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 2jat_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKIAIFGTVG AGKSTISAEI SKKLGYEIFK EPVEENPYFE QYYKDLKKTV DATA SEQUENCE FKMQIYMLTA RSKQLKQAKN LENIIFDRTL LEDPIFMKVN YDLNNVDQTD DATA SEQUENCE YNTYIDFYNN VVLXXXXXXX XXLSFDIVIY 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 0.000 176.357 176.300 0.095 0.000 1.140 1 M CA 0.000 55.344 55.300 0.073 0.000 0.988 1 M CB 0.000 32.710 32.600 0.183 0.000 1.302 2 K N 5.501 126.009 120.400 0.180 0.000 2.358 2 K HA 0.772 5.094 4.320 0.004 0.000 0.260 2 K C -1.256 175.587 176.600 0.405 0.000 0.956 2 K CA -0.424 56.053 56.287 0.316 0.000 0.834 2 K CB 1.719 34.439 32.500 0.366 0.000 1.102 2 K HN 0.660 nan 8.250 nan 0.000 0.431 3 I N 2.691 123.499 120.570 0.395 0.000 2.382 3 I HA 0.309 4.482 4.170 0.004 0.000 0.286 3 I C -0.209 176.047 176.117 0.231 0.000 1.002 3 I CA -0.634 60.835 61.300 0.282 0.000 1.135 3 I CB 1.839 39.982 38.000 0.239 0.000 1.288 3 I HN 0.607 nan 8.210 nan 0.000 0.448 4 A N 7.724 130.509 122.820 -0.059 0.000 2.331 4 A HA 0.748 5.071 4.320 0.004 0.000 0.283 4 A C -0.361 177.217 177.584 -0.010 0.000 1.142 4 A CA -0.358 51.498 52.037 -0.302 0.000 0.812 4 A CB 0.446 18.822 19.000 -1.040 0.000 1.074 4 A HN 0.563 nan 8.150 nan 0.000 0.497 5 I N 2.117 122.739 120.570 0.087 0.000 2.378 5 I HA 0.391 4.564 4.170 0.004 0.000 0.291 5 I C -0.904 175.351 176.117 0.231 0.000 0.992 5 I CA -0.184 61.216 61.300 0.167 0.000 1.154 5 I CB 1.098 39.182 38.000 0.140 0.000 1.315 5 I HN 0.700 nan 8.210 nan 0.000 0.448 6 F N 5.069 125.092 119.950 0.121 0.000 2.536 6 F HA 0.789 5.318 4.527 0.004 0.000 0.322 6 F C -0.104 175.820 175.800 0.206 0.000 1.144 6 F CA 0.081 58.188 58.000 0.178 0.000 0.924 6 F CB 1.836 40.968 39.000 0.220 0.000 1.181 6 F HN 0.609 nan 8.300 nan 0.000 0.438 7 G N 2.726 111.262 108.800 -0.440 0.000 2.321 7 G HA2 0.305 4.267 3.960 0.004 0.000 0.298 7 G HA3 0.305 4.267 3.960 0.004 0.000 0.298 7 G C -1.268 172.908 174.900 -1.206 0.000 1.385 7 G CA -0.463 44.186 45.100 -0.753 0.000 0.856 7 G HN 0.711 nan 8.290 nan 0.000 0.584 8 T N -1.051 112.757 114.554 -1.243 0.000 2.667 8 T HA 0.392 4.745 4.350 0.004 0.000 0.305 8 T C 0.953 175.512 174.700 -0.235 0.000 1.022 8 T CA 0.066 61.712 62.100 -0.756 0.000 0.995 8 T CB 0.426 69.049 68.868 -0.408 0.000 1.026 8 T HN 0.956 nan 8.240 nan 0.000 0.527 9 V N 2.245 122.157 119.914 -0.003 0.000 2.540 9 V HA 0.381 4.504 4.120 0.004 0.000 0.297 9 V C 1.669 177.662 176.094 -0.169 0.000 1.024 9 V CA 0.893 63.197 62.300 0.008 0.000 1.105 9 V CB -0.027 31.863 31.823 0.112 0.000 0.938 9 V HN 1.256 nan 8.190 nan 0.000 0.482 10 G N 3.922 112.640 108.800 -0.135 0.000 2.143 10 G HA2 -0.206 3.756 3.960 0.004 0.000 0.249 10 G HA3 -0.206 3.756 3.960 0.004 0.000 0.249 10 G C 0.880 175.699 174.900 -0.135 0.000 0.981 10 G CA 0.381 45.388 45.100 -0.156 0.000 0.665 10 G HN 1.315 nan 8.290 nan 0.000 0.528 11 A N -0.376 122.366 122.820 -0.130 0.000 1.969 11 A HA 0.501 4.823 4.320 0.004 0.000 0.218 11 A C 2.521 180.053 177.584 -0.087 0.000 1.169 11 A CA 2.306 54.270 52.037 -0.122 0.000 0.635 11 A CB -0.315 18.598 19.000 -0.145 0.000 0.810 11 A HN 2.509 nan 8.150 nan 0.000 0.445 12 G N -1.211 107.550 108.800 -0.066 0.000 2.186 12 G HA2 -0.142 3.820 3.960 0.004 0.000 0.130 12 G HA3 -0.142 3.820 3.960 0.004 0.000 0.130 12 G C 0.543 175.431 174.900 -0.020 0.000 1.031 12 G CA 0.457 45.531 45.100 -0.044 0.000 0.697 12 G HN 0.422 nan 8.290 nan 0.000 0.494 13 K N 0.686 121.079 120.400 -0.011 0.000 2.025 13 K HA -0.064 4.259 4.320 0.004 0.000 0.207 13 K C 2.827 179.440 176.600 0.022 0.000 1.049 13 K CA 1.880 58.179 56.287 0.019 0.000 0.933 13 K CB -0.214 32.304 32.500 0.030 0.000 0.714 13 K HN 0.497 nan 8.250 nan 0.000 0.438 14 S N 0.615 116.321 115.700 0.010 0.000 2.368 14 S HA -0.155 4.318 4.470 0.004 0.000 0.225 14 S C 2.102 176.702 174.600 0.001 0.000 1.030 14 S CA 1.765 59.969 58.200 0.006 0.000 0.999 14 S CB -0.803 62.395 63.200 -0.004 0.000 0.844 14 S HN 0.198 nan 8.310 nan 0.000 0.459 15 T N 3.010 117.561 114.554 -0.005 0.000 2.674 15 T HA 0.027 4.379 4.350 0.004 0.000 0.265 15 T C 1.744 176.443 174.700 -0.001 0.000 1.039 15 T CA 1.289 63.384 62.100 -0.008 0.000 1.150 15 T CB -0.407 68.451 68.868 -0.016 0.000 0.864 15 T HN 0.198 nan 8.240 nan 0.000 0.427 16 I N 2.325 122.898 120.570 0.006 0.000 2.208 16 I HA -0.146 4.027 4.170 0.004 0.000 0.245 16 I C 2.795 178.928 176.117 0.026 0.000 1.097 16 I CA 1.499 62.809 61.300 0.017 0.000 1.363 16 I CB -1.526 36.491 38.000 0.029 0.000 1.051 16 I HN 0.335 nan 8.210 nan 0.000 0.413 17 S N 0.987 116.707 115.700 0.032 0.000 2.387 17 S HA -0.021 4.451 4.470 0.004 0.000 0.226 17 S C 2.221 176.833 174.600 0.020 0.000 1.026 17 S CA 0.762 58.985 58.200 0.040 0.000 0.972 17 S CB -0.698 62.535 63.200 0.056 0.000 0.814 17 S HN 0.373 nan 8.310 nan 0.000 0.477 18 A N 1.964 124.789 122.820 0.008 0.000 1.972 18 A HA -0.086 4.236 4.320 0.004 0.000 0.219 18 A C 2.286 179.864 177.584 -0.009 0.000 1.169 18 A CA 1.392 53.426 52.037 -0.003 0.000 0.635 18 A CB -0.477 18.518 19.000 -0.008 0.000 0.810 18 A HN 0.520 nan 8.150 nan 0.000 0.446 19 E N -0.049 120.147 120.200 -0.006 0.000 2.046 19 E HA -0.110 4.242 4.350 0.004 0.000 0.190 19 E C 2.107 178.695 176.600 -0.021 0.000 0.982 19 E CA 0.961 57.354 56.400 -0.011 0.000 0.800 19 E CB -0.323 29.373 29.700 -0.006 0.000 0.756 19 E HN 0.583 nan 8.360 nan 0.000 0.449 20 I N 1.173 121.734 120.570 -0.015 0.000 2.151 20 I HA -0.274 3.899 4.170 0.004 0.000 0.243 20 I C 2.639 178.707 176.117 -0.082 0.000 1.080 20 I CA 1.105 62.382 61.300 -0.038 0.000 1.339 20 I CB -1.455 36.541 38.000 -0.007 0.000 1.039 20 I HN 0.052 nan 8.210 nan 0.000 0.409 21 S N 0.859 116.532 115.700 -0.046 0.000 2.353 21 S HA -0.239 4.233 4.470 0.004 0.000 0.222 21 S C 2.059 176.621 174.600 -0.063 0.000 1.035 21 S CA 1.754 59.927 58.200 -0.044 0.000 1.025 21 S CB -0.113 63.085 63.200 -0.004 0.000 0.902 21 S HN 0.388 nan 8.310 nan 0.000 0.440 22 K N 0.547 120.920 120.400 -0.045 0.000 2.074 22 K HA -0.096 4.226 4.320 0.004 0.000 0.209 22 K C 2.388 178.954 176.600 -0.057 0.000 1.048 22 K CA 1.551 57.814 56.287 -0.040 0.000 0.926 22 K CB -0.110 32.373 32.500 -0.029 0.000 0.713 22 K HN 0.348 nan 8.250 nan 0.000 0.444 23 K N 0.262 120.617 120.400 -0.075 0.000 2.062 23 K HA -0.033 4.289 4.320 0.004 0.000 0.205 23 K C 2.037 178.554 176.600 -0.138 0.000 1.051 23 K CA 0.992 57.227 56.287 -0.087 0.000 0.941 23 K CB 0.095 32.551 32.500 -0.073 0.000 0.719 23 K HN 0.102 nan 8.250 nan 0.000 0.440 24 L N -1.278 119.799 121.223 -0.242 0.000 2.316 24 L HA 0.138 4.480 4.340 0.004 0.000 0.207 24 L C 1.147 177.830 176.870 -0.311 0.000 1.070 24 L CA 0.598 55.182 54.840 -0.427 0.000 0.820 24 L CB 0.211 41.687 42.059 -0.973 0.000 0.992 24 L HN 0.441 nan 8.230 nan 0.000 0.466 25 G N -0.774 107.918 108.800 -0.181 0.000 2.131 25 G HA2 -0.238 3.724 3.960 0.004 0.000 0.201 25 G HA3 -0.238 3.724 3.960 0.004 0.000 0.201 25 G C -0.094 174.943 174.900 0.228 0.000 1.000 25 G CA -0.569 44.545 45.100 0.023 0.000 0.680 25 G HN 0.263 nan 8.290 nan 0.000 0.514 26 Y N 0.832 121.136 120.300 0.005 0.000 2.376 26 Y HA 0.484 5.037 4.550 0.005 0.000 0.325 26 Y C 1.104 176.997 175.900 -0.011 0.000 1.199 26 Y CA -0.900 57.204 58.100 0.006 0.000 1.206 26 Y CB 0.841 39.311 38.460 0.017 0.000 1.229 26 Y HN 0.436 nan 8.280 nan 0.000 0.480 27 E N 1.672 121.960 120.200 0.146 0.000 2.374 27 E HA 0.391 4.743 4.350 0.004 0.000 0.260 27 E C -1.274 175.332 176.600 0.009 0.000 1.101 27 E CA -0.509 55.907 56.400 0.026 0.000 0.907 27 E CB 1.085 30.762 29.700 -0.038 0.000 1.014 27 E HN 0.469 nan 8.360 nan 0.000 0.427 28 I N 1.961 122.485 120.570 -0.077 0.000 2.354 28 I HA 0.205 4.377 4.170 0.004 0.000 0.292 28 I C -0.693 175.307 176.117 -0.194 0.000 0.989 28 I CA -0.885 60.376 61.300 -0.066 0.000 1.188 28 I CB 0.676 38.654 38.000 -0.037 0.000 1.342 28 I HN 0.467 nan 8.210 nan 0.000 0.457 29 F N 5.877 125.716 119.950 -0.185 0.000 2.413 29 F HA 0.329 4.858 4.527 0.003 0.000 0.359 29 F C 0.547 176.359 175.800 0.020 0.000 1.122 29 F CA -0.178 57.761 58.000 -0.101 0.000 1.160 29 F CB 0.501 39.396 39.000 -0.175 0.000 1.146 29 F HN 0.315 nan 8.300 nan 0.000 0.514 30 K N 3.044 123.478 120.400 0.057 0.000 2.664 30 K HA 0.168 4.490 4.320 0.004 0.000 0.234 30 K C -0.728 175.897 176.600 0.041 0.000 0.980 30 K CA -0.611 55.705 56.287 0.047 0.000 0.996 30 K CB 0.719 33.209 32.500 -0.017 0.000 1.190 30 K HN 0.328 nan 8.250 nan 0.000 0.479 31 E N 4.554 124.804 120.200 0.083 0.000 2.271 31 E HA 0.031 4.384 4.350 0.004 0.000 0.255 31 E C -2.200 174.409 176.600 0.015 0.000 1.177 31 E CA -1.473 54.965 56.400 0.063 0.000 0.946 31 E CB 0.115 29.860 29.700 0.075 0.000 1.009 31 E HN 0.384 nan 8.360 nan 0.000 0.451 32 P HA 0.070 nan 4.420 nan 0.000 0.282 32 P C 0.992 178.243 177.300 -0.082 0.000 1.274 32 P CA -0.281 62.794 63.100 -0.042 0.000 0.770 32 P CB 1.119 32.799 31.700 -0.034 0.000 0.867 33 V N 3.293 123.098 119.914 -0.182 0.000 2.568 33 V HA -0.228 3.894 4.120 0.004 0.000 0.253 33 V C 2.097 178.006 176.094 -0.309 0.000 1.072 33 V CA 1.778 63.842 62.300 -0.393 0.000 1.084 33 V CB -1.079 30.355 31.823 -0.649 0.000 0.676 33 V HN 0.576 nan 8.190 nan 0.000 0.469 34 E N -0.259 119.843 120.200 -0.163 0.000 2.418 34 E HA -0.148 4.204 4.350 0.004 0.000 0.197 34 E C 1.816 178.392 176.600 -0.041 0.000 1.026 34 E CA 0.724 57.075 56.400 -0.081 0.000 0.862 34 E CB 0.042 29.712 29.700 -0.050 0.000 0.799 34 E HN 0.710 nan 8.360 nan 0.000 0.518 35 E N 0.643 120.825 120.200 -0.031 0.000 2.431 35 E HA -0.002 4.350 4.350 0.004 0.000 0.200 35 E C 0.558 177.164 176.600 0.010 0.000 0.995 35 E CA -0.279 56.126 56.400 0.009 0.000 0.915 35 E CB 0.290 30.016 29.700 0.044 0.000 0.930 35 E HN -0.011 nan 8.360 nan 0.000 0.496 36 N N 2.346 121.032 118.700 -0.023 0.000 2.416 36 N HA -0.015 4.727 4.740 0.004 0.000 0.271 36 N C -2.019 173.368 175.510 -0.206 0.000 1.245 36 N CA -1.145 51.804 53.050 -0.167 0.000 0.940 36 N CB 0.991 39.417 38.487 -0.102 0.000 1.175 36 N HN -0.093 nan 8.380 nan 0.000 0.483 37 P HA 0.042 nan 4.420 nan 0.000 0.245 37 P C 0.160 177.220 177.300 -0.401 0.000 1.212 37 P CA 0.735 63.630 63.100 -0.341 0.000 0.774 37 P CB 0.001 31.455 31.700 -0.410 0.000 0.999 38 Y N -2.867 117.302 120.300 -0.219 0.000 2.509 38 Y HA 0.129 4.681 4.550 0.003 0.000 0.270 38 Y C 2.076 177.960 175.900 -0.027 0.000 1.103 38 Y CA -0.082 57.940 58.100 -0.129 0.000 1.278 38 Y CB -0.505 37.834 38.460 -0.201 0.000 1.087 38 Y HN -0.164 nan 8.280 nan 0.000 0.542 39 F N 1.623 121.552 119.950 -0.034 0.000 2.161 39 F HA -0.249 4.280 4.527 0.004 0.000 0.300 39 F C 2.322 178.192 175.800 0.117 0.000 1.089 39 F CA 1.952 59.951 58.000 -0.002 0.000 1.282 39 F CB -0.182 38.810 39.000 -0.014 0.000 1.010 39 F HN 0.089 nan 8.300 nan 0.000 0.485 40 E N -0.655 119.618 120.200 0.122 0.000 2.077 40 E HA -0.216 4.136 4.350 0.004 0.000 0.193 40 E C 1.847 178.448 176.600 0.001 0.000 0.989 40 E CA 1.280 57.713 56.400 0.054 0.000 0.800 40 E CB 0.002 29.751 29.700 0.082 0.000 0.746 40 E HN 0.439 nan 8.360 nan 0.000 0.452 41 Q N -0.811 119.004 119.800 0.025 0.000 2.408 41 Q HA -0.079 4.263 4.340 0.004 0.000 0.205 41 Q C 1.598 177.599 176.000 0.003 0.000 0.919 41 Q CA 0.268 56.082 55.803 0.019 0.000 0.932 41 Q CB -0.323 28.438 28.738 0.038 0.000 1.058 41 Q HN 0.396 nan 8.270 nan 0.000 0.517 42 Y N 1.133 121.324 120.300 -0.181 0.000 2.014 42 Y HA -0.344 4.208 4.550 0.005 0.000 0.272 42 Y C 1.651 177.332 175.900 -0.364 0.000 1.164 42 Y CA 1.824 59.740 58.100 -0.307 0.000 1.114 42 Y CB -0.698 37.465 38.460 -0.496 0.000 0.961 42 Y HN 0.059 nan 8.280 nan 0.000 0.489 43 Y N 0.041 120.115 120.300 -0.377 0.000 2.439 43 Y HA -0.093 4.460 4.550 0.004 0.000 0.292 43 Y C 2.287 177.994 175.900 -0.322 0.000 1.130 43 Y CA 1.127 58.937 58.100 -0.484 0.000 1.254 43 Y CB -0.168 38.071 38.460 -0.368 0.000 1.000 43 Y HN 0.078 nan 8.280 nan 0.000 0.554 44 K N -0.487 119.866 120.400 -0.079 0.000 2.280 44 K HA -0.142 4.181 4.320 0.004 0.000 0.202 44 K C 0.005 176.553 176.600 -0.087 0.000 1.047 44 K CA 1.297 57.545 56.287 -0.065 0.000 0.942 44 K CB 0.160 32.638 32.500 -0.038 0.000 0.739 44 K HN 0.065 nan 8.250 nan 0.000 0.457 45 D N -0.466 119.858 120.400 -0.127 0.000 2.881 45 D HA 0.044 4.686 4.640 0.004 0.000 0.238 45 D C 0.227 176.436 176.300 -0.152 0.000 1.368 45 D CA -0.103 53.831 54.000 -0.110 0.000 0.871 45 D CB 0.220 40.984 40.800 -0.060 0.000 1.516 45 D HN -0.140 nan 8.370 nan 0.000 0.544 46 L N 2.178 123.274 121.223 -0.213 0.000 2.042 46 L HA -0.091 4.252 4.340 0.004 0.000 0.210 46 L C 2.509 179.308 176.870 -0.119 0.000 1.076 46 L CA 1.487 56.169 54.840 -0.263 0.000 0.749 46 L CB -0.021 41.871 42.059 -0.278 0.000 0.893 46 L HN 0.224 nan 8.230 nan 0.000 0.432 47 K N -0.459 119.898 120.400 -0.072 0.000 2.020 47 K HA -0.266 4.057 4.320 0.004 0.000 0.212 47 K C 2.137 178.738 176.600 0.000 0.000 1.050 47 K CA 1.944 58.216 56.287 -0.024 0.000 0.929 47 K CB -0.123 32.362 32.500 -0.024 0.000 0.714 47 K HN 0.281 nan 8.250 nan 0.000 0.443 48 K N -0.464 119.931 120.400 -0.008 0.000 2.097 48 K HA -0.079 4.243 4.320 0.004 0.000 0.205 48 K C 2.045 178.674 176.600 0.049 0.000 1.050 48 K CA 1.748 58.046 56.287 0.017 0.000 0.938 48 K CB 0.030 32.538 32.500 0.012 0.000 0.718 48 K HN 0.159 nan 8.250 nan 0.000 0.442 49 T N 0.253 114.832 114.554 0.041 0.000 3.033 49 T HA -0.022 4.330 4.350 0.004 0.000 0.248 49 T C 1.849 176.625 174.700 0.127 0.000 1.040 49 T CA 0.373 62.530 62.100 0.095 0.000 1.133 49 T CB -0.051 68.892 68.868 0.125 0.000 0.895 49 T HN 0.016 nan 8.240 nan 0.000 0.465 50 V N 1.691 121.685 119.914 0.135 0.000 2.250 50 V HA -0.240 3.883 4.120 0.004 0.000 0.250 50 V C 1.971 178.145 176.094 0.133 0.000 1.060 50 V CA 2.034 64.461 62.300 0.212 0.000 1.030 50 V CB -0.704 31.207 31.823 0.146 0.000 0.643 50 V HN 0.486 nan 8.190 nan 0.000 0.445 51 F N 1.197 121.155 119.950 0.015 0.000 2.025 51 F HA -0.253 4.276 4.527 0.003 0.000 0.297 51 F C 2.474 178.248 175.800 -0.043 0.000 1.132 51 F CA 2.777 60.778 58.000 0.002 0.000 1.191 51 F CB -0.503 38.502 39.000 0.008 0.000 0.963 51 F HN 0.134 nan 8.300 nan 0.000 0.481 52 K N -0.444 120.029 120.400 0.121 0.000 2.059 52 K HA -0.305 4.018 4.320 0.004 0.000 0.212 52 K C 2.000 178.319 176.600 -0.469 0.000 1.050 52 K CA 2.230 58.419 56.287 -0.162 0.000 0.927 52 K CB -0.526 31.848 32.500 -0.210 0.000 0.714 52 K HN 0.367 nan 8.250 nan 0.000 0.447 53 M N 1.288 120.620 119.600 -0.447 0.000 2.065 53 M HA -0.208 4.274 4.480 0.004 0.000 0.259 53 M C 1.902 178.090 176.300 -0.185 0.000 1.069 53 M CA 1.751 56.804 55.300 -0.411 0.000 1.110 53 M CB -0.155 32.260 32.600 -0.307 0.000 1.328 53 M HN -0.021 nan 8.290 nan 0.000 0.405 54 Q N 0.073 119.790 119.800 -0.139 0.000 2.226 54 Q HA -0.074 4.268 4.340 0.004 0.000 0.204 54 Q C 2.193 178.229 176.000 0.060 0.000 0.975 54 Q CA 1.272 57.044 55.803 -0.052 0.000 0.866 54 Q CB -0.593 28.054 28.738 -0.152 0.000 0.915 54 Q HN 0.562 nan 8.270 nan 0.000 0.440 55 I N -0.525 120.002 120.570 -0.072 0.000 2.233 55 I HA -0.245 3.927 4.170 0.004 0.000 0.243 55 I C 2.188 178.345 176.117 0.066 0.000 1.093 55 I CA 0.944 62.233 61.300 -0.018 0.000 1.380 55 I CB -1.068 36.830 38.000 -0.170 0.000 1.067 55 I HN 0.186 nan 8.210 nan 0.000 0.413 56 Y N 1.441 121.696 120.300 -0.075 0.000 2.256 56 Y HA -0.259 4.294 4.550 0.004 0.000 0.288 56 Y C 2.635 178.556 175.900 0.036 0.000 1.155 56 Y CA 1.723 59.834 58.100 0.018 0.000 1.203 56 Y CB -0.008 38.486 38.460 0.057 0.000 0.980 56 Y HN 0.013 nan 8.280 nan 0.000 0.530 57 M N -0.503 119.151 119.600 0.090 0.000 2.123 57 M HA -0.150 4.333 4.480 0.004 0.000 0.263 57 M C 2.216 178.509 176.300 -0.011 0.000 1.069 57 M CA 1.333 56.651 55.300 0.030 0.000 1.133 57 M CB -1.017 31.603 32.600 0.033 0.000 1.356 57 M HN 0.370 nan 8.290 nan 0.000 0.415 58 L N -0.300 120.956 121.223 0.055 0.000 2.012 58 L HA -0.221 4.122 4.340 0.004 0.000 0.210 58 L C 2.530 179.392 176.870 -0.015 0.000 1.073 58 L CA 1.505 56.376 54.840 0.053 0.000 0.748 58 L CB -1.435 40.685 42.059 0.101 0.000 0.891 58 L HN 0.317 nan 8.230 nan 0.000 0.431 59 T N 0.123 114.658 114.554 -0.033 0.000 2.653 59 T HA -0.281 4.071 4.350 0.004 0.000 0.268 59 T C 1.982 176.597 174.700 -0.141 0.000 1.035 59 T CA 1.665 63.717 62.100 -0.081 0.000 1.154 59 T CB -0.374 68.429 68.868 -0.108 0.000 0.862 59 T HN 0.492 nan 8.240 nan 0.000 0.441 60 A N 1.275 123.943 122.820 -0.253 0.000 1.873 60 A HA -0.005 4.317 4.320 0.004 0.000 0.215 60 A C 2.312 179.866 177.584 -0.050 0.000 1.186 60 A CA 1.702 53.609 52.037 -0.218 0.000 0.616 60 A CB -0.537 18.257 19.000 -0.343 0.000 0.823 60 A HN 0.311 nan 8.150 nan 0.000 0.442 61 R N 0.302 120.790 120.500 -0.020 0.000 2.120 61 R HA -0.043 4.300 4.340 0.004 0.000 0.234 61 R C 2.138 178.454 176.300 0.026 0.000 1.123 61 R CA 1.862 57.988 56.100 0.043 0.000 0.975 61 R CB -0.373 29.957 30.300 0.051 0.000 0.866 61 R HN 0.499 nan 8.270 nan 0.000 0.446 62 S N -0.323 115.369 115.700 -0.013 0.000 2.425 62 S HA 0.008 4.480 4.470 0.004 0.000 0.225 62 S C 1.602 176.192 174.600 -0.016 0.000 1.024 62 S CA 0.686 58.866 58.200 -0.033 0.000 0.951 62 S CB -0.001 63.162 63.200 -0.062 0.000 0.796 62 S HN 0.277 nan 8.310 nan 0.000 0.498 63 K N 1.510 121.908 120.400 -0.004 0.000 2.103 63 K HA -0.124 4.198 4.320 0.004 0.000 0.204 63 K C 2.489 179.127 176.600 0.065 0.000 1.052 63 K CA 1.057 57.354 56.287 0.017 0.000 0.945 63 K CB -0.059 32.444 32.500 0.004 0.000 0.722 63 K HN 0.546 nan 8.250 nan 0.000 0.443 64 Q N 0.393 120.259 119.800 0.109 0.000 2.119 64 Q HA -0.148 4.194 4.340 0.004 0.000 0.201 64 Q C 1.780 177.828 176.000 0.080 0.000 0.972 64 Q CA 1.303 57.241 55.803 0.225 0.000 0.847 64 Q CB -0.367 28.614 28.738 0.405 0.000 0.903 64 Q HN 0.266 nan 8.270 nan 0.000 0.433 65 L N 0.511 121.741 121.223 0.012 0.000 2.275 65 L HA -0.057 4.285 4.340 0.004 0.000 0.215 65 L C 2.137 178.980 176.870 -0.045 0.000 1.119 65 L CA 0.913 55.721 54.840 -0.054 0.000 0.790 65 L CB -0.343 41.677 42.059 -0.066 0.000 0.919 65 L HN 0.201 nan 8.230 nan 0.000 0.443 66 K N -0.064 120.330 120.400 -0.010 0.000 2.589 66 K HA -0.145 4.178 4.320 0.004 0.000 0.192 66 K C 1.601 178.216 176.600 0.026 0.000 1.029 66 K CA 0.573 56.860 56.287 0.000 0.000 1.031 66 K CB 0.169 32.674 32.500 0.007 0.000 0.821 66 K HN 0.346 nan 8.250 nan 0.000 0.502 67 Q N -1.730 118.095 119.800 0.043 0.000 2.313 67 Q HA 0.176 4.518 4.340 0.004 0.000 0.263 67 Q C 1.483 177.522 176.000 0.065 0.000 0.820 67 Q CA 0.134 55.999 55.803 0.104 0.000 0.974 67 Q CB 0.490 29.367 28.738 0.232 0.000 1.156 67 Q HN 0.223 nan 8.270 nan 0.000 0.517 68 A N 1.019 123.755 122.820 -0.141 0.000 1.968 68 A HA -0.077 4.245 4.320 0.004 0.000 0.217 68 A C 1.633 179.167 177.584 -0.085 0.000 1.169 68 A CA 1.035 52.885 52.037 -0.312 0.000 0.638 68 A CB -0.129 18.562 19.000 -0.515 0.000 0.812 68 A HN 0.205 nan 8.150 nan 0.000 0.446 69 K N 0.238 120.606 120.400 -0.054 0.000 2.432 69 K HA 0.030 4.352 4.320 0.004 0.000 0.196 69 K C 0.905 177.490 176.600 -0.025 0.000 1.038 69 K CA 0.539 56.803 56.287 -0.039 0.000 0.986 69 K CB -0.107 32.361 32.500 -0.053 0.000 0.782 69 K HN 0.488 nan 8.250 nan 0.000 0.485 70 N N 0.821 119.516 118.700 -0.009 0.000 2.459 70 N HA -0.040 4.702 4.740 0.004 0.000 0.181 70 N C 0.039 175.547 175.510 -0.003 0.000 1.046 70 N CA 0.732 53.782 53.050 0.000 0.000 0.904 70 N CB 0.196 38.694 38.487 0.018 0.000 0.964 70 N HN 0.092 nan 8.380 nan 0.000 0.444 71 L N 0.710 121.929 121.223 -0.007 0.000 2.333 71 L HA 0.241 4.583 4.340 0.004 0.000 0.280 71 L C 1.370 178.210 176.870 -0.049 0.000 1.004 71 L CA -0.463 54.366 54.840 -0.019 0.000 0.820 71 L CB 2.395 44.457 42.059 0.005 0.000 1.247 71 L HN -0.157 nan 8.230 nan 0.000 0.416 72 E N 1.397 121.555 120.200 -0.069 0.000 2.097 72 E HA -0.134 4.219 4.350 0.004 0.000 0.196 72 E C -0.116 176.385 176.600 -0.165 0.000 1.000 72 E CA 1.280 57.626 56.400 -0.091 0.000 0.804 72 E CB 0.189 29.839 29.700 -0.084 0.000 0.740 72 E HN 0.531 nan 8.360 nan 0.000 0.454 73 N N 0.248 118.776 118.700 -0.288 0.000 2.442 73 N HA 0.315 5.058 4.740 0.004 0.000 0.274 73 N C -0.723 174.506 175.510 -0.469 0.000 1.002 73 N CA -0.161 52.507 53.050 -0.637 0.000 0.910 73 N CB 1.606 39.276 38.487 -1.362 0.000 1.244 73 N HN -0.050 nan 8.380 nan 0.000 0.492 74 I N 2.018 122.448 120.570 -0.234 0.000 2.865 74 I HA 0.502 4.675 4.170 0.004 0.000 0.302 74 I C -0.426 175.723 176.117 0.054 0.000 1.140 74 I CA -0.586 60.661 61.300 -0.088 0.000 1.021 74 I CB 2.408 40.276 38.000 -0.219 0.000 1.233 74 I HN 0.280 nan 8.210 nan 0.000 0.427 75 I N 3.936 124.516 120.570 0.018 0.000 2.418 75 I HA 0.341 4.513 4.170 0.004 0.000 0.287 75 I C -1.089 174.991 176.117 -0.061 0.000 1.008 75 I CA -0.401 60.946 61.300 0.078 0.000 1.104 75 I CB 1.692 39.773 38.000 0.136 0.000 1.264 75 I HN 0.248 nan 8.210 nan 0.000 0.438 76 F N 3.988 124.028 119.950 0.150 0.000 2.361 76 F HA 0.211 4.740 4.527 0.003 0.000 0.364 76 F C 0.551 176.396 175.800 0.076 0.000 1.120 76 F CA -0.606 57.471 58.000 0.128 0.000 1.102 76 F CB 0.708 39.727 39.000 0.033 0.000 1.183 76 F HN 0.390 nan 8.300 nan 0.000 0.476 77 D N 5.213 125.754 120.400 0.236 0.000 2.435 77 D HA 0.273 4.915 4.640 0.004 0.000 0.230 77 D C 0.089 176.490 176.300 0.170 0.000 1.215 77 D CA 0.084 54.180 54.000 0.161 0.000 0.947 77 D CB 0.029 40.890 40.800 0.103 0.000 1.048 77 D HN 0.574 nan 8.370 nan 0.000 0.512 78 R N 1.234 121.826 120.500 0.153 0.000 0.930 78 R HA -0.127 4.216 4.340 0.004 0.000 0.432 78 R C -1.145 175.231 176.300 0.128 0.000 1.364 78 R CA 0.832 57.010 56.100 0.131 0.000 1.105 78 R CB -1.545 28.828 30.300 0.121 0.000 3.282 78 R HN 0.509 nan 8.270 nan 0.000 0.518 79 T N 1.042 115.636 114.554 0.067 0.000 2.883 79 T HA 0.550 4.902 4.350 0.004 0.000 0.284 79 T C 0.685 175.426 174.700 0.067 0.000 1.041 79 T CA -0.520 61.593 62.100 0.023 0.000 1.007 79 T CB 1.066 69.882 68.868 -0.086 0.000 1.220 79 T HN 0.520 nan 8.240 nan 0.000 0.552 80 L N 0.213 121.487 121.223 0.086 0.000 2.465 80 L HA 0.267 4.609 4.340 0.004 0.000 0.224 80 L C 2.025 179.006 176.870 0.185 0.000 1.145 80 L CA 1.114 56.034 54.840 0.134 0.000 0.834 80 L CB -1.013 41.113 42.059 0.112 0.000 0.944 80 L HN 0.683 nan 8.230 nan 0.000 0.451 81 L N -1.338 119.958 121.223 0.122 0.000 2.141 81 L HA -0.145 4.198 4.340 0.004 0.000 0.209 81 L C 2.063 178.808 176.870 -0.207 0.000 1.094 81 L CA 1.116 55.994 54.840 0.063 0.000 0.763 81 L CB -0.432 41.629 42.059 0.004 0.000 0.908 81 L HN 0.331 nan 8.230 nan 0.000 0.437 82 E N -0.393 119.715 120.200 -0.155 0.000 2.318 82 E HA -0.111 4.241 4.350 0.004 0.000 0.193 82 E C 1.455 178.047 176.600 -0.014 0.000 0.998 82 E CA 0.146 56.389 56.400 -0.260 0.000 0.859 82 E CB 0.177 29.826 29.700 -0.084 0.000 0.812 82 E HN 0.395 nan 8.360 nan 0.000 0.492 83 D N 1.096 121.532 120.400 0.060 0.000 2.092 83 D HA -0.125 4.517 4.640 0.004 0.000 0.193 83 D C -0.848 175.532 176.300 0.132 0.000 0.994 83 D CA 1.214 55.296 54.000 0.136 0.000 0.828 83 D CB -1.483 39.392 40.800 0.125 0.000 0.963 83 D HN 0.174 nan 8.370 nan 0.000 0.450 84 P HA -0.062 nan 4.420 nan 0.000 0.221 84 P C 1.668 178.956 177.300 -0.020 0.000 1.145 84 P CA 0.662 63.742 63.100 -0.032 0.000 0.795 84 P CB -0.071 31.442 31.700 -0.311 0.000 0.775 85 I N -2.205 118.299 120.570 -0.109 0.000 2.208 85 I HA -0.264 3.909 4.170 0.004 0.000 0.245 85 I C 1.963 177.975 176.117 -0.175 0.000 1.097 85 I CA 1.564 62.726 61.300 -0.230 0.000 1.363 85 I CB -0.677 36.952 38.000 -0.619 0.000 1.051 85 I HN -0.112 nan 8.210 nan 0.000 0.413 86 F N -0.118 119.770 119.950 -0.103 0.000 2.171 86 F HA -0.255 4.275 4.527 0.005 0.000 0.300 86 F C 2.510 178.289 175.800 -0.035 0.000 1.090 86 F CA 1.447 59.435 58.000 -0.020 0.000 1.293 86 F CB -0.502 38.532 39.000 0.058 0.000 1.013 86 F HN 0.060 nan 8.300 nan 0.000 0.486 87 M N 0.551 120.179 119.600 0.045 0.000 2.175 87 M HA -0.152 4.331 4.480 0.004 0.000 0.264 87 M C 2.104 178.471 176.300 0.111 0.000 1.063 87 M CA 1.661 56.916 55.300 -0.075 0.000 1.119 87 M CB -0.526 31.702 32.600 -0.621 0.000 1.377 87 M HN 0.020 nan 8.290 nan 0.000 0.415 88 K N -0.878 119.599 120.400 0.129 0.000 2.097 88 K HA -0.095 4.227 4.320 0.004 0.000 0.205 88 K C 1.640 178.240 176.600 0.001 0.000 1.050 88 K CA 1.425 57.757 56.287 0.075 0.000 0.938 88 K CB -0.110 32.454 32.500 0.106 0.000 0.718 88 K HN 0.248 nan 8.250 nan 0.000 0.442 89 V N 2.401 122.284 119.914 -0.051 0.000 2.287 89 V HA -0.300 3.823 4.120 0.004 0.000 0.248 89 V C 1.992 178.050 176.094 -0.062 0.000 1.053 89 V CA 2.015 64.244 62.300 -0.119 0.000 1.027 89 V CB -0.584 31.079 31.823 -0.266 0.000 0.646 89 V HN 0.447 nan 8.190 nan 0.000 0.447 90 N N -1.092 117.622 118.700 0.024 0.000 2.309 90 N HA -0.174 4.568 4.740 0.004 0.000 0.182 90 N C 1.767 177.298 175.510 0.034 0.000 1.018 90 N CA 1.529 54.618 53.050 0.066 0.000 0.876 90 N CB -0.218 38.346 38.487 0.129 0.000 0.972 90 N HN 0.697 nan 8.380 nan 0.000 0.434 91 Y N 2.298 122.516 120.300 -0.135 0.000 2.184 91 Y HA -0.104 4.449 4.550 0.004 0.000 0.290 91 Y C 1.653 177.433 175.900 -0.199 0.000 1.129 91 Y CA 1.409 59.366 58.100 -0.237 0.000 1.144 91 Y CB -0.297 37.784 38.460 -0.632 0.000 0.995 91 Y HN -0.088 nan 8.280 nan 0.000 0.513 92 D N 0.465 120.670 120.400 -0.325 0.000 2.218 92 D HA -0.144 4.498 4.640 0.004 0.000 0.204 92 D C 1.794 177.938 176.300 -0.260 0.000 0.976 92 D CA 1.335 55.128 54.000 -0.345 0.000 0.853 92 D CB -0.256 40.445 40.800 -0.164 0.000 0.939 92 D HN 0.416 nan 8.370 nan 0.000 0.481 93 L N 0.516 121.632 121.223 -0.178 0.000 2.591 93 L HA 0.054 4.396 4.340 0.004 0.000 0.228 93 L C 0.045 176.842 176.870 -0.120 0.000 1.133 93 L CA -0.014 54.755 54.840 -0.120 0.000 0.880 93 L CB -0.255 41.770 42.059 -0.058 0.000 1.033 93 L HN -0.048 nan 8.230 nan 0.000 0.450 94 N N 0.492 119.084 118.700 -0.179 0.000 2.735 94 N HA -0.257 4.486 4.740 0.004 0.000 0.248 94 N C 0.209 175.683 175.510 -0.061 0.000 1.083 94 N CA 1.073 54.040 53.050 -0.137 0.000 0.703 94 N CB -1.755 36.659 38.487 -0.121 0.000 1.005 94 N HN 0.569 nan 8.380 nan 0.000 0.550 95 N N -0.591 118.090 118.700 -0.031 0.000 2.236 95 N HA 0.170 4.912 4.740 0.004 0.000 0.196 95 N C -0.531 175.006 175.510 0.045 0.000 1.114 95 N CA 0.114 53.165 53.050 0.001 0.000 0.859 95 N CB 0.940 39.431 38.487 0.006 0.000 0.982 95 N HN -0.044 nan 8.380 nan 0.000 0.493 96 V N 1.822 121.785 119.914 0.081 0.000 2.697 96 V HA 0.048 4.170 4.120 0.004 0.000 0.300 96 V C -1.107 175.096 176.094 0.182 0.000 1.115 96 V CA -1.082 61.307 62.300 0.149 0.000 0.912 96 V CB 1.881 33.840 31.823 0.227 0.000 1.024 96 V HN 0.147 nan 8.190 nan 0.000 0.431 97 D N 3.631 124.118 120.400 0.144 0.000 2.369 97 D HA 0.072 4.715 4.640 0.004 0.000 0.241 97 D C 1.047 177.507 176.300 0.267 0.000 1.271 97 D CA -0.244 53.848 54.000 0.154 0.000 0.942 97 D CB 0.798 41.648 40.800 0.082 0.000 1.129 97 D HN 0.401 nan 8.370 nan 0.000 0.476 98 Q N -0.275 119.689 119.800 0.273 0.000 2.045 98 Q HA -0.157 4.185 4.340 0.004 0.000 0.206 98 Q C 2.073 178.204 176.000 0.217 0.000 0.991 98 Q CA 2.298 58.284 55.803 0.304 0.000 0.851 98 Q CB -0.693 28.186 28.738 0.235 0.000 0.911 98 Q HN 0.671 nan 8.270 nan 0.000 0.418 99 T N 1.784 116.424 114.554 0.144 0.000 2.570 99 T HA -0.186 4.166 4.350 0.004 0.000 0.266 99 T C 1.307 176.078 174.700 0.118 0.000 1.071 99 T CA 1.829 63.988 62.100 0.098 0.000 1.172 99 T CB -0.488 68.407 68.868 0.045 0.000 0.864 99 T HN 0.282 nan 8.240 nan 0.000 0.421 100 D N -0.244 120.224 120.400 0.113 0.000 2.221 100 D HA -0.078 4.565 4.640 0.004 0.000 0.204 100 D C 1.615 178.144 176.300 0.381 0.000 0.982 100 D CA 0.799 54.892 54.000 0.154 0.000 0.857 100 D CB -0.365 40.469 40.800 0.057 0.000 0.934 100 D HN 0.481 nan 8.370 nan 0.000 0.475 101 Y N 1.394 121.795 120.300 0.168 0.000 2.243 101 Y HA -0.016 4.537 4.550 0.005 0.000 0.293 101 Y C 1.823 177.786 175.900 0.105 0.000 1.124 101 Y CA 1.202 59.353 58.100 0.085 0.000 1.159 101 Y CB -0.268 38.091 38.460 -0.168 0.000 1.008 101 Y HN -0.059 nan 8.280 nan 0.000 0.527 102 N N -0.988 117.753 118.700 0.069 0.000 2.166 102 N HA -0.178 4.564 4.740 0.004 0.000 0.186 102 N C 1.548 177.089 175.510 0.052 0.000 1.019 102 N CA 1.697 54.751 53.050 0.007 0.000 0.856 102 N CB -0.110 38.417 38.487 0.067 0.000 0.993 102 N HN 0.338 nan 8.380 nan 0.000 0.426 103 T N 0.290 114.929 114.554 0.140 0.000 2.708 103 T HA -0.180 4.172 4.350 0.004 0.000 0.266 103 T C 1.638 176.483 174.700 0.241 0.000 1.037 103 T CA 1.052 63.264 62.100 0.186 0.000 1.146 103 T CB -0.432 68.570 68.868 0.223 0.000 0.865 103 T HN 0.337 nan 8.240 nan 0.000 0.435 104 Y N 1.526 121.902 120.300 0.126 0.000 2.114 104 Y HA -0.132 4.420 4.550 0.004 0.000 0.284 104 Y C 2.132 178.103 175.900 0.118 0.000 1.143 104 Y CA 1.164 59.332 58.100 0.113 0.000 1.135 104 Y CB -0.290 38.151 38.460 -0.032 0.000 0.980 104 Y HN 0.042 nan 8.280 nan 0.000 0.499 105 I N 0.702 121.315 120.570 0.071 0.000 2.127 105 I HA -0.303 3.870 4.170 0.004 0.000 0.241 105 I C 2.245 178.382 176.117 0.033 0.000 1.075 105 I CA 1.956 63.238 61.300 -0.030 0.000 1.334 105 I CB -1.567 36.284 38.000 -0.248 0.000 1.040 105 I HN 0.355 nan 8.210 nan 0.000 0.405 106 D N 0.863 121.288 120.400 0.042 0.000 2.137 106 D HA -0.300 4.343 4.640 0.004 0.000 0.189 106 D C 2.218 178.568 176.300 0.083 0.000 0.998 106 D CA 1.522 55.560 54.000 0.062 0.000 0.839 106 D CB -0.457 40.389 40.800 0.077 0.000 0.962 106 D HN 0.203 nan 8.370 nan 0.000 0.446 107 F N 0.488 120.407 119.950 -0.053 0.000 2.024 107 F HA -0.331 4.198 4.527 0.002 0.000 0.296 107 F C 2.329 178.049 175.800 -0.133 0.000 1.137 107 F CA 2.315 60.262 58.000 -0.088 0.000 1.200 107 F CB -1.471 37.472 39.000 -0.096 0.000 0.954 107 F HN 0.153 nan 8.300 nan 0.000 0.497 108 Y N 1.861 121.866 120.300 -0.493 0.000 2.133 108 Y HA -0.388 4.165 4.550 0.004 0.000 0.279 108 Y C 2.204 177.879 175.900 -0.376 0.000 1.209 108 Y CA 2.558 60.305 58.100 -0.589 0.000 1.152 108 Y CB -0.799 37.353 38.460 -0.513 0.000 0.961 108 Y HN 0.277 nan 8.280 nan 0.000 0.512 109 N N -0.532 118.022 118.700 -0.243 0.000 2.336 109 N HA -0.083 4.659 4.740 0.004 0.000 0.177 109 N C 0.797 176.168 175.510 -0.232 0.000 1.018 109 N CA 1.213 54.115 53.050 -0.248 0.000 0.878 109 N CB -0.378 38.071 38.487 -0.064 0.000 0.997 109 N HN 0.466 nan 8.380 nan 0.000 0.433 110 N N 0.102 118.694 118.700 -0.181 0.000 2.254 110 N HA 0.108 4.850 4.740 0.004 0.000 0.190 110 N C 1.249 176.665 175.510 -0.155 0.000 1.107 110 N CA 0.156 53.128 53.050 -0.130 0.000 0.869 110 N CB 1.063 39.516 38.487 -0.056 0.000 0.983 110 N HN 0.051 nan 8.380 nan 0.000 0.487 111 V N -0.492 119.257 119.914 -0.275 0.000 2.950 111 V HA 0.087 4.209 4.120 0.004 0.000 0.231 111 V C 2.151 177.995 176.094 -0.415 0.000 1.205 111 V CA 0.335 62.448 62.300 -0.312 0.000 1.239 111 V CB -0.173 31.440 31.823 -0.351 0.000 1.050 111 V HN -0.134 nan 8.190 nan 0.000 0.498 112 V N 0.757 120.289 119.914 -0.638 0.000 2.239 112 V HA -0.070 4.052 4.120 0.004 0.000 0.242 112 V C 1.488 177.316 176.094 -0.443 0.000 1.038 112 V CA 1.106 63.068 62.300 -0.564 0.000 1.002 112 V CB -0.545 30.877 31.823 -0.669 0.000 0.641 112 V HN 0.309 nan 8.190 nan 0.000 0.449 124 S N 0.595 115.911 115.700 -0.641 0.000 2.457 124 S HA 0.549 5.021 4.470 0.004 0.000 0.216 124 S C -0.324 174.054 174.600 -0.370 0.000 1.392 124 S CA -0.401 57.554 58.200 -0.409 0.000 1.102 124 S CB -0.417 62.659 63.200 -0.206 0.000 1.114 124 S HN 0.185 nan 8.310 nan 0.000 0.484 125 F N 2.106 122.064 119.950 0.014 0.000 2.443 125 F HA 0.262 4.792 4.527 0.004 0.000 0.353 125 F C 1.476 177.304 175.800 0.048 0.000 1.101 125 F CA -0.652 57.371 58.000 0.038 0.000 1.226 125 F CB 0.615 39.630 39.000 0.024 0.000 1.140 125 F HN 0.381 nan 8.300 nan 0.000 0.557 126 D N 1.756 122.308 120.400 0.254 0.000 2.224 126 D HA 0.023 4.666 4.640 0.004 0.000 0.205 126 D C 0.152 176.547 176.300 0.158 0.000 0.965 126 D CA 1.360 55.458 54.000 0.162 0.000 0.852 126 D CB 0.360 41.244 40.800 0.140 0.000 0.947 126 D HN 0.390 nan 8.370 nan 0.000 0.494 127 I N -0.444 120.244 120.570 0.196 0.000 2.787 127 I HA 0.164 4.336 4.170 0.004 0.000 0.294 127 I C -1.843 174.336 176.117 0.104 0.000 1.365 127 I CA -0.699 60.691 61.300 0.149 0.000 1.029 127 I CB 2.295 40.375 38.000 0.134 0.000 1.313 127 I HN -0.451 nan 8.210 nan 0.000 0.431 128 V N 7.903 127.836 119.914 0.033 0.000 2.349 128 V HA 0.436 4.558 4.120 0.004 0.000 0.284 128 V C -0.024 176.159 176.094 0.148 0.000 1.014 128 V CA -0.398 61.850 62.300 -0.087 0.000 0.826 128 V CB 1.303 32.801 31.823 -0.541 0.000 1.009 128 V HN 0.431 nan 8.190 nan 0.000 0.431 129 I N 5.537 126.245 120.570 0.229 0.000 2.291 129 I HA 0.225 4.397 4.170 0.004 0.000 0.292 129 I C -0.554 175.801 176.117 0.396 0.000 1.064 129 I CA -0.504 60.989 61.300 0.321 0.000 1.269 129 I CB 0.514 38.684 38.000 0.284 0.000 1.418 129 I HN 0.565 nan 8.210 nan 0.000 0.485 130 Y N 8.183 128.616 120.300 0.221 0.000 2.556 130 Y HA 0.315 4.868 4.550 0.004 0.000 0.352 130 Y C -0.138 175.805 175.900 0.071 0.000 1.006 130 Y CA -1.323 56.948 58.100 0.285 0.000 1.277 130 Y CB 0.377 38.907 38.460 0.117 0.000 1.136 130 Y HN 0.382 nan 8.280 nan 0.000 0.523 131 L N 7.896 129.233 121.223 0.190 0.000 2.451 131 L HA 0.215 4.557 4.340 0.004 0.000 0.272 131 L C 0.700 177.372 176.870 -0.330 0.000 1.258 131 L CA 0.075 54.856 54.840 -0.098 0.000 1.132 131 L CB -0.308 41.736 42.059 -0.026 0.000 1.361 131 L HN 0.481 nan 8.230 nan 0.000 0.438 132 R N 2.114 122.192 120.500 -0.703 0.000 2.401 132 R HA 0.465 4.807 4.340 0.004 0.000 0.299 132 R C -0.904 175.174 176.300 -0.369 0.000 1.064 132 R CA 0.005 55.627 56.100 -0.796 0.000 1.000 132 R CB 1.018 30.781 30.300 -0.895 0.000 0.973 132 R HN 0.330 nan 8.270 nan 0.000 0.438 133 V N 3.823 123.590 119.914 -0.246 0.000 3.000 133 V HA 0.303 4.426 4.120 0.004 0.000 0.300 133 V C -0.857 175.178 176.094 -0.098 0.000 1.251 133 V CA -0.544 61.664 62.300 -0.154 0.000 0.972 133 V CB 2.553 34.291 31.823 -0.142 0.000 1.065 133 V HN 1.044 nan 8.190 nan 0.000 0.431 134 S N 3.151 118.804 115.700 -0.077 0.000 2.593 134 S HA 0.218 4.691 4.470 0.004 0.000 0.269 134 S C 1.099 175.676 174.600 -0.039 0.000 1.334 134 S CA 0.356 58.529 58.200 -0.045 0.000 1.015 134 S CB 1.273 64.449 63.200 -0.039 0.000 0.912 134 S HN 0.934 nan 8.310 nan 0.000 0.541 135 T N 1.565 116.113 114.554 -0.010 0.000 2.821 135 T HA -0.080 4.273 4.350 0.004 0.000 0.267 135 T C 1.628 176.319 174.700 -0.015 0.000 1.046 135 T CA 1.262 63.365 62.100 0.005 0.000 1.139 135 T CB -0.319 68.582 68.868 0.054 0.000 0.871 135 T HN 0.629 nan 8.240 nan 0.000 0.454 136 K N 0.993 121.385 120.400 -0.014 0.000 2.001 136 K HA -0.140 4.182 4.320 0.004 0.000 0.214 136 K C 2.653 179.224 176.600 -0.049 0.000 1.050 136 K CA 1.884 58.157 56.287 -0.022 0.000 0.934 136 K CB -0.720 31.769 32.500 -0.018 0.000 0.718 136 K HN 0.303 nan 8.250 nan 0.000 0.443 137 T N 1.296 115.817 114.554 -0.056 0.000 2.607 137 T HA -0.227 4.126 4.350 0.004 0.000 0.267 137 T C 2.053 176.694 174.700 -0.098 0.000 1.049 137 T CA 1.642 63.699 62.100 -0.071 0.000 1.162 137 T CB -0.509 68.317 68.868 -0.071 0.000 0.863 137 T HN 0.388 nan 8.240 nan 0.000 0.424 138 A N 1.349 124.100 122.820 -0.114 0.000 1.884 138 A HA -0.142 4.180 4.320 0.004 0.000 0.219 138 A C 2.340 179.782 177.584 -0.236 0.000 1.197 138 A CA 1.825 53.761 52.037 -0.168 0.000 0.637 138 A CB -1.051 17.849 19.000 -0.166 0.000 0.827 138 A HN 0.560 nan 8.150 nan 0.000 0.450 139 I N 0.701 121.144 120.570 -0.211 0.000 2.151 139 I HA -0.314 3.858 4.170 0.004 0.000 0.243 139 I C 2.868 178.885 176.117 -0.166 0.000 1.080 139 I CA 1.873 63.035 61.300 -0.230 0.000 1.339 139 I CB -0.366 37.579 38.000 -0.091 0.000 1.039 139 I HN 0.538 nan 8.210 nan 0.000 0.409 140 S N 0.558 116.191 115.700 -0.112 0.000 2.406 140 S HA -0.092 4.380 4.470 0.004 0.000 0.228 140 S C 2.070 176.614 174.600 -0.093 0.000 1.020 140 S CA 0.467 58.616 58.200 -0.084 0.000 0.965 140 S CB -0.401 62.763 63.200 -0.059 0.000 0.798 140 S HN 0.376 nan 8.310 nan 0.000 0.488 141 R N 0.548 120.981 120.500 -0.112 0.000 2.148 141 R HA 0.212 4.554 4.340 0.004 0.000 0.227 141 R C 2.059 178.284 176.300 -0.126 0.000 1.103 141 R CA 1.246 57.281 56.100 -0.108 0.000 0.983 141 R CB -0.457 29.778 30.300 -0.109 0.000 0.874 141 R HN 0.480 nan 8.270 nan 0.000 0.451 142 I N 0.617 121.076 120.570 -0.185 0.000 2.286 142 I HA -0.259 3.913 4.170 0.004 0.000 0.245 142 I C 2.061 178.108 176.117 -0.116 0.000 1.104 142 I CA 1.339 62.520 61.300 -0.199 0.000 1.397 142 I CB -0.104 37.669 38.000 -0.378 0.000 1.072 142 I HN 0.074 nan 8.210 nan 0.000 0.417 143 K N 0.742 121.081 120.400 -0.102 0.000 2.026 143 K HA -0.223 4.099 4.320 0.004 0.000 0.208 143 K C 2.229 178.803 176.600 -0.044 0.000 1.048 143 K CA 1.402 57.654 56.287 -0.058 0.000 0.929 143 K CB -0.130 32.341 32.500 -0.050 0.000 0.713 143 K HN 0.153 nan 8.250 nan 0.000 0.439 144 K N 0.595 120.965 120.400 -0.050 0.000 2.025 144 K HA -0.112 4.211 4.320 0.004 0.000 0.207 144 K C 1.690 178.270 176.600 -0.033 0.000 1.049 144 K CA 1.464 57.728 56.287 -0.038 0.000 0.933 144 K CB 0.199 32.674 32.500 -0.042 0.000 0.714 144 K HN -0.031 nan 8.250 nan 0.000 0.438 145 R N -1.284 119.191 120.500 -0.042 0.000 2.521 145 R HA 0.147 4.490 4.340 0.004 0.000 0.289 145 R C 1.259 177.543 176.300 -0.026 0.000 0.936 145 R CA 0.083 56.163 56.100 -0.033 0.000 1.089 145 R CB 1.094 31.372 30.300 -0.038 0.000 1.348 145 R HN 0.216 nan 8.270 nan 0.000 0.536 146 G N 1.042 109.823 108.800 -0.032 0.000 2.937 146 G HA2 0.076 4.039 3.960 0.004 0.000 0.160 146 G HA3 0.076 4.039 3.960 0.004 0.000 0.160 146 G C -0.082 174.843 174.900 0.041 0.000 1.863 146 G CA 0.029 45.125 45.100 -0.006 0.000 0.941 146 G HN 0.111 nan 8.290 nan 0.000 0.419 147 R N -2.049 118.502 120.500 0.085 0.000 2.752 147 R HA 0.393 4.735 4.340 0.004 0.000 0.271 147 R C 0.986 177.363 176.300 0.129 0.000 1.026 147 R CA -0.410 55.774 56.100 0.140 0.000 0.901 147 R CB 1.043 31.504 30.300 0.267 0.000 1.243 147 R HN 0.290 nan 8.270 nan 0.000 0.463 148 S N 1.044 116.822 115.700 0.129 0.000 2.365 148 S HA -0.199 4.274 4.470 0.004 0.000 0.225 148 S C 1.299 175.945 174.600 0.076 0.000 1.039 148 S CA 2.039 60.291 58.200 0.088 0.000 1.033 148 S CB -0.157 63.094 63.200 0.085 0.000 0.887 148 S HN 0.554 nan 8.310 nan 0.000 0.447 149 E N 1.093 121.364 120.200 0.119 0.000 2.152 149 E HA -0.058 4.294 4.350 0.004 0.000 0.192 149 E C 1.860 178.407 176.600 -0.089 0.000 0.983 149 E CA 0.753 57.171 56.400 0.031 0.000 0.818 149 E CB -0.141 29.508 29.700 -0.086 0.000 0.758 149 E HN 0.574 nan 8.360 nan 0.000 0.467 150 E N 0.066 120.249 120.200 -0.029 0.000 2.418 150 E HA -0.036 4.316 4.350 0.004 0.000 0.197 150 E C 1.430 178.016 176.600 -0.024 0.000 1.026 150 E CA 0.250 56.570 56.400 -0.132 0.000 0.862 150 E CB 0.073 29.833 29.700 0.099 0.000 0.799 150 E HN 0.283 nan 8.360 nan 0.000 0.518 151 L N 0.167 121.379 121.223 -0.019 0.000 2.341 151 L HA -0.044 4.299 4.340 0.004 0.000 0.214 151 L C 2.048 178.912 176.870 -0.009 0.000 1.115 151 L CA 0.334 55.181 54.840 0.013 0.000 0.820 151 L CB -0.167 41.897 42.059 0.009 0.000 0.944 151 L HN 0.181 nan 8.230 nan 0.000 0.452 152 L N 0.317 121.498 121.223 -0.070 0.000 2.027 152 L HA -0.085 4.257 4.340 0.004 0.000 0.206 152 L C 1.158 177.970 176.870 -0.098 0.000 1.074 152 L CA 0.651 55.449 54.840 -0.070 0.000 0.745 152 L CB -0.334 41.691 42.059 -0.057 0.000 0.898 152 L HN 0.227 nan 8.230 nan 0.000 0.433 153 I N -1.189 119.264 120.570 -0.194 0.000 2.779 153 I HA 0.391 4.563 4.170 0.004 0.000 0.285 153 I C 0.993 177.014 176.117 -0.159 0.000 1.134 153 I CA -0.361 60.795 61.300 -0.240 0.000 1.398 153 I CB -0.111 37.602 38.000 -0.477 0.000 1.404 153 I HN -0.093 nan 8.210 nan 0.000 0.587 154 G N 2.979 111.697 108.800 -0.137 0.000 2.732 154 G HA2 0.098 4.060 3.960 0.004 0.000 0.244 154 G HA3 0.098 4.060 3.960 0.004 0.000 0.244 154 G C 0.335 175.199 174.900 -0.060 0.000 1.226 154 G CA -0.383 44.680 45.100 -0.062 0.000 0.860 154 G HN 0.884 nan 8.290 nan 0.000 0.583 155 E N -0.190 120.042 120.200 0.054 0.000 2.285 155 E HA -0.073 4.279 4.350 0.004 0.000 0.194 155 E C 2.273 178.929 176.600 0.093 0.000 0.997 155 E CA 0.971 57.476 56.400 0.175 0.000 0.845 155 E CB 0.140 29.964 29.700 0.206 0.000 0.782 155 E HN 0.847 nan 8.360 nan 0.000 0.491 156 E N 0.535 120.750 120.200 0.025 0.000 2.130 156 E HA -0.299 4.053 4.350 0.004 0.000 0.196 156 E C 1.830 178.418 176.600 -0.021 0.000 0.998 156 E CA 1.253 57.658 56.400 0.008 0.000 0.806 156 E CB -0.665 29.030 29.700 -0.009 0.000 0.738 156 E HN 0.379 nan 8.360 nan 0.000 0.459 157 Y N 0.471 120.625 120.300 -0.242 0.000 2.151 157 Y HA -0.251 4.302 4.550 0.004 0.000 0.284 157 Y C 1.609 177.342 175.900 -0.279 0.000 1.166 157 Y CA 2.056 59.942 58.100 -0.357 0.000 1.163 157 Y CB -0.326 37.771 38.460 -0.605 0.000 0.974 157 Y HN 0.101 nan 8.280 nan 0.000 0.511 158 W N 0.403 121.775 121.300 0.119 0.000 2.436 158 W HA -0.056 4.606 4.660 0.003 0.000 0.284 158 W C 2.250 178.742 176.519 -0.044 0.000 1.225 158 W CA 0.875 58.237 57.345 0.029 0.000 1.271 158 W CB -0.196 29.310 29.460 0.076 0.000 1.114 158 W HN 0.067 nan 8.180 nan 0.000 0.559 159 E N -0.159 120.135 120.200 0.157 0.000 2.107 159 E HA -0.139 4.214 4.350 0.004 0.000 0.191 159 E C 2.010 178.617 176.600 0.012 0.000 0.982 159 E CA 1.780 58.227 56.400 0.077 0.000 0.809 159 E CB -0.250 29.485 29.700 0.057 0.000 0.756 159 E HN 0.154 nan 8.360 nan 0.000 0.459 160 T N 1.463 115.982 114.554 -0.057 0.000 2.812 160 T HA -0.103 4.249 4.350 0.004 0.000 0.264 160 T C 1.835 176.460 174.700 -0.126 0.000 1.042 160 T CA 0.522 62.563 62.100 -0.098 0.000 1.140 160 T CB -0.213 68.568 68.868 -0.145 0.000 0.870 160 T HN 0.022 nan 8.240 nan 0.000 0.445 161 L N 2.333 123.428 121.223 -0.212 0.000 1.990 161 L HA -0.127 4.215 4.340 0.004 0.000 0.213 161 L C 2.114 178.990 176.870 0.010 0.000 1.072 161 L CA 1.863 56.582 54.840 -0.202 0.000 0.755 161 L CB -0.936 40.971 42.059 -0.253 0.000 0.889 161 L HN 0.124 nan 8.230 nan 0.000 0.432 162 N N -0.301 118.434 118.700 0.059 0.000 2.058 162 N HA -0.218 4.524 4.740 0.004 0.000 0.191 162 N C 1.888 177.472 175.510 0.124 0.000 1.037 162 N CA 1.724 54.836 53.050 0.103 0.000 0.848 162 N CB -0.135 38.395 38.487 0.072 0.000 1.021 162 N HN 0.327 nan 8.380 nan 0.000 0.422 163 K N -0.005 120.437 120.400 0.071 0.000 2.089 163 K HA -0.113 4.209 4.320 0.004 0.000 0.210 163 K C 1.600 178.244 176.600 0.073 0.000 1.048 163 K CA 1.269 57.595 56.287 0.065 0.000 0.926 163 K CB -0.135 32.382 32.500 0.028 0.000 0.714 163 K HN 0.298 nan 8.250 nan 0.000 0.448 164 N N -0.309 118.410 118.700 0.032 0.000 2.309 164 N HA -0.127 4.615 4.740 0.004 0.000 0.182 164 N C 1.664 177.184 175.510 0.017 0.000 1.018 164 N CA 1.045 54.096 53.050 0.001 0.000 0.876 164 N CB -0.081 38.352 38.487 -0.091 0.000 0.972 164 N HN 0.251 nan 8.380 nan 0.000 0.434 165 Y N 1.469 121.757 120.300 -0.020 0.000 2.200 165 Y HA -0.182 4.370 4.550 0.004 0.000 0.290 165 Y C 2.545 178.528 175.900 0.139 0.000 1.137 165 Y CA 1.323 59.422 58.100 -0.002 0.000 1.163 165 Y CB -0.015 38.394 38.460 -0.085 0.000 0.988 165 Y HN 0.008 nan 8.280 nan 0.000 0.518 166 E N 0.550 120.944 120.200 0.324 0.000 2.031 166 E HA -0.232 4.120 4.350 0.004 0.000 0.193 166 E C 2.017 178.756 176.600 0.231 0.000 0.994 166 E CA 1.583 58.174 56.400 0.319 0.000 0.800 166 E CB -0.244 29.604 29.700 0.247 0.000 0.752 166 E HN 0.334 nan 8.360 nan 0.000 0.447 167 E N -0.623 119.670 120.200 0.155 0.000 2.108 167 E HA -0.232 4.121 4.350 0.004 0.000 0.203 167 E C 1.890 178.542 176.600 0.086 0.000 1.022 167 E CA 1.722 58.179 56.400 0.094 0.000 0.823 167 E CB -0.567 29.181 29.700 0.080 0.000 0.744 167 E HN 0.384 nan 8.360 nan 0.000 0.456 168 F N -0.688 119.263 119.950 0.001 0.000 2.146 168 F HA -0.192 4.338 4.527 0.004 0.000 0.298 168 F C 2.162 177.939 175.800 -0.038 0.000 1.096 168 F CA 1.674 59.676 58.000 0.003 0.000 1.275 168 F CB -0.471 38.525 39.000 -0.007 0.000 1.008 168 F HN 0.188 nan 8.300 nan 0.000 0.480 169 Y N 1.425 121.722 120.300 -0.005 0.000 2.128 169 Y HA -0.228 4.324 4.550 0.004 0.000 0.284 169 Y C 2.260 177.909 175.900 -0.418 0.000 1.154 169 Y CA 2.074 59.885 58.100 -0.481 0.000 1.149 169 Y CB -0.668 37.470 38.460 -0.536 0.000 0.976 169 Y HN -0.024 nan 8.280 nan 0.000 0.505 170 K N -0.174 119.983 120.400 -0.405 0.000 2.148 170 K HA -0.181 4.142 4.320 0.004 0.000 0.204 170 K C 2.081 178.453 176.600 -0.380 0.000 1.050 170 K CA 1.652 57.673 56.287 -0.445 0.000 0.942 170 K CB -0.127 32.283 32.500 -0.150 0.000 0.724 170 K HN 0.542 nan 8.250 nan 0.000 0.446 171 Q N -0.025 119.596 119.800 -0.298 0.000 2.187 171 Q HA 0.002 4.344 4.340 0.004 0.000 0.199 171 Q C 1.036 176.886 176.000 -0.249 0.000 0.957 171 Q CA 0.760 56.421 55.803 -0.237 0.000 0.857 171 Q CB 0.272 28.884 28.738 -0.211 0.000 0.929 171 Q HN 0.268 nan 8.270 nan 0.000 0.453 172 N N -0.148 118.358 118.700 -0.323 0.000 2.187 172 N HA 0.010 4.753 4.740 0.004 0.000 0.212 172 N C 1.246 176.808 175.510 0.087 0.000 1.152 172 N CA 0.097 53.114 53.050 -0.055 0.000 0.872 172 N CB 1.105 39.620 38.487 0.047 0.000 1.025 172 N HN 0.015 nan 8.380 nan 0.000 0.514 173 V N 0.535 120.217 119.914 -0.387 0.000 2.380 173 V HA -0.265 3.858 4.120 0.004 0.000 0.251 173 V C 1.271 177.307 176.094 -0.096 0.000 1.063 173 V CA 1.847 63.844 62.300 -0.505 0.000 1.055 173 V CB -0.419 30.757 31.823 -1.079 0.000 0.657 173 V HN 0.208 nan 8.190 nan 0.000 0.455 174 Y N 0.125 120.447 120.300 0.037 0.000 2.523 174 Y HA 0.163 4.715 4.550 0.004 0.000 0.279 174 Y C 2.191 178.087 175.900 -0.005 0.000 1.139 174 Y CA 0.513 58.628 58.100 0.026 0.000 1.296 174 Y CB -0.188 38.258 38.460 -0.024 0.000 1.045 174 Y HN 0.400 nan 8.280 nan 0.000 0.538 175 D N -1.105 119.345 120.400 0.084 0.000 2.366 175 D HA 0.079 4.722 4.640 0.004 0.000 0.205 175 D C -0.342 175.635 176.300 -0.538 0.000 1.022 175 D CA 0.599 54.449 54.000 -0.250 0.000 0.868 175 D CB 0.320 40.866 40.800 -0.423 0.000 0.953 175 D HN 0.138 nan 8.370 nan 0.000 0.514 176 F N 0.462 120.445 119.950 0.054 0.000 2.576 176 F HA 0.333 4.862 4.527 0.003 0.000 0.313 176 F C -2.071 173.664 175.800 -0.108 0.000 1.078 176 F CA -2.571 55.350 58.000 -0.132 0.000 0.921 176 F CB 1.776 40.479 39.000 -0.495 0.000 1.232 176 F HN -0.347 nan 8.300 nan 0.000 0.459 177 P HA 0.122 nan 4.420 nan 0.000 0.230 177 P C -0.565 176.818 177.300 0.138 0.000 1.791 177 P CA 0.095 63.271 63.100 0.126 0.000 1.020 177 P CB -0.713 31.054 31.700 0.111 0.000 1.977 178 F N 1.750 121.851 119.950 0.252 0.000 2.563 178 F HA 0.208 4.737 4.527 0.004 0.000 0.363 178 F C 0.853 176.859 175.800 0.343 0.000 1.123 178 F CA 0.229 58.386 58.000 0.262 0.000 1.307 178 F CB 0.347 39.539 39.000 0.320 0.000 1.115 178 F HN 0.120 nan 8.300 nan 0.000 0.592 179 F N 4.337 124.506 119.950 0.365 0.000 2.612 179 F HA 0.520 5.049 4.527 0.004 0.000 0.332 179 F C -1.428 174.489 175.800 0.195 0.000 1.167 179 F CA -1.144 56.997 58.000 0.235 0.000 0.970 179 F CB 0.694 39.790 39.000 0.159 0.000 1.234 179 F HN 0.051 nan 8.300 nan 0.000 0.453 180 V N 6.658 126.343 119.914 -0.381 0.000 2.461 180 V HA 0.419 4.542 4.120 0.004 0.000 0.275 180 V C -0.302 175.360 176.094 -0.721 0.000 1.047 180 V CA -0.589 61.434 62.300 -0.462 0.000 0.955 180 V CB 1.161 32.756 31.823 -0.380 0.000 0.988 180 V HN 0.553 nan 8.190 nan 0.000 0.471 181 V N 3.884 123.482 119.914 -0.527 0.000 2.384 181 V HA 0.280 4.402 4.120 0.004 0.000 0.287 181 V C 0.054 175.959 176.094 -0.315 0.000 1.020 181 V CA -0.675 61.386 62.300 -0.399 0.000 0.850 181 V CB 1.841 33.518 31.823 -0.244 0.000 0.987 181 V HN 0.898 nan 8.190 nan 0.000 0.436 182 D N 4.358 124.610 120.400 -0.246 0.000 2.356 182 D HA 0.124 4.767 4.640 0.004 0.000 0.272 182 D C 0.960 177.162 176.300 -0.163 0.000 1.337 182 D CA 0.332 54.212 54.000 -0.200 0.000 0.970 182 D CB 1.534 42.249 40.800 -0.142 0.000 1.092 182 D HN 0.670 nan 8.370 nan 0.000 0.516 183 A N 4.575 127.286 122.820 -0.183 0.000 2.235 183 A HA -0.058 4.264 4.320 0.004 0.000 0.208 183 A C 1.754 179.274 177.584 -0.106 0.000 1.172 183 A CA 0.333 52.288 52.037 -0.138 0.000 0.786 183 A CB -0.015 18.894 19.000 -0.151 0.000 0.804 183 A HN 0.489 nan 8.150 nan 0.000 0.479 184 E N 0.077 120.214 120.200 -0.104 0.000 2.208 184 E HA 0.008 4.361 4.350 0.004 0.000 0.193 184 E C 0.636 177.198 176.600 -0.063 0.000 0.988 184 E CA 0.140 56.492 56.400 -0.079 0.000 0.828 184 E CB -0.265 29.390 29.700 -0.075 0.000 0.763 184 E HN 0.627 nan 8.360 nan 0.000 0.478 185 L N 1.636 122.820 121.223 -0.064 0.000 2.479 185 L HA 0.009 4.351 4.340 0.004 0.000 0.270 185 L C 0.961 177.807 176.870 -0.040 0.000 1.236 185 L CA -0.308 54.504 54.840 -0.048 0.000 0.823 185 L CB 0.074 42.105 42.059 -0.046 0.000 1.098 185 L HN -0.058 nan 8.230 nan 0.000 0.500 186 D N 0.058 120.440 120.400 -0.030 0.000 2.443 186 D HA -0.001 4.641 4.640 0.004 0.000 0.239 186 D C 1.017 177.304 176.300 -0.022 0.000 1.136 186 D CA -0.094 53.891 54.000 -0.024 0.000 0.879 186 D CB 1.545 42.334 40.800 -0.018 0.000 1.195 186 D HN 0.237 nan 8.370 nan 0.000 0.443 187 V N 4.719 124.621 119.914 -0.021 0.000 2.324 187 V HA -0.289 3.833 4.120 0.004 0.000 0.250 187 V C 2.354 178.443 176.094 -0.008 0.000 1.060 187 V CA 1.901 64.191 62.300 -0.016 0.000 1.042 187 V CB -0.481 31.333 31.823 -0.016 0.000 0.650 187 V HN 0.608 nan 8.190 nan 0.000 0.450 188 K N -0.218 120.177 120.400 -0.008 0.000 2.097 188 K HA -0.154 4.169 4.320 0.004 0.000 0.206 188 K C 2.220 178.821 176.600 0.002 0.000 1.049 188 K CA 1.904 58.189 56.287 -0.004 0.000 0.933 188 K CB -0.444 32.053 32.500 -0.005 0.000 0.717 188 K HN 0.481 nan 8.250 nan 0.000 0.442 189 T N 1.273 115.826 114.554 -0.001 0.000 2.896 189 T HA -0.092 4.260 4.350 0.004 0.000 0.263 189 T C 1.813 176.520 174.700 0.011 0.000 1.050 189 T CA 0.926 63.029 62.100 0.004 0.000 1.140 189 T CB -0.010 68.856 68.868 -0.004 0.000 0.877 189 T HN 0.257 nan 8.240 nan 0.000 0.457 190 Q N 0.289 120.090 119.800 0.003 0.000 2.020 190 Q HA -0.070 4.273 4.340 0.004 0.000 0.202 190 Q C 2.310 178.333 176.000 0.039 0.000 0.982 190 Q CA 1.109 56.919 55.803 0.010 0.000 0.838 190 Q CB -0.239 28.494 28.738 -0.008 0.000 0.899 190 Q HN 0.359 nan 8.270 nan 0.000 0.423 191 I N 1.182 121.768 120.570 0.027 0.000 2.151 191 I HA -0.288 3.885 4.170 0.004 0.000 0.243 191 I C 2.250 178.390 176.117 0.038 0.000 1.080 191 I CA 1.559 62.877 61.300 0.031 0.000 1.339 191 I CB -1.208 36.800 38.000 0.013 0.000 1.039 191 I HN 0.332 nan 8.210 nan 0.000 0.409 192 E N 0.762 120.981 120.200 0.031 0.000 2.070 192 E HA -0.233 4.120 4.350 0.004 0.000 0.197 192 E C 2.426 179.060 176.600 0.058 0.000 1.004 192 E CA 1.327 57.747 56.400 0.033 0.000 0.805 192 E CB -0.108 29.607 29.700 0.025 0.000 0.744 192 E HN 0.423 nan 8.360 nan 0.000 0.451 193 L N 0.248 121.522 121.223 0.085 0.000 2.093 193 L HA -0.170 4.172 4.340 0.004 0.000 0.208 193 L C 2.389 179.393 176.870 0.222 0.000 1.085 193 L CA 0.795 55.727 54.840 0.155 0.000 0.755 193 L CB -0.225 41.931 42.059 0.162 0.000 0.904 193 L HN 0.256 nan 8.230 nan 0.000 0.435 194 I N -1.131 119.556 120.570 0.196 0.000 2.286 194 I HA -0.255 3.917 4.170 0.004 0.000 0.245 194 I C 2.452 178.610 176.117 0.068 0.000 1.104 194 I CA 0.825 62.245 61.300 0.200 0.000 1.397 194 I CB -0.145 37.957 38.000 0.169 0.000 1.072 194 I HN 0.234 nan 8.210 nan 0.000 0.417 195 M N 0.357 119.982 119.600 0.042 0.000 2.159 195 M HA -0.164 4.318 4.480 0.004 0.000 0.263 195 M C 1.889 178.183 176.300 -0.010 0.000 1.063 195 M CA 1.612 56.915 55.300 0.005 0.000 1.110 195 M CB -1.544 31.055 32.600 -0.001 0.000 1.374 195 M HN 0.260 nan 8.290 nan 0.000 0.411 196 N N 0.438 119.137 118.700 -0.001 0.000 2.216 196 N HA -0.126 4.617 4.740 0.004 0.000 0.183 196 N C 1.689 177.159 175.510 -0.066 0.000 1.017 196 N CA 0.968 54.008 53.050 -0.016 0.000 0.861 196 N CB -0.305 38.188 38.487 0.010 0.000 0.986 196 N HN 0.214 nan 8.380 nan 0.000 0.428 197 K N 1.469 121.787 120.400 -0.137 0.000 2.025 197 K HA 0.086 4.409 4.320 0.004 0.000 0.207 197 K C 1.944 178.427 176.600 -0.195 0.000 1.049 197 K CA 0.807 56.907 56.287 -0.310 0.000 0.933 197 K CB -0.464 31.532 32.500 -0.840 0.000 0.714 197 K HN 0.097 nan 8.250 nan 0.000 0.438 198 L N 0.725 121.877 121.223 -0.118 0.000 2.042 198 L HA -0.214 4.128 4.340 0.004 0.000 0.210 198 L C 1.907 178.760 176.870 -0.028 0.000 1.076 198 L CA 1.317 56.129 54.840 -0.047 0.000 0.749 198 L CB -0.695 41.357 42.059 -0.012 0.000 0.893 198 L HN 0.239 nan 8.230 nan 0.000 0.432 199 N N -0.072 118.609 118.700 -0.031 0.000 2.289 199 N HA -0.139 4.604 4.740 0.004 0.000 0.184 199 N C 1.933 177.433 175.510 -0.017 0.000 1.016 199 N CA 1.611 54.652 53.050 -0.016 0.000 0.872 199 N CB -0.224 38.255 38.487 -0.014 0.000 0.973 199 N HN 0.376 nan 8.380 nan 0.000 0.433 200 S N -0.084 115.596 115.700 -0.035 0.000 2.593 200 S HA 0.133 4.605 4.470 0.004 0.000 0.217 200 S C 0.920 175.506 174.600 -0.024 0.000 0.966 200 S CA -0.520 57.662 58.200 -0.030 0.000 0.914 200 S CB -0.562 62.614 63.200 -0.041 0.000 0.776 200 S HN 0.356 nan 8.310 nan 0.000 0.523 201 I N 0.000 120.558 120.570 -0.021 0.000 2.984 201 I HA 0.000 4.172 4.170 0.004 0.000 0.288 201 I CA 0.000 61.297 61.300 -0.004 0.000 1.566 201 I CB 0.000 37.996 38.000 -0.007 0.000 1.214 201 I HN 0.000 nan 8.210 nan 0.000 0.494