237 4.503 4.740 -0.000 0.000 0.196 165 N C 1.791 177.380 175.510 0.133 0.000 1.043 165 N CA 1.755 54.837 53.050 0.054 0.000 0.856 165 N CB -0.153 38.252 38.487 -0.136 0.000 1.042 165 N HN 0.223 nan 8.380 nan 0.000 0.423 166 E N 0.489 120.800 120.200 0.186 0.000 2.085 166 E HA -0.105 4.245 4.350 -0.000 0.000 0.194 166 E C 1.855 178.530 176.600 0.125 0.000 0.994 166 E CA 1.067 57.591 56.400 0.206 0.000 0.801 166 E CB -0.504 29.307 29.700 0.185 0.000 0.743 166 E HN 0.492 nan 8.360 nan 0.000 0.453 167 A N 1.362 124.250 122.820 0.113 0.000 1.930 167 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 167 A C 2.232 179.828 177.584 0.020 0.000 1.175 167 A CA 0.910 52.989 52.037 0.071 0.000 0.627 167 A CB -0.430 18.597 19.000 0.045 0.000 0.815 167 A HN 0.139 nan 8.150 nan 0.000 0.443 168 I N -0.095 120.507 120.570 0.053 0.000 2.208 168 I HA -0.190 3.979 4.170 -0.000 0.000 0.245 168 I C 2.591 178.754 176.117 0.076 0.000 1.097 168 I CA 1.691 63.058 61.300 0.112 0.000 1.363 168 I CB -1.252 36.866 38.000 0.198 0.000 1.051 168 I HN 0.242 nan 8.210 nan 0.000 0.413 169 S N 0.462 116.073 115.700 -0.148 0.000 2.382 169 S HA -0.174 4.296 4.470 -0.000 0.000 0.228 169 S C 1.553 176.069 174.600 -0.139 0.000 1.027 169 S CA 1.330 59.272 58.200 -0.429 0.000 0.991 169 S CB -0.142 62.239 63.200 -1.366 0.000 0.823 169 S HN 0.421 nan 8.310 nan 0.000 0.469 170 D N 0.970 121.398 120.400 0.047 0.000 2.183 170 D HA 0.056 4.696 4.640 -0.000 0.000 0.203 170 D C 1.813 178.134 176.300 0.034 0.000 0.969 170 D CA 0.579 54.690 54.000 0.185 0.000 0.842 170 D CB -0.236 40.677 40.800 0.189 0.000 0.957 170 D HN 0.359 nan 8.370 nan 0.000 0.484 171 I N 0.002 120.529 120.570 -0.071 0.000 2.142 171 I HA -0.268 3.902 4.170 -0.000 0.000 0.240 171 I C 1.950 177.850 176.117 -0.362 0.000 1.078 171 I CA 1.006 62.149 61.300 -0.262 0.000 1.343 171 I CB -0.180 37.511 38.000 -0.515 0.000 1.046 171 I HN -0.106 nan 8.210 nan 0.000 0.405 172 F N 0.620 120.529 119.950 -0.069 0.000 2.367 172 F HA 0.007 4.534 4.527 -0.000 0.000 0.298 172 F C 2.425 178.128 175.800 -0.162 0.000 1.094 172 F CA 1.061 58.999 58.000 -0.103 0.000 1.409 172 F CB -1.075 37.940 39.000 0.025 0.000 1.064 172 F HN -0.004 nan 8.300 nan 0.000 0.528 173 G N -0.718 108.115 108.800 0.054 0.000 2.421 173 G HA2 -0.219 3.740 3.960 -0.000 0.000 0.216 173 G HA3 -0.219 3.740 3.960 -0.000 0.000 0.216 173 G C 1.772 176.628 174.900 -0.073 0.000 1.171 173 G CA 1.488 46.603 45.100 0.025 0.000 0.775 173 G HN 0.265 nan 8.290 nan 0.000 0.543 174 T N 1.232 115.728 114.554 -0.096 0.000 2.746 174 T HA -0.010 4.340 4.350 -0.000 0.000 0.267 174 T C 2.403 177.026 174.700 -0.128 0.000 1.039 174 T CA 0.830 62.840 62.100 -0.150 0.000 1.142 174 T CB -0.163 68.577 68.868 -0.213 0.000 0.866 174 T HN 0.134 nan 8.240 nan 0.000 0.444 175 L N 0.535 121.623 121.223 -0.225 0.000 2.156 175 L HA -0.008 4.332 4.340 -0.000 0.000 0.208 175 L C 2.567 179.261 176.870 -0.293 0.000 1.095 175 L CA 0.512 55.218 54.840 -0.223 0.000 0.770 175 L CB -0.453 41.451 42.059 -0.257 0.000 0.914 175 L HN 0.138 nan 8.230 nan 0.000 0.439 176 V N 0.007 119.646 119.914 -0.457 0.000 2.358 176 V HA -0.294 3.826 4.120 -0.000 0.000 0.246 176 V C 2.454 178.486 176.094 -0.104 0.000 1.047 176 V CA 1.941 64.002 62.300 -0.398 0.000 1.035 176 V CB -0.372 31.251 31.823 -0.332 0.000 0.658 176 V HN 0.496 nan 8.190 nan 0.000 0.452 177 E N -0.380 119.739 120.200 -0.135 0.000 2.110 177 E HA -0.235 4.115 4.350 -0.000 0.000 0.193 177 E C 2.064 178.549 176.600 -0.191 0.000 0.988 177 E CA 1.566 57.859 56.400 -0.177 0.000 0.804 177 E CB -0.167 29.381 29.700 -0.253 0.000 0.745 177 E HN 0.590 nan 8.360 nan 0.000 0.458 178 F N -0.517 119.327 119.950 -0.177 0.000 2.146 178 F HA -0.145 4.382 4.527 -0.000 0.000 0.298 178 F C 2.219 178.004 175.800 -0.025 0.000 1.096 178 F CA 1.394 59.318 58.000 -0.128 0.000 1.275 178 F CB -0.561 38.338 39.000 -0.168 0.000 1.008 178 F HN 0.167 nan 8.300 nan 0.000 0.480 179 Y N 0.618 120.966 120.300 0.081 0.000 2.165 179 Y HA -0.234 4.315 4.550 -0.000 0.000 0.286 179 Y C 2.223 178.154 175.900 0.051 0.000 1.155 179 Y CA 1.410 59.563 58.100 0.087 0.000 1.164 179 Y CB -0.545 38.003 38.460 0.147 0.000 0.978 179 Y HN -0.025 nan 8.280 nan 0.000 0.513 180 A N -0.053 122.792 122.820 0.042 0.000 2.123 180 A HA -0.026 4.294 4.320 -0.000 0.000 0.214 180 A C 1.132 178.669 177.584 -0.077 0.000 1.152 180 A CA 0.849 52.857 52.037 -0.048 0.000 0.728 180 A CB -0.559 18.475 19.000 0.056 0.000 0.814 180 A HN 0.654 nan 8.150 nan 0.000 0.464 181 N N -1.122 117.526 118.700 -0.086 0.000 2.758 181 N HA -0.148 4.592 4.740 -0.000 0.000 0.248 181 N C -0.415 175.023 175.510 -0.120 0.000 1.076 181 N CA 0.921 53.907 53.050 -0.106 0.000 0.696 181 N CB -1.393 37.052 38.487 -0.071 0.000 0.979 181 N HN 0.436 nan 8.380 nan 0.000 0.550 182 K N 1.715 122.024 120.400 -0.152 0.000 2.290 182 K HA 0.166 4.486 4.320 -0.000 0.000 0.250 182 K C -0.209 176.288 176.600 -0.173 0.000 1.092 182 K CA -0.363 55.855 56.287 -0.115 0.000 1.006 182 K CB -0.185 32.270 32.500 -0.075 0.000 1.549 182 K HN 0.301 nan 8.250 nan 0.000 0.436 183 N N 2.524 121.132 118.700 -0.153 0.000 2.689 183 N HA -0.162 4.578 4.740 -0.000 0.000 0.263 183 N C -2.447 172.896 175.510 -0.277 0.000 0.987 183 N CA 0.485 53.436 53.050 -0.164 0.000 0.782 183 N CB -0.791 37.633 38.487 -0.106 0.000 0.903 183 N HN 0.445 nan 8.380 nan 0.000 0.547 184 P HA 0.212 nan 4.420 nan 0.000 0.272 184 P C 0.050 176.954 177.300 -0.659 0.000 1.223 184 P CA 0.323 62.908 63.100 -0.857 0.000 0.784 184 P CB 0.790 31.345 31.700 -1.908 0.000 0.923 185 D N -0.835 119.203 120.400 -0.604 0.000 2.779 185 D HA 0.250 4.890 4.640 -0.000 0.000 0.331 185 D C -1.361 174.834 176.300 -0.174 0.000 1.331 185 D CA -0.630 53.256 54.000 -0.189 0.000 0.866 185 D CB -0.119 40.669 40.800 -0.022 0.000 1.409 185 D HN 0.239 nan 8.370 nan 0.000 0.486 186 W N 0.269 121.662 121.300 0.156 0.000 2.764 186 W HA 0.371 5.031 4.660 -0.000 0.000 0.427 186 W C -0.135 176.421 176.519 0.060 0.000 0.896 186 W CA -0.423 57.012 57.345 0.150 0.000 2.307 186 W CB 0.586 30.145 29.460 0.164 0.000 1.192 186 W HN 0.072 nan 8.180 nan 0.000 0.731 187 E N 0.488 120.787 120.200 0.165 0.000 2.264 187 E HA 0.461 4.811 4.350 -0.000 0.000 0.260 187 E C -0.358 176.275 176.600 0.056 0.000 0.961 187 E CA -0.881 55.595 56.400 0.127 0.000 0.834 187 E CB 2.393 32.161 29.700 0.113 0.000 1.230 187 E HN -0.222 nan 8.360 nan 0.000 0.412 188 I N 0.121 120.699 120.570 0.013 0.000 2.433 188 I HA 0.242 4.411 4.170 -0.000 0.000 0.292 188 I C 0.998 177.075 176.117 -0.068 0.000 1.001 188 I CA -0.380 60.906 61.300 -0.023 0.000 1.119 188 I CB 0.722 38.713 38.000 -0.015 0.000 1.289 188 I HN 0.773 nan 8.210 nan 0.000 0.438 189 G N 5.147 113.929 108.800 -0.030 0.000 2.283 189 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.280 189 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.280 189 G C 0.917 175.859 174.900 0.069 0.000 1.029 189 G CA 0.703 45.819 45.100 0.027 0.000 0.840 189 G HN 0.833 nan 8.290 nan 0.000 0.505 190 E N 0.005 120.227 120.200 0.038 0.000 2.347 190 E HA -0.063 4.287 4.350 -0.000 0.000 0.196 190 E C 1.032 177.677 176.600 0.075 0.000 1.008 190 E CA 1.221 57.664 56.400 0.072 0.000 0.852 190 E CB -0.120 29.609 29.700 0.048 0.000 0.783 190 E HN 0.428 nan 8.360 nan 0.000 0.505 191 D N 1.009 121.443 120.400 0.057 0.000 2.347 191 D HA -0.038 4.602 4.640 -0.000 0.000 0.213 191 D C 1.772 178.126 176.300 0.090 0.000 0.985 191 D CA 1.156 55.186 54.000 0.051 0.000 0.879 191 D CB 0.723 41.535 40.800 0.021 0.000 0.919 191 D HN 0.332 nan 8.370 nan 0.000 0.526 192 V N -2.967 117.041 119.914 0.156 0.000 3.548 192 V HA 0.230 4.349 4.120 -0.000 0.000 0.279 192 V C 0.291 176.537 176.094 0.253 0.000 1.446 192 V CA -0.616 61.816 62.300 0.219 0.000 1.023 192 V CB -0.635 31.354 31.823 0.277 0.000 0.820 192 V HN -0.110 nan 8.190 nan 0.000 0.438 193 Y N 4.110 124.422 120.300 0.020 0.000 2.335 193 Y HA 0.448 4.998 4.550 -0.000 0.000 0.331 193 Y C 1.218 176.967 175.900 -0.253 0.000 1.094 193 Y CA 0.238 58.172 58.100 -0.276 0.000 1.253 193 Y CB 0.439 38.760 38.460 -0.232 0.000 1.203 193 Y HN 0.602 nan 8.280 nan 0.000 0.508 194 T N 5.585 119.564 114.554 -0.959 0.000 2.587 194 T HA -0.132 4.218 4.350 -0.000 0.000 0.493 194 T C -1.871 172.643 174.700 -0.310 0.000 0.797 194 T CA 0.104 61.795 62.100 -0.681 0.000 2.583 194 T CB -1.045 67.295 68.868 -0.881 0.000 1.650 194 T HN 0.674 nan 8.240 nan 0.000 0.477 195 P HA -0.019 nan 4.420 nan 0.000 0.219 195 P C 1.687 178.940 177.300 -0.078 0.000 1.146 195 P CA 1.507 64.553 63.100 -0.090 0.000 0.808 195 P CB -0.425 31.250 31.700 -0.043 0.000 0.779 196 G N -0.963 107.779 108.800 -0.097 0.000 2.985 196 G HA2 0.133 4.093 3.960 -0.000 0.000 0.209 196 G HA3 0.133 4.093 3.960 -0.000 0.000 0.209 196 G C 0.581 175.436 174.900 -0.074 0.000 1.165 196 G CA -0.060 44.996 45.100 -0.072 0.000 0.776 196 G HN 0.256 nan 8.290 nan 0.000 0.541 197 I N 1.786 122.298 120.570 -0.098 0.000 2.420 197 I HA 0.199 4.369 4.170 -0.000 0.000 0.282 197 I C -0.330 175.763 176.117 -0.040 0.000 1.019 197 I CA -0.494 60.764 61.300 -0.071 0.000 1.130 197 I CB 1.903 39.842 38.000 -0.102 0.000 1.262 197 I HN -0.105 nan 8.210 nan 0.000 0.454 198 S N 3.842 119.534 115.700 -0.014 0.000 2.576 198 S HA 0.413 4.882 4.470 -0.000 0.000 0.276 198 S C 1.195 175.814 174.600 0.031 0.000 1.339 198 S CA 0.239 58.443 58.200 0.006 0.000 1.039 198 S CB 1.288 64.491 63.200 0.006 0.000 0.902 198 S HN 1.065 nan 8.310 nan 0.000 0.516 199 G N 1.367 110.195 108.800 0.047 0.000 2.184 199 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.264 199 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.264 199 G C -0.200 174.776 174.900 0.127 0.000 0.975 199 G CA 0.417 45.560 45.100 0.072 0.000 0.642 199 G HN 0.867 nan 8.290 nan 0.000 0.536 200 D N 0.012 120.497 120.400 0.141 0.000 2.549 200 D HA 0.810 5.450 4.640 -0.000 0.000 0.270 200 D C 0.459 176.866 176.300 0.178 0.000 1.181 200 D CA 0.056 54.199 54.000 0.238 0.000 1.070 200 D CB 1.279 42.236 40.800 0.261 0.000 1.154 200 D HN 1.064 nan 8.370 nan 0.000 0.602 201 S N -1.686 113.987 115.700 -0.045 0.000 2.661 201 S HA 0.276 4.746 4.470 -0.000 0.000 0.268 201 S C 0.081 174.101 174.600 -0.966 0.000 1.162 201 S CA -0.779 57.252 58.200 -0.282 0.000 0.817 201 S CB 0.614 63.750 63.200 -0.107 0.000 1.141 201 S HN 0.238 nan 8.310 nan 0.000 0.477 202 L N 0.772 121.477 121.223 -0.863 0.000 2.072 202 L HA 0.454 4.794 4.340 -0.000 0.000 0.205 202 L C 1.153 177.664 176.870 -0.598 0.000 1.079 202 L CA 1.677 55.988 54.840 -0.882 0.000 0.752 202 L CB -0.779 40.965 42.059 -0.526 0.000 0.906 202 L HN 0.728 nan 8.230 nan 0.000 0.436 203 R N -2.393 117.908 120.500 -0.330 0.000 2.799 203 R HA 0.479 4.819 4.340 -0.000 0.000 0.270 203 R C -1.135 175.254 176.300 0.148 0.000 1.010 203 R CA -0.526 55.559 56.100 -0.025 0.000 0.916 203 R CB 1.985 32.302 30.300 0.028 0.000 1.228 203 R HN -0.083 nan 8.270 nan 0.000 0.469 204 S N 0.786 116.637 115.700 0.252 0.000 2.557 204 S HA 0.333 4.802 4.470 -0.000 0.000 0.291 204 S C 0.485 175.135 174.600 0.083 0.000 1.116 204 S CA -0.611 57.700 58.200 0.184 0.000 0.992 204 S CB 1.399 64.693 63.200 0.157 0.000 1.028 204 S HN 0.655 nan 8.310 nan 0.000 0.484 205 M N 2.863 122.517 119.600 0.089 0.000 2.248 205 M HA 0.002 4.482 4.480 -0.000 0.000 0.265 205 M C 2.296 178.447 176.300 -0.249 0.000 1.079 205 M CA 1.249 56.569 55.300 0.034 0.000 1.150 205 M CB -0.390 32.365 32.600 0.260 0.000 1.366 205 M HN 0.811 nan 8.290 nan 0.000 0.433 206 S N -0.792 114.619 115.700 -0.482 0.000 2.447 206 S HA -0.092 4.378 4.470 -0.000 0.000 0.233 206 S C 0.558 174.756 174.600 -0.670 0.000 1.006 206 S CA 1.038 58.502 58.200 -1.226 0.000 0.957 206 S CB -0.077 62.391 63.200 -1.220 0.000 0.773 206 S HN 0.421 nan 8.310 nan 0.000 0.507 207 D N 0.629 120.823 120.400 -0.343 0.000 2.752 207 D HA 0.354 4.994 4.640 -0.000 0.000 0.242 207 D C -2.616 173.609 176.300 -0.125 0.000 1.295 207 D CA -1.749 52.118 54.000 -0.222 0.000 0.846 207 D CB 1.338 42.015 40.800 -0.206 0.000 1.454 207 D HN -0.074 nan 8.370 nan 0.000 0.535 208 P HA -0.009 nan 4.420 nan 0.000 0.218 208 P C 1.233 178.550 177.300 0.029 0.000 1.149 208 P CA 0.839 63.952 63.100 0.022 0.000 0.817 208 P CB 0.286 32.016 31.700 0.051 0.000 0.785 209 A N 0.182 123.008 122.820 0.011 0.000 2.121 209 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 209 A C 2.242 179.790 177.584 -0.059 0.000 1.154 209 A CA 1.395 53.443 52.037 0.019 0.000 0.679 209 A CB -1.160 17.868 19.000 0.048 0.000 0.795 209 A HN 0.151 nan 8.150 nan 0.000 0.458 210 K N -1.427 118.870 120.400 -0.171 0.000 2.160 210 K HA -0.187 4.133 4.320 -0.000 0.000 0.206 210 K C 0.325 176.652 176.600 -0.454 0.000 1.047 210 K CA 1.658 57.722 56.287 -0.371 0.000 0.930 210 K CB -0.248 31.912 32.500 -0.566 0.000 0.720 210 K HN 0.523 nan 8.250 nan 0.000 0.450 211 Y N -0.605 119.697 120.300 0.004 0.000 2.681 211 Y HA 0.298 4.848 4.550 -0.000 0.000 0.267 211 Y C 0.970 176.875 175.900 0.008 0.000 1.166 211 Y CA -0.144 57.958 58.100 0.003 0.000 1.209 211 Y CB 1.049 39.499 38.460 -0.015 0.000 1.161 211 Y HN 0.304 nan 8.280 nan 0.000 0.534 212 G N -0.385 108.481 108.800 0.109 0.000 2.175 212 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.244 212 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.244 212 G C -0.249 174.703 174.900 0.086 0.000 0.982 212 G CA -0.033 45.118 45.100 0.085 0.000 0.641 212 G HN 0.268 nan 8.290 nan 0.000 0.527 213 D N 1.475 121.938 120.400 0.104 0.000 2.229 213 D HA 0.515 5.155 4.640 -0.000 0.000 0.249 213 D C -2.053 174.322 176.300 0.124 0.000 1.027 213 D CA -1.378 52.689 54.000 0.112 0.000 0.923 213 D CB 1.494 42.368 40.800 0.124 0.000 1.174 213 D HN 0.144 nan 8.370 nan 0.000 0.443 214 P HA 0.081 nan 4.420 nan 0.000 0.269 214 P C -0.183 177.237 177.300 0.201 0.000 1.209 214 P CA -0.092 63.117 63.100 0.181 0.000 0.776 214 P CB 0.729 32.544 31.700 0.191 0.000 0.876 215 D N -0.924 119.637 120.400 0.268 0.000 2.540 215 D HA 0.098 4.738 4.640 -0.000 0.000 0.229 215 D C 0.026 176.632 176.300 0.510 0.000 1.250 215 D CA 0.089 54.279 54.000 0.318 0.000 0.817 215 D CB -0.299 40.698 40.800 0.327 0.000 1.060 215 D HN 0.404 nan 8.370 nan 0.000 0.508 216 H N -0.750 118.500 119.070 0.300 0.000 2.996 216 H HA 0.109 4.665 4.556 -0.000 0.000 0.368 216 H C -0.811 174.661 175.328 0.240 0.000 1.185 216 H CA -0.578 55.608 56.048 0.229 0.000 1.160 216 H CB 1.554 31.305 29.762 -0.018 0.000 1.820 216 H HN -0.163 nan 8.280 nan 0.000 0.547 217 Y N 2.698 122.899 120.300 -0.165 0.000 2.352 217 Y HA -0.210 4.340 4.550 -0.000 0.000 0.292 217 Y C 2.419 178.426 175.900 0.178 0.000 1.136 217 Y CA 2.224 60.376 58.100 0.085 0.000 1.227 217 Y CB 0.160 38.642 38.460 0.038 0.000 0.991 217 Y HN 0.566 nan 8.280 nan 0.000 0.545 218 S N -1.041 114.923 115.700 0.440 0.000 2.507 218 S HA -0.119 4.351 4.470 -0.000 0.000 0.235 218 S C 1.513 176.161 174.600 0.080 0.000 0.988 218 S CA 0.932 59.248 58.200 0.193 0.000 0.944 218 S CB -0.318 62.974 63.200 0.152 0.000 0.762 218 S HN 0.445 nan 8.310 nan 0.000 0.526 219 K N 1.395 121.873 120.400 0.130 0.000 2.387 219 K HA 0.153 4.473 4.320 -0.000 0.000 0.198 219 K C 0.613 177.259 176.600 0.077 0.000 1.022 219 K CA -0.367 55.977 56.287 0.096 0.000 1.128 219 K CB 0.262 32.849 32.500 0.145 0.000 0.853 219 K HN 0.550 nan 8.250 nan 0.000 0.523 220 R N 0.501 120.999 120.500 -0.003 0.000 2.698 220 R HA -0.056 4.284 4.340 -0.000 0.000 0.266 220 R C -0.660 175.658 176.300 0.030 0.000 1.026 220 R CA -0.186 55.903 56.100 -0.019 0.000 1.102 220 R CB 0.085 30.235 30.300 -0.251 0.000 0.978 220 R HN -0.046 nan 8.270 nan 0.000 0.436 221 Y N 2.202 122.487 120.300 -0.025 0.000 2.336 221 Y HA 0.122 4.671 4.550 -0.000 0.000 0.335 221 Y C 0.525 176.401 175.900 -0.042 0.000 1.046 221 Y CA 0.180 58.273 58.100 -0.011 0.000 1.198 221 Y CB 1.363 39.840 38.460 0.028 0.000 1.182 221 Y HN 0.836 nan 8.280 nan 0.000 0.502 222 T N 1.524 115.711 114.554 -0.611 0.000 3.085 222 T HA 0.375 4.725 4.350 -0.000 0.000 0.264 222 T C 0.888 175.234 174.700 -0.591 0.000 1.019 222 T CA 0.088 61.901 62.100 -0.478 0.000 0.910 222 T CB -0.286 68.413 68.868 -0.281 0.000 1.059 222 T HN 0.754 nan 8.240 nan 0.000 0.542 223 G N 1.687 109.791 108.800 -1.160 0.000 2.486 223 G HA2 0.377 4.337 3.960 -0.000 0.000 0.272 223 G HA3 0.377 4.337 3.960 -0.000 0.000 0.272 223 G C 0.915 175.649 174.900 -0.277 0.000 1.426 223 G CA 0.476 45.146 45.100 -0.717 0.000 1.058 223 G HN 0.437 nan 8.290 nan 0.000 0.531 224 T N -3.403 111.159 114.554 0.013 0.000 3.004 224 T HA 0.265 4.615 4.350 -0.000 0.000 0.266 224 T C 0.863 175.663 174.700 0.166 0.000 0.986 224 T CA -0.047 62.100 62.100 0.077 0.000 0.902 224 T CB 0.168 69.059 68.868 0.039 0.000 1.118 224 T HN 0.379 nan 8.240 nan 0.000 0.522 225 Q N 1.416 121.383 119.800 0.278 0.000 2.471 225 Q HA 0.319 4.659 4.340 -0.000 0.000 0.223 225 Q C 0.069 176.190 176.000 0.201 0.000 1.045 225 Q CA 0.596 56.522 55.803 0.205 0.000 0.956 225 Q CB 0.263 29.102 28.738 0.167 0.000 1.249 225 Q HN 0.343 nan 8.270 nan 0.000 0.549 226 D N 0.996 121.477 120.400 0.135 0.000 2.751 226 D HA -0.289 4.350 4.640 -0.000 0.000 0.233 226 D C -1.044 175.356 176.300 0.167 0.000 1.149 226 D CA 1.305 55.399 54.000 0.157 0.000 0.682 226 D CB -1.661 39.223 40.800 0.140 0.000 1.068 226 D HN 0.857 nan 8.370 nan 0.000 0.429 227 N N -1.310 117.472 118.700 0.136 0.000 2.721 227 N HA -0.224 4.516 4.740 -0.000 0.000 0.249 227 N C 0.817 176.400 175.510 0.123 0.000 1.072 227 N CA 0.814 53.933 53.050 0.116 0.000 0.710 227 N CB -1.219 37.336 38.487 0.112 0.000 0.993 227 N HN 0.945 nan 8.380 nan 0.000 0.547 228 G N -1.500 107.396 108.800 0.161 0.000 2.130 228 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.216 228 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.216 228 G C 0.678 175.719 174.900 0.234 0.000 0.999 228 G CA 0.445 45.637 45.100 0.153 0.000 0.686 228 G HN 1.384 nan 8.290 nan 0.000 0.515 229 G N -1.941 107.038 108.800 0.298 0.000 2.171 229 G HA2 0.002 3.961 3.960 -0.000 0.000 0.238 229 G HA3 0.002 3.961 3.960 -0.000 0.000 0.238 229 G C 1.754 176.771 174.900 0.195 0.000 1.039 229 G CA 1.470 46.744 45.100 0.289 0.000 0.759 229 G HN 2.170 nan 8.290 nan 0.000 0.501 230 V N -3.268 116.727 119.914 0.135 0.000 2.490 230 V HA -0.109 4.011 4.120 -0.000 0.000 0.250 230 V C 1.934 178.015 176.094 -0.021 0.000 1.061 230 V CA 2.643 64.972 62.300 0.048 0.000 1.064 230 V CB -0.614 31.196 31.823 -0.022 0.000 0.670 230 V HN 0.553 nan 8.190 nan 0.000 0.461 231 H N -1.021 118.143 119.070 0.158 0.000 2.575 231 H HA 0.437 4.993 4.556 -0.000 0.000 0.267 231 H C 1.830 177.224 175.328 0.110 0.000 0.966 231 H CA 0.863 56.994 56.048 0.139 0.000 1.165 231 H CB 0.356 30.176 29.762 0.097 0.000 1.433 231 H HN 0.430 nan 8.280 nan 0.000 0.544 232 I N -0.235 120.455 120.570 0.201 0.000 2.685 232 I HA -0.094 4.076 4.170 -0.000 0.000 0.251 232 I C 1.419 177.649 176.117 0.190 0.000 1.102 232 I CA 0.341 61.727 61.300 0.144 0.000 1.442 232 I CB 0.124 38.147 38.000 0.039 0.000 1.194 232 I HN 0.121 nan 8.210 nan 0.000 0.448 233 N N 0.856 119.697 118.700 0.235 0.000 2.512 233 N HA -0.090 4.650 4.740 -0.000 0.000 0.183 233 N C 1.889 177.619 175.510 0.367 0.000 1.073 233 N CA 1.186 54.425 53.050 0.315 0.000 0.911 233 N CB -0.198 38.478 38.487 0.315 0.000 0.964 233 N HN 0.345 nan 8.380 nan 0.000 0.447 234 S N -0.805 115.056 115.700 0.269 0.000 2.442 234 S HA -0.065 4.405 4.470 -0.000 0.000 0.236 234 S C 2.080 176.767 174.600 0.146 0.000 1.007 234 S CA 1.039 59.363 58.200 0.207 0.000 0.965 234 S CB -0.770 62.542 63.200 0.185 0.000 0.773 234 S HN 0.305 nan 8.310 nan 0.000 0.504 235 G N 1.742 110.636 108.800 0.157 0.000 2.448 235 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.219 235 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.219 235 G C 1.293 176.242 174.900 0.082 0.000 1.127 235 G CA 0.789 45.956 45.100 0.111 0.000 0.766 235 G HN 0.587 nan 8.290 nan 0.000 0.552 236 I N 0.686 121.331 120.570 0.126 0.000 2.179 236 I HA -0.152 4.018 4.170 -0.000 0.000 0.242 236 I C 2.418 178.499 176.117 -0.060 0.000 1.088 236 I CA 0.670 62.027 61.300 0.095 0.000 1.357 236 I CB -0.092 38.063 38.000 0.257 0.000 1.051 236 I HN 0.073 nan 8.210 nan 0.000 0.409 237 I N 0.510 121.004 120.570 -0.128 0.000 2.233 237 I HA -0.193 3.977 4.170 -0.000 0.000 0.243 237 I C 2.195 178.239 176.117 -0.122 0.000 1.093 237 I CA 1.311 62.512 61.300 -0.165 0.000 1.380 237 I CB -1.813 36.092 38.000 -0.158 0.000 1.067 237 I HN 0.253 nan 8.210 nan 0.000 0.413 238 N N 1.541 120.204 118.700 -0.060 0.000 2.061 238 N HA -0.254 4.486 4.740 -0.000 0.000 0.193 238 N C 1.828 177.295 175.510 -0.073 0.000 1.030 238 N CA 1.508 54.532 53.050 -0.043 0.000 0.856 238 N CB -0.401 38.100 38.487 0.025 0.000 1.023 238 N HN 0.298 nan 8.380 nan 0.000 0.424 239 K N 0.954 121.298 120.400 -0.094 0.000 2.032 239 K HA -0.009 4.311 4.320 -0.000 0.000 0.209 239 K C 1.805 178.302 176.600 -0.173 0.000 1.048 239 K CA 1.574 57.769 56.287 -0.154 0.000 0.927 239 K CB -0.630 31.761 32.500 -0.182 0.000 0.712 239 K HN 0.140 nan 8.250 nan 0.000 0.441 240 A N 0.440 123.125 122.820 -0.225 0.000 1.902 240 A HA -0.044 4.276 4.320 -0.000 0.000 0.217 240 A C 2.384 179.788 177.584 -0.301 0.000 1.181 240 A CA 2.039 53.864 52.037 -0.355 0.000 0.623 240 A CB -1.083 17.529 19.000 -0.648 0.000 0.818 240 A HN 0.470 nan 8.150 nan 0.000 0.443 241 A N -1.487 121.186 122.820 -0.244 0.000 1.898 241 A HA -0.090 4.230 4.320 -0.000 0.000 0.216 241 A C 2.135 179.569 177.584 -0.249 0.000 1.181 241 A CA 1.603 53.493 52.037 -0.246 0.000 0.620 241 A CB -0.854 17.916 19.000 -0.384 0.000 0.819 241 A HN 0.749 nan 8.150 nan 0.000 0.442 242 Y N 0.684 120.739 120.300 -0.407 0.000 2.165 242 Y HA -0.216 4.334 4.550 -0.000 0.000 0.286 242 Y C 1.927 177.500 175.900 -0.545 0.000 1.155 242 Y CA 2.005 59.681 58.100 -0.706 0.000 1.164 242 Y CB -0.322 37.738 38.460 -0.668 0.000 0.978 242 Y HN 0.225 nan 8.280 nan 0.000 0.513 243 L N -0.368 120.661 121.223 -0.323 0.000 2.046 243 L HA -0.246 4.094 4.340 -0.000 0.000 0.208 243 L C 2.453 179.119 176.870 -0.341 0.000 1.077 243 L CA 1.591 56.226 54.840 -0.340 0.000 0.747 243 L CB -0.650 41.301 42.059 -0.179 0.000 0.896 243 L HN 0.268 nan 8.230 nan 0.000 0.432 244 I N -0.908 119.509 120.570 -0.255 0.000 2.194 244 I HA -0.365 3.804 4.170 -0.000 0.000 0.246 244 I C 2.820 178.817 176.117 -0.200 0.000 1.093 244 I CA 1.625 62.828 61.300 -0.162 0.000 1.355 244 I CB -0.300 37.679 38.000 -0.036 0.000 1.046 244 I HN 0.223 nan 8.210 nan 0.000 0.413 245 S N -0.372 115.152 115.700 -0.292 0.000 2.336 245 S HA -0.119 4.351 4.470 -0.000 0.000 0.216 245 S C 1.955 176.336 174.600 -0.365 0.000 1.032 245 S CA 0.997 59.038 58.200 -0.265 0.000 0.973 245 S CB 0.038 63.111 63.200 -0.211 0.000 0.888 245 S HN 0.354 nan 8.310 nan 0.000 0.455 246 Q N 0.223 119.630 119.800 -0.655 0.000 2.376 246 Q HA 0.306 4.646 4.340 -0.000 0.000 0.206 246 Q C 1.268 176.989 176.000 -0.465 0.000 0.921 246 Q CA 0.668 56.092 55.803 -0.632 0.000 0.911 246 Q CB -0.106 27.958 28.738 -1.124 0.000 1.032 246 Q HN 0.625 nan 8.270 nan 0.000 0.510 247 G N -0.151 108.376 108.800 -0.456 0.000 2.795 247 G HA2 0.152 4.112 3.960 -0.000 0.000 0.664 247 G HA3 0.152 4.112 3.960 -0.000 0.000 0.664 247 G C -0.001 174.775 174.900 -0.207 0.000 1.381 247 G CA -0.089 44.855 45.100 -0.259 0.000 0.853 247 G HN 0.717 nan 8.290 nan 0.000 0.545 248 G N -2.343 106.396 108.800 -0.100 0.000 2.356 248 G HA2 0.661 4.621 3.960 -0.000 0.000 0.300 248 G HA3 0.661 4.621 3.960 -0.000 0.000 0.300 248 G C -0.783 174.119 174.900 0.003 0.000 1.331 248 G CA 0.589 45.669 45.100 -0.033 0.000 0.905 248 G HN 1.706 nan 8.290 nan 0.000 0.587 249 T N 0.131 114.702 114.554 0.028 0.000 2.792 249 T HA 0.665 5.015 4.350 -0.000 0.000 0.280 249 T C -1.127 173.627 174.700 0.091 0.000 0.990 249 T CA -0.215 61.912 62.100 0.045 0.000 0.960 249 T CB 1.348 70.225 68.868 0.015 0.000 0.939 249 T HN 0.914 nan 8.240 nan 0.000 0.439 250 H N 1.639 120.698 119.070 -0.018 0.000 3.096 250 H HA 0.306 4.861 4.556 -0.000 0.000 0.335 250 H C -0.903 174.458 175.328 0.056 0.000 0.990 250 H CA -0.830 55.186 56.048 -0.053 0.000 1.393 250 H CB 0.137 29.903 29.762 0.006 0.000 1.742 250 H HN 0.678 nan 8.280 nan 0.000 0.501 251 Y N 3.223 123.331 120.300 -0.320 0.000 3.396 251 Y HA -0.254 4.296 4.550 -0.000 0.000 0.214 251 Y C 1.689 177.539 175.900 -0.083 0.000 1.203 251 Y CA 1.904 59.876 58.100 -0.215 0.000 1.401 251 Y CB -1.534 36.782 38.460 -0.241 0.000 1.409 251 Y HN 1.149 nan 8.280 nan 0.000 0.594 252 G N -2.134 106.683 108.800 0.029 0.000 2.179 252 G HA2 -0.242 3.717 3.960 -0.000 0.000 0.260 252 G HA3 -0.242 3.717 3.960 -0.000 0.000 0.260 252 G C -0.119 174.813 174.900 0.052 0.000 0.977 252 G CA -0.044 45.077 45.100 0.036 0.000 0.641 252 G HN 0.660 nan 8.290 nan 0.000 0.533 253 V N 1.382 121.344 119.914 0.081 0.000 2.383 253 V HA 0.634 4.754 4.120 -0.000 0.000 0.275 253 V C 0.581 176.714 176.094 0.066 0.000 1.036 253 V CA -0.259 62.090 62.300 0.081 0.000 0.889 253 V CB 1.658 33.550 31.823 0.115 0.000 0.985 253 V HN 0.284 nan 8.190 nan 0.000 0.459 254 S N 3.843 119.566 115.700 0.039 0.000 2.480 254 S HA 0.660 5.130 4.470 -0.000 0.000 0.286 254 S C -0.290 174.314 174.600 0.007 0.000 1.180 254 S CA -0.456 57.755 58.200 0.019 0.000 1.075 254 S CB 1.453 64.657 63.200 0.007 0.000 0.996 254 S HN 0.504 nan 8.310 nan 0.000 0.487 255 V N 3.832 123.738 119.914 -0.013 0.000 2.588 255 V HA 0.387 4.507 4.120 -0.000 0.000 0.304 255 V C -0.343 175.713 176.094 -0.063 0.000 1.042 255 V CA -0.855 61.423 62.300 -0.036 0.000 0.877 255 V CB 1.945 33.736 31.823 -0.053 0.000 0.996 255 V HN 0.634 nan 8.190 nan 0.000 0.425 256 V N 3.733 123.611 119.914 -0.061 0.000 2.408 256 V HA 0.458 4.578 4.120 -0.000 0.000 0.267 256 V C 1.114 177.148 176.094 -0.100 0.000 1.047 256 V CA -0.073 62.183 62.300 -0.073 0.000 0.937 256 V CB 1.176 32.966 31.823 -0.056 0.000 0.999 256 V HN 1.014 nan 8.190 nan 0.000 0.472 257 G N 4.316 113.039 108.800 -0.128 0.000 2.406 257 G HA2 0.394 4.354 3.960 -0.000 0.000 0.251 257 G HA3 0.394 4.354 3.960 -0.000 0.000 0.251 257 G C 0.628 175.450 174.900 -0.131 0.000 1.271 257 G CA -0.345 44.657 45.100 -0.164 0.000 0.859 257 G HN 0.980 nan 8.290 nan 0.000 0.540 258 I N 0.184 120.675 120.570 -0.131 0.000 4.082 258 I HA 0.541 4.710 4.170 -0.000 0.000 0.337 258 I C 0.796 176.851 176.117 -0.103 0.000 1.352 258 I CA 0.015 61.243 61.300 -0.120 0.000 1.097 258 I CB -0.174 37.740 38.000 -0.143 0.000 1.048 258 I HN 0.862 nan 8.210 nan 0.000 0.393 259 G N 1.858 110.597 108.800 -0.102 0.000 2.629 259 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.686 259 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.686 259 G C 0.014 174.884 174.900 -0.051 0.000 1.232 259 G CA -0.410 44.644 45.100 -0.076 0.000 0.803 259 G HN 0.271 nan 8.290 nan 0.000 0.638 260 R N -0.185 120.279 120.500 -0.061 0.000 2.115 260 R HA -0.017 4.323 4.340 -0.000 0.000 0.230 260 R C 2.157 178.461 176.300 0.008 0.000 1.111 260 R CA 1.652 57.716 56.100 -0.061 0.000 0.976 260 R CB -0.139 30.038 30.300 -0.205 0.000 0.870 260 R HN 0.655 nan 8.270 nan 0.000 0.445 261 D N 0.760 121.176 120.400 0.026 0.000 2.097 261 D HA -0.129 4.510 4.640 -0.000 0.000 0.197 261 D C 1.535 177.911 176.300 0.127 0.000 0.984 261 D CA 1.362 55.405 54.000 0.072 0.000 0.826 261 D CB 0.245 41.075 40.800 0.049 0.000 0.973 261 D HN 0.005 nan 8.370 nan 0.000 0.460 262 K N -0.426 120.035 120.400 0.102 0.000 2.057 262 K HA -0.109 4.210 4.320 -0.000 0.000 0.207 262 K C 2.085 178.804 176.600 0.199 0.000 1.049 262 K CA 0.840 57.215 56.287 0.148 0.000 0.931 262 K CB -0.278 32.204 32.500 -0.031 0.000 0.714 262 K HN 0.147 nan 8.250 nan 0.000 0.440 263 L N 0.960 122.270 121.223 0.145 0.000 2.013 263 L HA -0.138 4.202 4.340 -0.000 0.000 0.212 263 L C 2.127 179.167 176.870 0.282 0.000 1.073 263 L CA 2.237 57.199 54.840 0.203 0.000 0.753 263 L CB -1.052 41.050 42.059 0.070 0.000 0.890 263 L HN 0.214 nan 8.230 nan 0.000 0.432 264 G N -0.996 107.939 108.800 0.225 0.000 2.418 264 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.217 264 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.217 264 G C 1.705 176.955 174.900 0.583 0.000 1.158 264 G CA 0.905 46.227 45.100 0.371 0.000 0.771 264 G HN 0.424 nan 8.290 nan 0.000 0.545 265 K N -0.222 120.456 120.400 0.464 0.000 2.057 265 K HA 0.077 4.397 4.320 -0.000 0.000 0.206 265 K C 2.470 179.303 176.600 0.387 0.000 1.050 265 K CA 0.841 57.386 56.287 0.430 0.000 0.935 265 K CB -0.218 32.474 32.500 0.320 0.000 0.715 265 K HN 0.314 nan 8.250 nan 0.000 0.439 266 I N -0.046 120.743 120.570 0.365 0.000 2.226 266 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 266 I C 1.890 178.128 176.117 0.202 0.000 1.100 266 I CA 1.382 62.839 61.300 0.261 0.000 1.374 266 I CB -0.149 37.995 38.000 0.241 0.000 1.057 266 I HN 0.047 nan 8.210 nan 0.000 0.413 267 F N -0.744 119.358 119.950 0.253 0.000 2.293 267 F HA -0.176 4.351 4.527 -0.000 0.000 0.297 267 F C 2.348 178.366 175.800 0.364 0.000 1.089 267 F CA 1.087 59.249 58.000 0.270 0.000 1.377 267 F CB -0.564 38.546 39.000 0.184 0.000 1.051 267 F HN 0.009 nan 8.300 nan 0.000 0.511 268 Y N 0.839 121.415 120.300 0.460 0.000 2.274 268 Y HA -0.196 4.354 4.550 -0.000 0.000 0.290 268 Y C 2.633 178.576 175.900 0.070 0.000 1.145 268 Y CA 1.610 59.797 58.100 0.145 0.000 1.203 268 Y CB -0.304 38.050 38.460 -0.176 0.000 0.984 268 Y HN -0.064 nan 8.280 nan 0.000 0.533 269 R N -0.096 120.497 120.500 0.155 0.000 2.075 269 R HA -0.048 4.292 4.340 -0.000 0.000 0.226 269 R C 2.380 178.662 176.300 -0.032 0.000 1.114 269 R CA 1.121 57.237 56.100 0.028 0.000 0.972 269 R CB -0.488 29.879 30.300 0.112 0.000 0.869 269 R HN 0.342 nan 8.270 nan 0.000 0.437 270 A N 1.340 124.186 122.820 0.043 0.000 1.877 270 A HA -0.177 4.143 4.320 -0.000 0.000 0.216 270 A C 2.039 179.614 177.584 -0.015 0.000 1.186 270 A CA 1.375 53.449 52.037 0.062 0.000 0.620 270 A CB -0.701 18.271 19.000 -0.048 0.000 0.822 270 A HN 0.395 nan 8.150 nan 0.000 0.443 271 L N 0.442 121.644 121.223 -0.035 0.000 2.012 271 L HA -0.149 4.191 4.340 -0.000 0.000 0.210 271 L C 2.566 179.317 176.870 -0.198 0.000 1.073 271 L CA 3.050 57.844 54.840 -0.077 0.000 0.748 271 L CB -0.802 41.206 42.059 -0.086 0.000 0.891 271 L HN 0.545 nan 8.230 nan 0.000 0.431 272 T N -4.904 109.440 114.554 -0.349 0.000 3.065 272 T HA 0.055 4.405 4.350 -0.000 0.000 0.252 272 T C 1.571 176.093 174.700 -0.296 0.000 1.099 272 T CA 0.313 62.196 62.100 -0.361 0.000 1.063 272 T CB 0.152 68.689 68.868 -0.552 0.000 0.948 272 T HN 0.329 nan 8.240 nan 0.000 0.506 273 Q N -0.890 118.701 119.800 -0.348 0.000 2.342 273 Q HA 0.303 4.642 4.340 -0.000 0.000 0.261 273 Q C 0.453 176.065 176.000 -0.646 0.000 0.841 273 Q CA 0.531 56.013 55.803 -0.535 0.000 0.969 273 Q CB 0.540 28.822 28.738 -0.760 0.000 1.136 273 Q HN 0.648 nan 8.270 nan 0.000 0.528 274 Y N -0.547 119.704 120.300 -0.082 0.000 2.432 274 Y HA 0.331 4.881 4.550 -0.000 0.000 0.252 274 Y C 0.582 176.443 175.900 -0.066 0.000 1.097 274 Y CA -0.297 57.760 58.100 -0.072 0.000 1.250 274 Y CB 1.066 39.478 38.460 -0.081 0.000 1.245 274 Y HN -0.133 nan 8.280 nan 0.000 0.522 275 L N 1.312 122.558 121.223 0.038 0.000 2.371 275 L HA 0.373 4.713 4.340 -0.000 0.000 0.272 275 L C 0.690 177.558 176.870 -0.003 0.000 1.124 275 L CA -0.331 54.523 54.840 0.023 0.000 0.816 275 L CB 1.090 43.160 42.059 0.018 0.000 1.129 275 L HN 0.121 nan 8.230 nan 0.000 0.448 276 T N -1.281 113.273 114.554 0.001 0.000 2.927 276 T HA 0.436 4.786 4.350 -0.000 0.000 0.286 276 T C -2.175 172.517 174.700 -0.013 0.000 1.040 276 T CA -1.956 60.138 62.100 -0.009 0.000 1.010 276 T CB 1.881 70.748 68.868 -0.002 0.000 1.177 276 T HN 0.230 nan 8.240 nan 0.000 0.546 277 P HA -0.009 nan 4.420 nan 0.000 0.216 277 P C 1.136 178.424 177.300 -0.020 0.000 1.150 277 P CA 1.280 64.365 63.100 -0.026 0.000 0.837 277 P CB -0.108 31.579 31.700 -0.021 0.000 0.786 278 T N -5.522 109.027 114.554 -0.008 0.000 3.215 278 T HA 0.276 4.626 4.350 -0.000 0.000 0.271 278 T C 0.474 175.180 174.700 0.010 0.000 1.012 278 T CA -0.420 61.679 62.100 -0.001 0.000 0.899 278 T CB -0.741 68.126 68.868 -0.001 0.000 1.089 278 T HN -0.205 nan 8.240 nan 0.000 0.552 279 S N 3.965 119.675 115.700 0.017 0.000 2.558 279 S HA 0.265 4.735 4.470 -0.000 0.000 0.288 279 S C 0.633 175.274 174.600 0.068 0.000 1.318 279 S CA -0.435 57.786 58.200 0.034 0.000 1.056 279 S CB 0.122 63.346 63.200 0.039 0.000 0.853 279 S HN 0.885 nan 8.310 nan 0.000 0.505 280 N N 0.853 119.597 118.700 0.074 0.000 2.741 280 N HA 0.393 5.133 4.740 -0.000 0.000 0.310 280 N C 0.409 176.069 175.510 0.250 0.000 1.295 280 N CA -0.947 52.173 53.050 0.118 0.000 0.893 280 N CB -0.256 38.254 38.487 0.038 0.000 1.247 280 N HN 0.273 nan 8.380 nan 0.000 0.596 281 F N -0.160 119.807 119.950 0.028 0.000 2.095 281 F HA -0.120 4.407 4.527 -0.000 0.000 0.298 281 F C 2.724 178.453 175.800 -0.119 0.000 1.104 281 F CA 1.149 59.148 58.000 -0.000 0.000 1.232 281 F CB -1.299 37.713 39.000 0.019 0.000 0.987 281 F HN 0.560 nan 8.300 nan 0.000 0.475 282 S N -0.542 115.193 115.700 0.060 0.000 2.374 282 S HA -0.262 4.208 4.470 -0.000 0.000 0.227 282 S C 2.002 176.531 174.600 -0.119 0.000 1.037 282 S CA 1.666 59.817 58.200 -0.082 0.000 1.024 282 S CB -0.251 62.906 63.200 -0.072 0.000 0.861 282 S HN 0.498 nan 8.310 nan 0.000 0.456 283 Q N -0.163 119.602 119.800 -0.058 0.000 2.167 283 Q HA -0.055 4.285 4.340 -0.000 0.000 0.202 283 Q C 2.208 178.136 176.000 -0.120 0.000 0.970 283 Q CA 1.277 57.034 55.803 -0.076 0.000 0.855 283 Q CB -0.261 28.462 28.738 -0.026 0.000 0.911 283 Q HN 0.501 nan 8.270 nan 0.000 0.438 284 L N 0.964 122.128 121.223 -0.098 0.000 2.046 284 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 284 L C 2.373 178.988 176.870 -0.426 0.000 1.077 284 L CA 1.786 56.532 54.840 -0.156 0.000 0.747 284 L CB -0.395 41.651 42.059 -0.021 0.000 0.896 284 L HN 0.045 nan 8.230 nan 0.000 0.432 285 R N -0.280 119.812 120.500 -0.681 0.000 2.094 285 R HA -0.214 4.126 4.340 -0.000 0.000 0.239 285 R C 2.184 178.130 176.300 -0.590 0.000 1.137 285 R CA 1.775 57.195 56.100 -1.134 0.000 0.943 285 R CB -0.603 29.156 30.300 -0.901 0.000 0.850 285 R HN 0.528 nan 8.270 nan 0.000 0.433 286 A N 0.709 123.304 122.820 -0.374 0.000 1.908 286 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 286 A C 2.406 179.804 177.584 -0.310 0.000 1.181 286 A CA 1.934 53.801 52.037 -0.283 0.000 0.627 286 A CB -0.911 17.961 19.000 -0.214 0.000 0.818 286 A HN 0.607 nan 8.150 nan 0.000 0.445 287 A N -0.200 122.449 122.820 -0.286 0.000 1.877 287 A HA 0.127 4.447 4.320 -0.000 0.000 0.216 287 A C 2.545 179.981 177.584 -0.246 0.000 1.186 287 A CA 2.330 54.217 52.037 -0.250 0.000 0.620 287 A CB -1.122 17.831 19.000 -0.079 0.000 0.822 287 A HN 1.124 nan 8.150 nan 0.000 0.443 288 A N -0.678 121.961 122.820 -0.302 0.000 1.902 288 A HA -0.001 4.319 4.320 -0.000 0.000 0.217 288 A C 2.249 179.729 177.584 -0.173 0.000 1.181 288 A CA 1.825 53.686 52.037 -0.292 0.000 0.623 288 A CB -0.975 17.805 19.000 -0.366 0.000 0.818 288 A HN 0.401 nan 8.150 nan 0.000 0.443 289 V N -0.226 119.570 119.914 -0.197 0.000 2.295 289 V HA -0.279 3.841 4.120 -0.000 0.000 0.246 289 V C 2.756 178.769 176.094 -0.135 0.000 1.049 289 V CA 2.371 64.594 62.300 -0.128 0.000 1.024 289 V CB -0.741 30.997 31.823 -0.141 0.000 0.648 289 V HN 0.672 nan 8.190 nan 0.000 0.447 290 Q N 0.386 120.041 119.800 -0.242 0.000 2.084 290 Q HA -0.157 4.183 4.340 -0.000 0.000 0.202 290 Q C 2.348 178.254 176.000 -0.156 0.000 0.978 290 Q CA 2.291 57.914 55.803 -0.300 0.000 0.844 290 Q CB -0.482 27.842 28.738 -0.690 0.000 0.898 290 Q HN 0.642 nan 8.270 nan 0.000 0.426 291 S N -0.040 115.612 115.700 -0.080 0.000 2.368 291 S HA -0.086 4.384 4.470 -0.000 0.000 0.224 291 S C 1.920 176.554 174.600 0.057 0.000 1.029 291 S CA 0.915 59.158 58.200 0.073 0.000 0.988 291 S CB -0.553 62.707 63.200 0.100 0.000 0.838 291 S HN 0.584 nan 8.310 nan 0.000 0.462 292 A N 1.511 124.376 122.820 0.074 0.000 1.902 292 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 292 A C 2.319 179.990 177.584 0.145 0.000 1.181 292 A CA 2.028 54.182 52.037 0.196 0.000 0.623 292 A CB -1.388 17.721 19.000 0.182 0.000 0.818 292 A HN 0.470 nan 8.150 nan 0.000 0.443 293 T N 0.464 115.051 114.554 0.054 0.000 2.652 293 T HA -0.157 4.193 4.350 -0.000 0.000 0.267 293 T C 1.527 176.228 174.700 0.003 0.000 1.039 293 T CA 1.696 63.811 62.100 0.025 0.000 1.153 293 T CB -0.507 68.350 68.868 -0.019 0.000 0.863 293 T HN 0.487 nan 8.240 nan 0.000 0.428 294 D N 0.920 121.316 120.400 -0.007 0.000 2.123 294 D HA -0.027 4.613 4.640 -0.000 0.000 0.196 294 D C 2.090 178.337 176.300 -0.089 0.000 0.992 294 D CA 0.843 54.835 54.000 -0.013 0.000 0.833 294 D CB -0.357 40.467 40.800 0.040 0.000 0.954 294 D HN 0.309 nan 8.370 nan 0.000 0.455 295 L N -1.246 119.865 121.223 -0.187 0.000 2.127 295 L HA -0.086 4.253 4.340 -0.000 0.000 0.203 295 L C 1.409 177.888 176.870 -0.651 0.000 1.080 295 L CA 0.859 55.394 54.840 -0.508 0.000 0.768 295 L CB 0.007 41.589 42.059 -0.796 0.000 0.924 295 L HN 0.077 nan 8.230 nan 0.000 0.444 296 Y N -0.891 119.425 120.300 0.027 0.000 2.471 296 Y HA 0.477 5.027 4.550 -0.000 0.000 0.249 296 Y C 0.943 176.850 175.900 0.012 0.000 1.116 296 Y CA -0.035 58.077 58.100 0.019 0.000 1.240 296 Y CB 0.618 39.090 38.460 0.020 0.000 1.251 296 Y HN 0.075 nan 8.280 nan 0.000 0.527 297 G N 0.322 109.185 108.800 0.105 0.000 2.650 297 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.686 297 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.686 297 G C 0.663 175.599 174.900 0.061 0.000 1.205 297 G CA -0.154 44.986 45.100 0.065 0.000 0.781 297 G HN 0.291 nan 8.290 nan 0.000 0.648 298 S N -0.913 114.805 115.700 0.031 0.000 2.399 298 S HA -0.083 4.387 4.470 -0.000 0.000 0.231 298 S C 2.095 176.708 174.600 0.021 0.000 1.022 298 S CA 2.662 60.873 58.200 0.018 0.000 0.983 298 S CB -0.295 62.907 63.200 0.004 0.000 0.803 298 S HN 2.264 nan 8.310 nan 0.000 0.480 299 T N 0.541 115.110 114.554 0.024 0.000 3.223 299 T HA 0.401 4.751 4.350 -0.000 0.000 0.259 299 T C 0.499 175.213 174.700 0.024 0.000 1.015 299 T CA 0.022 62.133 62.100 0.019 0.000 0.908 299 T CB -0.244 68.632 68.868 0.014 0.000 1.054 299 T HN 0.470 nan 8.240 nan 0.000 0.567 300 S N 0.399 116.122 115.700 0.039 0.000 2.645 300 S HA 0.264 4.734 4.470 -0.000 0.000 0.266 300 S C 1.322 175.926 174.600 0.008 0.000 1.258 300 S CA -0.519 57.702 58.200 0.035 0.000 0.990 300 S CB 1.543 64.794 63.200 0.085 0.000 0.967 300 S HN 0.208 nan 8.310 nan 0.000 0.556 301 Q N 0.654 120.442 119.800 -0.019 0.000 2.119 301 Q HA -0.096 4.244 4.340 -0.000 0.000 0.201 301 Q C 1.615 177.584 176.000 -0.051 0.000 0.972 301 Q CA 2.048 57.828 55.803 -0.037 0.000 0.847 301 Q CB -0.653 28.052 28.738 -0.055 0.000 0.903 301 Q HN 0.868 nan 8.270 nan 0.000 0.433 302 E N -0.653 119.494 120.200 -0.088 0.000 2.033 302 E HA -0.168 4.182 4.350 -0.000 0.000 0.199 302 E C 1.982 178.581 176.600 -0.002 0.000 1.011 302 E CA 1.759 58.092 56.400 -0.111 0.000 0.815 302 E CB -0.487 29.051 29.700 -0.270 0.000 0.755 302 E HN 0.196 nan 8.360 nan 0.000 0.451 303 V N 0.973 120.911 119.914 0.039 0.000 2.332 303 V HA -0.327 3.792 4.120 -0.000 0.000 0.248 303 V C 2.213 178.324 176.094 0.029 0.000 1.055 303 V CA 1.918 64.244 62.300 0.043 0.000 1.038 303 V CB -0.927 30.920 31.823 0.040 0.000 0.651 303 V HN 0.397 nan 8.190 nan 0.000 0.450 304 A N -0.297 122.532 122.820 0.015 0.000 1.908 304 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 304 A C 2.464 180.056 177.584 0.014 0.000 1.181 304 A CA 2.496 54.539 52.037 0.011 0.000 0.627 304 A CB -0.685 18.315 19.000 0.000 0.000 0.818 304 A HN 0.553 nan 8.150 nan 0.000 0.445 305 S N -0.518 115.182 115.700 0.000 0.000 2.387 305 S HA -0.077 4.393 4.470 -0.000 0.000 0.226 305 S C 1.882 176.497 174.600 0.027 0.000 1.026 305 S CA 1.136 59.332 58.200 -0.008 0.000 0.972 305 S CB -0.505 62.671 63.200 -0.041 0.000 0.814 305 S HN 0.334 nan 8.310 nan 0.000 0.477 306 V N 2.489 122.442 119.914 0.064 0.000 2.252 306 V HA -0.274 3.846 4.120 -0.000 0.000 0.249 306 V C 2.360 178.589 176.094 0.225 0.000 1.056 306 V CA 1.823 64.218 62.300 0.158 0.000 1.022 306 V CB -0.641 31.282 31.823 0.168 0.000 0.641 306 V HN 0.442 nan 8.190 nan 0.000 0.445 307 K N -0.676 119.813 120.400 0.149 0.000 2.063 307 K HA -0.226 4.093 4.320 -0.000 0.000 0.208 307 K C 2.344 179.017 176.600 0.121 0.000 1.048 307 K CA 1.472 57.840 56.287 0.134 0.000 0.928 307 K CB -0.248 32.289 32.500 0.060 0.000 0.713 307 K HN 0.416 nan 8.250 nan 0.000 0.442 308 Q N -0.106 119.738 119.800 0.073 0.000 2.119 308 Q HA -0.077 4.263 4.340 -0.000 0.000 0.201 308 Q C 2.129 178.153 176.000 0.040 0.000 0.972 308 Q CA 1.520 57.354 55.803 0.051 0.000 0.847 308 Q CB -0.172 28.580 28.738 0.024 0.000 0.903 308 Q HN 0.334 nan 8.270 nan 0.000 0.433 309 A N -0.370 122.448 122.820 -0.004 0.000 1.929 309 A HA -0.086 4.233 4.320 -0.000 0.000 0.216 309 A C 1.850 179.327 177.584 -0.178 0.000 1.176 309 A CA 0.708 52.679 52.037 -0.110 0.000 0.628 309 A CB -0.633 18.234 19.000 -0.222 0.000 0.816 309 A HN 0.246 nan 8.150 nan 0.000 0.444 310 F N 0.754 120.708 119.950 0.006 0.000 2.186 310 F HA -0.141 4.386 4.527 -0.000 0.000 0.299 310 F C 2.014 177.806 175.800 -0.013 0.000 1.090 310 F CA 1.600 59.589 58.000 -0.019 0.000 1.307 310 F CB -0.282 38.693 39.000 -0.042 0.000 1.019 310 F HN 0.187 nan 8.300 nan 0.000 0.489 311 D N 0.022 120.513 120.400 0.151 0.000 2.144 311 D HA -0.128 4.512 4.640 -0.000 0.000 0.199 311 D C 2.327 178.696 176.300 0.116 0.000 0.984 311 D CA 1.338 55.402 54.000 0.107 0.000 0.834 311 D CB -0.550 40.303 40.800 0.090 0.000 0.955 311 D HN 0.232 nan 8.370 nan 0.000 0.465 312 A N 0.549 123.442 122.820 0.122 0.000 1.969 312 A HA -0.100 4.220 4.320 -0.000 0.000 0.218 312 A C 2.117 179.880 177.584 0.298 0.000 1.169 312 A CA 1.446 53.618 52.037 0.225 0.000 0.635 312 A CB -0.382 18.760 19.000 0.237 0.000 0.810 312 A HN 0.242 nan 8.150 nan 0.000 0.445 313 V N -3.880 116.103 119.914 0.115 0.000 3.577 313 V HA 0.543 4.662 4.120 -0.000 0.000 0.294 313 V C 1.191 177.000 176.094 -0.475 0.000 1.317 313 V CA 0.461 62.737 62.300 -0.039 0.000 1.169 313 V CB -0.922 30.896 31.823 -0.008 0.000 1.011 313 V HN 1.399 nan 8.190 nan 0.000 0.426 314 G N -0.042 108.588 108.800 -0.283 0.000 2.136 314 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.242 314 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.242 314 G C -0.020 174.813 174.900 -0.110 0.000 0.989 314 G CA 0.064 45.022 45.100 -0.236 0.000 0.682 314 G HN 0.826 nan 8.290 nan 0.000 0.522 315 V N 0.486 120.362 119.914 -0.062 0.000 2.333 315 V HA 0.607 4.727 4.120 -0.000 0.000 0.274 315 V C 0.496 176.557 176.094 -0.055 0.000 1.028 315 V CA -0.226 62.005 62.300 -0.114 0.000 0.851 315 V CB 1.407 33.272 31.823 0.069 0.000 1.000 315 V HN 0.344 nan 8.190 nan 0.000 0.456 316 K N 0.000 120.332 120.400 -0.114 0.000 2.780 316 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 316 K CA 0.000 56.245 56.287 -0.071 0.000 0.838 316 K CB 0.000 32.478 32.500 -0.037 0.000 1.064 316 K HN 0.000 nan 8.250 nan 0.000 0.543