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 2a1w_1_M DATA FIRST_RESID 1 DATA SEQUENCE DVLMTQSPLS LPVSLGDQAS IScRCSQSIV KSNGHTYLEW YLQKPGRSPK DATA SEQUENCE LLIYKVSNRF SGVPDRFSGS GSGTDFTLRI SRVEAEDLGV YYcFQGSHIP DATA SEQUENCE WTFGGGTKLE SKRADAAPTV SIFPPSSEQL TSGGASVVcF LNNFYPKDIN DATA SEQUENCE VKWKIDGSER QNGVLNSWTD QDSKDSTYSM SSTLTLTKDE YERHNSYTcE DATA SEQUENCE ATHKTSTSPI 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 0.000 176.319 176.300 0.031 0.000 2.045 1 D CA 0.000 54.014 54.000 0.024 0.000 0.868 1 D CB 0.000 40.817 40.800 0.028 0.000 0.688 2 V N 2.163 122.105 119.914 0.047 0.000 2.385 2 V HA 0.373 4.493 4.120 -0.000 0.000 0.269 2 V C 0.164 176.285 176.094 0.044 0.000 1.043 2 V CA -0.492 61.840 62.300 0.052 0.000 0.906 2 V CB 0.903 32.773 31.823 0.078 0.000 0.995 2 V HN 0.424 nan 8.190 nan 0.000 0.467 3 L N 6.549 127.801 121.223 0.047 0.000 2.350 3 L HA 0.562 4.902 4.340 -0.000 0.000 0.275 3 L C -0.029 176.876 176.870 0.058 0.000 1.099 3 L CA 0.222 55.095 54.840 0.054 0.000 0.808 3 L CB 1.073 43.163 42.059 0.052 0.000 1.149 3 L HN 0.553 nan 8.230 nan 0.000 0.442 4 M N 3.428 123.070 119.600 0.069 0.000 2.197 4 M HA 0.364 4.844 4.480 -0.000 0.000 0.301 4 M C -1.003 175.354 176.300 0.094 0.000 0.987 4 M CA -0.503 54.841 55.300 0.073 0.000 0.921 4 M CB 1.719 34.347 32.600 0.047 0.000 1.569 4 M HN 0.431 nan 8.290 nan 0.000 0.431 5 T N 2.837 117.447 114.554 0.094 0.000 2.770 5 T HA 0.418 4.768 4.350 -0.000 0.000 0.283 5 T C -0.200 174.571 174.700 0.118 0.000 0.988 5 T CA -0.682 61.477 62.100 0.098 0.000 0.957 5 T CB 1.267 70.182 68.868 0.079 0.000 0.930 5 T HN 0.543 nan 8.240 nan 0.000 0.443 6 Q N 1.671 121.549 119.800 0.130 0.000 2.230 6 Q HA 0.695 5.035 4.340 -0.000 0.000 0.253 6 Q C -0.591 175.483 176.000 0.124 0.000 0.919 6 Q CA -0.742 55.158 55.803 0.161 0.000 0.908 6 Q CB 1.607 30.459 28.738 0.190 0.000 1.245 6 Q HN 0.531 nan 8.270 nan 0.000 0.437 7 S N 2.097 117.873 115.700 0.126 0.000 2.548 7 S HA 0.531 5.001 4.470 -0.000 0.000 0.276 7 S C -2.450 172.193 174.600 0.071 0.000 1.129 7 S CA -1.030 57.220 58.200 0.084 0.000 0.931 7 S CB 1.786 65.028 63.200 0.069 0.000 1.068 7 S HN 0.466 nan 8.310 nan 0.000 0.480 8 P HA 0.281 nan 4.420 nan 0.000 0.286 8 P C 0.481 177.810 177.300 0.049 0.000 1.293 8 P CA -0.549 62.576 63.100 0.042 0.000 0.770 8 P CB 0.582 32.298 31.700 0.027 0.000 1.206 9 L N -1.233 120.012 121.223 0.037 0.000 2.209 9 L HA 0.037 4.377 4.340 -0.000 0.000 0.207 9 L C 1.297 178.186 176.870 0.031 0.000 1.094 9 L CA 1.572 56.432 54.840 0.034 0.000 0.790 9 L CB -0.750 41.323 42.059 0.023 0.000 0.932 9 L HN 0.536 nan 8.230 nan 0.000 0.447 10 S N -0.612 115.105 115.700 0.028 0.000 2.540 10 S HA 0.560 5.030 4.470 -0.000 0.000 0.275 10 S C -1.108 173.515 174.600 0.038 0.000 1.123 10 S CA -0.690 57.533 58.200 0.038 0.000 0.907 10 S CB 2.630 65.847 63.200 0.028 0.000 1.081 10 S HN -0.006 nan 8.310 nan 0.000 0.476 11 L N 3.092 124.345 121.223 0.051 0.000 2.415 11 L HA 0.648 4.988 4.340 -0.000 0.000 0.268 11 L C -2.837 174.070 176.870 0.062 0.000 0.984 11 L CA -1.812 53.052 54.840 0.040 0.000 0.853 11 L CB 1.898 43.965 42.059 0.014 0.000 1.215 11 L HN 0.546 nan 8.230 nan 0.000 0.419 12 P HA 0.308 nan 4.420 nan 0.000 0.287 12 P C -1.023 176.323 177.300 0.077 0.000 1.294 12 P CA -0.194 62.972 63.100 0.110 0.000 0.776 12 P CB 1.382 33.172 31.700 0.150 0.000 0.889 13 V N 0.497 120.448 119.914 0.062 0.000 2.680 13 V HA 0.567 4.687 4.120 -0.000 0.000 0.309 13 V C 0.077 176.185 176.094 0.024 0.000 1.052 13 V CA -0.912 61.406 62.300 0.029 0.000 0.908 13 V CB 1.835 33.657 31.823 -0.003 0.000 1.001 13 V HN 0.392 nan 8.190 nan 0.000 0.431 14 S N 4.137 119.844 115.700 0.011 0.000 2.510 14 S HA 0.490 4.960 4.470 -0.000 0.000 0.279 14 S C 0.104 174.694 174.600 -0.017 0.000 1.284 14 S CA -0.480 57.718 58.200 -0.004 0.000 1.059 14 S CB -0.188 63.010 63.200 -0.004 0.000 0.901 14 S HN 0.690 nan 8.310 nan 0.000 0.491 15 L N 4.196 125.405 121.223 -0.023 0.000 2.578 15 L HA 0.137 4.477 4.340 -0.000 0.000 0.279 15 L C 1.655 178.506 176.870 -0.032 0.000 1.227 15 L CA 0.843 55.666 54.840 -0.027 0.000 0.900 15 L CB -0.228 41.814 42.059 -0.029 0.000 1.144 15 L HN 1.071 nan 8.230 nan 0.000 0.496 16 G N 1.824 110.601 108.800 -0.040 0.000 2.254 16 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.225 16 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.225 16 G C 0.158 175.028 174.900 -0.050 0.000 1.003 16 G CA -0.193 44.881 45.100 -0.043 0.000 0.622 16 G HN 0.588 nan 8.290 nan 0.000 0.507 17 D N 1.553 121.926 120.400 -0.046 0.000 2.371 17 D HA 0.447 5.087 4.640 -0.000 0.000 0.242 17 D C 1.155 177.413 176.300 -0.070 0.000 1.218 17 D CA 0.133 54.104 54.000 -0.048 0.000 0.945 17 D CB 0.431 41.210 40.800 -0.035 0.000 1.137 17 D HN 0.637 nan 8.370 nan 0.000 0.464 18 Q N -0.438 119.320 119.800 -0.070 0.000 2.312 18 Q HA 0.586 4.926 4.340 -0.000 0.000 0.236 18 Q C -1.326 174.617 176.000 -0.095 0.000 0.965 18 Q CA -0.815 54.933 55.803 -0.091 0.000 0.894 18 Q CB 1.336 30.026 28.738 -0.079 0.000 1.225 18 Q HN 0.320 nan 8.270 nan 0.000 0.478 19 A N 1.358 124.102 122.820 -0.127 0.000 2.437 19 A HA 0.563 4.883 4.320 -0.000 0.000 0.293 19 A C -1.173 176.311 177.584 -0.166 0.000 1.038 19 A CA -0.619 51.336 52.037 -0.137 0.000 0.708 19 A CB 2.042 20.947 19.000 -0.159 0.000 1.251 19 A HN 0.630 nan 8.150 nan 0.000 0.409 20 S N 1.039 116.658 115.700 -0.135 0.000 2.503 20 S HA 0.798 5.268 4.470 -0.000 0.000 0.301 20 S C -0.644 173.873 174.600 -0.137 0.000 1.087 20 S CA -0.348 57.769 58.200 -0.139 0.000 1.042 20 S CB 0.871 64.020 63.200 -0.084 0.000 1.043 20 S HN 0.544 nan 8.310 nan 0.000 0.489 21 I N 1.970 122.438 120.570 -0.171 0.000 2.478 21 I HA 0.310 4.480 4.170 -0.000 0.000 0.287 21 I C -0.284 175.863 176.117 0.051 0.000 1.042 21 I CA -0.358 60.885 61.300 -0.094 0.000 1.067 21 I CB 2.191 40.071 38.000 -0.200 0.000 1.233 21 I HN 0.421 nan 8.210 nan 0.000 0.431 22 S N 4.185 119.968 115.700 0.138 0.000 2.554 22 S HA 0.445 4.915 4.470 -0.000 0.000 0.278 22 S C -0.787 174.008 174.600 0.324 0.000 1.242 22 S CA -0.456 57.871 58.200 0.212 0.000 1.051 22 S CB 1.418 64.692 63.200 0.124 0.000 0.986 22 S HN 0.724 nan 8.310 nan 0.000 0.502 23 c N 5.243 124.065 118.600 0.371 0.000 2.505 23 c HA 0.624 5.194 4.570 -0.000 0.000 0.342 23 c C -0.654 173.583 174.090 0.246 0.000 1.121 23 c CA -0.661 55.847 56.329 0.299 0.000 1.306 23 c CB -0.259 42.398 42.510 0.246 0.000 1.897 23 c HN 0.991 nan 8.230 nan 0.000 0.446 24 R N 3.814 124.414 120.500 0.167 0.000 2.664 24 R HA 0.769 5.109 4.340 -0.000 0.000 0.286 24 R C -0.841 175.530 176.300 0.118 0.000 0.967 24 R CA -0.355 55.824 56.100 0.132 0.000 0.933 24 R CB 1.594 31.945 30.300 0.085 0.000 1.146 24 R HN 0.775 nan 8.270 nan 0.000 0.468 25 C N 0.761 120.132 119.300 0.118 0.000 2.435 25 C HA 0.223 4.683 4.460 -0.000 0.000 0.333 25 C C 1.891 176.924 174.990 0.072 0.000 1.202 25 C CA -0.646 58.433 59.018 0.101 0.000 1.830 25 C CB 1.697 29.519 27.740 0.136 0.000 2.326 25 C HN 1.016 nan 8.230 nan 0.000 0.507 26 S N 0.641 116.378 115.700 0.061 0.000 2.515 26 S HA -0.028 4.442 4.470 -0.000 0.000 0.231 26 S C 0.291 174.916 174.600 0.042 0.000 0.987 26 S CA 0.485 58.712 58.200 0.045 0.000 0.936 26 S CB -0.267 62.957 63.200 0.039 0.000 0.766 26 S HN 0.939 nan 8.310 nan 0.000 0.528 27 Q N -0.487 119.348 119.800 0.058 0.000 2.630 27 Q HA 0.535 4.875 4.340 -0.000 0.000 0.295 27 Q C -1.108 174.953 176.000 0.102 0.000 0.944 27 Q CA -0.868 54.969 55.803 0.057 0.000 0.766 27 Q CB 0.851 29.606 28.738 0.027 0.000 1.471 27 Q HN -0.028 nan 8.270 nan 0.000 0.416 28 S N 0.505 116.267 115.700 0.104 0.000 2.546 28 S HA 0.123 4.593 4.470 -0.000 0.000 0.290 28 S C 0.755 175.511 174.600 0.261 0.000 1.290 28 S CA -0.208 58.085 58.200 0.154 0.000 1.069 28 S CB -0.228 63.045 63.200 0.123 0.000 0.846 28 S HN 0.521 nan 8.310 nan 0.000 0.495 29 I N 2.916 123.618 120.570 0.220 0.000 3.856 29 I HA 0.394 4.564 4.170 -0.000 0.000 0.333 29 I C -0.449 175.686 176.117 0.029 0.000 1.525 29 I CA -0.630 60.731 61.300 0.102 0.000 1.173 29 I CB 0.357 38.349 38.000 -0.013 0.000 1.175 29 I HN 0.163 nan 8.210 nan 0.000 0.424 30 V N 2.589 122.572 119.914 0.116 0.000 2.415 30 V HA 0.108 4.228 4.120 -0.000 0.000 0.267 30 V C 0.788 176.941 176.094 0.097 0.000 1.042 30 V CA -0.109 62.236 62.300 0.074 0.000 1.000 30 V CB 0.485 32.356 31.823 0.080 0.000 1.015 30 V HN 0.440 nan 8.190 nan 0.000 0.478 31 K N 3.259 123.687 120.400 0.047 0.000 2.230 31 K HA 0.086 4.406 4.320 -0.000 0.000 0.253 31 K C 1.558 178.263 176.600 0.176 0.000 1.008 31 K CA 0.395 56.744 56.287 0.104 0.000 0.910 31 K CB 0.643 33.253 32.500 0.183 0.000 0.994 31 K HN 0.774 nan 8.250 nan 0.000 0.495 32 S N 0.716 116.534 115.700 0.198 0.000 2.465 32 S HA -0.215 4.255 4.470 -0.000 0.000 0.241 32 S C 1.180 175.860 174.600 0.132 0.000 1.000 32 S CA 1.662 59.954 58.200 0.153 0.000 0.964 32 S CB -0.815 62.467 63.200 0.136 0.000 0.763 32 S HN 0.828 nan 8.310 nan 0.000 0.512 33 N N -0.120 118.683 118.700 0.172 0.000 2.336 33 N HA 0.348 5.088 4.740 -0.000 0.000 0.189 33 N C 1.267 176.876 175.510 0.164 0.000 1.113 33 N CA 0.289 53.457 53.050 0.196 0.000 0.858 33 N CB 0.142 38.793 38.487 0.274 0.000 0.970 33 N HN 0.485 nan 8.380 nan 0.000 0.471 34 G N 0.149 109.002 108.800 0.088 0.000 2.194 34 G HA2 -0.225 3.734 3.960 -0.000 0.000 0.236 34 G HA3 -0.225 3.734 3.960 -0.000 0.000 0.236 34 G C -0.362 174.425 174.900 -0.188 0.000 0.987 34 G CA -0.193 44.871 45.100 -0.059 0.000 0.635 34 G HN 0.526 nan 8.290 nan 0.000 0.520 35 H N 0.525 119.534 119.070 -0.101 0.000 2.483 35 H HA 0.534 5.090 4.556 -0.000 0.000 0.338 35 H C -0.468 174.617 175.328 -0.406 0.000 1.152 35 H CA 0.502 56.360 56.048 -0.316 0.000 1.264 35 H CB 1.496 30.917 29.762 -0.568 0.000 1.510 35 H HN 0.088 nan 8.280 nan 0.000 0.530 36 T N 3.521 117.886 114.554 -0.315 0.000 2.874 36 T HA 0.140 4.489 4.350 -0.000 0.000 0.321 36 T C -0.056 174.406 174.700 -0.396 0.000 1.075 36 T CA -0.566 61.377 62.100 -0.262 0.000 0.966 36 T CB -0.453 68.366 68.868 -0.081 0.000 1.001 36 T HN 0.393 nan 8.240 nan 0.000 0.476 37 Y N 3.087 123.287 120.300 -0.168 0.000 2.930 37 Y HA 0.363 4.913 4.550 -0.000 0.000 0.386 37 Y C 0.377 176.091 175.900 -0.311 0.000 1.185 37 Y CA -0.755 57.222 58.100 -0.204 0.000 1.922 37 Y CB -0.293 38.027 38.460 -0.233 0.000 2.006 37 Y HN 0.492 nan 8.280 nan 0.000 0.431 38 L N 2.934 123.979 121.223 -0.297 0.000 2.275 38 L HA 0.423 4.763 4.340 -0.000 0.000 0.288 38 L C -0.484 176.211 176.870 -0.291 0.000 1.046 38 L CA -0.351 54.226 54.840 -0.438 0.000 0.805 38 L CB 0.493 42.044 42.059 -0.848 0.000 1.193 38 L HN 0.260 nan 8.230 nan 0.000 0.426 39 E N 3.495 123.551 120.200 -0.240 0.000 2.320 39 E HA 0.356 4.706 4.350 -0.000 0.000 0.264 39 E C -1.810 174.576 176.600 -0.357 0.000 0.923 39 E CA -0.698 55.582 56.400 -0.201 0.000 0.796 39 E CB 1.115 30.714 29.700 -0.168 0.000 1.262 39 E HN 0.509 nan 8.360 nan 0.000 0.428 40 W N 0.419 121.599 121.300 -0.201 0.000 2.632 40 W HA 0.458 5.118 4.660 -0.000 0.000 0.328 40 W C -0.866 175.485 176.519 -0.279 0.000 1.044 40 W CA -0.533 56.769 57.345 -0.072 0.000 1.225 40 W CB 1.255 30.745 29.460 0.049 0.000 1.396 40 W HN 0.361 nan 8.180 nan 0.000 0.499 41 Y N 3.119 123.652 120.300 0.389 0.000 2.429 41 Y HA 0.545 5.095 4.550 -0.000 0.000 0.342 41 Y C -0.365 175.631 175.900 0.161 0.000 1.004 41 Y CA -1.302 56.926 58.100 0.213 0.000 1.075 41 Y CB 1.641 40.203 38.460 0.170 0.000 1.214 41 Y HN 0.141 nan 8.280 nan 0.000 0.455 42 L N 3.835 125.131 121.223 0.121 0.000 2.296 42 L HA 0.480 4.820 4.340 -0.000 0.000 0.286 42 L C -0.869 175.991 176.870 -0.015 0.000 1.023 42 L CA -0.409 54.340 54.840 -0.151 0.000 0.812 42 L CB 1.442 43.319 42.059 -0.303 0.000 1.223 42 L HN 0.702 nan 8.230 nan 0.000 0.421 43 Q N 4.270 124.068 119.800 -0.003 0.000 2.320 43 Q HA 0.379 4.719 4.340 -0.000 0.000 0.268 43 Q C -1.158 174.850 176.000 0.012 0.000 1.023 43 Q CA -0.697 55.133 55.803 0.045 0.000 0.744 43 Q CB 1.215 30.043 28.738 0.150 0.000 1.246 43 Q HN 0.644 nan 8.270 nan 0.000 0.462 44 K N 4.056 124.455 120.400 -0.001 0.000 2.144 44 K HA 0.378 4.698 4.320 -0.000 0.000 0.270 44 K C -2.329 174.281 176.600 0.018 0.000 1.005 44 K CA -1.730 54.561 56.287 0.007 0.000 0.932 44 K CB 0.740 33.242 32.500 0.005 0.000 1.021 44 K HN 0.429 nan 8.250 nan 0.000 0.462 45 P HA -0.089 nan 4.420 nan 0.000 0.261 45 P C 0.277 177.586 177.300 0.015 0.000 1.173 45 P CA 0.665 63.782 63.100 0.028 0.000 0.760 45 P CB 0.310 32.029 31.700 0.031 0.000 0.783 46 G N 2.488 111.295 108.800 0.012 0.000 2.273 46 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.280 46 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.280 46 G C 0.077 174.974 174.900 -0.006 0.000 1.047 46 G CA 0.011 45.112 45.100 0.001 0.000 0.869 46 G HN 0.687 nan 8.290 nan 0.000 0.502 47 R N -0.955 119.540 120.500 -0.008 0.000 2.799 47 R HA 0.613 4.953 4.340 -0.000 0.000 0.270 47 R C 0.122 176.405 176.300 -0.028 0.000 1.010 47 R CA -0.210 55.881 56.100 -0.014 0.000 0.916 47 R CB 1.439 31.735 30.300 -0.006 0.000 1.228 47 R HN 0.406 nan 8.270 nan 0.000 0.469 48 S N 1.180 116.857 115.700 -0.038 0.000 2.584 48 S HA 0.401 4.870 4.470 -0.000 0.000 0.273 48 S C -2.286 172.279 174.600 -0.057 0.000 1.311 48 S CA -1.253 56.908 58.200 -0.066 0.000 1.034 48 S CB 0.927 64.085 63.200 -0.070 0.000 0.939 48 S HN 0.275 nan 8.310 nan 0.000 0.513 49 P HA 0.129 nan 4.420 nan 0.000 0.269 49 P C -0.681 176.630 177.300 0.019 0.000 1.200 49 P CA 0.226 63.290 63.100 -0.060 0.000 0.779 49 P CB 0.224 31.774 31.700 -0.251 0.000 0.841 50 K N 2.052 122.535 120.400 0.139 0.000 2.513 50 K HA 0.486 4.806 4.320 -0.000 0.000 0.251 50 K C -1.654 175.051 176.600 0.175 0.000 0.939 50 K CA -0.874 55.489 56.287 0.126 0.000 0.793 50 K CB 0.805 33.338 32.500 0.055 0.000 1.241 50 K HN 0.178 nan 8.250 nan 0.000 0.431 51 L N 5.437 126.678 121.223 0.030 0.000 2.410 51 L HA 0.308 4.648 4.340 -0.000 0.000 0.273 51 L C -0.472 176.298 176.870 -0.167 0.000 1.152 51 L CA 0.421 55.073 54.840 -0.312 0.000 0.855 51 L CB 0.228 41.871 42.059 -0.693 0.000 1.129 51 L HN 0.983 nan 8.230 nan 0.000 0.463 52 L N 4.595 125.716 121.223 -0.170 0.000 2.670 52 L HA 0.337 4.677 4.340 -0.000 0.000 0.177 52 L C -0.077 176.822 176.870 0.049 0.000 1.181 52 L CA -0.170 54.621 54.840 -0.081 0.000 0.856 52 L CB 0.114 42.062 42.059 -0.185 0.000 1.205 52 L HN 0.407 nan 8.230 nan 0.000 0.506 53 I N 0.044 120.656 120.570 0.069 0.000 2.474 53 I HA 0.282 4.452 4.170 -0.000 0.000 0.294 53 I C -0.984 175.200 176.117 0.111 0.000 1.005 53 I CA -0.577 60.794 61.300 0.118 0.000 1.113 53 I CB 1.522 39.630 38.000 0.180 0.000 1.289 53 I HN 0.101 nan 8.210 nan 0.000 0.436 54 Y N 2.143 122.446 120.300 0.005 0.000 2.570 54 Y HA 0.561 5.111 4.550 -0.000 0.000 0.345 54 Y C 0.232 176.129 175.900 -0.005 0.000 1.014 54 Y CA -1.642 56.436 58.100 -0.037 0.000 1.063 54 Y CB 0.985 39.419 38.460 -0.043 0.000 1.272 54 Y HN 0.536 nan 8.280 nan 0.000 0.477 55 K N 2.128 122.557 120.400 0.049 0.000 3.311 55 K HA -0.234 4.086 4.320 -0.000 0.000 0.270 55 K C 0.166 176.690 176.600 -0.126 0.000 0.927 55 K CA 0.997 57.239 56.287 -0.073 0.000 0.706 55 K CB -1.415 31.069 32.500 -0.026 0.000 1.418 55 K HN 0.846 nan 8.250 nan 0.000 0.459 56 V N -3.731 116.121 119.914 -0.104 0.000 0.508 56 V HA -0.461 3.659 4.120 -0.000 0.000 0.092 56 V C 1.233 177.356 176.094 0.049 0.000 2.282 56 V CA 2.454 64.743 62.300 -0.018 0.000 3.591 56 V CB -1.431 30.415 31.823 0.038 0.000 0.878 56 V HN 0.830 nan 8.190 nan 0.000 0.919 57 S N -0.929 114.748 115.700 -0.039 0.000 2.787 57 S HA 0.303 4.773 4.470 -0.000 0.000 0.255 57 S C 0.020 174.554 174.600 -0.110 0.000 1.051 57 S CA 0.365 58.548 58.200 -0.029 0.000 1.124 57 S CB 0.061 63.259 63.200 -0.003 0.000 1.104 57 S HN 0.778 nan 8.310 nan 0.000 0.623 58 N N 2.302 120.830 118.700 -0.287 0.000 2.422 58 N HA 0.352 5.092 4.740 -0.000 0.000 0.264 58 N C -0.609 174.698 175.510 -0.338 0.000 1.063 58 N CA -0.445 52.348 53.050 -0.429 0.000 0.959 58 N CB 0.635 38.602 38.487 -0.867 0.000 1.087 58 N HN 0.223 nan 8.380 nan 0.000 0.483 59 R N 1.790 122.248 120.500 -0.069 0.000 2.442 59 R HA 0.117 4.457 4.340 -0.000 0.000 0.291 59 R C -0.130 176.343 176.300 0.288 0.000 1.069 59 R CA -0.353 55.806 56.100 0.099 0.000 1.022 59 R CB 0.308 30.668 30.300 0.099 0.000 0.976 59 R HN 0.458 nan 8.270 nan 0.000 0.443 60 F N 1.283 121.369 119.950 0.227 0.000 2.480 60 F HA 0.013 4.540 4.527 -0.000 0.000 0.319 60 F C 0.425 176.296 175.800 0.118 0.000 1.230 60 F CA -0.114 58.034 58.000 0.246 0.000 1.285 60 F CB 0.729 39.807 39.000 0.131 0.000 1.208 60 F HN 0.431 nan 8.300 nan 0.000 0.579 61 S N 1.921 117.127 115.700 -0.823 0.000 2.563 61 S HA 0.308 4.778 4.470 -0.000 0.000 0.294 61 S C 0.904 175.338 174.600 -0.278 0.000 1.279 61 S CA 0.493 58.362 58.200 -0.552 0.000 1.069 61 S CB -0.198 62.568 63.200 -0.723 0.000 0.828 61 S HN 1.360 nan 8.310 nan 0.000 0.497 62 G N 1.880 110.607 108.800 -0.122 0.000 2.233 62 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.270 62 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.270 62 G C 0.091 175.006 174.900 0.025 0.000 1.011 62 G CA 0.213 45.291 45.100 -0.036 0.000 0.762 62 G HN 0.737 nan 8.290 nan 0.000 0.511 63 V N 1.552 121.495 119.914 0.048 0.000 2.461 63 V HA 0.391 4.511 4.120 -0.000 0.000 0.275 63 V C -1.008 175.177 176.094 0.151 0.000 1.047 63 V CA -1.428 60.929 62.300 0.095 0.000 0.955 63 V CB 1.253 33.123 31.823 0.078 0.000 0.988 63 V HN 0.179 nan 8.190 nan 0.000 0.471 64 P HA 0.190 nan 4.420 nan 0.000 0.271 64 P C 0.124 177.553 177.300 0.215 0.000 1.233 64 P CA -0.330 62.893 63.100 0.205 0.000 0.789 64 P CB 0.637 32.467 31.700 0.216 0.000 0.951 65 D N -0.075 120.390 120.400 0.109 0.000 2.309 65 D HA -0.142 4.497 4.640 -0.000 0.000 0.212 65 D C 1.783 178.103 176.300 0.034 0.000 0.968 65 D CA 0.896 54.938 54.000 0.070 0.000 0.882 65 D CB -0.278 40.540 40.800 0.030 0.000 0.918 65 D HN 0.471 nan 8.370 nan 0.000 0.503 66 R N -0.085 120.399 120.500 -0.026 0.000 2.237 66 R HA -0.030 4.310 4.340 -0.000 0.000 0.219 66 R C 0.046 176.173 176.300 -0.290 0.000 1.080 66 R CA 0.433 56.419 56.100 -0.190 0.000 0.995 66 R CB -0.495 29.624 30.300 -0.302 0.000 0.875 66 R HN 0.061 nan 8.270 nan 0.000 0.462 67 F N 1.825 121.765 119.950 -0.016 0.000 2.385 67 F HA 0.328 4.855 4.527 -0.000 0.000 0.336 67 F C 0.501 176.275 175.800 -0.044 0.000 1.100 67 F CA -0.300 57.678 58.000 -0.036 0.000 1.116 67 F CB 1.634 40.636 39.000 0.003 0.000 1.166 67 F HN 0.081 nan 8.300 nan 0.000 0.511 68 S N 0.927 116.688 115.700 0.102 0.000 2.537 68 S HA 0.842 5.312 4.470 -0.000 0.000 0.271 68 S C -0.862 173.734 174.600 -0.007 0.000 1.148 68 S CA -0.873 57.352 58.200 0.041 0.000 0.868 68 S CB 1.499 64.705 63.200 0.010 0.000 1.115 68 S HN 0.978 nan 8.310 nan 0.000 0.461 69 G N 0.456 109.272 108.800 0.027 0.000 2.482 69 G HA2 0.764 4.724 3.960 -0.000 0.000 0.317 69 G HA3 0.764 4.724 3.960 -0.000 0.000 0.317 69 G C -0.538 174.431 174.900 0.114 0.000 1.241 69 G CA -0.337 44.806 45.100 0.071 0.000 0.967 69 G HN 1.588 nan 8.290 nan 0.000 0.482 70 S N -0.458 115.344 115.700 0.169 0.000 2.794 70 S HA 0.970 5.440 4.470 -0.000 0.000 0.299 70 S C -0.006 174.747 174.600 0.255 0.000 1.179 70 S CA 0.025 58.322 58.200 0.160 0.000 0.838 70 S CB 1.654 64.896 63.200 0.070 0.000 1.206 70 S HN 2.623 nan 8.310 nan 0.000 0.523 71 G N -0.204 108.666 108.800 0.118 0.000 2.459 71 G HA2 0.417 4.377 3.960 -0.000 0.000 0.685 71 G HA3 0.417 4.377 3.960 -0.000 0.000 0.685 71 G C -0.876 173.918 174.900 -0.177 0.000 1.303 71 G CA -0.333 44.699 45.100 -0.113 0.000 0.907 71 G HN 1.797 nan 8.290 nan 0.000 0.632 72 S N -0.606 114.792 115.700 -0.503 0.000 2.556 72 S HA 0.943 5.413 4.470 -0.000 0.000 0.271 72 S C 1.032 175.384 174.600 -0.413 0.000 1.135 72 S CA 0.612 58.650 58.200 -0.269 0.000 0.858 72 S CB 1.398 64.538 63.200 -0.099 0.000 1.114 72 S HN 2.874 nan 8.310 nan 0.000 0.468 73 G N 2.054 110.805 108.800 -0.082 0.000 3.181 73 G HA2 -0.397 3.563 3.960 -0.000 0.000 0.322 73 G HA3 -0.397 3.563 3.960 -0.000 0.000 0.322 73 G C 0.896 175.801 174.900 0.009 0.000 1.246 73 G CA 1.639 46.731 45.100 -0.014 0.000 0.989 73 G HN 1.818 nan 8.290 nan 0.000 0.607 74 T N -2.195 112.285 114.554 -0.124 0.000 3.044 74 T HA 0.482 4.832 4.350 -0.000 0.000 0.260 74 T C 0.127 174.757 174.700 -0.117 0.000 1.019 74 T CA 1.168 63.256 62.100 -0.020 0.000 0.921 74 T CB 0.799 69.672 68.868 0.008 0.000 1.053 74 T HN 0.604 nan 8.240 nan 0.000 0.533 75 D N 0.299 120.411 120.400 -0.480 0.000 2.549 75 D HA 0.569 5.209 4.640 -0.000 0.000 0.251 75 D C -1.594 174.290 176.300 -0.694 0.000 1.153 75 D CA -0.610 53.167 54.000 -0.371 0.000 0.861 75 D CB 0.911 41.580 40.800 -0.217 0.000 1.207 75 D HN 0.139 nan 8.370 nan 0.000 0.543 76 F N 1.164 121.184 119.950 0.117 0.000 2.565 76 F HA 0.546 5.073 4.527 -0.000 0.000 0.313 76 F C 0.197 176.167 175.800 0.283 0.000 1.091 76 F CA -0.702 57.412 58.000 0.190 0.000 0.915 76 F CB 2.679 41.802 39.000 0.206 0.000 1.208 76 F HN -0.006 nan 8.300 nan 0.000 0.453 77 T N 3.494 118.292 114.554 0.407 0.000 2.848 77 T HA 0.540 4.890 4.350 -0.000 0.000 0.285 77 T C -1.367 173.351 174.700 0.031 0.000 0.995 77 T CA -0.470 61.750 62.100 0.200 0.000 0.970 77 T CB 1.668 70.577 68.868 0.069 0.000 0.976 77 T HN 0.436 nan 8.240 nan 0.000 0.441 78 L N 3.246 124.256 121.223 -0.355 0.000 2.295 78 L HA 0.794 5.134 4.340 -0.000 0.000 0.285 78 L C -0.266 176.366 176.870 -0.397 0.000 1.035 78 L CA -0.437 53.989 54.840 -0.691 0.000 0.806 78 L CB 1.077 42.140 42.059 -1.659 0.000 1.214 78 L HN 0.526 nan 8.230 nan 0.000 0.426 79 R N 4.414 124.758 120.500 -0.260 0.000 2.561 79 R HA 0.732 5.072 4.340 -0.000 0.000 0.297 79 R C -1.639 174.546 176.300 -0.190 0.000 0.969 79 R CA -0.337 55.651 56.100 -0.187 0.000 0.879 79 R CB 1.222 31.451 30.300 -0.118 0.000 1.178 79 R HN 0.684 nan 8.270 nan 0.000 0.445 80 I N 3.531 123.953 120.570 -0.248 0.000 2.439 80 I HA 0.199 4.369 4.170 -0.000 0.000 0.283 80 I C 0.990 176.950 176.117 -0.261 0.000 1.023 80 I CA -0.475 60.608 61.300 -0.360 0.000 1.100 80 I CB 2.218 39.935 38.000 -0.472 0.000 1.238 80 I HN 0.804 nan 8.210 nan 0.000 0.445 81 S N 5.128 120.688 115.700 -0.233 0.000 2.387 81 S HA -0.036 4.434 4.470 -0.000 0.000 0.226 81 S C 0.793 175.310 174.600 -0.138 0.000 1.026 81 S CA 0.461 58.569 58.200 -0.154 0.000 0.972 81 S CB -0.120 63.009 63.200 -0.119 0.000 0.814 81 S HN 0.738 nan 8.310 nan 0.000 0.477 82 R N 0.862 121.264 120.500 -0.163 0.000 2.539 82 R HA 0.664 5.004 4.340 -0.000 0.000 0.295 82 R C -1.549 174.665 176.300 -0.144 0.000 1.138 82 R CA -0.636 55.388 56.100 -0.126 0.000 0.936 82 R CB 0.644 30.890 30.300 -0.089 0.000 1.182 82 R HN 0.018 nan 8.270 nan 0.000 0.459 83 V N 2.952 122.792 119.914 -0.122 0.000 2.572 83 V HA 0.160 4.280 4.120 -0.000 0.000 0.291 83 V C 0.538 176.598 176.094 -0.057 0.000 1.039 83 V CA 0.079 62.317 62.300 -0.103 0.000 1.055 83 V CB 0.579 32.359 31.823 -0.071 0.000 0.969 83 V HN 0.733 nan 8.190 nan 0.000 0.482 84 E N 2.446 122.627 120.200 -0.033 0.000 2.281 84 E HA 0.616 4.966 4.350 -0.000 0.000 0.257 84 E C 1.046 177.660 176.600 0.025 0.000 0.971 84 E CA -0.386 56.011 56.400 -0.005 0.000 0.839 84 E CB 1.714 31.416 29.700 0.003 0.000 1.238 84 E HN 0.589 nan 8.360 nan 0.000 0.412 85 A N 1.228 124.060 122.820 0.020 0.000 1.908 85 A HA -0.229 4.091 4.320 -0.000 0.000 0.218 85 A C 1.811 179.424 177.584 0.048 0.000 1.181 85 A CA 1.946 53.996 52.037 0.023 0.000 0.627 85 A CB -0.654 18.351 19.000 0.008 0.000 0.818 85 A HN 0.727 nan 8.150 nan 0.000 0.445 86 E N -0.226 120.012 120.200 0.063 0.000 2.418 86 E HA -0.165 4.185 4.350 -0.000 0.000 0.197 86 E C 0.057 176.739 176.600 0.137 0.000 1.026 86 E CA 1.132 57.583 56.400 0.085 0.000 0.862 86 E CB -0.375 29.375 29.700 0.084 0.000 0.799 86 E HN 0.537 nan 8.360 nan 0.000 0.518 87 D N 1.209 121.712 120.400 0.172 0.000 2.355 87 D HA 0.094 4.734 4.640 -0.000 0.000 0.218 87 D C 0.582 177.052 176.300 0.283 0.000 1.004 87 D CA 0.198 54.374 54.000 0.294 0.000 0.880 87 D CB 0.109 41.079 40.800 0.283 0.000 0.911 87 D HN 0.242 nan 8.370 nan 0.000 0.528 88 L N 0.612 121.936 121.223 0.168 0.000 2.410 88 L HA 0.468 4.807 4.340 -0.000 0.000 0.273 88 L C 1.189 178.122 176.870 0.106 0.000 1.144 88 L CA -0.019 54.910 54.840 0.149 0.000 0.863 88 L CB 0.888 42.997 42.059 0.084 0.000 1.140 88 L HN 0.010 nan 8.230 nan 0.000 0.463 89 G N 2.281 111.154 108.800 0.123 0.000 2.367 89 G HA2 0.290 4.250 3.960 -0.000 0.000 0.272 89 G HA3 0.290 4.250 3.960 -0.000 0.000 0.272 89 G C -1.716 173.206 174.900 0.037 0.000 1.271 89 G CA -0.707 44.413 45.100 0.033 0.000 0.893 89 G HN 0.254 nan 8.290 nan 0.000 0.485 90 V N 0.827 120.713 119.914 -0.046 0.000 2.384 90 V HA 0.549 4.669 4.120 -0.000 0.000 0.287 90 V C -1.088 174.928 176.094 -0.130 0.000 1.020 90 V CA -0.629 61.645 62.300 -0.044 0.000 0.850 90 V CB 0.834 32.630 31.823 -0.045 0.000 0.987 90 V HN 0.536 nan 8.190 nan 0.000 0.436 91 Y N 4.213 124.508 120.300 -0.008 0.000 2.326 91 Y HA 0.601 5.151 4.550 -0.000 0.000 0.337 91 Y C -0.349 175.633 175.900 0.135 0.000 1.023 91 Y CA -0.321 57.886 58.100 0.179 0.000 1.143 91 Y CB 1.192 39.780 38.460 0.214 0.000 1.183 91 Y HN 0.542 nan 8.280 nan 0.000 0.485 92 Y N 1.767 122.387 120.300 0.534 0.000 2.409 92 Y HA 0.484 5.034 4.550 -0.000 0.000 0.343 92 Y C -0.108 175.973 175.900 0.302 0.000 0.973 92 Y CA -1.429 56.927 58.100 0.427 0.000 1.064 92 Y CB 1.354 40.052 38.460 0.396 0.000 1.207 92 Y HN 0.688 nan 8.280 nan 0.000 0.452 93 c N 2.103 120.751 118.600 0.081 0.000 2.350 93 c HA 0.783 5.353 4.570 -0.000 0.000 0.348 93 c C -0.582 173.478 174.090 -0.049 0.000 1.260 93 c CA -1.193 54.843 56.329 -0.487 0.000 1.966 93 c CB -0.602 41.299 42.510 -1.014 0.000 2.380 93 c HN 0.772 nan 8.230 nan 0.000 0.535 94 F N 3.491 123.246 119.950 -0.325 0.000 2.540 94 F HA 0.640 5.167 4.527 -0.000 0.000 0.317 94 F C -0.522 175.011 175.800 -0.445 0.000 1.104 94 F CA -0.496 57.227 58.000 -0.461 0.000 0.913 94 F CB 1.764 40.487 39.000 -0.461 0.000 1.170 94 F HN 0.808 nan 8.300 nan 0.000 0.450 95 Q N 3.718 122.730 119.800 -1.314 0.000 2.333 95 Q HA 0.624 4.964 4.340 -0.000 0.000 0.267 95 Q C -0.544 174.563 176.000 -1.488 0.000 1.012 95 Q CA -0.701 54.471 55.803 -1.052 0.000 0.824 95 Q CB 1.730 30.137 28.738 -0.552 0.000 1.290 95 Q HN 0.852 nan 8.270 nan 0.000 0.449 96 G N 1.479 109.652 108.800 -1.045 0.000 3.899 96 G HA2 0.164 4.124 3.960 -0.000 0.000 0.293 96 G HA3 0.164 4.124 3.960 -0.000 0.000 0.293 96 G C 0.209 174.741 174.900 -0.613 0.000 1.054 96 G CA -0.161 44.208 45.100 -1.218 0.000 0.846 96 G HN 0.587 nan 8.290 nan 0.000 0.525 97 S N 0.140 115.630 115.700 -0.349 0.000 2.404 97 S HA 0.140 4.610 4.470 -0.000 0.000 0.223 97 S C 0.518 174.906 174.600 -0.353 0.000 1.040 97 S CA 0.353 58.376 58.200 -0.295 0.000 0.957 97 S CB 0.076 63.003 63.200 -0.456 0.000 0.826 97 S HN 0.483 nan 8.310 nan 0.000 0.491 98 H N 0.206 119.363 119.070 0.145 0.000 2.600 98 H HA 0.366 4.922 4.556 -0.000 0.000 0.357 98 H C -0.570 174.860 175.328 0.170 0.000 1.106 98 H CA -0.903 55.230 56.048 0.142 0.000 1.193 98 H CB 0.838 30.642 29.762 0.069 0.000 1.594 98 H HN 0.074 nan 8.280 nan 0.000 0.526 99 I N 4.495 125.168 120.570 0.172 0.000 2.556 99 I HA 0.077 4.247 4.170 -0.000 0.000 0.284 99 I C -1.626 174.485 176.117 -0.010 0.000 1.114 99 I CA -1.480 59.784 61.300 -0.061 0.000 1.418 99 I CB 0.209 38.117 38.000 -0.153 0.000 1.394 99 I HN 0.330 nan 8.210 nan 0.000 0.552 100 P HA 0.189 nan 4.420 nan 0.000 0.284 100 P C -0.841 176.473 177.300 0.023 0.000 1.253 100 P CA -0.513 62.524 63.100 -0.105 0.000 0.800 100 P CB 0.585 32.251 31.700 -0.057 0.000 0.961 101 W N 1.997 123.261 121.300 -0.060 0.000 2.210 101 W HA 0.265 4.925 4.660 -0.000 0.000 0.330 101 W C 0.795 177.211 176.519 -0.172 0.000 1.334 101 W CA 0.041 57.267 57.345 -0.199 0.000 1.227 101 W CB -0.372 29.010 29.460 -0.129 0.000 1.178 101 W HN 0.361 nan 8.180 nan 0.000 0.560 102 T N -0.147 114.324 114.554 -0.137 0.000 2.906 102 T HA 0.781 5.131 4.350 -0.000 0.000 0.295 102 T C -1.128 173.440 174.700 -0.220 0.000 1.075 102 T CA -0.813 61.260 62.100 -0.045 0.000 1.005 102 T CB 1.898 70.776 68.868 0.017 0.000 1.136 102 T HN 0.060 nan 8.240 nan 0.000 0.498 103 F N -0.065 119.939 119.950 0.090 0.000 2.538 103 F HA 0.698 5.225 4.527 -0.000 0.000 0.325 103 F C 1.114 176.991 175.800 0.128 0.000 1.066 103 F CA -0.565 57.519 58.000 0.140 0.000 0.946 103 F CB 2.039 41.128 39.000 0.148 0.000 1.199 103 F HN 1.022 nan 8.300 nan 0.000 0.473 104 G N 0.210 109.228 108.800 0.363 0.000 2.537 104 G HA2 0.382 4.342 3.960 -0.000 0.000 0.273 104 G HA3 0.382 4.342 3.960 -0.000 0.000 0.273 104 G C 0.970 176.089 174.900 0.366 0.000 1.189 104 G CA -0.211 45.056 45.100 0.279 0.000 0.881 104 G HN 0.931 nan 8.290 nan 0.000 0.535 105 G N -0.690 108.254 108.800 0.241 0.000 2.462 105 G HA2 0.389 4.349 3.960 -0.000 0.000 0.220 105 G HA3 0.389 4.349 3.960 -0.000 0.000 0.220 105 G C 1.054 176.042 174.900 0.147 0.000 1.121 105 G CA 1.110 46.336 45.100 0.211 0.000 0.758 105 G HN 2.084 nan 8.290 nan 0.000 0.559 106 G N -2.331 106.477 108.800 0.013 0.000 2.784 106 G HA2 0.219 4.179 3.960 -0.000 0.000 0.686 106 G HA3 0.219 4.179 3.960 -0.000 0.000 0.686 106 G C -0.582 174.241 174.900 -0.128 0.000 1.156 106 G CA -0.355 44.513 45.100 -0.387 0.000 0.757 106 G HN 0.636 nan 8.290 nan 0.000 0.642 107 T N 2.659 117.184 114.554 -0.048 0.000 2.807 107 T HA 0.599 4.949 4.350 -0.000 0.000 0.279 107 T C 0.300 175.051 174.700 0.086 0.000 0.993 107 T CA -0.758 61.378 62.100 0.060 0.000 0.970 107 T CB 1.378 70.324 68.868 0.130 0.000 0.950 107 T HN 0.740 nan 8.240 nan 0.000 0.441 108 K N 3.200 123.646 120.400 0.076 0.000 2.267 108 K HA 0.442 4.762 4.320 -0.000 0.000 0.282 108 K C -0.671 176.016 176.600 0.146 0.000 1.078 108 K CA -0.867 55.489 56.287 0.115 0.000 0.903 108 K CB 0.973 33.526 32.500 0.088 0.000 1.111 108 K HN 0.312 nan 8.250 nan 0.000 0.475 109 L N 3.000 124.356 121.223 0.221 0.000 2.360 109 L HA 0.150 4.490 4.340 -0.000 0.000 0.276 109 L C -0.465 176.501 176.870 0.160 0.000 1.121 109 L CA 0.705 55.654 54.840 0.182 0.000 0.845 109 L CB 0.438 42.649 42.059 0.252 0.000 1.143 109 L HN 0.674 nan 8.230 nan 0.000 0.452 110 E N 1.769 122.048 120.200 0.131 0.000 2.369 110 E HA 0.512 4.862 4.350 -0.000 0.000 0.270 110 E C -1.111 175.560 176.600 0.119 0.000 0.909 110 E CA -0.857 55.629 56.400 0.144 0.000 0.775 110 E CB 1.834 31.660 29.700 0.210 0.000 1.270 110 E HN 0.600 nan 8.360 nan 0.000 0.445 111 S N 1.000 116.760 115.700 0.100 0.000 2.508 111 S HA 0.381 4.850 4.470 -0.000 0.000 0.284 111 S C -0.241 174.395 174.600 0.059 0.000 1.192 111 S CA -0.957 57.271 58.200 0.047 0.000 1.070 111 S CB 1.011 64.200 63.200 -0.019 0.000 1.004 111 S HN 0.315 nan 8.310 nan 0.000 0.493 112 K N 2.203 122.627 120.400 0.040 0.000 2.322 112 K HA 0.340 4.660 4.320 -0.000 0.000 0.283 112 K C 0.344 176.817 176.600 -0.211 0.000 1.042 112 K CA -0.262 56.044 56.287 0.032 0.000 0.958 112 K CB 0.620 33.166 32.500 0.077 0.000 0.984 112 K HN 0.840 nan 8.250 nan 0.000 0.473 113 R N 0.489 120.638 120.500 -0.585 0.000 2.869 113 R HA 0.636 4.976 4.340 -0.000 0.000 0.263 113 R C -1.093 175.014 176.300 -0.323 0.000 1.066 113 R CA -1.073 54.723 56.100 -0.507 0.000 0.960 113 R CB 0.765 30.728 30.300 -0.561 0.000 1.221 113 R HN 0.452 nan 8.270 nan 0.000 0.474 114 A N 1.044 123.781 122.820 -0.139 0.000 2.483 114 A HA 0.163 4.483 4.320 -0.000 0.000 0.238 114 A C -0.527 177.127 177.584 0.117 0.000 1.070 114 A CA -0.137 51.909 52.037 0.014 0.000 0.770 114 A CB -0.164 18.844 19.000 0.012 0.000 1.008 114 A HN 0.684 nan 8.150 nan 0.000 0.497 115 D N 0.277 120.807 120.400 0.218 0.000 2.449 115 D HA 0.430 5.069 4.640 -0.000 0.000 0.236 115 D C 0.158 176.596 176.300 0.229 0.000 1.149 115 D CA 1.478 55.657 54.000 0.297 0.000 0.878 115 D CB 0.861 41.800 40.800 0.231 0.000 1.198 115 D HN 0.755 nan 8.370 nan 0.000 0.446 116 A N 0.871 123.860 122.820 0.282 0.000 2.398 116 A HA 0.682 5.002 4.320 -0.000 0.000 0.301 116 A C -0.402 177.331 177.584 0.249 0.000 1.041 116 A CA -0.679 51.495 52.037 0.230 0.000 0.711 116 A CB 1.461 20.595 19.000 0.224 0.000 1.240 116 A HN 0.546 nan 8.150 nan 0.000 0.420 117 A N 3.535 126.461 122.820 0.177 0.000 2.407 117 A HA 0.712 5.032 4.320 -0.000 0.000 0.248 117 A C -2.283 175.410 177.584 0.182 0.000 1.082 117 A CA -1.212 50.913 52.037 0.146 0.000 0.785 117 A CB -0.311 18.743 19.000 0.091 0.000 1.020 117 A HN 0.597 nan 8.150 nan 0.000 0.489 118 P HA 0.231 nan 4.420 nan 0.000 0.278 118 P C -0.516 176.861 177.300 0.128 0.000 1.238 118 P CA -0.103 63.118 63.100 0.203 0.000 0.794 118 P CB 0.720 32.450 31.700 0.049 0.000 0.955 119 T N 1.940 116.585 114.554 0.152 0.000 2.737 119 T HA 0.221 4.571 4.350 -0.000 0.000 0.296 119 T C 0.274 175.040 174.700 0.110 0.000 0.922 119 T CA -0.113 62.052 62.100 0.109 0.000 1.079 119 T CB -0.050 68.883 68.868 0.107 0.000 0.892 119 T HN 0.091 nan 8.240 nan 0.000 0.514 120 V N 4.047 123.996 119.914 0.057 0.000 2.394 120 V HA 0.439 4.559 4.120 -0.000 0.000 0.282 120 V C 0.216 176.317 176.094 0.012 0.000 1.031 120 V CA -0.482 61.835 62.300 0.029 0.000 0.881 120 V CB 1.618 33.417 31.823 -0.040 0.000 0.982 120 V HN 0.885 nan 8.190 nan 0.000 0.451 121 S N 5.278 121.001 115.700 0.039 0.000 2.561 121 S HA 0.633 5.103 4.470 -0.000 0.000 0.303 121 S C -0.549 173.908 174.600 -0.237 0.000 1.110 121 S CA -0.346 57.795 58.200 -0.098 0.000 1.034 121 S CB 1.514 64.742 63.200 0.046 0.000 1.010 121 S HN 0.656 nan 8.310 nan 0.000 0.482 122 I N 3.190 123.538 120.570 -0.370 0.000 2.525 122 I HA 0.625 4.795 4.170 -0.000 0.000 0.301 122 I C -1.718 174.064 176.117 -0.558 0.000 0.992 122 I CA -0.975 60.179 61.300 -0.244 0.000 1.162 122 I CB 0.860 38.883 38.000 0.038 0.000 1.332 122 I HN 0.550 nan 8.210 nan 0.000 0.458 123 F N 6.815 126.718 119.950 -0.078 0.000 2.579 123 F HA 0.461 4.988 4.527 -0.000 0.000 0.325 123 F C -2.291 173.323 175.800 -0.311 0.000 1.162 123 F CA -1.954 55.913 58.000 -0.221 0.000 0.946 123 F CB 1.459 40.340 39.000 -0.198 0.000 1.211 123 F HN 0.265 nan 8.300 nan 0.000 0.447 124 P HA 0.149 nan 4.420 nan 0.000 0.270 124 P C -2.551 174.619 177.300 -0.216 0.000 1.223 124 P CA -1.069 61.733 63.100 -0.496 0.000 0.785 124 P CB 0.019 31.333 31.700 -0.643 0.000 0.923 125 P HA 0.012 nan 4.420 nan 0.000 0.264 125 P C -0.004 177.184 177.300 -0.187 0.000 1.193 125 P CA 0.192 63.123 63.100 -0.282 0.000 0.763 125 P CB 0.060 31.448 31.700 -0.520 0.000 0.810 126 S N 1.214 116.832 115.700 -0.137 0.000 2.573 126 S HA 0.006 4.476 4.470 -0.000 0.000 0.277 126 S C 1.654 176.205 174.600 -0.081 0.000 1.346 126 S CA 0.154 58.300 58.200 -0.091 0.000 1.034 126 S CB 0.630 63.784 63.200 -0.077 0.000 0.879 126 S HN 0.432 nan 8.310 nan 0.000 0.528 127 S N 1.228 116.899 115.700 -0.049 0.000 2.383 127 S HA -0.195 4.275 4.470 -0.000 0.000 0.229 127 S C 1.654 176.233 174.600 -0.036 0.000 1.030 127 S CA 1.858 60.039 58.200 -0.032 0.000 1.002 127 S CB -0.843 62.349 63.200 -0.014 0.000 0.829 127 S HN 0.827 nan 8.310 nan 0.000 0.467 128 E N 0.891 121.067 120.200 -0.039 0.000 2.065 128 E HA -0.233 4.117 4.350 -0.000 0.000 0.201 128 E C 2.223 178.796 176.600 -0.046 0.000 1.016 128 E CA 1.840 58.217 56.400 -0.037 0.000 0.818 128 E CB -0.320 29.357 29.700 -0.039 0.000 0.749 128 E HN 0.679 nan 8.360 nan 0.000 0.453 129 Q N -0.045 119.716 119.800 -0.066 0.000 2.124 129 Q HA -0.140 4.200 4.340 -0.000 0.000 0.202 129 Q C 2.035 177.991 176.000 -0.073 0.000 0.977 129 Q CA 1.035 56.792 55.803 -0.077 0.000 0.850 129 Q CB -0.033 28.641 28.738 -0.107 0.000 0.901 129 Q HN 0.309 nan 8.270 nan 0.000 0.429 130 L N 0.359 121.537 121.223 -0.075 0.000 2.275 130 L HA -0.121 4.219 4.340 -0.000 0.000 0.215 130 L C 2.631 179.488 176.870 -0.023 0.000 1.119 130 L CA 1.384 56.193 54.840 -0.052 0.000 0.790 130 L CB -0.662 41.373 42.059 -0.040 0.000 0.919 130 L HN 0.403 nan 8.230 nan 0.000 0.443 131 T N -4.341 110.200 114.554 -0.022 0.000 2.867 131 T HA -0.099 4.251 4.350 -0.000 0.000 0.268 131 T C 1.548 176.239 174.700 -0.014 0.000 1.057 131 T CA 1.213 63.305 62.100 -0.013 0.000 1.136 131 T CB -0.299 68.562 68.868 -0.012 0.000 0.874 131 T HN 0.212 nan 8.240 nan 0.000 0.466 132 S N 0.832 116.519 115.700 -0.022 0.000 2.763 132 S HA 0.477 4.947 4.470 -0.000 0.000 0.237 132 S C 1.738 176.325 174.600 -0.021 0.000 0.966 132 S CA -0.006 58.181 58.200 -0.022 0.000 1.017 132 S CB -0.551 62.633 63.200 -0.027 0.000 0.780 132 S HN 0.962 nan 8.310 nan 0.000 0.476 133 G N 1.156 109.946 108.800 -0.016 0.000 2.205 133 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.269 133 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.269 133 G C 0.369 175.258 174.900 -0.018 0.000 0.977 133 G CA 0.173 45.267 45.100 -0.010 0.000 0.652 133 G HN 0.860 nan 8.290 nan 0.000 0.539 134 G N -1.177 107.599 108.800 -0.040 0.000 2.461 134 G HA2 0.857 4.817 3.960 -0.000 0.000 0.329 134 G HA3 0.857 4.817 3.960 -0.000 0.000 0.329 134 G C -0.385 174.450 174.900 -0.109 0.000 1.170 134 G CA -0.061 45.004 45.100 -0.059 0.000 0.935 134 G HN 1.625 nan 8.290 nan 0.000 0.492 135 A N 0.150 122.888 122.820 -0.137 0.000 2.466 135 A HA 0.690 5.009 4.320 -0.000 0.000 0.284 135 A C -0.546 176.899 177.584 -0.232 0.000 1.049 135 A CA -0.425 51.458 52.037 -0.258 0.000 0.760 135 A CB 1.425 20.226 19.000 -0.331 0.000 1.274 135 A HN 0.745 nan 8.150 nan 0.000 0.412 136 S N 1.213 116.766 115.700 -0.245 0.000 2.596 136 S HA 0.552 5.022 4.470 -0.000 0.000 0.318 136 S C -0.261 174.215 174.600 -0.206 0.000 1.097 136 S CA -0.429 57.650 58.200 -0.203 0.000 1.080 136 S CB 1.328 64.440 63.200 -0.147 0.000 0.991 136 S HN 0.732 nan 8.310 nan 0.000 0.471 137 V N 4.050 123.837 119.914 -0.211 0.000 2.465 137 V HA 0.540 4.660 4.120 -0.000 0.000 0.279 137 V C -0.080 176.016 176.094 0.004 0.000 1.045 137 V CA -0.599 61.654 62.300 -0.079 0.000 0.938 137 V CB 1.267 33.061 31.823 -0.048 0.000 0.986 137 V HN 0.606 nan 8.190 nan 0.000 0.467 138 V N 3.550 123.549 119.914 0.142 0.000 2.604 138 V HA 0.513 4.633 4.120 -0.000 0.000 0.305 138 V C -0.397 175.791 176.094 0.157 0.000 1.043 138 V CA -0.476 61.868 62.300 0.074 0.000 0.888 138 V CB 1.904 33.617 31.823 -0.182 0.000 0.995 138 V HN 1.031 nan 8.190 nan 0.000 0.429 139 c N 6.027 124.677 118.600 0.084 0.000 2.432 139 c HA 0.721 5.291 4.570 -0.000 0.000 0.334 139 c C -0.902 173.150 174.090 -0.063 0.000 1.155 139 c CA -0.662 55.661 56.329 -0.010 0.000 1.335 139 c CB -0.169 42.304 42.510 -0.062 0.000 1.964 139 c HN 0.664 nan 8.230 nan 0.000 0.444 140 F N 5.642 125.709 119.950 0.195 0.000 2.394 140 F HA 0.653 5.180 4.527 -0.000 0.000 0.340 140 F C 0.073 175.921 175.800 0.079 0.000 1.105 140 F CA -0.924 57.160 58.000 0.139 0.000 1.124 140 F CB 1.047 40.160 39.000 0.189 0.000 1.145 140 F HN 0.268 nan 8.300 nan 0.000 0.505 141 L N 4.696 126.084 121.223 0.276 0.000 2.324 141 L HA 0.403 4.742 4.340 -0.000 0.000 0.274 141 L C -0.522 176.580 176.870 0.387 0.000 1.012 141 L CA -0.280 54.686 54.840 0.210 0.000 0.859 141 L CB 0.486 42.560 42.059 0.024 0.000 1.224 141 L HN 0.438 nan 8.230 nan 0.000 0.429 142 N N 2.233 121.131 118.700 0.330 0.000 2.361 142 N HA 0.359 5.099 4.740 -0.000 0.000 0.302 142 N C -0.332 175.341 175.510 0.272 0.000 1.074 142 N CA -0.780 52.424 53.050 0.258 0.000 0.850 142 N CB 1.312 39.882 38.487 0.137 0.000 1.228 142 N HN 0.413 nan 8.380 nan 0.000 0.491 143 N N -0.130 118.635 118.700 0.107 0.000 2.708 143 N HA -0.211 4.529 4.740 -0.000 0.000 0.255 143 N C -1.301 174.307 175.510 0.164 0.000 1.046 143 N CA 0.643 53.724 53.050 0.050 0.000 0.715 143 N CB -1.542 36.979 38.487 0.057 0.000 0.895 143 N HN 0.475 nan 8.380 nan 0.000 0.545 144 F N -2.042 118.014 119.950 0.177 0.000 2.618 144 F HA 0.859 5.386 4.527 -0.000 0.000 0.332 144 F C -0.346 175.655 175.800 0.335 0.000 1.061 144 F CA -1.476 56.646 58.000 0.203 0.000 0.974 144 F CB 1.318 40.408 39.000 0.150 0.000 1.310 144 F HN 0.006 nan 8.300 nan 0.000 0.491 145 Y N 1.813 122.342 120.300 0.382 0.000 2.480 145 Y HA 0.510 5.060 4.550 -0.000 0.000 0.329 145 Y C -2.905 173.164 175.900 0.281 0.000 1.127 145 Y CA -2.152 56.138 58.100 0.317 0.000 1.037 145 Y CB 2.405 40.986 38.460 0.202 0.000 1.320 145 Y HN 0.524 nan 8.280 nan 0.000 0.446 146 P HA 0.112 nan 4.420 nan 0.000 0.293 146 P C -0.190 176.878 177.300 -0.387 0.000 1.298 146 P CA 0.001 62.564 63.100 -0.895 0.000 0.757 146 P CB 1.158 32.503 31.700 -0.593 0.000 1.262 147 K N -0.507 119.508 120.400 -0.642 0.000 2.148 147 K HA -0.051 4.269 4.320 -0.000 0.000 0.204 147 K C 0.141 176.574 176.600 -0.279 0.000 1.050 147 K CA 1.455 57.245 56.287 -0.828 0.000 0.942 147 K CB -0.729 31.081 32.500 -1.150 0.000 0.724 147 K HN 0.278 nan 8.250 nan 0.000 0.446 148 D N 0.064 120.275 120.400 -0.315 0.000 2.210 148 D HA 0.358 4.998 4.640 -0.000 0.000 0.249 148 D C -0.529 175.543 176.300 -0.380 0.000 1.078 148 D CA -0.118 53.711 54.000 -0.285 0.000 0.875 148 D CB 1.258 41.897 40.800 -0.269 0.000 1.175 148 D HN 0.196 nan 8.370 nan 0.000 0.440 149 I N 1.255 121.748 120.570 -0.128 0.000 3.021 149 I HA 0.218 4.388 4.170 -0.000 0.000 0.305 149 I C -1.657 174.489 176.117 0.048 0.000 1.434 149 I CA -0.728 60.493 61.300 -0.131 0.000 0.969 149 I CB 2.070 39.886 38.000 -0.308 0.000 1.328 149 I HN 0.124 nan 8.210 nan 0.000 0.486 150 N N 3.570 122.284 118.700 0.023 0.000 2.321 150 N HA 0.576 5.316 4.740 -0.000 0.000 0.299 150 N C -1.411 174.090 175.510 -0.014 0.000 1.048 150 N CA -0.406 52.674 53.050 0.050 0.000 0.836 150 N CB 2.623 41.142 38.487 0.053 0.000 1.269 150 N HN 0.177 nan 8.380 nan 0.000 0.486 151 V N 1.841 121.757 119.914 0.004 0.000 2.513 151 V HA 0.445 4.565 4.120 -0.000 0.000 0.299 151 V C 0.002 176.073 176.094 -0.038 0.000 1.035 151 V CA -0.665 61.591 62.300 -0.074 0.000 0.889 151 V CB 1.832 33.603 31.823 -0.087 0.000 0.988 151 V HN 0.470 nan 8.190 nan 0.000 0.440 152 K N 3.110 123.432 120.400 -0.130 0.000 2.316 152 K HA 0.514 4.834 4.320 -0.000 0.000 0.251 152 K C -1.770 174.722 176.600 -0.179 0.000 0.934 152 K CA -0.543 55.710 56.287 -0.057 0.000 0.802 152 K CB 2.595 35.073 32.500 -0.037 0.000 1.171 152 K HN 0.570 nan 8.250 nan 0.000 0.426 153 W N 2.261 123.559 121.300 -0.003 0.000 2.475 153 W HA 0.372 5.032 4.660 -0.000 0.000 0.317 153 W C -0.204 176.299 176.519 -0.027 0.000 1.046 153 W CA -0.560 56.783 57.345 -0.002 0.000 1.215 153 W CB 1.452 30.924 29.460 0.020 0.000 1.335 153 W HN 0.222 nan 8.180 nan 0.000 0.471 154 K N 3.456 123.947 120.400 0.151 0.000 2.270 154 K HA 0.652 4.972 4.320 -0.000 0.000 0.255 154 K C -1.151 175.439 176.600 -0.017 0.000 0.936 154 K CA -1.019 55.290 56.287 0.037 0.000 0.809 154 K CB 2.094 34.575 32.500 -0.032 0.000 1.131 154 K HN 0.237 nan 8.250 nan 0.000 0.427 155 I N 2.921 123.408 120.570 -0.138 0.000 2.382 155 I HA 0.108 4.278 4.170 -0.000 0.000 0.285 155 I C -0.639 175.232 176.117 -0.410 0.000 1.007 155 I CA -0.041 61.031 61.300 -0.379 0.000 1.142 155 I CB 1.442 39.149 38.000 -0.487 0.000 1.289 155 I HN 0.615 nan 8.210 nan 0.000 0.453 156 D N 5.564 125.729 120.400 -0.392 0.000 2.772 156 D HA -0.197 4.443 4.640 -0.000 0.000 0.233 156 D C 1.114 177.320 176.300 -0.156 0.000 1.143 156 D CA 1.683 55.536 54.000 -0.245 0.000 0.700 156 D CB -0.931 39.764 40.800 -0.175 0.000 1.076 156 D HN 1.075 nan 8.370 nan 0.000 0.430 157 G N -0.970 107.746 108.800 -0.141 0.000 2.659 157 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.212 157 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.212 157 G C 0.375 175.229 174.900 -0.077 0.000 1.226 157 G CA 0.651 45.696 45.100 -0.092 0.000 0.739 157 G HN 1.140 nan 8.290 nan 0.000 0.528 158 S N 1.411 117.059 115.700 -0.086 0.000 2.549 158 S HA 0.445 4.914 4.470 -0.000 0.000 0.283 158 S C 0.356 174.926 174.600 -0.051 0.000 1.320 158 S CA 0.745 58.907 58.200 -0.062 0.000 1.058 158 S CB 1.132 64.294 63.200 -0.063 0.000 0.882 158 S HN 0.619 nan 8.310 nan 0.000 0.498 159 E N 1.534 121.724 120.200 -0.018 0.000 2.390 159 E HA 0.351 4.701 4.350 -0.000 0.000 0.261 159 E C -0.234 176.379 176.600 0.022 0.000 1.076 159 E CA -0.378 56.031 56.400 0.015 0.000 0.905 159 E CB 0.519 30.233 29.700 0.023 0.000 0.984 159 E HN 0.551 nan 8.360 nan 0.000 0.427 160 R N 1.557 122.096 120.500 0.064 0.000 2.535 160 R HA 0.084 4.424 4.340 -0.000 0.000 0.274 160 R C -0.698 175.655 176.300 0.088 0.000 1.090 160 R CA -0.285 55.847 56.100 0.053 0.000 0.930 160 R CB 0.973 31.289 30.300 0.026 0.000 1.223 160 R HN 0.538 nan 8.270 nan 0.000 0.441 161 Q N 2.257 122.090 119.800 0.056 0.000 2.113 161 Q HA 0.141 4.481 4.340 -0.000 0.000 0.225 161 Q C -0.556 175.461 176.000 0.028 0.000 0.786 161 Q CA -0.029 55.813 55.803 0.065 0.000 0.989 161 Q CB 0.493 29.277 28.738 0.076 0.000 1.174 161 Q HN 0.540 nan 8.270 nan 0.000 0.470 162 N N 2.195 120.899 118.700 0.005 0.000 2.109 162 N HA -0.022 4.718 4.740 -0.000 0.000 0.188 162 N C 1.537 177.034 175.510 -0.022 0.000 1.034 162 N CA 2.015 55.064 53.050 -0.001 0.000 0.846 162 N CB -0.431 38.056 38.487 0.001 0.000 1.010 162 N HN 0.427 nan 8.380 nan 0.000 0.425 163 G N 0.434 109.199 108.800 -0.059 0.000 3.518 163 G HA2 0.259 4.219 3.960 -0.000 0.000 0.273 163 G HA3 0.259 4.219 3.960 -0.000 0.000 0.273 163 G C -0.029 174.791 174.900 -0.134 0.000 1.199 163 G CA -0.208 44.841 45.100 -0.085 0.000 0.899 163 G HN 0.226 nan 8.290 nan 0.000 0.533 164 V N -1.042 118.806 119.914 -0.110 0.000 2.439 164 V HA 0.751 4.871 4.120 -0.000 0.000 0.282 164 V C -0.524 175.563 176.094 -0.011 0.000 1.039 164 V CA -1.035 61.197 62.300 -0.113 0.000 0.913 164 V CB 1.479 33.272 31.823 -0.051 0.000 0.983 164 V HN 0.036 nan 8.190 nan 0.000 0.460 165 L N 5.444 126.666 121.223 -0.003 0.000 2.349 165 L HA 0.579 4.919 4.340 -0.000 0.000 0.278 165 L C -0.057 176.849 176.870 0.060 0.000 0.996 165 L CA -0.348 54.515 54.840 0.039 0.000 0.825 165 L CB 1.693 43.765 42.059 0.020 0.000 1.243 165 L HN 0.793 nan 8.230 nan 0.000 0.412 166 N N 1.340 120.091 118.700 0.085 0.000 2.466 166 N HA 0.556 5.296 4.740 -0.000 0.000 0.294 166 N C -0.952 174.586 175.510 0.047 0.000 1.129 166 N CA -0.455 52.601 53.050 0.011 0.000 0.931 166 N CB 2.086 40.587 38.487 0.023 0.000 1.193 166 N HN 0.347 nan 8.380 nan 0.000 0.500 167 S N 1.230 116.870 115.700 -0.100 0.000 2.649 167 S HA 0.301 4.771 4.470 -0.000 0.000 0.274 167 S C -1.789 172.812 174.600 0.003 0.000 1.176 167 S CA -0.681 57.565 58.200 0.076 0.000 0.988 167 S CB 0.588 63.843 63.200 0.090 0.000 1.071 167 S HN 0.481 nan 8.310 nan 0.000 0.478 168 W N 3.856 125.229 121.300 0.122 0.000 2.496 168 W HA 0.352 5.012 4.660 -0.000 0.000 0.327 168 W C 0.768 177.357 176.519 0.117 0.000 1.086 168 W CA -0.625 56.802 57.345 0.136 0.000 1.222 168 W CB 1.851 31.381 29.460 0.118 0.000 1.304 168 W HN 0.748 nan 8.180 nan 0.000 0.547 169 T N -0.795 113.944 114.554 0.308 0.000 2.816 169 T HA 0.171 4.521 4.350 -0.000 0.000 0.282 169 T C 0.153 175.012 174.700 0.266 0.000 0.993 169 T CA -0.720 61.505 62.100 0.209 0.000 0.994 169 T CB 1.525 70.458 68.868 0.107 0.000 1.025 169 T HN 0.200 nan 8.240 nan 0.000 0.529 170 D N 0.266 120.768 120.400 0.170 0.000 2.398 170 D HA 0.099 4.739 4.640 -0.000 0.000 0.247 170 D C 0.373 176.689 176.300 0.028 0.000 1.227 170 D CA -0.250 53.847 54.000 0.162 0.000 0.980 170 D CB 0.477 41.334 40.800 0.096 0.000 1.106 170 D HN 0.661 nan 8.370 nan 0.000 0.493 171 Q N 0.902 120.632 119.800 -0.116 0.000 2.263 171 Q HA -0.054 4.286 4.340 -0.000 0.000 0.289 171 Q C -0.237 175.604 176.000 -0.265 0.000 1.061 171 Q CA 0.222 55.717 55.803 -0.512 0.000 0.927 171 Q CB 0.513 28.988 28.738 -0.439 0.000 1.154 171 Q HN 0.288 nan 8.270 nan 0.000 0.378 172 D N 2.340 122.568 120.400 -0.287 0.000 2.390 172 D HA -0.049 4.591 4.640 -0.000 0.000 0.249 172 D C 0.404 176.625 176.300 -0.131 0.000 1.144 172 D CA 0.139 54.042 54.000 -0.161 0.000 0.880 172 D CB 1.476 42.189 40.800 -0.145 0.000 1.182 172 D HN 0.667 nan 8.370 nan 0.000 0.451 173 S N 3.625 119.275 115.700 -0.083 0.000 2.368 173 S HA -0.152 4.318 4.470 -0.000 0.000 0.224 173 S C 1.559 176.124 174.600 -0.058 0.000 1.029 173 S CA 1.209 59.373 58.200 -0.060 0.000 0.988 173 S CB 0.176 63.354 63.200 -0.036 0.000 0.838 173 S HN 0.500 nan 8.310 nan 0.000 0.462 174 K N 1.041 121.408 120.400 -0.056 0.000 1.967 174 K HA -0.066 4.254 4.320 -0.000 0.000 0.212 174 K C 1.708 178.272 176.600 -0.059 0.000 1.044 174 K CA 1.578 57.836 56.287 -0.048 0.000 0.942 174 K CB -0.366 32.111 32.500 -0.039 0.000 0.726 174 K HN 0.521 nan 8.250 nan 0.000 0.440 175 D N -0.393 119.966 120.400 -0.070 0.000 2.349 175 D HA -0.013 4.627 4.640 -0.000 0.000 0.214 175 D C 0.176 176.410 176.300 -0.111 0.000 1.063 175 D CA 0.319 54.275 54.000 -0.074 0.000 0.847 175 D CB 0.563 41.330 40.800 -0.055 0.000 0.933 175 D HN 0.078 nan 8.370 nan 0.000 0.513 176 S N -0.867 114.750 115.700 -0.137 0.000 3.672 176 S HA -0.184 4.286 4.470 -0.000 0.000 0.319 176 S C 0.245 174.706 174.600 -0.230 0.000 1.151 176 S CA 0.976 59.063 58.200 -0.188 0.000 0.911 176 S CB -2.367 60.723 63.200 -0.184 0.000 0.939 176 S HN 0.808 nan 8.310 nan 0.000 0.524 177 T N -1.120 113.300 114.554 -0.224 0.000 2.919 177 T HA 0.791 5.141 4.350 -0.000 0.000 0.282 177 T C -0.431 174.012 174.700 -0.429 0.000 1.020 177 T CA -0.706 61.283 62.100 -0.186 0.000 0.994 177 T CB 1.158 69.980 68.868 -0.076 0.000 1.180 177 T HN 0.294 nan 8.240 nan 0.000 0.566 178 Y N -0.684 119.429 120.300 -0.312 0.000 2.524 178 Y HA 0.682 5.232 4.550 -0.000 0.000 0.344 178 Y C 0.369 175.806 175.900 -0.772 0.000 1.012 178 Y CA -0.747 57.075 58.100 -0.462 0.000 1.068 178 Y CB 2.729 40.900 38.460 -0.481 0.000 1.249 178 Y HN 0.814 nan 8.280 nan 0.000 0.468 179 S N 3.031 118.617 115.700 -0.191 0.000 2.632 179 S HA 0.734 5.204 4.470 -0.000 0.000 0.289 179 S C -1.378 173.303 174.600 0.136 0.000 1.115 179 S CA -0.914 57.268 58.200 -0.031 0.000 0.889 179 S CB 2.208 65.413 63.200 0.009 0.000 1.116 179 S HN 0.634 nan 8.310 nan 0.000 0.486 180 M N 2.422 122.137 119.600 0.192 0.000 2.465 180 M HA 0.474 4.954 4.480 -0.000 0.000 0.284 180 M C -1.742 174.564 176.300 0.010 0.000 1.212 180 M CA -0.404 54.838 55.300 -0.097 0.000 0.910 180 M CB 2.110 34.436 32.600 -0.457 0.000 1.725 180 M HN 0.814 nan 8.290 nan 0.000 0.477 181 S N 2.308 117.995 115.700 -0.022 0.000 2.482 181 S HA 0.747 5.217 4.470 -0.000 0.000 0.303 181 S C -0.999 173.617 174.600 0.026 0.000 1.091 181 S CA -0.507 57.785 58.200 0.154 0.000 1.057 181 S CB 1.954 65.351 63.200 0.329 0.000 1.031 181 S HN 0.722 nan 8.310 nan 0.000 0.485 182 S N 1.886 117.647 115.700 0.102 0.000 2.500 182 S HA 0.752 5.222 4.470 -0.000 0.000 0.301 182 S C -1.083 173.686 174.600 0.281 0.000 1.092 182 S CA -0.418 57.899 58.200 0.194 0.000 1.030 182 S CB 1.272 64.657 63.200 0.308 0.000 1.031 182 S HN 0.859 nan 8.310 nan 0.000 0.483 183 T N 4.782 119.417 114.554 0.135 0.000 2.881 183 T HA 0.424 4.774 4.350 -0.000 0.000 0.291 183 T C -1.100 173.439 174.700 -0.270 0.000 0.990 183 T CA -0.427 61.652 62.100 -0.035 0.000 0.976 183 T CB 1.123 69.970 68.868 -0.035 0.000 0.970 183 T HN 0.578 nan 8.240 nan 0.000 0.438 184 L N 3.656 124.521 121.223 -0.597 0.000 2.272 184 L HA 0.662 5.002 4.340 -0.000 0.000 0.289 184 L C -0.359 176.287 176.870 -0.375 0.000 1.032 184 L CA 0.270 54.692 54.840 -0.698 0.000 0.810 184 L CB 1.088 42.373 42.059 -1.290 0.000 1.205 184 L HN 0.592 nan 8.230 nan 0.000 0.422 185 T N 6.468 120.879 114.554 -0.239 0.000 2.797 185 T HA 0.713 5.063 4.350 -0.000 0.000 0.279 185 T C -0.399 174.243 174.700 -0.097 0.000 0.991 185 T CA -0.330 61.680 62.100 -0.151 0.000 0.979 185 T CB 0.990 69.793 68.868 -0.108 0.000 0.943 185 T HN 0.477 nan 8.240 nan 0.000 0.444 186 L N 1.544 122.727 121.223 -0.067 0.000 2.322 186 L HA 0.690 5.030 4.340 -0.000 0.000 0.252 186 L C 0.624 177.496 176.870 0.002 0.000 1.055 186 L CA -1.405 53.435 54.840 0.000 0.000 0.849 186 L CB 1.997 44.105 42.059 0.081 0.000 1.446 186 L HN 0.632 nan 8.230 nan 0.000 0.416 187 T N -3.479 111.097 114.554 0.036 0.000 2.899 187 T HA 0.218 4.568 4.350 -0.000 0.000 0.284 187 T C 0.830 175.573 174.700 0.072 0.000 1.004 187 T CA -0.614 61.506 62.100 0.033 0.000 1.043 187 T CB 1.638 70.525 68.868 0.032 0.000 1.013 187 T HN 0.687 nan 8.240 nan 0.000 0.518 188 K N 0.846 121.278 120.400 0.054 0.000 2.052 188 K HA -0.267 4.053 4.320 -0.000 0.000 0.215 188 K C 1.600 178.287 176.600 0.145 0.000 1.053 188 K CA 2.507 58.849 56.287 0.093 0.000 0.934 188 K CB -0.393 32.140 32.500 0.056 0.000 0.717 188 K HN 0.717 nan 8.250 nan 0.000 0.450 189 D N 0.363 120.819 120.400 0.093 0.000 2.108 189 D HA -0.197 4.443 4.640 -0.000 0.000 0.190 189 D C 1.857 178.209 176.300 0.087 0.000 0.995 189 D CA 1.681 55.724 54.000 0.073 0.000 0.834 189 D CB -0.426 40.399 40.800 0.041 0.000 0.967 189 D HN 0.424 nan 8.370 nan 0.000 0.446 190 E N -0.290 119.974 120.200 0.107 0.000 2.171 190 E HA -0.217 4.133 4.350 -0.000 0.000 0.197 190 E C 2.008 178.759 176.600 0.252 0.000 0.997 190 E CA 0.754 57.240 56.400 0.143 0.000 0.810 190 E CB -0.241 29.556 29.700 0.161 0.000 0.738 190 E HN 0.386 nan 8.360 nan 0.000 0.467 191 Y N 1.776 122.169 120.300 0.156 0.000 2.200 191 Y HA -0.164 4.386 4.550 -0.000 0.000 0.290 191 Y C 2.019 178.060 175.900 0.235 0.000 1.137 191 Y CA 1.336 59.571 58.100 0.225 0.000 1.163 191 Y CB 0.214 38.723 38.460 0.082 0.000 0.988 191 Y HN -0.087 nan 8.280 nan 0.000 0.518 192 E N 0.600 120.855 120.200 0.092 0.000 2.077 192 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 192 E C 1.920 178.470 176.600 -0.083 0.000 0.989 192 E CA 1.290 57.684 56.400 -0.010 0.000 0.800 192 E CB -0.371 29.363 29.700 0.058 0.000 0.746 192 E HN 0.561 nan 8.360 nan 0.000 0.452 193 R N 0.461 120.892 120.500 -0.115 0.000 2.346 193 R HA 0.018 4.358 4.340 -0.000 0.000 0.199 193 R C 0.260 176.271 176.300 -0.480 0.000 1.015 193 R CA 0.438 56.381 56.100 -0.262 0.000 1.058 193 R CB -0.053 30.069 30.300 -0.297 0.000 0.921 193 R HN 0.158 nan 8.270 nan 0.000 0.475 194 H N -1.328 117.678 119.070 -0.107 0.000 2.806 194 H HA 0.210 4.766 4.556 -0.000 0.000 0.367 194 H C 0.065 175.242 175.328 -0.251 0.000 1.136 194 H CA -0.878 55.045 56.048 -0.207 0.000 1.178 194 H CB 1.865 31.451 29.762 -0.293 0.000 1.718 194 H HN -0.150 nan 8.280 nan 0.000 0.540 195 N N 0.420 119.039 118.700 -0.135 0.000 2.420 195 N HA 0.011 4.751 4.740 -0.000 0.000 0.185 195 N C -0.127 175.242 175.510 -0.235 0.000 1.033 195 N CA 0.594 53.570 53.050 -0.124 0.000 0.879 195 N CB 0.463 38.904 38.487 -0.076 0.000 1.071 195 N HN 0.293 nan 8.380 nan 0.000 0.437 196 S N 0.239 115.695 115.700 -0.406 0.000 2.480 196 S HA 0.460 4.930 4.470 -0.000 0.000 0.286 196 S C -1.116 173.040 174.600 -0.740 0.000 1.180 196 S CA -0.367 57.576 58.200 -0.428 0.000 1.075 196 S CB 0.740 63.784 63.200 -0.260 0.000 0.996 196 S HN 0.145 nan 8.310 nan 0.000 0.487 197 Y N 1.062 121.084 120.300 -0.464 0.000 2.361 197 Y HA 0.514 5.064 4.550 -0.000 0.000 0.337 197 Y C 0.553 176.315 175.900 -0.229 0.000 0.965 197 Y CA -0.830 57.080 58.100 -0.315 0.000 1.091 197 Y CB 2.026 40.250 38.460 -0.392 0.000 1.182 197 Y HN 0.641 nan 8.280 nan 0.000 0.450 198 T N -0.361 114.224 114.554 0.052 0.000 2.881 198 T HA 0.506 4.856 4.350 -0.000 0.000 0.290 198 T C -1.139 173.425 174.700 -0.225 0.000 1.000 198 T CA -0.705 61.353 62.100 -0.071 0.000 0.978 198 T CB 1.071 69.882 68.868 -0.095 0.000 0.997 198 T HN 0.765 nan 8.240 nan 0.000 0.443 199 c N 3.391 121.754 118.600 -0.395 0.000 2.329 199 c HA 0.751 5.321 4.570 -0.000 0.000 0.329 199 c C -0.254 173.592 174.090 -0.407 0.000 1.275 199 c CA -0.249 55.652 56.329 -0.714 0.000 1.726 199 c CB -0.042 41.999 42.510 -0.781 0.000 2.291 199 c HN 1.106 nan 8.230 nan 0.000 0.514 200 E N 3.890 123.859 120.200 -0.386 0.000 2.244 200 E HA 0.613 4.963 4.350 -0.000 0.000 0.260 200 E C -0.980 175.505 176.600 -0.192 0.000 0.884 200 E CA -0.293 55.972 56.400 -0.225 0.000 0.777 200 E CB 1.579 31.184 29.700 -0.158 0.000 1.197 200 E HN 0.887 nan 8.360 nan 0.000 0.416 201 A N 3.384 126.108 122.820 -0.160 0.000 2.274 201 A HA 0.614 4.934 4.320 -0.000 0.000 0.309 201 A C -0.169 177.360 177.584 -0.090 0.000 1.226 201 A CA -0.335 51.615 52.037 -0.145 0.000 0.853 201 A CB 0.891 19.784 19.000 -0.178 0.000 1.146 201 A HN 0.597 nan 8.150 nan 0.000 0.518 202 T N -0.584 113.935 114.554 -0.058 0.000 2.906 202 T HA 0.714 5.063 4.350 -0.000 0.000 0.295 202 T C -0.899 173.847 174.700 0.077 0.000 1.061 202 T CA -0.530 61.567 62.100 -0.005 0.000 1.000 202 T CB 1.527 70.392 68.868 -0.006 0.000 1.103 202 T HN 0.807 nan 8.240 nan 0.000 0.486 203 H N 1.538 120.580 119.070 -0.046 0.000 3.402 203 H HA 0.152 4.708 4.556 -0.000 0.000 0.377 203 H C 0.725 176.043 175.328 -0.016 0.000 1.563 203 H CA -0.386 55.643 56.048 -0.031 0.000 1.661 203 H CB 1.108 30.849 29.762 -0.035 0.000 2.223 203 H HN 0.943 nan 8.280 nan 0.000 0.569 204 K N 1.004 121.287 120.400 -0.195 0.000 2.211 204 K HA -0.121 4.199 4.320 -0.000 0.000 0.204 204 K C 1.315 177.826 176.600 -0.149 0.000 1.047 204 K CA 2.108 58.312 56.287 -0.137 0.000 0.935 204 K CB 0.122 32.555 32.500 -0.113 0.000 0.728 204 K HN 0.184 nan 8.250 nan 0.000 0.452 205 T N -0.896 113.495 114.554 -0.272 0.000 3.054 205 T HA 0.040 4.390 4.350 -0.000 0.000 0.259 205 T C 1.657 176.326 174.700 -0.051 0.000 1.092 205 T CA 1.096 63.095 62.100 -0.167 0.000 1.121 205 T CB -0.039 68.700 68.868 -0.215 0.000 0.912 205 T HN 0.444 nan 8.240 nan 0.000 0.489 206 S N -1.008 114.690 115.700 -0.004 0.000 2.619 206 S HA 0.300 4.770 4.470 -0.000 0.000 0.238 206 S C 0.577 175.241 174.600 0.106 0.000 1.068 206 S CA 0.272 58.543 58.200 0.118 0.000 0.926 206 S CB 0.583 63.954 63.200 0.284 0.000 0.864 206 S HN 0.412 nan 8.310 nan 0.000 0.493 207 T N 0.479 115.081 114.554 0.080 0.000 2.843 207 T HA 0.617 4.967 4.350 -0.000 0.000 0.302 207 T C -1.282 173.435 174.700 0.027 0.000 1.232 207 T CA -0.407 61.730 62.100 0.061 0.000 1.009 207 T CB 1.742 70.654 68.868 0.074 0.000 1.254 207 T HN 0.162 nan 8.240 nan 0.000 0.504 208 S N 2.956 118.667 115.700 0.019 0.000 2.617 208 S HA 0.538 5.008 4.470 -0.000 0.000 0.269 208 S C -2.498 172.101 174.600 -0.003 0.000 1.292 208 S CA -0.857 57.345 58.200 0.004 0.000 1.010 208 S CB 0.716 63.917 63.200 0.003 0.000 0.944 208 S HN 0.608 nan 8.310 nan 0.000 0.536 209 P HA 0.196 nan 4.420 nan 0.000 0.264 209 P C -0.957 176.324 177.300 -0.031 0.000 1.193 209 P CA 0.259 63.343 63.100 -0.027 0.000 0.763 209 P CB 0.148 31.829 31.700 -0.031 0.000 0.810 210 I N 3.056 123.599 120.570 -0.045 0.000 2.404 210 I HA 0.316 4.486 4.170 -0.000 0.000 0.293 210 I C -0.351 175.722 176.117 -0.073 0.000 0.992 210 I CA -0.810 60.461 61.300 -0.048 0.000 1.149 210 I CB 1.747 39.722 38.000 -0.043 0.000 1.315 210 I HN -0.019 nan 8.210 nan 0.000 0.446 211 V N 5.816 125.690 119.914 -0.067 0.000 2.540 211 V HA 0.533 4.653 4.120 -0.000 0.000 0.302 211 V C -0.389 175.659 176.094 -0.077 0.000 1.035 211 V CA -0.733 61.515 62.300 -0.085 0.000 0.873 211 V CB 1.964 33.744 31.823 -0.072 0.000 0.992 211 V HN 0.545 nan 8.190 nan 0.000 0.428 212 K N 2.228 122.568 120.400 -0.099 0.000 2.427 212 K HA 0.864 5.184 4.320 -0.000 0.000 0.252 212 K C -0.906 175.666 176.600 -0.046 0.000 0.931 212 K CA -0.162 56.083 56.287 -0.069 0.000 0.793 212 K CB 2.289 34.738 32.500 -0.084 0.000 1.211 212 K HN 0.831 nan 8.250 nan 0.000 0.426 213 S N 1.548 117.259 115.700 0.017 0.000 2.656 213 S HA 0.806 5.276 4.470 -0.000 0.000 0.273 213 S C -1.685 173.034 174.600 0.198 0.000 1.168 213 S CA -0.876 57.354 58.200 0.049 0.000 0.817 213 S CB 0.928 64.107 63.200 -0.035 0.000 1.146 213 S HN 0.554 nan 8.310 nan 0.000 0.475 214 F N -0.668 119.326 119.950 0.073 0.000 2.708 214 F HA 0.730 5.257 4.527 -0.000 0.000 0.309 214 F C -1.174 174.707 175.800 0.135 0.000 1.120 214 F CA -0.870 57.180 58.000 0.084 0.000 0.978 214 F CB 0.451 39.499 39.000 0.081 0.000 1.283 214 F HN 0.423 nan 8.300 nan 0.000 0.439 215 N N 1.263 120.095 118.700 0.220 0.000 2.717 215 N HA 0.718 5.458 4.740 -0.000 0.000 0.314 215 N C -0.909 174.785 175.510 0.308 0.000 1.324 215 N CA -0.883 52.253 53.050 0.142 0.000 0.902 215 N CB 0.682 39.212 38.487 0.072 0.000 1.126 215 N HN 0.710 nan 8.380 nan 0.000 0.579 216 R N 0.000 120.611 120.500 0.185 0.000 2.786 216 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 216 R CA 0.000 56.209 56.100 0.182 0.000 0.921 216 R CB 0.000 30.398 30.300 0.163 0.000 0.687 216 R HN 0.000 nan 8.270 nan 0.000 0.535