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 1mhe_1_A DATA FIRST_RESID 2 DATA SEQUENCE SHSLKYFHTS VSRPGRGEPR FISVGYVDDT QFVRFDNDAA SPRMVPRAPW DATA SEQUENCE MEQEGSEYWD RETRSARDTA QIFRVNLRTL RGYYNQSEAG SHTLQWMHGc DATA SEQUENCE ELGPDRRFLR GYEQFAYDGK DYLTLNEDLR SWTAVDTAAQ ISEQKSNDAS DATA SEQUENCE EAEHQRAYLE DTcVEWLHKY LEKGKETLLH LEPPKTHVTH HPISDHEATL DATA SEQUENCE RcWALGFYPA EITLTWQQDG EGHTQDTELV ETRPAGDGTF QKWAAVVVPS DATA SEQUENCE GEEQRYTcHV QHEGLPEPVT LRW 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.217 174.600 -0.638 0.000 1.055 2 S CA 0.000 57.954 58.200 -0.410 0.000 1.107 2 S CB 0.000 63.061 63.200 -0.231 0.000 0.593 3 H N 4.196 123.241 119.070 -0.042 0.000 2.941 3 H HA 0.770 nan 4.556 nan 0.000 0.344 3 H C -1.939 173.380 175.328 -0.015 0.000 1.235 3 H CA -1.114 54.919 56.048 -0.026 0.000 1.149 3 H CB 4.186 33.926 29.762 -0.037 0.000 1.885 3 H HN -0.098 8.092 8.280 -0.150 0.000 0.558 4 S N -1.843 113.955 115.700 0.163 0.000 2.565 4 S HA 0.663 nan 4.470 nan 0.000 0.269 4 S C -2.256 172.420 174.600 0.126 0.000 1.153 4 S CA -0.790 57.477 58.200 0.112 0.000 0.835 4 S CB 2.956 66.223 63.200 0.112 0.000 1.122 4 S HN 0.475 9.128 8.310 0.210 -0.216 0.462 5 L N 1.329 122.620 121.223 0.114 0.000 2.372 5 L HA 0.686 nan 4.340 nan 0.000 0.274 5 L C -2.663 174.264 176.870 0.095 0.000 0.988 5 L CA -0.458 54.468 54.840 0.144 0.000 0.833 5 L CB 2.603 44.799 42.059 0.229 0.000 1.236 5 L HN 0.261 8.540 8.230 0.082 0.000 0.410 6 K N 3.368 123.777 120.400 0.016 0.000 2.502 6 K HA 0.735 nan 4.320 nan 0.000 0.257 6 K C -1.961 174.365 176.600 -0.457 0.000 0.938 6 K CA -1.502 54.680 56.287 -0.175 0.000 0.819 6 K CB 3.440 35.841 32.500 -0.164 0.000 1.333 6 K HN 0.536 8.826 8.250 0.066 0.000 0.434 7 Y N -1.577 118.234 120.300 -0.814 0.000 2.587 7 Y HA 0.703 nan 4.550 nan 0.000 0.337 7 Y C -1.043 174.034 175.900 -1.372 0.000 1.065 7 Y CA -1.588 55.982 58.100 -0.883 0.000 1.126 7 Y CB 4.434 42.337 38.460 -0.927 0.000 1.279 7 Y HN 0.183 8.035 8.280 -0.714 0.000 0.489 8 F N -1.846 117.851 119.950 -0.422 0.000 2.745 8 F HA 0.385 nan 4.527 nan 0.000 0.343 8 F C -1.285 174.299 175.800 -0.360 0.000 1.196 8 F CA -0.865 56.954 58.000 -0.303 0.000 1.021 8 F CB 1.954 40.892 39.000 -0.103 0.000 1.297 8 F HN 0.234 8.397 8.300 -0.228 0.000 0.486 9 H N 3.774 122.905 119.070 0.103 0.000 2.463 9 H HA 0.662 nan 4.556 nan 0.000 0.332 9 H C -0.890 174.516 175.328 0.130 0.000 1.127 9 H CA -1.340 54.734 56.048 0.042 0.000 1.238 9 H CB 2.416 32.311 29.762 0.222 0.000 1.478 9 H HN 0.890 9.224 8.280 0.089 0.000 0.499 10 T N 4.392 118.962 114.554 0.026 0.000 2.916 10 T HA 0.561 nan 4.350 nan 0.000 0.298 10 T C -2.077 172.674 174.700 0.085 0.000 1.031 10 T CA -0.119 62.047 62.100 0.110 0.000 0.993 10 T CB 2.848 71.742 68.868 0.042 0.000 1.045 10 T HN 0.564 8.610 8.240 -0.323 0.000 0.454 11 S N 3.501 119.368 115.700 0.279 0.000 2.571 11 S HA 0.834 nan 4.470 nan 0.000 0.284 11 S C -2.372 172.355 174.600 0.211 0.000 1.128 11 S CA -1.672 56.742 58.200 0.356 0.000 0.970 11 S CB 1.679 65.253 63.200 0.624 0.000 1.039 11 S HN 0.406 8.880 8.310 0.274 0.000 0.485 12 V N 6.095 126.109 119.914 0.166 0.000 2.531 12 V HA 0.648 nan 4.120 nan 0.000 0.301 12 V C -1.334 174.816 176.094 0.094 0.000 1.034 12 V CA -1.601 60.755 62.300 0.094 0.000 0.865 12 V CB 3.215 35.070 31.823 0.054 0.000 0.995 12 V HN 0.894 9.090 8.190 0.191 0.108 0.424 13 S N 6.339 122.084 115.700 0.076 0.000 2.580 13 S HA 0.478 nan 4.470 nan 0.000 0.274 13 S C -0.330 174.295 174.600 0.043 0.000 1.329 13 S CA 0.178 58.423 58.200 0.075 0.000 1.036 13 S CB 0.959 64.217 63.200 0.098 0.000 0.919 13 S HN 0.484 8.832 8.310 0.062 0.000 0.515 14 R N 4.243 124.771 120.500 0.046 0.000 2.483 14 R HA 0.467 nan 4.340 nan 0.000 0.303 14 R C -2.172 174.147 176.300 0.031 0.000 0.987 14 R CA -1.854 54.263 56.100 0.029 0.000 0.881 14 R CB 0.730 31.049 30.300 0.033 0.000 1.177 14 R HN 0.419 8.724 8.270 0.058 0.000 0.451 15 P HA -0.097 nan 4.420 nan 0.000 0.213 15 P C 0.903 178.217 177.300 0.022 0.000 1.170 15 P CA 0.932 64.048 63.100 0.027 0.000 0.889 15 P CB 0.543 32.256 31.700 0.021 0.000 0.782 16 G N -0.468 108.342 108.800 0.017 0.000 2.414 16 G HA2 -0.268 nan 3.960 nan 0.000 0.215 16 G HA3 -0.268 nan 3.960 nan 0.000 0.215 16 G C 1.288 176.198 174.900 0.016 0.000 1.188 16 G CA 1.236 46.345 45.100 0.015 0.000 0.783 16 G HN 0.342 8.640 8.290 0.013 0.000 0.537 17 R N 1.986 122.497 120.500 0.018 0.000 2.386 17 R HA 0.016 nan 4.340 nan 0.000 0.216 17 R C 0.336 176.652 176.300 0.026 0.000 1.119 17 R CA -1.762 54.350 56.100 0.021 0.000 1.158 17 R CB -1.647 28.666 30.300 0.021 0.000 1.057 17 R HN 0.135 8.416 8.270 0.018 0.000 0.489 18 G N -0.715 108.100 108.800 0.026 0.000 2.622 18 G HA2 -0.411 nan 3.960 nan 0.000 0.307 18 G HA3 -0.411 nan 3.960 nan 0.000 0.307 18 G C -1.551 173.372 174.900 0.038 0.000 1.226 18 G CA -0.222 44.895 45.100 0.028 0.000 0.997 18 G HN -0.829 7.366 8.290 0.023 0.109 0.551 19 E N 2.754 122.978 120.200 0.039 0.000 2.765 19 E HA -0.053 nan 4.350 nan 0.000 0.256 19 E C -1.319 175.325 176.600 0.073 0.000 0.935 19 E CA -1.486 54.945 56.400 0.052 0.000 0.954 19 E CB 0.297 30.026 29.700 0.048 0.000 0.908 19 E HN 0.073 8.453 8.360 0.033 0.000 0.500 20 P HA -0.039 nan 4.420 nan 0.000 0.268 20 P C -1.532 175.867 177.300 0.164 0.000 1.205 20 P CA -0.021 63.153 63.100 0.122 0.000 0.771 20 P CB 0.832 32.617 31.700 0.143 0.000 0.858 21 R N 1.460 122.053 120.500 0.155 0.000 2.537 21 R HA 0.015 nan 4.340 nan 0.000 0.280 21 R C -1.184 175.283 176.300 0.278 0.000 1.058 21 R CA -0.632 55.574 56.100 0.176 0.000 1.057 21 R CB 0.762 31.128 30.300 0.110 0.000 0.973 21 R HN 0.214 8.558 8.270 0.123 0.000 0.438 22 F N 5.874 125.912 119.950 0.146 0.000 2.569 22 F HA 0.707 nan 4.527 nan 0.000 0.312 22 F C -2.523 173.417 175.800 0.234 0.000 1.109 22 F CA -1.065 57.039 58.000 0.175 0.000 0.919 22 F CB 4.119 43.200 39.000 0.135 0.000 1.211 22 F HN 0.108 8.951 8.300 0.352 -0.333 0.446 23 I N 5.493 125.669 120.570 -0.657 0.000 2.656 23 I HA 0.459 nan 4.170 nan 0.000 0.292 23 I C -2.191 173.648 176.117 -0.463 0.000 1.144 23 I CA -0.667 60.446 61.300 -0.311 0.000 1.038 23 I CB 4.292 42.224 38.000 -0.114 0.000 1.244 23 I HN 0.801 8.407 8.210 -1.006 0.000 0.420 24 S N 5.181 120.818 115.700 -0.105 0.000 2.526 24 S HA 0.824 nan 4.470 nan 0.000 0.293 24 S C -2.077 172.537 174.600 0.024 0.000 1.092 24 S CA -1.290 56.887 58.200 -0.039 0.000 0.980 24 S CB 2.234 65.546 63.200 0.186 0.000 1.048 24 S HN 0.535 8.816 8.310 0.132 0.108 0.483 25 V N -2.583 117.326 119.914 -0.008 0.000 2.888 25 V HA 0.888 nan 4.120 nan 0.000 0.309 25 V C -2.079 173.947 176.094 -0.113 0.000 1.114 25 V CA -2.840 59.424 62.300 -0.060 0.000 0.940 25 V CB 3.829 35.630 31.823 -0.036 0.000 1.021 25 V HN -0.111 8.047 8.190 -0.052 0.000 0.426 26 G N 2.431 110.940 108.800 -0.484 0.000 2.453 26 G HA2 0.935 nan 3.960 nan 0.000 0.323 26 G HA3 0.935 nan 3.960 nan 0.000 0.323 26 G C -2.868 171.755 174.900 -0.462 0.000 1.198 26 G CA -1.829 42.743 45.100 -0.881 0.000 0.959 26 G HN -0.098 7.857 8.290 -0.558 0.000 0.482 27 Y N 0.008 120.293 120.300 -0.025 0.000 2.553 27 Y HA 0.606 nan 4.550 nan 0.000 0.347 27 Y C -1.440 174.622 175.900 0.269 0.000 1.019 27 Y CA -1.008 57.261 58.100 0.281 0.000 1.032 27 Y CB 5.229 43.835 38.460 0.244 0.000 1.284 27 Y HN 0.464 8.729 8.280 -0.025 0.000 0.466 28 V N 2.086 122.254 119.914 0.422 0.000 2.443 28 V HA 0.373 nan 4.120 nan 0.000 0.293 28 V C -0.447 175.819 176.094 0.286 0.000 1.021 28 V CA -1.053 61.370 62.300 0.206 0.000 0.848 28 V CB 0.224 32.057 31.823 0.016 0.000 0.998 28 V HN 0.518 9.012 8.190 0.508 0.000 0.424 29 D N 7.253 127.797 120.400 0.240 0.000 3.845 29 D HA -0.444 nan 4.640 nan 0.000 0.144 29 D C 0.043 176.492 176.300 0.248 0.000 0.889 29 D CA 2.921 57.051 54.000 0.217 0.000 1.096 29 D CB -0.602 40.348 40.800 0.249 0.000 0.515 29 D HN 0.501 8.994 8.370 0.205 0.000 0.525 30 D N 0.610 121.192 120.400 0.303 0.000 2.358 30 D HA 0.197 nan 4.640 nan 0.000 0.224 30 D C -0.564 176.109 176.300 0.622 0.000 1.123 30 D CA 0.029 54.254 54.000 0.375 0.000 0.833 30 D CB 0.428 41.384 40.800 0.260 0.000 0.946 30 D HN 0.019 8.586 8.370 0.328 0.000 0.505 31 T N 3.571 118.492 114.554 0.611 0.000 2.786 31 T HA 0.306 nan 4.350 nan 0.000 0.283 31 T C -1.647 173.298 174.700 0.407 0.000 0.992 31 T CA -0.596 61.810 62.100 0.510 0.000 0.954 31 T CB 1.521 70.646 68.868 0.428 0.000 0.934 31 T HN 0.106 8.483 8.240 0.545 0.190 0.440 32 Q N 7.828 127.652 119.800 0.041 0.000 2.314 32 Q HA 0.012 nan 4.340 nan 0.000 0.258 32 Q C -0.505 175.434 176.000 -0.102 0.000 0.954 32 Q CA 0.640 56.102 55.803 -0.569 0.000 0.890 32 Q CB 0.756 29.050 28.738 -0.741 0.000 1.210 32 Q HN 0.617 8.968 8.270 0.135 0.000 0.410 33 F N 1.366 121.122 119.950 -0.324 0.000 2.778 33 F HA 0.389 nan 4.527 nan 0.000 0.314 33 F C -2.027 173.614 175.800 -0.264 0.000 1.073 33 F CA -0.689 57.119 58.000 -0.320 0.000 1.218 33 F CB 2.235 41.004 39.000 -0.385 0.000 1.037 33 F HN 0.361 8.504 8.300 -0.262 0.000 0.594 34 V N -5.917 113.525 119.914 -0.786 0.000 3.181 34 V HA 0.894 nan 4.120 nan 0.000 0.307 34 V C -2.442 173.468 176.094 -0.307 0.000 1.310 34 V CA -2.158 59.888 62.300 -0.422 0.000 1.067 34 V CB 3.796 35.387 31.823 -0.387 0.000 1.081 34 V HN -0.959 6.592 8.190 -1.065 0.000 0.453 35 R N -3.901 116.551 120.500 -0.080 0.000 2.825 35 R HA 0.634 nan 4.340 nan 0.000 0.274 35 R C -3.227 173.151 176.300 0.130 0.000 1.026 35 R CA 0.327 56.421 56.100 -0.010 0.000 0.867 35 R CB 3.539 33.791 30.300 -0.080 0.000 1.268 35 R HN 0.164 8.453 8.270 0.032 0.000 0.491 36 F N 0.962 120.924 119.950 0.019 0.000 2.569 36 F HA 0.464 nan 4.527 nan 0.000 0.312 36 F C -2.694 173.142 175.800 0.060 0.000 1.109 36 F CA -1.655 56.389 58.000 0.073 0.000 0.919 36 F CB 4.109 43.203 39.000 0.156 0.000 1.211 36 F HN 0.790 9.123 8.300 0.222 0.100 0.446 37 D N 6.249 126.432 120.400 -0.361 0.000 2.890 37 D HA 0.260 nan 4.640 nan 0.000 0.233 37 D C -0.144 175.993 176.300 -0.272 0.000 1.306 37 D CA -0.880 53.063 54.000 -0.095 0.000 0.929 37 D CB 3.170 43.922 40.800 -0.079 0.000 1.512 37 D HN 0.244 8.085 8.370 -0.881 0.000 0.568 38 N N 6.167 124.919 118.700 0.087 0.000 2.494 38 N HA -0.182 nan 4.740 nan 0.000 0.182 38 N C 0.563 176.082 175.510 0.015 0.000 1.076 38 N CA 1.333 54.429 53.050 0.077 0.000 0.908 38 N CB 0.254 38.929 38.487 0.313 0.000 0.967 38 N HN 0.095 8.683 8.380 0.346 0.000 0.449 39 D N -0.778 119.627 120.400 0.008 0.000 2.342 39 D HA 0.072 nan 4.640 nan 0.000 0.221 39 D C -1.109 175.167 176.300 -0.041 0.000 1.101 39 D CA -0.042 53.955 54.000 -0.004 0.000 0.837 39 D CB 0.206 41.015 40.800 0.015 0.000 0.938 39 D HN 0.297 8.954 8.370 0.031 -0.269 0.508 40 A N -1.088 121.681 122.820 -0.085 0.000 2.264 40 A HA 0.140 nan 4.320 nan 0.000 0.304 40 A C -0.212 177.316 177.584 -0.092 0.000 1.100 40 A CA -0.376 51.602 52.037 -0.099 0.000 0.839 40 A CB 1.376 20.288 19.000 -0.147 0.000 1.121 40 A HN -0.629 7.364 8.150 -0.116 0.088 0.496 41 A N 0.946 123.717 122.820 -0.080 0.000 1.908 41 A HA -0.108 nan 4.320 nan 0.000 0.218 41 A C 0.737 178.273 177.584 -0.081 0.000 1.181 41 A CA 2.092 54.089 52.037 -0.067 0.000 0.627 41 A CB -0.088 18.875 19.000 -0.060 0.000 0.818 41 A HN 0.603 8.706 8.150 -0.078 0.000 0.445 42 S N -0.148 115.487 115.700 -0.108 0.000 2.543 42 S HA 0.241 nan 4.470 nan 0.000 0.299 42 S C -2.239 172.246 174.600 -0.191 0.000 1.125 42 S CA -2.868 55.259 58.200 -0.121 0.000 1.098 42 S CB 0.364 63.492 63.200 -0.120 0.000 1.063 42 S HN -0.262 7.976 8.310 -0.115 0.002 0.493 43 P HA 0.055 nan 4.420 nan 0.000 0.235 43 P C -2.122 174.981 177.300 -0.328 0.000 1.765 43 P CA -0.249 62.670 63.100 -0.302 0.000 1.034 43 P CB -1.302 30.333 31.700 -0.108 0.000 1.984 44 R N -4.130 116.121 120.500 -0.416 0.000 2.716 44 R HA 0.428 nan 4.340 nan 0.000 0.271 44 R C -1.689 174.586 176.300 -0.041 0.000 1.028 44 R CA -2.125 53.906 56.100 -0.115 0.000 0.883 44 R CB 1.938 32.263 30.300 0.042 0.000 1.250 44 R HN -0.089 7.857 8.270 -0.465 0.045 0.465 45 M N 1.469 121.252 119.600 0.305 0.000 2.246 45 M HA -0.131 nan 4.480 nan 0.000 0.350 45 M C -0.600 175.885 176.300 0.308 0.000 1.406 45 M CA 0.637 56.179 55.300 0.403 0.000 1.089 45 M CB -0.036 32.868 32.600 0.508 0.000 1.782 45 M HN -0.186 8.339 8.290 0.392 0.000 0.457 46 V N 2.068 122.053 119.914 0.119 0.000 3.040 46 V HA 0.744 nan 4.120 nan 0.000 0.312 46 V C -2.789 173.209 176.094 -0.159 0.000 1.115 46 V CA -4.684 57.471 62.300 -0.240 0.000 0.998 46 V CB 2.316 34.001 31.823 -0.231 0.000 1.042 46 V HN 0.638 8.909 8.190 0.136 0.000 0.433 47 P HA 0.556 nan 4.420 nan 0.000 0.279 47 P C -1.186 176.015 177.300 -0.164 0.000 1.252 47 P CA -0.293 62.728 63.100 -0.132 0.000 0.811 47 P CB 1.103 32.677 31.700 -0.210 0.000 1.035 48 R N -1.660 118.742 120.500 -0.164 0.000 2.541 48 R HA 0.328 nan 4.340 nan 0.000 0.332 48 R C -0.877 175.324 176.300 -0.165 0.000 0.951 48 R CA -1.438 54.565 56.100 -0.162 0.000 1.136 48 R CB 2.014 32.208 30.300 -0.176 0.000 1.449 48 R HN 0.522 8.619 8.270 -0.165 0.074 0.531 49 A N 0.322 122.990 122.820 -0.254 0.000 2.398 49 A HA 0.612 nan 4.320 nan 0.000 0.301 49 A C -2.335 175.023 177.584 -0.376 0.000 1.041 49 A CA -2.042 49.793 52.037 -0.337 0.000 0.711 49 A CB 1.168 19.797 19.000 -0.618 0.000 1.240 49 A HN -0.785 7.147 8.150 -0.273 0.054 0.420 50 P HA -0.192 nan 4.420 nan 0.000 0.216 50 P C 0.245 177.562 177.300 0.028 0.000 1.153 50 P CA 2.435 65.514 63.100 -0.034 0.000 0.858 50 P CB -0.093 31.642 31.700 0.058 0.000 0.789 51 W N -6.675 114.657 121.300 0.054 0.000 2.747 51 W HA -0.086 nan 4.660 nan 0.000 0.244 51 W C -0.207 176.377 176.519 0.109 0.000 1.270 51 W CA 1.190 58.572 57.345 0.063 0.000 1.333 51 W CB -1.548 27.938 29.460 0.042 0.000 1.139 51 W HN 0.188 8.442 8.180 0.150 0.016 0.662 52 M N -1.259 118.263 119.600 -0.130 0.000 2.545 52 M HA 0.070 nan 4.480 nan 0.000 0.264 52 M C 1.523 177.925 176.300 0.170 0.000 1.155 52 M CA -0.672 54.623 55.300 -0.007 0.000 1.162 52 M CB -0.154 32.405 32.600 -0.068 0.000 1.330 52 M HN -0.324 7.590 8.290 -0.295 0.199 0.479 53 E N 0.177 120.426 120.200 0.082 0.000 2.253 53 E HA -0.381 nan 4.350 nan 0.000 0.202 53 E C 1.331 178.009 176.600 0.130 0.000 1.014 53 E CA 2.680 59.124 56.400 0.072 0.000 0.823 53 E CB -0.539 29.162 29.700 0.002 0.000 0.736 53 E HN -0.556 7.705 8.360 0.006 0.103 0.478 54 Q N -3.102 116.786 119.800 0.147 0.000 2.239 54 Q HA -0.061 nan 4.340 nan 0.000 0.219 54 Q C -0.354 175.744 176.000 0.163 0.000 0.901 54 Q CA -0.363 55.523 55.803 0.138 0.000 0.949 54 Q CB -0.932 27.876 28.738 0.116 0.000 1.038 54 Q HN -0.082 8.228 8.270 0.150 0.051 0.458 55 E N 0.941 121.286 120.200 0.242 0.000 2.231 55 E HA 0.154 nan 4.350 nan 0.000 0.277 55 E C 0.499 177.290 176.600 0.318 0.000 0.999 55 E CA -0.863 55.670 56.400 0.222 0.000 0.827 55 E CB 1.389 31.125 29.700 0.060 0.000 1.101 55 E HN -0.694 7.742 8.360 0.310 0.110 0.393 56 G N 1.870 110.808 108.800 0.230 0.000 2.664 56 G HA2 -0.076 nan 3.960 nan 0.000 0.242 56 G HA3 -0.076 nan 3.960 nan 0.000 0.242 56 G C 0.110 175.217 174.900 0.345 0.000 1.225 56 G CA -0.327 44.921 45.100 0.246 0.000 0.849 56 G HN 0.167 8.558 8.290 0.170 0.000 0.581 57 S N 0.189 116.061 115.700 0.288 0.000 2.474 57 S HA -0.313 nan 4.470 nan 0.000 0.235 57 S C 2.053 176.800 174.600 0.245 0.000 0.997 57 S CA 2.429 60.812 58.200 0.306 0.000 0.949 57 S CB 0.238 63.559 63.200 0.200 0.000 0.766 57 S HN 0.248 8.688 8.310 0.217 0.000 0.517 58 E N 1.738 122.054 120.200 0.192 0.000 2.051 58 E HA -0.283 nan 4.350 nan 0.000 0.192 58 E C 1.355 178.021 176.600 0.110 0.000 0.991 58 E CA 3.038 59.521 56.400 0.137 0.000 0.799 58 E CB -0.350 29.429 29.700 0.131 0.000 0.748 58 E HN 0.239 8.675 8.360 0.193 0.040 0.449 59 Y N 0.179 120.467 120.300 -0.019 0.000 2.036 59 Y HA -0.475 nan 4.550 nan 0.000 0.273 59 Y C 1.619 177.351 175.900 -0.280 0.000 1.135 59 Y CA 3.341 61.316 58.100 -0.208 0.000 1.106 59 Y CB -0.166 38.069 38.460 -0.374 0.000 0.976 59 Y HN -0.887 7.548 8.280 0.258 0.000 0.483 60 W N -4.646 116.824 121.300 0.283 0.000 2.325 60 W HA -0.462 nan 4.660 nan 0.000 0.299 60 W C 2.477 179.018 176.519 0.036 0.000 1.215 60 W CA 3.279 60.717 57.345 0.153 0.000 1.244 60 W CB -0.399 29.168 29.460 0.179 0.000 1.140 60 W HN -0.568 7.623 8.180 0.019 0.000 0.523 61 D N -1.319 119.196 120.400 0.192 0.000 2.097 61 D HA -0.234 nan 4.640 nan 0.000 0.197 61 D C 2.538 178.844 176.300 0.011 0.000 0.984 61 D CA 3.330 57.396 54.000 0.110 0.000 0.826 61 D CB -0.784 40.075 40.800 0.097 0.000 0.973 61 D HN -0.267 8.215 8.370 0.214 0.016 0.460 62 R N 0.155 120.616 120.500 -0.065 0.000 2.080 62 R HA -0.399 nan 4.340 nan 0.000 0.236 62 R C 2.178 178.362 176.300 -0.194 0.000 1.137 62 R CA 3.094 59.114 56.100 -0.133 0.000 0.943 62 R CB -0.129 30.067 30.300 -0.175 0.000 0.846 62 R HN 0.074 8.311 8.270 -0.055 0.000 0.431 63 E N -2.270 117.740 120.200 -0.317 0.000 2.058 63 E HA -0.289 nan 4.350 nan 0.000 0.194 63 E C 2.483 179.028 176.600 -0.091 0.000 0.997 63 E CA 2.934 59.158 56.400 -0.293 0.000 0.801 63 E CB -0.532 28.907 29.700 -0.434 0.000 0.746 63 E HN 0.214 8.311 8.360 -0.438 0.000 0.450 64 T N 2.803 117.380 114.554 0.039 0.000 2.778 64 T HA -0.310 nan 4.350 nan 0.000 0.269 64 T C 2.249 176.967 174.700 0.030 0.000 1.050 64 T CA 4.566 66.758 62.100 0.153 0.000 1.137 64 T CB -0.736 68.254 68.868 0.205 0.000 0.860 64 T HN -0.002 8.263 8.240 0.043 0.000 0.468 65 R N 1.162 121.642 120.500 -0.035 0.000 2.061 65 R HA -0.374 nan 4.340 nan 0.000 0.230 65 R C 2.024 178.231 176.300 -0.155 0.000 1.140 65 R CA 3.948 60.002 56.100 -0.078 0.000 0.940 65 R CB -0.126 30.132 30.300 -0.071 0.000 0.839 65 R HN -0.187 7.956 8.270 -0.034 0.106 0.429 66 S N 0.475 116.068 115.700 -0.178 0.000 2.381 66 S HA -0.459 nan 4.470 nan 0.000 0.230 66 S C 2.036 176.456 174.600 -0.301 0.000 1.052 66 S CA 3.239 61.304 58.200 -0.225 0.000 1.068 66 S CB -0.263 62.795 63.200 -0.237 0.000 0.918 66 S HN -0.456 7.757 8.310 -0.161 0.000 0.448 67 A N 0.682 123.302 122.820 -0.334 0.000 1.851 67 A HA -0.336 nan 4.320 nan 0.000 0.216 67 A C 1.821 178.948 177.584 -0.762 0.000 1.195 67 A CA 3.075 54.762 52.037 -0.583 0.000 0.622 67 A CB -0.841 17.674 19.000 -0.808 0.000 0.831 67 A HN 0.061 8.066 8.150 -0.247 -0.003 0.444 68 R N -1.687 118.497 120.500 -0.527 0.000 2.083 68 R HA -0.454 nan 4.340 nan 0.000 0.237 68 R C 2.470 178.544 176.300 -0.375 0.000 1.137 68 R CA 3.689 59.562 56.100 -0.378 0.000 0.951 68 R CB -0.291 29.934 30.300 -0.125 0.000 0.851 68 R HN -0.126 7.928 8.270 -0.359 0.000 0.434 69 D N -1.009 119.210 120.400 -0.303 0.000 2.116 69 D HA -0.264 nan 4.640 nan 0.000 0.193 69 D C 2.450 178.540 176.300 -0.352 0.000 0.998 69 D CA 3.379 57.223 54.000 -0.260 0.000 0.836 69 D CB -0.516 40.163 40.800 -0.203 0.000 0.951 69 D HN 0.263 8.474 8.370 -0.265 0.000 0.449 70 T N 2.114 116.379 114.554 -0.482 0.000 2.720 70 T HA -0.299 nan 4.350 nan 0.000 0.268 70 T C 1.766 175.911 174.700 -0.925 0.000 1.037 70 T CA 4.516 66.220 62.100 -0.660 0.000 1.144 70 T CB -0.548 67.889 68.868 -0.718 0.000 0.864 70 T HN -0.042 7.922 8.240 -0.459 0.001 0.444 71 A N 0.793 122.921 122.820 -1.153 0.000 1.940 71 A HA -0.356 nan 4.320 nan 0.000 0.219 71 A C 2.200 179.533 177.584 -0.418 0.000 1.176 71 A CA 3.136 54.508 52.037 -1.107 0.000 0.631 71 A CB -0.997 17.445 19.000 -0.930 0.000 0.814 71 A HN 0.105 7.521 8.150 -1.086 0.083 0.446 72 Q N -1.227 118.385 119.800 -0.314 0.000 1.967 72 Q HA -0.295 nan 4.340 nan 0.000 0.202 72 Q C 2.637 178.590 176.000 -0.078 0.000 0.985 72 Q CA 2.594 58.306 55.803 -0.152 0.000 0.839 72 Q CB -0.460 28.194 28.738 -0.139 0.000 0.906 72 Q HN -0.534 7.411 8.270 -0.383 0.095 0.423 73 I N -0.267 120.256 120.570 -0.079 0.000 2.236 73 I HA -0.483 nan 4.170 nan 0.000 0.249 73 I C 2.226 178.435 176.117 0.153 0.000 1.102 73 I CA 2.830 64.136 61.300 0.010 0.000 1.365 73 I CB -1.323 36.690 38.000 0.021 0.000 1.051 73 I HN -0.182 7.939 8.210 -0.149 0.000 0.420 74 F N -1.864 117.995 119.950 -0.152 0.000 2.234 74 F HA -0.245 nan 4.527 nan 0.000 0.299 74 F C 2.307 178.077 175.800 -0.050 0.000 1.087 74 F CA 2.247 60.206 58.000 -0.067 0.000 1.340 74 F CB -1.482 37.551 39.000 0.055 0.000 1.031 74 F HN 0.196 8.628 8.300 0.233 0.008 0.500 75 R N 0.783 121.361 120.500 0.130 0.000 2.091 75 R HA -0.357 nan 4.340 nan 0.000 0.238 75 R C 2.172 178.476 176.300 0.006 0.000 1.136 75 R CA 3.601 59.738 56.100 0.062 0.000 0.959 75 R CB -0.411 29.902 30.300 0.022 0.000 0.856 75 R HN -0.465 7.759 8.270 0.097 0.104 0.437 76 V N -0.004 119.896 119.914 -0.023 0.000 2.223 76 V HA -0.456 nan 4.120 nan 0.000 0.244 76 V C 2.049 178.067 176.094 -0.126 0.000 1.045 76 V CA 4.663 66.920 62.300 -0.071 0.000 1.000 76 V CB -0.744 31.030 31.823 -0.081 0.000 0.635 76 V HN 0.214 8.324 8.190 -0.010 0.074 0.445 77 N N -0.651 117.947 118.700 -0.170 0.000 2.144 77 N HA -0.398 nan 4.740 nan 0.000 0.195 77 N C 2.197 177.547 175.510 -0.267 0.000 1.006 77 N CA 3.015 55.888 53.050 -0.295 0.000 0.880 77 N CB -0.736 37.504 38.487 -0.412 0.000 1.018 77 N HN -0.001 8.299 8.380 -0.133 0.000 0.443 78 L N -1.089 120.053 121.223 -0.134 0.000 1.970 78 L HA -0.393 nan 4.340 nan 0.000 0.212 78 L C 1.505 178.318 176.870 -0.095 0.000 1.071 78 L CA 4.157 58.964 54.840 -0.055 0.000 0.751 78 L CB -0.502 41.582 42.059 0.041 0.000 0.889 78 L HN 0.544 8.503 8.230 -0.087 0.219 0.432 79 R N -2.202 118.248 120.500 -0.084 0.000 2.091 79 R HA -0.356 nan 4.340 nan 0.000 0.238 79 R C 2.167 178.367 176.300 -0.167 0.000 1.136 79 R CA 3.151 59.198 56.100 -0.088 0.000 0.959 79 R CB -1.309 28.956 30.300 -0.059 0.000 0.856 79 R HN -0.426 7.806 8.270 -0.064 0.000 0.437 80 T N 3.328 117.734 114.554 -0.247 0.000 2.624 80 T HA -0.299 nan 4.350 nan 0.000 0.268 80 T C 2.405 176.731 174.700 -0.624 0.000 1.041 80 T CA 4.766 66.626 62.100 -0.400 0.000 1.159 80 T CB -0.566 68.008 68.868 -0.489 0.000 0.863 80 T HN 0.017 8.127 8.240 -0.217 0.000 0.434 81 L N 0.364 121.209 121.223 -0.631 0.000 2.046 81 L HA -0.448 nan 4.340 nan 0.000 0.208 81 L C 1.617 178.304 176.870 -0.305 0.000 1.077 81 L CA 3.249 57.712 54.840 -0.629 0.000 0.747 81 L CB -0.590 41.019 42.059 -0.749 0.000 0.896 81 L HN 0.202 8.123 8.230 -0.515 0.000 0.432 82 R N -1.546 118.818 120.500 -0.226 0.000 2.139 82 R HA -0.404 nan 4.340 nan 0.000 0.243 82 R C 2.258 178.544 176.300 -0.023 0.000 1.145 82 R CA 3.781 59.815 56.100 -0.109 0.000 0.976 82 R CB -0.461 29.803 30.300 -0.061 0.000 0.866 82 R HN 0.187 8.251 8.270 -0.230 0.068 0.449 83 G N -1.537 107.234 108.800 -0.048 0.000 2.464 83 G HA2 -0.219 nan 3.960 nan 0.000 0.214 83 G HA3 -0.219 nan 3.960 nan 0.000 0.214 83 G C 2.068 177.056 174.900 0.147 0.000 1.218 83 G CA 1.756 46.879 45.100 0.040 0.000 0.794 83 G HN -0.359 7.722 8.290 -0.137 0.127 0.542 84 Y N 1.396 121.654 120.300 -0.069 0.000 2.173 84 Y HA -0.346 nan 4.550 nan 0.000 0.282 84 Y C 1.833 177.592 175.900 -0.236 0.000 1.192 84 Y CA 1.523 59.530 58.100 -0.154 0.000 1.176 84 Y CB -0.564 37.789 38.460 -0.178 0.000 0.969 84 Y HN -0.294 8.072 8.280 0.144 0.000 0.519 85 Y N -6.946 113.375 120.300 0.036 0.000 2.458 85 Y HA 0.032 nan 4.550 nan 0.000 0.256 85 Y C -1.112 174.790 175.900 0.002 0.000 1.159 85 Y CA 0.246 58.344 58.100 -0.002 0.000 1.261 85 Y CB 0.214 38.644 38.460 -0.050 0.000 1.119 85 Y HN -0.518 7.910 8.280 0.291 0.026 0.524 86 N N -0.626 118.146 118.700 0.120 0.000 2.696 86 N HA -0.399 nan 4.740 nan 0.000 0.256 86 N C -1.035 174.530 175.510 0.090 0.000 1.031 86 N CA 1.541 54.639 53.050 0.080 0.000 0.730 86 N CB -1.763 36.760 38.487 0.059 0.000 0.894 86 N HN 0.053 8.367 8.380 0.111 0.132 0.544 87 Q N -1.582 118.265 119.800 0.078 0.000 2.297 87 Q HA 0.267 nan 4.340 nan 0.000 0.268 87 Q C -1.123 174.922 176.000 0.076 0.000 1.045 87 Q CA -1.304 54.546 55.803 0.079 0.000 0.861 87 Q CB 3.022 31.772 28.738 0.020 0.000 1.344 87 Q HN -0.153 8.155 8.270 0.063 0.000 0.452 88 S N -0.052 115.709 115.700 0.103 0.000 2.610 88 S HA 0.124 nan 4.470 nan 0.000 0.273 88 S C 0.921 175.585 174.600 0.106 0.000 1.274 88 S CA -1.086 57.166 58.200 0.087 0.000 1.023 88 S CB 1.561 64.806 63.200 0.075 0.000 0.962 88 S HN 0.215 8.601 8.310 0.126 0.000 0.523 89 E N 5.193 125.439 120.200 0.076 0.000 2.472 89 E HA -0.215 nan 4.350 nan 0.000 0.200 89 E C -0.303 176.339 176.600 0.070 0.000 1.046 89 E CA 1.691 58.136 56.400 0.075 0.000 0.871 89 E CB -0.187 29.542 29.700 0.049 0.000 0.806 89 E HN 0.722 9.117 8.360 0.059 0.000 0.533 90 A N -1.218 121.640 122.820 0.065 0.000 2.016 90 A HA 0.001 nan 4.320 nan 0.000 0.217 90 A C 0.696 178.300 177.584 0.032 0.000 1.162 90 A CA 0.636 52.699 52.037 0.044 0.000 0.662 90 A CB 0.215 19.238 19.000 0.037 0.000 0.812 90 A HN -0.607 7.506 8.150 0.069 0.078 0.450 91 G N -1.901 106.931 108.800 0.053 0.000 2.477 91 G HA2 0.233 nan 3.960 nan 0.000 0.304 91 G HA3 0.233 nan 3.960 nan 0.000 0.304 91 G C -2.111 172.717 174.900 -0.120 0.000 1.175 91 G CA -1.524 43.556 45.100 -0.033 0.000 0.907 91 G HN -0.726 7.627 8.290 0.106 0.000 0.509 92 S N -1.427 114.098 115.700 -0.291 0.000 2.654 92 S HA 0.512 nan 4.470 nan 0.000 0.283 92 S C -0.985 173.202 174.600 -0.688 0.000 1.180 92 S CA -0.742 57.285 58.200 -0.287 0.000 1.021 92 S CB 1.071 64.167 63.200 -0.173 0.000 1.018 92 S HN 0.038 8.175 8.310 -0.288 0.000 0.532 93 H N 2.059 121.081 119.070 -0.080 0.000 3.016 93 H HA 0.482 nan 4.556 nan 0.000 0.362 93 H C -2.213 172.993 175.328 -0.204 0.000 1.233 93 H CA -0.365 55.559 56.048 -0.206 0.000 1.124 93 H CB 4.638 34.277 29.762 -0.206 0.000 1.850 93 H HN 0.483 8.719 8.280 -0.074 0.000 0.549 94 T N 1.389 115.808 114.554 -0.225 0.000 2.861 94 T HA 0.717 nan 4.350 nan 0.000 0.287 94 T C -2.444 172.167 174.700 -0.149 0.000 1.003 94 T CA -0.254 61.768 62.100 -0.129 0.000 0.977 94 T CB 2.202 71.010 68.868 -0.100 0.000 0.996 94 T HN 0.353 8.631 8.240 -0.424 -0.293 0.448 95 L N 5.152 126.395 121.223 0.034 0.000 2.409 95 L HA 0.751 nan 4.340 nan 0.000 0.272 95 L C -2.815 174.182 176.870 0.212 0.000 0.980 95 L CA -0.908 53.986 54.840 0.090 0.000 0.826 95 L CB 3.612 45.690 42.059 0.032 0.000 1.268 95 L HN 0.602 8.888 8.230 0.095 0.000 0.407 96 Q N 4.057 124.008 119.800 0.251 0.000 2.413 96 Q HA 0.724 nan 4.340 nan 0.000 0.276 96 Q C -2.496 173.769 176.000 0.441 0.000 1.099 96 Q CA -1.503 54.509 55.803 0.349 0.000 0.814 96 Q CB 4.381 33.269 28.738 0.250 0.000 1.379 96 Q HN 0.309 8.714 8.270 0.224 0.000 0.436 97 W N 3.119 124.565 121.300 0.243 0.000 3.129 97 W HA 0.550 nan 4.660 nan 0.000 0.333 97 W C -2.967 173.649 176.519 0.161 0.000 1.141 97 W CA -0.690 56.674 57.345 0.032 0.000 1.224 97 W CB 3.874 33.382 29.460 0.082 0.000 1.393 97 W HN 0.713 9.244 8.180 0.586 0.000 0.499 98 M N 3.541 123.054 119.600 -0.146 0.000 2.433 98 M HA 0.799 nan 4.480 nan 0.000 0.290 98 M C -2.828 173.281 176.300 -0.317 0.000 1.173 98 M CA -0.336 54.753 55.300 -0.351 0.000 0.905 98 M CB 4.022 36.547 32.600 -0.126 0.000 1.692 98 M HN 0.200 8.485 8.290 -0.009 0.000 0.462 99 H N -3.311 115.522 119.070 -0.395 0.000 3.046 99 H HA 0.755 nan 4.556 nan 0.000 0.363 99 H C -1.979 173.151 175.328 -0.329 0.000 1.203 99 H CA -1.334 54.547 56.048 -0.278 0.000 1.169 99 H CB 3.157 32.738 29.762 -0.302 0.000 1.851 99 H HN -0.004 7.683 8.280 -0.988 0.000 0.546 100 G N -2.855 105.607 108.800 -0.564 0.000 2.673 100 G HA2 0.527 nan 3.960 nan 0.000 0.292 100 G HA3 0.527 nan 3.960 nan 0.000 0.292 100 G C -3.106 171.396 174.900 -0.664 0.000 1.450 100 G CA -0.100 44.663 45.100 -0.563 0.000 0.837 100 G HN -0.365 7.422 8.290 -0.838 0.000 0.505 101 c N -1.992 116.465 118.600 -0.238 0.000 2.563 101 c HA 0.981 nan 4.570 nan 0.000 0.314 101 c C -1.589 172.458 174.090 -0.071 0.000 1.199 101 c CA -3.598 52.664 56.329 -0.113 0.000 1.564 101 c CB 2.786 45.319 42.510 0.038 0.000 2.173 101 c HN 0.224 8.393 8.230 -0.102 0.000 0.485 102 E N 1.695 121.817 120.200 -0.129 0.000 2.256 102 E HA 0.816 nan 4.350 nan 0.000 0.267 102 E C -1.603 174.891 176.600 -0.178 0.000 0.892 102 E CA -1.594 54.746 56.400 -0.100 0.000 0.775 102 E CB 3.881 33.546 29.700 -0.058 0.000 1.207 102 E HN 0.575 8.794 8.360 -0.235 0.000 0.420 103 L N 1.118 122.286 121.223 -0.093 0.000 2.322 103 L HA 0.691 nan 4.340 nan 0.000 0.279 103 L C 0.030 176.844 176.870 -0.095 0.000 1.036 103 L CA -1.590 53.201 54.840 -0.081 0.000 0.807 103 L CB 2.060 44.101 42.059 -0.030 0.000 1.226 103 L HN 0.565 8.770 8.230 -0.042 0.000 0.433 104 G N 0.086 108.839 108.800 -0.079 0.000 2.525 104 G HA2 0.385 nan 3.960 nan 0.000 0.287 104 G HA3 0.385 nan 3.960 nan 0.000 0.287 104 G C -1.393 173.473 174.900 -0.058 0.000 1.350 104 G CA -1.392 43.663 45.100 -0.076 0.000 1.039 104 G HN 0.252 8.506 8.290 -0.059 0.000 0.513 105 P HA -0.150 nan 4.420 nan 0.000 0.217 105 P C -0.632 176.665 177.300 -0.005 0.000 1.150 105 P CA 2.116 65.191 63.100 -0.043 0.000 0.832 105 P CB -0.021 31.654 31.700 -0.041 0.000 0.787 106 D N -4.289 116.114 120.400 0.005 0.000 2.392 106 D HA -0.218 nan 4.640 nan 0.000 0.228 106 D C -0.037 176.297 176.300 0.056 0.000 1.003 106 D CA -0.126 53.890 54.000 0.027 0.000 0.917 106 D CB -1.200 39.617 40.800 0.027 0.000 0.890 106 D HN 0.167 8.520 8.370 -0.005 0.014 0.532 107 R N -3.075 117.462 120.500 0.062 0.000 3.651 107 R HA -0.485 nan 4.340 nan 0.000 0.292 107 R C -1.319 175.086 176.300 0.175 0.000 1.161 107 R CA 1.177 57.349 56.100 0.119 0.000 0.787 107 R CB -2.069 28.321 30.300 0.151 0.000 1.249 107 R HN -0.116 7.950 8.270 0.033 0.224 0.476 108 R N -2.888 117.684 120.500 0.119 0.000 2.837 108 R HA 0.279 nan 4.340 nan 0.000 0.271 108 R C -1.180 175.203 176.300 0.139 0.000 0.993 108 R CA -2.306 53.889 56.100 0.158 0.000 0.931 108 R CB 3.041 33.419 30.300 0.129 0.000 1.206 108 R HN -0.790 7.709 8.270 0.071 -0.187 0.474 109 F N 1.890 121.877 119.950 0.062 0.000 2.604 109 F HA -0.194 nan 4.527 nan 0.000 0.390 109 F C -1.071 174.748 175.800 0.031 0.000 1.053 109 F CA 2.452 60.477 58.000 0.040 0.000 1.256 109 F CB 0.398 39.418 39.000 0.034 0.000 0.996 109 F HN 0.256 8.760 8.300 0.340 0.000 0.564 110 L N 6.129 126.804 121.223 -0.913 0.000 2.666 110 L HA 0.332 nan 4.340 nan 0.000 0.184 110 L C -1.478 174.923 176.870 -0.782 0.000 1.092 110 L CA 0.632 55.127 54.840 -0.574 0.000 0.857 110 L CB 2.586 44.454 42.059 -0.317 0.000 1.281 110 L HN 0.316 7.798 8.230 -1.248 0.000 0.489 111 R N -2.424 117.496 120.500 -0.967 0.000 2.710 111 R HA 0.271 nan 4.340 nan 0.000 0.270 111 R C -2.321 173.815 176.300 -0.273 0.000 1.021 111 R CA -0.992 54.838 56.100 -0.449 0.000 0.889 111 R CB 3.809 34.046 30.300 -0.105 0.000 1.243 111 R HN -0.844 6.853 8.270 -0.955 0.000 0.464 112 G N 0.309 109.196 108.800 0.144 0.000 2.642 112 G HA2 0.822 nan 3.960 nan 0.000 0.293 112 G HA3 0.822 nan 3.960 nan 0.000 0.293 112 G C -2.117 172.905 174.900 0.204 0.000 1.341 112 G CA -0.309 44.872 45.100 0.135 0.000 0.916 112 G HN 0.096 8.525 8.290 0.231 0.000 0.474 113 Y N -5.045 115.334 120.300 0.131 0.000 2.689 113 Y HA 0.493 nan 4.550 nan 0.000 0.333 113 Y C -2.517 173.470 175.900 0.145 0.000 1.208 113 Y CA -2.135 56.029 58.100 0.106 0.000 1.055 113 Y CB 2.720 41.223 38.460 0.072 0.000 1.304 113 Y HN 0.416 8.454 8.280 -0.403 0.000 0.455 114 E N -1.107 119.329 120.200 0.392 0.000 2.478 114 E HA 0.371 nan 4.350 nan 0.000 0.293 114 E C -2.584 174.275 176.600 0.431 0.000 1.011 114 E CA 0.422 57.053 56.400 0.385 0.000 0.834 114 E CB 3.029 32.977 29.700 0.412 0.000 1.226 114 E HN 0.312 8.898 8.360 0.377 0.000 0.419 115 Q N 1.198 121.255 119.800 0.429 0.000 2.545 115 Q HA 0.667 nan 4.340 nan 0.000 0.273 115 Q C -2.221 173.992 176.000 0.356 0.000 0.975 115 Q CA -0.910 55.185 55.803 0.486 0.000 0.876 115 Q CB 3.722 32.688 28.738 0.379 0.000 1.472 115 Q HN 0.151 8.623 8.270 0.336 0.000 0.389 116 F N 0.021 120.271 119.950 0.501 0.000 2.497 116 F HA 0.846 nan 4.527 nan 0.000 0.331 116 F C -1.398 174.603 175.800 0.335 0.000 1.060 116 F CA -2.158 56.069 58.000 0.378 0.000 0.989 116 F CB 3.857 42.967 39.000 0.184 0.000 1.245 116 F HN 0.470 9.314 8.300 0.907 0.000 0.486 117 A N -1.568 121.520 122.820 0.445 0.000 2.540 117 A HA 0.558 nan 4.320 nan 0.000 0.297 117 A C -3.039 174.709 177.584 0.273 0.000 1.056 117 A CA -0.200 52.053 52.037 0.359 0.000 0.700 117 A CB 3.172 22.335 19.000 0.272 0.000 1.280 117 A HN 0.260 8.661 8.150 0.417 0.000 0.398 118 Y N 2.460 122.832 120.300 0.120 0.000 2.446 118 Y HA 0.309 nan 4.550 nan 0.000 0.338 118 Y C -0.976 174.940 175.900 0.025 0.000 1.055 118 Y CA -1.161 56.935 58.100 -0.006 0.000 1.101 118 Y CB 3.156 41.535 38.460 -0.135 0.000 1.221 118 Y HN 0.234 8.765 8.280 0.418 0.000 0.460 119 D N 8.466 128.565 120.400 -0.502 0.000 2.745 119 D HA -0.438 nan 4.640 nan 0.000 0.225 119 D C 0.101 176.366 176.300 -0.059 0.000 1.212 119 D CA 1.453 55.283 54.000 -0.284 0.000 0.632 119 D CB -1.981 38.669 40.800 -0.250 0.000 0.994 119 D HN 0.588 8.404 8.370 -0.924 0.000 0.407 120 G N -5.127 103.665 108.800 -0.012 0.000 2.249 120 G HA2 -0.535 nan 3.960 nan 0.000 0.273 120 G HA3 -0.535 nan 3.960 nan 0.000 0.273 120 G C -1.597 173.353 174.900 0.085 0.000 1.036 120 G CA 0.399 45.524 45.100 0.041 0.000 0.824 120 G HN 0.468 8.739 8.290 -0.031 0.000 0.504 121 K N -0.334 120.147 120.400 0.136 0.000 2.482 121 K HA 0.298 nan 4.320 nan 0.000 0.251 121 K C -1.773 174.970 176.600 0.237 0.000 0.936 121 K CA -1.582 54.807 56.287 0.170 0.000 0.791 121 K CB 2.896 35.505 32.500 0.181 0.000 1.213 121 K HN -0.397 7.846 8.250 0.150 0.098 0.428 122 D N 6.595 127.122 120.400 0.211 0.000 2.586 122 D HA -0.264 nan 4.640 nan 0.000 0.234 122 D C -0.919 175.571 176.300 0.316 0.000 1.132 122 D CA 3.006 57.157 54.000 0.250 0.000 0.860 122 D CB -0.212 40.700 40.800 0.187 0.000 1.159 122 D HN 0.353 8.822 8.370 0.166 0.000 0.490 123 Y N 4.099 124.544 120.300 0.241 0.000 2.891 123 Y HA 0.148 nan 4.550 nan 0.000 0.228 123 Y C -2.338 173.698 175.900 0.226 0.000 1.000 123 Y CA 1.319 59.557 58.100 0.230 0.000 1.491 123 Y CB 3.405 42.009 38.460 0.241 0.000 1.394 123 Y HN 0.219 8.789 8.280 0.483 0.000 0.477 124 L N -5.459 116.104 121.223 0.566 0.000 2.341 124 L HA 0.561 nan 4.340 nan 0.000 0.267 124 L C -2.024 175.224 176.870 0.629 0.000 1.009 124 L CA -1.394 53.726 54.840 0.467 0.000 0.819 124 L CB 3.929 46.255 42.059 0.445 0.000 1.323 124 L HN -0.806 7.896 8.230 0.786 0.000 0.425 125 T N 4.390 119.329 114.554 0.641 0.000 2.993 125 T HA 0.375 nan 4.350 nan 0.000 0.312 125 T C -2.204 172.710 174.700 0.356 0.000 1.115 125 T CA 0.113 62.536 62.100 0.538 0.000 1.027 125 T CB 3.010 72.060 68.868 0.303 0.000 1.116 125 T HN -0.197 8.407 8.240 0.605 0.000 0.464 126 L N 4.042 125.268 121.223 0.005 0.000 2.331 126 L HA 0.248 nan 4.340 nan 0.000 0.278 126 L C -0.911 175.853 176.870 -0.176 0.000 1.106 126 L CA -0.842 53.662 54.840 -0.560 0.000 0.824 126 L CB 1.235 42.912 42.059 -0.636 0.000 1.142 126 L HN 0.301 8.656 8.230 0.209 0.000 0.443 127 N N 6.807 125.396 118.700 -0.185 0.000 2.399 127 N HA -0.071 nan 4.740 nan 0.000 0.250 127 N C 1.384 176.878 175.510 -0.026 0.000 1.272 127 N CA 0.149 53.166 53.050 -0.055 0.000 0.928 127 N CB 0.675 39.139 38.487 -0.038 0.000 1.158 127 N HN 0.329 8.518 8.380 -0.317 0.000 0.463 128 E N 0.701 120.912 120.200 0.017 0.000 2.070 128 E HA -0.349 nan 4.350 nan 0.000 0.197 128 E C 0.384 177.012 176.600 0.046 0.000 1.004 128 E CA 3.173 59.600 56.400 0.046 0.000 0.805 128 E CB -0.266 29.462 29.700 0.046 0.000 0.744 128 E HN 0.720 9.092 8.360 0.020 0.000 0.451 129 D N -5.274 115.140 120.400 0.023 0.000 2.351 129 D HA -0.201 nan 4.640 nan 0.000 0.216 129 D C 0.111 176.414 176.300 0.006 0.000 0.968 129 D CA 0.713 54.726 54.000 0.021 0.000 0.899 129 D CB -0.125 40.682 40.800 0.011 0.000 0.907 129 D HN -0.037 8.341 8.370 0.014 0.000 0.514 130 L N -5.357 115.852 121.223 -0.022 0.000 4.089 130 L HA -0.424 nan 4.340 nan 0.000 0.408 130 L C -0.741 176.089 176.870 -0.067 0.000 1.184 130 L CA 0.720 55.529 54.840 -0.053 0.000 0.947 130 L CB -2.458 39.603 42.059 0.003 0.000 2.066 130 L HN -0.267 7.753 8.230 -0.031 0.191 0.851 131 R N -4.150 116.307 120.500 -0.072 0.000 2.541 131 R HA 0.111 nan 4.340 nan 0.000 0.332 131 R C -1.336 174.943 176.300 -0.035 0.000 0.951 131 R CA -0.553 55.527 56.100 -0.034 0.000 1.136 131 R CB 2.230 32.528 30.300 -0.002 0.000 1.449 131 R HN -0.426 7.928 8.270 -0.074 -0.128 0.531 132 S N -1.790 113.845 115.700 -0.108 0.000 2.564 132 S HA 0.258 nan 4.470 nan 0.000 0.274 132 S C -2.061 172.442 174.600 -0.161 0.000 1.124 132 S CA -1.602 56.574 58.200 -0.041 0.000 0.869 132 S CB 2.534 65.747 63.200 0.022 0.000 1.105 132 S HN -0.617 7.593 8.310 -0.166 0.000 0.472 133 W N 1.180 122.531 121.300 0.085 0.000 2.492 133 W HA 0.440 nan 4.660 nan 0.000 0.373 133 W C -0.083 176.480 176.519 0.073 0.000 1.323 133 W CA -0.504 56.901 57.345 0.099 0.000 1.406 133 W CB 1.762 31.279 29.460 0.094 0.000 1.398 133 W HN -0.346 8.228 8.180 0.356 -0.180 0.671 134 T N 1.205 115.992 114.554 0.387 0.000 3.578 134 T HA 0.183 nan 4.350 nan 0.000 0.329 134 T C -1.372 173.425 174.700 0.161 0.000 0.913 134 T CA 0.086 62.310 62.100 0.207 0.000 1.029 134 T CB 1.171 70.129 68.868 0.150 0.000 1.045 134 T HN -0.051 8.529 8.240 0.567 0.000 0.460 135 A N 6.365 129.225 122.820 0.067 0.000 2.498 135 A HA 0.332 nan 4.320 nan 0.000 0.239 135 A C -0.457 177.111 177.584 -0.027 0.000 1.068 135 A CA 0.864 52.873 52.037 -0.046 0.000 0.766 135 A CB 0.675 19.611 19.000 -0.106 0.000 1.003 135 A HN -0.044 8.354 8.150 0.064 -0.209 0.497 136 V N 1.867 121.743 119.914 -0.064 0.000 2.647 136 V HA 0.186 nan 4.120 nan 0.000 0.305 136 V C -2.359 173.720 176.094 -0.024 0.000 1.162 136 V CA -0.342 61.959 62.300 0.001 0.000 1.248 136 V CB -0.297 31.571 31.823 0.076 0.000 1.508 136 V HN 0.189 8.277 8.190 -0.170 0.000 0.647 137 D N -0.437 119.916 120.400 -0.078 0.000 2.266 137 D HA -0.047 nan 4.640 nan 0.000 0.174 137 D C 0.330 176.561 176.300 -0.114 0.000 1.096 137 D CA 0.752 54.721 54.000 -0.051 0.000 0.853 137 D CB 3.527 44.312 40.800 -0.024 0.000 3.128 137 D HN -0.711 7.544 8.370 -0.098 0.056 0.484 138 T N -0.716 113.790 114.554 -0.079 0.000 3.026 138 T HA -0.164 nan 4.350 nan 0.000 0.271 138 T C 0.100 174.694 174.700 -0.177 0.000 1.149 138 T CA 1.643 63.677 62.100 -0.110 0.000 1.088 138 T CB -0.650 68.170 68.868 -0.080 0.000 0.857 138 T HN 0.271 8.488 8.240 -0.039 0.000 0.551 139 A N -0.119 122.576 122.820 -0.209 0.000 1.956 139 A HA 0.088 nan 4.320 nan 0.000 0.212 139 A C 1.181 178.606 177.584 -0.266 0.000 1.188 139 A CA 1.625 53.483 52.037 -0.299 0.000 0.675 139 A CB 0.442 19.171 19.000 -0.452 0.000 0.845 139 A HN -0.522 7.679 8.150 -0.152 -0.142 0.455 140 A N -1.552 121.027 122.820 -0.402 0.000 2.178 140 A HA -0.311 nan 4.320 nan 0.000 0.218 140 A C 1.827 179.240 177.584 -0.286 0.000 1.157 140 A CA 2.101 53.764 52.037 -0.623 0.000 0.689 140 A CB -1.063 17.280 19.000 -1.095 0.000 0.787 140 A HN -0.024 7.787 8.150 -0.393 0.104 0.465 141 Q N -0.589 119.068 119.800 -0.238 0.000 2.029 141 Q HA -0.477 nan 4.340 nan 0.000 0.209 141 Q C 2.264 178.165 176.000 -0.164 0.000 0.999 141 Q CA 3.251 58.949 55.803 -0.174 0.000 0.857 141 Q CB -0.435 28.202 28.738 -0.168 0.000 0.926 141 Q HN -0.359 7.674 8.270 -0.252 0.086 0.415 142 I N -1.421 119.007 120.570 -0.236 0.000 2.076 142 I HA -0.541 nan 4.170 nan 0.000 0.237 142 I C 1.675 177.724 176.117 -0.113 0.000 1.059 142 I CA 3.697 64.864 61.300 -0.222 0.000 1.317 142 I CB -0.309 37.440 38.000 -0.418 0.000 1.037 142 I HN -0.672 7.348 8.210 -0.318 0.000 0.398 143 S N -0.674 115.008 115.700 -0.030 0.000 2.407 143 S HA -0.488 nan 4.470 nan 0.000 0.235 143 S C 2.052 176.589 174.600 -0.106 0.000 1.036 143 S CA 3.262 61.467 58.200 0.008 0.000 1.013 143 S CB -0.603 62.702 63.200 0.175 0.000 0.820 143 S HN 0.109 8.408 8.310 -0.019 0.000 0.476 144 E N 1.457 121.604 120.200 -0.088 0.000 2.007 144 E HA -0.405 nan 4.350 nan 0.000 0.194 144 E C 2.060 178.636 176.600 -0.039 0.000 0.999 144 E CA 3.184 59.553 56.400 -0.052 0.000 0.811 144 E CB -0.158 29.537 29.700 -0.008 0.000 0.762 144 E HN -0.210 7.957 8.360 -0.092 0.138 0.450 145 Q N -1.475 118.302 119.800 -0.037 0.000 2.096 145 Q HA -0.376 nan 4.340 nan 0.000 0.204 145 Q C 2.311 178.288 176.000 -0.037 0.000 0.982 145 Q CA 2.737 58.526 55.803 -0.024 0.000 0.850 145 Q CB -0.438 28.279 28.738 -0.035 0.000 0.901 145 Q HN -0.496 7.742 8.270 -0.052 0.000 0.422 146 K N 0.169 120.531 120.400 -0.063 0.000 2.059 146 K HA -0.452 nan 4.320 nan 0.000 0.212 146 K C 2.496 179.044 176.600 -0.085 0.000 1.050 146 K CA 3.463 59.708 56.287 -0.070 0.000 0.927 146 K CB -0.182 32.272 32.500 -0.077 0.000 0.714 146 K HN 0.011 8.219 8.250 -0.070 0.000 0.447 147 S N -0.885 114.729 115.700 -0.143 0.000 2.387 147 S HA -0.305 nan 4.470 nan 0.000 0.226 147 S C 2.134 176.724 174.600 -0.016 0.000 1.026 147 S CA 3.248 61.339 58.200 -0.182 0.000 0.972 147 S CB -0.196 62.695 63.200 -0.515 0.000 0.814 147 S HN -0.424 7.787 8.310 -0.167 -0.002 0.477 148 N N 0.795 119.518 118.700 0.038 0.000 2.381 148 N HA -0.207 nan 4.740 nan 0.000 0.182 148 N C 1.066 176.613 175.510 0.062 0.000 1.025 148 N CA 2.617 55.735 53.050 0.112 0.000 0.888 148 N CB -0.160 38.398 38.487 0.118 0.000 0.965 148 N HN -0.276 8.008 8.380 -0.001 0.095 0.438 149 D N 0.155 120.569 120.400 0.022 0.000 2.149 149 D HA -0.031 nan 4.640 nan 0.000 0.206 149 D C 1.190 177.495 176.300 0.008 0.000 0.967 149 D CA 2.101 56.106 54.000 0.010 0.000 0.848 149 D CB -0.252 40.543 40.800 -0.007 0.000 0.998 149 D HN 0.049 8.288 8.370 0.004 0.133 0.474 150 A N -1.741 121.080 122.820 0.001 0.000 2.172 150 A HA -0.147 nan 4.320 nan 0.000 0.216 150 A C 0.229 177.825 177.584 0.020 0.000 1.154 150 A CA 0.687 52.725 52.037 0.002 0.000 0.701 150 A CB -0.148 18.845 19.000 -0.011 0.000 0.789 150 A HN -0.464 7.680 8.150 -0.010 0.000 0.465 151 S N -3.546 112.183 115.700 0.048 0.000 3.641 151 S HA -0.280 nan 4.470 nan 0.000 0.346 151 S C 1.331 175.999 174.600 0.113 0.000 1.074 151 S CA 0.737 58.979 58.200 0.070 0.000 1.026 151 S CB -0.483 62.721 63.200 0.006 0.000 0.908 151 S HN -0.465 7.770 8.310 0.053 0.107 0.479 152 E N 0.032 120.353 120.200 0.201 0.000 2.085 152 E HA -0.387 nan 4.350 nan 0.000 0.194 152 E C 1.351 178.267 176.600 0.526 0.000 0.994 152 E CA 3.173 59.788 56.400 0.359 0.000 0.801 152 E CB -0.342 29.481 29.700 0.205 0.000 0.743 152 E HN -0.287 8.143 8.360 0.147 0.018 0.453 153 A N -1.929 121.266 122.820 0.625 0.000 1.997 153 A HA -0.330 nan 4.320 nan 0.000 0.221 153 A C 2.315 180.071 177.584 0.287 0.000 1.172 153 A CA 2.895 55.239 52.037 0.512 0.000 0.645 153 A CB -0.886 18.302 19.000 0.314 0.000 0.813 153 A HN 0.189 8.712 8.150 0.631 0.005 0.454 154 E N -1.431 118.898 120.200 0.216 0.000 2.005 154 E HA -0.346 nan 4.350 nan 0.000 0.198 154 E C 2.325 179.044 176.600 0.199 0.000 1.010 154 E CA 2.907 59.376 56.400 0.115 0.000 0.825 154 E CB -0.484 29.204 29.700 -0.020 0.000 0.769 154 E HN -0.352 7.984 8.360 0.199 0.143 0.456 155 H N -2.713 116.426 119.070 0.115 0.000 2.524 155 H HA -0.020 nan 4.556 nan 0.000 0.282 155 H C 2.329 177.751 175.328 0.158 0.000 1.016 155 H CA 0.662 56.779 56.048 0.115 0.000 1.270 155 H CB -1.624 28.195 29.762 0.095 0.000 1.394 155 H HN -0.424 7.939 8.280 0.138 0.000 0.568 156 Q N 0.311 120.344 119.800 0.389 0.000 2.084 156 Q HA -0.380 nan 4.340 nan 0.000 0.202 156 Q C 2.225 178.376 176.000 0.253 0.000 0.978 156 Q CA 3.186 59.166 55.803 0.295 0.000 0.844 156 Q CB -0.772 28.190 28.738 0.374 0.000 0.898 156 Q HN -0.401 8.163 8.270 0.540 0.030 0.426 157 R N -0.380 120.234 120.500 0.190 0.000 2.096 157 R HA -0.335 nan 4.340 nan 0.000 0.235 157 R C 1.858 178.202 176.300 0.074 0.000 1.127 157 R CA 3.217 59.375 56.100 0.096 0.000 0.968 157 R CB -0.259 30.072 30.300 0.051 0.000 0.861 157 R HN -0.393 8.009 8.270 0.212 -0.005 0.440 158 A N -0.453 122.445 122.820 0.130 0.000 1.858 158 A HA -0.303 nan 4.320 nan 0.000 0.216 158 A C 1.642 179.293 177.584 0.112 0.000 1.190 158 A CA 2.966 55.067 52.037 0.107 0.000 0.617 158 A CB -1.214 17.881 19.000 0.158 0.000 0.827 158 A HN -0.539 7.595 8.150 0.182 0.125 0.443 159 Y N -0.191 120.144 120.300 0.058 0.000 2.053 159 Y HA -0.480 nan 4.550 nan 0.000 0.277 159 Y C 1.813 177.748 175.900 0.059 0.000 1.159 159 Y CA 3.384 61.511 58.100 0.046 0.000 1.125 159 Y CB -0.091 38.368 38.460 -0.001 0.000 0.969 159 Y HN 0.026 8.491 8.280 0.308 0.000 0.492 160 L N -2.914 118.262 121.223 -0.078 0.000 2.013 160 L HA -0.563 nan 4.340 nan 0.000 0.212 160 L C 2.583 179.392 176.870 -0.101 0.000 1.073 160 L CA 3.210 57.974 54.840 -0.127 0.000 0.753 160 L CB -0.395 41.712 42.059 0.080 0.000 0.890 160 L HN -0.047 8.318 8.230 0.225 0.000 0.432 161 E N -3.429 116.672 120.200 -0.165 0.000 2.107 161 E HA -0.344 nan 4.350 nan 0.000 0.191 161 E C 1.121 177.622 176.600 -0.165 0.000 0.982 161 E CA 2.693 58.889 56.400 -0.340 0.000 0.809 161 E CB 0.259 29.715 29.700 -0.406 0.000 0.756 161 E HN -0.057 8.239 8.360 -0.108 0.000 0.459 162 D N -3.708 116.643 120.400 -0.083 0.000 2.999 162 D HA 0.283 nan 4.640 nan 0.000 0.273 162 D C 1.870 178.187 176.300 0.029 0.000 1.485 162 D CA 1.510 55.501 54.000 -0.014 0.000 1.101 162 D CB 0.823 41.628 40.800 0.009 0.000 1.109 162 D HN -0.077 8.246 8.370 -0.078 0.000 0.368 163 T N 4.712 119.295 114.554 0.049 0.000 2.594 163 T HA -0.418 nan 4.350 nan 0.000 0.266 163 T C 1.797 176.574 174.700 0.128 0.000 1.070 163 T CA 4.748 66.941 62.100 0.155 0.000 1.166 163 T CB -0.578 68.404 68.868 0.191 0.000 0.862 163 T HN -0.023 8.246 8.240 0.049 0.000 0.436 164 c N 2.249 120.703 118.600 -0.243 0.000 2.393 164 c HA -0.357 nan 4.570 nan 0.000 0.276 164 c C 1.921 176.077 174.090 0.109 0.000 1.215 164 c CA 4.612 60.829 56.329 -0.187 0.000 1.743 164 c CB -1.595 40.657 42.510 -0.429 0.000 2.044 164 c HN 0.290 8.119 8.230 -0.487 0.109 0.464 165 V N 0.402 120.382 119.914 0.110 0.000 2.237 165 V HA -0.479 nan 4.120 nan 0.000 0.245 165 V C 1.768 178.020 176.094 0.264 0.000 1.046 165 V CA 4.291 66.705 62.300 0.190 0.000 1.007 165 V CB -0.546 31.416 31.823 0.233 0.000 0.638 165 V HN -0.605 7.615 8.190 0.049 0.000 0.445 166 E N -0.331 119.989 120.200 0.200 0.000 2.086 166 E HA -0.491 nan 4.350 nan 0.000 0.205 166 E C 1.976 178.565 176.600 -0.018 0.000 1.027 166 E CA 3.623 60.070 56.400 0.078 0.000 0.830 166 E CB -0.082 29.601 29.700 -0.029 0.000 0.751 166 E HN -0.240 8.212 8.360 0.154 0.000 0.456 167 W N -2.340 118.966 121.300 0.012 0.000 2.388 167 W HA -0.256 nan 4.660 nan 0.000 0.294 167 W C 2.307 178.692 176.519 -0.224 0.000 1.212 167 W CA 3.327 60.576 57.345 -0.160 0.000 1.271 167 W CB -0.017 29.428 29.460 -0.024 0.000 1.126 167 W HN -0.075 8.336 8.180 0.386 0.000 0.535 168 L N -0.078 121.306 121.223 0.269 0.000 2.013 168 L HA -0.536 nan 4.340 nan 0.000 0.212 168 L C 1.606 178.495 176.870 0.033 0.000 1.073 168 L CA 3.481 58.460 54.840 0.232 0.000 0.753 168 L CB -0.744 41.371 42.059 0.092 0.000 0.890 168 L HN -0.092 8.229 8.230 0.300 0.089 0.432 169 H N -1.647 117.422 119.070 -0.003 0.000 2.265 169 H HA -0.499 nan 4.556 nan 0.000 0.295 169 H C 2.382 177.634 175.328 -0.126 0.000 1.084 169 H CA 4.873 60.882 56.048 -0.065 0.000 1.261 169 H CB -0.288 29.422 29.762 -0.087 0.000 1.360 169 H HN -0.218 8.088 8.280 0.044 0.000 0.487 170 K N -0.574 119.761 120.400 -0.109 0.000 2.059 170 K HA -0.484 nan 4.320 nan 0.000 0.212 170 K C 2.531 179.066 176.600 -0.108 0.000 1.050 170 K CA 3.666 59.817 56.287 -0.228 0.000 0.927 170 K CB -0.180 32.010 32.500 -0.516 0.000 0.714 170 K HN -0.650 7.522 8.250 -0.130 0.000 0.447 171 Y N -1.673 118.674 120.300 0.078 0.000 2.165 171 Y HA -0.335 nan 4.550 nan 0.000 0.286 171 Y C 2.666 178.457 175.900 -0.182 0.000 1.155 171 Y CA 2.352 60.486 58.100 0.058 0.000 1.164 171 Y CB -0.616 37.856 38.460 0.020 0.000 0.978 171 Y HN -0.116 7.920 8.280 -0.272 0.081 0.513 172 L N -2.350 118.841 121.223 -0.053 0.000 2.046 172 L HA -0.461 nan 4.340 nan 0.000 0.208 172 L C 1.597 178.348 176.870 -0.199 0.000 1.077 172 L CA 2.911 57.629 54.840 -0.204 0.000 0.747 172 L CB -0.505 41.432 42.059 -0.204 0.000 0.896 172 L HN -0.241 7.897 8.230 -0.003 0.090 0.432 173 E N -2.193 117.941 120.200 -0.110 0.000 2.015 173 E HA -0.257 nan 4.350 nan 0.000 0.191 173 E C 2.837 179.380 176.600 -0.095 0.000 0.991 173 E CA 2.769 59.115 56.400 -0.090 0.000 0.802 173 E CB 0.198 29.865 29.700 -0.055 0.000 0.759 173 E HN -0.496 7.730 8.360 -0.072 0.091 0.447 174 K N -2.033 118.349 120.400 -0.030 0.000 2.362 174 K HA -0.268 nan 4.320 nan 0.000 0.202 174 K C 1.471 178.036 176.600 -0.058 0.000 1.045 174 K CA 2.206 58.533 56.287 0.067 0.000 0.936 174 K CB -0.225 32.441 32.500 0.276 0.000 0.747 174 K HN 0.070 8.317 8.250 -0.005 0.000 0.467 175 G N -3.259 105.265 108.800 -0.459 0.000 3.969 175 G HA2 0.319 nan 3.960 nan 0.000 0.291 175 G HA3 0.319 nan 3.960 nan 0.000 0.291 175 G C -0.826 173.697 174.900 -0.628 0.000 1.016 175 G CA -0.892 43.621 45.100 -0.978 0.000 0.819 175 G HN -0.339 7.542 8.290 -0.398 0.171 0.493 176 K N 1.933 122.128 120.400 -0.342 0.000 2.032 176 K HA -0.469 nan 4.320 nan 0.000 0.218 176 K C 1.502 178.000 176.600 -0.171 0.000 1.054 176 K CA 4.188 60.343 56.287 -0.219 0.000 0.941 176 K CB -0.157 32.267 32.500 -0.126 0.000 0.720 176 K HN -0.196 7.792 8.250 -0.270 0.100 0.449 177 E N -2.616 117.494 120.200 -0.149 0.000 2.172 177 E HA -0.341 nan 4.350 nan 0.000 0.213 177 E C 2.026 178.570 176.600 -0.093 0.000 1.051 177 E CA 2.826 59.164 56.400 -0.104 0.000 0.860 177 E CB -0.609 29.033 29.700 -0.096 0.000 0.755 177 E HN 0.455 8.723 8.360 -0.154 0.000 0.462 178 T N -5.217 109.237 114.554 -0.167 0.000 2.988 178 T HA 0.055 nan 4.350 nan 0.000 0.240 178 T C 2.507 177.132 174.700 -0.126 0.000 1.014 178 T CA 0.996 63.015 62.100 -0.135 0.000 1.155 178 T CB 0.563 69.331 68.868 -0.167 0.000 0.872 178 T HN -0.485 7.579 8.240 -0.271 0.013 0.440 179 L N 2.932 124.017 121.223 -0.231 0.000 1.971 179 L HA -0.280 nan 4.340 nan 0.000 0.215 179 L C 1.163 178.039 176.870 0.010 0.000 1.072 179 L CA 2.493 57.252 54.840 -0.135 0.000 0.758 179 L CB -0.683 41.188 42.059 -0.313 0.000 0.889 179 L HN 0.138 8.133 8.230 -0.391 0.000 0.433 180 L N -7.219 113.977 121.223 -0.044 0.000 2.599 180 L HA -0.068 nan 4.340 nan 0.000 0.230 180 L C -0.425 176.502 176.870 0.096 0.000 1.141 180 L CA -0.108 54.747 54.840 0.025 0.000 0.877 180 L CB -0.059 41.984 42.059 -0.027 0.000 1.009 180 L HN -0.723 7.435 8.230 -0.120 0.000 0.447 181 H N 0.711 119.798 119.070 0.029 0.000 2.742 181 H HA -0.050 nan 4.556 nan 0.000 0.302 181 H C -1.115 174.305 175.328 0.153 0.000 1.069 181 H CA -0.149 55.932 56.048 0.055 0.000 1.446 181 H CB 0.226 29.989 29.762 0.001 0.000 1.462 181 H HN -0.796 7.383 8.280 0.144 0.188 0.499 182 L N 6.744 127.675 121.223 -0.487 0.000 2.357 182 L HA 0.131 nan 4.340 nan 0.000 0.273 182 L C -0.561 175.984 176.870 -0.542 0.000 1.080 182 L CA -0.449 54.217 54.840 -0.291 0.000 0.803 182 L CB 1.144 43.164 42.059 -0.065 0.000 1.174 182 L HN 0.328 8.392 8.230 -0.276 0.000 0.443 183 E N 3.428 123.604 120.200 -0.040 0.000 2.402 183 E HA 0.487 nan 4.350 nan 0.000 0.244 183 E C -2.371 174.373 176.600 0.239 0.000 0.945 183 E CA -3.886 52.589 56.400 0.124 0.000 0.774 183 E CB 2.128 31.987 29.700 0.266 0.000 1.296 183 E HN 0.256 8.747 8.360 0.219 0.000 0.414 184 P HA 0.191 nan 4.420 nan 0.000 0.269 184 P C -2.126 175.209 177.300 0.058 0.000 1.215 184 P CA -1.293 61.880 63.100 0.122 0.000 0.780 184 P CB -0.822 30.948 31.700 0.117 0.000 0.898 185 P HA 0.152 nan 4.420 nan 0.000 0.279 185 P C -1.486 175.841 177.300 0.044 0.000 1.239 185 P CA -0.921 62.176 63.100 -0.006 0.000 0.789 185 P CB 0.718 32.247 31.700 -0.285 0.000 0.933 186 K N 3.812 124.281 120.400 0.116 0.000 2.258 186 K HA 0.278 nan 4.320 nan 0.000 0.284 186 K C -0.154 176.523 176.600 0.127 0.000 1.051 186 K CA -1.050 55.315 56.287 0.129 0.000 0.923 186 K CB 0.491 33.087 32.500 0.160 0.000 1.046 186 K HN 0.118 8.470 8.250 0.169 0.000 0.474 187 T N 4.989 119.616 114.554 0.121 0.000 2.949 187 T HA 0.698 nan 4.350 nan 0.000 0.287 187 T C -1.372 173.456 174.700 0.212 0.000 1.034 187 T CA -1.277 60.872 62.100 0.082 0.000 1.018 187 T CB 1.708 70.602 68.868 0.043 0.000 1.135 187 T HN 0.300 8.612 8.240 0.120 0.000 0.532 188 H N -3.731 115.437 119.070 0.163 0.000 2.898 188 H HA 0.019 nan 4.556 nan 0.000 0.259 188 H C -2.957 172.555 175.328 0.307 0.000 1.324 188 H CA -0.170 55.990 56.048 0.186 0.000 1.474 188 H CB -0.329 29.505 29.762 0.119 0.000 1.873 188 H HN 0.121 8.409 8.280 0.013 0.000 0.482 189 V N 0.151 120.364 119.914 0.497 0.000 2.769 189 V HA 0.582 nan 4.120 nan 0.000 0.312 189 V C -0.837 175.580 176.094 0.539 0.000 1.058 189 V CA -1.439 61.176 62.300 0.525 0.000 0.952 189 V CB 1.838 33.980 31.823 0.532 0.000 1.019 189 V HN 0.232 8.709 8.190 0.479 0.000 0.445 190 T N 0.465 115.284 114.554 0.441 0.000 2.893 190 T HA 0.441 nan 4.350 nan 0.000 0.293 190 T C -1.735 172.902 174.700 -0.105 0.000 1.027 190 T CA -1.836 60.410 62.100 0.242 0.000 0.988 190 T CB 2.899 71.977 68.868 0.351 0.000 1.043 190 T HN 0.083 8.596 8.240 0.454 0.000 0.461 191 H N 4.792 123.588 119.070 -0.456 0.000 2.467 191 H HA 0.345 nan 4.556 nan 0.000 0.326 191 H C -1.191 173.731 175.328 -0.676 0.000 1.094 191 H CA -0.670 54.991 56.048 -0.645 0.000 1.253 191 H CB 0.968 30.251 29.762 -0.799 0.000 1.439 191 H HN 0.307 8.545 8.280 -0.071 0.000 0.479 192 H N 6.565 125.437 119.070 -0.331 0.000 3.036 192 H HA 0.322 nan 4.556 nan 0.000 0.295 192 H C -1.980 173.241 175.328 -0.179 0.000 1.124 192 H CA -2.374 53.591 56.048 -0.138 0.000 1.507 192 H CB 1.332 31.019 29.762 -0.126 0.000 1.591 192 H HN 0.270 8.183 8.280 -0.612 0.000 0.510 193 P HA 0.027 nan 4.420 nan 0.000 0.267 193 P C -1.260 176.044 177.300 0.007 0.000 1.205 193 P CA 0.499 63.611 63.100 0.020 0.000 0.765 193 P CB 0.727 32.475 31.700 0.081 0.000 0.828 194 I N 4.964 125.521 120.570 -0.022 0.000 2.900 194 I HA 0.027 nan 4.170 nan 0.000 0.251 194 I C 0.758 176.879 176.117 0.006 0.000 1.102 194 I CA 0.768 62.060 61.300 -0.014 0.000 1.457 194 I CB 0.881 38.860 38.000 -0.034 0.000 1.285 194 I HN 0.449 8.526 8.210 -0.045 0.106 0.459 195 S N -0.254 115.455 115.700 0.016 0.000 2.841 195 S HA 0.229 nan 4.470 nan 0.000 0.318 195 S C -0.522 174.093 174.600 0.025 0.000 1.127 195 S CA -0.797 57.432 58.200 0.048 0.000 0.883 195 S CB 2.828 66.087 63.200 0.099 0.000 1.271 195 S HN -0.381 7.932 8.310 0.004 0.000 0.567 196 D N -1.121 119.291 120.400 0.022 0.000 2.312 196 D HA -0.037 nan 4.640 nan 0.000 0.211 196 D C 0.860 176.900 176.300 -0.434 0.000 0.964 196 D CA 2.533 56.408 54.000 -0.210 0.000 0.877 196 D CB 0.217 40.831 40.800 -0.311 0.000 0.924 196 D HN 0.325 8.767 8.370 0.120 0.000 0.515 197 H N -2.606 116.462 119.070 -0.004 0.000 2.893 197 H HA 0.293 nan 4.556 nan 0.000 0.270 197 H C -0.669 174.645 175.328 -0.024 0.000 1.095 197 H CA -0.548 55.495 56.048 -0.007 0.000 1.186 197 H CB 1.730 31.488 29.762 -0.006 0.000 1.562 197 H HN -0.183 8.171 8.280 0.212 0.052 0.536 198 E N -1.742 118.491 120.200 0.055 0.000 2.383 198 E HA 0.636 nan 4.350 nan 0.000 0.275 198 E C -2.309 174.248 176.600 -0.072 0.000 0.918 198 E CA -0.989 55.398 56.400 -0.020 0.000 0.764 198 E CB 4.819 34.506 29.700 -0.022 0.000 1.252 198 E HN -0.612 7.672 8.360 0.057 0.110 0.449 199 A N 0.832 123.553 122.820 -0.165 0.000 2.524 199 A HA 0.831 nan 4.320 nan 0.000 0.286 199 A C -2.157 175.214 177.584 -0.354 0.000 1.203 199 A CA -1.405 50.467 52.037 -0.275 0.000 0.736 199 A CB 3.906 22.644 19.000 -0.437 0.000 1.322 199 A HN 0.773 8.809 8.150 -0.188 0.000 0.424 200 T N 0.276 114.584 114.554 -0.409 0.000 2.841 200 T HA 0.644 nan 4.350 nan 0.000 0.285 200 T C -1.286 173.188 174.700 -0.377 0.000 0.991 200 T CA -0.135 61.766 62.100 -0.333 0.000 0.966 200 T CB 1.269 70.022 68.868 -0.193 0.000 0.962 200 T HN 0.141 7.985 8.240 -0.458 0.121 0.438 201 L N 5.753 126.734 121.223 -0.404 0.000 2.282 201 L HA 0.625 nan 4.340 nan 0.000 0.288 201 L C -1.953 174.935 176.870 0.030 0.000 1.033 201 L CA -0.871 53.787 54.840 -0.303 0.000 0.807 201 L CB 1.697 43.395 42.059 -0.602 0.000 1.209 201 L HN 0.864 8.816 8.230 -0.463 0.000 0.423 202 R N 4.758 125.379 120.500 0.202 0.000 2.371 202 R HA 0.459 nan 4.340 nan 0.000 0.312 202 R C -1.645 174.809 176.300 0.256 0.000 0.980 202 R CA -1.404 54.779 56.100 0.138 0.000 0.867 202 R CB 1.611 31.809 30.300 -0.170 0.000 1.163 202 R HN 0.275 8.663 8.270 0.198 0.000 0.492 203 c N 8.482 127.243 118.600 0.269 0.000 2.464 203 c HA 0.399 nan 4.570 nan 0.000 0.370 203 c C -1.008 173.060 174.090 -0.037 0.000 1.267 203 c CA -0.838 55.525 56.329 0.057 0.000 1.781 203 c CB -0.528 41.733 42.510 -0.415 0.000 2.431 203 c HN 0.818 9.310 8.230 0.437 0.000 0.556 204 W N 7.626 128.880 121.300 -0.077 0.000 2.509 204 W HA 0.503 nan 4.660 nan 0.000 0.351 204 W C -1.858 174.570 176.519 -0.151 0.000 1.107 204 W CA -1.419 55.858 57.345 -0.112 0.000 1.264 204 W CB 2.725 31.969 29.460 -0.361 0.000 1.312 204 W HN 0.764 9.119 8.180 0.292 0.000 0.608 205 A N -0.484 122.484 122.820 0.247 0.000 2.476 205 A HA 0.765 nan 4.320 nan 0.000 0.280 205 A C -2.486 175.323 177.584 0.376 0.000 1.081 205 A CA -0.251 51.865 52.037 0.133 0.000 0.753 205 A CB 1.638 20.581 19.000 -0.095 0.000 1.248 205 A HN 0.319 8.717 8.150 0.414 0.000 0.424 206 L N 1.493 122.923 121.223 0.344 0.000 2.279 206 L HA 0.547 nan 4.340 nan 0.000 0.262 206 L C 0.923 178.020 176.870 0.379 0.000 1.019 206 L CA -2.264 52.809 54.840 0.389 0.000 0.823 206 L CB 2.320 44.540 42.059 0.269 0.000 1.358 206 L HN 0.699 9.067 8.230 0.230 0.000 0.432 207 G N -0.612 108.325 108.800 0.228 0.000 2.441 207 G HA2 -0.413 nan 3.960 nan 0.000 0.298 207 G HA3 -0.413 nan 3.960 nan 0.000 0.298 207 G C -0.600 174.422 174.900 0.205 0.000 0.949 207 G CA 1.065 46.246 45.100 0.135 0.000 1.072 207 G HN 0.514 8.911 8.290 0.179 0.000 0.512 208 F N -3.716 116.301 119.950 0.113 0.000 2.461 208 F HA 1.007 nan 4.527 nan 0.000 0.332 208 F C -2.496 173.510 175.800 0.344 0.000 1.073 208 F CA -3.615 54.434 58.000 0.082 0.000 1.017 208 F CB 2.033 40.884 39.000 -0.248 0.000 1.301 208 F HN -0.499 7.757 8.300 -0.073 0.000 0.492 209 Y N -1.757 118.820 120.300 0.461 0.000 2.457 209 Y HA 0.293 nan 4.550 nan 0.000 0.322 209 Y C -3.074 173.101 175.900 0.459 0.000 1.218 209 Y CA -1.256 57.115 58.100 0.453 0.000 1.116 209 Y CB 3.006 41.637 38.460 0.285 0.000 1.335 209 Y HN 0.126 8.794 8.280 0.647 0.000 0.452 210 P HA 0.162 nan 4.420 nan 0.000 0.275 210 P C -1.230 176.002 177.300 -0.112 0.000 1.270 210 P CA -0.523 62.085 63.100 -0.820 0.000 0.791 210 P CB 1.377 32.682 31.700 -0.658 0.000 1.089 211 A N -2.843 119.725 122.820 -0.419 0.000 2.067 211 A HA -0.178 nan 4.320 nan 0.000 0.219 211 A C 0.312 177.849 177.584 -0.078 0.000 1.158 211 A CA 1.378 53.102 52.037 -0.521 0.000 0.661 211 A CB 0.212 18.412 19.000 -1.333 0.000 0.801 211 A HN 0.286 8.418 8.150 -0.568 -0.323 0.452 212 E N -1.466 118.676 120.200 -0.097 0.000 2.417 212 E HA -0.163 nan 4.350 nan 0.000 0.261 212 E C -1.561 175.073 176.600 0.056 0.000 1.000 212 E CA 0.831 57.194 56.400 -0.061 0.000 0.919 212 E CB 0.237 29.862 29.700 -0.126 0.000 0.955 212 E HN -0.266 7.952 8.360 -0.180 0.034 0.455 213 I N 3.013 123.598 120.570 0.026 0.000 3.021 213 I HA 0.403 nan 4.170 nan 0.000 0.305 213 I C -1.772 174.304 176.117 -0.069 0.000 1.434 213 I CA -0.896 60.400 61.300 -0.007 0.000 0.969 213 I CB 3.713 41.631 38.000 -0.136 0.000 1.328 213 I HN 0.014 8.215 8.210 -0.015 0.000 0.486 214 T N 5.882 120.378 114.554 -0.096 0.000 2.991 214 T HA 0.471 nan 4.350 nan 0.000 0.303 214 T C -1.821 172.812 174.700 -0.113 0.000 1.015 214 T CA -0.016 62.029 62.100 -0.092 0.000 1.007 214 T CB 2.002 70.829 68.868 -0.067 0.000 1.034 214 T HN 0.063 8.240 8.240 -0.105 0.000 0.446 215 L N 4.316 125.465 121.223 -0.124 0.000 2.346 215 L HA 0.818 nan 4.340 nan 0.000 0.276 215 L C -0.651 176.131 176.870 -0.146 0.000 1.006 215 L CA -0.809 53.933 54.840 -0.163 0.000 0.817 215 L CB 2.286 44.225 42.059 -0.200 0.000 1.272 215 L HN 0.347 8.510 8.230 -0.112 0.000 0.421 216 T N 3.025 117.486 114.554 -0.156 0.000 3.032 216 T HA 0.393 nan 4.350 nan 0.000 0.312 216 T C -1.870 172.805 174.700 -0.040 0.000 1.078 216 T CA -0.295 61.753 62.100 -0.087 0.000 1.028 216 T CB 2.530 71.354 68.868 -0.074 0.000 1.091 216 T HN 0.400 8.541 8.240 -0.166 0.000 0.457 217 W N 4.270 125.632 121.300 0.103 0.000 2.338 217 W HA 0.310 nan 4.660 nan 0.000 0.307 217 W C -0.547 176.067 176.519 0.159 0.000 1.167 217 W CA -1.026 56.427 57.345 0.180 0.000 1.208 217 W CB 1.027 30.616 29.460 0.214 0.000 1.228 217 W HN 0.541 8.871 8.180 0.249 0.000 0.499 218 Q N 3.409 123.506 119.800 0.495 0.000 2.321 218 Q HA 0.332 nan 4.340 nan 0.000 0.270 218 Q C -2.011 174.090 176.000 0.168 0.000 1.032 218 Q CA -1.625 54.319 55.803 0.235 0.000 0.784 218 Q CB 3.661 32.413 28.738 0.022 0.000 1.264 218 Q HN 0.890 9.475 8.270 0.706 0.109 0.448 219 Q N 3.445 123.207 119.800 -0.064 0.000 2.271 219 Q HA 0.114 nan 4.340 nan 0.000 0.258 219 Q C -0.387 175.491 176.000 -0.203 0.000 0.936 219 Q CA -0.660 54.923 55.803 -0.368 0.000 0.909 219 Q CB 1.080 29.349 28.738 -0.781 0.000 1.253 219 Q HN 0.407 8.659 8.270 -0.030 0.000 0.440 220 D N 6.748 127.044 120.400 -0.173 0.000 2.706 220 D HA -0.442 nan 4.640 nan 0.000 0.230 220 D C 0.368 176.649 176.300 -0.033 0.000 1.184 220 D CA 1.461 55.409 54.000 -0.086 0.000 0.628 220 D CB -1.788 38.948 40.800 -0.107 0.000 1.019 220 D HN 0.719 8.958 8.370 -0.219 0.000 0.415 221 G N -5.069 103.738 108.800 0.012 0.000 2.498 221 G HA2 -0.553 nan 3.960 nan 0.000 0.229 221 G HA3 -0.553 nan 3.960 nan 0.000 0.229 221 G C -0.193 174.713 174.900 0.010 0.000 1.156 221 G CA 0.295 45.414 45.100 0.032 0.000 0.680 221 G HN 0.191 8.502 8.290 0.036 0.000 0.512 222 E N 2.601 122.793 120.200 -0.013 0.000 2.494 222 E HA -0.075 nan 4.350 nan 0.000 0.262 222 E C 0.063 176.670 176.600 0.011 0.000 1.294 222 E CA 0.571 56.966 56.400 -0.008 0.000 1.062 222 E CB 0.771 30.458 29.700 -0.023 0.000 0.982 222 E HN -0.208 8.023 8.360 -0.030 0.111 0.495 223 G N -2.598 106.228 108.800 0.043 0.000 2.531 223 G HA2 0.112 nan 3.960 nan 0.000 0.313 223 G HA3 0.112 nan 3.960 nan 0.000 0.313 223 G C -1.677 173.355 174.900 0.220 0.000 1.238 223 G CA -0.416 44.731 45.100 0.079 0.000 0.994 223 G HN -0.072 8.243 8.290 0.042 0.000 0.493 224 H N -2.619 116.496 119.070 0.075 0.000 2.984 224 H HA 0.118 nan 4.556 nan 0.000 0.298 224 H C -0.939 174.464 175.328 0.124 0.000 1.378 224 H CA 0.589 56.706 56.048 0.114 0.000 1.241 224 H CB 2.927 32.801 29.762 0.187 0.000 1.894 224 H HN 0.079 8.462 8.280 0.172 0.000 0.511 225 T N 2.953 117.247 114.554 -0.433 0.000 5.391 225 T HA -0.017 nan 4.350 nan 0.000 0.330 225 T C -0.789 173.693 174.700 -0.363 0.000 0.913 225 T CA 0.589 62.535 62.100 -0.257 0.000 0.404 225 T CB -0.183 68.647 68.868 -0.064 0.000 0.485 225 T HN 0.354 7.914 8.240 -1.134 0.000 0.217 226 Q N 2.130 121.495 119.800 -0.725 0.000 3.122 226 Q HA 0.020 nan 4.340 nan 0.000 0.360 226 Q C -1.099 174.795 176.000 -0.176 0.000 1.300 226 Q CA -0.136 55.462 55.803 -0.342 0.000 0.982 226 Q CB -0.761 27.844 28.738 -0.222 0.000 1.534 226 Q HN 0.194 7.456 8.270 -1.680 0.000 0.474 227 D N -2.829 117.486 120.400 -0.141 0.000 4.406 227 D HA -0.115 nan 4.640 nan 0.000 0.100 227 D C -1.820 174.454 176.300 -0.042 0.000 0.408 227 D CA 0.503 54.459 54.000 -0.074 0.000 0.585 227 D CB 0.143 40.902 40.800 -0.069 0.000 1.627 227 D HN -0.215 7.959 8.370 -0.154 0.102 0.075 228 T N 1.901 116.438 114.554 -0.028 0.000 2.855 228 T HA 0.004 nan 4.350 nan 0.000 0.290 228 T C -0.832 173.911 174.700 0.073 0.000 0.941 228 T CA 1.037 63.185 62.100 0.081 0.000 1.030 228 T CB -0.630 68.322 68.868 0.140 0.000 0.935 228 T HN -0.707 7.353 8.240 -0.082 0.130 0.564 229 E N 7.796 128.059 120.200 0.105 0.000 2.283 229 E HA 0.144 nan 4.350 nan 0.000 0.278 229 E C -1.996 174.622 176.600 0.031 0.000 1.027 229 E CA -0.203 56.237 56.400 0.067 0.000 0.843 229 E CB 1.842 31.615 29.700 0.122 0.000 1.062 229 E HN -0.232 8.211 8.360 0.139 0.000 0.401 230 L N 4.348 125.493 121.223 -0.131 0.000 2.408 230 L HA 0.680 nan 4.340 nan 0.000 0.268 230 L C -1.430 175.166 176.870 -0.456 0.000 0.986 230 L CA -1.444 53.232 54.840 -0.273 0.000 0.820 230 L CB 2.873 44.842 42.059 -0.150 0.000 1.303 230 L HN 0.023 8.181 8.230 -0.119 0.000 0.411 231 V N 1.482 120.958 119.914 -0.729 0.000 2.630 231 V HA 0.546 nan 4.120 nan 0.000 0.305 231 V C -1.402 174.455 176.094 -0.396 0.000 1.046 231 V CA -2.962 58.949 62.300 -0.648 0.000 0.934 231 V CB 2.275 33.501 31.823 -0.995 0.000 1.003 231 V HN 0.091 7.769 8.190 -0.852 0.000 0.451 232 E N 3.608 123.651 120.200 -0.262 0.000 2.465 232 E HA -0.203 nan 4.350 nan 0.000 0.260 232 E C -0.432 176.088 176.600 -0.133 0.000 0.980 232 E CA 0.053 56.353 56.400 -0.166 0.000 0.927 232 E CB 0.839 30.465 29.700 -0.123 0.000 0.934 232 E HN 0.286 8.496 8.360 -0.250 0.000 0.459 233 T N 6.087 120.588 114.554 -0.087 0.000 2.849 233 T HA -0.131 nan 4.350 nan 0.000 0.289 233 T C -0.734 173.976 174.700 0.016 0.000 1.010 233 T CA 1.137 63.230 62.100 -0.012 0.000 1.161 233 T CB -0.073 68.779 68.868 -0.026 0.000 0.989 233 T HN 0.157 8.340 8.240 -0.095 0.000 0.523 234 R N 4.357 124.908 120.500 0.084 0.000 2.892 234 R HA 0.696 nan 4.340 nan 0.000 0.265 234 R C -2.655 173.772 176.300 0.212 0.000 1.025 234 R CA -3.461 52.710 56.100 0.119 0.000 0.982 234 R CB 1.079 31.420 30.300 0.069 0.000 1.185 234 R HN 0.356 8.686 8.270 0.101 0.000 0.484 235 P HA 0.276 nan 4.420 nan 0.000 0.284 235 P C -1.234 176.019 177.300 -0.079 0.000 1.253 235 P CA -0.627 62.460 63.100 -0.022 0.000 0.800 235 P CB 1.398 33.087 31.700 -0.018 0.000 0.961 236 A N 3.221 125.929 122.820 -0.187 0.000 1.930 236 A HA -0.093 nan 4.320 nan 0.000 0.215 236 A C 0.763 178.298 177.584 -0.082 0.000 1.176 236 A CA 0.961 52.940 52.037 -0.097 0.000 0.632 236 A CB 0.604 19.535 19.000 -0.116 0.000 0.819 236 A HN 0.894 8.726 8.150 -0.374 0.094 0.445 237 G N -2.488 106.234 108.800 -0.131 0.000 2.184 237 G HA2 -0.309 nan 3.960 nan 0.000 0.206 237 G HA3 -0.309 nan 3.960 nan 0.000 0.206 237 G C -0.420 174.425 174.900 -0.090 0.000 0.995 237 G CA 0.146 45.192 45.100 -0.089 0.000 0.651 237 G HN 0.170 8.297 8.290 -0.209 0.037 0.511 238 D N 0.069 120.401 120.400 -0.113 0.000 2.440 238 D HA 0.104 nan 4.640 nan 0.000 0.216 238 D C 1.184 177.415 176.300 -0.113 0.000 1.150 238 D CA -1.045 52.903 54.000 -0.088 0.000 0.832 238 D CB 0.083 40.846 40.800 -0.061 0.000 0.992 238 D HN -0.184 8.045 8.370 -0.144 0.055 0.502 239 G N -1.722 106.970 108.800 -0.180 0.000 2.238 239 G HA2 -0.264 nan 3.960 nan 0.000 0.217 239 G HA3 -0.264 nan 3.960 nan 0.000 0.217 239 G C -0.531 174.177 174.900 -0.320 0.000 0.996 239 G CA -0.008 44.976 45.100 -0.192 0.000 0.632 239 G HN -0.015 8.078 8.290 -0.214 0.069 0.503 240 T N -0.892 113.450 114.554 -0.353 0.000 2.937 240 T HA 0.720 nan 4.350 nan 0.000 0.283 240 T C -1.781 172.450 174.700 -0.781 0.000 1.012 240 T CA -1.646 60.223 62.100 -0.383 0.000 0.997 240 T CB 2.205 71.004 68.868 -0.115 0.000 1.136 240 T HN -0.347 7.967 8.240 -0.270 -0.235 0.551 241 F N -1.742 117.957 119.950 -0.419 0.000 2.631 241 F HA 0.980 nan 4.527 nan 0.000 0.350 241 F C -1.470 173.869 175.800 -0.768 0.000 1.080 241 F CA -1.775 55.865 58.000 -0.599 0.000 1.026 241 F CB 3.805 42.369 39.000 -0.728 0.000 1.347 241 F HN 0.615 8.698 8.300 -0.361 0.000 0.501 242 Q N -3.941 115.774 119.800 -0.142 0.000 2.522 242 Q HA 0.794 nan 4.340 nan 0.000 0.285 242 Q C -2.497 173.743 176.000 0.401 0.000 0.982 242 Q CA -0.817 55.163 55.803 0.296 0.000 0.805 242 Q CB 4.541 33.451 28.738 0.287 0.000 1.457 242 Q HN 0.653 8.939 8.270 0.027 0.000 0.394 243 K N 0.720 121.396 120.400 0.461 0.000 2.610 243 K HA 0.380 nan 4.320 nan 0.000 0.278 243 K C -3.003 173.678 176.600 0.135 0.000 0.964 243 K CA -0.328 56.074 56.287 0.192 0.000 0.859 243 K CB 3.934 36.551 32.500 0.194 0.000 1.434 243 K HN 0.475 9.052 8.250 0.545 0.000 0.410 244 W N -1.736 119.461 121.300 -0.173 0.000 3.107 244 W HA 0.560 nan 4.660 nan 0.000 0.331 244 W C -2.878 173.475 176.519 -0.277 0.000 1.204 244 W CA -2.280 54.847 57.345 -0.364 0.000 1.184 244 W CB 3.737 32.667 29.460 -0.883 0.000 1.421 244 W HN 0.073 8.003 8.180 -0.417 0.000 0.544 245 A N -0.832 122.167 122.820 0.299 0.000 2.374 245 A HA 0.886 nan 4.320 nan 0.000 0.305 245 A C -2.775 175.163 177.584 0.590 0.000 1.053 245 A CA -1.238 50.991 52.037 0.320 0.000 0.726 245 A CB 3.301 22.310 19.000 0.015 0.000 1.229 245 A HN 0.623 8.862 8.150 0.148 0.000 0.431 246 A N 3.230 126.447 122.820 0.661 0.000 2.346 246 A HA 1.081 nan 4.320 nan 0.000 0.313 246 A C -2.404 175.341 177.584 0.269 0.000 1.140 246 A CA -2.424 49.886 52.037 0.455 0.000 0.826 246 A CB 3.372 22.472 19.000 0.167 0.000 1.332 246 A HN 0.721 9.242 8.150 0.619 0.000 0.457 247 V N -1.055 118.797 119.914 -0.103 0.000 2.950 247 V HA 0.318 nan 4.120 nan 0.000 0.295 247 V C -2.293 173.576 176.094 -0.375 0.000 1.297 247 V CA -0.413 61.710 62.300 -0.295 0.000 0.962 247 V CB 4.335 35.783 31.823 -0.626 0.000 1.081 247 V HN 0.243 8.340 8.190 -0.155 0.000 0.432 248 V N 8.153 127.907 119.914 -0.266 0.000 2.461 248 V HA 0.512 nan 4.120 nan 0.000 0.275 248 V C -1.256 174.636 176.094 -0.337 0.000 1.047 248 V CA -0.395 61.746 62.300 -0.265 0.000 0.955 248 V CB -0.053 31.679 31.823 -0.152 0.000 0.988 248 V HN -0.030 8.051 8.190 -0.182 0.000 0.471 249 V N 7.474 127.141 119.914 -0.411 0.000 2.823 249 V HA 0.485 nan 4.120 nan 0.000 0.312 249 V C -2.944 173.014 176.094 -0.227 0.000 1.072 249 V CA -3.540 58.486 62.300 -0.456 0.000 0.937 249 V CB 3.656 35.000 31.823 -0.798 0.000 1.013 249 V HN 0.466 8.420 8.190 -0.393 0.000 0.430 250 P HA 0.232 nan 4.420 nan 0.000 0.276 250 P C -1.229 176.071 177.300 -0.000 0.000 1.243 250 P CA -0.693 62.399 63.100 -0.013 0.000 0.768 250 P CB -0.196 31.527 31.700 0.039 0.000 0.856 251 S N 5.452 121.155 115.700 0.006 0.000 2.573 251 S HA -0.549 nan 4.470 nan 0.000 0.297 251 S C 0.806 175.437 174.600 0.052 0.000 1.280 251 S CA 1.220 59.437 58.200 0.028 0.000 1.061 251 S CB -0.381 62.827 63.200 0.013 0.000 0.812 251 S HN -0.088 8.106 8.310 0.006 0.120 0.500 252 G N 6.026 114.876 108.800 0.083 0.000 2.217 252 G HA2 -0.361 nan 3.960 nan 0.000 0.246 252 G HA3 -0.361 nan 3.960 nan 0.000 0.246 252 G C 0.081 175.046 174.900 0.108 0.000 0.990 252 G CA 0.543 45.697 45.100 0.090 0.000 0.627 252 G HN 0.575 9.338 8.290 0.103 -0.411 0.522 253 E N -0.807 119.465 120.200 0.120 0.000 2.481 253 E HA 0.047 nan 4.350 nan 0.000 0.198 253 E C 1.087 177.831 176.600 0.240 0.000 1.027 253 E CA -0.181 56.316 56.400 0.162 0.000 0.900 253 E CB 0.167 29.979 29.700 0.187 0.000 0.993 253 E HN -0.385 7.960 8.360 0.099 0.074 0.482 254 E N 0.079 120.400 120.200 0.203 0.000 2.136 254 E HA -0.403 nan 4.350 nan 0.000 0.202 254 E C 2.320 179.111 176.600 0.317 0.000 1.019 254 E CA 3.679 60.217 56.400 0.229 0.000 0.819 254 E CB -1.348 28.516 29.700 0.274 0.000 0.739 254 E HN 0.512 8.896 8.360 0.170 0.078 0.458 255 Q N -1.872 118.090 119.800 0.269 0.000 2.170 255 Q HA -0.248 nan 4.340 nan 0.000 0.203 255 Q C 2.667 178.766 176.000 0.164 0.000 0.976 255 Q CA 2.878 58.812 55.803 0.218 0.000 0.858 255 Q CB -0.526 28.300 28.738 0.147 0.000 0.907 255 Q HN 0.223 8.611 8.270 0.237 0.024 0.433 256 R N -1.106 119.462 120.500 0.113 0.000 2.117 256 R HA -0.329 nan 4.340 nan 0.000 0.243 256 R C 0.613 176.799 176.300 -0.191 0.000 1.143 256 R CA 2.824 58.870 56.100 -0.090 0.000 0.968 256 R CB 0.244 30.385 30.300 -0.266 0.000 0.863 256 R HN -0.157 8.085 8.270 0.153 0.121 0.444 257 Y N -3.462 116.858 120.300 0.033 0.000 2.299 257 Y HA 0.124 nan 4.550 nan 0.000 0.326 257 Y C -0.403 175.664 175.900 0.278 0.000 1.164 257 Y CA 0.154 58.296 58.100 0.070 0.000 1.234 257 Y CB 0.678 39.045 38.460 -0.155 0.000 1.219 257 Y HN -0.809 7.688 8.280 0.402 0.024 0.497 258 T N -1.033 113.880 114.554 0.598 0.000 2.933 258 T HA 0.327 nan 4.350 nan 0.000 0.305 258 T C -2.384 172.716 174.700 0.667 0.000 1.092 258 T CA -1.878 60.571 62.100 0.583 0.000 1.008 258 T CB 3.158 72.214 68.868 0.313 0.000 1.102 258 T HN 0.706 9.204 8.240 0.602 0.104 0.469 259 c N 4.680 123.409 118.600 0.215 0.000 2.319 259 c HA 0.778 nan 4.570 nan 0.000 0.335 259 c C -1.205 172.820 174.090 -0.109 0.000 1.274 259 c CA -2.276 53.867 56.329 -0.311 0.000 1.806 259 c CB 0.317 42.226 42.510 -1.001 0.000 2.329 259 c HN 0.214 8.577 8.230 0.221 0.000 0.524 260 H N 7.633 126.590 119.070 -0.189 0.000 2.457 260 H HA 0.653 nan 4.556 nan 0.000 0.335 260 H C -1.326 173.915 175.328 -0.145 0.000 1.115 260 H CA -1.615 54.367 56.048 -0.109 0.000 1.219 260 H CB 1.773 31.504 29.762 -0.052 0.000 1.471 260 H HN 0.942 9.204 8.280 0.162 0.115 0.491 261 V N 4.308 124.202 119.914 -0.033 0.000 2.483 261 V HA 0.345 nan 4.120 nan 0.000 0.297 261 V C -1.480 174.585 176.094 -0.048 0.000 1.027 261 V CA -0.762 61.491 62.300 -0.079 0.000 0.855 261 V CB 1.555 33.306 31.823 -0.121 0.000 0.995 261 V HN 0.714 8.880 8.190 -0.041 0.000 0.424 262 Q N 7.612 127.383 119.800 -0.048 0.000 2.333 262 Q HA 0.535 nan 4.340 nan 0.000 0.267 262 Q C -2.152 173.857 176.000 0.014 0.000 1.012 262 Q CA -1.576 54.216 55.803 -0.018 0.000 0.824 262 Q CB 3.208 31.932 28.738 -0.023 0.000 1.290 262 Q HN 0.350 8.578 8.270 -0.071 0.000 0.449 263 H N 2.950 121.961 119.070 -0.098 0.000 3.086 263 H HA 0.132 nan 4.556 nan 0.000 0.353 263 H C -0.461 174.835 175.328 -0.053 0.000 1.134 263 H CA -0.130 55.861 56.048 -0.096 0.000 1.248 263 H CB 2.947 32.628 29.762 -0.134 0.000 1.878 263 H HN 0.390 8.699 8.280 0.049 0.000 0.527 264 E N 7.765 127.701 120.200 -0.440 0.000 2.273 264 E HA -0.300 nan 4.350 nan 0.000 0.198 264 E C 0.563 177.086 176.600 -0.128 0.000 1.002 264 E CA 2.182 58.417 56.400 -0.274 0.000 0.828 264 E CB 0.021 29.525 29.700 -0.327 0.000 0.747 264 E HN 0.821 8.746 8.360 -0.724 0.000 0.491 265 G N -2.634 106.164 108.800 -0.004 0.000 2.920 265 G HA2 -0.143 nan 3.960 nan 0.000 0.208 265 G HA3 -0.143 nan 3.960 nan 0.000 0.208 265 G C -0.564 174.414 174.900 0.130 0.000 1.159 265 G CA -0.010 45.187 45.100 0.162 0.000 0.784 265 G HN -0.141 8.037 8.290 -0.096 0.054 0.535 266 L N 0.657 121.943 121.223 0.104 0.000 2.295 266 L HA 0.309 nan 4.340 nan 0.000 0.285 266 L C -1.004 175.885 176.870 0.031 0.000 1.035 266 L CA -2.718 52.160 54.840 0.064 0.000 0.806 266 L CB 0.610 42.702 42.059 0.055 0.000 1.214 266 L HN -0.283 7.814 8.230 0.101 0.194 0.426 267 P HA -0.118 nan 4.420 nan 0.000 0.216 267 P C -1.139 176.166 177.300 0.009 0.000 1.150 267 P CA 1.657 64.767 63.100 0.016 0.000 0.837 267 P CB 0.403 32.114 31.700 0.018 0.000 0.786 268 E N -2.879 117.327 120.200 0.010 0.000 2.407 268 E HA 0.332 nan 4.350 nan 0.000 0.279 268 E C -2.866 173.737 176.600 0.005 0.000 1.012 268 E CA -2.664 53.740 56.400 0.006 0.000 0.800 268 E CB 0.927 30.631 29.700 0.006 0.000 1.276 268 E HN -0.312 8.045 8.360 0.015 0.012 0.452 269 P HA -0.016 nan 4.420 nan 0.000 0.270 269 P C -1.506 175.784 177.300 -0.017 0.000 1.216 269 P CA 0.190 63.290 63.100 0.000 0.000 0.788 269 P CB 0.500 32.210 31.700 0.018 0.000 0.883 270 V N -0.664 119.227 119.914 -0.039 0.000 2.789 270 V HA 0.264 nan 4.120 nan 0.000 0.311 270 V C -0.819 175.198 176.094 -0.129 0.000 1.073 270 V CA -0.477 61.786 62.300 -0.061 0.000 0.921 270 V CB 3.639 35.437 31.823 -0.042 0.000 1.009 270 V HN -0.028 8.140 8.190 -0.036 0.000 0.426 271 T N 6.441 120.904 114.554 -0.152 0.000 2.824 271 T HA 0.643 nan 4.350 nan 0.000 0.282 271 T C -1.355 173.284 174.700 -0.101 0.000 0.993 271 T CA -0.449 61.502 62.100 -0.248 0.000 0.967 271 T CB 0.993 69.643 68.868 -0.364 0.000 0.960 271 T HN 0.184 8.364 8.240 -0.099 0.000 0.441 272 L N 4.313 125.503 121.223 -0.055 0.000 2.286 272 L HA 0.643 nan 4.340 nan 0.000 0.265 272 L C -0.055 176.917 176.870 0.169 0.000 1.012 272 L CA -2.731 52.149 54.840 0.065 0.000 0.818 272 L CB 2.470 44.583 42.059 0.089 0.000 1.337 272 L HN 0.516 8.682 8.230 -0.107 0.000 0.438 273 R N -1.119 119.528 120.500 0.245 0.000 2.771 273 R HA -0.037 nan 4.340 nan 0.000 0.177 273 R C -1.942 174.637 176.300 0.464 0.000 0.937 273 R CA 0.159 56.455 56.100 0.326 0.000 1.536 273 R CB 2.717 33.146 30.300 0.215 0.000 1.696 273 R HN 0.348 8.754 8.270 0.227 0.000 0.550 274 W N 0.000 121.399 121.300 0.164 0.000 2.388 274 W HA 0.000 nan 4.660 nan 0.000 0.303 274 W CA 0.000 57.432 57.345 0.146 0.000 1.226 274 W CB 0.000 29.573 29.460 0.189 0.000 1.126 274 W HN 0.000 8.364 8.180 0.307 0.000 0.535