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 3hho_1_B DATA FIRST_RESID 2 DATA SEQUENCE NYFELFGLPI QFELDGSLLS SQFRALQKRF HPDNFATASE RDRLXAVQQA DATA SEQUENCE AQINDAYQTL KDPLRRAEYL LSLQGIEXNA EQQTLQDPXF LXEQXELREE DATA SEQUENCE LESVTACADP EAALVAFDTK VTAXQRHYLA QLQGQLAQSE WLAAADQIRK DATA SEQUENCE LKFIAKLKNE VERVEDQLL 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.619 175.510 0.181 0.000 1.280 2 N CA 0.000 53.110 53.050 0.100 0.000 0.885 2 N CB 0.000 38.584 38.487 0.161 0.000 1.341 3 Y N 2.075 122.475 120.300 0.168 0.000 2.569 3 Y HA 0.027 4.576 4.550 -0.001 0.000 0.293 3 Y C 1.516 177.352 175.900 -0.107 0.000 1.144 3 Y CA 0.788 58.826 58.100 -0.103 0.000 1.321 3 Y CB -0.245 37.882 38.460 -0.556 0.000 0.982 3 Y HN 0.502 nan 8.280 nan 0.000 0.558 4 F N -0.276 119.857 119.950 0.306 0.000 2.317 4 F HA -0.013 4.514 4.527 -0.001 0.000 0.293 4 F C 2.066 177.992 175.800 0.210 0.000 1.085 4 F CA 0.681 58.817 58.000 0.226 0.000 1.390 4 F CB -0.510 38.604 39.000 0.189 0.000 1.077 4 F HN -0.001 nan 8.300 nan 0.000 0.517 5 E N 0.310 120.724 120.200 0.357 0.000 2.085 5 E HA -0.240 4.109 4.350 -0.001 0.000 0.194 5 E C 2.048 178.790 176.600 0.236 0.000 0.994 5 E CA 1.285 57.831 56.400 0.243 0.000 0.801 5 E CB -0.425 29.383 29.700 0.178 0.000 0.743 5 E HN 0.217 nan 8.360 nan 0.000 0.453 6 L N 0.112 121.498 121.223 0.272 0.000 1.933 6 L HA -0.195 4.144 4.340 -0.001 0.000 0.220 6 L C 1.967 178.998 176.870 0.269 0.000 1.078 6 L CA 1.797 56.799 54.840 0.270 0.000 0.773 6 L CB -0.440 41.845 42.059 0.377 0.000 0.890 6 L HN 0.098 nan 8.230 nan 0.000 0.434 7 F N -0.111 119.916 119.950 0.127 0.000 2.771 7 F HA 0.126 4.652 4.527 -0.001 0.000 0.299 7 F C 1.671 177.553 175.800 0.137 0.000 1.177 7 F CA 0.420 58.497 58.000 0.128 0.000 1.450 7 F CB -0.540 38.531 39.000 0.119 0.000 1.114 7 F HN 0.359 nan 8.300 nan 0.000 0.587 8 G N 1.155 110.137 108.800 0.303 0.000 2.283 8 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.280 8 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.280 8 G C -0.085 174.952 174.900 0.229 0.000 1.029 8 G CA 0.198 45.433 45.100 0.225 0.000 0.840 8 G HN 0.274 nan 8.290 nan 0.000 0.505 9 L N -0.760 120.644 121.223 0.301 0.000 2.440 9 L HA 0.766 5.106 4.340 -0.001 0.000 0.262 9 L C -1.657 175.343 176.870 0.217 0.000 1.072 9 L CA -2.536 52.462 54.840 0.264 0.000 0.798 9 L CB -0.010 42.234 42.059 0.309 0.000 1.307 9 L HN -0.114 nan 8.230 nan 0.000 0.475 10 P HA 0.188 nan 4.420 nan 0.000 0.274 10 P C -0.225 176.909 177.300 -0.276 0.000 1.231 10 P CA -0.337 62.752 63.100 -0.019 0.000 0.790 10 P CB 0.442 32.128 31.700 -0.024 0.000 0.951 11 I N 1.664 121.999 120.570 -0.391 0.000 2.546 11 I HA -0.010 4.159 4.170 -0.001 0.000 0.275 11 I C 1.051 176.780 176.117 -0.646 0.000 1.032 11 I CA 0.747 61.536 61.300 -0.852 0.000 2.040 11 I CB -1.698 36.079 38.000 -0.372 0.000 1.464 11 I HN 0.475 nan 8.210 nan 0.000 0.865 12 Q N 0.292 119.754 119.800 -0.563 0.000 2.378 12 Q HA 0.294 4.633 4.340 -0.001 0.000 0.276 12 Q C 0.226 176.234 176.000 0.013 0.000 1.083 12 Q CA -0.702 55.002 55.803 -0.166 0.000 0.856 12 Q CB 1.596 30.303 28.738 -0.052 0.000 1.383 12 Q HN 0.138 nan 8.270 nan 0.000 0.458 13 F N 0.775 120.735 119.950 0.018 0.000 2.317 13 F HA 0.236 4.762 4.527 -0.002 0.000 0.293 13 F C 0.108 175.958 175.800 0.083 0.000 1.085 13 F CA 0.257 58.315 58.000 0.097 0.000 1.390 13 F CB 0.326 39.380 39.000 0.090 0.000 1.077 13 F HN 0.611 nan 8.300 nan 0.000 0.517 14 E N 1.641 121.763 120.200 -0.130 0.000 2.413 14 E HA 0.361 4.710 4.350 -0.001 0.000 0.263 14 E C -1.057 175.448 176.600 -0.159 0.000 1.015 14 E CA 0.412 56.685 56.400 -0.212 0.000 0.916 14 E CB 0.862 30.537 29.700 -0.042 0.000 0.947 14 E HN 0.286 nan 8.360 nan 0.000 0.440 15 L N 2.117 123.234 121.223 -0.176 0.000 2.506 15 L HA 0.387 4.727 4.340 -0.001 0.000 0.257 15 L C -1.697 175.131 176.870 -0.071 0.000 0.964 15 L CA -0.617 54.164 54.840 -0.099 0.000 0.836 15 L CB 2.463 44.440 42.059 -0.137 0.000 1.384 15 L HN 0.454 nan 8.230 nan 0.000 0.410 16 D N 1.632 122.019 120.400 -0.021 0.000 2.256 16 D HA 0.505 5.144 4.640 -0.001 0.000 0.240 16 D C 1.113 177.421 176.300 0.012 0.000 1.062 16 D CA 0.336 54.334 54.000 -0.003 0.000 0.832 16 D CB 2.076 42.889 40.800 0.022 0.000 1.135 16 D HN 0.665 nan 8.370 nan 0.000 0.484 17 G N 2.221 111.024 108.800 0.006 0.000 2.469 17 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.219 17 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.219 17 G C 1.393 176.346 174.900 0.089 0.000 1.150 17 G CA 0.932 46.049 45.100 0.029 0.000 0.763 17 G HN 0.512 nan 8.290 nan 0.000 0.561 18 S N 0.267 116.015 115.700 0.079 0.000 2.336 18 S HA -0.037 4.432 4.470 -0.001 0.000 0.214 18 S C 2.146 176.821 174.600 0.125 0.000 1.032 18 S CA 0.692 58.950 58.200 0.097 0.000 1.001 18 S CB -0.485 62.756 63.200 0.069 0.000 0.953 18 S HN 0.163 nan 8.310 nan 0.000 0.430 19 L N 0.846 122.133 121.223 0.106 0.000 2.288 19 L HA -0.195 4.145 4.340 -0.001 0.000 0.218 19 L C 1.890 178.881 176.870 0.200 0.000 1.088 19 L CA 1.819 56.735 54.840 0.127 0.000 0.786 19 L CB -0.933 41.186 42.059 0.099 0.000 0.889 19 L HN 0.361 nan 8.230 nan 0.000 0.441 20 L N -2.370 118.983 121.223 0.216 0.000 2.453 20 L HA 0.058 4.397 4.340 -0.001 0.000 0.190 20 L C 2.373 179.544 176.870 0.502 0.000 1.093 20 L CA 1.188 56.227 54.840 0.332 0.000 0.834 20 L CB -0.234 41.881 42.059 0.094 0.000 1.090 20 L HN -0.017 nan 8.230 nan 0.000 0.489 21 S N -0.137 115.818 115.700 0.424 0.000 2.368 21 S HA -0.289 4.180 4.470 -0.001 0.000 0.226 21 S C 2.074 176.835 174.600 0.268 0.000 1.044 21 S CA 1.843 60.279 58.200 0.394 0.000 1.062 21 S CB -0.798 62.578 63.200 0.294 0.000 0.931 21 S HN 0.710 nan 8.310 nan 0.000 0.440 22 S N 1.712 117.531 115.700 0.198 0.000 2.404 22 S HA -0.301 4.168 4.470 -0.001 0.000 0.230 22 S C 1.964 176.634 174.600 0.117 0.000 1.046 22 S CA 1.778 60.054 58.200 0.127 0.000 1.135 22 S CB -0.752 62.513 63.200 0.108 0.000 1.056 22 S HN 0.486 nan 8.310 nan 0.000 0.426 23 Q N -0.420 119.491 119.800 0.186 0.000 2.181 23 Q HA -0.110 4.229 4.340 -0.001 0.000 0.205 23 Q C 1.919 177.872 176.000 -0.079 0.000 0.980 23 Q CA 1.441 57.299 55.803 0.091 0.000 0.862 23 Q CB -0.571 28.302 28.738 0.225 0.000 0.905 23 Q HN 0.786 nan 8.270 nan 0.000 0.429 24 F N 1.650 121.616 119.950 0.026 0.000 2.102 24 F HA -0.159 4.368 4.527 -0.001 0.000 0.298 24 F C 1.863 177.547 175.800 -0.193 0.000 1.105 24 F CA 1.468 59.408 58.000 -0.099 0.000 1.239 24 F CB -0.048 38.869 39.000 -0.139 0.000 0.991 24 F HN -0.108 nan 8.300 nan 0.000 0.474 25 R N -0.244 120.037 120.500 -0.364 0.000 2.313 25 R HA 0.227 4.566 4.340 -0.001 0.000 0.199 25 R C 2.044 178.182 176.300 -0.269 0.000 0.958 25 R CA 0.629 56.459 56.100 -0.448 0.000 1.047 25 R CB -0.333 29.822 30.300 -0.242 0.000 0.955 25 R HN 0.355 nan 8.270 nan 0.000 0.481 26 A N 0.387 123.085 122.820 -0.204 0.000 1.943 26 A HA 0.051 4.371 4.320 -0.001 0.000 0.213 26 A C 1.824 179.320 177.584 -0.146 0.000 1.181 26 A CA 0.585 52.538 52.037 -0.140 0.000 0.653 26 A CB -0.065 18.879 19.000 -0.094 0.000 0.833 26 A HN 0.171 nan 8.150 nan 0.000 0.451 27 L N -0.856 120.247 121.223 -0.200 0.000 2.179 27 L HA -0.056 4.284 4.340 -0.001 0.000 0.208 27 L C 2.610 179.424 176.870 -0.093 0.000 1.096 27 L CA 1.189 55.955 54.840 -0.124 0.000 0.779 27 L CB -0.488 41.449 42.059 -0.204 0.000 0.922 27 L HN 0.486 nan 8.230 nan 0.000 0.443 28 Q N 0.795 120.431 119.800 -0.272 0.000 2.297 28 Q HA -0.205 4.135 4.340 -0.001 0.000 0.208 28 Q C 1.857 177.807 176.000 -0.084 0.000 0.981 28 Q CA 1.434 57.062 55.803 -0.292 0.000 0.876 28 Q CB 0.218 28.557 28.738 -0.666 0.000 0.921 28 Q HN 0.493 nan 8.270 nan 0.000 0.446 29 K N -0.710 119.650 120.400 -0.066 0.000 2.244 29 K HA 0.034 4.353 4.320 -0.001 0.000 0.200 29 K C 2.107 178.711 176.600 0.007 0.000 1.052 29 K CA -0.164 56.124 56.287 0.002 0.000 0.980 29 K CB -0.029 32.439 32.500 -0.053 0.000 0.838 29 K HN 0.005 nan 8.250 nan 0.000 0.481 30 R N 0.956 121.433 120.500 -0.039 0.000 2.096 30 R HA -0.093 4.246 4.340 -0.001 0.000 0.240 30 R C 0.716 176.907 176.300 -0.181 0.000 1.139 30 R CA 1.674 57.699 56.100 -0.126 0.000 0.952 30 R CB -0.219 30.005 30.300 -0.127 0.000 0.854 30 R HN 0.146 nan 8.270 nan 0.000 0.436 31 F N 0.306 120.279 119.950 0.039 0.000 2.923 31 F HA 0.163 4.689 4.527 -0.001 0.000 0.314 31 F C 0.319 176.158 175.800 0.066 0.000 1.196 31 F CA -0.550 57.483 58.000 0.056 0.000 1.320 31 F CB 0.016 39.005 39.000 -0.017 0.000 0.953 31 F HN 0.016 nan 8.300 nan 0.000 0.505 32 H N 2.320 121.468 119.070 0.131 0.000 2.803 32 H HA 0.120 4.675 4.556 -0.001 0.000 0.330 32 H C -1.874 173.556 175.328 0.169 0.000 1.057 32 H CA -1.942 54.164 56.048 0.096 0.000 1.458 32 H CB 1.629 31.409 29.762 0.029 0.000 1.470 32 H HN 0.057 nan 8.280 nan 0.000 0.560 33 P HA -0.096 nan 4.420 nan 0.000 0.223 33 P C 1.150 178.707 177.300 0.427 0.000 1.151 33 P CA 0.719 64.013 63.100 0.325 0.000 0.787 33 P CB 0.444 32.220 31.700 0.127 0.000 0.788 34 D N -0.567 120.163 120.400 0.550 0.000 2.144 34 D HA -0.140 4.499 4.640 -0.001 0.000 0.199 34 D C 1.513 177.863 176.300 0.083 0.000 0.984 34 D CA 0.910 55.023 54.000 0.189 0.000 0.834 34 D CB -0.590 40.130 40.800 -0.133 0.000 0.955 34 D HN -0.005 nan 8.370 nan 0.000 0.465 35 N N -0.412 118.337 118.700 0.081 0.000 2.430 35 N HA -0.160 4.579 4.740 -0.001 0.000 0.186 35 N C 0.753 176.107 175.510 -0.260 0.000 1.032 35 N CA 0.530 53.520 53.050 -0.100 0.000 0.893 35 N CB -0.239 38.169 38.487 -0.132 0.000 0.957 35 N HN 0.299 nan 8.380 nan 0.000 0.442 36 F N -0.394 119.572 119.950 0.027 0.000 2.668 36 F HA 0.390 4.916 4.527 -0.001 0.000 0.301 36 F C 1.737 177.552 175.800 0.026 0.000 1.106 36 F CA -0.543 57.472 58.000 0.026 0.000 1.289 36 F CB 0.073 39.100 39.000 0.045 0.000 1.006 36 F HN -0.105 nan 8.300 nan 0.000 0.535 37 A N 0.168 123.064 122.820 0.126 0.000 1.917 37 A HA -0.255 4.064 4.320 -0.001 0.000 0.219 37 A C 2.190 179.813 177.584 0.064 0.000 1.182 37 A CA 2.563 54.653 52.037 0.088 0.000 0.633 37 A CB -1.062 17.964 19.000 0.043 0.000 0.819 37 A HN 0.359 nan 8.150 nan 0.000 0.448 38 T N -3.692 110.882 114.554 0.035 0.000 3.129 38 T HA 0.654 5.003 4.350 -0.001 0.000 0.267 38 T C 0.634 175.355 174.700 0.036 0.000 1.018 38 T CA 0.466 62.581 62.100 0.025 0.000 0.903 38 T CB -0.227 68.639 68.868 -0.003 0.000 1.067 38 T HN 0.623 nan 8.240 nan 0.000 0.549 39 A N 2.170 125.036 122.820 0.076 0.000 2.292 39 A HA 0.649 4.968 4.320 -0.001 0.000 0.265 39 A C 0.936 178.585 177.584 0.110 0.000 1.133 39 A CA -0.104 52.001 52.037 0.114 0.000 0.807 39 A CB -0.147 19.023 19.000 0.283 0.000 1.102 39 A HN 0.783 nan 8.150 nan 0.000 0.502 40 S N -1.272 114.494 115.700 0.110 0.000 2.584 40 S HA 0.077 4.546 4.470 -0.001 0.000 0.270 40 S C 0.872 175.522 174.600 0.083 0.000 1.346 40 S CA 0.656 58.904 58.200 0.080 0.000 1.018 40 S CB 0.816 64.055 63.200 0.065 0.000 0.899 40 S HN 0.802 nan 8.310 nan 0.000 0.542 41 E N 1.599 121.832 120.200 0.055 0.000 2.038 41 E HA -0.270 4.080 4.350 -0.001 0.000 0.195 41 E C 2.246 178.863 176.600 0.029 0.000 1.000 41 E CA 1.566 57.991 56.400 0.042 0.000 0.803 41 E CB -0.242 29.475 29.700 0.029 0.000 0.750 41 E HN 0.826 nan 8.360 nan 0.000 0.448 42 R N 0.609 121.124 120.500 0.025 0.000 2.140 42 R HA -0.225 4.114 4.340 -0.001 0.000 0.250 42 R C 1.665 177.961 176.300 -0.007 0.000 1.150 42 R CA 2.407 58.513 56.100 0.010 0.000 0.966 42 R CB -0.267 30.043 30.300 0.017 0.000 0.869 42 R HN 0.264 nan 8.270 nan 0.000 0.445 43 D N -0.581 119.830 120.400 0.019 0.000 2.162 43 D HA -0.107 4.533 4.640 -0.001 0.000 0.203 43 D C 1.924 178.107 176.300 -0.194 0.000 0.967 43 D CA 0.918 54.904 54.000 -0.025 0.000 0.840 43 D CB -0.191 40.714 40.800 0.175 0.000 0.972 43 D HN 0.341 nan 8.370 nan 0.000 0.482 44 R N 0.292 120.780 120.500 -0.019 0.000 2.062 44 R HA 0.003 4.342 4.340 -0.001 0.000 0.229 44 R C 1.300 177.555 176.300 -0.076 0.000 1.128 44 R CA 0.385 56.477 56.100 -0.013 0.000 0.960 44 R CB -0.132 30.233 30.300 0.108 0.000 0.855 44 R HN 0.048 nan 8.270 nan 0.000 0.432 48 V N 1.549 121.416 119.914 -0.080 0.000 2.255 48 V HA -0.349 3.770 4.120 -0.001 0.000 0.247 48 V C 2.556 178.612 176.094 -0.063 0.000 1.051 48 V CA 2.678 64.947 62.300 -0.051 0.000 1.018 48 V CB -1.035 30.767 31.823 -0.035 0.000 0.641 48 V HN 0.652 nan 8.190 nan 0.000 0.445 49 Q N -0.628 119.128 119.800 -0.073 0.000 2.112 49 Q HA -0.323 4.016 4.340 -0.001 0.000 0.206 49 Q C 2.382 178.318 176.000 -0.107 0.000 0.987 49 Q CA 2.079 57.837 55.803 -0.074 0.000 0.858 49 Q CB -0.253 28.441 28.738 -0.073 0.000 0.905 49 Q HN 0.538 nan 8.270 nan 0.000 0.420 50 Q N 0.305 119.998 119.800 -0.179 0.000 2.079 50 Q HA -0.046 4.293 4.340 -0.001 0.000 0.200 50 Q C 1.862 177.727 176.000 -0.224 0.000 0.974 50 Q CA 1.672 57.278 55.803 -0.328 0.000 0.840 50 Q CB -0.418 27.869 28.738 -0.752 0.000 0.898 50 Q HN 0.384 nan 8.270 nan 0.000 0.430 51 A N -0.108 122.649 122.820 -0.106 0.000 2.070 51 A HA -0.002 4.317 4.320 -0.001 0.000 0.220 51 A C 2.119 179.695 177.584 -0.015 0.000 1.159 51 A CA 1.665 53.681 52.037 -0.035 0.000 0.656 51 A CB -0.752 18.220 19.000 -0.047 0.000 0.800 51 A HN 0.445 nan 8.150 nan 0.000 0.453 52 A N -0.926 121.874 122.820 -0.033 0.000 1.855 52 A HA -0.118 4.202 4.320 -0.001 0.000 0.213 52 A C 2.134 179.720 177.584 0.005 0.000 1.195 52 A CA 1.472 53.504 52.037 -0.010 0.000 0.610 52 A CB -0.580 18.408 19.000 -0.021 0.000 0.837 52 A HN 0.559 nan 8.150 nan 0.000 0.444 53 Q N -0.430 119.366 119.800 -0.006 0.000 2.234 53 Q HA -0.122 4.218 4.340 -0.001 0.000 0.206 53 Q C 1.826 177.865 176.000 0.064 0.000 0.980 53 Q CA 1.375 57.204 55.803 0.044 0.000 0.869 53 Q CB -0.238 28.518 28.738 0.030 0.000 0.912 53 Q HN 0.738 nan 8.270 nan 0.000 0.436 54 I N 0.509 121.115 120.570 0.059 0.000 2.286 54 I HA -0.260 3.909 4.170 -0.001 0.000 0.245 54 I C 1.817 178.077 176.117 0.238 0.000 1.104 54 I CA 0.610 62.013 61.300 0.173 0.000 1.397 54 I CB -0.332 37.752 38.000 0.141 0.000 1.072 54 I HN 0.262 nan 8.210 nan 0.000 0.417 55 N N 1.320 120.132 118.700 0.186 0.000 2.007 55 N HA -0.212 4.527 4.740 -0.001 0.000 0.197 55 N C 1.418 176.894 175.510 -0.057 0.000 1.050 55 N CA 1.720 54.856 53.050 0.142 0.000 0.856 55 N CB -0.677 37.871 38.487 0.103 0.000 1.050 55 N HN 0.260 nan 8.380 nan 0.000 0.423 56 D N 0.686 121.019 120.400 -0.113 0.000 2.149 56 D HA -0.168 4.471 4.640 -0.001 0.000 0.194 56 D C 1.705 177.645 176.300 -0.599 0.000 1.001 56 D CA 1.526 55.373 54.000 -0.255 0.000 0.849 56 D CB -0.470 40.239 40.800 -0.151 0.000 0.939 56 D HN 0.338 nan 8.370 nan 0.000 0.449 57 A N -0.189 122.188 122.820 -0.739 0.000 1.969 57 A HA -0.183 4.137 4.320 -0.001 0.000 0.218 57 A C 2.155 179.267 177.584 -0.786 0.000 1.169 57 A CA 1.050 52.351 52.037 -1.226 0.000 0.635 57 A CB -0.829 17.769 19.000 -0.669 0.000 0.810 57 A HN 0.293 nan 8.150 nan 0.000 0.445 58 Y N 0.521 120.460 120.300 -0.600 0.000 2.114 58 Y HA -0.227 4.322 4.550 -0.002 0.000 0.284 58 Y C 2.567 178.088 175.900 -0.632 0.000 1.143 58 Y CA 2.168 59.825 58.100 -0.738 0.000 1.135 58 Y CB -0.363 37.532 38.460 -0.941 0.000 0.980 58 Y HN 0.292 nan 8.280 nan 0.000 0.499 59 Q N -0.433 119.036 119.800 -0.553 0.000 2.077 59 Q HA -0.195 4.145 4.340 -0.001 0.000 0.206 59 Q C 2.330 178.034 176.000 -0.492 0.000 0.989 59 Q CA 2.265 57.769 55.803 -0.498 0.000 0.853 59 Q CB -1.136 27.424 28.738 -0.297 0.000 0.907 59 Q HN 0.464 nan 8.270 nan 0.000 0.418 60 T N 1.176 115.410 114.554 -0.534 0.000 2.788 60 T HA -0.097 4.252 4.350 -0.001 0.000 0.268 60 T C 1.550 175.967 174.700 -0.473 0.000 1.044 60 T CA 0.740 62.548 62.100 -0.486 0.000 1.139 60 T CB 0.009 68.498 68.868 -0.632 0.000 0.867 60 T HN 0.026 nan 8.240 nan 0.000 0.454 61 L N 0.616 121.471 121.223 -0.614 0.000 2.446 61 L HA 0.272 4.611 4.340 -0.001 0.000 0.219 61 L C 2.141 178.727 176.870 -0.474 0.000 1.116 61 L CA 1.198 55.718 54.840 -0.534 0.000 0.844 61 L CB -0.639 41.021 42.059 -0.665 0.000 0.970 61 L HN 0.200 nan 8.230 nan 0.000 0.457 62 K N -0.348 119.689 120.400 -0.604 0.000 2.116 62 K HA -0.088 4.231 4.320 -0.001 0.000 0.203 62 K C 0.730 177.129 176.600 -0.336 0.000 1.052 62 K CA 0.612 56.561 56.287 -0.564 0.000 0.952 62 K CB 0.153 32.149 32.500 -0.840 0.000 0.729 62 K HN 0.135 nan 8.250 nan 0.000 0.446 63 D N 0.419 120.652 120.400 -0.277 0.000 2.277 63 D HA 0.074 4.713 4.640 -0.001 0.000 0.249 63 D C -1.946 174.300 176.300 -0.089 0.000 1.134 63 D CA -2.330 51.575 54.000 -0.159 0.000 0.863 63 D CB 1.765 42.483 40.800 -0.136 0.000 1.143 63 D HN -0.049 nan 8.370 nan 0.000 0.458 64 P HA -0.083 nan 4.420 nan 0.000 0.216 64 P C 1.540 178.950 177.300 0.185 0.000 1.153 64 P CA 0.563 63.713 63.100 0.084 0.000 0.848 64 P CB 0.383 32.143 31.700 0.099 0.000 0.787 65 L N -0.799 120.481 121.223 0.096 0.000 2.044 65 L HA -0.053 4.286 4.340 -0.001 0.000 0.205 65 L C 2.585 179.495 176.870 0.065 0.000 1.075 65 L CA 1.743 56.630 54.840 0.079 0.000 0.747 65 L CB -1.204 40.878 42.059 0.038 0.000 0.903 65 L HN -0.207 nan 8.230 nan 0.000 0.435 66 R N -0.874 119.640 120.500 0.023 0.000 2.117 66 R HA -0.188 4.152 4.340 -0.001 0.000 0.243 66 R C 2.403 178.732 176.300 0.047 0.000 1.143 66 R CA 1.443 57.545 56.100 0.004 0.000 0.968 66 R CB -0.387 29.872 30.300 -0.069 0.000 0.863 66 R HN 0.251 nan 8.270 nan 0.000 0.444 67 R N 0.388 120.927 120.500 0.064 0.000 2.070 67 R HA -0.126 4.213 4.340 -0.001 0.000 0.233 67 R C 2.167 178.641 176.300 0.290 0.000 1.137 67 R CA 1.674 57.865 56.100 0.153 0.000 0.945 67 R CB -0.283 30.109 30.300 0.153 0.000 0.845 67 R HN 0.265 nan 8.270 nan 0.000 0.430 68 A N 0.797 123.781 122.820 0.273 0.000 1.972 68 A HA -0.213 4.107 4.320 -0.001 0.000 0.219 68 A C 1.990 179.620 177.584 0.077 0.000 1.169 68 A CA 1.653 53.788 52.037 0.163 0.000 0.635 68 A CB -0.553 18.455 19.000 0.013 0.000 0.810 68 A HN 0.633 nan 8.150 nan 0.000 0.446 69 E N -1.806 118.442 120.200 0.079 0.000 2.150 69 E HA -0.231 4.119 4.350 -0.001 0.000 0.193 69 E C 1.741 178.382 176.600 0.068 0.000 0.985 69 E CA 1.192 57.616 56.400 0.040 0.000 0.814 69 E CB -0.294 29.432 29.700 0.043 0.000 0.752 69 E HN 0.683 nan 8.360 nan 0.000 0.466 70 Y N 1.160 121.462 120.300 0.003 0.000 2.163 70 Y HA -0.122 4.427 4.550 -0.001 0.000 0.288 70 Y C 1.952 177.849 175.900 -0.005 0.000 1.136 70 Y CA 1.500 59.609 58.100 0.014 0.000 1.147 70 Y CB -0.212 38.289 38.460 0.068 0.000 0.987 70 Y HN 0.027 nan 8.280 nan 0.000 0.509 71 L N -0.989 120.281 121.223 0.078 0.000 2.191 71 L HA -0.237 4.102 4.340 -0.001 0.000 0.212 71 L C 1.916 178.528 176.870 -0.430 0.000 1.103 71 L CA 0.660 55.453 54.840 -0.077 0.000 0.769 71 L CB -0.572 41.536 42.059 0.081 0.000 0.908 71 L HN 0.227 nan 8.230 nan 0.000 0.438 72 L N -1.421 119.561 121.223 -0.401 0.000 2.209 72 L HA -0.017 4.322 4.340 -0.001 0.000 0.207 72 L C 2.687 179.293 176.870 -0.439 0.000 1.094 72 L CA 1.234 55.726 54.840 -0.580 0.000 0.790 72 L CB -0.971 40.877 42.059 -0.352 0.000 0.932 72 L HN 0.073 nan 8.230 nan 0.000 0.447 73 S N -0.441 115.076 115.700 -0.305 0.000 2.359 73 S HA -0.144 4.325 4.470 -0.001 0.000 0.224 73 S C 2.054 176.450 174.600 -0.340 0.000 1.035 73 S CA 1.233 59.274 58.200 -0.266 0.000 1.018 73 S CB -0.216 62.869 63.200 -0.191 0.000 0.876 73 S HN 0.341 nan 8.310 nan 0.000 0.448 74 L N 1.181 122.134 121.223 -0.450 0.000 2.042 74 L HA -0.133 4.206 4.340 -0.001 0.000 0.210 74 L C 2.367 179.064 176.870 -0.289 0.000 1.076 74 L CA 1.091 55.701 54.840 -0.384 0.000 0.749 74 L CB -0.599 41.240 42.059 -0.366 0.000 0.893 74 L HN 0.334 nan 8.230 nan 0.000 0.432 75 Q N 0.325 119.898 119.800 -0.378 0.000 2.557 75 Q HA -0.004 4.335 4.340 -0.001 0.000 0.217 75 Q C 1.530 177.391 176.000 -0.232 0.000 0.978 75 Q CA 0.905 56.505 55.803 -0.338 0.000 0.950 75 Q CB -0.245 28.070 28.738 -0.705 0.000 0.991 75 Q HN 0.638 nan 8.270 nan 0.000 0.533 76 G N 0.836 109.510 108.800 -0.210 0.000 2.143 76 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.248 76 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.248 76 G C 0.091 174.912 174.900 -0.131 0.000 0.991 76 G CA -0.028 44.987 45.100 -0.142 0.000 0.689 76 G HN 0.295 nan 8.290 nan 0.000 0.522 77 I N 0.881 121.344 120.570 -0.179 0.000 2.378 77 I HA 0.495 4.664 4.170 -0.001 0.000 0.291 77 I C 0.356 176.399 176.117 -0.123 0.000 0.992 77 I CA -0.835 60.382 61.300 -0.138 0.000 1.154 77 I CB 1.316 39.225 38.000 -0.151 0.000 1.315 77 I HN 0.215 nan 8.210 nan 0.000 0.448 81 A N 1.061 123.883 122.820 0.003 0.000 2.276 81 A HA -0.130 4.189 4.320 -0.001 0.000 0.205 81 A C 1.592 179.185 177.584 0.014 0.000 1.234 81 A CA 1.069 53.112 52.037 0.011 0.000 0.797 81 A CB -0.198 18.812 19.000 0.017 0.000 0.769 81 A HN 0.783 nan 8.150 nan 0.000 0.491 82 E N -1.216 118.989 120.200 0.009 0.000 2.288 82 E HA -0.005 4.344 4.350 -0.001 0.000 0.200 82 E C 1.635 178.239 176.600 0.006 0.000 0.880 82 E CA 0.494 56.899 56.400 0.009 0.000 0.971 82 E CB -0.138 29.567 29.700 0.007 0.000 0.954 82 E HN 0.649 nan 8.360 nan 0.000 0.489 83 Q N 0.200 120.001 119.800 0.003 0.000 2.373 83 Q HA 0.082 4.422 4.340 -0.001 0.000 0.210 83 Q C 2.108 178.108 176.000 -0.000 0.000 0.913 83 Q CA 0.427 56.230 55.803 0.001 0.000 0.911 83 Q CB 0.474 29.212 28.738 -0.001 0.000 1.040 83 Q HN 0.239 nan 8.270 nan 0.000 0.521 84 Q N -0.019 119.780 119.800 -0.002 0.000 2.079 84 Q HA -0.161 4.178 4.340 -0.001 0.000 0.200 84 Q C 2.100 178.098 176.000 -0.005 0.000 0.974 84 Q CA 1.934 57.733 55.803 -0.007 0.000 0.840 84 Q CB 0.087 28.817 28.738 -0.012 0.000 0.898 84 Q HN 0.454 nan 8.270 nan 0.000 0.430 85 T N -1.011 113.545 114.554 0.003 0.000 2.746 85 T HA -0.129 4.220 4.350 -0.001 0.000 0.267 85 T C 1.832 176.542 174.700 0.015 0.000 1.039 85 T CA 1.052 63.161 62.100 0.015 0.000 1.142 85 T CB -0.514 68.371 68.868 0.029 0.000 0.866 85 T HN 0.302 nan 8.240 nan 0.000 0.444 86 L N 0.509 121.738 121.223 0.010 0.000 2.349 86 L HA -0.039 4.301 4.340 -0.001 0.000 0.220 86 L C 2.877 179.750 176.870 0.005 0.000 1.130 86 L CA 0.984 55.828 54.840 0.007 0.000 0.791 86 L CB -0.415 41.647 42.059 0.004 0.000 0.918 86 L HN 0.337 nan 8.230 nan 0.000 0.444 87 Q N -0.938 118.864 119.800 0.004 0.000 2.360 87 Q HA -0.007 4.332 4.340 -0.001 0.000 0.202 87 Q C -0.112 175.891 176.000 0.005 0.000 0.915 87 Q CA 0.443 56.248 55.803 0.002 0.000 0.943 87 Q CB 0.361 29.098 28.738 -0.002 0.000 1.064 87 Q HN 0.303 nan 8.270 nan 0.000 0.511 88 D N 0.770 121.178 120.400 0.014 0.000 2.443 88 D HA 0.240 4.879 4.640 -0.001 0.000 0.281 88 D C -2.513 173.817 176.300 0.050 0.000 1.210 88 D CA -1.980 52.036 54.000 0.027 0.000 0.875 88 D CB 1.115 41.925 40.800 0.017 0.000 1.125 88 D HN -0.100 nan 8.370 nan 0.000 0.503 98 L N 0.770 122.078 121.223 0.142 0.000 2.093 98 L HA -0.011 4.328 4.340 -0.001 0.000 0.208 98 L C 2.178 179.211 176.870 0.272 0.000 1.085 98 L CA 1.247 56.267 54.840 0.301 0.000 0.755 98 L CB -0.249 42.042 42.059 0.386 0.000 0.904 98 L HN 0.050 nan 8.230 nan 0.000 0.435 99 R N 0.044 120.663 120.500 0.199 0.000 2.080 99 R HA -0.221 4.118 4.340 -0.001 0.000 0.236 99 R C 2.256 178.557 176.300 0.001 0.000 1.137 99 R CA 1.768 57.931 56.100 0.104 0.000 0.943 99 R CB -0.406 29.957 30.300 0.105 0.000 0.846 99 R HN 0.347 nan 8.270 nan 0.000 0.431 100 E N 1.093 121.298 120.200 0.008 0.000 2.070 100 E HA -0.294 4.056 4.350 -0.001 0.000 0.197 100 E C 1.942 178.505 176.600 -0.063 0.000 1.004 100 E CA 1.549 57.935 56.400 -0.023 0.000 0.805 100 E CB -0.023 29.673 29.700 -0.007 0.000 0.744 100 E HN 0.359 nan 8.360 nan 0.000 0.451 101 E N -0.051 120.123 120.200 -0.044 0.000 2.219 101 E HA -0.226 4.123 4.350 -0.001 0.000 0.198 101 E C 2.122 178.513 176.600 -0.349 0.000 0.998 101 E CA 1.011 57.357 56.400 -0.090 0.000 0.818 101 E CB -0.033 29.712 29.700 0.076 0.000 0.741 101 E HN 0.269 nan 8.360 nan 0.000 0.477 102 L N 0.853 121.795 121.223 -0.468 0.000 2.162 102 L HA -0.024 4.315 4.340 -0.001 0.000 0.205 102 L C 2.017 178.690 176.870 -0.328 0.000 1.086 102 L CA 1.401 55.830 54.840 -0.685 0.000 0.778 102 L CB -0.096 41.603 42.059 -0.600 0.000 0.928 102 L HN 0.008 nan 8.230 nan 0.000 0.446 103 E N -0.445 119.641 120.200 -0.190 0.000 2.153 103 E HA -0.171 4.178 4.350 -0.001 0.000 0.194 103 E C 2.143 178.679 176.600 -0.107 0.000 0.988 103 E CA 1.345 57.676 56.400 -0.115 0.000 0.811 103 E CB -0.009 29.649 29.700 -0.071 0.000 0.746 103 E HN 0.520 nan 8.360 nan 0.000 0.466 104 S N 0.732 116.362 115.700 -0.118 0.000 2.356 104 S HA -0.169 4.300 4.470 -0.001 0.000 0.223 104 S C 2.208 176.757 174.600 -0.084 0.000 1.032 104 S CA 1.134 59.282 58.200 -0.087 0.000 1.005 104 S CB -0.582 62.572 63.200 -0.077 0.000 0.867 104 S HN 0.312 nan 8.310 nan 0.000 0.449 105 V N 2.428 122.271 119.914 -0.117 0.000 2.257 105 V HA -0.346 3.774 4.120 -0.001 0.000 0.257 105 V C 1.944 178.004 176.094 -0.055 0.000 1.077 105 V CA 2.822 65.069 62.300 -0.088 0.000 1.063 105 V CB -1.589 30.167 31.823 -0.112 0.000 0.664 105 V HN 0.602 nan 8.190 nan 0.000 0.450 106 T N 0.379 114.900 114.554 -0.055 0.000 2.849 106 T HA -0.083 4.267 4.350 -0.001 0.000 0.270 106 T C 1.962 176.644 174.700 -0.030 0.000 1.066 106 T CA 1.684 63.761 62.100 -0.037 0.000 1.130 106 T CB -0.620 68.227 68.868 -0.035 0.000 0.864 106 T HN 0.876 nan 8.240 nan 0.000 0.481 107 A N 0.818 123.618 122.820 -0.033 0.000 1.929 107 A HA 0.053 4.372 4.320 -0.001 0.000 0.216 107 A C 1.597 179.169 177.584 -0.020 0.000 1.176 107 A CA 0.292 52.314 52.037 -0.026 0.000 0.628 107 A CB -0.956 18.027 19.000 -0.028 0.000 0.816 107 A HN 0.635 nan 8.150 nan 0.000 0.444 108 C N -0.392 118.895 119.300 -0.022 0.000 2.741 108 C HA 0.404 4.863 4.460 -0.001 0.000 0.403 108 C C 1.489 176.473 174.990 -0.011 0.000 1.282 108 C CA -0.388 58.621 59.018 -0.015 0.000 2.053 108 C CB -0.397 27.336 27.740 -0.013 0.000 2.731 108 C HN 0.632 nan 8.230 nan 0.000 0.680 109 A N 1.435 124.251 122.820 -0.007 0.000 3.074 109 A HA 0.411 4.731 4.320 -0.001 0.000 0.251 109 A C 0.423 178.005 177.584 -0.003 0.000 1.695 109 A CA 0.559 52.593 52.037 -0.005 0.000 1.343 109 A CB -0.658 18.340 19.000 -0.004 0.000 1.078 109 A HN 0.919 nan 8.150 nan 0.000 0.644 110 D N -0.367 120.030 120.400 -0.004 0.000 4.013 110 D HA 0.033 4.672 4.640 -0.001 0.000 0.194 110 D C -2.581 173.718 176.300 -0.003 0.000 1.367 110 D CA -0.329 53.670 54.000 -0.002 0.000 1.349 110 D CB -0.076 40.725 40.800 0.002 0.000 1.143 110 D HN 0.132 nan 8.370 nan 0.000 0.868 111 P HA -0.009 nan 4.420 nan 0.000 0.234 111 P C 1.014 178.312 177.300 -0.004 0.000 1.167 111 P CA 0.831 63.924 63.100 -0.012 0.000 0.763 111 P CB 0.583 32.273 31.700 -0.017 0.000 0.835 112 E N 0.319 120.520 120.200 0.002 0.000 2.005 112 E HA -0.069 4.280 4.350 -0.001 0.000 0.191 112 E C 2.146 178.756 176.600 0.017 0.000 0.987 112 E CA 1.207 57.612 56.400 0.008 0.000 0.814 112 E CB -0.842 28.862 29.700 0.008 0.000 0.772 112 E HN 0.076 nan 8.360 nan 0.000 0.453 113 A N 1.221 124.051 122.820 0.017 0.000 2.125 113 A HA -0.040 4.280 4.320 -0.001 0.000 0.219 113 A C 2.206 179.811 177.584 0.035 0.000 1.156 113 A CA 1.427 53.478 52.037 0.024 0.000 0.671 113 A CB -0.650 18.362 19.000 0.019 0.000 0.794 113 A HN 0.284 nan 8.150 nan 0.000 0.459 114 A N 0.098 122.935 122.820 0.028 0.000 1.828 114 A HA -0.036 4.283 4.320 -0.001 0.000 0.215 114 A C 2.073 179.698 177.584 0.067 0.000 1.203 114 A CA 1.681 53.738 52.037 0.033 0.000 0.614 114 A CB -0.924 18.075 19.000 -0.001 0.000 0.844 114 A HN 0.774 nan 8.150 nan 0.000 0.445 115 L N 0.369 121.618 121.223 0.043 0.000 1.997 115 L HA -0.205 4.134 4.340 -0.001 0.000 0.216 115 L C 2.421 179.371 176.870 0.133 0.000 1.074 115 L CA 2.502 57.391 54.840 0.081 0.000 0.763 115 L CB -0.782 41.301 42.059 0.040 0.000 0.890 115 L HN 0.214 nan 8.230 nan 0.000 0.434 116 V N 0.089 120.052 119.914 0.082 0.000 2.252 116 V HA -0.363 3.757 4.120 -0.001 0.000 0.249 116 V C 2.778 178.919 176.094 0.077 0.000 1.056 116 V CA 2.033 64.374 62.300 0.068 0.000 1.022 116 V CB -1.773 30.075 31.823 0.043 0.000 0.641 116 V HN 0.652 nan 8.190 nan 0.000 0.445 117 A N -0.822 122.050 122.820 0.088 0.000 1.929 117 A HA -0.158 4.162 4.320 -0.001 0.000 0.216 117 A C 2.100 179.748 177.584 0.106 0.000 1.176 117 A CA 1.663 53.747 52.037 0.079 0.000 0.628 117 A CB -0.668 18.375 19.000 0.072 0.000 0.816 117 A HN 0.506 nan 8.150 nan 0.000 0.444 118 F N 1.133 121.087 119.950 0.005 0.000 2.134 118 F HA -0.196 4.332 4.527 0.001 0.000 0.299 118 F C 1.841 177.645 175.800 0.008 0.000 1.097 118 F CA 2.135 60.139 58.000 0.008 0.000 1.264 118 F CB -0.266 38.738 39.000 0.007 0.000 1.001 118 F HN 0.333 nan 8.300 nan 0.000 0.479 119 D N -0.825 119.643 120.400 0.115 0.000 2.144 119 D HA -0.154 4.485 4.640 -0.001 0.000 0.199 119 D C 2.107 178.376 176.300 -0.051 0.000 0.984 119 D CA 1.793 55.805 54.000 0.019 0.000 0.834 119 D CB -0.205 40.638 40.800 0.071 0.000 0.955 119 D HN 0.267 nan 8.370 nan 0.000 0.465 120 T N -0.384 114.154 114.554 -0.027 0.000 2.821 120 T HA -0.127 4.222 4.350 -0.001 0.000 0.267 120 T C 1.767 176.421 174.700 -0.077 0.000 1.046 120 T CA 1.202 63.281 62.100 -0.035 0.000 1.139 120 T CB -0.140 68.721 68.868 -0.010 0.000 0.871 120 T HN 0.213 nan 8.240 nan 0.000 0.454 121 K N 1.133 121.458 120.400 -0.126 0.000 2.026 121 K HA -0.098 4.221 4.320 -0.001 0.000 0.208 121 K C 2.099 178.569 176.600 -0.218 0.000 1.048 121 K CA 1.282 57.462 56.287 -0.178 0.000 0.929 121 K CB -0.288 32.071 32.500 -0.236 0.000 0.713 121 K HN 0.175 nan 8.250 nan 0.000 0.439 122 V N 0.745 120.471 119.914 -0.314 0.000 2.358 122 V HA -0.201 3.918 4.120 -0.001 0.000 0.246 122 V C 2.269 178.307 176.094 -0.093 0.000 1.047 122 V CA 2.241 64.401 62.300 -0.233 0.000 1.035 122 V CB -0.862 30.791 31.823 -0.283 0.000 0.658 122 V HN 0.437 nan 8.190 nan 0.000 0.452 123 T N 0.130 114.638 114.554 -0.077 0.000 2.759 123 T HA -0.024 4.325 4.350 -0.001 0.000 0.269 123 T C 1.122 175.812 174.700 -0.016 0.000 1.042 123 T CA 1.170 63.251 62.100 -0.032 0.000 1.140 123 T CB -0.308 68.545 68.868 -0.026 0.000 0.864 123 T HN 0.646 nan 8.240 nan 0.000 0.455 127 R N -0.035 120.508 120.500 0.071 0.000 2.193 127 R HA -0.125 4.215 4.340 -0.001 0.000 0.229 127 R C 1.859 178.191 176.300 0.054 0.000 1.110 127 R CA 1.656 57.790 56.100 0.056 0.000 0.988 127 R CB -0.150 30.172 30.300 0.037 0.000 0.871 127 R HN 0.374 nan 8.270 nan 0.000 0.458 128 H N -0.659 118.367 119.070 -0.073 0.000 2.317 128 H HA -0.100 4.455 4.556 -0.002 0.000 0.304 128 H C 1.298 176.556 175.328 -0.117 0.000 1.067 128 H CA 1.539 57.494 56.048 -0.154 0.000 1.352 128 H CB -0.221 29.355 29.762 -0.311 0.000 1.398 128 H HN 0.067 nan 8.280 nan 0.000 0.510 129 Y N 0.273 120.492 120.300 -0.135 0.000 2.403 129 Y HA -0.079 4.470 4.550 -0.002 0.000 0.291 129 Y C 2.362 178.180 175.900 -0.138 0.000 1.143 129 Y CA 0.910 58.893 58.100 -0.196 0.000 1.257 129 Y CB -0.364 38.076 38.460 -0.033 0.000 0.984 129 Y HN 0.231 nan 8.280 nan 0.000 0.550 130 L N -1.300 119.966 121.223 0.071 0.000 2.095 130 L HA -0.123 4.216 4.340 -0.001 0.000 0.204 130 L C 2.604 179.503 176.870 0.048 0.000 1.080 130 L CA 1.048 55.934 54.840 0.077 0.000 0.759 130 L CB -0.743 41.384 42.059 0.113 0.000 0.914 130 L HN 0.136 nan 8.230 nan 0.000 0.439 131 A N -1.014 121.811 122.820 0.009 0.000 2.015 131 A HA -0.189 4.130 4.320 -0.001 0.000 0.219 131 A C 2.248 179.809 177.584 -0.038 0.000 1.163 131 A CA 1.089 53.130 52.037 0.007 0.000 0.646 131 A CB -0.302 18.693 19.000 -0.007 0.000 0.806 131 A HN 0.369 nan 8.150 nan 0.000 0.448 132 Q N -0.775 118.966 119.800 -0.098 0.000 2.002 132 Q HA -0.199 4.140 4.340 -0.001 0.000 0.204 132 Q C 2.195 178.143 176.000 -0.085 0.000 0.988 132 Q CA 1.789 57.530 55.803 -0.102 0.000 0.843 132 Q CB -0.655 28.011 28.738 -0.120 0.000 0.908 132 Q HN 0.619 nan 8.270 nan 0.000 0.420 133 L N 1.167 122.329 121.223 -0.102 0.000 2.012 133 L HA -0.234 4.105 4.340 -0.001 0.000 0.210 133 L C 2.583 179.290 176.870 -0.272 0.000 1.073 133 L CA 2.206 56.934 54.840 -0.188 0.000 0.748 133 L CB -0.756 41.164 42.059 -0.230 0.000 0.891 133 L HN 0.305 nan 8.230 nan 0.000 0.431 134 Q N -0.968 118.715 119.800 -0.195 0.000 2.152 134 Q HA -0.196 4.143 4.340 -0.001 0.000 0.206 134 Q C 1.927 177.934 176.000 0.012 0.000 0.985 134 Q CA 2.004 57.797 55.803 -0.016 0.000 0.863 134 Q CB -0.442 28.476 28.738 0.301 0.000 0.904 134 Q HN 0.658 nan 8.270 nan 0.000 0.422 135 G N -0.252 108.537 108.800 -0.018 0.000 2.408 135 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.213 135 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.213 135 G C 1.179 176.045 174.900 -0.056 0.000 1.177 135 G CA 0.505 45.592 45.100 -0.021 0.000 0.802 135 G HN 0.383 nan 8.290 nan 0.000 0.533 136 Q N -0.255 119.499 119.800 -0.078 0.000 2.047 136 Q HA -0.128 4.211 4.340 -0.001 0.000 0.211 136 Q C 2.592 178.531 176.000 -0.101 0.000 1.005 136 Q CA 1.648 57.398 55.803 -0.088 0.000 0.866 136 Q CB -0.309 28.377 28.738 -0.086 0.000 0.938 136 Q HN 0.458 nan 8.270 nan 0.000 0.414 137 L N -0.407 120.755 121.223 -0.102 0.000 2.131 137 L HA -0.207 4.133 4.340 -0.001 0.000 0.210 137 L C 2.432 179.274 176.870 -0.047 0.000 1.092 137 L CA 0.817 55.630 54.840 -0.046 0.000 0.759 137 L CB -0.567 41.435 42.059 -0.096 0.000 0.903 137 L HN 0.315 nan 8.230 nan 0.000 0.435 138 A N -0.416 122.382 122.820 -0.037 0.000 1.940 138 A HA -0.250 4.069 4.320 -0.001 0.000 0.219 138 A C 2.088 179.619 177.584 -0.087 0.000 1.176 138 A CA 1.602 53.623 52.037 -0.027 0.000 0.631 138 A CB -0.361 18.636 19.000 -0.004 0.000 0.814 138 A HN 0.553 nan 8.150 nan 0.000 0.446 139 Q N -0.968 118.756 119.800 -0.127 0.000 2.360 139 Q HA 0.173 4.512 4.340 -0.001 0.000 0.202 139 Q C 0.147 175.973 176.000 -0.291 0.000 0.915 139 Q CA 0.435 56.139 55.803 -0.165 0.000 0.943 139 Q CB 0.299 28.958 28.738 -0.132 0.000 1.064 139 Q HN 0.556 nan 8.270 nan 0.000 0.511 140 S N 0.643 116.089 115.700 -0.424 0.000 3.490 140 S HA -0.166 4.303 4.470 -0.001 0.000 0.301 140 S C -0.056 173.962 174.600 -0.970 0.000 1.233 140 S CA 0.697 58.341 58.200 -0.927 0.000 0.914 140 S CB -1.137 61.582 63.200 -0.801 0.000 1.047 140 S HN 0.504 nan 8.310 nan 0.000 0.602 141 E N 0.400 120.308 120.200 -0.487 0.000 1.881 141 E HA 0.247 4.596 4.350 -0.001 0.000 0.264 141 E C 0.760 177.292 176.600 -0.112 0.000 1.243 141 E CA 0.040 56.267 56.400 -0.289 0.000 0.965 141 E CB -0.186 29.422 29.700 -0.153 0.000 1.055 141 E HN 0.569 nan 8.360 nan 0.000 0.412 142 W N 3.315 124.583 121.300 -0.054 0.000 2.380 142 W HA -0.180 4.480 4.660 -0.001 0.000 0.317 142 W C 1.410 177.892 176.519 -0.061 0.000 1.196 142 W CA 0.052 57.363 57.345 -0.057 0.000 1.307 142 W CB -0.048 29.383 29.460 -0.048 0.000 1.157 142 W HN 0.466 nan 8.180 nan 0.000 0.483 143 L N 0.145 121.486 121.223 0.196 0.000 2.201 143 L HA -0.115 4.224 4.340 -0.001 0.000 0.212 143 L C 2.605 179.495 176.870 0.033 0.000 1.105 143 L CA 0.900 55.792 54.840 0.087 0.000 0.775 143 L CB -1.302 40.790 42.059 0.055 0.000 0.913 143 L HN 0.020 nan 8.230 nan 0.000 0.440 144 A N 0.382 123.214 122.820 0.020 0.000 1.972 144 A HA -0.122 4.198 4.320 -0.001 0.000 0.219 144 A C 2.536 180.106 177.584 -0.024 0.000 1.169 144 A CA 1.727 53.754 52.037 -0.017 0.000 0.635 144 A CB -0.411 18.569 19.000 -0.033 0.000 0.810 144 A HN 0.405 nan 8.150 nan 0.000 0.446 145 A N -0.199 122.630 122.820 0.015 0.000 1.855 145 A HA 0.321 4.640 4.320 -0.001 0.000 0.213 145 A C 2.417 179.985 177.584 -0.026 0.000 1.195 145 A CA 1.498 53.532 52.037 -0.004 0.000 0.610 145 A CB -1.093 17.947 19.000 0.067 0.000 0.837 145 A HN 1.132 nan 8.150 nan 0.000 0.444 146 A N -0.432 122.390 122.820 0.004 0.000 2.245 146 A HA -0.154 4.165 4.320 -0.001 0.000 0.217 146 A C 1.315 178.867 177.584 -0.054 0.000 1.171 146 A CA 2.098 54.121 52.037 -0.024 0.000 0.688 146 A CB -0.492 18.502 19.000 -0.009 0.000 0.781 146 A HN 0.513 nan 8.150 nan 0.000 0.479 147 D N -2.517 117.839 120.400 -0.074 0.000 2.470 147 D HA 0.076 4.715 4.640 -0.001 0.000 0.238 147 D C 1.920 178.102 176.300 -0.196 0.000 1.054 147 D CA 0.379 54.305 54.000 -0.124 0.000 0.896 147 D CB -0.232 40.502 40.800 -0.110 0.000 1.118 147 D HN 0.177 nan 8.370 nan 0.000 0.497 148 Q N 0.488 120.190 119.800 -0.162 0.000 2.170 148 Q HA 0.027 4.366 4.340 -0.001 0.000 0.203 148 Q C 1.887 177.783 176.000 -0.173 0.000 0.976 148 Q CA 0.850 56.539 55.803 -0.189 0.000 0.858 148 Q CB -0.140 28.529 28.738 -0.115 0.000 0.907 148 Q HN 0.372 nan 8.270 nan 0.000 0.433 149 I N -0.380 120.119 120.570 -0.119 0.000 2.315 149 I HA -0.267 3.902 4.170 -0.001 0.000 0.248 149 I C 2.056 178.127 176.117 -0.077 0.000 1.117 149 I CA 0.873 62.127 61.300 -0.077 0.000 1.404 149 I CB -0.226 37.744 38.000 -0.050 0.000 1.071 149 I HN 0.193 nan 8.210 nan 0.000 0.419 150 R N 1.354 121.786 120.500 -0.113 0.000 2.082 150 R HA -0.166 4.173 4.340 -0.001 0.000 0.234 150 R C 2.315 178.556 176.300 -0.098 0.000 1.136 150 R CA 1.399 57.443 56.100 -0.094 0.000 0.935 150 R CB -0.436 29.788 30.300 -0.126 0.000 0.842 150 R HN 0.385 nan 8.270 nan 0.000 0.430 151 K N 0.918 121.125 120.400 -0.321 0.000 2.032 151 K HA -0.149 4.170 4.320 -0.001 0.000 0.209 151 K C 2.290 178.876 176.600 -0.024 0.000 1.048 151 K CA 1.307 57.357 56.287 -0.395 0.000 0.927 151 K CB -0.398 31.439 32.500 -1.105 0.000 0.712 151 K HN 0.169 nan 8.250 nan 0.000 0.441 152 L N 1.380 122.555 121.223 -0.080 0.000 2.042 152 L HA -0.221 4.118 4.340 -0.001 0.000 0.210 152 L C 2.366 179.276 176.870 0.066 0.000 1.076 152 L CA 1.480 56.339 54.840 0.032 0.000 0.749 152 L CB -0.368 41.700 42.059 0.015 0.000 0.893 152 L HN 0.193 nan 8.230 nan 0.000 0.432 153 K N -0.858 119.579 120.400 0.062 0.000 2.209 153 K HA -0.204 4.115 4.320 -0.001 0.000 0.204 153 K C 1.903 178.589 176.600 0.144 0.000 1.048 153 K CA 1.280 57.616 56.287 0.080 0.000 0.940 153 K CB -0.146 32.394 32.500 0.066 0.000 0.729 153 K HN 0.173 nan 8.250 nan 0.000 0.451 154 F N 1.000 120.995 119.950 0.075 0.000 2.234 154 F HA -0.062 4.464 4.527 -0.001 0.000 0.296 154 F C 1.605 177.473 175.800 0.113 0.000 1.089 154 F CA 0.780 58.854 58.000 0.124 0.000 1.343 154 F CB 0.097 39.248 39.000 0.251 0.000 1.040 154 F HN -0.149 nan 8.300 nan 0.000 0.498 155 I N 0.944 121.466 120.570 -0.081 0.000 2.315 155 I HA -0.174 3.995 4.170 -0.001 0.000 0.248 155 I C 2.720 178.746 176.117 -0.153 0.000 1.117 155 I CA 1.292 62.487 61.300 -0.175 0.000 1.404 155 I CB -2.005 36.031 38.000 0.059 0.000 1.071 155 I HN 0.259 nan 8.210 nan 0.000 0.419 156 A N 0.944 123.723 122.820 -0.069 0.000 1.865 156 A HA -0.206 4.113 4.320 -0.001 0.000 0.217 156 A C 2.344 179.882 177.584 -0.078 0.000 1.191 156 A CA 1.466 53.473 52.037 -0.049 0.000 0.623 156 A CB -0.425 18.567 19.000 -0.013 0.000 0.826 156 A HN 0.215 nan 8.150 nan 0.000 0.444 157 K N -0.687 119.658 120.400 -0.092 0.000 2.020 157 K HA -0.171 4.148 4.320 -0.001 0.000 0.212 157 K C 1.938 178.443 176.600 -0.159 0.000 1.050 157 K CA 1.488 57.719 56.287 -0.094 0.000 0.929 157 K CB -0.977 31.493 32.500 -0.051 0.000 0.714 157 K HN 0.437 nan 8.250 nan 0.000 0.443 158 L N 2.134 123.148 121.223 -0.349 0.000 2.081 158 L HA -0.198 4.141 4.340 -0.001 0.000 0.212 158 L C 1.999 178.799 176.870 -0.117 0.000 1.080 158 L CA 1.857 56.503 54.840 -0.323 0.000 0.754 158 L CB -0.426 41.276 42.059 -0.595 0.000 0.893 158 L HN 0.091 nan 8.230 nan 0.000 0.433 159 K N -0.356 119.978 120.400 -0.109 0.000 2.026 159 K HA -0.140 4.179 4.320 -0.001 0.000 0.208 159 K C 1.772 178.360 176.600 -0.020 0.000 1.048 159 K CA 1.938 58.199 56.287 -0.044 0.000 0.929 159 K CB -0.360 32.114 32.500 -0.043 0.000 0.713 159 K HN 0.556 nan 8.250 nan 0.000 0.439 160 N N 0.589 119.270 118.700 -0.031 0.000 2.519 160 N HA -0.147 4.593 4.740 -0.001 0.000 0.186 160 N C 1.079 176.585 175.510 -0.007 0.000 1.062 160 N CA 0.645 53.686 53.050 -0.016 0.000 0.910 160 N CB 0.103 38.580 38.487 -0.017 0.000 0.958 160 N HN 0.285 nan 8.380 nan 0.000 0.445 161 E N -0.287 119.909 120.200 -0.007 0.000 2.389 161 E HA 0.060 4.410 4.350 -0.001 0.000 0.199 161 E C 1.658 178.271 176.600 0.022 0.000 0.978 161 E CA -0.066 56.337 56.400 0.004 0.000 0.912 161 E CB 0.503 30.204 29.700 0.002 0.000 0.907 161 E HN 0.059 nan 8.360 nan 0.000 0.494 162 V N 1.502 121.445 119.914 0.048 0.000 2.358 162 V HA -0.201 3.918 4.120 -0.001 0.000 0.246 162 V C 2.241 178.362 176.094 0.045 0.000 1.047 162 V CA 1.546 63.896 62.300 0.084 0.000 1.035 162 V CB -0.233 31.673 31.823 0.138 0.000 0.658 162 V HN 0.220 nan 8.190 nan 0.000 0.452 163 E N 0.236 120.453 120.200 0.028 0.000 2.051 163 E HA -0.246 4.104 4.350 -0.001 0.000 0.192 163 E C 2.378 178.984 176.600 0.011 0.000 0.991 163 E CA 1.435 57.845 56.400 0.017 0.000 0.799 163 E CB -0.244 29.462 29.700 0.009 0.000 0.748 163 E HN 0.496 nan 8.360 nan 0.000 0.449 164 R N 0.405 120.909 120.500 0.007 0.000 2.103 164 R HA -0.152 4.187 4.340 -0.001 0.000 0.242 164 R C 2.269 178.569 176.300 -0.000 0.000 1.142 164 R CA 1.775 57.877 56.100 0.002 0.000 0.960 164 R CB -0.147 30.153 30.300 -0.000 0.000 0.858 164 R HN 0.023 nan 8.270 nan 0.000 0.439 165 V N 1.030 120.944 119.914 -0.001 0.000 2.667 165 V HA -0.164 3.955 4.120 -0.001 0.000 0.252 165 V C 2.253 178.346 176.094 -0.002 0.000 1.065 165 V CA 1.932 64.227 62.300 -0.009 0.000 1.083 165 V CB -0.497 31.312 31.823 -0.024 0.000 0.692 165 V HN 0.528 nan 8.190 nan 0.000 0.468 166 E N 0.953 121.158 120.200 0.009 0.000 2.017 166 E HA -0.267 4.082 4.350 -0.001 0.000 0.193 166 E C 1.763 178.367 176.600 0.007 0.000 0.997 166 E CA 1.819 58.226 56.400 0.012 0.000 0.804 166 E CB -0.332 29.379 29.700 0.019 0.000 0.757 166 E HN 0.558 nan 8.360 nan 0.000 0.448 167 D N 0.334 120.737 120.400 0.006 0.000 2.271 167 D HA -0.191 4.449 4.640 -0.001 0.000 0.207 167 D C 1.626 177.927 176.300 0.001 0.000 0.983 167 D CA 0.893 54.895 54.000 0.004 0.000 0.878 167 D CB -0.165 40.637 40.800 0.003 0.000 0.920 167 D HN 0.403 nan 8.370 nan 0.000 0.479 168 Q N -0.270 119.529 119.800 -0.001 0.000 2.482 168 Q HA 0.063 4.402 4.340 -0.001 0.000 0.209 168 Q C 1.677 177.675 176.000 -0.004 0.000 0.961 168 Q CA 0.181 55.981 55.803 -0.004 0.000 0.945 168 Q CB 0.282 29.015 28.738 -0.008 0.000 1.012 168 Q HN 0.328 nan 8.270 nan 0.000 0.515 169 L N -0.901 120.322 121.223 -0.001 0.000 2.694 169 L HA 0.214 4.553 4.340 -0.001 0.000 0.228 169 L C 0.387 177.259 176.870 0.002 0.000 1.048 169 L CA -0.025 54.815 54.840 0.000 0.000 0.887 169 L CB 0.195 42.255 42.059 0.001 0.000 1.265 169 L HN 0.151 nan 8.230 nan 0.000 0.492 170 L N 0.000 121.225 121.223 0.003 0.000 2.949 170 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 170 L CA 0.000 54.842 54.840 0.004 0.000 0.813 170 L CB 0.000 42.062 42.059 0.006 0.000 0.961 170 L HN 0.000 nan 8.230 nan 0.000 0.502