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 2ai0_1_N 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 0.000 176.276 176.300 -0.040 0.000 2.045 1 D CA 0.000 53.973 54.000 -0.046 0.000 0.868 1 D CB 0.000 40.779 40.800 -0.035 0.000 0.688 2 V N 1.310 121.195 119.914 -0.049 0.000 2.387 2 V HA 0.376 4.496 4.120 0.000 0.000 0.260 2 V C -0.354 175.723 176.094 -0.028 0.000 1.054 2 V CA -0.184 62.096 62.300 -0.034 0.000 0.967 2 V CB -0.303 31.509 31.823 -0.019 0.000 1.036 2 V HN 0.417 nan 8.190 nan 0.000 0.481 3 L N 8.172 129.393 121.223 -0.004 0.000 2.360 3 L HA 0.387 4.727 4.340 0.000 0.000 0.276 3 L C 0.370 177.253 176.870 0.021 0.000 1.121 3 L CA 0.152 55.001 54.840 0.014 0.000 0.845 3 L CB 0.981 43.054 42.059 0.023 0.000 1.143 3 L HN 0.565 nan 8.230 nan 0.000 0.452 4 M N 3.623 123.240 119.600 0.029 0.000 2.088 4 M HA 0.291 4.771 4.480 0.000 0.000 0.346 4 M C -0.575 175.769 176.300 0.074 0.000 1.111 4 M CA -0.217 55.105 55.300 0.037 0.000 1.017 4 M CB 0.910 33.521 32.600 0.018 0.000 1.568 4 M HN 0.418 nan 8.290 nan 0.000 0.445 5 T N 3.673 118.275 114.554 0.080 0.000 2.809 5 T HA 0.413 4.763 4.350 0.000 0.000 0.296 5 T C -0.002 174.767 174.700 0.115 0.000 1.015 5 T CA -0.665 61.489 62.100 0.091 0.000 0.954 5 T CB 1.148 70.061 68.868 0.074 0.000 0.950 5 T HN 0.501 nan 8.240 nan 0.000 0.450 6 Q N 2.096 121.975 119.800 0.130 0.000 2.257 6 Q HA 0.615 4.955 4.340 0.000 0.000 0.255 6 Q C -0.276 175.804 176.000 0.133 0.000 0.920 6 Q CA -0.789 55.115 55.803 0.168 0.000 0.927 6 Q CB 1.495 30.354 28.738 0.200 0.000 1.229 6 Q HN 0.756 nan 8.270 nan 0.000 0.433 7 S N 1.706 117.488 115.700 0.137 0.000 2.538 7 S HA 0.703 5.173 4.470 0.000 0.000 0.288 7 S C -2.616 172.040 174.600 0.093 0.000 1.108 7 S CA -1.466 56.792 58.200 0.096 0.000 0.971 7 S CB 1.976 65.221 63.200 0.076 0.000 1.041 7 S HN 0.335 nan 8.310 nan 0.000 0.483 8 P HA 0.399 nan 4.420 nan 0.000 0.293 8 P C 0.468 177.804 177.300 0.060 0.000 1.304 8 P CA -0.874 62.258 63.100 0.053 0.000 0.767 8 P CB 0.852 32.573 31.700 0.036 0.000 1.247 9 L N -0.982 120.267 121.223 0.043 0.000 2.209 9 L HA 0.054 4.395 4.340 0.000 0.000 0.207 9 L C 1.188 178.078 176.870 0.034 0.000 1.094 9 L CA 1.034 55.896 54.840 0.038 0.000 0.790 9 L CB -0.390 41.682 42.059 0.022 0.000 0.932 9 L HN 0.467 nan 8.230 nan 0.000 0.447 10 S N -0.398 115.320 115.700 0.030 0.000 2.564 10 S HA 0.648 5.118 4.470 0.000 0.000 0.274 10 S C -1.088 173.537 174.600 0.042 0.000 1.124 10 S CA -0.728 57.496 58.200 0.040 0.000 0.869 10 S CB 2.768 65.984 63.200 0.027 0.000 1.105 10 S HN -0.014 nan 8.310 nan 0.000 0.472 11 L N 1.817 123.074 121.223 0.057 0.000 2.518 11 L HA 0.636 4.976 4.340 0.000 0.000 0.262 11 L C -3.124 173.789 176.870 0.071 0.000 0.982 11 L CA -1.784 53.084 54.840 0.048 0.000 0.873 11 L CB 1.497 43.568 42.059 0.021 0.000 1.198 11 L HN 0.458 nan 8.230 nan 0.000 0.427 12 P HA 0.389 nan 4.420 nan 0.000 0.275 12 P C -1.356 175.993 177.300 0.080 0.000 1.227 12 P CA -0.195 62.978 63.100 0.122 0.000 0.781 12 P CB 1.645 33.448 31.700 0.171 0.000 0.906 13 V N 2.488 122.444 119.914 0.069 0.000 2.932 13 V HA 0.339 4.459 4.120 0.000 0.000 0.307 13 V C -0.664 175.441 176.094 0.019 0.000 1.147 13 V CA -0.523 61.795 62.300 0.029 0.000 0.951 13 V CB 2.446 34.269 31.823 -0.000 0.000 1.031 13 V HN 0.461 nan 8.190 nan 0.000 0.426 14 S N 6.084 121.786 115.700 0.003 0.000 2.565 14 S HA 0.525 4.995 4.470 0.000 0.000 0.276 14 S C -0.133 174.455 174.600 -0.021 0.000 1.326 14 S CA -0.452 57.741 58.200 -0.012 0.000 1.045 14 S CB 0.706 63.897 63.200 -0.015 0.000 0.918 14 S HN 0.623 nan 8.310 nan 0.000 0.505 15 L N 2.533 123.741 121.223 -0.024 0.000 2.499 15 L HA 0.260 4.600 4.340 0.000 0.000 0.273 15 L C 1.579 178.430 176.870 -0.032 0.000 1.195 15 L CA 0.490 55.315 54.840 -0.026 0.000 0.882 15 L CB -0.442 41.602 42.059 -0.024 0.000 1.133 15 L HN 1.085 nan 8.230 nan 0.000 0.483 16 G N 1.764 110.540 108.800 -0.041 0.000 2.234 16 G HA2 -0.216 3.744 3.960 0.000 0.000 0.235 16 G HA3 -0.216 3.744 3.960 0.000 0.000 0.235 16 G C 0.099 174.967 174.900 -0.052 0.000 0.997 16 G CA -0.151 44.922 45.100 -0.045 0.000 0.623 16 G HN 0.601 nan 8.290 nan 0.000 0.514 17 D N 0.228 120.598 120.400 -0.051 0.000 2.432 17 D HA 0.517 5.157 4.640 0.000 0.000 0.258 17 D C 0.537 176.791 176.300 -0.076 0.000 1.146 17 D CA -0.197 53.771 54.000 -0.053 0.000 1.015 17 D CB 0.652 41.429 40.800 -0.038 0.000 1.107 17 D HN 0.398 nan 8.370 nan 0.000 0.529 18 Q N -0.190 119.564 119.800 -0.077 0.000 2.235 18 Q HA 0.576 4.916 4.340 0.000 0.000 0.250 18 Q C -1.518 174.422 176.000 -0.099 0.000 0.909 18 Q CA -0.726 55.016 55.803 -0.101 0.000 0.910 18 Q CB 1.135 29.819 28.738 -0.090 0.000 1.223 18 Q HN 0.462 nan 8.270 nan 0.000 0.432 19 A N 2.645 125.383 122.820 -0.136 0.000 2.343 19 A HA 0.644 4.964 4.320 0.000 0.000 0.316 19 A C -1.123 176.357 177.584 -0.173 0.000 1.104 19 A CA -0.569 51.385 52.037 -0.138 0.000 0.768 19 A CB 1.990 20.898 19.000 -0.154 0.000 1.213 19 A HN 0.631 nan 8.150 nan 0.000 0.456 20 S N 1.278 116.895 115.700 -0.137 0.000 2.478 20 S HA 0.662 5.132 4.470 0.000 0.000 0.312 20 S C -0.680 173.843 174.600 -0.129 0.000 1.094 20 S CA -0.214 57.900 58.200 -0.143 0.000 1.081 20 S CB 0.664 63.812 63.200 -0.086 0.000 1.007 20 S HN 0.536 nan 8.310 nan 0.000 0.475 21 I N 2.278 122.733 120.570 -0.191 0.000 2.406 21 I HA 0.384 4.554 4.170 0.000 0.000 0.290 21 I C -0.035 176.110 176.117 0.046 0.000 0.999 21 I CA -0.198 61.038 61.300 -0.106 0.000 1.124 21 I CB 2.095 39.971 38.000 -0.208 0.000 1.289 21 I HN 0.422 nan 8.210 nan 0.000 0.441 22 S N 4.128 119.938 115.700 0.184 0.000 2.509 22 S HA 0.475 4.945 4.470 0.000 0.000 0.297 22 S C -0.986 173.852 174.600 0.396 0.000 1.118 22 S CA -0.538 57.832 58.200 0.283 0.000 1.074 22 S CB 1.639 64.934 63.200 0.158 0.000 1.038 22 S HN 0.723 nan 8.310 nan 0.000 0.498 23 c N 4.105 122.966 118.600 0.434 0.000 2.383 23 c HA 0.670 5.240 4.570 0.000 0.000 0.330 23 c C -0.709 173.540 174.090 0.264 0.000 1.168 23 c CA -0.697 55.812 56.329 0.298 0.000 1.374 23 c CB -0.187 42.388 42.510 0.110 0.000 2.014 23 c HN 0.861 nan 8.230 nan 0.000 0.439 24 R N 3.631 124.237 120.500 0.177 0.000 2.294 24 R HA 0.607 4.947 4.340 0.000 0.000 0.319 24 R C -0.162 176.213 176.300 0.125 0.000 0.984 24 R CA -0.284 55.901 56.100 0.142 0.000 0.861 24 R CB 0.520 30.875 30.300 0.092 0.000 1.104 24 R HN 0.904 nan 8.270 nan 0.000 0.451 25 C N 0.775 120.163 119.300 0.146 0.000 2.391 25 C HA 0.471 4.931 4.460 0.000 0.000 0.339 25 C C 1.762 176.794 174.990 0.071 0.000 1.205 25 C CA -0.682 58.397 59.018 0.100 0.000 1.937 25 C CB 1.559 29.367 27.740 0.113 0.000 2.341 25 C HN 0.904 nan 8.230 nan 0.000 0.516 26 S N 0.962 116.688 115.700 0.044 0.000 2.453 26 S HA -0.017 4.453 4.470 0.000 0.000 0.231 26 S C 0.427 175.040 174.600 0.021 0.000 1.005 26 S CA 0.692 58.908 58.200 0.028 0.000 0.949 26 S CB -0.512 62.697 63.200 0.016 0.000 0.774 26 S HN 1.009 nan 8.310 nan 0.000 0.510 27 Q N -0.299 119.519 119.800 0.030 0.000 2.565 27 Q HA 0.630 4.970 4.340 0.000 0.000 0.294 27 Q C -0.854 175.188 176.000 0.069 0.000 1.005 27 Q CA -0.940 54.879 55.803 0.025 0.000 0.771 27 Q CB 1.087 29.816 28.738 -0.015 0.000 1.486 27 Q HN -0.024 nan 8.270 nan 0.000 0.422 28 S N 0.260 116.002 115.700 0.070 0.000 2.558 28 S HA 0.160 4.630 4.470 0.000 0.000 0.291 28 S C 0.441 175.172 174.600 0.218 0.000 1.306 28 S CA -0.171 58.103 58.200 0.124 0.000 1.056 28 S CB -0.159 63.096 63.200 0.092 0.000 0.836 28 S HN 0.567 nan 8.310 nan 0.000 0.504 29 I N 2.017 122.706 120.570 0.199 0.000 3.176 29 I HA 0.433 4.603 4.170 0.000 0.000 0.339 29 I C -0.974 175.152 176.117 0.016 0.000 1.505 29 I CA -0.801 60.556 61.300 0.096 0.000 0.969 29 I CB 0.755 38.740 38.000 -0.025 0.000 1.636 29 I HN 0.152 nan 8.210 nan 0.000 0.523 30 V N 1.535 121.511 119.914 0.104 0.000 2.406 30 V HA 0.370 4.490 4.120 0.000 0.000 0.272 30 V C 0.616 176.741 176.094 0.052 0.000 1.043 30 V CA -0.441 61.895 62.300 0.060 0.000 0.915 30 V CB 0.974 32.839 31.823 0.070 0.000 0.988 30 V HN 0.375 nan 8.190 nan 0.000 0.466 31 K N 2.151 122.572 120.400 0.035 0.000 2.117 31 K HA 0.385 4.705 4.320 0.000 0.000 0.240 31 K C 0.632 177.265 176.600 0.056 0.000 1.031 31 K CA -0.294 56.025 56.287 0.054 0.000 0.909 31 K CB 0.913 33.502 32.500 0.148 0.000 1.097 31 K HN 0.835 nan 8.250 nan 0.000 0.492 32 S N 1.759 117.491 115.700 0.053 0.000 2.531 32 S HA 0.060 4.530 4.470 0.000 0.000 0.279 32 S C 0.501 175.114 174.600 0.021 0.000 1.305 32 S CA 0.222 58.437 58.200 0.026 0.000 1.058 32 S CB 0.352 63.568 63.200 0.027 0.000 0.899 32 S HN 0.911 nan 8.310 nan 0.000 0.493 33 N N 2.060 120.738 118.700 -0.036 0.000 2.996 33 N HA -0.132 4.609 4.740 0.000 0.000 0.164 33 N C 0.861 176.119 175.510 -0.420 0.000 1.350 33 N CA 1.936 54.915 53.050 -0.118 0.000 1.333 33 N CB -1.773 36.737 38.487 0.039 0.000 1.033 33 N HN 2.092 nan 8.380 nan 0.000 0.627 34 G N -0.705 107.922 108.800 -0.289 0.000 2.176 34 G HA2 -0.251 3.709 3.960 0.000 0.000 0.232 34 G HA3 -0.251 3.709 3.960 0.000 0.000 0.232 34 G C -0.214 174.523 174.900 -0.271 0.000 0.986 34 G CA 0.457 45.385 45.100 -0.286 0.000 0.643 34 G HN 1.010 nan 8.290 nan 0.000 0.522 35 H N 0.128 119.185 119.070 -0.022 0.000 2.496 35 H HA 0.665 5.221 4.556 0.000 0.000 0.342 35 H C -0.217 174.924 175.328 -0.311 0.000 1.170 35 H CA -0.062 55.865 56.048 -0.201 0.000 1.274 35 H CB 1.529 31.088 29.762 -0.337 0.000 1.538 35 H HN 0.089 nan 8.280 nan 0.000 0.542 36 T N 2.349 116.746 114.554 -0.263 0.000 2.770 36 T HA 0.155 4.506 4.350 0.000 0.000 0.283 36 T C -0.693 173.761 174.700 -0.410 0.000 0.988 36 T CA -0.618 61.346 62.100 -0.226 0.000 0.957 36 T CB 0.063 68.901 68.868 -0.051 0.000 0.930 36 T HN 0.468 nan 8.240 nan 0.000 0.443 37 Y N 3.029 123.288 120.300 -0.067 0.000 2.845 37 Y HA 0.426 4.976 4.550 0.000 0.000 0.385 37 Y C 0.088 175.929 175.900 -0.098 0.000 1.133 37 Y CA -0.804 57.281 58.100 -0.025 0.000 1.660 37 Y CB 0.073 38.555 38.460 0.037 0.000 1.683 37 Y HN 0.434 nan 8.280 nan 0.000 0.503 38 L N 1.888 123.011 121.223 -0.166 0.000 2.265 38 L HA 0.446 4.786 4.340 0.000 0.000 0.288 38 L C -0.622 176.140 176.870 -0.179 0.000 1.058 38 L CA -0.139 54.504 54.840 -0.328 0.000 0.809 38 L CB 0.592 42.173 42.059 -0.797 0.000 1.179 38 L HN 0.220 nan 8.230 nan 0.000 0.429 39 E N 3.372 123.507 120.200 -0.107 0.000 2.263 39 E HA 0.522 4.872 4.350 0.000 0.000 0.264 39 E C -1.784 174.679 176.600 -0.229 0.000 0.923 39 E CA -0.050 56.301 56.400 -0.082 0.000 0.802 39 E CB 1.273 30.932 29.700 -0.068 0.000 1.228 39 E HN 0.436 nan 8.360 nan 0.000 0.417 40 W N 1.257 122.499 121.300 -0.096 0.000 2.656 40 W HA 0.476 5.136 4.660 0.000 0.000 0.327 40 W C -0.923 175.490 176.519 -0.177 0.000 1.041 40 W CA -0.510 56.853 57.345 0.030 0.000 1.229 40 W CB 1.021 30.547 29.460 0.110 0.000 1.397 40 W HN 0.432 nan 8.180 nan 0.000 0.479 41 Y N 2.963 123.513 120.300 0.417 0.000 2.487 41 Y HA 0.619 5.169 4.550 0.000 0.000 0.337 41 Y C -0.357 175.679 175.900 0.227 0.000 1.076 41 Y CA -1.299 56.947 58.100 0.242 0.000 1.115 41 Y CB 1.581 40.156 38.460 0.192 0.000 1.235 41 Y HN 0.143 nan 8.280 nan 0.000 0.468 42 L N 3.104 124.422 121.223 0.158 0.000 2.333 42 L HA 0.477 4.817 4.340 0.000 0.000 0.280 42 L C -0.938 175.919 176.870 -0.020 0.000 1.004 42 L CA -0.700 54.047 54.840 -0.154 0.000 0.820 42 L CB 1.728 43.548 42.059 -0.398 0.000 1.247 42 L HN 0.724 nan 8.230 nan 0.000 0.416 43 Q N 4.566 124.369 119.800 0.005 0.000 2.394 43 Q HA 0.388 4.728 4.340 0.000 0.000 0.259 43 Q C -0.926 175.065 176.000 -0.015 0.000 1.021 43 Q CA -0.588 55.239 55.803 0.039 0.000 0.805 43 Q CB 0.929 29.757 28.738 0.151 0.000 1.226 43 Q HN 0.671 nan 8.270 nan 0.000 0.476 44 K N 3.428 123.812 120.400 -0.026 0.000 2.138 44 K HA 0.314 4.634 4.320 0.000 0.000 0.251 44 K C -2.246 174.359 176.600 0.008 0.000 1.015 44 K CA -1.699 54.579 56.287 -0.014 0.000 0.917 44 K CB 0.247 32.743 32.500 -0.007 0.000 1.021 44 K HN 0.497 nan 8.250 nan 0.000 0.485 45 P HA -0.082 nan 4.420 nan 0.000 0.260 45 P C 0.283 177.590 177.300 0.013 0.000 1.185 45 P CA 0.712 63.824 63.100 0.019 0.000 0.763 45 P CB 0.076 31.786 31.700 0.016 0.000 0.776 46 G N 2.508 111.316 108.800 0.014 0.000 2.221 46 G HA2 -0.229 3.731 3.960 0.000 0.000 0.265 46 G HA3 -0.229 3.731 3.960 0.000 0.000 0.265 46 G C 0.215 175.115 174.900 0.001 0.000 1.041 46 G CA -0.126 44.978 45.100 0.007 0.000 0.807 46 G HN 0.589 nan 8.290 nan 0.000 0.502 47 R N -1.019 119.481 120.500 0.000 0.000 3.018 47 R HA 0.767 5.107 4.340 0.000 0.000 0.243 47 R C -0.253 176.037 176.300 -0.016 0.000 1.315 47 R CA -0.608 55.488 56.100 -0.006 0.000 1.039 47 R CB 0.893 31.192 30.300 -0.002 0.000 1.315 47 R HN 0.137 nan 8.270 nan 0.000 0.492 48 S N 1.471 117.157 115.700 -0.023 0.000 2.549 48 S HA 0.506 4.976 4.470 0.000 0.000 0.297 48 S C -2.422 172.156 174.600 -0.036 0.000 1.115 48 S CA -1.209 56.965 58.200 -0.044 0.000 1.059 48 S CB 1.622 64.792 63.200 -0.051 0.000 1.046 48 S HN 0.231 nan 8.310 nan 0.000 0.506 49 P HA 0.118 nan 4.420 nan 0.000 0.265 49 P C -0.846 176.472 177.300 0.030 0.000 1.193 49 P CA -0.014 63.072 63.100 -0.024 0.000 0.765 49 P CB 0.148 31.741 31.700 -0.178 0.000 0.823 50 K N 2.292 122.758 120.400 0.110 0.000 2.426 50 K HA 0.556 4.876 4.320 0.000 0.000 0.251 50 K C -1.113 175.529 176.600 0.071 0.000 0.941 50 K CA -1.299 55.038 56.287 0.083 0.000 0.808 50 K CB 1.359 33.877 32.500 0.030 0.000 1.265 50 K HN 0.123 nan 8.250 nan 0.000 0.432 51 L N 3.718 124.838 121.223 -0.172 0.000 2.410 51 L HA 0.143 4.483 4.340 0.000 0.000 0.273 51 L C 0.092 176.788 176.870 -0.289 0.000 1.144 51 L CA 0.186 54.702 54.840 -0.541 0.000 0.863 51 L CB 0.208 41.665 42.059 -1.004 0.000 1.140 51 L HN 0.901 nan 8.230 nan 0.000 0.463 52 L N 4.892 125.998 121.223 -0.194 0.000 2.453 52 L HA 0.299 4.639 4.340 0.000 0.000 0.190 52 L C -0.007 176.910 176.870 0.079 0.000 1.093 52 L CA -0.048 54.758 54.840 -0.056 0.000 0.834 52 L CB 0.103 42.083 42.059 -0.133 0.000 1.090 52 L HN 0.420 nan 8.230 nan 0.000 0.489 53 I N 0.175 120.803 120.570 0.097 0.000 2.465 53 I HA 0.265 4.435 4.170 0.000 0.000 0.291 53 I C -0.887 175.326 176.117 0.160 0.000 1.014 53 I CA -0.617 60.779 61.300 0.162 0.000 1.093 53 I CB 1.472 39.629 38.000 0.263 0.000 1.267 53 I HN 0.063 nan 8.210 nan 0.000 0.431 54 Y N 3.126 123.461 120.300 0.059 0.000 2.524 54 Y HA 0.561 5.111 4.550 0.000 0.000 0.344 54 Y C 0.298 176.220 175.900 0.037 0.000 1.012 54 Y CA -1.433 56.688 58.100 0.035 0.000 1.068 54 Y CB 1.207 39.699 38.460 0.054 0.000 1.249 54 Y HN 0.541 nan 8.280 nan 0.000 0.468 55 K N 2.677 123.125 120.400 0.081 0.000 3.419 55 K HA -0.238 4.082 4.320 0.000 0.000 0.272 55 K C 0.252 176.775 176.600 -0.128 0.000 0.973 55 K CA 0.840 57.067 56.287 -0.101 0.000 0.749 55 K CB -1.377 31.046 32.500 -0.129 0.000 1.403 55 K HN 0.917 nan 8.250 nan 0.000 0.456 56 V N -3.038 116.834 119.914 -0.069 0.000 0.449 56 V HA -0.470 3.650 4.120 0.000 0.000 0.092 56 V C 1.257 177.409 176.094 0.097 0.000 2.531 56 V CA 2.757 65.081 62.300 0.041 0.000 3.708 56 V CB -1.371 30.516 31.823 0.108 0.000 0.981 56 V HN 0.855 nan 8.190 nan 0.000 1.031 57 S N -1.807 113.877 115.700 -0.026 0.000 2.744 57 S HA 0.292 4.762 4.470 0.000 0.000 0.265 57 S C -0.019 174.501 174.600 -0.134 0.000 1.065 57 S CA 0.313 58.496 58.200 -0.029 0.000 1.191 57 S CB 0.277 63.472 63.200 -0.008 0.000 1.150 57 S HN 0.701 nan 8.310 nan 0.000 0.646 58 N N 2.232 120.718 118.700 -0.355 0.000 2.499 58 N HA 0.436 5.176 4.740 0.000 0.000 0.281 58 N C -0.629 174.632 175.510 -0.416 0.000 1.098 58 N CA -0.404 52.310 53.050 -0.560 0.000 0.979 58 N CB 0.649 38.410 38.487 -1.210 0.000 1.121 58 N HN 0.229 nan 8.380 nan 0.000 0.466 59 R N 1.406 121.852 120.500 -0.091 0.000 2.308 59 R HA 0.257 4.597 4.340 0.000 0.000 0.305 59 R C -0.241 176.262 176.300 0.339 0.000 1.053 59 R CA -0.586 55.585 56.100 0.119 0.000 0.957 59 R CB 0.583 30.943 30.300 0.101 0.000 1.022 59 R HN 0.465 nan 8.270 nan 0.000 0.461 60 F N 1.103 121.191 119.950 0.229 0.000 2.426 60 F HA 0.062 4.589 4.527 0.000 0.000 0.309 60 F C 0.366 176.219 175.800 0.087 0.000 1.246 60 F CA -0.113 58.001 58.000 0.190 0.000 1.229 60 F CB 0.759 39.809 39.000 0.083 0.000 1.255 60 F HN 0.415 nan 8.300 nan 0.000 0.558 61 S N 1.487 116.537 115.700 -1.083 0.000 2.544 61 S HA 0.340 4.810 4.470 0.000 0.000 0.290 61 S C 0.959 175.391 174.600 -0.281 0.000 1.276 61 S CA 0.373 58.159 58.200 -0.690 0.000 1.075 61 S CB -0.088 62.566 63.200 -0.910 0.000 0.849 61 S HN 1.355 nan 8.310 nan 0.000 0.494 62 G N 1.748 110.471 108.800 -0.129 0.000 2.220 62 G HA2 -0.288 3.673 3.960 0.000 0.000 0.269 62 G HA3 -0.288 3.673 3.960 0.000 0.000 0.269 62 G C 0.193 175.108 174.900 0.024 0.000 0.977 62 G CA 0.114 45.194 45.100 -0.033 0.000 0.634 62 G HN 0.805 nan 8.290 nan 0.000 0.539 63 V N 3.756 123.695 119.914 0.041 0.000 2.485 63 V HA 0.329 4.449 4.120 0.000 0.000 0.287 63 V C -0.485 175.686 176.094 0.128 0.000 1.022 63 V CA -0.696 61.642 62.300 0.063 0.000 1.067 63 V CB 0.704 32.559 31.823 0.053 0.000 0.967 63 V HN 0.341 nan 8.190 nan 0.000 0.479 64 P HA 0.206 nan 4.420 nan 0.000 0.273 64 P C -0.069 177.377 177.300 0.244 0.000 1.250 64 P CA -0.400 62.830 63.100 0.216 0.000 0.793 64 P CB 0.850 32.691 31.700 0.234 0.000 1.011 65 D N -0.435 120.043 120.400 0.130 0.000 2.312 65 D HA -0.103 4.537 4.640 0.000 0.000 0.211 65 D C 1.780 178.105 176.300 0.042 0.000 0.964 65 D CA 0.828 54.877 54.000 0.082 0.000 0.877 65 D CB -0.491 40.332 40.800 0.038 0.000 0.924 65 D HN 0.519 nan 8.370 nan 0.000 0.515 66 R N 0.176 120.670 120.500 -0.011 0.000 2.280 66 R HA -0.003 4.337 4.340 0.000 0.000 0.207 66 R C -0.160 175.948 176.300 -0.319 0.000 1.043 66 R CA 0.342 56.324 56.100 -0.195 0.000 1.006 66 R CB -0.488 29.627 30.300 -0.308 0.000 0.885 66 R HN 0.028 nan 8.270 nan 0.000 0.467 67 F N 2.174 122.111 119.950 -0.021 0.000 2.385 67 F HA 0.288 4.815 4.527 0.000 0.000 0.360 67 F C 0.042 175.815 175.800 -0.046 0.000 1.122 67 F CA -0.737 57.238 58.000 -0.043 0.000 1.090 67 F CB 1.723 40.724 39.000 0.002 0.000 1.150 67 F HN 0.019 nan 8.300 nan 0.000 0.472 68 S N 1.694 117.429 115.700 0.058 0.000 2.594 68 S HA 0.817 5.287 4.470 0.000 0.000 0.296 68 S C -0.348 174.251 174.600 -0.002 0.000 1.124 68 S CA -0.895 57.323 58.200 0.031 0.000 1.011 68 S CB 1.492 64.693 63.200 0.003 0.000 1.016 68 S HN 0.813 nan 8.310 nan 0.000 0.485 69 G N 1.360 110.186 108.800 0.043 0.000 2.400 69 G HA2 0.631 4.591 3.960 0.000 0.000 0.301 69 G HA3 0.631 4.591 3.960 0.000 0.000 0.301 69 G C -0.230 174.747 174.900 0.128 0.000 1.154 69 G CA -0.311 44.854 45.100 0.110 0.000 0.852 69 G HN 1.451 nan 8.290 nan 0.000 0.511 70 S N -0.332 115.479 115.700 0.184 0.000 2.688 70 S HA 0.944 5.414 4.470 0.000 0.000 0.275 70 S C -0.086 174.656 174.600 0.236 0.000 1.175 70 S CA 0.077 58.375 58.200 0.162 0.000 0.818 70 S CB 1.561 64.807 63.200 0.076 0.000 1.157 70 S HN 2.584 nan 8.310 nan 0.000 0.482 71 G N -0.168 108.709 108.800 0.128 0.000 2.497 71 G HA2 0.451 4.411 3.960 0.000 0.000 0.686 71 G HA3 0.451 4.411 3.960 0.000 0.000 0.686 71 G C -0.465 174.354 174.900 -0.134 0.000 1.288 71 G CA 0.225 45.307 45.100 -0.030 0.000 0.899 71 G HN 2.357 nan 8.290 nan 0.000 0.608 72 S N -1.358 114.084 115.700 -0.431 0.000 2.672 72 S HA 0.830 5.300 4.470 0.000 0.000 0.271 72 S C 0.799 175.115 174.600 -0.475 0.000 1.171 72 S CA 0.603 58.574 58.200 -0.382 0.000 0.817 72 S CB 1.175 64.329 63.200 -0.077 0.000 1.150 72 S HN 3.019 nan 8.310 nan 0.000 0.478 73 G N 1.312 109.982 108.800 -0.216 0.000 2.363 73 G HA2 0.113 4.073 3.960 0.000 0.000 0.286 73 G HA3 0.113 4.073 3.960 0.000 0.000 0.286 73 G C 0.945 175.740 174.900 -0.175 0.000 0.975 73 G CA 1.391 46.418 45.100 -0.122 0.000 1.309 73 G HN 2.744 nan 8.290 nan 0.000 0.491 74 T N -4.173 110.307 114.554 -0.122 0.000 7.679 74 T HA -0.328 4.022 4.350 0.000 0.000 0.300 74 T C 0.081 174.706 174.700 -0.126 0.000 2.098 74 T CA 2.229 64.327 62.100 -0.003 0.000 3.313 74 T CB -1.556 67.328 68.868 0.027 0.000 1.898 74 T HN 1.848 nan 8.240 nan 0.000 1.144 75 D N 0.461 120.545 120.400 -0.527 0.000 2.620 75 D HA 0.653 5.293 4.640 0.000 0.000 0.252 75 D C -0.944 174.971 176.300 -0.642 0.000 1.207 75 D CA -0.765 53.019 54.000 -0.360 0.000 0.884 75 D CB 0.663 41.358 40.800 -0.176 0.000 1.262 75 D HN 0.357 nan 8.370 nan 0.000 0.552 76 F N 0.946 120.974 119.950 0.130 0.000 2.563 76 F HA 0.552 5.079 4.527 0.000 0.000 0.316 76 F C 0.355 176.350 175.800 0.325 0.000 1.076 76 F CA -0.708 57.416 58.000 0.207 0.000 0.921 76 F CB 2.661 41.783 39.000 0.202 0.000 1.209 76 F HN -0.029 nan 8.300 nan 0.000 0.462 77 T N 3.293 118.121 114.554 0.456 0.000 2.890 77 T HA 0.404 4.754 4.350 0.000 0.000 0.295 77 T C -1.225 173.517 174.700 0.069 0.000 0.993 77 T CA -0.433 61.816 62.100 0.249 0.000 0.979 77 T CB 1.351 70.273 68.868 0.090 0.000 0.967 77 T HN 0.462 nan 8.240 nan 0.000 0.441 78 L N 3.670 124.665 121.223 -0.380 0.000 2.281 78 L HA 0.546 4.886 4.340 0.000 0.000 0.285 78 L C 0.211 176.818 176.870 -0.437 0.000 1.074 78 L CA -0.093 54.295 54.840 -0.754 0.000 0.817 78 L CB 0.360 41.351 42.059 -1.780 0.000 1.168 78 L HN 0.469 nan 8.230 nan 0.000 0.434 79 R N 5.927 126.265 120.500 -0.270 0.000 2.343 79 R HA 0.512 4.852 4.340 0.000 0.000 0.320 79 R C -1.391 174.767 176.300 -0.237 0.000 0.956 79 R CA -0.645 55.329 56.100 -0.211 0.000 0.836 79 R CB 0.820 31.043 30.300 -0.129 0.000 1.151 79 R HN 0.731 nan 8.270 nan 0.000 0.450 80 I N 3.473 123.866 120.570 -0.295 0.000 2.359 80 I HA 0.105 4.275 4.170 0.000 0.000 0.284 80 I C 1.131 177.059 176.117 -0.316 0.000 1.018 80 I CA -0.132 60.918 61.300 -0.417 0.000 1.173 80 I CB 1.979 39.693 38.000 -0.477 0.000 1.326 80 I HN 0.581 nan 8.210 nan 0.000 0.462 81 S N 4.663 120.189 115.700 -0.290 0.000 2.593 81 S HA 0.252 4.722 4.470 0.000 0.000 0.217 81 S C 0.873 175.380 174.600 -0.155 0.000 0.966 81 S CA -0.121 57.969 58.200 -0.183 0.000 0.914 81 S CB 0.004 63.120 63.200 -0.139 0.000 0.776 81 S HN 0.673 nan 8.310 nan 0.000 0.523 82 R N 0.990 121.378 120.500 -0.186 0.000 2.994 82 R HA 0.249 4.589 4.340 0.000 0.000 0.219 82 R C -1.619 174.598 176.300 -0.138 0.000 1.645 82 R CA -0.167 55.854 56.100 -0.132 0.000 1.362 82 R CB 1.184 31.421 30.300 -0.105 0.000 1.572 82 R HN 0.113 nan 8.270 nan 0.000 0.659 83 V N 2.085 121.924 119.914 -0.126 0.000 2.599 83 V HA 0.001 4.121 4.120 0.000 0.000 0.300 83 V C 0.822 176.888 176.094 -0.046 0.000 1.034 83 V CA 0.551 62.791 62.300 -0.100 0.000 1.115 83 V CB 0.628 32.409 31.823 -0.070 0.000 0.934 83 V HN 0.458 nan 8.190 nan 0.000 0.485 84 E N 3.027 123.219 120.200 -0.014 0.000 2.239 84 E HA 0.549 4.899 4.350 0.000 0.000 0.261 84 E C 1.086 177.709 176.600 0.038 0.000 1.016 84 E CA -0.271 56.137 56.400 0.015 0.000 0.882 84 E CB 1.462 31.181 29.700 0.032 0.000 1.190 84 E HN 0.608 nan 8.360 nan 0.000 0.415 85 A N 1.421 124.257 122.820 0.028 0.000 1.908 85 A HA -0.268 4.052 4.320 0.000 0.000 0.218 85 A C 1.970 179.585 177.584 0.052 0.000 1.181 85 A CA 2.184 54.238 52.037 0.029 0.000 0.627 85 A CB -0.836 18.170 19.000 0.010 0.000 0.818 85 A HN 0.802 nan 8.150 nan 0.000 0.445 86 E N -0.210 120.027 120.200 0.062 0.000 2.267 86 E HA -0.225 4.125 4.350 0.000 0.000 0.197 86 E C 0.568 177.244 176.600 0.127 0.000 0.998 86 E CA 1.361 57.809 56.400 0.080 0.000 0.830 86 E CB -0.391 29.358 29.700 0.081 0.000 0.751 86 E HN 0.502 nan 8.360 nan 0.000 0.491 87 D N 0.830 121.335 120.400 0.174 0.000 2.347 87 D HA 0.062 4.702 4.640 0.000 0.000 0.215 87 D C 0.558 177.031 176.300 0.288 0.000 0.976 87 D CA 0.373 54.554 54.000 0.301 0.000 0.884 87 D CB 0.015 41.006 40.800 0.317 0.000 0.915 87 D HN 0.262 nan 8.370 nan 0.000 0.526 88 L N 0.112 121.440 121.223 0.175 0.000 2.417 88 L HA 0.487 4.827 4.340 0.000 0.000 0.268 88 L C 1.261 178.191 176.870 0.099 0.000 1.158 88 L CA -0.007 54.930 54.840 0.163 0.000 0.819 88 L CB 0.978 43.097 42.059 0.101 0.000 1.112 88 L HN 0.088 nan 8.230 nan 0.000 0.458 89 G N 1.406 110.267 108.800 0.102 0.000 2.332 89 G HA2 0.150 4.111 3.960 0.000 0.000 0.265 89 G HA3 0.150 4.111 3.960 0.000 0.000 0.265 89 G C -1.707 173.202 174.900 0.015 0.000 1.329 89 G CA -0.829 44.281 45.100 0.018 0.000 0.949 89 G HN 0.348 nan 8.290 nan 0.000 0.476 90 V N 0.789 120.668 119.914 -0.058 0.000 2.394 90 V HA 0.582 4.702 4.120 0.000 0.000 0.282 90 V C -0.924 175.075 176.094 -0.158 0.000 1.031 90 V CA -0.526 61.729 62.300 -0.075 0.000 0.881 90 V CB 0.935 32.690 31.823 -0.114 0.000 0.982 90 V HN 0.548 nan 8.190 nan 0.000 0.451 91 Y N 4.009 124.301 120.300 -0.013 0.000 2.328 91 Y HA 0.567 5.117 4.550 0.000 0.000 0.337 91 Y C -0.438 175.554 175.900 0.153 0.000 1.008 91 Y CA -0.489 57.716 58.100 0.175 0.000 1.129 91 Y CB 1.297 39.886 38.460 0.215 0.000 1.185 91 Y HN 0.542 nan 8.280 nan 0.000 0.476 92 Y N 2.527 123.156 120.300 0.549 0.000 2.328 92 Y HA 0.398 4.948 4.550 0.000 0.000 0.333 92 Y C 0.398 176.571 175.900 0.454 0.000 0.958 92 Y CA -1.376 57.015 58.100 0.485 0.000 1.167 92 Y CB 0.872 39.601 38.460 0.449 0.000 1.151 92 Y HN 0.754 nan 8.280 nan 0.000 0.470 93 c N 2.414 121.151 118.600 0.228 0.000 2.580 93 c HA 0.743 5.313 4.570 0.000 0.000 0.371 93 c C -0.433 173.682 174.090 0.042 0.000 1.308 93 c CA -0.943 55.139 56.329 -0.411 0.000 2.428 93 c CB -0.042 41.818 42.510 -1.083 0.000 2.529 93 c HN 0.851 nan 8.230 nan 0.000 0.657 94 F N 1.999 121.769 119.950 -0.300 0.000 2.622 94 F HA 0.516 5.043 4.527 0.000 0.000 0.318 94 F C -1.086 174.554 175.800 -0.266 0.000 1.135 94 F CA -0.496 57.344 58.000 -0.266 0.000 1.015 94 F CB 1.332 40.210 39.000 -0.204 0.000 1.275 94 F HN 0.878 nan 8.300 nan 0.000 0.457 95 Q N 3.895 123.141 119.800 -0.922 0.000 2.316 95 Q HA 0.689 5.029 4.340 0.000 0.000 0.264 95 Q C -0.477 174.961 176.000 -0.935 0.000 0.987 95 Q CA -0.540 54.842 55.803 -0.702 0.000 0.852 95 Q CB 1.944 30.424 28.738 -0.430 0.000 1.287 95 Q HN 0.856 nan 8.270 nan 0.000 0.448 96 G N 1.382 109.989 108.800 -0.322 0.000 3.863 96 G HA2 0.138 4.098 3.960 0.000 0.000 0.290 96 G HA3 0.138 4.098 3.960 0.000 0.000 0.290 96 G C 0.290 175.097 174.900 -0.156 0.000 1.018 96 G CA -0.188 44.924 45.100 0.019 0.000 0.824 96 G HN 0.580 nan 8.290 nan 0.000 0.507 97 S N 0.222 115.752 115.700 -0.283 0.000 2.388 97 S HA 0.108 4.578 4.470 0.000 0.000 0.223 97 S C 0.440 174.641 174.600 -0.665 0.000 1.034 97 S CA 0.410 58.365 58.200 -0.409 0.000 0.963 97 S CB 0.049 62.956 63.200 -0.487 0.000 0.827 97 S HN 0.461 nan 8.310 nan 0.000 0.481 98 H N 0.147 119.026 119.070 -0.318 0.000 2.906 98 H HA 0.371 4.928 4.556 0.000 0.000 0.324 98 H C -0.700 174.325 175.328 -0.506 0.000 0.973 98 H CA -0.719 55.128 56.048 -0.336 0.000 1.321 98 H CB 0.345 29.980 29.762 -0.211 0.000 1.535 98 H HN 0.136 nan 8.280 nan 0.000 0.518 99 I N 5.306 125.552 120.570 -0.540 0.000 2.710 99 I HA -0.011 4.159 4.170 0.000 0.000 0.286 99 I C -1.330 174.595 176.117 -0.320 0.000 1.181 99 I CA -1.114 59.777 61.300 -0.681 0.000 1.430 99 I CB 0.195 37.828 38.000 -0.612 0.000 1.367 99 I HN 0.331 nan 8.210 nan 0.000 0.577 100 P HA 0.016 nan 4.420 nan 0.000 0.275 100 P C -1.343 175.764 177.300 -0.323 0.000 1.227 100 P CA -0.464 62.484 63.100 -0.253 0.000 0.781 100 P CB 0.293 31.970 31.700 -0.039 0.000 0.906 101 W N 2.129 123.382 121.300 -0.079 0.000 2.591 101 W HA 0.249 4.909 4.660 0.000 0.000 0.330 101 W C 0.902 177.287 176.519 -0.222 0.000 1.435 101 W CA -0.107 57.117 57.345 -0.202 0.000 1.350 101 W CB -0.631 28.832 29.460 0.005 0.000 1.434 101 W HN 0.272 nan 8.180 nan 0.000 0.553 102 T N 0.383 114.751 114.554 -0.310 0.000 2.885 102 T HA 0.734 5.084 4.350 0.000 0.000 0.285 102 T C -0.862 173.652 174.700 -0.310 0.000 1.019 102 T CA -0.986 61.024 62.100 -0.150 0.000 1.010 102 T CB 1.357 70.170 68.868 -0.091 0.000 1.022 102 T HN 0.089 nan 8.240 nan 0.000 0.466 103 F N 0.636 120.622 119.950 0.060 0.000 2.458 103 F HA 0.652 5.179 4.527 0.000 0.000 0.330 103 F C 1.299 177.181 175.800 0.136 0.000 1.082 103 F CA -0.553 57.546 58.000 0.164 0.000 0.995 103 F CB 1.509 40.610 39.000 0.169 0.000 1.170 103 F HN 1.000 nan 8.300 nan 0.000 0.478 104 G N 0.497 109.497 108.800 0.334 0.000 2.716 104 G HA2 0.322 4.282 3.960 0.000 0.000 0.251 104 G HA3 0.322 4.282 3.960 0.000 0.000 0.251 104 G C 1.050 176.157 174.900 0.344 0.000 1.224 104 G CA -0.195 45.062 45.100 0.262 0.000 0.891 104 G HN 0.953 nan 8.290 nan 0.000 0.561 105 G N -1.195 107.743 108.800 0.229 0.000 2.598 105 G HA2 0.457 4.417 3.960 0.000 0.000 0.215 105 G HA3 0.457 4.417 3.960 0.000 0.000 0.215 105 G C 1.026 176.010 174.900 0.141 0.000 1.131 105 G CA 0.959 46.178 45.100 0.198 0.000 0.785 105 G HN 2.016 nan 8.290 nan 0.000 0.539 106 G N -1.903 106.934 108.800 0.061 0.000 2.719 106 G HA2 0.149 4.109 3.960 0.000 0.000 0.686 106 G HA3 0.149 4.109 3.960 0.000 0.000 0.686 106 G C -0.565 174.279 174.900 -0.093 0.000 1.201 106 G CA -0.344 44.565 45.100 -0.317 0.000 0.768 106 G HN 0.664 nan 8.290 nan 0.000 0.629 107 T N 2.348 116.875 114.554 -0.045 0.000 2.890 107 T HA 0.499 4.849 4.350 0.000 0.000 0.295 107 T C 0.099 174.860 174.700 0.102 0.000 0.993 107 T CA -0.781 61.363 62.100 0.074 0.000 0.979 107 T CB 1.238 70.199 68.868 0.156 0.000 0.967 107 T HN 0.678 nan 8.240 nan 0.000 0.441 108 K N 2.672 123.116 120.400 0.074 0.000 2.349 108 K HA 0.390 4.710 4.320 0.000 0.000 0.289 108 K C -0.446 176.241 176.600 0.144 0.000 1.064 108 K CA -0.707 55.642 56.287 0.103 0.000 0.947 108 K CB 0.607 33.153 32.500 0.076 0.000 1.007 108 K HN 0.282 nan 8.250 nan 0.000 0.478 109 L N 3.289 124.642 121.223 0.218 0.000 2.276 109 L HA 0.222 4.562 4.340 0.000 0.000 0.286 109 L C -0.724 176.247 176.870 0.167 0.000 1.061 109 L CA 0.338 55.297 54.840 0.197 0.000 0.807 109 L CB 0.666 42.906 42.059 0.302 0.000 1.177 109 L HN 0.600 nan 8.230 nan 0.000 0.429 110 E N 1.943 122.226 120.200 0.139 0.000 2.343 110 E HA 0.523 4.873 4.350 0.000 0.000 0.270 110 E C -1.034 175.639 176.600 0.123 0.000 0.895 110 E CA -0.808 55.681 56.400 0.147 0.000 0.767 110 E CB 1.774 31.606 29.700 0.219 0.000 1.248 110 E HN 0.643 nan 8.360 nan 0.000 0.440 111 S N 1.280 117.036 115.700 0.093 0.000 2.586 111 S HA 0.405 4.875 4.470 0.000 0.000 0.274 111 S C -0.110 174.529 174.600 0.065 0.000 1.281 111 S CA -0.907 57.323 58.200 0.050 0.000 1.035 111 S CB 1.099 64.296 63.200 -0.004 0.000 0.962 111 S HN 0.319 nan 8.310 nan 0.000 0.512 112 K N 1.195 121.608 120.400 0.021 0.000 2.144 112 K HA 0.517 4.837 4.320 0.000 0.000 0.270 112 K C 0.265 176.716 176.600 -0.248 0.000 1.005 112 K CA -0.629 55.638 56.287 -0.034 0.000 0.932 112 K CB 0.917 33.437 32.500 0.033 0.000 1.021 112 K HN 0.869 nan 8.250 nan 0.000 0.462 113 R N -0.255 119.892 120.500 -0.587 0.000 2.810 113 R HA 0.632 4.972 4.340 0.000 0.000 0.266 113 R C -1.315 174.731 176.300 -0.423 0.000 1.061 113 R CA -1.070 54.739 56.100 -0.486 0.000 0.943 113 R CB 0.682 30.679 30.300 -0.506 0.000 1.237 113 R HN 0.509 nan 8.270 nan 0.000 0.459 114 A N 0.883 123.583 122.820 -0.200 0.000 2.425 114 A HA 0.203 4.523 4.320 0.000 0.000 0.242 114 A C -0.564 177.055 177.584 0.058 0.000 1.077 114 A CA -0.213 51.799 52.037 -0.040 0.000 0.781 114 A CB -0.099 18.896 19.000 -0.008 0.000 1.020 114 A HN 0.658 nan 8.150 nan 0.000 0.494 115 D N 0.621 121.143 120.400 0.203 0.000 2.488 115 D HA 0.398 5.038 4.640 0.000 0.000 0.238 115 D C 0.106 176.545 176.300 0.231 0.000 1.138 115 D CA 1.406 55.597 54.000 0.318 0.000 0.873 115 D CB 0.865 41.813 40.800 0.247 0.000 1.183 115 D HN 0.703 nan 8.370 nan 0.000 0.458 116 A N 1.551 124.546 122.820 0.293 0.000 2.359 116 A HA 0.663 4.983 4.320 0.000 0.000 0.303 116 A C -0.174 177.565 177.584 0.258 0.000 1.066 116 A CA -0.719 51.455 52.037 0.229 0.000 0.730 116 A CB 1.381 20.507 19.000 0.209 0.000 1.211 116 A HN 0.547 nan 8.150 nan 0.000 0.439 117 A N 4.003 126.934 122.820 0.184 0.000 2.407 117 A HA 0.667 4.987 4.320 0.000 0.000 0.248 117 A C -2.162 175.536 177.584 0.189 0.000 1.082 117 A CA -1.165 50.967 52.037 0.158 0.000 0.785 117 A CB -0.388 18.671 19.000 0.098 0.000 1.020 117 A HN 0.623 nan 8.150 nan 0.000 0.489 118 P HA 0.138 nan 4.420 nan 0.000 0.271 118 P C -0.445 176.936 177.300 0.136 0.000 1.216 118 P CA 0.094 63.321 63.100 0.212 0.000 0.776 118 P CB 0.399 32.150 31.700 0.084 0.000 0.881 119 T N 2.424 117.070 114.554 0.153 0.000 2.738 119 T HA 0.225 4.575 4.350 0.000 0.000 0.294 119 T C 0.331 175.100 174.700 0.115 0.000 0.914 119 T CA -0.194 61.971 62.100 0.110 0.000 1.052 119 T CB -0.224 68.706 68.868 0.102 0.000 0.897 119 T HN 0.094 nan 8.240 nan 0.000 0.522 120 V N 3.775 123.731 119.914 0.069 0.000 2.407 120 V HA 0.434 4.554 4.120 0.000 0.000 0.278 120 V C 0.363 176.479 176.094 0.037 0.000 1.037 120 V CA -0.547 61.782 62.300 0.049 0.000 0.900 120 V CB 1.560 33.371 31.823 -0.020 0.000 0.983 120 V HN 0.817 nan 8.190 nan 0.000 0.459 121 S N 5.031 120.778 115.700 0.079 0.000 2.519 121 S HA 0.653 5.123 4.470 0.000 0.000 0.309 121 S C -0.574 173.933 174.600 -0.155 0.000 1.100 121 S CA -0.367 57.818 58.200 -0.025 0.000 1.059 121 S CB 1.446 64.767 63.200 0.203 0.000 1.008 121 S HN 0.662 nan 8.310 nan 0.000 0.478 122 I N 3.514 123.878 120.570 -0.344 0.000 2.441 122 I HA 0.599 4.769 4.170 0.000 0.000 0.295 122 I C -1.756 174.018 176.117 -0.572 0.000 0.994 122 I CA -0.970 60.196 61.300 -0.224 0.000 1.144 122 I CB 0.816 38.859 38.000 0.072 0.000 1.314 122 I HN 0.522 nan 8.210 nan 0.000 0.445 123 F N 7.243 127.178 119.950 -0.024 0.000 2.518 123 F HA 0.523 5.050 4.527 0.000 0.000 0.323 123 F C -2.273 173.327 175.800 -0.333 0.000 1.129 123 F CA -2.217 55.676 58.000 -0.179 0.000 0.920 123 F CB 1.361 40.294 39.000 -0.112 0.000 1.160 123 F HN 0.265 nan 8.300 nan 0.000 0.440 124 P HA 0.185 nan 4.420 nan 0.000 0.272 124 P C -2.536 174.609 177.300 -0.259 0.000 1.230 124 P CA -1.112 61.632 63.100 -0.593 0.000 0.788 124 P CB -0.008 31.272 31.700 -0.699 0.000 0.949 125 P HA -0.033 nan 4.420 nan 0.000 0.264 125 P C -0.036 177.157 177.300 -0.180 0.000 1.179 125 P CA 0.400 63.312 63.100 -0.312 0.000 0.763 125 P CB 0.029 31.399 31.700 -0.551 0.000 0.806 126 S N 0.801 116.421 115.700 -0.133 0.000 2.585 126 S HA 0.088 4.558 4.470 0.000 0.000 0.273 126 S C 1.474 176.034 174.600 -0.066 0.000 1.339 126 S CA 0.138 58.289 58.200 -0.082 0.000 1.028 126 S CB 0.438 63.594 63.200 -0.072 0.000 0.906 126 S HN 0.488 nan 8.310 nan 0.000 0.528 127 S N 1.651 117.331 115.700 -0.033 0.000 2.402 127 S HA -0.228 4.242 4.470 0.000 0.000 0.233 127 S C 1.362 175.948 174.600 -0.023 0.000 1.030 127 S CA 1.419 59.610 58.200 -0.015 0.000 1.003 127 S CB -0.820 62.379 63.200 -0.001 0.000 0.813 127 S HN 0.827 nan 8.310 nan 0.000 0.477 128 E N 1.401 121.582 120.200 -0.031 0.000 2.058 128 E HA -0.170 4.180 4.350 0.000 0.000 0.194 128 E C 2.311 178.888 176.600 -0.039 0.000 0.997 128 E CA 1.507 57.889 56.400 -0.031 0.000 0.801 128 E CB -0.335 29.345 29.700 -0.033 0.000 0.746 128 E HN 0.738 nan 8.360 nan 0.000 0.450 129 Q N 0.216 119.982 119.800 -0.057 0.000 2.079 129 Q HA -0.137 4.203 4.340 0.000 0.000 0.200 129 Q C 2.131 178.096 176.000 -0.060 0.000 0.974 129 Q CA 0.992 56.754 55.803 -0.068 0.000 0.840 129 Q CB -0.040 28.638 28.738 -0.100 0.000 0.898 129 Q HN 0.304 nan 8.270 nan 0.000 0.430 130 L N 0.503 121.692 121.223 -0.057 0.000 2.127 130 L HA -0.174 4.166 4.340 0.000 0.000 0.211 130 L C 2.673 179.537 176.870 -0.009 0.000 1.089 130 L CA 1.618 56.440 54.840 -0.030 0.000 0.757 130 L CB -0.870 41.187 42.059 -0.003 0.000 0.899 130 L HN 0.438 nan 8.230 nan 0.000 0.434 131 T N -4.950 109.597 114.554 -0.011 0.000 2.977 131 T HA -0.112 4.238 4.350 0.000 0.000 0.271 131 T C 1.704 176.398 174.700 -0.009 0.000 1.105 131 T CA 1.386 63.483 62.100 -0.006 0.000 1.116 131 T CB -0.149 68.715 68.868 -0.007 0.000 0.878 131 T HN 0.154 nan 8.240 nan 0.000 0.509 132 S N -0.133 115.558 115.700 -0.016 0.000 2.556 132 S HA 0.477 4.947 4.470 0.000 0.000 0.216 132 S C 1.717 176.308 174.600 -0.015 0.000 0.970 132 S CA 0.242 58.432 58.200 -0.017 0.000 0.912 132 S CB -0.036 63.149 63.200 -0.024 0.000 0.790 132 S HN 0.974 nan 8.310 nan 0.000 0.504 133 G N 0.895 109.688 108.800 -0.011 0.000 2.195 133 G HA2 -0.165 3.795 3.960 0.000 0.000 0.246 133 G HA3 -0.165 3.795 3.960 0.000 0.000 0.246 133 G C 0.288 175.181 174.900 -0.012 0.000 0.984 133 G CA -0.221 44.876 45.100 -0.005 0.000 0.633 133 G HN 0.798 nan 8.290 nan 0.000 0.525 134 G N -0.736 108.045 108.800 -0.032 0.000 2.491 134 G HA2 0.852 4.812 3.960 0.000 0.000 0.327 134 G HA3 0.852 4.812 3.960 0.000 0.000 0.327 134 G C -0.293 174.550 174.900 -0.095 0.000 1.189 134 G CA -0.031 45.037 45.100 -0.054 0.000 0.956 134 G HN 1.708 nan 8.290 nan 0.000 0.491 135 A N 0.335 123.072 122.820 -0.139 0.000 2.604 135 A HA 0.640 4.960 4.320 0.000 0.000 0.285 135 A C -0.397 177.012 177.584 -0.292 0.000 1.095 135 A CA -0.431 51.443 52.037 -0.273 0.000 0.842 135 A CB 0.905 19.696 19.000 -0.349 0.000 1.385 135 A HN 0.711 nan 8.150 nan 0.000 0.404 136 S N 0.963 116.496 115.700 -0.278 0.000 2.437 136 S HA 0.579 5.049 4.470 0.000 0.000 0.305 136 S C -0.051 174.388 174.600 -0.268 0.000 1.109 136 S CA -0.494 57.557 58.200 -0.249 0.000 1.099 136 S CB 1.434 64.527 63.200 -0.178 0.000 1.004 136 S HN 0.714 nan 8.310 nan 0.000 0.475 137 V N 4.034 123.777 119.914 -0.285 0.000 2.350 137 V HA 0.415 4.535 4.120 0.000 0.000 0.276 137 V C -0.112 175.957 176.094 -0.042 0.000 1.028 137 V CA -0.684 61.524 62.300 -0.155 0.000 0.860 137 V CB 1.119 32.847 31.823 -0.157 0.000 0.990 137 V HN 0.631 nan 8.190 nan 0.000 0.453 138 V N 4.120 124.090 119.914 0.094 0.000 2.483 138 V HA 0.469 4.589 4.120 0.000 0.000 0.295 138 V C -0.126 176.063 176.094 0.159 0.000 1.035 138 V CA -0.375 61.953 62.300 0.046 0.000 0.896 138 V CB 1.764 33.480 31.823 -0.179 0.000 0.986 138 V HN 1.022 nan 8.190 nan 0.000 0.447 139 c N 6.417 125.052 118.600 0.059 0.000 2.397 139 c HA 0.695 5.265 4.570 0.000 0.000 0.325 139 c C -0.788 173.195 174.090 -0.178 0.000 1.201 139 c CA -0.810 55.498 56.329 -0.035 0.000 1.377 139 c CB -0.110 42.346 42.510 -0.090 0.000 2.038 139 c HN 0.675 nan 8.230 nan 0.000 0.457 140 F N 5.761 125.811 119.950 0.167 0.000 2.408 140 F HA 0.618 5.145 4.527 0.000 0.000 0.344 140 F C 0.084 175.926 175.800 0.071 0.000 1.112 140 F CA -0.846 57.227 58.000 0.122 0.000 1.096 140 F CB 1.031 40.135 39.000 0.173 0.000 1.129 140 F HN 0.243 nan 8.300 nan 0.000 0.486 141 L N 4.667 126.045 121.223 0.257 0.000 2.313 141 L HA 0.381 4.721 4.340 0.000 0.000 0.273 141 L C -0.574 176.536 176.870 0.401 0.000 1.028 141 L CA -0.422 54.548 54.840 0.216 0.000 0.871 141 L CB 0.120 42.199 42.059 0.033 0.000 1.242 141 L HN 0.433 nan 8.230 nan 0.000 0.434 142 N N 2.207 121.097 118.700 0.316 0.000 2.443 142 N HA 0.335 5.075 4.740 0.000 0.000 0.295 142 N C -0.202 175.442 175.510 0.224 0.000 1.076 142 N CA -0.671 52.522 53.050 0.239 0.000 0.919 142 N CB 0.944 39.506 38.487 0.125 0.000 1.176 142 N HN 0.342 nan 8.380 nan 0.000 0.487 143 N N -0.088 118.676 118.700 0.105 0.000 2.696 143 N HA -0.218 4.522 4.740 0.000 0.000 0.256 143 N C -1.116 174.481 175.510 0.145 0.000 1.031 143 N CA 0.650 53.727 53.050 0.044 0.000 0.730 143 N CB -1.683 36.827 38.487 0.038 0.000 0.894 143 N HN 0.494 nan 8.380 nan 0.000 0.544 144 F N -1.904 118.152 119.950 0.176 0.000 2.509 144 F HA 0.843 5.370 4.527 0.000 0.000 0.334 144 F C -0.068 175.928 175.800 0.326 0.000 1.060 144 F CA -1.479 56.641 58.000 0.200 0.000 0.997 144 F CB 1.149 40.237 39.000 0.146 0.000 1.271 144 F HN 0.048 nan 8.300 nan 0.000 0.488 145 Y N 1.263 121.799 120.300 0.394 0.000 2.480 145 Y HA 0.512 5.062 4.550 0.000 0.000 0.329 145 Y C -2.999 173.076 175.900 0.291 0.000 1.127 145 Y CA -2.283 56.004 58.100 0.313 0.000 1.037 145 Y CB 2.244 40.820 38.460 0.193 0.000 1.320 145 Y HN 0.467 nan 8.280 nan 0.000 0.446 146 P HA 0.235 nan 4.420 nan 0.000 0.289 146 P C -0.108 176.991 177.300 -0.335 0.000 1.299 146 P CA -0.281 62.274 63.100 -0.908 0.000 0.766 146 P CB 1.039 32.383 31.700 -0.593 0.000 1.226 147 K N 0.006 120.074 120.400 -0.553 0.000 2.063 147 K HA -0.103 4.217 4.320 0.000 0.000 0.208 147 K C 0.015 176.523 176.600 -0.154 0.000 1.048 147 K CA 1.586 57.484 56.287 -0.649 0.000 0.928 147 K CB -0.858 30.985 32.500 -1.096 0.000 0.713 147 K HN 0.334 nan 8.250 nan 0.000 0.442 148 D N 0.888 121.121 120.400 -0.280 0.000 2.390 148 D HA 0.168 4.808 4.640 0.000 0.000 0.249 148 D C -0.047 175.980 176.300 -0.453 0.000 1.144 148 D CA 0.445 54.272 54.000 -0.288 0.000 0.880 148 D CB 0.980 41.619 40.800 -0.268 0.000 1.182 148 D HN 0.290 nan 8.370 nan 0.000 0.451 149 I N 1.252 121.681 120.570 -0.234 0.000 2.947 149 I HA 0.151 4.321 4.170 0.000 0.000 0.301 149 I C -1.683 174.392 176.117 -0.070 0.000 1.453 149 I CA -0.812 60.315 61.300 -0.289 0.000 0.984 149 I CB 2.240 39.875 38.000 -0.608 0.000 1.333 149 I HN 0.150 nan 8.210 nan 0.000 0.475 150 N N 4.413 123.075 118.700 -0.063 0.000 2.321 150 N HA 0.538 5.278 4.740 0.000 0.000 0.299 150 N C -1.176 174.290 175.510 -0.073 0.000 1.048 150 N CA -0.407 52.638 53.050 -0.008 0.000 0.836 150 N CB 2.593 41.091 38.487 0.019 0.000 1.269 150 N HN 0.185 nan 8.380 nan 0.000 0.486 151 V N 1.043 120.919 119.914 -0.063 0.000 2.612 151 V HA 0.498 4.618 4.120 0.000 0.000 0.301 151 V C 0.184 176.209 176.094 -0.114 0.000 1.046 151 V CA -0.615 61.596 62.300 -0.150 0.000 0.946 151 V CB 1.689 33.400 31.823 -0.186 0.000 1.003 151 V HN 0.547 nan 8.190 nan 0.000 0.459 152 K N 1.926 122.198 120.400 -0.213 0.000 2.513 152 K HA 0.444 4.764 4.320 0.000 0.000 0.251 152 K C -1.951 174.511 176.600 -0.229 0.000 0.939 152 K CA -0.499 55.717 56.287 -0.119 0.000 0.793 152 K CB 1.798 34.255 32.500 -0.071 0.000 1.241 152 K HN 0.664 nan 8.250 nan 0.000 0.431 153 W N 2.706 124.002 121.300 -0.007 0.000 2.438 153 W HA 0.448 5.108 4.660 0.000 0.000 0.324 153 W C -0.108 176.397 176.519 -0.024 0.000 1.119 153 W CA -0.452 56.892 57.345 -0.002 0.000 1.221 153 W CB 1.349 30.820 29.460 0.019 0.000 1.253 153 W HN 0.154 nan 8.180 nan 0.000 0.555 154 K N 3.379 123.914 120.400 0.225 0.000 2.443 154 K HA 0.535 4.855 4.320 0.000 0.000 0.252 154 K C -1.131 175.469 176.600 0.001 0.000 0.933 154 K CA -0.784 55.541 56.287 0.064 0.000 0.792 154 K CB 1.983 34.474 32.500 -0.015 0.000 1.185 154 K HN 0.355 nan 8.250 nan 0.000 0.425 155 I N 3.198 123.692 120.570 -0.126 0.000 2.437 155 I HA 0.119 4.289 4.170 0.000 0.000 0.279 155 I C -0.614 175.262 176.117 -0.402 0.000 1.028 155 I CA -0.379 60.702 61.300 -0.365 0.000 1.142 155 I CB 1.290 39.069 38.000 -0.368 0.000 1.266 155 I HN 0.681 nan 8.210 nan 0.000 0.461 156 D N 5.145 125.316 120.400 -0.382 0.000 2.800 156 D HA -0.187 4.453 4.640 0.000 0.000 0.232 156 D C 1.193 177.395 176.300 -0.164 0.000 1.137 156 D CA 1.653 55.504 54.000 -0.249 0.000 0.718 156 D CB -0.903 39.767 40.800 -0.216 0.000 1.084 156 D HN 1.111 nan 8.370 nan 0.000 0.432 157 G N -1.416 107.298 108.800 -0.142 0.000 2.205 157 G HA2 -0.325 3.635 3.960 0.000 0.000 0.261 157 G HA3 -0.325 3.635 3.960 0.000 0.000 0.261 157 G C 0.405 175.259 174.900 -0.077 0.000 0.980 157 G CA 0.520 45.565 45.100 -0.092 0.000 0.632 157 G HN 0.585 nan 8.290 nan 0.000 0.533 158 S N 0.831 116.471 115.700 -0.099 0.000 2.475 158 S HA 0.453 4.923 4.470 0.000 0.000 0.281 158 S C 0.189 174.758 174.600 -0.051 0.000 1.198 158 S CA -0.422 57.733 58.200 -0.076 0.000 1.063 158 S CB 1.775 64.917 63.200 -0.097 0.000 0.972 158 S HN 0.475 nan 8.310 nan 0.000 0.486 159 E N 2.052 122.242 120.200 -0.018 0.000 2.417 159 E HA 0.065 4.415 4.350 0.000 0.000 0.261 159 E C -0.066 176.552 176.600 0.029 0.000 1.000 159 E CA -0.145 56.266 56.400 0.019 0.000 0.919 159 E CB 0.461 30.174 29.700 0.023 0.000 0.955 159 E HN 0.282 nan 8.360 nan 0.000 0.455 160 R N 2.400 122.945 120.500 0.075 0.000 2.445 160 R HA 0.104 4.444 4.340 0.000 0.000 0.308 160 R C 0.185 176.548 176.300 0.105 0.000 0.961 160 R CA -0.104 56.036 56.100 0.067 0.000 0.862 160 R CB 0.840 31.172 30.300 0.053 0.000 1.144 160 R HN 0.607 nan 8.270 nan 0.000 0.447 161 Q N 2.312 122.152 119.800 0.067 0.000 2.113 161 Q HA 0.136 4.476 4.340 0.000 0.000 0.225 161 Q C -0.546 175.479 176.000 0.040 0.000 0.786 161 Q CA -0.245 55.603 55.803 0.076 0.000 0.989 161 Q CB 0.534 29.318 28.738 0.077 0.000 1.174 161 Q HN 0.486 nan 8.270 nan 0.000 0.470 162 N N 1.454 120.165 118.700 0.019 0.000 2.362 162 N HA 0.155 4.895 4.740 0.000 0.000 0.204 162 N C 0.578 176.082 175.510 -0.009 0.000 1.166 162 N CA 0.899 53.955 53.050 0.009 0.000 0.831 162 N CB 1.008 39.501 38.487 0.010 0.000 1.008 162 N HN 0.467 nan 8.380 nan 0.000 0.472 163 G N -0.679 108.102 108.800 -0.031 0.000 5.068 163 G HA2 0.095 4.055 3.960 0.000 0.000 0.218 163 G HA3 0.095 4.055 3.960 0.000 0.000 0.218 163 G C -0.853 173.988 174.900 -0.099 0.000 0.891 163 G CA -0.118 44.947 45.100 -0.059 0.000 0.776 163 G HN 0.175 nan 8.290 nan 0.000 0.284 164 V N 1.018 120.889 119.914 -0.072 0.000 2.483 164 V HA 0.863 4.983 4.120 0.000 0.000 0.295 164 V C -0.924 175.175 176.094 0.009 0.000 1.035 164 V CA -0.839 61.414 62.300 -0.079 0.000 0.896 164 V CB 1.581 33.380 31.823 -0.041 0.000 0.986 164 V HN 0.110 nan 8.190 nan 0.000 0.447 165 L N 6.112 127.339 121.223 0.006 0.000 2.362 165 L HA 0.611 4.951 4.340 0.000 0.000 0.275 165 L C -0.281 176.608 176.870 0.031 0.000 0.998 165 L CA -0.460 54.401 54.840 0.035 0.000 0.820 165 L CB 2.051 44.122 42.059 0.020 0.000 1.270 165 L HN 0.718 nan 8.230 nan 0.000 0.415 166 N N 1.070 119.788 118.700 0.030 0.000 2.370 166 N HA 0.621 5.361 4.740 0.000 0.000 0.303 166 N C -1.140 174.300 175.510 -0.117 0.000 1.103 166 N CA -0.502 52.463 53.050 -0.141 0.000 0.848 166 N CB 2.186 40.502 38.487 -0.286 0.000 1.235 166 N HN 0.413 nan 8.380 nan 0.000 0.496 167 S N 1.014 116.545 115.700 -0.281 0.000 2.546 167 S HA 0.463 4.933 4.470 0.000 0.000 0.272 167 S C -1.946 172.601 174.600 -0.089 0.000 1.140 167 S CA -0.688 57.509 58.200 -0.004 0.000 0.920 167 S CB 0.862 64.107 63.200 0.074 0.000 1.083 167 S HN 0.504 nan 8.310 nan 0.000 0.476 168 W N 3.727 125.105 121.300 0.130 0.000 2.587 168 W HA 0.318 4.978 4.660 0.000 0.000 0.324 168 W C 0.616 177.215 176.519 0.133 0.000 1.040 168 W CA -0.704 56.731 57.345 0.152 0.000 1.222 168 W CB 1.810 31.350 29.460 0.133 0.000 1.381 168 W HN 0.841 nan 8.180 nan 0.000 0.483 169 T N -0.760 113.983 114.554 0.316 0.000 2.766 169 T HA 0.096 4.446 4.350 0.000 0.000 0.295 169 T C 0.188 175.043 174.700 0.259 0.000 1.024 169 T CA -0.406 61.824 62.100 0.217 0.000 1.018 169 T CB 1.229 70.171 68.868 0.122 0.000 1.002 169 T HN 0.183 nan 8.240 nan 0.000 0.532 170 D N 0.176 120.676 120.400 0.167 0.000 2.398 170 D HA 0.144 4.784 4.640 0.000 0.000 0.247 170 D C 0.350 176.670 176.300 0.034 0.000 1.227 170 D CA -0.375 53.721 54.000 0.159 0.000 0.980 170 D CB 0.387 41.246 40.800 0.098 0.000 1.106 170 D HN 0.699 nan 8.370 nan 0.000 0.493 171 Q N 0.908 120.655 119.800 -0.089 0.000 2.263 171 Q HA -0.057 4.283 4.340 0.000 0.000 0.289 171 Q C -0.327 175.513 176.000 -0.267 0.000 1.061 171 Q CA -0.038 55.473 55.803 -0.487 0.000 0.927 171 Q CB 0.498 28.973 28.738 -0.437 0.000 1.154 171 Q HN 0.252 nan 8.270 nan 0.000 0.378 172 D N 2.040 122.263 120.400 -0.294 0.000 2.450 172 D HA -0.053 4.587 4.640 0.000 0.000 0.247 172 D C 0.498 176.715 176.300 -0.140 0.000 1.162 172 D CA 0.353 54.252 54.000 -0.168 0.000 0.879 172 D CB 1.001 41.708 40.800 -0.154 0.000 1.163 172 D HN 0.663 nan 8.370 nan 0.000 0.472 173 S N 3.396 119.044 115.700 -0.088 0.000 2.496 173 S HA -0.080 4.390 4.470 0.000 0.000 0.224 173 S C 1.440 176.006 174.600 -0.057 0.000 0.996 173 S CA 0.355 58.517 58.200 -0.064 0.000 0.927 173 S CB 0.098 63.276 63.200 -0.037 0.000 0.774 173 S HN 0.500 nan 8.310 nan 0.000 0.524 174 K N 1.951 122.316 120.400 -0.058 0.000 2.031 174 K HA -0.018 4.302 4.320 0.000 0.000 0.205 174 K C 1.222 177.788 176.600 -0.058 0.000 1.049 174 K CA 1.491 57.749 56.287 -0.049 0.000 0.939 174 K CB -0.223 32.251 32.500 -0.042 0.000 0.717 174 K HN 0.584 nan 8.250 nan 0.000 0.438 175 D N -1.402 118.953 120.400 -0.074 0.000 2.469 175 D HA 0.107 4.747 4.640 0.000 0.000 0.213 175 D C -0.151 176.080 176.300 -0.115 0.000 1.135 175 D CA -0.138 53.814 54.000 -0.080 0.000 0.834 175 D CB 0.628 41.392 40.800 -0.061 0.000 1.009 175 D HN -0.057 nan 8.370 nan 0.000 0.507 176 S N -0.906 114.710 115.700 -0.140 0.000 3.261 176 S HA -0.192 4.278 4.470 0.000 0.000 0.287 176 S C 0.672 175.140 174.600 -0.220 0.000 1.281 176 S CA 1.162 59.254 58.200 -0.181 0.000 1.053 176 S CB -2.593 60.505 63.200 -0.170 0.000 1.251 176 S HN 0.842 nan 8.310 nan 0.000 0.659 177 T N -1.062 113.368 114.554 -0.207 0.000 2.824 177 T HA 0.709 5.059 4.350 0.000 0.000 0.277 177 T C -0.184 174.245 174.700 -0.451 0.000 0.975 177 T CA -0.496 61.504 62.100 -0.167 0.000 0.966 177 T CB 0.823 69.643 68.868 -0.080 0.000 1.054 177 T HN 0.198 nan 8.240 nan 0.000 0.533 178 Y N -0.838 119.261 120.300 -0.334 0.000 2.549 178 Y HA 0.641 5.191 4.550 0.000 0.000 0.339 178 Y C 0.485 175.954 175.900 -0.718 0.000 1.053 178 Y CA -0.866 56.934 58.100 -0.501 0.000 1.105 178 Y CB 2.571 40.672 38.460 -0.598 0.000 1.258 178 Y HN 0.771 nan 8.280 nan 0.000 0.478 179 S N 2.416 118.025 115.700 -0.150 0.000 2.599 179 S HA 0.684 5.154 4.470 0.000 0.000 0.287 179 S C -1.348 173.403 174.600 0.251 0.000 1.105 179 S CA -0.893 57.338 58.200 0.052 0.000 0.899 179 S CB 2.019 65.255 63.200 0.060 0.000 1.100 179 S HN 0.584 nan 8.310 nan 0.000 0.482 180 M N 2.674 122.471 119.600 0.329 0.000 2.433 180 M HA 0.445 4.925 4.480 0.000 0.000 0.290 180 M C -1.537 174.812 176.300 0.082 0.000 1.173 180 M CA -0.444 54.877 55.300 0.035 0.000 0.905 180 M CB 2.170 34.694 32.600 -0.128 0.000 1.692 180 M HN 0.836 nan 8.290 nan 0.000 0.462 181 S N 2.013 117.709 115.700 -0.005 0.000 2.482 181 S HA 0.679 5.149 4.470 0.000 0.000 0.303 181 S C -0.868 173.682 174.600 -0.083 0.000 1.091 181 S CA -0.612 57.619 58.200 0.053 0.000 1.057 181 S CB 1.913 65.232 63.200 0.198 0.000 1.031 181 S HN 0.626 nan 8.310 nan 0.000 0.485 182 S N 1.934 117.619 115.700 -0.025 0.000 2.552 182 S HA 0.654 5.124 4.470 0.000 0.000 0.314 182 S C -0.916 173.839 174.600 0.258 0.000 1.099 182 S CA -0.441 57.834 58.200 0.125 0.000 1.070 182 S CB 0.812 64.136 63.200 0.206 0.000 0.998 182 S HN 0.812 nan 8.310 nan 0.000 0.474 183 T N 5.272 119.890 114.554 0.107 0.000 2.791 183 T HA 0.407 4.757 4.350 0.000 0.000 0.288 183 T C -0.894 173.672 174.700 -0.224 0.000 0.999 183 T CA -0.410 61.665 62.100 -0.042 0.000 0.952 183 T CB 0.972 69.796 68.868 -0.074 0.000 0.938 183 T HN 0.486 nan 8.240 nan 0.000 0.444 184 L N 4.377 125.262 121.223 -0.564 0.000 2.264 184 L HA 0.512 4.852 4.340 0.000 0.000 0.287 184 L C -0.189 176.430 176.870 -0.418 0.000 1.039 184 L CA 0.139 54.558 54.840 -0.702 0.000 0.829 184 L CB 0.619 41.841 42.059 -1.395 0.000 1.211 184 L HN 0.540 nan 8.230 nan 0.000 0.427 185 T N 6.678 121.076 114.554 -0.260 0.000 2.767 185 T HA 0.672 5.022 4.350 0.000 0.000 0.284 185 T C -0.196 174.425 174.700 -0.131 0.000 0.973 185 T CA -0.237 61.755 62.100 -0.181 0.000 0.996 185 T CB 0.645 69.437 68.868 -0.126 0.000 0.927 185 T HN 0.462 nan 8.240 nan 0.000 0.456 186 L N 1.844 123.000 121.223 -0.112 0.000 2.303 186 L HA 0.634 4.974 4.340 0.000 0.000 0.256 186 L C 0.840 177.694 176.870 -0.026 0.000 1.034 186 L CA -1.429 53.387 54.840 -0.040 0.000 0.832 186 L CB 1.959 44.030 42.059 0.020 0.000 1.403 186 L HN 0.600 nan 8.230 nan 0.000 0.419 187 T N -3.270 111.293 114.554 0.015 0.000 2.828 187 T HA 0.128 4.478 4.350 0.000 0.000 0.290 187 T C 0.849 175.584 174.700 0.059 0.000 1.019 187 T CA -0.495 61.618 62.100 0.022 0.000 1.031 187 T CB 1.374 70.258 68.868 0.027 0.000 1.001 187 T HN 0.696 nan 8.240 nan 0.000 0.531 188 K N 0.381 120.812 120.400 0.052 0.000 2.032 188 K HA -0.208 4.112 4.320 0.000 0.000 0.209 188 K C 1.541 178.220 176.600 0.131 0.000 1.048 188 K CA 2.136 58.483 56.287 0.099 0.000 0.927 188 K CB -0.409 32.129 32.500 0.063 0.000 0.712 188 K HN 0.645 nan 8.250 nan 0.000 0.441 189 D N 0.555 121.002 120.400 0.078 0.000 2.092 189 D HA -0.160 4.480 4.640 0.000 0.000 0.193 189 D C 1.792 178.128 176.300 0.061 0.000 0.994 189 D CA 1.402 55.433 54.000 0.053 0.000 0.828 189 D CB -0.176 40.642 40.800 0.029 0.000 0.963 189 D HN 0.310 nan 8.370 nan 0.000 0.450 190 E N -0.831 119.424 120.200 0.093 0.000 2.070 190 E HA -0.241 4.109 4.350 0.000 0.000 0.197 190 E C 1.926 178.665 176.600 0.231 0.000 1.004 190 E CA 1.018 57.502 56.400 0.141 0.000 0.805 190 E CB -0.212 29.580 29.700 0.153 0.000 0.744 190 E HN 0.386 nan 8.360 nan 0.000 0.451 191 Y N 1.364 121.732 120.300 0.112 0.000 2.242 191 Y HA -0.140 4.410 4.550 0.000 0.000 0.291 191 Y C 1.789 177.786 175.900 0.161 0.000 1.137 191 Y CA 1.190 59.378 58.100 0.146 0.000 1.181 191 Y CB 0.273 38.732 38.460 -0.003 0.000 0.989 191 Y HN -0.067 nan 8.280 nan 0.000 0.527 192 E N 0.213 120.403 120.200 -0.017 0.000 2.358 192 E HA -0.065 4.285 4.350 0.000 0.000 0.195 192 E C 2.029 178.545 176.600 -0.140 0.000 1.010 192 E CA 0.519 56.850 56.400 -0.114 0.000 0.856 192 E CB -0.161 29.531 29.700 -0.014 0.000 0.795 192 E HN 0.555 nan 8.360 nan 0.000 0.504 193 R N -0.094 120.300 120.500 -0.176 0.000 2.235 193 R HA 0.000 4.340 4.340 0.000 0.000 0.213 193 R C 0.540 176.497 176.300 -0.573 0.000 1.059 193 R CA 0.722 56.594 56.100 -0.379 0.000 0.997 193 R CB 0.192 30.194 30.300 -0.496 0.000 0.884 193 R HN 0.186 nan 8.270 nan 0.000 0.462 194 H N -1.970 117.066 119.070 -0.056 0.000 2.797 194 H HA 0.209 4.765 4.556 0.000 0.000 0.372 194 H C 0.175 175.416 175.328 -0.144 0.000 1.168 194 H CA -0.787 55.181 56.048 -0.133 0.000 1.163 194 H CB 1.794 31.417 29.762 -0.231 0.000 1.778 194 H HN -0.152 nan 8.280 nan 0.000 0.551 195 N N -0.032 118.623 118.700 -0.075 0.000 2.591 195 N HA -0.063 4.677 4.740 0.000 0.000 0.200 195 N C 0.216 175.630 175.510 -0.160 0.000 1.040 195 N CA 0.428 53.436 53.050 -0.069 0.000 0.911 195 N CB 0.599 39.056 38.487 -0.051 0.000 1.259 195 N HN 0.373 nan 8.380 nan 0.000 0.438 196 S N 0.267 115.770 115.700 -0.329 0.000 2.438 196 S HA 0.404 4.874 4.470 0.000 0.000 0.293 196 S C -1.431 172.777 174.600 -0.653 0.000 1.141 196 S CA -0.404 57.581 58.200 -0.358 0.000 1.080 196 S CB -0.187 62.877 63.200 -0.227 0.000 0.978 196 S HN 0.136 nan 8.310 nan 0.000 0.479 197 Y N 2.586 122.623 120.300 -0.440 0.000 2.350 197 Y HA 0.443 4.993 4.550 0.000 0.000 0.338 197 Y C 0.481 176.252 175.900 -0.215 0.000 0.961 197 Y CA -0.656 57.227 58.100 -0.361 0.000 1.100 197 Y CB 2.354 40.449 38.460 -0.608 0.000 1.179 197 Y HN 0.458 nan 8.280 nan 0.000 0.454 198 T N 2.775 117.394 114.554 0.110 0.000 2.879 198 T HA 0.291 4.641 4.350 0.000 0.000 0.290 198 T C -1.348 173.293 174.700 -0.099 0.000 0.993 198 T CA -0.523 61.584 62.100 0.011 0.000 0.975 198 T CB 0.989 69.828 68.868 -0.049 0.000 0.981 198 T HN 0.725 nan 8.240 nan 0.000 0.439 199 c N 3.838 122.268 118.600 -0.283 0.000 2.303 199 c HA 0.676 5.246 4.570 0.000 0.000 0.326 199 c C -0.119 173.742 174.090 -0.382 0.000 1.285 199 c CA -0.395 55.548 56.329 -0.644 0.000 1.675 199 c CB -0.313 41.746 42.510 -0.752 0.000 2.289 199 c HN 0.997 nan 8.230 nan 0.000 0.512 200 E N 3.797 123.768 120.200 -0.382 0.000 2.218 200 E HA 0.643 4.993 4.350 0.000 0.000 0.263 200 E C -0.988 175.485 176.600 -0.212 0.000 0.879 200 E CA -0.311 55.953 56.400 -0.227 0.000 0.762 200 E CB 1.700 31.306 29.700 -0.158 0.000 1.166 200 E HN 0.876 nan 8.360 nan 0.000 0.415 201 A N 3.232 125.952 122.820 -0.167 0.000 2.288 201 A HA 0.649 4.969 4.320 0.000 0.000 0.320 201 A C -0.390 177.134 177.584 -0.101 0.000 1.217 201 A CA -0.442 51.501 52.037 -0.157 0.000 0.840 201 A CB 1.077 19.972 19.000 -0.175 0.000 1.179 201 A HN 0.599 nan 8.150 nan 0.000 0.504 202 T N -0.540 113.967 114.554 -0.079 0.000 2.909 202 T HA 0.691 5.041 4.350 0.000 0.000 0.299 202 T C -0.907 173.831 174.700 0.062 0.000 1.073 202 T CA -0.478 61.612 62.100 -0.017 0.000 0.999 202 T CB 1.438 70.297 68.868 -0.014 0.000 1.098 202 T HN 0.790 nan 8.240 nan 0.000 0.477 203 H N 1.892 120.929 119.070 -0.056 0.000 3.124 203 H HA 0.147 4.703 4.556 0.000 0.000 0.328 203 H C 0.516 175.832 175.328 -0.021 0.000 1.478 203 H CA -0.607 55.417 56.048 -0.040 0.000 1.627 203 H CB 0.912 30.647 29.762 -0.045 0.000 2.050 203 H HN 0.789 nan 8.280 nan 0.000 0.641 204 K N 0.857 121.177 120.400 -0.134 0.000 2.362 204 K HA -0.122 4.198 4.320 0.000 0.000 0.202 204 K C 1.414 177.925 176.600 -0.149 0.000 1.045 204 K CA 2.062 58.281 56.287 -0.114 0.000 0.936 204 K CB -0.039 32.410 32.500 -0.085 0.000 0.747 204 K HN 0.266 nan 8.250 nan 0.000 0.467 205 T N -1.039 113.342 114.554 -0.288 0.000 3.039 205 T HA 0.053 4.404 4.350 0.000 0.000 0.250 205 T C 1.643 176.279 174.700 -0.108 0.000 1.052 205 T CA 0.821 62.791 62.100 -0.217 0.000 1.125 205 T CB -0.194 68.502 68.868 -0.287 0.000 0.908 205 T HN 0.529 nan 8.240 nan 0.000 0.473 206 S N -0.909 114.748 115.700 -0.072 0.000 2.505 206 S HA 0.307 4.777 4.470 0.000 0.000 0.216 206 S C 0.707 175.361 174.600 0.090 0.000 1.018 206 S CA 0.094 58.342 58.200 0.080 0.000 0.911 206 S CB 0.476 63.812 63.200 0.226 0.000 0.818 206 S HN 0.382 nan 8.310 nan 0.000 0.497 207 T N 1.305 115.897 114.554 0.063 0.000 2.821 207 T HA 0.592 4.942 4.350 0.000 0.000 0.306 207 T C -1.328 173.386 174.700 0.024 0.000 1.313 207 T CA -0.240 61.895 62.100 0.057 0.000 1.012 207 T CB 1.605 70.521 68.868 0.080 0.000 1.298 207 T HN 0.388 nan 8.240 nan 0.000 0.502 208 S N 2.427 118.137 115.700 0.017 0.000 2.654 208 S HA 0.708 5.178 4.470 0.000 0.000 0.283 208 S C -2.833 171.766 174.600 -0.003 0.000 1.180 208 S CA -1.425 56.777 58.200 0.002 0.000 1.021 208 S CB 0.600 63.800 63.200 0.000 0.000 1.018 208 S HN 0.625 nan 8.310 nan 0.000 0.532 209 P HA 0.134 nan 4.420 nan 0.000 0.258 209 P C -0.780 176.503 177.300 -0.028 0.000 1.172 209 P CA 0.283 63.367 63.100 -0.026 0.000 0.762 209 P CB -0.000 31.682 31.700 -0.029 0.000 0.764 210 I N 4.245 124.792 120.570 -0.039 0.000 2.355 210 I HA 0.365 4.535 4.170 0.000 0.000 0.288 210 I C -1.129 174.950 176.117 -0.063 0.000 0.999 210 I CA -0.779 60.498 61.300 -0.039 0.000 1.163 210 I CB 1.130 39.116 38.000 -0.023 0.000 1.316 210 I HN -0.057 nan 8.210 nan 0.000 0.454 211 V N 7.283 127.164 119.914 -0.056 0.000 2.487 211 V HA 0.596 4.716 4.120 0.000 0.000 0.298 211 V C -0.386 175.673 176.094 -0.059 0.000 1.028 211 V CA -0.756 61.500 62.300 -0.072 0.000 0.860 211 V CB 1.559 33.346 31.823 -0.060 0.000 0.991 211 V HN 0.565 nan 8.190 nan 0.000 0.427 212 K N 2.472 122.826 120.400 -0.077 0.000 2.324 212 K HA 0.832 5.152 4.320 0.000 0.000 0.253 212 K C -0.809 175.784 176.600 -0.012 0.000 0.932 212 K CA -0.447 55.815 56.287 -0.041 0.000 0.799 212 K CB 2.316 34.786 32.500 -0.050 0.000 1.154 212 K HN 0.738 nan 8.250 nan 0.000 0.425 213 S N 1.198 116.926 115.700 0.046 0.000 2.618 213 S HA 0.783 5.253 4.470 0.000 0.000 0.277 213 S C -1.218 173.511 174.600 0.214 0.000 1.138 213 S CA -0.907 57.339 58.200 0.077 0.000 0.844 213 S CB 1.225 64.426 63.200 0.002 0.000 1.127 213 S HN 0.521 nan 8.310 nan 0.000 0.474 214 F N -0.750 119.265 119.950 0.109 0.000 2.631 214 F HA 0.624 5.152 4.527 0.000 0.000 0.308 214 F C -1.189 174.703 175.800 0.153 0.000 1.097 214 F CA -0.855 57.212 58.000 0.111 0.000 0.952 214 F CB 1.172 40.239 39.000 0.111 0.000 1.307 214 F HN 0.431 nan 8.300 nan 0.000 0.450 215 N N 2.615 121.453 118.700 0.230 0.000 2.408 215 N HA 0.372 5.112 4.740 0.000 0.000 0.280 215 N C -0.713 174.999 175.510 0.337 0.000 1.002 215 N CA -0.869 52.276 53.050 0.159 0.000 0.907 215 N CB 1.980 40.520 38.487 0.088 0.000 1.161 215 N HN 0.745 nan 8.380 nan 0.000 0.488 216 R N 0.000 120.705 120.500 0.341 0.000 2.786 216 R HA 0.000 4.340 4.340 0.000 0.000 0.208 216 R CA 0.000 56.300 56.100 0.333 0.000 0.921 216 R CB 0.000 30.471 30.300 0.285 0.000 0.687 216 R HN 0.000 nan 8.270 nan 0.000 0.535