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 3mqg_1_D DATA FIRST_RESID -1 DATA SEQUENCE GHMATIHPTA IVDEGARIGA HSRIWHWVHI CGGAEIGEGC SLGQNVFVGN DATA SEQUENCE RVRIGNRVKI QNNVSVYDNV FLEDDVFCGP SMVFTNVYNP RAAIERKSEY DATA SEQUENCE RDTIVRQGAT LGANCTVVCG ATIGRYAFVG AGAVVNKDVP DFALVVGVPA DATA SEQUENCE RQIGWMSRHG EQLDLPLRGN AEATCPHTGE RYILTDGVCR LA 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 -1 G C 0.000 174.901 174.900 0.001 0.000 0.946 -1 G CA 0.000 45.065 45.100 -0.059 0.000 0.502 0 H N -1.493 117.586 119.070 0.016 0.000 2.990 0 H HA 0.608 5.162 4.556 -0.003 0.000 0.336 0 H C -0.834 174.503 175.328 0.014 0.000 1.306 0 H CA -1.158 54.896 56.048 0.009 0.000 1.118 0 H CB 1.413 31.171 29.762 -0.006 0.000 1.856 0 H HN 0.545 nan 8.280 nan 0.000 0.538 1 M N 1.666 121.365 119.600 0.166 0.000 2.238 1 M HA 0.243 4.721 4.480 -0.003 0.000 0.350 1 M C 0.455 176.829 176.300 0.123 0.000 1.321 1 M CA -0.038 55.324 55.300 0.103 0.000 1.097 1 M CB 0.422 33.069 32.600 0.078 0.000 1.713 1 M HN 0.810 nan 8.290 nan 0.000 0.455 2 A N 4.395 127.241 122.820 0.042 0.000 2.531 2 A HA 0.338 4.656 4.320 -0.003 0.000 0.236 2 A C 0.972 178.456 177.584 -0.167 0.000 1.062 2 A CA 0.445 52.429 52.037 -0.089 0.000 0.760 2 A CB -0.102 18.750 19.000 -0.247 0.000 0.995 2 A HN 0.970 nan 8.150 nan 0.000 0.501 3 T N 0.205 114.626 114.554 -0.221 0.000 3.066 3 T HA 0.484 4.832 4.350 -0.003 0.000 0.176 3 T C 0.261 174.764 174.700 -0.329 0.000 0.826 3 T CA 0.060 62.029 62.100 -0.219 0.000 1.280 3 T CB -0.190 68.593 68.868 -0.142 0.000 2.214 3 T HN 0.419 nan 8.240 nan 0.000 0.399 4 I N 2.253 122.657 120.570 -0.277 0.000 2.410 4 I HA 0.328 4.496 4.170 -0.003 0.000 0.286 4 I C -0.214 175.739 176.117 -0.275 0.000 1.009 4 I CA -0.964 60.174 61.300 -0.270 0.000 1.111 4 I CB 1.600 39.491 38.000 -0.181 0.000 1.262 4 I HN 0.564 nan 8.210 nan 0.000 0.443 5 H N 8.110 126.941 119.070 -0.399 0.000 2.972 5 H HA 0.050 4.605 4.556 -0.003 0.000 0.343 5 H C -1.759 173.403 175.328 -0.278 0.000 1.054 5 H CA -0.593 55.215 56.048 -0.399 0.000 1.412 5 H CB 1.566 30.974 29.762 -0.591 0.000 1.385 5 H HN 0.348 nan 8.280 nan 0.000 0.600 6 P HA -0.121 nan 4.420 nan 0.000 0.221 6 P C 1.210 178.427 177.300 -0.140 0.000 1.145 6 P CA 1.746 64.636 63.100 -0.350 0.000 0.795 6 P CB 0.069 31.548 31.700 -0.369 0.000 0.775 7 T N -4.300 110.248 114.554 -0.011 0.000 3.100 7 T HA 0.323 4.671 4.350 -0.003 0.000 0.253 7 T C 0.930 175.657 174.700 0.045 0.000 1.118 7 T CA -0.091 62.023 62.100 0.025 0.000 1.058 7 T CB -0.543 68.180 68.868 -0.241 0.000 0.953 7 T HN 0.011 nan 8.240 nan 0.000 0.515 8 A N 1.356 124.185 122.820 0.015 0.000 2.386 8 A HA 0.618 4.936 4.320 -0.003 0.000 0.248 8 A C 0.044 177.667 177.584 0.066 0.000 1.082 8 A CA -0.500 51.568 52.037 0.052 0.000 0.789 8 A CB -0.102 18.899 19.000 0.001 0.000 1.025 8 A HN 0.599 nan 8.150 nan 0.000 0.490 9 I N 2.349 122.989 120.570 0.117 0.000 2.390 9 I HA 0.252 4.420 4.170 -0.003 0.000 0.283 9 I C -0.866 175.349 176.117 0.164 0.000 1.016 9 I CA -0.451 60.921 61.300 0.121 0.000 1.151 9 I CB 1.709 39.767 38.000 0.096 0.000 1.293 9 I HN 0.245 nan 8.210 nan 0.000 0.458 10 V N 5.436 125.398 119.914 0.079 0.000 2.294 10 V HA 0.210 4.328 4.120 -0.003 0.000 0.272 10 V C -0.142 175.980 176.094 0.045 0.000 1.027 10 V CA -0.765 61.559 62.300 0.039 0.000 0.823 10 V CB 0.975 32.789 31.823 -0.015 0.000 1.030 10 V HN 0.569 nan 8.190 nan 0.000 0.457 11 D N 3.078 123.522 120.400 0.074 0.000 2.423 11 D HA 0.078 4.716 4.640 -0.003 0.000 0.238 11 D C 0.467 176.781 176.300 0.023 0.000 1.142 11 D CA -0.004 54.039 54.000 0.072 0.000 0.884 11 D CB 0.813 41.681 40.800 0.114 0.000 1.199 11 D HN 0.599 nan 8.370 nan 0.000 0.438 12 E N 0.193 120.405 120.200 0.021 0.000 2.652 12 E HA 0.189 4.537 4.350 -0.003 0.000 0.255 12 E C 1.086 177.685 176.600 -0.001 0.000 0.952 12 E CA 1.081 57.484 56.400 0.005 0.000 0.947 12 E CB -0.024 29.681 29.700 0.008 0.000 0.912 12 E HN 0.609 nan 8.360 nan 0.000 0.489 13 G N 2.569 111.362 108.800 -0.012 0.000 2.259 13 G HA2 -0.203 3.755 3.960 -0.003 0.000 0.217 13 G HA3 -0.203 3.755 3.960 -0.003 0.000 0.217 13 G C 0.401 175.284 174.900 -0.028 0.000 1.001 13 G CA 0.054 45.144 45.100 -0.016 0.000 0.627 13 G HN 1.025 nan 8.290 nan 0.000 0.501 14 A N 0.546 123.344 122.820 -0.036 0.000 2.498 14 A HA 0.619 4.937 4.320 -0.003 0.000 0.239 14 A C 0.654 178.206 177.584 -0.053 0.000 1.068 14 A CA 0.912 52.916 52.037 -0.055 0.000 0.766 14 A CB 0.230 19.187 19.000 -0.071 0.000 1.003 14 A HN 0.772 nan 8.150 nan 0.000 0.497 15 R N 2.402 122.868 120.500 -0.056 0.000 2.265 15 R HA 0.598 4.936 4.340 -0.003 0.000 0.328 15 R C -1.466 174.797 176.300 -0.062 0.000 0.969 15 R CA -0.304 55.764 56.100 -0.053 0.000 0.832 15 R CB 0.445 30.720 30.300 -0.042 0.000 1.139 15 R HN 0.708 nan 8.270 nan 0.000 0.457 16 I N 3.700 124.230 120.570 -0.067 0.000 2.436 16 I HA 0.328 4.496 4.170 -0.003 0.000 0.289 16 I C 0.839 176.909 176.117 -0.078 0.000 1.010 16 I CA -0.968 60.288 61.300 -0.074 0.000 1.098 16 I CB 2.085 40.036 38.000 -0.082 0.000 1.266 16 I HN 0.719 nan 8.210 nan 0.000 0.434 17 G N 3.895 112.651 108.800 -0.072 0.000 2.636 17 G HA2 0.460 4.418 3.960 -0.003 0.000 0.246 17 G HA3 0.460 4.418 3.960 -0.003 0.000 0.246 17 G C 0.206 175.032 174.900 -0.122 0.000 1.216 17 G CA -0.349 44.702 45.100 -0.082 0.000 0.854 17 G HN 0.806 nan 8.290 nan 0.000 0.572 18 A N 0.310 123.015 122.820 -0.192 0.000 2.520 18 A HA 0.392 4.710 4.320 -0.003 0.000 0.235 18 A C 0.933 178.314 177.584 -0.338 0.000 1.065 18 A CA 0.605 52.405 52.037 -0.396 0.000 0.764 18 A CB -0.229 18.386 19.000 -0.642 0.000 1.002 18 A HN 1.365 nan 8.150 nan 0.000 0.502 19 H N -0.458 118.592 119.070 -0.035 0.000 2.992 19 H HA -0.128 4.426 4.556 -0.003 0.000 0.266 19 H C 0.251 175.559 175.328 -0.033 0.000 1.200 19 H CA 0.720 56.751 56.048 -0.028 0.000 1.135 19 H CB -2.161 27.595 29.762 -0.010 0.000 1.282 19 H HN 0.543 nan 8.280 nan 0.000 0.351 20 S N 0.281 115.986 115.700 0.009 0.000 2.616 20 S HA 0.600 5.068 4.470 -0.003 0.000 0.277 20 S C 0.873 175.432 174.600 -0.069 0.000 1.234 20 S CA -0.749 57.442 58.200 -0.016 0.000 1.028 20 S CB 1.844 65.017 63.200 -0.044 0.000 0.988 20 S HN 0.229 nan 8.310 nan 0.000 0.522 21 R N 1.619 122.067 120.500 -0.087 0.000 2.494 21 R HA 0.533 4.871 4.340 -0.003 0.000 0.305 21 R C -1.121 174.987 176.300 -0.320 0.000 0.959 21 R CA -0.599 55.345 56.100 -0.260 0.000 0.864 21 R CB 1.078 31.260 30.300 -0.197 0.000 1.159 21 R HN 0.410 nan 8.270 nan 0.000 0.446 22 I N 2.860 123.155 120.570 -0.459 0.000 2.410 22 I HA 0.272 4.440 4.170 -0.003 0.000 0.286 22 I C -0.293 175.592 176.117 -0.387 0.000 1.009 22 I CA -0.925 60.204 61.300 -0.285 0.000 1.111 22 I CB 0.966 38.864 38.000 -0.170 0.000 1.262 22 I HN 0.567 nan 8.210 nan 0.000 0.443 23 W N 3.785 125.073 121.300 -0.019 0.000 2.154 23 W HA 0.312 4.971 4.660 -0.002 0.000 0.486 23 W C 0.558 177.013 176.519 -0.107 0.000 1.940 23 W CA -0.229 57.092 57.345 -0.040 0.000 2.166 23 W CB 0.041 29.534 29.460 0.056 0.000 1.738 23 W HN 0.339 nan 8.180 nan 0.000 0.741 24 H N 0.405 119.474 119.070 -0.002 0.000 2.928 24 H HA -0.061 4.493 4.556 -0.003 0.000 0.338 24 H C -0.190 175.053 175.328 -0.141 0.000 1.047 24 H CA 0.024 55.769 56.048 -0.505 0.000 1.435 24 H CB -0.158 28.953 29.762 -1.085 0.000 1.428 24 H HN 0.305 nan 8.280 nan 0.000 0.590 25 W N 0.467 121.877 121.300 0.183 0.000 5.770 25 W HA -0.209 4.449 4.660 -0.004 0.000 0.389 25 W C -1.055 175.550 176.519 0.144 0.000 1.469 25 W CA 0.131 57.562 57.345 0.144 0.000 0.975 25 W CB -2.400 27.129 29.460 0.116 0.000 2.622 25 W HN 0.218 nan 8.180 nan 0.000 1.500 26 V N 0.472 120.538 119.914 0.254 0.000 2.649 26 V HA 0.239 4.357 4.120 -0.003 0.000 0.292 26 V C 0.766 177.005 176.094 0.241 0.000 1.055 26 V CA -0.101 62.326 62.300 0.211 0.000 1.023 26 V CB 1.712 33.608 31.823 0.122 0.000 0.992 26 V HN 0.187 nan 8.190 nan 0.000 0.480 27 H N 4.895 124.039 119.070 0.123 0.000 2.589 27 H HA 0.590 5.144 4.556 -0.003 0.000 0.335 27 H C -1.288 174.003 175.328 -0.061 0.000 1.019 27 H CA -0.930 55.174 56.048 0.093 0.000 1.213 27 H CB 1.384 31.277 29.762 0.219 0.000 1.472 27 H HN 0.537 nan 8.280 nan 0.000 0.508 28 I N 5.421 125.839 120.570 -0.253 0.000 2.406 28 I HA 0.164 4.332 4.170 -0.003 0.000 0.290 28 I C 0.101 175.941 176.117 -0.463 0.000 0.999 28 I CA -0.592 60.444 61.300 -0.442 0.000 1.124 28 I CB 1.373 39.239 38.000 -0.222 0.000 1.289 28 I HN 0.566 nan 8.210 nan 0.000 0.441 29 C N 3.708 122.666 119.300 -0.571 0.000 2.580 29 C HA 0.240 4.698 4.460 -0.003 0.000 0.371 29 C C 2.005 176.908 174.990 -0.145 0.000 1.308 29 C CA -0.218 58.624 59.018 -0.294 0.000 2.428 29 C CB 0.815 28.404 27.740 -0.252 0.000 2.529 29 C HN 1.029 nan 8.230 nan 0.000 0.657 30 G N 0.669 109.440 108.800 -0.049 0.000 2.484 30 G HA2 0.050 4.008 3.960 -0.003 0.000 0.218 30 G HA3 0.050 4.008 3.960 -0.003 0.000 0.218 30 G C 1.460 176.338 174.900 -0.038 0.000 1.130 30 G CA 0.895 45.977 45.100 -0.030 0.000 0.784 30 G HN 0.970 nan 8.290 nan 0.000 0.543 31 G N 0.167 108.942 108.800 -0.042 0.000 2.813 31 G HA2 0.396 4.355 3.960 -0.003 0.000 0.209 31 G HA3 0.396 4.355 3.960 -0.003 0.000 0.209 31 G C 0.849 175.717 174.900 -0.053 0.000 1.150 31 G CA 0.641 45.722 45.100 -0.032 0.000 0.785 31 G HN 0.642 nan 8.290 nan 0.000 0.535 32 A N 0.228 122.990 122.820 -0.096 0.000 2.425 32 A HA 0.543 4.861 4.320 -0.003 0.000 0.242 32 A C 0.017 177.552 177.584 -0.083 0.000 1.077 32 A CA 0.031 51.997 52.037 -0.119 0.000 0.781 32 A CB 0.375 19.262 19.000 -0.187 0.000 1.020 32 A HN 0.334 nan 8.150 nan 0.000 0.494 33 E N 0.538 120.696 120.200 -0.069 0.000 2.234 33 E HA 0.568 4.916 4.350 -0.003 0.000 0.266 33 E C -1.461 175.102 176.600 -0.063 0.000 0.877 33 E CA -0.260 56.109 56.400 -0.053 0.000 0.758 33 E CB 1.999 31.685 29.700 -0.024 0.000 1.170 33 E HN 0.567 nan 8.360 nan 0.000 0.415 34 I N 1.703 122.234 120.570 -0.065 0.000 2.498 34 I HA 0.344 4.512 4.170 -0.003 0.000 0.290 34 I C 0.703 176.791 176.117 -0.049 0.000 1.032 34 I CA -0.672 60.589 61.300 -0.066 0.000 1.073 34 I CB 2.015 39.966 38.000 -0.083 0.000 1.251 34 I HN 0.568 nan 8.210 nan 0.000 0.426 35 G N 4.223 113.002 108.800 -0.036 0.000 2.489 35 G HA2 0.284 4.243 3.960 -0.003 0.000 0.271 35 G HA3 0.284 4.243 3.960 -0.003 0.000 0.271 35 G C -0.311 174.575 174.900 -0.022 0.000 1.427 35 G CA -0.427 44.658 45.100 -0.024 0.000 1.057 35 G HN 0.632 nan 8.290 nan 0.000 0.532 36 E N -0.692 119.504 120.200 -0.006 0.000 2.331 36 E HA 0.411 4.759 4.350 -0.003 0.000 0.272 36 E C 0.819 177.445 176.600 0.044 0.000 1.036 36 E CA 0.430 56.836 56.400 0.010 0.000 0.864 36 E CB 1.065 30.785 29.700 0.033 0.000 1.035 36 E HN 0.888 nan 8.360 nan 0.000 0.408 37 G N 1.936 110.781 108.800 0.074 0.000 2.160 37 G HA2 -0.301 3.657 3.960 -0.003 0.000 0.251 37 G HA3 -0.301 3.657 3.960 -0.003 0.000 0.251 37 G C 0.239 175.172 174.900 0.056 0.000 1.008 37 G CA -0.007 45.146 45.100 0.088 0.000 0.724 37 G HN 0.537 nan 8.290 nan 0.000 0.514 38 C N -0.391 118.927 119.300 0.030 0.000 2.480 38 C HA 0.833 5.291 4.460 -0.003 0.000 0.358 38 C C 1.100 176.110 174.990 0.033 0.000 1.309 38 C CA 0.335 59.363 59.018 0.017 0.000 2.465 38 C CB 1.614 29.347 27.740 -0.012 0.000 2.379 38 C HN 0.715 nan 8.230 nan 0.000 0.642 39 S N 0.616 116.342 115.700 0.042 0.000 2.672 39 S HA 0.721 5.189 4.470 -0.003 0.000 0.291 39 S C -1.514 173.141 174.600 0.092 0.000 1.145 39 S CA -0.435 57.831 58.200 0.111 0.000 1.013 39 S CB 0.303 63.599 63.200 0.159 0.000 1.017 39 S HN 0.478 nan 8.310 nan 0.000 0.487 40 L N 4.556 125.865 121.223 0.144 0.000 2.319 40 L HA 0.632 4.970 4.340 -0.003 0.000 0.281 40 L C 0.963 177.993 176.870 0.267 0.000 1.005 40 L CA -0.022 54.887 54.840 0.115 0.000 0.828 40 L CB 1.315 43.396 42.059 0.037 0.000 1.227 40 L HN 0.787 nan 8.230 nan 0.000 0.415 41 G N 1.473 110.380 108.800 0.179 0.000 2.588 41 G HA2 0.232 4.190 3.960 -0.003 0.000 0.278 41 G HA3 0.232 4.190 3.960 -0.003 0.000 0.278 41 G C -0.354 174.661 174.900 0.192 0.000 1.307 41 G CA -0.478 44.723 45.100 0.168 0.000 1.016 41 G HN 0.606 nan 8.290 nan 0.000 0.503 42 Q N -0.543 119.354 119.800 0.161 0.000 2.283 42 Q HA -0.062 4.276 4.340 -0.003 0.000 0.301 42 Q C 0.899 177.021 176.000 0.203 0.000 1.063 42 Q CA 1.009 56.942 55.803 0.217 0.000 0.952 42 Q CB 0.014 28.845 28.738 0.154 0.000 1.166 42 Q HN 0.740 nan 8.270 nan 0.000 0.381 43 N N 1.415 120.276 118.700 0.268 0.000 2.800 43 N HA -0.194 4.544 4.740 -0.003 0.000 0.250 43 N C -1.206 174.407 175.510 0.171 0.000 1.078 43 N CA 0.837 54.022 53.050 0.226 0.000 0.804 43 N CB -1.137 37.452 38.487 0.170 0.000 1.135 43 N HN 0.317 nan 8.380 nan 0.000 0.565 44 V N 0.820 120.824 119.914 0.150 0.000 2.999 44 V HA 0.225 4.343 4.120 -0.003 0.000 0.307 44 V C 0.511 176.693 176.094 0.147 0.000 1.084 44 V CA 0.672 63.035 62.300 0.106 0.000 1.155 44 V CB 0.342 32.199 31.823 0.056 0.000 0.975 44 V HN 0.266 nan 8.190 nan 0.000 0.490 45 F N 4.418 124.329 119.950 -0.065 0.000 2.540 45 F HA 0.735 5.260 4.527 -0.004 0.000 0.317 45 F C -0.686 174.995 175.800 -0.197 0.000 1.104 45 F CA -0.612 57.320 58.000 -0.114 0.000 0.913 45 F CB 1.810 40.726 39.000 -0.139 0.000 1.170 45 F HN 0.206 nan 8.300 nan 0.000 0.450 46 V N 5.595 124.767 119.914 -1.236 0.000 2.525 46 V HA 0.626 4.744 4.120 -0.003 0.000 0.299 46 V C 0.420 175.748 176.094 -1.276 0.000 1.034 46 V CA -0.545 61.171 62.300 -0.974 0.000 0.863 46 V CB 1.131 32.637 31.823 -0.528 0.000 0.999 46 V HN 1.064 nan 8.190 nan 0.000 0.423 47 G N 2.410 110.701 108.800 -0.848 0.000 2.588 47 G HA2 0.170 4.128 3.960 -0.003 0.000 0.278 47 G HA3 0.170 4.128 3.960 -0.003 0.000 0.278 47 G C 0.701 175.437 174.900 -0.273 0.000 1.307 47 G CA -0.337 44.514 45.100 -0.415 0.000 1.016 47 G HN 0.622 nan 8.290 nan 0.000 0.503 48 N N -0.576 118.062 118.700 -0.104 0.000 2.171 48 N HA -0.069 4.670 4.740 -0.003 0.000 0.184 48 N C 1.405 176.884 175.510 -0.052 0.000 1.021 48 N CA 0.554 53.565 53.050 -0.065 0.000 0.854 48 N CB 0.056 38.549 38.487 0.011 0.000 0.994 48 N HN 0.393 nan 8.380 nan 0.000 0.426 49 R N 1.458 121.940 120.500 -0.031 0.000 4.071 49 R HA 0.287 4.625 4.340 -0.003 0.000 0.220 49 R C -1.363 174.831 176.300 -0.176 0.000 1.614 49 R CA 0.000 56.100 56.100 0.001 0.000 1.505 49 R CB -0.232 30.125 30.300 0.094 0.000 1.384 49 R HN -0.164 nan 8.270 nan 0.000 0.758 50 V N 2.792 122.597 119.914 -0.182 0.000 2.733 50 V HA 0.460 4.578 4.120 -0.003 0.000 0.306 50 V C -0.479 175.538 176.094 -0.128 0.000 1.084 50 V CA -0.913 61.175 62.300 -0.355 0.000 0.905 50 V CB 2.301 33.914 31.823 -0.350 0.000 1.010 50 V HN 0.510 nan 8.190 nan 0.000 0.424 51 R N 4.244 124.721 120.500 -0.037 0.000 2.534 51 R HA 0.755 5.094 4.340 -0.003 0.000 0.301 51 R C -1.415 174.882 176.300 -0.005 0.000 0.961 51 R CA -0.634 55.507 56.100 0.068 0.000 0.871 51 R CB 2.518 32.946 30.300 0.214 0.000 1.170 51 R HN 0.587 nan 8.270 nan 0.000 0.446 52 I N 1.623 122.166 120.570 -0.044 0.000 2.436 52 I HA 0.327 4.495 4.170 -0.003 0.000 0.289 52 I C 0.885 176.984 176.117 -0.029 0.000 1.010 52 I CA -0.513 60.751 61.300 -0.059 0.000 1.098 52 I CB 2.142 40.084 38.000 -0.095 0.000 1.266 52 I HN 0.719 nan 8.210 nan 0.000 0.434 53 G N 5.058 113.847 108.800 -0.017 0.000 2.514 53 G HA2 0.175 4.133 3.960 -0.003 0.000 0.245 53 G HA3 0.175 4.133 3.960 -0.003 0.000 0.245 53 G C -0.106 174.789 174.900 -0.008 0.000 1.488 53 G CA -0.477 44.619 45.100 -0.008 0.000 1.063 53 G HN 0.572 nan 8.290 nan 0.000 0.557 54 N N 0.145 118.847 118.700 0.003 0.000 2.473 54 N HA 0.320 5.058 4.740 -0.003 0.000 0.291 54 N C 0.069 175.591 175.510 0.020 0.000 1.083 54 N CA -0.310 52.748 53.050 0.013 0.000 0.951 54 N CB 1.373 39.873 38.487 0.022 0.000 1.164 54 N HN 0.540 nan 8.380 nan 0.000 0.480 55 R N -1.453 119.064 120.500 0.029 0.000 3.656 55 R HA -0.122 4.216 4.340 -0.003 0.000 0.297 55 R C -0.771 175.549 176.300 0.033 0.000 1.166 55 R CA 0.169 56.294 56.100 0.042 0.000 0.799 55 R CB -2.201 28.132 30.300 0.055 0.000 1.285 55 R HN 0.247 nan 8.270 nan 0.000 0.477 56 V N 1.519 121.438 119.914 0.009 0.000 2.498 56 V HA 0.181 4.300 4.120 -0.003 0.000 0.279 56 V C 0.767 176.836 176.094 -0.041 0.000 1.048 56 V CA -0.090 62.202 62.300 -0.014 0.000 0.967 56 V CB 1.600 33.405 31.823 -0.031 0.000 0.988 56 V HN 0.097 nan 8.190 nan 0.000 0.473 57 K N 6.046 126.385 120.400 -0.101 0.000 2.293 57 K HA 0.597 4.915 4.320 -0.003 0.000 0.267 57 K C -1.041 175.329 176.600 -0.383 0.000 1.010 57 K CA -0.307 55.852 56.287 -0.215 0.000 0.875 57 K CB 1.593 33.952 32.500 -0.234 0.000 1.106 57 K HN 0.530 nan 8.250 nan 0.000 0.450 58 I N 3.949 124.379 120.570 -0.233 0.000 2.382 58 I HA 0.114 4.282 4.170 -0.003 0.000 0.285 58 I C 0.334 176.355 176.117 -0.161 0.000 1.007 58 I CA -0.871 60.314 61.300 -0.192 0.000 1.142 58 I CB 1.270 39.221 38.000 -0.081 0.000 1.289 58 I HN 0.388 nan 8.210 nan 0.000 0.453 59 Q N 3.608 123.277 119.800 -0.218 0.000 2.397 59 Q HA 0.260 4.598 4.340 -0.003 0.000 0.193 59 Q C -0.164 175.803 176.000 -0.053 0.000 1.083 59 Q CA -0.474 55.251 55.803 -0.130 0.000 1.108 59 Q CB 0.364 29.027 28.738 -0.125 0.000 1.172 59 Q HN 0.420 nan 8.270 nan 0.000 0.617 60 N N 2.119 120.799 118.700 -0.033 0.000 2.407 60 N HA -0.052 4.686 4.740 -0.003 0.000 0.250 60 N C -0.066 175.448 175.510 0.007 0.000 1.236 60 N CA 0.328 53.379 53.050 0.001 0.000 0.879 60 N CB 0.014 38.499 38.487 -0.004 0.000 1.088 60 N HN 0.438 nan 8.380 nan 0.000 0.450 61 N N -1.699 117.021 118.700 0.033 0.000 2.776 61 N HA -0.158 4.580 4.740 -0.003 0.000 0.250 61 N C -1.248 174.269 175.510 0.013 0.000 1.112 61 N CA 0.379 53.446 53.050 0.029 0.000 0.733 61 N CB -1.485 37.010 38.487 0.014 0.000 1.097 61 N HN 0.213 nan 8.380 nan 0.000 0.558 62 V N 0.765 120.688 119.914 0.014 0.000 2.407 62 V HA 0.338 4.456 4.120 -0.003 0.000 0.278 62 V C 0.598 176.709 176.094 0.029 0.000 1.037 62 V CA -0.382 61.927 62.300 0.016 0.000 0.900 62 V CB 1.950 33.783 31.823 0.018 0.000 0.983 62 V HN 0.167 nan 8.190 nan 0.000 0.459 63 S N 3.910 119.606 115.700 -0.007 0.000 2.423 63 S HA 0.340 4.809 4.470 -0.003 0.000 0.317 63 S C -0.088 174.399 174.600 -0.189 0.000 1.065 63 S CA -0.447 57.653 58.200 -0.166 0.000 1.111 63 S CB 1.187 64.061 63.200 -0.543 0.000 0.968 63 S HN 0.474 nan 8.310 nan 0.000 0.474 64 V N 5.663 125.484 119.914 -0.155 0.000 2.267 64 V HA 0.190 4.309 4.120 -0.003 0.000 0.254 64 V C -0.382 175.549 176.094 -0.270 0.000 1.144 64 V CA -0.511 61.641 62.300 -0.245 0.000 0.992 64 V CB -1.451 30.188 31.823 -0.306 0.000 1.199 64 V HN 0.688 nan 8.190 nan 0.000 0.493 65 Y N 1.001 121.290 120.300 -0.018 0.000 2.385 65 Y HA 0.142 4.690 4.550 -0.004 0.000 0.346 65 Y C 1.223 177.007 175.900 -0.194 0.000 1.270 65 Y CA -0.456 57.648 58.100 0.007 0.000 1.472 65 Y CB 0.193 38.635 38.460 -0.029 0.000 1.354 65 Y HN 0.500 nan 8.280 nan 0.000 0.611 66 D N 1.251 121.689 120.400 0.063 0.000 2.571 66 D HA -0.078 4.560 4.640 -0.003 0.000 0.231 66 D C 0.291 176.460 176.300 -0.218 0.000 1.133 66 D CA 1.064 55.016 54.000 -0.081 0.000 0.862 66 D CB 0.015 40.854 40.800 0.064 0.000 1.179 66 D HN 0.602 nan 8.370 nan 0.000 0.474 67 N N -0.739 117.785 118.700 -0.293 0.000 2.952 67 N HA -0.154 4.584 4.740 -0.003 0.000 0.245 67 N C -1.149 174.069 175.510 -0.488 0.000 1.029 67 N CA 0.461 53.364 53.050 -0.244 0.000 0.870 67 N CB -0.896 37.617 38.487 0.044 0.000 1.121 67 N HN 0.144 nan 8.380 nan 0.000 0.559 68 V N 0.886 120.317 119.914 -0.805 0.000 2.435 68 V HA 0.627 4.745 4.120 -0.003 0.000 0.290 68 V C -0.266 175.175 176.094 -1.088 0.000 1.030 68 V CA -0.345 61.496 62.300 -0.766 0.000 0.881 68 V CB 0.919 32.262 31.823 -0.799 0.000 0.983 68 V HN 0.091 nan 8.190 nan 0.000 0.445 69 F N 5.062 124.885 119.950 -0.212 0.000 2.507 69 F HA 0.637 5.162 4.527 -0.003 0.000 0.328 69 F C -0.254 175.460 175.800 -0.143 0.000 1.136 69 F CA -0.637 57.273 58.000 -0.150 0.000 0.930 69 F CB 1.586 40.532 39.000 -0.090 0.000 1.166 69 F HN 0.167 nan 8.300 nan 0.000 0.436 70 L N 3.548 124.764 121.223 -0.013 0.000 2.325 70 L HA 0.486 4.824 4.340 -0.003 0.000 0.281 70 L C 0.118 176.988 176.870 -0.000 0.000 1.004 70 L CA -0.728 54.095 54.840 -0.028 0.000 0.823 70 L CB 1.621 43.636 42.059 -0.074 0.000 1.236 70 L HN 0.604 nan 8.230 nan 0.000 0.415 71 E N 1.372 121.571 120.200 -0.002 0.000 2.397 71 E HA 0.081 4.429 4.350 -0.003 0.000 0.254 71 E C -0.753 175.832 176.600 -0.025 0.000 1.231 71 E CA -0.794 55.599 56.400 -0.013 0.000 0.954 71 E CB 0.755 30.438 29.700 -0.028 0.000 1.024 71 E HN 0.443 nan 8.360 nan 0.000 0.481 72 D N 1.703 122.091 120.400 -0.020 0.000 2.506 72 D HA -0.080 4.558 4.640 -0.003 0.000 0.234 72 D C -0.036 176.247 176.300 -0.027 0.000 1.143 72 D CA 0.890 54.883 54.000 -0.011 0.000 0.871 72 D CB 0.204 41.007 40.800 0.004 0.000 1.190 72 D HN 0.384 nan 8.370 nan 0.000 0.459 73 D N -0.714 119.686 120.400 -0.000 0.000 3.076 73 D HA -0.168 4.470 4.640 -0.003 0.000 0.218 73 D C -0.148 176.153 176.300 0.002 0.000 1.156 73 D CA 0.373 54.383 54.000 0.017 0.000 0.921 73 D CB -1.267 39.547 40.800 0.022 0.000 1.113 73 D HN 0.123 nan 8.370 nan 0.000 0.418 74 V N 0.509 120.416 119.914 -0.012 0.000 2.811 74 V HA 0.233 4.351 4.120 -0.003 0.000 0.302 74 V C 0.403 176.535 176.094 0.064 0.000 1.063 74 V CA 0.046 62.350 62.300 0.006 0.000 1.088 74 V CB 0.914 32.733 31.823 -0.006 0.000 0.982 74 V HN 0.128 nan 8.190 nan 0.000 0.485 75 F N 4.132 124.047 119.950 -0.058 0.000 2.427 75 F HA 0.504 5.030 4.527 -0.002 0.000 0.348 75 F C -0.114 175.648 175.800 -0.063 0.000 1.125 75 F CA -0.521 57.446 58.000 -0.054 0.000 0.989 75 F CB 0.875 39.828 39.000 -0.079 0.000 1.165 75 F HN 0.423 nan 8.300 nan 0.000 0.442 76 C N 5.413 124.500 119.300 -0.355 0.000 2.251 76 C HA 0.664 5.122 4.460 -0.003 0.000 0.323 76 C C 0.991 175.817 174.990 -0.273 0.000 1.241 76 C CA -0.850 58.062 59.018 -0.177 0.000 1.601 76 C CB -0.164 27.529 27.740 -0.077 0.000 2.251 76 C HN 1.039 nan 8.230 nan 0.000 0.488 77 G N 3.802 112.586 108.800 -0.028 0.000 2.634 77 G HA2 0.438 4.396 3.960 -0.003 0.000 0.255 77 G HA3 0.438 4.396 3.960 -0.003 0.000 0.255 77 G C -2.749 172.143 174.900 -0.014 0.000 1.205 77 G CA -0.772 44.383 45.100 0.092 0.000 0.884 77 G HN 0.471 nan 8.290 nan 0.000 0.549 78 P HA 0.083 nan 4.420 nan 0.000 0.258 78 P C 0.340 177.626 177.300 -0.024 0.000 1.172 78 P CA 0.734 63.830 63.100 -0.007 0.000 0.762 78 P CB 0.727 32.435 31.700 0.014 0.000 0.764 79 S N -0.550 115.130 115.700 -0.034 0.000 3.561 79 S HA -0.225 4.243 4.470 -0.003 0.000 0.318 79 S C 0.522 175.084 174.600 -0.064 0.000 1.181 79 S CA 1.130 59.308 58.200 -0.036 0.000 0.916 79 S CB -2.003 61.183 63.200 -0.023 0.000 0.966 79 S HN 0.674 nan 8.310 nan 0.000 0.550 80 M N -0.359 119.181 119.600 -0.101 0.000 2.232 80 M HA 0.618 5.096 4.480 -0.003 0.000 0.321 80 M C -0.297 175.867 176.300 -0.227 0.000 1.101 80 M CA -0.063 55.130 55.300 -0.179 0.000 1.181 80 M CB 0.340 32.797 32.600 -0.238 0.000 1.432 80 M HN -0.025 nan 8.290 nan 0.000 0.457 81 V N 3.365 123.114 119.914 -0.275 0.000 2.483 81 V HA 0.521 4.639 4.120 -0.003 0.000 0.297 81 V C -0.849 175.090 176.094 -0.258 0.000 1.027 81 V CA -0.411 61.787 62.300 -0.170 0.000 0.855 81 V CB 0.954 32.747 31.823 -0.051 0.000 0.995 81 V HN 0.790 nan 8.190 nan 0.000 0.424 82 F N 2.547 122.545 119.950 0.080 0.000 2.378 82 F HA 0.769 5.295 4.527 -0.002 0.000 0.325 82 F C 0.893 176.794 175.800 0.170 0.000 1.097 82 F CA -0.291 57.770 58.000 0.102 0.000 1.079 82 F CB 1.956 41.008 39.000 0.088 0.000 1.240 82 F HN 0.577 nan 8.300 nan 0.000 0.519 83 T N -1.852 112.880 114.554 0.296 0.000 2.883 83 T HA 0.438 4.786 4.350 -0.003 0.000 0.296 83 T C -0.335 174.371 174.700 0.011 0.000 1.117 83 T CA -0.777 61.373 62.100 0.084 0.000 1.006 83 T CB 1.921 70.803 68.868 0.023 0.000 1.191 83 T HN 0.583 nan 8.240 nan 0.000 0.508 84 N N -0.932 117.675 118.700 -0.156 0.000 2.113 84 N HA 0.203 4.941 4.740 -0.003 0.000 0.223 84 N C -0.754 174.688 175.510 -0.114 0.000 1.310 84 N CA -0.198 52.710 53.050 -0.237 0.000 0.896 84 N CB 0.565 38.682 38.487 -0.616 0.000 1.097 84 N HN 0.463 nan 8.380 nan 0.000 0.507 85 V N 1.973 121.865 119.914 -0.036 0.000 2.448 85 V HA 0.271 4.389 4.120 -0.003 0.000 0.295 85 V C 0.186 176.354 176.094 0.122 0.000 1.025 85 V CA -0.839 61.526 62.300 0.109 0.000 0.859 85 V CB 1.534 33.418 31.823 0.102 0.000 0.988 85 V HN 0.157 nan 8.190 nan 0.000 0.431 86 Y N 4.684 125.006 120.300 0.036 0.000 2.220 86 Y HA -0.025 4.523 4.550 -0.003 0.000 0.291 86 Y C 1.403 177.312 175.900 0.015 0.000 1.129 86 Y CA 1.655 59.770 58.100 0.025 0.000 1.161 86 Y CB 0.576 39.056 38.460 0.034 0.000 0.997 86 Y HN 0.777 nan 8.280 nan 0.000 0.522 87 N N 0.356 119.122 118.700 0.110 0.000 2.765 87 N HA 0.236 4.974 4.740 -0.003 0.000 0.277 87 N C -3.331 172.194 175.510 0.026 0.000 1.750 87 N CA -1.754 51.308 53.050 0.020 0.000 0.827 87 N CB 0.068 38.625 38.487 0.117 0.000 1.200 87 N HN 0.085 nan 8.380 nan 0.000 0.494 88 P HA 0.243 nan 4.420 nan 0.000 0.271 88 P C -0.418 176.881 177.300 -0.002 0.000 1.216 88 P CA -0.102 63.002 63.100 0.005 0.000 0.776 88 P CB 1.071 32.759 31.700 -0.019 0.000 0.881 89 R N 1.396 121.899 120.500 0.006 0.000 2.574 89 R HA 0.435 4.773 4.340 -0.003 0.000 0.288 89 R C 0.889 177.189 176.300 0.001 0.000 1.004 89 R CA -0.761 55.339 56.100 0.001 0.000 0.895 89 R CB 1.893 32.197 30.300 0.006 0.000 1.191 89 R HN 0.489 nan 8.270 nan 0.000 0.444 90 A N 1.997 124.814 122.820 -0.005 0.000 1.972 90 A HA -0.116 4.202 4.320 -0.003 0.000 0.219 90 A C 1.620 179.204 177.584 -0.001 0.000 1.169 90 A CA 2.069 54.103 52.037 -0.005 0.000 0.635 90 A CB -0.156 18.839 19.000 -0.008 0.000 0.810 90 A HN 0.707 nan 8.150 nan 0.000 0.446 91 A N -1.072 121.747 122.820 -0.001 0.000 2.208 91 A HA 0.401 4.719 4.320 -0.003 0.000 0.209 91 A C 0.694 178.279 177.584 0.002 0.000 1.161 91 A CA 0.291 52.328 52.037 0.000 0.000 0.782 91 A CB -0.267 18.733 19.000 -0.000 0.000 0.816 91 A HN 0.417 nan 8.150 nan 0.000 0.477 92 I N 0.413 120.986 120.570 0.004 0.000 2.411 92 I HA 0.190 4.358 4.170 -0.003 0.000 0.284 92 I C -0.266 175.855 176.117 0.006 0.000 1.012 92 I CA -0.439 60.864 61.300 0.005 0.000 1.119 92 I CB 1.677 39.682 38.000 0.009 0.000 1.261 92 I HN 0.216 nan 8.210 nan 0.000 0.448 93 E N 6.363 126.563 120.200 -0.000 0.000 2.344 93 E HA 0.220 4.569 4.350 -0.003 0.000 0.270 93 E C 0.126 176.717 176.600 -0.015 0.000 1.021 93 E CA -0.096 56.302 56.400 -0.004 0.000 0.887 93 E CB 0.720 30.411 29.700 -0.015 0.000 0.997 93 E HN 0.485 nan 8.360 nan 0.000 0.429 94 R N 3.596 124.093 120.500 -0.004 0.000 2.629 94 R HA 0.117 4.455 4.340 -0.003 0.000 0.408 94 R C 1.088 177.315 176.300 -0.122 0.000 1.057 94 R CA -0.224 55.871 56.100 -0.009 0.000 1.119 94 R CB 0.398 30.736 30.300 0.063 0.000 1.403 94 R HN 0.500 nan 8.270 nan 0.000 0.576 95 K N 0.611 120.844 120.400 -0.279 0.000 2.107 95 K HA -0.195 4.123 4.320 -0.003 0.000 0.211 95 K C 1.773 177.891 176.600 -0.803 0.000 1.049 95 K CA 2.282 58.056 56.287 -0.856 0.000 0.927 95 K CB -0.125 32.106 32.500 -0.447 0.000 0.714 95 K HN 0.145 nan 8.250 nan 0.000 0.452 96 S N 0.394 115.887 115.700 -0.344 0.000 2.561 96 S HA -0.042 4.426 4.470 -0.003 0.000 0.225 96 S C 1.155 175.683 174.600 -0.120 0.000 0.977 96 S CA 0.608 58.685 58.200 -0.205 0.000 0.926 96 S CB 0.067 63.200 63.200 -0.113 0.000 0.769 96 S HN 0.297 nan 8.310 nan 0.000 0.533 97 E N 0.017 120.161 120.200 -0.094 0.000 2.603 97 E HA 0.212 4.560 4.350 -0.003 0.000 0.211 97 E C -0.887 175.798 176.600 0.140 0.000 0.995 97 E CA -0.551 55.862 56.400 0.023 0.000 0.990 97 E CB 0.284 30.008 29.700 0.040 0.000 1.036 97 E HN 0.437 nan 8.360 nan 0.000 0.475 98 Y N 1.741 122.061 120.300 0.033 0.000 2.788 98 Y HA 0.010 4.558 4.550 -0.003 0.000 0.341 98 Y C 0.886 176.817 175.900 0.051 0.000 1.258 98 Y CA 0.051 58.177 58.100 0.044 0.000 1.503 98 Y CB 0.212 38.700 38.460 0.046 0.000 1.325 98 Y HN -0.109 nan 8.280 nan 0.000 0.614 99 R N 2.041 122.669 120.500 0.214 0.000 2.589 99 R HA 0.302 4.640 4.340 -0.003 0.000 0.293 99 R C -0.994 175.385 176.300 0.132 0.000 0.963 99 R CA -1.095 55.088 56.100 0.138 0.000 0.905 99 R CB 1.355 31.713 30.300 0.097 0.000 1.144 99 R HN 0.527 nan 8.270 nan 0.000 0.459 100 D N 1.205 121.691 120.400 0.144 0.000 2.339 100 D HA 0.152 4.790 4.640 -0.003 0.000 0.245 100 D C -0.299 176.090 176.300 0.148 0.000 1.115 100 D CA 0.391 54.504 54.000 0.188 0.000 0.917 100 D CB 1.395 42.339 40.800 0.240 0.000 1.192 100 D HN 0.302 nan 8.370 nan 0.000 0.428 101 T N 1.794 116.432 114.554 0.140 0.000 2.815 101 T HA 0.510 4.858 4.350 -0.003 0.000 0.289 101 T C 0.209 174.993 174.700 0.140 0.000 1.000 101 T CA -0.483 61.690 62.100 0.121 0.000 0.958 101 T CB 0.464 69.400 68.868 0.112 0.000 0.944 101 T HN 0.138 nan 8.240 nan 0.000 0.442 102 I N 3.246 123.901 120.570 0.141 0.000 2.378 102 I HA 0.485 4.653 4.170 -0.003 0.000 0.291 102 I C -0.554 175.618 176.117 0.092 0.000 0.992 102 I CA -1.056 60.324 61.300 0.135 0.000 1.154 102 I CB 1.850 39.908 38.000 0.097 0.000 1.315 102 I HN 0.260 nan 8.210 nan 0.000 0.448 103 V N 6.625 126.583 119.914 0.074 0.000 2.378 103 V HA 0.473 4.591 4.120 -0.003 0.000 0.288 103 V C 0.248 176.348 176.094 0.010 0.000 1.016 103 V CA -0.859 61.475 62.300 0.056 0.000 0.840 103 V CB 1.386 33.263 31.823 0.090 0.000 0.994 103 V HN 0.622 nan 8.190 nan 0.000 0.431 104 R N 2.216 122.703 120.500 -0.021 0.000 2.546 104 R HA 0.338 4.676 4.340 -0.003 0.000 0.266 104 R C 0.249 176.465 176.300 -0.139 0.000 1.086 104 R CA -0.720 55.344 56.100 -0.060 0.000 1.160 104 R CB 0.569 30.837 30.300 -0.053 0.000 1.138 104 R HN 0.831 nan 8.270 nan 0.000 0.567 105 Q N 0.125 119.825 119.800 -0.167 0.000 2.283 105 Q HA 0.051 4.389 4.340 -0.003 0.000 0.301 105 Q C 0.593 176.236 176.000 -0.596 0.000 1.063 105 Q CA 1.515 57.164 55.803 -0.258 0.000 0.952 105 Q CB 0.126 28.760 28.738 -0.173 0.000 1.166 105 Q HN 0.820 nan 8.270 nan 0.000 0.381 106 G N 2.131 110.618 108.800 -0.523 0.000 2.205 106 G HA2 -0.344 3.614 3.960 -0.003 0.000 0.261 106 G HA3 -0.344 3.614 3.960 -0.003 0.000 0.261 106 G C 0.252 174.908 174.900 -0.407 0.000 0.980 106 G CA 0.101 44.759 45.100 -0.736 0.000 0.632 106 G HN 1.095 nan 8.290 nan 0.000 0.533 107 A N -0.026 122.619 122.820 -0.293 0.000 2.483 107 A HA 0.573 4.891 4.320 -0.003 0.000 0.238 107 A C 0.646 178.184 177.584 -0.078 0.000 1.070 107 A CA 1.532 53.489 52.037 -0.134 0.000 0.770 107 A CB 0.310 19.256 19.000 -0.090 0.000 1.008 107 A HN 0.830 nan 8.150 nan 0.000 0.497 108 T N 2.822 117.287 114.554 -0.147 0.000 2.770 108 T HA 0.513 4.861 4.350 -0.003 0.000 0.283 108 T C -0.394 174.102 174.700 -0.339 0.000 0.988 108 T CA -0.123 61.808 62.100 -0.282 0.000 0.957 108 T CB 0.431 68.868 68.868 -0.719 0.000 0.930 108 T HN 0.434 nan 8.240 nan 0.000 0.443 109 L N 3.380 124.515 121.223 -0.146 0.000 2.277 109 L HA 0.515 4.853 4.340 -0.003 0.000 0.284 109 L C 1.228 178.024 176.870 -0.122 0.000 1.028 109 L CA -0.945 53.807 54.840 -0.147 0.000 0.835 109 L CB 0.808 42.794 42.059 -0.122 0.000 1.215 109 L HN 0.715 nan 8.230 nan 0.000 0.425 110 G N 2.089 110.787 108.800 -0.169 0.000 2.664 110 G HA2 0.366 4.324 3.960 -0.003 0.000 0.242 110 G HA3 0.366 4.324 3.960 -0.003 0.000 0.242 110 G C 0.379 175.263 174.900 -0.026 0.000 1.225 110 G CA -0.245 44.809 45.100 -0.078 0.000 0.849 110 G HN 0.784 nan 8.290 nan 0.000 0.581 111 A N 0.931 123.763 122.820 0.020 0.000 2.580 111 A HA 0.259 4.577 4.320 -0.003 0.000 0.244 111 A C 1.364 178.938 177.584 -0.015 0.000 1.045 111 A CA 0.873 52.918 52.037 0.013 0.000 0.761 111 A CB -0.296 18.723 19.000 0.033 0.000 0.962 111 A HN 1.460 nan 8.150 nan 0.000 0.512 112 N N -0.977 117.701 118.700 -0.037 0.000 2.800 112 N HA -0.194 4.544 4.740 -0.003 0.000 0.250 112 N C 0.228 175.705 175.510 -0.055 0.000 1.078 112 N CA 1.179 54.204 53.050 -0.043 0.000 0.804 112 N CB -2.225 36.248 38.487 -0.023 0.000 1.135 112 N HN 1.315 nan 8.380 nan 0.000 0.565 113 C N -1.598 117.656 119.300 -0.076 0.000 2.563 113 C HA 0.786 5.244 4.460 -0.003 0.000 0.358 113 C C 0.850 175.767 174.990 -0.122 0.000 1.336 113 C CA -0.300 58.666 59.018 -0.087 0.000 2.454 113 C CB 0.873 28.559 27.740 -0.090 0.000 2.448 113 C HN 0.448 nan 8.230 nan 0.000 0.670 114 T N 1.167 115.659 114.554 -0.103 0.000 2.916 114 T HA 0.574 4.922 4.350 -0.003 0.000 0.298 114 T C -0.949 173.700 174.700 -0.085 0.000 1.031 114 T CA -0.362 61.675 62.100 -0.105 0.000 0.993 114 T CB 1.589 70.420 68.868 -0.061 0.000 1.045 114 T HN 0.740 nan 8.240 nan 0.000 0.454 115 V N 3.081 122.947 119.914 -0.081 0.000 2.378 115 V HA 0.346 4.464 4.120 -0.003 0.000 0.288 115 V C 0.127 176.257 176.094 0.060 0.000 1.016 115 V CA -0.873 61.427 62.300 0.001 0.000 0.840 115 V CB 1.588 33.433 31.823 0.036 0.000 0.994 115 V HN 0.780 nan 8.190 nan 0.000 0.431 116 V N 4.635 124.584 119.914 0.059 0.000 2.521 116 V HA 0.052 4.170 4.120 -0.003 0.000 0.286 116 V C 0.962 177.145 176.094 0.148 0.000 1.034 116 V CA -0.468 61.881 62.300 0.082 0.000 1.045 116 V CB 0.656 32.514 31.823 0.057 0.000 0.974 116 V HN 1.150 nan 8.190 nan 0.000 0.480 117 C N 3.743 123.141 119.300 0.163 0.000 2.665 117 C HA 0.572 5.030 4.460 -0.003 0.000 0.416 117 C C 1.632 176.728 174.990 0.175 0.000 1.305 117 C CA 0.156 59.273 59.018 0.165 0.000 1.903 117 C CB -0.702 27.116 27.740 0.131 0.000 2.704 117 C HN 1.678 nan 8.230 nan 0.000 0.629 118 G N 1.376 110.253 108.800 0.127 0.000 2.232 118 G HA2 0.168 4.126 3.960 -0.003 0.000 0.226 118 G HA3 0.168 4.126 3.960 -0.003 0.000 0.226 118 G C 0.303 175.254 174.900 0.086 0.000 0.996 118 G CA 0.219 45.372 45.100 0.089 0.000 0.626 118 G HN 2.072 nan 8.290 nan 0.000 0.509 119 A N 0.363 123.246 122.820 0.105 0.000 2.371 119 A HA 0.694 5.012 4.320 -0.003 0.000 0.257 119 A C 0.494 178.133 177.584 0.091 0.000 1.089 119 A CA 1.159 53.251 52.037 0.091 0.000 0.794 119 A CB 0.509 19.565 19.000 0.094 0.000 1.029 119 A HN 0.701 nan 8.150 nan 0.000 0.488 120 T N 2.336 116.935 114.554 0.075 0.000 2.824 120 T HA 0.528 4.876 4.350 -0.003 0.000 0.280 120 T C -0.212 174.527 174.700 0.065 0.000 0.995 120 T CA 0.053 62.195 62.100 0.070 0.000 1.009 120 T CB 0.524 69.425 68.868 0.056 0.000 0.955 120 T HN 0.419 nan 8.240 nan 0.000 0.452 121 I N 2.740 123.347 120.570 0.062 0.000 2.355 121 I HA 0.425 4.593 4.170 -0.003 0.000 0.288 121 I C 1.131 177.261 176.117 0.022 0.000 0.999 121 I CA -0.726 60.602 61.300 0.047 0.000 1.163 121 I CB 1.359 39.392 38.000 0.054 0.000 1.316 121 I HN 0.682 nan 8.210 nan 0.000 0.454 122 G N 5.428 114.240 108.800 0.021 0.000 2.616 122 G HA2 0.318 4.276 3.960 -0.003 0.000 0.268 122 G HA3 0.318 4.276 3.960 -0.003 0.000 0.268 122 G C -0.036 174.810 174.900 -0.090 0.000 1.213 122 G CA -0.690 44.406 45.100 -0.007 0.000 0.926 122 G HN 0.580 nan 8.290 nan 0.000 0.523 123 R N -0.600 119.812 120.500 -0.146 0.000 2.502 123 R HA 0.048 4.386 4.340 -0.003 0.000 0.292 123 R C -0.403 175.667 176.300 -0.384 0.000 0.998 123 R CA 0.334 56.270 56.100 -0.273 0.000 1.056 123 R CB -0.167 30.038 30.300 -0.159 0.000 0.939 123 R HN 0.622 nan 8.270 nan 0.000 0.411 124 Y N -1.418 118.727 120.300 -0.257 0.000 4.324 124 Y HA -0.340 4.208 4.550 -0.004 0.000 0.224 124 Y C 0.738 176.588 175.900 -0.085 0.000 1.113 124 Y CA 0.498 58.489 58.100 -0.183 0.000 1.887 124 Y CB -2.191 36.121 38.460 -0.245 0.000 1.602 124 Y HN 0.800 nan 8.280 nan 0.000 0.654 125 A N -0.088 122.736 122.820 0.006 0.000 2.429 125 A HA 0.469 4.787 4.320 -0.003 0.000 0.242 125 A C -0.388 177.293 177.584 0.161 0.000 1.088 125 A CA 0.401 52.503 52.037 0.109 0.000 0.784 125 A CB 0.274 19.308 19.000 0.057 0.000 1.038 125 A HN 0.477 nan 8.150 nan 0.000 0.501 126 F N 1.185 121.168 119.950 0.055 0.000 2.612 126 F HA 0.473 4.999 4.527 -0.001 0.000 0.332 126 F C -0.691 175.117 175.800 0.013 0.000 1.167 126 F CA -0.568 57.455 58.000 0.038 0.000 0.970 126 F CB 1.772 40.799 39.000 0.044 0.000 1.234 126 F HN 0.310 nan 8.300 nan 0.000 0.453 127 V N 5.896 125.793 119.914 -0.028 0.000 2.364 127 V HA 0.440 4.558 4.120 -0.003 0.000 0.272 127 V C 0.846 176.987 176.094 0.079 0.000 1.036 127 V CA -0.535 61.785 62.300 0.034 0.000 0.880 127 V CB 0.891 32.685 31.823 -0.048 0.000 0.991 127 V HN 0.888 nan 8.190 nan 0.000 0.460 128 G N 3.760 112.676 108.800 0.193 0.000 2.630 128 G HA2 0.395 4.353 3.960 -0.003 0.000 0.236 128 G HA3 0.395 4.353 3.960 -0.003 0.000 0.236 128 G C 0.493 175.447 174.900 0.091 0.000 1.248 128 G CA 0.127 45.348 45.100 0.202 0.000 0.844 128 G HN 1.183 nan 8.290 nan 0.000 0.588 129 A N 0.064 122.942 122.820 0.097 0.000 2.567 129 A HA 0.496 4.814 4.320 -0.003 0.000 0.240 129 A C 1.772 179.368 177.584 0.020 0.000 1.053 129 A CA 1.315 53.378 52.037 0.044 0.000 0.755 129 A CB -0.445 18.584 19.000 0.049 0.000 0.978 129 A HN 2.666 nan 8.150 nan 0.000 0.507 130 G N 0.802 109.601 108.800 -0.002 0.000 2.184 130 G HA2 0.102 4.060 3.960 -0.003 0.000 0.264 130 G HA3 0.102 4.060 3.960 -0.003 0.000 0.264 130 G C 0.675 175.568 174.900 -0.013 0.000 0.975 130 G CA 0.714 45.807 45.100 -0.010 0.000 0.642 130 G HN 2.248 nan 8.290 nan 0.000 0.536 131 A N -0.624 122.190 122.820 -0.009 0.000 2.406 131 A HA 0.637 4.955 4.320 -0.003 0.000 0.243 131 A C 0.429 178.000 177.584 -0.023 0.000 1.082 131 A CA 0.560 52.591 52.037 -0.010 0.000 0.786 131 A CB 0.993 19.994 19.000 0.001 0.000 1.029 131 A HN 1.141 nan 8.150 nan 0.000 0.495 132 V N 2.934 122.838 119.914 -0.018 0.000 2.313 132 V HA 0.230 4.348 4.120 -0.003 0.000 0.278 132 V C -0.180 175.908 176.094 -0.010 0.000 1.017 132 V CA -0.445 61.842 62.300 -0.021 0.000 0.823 132 V CB 1.112 32.922 31.823 -0.022 0.000 1.010 132 V HN 0.601 nan 8.190 nan 0.000 0.443 133 V N 6.077 125.987 119.914 -0.007 0.000 2.455 133 V HA 0.276 4.394 4.120 -0.003 0.000 0.273 133 V C 0.817 176.929 176.094 0.030 0.000 1.045 133 V CA -0.137 62.170 62.300 0.012 0.000 0.976 133 V CB 1.280 33.111 31.823 0.014 0.000 0.993 133 V HN 1.059 nan 8.190 nan 0.000 0.475 134 N N 4.105 122.829 118.700 0.039 0.000 2.305 134 N HA 0.160 4.898 4.740 -0.003 0.000 0.248 134 N C -0.363 175.194 175.510 0.079 0.000 1.290 134 N CA -0.564 52.526 53.050 0.068 0.000 0.873 134 N CB 0.722 39.242 38.487 0.055 0.000 1.261 134 N HN 0.791 nan 8.380 nan 0.000 0.504 135 K N -1.144 119.292 120.400 0.061 0.000 2.548 135 K HA 0.406 4.724 4.320 -0.003 0.000 0.282 135 K C -1.607 175.024 176.600 0.053 0.000 1.006 135 K CA -0.732 55.590 56.287 0.058 0.000 0.892 135 K CB 0.851 33.378 32.500 0.046 0.000 1.499 135 K HN -0.334 nan 8.250 nan 0.000 0.433 136 D N 0.973 121.405 120.400 0.053 0.000 2.472 136 D HA 0.126 4.764 4.640 -0.003 0.000 0.237 136 D C -0.510 175.821 176.300 0.051 0.000 1.141 136 D CA 0.001 54.034 54.000 0.055 0.000 0.875 136 D CB 1.072 41.905 40.800 0.056 0.000 1.192 136 D HN 0.285 nan 8.370 nan 0.000 0.450 137 V N 4.428 124.375 119.914 0.054 0.000 2.357 137 V HA 0.258 4.376 4.120 -0.003 0.000 0.284 137 V C -2.042 174.101 176.094 0.081 0.000 1.018 137 V CA -1.643 60.688 62.300 0.052 0.000 0.841 137 V CB 1.590 33.439 31.823 0.043 0.000 0.991 137 V HN 0.402 nan 8.190 nan 0.000 0.437 138 P HA 0.110 nan 4.420 nan 0.000 0.270 138 P C -0.505 176.932 177.300 0.230 0.000 1.223 138 P CA -0.335 62.885 63.100 0.201 0.000 0.785 138 P CB 0.410 32.299 31.700 0.315 0.000 0.923 139 D N 1.445 121.977 120.400 0.220 0.000 2.525 139 D HA -0.025 4.613 4.640 -0.003 0.000 0.235 139 D C 0.633 177.150 176.300 0.362 0.000 1.137 139 D CA 0.662 54.723 54.000 0.102 0.000 0.868 139 D CB -0.418 40.449 40.800 0.112 0.000 1.180 139 D HN 0.400 nan 8.370 nan 0.000 0.465 140 F N -1.652 118.523 119.950 0.375 0.000 2.748 140 F HA -0.304 4.220 4.527 -0.004 0.000 0.370 140 F C 0.986 177.071 175.800 0.475 0.000 0.620 140 F CA 0.540 58.791 58.000 0.417 0.000 1.233 140 F CB -1.760 37.448 39.000 0.348 0.000 1.708 140 F HN 0.411 nan 8.300 nan 0.000 0.298 141 A N 1.039 124.126 122.820 0.445 0.000 2.440 141 A HA 0.531 4.849 4.320 -0.003 0.000 0.251 141 A C -0.252 177.376 177.584 0.074 0.000 1.089 141 A CA -0.216 51.869 52.037 0.079 0.000 0.779 141 A CB 0.567 19.509 19.000 -0.096 0.000 1.022 141 A HN 0.400 nan 8.150 nan 0.000 0.492 142 L N 4.690 125.893 121.223 -0.032 0.000 2.257 142 L HA 0.592 4.930 4.340 -0.003 0.000 0.290 142 L C -0.187 176.662 176.870 -0.036 0.000 1.044 142 L CA -0.132 54.722 54.840 0.024 0.000 0.810 142 L CB 1.139 43.181 42.059 -0.029 0.000 1.193 142 L HN 0.689 nan 8.230 nan 0.000 0.425 143 V N 4.583 124.515 119.914 0.031 0.000 2.680 143 V HA 0.953 5.071 4.120 -0.003 0.000 0.309 143 V C -0.536 175.576 176.094 0.028 0.000 1.052 143 V CA -0.351 61.948 62.300 -0.002 0.000 0.908 143 V CB 1.529 33.348 31.823 -0.007 0.000 1.001 143 V HN 0.816 nan 8.190 nan 0.000 0.431 144 V N 0.315 120.232 119.914 0.005 0.000 3.159 144 V HA 1.126 5.244 4.120 -0.003 0.000 0.308 144 V C 0.206 176.300 176.094 -0.001 0.000 1.190 144 V CA -0.061 62.247 62.300 0.013 0.000 1.037 144 V CB 1.087 32.915 31.823 0.010 0.000 1.060 144 V HN 2.786 nan 8.190 nan 0.000 0.437 145 G N 0.354 109.154 108.800 0.001 0.000 2.612 145 G HA2 0.244 4.202 3.960 -0.003 0.000 0.686 145 G HA3 0.244 4.202 3.960 -0.003 0.000 0.686 145 G C -1.159 173.737 174.900 -0.007 0.000 1.274 145 G CA -0.296 44.801 45.100 -0.005 0.000 0.849 145 G HN 1.820 nan 8.290 nan 0.000 0.595 146 V N 3.336 123.244 119.914 -0.009 0.000 2.304 146 V HA 0.556 4.674 4.120 -0.003 0.000 0.278 146 V C -0.960 175.128 176.094 -0.010 0.000 1.018 146 V CA -0.614 61.680 62.300 -0.011 0.000 0.814 146 V CB 0.935 32.751 31.823 -0.013 0.000 1.021 146 V HN 0.890 nan 8.190 nan 0.000 0.440 147 P HA 0.558 nan 4.420 nan 0.000 0.278 147 P C -0.368 176.929 177.300 -0.005 0.000 1.266 147 P CA -0.429 62.668 63.100 -0.006 0.000 0.807 147 P CB 1.264 32.964 31.700 -0.000 0.000 1.094 148 A N 2.103 124.921 122.820 -0.003 0.000 2.440 148 A HA 0.404 4.722 4.320 -0.003 0.000 0.251 148 A C 0.338 177.915 177.584 -0.010 0.000 1.089 148 A CA -0.228 51.806 52.037 -0.005 0.000 0.779 148 A CB -0.088 18.911 19.000 -0.001 0.000 1.022 148 A HN 0.423 nan 8.150 nan 0.000 0.492 149 R N 1.445 121.933 120.500 -0.020 0.000 2.750 149 R HA 0.345 4.683 4.340 -0.003 0.000 0.281 149 R C -0.635 175.630 176.300 -0.059 0.000 0.972 149 R CA -0.699 55.381 56.100 -0.034 0.000 0.912 149 R CB 1.379 31.661 30.300 -0.031 0.000 1.187 149 R HN 0.921 nan 8.270 nan 0.000 0.464 150 Q N 2.262 122.007 119.800 -0.092 0.000 2.296 150 Q HA 0.199 4.537 4.340 -0.003 0.000 0.262 150 Q C 0.722 176.621 176.000 -0.167 0.000 0.981 150 Q CA 0.043 55.749 55.803 -0.162 0.000 0.905 150 Q CB 0.564 29.151 28.738 -0.252 0.000 1.186 150 Q HN 0.744 nan 8.270 nan 0.000 0.399 151 I N 0.393 120.862 120.570 -0.168 0.000 4.227 151 I HA 0.577 4.745 4.170 -0.003 0.000 0.334 151 I C 0.525 176.539 176.117 -0.172 0.000 1.341 151 I CA -0.129 61.090 61.300 -0.136 0.000 1.123 151 I CB 0.914 38.864 38.000 -0.084 0.000 1.097 151 I HN 0.583 nan 8.210 nan 0.000 0.399 152 G N 0.260 108.887 108.800 -0.289 0.000 2.348 152 G HA2 0.379 4.337 3.960 -0.003 0.000 0.296 152 G HA3 0.379 4.337 3.960 -0.003 0.000 0.296 152 G C -2.565 172.057 174.900 -0.464 0.000 1.258 152 G CA -0.805 44.126 45.100 -0.281 0.000 0.868 152 G HN 0.180 nan 8.290 nan 0.000 0.488 153 W N -0.771 120.527 121.300 -0.002 0.000 2.915 153 W HA 0.786 5.444 4.660 -0.003 0.000 0.337 153 W C -0.454 176.049 176.519 -0.028 0.000 1.102 153 W CA -0.829 56.526 57.345 0.016 0.000 1.224 153 W CB 2.456 31.903 29.460 -0.022 0.000 1.416 153 W HN 0.372 nan 8.180 nan 0.000 0.503 154 M N 2.513 122.283 119.600 0.284 0.000 2.311 154 M HA 0.358 4.836 4.480 -0.003 0.000 0.325 154 M C 0.292 176.685 176.300 0.155 0.000 1.061 154 M CA -1.408 53.983 55.300 0.153 0.000 0.957 154 M CB 1.554 34.267 32.600 0.188 0.000 1.646 154 M HN 0.456 nan 8.290 nan 0.000 0.434 155 S N 3.843 119.527 115.700 -0.027 0.000 2.608 155 S HA 0.354 4.822 4.470 -0.003 0.000 0.261 155 S C 1.099 175.821 174.600 0.203 0.000 1.314 155 S CA -0.359 57.782 58.200 -0.099 0.000 0.992 155 S CB 0.831 63.984 63.200 -0.079 0.000 0.935 155 S HN 0.755 nan 8.310 nan 0.000 0.564 156 R N -0.078 120.565 120.500 0.238 0.000 2.103 156 R HA -0.190 4.148 4.340 -0.003 0.000 0.242 156 R C 2.167 178.550 176.300 0.138 0.000 1.142 156 R CA 2.117 58.230 56.100 0.021 0.000 0.960 156 R CB -0.867 29.283 30.300 -0.251 0.000 0.858 156 R HN 0.879 nan 8.270 nan 0.000 0.439 157 H N -0.709 118.394 119.070 0.054 0.000 2.491 157 H HA -0.009 4.544 4.556 -0.005 0.000 0.290 157 H C 0.865 176.196 175.328 0.006 0.000 1.050 157 H CA 1.494 57.539 56.048 -0.004 0.000 1.309 157 H CB 0.130 29.846 29.762 -0.077 0.000 1.392 157 H HN 0.461 nan 8.280 nan 0.000 0.554 158 G N -0.064 108.795 108.800 0.098 0.000 2.151 158 G HA2 -0.184 3.774 3.960 -0.003 0.000 0.156 158 G HA3 -0.184 3.774 3.960 -0.003 0.000 0.156 158 G C -0.462 174.423 174.900 -0.024 0.000 1.017 158 G CA 0.019 45.146 45.100 0.045 0.000 0.686 158 G HN 0.498 nan 8.290 nan 0.000 0.503 159 E N -0.118 120.098 120.200 0.027 0.000 2.288 159 E HA 0.449 4.797 4.350 -0.003 0.000 0.268 159 E C -0.009 176.573 176.600 -0.030 0.000 0.885 159 E CA -0.855 55.541 56.400 -0.007 0.000 0.767 159 E CB 1.487 31.226 29.700 0.065 0.000 1.220 159 E HN 0.300 nan 8.360 nan 0.000 0.427 160 Q N 1.451 121.223 119.800 -0.048 0.000 2.364 160 Q HA 0.145 4.483 4.340 -0.003 0.000 0.267 160 Q C -0.531 175.458 176.000 -0.019 0.000 0.999 160 Q CA 0.273 56.058 55.803 -0.029 0.000 0.886 160 Q CB 0.640 29.358 28.738 -0.032 0.000 1.243 160 Q HN 0.307 nan 8.270 nan 0.000 0.415 161 L N 1.886 123.102 121.223 -0.011 0.000 2.334 161 L HA 0.156 4.494 4.340 -0.003 0.000 0.277 161 L C 0.287 177.174 176.870 0.027 0.000 1.075 161 L CA -0.527 54.287 54.840 -0.043 0.000 0.804 161 L CB 0.873 42.837 42.059 -0.158 0.000 1.174 161 L HN 0.557 nan 8.230 nan 0.000 0.438 162 D N 4.183 124.587 120.400 0.006 0.000 2.608 162 D HA 0.337 4.975 4.640 -0.003 0.000 0.224 162 D C -0.868 175.451 176.300 0.032 0.000 1.123 162 D CA 0.221 54.237 54.000 0.026 0.000 1.030 162 D CB -0.241 40.566 40.800 0.011 0.000 1.093 162 D HN 0.241 nan 8.370 nan 0.000 0.497 163 L N 3.064 124.339 121.223 0.087 0.000 2.408 163 L HA 0.505 4.843 4.340 -0.003 0.000 0.268 163 L C -1.987 175.014 176.870 0.219 0.000 0.986 163 L CA -1.897 52.991 54.840 0.079 0.000 0.820 163 L CB 2.504 44.511 42.059 -0.086 0.000 1.303 163 L HN 0.118 nan 8.230 nan 0.000 0.411 164 P HA 0.149 nan 4.420 nan 0.000 0.273 164 P C 0.602 178.150 177.300 0.412 0.000 1.250 164 P CA -0.422 62.804 63.100 0.211 0.000 0.793 164 P CB 1.208 32.984 31.700 0.127 0.000 1.011 165 L N -1.038 120.363 121.223 0.295 0.000 2.156 165 L HA 0.005 4.343 4.340 -0.003 0.000 0.208 165 L C 1.586 178.665 176.870 0.348 0.000 1.095 165 L CA 1.302 56.327 54.840 0.309 0.000 0.770 165 L CB -0.360 41.731 42.059 0.053 0.000 0.914 165 L HN 0.385 nan 8.230 nan 0.000 0.439 166 R N -1.506 119.126 120.500 0.220 0.000 2.854 166 R HA 0.580 4.918 4.340 -0.003 0.000 0.271 166 R C 0.131 176.504 176.300 0.121 0.000 0.996 166 R CA 0.218 56.417 56.100 0.164 0.000 0.961 166 R CB 1.830 32.194 30.300 0.106 0.000 1.182 166 R HN 0.107 nan 8.270 nan 0.000 0.479 167 G N 1.211 110.067 108.800 0.092 0.000 2.512 167 G HA2 -0.254 3.704 3.960 -0.003 0.000 0.240 167 G HA3 -0.254 3.704 3.960 -0.003 0.000 0.240 167 G C -1.177 173.743 174.900 0.034 0.000 1.246 167 G CA -0.566 44.568 45.100 0.056 0.000 0.919 167 G HN 0.528 nan 8.290 nan 0.000 0.577 168 N N 1.219 119.929 118.700 0.017 0.000 2.321 168 N HA 0.840 5.578 4.740 -0.003 0.000 0.299 168 N C 0.235 175.738 175.510 -0.013 0.000 1.048 168 N CA 0.554 53.600 53.050 -0.005 0.000 0.836 168 N CB 1.669 40.154 38.487 -0.003 0.000 1.269 168 N HN 1.666 nan 8.380 nan 0.000 0.486 169 A N 1.053 123.851 122.820 -0.037 0.000 2.511 169 A HA 0.698 5.016 4.320 -0.003 0.000 0.293 169 A C -1.538 176.010 177.584 -0.059 0.000 1.098 169 A CA -0.649 51.365 52.037 -0.038 0.000 0.643 169 A CB 1.363 20.343 19.000 -0.032 0.000 1.302 169 A HN 0.546 nan 8.150 nan 0.000 0.446 170 E N -1.133 119.038 120.200 -0.048 0.000 2.367 170 E HA 0.724 5.072 4.350 -0.003 0.000 0.273 170 E C -0.653 175.926 176.600 -0.036 0.000 0.903 170 E CA -0.568 55.802 56.400 -0.050 0.000 0.764 170 E CB 2.514 32.190 29.700 -0.040 0.000 1.252 170 E HN 1.376 nan 8.360 nan 0.000 0.446 171 A N 0.645 123.453 122.820 -0.019 0.000 2.610 171 A HA 0.743 5.061 4.320 -0.003 0.000 0.291 171 A C -1.025 176.590 177.584 0.052 0.000 1.086 171 A CA -0.751 51.285 52.037 -0.002 0.000 0.677 171 A CB 1.674 20.655 19.000 -0.032 0.000 1.278 171 A HN 0.520 nan 8.150 nan 0.000 0.414 172 T N -2.174 112.407 114.554 0.045 0.000 2.885 172 T HA 0.515 4.863 4.350 -0.003 0.000 0.285 172 T C 0.187 174.933 174.700 0.078 0.000 1.019 172 T CA -0.434 61.716 62.100 0.085 0.000 1.010 172 T CB 0.960 69.848 68.868 0.033 0.000 1.022 172 T HN 1.664 nan 8.240 nan 0.000 0.466 173 C N 5.509 124.896 119.300 0.145 0.000 2.590 173 C HA 0.252 4.710 4.460 -0.003 0.000 0.411 173 C C -0.442 174.579 174.990 0.052 0.000 1.420 173 C CA -1.274 57.800 59.018 0.094 0.000 1.643 173 C CB -0.243 27.601 27.740 0.173 0.000 2.528 173 C HN 0.774 nan 8.230 nan 0.000 0.606 174 P HA -0.111 nan 4.420 nan 0.000 0.223 174 P C 0.866 178.173 177.300 0.012 0.000 1.151 174 P CA 1.661 64.772 63.100 0.019 0.000 0.787 174 P CB -0.025 31.686 31.700 0.018 0.000 0.788 175 H N -0.107 118.917 119.070 -0.078 0.000 2.406 175 H HA 0.018 4.571 4.556 -0.005 0.000 0.304 175 H C 1.805 177.024 175.328 -0.181 0.000 1.042 175 H CA 2.009 57.958 56.048 -0.165 0.000 1.360 175 H CB 0.232 29.802 29.762 -0.319 0.000 1.448 175 H HN 0.034 nan 8.280 nan 0.000 0.553 176 T N -3.765 110.813 114.554 0.039 0.000 3.014 176 T HA 0.254 4.602 4.350 -0.003 0.000 0.250 176 T C 1.715 176.418 174.700 0.005 0.000 1.060 176 T CA 0.598 62.708 62.100 0.017 0.000 1.040 176 T CB 0.402 69.291 68.868 0.035 0.000 0.971 176 T HN 0.541 nan 8.240 nan 0.000 0.497 177 G N 2.236 111.045 108.800 0.014 0.000 2.205 177 G HA2 -0.292 3.666 3.960 -0.003 0.000 0.261 177 G HA3 -0.292 3.666 3.960 -0.003 0.000 0.261 177 G C -0.068 174.837 174.900 0.009 0.000 0.980 177 G CA 0.320 45.423 45.100 0.005 0.000 0.632 177 G HN 1.070 nan 8.290 nan 0.000 0.533 178 E N 0.332 120.543 120.200 0.019 0.000 2.383 178 E HA 0.487 4.835 4.350 -0.003 0.000 0.264 178 E C 0.320 176.874 176.600 -0.077 0.000 1.050 178 E CA -0.552 55.816 56.400 -0.052 0.000 0.896 178 E CB 0.924 30.567 29.700 -0.095 0.000 0.982 178 E HN 0.464 nan 8.360 nan 0.000 0.424 179 R N 2.255 122.637 120.500 -0.196 0.000 2.428 179 R HA 0.291 4.629 4.340 -0.003 0.000 0.294 179 R C -1.374 174.668 176.300 -0.430 0.000 1.000 179 R CA -0.382 55.623 56.100 -0.159 0.000 0.960 179 R CB 0.728 30.954 30.300 -0.123 0.000 1.076 179 R HN 0.589 nan 8.270 nan 0.000 0.475 180 Y N 3.126 123.310 120.300 -0.195 0.000 2.485 180 Y HA 0.478 5.027 4.550 -0.002 0.000 0.345 180 Y C -0.107 175.655 175.900 -0.231 0.000 0.998 180 Y CA -0.782 57.153 58.100 -0.276 0.000 1.059 180 Y CB 1.868 40.101 38.460 -0.379 0.000 1.234 180 Y HN 0.375 nan 8.280 nan 0.000 0.461 181 I N 3.655 124.159 120.570 -0.111 0.000 2.406 181 I HA 0.307 4.475 4.170 -0.003 0.000 0.290 181 I C -1.264 174.760 176.117 -0.155 0.000 0.999 181 I CA -0.825 60.408 61.300 -0.112 0.000 1.124 181 I CB 1.773 39.717 38.000 -0.094 0.000 1.289 181 I HN 0.333 nan 8.210 nan 0.000 0.441 182 L N 6.284 127.405 121.223 -0.170 0.000 2.272 182 L HA 0.559 4.897 4.340 -0.003 0.000 0.289 182 L C -0.513 176.298 176.870 -0.098 0.000 1.032 182 L CA 0.467 55.185 54.840 -0.203 0.000 0.810 182 L CB 1.372 43.278 42.059 -0.256 0.000 1.205 182 L HN 0.536 nan 8.230 nan 0.000 0.422 183 T N 3.369 117.883 114.554 -0.067 0.000 2.881 183 T HA 0.284 4.632 4.350 -0.003 0.000 0.291 183 T C -0.894 173.811 174.700 0.009 0.000 0.990 183 T CA -0.354 61.733 62.100 -0.021 0.000 0.976 183 T CB 1.006 69.865 68.868 -0.015 0.000 0.970 183 T HN 0.631 nan 8.240 nan 0.000 0.438 184 D N 2.472 122.887 120.400 0.024 0.000 2.686 184 D HA -0.173 4.465 4.640 -0.003 0.000 0.235 184 D C 1.280 177.628 176.300 0.080 0.000 1.160 184 D CA 2.059 56.088 54.000 0.048 0.000 0.645 184 D CB -1.239 39.586 40.800 0.043 0.000 1.039 184 D HN 1.239 nan 8.370 nan 0.000 0.423 185 G N -2.117 106.740 108.800 0.096 0.000 2.155 185 G HA2 -0.267 3.691 3.960 -0.003 0.000 0.257 185 G HA3 -0.267 3.691 3.960 -0.003 0.000 0.257 185 G C 0.295 175.337 174.900 0.237 0.000 0.983 185 G CA 0.328 45.548 45.100 0.200 0.000 0.676 185 G HN 0.692 nan 8.290 nan 0.000 0.528 186 V N 0.137 120.104 119.914 0.088 0.000 2.448 186 V HA 0.586 4.704 4.120 -0.003 0.000 0.295 186 V C 0.567 176.594 176.094 -0.112 0.000 1.025 186 V CA -0.698 61.646 62.300 0.073 0.000 0.859 186 V CB 1.633 33.513 31.823 0.094 0.000 0.988 186 V HN 0.527 nan 8.190 nan 0.000 0.431 187 C N 7.507 126.676 119.300 -0.218 0.000 2.319 187 C HA 0.866 5.324 4.460 -0.003 0.000 0.335 187 C C 0.263 175.269 174.990 0.026 0.000 1.274 187 C CA -0.553 58.261 59.018 -0.340 0.000 1.806 187 C CB 0.009 27.286 27.740 -0.771 0.000 2.329 187 C HN 1.093 nan 8.230 nan 0.000 0.524 188 R N 4.517 124.984 120.500 -0.055 0.000 2.808 188 R HA 0.722 5.060 4.340 -0.003 0.000 0.272 188 R C -1.557 174.635 176.300 -0.181 0.000 0.995 188 R CA -0.965 55.156 56.100 0.034 0.000 0.917 188 R CB 0.994 31.331 30.300 0.061 0.000 1.217 188 R HN 0.531 nan 8.270 nan 0.000 0.471 189 L N 2.082 123.183 121.223 -0.205 0.000 2.410 189 L HA 0.380 4.718 4.340 -0.003 0.000 0.273 189 L C 0.125 176.822 176.870 -0.289 0.000 1.152 189 L CA 0.443 54.995 54.840 -0.480 0.000 0.855 189 L CB 0.993 42.866 42.059 -0.310 0.000 1.129 189 L HN 0.919 nan 8.230 nan 0.000 0.463 190 A N 0.000 122.617 122.820 -0.339 0.000 2.254 190 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 190 A CA 0.000 51.919 52.037 -0.196 0.000 0.836 190 A CB 0.000 18.892 19.000 -0.181 0.000 0.831 190 A HN 0.000 nan 8.150 nan 0.000 0.486