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 2a77_1_L DATA FIRST_RESID 1 DATA SEQUENCE DVLMTQSPLS LPVSLGDQAS IScRCSQSIV KSNGHTYLEW YLQKPGKSPK DATA SEQUENCE LLIYKVSNRF SGVPDRFSGS GSGTDFTLRI SRVEAEDLGV YYcFQGSHIP DATA SEQUENCE WTFGGGTKLE SKRADAAPTV SIFPPSSEQL TSGGASVVcF LNNFYPKDIN DATA SEQUENCE VKWKIDGSER QNGVLNSWTD QDSKDSTYSM SSTLTLTKDE YERHNSYTcE DATA SEQUENCE ATHKXXTSPI VKSFNR 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.304 176.300 0.007 0.000 2.045 1 D CA 0.000 53.999 54.000 -0.002 0.000 0.868 1 D CB 0.000 40.802 40.800 0.004 0.000 0.688 2 V N 1.754 121.677 119.914 0.015 0.000 2.405 2 V HA 0.180 4.299 4.120 -0.003 0.000 0.264 2 V C 0.572 176.673 176.094 0.012 0.000 1.048 2 V CA -0.466 61.845 62.300 0.019 0.000 0.966 2 V CB 0.692 32.532 31.823 0.028 0.000 1.015 2 V HN 0.425 nan 8.190 nan 0.000 0.477 3 L N 6.869 128.107 121.223 0.024 0.000 2.305 3 L HA 0.459 4.797 4.340 -0.003 0.000 0.281 3 L C -0.432 176.460 176.870 0.037 0.000 1.085 3 L CA -0.259 54.602 54.840 0.035 0.000 0.813 3 L CB 1.204 43.286 42.059 0.038 0.000 1.157 3 L HN 0.554 nan 8.230 nan 0.000 0.436 4 M N 4.693 124.319 119.600 0.043 0.000 2.072 4 M HA 0.304 4.783 4.480 -0.003 0.000 0.331 4 M C -0.530 175.818 176.300 0.079 0.000 1.004 4 M CA -0.330 54.996 55.300 0.043 0.000 0.952 4 M CB 1.073 33.675 32.600 0.003 0.000 1.511 4 M HN 0.410 nan 8.290 nan 0.000 0.422 5 T N 3.260 117.866 114.554 0.086 0.000 2.770 5 T HA 0.428 4.776 4.350 -0.003 0.000 0.283 5 T C -0.058 174.713 174.700 0.119 0.000 0.988 5 T CA -0.483 61.674 62.100 0.096 0.000 0.957 5 T CB 1.595 70.510 68.868 0.078 0.000 0.930 5 T HN 0.485 nan 8.240 nan 0.000 0.443 6 Q N 2.198 122.078 119.800 0.133 0.000 2.293 6 Q HA 0.602 4.940 4.340 -0.003 0.000 0.261 6 Q C -0.530 175.552 176.000 0.137 0.000 0.960 6 Q CA -0.617 55.287 55.803 0.168 0.000 0.882 6 Q CB 1.410 30.264 28.738 0.194 0.000 1.275 6 Q HN 0.835 nan 8.270 nan 0.000 0.445 7 S N 2.379 118.164 115.700 0.142 0.000 2.549 7 S HA 0.738 5.207 4.470 -0.003 0.000 0.280 7 S C -2.732 171.921 174.600 0.088 0.000 1.109 7 S CA -1.388 56.870 58.200 0.097 0.000 0.905 7 S CB 2.141 65.386 63.200 0.074 0.000 1.081 7 S HN 0.341 nan 8.310 nan 0.000 0.477 8 P HA 0.345 nan 4.420 nan 0.000 0.289 8 P C 0.588 177.919 177.300 0.051 0.000 1.299 8 P CA -0.804 62.322 63.100 0.044 0.000 0.766 8 P CB 0.685 32.401 31.700 0.026 0.000 1.226 9 L N -1.456 119.790 121.223 0.037 0.000 2.209 9 L HA 0.070 4.409 4.340 -0.003 0.000 0.207 9 L C 1.112 177.999 176.870 0.029 0.000 1.094 9 L CA 1.314 56.174 54.840 0.034 0.000 0.790 9 L CB -0.320 41.751 42.059 0.020 0.000 0.932 9 L HN 0.314 nan 8.230 nan 0.000 0.447 10 S N -0.103 115.611 115.700 0.023 0.000 2.541 10 S HA 0.592 5.061 4.470 -0.003 0.000 0.280 10 S C -1.136 173.483 174.600 0.032 0.000 1.112 10 S CA -0.377 57.840 58.200 0.029 0.000 0.925 10 S CB 2.768 65.973 63.200 0.009 0.000 1.067 10 S HN 0.024 nan 8.310 nan 0.000 0.479 11 L N 4.721 125.972 121.223 0.046 0.000 2.529 11 L HA 0.538 4.876 4.340 -0.003 0.000 0.258 11 L C -2.962 173.942 176.870 0.056 0.000 1.032 11 L CA -1.749 53.112 54.840 0.034 0.000 0.899 11 L CB 1.152 43.214 42.059 0.005 0.000 1.174 11 L HN 0.288 nan 8.230 nan 0.000 0.458 12 P HA 0.293 nan 4.420 nan 0.000 0.271 12 P C -1.192 176.145 177.300 0.062 0.000 1.216 12 P CA 0.049 63.210 63.100 0.102 0.000 0.771 12 P CB 1.421 33.206 31.700 0.142 0.000 0.864 13 V N 2.716 122.661 119.914 0.053 0.000 3.087 13 V HA 0.390 4.508 4.120 -0.003 0.000 0.306 13 V C -0.700 175.401 176.094 0.012 0.000 1.187 13 V CA -0.571 61.740 62.300 0.018 0.000 0.999 13 V CB 2.542 34.359 31.823 -0.010 0.000 1.049 13 V HN 0.380 nan 8.190 nan 0.000 0.431 14 S N 5.403 121.102 115.700 -0.003 0.000 2.523 14 S HA 0.554 5.022 4.470 -0.003 0.000 0.275 14 S C -0.162 174.423 174.600 -0.024 0.000 1.281 14 S CA -0.393 57.798 58.200 -0.015 0.000 1.050 14 S CB 0.649 63.839 63.200 -0.016 0.000 0.937 14 S HN 0.609 nan 8.310 nan 0.000 0.492 15 L N 2.665 123.872 121.223 -0.027 0.000 2.525 15 L HA 0.226 4.564 4.340 -0.003 0.000 0.278 15 L C 1.596 178.446 176.870 -0.033 0.000 1.218 15 L CA 0.589 55.412 54.840 -0.028 0.000 0.878 15 L CB -0.209 41.835 42.059 -0.025 0.000 1.127 15 L HN 1.045 nan 8.230 nan 0.000 0.492 16 G N 1.548 110.323 108.800 -0.041 0.000 2.217 16 G HA2 -0.221 3.738 3.960 -0.003 0.000 0.246 16 G HA3 -0.221 3.738 3.960 -0.003 0.000 0.246 16 G C 0.027 174.896 174.900 -0.052 0.000 0.990 16 G CA -0.043 45.031 45.100 -0.044 0.000 0.627 16 G HN 0.612 nan 8.290 nan 0.000 0.522 17 D N 0.745 121.114 120.400 -0.052 0.000 2.437 17 D HA 0.538 5.177 4.640 -0.003 0.000 0.259 17 D C 0.889 177.143 176.300 -0.077 0.000 1.118 17 D CA -0.233 53.734 54.000 -0.055 0.000 1.017 17 D CB 0.471 41.247 40.800 -0.041 0.000 1.120 17 D HN 0.587 nan 8.370 nan 0.000 0.541 18 Q N -0.311 119.443 119.800 -0.078 0.000 2.259 18 Q HA 0.670 5.009 4.340 -0.003 0.000 0.246 18 Q C -1.140 174.797 176.000 -0.105 0.000 0.920 18 Q CA -0.940 54.801 55.803 -0.102 0.000 0.895 18 Q CB 1.377 30.058 28.738 -0.095 0.000 1.220 18 Q HN 0.316 nan 8.270 nan 0.000 0.439 19 A N 1.486 124.220 122.820 -0.144 0.000 2.393 19 A HA 0.615 4.933 4.320 -0.003 0.000 0.306 19 A C -1.051 176.426 177.584 -0.180 0.000 1.050 19 A CA -0.667 51.281 52.037 -0.149 0.000 0.724 19 A CB 2.263 21.158 19.000 -0.175 0.000 1.248 19 A HN 0.651 nan 8.150 nan 0.000 0.424 20 S N 1.701 117.311 115.700 -0.149 0.000 2.532 20 S HA 0.773 5.242 4.470 -0.003 0.000 0.299 20 S C -1.036 173.477 174.600 -0.145 0.000 1.105 20 S CA -0.461 57.645 58.200 -0.156 0.000 1.018 20 S CB 0.357 63.497 63.200 -0.101 0.000 1.021 20 S HN 0.553 nan 8.310 nan 0.000 0.483 21 I N 3.236 123.687 120.570 -0.200 0.000 2.498 21 I HA 0.418 4.586 4.170 -0.003 0.000 0.290 21 I C -0.093 176.033 176.117 0.015 0.000 1.032 21 I CA -0.607 60.621 61.300 -0.119 0.000 1.073 21 I CB 2.226 40.097 38.000 -0.214 0.000 1.251 21 I HN 0.597 nan 8.210 nan 0.000 0.426 22 S N 5.105 120.906 115.700 0.168 0.000 2.549 22 S HA 0.632 5.100 4.470 -0.003 0.000 0.297 22 S C -1.036 173.813 174.600 0.416 0.000 1.115 22 S CA -0.410 57.955 58.200 0.276 0.000 1.059 22 S CB 1.656 64.945 63.200 0.148 0.000 1.046 22 S HN 0.779 nan 8.310 nan 0.000 0.506 23 c N 5.536 124.404 118.600 0.448 0.000 2.446 23 c HA 0.745 5.313 4.570 -0.003 0.000 0.329 23 c C -0.806 173.458 174.090 0.290 0.000 1.166 23 c CA -0.654 55.863 56.329 0.313 0.000 1.341 23 c CB 0.128 42.721 42.510 0.139 0.000 1.970 23 c HN 1.074 nan 8.230 nan 0.000 0.452 24 R N 4.201 124.817 120.500 0.194 0.000 2.562 24 R HA 0.821 5.160 4.340 -0.003 0.000 0.298 24 R C -0.337 176.051 176.300 0.147 0.000 0.961 24 R CA -0.425 55.773 56.100 0.163 0.000 0.881 24 R CB 0.419 30.774 30.300 0.092 0.000 1.159 24 R HN 0.781 nan 8.270 nan 0.000 0.450 25 C N 0.307 119.709 119.300 0.171 0.000 2.358 25 C HA 0.518 4.976 4.460 -0.003 0.000 0.354 25 C C 1.844 176.884 174.990 0.083 0.000 1.183 25 C CA -0.517 58.573 59.018 0.120 0.000 2.150 25 C CB 1.532 29.359 27.740 0.144 0.000 2.361 25 C HN 1.027 nan 8.230 nan 0.000 0.535 26 S N 0.245 115.981 115.700 0.059 0.000 2.496 26 S HA 0.076 4.544 4.470 -0.003 0.000 0.224 26 S C 0.371 174.995 174.600 0.039 0.000 0.996 26 S CA 0.421 58.647 58.200 0.043 0.000 0.927 26 S CB -0.474 62.745 63.200 0.032 0.000 0.774 26 S HN 1.031 nan 8.310 nan 0.000 0.524 27 Q N -0.278 119.554 119.800 0.052 0.000 2.590 27 Q HA 0.554 4.892 4.340 -0.003 0.000 0.295 27 Q C -0.950 175.102 176.000 0.088 0.000 0.973 27 Q CA -0.900 54.933 55.803 0.049 0.000 0.768 27 Q CB 0.899 29.650 28.738 0.021 0.000 1.479 27 Q HN -0.015 nan 8.270 nan 0.000 0.419 28 S N 0.363 116.115 115.700 0.087 0.000 2.573 28 S HA 0.065 4.534 4.470 -0.003 0.000 0.297 28 S C 0.573 175.294 174.600 0.201 0.000 1.280 28 S CA 0.097 58.373 58.200 0.126 0.000 1.061 28 S CB -0.258 63.003 63.200 0.101 0.000 0.812 28 S HN 0.549 nan 8.310 nan 0.000 0.500 29 I N 2.604 123.267 120.570 0.154 0.000 3.569 29 I HA 0.421 4.589 4.170 -0.003 0.000 0.334 29 I C -0.659 175.425 176.117 -0.054 0.000 1.570 29 I CA -0.767 60.557 61.300 0.041 0.000 1.082 29 I CB 0.635 38.589 38.000 -0.076 0.000 1.323 29 I HN 0.178 nan 8.210 nan 0.000 0.489 30 V N 1.934 121.868 119.914 0.034 0.000 2.530 30 V HA 0.315 4.433 4.120 -0.003 0.000 0.282 30 V C 0.616 176.674 176.094 -0.060 0.000 1.048 30 V CA -0.276 62.007 62.300 -0.029 0.000 0.997 30 V CB 0.895 32.734 31.823 0.026 0.000 0.987 30 V HN 0.347 nan 8.190 nan 0.000 0.477 31 K N 2.122 122.395 120.400 -0.211 0.000 2.177 31 K HA 0.317 4.635 4.320 -0.003 0.000 0.238 31 K C 1.391 177.930 176.600 -0.102 0.000 1.015 31 K CA 0.096 56.261 56.287 -0.202 0.000 0.922 31 K CB 1.014 33.285 32.500 -0.382 0.000 1.127 31 K HN 0.738 nan 8.250 nan 0.000 0.469 32 S N -0.027 115.678 115.700 0.008 0.000 2.474 32 S HA -0.095 4.373 4.470 -0.003 0.000 0.235 32 S C 0.790 175.478 174.600 0.148 0.000 0.997 32 S CA 0.871 59.121 58.200 0.083 0.000 0.949 32 S CB -0.262 62.990 63.200 0.088 0.000 0.766 32 S HN 0.483 nan 8.310 nan 0.000 0.517 33 N N 1.294 120.174 118.700 0.300 0.000 2.322 33 N HA 0.195 4.933 4.740 -0.003 0.000 0.194 33 N C 1.240 176.986 175.510 0.393 0.000 1.126 33 N CA 0.656 53.920 53.050 0.357 0.000 0.845 33 N CB 0.427 39.125 38.487 0.351 0.000 0.976 33 N HN 0.668 nan 8.380 nan 0.000 0.475 34 G N 1.377 110.347 108.800 0.283 0.000 2.176 34 G HA2 -0.263 3.696 3.960 -0.003 0.000 0.253 34 G HA3 -0.263 3.696 3.960 -0.003 0.000 0.253 34 G C -0.056 174.944 174.900 0.167 0.000 0.979 34 G CA 0.487 45.687 45.100 0.168 0.000 0.641 34 G HN 0.733 nan 8.290 nan 0.000 0.530 35 H N -0.825 118.205 119.070 -0.067 0.000 2.488 35 H HA 0.754 5.308 4.556 -0.003 0.000 0.347 35 H C -0.329 174.819 175.328 -0.300 0.000 1.174 35 H CA -0.269 55.656 56.048 -0.205 0.000 1.307 35 H CB 1.370 30.926 29.762 -0.344 0.000 1.517 35 H HN 0.058 nan 8.280 nan 0.000 0.554 36 T N 2.374 116.737 114.554 -0.318 0.000 2.791 36 T HA 0.127 4.475 4.350 -0.003 0.000 0.288 36 T C -0.867 173.559 174.700 -0.456 0.000 0.999 36 T CA -0.642 61.263 62.100 -0.324 0.000 0.952 36 T CB 0.070 68.867 68.868 -0.119 0.000 0.938 36 T HN 0.535 nan 8.240 nan 0.000 0.444 37 Y N 3.054 123.224 120.300 -0.217 0.000 2.832 37 Y HA 0.415 4.964 4.550 -0.002 0.000 0.372 37 Y C 0.167 175.895 175.900 -0.288 0.000 1.238 37 Y CA -0.721 57.260 58.100 -0.198 0.000 1.713 37 Y CB 0.027 38.360 38.460 -0.213 0.000 1.809 37 Y HN 0.451 nan 8.280 nan 0.000 0.472 38 L N 1.935 122.997 121.223 -0.268 0.000 2.264 38 L HA 0.429 4.768 4.340 -0.003 0.000 0.289 38 L C -0.627 176.096 176.870 -0.246 0.000 1.044 38 L CA -0.182 54.406 54.840 -0.419 0.000 0.807 38 L CB 0.623 42.205 42.059 -0.794 0.000 1.192 38 L HN 0.242 nan 8.230 nan 0.000 0.425 39 E N 3.266 123.349 120.200 -0.195 0.000 2.244 39 E HA 0.509 4.857 4.350 -0.003 0.000 0.266 39 E C -1.790 174.621 176.600 -0.315 0.000 0.914 39 E CA -0.074 56.231 56.400 -0.158 0.000 0.794 39 E CB 1.318 30.942 29.700 -0.126 0.000 1.210 39 E HN 0.400 nan 8.360 nan 0.000 0.414 40 W N 1.371 122.547 121.300 -0.206 0.000 2.632 40 W HA 0.509 5.162 4.660 -0.011 0.000 0.328 40 W C -0.895 175.420 176.519 -0.341 0.000 1.044 40 W CA -0.452 56.847 57.345 -0.077 0.000 1.225 40 W CB 1.026 30.530 29.460 0.073 0.000 1.396 40 W HN 0.429 nan 8.180 nan 0.000 0.499 41 Y N 2.825 123.390 120.300 0.440 0.000 2.485 41 Y HA 0.603 5.151 4.550 -0.003 0.000 0.345 41 Y C -0.517 175.514 175.900 0.218 0.000 0.998 41 Y CA -1.375 56.879 58.100 0.258 0.000 1.059 41 Y CB 1.759 40.355 38.460 0.225 0.000 1.234 41 Y HN 0.128 nan 8.280 nan 0.000 0.461 42 L N 3.471 124.783 121.223 0.149 0.000 2.325 42 L HA 0.493 4.831 4.340 -0.003 0.000 0.281 42 L C -1.004 175.851 176.870 -0.025 0.000 1.004 42 L CA -0.643 54.088 54.840 -0.181 0.000 0.823 42 L CB 1.627 43.483 42.059 -0.338 0.000 1.236 42 L HN 0.724 nan 8.230 nan 0.000 0.415 43 Q N 4.387 124.189 119.800 0.004 0.000 2.331 43 Q HA 0.439 4.778 4.340 -0.003 0.000 0.267 43 Q C -1.023 174.980 176.000 0.004 0.000 1.006 43 Q CA -0.913 54.917 55.803 0.046 0.000 0.818 43 Q CB 1.320 30.151 28.738 0.156 0.000 1.276 43 Q HN 0.517 nan 8.270 nan 0.000 0.450 44 K N 3.815 124.217 120.400 0.003 0.000 2.098 44 K HA 0.269 4.587 4.320 -0.003 0.000 0.257 44 K C -2.050 174.567 176.600 0.029 0.000 0.999 44 K CA -1.984 54.313 56.287 0.017 0.000 0.924 44 K CB 0.516 33.024 32.500 0.015 0.000 1.028 44 K HN 0.406 nan 8.250 nan 0.000 0.466 45 P HA -0.080 nan 4.420 nan 0.000 0.218 45 P C 0.935 178.250 177.300 0.026 0.000 1.149 45 P CA 1.062 64.186 63.100 0.039 0.000 0.817 45 P CB 0.107 31.834 31.700 0.046 0.000 0.785 46 G N -0.958 107.854 108.800 0.020 0.000 3.181 46 G HA2 0.020 3.978 3.960 -0.003 0.000 0.219 46 G HA3 0.020 3.978 3.960 -0.003 0.000 0.219 46 G C 0.456 175.360 174.900 0.007 0.000 1.182 46 G CA -0.018 45.089 45.100 0.012 0.000 0.791 46 G HN 0.213 nan 8.290 nan 0.000 0.537 47 K N -0.127 120.277 120.400 0.007 0.000 2.395 47 K HA 0.508 4.827 4.320 -0.003 0.000 0.245 47 K C -0.512 176.082 176.600 -0.010 0.000 1.017 47 K CA -0.628 55.660 56.287 0.001 0.000 0.852 47 K CB 1.909 34.413 32.500 0.006 0.000 1.311 47 K HN 0.019 nan 8.250 nan 0.000 0.452 48 S N 1.933 117.622 115.700 -0.018 0.000 2.617 48 S HA 0.304 4.772 4.470 -0.003 0.000 0.269 48 S C -2.377 172.205 174.600 -0.030 0.000 1.292 48 S CA -1.086 57.089 58.200 -0.042 0.000 1.010 48 S CB 0.532 63.704 63.200 -0.046 0.000 0.944 48 S HN 0.332 nan 8.310 nan 0.000 0.536 49 P HA 0.151 nan 4.420 nan 0.000 0.267 49 P C -0.678 176.653 177.300 0.052 0.000 1.200 49 P CA -0.002 63.093 63.100 -0.009 0.000 0.772 49 P CB 0.392 32.003 31.700 -0.150 0.000 0.855 50 K N 1.916 122.400 120.400 0.141 0.000 2.378 50 K HA 0.387 4.706 4.320 -0.003 0.000 0.252 50 K C -0.748 175.978 176.600 0.209 0.000 0.931 50 K CA -1.158 55.214 56.287 0.141 0.000 0.794 50 K CB 2.090 34.636 32.500 0.076 0.000 1.181 50 K HN 0.292 nan 8.250 nan 0.000 0.425 51 L N 3.933 125.227 121.223 0.119 0.000 2.410 51 L HA 0.118 4.457 4.340 -0.003 0.000 0.273 51 L C 0.369 177.217 176.870 -0.036 0.000 1.144 51 L CA 0.539 55.289 54.840 -0.150 0.000 0.863 51 L CB 0.108 41.904 42.059 -0.438 0.000 1.140 51 L HN 0.737 nan 8.230 nan 0.000 0.463 52 L N 4.850 126.025 121.223 -0.081 0.000 2.435 52 L HA 0.308 4.646 4.340 -0.003 0.000 0.195 52 L C -0.007 176.915 176.870 0.087 0.000 1.072 52 L CA -0.023 54.807 54.840 -0.016 0.000 0.833 52 L CB 0.198 42.188 42.059 -0.115 0.000 1.081 52 L HN 0.454 nan 8.230 nan 0.000 0.485 53 I N -0.099 120.528 120.570 0.095 0.000 2.509 53 I HA 0.273 4.441 4.170 -0.003 0.000 0.293 53 I C -0.900 175.291 176.117 0.124 0.000 1.020 53 I CA -0.659 60.725 61.300 0.140 0.000 1.088 53 I CB 1.513 39.665 38.000 0.252 0.000 1.267 53 I HN 0.037 nan 8.210 nan 0.000 0.430 54 Y N 2.391 122.715 120.300 0.041 0.000 2.536 54 Y HA 0.564 5.114 4.550 0.000 0.000 0.347 54 Y C 0.284 176.195 175.900 0.018 0.000 1.000 54 Y CA -1.499 56.599 58.100 -0.002 0.000 1.051 54 Y CB 1.282 39.735 38.460 -0.011 0.000 1.259 54 Y HN 0.577 nan 8.280 nan 0.000 0.468 55 K N 2.585 123.014 120.400 0.048 0.000 3.148 55 K HA -0.239 4.079 4.320 -0.003 0.000 0.267 55 K C 0.189 176.721 176.600 -0.113 0.000 0.996 55 K CA 0.844 57.081 56.287 -0.084 0.000 0.737 55 K CB -1.406 31.070 32.500 -0.040 0.000 1.308 55 K HN 0.902 nan 8.250 nan 0.000 0.470 56 V N -3.336 116.535 119.914 -0.071 0.000 0.441 56 V HA -0.435 3.683 4.120 -0.003 0.000 0.092 56 V C 1.027 177.180 176.094 0.098 0.000 2.557 56 V CA 2.602 64.925 62.300 0.039 0.000 3.721 56 V CB -1.288 30.594 31.823 0.100 0.000 0.992 56 V HN 0.803 nan 8.190 nan 0.000 1.042 57 S N -1.262 114.426 115.700 -0.020 0.000 2.960 57 S HA 0.361 4.829 4.470 -0.003 0.000 0.256 57 S C -0.183 174.346 174.600 -0.119 0.000 1.017 57 S CA 0.244 58.430 58.200 -0.023 0.000 1.144 57 S CB 0.149 63.347 63.200 -0.004 0.000 1.109 57 S HN 0.763 nan 8.310 nan 0.000 0.638 58 N N 1.999 120.519 118.700 -0.300 0.000 2.408 58 N HA 0.432 5.170 4.740 -0.003 0.000 0.280 58 N C -0.817 174.505 175.510 -0.313 0.000 1.002 58 N CA -0.692 52.084 53.050 -0.456 0.000 0.907 58 N CB 0.959 38.815 38.487 -1.052 0.000 1.161 58 N HN 0.182 nan 8.380 nan 0.000 0.488 59 R N 1.527 121.988 120.500 -0.065 0.000 2.442 59 R HA 0.152 4.491 4.340 -0.003 0.000 0.291 59 R C -0.269 176.196 176.300 0.274 0.000 1.069 59 R CA -0.343 55.813 56.100 0.093 0.000 1.022 59 R CB 0.328 30.682 30.300 0.090 0.000 0.976 59 R HN 0.441 nan 8.270 nan 0.000 0.443 60 F N 1.326 121.397 119.950 0.202 0.000 2.440 60 F HA 0.037 4.562 4.527 -0.004 0.000 0.323 60 F C 0.379 176.242 175.800 0.105 0.000 1.192 60 F CA -0.450 57.686 58.000 0.227 0.000 1.252 60 F CB 0.806 39.885 39.000 0.131 0.000 1.214 60 F HN 0.441 nan 8.300 nan 0.000 0.578 61 S N 2.262 117.285 115.700 -1.128 0.000 2.626 61 S HA 0.321 4.789 4.470 -0.003 0.000 0.303 61 S C 0.993 175.347 174.600 -0.409 0.000 1.256 61 S CA 0.726 58.489 58.200 -0.729 0.000 1.069 61 S CB -0.383 62.284 63.200 -0.888 0.000 0.807 61 S HN 1.370 nan 8.310 nan 0.000 0.500 62 G N 1.836 110.521 108.800 -0.190 0.000 2.184 62 G HA2 -0.267 3.691 3.960 -0.003 0.000 0.264 62 G HA3 -0.267 3.691 3.960 -0.003 0.000 0.264 62 G C 0.161 175.043 174.900 -0.028 0.000 0.975 62 G CA 0.047 45.094 45.100 -0.088 0.000 0.642 62 G HN 0.760 nan 8.290 nan 0.000 0.536 63 V N 3.629 123.531 119.914 -0.020 0.000 2.508 63 V HA 0.405 4.523 4.120 -0.003 0.000 0.281 63 V C -0.630 175.528 176.094 0.105 0.000 1.041 63 V CA -0.810 61.502 62.300 0.019 0.000 1.016 63 V CB 1.107 32.929 31.823 -0.001 0.000 0.984 63 V HN 0.314 nan 8.190 nan 0.000 0.478 64 P HA 0.234 nan 4.420 nan 0.000 0.276 64 P C 0.335 177.766 177.300 0.217 0.000 1.261 64 P CA -0.436 62.778 63.100 0.189 0.000 0.800 64 P CB 1.022 32.832 31.700 0.183 0.000 1.066 65 D N 0.131 120.599 120.400 0.113 0.000 2.218 65 D HA -0.133 4.505 4.640 -0.003 0.000 0.204 65 D C 1.888 178.215 176.300 0.044 0.000 0.976 65 D CA 0.996 55.039 54.000 0.072 0.000 0.853 65 D CB -0.036 40.783 40.800 0.032 0.000 0.939 65 D HN 0.515 nan 8.370 nan 0.000 0.481 66 R N -0.061 120.439 120.500 -0.000 0.000 2.241 66 R HA -0.080 4.258 4.340 -0.003 0.000 0.224 66 R C 0.380 176.515 176.300 -0.276 0.000 1.101 66 R CA 0.432 56.437 56.100 -0.157 0.000 0.995 66 R CB -0.543 29.599 30.300 -0.264 0.000 0.870 66 R HN 0.002 nan 8.270 nan 0.000 0.463 67 F N 2.026 121.964 119.950 -0.020 0.000 2.410 67 F HA 0.263 4.787 4.527 -0.005 0.000 0.348 67 F C 0.470 176.239 175.800 -0.052 0.000 1.106 67 F CA -0.272 57.704 58.000 -0.039 0.000 1.163 67 F CB 1.587 40.589 39.000 0.003 0.000 1.129 67 F HN 0.077 nan 8.300 nan 0.000 0.516 68 S N 1.505 117.243 115.700 0.063 0.000 2.546 68 S HA 0.876 5.344 4.470 -0.003 0.000 0.274 68 S C -0.701 173.885 174.600 -0.025 0.000 1.121 68 S CA -0.857 57.353 58.200 0.017 0.000 0.887 68 S CB 1.684 64.875 63.200 -0.016 0.000 1.094 68 S HN 0.918 nan 8.310 nan 0.000 0.474 69 G N 0.907 109.713 108.800 0.010 0.000 2.452 69 G HA2 0.700 4.658 3.960 -0.003 0.000 0.324 69 G HA3 0.700 4.658 3.960 -0.003 0.000 0.324 69 G C -0.600 174.353 174.900 0.088 0.000 1.214 69 G CA -0.660 44.471 45.100 0.051 0.000 0.947 69 G HN 1.345 nan 8.290 nan 0.000 0.478 70 S N -0.353 115.430 115.700 0.139 0.000 2.685 70 S HA 0.987 5.455 4.470 -0.003 0.000 0.282 70 S C -0.127 174.604 174.600 0.217 0.000 1.159 70 S CA -0.390 57.889 58.200 0.132 0.000 0.833 70 S CB 1.965 65.198 63.200 0.055 0.000 1.151 70 S HN 2.261 nan 8.310 nan 0.000 0.485 71 G N -0.162 108.712 108.800 0.122 0.000 2.350 71 G HA2 0.502 4.461 3.960 -0.003 0.000 0.304 71 G HA3 0.502 4.461 3.960 -0.003 0.000 0.304 71 G C -1.213 173.625 174.900 -0.104 0.000 1.421 71 G CA -0.154 44.931 45.100 -0.025 0.000 0.934 71 G HN 1.928 nan 8.290 nan 0.000 0.632 72 S N -1.029 114.436 115.700 -0.392 0.000 2.537 72 S HA 0.876 5.344 4.470 -0.003 0.000 0.271 72 S C 0.953 175.329 174.600 -0.373 0.000 1.148 72 S CA 0.550 58.617 58.200 -0.221 0.000 0.868 72 S CB 1.396 64.514 63.200 -0.137 0.000 1.115 72 S HN 2.896 nan 8.310 nan 0.000 0.461 73 G N 2.280 110.994 108.800 -0.143 0.000 2.793 73 G HA2 -0.400 3.559 3.960 -0.003 0.000 0.334 73 G HA3 -0.400 3.559 3.960 -0.003 0.000 0.334 73 G C 0.875 175.716 174.900 -0.098 0.000 1.186 73 G CA 1.920 46.968 45.100 -0.087 0.000 0.960 73 G HN 2.270 nan 8.290 nan 0.000 0.562 74 T N -2.475 111.961 114.554 -0.196 0.000 3.043 74 T HA 0.480 4.828 4.350 -0.003 0.000 0.272 74 T C -0.100 174.469 174.700 -0.219 0.000 0.990 74 T CA 1.086 63.136 62.100 -0.084 0.000 0.897 74 T CB 0.841 69.719 68.868 0.016 0.000 1.111 74 T HN 0.621 nan 8.240 nan 0.000 0.529 75 D N 0.399 120.460 120.400 -0.565 0.000 2.492 75 D HA 0.588 5.226 4.640 -0.003 0.000 0.248 75 D C -1.460 174.446 176.300 -0.657 0.000 1.101 75 D CA -0.714 53.058 54.000 -0.380 0.000 0.840 75 D CB 0.999 41.693 40.800 -0.177 0.000 1.209 75 D HN 0.154 nan 8.370 nan 0.000 0.524 76 F N 1.007 121.034 119.950 0.128 0.000 2.563 76 F HA 0.571 5.097 4.527 -0.000 0.000 0.316 76 F C 0.285 176.281 175.800 0.327 0.000 1.076 76 F CA -0.659 57.467 58.000 0.210 0.000 0.921 76 F CB 2.679 41.805 39.000 0.209 0.000 1.209 76 F HN 0.003 nan 8.300 nan 0.000 0.462 77 T N 3.310 118.138 114.554 0.457 0.000 2.928 77 T HA 0.503 4.851 4.350 -0.003 0.000 0.296 77 T C -1.566 173.115 174.700 -0.032 0.000 1.000 77 T CA -0.445 61.779 62.100 0.206 0.000 0.989 77 T CB 1.600 70.509 68.868 0.068 0.000 1.005 77 T HN 0.449 nan 8.240 nan 0.000 0.442 78 L N 3.579 124.507 121.223 -0.492 0.000 2.296 78 L HA 0.785 5.123 4.340 -0.003 0.000 0.286 78 L C -0.453 176.144 176.870 -0.455 0.000 1.023 78 L CA -0.297 54.060 54.840 -0.805 0.000 0.812 78 L CB 0.912 41.945 42.059 -1.710 0.000 1.223 78 L HN 0.503 nan 8.230 nan 0.000 0.421 79 R N 4.634 124.958 120.500 -0.293 0.000 2.599 79 R HA 0.714 5.052 4.340 -0.003 0.000 0.295 79 R C -1.299 174.852 176.300 -0.248 0.000 0.963 79 R CA -0.340 55.621 56.100 -0.232 0.000 0.883 79 R CB 1.709 31.916 30.300 -0.153 0.000 1.171 79 R HN 0.675 nan 8.270 nan 0.000 0.450 80 I N 2.147 122.533 120.570 -0.306 0.000 2.411 80 I HA 0.167 4.335 4.170 -0.003 0.000 0.284 80 I C 0.962 176.897 176.117 -0.304 0.000 1.012 80 I CA -0.313 60.727 61.300 -0.434 0.000 1.119 80 I CB 2.114 39.798 38.000 -0.527 0.000 1.261 80 I HN 0.739 nan 8.210 nan 0.000 0.448 81 S N 5.268 120.806 115.700 -0.270 0.000 2.489 81 S HA 0.140 4.609 4.470 -0.003 0.000 0.228 81 S C 0.895 175.405 174.600 -0.150 0.000 0.995 81 S CA 0.265 58.361 58.200 -0.175 0.000 0.934 81 S CB 0.026 63.143 63.200 -0.138 0.000 0.771 81 S HN 0.720 nan 8.310 nan 0.000 0.522 82 R N 0.924 121.317 120.500 -0.179 0.000 2.994 82 R HA 0.285 4.623 4.340 -0.003 0.000 0.219 82 R C -1.601 174.617 176.300 -0.136 0.000 1.645 82 R CA -0.290 55.733 56.100 -0.127 0.000 1.362 82 R CB 1.127 31.367 30.300 -0.101 0.000 1.572 82 R HN 0.100 nan 8.270 nan 0.000 0.659 83 V N 2.129 121.965 119.914 -0.131 0.000 2.584 83 V HA -0.077 4.042 4.120 -0.003 0.000 0.303 83 V C 0.808 176.870 176.094 -0.054 0.000 1.035 83 V CA 0.857 63.092 62.300 -0.108 0.000 1.172 83 V CB 0.252 32.027 31.823 -0.081 0.000 0.896 83 V HN 0.488 nan 8.190 nan 0.000 0.486 84 E N 3.049 123.235 120.200 -0.025 0.000 2.232 84 E HA 0.562 4.910 4.350 -0.003 0.000 0.264 84 E C 1.058 177.681 176.600 0.038 0.000 0.973 84 E CA -0.279 56.126 56.400 0.008 0.000 0.849 84 E CB 1.691 31.406 29.700 0.024 0.000 1.198 84 E HN 0.615 nan 8.360 nan 0.000 0.407 85 A N 1.686 124.522 122.820 0.027 0.000 1.948 85 A HA -0.232 4.086 4.320 -0.003 0.000 0.220 85 A C 1.853 179.470 177.584 0.056 0.000 1.177 85 A CA 1.898 53.954 52.037 0.031 0.000 0.636 85 A CB -0.491 18.516 19.000 0.012 0.000 0.815 85 A HN 0.710 nan 8.150 nan 0.000 0.449 86 E N 0.299 120.540 120.200 0.068 0.000 2.472 86 E HA -0.171 4.177 4.350 -0.003 0.000 0.200 86 E C 0.028 176.710 176.600 0.137 0.000 1.046 86 E CA 1.233 57.685 56.400 0.087 0.000 0.871 86 E CB -0.393 29.352 29.700 0.075 0.000 0.806 86 E HN 0.564 nan 8.360 nan 0.000 0.533 87 D N 0.563 121.069 120.400 0.177 0.000 2.350 87 D HA 0.141 4.779 4.640 -0.003 0.000 0.213 87 D C 0.594 177.067 176.300 0.288 0.000 1.031 87 D CA -0.003 54.176 54.000 0.300 0.000 0.861 87 D CB 0.380 41.374 40.800 0.323 0.000 0.926 87 D HN 0.219 nan 8.370 nan 0.000 0.520 88 L N 0.361 121.691 121.223 0.178 0.000 2.417 88 L HA 0.494 4.832 4.340 -0.003 0.000 0.268 88 L C 1.216 178.164 176.870 0.129 0.000 1.158 88 L CA 0.099 55.041 54.840 0.170 0.000 0.819 88 L CB 1.150 43.271 42.059 0.102 0.000 1.112 88 L HN 0.101 nan 8.230 nan 0.000 0.458 89 G N 1.697 110.582 108.800 0.142 0.000 2.332 89 G HA2 0.150 4.108 3.960 -0.003 0.000 0.265 89 G HA3 0.150 4.108 3.960 -0.003 0.000 0.265 89 G C -1.793 173.142 174.900 0.057 0.000 1.329 89 G CA -0.793 44.339 45.100 0.052 0.000 0.949 89 G HN 0.329 nan 8.290 nan 0.000 0.476 90 V N 0.887 120.779 119.914 -0.035 0.000 2.398 90 V HA 0.587 4.705 4.120 -0.003 0.000 0.286 90 V C -0.962 175.040 176.094 -0.154 0.000 1.026 90 V CA -0.588 61.679 62.300 -0.055 0.000 0.868 90 V CB 0.963 32.724 31.823 -0.104 0.000 0.982 90 V HN 0.553 nan 8.190 nan 0.000 0.443 91 Y N 4.147 124.431 120.300 -0.027 0.000 2.320 91 Y HA 0.605 5.162 4.550 0.012 0.000 0.334 91 Y C -0.371 175.594 175.900 0.109 0.000 1.055 91 Y CA -0.474 57.723 58.100 0.163 0.000 1.143 91 Y CB 1.258 39.850 38.460 0.220 0.000 1.193 91 Y HN 0.534 nan 8.280 nan 0.000 0.477 92 Y N 1.842 122.474 120.300 0.553 0.000 2.376 92 Y HA 0.465 5.016 4.550 0.001 0.000 0.340 92 Y C 0.258 176.408 175.900 0.417 0.000 0.965 92 Y CA -1.416 56.976 58.100 0.486 0.000 1.078 92 Y CB 1.125 39.848 38.460 0.439 0.000 1.193 92 Y HN 0.751 nan 8.280 nan 0.000 0.452 93 c N 1.630 120.314 118.600 0.140 0.000 2.480 93 c HA 0.806 5.375 4.570 -0.003 0.000 0.358 93 c C -0.544 173.560 174.090 0.024 0.000 1.309 93 c CA -0.997 55.043 56.329 -0.482 0.000 2.465 93 c CB 0.342 42.177 42.510 -1.125 0.000 2.379 93 c HN 0.819 nan 8.230 nan 0.000 0.642 94 F N 1.591 121.334 119.950 -0.346 0.000 2.650 94 F HA 0.551 5.075 4.527 -0.005 0.000 0.310 94 F C -1.304 174.255 175.800 -0.402 0.000 1.112 94 F CA -0.434 57.324 58.000 -0.404 0.000 0.986 94 F CB 1.475 40.264 39.000 -0.351 0.000 1.285 94 F HN 0.867 nan 8.300 nan 0.000 0.440 95 Q N 3.506 122.554 119.800 -1.252 0.000 2.333 95 Q HA 0.683 5.022 4.340 -0.003 0.000 0.267 95 Q C -0.562 174.643 176.000 -1.324 0.000 1.012 95 Q CA -0.579 54.639 55.803 -0.974 0.000 0.824 95 Q CB 1.870 30.287 28.738 -0.535 0.000 1.290 95 Q HN 0.891 nan 8.270 nan 0.000 0.449 96 G N 1.268 109.551 108.800 -0.862 0.000 3.774 96 G HA2 0.159 4.117 3.960 -0.003 0.000 0.287 96 G HA3 0.159 4.117 3.960 -0.003 0.000 0.287 96 G C 0.214 174.768 174.900 -0.576 0.000 1.030 96 G CA -0.188 44.355 45.100 -0.927 0.000 0.824 96 G HN 0.578 nan 8.290 nan 0.000 0.518 97 S N 0.189 115.679 115.700 -0.350 0.000 2.421 97 S HA 0.133 4.601 4.470 -0.003 0.000 0.224 97 S C 0.430 174.788 174.600 -0.404 0.000 1.035 97 S CA 0.387 58.359 58.200 -0.379 0.000 0.953 97 S CB 0.085 62.958 63.200 -0.545 0.000 0.810 97 S HN 0.472 nan 8.310 nan 0.000 0.497 98 H N 0.020 119.166 119.070 0.126 0.000 2.782 98 H HA 0.331 4.885 4.556 -0.004 0.000 0.347 98 H C -0.650 174.765 175.328 0.144 0.000 1.038 98 H CA -0.861 55.258 56.048 0.119 0.000 1.255 98 H CB 0.754 30.534 29.762 0.030 0.000 1.623 98 H HN 0.063 nan 8.280 nan 0.000 0.525 99 I N 5.017 125.665 120.570 0.129 0.000 2.618 99 I HA 0.020 4.188 4.170 -0.003 0.000 0.284 99 I C -1.502 174.566 176.117 -0.081 0.000 1.146 99 I CA -1.135 60.059 61.300 -0.177 0.000 1.425 99 I CB 0.385 38.209 38.000 -0.294 0.000 1.383 99 I HN 0.331 nan 8.210 nan 0.000 0.562 100 P HA 0.122 nan 4.420 nan 0.000 0.280 100 P C -0.780 176.499 177.300 -0.036 0.000 1.244 100 P CA -0.461 62.536 63.100 -0.170 0.000 0.784 100 P CB 0.497 32.144 31.700 -0.088 0.000 0.913 101 W N 2.341 123.594 121.300 -0.078 0.000 2.181 101 W HA 0.243 4.901 4.660 -0.003 0.000 0.335 101 W C 0.749 177.127 176.519 -0.235 0.000 1.310 101 W CA 0.054 57.249 57.345 -0.249 0.000 1.226 101 W CB -0.242 29.145 29.460 -0.120 0.000 1.155 101 W HN 0.339 nan 8.180 nan 0.000 0.565 102 T N -0.120 114.275 114.554 -0.266 0.000 2.896 102 T HA 0.743 5.091 4.350 -0.003 0.000 0.297 102 T C -1.073 173.452 174.700 -0.291 0.000 1.108 102 T CA -0.827 61.209 62.100 -0.106 0.000 1.004 102 T CB 1.804 70.654 68.868 -0.029 0.000 1.159 102 T HN 0.048 nan 8.240 nan 0.000 0.499 103 F N 0.279 120.298 119.950 0.114 0.000 2.507 103 F HA 0.682 5.206 4.527 -0.006 0.000 0.327 103 F C 1.292 177.171 175.800 0.132 0.000 1.068 103 F CA -0.466 57.639 58.000 0.176 0.000 0.965 103 F CB 1.640 40.739 39.000 0.164 0.000 1.192 103 F HN 1.007 nan 8.300 nan 0.000 0.476 104 G N 0.206 109.209 108.800 0.339 0.000 2.651 104 G HA2 0.362 4.320 3.960 -0.003 0.000 0.260 104 G HA3 0.362 4.320 3.960 -0.003 0.000 0.260 104 G C 0.922 176.054 174.900 0.385 0.000 1.216 104 G CA -0.222 45.043 45.100 0.275 0.000 0.913 104 G HN 0.933 nan 8.290 nan 0.000 0.535 105 G N -1.493 107.469 108.800 0.269 0.000 2.920 105 G HA2 0.502 4.461 3.960 -0.003 0.000 0.208 105 G HA3 0.502 4.461 3.960 -0.003 0.000 0.208 105 G C 0.898 175.920 174.900 0.203 0.000 1.159 105 G CA 0.869 46.122 45.100 0.255 0.000 0.784 105 G HN 1.929 nan 8.290 nan 0.000 0.535 106 G N -1.602 107.242 108.800 0.074 0.000 2.712 106 G HA2 0.183 4.141 3.960 -0.003 0.000 0.686 106 G HA3 0.183 4.141 3.960 -0.003 0.000 0.686 106 G C -0.659 174.183 174.900 -0.096 0.000 1.181 106 G CA -0.390 44.489 45.100 -0.368 0.000 0.762 106 G HN 0.578 nan 8.290 nan 0.000 0.641 107 T N 1.808 116.332 114.554 -0.050 0.000 2.879 107 T HA 0.498 4.846 4.350 -0.003 0.000 0.290 107 T C 0.077 174.833 174.700 0.095 0.000 0.993 107 T CA -0.649 61.489 62.100 0.064 0.000 0.975 107 T CB 1.673 70.621 68.868 0.133 0.000 0.981 107 T HN 0.691 nan 8.240 nan 0.000 0.439 108 K N 3.370 123.814 120.400 0.073 0.000 2.284 108 K HA 0.405 4.723 4.320 -0.003 0.000 0.287 108 K C -0.645 176.036 176.600 0.136 0.000 1.081 108 K CA -0.706 55.642 56.287 0.102 0.000 0.910 108 K CB 0.329 32.874 32.500 0.074 0.000 1.088 108 K HN 0.326 nan 8.250 nan 0.000 0.478 109 L N 4.747 126.094 121.223 0.207 0.000 2.260 109 L HA 0.261 4.599 4.340 -0.003 0.000 0.289 109 L C -0.889 176.075 176.870 0.157 0.000 1.057 109 L CA 0.473 55.420 54.840 0.178 0.000 0.811 109 L CB 0.799 43.019 42.059 0.268 0.000 1.184 109 L HN 0.653 nan 8.230 nan 0.000 0.429 110 E N 1.919 122.196 120.200 0.130 0.000 2.299 110 E HA 0.608 4.956 4.350 -0.003 0.000 0.265 110 E C -0.951 175.719 176.600 0.117 0.000 0.911 110 E CA -0.819 55.668 56.400 0.146 0.000 0.789 110 E CB 1.755 31.584 29.700 0.214 0.000 1.246 110 E HN 0.633 nan 8.360 nan 0.000 0.427 111 S N 0.738 116.496 115.700 0.096 0.000 2.565 111 S HA 0.461 4.929 4.470 -0.003 0.000 0.290 111 S C -0.300 174.330 174.600 0.051 0.000 1.150 111 S CA -0.995 57.232 58.200 0.045 0.000 1.058 111 S CB 1.091 64.285 63.200 -0.009 0.000 1.032 111 S HN 0.318 nan 8.310 nan 0.000 0.510 112 K N 1.311 121.720 120.400 0.015 0.000 2.185 112 K HA 0.499 4.817 4.320 -0.003 0.000 0.271 112 K C 0.302 176.745 176.600 -0.261 0.000 1.013 112 K CA -0.513 55.755 56.287 -0.033 0.000 0.943 112 K CB 0.744 33.268 32.500 0.040 0.000 0.998 112 K HN 0.839 nan 8.250 nan 0.000 0.468 113 R N -0.079 120.057 120.500 -0.607 0.000 2.810 113 R HA 0.648 4.987 4.340 -0.003 0.000 0.266 113 R C -1.218 174.874 176.300 -0.347 0.000 1.061 113 R CA -1.162 54.642 56.100 -0.494 0.000 0.943 113 R CB 0.619 30.586 30.300 -0.555 0.000 1.237 113 R HN 0.507 nan 8.270 nan 0.000 0.459 114 A N 1.009 123.732 122.820 -0.162 0.000 2.483 114 A HA 0.167 4.485 4.320 -0.003 0.000 0.238 114 A C -0.538 177.105 177.584 0.098 0.000 1.070 114 A CA -0.088 51.942 52.037 -0.012 0.000 0.770 114 A CB -0.202 18.797 19.000 -0.003 0.000 1.008 114 A HN 0.634 nan 8.150 nan 0.000 0.497 115 D N 0.290 120.814 120.400 0.206 0.000 2.423 115 D HA 0.442 5.080 4.640 -0.003 0.000 0.238 115 D C 0.140 176.567 176.300 0.212 0.000 1.142 115 D CA 1.493 55.668 54.000 0.292 0.000 0.884 115 D CB 0.894 41.818 40.800 0.206 0.000 1.199 115 D HN 0.774 nan 8.370 nan 0.000 0.438 116 A N 0.752 123.730 122.820 0.264 0.000 2.427 116 A HA 0.675 4.993 4.320 -0.003 0.000 0.298 116 A C -0.500 177.226 177.584 0.237 0.000 1.036 116 A CA -0.665 51.498 52.037 0.210 0.000 0.701 116 A CB 1.465 20.589 19.000 0.207 0.000 1.250 116 A HN 0.544 nan 8.150 nan 0.000 0.412 117 A N 3.514 126.433 122.820 0.165 0.000 2.351 117 A HA 0.770 5.088 4.320 -0.003 0.000 0.257 117 A C -2.210 175.486 177.584 0.188 0.000 1.087 117 A CA -1.370 50.752 52.037 0.141 0.000 0.798 117 A CB -0.259 18.785 19.000 0.074 0.000 1.033 117 A HN 0.624 nan 8.150 nan 0.000 0.488 118 P HA 0.178 nan 4.420 nan 0.000 0.275 118 P C -0.517 176.864 177.300 0.135 0.000 1.228 118 P CA 0.066 63.296 63.100 0.216 0.000 0.786 118 P CB 0.573 32.312 31.700 0.065 0.000 0.927 119 T N 1.859 116.507 114.554 0.157 0.000 2.728 119 T HA 0.287 4.635 4.350 -0.003 0.000 0.296 119 T C 0.154 174.925 174.700 0.118 0.000 0.940 119 T CA -0.264 61.902 62.100 0.110 0.000 1.013 119 T CB 0.234 69.167 68.868 0.108 0.000 0.912 119 T HN 0.093 nan 8.240 nan 0.000 0.484 120 V N 3.659 123.612 119.914 0.066 0.000 2.435 120 V HA 0.568 4.686 4.120 -0.003 0.000 0.290 120 V C 0.096 176.206 176.094 0.026 0.000 1.030 120 V CA -0.617 61.709 62.300 0.043 0.000 0.881 120 V CB 1.750 33.555 31.823 -0.030 0.000 0.983 120 V HN 0.907 nan 8.190 nan 0.000 0.445 121 S N 4.903 120.633 115.700 0.050 0.000 2.557 121 S HA 0.663 5.131 4.470 -0.003 0.000 0.291 121 S C -0.666 173.789 174.600 -0.242 0.000 1.116 121 S CA -0.371 57.779 58.200 -0.083 0.000 0.992 121 S CB 1.761 65.040 63.200 0.131 0.000 1.028 121 S HN 0.678 nan 8.310 nan 0.000 0.484 122 I N 2.998 123.308 120.570 -0.433 0.000 2.493 122 I HA 0.678 4.846 4.170 -0.003 0.000 0.298 122 I C -1.832 173.866 176.117 -0.698 0.000 0.998 122 I CA -1.028 60.093 61.300 -0.299 0.000 1.137 122 I CB 0.933 38.965 38.000 0.052 0.000 1.310 122 I HN 0.559 nan 8.210 nan 0.000 0.445 123 F N 7.061 127.012 119.950 0.001 0.000 2.547 123 F HA 0.534 5.059 4.527 -0.003 0.000 0.316 123 F C -2.232 173.385 175.800 -0.304 0.000 1.121 123 F CA -2.023 55.879 58.000 -0.162 0.000 0.911 123 F CB 1.475 40.409 39.000 -0.110 0.000 1.179 123 F HN 0.266 nan 8.300 nan 0.000 0.443 124 P HA 0.223 nan 4.420 nan 0.000 0.274 124 P C -2.661 174.470 177.300 -0.281 0.000 1.256 124 P CA -1.531 61.194 63.100 -0.625 0.000 0.795 124 P CB -0.117 31.076 31.700 -0.846 0.000 1.038 125 P HA 0.006 nan 4.420 nan 0.000 0.266 125 P C 0.167 177.343 177.300 -0.206 0.000 1.195 125 P CA 0.384 63.276 63.100 -0.347 0.000 0.768 125 P CB 0.026 31.350 31.700 -0.627 0.000 0.838 126 S N 0.972 116.584 115.700 -0.147 0.000 2.603 126 S HA 0.142 4.610 4.470 -0.003 0.000 0.268 126 S C 1.285 175.843 174.600 -0.071 0.000 1.317 126 S CA -0.282 57.863 58.200 -0.092 0.000 1.012 126 S CB 0.568 63.722 63.200 -0.076 0.000 0.926 126 S HN 0.318 nan 8.310 nan 0.000 0.539 127 S N 1.475 117.151 115.700 -0.040 0.000 2.370 127 S HA -0.137 4.331 4.470 -0.003 0.000 0.226 127 S C 1.747 176.333 174.600 -0.025 0.000 1.033 127 S CA 1.775 59.963 58.200 -0.020 0.000 1.011 127 S CB -0.642 62.554 63.200 -0.008 0.000 0.852 127 S HN 0.841 nan 8.310 nan 0.000 0.457 128 E N 1.332 121.513 120.200 -0.031 0.000 2.038 128 E HA -0.202 4.147 4.350 -0.003 0.000 0.195 128 E C 2.188 178.766 176.600 -0.038 0.000 1.000 128 E CA 1.281 57.663 56.400 -0.030 0.000 0.803 128 E CB -0.276 29.404 29.700 -0.033 0.000 0.750 128 E HN 0.529 nan 8.360 nan 0.000 0.448 129 Q N 0.202 119.968 119.800 -0.056 0.000 2.084 129 Q HA -0.139 4.200 4.340 -0.003 0.000 0.202 129 Q C 2.123 178.088 176.000 -0.059 0.000 0.978 129 Q CA 1.023 56.786 55.803 -0.066 0.000 0.844 129 Q CB -0.087 28.593 28.738 -0.097 0.000 0.898 129 Q HN 0.306 nan 8.270 nan 0.000 0.426 130 L N 0.545 121.734 121.223 -0.057 0.000 2.187 130 L HA -0.174 4.165 4.340 -0.003 0.000 0.213 130 L C 2.598 179.463 176.870 -0.009 0.000 1.100 130 L CA 1.580 56.403 54.840 -0.027 0.000 0.765 130 L CB -0.786 41.273 42.059 0.000 0.000 0.904 130 L HN 0.423 nan 8.230 nan 0.000 0.437 131 T N -4.095 110.451 114.554 -0.012 0.000 3.035 131 T HA -0.102 4.246 4.350 -0.003 0.000 0.268 131 T C 1.835 176.530 174.700 -0.008 0.000 1.109 131 T CA 1.012 63.109 62.100 -0.006 0.000 1.119 131 T CB -0.257 68.607 68.868 -0.007 0.000 0.900 131 T HN 0.430 nan 8.240 nan 0.000 0.503 132 S N 0.201 115.892 115.700 -0.015 0.000 2.548 132 S HA 0.452 4.921 4.470 -0.003 0.000 0.215 132 S C 1.829 176.422 174.600 -0.012 0.000 0.976 132 S CA 0.330 58.521 58.200 -0.015 0.000 0.908 132 S CB -0.484 62.702 63.200 -0.022 0.000 0.781 132 S HN 1.258 nan 8.310 nan 0.000 0.519 133 G N -0.085 108.709 108.800 -0.010 0.000 2.132 133 G HA2 -0.009 3.949 3.960 -0.003 0.000 0.234 133 G HA3 -0.009 3.949 3.960 -0.003 0.000 0.234 133 G C 0.271 175.166 174.900 -0.009 0.000 0.989 133 G CA -0.222 44.878 45.100 -0.001 0.000 0.676 133 G HN 1.139 nan 8.290 nan 0.000 0.522 134 G N -1.211 107.570 108.800 -0.031 0.000 2.568 134 G HA2 0.943 4.901 3.960 -0.003 0.000 0.313 134 G HA3 0.943 4.901 3.960 -0.003 0.000 0.313 134 G C -0.469 174.374 174.900 -0.095 0.000 1.227 134 G CA -0.172 44.897 45.100 -0.051 0.000 0.979 134 G HN 1.709 nan 8.290 nan 0.000 0.486 135 A N 0.359 123.095 122.820 -0.140 0.000 2.530 135 A HA 0.692 5.011 4.320 -0.003 0.000 0.279 135 A C -0.422 176.992 177.584 -0.284 0.000 1.109 135 A CA -0.436 51.433 52.037 -0.280 0.000 0.763 135 A CB 1.142 19.910 19.000 -0.387 0.000 1.257 135 A HN 0.747 nan 8.150 nan 0.000 0.424 136 S N 1.005 116.543 115.700 -0.270 0.000 2.451 136 S HA 0.615 5.083 4.470 -0.003 0.000 0.301 136 S C -0.099 174.351 174.600 -0.251 0.000 1.116 136 S CA -0.512 57.544 58.200 -0.239 0.000 1.093 136 S CB 1.476 64.574 63.200 -0.171 0.000 1.017 136 S HN 0.665 nan 8.310 nan 0.000 0.482 137 V N 3.683 123.438 119.914 -0.264 0.000 2.435 137 V HA 0.543 4.661 4.120 -0.003 0.000 0.290 137 V C -0.254 175.827 176.094 -0.022 0.000 1.030 137 V CA -0.659 61.574 62.300 -0.111 0.000 0.881 137 V CB 1.508 33.309 31.823 -0.037 0.000 0.983 137 V HN 0.648 nan 8.190 nan 0.000 0.445 138 V N 3.482 123.488 119.914 0.154 0.000 2.604 138 V HA 0.477 4.596 4.120 -0.003 0.000 0.305 138 V C -0.426 175.789 176.094 0.201 0.000 1.043 138 V CA -0.464 61.891 62.300 0.093 0.000 0.888 138 V CB 1.901 33.629 31.823 -0.158 0.000 0.995 138 V HN 1.018 nan 8.190 nan 0.000 0.429 139 c N 6.073 124.746 118.600 0.121 0.000 2.364 139 c HA 0.734 5.302 4.570 -0.003 0.000 0.324 139 c C -0.757 173.258 174.090 -0.125 0.000 1.234 139 c CA -0.709 55.610 56.329 -0.017 0.000 1.417 139 c CB -0.106 42.308 42.510 -0.159 0.000 2.101 139 c HN 0.676 nan 8.230 nan 0.000 0.466 140 F N 5.576 125.640 119.950 0.191 0.000 2.404 140 F HA 0.665 5.190 4.527 -0.003 0.000 0.339 140 F C 0.045 175.904 175.800 0.097 0.000 1.105 140 F CA -0.909 57.181 58.000 0.150 0.000 1.087 140 F CB 1.132 40.255 39.000 0.205 0.000 1.143 140 F HN 0.237 nan 8.300 nan 0.000 0.491 141 L N 4.561 125.969 121.223 0.307 0.000 2.366 141 L HA 0.399 4.738 4.340 -0.003 0.000 0.266 141 L C -0.769 176.364 176.870 0.438 0.000 1.010 141 L CA -0.334 54.649 54.840 0.238 0.000 0.879 141 L CB 0.471 42.566 42.059 0.061 0.000 1.228 141 L HN 0.435 nan 8.230 nan 0.000 0.439 142 N N 2.125 121.038 118.700 0.354 0.000 2.399 142 N HA 0.401 5.139 4.740 -0.003 0.000 0.295 142 N C -0.301 175.370 175.510 0.269 0.000 1.048 142 N CA -0.718 52.503 53.050 0.284 0.000 0.886 142 N CB 1.287 39.865 38.487 0.152 0.000 1.185 142 N HN 0.367 nan 8.380 nan 0.000 0.487 143 N N -0.150 118.635 118.700 0.141 0.000 2.771 143 N HA -0.193 4.546 4.740 -0.003 0.000 0.249 143 N C -1.231 174.386 175.510 0.178 0.000 1.069 143 N CA 0.558 53.649 53.050 0.069 0.000 0.688 143 N CB -1.654 36.871 38.487 0.063 0.000 0.928 143 N HN 0.500 nan 8.380 nan 0.000 0.551 144 F N -1.871 118.195 119.950 0.194 0.000 2.509 144 F HA 0.864 5.389 4.527 -0.004 0.000 0.334 144 F C -0.131 175.880 175.800 0.352 0.000 1.060 144 F CA -1.364 56.768 58.000 0.221 0.000 0.997 144 F CB 1.150 40.258 39.000 0.181 0.000 1.271 144 F HN 0.018 nan 8.300 nan 0.000 0.488 145 Y N 1.419 121.966 120.300 0.412 0.000 2.474 145 Y HA 0.439 4.986 4.550 -0.006 0.000 0.326 145 Y C -2.913 173.166 175.900 0.297 0.000 1.160 145 Y CA -2.060 56.240 58.100 0.334 0.000 1.056 145 Y CB 2.173 40.747 38.460 0.190 0.000 1.330 145 Y HN 0.554 nan 8.280 nan 0.000 0.447 146 P HA 0.145 nan 4.420 nan 0.000 0.289 146 P C -0.320 176.885 177.300 -0.157 0.000 1.299 146 P CA -0.081 62.518 63.100 -0.835 0.000 0.766 146 P CB 1.362 32.703 31.700 -0.599 0.000 1.226 147 K N -0.434 119.760 120.400 -0.343 0.000 2.217 147 K HA -0.061 4.257 4.320 -0.003 0.000 0.202 147 K C 0.221 176.879 176.600 0.098 0.000 1.051 147 K CA 1.051 57.145 56.287 -0.320 0.000 0.952 147 K CB -0.760 31.102 32.500 -1.064 0.000 0.736 147 K HN 0.207 nan 8.250 nan 0.000 0.453 148 D N 1.266 121.650 120.400 -0.027 0.000 2.356 148 D HA 0.066 4.705 4.640 -0.003 0.000 0.272 148 D C -0.711 175.620 176.300 0.052 0.000 1.337 148 D CA 0.647 54.649 54.000 0.003 0.000 0.970 148 D CB 0.159 40.933 40.800 -0.043 0.000 1.092 148 D HN 0.288 nan 8.370 nan 0.000 0.516 149 I N 2.409 123.020 120.570 0.069 0.000 2.722 149 I HA 0.241 4.410 4.170 -0.003 0.000 0.295 149 I C -1.247 174.886 176.117 0.026 0.000 1.161 149 I CA -0.752 60.507 61.300 -0.069 0.000 1.032 149 I CB 1.697 39.390 38.000 -0.512 0.000 1.244 149 I HN 0.042 nan 8.210 nan 0.000 0.421 150 N N 5.708 124.407 118.700 -0.002 0.000 2.362 150 N HA 0.525 5.264 4.740 -0.003 0.000 0.298 150 N C -1.260 174.232 175.510 -0.031 0.000 1.048 150 N CA -0.423 52.644 53.050 0.027 0.000 0.858 150 N CB 2.589 41.095 38.487 0.031 0.000 1.218 150 N HN 0.205 nan 8.380 nan 0.000 0.488 151 V N 1.506 121.407 119.914 -0.021 0.000 2.547 151 V HA 0.415 4.533 4.120 -0.003 0.000 0.299 151 V C 0.077 176.130 176.094 -0.068 0.000 1.040 151 V CA -0.612 61.623 62.300 -0.107 0.000 0.913 151 V CB 1.701 33.441 31.823 -0.138 0.000 0.992 151 V HN 0.566 nan 8.190 nan 0.000 0.449 152 K N 2.704 123.011 120.400 -0.156 0.000 2.397 152 K HA 0.532 4.850 4.320 -0.003 0.000 0.253 152 K C -1.905 174.583 176.600 -0.186 0.000 0.932 152 K CA -0.365 55.880 56.287 -0.070 0.000 0.795 152 K CB 1.473 33.945 32.500 -0.047 0.000 1.159 152 K HN 0.590 nan 8.250 nan 0.000 0.424 153 W N 3.312 124.607 121.300 -0.010 0.000 2.551 153 W HA 0.494 5.152 4.660 -0.003 0.000 0.330 153 W C -0.330 176.171 176.519 -0.032 0.000 1.063 153 W CA -0.445 56.894 57.345 -0.009 0.000 1.222 153 W CB 1.562 31.028 29.460 0.010 0.000 1.349 153 W HN 0.240 nan 8.180 nan 0.000 0.536 154 K N 3.678 124.186 120.400 0.180 0.000 2.371 154 K HA 0.631 4.949 4.320 -0.003 0.000 0.251 154 K C -1.049 175.538 176.600 -0.021 0.000 0.934 154 K CA -0.933 55.382 56.287 0.046 0.000 0.798 154 K CB 2.418 34.903 32.500 -0.025 0.000 1.204 154 K HN 0.337 nan 8.250 nan 0.000 0.427 155 I N 2.413 122.899 120.570 -0.139 0.000 2.389 155 I HA 0.094 4.262 4.170 -0.003 0.000 0.288 155 I C -0.479 175.435 176.117 -0.338 0.000 0.999 155 I CA -0.443 60.636 61.300 -0.368 0.000 1.129 155 I CB 1.531 39.285 38.000 -0.411 0.000 1.288 155 I HN 0.681 nan 8.210 nan 0.000 0.444 156 D N 5.492 125.680 120.400 -0.353 0.000 2.737 156 D HA -0.207 4.431 4.640 -0.003 0.000 0.233 156 D C 1.070 177.290 176.300 -0.132 0.000 1.155 156 D CA 1.771 55.653 54.000 -0.197 0.000 0.667 156 D CB -0.772 39.970 40.800 -0.096 0.000 1.060 156 D HN 1.150 nan 8.370 nan 0.000 0.427 157 G N -2.015 106.706 108.800 -0.132 0.000 2.176 157 G HA2 -0.224 3.734 3.960 -0.003 0.000 0.232 157 G HA3 -0.224 3.734 3.960 -0.003 0.000 0.232 157 G C 0.286 175.144 174.900 -0.069 0.000 0.986 157 G CA 0.325 45.373 45.100 -0.086 0.000 0.643 157 G HN 0.561 nan 8.290 nan 0.000 0.522 158 S N -0.002 115.649 115.700 -0.082 0.000 2.526 158 S HA 0.548 5.016 4.470 -0.003 0.000 0.293 158 S C -0.230 174.342 174.600 -0.046 0.000 1.092 158 S CA -0.651 57.513 58.200 -0.060 0.000 0.980 158 S CB 2.413 65.574 63.200 -0.065 0.000 1.048 158 S HN 0.424 nan 8.310 nan 0.000 0.483 159 E N 1.121 121.310 120.200 -0.018 0.000 2.413 159 E HA 0.109 4.457 4.350 -0.003 0.000 0.263 159 E C -0.202 176.406 176.600 0.014 0.000 1.015 159 E CA 0.072 56.480 56.400 0.012 0.000 0.916 159 E CB 0.485 30.198 29.700 0.021 0.000 0.947 159 E HN 0.322 nan 8.360 nan 0.000 0.440 160 R N 2.665 123.199 120.500 0.058 0.000 2.439 160 R HA 0.109 4.447 4.340 -0.003 0.000 0.310 160 R C 0.354 176.702 176.300 0.080 0.000 0.955 160 R CA -0.186 55.942 56.100 0.047 0.000 0.853 160 R CB 0.889 31.215 30.300 0.043 0.000 1.171 160 R HN 0.505 nan 8.270 nan 0.000 0.449 161 Q N 1.852 121.678 119.800 0.044 0.000 2.387 161 Q HA 0.176 4.514 4.340 -0.003 0.000 0.208 161 Q C -0.186 175.824 176.000 0.017 0.000 0.935 161 Q CA 0.182 56.014 55.803 0.049 0.000 0.891 161 Q CB 0.057 28.819 28.738 0.039 0.000 1.007 161 Q HN 0.484 nan 8.270 nan 0.000 0.548 162 N N 0.969 119.667 118.700 -0.003 0.000 2.483 162 N HA 0.156 4.895 4.740 -0.003 0.000 0.264 162 N C 0.841 176.322 175.510 -0.049 0.000 1.197 162 N CA 1.424 54.464 53.050 -0.016 0.000 0.927 162 N CB 0.933 39.413 38.487 -0.012 0.000 1.065 162 N HN 0.510 nan 8.380 nan 0.000 0.461 163 G N 0.237 109.005 108.800 -0.053 0.000 2.159 163 G HA2 -0.234 3.724 3.960 -0.003 0.000 0.227 163 G HA3 -0.234 3.724 3.960 -0.003 0.000 0.227 163 G C -0.245 174.575 174.900 -0.134 0.000 0.986 163 G CA -0.109 44.938 45.100 -0.088 0.000 0.651 163 G HN 0.469 nan 8.290 nan 0.000 0.523 164 V N 1.766 121.619 119.914 -0.102 0.000 2.406 164 V HA 0.672 4.790 4.120 -0.003 0.000 0.272 164 V C 0.545 176.628 176.094 -0.018 0.000 1.043 164 V CA -0.318 61.923 62.300 -0.097 0.000 0.915 164 V CB 1.442 33.265 31.823 -0.001 0.000 0.988 164 V HN 0.315 nan 8.190 nan 0.000 0.466 165 L N 5.343 126.552 121.223 -0.023 0.000 2.362 165 L HA 0.567 4.905 4.340 -0.003 0.000 0.275 165 L C -0.248 176.625 176.870 0.005 0.000 0.998 165 L CA -0.392 54.455 54.840 0.013 0.000 0.820 165 L CB 1.907 43.969 42.059 0.005 0.000 1.270 165 L HN 0.606 nan 8.230 nan 0.000 0.415 166 N N 0.977 119.675 118.700 -0.004 0.000 2.370 166 N HA 0.647 5.386 4.740 -0.003 0.000 0.303 166 N C -1.124 174.272 175.510 -0.190 0.000 1.103 166 N CA -0.511 52.423 53.050 -0.193 0.000 0.848 166 N CB 2.151 40.449 38.487 -0.315 0.000 1.235 166 N HN 0.455 nan 8.380 nan 0.000 0.496 167 S N 0.884 116.370 115.700 -0.357 0.000 2.536 167 S HA 0.503 4.971 4.470 -0.003 0.000 0.271 167 S C -1.950 172.570 174.600 -0.134 0.000 1.134 167 S CA -0.691 57.474 58.200 -0.057 0.000 0.897 167 S CB 0.874 64.108 63.200 0.057 0.000 1.094 167 S HN 0.513 nan 8.310 nan 0.000 0.473 168 W N 2.979 124.366 121.300 0.145 0.000 2.736 168 W HA 0.348 5.009 4.660 0.002 0.000 0.335 168 W C 0.348 176.953 176.519 0.143 0.000 1.059 168 W CA -0.836 56.608 57.345 0.166 0.000 1.226 168 W CB 1.814 31.365 29.460 0.152 0.000 1.416 168 W HN 0.813 nan 8.180 nan 0.000 0.505 169 T N -0.984 113.774 114.554 0.341 0.000 2.860 169 T HA 0.091 4.439 4.350 -0.003 0.000 0.299 169 T C 0.180 175.050 174.700 0.283 0.000 1.045 169 T CA -0.623 61.619 62.100 0.235 0.000 1.071 169 T CB 1.143 70.093 68.868 0.137 0.000 0.985 169 T HN 0.176 nan 8.240 nan 0.000 0.537 170 D N 0.839 121.353 120.400 0.191 0.000 2.362 170 D HA 0.043 4.682 4.640 -0.003 0.000 0.238 170 D C 0.508 176.866 176.300 0.097 0.000 1.212 170 D CA -0.082 54.024 54.000 0.178 0.000 0.902 170 D CB 0.374 41.237 40.800 0.105 0.000 1.180 170 D HN 0.721 nan 8.370 nan 0.000 0.445 171 Q N 1.051 120.871 119.800 0.033 0.000 2.286 171 Q HA -0.081 4.257 4.340 -0.003 0.000 0.290 171 Q C -0.203 175.662 176.000 -0.225 0.000 1.049 171 Q CA -0.001 55.573 55.803 -0.382 0.000 0.923 171 Q CB 0.543 29.078 28.738 -0.339 0.000 1.183 171 Q HN 0.292 nan 8.270 nan 0.000 0.383 172 D N 2.834 123.069 120.400 -0.274 0.000 2.412 172 D HA -0.074 4.565 4.640 -0.003 0.000 0.257 172 D C 0.594 176.819 176.300 -0.125 0.000 1.217 172 D CA 0.263 54.170 54.000 -0.156 0.000 0.897 172 D CB 1.163 41.872 40.800 -0.151 0.000 1.132 172 D HN 0.732 nan 8.370 nan 0.000 0.493 173 S N 3.994 119.649 115.700 -0.075 0.000 2.387 173 S HA -0.186 4.282 4.470 -0.003 0.000 0.230 173 S C 1.576 176.142 174.600 -0.056 0.000 1.035 173 S CA 1.249 59.418 58.200 -0.052 0.000 1.014 173 S CB 0.162 63.344 63.200 -0.029 0.000 0.836 173 S HN 0.516 nan 8.310 nan 0.000 0.466 174 K N 0.189 120.554 120.400 -0.058 0.000 2.098 174 K HA -0.002 4.316 4.320 -0.003 0.000 0.203 174 K C 1.267 177.829 176.600 -0.064 0.000 1.051 174 K CA 1.393 57.650 56.287 -0.051 0.000 0.957 174 K CB -0.083 32.393 32.500 -0.041 0.000 0.738 174 K HN 0.564 nan 8.250 nan 0.000 0.447 175 D N -1.445 118.906 120.400 -0.082 0.000 2.500 175 D HA 0.072 4.710 4.640 -0.003 0.000 0.217 175 D C -0.060 176.159 176.300 -0.133 0.000 1.159 175 D CA -0.022 53.924 54.000 -0.090 0.000 0.828 175 D CB 0.630 41.389 40.800 -0.068 0.000 1.039 175 D HN -0.115 nan 8.370 nan 0.000 0.512 176 S N -0.836 114.766 115.700 -0.164 0.000 3.261 176 S HA -0.189 4.279 4.470 -0.003 0.000 0.287 176 S C 0.663 175.092 174.600 -0.285 0.000 1.281 176 S CA 1.185 59.249 58.200 -0.227 0.000 1.053 176 S CB -2.475 60.589 63.200 -0.226 0.000 1.251 176 S HN 0.872 nan 8.310 nan 0.000 0.659 177 T N -1.061 113.345 114.554 -0.248 0.000 2.824 177 T HA 0.697 5.045 4.350 -0.003 0.000 0.277 177 T C -0.182 174.200 174.700 -0.529 0.000 0.975 177 T CA -0.474 61.494 62.100 -0.221 0.000 0.966 177 T CB 0.780 69.590 68.868 -0.097 0.000 1.054 177 T HN 0.182 nan 8.240 nan 0.000 0.533 178 Y N -0.659 119.464 120.300 -0.295 0.000 2.549 178 Y HA 0.648 5.196 4.550 -0.005 0.000 0.339 178 Y C 0.521 176.002 175.900 -0.697 0.000 1.053 178 Y CA -0.832 56.984 58.100 -0.474 0.000 1.105 178 Y CB 2.485 40.607 38.460 -0.564 0.000 1.258 178 Y HN 0.805 nan 8.280 nan 0.000 0.478 179 S N 2.339 117.969 115.700 -0.117 0.000 2.595 179 S HA 0.714 5.182 4.470 -0.003 0.000 0.281 179 S C -1.340 173.436 174.600 0.293 0.000 1.117 179 S CA -0.963 57.297 58.200 0.099 0.000 0.873 179 S CB 2.138 65.397 63.200 0.099 0.000 1.108 179 S HN 0.658 nan 8.310 nan 0.000 0.477 180 M N 1.861 121.676 119.600 0.357 0.000 2.378 180 M HA 0.600 5.078 4.480 -0.003 0.000 0.289 180 M C -1.472 174.878 176.300 0.083 0.000 1.136 180 M CA -0.248 55.068 55.300 0.027 0.000 0.917 180 M CB 2.060 34.607 32.600 -0.089 0.000 1.669 180 M HN 0.626 nan 8.290 nan 0.000 0.461 181 S N 1.988 117.680 115.700 -0.013 0.000 2.501 181 S HA 0.726 5.194 4.470 -0.003 0.000 0.301 181 S C -1.297 173.266 174.600 -0.061 0.000 1.096 181 S CA -0.453 57.806 58.200 0.099 0.000 1.063 181 S CB 1.720 65.041 63.200 0.200 0.000 1.042 181 S HN 0.724 nan 8.310 nan 0.000 0.494 182 S N 2.646 118.352 115.700 0.010 0.000 2.594 182 S HA 0.673 5.142 4.470 -0.003 0.000 0.296 182 S C -1.183 173.556 174.600 0.233 0.000 1.124 182 S CA -0.427 57.850 58.200 0.129 0.000 1.011 182 S CB 1.221 64.573 63.200 0.253 0.000 1.016 182 S HN 0.717 nan 8.310 nan 0.000 0.485 183 T N 4.947 119.549 114.554 0.080 0.000 2.809 183 T HA 0.445 4.794 4.350 -0.003 0.000 0.284 183 T C -1.002 173.529 174.700 -0.282 0.000 0.992 183 T CA -0.401 61.655 62.100 -0.073 0.000 0.957 183 T CB 1.079 69.895 68.868 -0.086 0.000 0.942 183 T HN 0.534 nan 8.240 nan 0.000 0.439 184 L N 4.183 125.027 121.223 -0.631 0.000 2.262 184 L HA 0.544 4.883 4.340 -0.003 0.000 0.288 184 L C -0.237 176.378 176.870 -0.424 0.000 1.035 184 L CA 0.156 54.541 54.840 -0.758 0.000 0.820 184 L CB 0.756 41.972 42.059 -1.404 0.000 1.204 184 L HN 0.548 nan 8.230 nan 0.000 0.424 185 T N 6.631 121.024 114.554 -0.269 0.000 2.767 185 T HA 0.629 4.977 4.350 -0.003 0.000 0.284 185 T C -0.148 174.475 174.700 -0.129 0.000 0.973 185 T CA -0.245 61.747 62.100 -0.180 0.000 0.996 185 T CB 0.634 69.425 68.868 -0.128 0.000 0.927 185 T HN 0.451 nan 8.240 nan 0.000 0.456 186 L N 2.067 123.229 121.223 -0.102 0.000 2.279 186 L HA 0.635 4.974 4.340 -0.003 0.000 0.262 186 L C 1.014 177.877 176.870 -0.010 0.000 1.019 186 L CA -1.389 53.435 54.840 -0.026 0.000 0.823 186 L CB 1.692 43.779 42.059 0.047 0.000 1.358 186 L HN 0.613 nan 8.230 nan 0.000 0.432 187 T N -3.105 111.465 114.554 0.028 0.000 2.860 187 T HA 0.082 4.430 4.350 -0.003 0.000 0.299 187 T C 0.880 175.626 174.700 0.077 0.000 1.045 187 T CA -0.447 61.674 62.100 0.035 0.000 1.071 187 T CB 1.129 70.021 68.868 0.040 0.000 0.985 187 T HN 0.722 nan 8.240 nan 0.000 0.537 188 K N 0.450 120.889 120.400 0.065 0.000 2.113 188 K HA -0.200 4.118 4.320 -0.003 0.000 0.208 188 K C 1.307 178.000 176.600 0.155 0.000 1.047 188 K CA 1.962 58.319 56.287 0.117 0.000 0.928 188 K CB -0.275 32.271 32.500 0.075 0.000 0.716 188 K HN 0.638 nan 8.250 nan 0.000 0.446 189 D N 0.259 120.719 120.400 0.101 0.000 2.117 189 D HA -0.153 4.485 4.640 -0.003 0.000 0.198 189 D C 1.814 178.175 176.300 0.102 0.000 0.982 189 D CA 1.135 55.183 54.000 0.081 0.000 0.828 189 D CB -0.076 40.755 40.800 0.052 0.000 0.967 189 D HN 0.336 nan 8.370 nan 0.000 0.464 190 E N -0.224 120.058 120.200 0.137 0.000 2.072 190 E HA -0.206 4.143 4.350 -0.003 0.000 0.191 190 E C 2.026 178.804 176.600 0.297 0.000 0.985 190 E CA 0.902 57.417 56.400 0.191 0.000 0.801 190 E CB -0.578 29.221 29.700 0.165 0.000 0.750 190 E HN 0.389 nan 8.360 nan 0.000 0.452 191 Y N 1.474 121.869 120.300 0.158 0.000 2.181 191 Y HA -0.106 4.442 4.550 -0.003 0.000 0.288 191 Y C 1.757 177.788 175.900 0.218 0.000 1.146 191 Y CA 2.094 60.311 58.100 0.195 0.000 1.164 191 Y CB -0.038 38.432 38.460 0.017 0.000 0.982 191 Y HN 0.050 nan 8.280 nan 0.000 0.515 192 E N 0.345 120.558 120.200 0.021 0.000 2.409 192 E HA -0.122 4.226 4.350 -0.003 0.000 0.198 192 E C 1.916 178.455 176.600 -0.102 0.000 1.024 192 E CA 0.726 57.075 56.400 -0.085 0.000 0.861 192 E CB -0.193 29.515 29.700 0.013 0.000 0.788 192 E HN 0.600 nan 8.360 nan 0.000 0.521 193 R N -0.026 120.416 120.500 -0.098 0.000 2.299 193 R HA 0.063 4.402 4.340 -0.003 0.000 0.197 193 R C 0.501 176.453 176.300 -0.581 0.000 0.971 193 R CA 0.442 56.371 56.100 -0.285 0.000 1.030 193 R CB 0.304 30.423 30.300 -0.302 0.000 0.932 193 R HN 0.174 nan 8.270 nan 0.000 0.477 194 H N -1.668 117.368 119.070 -0.056 0.000 2.865 194 H HA 0.162 4.716 4.556 -0.002 0.000 0.372 194 H C -0.021 175.226 175.328 -0.134 0.000 1.173 194 H CA -0.692 55.285 56.048 -0.118 0.000 1.147 194 H CB 2.152 31.807 29.762 -0.178 0.000 1.805 194 H HN -0.158 nan 8.280 nan 0.000 0.553 195 N N -0.074 118.581 118.700 -0.075 0.000 2.591 195 N HA -0.070 4.669 4.740 -0.003 0.000 0.200 195 N C 0.073 175.493 175.510 -0.149 0.000 1.040 195 N CA 0.339 53.351 53.050 -0.063 0.000 0.911 195 N CB 0.648 39.106 38.487 -0.047 0.000 1.259 195 N HN 0.358 nan 8.380 nan 0.000 0.438 196 S N -0.180 115.317 115.700 -0.337 0.000 2.457 196 S HA 0.404 4.872 4.470 -0.003 0.000 0.289 196 S C -1.526 172.658 174.600 -0.693 0.000 1.163 196 S CA -0.475 57.506 58.200 -0.365 0.000 1.078 196 S CB -0.118 62.946 63.200 -0.227 0.000 0.987 196 S HN 0.201 nan 8.310 nan 0.000 0.482 197 Y N 2.476 122.524 120.300 -0.420 0.000 2.331 197 Y HA 0.504 5.053 4.550 -0.003 0.000 0.334 197 Y C 0.625 176.389 175.900 -0.226 0.000 0.960 197 Y CA -0.642 57.250 58.100 -0.346 0.000 1.130 197 Y CB 2.209 40.334 38.460 -0.559 0.000 1.164 197 Y HN 0.702 nan 8.280 nan 0.000 0.458 198 T N 0.879 115.469 114.554 0.060 0.000 2.916 198 T HA 0.687 5.035 4.350 -0.003 0.000 0.298 198 T C -0.790 173.814 174.700 -0.161 0.000 1.031 198 T CA -0.755 61.323 62.100 -0.036 0.000 0.993 198 T CB 0.493 69.312 68.868 -0.081 0.000 1.045 198 T HN 0.844 nan 8.240 nan 0.000 0.454 199 c N 2.628 121.001 118.600 -0.378 0.000 2.507 199 c HA 0.933 5.501 4.570 -0.003 0.000 0.319 199 c C -0.462 173.378 174.090 -0.416 0.000 1.208 199 c CA -0.757 55.129 56.329 -0.738 0.000 1.619 199 c CB 0.616 42.360 42.510 -1.276 0.000 2.230 199 c HN 1.200 nan 8.230 nan 0.000 0.492 200 E N 2.140 122.112 120.200 -0.381 0.000 2.246 200 E HA 0.630 4.979 4.350 -0.003 0.000 0.266 200 E C -1.049 175.428 176.600 -0.204 0.000 0.880 200 E CA -0.463 55.803 56.400 -0.224 0.000 0.762 200 E CB 1.971 31.577 29.700 -0.156 0.000 1.180 200 E HN 1.102 nan 8.360 nan 0.000 0.416 201 A N 3.545 126.266 122.820 -0.165 0.000 2.249 201 A HA 0.564 4.883 4.320 -0.003 0.000 0.314 201 A C -0.099 177.419 177.584 -0.109 0.000 1.290 201 A CA -0.299 51.645 52.037 -0.154 0.000 0.893 201 A CB 0.681 19.581 19.000 -0.167 0.000 1.165 201 A HN 0.680 nan 8.150 nan 0.000 0.530 202 T N -0.749 113.763 114.554 -0.070 0.000 2.926 202 T HA 0.603 4.951 4.350 -0.003 0.000 0.289 202 T C -0.370 174.359 174.700 0.047 0.000 1.054 202 T CA -0.665 61.425 62.100 -0.018 0.000 1.015 202 T CB 0.364 69.274 68.868 0.071 0.000 1.167 202 T HN 0.761 nan 8.240 nan 0.000 0.526 203 H N 0.411 119.448 119.070 -0.055 0.000 2.791 203 H HA -0.015 4.539 4.556 -0.003 0.000 0.306 203 H C 0.109 175.407 175.328 -0.050 0.000 0.917 203 H CA 1.781 57.804 56.048 -0.042 0.000 0.986 203 H CB -1.189 28.554 29.762 -0.031 0.000 1.601 203 H HN 1.046 nan 8.280 nan 0.000 0.332 208 S N 1.928 117.577 115.700 -0.085 0.000 2.715 208 S HA 0.785 5.254 4.470 -0.003 0.000 0.307 208 S C -2.744 171.814 174.600 -0.071 0.000 1.119 208 S CA -1.243 56.913 58.200 -0.073 0.000 0.937 208 S CB 1.941 65.112 63.200 -0.049 0.000 1.150 208 S HN 0.255 nan 8.310 nan 0.000 0.521 209 P HA 0.284 nan 4.420 nan 0.000 0.272 209 P C -1.036 176.225 177.300 -0.065 0.000 1.240 209 P CA -0.192 62.867 63.100 -0.067 0.000 0.791 209 P CB 0.318 31.979 31.700 -0.065 0.000 0.978 210 I N 1.096 121.622 120.570 -0.073 0.000 2.312 210 I HA 0.195 4.363 4.170 -0.003 0.000 0.291 210 I C -0.005 176.062 176.117 -0.084 0.000 1.031 210 I CA -0.722 60.539 61.300 -0.065 0.000 1.293 210 I CB 1.142 39.108 38.000 -0.056 0.000 1.403 210 I HN -0.027 nan 8.210 nan 0.000 0.484 211 V N 7.225 127.096 119.914 -0.073 0.000 2.495 211 V HA 0.505 4.623 4.120 -0.003 0.000 0.298 211 V C -0.077 175.972 176.094 -0.074 0.000 1.031 211 V CA -0.778 61.471 62.300 -0.086 0.000 0.871 211 V CB 1.829 33.610 31.823 -0.071 0.000 0.988 211 V HN 0.560 nan 8.190 nan 0.000 0.432 212 K N 2.511 122.855 120.400 -0.093 0.000 2.422 212 K HA 0.808 5.126 4.320 -0.003 0.000 0.251 212 K C -1.005 175.573 176.600 -0.037 0.000 0.933 212 K CA -0.528 55.723 56.287 -0.061 0.000 0.798 212 K CB 2.406 34.862 32.500 -0.075 0.000 1.238 212 K HN 0.680 nan 8.250 nan 0.000 0.428 213 S N 1.063 116.777 115.700 0.023 0.000 2.618 213 S HA 0.791 5.259 4.470 -0.003 0.000 0.277 213 S C -1.340 173.373 174.600 0.188 0.000 1.138 213 S CA -0.872 57.354 58.200 0.043 0.000 0.844 213 S CB 1.241 64.431 63.200 -0.015 0.000 1.127 213 S HN 0.531 nan 8.310 nan 0.000 0.474 214 F N -0.489 119.525 119.950 0.106 0.000 2.645 214 F HA 0.719 5.244 4.527 -0.003 0.000 0.310 214 F C -1.381 174.522 175.800 0.172 0.000 1.102 214 F CA -0.962 57.107 58.000 0.116 0.000 0.952 214 F CB 1.026 40.093 39.000 0.112 0.000 1.326 214 F HN 0.315 nan 8.300 nan 0.000 0.456 215 N N 2.469 121.335 118.700 0.277 0.000 2.424 215 N HA 0.334 5.073 4.740 -0.003 0.000 0.271 215 N C -0.450 175.275 175.510 0.358 0.000 0.985 215 N CA -0.650 52.509 53.050 0.182 0.000 0.921 215 N CB 2.042 40.594 38.487 0.109 0.000 1.149 215 N HN 0.788 nan 8.380 nan 0.000 0.492 216 R N 0.000 120.708 120.500 0.346 0.000 2.786 216 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 216 R CA 0.000 56.290 56.100 0.317 0.000 0.921 216 R CB 0.000 30.359 30.300 0.098 0.000 0.687 216 R HN 0.000 nan 8.270 nan 0.000 0.535