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 2quz_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTEYKLVVVG AGGVGKSALT IQLIQNHFVD EYDPTIEDSY RKQVVIDGET DATA SEQUENCE CLLDILDTAG QEEYSAMRDQ YMRTGEGFLC VFAINNTKSF EDIHQYREQI DATA SEQUENCE KRVKDSDDVP MVLVGNRCDL AARTVESRQA QDLARSYGIP YIETSAKTRQ DATA SEQUENCE GVEDAFYTLV REIRQH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.287 176.300 -0.022 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 T N 3.406 117.950 114.554 -0.016 0.000 2.795 2 T HA 0.436 4.790 4.350 0.007 0.000 0.282 2 T C -0.697 173.917 174.700 -0.144 0.000 0.980 2 T CA -0.548 61.492 62.100 -0.100 0.000 1.012 2 T CB 1.236 70.053 68.868 -0.086 0.000 0.936 2 T HN 0.571 nan 8.240 nan 0.000 0.457 3 E N 1.887 121.940 120.200 -0.245 0.000 2.249 3 E HA 0.363 4.717 4.350 0.007 0.000 0.280 3 E C -1.204 175.160 176.600 -0.394 0.000 1.016 3 E CA -0.554 55.737 56.400 -0.182 0.000 0.830 3 E CB 1.129 30.760 29.700 -0.114 0.000 1.081 3 E HN 0.567 nan 8.360 nan 0.000 0.395 4 Y N 1.229 121.537 120.300 0.012 0.000 2.361 4 Y HA 0.257 4.811 4.550 0.007 0.000 0.337 4 Y C -0.007 175.907 175.900 0.023 0.000 0.965 4 Y CA -0.842 57.268 58.100 0.016 0.000 1.091 4 Y CB 1.707 40.185 38.460 0.030 0.000 1.182 4 Y HN 0.263 nan 8.280 nan 0.000 0.450 5 K N 5.380 125.852 120.400 0.120 0.000 2.281 5 K HA 0.579 4.903 4.320 0.007 0.000 0.272 5 K C -1.598 175.030 176.600 0.045 0.000 1.048 5 K CA -0.233 56.099 56.287 0.076 0.000 0.898 5 K CB 0.362 32.845 32.500 -0.029 0.000 1.128 5 K HN 0.714 nan 8.250 nan 0.000 0.460 6 L N 3.933 125.211 121.223 0.092 0.000 2.334 6 L HA 0.593 4.937 4.340 0.007 0.000 0.276 6 L C -0.709 176.150 176.870 -0.018 0.000 1.014 6 L CA -1.393 53.452 54.840 0.009 0.000 0.815 6 L CB 1.986 44.120 42.059 0.125 0.000 1.268 6 L HN 0.247 nan 8.230 nan 0.000 0.428 7 V N 2.691 122.498 119.914 -0.179 0.000 2.531 7 V HA 0.382 4.507 4.120 0.007 0.000 0.301 7 V C -0.213 175.877 176.094 -0.006 0.000 1.034 7 V CA -0.678 61.561 62.300 -0.102 0.000 0.865 7 V CB 2.296 34.022 31.823 -0.161 0.000 0.995 7 V HN 0.438 nan 8.190 nan 0.000 0.424 8 V N 5.828 125.757 119.914 0.026 0.000 2.333 8 V HA 0.576 4.701 4.120 0.007 0.000 0.274 8 V C 0.053 176.151 176.094 0.007 0.000 1.028 8 V CA -0.426 61.882 62.300 0.014 0.000 0.851 8 V CB 1.398 33.240 31.823 0.033 0.000 1.000 8 V HN 0.760 nan 8.190 nan 0.000 0.456 9 V N 2.224 122.125 119.914 -0.021 0.000 3.046 9 V HA 1.164 5.289 4.120 0.007 0.000 0.316 9 V C 0.126 175.988 176.094 -0.387 0.000 1.104 9 V CA -0.031 62.182 62.300 -0.145 0.000 1.006 9 V CB 1.599 33.389 31.823 -0.055 0.000 1.058 9 V HN 1.376 nan 8.190 nan 0.000 0.440 10 G N 0.342 108.666 108.800 -0.794 0.000 2.361 10 G HA2 0.611 4.575 3.960 0.007 0.000 0.305 10 G HA3 0.611 4.575 3.960 0.007 0.000 0.305 10 G C -0.417 174.225 174.900 -0.430 0.000 1.367 10 G CA -0.165 44.422 45.100 -0.855 0.000 0.951 10 G HN 1.965 nan 8.290 nan 0.000 0.615 11 A N -0.532 122.245 122.820 -0.072 0.000 2.448 11 A HA 0.653 4.977 4.320 0.007 0.000 0.239 11 A C 1.366 179.005 177.584 0.091 0.000 1.080 11 A CA 0.970 53.102 52.037 0.158 0.000 0.779 11 A CB -0.006 19.121 19.000 0.212 0.000 1.026 11 A HN 2.377 nan 8.150 nan 0.000 0.499 12 G N -0.731 108.135 108.800 0.110 0.000 2.353 12 G HA2 0.514 4.478 3.960 0.007 0.000 0.239 12 G HA3 0.514 4.478 3.960 0.007 0.000 0.239 12 G C 1.161 176.109 174.900 0.081 0.000 1.295 12 G CA 0.495 45.647 45.100 0.085 0.000 0.884 12 G HN 2.349 nan 8.290 nan 0.000 0.537 13 G N -0.144 108.699 108.800 0.072 0.000 2.141 13 G HA2 -0.172 3.793 3.960 0.007 0.000 0.242 13 G HA3 -0.172 3.793 3.960 0.007 0.000 0.242 13 G C 1.024 175.967 174.900 0.071 0.000 0.982 13 G CA 0.761 45.904 45.100 0.071 0.000 0.662 13 G HN 1.971 nan 8.290 nan 0.000 0.527 14 V N -2.793 117.159 119.914 0.064 0.000 3.506 14 V HA 0.621 4.746 4.120 0.007 0.000 0.263 14 V C 1.765 177.878 176.094 0.031 0.000 1.203 14 V CA 1.311 63.643 62.300 0.054 0.000 1.133 14 V CB 0.177 32.034 31.823 0.057 0.000 0.802 14 V HN 2.207 nan 8.190 nan 0.000 0.459 15 G N 0.655 109.480 108.800 0.041 0.000 2.151 15 G HA2 -0.201 3.764 3.960 0.007 0.000 0.156 15 G HA3 -0.201 3.764 3.960 0.007 0.000 0.156 15 G C 0.502 175.415 174.900 0.022 0.000 1.017 15 G CA 0.299 45.426 45.100 0.046 0.000 0.686 15 G HN 0.463 nan 8.290 nan 0.000 0.503 16 K N 0.340 120.748 120.400 0.013 0.000 2.026 16 K HA -0.045 4.280 4.320 0.007 0.000 0.208 16 K C 2.631 179.232 176.600 0.001 0.000 1.048 16 K CA 1.738 58.029 56.287 0.007 0.000 0.929 16 K CB -0.216 32.286 32.500 0.004 0.000 0.713 16 K HN 0.319 nan 8.250 nan 0.000 0.439 17 S N 0.870 116.552 115.700 -0.029 0.000 2.355 17 S HA -0.131 4.344 4.470 0.007 0.000 0.222 17 S C 2.175 176.638 174.600 -0.229 0.000 1.031 17 S CA 1.195 59.286 58.200 -0.182 0.000 0.993 17 S CB -0.269 62.815 63.200 -0.194 0.000 0.859 17 S HN 0.439 nan 8.310 nan 0.000 0.453 18 A N 1.368 124.127 122.820 -0.102 0.000 1.940 18 A HA -0.064 4.260 4.320 0.007 0.000 0.219 18 A C 2.135 179.724 177.584 0.008 0.000 1.176 18 A CA 1.238 53.252 52.037 -0.039 0.000 0.631 18 A CB -0.770 18.297 19.000 0.111 0.000 0.814 18 A HN 0.445 nan 8.150 nan 0.000 0.446 19 L N -0.869 120.375 121.223 0.035 0.000 2.017 19 L HA -0.172 4.173 4.340 0.007 0.000 0.208 19 L C 2.866 179.796 176.870 0.099 0.000 1.073 19 L CA 1.894 56.794 54.840 0.102 0.000 0.745 19 L CB -0.771 41.371 42.059 0.137 0.000 0.894 19 L HN 0.382 nan 8.230 nan 0.000 0.432 20 T N 0.038 114.623 114.554 0.052 0.000 2.746 20 T HA -0.135 4.220 4.350 0.007 0.000 0.267 20 T C 1.898 176.435 174.700 -0.271 0.000 1.039 20 T CA 1.135 63.179 62.100 -0.093 0.000 1.142 20 T CB -0.095 68.736 68.868 -0.061 0.000 0.866 20 T HN 0.077 nan 8.240 nan 0.000 0.444 21 I N 1.553 121.949 120.570 -0.290 0.000 2.226 21 I HA -0.118 4.057 4.170 0.007 0.000 0.245 21 I C 2.585 178.602 176.117 -0.165 0.000 1.100 21 I CA 1.255 62.378 61.300 -0.294 0.000 1.374 21 I CB -1.511 36.310 38.000 -0.299 0.000 1.057 21 I HN 0.229 nan 8.210 nan 0.000 0.413 22 Q N 1.317 121.057 119.800 -0.099 0.000 2.061 22 Q HA -0.208 4.136 4.340 0.007 0.000 0.204 22 Q C 2.214 178.146 176.000 -0.113 0.000 0.984 22 Q CA 1.689 57.460 55.803 -0.054 0.000 0.846 22 Q CB -0.614 28.120 28.738 -0.007 0.000 0.902 22 Q HN 0.435 nan 8.270 nan 0.000 0.421 23 L N -0.373 120.726 121.223 -0.206 0.000 2.017 23 L HA -0.144 4.200 4.340 0.007 0.000 0.208 23 L C 2.004 178.738 176.870 -0.227 0.000 1.073 23 L CA 1.604 56.258 54.840 -0.309 0.000 0.745 23 L CB -0.443 41.186 42.059 -0.717 0.000 0.894 23 L HN 0.326 nan 8.230 nan 0.000 0.432 24 I N -0.930 119.501 120.570 -0.232 0.000 2.233 24 I HA -0.165 4.009 4.170 0.007 0.000 0.243 24 I C 2.014 178.065 176.117 -0.108 0.000 1.093 24 I CA 1.206 62.404 61.300 -0.169 0.000 1.380 24 I CB -1.089 36.783 38.000 -0.213 0.000 1.067 24 I HN 0.436 nan 8.210 nan 0.000 0.413 25 Q N 0.216 119.956 119.800 -0.100 0.000 2.317 25 Q HA 0.088 4.433 4.340 0.007 0.000 0.220 25 Q C -0.160 175.840 176.000 0.001 0.000 0.873 25 Q CA -0.019 55.755 55.803 -0.049 0.000 0.936 25 Q CB 0.112 28.822 28.738 -0.046 0.000 1.105 25 Q HN 0.510 nan 8.270 nan 0.000 0.520 26 N N 0.738 119.436 118.700 -0.003 0.000 2.754 26 N HA -0.213 4.531 4.740 0.007 0.000 0.248 26 N C -0.635 174.936 175.510 0.102 0.000 1.093 26 N CA 0.916 53.981 53.050 0.024 0.000 0.699 26 N CB -1.479 37.017 38.487 0.014 0.000 1.016 26 N HN 0.396 nan 8.380 nan 0.000 0.552 27 H N -0.907 118.158 119.070 -0.009 0.000 2.930 27 H HA 0.557 5.117 4.556 0.007 0.000 0.371 27 H C -1.623 173.753 175.328 0.080 0.000 1.169 27 H CA -1.064 55.000 56.048 0.026 0.000 1.157 27 H CB 0.803 30.561 29.762 -0.006 0.000 1.789 27 H HN 0.041 nan 8.280 nan 0.000 0.547 28 F N 6.113 125.723 119.950 -0.567 0.000 2.391 28 F HA 0.419 4.951 4.527 0.008 0.000 0.359 28 F C -0.928 174.664 175.800 -0.346 0.000 1.122 28 F CA -0.827 56.955 58.000 -0.363 0.000 1.120 28 F CB 0.461 39.292 39.000 -0.282 0.000 1.142 28 F HN 0.375 nan 8.300 nan 0.000 0.483 29 V N 3.969 123.526 119.914 -0.595 0.000 2.370 29 V HA 0.412 4.536 4.120 0.007 0.000 0.279 29 V C 0.039 175.650 176.094 -0.805 0.000 1.029 29 V CA -0.503 61.496 62.300 -0.502 0.000 0.870 29 V CB 1.302 33.053 31.823 -0.120 0.000 0.984 29 V HN 0.761 nan 8.190 nan 0.000 0.451 30 D N 2.303 122.265 120.400 -0.729 0.000 2.369 30 D HA 0.077 4.721 4.640 0.007 0.000 0.211 30 D C 0.700 176.886 176.300 -0.190 0.000 1.077 30 D CA 0.269 53.935 54.000 -0.557 0.000 0.842 30 D CB 0.413 40.960 40.800 -0.422 0.000 0.947 30 D HN 0.771 nan 8.370 nan 0.000 0.509 31 E N -0.670 119.461 120.200 -0.116 0.000 2.876 31 E HA 0.047 4.402 4.350 0.007 0.000 0.208 31 E C -0.826 175.770 176.600 -0.007 0.000 0.981 31 E CA -0.636 55.738 56.400 -0.043 0.000 1.174 31 E CB 0.357 30.029 29.700 -0.046 0.000 1.047 31 E HN 0.160 nan 8.360 nan 0.000 0.477 32 Y N 2.909 123.152 120.300 -0.094 0.000 2.650 32 Y HA -0.088 4.467 4.550 0.008 0.000 0.331 32 Y C 0.709 176.591 175.900 -0.030 0.000 1.165 32 Y CA -0.232 57.831 58.100 -0.061 0.000 1.473 32 Y CB 0.178 38.597 38.460 -0.068 0.000 1.224 32 Y HN 0.022 nan 8.280 nan 0.000 0.533 33 D N 8.492 128.609 120.400 -0.471 0.000 2.793 33 D HA -0.112 4.532 4.640 0.007 0.000 0.230 33 D C -1.763 174.468 176.300 -0.114 0.000 1.139 33 D CA -0.502 53.322 54.000 -0.293 0.000 0.838 33 D CB 1.157 41.735 40.800 -0.371 0.000 1.149 33 D HN 0.439 nan 8.370 nan 0.000 0.526 34 P HA -0.074 nan 4.420 nan 0.000 0.228 34 P C 1.013 178.341 177.300 0.047 0.000 1.151 34 P CA 1.080 64.208 63.100 0.047 0.000 0.770 34 P CB 0.192 31.913 31.700 0.035 0.000 0.786 35 T N -4.976 109.585 114.554 0.011 0.000 2.990 35 T HA 0.193 4.548 4.350 0.007 0.000 0.250 35 T C 0.727 175.443 174.700 0.026 0.000 1.041 35 T CA -0.134 61.977 62.100 0.018 0.000 1.010 35 T CB -0.516 68.353 68.868 0.001 0.000 1.003 35 T HN -0.066 nan 8.240 nan 0.000 0.499 36 I N 2.692 123.273 120.570 0.018 0.000 2.505 36 I HA 0.205 4.379 4.170 0.007 0.000 0.287 36 I C 0.278 176.485 176.117 0.149 0.000 1.104 36 I CA 0.010 61.346 61.300 0.059 0.000 1.387 36 I CB 0.465 38.469 38.000 0.007 0.000 1.404 36 I HN 0.344 nan 8.210 nan 0.000 0.528 37 E N 6.442 126.691 120.200 0.082 0.000 2.145 37 E HA 0.379 4.734 4.350 0.007 0.000 0.270 37 E C -1.423 175.165 176.600 -0.019 0.000 0.906 37 E CA -0.520 55.908 56.400 0.047 0.000 0.761 37 E CB 1.383 31.087 29.700 0.008 0.000 1.116 37 E HN 0.521 nan 8.360 nan 0.000 0.408 38 D N 1.589 121.937 120.400 -0.088 0.000 2.639 38 D HA 0.269 4.913 4.640 0.007 0.000 0.271 38 D C -1.490 174.437 176.300 -0.621 0.000 1.254 38 D CA -0.351 53.459 54.000 -0.316 0.000 0.810 38 D CB 2.000 42.612 40.800 -0.314 0.000 1.351 38 D HN 0.371 nan 8.370 nan 0.000 0.427 39 S N 0.121 115.389 115.700 -0.720 0.000 2.549 39 S HA 0.816 5.291 4.470 0.007 0.000 0.297 39 S C -1.091 173.001 174.600 -0.846 0.000 1.115 39 S CA -0.502 57.300 58.200 -0.664 0.000 1.059 39 S CB 1.065 64.046 63.200 -0.365 0.000 1.046 39 S HN 0.397 nan 8.310 nan 0.000 0.506 40 Y N -0.114 120.170 120.300 -0.027 0.000 2.545 40 Y HA 0.677 5.231 4.550 0.007 0.000 0.348 40 Y C 0.296 176.198 175.900 0.004 0.000 1.002 40 Y CA -1.339 56.751 58.100 -0.017 0.000 1.039 40 Y CB 1.593 40.022 38.460 -0.051 0.000 1.271 40 Y HN 0.471 nan 8.280 nan 0.000 0.467 41 R N 1.595 122.188 120.500 0.155 0.000 2.589 41 R HA 0.564 4.908 4.340 0.007 0.000 0.293 41 R C -1.246 175.094 176.300 0.066 0.000 0.963 41 R CA -1.275 54.882 56.100 0.094 0.000 0.905 41 R CB 1.875 32.217 30.300 0.069 0.000 1.144 41 R HN 0.658 nan 8.270 nan 0.000 0.459 42 K N 1.091 121.519 120.400 0.047 0.000 2.601 42 K HA 0.169 4.493 4.320 0.007 0.000 0.249 42 K C -1.285 175.332 176.600 0.028 0.000 0.966 42 K CA -0.361 55.938 56.287 0.020 0.000 0.827 42 K CB 1.717 34.208 32.500 -0.015 0.000 1.178 42 K HN 0.482 nan 8.250 nan 0.000 0.437 43 Q N 3.509 123.320 119.800 0.019 0.000 2.274 43 Q HA 0.577 4.921 4.340 0.007 0.000 0.256 43 Q C -1.516 174.485 176.000 0.000 0.000 0.927 43 Q CA -0.613 55.199 55.803 0.014 0.000 0.939 43 Q CB 1.475 30.220 28.738 0.011 0.000 1.201 43 Q HN 0.513 nan 8.270 nan 0.000 0.426 44 V N 4.114 124.018 119.914 -0.017 0.000 3.000 44 V HA 0.360 4.484 4.120 0.007 0.000 0.300 44 V C -1.427 174.607 176.094 -0.099 0.000 1.251 44 V CA -0.729 61.536 62.300 -0.058 0.000 0.972 44 V CB 2.539 34.319 31.823 -0.072 0.000 1.065 44 V HN 0.582 nan 8.190 nan 0.000 0.431 45 V N 7.433 127.283 119.914 -0.107 0.000 2.432 45 V HA 0.500 4.624 4.120 0.007 0.000 0.271 45 V C 0.028 176.000 176.094 -0.203 0.000 1.046 45 V CA -0.053 62.182 62.300 -0.109 0.000 0.945 45 V CB 1.035 32.820 31.823 -0.064 0.000 0.992 45 V HN 0.617 nan 8.190 nan 0.000 0.471 46 I N 4.325 124.766 120.570 -0.216 0.000 2.410 46 I HA 0.399 4.574 4.170 0.007 0.000 0.286 46 I C -0.138 175.889 176.117 -0.150 0.000 1.009 46 I CA -0.584 60.539 61.300 -0.295 0.000 1.111 46 I CB 1.584 39.326 38.000 -0.430 0.000 1.262 46 I HN 0.615 nan 8.210 nan 0.000 0.443 47 D N 5.455 125.789 120.400 -0.109 0.000 2.686 47 D HA -0.210 4.434 4.640 0.007 0.000 0.235 47 D C 1.147 177.426 176.300 -0.035 0.000 1.160 47 D CA 1.415 55.383 54.000 -0.053 0.000 0.645 47 D CB -0.924 39.853 40.800 -0.038 0.000 1.039 47 D HN 1.176 nan 8.370 nan 0.000 0.423 48 G N 0.144 108.921 108.800 -0.039 0.000 2.205 48 G HA2 -0.361 3.603 3.960 0.007 0.000 0.261 48 G HA3 -0.361 3.603 3.960 0.007 0.000 0.261 48 G C 0.101 174.992 174.900 -0.015 0.000 0.980 48 G CA 0.636 45.722 45.100 -0.022 0.000 0.632 48 G HN 0.642 nan 8.290 nan 0.000 0.533 49 E N 1.037 121.227 120.200 -0.016 0.000 2.175 49 E HA 0.539 4.893 4.350 0.007 0.000 0.278 49 E C -0.253 176.348 176.600 0.002 0.000 0.969 49 E CA -0.388 56.017 56.400 0.009 0.000 0.796 49 E CB 0.689 30.416 29.700 0.044 0.000 1.104 49 E HN 0.064 nan 8.360 nan 0.000 0.395 50 T N 4.248 118.808 114.554 0.010 0.000 2.752 50 T HA 0.169 4.523 4.350 0.007 0.000 0.295 50 T C -0.491 174.232 174.700 0.039 0.000 0.923 50 T CA -0.235 61.869 62.100 0.007 0.000 1.112 50 T CB -0.232 68.638 68.868 0.003 0.000 0.884 50 T HN 0.411 nan 8.240 nan 0.000 0.525 51 C N 4.204 123.530 119.300 0.044 0.000 2.435 51 C HA 0.671 5.136 4.460 0.007 0.000 0.333 51 C C 0.016 175.055 174.990 0.083 0.000 1.202 51 C CA -1.042 58.046 59.018 0.117 0.000 1.830 51 C CB 0.744 28.581 27.740 0.161 0.000 2.326 51 C HN 0.769 nan 8.230 nan 0.000 0.507 52 L N 3.679 124.961 121.223 0.097 0.000 2.324 52 L HA 0.533 4.877 4.340 0.007 0.000 0.274 52 L C -0.519 176.420 176.870 0.115 0.000 1.012 52 L CA 0.028 54.913 54.840 0.075 0.000 0.859 52 L CB 0.257 42.340 42.059 0.040 0.000 1.224 52 L HN 0.588 nan 8.230 nan 0.000 0.429 53 L N 3.609 124.906 121.223 0.123 0.000 2.380 53 L HA 0.337 4.681 4.340 0.007 0.000 0.273 53 L C -0.253 176.694 176.870 0.128 0.000 1.138 53 L CA -0.234 54.698 54.840 0.153 0.000 0.832 53 L CB 0.806 42.945 42.059 0.133 0.000 1.124 53 L HN 0.539 nan 8.230 nan 0.000 0.454 54 D N 4.382 124.873 120.400 0.152 0.000 2.454 54 D HA 0.437 5.081 4.640 0.007 0.000 0.247 54 D C -0.790 175.639 176.300 0.214 0.000 1.129 54 D CA -0.261 53.840 54.000 0.169 0.000 0.877 54 D CB 0.804 41.697 40.800 0.155 0.000 1.082 54 D HN 0.265 nan 8.370 nan 0.000 0.537 55 I N 3.763 124.427 120.570 0.157 0.000 2.382 55 I HA 0.256 4.431 4.170 0.007 0.000 0.286 55 I C -0.433 175.669 176.117 -0.024 0.000 1.002 55 I CA -1.150 60.229 61.300 0.131 0.000 1.135 55 I CB 1.870 39.977 38.000 0.178 0.000 1.288 55 I HN 0.223 nan 8.210 nan 0.000 0.448 56 L N 6.499 127.611 121.223 -0.186 0.000 2.265 56 L HA 0.362 4.706 4.340 0.007 0.000 0.288 56 L C -0.321 176.471 176.870 -0.131 0.000 1.058 56 L CA 0.107 54.694 54.840 -0.421 0.000 0.809 56 L CB 0.838 42.373 42.059 -0.872 0.000 1.179 56 L HN 0.468 nan 8.230 nan 0.000 0.429 57 D N 3.367 123.737 120.400 -0.050 0.000 2.428 57 D HA 0.208 4.852 4.640 0.007 0.000 0.221 57 D C -0.169 176.140 176.300 0.014 0.000 1.123 57 D CA -0.216 53.816 54.000 0.053 0.000 0.869 57 D CB 0.641 41.551 40.800 0.184 0.000 1.032 57 D HN 0.647 nan 8.370 nan 0.000 0.506 58 T N 0.760 115.315 114.554 0.001 0.000 2.899 58 T HA 0.658 5.013 4.350 0.007 0.000 0.295 58 T C 0.029 174.751 174.700 0.036 0.000 1.033 58 T CA -0.797 61.305 62.100 0.004 0.000 1.084 58 T CB 1.548 70.426 68.868 0.016 0.000 0.979 58 T HN 0.447 nan 8.240 nan 0.000 0.532 59 A N 0.963 123.807 122.820 0.039 0.000 2.491 59 A HA 0.860 5.185 4.320 0.007 0.000 0.293 59 A C 0.168 177.780 177.584 0.046 0.000 1.047 59 A CA -0.168 51.903 52.037 0.057 0.000 0.735 59 A CB 0.953 20.000 19.000 0.079 0.000 1.281 59 A HN 2.297 nan 8.150 nan 0.000 0.398 60 G N 1.070 109.902 108.800 0.055 0.000 2.459 60 G HA2 0.533 4.497 3.960 0.007 0.000 0.685 60 G HA3 0.533 4.497 3.960 0.007 0.000 0.685 60 G C -1.080 173.851 174.900 0.053 0.000 1.303 60 G CA -0.143 44.985 45.100 0.048 0.000 0.907 60 G HN 1.938 nan 8.290 nan 0.000 0.632 61 Q N -0.460 119.369 119.800 0.049 0.000 2.456 61 Q HA 0.767 5.112 4.340 0.007 0.000 0.283 61 Q C 0.353 176.380 176.000 0.046 0.000 1.084 61 Q CA -0.233 55.599 55.803 0.049 0.000 0.801 61 Q CB 1.995 30.765 28.738 0.053 0.000 1.434 61 Q HN 1.049 nan 8.270 nan 0.000 0.419 62 E N 0.347 120.576 120.200 0.049 0.000 2.257 62 E HA -0.287 4.067 4.350 0.007 0.000 0.224 62 E C -1.371 175.276 176.600 0.079 0.000 1.286 62 E CA 1.533 57.971 56.400 0.063 0.000 0.716 62 E CB -0.919 28.809 29.700 0.047 0.000 1.159 62 E HN 0.646 nan 8.360 nan 0.000 0.367 63 E N -1.069 119.185 120.200 0.091 0.000 2.363 63 E HA 0.376 4.730 4.350 0.007 0.000 0.281 63 E C -1.116 175.564 176.600 0.135 0.000 0.953 63 E CA -0.931 55.537 56.400 0.114 0.000 0.778 63 E CB 0.652 30.396 29.700 0.073 0.000 1.220 63 E HN 0.074 nan 8.360 nan 0.000 0.431 64 Y N 1.063 121.379 120.300 0.027 0.000 2.354 64 Y HA 0.575 5.128 4.550 0.005 0.000 0.322 64 Y C 0.052 175.972 175.900 0.034 0.000 1.253 64 Y CA 0.006 58.125 58.100 0.031 0.000 1.272 64 Y CB 2.188 40.665 38.460 0.027 0.000 1.255 64 Y HN 0.615 nan 8.280 nan 0.000 0.500 65 S N 1.215 116.944 115.700 0.049 0.000 2.614 65 S HA 0.584 5.058 4.470 0.007 0.000 0.275 65 S C 0.198 174.854 174.600 0.093 0.000 1.161 65 S CA -0.104 58.131 58.200 0.059 0.000 0.969 65 S CB 0.995 64.195 63.200 -0.000 0.000 1.059 65 S HN 0.906 nan 8.310 nan 0.000 0.482 66 A N 5.443 128.332 122.820 0.115 0.000 1.902 66 A HA -0.057 4.267 4.320 0.007 0.000 0.217 66 A C 2.040 179.689 177.584 0.108 0.000 1.181 66 A CA 1.799 53.905 52.037 0.116 0.000 0.623 66 A CB -0.720 18.334 19.000 0.090 0.000 0.818 66 A HN 0.927 nan 8.150 nan 0.000 0.443 67 M N -1.176 118.485 119.600 0.101 0.000 2.099 67 M HA -0.149 4.336 4.480 0.007 0.000 0.262 67 M C 2.393 178.819 176.300 0.210 0.000 1.067 67 M CA 1.934 57.327 55.300 0.155 0.000 1.124 67 M CB -0.211 32.451 32.600 0.103 0.000 1.353 67 M HN 0.449 nan 8.290 nan 0.000 0.410 68 R N 0.037 120.592 120.500 0.091 0.000 2.081 68 R HA -0.198 4.146 4.340 0.007 0.000 0.235 68 R C 1.855 178.213 176.300 0.098 0.000 1.131 68 R CA 2.091 58.231 56.100 0.065 0.000 0.960 68 R CB -0.525 29.755 30.300 -0.032 0.000 0.856 68 R HN 0.440 nan 8.270 nan 0.000 0.436 69 D N 0.265 120.699 120.400 0.056 0.000 2.104 69 D HA -0.215 4.430 4.640 0.007 0.000 0.194 69 D C 1.830 178.203 176.300 0.122 0.000 0.994 69 D CA 1.395 55.447 54.000 0.087 0.000 0.830 69 D CB -0.023 40.874 40.800 0.162 0.000 0.959 69 D HN 0.144 nan 8.370 nan 0.000 0.452 70 Q N -0.928 118.947 119.800 0.124 0.000 2.084 70 Q HA -0.152 4.192 4.340 0.007 0.000 0.202 70 Q C 2.032 178.058 176.000 0.043 0.000 0.978 70 Q CA 1.468 57.312 55.803 0.067 0.000 0.844 70 Q CB -0.582 28.175 28.738 0.031 0.000 0.898 70 Q HN 0.444 nan 8.270 nan 0.000 0.426 71 Y N -1.060 119.255 120.300 0.025 0.000 2.242 71 Y HA -0.173 4.382 4.550 0.008 0.000 0.291 71 Y C 2.054 177.990 175.900 0.060 0.000 1.137 71 Y CA 1.163 59.272 58.100 0.014 0.000 1.181 71 Y CB -0.086 38.371 38.460 -0.005 0.000 0.989 71 Y HN 0.168 nan 8.280 nan 0.000 0.527 72 M N -0.199 119.561 119.600 0.267 0.000 2.080 72 M HA -0.225 4.259 4.480 0.007 0.000 0.260 72 M C 2.065 178.524 176.300 0.265 0.000 1.068 72 M CA 1.731 57.219 55.300 0.314 0.000 1.109 72 M CB -1.081 31.643 32.600 0.208 0.000 1.342 72 M HN 0.245 nan 8.290 nan 0.000 0.405 73 R N -0.428 120.165 120.500 0.155 0.000 2.075 73 R HA -0.075 4.269 4.340 0.007 0.000 0.232 73 R C 2.095 178.444 176.300 0.081 0.000 1.126 73 R CA 1.965 58.130 56.100 0.109 0.000 0.963 73 R CB -0.629 29.715 30.300 0.072 0.000 0.858 73 R HN 0.551 nan 8.270 nan 0.000 0.435 74 T N -2.317 112.254 114.554 0.027 0.000 3.060 74 T HA 0.138 4.493 4.350 0.007 0.000 0.249 74 T C 1.051 175.720 174.700 -0.051 0.000 1.079 74 T CA 0.021 62.103 62.100 -0.031 0.000 1.013 74 T CB 0.341 69.143 68.868 -0.109 0.000 0.975 74 T HN 0.184 nan 8.240 nan 0.000 0.518 75 G N 1.095 109.875 108.800 -0.034 0.000 2.321 75 G HA2 0.212 4.177 3.960 0.007 0.000 0.237 75 G HA3 0.212 4.177 3.960 0.007 0.000 0.237 75 G C 0.336 175.144 174.900 -0.153 0.000 1.282 75 G CA -0.368 44.641 45.100 -0.153 0.000 0.886 75 G HN 0.525 nan 8.290 nan 0.000 0.528 76 E N 1.088 121.198 120.200 -0.151 0.000 2.276 76 E HA 0.206 4.560 4.350 0.007 0.000 0.193 76 E C 1.271 177.814 176.600 -0.094 0.000 0.983 76 E CA 0.531 56.896 56.400 -0.059 0.000 0.861 76 E CB 0.611 30.324 29.700 0.022 0.000 0.817 76 E HN 0.576 nan 8.360 nan 0.000 0.485 77 G N 0.175 108.823 108.800 -0.253 0.000 2.704 77 G HA2 0.528 4.493 3.960 0.007 0.000 0.293 77 G HA3 0.528 4.493 3.960 0.007 0.000 0.293 77 G C -1.645 172.985 174.900 -0.449 0.000 1.421 77 G CA -0.748 44.246 45.100 -0.177 0.000 0.870 77 G HN -0.047 nan 8.290 nan 0.000 0.492 78 F N 0.301 120.249 119.950 -0.002 0.000 2.507 78 F HA 0.499 5.030 4.527 0.007 0.000 0.325 78 F C 0.263 176.039 175.800 -0.041 0.000 1.116 78 F CA -0.787 57.208 58.000 -0.009 0.000 0.930 78 F CB 2.340 41.336 39.000 -0.006 0.000 1.146 78 F HN 0.077 nan 8.300 nan 0.000 0.447 79 L N 3.594 124.844 121.223 0.044 0.000 2.260 79 L HA 0.312 4.656 4.340 0.007 0.000 0.289 79 L C -0.826 176.051 176.870 0.011 0.000 1.057 79 L CA -0.365 54.443 54.840 -0.052 0.000 0.811 79 L CB 0.697 42.601 42.059 -0.260 0.000 1.184 79 L HN 0.687 nan 8.230 nan 0.000 0.429 80 C N 4.602 123.933 119.300 0.052 0.000 2.203 80 C HA 0.398 4.863 4.460 0.007 0.000 0.325 80 C C 0.482 175.526 174.990 0.091 0.000 1.156 80 C CA -0.772 58.283 59.018 0.061 0.000 1.597 80 C CB 0.248 28.066 27.740 0.129 0.000 2.148 80 C HN 0.429 nan 8.230 nan 0.000 0.472 81 V N 5.476 125.393 119.914 0.005 0.000 2.394 81 V HA 0.620 4.744 4.120 0.007 0.000 0.282 81 V C -0.094 176.076 176.094 0.126 0.000 1.031 81 V CA -0.300 62.005 62.300 0.010 0.000 0.881 81 V CB 0.783 32.562 31.823 -0.074 0.000 0.982 81 V HN 0.746 nan 8.190 nan 0.000 0.451 82 F N 2.562 122.565 119.950 0.088 0.000 2.631 82 F HA 0.995 5.526 4.527 0.006 0.000 0.328 82 F C -0.064 175.806 175.800 0.116 0.000 1.067 82 F CA -1.521 56.556 58.000 0.129 0.000 0.969 82 F CB 1.531 40.680 39.000 0.248 0.000 1.332 82 F HN 0.544 nan 8.300 nan 0.000 0.490 83 A N 1.648 124.559 122.820 0.152 0.000 2.317 83 A HA 0.570 4.894 4.320 0.007 0.000 0.327 83 A C 0.727 178.404 177.584 0.154 0.000 1.178 83 A CA -0.586 51.455 52.037 0.007 0.000 0.817 83 A CB 0.360 19.395 19.000 0.058 0.000 1.189 83 A HN 1.156 nan 8.150 nan 0.000 0.489 84 I N 0.389 120.966 120.570 0.012 0.000 3.083 84 I HA -0.056 4.119 4.170 0.007 0.000 0.273 84 I C 0.810 176.985 176.117 0.096 0.000 1.297 84 I CA 1.385 62.763 61.300 0.129 0.000 1.452 84 I CB -0.180 37.854 38.000 0.056 0.000 1.078 84 I HN 0.584 nan 8.210 nan 0.000 0.484 85 N N 1.157 119.904 118.700 0.078 0.000 2.338 85 N HA 0.066 4.810 4.740 0.007 0.000 0.251 85 N C -0.571 174.990 175.510 0.084 0.000 1.199 85 N CA -0.194 52.892 53.050 0.061 0.000 0.879 85 N CB -0.139 38.368 38.487 0.034 0.000 1.159 85 N HN 0.317 nan 8.380 nan 0.000 0.514 86 N N 0.350 119.131 118.700 0.136 0.000 2.640 86 N HA 0.175 4.919 4.740 0.007 0.000 0.262 86 N C 0.038 175.662 175.510 0.190 0.000 1.174 86 N CA -0.131 53.008 53.050 0.148 0.000 0.791 86 N CB 1.192 39.775 38.487 0.160 0.000 1.279 86 N HN -0.094 nan 8.380 nan 0.000 0.535 87 T N 1.365 115.998 114.554 0.131 0.000 2.684 87 T HA -0.194 4.161 4.350 0.007 0.000 0.267 87 T C 1.646 176.448 174.700 0.170 0.000 1.036 87 T CA 1.562 63.741 62.100 0.132 0.000 1.148 87 T CB 0.123 69.036 68.868 0.075 0.000 0.863 87 T HN 0.460 nan 8.240 nan 0.000 0.436 88 K N 1.763 122.244 120.400 0.134 0.000 2.063 88 K HA -0.122 4.202 4.320 0.007 0.000 0.208 88 K C 2.456 179.152 176.600 0.159 0.000 1.048 88 K CA 1.939 58.299 56.287 0.123 0.000 0.928 88 K CB -0.535 32.024 32.500 0.098 0.000 0.713 88 K HN 0.405 nan 8.250 nan 0.000 0.442 89 S N -0.388 115.435 115.700 0.206 0.000 2.383 89 S HA -0.182 4.292 4.470 0.007 0.000 0.229 89 S C 1.998 176.774 174.600 0.292 0.000 1.030 89 S CA 1.013 59.370 58.200 0.262 0.000 1.002 89 S CB -0.813 62.557 63.200 0.284 0.000 0.829 89 S HN 0.396 nan 8.310 nan 0.000 0.467 90 F N 2.768 122.753 119.950 0.059 0.000 2.102 90 F HA 0.023 4.554 4.527 0.007 0.000 0.298 90 F C 2.298 178.008 175.800 -0.150 0.000 1.105 90 F CA 1.817 59.646 58.000 -0.286 0.000 1.239 90 F CB -0.582 38.119 39.000 -0.498 0.000 0.991 90 F HN 0.245 nan 8.300 nan 0.000 0.474 91 E N -0.308 119.865 120.200 -0.044 0.000 2.153 91 E HA -0.216 4.138 4.350 0.007 0.000 0.194 91 E C 1.651 178.222 176.600 -0.047 0.000 0.988 91 E CA 1.233 57.571 56.400 -0.104 0.000 0.811 91 E CB -0.250 29.457 29.700 0.012 0.000 0.746 91 E HN 0.407 nan 8.360 nan 0.000 0.466 92 D N 0.546 120.974 120.400 0.048 0.000 2.264 92 D HA -0.115 4.530 4.640 0.007 0.000 0.208 92 D C 1.710 178.113 176.300 0.172 0.000 0.966 92 D CA 0.485 54.551 54.000 0.110 0.000 0.864 92 D CB -0.011 40.943 40.800 0.257 0.000 0.933 92 D HN 0.139 nan 8.370 nan 0.000 0.499 93 I N 0.794 121.439 120.570 0.124 0.000 2.264 93 I HA -0.270 3.904 4.170 0.007 0.000 0.248 93 I C 2.285 178.493 176.117 0.152 0.000 1.111 93 I CA 1.221 62.630 61.300 0.181 0.000 1.382 93 I CB -1.095 36.906 38.000 0.002 0.000 1.060 93 I HN 0.300 nan 8.210 nan 0.000 0.418 94 H N 1.195 120.260 119.070 -0.009 0.000 2.353 94 H HA -0.215 4.345 4.556 0.007 0.000 0.298 94 H C 2.004 177.290 175.328 -0.071 0.000 1.103 94 H CA 1.734 57.782 56.048 0.000 0.000 1.293 94 H CB 0.403 30.143 29.762 -0.036 0.000 1.372 94 H HN 0.330 nan 8.280 nan 0.000 0.501 95 Q N -0.019 119.646 119.800 -0.226 0.000 2.172 95 Q HA -0.115 4.229 4.340 0.007 0.000 0.200 95 Q C 2.141 177.905 176.000 -0.393 0.000 0.964 95 Q CA 0.915 56.498 55.803 -0.368 0.000 0.855 95 Q CB -0.449 28.089 28.738 -0.333 0.000 0.918 95 Q HN 0.622 nan 8.270 nan 0.000 0.444 96 Y N 0.652 120.872 120.300 -0.133 0.000 2.200 96 Y HA -0.196 4.358 4.550 0.006 0.000 0.290 96 Y C 2.617 178.384 175.900 -0.222 0.000 1.137 96 Y CA 1.493 59.514 58.100 -0.132 0.000 1.163 96 Y CB -0.304 38.123 38.460 -0.056 0.000 0.988 96 Y HN 0.071 nan 8.280 nan 0.000 0.518 97 R N 0.780 121.202 120.500 -0.130 0.000 2.081 97 R HA -0.139 4.205 4.340 0.007 0.000 0.235 97 R C 1.893 177.980 176.300 -0.354 0.000 1.131 97 R CA 1.721 57.624 56.100 -0.328 0.000 0.960 97 R CB -0.294 29.654 30.300 -0.587 0.000 0.856 97 R HN 0.137 nan 8.270 nan 0.000 0.436 98 E N 0.588 120.561 120.200 -0.378 0.000 2.077 98 E HA -0.246 4.108 4.350 0.007 0.000 0.193 98 E C 1.836 178.290 176.600 -0.242 0.000 0.989 98 E CA 1.347 57.550 56.400 -0.330 0.000 0.800 98 E CB -0.286 29.178 29.700 -0.393 0.000 0.746 98 E HN 0.600 nan 8.360 nan 0.000 0.452 99 Q N 0.467 120.129 119.800 -0.231 0.000 2.061 99 Q HA -0.159 4.186 4.340 0.007 0.000 0.204 99 Q C 2.304 178.183 176.000 -0.203 0.000 0.984 99 Q CA 1.305 57.002 55.803 -0.177 0.000 0.846 99 Q CB -0.126 28.525 28.738 -0.145 0.000 0.902 99 Q HN 0.252 nan 8.270 nan 0.000 0.421 100 I N 0.547 120.941 120.570 -0.293 0.000 2.252 100 I HA -0.283 3.892 4.170 0.007 0.000 0.245 100 I C 2.386 178.321 176.117 -0.303 0.000 1.102 100 I CA 1.208 62.237 61.300 -0.452 0.000 1.385 100 I CB -0.195 37.381 38.000 -0.706 0.000 1.064 100 I HN 0.159 nan 8.210 nan 0.000 0.414 101 K N 0.336 120.589 120.400 -0.245 0.000 2.063 101 K HA -0.231 4.094 4.320 0.007 0.000 0.208 101 K C 2.274 178.806 176.600 -0.113 0.000 1.048 101 K CA 1.366 57.554 56.287 -0.165 0.000 0.928 101 K CB -0.259 32.143 32.500 -0.162 0.000 0.713 101 K HN 0.259 nan 8.250 nan 0.000 0.442 102 R N 1.059 121.490 120.500 -0.115 0.000 2.073 102 R HA -0.115 4.230 4.340 0.007 0.000 0.234 102 R C 2.256 178.528 176.300 -0.048 0.000 1.134 102 R CA 1.241 57.298 56.100 -0.072 0.000 0.952 102 R CB -0.463 29.796 30.300 -0.070 0.000 0.850 102 R HN 0.052 nan 8.270 nan 0.000 0.433 103 V N 1.248 121.126 119.914 -0.060 0.000 2.392 103 V HA -0.191 3.933 4.120 0.007 0.000 0.249 103 V C 1.383 177.480 176.094 0.006 0.000 1.059 103 V CA 1.830 64.121 62.300 -0.016 0.000 1.051 103 V CB -0.183 31.636 31.823 -0.008 0.000 0.658 103 V HN 0.315 nan 8.190 nan 0.000 0.455 104 K N -0.463 119.927 120.400 -0.017 0.000 2.374 104 K HA 0.112 4.437 4.320 0.007 0.000 0.196 104 K C 0.776 177.387 176.600 0.018 0.000 1.023 104 K CA 0.619 56.918 56.287 0.020 0.000 1.103 104 K CB -0.314 32.199 32.500 0.023 0.000 0.848 104 K HN 0.582 nan 8.250 nan 0.000 0.528 105 D N 1.317 121.715 120.400 -0.003 0.000 2.692 105 D HA -0.175 4.469 4.640 0.007 0.000 0.233 105 D C -1.097 175.206 176.300 0.006 0.000 1.172 105 D CA 0.722 54.721 54.000 -0.002 0.000 0.636 105 D CB -0.868 39.937 40.800 0.008 0.000 1.028 105 D HN 0.119 nan 8.370 nan 0.000 0.419 106 S N -0.516 115.182 115.700 -0.004 0.000 2.537 106 S HA 0.420 4.895 4.470 0.007 0.000 0.271 106 S C -0.228 174.366 174.600 -0.011 0.000 1.148 106 S CA -0.127 58.082 58.200 0.014 0.000 0.868 106 S CB 1.261 64.496 63.200 0.058 0.000 1.115 106 S HN 0.159 nan 8.310 nan 0.000 0.461 107 D N 1.327 121.728 120.400 0.002 0.000 2.340 107 D HA 0.184 4.828 4.640 0.007 0.000 0.217 107 D C -0.105 176.208 176.300 0.021 0.000 1.081 107 D CA 0.040 54.032 54.000 -0.013 0.000 0.842 107 D CB 0.125 40.921 40.800 -0.006 0.000 0.934 107 D HN 0.338 nan 8.370 nan 0.000 0.511 108 D N 0.607 121.047 120.400 0.066 0.000 2.434 108 D HA 0.255 4.900 4.640 0.007 0.000 0.275 108 D C -1.342 175.058 176.300 0.165 0.000 1.172 108 D CA -0.616 53.468 54.000 0.139 0.000 0.916 108 D CB 0.708 41.614 40.800 0.178 0.000 1.041 108 D HN -0.181 nan 8.370 nan 0.000 0.501 109 V N 3.719 123.650 119.914 0.027 0.000 2.588 109 V HA 0.459 4.583 4.120 0.007 0.000 0.304 109 V C -2.127 173.926 176.094 -0.069 0.000 1.042 109 V CA -1.939 60.313 62.300 -0.079 0.000 0.877 109 V CB 2.082 33.887 31.823 -0.030 0.000 0.996 109 V HN 0.326 nan 8.190 nan 0.000 0.425 110 P HA 0.239 nan 4.420 nan 0.000 0.262 110 P C -0.613 176.746 177.300 0.098 0.000 1.199 110 P CA 0.436 63.516 63.100 -0.033 0.000 0.763 110 P CB 0.231 31.890 31.700 -0.068 0.000 0.790 111 M N 3.086 122.743 119.600 0.095 0.000 2.471 111 M HA 0.447 4.932 4.480 0.007 0.000 0.284 111 M C -1.999 174.364 176.300 0.104 0.000 1.203 111 M CA -0.801 54.577 55.300 0.130 0.000 0.915 111 M CB 2.132 34.800 32.600 0.114 0.000 1.734 111 M HN -0.082 nan 8.290 nan 0.000 0.485 112 V N 3.918 123.887 119.914 0.092 0.000 2.638 112 V HA 0.495 4.619 4.120 0.007 0.000 0.306 112 V C -1.110 175.056 176.094 0.120 0.000 1.052 112 V CA -0.825 61.523 62.300 0.080 0.000 0.885 112 V CB 1.971 33.793 31.823 -0.002 0.000 0.999 112 V HN 0.782 nan 8.190 nan 0.000 0.424 113 L N 6.286 127.636 121.223 0.212 0.000 2.290 113 L HA 0.632 4.977 4.340 0.007 0.000 0.284 113 L C -0.471 176.584 176.870 0.308 0.000 1.078 113 L CA 0.433 55.476 54.840 0.337 0.000 0.815 113 L CB 1.309 43.653 42.059 0.474 0.000 1.162 113 L HN 0.461 nan 8.230 nan 0.000 0.435 114 V N 4.753 124.786 119.914 0.198 0.000 2.409 114 V HA 0.615 4.739 4.120 0.007 0.000 0.291 114 V C 0.531 176.467 176.094 -0.263 0.000 1.020 114 V CA -0.428 61.839 62.300 -0.055 0.000 0.848 114 V CB 1.428 33.152 31.823 -0.164 0.000 0.990 114 V HN 0.900 nan 8.190 nan 0.000 0.430 115 G N 3.016 111.584 108.800 -0.386 0.000 2.504 115 G HA2 0.410 4.374 3.960 0.007 0.000 0.326 115 G HA3 0.410 4.374 3.960 0.007 0.000 0.326 115 G C -0.416 174.194 174.900 -0.485 0.000 1.073 115 G CA -0.342 44.224 45.100 -0.890 0.000 1.030 115 G HN 0.614 nan 8.290 nan 0.000 0.448 116 N N 1.152 119.585 118.700 -0.445 0.000 2.458 116 N HA 0.394 5.139 4.740 0.007 0.000 0.271 116 N C 0.981 176.393 175.510 -0.163 0.000 1.210 116 N CA -0.637 52.271 53.050 -0.237 0.000 0.978 116 N CB 0.565 38.952 38.487 -0.167 0.000 1.206 116 N HN 0.491 nan 8.380 nan 0.000 0.536 117 R N -0.457 119.971 120.500 -0.120 0.000 3.527 117 R HA -0.157 4.188 4.340 0.007 0.000 0.288 117 R C 0.759 177.003 176.300 -0.094 0.000 1.146 117 R CA 0.796 56.839 56.100 -0.095 0.000 0.778 117 R CB -2.943 27.328 30.300 -0.047 0.000 1.289 117 R HN 0.736 nan 8.270 nan 0.000 0.454 118 C N -0.792 118.441 119.300 -0.111 0.000 2.511 118 C HA 0.022 4.487 4.460 0.007 0.000 0.277 118 C C 1.930 176.869 174.990 -0.085 0.000 1.451 118 C CA 0.422 59.387 59.018 -0.089 0.000 1.735 118 C CB -0.483 27.200 27.740 -0.095 0.000 1.704 118 C HN 0.569 nan 8.230 nan 0.000 0.571 119 D N 0.976 121.312 120.400 -0.107 0.000 2.347 119 D HA 0.016 4.661 4.640 0.007 0.000 0.213 119 D C 0.695 176.946 176.300 -0.083 0.000 0.985 119 D CA 0.254 54.189 54.000 -0.108 0.000 0.879 119 D CB -0.126 40.580 40.800 -0.156 0.000 0.919 119 D HN 0.532 nan 8.370 nan 0.000 0.526 120 L N 1.086 122.267 121.223 -0.069 0.000 2.375 120 L HA 0.461 4.806 4.340 0.007 0.000 0.271 120 L C 0.837 177.688 176.870 -0.032 0.000 1.107 120 L CA -0.885 53.928 54.840 -0.045 0.000 0.806 120 L CB 1.435 43.475 42.059 -0.032 0.000 1.146 120 L HN -0.054 nan 8.230 nan 0.000 0.447 121 A N 2.768 125.573 122.820 -0.024 0.000 2.296 121 A HA 0.605 4.930 4.320 0.007 0.000 0.264 121 A C 0.829 178.406 177.584 -0.012 0.000 1.097 121 A CA 0.221 52.247 52.037 -0.019 0.000 0.811 121 A CB 0.301 19.292 19.000 -0.016 0.000 1.072 121 A HN 1.355 nan 8.150 nan 0.000 0.495 122 A N 0.234 123.048 122.820 -0.011 0.000 2.667 122 A HA -0.127 4.197 4.320 0.007 0.000 0.298 122 A C 0.618 178.199 177.584 -0.006 0.000 1.483 122 A CA 1.093 53.125 52.037 -0.008 0.000 0.738 122 A CB -2.058 16.939 19.000 -0.005 0.000 1.067 122 A HN 1.572 nan 8.150 nan 0.000 0.451 123 R N -0.367 120.129 120.500 -0.007 0.000 2.638 123 R HA 0.272 4.617 4.340 0.007 0.000 0.268 123 R C 0.811 177.104 176.300 -0.011 0.000 1.006 123 R CA 0.749 56.847 56.100 -0.004 0.000 1.088 123 R CB -0.221 30.076 30.300 -0.004 0.000 0.950 123 R HN 0.894 nan 8.270 nan 0.000 0.419 124 T N -1.625 112.925 114.554 -0.007 0.000 3.023 124 T HA 0.168 4.522 4.350 0.007 0.000 0.253 124 T C 0.424 175.083 174.700 -0.069 0.000 1.038 124 T CA -0.409 61.678 62.100 -0.022 0.000 0.962 124 T CB 0.438 69.306 68.868 0.001 0.000 1.018 124 T HN 0.318 nan 8.240 nan 0.000 0.521 125 V N 2.708 122.569 119.914 -0.089 0.000 2.378 125 V HA 0.397 4.522 4.120 0.007 0.000 0.288 125 V C -0.317 175.665 176.094 -0.186 0.000 1.016 125 V CA -1.141 61.009 62.300 -0.249 0.000 0.840 125 V CB 1.562 33.149 31.823 -0.392 0.000 0.994 125 V HN 0.273 nan 8.190 nan 0.000 0.431 126 E N 1.941 122.015 120.200 -0.210 0.000 2.383 126 E HA 0.131 4.486 4.350 0.007 0.000 0.264 126 E C 1.324 177.839 176.600 -0.141 0.000 1.050 126 E CA 0.097 56.419 56.400 -0.130 0.000 0.896 126 E CB 1.499 31.134 29.700 -0.108 0.000 0.982 126 E HN 0.626 nan 8.360 nan 0.000 0.424 127 S N 2.942 118.620 115.700 -0.037 0.000 2.372 127 S HA -0.277 4.197 4.470 0.007 0.000 0.227 127 S C 1.824 176.378 174.600 -0.077 0.000 1.044 127 S CA 2.001 60.217 58.200 0.027 0.000 1.050 127 S CB -0.040 63.225 63.200 0.109 0.000 0.901 127 S HN 0.588 nan 8.310 nan 0.000 0.447 128 R N 0.382 120.843 120.500 -0.066 0.000 2.103 128 R HA -0.180 4.164 4.340 0.007 0.000 0.242 128 R C 2.438 178.666 176.300 -0.120 0.000 1.142 128 R CA 2.135 58.193 56.100 -0.070 0.000 0.960 128 R CB -0.489 29.780 30.300 -0.052 0.000 0.858 128 R HN 0.575 nan 8.270 nan 0.000 0.439 129 Q N -0.335 119.358 119.800 -0.178 0.000 2.050 129 Q HA -0.131 4.214 4.340 0.007 0.000 0.202 129 Q C 2.215 178.115 176.000 -0.165 0.000 0.980 129 Q CA 1.853 57.542 55.803 -0.191 0.000 0.840 129 Q CB -0.142 28.389 28.738 -0.346 0.000 0.898 129 Q HN 0.514 nan 8.270 nan 0.000 0.424 130 A N 0.809 123.388 122.820 -0.402 0.000 1.898 130 A HA -0.228 4.096 4.320 0.007 0.000 0.216 130 A C 1.955 179.272 177.584 -0.445 0.000 1.181 130 A CA 1.325 53.079 52.037 -0.471 0.000 0.620 130 A CB -0.429 17.911 19.000 -1.099 0.000 0.819 130 A HN 0.340 nan 8.150 nan 0.000 0.442 131 Q N -0.355 119.236 119.800 -0.348 0.000 2.096 131 Q HA -0.207 4.138 4.340 0.007 0.000 0.204 131 Q C 1.474 177.430 176.000 -0.074 0.000 0.982 131 Q CA 1.556 57.303 55.803 -0.094 0.000 0.850 131 Q CB -0.250 28.491 28.738 0.004 0.000 0.901 131 Q HN 0.583 nan 8.270 nan 0.000 0.422 132 D N 0.488 120.833 120.400 -0.091 0.000 2.117 132 D HA -0.145 4.500 4.640 0.007 0.000 0.197 132 D C 1.770 177.982 176.300 -0.146 0.000 0.987 132 D CA 0.703 54.651 54.000 -0.086 0.000 0.829 132 D CB -0.168 40.590 40.800 -0.069 0.000 0.961 132 D HN 0.086 nan 8.370 nan 0.000 0.460 133 L N 0.803 121.917 121.223 -0.180 0.000 2.017 133 L HA -0.064 4.281 4.340 0.007 0.000 0.208 133 L C 2.107 178.663 176.870 -0.524 0.000 1.073 133 L CA 1.795 56.396 54.840 -0.400 0.000 0.745 133 L CB -0.799 41.020 42.059 -0.400 0.000 0.894 133 L HN -0.013 nan 8.230 nan 0.000 0.432 134 A N -0.421 122.261 122.820 -0.230 0.000 1.902 134 A HA -0.257 4.068 4.320 0.007 0.000 0.217 134 A C 2.517 180.085 177.584 -0.026 0.000 1.181 134 A CA 1.773 53.775 52.037 -0.059 0.000 0.623 134 A CB -0.686 18.389 19.000 0.124 0.000 0.818 134 A HN 0.523 nan 8.150 nan 0.000 0.443 135 R N 0.501 120.977 120.500 -0.039 0.000 2.091 135 R HA -0.168 4.176 4.340 0.007 0.000 0.238 135 R C 2.386 178.678 176.300 -0.013 0.000 1.136 135 R CA 2.231 58.327 56.100 -0.007 0.000 0.959 135 R CB -0.391 29.902 30.300 -0.012 0.000 0.856 135 R HN 0.619 nan 8.270 nan 0.000 0.437 136 S N -0.686 114.955 115.700 -0.099 0.000 2.419 136 S HA -0.137 4.337 4.470 0.007 0.000 0.233 136 S C 1.404 176.080 174.600 0.127 0.000 1.016 136 S CA 0.734 58.903 58.200 -0.053 0.000 0.974 136 S CB -0.272 62.837 63.200 -0.152 0.000 0.786 136 S HN 0.454 nan 8.310 nan 0.000 0.492 137 Y N 1.648 121.964 120.300 0.026 0.000 2.482 137 Y HA 0.409 4.963 4.550 0.007 0.000 0.270 137 Y C 2.010 177.934 175.900 0.040 0.000 1.152 137 Y CA -1.014 57.104 58.100 0.031 0.000 1.292 137 Y CB -0.877 37.602 38.460 0.033 0.000 1.070 137 Y HN 0.413 nan 8.280 nan 0.000 0.528 138 G N 1.658 110.569 108.800 0.184 0.000 2.221 138 G HA2 -0.270 3.694 3.960 0.007 0.000 0.265 138 G HA3 -0.270 3.694 3.960 0.007 0.000 0.265 138 G C 0.156 175.138 174.900 0.136 0.000 1.041 138 G CA 0.561 45.739 45.100 0.131 0.000 0.807 138 G HN 0.501 nan 8.290 nan 0.000 0.502 139 I N -3.389 117.276 120.570 0.158 0.000 3.002 139 I HA 0.863 5.037 4.170 0.007 0.000 0.310 139 I C -2.509 173.695 176.117 0.144 0.000 1.087 139 I CA -3.363 58.029 61.300 0.153 0.000 1.017 139 I CB 2.064 40.178 38.000 0.190 0.000 1.226 139 I HN -0.115 nan 8.210 nan 0.000 0.443 140 P HA 0.171 nan 4.420 nan 0.000 0.274 140 P C -1.694 175.726 177.300 0.200 0.000 1.231 140 P CA 0.196 63.374 63.100 0.130 0.000 0.790 140 P CB 0.240 31.986 31.700 0.076 0.000 0.951 141 Y N 2.571 122.911 120.300 0.067 0.000 2.335 141 Y HA 0.610 5.164 4.550 0.007 0.000 0.338 141 Y C -0.960 174.967 175.900 0.045 0.000 0.977 141 Y CA -0.954 57.196 58.100 0.084 0.000 1.114 141 Y CB 0.692 39.217 38.460 0.109 0.000 1.182 141 Y HN 0.197 nan 8.280 nan 0.000 0.463 142 I N 6.081 126.287 120.570 -0.606 0.000 2.499 142 I HA 0.302 4.477 4.170 0.007 0.000 0.288 142 I C -0.692 174.959 176.117 -0.776 0.000 1.048 142 I CA -0.826 60.116 61.300 -0.596 0.000 1.062 142 I CB 1.991 39.821 38.000 -0.282 0.000 1.238 142 I HN 0.540 nan 8.210 nan 0.000 0.426 143 E N 4.252 124.050 120.200 -0.669 0.000 2.266 143 E HA 0.497 4.852 4.350 0.007 0.000 0.277 143 E C -0.555 175.882 176.600 -0.272 0.000 1.018 143 E CA -0.333 55.805 56.400 -0.436 0.000 0.840 143 E CB 2.058 31.593 29.700 -0.275 0.000 1.082 143 E HN 0.671 nan 8.360 nan 0.000 0.395 144 T N -1.289 113.128 114.554 -0.229 0.000 2.896 144 T HA 0.484 4.839 4.350 0.007 0.000 0.297 144 T C -0.586 174.022 174.700 -0.153 0.000 1.108 144 T CA -0.924 61.071 62.100 -0.176 0.000 1.004 144 T CB 1.809 70.579 68.868 -0.164 0.000 1.159 144 T HN 0.217 nan 8.240 nan 0.000 0.499 145 S N -0.098 115.518 115.700 -0.139 0.000 2.756 145 S HA 0.597 5.071 4.470 0.007 0.000 0.303 145 S C 1.140 175.650 174.600 -0.150 0.000 1.135 145 S CA -0.187 57.918 58.200 -0.158 0.000 1.066 145 S CB 0.671 63.764 63.200 -0.178 0.000 1.008 145 S HN 1.152 nan 8.310 nan 0.000 0.482 146 A N 4.935 127.684 122.820 -0.118 0.000 2.067 146 A HA -0.003 4.321 4.320 0.007 0.000 0.219 146 A C 2.013 179.493 177.584 -0.172 0.000 1.158 146 A CA 1.308 53.322 52.037 -0.038 0.000 0.661 146 A CB -0.315 18.756 19.000 0.119 0.000 0.801 146 A HN 0.804 nan 8.150 nan 0.000 0.452 147 K N -0.389 119.655 120.400 -0.593 0.000 2.007 147 K HA -0.118 4.206 4.320 0.007 0.000 0.206 147 K C 2.045 178.385 176.600 -0.434 0.000 1.047 147 K CA 1.842 57.511 56.287 -1.030 0.000 0.937 147 K CB -0.209 31.566 32.500 -1.209 0.000 0.718 147 K HN 0.575 nan 8.250 nan 0.000 0.438 148 T N -2.577 111.799 114.554 -0.298 0.000 3.065 148 T HA 0.126 4.481 4.350 0.007 0.000 0.252 148 T C 1.002 175.627 174.700 -0.125 0.000 1.099 148 T CA 0.411 62.403 62.100 -0.180 0.000 1.063 148 T CB 0.165 68.941 68.868 -0.153 0.000 0.948 148 T HN 0.451 nan 8.240 nan 0.000 0.506 149 R N -0.185 120.241 120.500 -0.123 0.000 3.728 149 R HA -0.172 4.173 4.340 0.007 0.000 0.478 149 R C 0.129 176.374 176.300 -0.091 0.000 0.932 149 R CA 0.871 56.918 56.100 -0.088 0.000 1.317 149 R CB -1.984 28.276 30.300 -0.067 0.000 1.987 149 R HN 0.699 nan 8.270 nan 0.000 0.509 150 Q N -0.016 119.723 119.800 -0.101 0.000 2.269 150 Q HA 0.156 4.500 4.340 0.007 0.000 0.300 150 Q C 1.200 177.136 176.000 -0.107 0.000 1.070 150 Q CA 1.667 57.412 55.803 -0.098 0.000 0.957 150 Q CB 0.263 28.941 28.738 -0.101 0.000 1.131 150 Q HN 0.475 nan 8.270 nan 0.000 0.377 151 G N 2.331 111.068 108.800 -0.106 0.000 2.212 151 G HA2 -0.321 3.643 3.960 0.007 0.000 0.266 151 G HA3 -0.321 3.643 3.960 0.007 0.000 0.266 151 G C 0.622 175.450 174.900 -0.120 0.000 0.978 151 G CA 0.387 45.412 45.100 -0.124 0.000 0.632 151 G HN 0.560 nan 8.290 nan 0.000 0.537 152 V N 0.530 120.387 119.914 -0.094 0.000 2.270 152 V HA -0.135 3.990 4.120 0.007 0.000 0.245 152 V C 2.582 178.643 176.094 -0.056 0.000 1.043 152 V CA 2.808 65.090 62.300 -0.030 0.000 1.014 152 V CB -0.561 31.253 31.823 -0.015 0.000 0.645 152 V HN 0.596 nan 8.190 nan 0.000 0.447 153 E N -0.074 119.987 120.200 -0.231 0.000 2.085 153 E HA -0.277 4.078 4.350 0.007 0.000 0.194 153 E C 1.979 178.253 176.600 -0.543 0.000 0.994 153 E CA 1.609 57.638 56.400 -0.617 0.000 0.801 153 E CB -0.255 29.125 29.700 -0.534 0.000 0.743 153 E HN 0.581 nan 8.360 nan 0.000 0.453 154 D N 0.290 120.546 120.400 -0.240 0.000 2.116 154 D HA -0.177 4.467 4.640 0.007 0.000 0.193 154 D C 1.829 178.060 176.300 -0.115 0.000 0.998 154 D CA 1.593 55.515 54.000 -0.130 0.000 0.836 154 D CB -0.198 40.539 40.800 -0.104 0.000 0.951 154 D HN 0.202 nan 8.370 nan 0.000 0.449 155 A N -0.486 122.246 122.820 -0.147 0.000 1.873 155 A HA -0.116 4.208 4.320 0.007 0.000 0.215 155 A C 2.095 179.562 177.584 -0.196 0.000 1.186 155 A CA 1.019 52.938 52.037 -0.197 0.000 0.616 155 A CB -0.988 17.839 19.000 -0.288 0.000 0.823 155 A HN 0.206 nan 8.150 nan 0.000 0.442 156 F N -1.451 118.402 119.950 -0.162 0.000 2.146 156 F HA -0.126 4.405 4.527 0.007 0.000 0.298 156 F C 2.294 178.144 175.800 0.083 0.000 1.096 156 F CA 1.338 59.298 58.000 -0.067 0.000 1.275 156 F CB -0.500 38.447 39.000 -0.089 0.000 1.008 156 F HN 0.259 nan 8.300 nan 0.000 0.480 157 Y N -0.128 120.239 120.300 0.111 0.000 2.263 157 Y HA -0.127 4.427 4.550 0.007 0.000 0.292 157 Y C 2.638 178.519 175.900 -0.032 0.000 1.130 157 Y CA 0.850 58.956 58.100 0.010 0.000 1.179 157 Y CB -1.982 36.478 38.460 0.001 0.000 0.998 157 Y HN -0.009 nan 8.280 nan 0.000 0.532 158 T N 1.009 115.632 114.554 0.115 0.000 2.720 158 T HA -0.186 4.168 4.350 0.007 0.000 0.268 158 T C 2.076 176.790 174.700 0.023 0.000 1.037 158 T CA 1.414 63.541 62.100 0.044 0.000 1.144 158 T CB -0.651 68.221 68.868 0.007 0.000 0.864 158 T HN 0.179 nan 8.240 nan 0.000 0.444 159 L N 1.271 122.501 121.223 0.011 0.000 2.083 159 L HA -0.017 4.328 4.340 0.007 0.000 0.209 159 L C 2.409 179.269 176.870 -0.017 0.000 1.083 159 L CA 1.406 56.244 54.840 -0.002 0.000 0.752 159 L CB -0.748 41.294 42.059 -0.028 0.000 0.899 159 L HN 0.076 nan 8.230 nan 0.000 0.433 160 V N -0.139 119.744 119.914 -0.052 0.000 2.343 160 V HA -0.289 3.835 4.120 0.007 0.000 0.247 160 V C 2.706 178.685 176.094 -0.190 0.000 1.051 160 V CA 2.087 64.233 62.300 -0.257 0.000 1.036 160 V CB -0.631 30.927 31.823 -0.441 0.000 0.654 160 V HN 0.459 nan 8.190 nan 0.000 0.451 161 R N -0.445 120.005 120.500 -0.083 0.000 2.148 161 R HA -0.108 4.236 4.340 0.007 0.000 0.227 161 R C 2.288 178.598 176.300 0.016 0.000 1.103 161 R CA 0.984 57.067 56.100 -0.029 0.000 0.983 161 R CB -0.186 30.113 30.300 -0.000 0.000 0.874 161 R HN 0.501 nan 8.270 nan 0.000 0.451 162 E N 0.712 120.926 120.200 0.024 0.000 2.107 162 E HA -0.124 4.231 4.350 0.007 0.000 0.191 162 E C 2.017 178.662 176.600 0.076 0.000 0.982 162 E CA 0.971 57.403 56.400 0.053 0.000 0.809 162 E CB -0.034 29.694 29.700 0.047 0.000 0.756 162 E HN 0.369 nan 8.360 nan 0.000 0.459 163 I N 0.728 121.337 120.570 0.065 0.000 2.252 163 I HA -0.237 3.937 4.170 0.007 0.000 0.245 163 I C 2.364 178.591 176.117 0.184 0.000 1.102 163 I CA 0.959 62.332 61.300 0.122 0.000 1.385 163 I CB -0.154 37.948 38.000 0.171 0.000 1.064 163 I HN -0.041 nan 8.210 nan 0.000 0.414 164 R N 0.445 121.036 120.500 0.151 0.000 2.241 164 R HA -0.155 4.189 4.340 0.007 0.000 0.224 164 R C 1.928 178.305 176.300 0.129 0.000 1.101 164 R CA 0.873 57.067 56.100 0.157 0.000 0.995 164 R CB -0.207 30.159 30.300 0.109 0.000 0.870 164 R HN 0.525 nan 8.270 nan 0.000 0.463 165 Q N -0.957 118.920 119.800 0.129 0.000 2.451 165 Q HA -0.015 4.329 4.340 0.007 0.000 0.206 165 Q C 0.154 176.243 176.000 0.149 0.000 0.947 165 Q CA 0.289 56.163 55.803 0.119 0.000 0.937 165 Q CB 0.203 29.006 28.738 0.109 0.000 1.025 165 Q HN 0.342 nan 8.270 nan 0.000 0.511 166 H N 0.000 119.109 119.070 0.065 0.000 2.539 166 H HA 0.000 4.561 4.556 0.008 0.000 0.296 166 H CA 0.000 56.084 56.048 0.061 0.000 1.023 166 H CB 0.000 29.806 29.762 0.073 0.000 1.292 166 H HN 0.000 nan 8.280 nan 0.000 0.496