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 1cpn_1_A DATA FIRST_RESID 1 DATA SEQUENCE FDcAEYRSTN IYGYGLYEVS MKPAKNTGIV SSFFTYTGPA HGTQWDEIDI DATA SEQUENCE EFLGKDTTKV QFNYYTNGVG GHEKVISLGF DASKGFHTYA FDWQPGYIKW DATA SEQUENCE YVDGVLKHTA TANIPSTPGK IMMNLWNGTG VDDWLGSYNG ANPLYAEYDW DATA SEQUENCE VKYTSNGSVF WEPKSYFNPS TWEKADGYSN GGVFNcTWRA NNVNFTNDGK DATA SEQUENCE LKLGLTSS 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.784 175.800 -0.026 0.000 0.967 1 F CA 0.000 58.008 58.000 0.014 0.000 1.383 1 F CB 0.000 39.016 39.000 0.027 0.000 1.145 2 D N 1.837 122.340 120.400 0.173 0.000 2.256 2 D HA 0.669 5.305 4.640 -0.008 0.000 0.246 2 D C -0.512 175.854 176.300 0.110 0.000 1.042 2 D CA -0.015 54.040 54.000 0.092 0.000 0.841 2 D CB 1.881 42.726 40.800 0.075 0.000 1.223 2 D HN 0.684 nan 8.370 nan 0.000 0.470 3 c N 0.198 118.857 118.600 0.098 0.000 3.205 3 c HA 1.011 5.576 4.570 -0.008 0.000 0.372 3 c C -0.494 173.837 174.090 0.403 0.000 1.892 3 c CA -0.791 55.658 56.329 0.199 0.000 1.516 3 c CB 0.795 43.385 42.510 0.134 0.000 2.371 3 c HN 0.626 nan 8.230 nan 0.000 0.468 4 A N 0.143 123.301 122.820 0.563 0.000 2.486 4 A HA 0.834 5.150 4.320 -0.008 0.000 0.300 4 A C -1.148 176.609 177.584 0.288 0.000 1.048 4 A CA -0.111 52.176 52.037 0.416 0.000 0.696 4 A CB 1.380 20.516 19.000 0.227 0.000 1.278 4 A HN 1.046 nan 8.150 nan 0.000 0.405 5 E N 0.917 121.082 120.200 -0.059 0.000 2.290 5 E HA 0.529 4.874 4.350 -0.008 0.000 0.274 5 E C -2.343 174.223 176.600 -0.056 0.000 0.889 5 E CA -0.437 55.773 56.400 -0.317 0.000 0.760 5 E CB 1.753 30.742 29.700 -1.185 0.000 1.206 5 E HN 0.614 nan 8.360 nan 0.000 0.419 6 Y N 4.184 124.397 120.300 -0.144 0.000 2.376 6 Y HA 0.488 5.034 4.550 -0.006 0.000 0.340 6 Y C -1.052 174.897 175.900 0.081 0.000 0.965 6 Y CA -0.731 57.354 58.100 -0.025 0.000 1.078 6 Y CB 1.114 39.495 38.460 -0.131 0.000 1.193 6 Y HN 0.584 nan 8.280 nan 0.000 0.452 7 R N 2.346 122.849 120.500 0.005 0.000 2.698 7 R HA 0.709 5.044 4.340 -0.008 0.000 0.275 7 R C -0.960 175.347 176.300 0.010 0.000 1.001 7 R CA -0.941 55.186 56.100 0.045 0.000 0.896 7 R CB 1.423 31.683 30.300 -0.067 0.000 1.218 7 R HN 0.635 nan 8.270 nan 0.000 0.462 8 S N 0.116 115.688 115.700 -0.214 0.000 2.593 8 S HA 0.043 4.508 4.470 -0.008 0.000 0.269 8 S C 1.042 175.427 174.600 -0.359 0.000 1.334 8 S CA 0.098 57.906 58.200 -0.655 0.000 1.015 8 S CB 1.295 64.052 63.200 -0.738 0.000 0.912 8 S HN 0.770 nan 8.310 nan 0.000 0.541 9 T N -0.842 113.488 114.554 -0.372 0.000 3.051 9 T HA 0.140 4.485 4.350 -0.008 0.000 0.255 9 T C 0.624 175.170 174.700 -0.257 0.000 1.085 9 T CA -0.030 61.933 62.100 -0.228 0.000 1.109 9 T CB -0.479 68.285 68.868 -0.173 0.000 0.921 9 T HN 0.557 nan 8.240 nan 0.000 0.488 10 N N 1.667 120.152 118.700 -0.358 0.000 2.491 10 N HA 0.575 5.311 4.740 -0.008 0.000 0.279 10 N C -0.291 174.839 175.510 -0.634 0.000 1.236 10 N CA -0.673 52.088 53.050 -0.482 0.000 0.982 10 N CB 1.423 39.553 38.487 -0.595 0.000 1.194 10 N HN 0.484 nan 8.380 nan 0.000 0.582 11 I N -2.221 117.871 120.570 -0.796 0.000 2.693 11 I HA 0.581 4.746 4.170 -0.008 0.000 0.303 11 I C -1.335 174.096 176.117 -1.144 0.000 1.025 11 I CA -0.758 60.117 61.300 -0.708 0.000 1.086 11 I CB 1.396 39.170 38.000 -0.378 0.000 1.268 11 I HN 0.290 nan 8.210 nan 0.000 0.440 12 Y N 2.000 122.141 120.300 -0.265 0.000 2.553 12 Y HA 0.795 5.343 4.550 -0.005 0.000 0.347 12 Y C 0.569 176.376 175.900 -0.155 0.000 1.019 12 Y CA -0.494 57.376 58.100 -0.384 0.000 1.032 12 Y CB 2.209 40.184 38.460 -0.807 0.000 1.284 12 Y HN 0.834 nan 8.280 nan 0.000 0.466 13 G N -0.437 108.360 108.800 -0.007 0.000 3.286 13 G HA2 0.291 4.246 3.960 -0.008 0.000 0.166 13 G HA3 0.291 4.246 3.960 -0.008 0.000 0.166 13 G C -1.357 173.514 174.900 -0.048 0.000 1.155 13 G CA -0.591 44.429 45.100 -0.134 0.000 0.871 13 G HN 0.393 nan 8.290 nan 0.000 0.637 14 Y N 0.618 120.720 120.300 -0.329 0.000 2.578 14 Y HA 0.417 4.963 4.550 -0.007 0.000 0.339 14 Y C 1.159 177.159 175.900 0.165 0.000 1.231 14 Y CA 1.129 59.031 58.100 -0.330 0.000 1.461 14 Y CB 0.577 38.755 38.460 -0.470 0.000 1.323 14 Y HN 0.952 nan 8.280 nan 0.000 0.590 15 G N 0.604 109.665 108.800 0.435 0.000 2.340 15 G HA2 0.209 4.164 3.960 -0.008 0.000 0.282 15 G HA3 0.209 4.164 3.960 -0.008 0.000 0.282 15 G C -2.396 172.723 174.900 0.365 0.000 1.312 15 G CA -1.222 44.028 45.100 0.249 0.000 0.942 15 G HN 0.563 nan 8.290 nan 0.000 0.495 16 L N 0.549 121.826 121.223 0.091 0.000 2.264 16 L HA 0.799 5.134 4.340 -0.008 0.000 0.289 16 L C -1.229 175.699 176.870 0.098 0.000 1.044 16 L CA -1.009 53.920 54.840 0.149 0.000 0.807 16 L CB 0.410 42.487 42.059 0.031 0.000 1.192 16 L HN 0.480 nan 8.230 nan 0.000 0.425 17 Y N 3.697 124.063 120.300 0.110 0.000 2.328 17 Y HA 0.560 5.105 4.550 -0.009 0.000 0.337 17 Y C -0.087 175.824 175.900 0.018 0.000 0.966 17 Y CA -0.579 57.586 58.100 0.108 0.000 1.136 17 Y CB 1.359 39.650 38.460 -0.283 0.000 1.170 17 Y HN 0.572 nan 8.280 nan 0.000 0.470 18 E N 2.061 122.423 120.200 0.270 0.000 2.288 18 E HA 0.714 5.059 4.350 -0.008 0.000 0.268 18 E C -1.565 175.023 176.600 -0.019 0.000 0.885 18 E CA -1.174 55.337 56.400 0.184 0.000 0.767 18 E CB 3.362 33.304 29.700 0.403 0.000 1.220 18 E HN 0.323 nan 8.360 nan 0.000 0.427 19 V N 1.210 120.928 119.914 -0.327 0.000 2.851 19 V HA 0.475 4.590 4.120 -0.008 0.000 0.307 19 V C -1.444 174.278 176.094 -0.620 0.000 1.129 19 V CA -0.412 61.542 62.300 -0.577 0.000 0.932 19 V CB 2.220 33.560 31.823 -0.805 0.000 1.024 19 V HN 0.655 nan 8.190 nan 0.000 0.426 20 S N 8.079 123.182 115.700 -0.994 0.000 2.438 20 S HA 0.829 5.294 4.470 -0.008 0.000 0.316 20 S C -0.486 174.054 174.600 -0.099 0.000 1.084 20 S CA -0.520 57.283 58.200 -0.662 0.000 1.107 20 S CB 0.297 62.812 63.200 -1.142 0.000 0.981 20 S HN 0.956 nan 8.310 nan 0.000 0.466 21 M N 2.884 122.570 119.600 0.143 0.000 2.843 21 M HA 0.636 5.111 4.480 -0.008 0.000 0.273 21 M C -1.552 174.549 176.300 -0.332 0.000 1.286 21 M CA -1.095 54.189 55.300 -0.028 0.000 0.807 21 M CB 1.927 34.316 32.600 -0.351 0.000 1.684 21 M HN 0.425 nan 8.290 nan 0.000 0.458 22 K N 1.737 121.732 120.400 -0.674 0.000 2.716 22 K HA 0.512 4.827 4.320 -0.008 0.000 0.249 22 K C -3.041 173.187 176.600 -0.620 0.000 1.004 22 K CA -1.280 54.562 56.287 -0.742 0.000 0.968 22 K CB 2.124 33.871 32.500 -1.255 0.000 1.214 22 K HN 0.445 nan 8.250 nan 0.000 0.476 23 P HA 0.140 nan 4.420 nan 0.000 0.274 23 P C -0.691 176.431 177.300 -0.297 0.000 1.246 23 P CA -0.417 62.380 63.100 -0.504 0.000 0.795 23 P CB 1.098 32.395 31.700 -0.672 0.000 1.006 24 A N 1.561 124.264 122.820 -0.195 0.000 2.304 24 A HA 0.395 4.710 4.320 -0.008 0.000 0.271 24 A C 0.125 177.626 177.584 -0.139 0.000 1.091 24 A CA -0.386 51.568 52.037 -0.139 0.000 0.812 24 A CB 0.145 19.078 19.000 -0.112 0.000 1.056 24 A HN 0.542 nan 8.150 nan 0.000 0.489 25 K N 1.773 122.105 120.400 -0.113 0.000 2.450 25 K HA 0.411 4.726 4.320 -0.008 0.000 0.257 25 K C -1.310 175.234 176.600 -0.094 0.000 0.953 25 K CA -0.429 55.796 56.287 -0.103 0.000 0.844 25 K CB 0.523 32.973 32.500 -0.083 0.000 1.103 25 K HN 0.869 nan 8.250 nan 0.000 0.429 26 N N 2.112 120.749 118.700 -0.105 0.000 3.997 26 N HA -0.042 4.693 4.740 -0.008 0.000 0.209 26 N C -1.536 173.913 175.510 -0.103 0.000 1.108 26 N CA -0.379 52.621 53.050 -0.085 0.000 1.020 26 N CB 1.932 40.389 38.487 -0.049 0.000 1.628 26 N HN 0.572 nan 8.380 nan 0.000 0.588 27 T N 0.331 114.834 114.554 -0.085 0.000 2.932 27 T HA 0.381 4.726 4.350 -0.008 0.000 0.312 27 T C 1.328 175.980 174.700 -0.080 0.000 1.071 27 T CA 2.286 64.325 62.100 -0.102 0.000 1.128 27 T CB -0.155 68.661 68.868 -0.087 0.000 0.984 27 T HN 0.879 nan 8.240 nan 0.000 0.549 28 G N 2.841 111.540 108.800 -0.168 0.000 2.159 28 G HA2 -0.195 3.760 3.960 -0.008 0.000 0.256 28 G HA3 -0.195 3.760 3.960 -0.008 0.000 0.256 28 G C 0.195 174.855 174.900 -0.399 0.000 0.977 28 G CA 0.492 45.478 45.100 -0.190 0.000 0.652 28 G HN 1.275 nan 8.290 nan 0.000 0.531 29 I N -3.271 117.019 120.570 -0.467 0.000 3.108 29 I HA 0.929 5.094 4.170 -0.008 0.000 0.312 29 I C -0.382 175.298 176.117 -0.729 0.000 1.095 29 I CA -1.738 59.178 61.300 -0.639 0.000 1.000 29 I CB 2.396 40.101 38.000 -0.491 0.000 1.229 29 I HN -0.030 nan 8.210 nan 0.000 0.454 30 V N 1.433 120.813 119.914 -0.891 0.000 2.841 30 V HA 0.544 4.659 4.120 -0.008 0.000 0.310 30 V C -0.510 175.367 176.094 -0.363 0.000 1.090 30 V CA -0.359 61.515 62.300 -0.709 0.000 0.930 30 V CB 2.198 33.348 31.823 -1.122 0.000 1.014 30 V HN 0.879 nan 8.190 nan 0.000 0.425 31 S N 2.333 117.997 115.700 -0.061 0.000 2.502 31 S HA 0.843 5.308 4.470 -0.008 0.000 0.304 31 S C -0.386 174.448 174.600 0.390 0.000 1.097 31 S CA -0.595 57.710 58.200 0.174 0.000 1.045 31 S CB 1.788 65.046 63.200 0.097 0.000 1.019 31 S HN 1.055 nan 8.310 nan 0.000 0.481 32 S N 1.896 117.936 115.700 0.566 0.000 2.651 32 S HA 0.865 5.330 4.470 -0.008 0.000 0.279 32 S C -1.461 173.671 174.600 0.887 0.000 1.148 32 S CA -0.828 57.774 58.200 0.670 0.000 0.837 32 S CB 1.570 65.137 63.200 0.613 0.000 1.138 32 S HN 0.586 nan 8.310 nan 0.000 0.478 33 F N 2.322 122.710 119.950 0.730 0.000 2.585 33 F HA 0.778 5.301 4.527 -0.008 0.000 0.319 33 F C -1.736 174.536 175.800 0.786 0.000 1.165 33 F CA -0.982 57.423 58.000 0.675 0.000 0.949 33 F CB 1.318 40.695 39.000 0.627 0.000 1.218 33 F HN 0.838 nan 8.300 nan 0.000 0.453 34 F N 1.433 121.256 119.950 -0.212 0.000 2.773 34 F HA 0.756 5.278 4.527 -0.007 0.000 0.314 34 F C -1.240 174.482 175.800 -0.131 0.000 1.160 34 F CA -1.062 56.927 58.000 -0.018 0.000 0.920 34 F CB 0.736 39.839 39.000 0.172 0.000 1.323 34 F HN 0.411 nan 8.300 nan 0.000 0.457 35 T N -0.646 113.931 114.554 0.038 0.000 2.925 35 T HA 0.720 5.065 4.350 -0.008 0.000 0.285 35 T C -1.698 173.083 174.700 0.134 0.000 1.021 35 T CA -0.668 61.378 62.100 -0.089 0.000 1.042 35 T CB 2.081 70.818 68.868 -0.218 0.000 1.037 35 T HN 1.073 nan 8.240 nan 0.000 0.481 36 Y N 0.093 120.343 120.300 -0.084 0.000 2.480 36 Y HA 0.541 5.086 4.550 -0.008 0.000 0.329 36 Y C -1.123 174.717 175.900 -0.101 0.000 1.127 36 Y CA -0.561 57.557 58.100 0.030 0.000 1.037 36 Y CB 2.121 40.653 38.460 0.119 0.000 1.320 36 Y HN 1.036 nan 8.280 nan 0.000 0.446 37 T N 3.800 117.845 114.554 -0.849 0.000 2.952 37 T HA 0.812 5.157 4.350 -0.008 0.000 0.305 37 T C -0.838 173.261 174.700 -1.001 0.000 1.064 37 T CA 0.093 61.694 62.100 -0.832 0.000 1.008 37 T CB 1.064 69.698 68.868 -0.390 0.000 1.078 37 T HN 1.178 nan 8.240 nan 0.000 0.459 38 G N 3.199 111.659 108.800 -0.567 0.000 2.733 38 G HA2 0.645 4.600 3.960 -0.008 0.000 0.288 38 G HA3 0.645 4.600 3.960 -0.008 0.000 0.288 38 G C -2.271 172.654 174.900 0.041 0.000 1.373 38 G CA -1.480 43.463 45.100 -0.261 0.000 0.895 38 G HN 0.446 nan 8.290 nan 0.000 0.479 39 P HA -0.044 nan 4.420 nan 0.000 0.223 39 P C 1.839 179.146 177.300 0.011 0.000 1.144 39 P CA 1.422 64.550 63.100 0.045 0.000 0.783 39 P CB 0.156 31.892 31.700 0.059 0.000 0.771 40 A N -0.404 122.418 122.820 0.005 0.000 2.076 40 A HA -0.197 4.119 4.320 -0.008 0.000 0.220 40 A C 1.652 179.062 177.584 -0.290 0.000 1.160 40 A CA 1.389 53.347 52.037 -0.133 0.000 0.653 40 A CB -1.255 17.663 19.000 -0.136 0.000 0.801 40 A HN 0.368 nan 8.150 nan 0.000 0.455 41 H N -2.907 116.130 119.070 -0.054 0.000 3.233 41 H HA 0.345 4.895 4.556 -0.010 0.000 0.263 41 H C 1.418 176.714 175.328 -0.054 0.000 1.168 41 H CA 0.243 56.257 56.048 -0.056 0.000 1.159 41 H CB 0.588 30.310 29.762 -0.067 0.000 1.593 41 H HN 0.600 nan 8.280 nan 0.000 0.580 42 G N 1.788 110.631 108.800 0.073 0.000 2.848 42 G HA2 -0.440 3.515 3.960 -0.008 0.000 0.246 42 G HA3 -0.440 3.515 3.960 -0.008 0.000 0.246 42 G C 1.045 175.967 174.900 0.038 0.000 1.374 42 G CA 1.541 46.664 45.100 0.038 0.000 0.982 42 G HN 0.704 nan 8.290 nan 0.000 0.563 43 T N -2.695 111.872 114.554 0.021 0.000 13.179 43 T HA -0.336 4.009 4.350 -0.008 0.000 0.419 43 T C 0.663 175.380 174.700 0.029 0.000 1.441 43 T CA 3.710 65.815 62.100 0.008 0.000 2.363 43 T CB -1.388 67.464 68.868 -0.026 0.000 2.812 43 T HN 3.081 nan 8.240 nan 0.000 0.639 44 Q N -0.699 119.130 119.800 0.050 0.000 3.454 44 Q HA 0.215 4.550 4.340 -0.008 0.000 0.141 44 Q C -1.573 174.510 176.000 0.139 0.000 0.983 44 Q CA 0.141 55.999 55.803 0.092 0.000 1.241 44 Q CB -0.836 27.942 28.738 0.068 0.000 1.727 44 Q HN 1.081 nan 8.270 nan 0.000 0.594 45 W N 6.110 127.386 121.300 -0.041 0.000 2.724 45 W HA 0.414 5.069 4.660 -0.008 0.000 0.347 45 W C -1.359 175.138 176.519 -0.037 0.000 1.338 45 W CA 0.282 57.575 57.345 -0.086 0.000 1.450 45 W CB 0.179 29.619 29.460 -0.032 0.000 1.534 45 W HN 0.629 nan 8.180 nan 0.000 0.508 46 D N 4.357 124.868 120.400 0.186 0.000 2.375 46 D HA 0.314 4.949 4.640 -0.008 0.000 0.247 46 D C -0.968 175.385 176.300 0.089 0.000 1.061 46 D CA -0.311 53.727 54.000 0.063 0.000 0.834 46 D CB 1.679 42.493 40.800 0.023 0.000 1.247 46 D HN 0.466 nan 8.370 nan 0.000 0.489 47 E N 2.096 122.363 120.200 0.111 0.000 2.354 47 E HA 0.436 4.782 4.350 -0.008 0.000 0.283 47 E C -1.567 175.099 176.600 0.110 0.000 0.938 47 E CA -0.577 55.956 56.400 0.221 0.000 0.777 47 E CB 1.371 31.417 29.700 0.576 0.000 1.222 47 E HN 0.325 nan 8.360 nan 0.000 0.423 48 I N 3.474 123.991 120.570 -0.088 0.000 2.436 48 I HA 0.408 4.573 4.170 -0.008 0.000 0.289 48 I C -0.774 175.354 176.117 0.018 0.000 1.010 48 I CA -0.834 60.316 61.300 -0.250 0.000 1.098 48 I CB 1.673 39.046 38.000 -1.046 0.000 1.266 48 I HN 0.414 nan 8.210 nan 0.000 0.434 49 D N 7.155 127.717 120.400 0.271 0.000 2.457 49 D HA 0.571 5.207 4.640 -0.008 0.000 0.240 49 D C -0.579 176.082 176.300 0.602 0.000 1.041 49 D CA -0.262 54.009 54.000 0.452 0.000 0.861 49 D CB 3.224 44.245 40.800 0.368 0.000 1.394 49 D HN 0.282 nan 8.370 nan 0.000 0.473 50 I N 1.551 122.524 120.570 0.671 0.000 2.411 50 I HA 0.212 4.377 4.170 -0.008 0.000 0.284 50 I C -0.219 176.073 176.117 0.291 0.000 1.012 50 I CA -0.395 61.253 61.300 0.579 0.000 1.119 50 I CB 1.497 39.956 38.000 0.764 0.000 1.261 50 I HN 0.069 nan 8.210 nan 0.000 0.448 51 E N 5.595 125.794 120.200 -0.001 0.000 2.248 51 E HA 0.498 4.843 4.350 -0.008 0.000 0.267 51 E C -1.531 174.839 176.600 -0.384 0.000 0.877 51 E CA -0.696 55.692 56.400 -0.019 0.000 0.759 51 E CB 2.675 32.448 29.700 0.123 0.000 1.182 51 E HN 0.284 nan 8.360 nan 0.000 0.418 52 F N 2.533 122.437 119.950 -0.078 0.000 2.375 52 F HA 0.258 4.780 4.527 -0.008 0.000 0.361 52 F C -0.466 175.181 175.800 -0.254 0.000 1.117 52 F CA -0.954 56.940 58.000 -0.177 0.000 1.037 52 F CB 0.687 39.578 39.000 -0.181 0.000 1.192 52 F HN 0.193 nan 8.300 nan 0.000 0.452 53 L N 3.559 124.668 121.223 -0.190 0.000 2.369 53 L HA 0.255 4.591 4.340 -0.008 0.000 0.279 53 L C 1.612 178.335 176.870 -0.245 0.000 1.108 53 L CA 0.084 54.718 54.840 -0.344 0.000 0.852 53 L CB 0.346 42.167 42.059 -0.396 0.000 1.169 53 L HN 0.839 nan 8.230 nan 0.000 0.452 54 G N 3.660 112.296 108.800 -0.274 0.000 2.485 54 G HA2 -0.292 3.663 3.960 -0.008 0.000 0.221 54 G HA3 -0.292 3.663 3.960 -0.008 0.000 0.221 54 G C 1.419 176.217 174.900 -0.170 0.000 1.115 54 G CA 0.905 45.886 45.100 -0.200 0.000 0.751 54 G HN 0.819 nan 8.290 nan 0.000 0.567 55 K N -0.498 119.782 120.400 -0.200 0.000 2.281 55 K HA -0.107 4.208 4.320 -0.008 0.000 0.203 55 K C 0.082 176.606 176.600 -0.127 0.000 1.046 55 K CA 1.450 57.642 56.287 -0.159 0.000 0.938 55 K CB 0.191 32.587 32.500 -0.173 0.000 0.737 55 K HN 0.209 nan 8.250 nan 0.000 0.458 56 D N 0.652 120.974 120.400 -0.129 0.000 2.362 56 D HA 0.002 4.637 4.640 -0.008 0.000 0.232 56 D C -0.414 175.831 176.300 -0.091 0.000 1.329 56 D CA -0.360 53.578 54.000 -0.104 0.000 0.944 56 D CB 1.152 41.888 40.800 -0.106 0.000 1.471 56 D HN 0.174 nan 8.370 nan 0.000 0.533 57 T N -0.537 113.975 114.554 -0.069 0.000 3.317 57 T HA 0.026 4.371 4.350 -0.008 0.000 0.250 57 T C 1.346 176.017 174.700 -0.048 0.000 1.106 57 T CA 0.666 62.746 62.100 -0.034 0.000 0.986 57 T CB -0.423 68.415 68.868 -0.050 0.000 1.010 57 T HN 0.321 nan 8.240 nan 0.000 0.560 58 T N -2.058 112.441 114.554 -0.091 0.000 3.086 58 T HA 0.348 4.693 4.350 -0.008 0.000 0.250 58 T C 0.417 174.998 174.700 -0.199 0.000 1.074 58 T CA -0.443 61.568 62.100 -0.149 0.000 0.988 58 T CB 0.094 68.891 68.868 -0.118 0.000 0.988 58 T HN 0.339 nan 8.240 nan 0.000 0.530 59 K N -0.010 120.291 120.400 -0.164 0.000 2.378 59 K HA 0.784 5.100 4.320 -0.008 0.000 0.244 59 K C -1.708 174.744 176.600 -0.247 0.000 1.039 59 K CA -1.045 55.111 56.287 -0.219 0.000 0.863 59 K CB 2.891 35.267 32.500 -0.206 0.000 1.326 59 K HN 0.011 nan 8.250 nan 0.000 0.460 60 V N 0.645 120.305 119.914 -0.424 0.000 2.971 60 V HA 0.312 4.427 4.120 -0.008 0.000 0.309 60 V C -1.725 173.901 176.094 -0.780 0.000 1.130 60 V CA -0.524 61.371 62.300 -0.676 0.000 0.964 60 V CB 2.156 33.491 31.823 -0.813 0.000 1.029 60 V HN 0.804 nan 8.190 nan 0.000 0.427 61 Q N 3.496 122.889 119.800 -0.678 0.000 2.316 61 Q HA 0.592 4.928 4.340 -0.008 0.000 0.264 61 Q C -2.021 173.720 176.000 -0.432 0.000 0.987 61 Q CA -0.543 54.953 55.803 -0.512 0.000 0.852 61 Q CB 1.682 30.319 28.738 -0.170 0.000 1.287 61 Q HN 0.652 nan 8.270 nan 0.000 0.448 62 F N 2.164 121.889 119.950 -0.375 0.000 2.492 62 F HA 0.587 5.109 4.527 -0.008 0.000 0.327 62 F C 0.346 175.963 175.800 -0.306 0.000 1.079 62 F CA -0.821 56.858 58.000 -0.535 0.000 0.967 62 F CB 1.748 39.926 39.000 -1.371 0.000 1.169 62 F HN 0.693 nan 8.300 nan 0.000 0.472 63 N N 0.290 119.082 118.700 0.153 0.000 3.227 63 N HA 0.538 5.274 4.740 -0.008 0.000 0.241 63 N C -2.199 173.527 175.510 0.360 0.000 1.480 63 N CA -0.646 52.489 53.050 0.142 0.000 0.886 63 N CB 2.565 41.081 38.487 0.049 0.000 1.406 63 N HN 0.544 nan 8.380 nan 0.000 0.514 64 Y N -1.372 118.975 120.300 0.078 0.000 2.604 64 Y HA 0.581 5.126 4.550 -0.008 0.000 0.331 64 Y C -2.323 173.507 175.900 -0.117 0.000 1.158 64 Y CA -0.947 57.185 58.100 0.054 0.000 1.056 64 Y CB 0.575 39.015 38.460 -0.033 0.000 1.330 64 Y HN 0.368 nan 8.280 nan 0.000 0.457 65 Y N 0.493 120.816 120.300 0.039 0.000 2.425 65 Y HA 0.715 5.261 4.550 -0.008 0.000 0.344 65 Y C -0.541 175.293 175.900 -0.109 0.000 0.969 65 Y CA -1.062 56.926 58.100 -0.186 0.000 1.052 65 Y CB 2.859 40.961 38.460 -0.597 0.000 1.215 65 Y HN 0.749 nan 8.280 nan 0.000 0.451 66 T N 3.428 118.008 114.554 0.044 0.000 2.906 66 T HA 0.215 4.560 4.350 -0.008 0.000 0.302 66 T C -0.358 174.345 174.700 0.005 0.000 1.002 66 T CA -0.828 61.309 62.100 0.061 0.000 0.988 66 T CB 0.290 69.233 68.868 0.125 0.000 0.972 66 T HN 0.667 nan 8.240 nan 0.000 0.447 67 N N 2.182 120.886 118.700 0.006 0.000 2.758 67 N HA -0.212 4.523 4.740 -0.008 0.000 0.248 67 N C 1.111 176.609 175.510 -0.019 0.000 1.076 67 N CA 1.894 54.959 53.050 0.025 0.000 0.696 67 N CB -1.272 37.240 38.487 0.042 0.000 0.979 67 N HN 1.300 nan 8.380 nan 0.000 0.550 68 G N -2.752 105.943 108.800 -0.174 0.000 2.184 68 G HA2 -0.295 3.660 3.960 -0.008 0.000 0.264 68 G HA3 -0.295 3.660 3.960 -0.008 0.000 0.264 68 G C 0.014 174.745 174.900 -0.282 0.000 0.975 68 G CA 0.480 45.403 45.100 -0.296 0.000 0.642 68 G HN 0.833 nan 8.290 nan 0.000 0.536 69 V N 0.926 120.735 119.914 -0.176 0.000 2.370 69 V HA 0.755 4.871 4.120 -0.008 0.000 0.283 69 V C 1.077 176.999 176.094 -0.286 0.000 1.023 69 V CA 0.266 62.467 62.300 -0.165 0.000 0.857 69 V CB 1.078 32.849 31.823 -0.087 0.000 0.985 69 V HN 0.611 nan 8.190 nan 0.000 0.443 70 G N 2.635 111.103 108.800 -0.554 0.000 3.310 70 G HA2 0.572 4.527 3.960 -0.008 0.000 0.176 70 G HA3 0.572 4.527 3.960 -0.008 0.000 0.176 70 G C 0.800 175.056 174.900 -1.073 0.000 1.307 70 G CA -0.095 44.341 45.100 -1.107 0.000 0.935 70 G HN 1.651 nan 8.290 nan 0.000 0.628 71 G N -1.072 107.201 108.800 -0.877 0.000 2.246 71 G HA2 -0.212 3.743 3.960 -0.008 0.000 0.273 71 G HA3 -0.212 3.743 3.960 -0.008 0.000 0.273 71 G C 0.256 174.677 174.900 -0.799 0.000 1.055 71 G CA 0.977 45.655 45.100 -0.702 0.000 0.851 71 G HN 0.882 nan 8.290 nan 0.000 0.500 72 H N -0.694 118.076 119.070 -0.501 0.000 2.528 72 H HA 0.370 4.921 4.556 -0.008 0.000 0.282 72 H C 0.722 175.887 175.328 -0.271 0.000 1.097 72 H CA -0.263 55.529 56.048 -0.427 0.000 1.121 72 H CB 0.482 29.752 29.762 -0.820 0.000 1.590 72 H HN 0.445 nan 8.280 nan 0.000 0.553 73 E N 1.937 122.003 120.200 -0.222 0.000 2.529 73 E HA 0.025 4.370 4.350 -0.008 0.000 0.259 73 E C 0.094 176.579 176.600 -0.193 0.000 0.966 73 E CA 0.469 56.754 56.400 -0.192 0.000 0.937 73 E CB 0.415 29.988 29.700 -0.212 0.000 0.923 73 E HN 0.194 nan 8.360 nan 0.000 0.468 74 K N 2.067 122.312 120.400 -0.258 0.000 2.578 74 K HA 0.342 4.658 4.320 -0.008 0.000 0.250 74 K C -1.762 174.578 176.600 -0.434 0.000 0.955 74 K CA -0.569 55.490 56.287 -0.379 0.000 0.825 74 K CB 1.126 33.205 32.500 -0.701 0.000 1.151 74 K HN 0.274 nan 8.250 nan 0.000 0.432 75 V N 6.493 126.200 119.914 -0.346 0.000 2.383 75 V HA 0.441 4.557 4.120 -0.008 0.000 0.275 75 V C -0.027 175.853 176.094 -0.358 0.000 1.036 75 V CA -0.635 61.453 62.300 -0.354 0.000 0.889 75 V CB 0.431 32.117 31.823 -0.228 0.000 0.985 75 V HN 0.753 nan 8.190 nan 0.000 0.459 76 I N 2.333 122.630 120.570 -0.455 0.000 2.603 76 I HA 0.705 4.870 4.170 -0.008 0.000 0.300 76 I C 0.012 175.969 176.117 -0.268 0.000 1.017 76 I CA -0.097 61.013 61.300 -0.316 0.000 1.098 76 I CB 2.284 40.133 38.000 -0.252 0.000 1.279 76 I HN 0.335 nan 8.210 nan 0.000 0.437 77 S N 4.466 120.057 115.700 -0.181 0.000 2.513 77 S HA 0.480 4.945 4.470 -0.008 0.000 0.276 77 S C 0.934 175.417 174.600 -0.194 0.000 1.254 77 S CA -0.581 57.514 58.200 -0.176 0.000 1.053 77 S CB 0.947 64.074 63.200 -0.121 0.000 0.958 77 S HN 0.680 nan 8.310 nan 0.000 0.491 78 L N 2.835 123.872 121.223 -0.309 0.000 2.307 78 L HA 0.224 4.559 4.340 -0.008 0.000 0.211 78 L C 1.953 178.571 176.870 -0.420 0.000 1.099 78 L CA 0.616 55.160 54.840 -0.494 0.000 0.816 78 L CB -0.415 41.005 42.059 -1.065 0.000 0.952 78 L HN 0.963 nan 8.230 nan 0.000 0.455 79 G N 0.236 108.875 108.800 -0.269 0.000 2.175 79 G HA2 -0.292 3.663 3.960 -0.008 0.000 0.244 79 G HA3 -0.292 3.663 3.960 -0.008 0.000 0.244 79 G C 0.135 175.066 174.900 0.051 0.000 0.982 79 G CA 0.230 45.295 45.100 -0.059 0.000 0.641 79 G HN 0.341 nan 8.290 nan 0.000 0.527 80 F N -1.823 118.122 119.950 -0.008 0.000 2.741 80 F HA 0.719 5.241 4.527 -0.008 0.000 0.313 80 F C -1.139 174.651 175.800 -0.016 0.000 1.153 80 F CA -1.830 56.167 58.000 -0.005 0.000 0.931 80 F CB 0.739 39.736 39.000 -0.005 0.000 1.335 80 F HN -0.068 nan 8.300 nan 0.000 0.460 81 D N 1.290 121.850 120.400 0.267 0.000 2.380 81 D HA 0.425 5.060 4.640 -0.008 0.000 0.230 81 D C 1.045 177.511 176.300 0.277 0.000 1.154 81 D CA 0.318 54.406 54.000 0.148 0.000 0.859 81 D CB 1.808 42.658 40.800 0.083 0.000 1.045 81 D HN 0.857 nan 8.370 nan 0.000 0.495 82 A N 3.056 126.005 122.820 0.215 0.000 2.032 82 A HA -0.203 4.113 4.320 -0.008 0.000 0.221 82 A C 1.993 179.593 177.584 0.027 0.000 1.165 82 A CA 1.941 54.127 52.037 0.249 0.000 0.645 82 A CB -0.366 18.681 19.000 0.078 0.000 0.807 82 A HN 0.587 nan 8.150 nan 0.000 0.453 83 S N -1.121 114.549 115.700 -0.050 0.000 2.607 83 S HA 0.056 4.521 4.470 -0.008 0.000 0.224 83 S C 1.323 175.862 174.600 -0.103 0.000 0.969 83 S CA 0.926 59.045 58.200 -0.134 0.000 0.927 83 S CB -0.137 62.989 63.200 -0.124 0.000 0.772 83 S HN 0.591 nan 8.310 nan 0.000 0.533 84 K N 0.633 121.021 120.400 -0.020 0.000 2.379 84 K HA 0.363 4.679 4.320 -0.008 0.000 0.194 84 K C 0.891 177.461 176.600 -0.050 0.000 1.031 84 K CA 0.362 56.640 56.287 -0.016 0.000 1.037 84 K CB 0.558 33.081 32.500 0.038 0.000 0.824 84 K HN 0.507 nan 8.250 nan 0.000 0.516 85 G N -0.430 108.311 108.800 -0.097 0.000 2.550 85 G HA2 0.366 4.321 3.960 -0.008 0.000 0.293 85 G HA3 0.366 4.321 3.960 -0.008 0.000 0.293 85 G C -1.723 172.978 174.900 -0.332 0.000 1.402 85 G CA -0.958 44.038 45.100 -0.173 0.000 0.784 85 G HN -0.062 nan 8.290 nan 0.000 0.482 86 F N 0.481 120.310 119.950 -0.201 0.000 2.396 86 F HA 0.628 5.150 4.527 -0.008 0.000 0.343 86 F C 0.737 176.289 175.800 -0.414 0.000 1.104 86 F CA 0.348 58.234 58.000 -0.190 0.000 1.161 86 F CB 1.526 40.432 39.000 -0.156 0.000 1.146 86 F HN 0.346 nan 8.300 nan 0.000 0.522 87 H N -0.794 118.271 119.070 -0.008 0.000 2.894 87 H HA 0.452 5.003 4.556 -0.008 0.000 0.368 87 H C -0.798 174.336 175.328 -0.323 0.000 1.181 87 H CA -0.904 55.018 56.048 -0.210 0.000 1.146 87 H CB 1.699 31.244 29.762 -0.361 0.000 1.839 87 H HN 0.373 nan 8.280 nan 0.000 0.557 88 T N 2.235 116.659 114.554 -0.216 0.000 2.749 88 T HA 0.331 4.676 4.350 -0.008 0.000 0.287 88 T C -1.009 173.520 174.700 -0.285 0.000 0.970 88 T CA -0.482 61.502 62.100 -0.193 0.000 0.980 88 T CB -0.251 68.636 68.868 0.032 0.000 0.924 88 T HN 0.264 nan 8.240 nan 0.000 0.456 89 Y N 1.460 121.896 120.300 0.225 0.000 2.377 89 Y HA 0.710 5.255 4.550 -0.008 0.000 0.339 89 Y C 0.314 176.380 175.900 0.277 0.000 1.011 89 Y CA -1.005 57.315 58.100 0.367 0.000 1.093 89 Y CB 1.641 40.393 38.460 0.486 0.000 1.201 89 Y HN 0.804 nan 8.280 nan 0.000 0.455 90 A N 2.712 125.843 122.820 0.518 0.000 2.609 90 A HA 0.903 5.218 4.320 -0.008 0.000 0.291 90 A C -1.963 175.899 177.584 0.464 0.000 1.096 90 A CA -0.792 51.460 52.037 0.358 0.000 0.684 90 A CB 1.249 20.413 19.000 0.275 0.000 1.282 90 A HN 0.692 nan 8.150 nan 0.000 0.412 91 F N -0.443 119.736 119.950 0.382 0.000 2.574 91 F HA 0.695 5.216 4.527 -0.009 0.000 0.313 91 F C -1.013 174.966 175.800 0.297 0.000 1.130 91 F CA -1.095 56.963 58.000 0.096 0.000 0.936 91 F CB 1.588 40.298 39.000 -0.483 0.000 1.219 91 F HN 0.385 nan 8.300 nan 0.000 0.445 92 D N 3.209 123.904 120.400 0.491 0.000 2.396 92 D HA 0.145 4.780 4.640 -0.008 0.000 0.225 92 D C -1.702 174.880 176.300 0.470 0.000 1.121 92 D CA 0.013 54.310 54.000 0.494 0.000 0.853 92 D CB 0.674 41.789 40.800 0.525 0.000 1.043 92 D HN 0.649 nan 8.370 nan 0.000 0.500 93 W N 5.943 127.440 121.300 0.329 0.000 2.294 93 W HA 0.382 5.036 4.660 -0.009 0.000 0.314 93 W C -1.216 175.379 176.519 0.127 0.000 1.044 93 W CA -0.672 56.789 57.345 0.193 0.000 1.284 93 W CB 0.534 30.197 29.460 0.339 0.000 1.231 93 W HN 0.230 nan 8.180 nan 0.000 0.419 94 Q N 6.439 126.093 119.800 -0.243 0.000 2.458 94 Q HA 0.350 4.685 4.340 -0.008 0.000 0.282 94 Q C -1.718 173.771 176.000 -0.851 0.000 1.106 94 Q CA -2.035 53.309 55.803 -0.765 0.000 0.814 94 Q CB 1.393 29.457 28.738 -1.123 0.000 1.425 94 Q HN 0.178 nan 8.270 nan 0.000 0.437 95 P HA -0.131 nan 4.420 nan 0.000 0.216 95 P C 0.670 177.788 177.300 -0.304 0.000 1.150 95 P CA 1.641 64.282 63.100 -0.764 0.000 0.843 95 P CB 0.217 31.520 31.700 -0.661 0.000 0.787 96 G N -2.635 105.992 108.800 -0.289 0.000 3.575 96 G HA2 0.366 4.321 3.960 -0.008 0.000 0.273 96 G HA3 0.366 4.321 3.960 -0.008 0.000 0.273 96 G C -0.461 174.466 174.900 0.045 0.000 1.053 96 G CA -0.069 44.986 45.100 -0.075 0.000 0.803 96 G HN 0.312 nan 8.290 nan 0.000 0.528 97 Y N -2.173 118.106 120.300 -0.036 0.000 2.713 97 Y HA 0.713 5.259 4.550 -0.007 0.000 0.335 97 Y C -1.552 174.312 175.900 -0.061 0.000 1.222 97 Y CA -2.440 55.626 58.100 -0.056 0.000 1.061 97 Y CB 0.933 39.366 38.460 -0.045 0.000 1.314 97 Y HN -0.116 nan 8.280 nan 0.000 0.453 98 I N 2.133 122.735 120.570 0.053 0.000 2.499 98 I HA 0.458 4.624 4.170 -0.008 0.000 0.288 98 I C -1.125 174.878 176.117 -0.189 0.000 1.048 98 I CA -0.910 60.263 61.300 -0.212 0.000 1.062 98 I CB 2.221 39.737 38.000 -0.806 0.000 1.238 98 I HN 0.520 nan 8.210 nan 0.000 0.426 99 K N 6.033 126.398 120.400 -0.057 0.000 2.323 99 K HA 0.471 4.786 4.320 -0.008 0.000 0.259 99 K C -1.473 175.046 176.600 -0.134 0.000 0.947 99 K CA -0.611 55.637 56.287 -0.065 0.000 0.819 99 K CB 2.010 34.511 32.500 0.002 0.000 1.109 99 K HN 0.444 nan 8.250 nan 0.000 0.429 100 W N 3.032 124.203 121.300 -0.215 0.000 2.551 100 W HA 0.335 4.990 4.660 -0.008 0.000 0.330 100 W C -0.527 175.825 176.519 -0.279 0.000 1.063 100 W CA -0.601 56.607 57.345 -0.229 0.000 1.222 100 W CB 1.245 30.160 29.460 -0.910 0.000 1.349 100 W HN 0.480 nan 8.180 nan 0.000 0.536 101 Y N 0.354 120.878 120.300 0.373 0.000 2.512 101 Y HA 0.478 5.023 4.550 -0.008 0.000 0.348 101 Y C -0.113 176.037 175.900 0.417 0.000 0.990 101 Y CA -1.186 57.122 58.100 0.345 0.000 1.033 101 Y CB 1.667 40.280 38.460 0.255 0.000 1.259 101 Y HN -0.075 nan 8.280 nan 0.000 0.461 102 V N 2.502 122.728 119.914 0.521 0.000 2.407 102 V HA 0.253 4.368 4.120 -0.008 0.000 0.291 102 V C -0.738 175.530 176.094 0.289 0.000 1.018 102 V CA -1.160 61.385 62.300 0.407 0.000 0.842 102 V CB 1.295 33.399 31.823 0.468 0.000 0.996 102 V HN 0.915 nan 8.190 nan 0.000 0.426 103 D N 4.316 124.810 120.400 0.156 0.000 2.737 103 D HA -0.207 4.428 4.640 -0.008 0.000 0.233 103 D C 1.372 177.780 176.300 0.179 0.000 1.155 103 D CA 1.772 55.859 54.000 0.146 0.000 0.667 103 D CB -1.068 39.824 40.800 0.153 0.000 1.060 103 D HN 1.429 nan 8.370 nan 0.000 0.427 104 G N -2.363 106.565 108.800 0.214 0.000 2.179 104 G HA2 -0.316 3.639 3.960 -0.008 0.000 0.260 104 G HA3 -0.316 3.639 3.960 -0.008 0.000 0.260 104 G C 0.363 175.456 174.900 0.323 0.000 0.977 104 G CA 0.316 45.533 45.100 0.196 0.000 0.641 104 G HN 0.632 nan 8.290 nan 0.000 0.533 105 V N 2.619 122.748 119.914 0.358 0.000 2.394 105 V HA 0.562 4.677 4.120 -0.008 0.000 0.282 105 V C 0.967 177.265 176.094 0.339 0.000 1.031 105 V CA -1.105 61.391 62.300 0.327 0.000 0.881 105 V CB 1.771 33.736 31.823 0.237 0.000 0.982 105 V HN 0.372 nan 8.190 nan 0.000 0.451 106 L N 5.841 127.195 121.223 0.219 0.000 2.513 106 L HA 0.224 4.559 4.340 -0.008 0.000 0.272 106 L C 0.775 177.659 176.870 0.025 0.000 1.187 106 L CA 0.801 55.560 54.840 -0.135 0.000 0.895 106 L CB 0.577 42.575 42.059 -0.103 0.000 1.147 106 L HN 0.713 nan 8.230 nan 0.000 0.483 107 K N 3.339 123.783 120.400 0.073 0.000 2.511 107 K HA 0.152 4.467 4.320 -0.008 0.000 0.209 107 K C -0.467 176.338 176.600 0.342 0.000 1.301 107 K CA 0.016 56.448 56.287 0.241 0.000 0.967 107 K CB 0.694 33.431 32.500 0.394 0.000 1.109 107 K HN 0.718 nan 8.250 nan 0.000 0.561 108 H N -0.745 118.426 119.070 0.169 0.000 3.085 108 H HA 0.397 4.948 4.556 -0.008 0.000 0.356 108 H C -1.555 173.933 175.328 0.266 0.000 1.178 108 H CA -0.263 55.918 56.048 0.222 0.000 1.214 108 H CB 1.487 31.412 29.762 0.272 0.000 1.881 108 H HN -0.168 nan 8.280 nan 0.000 0.538 109 T N 2.809 117.155 114.554 -0.346 0.000 2.876 109 T HA 0.833 5.178 4.350 -0.008 0.000 0.289 109 T C -0.920 173.584 174.700 -0.327 0.000 1.014 109 T CA -0.221 61.749 62.100 -0.216 0.000 0.986 109 T CB 1.474 70.261 68.868 -0.134 0.000 1.021 109 T HN 0.753 nan 8.240 nan 0.000 0.458 110 A N 1.162 123.951 122.820 -0.051 0.000 2.414 110 A HA 0.778 5.093 4.320 -0.008 0.000 0.306 110 A C 0.652 178.259 177.584 0.038 0.000 1.054 110 A CA -0.716 51.350 52.037 0.048 0.000 0.724 110 A CB 1.235 20.409 19.000 0.289 0.000 1.267 110 A HN 0.911 nan 8.150 nan 0.000 0.418 111 T N -1.739 112.856 114.554 0.067 0.000 3.087 111 T HA 0.534 4.879 4.350 -0.008 0.000 0.283 111 T C 0.455 175.197 174.700 0.070 0.000 0.956 111 T CA 0.720 62.860 62.100 0.066 0.000 0.894 111 T CB 0.018 68.927 68.868 0.069 0.000 1.160 111 T HN 1.501 nan 8.240 nan 0.000 0.532 112 A N 1.960 124.847 122.820 0.111 0.000 2.274 112 A HA 0.688 5.003 4.320 -0.008 0.000 0.309 112 A C 0.537 178.211 177.584 0.149 0.000 1.226 112 A CA -0.473 51.641 52.037 0.129 0.000 0.853 112 A CB -0.183 18.910 19.000 0.154 0.000 1.146 112 A HN 0.395 nan 8.150 nan 0.000 0.518 113 N N 0.960 119.728 118.700 0.112 0.000 2.714 113 N HA -0.158 4.577 4.740 -0.008 0.000 0.253 113 N C -0.641 174.950 175.510 0.135 0.000 1.024 113 N CA 0.667 53.790 53.050 0.122 0.000 0.726 113 N CB -1.470 37.100 38.487 0.138 0.000 0.908 113 N HN 0.658 nan 8.380 nan 0.000 0.542 114 I N 0.834 121.432 120.570 0.048 0.000 2.588 114 I HA 0.168 4.333 4.170 -0.008 0.000 0.283 114 I C -1.383 174.805 176.117 0.118 0.000 1.119 114 I CA -1.592 59.684 61.300 -0.039 0.000 1.419 114 I CB 0.549 38.519 38.000 -0.050 0.000 1.394 114 I HN 0.195 nan 8.210 nan 0.000 0.562 115 P HA 0.033 nan 4.420 nan 0.000 0.270 115 P C -0.122 177.486 177.300 0.514 0.000 1.223 115 P CA -0.071 63.146 63.100 0.196 0.000 0.785 115 P CB 0.614 32.287 31.700 -0.045 0.000 0.923 116 S N -2.576 113.357 115.700 0.388 0.000 2.820 116 S HA 0.113 4.578 4.470 -0.008 0.000 0.265 116 S C 0.190 174.847 174.600 0.095 0.000 1.043 116 S CA -0.219 58.161 58.200 0.300 0.000 1.245 116 S CB -0.595 62.740 63.200 0.225 0.000 1.187 116 S HN 0.331 nan 8.310 nan 0.000 0.673 117 T N 5.849 120.517 114.554 0.189 0.000 2.743 117 T HA 0.480 4.825 4.350 -0.008 0.000 0.293 117 T C -2.775 172.013 174.700 0.146 0.000 0.945 117 T CA -1.165 60.982 62.100 0.079 0.000 1.030 117 T CB 1.020 69.913 68.868 0.043 0.000 0.912 117 T HN 0.183 nan 8.240 nan 0.000 0.483 118 P HA 0.347 nan 4.420 nan 0.000 0.266 118 P C 0.106 177.395 177.300 -0.018 0.000 1.195 118 P CA 0.000 63.115 63.100 0.025 0.000 0.768 118 P CB 0.641 32.270 31.700 -0.119 0.000 0.838 119 G N 1.304 110.105 108.800 0.003 0.000 2.788 119 G HA2 0.491 4.446 3.960 -0.008 0.000 0.293 119 G HA3 0.491 4.446 3.960 -0.008 0.000 0.293 119 G C -1.316 173.531 174.900 -0.088 0.000 1.392 119 G CA -0.850 44.186 45.100 -0.108 0.000 0.810 119 G HN 0.305 nan 8.290 nan 0.000 0.508 120 K N -0.346 119.977 120.400 -0.128 0.000 2.118 120 K HA 0.469 4.784 4.320 -0.008 0.000 0.264 120 K C -0.342 176.206 176.600 -0.087 0.000 1.000 120 K CA -0.394 55.831 56.287 -0.104 0.000 0.929 120 K CB 1.935 34.347 32.500 -0.145 0.000 1.021 120 K HN 0.261 nan 8.250 nan 0.000 0.463 121 I N 3.226 123.758 120.570 -0.063 0.000 2.395 121 I HA 0.182 4.348 4.170 -0.008 0.000 0.289 121 I C 0.006 176.025 176.117 -0.162 0.000 1.023 121 I CA 0.158 61.392 61.300 -0.110 0.000 1.350 121 I CB 0.544 38.600 38.000 0.093 0.000 1.409 121 I HN 0.366 nan 8.210 nan 0.000 0.507 122 M N 6.985 126.286 119.600 -0.499 0.000 2.501 122 M HA 0.561 5.037 4.480 -0.008 0.000 0.293 122 M C -1.132 174.901 176.300 -0.445 0.000 1.192 122 M CA -0.523 54.451 55.300 -0.544 0.000 0.886 122 M CB 2.825 34.778 32.600 -1.078 0.000 1.710 122 M HN 0.445 nan 8.290 nan 0.000 0.457 123 M N 2.880 122.421 119.600 -0.098 0.000 2.327 123 M HA 0.483 4.958 4.480 -0.008 0.000 0.298 123 M C -1.126 175.297 176.300 0.206 0.000 1.065 123 M CA -0.540 54.820 55.300 0.100 0.000 0.916 123 M CB 2.310 34.734 32.600 -0.293 0.000 1.630 123 M HN 0.806 nan 8.290 nan 0.000 0.442 124 N N 2.591 121.569 118.700 0.463 0.000 2.732 124 N HA 0.816 5.551 4.740 -0.008 0.000 0.259 124 N C -2.211 173.652 175.510 0.588 0.000 1.402 124 N CA -0.929 52.412 53.050 0.486 0.000 0.829 124 N CB 1.633 40.396 38.487 0.459 0.000 1.495 124 N HN 0.565 nan 8.380 nan 0.000 0.511 125 L N 0.204 121.793 121.223 0.610 0.000 2.470 125 L HA 0.826 5.161 4.340 -0.008 0.000 0.268 125 L C -1.853 175.307 176.870 0.482 0.000 0.964 125 L CA -0.290 54.788 54.840 0.395 0.000 0.839 125 L CB 1.024 43.239 42.059 0.260 0.000 1.276 125 L HN 0.802 nan 8.230 nan 0.000 0.403 126 W N 3.133 124.478 121.300 0.075 0.000 3.005 126 W HA 0.478 5.134 4.660 -0.007 0.000 0.343 126 W C -1.802 174.540 176.519 -0.295 0.000 1.243 126 W CA -0.791 56.517 57.345 -0.062 0.000 1.186 126 W CB 1.078 30.601 29.460 0.105 0.000 1.453 126 W HN 0.783 nan 8.180 nan 0.000 0.575 127 N N 0.512 119.097 118.700 -0.192 0.000 2.362 127 N HA 0.653 5.389 4.740 -0.008 0.000 0.298 127 N C -0.252 175.162 175.510 -0.161 0.000 1.048 127 N CA -0.622 52.099 53.050 -0.547 0.000 0.858 127 N CB 2.527 40.293 38.487 -1.200 0.000 1.218 127 N HN 0.712 nan 8.380 nan 0.000 0.488 128 G N -0.523 108.143 108.800 -0.223 0.000 2.511 128 G HA2 0.581 4.536 3.960 -0.008 0.000 0.316 128 G HA3 0.581 4.536 3.960 -0.008 0.000 0.316 128 G C -1.058 173.847 174.900 0.008 0.000 1.210 128 G CA -0.565 44.544 45.100 0.014 0.000 0.969 128 G HN 0.565 nan 8.290 nan 0.000 0.492 129 T N -2.263 112.328 114.554 0.062 0.000 2.993 129 T HA 0.506 4.851 4.350 -0.008 0.000 0.312 129 T C 0.736 175.480 174.700 0.073 0.000 1.115 129 T CA 1.089 63.225 62.100 0.061 0.000 1.027 129 T CB 0.746 69.654 68.868 0.068 0.000 1.116 129 T HN 2.187 nan 8.240 nan 0.000 0.464 130 G N 2.069 110.907 108.800 0.062 0.000 2.159 130 G HA2 -0.221 3.734 3.960 -0.008 0.000 0.256 130 G HA3 -0.221 3.734 3.960 -0.008 0.000 0.256 130 G C 0.478 175.429 174.900 0.084 0.000 0.977 130 G CA 0.683 45.821 45.100 0.064 0.000 0.652 130 G HN 1.830 nan 8.290 nan 0.000 0.531 131 V N -2.861 117.115 119.914 0.103 0.000 2.838 131 V HA 0.439 4.554 4.120 -0.008 0.000 0.363 131 V C 1.190 177.351 176.094 0.112 0.000 1.324 131 V CA 0.396 62.790 62.300 0.157 0.000 1.220 131 V CB 0.544 32.551 31.823 0.306 0.000 1.328 131 V HN -0.009 nan 8.190 nan 0.000 0.595 132 D N 2.643 123.076 120.400 0.055 0.000 2.228 132 D HA -0.215 4.421 4.640 -0.008 0.000 0.203 132 D C 1.899 178.214 176.300 0.025 0.000 0.988 132 D CA 2.067 56.078 54.000 0.017 0.000 0.864 132 D CB 0.016 40.820 40.800 0.006 0.000 0.928 132 D HN 0.814 nan 8.370 nan 0.000 0.469 133 D N -0.671 119.765 120.400 0.059 0.000 2.178 133 D HA -0.173 4.463 4.640 -0.008 0.000 0.202 133 D C 2.038 178.407 176.300 0.116 0.000 0.974 133 D CA 0.519 54.556 54.000 0.062 0.000 0.841 133 D CB -0.702 40.133 40.800 0.059 0.000 0.953 133 D HN 0.316 nan 8.370 nan 0.000 0.478 134 W N 1.350 122.612 121.300 -0.063 0.000 2.526 134 W HA 0.216 4.871 4.660 -0.008 0.000 0.294 134 W C 1.798 178.255 176.519 -0.104 0.000 1.181 134 W CA 0.645 57.942 57.345 -0.079 0.000 1.373 134 W CB -0.326 29.095 29.460 -0.066 0.000 1.112 134 W HN -0.107 nan 8.180 nan 0.000 0.545 135 L N 0.497 121.588 121.223 -0.220 0.000 2.638 135 L HA 0.387 4.723 4.340 -0.008 0.000 0.232 135 L C 1.051 177.762 176.870 -0.265 0.000 1.099 135 L CA 0.490 55.057 54.840 -0.455 0.000 0.883 135 L CB -0.801 40.922 42.059 -0.561 0.000 1.136 135 L HN 0.095 nan 8.230 nan 0.000 0.492 136 G N 0.408 109.121 108.800 -0.145 0.000 2.730 136 G HA2 -0.197 3.758 3.960 -0.008 0.000 0.686 136 G HA3 -0.197 3.758 3.960 -0.008 0.000 0.686 136 G C -0.344 174.504 174.900 -0.086 0.000 1.343 136 G CA -0.483 44.556 45.100 -0.102 0.000 0.826 136 G HN 0.118 nan 8.290 nan 0.000 0.582 137 S N -0.140 115.526 115.700 -0.058 0.000 2.592 137 S HA 0.484 4.949 4.470 -0.008 0.000 0.271 137 S C -0.101 174.487 174.600 -0.020 0.000 1.326 137 S CA -0.291 57.887 58.200 -0.036 0.000 1.024 137 S CB 1.438 64.617 63.200 -0.036 0.000 0.921 137 S HN 1.200 nan 8.310 nan 0.000 0.527 138 Y N 2.961 123.165 120.300 -0.159 0.000 2.316 138 Y HA 0.239 4.784 4.550 -0.007 0.000 0.331 138 Y C 1.122 176.919 175.900 -0.172 0.000 1.083 138 Y CA -1.241 56.733 58.100 -0.211 0.000 1.206 138 Y CB 0.210 38.499 38.460 -0.285 0.000 1.195 138 Y HN 0.837 nan 8.280 nan 0.000 0.497 139 N N 3.103 121.396 118.700 -0.678 0.000 2.270 139 N HA 0.216 4.951 4.740 -0.008 0.000 0.198 139 N C 0.975 176.029 175.510 -0.760 0.000 1.117 139 N CA 0.358 53.061 53.050 -0.578 0.000 0.845 139 N CB 0.327 38.641 38.487 -0.288 0.000 0.980 139 N HN 0.938 nan 8.380 nan 0.000 0.486 140 G N 0.111 107.906 108.800 -1.674 0.000 2.176 140 G HA2 -0.302 3.653 3.960 -0.008 0.000 0.253 140 G HA3 -0.302 3.653 3.960 -0.008 0.000 0.253 140 G C 0.282 174.975 174.900 -0.346 0.000 0.979 140 G CA -0.040 44.563 45.100 -0.828 0.000 0.641 140 G HN 0.718 nan 8.290 nan 0.000 0.530 141 A N 0.147 122.740 122.820 -0.378 0.000 2.531 141 A HA 0.579 4.894 4.320 -0.008 0.000 0.236 141 A C 0.501 178.109 177.584 0.040 0.000 1.062 141 A CA 1.390 53.370 52.037 -0.096 0.000 0.760 141 A CB -0.005 18.946 19.000 -0.082 0.000 0.995 141 A HN 2.286 nan 8.150 nan 0.000 0.501 142 N N 0.409 119.131 118.700 0.036 0.000 3.545 142 N HA 0.562 5.297 4.740 -0.008 0.000 0.227 142 N C -3.303 172.203 175.510 -0.007 0.000 1.380 142 N CA -1.147 51.920 53.050 0.028 0.000 0.892 142 N CB 0.692 39.269 38.487 0.150 0.000 1.441 142 N HN 0.396 nan 8.380 nan 0.000 0.497 143 P HA 0.444 nan 4.420 nan 0.000 0.277 143 P C -1.106 175.946 177.300 -0.414 0.000 1.240 143 P CA -0.389 62.568 63.100 -0.237 0.000 0.798 143 P CB 0.961 32.491 31.700 -0.285 0.000 0.979 144 L N 1.728 122.628 121.223 -0.539 0.000 2.354 144 L HA 0.502 4.838 4.340 -0.008 0.000 0.269 144 L C -0.793 175.689 176.870 -0.648 0.000 1.005 144 L CA -0.888 53.688 54.840 -0.440 0.000 0.819 144 L CB 1.558 43.496 42.059 -0.203 0.000 1.311 144 L HN 0.358 nan 8.230 nan 0.000 0.423 145 Y N 0.633 120.919 120.300 -0.023 0.000 2.512 145 Y HA 0.742 5.287 4.550 -0.008 0.000 0.348 145 Y C -0.076 175.786 175.900 -0.062 0.000 0.990 145 Y CA -0.956 57.130 58.100 -0.022 0.000 1.033 145 Y CB 2.257 40.704 38.460 -0.021 0.000 1.259 145 Y HN 0.511 nan 8.280 nan 0.000 0.461 146 A N 1.939 124.841 122.820 0.136 0.000 2.343 146 A HA 0.774 5.089 4.320 -0.008 0.000 0.316 146 A C -1.018 176.545 177.584 -0.035 0.000 1.104 146 A CA -0.726 51.290 52.037 -0.035 0.000 0.768 146 A CB 0.893 19.899 19.000 0.009 0.000 1.213 146 A HN 0.790 nan 8.150 nan 0.000 0.456 147 E N 0.560 120.621 120.200 -0.232 0.000 2.227 147 E HA 0.580 4.925 4.350 -0.008 0.000 0.268 147 E C -1.895 174.625 176.600 -0.134 0.000 0.907 147 E CA -0.426 55.950 56.400 -0.042 0.000 0.786 147 E CB 2.093 31.869 29.700 0.127 0.000 1.191 147 E HN 0.610 nan 8.360 nan 0.000 0.411 148 Y N 0.774 121.156 120.300 0.136 0.000 2.373 148 Y HA 0.136 4.682 4.550 -0.007 0.000 0.336 148 Y C 0.441 176.348 175.900 0.012 0.000 0.979 148 Y CA -0.840 57.326 58.100 0.110 0.000 1.080 148 Y CB 1.546 40.015 38.460 0.015 0.000 1.190 148 Y HN 0.555 nan 8.280 nan 0.000 0.446 149 D N 2.776 123.197 120.400 0.035 0.000 2.216 149 D HA -0.006 4.630 4.640 -0.008 0.000 0.208 149 D C -0.301 176.037 176.300 0.063 0.000 0.960 149 D CA 1.272 55.203 54.000 -0.116 0.000 0.861 149 D CB 0.483 41.051 40.800 -0.387 0.000 0.985 149 D HN 0.562 nan 8.370 nan 0.000 0.493 150 W N -1.084 120.205 121.300 -0.018 0.000 3.059 150 W HA 0.545 5.199 4.660 -0.009 0.000 0.329 150 W C -1.935 174.568 176.519 -0.027 0.000 1.246 150 W CA -0.905 56.356 57.345 -0.140 0.000 1.190 150 W CB 0.402 29.748 29.460 -0.189 0.000 1.423 150 W HN -0.422 nan 8.180 nan 0.000 0.571 151 V N 1.819 121.918 119.914 0.308 0.000 2.789 151 V HA 0.585 4.701 4.120 -0.008 0.000 0.311 151 V C -0.676 175.727 176.094 0.514 0.000 1.073 151 V CA -0.841 61.695 62.300 0.394 0.000 0.921 151 V CB 2.020 34.104 31.823 0.435 0.000 1.009 151 V HN 0.517 nan 8.190 nan 0.000 0.426 152 K N 3.167 123.947 120.400 0.633 0.000 2.501 152 K HA 0.583 4.899 4.320 -0.008 0.000 0.252 152 K C -2.272 174.582 176.600 0.423 0.000 0.934 152 K CA -0.679 55.937 56.287 0.548 0.000 0.797 152 K CB 2.255 35.102 32.500 0.578 0.000 1.270 152 K HN 0.676 nan 8.250 nan 0.000 0.431 153 Y N 1.967 122.389 120.300 0.203 0.000 2.338 153 Y HA 0.443 4.988 4.550 -0.008 0.000 0.333 153 Y C -1.528 174.363 175.900 -0.014 0.000 0.968 153 Y CA -0.322 57.735 58.100 -0.071 0.000 1.123 153 Y CB 2.159 40.426 38.460 -0.323 0.000 1.165 153 Y HN 0.490 nan 8.280 nan 0.000 0.452 154 T N 5.562 119.673 114.554 -0.740 0.000 2.809 154 T HA 0.479 4.824 4.350 -0.008 0.000 0.284 154 T C -0.497 173.783 174.700 -0.700 0.000 0.992 154 T CA -0.662 61.098 62.100 -0.566 0.000 0.957 154 T CB 0.801 69.522 68.868 -0.245 0.000 0.942 154 T HN 0.710 nan 8.240 nan 0.000 0.439 155 S N 2.423 117.780 115.700 -0.572 0.000 2.786 155 S HA 0.399 4.864 4.470 -0.008 0.000 0.307 155 S C 1.179 175.686 174.600 -0.155 0.000 1.121 155 S CA -0.888 57.126 58.200 -0.310 0.000 0.975 155 S CB 0.850 63.964 63.200 -0.144 0.000 1.220 155 S HN 0.602 nan 8.310 nan 0.000 0.550 156 N N 0.019 118.673 118.700 -0.078 0.000 2.512 156 N HA 0.080 4.815 4.740 -0.008 0.000 0.183 156 N C 0.896 176.378 175.510 -0.047 0.000 1.073 156 N CA 0.924 53.939 53.050 -0.058 0.000 0.911 156 N CB -0.472 37.992 38.487 -0.038 0.000 0.964 156 N HN 0.809 nan 8.380 nan 0.000 0.447 157 G N -0.514 108.262 108.800 -0.039 0.000 4.100 157 G HA2 0.380 4.336 3.960 -0.008 0.000 0.294 157 G HA3 0.380 4.336 3.960 -0.008 0.000 0.294 157 G C -0.498 174.395 174.900 -0.011 0.000 1.040 157 G CA 0.054 45.141 45.100 -0.022 0.000 0.829 157 G HN 0.455 nan 8.290 nan 0.000 0.505 158 S N -1.621 114.061 115.700 -0.030 0.000 2.597 158 S HA 0.681 5.146 4.470 -0.008 0.000 0.274 158 S C -1.659 172.924 174.600 -0.029 0.000 1.132 158 S CA -0.697 57.506 58.200 0.005 0.000 0.835 158 S CB 2.380 65.624 63.200 0.073 0.000 1.092 158 S HN 0.519 nan 8.310 nan 0.000 0.457 159 V N 1.825 121.765 119.914 0.045 0.000 2.733 159 V HA 0.658 4.774 4.120 -0.008 0.000 0.306 159 V C -1.596 174.631 176.094 0.222 0.000 1.084 159 V CA -0.591 61.744 62.300 0.058 0.000 0.905 159 V CB 1.777 33.602 31.823 0.003 0.000 1.010 159 V HN 0.956 nan 8.190 nan 0.000 0.424 160 F N 5.326 125.349 119.950 0.122 0.000 2.375 160 F HA 0.583 5.106 4.527 -0.007 0.000 0.361 160 F C -0.720 175.247 175.800 0.278 0.000 1.117 160 F CA -0.725 57.385 58.000 0.183 0.000 1.037 160 F CB 0.881 39.956 39.000 0.124 0.000 1.192 160 F HN 0.670 nan 8.300 nan 0.000 0.452 161 W N 8.339 129.405 121.300 -0.391 0.000 2.532 161 W HA 0.484 5.139 4.660 -0.009 0.000 0.321 161 W C -1.531 174.750 176.519 -0.398 0.000 1.037 161 W CA -0.913 56.254 57.345 -0.298 0.000 1.220 161 W CB 1.689 31.044 29.460 -0.175 0.000 1.361 161 W HN 0.559 nan 8.180 nan 0.000 0.468 162 E N 8.512 128.129 120.200 -0.971 0.000 2.325 162 E HA 0.308 4.654 4.350 -0.008 0.000 0.248 162 E C -2.180 173.906 176.600 -0.857 0.000 0.912 162 E CA -2.491 53.470 56.400 -0.732 0.000 0.782 162 E CB 1.875 31.448 29.700 -0.211 0.000 1.264 162 E HN 0.164 nan 8.360 nan 0.000 0.417 163 P HA 0.034 nan 4.420 nan 0.000 0.255 163 P C -0.679 176.516 177.300 -0.175 0.000 1.248 163 P CA 0.063 62.827 63.100 -0.560 0.000 0.807 163 P CB 0.149 31.659 31.700 -0.317 0.000 1.150 164 K N 0.083 120.395 120.400 -0.148 0.000 3.096 164 K HA -0.104 4.211 4.320 -0.008 0.000 0.266 164 K C 0.781 177.495 176.600 0.190 0.000 1.043 164 K CA 0.907 57.222 56.287 0.046 0.000 0.758 164 K CB -2.788 29.727 32.500 0.025 0.000 1.260 164 K HN 0.446 nan 8.250 nan 0.000 0.481 165 S N -1.107 114.645 115.700 0.088 0.000 2.524 165 S HA 0.096 4.561 4.470 -0.008 0.000 0.216 165 S C 0.449 175.109 174.600 0.100 0.000 0.987 165 S CA 0.448 58.748 58.200 0.167 0.000 0.909 165 S CB -0.374 62.927 63.200 0.169 0.000 0.781 165 S HN 0.501 nan 8.310 nan 0.000 0.521 166 Y N -1.583 118.480 120.300 -0.396 0.000 2.689 166 Y HA 0.709 5.254 4.550 -0.009 0.000 0.333 166 Y C -1.249 174.046 175.900 -1.008 0.000 1.208 166 Y CA -2.641 55.020 58.100 -0.732 0.000 1.055 166 Y CB 0.259 38.547 38.460 -0.286 0.000 1.304 166 Y HN -0.055 nan 8.280 nan 0.000 0.455 167 F N 3.663 123.025 119.950 -0.981 0.000 2.445 167 F HA 0.458 4.980 4.527 -0.008 0.000 0.359 167 F C -0.521 175.216 175.800 -0.105 0.000 1.101 167 F CA -0.443 57.274 58.000 -0.471 0.000 1.177 167 F CB 0.587 39.527 39.000 -0.099 0.000 1.110 167 F HN 0.640 nan 8.300 nan 0.000 0.522 168 N N 8.608 126.939 118.700 -0.615 0.000 2.564 168 N HA 0.346 5.081 4.740 -0.008 0.000 0.248 168 N C -2.168 172.988 175.510 -0.591 0.000 0.986 168 N CA -2.534 50.247 53.050 -0.448 0.000 0.921 168 N CB 1.542 39.867 38.487 -0.270 0.000 1.136 168 N HN 0.300 nan 8.380 nan 0.000 0.509 169 P HA 0.010 nan 4.420 nan 0.000 0.226 169 P C 0.753 177.951 177.300 -0.169 0.000 1.153 169 P CA 0.645 63.467 63.100 -0.464 0.000 0.777 169 P CB 0.522 32.103 31.700 -0.199 0.000 0.794 170 S N -1.239 114.387 115.700 -0.124 0.000 2.489 170 S HA 0.010 4.476 4.470 -0.008 0.000 0.228 170 S C 1.500 176.041 174.600 -0.099 0.000 0.995 170 S CA 1.193 59.351 58.200 -0.070 0.000 0.934 170 S CB -0.390 62.792 63.200 -0.031 0.000 0.771 170 S HN 0.266 nan 8.310 nan 0.000 0.522 171 T N -0.326 114.152 114.554 -0.126 0.000 2.955 171 T HA 0.249 4.594 4.350 -0.008 0.000 0.251 171 T C -0.380 173.963 174.700 -0.596 0.000 1.002 171 T CA 0.025 61.963 62.100 -0.270 0.000 0.970 171 T CB 0.372 69.178 68.868 -0.104 0.000 1.091 171 T HN 0.316 nan 8.240 nan 0.000 0.495 172 W N 0.840 122.036 121.300 -0.173 0.000 3.075 172 W HA 0.656 5.314 4.660 -0.005 0.000 0.334 172 W C -0.766 175.680 176.519 -0.122 0.000 1.243 172 W CA -0.858 56.322 57.345 -0.275 0.000 1.170 172 W CB 1.239 30.360 29.460 -0.565 0.000 1.452 172 W HN -0.166 nan 8.180 nan 0.000 0.572 173 E N 1.478 121.773 120.200 0.158 0.000 2.367 173 E HA 0.461 4.806 4.350 -0.008 0.000 0.273 173 E C -1.384 175.391 176.600 0.293 0.000 0.903 173 E CA -0.819 55.760 56.400 0.299 0.000 0.764 173 E CB 1.842 31.623 29.700 0.136 0.000 1.252 173 E HN 0.401 nan 8.360 nan 0.000 0.446 174 K N 1.315 121.912 120.400 0.329 0.000 2.159 174 K HA 0.543 4.858 4.320 -0.008 0.000 0.266 174 K C -0.538 176.133 176.600 0.119 0.000 0.975 174 K CA -0.645 55.788 56.287 0.245 0.000 0.865 174 K CB 1.774 34.357 32.500 0.139 0.000 1.087 174 K HN 0.528 nan 8.250 nan 0.000 0.446 175 A N 2.268 125.092 122.820 0.007 0.000 2.425 175 A HA 0.220 4.536 4.320 -0.008 0.000 0.249 175 A C -0.508 177.110 177.584 0.057 0.000 1.084 175 A CA 0.218 52.228 52.037 -0.045 0.000 0.781 175 A CB 0.255 18.934 19.000 -0.535 0.000 1.019 175 A HN 0.771 nan 8.150 nan 0.000 0.490 176 D N -0.318 120.180 120.400 0.163 0.000 2.803 176 D HA 0.468 5.103 4.640 -0.008 0.000 0.218 176 D C 0.329 176.767 176.300 0.230 0.000 1.245 176 D CA 0.897 54.993 54.000 0.160 0.000 0.821 176 D CB 1.106 41.985 40.800 0.132 0.000 1.626 176 D HN 1.428 nan 8.370 nan 0.000 0.487 177 G N 1.609 110.505 108.800 0.159 0.000 2.143 177 G HA2 -0.172 3.783 3.960 -0.008 0.000 0.248 177 G HA3 -0.172 3.783 3.960 -0.008 0.000 0.248 177 G C -0.223 174.823 174.900 0.242 0.000 0.991 177 G CA 1.073 46.274 45.100 0.169 0.000 0.689 177 G HN 0.999 nan 8.290 nan 0.000 0.522 178 Y N -1.953 118.416 120.300 0.115 0.000 2.670 178 Y HA 0.827 5.373 4.550 -0.007 0.000 0.334 178 Y C -0.390 175.508 175.900 -0.003 0.000 1.185 178 Y CA -1.105 57.033 58.100 0.065 0.000 1.053 178 Y CB 0.846 39.351 38.460 0.074 0.000 1.298 178 Y HN 0.636 nan 8.280 nan 0.000 0.459 179 S N -0.060 115.643 115.700 0.004 0.000 2.532 179 S HA 0.407 4.872 4.470 -0.008 0.000 0.301 179 S C -0.273 174.271 174.600 -0.094 0.000 1.083 179 S CA -0.783 57.249 58.200 -0.281 0.000 1.025 179 S CB 1.109 64.201 63.200 -0.179 0.000 1.056 179 S HN 0.871 nan 8.310 nan 0.000 0.494 180 N N 1.879 120.377 118.700 -0.337 0.000 2.457 180 N HA 0.166 4.901 4.740 -0.008 0.000 0.180 180 N C 0.994 176.435 175.510 -0.114 0.000 1.050 180 N CA 0.338 53.237 53.050 -0.251 0.000 0.906 180 N CB -0.163 37.755 38.487 -0.949 0.000 0.968 180 N HN 0.921 nan 8.380 nan 0.000 0.445 181 G N 0.068 108.836 108.800 -0.053 0.000 2.697 181 G HA2 -0.066 3.889 3.960 -0.008 0.000 0.240 181 G HA3 -0.066 3.889 3.960 -0.008 0.000 0.240 181 G C 0.416 175.375 174.900 0.098 0.000 1.346 181 G CA -0.383 44.731 45.100 0.023 0.000 0.887 181 G HN 0.682 nan 8.290 nan 0.000 0.569 182 G N -2.443 106.407 108.800 0.083 0.000 2.531 182 G HA2 0.047 4.003 3.960 -0.008 0.000 0.274 182 G HA3 0.047 4.003 3.960 -0.008 0.000 0.274 182 G C 1.585 176.552 174.900 0.112 0.000 1.159 182 G CA 2.555 47.720 45.100 0.108 0.000 0.969 182 G HN 2.529 nan 8.290 nan 0.000 0.554 183 V N -2.280 117.699 119.914 0.107 0.000 3.623 183 V HA 0.576 4.692 4.120 -0.008 0.000 0.271 183 V C 0.956 177.015 176.094 -0.059 0.000 1.248 183 V CA 0.812 63.140 62.300 0.046 0.000 1.156 183 V CB -0.675 31.195 31.823 0.079 0.000 0.870 183 V HN 0.582 nan 8.190 nan 0.000 0.453 184 F N 2.469 122.346 119.950 -0.121 0.000 2.404 184 F HA 0.461 4.984 4.527 -0.007 0.000 0.359 184 F C 1.047 176.773 175.800 -0.123 0.000 1.134 184 F CA -0.581 57.287 58.000 -0.219 0.000 1.160 184 F CB 0.455 39.159 39.000 -0.494 0.000 1.186 184 F HN 0.031 nan 8.300 nan 0.000 0.526 185 N N 3.561 122.302 118.700 0.068 0.000 2.575 185 N HA 0.200 4.935 4.740 -0.008 0.000 0.275 185 N C -1.282 174.260 175.510 0.053 0.000 1.202 185 N CA -0.104 52.981 53.050 0.058 0.000 0.945 185 N CB -0.085 38.448 38.487 0.077 0.000 1.247 185 N HN 0.544 nan 8.380 nan 0.000 0.510 186 c N -2.835 115.734 118.600 -0.053 0.000 3.288 186 c HA 0.673 5.238 4.570 -0.008 0.000 0.318 186 c C -0.184 173.727 174.090 -0.298 0.000 1.356 186 c CA -0.959 55.316 56.329 -0.088 0.000 1.359 186 c CB 1.120 43.592 42.510 -0.063 0.000 1.688 186 c HN 0.184 nan 8.230 nan 0.000 0.467 187 T N 1.260 115.682 114.554 -0.220 0.000 2.795 187 T HA 0.443 4.788 4.350 -0.008 0.000 0.282 187 T C -0.506 174.048 174.700 -0.244 0.000 0.980 187 T CA 0.152 62.083 62.100 -0.282 0.000 1.012 187 T CB 0.440 69.246 68.868 -0.103 0.000 0.936 187 T HN 0.686 nan 8.240 nan 0.000 0.457 188 W N 3.220 124.388 121.300 -0.220 0.000 2.251 188 W HA 0.345 5.001 4.660 -0.007 0.000 0.327 188 W C 0.871 177.318 176.519 -0.121 0.000 1.361 188 W CA -0.960 56.259 57.345 -0.210 0.000 1.234 188 W CB 0.510 29.695 29.460 -0.457 0.000 1.212 188 W HN 0.115 nan 8.180 nan 0.000 0.557 189 R N 2.416 123.043 120.500 0.212 0.000 2.513 189 R HA 0.339 4.674 4.340 -0.008 0.000 0.301 189 R C 0.664 177.028 176.300 0.107 0.000 0.968 189 R CA -0.503 55.673 56.100 0.127 0.000 0.872 189 R CB 1.536 31.893 30.300 0.097 0.000 1.177 189 R HN 0.683 nan 8.270 nan 0.000 0.444 190 A N 3.037 125.902 122.820 0.076 0.000 1.978 190 A HA -0.212 4.103 4.320 -0.008 0.000 0.220 190 A C 1.381 178.975 177.584 0.017 0.000 1.170 190 A CA 1.758 53.817 52.037 0.036 0.000 0.636 190 A CB -0.385 18.625 19.000 0.017 0.000 0.810 190 A HN 0.796 nan 8.150 nan 0.000 0.448 191 N N 0.055 118.776 118.700 0.035 0.000 2.573 191 N HA -0.083 4.652 4.740 -0.008 0.000 0.187 191 N C 0.594 176.133 175.510 0.048 0.000 1.107 191 N CA 0.783 53.854 53.050 0.035 0.000 0.918 191 N CB -0.085 38.427 38.487 0.042 0.000 0.966 191 N HN 0.425 nan 8.380 nan 0.000 0.448 192 N N -0.471 118.267 118.700 0.063 0.000 2.280 192 N HA 0.081 4.816 4.740 -0.008 0.000 0.192 192 N C -1.008 174.532 175.510 0.051 0.000 1.109 192 N CA 0.170 53.272 53.050 0.087 0.000 0.855 192 N CB 0.749 39.311 38.487 0.125 0.000 0.974 192 N HN -0.076 nan 8.380 nan 0.000 0.482 193 V N 1.566 121.470 119.914 -0.017 0.000 2.311 193 V HA 0.381 4.496 4.120 -0.008 0.000 0.275 193 V C -0.249 175.732 176.094 -0.189 0.000 1.022 193 V CA -0.784 61.430 62.300 -0.143 0.000 0.830 193 V CB 0.904 32.631 31.823 -0.161 0.000 1.012 193 V HN 0.113 nan 8.190 nan 0.000 0.452 194 N N 2.909 121.448 118.700 -0.268 0.000 2.469 194 N HA 0.642 5.377 4.740 -0.008 0.000 0.286 194 N C -1.375 173.881 175.510 -0.423 0.000 1.275 194 N CA -0.437 52.508 53.050 -0.174 0.000 0.790 194 N CB 2.570 41.014 38.487 -0.071 0.000 1.446 194 N HN 0.353 nan 8.380 nan 0.000 0.501 195 F N 0.219 120.129 119.950 -0.065 0.000 2.482 195 F HA 0.308 4.830 4.527 -0.008 0.000 0.331 195 F C 1.144 176.924 175.800 -0.033 0.000 1.115 195 F CA -0.602 57.366 58.000 -0.054 0.000 0.955 195 F CB 1.539 40.531 39.000 -0.014 0.000 1.136 195 F HN 0.308 nan 8.300 nan 0.000 0.452 196 T N -1.387 113.213 114.554 0.076 0.000 2.847 196 T HA 0.197 4.542 4.350 -0.008 0.000 0.279 196 T C 0.905 175.653 174.700 0.080 0.000 0.984 196 T CA -0.736 61.390 62.100 0.044 0.000 0.988 196 T CB 0.764 69.633 68.868 0.001 0.000 1.040 196 T HN 0.433 nan 8.240 nan 0.000 0.528 197 N N 1.145 119.874 118.700 0.049 0.000 2.453 197 N HA -0.054 4.681 4.740 -0.008 0.000 0.183 197 N C 1.118 176.654 175.510 0.044 0.000 1.041 197 N CA 0.890 53.970 53.050 0.050 0.000 0.900 197 N CB -0.325 38.181 38.487 0.032 0.000 0.961 197 N HN 0.822 nan 8.380 nan 0.000 0.443 198 D N -0.983 119.436 120.400 0.032 0.000 2.325 198 D HA 0.135 4.770 4.640 -0.008 0.000 0.225 198 D C 0.794 177.110 176.300 0.026 0.000 1.096 198 D CA 0.033 54.045 54.000 0.020 0.000 0.844 198 D CB -0.477 40.324 40.800 0.001 0.000 0.925 198 D HN 0.121 nan 8.370 nan 0.000 0.513 199 G N 0.226 109.063 108.800 0.063 0.000 2.203 199 G HA2 -0.241 3.715 3.960 -0.008 0.000 0.231 199 G HA3 -0.241 3.715 3.960 -0.008 0.000 0.231 199 G C -0.252 174.681 174.900 0.055 0.000 1.058 199 G CA -0.215 44.932 45.100 0.080 0.000 0.781 199 G HN 0.443 nan 8.290 nan 0.000 0.496 200 K N -0.819 119.609 120.400 0.047 0.000 2.371 200 K HA 0.702 5.017 4.320 -0.008 0.000 0.251 200 K C -0.376 176.173 176.600 -0.085 0.000 0.934 200 K CA -1.107 55.178 56.287 -0.004 0.000 0.798 200 K CB 2.386 34.881 32.500 -0.007 0.000 1.204 200 K HN 0.167 nan 8.250 nan 0.000 0.427 201 L N 2.344 123.469 121.223 -0.164 0.000 2.305 201 L HA 0.338 4.674 4.340 -0.008 0.000 0.281 201 L C -0.804 175.944 176.870 -0.203 0.000 1.085 201 L CA 0.411 54.952 54.840 -0.500 0.000 0.813 201 L CB 0.533 42.275 42.059 -0.528 0.000 1.157 201 L HN 0.505 nan 8.230 nan 0.000 0.436 202 K N 6.006 126.235 120.400 -0.286 0.000 2.535 202 K HA 0.469 4.784 4.320 -0.008 0.000 0.253 202 K C -1.585 174.990 176.600 -0.043 0.000 0.953 202 K CA -0.537 55.693 56.287 -0.094 0.000 0.863 202 K CB 0.826 33.230 32.500 -0.161 0.000 1.111 202 K HN 0.683 nan 8.250 nan 0.000 0.431 203 L N 2.994 124.289 121.223 0.121 0.000 2.307 203 L HA 0.568 4.903 4.340 -0.008 0.000 0.282 203 L C 0.583 177.613 176.870 0.266 0.000 1.051 203 L CA -0.773 54.161 54.840 0.157 0.000 0.804 203 L CB 1.687 43.887 42.059 0.235 0.000 1.197 203 L HN 0.757 nan 8.230 nan 0.000 0.431 204 G N 2.954 111.892 108.800 0.229 0.000 2.519 204 G HA2 0.625 4.580 3.960 -0.008 0.000 0.307 204 G HA3 0.625 4.580 3.960 -0.008 0.000 0.307 204 G C -1.644 173.288 174.900 0.054 0.000 1.266 204 G CA -0.516 44.685 45.100 0.169 0.000 0.970 204 G HN 0.458 nan 8.290 nan 0.000 0.481 205 L N 1.959 123.133 121.223 -0.082 0.000 2.305 205 L HA 0.735 5.070 4.340 -0.008 0.000 0.284 205 L C 0.166 177.020 176.870 -0.026 0.000 1.013 205 L CA -0.527 54.292 54.840 -0.034 0.000 0.819 205 L CB 1.800 43.796 42.059 -0.105 0.000 1.227 205 L HN 0.807 nan 8.230 nan 0.000 0.417 206 T N -0.284 114.326 114.554 0.093 0.000 2.865 206 T HA 0.546 4.892 4.350 -0.008 0.000 0.294 206 T C -0.188 174.647 174.700 0.225 0.000 1.119 206 T CA -0.710 61.462 62.100 0.119 0.000 1.007 206 T CB 1.640 70.552 68.868 0.072 0.000 1.225 206 T HN 0.525 nan 8.240 nan 0.000 0.515 207 S N 0.957 116.748 115.700 0.152 0.000 2.603 207 S HA 0.775 5.240 4.470 -0.008 0.000 0.268 207 S C 0.125 174.674 174.600 -0.085 0.000 1.317 207 S CA -0.439 57.752 58.200 -0.014 0.000 1.012 207 S CB 0.406 63.557 63.200 -0.082 0.000 0.926 207 S HN 1.378 nan 8.310 nan 0.000 0.539 208 S N 0.000 115.558 115.700 -0.237 0.000 2.498 208 S HA 0.000 4.465 4.470 -0.008 0.000 0.327 208 S CA 0.000 58.102 58.200 -0.163 0.000 1.107 208 S CB 0.000 63.159 63.200 -0.069 0.000 0.593 208 S HN 0.000 nan 8.310 nan 0.000 0.517