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 3idy_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcQASQDIR NYLNWYQQKP GKAPKLLIYD DATA SEQUENCE ASNSETGVPS RFSGSGSGRD FTFTISSLQP EDVATYYcQQ HQNVLTTFGG DATA SEQUENCE GTKVEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LRSPVTKSFN RGE 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.306 176.300 0.010 0.000 2.045 1 D CA 0.000 54.003 54.000 0.004 0.000 0.868 1 D CB 0.000 40.801 40.800 0.002 0.000 0.688 2 I N 2.512 123.087 120.570 0.009 0.000 2.406 2 I HA 0.220 4.388 4.170 -0.003 0.000 0.290 2 I C -0.034 176.094 176.117 0.018 0.000 0.999 2 I CA -0.735 60.575 61.300 0.016 0.000 1.124 2 I CB 1.875 39.883 38.000 0.014 0.000 1.289 2 I HN 0.047 nan 8.210 nan 0.000 0.441 3 Q N 6.109 125.928 119.800 0.031 0.000 2.279 3 Q HA 0.451 4.789 4.340 -0.003 0.000 0.256 3 Q C -0.742 175.299 176.000 0.067 0.000 0.937 3 Q CA 0.072 55.903 55.803 0.046 0.000 0.933 3 Q CB 1.101 29.871 28.738 0.052 0.000 1.189 3 Q HN 0.375 nan 8.270 nan 0.000 0.417 4 M N 1.737 121.391 119.600 0.090 0.000 2.336 4 M HA 0.446 4.924 4.480 -0.003 0.000 0.342 4 M C -0.570 175.874 176.300 0.240 0.000 1.128 4 M CA -0.330 55.039 55.300 0.114 0.000 1.016 4 M CB 1.599 34.242 32.600 0.070 0.000 1.665 4 M HN 0.463 nan 8.290 nan 0.000 0.445 5 T N 3.170 117.825 114.554 0.167 0.000 2.829 5 T HA 0.590 4.938 4.350 -0.003 0.000 0.280 5 T C -0.278 174.356 174.700 -0.110 0.000 0.999 5 T CA -0.695 61.470 62.100 0.109 0.000 0.983 5 T CB 2.013 70.924 68.868 0.072 0.000 0.968 5 T HN 0.493 nan 8.240 nan 0.000 0.446 6 Q N 1.100 120.544 119.800 -0.593 0.000 2.387 6 Q HA 0.730 5.068 4.340 -0.003 0.000 0.273 6 Q C -0.952 174.767 176.000 -0.469 0.000 1.089 6 Q CA -0.861 54.673 55.803 -0.448 0.000 0.824 6 Q CB 2.446 30.952 28.738 -0.387 0.000 1.367 6 Q HN 0.626 nan 8.270 nan 0.000 0.443 7 S N 1.615 117.209 115.700 -0.176 0.000 2.572 7 S HA 0.644 5.112 4.470 -0.003 0.000 0.274 7 S C -2.781 171.795 174.600 -0.040 0.000 1.150 7 S CA -1.291 56.840 58.200 -0.116 0.000 0.944 7 S CB 1.356 64.516 63.200 -0.067 0.000 1.071 7 S HN 0.278 nan 8.310 nan 0.000 0.479 8 P HA 0.470 nan 4.420 nan 0.000 0.281 8 P C 0.396 177.673 177.300 -0.039 0.000 1.281 8 P CA -0.551 62.529 63.100 -0.033 0.000 0.811 8 P CB 0.641 32.342 31.700 0.002 0.000 1.154 9 S N -0.968 114.730 115.700 -0.003 0.000 2.355 9 S HA -0.012 4.456 4.470 -0.003 0.000 0.222 9 S C 0.874 175.528 174.600 0.089 0.000 1.031 9 S CA 1.311 59.557 58.200 0.076 0.000 0.993 9 S CB -0.453 62.834 63.200 0.144 0.000 0.859 9 S HN 0.737 nan 8.310 nan 0.000 0.453 10 S N 0.346 116.088 115.700 0.071 0.000 2.588 10 S HA 0.773 5.241 4.470 -0.003 0.000 0.275 10 S C -1.314 173.323 174.600 0.061 0.000 1.130 10 S CA -1.139 57.106 58.200 0.076 0.000 0.855 10 S CB 2.110 65.359 63.200 0.083 0.000 1.116 10 S HN 0.356 nan 8.310 nan 0.000 0.472 11 L N -1.794 119.470 121.223 0.068 0.000 2.565 11 L HA 0.834 5.172 4.340 -0.003 0.000 0.261 11 L C -0.996 175.916 176.870 0.071 0.000 0.932 11 L CA -0.624 54.251 54.840 0.057 0.000 0.878 11 L CB 1.630 43.712 42.059 0.037 0.000 1.333 11 L HN 0.576 nan 8.230 nan 0.000 0.409 12 S N 1.632 117.374 115.700 0.071 0.000 2.541 12 S HA 0.969 5.437 4.470 -0.003 0.000 0.283 12 S C -0.140 174.496 174.600 0.060 0.000 1.196 12 S CA -0.034 58.218 58.200 0.087 0.000 1.062 12 S CB 1.512 64.778 63.200 0.109 0.000 1.009 12 S HN 1.189 nan 8.310 nan 0.000 0.502 13 A N 2.018 124.870 122.820 0.053 0.000 2.513 13 A HA 0.658 4.976 4.320 -0.003 0.000 0.296 13 A C -0.280 177.309 177.584 0.009 0.000 1.052 13 A CA -0.765 51.286 52.037 0.024 0.000 0.714 13 A CB 1.039 20.044 19.000 0.008 0.000 1.279 13 A HN 0.603 nan 8.150 nan 0.000 0.397 14 S N 0.280 115.978 115.700 -0.003 0.000 2.572 14 S HA 0.328 4.796 4.470 -0.003 0.000 0.279 14 S C 0.704 175.284 174.600 -0.033 0.000 1.341 14 S CA -0.072 58.114 58.200 -0.023 0.000 1.043 14 S CB 1.318 64.505 63.200 -0.021 0.000 0.887 14 S HN 1.698 nan 8.310 nan 0.000 0.516 15 V N 3.163 123.049 119.914 -0.046 0.000 2.673 15 V HA 0.476 4.593 4.120 -0.003 0.000 0.303 15 V C 1.232 177.297 176.094 -0.047 0.000 1.046 15 V CA 1.546 63.819 62.300 -0.046 0.000 1.126 15 V CB 0.050 31.842 31.823 -0.053 0.000 0.934 15 V HN 1.256 nan 8.190 nan 0.000 0.487 16 G N 4.262 113.030 108.800 -0.054 0.000 2.279 16 G HA2 -0.207 3.751 3.960 -0.003 0.000 0.223 16 G HA3 -0.207 3.751 3.960 -0.003 0.000 0.223 16 G C 0.083 174.945 174.900 -0.064 0.000 1.015 16 G CA 0.222 45.287 45.100 -0.059 0.000 0.621 16 G HN 0.830 nan 8.290 nan 0.000 0.506 17 D N 0.238 120.604 120.400 -0.057 0.000 2.372 17 D HA 0.443 5.081 4.640 -0.003 0.000 0.243 17 D C 0.980 177.233 176.300 -0.079 0.000 1.297 17 D CA 0.163 54.128 54.000 -0.058 0.000 0.958 17 D CB 0.340 41.114 40.800 -0.044 0.000 1.114 17 D HN 0.590 nan 8.370 nan 0.000 0.496 18 R N 0.201 120.652 120.500 -0.083 0.000 2.310 18 R HA 0.447 4.785 4.340 -0.003 0.000 0.324 18 R C -1.637 174.598 176.300 -0.109 0.000 0.955 18 R CA -0.607 55.427 56.100 -0.110 0.000 0.830 18 R CB 0.611 30.844 30.300 -0.110 0.000 1.154 18 R HN 0.106 nan 8.270 nan 0.000 0.458 19 V N 3.874 123.707 119.914 -0.136 0.000 2.439 19 V HA 0.334 4.452 4.120 -0.003 0.000 0.282 19 V C 0.040 176.029 176.094 -0.174 0.000 1.039 19 V CA -0.375 61.848 62.300 -0.128 0.000 0.913 19 V CB 1.729 33.483 31.823 -0.114 0.000 0.983 19 V HN 0.806 nan 8.190 nan 0.000 0.460 20 T N 6.412 120.889 114.554 -0.129 0.000 2.809 20 T HA 0.648 4.995 4.350 -0.003 0.000 0.284 20 T C -0.446 174.203 174.700 -0.084 0.000 0.992 20 T CA -0.154 61.865 62.100 -0.134 0.000 0.957 20 T CB 0.607 69.415 68.868 -0.101 0.000 0.942 20 T HN 0.404 nan 8.240 nan 0.000 0.439 21 I N 3.703 124.221 120.570 -0.087 0.000 2.433 21 I HA 0.423 4.591 4.170 -0.003 0.000 0.292 21 I C 0.624 176.780 176.117 0.065 0.000 1.001 21 I CA -0.933 60.363 61.300 -0.006 0.000 1.119 21 I CB 2.103 40.113 38.000 0.016 0.000 1.289 21 I HN 0.574 nan 8.210 nan 0.000 0.438 22 T N 1.767 116.398 114.554 0.130 0.000 2.859 22 T HA 0.490 4.838 4.350 -0.003 0.000 0.281 22 T C -0.622 174.264 174.700 0.309 0.000 1.005 22 T CA -0.662 61.564 62.100 0.209 0.000 1.025 22 T CB 1.666 70.599 68.868 0.108 0.000 0.977 22 T HN 0.609 nan 8.240 nan 0.000 0.458 23 c N 3.022 121.878 118.600 0.427 0.000 2.456 23 c HA 0.683 5.251 4.570 -0.003 0.000 0.325 23 c C -0.979 173.278 174.090 0.279 0.000 1.217 23 c CA -0.317 56.191 56.329 0.299 0.000 1.687 23 c CB 0.857 43.476 42.510 0.180 0.000 2.270 23 c HN 1.030 nan 8.230 nan 0.000 0.499 24 Q N 3.681 123.584 119.800 0.170 0.000 2.295 24 Q HA 0.583 4.920 4.340 -0.003 0.000 0.259 24 Q C -0.800 175.279 176.000 0.131 0.000 0.966 24 Q CA -0.209 55.692 55.803 0.165 0.000 0.763 24 Q CB 1.747 30.547 28.738 0.103 0.000 1.283 24 Q HN 0.846 nan 8.270 nan 0.000 0.445 25 A N 1.261 124.176 122.820 0.158 0.000 2.304 25 A HA 0.442 4.759 4.320 -0.003 0.000 0.301 25 A C 1.140 178.776 177.584 0.087 0.000 1.132 25 A CA -0.203 51.898 52.037 0.106 0.000 0.819 25 A CB 0.685 19.750 19.000 0.108 0.000 1.094 25 A HN 0.869 nan 8.150 nan 0.000 0.492 26 S N 0.877 116.617 115.700 0.067 0.000 2.419 26 S HA -0.115 4.353 4.470 -0.003 0.000 0.235 26 S C 0.700 175.331 174.600 0.051 0.000 1.019 26 S CA 1.397 59.630 58.200 0.055 0.000 0.982 26 S CB -0.456 62.772 63.200 0.047 0.000 0.789 26 S HN 0.991 nan 8.310 nan 0.000 0.490 27 Q N 0.133 119.966 119.800 0.056 0.000 2.462 27 Q HA 0.407 4.745 4.340 -0.003 0.000 0.285 27 Q C -1.941 174.098 176.000 0.066 0.000 1.035 27 Q CA -0.969 54.865 55.803 0.052 0.000 0.799 27 Q CB 0.808 29.573 28.738 0.043 0.000 1.452 27 Q HN 0.036 nan 8.270 nan 0.000 0.404 28 D N 1.971 122.405 120.400 0.056 0.000 2.520 28 D HA 0.005 4.643 4.640 -0.003 0.000 0.243 28 D C 0.410 176.756 176.300 0.077 0.000 1.160 28 D CA 0.347 54.382 54.000 0.059 0.000 0.877 28 D CB 0.288 41.108 40.800 0.034 0.000 1.150 28 D HN 0.573 nan 8.370 nan 0.000 0.494 29 I N 0.531 121.164 120.570 0.104 0.000 3.707 29 I HA 0.298 4.466 4.170 -0.003 0.000 0.330 29 I C 0.814 176.929 176.117 -0.003 0.000 1.572 29 I CA -0.903 60.459 61.300 0.103 0.000 1.104 29 I CB -0.039 38.010 38.000 0.081 0.000 1.240 29 I HN 0.307 nan 8.210 nan 0.000 0.475 30 R N 2.568 123.028 120.500 -0.066 0.000 3.793 30 R HA -0.296 4.042 4.340 -0.003 0.000 0.464 30 R C 0.485 176.694 176.300 -0.151 0.000 0.241 30 R CA 2.128 58.085 56.100 -0.239 0.000 1.464 30 R CB -1.541 28.398 30.300 -0.601 0.000 0.954 30 R HN 0.733 nan 8.270 nan 0.000 0.583 31 N N 0.903 119.370 118.700 -0.388 0.000 2.282 31 N HA 0.023 4.761 4.740 -0.003 0.000 0.240 31 N C -0.725 174.743 175.510 -0.071 0.000 1.182 31 N CA 0.022 53.040 53.050 -0.053 0.000 0.874 31 N CB 0.419 38.890 38.487 -0.026 0.000 1.126 31 N HN 0.380 nan 8.380 nan 0.000 0.516 32 Y N 1.573 121.850 120.300 -0.039 0.000 2.667 32 Y HA 0.459 5.007 4.550 -0.003 0.000 0.340 32 Y C 0.010 175.489 175.900 -0.703 0.000 1.303 32 Y CA -0.894 56.992 58.100 -0.357 0.000 1.769 32 Y CB -0.232 37.996 38.460 -0.386 0.000 1.804 32 Y HN 0.137 nan 8.280 nan 0.000 0.451 33 L N 2.332 123.359 121.223 -0.328 0.000 2.505 33 L HA 0.580 4.918 4.340 -0.003 0.000 0.266 33 L C -1.612 175.118 176.870 -0.233 0.000 0.954 33 L CA -0.532 54.029 54.840 -0.465 0.000 0.852 33 L CB 1.489 42.965 42.059 -0.971 0.000 1.282 33 L HN 0.208 nan 8.230 nan 0.000 0.403 34 N N 3.228 121.813 118.700 -0.192 0.000 2.370 34 N HA 0.498 5.236 4.740 -0.003 0.000 0.303 34 N C -1.840 173.425 175.510 -0.410 0.000 1.103 34 N CA -0.161 52.794 53.050 -0.158 0.000 0.848 34 N CB 1.592 40.057 38.487 -0.036 0.000 1.235 34 N HN 0.485 nan 8.380 nan 0.000 0.496 35 W N 1.193 122.315 121.300 -0.297 0.000 2.475 35 W HA 0.425 5.083 4.660 -0.003 0.000 0.317 35 W C -0.672 175.558 176.519 -0.483 0.000 1.046 35 W CA -0.515 56.657 57.345 -0.289 0.000 1.215 35 W CB 0.783 30.087 29.460 -0.259 0.000 1.335 35 W HN 0.372 nan 8.180 nan 0.000 0.471 36 Y N 1.540 121.927 120.300 0.144 0.000 2.468 36 Y HA 0.378 4.926 4.550 -0.003 0.000 0.342 36 Y C 0.029 175.922 175.900 -0.011 0.000 1.021 36 Y CA -1.267 56.875 58.100 0.071 0.000 1.079 36 Y CB 2.083 40.593 38.460 0.083 0.000 1.226 36 Y HN 0.272 nan 8.280 nan 0.000 0.460 37 Q N 3.241 123.051 119.800 0.018 0.000 2.327 37 Q HA 0.278 4.616 4.340 -0.003 0.000 0.270 37 Q C -1.581 174.317 176.000 -0.171 0.000 1.022 37 Q CA -0.764 54.846 55.803 -0.320 0.000 0.773 37 Q CB 1.635 30.114 28.738 -0.431 0.000 1.251 37 Q HN 0.829 nan 8.270 nan 0.000 0.457 38 Q N 4.836 124.541 119.800 -0.158 0.000 2.425 38 Q HA 0.268 4.606 4.340 -0.003 0.000 0.254 38 Q C -0.728 175.226 176.000 -0.076 0.000 1.032 38 Q CA -0.604 55.177 55.803 -0.036 0.000 0.798 38 Q CB 0.947 29.755 28.738 0.117 0.000 1.210 38 Q HN 0.466 nan 8.270 nan 0.000 0.491 39 K N 2.941 123.302 120.400 -0.066 0.000 2.234 39 K HA 0.165 4.483 4.320 -0.003 0.000 0.251 39 K C -2.347 174.249 176.600 -0.007 0.000 1.011 39 K CA -1.337 54.928 56.287 -0.038 0.000 0.889 39 K CB -0.214 32.276 32.500 -0.017 0.000 1.011 39 K HN 0.483 nan 8.250 nan 0.000 0.505 40 P HA 0.033 nan 4.420 nan 0.000 0.271 40 P C 0.669 177.979 177.300 0.017 0.000 1.233 40 P CA 0.648 63.760 63.100 0.020 0.000 0.764 40 P CB 0.539 32.254 31.700 0.025 0.000 0.825 41 G N 3.197 112.009 108.800 0.019 0.000 2.640 41 G HA2 -0.279 3.679 3.960 -0.003 0.000 0.226 41 G HA3 -0.279 3.679 3.960 -0.003 0.000 0.226 41 G C 0.427 175.331 174.900 0.007 0.000 1.222 41 G CA -0.027 45.081 45.100 0.014 0.000 0.729 41 G HN 0.534 nan 8.290 nan 0.000 0.516 42 K N 1.233 121.636 120.400 0.005 0.000 2.159 42 K HA 0.560 4.878 4.320 -0.003 0.000 0.242 42 K C 0.655 177.254 176.600 -0.002 0.000 1.043 42 K CA 0.158 56.446 56.287 0.001 0.000 0.856 42 K CB 0.350 32.851 32.500 0.002 0.000 1.072 42 K HN 0.730 nan 8.250 nan 0.000 0.514 43 A N 1.448 124.265 122.820 -0.005 0.000 2.303 43 A HA 0.439 4.757 4.320 -0.003 0.000 0.317 43 A C -2.268 175.313 177.584 -0.004 0.000 1.149 43 A CA -1.601 50.429 52.037 -0.012 0.000 0.822 43 A CB 0.052 19.042 19.000 -0.017 0.000 1.131 43 A HN 0.385 nan 8.150 nan 0.000 0.493 44 P HA 0.237 nan 4.420 nan 0.000 0.269 44 P C -0.611 176.725 177.300 0.059 0.000 1.211 44 P CA 0.200 63.312 63.100 0.021 0.000 0.781 44 P CB 0.331 32.009 31.700 -0.038 0.000 0.877 45 K N 0.875 121.344 120.400 0.115 0.000 2.464 45 K HA 0.539 4.857 4.320 -0.003 0.000 0.253 45 K C -1.555 175.154 176.600 0.181 0.000 0.933 45 K CA -0.841 55.511 56.287 0.110 0.000 0.801 45 K CB 1.036 33.554 32.500 0.030 0.000 1.271 45 K HN 0.218 nan 8.250 nan 0.000 0.430 46 L N 5.660 126.967 121.223 0.139 0.000 2.281 46 L HA 0.344 4.682 4.340 -0.003 0.000 0.285 46 L C -0.474 176.379 176.870 -0.028 0.000 1.074 46 L CA 0.397 55.228 54.840 -0.015 0.000 0.817 46 L CB 0.358 42.432 42.059 0.024 0.000 1.168 46 L HN 0.866 nan 8.230 nan 0.000 0.434 47 L N 4.516 125.693 121.223 -0.076 0.000 2.453 47 L HA 0.319 4.657 4.340 -0.003 0.000 0.190 47 L C -0.145 176.797 176.870 0.119 0.000 1.093 47 L CA 0.069 54.910 54.840 0.003 0.000 0.834 47 L CB 0.167 42.179 42.059 -0.078 0.000 1.090 47 L HN 0.433 nan 8.230 nan 0.000 0.489 48 I N -0.326 120.332 120.570 0.147 0.000 2.509 48 I HA 0.243 4.411 4.170 -0.003 0.000 0.293 48 I C -0.785 175.443 176.117 0.186 0.000 1.020 48 I CA -0.670 60.756 61.300 0.209 0.000 1.088 48 I CB 1.664 39.873 38.000 0.348 0.000 1.267 48 I HN -0.007 nan 8.210 nan 0.000 0.430 49 Y N 1.983 122.339 120.300 0.094 0.000 2.446 49 Y HA 0.689 5.237 4.550 -0.003 0.000 0.345 49 Y C -0.446 175.547 175.900 0.155 0.000 0.984 49 Y CA -1.725 56.427 58.100 0.086 0.000 1.058 49 Y CB 1.101 39.591 38.460 0.051 0.000 1.220 49 Y HN 0.609 nan 8.280 nan 0.000 0.455 50 D N 2.843 123.415 120.400 0.286 0.000 2.927 50 D HA -0.084 4.554 4.640 -0.003 0.000 0.236 50 D C 0.940 177.306 176.300 0.111 0.000 1.163 50 D CA 1.844 55.980 54.000 0.227 0.000 0.801 50 D CB -0.972 39.987 40.800 0.266 0.000 0.975 50 D HN 1.377 nan 8.370 nan 0.000 0.413 51 A N 0.130 123.044 122.820 0.157 0.000 1.467 51 A HA -0.362 3.956 4.320 -0.003 0.000 0.224 51 A C 1.507 179.249 177.584 0.263 0.000 0.387 51 A CA 2.578 54.787 52.037 0.286 0.000 1.098 51 A CB -1.628 17.563 19.000 0.317 0.000 1.464 51 A HN 1.575 nan 8.150 nan 0.000 0.719 52 S N -0.758 115.005 115.700 0.105 0.000 2.941 52 S HA 0.558 5.026 4.470 -0.003 0.000 0.248 52 S C -0.545 174.021 174.600 -0.057 0.000 0.962 52 S CA 0.197 58.428 58.200 0.052 0.000 1.092 52 S CB -0.209 63.017 63.200 0.044 0.000 1.113 52 S HN 0.673 nan 8.310 nan 0.000 0.512 53 N N 1.399 119.990 118.700 -0.182 0.000 2.354 53 N HA 0.488 5.226 4.740 -0.003 0.000 0.287 53 N C -1.282 174.103 175.510 -0.208 0.000 1.016 53 N CA -0.273 52.561 53.050 -0.361 0.000 0.871 53 N CB 1.954 39.850 38.487 -0.984 0.000 1.299 53 N HN 0.210 nan 8.380 nan 0.000 0.482 54 S N 1.113 116.794 115.700 -0.031 0.000 2.489 54 S HA 0.152 4.620 4.470 -0.003 0.000 0.277 54 S C 0.088 174.810 174.600 0.204 0.000 1.230 54 S CA -0.535 57.727 58.200 0.103 0.000 1.053 54 S CB 0.261 63.523 63.200 0.103 0.000 0.955 54 S HN 0.287 nan 8.310 nan 0.000 0.488 55 E N 2.150 122.505 120.200 0.258 0.000 2.425 55 E HA 0.030 4.378 4.350 -0.003 0.000 0.258 55 E C 0.223 176.923 176.600 0.167 0.000 1.151 55 E CA 0.280 56.829 56.400 0.248 0.000 0.958 55 E CB 0.538 30.341 29.700 0.172 0.000 0.968 55 E HN 0.770 nan 8.360 nan 0.000 0.451 56 T N -0.981 113.650 114.554 0.130 0.000 2.794 56 T HA 0.468 4.816 4.350 -0.003 0.000 0.296 56 T C 1.073 175.823 174.700 0.084 0.000 0.949 56 T CA -0.052 62.106 62.100 0.097 0.000 1.101 56 T CB 1.196 70.109 68.868 0.074 0.000 0.905 56 T HN 0.590 nan 8.240 nan 0.000 0.516 57 G N 1.995 110.845 108.800 0.084 0.000 2.308 57 G HA2 -0.263 3.695 3.960 -0.003 0.000 0.221 57 G HA3 -0.263 3.695 3.960 -0.003 0.000 0.221 57 G C 0.160 175.125 174.900 0.109 0.000 1.032 57 G CA -0.278 44.870 45.100 0.081 0.000 0.623 57 G HN 0.986 nan 8.290 nan 0.000 0.506 58 V N 4.183 124.176 119.914 0.132 0.000 2.557 58 V HA 0.279 4.397 4.120 -0.003 0.000 0.301 58 V C -0.798 175.434 176.094 0.231 0.000 1.026 58 V CA -0.171 62.244 62.300 0.192 0.000 1.137 58 V CB 0.651 32.592 31.823 0.197 0.000 0.917 58 V HN 0.326 nan 8.190 nan 0.000 0.484 59 P HA -0.010 nan 4.420 nan 0.000 0.269 59 P C 0.809 178.178 177.300 0.115 0.000 1.200 59 P CA 0.271 63.484 63.100 0.188 0.000 0.779 59 P CB 0.306 32.119 31.700 0.187 0.000 0.841 60 S N 1.078 116.780 115.700 0.004 0.000 2.515 60 S HA -0.120 4.348 4.470 -0.003 0.000 0.231 60 S C 1.372 175.916 174.600 -0.093 0.000 0.987 60 S CA 0.411 58.598 58.200 -0.021 0.000 0.936 60 S CB -0.526 62.656 63.200 -0.030 0.000 0.766 60 S HN 0.594 nan 8.310 nan 0.000 0.528 61 R N 0.017 120.377 120.500 -0.233 0.000 2.300 61 R HA 0.233 4.571 4.340 -0.003 0.000 0.199 61 R C -0.742 175.307 176.300 -0.419 0.000 0.920 61 R CA -0.134 55.755 56.100 -0.353 0.000 1.046 61 R CB -0.247 29.784 30.300 -0.449 0.000 0.984 61 R HN 0.313 nan 8.270 nan 0.000 0.493 62 F N 2.209 122.103 119.950 -0.093 0.000 2.404 62 F HA 0.353 4.878 4.527 -0.003 0.000 0.345 62 F C 0.645 176.355 175.800 -0.151 0.000 1.110 62 F CA -0.413 57.494 58.000 -0.154 0.000 1.130 62 F CB 1.655 40.684 39.000 0.047 0.000 1.129 62 F HN 0.084 nan 8.300 nan 0.000 0.500 63 S N 1.580 117.218 115.700 -0.104 0.000 2.651 63 S HA 0.966 5.434 4.470 -0.003 0.000 0.279 63 S C -0.738 173.784 174.600 -0.131 0.000 1.148 63 S CA -0.563 57.586 58.200 -0.085 0.000 0.837 63 S CB 1.931 65.062 63.200 -0.114 0.000 1.138 63 S HN 0.969 nan 8.310 nan 0.000 0.478 64 G N 0.043 108.832 108.800 -0.018 0.000 2.619 64 G HA2 0.748 4.706 3.960 -0.003 0.000 0.296 64 G HA3 0.748 4.706 3.960 -0.003 0.000 0.296 64 G C -0.865 174.085 174.900 0.084 0.000 1.334 64 G CA -0.266 44.864 45.100 0.050 0.000 0.934 64 G HN 1.718 nan 8.290 nan 0.000 0.476 65 S N -0.958 114.830 115.700 0.146 0.000 2.596 65 S HA 0.957 5.425 4.470 -0.003 0.000 0.270 65 S C -0.088 174.602 174.600 0.151 0.000 1.155 65 S CA 0.381 58.645 58.200 0.107 0.000 0.827 65 S CB 1.653 64.865 63.200 0.020 0.000 1.130 65 S HN 2.765 nan 8.310 nan 0.000 0.467 66 G N 0.109 108.913 108.800 0.008 0.000 2.423 66 G HA2 0.466 4.424 3.960 -0.003 0.000 0.684 66 G HA3 0.466 4.424 3.960 -0.003 0.000 0.684 66 G C -0.555 174.119 174.900 -0.376 0.000 1.309 66 G CA 0.229 45.186 45.100 -0.237 0.000 0.950 66 G HN 2.566 nan 8.290 nan 0.000 0.587 67 S N -1.061 114.201 115.700 -0.729 0.000 2.614 67 S HA 0.928 5.396 4.470 -0.003 0.000 0.280 67 S C 0.843 175.152 174.600 -0.484 0.000 1.111 67 S CA 0.826 58.723 58.200 -0.504 0.000 0.847 67 S CB 1.201 64.287 63.200 -0.191 0.000 1.079 67 S HN 3.282 nan 8.310 nan 0.000 0.452 68 G N 2.684 111.357 108.800 -0.212 0.000 3.076 68 G HA2 -0.214 3.744 3.960 -0.003 0.000 0.256 68 G HA3 -0.214 3.744 3.960 -0.003 0.000 0.256 68 G C 0.300 175.215 174.900 0.025 0.000 1.589 68 G CA 0.129 45.172 45.100 -0.095 0.000 1.044 68 G HN 1.183 nan 8.290 nan 0.000 0.563 69 R N 0.876 121.353 120.500 -0.037 0.000 2.531 69 R HA 0.307 4.645 4.340 -0.003 0.000 0.316 69 R C -0.952 175.409 176.300 0.101 0.000 0.955 69 R CA -0.052 56.120 56.100 0.119 0.000 1.120 69 R CB 1.310 31.653 30.300 0.071 0.000 1.361 69 R HN 0.402 nan 8.270 nan 0.000 0.534 70 D N 0.801 121.078 120.400 -0.205 0.000 2.481 70 D HA 0.388 5.026 4.640 -0.003 0.000 0.246 70 D C -0.804 175.238 176.300 -0.430 0.000 1.109 70 D CA -0.125 53.786 54.000 -0.148 0.000 0.845 70 D CB 1.343 42.073 40.800 -0.116 0.000 1.160 70 D HN -0.180 nan 8.370 nan 0.000 0.534 71 F N -0.041 119.986 119.950 0.128 0.000 2.664 71 F HA 0.582 5.107 4.527 -0.003 0.000 0.329 71 F C 0.283 176.255 175.800 0.287 0.000 1.090 71 F CA -0.633 57.503 58.000 0.226 0.000 0.978 71 F CB 2.213 41.393 39.000 0.301 0.000 1.378 71 F HN -0.079 nan 8.300 nan 0.000 0.495 72 T N 1.291 116.144 114.554 0.498 0.000 3.578 72 T HA 0.223 4.571 4.350 -0.003 0.000 0.329 72 T C -1.436 173.211 174.700 -0.088 0.000 0.913 72 T CA -0.414 61.795 62.100 0.181 0.000 1.029 72 T CB 0.424 69.325 68.868 0.055 0.000 1.045 72 T HN 0.402 nan 8.240 nan 0.000 0.460 73 F N 2.890 122.400 119.950 -0.733 0.000 2.399 73 F HA 0.662 5.188 4.527 -0.003 0.000 0.342 73 F C -0.019 175.463 175.800 -0.530 0.000 1.106 73 F CA 0.163 57.526 58.000 -1.060 0.000 1.196 73 F CB 0.993 38.824 39.000 -1.949 0.000 1.163 73 F HN 0.461 nan 8.300 nan 0.000 0.547 74 T N 7.236 121.077 114.554 -1.188 0.000 3.237 74 T HA 0.413 4.761 4.350 -0.003 0.000 0.319 74 T C -0.600 173.646 174.700 -0.756 0.000 1.037 74 T CA -0.512 61.128 62.100 -0.766 0.000 1.048 74 T CB 0.833 69.453 68.868 -0.414 0.000 1.081 74 T HN 0.416 nan 8.240 nan 0.000 0.455 75 I N 3.057 123.285 120.570 -0.569 0.000 2.312 75 I HA 0.196 4.364 4.170 -0.003 0.000 0.291 75 I C 1.810 177.742 176.117 -0.308 0.000 1.031 75 I CA -0.502 60.554 61.300 -0.407 0.000 1.293 75 I CB 1.552 39.395 38.000 -0.262 0.000 1.403 75 I HN 0.804 nan 8.210 nan 0.000 0.484 76 S N 3.560 119.082 115.700 -0.297 0.000 2.355 76 S HA -0.109 4.359 4.470 -0.003 0.000 0.222 76 S C 1.012 175.505 174.600 -0.179 0.000 1.031 76 S CA 0.629 58.701 58.200 -0.214 0.000 0.993 76 S CB 0.021 63.106 63.200 -0.191 0.000 0.859 76 S HN 0.614 nan 8.310 nan 0.000 0.453 77 S N 1.044 116.627 115.700 -0.195 0.000 2.745 77 S HA 0.521 4.989 4.470 -0.003 0.000 0.283 77 S C -0.734 173.775 174.600 -0.153 0.000 1.170 77 S CA -0.885 57.225 58.200 -0.149 0.000 1.119 77 S CB 0.401 63.525 63.200 -0.127 0.000 1.035 77 S HN 0.444 nan 8.310 nan 0.000 0.483 78 L N 4.687 125.840 121.223 -0.117 0.000 2.543 78 L HA 0.254 4.592 4.340 -0.003 0.000 0.285 78 L C 0.060 176.891 176.870 -0.065 0.000 1.236 78 L CA 1.415 56.208 54.840 -0.079 0.000 0.871 78 L CB 0.336 42.367 42.059 -0.046 0.000 1.121 78 L HN 0.655 nan 8.230 nan 0.000 0.501 79 Q N 5.361 125.139 119.800 -0.038 0.000 2.399 79 Q HA 0.400 4.738 4.340 -0.003 0.000 0.276 79 Q C -1.885 174.118 176.000 0.004 0.000 1.098 79 Q CA -1.851 53.937 55.803 -0.025 0.000 0.827 79 Q CB 1.024 29.745 28.738 -0.028 0.000 1.386 79 Q HN 0.356 nan 8.270 nan 0.000 0.443 80 P HA -0.199 nan 4.420 nan 0.000 0.216 80 P C 0.861 178.167 177.300 0.009 0.000 1.150 80 P CA 1.470 64.561 63.100 -0.016 0.000 0.843 80 P CB 0.361 32.043 31.700 -0.030 0.000 0.787 81 E N -0.843 119.377 120.200 0.033 0.000 2.479 81 E HA -0.069 4.279 4.350 -0.003 0.000 0.193 81 E C 0.271 176.939 176.600 0.114 0.000 1.049 81 E CA 0.504 56.937 56.400 0.055 0.000 0.870 81 E CB -0.647 29.084 29.700 0.052 0.000 0.944 81 E HN 0.171 nan 8.360 nan 0.000 0.492 82 D N 1.183 121.675 120.400 0.153 0.000 2.349 82 D HA -0.025 4.613 4.640 -0.003 0.000 0.224 82 D C 0.430 176.900 176.300 0.283 0.000 1.029 82 D CA 0.142 54.312 54.000 0.284 0.000 0.879 82 D CB 0.427 41.410 40.800 0.305 0.000 0.906 82 D HN 0.063 nan 8.370 nan 0.000 0.528 83 V N 0.470 120.482 119.914 0.162 0.000 2.403 83 V HA 0.443 4.561 4.120 -0.003 0.000 0.265 83 V C -0.044 176.113 176.094 0.105 0.000 1.034 83 V CA 0.251 62.636 62.300 0.142 0.000 1.036 83 V CB -0.457 31.406 31.823 0.065 0.000 1.032 83 V HN 0.185 nan 8.190 nan 0.000 0.478 84 A N 5.010 127.905 122.820 0.125 0.000 2.506 84 A HA 0.798 5.116 4.320 -0.003 0.000 0.305 84 A C -0.265 177.284 177.584 -0.058 0.000 1.166 84 A CA -0.479 51.530 52.037 -0.048 0.000 0.638 84 A CB 1.459 20.311 19.000 -0.246 0.000 1.336 84 A HN 0.594 nan 8.150 nan 0.000 0.493 85 T N 0.824 115.262 114.554 -0.193 0.000 2.824 85 T HA 0.614 4.962 4.350 -0.003 0.000 0.280 85 T C -1.527 172.905 174.700 -0.446 0.000 0.995 85 T CA 0.364 62.342 62.100 -0.203 0.000 1.009 85 T CB 0.275 69.025 68.868 -0.196 0.000 0.955 85 T HN 0.329 nan 8.240 nan 0.000 0.452 86 Y N 1.955 122.081 120.300 -0.289 0.000 2.341 86 Y HA 0.520 5.068 4.550 -0.003 0.000 0.338 86 Y C -0.520 175.228 175.900 -0.253 0.000 0.965 86 Y CA -0.977 56.992 58.100 -0.217 0.000 1.108 86 Y CB 1.097 39.459 38.460 -0.163 0.000 1.180 86 Y HN 0.585 nan 8.280 nan 0.000 0.458 87 Y N 1.793 122.233 120.300 0.234 0.000 2.446 87 Y HA 0.579 5.128 4.550 -0.003 0.000 0.338 87 Y C 0.106 176.081 175.900 0.125 0.000 1.055 87 Y CA -1.393 56.821 58.100 0.191 0.000 1.101 87 Y CB 1.465 39.995 38.460 0.116 0.000 1.221 87 Y HN 0.700 nan 8.280 nan 0.000 0.460 88 c N 1.506 120.134 118.600 0.048 0.000 2.456 88 c HA 0.836 5.404 4.570 -0.003 0.000 0.325 88 c C -0.735 173.230 174.090 -0.207 0.000 1.217 88 c CA -0.631 55.410 56.329 -0.480 0.000 1.687 88 c CB 0.876 42.683 42.510 -1.173 0.000 2.270 88 c HN 0.952 nan 8.230 nan 0.000 0.499 89 Q N 1.826 121.506 119.800 -0.200 0.000 2.375 89 Q HA 0.639 4.977 4.340 -0.003 0.000 0.271 89 Q C -1.128 174.783 176.000 -0.148 0.000 1.074 89 Q CA -0.191 55.577 55.803 -0.059 0.000 0.808 89 Q CB 1.980 30.810 28.738 0.152 0.000 1.327 89 Q HN 0.898 nan 8.270 nan 0.000 0.441 90 Q N 1.002 120.728 119.800 -0.123 0.000 2.309 90 Q HA 0.402 4.740 4.340 -0.003 0.000 0.264 90 Q C -1.258 174.703 176.000 -0.064 0.000 1.008 90 Q CA -0.510 55.180 55.803 -0.188 0.000 0.853 90 Q CB 1.255 29.893 28.738 -0.166 0.000 1.314 90 Q HN 0.799 nan 8.270 nan 0.000 0.448 91 H N 0.096 119.171 119.070 0.009 0.000 2.676 91 H HA 0.270 4.824 4.556 -0.004 0.000 0.238 91 H C 0.172 175.480 175.328 -0.034 0.000 1.276 91 H CA -0.532 55.509 56.048 -0.012 0.000 0.983 91 H CB 0.455 30.204 29.762 -0.021 0.000 2.000 91 H HN 0.696 nan 8.280 nan 0.000 0.584 92 Q N 0.980 120.786 119.800 0.009 0.000 2.444 92 Q HA 0.143 4.481 4.340 -0.003 0.000 0.206 92 Q C -0.456 175.563 176.000 0.031 0.000 0.948 92 Q CA 0.351 56.195 55.803 0.068 0.000 0.946 92 Q CB 0.336 29.178 28.738 0.172 0.000 1.027 92 Q HN 0.472 nan 8.270 nan 0.000 0.513 93 N N -1.520 117.194 118.700 0.022 0.000 3.521 93 N HA 0.194 4.932 4.740 -0.003 0.000 0.228 93 N C -2.009 173.507 175.510 0.010 0.000 1.328 93 N CA -0.150 52.908 53.050 0.014 0.000 0.907 93 N CB 1.490 39.989 38.487 0.019 0.000 1.487 93 N HN -0.040 nan 8.380 nan 0.000 0.503 94 V N 0.337 120.251 119.914 0.001 0.000 2.417 94 V HA 0.693 4.811 4.120 -0.003 0.000 0.291 94 V C -0.023 176.066 176.094 -0.007 0.000 1.024 94 V CA -0.681 61.615 62.300 -0.006 0.000 0.861 94 V CB 1.092 32.907 31.823 -0.013 0.000 0.985 94 V HN 0.457 nan 8.190 nan 0.000 0.436 95 L N 4.702 125.913 121.223 -0.021 0.000 2.331 95 L HA 0.926 5.264 4.340 -0.003 0.000 0.275 95 L C 0.276 177.124 176.870 -0.036 0.000 1.022 95 L CA -0.315 54.514 54.840 -0.018 0.000 0.812 95 L CB 2.293 44.341 42.059 -0.019 0.000 1.257 95 L HN 0.979 nan 8.230 nan 0.000 0.435 96 T N -2.140 112.393 114.554 -0.034 0.000 2.894 96 T HA 0.679 5.027 4.350 -0.003 0.000 0.309 96 T C -0.445 174.236 174.700 -0.031 0.000 1.208 96 T CA -0.683 61.395 62.100 -0.037 0.000 1.016 96 T CB 2.238 71.093 68.868 -0.021 0.000 1.192 96 T HN 0.760 nan 8.240 nan 0.000 0.491 97 T N -0.930 113.616 114.554 -0.014 0.000 2.716 97 T HA 0.692 5.040 4.350 -0.003 0.000 0.286 97 T C -1.381 173.391 174.700 0.121 0.000 1.052 97 T CA -1.064 61.063 62.100 0.046 0.000 1.024 97 T CB 1.477 70.385 68.868 0.066 0.000 1.349 97 T HN 0.679 nan 8.240 nan 0.000 0.525 98 F N 1.887 121.877 119.950 0.066 0.000 2.404 98 F HA 0.567 5.092 4.527 -0.003 0.000 0.359 98 F C 1.021 176.912 175.800 0.151 0.000 1.134 98 F CA -0.456 57.597 58.000 0.089 0.000 1.160 98 F CB -0.067 38.986 39.000 0.088 0.000 1.186 98 F HN 0.852 nan 8.300 nan 0.000 0.526 99 G N 4.032 112.640 108.800 -0.320 0.000 2.272 99 G HA2 0.362 4.320 3.960 -0.003 0.000 0.274 99 G HA3 0.362 4.320 3.960 -0.003 0.000 0.274 99 G C 0.901 175.702 174.900 -0.164 0.000 1.136 99 G CA 0.358 45.344 45.100 -0.190 0.000 1.098 99 G HN 1.613 nan 8.290 nan 0.000 0.425 100 G N 1.417 110.356 108.800 0.232 0.000 2.253 100 G HA2 0.168 4.126 3.960 -0.003 0.000 0.209 100 G HA3 0.168 4.126 3.960 -0.003 0.000 0.209 100 G C 1.446 176.477 174.900 0.218 0.000 0.997 100 G CA 0.744 45.988 45.100 0.239 0.000 0.640 100 G HN 2.477 nan 8.290 nan 0.000 0.496 101 G N -0.663 108.375 108.800 0.396 0.000 2.602 101 G HA2 0.042 4.000 3.960 -0.003 0.000 0.306 101 G HA3 0.042 4.000 3.960 -0.003 0.000 0.306 101 G C 0.079 175.084 174.900 0.175 0.000 1.301 101 G CA 1.017 46.248 45.100 0.218 0.000 0.974 101 G HN 1.615 nan 8.290 nan 0.000 0.547 102 T N 0.994 115.569 114.554 0.034 0.000 2.815 102 T HA 0.518 4.866 4.350 -0.003 0.000 0.289 102 T C 0.062 174.826 174.700 0.106 0.000 1.000 102 T CA -0.307 61.843 62.100 0.083 0.000 0.958 102 T CB 1.522 70.447 68.868 0.094 0.000 0.944 102 T HN 0.673 nan 8.240 nan 0.000 0.442 103 K N 3.848 124.308 120.400 0.100 0.000 2.267 103 K HA 0.476 4.793 4.320 -0.003 0.000 0.282 103 K C 0.018 176.703 176.600 0.142 0.000 1.078 103 K CA -0.640 55.717 56.287 0.116 0.000 0.903 103 K CB 0.446 33.003 32.500 0.095 0.000 1.111 103 K HN 0.498 nan 8.250 nan 0.000 0.475 104 V N 1.616 121.650 119.914 0.199 0.000 2.439 104 V HA 0.497 4.615 4.120 -0.003 0.000 0.282 104 V C -0.752 175.437 176.094 0.158 0.000 1.039 104 V CA -0.340 62.061 62.300 0.167 0.000 0.913 104 V CB 1.245 33.172 31.823 0.173 0.000 0.983 104 V HN 0.857 nan 8.190 nan 0.000 0.460 105 E N 4.616 124.896 120.200 0.132 0.000 2.343 105 E HA 0.547 4.895 4.350 -0.003 0.000 0.270 105 E C -1.151 175.516 176.600 0.112 0.000 0.895 105 E CA -1.044 55.438 56.400 0.136 0.000 0.767 105 E CB 2.437 32.248 29.700 0.186 0.000 1.248 105 E HN 0.640 nan 8.360 nan 0.000 0.440 106 I N 1.921 122.538 120.570 0.078 0.000 2.519 106 I HA 0.177 4.345 4.170 -0.003 0.000 0.287 106 I C 0.257 176.389 176.117 0.025 0.000 1.047 106 I CA -0.137 61.174 61.300 0.018 0.000 1.381 106 I CB 0.724 38.689 38.000 -0.058 0.000 1.417 106 I HN 0.385 nan 8.210 nan 0.000 0.540 107 K N 6.357 126.754 120.400 -0.005 0.000 2.265 107 K HA 0.524 4.841 4.320 -0.003 0.000 0.267 107 K C -0.474 176.005 176.600 -0.201 0.000 0.994 107 K CA -0.539 55.742 56.287 -0.010 0.000 0.860 107 K CB 1.298 33.856 32.500 0.097 0.000 1.099 107 K HN 0.705 nan 8.250 nan 0.000 0.448 108 R N 0.405 120.594 120.500 -0.519 0.000 3.121 108 R HA 0.381 4.719 4.340 -0.003 0.000 0.242 108 R C -0.875 175.299 176.300 -0.210 0.000 1.402 108 R CA -0.848 55.022 56.100 -0.384 0.000 1.042 108 R CB -0.277 29.752 30.300 -0.451 0.000 1.410 108 R HN 0.453 nan 8.270 nan 0.000 0.494 109 T N -0.759 113.736 114.554 -0.097 0.000 2.794 109 T HA 0.315 4.663 4.350 -0.003 0.000 0.296 109 T C 0.360 175.144 174.700 0.140 0.000 0.949 109 T CA -0.846 61.275 62.100 0.035 0.000 1.101 109 T CB 0.643 69.526 68.868 0.025 0.000 0.905 109 T HN 0.368 nan 8.240 nan 0.000 0.516 110 V N 3.273 123.331 119.914 0.241 0.000 2.644 110 V HA 0.302 4.420 4.120 -0.003 0.000 0.303 110 V C 0.946 177.204 176.094 0.273 0.000 1.058 110 V CA 0.561 63.055 62.300 0.324 0.000 1.228 110 V CB -1.392 30.553 31.823 0.203 0.000 0.861 110 V HN 1.214 nan 8.190 nan 0.000 0.484 111 A N 5.099 128.135 122.820 0.359 0.000 2.365 111 A HA 0.881 5.199 4.320 -0.003 0.000 0.318 111 A C 0.136 177.904 177.584 0.307 0.000 1.091 111 A CA -0.225 51.974 52.037 0.271 0.000 0.763 111 A CB 1.461 20.587 19.000 0.210 0.000 1.248 111 A HN 1.349 nan 8.150 nan 0.000 0.442 112 A N 2.571 125.514 122.820 0.203 0.000 2.388 112 A HA 0.654 4.972 4.320 -0.003 0.000 0.257 112 A C -2.559 175.067 177.584 0.070 0.000 1.095 112 A CA -1.312 50.813 52.037 0.148 0.000 0.791 112 A CB -0.351 18.710 19.000 0.102 0.000 1.029 112 A HN 0.493 nan 8.150 nan 0.000 0.489 113 P HA 0.203 nan 4.420 nan 0.000 0.274 113 P C -0.449 176.816 177.300 -0.057 0.000 1.504 113 P CA -0.271 62.754 63.100 -0.124 0.000 1.011 113 P CB 0.411 31.776 31.700 -0.560 0.000 1.366 114 S N 2.409 118.138 115.700 0.048 0.000 2.589 114 S HA 0.110 4.578 4.470 -0.003 0.000 0.306 114 S C 0.460 175.084 174.600 0.039 0.000 1.221 114 S CA -0.634 57.591 58.200 0.042 0.000 1.159 114 S CB -0.128 63.175 63.200 0.173 0.000 0.990 114 S HN 0.357 nan 8.310 nan 0.000 0.514 115 V N 5.406 125.228 119.914 -0.152 0.000 2.439 115 V HA 0.696 4.814 4.120 -0.003 0.000 0.282 115 V C -0.949 174.934 176.094 -0.353 0.000 1.039 115 V CA -0.688 61.521 62.300 -0.152 0.000 0.913 115 V CB 0.404 32.118 31.823 -0.182 0.000 0.983 115 V HN 0.767 nan 8.190 nan 0.000 0.460 116 F N 5.723 125.576 119.950 -0.162 0.000 2.598 116 F HA 0.696 5.221 4.527 -0.003 0.000 0.327 116 F C -0.095 175.436 175.800 -0.449 0.000 1.057 116 F CA -0.739 57.071 58.000 -0.317 0.000 0.957 116 F CB 2.121 40.898 39.000 -0.372 0.000 1.278 116 F HN 0.441 nan 8.300 nan 0.000 0.484 117 I N 1.756 122.053 120.570 -0.456 0.000 2.586 117 I HA 0.418 4.586 4.170 -0.003 0.000 0.288 117 I C -1.979 173.834 176.117 -0.507 0.000 1.147 117 I CA -0.384 60.708 61.300 -0.347 0.000 1.047 117 I CB 0.988 38.986 38.000 -0.003 0.000 1.244 117 I HN 0.362 nan 8.210 nan 0.000 0.429 118 F N 7.970 127.973 119.950 0.088 0.000 2.449 118 F HA 0.630 5.155 4.527 -0.003 0.000 0.342 118 F C -2.300 173.442 175.800 -0.097 0.000 1.127 118 F CA -2.601 55.377 58.000 -0.038 0.000 0.975 118 F CB 0.895 39.892 39.000 -0.004 0.000 1.146 118 F HN 0.227 nan 8.300 nan 0.000 0.444 119 P HA 0.241 nan 4.420 nan 0.000 0.274 119 P C -2.564 174.704 177.300 -0.053 0.000 1.246 119 P CA -1.333 61.651 63.100 -0.194 0.000 0.795 119 P CB 0.029 31.396 31.700 -0.554 0.000 1.006 120 P HA 0.035 nan 4.420 nan 0.000 0.264 120 P C -0.181 177.049 177.300 -0.116 0.000 1.193 120 P CA 0.147 63.158 63.100 -0.149 0.000 0.763 120 P CB 0.009 31.480 31.700 -0.383 0.000 0.810 121 S N 1.676 117.318 115.700 -0.096 0.000 2.572 121 S HA 0.041 4.508 4.470 -0.003 0.000 0.279 121 S C 0.824 175.378 174.600 -0.076 0.000 1.341 121 S CA -0.402 57.753 58.200 -0.074 0.000 1.043 121 S CB 0.489 63.647 63.200 -0.069 0.000 0.887 121 S HN 0.362 nan 8.310 nan 0.000 0.516 122 D N 1.554 121.925 120.400 -0.049 0.000 2.104 122 D HA -0.192 4.446 4.640 -0.003 0.000 0.194 122 D C 1.612 177.886 176.300 -0.043 0.000 0.994 122 D CA 1.670 55.648 54.000 -0.036 0.000 0.830 122 D CB -0.467 40.323 40.800 -0.016 0.000 0.959 122 D HN 0.924 nan 8.370 nan 0.000 0.452 123 E N 0.344 120.519 120.200 -0.042 0.000 2.333 123 E HA -0.237 4.111 4.350 -0.003 0.000 0.200 123 E C 1.890 178.461 176.600 -0.049 0.000 1.010 123 E CA 0.888 57.264 56.400 -0.040 0.000 0.841 123 E CB 0.088 29.765 29.700 -0.039 0.000 0.757 123 E HN 0.312 nan 8.360 nan 0.000 0.508 124 Q N -0.690 119.069 119.800 -0.068 0.000 2.373 124 Q HA -0.005 4.333 4.340 -0.003 0.000 0.210 124 Q C 1.837 177.778 176.000 -0.099 0.000 0.913 124 Q CA -0.163 55.591 55.803 -0.082 0.000 0.911 124 Q CB 0.310 28.989 28.738 -0.098 0.000 1.040 124 Q HN 0.267 nan 8.270 nan 0.000 0.521 125 L N 1.305 122.462 121.223 -0.111 0.000 2.265 125 L HA -0.150 4.188 4.340 -0.003 0.000 0.215 125 L C 1.811 178.647 176.870 -0.056 0.000 1.117 125 L CA 1.641 56.415 54.840 -0.110 0.000 0.782 125 L CB -0.665 41.341 42.059 -0.089 0.000 0.914 125 L HN 0.237 nan 8.230 nan 0.000 0.441 126 K N -0.298 120.076 120.400 -0.043 0.000 2.021 126 K HA -0.071 4.247 4.320 -0.003 0.000 0.205 126 K C 2.169 178.753 176.600 -0.026 0.000 1.047 126 K CA 1.390 57.662 56.287 -0.026 0.000 0.943 126 K CB -0.231 32.256 32.500 -0.021 0.000 0.725 126 K HN 0.330 nan 8.250 nan 0.000 0.439 127 S N -0.174 115.506 115.700 -0.034 0.000 2.420 127 S HA -0.122 4.346 4.470 -0.003 0.000 0.237 127 S C 1.688 176.271 174.600 -0.028 0.000 1.023 127 S CA 1.367 59.548 58.200 -0.030 0.000 0.991 127 S CB -0.338 62.841 63.200 -0.036 0.000 0.792 127 S HN 0.556 nan 8.310 nan 0.000 0.488 128 G N -0.598 108.181 108.800 -0.035 0.000 2.481 128 G HA2 -0.131 3.827 3.960 -0.003 0.000 0.200 128 G HA3 -0.131 3.827 3.960 -0.003 0.000 0.200 128 G C 0.184 175.061 174.900 -0.037 0.000 1.012 128 G CA 0.007 45.091 45.100 -0.026 0.000 0.676 128 G HN 0.620 nan 8.290 nan 0.000 0.488 129 T N 1.507 116.029 114.554 -0.053 0.000 2.794 129 T HA 0.703 5.051 4.350 -0.003 0.000 0.280 129 T C 0.017 174.648 174.700 -0.116 0.000 0.987 129 T CA 0.619 62.680 62.100 -0.064 0.000 0.993 129 T CB 1.563 70.402 68.868 -0.048 0.000 0.939 129 T HN 1.249 nan 8.240 nan 0.000 0.449 130 A N 2.899 125.627 122.820 -0.153 0.000 2.258 130 A HA 0.662 4.980 4.320 -0.003 0.000 0.316 130 A C 0.091 177.563 177.584 -0.187 0.000 1.279 130 A CA -0.579 51.295 52.037 -0.271 0.000 0.876 130 A CB 0.597 19.258 19.000 -0.565 0.000 1.170 130 A HN 0.664 nan 8.150 nan 0.000 0.520 131 S N 1.649 117.253 115.700 -0.159 0.000 2.498 131 S HA 0.443 4.911 4.470 -0.003 0.000 0.324 131 S C -0.256 174.297 174.600 -0.079 0.000 1.071 131 S CA -0.416 57.721 58.200 -0.105 0.000 1.113 131 S CB 1.049 64.211 63.200 -0.064 0.000 0.976 131 S HN 0.545 nan 8.310 nan 0.000 0.462 132 V N 5.000 124.859 119.914 -0.091 0.000 2.407 132 V HA 0.409 4.527 4.120 -0.003 0.000 0.278 132 V C 0.276 176.427 176.094 0.095 0.000 1.037 132 V CA -0.495 61.805 62.300 0.001 0.000 0.900 132 V CB 1.278 33.091 31.823 -0.016 0.000 0.983 132 V HN 0.653 nan 8.190 nan 0.000 0.459 133 V N 3.218 123.294 119.914 0.269 0.000 3.211 133 V HA 0.617 4.735 4.120 -0.003 0.000 0.319 133 V C -0.064 176.322 176.094 0.488 0.000 1.096 133 V CA -0.641 61.885 62.300 0.377 0.000 1.029 133 V CB 1.921 33.965 31.823 0.368 0.000 1.137 133 V HN 0.962 nan 8.190 nan 0.000 0.453 134 c N 2.490 121.328 118.600 0.397 0.000 2.832 134 c HA 0.537 5.105 4.570 -0.003 0.000 0.383 134 c C -1.044 173.138 174.090 0.153 0.000 1.046 134 c CA -0.501 55.950 56.329 0.203 0.000 1.242 134 c CB 0.181 42.722 42.510 0.051 0.000 1.693 134 c HN 0.952 nan 8.230 nan 0.000 0.497 135 L N 5.580 126.876 121.223 0.121 0.000 2.307 135 L HA 0.737 5.075 4.340 -0.003 0.000 0.284 135 L C -1.339 175.609 176.870 0.129 0.000 1.023 135 L CA -0.637 54.313 54.840 0.182 0.000 0.810 135 L CB 1.459 43.684 42.059 0.278 0.000 1.231 135 L HN 0.623 nan 8.230 nan 0.000 0.423 136 L N 4.965 126.258 121.223 0.118 0.000 2.318 136 L HA 0.426 4.764 4.340 -0.003 0.000 0.277 136 L C -0.288 176.746 176.870 0.273 0.000 1.008 136 L CA -0.111 54.758 54.840 0.048 0.000 0.846 136 L CB 1.137 43.043 42.059 -0.254 0.000 1.220 136 L HN 0.475 nan 8.230 nan 0.000 0.423 137 N N 2.617 121.484 118.700 0.277 0.000 2.473 137 N HA 0.307 5.045 4.740 -0.003 0.000 0.291 137 N C -0.388 175.311 175.510 0.316 0.000 1.083 137 N CA -0.242 52.983 53.050 0.291 0.000 0.951 137 N CB 0.797 39.426 38.487 0.238 0.000 1.164 137 N HN 0.381 nan 8.380 nan 0.000 0.480 138 N N 1.824 120.661 118.700 0.228 0.000 2.676 138 N HA -0.241 4.497 4.740 -0.003 0.000 0.290 138 N C -1.285 174.354 175.510 0.216 0.000 1.109 138 N CA 1.018 54.151 53.050 0.139 0.000 0.779 138 N CB -1.160 37.386 38.487 0.099 0.000 0.947 138 N HN 0.465 nan 8.380 nan 0.000 0.566 139 F N -0.427 119.571 119.950 0.079 0.000 2.620 139 F HA 0.807 5.332 4.527 -0.003 0.000 0.320 139 F C -0.908 175.049 175.800 0.261 0.000 1.069 139 F CA -1.401 56.630 58.000 0.051 0.000 0.953 139 F CB 1.449 40.306 39.000 -0.238 0.000 1.322 139 F HN 0.075 nan 8.300 nan 0.000 0.479 140 Y N 1.628 122.117 120.300 0.315 0.000 2.482 140 Y HA 0.622 5.170 4.550 -0.004 0.000 0.334 140 Y C -3.089 173.118 175.900 0.511 0.000 1.091 140 Y CA -2.186 56.116 58.100 0.336 0.000 1.027 140 Y CB 2.609 41.181 38.460 0.187 0.000 1.306 140 Y HN 0.463 nan 8.280 nan 0.000 0.446 141 P HA 0.262 nan 4.420 nan 0.000 0.297 141 P C 0.120 177.388 177.300 -0.052 0.000 1.303 141 P CA -0.268 62.408 63.100 -0.706 0.000 0.753 141 P CB 0.725 32.036 31.700 -0.648 0.000 1.281 142 R N -0.248 120.057 120.500 -0.326 0.000 2.148 142 R HA -0.056 4.281 4.340 -0.003 0.000 0.223 142 R C -0.209 176.108 176.300 0.029 0.000 1.088 142 R CA 1.037 56.891 56.100 -0.411 0.000 0.985 142 R CB -0.361 29.355 30.300 -0.973 0.000 0.880 142 R HN 0.369 nan 8.270 nan 0.000 0.451 143 E N 0.746 120.953 120.200 0.012 0.000 2.417 143 E HA 0.269 4.617 4.350 -0.003 0.000 0.261 143 E C -1.047 175.645 176.600 0.154 0.000 1.000 143 E CA 0.710 57.136 56.400 0.043 0.000 0.919 143 E CB 1.433 31.116 29.700 -0.028 0.000 0.955 143 E HN 0.415 nan 8.360 nan 0.000 0.455 144 A N 3.622 126.496 122.820 0.090 0.000 2.518 144 A HA 0.342 4.660 4.320 -0.003 0.000 0.295 144 A C -1.094 176.477 177.584 -0.020 0.000 1.052 144 A CA -1.018 51.042 52.037 0.038 0.000 0.824 144 A CB 0.798 19.759 19.000 -0.064 0.000 1.325 144 A HN 0.460 nan 8.150 nan 0.000 0.394 145 K N 1.584 121.960 120.400 -0.041 0.000 2.248 145 K HA 0.563 4.881 4.320 -0.003 0.000 0.281 145 K C -0.602 175.941 176.600 -0.096 0.000 1.054 145 K CA -0.403 55.853 56.287 -0.052 0.000 0.903 145 K CB 1.794 34.268 32.500 -0.044 0.000 1.077 145 K HN 0.379 nan 8.250 nan 0.000 0.474 146 V N 3.025 122.876 119.914 -0.105 0.000 2.513 146 V HA 0.293 4.411 4.120 -0.003 0.000 0.299 146 V C -0.395 175.577 176.094 -0.204 0.000 1.035 146 V CA -0.779 61.406 62.300 -0.193 0.000 0.889 146 V CB 1.606 33.303 31.823 -0.210 0.000 0.988 146 V HN 0.672 nan 8.190 nan 0.000 0.440 147 Q N 2.018 121.637 119.800 -0.302 0.000 2.433 147 Q HA 0.607 4.945 4.340 -0.003 0.000 0.279 147 Q C -1.959 173.825 176.000 -0.360 0.000 1.105 147 Q CA -0.386 55.291 55.803 -0.210 0.000 0.815 147 Q CB 2.439 31.111 28.738 -0.110 0.000 1.403 147 Q HN 0.676 nan 8.270 nan 0.000 0.435 148 W N 1.443 122.744 121.300 0.002 0.000 2.761 148 W HA 0.652 5.310 4.660 -0.003 0.000 0.340 148 W C -0.721 175.784 176.519 -0.023 0.000 1.072 148 W CA -0.584 56.765 57.345 0.006 0.000 1.215 148 W CB 1.916 31.390 29.460 0.024 0.000 1.420 148 W HN 0.317 nan 8.180 nan 0.000 0.519 149 K N 2.066 122.625 120.400 0.264 0.000 2.535 149 K HA 0.549 4.867 4.320 -0.003 0.000 0.251 149 K C -1.344 175.249 176.600 -0.012 0.000 0.942 149 K CA -1.029 55.306 56.287 0.079 0.000 0.798 149 K CB 2.350 34.864 32.500 0.023 0.000 1.267 149 K HN 0.268 nan 8.250 nan 0.000 0.434 150 V N -0.798 119.030 119.914 -0.145 0.000 2.376 150 V HA 0.393 4.511 4.120 -0.003 0.000 0.287 150 V C -0.492 175.479 176.094 -0.204 0.000 1.015 150 V CA -0.841 61.246 62.300 -0.356 0.000 0.834 150 V CB 1.208 32.636 31.823 -0.659 0.000 1.001 150 V HN 0.837 nan 8.190 nan 0.000 0.428 151 D N 2.619 122.916 120.400 -0.171 0.000 2.811 151 D HA -0.214 4.424 4.640 -0.003 0.000 0.231 151 D C 0.449 176.719 176.300 -0.049 0.000 1.157 151 D CA 1.546 55.501 54.000 -0.075 0.000 0.716 151 D CB -1.274 39.528 40.800 0.003 0.000 1.077 151 D HN 0.978 nan 8.370 nan 0.000 0.428 152 N N -1.658 117.006 118.700 -0.059 0.000 2.726 152 N HA -0.153 4.585 4.740 -0.003 0.000 0.253 152 N C -0.720 174.772 175.510 -0.029 0.000 1.059 152 N CA 1.229 54.257 53.050 -0.037 0.000 0.701 152 N CB -1.200 37.269 38.487 -0.030 0.000 0.899 152 N HN 0.616 nan 8.380 nan 0.000 0.548 153 A N 0.895 123.691 122.820 -0.039 0.000 2.569 153 A HA 0.581 4.899 4.320 -0.003 0.000 0.282 153 A C 0.207 177.777 177.584 -0.024 0.000 1.165 153 A CA -0.623 51.395 52.037 -0.032 0.000 0.747 153 A CB 0.691 19.666 19.000 -0.040 0.000 1.215 153 A HN 0.234 nan 8.150 nan 0.000 0.431 154 L N 2.609 123.832 121.223 0.001 0.000 2.499 154 L HA 0.096 4.434 4.340 -0.003 0.000 0.273 154 L C 0.557 177.446 176.870 0.032 0.000 1.195 154 L CA 0.132 54.989 54.840 0.029 0.000 0.882 154 L CB 0.311 42.384 42.059 0.025 0.000 1.133 154 L HN 0.619 nan 8.230 nan 0.000 0.483 155 Q N 1.967 121.810 119.800 0.072 0.000 2.193 155 Q HA 0.591 4.929 4.340 -0.003 0.000 0.246 155 Q C -0.575 175.467 176.000 0.071 0.000 0.959 155 Q CA -0.383 55.452 55.803 0.053 0.000 0.904 155 Q CB 2.180 30.946 28.738 0.047 0.000 1.238 155 Q HN 0.631 nan 8.270 nan 0.000 0.469 156 S N -1.833 113.892 115.700 0.043 0.000 2.537 156 S HA 0.567 5.035 4.470 -0.003 0.000 0.270 156 S C 0.385 175.004 174.600 0.032 0.000 1.142 156 S CA 0.515 58.743 58.200 0.046 0.000 0.870 156 S CB 1.227 64.447 63.200 0.034 0.000 1.112 156 S HN 0.861 nan 8.310 nan 0.000 0.466 157 G N 3.818 112.641 108.800 0.038 0.000 2.507 157 G HA2 -0.335 3.623 3.960 -0.003 0.000 0.240 157 G HA3 -0.335 3.623 3.960 -0.003 0.000 0.240 157 G C 0.544 175.455 174.900 0.019 0.000 1.119 157 G CA 0.835 45.952 45.100 0.027 0.000 0.664 157 G HN 1.264 nan 8.290 nan 0.000 0.516 158 N N 0.801 119.504 118.700 0.005 0.000 2.362 158 N HA 0.338 5.076 4.740 -0.003 0.000 0.211 158 N C 0.133 175.619 175.510 -0.039 0.000 1.170 158 N CA 0.975 54.012 53.050 -0.022 0.000 0.828 158 N CB 0.552 39.012 38.487 -0.044 0.000 1.034 158 N HN 0.622 nan 8.380 nan 0.000 0.475 159 S N -0.256 115.452 115.700 0.013 0.000 2.532 159 S HA 0.392 4.860 4.470 -0.003 0.000 0.299 159 S C -1.268 173.388 174.600 0.093 0.000 1.105 159 S CA -0.620 57.611 58.200 0.052 0.000 1.018 159 S CB 1.350 64.656 63.200 0.177 0.000 1.021 159 S HN 0.281 nan 8.310 nan 0.000 0.483 160 Q N 2.477 122.335 119.800 0.097 0.000 2.365 160 Q HA 0.475 4.812 4.340 -0.003 0.000 0.269 160 Q C -0.995 175.086 176.000 0.134 0.000 1.061 160 Q CA -0.784 55.078 55.803 0.097 0.000 0.816 160 Q CB 2.252 31.028 28.738 0.064 0.000 1.325 160 Q HN 0.808 nan 8.270 nan 0.000 0.446 161 E N 0.185 120.458 120.200 0.122 0.000 2.336 161 E HA 0.696 5.044 4.350 -0.003 0.000 0.267 161 E C -1.186 175.477 176.600 0.105 0.000 0.906 161 E CA -0.955 55.523 56.400 0.130 0.000 0.781 161 E CB 2.236 32.016 29.700 0.132 0.000 1.261 161 E HN 0.314 nan 8.360 nan 0.000 0.436 162 S N 1.222 116.989 115.700 0.113 0.000 2.668 162 S HA 0.358 4.826 4.470 -0.003 0.000 0.277 162 S C -1.676 172.994 174.600 0.117 0.000 1.170 162 S CA -0.720 57.540 58.200 0.100 0.000 0.994 162 S CB 1.647 64.901 63.200 0.089 0.000 1.051 162 S HN 0.497 nan 8.310 nan 0.000 0.484 163 V N 5.634 125.616 119.914 0.113 0.000 2.540 163 V HA 0.755 4.873 4.120 -0.003 0.000 0.302 163 V C 0.539 176.714 176.094 0.135 0.000 1.035 163 V CA 0.061 62.444 62.300 0.138 0.000 0.873 163 V CB 1.572 33.477 31.823 0.137 0.000 0.992 163 V HN 1.158 nan 8.190 nan 0.000 0.428 164 T N 3.110 117.750 114.554 0.143 0.000 2.795 164 T HA 0.255 4.603 4.350 -0.003 0.000 0.314 164 T C 0.167 174.975 174.700 0.181 0.000 1.069 164 T CA 0.021 62.195 62.100 0.123 0.000 1.071 164 T CB 0.841 69.760 68.868 0.086 0.000 0.988 164 T HN 0.812 nan 8.240 nan 0.000 0.543 165 E N -0.009 120.267 120.200 0.128 0.000 2.342 165 E HA 0.188 4.536 4.350 -0.003 0.000 0.257 165 E C -0.003 176.592 176.600 -0.008 0.000 1.150 165 E CA -0.514 55.976 56.400 0.150 0.000 0.926 165 E CB 0.683 30.441 29.700 0.096 0.000 1.074 165 E HN 0.727 nan 8.360 nan 0.000 0.449 166 Q N 1.644 121.352 119.800 -0.154 0.000 2.263 166 Q HA -0.070 4.268 4.340 -0.003 0.000 0.289 166 Q C -0.425 175.402 176.000 -0.288 0.000 1.061 166 Q CA -0.044 55.410 55.803 -0.581 0.000 0.927 166 Q CB 0.465 28.878 28.738 -0.540 0.000 1.154 166 Q HN 0.469 nan 8.270 nan 0.000 0.378 167 D N 1.296 121.517 120.400 -0.298 0.000 2.478 167 D HA -0.089 4.549 4.640 -0.003 0.000 0.234 167 D C 0.755 176.986 176.300 -0.114 0.000 1.154 167 D CA 0.626 54.532 54.000 -0.156 0.000 0.874 167 D CB 1.009 41.726 40.800 -0.138 0.000 1.198 167 D HN 0.679 nan 8.370 nan 0.000 0.455 168 S N 2.583 118.245 115.700 -0.063 0.000 2.478 168 S HA 0.023 4.491 4.470 -0.003 0.000 0.222 168 S C 1.387 175.968 174.600 -0.032 0.000 1.008 168 S CA 0.308 58.487 58.200 -0.035 0.000 0.928 168 S CB 0.325 63.519 63.200 -0.010 0.000 0.781 168 S HN 0.421 nan 8.310 nan 0.000 0.518 169 K N 1.365 121.742 120.400 -0.038 0.000 2.108 169 K HA 0.049 4.367 4.320 -0.003 0.000 0.204 169 K C 0.875 177.449 176.600 -0.045 0.000 1.036 169 K CA 1.359 57.628 56.287 -0.031 0.000 0.965 169 K CB -0.127 32.360 32.500 -0.022 0.000 0.804 169 K HN 0.556 nan 8.250 nan 0.000 0.454 170 D N -0.614 119.752 120.400 -0.057 0.000 2.440 170 D HA 0.063 4.701 4.640 -0.003 0.000 0.216 170 D C -0.340 175.895 176.300 -0.108 0.000 1.150 170 D CA -0.068 53.892 54.000 -0.066 0.000 0.832 170 D CB 0.538 41.315 40.800 -0.039 0.000 0.992 170 D HN -0.135 nan 8.370 nan 0.000 0.502 171 S N -0.272 115.345 115.700 -0.138 0.000 3.581 171 S HA -0.154 4.314 4.470 -0.003 0.000 0.354 171 S C 0.166 174.618 174.600 -0.247 0.000 1.059 171 S CA 1.097 59.174 58.200 -0.206 0.000 1.060 171 S CB -2.402 60.671 63.200 -0.210 0.000 0.908 171 S HN 0.784 nan 8.310 nan 0.000 0.475 172 T N -0.920 113.499 114.554 -0.225 0.000 2.824 172 T HA 0.688 5.036 4.350 -0.003 0.000 0.282 172 T C -0.177 174.330 174.700 -0.322 0.000 0.993 172 T CA -0.787 61.202 62.100 -0.185 0.000 0.967 172 T CB 0.944 69.779 68.868 -0.053 0.000 0.960 172 T HN 0.156 nan 8.240 nan 0.000 0.441 173 Y N 1.291 121.394 120.300 -0.329 0.000 2.330 173 Y HA 0.492 5.040 4.550 -0.004 0.000 0.341 173 Y C 1.095 176.696 175.900 -0.498 0.000 1.278 173 Y CA -0.268 57.568 58.100 -0.440 0.000 1.453 173 Y CB 0.870 38.984 38.460 -0.576 0.000 1.342 173 Y HN 0.695 nan 8.280 nan 0.000 0.590 174 S N 1.764 117.469 115.700 0.008 0.000 2.575 174 S HA 0.510 4.978 4.470 -0.003 0.000 0.278 174 S C -1.360 173.434 174.600 0.324 0.000 1.139 174 S CA -0.778 57.561 58.200 0.232 0.000 0.954 174 S CB 1.356 64.653 63.200 0.162 0.000 1.054 174 S HN 0.560 nan 8.310 nan 0.000 0.483 175 L N 2.267 123.776 121.223 0.477 0.000 2.322 175 L HA 0.892 5.230 4.340 -0.003 0.000 0.269 175 L C -0.498 176.498 176.870 0.210 0.000 1.012 175 L CA -0.155 54.874 54.840 0.316 0.000 0.815 175 L CB 1.946 44.199 42.059 0.324 0.000 1.295 175 L HN 0.668 nan 8.230 nan 0.000 0.438 176 S N 1.901 117.706 115.700 0.175 0.000 2.677 176 S HA 0.544 5.012 4.470 -0.003 0.000 0.283 176 S C -1.315 173.395 174.600 0.183 0.000 1.159 176 S CA -0.449 57.855 58.200 0.175 0.000 1.001 176 S CB 1.495 64.793 63.200 0.164 0.000 1.032 176 S HN 0.672 nan 8.310 nan 0.000 0.487 177 S N 3.329 119.168 115.700 0.232 0.000 2.519 177 S HA 0.710 5.178 4.470 -0.003 0.000 0.309 177 S C -0.824 174.067 174.600 0.485 0.000 1.100 177 S CA -0.293 58.106 58.200 0.331 0.000 1.059 177 S CB 1.244 64.631 63.200 0.312 0.000 1.008 177 S HN 0.748 nan 8.310 nan 0.000 0.478 178 T N 4.890 119.640 114.554 0.326 0.000 2.797 178 T HA 0.483 4.831 4.350 -0.003 0.000 0.279 178 T C -1.013 173.648 174.700 -0.064 0.000 0.991 178 T CA -0.386 61.811 62.100 0.163 0.000 0.979 178 T CB 1.099 70.020 68.868 0.089 0.000 0.943 178 T HN 0.500 nan 8.240 nan 0.000 0.444 179 L N 4.092 125.070 121.223 -0.407 0.000 2.276 179 L HA 0.505 4.843 4.340 -0.003 0.000 0.286 179 L C -0.204 176.486 176.870 -0.300 0.000 1.024 179 L CA 0.067 54.541 54.840 -0.610 0.000 0.826 179 L CB 0.951 42.234 42.059 -1.294 0.000 1.211 179 L HN 0.589 nan 8.230 nan 0.000 0.422 180 T N 6.554 121.000 114.554 -0.179 0.000 2.758 180 T HA 0.661 5.009 4.350 -0.003 0.000 0.285 180 T C -0.370 174.288 174.700 -0.071 0.000 0.981 180 T CA -0.263 61.775 62.100 -0.103 0.000 0.965 180 T CB 0.569 69.399 68.868 -0.064 0.000 0.927 180 T HN 0.408 nan 8.240 nan 0.000 0.448 181 L N 2.233 123.431 121.223 -0.041 0.000 2.424 181 L HA 0.535 4.873 4.340 -0.003 0.000 0.258 181 L C 0.537 177.417 176.870 0.016 0.000 0.995 181 L CA -1.162 53.683 54.840 0.007 0.000 0.821 181 L CB 2.437 44.534 42.059 0.063 0.000 1.383 181 L HN 0.693 nan 8.230 nan 0.000 0.410 182 S N 0.012 115.731 115.700 0.031 0.000 2.584 182 S HA 0.072 4.540 4.470 -0.003 0.000 0.270 182 S C 0.830 175.471 174.600 0.067 0.000 1.346 182 S CA -0.426 57.791 58.200 0.029 0.000 1.018 182 S CB 1.081 64.299 63.200 0.030 0.000 0.899 182 S HN 0.773 nan 8.310 nan 0.000 0.542 183 K N 0.718 121.144 120.400 0.044 0.000 2.281 183 K HA -0.136 4.182 4.320 -0.003 0.000 0.203 183 K C 1.936 178.623 176.600 0.144 0.000 1.046 183 K CA 1.172 57.507 56.287 0.080 0.000 0.938 183 K CB -0.703 31.817 32.500 0.034 0.000 0.737 183 K HN 0.765 nan 8.250 nan 0.000 0.458 184 A N 1.000 123.884 122.820 0.108 0.000 1.930 184 A HA -0.088 4.230 4.320 -0.003 0.000 0.215 184 A C 1.297 178.960 177.584 0.132 0.000 1.176 184 A CA 1.458 53.557 52.037 0.102 0.000 0.632 184 A CB -0.104 18.936 19.000 0.067 0.000 0.819 184 A HN 0.322 nan 8.150 nan 0.000 0.445 185 D N -2.260 118.229 120.400 0.149 0.000 2.340 185 D HA 0.043 4.681 4.640 -0.003 0.000 0.220 185 D C 1.154 177.614 176.300 0.266 0.000 1.039 185 D CA 0.447 54.551 54.000 0.173 0.000 0.866 185 D CB -0.065 40.805 40.800 0.117 0.000 0.913 185 D HN 0.606 nan 8.370 nan 0.000 0.523 186 Y N 1.809 122.202 120.300 0.155 0.000 2.230 186 Y HA -0.046 4.502 4.550 -0.003 0.000 0.294 186 Y C 2.007 178.053 175.900 0.243 0.000 1.120 186 Y CA 0.999 59.232 58.100 0.221 0.000 1.129 186 Y CB 0.254 38.777 38.460 0.106 0.000 1.040 186 Y HN -0.245 nan 8.280 nan 0.000 0.519 187 E N 1.094 121.425 120.200 0.219 0.000 2.171 187 E HA -0.241 4.106 4.350 -0.003 0.000 0.197 187 E C 1.870 178.487 176.600 0.029 0.000 0.997 187 E CA 1.486 57.947 56.400 0.100 0.000 0.810 187 E CB -0.279 29.492 29.700 0.118 0.000 0.738 187 E HN 0.575 nan 8.360 nan 0.000 0.467 188 K N 0.226 120.664 120.400 0.063 0.000 1.987 188 K HA -0.144 4.174 4.320 -0.003 0.000 0.216 188 K C 0.771 177.273 176.600 -0.164 0.000 1.051 188 K CA 1.400 57.665 56.287 -0.036 0.000 0.942 188 K CB -0.378 32.143 32.500 0.035 0.000 0.722 188 K HN 0.253 nan 8.250 nan 0.000 0.444 189 H N -0.662 118.330 119.070 -0.131 0.000 2.482 189 H HA 0.154 4.708 4.556 -0.003 0.000 0.344 189 H C 0.857 176.059 175.328 -0.210 0.000 1.151 189 H CA -0.127 55.779 56.048 -0.238 0.000 1.300 189 H CB 1.710 31.211 29.762 -0.434 0.000 1.494 189 H HN 0.022 nan 8.280 nan 0.000 0.542 190 K N 0.918 121.259 120.400 -0.098 0.000 2.240 190 K HA 0.197 4.515 4.320 -0.003 0.000 0.202 190 K C -0.439 176.120 176.600 -0.069 0.000 1.053 190 K CA 0.316 56.575 56.287 -0.047 0.000 0.973 190 K CB 0.749 33.220 32.500 -0.048 0.000 0.924 190 K HN 0.305 nan 8.250 nan 0.000 0.477 191 V N 3.255 123.062 119.914 -0.177 0.000 2.304 191 V HA 0.236 4.354 4.120 -0.003 0.000 0.269 191 V C -1.184 174.713 176.094 -0.327 0.000 1.036 191 V CA -0.658 61.518 62.300 -0.206 0.000 0.840 191 V CB 0.201 31.944 31.823 -0.134 0.000 1.036 191 V HN 0.125 nan 8.190 nan 0.000 0.466 192 Y N 3.174 123.181 120.300 -0.488 0.000 2.320 192 Y HA 0.718 5.266 4.550 -0.003 0.000 0.334 192 Y C 0.538 176.317 175.900 -0.202 0.000 1.055 192 Y CA -0.290 57.609 58.100 -0.334 0.000 1.143 192 Y CB 1.548 39.784 38.460 -0.374 0.000 1.193 192 Y HN 0.674 nan 8.280 nan 0.000 0.477 193 A N 1.543 124.450 122.820 0.144 0.000 2.435 193 A HA 0.789 5.107 4.320 -0.003 0.000 0.296 193 A C -1.432 176.232 177.584 0.133 0.000 1.147 193 A CA -0.708 51.397 52.037 0.113 0.000 0.775 193 A CB 1.455 20.465 19.000 0.017 0.000 1.340 193 A HN 0.818 nan 8.150 nan 0.000 0.427 194 c N 0.919 119.482 118.600 -0.062 0.000 2.781 194 c HA 0.601 5.169 4.570 -0.003 0.000 0.348 194 c C -0.639 173.286 174.090 -0.276 0.000 1.051 194 c CA -0.372 55.745 56.329 -0.353 0.000 1.347 194 c CB -0.404 41.839 42.510 -0.445 0.000 1.846 194 c HN 0.924 nan 8.230 nan 0.000 0.473 195 E N 4.350 124.388 120.200 -0.270 0.000 2.146 195 E HA 0.605 4.953 4.350 -0.003 0.000 0.282 195 E C -0.381 176.092 176.600 -0.211 0.000 0.989 195 E CA -0.371 55.915 56.400 -0.189 0.000 0.799 195 E CB 1.359 30.983 29.700 -0.127 0.000 1.088 195 E HN 0.735 nan 8.360 nan 0.000 0.397 196 V N 1.624 121.429 119.914 -0.182 0.000 2.715 196 V HA 0.704 4.822 4.120 -0.003 0.000 0.310 196 V C -0.482 175.540 176.094 -0.119 0.000 1.054 196 V CA -0.485 61.710 62.300 -0.175 0.000 0.928 196 V CB 1.915 33.612 31.823 -0.209 0.000 1.007 196 V HN 0.624 nan 8.190 nan 0.000 0.437 197 T N 4.402 118.898 114.554 -0.097 0.000 2.890 197 T HA 0.488 4.836 4.350 -0.003 0.000 0.295 197 T C -0.986 173.710 174.700 -0.007 0.000 0.993 197 T CA -0.168 61.901 62.100 -0.053 0.000 0.979 197 T CB 0.207 69.043 68.868 -0.053 0.000 0.967 197 T HN 1.010 nan 8.240 nan 0.000 0.441 198 H N 2.316 121.320 119.070 -0.110 0.000 2.690 198 H HA 0.289 4.843 4.556 -0.003 0.000 0.368 198 H C 0.891 176.193 175.328 -0.042 0.000 1.150 198 H CA -0.584 55.407 56.048 -0.094 0.000 1.174 198 H CB 2.119 31.797 29.762 -0.140 0.000 1.684 198 H HN 0.711 nan 8.280 nan 0.000 0.538 199 Q N 2.889 122.327 119.800 -0.603 0.000 2.029 199 Q HA -0.121 4.217 4.340 -0.003 0.000 0.209 199 Q C 0.865 176.731 176.000 -0.223 0.000 0.999 199 Q CA 2.114 57.691 55.803 -0.376 0.000 0.857 199 Q CB -0.558 27.951 28.738 -0.381 0.000 0.926 199 Q HN 0.836 nan 8.270 nan 0.000 0.415 200 G N 0.995 109.661 108.800 -0.224 0.000 3.392 200 G HA2 0.317 4.275 3.960 -0.003 0.000 0.247 200 G HA3 0.317 4.275 3.960 -0.003 0.000 0.247 200 G C -0.660 174.309 174.900 0.116 0.000 1.161 200 G CA -0.251 44.874 45.100 0.042 0.000 1.739 200 G HN 0.215 nan 8.290 nan 0.000 0.619 201 L N 0.442 121.695 121.223 0.050 0.000 2.492 201 L HA 0.362 4.700 4.340 -0.003 0.000 0.259 201 L C 1.319 178.191 176.870 0.004 0.000 1.229 201 L CA -0.968 53.898 54.840 0.045 0.000 0.903 201 L CB 0.944 43.040 42.059 0.062 0.000 1.114 201 L HN 0.286 nan 8.230 nan 0.000 0.494 202 R N 0.356 120.857 120.500 0.002 0.000 2.228 202 R HA -0.134 4.204 4.340 -0.003 0.000 0.264 202 R C 0.202 176.493 176.300 -0.015 0.000 1.179 202 R CA 1.516 57.611 56.100 -0.008 0.000 0.998 202 R CB -1.373 28.924 30.300 -0.004 0.000 0.885 202 R HN 0.570 nan 8.270 nan 0.000 0.466 203 S N -2.411 113.279 115.700 -0.017 0.000 2.543 203 S HA 0.509 4.977 4.470 -0.003 0.000 0.273 203 S C -3.044 171.537 174.600 -0.032 0.000 1.152 203 S CA -1.993 56.193 58.200 -0.024 0.000 0.910 203 S CB 2.215 65.402 63.200 -0.022 0.000 1.105 203 S HN -0.140 nan 8.310 nan 0.000 0.465 204 P HA 0.061 nan 4.420 nan 0.000 0.257 204 P C -0.494 176.770 177.300 -0.059 0.000 1.153 204 P CA 0.135 63.203 63.100 -0.053 0.000 0.762 204 P CB 0.137 31.805 31.700 -0.054 0.000 0.743 205 V N 4.403 124.273 119.914 -0.073 0.000 2.904 205 V HA 0.430 4.548 4.120 -0.003 0.000 0.305 205 V C 0.677 176.713 176.094 -0.097 0.000 1.067 205 V CA 0.167 62.418 62.300 -0.082 0.000 1.044 205 V CB 1.659 33.426 31.823 -0.094 0.000 1.050 205 V HN 0.563 nan 8.190 nan 0.000 0.475 206 T N 3.131 117.632 114.554 -0.088 0.000 2.896 206 T HA 0.599 4.947 4.350 -0.003 0.000 0.297 206 T C -1.068 173.587 174.700 -0.075 0.000 1.108 206 T CA -0.993 61.055 62.100 -0.086 0.000 1.004 206 T CB 1.899 70.730 68.868 -0.062 0.000 1.159 206 T HN 0.477 nan 8.240 nan 0.000 0.499 207 K N 2.025 122.392 120.400 -0.055 0.000 2.615 207 K HA 0.597 4.915 4.320 -0.003 0.000 0.249 207 K C -0.656 175.993 176.600 0.082 0.000 0.977 207 K CA -0.564 55.715 56.287 -0.013 0.000 0.833 207 K CB 2.126 34.592 32.500 -0.056 0.000 1.208 207 K HN 0.877 nan 8.250 nan 0.000 0.443 208 S N 1.679 117.449 115.700 0.116 0.000 2.823 208 S HA 0.927 5.395 4.470 -0.003 0.000 0.316 208 S C -0.283 174.514 174.600 0.329 0.000 1.116 208 S CA -0.546 57.742 58.200 0.147 0.000 0.911 208 S CB 1.515 64.733 63.200 0.030 0.000 1.276 208 S HN 0.598 nan 8.310 nan 0.000 0.565 209 F N -2.280 117.729 119.950 0.098 0.000 4.027 209 F HA 0.627 5.152 4.527 -0.004 0.000 0.316 209 F C -2.032 173.839 175.800 0.118 0.000 0.943 209 F CA -0.867 57.189 58.000 0.094 0.000 0.790 209 F CB 0.142 39.199 39.000 0.095 0.000 1.770 209 F HN 0.923 nan 8.300 nan 0.000 0.458 210 N N -0.415 118.520 118.700 0.392 0.000 3.227 210 N HA 0.298 5.035 4.740 -0.003 0.000 0.241 210 N C -1.372 174.369 175.510 0.384 0.000 1.480 210 N CA -0.974 52.211 53.050 0.226 0.000 0.886 210 N CB 1.436 39.984 38.487 0.102 0.000 1.406 210 N HN 0.660 nan 8.380 nan 0.000 0.514 211 R N -0.498 120.143 120.500 0.234 0.000 2.849 211 R HA 0.343 4.681 4.340 -0.003 0.000 0.238 211 R C 0.633 177.025 176.300 0.153 0.000 1.403 211 R CA 0.242 56.471 56.100 0.214 0.000 1.303 211 R CB -0.540 29.853 30.300 0.155 0.000 1.191 211 R HN 0.621 nan 8.270 nan 0.000 0.533 212 G N -0.101 108.789 108.800 0.150 0.000 4.487 212 G HA2 0.144 4.102 3.960 -0.003 0.000 0.339 212 G HA3 0.144 4.102 3.960 -0.003 0.000 0.339 212 G C -0.620 174.338 174.900 0.098 0.000 1.482 212 G CA -0.375 44.788 45.100 0.104 0.000 1.069 212 G HN 0.234 nan 8.290 nan 0.000 0.515 213 E N 0.000 120.254 120.200 0.089 0.000 2.725 213 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 213 E CA 0.000 56.442 56.400 0.070 0.000 0.976 213 E CB 0.000 29.736 29.700 0.059 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440