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 1wl8_1_A DATA FIRST_RESID 1 DATA SEQUENCE MMIVIMDNGG QYVHRIWRTL RYLGVETKII PNTTPLEEIK AMNPKGIIFS DATA SEQUENCE GGPSLENTGN CEKVLEHYDE FNVPILGICL GHQLIAKFFG GKVGRGEKAE DATA SEQUENCE YSLVEIEIID EXEIFKGLPK RLKVWESHMD EVKELPPKFK ILARSETXPI DATA SEQUENCE EAMKHEELPI YGVQFHPEVA HTEKGEEILR NFAKLCGE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.292 176.300 -0.013 0.000 1.140 1 M CA 0.000 55.281 55.300 -0.031 0.000 0.988 1 M CB 0.000 32.572 32.600 -0.047 0.000 1.302 2 M N 2.573 122.177 119.600 0.007 0.000 2.193 2 M HA 0.551 5.031 4.480 0.000 0.000 0.342 2 M C -1.681 174.646 176.300 0.045 0.000 1.413 2 M CA -0.113 55.207 55.300 0.033 0.000 1.191 2 M CB -0.596 32.032 32.600 0.046 0.000 1.633 2 M HN 0.531 nan 8.290 nan 0.000 0.458 3 I N 5.894 126.498 120.570 0.056 0.000 2.312 3 I HA 0.290 4.460 4.170 0.000 0.000 0.290 3 I C -0.641 175.545 176.117 0.115 0.000 1.008 3 I CA -0.908 60.445 61.300 0.088 0.000 1.226 3 I CB 1.097 39.159 38.000 0.103 0.000 1.371 3 I HN 0.336 nan 8.210 nan 0.000 0.468 4 V N 7.948 127.929 119.914 0.112 0.000 2.432 4 V HA 0.319 4.440 4.120 0.000 0.000 0.275 4 V C 0.255 176.417 176.094 0.113 0.000 1.043 4 V CA -0.313 62.054 62.300 0.112 0.000 0.925 4 V CB 1.496 33.373 31.823 0.090 0.000 0.985 4 V HN 0.465 nan 8.190 nan 0.000 0.466 5 I N 5.853 126.500 120.570 0.127 0.000 2.328 5 I HA 0.371 4.541 4.170 0.000 0.000 0.287 5 I C 0.066 176.241 176.117 0.098 0.000 1.012 5 I CA -0.143 61.227 61.300 0.116 0.000 1.195 5 I CB 1.271 39.355 38.000 0.140 0.000 1.350 5 I HN 0.453 nan 8.210 nan 0.000 0.464 6 M N 5.390 125.063 119.600 0.122 0.000 2.105 6 M HA 0.155 4.636 4.480 0.000 0.000 0.350 6 M C -0.334 176.009 176.300 0.070 0.000 1.308 6 M CA -0.239 55.122 55.300 0.102 0.000 1.108 6 M CB 0.528 33.223 32.600 0.159 0.000 1.622 6 M HN 0.384 nan 8.290 nan 0.000 0.468 7 D N 3.098 123.511 120.400 0.022 0.000 2.365 7 D HA 0.114 4.754 4.640 0.000 0.000 0.237 7 D C 0.087 176.382 176.300 -0.009 0.000 1.190 7 D CA 0.050 54.047 54.000 -0.005 0.000 0.867 7 D CB 0.567 41.343 40.800 -0.040 0.000 1.050 7 D HN 0.444 nan 8.370 nan 0.000 0.491 8 N N 2.525 121.227 118.700 0.003 0.000 2.314 8 N HA 0.145 4.885 4.740 0.000 0.000 0.200 8 N C 1.107 176.615 175.510 -0.003 0.000 1.135 8 N CA 0.462 53.508 53.050 -0.006 0.000 0.835 8 N CB 0.863 39.351 38.487 0.001 0.000 0.989 8 N HN 0.708 nan 8.380 nan 0.000 0.478 9 G N -0.390 108.403 108.800 -0.011 0.000 2.157 9 G HA2 -0.202 3.758 3.960 0.000 0.000 0.239 9 G HA3 -0.202 3.758 3.960 0.000 0.000 0.239 9 G C 0.469 175.359 174.900 -0.015 0.000 0.982 9 G CA -0.132 44.958 45.100 -0.016 0.000 0.650 9 G HN 0.558 nan 8.290 nan 0.000 0.527 10 G N -0.278 108.521 108.800 -0.001 0.000 2.539 10 G HA2 0.520 4.480 3.960 0.000 0.000 0.258 10 G HA3 0.520 4.480 3.960 0.000 0.000 0.258 10 G C 1.008 175.864 174.900 -0.075 0.000 1.202 10 G CA 0.552 45.650 45.100 -0.003 0.000 0.851 10 G HN 0.859 nan 8.290 nan 0.000 0.556 11 Q N -0.144 119.530 119.800 -0.211 0.000 2.291 11 Q HA -0.105 4.235 4.340 0.000 0.000 0.205 11 Q C 0.549 176.385 176.000 -0.273 0.000 0.970 11 Q CA 1.341 56.952 55.803 -0.320 0.000 0.876 11 Q CB -0.141 28.269 28.738 -0.546 0.000 0.935 11 Q HN 0.639 nan 8.270 nan 0.000 0.455 12 Y N -0.252 120.048 120.300 -0.001 0.000 2.485 12 Y HA 0.186 4.737 4.550 0.000 0.000 0.260 12 Y C 1.851 177.776 175.900 0.040 0.000 1.173 12 Y CA -0.869 57.234 58.100 0.005 0.000 1.252 12 Y CB 0.251 38.683 38.460 -0.047 0.000 1.123 12 Y HN 0.005 nan 8.280 nan 0.000 0.524 13 V N 0.369 120.337 119.914 0.090 0.000 2.332 13 V HA -0.314 3.807 4.120 0.000 0.000 0.248 13 V C 2.234 178.325 176.094 -0.006 0.000 1.055 13 V CA 2.306 64.604 62.300 -0.003 0.000 1.038 13 V CB -0.246 31.482 31.823 -0.159 0.000 0.651 13 V HN 0.498 nan 8.190 nan 0.000 0.450 14 H N 0.058 119.204 119.070 0.127 0.000 2.491 14 H HA -0.034 4.522 4.556 0.000 0.000 0.290 14 H C 2.449 177.909 175.328 0.220 0.000 1.050 14 H CA 1.456 57.591 56.048 0.145 0.000 1.309 14 H CB -0.074 29.728 29.762 0.068 0.000 1.392 14 H HN 0.485 nan 8.280 nan 0.000 0.554 15 R N 0.260 120.921 120.500 0.268 0.000 2.115 15 R HA -0.016 4.324 4.340 0.000 0.000 0.226 15 R C 2.385 178.785 176.300 0.168 0.000 1.100 15 R CA 0.672 56.883 56.100 0.186 0.000 0.980 15 R CB -0.042 30.323 30.300 0.109 0.000 0.875 15 R HN 0.269 nan 8.270 nan 0.000 0.445 16 I N -0.571 120.110 120.570 0.185 0.000 2.142 16 I HA -0.293 3.877 4.170 0.000 0.000 0.240 16 I C 2.352 178.582 176.117 0.188 0.000 1.078 16 I CA 1.450 62.844 61.300 0.156 0.000 1.343 16 I CB -0.408 37.677 38.000 0.142 0.000 1.046 16 I HN 0.262 nan 8.210 nan 0.000 0.405 17 W N 2.200 123.541 121.300 0.068 0.000 2.355 17 W HA -0.166 4.494 4.660 -0.000 0.000 0.309 17 W C 2.772 179.341 176.519 0.083 0.000 1.206 17 W CA 1.429 58.820 57.345 0.076 0.000 1.284 17 W CB -0.128 29.385 29.460 0.089 0.000 1.145 17 W HN -0.116 nan 8.180 nan 0.000 0.502 18 R N -0.711 119.976 120.500 0.312 0.000 2.096 18 R HA -0.114 4.227 4.340 0.000 0.000 0.235 18 R C 2.061 178.361 176.300 0.001 0.000 1.127 18 R CA 1.899 58.071 56.100 0.120 0.000 0.968 18 R CB -0.916 29.520 30.300 0.226 0.000 0.861 18 R HN 0.179 nan 8.270 nan 0.000 0.440 19 T N 1.698 116.271 114.554 0.031 0.000 2.737 19 T HA -0.066 4.284 4.350 0.000 0.000 0.265 19 T C 1.926 176.639 174.700 0.022 0.000 1.038 19 T CA 0.949 63.067 62.100 0.029 0.000 1.144 19 T CB -0.120 68.764 68.868 0.027 0.000 0.866 19 T HN 0.127 nan 8.240 nan 0.000 0.434 20 L N 0.418 121.613 121.223 -0.046 0.000 2.046 20 L HA -0.098 4.242 4.340 0.000 0.000 0.208 20 L C 2.984 179.744 176.870 -0.184 0.000 1.077 20 L CA 1.066 55.851 54.840 -0.092 0.000 0.747 20 L CB -0.425 41.575 42.059 -0.099 0.000 0.896 20 L HN 0.067 nan 8.230 nan 0.000 0.432 21 R N -0.583 119.708 120.500 -0.349 0.000 2.081 21 R HA -0.204 4.136 4.340 0.000 0.000 0.235 21 R C 2.119 178.313 176.300 -0.177 0.000 1.131 21 R CA 1.426 57.291 56.100 -0.393 0.000 0.960 21 R CB -1.062 28.818 30.300 -0.700 0.000 0.856 21 R HN 0.368 nan 8.270 nan 0.000 0.436 22 Y N 1.387 121.577 120.300 -0.182 0.000 2.207 22 Y HA -0.134 4.416 4.550 0.000 0.000 0.287 22 Y C 1.876 177.721 175.900 -0.091 0.000 1.156 22 Y CA 1.451 59.486 58.100 -0.108 0.000 1.182 22 Y CB -0.285 38.130 38.460 -0.076 0.000 0.979 22 Y HN -0.055 nan 8.280 nan 0.000 0.521 23 L N -0.186 120.995 121.223 -0.071 0.000 2.610 23 L HA 0.116 4.457 4.340 0.000 0.000 0.232 23 L C 1.666 178.440 176.870 -0.160 0.000 1.149 23 L CA 0.746 55.513 54.840 -0.121 0.000 0.872 23 L CB -0.771 41.281 42.059 -0.011 0.000 0.992 23 L HN 0.532 nan 8.230 nan 0.000 0.447 24 G N 0.140 108.833 108.800 -0.179 0.000 2.147 24 G HA2 -0.237 3.723 3.960 0.000 0.000 0.244 24 G HA3 -0.237 3.723 3.960 0.000 0.000 0.244 24 G C 0.092 174.920 174.900 -0.120 0.000 1.005 24 G CA 0.052 45.061 45.100 -0.152 0.000 0.713 24 G HN 0.124 nan 8.290 nan 0.000 0.515 25 V N 0.468 120.307 119.914 -0.125 0.000 2.509 25 V HA 0.438 4.558 4.120 0.000 0.000 0.284 25 V C 0.814 176.842 176.094 -0.110 0.000 1.047 25 V CA -0.574 61.666 62.300 -0.099 0.000 0.952 25 V CB 1.839 33.614 31.823 -0.080 0.000 0.988 25 V HN 0.451 nan 8.190 nan 0.000 0.469 26 E N 2.785 122.947 120.200 -0.063 0.000 2.299 26 E HA 0.355 4.705 4.350 0.000 0.000 0.272 26 E C -0.372 176.227 176.600 -0.001 0.000 1.043 26 E CA 0.127 56.510 56.400 -0.028 0.000 0.895 26 E CB 0.720 30.419 29.700 -0.001 0.000 1.011 26 E HN 0.804 nan 8.360 nan 0.000 0.432 27 T N 3.688 118.262 114.554 0.033 0.000 2.885 27 T HA 0.406 4.756 4.350 0.000 0.000 0.322 27 T C -1.804 173.108 174.700 0.354 0.000 1.387 27 T CA -0.841 61.331 62.100 0.120 0.000 1.041 27 T CB 1.287 70.163 68.868 0.013 0.000 1.287 27 T HN 0.464 nan 8.240 nan 0.000 0.491 28 K N 3.794 124.397 120.400 0.339 0.000 2.501 28 K HA 0.628 4.949 4.320 0.000 0.000 0.252 28 K C -1.020 175.714 176.600 0.222 0.000 0.934 28 K CA -0.815 55.663 56.287 0.319 0.000 0.797 28 K CB 1.390 33.999 32.500 0.182 0.000 1.270 28 K HN 0.615 nan 8.250 nan 0.000 0.431 29 I N 6.212 126.847 120.570 0.107 0.000 2.441 29 I HA 0.277 4.447 4.170 0.000 0.000 0.287 29 I C 0.285 176.406 176.117 0.007 0.000 1.049 29 I CA -0.558 60.760 61.300 0.029 0.000 1.381 29 I CB 0.571 38.519 38.000 -0.087 0.000 1.409 29 I HN 0.512 nan 8.210 nan 0.000 0.523 30 I N 4.552 125.135 120.570 0.022 0.000 2.785 30 I HA 0.655 4.826 4.170 0.000 0.000 0.302 30 I C -2.762 173.357 176.117 0.002 0.000 1.069 30 I CA -2.844 58.464 61.300 0.014 0.000 1.045 30 I CB 1.957 39.976 38.000 0.032 0.000 1.236 30 I HN 0.188 nan 8.210 nan 0.000 0.429 31 P HA 0.057 nan 4.420 nan 0.000 0.266 31 P C 0.024 177.318 177.300 -0.011 0.000 1.195 31 P CA 0.004 63.097 63.100 -0.012 0.000 0.768 31 P CB 0.375 32.068 31.700 -0.012 0.000 0.838 32 N N 0.950 119.638 118.700 -0.021 0.000 2.348 32 N HA -0.146 4.594 4.740 0.000 0.000 0.185 32 N C 0.807 176.289 175.510 -0.045 0.000 1.019 32 N CA 1.883 54.910 53.050 -0.039 0.000 0.880 32 N CB -1.624 36.826 38.487 -0.062 0.000 0.965 32 N HN 0.409 nan 8.380 nan 0.000 0.437 33 T N -4.562 109.973 114.554 -0.032 0.000 3.169 33 T HA 0.085 4.435 4.350 0.000 0.000 0.250 33 T C 0.376 175.065 174.700 -0.018 0.000 1.111 33 T CA -0.351 61.732 62.100 -0.029 0.000 1.010 33 T CB -0.924 67.930 68.868 -0.023 0.000 0.984 33 T HN 0.024 nan 8.240 nan 0.000 0.537 34 T N 5.003 119.551 114.554 -0.011 0.000 2.871 34 T HA 0.176 4.526 4.350 0.000 0.000 0.296 34 T C -2.373 172.329 174.700 0.004 0.000 0.998 34 T CA -0.630 61.472 62.100 0.002 0.000 1.162 34 T CB 0.366 69.243 68.868 0.014 0.000 0.947 34 T HN 0.226 nan 8.240 nan 0.000 0.536 35 P HA 0.067 nan 4.420 nan 0.000 0.266 35 P C 0.822 178.142 177.300 0.033 0.000 1.195 35 P CA -0.369 62.736 63.100 0.008 0.000 0.768 35 P CB 0.458 32.163 31.700 0.007 0.000 0.838 36 L N 2.542 123.783 121.223 0.031 0.000 2.079 36 L HA -0.205 4.135 4.340 0.000 0.000 0.210 36 L C 2.147 179.092 176.870 0.125 0.000 1.081 36 L CA 1.949 56.856 54.840 0.113 0.000 0.752 36 L CB -1.003 41.088 42.059 0.053 0.000 0.896 36 L HN 0.427 nan 8.230 nan 0.000 0.433 37 E N -0.327 119.900 120.200 0.046 0.000 2.110 37 E HA -0.213 4.137 4.350 0.000 0.000 0.193 37 E C 2.099 178.727 176.600 0.047 0.000 0.988 37 E CA 1.041 57.458 56.400 0.029 0.000 0.804 37 E CB -0.101 29.604 29.700 0.007 0.000 0.745 37 E HN 0.617 nan 8.360 nan 0.000 0.458 38 E N 0.324 120.555 120.200 0.052 0.000 2.150 38 E HA -0.081 4.269 4.350 0.000 0.000 0.193 38 E C 2.249 178.900 176.600 0.084 0.000 0.985 38 E CA 0.506 56.938 56.400 0.054 0.000 0.814 38 E CB -0.072 29.652 29.700 0.039 0.000 0.752 38 E HN 0.266 nan 8.360 nan 0.000 0.466 39 I N 1.331 121.976 120.570 0.125 0.000 2.202 39 I HA -0.272 3.898 4.170 0.000 0.000 0.242 39 I C 2.274 178.539 176.117 0.246 0.000 1.091 39 I CA 1.166 62.575 61.300 0.180 0.000 1.368 39 I CB -0.286 37.832 38.000 0.196 0.000 1.058 39 I HN 0.008 nan 8.210 nan 0.000 0.410 40 K N 1.146 121.696 120.400 0.249 0.000 2.103 40 K HA -0.144 4.176 4.320 0.000 0.000 0.207 40 K C 2.189 178.826 176.600 0.061 0.000 1.048 40 K CA 1.537 57.891 56.287 0.112 0.000 0.930 40 K CB -0.286 32.169 32.500 -0.074 0.000 0.716 40 K HN 0.319 nan 8.250 nan 0.000 0.444 41 A N 1.039 123.892 122.820 0.055 0.000 2.125 41 A HA -0.097 4.223 4.320 0.000 0.000 0.219 41 A C 1.891 179.503 177.584 0.047 0.000 1.156 41 A CA 1.141 53.200 52.037 0.037 0.000 0.671 41 A CB -0.462 18.556 19.000 0.030 0.000 0.794 41 A HN 0.225 nan 8.150 nan 0.000 0.459 42 M N -0.527 119.115 119.600 0.070 0.000 2.619 42 M HA 0.027 4.507 4.480 0.000 0.000 0.251 42 M C -0.204 176.136 176.300 0.067 0.000 1.106 42 M CA 0.052 55.394 55.300 0.070 0.000 1.086 42 M CB -0.188 32.463 32.600 0.085 0.000 1.465 42 M HN 0.357 nan 8.290 nan 0.000 0.506 43 N N 0.128 118.867 118.700 0.066 0.000 2.696 43 N HA -0.083 4.658 4.740 0.000 0.000 0.256 43 N C -2.606 172.944 175.510 0.067 0.000 1.031 43 N CA 0.474 53.555 53.050 0.052 0.000 0.730 43 N CB -1.433 37.071 38.487 0.029 0.000 0.894 43 N HN 0.271 nan 8.380 nan 0.000 0.544 44 P HA 0.079 nan 4.420 nan 0.000 0.271 44 P C 0.666 178.010 177.300 0.073 0.000 1.220 44 P CA -0.023 63.139 63.100 0.102 0.000 0.768 44 P CB 0.846 32.635 31.700 0.148 0.000 0.848 45 K N 1.221 121.644 120.400 0.038 0.000 2.393 45 K HA 0.288 4.608 4.320 0.000 0.000 0.193 45 K C 1.082 177.673 176.600 -0.015 0.000 1.026 45 K CA 0.254 56.544 56.287 0.004 0.000 1.064 45 K CB 0.457 32.942 32.500 -0.025 0.000 0.833 45 K HN 0.696 nan 8.250 nan 0.000 0.521 46 G N 0.546 109.361 108.800 0.025 0.000 2.673 46 G HA2 0.596 4.556 3.960 0.000 0.000 0.292 46 G HA3 0.596 4.556 3.960 0.000 0.000 0.292 46 G C -1.531 173.446 174.900 0.128 0.000 1.450 46 G CA -0.715 44.422 45.100 0.061 0.000 0.837 46 G HN -0.010 nan 8.290 nan 0.000 0.505 47 I N 0.638 121.300 120.570 0.154 0.000 2.582 47 I HA 0.466 4.636 4.170 0.000 0.000 0.292 47 I C -0.662 175.419 176.117 -0.059 0.000 1.066 47 I CA -0.780 60.538 61.300 0.030 0.000 1.053 47 I CB 2.467 40.411 38.000 -0.093 0.000 1.241 47 I HN 0.228 nan 8.210 nan 0.000 0.421 48 I N 5.309 125.846 120.570 -0.056 0.000 2.378 48 I HA 0.342 4.513 4.170 0.000 0.000 0.291 48 I C -1.011 175.112 176.117 0.009 0.000 0.992 48 I CA -0.596 60.618 61.300 -0.143 0.000 1.154 48 I CB 1.396 39.347 38.000 -0.081 0.000 1.315 48 I HN 0.278 nan 8.210 nan 0.000 0.448 49 F N 4.533 124.457 119.950 -0.042 0.000 2.390 49 F HA 0.246 4.773 4.527 -0.000 0.000 0.361 49 F C 1.106 176.892 175.800 -0.023 0.000 1.124 49 F CA -1.071 56.913 58.000 -0.028 0.000 1.149 49 F CB 0.744 39.731 39.000 -0.021 0.000 1.160 49 F HN 0.415 nan 8.300 nan 0.000 0.501 50 S N 1.959 117.763 115.700 0.173 0.000 2.608 50 S HA 0.596 5.067 4.470 0.000 0.000 0.261 50 S C 0.670 175.344 174.600 0.124 0.000 1.314 50 S CA -0.400 57.871 58.200 0.119 0.000 0.992 50 S CB 0.894 64.150 63.200 0.094 0.000 0.935 50 S HN 0.793 nan 8.310 nan 0.000 0.564 51 G N -0.659 108.239 108.800 0.165 0.000 2.664 51 G HA2 0.516 4.476 3.960 0.000 0.000 0.242 51 G HA3 0.516 4.476 3.960 0.000 0.000 0.242 51 G C 0.234 175.216 174.900 0.137 0.000 1.225 51 G CA -0.249 44.973 45.100 0.205 0.000 0.849 51 G HN 1.339 nan 8.290 nan 0.000 0.581 52 G N -0.515 108.356 108.800 0.119 0.000 2.547 52 G HA2 0.546 4.506 3.960 0.000 0.000 0.291 52 G HA3 0.546 4.506 3.960 0.000 0.000 0.291 52 G C -2.153 172.783 174.900 0.060 0.000 1.471 52 G CA -0.282 44.857 45.100 0.065 0.000 0.798 52 G HN 0.357 nan 8.290 nan 0.000 0.504 53 P HA 0.136 nan 4.420 nan 0.000 0.229 53 P C 0.555 177.868 177.300 0.022 0.000 1.160 53 P CA 0.808 63.927 63.100 0.032 0.000 0.777 53 P CB 0.639 32.350 31.700 0.018 0.000 0.814 54 S N -1.367 114.341 115.700 0.014 0.000 2.543 54 S HA 0.331 4.801 4.470 0.000 0.000 0.271 54 S C 0.423 175.020 174.600 -0.004 0.000 1.148 54 S CA -0.647 57.556 58.200 0.004 0.000 0.914 54 S CB 0.571 63.770 63.200 -0.001 0.000 1.096 54 S HN -0.148 nan 8.310 nan 0.000 0.471 55 L N 3.216 124.435 121.223 -0.007 0.000 2.456 55 L HA 0.025 4.365 4.340 0.000 0.000 0.224 55 L C 1.867 178.724 176.870 -0.022 0.000 1.148 55 L CA 1.044 55.874 54.840 -0.017 0.000 0.825 55 L CB -0.187 41.863 42.059 -0.015 0.000 0.937 55 L HN 0.754 nan 8.230 nan 0.000 0.450 56 E N -0.399 119.791 120.200 -0.017 0.000 2.482 56 E HA -0.093 4.258 4.350 0.000 0.000 0.196 56 E C 0.690 177.277 176.600 -0.022 0.000 1.047 56 E CA 0.176 56.566 56.400 -0.018 0.000 0.869 56 E CB 0.023 29.715 29.700 -0.013 0.000 0.836 56 E HN 0.405 nan 8.360 nan 0.000 0.520 57 N N 0.529 119.214 118.700 -0.025 0.000 2.841 57 N HA 0.044 4.784 4.740 0.000 0.000 0.257 57 N C 0.068 175.551 175.510 -0.045 0.000 1.396 57 N CA 0.002 53.034 53.050 -0.030 0.000 0.823 57 N CB 0.635 39.110 38.487 -0.020 0.000 1.162 57 N HN -0.037 nan 8.380 nan 0.000 0.503 58 T N -1.602 112.912 114.554 -0.066 0.000 3.040 58 T HA 0.332 4.683 4.350 0.000 0.000 0.266 58 T C 1.235 175.855 174.700 -0.134 0.000 1.005 58 T CA 0.383 62.417 62.100 -0.111 0.000 0.906 58 T CB 0.583 69.369 68.868 -0.137 0.000 1.082 58 T HN 0.454 nan 8.240 nan 0.000 0.531 59 G N 3.041 111.787 108.800 -0.091 0.000 2.651 59 G HA2 -0.373 3.588 3.960 0.000 0.000 0.315 59 G HA3 -0.373 3.588 3.960 0.000 0.000 0.315 59 G C 0.485 175.320 174.900 -0.107 0.000 1.258 59 G CA 0.455 45.504 45.100 -0.084 0.000 1.002 59 G HN 0.489 nan 8.290 nan 0.000 0.551 60 N N 0.448 119.078 118.700 -0.117 0.000 2.313 60 N HA 0.129 4.870 4.740 0.000 0.000 0.207 60 N C 1.748 177.131 175.510 -0.211 0.000 1.141 60 N CA 0.786 53.762 53.050 -0.123 0.000 0.830 60 N CB -0.468 37.971 38.487 -0.080 0.000 1.008 60 N HN 0.508 nan 8.380 nan 0.000 0.481 61 C N 0.692 119.776 119.300 -0.360 0.000 2.432 61 C HA -0.086 4.374 4.460 0.000 0.000 0.277 61 C C 2.394 177.043 174.990 -0.569 0.000 1.249 61 C CA 0.673 59.232 59.018 -0.765 0.000 1.725 61 C CB -0.579 26.398 27.740 -1.272 0.000 2.028 61 C HN 0.456 nan 8.230 nan 0.000 0.477 62 E N 0.826 120.806 120.200 -0.366 0.000 2.150 62 E HA -0.171 4.179 4.350 0.000 0.000 0.193 62 E C 2.084 178.564 176.600 -0.202 0.000 0.985 62 E CA 0.895 57.126 56.400 -0.282 0.000 0.814 62 E CB -0.171 29.497 29.700 -0.052 0.000 0.752 62 E HN 0.461 nan 8.360 nan 0.000 0.466 63 K N 0.219 120.562 120.400 -0.095 0.000 2.097 63 K HA -0.092 4.228 4.320 0.000 0.000 0.206 63 K C 1.779 178.419 176.600 0.066 0.000 1.049 63 K CA 0.776 57.072 56.287 0.015 0.000 0.933 63 K CB -0.314 32.170 32.500 -0.027 0.000 0.717 63 K HN -0.010 nan 8.250 nan 0.000 0.442 64 V N 1.007 120.911 119.914 -0.017 0.000 2.343 64 V HA -0.249 3.871 4.120 0.000 0.000 0.247 64 V C 2.199 178.386 176.094 0.154 0.000 1.051 64 V CA 1.752 64.068 62.300 0.026 0.000 1.036 64 V CB -0.411 31.345 31.823 -0.112 0.000 0.654 64 V HN 0.289 nan 8.190 nan 0.000 0.451 65 L N -0.257 120.943 121.223 -0.039 0.000 2.046 65 L HA -0.210 4.130 4.340 0.000 0.000 0.208 65 L C 2.613 179.386 176.870 -0.161 0.000 1.077 65 L CA 2.033 56.731 54.840 -0.237 0.000 0.747 65 L CB -0.685 40.775 42.059 -0.999 0.000 0.896 65 L HN 0.428 nan 8.230 nan 0.000 0.432 66 E N -0.061 120.075 120.200 -0.107 0.000 2.085 66 E HA -0.238 4.113 4.350 0.000 0.000 0.194 66 E C 1.263 177.982 176.600 0.200 0.000 0.994 66 E CA 1.179 57.704 56.400 0.207 0.000 0.801 66 E CB 0.037 29.918 29.700 0.302 0.000 0.743 66 E HN 0.598 nan 8.360 nan 0.000 0.453 67 H N -0.797 118.386 119.070 0.187 0.000 2.605 67 H HA -0.015 4.541 4.556 0.000 0.000 0.308 67 H C 0.504 176.020 175.328 0.314 0.000 1.080 67 H CA -0.171 56.012 56.048 0.224 0.000 1.119 67 H CB 0.176 30.081 29.762 0.238 0.000 1.479 67 H HN 0.314 nan 8.280 nan 0.000 0.537 68 Y N 2.219 122.680 120.300 0.269 0.000 2.256 68 Y HA -0.244 4.306 4.550 0.001 0.000 0.288 68 Y C 1.103 177.136 175.900 0.222 0.000 1.155 68 Y CA 1.773 60.038 58.100 0.275 0.000 1.203 68 Y CB 0.045 38.619 38.460 0.191 0.000 0.980 68 Y HN 0.239 nan 8.280 nan 0.000 0.530 69 D N -0.371 120.075 120.400 0.076 0.000 2.263 69 D HA -0.159 4.482 4.640 0.000 0.000 0.208 69 D C 1.585 177.801 176.300 -0.140 0.000 0.971 69 D CA 1.512 55.480 54.000 -0.053 0.000 0.867 69 D CB -0.233 40.575 40.800 0.013 0.000 0.929 69 D HN 0.531 nan 8.370 nan 0.000 0.492 70 E N -1.131 118.981 120.200 -0.147 0.000 2.427 70 E HA -0.010 4.340 4.350 0.000 0.000 0.196 70 E C 0.762 176.986 176.600 -0.626 0.000 1.028 70 E CA 0.442 56.631 56.400 -0.351 0.000 0.864 70 E CB 0.131 29.597 29.700 -0.390 0.000 0.813 70 E HN 0.330 nan 8.360 nan 0.000 0.514 71 F N -0.139 119.698 119.950 -0.188 0.000 2.482 71 F HA 0.177 4.705 4.527 0.001 0.000 0.278 71 F C 0.946 176.553 175.800 -0.321 0.000 0.969 71 F CA -0.070 57.809 58.000 -0.203 0.000 1.223 71 F CB -0.108 38.810 39.000 -0.138 0.000 1.140 71 F HN -0.194 nan 8.300 nan 0.000 0.672 72 N N 0.486 118.867 118.700 -0.532 0.000 2.740 72 N HA -0.152 4.588 4.740 0.000 0.000 0.248 72 N C -0.970 174.452 175.510 -0.147 0.000 1.062 72 N CA 0.719 53.465 53.050 -0.507 0.000 0.704 72 N CB -1.108 37.227 38.487 -0.252 0.000 0.968 72 N HN 0.211 nan 8.380 nan 0.000 0.547 73 V N -4.191 115.699 119.914 -0.040 0.000 3.141 73 V HA 0.886 5.006 4.120 0.000 0.000 0.312 73 V C -2.412 173.806 176.094 0.207 0.000 1.157 73 V CA -2.205 60.143 62.300 0.080 0.000 1.041 73 V CB 1.917 33.777 31.823 0.063 0.000 1.071 73 V HN -0.089 nan 8.190 nan 0.000 0.441 74 P HA 0.436 nan 4.420 nan 0.000 0.268 74 P C -0.826 176.694 177.300 0.366 0.000 1.205 74 P CA 0.346 63.584 63.100 0.231 0.000 0.771 74 P CB 0.300 31.982 31.700 -0.031 0.000 0.858 75 I N 2.852 123.656 120.570 0.390 0.000 2.545 75 I HA 0.390 4.560 4.170 0.000 0.000 0.292 75 I C -0.701 175.439 176.117 0.038 0.000 1.040 75 I CA -0.981 60.392 61.300 0.122 0.000 1.068 75 I CB 1.969 39.879 38.000 -0.150 0.000 1.251 75 I HN 0.136 nan 8.210 nan 0.000 0.424 76 L N 5.631 126.614 121.223 -0.400 0.000 2.349 76 L HA 0.778 5.118 4.340 0.000 0.000 0.278 76 L C -0.192 176.454 176.870 -0.374 0.000 0.996 76 L CA 0.034 54.542 54.840 -0.554 0.000 0.825 76 L CB 1.649 42.936 42.059 -1.287 0.000 1.243 76 L HN 0.599 nan 8.230 nan 0.000 0.412 77 G N 5.849 114.555 108.800 -0.158 0.000 2.343 77 G HA2 0.605 4.565 3.960 0.000 0.000 0.319 77 G HA3 0.605 4.565 3.960 0.000 0.000 0.319 77 G C -0.850 174.017 174.900 -0.055 0.000 1.126 77 G CA -0.454 44.650 45.100 0.006 0.000 0.889 77 G HN 0.604 nan 8.290 nan 0.000 0.457 78 I N 2.347 122.884 120.570 -0.054 0.000 2.355 78 I HA 0.215 4.385 4.170 0.000 0.000 0.288 78 I C 1.087 177.135 176.117 -0.115 0.000 0.999 78 I CA -0.412 60.787 61.300 -0.168 0.000 1.163 78 I CB 1.123 39.029 38.000 -0.157 0.000 1.316 78 I HN 0.854 nan 8.210 nan 0.000 0.454 79 C N 4.528 123.725 119.300 -0.172 0.000 5.867 79 C HA -0.356 4.104 4.460 0.000 0.000 0.327 79 C C 2.219 177.246 174.990 0.062 0.000 2.426 79 C CA 1.680 60.656 59.018 -0.070 0.000 2.191 79 C CB -1.573 26.099 27.740 -0.113 0.000 3.236 79 C HN 0.887 nan 8.230 nan 0.000 0.273 80 L N 2.105 123.371 121.223 0.072 0.000 2.051 80 L HA 0.084 4.424 4.340 0.000 0.000 0.214 80 L C 2.387 179.305 176.870 0.080 0.000 1.076 80 L CA 3.462 58.342 54.840 0.066 0.000 0.758 80 L CB -1.114 40.983 42.059 0.062 0.000 0.890 80 L HN 0.825 nan 8.230 nan 0.000 0.433 81 G N -2.241 106.628 108.800 0.116 0.000 2.422 81 G HA2 -0.366 3.594 3.960 0.000 0.000 0.218 81 G HA3 -0.366 3.594 3.960 0.000 0.000 0.218 81 G C 1.496 176.534 174.900 0.231 0.000 1.146 81 G CA 0.953 46.177 45.100 0.208 0.000 0.769 81 G HN 0.636 nan 8.290 nan 0.000 0.547 82 H N 0.550 119.647 119.070 0.046 0.000 2.321 82 H HA -0.032 4.524 4.556 0.000 0.000 0.300 82 H C 2.614 177.964 175.328 0.037 0.000 1.087 82 H CA 2.199 58.264 56.048 0.028 0.000 1.319 82 H CB -0.189 29.547 29.762 -0.042 0.000 1.379 82 H HN 0.410 nan 8.280 nan 0.000 0.501 83 Q N -0.294 119.476 119.800 -0.049 0.000 2.084 83 Q HA -0.088 4.252 4.340 0.000 0.000 0.202 83 Q C 2.503 178.469 176.000 -0.056 0.000 0.978 83 Q CA 1.716 57.446 55.803 -0.121 0.000 0.844 83 Q CB -0.169 28.546 28.738 -0.037 0.000 0.898 83 Q HN 0.612 nan 8.270 nan 0.000 0.426 84 L N -1.598 119.630 121.223 0.009 0.000 2.141 84 L HA -0.040 4.300 4.340 0.000 0.000 0.209 84 L C 1.938 178.865 176.870 0.095 0.000 1.094 84 L CA 1.534 56.386 54.840 0.021 0.000 0.763 84 L CB -0.459 41.580 42.059 -0.034 0.000 0.908 84 L HN 0.081 nan 8.230 nan 0.000 0.437 85 I N 0.857 121.524 120.570 0.161 0.000 2.179 85 I HA -0.274 3.896 4.170 0.000 0.000 0.242 85 I C 2.871 179.107 176.117 0.198 0.000 1.088 85 I CA 1.321 62.801 61.300 0.300 0.000 1.357 85 I CB -0.650 37.552 38.000 0.336 0.000 1.051 85 I HN 0.438 nan 8.210 nan 0.000 0.409 86 A N 0.758 123.540 122.820 -0.062 0.000 1.908 86 A HA -0.245 4.075 4.320 0.000 0.000 0.218 86 A C 2.320 179.859 177.584 -0.075 0.000 1.181 86 A CA 1.783 53.698 52.037 -0.203 0.000 0.627 86 A CB -0.475 18.344 19.000 -0.301 0.000 0.818 86 A HN 0.333 nan 8.150 nan 0.000 0.445 87 K N -1.695 118.689 120.400 -0.025 0.000 2.025 87 K HA -0.091 4.229 4.320 0.000 0.000 0.207 87 K C 1.821 178.421 176.600 -0.000 0.000 1.049 87 K CA 1.487 57.764 56.287 -0.018 0.000 0.933 87 K CB -0.356 32.136 32.500 -0.013 0.000 0.714 87 K HN 0.492 nan 8.250 nan 0.000 0.438 88 F N 0.706 120.609 119.950 -0.079 0.000 2.126 88 F HA -0.193 4.334 4.527 0.000 0.000 0.299 88 F C 1.521 177.188 175.800 -0.222 0.000 1.096 88 F CA 1.505 59.402 58.000 -0.171 0.000 1.255 88 F CB -0.085 38.770 39.000 -0.242 0.000 0.997 88 F HN -0.101 nan 8.300 nan 0.000 0.479 89 F N 0.274 120.282 119.950 0.096 0.000 2.797 89 F HA 0.269 4.796 4.527 0.000 0.000 0.302 89 F C 1.749 177.510 175.800 -0.064 0.000 1.130 89 F CA 0.820 58.860 58.000 0.067 0.000 1.387 89 F CB -0.004 39.118 39.000 0.203 0.000 1.107 89 F HN 0.156 nan 8.300 nan 0.000 0.577 90 G N -0.250 108.546 108.800 -0.007 0.000 2.154 90 G HA2 -0.124 3.836 3.960 0.000 0.000 0.186 90 G HA3 -0.124 3.836 3.960 0.000 0.000 0.186 90 G C 0.626 175.499 174.900 -0.045 0.000 1.000 90 G CA -0.349 44.727 45.100 -0.040 0.000 0.664 90 G HN 0.703 nan 8.290 nan 0.000 0.513 91 G N -0.624 108.132 108.800 -0.073 0.000 2.525 91 G HA2 0.609 4.569 3.960 0.000 0.000 0.287 91 G HA3 0.609 4.569 3.960 0.000 0.000 0.287 91 G C -0.230 174.625 174.900 -0.075 0.000 1.350 91 G CA -0.006 45.040 45.100 -0.090 0.000 1.039 91 G HN 0.476 nan 8.290 nan 0.000 0.513 92 K N -1.057 119.300 120.400 -0.071 0.000 2.378 92 K HA 0.580 4.900 4.320 0.000 0.000 0.252 92 K C -1.488 175.078 176.600 -0.057 0.000 0.931 92 K CA -0.567 55.688 56.287 -0.054 0.000 0.794 92 K CB 2.323 34.800 32.500 -0.038 0.000 1.181 92 K HN 0.225 nan 8.250 nan 0.000 0.425 93 V N 2.165 122.050 119.914 -0.048 0.000 2.628 93 V HA 0.766 4.886 4.120 0.000 0.000 0.306 93 V C 0.212 176.292 176.094 -0.022 0.000 1.045 93 V CA -0.503 61.773 62.300 -0.040 0.000 0.905 93 V CB 1.671 33.466 31.823 -0.047 0.000 0.997 93 V HN 0.984 nan 8.190 nan 0.000 0.436 94 G N 2.812 111.606 108.800 -0.010 0.000 2.708 94 G HA2 0.542 4.502 3.960 0.000 0.000 0.289 94 G HA3 0.542 4.502 3.960 0.000 0.000 0.289 94 G C -1.269 173.635 174.900 0.006 0.000 1.416 94 G CA -1.037 44.060 45.100 -0.004 0.000 0.829 94 G HN 0.408 nan 8.290 nan 0.000 0.480 95 R N -0.223 120.280 120.500 0.004 0.000 2.537 95 R HA 0.363 4.703 4.340 0.000 0.000 0.280 95 R C 0.819 177.130 176.300 0.017 0.000 1.058 95 R CA 0.157 56.262 56.100 0.009 0.000 1.057 95 R CB 0.788 31.090 30.300 0.002 0.000 0.973 95 R HN 0.634 nan 8.270 nan 0.000 0.438 96 G N 0.993 109.814 108.800 0.035 0.000 2.537 96 G HA2 0.145 4.105 3.960 0.000 0.000 0.297 96 G HA3 0.145 4.105 3.960 0.000 0.000 0.297 96 G C 0.460 175.371 174.900 0.019 0.000 1.310 96 G CA -0.435 44.692 45.100 0.045 0.000 1.027 96 G HN 0.567 nan 8.290 nan 0.000 0.505 97 E N -0.678 119.520 120.200 -0.004 0.000 2.051 97 E HA -0.018 4.333 4.350 0.000 0.000 0.189 97 E C 0.751 177.345 176.600 -0.010 0.000 0.979 97 E CA 0.675 57.064 56.400 -0.018 0.000 0.803 97 E CB 0.167 29.841 29.700 -0.043 0.000 0.761 97 E HN 0.314 nan 8.360 nan 0.000 0.451 98 K N 0.323 120.723 120.400 0.000 0.000 2.389 98 K HA 0.356 4.676 4.320 0.000 0.000 0.261 98 K C -0.000 176.593 176.600 -0.011 0.000 1.014 98 K CA -0.172 56.113 56.287 -0.003 0.000 0.920 98 K CB 1.341 33.838 32.500 -0.005 0.000 1.149 98 K HN -0.023 nan 8.250 nan 0.000 0.444 99 A N 3.903 126.698 122.820 -0.042 0.000 2.072 99 A HA 0.045 4.365 4.320 0.000 0.000 0.216 99 A C 0.108 177.594 177.584 -0.163 0.000 1.156 99 A CA 0.540 52.523 52.037 -0.090 0.000 0.701 99 A CB -0.094 18.874 19.000 -0.054 0.000 0.816 99 A HN 0.742 nan 8.150 nan 0.000 0.458 100 E N -0.435 119.702 120.200 -0.105 0.000 2.373 100 E HA 0.338 4.689 4.350 0.000 0.000 0.267 100 E C -0.910 175.577 176.600 -0.187 0.000 1.032 100 E CA -0.032 56.318 56.400 -0.083 0.000 0.889 100 E CB 0.086 29.779 29.700 -0.012 0.000 0.984 100 E HN 0.457 nan 8.360 nan 0.000 0.425 101 Y N 1.430 121.619 120.300 -0.185 0.000 2.480 101 Y HA 0.217 4.768 4.550 0.000 0.000 0.338 101 Y C 0.978 176.536 175.900 -0.570 0.000 1.220 101 Y CA 0.605 58.403 58.100 -0.505 0.000 1.430 101 Y CB 0.712 38.764 38.460 -0.680 0.000 1.311 101 Y HN 0.585 nan 8.280 nan 0.000 0.575 102 S N 1.275 116.629 115.700 -0.577 0.000 2.636 102 S HA 0.528 4.998 4.470 0.000 0.000 0.266 102 S C -1.721 172.765 174.600 -0.190 0.000 1.147 102 S CA -1.246 56.760 58.200 -0.325 0.000 0.815 102 S CB 0.675 63.819 63.200 -0.094 0.000 1.119 102 S HN 0.512 nan 8.310 nan 0.000 0.470 103 L N 1.712 122.990 121.223 0.090 0.000 2.281 103 L HA 0.664 5.004 4.340 0.000 0.000 0.285 103 L C -1.037 175.876 176.870 0.071 0.000 1.074 103 L CA -0.640 54.299 54.840 0.165 0.000 0.817 103 L CB 1.347 43.519 42.059 0.188 0.000 1.168 103 L HN 0.568 nan 8.230 nan 0.000 0.434 104 V N 2.708 122.658 119.914 0.059 0.000 2.588 104 V HA 0.251 4.371 4.120 0.000 0.000 0.304 104 V C -0.200 175.895 176.094 0.002 0.000 1.042 104 V CA -0.837 61.485 62.300 0.037 0.000 0.877 104 V CB 2.082 33.953 31.823 0.080 0.000 0.996 104 V HN 0.602 nan 8.190 nan 0.000 0.425 105 E N 4.111 124.305 120.200 -0.011 0.000 2.290 105 E HA 0.441 4.791 4.350 0.000 0.000 0.277 105 E C -0.425 176.146 176.600 -0.050 0.000 1.035 105 E CA -0.039 56.339 56.400 -0.037 0.000 0.873 105 E CB 0.720 30.402 29.700 -0.029 0.000 1.029 105 E HN 0.647 nan 8.360 nan 0.000 0.419 106 I N 0.122 120.636 120.570 -0.093 0.000 2.750 106 I HA 0.585 4.755 4.170 0.000 0.000 0.308 106 I C -0.378 175.668 176.117 -0.119 0.000 1.016 106 I CA -0.976 60.264 61.300 -0.099 0.000 1.098 106 I CB 1.989 39.906 38.000 -0.138 0.000 1.279 106 I HN 0.400 nan 8.210 nan 0.000 0.454 107 E N 4.675 124.812 120.200 -0.105 0.000 2.176 107 E HA 0.462 4.812 4.350 0.000 0.000 0.267 107 E C -1.364 175.141 176.600 -0.158 0.000 0.893 107 E CA -0.865 55.468 56.400 -0.113 0.000 0.761 107 E CB 1.846 31.506 29.700 -0.067 0.000 1.133 107 E HN 0.677 nan 8.360 nan 0.000 0.409 108 I N 7.109 127.544 120.570 -0.224 0.000 2.308 108 I HA 0.106 4.277 4.170 0.000 0.000 0.293 108 I C 1.299 177.337 176.117 -0.132 0.000 1.078 108 I CA 0.020 61.141 61.300 -0.299 0.000 1.292 108 I CB 0.614 38.321 38.000 -0.489 0.000 1.423 108 I HN 0.633 nan 8.210 nan 0.000 0.493 109 I N 1.019 121.546 120.570 -0.072 0.000 3.603 109 I HA 0.272 4.443 4.170 0.000 0.000 0.297 109 I C 0.090 176.216 176.117 0.015 0.000 1.269 109 I CA 0.511 61.800 61.300 -0.018 0.000 1.361 109 I CB 0.169 38.168 38.000 -0.002 0.000 1.063 109 I HN 0.396 nan 8.210 nan 0.000 0.448 110 D N 1.987 122.411 120.400 0.040 0.000 2.375 110 D HA 0.171 4.811 4.640 0.000 0.000 0.241 110 D C -0.344 176.050 176.300 0.157 0.000 1.361 110 D CA -0.399 53.655 54.000 0.090 0.000 0.995 110 D CB 1.339 42.201 40.800 0.105 0.000 1.312 110 D HN 0.350 nan 8.370 nan 0.000 0.576 114 I N -1.651 118.761 120.570 -0.264 0.000 2.756 114 I HA 0.120 4.290 4.170 0.000 0.000 0.262 114 I C 0.300 176.154 176.117 -0.439 0.000 1.225 114 I CA 0.907 61.942 61.300 -0.442 0.000 1.472 114 I CB -0.126 37.473 38.000 -0.667 0.000 1.094 114 I HN 0.240 nan 8.210 nan 0.000 0.454 115 F N 1.390 121.367 119.950 0.046 0.000 2.639 115 F HA 0.382 4.910 4.527 0.001 0.000 0.302 115 F C 0.940 176.763 175.800 0.039 0.000 1.097 115 F CA -0.915 57.118 58.000 0.055 0.000 1.294 115 F CB -0.288 38.755 39.000 0.072 0.000 1.027 115 F HN -0.123 nan 8.300 nan 0.000 0.550 116 K N 0.785 121.266 120.400 0.136 0.000 2.472 116 K HA 0.348 4.668 4.320 0.000 0.000 0.280 116 K C 1.271 177.920 176.600 0.081 0.000 1.028 116 K CA 1.133 57.476 56.287 0.094 0.000 1.045 116 K CB -0.008 32.521 32.500 0.047 0.000 0.902 116 K HN 0.399 nan 8.250 nan 0.000 0.478 117 G N 2.949 111.793 108.800 0.074 0.000 2.179 117 G HA2 -0.260 3.700 3.960 0.000 0.000 0.260 117 G HA3 -0.260 3.700 3.960 0.000 0.000 0.260 117 G C -0.097 174.840 174.900 0.062 0.000 0.977 117 G CA 0.460 45.594 45.100 0.056 0.000 0.641 117 G HN 0.462 nan 8.290 nan 0.000 0.533 118 L N 0.347 121.623 121.223 0.089 0.000 2.358 118 L HA 0.562 4.902 4.340 0.000 0.000 0.268 118 L C -1.545 175.359 176.870 0.056 0.000 1.032 118 L CA -2.394 52.498 54.840 0.087 0.000 0.805 118 L CB 0.699 42.847 42.059 0.149 0.000 1.253 118 L HN -0.132 nan 8.230 nan 0.000 0.452 119 P HA 0.016 nan 4.420 nan 0.000 0.269 119 P C 0.017 177.305 177.300 -0.020 0.000 1.217 119 P CA -0.230 62.873 63.100 0.005 0.000 0.783 119 P CB 0.635 32.334 31.700 -0.003 0.000 0.898 120 K N 0.805 121.186 120.400 -0.032 0.000 2.288 120 K HA -0.040 4.280 4.320 0.000 0.000 0.201 120 K C 0.217 176.759 176.600 -0.096 0.000 1.048 120 K CA 1.019 57.270 56.287 -0.061 0.000 0.956 120 K CB 0.192 32.667 32.500 -0.041 0.000 0.746 120 K HN 0.324 nan 8.250 nan 0.000 0.461 121 R N 0.335 120.789 120.500 -0.078 0.000 2.621 121 R HA 0.500 4.840 4.340 0.000 0.000 0.292 121 R C -1.231 175.018 176.300 -0.084 0.000 0.969 121 R CA -0.689 55.358 56.100 -0.089 0.000 0.887 121 R CB 1.843 32.107 30.300 -0.060 0.000 1.180 121 R HN -0.017 nan 8.270 nan 0.000 0.450 122 L N 1.909 123.063 121.223 -0.114 0.000 2.445 122 L HA 0.496 4.837 4.340 0.000 0.000 0.262 122 L C -0.680 176.123 176.870 -0.112 0.000 0.974 122 L CA -1.048 53.728 54.840 -0.107 0.000 0.822 122 L CB 2.658 44.633 42.059 -0.140 0.000 1.339 122 L HN 0.397 nan 8.230 nan 0.000 0.409 123 K N 2.384 122.744 120.400 -0.066 0.000 2.276 123 K HA 0.527 4.848 4.320 0.000 0.000 0.285 123 K C -0.685 175.891 176.600 -0.040 0.000 1.062 123 K CA -0.425 55.840 56.287 -0.037 0.000 0.918 123 K CB 1.705 34.212 32.500 0.011 0.000 1.055 123 K HN 0.407 nan 8.250 nan 0.000 0.477 124 V N -0.240 119.641 119.914 -0.056 0.000 2.864 124 V HA 0.473 4.593 4.120 0.000 0.000 0.314 124 V C -0.868 175.354 176.094 0.214 0.000 1.073 124 V CA -1.145 61.129 62.300 -0.044 0.000 0.956 124 V CB 1.720 33.232 31.823 -0.519 0.000 1.023 124 V HN 0.889 nan 8.190 nan 0.000 0.435 125 W N 4.934 126.313 121.300 0.131 0.000 2.335 125 W HA 0.619 5.279 4.660 0.000 0.000 0.306 125 W C -0.335 176.412 176.519 0.380 0.000 1.216 125 W CA 0.088 57.570 57.345 0.228 0.000 1.237 125 W CB 0.959 30.523 29.460 0.174 0.000 1.243 125 W HN 1.058 nan 8.180 nan 0.000 0.493 126 E N 3.218 123.401 120.200 -0.028 0.000 2.416 126 E HA 0.408 4.758 4.350 0.000 0.000 0.280 126 E C -1.965 174.440 176.600 -0.325 0.000 1.055 126 E CA -0.928 55.486 56.400 0.023 0.000 0.825 126 E CB 1.730 31.453 29.700 0.039 0.000 1.312 126 E HN 0.142 nan 8.360 nan 0.000 0.452 127 S N -0.580 114.817 115.700 -0.506 0.000 2.607 127 S HA 0.476 4.946 4.470 0.000 0.000 0.303 127 S C -1.035 173.242 174.600 -0.538 0.000 1.086 127 S CA -0.502 57.323 58.200 -0.625 0.000 0.995 127 S CB 0.913 63.535 63.200 -0.962 0.000 1.084 127 S HN 0.612 nan 8.310 nan 0.000 0.507 128 H N 2.960 121.935 119.070 -0.160 0.000 2.481 128 H HA 0.333 4.889 4.556 0.000 0.000 0.273 128 H C 1.095 176.377 175.328 -0.076 0.000 1.145 128 H CA -0.158 55.844 56.048 -0.078 0.000 0.964 128 H CB 0.156 29.891 29.762 -0.046 0.000 1.722 128 H HN 0.628 nan 8.280 nan 0.000 0.573 129 M N -0.124 119.438 119.600 -0.064 0.000 2.082 129 M HA -0.126 4.354 4.480 0.000 0.000 0.258 129 M C -0.331 175.966 176.300 -0.005 0.000 1.069 129 M CA 1.877 57.153 55.300 -0.041 0.000 1.102 129 M CB 0.387 32.947 32.600 -0.067 0.000 1.336 129 M HN 0.228 nan 8.290 nan 0.000 0.404 130 D N 0.026 120.424 120.400 -0.002 0.000 2.450 130 D HA 0.361 5.001 4.640 0.000 0.000 0.238 130 D C -1.123 175.203 176.300 0.044 0.000 1.020 130 D CA -0.329 53.682 54.000 0.018 0.000 1.010 130 D CB 1.759 42.564 40.800 0.008 0.000 1.342 130 D HN 0.377 nan 8.370 nan 0.000 0.530 131 E N -0.349 119.884 120.200 0.055 0.000 2.380 131 E HA 0.265 4.616 4.350 0.000 0.000 0.281 131 E C -1.713 174.913 176.600 0.043 0.000 0.999 131 E CA -0.749 55.711 56.400 0.101 0.000 0.800 131 E CB 1.691 31.496 29.700 0.175 0.000 1.228 131 E HN 0.061 nan 8.360 nan 0.000 0.436 132 V N 4.964 124.899 119.914 0.035 0.000 2.415 132 V HA 0.079 4.199 4.120 0.000 0.000 0.267 132 V C 1.003 177.102 176.094 0.008 0.000 1.042 132 V CA -0.100 62.173 62.300 -0.045 0.000 1.000 132 V CB 0.688 32.414 31.823 -0.163 0.000 1.015 132 V HN 0.638 nan 8.190 nan 0.000 0.478 133 K N 3.045 123.439 120.400 -0.010 0.000 2.211 133 K HA 0.191 4.512 4.320 0.000 0.000 0.201 133 K C 0.437 177.032 176.600 -0.007 0.000 1.052 133 K CA 0.658 56.945 56.287 -0.000 0.000 0.973 133 K CB 0.538 33.035 32.500 -0.006 0.000 0.766 133 K HN 0.679 nan 8.250 nan 0.000 0.466 134 E N 0.992 121.177 120.200 -0.025 0.000 2.246 134 E HA 0.188 4.538 4.350 0.000 0.000 0.266 134 E C -1.261 175.311 176.600 -0.047 0.000 0.880 134 E CA -0.797 55.587 56.400 -0.026 0.000 0.762 134 E CB 2.075 31.759 29.700 -0.026 0.000 1.180 134 E HN -0.142 nan 8.360 nan 0.000 0.416 135 L N 4.651 125.856 121.223 -0.031 0.000 2.455 135 L HA 0.210 4.550 4.340 0.000 0.000 0.272 135 L C -2.358 174.470 176.870 -0.069 0.000 1.174 135 L CA -1.117 53.696 54.840 -0.044 0.000 0.869 135 L CB 0.062 42.130 42.059 0.015 0.000 1.130 135 L HN 0.324 nan 8.230 nan 0.000 0.474 136 P HA 0.174 nan 4.420 nan 0.000 0.269 136 P C -2.585 174.732 177.300 0.030 0.000 1.215 136 P CA -1.028 61.996 63.100 -0.127 0.000 0.780 136 P CB -0.338 31.123 31.700 -0.397 0.000 0.898 137 P HA -0.050 nan 4.420 nan 0.000 0.266 137 P C 0.093 177.473 177.300 0.133 0.000 1.193 137 P CA 0.443 63.593 63.100 0.083 0.000 0.770 137 P CB 0.051 31.794 31.700 0.070 0.000 0.836 138 K N -1.825 118.582 120.400 0.013 0.000 3.446 138 K HA -0.175 4.145 4.320 0.000 0.000 0.312 138 K C -0.230 176.133 176.600 -0.394 0.000 1.329 138 K CA 1.123 57.288 56.287 -0.204 0.000 0.935 138 K CB -2.622 29.683 32.500 -0.326 0.000 1.281 138 K HN 0.376 nan 8.250 nan 0.000 0.457 139 F N 0.765 120.540 119.950 -0.291 0.000 2.541 139 F HA 0.559 5.087 4.527 0.000 0.000 0.331 139 F C 0.729 176.453 175.800 -0.127 0.000 1.057 139 F CA -0.788 57.070 58.000 -0.238 0.000 0.975 139 F CB 1.510 40.412 39.000 -0.164 0.000 1.246 139 F HN -0.179 nan 8.300 nan 0.000 0.484 140 K N 1.756 122.197 120.400 0.068 0.000 2.371 140 K HA 0.586 4.906 4.320 0.000 0.000 0.251 140 K C -1.156 175.518 176.600 0.123 0.000 0.934 140 K CA -0.597 55.728 56.287 0.064 0.000 0.798 140 K CB 1.468 33.976 32.500 0.012 0.000 1.204 140 K HN 0.575 nan 8.250 nan 0.000 0.427 141 I N 5.932 126.569 120.570 0.112 0.000 2.471 141 I HA -0.013 4.157 4.170 0.000 0.000 0.286 141 I C 0.949 177.146 176.117 0.133 0.000 1.079 141 I CA 0.009 61.387 61.300 0.130 0.000 1.398 141 I CB 0.669 38.727 38.000 0.097 0.000 1.403 141 I HN 0.630 nan 8.210 nan 0.000 0.530 142 L N 6.126 127.459 121.223 0.185 0.000 2.408 142 L HA 0.406 4.746 4.340 0.000 0.000 0.215 142 L C 0.775 177.706 176.870 0.101 0.000 1.081 142 L CA 0.192 55.159 54.840 0.211 0.000 0.840 142 L CB -0.015 42.294 42.059 0.417 0.000 1.002 142 L HN 0.723 nan 8.230 nan 0.000 0.468 143 A N 0.598 123.477 122.820 0.098 0.000 2.606 143 A HA 0.780 5.100 4.320 0.000 0.000 0.293 143 A C -1.109 176.510 177.584 0.058 0.000 1.082 143 A CA -0.624 51.412 52.037 -0.001 0.000 0.685 143 A CB 1.671 20.616 19.000 -0.092 0.000 1.284 143 A HN 0.190 nan 8.150 nan 0.000 0.408 144 R N -0.372 120.140 120.500 0.020 0.000 2.764 144 R HA 0.844 5.185 4.340 0.000 0.000 0.270 144 R C -0.531 175.779 176.300 0.017 0.000 1.014 144 R CA -0.022 56.101 56.100 0.038 0.000 0.904 144 R CB 1.585 31.899 30.300 0.024 0.000 1.236 144 R HN 1.152 nan 8.270 nan 0.000 0.466 145 S N -0.952 114.761 115.700 0.022 0.000 2.806 145 S HA 0.197 4.667 4.470 0.000 0.000 0.315 145 S C 0.747 175.334 174.600 -0.022 0.000 1.127 145 S CA -0.598 57.602 58.200 -0.001 0.000 0.918 145 S CB 1.706 64.917 63.200 0.017 0.000 1.240 145 S HN 0.883 nan 8.310 nan 0.000 0.552 146 E N 0.551 120.732 120.200 -0.033 0.000 2.085 146 E HA -0.105 4.245 4.350 0.000 0.000 0.194 146 E C 0.843 177.415 176.600 -0.047 0.000 0.994 146 E CA 1.729 58.107 56.400 -0.037 0.000 0.801 146 E CB -0.237 29.440 29.700 -0.037 0.000 0.743 146 E HN 0.808 nan 8.360 nan 0.000 0.453 150 I N 1.890 122.535 120.570 0.125 0.000 2.833 150 I HA 0.211 4.382 4.170 0.000 0.000 0.286 150 I C 1.083 177.346 176.117 0.243 0.000 1.287 150 I CA -0.405 61.001 61.300 0.177 0.000 1.046 150 I CB 1.336 39.436 38.000 0.168 0.000 1.612 150 I HN -0.182 nan 8.210 nan 0.000 0.585 151 E N 2.616 122.936 120.200 0.199 0.000 2.285 151 E HA 0.191 4.541 4.350 0.000 0.000 0.194 151 E C 0.653 177.325 176.600 0.121 0.000 0.997 151 E CA 0.277 56.801 56.400 0.208 0.000 0.845 151 E CB 0.661 30.513 29.700 0.253 0.000 0.782 151 E HN 0.616 nan 8.360 nan 0.000 0.491 152 A N 0.768 123.686 122.820 0.163 0.000 2.604 152 A HA 0.694 5.014 4.320 0.000 0.000 0.295 152 A C -0.742 176.999 177.584 0.261 0.000 1.067 152 A CA -0.772 51.361 52.037 0.161 0.000 0.683 152 A CB 1.313 20.579 19.000 0.443 0.000 1.281 152 A HN 0.111 nan 8.150 nan 0.000 0.407 153 M N 0.483 120.257 119.600 0.291 0.000 2.644 153 M HA 0.819 5.299 4.480 0.000 0.000 0.273 153 M C -1.471 174.994 176.300 0.275 0.000 1.253 153 M CA -0.762 54.726 55.300 0.314 0.000 0.852 153 M CB 2.369 35.194 32.600 0.375 0.000 1.708 153 M HN 0.807 nan 8.290 nan 0.000 0.471 154 K N -0.079 120.412 120.400 0.151 0.000 2.532 154 K HA 0.485 4.805 4.320 0.000 0.000 0.265 154 K C -1.657 174.597 176.600 -0.576 0.000 0.948 154 K CA -0.886 55.276 56.287 -0.208 0.000 0.842 154 K CB 1.969 34.224 32.500 -0.408 0.000 1.392 154 K HN 0.862 nan 8.250 nan 0.000 0.436 155 H N 1.075 119.393 119.070 -1.253 0.000 2.928 155 H HA 0.010 4.567 4.556 0.001 0.000 0.338 155 H C 0.225 175.113 175.328 -0.733 0.000 1.047 155 H CA 0.689 55.821 56.048 -1.527 0.000 1.435 155 H CB 1.091 30.000 29.762 -1.422 0.000 1.428 155 H HN 0.769 nan 8.280 nan 0.000 0.590 156 E N 2.770 122.602 120.200 -0.613 0.000 2.358 156 E HA -0.117 4.233 4.350 0.000 0.000 0.195 156 E C 1.208 177.749 176.600 -0.098 0.000 1.010 156 E CA 0.710 56.948 56.400 -0.271 0.000 0.856 156 E CB 0.411 29.970 29.700 -0.236 0.000 0.795 156 E HN 0.746 nan 8.360 nan 0.000 0.504 157 E N -0.294 119.956 120.200 0.082 0.000 2.367 157 E HA 0.106 4.456 4.350 0.000 0.000 0.204 157 E C 0.131 176.719 176.600 -0.020 0.000 0.840 157 E CA -0.046 56.396 56.400 0.070 0.000 1.051 157 E CB 0.644 30.408 29.700 0.107 0.000 1.051 157 E HN 0.017 nan 8.360 nan 0.000 0.509 158 L N 2.510 123.634 121.223 -0.165 0.000 2.360 158 L HA 0.391 4.731 4.340 0.000 0.000 0.271 158 L C -2.094 174.595 176.870 -0.301 0.000 1.057 158 L CA -2.145 52.494 54.840 -0.335 0.000 0.803 158 L CB 1.266 42.862 42.059 -0.773 0.000 1.207 158 L HN 0.008 nan 8.230 nan 0.000 0.445 159 P HA 0.233 nan 4.420 nan 0.000 0.220 159 P C -0.654 176.605 177.300 -0.068 0.000 1.806 159 P CA 0.286 63.360 63.100 -0.044 0.000 0.976 159 P CB -0.292 31.512 31.700 0.175 0.000 1.952 160 I N 2.122 122.440 120.570 -0.419 0.000 2.418 160 I HA 0.357 4.528 4.170 0.000 0.000 0.287 160 I C -0.379 175.510 176.117 -0.380 0.000 1.008 160 I CA -0.977 60.164 61.300 -0.264 0.000 1.104 160 I CB 1.356 39.161 38.000 -0.324 0.000 1.264 160 I HN 0.034 nan 8.210 nan 0.000 0.438 161 Y N 3.501 123.813 120.300 0.019 0.000 2.485 161 Y HA 0.767 5.317 4.550 0.000 0.000 0.345 161 Y C 0.543 176.463 175.900 0.034 0.000 0.998 161 Y CA -0.896 57.221 58.100 0.028 0.000 1.059 161 Y CB 2.438 40.874 38.460 -0.041 0.000 1.234 161 Y HN 0.523 nan 8.280 nan 0.000 0.461 162 G N 0.725 109.673 108.800 0.247 0.000 2.638 162 G HA2 0.602 4.562 3.960 0.000 0.000 0.302 162 G HA3 0.602 4.562 3.960 0.000 0.000 0.302 162 G C -1.761 173.046 174.900 -0.154 0.000 1.365 162 G CA -0.937 44.294 45.100 0.218 0.000 0.987 162 G HN 0.726 nan 8.290 nan 0.000 0.495 163 V N 0.466 120.087 119.914 -0.489 0.000 2.709 163 V HA 0.585 4.705 4.120 0.000 0.000 0.308 163 V C 0.737 176.280 176.094 -0.918 0.000 1.062 163 V CA -0.844 60.952 62.300 -0.840 0.000 0.901 163 V CB 1.810 32.962 31.823 -1.118 0.000 1.003 163 V HN 0.702 nan 8.190 nan 0.000 0.425 164 Q N 3.528 122.851 119.800 -0.795 0.000 2.245 164 Q HA 0.160 4.501 4.340 0.000 0.000 0.201 164 Q C 0.439 176.280 176.000 -0.265 0.000 0.955 164 Q CA 1.415 57.009 55.803 -0.348 0.000 0.870 164 Q CB -0.177 28.513 28.738 -0.080 0.000 0.945 164 Q HN 0.870 nan 8.270 nan 0.000 0.461 165 F N -1.514 118.336 119.950 -0.167 0.000 2.403 165 F HA 0.514 5.042 4.527 0.001 0.000 0.326 165 F C 0.012 175.714 175.800 -0.163 0.000 1.099 165 F CA -1.119 56.836 58.000 -0.075 0.000 1.036 165 F CB 0.401 39.430 39.000 0.047 0.000 1.336 165 F HN -0.137 nan 8.300 nan 0.000 0.497 166 H N 1.730 121.043 119.070 0.405 0.000 2.683 166 H HA 0.216 4.772 4.556 0.000 0.000 0.270 166 H C -1.932 173.558 175.328 0.271 0.000 1.201 166 H CA -1.581 54.612 56.048 0.242 0.000 1.277 166 H CB 1.061 30.950 29.762 0.212 0.000 1.400 166 H HN 0.411 nan 8.280 nan 0.000 0.504 167 P HA -0.154 nan 4.420 nan 0.000 0.222 167 P C 1.266 178.640 177.300 0.123 0.000 1.147 167 P CA 0.898 64.150 63.100 0.252 0.000 0.790 167 P CB 0.435 32.238 31.700 0.171 0.000 0.780 168 E N 0.275 120.535 120.200 0.100 0.000 2.427 168 E HA -0.010 4.341 4.350 0.000 0.000 0.196 168 E C 0.275 176.839 176.600 -0.061 0.000 1.028 168 E CA 0.334 56.759 56.400 0.041 0.000 0.864 168 E CB -0.596 29.157 29.700 0.089 0.000 0.813 168 E HN 0.065 nan 8.360 nan 0.000 0.514 169 V N 2.017 121.860 119.914 -0.118 0.000 2.432 169 V HA 0.263 4.383 4.120 0.000 0.000 0.275 169 V C 1.389 177.312 176.094 -0.285 0.000 1.043 169 V CA 0.252 62.335 62.300 -0.362 0.000 0.925 169 V CB 1.213 32.660 31.823 -0.626 0.000 0.985 169 V HN 0.308 nan 8.190 nan 0.000 0.466 170 A N 2.635 125.225 122.820 -0.382 0.000 2.070 170 A HA -0.168 4.152 4.320 0.000 0.000 0.220 170 A C 1.770 179.229 177.584 -0.208 0.000 1.159 170 A CA 1.569 53.441 52.037 -0.276 0.000 0.656 170 A CB -0.818 18.009 19.000 -0.289 0.000 0.800 170 A HN 1.032 nan 8.150 nan 0.000 0.453 171 H N -0.525 118.394 119.070 -0.250 0.000 2.456 171 H HA -0.038 4.518 4.556 0.000 0.000 0.296 171 H C 0.293 175.607 175.328 -0.023 0.000 1.079 171 H CA 0.690 56.632 56.048 -0.176 0.000 1.322 171 H CB -0.142 29.424 29.762 -0.326 0.000 1.388 171 H HN 0.311 nan 8.280 nan 0.000 0.538 172 T N 2.334 116.956 114.554 0.114 0.000 2.769 172 T HA -0.003 4.347 4.350 0.000 0.000 0.293 172 T C 0.166 174.900 174.700 0.057 0.000 0.931 172 T CA -0.156 62.017 62.100 0.121 0.000 1.139 172 T CB 0.486 69.460 68.868 0.176 0.000 0.881 172 T HN 0.285 nan 8.240 nan 0.000 0.532 173 E N 3.496 123.716 120.200 0.034 0.000 2.417 173 E HA -0.015 4.335 4.350 0.000 0.000 0.261 173 E C 0.324 176.942 176.600 0.031 0.000 1.000 173 E CA -0.151 56.260 56.400 0.019 0.000 0.919 173 E CB 0.312 30.013 29.700 0.002 0.000 0.955 173 E HN 0.419 nan 8.360 nan 0.000 0.455 174 K N 1.484 121.906 120.400 0.037 0.000 3.130 174 K HA -0.221 4.099 4.320 0.000 0.000 0.282 174 K C 0.938 177.588 176.600 0.083 0.000 1.145 174 K CA 0.772 57.094 56.287 0.057 0.000 0.831 174 K CB -2.114 30.430 32.500 0.074 0.000 1.226 174 K HN 0.863 nan 8.250 nan 0.000 0.478 175 G N 1.080 109.927 108.800 0.078 0.000 2.418 175 G HA2 -0.297 3.663 3.960 0.000 0.000 0.217 175 G HA3 -0.297 3.663 3.960 0.000 0.000 0.217 175 G C 1.333 176.275 174.900 0.071 0.000 1.158 175 G CA 1.086 46.252 45.100 0.110 0.000 0.771 175 G HN 0.595 nan 8.290 nan 0.000 0.545 176 E N 0.374 120.595 120.200 0.036 0.000 2.085 176 E HA -0.181 4.170 4.350 0.000 0.000 0.194 176 E C 2.289 178.917 176.600 0.047 0.000 0.994 176 E CA 1.398 57.816 56.400 0.030 0.000 0.801 176 E CB -0.060 29.643 29.700 0.005 0.000 0.743 176 E HN 0.445 nan 8.360 nan 0.000 0.453 177 E N 0.415 120.644 120.200 0.050 0.000 2.150 177 E HA -0.102 4.248 4.350 0.000 0.000 0.193 177 E C 1.973 178.595 176.600 0.036 0.000 0.985 177 E CA 0.869 57.297 56.400 0.047 0.000 0.814 177 E CB -0.051 29.682 29.700 0.054 0.000 0.752 177 E HN 0.383 nan 8.360 nan 0.000 0.466 178 I N 0.219 120.816 120.570 0.046 0.000 2.179 178 I HA -0.270 3.901 4.170 0.000 0.000 0.242 178 I C 2.004 178.108 176.117 -0.023 0.000 1.088 178 I CA 0.986 62.279 61.300 -0.010 0.000 1.357 178 I CB -0.170 37.855 38.000 0.040 0.000 1.051 178 I HN 0.107 nan 8.210 nan 0.000 0.409 179 L N 0.116 121.349 121.223 0.017 0.000 2.093 179 L HA -0.195 4.145 4.340 0.000 0.000 0.208 179 L C 2.747 179.659 176.870 0.070 0.000 1.085 179 L CA 1.181 56.048 54.840 0.046 0.000 0.755 179 L CB -0.522 41.562 42.059 0.042 0.000 0.904 179 L HN 0.202 nan 8.230 nan 0.000 0.435 180 R N 0.183 120.707 120.500 0.039 0.000 2.081 180 R HA -0.165 4.176 4.340 0.000 0.000 0.235 180 R C 2.130 178.424 176.300 -0.010 0.000 1.131 180 R CA 1.559 57.670 56.100 0.018 0.000 0.960 180 R CB -0.079 30.233 30.300 0.020 0.000 0.856 180 R HN 0.364 nan 8.270 nan 0.000 0.436 181 N N 0.208 118.898 118.700 -0.016 0.000 2.120 181 N HA -0.194 4.546 4.740 0.000 0.000 0.188 181 N C 1.458 176.916 175.510 -0.087 0.000 1.024 181 N CA 1.218 54.234 53.050 -0.056 0.000 0.852 181 N CB -0.442 38.001 38.487 -0.073 0.000 1.003 181 N HN 0.187 nan 8.380 nan 0.000 0.424 182 F N 1.708 121.533 119.950 -0.208 0.000 2.102 182 F HA -0.090 4.437 4.527 0.000 0.000 0.298 182 F C 2.186 177.898 175.800 -0.146 0.000 1.105 182 F CA 1.382 59.239 58.000 -0.238 0.000 1.239 182 F CB -0.511 38.342 39.000 -0.246 0.000 0.991 182 F HN 0.033 nan 8.300 nan 0.000 0.474 183 A N 0.316 123.047 122.820 -0.148 0.000 1.940 183 A HA -0.227 4.093 4.320 0.000 0.000 0.219 183 A C 2.254 179.701 177.584 -0.229 0.000 1.176 183 A CA 1.914 53.831 52.037 -0.200 0.000 0.631 183 A CB -0.734 18.233 19.000 -0.056 0.000 0.814 183 A HN 0.480 nan 8.150 nan 0.000 0.446 184 K N -0.408 119.890 120.400 -0.170 0.000 2.147 184 K HA -0.016 4.304 4.320 0.000 0.000 0.205 184 K C 1.716 178.213 176.600 -0.172 0.000 1.049 184 K CA 1.154 57.358 56.287 -0.139 0.000 0.936 184 K CB -0.356 32.088 32.500 -0.093 0.000 0.722 184 K HN 0.491 nan 8.250 nan 0.000 0.446 185 L N 0.266 121.338 121.223 -0.252 0.000 2.191 185 L HA -0.215 4.125 4.340 0.000 0.000 0.212 185 L C 2.227 178.951 176.870 -0.243 0.000 1.103 185 L CA 0.723 55.419 54.840 -0.239 0.000 0.769 185 L CB -0.406 41.470 42.059 -0.305 0.000 0.908 185 L HN 0.291 nan 8.230 nan 0.000 0.438 186 C N -0.347 118.754 119.300 -0.331 0.000 2.514 186 C HA 0.377 4.837 4.460 0.000 0.000 0.271 186 C C 1.411 176.313 174.990 -0.147 0.000 1.399 186 C CA 0.297 59.160 59.018 -0.258 0.000 1.765 186 C CB -1.143 26.405 27.740 -0.320 0.000 1.893 186 C HN 0.775 nan 8.230 nan 0.000 0.531 187 G N 0.014 108.736 108.800 -0.131 0.000 2.260 187 G HA2 0.359 4.319 3.960 0.000 0.000 0.250 187 G HA3 0.359 4.319 3.960 0.000 0.000 0.250 187 G C -0.467 174.386 174.900 -0.079 0.000 1.340 187 G CA 0.442 45.490 45.100 -0.087 0.000 1.056 187 G HN 0.814 nan 8.290 nan 0.000 0.471 188 E N 0.000 120.164 120.200 -0.061 0.000 2.725 188 E HA 0.000 4.350 4.350 0.000 0.000 0.291 188 E CA 0.000 56.368 56.400 -0.053 0.000 0.976 188 E CB 0.000 29.664 29.700 -0.060 0.000 0.812 188 E HN 0.000 nan 8.360 nan 0.000 0.440