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 3mka_1_U DATA FIRST_RESID 5 DATA SEQUENCE YFISPEQAMR ERSELARKGI ARAKSVVALA YAGGVLFVAE NPSRSLQKIS DATA SEQUENCE ELYDRVGFAA AGKFNEFDNL RRGGIQFADT RGYAYDRRDV TGRQLANVYA DATA SEQUENCE QTLGTIFTEQ AKPYEVELCV AEVAHYGETK RPELYRITYD GSIADEPHFV DATA SEQUENCE VMGGTTEPIA NALKESYAEN ASLTDALRIA VAALRAGSXX XXXXXXXXLG DATA SEQUENCE VASLEVAVLD ANRPRRAFRR ITGSALQALL V 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 5 Y HA 0.000 nan 4.550 nan 0.000 0.201 5 Y C 0.000 175.889 175.900 -0.018 0.000 1.272 5 Y CA 0.000 58.148 58.100 0.080 0.000 1.940 5 Y CB 0.000 38.527 38.460 0.112 0.000 1.050 6 F N 2.571 122.639 119.950 0.196 0.000 2.385 6 F HA 0.553 5.079 4.527 -0.000 0.000 0.336 6 F C 0.868 176.714 175.800 0.077 0.000 1.100 6 F CA -1.052 57.012 58.000 0.106 0.000 1.116 6 F CB 1.039 40.082 39.000 0.071 0.000 1.166 6 F HN 0.599 nan 8.300 nan 0.000 0.511 7 I N 0.710 121.380 120.570 0.166 0.000 3.381 7 I HA 0.135 4.305 4.170 -0.000 0.000 0.275 7 I C 0.486 176.676 176.117 0.121 0.000 1.252 7 I CA -0.034 61.329 61.300 0.106 0.000 1.292 7 I CB 0.725 38.761 38.000 0.060 0.000 1.396 7 I HN 0.516 nan 8.210 nan 0.000 0.637 8 S N 5.155 120.900 115.700 0.075 0.000 2.409 8 S HA 0.395 4.865 4.470 -0.000 0.000 0.308 8 S C -1.117 173.520 174.600 0.062 0.000 1.080 8 S CA -1.430 56.808 58.200 0.063 0.000 1.081 8 S CB 0.424 63.647 63.200 0.038 0.000 1.009 8 S HN 0.641 nan 8.310 nan 0.000 0.502 9 P HA -0.187 nan 4.420 nan 0.000 0.212 9 P C 1.268 178.605 177.300 0.063 0.000 1.178 9 P CA 1.216 64.358 63.100 0.070 0.000 0.915 9 P CB 0.046 31.786 31.700 0.067 0.000 0.788 10 E N -0.388 119.844 120.200 0.054 0.000 2.113 10 E HA -0.287 4.063 4.350 -0.000 0.000 0.210 10 E C 2.368 179.001 176.600 0.055 0.000 1.040 10 E CA 2.063 58.493 56.400 0.051 0.000 0.847 10 E CB -0.657 29.065 29.700 0.037 0.000 0.755 10 E HN 0.061 nan 8.360 nan 0.000 0.459 11 Q N -0.398 119.429 119.800 0.045 0.000 1.969 11 Q HA 0.042 4.382 4.340 -0.000 0.000 0.198 11 Q C 2.093 178.118 176.000 0.040 0.000 0.978 11 Q CA 2.039 57.866 55.803 0.039 0.000 0.830 11 Q CB -0.973 27.782 28.738 0.028 0.000 0.896 11 Q HN 0.346 nan 8.270 nan 0.000 0.431 12 A N 0.289 123.131 122.820 0.035 0.000 1.940 12 A HA -0.326 3.994 4.320 -0.000 0.000 0.221 12 A C 2.137 179.739 177.584 0.029 0.000 1.190 12 A CA 2.401 54.451 52.037 0.021 0.000 0.647 12 A CB -0.789 18.224 19.000 0.023 0.000 0.821 12 A HN 0.502 nan 8.150 nan 0.000 0.457 13 M N 0.235 119.877 119.600 0.071 0.000 2.110 13 M HA -0.234 4.246 4.480 -0.000 0.000 0.257 13 M C 2.243 178.642 176.300 0.166 0.000 1.071 13 M CA 2.473 57.856 55.300 0.138 0.000 1.096 13 M CB -0.417 32.270 32.600 0.146 0.000 1.300 13 M HN 0.607 nan 8.290 nan 0.000 0.411 14 R N -0.935 119.636 120.500 0.118 0.000 2.193 14 R HA -0.028 4.312 4.340 -0.000 0.000 0.213 14 R C 1.700 178.052 176.300 0.087 0.000 1.055 14 R CA 1.164 57.337 56.100 0.121 0.000 0.995 14 R CB -0.880 29.472 30.300 0.087 0.000 0.893 14 R HN 0.492 nan 8.270 nan 0.000 0.459 15 E N 1.754 121.983 120.200 0.048 0.000 2.031 15 E HA -0.131 4.219 4.350 -0.000 0.000 0.193 15 E C 2.137 178.728 176.600 -0.015 0.000 0.994 15 E CA 1.084 57.492 56.400 0.013 0.000 0.800 15 E CB -0.140 29.558 29.700 -0.003 0.000 0.752 15 E HN 0.382 nan 8.360 nan 0.000 0.447 16 R N 0.675 121.142 120.500 -0.055 0.000 2.096 16 R HA -0.122 4.218 4.340 -0.000 0.000 0.240 16 R C 2.646 178.905 176.300 -0.067 0.000 1.139 16 R CA 1.431 57.426 56.100 -0.175 0.000 0.952 16 R CB -0.471 29.556 30.300 -0.454 0.000 0.854 16 R HN 0.026 nan 8.270 nan 0.000 0.436 17 S N 0.288 116.094 115.700 0.176 0.000 2.383 17 S HA -0.151 4.319 4.470 -0.000 0.000 0.229 17 S C 1.775 176.412 174.600 0.061 0.000 1.030 17 S CA 1.208 59.622 58.200 0.357 0.000 1.002 17 S CB -0.041 63.433 63.200 0.457 0.000 0.829 17 S HN 0.236 nan 8.310 nan 0.000 0.467 18 E N 1.013 121.234 120.200 0.035 0.000 2.046 18 E HA -0.041 4.309 4.350 -0.000 0.000 0.190 18 E C 2.146 178.710 176.600 -0.061 0.000 0.982 18 E CA 0.674 57.071 56.400 -0.004 0.000 0.800 18 E CB -0.756 28.951 29.700 0.013 0.000 0.756 18 E HN 0.509 nan 8.360 nan 0.000 0.449 19 L N 0.579 121.761 121.223 -0.068 0.000 2.051 19 L HA -0.280 4.060 4.340 -0.000 0.000 0.214 19 L C 2.244 179.039 176.870 -0.125 0.000 1.076 19 L CA 1.846 56.638 54.840 -0.080 0.000 0.758 19 L CB -0.245 41.766 42.059 -0.080 0.000 0.890 19 L HN 0.083 nan 8.230 nan 0.000 0.433 20 A N -0.392 122.291 122.820 -0.228 0.000 1.840 20 A HA -0.240 4.080 4.320 -0.000 0.000 0.214 20 A C 2.392 179.764 177.584 -0.352 0.000 1.198 20 A CA 1.576 53.385 52.037 -0.380 0.000 0.608 20 A CB -0.743 17.734 19.000 -0.871 0.000 0.839 20 A HN 0.453 nan 8.150 nan 0.000 0.443 21 R N -0.055 120.217 120.500 -0.380 0.000 2.113 21 R HA -0.224 4.116 4.340 -0.000 0.000 0.244 21 R C 2.192 178.462 176.300 -0.050 0.000 1.142 21 R CA 2.188 58.211 56.100 -0.128 0.000 0.953 21 R CB -0.291 30.002 30.300 -0.011 0.000 0.860 21 R HN 0.560 nan 8.270 nan 0.000 0.438 22 K N -0.996 119.372 120.400 -0.053 0.000 1.978 22 K HA -0.117 4.203 4.320 -0.000 0.000 0.214 22 K C 2.102 178.692 176.600 -0.018 0.000 1.049 22 K CA 1.579 57.851 56.287 -0.024 0.000 0.939 22 K CB -0.606 31.880 32.500 -0.023 0.000 0.721 22 K HN 0.380 nan 8.250 nan 0.000 0.441 23 G N 1.631 110.412 108.800 -0.031 0.000 2.556 23 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.220 23 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.220 23 G C 1.509 176.416 174.900 0.013 0.000 1.156 23 G CA 1.495 46.588 45.100 -0.012 0.000 0.766 23 G HN 0.221 nan 8.290 nan 0.000 0.583 24 I N 1.356 121.934 120.570 0.013 0.000 2.179 24 I HA -0.182 3.988 4.170 -0.000 0.000 0.242 24 I C 3.329 179.471 176.117 0.043 0.000 1.088 24 I CA 1.008 62.335 61.300 0.045 0.000 1.357 24 I CB -0.378 37.661 38.000 0.065 0.000 1.051 24 I HN 0.256 nan 8.210 nan 0.000 0.409 25 A N 0.900 123.739 122.820 0.032 0.000 1.908 25 A HA -0.255 4.065 4.320 -0.000 0.000 0.218 25 A C 2.359 179.959 177.584 0.028 0.000 1.181 25 A CA 1.778 53.834 52.037 0.031 0.000 0.627 25 A CB -0.691 18.324 19.000 0.025 0.000 0.818 25 A HN 0.434 nan 8.150 nan 0.000 0.445 26 R N -0.440 120.075 120.500 0.024 0.000 2.328 26 R HA 0.306 4.646 4.340 -0.000 0.000 0.206 26 R C 0.387 176.707 176.300 0.033 0.000 0.990 26 R CA 0.515 56.629 56.100 0.023 0.000 1.085 26 R CB -0.395 29.915 30.300 0.016 0.000 0.998 26 R HN 0.485 nan 8.270 nan 0.000 0.484 27 A N 0.676 123.522 122.820 0.044 0.000 2.313 27 A HA 0.486 4.805 4.320 -0.000 0.000 0.323 27 A C -0.773 176.844 177.584 0.054 0.000 1.133 27 A CA -0.928 51.146 52.037 0.061 0.000 0.847 27 A CB 0.839 19.892 19.000 0.089 0.000 1.308 27 A HN 0.293 nan 8.150 nan 0.000 0.475 28 K N 0.313 120.751 120.400 0.064 0.000 2.286 28 K HA 0.433 4.753 4.320 -0.000 0.000 0.256 28 K C -0.084 176.540 176.600 0.040 0.000 0.999 28 K CA 0.228 56.546 56.287 0.051 0.000 0.908 28 K CB 0.231 32.768 32.500 0.062 0.000 0.981 28 K HN 0.431 nan 8.250 nan 0.000 0.500 29 S N -0.112 115.606 115.700 0.030 0.000 2.578 29 S HA 0.661 5.131 4.470 -0.000 0.000 0.301 29 S C -0.952 173.660 174.600 0.019 0.000 1.091 29 S CA -0.981 57.232 58.200 0.022 0.000 1.032 29 S CB 1.375 64.588 63.200 0.021 0.000 1.064 29 S HN 0.317 nan 8.310 nan 0.000 0.508 30 V N 1.707 121.629 119.914 0.014 0.000 2.841 30 V HA 0.764 4.884 4.120 -0.000 0.000 0.310 30 V C -0.622 175.501 176.094 0.048 0.000 1.090 30 V CA -0.951 61.366 62.300 0.029 0.000 0.930 30 V CB 1.463 33.285 31.823 -0.002 0.000 1.014 30 V HN 0.756 nan 8.190 nan 0.000 0.425 31 V N 0.068 120.025 119.914 0.072 0.000 2.823 31 V HA 1.077 5.197 4.120 -0.000 0.000 0.312 31 V C -0.193 175.948 176.094 0.080 0.000 1.072 31 V CA -0.789 61.551 62.300 0.067 0.000 0.937 31 V CB 1.656 33.494 31.823 0.025 0.000 1.013 31 V HN 1.548 nan 8.190 nan 0.000 0.430 32 A N 4.654 127.498 122.820 0.040 0.000 2.398 32 A HA 0.973 5.293 4.320 -0.000 0.000 0.301 32 A C -1.227 176.315 177.584 -0.071 0.000 1.041 32 A CA -0.609 51.358 52.037 -0.117 0.000 0.711 32 A CB 1.549 20.462 19.000 -0.145 0.000 1.240 32 A HN 1.968 nan 8.150 nan 0.000 0.420 33 L N -0.428 120.734 121.223 -0.102 0.000 2.466 33 L HA 0.945 5.284 4.340 -0.000 0.000 0.258 33 L C 0.042 176.938 176.870 0.043 0.000 0.973 33 L CA -1.174 53.660 54.840 -0.009 0.000 0.826 33 L CB 0.706 42.800 42.059 0.057 0.000 1.372 33 L HN 1.027 nan 8.230 nan 0.000 0.409 34 A N 1.539 124.394 122.820 0.058 0.000 2.407 34 A HA 0.662 4.982 4.320 -0.000 0.000 0.248 34 A C -0.721 177.068 177.584 0.343 0.000 1.082 34 A CA 0.370 52.480 52.037 0.122 0.000 0.785 34 A CB -0.085 18.961 19.000 0.077 0.000 1.020 34 A HN 1.417 nan 8.150 nan 0.000 0.489 35 Y N -2.072 118.292 120.300 0.106 0.000 2.725 35 Y HA 0.588 5.138 4.550 -0.000 0.000 0.333 35 Y C 0.760 176.688 175.900 0.047 0.000 1.242 35 Y CA -0.349 57.806 58.100 0.092 0.000 1.059 35 Y CB 0.725 39.224 38.460 0.064 0.000 1.306 35 Y HN 0.751 nan 8.280 nan 0.000 0.454 36 A N 1.145 124.055 122.820 0.150 0.000 1.940 36 A HA 0.017 4.336 4.320 -0.000 0.000 0.219 36 A C 1.984 179.395 177.584 -0.289 0.000 1.176 36 A CA 2.164 54.194 52.037 -0.012 0.000 0.631 36 A CB -1.666 17.405 19.000 0.118 0.000 0.814 36 A HN 1.370 nan 8.150 nan 0.000 0.446 37 G N -1.972 106.418 108.800 -0.685 0.000 2.470 37 G HA2 0.308 4.268 3.960 -0.000 0.000 0.220 37 G HA3 0.308 4.268 3.960 -0.000 0.000 0.220 37 G C 1.100 175.395 174.900 -1.009 0.000 1.121 37 G CA 1.224 45.877 45.100 -0.743 0.000 0.766 37 G HN 1.625 nan 8.290 nan 0.000 0.553 38 G N -1.671 106.292 108.800 -1.394 0.000 2.145 38 G HA2 0.005 3.965 3.960 -0.000 0.000 0.203 38 G HA3 0.005 3.965 3.960 -0.000 0.000 0.203 38 G C -0.828 173.774 174.900 -0.496 0.000 1.096 38 G CA -0.089 44.631 45.100 -0.634 0.000 1.282 38 G HN 0.734 nan 8.290 nan 0.000 0.474 39 V N 1.356 121.144 119.914 -0.211 0.000 2.540 39 V HA 0.741 4.861 4.120 -0.000 0.000 0.302 39 V C -0.486 175.600 176.094 -0.014 0.000 1.035 39 V CA -0.518 61.722 62.300 -0.101 0.000 0.873 39 V CB 1.493 33.193 31.823 -0.206 0.000 0.992 39 V HN 0.935 nan 8.190 nan 0.000 0.428 40 L N 4.969 126.177 121.223 -0.024 0.000 2.317 40 L HA 0.714 5.054 4.340 -0.000 0.000 0.281 40 L C -1.303 175.389 176.870 -0.296 0.000 1.024 40 L CA 0.123 54.929 54.840 -0.057 0.000 0.810 40 L CB 1.318 43.380 42.059 0.005 0.000 1.240 40 L HN 0.453 nan 8.230 nan 0.000 0.427 41 F N 4.794 124.789 119.950 0.076 0.000 2.427 41 F HA 0.651 5.178 4.527 -0.000 0.000 0.348 41 F C -0.393 175.428 175.800 0.035 0.000 1.125 41 F CA -0.640 57.397 58.000 0.063 0.000 0.989 41 F CB 1.941 40.998 39.000 0.096 0.000 1.165 41 F HN 0.130 nan 8.300 nan 0.000 0.442 42 V N 2.902 122.931 119.914 0.192 0.000 2.577 42 V HA 0.900 5.020 4.120 -0.000 0.000 0.303 42 V C -0.605 175.548 176.094 0.098 0.000 1.042 42 V CA -0.878 61.490 62.300 0.114 0.000 0.872 42 V CB 1.558 33.413 31.823 0.053 0.000 0.998 42 V HN 0.866 nan 8.190 nan 0.000 0.423 43 A N 3.501 126.370 122.820 0.082 0.000 2.486 43 A HA 0.807 5.127 4.320 -0.000 0.000 0.300 43 A C -0.493 177.121 177.584 0.050 0.000 1.048 43 A CA -0.780 51.292 52.037 0.060 0.000 0.696 43 A CB 1.365 20.398 19.000 0.054 0.000 1.278 43 A HN 0.956 nan 8.150 nan 0.000 0.405 44 E N 1.852 122.076 120.200 0.040 0.000 2.257 44 E HA 0.400 4.750 4.350 -0.000 0.000 0.278 44 E C -0.729 175.898 176.600 0.044 0.000 1.049 44 E CA -0.557 55.864 56.400 0.035 0.000 0.876 44 E CB 0.792 30.509 29.700 0.028 0.000 1.035 44 E HN 0.401 nan 8.360 nan 0.000 0.419 45 N N 4.709 123.434 118.700 0.043 0.000 2.599 45 N HA 0.122 4.862 4.740 -0.000 0.000 0.283 45 N C -2.151 173.379 175.510 0.033 0.000 1.160 45 N CA -1.858 51.221 53.050 0.048 0.000 0.869 45 N CB 1.743 40.270 38.487 0.067 0.000 1.448 45 N HN 0.280 nan 8.380 nan 0.000 0.535 46 P HA -0.059 nan 4.420 nan 0.000 0.216 46 P C 0.656 177.958 177.300 0.004 0.000 1.153 46 P CA 0.628 63.734 63.100 0.011 0.000 0.844 46 P CB 0.220 31.923 31.700 0.004 0.000 0.787 47 S N -0.457 115.240 115.700 -0.004 0.000 2.568 47 S HA 0.061 4.531 4.470 -0.000 0.000 0.282 47 S C 1.213 175.812 174.600 -0.003 0.000 1.338 47 S CA -0.366 57.822 58.200 -0.020 0.000 1.045 47 S CB 0.538 63.704 63.200 -0.058 0.000 0.873 47 S HN 0.014 nan 8.310 nan 0.000 0.516 48 R N 1.880 122.376 120.500 -0.006 0.000 2.308 48 R HA 0.273 4.613 4.340 -0.000 0.000 0.202 48 R C 1.414 177.722 176.300 0.014 0.000 0.898 48 R CA 0.605 56.712 56.100 0.010 0.000 1.046 48 R CB 0.007 30.312 30.300 0.009 0.000 1.026 48 R HN 0.617 nan 8.270 nan 0.000 0.512 49 S N -0.281 115.413 115.700 -0.009 0.000 2.506 49 S HA 0.281 4.751 4.470 -0.000 0.000 0.219 49 S C 0.071 174.667 174.600 -0.007 0.000 1.031 49 S CA -0.181 58.015 58.200 -0.006 0.000 0.911 49 S CB 0.542 63.724 63.200 -0.030 0.000 0.812 49 S HN 0.125 nan 8.310 nan 0.000 0.497 50 L N 4.021 125.210 121.223 -0.058 0.000 2.262 50 L HA 0.400 4.740 4.340 -0.000 0.000 0.288 50 L C 0.273 177.230 176.870 0.145 0.000 1.035 50 L CA -0.624 54.164 54.840 -0.086 0.000 0.820 50 L CB 0.761 42.519 42.059 -0.502 0.000 1.204 50 L HN 0.266 nan 8.230 nan 0.000 0.424 51 Q N 3.194 123.186 119.800 0.321 0.000 2.306 51 Q HA 0.302 4.642 4.340 -0.000 0.000 0.241 51 Q C -0.576 175.701 176.000 0.461 0.000 0.948 51 Q CA -0.469 55.530 55.803 0.326 0.000 0.886 51 Q CB 1.858 30.762 28.738 0.276 0.000 1.227 51 Q HN 0.603 nan 8.270 nan 0.000 0.457 52 K N 1.399 121.962 120.400 0.272 0.000 2.481 52 K HA 0.382 4.702 4.320 -0.000 0.000 0.210 52 K C -0.225 176.335 176.600 -0.067 0.000 1.161 52 K CA 0.014 56.363 56.287 0.102 0.000 1.023 52 K CB 0.962 33.479 32.500 0.028 0.000 0.971 52 K HN 0.558 nan 8.250 nan 0.000 0.577 53 I N 0.917 121.515 120.570 0.046 0.000 2.466 53 I HA 0.259 4.428 4.170 -0.000 0.000 0.289 53 I C -0.690 175.483 176.117 0.093 0.000 1.026 53 I CA -0.536 60.746 61.300 -0.029 0.000 1.078 53 I CB 2.179 40.178 38.000 -0.000 0.000 1.249 53 I HN -0.134 nan 8.210 nan 0.000 0.429 54 S N 3.416 119.098 115.700 -0.030 0.000 2.607 54 S HA 0.320 4.790 4.470 -0.000 0.000 0.273 54 S C -1.022 173.123 174.600 -0.758 0.000 1.148 54 S CA -0.745 57.269 58.200 -0.309 0.000 0.833 54 S CB 2.439 65.583 63.200 -0.094 0.000 1.130 54 S HN 0.681 nan 8.310 nan 0.000 0.470 55 E N 0.972 120.486 120.200 -1.144 0.000 2.313 55 E HA 0.363 4.713 4.350 -0.000 0.000 0.276 55 E C -0.148 176.285 176.600 -0.279 0.000 1.031 55 E CA -0.316 55.591 56.400 -0.822 0.000 0.857 55 E CB 0.464 29.745 29.700 -0.698 0.000 1.040 55 E HN 0.546 nan 8.360 nan 0.000 0.408 56 L N 3.350 124.532 121.223 -0.069 0.000 2.435 56 L HA 0.250 4.589 4.340 -0.000 0.000 0.195 56 L C 0.144 177.129 176.870 0.192 0.000 1.072 56 L CA 0.075 54.937 54.840 0.037 0.000 0.833 56 L CB 0.314 42.438 42.059 0.108 0.000 1.081 56 L HN 0.612 nan 8.230 nan 0.000 0.485 57 Y N -0.668 119.648 120.300 0.028 0.000 2.896 57 Y HA 0.162 4.712 4.550 -0.000 0.000 0.317 57 Y C 0.634 176.583 175.900 0.082 0.000 1.444 57 Y CA -1.119 57.014 58.100 0.055 0.000 1.084 57 Y CB 0.566 39.072 38.460 0.077 0.000 1.382 57 Y HN -0.081 nan 8.280 nan 0.000 0.471 58 D N 0.390 120.681 120.400 -0.181 0.000 2.160 58 D HA -0.187 4.453 4.640 -0.000 0.000 0.189 58 D C 0.768 177.123 176.300 0.092 0.000 1.003 58 D CA 1.939 55.901 54.000 -0.063 0.000 0.846 58 D CB 0.060 40.828 40.800 -0.053 0.000 0.949 58 D HN 0.393 nan 8.370 nan 0.000 0.446 59 R N -0.129 120.447 120.500 0.125 0.000 2.652 59 R HA 0.298 4.638 4.340 -0.000 0.000 0.372 59 R C -0.553 175.842 176.300 0.158 0.000 1.104 59 R CA -0.066 56.091 56.100 0.094 0.000 1.072 59 R CB 1.486 31.736 30.300 -0.083 0.000 1.367 59 R HN -0.007 nan 8.270 nan 0.000 0.577 60 V N 0.415 120.463 119.914 0.223 0.000 2.483 60 V HA 0.580 4.699 4.120 -0.000 0.000 0.297 60 V C 0.299 176.552 176.094 0.265 0.000 1.027 60 V CA -0.889 61.562 62.300 0.251 0.000 0.855 60 V CB 1.856 33.828 31.823 0.249 0.000 0.995 60 V HN 0.345 nan 8.190 nan 0.000 0.424 61 G N 2.754 111.758 108.800 0.339 0.000 2.489 61 G HA2 0.762 4.722 3.960 -0.000 0.000 0.327 61 G HA3 0.762 4.722 3.960 -0.000 0.000 0.327 61 G C -1.707 173.356 174.900 0.271 0.000 1.189 61 G CA -0.571 44.714 45.100 0.308 0.000 0.962 61 G HN 0.545 nan 8.290 nan 0.000 0.486 62 F N 0.633 120.481 119.950 -0.170 0.000 2.556 62 F HA 0.746 5.273 4.527 -0.000 0.000 0.314 62 F C -0.327 175.241 175.800 -0.387 0.000 1.106 62 F CA -0.783 57.113 58.000 -0.174 0.000 0.911 62 F CB 2.137 41.077 39.000 -0.100 0.000 1.190 62 F HN 0.763 nan 8.300 nan 0.000 0.448 63 A N 3.990 126.298 122.820 -0.853 0.000 2.486 63 A HA 0.986 5.306 4.320 -0.000 0.000 0.300 63 A C -1.730 175.264 177.584 -0.984 0.000 1.048 63 A CA -0.115 51.465 52.037 -0.763 0.000 0.696 63 A CB 1.380 20.182 19.000 -0.330 0.000 1.278 63 A HN 1.645 nan 8.150 nan 0.000 0.405 64 A N 0.216 122.480 122.820 -0.927 0.000 2.594 64 A HA 1.011 5.331 4.320 -0.000 0.000 0.291 64 A C -0.549 176.576 177.584 -0.764 0.000 1.105 64 A CA -0.070 51.410 52.037 -0.928 0.000 0.694 64 A CB 1.390 19.646 19.000 -1.239 0.000 1.291 64 A HN 2.590 nan 8.150 nan 0.000 0.410 65 A N -0.392 122.156 122.820 -0.453 0.000 2.449 65 A HA 0.997 5.316 4.320 -0.000 0.000 0.302 65 A C 0.184 177.809 177.584 0.068 0.000 1.048 65 A CA 0.270 52.213 52.037 -0.156 0.000 0.708 65 A CB 1.234 20.194 19.000 -0.067 0.000 1.274 65 A HN 2.835 nan 8.150 nan 0.000 0.410 66 G N 0.617 109.572 108.800 0.259 0.000 2.291 66 G HA2 0.245 4.205 3.960 -0.000 0.000 0.249 66 G HA3 0.245 4.205 3.960 -0.000 0.000 0.249 66 G C -0.789 174.289 174.900 0.296 0.000 1.340 66 G CA -0.386 44.869 45.100 0.259 0.000 1.017 66 G HN 0.846 nan 8.290 nan 0.000 0.470 67 K N 0.405 120.890 120.400 0.141 0.000 2.349 67 K HA 0.446 4.766 4.320 -0.000 0.000 0.288 67 K C 1.179 177.627 176.600 -0.253 0.000 1.058 67 K CA -0.342 55.939 56.287 -0.011 0.000 0.953 67 K CB 0.316 32.761 32.500 -0.091 0.000 0.997 67 K HN 0.410 nan 8.250 nan 0.000 0.477 68 F N 5.219 124.857 119.950 -0.521 0.000 2.025 68 F HA -0.341 4.186 4.527 -0.000 0.000 0.297 68 F C 1.698 177.014 175.800 -0.807 0.000 1.132 68 F CA 2.678 60.043 58.000 -1.058 0.000 1.191 68 F CB -0.457 38.237 39.000 -0.509 0.000 0.963 68 F HN 0.866 nan 8.300 nan 0.000 0.481 69 N N -0.544 117.960 118.700 -0.327 0.000 2.184 69 N HA -0.254 4.486 4.740 -0.000 0.000 0.190 69 N C 1.501 176.763 175.510 -0.413 0.000 1.011 69 N CA 1.893 54.752 53.050 -0.319 0.000 0.867 69 N CB -0.648 37.772 38.487 -0.113 0.000 0.993 69 N HN 0.554 nan 8.380 nan 0.000 0.433 70 E N -0.503 119.417 120.200 -0.466 0.000 2.112 70 E HA -0.069 4.281 4.350 -0.000 0.000 0.190 70 E C 1.250 177.736 176.600 -0.191 0.000 0.979 70 E CA 1.032 57.134 56.400 -0.497 0.000 0.814 70 E CB -0.096 29.109 29.700 -0.825 0.000 0.762 70 E HN 0.725 nan 8.360 nan 0.000 0.460 71 F N -0.175 119.687 119.950 -0.146 0.000 2.743 71 F HA 0.224 4.751 4.527 -0.000 0.000 0.297 71 F C 1.457 177.214 175.800 -0.071 0.000 1.131 71 F CA 0.287 58.280 58.000 -0.011 0.000 1.426 71 F CB -0.367 38.653 39.000 0.033 0.000 1.116 71 F HN -0.155 nan 8.300 nan 0.000 0.583 72 D N 0.800 120.965 120.400 -0.392 0.000 2.117 72 D HA -0.208 4.432 4.640 -0.000 0.000 0.198 72 D C 2.090 178.297 176.300 -0.155 0.000 0.982 72 D CA 1.365 55.137 54.000 -0.381 0.000 0.828 72 D CB -0.361 39.916 40.800 -0.871 0.000 0.967 72 D HN 0.178 nan 8.370 nan 0.000 0.464 73 N N -0.225 118.400 118.700 -0.125 0.000 2.061 73 N HA -0.154 4.586 4.740 -0.000 0.000 0.193 73 N C 1.582 177.135 175.510 0.072 0.000 1.030 73 N CA 0.816 53.864 53.050 -0.004 0.000 0.856 73 N CB -0.155 38.370 38.487 0.063 0.000 1.023 73 N HN 0.193 nan 8.380 nan 0.000 0.424 74 L N 1.392 122.706 121.223 0.151 0.000 2.217 74 L HA 0.031 4.371 4.340 -0.000 0.000 0.211 74 L C 2.457 179.371 176.870 0.072 0.000 1.107 74 L CA 0.932 55.905 54.840 0.222 0.000 0.783 74 L CB -0.880 41.347 42.059 0.280 0.000 0.919 74 L HN 0.166 nan 8.230 nan 0.000 0.442 75 R N -0.457 119.944 120.500 -0.165 0.000 2.073 75 R HA -0.100 4.240 4.340 -0.000 0.000 0.229 75 R C 2.366 178.510 176.300 -0.260 0.000 1.120 75 R CA 0.998 56.742 56.100 -0.593 0.000 0.967 75 R CB 0.042 30.025 30.300 -0.528 0.000 0.862 75 R HN 0.249 nan 8.270 nan 0.000 0.436 76 R N -0.631 119.794 120.500 -0.125 0.000 2.070 76 R HA -0.080 4.260 4.340 -0.000 0.000 0.233 76 R C 2.363 178.642 176.300 -0.036 0.000 1.137 76 R CA 1.487 57.545 56.100 -0.069 0.000 0.945 76 R CB -0.617 29.658 30.300 -0.042 0.000 0.845 76 R HN 0.360 nan 8.270 nan 0.000 0.430 77 G N -0.160 108.639 108.800 -0.003 0.000 2.448 77 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.219 77 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.219 77 G C 1.383 176.273 174.900 -0.017 0.000 1.127 77 G CA 0.804 45.910 45.100 0.011 0.000 0.766 77 G HN 0.470 nan 8.290 nan 0.000 0.552 78 G N 0.646 109.421 108.800 -0.041 0.000 2.430 78 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.216 78 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.216 78 G C 1.680 176.572 174.900 -0.013 0.000 1.146 78 G CA 0.336 45.368 45.100 -0.113 0.000 0.793 78 G HN 0.433 nan 8.290 nan 0.000 0.537 79 I N 0.210 120.763 120.570 -0.028 0.000 2.353 79 I HA -0.162 4.008 4.170 -0.000 0.000 0.248 79 I C 2.955 179.087 176.117 0.026 0.000 1.119 79 I CA 0.927 62.231 61.300 0.006 0.000 1.417 79 I CB -0.091 37.893 38.000 -0.026 0.000 1.078 79 I HN 0.218 nan 8.210 nan 0.000 0.421 80 Q N -0.122 119.690 119.800 0.019 0.000 2.079 80 Q HA -0.219 4.120 4.340 -0.000 0.000 0.200 80 Q C 2.167 178.182 176.000 0.025 0.000 0.974 80 Q CA 1.685 57.497 55.803 0.015 0.000 0.840 80 Q CB -0.201 28.546 28.738 0.015 0.000 0.898 80 Q HN 0.472 nan 8.270 nan 0.000 0.430 81 F N 1.028 120.915 119.950 -0.105 0.000 2.146 81 F HA -0.128 4.399 4.527 -0.000 0.000 0.298 81 F C 2.084 177.796 175.800 -0.146 0.000 1.096 81 F CA 1.236 59.162 58.000 -0.124 0.000 1.275 81 F CB -0.154 38.741 39.000 -0.176 0.000 1.008 81 F HN -0.009 nan 8.300 nan 0.000 0.480 82 A N -0.084 122.713 122.820 -0.038 0.000 1.898 82 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 82 A C 1.940 179.289 177.584 -0.392 0.000 1.181 82 A CA 1.831 53.691 52.037 -0.295 0.000 0.620 82 A CB -0.985 17.885 19.000 -0.217 0.000 0.819 82 A HN 0.400 nan 8.150 nan 0.000 0.442 83 D N -0.531 119.815 120.400 -0.090 0.000 2.117 83 D HA -0.084 4.556 4.640 -0.000 0.000 0.197 83 D C 2.015 178.304 176.300 -0.017 0.000 0.987 83 D CA 1.821 55.859 54.000 0.064 0.000 0.829 83 D CB -0.514 40.333 40.800 0.077 0.000 0.961 83 D HN 0.388 nan 8.370 nan 0.000 0.460 84 T N 0.799 115.285 114.554 -0.113 0.000 2.777 84 T HA -0.077 4.273 4.350 -0.000 0.000 0.266 84 T C 1.891 176.505 174.700 -0.143 0.000 1.040 84 T CA 0.743 62.776 62.100 -0.112 0.000 1.141 84 T CB 0.132 68.905 68.868 -0.158 0.000 0.868 84 T HN 0.088 nan 8.240 nan 0.000 0.444 85 R N 0.732 121.049 120.500 -0.305 0.000 2.115 85 R HA 0.075 4.414 4.340 -0.000 0.000 0.226 85 R C 2.802 179.079 176.300 -0.038 0.000 1.100 85 R CA 1.141 57.114 56.100 -0.212 0.000 0.980 85 R CB -1.026 29.027 30.300 -0.412 0.000 0.875 85 R HN 0.462 nan 8.270 nan 0.000 0.445 86 G N -0.265 108.481 108.800 -0.089 0.000 2.443 86 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.219 86 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.219 86 G C 1.276 176.267 174.900 0.151 0.000 1.131 86 G CA 0.258 45.408 45.100 0.084 0.000 0.775 86 G HN 0.301 nan 8.290 nan 0.000 0.547 87 Y N 1.548 121.834 120.300 -0.023 0.000 2.269 87 Y HA 0.308 4.858 4.550 -0.000 0.000 0.294 87 Y C 2.810 178.635 175.900 -0.126 0.000 1.120 87 Y CA 0.830 58.902 58.100 -0.047 0.000 1.159 87 Y CB -0.239 38.188 38.460 -0.055 0.000 1.024 87 Y HN 0.197 nan 8.280 nan 0.000 0.532 88 A N -1.148 121.555 122.820 -0.195 0.000 2.015 88 A HA -0.040 4.279 4.320 -0.000 0.000 0.219 88 A C 0.726 177.867 177.584 -0.738 0.000 1.163 88 A CA 1.467 53.200 52.037 -0.506 0.000 0.646 88 A CB -0.617 18.026 19.000 -0.596 0.000 0.806 88 A HN 0.554 nan 8.150 nan 0.000 0.448 89 Y N -1.877 118.358 120.300 -0.108 0.000 2.443 89 Y HA 0.527 5.077 4.550 -0.000 0.000 0.140 89 Y C 0.020 175.879 175.900 -0.069 0.000 1.476 89 Y CA -0.532 57.517 58.100 -0.086 0.000 1.595 89 Y CB 0.044 38.462 38.460 -0.070 0.000 1.111 89 Y HN 0.171 nan 8.280 nan 0.000 0.340 90 D N -1.458 119.051 120.400 0.182 0.000 2.645 90 D HA 0.355 4.995 4.640 -0.000 0.000 0.228 90 D C 0.313 176.704 176.300 0.152 0.000 1.148 90 D CA -0.509 53.555 54.000 0.107 0.000 0.860 90 D CB 1.565 42.407 40.800 0.070 0.000 1.548 90 D HN 0.242 nan 8.370 nan 0.000 0.460 91 R N 0.841 121.456 120.500 0.190 0.000 2.133 91 R HA -0.170 4.170 4.340 -0.000 0.000 0.247 91 R C 1.467 177.949 176.300 0.303 0.000 1.151 91 R CA 1.102 57.405 56.100 0.338 0.000 0.971 91 R CB -0.128 30.326 30.300 0.257 0.000 0.866 91 R HN 0.246 nan 8.270 nan 0.000 0.447 92 R N 0.818 121.406 120.500 0.147 0.000 2.316 92 R HA -0.047 4.293 4.340 -0.000 0.000 0.202 92 R C 0.834 177.196 176.300 0.103 0.000 1.029 92 R CA 0.925 57.072 56.100 0.078 0.000 1.018 92 R CB 0.022 30.280 30.300 -0.070 0.000 0.888 92 R HN 0.236 nan 8.270 nan 0.000 0.471 93 D N -0.948 119.504 120.400 0.088 0.000 2.350 93 D HA 0.017 4.657 4.640 -0.000 0.000 0.213 93 D C -0.381 175.925 176.300 0.010 0.000 1.031 93 D CA 0.270 54.283 54.000 0.021 0.000 0.861 93 D CB 0.573 41.350 40.800 -0.038 0.000 0.926 93 D HN -0.054 nan 8.370 nan 0.000 0.520 94 V N 1.966 121.907 119.914 0.044 0.000 2.461 94 V HA 0.188 4.308 4.120 -0.000 0.000 0.275 94 V C 0.728 176.863 176.094 0.069 0.000 1.047 94 V CA -0.016 62.260 62.300 -0.041 0.000 0.955 94 V CB 1.246 32.874 31.823 -0.325 0.000 0.988 94 V HN 0.137 nan 8.190 nan 0.000 0.471 95 T N 1.449 116.034 114.554 0.052 0.000 2.916 95 T HA 0.555 4.905 4.350 -0.000 0.000 0.292 95 T C 1.207 175.950 174.700 0.071 0.000 1.055 95 T CA 0.007 62.155 62.100 0.082 0.000 1.009 95 T CB 1.879 70.785 68.868 0.064 0.000 1.118 95 T HN 0.618 nan 8.240 nan 0.000 0.497 96 G N 0.545 109.409 108.800 0.106 0.000 2.418 96 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.217 96 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.217 96 G C 1.449 176.312 174.900 -0.062 0.000 1.158 96 G CA 0.534 45.706 45.100 0.119 0.000 0.771 96 G HN 0.811 nan 8.290 nan 0.000 0.545 97 R N 0.171 120.618 120.500 -0.089 0.000 2.105 97 R HA -0.102 4.238 4.340 -0.000 0.000 0.239 97 R C 2.657 178.800 176.300 -0.261 0.000 1.135 97 R CA 1.791 57.695 56.100 -0.327 0.000 0.967 97 R CB -0.268 29.970 30.300 -0.103 0.000 0.861 97 R HN 0.476 nan 8.270 nan 0.000 0.442 98 Q N -0.200 119.532 119.800 -0.113 0.000 2.079 98 Q HA -0.097 4.243 4.340 -0.000 0.000 0.200 98 Q C 2.111 178.000 176.000 -0.186 0.000 0.974 98 Q CA 0.876 56.632 55.803 -0.079 0.000 0.840 98 Q CB 0.047 28.827 28.738 0.071 0.000 0.898 98 Q HN 0.241 nan 8.270 nan 0.000 0.430 99 L N 0.272 121.407 121.223 -0.146 0.000 2.083 99 L HA -0.140 4.200 4.340 -0.000 0.000 0.209 99 L C 2.309 179.015 176.870 -0.273 0.000 1.083 99 L CA 1.745 56.421 54.840 -0.274 0.000 0.752 99 L CB -1.517 40.507 42.059 -0.059 0.000 0.899 99 L HN 0.216 nan 8.230 nan 0.000 0.433 100 A N -0.109 122.604 122.820 -0.179 0.000 1.877 100 A HA -0.241 4.079 4.320 -0.000 0.000 0.216 100 A C 2.154 179.647 177.584 -0.152 0.000 1.186 100 A CA 1.754 53.715 52.037 -0.127 0.000 0.620 100 A CB -0.699 18.019 19.000 -0.470 0.000 0.822 100 A HN 0.443 nan 8.150 nan 0.000 0.443 101 N N 0.353 118.909 118.700 -0.240 0.000 2.137 101 N HA -0.144 4.596 4.740 -0.000 0.000 0.190 101 N C 1.658 177.040 175.510 -0.213 0.000 1.017 101 N CA 1.825 54.759 53.050 -0.193 0.000 0.859 101 N CB -0.325 38.053 38.487 -0.181 0.000 1.002 101 N HN 0.231 nan 8.380 nan 0.000 0.428 102 V N 0.256 119.953 119.914 -0.361 0.000 2.323 102 V HA -0.192 3.928 4.120 -0.000 0.000 0.244 102 V C 1.867 177.780 176.094 -0.302 0.000 1.041 102 V CA 1.273 63.283 62.300 -0.482 0.000 1.025 102 V CB -0.843 30.371 31.823 -1.014 0.000 0.656 102 V HN 0.202 nan 8.190 nan 0.000 0.451 103 Y N 0.962 121.145 120.300 -0.195 0.000 2.165 103 Y HA -0.194 4.356 4.550 -0.000 0.000 0.286 103 Y C 2.563 178.415 175.900 -0.080 0.000 1.155 103 Y CA 1.006 59.049 58.100 -0.096 0.000 1.164 103 Y CB -1.262 37.182 38.460 -0.027 0.000 0.978 103 Y HN 0.185 nan 8.280 nan 0.000 0.513 104 A N -0.251 122.607 122.820 0.063 0.000 1.873 104 A HA -0.334 3.986 4.320 -0.000 0.000 0.218 104 A C 2.169 179.739 177.584 -0.025 0.000 1.193 104 A CA 2.190 54.226 52.037 -0.002 0.000 0.629 104 A CB -0.960 18.016 19.000 -0.040 0.000 0.826 104 A HN 0.437 nan 8.150 nan 0.000 0.447 105 Q N -0.848 118.920 119.800 -0.053 0.000 2.096 105 Q HA -0.129 4.211 4.340 -0.000 0.000 0.204 105 Q C 2.212 178.190 176.000 -0.037 0.000 0.982 105 Q CA 2.454 58.224 55.803 -0.055 0.000 0.850 105 Q CB -0.440 28.249 28.738 -0.082 0.000 0.901 105 Q HN 0.750 nan 8.270 nan 0.000 0.422 106 T N 0.114 114.650 114.554 -0.029 0.000 2.732 106 T HA -0.073 4.277 4.350 -0.000 0.000 0.261 106 T C 1.745 176.437 174.700 -0.013 0.000 1.040 106 T CA 1.042 63.130 62.100 -0.019 0.000 1.145 106 T CB -0.301 68.575 68.868 0.014 0.000 0.866 106 T HN 0.172 nan 8.240 nan 0.000 0.427 107 L N 0.943 122.181 121.223 0.026 0.000 2.046 107 L HA -0.022 4.318 4.340 -0.000 0.000 0.208 107 L C 3.046 179.949 176.870 0.054 0.000 1.077 107 L CA 1.355 56.218 54.840 0.038 0.000 0.747 107 L CB -1.078 41.026 42.059 0.075 0.000 0.896 107 L HN 0.395 nan 8.230 nan 0.000 0.432 108 G N -0.855 107.953 108.800 0.014 0.000 2.469 108 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.219 108 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.219 108 G C 1.574 176.514 174.900 0.066 0.000 1.150 108 G CA 1.525 46.630 45.100 0.009 0.000 0.763 108 G HN 0.308 nan 8.290 nan 0.000 0.561 109 T N 1.029 115.603 114.554 0.033 0.000 2.812 109 T HA 0.059 4.409 4.350 -0.000 0.000 0.264 109 T C 2.411 177.134 174.700 0.038 0.000 1.042 109 T CA 0.674 62.794 62.100 0.033 0.000 1.140 109 T CB -0.096 68.771 68.868 -0.001 0.000 0.870 109 T HN 0.253 nan 8.240 nan 0.000 0.445 110 I N 0.393 120.960 120.570 -0.004 0.000 2.264 110 I HA -0.154 4.016 4.170 -0.000 0.000 0.248 110 I C 2.094 178.243 176.117 0.054 0.000 1.111 110 I CA 1.389 62.654 61.300 -0.059 0.000 1.382 110 I CB -0.384 37.452 38.000 -0.275 0.000 1.060 110 I HN 0.165 nan 8.210 nan 0.000 0.418 111 F N 1.581 121.531 119.950 -0.001 0.000 2.102 111 F HA -0.251 4.276 4.527 -0.000 0.000 0.298 111 F C 2.609 178.437 175.800 0.045 0.000 1.105 111 F CA 2.054 60.090 58.000 0.060 0.000 1.239 111 F CB -0.310 38.744 39.000 0.090 0.000 0.991 111 F HN -0.063 nan 8.300 nan 0.000 0.474 112 T N -0.104 114.608 114.554 0.264 0.000 2.777 112 T HA -0.189 4.160 4.350 -0.000 0.000 0.266 112 T C 1.576 176.314 174.700 0.065 0.000 1.040 112 T CA 1.728 63.925 62.100 0.161 0.000 1.141 112 T CB -0.308 68.643 68.868 0.139 0.000 0.868 112 T HN 0.603 nan 8.240 nan 0.000 0.444 113 E N -0.081 120.143 120.200 0.040 0.000 2.490 113 E HA 0.180 4.530 4.350 -0.000 0.000 0.209 113 E C 0.734 177.335 176.600 0.002 0.000 0.971 113 E CA -0.236 56.176 56.400 0.019 0.000 0.988 113 E CB 0.161 29.874 29.700 0.021 0.000 1.029 113 E HN 0.338 nan 8.360 nan 0.000 0.496 114 Q N 0.533 120.328 119.800 -0.009 0.000 2.417 114 Q HA 0.267 4.606 4.340 -0.000 0.000 0.241 114 Q C 0.937 176.929 176.000 -0.013 0.000 1.008 114 Q CA 0.358 56.157 55.803 -0.007 0.000 0.901 114 Q CB 1.388 30.123 28.738 -0.005 0.000 1.259 114 Q HN 0.290 nan 8.270 nan 0.000 0.489 115 A N 2.867 125.688 122.820 0.002 0.000 1.902 115 A HA -0.157 4.162 4.320 -0.000 0.000 0.217 115 A C 0.610 178.181 177.584 -0.022 0.000 1.181 115 A CA 1.754 53.787 52.037 -0.007 0.000 0.623 115 A CB -0.050 18.952 19.000 0.004 0.000 0.818 115 A HN 0.645 nan 8.150 nan 0.000 0.443 116 K N -0.136 120.265 120.400 0.001 0.000 2.427 116 K HA 0.538 4.858 4.320 -0.000 0.000 0.252 116 K C -3.377 173.241 176.600 0.029 0.000 0.931 116 K CA -2.183 54.096 56.287 -0.012 0.000 0.793 116 K CB 2.556 35.057 32.500 0.003 0.000 1.211 116 K HN -0.054 nan 8.250 nan 0.000 0.426 117 P HA -0.001 nan 4.420 nan 0.000 0.272 117 P C -0.973 176.469 177.300 0.237 0.000 1.223 117 P CA -0.186 62.932 63.100 0.029 0.000 0.784 117 P CB 0.252 31.837 31.700 -0.192 0.000 0.923 118 Y N 0.746 121.107 120.300 0.101 0.000 2.442 118 Y HA 0.055 4.604 4.550 -0.000 0.000 0.330 118 Y C 1.298 177.260 175.900 0.103 0.000 1.129 118 Y CA -0.129 58.032 58.100 0.101 0.000 1.365 118 Y CB 0.010 38.550 38.460 0.134 0.000 1.233 118 Y HN 0.390 nan 8.280 nan 0.000 0.529 119 E N 3.356 123.622 120.200 0.110 0.000 1.979 119 E HA 0.345 4.695 4.350 -0.000 0.000 0.285 119 E C -0.788 175.885 176.600 0.122 0.000 1.188 119 E CA -0.319 56.116 56.400 0.058 0.000 1.214 119 E CB -0.009 29.690 29.700 -0.002 0.000 1.210 119 E HN 0.387 nan 8.360 nan 0.000 0.477 120 V N -1.472 118.567 119.914 0.209 0.000 3.147 120 V HA 0.594 4.713 4.120 -0.000 0.000 0.306 120 V C -0.986 175.219 176.094 0.186 0.000 1.209 120 V CA -1.067 61.358 62.300 0.207 0.000 1.023 120 V CB 2.438 34.416 31.823 0.259 0.000 1.059 120 V HN 0.287 nan 8.190 nan 0.000 0.435 121 E N 1.644 121.892 120.200 0.080 0.000 2.275 121 E HA 0.758 5.108 4.350 -0.000 0.000 0.270 121 E C -1.699 174.838 176.600 -0.106 0.000 0.882 121 E CA -0.754 55.665 56.400 0.032 0.000 0.758 121 E CB 2.067 31.795 29.700 0.047 0.000 1.195 121 E HN 0.893 nan 8.360 nan 0.000 0.419 122 L N 1.193 122.334 121.223 -0.137 0.000 2.359 122 L HA 0.788 5.128 4.340 -0.000 0.000 0.256 122 L C -1.101 175.654 176.870 -0.191 0.000 1.026 122 L CA -1.048 53.620 54.840 -0.287 0.000 0.828 122 L CB 1.528 43.310 42.059 -0.463 0.000 1.406 122 L HN 0.549 nan 8.230 nan 0.000 0.413 123 C N 1.186 120.337 119.300 -0.249 0.000 2.408 123 C HA 0.895 5.355 4.460 -0.000 0.000 0.321 123 C C -0.544 174.472 174.990 0.043 0.000 1.245 123 C CA -0.339 58.652 59.018 -0.045 0.000 1.523 123 C CB 1.129 28.890 27.740 0.035 0.000 2.178 123 C HN 0.665 nan 8.230 nan 0.000 0.488 124 V N 5.758 125.801 119.914 0.214 0.000 2.409 124 V HA 0.791 4.911 4.120 -0.000 0.000 0.291 124 V C 0.430 176.747 176.094 0.373 0.000 1.020 124 V CA -0.053 62.445 62.300 0.329 0.000 0.848 124 V CB 1.309 33.340 31.823 0.348 0.000 0.990 124 V HN 1.147 nan 8.190 nan 0.000 0.430 125 A N 4.226 127.282 122.820 0.393 0.000 2.365 125 A HA 0.884 5.204 4.320 -0.000 0.000 0.318 125 A C -0.648 177.109 177.584 0.288 0.000 1.091 125 A CA -0.612 51.620 52.037 0.325 0.000 0.763 125 A CB 1.587 20.794 19.000 0.346 0.000 1.248 125 A HN 0.804 nan 8.150 nan 0.000 0.442 126 E N 1.333 121.647 120.200 0.191 0.000 2.263 126 E HA 0.534 4.884 4.350 -0.000 0.000 0.268 126 E C -0.898 175.738 176.600 0.059 0.000 0.884 126 E CA -0.663 55.822 56.400 0.142 0.000 0.766 126 E CB 1.818 31.608 29.700 0.151 0.000 1.196 126 E HN 0.764 nan 8.360 nan 0.000 0.416 127 V N 0.976 120.911 119.914 0.035 0.000 3.211 127 V HA 0.907 5.027 4.120 -0.000 0.000 0.319 127 V C 0.382 176.438 176.094 -0.062 0.000 1.096 127 V CA -0.512 61.777 62.300 -0.018 0.000 1.029 127 V CB 1.212 33.025 31.823 -0.017 0.000 1.137 127 V HN 0.769 nan 8.190 nan 0.000 0.453 128 A N 0.389 123.173 122.820 -0.060 0.000 2.327 128 A HA 0.441 4.760 4.320 -0.000 0.000 0.255 128 A C 0.307 177.847 177.584 -0.072 0.000 1.099 128 A CA -0.411 51.589 52.037 -0.062 0.000 0.801 128 A CB -0.284 18.706 19.000 -0.016 0.000 1.062 128 A HN 1.003 nan 8.150 nan 0.000 0.496 129 H N -0.774 118.336 119.070 0.066 0.000 2.615 129 H HA 0.079 4.635 4.556 -0.000 0.000 0.363 129 H C -0.550 174.841 175.328 0.104 0.000 1.148 129 H CA 0.413 56.521 56.048 0.100 0.000 1.401 129 H CB 0.379 30.199 29.762 0.097 0.000 1.461 129 H HN 0.636 nan 8.280 nan 0.000 0.588 130 Y N 1.008 121.405 120.300 0.162 0.000 2.916 130 Y HA -0.063 4.487 4.550 -0.000 0.000 0.344 130 Y C 1.416 177.363 175.900 0.079 0.000 1.282 130 Y CA 1.770 59.925 58.100 0.093 0.000 1.604 130 Y CB -0.316 38.191 38.460 0.079 0.000 1.207 130 Y HN 0.971 nan 8.280 nan 0.000 0.561 131 G N 3.527 112.061 108.800 -0.443 0.000 2.284 131 G HA2 -0.258 3.701 3.960 -0.000 0.000 0.230 131 G HA3 -0.258 3.701 3.960 -0.000 0.000 0.230 131 G C 0.311 175.147 174.900 -0.106 0.000 1.021 131 G CA 0.205 45.132 45.100 -0.289 0.000 0.619 131 G HN 0.614 nan 8.290 nan 0.000 0.510 132 E N 0.704 120.891 120.200 -0.022 0.000 2.376 132 E HA 0.513 4.863 4.350 -0.000 0.000 0.254 132 E C 0.142 176.729 176.600 -0.022 0.000 1.213 132 E CA 0.405 56.810 56.400 0.008 0.000 0.945 132 E CB 0.481 30.223 29.700 0.070 0.000 1.057 132 E HN 0.471 nan 8.360 nan 0.000 0.479 133 T N -0.820 113.727 114.554 -0.011 0.000 3.009 133 T HA 0.443 4.793 4.350 -0.000 0.000 0.346 133 T C -0.628 174.066 174.700 -0.011 0.000 1.092 133 T CA -0.977 61.109 62.100 -0.022 0.000 1.080 133 T CB 0.553 69.406 68.868 -0.025 0.000 1.037 133 T HN 0.379 nan 8.240 nan 0.000 0.487 134 K N 2.570 122.961 120.400 -0.015 0.000 2.468 134 K HA 0.481 4.801 4.320 -0.000 0.000 0.252 134 K C -0.492 176.091 176.600 -0.029 0.000 0.932 134 K CA -0.928 55.353 56.287 -0.011 0.000 0.794 134 K CB 1.838 34.342 32.500 0.006 0.000 1.241 134 K HN 0.520 nan 8.250 nan 0.000 0.428 135 R N 3.567 124.047 120.500 -0.033 0.000 2.449 135 R HA 0.132 4.472 4.340 -0.000 0.000 0.296 135 R C -2.212 174.050 176.300 -0.064 0.000 1.047 135 R CA -1.473 54.596 56.100 -0.051 0.000 1.018 135 R CB -0.191 30.072 30.300 -0.061 0.000 0.962 135 R HN 0.411 nan 8.270 nan 0.000 0.428 136 P HA -0.095 nan 4.420 nan 0.000 0.270 136 P C -0.731 176.505 177.300 -0.106 0.000 1.221 136 P CA 0.387 63.440 63.100 -0.078 0.000 0.788 136 P CB 0.551 32.195 31.700 -0.093 0.000 0.904 137 E N 0.610 120.757 120.200 -0.089 0.000 2.248 137 E HA 0.551 4.901 4.350 -0.000 0.000 0.267 137 E C -0.977 175.496 176.600 -0.211 0.000 0.877 137 E CA -0.613 55.677 56.400 -0.183 0.000 0.759 137 E CB 1.322 30.971 29.700 -0.086 0.000 1.182 137 E HN 0.254 nan 8.360 nan 0.000 0.418 138 L N 2.734 123.709 121.223 -0.414 0.000 2.408 138 L HA 0.558 4.898 4.340 -0.000 0.000 0.268 138 L C -1.341 175.233 176.870 -0.493 0.000 0.986 138 L CA -0.855 53.815 54.840 -0.283 0.000 0.820 138 L CB 1.128 43.061 42.059 -0.209 0.000 1.303 138 L HN 0.517 nan 8.230 nan 0.000 0.411 139 Y N 1.126 121.427 120.300 0.002 0.000 2.477 139 Y HA 0.628 5.178 4.550 -0.000 0.000 0.347 139 Y C -0.335 175.560 175.900 -0.009 0.000 0.981 139 Y CA -0.736 57.361 58.100 -0.005 0.000 1.033 139 Y CB 2.351 40.825 38.460 0.025 0.000 1.245 139 Y HN 0.449 nan 8.280 nan 0.000 0.455 140 R N 2.700 123.272 120.500 0.121 0.000 2.599 140 R HA 0.788 5.128 4.340 -0.000 0.000 0.295 140 R C -2.080 174.246 176.300 0.043 0.000 0.963 140 R CA -0.712 55.416 56.100 0.046 0.000 0.883 140 R CB 0.935 31.234 30.300 -0.002 0.000 1.171 140 R HN 0.705 nan 8.270 nan 0.000 0.450 141 I N 3.291 123.867 120.570 0.011 0.000 2.447 141 I HA 0.216 4.386 4.170 -0.000 0.000 0.287 141 I C 0.453 176.550 176.117 -0.033 0.000 1.023 141 I CA -0.429 60.867 61.300 -0.007 0.000 1.083 141 I CB 2.035 40.046 38.000 0.018 0.000 1.245 141 I HN 0.693 nan 8.210 nan 0.000 0.434 142 T N 1.766 116.270 114.554 -0.083 0.000 2.816 142 T HA 0.246 4.596 4.350 -0.000 0.000 0.282 142 T C 1.302 175.924 174.700 -0.129 0.000 0.993 142 T CA -0.150 61.868 62.100 -0.137 0.000 0.994 142 T CB 0.539 69.213 68.868 -0.323 0.000 1.025 142 T HN 0.589 nan 8.240 nan 0.000 0.529 143 Y N -0.377 119.951 120.300 0.047 0.000 2.274 143 Y HA -0.018 4.532 4.550 -0.000 0.000 0.290 143 Y C 2.078 177.999 175.900 0.036 0.000 1.145 143 Y CA 1.385 59.561 58.100 0.127 0.000 1.203 143 Y CB -1.044 37.550 38.460 0.224 0.000 0.984 143 Y HN 0.689 nan 8.280 nan 0.000 0.533 144 D N 0.488 120.340 120.400 -0.913 0.000 2.218 144 D HA -0.050 4.590 4.640 -0.000 0.000 0.204 144 D C 2.046 178.051 176.300 -0.491 0.000 0.976 144 D CA 2.225 55.655 54.000 -0.949 0.000 0.853 144 D CB -0.518 39.706 40.800 -0.961 0.000 0.939 144 D HN 0.640 nan 8.370 nan 0.000 0.481 145 G N -1.176 107.447 108.800 -0.296 0.000 2.179 145 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.220 145 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.220 145 G C 0.293 175.104 174.900 -0.149 0.000 0.990 145 G CA 0.278 45.284 45.100 -0.156 0.000 0.646 145 G HN 0.356 nan 8.290 nan 0.000 0.517 146 S N 0.175 115.753 115.700 -0.203 0.000 2.562 146 S HA 0.567 5.037 4.470 -0.000 0.000 0.281 146 S C 0.236 174.781 174.600 -0.091 0.000 1.333 146 S CA 0.172 58.283 58.200 -0.149 0.000 1.052 146 S CB 1.725 64.818 63.200 -0.178 0.000 0.884 146 S HN 0.735 nan 8.310 nan 0.000 0.506 147 I N 1.953 122.493 120.570 -0.050 0.000 2.465 147 I HA 0.700 4.870 4.170 -0.000 0.000 0.291 147 I C -0.660 175.473 176.117 0.027 0.000 1.014 147 I CA -0.774 60.527 61.300 0.001 0.000 1.093 147 I CB 1.262 39.269 38.000 0.011 0.000 1.267 147 I HN 0.679 nan 8.210 nan 0.000 0.431 148 A N 5.181 128.033 122.820 0.054 0.000 2.355 148 A HA 0.450 4.770 4.320 -0.000 0.000 0.317 148 A C -1.242 176.362 177.584 0.032 0.000 1.094 148 A CA -0.580 51.472 52.037 0.024 0.000 0.764 148 A CB 1.293 20.276 19.000 -0.027 0.000 1.230 148 A HN 0.688 nan 8.150 nan 0.000 0.448 149 D N 2.061 122.441 120.400 -0.033 0.000 2.441 149 D HA 0.254 4.894 4.640 -0.000 0.000 0.221 149 D C -0.529 175.623 176.300 -0.246 0.000 1.156 149 D CA 0.083 53.971 54.000 -0.186 0.000 0.896 149 D CB 0.516 41.255 40.800 -0.102 0.000 1.028 149 D HN 0.342 nan 8.370 nan 0.000 0.509 150 E N 3.677 123.690 120.200 -0.312 0.000 2.200 150 E HA 0.210 4.560 4.350 -0.000 0.000 0.283 150 E C -1.595 174.773 176.600 -0.386 0.000 1.015 150 E CA -2.022 54.185 56.400 -0.321 0.000 0.819 150 E CB 1.473 30.987 29.700 -0.311 0.000 1.081 150 E HN 0.294 nan 8.360 nan 0.000 0.397 151 P HA -0.036 nan 4.420 nan 0.000 0.217 151 P C 0.400 177.207 177.300 -0.821 0.000 1.151 151 P CA 1.337 64.091 63.100 -0.577 0.000 0.828 151 P CB 0.347 31.724 31.700 -0.538 0.000 0.788 152 H N -3.528 115.294 119.070 -0.414 0.000 2.735 152 H HA 0.324 4.880 4.556 -0.000 0.000 0.250 152 H C 0.296 175.339 175.328 -0.475 0.000 0.948 152 H CA -0.022 55.749 56.048 -0.462 0.000 1.137 152 H CB 0.413 29.851 29.762 -0.541 0.000 1.440 152 H HN 0.091 nan 8.280 nan 0.000 0.444 153 F N -1.883 117.901 119.950 -0.276 0.000 2.773 153 F HA 0.675 5.202 4.527 -0.000 0.000 0.314 153 F C -1.882 173.828 175.800 -0.149 0.000 1.160 153 F CA -1.502 56.352 58.000 -0.242 0.000 0.920 153 F CB 1.087 39.912 39.000 -0.291 0.000 1.323 153 F HN -0.280 nan 8.300 nan 0.000 0.457 154 V N 1.505 121.487 119.914 0.113 0.000 2.971 154 V HA 0.779 4.899 4.120 -0.000 0.000 0.309 154 V C -1.267 174.913 176.094 0.143 0.000 1.130 154 V CA -0.826 61.512 62.300 0.062 0.000 0.964 154 V CB 2.218 34.037 31.823 -0.005 0.000 1.029 154 V HN 0.827 nan 8.190 nan 0.000 0.427 155 V N 5.103 125.089 119.914 0.120 0.000 2.638 155 V HA 0.693 4.813 4.120 -0.000 0.000 0.306 155 V C -0.509 175.615 176.094 0.051 0.000 1.052 155 V CA -0.379 61.976 62.300 0.092 0.000 0.885 155 V CB 1.804 33.692 31.823 0.108 0.000 0.999 155 V HN 0.919 nan 8.190 nan 0.000 0.424 156 M N 2.701 122.318 119.600 0.030 0.000 2.520 156 M HA 0.868 5.348 4.480 -0.000 0.000 0.283 156 M C -0.010 176.296 176.300 0.011 0.000 1.237 156 M CA -0.359 54.949 55.300 0.014 0.000 0.885 156 M CB 2.550 35.139 32.600 -0.019 0.000 1.727 156 M HN 0.991 nan 8.290 nan 0.000 0.468 157 G N 0.453 109.267 108.800 0.022 0.000 2.712 157 G HA2 0.411 4.371 3.960 -0.000 0.000 0.686 157 G HA3 0.411 4.371 3.960 -0.000 0.000 0.686 157 G C 0.036 174.956 174.900 0.033 0.000 1.181 157 G CA -0.161 44.955 45.100 0.027 0.000 0.762 157 G HN 1.717 nan 8.290 nan 0.000 0.641 158 G N 0.333 109.154 108.800 0.036 0.000 2.594 158 G HA2 0.231 4.191 3.960 -0.000 0.000 0.297 158 G HA3 0.231 4.191 3.960 -0.000 0.000 0.297 158 G C 0.807 175.726 174.900 0.031 0.000 1.273 158 G CA 1.501 46.620 45.100 0.032 0.000 0.974 158 G HN 2.744 nan 8.290 nan 0.000 0.552 159 T N -2.072 112.498 114.554 0.026 0.000 2.738 159 T HA 0.573 4.922 4.350 -0.000 0.000 0.298 159 T C 1.380 176.095 174.700 0.025 0.000 0.962 159 T CA 0.734 62.849 62.100 0.025 0.000 0.972 159 T CB 1.243 70.123 68.868 0.020 0.000 0.928 159 T HN 1.466 nan 8.240 nan 0.000 0.474 160 T N 0.762 115.334 114.554 0.031 0.000 2.939 160 T HA 0.013 4.363 4.350 -0.000 0.000 0.254 160 T C 1.514 176.234 174.700 0.032 0.000 1.041 160 T CA 0.260 62.380 62.100 0.034 0.000 1.142 160 T CB -0.355 68.540 68.868 0.045 0.000 0.874 160 T HN 0.466 nan 8.240 nan 0.000 0.452 161 E N 2.824 123.043 120.200 0.033 0.000 2.113 161 E HA -0.125 4.225 4.350 -0.000 0.000 0.210 161 E C -0.315 176.298 176.600 0.021 0.000 1.040 161 E CA 2.278 58.697 56.400 0.031 0.000 0.847 161 E CB -1.712 28.004 29.700 0.027 0.000 0.755 161 E HN 0.496 nan 8.360 nan 0.000 0.459 162 P HA -0.160 nan 4.420 nan 0.000 0.213 162 P C 1.611 178.906 177.300 -0.009 0.000 1.170 162 P CA 1.531 64.633 63.100 0.002 0.000 0.898 162 P CB -0.154 31.547 31.700 0.002 0.000 0.787 163 I N -0.026 120.539 120.570 -0.009 0.000 2.163 163 I HA -0.264 3.906 4.170 -0.000 0.000 0.243 163 I C 2.699 178.786 176.117 -0.049 0.000 1.085 163 I CA 1.748 63.031 61.300 -0.028 0.000 1.347 163 I CB -1.295 36.698 38.000 -0.011 0.000 1.044 163 I HN -0.079 nan 8.210 nan 0.000 0.408 164 A N 1.551 124.371 122.820 0.001 0.000 1.865 164 A HA -0.223 4.096 4.320 -0.000 0.000 0.217 164 A C 2.165 179.752 177.584 0.005 0.000 1.191 164 A CA 2.130 54.194 52.037 0.046 0.000 0.623 164 A CB -0.783 18.283 19.000 0.110 0.000 0.826 164 A HN 0.457 nan 8.150 nan 0.000 0.444 165 N N 0.370 119.076 118.700 0.010 0.000 2.058 165 N HA -0.129 4.611 4.740 -0.000 0.000 0.191 165 N C 2.027 177.514 175.510 -0.038 0.000 1.037 165 N CA 1.667 54.720 53.050 0.005 0.000 0.848 165 N CB -0.746 37.747 38.487 0.011 0.000 1.021 165 N HN 0.455 nan 8.380 nan 0.000 0.422 166 A N 1.496 124.284 122.820 -0.054 0.000 1.917 166 A HA -0.153 4.167 4.320 -0.000 0.000 0.219 166 A C 2.253 179.771 177.584 -0.110 0.000 1.182 166 A CA 1.216 53.214 52.037 -0.065 0.000 0.633 166 A CB -0.802 18.162 19.000 -0.059 0.000 0.819 166 A HN 0.217 nan 8.150 nan 0.000 0.448 167 L N -0.233 120.872 121.223 -0.195 0.000 2.083 167 L HA -0.121 4.219 4.340 -0.000 0.000 0.209 167 L C 2.301 178.949 176.870 -0.369 0.000 1.083 167 L CA 2.511 57.133 54.840 -0.364 0.000 0.752 167 L CB -0.637 41.026 42.059 -0.661 0.000 0.899 167 L HN 0.505 nan 8.230 nan 0.000 0.433 168 K N -0.783 119.475 120.400 -0.237 0.000 2.026 168 K HA -0.262 4.058 4.320 -0.000 0.000 0.208 168 K C 2.113 178.730 176.600 0.028 0.000 1.048 168 K CA 1.759 58.051 56.287 0.008 0.000 0.929 168 K CB -0.055 32.521 32.500 0.127 0.000 0.713 168 K HN 0.273 nan 8.250 nan 0.000 0.439 169 E N 0.385 120.579 120.200 -0.010 0.000 2.072 169 E HA -0.133 4.216 4.350 -0.000 0.000 0.191 169 E C 1.813 178.401 176.600 -0.021 0.000 0.985 169 E CA 1.866 58.261 56.400 -0.008 0.000 0.801 169 E CB -0.088 29.602 29.700 -0.016 0.000 0.750 169 E HN 0.397 nan 8.360 nan 0.000 0.452 170 S N -0.778 114.896 115.700 -0.043 0.000 2.383 170 S HA -0.186 4.284 4.470 -0.000 0.000 0.227 170 S C 1.014 175.598 174.600 -0.026 0.000 1.026 170 S CA 0.456 58.627 58.200 -0.047 0.000 0.981 170 S CB -0.773 62.386 63.200 -0.067 0.000 0.818 170 S HN 0.385 nan 8.310 nan 0.000 0.472 171 Y N 3.178 123.391 120.300 -0.144 0.000 2.610 171 Y HA 0.400 4.949 4.550 -0.000 0.000 0.332 171 Y C 0.029 175.902 175.900 -0.045 0.000 1.201 171 Y CA -0.480 57.565 58.100 -0.092 0.000 1.465 171 Y CB 0.059 38.473 38.460 -0.076 0.000 1.283 171 Y HN 0.403 nan 8.280 nan 0.000 0.563 172 A N 6.090 128.382 122.820 -0.881 0.000 2.374 172 A HA 0.396 4.716 4.320 -0.000 0.000 0.305 172 A C -0.808 176.199 177.584 -0.962 0.000 1.053 172 A CA -0.923 50.685 52.037 -0.714 0.000 0.726 172 A CB 0.856 19.659 19.000 -0.328 0.000 1.229 172 A HN 0.827 nan 8.150 nan 0.000 0.431 173 E N 1.791 121.626 120.200 -0.608 0.000 2.398 173 E HA 0.202 4.552 4.350 -0.000 0.000 0.263 173 E C -0.143 176.394 176.600 -0.105 0.000 1.046 173 E CA 0.097 56.350 56.400 -0.245 0.000 0.908 173 E CB 0.164 29.859 29.700 -0.009 0.000 0.963 173 E HN 0.604 nan 8.360 nan 0.000 0.431 174 N N 0.642 119.352 118.700 0.016 0.000 2.747 174 N HA -0.214 4.526 4.740 -0.000 0.000 0.249 174 N C -1.137 174.398 175.510 0.041 0.000 1.107 174 N CA 0.940 54.015 53.050 0.043 0.000 0.707 174 N CB -1.792 36.706 38.487 0.017 0.000 1.054 174 N HN 0.507 nan 8.380 nan 0.000 0.555 175 A N 0.065 122.908 122.820 0.038 0.000 2.386 175 A HA 0.537 4.856 4.320 -0.000 0.000 0.248 175 A C 1.041 178.665 177.584 0.067 0.000 1.082 175 A CA 0.294 52.338 52.037 0.011 0.000 0.789 175 A CB 0.389 19.363 19.000 -0.043 0.000 1.025 175 A HN 0.583 nan 8.150 nan 0.000 0.490 176 S N 1.191 116.893 115.700 0.002 0.000 2.584 176 S HA 0.168 4.638 4.470 -0.000 0.000 0.270 176 S C 1.077 175.593 174.600 -0.139 0.000 1.346 176 S CA 0.111 58.304 58.200 -0.012 0.000 1.018 176 S CB 0.420 63.604 63.200 -0.027 0.000 0.899 176 S HN 1.376 nan 8.310 nan 0.000 0.542 177 L N 2.367 123.464 121.223 -0.209 0.000 2.017 177 L HA -0.022 4.318 4.340 -0.000 0.000 0.208 177 L C 2.390 179.096 176.870 -0.272 0.000 1.073 177 L CA 2.511 57.077 54.840 -0.455 0.000 0.745 177 L CB -1.891 39.976 42.059 -0.321 0.000 0.894 177 L HN 0.956 nan 8.230 nan 0.000 0.432 178 T N -0.117 114.347 114.554 -0.149 0.000 2.746 178 T HA -0.150 4.200 4.350 -0.000 0.000 0.267 178 T C 1.439 176.081 174.700 -0.097 0.000 1.039 178 T CA 1.496 63.534 62.100 -0.104 0.000 1.142 178 T CB -0.512 68.317 68.868 -0.065 0.000 0.866 178 T HN 0.441 nan 8.240 nan 0.000 0.444 179 D N 1.877 122.223 120.400 -0.090 0.000 2.117 179 D HA -0.013 4.627 4.640 -0.000 0.000 0.197 179 D C 2.377 178.628 176.300 -0.082 0.000 0.987 179 D CA 1.223 55.178 54.000 -0.075 0.000 0.829 179 D CB -0.691 40.070 40.800 -0.065 0.000 0.961 179 D HN 0.446 nan 8.370 nan 0.000 0.460 180 A N 0.979 123.731 122.820 -0.114 0.000 1.902 180 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 180 A C 2.141 179.670 177.584 -0.092 0.000 1.181 180 A CA 1.171 53.150 52.037 -0.096 0.000 0.623 180 A CB -0.743 18.157 19.000 -0.167 0.000 0.818 180 A HN 0.245 nan 8.150 nan 0.000 0.443 181 L N 0.139 121.287 121.223 -0.125 0.000 2.017 181 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 181 L C 2.406 179.240 176.870 -0.059 0.000 1.073 181 L CA 2.563 57.349 54.840 -0.090 0.000 0.745 181 L CB -0.750 41.252 42.059 -0.095 0.000 0.894 181 L HN 0.489 nan 8.230 nan 0.000 0.432 182 R N -0.084 120.380 120.500 -0.059 0.000 2.081 182 R HA -0.153 4.187 4.340 -0.000 0.000 0.235 182 R C 2.262 178.536 176.300 -0.042 0.000 1.131 182 R CA 2.165 58.238 56.100 -0.045 0.000 0.960 182 R CB -0.454 29.820 30.300 -0.044 0.000 0.856 182 R HN 0.578 nan 8.270 nan 0.000 0.436 183 I N 0.775 121.318 120.570 -0.045 0.000 2.226 183 I HA -0.196 3.973 4.170 -0.000 0.000 0.245 183 I C 2.671 178.760 176.117 -0.047 0.000 1.100 183 I CA 1.309 62.583 61.300 -0.043 0.000 1.374 183 I CB -0.641 37.339 38.000 -0.033 0.000 1.057 183 I HN 0.216 nan 8.210 nan 0.000 0.413 184 A N 1.057 123.852 122.820 -0.041 0.000 1.902 184 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 184 A C 2.484 180.046 177.584 -0.037 0.000 1.181 184 A CA 1.819 53.830 52.037 -0.042 0.000 0.623 184 A CB -0.978 18.005 19.000 -0.029 0.000 0.818 184 A HN 0.252 nan 8.150 nan 0.000 0.443 185 V N -0.108 119.787 119.914 -0.031 0.000 2.343 185 V HA -0.246 3.874 4.120 -0.000 0.000 0.247 185 V C 3.046 179.125 176.094 -0.026 0.000 1.051 185 V CA 1.909 64.195 62.300 -0.023 0.000 1.036 185 V CB -1.296 30.514 31.823 -0.021 0.000 0.654 185 V HN 0.615 nan 8.190 nan 0.000 0.451 186 A N 0.086 122.886 122.820 -0.033 0.000 1.902 186 A HA -0.127 4.192 4.320 -0.000 0.000 0.217 186 A C 2.433 179.993 177.584 -0.039 0.000 1.181 186 A CA 2.157 54.173 52.037 -0.034 0.000 0.623 186 A CB -0.794 18.184 19.000 -0.037 0.000 0.818 186 A HN 0.572 nan 8.150 nan 0.000 0.443 187 A N -0.413 122.375 122.820 -0.054 0.000 1.902 187 A HA -0.052 4.268 4.320 -0.000 0.000 0.217 187 A C 2.228 179.785 177.584 -0.046 0.000 1.181 187 A CA 1.499 53.495 52.037 -0.068 0.000 0.623 187 A CB -0.615 18.317 19.000 -0.115 0.000 0.818 187 A HN 0.637 nan 8.150 nan 0.000 0.443 188 L N -0.758 120.445 121.223 -0.034 0.000 2.056 188 L HA -0.109 4.230 4.340 -0.000 0.000 0.207 188 L C 2.555 179.418 176.870 -0.011 0.000 1.078 188 L CA 1.813 56.643 54.840 -0.016 0.000 0.749 188 L CB -0.227 41.828 42.059 -0.006 0.000 0.901 188 L HN 0.457 nan 8.230 nan 0.000 0.433 189 R N -0.204 120.288 120.500 -0.013 0.000 2.323 189 R HA -0.018 4.322 4.340 -0.000 0.000 0.198 189 R C 1.880 178.173 176.300 -0.011 0.000 0.988 189 R CA 0.735 56.829 56.100 -0.010 0.000 1.041 189 R CB -0.043 30.251 30.300 -0.010 0.000 0.926 189 R HN 0.488 nan 8.270 nan 0.000 0.476 190 A N 0.495 123.305 122.820 -0.017 0.000 1.902 190 A HA 0.019 4.339 4.320 -0.000 0.000 0.217 190 A C 1.144 178.722 177.584 -0.010 0.000 1.181 190 A CA 1.403 53.430 52.037 -0.017 0.000 0.623 190 A CB -0.333 18.652 19.000 -0.025 0.000 0.818 190 A HN 0.403 nan 8.150 nan 0.000 0.443 191 G N -0.987 107.810 108.800 -0.006 0.000 2.417 191 G HA2 0.475 4.435 3.960 -0.000 0.000 0.320 191 G HA3 0.475 4.435 3.960 -0.000 0.000 0.320 191 G C 0.065 174.966 174.900 0.002 0.000 1.204 191 G CA 0.491 45.591 45.100 -0.000 0.000 0.923 191 G HN 0.801 nan 8.290 nan 0.000 0.466 204 G N -0.550 108.252 108.800 0.003 0.000 2.606 204 G HA2 0.385 4.345 3.960 -0.000 0.000 0.252 204 G HA3 0.385 4.345 3.960 -0.000 0.000 0.252 204 G C 1.153 176.056 174.900 0.005 0.000 1.206 204 G CA -0.200 44.902 45.100 0.003 0.000 0.861 204 G HN 0.042 nan 8.290 nan 0.000 0.561 205 V N 1.454 121.370 119.914 0.004 0.000 2.469 205 V HA -0.230 3.890 4.120 -0.000 0.000 0.251 205 V C 3.071 179.171 176.094 0.011 0.000 1.064 205 V CA 2.568 64.872 62.300 0.006 0.000 1.066 205 V CB -0.636 31.190 31.823 0.005 0.000 0.667 205 V HN 0.845 nan 8.190 nan 0.000 0.461 206 A N -0.126 122.700 122.820 0.009 0.000 2.168 206 A HA -0.067 4.253 4.320 -0.000 0.000 0.215 206 A C 2.203 179.795 177.584 0.013 0.000 1.152 206 A CA 1.392 53.435 52.037 0.011 0.000 0.716 206 A CB -0.326 18.679 19.000 0.008 0.000 0.794 206 A HN 0.691 nan 8.150 nan 0.000 0.465 207 S N -1.740 113.967 115.700 0.012 0.000 2.557 207 S HA 0.509 4.979 4.470 -0.000 0.000 0.223 207 S C 0.006 174.618 174.600 0.020 0.000 0.969 207 S CA -0.325 57.883 58.200 0.014 0.000 0.927 207 S CB -0.172 63.034 63.200 0.010 0.000 0.806 207 S HN 0.100 nan 8.310 nan 0.000 0.489 208 L N 1.220 122.457 121.223 0.023 0.000 2.309 208 L HA 0.623 4.963 4.340 -0.000 0.000 0.261 208 L C -0.435 176.460 176.870 0.042 0.000 1.021 208 L CA -0.753 54.105 54.840 0.031 0.000 0.823 208 L CB 1.823 43.897 42.059 0.025 0.000 1.366 208 L HN 0.255 nan 8.230 nan 0.000 0.423 209 E N 0.623 120.856 120.200 0.055 0.000 2.216 209 E HA 0.642 4.992 4.350 -0.000 0.000 0.260 209 E C -1.890 174.759 176.600 0.081 0.000 0.880 209 E CA -0.350 56.094 56.400 0.072 0.000 0.765 209 E CB 1.731 31.484 29.700 0.088 0.000 1.174 209 E HN 0.358 nan 8.360 nan 0.000 0.417 210 V N 2.471 122.428 119.914 0.072 0.000 2.735 210 V HA 0.909 5.028 4.120 -0.000 0.000 0.310 210 V C -0.567 175.558 176.094 0.051 0.000 1.061 210 V CA -0.457 61.886 62.300 0.072 0.000 0.913 210 V CB 1.622 33.467 31.823 0.036 0.000 1.005 210 V HN 0.816 nan 8.190 nan 0.000 0.428 211 A N 3.432 126.297 122.820 0.076 0.000 2.610 211 A HA 0.985 5.305 4.320 -0.000 0.000 0.291 211 A C -1.196 176.429 177.584 0.069 0.000 1.086 211 A CA -0.233 51.773 52.037 -0.053 0.000 0.677 211 A CB 2.136 21.015 19.000 -0.201 0.000 1.278 211 A HN 1.827 nan 8.150 nan 0.000 0.414 212 V N -1.830 118.048 119.914 -0.059 0.000 3.147 212 V HA 0.770 4.889 4.120 -0.000 0.000 0.306 212 V C -1.102 175.032 176.094 0.066 0.000 1.209 212 V CA -0.885 61.477 62.300 0.103 0.000 1.023 212 V CB 1.746 33.658 31.823 0.149 0.000 1.059 212 V HN 0.875 nan 8.190 nan 0.000 0.435 213 L N 2.146 123.473 121.223 0.173 0.000 2.262 213 L HA 0.506 4.846 4.340 -0.000 0.000 0.288 213 L C -0.566 176.361 176.870 0.096 0.000 1.035 213 L CA -0.163 54.789 54.840 0.187 0.000 0.820 213 L CB 1.179 43.375 42.059 0.229 0.000 1.204 213 L HN 0.742 nan 8.230 nan 0.000 0.424 214 D N 2.892 123.346 120.400 0.090 0.000 2.411 214 D HA 0.224 4.863 4.640 -0.000 0.000 0.225 214 D C 0.838 177.178 176.300 0.068 0.000 1.156 214 D CA -0.066 53.978 54.000 0.074 0.000 0.874 214 D CB 1.938 42.791 40.800 0.087 0.000 1.034 214 D HN 0.608 nan 8.370 nan 0.000 0.502 215 A N 4.055 126.882 122.820 0.011 0.000 2.125 215 A HA -0.217 4.103 4.320 -0.000 0.000 0.219 215 A C 1.834 179.460 177.584 0.070 0.000 1.156 215 A CA 1.069 53.116 52.037 0.017 0.000 0.671 215 A CB -0.279 18.686 19.000 -0.059 0.000 0.794 215 A HN 0.561 nan 8.150 nan 0.000 0.459 216 N N -0.378 118.372 118.700 0.083 0.000 2.467 216 N HA -0.023 4.717 4.740 -0.000 0.000 0.184 216 N C 0.535 176.230 175.510 0.308 0.000 1.106 216 N CA 0.048 53.185 53.050 0.146 0.000 0.892 216 N CB -0.062 38.483 38.487 0.098 0.000 0.969 216 N HN 0.419 nan 8.380 nan 0.000 0.454 217 R N 0.596 121.237 120.500 0.233 0.000 2.490 217 R HA 0.160 4.500 4.340 -0.000 0.000 0.278 217 R C -1.453 174.938 176.300 0.151 0.000 1.069 217 R CA -1.468 54.730 56.100 0.164 0.000 1.080 217 R CB 0.507 30.868 30.300 0.102 0.000 1.030 217 R HN 0.180 nan 8.270 nan 0.000 0.491 218 P HA -0.176 nan 4.420 nan 0.000 0.215 218 P C 0.700 177.951 177.300 -0.082 0.000 1.157 218 P CA 1.579 64.426 63.100 -0.422 0.000 0.868 218 P CB 0.350 31.769 31.700 -0.468 0.000 0.788 219 R N -1.200 119.288 120.500 -0.020 0.000 2.502 219 R HA 0.204 4.544 4.340 -0.000 0.000 0.174 219 R C 0.742 177.076 176.300 0.056 0.000 1.201 219 R CA -0.119 56.002 56.100 0.034 0.000 1.151 219 R CB 0.522 30.820 30.300 -0.003 0.000 1.202 219 R HN -0.095 nan 8.270 nan 0.000 0.509 220 R N 1.187 121.711 120.500 0.040 0.000 2.272 220 R HA 0.214 4.554 4.340 -0.000 0.000 0.334 220 R C 0.508 176.880 176.300 0.120 0.000 1.117 220 R CA 0.150 56.292 56.100 0.069 0.000 0.966 220 R CB 1.351 31.688 30.300 0.062 0.000 1.049 220 R HN 0.368 nan 8.270 nan 0.000 0.477 221 A N 4.366 127.274 122.820 0.148 0.000 2.015 221 A HA -0.116 4.204 4.320 -0.000 0.000 0.219 221 A C 0.600 178.307 177.584 0.205 0.000 1.163 221 A CA 0.442 52.576 52.037 0.162 0.000 0.646 221 A CB -0.113 18.977 19.000 0.151 0.000 0.806 221 A HN 0.638 nan 8.150 nan 0.000 0.448 222 F N 1.486 121.498 119.950 0.103 0.000 2.543 222 F HA 0.390 4.917 4.527 -0.000 0.000 0.375 222 F C 0.530 176.394 175.800 0.105 0.000 1.075 222 F CA 0.210 58.283 58.000 0.122 0.000 1.225 222 F CB 0.354 39.420 39.000 0.109 0.000 1.099 222 F HN 0.105 nan 8.300 nan 0.000 0.561 223 R N 5.613 125.794 120.500 -0.531 0.000 2.564 223 R HA 0.385 4.725 4.340 -0.000 0.000 0.284 223 R C -1.046 174.989 176.300 -0.442 0.000 1.031 223 R CA -1.010 54.904 56.100 -0.310 0.000 0.904 223 R CB 1.998 32.237 30.300 -0.102 0.000 1.199 223 R HN 0.600 nan 8.270 nan 0.000 0.443 224 R N 2.603 122.961 120.500 -0.235 0.000 2.297 224 R HA 0.380 4.719 4.340 -0.000 0.000 0.308 224 R C -0.169 176.101 176.300 -0.049 0.000 1.029 224 R CA -0.368 55.657 56.100 -0.125 0.000 0.929 224 R CB 0.944 31.260 30.300 0.026 0.000 1.046 224 R HN 0.456 nan 8.270 nan 0.000 0.461 225 I N 2.428 122.977 120.570 -0.035 0.000 2.291 225 I HA 0.145 4.314 4.170 -0.000 0.000 0.290 225 I C 0.509 176.628 176.117 0.005 0.000 1.050 225 I CA -0.095 61.197 61.300 -0.013 0.000 1.245 225 I CB 1.434 39.424 38.000 -0.018 0.000 1.405 225 I HN 0.517 nan 8.210 nan 0.000 0.478 226 T N 3.534 118.094 114.554 0.010 0.000 2.916 226 T HA 0.674 5.024 4.350 -0.000 0.000 0.292 226 T C 0.864 175.572 174.700 0.014 0.000 1.064 226 T CA 0.433 62.543 62.100 0.018 0.000 1.011 226 T CB 1.618 70.502 68.868 0.027 0.000 1.152 226 T HN 0.892 nan 8.240 nan 0.000 0.510 227 G N 2.690 111.499 108.800 0.015 0.000 2.702 227 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.342 227 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.342 227 G C 1.412 176.317 174.900 0.008 0.000 1.258 227 G CA 1.379 46.486 45.100 0.012 0.000 0.990 227 G HN 1.259 nan 8.290 nan 0.000 0.548 228 S N 0.837 116.542 115.700 0.007 0.000 2.368 228 S HA 0.055 4.525 4.470 -0.000 0.000 0.225 228 S C 2.796 177.398 174.600 0.003 0.000 1.030 228 S CA 2.398 60.601 58.200 0.005 0.000 0.999 228 S CB -0.684 62.519 63.200 0.006 0.000 0.844 228 S HN 1.520 nan 8.310 nan 0.000 0.459 229 A N 1.621 124.444 122.820 0.004 0.000 1.902 229 A HA -0.026 4.293 4.320 -0.000 0.000 0.217 229 A C 2.139 179.721 177.584 -0.003 0.000 1.181 229 A CA 1.394 53.431 52.037 0.001 0.000 0.623 229 A CB -0.713 18.289 19.000 0.003 0.000 0.818 229 A HN 0.408 nan 8.150 nan 0.000 0.443 230 L N -0.359 120.863 121.223 -0.002 0.000 2.046 230 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 230 L C 2.430 179.295 176.870 -0.008 0.000 1.077 230 L CA 2.738 57.575 54.840 -0.005 0.000 0.747 230 L CB -0.788 41.271 42.059 0.001 0.000 0.896 230 L HN 0.486 nan 8.230 nan 0.000 0.432 231 Q N 0.155 119.953 119.800 -0.004 0.000 2.084 231 Q HA -0.130 4.210 4.340 -0.000 0.000 0.202 231 Q C 2.128 178.123 176.000 -0.008 0.000 0.978 231 Q CA 2.236 58.036 55.803 -0.005 0.000 0.844 231 Q CB -0.625 28.111 28.738 -0.002 0.000 0.898 231 Q HN 0.573 nan 8.270 nan 0.000 0.426 232 A N 0.741 123.556 122.820 -0.008 0.000 1.902 232 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 232 A C 2.122 179.697 177.584 -0.015 0.000 1.181 232 A CA 1.693 53.724 52.037 -0.010 0.000 0.623 232 A CB -0.948 18.048 19.000 -0.007 0.000 0.818 232 A HN 0.520 nan 8.150 nan 0.000 0.443 233 L N -1.806 119.405 121.223 -0.019 0.000 2.083 233 L HA -0.120 4.220 4.340 -0.000 0.000 0.209 233 L C 2.257 179.109 176.870 -0.030 0.000 1.083 233 L CA 0.749 55.571 54.840 -0.029 0.000 0.752 233 L CB -1.005 41.030 42.059 -0.039 0.000 0.899 233 L HN 0.151 nan 8.230 nan 0.000 0.433 234 L N 0.002 121.210 121.223 -0.025 0.000 2.046 234 L HA -0.015 4.325 4.340 -0.000 0.000 0.208 234 L C 1.162 178.020 176.870 -0.020 0.000 1.077 234 L CA 1.080 55.906 54.840 -0.023 0.000 0.747 234 L CB -0.707 41.342 42.059 -0.017 0.000 0.896 234 L HN 0.065 nan 8.230 nan 0.000 0.432 235 V N 0.000 119.904 119.914 -0.017 0.000 2.409 235 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 235 V CA 0.000 62.291 62.300 -0.015 0.000 1.235 235 V CB 0.000 31.817 31.823 -0.011 0.000 1.184 235 V HN 0.000 nan 8.190 nan 0.000 0.556