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 1dd6_1_A DATA FIRST_RESID 4 DATA SEQUENCE LPDLKIEKLD EGVYVHTSFE EVNGWGVVPK HGLVVLVNAE AYLIDTPFTA DATA SEQUENCE KDTEKLVTWF VERGYKIKGS ISSHFHSDST GGIEWLNSRS IPTYASELTN DATA SEQUENCE ELLKKDGKVQ ATNSFSGVNY WLVKNKIEVF YPGPGHTPDN VVVWLPERKI DATA SEQUENCE LFGGCFIKPY GLGNLGDANI EAWPKSAKLL KSKYGKAKLV VPSHSEVGDA DATA SEQUENCE SLLKLTLEQA VKGLNE 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.835 176.870 -0.059 0.000 1.165 4 L CA 0.000 54.822 54.840 -0.030 0.000 0.813 4 L CB 0.000 42.014 42.059 -0.076 0.000 0.961 5 P HA 0.307 nan 4.420 nan 0.000 0.272 5 P C -1.144 176.176 177.300 0.033 0.000 1.240 5 P CA -0.195 62.801 63.100 -0.172 0.000 0.791 5 P CB 0.191 31.592 31.700 -0.499 0.000 0.978 6 D N -0.112 120.320 120.400 0.052 0.000 2.411 6 D HA 0.131 4.771 4.640 -0.000 0.000 0.251 6 D C 0.083 176.487 176.300 0.174 0.000 1.201 6 D CA -0.371 53.690 54.000 0.100 0.000 0.996 6 D CB 0.409 41.244 40.800 0.058 0.000 1.101 6 D HN 0.181 nan 8.370 nan 0.000 0.504 7 L N 1.059 122.360 121.223 0.130 0.000 2.540 7 L HA 0.004 4.343 4.340 -0.000 0.000 0.276 7 L C 0.285 177.206 176.870 0.086 0.000 1.212 7 L CA 0.589 55.496 54.840 0.112 0.000 0.893 7 L CB -0.081 42.004 42.059 0.043 0.000 1.138 7 L HN 0.313 nan 8.230 nan 0.000 0.491 8 K N 5.312 125.779 120.400 0.111 0.000 2.259 8 K HA 0.729 5.049 4.320 -0.000 0.000 0.249 8 K C -1.288 175.301 176.600 -0.019 0.000 0.942 8 K CA -0.775 55.544 56.287 0.054 0.000 0.816 8 K CB 1.806 34.391 32.500 0.142 0.000 1.155 8 K HN 0.573 nan 8.250 nan 0.000 0.428 9 I N 2.603 123.077 120.570 -0.160 0.000 2.468 9 I HA 0.204 4.374 4.170 -0.000 0.000 0.284 9 I C -0.914 175.106 176.117 -0.162 0.000 1.038 9 I CA -0.535 60.608 61.300 -0.263 0.000 1.083 9 I CB 1.784 39.268 38.000 -0.859 0.000 1.223 9 I HN 0.820 nan 8.210 nan 0.000 0.443 10 E N 5.634 125.854 120.200 0.032 0.000 2.317 10 E HA 0.445 4.795 4.350 -0.000 0.000 0.270 10 E C -1.165 175.485 176.600 0.082 0.000 0.885 10 E CA -1.215 55.236 56.400 0.086 0.000 0.760 10 E CB 2.586 32.315 29.700 0.047 0.000 1.227 10 E HN 0.315 nan 8.360 nan 0.000 0.434 11 K N 1.699 122.076 120.400 -0.038 0.000 2.401 11 K HA 0.033 4.353 4.320 -0.000 0.000 0.278 11 K C 0.146 176.611 176.600 -0.224 0.000 1.018 11 K CA -0.128 55.907 56.287 -0.420 0.000 0.981 11 K CB 0.645 32.884 32.500 -0.436 0.000 0.933 11 K HN 0.594 nan 8.250 nan 0.000 0.477 12 L N 2.665 123.743 121.223 -0.242 0.000 2.467 12 L HA 0.348 4.687 4.340 -0.000 0.000 0.213 12 L C -0.258 176.533 176.870 -0.132 0.000 1.053 12 L CA 1.085 55.842 54.840 -0.138 0.000 0.847 12 L CB 0.397 42.395 42.059 -0.102 0.000 1.075 12 L HN 0.814 nan 8.230 nan 0.000 0.479 13 D N -1.736 118.564 120.400 -0.166 0.000 2.713 13 D HA 0.136 4.775 4.640 -0.000 0.000 0.306 13 D C -1.196 175.024 176.300 -0.133 0.000 1.299 13 D CA -0.468 53.459 54.000 -0.122 0.000 0.823 13 D CB 0.992 41.735 40.800 -0.095 0.000 1.353 13 D HN -0.188 nan 8.370 nan 0.000 0.447 14 E N 0.006 120.155 120.200 -0.084 0.000 2.480 14 E HA 0.374 4.723 4.350 -0.000 0.000 0.258 14 E C 0.920 177.497 176.600 -0.039 0.000 0.984 14 E CA 1.298 57.666 56.400 -0.053 0.000 0.930 14 E CB 0.267 29.953 29.700 -0.025 0.000 0.936 14 E HN 0.701 nan 8.360 nan 0.000 0.466 15 G N 2.181 110.985 108.800 0.008 0.000 2.166 15 G HA2 -0.271 3.688 3.960 -0.000 0.000 0.260 15 G HA3 -0.271 3.688 3.960 -0.000 0.000 0.260 15 G C 0.072 175.012 174.900 0.066 0.000 0.986 15 G CA 0.492 45.635 45.100 0.071 0.000 0.683 15 G HN 0.365 nan 8.290 nan 0.000 0.527 16 V N 0.029 119.929 119.914 -0.023 0.000 2.569 16 V HA 0.655 4.775 4.120 -0.000 0.000 0.301 16 V C -0.682 175.352 176.094 -0.099 0.000 1.044 16 V CA -1.219 61.077 62.300 -0.006 0.000 0.874 16 V CB 1.473 33.258 31.823 -0.063 0.000 1.002 16 V HN 0.234 nan 8.190 nan 0.000 0.424 17 Y N 2.568 122.883 120.300 0.025 0.000 2.509 17 Y HA 0.718 5.268 4.550 -0.000 0.000 0.341 17 Y C 0.057 175.962 175.900 0.010 0.000 1.038 17 Y CA -1.091 57.046 58.100 0.061 0.000 1.089 17 Y CB 2.194 40.778 38.460 0.207 0.000 1.241 17 Y HN 0.362 nan 8.280 nan 0.000 0.468 18 V N 2.585 122.580 119.914 0.136 0.000 2.398 18 V HA 0.290 4.410 4.120 -0.000 0.000 0.286 18 V C -0.781 175.359 176.094 0.077 0.000 1.026 18 V CA -0.884 61.431 62.300 0.026 0.000 0.868 18 V CB 0.698 32.498 31.823 -0.039 0.000 0.982 18 V HN 0.856 nan 8.190 nan 0.000 0.443 19 H N 1.143 120.234 119.070 0.036 0.000 2.457 19 H HA 0.822 5.378 4.556 -0.000 0.000 0.335 19 H C -0.589 174.751 175.328 0.019 0.000 1.115 19 H CA -0.654 55.397 56.048 0.004 0.000 1.219 19 H CB 1.483 31.236 29.762 -0.016 0.000 1.471 19 H HN 0.467 nan 8.280 nan 0.000 0.491 20 T N 2.973 117.578 114.554 0.084 0.000 2.879 20 T HA 0.455 4.805 4.350 -0.000 0.000 0.290 20 T C -0.528 174.051 174.700 -0.201 0.000 0.993 20 T CA -0.888 61.157 62.100 -0.092 0.000 0.975 20 T CB 1.137 69.979 68.868 -0.043 0.000 0.981 20 T HN 0.883 nan 8.240 nan 0.000 0.439 21 S N 2.090 117.585 115.700 -0.341 0.000 2.648 21 S HA 0.912 5.382 4.470 -0.000 0.000 0.305 21 S C -1.174 173.029 174.600 -0.661 0.000 1.094 21 S CA -0.779 57.273 58.200 -0.245 0.000 0.983 21 S CB 1.013 64.183 63.200 -0.050 0.000 1.101 21 S HN 0.405 nan 8.310 nan 0.000 0.514 22 F N -0.051 119.875 119.950 -0.039 0.000 2.577 22 F HA 0.735 5.262 4.527 -0.000 0.000 0.318 22 F C 0.390 176.135 175.800 -0.092 0.000 1.065 22 F CA -0.647 57.317 58.000 -0.059 0.000 0.929 22 F CB 1.949 40.929 39.000 -0.032 0.000 1.237 22 F HN 0.510 nan 8.300 nan 0.000 0.468 23 E N 0.677 120.900 120.200 0.038 0.000 2.343 23 E HA 0.213 4.562 4.350 -0.000 0.000 0.278 23 E C -1.598 174.990 176.600 -0.020 0.000 0.910 23 E CA -0.861 55.499 56.400 -0.066 0.000 0.757 23 E CB 2.721 32.268 29.700 -0.255 0.000 1.218 23 E HN 0.519 nan 8.360 nan 0.000 0.435 24 E N 1.547 121.738 120.200 -0.016 0.000 2.167 24 E HA 0.321 4.671 4.350 -0.000 0.000 0.284 24 E C -1.305 175.300 176.600 0.009 0.000 1.016 24 E CA -0.465 55.943 56.400 0.014 0.000 0.817 24 E CB 0.854 30.564 29.700 0.017 0.000 1.080 24 E HN 0.132 nan 8.360 nan 0.000 0.397 25 V N 6.030 125.975 119.914 0.052 0.000 2.357 25 V HA 0.257 4.376 4.120 -0.000 0.000 0.284 25 V C 0.073 176.265 176.094 0.163 0.000 1.018 25 V CA -1.158 61.202 62.300 0.100 0.000 0.841 25 V CB 1.291 33.178 31.823 0.105 0.000 0.991 25 V HN 0.702 nan 8.190 nan 0.000 0.437 26 N N 3.625 122.389 118.700 0.107 0.000 2.294 26 N HA 0.010 4.750 4.740 -0.000 0.000 0.263 26 N C 1.377 176.878 175.510 -0.015 0.000 1.281 26 N CA 1.618 54.696 53.050 0.047 0.000 0.846 26 N CB 0.977 39.482 38.487 0.030 0.000 1.061 26 N HN 1.177 nan 8.380 nan 0.000 0.478 27 G N 1.910 110.627 108.800 -0.138 0.000 2.234 27 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.260 27 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.260 27 G C 0.499 175.053 174.900 -0.578 0.000 0.987 27 G CA 0.334 45.195 45.100 -0.398 0.000 0.625 27 G HN 0.688 nan 8.290 nan 0.000 0.532 28 W N 0.348 121.634 121.300 -0.024 0.000 2.868 28 W HA 0.497 5.157 4.660 -0.000 0.000 0.320 28 W C 1.574 178.079 176.519 -0.024 0.000 1.076 28 W CA 0.785 58.114 57.345 -0.028 0.000 1.576 28 W CB 0.506 29.938 29.460 -0.046 0.000 1.030 28 W HN 1.170 nan 8.180 nan 0.000 0.558 29 G N 0.946 109.836 108.800 0.150 0.000 2.584 29 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.229 29 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.229 29 G C -0.612 174.347 174.900 0.097 0.000 1.320 29 G CA -0.539 44.618 45.100 0.096 0.000 0.891 29 G HN -0.049 nan 8.290 nan 0.000 0.573 30 V N 0.283 120.246 119.914 0.081 0.000 2.555 30 V HA 0.490 4.609 4.120 -0.000 0.000 0.286 30 V C 0.680 176.833 176.094 0.098 0.000 1.044 30 V CA -0.090 62.263 62.300 0.089 0.000 1.026 30 V CB 1.083 32.962 31.823 0.093 0.000 0.981 30 V HN 0.957 nan 8.190 nan 0.000 0.480 31 V N 7.371 127.328 119.914 0.071 0.000 2.577 31 V HA 0.456 4.576 4.120 -0.000 0.000 0.303 31 V C -2.242 173.840 176.094 -0.020 0.000 1.042 31 V CA -1.433 60.872 62.300 0.009 0.000 0.872 31 V CB 2.432 34.181 31.823 -0.123 0.000 0.998 31 V HN 0.760 nan 8.190 nan 0.000 0.423 32 P HA 0.441 nan 4.420 nan 0.000 0.278 32 P C -1.416 175.655 177.300 -0.382 0.000 1.258 32 P CA -0.730 62.118 63.100 -0.419 0.000 0.811 32 P CB 1.731 33.156 31.700 -0.457 0.000 1.063 33 K N 1.370 121.436 120.400 -0.556 0.000 2.579 33 K HA 0.366 4.686 4.320 -0.000 0.000 0.250 33 K C -1.332 175.001 176.600 -0.445 0.000 0.952 33 K CA -0.494 55.563 56.287 -0.383 0.000 0.857 33 K CB 0.110 32.528 32.500 -0.137 0.000 1.123 33 K HN 0.492 nan 8.250 nan 0.000 0.433 34 H N 1.154 120.129 119.070 -0.159 0.000 2.458 34 H HA 0.697 5.253 4.556 -0.000 0.000 0.330 34 H C 0.346 175.579 175.328 -0.159 0.000 1.111 34 H CA -0.628 55.323 56.048 -0.162 0.000 1.245 34 H CB 2.033 31.759 29.762 -0.061 0.000 1.456 34 H HN 0.774 nan 8.280 nan 0.000 0.488 35 G N 1.471 109.961 108.800 -0.516 0.000 2.949 35 G HA2 0.629 4.589 3.960 -0.000 0.000 0.285 35 G HA3 0.629 4.589 3.960 -0.000 0.000 0.285 35 G C -1.482 172.861 174.900 -0.928 0.000 1.395 35 G CA -0.838 43.734 45.100 -0.879 0.000 0.901 35 G HN 0.455 nan 8.290 nan 0.000 0.519 36 L N -0.990 119.862 121.223 -0.618 0.000 2.303 36 L HA 0.755 5.095 4.340 -0.000 0.000 0.256 36 L C -0.849 176.026 176.870 0.009 0.000 1.034 36 L CA -1.220 53.484 54.840 -0.228 0.000 0.832 36 L CB 2.398 44.318 42.059 -0.232 0.000 1.403 36 L HN 0.264 nan 8.230 nan 0.000 0.419 37 V N 1.488 121.416 119.914 0.023 0.000 2.531 37 V HA 0.501 4.620 4.120 -0.000 0.000 0.301 37 V C -0.541 175.491 176.094 -0.102 0.000 1.034 37 V CA -0.596 61.610 62.300 -0.156 0.000 0.865 37 V CB 2.351 33.837 31.823 -0.560 0.000 0.995 37 V HN 0.394 nan 8.190 nan 0.000 0.424 38 V N 6.033 125.890 119.914 -0.095 0.000 2.495 38 V HA 0.526 4.646 4.120 -0.000 0.000 0.298 38 V C -0.317 175.769 176.094 -0.014 0.000 1.031 38 V CA -0.579 61.702 62.300 -0.032 0.000 0.871 38 V CB 1.911 33.710 31.823 -0.041 0.000 0.988 38 V HN 0.636 nan 8.190 nan 0.000 0.432 39 L N 4.918 126.132 121.223 -0.015 0.000 2.295 39 L HA 0.687 5.027 4.340 -0.000 0.000 0.285 39 L C -0.740 176.170 176.870 0.067 0.000 1.035 39 L CA -0.743 54.088 54.840 -0.016 0.000 0.806 39 L CB 1.821 43.832 42.059 -0.080 0.000 1.214 39 L HN 0.335 nan 8.230 nan 0.000 0.426 40 V N 3.108 123.104 119.914 0.136 0.000 2.409 40 V HA 0.236 4.356 4.120 -0.000 0.000 0.290 40 V C -0.440 175.743 176.094 0.148 0.000 1.017 40 V CA -0.938 61.432 62.300 0.117 0.000 0.841 40 V CB 1.423 33.316 31.823 0.117 0.000 1.003 40 V HN 0.853 nan 8.190 nan 0.000 0.426 41 N N 4.539 123.312 118.700 0.122 0.000 2.664 41 N HA -0.288 4.451 4.740 -0.000 0.000 0.296 41 N C 1.133 176.744 175.510 0.169 0.000 1.153 41 N CA 1.112 54.238 53.050 0.127 0.000 0.765 41 N CB -0.422 38.115 38.487 0.084 0.000 0.962 41 N HN 1.549 nan 8.380 nan 0.000 0.564 42 A N -0.277 122.698 122.820 0.258 0.000 3.413 42 A HA -0.323 3.997 4.320 -0.000 0.000 0.268 42 A C 0.239 178.031 177.584 0.347 0.000 1.128 42 A CA 1.942 54.144 52.037 0.275 0.000 1.062 42 A CB -1.364 17.697 19.000 0.101 0.000 1.121 42 A HN 0.715 nan 8.150 nan 0.000 0.895 43 E N -0.905 119.459 120.200 0.274 0.000 2.227 43 E HA 0.694 5.044 4.350 -0.000 0.000 0.268 43 E C -0.262 176.373 176.600 0.057 0.000 0.907 43 E CA -0.179 56.311 56.400 0.150 0.000 0.786 43 E CB 1.968 31.715 29.700 0.078 0.000 1.191 43 E HN 1.005 nan 8.360 nan 0.000 0.411 44 A N 2.239 124.987 122.820 -0.119 0.000 2.342 44 A HA 0.624 4.944 4.320 -0.000 0.000 0.323 44 A C -1.652 175.704 177.584 -0.380 0.000 1.125 44 A CA -0.499 51.385 52.037 -0.255 0.000 0.785 44 A CB 0.498 19.263 19.000 -0.391 0.000 1.221 44 A HN 0.545 nan 8.150 nan 0.000 0.463 45 Y N 1.362 121.551 120.300 -0.185 0.000 2.364 45 Y HA 0.505 5.054 4.550 -0.000 0.000 0.340 45 Y C -0.323 175.487 175.900 -0.149 0.000 0.975 45 Y CA -0.792 57.235 58.100 -0.122 0.000 1.089 45 Y CB 1.774 40.172 38.460 -0.102 0.000 1.192 45 Y HN 0.494 nan 8.280 nan 0.000 0.454 46 L N 5.091 126.322 121.223 0.013 0.000 2.290 46 L HA 0.299 4.639 4.340 -0.000 0.000 0.284 46 L C -0.573 176.316 176.870 0.032 0.000 1.078 46 L CA -0.293 54.546 54.840 -0.003 0.000 0.815 46 L CB 0.409 42.471 42.059 0.004 0.000 1.162 46 L HN 0.409 nan 8.230 nan 0.000 0.435 47 I N 3.641 124.187 120.570 -0.040 0.000 2.371 47 I HA 0.337 4.507 4.170 -0.000 0.000 0.282 47 I C -0.534 175.419 176.117 -0.272 0.000 1.031 47 I CA -0.592 60.592 61.300 -0.194 0.000 1.180 47 I CB 0.121 37.881 38.000 -0.400 0.000 1.336 47 I HN 0.542 nan 8.210 nan 0.000 0.467 48 D N 2.398 122.763 120.400 -0.059 0.000 10.628 48 D HA -0.124 4.516 4.640 -0.000 0.000 0.320 48 D C 0.210 176.608 176.300 0.165 0.000 3.082 48 D CA 0.792 54.831 54.000 0.064 0.000 2.740 48 D CB 0.351 41.165 40.800 0.023 0.000 1.188 48 D HN 0.757 nan 8.370 nan 0.000 0.922 49 T N -0.501 114.148 114.554 0.157 0.000 2.927 49 T HA 0.796 5.146 4.350 -0.000 0.000 0.281 49 T C -2.482 172.316 174.700 0.164 0.000 0.998 49 T CA -1.578 60.592 62.100 0.116 0.000 1.019 49 T CB 1.968 70.894 68.868 0.096 0.000 1.061 49 T HN 0.022 nan 8.240 nan 0.000 0.518 50 P HA 0.232 nan 4.420 nan 0.000 0.275 50 P C 0.159 177.563 177.300 0.173 0.000 1.266 50 P CA -0.656 62.529 63.100 0.141 0.000 0.793 50 P CB 0.289 32.006 31.700 0.028 0.000 1.074 51 F N -0.280 119.688 119.950 0.031 0.000 2.259 51 F HA -0.028 4.499 4.527 -0.000 0.000 0.298 51 F C 0.975 176.784 175.800 0.015 0.000 1.088 51 F CA 1.244 59.261 58.000 0.028 0.000 1.358 51 F CB -0.130 38.887 39.000 0.027 0.000 1.040 51 F HN 0.200 nan 8.300 nan 0.000 0.505 52 T N -3.231 111.371 114.554 0.079 0.000 2.942 52 T HA 0.660 5.010 4.350 -0.000 0.000 0.289 52 T C 1.029 175.686 174.700 -0.071 0.000 1.044 52 T CA -0.418 61.664 62.100 -0.029 0.000 1.023 52 T CB 1.466 70.366 68.868 0.054 0.000 1.123 52 T HN 0.037 nan 8.240 nan 0.000 0.512 53 A N 1.332 124.100 122.820 -0.086 0.000 1.902 53 A HA -0.058 4.261 4.320 -0.000 0.000 0.217 53 A C 2.216 179.580 177.584 -0.365 0.000 1.181 53 A CA 1.783 53.726 52.037 -0.156 0.000 0.623 53 A CB -0.907 18.075 19.000 -0.031 0.000 0.818 53 A HN 0.998 nan 8.150 nan 0.000 0.443 54 K N -0.926 119.341 120.400 -0.222 0.000 2.097 54 K HA -0.132 4.188 4.320 -0.000 0.000 0.205 54 K C 0.973 177.440 176.600 -0.221 0.000 1.050 54 K CA 1.539 57.686 56.287 -0.233 0.000 0.938 54 K CB -0.344 32.092 32.500 -0.107 0.000 0.718 54 K HN 0.189 nan 8.250 nan 0.000 0.442 55 D N 0.964 121.283 120.400 -0.136 0.000 2.183 55 D HA -0.061 4.579 4.640 -0.000 0.000 0.203 55 D C 1.624 177.816 176.300 -0.180 0.000 0.969 55 D CA 1.230 55.169 54.000 -0.102 0.000 0.842 55 D CB -0.151 40.642 40.800 -0.011 0.000 0.957 55 D HN 0.266 nan 8.370 nan 0.000 0.484 56 T N 0.492 114.897 114.554 -0.248 0.000 2.821 56 T HA -0.124 4.226 4.350 -0.000 0.000 0.267 56 T C 1.689 176.075 174.700 -0.522 0.000 1.046 56 T CA 0.785 62.716 62.100 -0.281 0.000 1.139 56 T CB 0.103 68.876 68.868 -0.159 0.000 0.871 56 T HN 0.119 nan 8.240 nan 0.000 0.454 57 E N 1.670 121.317 120.200 -0.921 0.000 2.106 57 E HA -0.132 4.218 4.350 -0.000 0.000 0.192 57 E C 2.182 178.560 176.600 -0.371 0.000 0.984 57 E CA 1.120 56.853 56.400 -1.112 0.000 0.806 57 E CB -0.123 28.932 29.700 -1.076 0.000 0.750 57 E HN 0.458 nan 8.360 nan 0.000 0.458 58 K N 0.230 120.484 120.400 -0.243 0.000 2.026 58 K HA -0.167 4.153 4.320 -0.000 0.000 0.208 58 K C 2.439 179.045 176.600 0.010 0.000 1.048 58 K CA 1.231 57.474 56.287 -0.074 0.000 0.929 58 K CB -0.248 32.215 32.500 -0.062 0.000 0.713 58 K HN 0.094 nan 8.250 nan 0.000 0.439 59 L N 1.013 122.212 121.223 -0.040 0.000 2.017 59 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 59 L C 2.084 179.090 176.870 0.227 0.000 1.073 59 L CA 1.468 56.330 54.840 0.036 0.000 0.745 59 L CB -0.502 41.478 42.059 -0.133 0.000 0.894 59 L HN 0.026 nan 8.230 nan 0.000 0.432 60 V N -0.640 119.363 119.914 0.148 0.000 2.287 60 V HA -0.325 3.794 4.120 -0.000 0.000 0.248 60 V C 2.481 178.737 176.094 0.271 0.000 1.053 60 V CA 2.339 64.788 62.300 0.248 0.000 1.027 60 V CB -0.937 31.077 31.823 0.319 0.000 0.646 60 V HN 0.572 nan 8.190 nan 0.000 0.447 61 T N -1.727 112.942 114.554 0.191 0.000 2.833 61 T HA -0.252 4.098 4.350 -0.000 0.000 0.269 61 T C 1.402 176.189 174.700 0.145 0.000 1.054 61 T CA 1.712 63.905 62.100 0.155 0.000 1.135 61 T CB -0.368 68.561 68.868 0.100 0.000 0.869 61 T HN 0.703 nan 8.240 nan 0.000 0.466 62 W N 0.682 121.960 121.300 -0.037 0.000 2.358 62 W HA -0.058 4.602 4.660 -0.000 0.000 0.303 62 W C 1.427 177.766 176.519 -0.300 0.000 1.208 62 W CA 0.948 58.182 57.345 -0.185 0.000 1.274 62 W CB -0.353 28.939 29.460 -0.279 0.000 1.138 62 W HN 0.196 nan 8.180 nan 0.000 0.515 63 F N -1.152 118.967 119.950 0.282 0.000 2.270 63 F HA -0.112 4.415 4.527 -0.000 0.000 0.295 63 F C 2.219 178.109 175.800 0.150 0.000 1.087 63 F CA 1.205 59.333 58.000 0.214 0.000 1.365 63 F CB -1.135 37.976 39.000 0.184 0.000 1.056 63 F HN -0.362 nan 8.300 nan 0.000 0.506 64 V N 0.161 120.219 119.914 0.240 0.000 2.343 64 V HA -0.281 3.839 4.120 -0.000 0.000 0.247 64 V C 1.890 177.990 176.094 0.011 0.000 1.051 64 V CA 1.917 64.295 62.300 0.130 0.000 1.036 64 V CB -0.568 31.327 31.823 0.121 0.000 0.654 64 V HN 0.324 nan 8.190 nan 0.000 0.451 65 E N -0.339 119.828 120.200 -0.056 0.000 2.515 65 E HA -0.122 4.228 4.350 -0.000 0.000 0.201 65 E C 1.589 178.061 176.600 -0.214 0.000 1.071 65 E CA 0.395 56.711 56.400 -0.139 0.000 0.880 65 E CB -0.057 29.536 29.700 -0.177 0.000 0.828 65 E HN 0.543 nan 8.360 nan 0.000 0.540 66 R N -0.844 119.530 120.500 -0.210 0.000 2.577 66 R HA 0.148 4.488 4.340 -0.000 0.000 0.344 66 R C 0.724 176.837 176.300 -0.311 0.000 1.037 66 R CA 0.337 56.286 56.100 -0.251 0.000 1.102 66 R CB 1.177 31.305 30.300 -0.286 0.000 1.313 66 R HN 0.165 nan 8.270 nan 0.000 0.561 67 G N 0.456 109.117 108.800 -0.230 0.000 2.159 67 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.256 67 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.256 67 G C -0.367 174.343 174.900 -0.317 0.000 0.977 67 G CA -0.064 44.870 45.100 -0.277 0.000 0.652 67 G HN 0.257 nan 8.290 nan 0.000 0.531 68 Y N 0.450 120.781 120.300 0.052 0.000 2.323 68 Y HA 0.577 5.126 4.550 -0.000 0.000 0.331 68 Y C 0.730 176.664 175.900 0.057 0.000 1.092 68 Y CA -0.741 57.407 58.100 0.079 0.000 1.150 68 Y CB 1.252 39.812 38.460 0.166 0.000 1.200 68 Y HN 0.129 nan 8.280 nan 0.000 0.472 69 K N 3.868 124.372 120.400 0.173 0.000 2.172 69 K HA 0.363 4.682 4.320 -0.000 0.000 0.276 69 K C -0.905 175.716 176.600 0.036 0.000 1.013 69 K CA -0.660 55.678 56.287 0.084 0.000 0.913 69 K CB 0.564 33.087 32.500 0.039 0.000 1.055 69 K HN 0.567 nan 8.250 nan 0.000 0.461 70 I N 5.068 125.645 120.570 0.011 0.000 2.406 70 I HA 0.006 4.176 4.170 -0.000 0.000 0.293 70 I C 1.011 177.034 176.117 -0.156 0.000 1.101 70 I CA 0.114 61.369 61.300 -0.074 0.000 1.334 70 I CB 0.503 38.504 38.000 0.002 0.000 1.421 70 I HN 0.678 nan 8.210 nan 0.000 0.513 71 K N 4.713 124.890 120.400 -0.372 0.000 2.305 71 K HA 0.226 4.546 4.320 -0.000 0.000 0.199 71 K C 0.603 177.051 176.600 -0.253 0.000 1.047 71 K CA 0.541 56.598 56.287 -0.382 0.000 0.976 71 K CB 0.322 32.434 32.500 -0.648 0.000 0.765 71 K HN 0.876 nan 8.250 nan 0.000 0.474 72 G N -1.558 107.072 108.800 -0.283 0.000 2.328 72 G HA2 0.344 4.304 3.960 -0.000 0.000 0.295 72 G HA3 0.344 4.304 3.960 -0.000 0.000 0.295 72 G C -1.606 173.369 174.900 0.125 0.000 1.413 72 G CA -0.302 44.852 45.100 0.089 0.000 0.817 72 G HN 0.202 nan 8.290 nan 0.000 0.546 73 S N -0.734 115.134 115.700 0.280 0.000 2.548 73 S HA 0.810 5.280 4.470 -0.000 0.000 0.286 73 S C -0.878 173.923 174.600 0.335 0.000 1.098 73 S CA -0.860 57.479 58.200 0.231 0.000 0.930 73 S CB 2.257 65.556 63.200 0.166 0.000 1.070 73 S HN 1.384 nan 8.310 nan 0.000 0.480 74 I N 1.807 122.525 120.570 0.246 0.000 2.498 74 I HA 0.533 4.703 4.170 -0.000 0.000 0.290 74 I C -1.052 175.209 176.117 0.239 0.000 1.032 74 I CA -0.380 61.095 61.300 0.293 0.000 1.073 74 I CB 2.021 40.158 38.000 0.227 0.000 1.251 74 I HN 0.829 nan 8.210 nan 0.000 0.426 75 S N 4.653 120.515 115.700 0.270 0.000 2.462 75 S HA 0.216 4.686 4.470 -0.000 0.000 0.294 75 S C 1.084 175.863 174.600 0.299 0.000 1.144 75 S CA -0.464 57.882 58.200 0.243 0.000 1.088 75 S CB 1.575 64.890 63.200 0.192 0.000 1.009 75 S HN 0.746 nan 8.310 nan 0.000 0.484 76 S N 1.632 117.545 115.700 0.354 0.000 2.461 76 S HA -0.011 4.459 4.470 -0.000 0.000 0.228 76 S C 0.565 175.403 174.600 0.396 0.000 1.005 76 S CA 0.472 58.899 58.200 0.378 0.000 0.942 76 S CB -0.388 63.067 63.200 0.425 0.000 0.776 76 S HN 0.935 nan 8.310 nan 0.000 0.514 77 H N -1.201 117.972 119.070 0.173 0.000 2.917 77 H HA 0.243 4.798 4.556 -0.000 0.000 0.299 77 H C 0.149 175.560 175.328 0.138 0.000 1.418 77 H CA -0.786 55.347 56.048 0.142 0.000 1.138 77 H CB -0.296 29.528 29.762 0.103 0.000 1.830 77 H HN 0.087 nan 8.280 nan 0.000 0.514 78 F N 0.456 120.286 119.950 -0.201 0.000 2.407 78 F HA 0.222 4.749 4.527 -0.000 0.000 0.299 78 F C 0.550 176.222 175.800 -0.214 0.000 1.097 78 F CA 0.118 57.997 58.000 -0.202 0.000 1.422 78 F CB -1.037 37.893 39.000 -0.116 0.000 1.067 78 F HN 0.481 nan 8.300 nan 0.000 0.539 79 H N 0.422 118.756 119.070 -1.228 0.000 2.929 79 H HA 0.048 4.604 4.556 -0.000 0.000 0.358 79 H C 1.431 176.539 175.328 -0.367 0.000 1.111 79 H CA 0.021 55.565 56.048 -0.839 0.000 1.409 79 H CB 0.841 30.229 29.762 -0.622 0.000 1.373 79 H HN 0.126 nan 8.280 nan 0.000 0.610 80 S N 1.078 116.750 115.700 -0.048 0.000 2.400 80 S HA -0.194 4.275 4.470 -0.000 0.000 0.232 80 S C 1.572 176.240 174.600 0.114 0.000 1.025 80 S CA 1.455 59.624 58.200 -0.051 0.000 0.993 80 S CB -0.187 62.883 63.200 -0.217 0.000 0.808 80 S HN 0.780 nan 8.310 nan 0.000 0.478 81 D N 0.920 121.520 120.400 0.334 0.000 2.350 81 D HA -0.002 4.638 4.640 -0.000 0.000 0.216 81 D C 1.232 177.699 176.300 0.279 0.000 0.968 81 D CA 0.704 54.965 54.000 0.436 0.000 0.894 81 D CB -0.293 40.735 40.800 0.380 0.000 0.909 81 D HN 0.322 nan 8.370 nan 0.000 0.520 82 S N -1.135 114.679 115.700 0.190 0.000 2.524 82 S HA 0.021 4.490 4.470 -0.000 0.000 0.222 82 S C 1.602 176.284 174.600 0.136 0.000 1.040 82 S CA 0.601 58.923 58.200 0.203 0.000 0.915 82 S CB 0.600 63.978 63.200 0.296 0.000 0.831 82 S HN 0.577 nan 8.310 nan 0.000 0.492 83 T N -1.495 113.101 114.554 0.070 0.000 3.040 83 T HA 0.257 4.607 4.350 -0.000 0.000 0.266 83 T C 1.812 176.522 174.700 0.017 0.000 1.005 83 T CA 0.510 62.643 62.100 0.054 0.000 0.906 83 T CB 0.236 69.126 68.868 0.037 0.000 1.082 83 T HN 0.209 nan 8.240 nan 0.000 0.531 84 G N 1.596 110.383 108.800 -0.022 0.000 2.499 84 G HA2 0.035 3.995 3.960 -0.000 0.000 0.221 84 G HA3 0.035 3.995 3.960 -0.000 0.000 0.221 84 G C 1.373 176.253 174.900 -0.034 0.000 1.109 84 G CA 0.618 45.649 45.100 -0.115 0.000 0.749 84 G HN 0.654 nan 8.290 nan 0.000 0.568 85 G N -0.010 108.813 108.800 0.037 0.000 2.986 85 G HA2 0.177 4.137 3.960 -0.000 0.000 0.213 85 G HA3 0.177 4.137 3.960 -0.000 0.000 0.213 85 G C 1.539 176.528 174.900 0.147 0.000 1.156 85 G CA -0.050 45.107 45.100 0.095 0.000 0.763 85 G HN 0.417 nan 8.290 nan 0.000 0.547 86 I N 0.531 121.160 120.570 0.099 0.000 2.208 86 I HA -0.179 3.991 4.170 -0.000 0.000 0.245 86 I C 2.650 178.815 176.117 0.079 0.000 1.097 86 I CA 1.165 62.517 61.300 0.087 0.000 1.363 86 I CB -0.068 37.968 38.000 0.059 0.000 1.051 86 I HN 0.237 nan 8.210 nan 0.000 0.413 87 E N -0.195 120.052 120.200 0.077 0.000 2.058 87 E HA -0.294 4.056 4.350 -0.000 0.000 0.194 87 E C 1.935 178.593 176.600 0.097 0.000 0.997 87 E CA 1.779 58.218 56.400 0.066 0.000 0.801 87 E CB -0.230 29.506 29.700 0.060 0.000 0.746 87 E HN 0.555 nan 8.360 nan 0.000 0.450 88 W N 1.397 122.690 121.300 -0.013 0.000 2.381 88 W HA -0.116 4.544 4.660 -0.000 0.000 0.301 88 W C 1.831 178.349 176.519 -0.002 0.000 1.205 88 W CA 1.141 58.482 57.345 -0.006 0.000 1.285 88 W CB -0.210 29.247 29.460 -0.004 0.000 1.133 88 W HN -0.039 nan 8.180 nan 0.000 0.521 89 L N 0.705 122.032 121.223 0.175 0.000 2.012 89 L HA -0.301 4.039 4.340 -0.000 0.000 0.210 89 L C 2.228 179.018 176.870 -0.134 0.000 1.073 89 L CA 1.637 56.483 54.840 0.009 0.000 0.748 89 L CB -1.222 40.912 42.059 0.124 0.000 0.891 89 L HN -0.004 nan 8.230 nan 0.000 0.431 90 N N -0.152 118.503 118.700 -0.075 0.000 2.205 90 N HA -0.167 4.573 4.740 -0.000 0.000 0.186 90 N C 2.069 177.485 175.510 -0.156 0.000 1.015 90 N CA 1.641 54.633 53.050 -0.096 0.000 0.862 90 N CB -0.410 38.042 38.487 -0.060 0.000 0.986 90 N HN 0.395 nan 8.380 nan 0.000 0.429 91 S N 0.073 115.645 115.700 -0.214 0.000 2.453 91 S HA 0.034 4.503 4.470 -0.000 0.000 0.231 91 S C 1.463 175.855 174.600 -0.347 0.000 1.005 91 S CA 0.435 58.485 58.200 -0.250 0.000 0.949 91 S CB 0.098 63.145 63.200 -0.254 0.000 0.774 91 S HN 0.102 nan 8.310 nan 0.000 0.510 92 R N 0.982 121.188 120.500 -0.491 0.000 2.356 92 R HA 0.328 4.667 4.340 -0.000 0.000 0.234 92 R C 0.397 176.541 176.300 -0.259 0.000 0.929 92 R CA 0.435 56.249 56.100 -0.476 0.000 1.084 92 R CB -0.757 29.070 30.300 -0.790 0.000 1.105 92 R HN 0.460 nan 8.270 nan 0.000 0.515 93 S N 0.661 116.245 115.700 -0.193 0.000 3.587 93 S HA -0.167 4.303 4.470 -0.000 0.000 0.337 93 S C 0.296 174.840 174.600 -0.094 0.000 1.119 93 S CA 0.531 58.659 58.200 -0.120 0.000 0.976 93 S CB -1.461 61.682 63.200 -0.095 0.000 0.922 93 S HN 0.357 nan 8.310 nan 0.000 0.503 94 I N 1.879 122.387 120.570 -0.103 0.000 2.342 94 I HA 0.257 4.427 4.170 -0.000 0.000 0.291 94 I C -2.098 174.008 176.117 -0.018 0.000 1.010 94 I CA -2.421 58.850 61.300 -0.048 0.000 1.308 94 I CB 1.028 39.008 38.000 -0.034 0.000 1.400 94 I HN -0.114 nan 8.210 nan 0.000 0.488 95 P HA -0.010 nan 4.420 nan 0.000 0.261 95 P C -0.586 176.738 177.300 0.040 0.000 1.183 95 P CA 0.141 63.241 63.100 -0.000 0.000 0.761 95 P CB 0.270 32.043 31.700 0.121 0.000 0.785 96 T N 0.996 115.495 114.554 -0.093 0.000 2.918 96 T HA 0.655 5.004 4.350 -0.000 0.000 0.286 96 T C -0.939 173.672 174.700 -0.147 0.000 1.026 96 T CA -0.644 61.470 62.100 0.024 0.000 1.031 96 T CB 0.845 69.731 68.868 0.030 0.000 1.046 96 T HN 0.117 nan 8.240 nan 0.000 0.479 97 Y N -0.070 120.324 120.300 0.157 0.000 2.512 97 Y HA 0.779 5.329 4.550 -0.000 0.000 0.348 97 Y C 0.156 176.190 175.900 0.223 0.000 0.990 97 Y CA -0.989 57.246 58.100 0.224 0.000 1.033 97 Y CB 2.369 41.035 38.460 0.344 0.000 1.259 97 Y HN 1.231 nan 8.280 nan 0.000 0.461 98 A N 0.678 123.650 122.820 0.254 0.000 2.608 98 A HA 0.673 4.993 4.320 -0.000 0.000 0.292 98 A C -0.670 176.517 177.584 -0.661 0.000 1.066 98 A CA -0.572 51.478 52.037 0.022 0.000 0.676 98 A CB 0.798 19.797 19.000 -0.001 0.000 1.277 98 A HN 0.865 nan 8.150 nan 0.000 0.413 99 S N -0.046 115.077 115.700 -0.962 0.000 2.600 99 S HA 0.232 4.701 4.470 -0.000 0.000 0.265 99 S C 0.634 174.821 174.600 -0.689 0.000 1.325 99 S CA 0.581 57.951 58.200 -1.383 0.000 1.002 99 S CB 0.500 63.183 63.200 -0.861 0.000 0.921 99 S HN 0.687 nan 8.310 nan 0.000 0.554 100 E N 0.456 120.308 120.200 -0.580 0.000 2.110 100 E HA -0.118 4.231 4.350 -0.000 0.000 0.193 100 E C 1.827 178.247 176.600 -0.299 0.000 0.988 100 E CA 1.240 57.429 56.400 -0.352 0.000 0.804 100 E CB -0.428 29.111 29.700 -0.269 0.000 0.745 100 E HN 0.616 nan 8.360 nan 0.000 0.458 101 L N 0.500 121.522 121.223 -0.334 0.000 2.056 101 L HA -0.156 4.184 4.340 -0.000 0.000 0.207 101 L C 2.596 179.326 176.870 -0.233 0.000 1.078 101 L CA 1.209 55.884 54.840 -0.275 0.000 0.749 101 L CB -0.703 41.175 42.059 -0.302 0.000 0.901 101 L HN 0.133 nan 8.230 nan 0.000 0.433 102 T N -0.464 113.964 114.554 -0.210 0.000 2.708 102 T HA -0.153 4.197 4.350 -0.000 0.000 0.266 102 T C 1.742 176.374 174.700 -0.113 0.000 1.037 102 T CA 1.468 63.505 62.100 -0.105 0.000 1.146 102 T CB -0.264 68.579 68.868 -0.043 0.000 0.865 102 T HN 0.240 nan 8.240 nan 0.000 0.435 103 N N 0.675 119.284 118.700 -0.152 0.000 2.223 103 N HA -0.082 4.657 4.740 -0.000 0.000 0.185 103 N C 1.880 177.314 175.510 -0.127 0.000 1.016 103 N CA 0.874 53.851 53.050 -0.122 0.000 0.863 103 N CB -0.257 38.147 38.487 -0.139 0.000 0.983 103 N HN 0.393 nan 8.380 nan 0.000 0.429 104 E N 0.509 120.612 120.200 -0.163 0.000 2.107 104 E HA 0.050 4.400 4.350 -0.000 0.000 0.191 104 E C 1.937 178.419 176.600 -0.196 0.000 0.982 104 E CA 0.596 56.899 56.400 -0.161 0.000 0.809 104 E CB -0.199 29.402 29.700 -0.166 0.000 0.756 104 E HN 0.299 nan 8.360 nan 0.000 0.459 105 L N -0.123 120.931 121.223 -0.283 0.000 2.093 105 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 105 L C 2.396 179.096 176.870 -0.284 0.000 1.085 105 L CA 0.757 55.310 54.840 -0.478 0.000 0.755 105 L CB -0.342 41.114 42.059 -1.004 0.000 0.904 105 L HN 0.197 nan 8.230 nan 0.000 0.435 106 L N -0.179 120.977 121.223 -0.112 0.000 2.046 106 L HA -0.248 4.092 4.340 -0.000 0.000 0.208 106 L C 2.730 179.587 176.870 -0.021 0.000 1.077 106 L CA 1.378 56.228 54.840 0.016 0.000 0.747 106 L CB -0.531 41.547 42.059 0.031 0.000 0.896 106 L HN 0.275 nan 8.230 nan 0.000 0.432 107 K N 1.079 121.443 120.400 -0.060 0.000 2.002 107 K HA -0.258 4.062 4.320 -0.000 0.000 0.209 107 K C 2.262 178.830 176.600 -0.052 0.000 1.048 107 K CA 1.749 58.004 56.287 -0.054 0.000 0.930 107 K CB -0.112 32.348 32.500 -0.068 0.000 0.714 107 K HN 0.128 nan 8.250 nan 0.000 0.438 108 K N 0.517 120.869 120.400 -0.081 0.000 2.113 108 K HA -0.205 4.115 4.320 -0.000 0.000 0.208 108 K C 0.893 177.469 176.600 -0.040 0.000 1.047 108 K CA 2.261 58.504 56.287 -0.073 0.000 0.928 108 K CB -0.151 32.281 32.500 -0.114 0.000 0.716 108 K HN 0.106 nan 8.250 nan 0.000 0.446 109 D N -0.620 119.765 120.400 -0.025 0.000 2.349 109 D HA 0.101 4.740 4.640 -0.000 0.000 0.224 109 D C 0.416 176.734 176.300 0.031 0.000 1.029 109 D CA 0.946 54.966 54.000 0.033 0.000 0.879 109 D CB 0.231 41.099 40.800 0.114 0.000 0.906 109 D HN 0.525 nan 8.370 nan 0.000 0.528 110 G N 0.957 109.762 108.800 0.009 0.000 2.198 110 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.260 110 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.260 110 G C 0.188 175.095 174.900 0.012 0.000 1.025 110 G CA 0.220 45.325 45.100 0.007 0.000 0.769 110 G HN 0.145 nan 8.290 nan 0.000 0.507 111 K N -0.484 119.927 120.400 0.018 0.000 2.166 111 K HA 0.656 4.976 4.320 -0.000 0.000 0.245 111 K C 0.529 177.134 176.600 0.008 0.000 0.967 111 K CA -0.988 55.311 56.287 0.020 0.000 0.863 111 K CB 1.988 34.516 32.500 0.045 0.000 1.107 111 K HN 0.047 nan 8.250 nan 0.000 0.436 112 V N 2.617 122.534 119.914 0.005 0.000 2.637 112 V HA 0.003 4.123 4.120 -0.000 0.000 0.296 112 V C 0.581 176.673 176.094 -0.002 0.000 1.046 112 V CA -0.038 62.261 62.300 -0.002 0.000 1.066 112 V CB 0.686 32.508 31.823 -0.000 0.000 0.968 112 V HN 0.572 nan 8.190 nan 0.000 0.483 113 Q N 2.326 122.116 119.800 -0.017 0.000 2.212 113 Q HA 0.664 5.004 4.340 -0.000 0.000 0.238 113 Q C 0.142 176.125 176.000 -0.029 0.000 0.955 113 Q CA -0.584 55.203 55.803 -0.026 0.000 0.906 113 Q CB 1.214 29.925 28.738 -0.046 0.000 1.215 113 Q HN 0.899 nan 8.270 nan 0.000 0.478 114 A N 0.601 123.402 122.820 -0.031 0.000 2.425 114 A HA 0.084 4.404 4.320 -0.000 0.000 0.242 114 A C 0.751 178.287 177.584 -0.080 0.000 1.077 114 A CA -0.102 51.913 52.037 -0.037 0.000 0.781 114 A CB 0.220 19.208 19.000 -0.020 0.000 1.020 114 A HN 0.826 nan 8.150 nan 0.000 0.494 115 T N 1.654 116.140 114.554 -0.114 0.000 2.985 115 T HA 0.011 4.360 4.350 -0.000 0.000 0.266 115 T C 0.612 175.210 174.700 -0.169 0.000 1.076 115 T CA 1.053 63.073 62.100 -0.133 0.000 1.135 115 T CB -0.249 68.531 68.868 -0.146 0.000 0.890 115 T HN 0.666 nan 8.240 nan 0.000 0.480 116 N N 1.482 120.035 118.700 -0.244 0.000 2.258 116 N HA 0.448 5.188 4.740 -0.000 0.000 0.299 116 N C -0.942 174.512 175.510 -0.094 0.000 1.047 116 N CA -0.274 52.645 53.050 -0.219 0.000 0.814 116 N CB 2.441 40.622 38.487 -0.509 0.000 1.413 116 N HN 0.287 nan 8.380 nan 0.000 0.478 117 S N 0.266 115.928 115.700 -0.063 0.000 2.709 117 S HA 0.894 5.364 4.470 -0.000 0.000 0.302 117 S C -0.852 173.672 174.600 -0.127 0.000 1.127 117 S CA -0.695 57.403 58.200 -0.169 0.000 0.905 117 S CB 1.600 64.653 63.200 -0.245 0.000 1.151 117 S HN 0.497 nan 8.310 nan 0.000 0.510 118 F N -1.518 118.267 119.950 -0.276 0.000 2.713 118 F HA 0.882 5.409 4.527 -0.000 0.000 0.311 118 F C -0.622 174.997 175.800 -0.302 0.000 1.141 118 F CA -0.634 57.100 58.000 -0.444 0.000 0.939 118 F CB 1.022 39.303 39.000 -1.199 0.000 1.325 118 F HN 0.944 nan 8.300 nan 0.000 0.453 119 S N -0.098 115.591 115.700 -0.018 0.000 2.794 119 S HA 1.009 5.479 4.470 -0.000 0.000 0.299 119 S C -0.299 174.352 174.600 0.084 0.000 1.179 119 S CA -0.582 57.588 58.200 -0.050 0.000 0.838 119 S CB 1.054 64.186 63.200 -0.113 0.000 1.206 119 S HN 2.733 nan 8.310 nan 0.000 0.523 120 G N -0.815 108.002 108.800 0.029 0.000 2.603 120 G HA2 0.011 3.971 3.960 -0.000 0.000 0.686 120 G HA3 0.011 3.971 3.960 -0.000 0.000 0.686 120 G C 0.147 175.103 174.900 0.094 0.000 1.286 120 G CA -0.331 44.816 45.100 0.077 0.000 0.871 120 G HN 1.402 nan 8.290 nan 0.000 0.568 121 V N 0.473 120.437 119.914 0.084 0.000 2.379 121 V HA 0.089 4.209 4.120 -0.000 0.000 0.245 121 V C 1.186 177.315 176.094 0.058 0.000 1.044 121 V CA 2.393 64.706 62.300 0.021 0.000 1.036 121 V CB -0.775 31.069 31.823 0.036 0.000 0.664 121 V HN 0.824 nan 8.190 nan 0.000 0.453 122 N N -1.023 117.750 118.700 0.122 0.000 2.229 122 N HA 0.557 5.297 4.740 -0.000 0.000 0.298 122 N C -1.354 174.198 175.510 0.070 0.000 1.114 122 N CA -0.622 52.481 53.050 0.088 0.000 0.776 122 N CB 1.748 40.245 38.487 0.016 0.000 1.501 122 N HN 0.178 nan 8.380 nan 0.000 0.474 123 Y N 0.063 120.212 120.300 -0.252 0.000 2.401 123 Y HA 0.450 5.000 4.550 -0.000 0.000 0.330 123 Y C -1.922 173.723 175.900 -0.424 0.000 1.071 123 Y CA -1.286 56.645 58.100 -0.281 0.000 1.049 123 Y CB 1.071 39.302 38.460 -0.381 0.000 1.239 123 Y HN 0.694 nan 8.280 nan 0.000 0.437 124 W N 8.384 129.190 121.300 -0.824 0.000 2.387 124 W HA 0.300 4.960 4.660 -0.000 0.000 0.310 124 W C 0.824 176.740 176.519 -1.005 0.000 1.181 124 W CA -0.548 56.391 57.345 -0.678 0.000 1.333 124 W CB 1.224 30.447 29.460 -0.396 0.000 1.286 124 W HN 0.674 nan 8.180 nan 0.000 0.455 125 L N 4.586 125.491 121.223 -0.531 0.000 2.027 125 L HA 0.076 4.416 4.340 -0.000 0.000 0.206 125 L C 0.409 177.085 176.870 -0.323 0.000 1.074 125 L CA 1.831 56.397 54.840 -0.457 0.000 0.745 125 L CB -0.182 41.654 42.059 -0.371 0.000 0.898 125 L HN 0.084 nan 8.230 nan 0.000 0.433 126 V N 1.527 121.304 119.914 -0.229 0.000 2.443 126 V HA 0.237 4.357 4.120 -0.000 0.000 0.293 126 V C -0.447 175.600 176.094 -0.079 0.000 1.021 126 V CA -1.226 60.952 62.300 -0.204 0.000 0.848 126 V CB 1.333 32.933 31.823 -0.372 0.000 0.998 126 V HN 0.339 nan 8.190 nan 0.000 0.424 127 K N 3.417 123.710 120.400 -0.177 0.000 2.504 127 K HA 0.038 4.358 4.320 -0.000 0.000 0.278 127 K C 0.516 176.733 176.600 -0.638 0.000 1.025 127 K CA 0.631 56.632 56.287 -0.477 0.000 1.093 127 K CB -0.406 31.849 32.500 -0.409 0.000 0.873 127 K HN 0.715 nan 8.250 nan 0.000 0.483 128 N N 1.264 119.115 118.700 -1.414 0.000 2.732 128 N HA -0.258 4.482 4.740 -0.000 0.000 0.250 128 N C -0.260 175.084 175.510 -0.278 0.000 1.097 128 N CA 1.769 54.199 53.050 -1.032 0.000 0.812 128 N CB -0.474 37.648 38.487 -0.609 0.000 1.148 128 N HN 0.729 nan 8.380 nan 0.000 0.572 129 K N -0.753 119.615 120.400 -0.053 0.000 2.556 129 K HA 0.350 4.670 4.320 -0.000 0.000 0.201 129 K C -0.165 176.447 176.600 0.021 0.000 1.423 129 K CA 0.443 56.718 56.287 -0.020 0.000 1.010 129 K CB 1.332 33.760 32.500 -0.120 0.000 1.409 129 K HN 0.081 nan 8.250 nan 0.000 0.538 130 I N 2.261 122.885 120.570 0.090 0.000 2.503 130 I HA 0.206 4.375 4.170 -0.000 0.000 0.282 130 I C -1.098 175.016 176.117 -0.005 0.000 1.059 130 I CA -0.563 60.712 61.300 -0.041 0.000 1.081 130 I CB 2.049 39.901 38.000 -0.247 0.000 1.210 130 I HN 0.067 nan 8.210 nan 0.000 0.450 131 E N 6.041 126.164 120.200 -0.129 0.000 2.191 131 E HA 0.640 4.990 4.350 -0.000 0.000 0.274 131 E C -1.605 174.867 176.600 -0.213 0.000 0.948 131 E CA -0.642 55.472 56.400 -0.476 0.000 0.802 131 E CB 2.405 31.590 29.700 -0.860 0.000 1.137 131 E HN 0.327 nan 8.360 nan 0.000 0.397 132 V N 4.916 124.690 119.914 -0.235 0.000 2.417 132 V HA 0.428 4.548 4.120 -0.000 0.000 0.291 132 V C -0.834 175.321 176.094 0.102 0.000 1.024 132 V CA -0.676 61.598 62.300 -0.044 0.000 0.861 132 V CB 1.000 32.713 31.823 -0.184 0.000 0.985 132 V HN 0.597 nan 8.190 nan 0.000 0.436 133 F N 5.495 125.466 119.950 0.035 0.000 2.529 133 F HA 0.590 5.117 4.527 -0.000 0.000 0.320 133 F C -1.141 174.738 175.800 0.131 0.000 1.118 133 F CA -1.130 56.914 58.000 0.073 0.000 0.915 133 F CB 1.584 40.656 39.000 0.120 0.000 1.161 133 F HN 0.532 nan 8.300 nan 0.000 0.445 134 Y N 9.317 129.165 120.300 -0.753 0.000 2.434 134 Y HA 0.457 5.006 4.550 -0.000 0.000 0.341 134 Y C -1.989 173.330 175.900 -0.968 0.000 0.965 134 Y CA -3.029 54.716 58.100 -0.592 0.000 1.205 134 Y CB 1.130 39.411 38.460 -0.297 0.000 1.121 134 Y HN 0.455 nan 8.280 nan 0.000 0.507 135 P HA 0.221 nan 4.420 nan 0.000 0.240 135 P C 0.195 177.036 177.300 -0.765 0.000 1.190 135 P CA 1.296 63.938 63.100 -0.763 0.000 0.781 135 P CB 0.652 32.055 31.700 -0.495 0.000 0.931 136 G N 0.008 107.991 108.800 -1.362 0.000 2.423 136 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.684 136 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.684 136 G C -3.376 171.243 174.900 -0.468 0.000 1.309 136 G CA -1.056 43.403 45.100 -1.070 0.000 0.950 136 G HN -0.141 nan 8.290 nan 0.000 0.587 137 P HA 0.430 nan 4.420 nan 0.000 0.266 137 P C 0.833 178.067 177.300 -0.110 0.000 1.195 137 P CA 1.343 64.424 63.100 -0.033 0.000 0.768 137 P CB 1.192 32.899 31.700 0.012 0.000 0.838 138 G N 0.859 109.462 108.800 -0.329 0.000 3.454 138 G HA2 -0.029 3.930 3.960 -0.000 0.000 0.162 138 G HA3 -0.029 3.930 3.960 -0.000 0.000 0.162 138 G C 0.831 174.940 174.900 -1.317 0.000 1.223 138 G CA 0.207 44.650 45.100 -1.094 0.000 1.394 138 G HN 0.489 nan 8.290 nan 0.000 0.709 139 H N 1.265 119.171 119.070 -1.940 0.000 2.321 139 H HA 0.021 4.576 4.556 -0.000 0.000 0.295 139 H C 1.312 176.428 175.328 -0.353 0.000 1.102 139 H CA 2.821 58.232 56.048 -1.061 0.000 1.266 139 H CB -0.233 29.156 29.762 -0.622 0.000 1.363 139 H HN 0.611 nan 8.280 nan 0.000 0.492 140 T N -5.378 108.943 114.554 -0.388 0.000 2.838 140 T HA 0.331 4.681 4.350 -0.000 0.000 0.292 140 T C -2.161 172.515 174.700 -0.040 0.000 1.113 140 T CA -1.559 60.442 62.100 -0.166 0.000 1.008 140 T CB 2.028 70.887 68.868 -0.016 0.000 1.259 140 T HN -0.163 nan 8.240 nan 0.000 0.520 141 P HA 0.026 nan 4.420 nan 0.000 0.221 141 P C 0.815 178.193 177.300 0.130 0.000 1.150 141 P CA 0.891 64.018 63.100 0.046 0.000 0.800 141 P CB 0.031 31.723 31.700 -0.012 0.000 0.787 142 D N -1.628 118.847 120.400 0.125 0.000 2.398 142 D HA -0.036 4.604 4.640 -0.000 0.000 0.210 142 D C -0.001 176.441 176.300 0.238 0.000 1.094 142 D CA -0.256 53.813 54.000 0.114 0.000 0.839 142 D CB -1.350 39.466 40.800 0.027 0.000 0.963 142 D HN 0.286 nan 8.370 nan 0.000 0.506 143 N N 1.114 119.965 118.700 0.252 0.000 2.412 143 N HA 0.117 4.857 4.740 -0.000 0.000 0.258 143 N C 0.326 175.967 175.510 0.218 0.000 1.236 143 N CA -0.377 52.801 53.050 0.212 0.000 0.882 143 N CB 1.407 39.971 38.487 0.129 0.000 1.066 143 N HN 0.051 nan 8.380 nan 0.000 0.465 144 V N -0.497 119.535 119.914 0.196 0.000 3.046 144 V HA 0.778 4.897 4.120 -0.000 0.000 0.316 144 V C 0.197 176.361 176.094 0.117 0.000 1.104 144 V CA -0.950 61.458 62.300 0.180 0.000 1.006 144 V CB 1.362 33.358 31.823 0.288 0.000 1.058 144 V HN 0.623 nan 8.190 nan 0.000 0.440 145 V N 0.008 119.987 119.914 0.108 0.000 3.103 145 V HA 0.935 5.054 4.120 -0.000 0.000 0.318 145 V C -0.499 175.688 176.094 0.155 0.000 1.114 145 V CA -0.784 61.568 62.300 0.087 0.000 1.020 145 V CB 1.771 33.574 31.823 -0.033 0.000 1.085 145 V HN 0.922 nan 8.190 nan 0.000 0.446 146 V N 2.273 122.290 119.914 0.171 0.000 2.540 146 V HA 0.476 4.596 4.120 -0.000 0.000 0.302 146 V C -0.889 175.269 176.094 0.107 0.000 1.035 146 V CA -0.329 62.056 62.300 0.141 0.000 0.873 146 V CB 1.752 33.674 31.823 0.164 0.000 0.992 146 V HN 1.053 nan 8.190 nan 0.000 0.428 147 W N 6.683 127.873 121.300 -0.183 0.000 2.632 147 W HA 0.688 5.347 4.660 -0.000 0.000 0.328 147 W C -2.053 174.402 176.519 -0.106 0.000 1.044 147 W CA -0.987 56.213 57.345 -0.241 0.000 1.225 147 W CB 1.796 31.048 29.460 -0.346 0.000 1.396 147 W HN 0.427 nan 8.180 nan 0.000 0.499 148 L N 8.303 129.082 121.223 -0.740 0.000 2.301 148 L HA 0.247 4.586 4.340 -0.000 0.000 0.278 148 L C -1.655 174.572 176.870 -1.072 0.000 1.022 148 L CA -1.887 52.569 54.840 -0.640 0.000 0.854 148 L CB 1.609 43.424 42.059 -0.407 0.000 1.226 148 L HN 0.222 nan 8.230 nan 0.000 0.429 149 P HA -0.208 nan 4.420 nan 0.000 0.215 149 P C 1.374 178.493 177.300 -0.303 0.000 1.153 149 P CA 1.060 63.874 63.100 -0.477 0.000 0.853 149 P CB 0.451 32.165 31.700 0.023 0.000 0.788 150 E N -0.217 119.847 120.200 -0.226 0.000 2.023 150 E HA -0.225 4.125 4.350 -0.000 0.000 0.196 150 E C 1.796 178.299 176.600 -0.162 0.000 1.003 150 E CA 1.156 57.468 56.400 -0.146 0.000 0.809 150 E CB -0.112 29.520 29.700 -0.114 0.000 0.755 150 E HN -0.047 nan 8.360 nan 0.000 0.449 151 R N 0.143 120.511 120.500 -0.221 0.000 2.310 151 R HA 0.042 4.382 4.340 -0.000 0.000 0.202 151 R C 0.125 176.284 176.300 -0.235 0.000 0.933 151 R CA 0.230 56.218 56.100 -0.187 0.000 1.054 151 R CB 0.234 30.435 30.300 -0.164 0.000 0.985 151 R HN 0.160 nan 8.270 nan 0.000 0.489 152 K N 0.319 120.456 120.400 -0.438 0.000 3.117 152 K HA -0.171 4.149 4.320 -0.000 0.000 0.269 152 K C -0.356 175.996 176.600 -0.413 0.000 1.098 152 K CA 0.688 56.674 56.287 -0.502 0.000 0.785 152 K CB -2.260 30.249 32.500 0.015 0.000 1.242 152 K HN 0.272 nan 8.250 nan 0.000 0.491 153 I N 1.067 121.304 120.570 -0.555 0.000 2.336 153 I HA 0.240 4.410 4.170 -0.000 0.000 0.292 153 I C 0.260 176.297 176.117 -0.134 0.000 0.991 153 I CA -1.121 60.044 61.300 -0.224 0.000 1.227 153 I CB 1.139 39.038 38.000 -0.168 0.000 1.366 153 I HN 0.001 nan 8.210 nan 0.000 0.466 154 L N 7.790 129.074 121.223 0.102 0.000 2.280 154 L HA 0.438 4.778 4.340 -0.000 0.000 0.287 154 L C -1.016 175.889 176.870 0.059 0.000 1.023 154 L CA -0.208 54.705 54.840 0.121 0.000 0.819 154 L CB 0.981 43.059 42.059 0.032 0.000 1.212 154 L HN 0.396 nan 8.230 nan 0.000 0.420 155 F N 4.678 124.595 119.950 -0.054 0.000 2.375 155 F HA 0.517 5.043 4.527 -0.000 0.000 0.362 155 F C 1.121 176.896 175.800 -0.040 0.000 1.129 155 F CA -0.360 57.611 58.000 -0.048 0.000 1.154 155 F CB 1.192 40.166 39.000 -0.043 0.000 1.205 155 F HN 0.596 nan 8.300 nan 0.000 0.513 156 G N 3.737 112.161 108.800 -0.627 0.000 2.813 156 G HA2 0.325 4.285 3.960 -0.000 0.000 0.209 156 G HA3 0.325 4.285 3.960 -0.000 0.000 0.209 156 G C 0.989 175.519 174.900 -0.617 0.000 1.150 156 G CA 0.380 45.202 45.100 -0.464 0.000 0.785 156 G HN 1.279 nan 8.290 nan 0.000 0.535 157 G N -0.433 107.552 108.800 -1.360 0.000 2.574 157 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.282 157 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.282 157 G C 1.019 175.641 174.900 -0.464 0.000 1.257 157 G CA 0.427 45.027 45.100 -0.834 0.000 0.956 157 G HN 0.677 nan 8.290 nan 0.000 0.560 158 C N -0.178 118.859 119.300 -0.437 0.000 2.626 158 C HA 0.364 4.824 4.460 -0.000 0.000 0.266 158 C C 2.140 176.917 174.990 -0.356 0.000 1.317 158 C CA 0.927 59.640 59.018 -0.507 0.000 1.716 158 C CB -1.845 25.410 27.740 -0.808 0.000 1.819 158 C HN 0.498 nan 8.230 nan 0.000 0.578 159 F N 1.468 121.246 119.950 -0.287 0.000 2.234 159 F HA 0.261 4.788 4.527 -0.000 0.000 0.296 159 F C 1.168 177.048 175.800 0.133 0.000 1.089 159 F CA 0.892 58.848 58.000 -0.073 0.000 1.343 159 F CB 0.029 38.962 39.000 -0.112 0.000 1.040 159 F HN -0.045 nan 8.300 nan 0.000 0.498 160 I N 3.624 124.321 120.570 0.211 0.000 2.494 160 I HA 0.057 4.227 4.170 -0.000 0.000 0.289 160 I C -0.439 175.678 176.117 0.001 0.000 1.106 160 I CA 0.335 61.702 61.300 0.110 0.000 1.369 160 I CB -0.179 37.821 38.000 0.000 0.000 1.410 160 I HN 0.099 nan 8.210 nan 0.000 0.523 161 K N 9.316 129.692 120.400 -0.040 0.000 2.752 161 K HA 0.277 4.597 4.320 -0.000 0.000 0.199 161 K C -1.929 174.533 176.600 -0.230 0.000 1.069 161 K CA -1.245 54.977 56.287 -0.108 0.000 1.033 161 K CB 2.135 34.584 32.500 -0.085 0.000 1.229 161 K HN 0.269 nan 8.250 nan 0.000 0.572 162 P HA -0.100 nan 4.420 nan 0.000 0.220 162 P C 0.509 177.421 177.300 -0.646 0.000 1.152 162 P CA 1.080 63.835 63.100 -0.576 0.000 0.812 162 P CB 0.253 31.456 31.700 -0.827 0.000 0.792 163 Y N -0.330 119.947 120.300 -0.038 0.000 2.444 163 Y HA 0.536 5.086 4.550 -0.000 0.000 0.249 163 Y C 1.498 177.380 175.900 -0.031 0.000 1.134 163 Y CA 0.047 58.131 58.100 -0.026 0.000 1.261 163 Y CB 0.330 38.789 38.460 -0.002 0.000 1.143 163 Y HN -0.019 nan 8.280 nan 0.000 0.523 164 G N -0.981 107.826 108.800 0.011 0.000 2.404 164 G HA2 0.243 4.203 3.960 -0.000 0.000 0.298 164 G HA3 0.243 4.203 3.960 -0.000 0.000 0.298 164 G C -0.305 174.540 174.900 -0.092 0.000 1.577 164 G CA -0.821 44.271 45.100 -0.012 0.000 0.847 164 G HN 0.028 nan 8.290 nan 0.000 0.598 165 L N 1.116 122.265 121.223 -0.124 0.000 2.395 165 L HA 0.292 4.631 4.340 -0.000 0.000 0.218 165 L C 2.033 178.915 176.870 0.019 0.000 1.130 165 L CA 1.197 55.951 54.840 -0.144 0.000 0.826 165 L CB -0.856 41.044 42.059 -0.264 0.000 0.941 165 L HN 1.388 nan 8.230 nan 0.000 0.451 166 G N 0.805 109.551 108.800 -0.089 0.000 2.512 166 G HA2 -0.314 3.645 3.960 -0.000 0.000 0.254 166 G HA3 -0.314 3.645 3.960 -0.000 0.000 0.254 166 G C -0.049 174.781 174.900 -0.116 0.000 1.199 166 G CA -0.116 44.764 45.100 -0.367 0.000 0.941 166 G HN 0.288 nan 8.290 nan 0.000 0.569 167 N N 1.471 120.109 118.700 -0.104 0.000 2.420 167 N HA 0.301 5.041 4.740 -0.000 0.000 0.262 167 N C 1.403 177.035 175.510 0.203 0.000 1.144 167 N CA -0.084 53.049 53.050 0.138 0.000 0.952 167 N CB 0.471 39.012 38.487 0.089 0.000 1.081 167 N HN 0.484 nan 8.380 nan 0.000 0.480 168 L N 2.791 124.140 121.223 0.210 0.000 2.612 168 L HA 0.159 4.498 4.340 -0.000 0.000 0.230 168 L C 2.175 179.128 176.870 0.139 0.000 1.140 168 L CA -0.075 54.881 54.840 0.193 0.000 0.896 168 L CB -0.154 42.017 42.059 0.187 0.000 1.065 168 L HN 0.582 nan 8.230 nan 0.000 0.447 169 G N 0.262 109.140 108.800 0.129 0.000 2.503 169 G HA2 -0.243 3.716 3.960 -0.000 0.000 0.221 169 G HA3 -0.243 3.716 3.960 -0.000 0.000 0.221 169 G C 0.947 175.914 174.900 0.111 0.000 1.131 169 G CA 0.965 46.132 45.100 0.110 0.000 0.756 169 G HN 0.375 nan 8.290 nan 0.000 0.572 170 D N 0.023 120.488 120.400 0.108 0.000 2.535 170 D HA 0.401 5.041 4.640 -0.000 0.000 0.229 170 D C 1.079 177.388 176.300 0.016 0.000 1.238 170 D CA 0.047 54.117 54.000 0.116 0.000 0.824 170 D CB 0.785 41.747 40.800 0.269 0.000 1.045 170 D HN 0.329 nan 8.370 nan 0.000 0.500 171 A N 1.102 123.927 122.820 0.009 0.000 2.346 171 A HA 0.297 4.617 4.320 -0.000 0.000 0.252 171 A C 0.466 178.076 177.584 0.044 0.000 1.089 171 A CA -0.242 51.790 52.037 -0.009 0.000 0.797 171 A CB 0.509 19.617 19.000 0.180 0.000 1.047 171 A HN 0.050 nan 8.150 nan 0.000 0.494 172 N N 0.907 119.634 118.700 0.046 0.000 2.804 172 N HA 0.162 4.901 4.740 -0.000 0.000 0.251 172 N C 0.107 175.718 175.510 0.169 0.000 1.250 172 N CA -0.457 52.638 53.050 0.075 0.000 0.820 172 N CB 0.622 39.127 38.487 0.031 0.000 1.156 172 N HN 0.445 nan 8.380 nan 0.000 0.512 173 I N 1.892 122.576 120.570 0.189 0.000 2.335 173 I HA -0.158 4.012 4.170 -0.000 0.000 0.251 173 I C 1.933 178.140 176.117 0.151 0.000 1.129 173 I CA 1.390 62.814 61.300 0.206 0.000 1.402 173 I CB 0.205 38.283 38.000 0.130 0.000 1.069 173 I HN 0.441 nan 8.210 nan 0.000 0.424 174 E N 0.330 120.596 120.200 0.109 0.000 2.077 174 E HA -0.160 4.189 4.350 -0.000 0.000 0.193 174 E C 2.219 178.877 176.600 0.096 0.000 0.989 174 E CA 1.506 57.955 56.400 0.082 0.000 0.800 174 E CB -0.420 29.316 29.700 0.060 0.000 0.746 174 E HN 0.576 nan 8.360 nan 0.000 0.452 175 A N 0.439 123.326 122.820 0.112 0.000 2.030 175 A HA -0.084 4.235 4.320 -0.000 0.000 0.215 175 A C 1.890 179.585 177.584 0.185 0.000 1.164 175 A CA 0.281 52.384 52.037 0.110 0.000 0.697 175 A CB -0.701 18.339 19.000 0.067 0.000 0.827 175 A HN 0.295 nan 8.150 nan 0.000 0.457 176 W N 2.102 123.402 121.300 0.000 0.000 2.304 176 W HA -0.167 4.493 4.660 -0.000 0.000 0.315 176 W C -0.933 175.583 176.519 -0.005 0.000 1.233 176 W CA 2.483 59.810 57.345 -0.030 0.000 1.261 176 W CB -1.445 27.946 29.460 -0.116 0.000 1.150 176 W HN 0.336 nan 8.180 nan 0.000 0.494 177 P HA -0.228 nan 4.420 nan 0.000 0.216 177 P C 1.625 179.007 177.300 0.137 0.000 1.150 177 P CA 2.389 65.555 63.100 0.110 0.000 0.837 177 P CB -0.278 31.444 31.700 0.037 0.000 0.786 178 K N 0.216 120.693 120.400 0.128 0.000 2.057 178 K HA -0.070 4.250 4.320 -0.000 0.000 0.206 178 K C 2.226 178.902 176.600 0.127 0.000 1.050 178 K CA 1.573 57.917 56.287 0.096 0.000 0.935 178 K CB -0.304 32.234 32.500 0.064 0.000 0.715 178 K HN -0.037 nan 8.250 nan 0.000 0.439 179 S N 0.684 116.497 115.700 0.188 0.000 2.368 179 S HA -0.127 4.343 4.470 -0.000 0.000 0.225 179 S C 2.028 176.869 174.600 0.402 0.000 1.030 179 S CA 1.247 59.584 58.200 0.228 0.000 0.999 179 S CB -0.239 63.139 63.200 0.297 0.000 0.844 179 S HN 0.539 nan 8.310 nan 0.000 0.459 180 A N 1.561 124.721 122.820 0.565 0.000 1.969 180 A HA -0.059 4.261 4.320 -0.000 0.000 0.218 180 A C 2.071 179.802 177.584 0.245 0.000 1.169 180 A CA 1.248 53.604 52.037 0.532 0.000 0.635 180 A CB -0.351 18.869 19.000 0.366 0.000 0.810 180 A HN 0.203 nan 8.150 nan 0.000 0.445 181 K N -0.049 120.446 120.400 0.159 0.000 2.002 181 K HA -0.119 4.201 4.320 -0.000 0.000 0.209 181 K C 1.921 178.555 176.600 0.057 0.000 1.048 181 K CA 1.688 58.023 56.287 0.080 0.000 0.930 181 K CB -0.905 31.627 32.500 0.054 0.000 0.714 181 K HN 0.394 nan 8.250 nan 0.000 0.438 182 L N 1.301 122.563 121.223 0.065 0.000 2.043 182 L HA -0.179 4.161 4.340 -0.000 0.000 0.212 182 L C 2.328 179.219 176.870 0.035 0.000 1.075 182 L CA 1.535 56.403 54.840 0.047 0.000 0.752 182 L CB -0.770 41.331 42.059 0.070 0.000 0.891 182 L HN 0.234 nan 8.230 nan 0.000 0.432 183 L N -0.062 121.216 121.223 0.090 0.000 2.017 183 L HA -0.225 4.115 4.340 -0.000 0.000 0.208 183 L C 2.609 179.478 176.870 -0.002 0.000 1.073 183 L CA 2.275 57.158 54.840 0.071 0.000 0.745 183 L CB -0.828 41.258 42.059 0.044 0.000 0.894 183 L HN 0.446 nan 8.230 nan 0.000 0.432 184 K N -1.248 119.169 120.400 0.029 0.000 2.097 184 K HA -0.128 4.192 4.320 -0.000 0.000 0.205 184 K C 1.993 178.545 176.600 -0.081 0.000 1.050 184 K CA 1.497 57.782 56.287 -0.002 0.000 0.938 184 K CB -0.063 32.450 32.500 0.022 0.000 0.718 184 K HN 0.379 nan 8.250 nan 0.000 0.442 185 S N 0.946 116.584 115.700 -0.102 0.000 2.368 185 S HA -0.126 4.344 4.470 -0.000 0.000 0.224 185 S C 1.752 176.184 174.600 -0.281 0.000 1.029 185 S CA 1.495 59.606 58.200 -0.149 0.000 0.988 185 S CB -0.173 62.957 63.200 -0.117 0.000 0.838 185 S HN 0.298 nan 8.310 nan 0.000 0.462 186 K N 0.664 120.799 120.400 -0.443 0.000 2.057 186 K HA -0.020 4.300 4.320 -0.000 0.000 0.206 186 K C 0.305 176.260 176.600 -1.076 0.000 1.050 186 K CA 1.309 57.069 56.287 -0.880 0.000 0.935 186 K CB -0.164 31.514 32.500 -1.370 0.000 0.715 186 K HN 0.379 nan 8.250 nan 0.000 0.439 187 Y N -0.714 119.304 120.300 -0.470 0.000 2.734 187 Y HA 0.359 4.908 4.550 -0.000 0.000 0.278 187 Y C 1.384 177.107 175.900 -0.294 0.000 1.108 187 Y CA -0.386 57.396 58.100 -0.530 0.000 1.211 187 Y CB 0.484 38.606 38.460 -0.563 0.000 1.182 187 Y HN 0.112 nan 8.280 nan 0.000 0.547 188 G N 0.757 109.488 108.800 -0.114 0.000 2.470 188 G HA2 -0.263 3.696 3.960 -0.000 0.000 0.220 188 G HA3 -0.263 3.696 3.960 -0.000 0.000 0.220 188 G C 1.605 176.496 174.900 -0.014 0.000 1.121 188 G CA 0.722 45.793 45.100 -0.049 0.000 0.766 188 G HN 0.525 nan 8.290 nan 0.000 0.553 189 K N 0.369 120.747 120.400 -0.036 0.000 2.555 189 K HA 0.444 4.764 4.320 -0.000 0.000 0.193 189 K C 1.054 177.778 176.600 0.208 0.000 1.032 189 K CA 0.410 56.730 56.287 0.053 0.000 1.004 189 K CB 0.021 32.542 32.500 0.036 0.000 0.804 189 K HN 0.160 nan 8.250 nan 0.000 0.496 190 A N 1.926 124.867 122.820 0.201 0.000 2.477 190 A HA 0.101 4.421 4.320 -0.000 0.000 0.246 190 A C 0.487 178.196 177.584 0.208 0.000 1.078 190 A CA -0.357 51.908 52.037 0.379 0.000 0.770 190 A CB 0.488 19.669 19.000 0.303 0.000 1.011 190 A HN 0.330 nan 8.150 nan 0.000 0.494 191 K N 1.079 121.585 120.400 0.176 0.000 2.166 191 K HA 0.246 4.566 4.320 -0.000 0.000 0.201 191 K C -0.253 176.380 176.600 0.056 0.000 1.052 191 K CA 0.833 57.170 56.287 0.083 0.000 0.969 191 K CB 0.022 32.550 32.500 0.046 0.000 0.761 191 K HN 0.676 nan 8.250 nan 0.000 0.459 192 L N 1.008 122.264 121.223 0.056 0.000 2.408 192 L HA 0.394 4.734 4.340 -0.000 0.000 0.268 192 L C -1.202 175.693 176.870 0.041 0.000 0.986 192 L CA -1.029 53.827 54.840 0.027 0.000 0.820 192 L CB 2.483 44.537 42.059 -0.008 0.000 1.303 192 L HN -0.271 nan 8.230 nan 0.000 0.411 193 V N 3.609 123.535 119.914 0.019 0.000 2.409 193 V HA 0.378 4.498 4.120 -0.000 0.000 0.291 193 V C -0.261 175.815 176.094 -0.029 0.000 1.020 193 V CA -0.635 61.665 62.300 -0.000 0.000 0.848 193 V CB 2.151 33.970 31.823 -0.006 0.000 0.990 193 V HN 0.412 nan 8.190 nan 0.000 0.430 194 V N 8.106 127.996 119.914 -0.040 0.000 2.294 194 V HA 0.356 4.476 4.120 -0.000 0.000 0.272 194 V C -2.318 173.676 176.094 -0.166 0.000 1.027 194 V CA -1.719 60.558 62.300 -0.039 0.000 0.823 194 V CB 1.306 33.199 31.823 0.117 0.000 1.030 194 V HN 0.717 nan 8.190 nan 0.000 0.457 195 P HA 0.335 nan 4.420 nan 0.000 0.278 195 P C 0.811 178.048 177.300 -0.106 0.000 1.258 195 P CA -0.246 62.750 63.100 -0.174 0.000 0.811 195 P CB 1.081 32.749 31.700 -0.053 0.000 1.063 196 S N -0.288 115.241 115.700 -0.285 0.000 2.371 196 S HA -0.103 4.367 4.470 -0.000 0.000 0.224 196 S C 0.997 175.317 174.600 -0.467 0.000 1.029 196 S CA 1.217 59.200 58.200 -0.361 0.000 0.978 196 S CB -0.637 62.154 63.200 -0.681 0.000 0.833 196 S HN 0.541 nan 8.310 nan 0.000 0.466 197 H N 0.336 119.371 119.070 -0.059 0.000 2.528 197 H HA 0.431 4.986 4.556 -0.000 0.000 0.282 197 H C 0.212 175.544 175.328 0.006 0.000 1.097 197 H CA 0.076 56.064 56.048 -0.100 0.000 1.121 197 H CB 0.123 29.802 29.762 -0.139 0.000 1.590 197 H HN 0.370 nan 8.280 nan 0.000 0.553 198 S N -0.476 115.352 115.700 0.214 0.000 2.671 198 S HA 0.342 4.812 4.470 -0.000 0.000 0.277 198 S C -0.404 174.358 174.600 0.271 0.000 1.165 198 S CA -1.103 57.245 58.200 0.246 0.000 0.822 198 S CB 2.720 66.061 63.200 0.235 0.000 1.150 198 S HN -0.086 nan 8.310 nan 0.000 0.479 199 E N 0.815 121.133 120.200 0.197 0.000 2.404 199 E HA 0.274 4.624 4.350 -0.000 0.000 0.261 199 E C 0.009 176.611 176.600 0.004 0.000 1.074 199 E CA -0.272 56.171 56.400 0.070 0.000 0.917 199 E CB 0.545 30.291 29.700 0.077 0.000 0.965 199 E HN 0.499 nan 8.360 nan 0.000 0.433 200 V N 1.379 121.241 119.914 -0.087 0.000 2.872 200 V HA 0.324 4.444 4.120 -0.000 0.000 0.307 200 V C 1.008 177.095 176.094 -0.011 0.000 1.072 200 V CA 1.076 63.335 62.300 -0.068 0.000 1.148 200 V CB 0.873 32.641 31.823 -0.091 0.000 0.954 200 V HN 0.799 nan 8.190 nan 0.000 0.490 201 G N 2.780 111.577 108.800 -0.004 0.000 3.021 201 G HA2 0.624 4.583 3.960 -0.000 0.000 0.290 201 G HA3 0.624 4.583 3.960 -0.000 0.000 0.290 201 G C -1.223 173.684 174.900 0.011 0.000 1.291 201 G CA -0.193 44.916 45.100 0.014 0.000 0.834 201 G HN 0.690 nan 8.290 nan 0.000 0.564 202 D N -1.494 118.916 120.400 0.017 0.000 2.627 202 D HA 0.504 5.144 4.640 -0.000 0.000 0.259 202 D C 1.558 177.872 176.300 0.023 0.000 1.164 202 D CA 0.146 54.159 54.000 0.023 0.000 1.087 202 D CB 1.115 41.929 40.800 0.024 0.000 1.217 202 D HN 0.577 nan 8.370 nan 0.000 0.630 203 A N -0.111 122.729 122.820 0.032 0.000 2.076 203 A HA -0.166 4.154 4.320 -0.000 0.000 0.220 203 A C 2.079 179.671 177.584 0.013 0.000 1.160 203 A CA 2.402 54.456 52.037 0.030 0.000 0.653 203 A CB -1.146 17.874 19.000 0.034 0.000 0.801 203 A HN 0.620 nan 8.150 nan 0.000 0.455 204 S N 0.136 115.841 115.700 0.008 0.000 2.440 204 S HA -0.110 4.360 4.470 -0.000 0.000 0.238 204 S C 1.696 176.283 174.600 -0.022 0.000 1.010 204 S CA 1.321 59.520 58.200 -0.003 0.000 0.972 204 S CB -0.755 62.447 63.200 0.003 0.000 0.774 204 S HN 0.526 nan 8.310 nan 0.000 0.501 205 L N 0.394 121.601 121.223 -0.025 0.000 2.265 205 L HA -0.019 4.321 4.340 -0.000 0.000 0.215 205 L C 2.387 179.235 176.870 -0.036 0.000 1.117 205 L CA 0.922 55.727 54.840 -0.059 0.000 0.782 205 L CB -0.697 41.329 42.059 -0.055 0.000 0.914 205 L HN 0.361 nan 8.230 nan 0.000 0.441 206 L N -0.243 120.981 121.223 0.003 0.000 2.109 206 L HA -0.185 4.155 4.340 -0.000 0.000 0.207 206 L C 2.661 179.544 176.870 0.022 0.000 1.086 206 L CA 1.140 56.005 54.840 0.042 0.000 0.760 206 L CB -0.419 41.668 42.059 0.047 0.000 0.910 206 L HN 0.220 nan 8.230 nan 0.000 0.437 207 K N 0.757 121.153 120.400 -0.007 0.000 2.031 207 K HA -0.117 4.203 4.320 -0.000 0.000 0.205 207 K C 2.168 178.738 176.600 -0.050 0.000 1.049 207 K CA 1.038 57.313 56.287 -0.019 0.000 0.939 207 K CB -0.025 32.464 32.500 -0.018 0.000 0.717 207 K HN 0.174 nan 8.250 nan 0.000 0.438 208 L N 0.531 121.708 121.223 -0.078 0.000 2.079 208 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 208 L C 2.345 179.116 176.870 -0.164 0.000 1.081 208 L CA 1.500 56.259 54.840 -0.134 0.000 0.752 208 L CB -0.587 41.344 42.059 -0.213 0.000 0.896 208 L HN 0.283 nan 8.230 nan 0.000 0.433 209 T N 0.039 114.514 114.554 -0.132 0.000 2.777 209 T HA -0.155 4.195 4.350 -0.000 0.000 0.266 209 T C 1.807 176.398 174.700 -0.183 0.000 1.040 209 T CA 1.115 63.122 62.100 -0.156 0.000 1.141 209 T CB -0.187 68.676 68.868 -0.009 0.000 0.868 209 T HN 0.130 nan 8.240 nan 0.000 0.444 210 L N 1.553 122.730 121.223 -0.077 0.000 2.017 210 L HA -0.058 4.282 4.340 -0.000 0.000 0.208 210 L C 2.230 179.024 176.870 -0.128 0.000 1.073 210 L CA 1.842 56.641 54.840 -0.069 0.000 0.745 210 L CB -0.724 41.330 42.059 -0.008 0.000 0.894 210 L HN 0.243 nan 8.230 nan 0.000 0.432 211 E N -0.945 119.186 120.200 -0.115 0.000 2.038 211 E HA -0.257 4.092 4.350 -0.000 0.000 0.195 211 E C 2.153 178.655 176.600 -0.163 0.000 1.000 211 E CA 1.470 57.803 56.400 -0.113 0.000 0.803 211 E CB -0.172 29.476 29.700 -0.087 0.000 0.750 211 E HN 0.538 nan 8.360 nan 0.000 0.448 212 Q N -0.122 119.545 119.800 -0.221 0.000 2.135 212 Q HA -0.141 4.199 4.340 -0.000 0.000 0.204 212 Q C 2.117 177.879 176.000 -0.398 0.000 0.981 212 Q CA 1.430 57.065 55.803 -0.280 0.000 0.856 212 Q CB -0.330 28.213 28.738 -0.324 0.000 0.902 212 Q HN 0.280 nan 8.270 nan 0.000 0.425 213 A N 0.221 122.729 122.820 -0.520 0.000 1.897 213 A HA -0.081 4.239 4.320 -0.000 0.000 0.215 213 A C 2.471 179.882 177.584 -0.288 0.000 1.181 213 A CA 1.232 52.893 52.037 -0.627 0.000 0.620 213 A CB -0.606 17.950 19.000 -0.740 0.000 0.821 213 A HN 0.188 nan 8.150 nan 0.000 0.443 214 V N 0.533 120.331 119.914 -0.192 0.000 2.255 214 V HA -0.315 3.804 4.120 -0.000 0.000 0.247 214 V C 2.561 178.596 176.094 -0.099 0.000 1.051 214 V CA 2.488 64.726 62.300 -0.105 0.000 1.018 214 V CB -0.703 31.075 31.823 -0.076 0.000 0.641 214 V HN 0.714 nan 8.190 nan 0.000 0.445 215 K N 0.177 120.508 120.400 -0.115 0.000 2.113 215 K HA -0.203 4.116 4.320 -0.000 0.000 0.208 215 K C 2.044 178.592 176.600 -0.086 0.000 1.047 215 K CA 1.876 58.109 56.287 -0.090 0.000 0.928 215 K CB -0.594 31.849 32.500 -0.094 0.000 0.716 215 K HN 0.527 nan 8.250 nan 0.000 0.446 216 G N 0.932 109.654 108.800 -0.130 0.000 2.448 216 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.218 216 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.218 216 G C 1.332 176.203 174.900 -0.048 0.000 1.135 216 G CA 0.401 45.441 45.100 -0.099 0.000 0.784 216 G HN 0.280 nan 8.290 nan 0.000 0.543 217 L N 1.354 122.548 121.223 -0.048 0.000 2.056 217 L HA 0.023 4.363 4.340 -0.000 0.000 0.207 217 L C 2.261 179.128 176.870 -0.005 0.000 1.078 217 L CA 1.439 56.273 54.840 -0.009 0.000 0.749 217 L CB -0.732 41.325 42.059 -0.003 0.000 0.901 217 L HN 0.093 nan 8.230 nan 0.000 0.433 218 N N 0.555 119.245 118.700 -0.016 0.000 1.997 218 N HA -0.182 4.558 4.740 -0.000 0.000 0.198 218 N C 0.691 176.199 175.510 -0.003 0.000 1.070 218 N CA 1.546 54.590 53.050 -0.009 0.000 0.864 218 N CB -0.880 37.597 38.487 -0.015 0.000 1.066 218 N HN 0.649 nan 8.380 nan 0.000 0.425 219 E N 0.000 120.196 120.200 -0.007 0.000 2.725 219 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 219 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 219 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 219 E HN 0.000 nan 8.360 nan 0.000 0.440