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_C 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 2.523 123.098 120.570 0.009 0.000 2.378 2 I HA 0.219 4.389 4.170 0.000 0.000 0.291 2 I C -0.026 176.101 176.117 0.018 0.000 0.992 2 I CA -0.734 60.575 61.300 0.016 0.000 1.154 2 I CB 1.864 39.873 38.000 0.014 0.000 1.315 2 I HN 0.047 nan 8.210 nan 0.000 0.448 3 Q N 6.129 125.947 119.800 0.031 0.000 2.279 3 Q HA 0.451 4.791 4.340 0.000 0.000 0.256 3 Q C -0.739 175.301 176.000 0.067 0.000 0.937 3 Q CA 0.083 55.913 55.803 0.046 0.000 0.933 3 Q CB 1.100 29.870 28.738 0.052 0.000 1.189 3 Q HN 0.377 nan 8.270 nan 0.000 0.417 4 M N 1.732 121.386 119.600 0.089 0.000 2.336 4 M HA 0.447 4.927 4.480 0.000 0.000 0.342 4 M C -0.582 175.863 176.300 0.242 0.000 1.128 4 M CA -0.337 55.032 55.300 0.115 0.000 1.016 4 M CB 1.616 34.258 32.600 0.069 0.000 1.665 4 M HN 0.462 nan 8.290 nan 0.000 0.445 5 T N 3.159 117.816 114.554 0.171 0.000 2.829 5 T HA 0.587 4.937 4.350 0.000 0.000 0.280 5 T C -0.276 174.363 174.700 -0.102 0.000 0.999 5 T CA -0.691 61.480 62.100 0.119 0.000 0.983 5 T CB 2.008 70.923 68.868 0.078 0.000 0.968 5 T HN 0.494 nan 8.240 nan 0.000 0.446 6 Q N 1.116 120.567 119.800 -0.581 0.000 2.387 6 Q HA 0.732 5.072 4.340 0.000 0.000 0.273 6 Q C -0.932 174.790 176.000 -0.463 0.000 1.089 6 Q CA -0.866 54.672 55.803 -0.441 0.000 0.824 6 Q CB 2.430 30.937 28.738 -0.385 0.000 1.367 6 Q HN 0.630 nan 8.270 nan 0.000 0.443 7 S N 1.590 117.186 115.700 -0.174 0.000 2.572 7 S HA 0.643 5.113 4.470 0.000 0.000 0.274 7 S C -2.785 171.791 174.600 -0.040 0.000 1.150 7 S CA -1.298 56.833 58.200 -0.116 0.000 0.944 7 S CB 1.360 64.520 63.200 -0.066 0.000 1.071 7 S HN 0.277 nan 8.310 nan 0.000 0.479 8 P HA 0.464 nan 4.420 nan 0.000 0.281 8 P C 0.403 177.679 177.300 -0.041 0.000 1.281 8 P CA -0.543 62.536 63.100 -0.034 0.000 0.811 8 P CB 0.622 32.322 31.700 0.001 0.000 1.154 9 S N -0.996 114.701 115.700 -0.005 0.000 2.355 9 S HA -0.010 4.460 4.470 0.000 0.000 0.222 9 S C 0.870 175.522 174.600 0.087 0.000 1.031 9 S CA 1.292 59.536 58.200 0.072 0.000 0.993 9 S CB -0.445 62.841 63.200 0.143 0.000 0.859 9 S HN 0.737 nan 8.310 nan 0.000 0.453 10 S N 0.324 116.066 115.700 0.070 0.000 2.588 10 S HA 0.771 5.241 4.470 0.000 0.000 0.275 10 S C -1.333 173.304 174.600 0.061 0.000 1.130 10 S CA -1.141 57.104 58.200 0.075 0.000 0.855 10 S CB 2.107 65.356 63.200 0.083 0.000 1.116 10 S HN 0.355 nan 8.310 nan 0.000 0.472 11 L N -1.801 119.463 121.223 0.068 0.000 2.565 11 L HA 0.837 5.177 4.340 0.000 0.000 0.261 11 L C -0.999 175.914 176.870 0.071 0.000 0.932 11 L CA -0.615 54.259 54.840 0.057 0.000 0.878 11 L CB 1.617 43.698 42.059 0.036 0.000 1.333 11 L HN 0.580 nan 8.230 nan 0.000 0.409 12 S N 1.619 117.362 115.700 0.071 0.000 2.541 12 S HA 0.973 5.443 4.470 0.000 0.000 0.283 12 S C -0.150 174.486 174.600 0.060 0.000 1.196 12 S CA -0.038 58.214 58.200 0.087 0.000 1.062 12 S CB 1.531 64.797 63.200 0.109 0.000 1.009 12 S HN 1.204 nan 8.310 nan 0.000 0.502 13 A N 1.962 124.814 122.820 0.053 0.000 2.513 13 A HA 0.648 4.968 4.320 0.000 0.000 0.296 13 A C -0.296 177.293 177.584 0.009 0.000 1.052 13 A CA -0.765 51.286 52.037 0.024 0.000 0.714 13 A CB 1.004 20.008 19.000 0.008 0.000 1.279 13 A HN 0.600 nan 8.150 nan 0.000 0.397 14 S N 0.310 116.008 115.700 -0.003 0.000 2.572 14 S HA 0.328 4.798 4.470 0.000 0.000 0.279 14 S C 0.716 175.296 174.600 -0.033 0.000 1.341 14 S CA -0.057 58.129 58.200 -0.023 0.000 1.043 14 S CB 1.321 64.508 63.200 -0.021 0.000 0.887 14 S HN 1.713 nan 8.310 nan 0.000 0.516 15 V N 3.225 123.112 119.914 -0.046 0.000 2.673 15 V HA 0.470 4.590 4.120 0.000 0.000 0.303 15 V C 1.235 177.301 176.094 -0.047 0.000 1.046 15 V CA 1.561 63.833 62.300 -0.047 0.000 1.126 15 V CB 0.036 31.827 31.823 -0.053 0.000 0.934 15 V HN 1.259 nan 8.190 nan 0.000 0.487 16 G N 4.255 113.023 108.800 -0.054 0.000 2.279 16 G HA2 -0.206 3.754 3.960 0.000 0.000 0.223 16 G HA3 -0.206 3.754 3.960 0.000 0.000 0.223 16 G C 0.078 174.940 174.900 -0.064 0.000 1.015 16 G CA 0.221 45.285 45.100 -0.059 0.000 0.621 16 G HN 0.830 nan 8.290 nan 0.000 0.506 17 D N 0.230 120.596 120.400 -0.057 0.000 2.372 17 D HA 0.445 5.085 4.640 0.000 0.000 0.243 17 D C 0.976 177.228 176.300 -0.080 0.000 1.297 17 D CA 0.152 54.117 54.000 -0.059 0.000 0.958 17 D CB 0.351 41.124 40.800 -0.045 0.000 1.114 17 D HN 0.589 nan 8.370 nan 0.000 0.496 18 R N 0.204 120.653 120.500 -0.084 0.000 2.310 18 R HA 0.448 4.788 4.340 0.000 0.000 0.324 18 R C -1.633 174.600 176.300 -0.111 0.000 0.955 18 R CA -0.609 55.424 56.100 -0.112 0.000 0.830 18 R CB 0.615 30.848 30.300 -0.112 0.000 1.154 18 R HN 0.106 nan 8.270 nan 0.000 0.458 19 V N 3.877 123.707 119.914 -0.139 0.000 2.439 19 V HA 0.332 4.452 4.120 0.000 0.000 0.282 19 V C 0.035 176.021 176.094 -0.180 0.000 1.039 19 V CA -0.374 61.846 62.300 -0.132 0.000 0.913 19 V CB 1.727 33.478 31.823 -0.120 0.000 0.983 19 V HN 0.807 nan 8.190 nan 0.000 0.460 20 T N 6.438 120.912 114.554 -0.133 0.000 2.809 20 T HA 0.643 4.993 4.350 0.000 0.000 0.284 20 T C -0.443 174.204 174.700 -0.088 0.000 0.992 20 T CA -0.151 61.866 62.100 -0.138 0.000 0.957 20 T CB 0.574 69.380 68.868 -0.103 0.000 0.942 20 T HN 0.404 nan 8.240 nan 0.000 0.439 21 I N 3.749 124.264 120.570 -0.091 0.000 2.433 21 I HA 0.423 4.593 4.170 0.000 0.000 0.292 21 I C 0.635 176.789 176.117 0.062 0.000 1.001 21 I CA -0.930 60.365 61.300 -0.008 0.000 1.119 21 I CB 2.086 40.098 38.000 0.019 0.000 1.289 21 I HN 0.571 nan 8.210 nan 0.000 0.438 22 T N 1.809 116.440 114.554 0.129 0.000 2.859 22 T HA 0.488 4.838 4.350 0.000 0.000 0.281 22 T C -0.628 174.259 174.700 0.312 0.000 1.005 22 T CA -0.660 61.565 62.100 0.208 0.000 1.025 22 T CB 1.653 70.586 68.868 0.109 0.000 0.977 22 T HN 0.610 nan 8.240 nan 0.000 0.458 23 c N 3.091 121.952 118.600 0.434 0.000 2.417 23 c HA 0.681 5.251 4.570 0.000 0.000 0.324 23 c C -0.961 173.301 174.090 0.286 0.000 1.240 23 c CA -0.315 56.199 56.329 0.309 0.000 1.632 23 c CB 0.826 43.452 42.510 0.193 0.000 2.241 23 c HN 1.030 nan 8.230 nan 0.000 0.499 24 Q N 3.734 123.639 119.800 0.176 0.000 2.295 24 Q HA 0.580 4.920 4.340 0.000 0.000 0.259 24 Q C -0.786 175.294 176.000 0.133 0.000 0.966 24 Q CA -0.210 55.695 55.803 0.169 0.000 0.763 24 Q CB 1.742 30.543 28.738 0.106 0.000 1.283 24 Q HN 0.845 nan 8.270 nan 0.000 0.445 25 A N 1.268 124.184 122.820 0.161 0.000 2.304 25 A HA 0.437 4.757 4.320 0.000 0.000 0.301 25 A C 1.145 178.782 177.584 0.088 0.000 1.132 25 A CA -0.191 51.910 52.037 0.107 0.000 0.819 25 A CB 0.675 19.741 19.000 0.110 0.000 1.094 25 A HN 0.868 nan 8.150 nan 0.000 0.492 26 S N 0.876 116.617 115.700 0.067 0.000 2.419 26 S HA -0.114 4.356 4.470 0.000 0.000 0.235 26 S C 0.703 175.334 174.600 0.052 0.000 1.019 26 S CA 1.390 59.623 58.200 0.056 0.000 0.982 26 S CB -0.452 62.777 63.200 0.047 0.000 0.789 26 S HN 0.987 nan 8.310 nan 0.000 0.490 27 Q N 0.169 120.002 119.800 0.056 0.000 2.462 27 Q HA 0.409 4.749 4.340 0.000 0.000 0.285 27 Q C -1.925 174.115 176.000 0.066 0.000 1.035 27 Q CA -0.970 54.865 55.803 0.052 0.000 0.799 27 Q CB 0.829 29.593 28.738 0.044 0.000 1.452 27 Q HN 0.036 nan 8.270 nan 0.000 0.404 28 D N 1.989 122.423 120.400 0.056 0.000 2.520 28 D HA -0.004 4.636 4.640 0.000 0.000 0.243 28 D C 0.398 176.743 176.300 0.076 0.000 1.160 28 D CA 0.379 54.414 54.000 0.059 0.000 0.877 28 D CB 0.283 41.103 40.800 0.033 0.000 1.150 28 D HN 0.574 nan 8.370 nan 0.000 0.494 29 I N 0.228 120.860 120.570 0.103 0.000 3.707 29 I HA 0.377 4.547 4.170 0.000 0.000 0.330 29 I C 0.761 176.873 176.117 -0.007 0.000 1.572 29 I CA -0.891 60.470 61.300 0.102 0.000 1.104 29 I CB 0.088 38.137 38.000 0.083 0.000 1.240 29 I HN 0.227 nan 8.210 nan 0.000 0.475 30 R N 3.184 123.641 120.500 -0.071 0.000 3.772 30 R HA -0.308 4.032 4.340 0.000 0.000 0.480 30 R C 0.907 177.118 176.300 -0.149 0.000 0.241 30 R CA 2.490 58.443 56.100 -0.245 0.000 1.508 30 R CB -1.138 28.772 30.300 -0.650 0.000 0.956 30 R HN 0.831 nan 8.270 nan 0.000 0.583 31 N N 0.187 118.659 118.700 -0.381 0.000 2.275 31 N HA 0.023 4.763 4.740 0.000 0.000 0.236 31 N C -0.786 174.686 175.510 -0.064 0.000 1.154 31 N CA 0.095 53.115 53.050 -0.049 0.000 0.866 31 N CB 0.448 38.920 38.487 -0.025 0.000 1.093 31 N HN 0.412 nan 8.380 nan 0.000 0.515 32 Y N 1.576 121.855 120.300 -0.035 0.000 2.623 32 Y HA 0.446 4.997 4.550 0.000 0.000 0.341 32 Y C 0.028 175.510 175.900 -0.697 0.000 1.292 32 Y CA -0.880 57.006 58.100 -0.357 0.000 1.840 32 Y CB -0.308 37.916 38.460 -0.393 0.000 1.865 32 Y HN 0.132 nan 8.280 nan 0.000 0.440 33 L N 2.252 123.286 121.223 -0.316 0.000 2.505 33 L HA 0.584 4.924 4.340 0.000 0.000 0.266 33 L C -1.597 175.141 176.870 -0.221 0.000 0.954 33 L CA -0.541 54.028 54.840 -0.452 0.000 0.852 33 L CB 1.516 43.003 42.059 -0.954 0.000 1.282 33 L HN 0.195 nan 8.230 nan 0.000 0.403 34 N N 3.202 121.790 118.700 -0.186 0.000 2.370 34 N HA 0.499 5.239 4.740 0.000 0.000 0.303 34 N C -1.849 173.413 175.510 -0.414 0.000 1.103 34 N CA -0.164 52.792 53.050 -0.157 0.000 0.848 34 N CB 1.587 40.053 38.487 -0.034 0.000 1.235 34 N HN 0.483 nan 8.380 nan 0.000 0.496 35 W N 1.203 122.324 121.300 -0.298 0.000 2.475 35 W HA 0.427 5.087 4.660 0.000 0.000 0.317 35 W C -0.664 175.563 176.519 -0.487 0.000 1.046 35 W CA -0.511 56.659 57.345 -0.292 0.000 1.215 35 W CB 0.770 30.068 29.460 -0.270 0.000 1.335 35 W HN 0.373 nan 8.180 nan 0.000 0.471 36 Y N 1.511 121.892 120.300 0.135 0.000 2.468 36 Y HA 0.381 4.931 4.550 0.000 0.000 0.342 36 Y C 0.033 175.921 175.900 -0.021 0.000 1.021 36 Y CA -1.273 56.865 58.100 0.063 0.000 1.079 36 Y CB 2.075 40.582 38.460 0.078 0.000 1.226 36 Y HN 0.273 nan 8.280 nan 0.000 0.460 37 Q N 3.222 123.028 119.800 0.011 0.000 2.320 37 Q HA 0.276 4.616 4.340 0.000 0.000 0.268 37 Q C -1.591 174.304 176.000 -0.175 0.000 1.023 37 Q CA -0.763 54.842 55.803 -0.329 0.000 0.744 37 Q CB 1.639 30.113 28.738 -0.440 0.000 1.246 37 Q HN 0.830 nan 8.270 nan 0.000 0.462 38 Q N 4.801 124.505 119.800 -0.159 0.000 2.425 38 Q HA 0.270 4.610 4.340 0.000 0.000 0.254 38 Q C -0.738 175.215 176.000 -0.078 0.000 1.032 38 Q CA -0.610 55.171 55.803 -0.037 0.000 0.798 38 Q CB 0.956 29.764 28.738 0.116 0.000 1.210 38 Q HN 0.462 nan 8.270 nan 0.000 0.491 39 K N 3.034 123.395 120.400 -0.066 0.000 2.234 39 K HA 0.175 4.495 4.320 0.000 0.000 0.251 39 K C -2.351 174.245 176.600 -0.006 0.000 1.011 39 K CA -1.384 54.881 56.287 -0.037 0.000 0.889 39 K CB -0.194 32.296 32.500 -0.016 0.000 1.011 39 K HN 0.487 nan 8.250 nan 0.000 0.505 40 P HA 0.024 nan 4.420 nan 0.000 0.271 40 P C 0.682 177.992 177.300 0.017 0.000 1.233 40 P CA 0.682 63.794 63.100 0.021 0.000 0.764 40 P CB 0.486 32.201 31.700 0.026 0.000 0.825 41 G N 3.209 112.021 108.800 0.020 0.000 2.640 41 G HA2 -0.278 3.682 3.960 0.000 0.000 0.226 41 G HA3 -0.278 3.682 3.960 0.000 0.000 0.226 41 G C 0.427 175.332 174.900 0.007 0.000 1.222 41 G CA -0.038 45.071 45.100 0.014 0.000 0.729 41 G HN 0.533 nan 8.290 nan 0.000 0.516 42 K N 1.227 121.630 120.400 0.005 0.000 2.143 42 K HA 0.566 4.886 4.320 0.000 0.000 0.239 42 K C 0.650 177.249 176.600 -0.002 0.000 1.048 42 K CA 0.153 56.440 56.287 0.001 0.000 0.867 42 K CB 0.366 32.867 32.500 0.002 0.000 1.088 42 K HN 0.725 nan 8.250 nan 0.000 0.510 43 A N 1.444 124.260 122.820 -0.005 0.000 2.303 43 A HA 0.442 4.762 4.320 0.000 0.000 0.317 43 A C -2.273 175.308 177.584 -0.005 0.000 1.149 43 A CA -1.601 50.429 52.037 -0.013 0.000 0.822 43 A CB 0.054 19.044 19.000 -0.018 0.000 1.131 43 A HN 0.385 nan 8.150 nan 0.000 0.493 44 P HA 0.241 nan 4.420 nan 0.000 0.269 44 P C -0.620 176.715 177.300 0.058 0.000 1.211 44 P CA 0.194 63.306 63.100 0.019 0.000 0.781 44 P CB 0.334 32.009 31.700 -0.041 0.000 0.877 45 K N 0.933 121.400 120.400 0.112 0.000 2.464 45 K HA 0.533 4.853 4.320 0.000 0.000 0.253 45 K C -1.528 175.180 176.600 0.179 0.000 0.933 45 K CA -0.843 55.508 56.287 0.108 0.000 0.801 45 K CB 1.023 33.540 32.500 0.028 0.000 1.271 45 K HN 0.217 nan 8.250 nan 0.000 0.430 46 L N 5.675 126.982 121.223 0.138 0.000 2.281 46 L HA 0.334 4.674 4.340 0.000 0.000 0.285 46 L C -0.457 176.395 176.870 -0.031 0.000 1.074 46 L CA 0.420 55.249 54.840 -0.018 0.000 0.817 46 L CB 0.332 42.403 42.059 0.019 0.000 1.168 46 L HN 0.867 nan 8.230 nan 0.000 0.434 47 L N 4.533 125.708 121.223 -0.080 0.000 2.453 47 L HA 0.318 4.658 4.340 0.000 0.000 0.190 47 L C -0.153 176.789 176.870 0.119 0.000 1.093 47 L CA 0.069 54.910 54.840 0.001 0.000 0.834 47 L CB 0.176 42.188 42.059 -0.078 0.000 1.090 47 L HN 0.433 nan 8.230 nan 0.000 0.489 48 I N -0.356 120.301 120.570 0.144 0.000 2.509 48 I HA 0.247 4.417 4.170 0.000 0.000 0.293 48 I C -0.788 175.440 176.117 0.186 0.000 1.020 48 I CA -0.682 60.743 61.300 0.209 0.000 1.088 48 I CB 1.684 39.892 38.000 0.347 0.000 1.267 48 I HN -0.007 nan 8.210 nan 0.000 0.430 49 Y N 1.921 122.278 120.300 0.094 0.000 2.485 49 Y HA 0.690 5.240 4.550 0.000 0.000 0.345 49 Y C -0.438 175.556 175.900 0.156 0.000 0.998 49 Y CA -1.730 56.422 58.100 0.086 0.000 1.059 49 Y CB 1.079 39.569 38.460 0.050 0.000 1.234 49 Y HN 0.604 nan 8.280 nan 0.000 0.461 50 D N 2.761 123.338 120.400 0.294 0.000 2.904 50 D HA -0.086 4.554 4.640 0.000 0.000 0.231 50 D C 0.945 177.315 176.300 0.117 0.000 1.185 50 D CA 1.859 55.998 54.000 0.233 0.000 0.783 50 D CB -0.960 40.004 40.800 0.272 0.000 0.961 50 D HN 1.370 nan 8.370 nan 0.000 0.409 51 A N 0.206 123.124 122.820 0.164 0.000 1.467 51 A HA -0.364 3.956 4.320 0.000 0.000 0.224 51 A C 1.510 179.254 177.584 0.266 0.000 0.387 51 A CA 2.583 54.795 52.037 0.292 0.000 1.098 51 A CB -1.626 17.568 19.000 0.323 0.000 1.464 51 A HN 1.568 nan 8.150 nan 0.000 0.719 52 S N -0.771 114.993 115.700 0.107 0.000 2.941 52 S HA 0.559 5.029 4.470 0.000 0.000 0.248 52 S C -0.543 174.023 174.600 -0.057 0.000 0.962 52 S CA 0.178 58.409 58.200 0.053 0.000 1.092 52 S CB -0.174 63.052 63.200 0.044 0.000 1.113 52 S HN 0.663 nan 8.310 nan 0.000 0.512 53 N N 1.445 120.036 118.700 -0.183 0.000 2.354 53 N HA 0.477 5.217 4.740 0.000 0.000 0.287 53 N C -1.280 174.105 175.510 -0.208 0.000 1.016 53 N CA -0.258 52.574 53.050 -0.363 0.000 0.871 53 N CB 1.952 39.840 38.487 -0.999 0.000 1.299 53 N HN 0.219 nan 8.380 nan 0.000 0.482 54 S N 1.133 116.815 115.700 -0.031 0.000 2.489 54 S HA 0.150 4.620 4.470 0.000 0.000 0.277 54 S C 0.101 174.823 174.600 0.203 0.000 1.230 54 S CA -0.530 57.732 58.200 0.103 0.000 1.053 54 S CB 0.267 63.529 63.200 0.104 0.000 0.955 54 S HN 0.283 nan 8.310 nan 0.000 0.488 55 E N 2.178 122.533 120.200 0.259 0.000 2.438 55 E HA 0.026 4.376 4.350 0.000 0.000 0.261 55 E C 0.231 176.931 176.600 0.168 0.000 1.103 55 E CA 0.286 56.835 56.400 0.248 0.000 0.959 55 E CB 0.533 30.336 29.700 0.172 0.000 0.958 55 E HN 0.772 nan 8.360 nan 0.000 0.447 56 T N -0.950 113.682 114.554 0.130 0.000 2.794 56 T HA 0.464 4.814 4.350 0.000 0.000 0.296 56 T C 1.080 175.831 174.700 0.084 0.000 0.949 56 T CA -0.051 62.107 62.100 0.097 0.000 1.101 56 T CB 1.191 70.104 68.868 0.074 0.000 0.905 56 T HN 0.592 nan 8.240 nan 0.000 0.516 57 G N 1.992 110.842 108.800 0.084 0.000 2.308 57 G HA2 -0.264 3.696 3.960 0.000 0.000 0.221 57 G HA3 -0.264 3.696 3.960 0.000 0.000 0.221 57 G C 0.163 175.128 174.900 0.109 0.000 1.032 57 G CA -0.275 44.873 45.100 0.081 0.000 0.623 57 G HN 0.990 nan 8.290 nan 0.000 0.506 58 V N 4.184 124.178 119.914 0.133 0.000 2.557 58 V HA 0.278 4.398 4.120 0.000 0.000 0.301 58 V C -0.791 175.442 176.094 0.232 0.000 1.026 58 V CA -0.170 62.246 62.300 0.194 0.000 1.137 58 V CB 0.641 32.582 31.823 0.198 0.000 0.917 58 V HN 0.327 nan 8.190 nan 0.000 0.484 59 P HA -0.010 nan 4.420 nan 0.000 0.269 59 P C 0.807 178.176 177.300 0.114 0.000 1.200 59 P CA 0.272 63.484 63.100 0.187 0.000 0.779 59 P CB 0.305 32.116 31.700 0.185 0.000 0.841 60 S N 1.034 116.735 115.700 0.003 0.000 2.515 60 S HA -0.117 4.354 4.470 0.000 0.000 0.231 60 S C 1.370 175.913 174.600 -0.095 0.000 0.987 60 S CA 0.401 58.587 58.200 -0.023 0.000 0.936 60 S CB -0.522 62.659 63.200 -0.031 0.000 0.766 60 S HN 0.594 nan 8.310 nan 0.000 0.528 61 R N 0.027 120.385 120.500 -0.236 0.000 2.300 61 R HA 0.233 4.573 4.340 0.000 0.000 0.199 61 R C -0.739 175.308 176.300 -0.423 0.000 0.920 61 R CA -0.135 55.752 56.100 -0.355 0.000 1.046 61 R CB -0.245 29.784 30.300 -0.451 0.000 0.984 61 R HN 0.311 nan 8.270 nan 0.000 0.493 62 F N 2.231 122.128 119.950 -0.088 0.000 2.404 62 F HA 0.351 4.878 4.527 0.000 0.000 0.345 62 F C 0.638 176.353 175.800 -0.142 0.000 1.110 62 F CA -0.411 57.502 58.000 -0.145 0.000 1.130 62 F CB 1.648 40.682 39.000 0.057 0.000 1.129 62 F HN 0.083 nan 8.300 nan 0.000 0.500 63 S N 1.552 117.197 115.700 -0.093 0.000 2.618 63 S HA 0.963 5.434 4.470 0.000 0.000 0.277 63 S C -0.737 173.788 174.600 -0.124 0.000 1.138 63 S CA -0.572 57.580 58.200 -0.079 0.000 0.844 63 S CB 1.925 65.058 63.200 -0.112 0.000 1.127 63 S HN 0.968 nan 8.310 nan 0.000 0.474 64 G N 0.059 108.850 108.800 -0.015 0.000 2.619 64 G HA2 0.754 4.714 3.960 0.000 0.000 0.296 64 G HA3 0.754 4.714 3.960 0.000 0.000 0.296 64 G C -0.861 174.088 174.900 0.081 0.000 1.334 64 G CA -0.283 44.845 45.100 0.047 0.000 0.934 64 G HN 1.719 nan 8.290 nan 0.000 0.476 65 S N -0.991 114.795 115.700 0.143 0.000 2.596 65 S HA 0.955 5.425 4.470 0.000 0.000 0.270 65 S C -0.090 174.601 174.600 0.151 0.000 1.155 65 S CA 0.386 58.649 58.200 0.105 0.000 0.827 65 S CB 1.656 64.867 63.200 0.018 0.000 1.130 65 S HN 2.763 nan 8.310 nan 0.000 0.467 66 G N 0.127 108.931 108.800 0.007 0.000 2.423 66 G HA2 0.466 4.426 3.960 0.000 0.000 0.684 66 G HA3 0.466 4.426 3.960 0.000 0.000 0.684 66 G C -0.554 174.115 174.900 -0.385 0.000 1.309 66 G CA 0.233 45.189 45.100 -0.240 0.000 0.950 66 G HN 2.571 nan 8.290 nan 0.000 0.587 67 S N -1.105 114.150 115.700 -0.741 0.000 2.614 67 S HA 0.922 5.392 4.470 0.000 0.000 0.280 67 S C 0.844 175.150 174.600 -0.490 0.000 1.111 67 S CA 0.827 58.718 58.200 -0.516 0.000 0.847 67 S CB 1.193 64.275 63.200 -0.196 0.000 1.079 67 S HN 3.283 nan 8.310 nan 0.000 0.452 68 G N 2.674 111.344 108.800 -0.216 0.000 3.298 68 G HA2 -0.214 3.746 3.960 0.000 0.000 0.260 68 G HA3 -0.214 3.746 3.960 0.000 0.000 0.260 68 G C 0.303 175.218 174.900 0.025 0.000 1.681 68 G CA 0.136 45.178 45.100 -0.096 0.000 1.094 68 G HN 1.196 nan 8.290 nan 0.000 0.575 69 R N 0.853 121.332 120.500 -0.035 0.000 2.531 69 R HA 0.310 4.650 4.340 0.000 0.000 0.316 69 R C -0.964 175.402 176.300 0.110 0.000 0.955 69 R CA -0.065 56.109 56.100 0.124 0.000 1.120 69 R CB 1.326 31.671 30.300 0.074 0.000 1.361 69 R HN 0.398 nan 8.270 nan 0.000 0.534 70 D N 0.790 121.071 120.400 -0.199 0.000 2.549 70 D HA 0.391 5.031 4.640 0.000 0.000 0.251 70 D C -0.811 175.237 176.300 -0.419 0.000 1.153 70 D CA -0.125 53.792 54.000 -0.139 0.000 0.861 70 D CB 1.356 42.089 40.800 -0.112 0.000 1.207 70 D HN -0.181 nan 8.370 nan 0.000 0.543 71 F N -0.047 119.982 119.950 0.131 0.000 2.664 71 F HA 0.584 5.111 4.527 0.000 0.000 0.329 71 F C 0.277 176.246 175.800 0.283 0.000 1.090 71 F CA -0.630 57.508 58.000 0.229 0.000 0.978 71 F CB 2.198 41.385 39.000 0.312 0.000 1.378 71 F HN -0.079 nan 8.300 nan 0.000 0.495 72 T N 1.267 116.113 114.554 0.487 0.000 3.578 72 T HA 0.224 4.575 4.350 0.000 0.000 0.329 72 T C -1.448 173.190 174.700 -0.104 0.000 0.913 72 T CA -0.414 61.787 62.100 0.168 0.000 1.029 72 T CB 0.439 69.337 68.868 0.050 0.000 1.045 72 T HN 0.403 nan 8.240 nan 0.000 0.460 73 F N 2.900 122.400 119.950 -0.750 0.000 2.399 73 F HA 0.664 5.191 4.527 0.000 0.000 0.342 73 F C -0.031 175.450 175.800 -0.531 0.000 1.106 73 F CA 0.152 57.513 58.000 -1.064 0.000 1.196 73 F CB 0.996 38.825 39.000 -1.952 0.000 1.163 73 F HN 0.463 nan 8.300 nan 0.000 0.547 74 T N 7.256 121.094 114.554 -1.194 0.000 3.237 74 T HA 0.414 4.764 4.350 0.000 0.000 0.319 74 T C -0.590 173.655 174.700 -0.759 0.000 1.037 74 T CA -0.513 61.126 62.100 -0.769 0.000 1.048 74 T CB 0.832 69.452 68.868 -0.413 0.000 1.081 74 T HN 0.418 nan 8.240 nan 0.000 0.455 75 I N 3.045 123.269 120.570 -0.576 0.000 2.312 75 I HA 0.194 4.364 4.170 0.000 0.000 0.291 75 I C 1.814 177.745 176.117 -0.309 0.000 1.031 75 I CA -0.498 60.556 61.300 -0.409 0.000 1.293 75 I CB 1.534 39.375 38.000 -0.265 0.000 1.403 75 I HN 0.802 nan 8.210 nan 0.000 0.484 76 S N 3.559 119.081 115.700 -0.297 0.000 2.355 76 S HA -0.109 4.362 4.470 0.000 0.000 0.222 76 S C 1.011 175.503 174.600 -0.179 0.000 1.031 76 S CA 0.617 58.688 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 0.615 nan 8.310 nan 0.000 0.453 77 S N 1.041 116.624 115.700 -0.195 0.000 2.745 77 S HA 0.524 4.994 4.470 0.000 0.000 0.283 77 S C -0.741 173.768 174.600 -0.153 0.000 1.170 77 S CA -0.886 57.224 58.200 -0.149 0.000 1.119 77 S CB 0.424 63.547 63.200 -0.127 0.000 1.035 77 S HN 0.445 nan 8.310 nan 0.000 0.483 78 L N 4.704 125.856 121.223 -0.117 0.000 2.543 78 L HA 0.267 4.608 4.340 0.000 0.000 0.285 78 L C 0.043 176.874 176.870 -0.064 0.000 1.236 78 L CA 1.401 56.193 54.840 -0.079 0.000 0.871 78 L CB 0.348 42.379 42.059 -0.047 0.000 1.121 78 L HN 0.654 nan 8.230 nan 0.000 0.501 79 Q N 5.325 125.103 119.800 -0.036 0.000 2.399 79 Q HA 0.401 4.741 4.340 0.000 0.000 0.276 79 Q C -1.891 174.112 176.000 0.004 0.000 1.098 79 Q CA -1.853 53.936 55.803 -0.024 0.000 0.827 79 Q CB 1.054 29.776 28.738 -0.027 0.000 1.386 79 Q HN 0.355 nan 8.270 nan 0.000 0.443 80 P HA -0.198 nan 4.420 nan 0.000 0.216 80 P C 0.855 178.161 177.300 0.009 0.000 1.150 80 P CA 1.469 64.560 63.100 -0.016 0.000 0.843 80 P CB 0.364 32.046 31.700 -0.030 0.000 0.787 81 E N -0.862 119.358 120.200 0.034 0.000 2.465 81 E HA -0.067 4.283 4.350 0.000 0.000 0.191 81 E C 0.276 176.945 176.600 0.114 0.000 1.053 81 E CA 0.497 56.930 56.400 0.055 0.000 0.869 81 E CB -0.648 29.083 29.700 0.052 0.000 0.977 81 E HN 0.171 nan 8.360 nan 0.000 0.483 82 D N 1.180 121.672 120.400 0.153 0.000 2.349 82 D HA -0.026 4.614 4.640 0.000 0.000 0.224 82 D C 0.441 176.912 176.300 0.285 0.000 1.029 82 D CA 0.140 54.311 54.000 0.285 0.000 0.879 82 D CB 0.417 41.400 40.800 0.306 0.000 0.906 82 D HN 0.063 nan 8.370 nan 0.000 0.528 83 V N 0.482 120.495 119.914 0.164 0.000 2.409 83 V HA 0.432 4.552 4.120 0.000 0.000 0.270 83 V C -0.034 176.125 176.094 0.108 0.000 1.019 83 V CA 0.272 62.658 62.300 0.143 0.000 1.066 83 V CB -0.477 31.386 31.823 0.066 0.000 1.021 83 V HN 0.190 nan 8.190 nan 0.000 0.476 84 A N 5.019 127.918 122.820 0.131 0.000 2.506 84 A HA 0.793 5.113 4.320 0.000 0.000 0.305 84 A C -0.268 177.286 177.584 -0.050 0.000 1.166 84 A CA -0.468 51.544 52.037 -0.041 0.000 0.638 84 A CB 1.444 20.300 19.000 -0.240 0.000 1.336 84 A HN 0.594 nan 8.150 nan 0.000 0.493 85 T N 0.868 115.311 114.554 -0.186 0.000 2.794 85 T HA 0.609 4.959 4.350 0.000 0.000 0.280 85 T C -1.517 172.918 174.700 -0.441 0.000 0.987 85 T CA 0.370 62.352 62.100 -0.198 0.000 0.993 85 T CB 0.248 69.001 68.868 -0.192 0.000 0.939 85 T HN 0.327 nan 8.240 nan 0.000 0.449 86 Y N 2.052 122.183 120.300 -0.281 0.000 2.335 86 Y HA 0.511 5.061 4.550 0.000 0.000 0.338 86 Y C -0.477 175.273 175.900 -0.251 0.000 0.977 86 Y CA -0.970 57.003 58.100 -0.212 0.000 1.114 86 Y CB 1.029 39.398 38.460 -0.152 0.000 1.182 86 Y HN 0.585 nan 8.280 nan 0.000 0.463 87 Y N 1.833 122.271 120.300 0.230 0.000 2.446 87 Y HA 0.574 5.124 4.550 0.000 0.000 0.338 87 Y C 0.134 176.104 175.900 0.117 0.000 1.055 87 Y CA -1.386 56.825 58.100 0.186 0.000 1.101 87 Y CB 1.434 39.960 38.460 0.111 0.000 1.221 87 Y HN 0.695 nan 8.280 nan 0.000 0.460 88 c N 1.516 120.137 118.600 0.036 0.000 2.456 88 c HA 0.833 5.403 4.570 0.000 0.000 0.325 88 c C -0.736 173.223 174.090 -0.218 0.000 1.217 88 c CA -0.641 55.388 56.329 -0.501 0.000 1.687 88 c CB 0.863 42.653 42.510 -1.200 0.000 2.270 88 c HN 0.951 nan 8.230 nan 0.000 0.499 89 Q N 1.834 121.508 119.800 -0.209 0.000 2.375 89 Q HA 0.640 4.980 4.340 0.000 0.000 0.271 89 Q C -1.132 174.778 176.000 -0.149 0.000 1.074 89 Q CA -0.193 55.572 55.803 -0.063 0.000 0.808 89 Q CB 1.982 30.809 28.738 0.148 0.000 1.327 89 Q HN 0.898 nan 8.270 nan 0.000 0.441 90 Q N 1.025 120.751 119.800 -0.122 0.000 2.312 90 Q HA 0.394 4.734 4.340 0.000 0.000 0.263 90 Q C -1.269 174.695 176.000 -0.061 0.000 0.995 90 Q CA -0.497 55.196 55.803 -0.184 0.000 0.853 90 Q CB 1.244 29.883 28.738 -0.164 0.000 1.300 90 Q HN 0.800 nan 8.270 nan 0.000 0.448 91 H N 0.162 119.238 119.070 0.010 0.000 2.587 91 H HA 0.272 4.828 4.556 0.000 0.000 0.245 91 H C 0.180 175.488 175.328 -0.033 0.000 1.238 91 H CA -0.529 55.512 56.048 -0.012 0.000 0.963 91 H CB 0.463 30.212 29.762 -0.021 0.000 1.904 91 H HN 0.694 nan 8.280 nan 0.000 0.584 92 Q N 0.995 120.799 119.800 0.007 0.000 2.444 92 Q HA 0.143 4.483 4.340 0.000 0.000 0.206 92 Q C -0.466 175.553 176.000 0.032 0.000 0.948 92 Q CA 0.340 56.184 55.803 0.068 0.000 0.946 92 Q CB 0.329 29.170 28.738 0.172 0.000 1.027 92 Q HN 0.472 nan 8.270 nan 0.000 0.513 93 N N -1.517 117.197 118.700 0.023 0.000 3.521 93 N HA 0.185 4.925 4.740 0.000 0.000 0.228 93 N C -2.006 173.510 175.510 0.010 0.000 1.328 93 N CA -0.146 52.912 53.050 0.014 0.000 0.907 93 N CB 1.467 39.965 38.487 0.019 0.000 1.487 93 N HN -0.038 nan 8.380 nan 0.000 0.503 94 V N 0.368 120.283 119.914 0.001 0.000 2.398 94 V HA 0.693 4.813 4.120 0.000 0.000 0.286 94 V C 0.000 176.090 176.094 -0.007 0.000 1.026 94 V CA -0.676 61.620 62.300 -0.006 0.000 0.868 94 V CB 1.067 32.882 31.823 -0.012 0.000 0.982 94 V HN 0.456 nan 8.190 nan 0.000 0.443 95 L N 4.725 125.935 121.223 -0.021 0.000 2.331 95 L HA 0.927 5.267 4.340 0.000 0.000 0.275 95 L C 0.281 177.129 176.870 -0.037 0.000 1.022 95 L CA -0.314 54.514 54.840 -0.019 0.000 0.812 95 L CB 2.279 44.326 42.059 -0.020 0.000 1.257 95 L HN 0.978 nan 8.230 nan 0.000 0.435 96 T N -2.144 112.389 114.554 -0.035 0.000 2.894 96 T HA 0.677 5.027 4.350 0.000 0.000 0.309 96 T C -0.451 174.229 174.700 -0.032 0.000 1.208 96 T CA -0.679 61.398 62.100 -0.038 0.000 1.016 96 T CB 2.232 71.087 68.868 -0.022 0.000 1.192 96 T HN 0.764 nan 8.240 nan 0.000 0.491 97 T N -0.898 113.647 114.554 -0.015 0.000 2.716 97 T HA 0.694 5.044 4.350 0.000 0.000 0.286 97 T C -1.397 173.374 174.700 0.120 0.000 1.052 97 T CA -1.060 61.066 62.100 0.045 0.000 1.024 97 T CB 1.478 70.386 68.868 0.067 0.000 1.349 97 T HN 0.684 nan 8.240 nan 0.000 0.525 98 F N 1.881 121.870 119.950 0.066 0.000 2.404 98 F HA 0.572 5.099 4.527 0.000 0.000 0.359 98 F C 1.004 176.895 175.800 0.152 0.000 1.134 98 F CA -0.461 57.592 58.000 0.088 0.000 1.160 98 F CB -0.045 39.007 39.000 0.086 0.000 1.186 98 F HN 0.852 nan 8.300 nan 0.000 0.526 99 G N 4.025 112.634 108.800 -0.318 0.000 2.272 99 G HA2 0.364 4.324 3.960 0.000 0.000 0.274 99 G HA3 0.364 4.324 3.960 0.000 0.000 0.274 99 G C 0.902 175.711 174.900 -0.151 0.000 1.136 99 G CA 0.349 45.339 45.100 -0.184 0.000 1.098 99 G HN 1.628 nan 8.290 nan 0.000 0.425 100 G N 1.430 110.376 108.800 0.244 0.000 2.238 100 G HA2 0.164 4.124 3.960 0.000 0.000 0.217 100 G HA3 0.164 4.124 3.960 0.000 0.000 0.217 100 G C 1.451 176.482 174.900 0.218 0.000 0.996 100 G CA 0.738 45.986 45.100 0.248 0.000 0.632 100 G HN 2.482 nan 8.290 nan 0.000 0.503 101 G N -0.673 108.363 108.800 0.393 0.000 2.602 101 G HA2 0.040 4.001 3.960 0.000 0.000 0.306 101 G HA3 0.040 4.001 3.960 0.000 0.000 0.306 101 G C 0.085 175.086 174.900 0.169 0.000 1.301 101 G CA 1.016 46.242 45.100 0.209 0.000 0.974 101 G HN 1.614 nan 8.290 nan 0.000 0.547 102 T N 0.997 115.570 114.554 0.032 0.000 2.815 102 T HA 0.517 4.868 4.350 0.000 0.000 0.289 102 T C 0.080 174.844 174.700 0.106 0.000 1.000 102 T CA -0.311 61.838 62.100 0.082 0.000 0.958 102 T CB 1.532 70.457 68.868 0.095 0.000 0.944 102 T HN 0.671 nan 8.240 nan 0.000 0.442 103 K N 3.859 124.319 120.400 0.100 0.000 2.267 103 K HA 0.467 4.787 4.320 0.000 0.000 0.282 103 K C 0.031 176.717 176.600 0.143 0.000 1.078 103 K CA -0.635 55.722 56.287 0.118 0.000 0.903 103 K CB 0.426 32.984 32.500 0.096 0.000 1.111 103 K HN 0.500 nan 8.250 nan 0.000 0.475 104 V N 1.643 121.677 119.914 0.200 0.000 2.439 104 V HA 0.491 4.611 4.120 0.000 0.000 0.282 104 V C -0.742 175.447 176.094 0.158 0.000 1.039 104 V CA -0.328 62.073 62.300 0.167 0.000 0.913 104 V CB 1.237 33.163 31.823 0.171 0.000 0.983 104 V HN 0.857 nan 8.190 nan 0.000 0.460 105 E N 4.602 124.882 120.200 0.133 0.000 2.343 105 E HA 0.549 4.899 4.350 0.000 0.000 0.270 105 E C -1.152 175.516 176.600 0.113 0.000 0.895 105 E CA -1.045 55.437 56.400 0.137 0.000 0.767 105 E CB 2.431 32.244 29.700 0.187 0.000 1.248 105 E HN 0.642 nan 8.360 nan 0.000 0.440 106 I N 1.898 122.516 120.570 0.079 0.000 2.519 106 I HA 0.181 4.351 4.170 0.000 0.000 0.287 106 I C 0.250 176.382 176.117 0.025 0.000 1.047 106 I CA -0.152 61.159 61.300 0.018 0.000 1.381 106 I CB 0.734 38.699 38.000 -0.059 0.000 1.417 106 I HN 0.385 nan 8.210 nan 0.000 0.540 107 K N 6.351 126.748 120.400 -0.004 0.000 2.235 107 K HA 0.526 4.846 4.320 0.000 0.000 0.266 107 K C -0.471 176.008 176.600 -0.202 0.000 0.980 107 K CA -0.537 55.747 56.287 -0.006 0.000 0.849 107 K CB 1.310 33.870 32.500 0.101 0.000 1.098 107 K HN 0.706 nan 8.250 nan 0.000 0.445 108 R N 0.409 120.595 120.500 -0.522 0.000 3.121 108 R HA 0.380 4.720 4.340 0.000 0.000 0.242 108 R C -0.870 175.307 176.300 -0.205 0.000 1.402 108 R CA -0.844 55.027 56.100 -0.383 0.000 1.042 108 R CB -0.300 29.730 30.300 -0.451 0.000 1.410 108 R HN 0.456 nan 8.270 nan 0.000 0.494 109 T N -0.740 113.757 114.554 -0.095 0.000 2.794 109 T HA 0.319 4.669 4.350 0.000 0.000 0.296 109 T C 0.357 175.143 174.700 0.143 0.000 0.949 109 T CA -0.846 61.277 62.100 0.037 0.000 1.101 109 T CB 0.644 69.528 68.868 0.026 0.000 0.905 109 T HN 0.367 nan 8.240 nan 0.000 0.516 110 V N 3.276 123.336 119.914 0.244 0.000 2.644 110 V HA 0.305 4.425 4.120 0.000 0.000 0.303 110 V C 0.945 177.204 176.094 0.275 0.000 1.058 110 V CA 0.562 63.058 62.300 0.326 0.000 1.228 110 V CB -1.383 30.562 31.823 0.204 0.000 0.861 110 V HN 1.215 nan 8.190 nan 0.000 0.484 111 A N 5.088 128.125 122.820 0.362 0.000 2.365 111 A HA 0.880 5.200 4.320 0.000 0.000 0.318 111 A C 0.134 177.901 177.584 0.306 0.000 1.091 111 A CA -0.226 51.974 52.037 0.272 0.000 0.763 111 A CB 1.462 20.589 19.000 0.211 0.000 1.248 111 A HN 1.353 nan 8.150 nan 0.000 0.442 112 A N 2.575 125.516 122.820 0.202 0.000 2.388 112 A HA 0.652 4.972 4.320 0.000 0.000 0.257 112 A C -2.556 175.068 177.584 0.067 0.000 1.095 112 A CA -1.297 50.827 52.037 0.145 0.000 0.791 112 A CB -0.358 18.702 19.000 0.101 0.000 1.029 112 A HN 0.492 nan 8.150 nan 0.000 0.489 113 P HA 0.205 nan 4.420 nan 0.000 0.274 113 P C -0.450 176.815 177.300 -0.057 0.000 1.504 113 P CA -0.281 62.744 63.100 -0.125 0.000 1.011 113 P CB 0.416 31.780 31.700 -0.560 0.000 1.366 114 S N 2.406 118.134 115.700 0.047 0.000 2.589 114 S HA 0.108 4.578 4.470 0.000 0.000 0.306 114 S C 0.461 175.084 174.600 0.038 0.000 1.221 114 S CA -0.629 57.596 58.200 0.040 0.000 1.159 114 S CB -0.146 63.156 63.200 0.170 0.000 0.990 114 S HN 0.358 nan 8.310 nan 0.000 0.514 115 V N 5.419 125.241 119.914 -0.153 0.000 2.439 115 V HA 0.698 4.818 4.120 0.000 0.000 0.282 115 V C -0.949 174.933 176.094 -0.352 0.000 1.039 115 V CA -0.690 61.519 62.300 -0.152 0.000 0.913 115 V CB 0.399 32.114 31.823 -0.181 0.000 0.983 115 V HN 0.767 nan 8.190 nan 0.000 0.460 116 F N 5.730 125.584 119.950 -0.161 0.000 2.598 116 F HA 0.697 5.224 4.527 0.000 0.000 0.327 116 F C -0.096 175.434 175.800 -0.450 0.000 1.057 116 F CA -0.742 57.067 58.000 -0.317 0.000 0.957 116 F CB 2.123 40.901 39.000 -0.371 0.000 1.278 116 F HN 0.441 nan 8.300 nan 0.000 0.484 117 I N 1.754 122.047 120.570 -0.461 0.000 2.586 117 I HA 0.415 4.586 4.170 0.000 0.000 0.288 117 I C -1.983 173.826 176.117 -0.512 0.000 1.147 117 I CA -0.381 60.708 61.300 -0.351 0.000 1.047 117 I CB 0.984 38.982 38.000 -0.003 0.000 1.244 117 I HN 0.363 nan 8.210 nan 0.000 0.429 118 F N 7.978 127.981 119.950 0.089 0.000 2.449 118 F HA 0.629 5.156 4.527 0.000 0.000 0.342 118 F C -2.298 173.445 175.800 -0.096 0.000 1.127 118 F CA -2.605 55.373 58.000 -0.037 0.000 0.975 118 F CB 0.881 39.879 39.000 -0.004 0.000 1.146 118 F HN 0.227 nan 8.300 nan 0.000 0.444 119 P HA 0.235 nan 4.420 nan 0.000 0.274 119 P C -2.560 174.708 177.300 -0.052 0.000 1.246 119 P CA -1.319 61.665 63.100 -0.193 0.000 0.795 119 P CB 0.024 31.392 31.700 -0.552 0.000 1.006 120 P HA 0.032 nan 4.420 nan 0.000 0.264 120 P C -0.176 177.055 177.300 -0.116 0.000 1.193 120 P CA 0.155 63.165 63.100 -0.150 0.000 0.763 120 P CB 0.002 31.471 31.700 -0.385 0.000 0.810 121 S N 1.704 117.347 115.700 -0.096 0.000 2.572 121 S HA 0.035 4.505 4.470 0.000 0.000 0.279 121 S C 0.828 175.382 174.600 -0.077 0.000 1.341 121 S CA -0.392 57.763 58.200 -0.074 0.000 1.043 121 S CB 0.479 63.638 63.200 -0.069 0.000 0.887 121 S HN 0.364 nan 8.310 nan 0.000 0.516 122 D N 1.563 121.934 120.400 -0.049 0.000 2.104 122 D HA -0.192 4.448 4.640 0.000 0.000 0.194 122 D C 1.612 177.887 176.300 -0.043 0.000 0.994 122 D CA 1.673 55.651 54.000 -0.037 0.000 0.830 122 D CB -0.470 40.320 40.800 -0.016 0.000 0.959 122 D HN 0.924 nan 8.370 nan 0.000 0.452 123 E N 0.346 120.520 120.200 -0.042 0.000 2.333 123 E HA -0.237 4.113 4.350 0.000 0.000 0.200 123 E C 1.890 178.461 176.600 -0.049 0.000 1.010 123 E CA 0.892 57.268 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 -0.691 119.068 119.800 -0.068 0.000 2.373 124 Q HA -0.005 4.335 4.340 0.000 0.000 0.210 124 Q C 1.839 177.780 176.000 -0.099 0.000 0.913 124 Q CA -0.167 55.587 55.803 -0.082 0.000 0.911 124 Q CB 0.309 28.988 28.738 -0.098 0.000 1.040 124 Q HN 0.267 nan 8.270 nan 0.000 0.521 125 L N 1.308 122.464 121.223 -0.112 0.000 2.265 125 L HA -0.152 4.188 4.340 0.000 0.000 0.215 125 L C 1.812 178.649 176.870 -0.056 0.000 1.117 125 L CA 1.648 56.422 54.840 -0.111 0.000 0.782 125 L CB -0.669 41.336 42.059 -0.090 0.000 0.914 125 L HN 0.239 nan 8.230 nan 0.000 0.441 126 K N -0.306 120.068 120.400 -0.043 0.000 2.021 126 K HA -0.070 4.250 4.320 0.000 0.000 0.205 126 K C 2.171 178.755 176.600 -0.026 0.000 1.047 126 K CA 1.383 57.654 56.287 -0.026 0.000 0.943 126 K CB -0.230 32.258 32.500 -0.021 0.000 0.725 126 K HN 0.330 nan 8.250 nan 0.000 0.439 127 S N -0.167 115.513 115.700 -0.034 0.000 2.420 127 S HA -0.123 4.347 4.470 0.000 0.000 0.237 127 S C 1.689 176.272 174.600 -0.028 0.000 1.023 127 S CA 1.372 59.553 58.200 -0.030 0.000 0.991 127 S CB -0.340 62.839 63.200 -0.036 0.000 0.792 127 S HN 0.556 nan 8.310 nan 0.000 0.488 128 G N -0.609 108.170 108.800 -0.035 0.000 2.481 128 G HA2 -0.130 3.830 3.960 0.000 0.000 0.200 128 G HA3 -0.130 3.830 3.960 0.000 0.000 0.200 128 G C 0.182 175.060 174.900 -0.037 0.000 1.012 128 G CA 0.007 45.092 45.100 -0.026 0.000 0.676 128 G HN 0.621 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 0.702 5.052 4.350 0.000 0.000 0.280 129 T C 0.017 174.648 174.700 -0.116 0.000 0.987 129 T CA 0.618 62.679 62.100 -0.064 0.000 0.993 129 T CB 1.560 70.399 68.868 -0.048 0.000 0.939 129 T HN 1.246 nan 8.240 nan 0.000 0.449 130 A N 2.914 125.642 122.820 -0.154 0.000 2.258 130 A HA 0.660 4.980 4.320 0.000 0.000 0.316 130 A C 0.102 177.574 177.584 -0.187 0.000 1.279 130 A CA -0.576 51.298 52.037 -0.272 0.000 0.876 130 A CB 0.584 19.242 19.000 -0.569 0.000 1.170 130 A HN 0.664 nan 8.150 nan 0.000 0.520 131 S N 1.670 117.275 115.700 -0.159 0.000 2.498 131 S HA 0.439 4.909 4.470 0.000 0.000 0.324 131 S C -0.244 174.309 174.600 -0.078 0.000 1.071 131 S CA -0.414 57.723 58.200 -0.105 0.000 1.113 131 S CB 1.031 64.193 63.200 -0.064 0.000 0.976 131 S HN 0.544 nan 8.310 nan 0.000 0.462 132 V N 5.014 124.874 119.914 -0.090 0.000 2.407 132 V HA 0.405 4.525 4.120 0.000 0.000 0.278 132 V C 0.288 176.439 176.094 0.095 0.000 1.037 132 V CA -0.490 61.811 62.300 0.003 0.000 0.900 132 V CB 1.265 33.082 31.823 -0.010 0.000 0.983 132 V HN 0.650 nan 8.190 nan 0.000 0.459 133 V N 3.222 123.297 119.914 0.269 0.000 3.211 133 V HA 0.619 4.739 4.120 0.000 0.000 0.319 133 V C -0.062 176.325 176.094 0.489 0.000 1.096 133 V CA -0.643 61.883 62.300 0.377 0.000 1.029 133 V CB 1.920 33.963 31.823 0.368 0.000 1.137 133 V HN 0.963 nan 8.190 nan 0.000 0.453 134 c N 2.453 121.292 118.600 0.398 0.000 2.832 134 c HA 0.538 5.108 4.570 0.000 0.000 0.383 134 c C -1.052 173.131 174.090 0.156 0.000 1.046 134 c CA -0.500 55.952 56.329 0.205 0.000 1.242 134 c CB 0.179 42.721 42.510 0.055 0.000 1.693 134 c HN 0.952 nan 8.230 nan 0.000 0.497 135 L N 5.577 126.874 121.223 0.123 0.000 2.307 135 L HA 0.739 5.079 4.340 0.000 0.000 0.284 135 L C -1.339 175.610 176.870 0.132 0.000 1.023 135 L CA -0.637 54.314 54.840 0.184 0.000 0.810 135 L CB 1.458 43.686 42.059 0.281 0.000 1.231 135 L HN 0.623 nan 8.230 nan 0.000 0.423 136 L N 4.961 126.257 121.223 0.122 0.000 2.318 136 L HA 0.427 4.767 4.340 0.000 0.000 0.277 136 L C -0.290 176.747 176.870 0.279 0.000 1.008 136 L CA -0.114 54.758 54.840 0.054 0.000 0.846 136 L CB 1.135 43.044 42.059 -0.250 0.000 1.220 136 L HN 0.474 nan 8.230 nan 0.000 0.423 137 N N 2.613 121.482 118.700 0.281 0.000 2.473 137 N HA 0.307 5.047 4.740 0.000 0.000 0.291 137 N C -0.387 175.313 175.510 0.316 0.000 1.083 137 N CA -0.243 52.983 53.050 0.293 0.000 0.951 137 N CB 0.799 39.431 38.487 0.241 0.000 1.164 137 N HN 0.381 nan 8.380 nan 0.000 0.480 138 N N 1.833 120.670 118.700 0.227 0.000 2.676 138 N HA -0.242 4.498 4.740 0.000 0.000 0.290 138 N C -1.280 174.359 175.510 0.214 0.000 1.109 138 N CA 1.023 54.155 53.050 0.137 0.000 0.779 138 N CB -1.153 37.393 38.487 0.097 0.000 0.947 138 N HN 0.465 nan 8.380 nan 0.000 0.566 139 F N -0.407 119.591 119.950 0.080 0.000 2.629 139 F HA 0.807 5.334 4.527 0.000 0.000 0.316 139 F C -0.916 175.043 175.800 0.264 0.000 1.081 139 F CA -1.396 56.635 58.000 0.051 0.000 0.954 139 F CB 1.452 40.308 39.000 -0.240 0.000 1.337 139 F HN 0.076 nan 8.300 nan 0.000 0.474 140 Y N 1.602 122.095 120.300 0.322 0.000 2.482 140 Y HA 0.624 5.174 4.550 0.000 0.000 0.334 140 Y C -3.093 173.117 175.900 0.517 0.000 1.091 140 Y CA -2.180 56.125 58.100 0.342 0.000 1.027 140 Y CB 2.617 41.191 38.460 0.189 0.000 1.306 140 Y HN 0.461 nan 8.280 nan 0.000 0.446 141 P HA 0.265 nan 4.420 nan 0.000 0.297 141 P C 0.121 177.392 177.300 -0.049 0.000 1.303 141 P CA -0.270 62.403 63.100 -0.711 0.000 0.753 141 P CB 0.727 32.031 31.700 -0.659 0.000 1.281 142 R N -0.233 120.074 120.500 -0.323 0.000 2.148 142 R HA -0.059 4.281 4.340 0.000 0.000 0.223 142 R C -0.206 176.114 176.300 0.034 0.000 1.088 142 R CA 1.055 56.912 56.100 -0.405 0.000 0.985 142 R CB -0.377 29.341 30.300 -0.969 0.000 0.880 142 R HN 0.369 nan 8.270 nan 0.000 0.451 143 E N 0.750 120.957 120.200 0.011 0.000 2.417 143 E HA 0.260 4.610 4.350 0.000 0.000 0.261 143 E C -1.045 175.645 176.600 0.149 0.000 1.000 143 E CA 0.730 57.155 56.400 0.041 0.000 0.919 143 E CB 1.413 31.094 29.700 -0.031 0.000 0.955 143 E HN 0.417 nan 8.360 nan 0.000 0.455 144 A N 3.649 126.522 122.820 0.088 0.000 2.518 144 A HA 0.341 4.661 4.320 0.000 0.000 0.295 144 A C -1.087 176.484 177.584 -0.022 0.000 1.052 144 A CA -1.019 51.039 52.037 0.035 0.000 0.824 144 A CB 0.801 19.761 19.000 -0.068 0.000 1.325 144 A HN 0.459 nan 8.150 nan 0.000 0.394 145 K N 1.598 121.973 120.400 -0.042 0.000 2.248 145 K HA 0.559 4.880 4.320 0.000 0.000 0.281 145 K C -0.593 175.950 176.600 -0.096 0.000 1.054 145 K CA -0.395 55.861 56.287 -0.052 0.000 0.903 145 K CB 1.775 34.249 32.500 -0.045 0.000 1.077 145 K HN 0.380 nan 8.250 nan 0.000 0.474 146 V N 3.026 122.878 119.914 -0.104 0.000 2.513 146 V HA 0.292 4.412 4.120 0.000 0.000 0.299 146 V C -0.383 175.591 176.094 -0.201 0.000 1.035 146 V CA -0.777 61.409 62.300 -0.190 0.000 0.889 146 V CB 1.607 33.307 31.823 -0.206 0.000 0.988 146 V HN 0.671 nan 8.190 nan 0.000 0.440 147 Q N 1.989 121.609 119.800 -0.301 0.000 2.433 147 Q HA 0.605 4.945 4.340 0.000 0.000 0.279 147 Q C -1.953 173.828 176.000 -0.366 0.000 1.105 147 Q CA -0.385 55.291 55.803 -0.211 0.000 0.815 147 Q CB 2.433 31.105 28.738 -0.111 0.000 1.403 147 Q HN 0.675 nan 8.270 nan 0.000 0.435 148 W N 1.423 122.725 121.300 0.002 0.000 2.761 148 W HA 0.654 5.314 4.660 0.000 0.000 0.340 148 W C -0.721 175.784 176.519 -0.023 0.000 1.072 148 W CA -0.581 56.767 57.345 0.006 0.000 1.215 148 W CB 1.910 31.384 29.460 0.024 0.000 1.420 148 W HN 0.317 nan 8.180 nan 0.000 0.519 149 K N 2.051 122.609 120.400 0.264 0.000 2.535 149 K HA 0.545 4.865 4.320 0.000 0.000 0.251 149 K C -1.355 175.238 176.600 -0.012 0.000 0.942 149 K CA -1.025 55.310 56.287 0.079 0.000 0.798 149 K CB 2.339 34.852 32.500 0.022 0.000 1.267 149 K HN 0.268 nan 8.250 nan 0.000 0.434 150 V N -0.801 119.027 119.914 -0.144 0.000 2.376 150 V HA 0.394 4.514 4.120 0.000 0.000 0.287 150 V C -0.493 175.480 176.094 -0.202 0.000 1.015 150 V CA -0.840 61.248 62.300 -0.354 0.000 0.834 150 V CB 1.205 32.633 31.823 -0.658 0.000 1.001 150 V HN 0.837 nan 8.190 nan 0.000 0.428 151 D N 2.621 122.919 120.400 -0.170 0.000 2.811 151 D HA -0.214 4.426 4.640 0.000 0.000 0.231 151 D C 0.449 176.720 176.300 -0.049 0.000 1.157 151 D CA 1.545 55.500 54.000 -0.075 0.000 0.716 151 D CB -1.277 39.524 40.800 0.002 0.000 1.077 151 D HN 0.977 nan 8.370 nan 0.000 0.428 152 N N -1.658 117.007 118.700 -0.059 0.000 2.753 152 N HA -0.153 4.587 4.740 0.000 0.000 0.252 152 N C -0.721 174.772 175.510 -0.029 0.000 1.071 152 N CA 1.230 54.257 53.050 -0.037 0.000 0.690 152 N CB -1.200 37.269 38.487 -0.030 0.000 0.906 152 N HN 0.618 nan 8.380 nan 0.000 0.552 153 A N 0.891 123.688 122.820 -0.038 0.000 2.569 153 A HA 0.582 4.902 4.320 0.000 0.000 0.282 153 A C 0.201 177.770 177.584 -0.024 0.000 1.165 153 A CA -0.623 51.395 52.037 -0.032 0.000 0.747 153 A CB 0.695 19.671 19.000 -0.039 0.000 1.215 153 A HN 0.232 nan 8.150 nan 0.000 0.431 154 L N 2.615 123.839 121.223 0.001 0.000 2.499 154 L HA 0.101 4.441 4.340 0.000 0.000 0.273 154 L C 0.552 177.441 176.870 0.032 0.000 1.195 154 L CA 0.124 54.981 54.840 0.029 0.000 0.882 154 L CB 0.319 42.393 42.059 0.025 0.000 1.133 154 L HN 0.619 nan 8.230 nan 0.000 0.483 155 Q N 1.970 121.814 119.800 0.072 0.000 2.193 155 Q HA 0.590 4.930 4.340 0.000 0.000 0.246 155 Q C -0.576 175.466 176.000 0.071 0.000 0.959 155 Q CA -0.380 55.455 55.803 0.053 0.000 0.904 155 Q CB 2.183 30.949 28.738 0.047 0.000 1.238 155 Q HN 0.631 nan 8.270 nan 0.000 0.469 156 S N -1.822 113.904 115.700 0.042 0.000 2.537 156 S HA 0.570 5.040 4.470 0.000 0.000 0.270 156 S C 0.390 175.009 174.600 0.031 0.000 1.142 156 S CA 0.515 58.743 58.200 0.046 0.000 0.870 156 S CB 1.233 64.454 63.200 0.034 0.000 1.112 156 S HN 0.861 nan 8.310 nan 0.000 0.466 157 G N 3.811 112.634 108.800 0.038 0.000 2.507 157 G HA2 -0.337 3.623 3.960 0.000 0.000 0.240 157 G HA3 -0.337 3.623 3.960 0.000 0.000 0.240 157 G C 0.551 175.462 174.900 0.018 0.000 1.119 157 G CA 0.841 45.957 45.100 0.026 0.000 0.664 157 G HN 1.264 nan 8.290 nan 0.000 0.516 158 N N 0.818 119.520 118.700 0.004 0.000 2.362 158 N HA 0.333 5.073 4.740 0.000 0.000 0.211 158 N C 0.145 175.630 175.510 -0.041 0.000 1.170 158 N CA 0.991 54.027 53.050 -0.023 0.000 0.828 158 N CB 0.540 39.000 38.487 -0.045 0.000 1.034 158 N HN 0.630 nan 8.380 nan 0.000 0.475 159 S N -0.254 115.453 115.700 0.011 0.000 2.532 159 S HA 0.389 4.859 4.470 0.000 0.000 0.299 159 S C -1.263 173.391 174.600 0.090 0.000 1.105 159 S CA -0.625 57.604 58.200 0.049 0.000 1.018 159 S CB 1.340 64.643 63.200 0.171 0.000 1.021 159 S HN 0.279 nan 8.310 nan 0.000 0.483 160 Q N 2.501 122.358 119.800 0.095 0.000 2.365 160 Q HA 0.474 4.814 4.340 0.000 0.000 0.269 160 Q C -0.981 175.099 176.000 0.134 0.000 1.061 160 Q CA -0.784 55.077 55.803 0.096 0.000 0.816 160 Q CB 2.245 31.022 28.738 0.064 0.000 1.325 160 Q HN 0.807 nan 8.270 nan 0.000 0.446 161 E N 0.194 120.467 120.200 0.122 0.000 2.299 161 E HA 0.695 5.045 4.350 0.000 0.000 0.265 161 E C -1.183 175.480 176.600 0.106 0.000 0.911 161 E CA -0.953 55.525 56.400 0.131 0.000 0.789 161 E CB 2.233 32.013 29.700 0.133 0.000 1.246 161 E HN 0.315 nan 8.360 nan 0.000 0.427 162 S N 1.243 117.011 115.700 0.113 0.000 2.668 162 S HA 0.359 4.829 4.470 0.000 0.000 0.277 162 S C -1.674 172.997 174.600 0.118 0.000 1.170 162 S CA -0.721 57.540 58.200 0.101 0.000 0.994 162 S CB 1.653 64.906 63.200 0.090 0.000 1.051 162 S HN 0.496 nan 8.310 nan 0.000 0.484 163 V N 5.632 125.614 119.914 0.114 0.000 2.487 163 V HA 0.753 4.873 4.120 0.000 0.000 0.298 163 V C 0.540 176.715 176.094 0.136 0.000 1.028 163 V CA 0.061 62.445 62.300 0.139 0.000 0.860 163 V CB 1.563 33.470 31.823 0.139 0.000 0.991 163 V HN 1.160 nan 8.190 nan 0.000 0.427 164 T N 3.113 117.754 114.554 0.143 0.000 2.791 164 T HA 0.247 4.597 4.350 0.000 0.000 0.323 164 T C 0.171 174.980 174.700 0.181 0.000 1.082 164 T CA 0.030 62.204 62.100 0.123 0.000 1.084 164 T CB 0.835 69.754 68.868 0.085 0.000 0.992 164 T HN 0.813 nan 8.240 nan 0.000 0.547 165 E N 0.012 120.288 120.200 0.128 0.000 2.342 165 E HA 0.187 4.537 4.350 0.000 0.000 0.257 165 E C 0.008 176.602 176.600 -0.010 0.000 1.150 165 E CA -0.505 55.984 56.400 0.149 0.000 0.926 165 E CB 0.666 30.424 29.700 0.096 0.000 1.074 165 E HN 0.729 nan 8.360 nan 0.000 0.449 166 Q N 1.620 121.328 119.800 -0.154 0.000 2.263 166 Q HA -0.069 4.271 4.340 0.000 0.000 0.289 166 Q C -0.427 175.401 176.000 -0.287 0.000 1.061 166 Q CA -0.053 55.403 55.803 -0.578 0.000 0.927 166 Q CB 0.466 28.881 28.738 -0.539 0.000 1.154 166 Q HN 0.468 nan 8.270 nan 0.000 0.378 167 D N 1.283 121.505 120.400 -0.297 0.000 2.478 167 D HA -0.090 4.550 4.640 0.000 0.000 0.234 167 D C 0.752 176.984 176.300 -0.114 0.000 1.154 167 D CA 0.634 54.540 54.000 -0.156 0.000 0.874 167 D CB 1.002 41.719 40.800 -0.139 0.000 1.198 167 D HN 0.680 nan 8.370 nan 0.000 0.455 168 S N 2.570 118.232 115.700 -0.063 0.000 2.486 168 S HA 0.024 4.494 4.470 0.000 0.000 0.220 168 S C 1.392 175.973 174.600 -0.032 0.000 1.011 168 S CA 0.294 58.473 58.200 -0.035 0.000 0.921 168 S CB 0.330 63.524 63.200 -0.010 0.000 0.785 168 S HN 0.420 nan 8.310 nan 0.000 0.517 169 K N 1.387 121.764 120.400 -0.038 0.000 2.108 169 K HA 0.046 4.366 4.320 0.000 0.000 0.204 169 K C 0.910 177.483 176.600 -0.045 0.000 1.036 169 K CA 1.370 57.639 56.287 -0.031 0.000 0.965 169 K CB -0.137 32.350 32.500 -0.022 0.000 0.804 169 K HN 0.557 nan 8.250 nan 0.000 0.454 170 D N -0.621 119.745 120.400 -0.057 0.000 2.440 170 D HA 0.062 4.702 4.640 0.000 0.000 0.216 170 D C -0.332 175.902 176.300 -0.110 0.000 1.150 170 D CA -0.058 53.903 54.000 -0.066 0.000 0.832 170 D CB 0.540 41.316 40.800 -0.040 0.000 0.992 170 D HN -0.130 nan 8.370 nan 0.000 0.502 171 S N -0.313 115.303 115.700 -0.139 0.000 3.581 171 S HA -0.151 4.319 4.470 0.000 0.000 0.354 171 S C 0.154 174.605 174.600 -0.250 0.000 1.059 171 S CA 1.082 59.158 58.200 -0.208 0.000 1.060 171 S CB -2.417 60.656 63.200 -0.212 0.000 0.908 171 S HN 0.787 nan 8.310 nan 0.000 0.475 172 T N -0.908 113.510 114.554 -0.227 0.000 2.812 172 T HA 0.690 5.040 4.350 0.000 0.000 0.282 172 T C -0.187 174.321 174.700 -0.320 0.000 0.990 172 T CA -0.780 61.208 62.100 -0.187 0.000 0.960 172 T CB 0.949 69.785 68.868 -0.054 0.000 0.948 172 T HN 0.156 nan 8.240 nan 0.000 0.438 173 Y N 1.296 121.397 120.300 -0.332 0.000 2.330 173 Y HA 0.495 5.045 4.550 0.000 0.000 0.341 173 Y C 1.091 176.687 175.900 -0.506 0.000 1.278 173 Y CA -0.273 57.562 58.100 -0.443 0.000 1.453 173 Y CB 0.884 39.000 38.460 -0.575 0.000 1.342 173 Y HN 0.695 nan 8.280 nan 0.000 0.590 174 S N 1.775 117.477 115.700 0.004 0.000 2.619 174 S HA 0.504 4.974 4.470 0.000 0.000 0.280 174 S C -1.366 173.427 174.600 0.322 0.000 1.150 174 S CA -0.773 57.565 58.200 0.229 0.000 0.978 174 S CB 1.329 64.625 63.200 0.161 0.000 1.041 174 S HN 0.559 nan 8.310 nan 0.000 0.485 175 L N 2.307 123.815 121.223 0.475 0.000 2.322 175 L HA 0.891 5.231 4.340 0.000 0.000 0.269 175 L C -0.490 176.508 176.870 0.213 0.000 1.012 175 L CA -0.150 54.880 54.840 0.318 0.000 0.815 175 L CB 1.942 44.197 42.059 0.327 0.000 1.295 175 L HN 0.664 nan 8.230 nan 0.000 0.438 176 S N 1.951 117.757 115.700 0.177 0.000 2.677 176 S HA 0.543 5.013 4.470 0.000 0.000 0.283 176 S C -1.298 173.413 174.600 0.185 0.000 1.159 176 S CA -0.450 57.856 58.200 0.177 0.000 1.001 176 S CB 1.484 64.782 63.200 0.165 0.000 1.032 176 S HN 0.673 nan 8.310 nan 0.000 0.487 177 S N 3.344 119.185 115.700 0.234 0.000 2.519 177 S HA 0.712 5.182 4.470 0.000 0.000 0.309 177 S C -0.811 174.079 174.600 0.484 0.000 1.100 177 S CA -0.293 58.108 58.200 0.335 0.000 1.059 177 S CB 1.233 64.626 63.200 0.321 0.000 1.008 177 S HN 0.749 nan 8.310 nan 0.000 0.478 178 T N 4.885 119.632 114.554 0.322 0.000 2.807 178 T HA 0.482 4.832 4.350 0.000 0.000 0.279 178 T C -1.017 173.640 174.700 -0.072 0.000 0.993 178 T CA -0.388 61.806 62.100 0.157 0.000 0.970 178 T CB 1.105 70.025 68.868 0.087 0.000 0.950 178 T HN 0.500 nan 8.240 nan 0.000 0.441 179 L N 4.085 125.060 121.223 -0.413 0.000 2.276 179 L HA 0.502 4.842 4.340 0.000 0.000 0.286 179 L C -0.207 176.482 176.870 -0.301 0.000 1.024 179 L CA 0.066 54.538 54.840 -0.614 0.000 0.826 179 L CB 0.933 42.211 42.059 -1.301 0.000 1.211 179 L HN 0.590 nan 8.230 nan 0.000 0.422 180 T N 6.542 120.988 114.554 -0.180 0.000 2.758 180 T HA 0.660 5.011 4.350 0.000 0.000 0.285 180 T C -0.369 174.288 174.700 -0.071 0.000 0.981 180 T CA -0.261 61.778 62.100 -0.103 0.000 0.965 180 T CB 0.570 69.399 68.868 -0.065 0.000 0.927 180 T HN 0.406 nan 8.240 nan 0.000 0.448 181 L N 2.237 123.436 121.223 -0.041 0.000 2.424 181 L HA 0.534 4.874 4.340 0.000 0.000 0.258 181 L C 0.536 177.416 176.870 0.017 0.000 0.995 181 L CA -1.160 53.684 54.840 0.008 0.000 0.821 181 L CB 2.438 44.535 42.059 0.064 0.000 1.383 181 L HN 0.692 nan 8.230 nan 0.000 0.410 182 S N 0.012 115.731 115.700 0.032 0.000 2.584 182 S HA 0.073 4.543 4.470 0.000 0.000 0.270 182 S C 0.832 175.473 174.600 0.068 0.000 1.346 182 S CA -0.430 57.788 58.200 0.030 0.000 1.018 182 S CB 1.083 64.301 63.200 0.030 0.000 0.899 182 S HN 0.772 nan 8.310 nan 0.000 0.542 183 K N 0.712 121.139 120.400 0.044 0.000 2.281 183 K HA -0.138 4.182 4.320 0.000 0.000 0.203 183 K C 1.936 178.623 176.600 0.145 0.000 1.046 183 K CA 1.179 57.515 56.287 0.080 0.000 0.938 183 K CB -0.703 31.818 32.500 0.034 0.000 0.737 183 K HN 0.766 nan 8.250 nan 0.000 0.458 184 A N 0.981 123.866 122.820 0.108 0.000 1.930 184 A HA -0.087 4.234 4.320 0.000 0.000 0.215 184 A C 1.291 178.954 177.584 0.132 0.000 1.176 184 A CA 1.450 53.548 52.037 0.102 0.000 0.632 184 A CB -0.097 18.943 19.000 0.067 0.000 0.819 184 A HN 0.321 nan 8.150 nan 0.000 0.445 185 D N -2.260 118.230 120.400 0.149 0.000 2.340 185 D HA 0.044 4.684 4.640 0.000 0.000 0.220 185 D C 1.153 177.613 176.300 0.265 0.000 1.039 185 D CA 0.446 54.550 54.000 0.172 0.000 0.866 185 D CB -0.066 40.803 40.800 0.116 0.000 0.913 185 D HN 0.605 nan 8.370 nan 0.000 0.523 186 Y N 1.808 122.201 120.300 0.155 0.000 2.230 186 Y HA -0.046 4.504 4.550 0.000 0.000 0.294 186 Y C 2.007 178.053 175.900 0.244 0.000 1.120 186 Y CA 0.999 59.232 58.100 0.221 0.000 1.129 186 Y CB 0.254 38.778 38.460 0.106 0.000 1.040 186 Y HN -0.245 nan 8.280 nan 0.000 0.519 187 E N 1.091 121.423 120.200 0.219 0.000 2.171 187 E HA -0.241 4.109 4.350 0.000 0.000 0.197 187 E C 1.869 178.487 176.600 0.030 0.000 0.997 187 E CA 1.481 57.941 56.400 0.101 0.000 0.810 187 E CB -0.279 29.493 29.700 0.119 0.000 0.738 187 E HN 0.575 nan 8.360 nan 0.000 0.467 188 K N 0.226 120.665 120.400 0.065 0.000 1.987 188 K HA -0.143 4.177 4.320 0.000 0.000 0.216 188 K C 0.771 177.275 176.600 -0.161 0.000 1.051 188 K CA 1.399 57.666 56.287 -0.033 0.000 0.942 188 K CB -0.378 32.149 32.500 0.044 0.000 0.722 188 K HN 0.253 nan 8.250 nan 0.000 0.444 189 H N -0.661 118.330 119.070 -0.131 0.000 2.482 189 H HA 0.155 4.711 4.556 0.000 0.000 0.344 189 H C 0.858 176.062 175.328 -0.208 0.000 1.151 189 H CA -0.126 55.780 56.048 -0.237 0.000 1.300 189 H CB 1.705 31.206 29.762 -0.434 0.000 1.494 189 H HN 0.023 nan 8.280 nan 0.000 0.542 190 K N 0.906 121.248 120.400 -0.097 0.000 2.240 190 K HA 0.197 4.517 4.320 0.000 0.000 0.202 190 K C -0.436 176.124 176.600 -0.066 0.000 1.053 190 K CA 0.314 56.574 56.287 -0.045 0.000 0.973 190 K CB 0.745 33.216 32.500 -0.047 0.000 0.924 190 K HN 0.305 nan 8.250 nan 0.000 0.477 191 V N 3.265 123.074 119.914 -0.175 0.000 2.304 191 V HA 0.235 4.355 4.120 0.000 0.000 0.269 191 V C -1.180 174.719 176.094 -0.325 0.000 1.036 191 V CA -0.654 61.524 62.300 -0.204 0.000 0.840 191 V CB 0.186 31.929 31.823 -0.133 0.000 1.036 191 V HN 0.126 nan 8.190 nan 0.000 0.466 192 Y N 3.171 123.177 120.300 -0.490 0.000 2.320 192 Y HA 0.717 5.267 4.550 0.000 0.000 0.334 192 Y C 0.539 176.318 175.900 -0.202 0.000 1.055 192 Y CA -0.292 57.608 58.100 -0.334 0.000 1.143 192 Y CB 1.545 39.782 38.460 -0.372 0.000 1.193 192 Y HN 0.673 nan 8.280 nan 0.000 0.477 193 A N 1.540 124.446 122.820 0.143 0.000 2.435 193 A HA 0.789 5.109 4.320 0.000 0.000 0.296 193 A C -1.427 176.233 177.584 0.127 0.000 1.147 193 A CA -0.706 51.397 52.037 0.111 0.000 0.775 193 A CB 1.452 20.461 19.000 0.015 0.000 1.340 193 A HN 0.817 nan 8.150 nan 0.000 0.427 194 c N 0.906 119.465 118.600 -0.068 0.000 2.781 194 c HA 0.598 5.168 4.570 0.000 0.000 0.348 194 c C -0.637 173.286 174.090 -0.279 0.000 1.051 194 c CA -0.374 55.739 56.329 -0.360 0.000 1.347 194 c CB -0.407 41.831 42.510 -0.454 0.000 1.846 194 c HN 0.923 nan 8.230 nan 0.000 0.473 195 E N 4.338 124.374 120.200 -0.272 0.000 2.115 195 E HA 0.603 4.953 4.350 0.000 0.000 0.282 195 E C -0.369 176.104 176.600 -0.212 0.000 0.987 195 E CA -0.367 55.919 56.400 -0.191 0.000 0.797 195 E CB 1.344 30.967 29.700 -0.128 0.000 1.086 195 E HN 0.734 nan 8.360 nan 0.000 0.397 196 V N 1.624 121.428 119.914 -0.183 0.000 2.667 196 V HA 0.705 4.825 4.120 0.000 0.000 0.308 196 V C -0.479 175.543 176.094 -0.120 0.000 1.048 196 V CA -0.488 61.706 62.300 -0.176 0.000 0.928 196 V CB 1.920 33.618 31.823 -0.209 0.000 1.004 196 V HN 0.623 nan 8.190 nan 0.000 0.444 197 T N 4.371 118.867 114.554 -0.097 0.000 2.890 197 T HA 0.487 4.837 4.350 0.000 0.000 0.295 197 T C -0.986 173.708 174.700 -0.009 0.000 0.993 197 T CA -0.167 61.901 62.100 -0.054 0.000 0.979 197 T CB 0.206 69.042 68.868 -0.053 0.000 0.967 197 T HN 1.010 nan 8.240 nan 0.000 0.441 198 H N 2.321 121.325 119.070 -0.111 0.000 2.690 198 H HA 0.288 4.845 4.556 0.000 0.000 0.368 198 H C 0.894 176.195 175.328 -0.044 0.000 1.150 198 H CA -0.581 55.409 56.048 -0.096 0.000 1.174 198 H CB 2.116 31.793 29.762 -0.142 0.000 1.684 198 H HN 0.713 nan 8.280 nan 0.000 0.538 199 Q N 2.897 122.338 119.800 -0.599 0.000 2.047 199 Q HA -0.123 4.217 4.340 0.000 0.000 0.211 199 Q C 0.869 176.738 176.000 -0.220 0.000 1.005 199 Q CA 2.125 57.704 55.803 -0.374 0.000 0.866 199 Q CB -0.561 27.946 28.738 -0.384 0.000 0.938 199 Q HN 0.837 nan 8.270 nan 0.000 0.414 200 G N 0.967 109.638 108.800 -0.216 0.000 3.392 200 G HA2 0.316 4.276 3.960 0.000 0.000 0.247 200 G HA3 0.316 4.276 3.960 0.000 0.000 0.247 200 G C -0.656 174.315 174.900 0.119 0.000 1.161 200 G CA -0.250 44.878 45.100 0.046 0.000 1.739 200 G HN 0.215 nan 8.290 nan 0.000 0.619 201 L N 0.442 121.697 121.223 0.053 0.000 2.492 201 L HA 0.361 4.701 4.340 0.000 0.000 0.259 201 L C 1.321 178.194 176.870 0.005 0.000 1.229 201 L CA -0.969 53.898 54.840 0.045 0.000 0.903 201 L CB 0.936 43.033 42.059 0.062 0.000 1.114 201 L HN 0.287 nan 8.230 nan 0.000 0.494 202 R N 0.327 120.828 120.500 0.002 0.000 2.228 202 R HA -0.137 4.203 4.340 0.000 0.000 0.264 202 R C 0.201 176.492 176.300 -0.015 0.000 1.179 202 R CA 1.522 57.617 56.100 -0.008 0.000 0.998 202 R CB -1.381 28.916 30.300 -0.004 0.000 0.885 202 R HN 0.568 nan 8.270 nan 0.000 0.466 203 S N -2.409 113.281 115.700 -0.017 0.000 2.543 203 S HA 0.510 4.980 4.470 0.000 0.000 0.273 203 S C -3.045 171.536 174.600 -0.032 0.000 1.152 203 S CA -1.996 56.189 58.200 -0.024 0.000 0.910 203 S CB 2.227 65.414 63.200 -0.022 0.000 1.105 203 S HN -0.140 nan 8.310 nan 0.000 0.465 204 P HA 0.063 nan 4.420 nan 0.000 0.257 204 P C -0.492 176.773 177.300 -0.059 0.000 1.153 204 P CA 0.132 63.200 63.100 -0.053 0.000 0.762 204 P CB 0.136 31.804 31.700 -0.054 0.000 0.743 205 V N 4.400 124.270 119.914 -0.074 0.000 2.904 205 V HA 0.432 4.552 4.120 0.000 0.000 0.305 205 V C 0.679 176.715 176.094 -0.097 0.000 1.067 205 V CA 0.164 62.415 62.300 -0.082 0.000 1.044 205 V CB 1.658 33.425 31.823 -0.094 0.000 1.050 205 V HN 0.563 nan 8.190 nan 0.000 0.475 206 T N 3.087 117.588 114.554 -0.089 0.000 2.896 206 T HA 0.599 4.949 4.350 0.000 0.000 0.297 206 T C -1.073 173.582 174.700 -0.076 0.000 1.108 206 T CA -0.993 61.055 62.100 -0.086 0.000 1.004 206 T CB 1.900 70.730 68.868 -0.063 0.000 1.159 206 T HN 0.477 nan 8.240 nan 0.000 0.499 207 K N 2.023 122.390 120.400 -0.056 0.000 2.615 207 K HA 0.595 4.915 4.320 0.000 0.000 0.249 207 K C -0.649 176.000 176.600 0.082 0.000 0.977 207 K CA -0.561 55.718 56.287 -0.014 0.000 0.833 207 K CB 2.119 34.586 32.500 -0.056 0.000 1.208 207 K HN 0.876 nan 8.250 nan 0.000 0.443 208 S N 1.677 117.447 115.700 0.116 0.000 2.823 208 S HA 0.928 5.398 4.470 0.000 0.000 0.316 208 S C -0.272 174.526 174.600 0.330 0.000 1.116 208 S CA -0.543 57.745 58.200 0.146 0.000 0.911 208 S CB 1.499 64.717 63.200 0.030 0.000 1.276 208 S HN 0.599 nan 8.310 nan 0.000 0.565 209 F N -2.291 117.718 119.950 0.098 0.000 4.027 209 F HA 0.620 5.147 4.527 0.000 0.000 0.316 209 F C -2.037 173.834 175.800 0.118 0.000 0.943 209 F CA -0.867 57.189 58.000 0.094 0.000 0.790 209 F CB 0.130 39.187 39.000 0.095 0.000 1.770 209 F HN 0.923 nan 8.300 nan 0.000 0.458 210 N N -0.419 118.517 118.700 0.393 0.000 3.227 210 N HA 0.294 5.035 4.740 0.000 0.000 0.241 210 N C -1.491 174.251 175.510 0.386 0.000 1.480 210 N CA -0.992 52.193 53.050 0.226 0.000 0.886 210 N CB 1.363 39.911 38.487 0.103 0.000 1.406 210 N HN 0.659 nan 8.380 nan 0.000 0.514 211 R N -0.366 120.275 120.500 0.235 0.000 4.054 211 R HA 0.448 4.788 4.340 0.000 0.000 0.227 211 R C 0.214 176.608 176.300 0.156 0.000 1.902 211 R CA 0.089 56.318 56.100 0.215 0.000 1.590 211 R CB -0.559 29.834 30.300 0.155 0.000 1.245 211 R HN 0.618 nan 8.270 nan 0.000 0.647 212 G N -0.364 108.531 108.800 0.158 0.000 2.741 212 G HA2 0.481 4.441 3.960 0.000 0.000 0.293 212 G HA3 0.481 4.441 3.960 0.000 0.000 0.293 212 G C -1.135 173.829 174.900 0.107 0.000 1.457 212 G CA -0.529 44.638 45.100 0.111 0.000 1.098 212 G HN 0.076 nan 8.290 nan 0.000 0.536 213 E N 0.000 120.248 120.200 0.081 0.000 2.725 213 E HA 0.000 4.350 4.350 0.000 0.000 0.291 213 E CA 0.000 56.440 56.400 0.067 0.000 0.976 213 E CB 0.000 29.739 29.700 0.065 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440