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 1ngx_1_B DATA FIRST_RESID 1 DATA SEQUENCE QVQLLESGAE LVKPGASVKL ScKASGYTFT SYWMHWVKQR PGRGLEWIGR DATA SEQUENCE IDPNSGGTKY NEKFKSKATL TVDKPSSTAY MQLSSLTSED SAVYYcTRRD DATA SEQUENCE SDYWGAGTTV TVSSASTKGP SVFPLAPSSK STSGGTAALG cLVKDYFPEP DATA SEQUENCE VTVSWNSGAL TSGVHTFPAV LQSSGLYSLS SVVTVPSSSL GTQTYIcNVN DATA SEQUENCE HKPSNTKVDK KIVPKS 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.987 176.000 -0.021 0.000 1.003 1 Q CA 0.000 55.788 55.803 -0.026 0.000 1.022 1 Q CB 0.000 28.729 28.738 -0.015 0.000 1.108 2 V N 3.887 123.792 119.914 -0.015 0.000 2.529 2 V HA 0.119 4.239 4.120 -0.001 0.000 0.292 2 V C -0.108 175.981 176.094 -0.009 0.000 1.028 2 V CA 0.220 62.515 62.300 -0.008 0.000 1.074 2 V CB 0.637 32.459 31.823 -0.002 0.000 0.958 2 V HN 0.197 nan 8.190 nan 0.000 0.481 3 Q N 4.652 124.453 119.800 0.001 0.000 2.257 3 Q HA 0.553 4.892 4.340 -0.001 0.000 0.255 3 Q C -0.677 175.339 176.000 0.027 0.000 0.920 3 Q CA -0.293 55.520 55.803 0.018 0.000 0.927 3 Q CB 2.381 31.134 28.738 0.025 0.000 1.229 3 Q HN 0.644 nan 8.270 nan 0.000 0.433 4 L N 4.070 125.318 121.223 0.042 0.000 2.372 4 L HA 0.424 4.763 4.340 -0.001 0.000 0.273 4 L C -0.838 176.073 176.870 0.068 0.000 0.989 4 L CA -0.493 54.372 54.840 0.042 0.000 0.841 4 L CB 1.116 43.192 42.059 0.027 0.000 1.225 4 L HN 0.471 nan 8.230 nan 0.000 0.414 5 L N 2.999 124.256 121.223 0.057 0.000 2.436 5 L HA 0.238 4.578 4.340 -0.001 0.000 0.265 5 L C 0.719 177.624 176.870 0.057 0.000 1.168 5 L CA -0.232 54.643 54.840 0.059 0.000 0.815 5 L CB 0.788 42.872 42.059 0.041 0.000 1.109 5 L HN 0.603 nan 8.230 nan 0.000 0.462 6 E N 1.227 121.461 120.200 0.057 0.000 2.502 6 E HA -0.097 4.252 4.350 -0.001 0.000 0.261 6 E C 0.743 177.365 176.600 0.037 0.000 0.974 6 E CA 0.895 57.326 56.400 0.051 0.000 0.936 6 E CB 0.356 30.074 29.700 0.029 0.000 0.926 6 E HN 0.789 nan 8.360 nan 0.000 0.459 7 S N 0.645 116.367 115.700 0.036 0.000 2.596 7 S HA -0.167 4.303 4.470 -0.001 0.000 0.260 7 S C 0.536 175.145 174.600 0.014 0.000 1.282 7 S CA 0.764 58.979 58.200 0.025 0.000 1.357 7 S CB -2.234 60.980 63.200 0.022 0.000 1.674 7 S HN 0.810 nan 8.310 nan 0.000 0.641 8 G N 0.899 109.710 108.800 0.018 0.000 2.535 8 G HA2 0.782 4.741 3.960 -0.001 0.000 0.282 8 G HA3 0.782 4.741 3.960 -0.001 0.000 0.282 8 G C -0.108 174.794 174.900 0.004 0.000 1.350 8 G CA -0.259 44.844 45.100 0.007 0.000 1.039 8 G HN 1.752 nan 8.290 nan 0.000 0.509 9 A N -0.286 122.528 122.820 -0.010 0.000 2.456 9 A HA 0.682 5.001 4.320 -0.001 0.000 0.288 9 A C -0.931 176.637 177.584 -0.027 0.000 1.042 9 A CA -0.568 51.459 52.037 -0.016 0.000 0.738 9 A CB 1.658 20.637 19.000 -0.036 0.000 1.266 9 A HN 0.441 nan 8.150 nan 0.000 0.407 10 E N 1.156 121.349 120.200 -0.011 0.000 2.314 10 E HA 0.416 4.765 4.350 -0.001 0.000 0.272 10 E C -1.558 175.038 176.600 -0.007 0.000 0.884 10 E CA -0.806 55.585 56.400 -0.016 0.000 0.753 10 E CB 2.545 32.243 29.700 -0.003 0.000 1.213 10 E HN 0.614 nan 8.360 nan 0.000 0.432 11 L N 2.268 123.484 121.223 -0.012 0.000 2.292 11 L HA 0.411 4.751 4.340 -0.001 0.000 0.284 11 L C -1.126 175.772 176.870 0.047 0.000 1.065 11 L CA -0.362 54.489 54.840 0.017 0.000 0.806 11 L CB 1.103 43.171 42.059 0.015 0.000 1.175 11 L HN 0.259 nan 8.230 nan 0.000 0.431 12 V N 3.978 123.932 119.914 0.068 0.000 2.789 12 V HA 0.506 4.625 4.120 -0.001 0.000 0.311 12 V C -0.180 175.961 176.094 0.078 0.000 1.073 12 V CA -1.092 61.244 62.300 0.060 0.000 0.921 12 V CB 1.834 33.682 31.823 0.041 0.000 1.009 12 V HN 0.627 nan 8.190 nan 0.000 0.426 13 K N 3.809 124.248 120.400 0.064 0.000 2.237 13 K HA 0.419 4.739 4.320 -0.001 0.000 0.270 13 K C -2.615 174.016 176.600 0.052 0.000 1.015 13 K CA -1.541 54.785 56.287 0.063 0.000 0.949 13 K CB 0.454 32.983 32.500 0.048 0.000 0.976 13 K HN 0.379 nan 8.250 nan 0.000 0.472 14 P HA 0.049 nan 4.420 nan 0.000 0.268 14 P C 0.425 177.742 177.300 0.028 0.000 1.205 14 P CA 0.588 63.714 63.100 0.043 0.000 0.771 14 P CB 0.799 32.523 31.700 0.041 0.000 0.858 15 G N 0.794 109.607 108.800 0.022 0.000 2.253 15 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.251 15 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.251 15 G C 0.556 175.460 174.900 0.007 0.000 0.998 15 G CA 0.229 45.336 45.100 0.012 0.000 0.621 15 G HN 0.843 nan 8.290 nan 0.000 0.524 16 A N -0.205 122.621 122.820 0.011 0.000 2.388 16 A HA 0.940 5.260 4.320 -0.001 0.000 0.280 16 A C 0.838 178.420 177.584 -0.004 0.000 1.377 16 A CA 1.033 53.072 52.037 0.003 0.000 0.863 16 A CB 0.663 19.668 19.000 0.009 0.000 1.416 16 A HN 2.054 nan 8.150 nan 0.000 0.517 17 S N -2.499 113.193 115.700 -0.013 0.000 2.627 17 S HA 0.723 5.192 4.470 -0.001 0.000 0.283 17 S C -1.070 173.511 174.600 -0.033 0.000 1.127 17 S CA -0.315 57.869 58.200 -0.028 0.000 0.863 17 S CB 1.235 64.411 63.200 -0.039 0.000 1.121 17 S HN 1.890 nan 8.310 nan 0.000 0.479 18 V N 0.376 120.257 119.914 -0.054 0.000 2.971 18 V HA 0.763 4.882 4.120 -0.001 0.000 0.309 18 V C -1.689 174.351 176.094 -0.090 0.000 1.130 18 V CA -0.689 61.575 62.300 -0.060 0.000 0.964 18 V CB 2.135 33.924 31.823 -0.056 0.000 1.029 18 V HN 1.117 nan 8.190 nan 0.000 0.427 19 K N 4.962 125.322 120.400 -0.066 0.000 2.502 19 K HA 0.641 4.960 4.320 -0.001 0.000 0.254 19 K C -1.812 174.789 176.600 0.002 0.000 0.947 19 K CA -0.628 55.623 56.287 -0.059 0.000 0.834 19 K CB 1.469 33.938 32.500 -0.051 0.000 1.112 19 K HN 0.559 nan 8.250 nan 0.000 0.427 20 L N 2.450 123.649 121.223 -0.040 0.000 2.357 20 L HA 0.437 4.776 4.340 -0.001 0.000 0.273 20 L C 0.116 177.095 176.870 0.181 0.000 1.080 20 L CA -0.034 54.840 54.840 0.056 0.000 0.803 20 L CB 1.661 43.743 42.059 0.039 0.000 1.174 20 L HN 0.718 nan 8.230 nan 0.000 0.443 21 S N 0.258 116.081 115.700 0.205 0.000 2.566 21 S HA 0.784 5.253 4.470 -0.001 0.000 0.298 21 S C -0.887 173.775 174.600 0.103 0.000 1.083 21 S CA -0.830 57.408 58.200 0.064 0.000 0.978 21 S CB 1.822 65.008 63.200 -0.023 0.000 1.073 21 S HN 0.749 nan 8.310 nan 0.000 0.491 22 c N 2.466 121.061 118.600 -0.009 0.000 2.727 22 c HA 0.634 5.203 4.570 -0.001 0.000 0.369 22 c C -0.637 173.410 174.090 -0.073 0.000 1.067 22 c CA -0.537 55.768 56.329 -0.040 0.000 1.273 22 c CB 0.188 42.606 42.510 -0.153 0.000 1.778 22 c HN 1.175 nan 8.230 nan 0.000 0.467 23 K N 4.263 124.633 120.400 -0.051 0.000 2.298 23 K HA 0.680 4.999 4.320 -0.001 0.000 0.280 23 K C 0.446 177.058 176.600 0.020 0.000 1.032 23 K CA 0.131 56.400 56.287 -0.031 0.000 0.958 23 K CB 1.169 33.659 32.500 -0.016 0.000 0.978 23 K HN 0.913 nan 8.250 nan 0.000 0.472 24 A N 2.366 125.201 122.820 0.026 0.000 2.366 24 A HA 0.120 4.439 4.320 -0.001 0.000 0.249 24 A C 1.188 178.791 177.584 0.031 0.000 1.084 24 A CA 0.304 52.383 52.037 0.069 0.000 0.794 24 A CB 0.333 19.252 19.000 -0.135 0.000 1.034 24 A HN 0.998 nan 8.150 nan 0.000 0.491 25 S N 0.630 116.383 115.700 0.089 0.000 2.399 25 S HA 0.183 4.652 4.470 -0.001 0.000 0.231 25 S C 1.497 176.189 174.600 0.152 0.000 1.022 25 S CA 1.614 59.895 58.200 0.136 0.000 0.983 25 S CB -0.437 62.873 63.200 0.182 0.000 0.803 25 S HN 2.647 nan 8.310 nan 0.000 0.480 26 G N -0.976 107.837 108.800 0.022 0.000 2.195 26 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.224 26 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.224 26 G C -0.104 174.824 174.900 0.046 0.000 0.990 26 G CA 0.040 45.148 45.100 0.013 0.000 0.639 26 G HN 0.494 nan 8.290 nan 0.000 0.514 27 Y N 2.038 122.305 120.300 -0.056 0.000 2.397 27 Y HA 0.478 5.028 4.550 -0.001 0.000 0.335 27 Y C 1.442 177.291 175.900 -0.084 0.000 1.213 27 Y CA 0.546 58.632 58.100 -0.023 0.000 1.391 27 Y CB 0.759 39.324 38.460 0.174 0.000 1.293 27 Y HN 0.028 nan 8.280 nan 0.000 0.557 28 T N 5.166 119.623 114.554 -0.162 0.000 2.761 28 T HA 0.426 4.776 4.350 -0.001 0.000 0.296 28 T C -0.899 173.555 174.700 -0.410 0.000 0.934 28 T CA 0.095 62.076 62.100 -0.198 0.000 1.091 28 T CB -0.438 68.309 68.868 -0.202 0.000 0.896 28 T HN 0.276 nan 8.240 nan 0.000 0.515 29 F N 0.265 120.240 119.950 0.041 0.000 2.645 29 F HA 0.319 4.846 4.527 -0.001 0.000 0.310 29 F C 1.503 177.331 175.800 0.046 0.000 1.102 29 F CA -1.041 57.008 58.000 0.082 0.000 0.952 29 F CB 1.519 40.624 39.000 0.174 0.000 1.326 29 F HN 0.398 nan 8.300 nan 0.000 0.456 30 T N -0.363 114.343 114.554 0.254 0.000 2.674 30 T HA -0.040 4.309 4.350 -0.001 0.000 0.265 30 T C 0.482 175.248 174.700 0.110 0.000 1.039 30 T CA 1.355 63.538 62.100 0.137 0.000 1.150 30 T CB -0.099 68.842 68.868 0.122 0.000 0.864 30 T HN 0.381 nan 8.240 nan 0.000 0.427 31 S N -0.577 115.204 115.700 0.136 0.000 2.566 31 S HA 0.593 5.062 4.470 -0.001 0.000 0.298 31 S C -1.389 173.255 174.600 0.073 0.000 1.083 31 S CA -0.648 57.553 58.200 0.001 0.000 0.978 31 S CB 1.896 65.087 63.200 -0.015 0.000 1.073 31 S HN 0.395 nan 8.310 nan 0.000 0.491 32 Y N 0.624 120.773 120.300 -0.252 0.000 2.558 32 Y HA 0.340 4.889 4.550 -0.001 0.000 0.316 32 Y C -1.554 174.236 175.900 -0.183 0.000 0.967 32 Y CA -1.240 56.754 58.100 -0.178 0.000 1.126 32 Y CB 0.049 38.453 38.460 -0.093 0.000 1.155 32 Y HN 0.754 nan 8.280 nan 0.000 0.628 33 W N 4.390 125.606 121.300 -0.140 0.000 2.505 33 W HA 0.223 4.883 4.660 -0.001 0.000 0.332 33 W C -0.077 176.273 176.519 -0.281 0.000 1.434 33 W CA 0.236 57.472 57.345 -0.181 0.000 1.320 33 W CB 0.326 29.700 29.460 -0.144 0.000 1.363 33 W HN 0.195 nan 8.180 nan 0.000 0.565 34 M N 4.634 124.225 119.600 -0.015 0.000 2.227 34 M HA 0.283 4.762 4.480 -0.001 0.000 0.335 34 M C -0.175 176.035 176.300 -0.150 0.000 1.053 34 M CA -0.501 54.720 55.300 -0.131 0.000 0.973 34 M CB 1.271 33.791 32.600 -0.133 0.000 1.623 34 M HN 0.322 nan 8.290 nan 0.000 0.434 35 H N 1.224 120.190 119.070 -0.173 0.000 2.502 35 H HA 0.335 4.891 4.556 -0.001 0.000 0.338 35 H C -1.489 173.624 175.328 -0.359 0.000 1.155 35 H CA -0.218 55.779 56.048 -0.085 0.000 1.237 35 H CB 1.461 31.233 29.762 0.016 0.000 1.534 35 H HN 0.649 nan 8.280 nan 0.000 0.523 36 W N 1.448 122.675 121.300 -0.123 0.000 2.532 36 W HA 0.447 5.106 4.660 -0.001 0.000 0.321 36 W C -0.806 175.599 176.519 -0.191 0.000 1.037 36 W CA -0.428 56.820 57.345 -0.162 0.000 1.220 36 W CB 1.433 30.776 29.460 -0.195 0.000 1.361 36 W HN 0.148 nan 8.180 nan 0.000 0.468 37 V N 3.245 123.208 119.914 0.082 0.000 2.735 37 V HA 0.474 4.593 4.120 -0.001 0.000 0.310 37 V C -0.394 175.810 176.094 0.184 0.000 1.061 37 V CA -1.596 60.754 62.300 0.082 0.000 0.913 37 V CB 1.887 33.685 31.823 -0.042 0.000 1.005 37 V HN 0.405 nan 8.190 nan 0.000 0.428 38 K N 3.124 123.575 120.400 0.086 0.000 2.221 38 K HA 0.626 4.946 4.320 -0.001 0.000 0.258 38 K C -0.928 175.681 176.600 0.015 0.000 0.944 38 K CA -0.558 55.676 56.287 -0.087 0.000 0.823 38 K CB 1.706 34.156 32.500 -0.084 0.000 1.113 38 K HN 0.794 nan 8.250 nan 0.000 0.431 39 Q N 4.101 123.858 119.800 -0.072 0.000 2.292 39 Q HA 0.330 4.670 4.340 -0.001 0.000 0.270 39 Q C -1.456 174.535 176.000 -0.014 0.000 1.024 39 Q CA -0.771 55.068 55.803 0.060 0.000 0.768 39 Q CB 1.526 30.409 28.738 0.242 0.000 1.250 39 Q HN 0.578 nan 8.270 nan 0.000 0.447 40 R N 3.760 124.278 120.500 0.031 0.000 2.711 40 R HA 0.387 4.727 4.340 -0.001 0.000 0.284 40 R C -1.870 174.462 176.300 0.053 0.000 0.968 40 R CA -1.844 54.275 56.100 0.031 0.000 0.924 40 R CB 1.111 31.439 30.300 0.045 0.000 1.162 40 R HN 0.500 nan 8.270 nan 0.000 0.465 41 P HA -0.262 nan 4.420 nan 0.000 0.211 41 P C 0.713 178.048 177.300 0.057 0.000 1.038 41 P CA 1.641 64.776 63.100 0.059 0.000 0.988 41 P CB 0.074 31.812 31.700 0.064 0.000 0.758 42 G N -1.695 107.138 108.800 0.055 0.000 3.702 42 G HA2 0.103 4.062 3.960 -0.001 0.000 0.288 42 G HA3 0.103 4.062 3.960 -0.001 0.000 0.288 42 G C 0.270 175.202 174.900 0.052 0.000 1.193 42 G CA -0.144 44.987 45.100 0.050 0.000 0.952 42 G HN 0.047 nan 8.290 nan 0.000 0.544 43 R N -0.462 120.073 120.500 0.059 0.000 2.854 43 R HA 0.562 4.902 4.340 -0.001 0.000 0.271 43 R C 0.335 176.680 176.300 0.075 0.000 0.996 43 R CA -0.656 55.484 56.100 0.066 0.000 0.961 43 R CB 1.283 31.627 30.300 0.074 0.000 1.182 43 R HN 0.124 nan 8.270 nan 0.000 0.479 44 G N 0.824 109.672 108.800 0.080 0.000 2.539 44 G HA2 0.363 4.323 3.960 -0.001 0.000 0.258 44 G HA3 0.363 4.323 3.960 -0.001 0.000 0.258 44 G C 0.038 175.009 174.900 0.118 0.000 1.202 44 G CA -0.667 44.486 45.100 0.088 0.000 0.851 44 G HN 0.348 nan 8.290 nan 0.000 0.556 45 L N 0.358 121.662 121.223 0.135 0.000 2.483 45 L HA 0.179 4.518 4.340 -0.001 0.000 0.276 45 L C 0.520 177.508 176.870 0.196 0.000 1.213 45 L CA 0.576 55.526 54.840 0.183 0.000 0.843 45 L CB 0.365 42.561 42.059 0.229 0.000 1.107 45 L HN 0.514 nan 8.230 nan 0.000 0.487 46 E N 1.550 121.877 120.200 0.211 0.000 2.234 46 E HA 0.152 4.501 4.350 -0.001 0.000 0.266 46 E C -1.551 175.181 176.600 0.220 0.000 0.877 46 E CA -0.720 55.831 56.400 0.250 0.000 0.758 46 E CB 1.972 31.862 29.700 0.317 0.000 1.170 46 E HN 0.425 nan 8.360 nan 0.000 0.415 47 W N 5.111 126.450 121.300 0.064 0.000 2.322 47 W HA 0.301 4.960 4.660 -0.001 0.000 0.307 47 W C -0.155 176.318 176.519 -0.076 0.000 1.220 47 W CA -0.193 57.153 57.345 0.002 0.000 1.210 47 W CB 0.414 29.894 29.460 0.032 0.000 1.223 47 W HN 0.643 nan 8.180 nan 0.000 0.511 48 I N 4.618 124.727 120.570 -0.769 0.000 2.512 48 I HA 0.338 4.507 4.170 -0.001 0.000 0.247 48 I C 1.438 176.886 176.117 -1.115 0.000 1.094 48 I CA 0.981 61.696 61.300 -0.975 0.000 1.427 48 I CB -0.426 37.121 38.000 -0.756 0.000 1.149 48 I HN 0.585 nan 8.210 nan 0.000 0.438 49 G N 0.689 108.622 108.800 -1.444 0.000 2.315 49 G HA2 0.439 4.398 3.960 -0.001 0.000 0.294 49 G HA3 0.439 4.398 3.960 -0.001 0.000 0.294 49 G C -1.598 172.984 174.900 -0.530 0.000 1.300 49 G CA -0.897 43.429 45.100 -1.291 0.000 0.843 49 G HN 0.250 nan 8.290 nan 0.000 0.527 50 R N -1.212 119.127 120.500 -0.269 0.000 2.808 50 R HA 0.880 5.219 4.340 -0.001 0.000 0.272 50 R C -1.403 174.963 176.300 0.110 0.000 0.995 50 R CA -1.037 55.011 56.100 -0.087 0.000 0.917 50 R CB 2.409 32.504 30.300 -0.342 0.000 1.217 50 R HN 0.884 nan 8.270 nan 0.000 0.471 51 I N 1.007 121.734 120.570 0.262 0.000 2.722 51 I HA 0.290 4.460 4.170 -0.001 0.000 0.295 51 I C -1.649 174.459 176.117 -0.015 0.000 1.161 51 I CA -0.793 60.625 61.300 0.197 0.000 1.032 51 I CB 2.558 40.623 38.000 0.108 0.000 1.244 51 I HN 0.781 nan 8.210 nan 0.000 0.421 52 D N 8.522 128.645 120.400 -0.461 0.000 2.412 52 D HA 0.385 5.025 4.640 -0.001 0.000 0.224 52 D C -2.024 174.105 176.300 -0.285 0.000 1.093 52 D CA -2.390 51.178 54.000 -0.719 0.000 0.850 52 D CB 1.975 41.926 40.800 -1.414 0.000 1.046 52 D HN 0.220 nan 8.370 nan 0.000 0.507 53 P HA -0.115 nan 4.420 nan 0.000 0.219 53 P C 0.896 178.161 177.300 -0.059 0.000 1.146 53 P CA 0.809 63.893 63.100 -0.027 0.000 0.808 53 P CB 0.371 32.096 31.700 0.043 0.000 0.779 54 N N -0.864 117.782 118.700 -0.091 0.000 2.080 54 N HA -0.097 4.642 4.740 -0.001 0.000 0.189 54 N C 1.797 177.259 175.510 -0.080 0.000 1.036 54 N CA 2.052 55.056 53.050 -0.077 0.000 0.846 54 N CB -0.845 37.602 38.487 -0.066 0.000 1.015 54 N HN 0.259 nan 8.380 nan 0.000 0.423 55 S N -1.399 114.224 115.700 -0.129 0.000 2.475 55 S HA 0.292 4.761 4.470 -0.001 0.000 0.224 55 S C 1.539 176.098 174.600 -0.068 0.000 1.042 55 S CA 0.887 59.032 58.200 -0.092 0.000 0.935 55 S CB 0.535 63.671 63.200 -0.106 0.000 0.801 55 S HN 0.444 nan 8.310 nan 0.000 0.509 56 G N 0.763 109.504 108.800 -0.100 0.000 2.179 56 G HA2 -0.052 3.908 3.960 -0.001 0.000 0.220 56 G HA3 -0.052 3.908 3.960 -0.001 0.000 0.220 56 G C 0.454 175.342 174.900 -0.020 0.000 0.990 56 G CA -0.155 44.921 45.100 -0.041 0.000 0.646 56 G HN 1.071 nan 8.290 nan 0.000 0.517 57 G N 0.284 109.052 108.800 -0.055 0.000 2.491 57 G HA2 0.603 4.562 3.960 -0.001 0.000 0.238 57 G HA3 0.603 4.562 3.960 -0.001 0.000 0.238 57 G C 0.391 175.400 174.900 0.182 0.000 1.277 57 G CA 1.425 46.573 45.100 0.080 0.000 0.851 57 G HN 1.535 nan 8.290 nan 0.000 0.573 58 T N -1.476 113.227 114.554 0.248 0.000 2.883 58 T HA 0.757 5.107 4.350 -0.001 0.000 0.296 58 T C -1.000 173.763 174.700 0.104 0.000 1.117 58 T CA -1.109 61.084 62.100 0.154 0.000 1.006 58 T CB 2.665 71.503 68.868 -0.050 0.000 1.191 58 T HN 0.479 nan 8.240 nan 0.000 0.508 59 K N 1.154 121.490 120.400 -0.107 0.000 2.565 59 K HA 0.426 4.745 4.320 -0.001 0.000 0.251 59 K C -2.170 174.320 176.600 -0.182 0.000 0.956 59 K CA -0.532 55.747 56.287 -0.013 0.000 0.809 59 K CB 1.566 34.076 32.500 0.017 0.000 1.267 59 K HN 0.816 nan 8.250 nan 0.000 0.438 60 Y N 0.724 121.039 120.300 0.026 0.000 2.528 60 Y HA 0.375 4.925 4.550 -0.001 0.000 0.335 60 Y C 0.839 176.743 175.900 0.007 0.000 1.093 60 Y CA -0.769 57.273 58.100 -0.097 0.000 1.134 60 Y CB 1.354 39.788 38.460 -0.042 0.000 1.253 60 Y HN 0.555 nan 8.280 nan 0.000 0.478 61 N N 1.182 119.932 118.700 0.083 0.000 2.470 61 N HA -0.017 4.722 4.740 -0.001 0.000 0.268 61 N C 0.921 176.606 175.510 0.293 0.000 1.136 61 N CA -0.086 53.150 53.050 0.309 0.000 0.961 61 N CB 0.827 39.521 38.487 0.346 0.000 1.067 61 N HN 0.776 nan 8.380 nan 0.000 0.468 62 E N 3.535 123.875 120.200 0.234 0.000 2.147 62 E HA -0.317 4.032 4.350 -0.001 0.000 0.199 62 E C 1.548 178.194 176.600 0.076 0.000 1.005 62 E CA 1.685 58.166 56.400 0.134 0.000 0.810 62 E CB 0.046 29.808 29.700 0.103 0.000 0.736 62 E HN 0.694 nan 8.360 nan 0.000 0.460 63 K N -1.174 119.270 120.400 0.073 0.000 2.211 63 K HA -0.139 4.180 4.320 -0.001 0.000 0.204 63 K C 0.835 177.250 176.600 -0.308 0.000 1.047 63 K CA 1.369 57.577 56.287 -0.133 0.000 0.935 63 K CB -0.163 32.209 32.500 -0.212 0.000 0.728 63 K HN 0.204 nan 8.250 nan 0.000 0.452 64 F N 0.483 120.445 119.950 0.020 0.000 2.664 64 F HA 0.232 4.758 4.527 -0.001 0.000 0.303 64 F C 1.734 177.489 175.800 -0.074 0.000 1.092 64 F CA -0.215 57.782 58.000 -0.006 0.000 1.305 64 F CB 0.285 39.292 39.000 0.012 0.000 1.054 64 F HN -0.069 nan 8.300 nan 0.000 0.565 65 K N 0.927 121.338 120.400 0.018 0.000 2.074 65 K HA -0.210 4.110 4.320 -0.001 0.000 0.209 65 K C 2.130 178.609 176.600 -0.201 0.000 1.048 65 K CA 2.011 58.190 56.287 -0.181 0.000 0.926 65 K CB -0.099 32.326 32.500 -0.124 0.000 0.713 65 K HN 0.333 nan 8.250 nan 0.000 0.444 66 S N 0.167 115.800 115.700 -0.112 0.000 2.470 66 S HA -0.044 4.425 4.470 -0.001 0.000 0.225 66 S C 1.546 176.101 174.600 -0.076 0.000 1.006 66 S CA 0.719 58.860 58.200 -0.098 0.000 0.934 66 S CB -0.003 63.152 63.200 -0.075 0.000 0.778 66 S HN 0.492 nan 8.310 nan 0.000 0.517 67 K N 0.697 121.073 120.400 -0.040 0.000 2.370 67 K HA 0.551 4.870 4.320 -0.001 0.000 0.194 67 K C 0.562 177.162 176.600 0.000 0.000 1.070 67 K CA 0.357 56.640 56.287 -0.005 0.000 0.998 67 K CB 0.281 32.803 32.500 0.036 0.000 0.911 67 K HN 0.284 nan 8.250 nan 0.000 0.533 68 A N 1.456 124.285 122.820 0.016 0.000 2.317 68 A HA 0.567 4.886 4.320 -0.001 0.000 0.327 68 A C -0.941 176.627 177.584 -0.028 0.000 1.178 68 A CA -0.528 51.506 52.037 -0.005 0.000 0.817 68 A CB 1.347 20.380 19.000 0.055 0.000 1.189 68 A HN 0.128 nan 8.150 nan 0.000 0.489 69 T N 3.077 117.615 114.554 -0.026 0.000 2.890 69 T HA 0.487 4.836 4.350 -0.001 0.000 0.295 69 T C -0.619 174.092 174.700 0.018 0.000 0.993 69 T CA -0.153 61.967 62.100 0.033 0.000 0.979 69 T CB 0.492 69.336 68.868 -0.040 0.000 0.967 69 T HN 0.474 nan 8.240 nan 0.000 0.441 70 L N 4.121 125.425 121.223 0.135 0.000 2.282 70 L HA 0.718 5.057 4.340 -0.001 0.000 0.288 70 L C 0.782 177.675 176.870 0.039 0.000 1.033 70 L CA -0.616 54.192 54.840 -0.054 0.000 0.807 70 L CB 1.316 43.261 42.059 -0.190 0.000 1.209 70 L HN 0.758 nan 8.230 nan 0.000 0.423 71 T N 0.057 114.647 114.554 0.060 0.000 2.838 71 T HA 0.742 5.091 4.350 -0.001 0.000 0.292 71 T C -0.926 173.887 174.700 0.189 0.000 1.113 71 T CA -0.852 61.313 62.100 0.108 0.000 1.008 71 T CB 2.286 71.203 68.868 0.080 0.000 1.259 71 T HN 0.314 nan 8.240 nan 0.000 0.520 72 V N 0.279 120.297 119.914 0.174 0.000 2.851 72 V HA 0.605 4.724 4.120 -0.001 0.000 0.307 72 V C -1.905 174.295 176.094 0.178 0.000 1.129 72 V CA -0.725 61.686 62.300 0.185 0.000 0.932 72 V CB 2.151 34.028 31.823 0.089 0.000 1.024 72 V HN 1.164 nan 8.190 nan 0.000 0.426 73 D N 4.442 124.979 120.400 0.227 0.000 2.485 73 D HA 0.358 4.997 4.640 -0.001 0.000 0.221 73 D C 1.071 177.425 176.300 0.090 0.000 1.112 73 D CA -0.212 53.892 54.000 0.173 0.000 0.911 73 D CB 1.070 42.030 40.800 0.267 0.000 1.019 73 D HN 0.556 nan 8.370 nan 0.000 0.516 74 K N 2.533 122.965 120.400 0.053 0.000 2.074 74 K HA -0.147 4.173 4.320 -0.001 0.000 0.209 74 K C -0.789 175.819 176.600 0.014 0.000 1.048 74 K CA 1.349 57.648 56.287 0.021 0.000 0.926 74 K CB -0.701 31.805 32.500 0.009 0.000 0.713 74 K HN 0.410 nan 8.250 nan 0.000 0.444 75 P HA -0.160 nan 4.420 nan 0.000 0.215 75 P C 1.169 178.477 177.300 0.014 0.000 1.153 75 P CA 1.605 64.713 63.100 0.014 0.000 0.853 75 P CB 0.078 31.789 31.700 0.020 0.000 0.788 76 S N -3.106 112.612 115.700 0.031 0.000 2.557 76 S HA 0.162 4.631 4.470 -0.001 0.000 0.223 76 S C 0.556 175.161 174.600 0.008 0.000 0.969 76 S CA -0.098 58.117 58.200 0.026 0.000 0.927 76 S CB -0.863 62.368 63.200 0.052 0.000 0.806 76 S HN -0.052 nan 8.310 nan 0.000 0.489 77 S N 1.228 116.928 115.700 0.000 0.000 3.550 77 S HA -0.123 4.347 4.470 -0.001 0.000 0.372 77 S C -0.122 174.459 174.600 -0.031 0.000 0.966 77 S CA 0.938 59.124 58.200 -0.024 0.000 1.229 77 S CB -2.046 61.123 63.200 -0.052 0.000 0.917 77 S HN 0.781 nan 8.310 nan 0.000 0.496 78 T N 1.532 116.066 114.554 -0.033 0.000 2.848 78 T HA 0.701 5.051 4.350 -0.001 0.000 0.285 78 T C 0.099 174.665 174.700 -0.222 0.000 0.995 78 T CA 0.022 62.030 62.100 -0.154 0.000 0.970 78 T CB 1.850 70.581 68.868 -0.228 0.000 0.976 78 T HN 0.570 nan 8.240 nan 0.000 0.441 79 A N 2.986 125.681 122.820 -0.208 0.000 2.306 79 A HA 0.828 5.147 4.320 -0.001 0.000 0.314 79 A C -1.434 176.045 177.584 -0.175 0.000 1.164 79 A CA -0.534 51.484 52.037 -0.032 0.000 0.822 79 A CB 0.464 19.582 19.000 0.198 0.000 1.130 79 A HN 0.811 nan 8.150 nan 0.000 0.496 80 Y N 0.104 120.485 120.300 0.135 0.000 2.512 80 Y HA 0.635 5.185 4.550 -0.001 0.000 0.348 80 Y C -0.038 175.652 175.900 -0.349 0.000 0.990 80 Y CA -0.632 57.450 58.100 -0.031 0.000 1.033 80 Y CB 2.426 40.858 38.460 -0.048 0.000 1.259 80 Y HN 0.696 nan 8.280 nan 0.000 0.461 81 M N 3.604 122.918 119.600 -0.477 0.000 2.151 81 M HA 0.368 4.848 4.480 -0.001 0.000 0.290 81 M C -1.636 174.414 176.300 -0.417 0.000 0.965 81 M CA -0.479 54.364 55.300 -0.761 0.000 0.930 81 M CB 1.445 33.070 32.600 -1.626 0.000 1.560 81 M HN 0.814 nan 8.290 nan 0.000 0.438 82 Q N 5.196 124.837 119.800 -0.265 0.000 2.271 82 Q HA 0.593 4.933 4.340 -0.001 0.000 0.258 82 Q C -1.980 173.915 176.000 -0.174 0.000 0.936 82 Q CA -0.613 55.080 55.803 -0.183 0.000 0.909 82 Q CB 1.404 30.067 28.738 -0.124 0.000 1.253 82 Q HN 0.832 nan 8.270 nan 0.000 0.440 83 L N 2.896 124.023 121.223 -0.160 0.000 2.305 83 L HA 0.475 4.815 4.340 -0.001 0.000 0.284 83 L C -0.441 176.390 176.870 -0.066 0.000 1.013 83 L CA -0.562 54.210 54.840 -0.112 0.000 0.819 83 L CB 1.939 43.912 42.059 -0.143 0.000 1.227 83 L HN 0.638 nan 8.230 nan 0.000 0.417 84 S N 0.313 115.987 115.700 -0.043 0.000 2.722 84 S HA 0.340 4.809 4.470 -0.001 0.000 0.292 84 S C 0.311 174.902 174.600 -0.015 0.000 1.135 84 S CA -0.653 57.528 58.200 -0.033 0.000 1.003 84 S CB 1.643 64.819 63.200 -0.040 0.000 1.067 84 S HN 0.667 nan 8.310 nan 0.000 0.546 85 S N 0.692 116.384 115.700 -0.013 0.000 3.378 85 S HA -0.151 4.319 4.470 -0.001 0.000 0.365 85 S C 0.146 174.752 174.600 0.009 0.000 0.951 85 S CA 0.058 58.256 58.200 -0.004 0.000 1.274 85 S CB -1.717 61.477 63.200 -0.010 0.000 0.915 85 S HN 0.503 nan 8.310 nan 0.000 0.513 86 L N 1.037 122.270 121.223 0.016 0.000 2.514 86 L HA 0.141 4.480 4.340 -0.001 0.000 0.280 86 L C 1.044 177.940 176.870 0.042 0.000 1.223 86 L CA 0.501 55.362 54.840 0.035 0.000 0.864 86 L CB 0.196 42.279 42.059 0.039 0.000 1.118 86 L HN 0.313 nan 8.230 nan 0.000 0.494 87 T N 0.008 114.596 114.554 0.056 0.000 2.865 87 T HA 0.138 4.488 4.350 -0.001 0.000 0.294 87 T C 0.881 175.626 174.700 0.075 0.000 1.119 87 T CA -0.631 61.502 62.100 0.054 0.000 1.007 87 T CB 1.905 70.797 68.868 0.041 0.000 1.225 87 T HN 0.549 nan 8.240 nan 0.000 0.515 88 S N 0.976 116.719 115.700 0.071 0.000 2.440 88 S HA -0.119 4.350 4.470 -0.001 0.000 0.238 88 S C 1.809 176.463 174.600 0.091 0.000 1.010 88 S CA 1.066 59.317 58.200 0.085 0.000 0.972 88 S CB -0.176 63.068 63.200 0.072 0.000 0.774 88 S HN 0.559 nan 8.310 nan 0.000 0.501 89 E N 1.376 121.625 120.200 0.082 0.000 2.338 89 E HA -0.078 4.271 4.350 -0.001 0.000 0.197 89 E C 0.902 177.582 176.600 0.132 0.000 1.007 89 E CA 0.645 57.098 56.400 0.089 0.000 0.849 89 E CB -0.267 29.472 29.700 0.065 0.000 0.774 89 E HN 0.550 nan 8.360 nan 0.000 0.506 90 D N 0.557 121.048 120.400 0.151 0.000 2.349 90 D HA 0.010 4.650 4.640 -0.001 0.000 0.215 90 D C 0.069 176.520 176.300 0.251 0.000 1.016 90 D CA 0.196 54.334 54.000 0.229 0.000 0.870 90 D CB 0.203 41.117 40.800 0.190 0.000 0.917 90 D HN -0.117 nan 8.370 nan 0.000 0.524 91 S N 0.687 116.488 115.700 0.170 0.000 2.498 91 S HA 0.459 4.928 4.470 -0.001 0.000 0.281 91 S C 0.317 174.973 174.600 0.093 0.000 1.265 91 S CA -0.256 58.033 58.200 0.149 0.000 1.071 91 S CB 1.025 64.301 63.200 0.128 0.000 0.894 91 S HN 0.365 nan 8.310 nan 0.000 0.491 92 A N 3.212 126.065 122.820 0.055 0.000 2.415 92 A HA 0.577 4.896 4.320 -0.001 0.000 0.294 92 A C -1.520 175.929 177.584 -0.225 0.000 1.019 92 A CA -0.736 51.218 52.037 -0.137 0.000 0.603 92 A CB 0.499 19.307 19.000 -0.321 0.000 1.382 92 A HN 0.519 nan 8.150 nan 0.000 0.483 93 V N 0.864 120.586 119.914 -0.321 0.000 2.394 93 V HA 0.560 4.680 4.120 -0.001 0.000 0.282 93 V C -1.156 174.604 176.094 -0.558 0.000 1.031 93 V CA -0.137 61.971 62.300 -0.320 0.000 0.881 93 V CB 0.769 32.437 31.823 -0.258 0.000 0.982 93 V HN 0.664 nan 8.190 nan 0.000 0.451 94 Y N 3.810 123.961 120.300 -0.249 0.000 2.409 94 Y HA 0.696 5.245 4.550 -0.001 0.000 0.339 94 Y C -0.535 175.190 175.900 -0.291 0.000 1.033 94 Y CA -0.719 57.299 58.100 -0.137 0.000 1.094 94 Y CB 1.741 40.241 38.460 0.067 0.000 1.210 94 Y HN 0.527 nan 8.280 nan 0.000 0.456 95 Y N 1.033 121.458 120.300 0.208 0.000 2.462 95 Y HA 0.583 5.132 4.550 -0.001 0.000 0.346 95 Y C -0.218 175.530 175.900 -0.253 0.000 0.976 95 Y CA -1.495 56.633 58.100 0.046 0.000 1.044 95 Y CB 1.576 40.133 38.460 0.162 0.000 1.230 95 Y HN 0.740 nan 8.280 nan 0.000 0.455 96 c N -0.003 118.412 118.600 -0.307 0.000 2.435 96 c HA 0.944 5.513 4.570 -0.001 0.000 0.333 96 c C 0.235 174.035 174.090 -0.483 0.000 1.202 96 c CA -0.674 55.167 56.329 -0.814 0.000 1.830 96 c CB 0.541 42.297 42.510 -1.257 0.000 2.326 96 c HN 0.957 nan 8.230 nan 0.000 0.507 97 T N 0.598 114.839 114.554 -0.521 0.000 2.940 97 T HA 0.778 5.128 4.350 -0.001 0.000 0.288 97 T C -0.670 173.869 174.700 -0.268 0.000 1.033 97 T CA -0.680 61.196 62.100 -0.373 0.000 1.033 97 T CB 1.092 69.667 68.868 -0.488 0.000 1.079 97 T HN 0.930 nan 8.240 nan 0.000 0.496 98 R N 0.567 120.948 120.500 -0.197 0.000 2.628 98 R HA 0.409 4.749 4.340 -0.001 0.000 0.288 98 R C 1.415 177.539 176.300 -0.293 0.000 0.980 98 R CA -1.072 54.849 56.100 -0.298 0.000 0.891 98 R CB 2.099 32.323 30.300 -0.126 0.000 1.188 98 R HN 0.889 nan 8.270 nan 0.000 0.450 99 R N 0.353 120.552 120.500 -0.502 0.000 2.189 99 R HA -0.089 4.251 4.340 -0.001 0.000 0.223 99 R C -0.141 176.000 176.300 -0.266 0.000 1.092 99 R CA 1.625 57.505 56.100 -0.368 0.000 0.989 99 R CB -0.169 29.839 30.300 -0.486 0.000 0.876 99 R HN 0.511 nan 8.270 nan 0.000 0.457 100 D N 0.360 120.632 120.400 -0.214 0.000 2.895 100 D HA 0.143 4.782 4.640 -0.001 0.000 0.258 100 D C -0.770 175.496 176.300 -0.057 0.000 1.311 100 D CA -0.524 53.415 54.000 -0.102 0.000 0.843 100 D CB 0.730 41.507 40.800 -0.038 0.000 1.055 100 D HN 0.106 nan 8.370 nan 0.000 0.486 101 S N 0.439 116.117 115.700 -0.037 0.000 2.592 101 S HA 0.163 4.632 4.470 -0.001 0.000 0.275 101 S C -0.023 174.596 174.600 0.032 0.000 1.169 101 S CA -0.678 57.536 58.200 0.024 0.000 0.958 101 S CB 1.123 64.358 63.200 0.058 0.000 1.095 101 S HN 0.154 nan 8.310 nan 0.000 0.471 102 D N 2.588 122.995 120.400 0.013 0.000 2.347 102 D HA -0.025 4.614 4.640 -0.001 0.000 0.215 102 D C -0.033 176.151 176.300 -0.193 0.000 0.976 102 D CA 0.634 54.570 54.000 -0.108 0.000 0.884 102 D CB -0.105 40.573 40.800 -0.203 0.000 0.915 102 D HN 0.527 nan 8.370 nan 0.000 0.526 103 Y N -0.362 119.934 120.300 -0.007 0.000 2.387 103 Y HA 0.306 4.855 4.550 -0.001 0.000 0.336 103 Y C 0.462 176.441 175.900 0.133 0.000 1.067 103 Y CA -1.342 56.747 58.100 -0.019 0.000 1.114 103 Y CB 0.790 39.236 38.460 -0.023 0.000 1.208 103 Y HN -0.185 nan 8.280 nan 0.000 0.458 104 W N 1.400 122.723 121.300 0.037 0.000 2.049 104 W HA 0.386 5.046 4.660 -0.001 0.000 0.356 104 W C 0.805 177.356 176.519 0.053 0.000 1.323 104 W CA -1.136 56.197 57.345 -0.020 0.000 1.336 104 W CB 0.123 29.504 29.460 -0.132 0.000 1.176 104 W HN 0.665 nan 8.180 nan 0.000 0.623 105 G N 0.651 109.610 108.800 0.265 0.000 2.690 105 G HA2 0.352 4.311 3.960 -0.001 0.000 0.239 105 G HA3 0.352 4.311 3.960 -0.001 0.000 0.239 105 G C 0.720 175.786 174.900 0.276 0.000 1.233 105 G CA 0.063 45.267 45.100 0.174 0.000 0.847 105 G HN 0.690 nan 8.290 nan 0.000 0.588 106 A N 0.472 123.395 122.820 0.172 0.000 3.069 106 A HA 0.360 4.679 4.320 -0.001 0.000 0.201 106 A C 1.342 179.096 177.584 0.283 0.000 0.834 106 A CA 2.000 54.140 52.037 0.171 0.000 1.140 106 A CB -0.910 18.140 19.000 0.084 0.000 0.712 106 A HN 2.324 nan 8.150 nan 0.000 0.519 107 G N -2.426 106.438 108.800 0.106 0.000 2.455 107 G HA2 0.542 4.501 3.960 -0.001 0.000 0.298 107 G HA3 0.542 4.501 3.960 -0.001 0.000 0.298 107 G C -0.675 174.173 174.900 -0.088 0.000 1.349 107 G CA 0.386 45.417 45.100 -0.116 0.000 1.220 107 G HN 1.350 nan 8.290 nan 0.000 0.598 108 T N -0.537 113.956 114.554 -0.101 0.000 2.770 108 T HA 0.711 5.060 4.350 -0.001 0.000 0.283 108 T C -0.074 174.665 174.700 0.064 0.000 0.988 108 T CA -0.602 61.510 62.100 0.021 0.000 0.957 108 T CB 1.711 70.635 68.868 0.093 0.000 0.930 108 T HN 0.353 nan 8.240 nan 0.000 0.443 109 T N 3.419 118.002 114.554 0.048 0.000 2.795 109 T HA 0.560 4.909 4.350 -0.001 0.000 0.282 109 T C -0.164 174.596 174.700 0.099 0.000 0.980 109 T CA -0.602 61.538 62.100 0.066 0.000 1.012 109 T CB 1.283 70.155 68.868 0.007 0.000 0.936 109 T HN 0.635 nan 8.240 nan 0.000 0.457 110 V N 3.504 123.521 119.914 0.172 0.000 2.459 110 V HA 0.510 4.629 4.120 -0.001 0.000 0.295 110 V C 0.164 176.330 176.094 0.121 0.000 1.029 110 V CA -0.643 61.749 62.300 0.152 0.000 0.874 110 V CB 1.933 33.892 31.823 0.227 0.000 0.985 110 V HN 0.969 nan 8.190 nan 0.000 0.438 111 T N 4.302 118.904 114.554 0.079 0.000 2.815 111 T HA 0.465 4.814 4.350 -0.001 0.000 0.289 111 T C -0.433 174.336 174.700 0.115 0.000 1.000 111 T CA -0.311 61.840 62.100 0.084 0.000 0.958 111 T CB 1.401 70.274 68.868 0.008 0.000 0.944 111 T HN 0.328 nan 8.240 nan 0.000 0.442 112 V N 3.614 123.613 119.914 0.141 0.000 2.318 112 V HA 0.745 4.864 4.120 -0.001 0.000 0.271 112 V C 0.129 176.324 176.094 0.169 0.000 1.030 112 V CA -0.303 62.078 62.300 0.135 0.000 0.844 112 V CB 0.939 32.830 31.823 0.114 0.000 1.015 112 V HN 0.908 nan 8.190 nan 0.000 0.460 113 S N 2.843 118.657 115.700 0.191 0.000 2.552 113 S HA 0.389 4.859 4.470 -0.001 0.000 0.272 113 S C 0.639 175.335 174.600 0.160 0.000 1.150 113 S CA 0.140 58.463 58.200 0.205 0.000 0.849 113 S CB 2.150 65.587 63.200 0.395 0.000 1.113 113 S HN 0.834 nan 8.310 nan 0.000 0.458 114 S N 1.779 117.528 115.700 0.083 0.000 2.535 114 S HA 0.458 4.927 4.470 -0.001 0.000 0.214 114 S C 0.844 175.463 174.600 0.032 0.000 0.980 114 S CA 0.254 58.487 58.200 0.055 0.000 0.907 114 S CB -0.151 63.063 63.200 0.023 0.000 0.790 114 S HN 1.186 nan 8.310 nan 0.000 0.510 115 A N 1.956 124.759 122.820 -0.029 0.000 2.477 115 A HA 0.547 4.866 4.320 -0.001 0.000 0.246 115 A C 0.559 178.178 177.584 0.057 0.000 1.078 115 A CA -0.285 51.658 52.037 -0.158 0.000 0.770 115 A CB 0.050 18.639 19.000 -0.685 0.000 1.011 115 A HN 0.358 nan 8.150 nan 0.000 0.494 116 S N 0.829 116.563 115.700 0.057 0.000 2.585 116 S HA 0.298 4.768 4.470 -0.001 0.000 0.273 116 S C 0.667 175.434 174.600 0.277 0.000 1.339 116 S CA -0.246 58.042 58.200 0.147 0.000 1.028 116 S CB 0.537 63.790 63.200 0.088 0.000 0.906 116 S HN 0.777 nan 8.310 nan 0.000 0.528 117 T N 3.274 117.989 114.554 0.268 0.000 2.916 117 T HA 0.221 4.570 4.350 -0.001 0.000 0.303 117 T C 0.075 174.936 174.700 0.270 0.000 1.025 117 T CA 0.174 62.458 62.100 0.307 0.000 1.142 117 T CB 0.117 69.096 68.868 0.185 0.000 0.947 117 T HN 0.450 nan 8.240 nan 0.000 0.544 118 K N 1.844 122.449 120.400 0.341 0.000 2.535 118 K HA 0.522 4.841 4.320 -0.001 0.000 0.250 118 K C 0.108 176.866 176.600 0.264 0.000 0.948 118 K CA -0.696 55.741 56.287 0.251 0.000 0.796 118 K CB 1.424 34.044 32.500 0.200 0.000 1.216 118 K HN 0.752 nan 8.250 nan 0.000 0.432 119 G N 3.989 112.912 108.800 0.205 0.000 2.527 119 G HA2 0.306 4.265 3.960 -0.001 0.000 0.248 119 G HA3 0.306 4.265 3.960 -0.001 0.000 0.248 119 G C -2.373 172.559 174.900 0.054 0.000 1.231 119 G CA -0.889 44.310 45.100 0.164 0.000 0.838 119 G HN 0.453 nan 8.290 nan 0.000 0.570 120 P HA 0.322 nan 4.420 nan 0.000 0.278 120 P C -0.616 176.636 177.300 -0.080 0.000 1.266 120 P CA -0.486 62.604 63.100 -0.017 0.000 0.807 120 P CB 1.677 33.324 31.700 -0.088 0.000 1.094 121 S N -0.255 115.363 115.700 -0.137 0.000 2.454 121 S HA 0.427 4.896 4.470 -0.001 0.000 0.306 121 S C -0.298 173.929 174.600 -0.623 0.000 1.100 121 S CA -0.597 57.384 58.200 -0.365 0.000 1.087 121 S CB 0.943 63.938 63.200 -0.342 0.000 1.019 121 S HN 0.180 nan 8.310 nan 0.000 0.480 122 V N 4.424 123.942 119.914 -0.659 0.000 2.398 122 V HA 0.579 4.698 4.120 -0.001 0.000 0.286 122 V C -1.102 174.612 176.094 -0.634 0.000 1.026 122 V CA -0.516 61.473 62.300 -0.517 0.000 0.868 122 V CB 0.637 32.309 31.823 -0.253 0.000 0.982 122 V HN 0.730 nan 8.190 nan 0.000 0.443 123 F N 5.563 125.536 119.950 0.039 0.000 2.546 123 F HA 0.662 5.188 4.527 -0.001 0.000 0.320 123 F C -2.208 173.628 175.800 0.061 0.000 1.076 123 F CA -2.862 55.165 58.000 0.045 0.000 0.928 123 F CB 2.004 41.032 39.000 0.045 0.000 1.189 123 F HN 0.278 nan 8.300 nan 0.000 0.465 124 P HA 0.292 nan 4.420 nan 0.000 0.278 124 P C -1.012 176.396 177.300 0.180 0.000 1.238 124 P CA -0.207 63.009 63.100 0.194 0.000 0.794 124 P CB 1.562 33.359 31.700 0.161 0.000 0.955 125 L N 2.125 123.454 121.223 0.176 0.000 2.356 125 L HA 0.469 4.808 4.340 -0.001 0.000 0.264 125 L C 0.636 177.576 176.870 0.116 0.000 1.029 125 L CA -0.772 54.150 54.840 0.137 0.000 0.897 125 L CB 0.984 43.133 42.059 0.149 0.000 1.256 125 L HN 0.380 nan 8.230 nan 0.000 0.444 126 A N 4.282 127.157 122.820 0.093 0.000 2.354 126 A HA 0.685 5.004 4.320 -0.001 0.000 0.269 126 A C -2.275 175.337 177.584 0.047 0.000 1.109 126 A CA -1.195 50.888 52.037 0.077 0.000 0.800 126 A CB -0.019 19.026 19.000 0.075 0.000 1.045 126 A HN 0.379 nan 8.150 nan 0.000 0.489 127 P HA 0.082 nan 4.420 nan 0.000 0.267 127 P C -0.166 177.146 177.300 0.019 0.000 1.200 127 P CA 0.102 63.210 63.100 0.013 0.000 0.772 127 P CB 0.377 32.081 31.700 0.008 0.000 0.855 128 S N 1.357 117.063 115.700 0.010 0.000 3.106 128 S HA 0.075 4.544 4.470 -0.001 0.000 0.363 128 S C 0.560 175.170 174.600 0.016 0.000 1.191 128 S CA 0.054 58.261 58.200 0.011 0.000 1.191 128 S CB -1.001 62.202 63.200 0.006 0.000 0.884 128 S HN 0.528 nan 8.310 nan 0.000 0.526 129 S N 3.224 118.935 115.700 0.018 0.000 2.554 129 S HA 0.543 5.013 4.470 -0.001 0.000 0.278 129 S C 0.620 175.229 174.600 0.015 0.000 1.242 129 S CA -0.955 57.257 58.200 0.020 0.000 1.051 129 S CB 1.115 64.329 63.200 0.023 0.000 0.986 129 S HN 0.752 nan 8.310 nan 0.000 0.502 130 K N 0.439 120.848 120.400 0.015 0.000 3.443 130 K HA -0.169 4.150 4.320 -0.001 0.000 0.323 130 K C 0.198 176.804 176.600 0.010 0.000 0.757 130 K CA 1.851 58.145 56.287 0.012 0.000 1.417 130 K CB -1.900 30.607 32.500 0.011 0.000 1.338 130 K HN 0.638 nan 8.250 nan 0.000 0.459 131 S N 0.911 116.617 115.700 0.009 0.000 2.384 131 S HA 0.117 4.587 4.470 -0.001 0.000 0.227 131 S C -0.417 174.187 174.600 0.007 0.000 1.257 131 S CA -0.274 57.931 58.200 0.007 0.000 1.249 131 S CB 1.418 64.621 63.200 0.006 0.000 1.018 131 S HN 0.327 nan 8.310 nan 0.000 0.478 132 T N 1.574 116.133 114.554 0.009 0.000 2.897 132 T HA 0.442 4.792 4.350 -0.001 0.000 0.294 132 T C 0.669 175.373 174.700 0.006 0.000 1.004 132 T CA -0.039 62.066 62.100 0.008 0.000 1.106 132 T CB 0.638 69.513 68.868 0.012 0.000 0.949 132 T HN 0.282 nan 8.240 nan 0.000 0.520 133 S N 2.326 118.028 115.700 0.003 0.000 2.598 133 S HA 0.531 5.000 4.470 -0.001 0.000 0.267 133 S C 1.493 176.095 174.600 0.003 0.000 1.189 133 S CA -0.224 57.977 58.200 0.002 0.000 1.010 133 S CB 0.579 63.779 63.200 -0.001 0.000 1.084 133 S HN 0.932 nan 8.310 nan 0.000 0.541 134 G N -1.119 107.683 108.800 0.002 0.000 2.833 134 G HA2 0.383 4.342 3.960 -0.001 0.000 0.214 134 G HA3 0.383 4.342 3.960 -0.001 0.000 0.214 134 G C 0.807 175.708 174.900 0.002 0.000 1.075 134 G CA 0.394 45.496 45.100 0.004 0.000 0.799 134 G HN 0.693 nan 8.290 nan 0.000 0.541 135 G N 0.785 109.584 108.800 -0.001 0.000 2.586 135 G HA2 0.340 4.300 3.960 -0.001 0.000 0.199 135 G HA3 0.340 4.300 3.960 -0.001 0.000 0.199 135 G C 0.640 175.535 174.900 -0.008 0.000 1.614 135 G CA 1.301 46.399 45.100 -0.003 0.000 0.921 135 G HN 0.657 nan 8.290 nan 0.000 0.428 136 T N -1.897 112.649 114.554 -0.013 0.000 2.823 136 T HA 0.748 5.097 4.350 -0.001 0.000 0.279 136 T C -0.360 174.322 174.700 -0.031 0.000 0.998 136 T CA -0.082 62.003 62.100 -0.025 0.000 0.994 136 T CB 1.971 70.823 68.868 -0.026 0.000 0.960 136 T HN 0.745 nan 8.240 nan 0.000 0.448 137 A N 1.739 124.528 122.820 -0.051 0.000 2.313 137 A HA 1.014 5.333 4.320 -0.001 0.000 0.323 137 A C -0.224 177.302 177.584 -0.097 0.000 1.133 137 A CA -0.910 51.092 52.037 -0.058 0.000 0.847 137 A CB 1.179 20.148 19.000 -0.052 0.000 1.308 137 A HN 1.597 nan 8.150 nan 0.000 0.475 138 A N -0.040 122.728 122.820 -0.087 0.000 2.414 138 A HA 0.789 5.109 4.320 -0.001 0.000 0.306 138 A C -0.902 176.619 177.584 -0.104 0.000 1.054 138 A CA -0.399 51.572 52.037 -0.109 0.000 0.724 138 A CB 0.947 19.919 19.000 -0.047 0.000 1.267 138 A HN 2.042 nan 8.150 nan 0.000 0.418 139 L N -0.911 120.217 121.223 -0.159 0.000 2.502 139 L HA 1.103 5.442 4.340 -0.001 0.000 0.253 139 L C 0.063 176.904 176.870 -0.047 0.000 1.070 139 L CA 0.011 54.800 54.840 -0.086 0.000 0.871 139 L CB 1.294 43.282 42.059 -0.118 0.000 1.487 139 L HN 1.596 nan 8.230 nan 0.000 0.408 140 G N -1.572 107.332 108.800 0.173 0.000 2.427 140 G HA2 0.545 4.504 3.960 -0.001 0.000 0.306 140 G HA3 0.545 4.504 3.960 -0.001 0.000 0.306 140 G C -2.059 173.123 174.900 0.471 0.000 1.280 140 G CA -0.201 45.151 45.100 0.419 0.000 0.837 140 G HN 0.832 nan 8.290 nan 0.000 0.482 141 c N -0.496 118.354 118.600 0.418 0.000 2.609 141 c HA 0.707 5.276 4.570 -0.001 0.000 0.313 141 c C -0.599 173.608 174.090 0.195 0.000 1.175 141 c CA -0.566 55.897 56.329 0.223 0.000 1.434 141 c CB 0.753 43.291 42.510 0.047 0.000 2.005 141 c HN 0.825 nan 8.230 nan 0.000 0.471 142 L N 4.417 125.748 121.223 0.180 0.000 2.265 142 L HA 0.699 5.038 4.340 -0.001 0.000 0.289 142 L C -0.608 176.343 176.870 0.134 0.000 1.033 142 L CA 0.167 55.121 54.840 0.192 0.000 0.814 142 L CB 1.106 43.313 42.059 0.248 0.000 1.203 142 L HN 0.520 nan 8.230 nan 0.000 0.423 143 V N 5.856 125.845 119.914 0.125 0.000 2.304 143 V HA 0.414 4.533 4.120 -0.001 0.000 0.269 143 V C 0.166 176.384 176.094 0.207 0.000 1.036 143 V CA -0.596 61.748 62.300 0.075 0.000 0.840 143 V CB 0.609 32.443 31.823 0.019 0.000 1.036 143 V HN 0.759 nan 8.190 nan 0.000 0.466 144 K N 2.944 123.441 120.400 0.161 0.000 2.156 144 K HA 0.429 4.748 4.320 -0.001 0.000 0.254 144 K C -0.665 176.049 176.600 0.191 0.000 0.950 144 K CA -0.550 55.865 56.287 0.214 0.000 0.849 144 K CB 1.015 33.683 32.500 0.279 0.000 1.100 144 K HN 0.637 nan 8.250 nan 0.000 0.434 145 D N 2.184 122.663 120.400 0.132 0.000 2.956 145 D HA -0.223 4.417 4.640 -0.001 0.000 0.240 145 D C -1.282 175.094 176.300 0.127 0.000 1.141 145 D CA 1.263 55.311 54.000 0.079 0.000 0.820 145 D CB -1.324 39.531 40.800 0.091 0.000 0.988 145 D HN 0.505 nan 8.370 nan 0.000 0.417 146 Y N -1.304 119.030 120.300 0.058 0.000 2.605 146 Y HA 0.824 5.373 4.550 -0.001 0.000 0.343 146 Y C -1.189 174.853 175.900 0.238 0.000 1.036 146 Y CA -1.801 56.289 58.100 -0.016 0.000 1.065 146 Y CB 1.644 39.875 38.460 -0.382 0.000 1.288 146 Y HN -0.009 nan 8.280 nan 0.000 0.481 147 F N 3.178 123.288 119.950 0.268 0.000 2.654 147 F HA 0.645 5.171 4.527 -0.001 0.000 0.314 147 F C -3.060 173.000 175.800 0.433 0.000 1.116 147 F CA -1.916 56.286 58.000 0.337 0.000 1.017 147 F CB 2.363 41.481 39.000 0.197 0.000 1.285 147 F HN 0.469 nan 8.300 nan 0.000 0.448 148 P HA 0.256 nan 4.420 nan 0.000 0.310 148 P C -0.917 176.320 177.300 -0.104 0.000 1.309 148 P CA -0.241 62.290 63.100 -0.949 0.000 0.769 148 P CB 1.266 32.369 31.700 -0.995 0.000 1.327 149 E N 0.072 120.107 120.200 -0.275 0.000 2.392 149 E HA 0.253 4.603 4.350 -0.001 0.000 0.256 149 E C -1.804 174.759 176.600 -0.062 0.000 1.145 149 E CA -1.009 55.318 56.400 -0.122 0.000 0.929 149 E CB -0.065 29.427 29.700 -0.347 0.000 0.998 149 E HN 0.434 nan 8.360 nan 0.000 0.442 150 P HA 0.373 nan 4.420 nan 0.000 0.288 150 P C -1.037 176.261 177.300 -0.004 0.000 1.300 150 P CA -0.625 62.471 63.100 -0.007 0.000 0.910 150 P CB 1.607 33.285 31.700 -0.037 0.000 1.256 151 V N 0.373 120.230 119.914 -0.094 0.000 2.656 151 V HA 0.517 4.637 4.120 -0.001 0.000 0.307 151 V C 0.223 176.251 176.094 -0.110 0.000 1.051 151 V CA -0.292 61.883 62.300 -0.208 0.000 0.893 151 V CB 2.072 33.553 31.823 -0.569 0.000 0.999 151 V HN 0.865 nan 8.190 nan 0.000 0.426 152 T N 1.737 116.232 114.554 -0.099 0.000 2.912 152 T HA 0.872 5.221 4.350 -0.001 0.000 0.288 152 T C -0.934 173.714 174.700 -0.087 0.000 1.030 152 T CA -0.754 61.305 62.100 -0.067 0.000 1.020 152 T CB 1.884 70.718 68.868 -0.056 0.000 1.056 152 T HN 0.386 nan 8.240 nan 0.000 0.480 153 V N 1.379 121.253 119.914 -0.067 0.000 2.686 153 V HA 0.770 4.889 4.120 -0.001 0.000 0.306 153 V C -0.232 175.804 176.094 -0.096 0.000 1.065 153 V CA -0.760 61.470 62.300 -0.118 0.000 0.894 153 V CB 1.842 33.610 31.823 -0.093 0.000 1.004 153 V HN 1.158 nan 8.190 nan 0.000 0.424 154 S N 2.739 118.329 115.700 -0.183 0.000 2.632 154 S HA 0.827 5.296 4.470 -0.001 0.000 0.289 154 S C -2.174 172.279 174.600 -0.246 0.000 1.115 154 S CA -0.461 57.687 58.200 -0.088 0.000 0.889 154 S CB 1.514 64.685 63.200 -0.048 0.000 1.116 154 S HN 0.560 nan 8.310 nan 0.000 0.486 155 W N 1.884 123.192 121.300 0.013 0.000 2.656 155 W HA 0.523 5.183 4.660 -0.001 0.000 0.327 155 W C 0.377 176.918 176.519 0.038 0.000 1.041 155 W CA -0.348 57.019 57.345 0.037 0.000 1.229 155 W CB 0.533 30.022 29.460 0.050 0.000 1.397 155 W HN 0.948 nan 8.180 nan 0.000 0.479 156 N N 2.521 121.355 118.700 0.224 0.000 2.727 156 N HA -0.269 4.470 4.740 -0.001 0.000 0.249 156 N C 0.164 175.718 175.510 0.072 0.000 1.048 156 N CA 0.812 53.943 53.050 0.136 0.000 0.714 156 N CB -0.834 37.749 38.487 0.159 0.000 0.959 156 N HN 0.531 nan 8.380 nan 0.000 0.544 157 S N -2.259 113.461 115.700 0.032 0.000 3.521 157 S HA -0.216 4.253 4.470 -0.001 0.000 0.328 157 S C 1.371 175.986 174.600 0.024 0.000 1.165 157 S CA 1.704 59.909 58.200 0.009 0.000 0.941 157 S CB -1.492 61.708 63.200 0.001 0.000 0.951 157 S HN 1.239 nan 8.310 nan 0.000 0.539 158 G N -0.718 108.113 108.800 0.053 0.000 2.195 158 G HA2 -0.100 3.859 3.960 -0.001 0.000 0.224 158 G HA3 -0.100 3.859 3.960 -0.001 0.000 0.224 158 G C 0.827 175.762 174.900 0.058 0.000 0.990 158 G CA 0.846 45.978 45.100 0.053 0.000 0.639 158 G HN 1.603 nan 8.290 nan 0.000 0.514 159 A N -0.791 122.068 122.820 0.065 0.000 2.014 159 A HA 0.556 4.876 4.320 -0.001 0.000 0.218 159 A C 1.199 178.826 177.584 0.072 0.000 1.163 159 A CA 1.693 53.763 52.037 0.056 0.000 0.652 159 A CB 0.030 19.058 19.000 0.046 0.000 0.808 159 A HN 1.294 nan 8.150 nan 0.000 0.449 160 L N 0.880 122.174 121.223 0.118 0.000 2.276 160 L HA 0.482 4.821 4.340 -0.001 0.000 0.286 160 L C 0.884 177.811 176.870 0.096 0.000 1.024 160 L CA 0.893 55.806 54.840 0.121 0.000 0.826 160 L CB 1.375 43.557 42.059 0.205 0.000 1.211 160 L HN 0.277 nan 8.230 nan 0.000 0.422 161 T N -1.290 113.282 114.554 0.029 0.000 2.980 161 T HA 0.144 4.493 4.350 -0.001 0.000 0.252 161 T C 0.635 175.293 174.700 -0.070 0.000 0.962 161 T CA 0.464 62.561 62.100 -0.005 0.000 0.932 161 T CB -0.236 68.632 68.868 -0.001 0.000 1.188 161 T HN 0.591 nan 8.240 nan 0.000 0.500 162 S N 1.193 116.853 115.700 -0.067 0.000 2.516 162 S HA 0.480 4.949 4.470 -0.001 0.000 0.282 162 S C 1.580 176.082 174.600 -0.163 0.000 1.286 162 S CA 0.262 58.404 58.200 -0.097 0.000 1.066 162 S CB 0.095 63.259 63.200 -0.060 0.000 0.884 162 S HN 1.614 nan 8.310 nan 0.000 0.491 163 G N 1.299 109.968 108.800 -0.218 0.000 2.184 163 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.264 163 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.264 163 G C 0.129 174.758 174.900 -0.452 0.000 0.975 163 G CA 0.056 44.980 45.100 -0.293 0.000 0.642 163 G HN 1.600 nan 8.290 nan 0.000 0.536 164 V N 1.835 121.484 119.914 -0.441 0.000 2.583 164 V HA 0.662 4.782 4.120 -0.001 0.000 0.287 164 V C -0.212 175.562 176.094 -0.533 0.000 1.051 164 V CA -0.683 61.373 62.300 -0.407 0.000 1.010 164 V CB 1.058 32.768 31.823 -0.189 0.000 0.988 164 V HN 0.339 nan 8.190 nan 0.000 0.478 165 H N 3.806 122.786 119.070 -0.150 0.000 3.078 165 H HA 0.365 4.920 4.556 -0.001 0.000 0.319 165 H C -0.602 174.531 175.328 -0.325 0.000 0.995 165 H CA -0.437 55.432 56.048 -0.298 0.000 1.417 165 H CB 1.702 31.213 29.762 -0.418 0.000 1.598 165 H HN 0.636 nan 8.280 nan 0.000 0.515 166 T N 5.051 119.526 114.554 -0.132 0.000 2.753 166 T HA 0.288 4.637 4.350 -0.001 0.000 0.297 166 T C 0.409 175.034 174.700 -0.125 0.000 0.981 166 T CA -0.456 61.632 62.100 -0.020 0.000 0.956 166 T CB 0.007 68.917 68.868 0.071 0.000 0.936 166 T HN 0.155 nan 8.240 nan 0.000 0.463 167 F N 3.673 123.703 119.950 0.133 0.000 2.410 167 F HA 0.377 4.903 4.527 -0.001 0.000 0.334 167 F C -1.613 174.247 175.800 0.100 0.000 1.134 167 F CA -2.241 55.822 58.000 0.105 0.000 1.227 167 F CB -0.056 39.002 39.000 0.097 0.000 1.194 167 F HN 0.336 nan 8.300 nan 0.000 0.571 168 P HA 0.192 nan 4.420 nan 0.000 0.271 168 P C -0.944 176.490 177.300 0.222 0.000 1.218 168 P CA -0.299 62.920 63.100 0.198 0.000 0.780 168 P CB 0.538 32.338 31.700 0.166 0.000 0.901 169 A N 2.499 125.438 122.820 0.199 0.000 2.406 169 A HA 0.369 4.689 4.320 -0.001 0.000 0.243 169 A C -0.222 177.512 177.584 0.249 0.000 1.082 169 A CA -0.039 52.143 52.037 0.243 0.000 0.786 169 A CB 0.082 19.220 19.000 0.229 0.000 1.029 169 A HN 0.382 nan 8.150 nan 0.000 0.495 170 V N 2.077 122.134 119.914 0.239 0.000 2.604 170 V HA 0.346 4.465 4.120 -0.001 0.000 0.305 170 V C -0.484 175.675 176.094 0.109 0.000 1.043 170 V CA -0.588 61.809 62.300 0.162 0.000 0.888 170 V CB 1.505 33.377 31.823 0.080 0.000 0.995 170 V HN 0.809 nan 8.190 nan 0.000 0.429 171 L N 5.211 126.430 121.223 -0.007 0.000 2.278 171 L HA 0.444 4.783 4.340 -0.001 0.000 0.287 171 L C 0.247 176.992 176.870 -0.209 0.000 1.072 171 L CA 0.552 55.191 54.840 -0.336 0.000 0.819 171 L CB 0.878 42.728 42.059 -0.348 0.000 1.176 171 L HN 0.716 nan 8.230 nan 0.000 0.435 172 Q N 1.911 121.574 119.800 -0.230 0.000 2.317 172 Q HA 0.197 4.537 4.340 -0.001 0.000 0.229 172 Q C 1.280 177.197 176.000 -0.138 0.000 0.984 172 Q CA 0.344 56.064 55.803 -0.139 0.000 0.911 172 Q CB 0.992 29.664 28.738 -0.111 0.000 1.217 172 Q HN 0.839 nan 8.270 nan 0.000 0.501 173 S N -0.613 115.031 115.700 -0.093 0.000 2.469 173 S HA -0.176 4.294 4.470 -0.001 0.000 0.238 173 S C 1.724 176.268 174.600 -0.094 0.000 0.998 173 S CA 1.280 59.431 58.200 -0.083 0.000 0.957 173 S CB -0.318 62.847 63.200 -0.057 0.000 0.764 173 S HN 0.663 nan 8.310 nan 0.000 0.514 174 S N 0.601 116.240 115.700 -0.101 0.000 2.481 174 S HA 0.361 4.830 4.470 -0.001 0.000 0.231 174 S C 1.740 176.252 174.600 -0.147 0.000 0.996 174 S CA 0.660 58.799 58.200 -0.102 0.000 0.942 174 S CB -0.764 62.388 63.200 -0.081 0.000 0.768 174 S HN 1.504 nan 8.310 nan 0.000 0.520 175 G N 0.373 109.057 108.800 -0.193 0.000 2.176 175 G HA2 -0.179 3.781 3.960 -0.001 0.000 0.232 175 G HA3 -0.179 3.781 3.960 -0.001 0.000 0.232 175 G C -0.131 174.579 174.900 -0.317 0.000 0.986 175 G CA 0.118 45.058 45.100 -0.267 0.000 0.643 175 G HN 0.516 nan 8.290 nan 0.000 0.522 176 L N -0.044 121.030 121.223 -0.249 0.000 2.344 176 L HA 0.717 5.056 4.340 -0.001 0.000 0.272 176 L C 0.453 177.121 176.870 -0.337 0.000 1.035 176 L CA -1.505 53.224 54.840 -0.185 0.000 0.807 176 L CB 0.993 43.002 42.059 -0.082 0.000 1.237 176 L HN 0.071 nan 8.230 nan 0.000 0.442 177 Y N -0.026 120.064 120.300 -0.348 0.000 2.354 177 Y HA 0.431 4.981 4.550 -0.001 0.000 0.322 177 Y C 0.405 175.978 175.900 -0.545 0.000 1.253 177 Y CA -0.115 57.665 58.100 -0.533 0.000 1.272 177 Y CB 1.818 39.746 38.460 -0.887 0.000 1.255 177 Y HN 0.436 nan 8.280 nan 0.000 0.500 178 S N 1.942 117.620 115.700 -0.036 0.000 2.540 178 S HA 0.685 5.154 4.470 -0.001 0.000 0.275 178 S C -1.753 173.001 174.600 0.256 0.000 1.123 178 S CA -0.760 57.522 58.200 0.136 0.000 0.907 178 S CB 1.596 64.855 63.200 0.097 0.000 1.081 178 S HN 0.566 nan 8.310 nan 0.000 0.476 179 L N 1.722 123.143 121.223 0.329 0.000 2.445 179 L HA 0.759 5.098 4.340 -0.001 0.000 0.262 179 L C -1.237 175.780 176.870 0.244 0.000 0.974 179 L CA -0.116 54.900 54.840 0.293 0.000 0.822 179 L CB 2.083 44.339 42.059 0.328 0.000 1.339 179 L HN 0.660 nan 8.230 nan 0.000 0.409 180 S N 1.872 117.737 115.700 0.274 0.000 2.513 180 S HA 0.688 5.157 4.470 -0.001 0.000 0.299 180 S C -1.047 173.818 174.600 0.441 0.000 1.087 180 S CA -0.561 57.818 58.200 0.298 0.000 1.012 180 S CB 1.850 65.173 63.200 0.205 0.000 1.044 180 S HN 0.599 nan 8.310 nan 0.000 0.485 181 S N 1.812 117.753 115.700 0.402 0.000 2.557 181 S HA 0.772 5.241 4.470 -0.001 0.000 0.291 181 S C -0.722 174.186 174.600 0.512 0.000 1.116 181 S CA -0.597 57.874 58.200 0.451 0.000 0.992 181 S CB 0.625 64.077 63.200 0.420 0.000 1.028 181 S HN 0.801 nan 8.310 nan 0.000 0.484 182 V N 2.113 122.248 119.914 0.367 0.000 3.102 182 V HA 1.015 5.135 4.120 -0.001 0.000 0.312 182 V C -0.837 175.144 176.094 -0.188 0.000 1.135 182 V CA -0.720 61.670 62.300 0.150 0.000 1.022 182 V CB 1.531 33.486 31.823 0.220 0.000 1.056 182 V HN 0.816 nan 8.190 nan 0.000 0.436 183 V N 1.825 121.479 119.914 -0.434 0.000 2.851 183 V HA 0.778 4.898 4.120 -0.001 0.000 0.307 183 V C -0.201 175.644 176.094 -0.415 0.000 1.129 183 V CA 0.553 62.512 62.300 -0.569 0.000 0.932 183 V CB 2.535 33.728 31.823 -1.050 0.000 1.024 183 V HN 1.507 nan 8.190 nan 0.000 0.426 184 T N 3.893 118.274 114.554 -0.289 0.000 2.829 184 T HA 0.839 5.188 4.350 -0.001 0.000 0.282 184 T C -0.396 174.164 174.700 -0.234 0.000 0.990 184 T CA -0.200 61.774 62.100 -0.210 0.000 1.028 184 T CB 1.359 70.168 68.868 -0.099 0.000 0.951 184 T HN 1.647 nan 8.240 nan 0.000 0.460 185 V N -0.951 118.828 119.914 -0.225 0.000 3.159 185 V HA 0.774 4.894 4.120 -0.001 0.000 0.308 185 V C -3.284 172.760 176.094 -0.083 0.000 1.190 185 V CA -3.273 58.925 62.300 -0.170 0.000 1.037 185 V CB 1.450 33.100 31.823 -0.289 0.000 1.060 185 V HN 0.623 nan 8.190 nan 0.000 0.437 186 P HA 0.238 nan 4.420 nan 0.000 0.264 186 P C 0.797 178.103 177.300 0.011 0.000 1.193 186 P CA 0.410 63.511 63.100 0.000 0.000 0.763 186 P CB 0.896 32.609 31.700 0.021 0.000 0.810 187 S N 1.525 117.226 115.700 0.002 0.000 2.440 187 S HA -0.147 4.322 4.470 -0.001 0.000 0.238 187 S C 1.749 176.366 174.600 0.028 0.000 1.010 187 S CA 1.709 59.914 58.200 0.010 0.000 0.972 187 S CB -0.599 62.603 63.200 0.004 0.000 0.774 187 S HN 0.654 nan 8.310 nan 0.000 0.501 188 S N 0.657 116.375 115.700 0.030 0.000 2.470 188 S HA 0.102 4.571 4.470 -0.001 0.000 0.225 188 S C 1.639 176.268 174.600 0.049 0.000 1.006 188 S CA 0.512 58.732 58.200 0.034 0.000 0.934 188 S CB -0.192 63.023 63.200 0.024 0.000 0.778 188 S HN 0.322 nan 8.310 nan 0.000 0.517 189 S N 1.816 117.561 115.700 0.075 0.000 2.527 189 S HA 0.296 4.766 4.470 -0.001 0.000 0.222 189 S C 1.508 176.196 174.600 0.146 0.000 0.985 189 S CA 0.192 58.455 58.200 0.106 0.000 0.921 189 S CB -0.448 62.849 63.200 0.161 0.000 0.772 189 S HN 0.457 nan 8.310 nan 0.000 0.529 190 L N 0.958 122.270 121.223 0.148 0.000 2.261 190 L HA -0.071 4.268 4.340 -0.001 0.000 0.216 190 L C 2.357 179.289 176.870 0.103 0.000 1.114 190 L CA 1.080 56.017 54.840 0.161 0.000 0.777 190 L CB -0.659 41.461 42.059 0.102 0.000 0.910 190 L HN 0.414 nan 8.230 nan 0.000 0.440 191 G N -1.976 106.864 108.800 0.066 0.000 2.939 191 G HA2 0.020 3.979 3.960 -0.001 0.000 0.210 191 G HA3 0.020 3.979 3.960 -0.001 0.000 0.210 191 G C 1.246 176.160 174.900 0.023 0.000 1.160 191 G CA 0.656 45.780 45.100 0.041 0.000 0.770 191 G HN 0.257 nan 8.290 nan 0.000 0.543 192 T N -0.875 113.688 114.554 0.014 0.000 3.358 192 T HA 0.136 4.486 4.350 -0.001 0.000 0.263 192 T C 0.707 175.368 174.700 -0.065 0.000 0.998 192 T CA -0.252 61.838 62.100 -0.016 0.000 1.130 192 T CB 0.104 68.964 68.868 -0.013 0.000 1.165 192 T HN 0.180 nan 8.240 nan 0.000 0.426 193 Q N 3.692 123.426 119.800 -0.109 0.000 2.361 193 Q HA 0.212 4.551 4.340 -0.001 0.000 0.276 193 Q C -0.229 175.497 176.000 -0.458 0.000 1.022 193 Q CA 0.259 55.888 55.803 -0.290 0.000 0.898 193 Q CB 0.367 28.882 28.738 -0.373 0.000 1.246 193 Q HN 0.518 nan 8.270 nan 0.000 0.410 194 T N 1.651 115.945 114.554 -0.432 0.000 2.875 194 T HA 0.539 4.888 4.350 -0.001 0.000 0.284 194 T C -0.897 173.523 174.700 -0.468 0.000 0.995 194 T CA -0.513 61.401 62.100 -0.310 0.000 1.060 194 T CB 0.482 69.277 68.868 -0.122 0.000 0.967 194 T HN 0.426 nan 8.240 nan 0.000 0.476 195 Y N 1.781 122.161 120.300 0.134 0.000 2.332 195 Y HA 0.579 5.128 4.550 -0.001 0.000 0.326 195 Y C -0.148 175.940 175.900 0.312 0.000 0.978 195 Y CA -1.447 56.800 58.100 0.245 0.000 1.205 195 Y CB 1.238 39.826 38.460 0.213 0.000 1.131 195 Y HN 0.618 nan 8.280 nan 0.000 0.462 196 I N 3.941 124.752 120.570 0.401 0.000 2.436 196 I HA 0.390 4.559 4.170 -0.001 0.000 0.289 196 I C -0.470 175.560 176.117 -0.146 0.000 1.010 196 I CA -0.954 60.428 61.300 0.137 0.000 1.098 196 I CB 1.288 39.315 38.000 0.045 0.000 1.266 196 I HN 0.659 nan 8.210 nan 0.000 0.434 197 c N 3.051 121.313 118.600 -0.563 0.000 2.330 197 c HA 0.562 5.131 4.570 -0.001 0.000 0.344 197 c C -0.158 173.613 174.090 -0.531 0.000 1.273 197 c CA -0.861 54.797 56.329 -1.118 0.000 1.879 197 c CB -0.638 41.009 42.510 -1.440 0.000 2.376 197 c HN 0.782 nan 8.230 nan 0.000 0.534 198 N N 2.279 120.712 118.700 -0.446 0.000 2.457 198 N HA 0.546 5.285 4.740 -0.001 0.000 0.250 198 N C -0.837 174.530 175.510 -0.238 0.000 0.982 198 N CA -0.425 52.474 53.050 -0.253 0.000 0.941 198 N CB 1.589 39.975 38.487 -0.169 0.000 1.120 198 N HN 0.651 nan 8.380 nan 0.000 0.505 199 V N 2.033 121.828 119.914 -0.199 0.000 2.435 199 V HA 0.462 4.581 4.120 -0.001 0.000 0.290 199 V C -0.251 175.766 176.094 -0.128 0.000 1.030 199 V CA -0.727 61.469 62.300 -0.172 0.000 0.881 199 V CB 1.430 33.147 31.823 -0.178 0.000 0.983 199 V HN 0.676 nan 8.190 nan 0.000 0.445 200 N N 1.730 120.361 118.700 -0.115 0.000 2.371 200 N HA 0.309 5.048 4.740 -0.001 0.000 0.291 200 N C -1.041 174.434 175.510 -0.059 0.000 1.053 200 N CA -0.527 52.474 53.050 -0.081 0.000 0.870 200 N CB 1.398 39.839 38.487 -0.076 0.000 1.503 200 N HN 0.827 nan 8.380 nan 0.000 0.485 201 H N 3.197 122.169 119.070 -0.163 0.000 2.530 201 H HA 0.172 4.727 4.556 -0.001 0.000 0.246 201 H C 0.422 175.686 175.328 -0.107 0.000 1.346 201 H CA -0.432 55.507 56.048 -0.181 0.000 1.424 201 H CB 0.898 30.539 29.762 -0.202 0.000 1.445 201 H HN 0.489 nan 8.280 nan 0.000 0.511 202 K N 3.793 124.054 120.400 -0.232 0.000 2.089 202 K HA -0.086 4.233 4.320 -0.001 0.000 0.210 202 K C -1.118 175.299 176.600 -0.305 0.000 1.048 202 K CA 1.521 57.679 56.287 -0.215 0.000 0.926 202 K CB -0.773 31.638 32.500 -0.147 0.000 0.714 202 K HN 0.457 nan 8.250 nan 0.000 0.448 203 P HA -0.150 nan 4.420 nan 0.000 0.216 203 P C 0.715 177.838 177.300 -0.295 0.000 1.150 203 P CA 1.869 64.722 63.100 -0.413 0.000 0.843 203 P CB -0.018 31.374 31.700 -0.512 0.000 0.787 204 S N -3.128 112.358 115.700 -0.356 0.000 2.554 204 S HA 0.147 4.617 4.470 -0.001 0.000 0.226 204 S C 0.445 175.025 174.600 -0.032 0.000 0.980 204 S CA -0.310 57.857 58.200 -0.054 0.000 0.939 204 S CB -1.272 62.035 63.200 0.178 0.000 0.832 204 S HN 0.125 nan 8.310 nan 0.000 0.486 205 N N 0.803 119.452 118.700 -0.086 0.000 2.735 205 N HA -0.125 4.615 4.740 -0.001 0.000 0.248 205 N C -1.156 174.341 175.510 -0.022 0.000 1.083 205 N CA 0.823 53.842 53.050 -0.051 0.000 0.703 205 N CB -1.518 36.950 38.487 -0.033 0.000 1.005 205 N HN 0.398 nan 8.380 nan 0.000 0.550 206 T N 1.050 115.601 114.554 -0.005 0.000 2.758 206 T HA 0.369 4.718 4.350 -0.001 0.000 0.285 206 T C 0.012 174.703 174.700 -0.015 0.000 0.981 206 T CA -0.327 61.781 62.100 0.012 0.000 0.965 206 T CB 1.544 70.450 68.868 0.063 0.000 0.927 206 T HN 0.043 nan 8.240 nan 0.000 0.448 207 K N 2.439 122.820 120.400 -0.033 0.000 2.397 207 K HA 0.746 5.066 4.320 -0.001 0.000 0.253 207 K C -1.355 175.209 176.600 -0.060 0.000 0.932 207 K CA -0.847 55.409 56.287 -0.052 0.000 0.795 207 K CB 2.590 35.061 32.500 -0.049 0.000 1.159 207 K HN 0.282 nan 8.250 nan 0.000 0.424 208 V N 2.284 122.149 119.914 -0.082 0.000 2.808 208 V HA 0.271 4.391 4.120 -0.001 0.000 0.308 208 V C -1.311 174.719 176.094 -0.106 0.000 1.099 208 V CA -0.967 61.280 62.300 -0.088 0.000 0.920 208 V CB 2.303 34.063 31.823 -0.105 0.000 1.014 208 V HN 0.718 nan 8.190 nan 0.000 0.425 209 D N 3.677 124.024 120.400 -0.088 0.000 2.408 209 D HA 0.414 5.054 4.640 -0.001 0.000 0.243 209 D C -0.547 175.706 176.300 -0.079 0.000 1.075 209 D CA -0.320 53.623 54.000 -0.096 0.000 0.832 209 D CB 2.404 43.164 40.800 -0.067 0.000 1.162 209 D HN 0.473 nan 8.370 nan 0.000 0.515 210 K N 2.130 122.470 120.400 -0.099 0.000 2.463 210 K HA 0.261 4.581 4.320 -0.001 0.000 0.255 210 K C -0.616 175.981 176.600 -0.004 0.000 0.942 210 K CA -0.774 55.483 56.287 -0.049 0.000 0.814 210 K CB 1.865 34.332 32.500 -0.055 0.000 1.122 210 K HN 0.139 nan 8.250 nan 0.000 0.425 211 K N 5.706 126.131 120.400 0.040 0.000 2.276 211 K HA 0.216 4.535 4.320 -0.001 0.000 0.283 211 K C -0.569 176.113 176.600 0.137 0.000 1.044 211 K CA -0.537 55.808 56.287 0.096 0.000 0.944 211 K CB 0.576 33.119 32.500 0.071 0.000 1.012 211 K HN 0.478 nan 8.250 nan 0.000 0.472 212 I N 6.210 126.915 120.570 0.224 0.000 2.362 212 I HA 0.258 4.427 4.170 -0.001 0.000 0.289 212 I C -0.109 176.140 176.117 0.221 0.000 0.994 212 I CA -0.775 60.663 61.300 0.230 0.000 1.158 212 I CB 0.931 39.121 38.000 0.317 0.000 1.315 212 I HN 0.457 nan 8.210 nan 0.000 0.451 213 V N 4.510 124.519 119.914 0.157 0.000 3.078 213 V HA 0.713 4.832 4.120 -0.001 0.000 0.311 213 V C -2.844 173.311 176.094 0.100 0.000 1.138 213 V CA -2.435 59.947 62.300 0.137 0.000 1.007 213 V CB 1.826 33.715 31.823 0.110 0.000 1.045 213 V HN 0.446 nan 8.190 nan 0.000 0.432 214 P HA 0.249 nan 4.420 nan 0.000 0.265 214 P C -0.927 176.406 177.300 0.056 0.000 1.193 214 P CA 0.043 63.180 63.100 0.062 0.000 0.765 214 P CB 0.225 31.956 31.700 0.053 0.000 0.823 215 K N 1.717 122.147 120.400 0.049 0.000 2.295 215 K HA 0.396 4.716 4.320 -0.001 0.000 0.270 215 K C 0.168 176.788 176.600 0.035 0.000 1.011 215 K CA -0.344 55.969 56.287 0.044 0.000 0.953 215 K CB 0.224 32.748 32.500 0.040 0.000 0.956 215 K HN 0.421 nan 8.250 nan 0.000 0.477 216 S N 0.000 115.719 115.700 0.032 0.000 2.498 216 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 216 S CA 0.000 58.216 58.200 0.026 0.000 1.107 216 S CB 0.000 63.215 63.200 0.025 0.000 0.593 216 S HN 0.000 nan 8.310 nan 0.000 0.517