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 3mqh_1_B DATA FIRST_RESID 2 DATA SEQUENCE ATIHPTAIVD EGARIGAHSR IWHWVHICGG AEIGEGCSLG QNVFVGNRVR DATA SEQUENCE IGNRVKIQNN VSVYDNVFLE DDVFCGPSMV FTNVYNPRAA IERKSEYRDT DATA SEQUENCE IVRQGATLGA NCTVVCGATI GRYAFVGAGA VVNKDVPDFA LVVGVPARQI DATA SEQUENCE GWMSRHGEQL DLPLRGNAEA TCPHTGERYI LTDGVCRLA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.503 177.584 -0.136 0.000 1.274 2 A CA 0.000 51.962 52.037 -0.124 0.000 0.836 2 A CB 0.000 18.934 19.000 -0.110 0.000 0.831 3 T N -0.113 114.345 114.554 -0.160 0.000 2.767 3 T HA 0.741 5.091 4.350 0.000 0.000 0.284 3 T C -0.431 174.102 174.700 -0.277 0.000 0.973 3 T CA -0.344 61.632 62.100 -0.207 0.000 0.996 3 T CB 0.161 68.900 68.868 -0.215 0.000 0.927 3 T HN 0.621 nan 8.240 nan 0.000 0.456 4 I N 3.779 124.196 120.570 -0.255 0.000 2.418 4 I HA 0.275 4.445 4.170 0.000 0.000 0.287 4 I C 0.512 176.468 176.117 -0.268 0.000 1.008 4 I CA -1.129 60.026 61.300 -0.241 0.000 1.104 4 I CB 1.618 39.523 38.000 -0.158 0.000 1.264 4 I HN 0.729 nan 8.210 nan 0.000 0.438 5 H N 8.014 126.855 119.070 -0.382 0.000 2.897 5 H HA 0.081 4.637 4.556 -0.001 0.000 0.347 5 H C -1.859 173.302 175.328 -0.279 0.000 1.068 5 H CA -0.766 55.040 56.048 -0.404 0.000 1.426 5 H CB 1.662 31.095 29.762 -0.548 0.000 1.410 5 H HN 0.340 nan 8.280 nan 0.000 0.597 6 P HA -0.107 nan 4.420 nan 0.000 0.225 6 P C 1.233 178.466 177.300 -0.110 0.000 1.148 6 P CA 1.618 64.529 63.100 -0.315 0.000 0.779 6 P CB 0.100 31.594 31.700 -0.342 0.000 0.780 7 T N -4.209 110.364 114.554 0.030 0.000 3.081 7 T HA 0.310 4.660 4.350 0.000 0.000 0.255 7 T C 0.949 175.682 174.700 0.055 0.000 1.113 7 T CA -0.059 62.060 62.100 0.031 0.000 1.082 7 T CB -0.538 68.153 68.868 -0.296 0.000 0.939 7 T HN -0.004 nan 8.240 nan 0.000 0.506 8 A N 1.214 124.055 122.820 0.034 0.000 2.366 8 A HA 0.654 4.974 4.320 0.000 0.000 0.249 8 A C -0.040 177.591 177.584 0.078 0.000 1.084 8 A CA -0.555 51.523 52.037 0.068 0.000 0.794 8 A CB -0.003 19.011 19.000 0.023 0.000 1.034 8 A HN 0.588 nan 8.150 nan 0.000 0.491 9 I N 1.903 122.550 120.570 0.129 0.000 2.448 9 I HA 0.265 4.435 4.170 0.000 0.000 0.281 9 I C -1.020 175.210 176.117 0.188 0.000 1.027 9 I CA -0.440 60.939 61.300 0.132 0.000 1.111 9 I CB 1.839 39.901 38.000 0.102 0.000 1.236 9 I HN 0.249 nan 8.210 nan 0.000 0.452 10 V N 5.167 125.139 119.914 0.096 0.000 2.334 10 V HA 0.269 4.389 4.120 0.000 0.000 0.281 10 V C -0.185 175.945 176.094 0.059 0.000 1.016 10 V CA -0.742 61.592 62.300 0.057 0.000 0.832 10 V CB 1.321 33.140 31.823 -0.007 0.000 0.999 10 V HN 0.550 nan 8.190 nan 0.000 0.439 11 D N 3.067 123.518 120.400 0.085 0.000 2.372 11 D HA 0.081 4.721 4.640 0.000 0.000 0.243 11 D C 0.495 176.813 176.300 0.030 0.000 1.121 11 D CA -0.011 54.038 54.000 0.083 0.000 0.898 11 D CB 0.937 41.813 40.800 0.127 0.000 1.202 11 D HN 0.667 nan 8.370 nan 0.000 0.428 12 E N 0.188 120.404 120.200 0.027 0.000 2.465 12 E HA 0.135 4.485 4.350 0.000 0.000 0.260 12 E C 0.837 177.440 176.600 0.004 0.000 0.980 12 E CA 0.605 57.011 56.400 0.010 0.000 0.927 12 E CB 0.131 29.838 29.700 0.011 0.000 0.934 12 E HN 0.646 nan 8.360 nan 0.000 0.459 13 G N 2.684 111.480 108.800 -0.007 0.000 2.259 13 G HA2 -0.268 3.692 3.960 0.000 0.000 0.217 13 G HA3 -0.268 3.692 3.960 0.000 0.000 0.217 13 G C 0.288 175.174 174.900 -0.023 0.000 1.001 13 G CA -0.025 45.068 45.100 -0.012 0.000 0.627 13 G HN 0.930 nan 8.290 nan 0.000 0.501 14 A N 0.671 123.472 122.820 -0.031 0.000 2.498 14 A HA 0.644 4.965 4.320 0.000 0.000 0.239 14 A C 0.628 178.184 177.584 -0.048 0.000 1.068 14 A CA 0.567 52.573 52.037 -0.050 0.000 0.766 14 A CB 0.152 19.113 19.000 -0.065 0.000 1.003 14 A HN 0.534 nan 8.150 nan 0.000 0.497 15 R N 1.197 121.667 120.500 -0.051 0.000 2.343 15 R HA 0.599 4.939 4.340 0.000 0.000 0.320 15 R C -1.255 175.012 176.300 -0.055 0.000 0.956 15 R CA -0.088 55.984 56.100 -0.047 0.000 0.836 15 R CB 1.257 31.536 30.300 -0.036 0.000 1.151 15 R HN 0.687 nan 8.270 nan 0.000 0.450 16 I N 1.734 122.269 120.570 -0.058 0.000 2.478 16 I HA 0.320 4.490 4.170 0.000 0.000 0.287 16 I C 0.646 176.725 176.117 -0.063 0.000 1.042 16 I CA -0.852 60.410 61.300 -0.063 0.000 1.067 16 I CB 2.235 40.191 38.000 -0.073 0.000 1.233 16 I HN 0.643 nan 8.210 nan 0.000 0.431 17 G N 3.702 112.470 108.800 -0.053 0.000 2.606 17 G HA2 0.538 4.498 3.960 0.000 0.000 0.252 17 G HA3 0.538 4.498 3.960 0.000 0.000 0.252 17 G C 0.160 175.009 174.900 -0.085 0.000 1.206 17 G CA -0.371 44.696 45.100 -0.055 0.000 0.861 17 G HN 0.805 nan 8.290 nan 0.000 0.561 18 A N 0.234 122.972 122.820 -0.136 0.000 2.520 18 A HA 0.392 4.713 4.320 0.000 0.000 0.235 18 A C 1.000 178.436 177.584 -0.248 0.000 1.065 18 A CA 0.752 52.598 52.037 -0.318 0.000 0.764 18 A CB -0.247 18.444 19.000 -0.516 0.000 1.002 18 A HN 1.360 nan 8.150 nan 0.000 0.502 19 H N -0.530 118.524 119.070 -0.028 0.000 3.415 19 H HA -0.137 4.419 4.556 0.000 0.000 0.213 19 H C 0.399 175.713 175.328 -0.024 0.000 1.091 19 H CA 0.781 56.816 56.048 -0.021 0.000 1.182 19 H CB -2.114 27.646 29.762 -0.004 0.000 1.160 19 H HN 0.575 nan 8.280 nan 0.000 0.319 20 S N 0.502 116.213 115.700 0.018 0.000 2.617 20 S HA 0.579 5.050 4.470 0.000 0.000 0.269 20 S C 0.787 175.352 174.600 -0.059 0.000 1.292 20 S CA -0.574 57.623 58.200 -0.004 0.000 1.010 20 S CB 1.556 64.739 63.200 -0.029 0.000 0.944 20 S HN 0.237 nan 8.310 nan 0.000 0.536 21 R N 1.338 121.799 120.500 -0.065 0.000 2.502 21 R HA 0.505 4.845 4.340 0.000 0.000 0.300 21 R C -1.328 174.823 176.300 -0.249 0.000 0.984 21 R CA -0.377 55.594 56.100 -0.215 0.000 0.882 21 R CB 0.949 31.162 30.300 -0.146 0.000 1.180 21 R HN 0.361 nan 8.270 nan 0.000 0.444 22 I N 2.805 123.147 120.570 -0.381 0.000 2.382 22 I HA 0.341 4.511 4.170 0.000 0.000 0.286 22 I C -0.201 175.704 176.117 -0.353 0.000 1.002 22 I CA -1.267 59.895 61.300 -0.230 0.000 1.135 22 I CB 0.764 38.677 38.000 -0.146 0.000 1.288 22 I HN 0.545 nan 8.210 nan 0.000 0.448 23 W N 3.841 125.119 121.300 -0.036 0.000 2.119 23 W HA 0.317 4.976 4.660 -0.001 0.000 0.530 23 W C 0.472 176.887 176.519 -0.173 0.000 1.988 23 W CA -0.269 57.023 57.345 -0.089 0.000 2.234 23 W CB -0.052 29.416 29.460 0.014 0.000 2.045 23 W HN 0.332 nan 8.180 nan 0.000 0.754 24 H N 0.622 119.660 119.070 -0.054 0.000 2.964 24 H HA -0.061 4.494 4.556 -0.001 0.000 0.328 24 H C -0.269 174.988 175.328 -0.117 0.000 1.030 24 H CA 0.254 55.975 56.048 -0.544 0.000 1.445 24 H CB -0.201 28.984 29.762 -0.961 0.000 1.449 24 H HN 0.284 nan 8.280 nan 0.000 0.581 25 W N 0.742 122.137 121.300 0.159 0.000 5.770 25 W HA -0.210 4.451 4.660 0.001 0.000 0.389 25 W C -1.117 175.487 176.519 0.141 0.000 1.469 25 W CA 0.117 57.544 57.345 0.136 0.000 0.975 25 W CB -2.365 27.163 29.460 0.114 0.000 2.622 25 W HN 0.232 nan 8.180 nan 0.000 1.500 26 V N 0.574 120.645 119.914 0.262 0.000 2.607 26 V HA 0.255 4.375 4.120 0.000 0.000 0.289 26 V C 0.758 177.002 176.094 0.252 0.000 1.053 26 V CA -0.154 62.276 62.300 0.217 0.000 0.996 26 V CB 1.757 33.655 31.823 0.126 0.000 0.995 26 V HN 0.170 nan 8.190 nan 0.000 0.476 27 H N 5.186 124.341 119.070 0.141 0.000 2.539 27 H HA 0.576 5.133 4.556 0.002 0.000 0.332 27 H C -1.263 174.046 175.328 -0.032 0.000 1.031 27 H CA -0.874 55.246 56.048 0.120 0.000 1.206 27 H CB 1.322 31.231 29.762 0.246 0.000 1.446 27 H HN 0.535 nan 8.280 nan 0.000 0.496 28 I N 5.410 125.810 120.570 -0.283 0.000 2.406 28 I HA 0.163 4.333 4.170 0.000 0.000 0.290 28 I C 0.166 176.012 176.117 -0.451 0.000 0.999 28 I CA -0.610 60.428 61.300 -0.436 0.000 1.124 28 I CB 1.406 39.274 38.000 -0.219 0.000 1.289 28 I HN 0.554 nan 8.210 nan 0.000 0.441 29 C N 3.645 122.630 119.300 -0.524 0.000 2.580 29 C HA 0.251 4.712 4.460 0.000 0.000 0.371 29 C C 1.972 176.887 174.990 -0.126 0.000 1.308 29 C CA -0.229 58.635 59.018 -0.257 0.000 2.428 29 C CB 0.817 28.441 27.740 -0.194 0.000 2.529 29 C HN 1.026 nan 8.230 nan 0.000 0.657 30 G N 0.524 109.302 108.800 -0.037 0.000 2.534 30 G HA2 0.089 4.050 3.960 0.000 0.000 0.217 30 G HA3 0.089 4.050 3.960 0.000 0.000 0.217 30 G C 1.444 176.325 174.900 -0.031 0.000 1.128 30 G CA 0.863 45.950 45.100 -0.022 0.000 0.784 30 G HN 0.966 nan 8.290 nan 0.000 0.542 31 G N 0.249 109.027 108.800 -0.037 0.000 2.712 31 G HA2 0.376 4.336 3.960 0.000 0.000 0.212 31 G HA3 0.376 4.336 3.960 0.000 0.000 0.212 31 G C 0.886 175.755 174.900 -0.052 0.000 1.142 31 G CA 0.631 45.713 45.100 -0.030 0.000 0.789 31 G HN 0.632 nan 8.290 nan 0.000 0.535 32 A N 0.359 123.123 122.820 -0.093 0.000 2.483 32 A HA 0.511 4.831 4.320 0.000 0.000 0.238 32 A C -0.129 177.406 177.584 -0.082 0.000 1.070 32 A CA 0.060 52.027 52.037 -0.118 0.000 0.770 32 A CB 0.254 19.146 19.000 -0.180 0.000 1.008 32 A HN 0.380 nan 8.150 nan 0.000 0.497 33 E N 0.962 121.120 120.200 -0.070 0.000 2.191 33 E HA 0.551 4.901 4.350 0.000 0.000 0.263 33 E C -1.360 175.206 176.600 -0.057 0.000 0.881 33 E CA -0.067 56.304 56.400 -0.048 0.000 0.757 33 E CB 1.820 31.510 29.700 -0.017 0.000 1.147 33 E HN 0.577 nan 8.360 nan 0.000 0.414 34 I N 2.074 122.609 120.570 -0.058 0.000 2.465 34 I HA 0.402 4.572 4.170 0.000 0.000 0.291 34 I C 0.770 176.865 176.117 -0.036 0.000 1.014 34 I CA -0.707 60.559 61.300 -0.056 0.000 1.093 34 I CB 1.958 39.915 38.000 -0.072 0.000 1.267 34 I HN 0.581 nan 8.210 nan 0.000 0.431 35 G N 4.300 113.087 108.800 -0.022 0.000 2.504 35 G HA2 0.342 4.302 3.960 0.000 0.000 0.257 35 G HA3 0.342 4.302 3.960 0.000 0.000 0.257 35 G C -0.348 174.553 174.900 0.000 0.000 1.451 35 G CA -0.410 44.686 45.100 -0.008 0.000 1.059 35 G HN 0.625 nan 8.290 nan 0.000 0.550 36 E N -0.828 119.386 120.200 0.023 0.000 2.283 36 E HA 0.430 4.780 4.350 0.000 0.000 0.271 36 E C 0.728 177.372 176.600 0.073 0.000 1.031 36 E CA 0.161 56.593 56.400 0.054 0.000 0.868 36 E CB 1.211 30.970 29.700 0.097 0.000 1.094 36 E HN 0.872 nan 8.360 nan 0.000 0.401 37 G N 1.447 110.311 108.800 0.107 0.000 2.179 37 G HA2 -0.307 3.653 3.960 0.000 0.000 0.257 37 G HA3 -0.307 3.653 3.960 0.000 0.000 0.257 37 G C 0.222 175.162 174.900 0.068 0.000 1.010 37 G CA 0.047 45.208 45.100 0.102 0.000 0.736 37 G HN 0.518 nan 8.290 nan 0.000 0.513 38 C N -0.389 118.939 119.300 0.046 0.000 2.500 38 C HA 0.826 5.286 4.460 0.000 0.000 0.367 38 C C 1.089 176.108 174.990 0.049 0.000 1.283 38 C CA 0.412 59.449 59.018 0.031 0.000 2.456 38 C CB 1.582 29.323 27.740 0.002 0.000 2.457 38 C HN 0.752 nan 8.230 nan 0.000 0.632 39 S N 0.676 116.408 115.700 0.054 0.000 2.614 39 S HA 0.744 5.214 4.470 0.000 0.000 0.288 39 S C -1.570 173.086 174.600 0.093 0.000 1.137 39 S CA -0.454 57.817 58.200 0.119 0.000 0.992 39 S CB 0.449 63.743 63.200 0.158 0.000 1.026 39 S HN 0.485 nan 8.310 nan 0.000 0.486 40 L N 4.448 125.763 121.223 0.154 0.000 2.343 40 L HA 0.640 4.980 4.340 0.000 0.000 0.278 40 L C 0.949 177.963 176.870 0.241 0.000 0.996 40 L CA -0.012 54.897 54.840 0.115 0.000 0.831 40 L CB 1.364 43.450 42.059 0.044 0.000 1.232 40 L HN 0.819 nan 8.230 nan 0.000 0.413 41 G N 1.426 110.312 108.800 0.143 0.000 2.588 41 G HA2 0.199 4.159 3.960 0.000 0.000 0.278 41 G HA3 0.199 4.159 3.960 0.000 0.000 0.278 41 G C -0.341 174.658 174.900 0.165 0.000 1.307 41 G CA -0.487 44.687 45.100 0.123 0.000 1.016 41 G HN 0.602 nan 8.290 nan 0.000 0.503 42 Q N -0.443 119.440 119.800 0.138 0.000 2.308 42 Q HA -0.098 4.242 4.340 0.000 0.000 0.313 42 Q C 0.914 177.031 176.000 0.195 0.000 1.075 42 Q CA 1.106 57.029 55.803 0.199 0.000 0.995 42 Q CB -0.045 28.782 28.738 0.147 0.000 1.107 42 Q HN 0.746 nan 8.270 nan 0.000 0.380 43 N N 1.479 120.338 118.700 0.265 0.000 2.800 43 N HA -0.196 4.544 4.740 0.000 0.000 0.250 43 N C -1.188 174.425 175.510 0.172 0.000 1.078 43 N CA 0.849 54.035 53.050 0.227 0.000 0.804 43 N CB -1.153 37.435 38.487 0.168 0.000 1.135 43 N HN 0.307 nan 8.380 nan 0.000 0.565 44 V N 0.840 120.841 119.914 0.145 0.000 2.999 44 V HA 0.231 4.351 4.120 0.000 0.000 0.307 44 V C 0.524 176.705 176.094 0.146 0.000 1.084 44 V CA 0.701 63.061 62.300 0.100 0.000 1.155 44 V CB 0.318 32.169 31.823 0.047 0.000 0.975 44 V HN 0.271 nan 8.190 nan 0.000 0.490 45 F N 4.428 124.346 119.950 -0.054 0.000 2.551 45 F HA 0.743 5.270 4.527 0.000 0.000 0.316 45 F C -0.687 175.011 175.800 -0.170 0.000 1.089 45 F CA -0.651 57.298 58.000 -0.086 0.000 0.915 45 F CB 1.832 40.783 39.000 -0.081 0.000 1.186 45 F HN 0.208 nan 8.300 nan 0.000 0.456 46 V N 5.451 124.583 119.914 -1.304 0.000 2.577 46 V HA 0.637 4.757 4.120 0.000 0.000 0.303 46 V C 0.432 175.728 176.094 -1.330 0.000 1.042 46 V CA -0.514 61.163 62.300 -1.037 0.000 0.872 46 V CB 1.132 32.632 31.823 -0.539 0.000 0.998 46 V HN 1.072 nan 8.190 nan 0.000 0.423 47 G N 2.424 110.727 108.800 -0.828 0.000 2.588 47 G HA2 0.167 4.128 3.960 0.000 0.000 0.278 47 G HA3 0.167 4.128 3.960 0.000 0.000 0.278 47 G C 0.662 175.425 174.900 -0.229 0.000 1.307 47 G CA -0.321 44.579 45.100 -0.332 0.000 1.016 47 G HN 0.631 nan 8.290 nan 0.000 0.503 48 N N -0.645 118.015 118.700 -0.067 0.000 2.173 48 N HA -0.055 4.685 4.740 0.000 0.000 0.184 48 N C 1.384 176.866 175.510 -0.047 0.000 1.025 48 N CA 0.419 53.440 53.050 -0.050 0.000 0.852 48 N CB 0.114 38.612 38.487 0.018 0.000 0.998 48 N HN 0.368 nan 8.380 nan 0.000 0.427 49 R N 1.610 122.095 120.500 -0.026 0.000 4.071 49 R HA 0.274 4.614 4.340 0.000 0.000 0.220 49 R C -1.334 174.855 176.300 -0.184 0.000 1.614 49 R CA 0.012 56.101 56.100 -0.019 0.000 1.505 49 R CB -0.278 30.059 30.300 0.062 0.000 1.384 49 R HN -0.160 nan 8.270 nan 0.000 0.758 50 V N 2.788 122.591 119.914 -0.185 0.000 2.686 50 V HA 0.456 4.576 4.120 0.000 0.000 0.306 50 V C -0.488 175.518 176.094 -0.147 0.000 1.065 50 V CA -0.907 61.198 62.300 -0.324 0.000 0.894 50 V CB 2.271 33.904 31.823 -0.317 0.000 1.004 50 V HN 0.520 nan 8.190 nan 0.000 0.424 51 R N 4.335 124.788 120.500 -0.079 0.000 2.513 51 R HA 0.766 5.106 4.340 0.000 0.000 0.301 51 R C -1.386 174.911 176.300 -0.006 0.000 0.968 51 R CA -0.542 55.588 56.100 0.050 0.000 0.872 51 R CB 2.414 32.848 30.300 0.223 0.000 1.177 51 R HN 0.602 nan 8.270 nan 0.000 0.444 52 I N 1.791 122.337 120.570 -0.039 0.000 2.466 52 I HA 0.349 4.519 4.170 0.000 0.000 0.289 52 I C 0.854 176.958 176.117 -0.022 0.000 1.026 52 I CA -0.556 60.713 61.300 -0.051 0.000 1.078 52 I CB 2.161 40.108 38.000 -0.088 0.000 1.249 52 I HN 0.729 nan 8.210 nan 0.000 0.429 53 G N 5.139 113.933 108.800 -0.010 0.000 2.514 53 G HA2 0.163 4.123 3.960 0.000 0.000 0.245 53 G HA3 0.163 4.123 3.960 0.000 0.000 0.245 53 G C -0.072 174.830 174.900 0.002 0.000 1.488 53 G CA -0.476 44.624 45.100 0.000 0.000 1.063 53 G HN 0.580 nan 8.290 nan 0.000 0.557 54 N N 0.299 119.007 118.700 0.013 0.000 2.509 54 N HA 0.279 5.019 4.740 0.000 0.000 0.287 54 N C 0.082 175.611 175.510 0.031 0.000 1.121 54 N CA -0.313 52.752 53.050 0.025 0.000 0.977 54 N CB 1.217 39.724 38.487 0.034 0.000 1.167 54 N HN 0.528 nan 8.380 nan 0.000 0.476 55 R N -1.374 119.149 120.500 0.040 0.000 3.525 55 R HA -0.126 4.214 4.340 0.000 0.000 0.276 55 R C -0.813 175.515 176.300 0.046 0.000 1.116 55 R CA 0.170 56.300 56.100 0.051 0.000 0.745 55 R CB -2.269 28.066 30.300 0.059 0.000 1.185 55 R HN 0.255 nan 8.270 nan 0.000 0.454 56 V N 1.547 121.475 119.914 0.023 0.000 2.461 56 V HA 0.167 4.287 4.120 0.000 0.000 0.275 56 V C 0.760 176.843 176.094 -0.019 0.000 1.047 56 V CA -0.023 62.278 62.300 0.002 0.000 0.955 56 V CB 1.517 33.329 31.823 -0.018 0.000 0.988 56 V HN 0.119 nan 8.190 nan 0.000 0.471 57 K N 6.169 126.534 120.400 -0.059 0.000 2.293 57 K HA 0.625 4.945 4.320 0.000 0.000 0.267 57 K C -1.022 175.363 176.600 -0.358 0.000 1.010 57 K CA -0.321 55.877 56.287 -0.149 0.000 0.875 57 K CB 1.691 34.142 32.500 -0.081 0.000 1.106 57 K HN 0.543 nan 8.250 nan 0.000 0.450 58 I N 3.637 124.068 120.570 -0.231 0.000 2.382 58 I HA 0.144 4.314 4.170 0.000 0.000 0.286 58 I C 0.163 176.165 176.117 -0.192 0.000 1.002 58 I CA -0.974 60.191 61.300 -0.225 0.000 1.135 58 I CB 1.460 39.399 38.000 -0.102 0.000 1.288 58 I HN 0.377 nan 8.210 nan 0.000 0.448 59 Q N 3.717 123.364 119.800 -0.256 0.000 2.316 59 Q HA 0.296 4.636 4.340 0.000 0.000 0.215 59 Q C -0.275 175.676 176.000 -0.082 0.000 1.020 59 Q CA -0.670 55.034 55.803 -0.165 0.000 0.970 59 Q CB 0.396 29.035 28.738 -0.164 0.000 1.187 59 Q HN 0.411 nan 8.270 nan 0.000 0.546 60 N N 2.186 120.855 118.700 -0.052 0.000 2.294 60 N HA -0.088 4.653 4.740 0.000 0.000 0.248 60 N C -0.084 175.421 175.510 -0.008 0.000 1.242 60 N CA 0.454 53.497 53.050 -0.011 0.000 0.848 60 N CB 0.003 38.482 38.487 -0.013 0.000 1.084 60 N HN 0.454 nan 8.380 nan 0.000 0.457 61 N N -1.644 117.069 118.700 0.021 0.000 2.818 61 N HA -0.156 4.584 4.740 0.000 0.000 0.250 61 N C -1.320 174.190 175.510 -0.001 0.000 1.108 61 N CA 0.373 53.434 53.050 0.018 0.000 0.745 61 N CB -1.469 37.020 38.487 0.005 0.000 1.104 61 N HN 0.216 nan 8.380 nan 0.000 0.557 62 V N 0.790 120.702 119.914 -0.004 0.000 2.394 62 V HA 0.354 4.474 4.120 0.000 0.000 0.282 62 V C 0.555 176.649 176.094 0.000 0.000 1.031 62 V CA -0.444 61.850 62.300 -0.010 0.000 0.881 62 V CB 1.935 33.750 31.823 -0.013 0.000 0.982 62 V HN 0.171 nan 8.190 nan 0.000 0.451 63 S N 4.129 119.797 115.700 -0.053 0.000 2.420 63 S HA 0.380 4.850 4.470 0.000 0.000 0.313 63 S C -0.136 174.267 174.600 -0.328 0.000 1.079 63 S CA -0.457 57.608 58.200 -0.225 0.000 1.104 63 S CB 1.159 64.044 63.200 -0.526 0.000 0.969 63 S HN 0.471 nan 8.310 nan 0.000 0.471 64 V N 5.576 125.332 119.914 -0.263 0.000 2.304 64 V HA 0.252 4.372 4.120 0.000 0.000 0.262 64 V C -0.583 175.309 176.094 -0.338 0.000 1.061 64 V CA -0.590 61.508 62.300 -0.337 0.000 0.872 64 V CB -1.022 30.589 31.823 -0.353 0.000 1.077 64 V HN 0.687 nan 8.190 nan 0.000 0.480 65 Y N 1.181 121.427 120.300 -0.090 0.000 2.298 65 Y HA 0.280 4.830 4.550 -0.001 0.000 0.329 65 Y C 1.086 176.850 175.900 -0.226 0.000 1.293 65 Y CA -1.042 57.023 58.100 -0.058 0.000 1.388 65 Y CB 0.286 38.706 38.460 -0.067 0.000 1.309 65 Y HN 0.534 nan 8.280 nan 0.000 0.544 66 D N 1.170 121.594 120.400 0.039 0.000 2.629 66 D HA -0.066 4.575 4.640 0.000 0.000 0.228 66 D C 0.308 176.492 176.300 -0.194 0.000 1.127 66 D CA 1.129 55.087 54.000 -0.070 0.000 0.855 66 D CB 0.002 40.873 40.800 0.118 0.000 1.180 66 D HN 0.615 nan 8.370 nan 0.000 0.484 67 N N -0.902 117.626 118.700 -0.287 0.000 2.979 67 N HA -0.160 4.580 4.740 0.000 0.000 0.234 67 N C -0.983 174.189 175.510 -0.564 0.000 0.938 67 N CA 0.504 53.378 53.050 -0.294 0.000 0.961 67 N CB -0.825 37.693 38.487 0.050 0.000 1.089 67 N HN 0.167 nan 8.380 nan 0.000 0.576 68 V N 1.046 120.503 119.914 -0.762 0.000 2.439 68 V HA 0.558 4.678 4.120 0.000 0.000 0.282 68 V C -0.173 175.318 176.094 -1.005 0.000 1.039 68 V CA -0.162 61.699 62.300 -0.730 0.000 0.913 68 V CB 0.672 32.007 31.823 -0.814 0.000 0.983 68 V HN 0.090 nan 8.190 nan 0.000 0.460 69 F N 5.118 124.950 119.950 -0.195 0.000 2.507 69 F HA 0.623 5.151 4.527 0.001 0.000 0.328 69 F C -0.199 175.520 175.800 -0.135 0.000 1.136 69 F CA -0.652 57.264 58.000 -0.140 0.000 0.930 69 F CB 1.573 40.525 39.000 -0.081 0.000 1.166 69 F HN 0.162 nan 8.300 nan 0.000 0.436 70 L N 3.638 124.862 121.223 0.001 0.000 2.319 70 L HA 0.458 4.798 4.340 0.000 0.000 0.281 70 L C 0.184 177.058 176.870 0.007 0.000 1.005 70 L CA -0.659 54.171 54.840 -0.017 0.000 0.828 70 L CB 1.536 43.557 42.059 -0.064 0.000 1.227 70 L HN 0.630 nan 8.230 nan 0.000 0.415 71 E N 1.366 121.568 120.200 0.003 0.000 2.421 71 E HA 0.074 4.424 4.350 0.000 0.000 0.253 71 E C -0.732 175.857 176.600 -0.019 0.000 1.277 71 E CA -0.728 55.667 56.400 -0.010 0.000 0.968 71 E CB 0.726 30.410 29.700 -0.027 0.000 1.040 71 E HN 0.444 nan 8.360 nan 0.000 0.512 72 D N 1.265 121.655 120.400 -0.016 0.000 2.423 72 D HA -0.024 4.616 4.640 0.000 0.000 0.238 72 D C -0.197 176.090 176.300 -0.021 0.000 1.142 72 D CA 0.567 54.564 54.000 -0.005 0.000 0.884 72 D CB 0.247 41.054 40.800 0.013 0.000 1.199 72 D HN 0.326 nan 8.370 nan 0.000 0.438 73 D N -0.810 119.596 120.400 0.010 0.000 3.012 73 D HA -0.161 4.479 4.640 0.000 0.000 0.222 73 D C -0.381 175.927 176.300 0.013 0.000 1.167 73 D CA 0.387 54.406 54.000 0.031 0.000 0.854 73 D CB -1.378 39.449 40.800 0.044 0.000 1.107 73 D HN 0.088 nan 8.370 nan 0.000 0.421 74 V N 0.411 120.326 119.914 0.001 0.000 2.715 74 V HA 0.245 4.365 4.120 0.000 0.000 0.299 74 V C 0.447 176.593 176.094 0.086 0.000 1.054 74 V CA -0.035 62.276 62.300 0.019 0.000 1.077 74 V CB 0.873 32.698 31.823 0.003 0.000 0.972 74 V HN 0.147 nan 8.190 nan 0.000 0.484 75 F N 4.466 124.382 119.950 -0.055 0.000 2.449 75 F HA 0.529 5.057 4.527 0.001 0.000 0.342 75 F C -0.136 175.624 175.800 -0.067 0.000 1.127 75 F CA -0.512 57.455 58.000 -0.054 0.000 0.975 75 F CB 0.995 39.950 39.000 -0.076 0.000 1.146 75 F HN 0.424 nan 8.300 nan 0.000 0.444 76 C N 5.371 124.423 119.300 -0.412 0.000 2.271 76 C HA 0.672 5.132 4.460 0.000 0.000 0.323 76 C C 0.932 175.679 174.990 -0.404 0.000 1.245 76 C CA -0.824 58.045 59.018 -0.248 0.000 1.548 76 C CB -0.041 27.623 27.740 -0.126 0.000 2.214 76 C HN 1.047 nan 8.230 nan 0.000 0.477 77 G N 4.214 112.940 108.800 -0.124 0.000 2.634 77 G HA2 0.463 4.423 3.960 0.000 0.000 0.255 77 G HA3 0.463 4.423 3.960 0.000 0.000 0.255 77 G C -2.515 172.343 174.900 -0.070 0.000 1.205 77 G CA -0.621 44.485 45.100 0.009 0.000 0.884 77 G HN 0.532 nan 8.290 nan 0.000 0.549 78 P HA 0.071 nan 4.420 nan 0.000 0.264 78 P C 0.188 177.461 177.300 -0.045 0.000 1.193 78 P CA 0.460 63.537 63.100 -0.038 0.000 0.763 78 P CB 1.039 32.734 31.700 -0.009 0.000 0.810 79 S N -1.053 114.615 115.700 -0.053 0.000 3.476 79 S HA -0.225 4.246 4.470 0.000 0.000 0.309 79 S C 0.707 175.258 174.600 -0.080 0.000 1.222 79 S CA 1.279 59.449 58.200 -0.051 0.000 0.922 79 S CB -2.140 61.040 63.200 -0.033 0.000 1.023 79 S HN 0.744 nan 8.310 nan 0.000 0.591 80 M N -0.370 119.156 119.600 -0.122 0.000 2.198 80 M HA 0.633 5.113 4.480 0.000 0.000 0.315 80 M C -0.240 175.914 176.300 -0.244 0.000 1.134 80 M CA -0.120 55.062 55.300 -0.196 0.000 1.171 80 M CB 0.328 32.773 32.600 -0.258 0.000 1.413 80 M HN -0.022 nan 8.290 nan 0.000 0.467 81 V N 2.586 122.320 119.914 -0.300 0.000 2.525 81 V HA 0.521 4.641 4.120 0.000 0.000 0.299 81 V C -0.912 175.017 176.094 -0.275 0.000 1.034 81 V CA -0.432 61.751 62.300 -0.195 0.000 0.863 81 V CB 0.956 32.741 31.823 -0.064 0.000 0.999 81 V HN 0.786 nan 8.190 nan 0.000 0.423 82 F N 2.354 122.324 119.950 0.033 0.000 2.380 82 F HA 0.784 5.311 4.527 -0.000 0.000 0.321 82 F C 0.948 176.854 175.800 0.177 0.000 1.103 82 F CA -0.322 57.721 58.000 0.071 0.000 1.067 82 F CB 1.900 40.921 39.000 0.035 0.000 1.265 82 F HN 0.575 nan 8.300 nan 0.000 0.517 83 T N -2.018 112.733 114.554 0.329 0.000 2.887 83 T HA 0.450 4.801 4.350 0.000 0.000 0.292 83 T C -0.295 174.437 174.700 0.055 0.000 1.087 83 T CA -0.727 61.465 62.100 0.154 0.000 1.009 83 T CB 1.936 70.849 68.868 0.075 0.000 1.203 83 T HN 0.599 nan 8.240 nan 0.000 0.518 84 N N -1.207 117.421 118.700 -0.121 0.000 2.075 84 N HA 0.182 4.922 4.740 0.000 0.000 0.226 84 N C -0.775 174.684 175.510 -0.086 0.000 1.343 84 N CA -0.178 52.742 53.050 -0.216 0.000 0.881 84 N CB 0.513 38.629 38.487 -0.618 0.000 1.100 84 N HN 0.456 nan 8.380 nan 0.000 0.495 85 V N 2.099 122.001 119.914 -0.021 0.000 2.448 85 V HA 0.265 4.385 4.120 0.000 0.000 0.295 85 V C 0.283 176.456 176.094 0.133 0.000 1.025 85 V CA -0.829 61.542 62.300 0.119 0.000 0.859 85 V CB 1.418 33.316 31.823 0.125 0.000 0.988 85 V HN 0.168 nan 8.190 nan 0.000 0.431 86 Y N 4.723 125.047 120.300 0.040 0.000 2.242 86 Y HA -0.081 4.469 4.550 0.000 0.000 0.291 86 Y C 1.473 177.386 175.900 0.021 0.000 1.137 86 Y CA 1.797 59.915 58.100 0.031 0.000 1.181 86 Y CB 0.548 39.031 38.460 0.038 0.000 0.989 86 Y HN 0.795 nan 8.280 nan 0.000 0.527 87 N N -0.072 118.703 118.700 0.125 0.000 2.703 87 N HA 0.218 4.959 4.740 0.000 0.000 0.283 87 N C -3.342 172.190 175.510 0.037 0.000 1.851 87 N CA -1.623 51.451 53.050 0.041 0.000 0.826 87 N CB 0.004 38.568 38.487 0.129 0.000 1.239 87 N HN 0.067 nan 8.380 nan 0.000 0.495 88 P HA 0.242 nan 4.420 nan 0.000 0.271 88 P C -0.479 176.823 177.300 0.004 0.000 1.216 88 P CA -0.071 63.037 63.100 0.013 0.000 0.776 88 P CB 0.995 32.690 31.700 -0.008 0.000 0.881 89 R N 1.537 122.043 120.500 0.009 0.000 2.533 89 R HA 0.408 4.748 4.340 0.000 0.000 0.288 89 R C 0.895 177.196 176.300 0.002 0.000 1.039 89 R CA -0.717 55.385 56.100 0.003 0.000 0.909 89 R CB 1.837 32.142 30.300 0.008 0.000 1.195 89 R HN 0.502 nan 8.270 nan 0.000 0.438 90 A N 2.262 125.079 122.820 -0.004 0.000 1.978 90 A HA -0.163 4.157 4.320 0.000 0.000 0.220 90 A C 1.766 179.348 177.584 -0.002 0.000 1.170 90 A CA 2.174 54.208 52.037 -0.005 0.000 0.636 90 A CB -0.189 18.806 19.000 -0.009 0.000 0.810 90 A HN 0.736 nan 8.150 nan 0.000 0.448 91 A N -0.997 121.822 122.820 -0.001 0.000 2.119 91 A HA 0.279 4.599 4.320 0.000 0.000 0.217 91 A C 0.856 178.440 177.584 0.001 0.000 1.153 91 A CA 0.602 52.639 52.037 -0.001 0.000 0.692 91 A CB -0.303 18.697 19.000 -0.000 0.000 0.799 91 A HN 0.445 nan 8.150 nan 0.000 0.458 92 I N 0.403 120.976 120.570 0.004 0.000 2.437 92 I HA 0.162 4.332 4.170 0.000 0.000 0.279 92 I C -0.210 175.910 176.117 0.006 0.000 1.028 92 I CA -0.415 60.889 61.300 0.005 0.000 1.142 92 I CB 1.541 39.547 38.000 0.010 0.000 1.266 92 I HN 0.228 nan 8.210 nan 0.000 0.461 93 E N 6.535 126.735 120.200 -0.000 0.000 2.351 93 E HA 0.116 4.466 4.350 0.000 0.000 0.266 93 E C 0.162 176.756 176.600 -0.010 0.000 1.031 93 E CA 0.032 56.430 56.400 -0.003 0.000 0.911 93 E CB 0.628 30.321 29.700 -0.012 0.000 0.986 93 E HN 0.487 nan 8.360 nan 0.000 0.446 94 R N 3.800 124.304 120.500 0.006 0.000 2.652 94 R HA 0.110 4.450 4.340 0.000 0.000 0.372 94 R C 1.013 177.260 176.300 -0.088 0.000 1.104 94 R CA -0.145 55.957 56.100 0.003 0.000 1.072 94 R CB 0.385 30.726 30.300 0.067 0.000 1.367 94 R HN 0.466 nan 8.270 nan 0.000 0.577 95 K N 0.284 120.564 120.400 -0.201 0.000 2.211 95 K HA -0.106 4.214 4.320 0.000 0.000 0.204 95 K C 1.708 177.863 176.600 -0.741 0.000 1.047 95 K CA 1.795 57.704 56.287 -0.629 0.000 0.935 95 K CB 0.083 32.391 32.500 -0.320 0.000 0.728 95 K HN 0.104 nan 8.250 nan 0.000 0.452 96 S N 0.364 115.861 115.700 -0.339 0.000 2.603 96 S HA 0.022 4.492 4.470 0.000 0.000 0.220 96 S C 0.949 175.461 174.600 -0.146 0.000 0.967 96 S CA 0.225 58.288 58.200 -0.229 0.000 0.920 96 S CB 0.088 63.216 63.200 -0.121 0.000 0.773 96 S HN 0.239 nan 8.310 nan 0.000 0.529 97 E N 0.357 120.486 120.200 -0.118 0.000 2.624 97 E HA 0.198 4.548 4.350 0.000 0.000 0.210 97 E C -0.958 175.732 176.600 0.150 0.000 0.997 97 E CA -0.536 55.875 56.400 0.018 0.000 0.999 97 E CB 0.288 30.014 29.700 0.043 0.000 1.040 97 E HN 0.448 nan 8.360 nan 0.000 0.469 98 Y N 1.691 122.010 120.300 0.031 0.000 2.597 98 Y HA 0.072 4.622 4.550 -0.000 0.000 0.336 98 Y C 0.947 176.879 175.900 0.052 0.000 1.216 98 Y CA -0.120 58.005 58.100 0.041 0.000 1.463 98 Y CB 0.201 38.684 38.460 0.038 0.000 1.303 98 Y HN -0.121 nan 8.280 nan 0.000 0.576 99 R N 1.898 122.525 120.500 0.211 0.000 2.604 99 R HA 0.291 4.631 4.340 0.000 0.000 0.287 99 R C -0.954 175.430 176.300 0.140 0.000 0.970 99 R CA -1.109 55.076 56.100 0.142 0.000 0.946 99 R CB 1.208 31.571 30.300 0.105 0.000 1.127 99 R HN 0.540 nan 8.270 nan 0.000 0.473 100 D N 1.084 121.576 120.400 0.154 0.000 2.341 100 D HA 0.150 4.790 4.640 0.000 0.000 0.245 100 D C -0.389 176.008 176.300 0.161 0.000 1.106 100 D CA 0.483 54.607 54.000 0.207 0.000 0.905 100 D CB 1.332 42.276 40.800 0.241 0.000 1.202 100 D HN 0.296 nan 8.370 nan 0.000 0.426 101 T N 1.983 116.629 114.554 0.153 0.000 2.815 101 T HA 0.496 4.846 4.350 0.000 0.000 0.289 101 T C 0.191 174.985 174.700 0.157 0.000 1.000 101 T CA -0.483 61.700 62.100 0.138 0.000 0.958 101 T CB 0.460 69.410 68.868 0.137 0.000 0.944 101 T HN 0.144 nan 8.240 nan 0.000 0.442 102 I N 3.281 123.946 120.570 0.158 0.000 2.362 102 I HA 0.453 4.623 4.170 0.000 0.000 0.289 102 I C -0.529 175.648 176.117 0.101 0.000 0.994 102 I CA -1.002 60.388 61.300 0.149 0.000 1.158 102 I CB 1.764 39.824 38.000 0.100 0.000 1.315 102 I HN 0.273 nan 8.210 nan 0.000 0.451 103 V N 6.863 126.827 119.914 0.085 0.000 2.334 103 V HA 0.437 4.557 4.120 0.000 0.000 0.281 103 V C 0.296 176.397 176.094 0.011 0.000 1.016 103 V CA -0.857 61.480 62.300 0.061 0.000 0.832 103 V CB 1.153 33.035 31.823 0.098 0.000 0.999 103 V HN 0.618 nan 8.190 nan 0.000 0.439 104 R N 2.366 122.853 120.500 -0.022 0.000 2.577 104 R HA 0.295 4.635 4.340 0.000 0.000 0.269 104 R C 0.321 176.533 176.300 -0.147 0.000 1.084 104 R CA -0.616 55.446 56.100 -0.064 0.000 1.163 104 R CB 0.584 30.848 30.300 -0.060 0.000 1.100 104 R HN 0.808 nan 8.270 nan 0.000 0.547 105 Q N 0.213 119.908 119.800 -0.175 0.000 2.283 105 Q HA 0.021 4.361 4.340 0.000 0.000 0.301 105 Q C 0.577 176.194 176.000 -0.640 0.000 1.063 105 Q CA 1.485 57.128 55.803 -0.268 0.000 0.952 105 Q CB 0.138 28.773 28.738 -0.171 0.000 1.166 105 Q HN 0.832 nan 8.270 nan 0.000 0.381 106 G N 2.156 110.631 108.800 -0.541 0.000 2.184 106 G HA2 -0.339 3.621 3.960 0.000 0.000 0.264 106 G HA3 -0.339 3.621 3.960 0.000 0.000 0.264 106 G C 0.223 174.876 174.900 -0.411 0.000 0.975 106 G CA 0.109 44.774 45.100 -0.726 0.000 0.642 106 G HN 1.053 nan 8.290 nan 0.000 0.536 107 A N -0.125 122.519 122.820 -0.294 0.000 2.483 107 A HA 0.608 4.928 4.320 0.000 0.000 0.238 107 A C 0.620 178.165 177.584 -0.066 0.000 1.070 107 A CA 1.448 53.408 52.037 -0.127 0.000 0.770 107 A CB 0.387 19.333 19.000 -0.089 0.000 1.008 107 A HN 0.796 nan 8.150 nan 0.000 0.497 108 T N 2.627 117.110 114.554 -0.119 0.000 2.792 108 T HA 0.522 4.872 4.350 0.000 0.000 0.280 108 T C -0.456 174.052 174.700 -0.321 0.000 0.990 108 T CA -0.150 61.810 62.100 -0.233 0.000 0.960 108 T CB 0.551 69.071 68.868 -0.580 0.000 0.939 108 T HN 0.439 nan 8.240 nan 0.000 0.439 109 L N 3.285 124.420 121.223 -0.148 0.000 2.277 109 L HA 0.525 4.865 4.340 0.000 0.000 0.284 109 L C 1.200 177.990 176.870 -0.133 0.000 1.028 109 L CA -0.927 53.820 54.840 -0.156 0.000 0.835 109 L CB 0.917 42.897 42.059 -0.132 0.000 1.215 109 L HN 0.724 nan 8.230 nan 0.000 0.425 110 G N 2.089 110.778 108.800 -0.186 0.000 2.636 110 G HA2 0.380 4.340 3.960 0.000 0.000 0.246 110 G HA3 0.380 4.340 3.960 0.000 0.000 0.246 110 G C 0.376 175.255 174.900 -0.035 0.000 1.216 110 G CA -0.250 44.794 45.100 -0.093 0.000 0.854 110 G HN 0.791 nan 8.290 nan 0.000 0.572 111 A N 0.928 123.757 122.820 0.016 0.000 2.591 111 A HA 0.209 4.530 4.320 0.000 0.000 0.244 111 A C 1.393 178.962 177.584 -0.024 0.000 1.031 111 A CA 0.970 53.009 52.037 0.005 0.000 0.767 111 A CB -0.356 18.660 19.000 0.028 0.000 0.942 111 A HN 1.567 nan 8.150 nan 0.000 0.514 112 N N -0.915 117.756 118.700 -0.048 0.000 2.753 112 N HA -0.202 4.538 4.740 0.000 0.000 0.251 112 N C 0.244 175.716 175.510 -0.062 0.000 1.097 112 N CA 1.224 54.243 53.050 -0.052 0.000 0.786 112 N CB -2.244 36.225 38.487 -0.029 0.000 1.137 112 N HN 1.345 nan 8.380 nan 0.000 0.566 113 C N -1.762 117.488 119.300 -0.084 0.000 2.639 113 C HA 0.774 5.234 4.460 0.000 0.000 0.360 113 C C 0.808 175.721 174.990 -0.130 0.000 1.351 113 C CA -0.297 58.665 59.018 -0.093 0.000 2.408 113 C CB 0.812 28.495 27.740 -0.095 0.000 2.517 113 C HN 0.463 nan 8.230 nan 0.000 0.696 114 T N 1.169 115.658 114.554 -0.109 0.000 2.916 114 T HA 0.565 4.916 4.350 0.000 0.000 0.298 114 T C -0.927 173.722 174.700 -0.085 0.000 1.031 114 T CA -0.358 61.677 62.100 -0.108 0.000 0.993 114 T CB 1.544 70.376 68.868 -0.060 0.000 1.045 114 T HN 0.739 nan 8.240 nan 0.000 0.454 115 V N 3.139 123.005 119.914 -0.080 0.000 2.378 115 V HA 0.361 4.481 4.120 0.000 0.000 0.288 115 V C 0.143 176.276 176.094 0.064 0.000 1.016 115 V CA -0.876 61.425 62.300 0.001 0.000 0.840 115 V CB 1.659 33.501 31.823 0.032 0.000 0.994 115 V HN 0.776 nan 8.190 nan 0.000 0.431 116 V N 4.662 124.616 119.914 0.066 0.000 2.521 116 V HA 0.058 4.179 4.120 0.000 0.000 0.286 116 V C 0.910 177.097 176.094 0.154 0.000 1.034 116 V CA -0.499 61.857 62.300 0.093 0.000 1.045 116 V CB 0.669 32.538 31.823 0.076 0.000 0.974 116 V HN 1.154 nan 8.190 nan 0.000 0.480 117 C N 3.741 123.145 119.300 0.172 0.000 2.665 117 C HA 0.575 5.035 4.460 0.000 0.000 0.416 117 C C 1.618 176.714 174.990 0.177 0.000 1.305 117 C CA 0.202 59.322 59.018 0.170 0.000 1.903 117 C CB -0.734 27.091 27.740 0.141 0.000 2.704 117 C HN 1.603 nan 8.230 nan 0.000 0.629 118 G N 1.423 110.301 108.800 0.130 0.000 2.259 118 G HA2 0.185 4.145 3.960 0.000 0.000 0.217 118 G HA3 0.185 4.145 3.960 0.000 0.000 0.217 118 G C 0.303 175.256 174.900 0.088 0.000 1.001 118 G CA 0.170 45.324 45.100 0.090 0.000 0.627 118 G HN 2.018 nan 8.290 nan 0.000 0.501 119 A N 0.410 123.294 122.820 0.107 0.000 2.371 119 A HA 0.695 5.015 4.320 0.000 0.000 0.257 119 A C 0.433 178.072 177.584 0.093 0.000 1.089 119 A CA 1.181 53.274 52.037 0.093 0.000 0.794 119 A CB 0.504 19.561 19.000 0.095 0.000 1.029 119 A HN 0.729 nan 8.150 nan 0.000 0.488 120 T N 3.020 117.620 114.554 0.076 0.000 2.797 120 T HA 0.494 4.845 4.350 0.000 0.000 0.279 120 T C -0.233 174.506 174.700 0.064 0.000 0.991 120 T CA -0.191 61.951 62.100 0.070 0.000 0.979 120 T CB 0.609 69.511 68.868 0.056 0.000 0.943 120 T HN 0.387 nan 8.240 nan 0.000 0.444 121 I N 3.178 123.785 120.570 0.062 0.000 2.312 121 I HA 0.362 4.532 4.170 0.000 0.000 0.290 121 I C 1.198 177.326 176.117 0.019 0.000 1.008 121 I CA -0.592 60.736 61.300 0.046 0.000 1.226 121 I CB 0.644 38.673 38.000 0.049 0.000 1.371 121 I HN 0.691 nan 8.210 nan 0.000 0.468 122 G N 6.134 114.946 108.800 0.020 0.000 2.667 122 G HA2 0.224 4.184 3.960 0.000 0.000 0.250 122 G HA3 0.224 4.184 3.960 0.000 0.000 0.250 122 G C 0.187 175.031 174.900 -0.093 0.000 1.212 122 G CA -0.657 44.438 45.100 -0.008 0.000 0.874 122 G HN 0.591 nan 8.290 nan 0.000 0.561 123 R N -0.273 120.134 120.500 -0.156 0.000 2.538 123 R HA 0.061 4.402 4.340 0.000 0.000 0.282 123 R C -0.305 175.756 176.300 -0.399 0.000 1.009 123 R CA 0.296 56.223 56.100 -0.288 0.000 1.063 123 R CB -0.105 30.089 30.300 -0.176 0.000 0.945 123 R HN 0.658 nan 8.270 nan 0.000 0.414 124 Y N -1.501 118.657 120.300 -0.238 0.000 4.538 124 Y HA -0.347 4.203 4.550 0.000 0.000 0.225 124 Y C 0.779 176.658 175.900 -0.035 0.000 1.074 124 Y CA 0.485 58.504 58.100 -0.136 0.000 1.942 124 Y CB -2.218 36.169 38.460 -0.123 0.000 1.618 124 Y HN 0.802 nan 8.280 nan 0.000 0.642 125 A N -0.037 122.796 122.820 0.021 0.000 2.409 125 A HA 0.490 4.810 4.320 0.000 0.000 0.246 125 A C -0.397 177.300 177.584 0.189 0.000 1.099 125 A CA 0.509 52.621 52.037 0.125 0.000 0.789 125 A CB 0.290 19.330 19.000 0.066 0.000 1.053 125 A HN 0.513 nan 8.150 nan 0.000 0.503 126 F N 0.645 120.628 119.950 0.054 0.000 2.671 126 F HA 0.459 4.986 4.527 0.001 0.000 0.332 126 F C -0.795 175.012 175.800 0.012 0.000 1.189 126 F CA -0.596 57.427 58.000 0.038 0.000 0.988 126 F CB 1.713 40.741 39.000 0.046 0.000 1.258 126 F HN 0.315 nan 8.300 nan 0.000 0.471 127 V N 5.811 125.712 119.914 -0.023 0.000 2.364 127 V HA 0.441 4.561 4.120 0.000 0.000 0.272 127 V C 0.868 177.000 176.094 0.063 0.000 1.036 127 V CA -0.461 61.855 62.300 0.027 0.000 0.880 127 V CB 0.860 32.652 31.823 -0.051 0.000 0.991 127 V HN 0.881 nan 8.190 nan 0.000 0.460 128 G N 3.767 112.689 108.800 0.203 0.000 2.554 128 G HA2 0.410 4.370 3.960 0.000 0.000 0.238 128 G HA3 0.410 4.370 3.960 0.000 0.000 0.238 128 G C 0.508 175.466 174.900 0.097 0.000 1.259 128 G CA 0.110 45.346 45.100 0.226 0.000 0.843 128 G HN 1.191 nan 8.290 nan 0.000 0.582 129 A N 0.153 123.035 122.820 0.103 0.000 2.584 129 A HA 0.480 4.800 4.320 0.000 0.000 0.239 129 A C 1.808 179.405 177.584 0.021 0.000 1.043 129 A CA 1.382 53.446 52.037 0.045 0.000 0.756 129 A CB -0.470 18.560 19.000 0.050 0.000 0.963 129 A HN 2.681 nan 8.150 nan 0.000 0.511 130 G N 0.763 109.561 108.800 -0.004 0.000 2.184 130 G HA2 0.098 4.058 3.960 0.000 0.000 0.264 130 G HA3 0.098 4.058 3.960 0.000 0.000 0.264 130 G C 0.685 175.577 174.900 -0.013 0.000 0.975 130 G CA 0.797 45.890 45.100 -0.011 0.000 0.642 130 G HN 2.271 nan 8.290 nan 0.000 0.536 131 A N -0.701 122.113 122.820 -0.010 0.000 2.366 131 A HA 0.653 4.973 4.320 0.000 0.000 0.249 131 A C 0.384 177.954 177.584 -0.022 0.000 1.084 131 A CA 0.545 52.577 52.037 -0.009 0.000 0.794 131 A CB 1.037 20.039 19.000 0.002 0.000 1.034 131 A HN 1.143 nan 8.150 nan 0.000 0.491 132 V N 2.678 122.581 119.914 -0.017 0.000 2.326 132 V HA 0.253 4.373 4.120 0.000 0.000 0.281 132 V C -0.247 175.842 176.094 -0.008 0.000 1.015 132 V CA -0.448 61.840 62.300 -0.019 0.000 0.823 132 V CB 1.156 32.967 31.823 -0.020 0.000 1.009 132 V HN 0.608 nan 8.190 nan 0.000 0.436 133 V N 5.901 125.811 119.914 -0.006 0.000 2.461 133 V HA 0.320 4.440 4.120 0.000 0.000 0.275 133 V C 0.752 176.866 176.094 0.032 0.000 1.047 133 V CA -0.195 62.113 62.300 0.013 0.000 0.955 133 V CB 1.424 33.256 31.823 0.015 0.000 0.988 133 V HN 1.058 nan 8.190 nan 0.000 0.471 134 N N 3.867 122.592 118.700 0.042 0.000 2.307 134 N HA 0.159 4.899 4.740 0.000 0.000 0.248 134 N C -0.395 175.163 175.510 0.081 0.000 1.322 134 N CA -0.569 52.522 53.050 0.070 0.000 0.861 134 N CB 0.717 39.239 38.487 0.058 0.000 1.303 134 N HN 0.797 nan 8.380 nan 0.000 0.498 135 K N -1.103 119.335 120.400 0.064 0.000 2.555 135 K HA 0.405 4.725 4.320 0.000 0.000 0.279 135 K C -1.595 175.039 176.600 0.056 0.000 0.986 135 K CA -0.718 55.605 56.287 0.061 0.000 0.880 135 K CB 0.886 33.416 32.500 0.050 0.000 1.474 135 K HN -0.339 nan 8.250 nan 0.000 0.433 136 D N 0.985 121.419 120.400 0.057 0.000 2.472 136 D HA 0.105 4.745 4.640 0.000 0.000 0.237 136 D C -0.539 175.793 176.300 0.055 0.000 1.141 136 D CA 0.049 54.084 54.000 0.058 0.000 0.875 136 D CB 0.997 41.833 40.800 0.059 0.000 1.192 136 D HN 0.284 nan 8.370 nan 0.000 0.450 137 V N 4.611 124.559 119.914 0.057 0.000 2.357 137 V HA 0.257 4.377 4.120 0.000 0.000 0.284 137 V C -2.021 174.123 176.094 0.082 0.000 1.018 137 V CA -1.657 60.675 62.300 0.054 0.000 0.841 137 V CB 1.594 33.444 31.823 0.045 0.000 0.991 137 V HN 0.418 nan 8.190 nan 0.000 0.437 138 P HA 0.074 nan 4.420 nan 0.000 0.269 138 P C -0.472 176.970 177.300 0.237 0.000 1.217 138 P CA -0.266 62.959 63.100 0.207 0.000 0.783 138 P CB 0.382 32.276 31.700 0.324 0.000 0.898 139 D N 1.853 122.390 120.400 0.229 0.000 2.533 139 D HA -0.049 4.591 4.640 0.000 0.000 0.236 139 D C 0.681 177.213 176.300 0.387 0.000 1.137 139 D CA 0.695 54.760 54.000 0.108 0.000 0.867 139 D CB -0.407 40.462 40.800 0.114 0.000 1.170 139 D HN 0.403 nan 8.370 nan 0.000 0.474 140 F N -1.672 118.514 119.950 0.394 0.000 2.825 140 F HA -0.310 4.217 4.527 0.000 0.000 0.358 140 F C 1.000 177.080 175.800 0.466 0.000 0.639 140 F CA 0.554 58.819 58.000 0.442 0.000 1.153 140 F CB -1.805 37.450 39.000 0.425 0.000 1.610 140 F HN 0.407 nan 8.300 nan 0.000 0.305 141 A N 0.916 123.982 122.820 0.411 0.000 2.401 141 A HA 0.540 4.861 4.320 0.000 0.000 0.259 141 A C -0.256 177.359 177.584 0.051 0.000 1.103 141 A CA -0.265 51.788 52.037 0.027 0.000 0.789 141 A CB 0.599 19.525 19.000 -0.123 0.000 1.035 141 A HN 0.383 nan 8.150 nan 0.000 0.491 142 L N 4.625 125.809 121.223 -0.065 0.000 2.257 142 L HA 0.586 4.926 4.340 0.000 0.000 0.290 142 L C -0.181 176.660 176.870 -0.048 0.000 1.044 142 L CA -0.127 54.715 54.840 0.004 0.000 0.810 142 L CB 1.077 43.100 42.059 -0.060 0.000 1.193 142 L HN 0.682 nan 8.230 nan 0.000 0.425 143 V N 4.456 124.386 119.914 0.028 0.000 2.680 143 V HA 0.964 5.084 4.120 0.000 0.000 0.309 143 V C -0.541 175.571 176.094 0.030 0.000 1.052 143 V CA -0.379 61.919 62.300 -0.003 0.000 0.908 143 V CB 1.575 33.395 31.823 -0.006 0.000 1.001 143 V HN 0.803 nan 8.190 nan 0.000 0.431 144 V N 0.002 119.919 119.914 0.006 0.000 3.159 144 V HA 1.120 5.240 4.120 0.000 0.000 0.308 144 V C 0.182 176.276 176.094 0.001 0.000 1.190 144 V CA -0.041 62.269 62.300 0.015 0.000 1.037 144 V CB 1.051 32.881 31.823 0.011 0.000 1.060 144 V HN 2.791 nan 8.190 nan 0.000 0.437 145 G N 0.423 109.225 108.800 0.002 0.000 2.603 145 G HA2 0.257 4.218 3.960 0.000 0.000 0.686 145 G HA3 0.257 4.218 3.960 0.000 0.000 0.686 145 G C -1.145 173.752 174.900 -0.005 0.000 1.286 145 G CA -0.292 44.806 45.100 -0.003 0.000 0.871 145 G HN 1.858 nan 8.290 nan 0.000 0.568 146 V N 3.120 123.030 119.914 -0.007 0.000 2.325 146 V HA 0.566 4.686 4.120 0.000 0.000 0.280 146 V C -0.918 175.172 176.094 -0.007 0.000 1.016 146 V CA -0.613 61.681 62.300 -0.009 0.000 0.818 146 V CB 0.953 32.770 31.823 -0.011 0.000 1.019 146 V HN 0.919 nan 8.190 nan 0.000 0.434 147 P HA 0.534 nan 4.420 nan 0.000 0.276 147 P C -0.324 176.975 177.300 -0.002 0.000 1.261 147 P CA -0.375 62.724 63.100 -0.003 0.000 0.800 147 P CB 1.210 32.912 31.700 0.003 0.000 1.066 148 A N 2.185 125.005 122.820 -0.000 0.000 2.440 148 A HA 0.395 4.715 4.320 0.000 0.000 0.251 148 A C 0.361 177.940 177.584 -0.007 0.000 1.089 148 A CA -0.230 51.806 52.037 -0.002 0.000 0.779 148 A CB -0.054 18.947 19.000 0.002 0.000 1.022 148 A HN 0.444 nan 8.150 nan 0.000 0.492 149 R N 1.395 121.885 120.500 -0.017 0.000 2.744 149 R HA 0.311 4.651 4.340 0.000 0.000 0.279 149 R C -0.700 175.567 176.300 -0.055 0.000 0.977 149 R CA -0.651 55.431 56.100 -0.030 0.000 0.906 149 R CB 1.708 31.992 30.300 -0.026 0.000 1.197 149 R HN 0.944 nan 8.270 nan 0.000 0.463 150 Q N 2.426 122.174 119.800 -0.087 0.000 2.304 150 Q HA 0.185 4.525 4.340 0.000 0.000 0.260 150 Q C 0.766 176.668 176.000 -0.163 0.000 0.965 150 Q CA 0.088 55.797 55.803 -0.158 0.000 0.898 150 Q CB 0.615 29.207 28.738 -0.243 0.000 1.196 150 Q HN 0.744 nan 8.270 nan 0.000 0.402 151 I N 0.241 120.707 120.570 -0.173 0.000 4.227 151 I HA 0.577 4.747 4.170 0.000 0.000 0.334 151 I C 0.536 176.545 176.117 -0.180 0.000 1.341 151 I CA -0.114 61.101 61.300 -0.140 0.000 1.123 151 I CB 1.000 38.948 38.000 -0.087 0.000 1.097 151 I HN 0.584 nan 8.210 nan 0.000 0.399 152 G N 0.260 108.881 108.800 -0.300 0.000 2.428 152 G HA2 0.391 4.351 3.960 0.000 0.000 0.305 152 G HA3 0.391 4.351 3.960 0.000 0.000 0.305 152 G C -2.587 172.019 174.900 -0.490 0.000 1.260 152 G CA -0.785 44.133 45.100 -0.303 0.000 0.853 152 G HN 0.167 nan 8.290 nan 0.000 0.480 153 W N -0.184 121.118 121.300 0.004 0.000 2.883 153 W HA 0.758 5.419 4.660 0.000 0.000 0.335 153 W C -0.272 176.236 176.519 -0.018 0.000 1.083 153 W CA -0.773 56.587 57.345 0.025 0.000 1.233 153 W CB 2.364 31.816 29.460 -0.013 0.000 1.412 153 W HN 0.184 nan 8.180 nan 0.000 0.490 154 M N 2.973 122.750 119.600 0.295 0.000 2.294 154 M HA 0.279 4.760 4.480 0.000 0.000 0.335 154 M C 0.445 176.852 176.300 0.177 0.000 1.079 154 M CA -0.607 54.796 55.300 0.173 0.000 0.982 154 M CB 1.684 34.404 32.600 0.200 0.000 1.651 154 M HN 0.572 nan 8.290 nan 0.000 0.437 155 S N 3.745 119.437 115.700 -0.014 0.000 2.589 155 S HA 0.265 4.735 4.470 0.000 0.000 0.265 155 S C 1.155 175.900 174.600 0.242 0.000 1.342 155 S CA -0.311 57.839 58.200 -0.082 0.000 1.005 155 S CB 1.005 64.169 63.200 -0.061 0.000 0.909 155 S HN 0.767 nan 8.310 nan 0.000 0.555 156 R N 0.118 120.785 120.500 0.278 0.000 2.119 156 R HA -0.211 4.129 4.340 0.000 0.000 0.246 156 R C 2.234 178.654 176.300 0.199 0.000 1.146 156 R CA 2.151 58.314 56.100 0.105 0.000 0.962 156 R CB -1.004 29.179 30.300 -0.196 0.000 0.863 156 R HN 0.919 nan 8.270 nan 0.000 0.442 157 H N -0.353 118.771 119.070 0.090 0.000 2.421 157 H HA -0.056 4.501 4.556 0.000 0.000 0.298 157 H C 0.847 176.192 175.328 0.029 0.000 1.087 157 H CA 1.688 57.755 56.048 0.031 0.000 1.330 157 H CB -0.058 29.694 29.762 -0.017 0.000 1.388 157 H HN 0.461 nan 8.280 nan 0.000 0.526 158 G N -0.202 108.675 108.800 0.129 0.000 2.226 158 G HA2 -0.221 3.739 3.960 0.000 0.000 0.176 158 G HA3 -0.221 3.739 3.960 0.000 0.000 0.176 158 G C -0.240 174.658 174.900 -0.003 0.000 1.042 158 G CA 0.144 45.281 45.100 0.061 0.000 0.732 158 G HN 0.654 nan 8.290 nan 0.000 0.494 159 E N -0.238 120.010 120.200 0.080 0.000 2.343 159 E HA 0.494 4.844 4.350 0.000 0.000 0.270 159 E C 0.132 176.736 176.600 0.007 0.000 0.895 159 E CA -0.815 55.612 56.400 0.044 0.000 0.767 159 E CB 1.165 30.970 29.700 0.176 0.000 1.248 159 E HN 0.276 nan 8.360 nan 0.000 0.440 160 Q N 1.992 121.775 119.800 -0.029 0.000 2.361 160 Q HA 0.153 4.493 4.340 0.000 0.000 0.276 160 Q C -0.325 175.667 176.000 -0.014 0.000 1.022 160 Q CA 0.296 56.088 55.803 -0.020 0.000 0.898 160 Q CB 0.772 29.493 28.738 -0.027 0.000 1.246 160 Q HN 0.439 nan 8.270 nan 0.000 0.410 161 L N 1.399 122.613 121.223 -0.015 0.000 2.379 161 L HA 0.162 4.502 4.340 0.000 0.000 0.269 161 L C 0.337 177.207 176.870 -0.000 0.000 1.084 161 L CA -0.508 54.295 54.840 -0.062 0.000 0.802 161 L CB 0.782 42.730 42.059 -0.185 0.000 1.175 161 L HN 0.561 nan 8.230 nan 0.000 0.448 162 D N 3.136 123.524 120.400 -0.021 0.000 2.619 162 D HA 0.363 5.003 4.640 0.000 0.000 0.224 162 D C -0.873 175.432 176.300 0.008 0.000 1.133 162 D CA 0.197 54.198 54.000 0.001 0.000 1.017 162 D CB -0.252 40.540 40.800 -0.014 0.000 1.077 162 D HN 0.220 nan 8.370 nan 0.000 0.503 163 L N 2.686 123.942 121.223 0.055 0.000 2.371 163 L HA 0.531 4.872 4.340 0.000 0.000 0.262 163 L C -1.994 174.972 176.870 0.159 0.000 1.006 163 L CA -1.926 52.953 54.840 0.065 0.000 0.818 163 L CB 2.397 44.450 42.059 -0.011 0.000 1.354 163 L HN 0.102 nan 8.230 nan 0.000 0.415 164 P HA 0.064 nan 4.420 nan 0.000 0.272 164 P C 0.477 177.960 177.300 0.306 0.000 1.230 164 P CA -0.540 62.655 63.100 0.159 0.000 0.788 164 P CB 1.249 33.014 31.700 0.108 0.000 0.949 165 L N 1.207 122.559 121.223 0.215 0.000 2.046 165 L HA -0.065 4.275 4.340 0.000 0.000 0.208 165 L C 1.170 178.245 176.870 0.341 0.000 1.077 165 L CA 1.927 56.894 54.840 0.211 0.000 0.747 165 L CB -0.398 41.684 42.059 0.039 0.000 0.896 165 L HN 0.403 nan 8.230 nan 0.000 0.432 166 R N -2.365 118.272 120.500 0.228 0.000 2.930 166 R HA 0.637 4.977 4.340 0.000 0.000 0.257 166 R C -0.077 176.311 176.300 0.147 0.000 1.107 166 R CA -0.442 55.787 56.100 0.215 0.000 0.999 166 R CB 1.298 31.681 30.300 0.139 0.000 1.209 166 R HN 0.242 nan 8.270 nan 0.000 0.486 167 G N 0.491 109.358 108.800 0.112 0.000 2.418 167 G HA2 -0.179 3.781 3.960 0.000 0.000 0.206 167 G HA3 -0.179 3.781 3.960 0.000 0.000 0.206 167 G C -1.431 173.489 174.900 0.034 0.000 1.202 167 G CA -0.801 44.338 45.100 0.064 0.000 1.061 167 G HN 0.514 nan 8.290 nan 0.000 0.563 168 N N 0.878 119.586 118.700 0.013 0.000 2.310 168 N HA 0.716 5.456 4.740 0.000 0.000 0.292 168 N C -0.199 175.298 175.510 -0.022 0.000 1.049 168 N CA 0.387 53.429 53.050 -0.013 0.000 0.849 168 N CB 1.904 40.388 38.487 -0.006 0.000 1.532 168 N HN 1.662 nan 8.380 nan 0.000 0.479 169 A N 1.612 124.403 122.820 -0.048 0.000 2.483 169 A HA 0.622 4.943 4.320 0.000 0.000 0.294 169 A C -1.690 175.853 177.584 -0.068 0.000 1.077 169 A CA -0.663 51.346 52.037 -0.046 0.000 0.633 169 A CB 1.608 20.587 19.000 -0.035 0.000 1.318 169 A HN 0.570 nan 8.150 nan 0.000 0.455 170 E N -1.003 119.164 120.200 -0.055 0.000 2.367 170 E HA 0.716 5.066 4.350 0.000 0.000 0.273 170 E C -0.620 175.955 176.600 -0.041 0.000 0.903 170 E CA -0.604 55.764 56.400 -0.053 0.000 0.764 170 E CB 2.490 32.164 29.700 -0.042 0.000 1.252 170 E HN 1.366 nan 8.360 nan 0.000 0.446 171 A N 1.054 123.860 122.820 -0.023 0.000 2.609 171 A HA 0.765 5.086 4.320 0.000 0.000 0.291 171 A C -1.163 176.448 177.584 0.044 0.000 1.096 171 A CA -0.638 51.393 52.037 -0.011 0.000 0.684 171 A CB 2.134 21.106 19.000 -0.047 0.000 1.282 171 A HN 0.394 nan 8.150 nan 0.000 0.412 172 T N 0.585 115.157 114.554 0.029 0.000 2.841 172 T HA 0.425 4.775 4.350 0.000 0.000 0.283 172 T C -0.342 174.385 174.700 0.046 0.000 1.000 172 T CA -0.221 61.912 62.100 0.055 0.000 0.977 172 T CB 1.071 69.940 68.868 0.001 0.000 0.979 172 T HN 1.162 nan 8.240 nan 0.000 0.446 173 C N 7.011 126.381 119.300 0.118 0.000 2.629 173 C HA 0.304 4.765 4.460 0.000 0.000 0.410 173 C C -0.663 174.306 174.990 -0.035 0.000 1.339 173 C CA -1.697 57.359 59.018 0.064 0.000 1.810 173 C CB -0.047 27.800 27.740 0.178 0.000 2.549 173 C HN 0.663 nan 8.230 nan 0.000 0.589 174 P HA -0.084 nan 4.420 nan 0.000 0.229 174 P C 1.046 178.136 177.300 -0.350 0.000 1.160 174 P CA 1.511 64.457 63.100 -0.257 0.000 0.777 174 P CB -0.151 31.343 31.700 -0.343 0.000 0.814 175 H N -0.060 118.902 119.070 -0.180 0.000 2.436 175 H HA 0.037 4.593 4.556 0.000 0.000 0.294 175 H C 1.677 176.936 175.328 -0.115 0.000 1.048 175 H CA 2.246 58.157 56.048 -0.227 0.000 1.353 175 H CB -0.329 29.086 29.762 -0.578 0.000 1.414 175 H HN 0.301 nan 8.280 nan 0.000 0.536 176 T N -4.532 110.041 114.554 0.031 0.000 2.959 176 T HA 0.290 4.640 4.350 0.000 0.000 0.254 176 T C 1.738 176.440 174.700 0.003 0.000 1.003 176 T CA 0.675 62.795 62.100 0.032 0.000 0.950 176 T CB 0.611 69.513 68.868 0.058 0.000 1.090 176 T HN 0.399 nan 8.240 nan 0.000 0.503 177 G N 2.671 111.466 108.800 -0.009 0.000 2.162 177 G HA2 -0.288 3.672 3.960 0.000 0.000 0.260 177 G HA3 -0.288 3.672 3.960 0.000 0.000 0.260 177 G C -0.104 174.781 174.900 -0.024 0.000 0.976 177 G CA 0.361 45.449 45.100 -0.020 0.000 0.655 177 G HN 1.088 nan 8.290 nan 0.000 0.533 178 E N 0.510 120.701 120.200 -0.016 0.000 2.373 178 E HA 0.466 4.816 4.350 0.000 0.000 0.267 178 E C 0.153 176.681 176.600 -0.121 0.000 1.032 178 E CA -0.491 55.850 56.400 -0.098 0.000 0.889 178 E CB 0.823 30.431 29.700 -0.153 0.000 0.984 178 E HN 0.464 nan 8.360 nan 0.000 0.425 179 R N 2.304 122.668 120.500 -0.227 0.000 2.368 179 R HA 0.330 4.670 4.340 0.000 0.000 0.302 179 R C -1.021 175.035 176.300 -0.406 0.000 1.002 179 R CA -0.579 55.414 56.100 -0.179 0.000 0.929 179 R CB 0.871 31.095 30.300 -0.126 0.000 1.073 179 R HN 0.531 nan 8.270 nan 0.000 0.464 180 Y N 1.905 122.091 120.300 -0.191 0.000 2.429 180 Y HA 0.484 5.034 4.550 0.000 0.000 0.342 180 Y C 0.202 175.964 175.900 -0.230 0.000 1.004 180 Y CA -0.799 57.138 58.100 -0.271 0.000 1.075 180 Y CB 1.656 39.902 38.460 -0.357 0.000 1.214 180 Y HN 0.303 nan 8.280 nan 0.000 0.455 181 I N 4.225 124.728 120.570 -0.111 0.000 2.436 181 I HA 0.265 4.435 4.170 0.000 0.000 0.289 181 I C -1.318 174.695 176.117 -0.174 0.000 1.010 181 I CA -0.933 60.295 61.300 -0.120 0.000 1.098 181 I CB 1.872 39.813 38.000 -0.099 0.000 1.266 181 I HN 0.325 nan 8.210 nan 0.000 0.434 182 L N 6.592 127.697 121.223 -0.196 0.000 2.265 182 L HA 0.507 4.848 4.340 0.000 0.000 0.289 182 L C -0.439 176.357 176.870 -0.125 0.000 1.033 182 L CA 0.469 55.159 54.840 -0.251 0.000 0.814 182 L CB 1.182 43.057 42.059 -0.305 0.000 1.203 182 L HN 0.528 nan 8.230 nan 0.000 0.423 183 T N 3.777 118.278 114.554 -0.089 0.000 2.815 183 T HA 0.308 4.658 4.350 0.000 0.000 0.289 183 T C -0.767 173.931 174.700 -0.003 0.000 1.000 183 T CA -0.421 61.658 62.100 -0.035 0.000 0.958 183 T CB 0.775 69.630 68.868 -0.022 0.000 0.944 183 T HN 0.629 nan 8.240 nan 0.000 0.442 184 D N 2.614 123.023 120.400 0.016 0.000 2.689 184 D HA -0.186 4.454 4.640 0.000 0.000 0.237 184 D C 1.280 177.625 176.300 0.076 0.000 1.148 184 D CA 1.708 55.734 54.000 0.043 0.000 0.656 184 D CB -1.202 39.621 40.800 0.039 0.000 1.050 184 D HN 1.277 nan 8.370 nan 0.000 0.426 185 G N -1.689 107.167 108.800 0.094 0.000 2.168 185 G HA2 -0.291 3.669 3.960 0.000 0.000 0.257 185 G HA3 -0.291 3.669 3.960 0.000 0.000 0.257 185 G C 0.291 175.334 174.900 0.237 0.000 0.997 185 G CA 0.380 45.605 45.100 0.208 0.000 0.708 185 G HN 0.610 nan 8.290 nan 0.000 0.520 186 V N 0.215 120.172 119.914 0.071 0.000 2.409 186 V HA 0.559 4.679 4.120 0.000 0.000 0.291 186 V C 0.588 176.599 176.094 -0.138 0.000 1.020 186 V CA -0.687 61.654 62.300 0.069 0.000 0.848 186 V CB 1.602 33.479 31.823 0.089 0.000 0.990 186 V HN 0.522 nan 8.190 nan 0.000 0.430 187 C N 7.607 126.746 119.300 -0.268 0.000 2.350 187 C HA 0.886 5.346 4.460 0.000 0.000 0.348 187 C C 0.286 175.294 174.990 0.030 0.000 1.260 187 C CA -0.514 58.279 59.018 -0.376 0.000 1.966 187 C CB -0.015 27.229 27.740 -0.826 0.000 2.380 187 C HN 1.088 nan 8.230 nan 0.000 0.535 188 R N 4.750 125.214 120.500 -0.061 0.000 2.799 188 R HA 0.621 4.961 4.340 0.000 0.000 0.270 188 R C -1.671 174.498 176.300 -0.217 0.000 1.010 188 R CA -0.976 55.147 56.100 0.037 0.000 0.916 188 R CB 0.794 31.131 30.300 0.061 0.000 1.228 188 R HN 0.636 nan 8.270 nan 0.000 0.469 189 L N 2.190 123.272 121.223 -0.234 0.000 2.410 189 L HA 0.284 4.625 4.340 0.000 0.000 0.273 189 L C 0.851 177.566 176.870 -0.259 0.000 1.152 189 L CA -0.161 54.408 54.840 -0.452 0.000 0.855 189 L CB 1.121 42.995 42.059 -0.307 0.000 1.129 189 L HN 0.904 nan 8.230 nan 0.000 0.463 190 A N 0.000 122.645 122.820 -0.291 0.000 2.254 190 A HA 0.000 4.320 4.320 0.000 0.000 0.244 190 A CA 0.000 51.935 52.037 -0.169 0.000 0.836 190 A CB 0.000 18.906 19.000 -0.157 0.000 0.831 190 A HN 0.000 nan 8.150 nan 0.000 0.486