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 3bzf_1_C DATA FIRST_RESID 1 DATA SEQUENCE GSHSLKYFHT SVSRPGRGEP RFISVGYVDD TQFVRFDNDA ASPRMVPRAP DATA SEQUENCE WMEQEGSEYW DRETRSARDT AQIFRVNLRT LRGYYNQSEA GSHTLQWMHG DATA SEQUENCE cELGPDRRFL RGYEQFAYDG KDYLTLNEDL RSWTAVDTAA QISEQKSNDA DATA SEQUENCE SEAEHQRAYL EDTcVEWLHK YLEKGKETLL HLEPPKTHVT HHPISDHEAT DATA SEQUENCE LRcWALGFYP AEITLTWQQD GEGHTQDTEL VETRPAGDGT FQKWAAVVVP DATA SEQUENCE SGEEQRYTcH VQHEGLPEPV TLRWKP 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.819 174.900 -0.135 0.000 0.946 1 G CA 0.000 45.078 45.100 -0.037 0.000 0.502 2 S N 1.442 117.016 115.700 -0.210 0.000 2.573 2 S HA 0.485 4.955 4.470 0.000 0.000 0.297 2 S C -0.436 173.913 174.600 -0.418 0.000 1.280 2 S CA 0.484 58.562 58.200 -0.204 0.000 1.061 2 S CB -0.141 62.961 63.200 -0.164 0.000 0.812 2 S HN 0.546 nan 8.310 nan 0.000 0.500 3 H N -0.274 118.811 119.070 0.025 0.000 3.024 3 H HA 0.452 5.009 4.556 0.000 0.000 0.324 3 H C -0.861 174.497 175.328 0.049 0.000 1.347 3 H CA -0.616 55.460 56.048 0.046 0.000 1.182 3 H CB 1.559 31.352 29.762 0.053 0.000 1.889 3 H HN 0.700 nan 8.280 nan 0.000 0.528 4 S N 1.269 117.103 115.700 0.223 0.000 2.556 4 S HA 0.566 5.036 4.470 0.000 0.000 0.271 4 S C -1.697 173.022 174.600 0.198 0.000 1.135 4 S CA -0.881 57.428 58.200 0.181 0.000 0.858 4 S CB 2.516 65.818 63.200 0.169 0.000 1.114 4 S HN 0.325 nan 8.310 nan 0.000 0.468 5 L N 1.795 123.141 121.223 0.206 0.000 2.342 5 L HA 0.683 5.023 4.340 0.000 0.000 0.276 5 L C -1.090 175.932 176.870 0.254 0.000 0.997 5 L CA -0.236 54.757 54.840 0.256 0.000 0.838 5 L CB 0.719 42.973 42.059 0.325 0.000 1.224 5 L HN 0.881 nan 8.230 nan 0.000 0.416 6 K N 4.865 125.384 120.400 0.199 0.000 2.422 6 K HA 0.556 4.877 4.320 0.000 0.000 0.251 6 K C -1.761 174.724 176.600 -0.192 0.000 0.933 6 K CA -0.647 55.693 56.287 0.088 0.000 0.798 6 K CB 2.485 35.093 32.500 0.180 0.000 1.238 6 K HN 0.328 nan 8.250 nan 0.000 0.428 7 Y N 1.025 121.070 120.300 -0.426 0.000 2.409 7 Y HA 0.464 5.014 4.550 -0.000 0.000 0.343 7 Y C -0.775 174.534 175.900 -0.986 0.000 0.973 7 Y CA -0.787 56.942 58.100 -0.618 0.000 1.064 7 Y CB 1.360 39.407 38.460 -0.689 0.000 1.207 7 Y HN 0.387 nan 8.280 nan 0.000 0.452 8 F N 2.761 122.512 119.950 -0.331 0.000 2.493 8 F HA 0.457 4.984 4.527 0.000 0.000 0.329 8 F C -0.218 175.340 175.800 -0.404 0.000 1.126 8 F CA -0.875 56.987 58.000 -0.231 0.000 0.937 8 F CB 1.213 40.195 39.000 -0.030 0.000 1.146 8 F HN 0.417 nan 8.300 nan 0.000 0.442 9 H N 1.803 120.940 119.070 0.112 0.000 2.529 9 H HA 0.519 5.075 4.556 -0.000 0.000 0.348 9 H C -0.860 174.530 175.328 0.104 0.000 1.079 9 H CA -0.655 55.412 56.048 0.033 0.000 1.198 9 H CB 2.180 32.060 29.762 0.197 0.000 1.521 9 H HN 0.475 nan 8.280 nan 0.000 0.514 10 T N 1.632 116.181 114.554 -0.008 0.000 2.861 10 T HA 0.270 4.620 4.350 0.000 0.000 0.287 10 T C -0.117 174.625 174.700 0.070 0.000 1.003 10 T CA -0.770 61.395 62.100 0.107 0.000 0.977 10 T CB 2.002 70.912 68.868 0.069 0.000 0.996 10 T HN 0.483 nan 8.240 nan 0.000 0.448 11 S N 2.219 118.100 115.700 0.302 0.000 2.659 11 S HA 0.648 5.118 4.470 0.000 0.000 0.312 11 S C -1.026 173.739 174.600 0.274 0.000 1.114 11 S CA -0.546 57.893 58.200 0.399 0.000 1.063 11 S CB 0.499 64.142 63.200 0.738 0.000 0.996 11 S HN 0.500 nan 8.310 nan 0.000 0.478 12 V N 5.214 125.252 119.914 0.207 0.000 2.407 12 V HA 0.493 4.613 4.120 0.000 0.000 0.291 12 V C 0.357 176.533 176.094 0.136 0.000 1.018 12 V CA -0.847 61.540 62.300 0.145 0.000 0.842 12 V CB 1.512 33.391 31.823 0.093 0.000 0.996 12 V HN 0.999 nan 8.190 nan 0.000 0.426 13 S N 5.193 120.973 115.700 0.134 0.000 2.585 13 S HA 0.538 5.008 4.470 0.000 0.000 0.273 13 S C 0.045 174.690 174.600 0.074 0.000 1.339 13 S CA -0.663 57.607 58.200 0.117 0.000 1.028 13 S CB 0.668 63.953 63.200 0.141 0.000 0.906 13 S HN 0.741 nan 8.310 nan 0.000 0.528 14 R N 0.729 121.269 120.500 0.066 0.000 2.687 14 R HA 0.282 4.622 4.340 0.000 0.000 0.264 14 R C -3.165 173.160 176.300 0.041 0.000 1.715 14 R CA -1.522 54.604 56.100 0.044 0.000 1.633 14 R CB 0.852 31.178 30.300 0.043 0.000 1.353 14 R HN 0.426 nan 8.270 nan 0.000 0.653 15 P HA -0.002 nan 4.420 nan 0.000 0.260 15 P C 0.896 178.212 177.300 0.027 0.000 1.207 15 P CA 1.228 64.352 63.100 0.040 0.000 0.780 15 P CB 0.704 32.429 31.700 0.041 0.000 0.789 16 G N 3.685 112.500 108.800 0.024 0.000 2.218 16 G HA2 -0.232 3.728 3.960 0.000 0.000 0.216 16 G HA3 -0.232 3.728 3.960 0.000 0.000 0.216 16 G C 0.615 175.525 174.900 0.017 0.000 0.994 16 G CA -0.470 44.640 45.100 0.018 0.000 0.637 16 G HN 0.469 nan 8.290 nan 0.000 0.505 17 R N 0.582 121.094 120.500 0.021 0.000 2.748 17 R HA 0.566 4.906 4.340 0.000 0.000 0.395 17 R C 1.193 177.509 176.300 0.027 0.000 1.128 17 R CA 0.893 57.005 56.100 0.021 0.000 1.042 17 R CB 0.443 30.755 30.300 0.020 0.000 1.392 17 R HN 1.608 nan 8.270 nan 0.000 0.582 18 G N 0.613 109.429 108.800 0.027 0.000 2.598 18 G HA2 -0.308 3.653 3.960 0.000 0.000 0.244 18 G HA3 -0.308 3.653 3.960 0.000 0.000 0.244 18 G C -0.639 174.287 174.900 0.042 0.000 1.302 18 G CA -0.667 44.451 45.100 0.030 0.000 0.903 18 G HN 0.375 nan 8.290 nan 0.000 0.575 19 E N 2.495 122.723 120.200 0.047 0.000 2.452 19 E HA 0.263 4.613 4.350 0.000 0.000 0.261 19 E C -1.486 175.168 176.600 0.089 0.000 0.987 19 E CA -0.407 56.032 56.400 0.064 0.000 0.926 19 E CB 0.472 30.209 29.700 0.063 0.000 0.934 19 E HN 0.423 nan 8.360 nan 0.000 0.452 20 P HA -0.081 nan 4.420 nan 0.000 0.271 20 P C -0.647 176.762 177.300 0.182 0.000 1.238 20 P CA 0.113 63.300 63.100 0.144 0.000 0.794 20 P CB 0.518 32.325 31.700 0.178 0.000 0.959 21 R N 0.649 121.260 120.500 0.185 0.000 2.404 21 R HA 0.548 4.889 4.340 0.000 0.000 0.291 21 R C -1.511 174.970 176.300 0.302 0.000 1.025 21 R CA -0.435 55.782 56.100 0.195 0.000 0.991 21 R CB 0.286 30.661 30.300 0.125 0.000 1.053 21 R HN 0.410 nan 8.270 nan 0.000 0.479 22 F N 5.566 125.632 119.950 0.195 0.000 2.557 22 F HA 0.542 5.069 4.527 -0.000 0.000 0.316 22 F C -1.427 174.566 175.800 0.322 0.000 1.141 22 F CA -0.758 57.398 58.000 0.260 0.000 0.922 22 F CB 1.307 40.464 39.000 0.260 0.000 1.194 22 F HN 0.384 nan 8.300 nan 0.000 0.443 23 I N 4.428 124.811 120.570 -0.311 0.000 2.545 23 I HA 0.432 4.602 4.170 0.000 0.000 0.292 23 I C -0.800 175.160 176.117 -0.261 0.000 1.040 23 I CA -0.695 60.547 61.300 -0.097 0.000 1.068 23 I CB 2.273 40.245 38.000 -0.047 0.000 1.251 23 I HN 0.422 nan 8.210 nan 0.000 0.424 24 S N 4.641 120.336 115.700 -0.008 0.000 2.502 24 S HA 0.667 5.137 4.470 0.000 0.000 0.304 24 S C -0.514 174.046 174.600 -0.066 0.000 1.097 24 S CA -0.673 57.472 58.200 -0.092 0.000 1.045 24 S CB 2.144 65.424 63.200 0.133 0.000 1.019 24 S HN 0.461 nan 8.310 nan 0.000 0.481 25 V N 0.544 120.377 119.914 -0.134 0.000 2.680 25 V HA 1.045 5.165 4.120 0.000 0.000 0.309 25 V C 0.099 176.009 176.094 -0.306 0.000 1.052 25 V CA -0.748 61.429 62.300 -0.205 0.000 0.908 25 V CB 1.456 33.150 31.823 -0.215 0.000 1.001 25 V HN 0.863 nan 8.190 nan 0.000 0.431 26 G N 2.601 111.030 108.800 -0.618 0.000 2.470 26 G HA2 0.688 4.648 3.960 0.000 0.000 0.320 26 G HA3 0.688 4.648 3.960 0.000 0.000 0.320 26 G C -1.776 172.782 174.900 -0.570 0.000 1.245 26 G CA -0.601 43.947 45.100 -0.918 0.000 0.935 26 G HN 0.702 nan 8.290 nan 0.000 0.476 27 Y N 0.740 121.086 120.300 0.077 0.000 2.446 27 Y HA 0.511 5.062 4.550 0.000 0.000 0.345 27 Y C -0.103 175.995 175.900 0.331 0.000 0.984 27 Y CA -0.892 57.408 58.100 0.334 0.000 1.058 27 Y CB 3.044 41.663 38.460 0.267 0.000 1.220 27 Y HN 0.323 nan 8.280 nan 0.000 0.455 28 V N 4.282 124.445 119.914 0.415 0.000 2.304 28 V HA 0.303 4.423 4.120 0.000 0.000 0.278 28 V C -0.481 175.803 176.094 0.318 0.000 1.018 28 V CA -0.538 61.878 62.300 0.195 0.000 0.814 28 V CB 0.271 32.063 31.823 -0.053 0.000 1.021 28 V HN 0.984 nan 8.190 nan 0.000 0.440 29 D N 3.178 123.753 120.400 0.292 0.000 3.923 29 D HA -0.192 4.448 4.640 0.000 0.000 0.159 29 D C 0.409 176.857 176.300 0.247 0.000 1.003 29 D CA 1.360 55.516 54.000 0.261 0.000 1.071 29 D CB -0.371 40.636 40.800 0.345 0.000 0.567 29 D HN 0.626 nan 8.370 nan 0.000 0.615 30 D N 0.530 121.074 120.400 0.239 0.000 2.460 30 D HA 0.159 4.799 4.640 0.000 0.000 0.229 30 D C -0.299 176.349 176.300 0.580 0.000 1.170 30 D CA 0.461 54.596 54.000 0.225 0.000 0.827 30 D CB 0.064 40.812 40.800 -0.087 0.000 0.973 30 D HN 0.024 nan 8.370 nan 0.000 0.496 31 T N 1.030 115.971 114.554 0.645 0.000 2.788 31 T HA 0.149 4.499 4.350 0.000 0.000 0.296 31 T C 0.098 175.141 174.700 0.572 0.000 1.009 31 T CA -0.530 61.942 62.100 0.620 0.000 0.949 31 T CB 2.308 71.507 68.868 0.552 0.000 0.946 31 T HN -0.011 nan 8.240 nan 0.000 0.453 32 Q N 2.348 122.379 119.800 0.386 0.000 2.373 32 Q HA 0.288 4.628 4.340 0.000 0.000 0.255 32 Q C -0.133 175.924 176.000 0.095 0.000 0.980 32 Q CA 0.022 55.790 55.803 -0.058 0.000 0.882 32 Q CB 0.363 28.900 28.738 -0.336 0.000 1.249 32 Q HN 0.811 nan 8.270 nan 0.000 0.438 33 F N 1.499 121.297 119.950 -0.254 0.000 2.883 33 F HA 0.287 4.814 4.527 0.000 0.000 0.351 33 F C -0.543 175.130 175.800 -0.212 0.000 0.970 33 F CA -0.236 57.578 58.000 -0.311 0.000 1.130 33 F CB 0.174 38.954 39.000 -0.366 0.000 1.015 33 F HN 0.209 nan 8.300 nan 0.000 0.585 34 V N 0.563 119.996 119.914 -0.802 0.000 3.181 34 V HA 0.964 5.084 4.120 0.000 0.000 0.308 34 V C -1.121 174.779 176.094 -0.324 0.000 1.214 34 V CA -1.017 61.032 62.300 -0.418 0.000 1.053 34 V CB 1.938 33.558 31.823 -0.338 0.000 1.069 34 V HN 0.713 nan 8.190 nan 0.000 0.441 35 R N 1.153 121.590 120.500 -0.104 0.000 2.664 35 R HA 0.736 5.076 4.340 0.000 0.000 0.260 35 R C -2.296 174.072 176.300 0.113 0.000 1.062 35 R CA -0.483 55.590 56.100 -0.046 0.000 0.902 35 R CB 1.028 31.262 30.300 -0.111 0.000 1.258 35 R HN 1.141 nan 8.270 nan 0.000 0.465 36 F N 1.941 121.884 119.950 -0.010 0.000 2.551 36 F HA 0.673 5.200 4.527 0.000 0.000 0.316 36 F C -1.449 174.378 175.800 0.045 0.000 1.089 36 F CA -0.545 57.481 58.000 0.044 0.000 0.915 36 F CB 2.346 41.423 39.000 0.129 0.000 1.186 36 F HN 0.716 nan 8.300 nan 0.000 0.456 37 D N 4.321 124.401 120.400 -0.533 0.000 2.616 37 D HA 0.118 4.758 4.640 0.000 0.000 0.238 37 D C -0.060 175.874 176.300 -0.610 0.000 1.354 37 D CA -0.378 53.424 54.000 -0.329 0.000 0.970 37 D CB 0.809 41.507 40.800 -0.170 0.000 1.369 37 D HN 0.656 nan 8.370 nan 0.000 0.585 38 N N 2.304 120.787 118.700 -0.361 0.000 2.635 38 N HA -0.124 4.616 4.740 0.000 0.000 0.191 38 N C 0.171 175.623 175.510 -0.096 0.000 1.155 38 N CA 0.752 53.692 53.050 -0.184 0.000 0.927 38 N CB 0.243 38.846 38.487 0.193 0.000 0.976 38 N HN 0.231 nan 8.380 nan 0.000 0.448 39 D N -0.704 119.636 120.400 -0.101 0.000 2.449 39 D HA 0.316 4.956 4.640 0.000 0.000 0.210 39 D C 0.377 176.623 176.300 -0.090 0.000 1.094 39 D CA 0.005 53.967 54.000 -0.063 0.000 0.846 39 D CB 0.456 41.240 40.800 -0.027 0.000 1.003 39 D HN 0.412 nan 8.370 nan 0.000 0.504 40 A N 0.462 123.198 122.820 -0.140 0.000 2.366 40 A HA 0.520 4.840 4.320 0.000 0.000 0.250 40 A C 1.699 179.215 177.584 -0.114 0.000 1.099 40 A CA 0.416 52.376 52.037 -0.129 0.000 0.794 40 A CB 0.323 19.228 19.000 -0.160 0.000 1.056 40 A HN 0.127 nan 8.150 nan 0.000 0.499 41 A N 0.246 123.009 122.820 -0.096 0.000 1.908 41 A HA 0.052 4.372 4.320 0.000 0.000 0.218 41 A C 1.575 179.106 177.584 -0.088 0.000 1.181 41 A CA 2.106 54.096 52.037 -0.078 0.000 0.627 41 A CB -0.521 18.439 19.000 -0.067 0.000 0.818 41 A HN 1.082 nan 8.150 nan 0.000 0.445 42 S N 0.565 116.198 115.700 -0.113 0.000 2.532 42 S HA 0.492 4.962 4.470 0.000 0.000 0.318 42 S C -2.725 171.764 174.600 -0.184 0.000 1.083 42 S CA -1.644 56.482 58.200 -0.123 0.000 1.131 42 S CB 0.858 63.986 63.200 -0.121 0.000 0.973 42 S HN 0.181 nan 8.310 nan 0.000 0.468 43 P HA 0.214 nan 4.420 nan 0.000 0.228 43 P C -0.592 176.535 177.300 -0.289 0.000 1.748 43 P CA -0.073 62.815 63.100 -0.353 0.000 0.909 43 P CB -0.355 31.218 31.700 -0.211 0.000 1.882 44 R N -0.323 120.052 120.500 -0.207 0.000 2.905 44 R HA 0.688 5.028 4.340 0.000 0.000 0.260 44 R C -0.317 176.079 176.300 0.160 0.000 1.086 44 R CA -1.451 54.694 56.100 0.074 0.000 0.978 44 R CB 0.579 30.910 30.300 0.051 0.000 1.215 44 R HN -0.016 nan 8.270 nan 0.000 0.480 45 M N 2.083 121.893 119.600 0.349 0.000 2.200 45 M HA 0.222 4.702 4.480 0.000 0.000 0.355 45 M C -0.845 175.526 176.300 0.118 0.000 1.283 45 M CA -0.233 55.283 55.300 0.360 0.000 1.124 45 M CB 1.083 33.932 32.600 0.414 0.000 1.625 45 M HN 0.511 nan 8.290 nan 0.000 0.463 46 V N 4.030 123.908 119.914 -0.060 0.000 2.962 46 V HA 0.858 4.978 4.120 0.000 0.000 0.313 46 V C -2.763 173.130 176.094 -0.336 0.000 1.099 46 V CA -2.083 59.942 62.300 -0.459 0.000 0.971 46 V CB 1.665 33.289 31.823 -0.332 0.000 1.028 46 V HN 0.829 nan 8.190 nan 0.000 0.430 47 P HA 0.358 nan 4.420 nan 0.000 0.271 47 P C -0.606 176.608 177.300 -0.142 0.000 1.216 47 P CA -0.090 62.956 63.100 -0.090 0.000 0.771 47 P CB 0.855 32.519 31.700 -0.060 0.000 0.864 48 R N 1.216 121.632 120.500 -0.139 0.000 2.508 48 R HA 0.485 4.825 4.340 0.000 0.000 0.300 48 R C 0.212 176.401 176.300 -0.186 0.000 0.970 48 R CA -0.451 55.553 56.100 -0.161 0.000 1.102 48 R CB 0.292 30.487 30.300 -0.174 0.000 1.246 48 R HN 0.536 nan 8.270 nan 0.000 0.539 49 A N 0.671 123.314 122.820 -0.295 0.000 2.449 49 A HA 0.625 4.945 4.320 0.000 0.000 0.302 49 A C -2.171 175.118 177.584 -0.492 0.000 1.048 49 A CA -1.426 50.341 52.037 -0.450 0.000 0.708 49 A CB 1.882 20.418 19.000 -0.773 0.000 1.274 49 A HN -0.165 nan 8.150 nan 0.000 0.410 50 P HA -0.198 nan 4.420 nan 0.000 0.217 50 P C 1.201 178.456 177.300 -0.076 0.000 1.162 50 P CA 2.053 65.082 63.100 -0.119 0.000 0.901 50 P CB -0.124 31.581 31.700 0.008 0.000 0.793 51 W N -2.479 118.867 121.300 0.078 0.000 3.109 51 W HA 0.108 4.768 4.660 0.000 0.000 0.242 51 W C 0.438 177.033 176.519 0.128 0.000 1.318 51 W CA 0.378 57.772 57.345 0.083 0.000 1.491 51 W CB -1.237 28.257 29.460 0.057 0.000 1.120 51 W HN 0.023 nan 8.180 nan 0.000 0.715 52 M N 0.312 119.884 119.600 -0.046 0.000 2.306 52 M HA 0.081 4.561 4.480 0.000 0.000 0.292 52 M C 0.979 177.431 176.300 0.252 0.000 1.018 52 M CA 0.353 55.735 55.300 0.136 0.000 1.007 52 M CB 0.134 32.772 32.600 0.064 0.000 1.510 52 M HN -0.093 nan 8.290 nan 0.000 0.537 53 E N 1.769 122.045 120.200 0.128 0.000 2.347 53 E HA -0.069 4.281 4.350 0.000 0.000 0.196 53 E C 0.857 177.551 176.600 0.157 0.000 1.008 53 E CA 0.671 57.133 56.400 0.103 0.000 0.852 53 E CB 0.320 30.046 29.700 0.043 0.000 0.783 53 E HN 0.394 nan 8.360 nan 0.000 0.505 54 Q N 0.215 120.130 119.800 0.192 0.000 2.306 54 Q HA 0.561 4.901 4.340 0.000 0.000 0.265 54 Q C -0.449 175.705 176.000 0.257 0.000 1.022 54 Q CA -0.531 55.386 55.803 0.190 0.000 0.853 54 Q CB 2.395 31.221 28.738 0.147 0.000 1.327 54 Q HN -0.072 nan 8.270 nan 0.000 0.449 55 E N 0.779 121.145 120.200 0.277 0.000 1.824 55 E HA 0.612 4.962 4.350 0.000 0.000 0.224 55 E C -1.656 175.080 176.600 0.227 0.000 1.787 55 E CA 0.105 56.627 56.400 0.203 0.000 1.066 55 E CB 0.272 30.107 29.700 0.225 0.000 1.445 55 E HN 0.863 nan 8.360 nan 0.000 0.599 56 G N -0.617 108.288 108.800 0.176 0.000 2.568 56 G HA2 0.482 4.442 3.960 0.000 0.000 0.313 56 G HA3 0.482 4.442 3.960 0.000 0.000 0.313 56 G C 0.200 175.282 174.900 0.303 0.000 1.227 56 G CA 0.170 45.400 45.100 0.217 0.000 0.979 56 G HN 0.315 nan 8.290 nan 0.000 0.486 57 S N -0.608 115.269 115.700 0.294 0.000 2.400 57 S HA -0.177 4.293 4.470 0.000 0.000 0.232 57 S C 1.954 176.702 174.600 0.248 0.000 1.025 57 S CA 1.710 60.103 58.200 0.323 0.000 0.993 57 S CB -0.202 63.122 63.200 0.206 0.000 0.808 57 S HN 0.787 nan 8.310 nan 0.000 0.478 58 E N 0.307 120.611 120.200 0.174 0.000 2.038 58 E HA -0.261 4.089 4.350 0.000 0.000 0.195 58 E C 1.909 178.567 176.600 0.096 0.000 1.000 58 E CA 1.395 57.872 56.400 0.128 0.000 0.803 58 E CB -0.319 29.455 29.700 0.122 0.000 0.750 58 E HN 0.637 nan 8.360 nan 0.000 0.448 59 Y N -0.240 120.020 120.300 -0.068 0.000 2.114 59 Y HA -0.262 4.288 4.550 -0.000 0.000 0.282 59 Y C 1.727 177.465 175.900 -0.269 0.000 1.165 59 Y CA 2.286 60.250 58.100 -0.227 0.000 1.148 59 Y CB -0.591 37.613 38.460 -0.425 0.000 0.972 59 Y HN 0.183 nan 8.280 nan 0.000 0.504 60 W N 0.748 122.121 121.300 0.121 0.000 2.381 60 W HA -0.170 4.490 4.660 0.000 0.000 0.301 60 W C 2.226 178.721 176.519 -0.039 0.000 1.205 60 W CA 0.855 58.216 57.345 0.027 0.000 1.285 60 W CB -0.397 29.137 29.460 0.123 0.000 1.133 60 W HN 0.034 nan 8.180 nan 0.000 0.521 61 D N 0.005 120.529 120.400 0.207 0.000 2.123 61 D HA -0.192 4.448 4.640 0.000 0.000 0.196 61 D C 1.970 178.275 176.300 0.009 0.000 0.992 61 D CA 1.381 55.445 54.000 0.106 0.000 0.833 61 D CB -0.639 40.217 40.800 0.092 0.000 0.954 61 D HN 0.208 nan 8.370 nan 0.000 0.455 62 R N 0.760 121.222 120.500 -0.064 0.000 2.066 62 R HA -0.119 4.221 4.340 0.000 0.000 0.232 62 R C 1.784 177.966 176.300 -0.197 0.000 1.131 62 R CA 1.118 57.139 56.100 -0.132 0.000 0.955 62 R CB 0.174 30.374 30.300 -0.167 0.000 0.851 62 R HN -0.002 nan 8.270 nan 0.000 0.432 63 E N -0.287 119.742 120.200 -0.284 0.000 2.216 63 E HA -0.061 4.289 4.350 0.000 0.000 0.192 63 E C 1.894 178.439 176.600 -0.092 0.000 0.988 63 E CA 1.193 57.440 56.400 -0.256 0.000 0.834 63 E CB -0.065 29.416 29.700 -0.364 0.000 0.772 63 E HN 0.361 nan 8.360 nan 0.000 0.479 64 T N 1.194 115.766 114.554 0.030 0.000 2.788 64 T HA -0.166 4.184 4.350 0.000 0.000 0.268 64 T C 1.966 176.659 174.700 -0.011 0.000 1.044 64 T CA 1.561 63.730 62.100 0.115 0.000 1.139 64 T CB -0.038 68.938 68.868 0.180 0.000 0.867 64 T HN 0.013 nan 8.240 nan 0.000 0.454 65 R N 1.144 121.614 120.500 -0.050 0.000 2.075 65 R HA 0.046 4.386 4.340 0.000 0.000 0.232 65 R C 2.683 178.886 176.300 -0.163 0.000 1.126 65 R CA 1.711 57.759 56.100 -0.086 0.000 0.963 65 R CB -0.982 29.279 30.300 -0.066 0.000 0.858 65 R HN 0.226 nan 8.270 nan 0.000 0.435 66 S N -0.426 115.162 115.700 -0.187 0.000 2.353 66 S HA -0.135 4.335 4.470 0.000 0.000 0.222 66 S C 1.946 176.359 174.600 -0.311 0.000 1.035 66 S CA 1.408 59.471 58.200 -0.227 0.000 1.025 66 S CB -0.573 62.489 63.200 -0.230 0.000 0.902 66 S HN 0.533 nan 8.310 nan 0.000 0.440 67 A N 1.673 124.260 122.820 -0.388 0.000 1.883 67 A HA -0.126 4.194 4.320 0.000 0.000 0.217 67 A C 2.220 179.334 177.584 -0.785 0.000 1.186 67 A CA 1.603 53.258 52.037 -0.636 0.000 0.624 67 A CB -0.681 17.660 19.000 -1.100 0.000 0.822 67 A HN 0.600 nan 8.150 nan 0.000 0.444 68 R N -0.492 119.669 120.500 -0.566 0.000 2.091 68 R HA -0.141 4.199 4.340 0.000 0.000 0.238 68 R C 1.687 177.787 176.300 -0.333 0.000 1.136 68 R CA 1.575 57.468 56.100 -0.345 0.000 0.959 68 R CB -0.446 29.784 30.300 -0.118 0.000 0.856 68 R HN 0.505 nan 8.270 nan 0.000 0.437 69 D N -0.428 119.797 120.400 -0.291 0.000 2.144 69 D HA -0.097 4.543 4.640 0.000 0.000 0.199 69 D C 1.775 177.880 176.300 -0.324 0.000 0.984 69 D CA 1.426 55.278 54.000 -0.246 0.000 0.834 69 D CB -0.247 40.438 40.800 -0.191 0.000 0.955 69 D HN 0.197 nan 8.370 nan 0.000 0.465 70 T N 0.841 115.121 114.554 -0.456 0.000 2.821 70 T HA -0.087 4.263 4.350 0.000 0.000 0.267 70 T C 2.046 176.270 174.700 -0.794 0.000 1.046 70 T CA 1.263 63.014 62.100 -0.583 0.000 1.139 70 T CB -0.248 68.254 68.868 -0.609 0.000 0.871 70 T HN 0.178 nan 8.240 nan 0.000 0.454 71 A N 1.826 124.012 122.820 -1.057 0.000 1.884 71 A HA -0.235 4.085 4.320 0.000 0.000 0.219 71 A C 2.388 179.805 177.584 -0.279 0.000 1.197 71 A CA 1.522 53.038 52.037 -0.869 0.000 0.637 71 A CB -0.686 17.925 19.000 -0.648 0.000 0.827 71 A HN 0.351 nan 8.150 nan 0.000 0.450 72 Q N -0.602 119.062 119.800 -0.226 0.000 2.096 72 Q HA -0.158 4.182 4.340 0.000 0.000 0.204 72 Q C 2.237 178.197 176.000 -0.066 0.000 0.982 72 Q CA 1.358 57.095 55.803 -0.110 0.000 0.850 72 Q CB -0.458 28.214 28.738 -0.110 0.000 0.901 72 Q HN 0.702 nan 8.270 nan 0.000 0.422 73 I N -0.081 120.437 120.570 -0.087 0.000 2.163 73 I HA -0.242 3.928 4.170 0.000 0.000 0.243 73 I C 2.138 178.339 176.117 0.140 0.000 1.085 73 I CA 1.247 62.541 61.300 -0.011 0.000 1.347 73 I CB -1.042 36.938 38.000 -0.033 0.000 1.044 73 I HN 0.085 nan 8.210 nan 0.000 0.408 74 F N 1.171 121.048 119.950 -0.123 0.000 2.365 74 F HA -0.096 4.431 4.527 -0.000 0.000 0.300 74 F C 2.677 178.466 175.800 -0.019 0.000 1.090 74 F CA 0.890 58.869 58.000 -0.035 0.000 1.408 74 F CB -0.860 38.207 39.000 0.112 0.000 1.060 74 F HN 0.079 nan 8.300 nan 0.000 0.534 75 R N 0.093 120.685 120.500 0.153 0.000 2.066 75 R HA -0.114 4.226 4.340 0.000 0.000 0.232 75 R C 2.131 178.435 176.300 0.006 0.000 1.131 75 R CA 1.591 57.737 56.100 0.077 0.000 0.955 75 R CB -0.432 29.895 30.300 0.044 0.000 0.851 75 R HN 0.131 nan 8.270 nan 0.000 0.432 76 V N 2.011 121.912 119.914 -0.021 0.000 2.343 76 V HA -0.259 3.861 4.120 0.000 0.000 0.247 76 V C 1.954 177.973 176.094 -0.124 0.000 1.051 76 V CA 1.898 64.156 62.300 -0.070 0.000 1.036 76 V CB -0.712 31.066 31.823 -0.074 0.000 0.654 76 V HN 0.400 nan 8.190 nan 0.000 0.451 77 N N 0.374 118.990 118.700 -0.139 0.000 2.069 77 N HA -0.150 4.590 4.740 0.000 0.000 0.191 77 N C 1.784 177.118 175.510 -0.292 0.000 1.031 77 N CA 1.462 54.360 53.050 -0.254 0.000 0.852 77 N CB -0.555 37.716 38.487 -0.360 0.000 1.018 77 N HN 0.398 nan 8.380 nan 0.000 0.423 78 L N 0.624 121.732 121.223 -0.192 0.000 2.079 78 L HA -0.134 4.206 4.340 0.000 0.000 0.210 78 L C 2.570 179.338 176.870 -0.170 0.000 1.081 78 L CA 1.052 55.804 54.840 -0.147 0.000 0.752 78 L CB -0.248 41.816 42.059 0.008 0.000 0.896 78 L HN 0.185 nan 8.230 nan 0.000 0.433 79 R N -0.643 119.767 120.500 -0.149 0.000 2.115 79 R HA -0.118 4.222 4.340 0.000 0.000 0.226 79 R C 2.104 178.256 176.300 -0.247 0.000 1.100 79 R CA 1.667 57.675 56.100 -0.153 0.000 0.980 79 R CB -0.089 30.145 30.300 -0.111 0.000 0.875 79 R HN 0.254 nan 8.270 nan 0.000 0.445 80 T N 1.298 115.657 114.554 -0.324 0.000 2.812 80 T HA -0.040 4.310 4.350 0.000 0.000 0.264 80 T C 1.771 176.038 174.700 -0.722 0.000 1.042 80 T CA 0.977 62.775 62.100 -0.503 0.000 1.140 80 T CB -0.089 68.501 68.868 -0.463 0.000 0.870 80 T HN 0.153 nan 8.240 nan 0.000 0.445 81 L N 0.424 121.288 121.223 -0.597 0.000 2.127 81 L HA -0.056 4.284 4.340 0.000 0.000 0.211 81 L C 2.780 179.445 176.870 -0.342 0.000 1.089 81 L CA 1.182 55.656 54.840 -0.610 0.000 0.757 81 L CB -0.364 41.035 42.059 -1.100 0.000 0.899 81 L HN 0.119 nan 8.230 nan 0.000 0.434 82 R N -0.502 119.816 120.500 -0.303 0.000 2.237 82 R HA -0.080 4.260 4.340 0.000 0.000 0.219 82 R C 2.162 178.395 176.300 -0.112 0.000 1.080 82 R CA 0.904 56.914 56.100 -0.151 0.000 0.995 82 R CB -0.191 30.016 30.300 -0.155 0.000 0.875 82 R HN 0.415 nan 8.270 nan 0.000 0.462 83 G N -1.122 107.530 108.800 -0.247 0.000 2.459 83 G HA2 -0.183 3.777 3.960 0.000 0.000 0.213 83 G HA3 -0.183 3.777 3.960 0.000 0.000 0.213 83 G C 1.022 175.855 174.900 -0.112 0.000 1.155 83 G CA 0.037 45.019 45.100 -0.197 0.000 0.811 83 G HN 0.319 nan 8.290 nan 0.000 0.534 84 Y N -0.365 119.851 120.300 -0.139 0.000 2.224 84 Y HA 0.012 4.562 4.550 0.000 0.000 0.289 84 Y C 0.873 176.540 175.900 -0.388 0.000 1.146 84 Y CA -0.067 57.877 58.100 -0.260 0.000 1.182 84 Y CB -0.163 38.100 38.460 -0.328 0.000 0.983 84 Y HN 0.078 nan 8.280 nan 0.000 0.524 85 Y N 0.392 120.765 120.300 0.121 0.000 2.354 85 Y HA 0.176 4.725 4.550 -0.000 0.000 0.322 85 Y C 0.296 176.223 175.900 0.045 0.000 1.253 85 Y CA -1.249 56.913 58.100 0.105 0.000 1.272 85 Y CB 0.409 38.959 38.460 0.150 0.000 1.255 85 Y HN -0.066 nan 8.280 nan 0.000 0.500 86 N N 2.882 121.685 118.700 0.171 0.000 3.234 86 N HA 0.128 4.868 4.740 0.000 0.000 0.272 86 N C -1.120 174.440 175.510 0.084 0.000 1.254 86 N CA -0.172 52.929 53.050 0.085 0.000 1.087 86 N CB 0.361 38.887 38.487 0.065 0.000 1.356 86 N HN 0.671 nan 8.380 nan 0.000 0.511 87 Q N 0.189 120.031 119.800 0.070 0.000 2.309 87 Q HA 0.394 4.734 4.340 0.000 0.000 0.264 87 Q C 0.166 176.190 176.000 0.039 0.000 1.008 87 Q CA -0.702 55.139 55.803 0.062 0.000 0.853 87 Q CB 1.850 30.601 28.738 0.021 0.000 1.314 87 Q HN 0.413 nan 8.270 nan 0.000 0.448 88 S N 0.717 116.456 115.700 0.065 0.000 2.713 88 S HA 0.230 4.700 4.470 0.000 0.000 0.277 88 S C 0.398 175.044 174.600 0.077 0.000 1.168 88 S CA -0.748 57.484 58.200 0.052 0.000 0.994 88 S CB 0.841 64.071 63.200 0.050 0.000 1.054 88 S HN 0.665 nan 8.310 nan 0.000 0.555 89 E N 0.106 120.342 120.200 0.061 0.000 2.416 89 E HA 0.171 4.521 4.350 0.000 0.000 0.189 89 E C 1.711 178.358 176.600 0.079 0.000 1.091 89 E CA 0.140 56.587 56.400 0.078 0.000 0.889 89 E CB -0.325 29.404 29.700 0.048 0.000 1.015 89 E HN 0.678 nan 8.360 nan 0.000 0.479 90 A N 1.202 124.069 122.820 0.078 0.000 1.865 90 A HA -0.061 4.259 4.320 0.000 0.000 0.217 90 A C 1.469 179.076 177.584 0.039 0.000 1.191 90 A CA 1.614 53.682 52.037 0.053 0.000 0.623 90 A CB -0.469 18.561 19.000 0.050 0.000 0.826 90 A HN 0.333 nan 8.150 nan 0.000 0.444 91 G N -1.637 107.195 108.800 0.053 0.000 2.601 91 G HA2 0.472 4.432 3.960 0.000 0.000 0.317 91 G HA3 0.472 4.432 3.960 0.000 0.000 0.317 91 G C -0.097 174.728 174.900 -0.124 0.000 1.246 91 G CA 0.398 45.459 45.100 -0.065 0.000 1.012 91 G HN 0.824 nan 8.290 nan 0.000 0.494 92 S N -1.066 114.490 115.700 -0.239 0.000 2.617 92 S HA 0.639 5.109 4.470 0.000 0.000 0.283 92 S C -0.570 173.733 174.600 -0.495 0.000 1.189 92 S CA -0.677 57.404 58.200 -0.198 0.000 1.036 92 S CB 1.090 64.238 63.200 -0.086 0.000 1.014 92 S HN 0.625 nan 8.310 nan 0.000 0.522 93 H N 0.468 119.543 119.070 0.008 0.000 2.821 93 H HA 0.483 5.039 4.556 0.000 0.000 0.373 93 H C -0.765 174.578 175.328 0.024 0.000 1.165 93 H CA -0.657 55.373 56.048 -0.029 0.000 1.154 93 H CB 2.052 31.837 29.762 0.039 0.000 1.765 93 H HN 0.681 nan 8.280 nan 0.000 0.549 94 T N 2.496 117.099 114.554 0.083 0.000 2.807 94 T HA 0.298 4.648 4.350 0.000 0.000 0.279 94 T C -0.386 174.437 174.700 0.204 0.000 0.993 94 T CA -0.679 61.496 62.100 0.124 0.000 0.970 94 T CB 1.313 70.221 68.868 0.066 0.000 0.950 94 T HN 0.185 nan 8.240 nan 0.000 0.441 95 L N 3.687 125.044 121.223 0.223 0.000 2.319 95 L HA 0.516 4.856 4.340 0.000 0.000 0.281 95 L C -0.507 176.523 176.870 0.266 0.000 1.005 95 L CA -0.142 54.802 54.840 0.174 0.000 0.828 95 L CB 1.263 43.276 42.059 -0.077 0.000 1.227 95 L HN 0.610 nan 8.230 nan 0.000 0.415 96 Q N 3.419 123.403 119.800 0.307 0.000 2.257 96 Q HA 0.525 4.865 4.340 0.000 0.000 0.262 96 Q C -1.869 174.451 176.000 0.534 0.000 0.997 96 Q CA -0.500 55.544 55.803 0.402 0.000 0.873 96 Q CB 2.496 31.419 28.738 0.308 0.000 1.312 96 Q HN 0.683 nan 8.270 nan 0.000 0.450 97 W N 4.650 126.141 121.300 0.319 0.000 3.259 97 W HA 0.524 5.184 4.660 -0.000 0.000 0.331 97 W C -1.861 174.760 176.519 0.171 0.000 1.144 97 W CA -0.732 56.701 57.345 0.145 0.000 1.227 97 W CB 1.174 30.807 29.460 0.288 0.000 1.371 97 W HN 0.656 nan 8.180 nan 0.000 0.491 98 M N 5.096 124.691 119.600 -0.007 0.000 2.593 98 M HA 0.769 5.249 4.480 0.000 0.000 0.290 98 M C -1.909 174.262 176.300 -0.215 0.000 1.244 98 M CA -0.729 54.413 55.300 -0.264 0.000 0.857 98 M CB 3.158 35.702 32.600 -0.093 0.000 1.738 98 M HN 0.612 nan 8.290 nan 0.000 0.461 99 H N -0.587 118.293 119.070 -0.317 0.000 3.112 99 H HA 0.917 5.473 4.556 -0.000 0.000 0.347 99 H C -1.370 173.585 175.328 -0.622 0.000 1.188 99 H CA -0.351 55.407 56.048 -0.483 0.000 1.240 99 H CB 1.257 30.802 29.762 -0.361 0.000 1.920 99 H HN 1.182 nan 8.280 nan 0.000 0.535 100 G N -0.368 107.831 108.800 -1.002 0.000 2.559 100 G HA2 0.515 4.475 3.960 0.000 0.000 0.291 100 G HA3 0.515 4.475 3.960 0.000 0.000 0.291 100 G C -1.190 173.528 174.900 -0.302 0.000 1.424 100 G CA -0.461 44.406 45.100 -0.389 0.000 0.786 100 G HN 1.377 nan 8.290 nan 0.000 0.485 101 c N -0.816 117.792 118.600 0.013 0.000 2.563 101 c HA 0.925 5.495 4.570 0.000 0.000 0.314 101 c C -0.522 173.622 174.090 0.090 0.000 1.199 101 c CA -1.050 55.334 56.329 0.092 0.000 1.564 101 c CB 1.114 43.708 42.510 0.140 0.000 2.173 101 c HN 0.814 nan 8.230 nan 0.000 0.485 102 E N 1.959 122.160 120.200 0.001 0.000 2.210 102 E HA 0.557 4.907 4.350 0.000 0.000 0.266 102 E C -1.005 175.525 176.600 -0.117 0.000 0.883 102 E CA -0.460 55.926 56.400 -0.023 0.000 0.761 102 E CB 1.975 31.665 29.700 -0.018 0.000 1.156 102 E HN 0.650 nan 8.360 nan 0.000 0.412 103 L N 2.036 123.245 121.223 -0.024 0.000 2.334 103 L HA 0.443 4.783 4.340 0.000 0.000 0.277 103 L C 0.953 177.807 176.870 -0.026 0.000 1.075 103 L CA -0.643 54.192 54.840 -0.009 0.000 0.804 103 L CB 0.886 42.992 42.059 0.079 0.000 1.174 103 L HN 0.625 nan 8.230 nan 0.000 0.438 104 G N 1.869 110.649 108.800 -0.034 0.000 2.599 104 G HA2 0.237 4.197 3.960 0.000 0.000 0.264 104 G HA3 0.237 4.197 3.960 0.000 0.000 0.264 104 G C -1.806 173.097 174.900 0.005 0.000 1.200 104 G CA -0.961 44.122 45.100 -0.029 0.000 0.896 104 G HN 0.426 nan 8.290 nan 0.000 0.536 105 P HA -0.160 nan 4.420 nan 0.000 0.216 105 P C 1.262 178.578 177.300 0.027 0.000 1.157 105 P CA 1.791 64.891 63.100 -0.000 0.000 0.880 105 P CB -0.044 31.647 31.700 -0.015 0.000 0.791 106 D N -1.513 118.903 120.400 0.027 0.000 2.411 106 D HA -0.165 4.475 4.640 0.000 0.000 0.226 106 D C 0.423 176.763 176.300 0.067 0.000 0.988 106 D CA 0.417 54.439 54.000 0.036 0.000 0.938 106 D CB -0.572 40.248 40.800 0.032 0.000 0.883 106 D HN -0.040 nan 8.370 nan 0.000 0.525 107 R N -1.158 119.405 120.500 0.105 0.000 3.854 107 R HA -0.160 4.180 4.340 0.000 0.000 0.352 107 R C -0.522 175.934 176.300 0.261 0.000 1.156 107 R CA 0.985 57.208 56.100 0.205 0.000 0.917 107 R CB -2.788 27.601 30.300 0.148 0.000 1.471 107 R HN 0.694 nan 8.270 nan 0.000 0.521 108 R N -1.697 118.901 120.500 0.163 0.000 2.867 108 R HA 0.572 4.912 4.340 0.000 0.000 0.268 108 R C -0.093 176.293 176.300 0.143 0.000 1.014 108 R CA -1.015 55.190 56.100 0.176 0.000 0.946 108 R CB 0.555 30.946 30.300 0.151 0.000 1.208 108 R HN -0.127 nan 8.270 nan 0.000 0.477 109 F N 1.938 121.905 119.950 0.027 0.000 2.579 109 F HA -0.079 4.447 4.527 -0.001 0.000 0.397 109 F C 0.420 176.229 175.800 0.017 0.000 1.027 109 F CA 0.254 58.259 58.000 0.008 0.000 1.217 109 F CB 0.612 39.608 39.000 -0.005 0.000 0.986 109 F HN 0.621 nan 8.300 nan 0.000 0.551 110 L N 5.869 126.602 121.223 -0.816 0.000 2.624 110 L HA 0.419 4.759 4.340 0.000 0.000 0.222 110 L C 0.039 176.400 176.870 -0.848 0.000 1.046 110 L CA 0.674 55.150 54.840 -0.607 0.000 0.872 110 L CB -0.147 41.744 42.059 -0.280 0.000 1.190 110 L HN 0.749 nan 8.230 nan 0.000 0.487 111 R N -1.191 118.621 120.500 -1.146 0.000 2.709 111 R HA 0.578 4.918 4.340 0.000 0.000 0.270 111 R C -1.527 174.593 176.300 -0.300 0.000 1.038 111 R CA -0.267 55.466 56.100 -0.611 0.000 0.872 111 R CB 0.836 31.020 30.300 -0.193 0.000 1.259 111 R HN 0.086 nan 8.270 nan 0.000 0.473 112 G N 1.451 110.335 108.800 0.140 0.000 2.659 112 G HA2 0.652 4.612 3.960 0.000 0.000 0.296 112 G HA3 0.652 4.612 3.960 0.000 0.000 0.296 112 G C -2.004 173.030 174.900 0.222 0.000 1.369 112 G CA -0.627 44.615 45.100 0.236 0.000 0.937 112 G HN 0.626 nan 8.290 nan 0.000 0.485 113 Y N -1.470 118.916 120.300 0.144 0.000 2.597 113 Y HA 0.865 5.415 4.550 -0.000 0.000 0.340 113 Y C -0.890 175.109 175.900 0.165 0.000 1.097 113 Y CA -1.547 56.624 58.100 0.118 0.000 1.037 113 Y CB 2.110 40.621 38.460 0.086 0.000 1.305 113 Y HN 0.668 nan 8.280 nan 0.000 0.463 114 E N 1.710 122.103 120.200 0.321 0.000 2.397 114 E HA 0.407 4.757 4.350 0.000 0.000 0.293 114 E C -2.032 174.839 176.600 0.453 0.000 0.930 114 E CA -0.629 55.981 56.400 0.351 0.000 0.793 114 E CB 1.857 31.777 29.700 0.367 0.000 1.259 114 E HN 0.823 nan 8.360 nan 0.000 0.406 115 Q N 2.473 122.521 119.800 0.412 0.000 2.511 115 Q HA 0.556 4.896 4.340 0.000 0.000 0.289 115 Q C -1.213 174.925 176.000 0.230 0.000 1.021 115 Q CA -0.974 55.075 55.803 0.410 0.000 0.785 115 Q CB 1.847 30.810 28.738 0.375 0.000 1.472 115 Q HN 0.299 nan 8.270 nan 0.000 0.411 116 F N 0.202 120.444 119.950 0.487 0.000 2.532 116 F HA 0.813 5.340 4.527 -0.000 0.000 0.321 116 F C -0.401 175.617 175.800 0.363 0.000 1.089 116 F CA -0.748 57.490 58.000 0.397 0.000 0.926 116 F CB 2.401 41.574 39.000 0.288 0.000 1.168 116 F HN 0.708 nan 8.300 nan 0.000 0.459 117 A N 2.359 125.471 122.820 0.487 0.000 2.393 117 A HA 0.692 5.012 4.320 0.000 0.000 0.306 117 A C -2.353 175.429 177.584 0.330 0.000 1.050 117 A CA -0.619 51.650 52.037 0.386 0.000 0.724 117 A CB 1.137 20.314 19.000 0.294 0.000 1.248 117 A HN 0.653 nan 8.150 nan 0.000 0.424 118 Y N 1.644 122.012 120.300 0.113 0.000 2.341 118 Y HA 0.418 4.968 4.550 -0.000 0.000 0.338 118 Y C -0.105 175.791 175.900 -0.008 0.000 0.965 118 Y CA -1.068 57.016 58.100 -0.027 0.000 1.108 118 Y CB 1.027 39.372 38.460 -0.191 0.000 1.180 118 Y HN 0.883 nan 8.280 nan 0.000 0.458 119 D N 4.685 124.898 120.400 -0.312 0.000 2.692 119 D HA -0.194 4.447 4.640 0.000 0.000 0.233 119 D C 1.201 177.432 176.300 -0.115 0.000 1.172 119 D CA 1.907 55.722 54.000 -0.308 0.000 0.636 119 D CB -1.075 39.397 40.800 -0.546 0.000 1.028 119 D HN 1.227 nan 8.370 nan 0.000 0.419 120 G N -0.881 107.916 108.800 -0.005 0.000 2.179 120 G HA2 -0.373 3.587 3.960 0.000 0.000 0.260 120 G HA3 -0.373 3.587 3.960 0.000 0.000 0.260 120 G C 0.340 175.284 174.900 0.073 0.000 0.977 120 G CA 0.817 45.941 45.100 0.040 0.000 0.641 120 G HN 0.495 nan 8.290 nan 0.000 0.533 121 K N 0.740 121.199 120.400 0.098 0.000 2.259 121 K HA 0.495 4.815 4.320 0.000 0.000 0.252 121 K C -0.551 176.183 176.600 0.224 0.000 0.936 121 K CA -0.954 55.415 56.287 0.137 0.000 0.810 121 K CB 1.153 33.729 32.500 0.128 0.000 1.143 121 K HN 0.057 nan 8.250 nan 0.000 0.427 122 D N 1.430 121.958 120.400 0.213 0.000 2.506 122 D HA -0.098 4.542 4.640 0.000 0.000 0.234 122 D C -0.108 176.392 176.300 0.333 0.000 1.143 122 D CA 0.836 54.991 54.000 0.258 0.000 0.871 122 D CB 0.420 41.335 40.800 0.192 0.000 1.190 122 D HN 0.526 nan 8.370 nan 0.000 0.459 123 Y N 1.524 121.970 120.300 0.243 0.000 2.846 123 Y HA 0.297 4.847 4.550 0.000 0.000 0.258 123 Y C -0.638 175.387 175.900 0.208 0.000 1.077 123 Y CA -0.194 58.044 58.100 0.231 0.000 1.270 123 Y CB 0.668 39.274 38.460 0.244 0.000 1.476 123 Y HN 0.321 nan 8.280 nan 0.000 0.460 124 L N 1.082 122.525 121.223 0.365 0.000 2.493 124 L HA 0.531 4.871 4.340 0.000 0.000 0.265 124 L C -1.342 175.867 176.870 0.566 0.000 0.954 124 L CA -0.141 54.897 54.840 0.330 0.000 0.844 124 L CB 2.233 44.451 42.059 0.266 0.000 1.302 124 L HN 0.065 nan 8.230 nan 0.000 0.405 125 T N 4.299 119.141 114.554 0.480 0.000 2.856 125 T HA 0.548 4.898 4.350 0.000 0.000 0.283 125 T C -0.895 174.046 174.700 0.402 0.000 1.008 125 T CA -0.478 61.895 62.100 0.455 0.000 0.997 125 T CB 1.669 70.694 68.868 0.262 0.000 0.992 125 T HN 0.471 nan 8.240 nan 0.000 0.454 126 L N 3.733 125.053 121.223 0.162 0.000 2.380 126 L HA 0.378 4.718 4.340 0.000 0.000 0.273 126 L C 0.151 176.935 176.870 -0.144 0.000 1.138 126 L CA -0.311 54.258 54.840 -0.450 0.000 0.832 126 L CB 0.180 41.875 42.059 -0.607 0.000 1.124 126 L HN 0.490 nan 8.230 nan 0.000 0.454 127 N N 2.788 121.379 118.700 -0.180 0.000 2.444 127 N HA -0.036 4.704 4.740 0.000 0.000 0.255 127 N C 0.776 176.262 175.510 -0.039 0.000 1.255 127 N CA -0.186 52.825 53.050 -0.065 0.000 0.933 127 N CB 0.614 39.065 38.487 -0.060 0.000 1.143 127 N HN 0.653 nan 8.380 nan 0.000 0.453 128 E N 0.901 121.104 120.200 0.005 0.000 2.130 128 E HA -0.232 4.118 4.350 0.000 0.000 0.196 128 E C 0.602 177.221 176.600 0.032 0.000 0.998 128 E CA 1.651 58.070 56.400 0.031 0.000 0.806 128 E CB -0.125 29.594 29.700 0.032 0.000 0.738 128 E HN 0.678 nan 8.360 nan 0.000 0.459 129 D N -0.313 120.092 120.400 0.007 0.000 2.349 129 D HA -0.109 4.531 4.640 0.000 0.000 0.224 129 D C 0.893 177.184 176.300 -0.016 0.000 1.029 129 D CA 0.318 54.324 54.000 0.010 0.000 0.879 129 D CB -0.281 40.520 40.800 0.002 0.000 0.906 129 D HN 0.407 nan 8.370 nan 0.000 0.528 130 L N -1.521 119.667 121.223 -0.058 0.000 4.429 130 L HA -0.285 4.055 4.340 0.000 0.000 0.422 130 L C 1.269 178.053 176.870 -0.143 0.000 1.149 130 L CA 0.487 55.258 54.840 -0.114 0.000 0.972 130 L CB -1.217 40.815 42.059 -0.045 0.000 2.059 130 L HN 0.194 nan 8.230 nan 0.000 0.870 131 R N 0.057 120.485 120.500 -0.119 0.000 2.189 131 R HA 0.211 4.551 4.340 0.000 0.000 0.203 131 R C 1.093 177.327 176.300 -0.110 0.000 1.012 131 R CA 1.186 57.231 56.100 -0.091 0.000 1.015 131 R CB 0.570 30.840 30.300 -0.050 0.000 0.938 131 R HN 0.635 nan 8.270 nan 0.000 0.472 132 S N -1.389 114.208 115.700 -0.171 0.000 2.656 132 S HA 0.513 4.983 4.470 0.000 0.000 0.273 132 S C -1.511 172.918 174.600 -0.284 0.000 1.168 132 S CA -1.105 57.007 58.200 -0.146 0.000 0.817 132 S CB 1.173 64.376 63.200 0.006 0.000 1.146 132 S HN 0.167 nan 8.310 nan 0.000 0.475 133 W N 0.547 121.878 121.300 0.051 0.000 2.516 133 W HA 0.670 5.330 4.660 0.001 0.000 0.343 133 W C -0.172 176.366 176.519 0.032 0.000 1.094 133 W CA -0.367 57.017 57.345 0.064 0.000 1.250 133 W CB 1.693 31.192 29.460 0.064 0.000 1.308 133 W HN 0.614 nan 8.180 nan 0.000 0.588 134 T N 2.108 116.825 114.554 0.272 0.000 2.809 134 T HA 0.513 4.863 4.350 0.000 0.000 0.284 134 T C -0.247 174.510 174.700 0.095 0.000 0.992 134 T CA -0.635 61.547 62.100 0.136 0.000 0.957 134 T CB 1.043 69.967 68.868 0.093 0.000 0.942 134 T HN 0.530 nan 8.240 nan 0.000 0.439 135 A N 3.379 126.203 122.820 0.006 0.000 2.489 135 A HA 0.362 4.682 4.320 0.000 0.000 0.289 135 A C 0.615 178.163 177.584 -0.061 0.000 1.216 135 A CA -0.366 51.608 52.037 -0.105 0.000 0.883 135 A CB -0.513 18.380 19.000 -0.179 0.000 1.110 135 A HN 0.761 nan 8.150 nan 0.000 0.523 136 V N 3.752 123.643 119.914 -0.039 0.000 2.153 136 V HA 0.371 4.491 4.120 0.000 0.000 0.250 136 V C -0.305 175.788 176.094 -0.001 0.000 1.334 136 V CA -0.170 62.142 62.300 0.021 0.000 1.249 136 V CB -1.670 30.208 31.823 0.092 0.000 1.371 136 V HN 0.944 nan 8.190 nan 0.000 0.498 137 D N 1.169 121.555 120.400 -0.023 0.000 3.087 137 D HA -0.037 4.603 4.640 0.000 0.000 0.308 137 D C 0.571 176.827 176.300 -0.072 0.000 1.218 137 D CA 0.396 54.385 54.000 -0.019 0.000 0.696 137 D CB 0.412 41.202 40.800 -0.017 0.000 1.295 137 D HN 0.463 nan 8.370 nan 0.000 0.467 138 T N -2.618 111.888 114.554 -0.080 0.000 3.186 138 T HA 0.420 4.770 4.350 0.000 0.000 0.292 138 T C 1.100 175.707 174.700 -0.154 0.000 0.915 138 T CA 1.220 63.256 62.100 -0.108 0.000 0.902 138 T CB 0.094 68.925 68.868 -0.061 0.000 1.192 138 T HN 0.494 nan 8.240 nan 0.000 0.563 139 A N 0.874 123.604 122.820 -0.151 0.000 2.119 139 A HA 0.691 5.011 4.320 0.000 0.000 0.216 139 A C 2.282 179.656 177.584 -0.350 0.000 1.152 139 A CA 1.040 52.936 52.037 -0.235 0.000 0.708 139 A CB -0.682 18.172 19.000 -0.244 0.000 0.805 139 A HN 0.818 nan 8.150 nan 0.000 0.460 140 A N -0.939 121.623 122.820 -0.431 0.000 2.278 140 A HA 0.134 4.454 4.320 0.000 0.000 0.212 140 A C 1.743 179.029 177.584 -0.496 0.000 1.213 140 A CA 0.523 52.115 52.037 -0.742 0.000 0.840 140 A CB -0.337 17.867 19.000 -1.328 0.000 0.866 140 A HN 0.608 nan 8.150 nan 0.000 0.489 141 Q N -0.239 119.342 119.800 -0.365 0.000 2.050 141 Q HA -0.134 4.206 4.340 0.000 0.000 0.202 141 Q C 1.679 177.529 176.000 -0.251 0.000 0.980 141 Q CA 1.620 57.272 55.803 -0.251 0.000 0.840 141 Q CB -0.259 28.366 28.738 -0.187 0.000 0.898 141 Q HN 0.774 nan 8.270 nan 0.000 0.424 142 I N 0.173 120.540 120.570 -0.338 0.000 2.335 142 I HA -0.275 3.895 4.170 0.000 0.000 0.251 142 I C 2.162 178.130 176.117 -0.249 0.000 1.129 142 I CA 0.837 61.966 61.300 -0.285 0.000 1.402 142 I CB -0.164 37.630 38.000 -0.343 0.000 1.069 142 I HN 0.097 nan 8.210 nan 0.000 0.424 143 S N -0.075 115.437 115.700 -0.314 0.000 2.387 143 S HA -0.188 4.282 4.470 0.000 0.000 0.226 143 S C 1.922 176.396 174.600 -0.210 0.000 1.026 143 S CA 1.080 59.159 58.200 -0.202 0.000 0.972 143 S CB -0.179 62.952 63.200 -0.116 0.000 0.814 143 S HN 0.480 nan 8.310 nan 0.000 0.477 144 E N 1.260 121.344 120.200 -0.193 0.000 2.028 144 E HA -0.260 4.090 4.350 0.000 0.000 0.191 144 E C 2.117 178.685 176.600 -0.054 0.000 0.988 144 E CA 1.483 57.827 56.400 -0.094 0.000 0.799 144 E CB -0.112 29.548 29.700 -0.067 0.000 0.755 144 E HN 0.581 nan 8.360 nan 0.000 0.447 145 Q N 1.023 120.779 119.800 -0.073 0.000 2.230 145 Q HA -0.129 4.211 4.340 0.000 0.000 0.202 145 Q C 1.887 177.863 176.000 -0.040 0.000 0.963 145 Q CA 1.607 57.385 55.803 -0.042 0.000 0.866 145 Q CB -0.274 28.435 28.738 -0.048 0.000 0.931 145 Q HN 0.121 nan 8.270 nan 0.000 0.452 146 K N 0.149 120.507 120.400 -0.070 0.000 2.103 146 K HA 0.017 4.337 4.320 0.000 0.000 0.204 146 K C 1.638 178.197 176.600 -0.069 0.000 1.052 146 K CA 1.344 57.591 56.287 -0.067 0.000 0.945 146 K CB 0.021 32.469 32.500 -0.086 0.000 0.722 146 K HN 0.281 nan 8.250 nan 0.000 0.443 147 S N 1.113 116.744 115.700 -0.115 0.000 2.425 147 S HA 0.009 4.479 4.470 0.000 0.000 0.225 147 S C 1.445 176.084 174.600 0.065 0.000 1.024 147 S CA 0.536 58.656 58.200 -0.133 0.000 0.951 147 S CB -0.150 62.761 63.200 -0.482 0.000 0.796 147 S HN 0.348 nan 8.310 nan 0.000 0.498 148 N N 1.917 120.680 118.700 0.106 0.000 2.216 148 N HA -0.043 4.697 4.740 0.000 0.000 0.183 148 N C 0.998 176.558 175.510 0.083 0.000 1.017 148 N CA 1.061 54.205 53.050 0.156 0.000 0.861 148 N CB -0.399 38.166 38.487 0.130 0.000 0.986 148 N HN 0.302 nan 8.380 nan 0.000 0.428 149 D N 0.767 121.193 120.400 0.042 0.000 2.144 149 D HA -0.010 4.630 4.640 0.000 0.000 0.200 149 D C 1.558 177.876 176.300 0.030 0.000 0.978 149 D CA 0.792 54.807 54.000 0.026 0.000 0.833 149 D CB -0.251 40.554 40.800 0.008 0.000 0.961 149 D HN 0.209 nan 8.370 nan 0.000 0.470 150 A N -0.223 122.616 122.820 0.032 0.000 2.206 150 A HA 0.092 4.412 4.320 0.000 0.000 0.211 150 A C 1.180 178.805 177.584 0.069 0.000 1.158 150 A CA 1.103 53.168 52.037 0.047 0.000 0.761 150 A CB -0.135 18.888 19.000 0.037 0.000 0.801 150 A HN 0.054 nan 8.150 nan 0.000 0.473 151 S N -1.090 114.650 115.700 0.067 0.000 3.672 151 S HA -0.163 4.307 4.470 0.000 0.000 0.319 151 S C 0.912 175.508 174.600 -0.006 0.000 1.151 151 S CA 0.926 59.147 58.200 0.036 0.000 0.911 151 S CB -1.645 61.555 63.200 0.000 0.000 0.939 151 S HN 0.719 nan 8.310 nan 0.000 0.524 152 E N 0.475 120.760 120.200 0.142 0.000 2.209 152 E HA -0.147 4.203 4.350 0.000 0.000 0.196 152 E C 2.355 179.164 176.600 0.349 0.000 0.993 152 E CA 1.167 57.718 56.400 0.252 0.000 0.819 152 E CB -0.587 29.253 29.700 0.234 0.000 0.745 152 E HN 0.822 nan 8.360 nan 0.000 0.477 153 A N 1.588 124.656 122.820 0.413 0.000 1.917 153 A HA -0.273 4.047 4.320 0.000 0.000 0.219 153 A C 2.130 179.727 177.584 0.021 0.000 1.182 153 A CA 1.947 54.083 52.037 0.165 0.000 0.633 153 A CB -0.468 18.498 19.000 -0.056 0.000 0.819 153 A HN 0.125 nan 8.150 nan 0.000 0.448 154 E N -0.325 119.815 120.200 -0.100 0.000 2.085 154 E HA -0.193 4.157 4.350 0.000 0.000 0.194 154 E C 1.672 178.203 176.600 -0.114 0.000 0.994 154 E CA 1.938 58.245 56.400 -0.154 0.000 0.801 154 E CB -0.431 29.113 29.700 -0.261 0.000 0.743 154 E HN 0.863 nan 8.360 nan 0.000 0.453 155 H N -0.936 118.211 119.070 0.129 0.000 2.363 155 H HA 0.003 4.559 4.556 0.001 0.000 0.301 155 H C 1.914 177.338 175.328 0.161 0.000 1.074 155 H CA 1.185 57.308 56.048 0.125 0.000 1.354 155 H CB 0.123 29.955 29.762 0.117 0.000 1.397 155 H HN 0.070 nan 8.280 nan 0.000 0.516 156 Q N 0.679 120.658 119.800 0.299 0.000 2.224 156 Q HA -0.096 4.244 4.340 0.000 0.000 0.203 156 Q C 2.183 178.291 176.000 0.180 0.000 0.970 156 Q CA 0.871 56.846 55.803 0.287 0.000 0.865 156 Q CB -0.123 28.836 28.738 0.368 0.000 0.922 156 Q HN 0.473 nan 8.270 nan 0.000 0.445 157 R N 0.274 120.821 120.500 0.079 0.000 2.075 157 R HA -0.040 4.300 4.340 0.000 0.000 0.232 157 R C 2.135 178.419 176.300 -0.026 0.000 1.126 157 R CA 1.126 57.223 56.100 -0.005 0.000 0.963 157 R CB -0.114 30.159 30.300 -0.044 0.000 0.858 157 R HN 0.220 nan 8.270 nan 0.000 0.435 158 A N 0.184 123.020 122.820 0.027 0.000 1.883 158 A HA -0.243 4.077 4.320 0.000 0.000 0.217 158 A C 2.015 179.615 177.584 0.026 0.000 1.186 158 A CA 1.500 53.548 52.037 0.017 0.000 0.624 158 A CB -0.942 18.104 19.000 0.076 0.000 0.822 158 A HN 0.618 nan 8.150 nan 0.000 0.444 159 Y N 0.508 120.811 120.300 0.004 0.000 2.145 159 Y HA -0.151 4.400 4.550 0.000 0.000 0.286 159 Y C 1.917 177.804 175.900 -0.022 0.000 1.145 159 Y CA 1.870 59.968 58.100 -0.002 0.000 1.148 159 Y CB -0.366 38.081 38.460 -0.021 0.000 0.981 159 Y HN 0.203 nan 8.280 nan 0.000 0.507 160 L N -0.017 121.090 121.223 -0.194 0.000 2.093 160 L HA -0.173 4.167 4.340 0.000 0.000 0.208 160 L C 2.162 178.864 176.870 -0.280 0.000 1.085 160 L CA 1.762 56.465 54.840 -0.229 0.000 0.755 160 L CB -0.436 41.630 42.059 0.011 0.000 0.904 160 L HN 0.289 nan 8.230 nan 0.000 0.435 161 E N -1.141 118.789 120.200 -0.450 0.000 2.385 161 E HA -0.111 4.239 4.350 0.000 0.000 0.194 161 E C 1.097 177.450 176.600 -0.413 0.000 1.013 161 E CA 0.396 56.297 56.400 -0.833 0.000 0.866 161 E CB 0.368 29.593 29.700 -0.791 0.000 0.832 161 E HN 0.389 nan 8.360 nan 0.000 0.500 162 D N -0.511 119.736 120.400 -0.254 0.000 3.203 162 D HA 0.028 4.668 4.640 0.000 0.000 0.249 162 D C 1.801 178.047 176.300 -0.090 0.000 1.522 162 D CA 0.901 54.819 54.000 -0.137 0.000 1.248 162 D CB -0.037 40.711 40.800 -0.087 0.000 1.126 162 D HN -0.150 nan 8.370 nan 0.000 0.326 163 T N 0.357 114.867 114.554 -0.074 0.000 2.720 163 T HA -0.164 4.186 4.350 0.000 0.000 0.268 163 T C 2.110 176.855 174.700 0.075 0.000 1.037 163 T CA 1.424 63.572 62.100 0.081 0.000 1.144 163 T CB -0.709 68.271 68.868 0.186 0.000 0.864 163 T HN 0.291 nan 8.240 nan 0.000 0.444 164 c N 1.237 119.633 118.600 -0.340 0.000 2.453 164 c HA -0.028 4.542 4.570 0.000 0.000 0.277 164 c C 2.780 176.853 174.090 -0.029 0.000 1.262 164 c CA 0.485 56.638 56.329 -0.293 0.000 1.718 164 c CB -1.260 40.871 42.510 -0.631 0.000 2.031 164 c HN 0.387 nan 8.230 nan 0.000 0.480 165 V N 1.324 121.195 119.914 -0.071 0.000 2.261 165 V HA -0.240 3.880 4.120 0.000 0.000 0.246 165 V C 2.562 178.579 176.094 -0.129 0.000 1.047 165 V CA 2.475 64.725 62.300 -0.083 0.000 1.015 165 V CB -1.049 30.756 31.823 -0.029 0.000 0.642 165 V HN 0.698 nan 8.190 nan 0.000 0.446 166 E N -0.860 119.307 120.200 -0.054 0.000 2.086 166 E HA -0.312 4.038 4.350 0.000 0.000 0.200 166 E C 2.047 178.539 176.600 -0.179 0.000 1.012 166 E CA 2.401 58.743 56.400 -0.097 0.000 0.812 166 E CB -0.296 29.321 29.700 -0.138 0.000 0.743 166 E HN 0.715 nan 8.360 nan 0.000 0.453 167 W N 0.358 121.587 121.300 -0.119 0.000 2.436 167 W HA -0.067 4.593 4.660 -0.000 0.000 0.284 167 W C 2.279 178.625 176.519 -0.289 0.000 1.225 167 W CA 0.378 57.577 57.345 -0.244 0.000 1.271 167 W CB -0.348 29.048 29.460 -0.107 0.000 1.114 167 W HN 0.232 nan 8.180 nan 0.000 0.559 168 L N 0.017 121.316 121.223 0.126 0.000 2.081 168 L HA -0.243 4.097 4.340 0.000 0.000 0.212 168 L C 1.978 178.837 176.870 -0.018 0.000 1.080 168 L CA 2.170 57.070 54.840 0.100 0.000 0.754 168 L CB -1.236 40.811 42.059 -0.021 0.000 0.893 168 L HN 0.143 nan 8.230 nan 0.000 0.433 169 H N -0.858 118.179 119.070 -0.054 0.000 2.363 169 H HA -0.061 4.494 4.556 -0.000 0.000 0.301 169 H C 2.077 177.301 175.328 -0.174 0.000 1.074 169 H CA 1.225 57.203 56.048 -0.115 0.000 1.354 169 H CB 0.118 29.811 29.762 -0.114 0.000 1.397 169 H HN 0.308 nan 8.280 nan 0.000 0.516 170 K N 0.322 120.630 120.400 -0.154 0.000 2.103 170 K HA -0.178 4.142 4.320 0.000 0.000 0.207 170 K C 1.593 178.114 176.600 -0.132 0.000 1.048 170 K CA 1.327 57.467 56.287 -0.245 0.000 0.930 170 K CB -0.093 32.116 32.500 -0.486 0.000 0.716 170 K HN 0.314 nan 8.250 nan 0.000 0.444 171 Y N 1.139 121.430 120.300 -0.016 0.000 2.220 171 Y HA -0.093 4.457 4.550 -0.000 0.000 0.291 171 Y C 2.110 177.790 175.900 -0.366 0.000 1.129 171 Y CA 0.614 58.647 58.100 -0.111 0.000 1.161 171 Y CB -0.599 37.780 38.460 -0.135 0.000 0.997 171 Y HN -0.056 nan 8.280 nan 0.000 0.522 172 L N -0.397 120.737 121.223 -0.147 0.000 2.042 172 L HA -0.231 4.109 4.340 0.000 0.000 0.210 172 L C 2.517 179.229 176.870 -0.264 0.000 1.076 172 L CA 1.737 56.410 54.840 -0.279 0.000 0.749 172 L CB -0.483 41.432 42.059 -0.240 0.000 0.893 172 L HN 0.124 nan 8.230 nan 0.000 0.432 173 E N 1.062 121.162 120.200 -0.166 0.000 2.023 173 E HA -0.248 4.103 4.350 0.000 0.000 0.196 173 E C 2.046 178.558 176.600 -0.146 0.000 1.003 173 E CA 1.708 58.025 56.400 -0.138 0.000 0.809 173 E CB -0.097 29.539 29.700 -0.107 0.000 0.755 173 E HN 0.242 nan 8.360 nan 0.000 0.449 174 K N -1.256 119.078 120.400 -0.110 0.000 2.286 174 K HA -0.074 4.246 4.320 0.000 0.000 0.203 174 K C 1.062 177.577 176.600 -0.142 0.000 1.045 174 K CA 1.104 57.381 56.287 -0.017 0.000 0.935 174 K CB -0.083 32.540 32.500 0.204 0.000 0.737 174 K HN 0.230 nan 8.250 nan 0.000 0.460 175 G N 1.202 109.655 108.800 -0.578 0.000 4.803 175 G HA2 0.047 4.007 3.960 0.000 0.000 0.266 175 G HA3 0.047 4.007 3.960 0.000 0.000 0.266 175 G C 0.561 175.097 174.900 -0.607 0.000 1.111 175 G CA -0.506 44.020 45.100 -0.956 0.000 0.874 175 G HN 0.152 nan 8.290 nan 0.000 0.555 176 K N 0.750 120.952 120.400 -0.329 0.000 2.026 176 K HA -0.136 4.184 4.320 0.000 0.000 0.208 176 K C 1.856 178.378 176.600 -0.130 0.000 1.048 176 K CA 1.613 57.781 56.287 -0.199 0.000 0.929 176 K CB -0.262 32.163 32.500 -0.125 0.000 0.713 176 K HN 0.353 nan 8.250 nan 0.000 0.439 177 E N 1.389 121.524 120.200 -0.108 0.000 2.172 177 E HA -0.316 4.034 4.350 0.000 0.000 0.213 177 E C 2.012 178.575 176.600 -0.061 0.000 1.051 177 E CA 2.563 58.925 56.400 -0.063 0.000 0.860 177 E CB -0.824 28.853 29.700 -0.038 0.000 0.755 177 E HN 0.680 nan 8.360 nan 0.000 0.462 178 T N -3.001 111.496 114.554 -0.094 0.000 2.964 178 T HA 0.191 4.542 4.350 0.000 0.000 0.249 178 T C 1.575 176.227 174.700 -0.079 0.000 1.000 178 T CA -0.213 61.852 62.100 -0.059 0.000 0.992 178 T CB -0.109 68.746 68.868 -0.022 0.000 1.087 178 T HN 0.019 nan 8.240 nan 0.000 0.489 179 L N 1.122 122.247 121.223 -0.164 0.000 2.141 179 L HA 0.383 4.723 4.340 0.000 0.000 0.209 179 L C 2.046 178.927 176.870 0.019 0.000 1.094 179 L CA 1.368 56.135 54.840 -0.122 0.000 0.763 179 L CB -0.586 41.319 42.059 -0.258 0.000 0.908 179 L HN 0.356 nan 8.230 nan 0.000 0.437 180 L N -1.956 119.281 121.223 0.022 0.000 2.592 180 L HA 0.044 4.384 4.340 0.000 0.000 0.227 180 L C 0.219 177.176 176.870 0.145 0.000 1.127 180 L CA -0.298 54.611 54.840 0.116 0.000 0.884 180 L CB -0.535 41.565 42.059 0.067 0.000 1.065 180 L HN 0.166 nan 8.230 nan 0.000 0.457 181 H N 1.128 120.222 119.070 0.040 0.000 2.646 181 H HA 0.373 4.929 4.556 0.000 0.000 0.325 181 H C -0.581 174.836 175.328 0.148 0.000 1.075 181 H CA -0.145 55.940 56.048 0.062 0.000 1.421 181 H CB 0.650 30.424 29.762 0.019 0.000 1.461 181 H HN -0.007 nan 8.280 nan 0.000 0.525 182 L N 4.820 125.808 121.223 -0.391 0.000 2.277 182 L HA 0.241 4.581 4.340 0.000 0.000 0.284 182 L C -0.179 176.581 176.870 -0.183 0.000 1.028 182 L CA -0.731 54.058 54.840 -0.085 0.000 0.835 182 L CB 1.041 43.089 42.059 -0.019 0.000 1.215 182 L HN 0.608 nan 8.230 nan 0.000 0.425 183 E N 7.102 127.405 120.200 0.172 0.000 2.014 183 E HA 0.289 4.639 4.350 0.000 0.000 0.275 183 E C -2.399 174.363 176.600 0.270 0.000 0.997 183 E CA -2.377 54.174 56.400 0.252 0.000 0.804 183 E CB 0.831 30.752 29.700 0.368 0.000 1.090 183 E HN 0.164 nan 8.360 nan 0.000 0.401 184 P HA 0.171 nan 4.420 nan 0.000 0.272 184 P C -2.566 174.781 177.300 0.079 0.000 1.223 184 P CA -1.538 61.624 63.100 0.103 0.000 0.784 184 P CB 0.361 32.124 31.700 0.106 0.000 0.923 185 P HA 0.231 nan 4.420 nan 0.000 0.285 185 P C -0.599 176.762 177.300 0.102 0.000 1.259 185 P CA -0.283 62.873 63.100 0.094 0.000 0.794 185 P CB 0.749 32.345 31.700 -0.173 0.000 0.940 186 K N 1.911 122.413 120.400 0.169 0.000 2.349 186 K HA 0.278 4.598 4.320 0.000 0.000 0.289 186 K C 0.757 177.479 176.600 0.204 0.000 1.064 186 K CA -0.103 56.273 56.287 0.149 0.000 0.947 186 K CB 0.146 32.726 32.500 0.133 0.000 1.007 186 K HN 0.489 nan 8.250 nan 0.000 0.478 187 T N 0.681 115.338 114.554 0.173 0.000 2.925 187 T HA 0.462 4.812 4.350 0.000 0.000 0.285 187 T C -0.439 174.444 174.700 0.304 0.000 1.021 187 T CA -0.860 61.369 62.100 0.215 0.000 1.042 187 T CB 1.293 70.219 68.868 0.096 0.000 1.037 187 T HN 0.799 nan 8.240 nan 0.000 0.481 188 H N -1.041 118.138 119.070 0.180 0.000 3.024 188 H HA 0.533 5.089 4.556 0.000 0.000 0.324 188 H C -2.375 173.149 175.328 0.327 0.000 1.347 188 H CA -0.921 55.242 56.048 0.190 0.000 1.182 188 H CB 0.943 30.780 29.762 0.125 0.000 1.889 188 H HN 0.584 nan 8.280 nan 0.000 0.528 189 V N 2.353 122.419 119.914 0.252 0.000 2.487 189 V HA 0.448 4.568 4.120 0.000 0.000 0.298 189 V C 0.332 176.664 176.094 0.397 0.000 1.028 189 V CA -0.142 62.344 62.300 0.311 0.000 0.860 189 V CB 1.534 33.612 31.823 0.424 0.000 0.991 189 V HN 1.034 nan 8.190 nan 0.000 0.427 190 T N 0.385 115.144 114.554 0.342 0.000 2.940 190 T HA 0.562 4.912 4.350 0.000 0.000 0.288 190 T C -0.707 173.936 174.700 -0.095 0.000 1.033 190 T CA -0.641 61.610 62.100 0.252 0.000 1.033 190 T CB 1.927 71.010 68.868 0.358 0.000 1.079 190 T HN 0.719 nan 8.240 nan 0.000 0.496 191 H N 1.182 119.893 119.070 -0.598 0.000 2.589 191 H HA 0.300 4.856 4.556 0.000 0.000 0.335 191 H C -1.188 173.614 175.328 -0.877 0.000 1.019 191 H CA -0.566 54.966 56.048 -0.860 0.000 1.213 191 H CB 0.790 29.712 29.762 -1.399 0.000 1.472 191 H HN 0.754 nan 8.280 nan 0.000 0.508 192 H N 6.508 125.289 119.070 -0.482 0.000 2.860 192 H HA 0.217 4.773 4.556 0.000 0.000 0.312 192 H C -2.583 172.527 175.328 -0.363 0.000 0.995 192 H CA -1.726 54.159 56.048 -0.271 0.000 1.311 192 H CB 1.930 31.572 29.762 -0.201 0.000 1.478 192 H HN 0.501 nan 8.280 nan 0.000 0.508 193 P HA 0.110 nan 4.420 nan 0.000 0.271 193 P C 0.643 177.897 177.300 -0.076 0.000 1.216 193 P CA -0.065 62.962 63.100 -0.122 0.000 0.776 193 P CB 1.710 33.416 31.700 0.010 0.000 0.881 194 I N 0.548 121.068 120.570 -0.084 0.000 3.172 194 I HA 0.015 4.185 4.170 0.000 0.000 0.278 194 I C 1.195 177.301 176.117 -0.017 0.000 1.174 194 I CA 0.718 61.984 61.300 -0.056 0.000 1.445 194 I CB 0.277 38.230 38.000 -0.079 0.000 1.175 194 I HN 0.514 nan 8.210 nan 0.000 0.447 195 S N -1.435 114.270 115.700 0.008 0.000 2.656 195 S HA 0.187 4.657 4.470 0.000 0.000 0.265 195 S C -0.363 174.297 174.600 0.099 0.000 1.132 195 S CA -0.754 57.489 58.200 0.071 0.000 0.819 195 S CB 1.113 64.374 63.200 0.101 0.000 1.119 195 S HN -0.005 nan 8.310 nan 0.000 0.476 196 D N 0.233 120.712 120.400 0.132 0.000 2.264 196 D HA -0.016 4.624 4.640 0.000 0.000 0.208 196 D C 1.263 177.523 176.300 -0.065 0.000 0.966 196 D CA 1.599 55.599 54.000 0.000 0.000 0.864 196 D CB -0.247 40.488 40.800 -0.110 0.000 0.933 196 D HN 0.635 nan 8.370 nan 0.000 0.499 197 H N 0.478 119.538 119.070 -0.017 0.000 2.306 197 H HA 0.205 4.761 4.556 0.000 0.000 0.307 197 H C 0.670 175.972 175.328 -0.042 0.000 1.061 197 H CA 0.666 56.701 56.048 -0.022 0.000 1.359 197 H CB 0.104 29.853 29.762 -0.023 0.000 1.407 197 H HN 0.081 nan 8.280 nan 0.000 0.517 198 E N -0.459 119.787 120.200 0.076 0.000 2.281 198 E HA 0.729 5.079 4.350 0.000 0.000 0.262 198 E C -0.956 175.579 176.600 -0.107 0.000 0.933 198 E CA -0.928 55.446 56.400 -0.043 0.000 0.809 198 E CB 2.651 32.309 29.700 -0.070 0.000 1.242 198 E HN 0.352 nan 8.360 nan 0.000 0.418 199 A N 0.556 123.243 122.820 -0.222 0.000 2.594 199 A HA 0.621 4.941 4.320 0.000 0.000 0.291 199 A C -1.039 176.279 177.584 -0.444 0.000 1.105 199 A CA -0.719 51.096 52.037 -0.370 0.000 0.694 199 A CB 1.817 20.442 19.000 -0.626 0.000 1.291 199 A HN 0.429 nan 8.150 nan 0.000 0.410 200 T N 1.628 115.910 114.554 -0.454 0.000 2.799 200 T HA 0.550 4.900 4.350 0.000 0.000 0.286 200 T C -0.433 173.997 174.700 -0.449 0.000 0.973 200 T CA -0.008 61.864 62.100 -0.381 0.000 1.035 200 T CB 0.262 68.991 68.868 -0.231 0.000 0.932 200 T HN 0.401 nan 8.240 nan 0.000 0.469 201 L N 3.603 124.551 121.223 -0.457 0.000 2.287 201 L HA 0.575 4.915 4.340 0.000 0.000 0.287 201 L C 0.213 177.011 176.870 -0.120 0.000 1.022 201 L CA -0.820 53.797 54.840 -0.370 0.000 0.814 201 L CB 1.349 43.074 42.059 -0.557 0.000 1.217 201 L HN 0.422 nan 8.230 nan 0.000 0.420 202 R N 2.831 123.380 120.500 0.082 0.000 2.310 202 R HA 0.362 4.702 4.340 0.000 0.000 0.324 202 R C -1.114 175.291 176.300 0.174 0.000 0.955 202 R CA -0.242 55.875 56.100 0.029 0.000 0.830 202 R CB 1.282 31.424 30.300 -0.264 0.000 1.154 202 R HN 0.643 nan 8.270 nan 0.000 0.458 203 c N 7.017 125.765 118.600 0.248 0.000 2.239 203 c HA 0.546 5.116 4.570 0.000 0.000 0.325 203 c C -0.977 173.094 174.090 -0.031 0.000 1.231 203 c CA -0.687 55.686 56.329 0.075 0.000 1.652 203 c CB -0.855 41.503 42.510 -0.253 0.000 2.284 203 c HN 0.889 nan 8.230 nan 0.000 0.499 204 W N 4.492 125.757 121.300 -0.059 0.000 2.417 204 W HA 0.590 5.250 4.660 0.000 0.000 0.317 204 W C 0.090 176.676 176.519 0.111 0.000 1.121 204 W CA -0.421 56.950 57.345 0.043 0.000 1.208 204 W CB 1.198 30.603 29.460 -0.093 0.000 1.253 204 W HN 0.879 nan 8.180 nan 0.000 0.533 205 A N 4.841 127.912 122.820 0.418 0.000 2.311 205 A HA 0.863 5.183 4.320 0.000 0.000 0.306 205 A C -1.326 176.604 177.584 0.577 0.000 1.189 205 A CA -0.567 51.660 52.037 0.316 0.000 0.791 205 A CB 0.410 19.406 19.000 -0.006 0.000 1.172 205 A HN 0.699 nan 8.150 nan 0.000 0.481 206 L N 1.301 122.833 121.223 0.514 0.000 2.371 206 L HA 0.724 5.064 4.340 0.000 0.000 0.262 206 L C 1.088 178.177 176.870 0.365 0.000 1.006 206 L CA -0.285 54.825 54.840 0.449 0.000 0.818 206 L CB 2.183 44.442 42.059 0.334 0.000 1.354 206 L HN 1.201 nan 8.230 nan 0.000 0.415 207 G N 1.631 110.537 108.800 0.177 0.000 2.221 207 G HA2 -0.293 3.667 3.960 0.000 0.000 0.265 207 G HA3 -0.293 3.667 3.960 0.000 0.000 0.265 207 G C -0.344 174.649 174.900 0.156 0.000 1.041 207 G CA 0.640 45.801 45.100 0.102 0.000 0.807 207 G HN 0.526 nan 8.290 nan 0.000 0.502 208 F N -1.792 118.250 119.950 0.153 0.000 2.450 208 F HA 0.897 5.424 4.527 0.000 0.000 0.328 208 F C -0.231 175.802 175.800 0.389 0.000 1.068 208 F CA -2.851 55.220 58.000 0.119 0.000 1.007 208 F CB 1.225 40.071 39.000 -0.258 0.000 1.251 208 F HN 0.168 nan 8.300 nan 0.000 0.492 209 Y N 2.054 122.640 120.300 0.478 0.000 2.436 209 Y HA 0.427 4.977 4.550 0.000 0.000 0.327 209 Y C -2.878 173.327 175.900 0.509 0.000 1.138 209 Y CA -2.334 56.056 58.100 0.483 0.000 1.042 209 Y CB 2.087 40.767 38.460 0.367 0.000 1.302 209 Y HN 0.523 nan 8.280 nan 0.000 0.439 210 P HA 0.199 nan 4.420 nan 0.000 0.293 210 P C -0.157 177.043 177.300 -0.167 0.000 1.298 210 P CA 0.585 63.298 63.100 -0.645 0.000 0.757 210 P CB 0.873 32.279 31.700 -0.489 0.000 1.262 211 A N -1.264 121.204 122.820 -0.586 0.000 1.970 211 A HA -0.047 4.273 4.320 0.000 0.000 0.216 211 A C 1.141 178.648 177.584 -0.129 0.000 1.170 211 A CA 0.789 52.399 52.037 -0.712 0.000 0.645 211 A CB -1.082 17.122 19.000 -1.328 0.000 0.816 211 A HN 0.563 nan 8.150 nan 0.000 0.447 212 E N 0.085 120.196 120.200 -0.149 0.000 2.558 212 E HA 0.304 4.654 4.350 0.000 0.000 0.255 212 E C -0.544 176.074 176.600 0.030 0.000 0.968 212 E CA 0.635 56.987 56.400 -0.081 0.000 0.939 212 E CB -0.105 29.509 29.700 -0.143 0.000 0.921 212 E HN 0.416 nan 8.360 nan 0.000 0.477 213 I N 2.742 123.307 120.570 -0.009 0.000 2.947 213 I HA 0.324 4.494 4.170 0.000 0.000 0.301 213 I C -1.433 174.635 176.117 -0.082 0.000 1.453 213 I CA -0.324 60.943 61.300 -0.055 0.000 0.984 213 I CB 2.223 40.071 38.000 -0.253 0.000 1.333 213 I HN 0.473 nan 8.210 nan 0.000 0.475 214 T N 6.141 120.638 114.554 -0.096 0.000 2.949 214 T HA 0.546 4.896 4.350 0.000 0.000 0.300 214 T C -0.960 173.688 174.700 -0.088 0.000 0.988 214 T CA -0.378 61.676 62.100 -0.077 0.000 0.993 214 T CB 1.080 69.913 68.868 -0.058 0.000 0.984 214 T HN 0.265 nan 8.240 nan 0.000 0.442 215 L N 4.058 125.229 121.223 -0.086 0.000 2.313 215 L HA 0.762 5.102 4.340 0.000 0.000 0.283 215 L C 0.402 177.221 176.870 -0.086 0.000 1.013 215 L CA -0.704 54.068 54.840 -0.113 0.000 0.816 215 L CB 1.687 43.676 42.059 -0.116 0.000 1.236 215 L HN 0.771 nan 8.230 nan 0.000 0.419 216 T N -2.128 112.365 114.554 -0.102 0.000 2.883 216 T HA 0.583 4.933 4.350 0.000 0.000 0.301 216 T C -1.275 173.418 174.700 -0.012 0.000 1.158 216 T CA -0.795 61.299 62.100 -0.010 0.000 1.007 216 T CB 1.521 70.395 68.868 0.010 0.000 1.186 216 T HN 0.392 nan 8.240 nan 0.000 0.499 217 W N 0.471 121.872 121.300 0.168 0.000 2.706 217 W HA 0.658 5.318 4.660 0.000 0.000 0.346 217 W C -0.071 176.576 176.519 0.212 0.000 1.071 217 W CA -0.649 56.834 57.345 0.230 0.000 1.206 217 W CB 2.100 31.693 29.460 0.222 0.000 1.413 217 W HN 0.662 nan 8.180 nan 0.000 0.542 218 Q N 1.601 121.719 119.800 0.529 0.000 2.372 218 Q HA 0.294 4.634 4.340 0.000 0.000 0.273 218 Q C -1.108 175.006 176.000 0.189 0.000 1.078 218 Q CA -1.192 54.787 55.803 0.293 0.000 0.806 218 Q CB 2.802 31.646 28.738 0.176 0.000 1.332 218 Q HN 0.504 nan 8.270 nan 0.000 0.435 219 Q N 0.970 120.775 119.800 0.009 0.000 2.357 219 Q HA 0.320 4.660 4.340 0.000 0.000 0.266 219 Q C -0.995 174.891 176.000 -0.190 0.000 1.021 219 Q CA -0.637 54.966 55.803 -0.332 0.000 0.784 219 Q CB 1.089 29.417 28.738 -0.683 0.000 1.243 219 Q HN 0.528 nan 8.270 nan 0.000 0.465 220 D N 2.763 123.059 120.400 -0.174 0.000 2.870 220 D HA -0.216 4.424 4.640 0.000 0.000 0.228 220 D C 0.720 177.009 176.300 -0.018 0.000 1.147 220 D CA 1.653 55.606 54.000 -0.079 0.000 0.757 220 D CB -1.292 39.459 40.800 -0.081 0.000 1.091 220 D HN 1.251 nan 8.370 nan 0.000 0.429 221 G N -0.862 107.947 108.800 0.014 0.000 2.157 221 G HA2 -0.291 3.669 3.960 0.000 0.000 0.248 221 G HA3 -0.291 3.669 3.960 0.000 0.000 0.248 221 G C 0.018 174.925 174.900 0.013 0.000 0.979 221 G CA 0.567 45.685 45.100 0.030 0.000 0.650 221 G HN 0.401 nan 8.290 nan 0.000 0.529 222 E N -0.133 120.079 120.200 0.021 0.000 2.299 222 E HA 0.617 4.967 4.350 0.000 0.000 0.265 222 E C 0.561 177.206 176.600 0.075 0.000 0.911 222 E CA -0.135 56.284 56.400 0.031 0.000 0.789 222 E CB 1.377 31.099 29.700 0.037 0.000 1.246 222 E HN 0.489 nan 8.360 nan 0.000 0.427 223 G N 0.468 109.302 108.800 0.057 0.000 2.415 223 G HA2 0.237 4.197 3.960 0.000 0.000 0.269 223 G HA3 0.237 4.197 3.960 0.000 0.000 0.269 223 G C -0.585 174.413 174.900 0.163 0.000 1.209 223 G CA -0.039 45.109 45.100 0.080 0.000 0.835 223 G HN 0.401 nan 8.290 nan 0.000 0.534 224 H N 1.714 120.850 119.070 0.109 0.000 3.078 224 H HA 0.327 4.883 4.556 0.000 0.000 0.319 224 H C -0.305 175.103 175.328 0.134 0.000 0.995 224 H CA -0.402 55.723 56.048 0.127 0.000 1.417 224 H CB 1.881 31.753 29.762 0.183 0.000 1.598 224 H HN 0.394 nan 8.280 nan 0.000 0.515 225 T N 3.754 118.191 114.554 -0.195 0.000 3.054 225 T HA 0.074 4.424 4.350 0.000 0.000 0.255 225 T C 0.454 175.062 174.700 -0.154 0.000 1.035 225 T CA -0.123 61.928 62.100 -0.081 0.000 0.941 225 T CB 0.233 69.079 68.868 -0.036 0.000 1.026 225 T HN 0.473 nan 8.240 nan 0.000 0.533 226 Q N 2.031 121.568 119.800 -0.438 0.000 2.314 226 Q HA 0.140 4.480 4.340 0.000 0.000 0.258 226 Q C 0.042 176.047 176.000 0.009 0.000 0.954 226 Q CA 0.156 55.817 55.803 -0.235 0.000 0.890 226 Q CB 0.508 29.085 28.738 -0.269 0.000 1.210 226 Q HN 0.358 nan 8.270 nan 0.000 0.410 227 D N 0.990 121.395 120.400 0.008 0.000 2.708 227 D HA -0.137 4.503 4.640 0.000 0.000 0.236 227 D C -0.633 175.671 176.300 0.007 0.000 1.146 227 D CA 1.041 55.045 54.000 0.008 0.000 0.662 227 D CB -1.464 39.337 40.800 0.001 0.000 1.059 227 D HN 0.520 nan 8.370 nan 0.000 0.428 228 T N -0.702 113.872 114.554 0.033 0.000 2.940 228 T HA 0.698 5.048 4.350 0.000 0.000 0.288 228 T C 0.001 174.744 174.700 0.071 0.000 1.033 228 T CA -0.802 61.345 62.100 0.079 0.000 1.033 228 T CB 3.227 72.177 68.868 0.137 0.000 1.079 228 T HN 0.093 nan 8.240 nan 0.000 0.496 229 E N 0.355 120.625 120.200 0.118 0.000 2.354 229 E HA 0.522 4.872 4.350 0.000 0.000 0.283 229 E C -2.140 174.503 176.600 0.071 0.000 0.938 229 E CA -0.705 55.743 56.400 0.079 0.000 0.777 229 E CB 2.358 32.134 29.700 0.127 0.000 1.222 229 E HN 0.407 nan 8.360 nan 0.000 0.423 230 L N 4.209 125.388 121.223 -0.074 0.000 2.476 230 L HA 0.438 4.778 4.340 0.000 0.000 0.269 230 L C -1.022 175.641 176.870 -0.346 0.000 0.965 230 L CA -0.741 54.001 54.840 -0.163 0.000 0.845 230 L CB 1.716 43.735 42.059 -0.068 0.000 1.259 230 L HN 0.379 nan 8.230 nan 0.000 0.403 231 V N 1.063 120.591 119.914 -0.642 0.000 3.036 231 V HA 0.552 4.672 4.120 0.000 0.000 0.308 231 V C 0.296 176.178 176.094 -0.354 0.000 1.070 231 V CA -0.739 61.189 62.300 -0.620 0.000 1.056 231 V CB 0.962 32.156 31.823 -1.049 0.000 1.084 231 V HN 0.806 nan 8.190 nan 0.000 0.471 232 E N 1.094 121.147 120.200 -0.246 0.000 2.392 232 E HA 0.165 4.515 4.350 0.000 0.000 0.264 232 E C -0.005 176.535 176.600 -0.100 0.000 1.024 232 E CA -0.095 56.220 56.400 -0.142 0.000 0.903 232 E CB 0.594 30.232 29.700 -0.103 0.000 0.963 232 E HN 0.813 nan 8.360 nan 0.000 0.432 233 T N 3.373 117.906 114.554 -0.036 0.000 2.928 233 T HA 0.092 4.442 4.350 0.000 0.000 0.305 233 T C 0.243 174.992 174.700 0.082 0.000 1.035 233 T CA 0.191 62.323 62.100 0.054 0.000 1.145 233 T CB 0.158 69.066 68.868 0.066 0.000 0.963 233 T HN 0.395 nan 8.240 nan 0.000 0.545 234 R N 3.351 123.927 120.500 0.127 0.000 2.807 234 R HA 0.641 4.981 4.340 0.000 0.000 0.276 234 R C -3.090 173.279 176.300 0.115 0.000 0.979 234 R CA -2.490 53.676 56.100 0.110 0.000 0.928 234 R CB 0.973 31.305 30.300 0.053 0.000 1.191 234 R HN 0.270 nan 8.270 nan 0.000 0.471 235 P HA 0.073 nan 4.420 nan 0.000 0.282 235 P C 0.009 177.191 177.300 -0.197 0.000 1.262 235 P CA -0.186 62.753 63.100 -0.269 0.000 0.773 235 P CB 1.709 33.275 31.700 -0.224 0.000 0.879 236 A N 3.994 126.661 122.820 -0.256 0.000 1.940 236 A HA 0.076 4.396 4.320 0.000 0.000 0.219 236 A C 1.741 179.262 177.584 -0.105 0.000 1.176 236 A CA 2.095 54.056 52.037 -0.128 0.000 0.631 236 A CB -1.434 17.492 19.000 -0.122 0.000 0.814 236 A HN 0.704 nan 8.150 nan 0.000 0.446 237 G N -0.917 107.791 108.800 -0.153 0.000 2.211 237 G HA2 -0.207 3.753 3.960 0.000 0.000 0.201 237 G HA3 -0.207 3.753 3.960 0.000 0.000 0.201 237 G C 0.261 175.108 174.900 -0.087 0.000 0.997 237 G CA 0.836 45.876 45.100 -0.100 0.000 0.652 237 G HN 0.867 nan 8.290 nan 0.000 0.500 238 D N -0.115 120.226 120.400 -0.099 0.000 2.462 238 D HA 0.453 5.093 4.640 0.000 0.000 0.221 238 D C 1.684 177.947 176.300 -0.062 0.000 1.173 238 D CA 0.526 54.489 54.000 -0.063 0.000 0.831 238 D CB -0.196 40.580 40.800 -0.040 0.000 1.001 238 D HN 1.526 nan 8.370 nan 0.000 0.499 239 G N 0.162 108.899 108.800 -0.106 0.000 2.258 239 G HA2 -0.286 3.674 3.960 0.000 0.000 0.233 239 G HA3 -0.286 3.674 3.960 0.000 0.000 0.233 239 G C 0.631 175.473 174.900 -0.096 0.000 1.006 239 G CA 0.460 45.526 45.100 -0.056 0.000 0.620 239 G HN 0.790 nan 8.290 nan 0.000 0.511 240 T N -1.137 113.313 114.554 -0.173 0.000 2.880 240 T HA 0.791 5.141 4.350 0.000 0.000 0.279 240 T C -0.039 174.313 174.700 -0.579 0.000 0.990 240 T CA -0.504 61.516 62.100 -0.134 0.000 0.938 240 T CB 1.841 70.689 68.868 -0.032 0.000 1.206 240 T HN 0.471 nan 8.240 nan 0.000 0.573 241 F N -0.550 119.136 119.950 -0.440 0.000 2.631 241 F HA 0.620 5.148 4.527 0.000 0.000 0.328 241 F C 0.313 175.545 175.800 -0.946 0.000 1.067 241 F CA -1.054 56.546 58.000 -0.666 0.000 0.969 241 F CB 2.150 40.735 39.000 -0.691 0.000 1.332 241 F HN 0.555 nan 8.300 nan 0.000 0.490 242 Q N 0.828 120.495 119.800 -0.221 0.000 2.451 242 Q HA 0.698 5.038 4.340 0.000 0.000 0.281 242 Q C -1.395 174.808 176.000 0.338 0.000 1.099 242 Q CA -1.307 54.601 55.803 0.176 0.000 0.806 242 Q CB 3.856 32.721 28.738 0.211 0.000 1.419 242 Q HN 0.582 nan 8.270 nan 0.000 0.427 243 K N 1.230 121.877 120.400 0.411 0.000 2.675 243 K HA 0.382 4.702 4.320 0.000 0.000 0.280 243 K C -2.156 174.561 176.600 0.195 0.000 0.993 243 K CA -0.559 55.853 56.287 0.207 0.000 0.863 243 K CB 1.711 34.360 32.500 0.249 0.000 1.438 243 K HN 0.799 nan 8.250 nan 0.000 0.389 244 W N 0.995 122.230 121.300 -0.108 0.000 3.213 244 W HA 0.789 5.449 4.660 0.000 0.000 0.318 244 W C -2.064 174.340 176.519 -0.191 0.000 1.248 244 W CA -0.971 56.209 57.345 -0.274 0.000 1.187 244 W CB 1.251 30.264 29.460 -0.745 0.000 1.403 244 W HN 0.699 nan 8.180 nan 0.000 0.556 245 A N 1.568 124.632 122.820 0.407 0.000 2.371 245 A HA 0.926 5.246 4.320 0.000 0.000 0.311 245 A C -1.254 176.748 177.584 0.697 0.000 1.068 245 A CA -0.473 51.817 52.037 0.421 0.000 0.744 245 A CB 1.419 20.523 19.000 0.172 0.000 1.239 245 A HN 1.372 nan 8.150 nan 0.000 0.435 246 A N 0.850 124.043 122.820 0.621 0.000 2.435 246 A HA 0.843 5.163 4.320 0.000 0.000 0.304 246 A C -1.291 176.293 177.584 0.001 0.000 1.064 246 A CA -0.672 51.553 52.037 0.313 0.000 0.727 246 A CB 1.783 20.906 19.000 0.205 0.000 1.284 246 A HN 1.952 nan 8.150 nan 0.000 0.415 247 V N 2.116 121.770 119.914 -0.432 0.000 2.777 247 V HA 0.485 4.605 4.120 0.000 0.000 0.306 247 V C -1.069 174.690 176.094 -0.558 0.000 1.112 247 V CA -0.442 61.516 62.300 -0.570 0.000 0.917 247 V CB 2.107 33.268 31.823 -1.103 0.000 1.018 247 V HN 0.840 nan 8.190 nan 0.000 0.426 248 V N 7.157 126.843 119.914 -0.380 0.000 2.461 248 V HA 0.494 4.614 4.120 0.000 0.000 0.275 248 V C -0.095 175.728 176.094 -0.452 0.000 1.047 248 V CA -0.022 62.067 62.300 -0.352 0.000 0.955 248 V CB 1.575 33.278 31.823 -0.199 0.000 0.988 248 V HN 0.633 nan 8.190 nan 0.000 0.471 249 V N 7.589 127.202 119.914 -0.502 0.000 2.680 249 V HA 0.449 4.569 4.120 0.000 0.000 0.309 249 V C -2.452 173.493 176.094 -0.247 0.000 1.052 249 V CA -2.163 59.824 62.300 -0.522 0.000 0.908 249 V CB 2.359 33.731 31.823 -0.751 0.000 1.001 249 V HN 0.705 nan 8.190 nan 0.000 0.431 250 P HA 0.199 nan 4.420 nan 0.000 0.271 250 P C -0.454 176.841 177.300 -0.008 0.000 1.216 250 P CA -0.071 63.012 63.100 -0.027 0.000 0.776 250 P CB 0.418 32.133 31.700 0.026 0.000 0.881 251 S N 1.992 117.696 115.700 0.007 0.000 2.537 251 S HA 0.326 4.796 4.470 0.000 0.000 0.286 251 S C 1.548 176.177 174.600 0.049 0.000 1.299 251 S CA 0.903 59.119 58.200 0.027 0.000 1.067 251 S CB -0.570 62.638 63.200 0.015 0.000 0.864 251 S HN 0.928 nan 8.310 nan 0.000 0.494 252 G N 2.561 111.411 108.800 0.083 0.000 2.176 252 G HA2 -0.221 3.739 3.960 0.000 0.000 0.253 252 G HA3 -0.221 3.739 3.960 0.000 0.000 0.253 252 G C 0.407 175.373 174.900 0.110 0.000 0.979 252 G CA 0.168 45.325 45.100 0.095 0.000 0.641 252 G HN 0.691 nan 8.290 nan 0.000 0.530 253 E N 0.048 120.324 120.200 0.126 0.000 2.481 253 E HA 0.160 4.510 4.350 0.000 0.000 0.198 253 E C 1.736 178.502 176.600 0.277 0.000 1.027 253 E CA 0.450 56.957 56.400 0.179 0.000 0.900 253 E CB 0.165 29.995 29.700 0.217 0.000 0.993 253 E HN 0.584 nan 8.360 nan 0.000 0.482 254 E N 1.454 121.801 120.200 0.245 0.000 2.114 254 E HA -0.213 4.137 4.350 0.000 0.000 0.199 254 E C 1.679 178.500 176.600 0.368 0.000 1.008 254 E CA 1.128 57.712 56.400 0.308 0.000 0.810 254 E CB -0.090 29.825 29.700 0.358 0.000 0.739 254 E HN 0.098 nan 8.360 nan 0.000 0.456 255 Q N 0.055 120.023 119.800 0.279 0.000 2.561 255 Q HA -0.061 4.279 4.340 0.000 0.000 0.217 255 Q C 1.379 177.462 176.000 0.138 0.000 0.980 255 Q CA 0.734 56.659 55.803 0.203 0.000 0.927 255 Q CB -0.009 28.810 28.738 0.134 0.000 0.980 255 Q HN 0.303 nan 8.270 nan 0.000 0.525 256 R N -0.967 119.598 120.500 0.108 0.000 2.280 256 R HA 0.072 4.412 4.340 0.000 0.000 0.195 256 R C -0.208 175.938 176.300 -0.257 0.000 0.935 256 R CA 0.096 56.127 56.100 -0.115 0.000 1.033 256 R CB 0.548 30.676 30.300 -0.286 0.000 0.964 256 R HN 0.124 nan 8.270 nan 0.000 0.489 257 Y N 0.581 120.945 120.300 0.107 0.000 2.335 257 Y HA 0.204 4.754 4.550 0.000 0.000 0.339 257 Y C 0.415 176.541 175.900 0.377 0.000 0.987 257 Y CA -0.726 57.480 58.100 0.177 0.000 1.140 257 Y CB 1.637 40.080 38.460 -0.028 0.000 1.173 257 Y HN -0.111 nan 8.280 nan 0.000 0.486 258 T N -0.430 114.428 114.554 0.507 0.000 2.885 258 T HA 0.533 4.883 4.350 0.000 0.000 0.285 258 T C -0.715 174.149 174.700 0.274 0.000 1.019 258 T CA -0.880 61.423 62.100 0.338 0.000 1.010 258 T CB 1.433 70.371 68.868 0.116 0.000 1.022 258 T HN 0.740 nan 8.240 nan 0.000 0.466 259 c N 2.944 121.407 118.600 -0.227 0.000 2.376 259 c HA 0.770 5.340 4.570 0.000 0.000 0.335 259 c C -0.967 172.842 174.090 -0.469 0.000 1.229 259 c CA -0.314 55.635 56.329 -0.634 0.000 1.867 259 c CB -0.671 41.198 42.510 -1.067 0.000 2.319 259 c HN 1.055 nan 8.230 nan 0.000 0.515 260 H N 2.527 121.440 119.070 -0.263 0.000 2.529 260 H HA 0.627 5.183 4.556 0.000 0.000 0.348 260 H C -0.708 174.527 175.328 -0.154 0.000 1.079 260 H CA -0.390 55.571 56.048 -0.145 0.000 1.198 260 H CB 1.731 31.445 29.762 -0.079 0.000 1.521 260 H HN 0.503 nan 8.280 nan 0.000 0.514 261 V N 4.006 123.902 119.914 -0.029 0.000 2.409 261 V HA 0.285 4.405 4.120 0.000 0.000 0.290 261 V C -0.574 175.497 176.094 -0.039 0.000 1.017 261 V CA -0.860 61.397 62.300 -0.071 0.000 0.841 261 V CB 1.229 32.989 31.823 -0.105 0.000 1.003 261 V HN 0.747 nan 8.190 nan 0.000 0.426 262 Q N 3.521 123.298 119.800 -0.039 0.000 2.293 262 Q HA 0.766 5.106 4.340 0.000 0.000 0.261 262 Q C -0.966 175.036 176.000 0.004 0.000 0.960 262 Q CA -0.678 55.114 55.803 -0.018 0.000 0.882 262 Q CB 2.619 31.340 28.738 -0.027 0.000 1.275 262 Q HN 0.861 nan 8.270 nan 0.000 0.445 263 H N -0.333 118.673 119.070 -0.107 0.000 3.064 263 H HA 0.050 4.607 4.556 0.000 0.000 0.352 263 H C -0.201 175.092 175.328 -0.059 0.000 1.260 263 H CA -0.423 55.558 56.048 -0.112 0.000 1.160 263 H CB 1.724 31.391 29.762 -0.158 0.000 1.879 263 H HN 0.751 nan 8.280 nan 0.000 0.544 264 E N 1.891 121.767 120.200 -0.541 0.000 2.268 264 E HA -0.040 4.311 4.350 0.000 0.000 0.195 264 E C 1.262 177.787 176.600 -0.125 0.000 0.995 264 E CA 1.186 57.400 56.400 -0.311 0.000 0.836 264 E CB -0.261 29.212 29.700 -0.378 0.000 0.763 264 E HN 0.755 nan 8.360 nan 0.000 0.491 265 G N 0.590 109.423 108.800 0.056 0.000 2.985 265 G HA2 0.090 4.050 3.960 0.000 0.000 0.209 265 G HA3 0.090 4.050 3.960 0.000 0.000 0.209 265 G C 0.401 175.384 174.900 0.138 0.000 1.165 265 G CA -0.282 44.926 45.100 0.180 0.000 0.776 265 G HN 0.080 nan 8.290 nan 0.000 0.541 266 L N 1.543 122.840 121.223 0.124 0.000 2.275 266 L HA 0.270 4.610 4.340 0.000 0.000 0.288 266 L C -0.807 176.085 176.870 0.036 0.000 1.046 266 L CA -1.930 52.953 54.840 0.072 0.000 0.805 266 L CB 2.119 44.215 42.059 0.061 0.000 1.193 266 L HN -0.057 nan 8.230 nan 0.000 0.426 267 P HA -0.147 nan 4.420 nan 0.000 0.216 267 P C 0.022 177.328 177.300 0.010 0.000 1.150 267 P CA 1.347 64.457 63.100 0.015 0.000 0.843 267 P CB 0.536 32.246 31.700 0.017 0.000 0.787 268 E N -1.512 118.696 120.200 0.014 0.000 2.412 268 E HA 0.338 4.688 4.350 0.000 0.000 0.279 268 E C -2.766 173.842 176.600 0.014 0.000 0.984 268 E CA -2.446 53.961 56.400 0.011 0.000 0.788 268 E CB 2.062 31.769 29.700 0.011 0.000 1.277 268 E HN -0.071 nan 8.360 nan 0.000 0.455 269 P HA -0.020 nan 4.420 nan 0.000 0.264 269 P C -0.656 176.651 177.300 0.012 0.000 1.183 269 P CA 0.079 63.190 63.100 0.018 0.000 0.763 269 P CB 0.423 32.143 31.700 0.033 0.000 0.807 270 V N 3.819 123.728 119.914 -0.008 0.000 2.612 270 V HA 0.363 4.483 4.120 0.000 0.000 0.301 270 V C 0.611 176.648 176.094 -0.094 0.000 1.046 270 V CA -0.056 62.224 62.300 -0.034 0.000 0.946 270 V CB 1.733 33.539 31.823 -0.029 0.000 1.003 270 V HN 0.564 nan 8.190 nan 0.000 0.459 271 T N 5.791 120.264 114.554 -0.136 0.000 2.807 271 T HA 0.629 4.979 4.350 0.000 0.000 0.279 271 T C -0.816 173.775 174.700 -0.183 0.000 0.993 271 T CA -0.390 61.537 62.100 -0.289 0.000 0.970 271 T CB 1.096 69.793 68.868 -0.286 0.000 0.950 271 T HN 0.218 nan 8.240 nan 0.000 0.441 272 L N 2.505 123.600 121.223 -0.213 0.000 2.309 272 L HA 0.722 5.062 4.340 0.000 0.000 0.261 272 L C -0.049 176.829 176.870 0.013 0.000 1.021 272 L CA -0.858 53.938 54.840 -0.073 0.000 0.823 272 L CB 2.327 44.343 42.059 -0.072 0.000 1.366 272 L HN 0.572 nan 8.230 nan 0.000 0.423 273 R N -0.033 120.540 120.500 0.123 0.000 2.663 273 R HA 0.177 4.517 4.340 0.000 0.000 0.267 273 R C -1.782 174.704 176.300 0.311 0.000 1.038 273 R CA -0.743 55.501 56.100 0.239 0.000 0.886 273 R CB 2.438 32.833 30.300 0.159 0.000 1.249 273 R HN 0.531 nan 8.270 nan 0.000 0.463 274 W N 3.662 125.074 121.300 0.187 0.000 2.253 274 W HA 0.169 4.829 4.660 -0.000 0.000 0.322 274 W C -0.605 175.969 176.519 0.093 0.000 1.342 274 W CA -0.012 57.425 57.345 0.152 0.000 1.218 274 W CB 0.549 30.110 29.460 0.169 0.000 1.205 274 W HN 0.238 nan 8.180 nan 0.000 0.551 275 K N 8.740 128.876 120.400 -0.441 0.000 2.414 275 K HA 0.248 4.568 4.320 0.000 0.000 0.251 275 K C -1.849 174.176 176.600 -0.959 0.000 1.037 275 K CA -1.507 54.439 56.287 -0.568 0.000 0.980 275 K CB 0.893 33.252 32.500 -0.235 0.000 1.280 275 K HN 0.282 nan 8.250 nan 0.000 0.451 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.316 63.100 -1.306 0.000 0.800 276 P CB 0.000 30.945 31.700 -1.259 0.000 0.726