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 3bx1_1_B DATA FIRST_RESID 1 DATA SEQUENCE AQSVPWGISR VQAPAAHNRG LTGSGVKVAV LDTGISXTHP DLNIRGGASF DATA SEQUENCE VPGEPSTXQD GNGHGTHVAG TIAALNNSIG VLGVAPSAEL YAVKVLGASG DATA SEQUENCE SGSVSSIAQG LEWAGNNGMH VANLSLGSPS PSATLEQAVN SATSRGVLVV DATA SEQUENCE AASGNSGAGX XXXSISYPAR YANAMAVGAT DQNNNRASFS QYGAGLDIVA DATA SEQUENCE PGVNVQSTYP GSTYASLNGT SMATPHVAGA AALVKQKNPS WSNVQIRNHL DATA SEQUENCE KNTATSLGST NLYGSGLVNA EAATR 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 0.000 177.559 177.584 -0.042 0.000 1.274 1 A CA 0.000 52.025 52.037 -0.020 0.000 0.836 1 A CB 0.000 18.991 19.000 -0.016 0.000 0.831 2 Q N 1.137 120.916 119.800 -0.035 0.000 2.256 2 Q HA 0.647 4.989 4.340 0.003 0.000 0.254 2 Q C -0.579 175.391 176.000 -0.050 0.000 0.916 2 Q CA -0.165 55.607 55.803 -0.051 0.000 0.932 2 Q CB 0.921 29.642 28.738 -0.029 0.000 1.207 2 Q HN 0.700 nan 8.270 nan 0.000 0.426 3 S N 2.322 117.976 115.700 -0.078 0.000 2.525 3 S HA 0.423 4.895 4.470 0.003 0.000 0.290 3 S C -0.903 173.677 174.600 -0.035 0.000 1.152 3 S CA -0.699 57.469 58.200 -0.054 0.000 1.072 3 S CB 1.566 64.719 63.200 -0.077 0.000 1.027 3 S HN 0.528 nan 8.310 nan 0.000 0.500 4 V N 5.575 125.487 119.914 -0.003 0.000 2.348 4 V HA 0.296 4.418 4.120 0.003 0.000 0.270 4 V C -2.106 174.001 176.094 0.022 0.000 1.037 4 V CA -1.826 60.479 62.300 0.008 0.000 0.872 4 V CB 0.585 32.423 31.823 0.025 0.000 1.002 4 V HN 0.676 nan 8.190 nan 0.000 0.464 5 P HA -0.001 nan 4.420 nan 0.000 0.269 5 P C 0.988 178.289 177.300 0.002 0.000 1.209 5 P CA -0.291 62.814 63.100 0.009 0.000 0.776 5 P CB 0.432 32.095 31.700 -0.061 0.000 0.876 6 W N 2.059 123.386 121.300 0.046 0.000 2.350 6 W HA -0.099 4.562 4.660 0.002 0.000 0.289 6 W C 1.111 177.657 176.519 0.045 0.000 1.215 6 W CA 1.405 58.771 57.345 0.035 0.000 1.236 6 W CB -1.974 27.500 29.460 0.024 0.000 1.130 6 W HN 0.399 nan 8.180 nan 0.000 0.541 7 G N 1.883 110.071 108.800 -1.020 0.000 2.464 7 G HA2 -0.127 3.834 3.960 0.003 0.000 0.217 7 G HA3 -0.127 3.834 3.960 0.003 0.000 0.217 7 G C 1.505 176.244 174.900 -0.269 0.000 1.138 7 G CA 1.041 45.541 45.100 -1.000 0.000 0.793 7 G HN 0.116 nan 8.290 nan 0.000 0.539 8 I N 1.774 122.281 120.570 -0.105 0.000 2.163 8 I HA -0.135 4.037 4.170 0.003 0.000 0.243 8 I C 2.838 178.937 176.117 -0.030 0.000 1.085 8 I CA 1.187 62.476 61.300 -0.018 0.000 1.347 8 I CB -1.298 36.691 38.000 -0.019 0.000 1.044 8 I HN 0.093 nan 8.210 nan 0.000 0.408 9 S N 0.623 116.314 115.700 -0.016 0.000 2.359 9 S HA -0.222 4.250 4.470 0.003 0.000 0.224 9 S C 2.108 176.715 174.600 0.012 0.000 1.035 9 S CA 1.496 59.703 58.200 0.013 0.000 1.018 9 S CB -0.299 62.941 63.200 0.067 0.000 0.876 9 S HN 0.278 nan 8.310 nan 0.000 0.448 10 R N 1.665 122.179 120.500 0.023 0.000 2.103 10 R HA -0.095 4.247 4.340 0.003 0.000 0.242 10 R C 2.084 178.368 176.300 -0.027 0.000 1.142 10 R CA 1.857 57.978 56.100 0.035 0.000 0.960 10 R CB -0.997 29.358 30.300 0.091 0.000 0.858 10 R HN 0.448 nan 8.270 nan 0.000 0.439 11 V N -1.502 118.373 119.914 -0.064 0.000 3.510 11 V HA 0.052 4.174 4.120 0.003 0.000 0.270 11 V C 0.281 176.352 176.094 -0.038 0.000 1.201 11 V CA 1.005 63.279 62.300 -0.044 0.000 1.166 11 V CB -0.719 31.094 31.823 -0.015 0.000 0.825 11 V HN 0.534 nan 8.190 nan 0.000 0.484 12 Q N -1.002 118.771 119.800 -0.046 0.000 2.502 12 Q HA -0.295 4.047 4.340 0.003 0.000 0.273 12 Q C 1.402 177.326 176.000 -0.126 0.000 1.127 12 Q CA 0.589 56.353 55.803 -0.066 0.000 0.952 12 Q CB -2.030 26.680 28.738 -0.046 0.000 1.333 12 Q HN 0.920 nan 8.270 nan 0.000 0.494 13 A N 0.271 122.993 122.820 -0.164 0.000 1.908 13 A HA -0.110 4.212 4.320 0.003 0.000 0.218 13 A C -0.534 176.618 177.584 -0.720 0.000 1.181 13 A CA 1.823 53.653 52.037 -0.344 0.000 0.627 13 A CB -0.849 18.013 19.000 -0.230 0.000 0.818 13 A HN 0.389 nan 8.150 nan 0.000 0.445 14 P HA -0.071 nan 4.420 nan 0.000 0.218 14 P C 1.624 178.803 177.300 -0.201 0.000 1.149 14 P CA 1.680 64.576 63.100 -0.340 0.000 0.817 14 P CB -0.098 31.551 31.700 -0.086 0.000 0.785 15 A N 0.164 122.894 122.820 -0.151 0.000 1.972 15 A HA -0.105 4.217 4.320 0.003 0.000 0.219 15 A C 2.296 179.832 177.584 -0.080 0.000 1.169 15 A CA 1.987 53.974 52.037 -0.083 0.000 0.635 15 A CB -1.540 17.425 19.000 -0.057 0.000 0.810 15 A HN 0.208 nan 8.150 nan 0.000 0.446 16 A N -0.668 122.070 122.820 -0.137 0.000 1.969 16 A HA -0.125 4.196 4.320 0.003 0.000 0.218 16 A C 1.806 179.402 177.584 0.020 0.000 1.169 16 A CA 1.433 53.430 52.037 -0.068 0.000 0.635 16 A CB -0.943 18.017 19.000 -0.067 0.000 0.810 16 A HN 0.771 nan 8.150 nan 0.000 0.445 17 H N -0.613 118.454 119.070 -0.005 0.000 2.491 17 H HA -0.027 4.530 4.556 0.003 0.000 0.290 17 H C 1.756 177.080 175.328 -0.007 0.000 1.050 17 H CA 1.021 57.065 56.048 -0.007 0.000 1.309 17 H CB -0.113 29.645 29.762 -0.006 0.000 1.392 17 H HN 0.613 nan 8.280 nan 0.000 0.554 18 N N 0.849 119.599 118.700 0.084 0.000 2.409 18 N HA -0.053 4.689 4.740 0.003 0.000 0.179 18 N C 0.786 176.314 175.510 0.030 0.000 1.032 18 N CA 0.236 53.314 53.050 0.047 0.000 0.898 18 N CB 0.200 38.700 38.487 0.022 0.000 0.971 18 N HN 0.363 nan 8.380 nan 0.000 0.441 19 R N 0.436 120.951 120.500 0.026 0.000 2.449 19 R HA 0.224 4.566 4.340 0.003 0.000 0.262 19 R C 0.707 177.017 176.300 0.017 0.000 1.006 19 R CA 0.267 56.375 56.100 0.014 0.000 1.104 19 R CB 0.005 30.306 30.300 0.002 0.000 1.206 19 R HN 0.033 nan 8.270 nan 0.000 0.538 20 G N 1.436 110.256 108.800 0.033 0.000 2.168 20 G HA2 -0.297 3.665 3.960 0.003 0.000 0.257 20 G HA3 -0.297 3.665 3.960 0.003 0.000 0.257 20 G C 0.018 174.934 174.900 0.028 0.000 0.997 20 G CA 0.007 45.123 45.100 0.026 0.000 0.708 20 G HN 0.312 nan 8.290 nan 0.000 0.520 21 L N 0.928 122.184 121.223 0.055 0.000 2.260 21 L HA 0.574 4.916 4.340 0.003 0.000 0.289 21 L C 1.456 178.400 176.870 0.122 0.000 1.057 21 L CA 0.309 55.183 54.840 0.057 0.000 0.811 21 L CB 1.496 43.578 42.059 0.039 0.000 1.184 21 L HN 0.361 nan 8.230 nan 0.000 0.429 22 T N -2.667 111.916 114.554 0.048 0.000 3.009 22 T HA 0.264 4.615 4.350 0.003 0.000 0.267 22 T C 1.078 175.772 174.700 -0.011 0.000 0.942 22 T CA 0.418 62.505 62.100 -0.021 0.000 0.883 22 T CB 0.888 69.705 68.868 -0.085 0.000 1.192 22 T HN 0.743 nan 8.240 nan 0.000 0.524 23 G N 2.113 110.922 108.800 0.016 0.000 2.179 23 G HA2 -0.217 3.744 3.960 0.003 0.000 0.220 23 G HA3 -0.217 3.744 3.960 0.003 0.000 0.220 23 G C 0.249 175.166 174.900 0.029 0.000 0.990 23 G CA 0.157 45.273 45.100 0.026 0.000 0.646 23 G HN 1.525 nan 8.290 nan 0.000 0.517 24 S N -0.033 115.675 115.700 0.014 0.000 2.593 24 S HA 0.425 4.896 4.470 0.003 0.000 0.300 24 S C 1.822 176.446 174.600 0.039 0.000 1.267 24 S CA 1.465 59.677 58.200 0.020 0.000 1.065 24 S CB 1.186 64.389 63.200 0.005 0.000 0.807 24 S HN 2.352 nan 8.310 nan 0.000 0.499 25 G N 1.526 110.365 108.800 0.065 0.000 2.225 25 G HA2 -0.244 3.718 3.960 0.003 0.000 0.254 25 G HA3 -0.244 3.718 3.960 0.003 0.000 0.254 25 G C 0.046 175.051 174.900 0.175 0.000 0.988 25 G CA -0.043 45.114 45.100 0.095 0.000 0.625 25 G HN 1.349 nan 8.290 nan 0.000 0.527 26 V N 1.688 121.706 119.914 0.174 0.000 2.383 26 V HA 0.424 4.545 4.120 0.003 0.000 0.275 26 V C 0.501 176.771 176.094 0.293 0.000 1.036 26 V CA -0.490 61.995 62.300 0.308 0.000 0.889 26 V CB 1.497 33.420 31.823 0.167 0.000 0.985 26 V HN 0.287 nan 8.190 nan 0.000 0.459 27 K N 3.993 124.561 120.400 0.280 0.000 2.262 27 K HA 0.570 4.892 4.320 0.003 0.000 0.282 27 K C -0.999 175.674 176.600 0.122 0.000 1.066 27 K CA -0.368 55.986 56.287 0.112 0.000 0.901 27 K CB 1.595 33.956 32.500 -0.231 0.000 1.089 27 K HN 0.474 nan 8.250 nan 0.000 0.476 28 V N 2.729 122.788 119.914 0.242 0.000 2.378 28 V HA 0.353 4.474 4.120 0.003 0.000 0.288 28 V C -0.166 176.090 176.094 0.269 0.000 1.016 28 V CA -1.047 61.376 62.300 0.204 0.000 0.840 28 V CB 1.401 33.323 31.823 0.164 0.000 0.994 28 V HN 0.854 nan 8.190 nan 0.000 0.431 29 A N 4.808 127.759 122.820 0.219 0.000 2.328 29 A HA 0.696 5.017 4.320 0.003 0.000 0.284 29 A C -0.298 177.393 177.584 0.179 0.000 1.160 29 A CA -0.341 51.849 52.037 0.256 0.000 0.818 29 A CB 0.808 19.969 19.000 0.268 0.000 1.087 29 A HN 0.698 nan 8.150 nan 0.000 0.504 30 V N 4.588 124.594 119.914 0.153 0.000 2.304 30 V HA 0.174 4.296 4.120 0.003 0.000 0.269 30 V C -0.527 175.623 176.094 0.092 0.000 1.036 30 V CA -0.212 62.151 62.300 0.106 0.000 0.840 30 V CB 0.600 32.468 31.823 0.075 0.000 1.036 30 V HN 0.695 nan 8.190 nan 0.000 0.466 31 L N 5.925 127.209 121.223 0.102 0.000 2.312 31 L HA 0.522 4.864 4.340 0.003 0.000 0.287 31 L C 0.316 177.241 176.870 0.091 0.000 1.091 31 L CA 1.001 55.895 54.840 0.091 0.000 0.846 31 L CB 0.002 42.121 42.059 0.099 0.000 1.219 31 L HN 0.694 nan 8.230 nan 0.000 0.439 32 D N -0.228 120.217 120.400 0.075 0.000 3.948 32 D HA 0.102 4.744 4.640 0.003 0.000 0.338 32 D C 0.463 176.792 176.300 0.048 0.000 1.541 32 D CA 0.355 54.409 54.000 0.090 0.000 0.973 32 D CB 1.364 42.257 40.800 0.155 0.000 1.449 32 D HN 0.299 nan 8.370 nan 0.000 0.624 33 T N -0.647 113.939 114.554 0.053 0.000 3.252 33 T HA 0.494 4.846 4.350 0.003 0.000 0.250 33 T C 0.973 175.667 174.700 -0.010 0.000 1.123 33 T CA 0.839 62.946 62.100 0.012 0.000 1.006 33 T CB -0.216 68.660 68.868 0.014 0.000 0.992 33 T HN 0.833 nan 8.240 nan 0.000 0.547 34 G N 0.920 109.713 108.800 -0.011 0.000 2.592 34 G HA2 0.071 4.033 3.960 0.003 0.000 0.684 34 G HA3 0.071 4.033 3.960 0.003 0.000 0.684 34 G C -1.126 173.755 174.900 -0.033 0.000 1.291 34 G CA -0.705 44.372 45.100 -0.038 0.000 0.891 34 G HN 0.596 nan 8.290 nan 0.000 0.544 35 I N 0.582 121.123 120.570 -0.049 0.000 2.512 35 I HA 0.448 4.619 4.170 0.003 0.000 0.287 35 I C 0.549 176.633 176.117 -0.054 0.000 1.069 35 I CA -0.749 60.522 61.300 -0.049 0.000 1.056 35 I CB 2.027 40.002 38.000 -0.042 0.000 1.229 35 I HN 0.543 nan 8.210 nan 0.000 0.429 39 H N 4.533 123.567 119.070 -0.060 0.000 2.894 39 H HA 0.457 5.015 4.556 0.003 0.000 0.367 39 H C -2.262 173.045 175.328 -0.034 0.000 1.144 39 H CA -1.871 54.140 56.048 -0.062 0.000 1.180 39 H CB 2.886 32.601 29.762 -0.078 0.000 1.758 39 H HN 0.477 nan 8.280 nan 0.000 0.541 40 P HA -0.058 nan 4.420 nan 0.000 0.228 40 P C 0.518 177.904 177.300 0.142 0.000 1.151 40 P CA 0.965 64.049 63.100 -0.027 0.000 0.770 40 P CB 0.460 32.108 31.700 -0.088 0.000 0.786 41 D N -0.832 119.821 120.400 0.421 0.000 2.424 41 D HA 0.221 4.863 4.640 0.003 0.000 0.220 41 D C -0.077 176.312 176.300 0.148 0.000 1.150 41 D CA -0.008 54.164 54.000 0.287 0.000 0.831 41 D CB -0.158 40.862 40.800 0.365 0.000 0.981 41 D HN 0.092 nan 8.370 nan 0.000 0.500 42 L N 0.211 121.512 121.223 0.129 0.000 2.388 42 L HA 0.450 4.792 4.340 0.003 0.000 0.264 42 L C -0.416 176.465 176.870 0.018 0.000 0.998 42 L CA -1.114 53.747 54.840 0.036 0.000 0.817 42 L CB 2.034 44.098 42.059 0.008 0.000 1.338 42 L HN -0.246 nan 8.230 nan 0.000 0.414 43 N N 2.756 121.447 118.700 -0.015 0.000 2.479 43 N HA 0.487 5.229 4.740 0.003 0.000 0.261 43 N C -1.238 174.230 175.510 -0.069 0.000 0.979 43 N CA -0.330 52.699 53.050 -0.034 0.000 0.930 43 N CB 0.984 39.451 38.487 -0.033 0.000 1.172 43 N HN 0.463 nan 8.380 nan 0.000 0.499 44 I N 3.983 124.504 120.570 -0.082 0.000 2.312 44 I HA 0.313 4.484 4.170 0.003 0.000 0.290 44 I C 1.440 177.442 176.117 -0.191 0.000 1.008 44 I CA -0.773 60.448 61.300 -0.133 0.000 1.226 44 I CB 1.282 39.222 38.000 -0.100 0.000 1.371 44 I HN 0.240 nan 8.210 nan 0.000 0.468 45 R N 4.212 124.500 120.500 -0.354 0.000 2.193 45 R HA 0.281 4.623 4.340 0.003 0.000 0.213 45 R C 0.815 176.916 176.300 -0.332 0.000 1.055 45 R CA 0.271 56.131 56.100 -0.400 0.000 0.995 45 R CB -0.231 29.701 30.300 -0.614 0.000 0.893 45 R HN 0.943 nan 8.270 nan 0.000 0.459 46 G N -1.942 106.656 108.800 -0.337 0.000 2.404 46 G HA2 0.371 4.332 3.960 0.003 0.000 0.253 46 G HA3 0.371 4.332 3.960 0.003 0.000 0.253 46 G C -0.666 174.274 174.900 0.067 0.000 1.253 46 G CA -0.020 45.061 45.100 -0.031 0.000 0.917 46 G HN 0.466 nan 8.290 nan 0.000 0.480 47 G N -1.740 107.208 108.800 0.246 0.000 2.325 47 G HA2 0.665 4.627 3.960 0.003 0.000 0.285 47 G HA3 0.665 4.627 3.960 0.003 0.000 0.285 47 G C -0.563 174.115 174.900 -0.371 0.000 1.303 47 G CA 1.149 46.172 45.100 -0.130 0.000 0.970 47 G HN 2.709 nan 8.290 nan 0.000 0.490 48 A N -1.410 121.010 122.820 -0.667 0.000 2.599 48 A HA 0.948 5.270 4.320 0.003 0.000 0.294 48 A C -0.409 176.719 177.584 -0.759 0.000 1.055 48 A CA 0.774 52.365 52.037 -0.744 0.000 0.683 48 A CB 1.194 19.515 19.000 -1.131 0.000 1.278 48 A HN 2.237 nan 8.150 nan 0.000 0.412 49 S N -0.380 114.868 115.700 -0.753 0.000 2.549 49 S HA 0.807 5.279 4.470 0.003 0.000 0.297 49 S C -0.982 173.059 174.600 -0.933 0.000 1.115 49 S CA -0.296 57.536 58.200 -0.614 0.000 1.059 49 S CB 0.306 63.311 63.200 -0.326 0.000 1.046 49 S HN 0.749 nan 8.310 nan 0.000 0.506 50 F N 2.603 122.497 119.950 -0.094 0.000 2.815 50 F HA 0.357 4.886 4.527 0.004 0.000 0.335 50 F C -0.334 175.444 175.800 -0.038 0.000 1.179 50 F CA -0.379 57.588 58.000 -0.055 0.000 1.204 50 F CB 0.844 39.817 39.000 -0.045 0.000 1.050 50 F HN 0.241 nan 8.300 nan 0.000 0.510 51 V N 2.471 122.404 119.914 0.032 0.000 2.347 51 V HA 0.370 4.492 4.120 0.003 0.000 0.280 51 V C -2.137 173.958 176.094 0.001 0.000 1.021 51 V CA -2.146 60.168 62.300 0.024 0.000 0.847 51 V CB 1.291 33.113 31.823 -0.001 0.000 0.990 51 V HN -0.057 nan 8.190 nan 0.000 0.444 52 P HA 0.233 nan 4.420 nan 0.000 0.265 52 P C 1.078 178.374 177.300 -0.006 0.000 1.193 52 P CA 1.226 64.329 63.100 0.007 0.000 0.765 52 P CB 0.752 32.461 31.700 0.015 0.000 0.823 53 G N 2.417 111.210 108.800 -0.013 0.000 2.267 53 G HA2 -0.280 3.681 3.960 0.003 0.000 0.257 53 G HA3 -0.280 3.681 3.960 0.003 0.000 0.257 53 G C 0.040 174.924 174.900 -0.027 0.000 0.998 53 G CA -0.078 45.011 45.100 -0.017 0.000 0.620 53 G HN 0.610 nan 8.290 nan 0.000 0.529 54 E N 0.845 121.025 120.200 -0.034 0.000 2.916 54 E HA 0.283 4.635 4.350 0.003 0.000 0.217 54 E C -1.750 174.809 176.600 -0.069 0.000 1.100 54 E CA -1.517 54.855 56.400 -0.045 0.000 0.891 54 E CB 1.722 31.398 29.700 -0.040 0.000 1.311 54 E HN 0.311 nan 8.360 nan 0.000 0.421 55 P HA -0.093 nan 4.420 nan 0.000 0.227 55 P C 0.637 177.868 177.300 -0.115 0.000 1.161 55 P CA 0.582 63.625 63.100 -0.096 0.000 0.788 55 P CB 0.325 31.982 31.700 -0.071 0.000 0.822 56 S N -0.204 115.439 115.700 -0.095 0.000 2.681 56 S HA 0.397 4.868 4.470 0.003 0.000 0.270 56 S C 0.587 175.117 174.600 -0.117 0.000 1.209 56 S CA -0.257 57.883 58.200 -0.099 0.000 0.988 56 S CB 0.152 63.307 63.200 -0.074 0.000 1.006 56 S HN 0.225 nan 8.310 nan 0.000 0.558 60 D N -0.066 120.290 120.400 -0.072 0.000 2.373 60 D HA 0.463 5.105 4.640 0.003 0.000 0.227 60 D C 0.789 177.036 176.300 -0.088 0.000 1.091 60 D CA 0.050 54.004 54.000 -0.077 0.000 0.840 60 D CB 1.143 41.889 40.800 -0.090 0.000 1.060 60 D HN 0.663 nan 8.370 nan 0.000 0.502 61 G N 3.567 112.326 108.800 -0.068 0.000 2.880 61 G HA2 -0.165 3.797 3.960 0.003 0.000 0.209 61 G HA3 -0.165 3.797 3.960 0.003 0.000 0.209 61 G C 1.151 176.014 174.900 -0.061 0.000 1.157 61 G CA -0.109 44.954 45.100 -0.061 0.000 0.779 61 G HN 0.500 nan 8.290 nan 0.000 0.539 62 N N 0.026 118.687 118.700 -0.065 0.000 2.591 62 N HA 0.141 4.883 4.740 0.003 0.000 0.200 62 N C 1.767 177.224 175.510 -0.089 0.000 1.040 62 N CA 1.708 54.734 53.050 -0.039 0.000 0.911 62 N CB 0.475 38.958 38.487 -0.007 0.000 1.259 62 N HN 0.309 nan 8.380 nan 0.000 0.438 63 G N 0.211 108.910 108.800 -0.167 0.000 2.352 63 G HA2 -0.237 3.724 3.960 0.003 0.000 0.204 63 G HA3 -0.237 3.724 3.960 0.003 0.000 0.204 63 G C 0.948 175.816 174.900 -0.054 0.000 1.004 63 G CA 0.465 45.313 45.100 -0.421 0.000 0.648 63 G HN 0.544 nan 8.290 nan 0.000 0.491 64 H N 1.399 120.463 119.070 -0.009 0.000 2.293 64 H HA -0.063 4.494 4.556 0.003 0.000 0.300 64 H C 2.728 178.095 175.328 0.065 0.000 1.082 64 H CA 2.749 58.831 56.048 0.057 0.000 1.308 64 H CB -0.620 29.159 29.762 0.029 0.000 1.375 64 H HN 0.430 nan 8.280 nan 0.000 0.495 65 G N -0.625 108.283 108.800 0.180 0.000 2.432 65 G HA2 -0.226 3.736 3.960 0.003 0.000 0.219 65 G HA3 -0.226 3.736 3.960 0.003 0.000 0.219 65 G C 1.758 176.669 174.900 0.018 0.000 1.135 65 G CA 1.195 46.353 45.100 0.098 0.000 0.767 65 G HN 0.430 nan 8.290 nan 0.000 0.550 66 T N -0.344 114.201 114.554 -0.016 0.000 2.821 66 T HA -0.101 4.250 4.350 0.003 0.000 0.267 66 T C 2.013 176.691 174.700 -0.037 0.000 1.046 66 T CA 1.166 63.231 62.100 -0.058 0.000 1.139 66 T CB -0.340 68.457 68.868 -0.119 0.000 0.871 66 T HN 0.404 nan 8.240 nan 0.000 0.454 67 H N 0.754 119.790 119.070 -0.058 0.000 2.326 67 H HA -0.001 4.557 4.556 0.003 0.000 0.301 67 H C 2.265 177.541 175.328 -0.086 0.000 1.081 67 H CA 1.315 57.347 56.048 -0.026 0.000 1.334 67 H CB -0.322 29.469 29.762 0.048 0.000 1.385 67 H HN 0.144 nan 8.280 nan 0.000 0.504 68 V N 1.441 121.365 119.914 0.018 0.000 2.332 68 V HA -0.274 3.848 4.120 0.003 0.000 0.248 68 V C 3.036 179.089 176.094 -0.069 0.000 1.055 68 V CA 1.579 63.857 62.300 -0.036 0.000 1.038 68 V CB -1.182 30.620 31.823 -0.035 0.000 0.651 68 V HN 0.568 nan 8.190 nan 0.000 0.450 69 A N 0.350 123.135 122.820 -0.059 0.000 1.933 69 A HA -0.102 4.220 4.320 0.003 0.000 0.218 69 A C 2.360 179.883 177.584 -0.102 0.000 1.175 69 A CA 1.943 53.944 52.037 -0.061 0.000 0.628 69 A CB -0.993 17.978 19.000 -0.049 0.000 0.814 69 A HN 0.551 nan 8.150 nan 0.000 0.444 70 G N -1.759 106.945 108.800 -0.159 0.000 2.464 70 G HA2 0.002 3.963 3.960 0.003 0.000 0.217 70 G HA3 0.002 3.963 3.960 0.003 0.000 0.217 70 G C 1.458 176.241 174.900 -0.194 0.000 1.138 70 G CA 1.364 46.356 45.100 -0.180 0.000 0.793 70 G HN 0.420 nan 8.290 nan 0.000 0.539 71 T N 1.381 115.788 114.554 -0.246 0.000 2.821 71 T HA -0.013 4.339 4.350 0.003 0.000 0.267 71 T C 2.350 176.904 174.700 -0.243 0.000 1.046 71 T CA 0.749 62.665 62.100 -0.306 0.000 1.139 71 T CB -0.077 68.559 68.868 -0.386 0.000 0.871 71 T HN 0.255 nan 8.240 nan 0.000 0.454 72 I N 0.719 121.198 120.570 -0.152 0.000 2.193 72 I HA -0.001 4.171 4.170 0.003 0.000 0.240 72 I C 2.004 178.088 176.117 -0.054 0.000 1.084 72 I CA 1.147 62.399 61.300 -0.079 0.000 1.365 72 I CB -0.063 37.921 38.000 -0.026 0.000 1.064 72 I HN 0.157 nan 8.210 nan 0.000 0.410 73 A N 0.246 123.029 122.820 -0.061 0.000 2.568 73 A HA 0.668 4.990 4.320 0.003 0.000 0.287 73 A C 0.472 178.024 177.584 -0.054 0.000 0.967 73 A CA -0.272 51.738 52.037 -0.045 0.000 1.004 73 A CB -0.282 18.704 19.000 -0.024 0.000 1.233 73 A HN 0.165 nan 8.150 nan 0.000 0.513 74 A N 0.487 123.267 122.820 -0.067 0.000 2.540 74 A HA 0.475 4.796 4.320 0.003 0.000 0.239 74 A C 0.378 177.942 177.584 -0.034 0.000 1.061 74 A CA 0.201 52.210 52.037 -0.047 0.000 0.758 74 A CB -0.177 18.795 19.000 -0.045 0.000 0.991 74 A HN 0.611 nan 8.150 nan 0.000 0.502 75 L N 2.048 123.265 121.223 -0.010 0.000 2.439 75 L HA 0.086 4.428 4.340 0.003 0.000 0.269 75 L C 1.063 177.919 176.870 -0.025 0.000 1.179 75 L CA 0.004 54.833 54.840 -0.018 0.000 0.828 75 L CB 0.348 42.409 42.059 0.004 0.000 1.106 75 L HN 0.867 nan 8.230 nan 0.000 0.467 76 N N 2.012 120.683 118.700 -0.048 0.000 2.469 76 N HA 0.174 4.915 4.740 0.003 0.000 0.239 76 N C -0.773 174.721 175.510 -0.027 0.000 1.053 76 N CA -0.367 52.652 53.050 -0.051 0.000 0.937 76 N CB 0.246 38.673 38.487 -0.100 0.000 1.163 76 N HN 0.745 nan 8.380 nan 0.000 0.509 77 N N 0.082 118.775 118.700 -0.013 0.000 3.632 77 N HA 0.063 4.804 4.740 0.003 0.000 0.361 77 N C -0.313 175.197 175.510 -0.000 0.000 1.476 77 N CA -0.425 52.623 53.050 -0.004 0.000 0.783 77 N CB -0.040 38.450 38.487 0.005 0.000 2.639 77 N HN 0.112 nan 8.380 nan 0.000 0.512 78 S N -0.918 114.785 115.700 0.005 0.000 2.535 78 S HA 0.405 4.876 4.470 0.003 0.000 0.214 78 S C 0.851 175.454 174.600 0.004 0.000 0.980 78 S CA 0.040 58.243 58.200 0.004 0.000 0.907 78 S CB -0.829 62.375 63.200 0.008 0.000 0.790 78 S HN 0.633 nan 8.310 nan 0.000 0.510 79 I N -3.904 116.673 120.570 0.012 0.000 3.174 79 I HA 0.850 5.021 4.170 0.003 0.000 0.313 79 I C 0.778 176.887 176.117 -0.014 0.000 1.155 79 I CA -0.731 60.579 61.300 0.016 0.000 0.977 79 I CB 1.109 39.151 38.000 0.071 0.000 1.248 79 I HN 0.221 nan 8.210 nan 0.000 0.453 80 G N 1.729 110.464 108.800 -0.109 0.000 2.561 80 G HA2 -0.146 3.816 3.960 0.003 0.000 0.289 80 G HA3 -0.146 3.816 3.960 0.003 0.000 0.289 80 G C 0.100 174.808 174.900 -0.321 0.000 1.169 80 G CA 1.355 46.245 45.100 -0.351 0.000 0.980 80 G HN 1.839 nan 8.290 nan 0.000 0.550 81 V N -2.943 116.883 119.914 -0.147 0.000 3.528 81 V HA 0.955 5.077 4.120 0.003 0.000 0.301 81 V C -0.339 175.728 176.094 -0.046 0.000 1.332 81 V CA 0.010 62.245 62.300 -0.109 0.000 1.004 81 V CB 1.443 33.208 31.823 -0.096 0.000 1.222 81 V HN 2.110 nan 8.190 nan 0.000 0.478 82 L N 0.664 121.863 121.223 -0.041 0.000 2.505 82 L HA 0.892 5.233 4.340 0.003 0.000 0.266 82 L C 0.066 176.920 176.870 -0.027 0.000 0.954 82 L CA 0.439 55.266 54.840 -0.021 0.000 0.852 82 L CB 1.334 43.400 42.059 0.013 0.000 1.282 82 L HN 1.157 nan 8.230 nan 0.000 0.403 83 G N 2.638 111.416 108.800 -0.036 0.000 2.569 83 G HA2 0.407 4.368 3.960 0.003 0.000 0.249 83 G HA3 0.407 4.368 3.960 0.003 0.000 0.249 83 G C 0.750 175.671 174.900 0.036 0.000 1.216 83 G CA -0.097 44.977 45.100 -0.043 0.000 0.845 83 G HN 0.604 nan 8.290 nan 0.000 0.568 84 V N 1.291 121.213 119.914 0.013 0.000 2.343 84 V HA 0.007 4.129 4.120 0.003 0.000 0.247 84 V C 1.995 178.222 176.094 0.222 0.000 1.051 84 V CA 2.242 64.602 62.300 0.100 0.000 1.036 84 V CB -0.446 31.392 31.823 0.024 0.000 0.654 84 V HN 0.850 nan 8.190 nan 0.000 0.451 85 A N -0.238 122.634 122.820 0.087 0.000 2.802 85 A HA 0.600 4.922 4.320 0.003 0.000 0.344 85 A C -1.780 175.784 177.584 -0.034 0.000 1.215 85 A CA -1.085 50.981 52.037 0.049 0.000 0.821 85 A CB 0.531 19.561 19.000 0.051 0.000 1.099 85 A HN 0.301 nan 8.150 nan 0.000 0.479 86 P HA -0.055 nan 4.420 nan 0.000 0.225 86 P C 0.870 178.122 177.300 -0.081 0.000 1.148 86 P CA 1.264 64.290 63.100 -0.123 0.000 0.779 86 P CB 0.397 31.970 31.700 -0.212 0.000 0.780 87 S N -1.449 114.211 115.700 -0.068 0.000 2.601 87 S HA 0.436 4.907 4.470 0.003 0.000 0.244 87 S C 0.735 175.336 174.600 0.001 0.000 1.001 87 S CA -0.463 57.716 58.200 -0.035 0.000 0.984 87 S CB -0.137 63.041 63.200 -0.038 0.000 0.842 87 S HN 0.124 nan 8.310 nan 0.000 0.474 88 A N 1.753 124.581 122.820 0.013 0.000 2.406 88 A HA 0.353 4.674 4.320 0.003 0.000 0.243 88 A C 0.140 177.760 177.584 0.060 0.000 1.082 88 A CA -0.167 51.902 52.037 0.054 0.000 0.786 88 A CB 0.235 19.271 19.000 0.061 0.000 1.029 88 A HN 0.443 nan 8.150 nan 0.000 0.495 89 E N 0.695 120.966 120.200 0.117 0.000 2.115 89 E HA 0.374 4.726 4.350 0.003 0.000 0.282 89 E C -1.083 175.616 176.600 0.165 0.000 0.987 89 E CA -0.115 56.359 56.400 0.124 0.000 0.797 89 E CB 1.166 31.012 29.700 0.244 0.000 1.086 89 E HN 0.504 nan 8.360 nan 0.000 0.397 90 L N 4.620 125.806 121.223 -0.062 0.000 2.296 90 L HA 0.400 4.742 4.340 0.003 0.000 0.286 90 L C -1.327 175.420 176.870 -0.206 0.000 1.023 90 L CA -0.772 54.061 54.840 -0.012 0.000 0.812 90 L CB 0.555 42.588 42.059 -0.044 0.000 1.223 90 L HN 0.591 nan 8.230 nan 0.000 0.421 91 Y N 2.450 122.800 120.300 0.085 0.000 2.341 91 Y HA 0.464 5.016 4.550 0.003 0.000 0.338 91 Y C 0.430 176.340 175.900 0.017 0.000 0.965 91 Y CA -0.744 57.416 58.100 0.101 0.000 1.108 91 Y CB 1.977 40.596 38.460 0.265 0.000 1.180 91 Y HN 0.579 nan 8.280 nan 0.000 0.458 92 A N 3.620 126.462 122.820 0.038 0.000 2.415 92 A HA 0.570 4.891 4.320 0.003 0.000 0.309 92 A C -0.868 176.631 177.584 -0.142 0.000 1.356 92 A CA -0.478 51.534 52.037 -0.041 0.000 0.998 92 A CB -0.511 18.447 19.000 -0.070 0.000 1.145 92 A HN 0.534 nan 8.150 nan 0.000 0.545 93 V N 4.207 124.058 119.914 -0.106 0.000 2.277 93 V HA 0.193 4.314 4.120 0.003 0.000 0.269 93 V C 0.475 176.535 176.094 -0.057 0.000 1.036 93 V CA -0.581 61.616 62.300 -0.171 0.000 0.821 93 V CB 0.741 32.512 31.823 -0.086 0.000 1.052 93 V HN 0.853 nan 8.190 nan 0.000 0.462 94 K N 3.609 123.947 120.400 -0.103 0.000 2.338 94 K HA 0.282 4.604 4.320 0.003 0.000 0.290 94 K C 0.682 177.303 176.600 0.036 0.000 1.069 94 K CA -0.037 56.222 56.287 -0.046 0.000 0.941 94 K CB 1.015 33.459 32.500 -0.093 0.000 1.023 94 K HN 0.637 nan 8.250 nan 0.000 0.477 95 V N 2.846 122.796 119.914 0.061 0.000 3.502 95 V HA 0.303 4.424 4.120 0.003 0.000 0.288 95 V C -0.151 175.971 176.094 0.047 0.000 1.461 95 V CA -0.323 62.030 62.300 0.089 0.000 1.029 95 V CB -0.122 31.756 31.823 0.092 0.000 0.843 95 V HN 0.469 nan 8.190 nan 0.000 0.438 96 L N 1.388 122.624 121.223 0.021 0.000 2.354 96 L HA 0.893 5.235 4.340 0.003 0.000 0.269 96 L C 0.828 177.691 176.870 -0.011 0.000 1.005 96 L CA -0.412 54.428 54.840 -0.001 0.000 0.819 96 L CB 1.597 43.641 42.059 -0.025 0.000 1.311 96 L HN 0.193 nan 8.230 nan 0.000 0.423 97 G N 0.212 109.003 108.800 -0.015 0.000 2.616 97 G HA2 0.371 4.332 3.960 0.003 0.000 0.268 97 G HA3 0.371 4.332 3.960 0.003 0.000 0.268 97 G C 0.959 175.844 174.900 -0.026 0.000 1.213 97 G CA 0.161 45.249 45.100 -0.019 0.000 0.926 97 G HN 0.847 nan 8.290 nan 0.000 0.523 98 A N -0.019 122.786 122.820 -0.026 0.000 1.986 98 A HA -0.128 4.194 4.320 0.003 0.000 0.220 98 A C 2.680 180.250 177.584 -0.023 0.000 1.171 98 A CA 2.749 54.771 52.037 -0.026 0.000 0.640 98 A CB -0.833 18.152 19.000 -0.025 0.000 0.811 98 A HN 1.409 nan 8.150 nan 0.000 0.451 99 S N -1.445 114.242 115.700 -0.022 0.000 2.440 99 S HA 0.195 4.667 4.470 0.003 0.000 0.238 99 S C 1.608 176.186 174.600 -0.036 0.000 1.010 99 S CA 1.540 59.726 58.200 -0.023 0.000 0.972 99 S CB -0.705 62.484 63.200 -0.019 0.000 0.774 99 S HN 2.098 nan 8.310 nan 0.000 0.501 100 G N 0.287 109.058 108.800 -0.050 0.000 2.141 100 G HA2 -0.188 3.773 3.960 0.003 0.000 0.231 100 G HA3 -0.188 3.773 3.960 0.003 0.000 0.231 100 G C 0.044 174.895 174.900 -0.082 0.000 0.984 100 G CA 0.204 45.250 45.100 -0.090 0.000 0.660 100 G HN 1.578 nan 8.290 nan 0.000 0.525 101 S N -1.036 114.636 115.700 -0.047 0.000 2.568 101 S HA 0.931 5.403 4.470 0.003 0.000 0.293 101 S C -0.058 174.532 174.600 -0.016 0.000 1.089 101 S CA -0.051 58.130 58.200 -0.032 0.000 0.945 101 S CB 2.787 65.974 63.200 -0.023 0.000 1.077 101 S HN 1.784 nan 8.310 nan 0.000 0.485 102 G N 0.548 109.345 108.800 -0.005 0.000 2.659 102 G HA2 0.607 4.568 3.960 0.003 0.000 0.296 102 G HA3 0.607 4.568 3.960 0.003 0.000 0.296 102 G C -0.569 174.339 174.900 0.013 0.000 1.369 102 G CA -0.628 44.477 45.100 0.009 0.000 0.937 102 G HN 1.134 nan 8.290 nan 0.000 0.485 103 S N -0.123 115.587 115.700 0.017 0.000 2.632 103 S HA 0.354 4.825 4.470 0.003 0.000 0.267 103 S C 1.555 176.165 174.600 0.017 0.000 1.276 103 S CA -0.199 58.010 58.200 0.015 0.000 0.998 103 S CB 1.455 64.663 63.200 0.014 0.000 0.953 103 S HN 0.648 nan 8.310 nan 0.000 0.547 104 V N 1.467 121.390 119.914 0.014 0.000 2.278 104 V HA -0.209 3.913 4.120 0.003 0.000 0.251 104 V C 2.996 179.093 176.094 0.004 0.000 1.062 104 V CA 2.493 64.801 62.300 0.013 0.000 1.038 104 V CB -1.588 30.239 31.823 0.008 0.000 0.646 104 V HN 1.065 nan 8.190 nan 0.000 0.447 105 S N -0.375 115.325 115.700 0.001 0.000 2.356 105 S HA -0.237 4.235 4.470 0.003 0.000 0.223 105 S C 2.196 176.789 174.600 -0.013 0.000 1.032 105 S CA 2.130 60.325 58.200 -0.008 0.000 1.005 105 S CB -0.438 62.764 63.200 0.003 0.000 0.867 105 S HN 0.582 nan 8.310 nan 0.000 0.449 106 S N 1.289 117.001 115.700 0.020 0.000 2.365 106 S HA -0.059 4.413 4.470 0.003 0.000 0.225 106 S C 1.743 176.351 174.600 0.013 0.000 1.039 106 S CA 1.793 60.025 58.200 0.052 0.000 1.033 106 S CB -0.535 62.710 63.200 0.076 0.000 0.887 106 S HN 0.589 nan 8.310 nan 0.000 0.447 107 I N 1.405 121.981 120.570 0.010 0.000 2.286 107 I HA -0.123 4.049 4.170 0.003 0.000 0.245 107 I C 2.600 178.700 176.117 -0.028 0.000 1.104 107 I CA 0.917 62.224 61.300 0.012 0.000 1.397 107 I CB -0.478 37.544 38.000 0.037 0.000 1.072 107 I HN 0.234 nan 8.210 nan 0.000 0.417 108 A N 0.183 122.977 122.820 -0.043 0.000 1.917 108 A HA -0.303 4.018 4.320 0.003 0.000 0.219 108 A C 2.283 179.777 177.584 -0.150 0.000 1.182 108 A CA 1.913 53.908 52.037 -0.069 0.000 0.633 108 A CB -0.684 18.282 19.000 -0.057 0.000 0.819 108 A HN 0.482 nan 8.150 nan 0.000 0.448 109 Q N -1.162 118.478 119.800 -0.268 0.000 2.230 109 Q HA -0.028 4.314 4.340 0.003 0.000 0.202 109 Q C 2.151 177.623 176.000 -0.881 0.000 0.963 109 Q CA 0.828 56.281 55.803 -0.584 0.000 0.866 109 Q CB -0.299 27.979 28.738 -0.767 0.000 0.931 109 Q HN 0.708 nan 8.270 nan 0.000 0.452 110 G N 0.546 109.037 108.800 -0.514 0.000 2.402 110 G HA2 -0.211 3.751 3.960 0.003 0.000 0.216 110 G HA3 -0.211 3.751 3.960 0.003 0.000 0.216 110 G C 1.324 176.244 174.900 0.034 0.000 1.162 110 G CA 0.374 45.385 45.100 -0.148 0.000 0.777 110 G HN 0.184 nan 8.290 nan 0.000 0.539 111 L N 0.415 121.633 121.223 -0.008 0.000 2.093 111 L HA -0.029 4.313 4.340 0.003 0.000 0.208 111 L C 2.977 179.865 176.870 0.030 0.000 1.085 111 L CA 1.038 55.901 54.840 0.039 0.000 0.755 111 L CB -0.211 41.858 42.059 0.016 0.000 0.904 111 L HN 0.179 nan 8.230 nan 0.000 0.435 112 E N -0.787 119.394 120.200 -0.032 0.000 2.031 112 E HA -0.286 4.065 4.350 0.003 0.000 0.193 112 E C 1.853 178.474 176.600 0.034 0.000 0.994 112 E CA 1.503 57.886 56.400 -0.028 0.000 0.800 112 E CB -0.639 29.019 29.700 -0.070 0.000 0.752 112 E HN 0.552 nan 8.360 nan 0.000 0.447 113 W N 2.099 123.327 121.300 -0.120 0.000 2.290 113 W HA -0.333 4.329 4.660 0.002 0.000 0.323 113 W C 2.623 179.135 176.519 -0.011 0.000 1.260 113 W CA 3.045 60.392 57.345 0.003 0.000 1.266 113 W CB -0.390 29.178 29.460 0.179 0.000 1.149 113 W HN 0.131 nan 8.180 nan 0.000 0.482 114 A N 0.650 123.679 122.820 0.349 0.000 1.903 114 A HA -0.191 4.131 4.320 0.003 0.000 0.219 114 A C 2.205 179.730 177.584 -0.099 0.000 1.191 114 A CA 2.585 54.701 52.037 0.131 0.000 0.638 114 A CB -1.825 17.279 19.000 0.173 0.000 0.823 114 A HN 0.501 nan 8.150 nan 0.000 0.451 115 G N -0.253 108.512 108.800 -0.059 0.000 2.459 115 G HA2 -0.317 3.645 3.960 0.003 0.000 0.217 115 G HA3 -0.317 3.645 3.960 0.003 0.000 0.217 115 G C 1.371 176.176 174.900 -0.158 0.000 1.183 115 G CA 1.170 46.217 45.100 -0.089 0.000 0.776 115 G HN 0.736 nan 8.290 nan 0.000 0.552 116 N N 0.597 119.179 118.700 -0.196 0.000 2.453 116 N HA -0.020 4.721 4.740 0.003 0.000 0.183 116 N C 1.163 176.447 175.510 -0.377 0.000 1.041 116 N CA 0.378 53.282 53.050 -0.242 0.000 0.900 116 N CB 0.057 38.416 38.487 -0.213 0.000 0.961 116 N HN 0.248 nan 8.380 nan 0.000 0.443 117 N N 0.161 118.521 118.700 -0.567 0.000 2.238 117 N HA 0.072 4.814 4.740 0.003 0.000 0.222 117 N C 0.408 175.597 175.510 -0.534 0.000 1.133 117 N CA 0.132 52.760 53.050 -0.704 0.000 0.854 117 N CB 1.049 38.713 38.487 -1.373 0.000 1.041 117 N HN 0.172 nan 8.380 nan 0.000 0.510 118 G N 1.854 110.428 108.800 -0.376 0.000 2.283 118 G HA2 -0.275 3.687 3.960 0.003 0.000 0.280 118 G HA3 -0.275 3.687 3.960 0.003 0.000 0.280 118 G C 0.365 175.001 174.900 -0.441 0.000 1.029 118 G CA 0.087 44.994 45.100 -0.321 0.000 0.840 118 G HN 0.162 nan 8.290 nan 0.000 0.505 119 M N -0.440 118.923 119.600 -0.395 0.000 2.248 119 M HA 0.165 4.647 4.480 0.003 0.000 0.345 119 M C 1.431 177.600 176.300 -0.219 0.000 1.243 119 M CA 0.627 55.732 55.300 -0.325 0.000 1.090 119 M CB -0.176 32.341 32.600 -0.140 0.000 1.683 119 M HN 0.393 nan 8.290 nan 0.000 0.450 120 H N 0.609 119.671 119.070 -0.013 0.000 2.465 120 H HA 0.245 4.802 4.556 0.003 0.000 0.289 120 H C -0.102 175.251 175.328 0.041 0.000 1.022 120 H CA 0.131 56.189 56.048 0.017 0.000 1.340 120 H CB 0.673 30.451 29.762 0.027 0.000 1.437 120 H HN 0.382 nan 8.280 nan 0.000 0.539 121 V N 0.357 120.366 119.914 0.159 0.000 2.808 121 V HA 0.651 4.773 4.120 0.003 0.000 0.308 121 V C -0.884 175.281 176.094 0.118 0.000 1.099 121 V CA -1.049 61.331 62.300 0.135 0.000 0.920 121 V CB 1.933 33.839 31.823 0.138 0.000 1.014 121 V HN 0.241 nan 8.190 nan 0.000 0.425 122 A N 2.989 125.877 122.820 0.112 0.000 2.343 122 A HA 0.747 5.068 4.320 0.003 0.000 0.308 122 A C -0.618 177.033 177.584 0.111 0.000 1.092 122 A CA -0.611 51.496 52.037 0.118 0.000 0.751 122 A CB 0.862 19.931 19.000 0.115 0.000 1.203 122 A HN 0.914 nan 8.150 nan 0.000 0.452 123 N N 1.892 120.659 118.700 0.111 0.000 2.426 123 N HA 0.508 5.249 4.740 0.003 0.000 0.257 123 N C -1.336 174.239 175.510 0.109 0.000 1.002 123 N CA -0.388 52.724 53.050 0.104 0.000 0.942 123 N CB 0.523 39.066 38.487 0.093 0.000 1.112 123 N HN 0.393 nan 8.380 nan 0.000 0.499 124 L N 3.159 124.448 121.223 0.109 0.000 2.371 124 L HA 0.309 4.651 4.340 0.003 0.000 0.262 124 L C 0.035 176.978 176.870 0.121 0.000 1.054 124 L CA -0.059 54.847 54.840 0.112 0.000 0.924 124 L CB 0.880 43.002 42.059 0.106 0.000 1.295 124 L HN 0.536 nan 8.230 nan 0.000 0.441 125 S N 4.358 120.149 115.700 0.153 0.000 3.965 125 S HA 0.592 5.064 4.470 0.003 0.000 0.195 125 S C -0.268 174.446 174.600 0.190 0.000 1.449 125 S CA -0.382 57.937 58.200 0.198 0.000 0.965 125 S CB -0.670 62.683 63.200 0.254 0.000 1.459 125 S HN 0.422 nan 8.310 nan 0.000 0.476 126 L N -1.824 119.464 121.223 0.109 0.000 2.622 126 L HA 1.072 5.414 4.340 0.003 0.000 0.258 126 L C -0.324 176.579 176.870 0.055 0.000 0.996 126 L CA -0.673 54.199 54.840 0.052 0.000 0.858 126 L CB 1.045 43.125 42.059 0.035 0.000 1.449 126 L HN 0.221 nan 8.230 nan 0.000 0.411 127 G N -0.440 108.383 108.800 0.038 0.000 2.341 127 G HA2 0.717 4.678 3.960 0.003 0.000 0.299 127 G HA3 0.717 4.678 3.960 0.003 0.000 0.299 127 G C -1.509 173.418 174.900 0.044 0.000 1.274 127 G CA 0.078 45.207 45.100 0.049 0.000 0.853 127 G HN 1.896 nan 8.290 nan 0.000 0.493 128 S N -1.388 114.350 115.700 0.063 0.000 2.611 128 S HA 0.670 5.142 4.470 0.003 0.000 0.270 128 S C -2.821 171.844 174.600 0.108 0.000 1.131 128 S CA -0.194 58.043 58.200 0.062 0.000 0.826 128 S CB 1.630 64.861 63.200 0.051 0.000 1.095 128 S HN 0.349 nan 8.310 nan 0.000 0.461 129 P HA 0.199 nan 4.420 nan 0.000 0.233 129 P C -0.063 177.374 177.300 0.228 0.000 1.167 129 P CA 0.464 63.639 63.100 0.126 0.000 0.770 129 P CB -0.030 31.706 31.700 0.059 0.000 0.837 130 S N 1.000 116.776 115.700 0.127 0.000 2.508 130 S HA 0.474 4.945 4.470 0.003 0.000 0.284 130 S C -2.414 172.029 174.600 -0.262 0.000 1.192 130 S CA -1.270 56.921 58.200 -0.015 0.000 1.070 130 S CB 0.601 63.785 63.200 -0.026 0.000 1.004 130 S HN -0.010 nan 8.310 nan 0.000 0.493 131 P HA 0.382 nan 4.420 nan 0.000 0.276 131 P C -0.880 176.243 177.300 -0.296 0.000 1.252 131 P CA -0.582 61.931 63.100 -0.979 0.000 0.802 131 P CB 0.696 31.832 31.700 -0.940 0.000 1.035 132 S N -0.202 115.449 115.700 -0.082 0.000 2.614 132 S HA 0.565 5.037 4.470 0.003 0.000 0.275 132 S C 0.767 175.375 174.600 0.013 0.000 1.161 132 S CA -0.203 57.988 58.200 -0.014 0.000 0.969 132 S CB 1.043 64.246 63.200 0.006 0.000 1.059 132 S HN 0.382 nan 8.310 nan 0.000 0.482 133 A N 3.713 126.514 122.820 -0.032 0.000 1.933 133 A HA 0.031 4.353 4.320 0.003 0.000 0.218 133 A C 1.963 179.496 177.584 -0.085 0.000 1.175 133 A CA 2.297 54.293 52.037 -0.068 0.000 0.628 133 A CB -1.470 17.499 19.000 -0.052 0.000 0.814 133 A HN 0.920 nan 8.150 nan 0.000 0.444 134 T N -0.134 114.390 114.554 -0.050 0.000 2.867 134 T HA -0.086 4.265 4.350 0.003 0.000 0.268 134 T C 1.736 176.409 174.700 -0.046 0.000 1.057 134 T CA 1.354 63.426 62.100 -0.046 0.000 1.136 134 T CB -0.221 68.630 68.868 -0.027 0.000 0.874 134 T HN 0.272 nan 8.240 nan 0.000 0.466 135 L N 1.215 122.426 121.223 -0.020 0.000 2.095 135 L HA 0.165 4.506 4.340 0.003 0.000 0.204 135 L C 2.440 179.259 176.870 -0.086 0.000 1.080 135 L CA 1.650 56.504 54.840 0.024 0.000 0.759 135 L CB -0.739 41.408 42.059 0.146 0.000 0.914 135 L HN 0.204 nan 8.230 nan 0.000 0.439 136 E N -0.794 119.208 120.200 -0.329 0.000 2.049 136 E HA -0.344 4.008 4.350 0.003 0.000 0.198 136 E C 2.138 178.527 176.600 -0.352 0.000 1.007 136 E CA 1.799 57.737 56.400 -0.770 0.000 0.809 136 E CB -0.075 29.082 29.700 -0.905 0.000 0.749 136 E HN 0.542 nan 8.360 nan 0.000 0.450 137 Q N -0.014 119.656 119.800 -0.216 0.000 2.062 137 Q HA -0.234 4.108 4.340 0.003 0.000 0.209 137 Q C 2.018 177.961 176.000 -0.096 0.000 0.996 137 Q CA 2.501 58.228 55.803 -0.127 0.000 0.859 137 Q CB -0.383 28.302 28.738 -0.088 0.000 0.920 137 Q HN 0.429 nan 8.270 nan 0.000 0.415 138 A N -0.694 122.078 122.820 -0.079 0.000 1.969 138 A HA -0.109 4.213 4.320 0.003 0.000 0.218 138 A C 2.235 179.802 177.584 -0.029 0.000 1.169 138 A CA 1.318 53.327 52.037 -0.047 0.000 0.635 138 A CB -0.480 18.499 19.000 -0.035 0.000 0.810 138 A HN 0.251 nan 8.150 nan 0.000 0.445 139 V N 0.830 120.724 119.914 -0.033 0.000 2.427 139 V HA -0.214 3.907 4.120 0.003 0.000 0.248 139 V C 2.233 178.320 176.094 -0.012 0.000 1.051 139 V CA 2.002 64.304 62.300 0.004 0.000 1.048 139 V CB -0.882 30.965 31.823 0.041 0.000 0.666 139 V HN 0.532 nan 8.190 nan 0.000 0.456 140 N N -0.026 118.643 118.700 -0.053 0.000 2.188 140 N HA -0.127 4.615 4.740 0.003 0.000 0.184 140 N C 2.161 177.656 175.510 -0.025 0.000 1.018 140 N CA 1.742 54.767 53.050 -0.042 0.000 0.858 140 N CB -0.341 38.105 38.487 -0.068 0.000 0.989 140 N HN 0.476 nan 8.380 nan 0.000 0.426 141 S N 0.181 115.863 115.700 -0.030 0.000 2.387 141 S HA 0.078 4.550 4.470 0.003 0.000 0.226 141 S C 1.928 176.519 174.600 -0.015 0.000 1.026 141 S CA 1.011 59.196 58.200 -0.024 0.000 0.972 141 S CB -0.135 63.046 63.200 -0.031 0.000 0.814 141 S HN 0.322 nan 8.310 nan 0.000 0.477 142 A N 0.613 123.429 122.820 -0.007 0.000 1.968 142 A HA 0.030 4.352 4.320 0.003 0.000 0.217 142 A C 2.304 179.896 177.584 0.013 0.000 1.169 142 A CA 1.946 53.985 52.037 0.003 0.000 0.638 142 A CB -1.332 17.679 19.000 0.019 0.000 0.812 142 A HN 0.591 nan 8.150 nan 0.000 0.446 143 T N 0.470 115.034 114.554 0.018 0.000 2.701 143 T HA -0.149 4.202 4.350 0.003 0.000 0.263 143 T C 2.404 177.115 174.700 0.018 0.000 1.040 143 T CA 1.991 64.107 62.100 0.026 0.000 1.147 143 T CB -0.505 68.380 68.868 0.028 0.000 0.865 143 T HN 0.795 nan 8.240 nan 0.000 0.426 144 S N 2.238 117.942 115.700 0.006 0.000 2.387 144 S HA -0.171 4.300 4.470 0.003 0.000 0.230 144 S C 1.777 176.378 174.600 0.001 0.000 1.035 144 S CA 0.967 59.168 58.200 0.002 0.000 1.014 144 S CB -0.498 62.698 63.200 -0.007 0.000 0.836 144 S HN 0.468 nan 8.310 nan 0.000 0.466 145 R N 1.110 121.609 120.500 -0.003 0.000 2.423 145 R HA 0.309 4.650 4.340 0.003 0.000 0.248 145 R C 1.371 177.673 176.300 0.003 0.000 1.019 145 R CA 0.374 56.469 56.100 -0.008 0.000 1.119 145 R CB -0.356 29.929 30.300 -0.025 0.000 1.176 145 R HN 0.661 nan 8.270 nan 0.000 0.526 146 G N 0.155 108.969 108.800 0.022 0.000 2.175 146 G HA2 -0.242 3.719 3.960 0.003 0.000 0.244 146 G HA3 -0.242 3.719 3.960 0.003 0.000 0.244 146 G C 0.128 175.069 174.900 0.069 0.000 0.982 146 G CA -0.219 44.910 45.100 0.048 0.000 0.641 146 G HN 0.156 nan 8.290 nan 0.000 0.527 147 V N 1.988 121.932 119.914 0.050 0.000 2.461 147 V HA 0.568 4.690 4.120 0.003 0.000 0.275 147 V C 0.596 176.735 176.094 0.076 0.000 1.047 147 V CA -0.788 61.549 62.300 0.063 0.000 0.955 147 V CB 1.560 33.410 31.823 0.045 0.000 0.988 147 V HN 0.382 nan 8.190 nan 0.000 0.471 148 L N 7.823 129.103 121.223 0.096 0.000 2.278 148 L HA 0.420 4.762 4.340 0.003 0.000 0.287 148 L C -0.101 176.826 176.870 0.095 0.000 1.072 148 L CA 0.143 55.039 54.840 0.094 0.000 0.819 148 L CB 1.062 43.184 42.059 0.105 0.000 1.176 148 L HN 0.432 nan 8.230 nan 0.000 0.435 149 V N 6.616 126.584 119.914 0.090 0.000 2.406 149 V HA 0.410 4.532 4.120 0.003 0.000 0.272 149 V C 0.042 176.194 176.094 0.096 0.000 1.043 149 V CA -0.584 61.773 62.300 0.095 0.000 0.915 149 V CB 1.424 33.305 31.823 0.097 0.000 0.988 149 V HN 0.539 nan 8.190 nan 0.000 0.466 150 V N 4.119 124.091 119.914 0.098 0.000 2.459 150 V HA 0.913 5.035 4.120 0.003 0.000 0.295 150 V C 0.229 176.380 176.094 0.095 0.000 1.029 150 V CA -0.416 61.940 62.300 0.094 0.000 0.874 150 V CB 1.524 33.404 31.823 0.094 0.000 0.985 150 V HN 1.004 nan 8.190 nan 0.000 0.438 151 A N 3.238 126.111 122.820 0.088 0.000 2.475 151 A HA 0.936 5.258 4.320 0.003 0.000 0.301 151 A C -0.151 177.480 177.584 0.079 0.000 1.059 151 A CA -0.364 51.724 52.037 0.086 0.000 0.710 151 A CB 1.634 20.682 19.000 0.080 0.000 1.288 151 A HN 1.428 nan 8.150 nan 0.000 0.408 152 A N 0.825 123.698 122.820 0.087 0.000 2.440 152 A HA 0.484 4.805 4.320 0.003 0.000 0.251 152 A C 1.414 179.035 177.584 0.062 0.000 1.089 152 A CA 0.380 52.473 52.037 0.093 0.000 0.779 152 A CB -0.034 19.035 19.000 0.115 0.000 1.022 152 A HN 2.029 nan 8.150 nan 0.000 0.492 153 S N 2.089 117.828 115.700 0.065 0.000 2.453 153 S HA 0.388 4.859 4.470 0.003 0.000 0.231 153 S C 1.019 175.634 174.600 0.025 0.000 1.005 153 S CA 0.799 59.015 58.200 0.027 0.000 0.949 153 S CB -0.702 62.524 63.200 0.043 0.000 0.774 153 S HN 2.671 nan 8.310 nan 0.000 0.510 154 G N 0.567 109.413 108.800 0.076 0.000 2.459 154 G HA2 -0.003 3.959 3.960 0.003 0.000 0.685 154 G HA3 -0.003 3.959 3.960 0.003 0.000 0.685 154 G C -0.667 174.320 174.900 0.145 0.000 1.303 154 G CA -0.356 44.791 45.100 0.077 0.000 0.907 154 G HN 0.163 nan 8.290 nan 0.000 0.632 155 N N -0.162 118.616 118.700 0.130 0.000 2.200 155 N HA 0.136 4.877 4.740 0.003 0.000 0.224 155 N C 2.044 177.652 175.510 0.163 0.000 1.179 155 N CA 0.720 53.887 53.050 0.196 0.000 0.877 155 N CB 1.031 39.548 38.487 0.049 0.000 1.072 155 N HN 0.833 nan 8.380 nan 0.000 0.519 156 S N -0.314 115.448 115.700 0.103 0.000 2.481 156 S HA 0.063 4.534 4.470 0.003 0.000 0.231 156 S C 1.643 176.296 174.600 0.088 0.000 0.996 156 S CA 0.999 59.241 58.200 0.070 0.000 0.942 156 S CB -0.197 63.017 63.200 0.024 0.000 0.768 156 S HN 0.363 nan 8.310 nan 0.000 0.520 157 G N 0.795 109.669 108.800 0.124 0.000 2.184 157 G HA2 -0.170 3.792 3.960 0.003 0.000 0.264 157 G HA3 -0.170 3.792 3.960 0.003 0.000 0.264 157 G C 0.322 175.259 174.900 0.061 0.000 0.975 157 G CA 0.252 45.428 45.100 0.127 0.000 0.642 157 G HN 1.326 nan 8.290 nan 0.000 0.536 158 A N 0.028 122.816 122.820 -0.055 0.000 2.313 158 A HA 0.777 5.099 4.320 0.003 0.000 0.261 158 A C 1.231 178.458 177.584 -0.594 0.000 1.090 158 A CA 0.877 52.796 52.037 -0.197 0.000 0.807 158 A CB 0.406 19.319 19.000 -0.145 0.000 1.055 158 A HN 1.684 nan 8.150 nan 0.000 0.492 165 I N 0.170 120.606 120.570 -0.223 0.000 2.707 165 I HA 0.849 5.020 4.170 0.003 0.000 0.309 165 I C 0.371 176.311 176.117 -0.296 0.000 1.001 165 I CA -0.610 60.563 61.300 -0.211 0.000 1.129 165 I CB 1.817 39.717 38.000 -0.168 0.000 1.308 165 I HN 0.883 nan 8.210 nan 0.000 0.466 166 S N 2.933 118.501 115.700 -0.219 0.000 2.624 166 S HA 0.408 4.880 4.470 0.003 0.000 0.263 166 S C -0.689 173.671 174.600 -0.400 0.000 1.287 166 S CA -0.195 57.871 58.200 -0.223 0.000 0.990 166 S CB 0.375 63.536 63.200 -0.064 0.000 0.950 166 S HN 0.513 nan 8.310 nan 0.000 0.561 167 Y N 1.270 121.476 120.300 -0.157 0.000 2.352 167 Y HA 0.410 4.961 4.550 0.001 0.000 0.326 167 Y C -1.223 174.614 175.900 -0.104 0.000 1.166 167 Y CA -2.095 55.851 58.100 -0.257 0.000 1.182 167 Y CB 1.406 39.673 38.460 -0.322 0.000 1.216 167 Y HN 0.556 nan 8.280 nan 0.000 0.474 168 P HA -0.004 nan 4.420 nan 0.000 0.249 168 P C 0.738 178.022 177.300 -0.027 0.000 1.229 168 P CA 0.836 63.994 63.100 0.096 0.000 0.788 168 P CB 0.139 32.014 31.700 0.293 0.000 1.072 169 A N 1.019 123.789 122.820 -0.084 0.000 1.972 169 A HA -0.178 4.144 4.320 0.003 0.000 0.219 169 A C 2.455 179.954 177.584 -0.142 0.000 1.169 169 A CA 1.396 53.393 52.037 -0.066 0.000 0.635 169 A CB -1.157 17.811 19.000 -0.054 0.000 0.810 169 A HN 0.101 nan 8.150 nan 0.000 0.446 170 R N -1.717 118.555 120.500 -0.380 0.000 2.189 170 R HA -0.058 4.284 4.340 0.003 0.000 0.223 170 R C -0.269 175.921 176.300 -0.184 0.000 1.092 170 R CA 0.224 56.063 56.100 -0.436 0.000 0.989 170 R CB -0.340 29.381 30.300 -0.966 0.000 0.876 170 R HN 0.456 nan 8.270 nan 0.000 0.457 171 Y N 0.026 120.359 120.300 0.054 0.000 2.702 171 Y HA -0.010 4.541 4.550 0.000 0.000 0.336 171 Y C 1.492 177.423 175.900 0.052 0.000 1.235 171 Y CA -0.255 57.905 58.100 0.100 0.000 1.492 171 Y CB 0.227 38.761 38.460 0.124 0.000 1.308 171 Y HN 0.088 nan 8.280 nan 0.000 0.589 172 A N 2.681 125.641 122.820 0.233 0.000 1.978 172 A HA -0.244 4.078 4.320 0.003 0.000 0.220 172 A C 1.482 179.131 177.584 0.108 0.000 1.170 172 A CA 2.112 54.225 52.037 0.128 0.000 0.636 172 A CB -0.585 18.471 19.000 0.095 0.000 0.810 172 A HN 0.940 nan 8.150 nan 0.000 0.448 173 N N -0.944 117.829 118.700 0.123 0.000 2.184 173 N HA 0.366 5.108 4.740 0.003 0.000 0.206 173 N C 0.143 175.717 175.510 0.107 0.000 1.151 173 N CA 0.182 53.287 53.050 0.092 0.000 0.878 173 N CB 0.380 38.905 38.487 0.063 0.000 1.014 173 N HN 0.398 nan 8.380 nan 0.000 0.512 174 A N 1.385 124.292 122.820 0.146 0.000 2.550 174 A HA -0.075 4.247 4.320 0.003 0.000 0.263 174 A C 0.349 177.987 177.584 0.090 0.000 1.065 174 A CA 0.431 52.543 52.037 0.124 0.000 0.786 174 A CB -0.272 18.814 19.000 0.144 0.000 0.985 174 A HN 0.330 nan 8.150 nan 0.000 0.518 175 M N 3.826 123.475 119.600 0.082 0.000 2.143 175 M HA 0.389 4.871 4.480 0.003 0.000 0.348 175 M C 0.369 176.707 176.300 0.064 0.000 1.375 175 M CA -0.047 55.295 55.300 0.070 0.000 1.124 175 M CB 0.422 33.067 32.600 0.075 0.000 1.669 175 M HN 0.761 nan 8.290 nan 0.000 0.469 176 A N 5.783 128.632 122.820 0.048 0.000 2.276 176 A HA 0.597 4.918 4.320 0.003 0.000 0.300 176 A C -0.807 176.808 177.584 0.053 0.000 1.235 176 A CA -0.584 51.475 52.037 0.036 0.000 0.867 176 A CB 0.370 19.372 19.000 0.003 0.000 1.137 176 A HN 0.659 nan 8.150 nan 0.000 0.527 177 V N 2.961 122.915 119.914 0.066 0.000 2.448 177 V HA 0.676 4.798 4.120 0.003 0.000 0.295 177 V C 0.893 177.043 176.094 0.094 0.000 1.025 177 V CA -0.074 62.275 62.300 0.081 0.000 0.859 177 V CB 1.428 33.307 31.823 0.093 0.000 0.988 177 V HN 1.105 nan 8.190 nan 0.000 0.431 178 G N 2.577 111.435 108.800 0.097 0.000 2.613 178 G HA2 0.768 4.729 3.960 0.003 0.000 0.303 178 G HA3 0.768 4.729 3.960 0.003 0.000 0.303 178 G C -0.641 174.328 174.900 0.115 0.000 1.312 178 G CA -0.330 44.836 45.100 0.111 0.000 1.036 178 G HN 1.088 nan 8.290 nan 0.000 0.513 179 A N -0.134 122.750 122.820 0.107 0.000 2.342 179 A HA 0.801 5.123 4.320 0.003 0.000 0.323 179 A C 0.279 177.892 177.584 0.049 0.000 1.125 179 A CA -0.312 51.788 52.037 0.106 0.000 0.785 179 A CB 1.096 20.230 19.000 0.224 0.000 1.221 179 A HN 1.183 nan 8.150 nan 0.000 0.463 180 T N -0.310 114.294 114.554 0.084 0.000 2.950 180 T HA 0.692 5.043 4.350 0.003 0.000 0.288 180 T C -0.357 174.447 174.700 0.173 0.000 1.035 180 T CA -0.529 61.629 62.100 0.097 0.000 1.028 180 T CB 1.457 70.375 68.868 0.084 0.000 1.109 180 T HN 0.702 nan 8.240 nan 0.000 0.514 181 D N 0.352 120.824 120.400 0.120 0.000 2.564 181 D HA 0.248 4.890 4.640 0.003 0.000 0.273 181 D C 0.923 177.212 176.300 -0.017 0.000 1.192 181 D CA -0.820 53.239 54.000 0.098 0.000 1.080 181 D CB 0.294 41.086 40.800 -0.013 0.000 1.160 181 D HN 0.430 nan 8.370 nan 0.000 0.607 182 Q N -1.153 118.423 119.800 -0.373 0.000 2.437 182 Q HA 0.077 4.419 4.340 0.003 0.000 0.210 182 Q C 0.456 176.289 176.000 -0.279 0.000 0.972 182 Q CA 1.022 56.420 55.803 -0.674 0.000 0.903 182 Q CB -0.398 27.806 28.738 -0.890 0.000 0.967 182 Q HN 0.457 nan 8.270 nan 0.000 0.486 183 N N 0.024 118.628 118.700 -0.159 0.000 2.214 183 N HA 0.083 4.825 4.740 0.003 0.000 0.214 183 N C -0.676 174.795 175.510 -0.066 0.000 1.132 183 N CA -0.162 52.830 53.050 -0.097 0.000 0.856 183 N CB 0.605 39.040 38.487 -0.087 0.000 1.020 183 N HN 0.035 nan 8.380 nan 0.000 0.509 184 N N 0.447 119.123 118.700 -0.041 0.000 2.776 184 N HA -0.158 4.583 4.740 0.003 0.000 0.250 184 N C -1.371 174.084 175.510 -0.092 0.000 1.112 184 N CA 0.687 53.700 53.050 -0.061 0.000 0.733 184 N CB -1.425 37.000 38.487 -0.103 0.000 1.097 184 N HN 0.354 nan 8.380 nan 0.000 0.558 185 N N 0.577 119.267 118.700 -0.018 0.000 2.466 185 N HA 0.195 4.937 4.740 0.003 0.000 0.294 185 N C 0.407 175.987 175.510 0.118 0.000 1.129 185 N CA -0.500 52.587 53.050 0.062 0.000 0.931 185 N CB 1.061 39.560 38.487 0.019 0.000 1.193 185 N HN 0.177 nan 8.380 nan 0.000 0.500 186 R N 0.787 121.424 120.500 0.228 0.000 2.538 186 R HA 0.124 4.466 4.340 0.003 0.000 0.282 186 R C -0.172 176.058 176.300 -0.117 0.000 1.009 186 R CA -0.258 55.873 56.100 0.051 0.000 1.063 186 R CB 0.176 30.383 30.300 -0.155 0.000 0.945 186 R HN 0.647 nan 8.270 nan 0.000 0.414 187 A N 3.425 126.100 122.820 -0.242 0.000 2.511 187 A HA 0.041 4.363 4.320 0.003 0.000 0.242 187 A C 1.474 178.722 177.584 -0.560 0.000 1.069 187 A CA 0.399 52.131 52.037 -0.509 0.000 0.763 187 A CB 0.383 18.789 19.000 -0.989 0.000 1.001 187 A HN 1.037 nan 8.150 nan 0.000 0.498 188 S N 2.394 117.878 115.700 -0.360 0.000 2.372 188 S HA -0.304 4.168 4.470 0.003 0.000 0.227 188 S C 1.422 175.953 174.600 -0.114 0.000 1.044 188 S CA 2.071 60.174 58.200 -0.162 0.000 1.050 188 S CB -1.055 62.131 63.200 -0.023 0.000 0.901 188 S HN 1.278 nan 8.310 nan 0.000 0.447 189 F N 2.297 122.284 119.950 0.062 0.000 2.604 189 F HA 0.383 4.911 4.527 0.002 0.000 0.298 189 F C 1.129 176.977 175.800 0.080 0.000 1.131 189 F CA -0.093 57.946 58.000 0.065 0.000 1.457 189 F CB -1.129 37.904 39.000 0.056 0.000 1.095 189 F HN 0.174 nan 8.300 nan 0.000 0.574 190 S N 1.320 116.919 115.700 -0.168 0.000 2.488 190 S HA 0.123 4.595 4.470 0.003 0.000 0.278 190 S C 0.022 174.711 174.600 0.149 0.000 1.259 190 S CA -0.531 57.691 58.200 0.037 0.000 1.061 190 S CB 0.179 63.312 63.200 -0.111 0.000 0.910 190 S HN 0.489 nan 8.310 nan 0.000 0.491 191 Q N 2.410 122.299 119.800 0.149 0.000 2.354 191 Q HA 0.412 4.754 4.340 0.003 0.000 0.244 191 Q C -0.638 175.437 176.000 0.124 0.000 0.969 191 Q CA -0.151 55.699 55.803 0.077 0.000 0.885 191 Q CB 0.808 29.542 28.738 -0.007 0.000 1.241 191 Q HN 0.824 nan 8.270 nan 0.000 0.461 192 Y N -1.382 118.881 120.300 -0.061 0.000 2.974 192 Y HA 0.832 5.385 4.550 0.004 0.000 0.310 192 Y C 0.116 175.970 175.900 -0.076 0.000 1.526 192 Y CA -0.428 57.623 58.100 -0.082 0.000 1.087 192 Y CB 0.460 38.841 38.460 -0.130 0.000 1.404 192 Y HN 0.796 nan 8.280 nan 0.000 0.491 193 G N -0.274 108.597 108.800 0.119 0.000 2.466 193 G HA2 0.309 4.270 3.960 0.003 0.000 0.316 193 G HA3 0.309 4.270 3.960 0.003 0.000 0.316 193 G C 0.625 175.523 174.900 -0.004 0.000 1.270 193 G CA 0.184 45.284 45.100 0.001 0.000 0.982 193 G HN 1.666 nan 8.290 nan 0.000 0.506 194 A N -0.749 122.055 122.820 -0.027 0.000 1.894 194 A HA 0.054 4.375 4.320 0.003 0.000 0.220 194 A C 2.965 180.540 177.584 -0.016 0.000 1.237 194 A CA 3.865 55.893 52.037 -0.016 0.000 0.660 194 A CB -1.327 17.658 19.000 -0.025 0.000 0.835 194 A HN 2.512 nan 8.150 nan 0.000 0.461 195 G N -1.367 107.408 108.800 -0.043 0.000 2.509 195 G HA2 0.162 4.124 3.960 0.003 0.000 0.218 195 G HA3 0.162 4.124 3.960 0.003 0.000 0.218 195 G C 0.619 175.508 174.900 -0.020 0.000 1.124 195 G CA 0.552 45.626 45.100 -0.044 0.000 0.776 195 G HN 0.471 nan 8.290 nan 0.000 0.547 196 L N 0.960 122.181 121.223 -0.004 0.000 2.490 196 L HA 0.172 4.514 4.340 0.003 0.000 0.274 196 L C 0.636 177.528 176.870 0.036 0.000 1.201 196 L CA 0.279 55.132 54.840 0.023 0.000 0.869 196 L CB 0.821 42.909 42.059 0.048 0.000 1.123 196 L HN -0.026 nan 8.230 nan 0.000 0.484 197 D N 4.291 124.717 120.400 0.043 0.000 2.394 197 D HA 0.280 4.921 4.640 0.003 0.000 0.226 197 D C 0.233 176.567 176.300 0.057 0.000 0.990 197 D CA 0.703 54.732 54.000 0.047 0.000 0.902 197 D CB 0.857 41.685 40.800 0.047 0.000 1.038 197 D HN 0.460 nan 8.370 nan 0.000 0.499 198 I N -0.083 120.527 120.570 0.067 0.000 2.890 198 I HA 0.117 4.288 4.170 0.003 0.000 0.301 198 I C -1.909 174.257 176.117 0.081 0.000 1.579 198 I CA -0.808 60.534 61.300 0.069 0.000 0.959 198 I CB 2.005 40.038 38.000 0.056 0.000 1.368 198 I HN -0.218 nan 8.210 nan 0.000 0.536 199 V N 1.786 121.746 119.914 0.078 0.000 3.074 199 V HA 1.087 5.208 4.120 0.003 0.000 0.314 199 V C -0.662 175.447 176.094 0.026 0.000 1.117 199 V CA -0.074 62.273 62.300 0.077 0.000 1.014 199 V CB 1.470 33.372 31.823 0.133 0.000 1.057 199 V HN 1.137 nan 8.190 nan 0.000 0.438 200 A N 2.004 124.826 122.820 0.003 0.000 2.609 200 A HA 0.972 5.293 4.320 0.003 0.000 0.291 200 A C -3.289 174.191 177.584 -0.173 0.000 1.096 200 A CA -1.794 50.173 52.037 -0.117 0.000 0.684 200 A CB 1.568 20.508 19.000 -0.100 0.000 1.282 200 A HN 0.715 nan 8.150 nan 0.000 0.412 201 P HA 0.268 nan 4.420 nan 0.000 0.262 201 P C 0.622 177.835 177.300 -0.144 0.000 1.182 201 P CA 1.009 63.895 63.100 -0.357 0.000 0.761 201 P CB 0.624 31.687 31.700 -1.060 0.000 0.795 202 G N 1.614 110.509 108.800 0.158 0.000 4.765 202 G HA2 0.342 4.304 3.960 0.003 0.000 0.276 202 G HA3 0.342 4.304 3.960 0.003 0.000 0.276 202 G C -0.775 174.371 174.900 0.409 0.000 0.986 202 G CA 0.048 45.313 45.100 0.275 0.000 0.755 202 G HN 0.405 nan 8.290 nan 0.000 0.391 203 V N 0.514 120.702 119.914 0.457 0.000 2.709 203 V HA 0.441 4.563 4.120 0.003 0.000 0.308 203 V C 0.613 177.015 176.094 0.513 0.000 1.062 203 V CA -0.837 61.731 62.300 0.446 0.000 0.901 203 V CB 1.738 33.780 31.823 0.365 0.000 1.003 203 V HN 0.547 nan 8.190 nan 0.000 0.425 204 N N 2.286 121.196 118.700 0.351 0.000 2.705 204 N HA -0.158 4.584 4.740 0.003 0.000 0.255 204 N C -0.512 175.262 175.510 0.439 0.000 1.008 204 N CA 0.013 53.271 53.050 0.346 0.000 0.742 204 N CB -0.092 38.579 38.487 0.306 0.000 0.906 204 N HN 0.427 nan 8.380 nan 0.000 0.541 205 V N 2.080 122.188 119.914 0.322 0.000 2.339 205 V HA 0.113 4.235 4.120 0.003 0.000 0.261 205 V C 0.634 176.894 176.094 0.277 0.000 1.058 205 V CA -0.076 62.374 62.300 0.249 0.000 0.897 205 V CB 1.248 33.230 31.823 0.264 0.000 1.052 205 V HN 0.305 nan 8.190 nan 0.000 0.480 206 Q N 3.277 123.184 119.800 0.179 0.000 2.288 206 Q HA 0.544 4.886 4.340 0.003 0.000 0.254 206 Q C -0.178 175.824 176.000 0.003 0.000 0.932 206 Q CA 0.176 56.074 55.803 0.159 0.000 0.902 206 Q CB 1.145 29.951 28.738 0.115 0.000 1.203 206 Q HN 0.781 nan 8.270 nan 0.000 0.415 207 S N 1.007 116.678 115.700 -0.049 0.000 2.661 207 S HA 0.388 4.860 4.470 0.003 0.000 0.268 207 S C -1.257 173.327 174.600 -0.026 0.000 1.162 207 S CA -0.424 57.602 58.200 -0.290 0.000 0.817 207 S CB 1.093 63.675 63.200 -1.030 0.000 1.141 207 S HN 0.770 nan 8.310 nan 0.000 0.477 208 T N 0.694 115.163 114.554 -0.142 0.000 2.900 208 T HA 0.509 4.861 4.350 0.003 0.000 0.307 208 T C -0.816 173.826 174.700 -0.096 0.000 1.065 208 T CA 0.100 61.997 62.100 -0.339 0.000 1.105 208 T CB 0.396 68.836 68.868 -0.712 0.000 0.979 208 T HN 0.584 nan 8.240 nan 0.000 0.544 209 Y N 1.401 121.532 120.300 -0.281 0.000 2.552 209 Y HA 0.443 4.994 4.550 0.003 0.000 0.337 209 Y C -2.818 173.083 175.900 0.002 0.000 1.094 209 Y CA -2.435 55.629 58.100 -0.060 0.000 1.028 209 Y CB 2.036 40.501 38.460 0.010 0.000 1.321 209 Y HN 0.515 nan 8.280 nan 0.000 0.456 210 P HA 0.181 nan 4.420 nan 0.000 0.269 210 P C 0.063 177.346 177.300 -0.029 0.000 1.211 210 P CA 2.462 65.469 63.100 -0.155 0.000 0.781 210 P CB 0.507 32.042 31.700 -0.275 0.000 0.877 211 G N 0.878 109.655 108.800 -0.037 0.000 2.137 211 G HA2 -0.257 3.705 3.960 0.003 0.000 0.237 211 G HA3 -0.257 3.705 3.960 0.003 0.000 0.237 211 G C 0.327 175.178 174.900 -0.081 0.000 1.002 211 G CA 0.159 45.237 45.100 -0.036 0.000 0.702 211 G HN 0.573 nan 8.290 nan 0.000 0.515 212 S N -1.239 114.352 115.700 -0.182 0.000 3.614 212 S HA -0.193 4.278 4.470 0.003 0.000 0.360 212 S C 1.037 175.477 174.600 -0.266 0.000 1.023 212 S CA 2.316 60.237 58.200 -0.465 0.000 1.114 212 S CB -2.059 60.926 63.200 -0.358 0.000 0.907 212 S HN 2.386 nan 8.310 nan 0.000 0.470 213 T N -2.053 112.432 114.554 -0.115 0.000 2.804 213 T HA 0.833 5.185 4.350 0.003 0.000 0.272 213 T C -0.574 173.796 174.700 -0.550 0.000 0.986 213 T CA -0.791 61.216 62.100 -0.154 0.000 0.999 213 T CB 1.165 70.080 68.868 0.078 0.000 1.307 213 T HN 0.181 nan 8.240 nan 0.000 0.586 214 Y N -0.971 119.449 120.300 0.201 0.000 2.553 214 Y HA 0.740 5.291 4.550 0.003 0.000 0.347 214 Y C 0.022 175.953 175.900 0.051 0.000 1.019 214 Y CA -1.116 57.066 58.100 0.137 0.000 1.032 214 Y CB 2.380 40.891 38.460 0.084 0.000 1.284 214 Y HN 1.147 nan 8.280 nan 0.000 0.466 215 A N 0.516 123.438 122.820 0.169 0.000 2.572 215 A HA 0.793 5.115 4.320 0.003 0.000 0.295 215 A C -1.434 176.226 177.584 0.127 0.000 1.072 215 A CA -0.866 51.149 52.037 -0.036 0.000 0.691 215 A CB 1.380 20.046 19.000 -0.558 0.000 1.291 215 A HN 0.525 nan 8.150 nan 0.000 0.404 216 S N 1.323 117.055 115.700 0.054 0.000 2.438 216 S HA 0.644 5.116 4.470 0.003 0.000 0.316 216 S C -0.424 174.185 174.600 0.016 0.000 1.084 216 S CA -0.395 57.876 58.200 0.120 0.000 1.107 216 S CB 0.076 63.342 63.200 0.111 0.000 0.981 216 S HN 0.496 nan 8.310 nan 0.000 0.466 217 L N 2.918 124.129 121.223 -0.019 0.000 2.319 217 L HA 0.649 4.991 4.340 0.003 0.000 0.267 217 L C -0.458 176.412 176.870 -0.001 0.000 1.011 217 L CA -1.175 53.585 54.840 -0.133 0.000 0.818 217 L CB 1.410 43.219 42.059 -0.417 0.000 1.316 217 L HN 0.412 nan 8.230 nan 0.000 0.432 218 N N 0.519 119.200 118.700 -0.032 0.000 2.370 218 N HA 0.839 5.581 4.740 0.003 0.000 0.303 218 N C -0.271 175.134 175.510 -0.176 0.000 1.103 218 N CA -0.338 52.720 53.050 0.014 0.000 0.848 218 N CB 2.274 40.761 38.487 0.000 0.000 1.235 218 N HN 0.876 nan 8.380 nan 0.000 0.496 219 G N -1.321 107.435 108.800 -0.075 0.000 2.345 219 G HA2 0.020 3.981 3.960 0.003 0.000 0.310 219 G HA3 0.020 3.981 3.960 0.003 0.000 0.310 219 G C 0.468 175.516 174.900 0.247 0.000 1.476 219 G CA -0.079 44.921 45.100 -0.167 0.000 0.978 219 G HN 0.472 nan 8.290 nan 0.000 0.656 220 T N -1.766 112.970 114.554 0.304 0.000 2.929 220 T HA -0.031 4.321 4.350 0.003 0.000 0.271 220 T C 2.321 177.132 174.700 0.185 0.000 1.085 220 T CA 2.344 64.604 62.100 0.266 0.000 1.125 220 T CB -0.119 68.888 68.868 0.232 0.000 0.874 220 T HN 0.532 nan 8.240 nan 0.000 0.494 221 S N 1.227 117.022 115.700 0.159 0.000 2.399 221 S HA 0.039 4.510 4.470 0.003 0.000 0.231 221 S C 1.787 176.444 174.600 0.095 0.000 1.022 221 S CA 1.261 59.548 58.200 0.146 0.000 0.983 221 S CB -0.389 62.932 63.200 0.203 0.000 0.803 221 S HN 0.394 nan 8.310 nan 0.000 0.480 222 M N 0.793 120.463 119.600 0.117 0.000 2.388 222 M HA 0.241 4.723 4.480 0.003 0.000 0.265 222 M C 2.130 178.574 176.300 0.241 0.000 1.088 222 M CA 0.728 56.126 55.300 0.163 0.000 1.134 222 M CB -0.639 32.084 32.600 0.205 0.000 1.384 222 M HN 0.282 nan 8.290 nan 0.000 0.447 223 A N -0.509 122.449 122.820 0.231 0.000 1.898 223 A HA -0.122 4.200 4.320 0.003 0.000 0.216 223 A C 2.257 179.978 177.584 0.229 0.000 1.181 223 A CA 2.101 54.277 52.037 0.232 0.000 0.620 223 A CB -1.220 17.874 19.000 0.155 0.000 0.819 223 A HN 0.439 nan 8.150 nan 0.000 0.442 224 T N 1.029 115.684 114.554 0.168 0.000 2.635 224 T HA -0.114 4.238 4.350 0.003 0.000 0.267 224 T C -0.230 174.539 174.700 0.115 0.000 1.040 224 T CA 1.866 64.045 62.100 0.132 0.000 1.156 224 T CB -1.266 67.672 68.868 0.118 0.000 0.863 224 T HN 0.501 nan 8.240 nan 0.000 0.430 225 P HA -0.098 nan 4.420 nan 0.000 0.220 225 P C 0.809 178.096 177.300 -0.022 0.000 1.148 225 P CA 1.381 64.488 63.100 0.011 0.000 0.803 225 P CB -0.217 31.451 31.700 -0.054 0.000 0.782 226 H N -0.516 118.555 119.070 0.001 0.000 2.352 226 H HA -0.086 4.472 4.556 0.003 0.000 0.299 226 H C 1.953 177.287 175.328 0.010 0.000 1.097 226 H CA 1.481 57.521 56.048 -0.014 0.000 1.311 226 H CB -0.940 28.797 29.762 -0.043 0.000 1.377 226 H HN -0.062 nan 8.280 nan 0.000 0.504 227 V N 0.214 120.221 119.914 0.155 0.000 2.591 227 V HA -0.131 3.990 4.120 0.003 0.000 0.249 227 V C 2.484 178.634 176.094 0.093 0.000 1.053 227 V CA 1.275 63.641 62.300 0.110 0.000 1.068 227 V CB -0.760 31.123 31.823 0.100 0.000 0.689 227 V HN 0.562 nan 8.190 nan 0.000 0.462 228 A N 0.768 123.639 122.820 0.085 0.000 1.930 228 A HA -0.054 4.268 4.320 0.003 0.000 0.217 228 A C 2.392 180.019 177.584 0.071 0.000 1.175 228 A CA 1.860 53.944 52.037 0.080 0.000 0.627 228 A CB -1.101 17.944 19.000 0.075 0.000 0.815 228 A HN 0.501 nan 8.150 nan 0.000 0.443 229 G N -0.410 108.421 108.800 0.052 0.000 2.421 229 G HA2 0.004 3.966 3.960 0.003 0.000 0.216 229 G HA3 0.004 3.966 3.960 0.003 0.000 0.216 229 G C 1.774 176.712 174.900 0.064 0.000 1.171 229 G CA 1.438 46.565 45.100 0.046 0.000 0.775 229 G HN 0.794 nan 8.290 nan 0.000 0.543 230 A N 1.144 124.006 122.820 0.070 0.000 1.940 230 A HA 0.229 4.551 4.320 0.003 0.000 0.219 230 A C 2.794 180.423 177.584 0.074 0.000 1.176 230 A CA 2.304 54.382 52.037 0.069 0.000 0.631 230 A CB -0.740 18.301 19.000 0.070 0.000 0.814 230 A HN 0.816 nan 8.150 nan 0.000 0.446 231 A N -0.294 122.576 122.820 0.083 0.000 1.933 231 A HA 0.191 4.513 4.320 0.003 0.000 0.218 231 A C 2.449 180.075 177.584 0.071 0.000 1.175 231 A CA 1.937 54.028 52.037 0.091 0.000 0.628 231 A CB -0.843 18.216 19.000 0.099 0.000 0.814 231 A HN 1.027 nan 8.150 nan 0.000 0.444 232 A N -0.291 122.571 122.820 0.069 0.000 1.968 232 A HA 0.075 4.397 4.320 0.003 0.000 0.217 232 A C 2.115 179.717 177.584 0.029 0.000 1.169 232 A CA 1.210 53.282 52.037 0.058 0.000 0.638 232 A CB -0.506 18.541 19.000 0.080 0.000 0.812 232 A HN 0.463 nan 8.150 nan 0.000 0.446 233 L N -0.533 120.713 121.223 0.038 0.000 2.046 233 L HA -0.163 4.179 4.340 0.003 0.000 0.208 233 L C 2.470 179.327 176.870 -0.022 0.000 1.077 233 L CA 1.172 56.026 54.840 0.023 0.000 0.747 233 L CB -0.659 41.427 42.059 0.046 0.000 0.896 233 L HN 0.235 nan 8.230 nan 0.000 0.432 234 V N -0.425 119.481 119.914 -0.013 0.000 2.427 234 V HA -0.209 3.912 4.120 0.003 0.000 0.248 234 V C 2.593 178.592 176.094 -0.158 0.000 1.051 234 V CA 1.327 63.586 62.300 -0.068 0.000 1.048 234 V CB -0.508 31.345 31.823 0.050 0.000 0.666 234 V HN 0.335 nan 8.190 nan 0.000 0.456 235 K N 0.362 120.711 120.400 -0.085 0.000 2.097 235 K HA -0.190 4.132 4.320 0.003 0.000 0.206 235 K C 2.178 178.679 176.600 -0.165 0.000 1.049 235 K CA 1.569 57.781 56.287 -0.125 0.000 0.933 235 K CB -0.398 32.041 32.500 -0.102 0.000 0.717 235 K HN 0.607 nan 8.250 nan 0.000 0.442 236 Q N 0.458 120.188 119.800 -0.117 0.000 1.993 236 Q HA -0.210 4.132 4.340 0.003 0.000 0.202 236 Q C 1.984 177.898 176.000 -0.143 0.000 0.984 236 Q CA 2.093 57.834 55.803 -0.103 0.000 0.837 236 Q CB -0.140 28.567 28.738 -0.053 0.000 0.902 236 Q HN 0.120 nan 8.270 nan 0.000 0.423 237 K N 0.718 121.016 120.400 -0.169 0.000 2.074 237 K HA -0.164 4.158 4.320 0.003 0.000 0.209 237 K C -0.248 176.145 176.600 -0.344 0.000 1.048 237 K CA 1.981 58.133 56.287 -0.225 0.000 0.926 237 K CB -0.005 32.354 32.500 -0.235 0.000 0.713 237 K HN 0.271 nan 8.250 nan 0.000 0.444 238 N N 0.353 118.768 118.700 -0.474 0.000 2.813 238 N HA 0.182 4.923 4.740 0.003 0.000 0.282 238 N C -2.422 172.851 175.510 -0.395 0.000 1.748 238 N CA -1.208 51.435 53.050 -0.679 0.000 0.860 238 N CB 1.738 39.222 38.487 -1.672 0.000 1.204 238 N HN 0.110 nan 8.380 nan 0.000 0.490 239 P HA -0.087 nan 4.420 nan 0.000 0.239 239 P C 0.662 177.926 177.300 -0.059 0.000 1.184 239 P CA 0.907 63.922 63.100 -0.142 0.000 0.760 239 P CB 0.271 31.903 31.700 -0.113 0.000 0.884 240 S N -4.026 111.672 115.700 -0.003 0.000 2.497 240 S HA 0.052 4.524 4.470 0.003 0.000 0.218 240 S C 0.534 175.268 174.600 0.223 0.000 1.023 240 S CA -0.593 57.664 58.200 0.096 0.000 0.913 240 S CB -0.767 62.492 63.200 0.099 0.000 0.800 240 S HN -0.068 nan 8.310 nan 0.000 0.505 241 W N 4.799 126.071 121.300 -0.048 0.000 2.293 241 W HA 0.371 5.033 4.660 0.003 0.000 0.342 241 W C 1.123 177.624 176.519 -0.029 0.000 1.274 241 W CA -0.875 56.446 57.345 -0.040 0.000 1.290 241 W CB -0.118 29.311 29.460 -0.051 0.000 1.176 241 W HN 0.360 nan 8.180 nan 0.000 0.570 242 S N 1.854 117.631 115.700 0.127 0.000 2.589 242 S HA 0.045 4.517 4.470 0.003 0.000 0.265 242 S C 0.995 175.655 174.600 0.100 0.000 1.342 242 S CA 0.001 58.246 58.200 0.075 0.000 1.005 242 S CB 0.597 63.803 63.200 0.010 0.000 0.909 242 S HN 0.544 nan 8.310 nan 0.000 0.555 243 N N 0.458 119.208 118.700 0.083 0.000 2.149 243 N HA -0.124 4.618 4.740 0.003 0.000 0.188 243 N C 1.466 177.021 175.510 0.075 0.000 1.019 243 N CA 1.227 54.332 53.050 0.091 0.000 0.857 243 N CB -0.551 37.983 38.487 0.078 0.000 0.997 243 N HN 0.412 nan 8.380 nan 0.000 0.426 244 V N 1.200 121.137 119.914 0.038 0.000 2.407 244 V HA -0.236 3.886 4.120 0.003 0.000 0.248 244 V C 2.199 178.282 176.094 -0.018 0.000 1.055 244 V CA 1.623 63.931 62.300 0.012 0.000 1.049 244 V CB -0.621 31.198 31.823 -0.007 0.000 0.662 244 V HN 0.345 nan 8.190 nan 0.000 0.455 245 Q N -0.457 119.304 119.800 -0.064 0.000 2.079 245 Q HA -0.102 4.239 4.340 0.003 0.000 0.200 245 Q C 2.266 178.268 176.000 0.003 0.000 0.974 245 Q CA 1.624 57.302 55.803 -0.209 0.000 0.840 245 Q CB -0.186 28.233 28.738 -0.531 0.000 0.898 245 Q HN 0.575 nan 8.270 nan 0.000 0.430 246 I N 0.254 120.938 120.570 0.190 0.000 2.202 246 I HA -0.273 3.899 4.170 0.003 0.000 0.242 246 I C 2.393 178.639 176.117 0.216 0.000 1.091 246 I CA 1.058 62.546 61.300 0.313 0.000 1.368 246 I CB -0.201 37.953 38.000 0.257 0.000 1.058 246 I HN 0.137 nan 8.210 nan 0.000 0.410 247 R N 0.687 121.268 120.500 0.134 0.000 2.094 247 R HA -0.202 4.139 4.340 0.003 0.000 0.239 247 R C 2.120 178.474 176.300 0.090 0.000 1.137 247 R CA 1.898 58.058 56.100 0.100 0.000 0.943 247 R CB -0.456 29.887 30.300 0.072 0.000 0.850 247 R HN 0.393 nan 8.270 nan 0.000 0.433 248 N N -0.386 118.356 118.700 0.071 0.000 2.244 248 N HA -0.144 4.597 4.740 0.003 0.000 0.183 248 N C 1.628 177.189 175.510 0.085 0.000 1.016 248 N CA 1.159 54.238 53.050 0.049 0.000 0.866 248 N CB -0.332 38.158 38.487 0.005 0.000 0.980 248 N HN 0.325 nan 8.380 nan 0.000 0.430 249 H N 0.612 119.716 119.070 0.056 0.000 2.395 249 H HA 0.170 4.728 4.556 0.003 0.000 0.299 249 H C 2.018 177.415 175.328 0.115 0.000 1.070 249 H CA 0.984 57.105 56.048 0.121 0.000 1.356 249 H CB -0.115 29.840 29.762 0.321 0.000 1.401 249 H HN 0.070 nan 8.280 nan 0.000 0.524 250 L N -0.123 121.176 121.223 0.126 0.000 2.046 250 L HA -0.171 4.170 4.340 0.003 0.000 0.208 250 L C 2.390 179.261 176.870 0.002 0.000 1.077 250 L CA 1.516 56.390 54.840 0.056 0.000 0.747 250 L CB -0.261 41.854 42.059 0.092 0.000 0.896 250 L HN 0.210 nan 8.230 nan 0.000 0.432 251 K N -0.101 120.309 120.400 0.017 0.000 2.002 251 K HA -0.120 4.201 4.320 0.003 0.000 0.209 251 K C 1.903 178.487 176.600 -0.027 0.000 1.048 251 K CA 1.451 57.741 56.287 0.005 0.000 0.930 251 K CB -0.134 32.378 32.500 0.020 0.000 0.714 251 K HN 0.239 nan 8.250 nan 0.000 0.438 252 N N 0.109 118.780 118.700 -0.049 0.000 2.289 252 N HA -0.112 4.630 4.740 0.003 0.000 0.184 252 N C 1.566 177.007 175.510 -0.114 0.000 1.016 252 N CA 1.702 54.710 53.050 -0.069 0.000 0.872 252 N CB -0.223 38.230 38.487 -0.056 0.000 0.973 252 N HN 0.398 nan 8.380 nan 0.000 0.433 253 T N -2.548 111.900 114.554 -0.178 0.000 3.081 253 T HA 0.422 4.773 4.350 0.003 0.000 0.250 253 T C 0.830 175.480 174.700 -0.083 0.000 1.100 253 T CA -0.271 61.732 62.100 -0.162 0.000 1.038 253 T CB 0.093 68.809 68.868 -0.253 0.000 0.962 253 T HN 0.145 nan 8.240 nan 0.000 0.516 254 A N 1.875 124.660 122.820 -0.059 0.000 2.466 254 A HA 0.457 4.779 4.320 0.003 0.000 0.238 254 A C 0.594 178.152 177.584 -0.042 0.000 1.074 254 A CA -0.229 51.785 52.037 -0.039 0.000 0.774 254 A CB -0.217 18.771 19.000 -0.021 0.000 1.015 254 A HN 0.404 nan 8.150 nan 0.000 0.498 255 T N 2.738 117.263 114.554 -0.047 0.000 2.738 255 T HA 0.266 4.618 4.350 0.003 0.000 0.293 255 T C 0.578 175.234 174.700 -0.073 0.000 0.913 255 T CA 0.166 62.232 62.100 -0.057 0.000 1.103 255 T CB 0.045 68.875 68.868 -0.063 0.000 0.880 255 T HN 0.614 nan 8.240 nan 0.000 0.526 256 S N 3.090 118.755 115.700 -0.058 0.000 2.558 256 S HA 0.073 4.545 4.470 0.003 0.000 0.293 256 S C 1.180 175.714 174.600 -0.111 0.000 1.292 256 S CA -0.290 57.876 58.200 -0.057 0.000 1.063 256 S CB 0.132 63.313 63.200 -0.031 0.000 0.831 256 S HN 0.576 nan 8.310 nan 0.000 0.499 257 L N 2.151 123.281 121.223 -0.155 0.000 2.858 257 L HA 0.308 4.650 4.340 0.003 0.000 0.251 257 L C 1.594 178.391 176.870 -0.122 0.000 1.149 257 L CA 0.186 54.827 54.840 -0.332 0.000 0.955 257 L CB 0.018 41.497 42.059 -0.967 0.000 1.289 257 L HN 0.977 nan 8.230 nan 0.000 0.542 258 G N 0.374 109.192 108.800 0.030 0.000 2.179 258 G HA2 -0.247 3.715 3.960 0.003 0.000 0.220 258 G HA3 -0.247 3.715 3.960 0.003 0.000 0.220 258 G C 0.241 175.223 174.900 0.137 0.000 0.990 258 G CA 0.184 45.331 45.100 0.079 0.000 0.646 258 G HN 0.296 nan 8.290 nan 0.000 0.517 259 S N -0.082 115.769 115.700 0.251 0.000 2.680 259 S HA 0.536 5.008 4.470 0.003 0.000 0.262 259 S C 1.349 176.018 174.600 0.116 0.000 1.138 259 S CA 1.047 59.323 58.200 0.127 0.000 1.072 259 S CB 0.733 63.934 63.200 0.001 0.000 1.097 259 S HN 1.205 nan 8.310 nan 0.000 0.468 260 T N 1.663 116.261 114.554 0.072 0.000 2.833 260 T HA -0.138 4.214 4.350 0.003 0.000 0.269 260 T C 1.609 176.325 174.700 0.027 0.000 1.054 260 T CA 1.545 63.682 62.100 0.062 0.000 1.135 260 T CB -0.599 68.296 68.868 0.045 0.000 0.869 260 T HN 0.696 nan 8.240 nan 0.000 0.466 261 N N 0.760 119.458 118.700 -0.003 0.000 2.188 261 N HA -0.009 4.732 4.740 0.003 0.000 0.184 261 N C 1.869 177.370 175.510 -0.015 0.000 1.018 261 N CA 0.959 54.022 53.050 0.021 0.000 0.858 261 N CB -0.109 38.398 38.487 0.034 0.000 0.989 261 N HN 0.427 nan 8.380 nan 0.000 0.426 262 L N -0.817 120.243 121.223 -0.271 0.000 2.249 262 L HA -0.029 4.312 4.340 0.003 0.000 0.207 262 L C 0.846 177.374 176.870 -0.570 0.000 1.090 262 L CA 0.697 55.143 54.840 -0.656 0.000 0.802 262 L CB 0.019 41.367 42.059 -1.186 0.000 0.947 262 L HN 0.207 nan 8.230 nan 0.000 0.453 263 Y N -1.211 119.077 120.300 -0.020 0.000 2.563 263 Y HA 0.393 4.945 4.550 0.004 0.000 0.250 263 Y C 1.515 177.418 175.900 0.005 0.000 1.126 263 Y CA -0.062 58.030 58.100 -0.014 0.000 1.231 263 Y CB -0.093 38.350 38.460 -0.029 0.000 1.288 263 Y HN 0.131 nan 8.280 nan 0.000 0.537 264 G N 1.430 110.305 108.800 0.124 0.000 2.614 264 G HA2 -0.434 3.527 3.960 0.003 0.000 0.303 264 G HA3 -0.434 3.527 3.960 0.003 0.000 0.303 264 G C 1.573 176.529 174.900 0.093 0.000 1.270 264 G CA 1.405 46.558 45.100 0.089 0.000 0.988 264 G HN 0.607 nan 8.290 nan 0.000 0.551 265 S N 0.330 116.070 115.700 0.066 0.000 2.442 265 S HA 0.364 4.836 4.470 0.003 0.000 0.236 265 S C 1.931 176.553 174.600 0.037 0.000 1.007 265 S CA 1.467 59.693 58.200 0.044 0.000 0.965 265 S CB -0.380 62.835 63.200 0.026 0.000 0.773 265 S HN 2.830 nan 8.310 nan 0.000 0.504 266 G N 0.602 109.435 108.800 0.056 0.000 2.352 266 G HA2 0.106 4.067 3.960 0.003 0.000 0.324 266 G HA3 0.106 4.067 3.960 0.003 0.000 0.324 266 G C -1.110 173.782 174.900 -0.014 0.000 1.249 266 G CA -0.520 44.581 45.100 0.002 0.000 1.053 266 G HN 0.836 nan 8.290 nan 0.000 0.492 267 L N 0.851 122.037 121.223 -0.062 0.000 2.360 267 L HA 0.678 5.020 4.340 0.003 0.000 0.276 267 L C 1.108 177.958 176.870 -0.034 0.000 1.121 267 L CA -0.193 54.615 54.840 -0.052 0.000 0.845 267 L CB 1.125 43.138 42.059 -0.077 0.000 1.143 267 L HN 1.297 nan 8.230 nan 0.000 0.452 268 V N 6.015 125.917 119.914 -0.021 0.000 2.901 268 V HA 0.116 4.237 4.120 0.003 0.000 0.307 268 V C -0.071 176.011 176.094 -0.019 0.000 1.084 268 V CA 0.120 62.415 62.300 -0.007 0.000 1.184 268 V CB 0.679 32.512 31.823 0.016 0.000 0.941 268 V HN 1.029 nan 8.190 nan 0.000 0.493 269 N N 4.505 123.196 118.700 -0.014 0.000 2.609 269 N HA 0.487 5.228 4.740 0.003 0.000 0.268 269 N C 0.355 175.860 175.510 -0.008 0.000 1.106 269 N CA 0.128 53.167 53.050 -0.019 0.000 0.823 269 N CB 1.565 40.035 38.487 -0.027 0.000 1.263 269 N HN 0.729 nan 8.380 nan 0.000 0.533 270 A N 2.346 125.162 122.820 -0.008 0.000 2.019 270 A HA -0.117 4.205 4.320 0.003 0.000 0.219 270 A C 1.762 179.341 177.584 -0.008 0.000 1.164 270 A CA 1.134 53.170 52.037 -0.001 0.000 0.644 270 A CB -0.224 18.766 19.000 -0.017 0.000 0.805 270 A HN 0.703 nan 8.150 nan 0.000 0.449 271 E N 0.519 120.706 120.200 -0.022 0.000 2.033 271 E HA -0.073 4.279 4.350 0.003 0.000 0.189 271 E C 2.195 178.796 176.600 0.003 0.000 0.979 271 E CA 1.183 57.572 56.400 -0.019 0.000 0.802 271 E CB -0.392 29.291 29.700 -0.030 0.000 0.763 271 E HN 0.410 nan 8.360 nan 0.000 0.449 272 A N 1.446 124.265 122.820 -0.001 0.000 1.940 272 A HA -0.089 4.232 4.320 0.003 0.000 0.219 272 A C 2.371 179.973 177.584 0.031 0.000 1.176 272 A CA 2.158 54.197 52.037 0.004 0.000 0.631 272 A CB -0.687 18.300 19.000 -0.023 0.000 0.814 272 A HN 0.362 nan 8.150 nan 0.000 0.446 273 A N -0.903 121.938 122.820 0.036 0.000 2.168 273 A HA 0.100 4.422 4.320 0.003 0.000 0.215 273 A C 1.992 179.708 177.584 0.221 0.000 1.152 273 A CA 1.993 54.102 52.037 0.119 0.000 0.716 273 A CB -0.627 18.434 19.000 0.101 0.000 0.794 273 A HN 0.787 nan 8.150 nan 0.000 0.465 274 T N -3.439 111.177 114.554 0.104 0.000 3.004 274 T HA 0.237 4.589 4.350 0.003 0.000 0.266 274 T C 0.833 175.547 174.700 0.023 0.000 0.986 274 T CA 0.004 62.126 62.100 0.036 0.000 0.902 274 T CB -0.186 68.681 68.868 -0.001 0.000 1.118 274 T HN 0.560 nan 8.240 nan 0.000 0.522 275 R N 0.000 120.531 120.500 0.052 0.000 2.786 275 R HA 0.000 4.342 4.340 0.003 0.000 0.208 275 R CA 0.000 56.125 56.100 0.042 0.000 0.921 275 R CB 0.000 30.323 30.300 0.038 0.000 0.687 275 R HN 0.000 nan 8.270 nan 0.000 0.535