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 1vs5_1_D DATA FIRST_RESID 1 DATA SEQUENCE ARYLGPKLKL SRREGTDLFL KSGVRAIDTK CKIEQAPGQH GARKPRLSDY DATA SEQUENCE GVQLREKQKV RRIYGVLERQ FRNYYKEAAR LKGNTGENLL ALLEGRLDNV DATA SEQUENCE VYRMGFGATR AEARQLVSHK AIMVNGRVVN IASYQVSPND VVSIREKAKK DATA SEQUENCE QSRVKAALEL AEQREKPTWL EVDAGKMEGT FKRKPERSDL SADINEHLIV DATA SEQUENCE ELYSK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.672 177.584 0.147 0.000 1.274 1 A CA 0.000 52.091 52.037 0.090 0.000 0.836 1 A CB 0.000 19.039 19.000 0.065 0.000 0.831 2 R N -0.731 119.878 120.500 0.181 0.000 2.478 2 R HA 0.227 4.567 4.340 -0.000 0.000 0.377 2 R C -0.324 176.185 176.300 0.349 0.000 0.853 2 R CA 0.437 56.677 56.100 0.233 0.000 1.113 2 R CB -0.587 29.801 30.300 0.147 0.000 1.725 2 R HN 0.983 nan 8.270 nan 0.000 0.524 3 Y N -0.280 120.040 120.300 0.034 0.000 2.769 3 Y HA -0.540 4.010 4.550 -0.000 0.000 0.487 3 Y C 1.658 177.573 175.900 0.024 0.000 1.131 3 Y CA 1.803 59.919 58.100 0.027 0.000 2.888 3 Y CB -1.209 37.264 38.460 0.023 0.000 0.920 3 Y HN 0.118 nan 8.280 nan 0.000 0.553 4 L N -3.168 118.174 121.223 0.199 0.000 5.671 4 L HA -0.333 4.007 4.340 -0.000 0.000 0.053 4 L C 1.627 178.559 176.870 0.104 0.000 3.008 4 L CA 1.438 56.347 54.840 0.115 0.000 1.404 4 L CB -1.883 40.222 42.059 0.078 0.000 3.019 4 L HN 1.232 nan 8.230 nan 0.000 1.027 5 G N 1.182 110.028 108.800 0.076 0.000 2.602 5 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.317 5 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.317 5 G C -1.391 173.542 174.900 0.055 0.000 1.327 5 G CA 0.835 45.972 45.100 0.062 0.000 0.971 5 G HN 0.792 nan 8.290 nan 0.000 0.540 6 P HA 0.355 nan 4.420 nan 0.000 0.300 6 P C 0.368 177.687 177.300 0.032 0.000 1.294 6 P CA 0.901 64.021 63.100 0.035 0.000 0.757 6 P CB 0.511 32.229 31.700 0.030 0.000 1.377 7 K N -2.902 117.508 120.400 0.016 0.000 2.532 7 K HA 0.182 4.502 4.320 -0.000 0.000 0.169 7 K C 1.636 178.230 176.600 -0.010 0.000 1.870 7 K CA 0.047 56.338 56.287 0.006 0.000 1.217 7 K CB -0.522 31.985 32.500 0.011 0.000 1.863 7 K HN 0.055 nan 8.250 nan 0.000 0.566 8 L N 2.589 123.807 121.223 -0.008 0.000 2.034 8 L HA 0.001 4.341 4.340 -0.000 0.000 0.203 8 L C 1.986 178.841 176.870 -0.025 0.000 1.074 8 L CA 2.308 57.137 54.840 -0.019 0.000 0.748 8 L CB -0.930 41.121 42.059 -0.013 0.000 0.905 8 L HN 0.353 nan 8.230 nan 0.000 0.439 9 K N -0.034 120.357 120.400 -0.014 0.000 2.189 9 K HA -0.258 4.062 4.320 -0.000 0.000 0.207 9 K C 2.093 178.677 176.600 -0.025 0.000 1.046 9 K CA 1.711 57.989 56.287 -0.015 0.000 0.928 9 K CB -0.846 31.653 32.500 -0.001 0.000 0.720 9 K HN 0.287 nan 8.250 nan 0.000 0.458 10 L N 1.315 122.521 121.223 -0.029 0.000 2.042 10 L HA -0.168 4.172 4.340 -0.000 0.000 0.210 10 L C 2.648 179.481 176.870 -0.062 0.000 1.076 10 L CA 1.793 56.605 54.840 -0.047 0.000 0.749 10 L CB -0.336 41.690 42.059 -0.055 0.000 0.893 10 L HN 0.438 nan 8.230 nan 0.000 0.432 11 S N -1.127 114.533 115.700 -0.066 0.000 2.561 11 S HA -0.095 4.375 4.470 -0.000 0.000 0.225 11 S C 1.972 176.526 174.600 -0.077 0.000 0.977 11 S CA 0.371 58.519 58.200 -0.087 0.000 0.926 11 S CB -0.115 63.021 63.200 -0.107 0.000 0.769 11 S HN 0.362 nan 8.310 nan 0.000 0.533 12 R N 0.169 120.635 120.500 -0.056 0.000 2.128 12 R HA 0.152 4.492 4.340 -0.000 0.000 0.211 12 R C 2.412 178.687 176.300 -0.042 0.000 1.067 12 R CA 0.528 56.600 56.100 -0.046 0.000 1.010 12 R CB -0.172 30.108 30.300 -0.032 0.000 0.922 12 R HN 0.249 nan 8.270 nan 0.000 0.457 13 R N 1.529 122.005 120.500 -0.040 0.000 2.082 13 R HA -0.132 4.207 4.340 -0.000 0.000 0.234 13 R C 1.766 178.038 176.300 -0.048 0.000 1.136 13 R CA 2.042 58.120 56.100 -0.038 0.000 0.935 13 R CB -0.498 29.779 30.300 -0.038 0.000 0.842 13 R HN 0.124 nan 8.270 nan 0.000 0.430 14 E N -0.780 119.384 120.200 -0.060 0.000 2.160 14 E HA -0.057 4.293 4.350 -0.000 0.000 0.195 14 E C 1.404 177.970 176.600 -0.058 0.000 0.991 14 E CA 1.443 57.803 56.400 -0.066 0.000 0.810 14 E CB -0.246 29.408 29.700 -0.076 0.000 0.742 14 E HN 0.634 nan 8.360 nan 0.000 0.466 15 G N -0.220 108.546 108.800 -0.057 0.000 2.698 15 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.200 15 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.200 15 G C 0.444 175.307 174.900 -0.062 0.000 2.083 15 G CA 0.014 45.083 45.100 -0.051 0.000 1.629 15 G HN 0.263 nan 8.290 nan 0.000 0.565 16 T N 2.665 117.177 114.554 -0.070 0.000 2.860 16 T HA 0.434 4.784 4.350 -0.000 0.000 0.299 16 T C -0.202 174.417 174.700 -0.135 0.000 1.045 16 T CA 0.389 62.436 62.100 -0.089 0.000 1.071 16 T CB 1.338 70.158 68.868 -0.081 0.000 0.985 16 T HN 0.445 nan 8.240 nan 0.000 0.537 17 D N 1.697 121.993 120.400 -0.174 0.000 2.339 17 D HA 0.139 4.779 4.640 -0.000 0.000 0.256 17 D C 0.696 176.728 176.300 -0.446 0.000 1.214 17 D CA -0.124 53.731 54.000 -0.242 0.000 0.877 17 D CB 0.468 41.142 40.800 -0.211 0.000 1.111 17 D HN 0.351 nan 8.370 nan 0.000 0.478 18 L N 2.770 123.758 121.223 -0.392 0.000 2.484 18 L HA 0.076 4.416 4.340 -0.000 0.000 0.158 18 L C 0.536 176.862 176.870 -0.907 0.000 1.161 18 L CA 0.100 54.643 54.840 -0.495 0.000 2.088 18 L CB -0.071 41.873 42.059 -0.192 0.000 2.337 18 L HN 0.444 nan 8.230 nan 0.000 0.594 19 F N -1.035 118.875 119.950 -0.068 0.000 2.470 19 F HA 0.282 4.809 4.527 -0.000 0.000 0.383 19 F C 0.455 176.187 175.800 -0.114 0.000 1.510 19 F CA -0.142 57.809 58.000 -0.083 0.000 1.085 19 F CB -0.143 38.772 39.000 -0.141 0.000 1.466 19 F HN 0.050 nan 8.300 nan 0.000 0.517 20 L N -0.488 120.746 121.223 0.018 0.000 2.554 20 L HA 0.273 4.613 4.340 -0.000 0.000 0.225 20 L C 0.359 177.243 176.870 0.023 0.000 1.104 20 L CA 0.441 55.283 54.840 0.003 0.000 0.866 20 L CB 0.288 42.335 42.059 -0.019 0.000 1.047 20 L HN -0.029 nan 8.230 nan 0.000 0.468 21 K N 0.396 120.818 120.400 0.036 0.000 2.716 21 K HA 0.374 4.694 4.320 -0.000 0.000 0.249 21 K C -1.273 175.369 176.600 0.069 0.000 1.004 21 K CA 0.049 56.362 56.287 0.044 0.000 0.968 21 K CB 1.556 34.066 32.500 0.017 0.000 1.214 21 K HN -0.170 nan 8.250 nan 0.000 0.476 22 S N 1.220 116.983 115.700 0.104 0.000 2.513 22 S HA 0.944 5.414 4.470 -0.000 0.000 0.299 22 S C -0.061 174.590 174.600 0.085 0.000 1.087 22 S CA -0.195 58.079 58.200 0.123 0.000 1.012 22 S CB 1.820 65.144 63.200 0.207 0.000 1.044 22 S HN 0.872 nan 8.310 nan 0.000 0.485 23 G N 0.891 109.730 108.800 0.065 0.000 2.350 23 G HA2 0.136 4.096 3.960 -0.000 0.000 0.085 23 G HA3 0.136 4.096 3.960 -0.000 0.000 0.085 23 G C -0.435 174.483 174.900 0.031 0.000 1.159 23 G CA -0.164 44.962 45.100 0.043 0.000 1.146 23 G HN 1.463 nan 8.290 nan 0.000 0.449 24 V N 0.629 120.556 119.914 0.023 0.000 2.872 24 V HA 0.448 4.568 4.120 -0.000 0.000 0.307 24 V C 1.817 177.920 176.094 0.015 0.000 1.072 24 V CA 0.900 63.210 62.300 0.016 0.000 1.148 24 V CB 0.480 32.310 31.823 0.012 0.000 0.954 24 V HN 1.946 nan 8.190 nan 0.000 0.490 25 R N 3.657 124.164 120.500 0.011 0.000 3.338 25 R HA -0.249 4.091 4.340 -0.000 0.000 0.618 25 R C 1.044 177.348 176.300 0.007 0.000 0.284 25 R CA 2.281 58.386 56.100 0.008 0.000 0.902 25 R CB -2.339 27.963 30.300 0.004 0.000 0.624 25 R HN 2.962 nan 8.270 nan 0.000 0.363 26 A N -0.080 122.741 122.820 0.003 0.000 6.560 26 A HA 0.042 4.362 4.320 -0.000 0.000 0.337 26 A C 0.348 177.925 177.584 -0.011 0.000 1.915 26 A CA 0.665 52.701 52.037 -0.002 0.000 0.634 26 A CB -1.441 17.561 19.000 0.004 0.000 1.742 26 A HN 1.795 nan 8.150 nan 0.000 0.412 27 I N -1.217 119.339 120.570 -0.023 0.000 8.479 27 I HA -0.164 4.006 4.170 -0.000 0.000 0.126 27 I C 0.092 176.193 176.117 -0.026 0.000 1.851 27 I CA 1.593 62.871 61.300 -0.036 0.000 2.049 27 I CB -0.923 37.054 38.000 -0.038 0.000 3.827 27 I HN 1.558 nan 8.210 nan 0.000 0.173 28 D N 5.010 125.393 120.400 -0.029 0.000 9.024 28 D HA -0.112 4.528 4.640 -0.000 0.000 0.279 28 D C 0.140 176.430 176.300 -0.016 0.000 2.512 28 D CA 2.095 56.082 54.000 -0.022 0.000 2.322 28 D CB 0.285 41.074 40.800 -0.019 0.000 0.967 28 D HN 1.865 nan 8.370 nan 0.000 0.684 29 T N 0.843 115.389 114.554 -0.014 0.000 0.541 29 T HA -0.213 4.137 4.350 -0.000 0.000 0.774 29 T C 0.440 175.134 174.700 -0.010 0.000 0.992 29 T CA 1.377 63.470 62.100 -0.011 0.000 4.077 29 T CB -0.570 68.293 68.868 -0.008 0.000 2.303 29 T HN 1.093 nan 8.240 nan 0.000 0.398 30 K N -0.156 120.239 120.400 -0.008 0.000 3.230 30 K HA -0.170 4.150 4.320 -0.000 0.000 0.285 30 K C 1.094 177.689 176.600 -0.008 0.000 1.196 30 K CA 2.272 58.555 56.287 -0.006 0.000 0.838 30 K CB -2.445 30.052 32.500 -0.005 0.000 1.262 30 K HN 2.134 nan 8.250 nan 0.000 0.492 31 C N -5.528 113.766 119.300 -0.011 0.000 5.837 31 C HA 0.150 4.610 4.460 -0.000 0.000 0.320 31 C C -0.564 174.418 174.990 -0.015 0.000 0.742 31 C CA -0.105 58.905 59.018 -0.013 0.000 2.376 31 C CB 0.138 27.866 27.740 -0.018 0.000 2.046 31 C HN 0.398 nan 8.230 nan 0.000 0.350 32 K N 1.535 121.926 120.400 -0.016 0.000 3.851 32 K HA -0.087 4.233 4.320 -0.000 0.000 0.284 32 K C -0.274 176.314 176.600 -0.019 0.000 1.048 32 K CA 0.651 56.928 56.287 -0.016 0.000 0.862 32 K CB -1.120 31.372 32.500 -0.013 0.000 1.439 32 K HN 0.683 nan 8.250 nan 0.000 0.446 33 I N 2.126 122.681 120.570 -0.024 0.000 2.752 33 I HA -0.040 4.130 4.170 -0.000 0.000 0.289 33 I C 1.226 177.328 176.117 -0.024 0.000 1.197 33 I CA 0.691 61.974 61.300 -0.029 0.000 1.432 33 I CB 0.128 38.106 38.000 -0.037 0.000 1.359 33 I HN 0.611 nan 8.210 nan 0.000 0.571 34 E N 5.144 125.330 120.200 -0.022 0.000 2.414 34 E HA -0.263 4.087 4.350 -0.000 0.000 0.173 34 E C -0.314 176.278 176.600 -0.014 0.000 1.551 34 E CA 0.717 57.106 56.400 -0.018 0.000 0.661 34 E CB -0.802 28.887 29.700 -0.019 0.000 1.108 34 E HN 0.723 nan 8.360 nan 0.000 0.365 35 Q N 0.694 120.486 119.800 -0.013 0.000 2.451 35 Q HA 0.602 4.942 4.340 -0.000 0.000 0.216 35 Q C -0.685 175.309 176.000 -0.011 0.000 0.746 35 Q CA 0.975 56.770 55.803 -0.012 0.000 0.940 35 Q CB 1.195 29.925 28.738 -0.013 0.000 1.311 35 Q HN 0.872 nan 8.270 nan 0.000 0.481 36 A N 0.237 123.053 122.820 -0.008 0.000 2.001 36 A HA 0.370 4.690 4.320 -0.000 0.000 0.259 36 A C -2.472 175.114 177.584 0.003 0.000 1.410 36 A CA -0.588 51.448 52.037 -0.002 0.000 1.208 36 A CB -0.020 18.973 19.000 -0.011 0.000 1.163 36 A HN 0.069 nan 8.150 nan 0.000 0.651 37 P HA -0.052 nan 4.420 nan 0.000 0.223 37 P C 1.227 178.535 177.300 0.014 0.000 1.140 37 P CA 2.402 65.504 63.100 0.003 0.000 0.783 37 P CB 0.406 32.106 31.700 -0.000 0.000 0.759 38 G N -2.565 106.251 108.800 0.027 0.000 3.454 38 G HA2 0.016 3.976 3.960 -0.000 0.000 0.162 38 G HA3 0.016 3.976 3.960 -0.000 0.000 0.162 38 G C 0.334 175.265 174.900 0.051 0.000 1.223 38 G CA 0.014 45.139 45.100 0.041 0.000 1.394 38 G HN -0.123 nan 8.290 nan 0.000 0.709 39 Q N -0.419 119.447 119.800 0.110 0.000 2.387 39 Q HA 0.141 4.481 4.340 -0.000 0.000 0.212 39 Q C 0.155 176.162 176.000 0.013 0.000 0.925 39 Q CA 0.830 56.696 55.803 0.104 0.000 0.901 39 Q CB 0.351 29.235 28.738 0.242 0.000 1.020 39 Q HN 0.585 nan 8.270 nan 0.000 0.545 40 H N -0.590 118.479 119.070 -0.002 0.000 2.328 40 H HA 0.382 4.938 4.556 -0.000 0.000 0.230 40 H C 0.696 176.021 175.328 -0.004 0.000 1.481 40 H CA 0.190 56.236 56.048 -0.002 0.000 1.306 40 H CB 0.525 30.286 29.762 -0.001 0.000 1.531 40 H HN 0.232 nan 8.280 nan 0.000 0.533 41 G N 0.697 109.535 108.800 0.064 0.000 2.624 41 G HA2 0.066 4.026 3.960 -0.000 0.000 0.216 41 G HA3 0.066 4.026 3.960 -0.000 0.000 0.216 41 G C 0.780 175.694 174.900 0.023 0.000 1.274 41 G CA 0.249 45.372 45.100 0.037 0.000 0.856 41 G HN 0.569 nan 8.290 nan 0.000 0.555 42 A N 0.321 123.145 122.820 0.006 0.000 2.770 42 A HA 0.626 4.945 4.320 -0.000 0.000 0.292 42 A C 0.778 178.365 177.584 0.005 0.000 1.604 42 A CA 0.543 52.581 52.037 0.001 0.000 1.271 42 A CB -0.234 18.760 19.000 -0.009 0.000 1.075 42 A HN 0.394 nan 8.150 nan 0.000 0.573 43 R N 0.610 121.120 120.500 0.016 0.000 2.898 43 R HA 0.469 4.809 4.340 -0.000 0.000 0.092 43 R C -0.895 175.416 176.300 0.018 0.000 0.570 43 R CA -0.169 55.945 56.100 0.023 0.000 0.381 43 R CB 0.571 30.901 30.300 0.050 0.000 0.320 43 R HN 0.217 nan 8.270 nan 0.000 0.321 44 K N 1.984 122.398 120.400 0.023 0.000 3.098 44 K HA 0.349 4.669 4.320 -0.000 0.000 0.170 44 K C -2.451 174.158 176.600 0.014 0.000 1.106 44 K CA -1.066 55.230 56.287 0.015 0.000 0.864 44 K CB 1.559 34.067 32.500 0.014 0.000 1.047 44 K HN 0.389 nan 8.250 nan 0.000 0.609 45 P HA 0.168 nan 4.420 nan 0.000 0.252 45 P C -0.185 177.116 177.300 0.002 0.000 1.727 45 P CA -0.370 62.735 63.100 0.008 0.000 1.134 45 P CB 0.129 31.833 31.700 0.006 0.000 1.876 46 R N 1.976 122.479 120.500 0.004 0.000 2.585 46 R HA 0.102 4.442 4.340 -0.000 0.000 0.275 46 R C 1.106 177.406 176.300 0.001 0.000 1.018 46 R CA -0.165 55.936 56.100 0.003 0.000 1.072 46 R CB 0.317 30.620 30.300 0.005 0.000 0.953 46 R HN 0.520 nan 8.270 nan 0.000 0.419 47 L N -0.328 120.894 121.223 -0.002 0.000 2.490 47 L HA 0.451 4.791 4.340 -0.000 0.000 0.245 47 L C 0.565 177.437 176.870 0.004 0.000 1.185 47 L CA -0.575 54.262 54.840 -0.005 0.000 0.813 47 L CB 1.037 43.091 42.059 -0.010 0.000 1.233 47 L HN 0.747 nan 8.230 nan 0.000 0.489 48 S N -1.857 113.846 115.700 0.005 0.000 3.516 48 S HA 0.377 4.847 4.470 -0.000 0.000 0.288 48 S C 0.116 174.730 174.600 0.023 0.000 1.051 48 S CA -0.017 58.198 58.200 0.025 0.000 1.109 48 S CB 1.191 64.424 63.200 0.054 0.000 1.338 48 S HN 0.843 nan 8.310 nan 0.000 0.743 49 D N -2.002 118.429 120.400 0.051 0.000 2.399 49 D HA 0.148 4.788 4.640 -0.000 0.000 0.269 49 D C 1.020 177.367 176.300 0.077 0.000 1.105 49 D CA 0.126 54.154 54.000 0.046 0.000 0.844 49 D CB 0.399 41.227 40.800 0.047 0.000 1.372 49 D HN 0.482 nan 8.370 nan 0.000 0.517 50 Y N 0.905 121.192 120.300 -0.022 0.000 2.347 50 Y HA 0.262 4.812 4.550 -0.000 0.000 0.294 50 Y C 1.975 177.854 175.900 -0.035 0.000 1.117 50 Y CA 1.930 60.014 58.100 -0.027 0.000 1.184 50 Y CB -0.261 38.187 38.460 -0.021 0.000 1.047 50 Y HN -0.082 nan 8.280 nan 0.000 0.546 51 G N 0.345 109.002 108.800 -0.239 0.000 2.403 51 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.216 51 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.216 51 G C 1.564 176.322 174.900 -0.236 0.000 1.154 51 G CA 1.449 46.355 45.100 -0.323 0.000 0.784 51 G HN 0.507 nan 8.290 nan 0.000 0.538 52 V N -1.643 118.188 119.914 -0.139 0.000 3.026 52 V HA -0.077 4.043 4.120 -0.000 0.000 0.265 52 V C 2.066 178.087 176.094 -0.121 0.000 1.121 52 V CA 2.132 64.371 62.300 -0.102 0.000 1.142 52 V CB -0.404 31.386 31.823 -0.055 0.000 0.730 52 V HN 0.486 nan 8.190 nan 0.000 0.503 53 Q N -0.540 119.158 119.800 -0.170 0.000 2.394 53 Q HA 0.291 4.631 4.340 -0.000 0.000 0.218 53 Q C 2.101 177.952 176.000 -0.249 0.000 0.907 53 Q CA 0.615 56.319 55.803 -0.166 0.000 0.919 53 Q CB 0.083 28.754 28.738 -0.112 0.000 1.051 53 Q HN 0.546 nan 8.270 nan 0.000 0.538 54 L N 0.676 121.665 121.223 -0.389 0.000 2.209 54 L HA 0.074 4.414 4.340 -0.000 0.000 0.207 54 L C 2.067 178.763 176.870 -0.289 0.000 1.094 54 L CA 1.381 55.975 54.840 -0.410 0.000 0.790 54 L CB -0.130 41.515 42.059 -0.690 0.000 0.932 54 L HN 0.080 nan 8.230 nan 0.000 0.447 55 R N 0.759 121.108 120.500 -0.252 0.000 2.061 55 R HA -0.159 4.181 4.340 -0.000 0.000 0.230 55 R C 2.070 178.276 176.300 -0.156 0.000 1.140 55 R CA 1.673 57.666 56.100 -0.178 0.000 0.940 55 R CB -0.431 29.783 30.300 -0.143 0.000 0.839 55 R HN 0.218 nan 8.270 nan 0.000 0.429 56 E N 0.221 120.337 120.200 -0.140 0.000 2.171 56 E HA -0.228 4.122 4.350 -0.000 0.000 0.197 56 E C 1.604 178.120 176.600 -0.141 0.000 0.997 56 E CA 1.583 57.915 56.400 -0.112 0.000 0.810 56 E CB -0.140 29.508 29.700 -0.086 0.000 0.738 56 E HN 0.165 nan 8.360 nan 0.000 0.467 57 K N 0.987 121.276 120.400 -0.184 0.000 2.009 57 K HA -0.264 4.056 4.320 -0.000 0.000 0.210 57 K C 2.032 178.444 176.600 -0.313 0.000 1.049 57 K CA 2.203 58.348 56.287 -0.238 0.000 0.929 57 K CB -0.475 31.860 32.500 -0.276 0.000 0.714 57 K HN 0.184 nan 8.250 nan 0.000 0.440 58 Q N 0.675 120.317 119.800 -0.263 0.000 2.230 58 Q HA -0.063 4.277 4.340 -0.000 0.000 0.202 58 Q C 1.985 177.848 176.000 -0.229 0.000 0.963 58 Q CA 1.444 57.086 55.803 -0.267 0.000 0.866 58 Q CB -0.242 28.379 28.738 -0.195 0.000 0.931 58 Q HN 0.417 nan 8.270 nan 0.000 0.452 59 K N 0.659 120.954 120.400 -0.174 0.000 1.980 59 K HA -0.203 4.117 4.320 -0.000 0.000 0.223 59 K C 1.958 178.500 176.600 -0.097 0.000 1.052 59 K CA 2.051 58.268 56.287 -0.117 0.000 0.974 59 K CB -0.736 31.712 32.500 -0.087 0.000 0.734 59 K HN 0.225 nan 8.250 nan 0.000 0.447 60 V N 1.730 121.586 119.914 -0.098 0.000 2.828 60 V HA -0.215 3.905 4.120 -0.000 0.000 0.260 60 V C 2.357 178.367 176.094 -0.139 0.000 1.101 60 V CA 1.607 63.881 62.300 -0.043 0.000 1.123 60 V CB -0.471 31.325 31.823 -0.044 0.000 0.704 60 V HN 0.372 nan 8.190 nan 0.000 0.493 61 R N -0.431 119.865 120.500 -0.340 0.000 2.051 61 R HA 0.031 4.371 4.340 -0.000 0.000 0.225 61 R C 2.501 178.703 176.300 -0.163 0.000 1.155 61 R CA 1.270 57.099 56.100 -0.450 0.000 0.945 61 R CB -0.354 29.575 30.300 -0.618 0.000 0.840 61 R HN 0.412 nan 8.270 nan 0.000 0.432 62 R N 0.796 121.197 120.500 -0.165 0.000 2.170 62 R HA -0.144 4.196 4.340 -0.000 0.000 0.242 62 R C 2.194 178.475 176.300 -0.031 0.000 1.145 62 R CA 1.085 57.107 56.100 -0.129 0.000 0.984 62 R CB -0.680 29.528 30.300 -0.154 0.000 0.869 62 R HN 0.351 nan 8.270 nan 0.000 0.455 63 I N 0.034 120.631 120.570 0.046 0.000 2.045 63 I HA -0.312 3.858 4.170 -0.000 0.000 0.233 63 I C 1.718 177.895 176.117 0.099 0.000 1.048 63 I CA 1.550 62.914 61.300 0.108 0.000 1.313 63 I CB -0.636 37.511 38.000 0.244 0.000 1.043 63 I HN 0.018 nan 8.210 nan 0.000 0.393 64 Y N 1.653 121.943 120.300 -0.016 0.000 2.716 64 Y HA 0.074 4.624 4.550 -0.000 0.000 0.302 64 Y C 1.597 177.511 175.900 0.024 0.000 1.160 64 Y CA 0.404 58.507 58.100 0.005 0.000 1.362 64 Y CB -1.362 37.127 38.460 0.047 0.000 0.988 64 Y HN 0.404 nan 8.280 nan 0.000 0.546 65 G N 0.648 109.530 108.800 0.137 0.000 2.370 65 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.295 65 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.295 65 G C -0.650 174.328 174.900 0.130 0.000 1.045 65 G CA 0.205 45.355 45.100 0.083 0.000 1.199 65 G HN 0.181 nan 8.290 nan 0.000 0.513 66 V N 2.363 122.352 119.914 0.126 0.000 2.604 66 V HA 0.584 4.704 4.120 -0.000 0.000 0.305 66 V C 0.697 176.866 176.094 0.124 0.000 1.043 66 V CA -1.393 61.019 62.300 0.187 0.000 0.888 66 V CB 1.850 33.872 31.823 0.331 0.000 0.995 66 V HN 0.371 nan 8.190 nan 0.000 0.429 67 L N 2.148 123.469 121.223 0.162 0.000 2.475 67 L HA 0.324 4.664 4.340 -0.000 0.000 0.253 67 L C 1.708 178.692 176.870 0.189 0.000 1.198 67 L CA 0.279 55.222 54.840 0.171 0.000 0.814 67 L CB 0.304 42.478 42.059 0.192 0.000 1.134 67 L HN 0.854 nan 8.230 nan 0.000 0.478 68 E N 1.573 121.885 120.200 0.186 0.000 2.033 68 E HA -0.255 4.095 4.350 -0.000 0.000 0.199 68 E C 2.022 178.760 176.600 0.229 0.000 1.011 68 E CA 1.942 58.472 56.400 0.218 0.000 0.815 68 E CB -0.013 29.800 29.700 0.189 0.000 0.755 68 E HN 0.479 nan 8.360 nan 0.000 0.451 69 R N 0.572 121.162 120.500 0.150 0.000 2.122 69 R HA -0.236 4.104 4.340 -0.000 0.000 0.236 69 R C 2.523 178.850 176.300 0.046 0.000 1.129 69 R CA 2.541 58.693 56.100 0.086 0.000 0.925 69 R CB -0.920 29.412 30.300 0.053 0.000 0.850 69 R HN 0.406 nan 8.270 nan 0.000 0.431 70 Q N -1.238 118.585 119.800 0.038 0.000 2.029 70 Q HA -0.253 4.087 4.340 -0.000 0.000 0.209 70 Q C 2.033 177.962 176.000 -0.119 0.000 0.999 70 Q CA 2.415 58.166 55.803 -0.086 0.000 0.857 70 Q CB -0.375 28.366 28.738 0.005 0.000 0.926 70 Q HN 0.437 nan 8.270 nan 0.000 0.415 71 F N 0.932 120.919 119.950 0.062 0.000 2.069 71 F HA -0.228 4.299 4.527 -0.000 0.000 0.298 71 F C 2.534 178.457 175.800 0.205 0.000 1.113 71 F CA 2.103 60.266 58.000 0.272 0.000 1.214 71 F CB -0.309 38.839 39.000 0.248 0.000 0.978 71 F HN 0.013 nan 8.300 nan 0.000 0.474 72 R N 0.294 120.944 120.500 0.251 0.000 2.117 72 R HA -0.238 4.102 4.340 -0.000 0.000 0.243 72 R C 1.754 177.946 176.300 -0.179 0.000 1.143 72 R CA 2.200 58.288 56.100 -0.019 0.000 0.968 72 R CB -0.539 29.784 30.300 0.038 0.000 0.863 72 R HN 0.337 nan 8.270 nan 0.000 0.444 73 N N -0.836 117.765 118.700 -0.165 0.000 2.331 73 N HA -0.117 4.623 4.740 -0.000 0.000 0.180 73 N C 1.028 176.407 175.510 -0.218 0.000 1.019 73 N CA 1.012 53.931 53.050 -0.218 0.000 0.881 73 N CB -0.158 38.176 38.487 -0.255 0.000 0.972 73 N HN 0.229 nan 8.380 nan 0.000 0.435 74 Y N -0.307 119.875 120.300 -0.198 0.000 2.224 74 Y HA -0.182 4.368 4.550 -0.000 0.000 0.289 74 Y C 2.112 177.877 175.900 -0.226 0.000 1.146 74 Y CA 0.821 58.779 58.100 -0.238 0.000 1.182 74 Y CB -0.806 37.442 38.460 -0.354 0.000 0.983 74 Y HN 0.229 nan 8.280 nan 0.000 0.524 75 Y N 0.832 120.989 120.300 -0.237 0.000 2.163 75 Y HA -0.247 4.303 4.550 -0.000 0.000 0.288 75 Y C 2.595 178.394 175.900 -0.168 0.000 1.136 75 Y CA 1.866 59.834 58.100 -0.220 0.000 1.147 75 Y CB -0.235 38.038 38.460 -0.312 0.000 0.987 75 Y HN -0.025 nan 8.280 nan 0.000 0.509 76 K N 0.164 120.298 120.400 -0.443 0.000 2.218 76 K HA -0.277 4.043 4.320 -0.000 0.000 0.205 76 K C 1.874 178.281 176.600 -0.321 0.000 1.046 76 K CA 1.839 57.846 56.287 -0.467 0.000 0.933 76 K CB -0.087 32.243 32.500 -0.284 0.000 0.728 76 K HN 0.417 nan 8.250 nan 0.000 0.454 77 E N 0.088 120.160 120.200 -0.214 0.000 2.140 77 E HA 0.019 4.369 4.350 -0.000 0.000 0.191 77 E C 1.534 178.058 176.600 -0.126 0.000 0.973 77 E CA 1.113 57.434 56.400 -0.132 0.000 0.829 77 E CB -0.173 29.495 29.700 -0.054 0.000 0.781 77 E HN 0.279 nan 8.360 nan 0.000 0.466 78 A N 0.606 123.353 122.820 -0.122 0.000 2.125 78 A HA 0.052 4.372 4.320 -0.000 0.000 0.219 78 A C 2.227 179.749 177.584 -0.104 0.000 1.156 78 A CA 1.697 53.688 52.037 -0.076 0.000 0.671 78 A CB -0.705 18.302 19.000 0.011 0.000 0.794 78 A HN 0.401 nan 8.150 nan 0.000 0.459 79 A N -0.003 122.688 122.820 -0.215 0.000 1.850 79 A HA 0.035 4.355 4.320 -0.000 0.000 0.212 79 A C 2.134 179.644 177.584 -0.123 0.000 1.208 79 A CA 1.213 53.133 52.037 -0.194 0.000 0.609 79 A CB -0.542 18.260 19.000 -0.330 0.000 0.860 79 A HN 0.507 nan 8.150 nan 0.000 0.448 80 R N 0.006 120.427 120.500 -0.133 0.000 2.119 80 R HA -0.120 4.220 4.340 -0.000 0.000 0.246 80 R C -0.019 176.241 176.300 -0.068 0.000 1.146 80 R CA 1.039 57.084 56.100 -0.092 0.000 0.962 80 R CB -0.842 29.403 30.300 -0.092 0.000 0.863 80 R HN 0.452 nan 8.270 nan 0.000 0.442 81 L N 2.799 123.982 121.223 -0.067 0.000 2.559 81 L HA 0.017 4.357 4.340 -0.000 0.000 0.274 81 L C 0.381 177.227 176.870 -0.039 0.000 1.205 81 L CA 0.228 55.038 54.840 -0.050 0.000 0.907 81 L CB 0.249 42.279 42.059 -0.049 0.000 1.153 81 L HN 0.199 nan 8.230 nan 0.000 0.490 82 K N 2.881 123.263 120.400 -0.031 0.000 2.383 82 K HA 0.430 4.750 4.320 -0.000 0.000 0.286 82 K C 0.292 176.881 176.600 -0.019 0.000 1.051 82 K CA 0.558 56.832 56.287 -0.023 0.000 0.974 82 K CB 0.488 32.977 32.500 -0.019 0.000 0.968 82 K HN 0.848 nan 8.250 nan 0.000 0.475 83 G N 2.738 111.530 108.800 -0.014 0.000 2.347 83 G HA2 -0.189 3.770 3.960 -0.000 0.000 0.341 83 G HA3 -0.189 3.770 3.960 -0.000 0.000 0.341 83 G C -1.193 173.702 174.900 -0.008 0.000 1.287 83 G CA -1.073 44.020 45.100 -0.011 0.000 0.984 83 G HN 0.725 nan 8.290 nan 0.000 0.526 84 N N 0.015 118.710 118.700 -0.009 0.000 2.315 84 N HA 0.217 4.957 4.740 -0.000 0.000 0.270 84 N C 1.804 177.302 175.510 -0.019 0.000 1.329 84 N CA 1.259 54.302 53.050 -0.011 0.000 0.860 84 N CB 0.569 39.039 38.487 -0.028 0.000 1.095 84 N HN 0.597 nan 8.380 nan 0.000 0.487 85 T N 1.827 116.385 114.554 0.007 0.000 2.833 85 T HA -0.102 4.247 4.350 -0.000 0.000 0.269 85 T C 1.780 176.485 174.700 0.008 0.000 1.054 85 T CA 1.225 63.344 62.100 0.033 0.000 1.135 85 T CB -0.564 68.370 68.868 0.110 0.000 0.869 85 T HN 0.686 nan 8.240 nan 0.000 0.466 86 G N 1.823 110.577 108.800 -0.075 0.000 2.552 86 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.216 86 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.216 86 G C 1.391 176.227 174.900 -0.106 0.000 1.240 86 G CA 1.287 46.296 45.100 -0.152 0.000 0.796 86 G HN 0.552 nan 8.290 nan 0.000 0.568 87 E N 1.501 121.635 120.200 -0.110 0.000 2.048 87 E HA -0.246 4.104 4.350 -0.000 0.000 0.202 87 E C 2.270 178.819 176.600 -0.085 0.000 1.021 87 E CA 1.976 58.321 56.400 -0.092 0.000 0.825 87 E CB -0.680 28.972 29.700 -0.079 0.000 0.756 87 E HN 0.366 nan 8.360 nan 0.000 0.454 88 N N 0.332 118.991 118.700 -0.068 0.000 2.073 88 N HA -0.242 4.498 4.740 -0.000 0.000 0.199 88 N C 1.857 177.313 175.510 -0.090 0.000 1.023 88 N CA 1.761 54.770 53.050 -0.067 0.000 0.880 88 N CB -0.802 37.657 38.487 -0.047 0.000 1.052 88 N HN 0.307 nan 8.380 nan 0.000 0.449 89 L N 1.536 122.712 121.223 -0.079 0.000 1.978 89 L HA -0.161 4.179 4.340 -0.000 0.000 0.218 89 L C 2.248 179.002 176.870 -0.193 0.000 1.075 89 L CA 1.551 56.315 54.840 -0.127 0.000 0.767 89 L CB -1.004 41.008 42.059 -0.077 0.000 0.890 89 L HN 0.175 nan 8.230 nan 0.000 0.434 90 L N -0.392 120.744 121.223 -0.146 0.000 1.990 90 L HA -0.248 4.092 4.340 -0.000 0.000 0.213 90 L C 2.717 179.486 176.870 -0.169 0.000 1.072 90 L CA 1.540 56.283 54.840 -0.160 0.000 0.755 90 L CB -1.142 40.854 42.059 -0.105 0.000 0.889 90 L HN 0.464 nan 8.230 nan 0.000 0.432 91 A N -0.384 122.349 122.820 -0.144 0.000 2.024 91 A HA -0.180 4.140 4.320 -0.000 0.000 0.220 91 A C 2.243 179.758 177.584 -0.116 0.000 1.164 91 A CA 1.383 53.344 52.037 -0.127 0.000 0.643 91 A CB -0.508 18.430 19.000 -0.103 0.000 0.806 91 A HN 0.322 nan 8.150 nan 0.000 0.451 92 L N -0.872 120.244 121.223 -0.177 0.000 2.109 92 L HA -0.066 4.274 4.340 -0.000 0.000 0.207 92 L C 2.460 179.112 176.870 -0.362 0.000 1.086 92 L CA 1.390 56.088 54.840 -0.236 0.000 0.760 92 L CB -1.050 40.844 42.059 -0.276 0.000 0.910 92 L HN 0.433 nan 8.230 nan 0.000 0.437 93 L N -0.906 120.055 121.223 -0.438 0.000 2.109 93 L HA -0.157 4.183 4.340 -0.000 0.000 0.207 93 L C 2.467 179.356 176.870 0.032 0.000 1.086 93 L CA 0.613 55.184 54.840 -0.448 0.000 0.760 93 L CB -0.365 41.194 42.059 -0.833 0.000 0.910 93 L HN 0.153 nan 8.230 nan 0.000 0.437 94 E N 0.852 121.100 120.200 0.080 0.000 2.028 94 E HA -0.141 4.209 4.350 -0.000 0.000 0.191 94 E C 2.211 178.955 176.600 0.239 0.000 0.988 94 E CA 1.396 57.924 56.400 0.214 0.000 0.799 94 E CB -0.534 29.168 29.700 0.003 0.000 0.755 94 E HN 0.310 nan 8.360 nan 0.000 0.447 95 G N 0.608 109.516 108.800 0.179 0.000 2.501 95 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.220 95 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.220 95 G C 0.799 175.819 174.900 0.200 0.000 1.114 95 G CA 0.185 45.430 45.100 0.242 0.000 0.757 95 G HN 0.145 nan 8.290 nan 0.000 0.559 96 R N 0.385 120.990 120.500 0.175 0.000 2.504 96 R HA 0.047 4.387 4.340 -0.000 0.000 0.291 96 R C 1.640 178.090 176.300 0.250 0.000 0.974 96 R CA -0.402 55.817 56.100 0.199 0.000 1.077 96 R CB 0.234 30.661 30.300 0.212 0.000 0.926 96 R HN 0.158 nan 8.270 nan 0.000 0.407 97 L N 4.625 126.007 121.223 0.264 0.000 2.013 97 L HA -0.253 4.087 4.340 -0.000 0.000 0.212 97 L C 1.650 178.659 176.870 0.232 0.000 1.073 97 L CA 2.254 57.256 54.840 0.270 0.000 0.753 97 L CB -0.612 41.619 42.059 0.287 0.000 0.890 97 L HN 0.779 nan 8.230 nan 0.000 0.432 98 D N -0.722 119.808 120.400 0.216 0.000 2.220 98 D HA -0.260 4.379 4.640 -0.000 0.000 0.198 98 D C 1.965 178.368 176.300 0.171 0.000 1.001 98 D CA 1.303 55.413 54.000 0.184 0.000 0.875 98 D CB -0.129 40.780 40.800 0.180 0.000 0.921 98 D HN 0.486 nan 8.370 nan 0.000 0.454 99 N N -0.603 118.207 118.700 0.184 0.000 2.349 99 N HA -0.059 4.681 4.740 -0.000 0.000 0.180 99 N C 2.000 177.644 175.510 0.222 0.000 1.024 99 N CA 0.493 53.633 53.050 0.151 0.000 0.869 99 N CB 0.060 38.617 38.487 0.116 0.000 1.022 99 N HN 0.022 nan 8.380 nan 0.000 0.433 100 V N 1.434 121.499 119.914 0.252 0.000 2.317 100 V HA -0.240 3.880 4.120 -0.000 0.000 0.251 100 V C 2.536 178.725 176.094 0.157 0.000 1.065 100 V CA 1.455 63.906 62.300 0.250 0.000 1.049 100 V CB -0.634 31.388 31.823 0.332 0.000 0.651 100 V HN 0.081 nan 8.190 nan 0.000 0.450 101 V N -0.940 119.091 119.914 0.195 0.000 2.237 101 V HA -0.303 3.817 4.120 -0.000 0.000 0.245 101 V C 2.154 178.322 176.094 0.124 0.000 1.046 101 V CA 2.546 64.974 62.300 0.213 0.000 1.007 101 V CB -0.887 31.094 31.823 0.264 0.000 0.638 101 V HN 0.625 nan 8.190 nan 0.000 0.445 102 Y N 2.600 122.921 120.300 0.035 0.000 2.014 102 Y HA -0.371 4.179 4.550 -0.000 0.000 0.272 102 Y C 2.868 178.702 175.900 -0.109 0.000 1.164 102 Y CA 2.710 60.797 58.100 -0.021 0.000 1.114 102 Y CB -0.596 37.840 38.460 -0.040 0.000 0.961 102 Y HN 0.281 nan 8.280 nan 0.000 0.489 103 R N 0.336 120.783 120.500 -0.087 0.000 2.276 103 R HA -0.177 4.163 4.340 -0.000 0.000 0.243 103 R C 0.801 176.862 176.300 -0.397 0.000 1.161 103 R CA 1.828 57.777 56.100 -0.251 0.000 1.007 103 R CB -0.905 29.376 30.300 -0.032 0.000 0.867 103 R HN 0.418 nan 8.270 nan 0.000 0.472 104 M N 1.183 120.525 119.600 -0.429 0.000 3.462 104 M HA 0.212 4.692 4.480 -0.000 0.000 0.219 104 M C 0.583 176.363 176.300 -0.868 0.000 1.207 104 M CA 0.313 55.240 55.300 -0.623 0.000 1.284 104 M CB 1.333 33.538 32.600 -0.657 0.000 1.160 104 M HN 0.572 nan 8.290 nan 0.000 0.598 105 G N 0.778 109.237 108.800 -0.569 0.000 2.934 105 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.231 105 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.231 105 G C 0.080 174.861 174.900 -0.198 0.000 1.235 105 G CA 0.158 45.024 45.100 -0.391 0.000 0.812 105 G HN 0.472 nan 8.290 nan 0.000 0.521 106 F N 2.379 122.256 119.950 -0.123 0.000 2.563 106 F HA 0.463 4.990 4.527 -0.000 0.000 0.363 106 F C 1.391 177.151 175.800 -0.067 0.000 1.123 106 F CA 0.068 58.025 58.000 -0.072 0.000 1.307 106 F CB -0.445 38.536 39.000 -0.032 0.000 1.115 106 F HN 1.466 nan 8.300 nan 0.000 0.592 107 G N 1.251 110.153 108.800 0.170 0.000 3.177 107 G HA2 0.154 4.114 3.960 -0.000 0.000 0.682 107 G HA3 0.154 4.114 3.960 -0.000 0.000 0.682 107 G C 0.493 175.456 174.900 0.105 0.000 1.002 107 G CA -0.394 44.791 45.100 0.141 0.000 0.910 107 G HN 1.312 nan 8.290 nan 0.000 0.538 108 A N 1.924 124.819 122.820 0.125 0.000 2.169 108 A HA 0.579 4.899 4.320 -0.000 0.000 0.212 108 A C 1.518 179.319 177.584 0.362 0.000 1.153 108 A CA 2.260 54.381 52.037 0.139 0.000 0.756 108 A CB 0.271 19.329 19.000 0.096 0.000 0.813 108 A HN 2.178 nan 8.150 nan 0.000 0.471 109 T N -2.271 112.503 114.554 0.367 0.000 2.916 109 T HA 0.394 4.744 4.350 -0.000 0.000 0.305 109 T C 0.593 175.378 174.700 0.141 0.000 1.119 109 T CA -0.663 61.586 62.100 0.248 0.000 1.008 109 T CB 1.054 69.987 68.868 0.108 0.000 1.129 109 T HN 0.283 nan 8.240 nan 0.000 0.480 110 R N 2.081 122.429 120.500 -0.253 0.000 2.193 110 R HA -0.016 4.324 4.340 -0.000 0.000 0.229 110 R C 2.378 178.667 176.300 -0.017 0.000 1.110 110 R CA 1.323 57.314 56.100 -0.182 0.000 0.988 110 R CB -0.381 29.689 30.300 -0.384 0.000 0.871 110 R HN 0.680 nan 8.270 nan 0.000 0.458 111 A N 1.273 124.087 122.820 -0.010 0.000 1.930 111 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 111 A C 2.051 179.664 177.584 0.048 0.000 1.175 111 A CA 1.348 53.401 52.037 0.028 0.000 0.627 111 A CB -0.274 18.741 19.000 0.025 0.000 0.815 111 A HN 0.408 nan 8.150 nan 0.000 0.443 112 E N -0.077 120.159 120.200 0.060 0.000 2.076 112 E HA -0.020 4.330 4.350 -0.000 0.000 0.190 112 E C 2.092 178.733 176.600 0.067 0.000 0.979 112 E CA 0.814 57.248 56.400 0.056 0.000 0.807 112 E CB -0.264 29.478 29.700 0.070 0.000 0.761 112 E HN 0.476 nan 8.360 nan 0.000 0.454 113 A N 2.348 125.238 122.820 0.118 0.000 1.948 113 A HA -0.262 4.058 4.320 -0.000 0.000 0.220 113 A C 2.227 179.876 177.584 0.108 0.000 1.177 113 A CA 1.732 53.854 52.037 0.142 0.000 0.636 113 A CB -0.771 18.351 19.000 0.203 0.000 0.815 113 A HN 0.324 nan 8.150 nan 0.000 0.449 114 R N -0.292 120.266 120.500 0.096 0.000 2.103 114 R HA -0.291 4.049 4.340 -0.000 0.000 0.234 114 R C 2.385 178.743 176.300 0.097 0.000 1.132 114 R CA 2.319 58.480 56.100 0.101 0.000 0.925 114 R CB -0.614 29.742 30.300 0.094 0.000 0.842 114 R HN 0.650 nan 8.270 nan 0.000 0.430 115 Q N 0.445 120.273 119.800 0.046 0.000 2.096 115 Q HA -0.201 4.139 4.340 -0.000 0.000 0.208 115 Q C 2.326 178.294 176.000 -0.054 0.000 0.993 115 Q CA 2.390 58.161 55.803 -0.054 0.000 0.862 115 Q CB -0.226 28.369 28.738 -0.238 0.000 0.915 115 Q HN 0.539 nan 8.270 nan 0.000 0.416 116 L N -0.465 120.742 121.223 -0.028 0.000 1.990 116 L HA -0.244 4.096 4.340 -0.000 0.000 0.213 116 L C 2.407 179.319 176.870 0.069 0.000 1.072 116 L CA 1.317 56.158 54.840 0.002 0.000 0.755 116 L CB -0.774 41.293 42.059 0.014 0.000 0.889 116 L HN 0.186 nan 8.230 nan 0.000 0.432 117 V N 0.129 120.097 119.914 0.090 0.000 2.214 117 V HA -0.331 3.789 4.120 -0.000 0.000 0.245 117 V C 2.697 178.856 176.094 0.107 0.000 1.047 117 V CA 2.240 64.593 62.300 0.088 0.000 0.998 117 V CB -1.123 30.760 31.823 0.100 0.000 0.633 117 V HN 0.666 nan 8.190 nan 0.000 0.446 118 S N 0.496 116.289 115.700 0.155 0.000 2.392 118 S HA -0.309 4.160 4.470 -0.000 0.000 0.232 118 S C 1.577 176.242 174.600 0.109 0.000 1.041 118 S CA 2.155 60.439 58.200 0.141 0.000 1.026 118 S CB -0.901 62.405 63.200 0.175 0.000 0.845 118 S HN 0.753 nan 8.310 nan 0.000 0.465 119 H N 2.281 121.360 119.070 0.014 0.000 2.669 119 H HA 0.371 4.927 4.556 -0.000 0.000 0.297 119 H C 0.768 176.092 175.328 -0.005 0.000 1.071 119 H CA 0.266 56.318 56.048 0.006 0.000 1.182 119 H CB -0.164 29.602 29.762 0.006 0.000 1.343 119 H HN 0.250 nan 8.280 nan 0.000 0.582 120 K N -1.693 118.751 120.400 0.074 0.000 3.495 120 K HA -0.299 4.021 4.320 -0.000 0.000 0.315 120 K C 1.552 178.165 176.600 0.020 0.000 1.301 120 K CA 0.909 57.212 56.287 0.027 0.000 0.985 120 K CB -1.813 30.693 32.500 0.010 0.000 1.244 120 K HN 0.490 nan 8.250 nan 0.000 0.433 121 A N 0.689 123.534 122.820 0.042 0.000 2.070 121 A HA -0.057 4.263 4.320 -0.000 0.000 0.220 121 A C 1.050 178.611 177.584 -0.037 0.000 1.159 121 A CA 0.905 52.941 52.037 -0.002 0.000 0.656 121 A CB -0.122 18.875 19.000 -0.004 0.000 0.800 121 A HN 0.242 nan 8.150 nan 0.000 0.453 122 I N -0.808 119.751 120.570 -0.018 0.000 2.428 122 I HA 0.473 4.643 4.170 -0.000 0.000 0.296 122 I C -0.031 176.063 176.117 -0.037 0.000 0.985 122 I CA -0.236 61.047 61.300 -0.027 0.000 1.260 122 I CB 1.188 39.196 38.000 0.012 0.000 1.389 122 I HN 0.322 nan 8.210 nan 0.000 0.484 123 M N 5.988 125.566 119.600 -0.036 0.000 2.263 123 M HA 0.530 5.010 4.480 -0.000 0.000 0.295 123 M C -1.852 174.434 176.300 -0.024 0.000 1.028 123 M CA -0.504 54.772 55.300 -0.040 0.000 0.921 123 M CB 1.903 34.483 32.600 -0.032 0.000 1.601 123 M HN 0.265 nan 8.290 nan 0.000 0.440 124 V N 4.664 124.543 119.914 -0.058 0.000 2.513 124 V HA 0.363 4.483 4.120 -0.000 0.000 0.299 124 V C 0.442 176.533 176.094 -0.005 0.000 1.035 124 V CA -0.480 61.802 62.300 -0.029 0.000 0.889 124 V CB 1.515 33.277 31.823 -0.102 0.000 0.988 124 V HN 1.084 nan 8.190 nan 0.000 0.440 125 N N 2.810 121.532 118.700 0.036 0.000 2.696 125 N HA -0.238 4.502 4.740 -0.000 0.000 0.249 125 N C 1.017 176.541 175.510 0.025 0.000 1.090 125 N CA 1.941 55.016 53.050 0.041 0.000 0.716 125 N CB -0.914 37.606 38.487 0.055 0.000 1.020 125 N HN 1.547 nan 8.380 nan 0.000 0.548 126 G N -1.961 106.848 108.800 0.015 0.000 2.258 126 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.233 126 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.233 126 G C 0.089 174.986 174.900 -0.005 0.000 1.006 126 G CA 0.336 45.440 45.100 0.007 0.000 0.620 126 G HN 0.511 nan 8.290 nan 0.000 0.511 127 R N 0.179 120.671 120.500 -0.014 0.000 2.562 127 R HA 0.592 4.932 4.340 -0.000 0.000 0.298 127 R C 0.047 176.311 176.300 -0.060 0.000 0.961 127 R CA -0.434 55.649 56.100 -0.029 0.000 0.881 127 R CB 2.668 32.956 30.300 -0.020 0.000 1.159 127 R HN 0.357 nan 8.270 nan 0.000 0.450 128 V N 3.698 123.580 119.914 -0.054 0.000 2.843 128 V HA 0.177 4.297 4.120 -0.000 0.000 0.305 128 V C -0.492 175.539 176.094 -0.105 0.000 1.065 128 V CA 0.268 62.528 62.300 -0.067 0.000 1.116 128 V CB 1.186 32.985 31.823 -0.040 0.000 0.968 128 V HN 0.448 nan 8.190 nan 0.000 0.487 129 V N 6.310 126.143 119.914 -0.135 0.000 2.623 129 V HA 0.401 4.521 4.120 -0.000 0.000 0.304 129 V C 0.039 176.083 176.094 -0.083 0.000 1.054 129 V CA -0.178 62.011 62.300 -0.185 0.000 0.882 129 V CB 1.748 33.283 31.823 -0.479 0.000 1.002 129 V HN 1.062 nan 8.190 nan 0.000 0.424 130 N N 3.215 121.898 118.700 -0.029 0.000 2.203 130 N HA 0.249 4.989 4.740 -0.000 0.000 0.207 130 N C -0.198 175.346 175.510 0.057 0.000 1.130 130 N CA 0.021 53.084 53.050 0.023 0.000 0.861 130 N CB 0.279 38.779 38.487 0.021 0.000 1.005 130 N HN 0.596 nan 8.380 nan 0.000 0.507 131 I N 1.005 121.616 120.570 0.069 0.000 2.291 131 I HA 0.335 4.505 4.170 -0.000 0.000 0.290 131 I C 1.200 177.423 176.117 0.176 0.000 1.050 131 I CA -0.623 60.755 61.300 0.130 0.000 1.245 131 I CB 1.310 39.414 38.000 0.173 0.000 1.405 131 I HN 0.157 nan 8.210 nan 0.000 0.478 132 A N 4.340 127.258 122.820 0.162 0.000 1.873 132 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 132 A C 2.302 180.023 177.584 0.230 0.000 1.193 132 A CA 2.241 54.389 52.037 0.185 0.000 0.629 132 A CB -0.768 18.332 19.000 0.167 0.000 0.826 132 A HN 0.744 nan 8.150 nan 0.000 0.447 133 S N -1.739 114.093 115.700 0.220 0.000 2.571 133 S HA -0.137 4.333 4.470 -0.000 0.000 0.245 133 S C 0.609 175.343 174.600 0.223 0.000 0.976 133 S CA 0.440 58.782 58.200 0.236 0.000 0.954 133 S CB -0.940 62.376 63.200 0.194 0.000 0.756 133 S HN 0.492 nan 8.310 nan 0.000 0.535 134 Y N 3.441 123.804 120.300 0.105 0.000 2.805 134 Y HA -0.001 4.549 4.550 -0.000 0.000 0.331 134 Y C 0.683 176.625 175.900 0.071 0.000 1.241 134 Y CA -0.140 58.006 58.100 0.076 0.000 1.546 134 Y CB 0.230 38.730 38.460 0.066 0.000 1.248 134 Y HN 0.320 nan 8.280 nan 0.000 0.559 135 Q N 5.338 124.925 119.800 -0.356 0.000 2.293 135 Q HA 0.297 4.637 4.340 -0.000 0.000 0.263 135 Q C -1.241 174.588 176.000 -0.283 0.000 1.002 135 Q CA -0.497 55.161 55.803 -0.242 0.000 0.910 135 Q CB 0.624 29.217 28.738 -0.242 0.000 1.185 135 Q HN 0.643 nan 8.270 nan 0.000 0.401 136 V N 5.244 125.097 119.914 -0.101 0.000 2.218 136 V HA 0.102 4.222 4.120 -0.000 0.000 0.261 136 V C 0.270 175.991 176.094 -0.620 0.000 1.142 136 V CA -0.397 61.814 62.300 -0.149 0.000 0.965 136 V CB -0.030 31.819 31.823 0.043 0.000 1.190 136 V HN 0.892 nan 8.190 nan 0.000 0.478 137 S N 6.056 121.484 115.700 -0.453 0.000 2.598 137 S HA 0.302 4.772 4.470 -0.000 0.000 0.256 137 S C -1.969 172.225 174.600 -0.676 0.000 1.350 137 S CA -0.769 57.141 58.200 -0.484 0.000 0.984 137 S CB 0.074 63.137 63.200 -0.227 0.000 0.930 137 S HN 0.543 nan 8.310 nan 0.000 0.577 138 P HA 0.220 nan 4.420 nan 0.000 0.271 138 P C -0.253 177.098 177.300 0.086 0.000 1.233 138 P CA 0.080 63.218 63.100 0.063 0.000 0.789 138 P CB -0.048 31.764 31.700 0.186 0.000 0.951 139 N N -2.574 116.258 118.700 0.220 0.000 2.946 139 N HA -0.167 4.573 4.740 -0.000 0.000 0.228 139 N C -0.435 175.157 175.510 0.137 0.000 0.873 139 N CA 1.681 54.821 53.050 0.149 0.000 1.029 139 N CB -2.197 36.343 38.487 0.088 0.000 1.047 139 N HN 0.539 nan 8.380 nan 0.000 0.612 140 D N 1.050 121.525 120.400 0.126 0.000 2.412 140 D HA 0.158 4.798 4.640 -0.000 0.000 0.257 140 D C 0.436 176.837 176.300 0.169 0.000 1.217 140 D CA 0.184 54.254 54.000 0.117 0.000 0.897 140 D CB 0.524 41.363 40.800 0.065 0.000 1.132 140 D HN 0.268 nan 8.370 nan 0.000 0.493 141 V N 1.143 121.132 119.914 0.124 0.000 2.432 141 V HA 0.490 4.610 4.120 -0.000 0.000 0.275 141 V C 0.491 176.654 176.094 0.115 0.000 1.043 141 V CA -0.837 61.532 62.300 0.115 0.000 0.925 141 V CB 0.988 32.861 31.823 0.082 0.000 0.985 141 V HN 0.274 nan 8.190 nan 0.000 0.466 142 V N 2.487 122.485 119.914 0.139 0.000 2.975 142 V HA 1.077 5.197 4.120 -0.000 0.000 0.318 142 V C 0.150 176.352 176.094 0.180 0.000 1.077 142 V CA 0.458 62.852 62.300 0.157 0.000 1.000 142 V CB 1.350 33.297 31.823 0.206 0.000 1.066 142 V HN 1.738 nan 8.190 nan 0.000 0.452 143 S N 1.668 117.468 115.700 0.167 0.000 2.928 143 S HA 0.632 5.102 4.470 -0.000 0.000 0.297 143 S C -1.245 173.307 174.600 -0.081 0.000 1.251 143 S CA -0.686 57.575 58.200 0.101 0.000 1.189 143 S CB 0.493 63.725 63.200 0.053 0.000 1.392 143 S HN 1.029 nan 8.310 nan 0.000 0.485 144 I N 0.986 121.462 120.570 -0.157 0.000 2.722 144 I HA 0.455 4.625 4.170 -0.000 0.000 0.295 144 I C -0.223 175.827 176.117 -0.111 0.000 1.161 144 I CA -0.865 60.319 61.300 -0.193 0.000 1.032 144 I CB 2.252 40.047 38.000 -0.342 0.000 1.244 144 I HN 0.552 nan 8.210 nan 0.000 0.421 145 R N 2.699 123.149 120.500 -0.083 0.000 2.583 145 R HA -0.084 4.256 4.340 -0.000 0.000 0.274 145 R C 0.888 177.156 176.300 -0.054 0.000 0.998 145 R CA 0.124 56.192 56.100 -0.054 0.000 1.081 145 R CB 0.465 30.741 30.300 -0.040 0.000 0.940 145 R HN 0.581 nan 8.270 nan 0.000 0.413 146 E N 2.324 122.501 120.200 -0.038 0.000 2.333 146 E HA -0.198 4.152 4.350 -0.000 0.000 0.200 146 E C 0.165 176.746 176.600 -0.032 0.000 1.010 146 E CA 1.536 57.916 56.400 -0.033 0.000 0.841 146 E CB 0.202 29.889 29.700 -0.022 0.000 0.757 146 E HN 0.325 nan 8.360 nan 0.000 0.508 147 K N -1.214 119.167 120.400 -0.030 0.000 2.520 147 K HA 0.322 4.642 4.320 -0.000 0.000 0.205 147 K C 0.124 176.705 176.600 -0.030 0.000 1.035 147 K CA 0.516 56.788 56.287 -0.025 0.000 1.188 147 K CB 1.033 33.523 32.500 -0.018 0.000 0.894 147 K HN 0.115 nan 8.250 nan 0.000 0.497 148 A N -0.438 122.356 122.820 -0.044 0.000 2.500 148 A HA 0.079 4.399 4.320 -0.000 0.000 0.210 148 A C 0.930 178.467 177.584 -0.079 0.000 1.342 148 A CA -0.385 51.620 52.037 -0.053 0.000 1.079 148 A CB 0.081 19.050 19.000 -0.051 0.000 1.112 148 A HN 0.097 nan 8.150 nan 0.000 0.470 149 K N 0.506 120.856 120.400 -0.082 0.000 2.001 149 K HA -0.139 4.181 4.320 -0.000 0.000 0.214 149 K C 0.934 177.484 176.600 -0.084 0.000 1.050 149 K CA 1.664 57.889 56.287 -0.103 0.000 0.934 149 K CB -0.107 32.347 32.500 -0.078 0.000 0.718 149 K HN 0.139 nan 8.250 nan 0.000 0.443 150 K N 2.092 122.460 120.400 -0.054 0.000 3.226 150 K HA -0.000 4.320 4.320 -0.000 0.000 0.268 150 K C 1.107 177.685 176.600 -0.036 0.000 1.217 150 K CA 0.063 56.327 56.287 -0.039 0.000 1.242 150 K CB -0.120 32.364 32.500 -0.026 0.000 1.389 150 K HN 0.165 nan 8.250 nan 0.000 0.406 151 Q N -0.621 119.150 119.800 -0.047 0.000 1.856 151 Q HA -0.151 4.189 4.340 -0.000 0.000 0.228 151 Q C 0.827 176.811 176.000 -0.027 0.000 0.987 151 Q CA 2.220 57.999 55.803 -0.039 0.000 0.873 151 Q CB 0.059 28.766 28.738 -0.051 0.000 0.928 151 Q HN 0.347 nan 8.270 nan 0.000 0.425 152 S N -2.360 113.324 115.700 -0.027 0.000 7.068 152 S HA -0.056 4.414 4.470 -0.000 0.000 0.060 152 S C 1.214 175.808 174.600 -0.010 0.000 1.412 152 S CA 0.360 58.551 58.200 -0.016 0.000 1.149 152 S CB -0.909 62.284 63.200 -0.013 0.000 1.418 152 S HN 0.483 nan 8.310 nan 0.000 0.543 153 R N 2.154 122.648 120.500 -0.010 0.000 2.120 153 R HA 0.181 4.521 4.340 -0.000 0.000 0.234 153 R C 2.017 178.322 176.300 0.008 0.000 1.123 153 R CA 1.677 57.777 56.100 0.000 0.000 0.975 153 R CB -1.383 28.917 30.300 -0.001 0.000 0.866 153 R HN 0.366 nan 8.270 nan 0.000 0.446 154 V N 2.156 122.066 119.914 -0.006 0.000 2.223 154 V HA -0.294 3.826 4.120 -0.000 0.000 0.244 154 V C 1.799 177.915 176.094 0.036 0.000 1.045 154 V CA 2.360 64.663 62.300 0.005 0.000 1.000 154 V CB -0.495 31.278 31.823 -0.083 0.000 0.635 154 V HN 0.599 nan 8.190 nan 0.000 0.445 155 K N 1.473 121.877 120.400 0.006 0.000 2.362 155 K HA -0.004 4.316 4.320 -0.000 0.000 0.202 155 K C 1.858 178.473 176.600 0.025 0.000 1.045 155 K CA 1.954 58.255 56.287 0.022 0.000 0.936 155 K CB -0.763 31.737 32.500 -0.001 0.000 0.747 155 K HN 0.539 nan 8.250 nan 0.000 0.467 156 A N 1.226 124.057 122.820 0.019 0.000 1.943 156 A HA 0.321 4.641 4.320 -0.000 0.000 0.213 156 A C 2.455 180.049 177.584 0.016 0.000 1.181 156 A CA 0.728 52.773 52.037 0.014 0.000 0.653 156 A CB -0.586 18.420 19.000 0.010 0.000 0.833 156 A HN 0.368 nan 8.150 nan 0.000 0.451 157 A N 0.849 123.685 122.820 0.027 0.000 1.908 157 A HA -0.106 4.214 4.320 -0.000 0.000 0.218 157 A C 2.014 179.588 177.584 -0.017 0.000 1.181 157 A CA 1.575 53.622 52.037 0.016 0.000 0.627 157 A CB -0.918 18.105 19.000 0.039 0.000 0.818 157 A HN 0.648 nan 8.150 nan 0.000 0.445 158 L N -0.148 121.077 121.223 0.004 0.000 2.450 158 L HA -0.176 4.164 4.340 -0.000 0.000 0.224 158 L C 2.226 179.069 176.870 -0.044 0.000 1.149 158 L CA 1.601 56.419 54.840 -0.036 0.000 0.816 158 L CB -1.152 40.913 42.059 0.010 0.000 0.932 158 L HN 0.687 nan 8.230 nan 0.000 0.449 159 E N 2.350 122.536 120.200 -0.024 0.000 2.031 159 E HA -0.220 4.129 4.350 -0.000 0.000 0.193 159 E C 2.120 178.700 176.600 -0.033 0.000 0.994 159 E CA 1.583 57.969 56.400 -0.023 0.000 0.800 159 E CB -0.569 29.125 29.700 -0.011 0.000 0.752 159 E HN 0.498 nan 8.360 nan 0.000 0.447 160 L N -0.608 120.596 121.223 -0.032 0.000 2.465 160 L HA 0.267 4.607 4.340 -0.000 0.000 0.224 160 L C 2.343 179.178 176.870 -0.058 0.000 1.145 160 L CA 1.578 56.400 54.840 -0.031 0.000 0.834 160 L CB -1.645 40.407 42.059 -0.012 0.000 0.944 160 L HN 0.242 nan 8.230 nan 0.000 0.451 161 A N 0.709 123.474 122.820 -0.092 0.000 2.125 161 A HA -0.192 4.128 4.320 -0.000 0.000 0.219 161 A C 2.313 179.827 177.584 -0.116 0.000 1.156 161 A CA 1.285 53.237 52.037 -0.143 0.000 0.671 161 A CB -0.563 18.323 19.000 -0.190 0.000 0.794 161 A HN 0.593 nan 8.150 nan 0.000 0.459 162 E N -0.242 119.909 120.200 -0.082 0.000 2.204 162 E HA -0.240 4.110 4.350 -0.000 0.000 0.194 162 E C 1.757 178.322 176.600 -0.057 0.000 0.989 162 E CA 1.485 57.844 56.400 -0.068 0.000 0.824 162 E CB 0.022 29.693 29.700 -0.049 0.000 0.756 162 E HN 0.724 nan 8.360 nan 0.000 0.477 163 Q N 0.014 119.785 119.800 -0.047 0.000 2.134 163 Q HA 0.087 4.427 4.340 -0.000 0.000 0.195 163 Q C 0.316 176.296 176.000 -0.035 0.000 0.958 163 Q CA 0.390 56.175 55.803 -0.031 0.000 0.840 163 Q CB 0.041 28.771 28.738 -0.014 0.000 0.918 163 Q HN -0.027 nan 8.270 nan 0.000 0.467 164 R N 2.433 122.904 120.500 -0.048 0.000 2.502 164 R HA 0.011 4.351 4.340 -0.000 0.000 0.292 164 R C -0.012 176.237 176.300 -0.085 0.000 0.998 164 R CA -0.054 56.012 56.100 -0.056 0.000 1.056 164 R CB -0.260 29.983 30.300 -0.095 0.000 0.939 164 R HN 0.146 nan 8.270 nan 0.000 0.411 165 E N 3.200 123.362 120.200 -0.064 0.000 2.558 165 E HA -0.087 4.263 4.350 -0.000 0.000 0.255 165 E C -0.575 175.942 176.600 -0.138 0.000 0.968 165 E CA 0.516 56.869 56.400 -0.078 0.000 0.939 165 E CB 0.283 29.958 29.700 -0.042 0.000 0.921 165 E HN 0.189 nan 8.360 nan 0.000 0.477 166 K N 6.419 126.723 120.400 -0.160 0.000 2.382 166 K HA 0.157 4.477 4.320 -0.000 0.000 0.275 166 K C -1.929 174.487 176.600 -0.307 0.000 1.009 166 K CA -1.348 54.800 56.287 -0.232 0.000 0.970 166 K CB 0.089 32.468 32.500 -0.201 0.000 0.934 166 K HN 0.524 nan 8.250 nan 0.000 0.479 167 P HA 0.017 nan 4.420 nan 0.000 0.276 167 P C -0.338 176.571 177.300 -0.651 0.000 1.230 167 P CA -0.098 62.493 63.100 -0.849 0.000 0.776 167 P CB 1.156 32.094 31.700 -1.270 0.000 0.888 168 T N 0.769 115.029 114.554 -0.490 0.000 3.037 168 T HA 0.026 4.376 4.350 -0.000 0.000 0.252 168 T C 0.973 175.582 174.700 -0.152 0.000 1.073 168 T CA 0.398 62.369 62.100 -0.215 0.000 1.091 168 T CB -0.338 68.510 68.868 -0.033 0.000 0.935 168 T HN 0.637 nan 8.240 nan 0.000 0.488 169 W N 3.082 124.298 121.300 -0.140 0.000 3.345 169 W HA 0.556 5.216 4.660 -0.000 0.000 0.282 169 W C -0.399 175.956 176.519 -0.273 0.000 1.302 169 W CA -1.059 56.178 57.345 -0.180 0.000 1.724 169 W CB -0.722 28.624 29.460 -0.190 0.000 1.104 169 W HN 0.070 nan 8.180 nan 0.000 0.694 170 L N -1.817 119.072 121.223 -0.556 0.000 2.611 170 L HA 0.556 4.895 4.340 -0.000 0.000 0.260 170 L C -0.737 175.917 176.870 -0.359 0.000 0.924 170 L CA -1.745 52.819 54.840 -0.460 0.000 0.901 170 L CB 0.973 42.656 42.059 -0.627 0.000 1.369 170 L HN -0.064 nan 8.230 nan 0.000 0.415 171 E N 1.603 121.678 120.200 -0.209 0.000 2.312 171 E HA 0.785 5.135 4.350 -0.000 0.000 0.259 171 E C -1.057 175.450 176.600 -0.155 0.000 1.122 171 E CA -1.026 55.276 56.400 -0.164 0.000 0.922 171 E CB 2.531 32.175 29.700 -0.093 0.000 1.109 171 E HN 0.615 nan 8.360 nan 0.000 0.442 172 V N 1.616 121.448 119.914 -0.138 0.000 2.854 172 V HA 0.013 4.133 4.120 -0.000 0.000 0.274 172 V C -1.793 174.244 176.094 -0.095 0.000 1.423 172 V CA -0.711 61.514 62.300 -0.126 0.000 0.925 172 V CB 1.711 33.404 31.823 -0.217 0.000 1.116 172 V HN 0.814 nan 8.190 nan 0.000 0.459 173 D N 6.211 126.584 120.400 -0.044 0.000 2.470 173 D HA 0.303 4.943 4.640 -0.000 0.000 0.226 173 D C 1.258 177.556 176.300 -0.003 0.000 1.196 173 D CA 0.438 54.423 54.000 -0.025 0.000 0.979 173 D CB 1.751 42.548 40.800 -0.006 0.000 1.059 173 D HN 0.889 nan 8.370 nan 0.000 0.515 174 A N 3.727 126.530 122.820 -0.029 0.000 2.054 174 A HA -0.189 4.131 4.320 -0.000 0.000 0.223 174 A C 2.007 179.613 177.584 0.038 0.000 1.169 174 A CA 1.858 53.895 52.037 -0.000 0.000 0.655 174 A CB -0.707 18.269 19.000 -0.039 0.000 0.812 174 A HN 0.648 nan 8.150 nan 0.000 0.462 175 G N 0.652 109.463 108.800 0.017 0.000 2.777 175 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.217 175 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.217 175 G C 0.755 175.674 174.900 0.032 0.000 1.295 175 G CA 1.287 46.398 45.100 0.018 0.000 0.800 175 G HN 0.704 nan 8.290 nan 0.000 0.637 176 K N 0.741 121.162 120.400 0.035 0.000 2.526 176 K HA 0.494 4.814 4.320 -0.000 0.000 0.214 176 K C 0.084 176.720 176.600 0.060 0.000 1.088 176 K CA -0.977 55.330 56.287 0.033 0.000 1.058 176 K CB 0.294 32.804 32.500 0.016 0.000 1.653 176 K HN 0.191 nan 8.250 nan 0.000 0.521 177 M N 0.086 119.755 119.600 0.115 0.000 2.983 177 M HA -0.228 4.252 4.480 -0.000 0.000 0.168 177 M C -0.693 175.745 176.300 0.230 0.000 1.270 177 M CA 1.090 56.530 55.300 0.234 0.000 0.758 177 M CB -2.054 30.507 32.600 -0.066 0.000 1.227 177 M HN 0.638 nan 8.290 nan 0.000 0.722 178 E N 0.792 121.112 120.200 0.200 0.000 2.593 178 E HA 0.626 4.976 4.350 -0.000 0.000 0.232 178 E C 0.192 176.841 176.600 0.082 0.000 1.026 178 E CA -0.011 56.461 56.400 0.121 0.000 0.772 178 E CB 0.835 30.571 29.700 0.060 0.000 1.310 178 E HN 0.589 nan 8.360 nan 0.000 0.413 179 G N 1.822 110.691 108.800 0.114 0.000 2.389 179 G HA2 0.575 4.535 3.960 -0.000 0.000 0.317 179 G HA3 0.575 4.535 3.960 -0.000 0.000 0.317 179 G C -0.521 174.412 174.900 0.055 0.000 1.137 179 G CA -0.327 44.786 45.100 0.022 0.000 0.870 179 G HN 0.349 nan 8.290 nan 0.000 0.496 180 T N 0.589 115.155 114.554 0.020 0.000 2.909 180 T HA 0.323 4.673 4.350 -0.000 0.000 0.299 180 T C -1.203 173.551 174.700 0.090 0.000 1.073 180 T CA -0.355 61.790 62.100 0.074 0.000 0.999 180 T CB 1.744 70.639 68.868 0.044 0.000 1.098 180 T HN 0.326 nan 8.240 nan 0.000 0.477 181 F N 3.395 123.374 119.950 0.048 0.000 2.384 181 F HA 0.344 4.871 4.527 -0.000 0.000 0.359 181 F C 1.580 177.429 175.800 0.082 0.000 1.143 181 F CA -0.540 57.511 58.000 0.085 0.000 1.216 181 F CB 0.343 39.410 39.000 0.112 0.000 1.512 181 F HN 0.563 nan 8.300 nan 0.000 0.573 182 K N 3.432 123.837 120.400 0.008 0.000 2.044 182 K HA -0.168 4.152 4.320 -0.000 0.000 0.210 182 K C -0.150 176.529 176.600 0.132 0.000 1.049 182 K CA 1.702 58.016 56.287 0.045 0.000 0.927 182 K CB 0.277 32.759 32.500 -0.030 0.000 0.713 182 K HN 0.735 nan 8.250 nan 0.000 0.443 183 R N -1.587 118.986 120.500 0.123 0.000 2.825 183 R HA 0.248 4.588 4.340 -0.000 0.000 0.274 183 R C -1.508 174.928 176.300 0.226 0.000 1.026 183 R CA -1.091 55.150 56.100 0.235 0.000 0.867 183 R CB 0.187 30.574 30.300 0.146 0.000 1.268 183 R HN -0.277 nan 8.270 nan 0.000 0.491 184 K N 2.455 123.051 120.400 0.327 0.000 2.511 184 K HA 0.045 4.365 4.320 -0.000 0.000 0.277 184 K C -1.942 174.624 176.600 -0.056 0.000 1.025 184 K CA -0.609 55.813 56.287 0.226 0.000 1.112 184 K CB 0.119 32.696 32.500 0.128 0.000 0.859 184 K HN 0.507 nan 8.250 nan 0.000 0.485 185 P HA 0.051 nan 4.420 nan 0.000 0.271 185 P C -0.246 176.789 177.300 -0.441 0.000 1.220 185 P CA -0.029 62.567 63.100 -0.840 0.000 0.768 185 P CB 0.845 31.497 31.700 -1.748 0.000 0.848 186 E N 3.304 123.327 120.200 -0.295 0.000 2.191 186 E HA 0.092 4.442 4.350 -0.000 0.000 0.278 186 E C 1.420 177.919 176.600 -0.169 0.000 0.972 186 E CA -0.697 55.604 56.400 -0.165 0.000 0.804 186 E CB 1.291 30.949 29.700 -0.070 0.000 1.110 186 E HN 0.413 nan 8.360 nan 0.000 0.394 187 R N 2.003 122.424 120.500 -0.133 0.000 2.185 187 R HA -0.151 4.189 4.340 -0.000 0.000 0.247 187 R C 1.311 177.579 176.300 -0.053 0.000 1.159 187 R CA 2.012 58.053 56.100 -0.099 0.000 0.988 187 R CB -0.388 29.869 30.300 -0.071 0.000 0.871 187 R HN 0.209 nan 8.270 nan 0.000 0.458 188 S N 1.086 116.764 115.700 -0.036 0.000 2.462 188 S HA -0.109 4.361 4.470 -0.000 0.000 0.243 188 S C 0.270 174.881 174.600 0.019 0.000 1.003 188 S CA 1.430 59.627 58.200 -0.003 0.000 0.970 188 S CB -0.224 62.978 63.200 0.003 0.000 0.762 188 S HN 0.742 nan 8.310 nan 0.000 0.510 189 D N -0.418 119.993 120.400 0.018 0.000 2.914 189 D HA 0.150 4.790 4.640 -0.000 0.000 0.349 189 D C -0.910 175.454 176.300 0.107 0.000 1.540 189 D CA -0.353 53.703 54.000 0.092 0.000 0.778 189 D CB -0.348 40.554 40.800 0.169 0.000 1.213 189 D HN 0.098 nan 8.370 nan 0.000 0.451 190 L N 1.743 122.964 121.223 -0.003 0.000 2.288 190 L HA 0.214 4.554 4.340 -0.000 0.000 0.283 190 L C 0.426 177.335 176.870 0.064 0.000 1.072 190 L CA -0.311 54.505 54.840 -0.040 0.000 0.862 190 L CB 1.144 43.130 42.059 -0.122 0.000 1.245 190 L HN -0.049 nan 8.230 nan 0.000 0.432 191 S N 3.730 119.507 115.700 0.128 0.000 3.211 191 S HA 0.311 4.781 4.470 -0.000 0.000 0.375 191 S C 0.440 175.111 174.600 0.119 0.000 0.945 191 S CA 0.627 58.890 58.200 0.106 0.000 1.951 191 S CB -0.725 62.511 63.200 0.059 0.000 1.183 191 S HN 0.791 nan 8.310 nan 0.000 0.649 192 A N 2.781 125.674 122.820 0.121 0.000 2.611 192 A HA 0.420 4.740 4.320 -0.000 0.000 0.302 192 A C -0.527 177.108 177.584 0.086 0.000 0.947 192 A CA -0.758 51.360 52.037 0.135 0.000 0.697 192 A CB 0.345 19.438 19.000 0.156 0.000 1.247 192 A HN 0.523 nan 8.150 nan 0.000 0.403 193 D N 1.283 121.727 120.400 0.075 0.000 2.525 193 D HA 0.165 4.805 4.640 -0.000 0.000 0.229 193 D C 0.453 176.776 176.300 0.038 0.000 1.202 193 D CA -0.355 53.674 54.000 0.048 0.000 0.828 193 D CB 0.141 40.965 40.800 0.040 0.000 1.008 193 D HN 0.502 nan 8.370 nan 0.000 0.493 194 I N 1.579 122.176 120.570 0.046 0.000 2.880 194 I HA -0.059 4.111 4.170 -0.000 0.000 0.296 194 I C -0.230 175.898 176.117 0.019 0.000 1.220 194 I CA 0.293 61.612 61.300 0.032 0.000 1.435 194 I CB 0.233 38.260 38.000 0.044 0.000 1.339 194 I HN 0.069 nan 8.210 nan 0.000 0.583 195 N N 8.111 126.818 118.700 0.012 0.000 3.105 195 N HA 0.041 4.781 4.740 -0.000 0.000 0.256 195 N C 1.066 176.586 175.510 0.016 0.000 1.174 195 N CA -0.267 52.796 53.050 0.021 0.000 1.030 195 N CB 0.509 39.009 38.487 0.021 0.000 1.305 195 N HN 0.563 nan 8.380 nan 0.000 0.509 196 E N 0.624 120.819 120.200 -0.008 0.000 2.130 196 E HA -0.277 4.073 4.350 -0.000 0.000 0.196 196 E C 0.622 177.206 176.600 -0.026 0.000 0.998 196 E CA 1.186 57.567 56.400 -0.032 0.000 0.806 196 E CB -0.285 29.363 29.700 -0.086 0.000 0.738 196 E HN 0.451 nan 8.360 nan 0.000 0.459 197 H N 1.405 120.472 119.070 -0.005 0.000 2.319 197 H HA -0.075 4.481 4.556 -0.000 0.000 0.297 197 H C 2.410 177.720 175.328 -0.029 0.000 1.097 197 H CA 1.669 57.712 56.048 -0.008 0.000 1.285 197 H CB -0.236 29.524 29.762 -0.003 0.000 1.368 197 H HN 0.244 nan 8.280 nan 0.000 0.495 198 L N 0.112 121.392 121.223 0.095 0.000 2.127 198 L HA -0.193 4.147 4.340 -0.000 0.000 0.211 198 L C 2.494 179.334 176.870 -0.050 0.000 1.089 198 L CA 0.990 55.835 54.840 0.009 0.000 0.757 198 L CB -0.542 41.505 42.059 -0.021 0.000 0.899 198 L HN 0.195 nan 8.230 nan 0.000 0.434 199 I N 0.034 120.571 120.570 -0.055 0.000 2.130 199 I HA -0.207 3.963 4.170 -0.000 0.000 0.234 199 I C 2.635 178.640 176.117 -0.187 0.000 1.067 199 I CA 1.372 62.596 61.300 -0.126 0.000 1.339 199 I CB -0.712 37.283 38.000 -0.009 0.000 1.073 199 I HN 0.131 nan 8.210 nan 0.000 0.405 200 V N -0.573 119.271 119.914 -0.117 0.000 2.453 200 V HA -0.279 3.841 4.120 -0.000 0.000 0.252 200 V C 2.072 178.105 176.094 -0.102 0.000 1.068 200 V CA 1.909 64.095 62.300 -0.191 0.000 1.070 200 V CB -1.096 30.734 31.823 0.012 0.000 0.664 200 V HN 0.470 nan 8.190 nan 0.000 0.461 201 E N 0.535 120.725 120.200 -0.017 0.000 2.028 201 E HA -0.139 4.211 4.350 -0.000 0.000 0.191 201 E C 2.149 178.745 176.600 -0.006 0.000 0.988 201 E CA 1.346 57.756 56.400 0.016 0.000 0.799 201 E CB -0.353 29.361 29.700 0.024 0.000 0.755 201 E HN 0.551 nan 8.360 nan 0.000 0.447 202 L N 0.635 121.818 121.223 -0.067 0.000 2.089 202 L HA -0.221 4.119 4.340 -0.000 0.000 0.213 202 L C 1.432 178.288 176.870 -0.023 0.000 1.079 202 L CA 1.757 56.554 54.840 -0.070 0.000 0.758 202 L CB -0.628 41.307 42.059 -0.207 0.000 0.891 202 L HN 0.188 nan 8.230 nan 0.000 0.433 203 Y N 0.499 120.732 120.300 -0.113 0.000 2.550 203 Y HA 0.155 4.705 4.550 -0.000 0.000 0.351 203 Y C 0.601 176.500 175.900 -0.002 0.000 1.160 203 Y CA -0.320 57.702 58.100 -0.130 0.000 1.337 203 Y CB -0.303 37.830 38.460 -0.546 0.000 1.196 203 Y HN 0.389 nan 8.280 nan 0.000 0.498 204 S N -1.211 114.591 115.700 0.170 0.000 2.552 204 S HA 0.643 5.113 4.470 -0.000 0.000 0.272 204 S C -1.306 173.355 174.600 0.101 0.000 1.150 204 S CA -1.161 57.127 58.200 0.148 0.000 0.849 204 S CB 2.837 66.123 63.200 0.143 0.000 1.113 204 S HN -0.022 nan 8.310 nan 0.000 0.458 205 K N 0.000 120.450 120.400 0.084 0.000 2.780 205 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 205 K CA 0.000 56.320 56.287 0.056 0.000 0.838 205 K CB 0.000 32.528 32.500 0.046 0.000 1.064 205 K HN 0.000 nan 8.250 nan 0.000 0.543