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 2jaq_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKIAIFGTVG AGKSTISAEI SKKLGYEIFK EPVEENPYFE QYYKDLKKTV DATA SEQUENCE FKMQIYMLTA RSKQLKXXXX XXNIIFDRTL LEDPIFMKVN YDLNNVDQTD DATA SEQUENCE YNTYIDFYNN VVLXXXXXXX XKLSFDIVIY LRVSTKTAIS RIKKRGRSEE DATA SEQUENCE LLIGEEYWET LNKNYEEFYK QNVYDFPFFV VDAELDVKTQ IELIMNKLNS DATA SEQUENCE I 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.360 176.300 0.099 0.000 1.140 1 M CA 0.000 55.355 55.300 0.092 0.000 0.988 1 M CB 0.000 32.725 32.600 0.209 0.000 1.302 2 K N 6.194 126.714 120.400 0.201 0.000 2.316 2 K HA 0.583 4.898 4.320 -0.008 0.000 0.267 2 K C -1.186 175.685 176.600 0.451 0.000 1.025 2 K CA -0.229 56.272 56.287 0.358 0.000 0.896 2 K CB 1.047 33.813 32.500 0.444 0.000 1.124 2 K HN 0.705 nan 8.250 nan 0.000 0.451 3 I N 2.257 123.080 120.570 0.422 0.000 2.330 3 I HA 0.255 4.421 4.170 -0.008 0.000 0.289 3 I C 0.082 176.401 176.117 0.337 0.000 1.001 3 I CA -0.737 60.763 61.300 0.334 0.000 1.193 3 I CB 1.707 39.865 38.000 0.264 0.000 1.345 3 I HN 0.477 nan 8.210 nan 0.000 0.461 4 A N 8.007 130.905 122.820 0.131 0.000 2.290 4 A HA 0.738 5.053 4.320 -0.008 0.000 0.310 4 A C -0.388 177.215 177.584 0.032 0.000 1.202 4 A CA -0.450 51.515 52.037 -0.120 0.000 0.837 4 A CB 0.435 18.882 19.000 -0.923 0.000 1.139 4 A HN 0.556 nan 8.150 nan 0.000 0.509 5 I N 2.800 123.435 120.570 0.107 0.000 2.330 5 I HA 0.349 4.514 4.170 -0.008 0.000 0.289 5 I C -0.778 175.462 176.117 0.205 0.000 1.001 5 I CA -0.208 61.189 61.300 0.162 0.000 1.193 5 I CB 0.544 38.627 38.000 0.138 0.000 1.345 5 I HN 0.671 nan 8.210 nan 0.000 0.461 6 F N 5.113 125.122 119.950 0.099 0.000 2.529 6 F HA 0.830 5.353 4.527 -0.007 0.000 0.320 6 F C 0.016 175.951 175.800 0.225 0.000 1.118 6 F CA 0.075 58.168 58.000 0.156 0.000 0.915 6 F CB 1.996 41.089 39.000 0.156 0.000 1.161 6 F HN 0.604 nan 8.300 nan 0.000 0.445 7 G N 2.739 111.396 108.800 -0.239 0.000 2.340 7 G HA2 0.308 4.263 3.960 -0.008 0.000 0.300 7 G HA3 0.308 4.263 3.960 -0.008 0.000 0.300 7 G C -1.315 172.978 174.900 -1.012 0.000 1.488 7 G CA -0.546 44.291 45.100 -0.438 0.000 0.878 7 G HN 0.744 nan 8.290 nan 0.000 0.618 8 T N -0.911 112.931 114.554 -1.187 0.000 2.701 8 T HA 0.391 4.736 4.350 -0.008 0.000 0.303 8 T C 0.968 175.494 174.700 -0.289 0.000 1.030 8 T CA -0.012 61.556 62.100 -0.887 0.000 1.010 8 T CB 0.491 69.038 68.868 -0.536 0.000 1.007 8 T HN 0.961 nan 8.240 nan 0.000 0.532 9 V N 2.571 122.450 119.914 -0.059 0.000 2.493 9 V HA 0.391 4.506 4.120 -0.008 0.000 0.292 9 V C 1.672 177.626 176.094 -0.234 0.000 1.016 9 V CA 1.058 63.329 62.300 -0.049 0.000 1.097 9 V CB -0.057 31.798 31.823 0.053 0.000 0.947 9 V HN 1.264 nan 8.190 nan 0.000 0.479 10 G N 4.101 112.790 108.800 -0.184 0.000 2.157 10 G HA2 -0.197 3.759 3.960 -0.008 0.000 0.239 10 G HA3 -0.197 3.759 3.960 -0.008 0.000 0.239 10 G C 0.892 175.700 174.900 -0.154 0.000 0.982 10 G CA 0.293 45.276 45.100 -0.194 0.000 0.650 10 G HN 1.297 nan 8.290 nan 0.000 0.527 11 A N -0.085 122.648 122.820 -0.144 0.000 2.015 11 A HA 0.481 4.797 4.320 -0.008 0.000 0.219 11 A C 2.671 180.204 177.584 -0.085 0.000 1.163 11 A CA 2.319 54.282 52.037 -0.125 0.000 0.646 11 A CB -0.469 18.448 19.000 -0.138 0.000 0.806 11 A HN 2.531 nan 8.150 nan 0.000 0.448 12 G N -1.078 107.681 108.800 -0.068 0.000 2.141 12 G HA2 -0.216 3.740 3.960 -0.008 0.000 0.195 12 G HA3 -0.216 3.740 3.960 -0.008 0.000 0.195 12 G C 0.690 175.579 174.900 -0.018 0.000 1.012 12 G CA 0.571 45.645 45.100 -0.043 0.000 0.696 12 G HN 0.480 nan 8.290 nan 0.000 0.508 13 K N 0.624 121.018 120.400 -0.011 0.000 2.063 13 K HA -0.117 4.198 4.320 -0.008 0.000 0.208 13 K C 2.887 179.503 176.600 0.026 0.000 1.048 13 K CA 1.978 58.276 56.287 0.020 0.000 0.928 13 K CB -0.222 32.293 32.500 0.026 0.000 0.713 13 K HN 0.656 nan 8.250 nan 0.000 0.442 14 S N 0.210 115.918 115.700 0.014 0.000 2.414 14 S HA -0.084 4.381 4.470 -0.008 0.000 0.227 14 S C 2.036 176.642 174.600 0.010 0.000 1.022 14 S CA 1.367 59.576 58.200 0.015 0.000 0.958 14 S CB -0.396 62.808 63.200 0.007 0.000 0.797 14 S HN 0.140 nan 8.310 nan 0.000 0.493 15 T N 3.387 117.942 114.554 0.002 0.000 2.674 15 T HA 0.023 4.368 4.350 -0.008 0.000 0.265 15 T C 1.753 176.456 174.700 0.006 0.000 1.039 15 T CA 1.457 63.556 62.100 -0.001 0.000 1.150 15 T CB -0.382 68.480 68.868 -0.010 0.000 0.864 15 T HN 0.270 nan 8.240 nan 0.000 0.427 16 I N 1.819 122.396 120.570 0.012 0.000 2.163 16 I HA -0.144 4.021 4.170 -0.008 0.000 0.243 16 I C 2.670 178.806 176.117 0.033 0.000 1.085 16 I CA 1.242 62.556 61.300 0.024 0.000 1.347 16 I CB -1.609 36.413 38.000 0.036 0.000 1.044 16 I HN 0.187 nan 8.210 nan 0.000 0.408 17 S N 1.195 116.920 115.700 0.041 0.000 2.359 17 S HA -0.240 4.225 4.470 -0.008 0.000 0.223 17 S C 2.250 176.865 174.600 0.025 0.000 1.039 17 S CA 1.693 59.920 58.200 0.046 0.000 1.042 17 S CB -0.544 62.687 63.200 0.053 0.000 0.915 17 S HN 0.582 nan 8.310 nan 0.000 0.439 18 A N 1.837 124.666 122.820 0.014 0.000 1.883 18 A HA -0.164 4.151 4.320 -0.008 0.000 0.217 18 A C 2.095 179.677 177.584 -0.005 0.000 1.186 18 A CA 1.503 53.541 52.037 0.002 0.000 0.624 18 A CB -0.555 18.445 19.000 -0.001 0.000 0.822 18 A HN 0.372 nan 8.150 nan 0.000 0.444 19 E N 0.007 120.206 120.200 -0.002 0.000 2.110 19 E HA -0.154 4.191 4.350 -0.008 0.000 0.193 19 E C 1.969 178.558 176.600 -0.018 0.000 0.988 19 E CA 1.187 57.582 56.400 -0.008 0.000 0.804 19 E CB -0.442 29.257 29.700 -0.002 0.000 0.745 19 E HN 0.766 nan 8.360 nan 0.000 0.458 20 I N 0.611 121.174 120.570 -0.012 0.000 2.315 20 I HA -0.211 3.955 4.170 -0.008 0.000 0.248 20 I C 2.634 178.704 176.117 -0.079 0.000 1.117 20 I CA 0.813 62.091 61.300 -0.036 0.000 1.404 20 I CB -0.301 37.698 38.000 -0.001 0.000 1.071 20 I HN 0.019 nan 8.210 nan 0.000 0.419 21 S N 1.128 116.804 115.700 -0.039 0.000 2.359 21 S HA -0.226 4.239 4.470 -0.008 0.000 0.224 21 S C 2.069 176.634 174.600 -0.059 0.000 1.035 21 S CA 1.564 59.742 58.200 -0.037 0.000 1.018 21 S CB -0.123 63.075 63.200 -0.003 0.000 0.876 21 S HN 0.319 nan 8.310 nan 0.000 0.448 22 K N 0.346 120.719 120.400 -0.045 0.000 2.074 22 K HA -0.116 4.199 4.320 -0.008 0.000 0.209 22 K C 2.324 178.888 176.600 -0.061 0.000 1.048 22 K CA 1.625 57.887 56.287 -0.042 0.000 0.926 22 K CB -0.133 32.349 32.500 -0.030 0.000 0.713 22 K HN 0.322 nan 8.250 nan 0.000 0.444 23 K N 0.138 120.488 120.400 -0.083 0.000 2.186 23 K HA 0.054 4.369 4.320 -0.008 0.000 0.202 23 K C 1.744 178.252 176.600 -0.153 0.000 1.052 23 K CA 0.637 56.866 56.287 -0.097 0.000 0.965 23 K CB 0.313 32.762 32.500 -0.084 0.000 0.746 23 K HN 0.040 nan 8.250 nan 0.000 0.457 24 L N -1.509 119.561 121.223 -0.256 0.000 2.609 24 L HA 0.232 4.567 4.340 -0.008 0.000 0.230 24 L C 0.972 177.652 176.870 -0.317 0.000 1.087 24 L CA 0.280 54.847 54.840 -0.454 0.000 0.874 24 L CB 0.663 42.106 42.059 -1.026 0.000 1.114 24 L HN 0.360 nan 8.230 nan 0.000 0.488 25 G N -0.627 108.082 108.800 -0.152 0.000 2.143 25 G HA2 -0.282 3.673 3.960 -0.008 0.000 0.248 25 G HA3 -0.282 3.673 3.960 -0.008 0.000 0.248 25 G C -0.092 174.900 174.900 0.154 0.000 0.991 25 G CA -0.302 44.800 45.100 0.003 0.000 0.689 25 G HN 0.103 nan 8.290 nan 0.000 0.522 26 Y N 0.683 120.965 120.300 -0.029 0.000 2.301 26 Y HA 0.469 5.014 4.550 -0.008 0.000 0.328 26 Y C 0.974 176.830 175.900 -0.074 0.000 1.242 26 Y CA -1.645 56.428 58.100 -0.045 0.000 1.323 26 Y CB 0.563 39.002 38.460 -0.035 0.000 1.266 26 Y HN 0.504 nan 8.280 nan 0.000 0.527 27 E N 2.242 122.466 120.200 0.040 0.000 2.392 27 E HA 0.246 4.591 4.350 -0.008 0.000 0.264 27 E C -1.217 175.311 176.600 -0.120 0.000 1.024 27 E CA -0.142 56.199 56.400 -0.097 0.000 0.903 27 E CB 0.296 29.866 29.700 -0.215 0.000 0.963 27 E HN 0.514 nan 8.360 nan 0.000 0.432 28 I N 4.643 125.131 120.570 -0.136 0.000 2.321 28 I HA 0.183 4.348 4.170 -0.008 0.000 0.291 28 I C -0.465 175.553 176.117 -0.166 0.000 0.998 28 I CA -0.703 60.539 61.300 -0.097 0.000 1.227 28 I CB 0.765 38.750 38.000 -0.026 0.000 1.368 28 I HN 0.561 nan 8.210 nan 0.000 0.466 29 F N 6.868 126.746 119.950 -0.120 0.000 2.439 29 F HA 0.266 4.788 4.527 -0.008 0.000 0.356 29 F C 0.698 176.517 175.800 0.031 0.000 1.161 29 F CA 0.041 58.009 58.000 -0.054 0.000 1.151 29 F CB 0.273 39.223 39.000 -0.083 0.000 1.222 29 F HN 0.353 nan 8.300 nan 0.000 0.558 30 K N 2.545 123.067 120.400 0.203 0.000 2.208 30 K HA 0.332 4.647 4.320 -0.008 0.000 0.247 30 K C -0.861 175.823 176.600 0.140 0.000 0.953 30 K CA -1.018 55.351 56.287 0.137 0.000 0.837 30 K CB 1.995 34.529 32.500 0.057 0.000 1.131 30 K HN 0.286 nan 8.250 nan 0.000 0.431 31 E N 2.833 123.087 120.200 0.091 0.000 2.183 31 E HA 0.269 4.614 4.350 -0.008 0.000 0.250 31 E C -2.552 174.058 176.600 0.017 0.000 0.901 31 E CA -2.196 54.241 56.400 0.061 0.000 0.741 31 E CB 0.887 30.614 29.700 0.045 0.000 1.182 31 E HN 0.157 nan 8.360 nan 0.000 0.425 32 P HA -0.011 nan 4.420 nan 0.000 0.267 32 P C 0.734 177.993 177.300 -0.070 0.000 1.209 32 P CA -0.161 62.925 63.100 -0.023 0.000 0.763 32 P CB 1.241 32.939 31.700 -0.004 0.000 0.816 33 V N 2.923 122.735 119.914 -0.170 0.000 2.626 33 V HA -0.210 3.905 4.120 -0.008 0.000 0.252 33 V C 1.660 177.598 176.094 -0.259 0.000 1.067 33 V CA 1.881 63.956 62.300 -0.376 0.000 1.081 33 V CB -0.711 30.695 31.823 -0.696 0.000 0.686 33 V HN 0.533 nan 8.190 nan 0.000 0.468 34 E N -0.233 119.898 120.200 -0.115 0.000 2.274 34 E HA -0.127 4.218 4.350 -0.008 0.000 0.194 34 E C 1.928 178.523 176.600 -0.008 0.000 0.996 34 E CA 0.681 57.063 56.400 -0.030 0.000 0.840 34 E CB -0.039 29.655 29.700 -0.009 0.000 0.772 34 E HN 0.655 nan 8.360 nan 0.000 0.491 35 E N 0.244 120.440 120.200 -0.007 0.000 2.479 35 E HA 0.023 4.368 4.350 -0.008 0.000 0.193 35 E C 0.134 176.752 176.600 0.029 0.000 1.049 35 E CA -0.213 56.201 56.400 0.024 0.000 0.870 35 E CB 0.182 29.912 29.700 0.050 0.000 0.944 35 E HN 0.019 nan 8.360 nan 0.000 0.492 36 N N 2.156 120.850 118.700 -0.011 0.000 2.402 36 N HA 0.025 4.760 4.740 -0.008 0.000 0.252 36 N C -1.669 173.714 175.510 -0.211 0.000 1.118 36 N CA -1.805 51.174 53.050 -0.118 0.000 0.945 36 N CB 1.050 39.509 38.487 -0.047 0.000 1.147 36 N HN -0.071 nan 8.380 nan 0.000 0.495 37 P HA -0.076 nan 4.420 nan 0.000 0.230 37 P C 0.362 177.383 177.300 -0.464 0.000 1.158 37 P CA 1.066 63.900 63.100 -0.443 0.000 0.769 37 P CB 0.081 31.424 31.700 -0.595 0.000 0.807 38 Y N -2.932 117.230 120.300 -0.230 0.000 2.497 38 Y HA 0.112 4.656 4.550 -0.010 0.000 0.265 38 Y C 2.269 178.166 175.900 -0.005 0.000 1.111 38 Y CA -0.321 57.701 58.100 -0.131 0.000 1.288 38 Y CB -0.509 37.824 38.460 -0.211 0.000 1.082 38 Y HN -0.195 nan 8.280 nan 0.000 0.536 39 F N 1.748 121.694 119.950 -0.007 0.000 2.126 39 F HA -0.242 4.282 4.527 -0.005 0.000 0.299 39 F C 2.360 178.240 175.800 0.133 0.000 1.096 39 F CA 1.941 59.972 58.000 0.052 0.000 1.255 39 F CB -0.308 38.715 39.000 0.040 0.000 0.997 39 F HN 0.088 nan 8.300 nan 0.000 0.479 40 E N -0.721 119.542 120.200 0.104 0.000 2.130 40 E HA -0.254 4.091 4.350 -0.008 0.000 0.196 40 E C 1.678 178.269 176.600 -0.015 0.000 0.998 40 E CA 1.573 57.987 56.400 0.023 0.000 0.806 40 E CB 0.003 29.735 29.700 0.053 0.000 0.738 40 E HN 0.450 nan 8.360 nan 0.000 0.459 41 Q N -1.345 118.468 119.800 0.022 0.000 2.317 41 Q HA -0.033 4.302 4.340 -0.008 0.000 0.220 41 Q C 1.411 177.419 176.000 0.014 0.000 0.873 41 Q CA 0.039 55.855 55.803 0.021 0.000 0.936 41 Q CB -0.058 28.709 28.738 0.050 0.000 1.105 41 Q HN 0.371 nan 8.270 nan 0.000 0.520 42 Y N 1.033 121.237 120.300 -0.160 0.000 2.040 42 Y HA -0.317 4.228 4.550 -0.007 0.000 0.275 42 Y C 1.532 177.224 175.900 -0.347 0.000 1.171 42 Y CA 1.803 59.735 58.100 -0.279 0.000 1.123 42 Y CB -0.577 37.634 38.460 -0.415 0.000 0.963 42 Y HN 0.059 nan 8.280 nan 0.000 0.493 43 Y N 0.166 120.255 120.300 -0.353 0.000 2.516 43 Y HA -0.077 4.468 4.550 -0.009 0.000 0.291 43 Y C 2.279 177.980 175.900 -0.332 0.000 1.131 43 Y CA 0.912 58.722 58.100 -0.484 0.000 1.281 43 Y CB -0.104 38.117 38.460 -0.398 0.000 1.013 43 Y HN 0.084 nan 8.280 nan 0.000 0.554 44 K N -0.361 119.981 120.400 -0.096 0.000 2.057 44 K HA -0.156 4.159 4.320 -0.008 0.000 0.207 44 K C 0.021 176.560 176.600 -0.101 0.000 1.049 44 K CA 1.526 57.764 56.287 -0.080 0.000 0.931 44 K CB 0.025 32.495 32.500 -0.050 0.000 0.714 44 K HN 0.058 nan 8.250 nan 0.000 0.440 45 D N -0.513 119.811 120.400 -0.127 0.000 2.323 45 D HA 0.155 4.790 4.640 -0.008 0.000 0.242 45 D C 0.502 176.704 176.300 -0.164 0.000 1.347 45 D CA -0.182 53.746 54.000 -0.121 0.000 0.988 45 D CB 0.698 41.458 40.800 -0.068 0.000 1.314 45 D HN -0.141 nan 8.370 nan 0.000 0.564 46 L N 2.474 123.561 121.223 -0.228 0.000 2.017 46 L HA -0.126 4.209 4.340 -0.008 0.000 0.208 46 L C 2.280 179.087 176.870 -0.105 0.000 1.073 46 L CA 1.025 55.706 54.840 -0.264 0.000 0.745 46 L CB -0.181 41.705 42.059 -0.289 0.000 0.894 46 L HN 0.305 nan 8.230 nan 0.000 0.432 47 K N 0.041 120.399 120.400 -0.069 0.000 2.089 47 K HA -0.279 4.036 4.320 -0.008 0.000 0.210 47 K C 2.212 178.807 176.600 -0.008 0.000 1.048 47 K CA 1.730 58.003 56.287 -0.024 0.000 0.926 47 K CB -0.178 32.306 32.500 -0.027 0.000 0.714 47 K HN 0.192 nan 8.250 nan 0.000 0.448 48 K N -0.026 120.361 120.400 -0.020 0.000 2.116 48 K HA -0.049 4.266 4.320 -0.008 0.000 0.203 48 K C 1.504 178.115 176.600 0.019 0.000 1.052 48 K CA 1.430 57.716 56.287 -0.003 0.000 0.952 48 K CB 0.305 32.801 32.500 -0.006 0.000 0.729 48 K HN 0.132 nan 8.250 nan 0.000 0.446 49 T N -0.032 114.533 114.554 0.018 0.000 3.040 49 T HA 0.023 4.368 4.350 -0.008 0.000 0.252 49 T C 1.840 176.603 174.700 0.105 0.000 1.064 49 T CA 0.197 62.333 62.100 0.060 0.000 1.110 49 T CB 0.186 69.123 68.868 0.114 0.000 0.921 49 T HN -0.100 nan 8.240 nan 0.000 0.480 50 V N 1.843 121.842 119.914 0.142 0.000 2.231 50 V HA -0.232 3.884 4.120 -0.008 0.000 0.250 50 V C 1.989 178.149 176.094 0.110 0.000 1.058 50 V CA 2.080 64.511 62.300 0.220 0.000 1.022 50 V CB -0.822 31.100 31.823 0.165 0.000 0.640 50 V HN 0.436 nan 8.190 nan 0.000 0.445 51 F N 0.878 120.816 119.950 -0.020 0.000 2.043 51 F HA -0.283 4.240 4.527 -0.006 0.000 0.297 51 F C 2.519 178.261 175.800 -0.097 0.000 1.121 51 F CA 2.377 60.351 58.000 -0.045 0.000 1.199 51 F CB -0.293 38.689 39.000 -0.030 0.000 0.968 51 F HN 0.006 nan 8.300 nan 0.000 0.478 52 K N -0.553 119.891 120.400 0.073 0.000 2.044 52 K HA -0.278 4.037 4.320 -0.008 0.000 0.210 52 K C 1.999 178.281 176.600 -0.530 0.000 1.049 52 K CA 2.097 58.244 56.287 -0.233 0.000 0.927 52 K CB -0.425 31.841 32.500 -0.390 0.000 0.713 52 K HN 0.322 nan 8.250 nan 0.000 0.443 53 M N 1.120 120.418 119.600 -0.503 0.000 2.086 53 M HA -0.183 4.292 4.480 -0.008 0.000 0.261 53 M C 1.788 177.990 176.300 -0.164 0.000 1.067 53 M CA 1.731 56.781 55.300 -0.416 0.000 1.116 53 M CB -0.064 32.256 32.600 -0.466 0.000 1.348 53 M HN -0.012 nan 8.290 nan 0.000 0.407 54 Q N -0.323 119.382 119.800 -0.157 0.000 2.230 54 Q HA -0.019 4.316 4.340 -0.008 0.000 0.202 54 Q C 2.182 178.217 176.000 0.060 0.000 0.963 54 Q CA 1.268 57.029 55.803 -0.071 0.000 0.866 54 Q CB -0.454 28.167 28.738 -0.195 0.000 0.931 54 Q HN 0.523 nan 8.270 nan 0.000 0.452 55 I N -0.265 120.259 120.570 -0.078 0.000 2.286 55 I HA -0.242 3.923 4.170 -0.008 0.000 0.245 55 I C 2.202 178.367 176.117 0.079 0.000 1.104 55 I CA 0.868 62.147 61.300 -0.035 0.000 1.397 55 I CB -0.600 37.242 38.000 -0.264 0.000 1.072 55 I HN 0.145 nan 8.210 nan 0.000 0.417 56 Y N 0.466 120.756 120.300 -0.017 0.000 2.151 56 Y HA -0.343 4.203 4.550 -0.007 0.000 0.284 56 Y C 2.460 178.394 175.900 0.058 0.000 1.166 56 Y CA 1.843 59.991 58.100 0.080 0.000 1.163 56 Y CB -0.144 38.439 38.460 0.204 0.000 0.974 56 Y HN 0.043 nan 8.280 nan 0.000 0.511 57 M N -0.002 119.628 119.600 0.049 0.000 2.080 57 M HA -0.228 4.247 4.480 -0.008 0.000 0.260 57 M C 2.299 178.558 176.300 -0.068 0.000 1.068 57 M CA 1.562 56.837 55.300 -0.042 0.000 1.109 57 M CB -1.476 31.120 32.600 -0.007 0.000 1.342 57 M HN 0.403 nan 8.290 nan 0.000 0.405 58 L N -0.631 120.610 121.223 0.029 0.000 2.012 58 L HA -0.249 4.087 4.340 -0.008 0.000 0.210 58 L C 2.467 179.323 176.870 -0.023 0.000 1.073 58 L CA 1.590 56.459 54.840 0.049 0.000 0.748 58 L CB -1.334 40.816 42.059 0.152 0.000 0.891 58 L HN 0.332 nan 8.230 nan 0.000 0.431 59 T N 0.076 114.604 114.554 -0.044 0.000 2.622 59 T HA -0.239 4.107 4.350 -0.008 0.000 0.266 59 T C 2.028 176.638 174.700 -0.151 0.000 1.047 59 T CA 1.534 63.585 62.100 -0.082 0.000 1.159 59 T CB -0.417 68.400 68.868 -0.087 0.000 0.863 59 T HN 0.464 nan 8.240 nan 0.000 0.422 60 A N 1.540 124.179 122.820 -0.302 0.000 1.883 60 A HA -0.163 4.152 4.320 -0.008 0.000 0.217 60 A C 2.316 179.827 177.584 -0.122 0.000 1.186 60 A CA 2.140 54.014 52.037 -0.272 0.000 0.624 60 A CB -0.628 18.099 19.000 -0.454 0.000 0.822 60 A HN 0.319 nan 8.150 nan 0.000 0.444 61 R N 0.122 120.558 120.500 -0.106 0.000 2.120 61 R HA -0.046 4.290 4.340 -0.008 0.000 0.234 61 R C 2.337 178.594 176.300 -0.073 0.000 1.123 61 R CA 1.801 57.864 56.100 -0.063 0.000 0.975 61 R CB -0.488 29.787 30.300 -0.043 0.000 0.866 61 R HN 0.511 nan 8.270 nan 0.000 0.446 62 S N 0.204 115.860 115.700 -0.073 0.000 2.368 62 S HA -0.063 4.402 4.470 -0.008 0.000 0.224 62 S C 1.537 176.104 174.600 -0.056 0.000 1.029 62 S CA 1.164 59.320 58.200 -0.073 0.000 0.988 62 S CB -0.071 63.086 63.200 -0.073 0.000 0.838 62 S HN 0.351 nan 8.310 nan 0.000 0.462 63 K N 1.221 121.598 120.400 -0.039 0.000 2.147 63 K HA -0.045 4.270 4.320 -0.008 0.000 0.205 63 K C 2.219 178.837 176.600 0.030 0.000 1.049 63 K CA 0.929 57.213 56.287 -0.005 0.000 0.936 63 K CB -0.160 32.339 32.500 -0.001 0.000 0.722 63 K HN 0.425 nan 8.250 nan 0.000 0.446 64 Q N 0.517 120.333 119.800 0.025 0.000 2.291 64 Q HA -0.044 4.292 4.340 -0.008 0.000 0.205 64 Q C 2.065 178.000 176.000 -0.108 0.000 0.970 64 Q CA 0.737 56.586 55.803 0.076 0.000 0.876 64 Q CB 0.060 28.824 28.738 0.045 0.000 0.935 64 Q HN 0.367 nan 8.270 nan 0.000 0.455 65 L N 1.191 122.344 121.223 -0.116 0.000 2.131 65 L HA -0.055 4.280 4.340 -0.008 0.000 0.206 65 L C 1.446 178.298 176.870 -0.030 0.000 1.087 65 L CA 0.458 55.227 54.840 -0.118 0.000 0.767 65 L CB -0.522 41.462 42.059 -0.125 0.000 0.917 65 L HN 0.220 nan 8.230 nan 0.000 0.441 74 I N 1.374 121.740 120.570 -0.340 0.000 2.752 74 I HA 0.514 4.679 4.170 -0.008 0.000 0.295 74 I C -0.506 175.548 176.117 -0.105 0.000 1.219 74 I CA -0.760 60.398 61.300 -0.237 0.000 1.030 74 I CB 2.642 40.449 38.000 -0.321 0.000 1.259 74 I HN 0.110 nan 8.210 nan 0.000 0.423 75 I N 4.512 125.039 120.570 -0.071 0.000 2.339 75 I HA 0.321 4.486 4.170 -0.008 0.000 0.290 75 I C -0.900 175.189 176.117 -0.047 0.000 0.994 75 I CA -0.321 61.002 61.300 0.039 0.000 1.191 75 I CB 0.999 39.068 38.000 0.114 0.000 1.343 75 I HN 0.283 nan 8.210 nan 0.000 0.458 76 F N 4.209 124.284 119.950 0.208 0.000 2.371 76 F HA 0.183 4.705 4.527 -0.008 0.000 0.363 76 F C 0.665 176.527 175.800 0.104 0.000 1.122 76 F CA -0.574 57.537 58.000 0.184 0.000 1.129 76 F CB 0.527 39.600 39.000 0.121 0.000 1.173 76 F HN 0.403 nan 8.300 nan 0.000 0.489 77 D N 5.615 126.172 120.400 0.260 0.000 2.453 77 D HA 0.210 4.845 4.640 -0.008 0.000 0.223 77 D C 0.218 176.604 176.300 0.143 0.000 1.183 77 D CA 0.004 54.101 54.000 0.162 0.000 0.933 77 D CB 0.024 40.894 40.800 0.117 0.000 1.038 77 D HN 0.623 nan 8.370 nan 0.000 0.513 78 R N 1.227 121.799 120.500 0.121 0.000 0.993 78 R HA -0.170 4.165 4.340 -0.008 0.000 0.431 78 R C -1.137 175.208 176.300 0.076 0.000 1.365 78 R CA 0.933 57.082 56.100 0.080 0.000 1.251 78 R CB -1.379 28.956 30.300 0.059 0.000 3.538 78 R HN 0.490 nan 8.270 nan 0.000 0.512 79 T N 1.238 115.796 114.554 0.007 0.000 2.927 79 T HA 0.530 4.875 4.350 -0.008 0.000 0.286 79 T C 0.705 175.400 174.700 -0.009 0.000 1.040 79 T CA -0.630 61.446 62.100 -0.039 0.000 1.010 79 T CB 1.262 70.030 68.868 -0.167 0.000 1.177 79 T HN 0.478 nan 8.240 nan 0.000 0.546 80 L N 0.414 121.645 121.223 0.014 0.000 2.291 80 L HA 0.269 4.604 4.340 -0.008 0.000 0.214 80 L C 2.127 179.050 176.870 0.088 0.000 1.120 80 L CA 1.152 56.024 54.840 0.053 0.000 0.799 80 L CB -1.351 40.743 42.059 0.058 0.000 0.925 80 L HN 0.763 nan 8.230 nan 0.000 0.446 81 L N -1.132 120.131 121.223 0.065 0.000 2.191 81 L HA -0.198 4.137 4.340 -0.008 0.000 0.212 81 L C 2.160 178.884 176.870 -0.243 0.000 1.103 81 L CA 1.167 56.024 54.840 0.028 0.000 0.769 81 L CB -0.451 41.614 42.059 0.009 0.000 0.908 81 L HN 0.326 nan 8.230 nan 0.000 0.438 82 E N -0.470 119.598 120.200 -0.220 0.000 2.250 82 E HA -0.121 4.224 4.350 -0.008 0.000 0.192 82 E C 1.560 178.105 176.600 -0.091 0.000 0.986 82 E CA 0.290 56.494 56.400 -0.327 0.000 0.849 82 E CB 0.133 29.715 29.700 -0.198 0.000 0.797 82 E HN 0.418 nan 8.360 nan 0.000 0.482 83 D N 1.003 121.387 120.400 -0.026 0.000 2.116 83 D HA -0.137 4.499 4.640 -0.008 0.000 0.193 83 D C -0.878 175.474 176.300 0.086 0.000 0.998 83 D CA 1.223 55.255 54.000 0.052 0.000 0.836 83 D CB -1.511 39.310 40.800 0.035 0.000 0.951 83 D HN 0.202 nan 8.370 nan 0.000 0.449 84 P HA -0.057 nan 4.420 nan 0.000 0.221 84 P C 1.683 178.985 177.300 0.004 0.000 1.145 84 P CA 0.629 63.717 63.100 -0.021 0.000 0.795 84 P CB -0.096 31.446 31.700 -0.262 0.000 0.775 85 I N -2.217 118.303 120.570 -0.082 0.000 2.226 85 I HA -0.252 3.913 4.170 -0.008 0.000 0.245 85 I C 1.909 177.948 176.117 -0.129 0.000 1.100 85 I CA 1.530 62.718 61.300 -0.188 0.000 1.374 85 I CB -0.649 37.007 38.000 -0.574 0.000 1.057 85 I HN -0.114 nan 8.210 nan 0.000 0.413 86 F N -0.191 119.719 119.950 -0.067 0.000 2.234 86 F HA -0.210 4.312 4.527 -0.009 0.000 0.299 86 F C 2.456 178.261 175.800 0.008 0.000 1.087 86 F CA 1.218 59.232 58.000 0.023 0.000 1.340 86 F CB -0.469 38.586 39.000 0.092 0.000 1.031 86 F HN 0.054 nan 8.300 nan 0.000 0.500 87 M N 0.673 120.322 119.600 0.082 0.000 2.156 87 M HA -0.121 4.355 4.480 -0.008 0.000 0.264 87 M C 2.158 178.551 176.300 0.154 0.000 1.067 87 M CA 1.603 56.884 55.300 -0.031 0.000 1.131 87 M CB -0.377 31.908 32.600 -0.524 0.000 1.368 87 M HN -0.088 nan 8.290 nan 0.000 0.416 88 K N -0.393 120.122 120.400 0.192 0.000 2.063 88 K HA -0.076 4.239 4.320 -0.008 0.000 0.208 88 K C 1.547 178.164 176.600 0.028 0.000 1.048 88 K CA 1.986 58.361 56.287 0.147 0.000 0.928 88 K CB -0.867 31.730 32.500 0.163 0.000 0.713 88 K HN 0.276 nan 8.250 nan 0.000 0.442 89 V N 1.804 121.704 119.914 -0.023 0.000 2.343 89 V HA -0.233 3.882 4.120 -0.008 0.000 0.247 89 V C 2.049 178.120 176.094 -0.040 0.000 1.051 89 V CA 2.066 64.307 62.300 -0.098 0.000 1.036 89 V CB -0.621 31.055 31.823 -0.245 0.000 0.654 89 V HN 0.436 nan 8.190 nan 0.000 0.451 90 N N -0.906 117.828 118.700 0.055 0.000 2.331 90 N HA -0.155 4.580 4.740 -0.008 0.000 0.180 90 N C 1.811 177.362 175.510 0.067 0.000 1.019 90 N CA 1.362 54.469 53.050 0.096 0.000 0.881 90 N CB -0.174 38.406 38.487 0.155 0.000 0.972 90 N HN 0.658 nan 8.380 nan 0.000 0.435 91 Y N 2.184 122.421 120.300 -0.105 0.000 2.242 91 Y HA -0.109 4.436 4.550 -0.009 0.000 0.291 91 Y C 1.580 177.369 175.900 -0.186 0.000 1.137 91 Y CA 1.351 59.328 58.100 -0.205 0.000 1.181 91 Y CB -0.246 37.877 38.460 -0.562 0.000 0.989 91 Y HN -0.103 nan 8.280 nan 0.000 0.527 92 D N 0.235 120.473 120.400 -0.269 0.000 2.178 92 D HA -0.109 4.526 4.640 -0.008 0.000 0.201 92 D C 1.482 177.649 176.300 -0.221 0.000 0.980 92 D CA 1.385 55.206 54.000 -0.298 0.000 0.842 92 D CB -0.132 40.570 40.800 -0.164 0.000 0.948 92 D HN 0.409 nan 8.370 nan 0.000 0.472 93 L N 0.268 121.406 121.223 -0.141 0.000 2.700 93 L HA 0.160 4.495 4.340 -0.008 0.000 0.234 93 L C 0.071 176.893 176.870 -0.081 0.000 1.156 93 L CA -0.098 54.689 54.840 -0.088 0.000 0.946 93 L CB -0.081 41.961 42.059 -0.028 0.000 1.216 93 L HN -0.045 nan 8.230 nan 0.000 0.493 94 N N 0.462 119.088 118.700 -0.122 0.000 2.741 94 N HA -0.213 4.522 4.740 -0.008 0.000 0.250 94 N C 0.473 175.966 175.510 -0.027 0.000 1.115 94 N CA 0.746 53.742 53.050 -0.089 0.000 0.724 94 N CB -1.114 37.319 38.487 -0.089 0.000 1.090 94 N HN 0.418 nan 8.380 nan 0.000 0.558 95 N N 0.085 118.785 118.700 -0.001 0.000 2.422 95 N HA 0.068 4.803 4.740 -0.008 0.000 0.181 95 N C 0.285 175.833 175.510 0.063 0.000 1.080 95 N CA 0.573 53.636 53.050 0.021 0.000 0.893 95 N CB 0.773 39.275 38.487 0.025 0.000 0.973 95 N HN 0.137 nan 8.380 nan 0.000 0.456 96 V N 1.547 121.524 119.914 0.104 0.000 2.760 96 V HA 0.173 4.289 4.120 -0.008 0.000 0.309 96 V C -0.636 175.591 176.094 0.223 0.000 1.077 96 V CA -1.267 61.138 62.300 0.175 0.000 0.910 96 V CB 2.327 34.297 31.823 0.245 0.000 1.008 96 V HN 0.075 nan 8.190 nan 0.000 0.424 97 D N 2.499 123.015 120.400 0.194 0.000 2.411 97 D HA 0.191 4.826 4.640 -0.008 0.000 0.251 97 D C 0.999 177.484 176.300 0.309 0.000 1.201 97 D CA -0.502 53.624 54.000 0.210 0.000 0.996 97 D CB 0.813 41.681 40.800 0.113 0.000 1.101 97 D HN 0.399 nan 8.370 nan 0.000 0.504 98 Q N -0.148 119.836 119.800 0.307 0.000 2.077 98 Q HA -0.173 4.162 4.340 -0.008 0.000 0.206 98 Q C 1.797 177.899 176.000 0.170 0.000 0.989 98 Q CA 2.647 58.610 55.803 0.267 0.000 0.853 98 Q CB -0.860 28.014 28.738 0.226 0.000 0.907 98 Q HN 0.660 nan 8.270 nan 0.000 0.418 99 T N 0.863 115.497 114.554 0.134 0.000 2.674 99 T HA -0.130 4.215 4.350 -0.008 0.000 0.265 99 T C 1.146 175.915 174.700 0.114 0.000 1.039 99 T CA 1.413 63.571 62.100 0.096 0.000 1.150 99 T CB -0.499 68.401 68.868 0.054 0.000 0.864 99 T HN 0.378 nan 8.240 nan 0.000 0.427 100 D N -0.014 120.462 120.400 0.126 0.000 2.149 100 D HA -0.077 4.559 4.640 -0.008 0.000 0.198 100 D C 1.674 178.176 176.300 0.335 0.000 0.990 100 D CA 0.880 54.999 54.000 0.200 0.000 0.839 100 D CB -0.401 40.495 40.800 0.159 0.000 0.948 100 D HN 0.419 nan 8.370 nan 0.000 0.460 101 Y N 1.724 122.085 120.300 0.102 0.000 2.163 101 Y HA -0.148 4.397 4.550 -0.009 0.000 0.288 101 Y C 1.818 177.751 175.900 0.054 0.000 1.136 101 Y CA 1.577 59.673 58.100 -0.007 0.000 1.147 101 Y CB -0.494 37.729 38.460 -0.394 0.000 0.987 101 Y HN -0.029 nan 8.280 nan 0.000 0.509 102 N N -1.033 117.683 118.700 0.026 0.000 2.061 102 N HA -0.228 4.507 4.740 -0.008 0.000 0.193 102 N C 1.643 177.185 175.510 0.053 0.000 1.030 102 N CA 2.037 55.086 53.050 -0.002 0.000 0.856 102 N CB -0.344 38.176 38.487 0.055 0.000 1.023 102 N HN 0.312 nan 8.380 nan 0.000 0.424 103 T N 0.318 114.954 114.554 0.138 0.000 2.607 103 T HA -0.249 4.096 4.350 -0.008 0.000 0.267 103 T C 1.647 176.497 174.700 0.250 0.000 1.049 103 T CA 1.481 63.700 62.100 0.200 0.000 1.162 103 T CB -0.687 68.339 68.868 0.264 0.000 0.863 103 T HN 0.352 nan 8.240 nan 0.000 0.424 104 Y N 1.372 121.746 120.300 0.124 0.000 2.128 104 Y HA -0.168 4.378 4.550 -0.007 0.000 0.284 104 Y C 2.196 178.183 175.900 0.145 0.000 1.154 104 Y CA 1.188 59.347 58.100 0.100 0.000 1.149 104 Y CB -0.328 38.090 38.460 -0.069 0.000 0.976 104 Y HN 0.073 nan 8.280 nan 0.000 0.505 105 I N 0.629 121.243 120.570 0.074 0.000 2.179 105 I HA -0.293 3.872 4.170 -0.008 0.000 0.242 105 I C 2.142 178.263 176.117 0.007 0.000 1.088 105 I CA 2.011 63.281 61.300 -0.049 0.000 1.357 105 I CB -1.340 36.485 38.000 -0.291 0.000 1.051 105 I HN 0.350 nan 8.210 nan 0.000 0.409 106 D N 0.456 120.871 120.400 0.024 0.000 2.097 106 D HA -0.264 4.371 4.640 -0.008 0.000 0.195 106 D C 2.184 178.495 176.300 0.019 0.000 0.989 106 D CA 1.112 55.128 54.000 0.027 0.000 0.827 106 D CB -0.273 40.557 40.800 0.051 0.000 0.966 106 D HN 0.265 nan 8.370 nan 0.000 0.456 107 F N -0.052 119.850 119.950 -0.081 0.000 2.161 107 F HA -0.232 4.291 4.527 -0.005 0.000 0.300 107 F C 2.029 177.728 175.800 -0.169 0.000 1.089 107 F CA 1.291 59.226 58.000 -0.110 0.000 1.282 107 F CB -0.703 38.239 39.000 -0.095 0.000 1.010 107 F HN 0.062 nan 8.300 nan 0.000 0.485 108 Y N 1.555 121.514 120.300 -0.569 0.000 2.224 108 Y HA -0.185 4.360 4.550 -0.008 0.000 0.289 108 Y C 2.124 177.775 175.900 -0.416 0.000 1.146 108 Y CA 2.204 59.918 58.100 -0.643 0.000 1.182 108 Y CB -0.767 37.361 38.460 -0.553 0.000 0.983 108 Y HN 0.123 nan 8.280 nan 0.000 0.524 109 N N -0.293 118.190 118.700 -0.362 0.000 2.368 109 N HA -0.094 4.641 4.740 -0.008 0.000 0.176 109 N C 0.732 176.065 175.510 -0.296 0.000 1.021 109 N CA 0.877 53.715 53.050 -0.353 0.000 0.888 109 N CB -0.124 38.272 38.487 -0.151 0.000 0.995 109 N HN 0.457 nan 8.380 nan 0.000 0.437 110 N N 0.178 118.728 118.700 -0.250 0.000 2.236 110 N HA 0.098 4.833 4.740 -0.008 0.000 0.196 110 N C 1.100 176.484 175.510 -0.210 0.000 1.114 110 N CA 0.210 53.152 53.050 -0.180 0.000 0.859 110 N CB 1.328 39.759 38.487 -0.094 0.000 0.982 110 N HN 0.029 nan 8.380 nan 0.000 0.493 111 V N -0.841 118.861 119.914 -0.354 0.000 3.161 111 V HA 0.068 4.183 4.120 -0.008 0.000 0.221 111 V C 2.042 177.881 176.094 -0.426 0.000 1.296 111 V CA 0.227 62.311 62.300 -0.361 0.000 1.306 111 V CB 0.110 31.698 31.823 -0.392 0.000 1.171 111 V HN -0.170 nan 8.190 nan 0.000 0.513 112 V N 0.448 119.977 119.914 -0.642 0.000 2.239 112 V HA -0.044 4.071 4.120 -0.008 0.000 0.242 112 V C 1.539 177.378 176.094 -0.425 0.000 1.038 112 V CA 1.079 63.073 62.300 -0.509 0.000 1.002 112 V CB -0.318 31.184 31.823 -0.536 0.000 0.641 112 V HN 0.278 nan 8.190 nan 0.000 0.449 123 L N 1.458 122.493 121.223 -0.314 0.000 3.693 123 L HA 0.235 4.570 4.340 -0.008 0.000 0.357 123 L C -0.518 175.854 176.870 -0.829 0.000 1.330 123 L CA -0.117 54.416 54.840 -0.512 0.000 1.046 123 L CB 1.556 43.453 42.059 -0.270 0.000 1.407 123 L HN 0.365 nan 8.230 nan 0.000 0.614 124 S N 0.392 115.722 115.700 -0.616 0.000 2.523 124 S HA 0.624 5.089 4.470 -0.008 0.000 0.275 124 S C -0.635 173.609 174.600 -0.595 0.000 1.281 124 S CA -0.060 57.864 58.200 -0.461 0.000 1.050 124 S CB 0.272 63.356 63.200 -0.194 0.000 0.937 124 S HN 0.152 nan 8.310 nan 0.000 0.492 125 F N 2.306 122.291 119.950 0.058 0.000 2.551 125 F HA 0.390 4.912 4.527 -0.008 0.000 0.316 125 F C 0.893 176.746 175.800 0.088 0.000 1.089 125 F CA -1.009 57.040 58.000 0.082 0.000 0.915 125 F CB 1.595 40.623 39.000 0.047 0.000 1.186 125 F HN 0.421 nan 8.300 nan 0.000 0.456 126 D N 1.431 122.004 120.400 0.288 0.000 2.269 126 D HA 0.083 4.718 4.640 -0.008 0.000 0.208 126 D C -0.017 176.390 176.300 0.178 0.000 0.963 126 D CA 1.426 55.539 54.000 0.189 0.000 0.864 126 D CB 0.642 41.539 40.800 0.162 0.000 0.936 126 D HN 0.369 nan 8.370 nan 0.000 0.505 127 I N -0.297 120.399 120.570 0.209 0.000 2.753 127 I HA 0.130 4.295 4.170 -0.008 0.000 0.291 127 I C -1.884 174.294 176.117 0.101 0.000 1.425 127 I CA -0.664 60.731 61.300 0.158 0.000 1.039 127 I CB 2.088 40.177 38.000 0.148 0.000 1.349 127 I HN -0.455 nan 8.210 nan 0.000 0.430 128 V N 8.078 127.992 119.914 0.000 0.000 2.326 128 V HA 0.420 4.535 4.120 -0.008 0.000 0.281 128 V C 0.141 176.283 176.094 0.081 0.000 1.015 128 V CA -0.400 61.802 62.300 -0.164 0.000 0.823 128 V CB 1.208 32.627 31.823 -0.673 0.000 1.009 128 V HN 0.433 nan 8.190 nan 0.000 0.436 129 I N 5.543 126.223 120.570 0.184 0.000 2.308 129 I HA 0.186 4.351 4.170 -0.008 0.000 0.293 129 I C -0.452 175.877 176.117 0.354 0.000 1.078 129 I CA -0.396 61.075 61.300 0.284 0.000 1.292 129 I CB 0.348 38.509 38.000 0.269 0.000 1.423 129 I HN 0.558 nan 8.210 nan 0.000 0.493 130 Y N 8.269 128.680 120.300 0.186 0.000 2.535 130 Y HA 0.323 4.868 4.550 -0.008 0.000 0.349 130 Y C -0.232 175.693 175.900 0.042 0.000 0.992 130 Y CA -1.285 56.954 58.100 0.232 0.000 1.248 130 Y CB 0.415 38.925 38.460 0.082 0.000 1.124 130 Y HN 0.385 nan 8.280 nan 0.000 0.520 131 L N 8.092 129.422 121.223 0.177 0.000 2.395 131 L HA 0.282 4.617 4.340 -0.008 0.000 0.268 131 L C 0.746 177.434 176.870 -0.304 0.000 1.223 131 L CA -0.026 54.758 54.840 -0.094 0.000 1.093 131 L CB -0.176 41.874 42.059 -0.015 0.000 1.349 131 L HN 0.483 nan 8.230 nan 0.000 0.427 132 R N 2.496 122.565 120.500 -0.718 0.000 2.347 132 R HA 0.469 4.804 4.340 -0.008 0.000 0.304 132 R C -1.126 174.956 176.300 -0.363 0.000 1.072 132 R CA -0.119 55.498 56.100 -0.805 0.000 0.980 132 R CB 1.272 30.960 30.300 -1.020 0.000 0.986 132 R HN 0.327 nan 8.270 nan 0.000 0.448 133 V N 3.889 123.665 119.914 -0.230 0.000 2.971 133 V HA 0.319 4.434 4.120 -0.008 0.000 0.309 133 V C -0.667 175.367 176.094 -0.101 0.000 1.130 133 V CA -0.541 61.668 62.300 -0.151 0.000 0.964 133 V CB 2.559 34.299 31.823 -0.139 0.000 1.029 133 V HN 1.059 nan 8.190 nan 0.000 0.427 134 S N 3.318 118.969 115.700 -0.082 0.000 2.585 134 S HA 0.184 4.649 4.470 -0.008 0.000 0.273 134 S C 1.042 175.613 174.600 -0.048 0.000 1.339 134 S CA 0.443 58.613 58.200 -0.051 0.000 1.028 134 S CB 1.275 64.449 63.200 -0.043 0.000 0.906 134 S HN 0.886 nan 8.310 nan 0.000 0.528 135 T N 1.893 116.435 114.554 -0.019 0.000 2.788 135 T HA -0.079 4.266 4.350 -0.008 0.000 0.268 135 T C 1.710 176.395 174.700 -0.025 0.000 1.044 135 T CA 1.345 63.441 62.100 -0.006 0.000 1.139 135 T CB -0.306 68.590 68.868 0.047 0.000 0.867 135 T HN 0.631 nan 8.240 nan 0.000 0.454 136 K N 0.593 120.983 120.400 -0.018 0.000 2.020 136 K HA -0.144 4.172 4.320 -0.008 0.000 0.212 136 K C 2.588 179.158 176.600 -0.051 0.000 1.050 136 K CA 1.817 58.090 56.287 -0.024 0.000 0.929 136 K CB -0.442 32.048 32.500 -0.017 0.000 0.714 136 K HN 0.281 nan 8.250 nan 0.000 0.443 137 T N 0.869 115.387 114.554 -0.060 0.000 2.746 137 T HA -0.161 4.185 4.350 -0.008 0.000 0.267 137 T C 1.908 176.543 174.700 -0.108 0.000 1.039 137 T CA 1.365 63.420 62.100 -0.076 0.000 1.142 137 T CB -0.297 68.527 68.868 -0.073 0.000 0.866 137 T HN 0.357 nan 8.240 nan 0.000 0.444 138 A N 1.231 123.973 122.820 -0.131 0.000 1.883 138 A HA -0.079 4.236 4.320 -0.008 0.000 0.217 138 A C 2.302 179.718 177.584 -0.280 0.000 1.186 138 A CA 1.437 53.354 52.037 -0.201 0.000 0.624 138 A CB -0.875 18.000 19.000 -0.208 0.000 0.822 138 A HN 0.525 nan 8.150 nan 0.000 0.444 139 I N 0.385 120.808 120.570 -0.246 0.000 2.179 139 I HA -0.262 3.903 4.170 -0.008 0.000 0.242 139 I C 2.920 178.940 176.117 -0.163 0.000 1.088 139 I CA 1.707 62.855 61.300 -0.253 0.000 1.357 139 I CB -0.231 37.713 38.000 -0.094 0.000 1.051 139 I HN 0.534 nan 8.210 nan 0.000 0.409 140 S N 0.906 116.541 115.700 -0.108 0.000 2.402 140 S HA -0.135 4.330 4.470 -0.008 0.000 0.229 140 S C 2.123 176.672 174.600 -0.085 0.000 1.021 140 S CA 0.683 58.838 58.200 -0.075 0.000 0.974 140 S CB -0.339 62.829 63.200 -0.053 0.000 0.800 140 S HN 0.364 nan 8.310 nan 0.000 0.484 141 R N 0.371 120.805 120.500 -0.111 0.000 2.092 141 R HA 0.156 4.492 4.340 -0.008 0.000 0.231 141 R C 2.247 178.477 176.300 -0.117 0.000 1.119 141 R CA 1.544 57.580 56.100 -0.106 0.000 0.970 141 R CB -0.545 29.686 30.300 -0.115 0.000 0.864 141 R HN 0.468 nan 8.270 nan 0.000 0.440 142 I N 1.034 121.496 120.570 -0.180 0.000 2.179 142 I HA -0.293 3.872 4.170 -0.008 0.000 0.242 142 I C 2.180 178.244 176.117 -0.087 0.000 1.088 142 I CA 1.513 62.703 61.300 -0.183 0.000 1.357 142 I CB -0.138 37.636 38.000 -0.377 0.000 1.051 142 I HN 0.089 nan 8.210 nan 0.000 0.409 143 K N 0.678 121.034 120.400 -0.074 0.000 2.026 143 K HA -0.253 4.062 4.320 -0.008 0.000 0.208 143 K C 2.147 178.733 176.600 -0.023 0.000 1.048 143 K CA 1.591 57.860 56.287 -0.031 0.000 0.929 143 K CB -0.188 32.298 32.500 -0.023 0.000 0.713 143 K HN 0.154 nan 8.250 nan 0.000 0.439 144 K N 1.458 121.838 120.400 -0.033 0.000 2.032 144 K HA -0.225 4.090 4.320 -0.008 0.000 0.209 144 K C 2.228 178.818 176.600 -0.016 0.000 1.048 144 K CA 1.630 57.902 56.287 -0.024 0.000 0.927 144 K CB -0.091 32.390 32.500 -0.031 0.000 0.712 144 K HN -0.029 nan 8.250 nan 0.000 0.441 145 R N -0.449 120.038 120.500 -0.020 0.000 2.091 145 R HA -0.119 4.217 4.340 -0.008 0.000 0.238 145 R C 0.995 177.302 176.300 0.013 0.000 1.136 145 R CA 1.778 57.875 56.100 -0.005 0.000 0.959 145 R CB -0.407 29.888 30.300 -0.009 0.000 0.856 145 R HN 0.551 nan 8.270 nan 0.000 0.437 146 G N 0.548 109.356 108.800 0.014 0.000 2.147 146 G HA2 -0.326 3.629 3.960 -0.008 0.000 0.244 146 G HA3 -0.326 3.629 3.960 -0.008 0.000 0.244 146 G C -0.362 174.568 174.900 0.051 0.000 1.005 146 G CA 0.361 45.476 45.100 0.026 0.000 0.713 146 G HN 0.368 nan 8.290 nan 0.000 0.515 147 R N 1.063 121.610 120.500 0.079 0.000 2.507 147 R HA 0.328 4.664 4.340 -0.008 0.000 0.341 147 R C 2.194 178.551 176.300 0.095 0.000 0.960 147 R CA 0.700 56.880 56.100 0.134 0.000 1.032 147 R CB 0.293 30.738 30.300 0.241 0.000 0.933 147 R HN 0.559 nan 8.270 nan 0.000 0.418 148 S N 2.427 118.171 115.700 0.075 0.000 2.389 148 S HA -0.304 4.161 4.470 -0.008 0.000 0.231 148 S C 1.271 175.874 174.600 0.005 0.000 1.052 148 S CA 1.654 59.876 58.200 0.037 0.000 1.053 148 S CB -0.190 63.031 63.200 0.036 0.000 0.886 148 S HN 0.645 nan 8.310 nan 0.000 0.456 149 E N 1.626 121.826 120.200 0.001 0.000 2.077 149 E HA -0.093 4.253 4.350 -0.008 0.000 0.193 149 E C 2.197 178.687 176.600 -0.183 0.000 0.989 149 E CA 1.553 57.901 56.400 -0.087 0.000 0.800 149 E CB -0.307 29.215 29.700 -0.296 0.000 0.746 149 E HN 0.746 nan 8.360 nan 0.000 0.452 150 E N -0.107 120.011 120.200 -0.137 0.000 2.274 150 E HA -0.104 4.241 4.350 -0.008 0.000 0.194 150 E C 1.474 178.047 176.600 -0.045 0.000 0.996 150 E CA 0.238 56.518 56.400 -0.200 0.000 0.840 150 E CB 0.052 29.829 29.700 0.128 0.000 0.772 150 E HN 0.093 nan 8.360 nan 0.000 0.491 151 L N 0.548 121.761 121.223 -0.017 0.000 2.275 151 L HA -0.143 4.192 4.340 -0.008 0.000 0.215 151 L C 1.907 178.760 176.870 -0.027 0.000 1.119 151 L CA 1.310 56.158 54.840 0.014 0.000 0.790 151 L CB -0.398 41.668 42.059 0.011 0.000 0.919 151 L HN 0.182 nan 8.230 nan 0.000 0.443 152 L N -0.982 120.181 121.223 -0.100 0.000 2.023 152 L HA -0.047 4.288 4.340 -0.008 0.000 0.205 152 L C 1.008 177.790 176.870 -0.147 0.000 1.073 152 L CA 0.146 54.922 54.840 -0.107 0.000 0.745 152 L CB -0.474 41.525 42.059 -0.099 0.000 0.900 152 L HN 0.176 nan 8.230 nan 0.000 0.435 153 I N -0.953 119.456 120.570 -0.270 0.000 2.882 153 I HA 0.420 4.585 4.170 -0.008 0.000 0.286 153 I C 0.802 176.772 176.117 -0.244 0.000 1.139 153 I CA -0.251 60.852 61.300 -0.328 0.000 1.379 153 I CB -0.187 37.454 38.000 -0.599 0.000 1.410 153 I HN -0.107 nan 8.210 nan 0.000 0.594 154 G N 1.970 110.654 108.800 -0.194 0.000 2.543 154 G HA2 0.290 4.246 3.960 -0.008 0.000 0.290 154 G HA3 0.290 4.246 3.960 -0.008 0.000 0.290 154 G C 0.486 175.342 174.900 -0.075 0.000 1.310 154 G CA -0.437 44.612 45.100 -0.085 0.000 1.025 154 G HN 0.741 nan 8.290 nan 0.000 0.502 155 E N 0.003 120.234 120.200 0.050 0.000 2.153 155 E HA -0.168 4.178 4.350 -0.008 0.000 0.194 155 E C 2.240 178.893 176.600 0.088 0.000 0.988 155 E CA 1.486 57.974 56.400 0.146 0.000 0.811 155 E CB -0.277 29.500 29.700 0.127 0.000 0.746 155 E HN 0.871 nan 8.360 nan 0.000 0.466 156 E N 0.554 120.768 120.200 0.025 0.000 2.085 156 E HA -0.270 4.075 4.350 -0.008 0.000 0.194 156 E C 2.110 178.704 176.600 -0.010 0.000 0.994 156 E CA 1.206 57.611 56.400 0.009 0.000 0.801 156 E CB -0.760 28.936 29.700 -0.007 0.000 0.743 156 E HN 0.306 nan 8.360 nan 0.000 0.453 157 Y N 0.435 120.617 120.300 -0.196 0.000 2.097 157 Y HA -0.230 4.316 4.550 -0.007 0.000 0.282 157 Y C 1.860 177.665 175.900 -0.159 0.000 1.152 157 Y CA 2.151 60.083 58.100 -0.280 0.000 1.136 157 Y CB -0.492 37.643 38.460 -0.542 0.000 0.975 157 Y HN 0.109 nan 8.280 nan 0.000 0.498 158 W N 0.187 121.555 121.300 0.114 0.000 2.338 158 W HA -0.201 4.456 4.660 -0.004 0.000 0.304 158 W C 2.464 178.952 176.519 -0.052 0.000 1.212 158 W CA 0.955 58.317 57.345 0.028 0.000 1.264 158 W CB -0.441 29.061 29.460 0.069 0.000 1.142 158 W HN 0.112 nan 8.180 nan 0.000 0.512 159 E N 0.239 120.544 120.200 0.174 0.000 2.106 159 E HA -0.150 4.195 4.350 -0.008 0.000 0.192 159 E C 1.918 178.527 176.600 0.016 0.000 0.984 159 E CA 2.116 58.566 56.400 0.083 0.000 0.806 159 E CB -0.476 29.262 29.700 0.064 0.000 0.750 159 E HN 0.011 nan 8.360 nan 0.000 0.458 160 T N 0.878 115.402 114.554 -0.051 0.000 2.737 160 T HA -0.122 4.223 4.350 -0.008 0.000 0.265 160 T C 1.693 176.317 174.700 -0.126 0.000 1.038 160 T CA 1.143 63.181 62.100 -0.104 0.000 1.144 160 T CB -0.373 68.396 68.868 -0.165 0.000 0.866 160 T HN 0.138 nan 8.240 nan 0.000 0.434 161 L N 2.042 123.148 121.223 -0.195 0.000 2.017 161 L HA -0.045 4.290 4.340 -0.008 0.000 0.208 161 L C 2.126 179.008 176.870 0.020 0.000 1.073 161 L CA 1.685 56.416 54.840 -0.180 0.000 0.745 161 L CB -0.860 41.058 42.059 -0.235 0.000 0.894 161 L HN 0.094 nan 8.230 nan 0.000 0.432 162 N N -0.025 118.710 118.700 0.058 0.000 2.069 162 N HA -0.217 4.518 4.740 -0.008 0.000 0.191 162 N C 1.856 177.448 175.510 0.136 0.000 1.031 162 N CA 1.603 54.714 53.050 0.102 0.000 0.852 162 N CB -0.085 38.444 38.487 0.069 0.000 1.018 162 N HN 0.366 nan 8.380 nan 0.000 0.423 163 K N 0.105 120.553 120.400 0.080 0.000 2.103 163 K HA -0.032 4.284 4.320 -0.008 0.000 0.207 163 K C 1.708 178.359 176.600 0.084 0.000 1.048 163 K CA 0.920 57.252 56.287 0.075 0.000 0.930 163 K CB -0.099 32.422 32.500 0.034 0.000 0.716 163 K HN 0.325 nan 8.250 nan 0.000 0.444 164 N N -0.312 118.417 118.700 0.048 0.000 2.270 164 N HA -0.122 4.613 4.740 -0.008 0.000 0.181 164 N C 1.713 177.249 175.510 0.042 0.000 1.016 164 N CA 0.985 54.047 53.050 0.019 0.000 0.870 164 N CB -0.009 38.434 38.487 -0.072 0.000 0.979 164 N HN 0.203 nan 8.380 nan 0.000 0.431 165 Y N 1.527 121.821 120.300 -0.009 0.000 2.181 165 Y HA -0.182 4.363 4.550 -0.009 0.000 0.288 165 Y C 2.535 178.519 175.900 0.140 0.000 1.146 165 Y CA 1.313 59.423 58.100 0.016 0.000 1.164 165 Y CB -0.026 38.401 38.460 -0.055 0.000 0.982 165 Y HN 0.033 nan 8.280 nan 0.000 0.515 166 E N 0.323 120.721 120.200 0.330 0.000 2.072 166 E HA -0.206 4.140 4.350 -0.008 0.000 0.191 166 E C 1.981 178.730 176.600 0.248 0.000 0.985 166 E CA 1.375 57.974 56.400 0.332 0.000 0.801 166 E CB -0.094 29.770 29.700 0.274 0.000 0.750 166 E HN 0.306 nan 8.360 nan 0.000 0.452 167 E N -0.624 119.679 120.200 0.172 0.000 2.106 167 E HA -0.125 4.220 4.350 -0.008 0.000 0.192 167 E C 1.751 178.406 176.600 0.092 0.000 0.984 167 E CA 0.931 57.393 56.400 0.104 0.000 0.806 167 E CB -0.551 29.197 29.700 0.080 0.000 0.750 167 E HN 0.373 nan 8.360 nan 0.000 0.458 168 F N -0.085 119.875 119.950 0.016 0.000 2.095 168 F HA -0.255 4.268 4.527 -0.008 0.000 0.298 168 F C 2.167 177.958 175.800 -0.015 0.000 1.104 168 F CA 1.943 59.958 58.000 0.024 0.000 1.232 168 F CB -0.613 38.407 39.000 0.033 0.000 0.987 168 F HN 0.208 nan 8.300 nan 0.000 0.475 169 Y N 1.447 121.745 120.300 -0.005 0.000 2.128 169 Y HA -0.248 4.297 4.550 -0.008 0.000 0.284 169 Y C 2.256 177.881 175.900 -0.458 0.000 1.154 169 Y CA 2.260 60.077 58.100 -0.473 0.000 1.149 169 Y CB -0.697 37.417 38.460 -0.577 0.000 0.976 169 Y HN 0.034 nan 8.280 nan 0.000 0.505 170 K N -0.179 119.933 120.400 -0.481 0.000 2.148 170 K HA -0.183 4.133 4.320 -0.008 0.000 0.204 170 K C 2.084 178.439 176.600 -0.408 0.000 1.050 170 K CA 1.755 57.737 56.287 -0.507 0.000 0.942 170 K CB -0.185 32.205 32.500 -0.184 0.000 0.724 170 K HN 0.527 nan 8.250 nan 0.000 0.446 171 Q N 0.074 119.688 119.800 -0.309 0.000 2.245 171 Q HA 0.009 4.344 4.340 -0.008 0.000 0.201 171 Q C 1.035 176.882 176.000 -0.255 0.000 0.955 171 Q CA 0.728 56.392 55.803 -0.231 0.000 0.870 171 Q CB 0.246 28.874 28.738 -0.184 0.000 0.945 171 Q HN 0.320 nan 8.270 nan 0.000 0.461 172 N N -0.266 118.218 118.700 -0.361 0.000 2.187 172 N HA 0.017 4.752 4.740 -0.008 0.000 0.212 172 N C 1.280 176.797 175.510 0.011 0.000 1.152 172 N CA 0.088 53.058 53.050 -0.133 0.000 0.872 172 N CB 1.076 39.481 38.487 -0.136 0.000 1.025 172 N HN -0.000 nan 8.380 nan 0.000 0.514 173 V N 0.643 120.294 119.914 -0.439 0.000 2.380 173 V HA -0.264 3.851 4.120 -0.008 0.000 0.251 173 V C 1.275 177.235 176.094 -0.224 0.000 1.063 173 V CA 1.868 63.822 62.300 -0.576 0.000 1.055 173 V CB -0.441 30.714 31.823 -1.112 0.000 0.657 173 V HN 0.232 nan 8.190 nan 0.000 0.455 174 Y N -0.011 120.299 120.300 0.016 0.000 2.523 174 Y HA 0.159 4.704 4.550 -0.008 0.000 0.279 174 Y C 2.009 177.904 175.900 -0.007 0.000 1.139 174 Y CA 0.530 58.640 58.100 0.016 0.000 1.296 174 Y CB -0.082 38.360 38.460 -0.030 0.000 1.045 174 Y HN 0.401 nan 8.280 nan 0.000 0.538 175 D N -1.221 119.224 120.400 0.074 0.000 2.398 175 D HA 0.133 4.769 4.640 -0.008 0.000 0.210 175 D C -0.443 175.514 176.300 -0.572 0.000 1.094 175 D CA 0.481 54.346 54.000 -0.225 0.000 0.839 175 D CB 0.370 40.986 40.800 -0.308 0.000 0.963 175 D HN 0.134 nan 8.370 nan 0.000 0.506 176 F N 0.404 120.405 119.950 0.085 0.000 2.613 176 F HA 0.301 4.823 4.527 -0.008 0.000 0.310 176 F C -2.129 173.656 175.800 -0.024 0.000 1.085 176 F CA -2.237 55.731 58.000 -0.053 0.000 0.945 176 F CB 2.105 40.893 39.000 -0.353 0.000 1.298 176 F HN -0.353 nan 8.300 nan 0.000 0.455 177 P HA 0.128 nan 4.420 nan 0.000 0.230 177 P C -0.625 176.770 177.300 0.159 0.000 1.791 177 P CA 0.138 63.335 63.100 0.163 0.000 1.020 177 P CB -0.740 31.046 31.700 0.144 0.000 1.977 178 F N 1.881 121.973 119.950 0.237 0.000 2.518 178 F HA 0.211 4.733 4.527 -0.008 0.000 0.359 178 F C 0.901 176.890 175.800 0.313 0.000 1.118 178 F CA 0.215 58.359 58.000 0.241 0.000 1.287 178 F CB 0.309 39.490 39.000 0.303 0.000 1.132 178 F HN 0.136 nan 8.300 nan 0.000 0.587 179 F N 4.182 124.325 119.950 0.322 0.000 2.553 179 F HA 0.541 5.063 4.527 -0.008 0.000 0.335 179 F C -1.347 174.562 175.800 0.182 0.000 1.148 179 F CA -1.199 56.928 58.000 0.211 0.000 0.963 179 F CB 0.620 39.706 39.000 0.144 0.000 1.217 179 F HN 0.075 nan 8.300 nan 0.000 0.441 180 V N 6.710 126.411 119.914 -0.355 0.000 2.488 180 V HA 0.388 4.503 4.120 -0.008 0.000 0.277 180 V C -0.291 175.368 176.094 -0.724 0.000 1.046 180 V CA -0.442 61.592 62.300 -0.442 0.000 0.986 180 V CB 1.123 32.739 31.823 -0.344 0.000 0.989 180 V HN 0.562 nan 8.190 nan 0.000 0.475 181 V N 3.905 123.496 119.914 -0.537 0.000 2.448 181 V HA 0.293 4.408 4.120 -0.008 0.000 0.295 181 V C -0.093 175.812 176.094 -0.315 0.000 1.025 181 V CA -0.762 61.288 62.300 -0.417 0.000 0.859 181 V CB 1.922 33.587 31.823 -0.264 0.000 0.988 181 V HN 0.897 nan 8.190 nan 0.000 0.431 182 D N 4.259 124.512 120.400 -0.245 0.000 2.346 182 D HA 0.190 4.825 4.640 -0.008 0.000 0.267 182 D C 0.903 177.111 176.300 -0.154 0.000 1.320 182 D CA 0.234 54.116 54.000 -0.197 0.000 0.951 182 D CB 1.521 42.236 40.800 -0.141 0.000 1.079 182 D HN 0.667 nan 8.370 nan 0.000 0.509 183 A N 4.520 127.239 122.820 -0.168 0.000 2.238 183 A HA -0.018 4.297 4.320 -0.008 0.000 0.208 183 A C 1.708 179.232 177.584 -0.100 0.000 1.177 183 A CA 0.158 52.120 52.037 -0.125 0.000 0.804 183 A CB -0.040 18.879 19.000 -0.134 0.000 0.823 183 A HN 0.502 nan 8.150 nan 0.000 0.482 184 E N 0.087 120.228 120.200 -0.098 0.000 2.158 184 E HA 0.020 4.365 4.350 -0.008 0.000 0.191 184 E C 0.562 177.126 176.600 -0.059 0.000 0.982 184 E CA 0.118 56.473 56.400 -0.075 0.000 0.823 184 E CB -0.298 29.360 29.700 -0.071 0.000 0.766 184 E HN 0.628 nan 8.360 nan 0.000 0.468 185 L N 2.925 124.112 121.223 -0.060 0.000 2.499 185 L HA -0.079 4.256 4.340 -0.008 0.000 0.281 185 L C 0.616 177.464 176.870 -0.038 0.000 1.234 185 L CA -0.269 54.544 54.840 -0.044 0.000 0.839 185 L CB -0.045 41.989 42.059 -0.043 0.000 1.104 185 L HN 0.059 nan 8.230 nan 0.000 0.500 186 D N 0.533 120.916 120.400 -0.028 0.000 2.344 186 D HA 0.103 4.738 4.640 -0.008 0.000 0.244 186 D C 0.924 177.213 176.300 -0.019 0.000 1.134 186 D CA -0.642 53.343 54.000 -0.024 0.000 0.930 186 D CB 0.888 41.676 40.800 -0.020 0.000 1.175 186 D HN 0.166 nan 8.370 nan 0.000 0.437 187 V N 1.228 121.132 119.914 -0.018 0.000 2.324 187 V HA -0.302 3.813 4.120 -0.008 0.000 0.250 187 V C 2.324 178.415 176.094 -0.005 0.000 1.060 187 V CA 2.087 64.380 62.300 -0.012 0.000 1.042 187 V CB -0.835 30.980 31.823 -0.013 0.000 0.650 187 V HN 0.599 nan 8.190 nan 0.000 0.450 188 K N -0.257 120.140 120.400 -0.005 0.000 2.103 188 K HA -0.178 4.137 4.320 -0.008 0.000 0.207 188 K C 2.221 178.824 176.600 0.004 0.000 1.048 188 K CA 1.972 58.258 56.287 -0.001 0.000 0.930 188 K CB -0.450 32.047 32.500 -0.003 0.000 0.716 188 K HN 0.521 nan 8.250 nan 0.000 0.444 189 T N 1.314 115.869 114.554 0.002 0.000 2.732 189 T HA -0.139 4.206 4.350 -0.008 0.000 0.261 189 T C 1.834 176.544 174.700 0.017 0.000 1.040 189 T CA 1.079 63.183 62.100 0.007 0.000 1.145 189 T CB -0.169 68.698 68.868 -0.002 0.000 0.866 189 T HN 0.277 nan 8.240 nan 0.000 0.427 190 Q N 0.274 120.079 119.800 0.008 0.000 2.062 190 Q HA -0.131 4.205 4.340 -0.008 0.000 0.209 190 Q C 2.348 178.378 176.000 0.049 0.000 0.996 190 Q CA 1.319 57.132 55.803 0.017 0.000 0.859 190 Q CB -0.354 28.382 28.738 -0.002 0.000 0.920 190 Q HN 0.375 nan 8.270 nan 0.000 0.415 191 I N 0.958 121.549 120.570 0.035 0.000 2.226 191 I HA -0.244 3.921 4.170 -0.008 0.000 0.245 191 I C 2.355 178.497 176.117 0.041 0.000 1.100 191 I CA 1.432 62.754 61.300 0.037 0.000 1.374 191 I CB -1.187 36.822 38.000 0.016 0.000 1.057 191 I HN 0.374 nan 8.210 nan 0.000 0.413 192 E N 1.051 121.271 120.200 0.035 0.000 2.051 192 E HA -0.217 4.128 4.350 -0.008 0.000 0.192 192 E C 2.443 179.077 176.600 0.056 0.000 0.991 192 E CA 1.127 57.547 56.400 0.033 0.000 0.799 192 E CB -0.042 29.672 29.700 0.024 0.000 0.748 192 E HN 0.423 nan 8.360 nan 0.000 0.449 193 L N 0.513 121.790 121.223 0.089 0.000 2.083 193 L HA -0.177 4.159 4.340 -0.008 0.000 0.209 193 L C 2.523 179.529 176.870 0.227 0.000 1.083 193 L CA 0.793 55.731 54.840 0.163 0.000 0.752 193 L CB -0.237 41.934 42.059 0.187 0.000 0.899 193 L HN 0.246 nan 8.230 nan 0.000 0.433 194 I N -1.128 119.569 120.570 0.212 0.000 2.202 194 I HA -0.276 3.889 4.170 -0.008 0.000 0.242 194 I C 2.473 178.616 176.117 0.044 0.000 1.091 194 I CA 0.973 62.397 61.300 0.207 0.000 1.368 194 I CB -0.123 37.991 38.000 0.190 0.000 1.058 194 I HN 0.229 nan 8.210 nan 0.000 0.410 195 M N 0.185 119.802 119.600 0.027 0.000 2.117 195 M HA -0.165 4.310 4.480 -0.008 0.000 0.262 195 M C 2.020 178.302 176.300 -0.030 0.000 1.065 195 M CA 1.600 56.893 55.300 -0.012 0.000 1.114 195 M CB -1.718 30.875 32.600 -0.012 0.000 1.361 195 M HN 0.223 nan 8.290 nan 0.000 0.408 196 N N 0.777 119.467 118.700 -0.017 0.000 2.061 196 N HA -0.192 4.543 4.740 -0.008 0.000 0.193 196 N C 1.695 177.153 175.510 -0.086 0.000 1.030 196 N CA 1.346 54.378 53.050 -0.029 0.000 0.856 196 N CB -0.424 38.065 38.487 0.002 0.000 1.023 196 N HN 0.258 nan 8.380 nan 0.000 0.424 197 K N 1.184 121.479 120.400 -0.175 0.000 2.026 197 K HA 0.060 4.376 4.320 -0.008 0.000 0.208 197 K C 2.029 178.486 176.600 -0.238 0.000 1.048 197 K CA 0.815 56.882 56.287 -0.366 0.000 0.929 197 K CB -0.458 31.430 32.500 -1.019 0.000 0.713 197 K HN 0.120 nan 8.250 nan 0.000 0.439 198 L N 0.745 121.874 121.223 -0.156 0.000 2.017 198 L HA -0.215 4.120 4.340 -0.008 0.000 0.208 198 L C 1.961 178.804 176.870 -0.044 0.000 1.073 198 L CA 1.340 56.137 54.840 -0.072 0.000 0.745 198 L CB -0.640 41.401 42.059 -0.031 0.000 0.894 198 L HN 0.264 nan 8.230 nan 0.000 0.432 199 N N -0.216 118.457 118.700 -0.045 0.000 2.223 199 N HA -0.154 4.582 4.740 -0.008 0.000 0.185 199 N C 2.035 177.530 175.510 -0.026 0.000 1.016 199 N CA 1.633 54.666 53.050 -0.027 0.000 0.863 199 N CB -0.318 38.154 38.487 -0.025 0.000 0.983 199 N HN 0.374 nan 8.380 nan 0.000 0.429 200 S N 0.334 116.008 115.700 -0.044 0.000 2.515 200 S HA 0.010 4.476 4.470 -0.008 0.000 0.231 200 S C 1.070 175.655 174.600 -0.025 0.000 0.987 200 S CA -0.149 58.030 58.200 -0.035 0.000 0.936 200 S CB -0.407 62.764 63.200 -0.047 0.000 0.766 200 S HN 0.402 nan 8.310 nan 0.000 0.528 201 I N 0.000 120.555 120.570 -0.025 0.000 2.984 201 I HA 0.000 4.165 4.170 -0.008 0.000 0.288 201 I CA 0.000 61.297 61.300 -0.005 0.000 1.566 201 I CB 0.000 37.996 38.000 -0.006 0.000 1.214 201 I HN 0.000 nan 8.210 nan 0.000 0.494