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 2hz9_1_A DATA FIRST_RESID 1 DATA SEQUENCE FNLPPGNYKK PVLLYCSNGG HFLRILPDGT VDGTRDRSDQ HIQLQLSAES DATA SEQUENCE VGEVYIKSTE TGQYLAMDTD GLLYGSQTPN EECLFLERLE ENHYVTYISK DATA SEQUENCE KHAEKNWFVG LKKNGSVKRG PRTHYGQKAI LFLPLPV 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.830 175.800 0.050 0.000 0.967 1 F CA 0.000 58.031 58.000 0.051 0.000 1.383 1 F CB 0.000 39.023 39.000 0.038 0.000 1.145 2 N N 3.217 121.933 118.700 0.028 0.000 2.430 2 N HA 0.469 5.209 4.740 -0.001 0.000 0.265 2 N C -0.571 174.871 175.510 -0.113 0.000 1.100 2 N CA 0.115 53.152 53.050 -0.021 0.000 0.961 2 N CB 1.623 40.126 38.487 0.028 0.000 1.075 2 N HN 0.304 nan 8.380 nan 0.000 0.478 3 L N 3.636 124.758 121.223 -0.168 0.000 2.334 3 L HA 0.585 4.925 4.340 -0.001 0.000 0.272 3 L C -1.835 174.979 176.870 -0.093 0.000 1.020 3 L CA -1.722 53.007 54.840 -0.185 0.000 0.812 3 L CB 1.635 43.529 42.059 -0.275 0.000 1.264 3 L HN 0.274 nan 8.230 nan 0.000 0.439 4 P HA 0.382 nan 4.420 nan 0.000 0.281 4 P C -2.666 174.595 177.300 -0.064 0.000 1.281 4 P CA -1.877 61.191 63.100 -0.054 0.000 0.811 4 P CB -0.343 31.329 31.700 -0.045 0.000 1.154 5 P HA 0.108 nan 4.420 nan 0.000 0.260 5 P C 0.183 177.399 177.300 -0.140 0.000 1.172 5 P CA 0.672 63.724 63.100 -0.080 0.000 0.760 5 P CB -0.209 31.453 31.700 -0.065 0.000 0.773 6 G N 2.378 111.081 108.800 -0.162 0.000 2.327 6 G HA2 0.442 4.402 3.960 -0.001 0.000 0.302 6 G HA3 0.442 4.402 3.960 -0.001 0.000 0.302 6 G C -0.472 174.204 174.900 -0.374 0.000 1.113 6 G CA -0.123 44.798 45.100 -0.298 0.000 0.921 6 G HN 0.537 nan 8.290 nan 0.000 0.425 7 N N 1.246 119.551 118.700 -0.658 0.000 3.127 7 N HA 0.158 4.898 4.740 -0.001 0.000 0.239 7 N C -1.190 174.020 175.510 -0.501 0.000 1.200 7 N CA -0.565 52.218 53.050 -0.445 0.000 0.924 7 N CB 0.670 39.037 38.487 -0.200 0.000 1.583 7 N HN 0.367 nan 8.380 nan 0.000 0.645 8 Y N 2.360 122.679 120.300 0.032 0.000 2.720 8 Y HA 0.381 4.930 4.550 -0.001 0.000 0.268 8 Y C 1.525 177.440 175.900 0.026 0.000 1.142 8 Y CA -0.601 57.519 58.100 0.034 0.000 1.193 8 Y CB 0.474 38.960 38.460 0.043 0.000 1.176 8 Y HN 0.322 nan 8.280 nan 0.000 0.542 9 K N 1.694 122.148 120.400 0.090 0.000 1.985 9 K HA -0.085 4.234 4.320 -0.001 0.000 0.210 9 K C 0.771 177.406 176.600 0.058 0.000 1.047 9 K CA 1.265 57.592 56.287 0.067 0.000 0.932 9 K CB -0.075 32.441 32.500 0.028 0.000 0.716 9 K HN 0.431 nan 8.250 nan 0.000 0.439 10 K N 1.190 121.615 120.400 0.042 0.000 2.306 10 K HA 0.400 4.719 4.320 -0.001 0.000 0.236 10 K C -2.730 173.891 176.600 0.035 0.000 1.013 10 K CA -1.992 54.313 56.287 0.030 0.000 0.857 10 K CB 1.371 33.879 32.500 0.013 0.000 1.214 10 K HN -0.207 nan 8.250 nan 0.000 0.449 11 P HA 0.015 nan 4.420 nan 0.000 0.272 11 P C -0.370 176.939 177.300 0.016 0.000 1.240 11 P CA -0.396 62.711 63.100 0.012 0.000 0.791 11 P CB 0.897 32.591 31.700 -0.011 0.000 0.978 12 V N -1.682 118.244 119.914 0.021 0.000 3.181 12 V HA 0.598 4.717 4.120 -0.001 0.000 0.308 12 V C -0.801 175.317 176.094 0.040 0.000 1.214 12 V CA -1.194 61.130 62.300 0.039 0.000 1.053 12 V CB 1.848 33.714 31.823 0.072 0.000 1.069 12 V HN 0.276 nan 8.190 nan 0.000 0.441 13 L N 2.102 123.375 121.223 0.083 0.000 2.307 13 L HA 0.555 4.895 4.340 -0.001 0.000 0.284 13 L C -0.640 176.412 176.870 0.304 0.000 1.023 13 L CA -0.571 54.353 54.840 0.141 0.000 0.810 13 L CB 1.717 43.819 42.059 0.073 0.000 1.231 13 L HN 0.516 nan 8.230 nan 0.000 0.423 14 L N 4.121 125.537 121.223 0.320 0.000 2.288 14 L HA 0.268 4.608 4.340 -0.001 0.000 0.283 14 L C -0.610 176.627 176.870 0.611 0.000 1.072 14 L CA -0.422 54.646 54.840 0.380 0.000 0.862 14 L CB 0.169 42.262 42.059 0.056 0.000 1.245 14 L HN 0.498 nan 8.230 nan 0.000 0.432 15 Y N 3.512 124.074 120.300 0.436 0.000 2.393 15 Y HA 0.163 4.713 4.550 -0.001 0.000 0.338 15 Y C 0.144 176.078 175.900 0.057 0.000 1.029 15 Y CA -0.238 57.951 58.100 0.148 0.000 1.239 15 Y CB 1.035 39.543 38.460 0.080 0.000 1.170 15 Y HN 0.574 nan 8.280 nan 0.000 0.515 16 C N 6.897 125.823 119.300 -0.623 0.000 2.285 16 C HA 0.269 4.728 4.460 -0.001 0.000 0.335 16 C C 1.547 176.031 174.990 -0.844 0.000 1.267 16 C CA 0.190 58.688 59.018 -0.867 0.000 1.762 16 C CB -0.956 26.294 27.740 -0.816 0.000 2.365 16 C HN 1.056 nan 8.230 nan 0.000 0.527 17 S N 3.545 118.933 115.700 -0.520 0.000 2.507 17 S HA -0.138 4.332 4.470 -0.001 0.000 0.235 17 S C 0.678 175.101 174.600 -0.295 0.000 0.988 17 S CA 0.865 58.903 58.200 -0.270 0.000 0.944 17 S CB -0.544 62.615 63.200 -0.068 0.000 0.762 17 S HN 0.862 nan 8.310 nan 0.000 0.526 18 N N 1.203 119.681 118.700 -0.371 0.000 3.034 18 N HA 0.449 5.188 4.740 -0.001 0.000 0.265 18 N C 0.814 176.199 175.510 -0.208 0.000 1.166 18 N CA 0.539 53.429 53.050 -0.266 0.000 1.081 18 N CB -0.165 38.155 38.487 -0.279 0.000 1.378 18 N HN 0.406 nan 8.380 nan 0.000 0.520 19 G N 0.870 109.561 108.800 -0.182 0.000 2.278 19 G HA2 -0.159 3.801 3.960 -0.001 0.000 0.210 19 G HA3 -0.159 3.801 3.960 -0.001 0.000 0.210 19 G C 0.752 175.479 174.900 -0.288 0.000 1.000 19 G CA -0.102 44.928 45.100 -0.117 0.000 0.635 19 G HN 1.295 nan 8.290 nan 0.000 0.495 20 G N -0.407 108.104 108.800 -0.481 0.000 2.176 20 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.252 20 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.252 20 G C 0.093 174.479 174.900 -0.857 0.000 1.024 20 G CA 1.196 45.818 45.100 -0.796 0.000 0.755 20 G HN 1.337 nan 8.290 nan 0.000 0.507 21 H N -1.259 117.451 119.070 -0.600 0.000 2.488 21 H HA 0.657 5.213 4.556 -0.000 0.000 0.347 21 H C 0.114 175.159 175.328 -0.472 0.000 1.174 21 H CA -0.142 55.662 56.048 -0.407 0.000 1.307 21 H CB 0.599 30.251 29.762 -0.183 0.000 1.517 21 H HN 0.134 nan 8.280 nan 0.000 0.554 22 F N 1.151 121.185 119.950 0.140 0.000 2.421 22 F HA 0.186 4.712 4.527 -0.001 0.000 0.337 22 F C -0.012 175.878 175.800 0.151 0.000 1.105 22 F CA -0.922 57.174 58.000 0.160 0.000 1.049 22 F CB 0.717 39.804 39.000 0.145 0.000 1.139 22 F HN 0.272 nan 8.300 nan 0.000 0.479 23 L N 4.082 125.503 121.223 0.331 0.000 2.453 23 L HA 0.310 4.649 4.340 -0.001 0.000 0.272 23 L C -0.106 176.845 176.870 0.134 0.000 1.182 23 L CA 0.275 55.223 54.840 0.180 0.000 0.858 23 L CB 0.253 42.344 42.059 0.053 0.000 1.120 23 L HN 0.717 nan 8.230 nan 0.000 0.474 24 R N 5.092 125.646 120.500 0.091 0.000 2.575 24 R HA 0.601 4.941 4.340 -0.001 0.000 0.293 24 R C -1.590 174.731 176.300 0.035 0.000 0.983 24 R CA -0.603 55.548 56.100 0.085 0.000 0.887 24 R CB 1.080 31.449 30.300 0.115 0.000 1.184 24 R HN 0.728 nan 8.270 nan 0.000 0.445 25 I N 6.361 126.946 120.570 0.025 0.000 2.390 25 I HA 0.249 4.419 4.170 -0.001 0.000 0.283 25 I C -0.123 175.949 176.117 -0.074 0.000 1.016 25 I CA -0.663 60.626 61.300 -0.019 0.000 1.151 25 I CB 1.418 39.398 38.000 -0.033 0.000 1.293 25 I HN 0.445 nan 8.210 nan 0.000 0.458 26 L N 7.654 128.806 121.223 -0.118 0.000 2.436 26 L HA 0.228 4.568 4.340 -0.001 0.000 0.265 26 L C -1.227 175.485 176.870 -0.262 0.000 1.168 26 L CA -1.384 53.289 54.840 -0.277 0.000 0.815 26 L CB 0.512 42.474 42.059 -0.160 0.000 1.109 26 L HN 0.298 nan 8.230 nan 0.000 0.462 27 P HA -0.212 nan 4.420 nan 0.000 0.217 27 P C 0.628 177.877 177.300 -0.085 0.000 1.151 27 P CA 1.313 64.301 63.100 -0.187 0.000 0.849 27 P CB 0.000 31.604 31.700 -0.161 0.000 0.787 28 D N -2.068 118.287 120.400 -0.075 0.000 2.363 28 D HA 0.053 4.692 4.640 -0.001 0.000 0.226 28 D C 1.386 177.687 176.300 0.001 0.000 1.020 28 D CA 0.723 54.707 54.000 -0.028 0.000 0.892 28 D CB -0.958 39.828 40.800 -0.023 0.000 0.900 28 D HN 0.263 nan 8.370 nan 0.000 0.531 29 G N -0.763 108.037 108.800 -0.001 0.000 2.175 29 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.244 29 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.244 29 G C 0.433 175.370 174.900 0.061 0.000 0.982 29 G CA 0.238 45.370 45.100 0.053 0.000 0.641 29 G HN 0.468 nan 8.290 nan 0.000 0.527 30 T N 0.865 115.431 114.554 0.019 0.000 2.919 30 T HA 0.486 4.835 4.350 -0.001 0.000 0.302 30 T C 0.295 175.003 174.700 0.013 0.000 1.031 30 T CA 0.313 62.426 62.100 0.021 0.000 1.127 30 T CB 2.123 70.990 68.868 -0.001 0.000 0.952 30 T HN 0.524 nan 8.240 nan 0.000 0.540 31 V N 4.668 124.597 119.914 0.024 0.000 2.540 31 V HA 0.626 4.746 4.120 -0.001 0.000 0.302 31 V C -0.366 175.731 176.094 0.006 0.000 1.035 31 V CA -0.729 61.578 62.300 0.011 0.000 0.873 31 V CB 1.895 33.725 31.823 0.012 0.000 0.992 31 V HN 1.108 nan 8.190 nan 0.000 0.428 32 D N 2.852 123.256 120.400 0.006 0.000 3.145 32 D HA 0.596 5.236 4.640 -0.001 0.000 0.345 32 D C -0.301 176.005 176.300 0.009 0.000 1.391 32 D CA -0.152 53.843 54.000 -0.009 0.000 0.930 32 D CB 1.447 42.237 40.800 -0.017 0.000 1.451 32 D HN 0.763 nan 8.370 nan 0.000 0.555 33 G N -1.666 107.119 108.800 -0.025 0.000 2.563 33 G HA2 0.562 4.521 3.960 -0.001 0.000 0.302 33 G HA3 0.562 4.521 3.960 -0.001 0.000 0.302 33 G C -1.403 173.586 174.900 0.147 0.000 1.301 33 G CA -0.466 44.659 45.100 0.043 0.000 0.965 33 G HN 0.543 nan 8.290 nan 0.000 0.480 34 T N -0.685 114.050 114.554 0.302 0.000 2.900 34 T HA 0.430 4.779 4.350 -0.001 0.000 0.303 34 T C 0.694 175.593 174.700 0.331 0.000 1.142 34 T CA -0.648 61.655 62.100 0.340 0.000 1.007 34 T CB 1.707 70.712 68.868 0.229 0.000 1.156 34 T HN 0.399 nan 8.240 nan 0.000 0.490 35 R N 1.063 121.672 120.500 0.181 0.000 2.297 35 R HA 0.122 4.461 4.340 -0.001 0.000 0.197 35 R C -0.130 176.338 176.300 0.280 0.000 0.943 35 R CA -0.079 56.070 56.100 0.083 0.000 1.038 35 R CB 0.139 30.369 30.300 -0.117 0.000 0.957 35 R HN 0.500 nan 8.270 nan 0.000 0.484 36 D N 1.262 121.808 120.400 0.244 0.000 2.367 36 D HA -0.042 4.597 4.640 -0.001 0.000 0.255 36 D C 1.116 177.491 176.300 0.125 0.000 1.300 36 D CA -0.027 54.073 54.000 0.167 0.000 0.959 36 D CB 0.782 41.644 40.800 0.104 0.000 1.064 36 D HN -0.096 nan 8.370 nan 0.000 0.509 37 R N 2.212 122.770 120.500 0.096 0.000 2.249 37 R HA -0.132 4.208 4.340 -0.001 0.000 0.230 37 R C 1.320 177.507 176.300 -0.188 0.000 1.121 37 R CA 1.861 57.854 56.100 -0.178 0.000 0.997 37 R CB -0.308 29.964 30.300 -0.046 0.000 0.867 37 R HN 0.301 nan 8.270 nan 0.000 0.465 38 S N -1.116 114.536 115.700 -0.079 0.000 2.556 38 S HA 0.049 4.519 4.470 -0.001 0.000 0.216 38 S C 0.229 174.781 174.600 -0.080 0.000 0.970 38 S CA -0.418 57.735 58.200 -0.079 0.000 0.912 38 S CB -0.204 62.970 63.200 -0.043 0.000 0.790 38 S HN 0.323 nan 8.310 nan 0.000 0.504 39 D N 1.770 122.129 120.400 -0.067 0.000 2.458 39 D HA 0.018 4.658 4.640 -0.001 0.000 0.243 39 D C 0.595 176.819 176.300 -0.127 0.000 1.146 39 D CA 0.128 54.096 54.000 -0.053 0.000 0.877 39 D CB 0.870 41.684 40.800 0.024 0.000 1.176 39 D HN 0.162 nan 8.370 nan 0.000 0.461 40 Q N 2.263 121.926 119.800 -0.228 0.000 2.436 40 Q HA -0.103 4.236 4.340 -0.001 0.000 0.209 40 Q C 0.649 176.411 176.000 -0.396 0.000 0.965 40 Q CA 0.938 56.538 55.803 -0.338 0.000 0.910 40 Q CB -0.098 28.384 28.738 -0.426 0.000 0.980 40 Q HN 0.627 nan 8.270 nan 0.000 0.491 41 H N -0.563 118.493 119.070 -0.022 0.000 2.520 41 H HA 0.175 4.730 4.556 -0.001 0.000 0.284 41 H C 1.516 176.833 175.328 -0.017 0.000 1.037 41 H CA -0.079 55.958 56.048 -0.019 0.000 1.168 41 H CB 0.182 29.941 29.762 -0.006 0.000 1.497 41 H HN 0.210 nan 8.280 nan 0.000 0.547 42 I N -2.599 117.990 120.570 0.031 0.000 4.018 42 I HA 0.164 4.334 4.170 -0.001 0.000 0.337 42 I C -0.031 176.071 176.117 -0.024 0.000 1.327 42 I CA -0.185 61.130 61.300 0.025 0.000 1.100 42 I CB 0.324 38.330 38.000 0.011 0.000 1.025 42 I HN -0.027 nan 8.210 nan 0.000 0.396 43 Q N 3.165 122.936 119.800 -0.049 0.000 2.307 43 Q HA 0.535 4.874 4.340 -0.001 0.000 0.259 43 Q C -0.941 175.035 176.000 -0.040 0.000 0.998 43 Q CA 0.079 55.849 55.803 -0.056 0.000 0.923 43 Q CB 1.920 30.616 28.738 -0.070 0.000 1.196 43 Q HN 0.467 nan 8.270 nan 0.000 0.416 44 L N 1.988 123.190 121.223 -0.035 0.000 2.341 44 L HA 0.483 4.823 4.340 -0.001 0.000 0.267 44 L C -0.470 176.381 176.870 -0.033 0.000 1.009 44 L CA -1.050 53.760 54.840 -0.049 0.000 0.819 44 L CB 1.907 43.924 42.059 -0.071 0.000 1.323 44 L HN 0.434 nan 8.230 nan 0.000 0.425 45 Q N 2.038 121.811 119.800 -0.045 0.000 2.325 45 Q HA 0.572 4.911 4.340 -0.001 0.000 0.270 45 Q C -1.639 174.366 176.000 0.008 0.000 1.020 45 Q CA -0.373 55.425 55.803 -0.008 0.000 0.785 45 Q CB 1.767 30.490 28.738 -0.025 0.000 1.259 45 Q HN 0.421 nan 8.270 nan 0.000 0.452 46 L N 2.357 123.629 121.223 0.081 0.000 2.360 46 L HA 0.753 5.093 4.340 -0.001 0.000 0.271 46 L C -0.355 176.517 176.870 0.003 0.000 1.057 46 L CA 0.135 55.026 54.840 0.084 0.000 0.803 46 L CB 1.866 44.067 42.059 0.237 0.000 1.207 46 L HN 0.867 nan 8.230 nan 0.000 0.445 47 S N 0.888 116.490 115.700 -0.163 0.000 2.540 47 S HA 0.891 5.361 4.470 -0.001 0.000 0.275 47 S C -0.897 173.416 174.600 -0.478 0.000 1.123 47 S CA -0.761 57.273 58.200 -0.276 0.000 0.907 47 S CB 1.712 64.919 63.200 0.011 0.000 1.081 47 S HN 0.777 nan 8.310 nan 0.000 0.476 48 A N 1.954 124.412 122.820 -0.603 0.000 2.252 48 A HA 0.619 4.938 4.320 -0.001 0.000 0.309 48 A C 0.930 178.391 177.584 -0.205 0.000 1.285 48 A CA -0.546 51.228 52.037 -0.438 0.000 0.900 48 A CB 0.278 19.061 19.000 -0.361 0.000 1.157 48 A HN 0.857 nan 8.150 nan 0.000 0.536 49 E N 1.362 121.423 120.200 -0.232 0.000 2.051 49 E HA 0.034 4.383 4.350 -0.001 0.000 0.189 49 E C 0.299 176.841 176.600 -0.097 0.000 0.979 49 E CA 1.163 57.450 56.400 -0.189 0.000 0.803 49 E CB 0.189 29.681 29.700 -0.346 0.000 0.761 49 E HN 0.604 nan 8.360 nan 0.000 0.451 50 S N -0.916 114.736 115.700 -0.080 0.000 2.667 50 S HA 0.381 4.851 4.470 -0.001 0.000 0.292 50 S C -0.611 174.012 174.600 0.038 0.000 1.126 50 S CA -0.772 57.422 58.200 -0.010 0.000 0.881 50 S CB 2.408 65.606 63.200 -0.005 0.000 1.132 50 S HN -0.104 nan 8.310 nan 0.000 0.492 51 V N 2.172 122.148 119.914 0.104 0.000 2.540 51 V HA 0.365 4.485 4.120 -0.001 0.000 0.297 51 V C 1.462 177.671 176.094 0.191 0.000 1.024 51 V CA 1.658 64.057 62.300 0.164 0.000 1.105 51 V CB -0.099 31.869 31.823 0.242 0.000 0.938 51 V HN 1.339 nan 8.190 nan 0.000 0.482 52 G N 4.042 112.901 108.800 0.098 0.000 2.179 52 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.260 52 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.260 52 G C 0.025 174.971 174.900 0.077 0.000 0.977 52 G CA 0.260 45.382 45.100 0.037 0.000 0.641 52 G HN 0.687 nan 8.290 nan 0.000 0.533 53 E N -0.107 120.119 120.200 0.044 0.000 2.187 53 E HA 0.584 4.934 4.350 -0.001 0.000 0.268 53 E C 0.057 176.602 176.600 -0.091 0.000 0.896 53 E CA -0.445 55.948 56.400 -0.011 0.000 0.766 53 E CB 2.677 32.335 29.700 -0.069 0.000 1.142 53 E HN 0.765 nan 8.360 nan 0.000 0.408 54 V N -0.066 119.821 119.914 -0.044 0.000 3.040 54 V HA 0.562 4.681 4.120 -0.001 0.000 0.312 54 V C -1.329 174.752 176.094 -0.022 0.000 1.115 54 V CA -0.898 61.345 62.300 -0.094 0.000 0.998 54 V CB 1.208 33.043 31.823 0.020 0.000 1.042 54 V HN 0.495 nan 8.190 nan 0.000 0.433 55 Y N 1.426 121.764 120.300 0.064 0.000 2.457 55 Y HA 0.774 5.324 4.550 -0.001 0.000 0.333 55 Y C 0.107 176.047 175.900 0.066 0.000 1.119 55 Y CA -1.478 56.716 58.100 0.158 0.000 1.143 55 Y CB 1.867 40.464 38.460 0.228 0.000 1.230 55 Y HN 0.585 nan 8.280 nan 0.000 0.469 56 I N 4.020 124.728 120.570 0.231 0.000 2.448 56 I HA 0.335 4.505 4.170 -0.001 0.000 0.281 56 I C -1.048 175.026 176.117 -0.071 0.000 1.027 56 I CA -0.647 60.637 61.300 -0.025 0.000 1.111 56 I CB 0.852 38.709 38.000 -0.239 0.000 1.236 56 I HN 0.484 nan 8.210 nan 0.000 0.452 57 K N 3.582 123.894 120.400 -0.146 0.000 2.318 57 K HA 0.571 4.890 4.320 -0.001 0.000 0.249 57 K C -0.444 176.043 176.600 -0.189 0.000 0.942 57 K CA -0.811 55.310 56.287 -0.275 0.000 0.808 57 K CB 2.237 34.401 32.500 -0.561 0.000 1.189 57 K HN 0.358 nan 8.250 nan 0.000 0.428 58 S N 0.802 116.398 115.700 -0.173 0.000 2.510 58 S HA -0.003 4.466 4.470 -0.001 0.000 0.279 58 S C 1.099 175.643 174.600 -0.092 0.000 1.284 58 S CA -0.167 57.978 58.200 -0.092 0.000 1.059 58 S CB 0.359 63.532 63.200 -0.045 0.000 0.901 58 S HN 0.703 nan 8.310 nan 0.000 0.491 59 T N 2.066 116.582 114.554 -0.064 0.000 2.985 59 T HA -0.023 4.326 4.350 -0.001 0.000 0.266 59 T C 1.445 176.121 174.700 -0.040 0.000 1.076 59 T CA 1.061 63.126 62.100 -0.059 0.000 1.135 59 T CB -0.335 68.504 68.868 -0.049 0.000 0.890 59 T HN 0.651 nan 8.240 nan 0.000 0.480 60 E N 2.003 122.193 120.200 -0.016 0.000 2.112 60 E HA -0.066 4.284 4.350 -0.001 0.000 0.190 60 E C 2.206 178.828 176.600 0.037 0.000 0.979 60 E CA 1.720 58.126 56.400 0.009 0.000 0.814 60 E CB -0.332 29.378 29.700 0.017 0.000 0.762 60 E HN 0.746 nan 8.360 nan 0.000 0.460 61 T N -4.804 109.773 114.554 0.038 0.000 2.985 61 T HA 0.349 4.699 4.350 -0.001 0.000 0.254 61 T C 1.513 176.198 174.700 -0.026 0.000 1.021 61 T CA 0.494 62.606 62.100 0.019 0.000 0.957 61 T CB 0.573 69.454 68.868 0.022 0.000 1.047 61 T HN 0.289 nan 8.240 nan 0.000 0.511 62 G N 1.329 110.085 108.800 -0.073 0.000 2.179 62 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.260 62 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.260 62 G C -0.066 174.714 174.900 -0.199 0.000 0.977 62 G CA 0.184 45.202 45.100 -0.136 0.000 0.641 62 G HN 0.697 nan 8.290 nan 0.000 0.533 63 Q N -0.593 119.132 119.800 -0.126 0.000 2.373 63 Q HA 0.501 4.841 4.340 -0.001 0.000 0.255 63 Q C -0.508 175.386 176.000 -0.176 0.000 0.980 63 Q CA -0.121 55.641 55.803 -0.068 0.000 0.882 63 Q CB 0.538 29.264 28.738 -0.019 0.000 1.249 63 Q HN 0.421 nan 8.270 nan 0.000 0.438 64 Y N 0.912 121.154 120.300 -0.097 0.000 2.342 64 Y HA 0.246 4.795 4.550 -0.001 0.000 0.334 64 Y C -0.033 175.797 175.900 -0.117 0.000 1.067 64 Y CA -0.864 57.172 58.100 -0.105 0.000 1.128 64 Y CB 0.764 39.136 38.460 -0.147 0.000 1.200 64 Y HN 0.501 nan 8.280 nan 0.000 0.464 65 L N 3.244 124.502 121.223 0.059 0.000 2.456 65 L HA 0.570 4.910 4.340 -0.001 0.000 0.272 65 L C -0.213 176.725 176.870 0.113 0.000 1.189 65 L CA 0.304 55.137 54.840 -0.012 0.000 0.846 65 L CB -0.052 41.933 42.059 -0.124 0.000 1.111 65 L HN 0.751 nan 8.230 nan 0.000 0.475 66 A N 6.095 128.860 122.820 -0.092 0.000 2.594 66 A HA 0.675 4.995 4.320 -0.001 0.000 0.295 66 A C -1.218 176.389 177.584 0.037 0.000 1.071 66 A CA -0.661 51.315 52.037 -0.101 0.000 0.685 66 A CB 1.320 19.939 19.000 -0.634 0.000 1.285 66 A HN 0.764 nan 8.150 nan 0.000 0.405 67 M N 2.426 122.188 119.600 0.270 0.000 2.243 67 M HA 0.453 4.932 4.480 -0.001 0.000 0.324 67 M C -0.866 175.705 176.300 0.452 0.000 1.031 67 M CA -0.578 54.952 55.300 0.383 0.000 0.949 67 M CB 1.160 34.023 32.600 0.440 0.000 1.615 67 M HN 0.948 nan 8.290 nan 0.000 0.430 68 D N 1.972 122.647 120.400 0.459 0.000 2.433 68 D HA 0.087 4.726 4.640 -0.001 0.000 0.255 68 D C 0.738 177.220 176.300 0.304 0.000 1.226 68 D CA -0.321 53.893 54.000 0.356 0.000 1.015 68 D CB 0.371 41.263 40.800 0.153 0.000 1.091 68 D HN 0.595 nan 8.370 nan 0.000 0.527 69 T N -1.679 113.026 114.554 0.251 0.000 2.946 69 T HA -0.128 4.222 4.350 -0.001 0.000 0.271 69 T C 0.443 175.281 174.700 0.231 0.000 1.104 69 T CA 1.186 63.443 62.100 0.261 0.000 1.114 69 T CB -0.415 68.565 68.868 0.187 0.000 0.867 69 T HN 0.333 nan 8.240 nan 0.000 0.513 70 D N -0.501 119.978 120.400 0.132 0.000 2.402 70 D HA 0.293 4.932 4.640 -0.001 0.000 0.216 70 D C 1.363 177.552 176.300 -0.185 0.000 1.128 70 D CA 0.639 54.654 54.000 0.025 0.000 0.833 70 D CB 0.366 41.163 40.800 -0.005 0.000 0.971 70 D HN 0.511 nan 8.370 nan 0.000 0.503 71 G N 1.034 109.747 108.800 -0.145 0.000 2.141 71 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.242 71 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.242 71 G C 0.219 175.047 174.900 -0.121 0.000 0.982 71 G CA -0.222 44.649 45.100 -0.381 0.000 0.662 71 G HN 0.306 nan 8.290 nan 0.000 0.527 72 L N 0.698 121.928 121.223 0.012 0.000 2.312 72 L HA 0.578 4.917 4.340 -0.001 0.000 0.281 72 L C 1.022 178.009 176.870 0.195 0.000 1.070 72 L CA -0.934 53.944 54.840 0.064 0.000 0.805 72 L CB 1.278 43.366 42.059 0.049 0.000 1.174 72 L HN 0.018 nan 8.230 nan 0.000 0.434 73 L N 3.700 125.018 121.223 0.159 0.000 2.371 73 L HA 0.353 4.693 4.340 -0.001 0.000 0.272 73 L C -0.596 176.418 176.870 0.241 0.000 1.124 73 L CA -0.300 54.648 54.840 0.180 0.000 0.816 73 L CB 0.627 42.735 42.059 0.082 0.000 1.129 73 L HN 0.502 nan 8.230 nan 0.000 0.448 74 Y N 0.365 120.713 120.300 0.080 0.000 2.638 74 Y HA 0.754 5.304 4.550 -0.001 0.000 0.335 74 Y C -0.261 175.680 175.900 0.069 0.000 1.155 74 Y CA -1.527 56.608 58.100 0.057 0.000 1.046 74 Y CB 1.166 39.657 38.460 0.052 0.000 1.303 74 Y HN 0.457 nan 8.280 nan 0.000 0.460 75 G N 0.956 109.799 108.800 0.072 0.000 2.322 75 G HA2 0.450 4.409 3.960 -0.001 0.000 0.309 75 G HA3 0.450 4.409 3.960 -0.001 0.000 0.309 75 G C -1.150 173.805 174.900 0.093 0.000 1.121 75 G CA -0.581 44.513 45.100 -0.011 0.000 0.886 75 G HN 0.694 nan 8.290 nan 0.000 0.447 76 S N 1.162 116.865 115.700 0.004 0.000 2.475 76 S HA 0.247 4.716 4.470 -0.001 0.000 0.298 76 S C 1.106 175.806 174.600 0.166 0.000 1.119 76 S CA -0.703 57.587 58.200 0.150 0.000 1.085 76 S CB 1.419 64.651 63.200 0.054 0.000 1.028 76 S HN 0.551 nan 8.310 nan 0.000 0.489 77 Q N 1.836 121.722 119.800 0.143 0.000 2.230 77 Q HA 0.026 4.365 4.340 -0.001 0.000 0.202 77 Q C 0.802 176.877 176.000 0.125 0.000 0.963 77 Q CA 0.922 56.798 55.803 0.121 0.000 0.866 77 Q CB -0.239 28.546 28.738 0.077 0.000 0.931 77 Q HN 0.871 nan 8.270 nan 0.000 0.452 78 T N -1.253 113.318 114.554 0.029 0.000 2.907 78 T HA 0.524 4.874 4.350 -0.001 0.000 0.292 78 T C -2.834 171.597 174.700 -0.448 0.000 1.043 78 T CA -2.194 59.825 62.100 -0.135 0.000 1.003 78 T CB 2.663 71.478 68.868 -0.088 0.000 1.084 78 T HN -0.170 nan 8.240 nan 0.000 0.483 79 P HA 0.324 nan 4.420 nan 0.000 0.281 79 P C -1.198 175.879 177.300 -0.372 0.000 1.252 79 P CA -0.276 62.229 63.100 -0.992 0.000 0.778 79 P CB 0.637 31.536 31.700 -1.335 0.000 0.895 80 N N 0.415 118.995 118.700 -0.201 0.000 3.157 80 N HA 0.111 4.851 4.740 -0.001 0.000 0.291 80 N C 0.924 176.423 175.510 -0.018 0.000 1.515 80 N CA -0.877 52.133 53.050 -0.068 0.000 0.807 80 N CB 0.252 38.725 38.487 -0.025 0.000 1.672 80 N HN 0.349 nan 8.380 nan 0.000 0.592 81 E N -0.353 119.831 120.200 -0.026 0.000 2.209 81 E HA -0.232 4.117 4.350 -0.001 0.000 0.196 81 E C 0.186 176.733 176.600 -0.088 0.000 0.993 81 E CA 1.339 57.704 56.400 -0.058 0.000 0.819 81 E CB -0.321 29.334 29.700 -0.075 0.000 0.745 81 E HN 0.730 nan 8.360 nan 0.000 0.477 82 E N -0.247 119.933 120.200 -0.033 0.000 2.482 82 E HA -0.018 4.331 4.350 -0.001 0.000 0.196 82 E C 1.307 177.836 176.600 -0.118 0.000 1.047 82 E CA 0.486 56.874 56.400 -0.021 0.000 0.869 82 E CB 0.090 29.887 29.700 0.162 0.000 0.836 82 E HN 0.356 nan 8.360 nan 0.000 0.520 83 C N 0.645 119.901 119.300 -0.073 0.000 2.791 83 C HA 0.253 4.713 4.460 -0.001 0.000 0.270 83 C C 0.909 175.919 174.990 0.032 0.000 1.257 83 C CA -0.501 58.546 59.018 0.049 0.000 1.699 83 C CB -0.623 27.202 27.740 0.142 0.000 1.904 83 C HN 0.245 nan 8.230 nan 0.000 0.603 84 L N 1.080 122.155 121.223 -0.248 0.000 2.292 84 L HA 0.492 4.831 4.340 -0.001 0.000 0.284 84 L C -0.745 175.770 176.870 -0.591 0.000 1.065 84 L CA 0.084 54.744 54.840 -0.300 0.000 0.806 84 L CB 0.764 42.662 42.059 -0.268 0.000 1.175 84 L HN 0.133 nan 8.230 nan 0.000 0.431 85 F N 2.718 122.672 119.950 0.006 0.000 2.551 85 F HA 0.470 4.997 4.527 -0.001 0.000 0.316 85 F C -0.181 175.660 175.800 0.069 0.000 1.089 85 F CA -0.715 57.324 58.000 0.065 0.000 0.915 85 F CB 1.679 40.763 39.000 0.139 0.000 1.186 85 F HN 0.140 nan 8.300 nan 0.000 0.456 86 L N 2.332 123.685 121.223 0.217 0.000 2.278 86 L HA 0.328 4.667 4.340 -0.001 0.000 0.287 86 L C 0.079 177.055 176.870 0.177 0.000 1.072 86 L CA -0.268 54.663 54.840 0.151 0.000 0.819 86 L CB 0.808 42.926 42.059 0.099 0.000 1.176 86 L HN 0.643 nan 8.230 nan 0.000 0.435 87 E N 5.194 125.481 120.200 0.143 0.000 2.130 87 E HA 0.294 4.644 4.350 -0.001 0.000 0.284 87 E C -0.882 175.695 176.600 -0.038 0.000 1.018 87 E CA -0.717 55.713 56.400 0.050 0.000 0.817 87 E CB 0.663 30.471 29.700 0.180 0.000 1.078 87 E HN 0.434 nan 8.360 nan 0.000 0.396 88 R N 3.413 123.866 120.500 -0.080 0.000 2.744 88 R HA 0.361 4.700 4.340 -0.001 0.000 0.279 88 R C -0.677 175.614 176.300 -0.014 0.000 0.977 88 R CA -1.143 54.944 56.100 -0.022 0.000 0.906 88 R CB 1.236 31.591 30.300 0.091 0.000 1.197 88 R HN 0.547 nan 8.270 nan 0.000 0.463 89 L N 1.419 122.644 121.223 0.003 0.000 2.452 89 L HA 0.260 4.600 4.340 -0.001 0.000 0.267 89 L C -0.144 176.787 176.870 0.102 0.000 1.188 89 L CA 0.468 55.326 54.840 0.031 0.000 0.821 89 L CB 0.502 42.572 42.059 0.017 0.000 1.102 89 L HN 0.615 nan 8.230 nan 0.000 0.470 90 E N 2.195 122.480 120.200 0.143 0.000 2.331 90 E HA 0.312 4.662 4.350 -0.001 0.000 0.275 90 E C -0.780 175.961 176.600 0.234 0.000 0.895 90 E CA -0.292 56.225 56.400 0.195 0.000 0.753 90 E CB 1.152 30.982 29.700 0.217 0.000 1.216 90 E HN 0.594 nan 8.360 nan 0.000 0.434 91 E N 2.682 122.998 120.200 0.193 0.000 2.539 91 E HA -0.334 4.016 4.350 -0.001 0.000 0.253 91 E C -0.624 176.070 176.600 0.155 0.000 1.145 91 E CA 0.792 57.309 56.400 0.196 0.000 0.738 91 E CB -1.611 28.278 29.700 0.314 0.000 1.308 91 E HN 0.795 nan 8.360 nan 0.000 0.409 92 N N -2.120 116.647 118.700 0.113 0.000 2.708 92 N HA -0.283 4.457 4.740 -0.001 0.000 0.251 92 N C 0.350 175.920 175.510 0.100 0.000 1.123 92 N CA 1.729 54.825 53.050 0.078 0.000 0.739 92 N CB -0.844 37.672 38.487 0.048 0.000 1.113 92 N HN 0.663 nan 8.380 nan 0.000 0.561 93 H N -2.760 116.275 119.070 -0.059 0.000 2.040 93 H HA 0.225 4.781 4.556 -0.001 0.000 0.152 93 H C -0.328 174.880 175.328 -0.199 0.000 0.955 93 H CA 0.175 56.102 56.048 -0.202 0.000 0.849 93 H CB 0.144 29.655 29.762 -0.418 0.000 0.800 93 H HN 0.137 nan 8.280 nan 0.000 0.375 94 Y N 0.732 120.980 120.300 -0.086 0.000 2.295 94 Y HA 0.462 5.012 4.550 -0.001 0.000 0.331 94 Y C 0.251 176.111 175.900 -0.067 0.000 1.311 94 Y CA -0.213 57.807 58.100 -0.132 0.000 1.430 94 Y CB 0.859 39.303 38.460 -0.026 0.000 1.339 94 Y HN -0.122 nan 8.280 nan 0.000 0.552 95 V N 0.747 120.752 119.914 0.152 0.000 2.540 95 V HA 0.489 4.608 4.120 -0.001 0.000 0.302 95 V C -0.345 175.705 176.094 -0.074 0.000 1.035 95 V CA -0.927 61.355 62.300 -0.030 0.000 0.873 95 V CB 1.659 33.418 31.823 -0.108 0.000 0.992 95 V HN 0.880 nan 8.190 nan 0.000 0.428 96 T N 0.941 115.389 114.554 -0.177 0.000 2.912 96 T HA 0.757 5.107 4.350 -0.001 0.000 0.288 96 T C -1.186 173.317 174.700 -0.329 0.000 1.030 96 T CA -0.632 61.444 62.100 -0.041 0.000 1.020 96 T CB 1.478 70.483 68.868 0.228 0.000 1.056 96 T HN 0.371 nan 8.240 nan 0.000 0.480 97 Y N 1.055 121.508 120.300 0.256 0.000 2.338 97 Y HA 0.561 5.111 4.550 -0.001 0.000 0.328 97 Y C -0.059 176.012 175.900 0.283 0.000 0.965 97 Y CA -1.191 57.014 58.100 0.175 0.000 1.208 97 Y CB 1.048 39.441 38.460 -0.113 0.000 1.132 97 Y HN 0.557 nan 8.280 nan 0.000 0.469 98 I N 2.247 122.998 120.570 0.302 0.000 2.353 98 I HA 0.191 4.360 4.170 -0.001 0.000 0.293 98 I C 0.475 176.719 176.117 0.212 0.000 0.992 98 I CA -0.637 60.695 61.300 0.052 0.000 1.268 98 I CB 1.511 39.386 38.000 -0.207 0.000 1.387 98 I HN 0.543 nan 8.210 nan 0.000 0.478 99 S N 5.731 121.548 115.700 0.195 0.000 2.546 99 S HA -0.035 4.435 4.470 -0.001 0.000 0.290 99 S C 1.231 175.748 174.600 -0.138 0.000 1.262 99 S CA -0.061 58.139 58.200 -0.000 0.000 1.083 99 S CB 0.314 63.641 63.200 0.211 0.000 0.859 99 S HN 0.762 nan 8.310 nan 0.000 0.495 100 K N 4.194 124.437 120.400 -0.262 0.000 2.057 100 K HA -0.127 4.193 4.320 -0.001 0.000 0.206 100 K C 2.032 178.489 176.600 -0.239 0.000 1.050 100 K CA 1.489 57.655 56.287 -0.201 0.000 0.935 100 K CB -0.250 32.131 32.500 -0.199 0.000 0.715 100 K HN 0.582 nan 8.250 nan 0.000 0.439 101 K N 0.414 120.630 120.400 -0.307 0.000 2.103 101 K HA -0.159 4.161 4.320 -0.001 0.000 0.207 101 K C 0.750 176.949 176.600 -0.667 0.000 1.048 101 K CA 1.635 57.651 56.287 -0.451 0.000 0.930 101 K CB -0.055 32.153 32.500 -0.486 0.000 0.716 101 K HN 0.360 nan 8.250 nan 0.000 0.444 102 H N -0.949 117.942 119.070 -0.297 0.000 2.472 102 H HA 0.363 4.919 4.556 -0.001 0.000 0.287 102 H C 0.828 175.904 175.328 -0.419 0.000 1.112 102 H CA 0.418 56.160 56.048 -0.511 0.000 1.021 102 H CB 0.605 29.842 29.762 -0.875 0.000 1.635 102 H HN 0.284 nan 8.280 nan 0.000 0.559 103 A N 0.797 123.485 122.820 -0.220 0.000 1.972 103 A HA -0.186 4.133 4.320 -0.001 0.000 0.219 103 A C 2.231 179.729 177.584 -0.143 0.000 1.169 103 A CA 1.541 53.479 52.037 -0.166 0.000 0.635 103 A CB -0.143 18.786 19.000 -0.118 0.000 0.810 103 A HN 0.440 nan 8.150 nan 0.000 0.446 104 E N -0.027 120.082 120.200 -0.152 0.000 2.268 104 E HA -0.135 4.214 4.350 -0.001 0.000 0.195 104 E C 1.387 177.936 176.600 -0.084 0.000 0.995 104 E CA 1.110 57.452 56.400 -0.097 0.000 0.836 104 E CB -0.042 29.599 29.700 -0.098 0.000 0.763 104 E HN 0.604 nan 8.360 nan 0.000 0.491 105 K N 0.188 120.481 120.400 -0.179 0.000 2.374 105 K HA 0.079 4.399 4.320 -0.001 0.000 0.196 105 K C -0.197 176.439 176.600 0.060 0.000 1.023 105 K CA 0.125 56.340 56.287 -0.120 0.000 1.103 105 K CB 0.334 32.586 32.500 -0.413 0.000 0.848 105 K HN 0.034 nan 8.250 nan 0.000 0.528 106 N N 0.688 119.373 118.700 -0.024 0.000 2.714 106 N HA -0.161 4.579 4.740 -0.001 0.000 0.253 106 N C -1.655 173.914 175.510 0.098 0.000 1.024 106 N CA 0.775 53.784 53.050 -0.068 0.000 0.726 106 N CB -1.180 37.395 38.487 0.147 0.000 0.908 106 N HN 0.234 nan 8.380 nan 0.000 0.542 107 W N 0.738 121.921 121.300 -0.195 0.000 2.335 107 W HA 0.537 5.197 4.660 -0.001 0.000 0.307 107 W C 0.395 176.845 176.519 -0.115 0.000 1.117 107 W CA -0.536 56.785 57.345 -0.040 0.000 1.228 107 W CB -0.101 29.373 29.460 0.023 0.000 1.240 107 W HN 0.004 nan 8.180 nan 0.000 0.468 108 F N 1.121 121.223 119.950 0.253 0.000 2.541 108 F HA 0.537 5.064 4.527 -0.001 0.000 0.331 108 F C 0.290 176.205 175.800 0.191 0.000 1.057 108 F CA -1.474 56.645 58.000 0.200 0.000 0.975 108 F CB 0.630 39.681 39.000 0.084 0.000 1.246 108 F HN -0.278 nan 8.300 nan 0.000 0.484 109 V N 1.399 121.561 119.914 0.413 0.000 2.555 109 V HA 0.645 4.764 4.120 -0.001 0.000 0.286 109 V C 0.324 176.627 176.094 0.349 0.000 1.044 109 V CA -0.024 62.405 62.300 0.216 0.000 1.026 109 V CB 0.509 32.288 31.823 -0.073 0.000 0.981 109 V HN 0.882 nan 8.190 nan 0.000 0.480 110 G N 4.337 113.291 108.800 0.257 0.000 2.720 110 G HA2 0.660 4.620 3.960 -0.001 0.000 0.295 110 G HA3 0.660 4.620 3.960 -0.001 0.000 0.295 110 G C -1.764 173.202 174.900 0.109 0.000 1.437 110 G CA -0.689 44.541 45.100 0.217 0.000 0.886 110 G HN 0.570 nan 8.290 nan 0.000 0.509 111 L N 1.079 122.304 121.223 0.003 0.000 2.365 111 L HA 0.506 4.845 4.340 -0.001 0.000 0.273 111 L C 0.333 177.113 176.870 -0.150 0.000 1.000 111 L CA -0.920 53.875 54.840 -0.075 0.000 0.819 111 L CB 2.360 44.373 42.059 -0.077 0.000 1.284 111 L HN 0.418 nan 8.230 nan 0.000 0.418 112 K N 1.566 121.877 120.400 -0.149 0.000 2.102 112 K HA 0.237 4.556 4.320 -0.001 0.000 0.244 112 K C 0.629 177.143 176.600 -0.144 0.000 1.021 112 K CA -0.560 55.643 56.287 -0.140 0.000 0.913 112 K CB 1.017 33.445 32.500 -0.119 0.000 1.062 112 K HN 0.411 nan 8.250 nan 0.000 0.485 113 K N 0.955 121.300 120.400 -0.092 0.000 2.209 113 K HA -0.160 4.159 4.320 -0.001 0.000 0.204 113 K C 1.202 177.823 176.600 0.034 0.000 1.048 113 K CA 1.584 57.857 56.287 -0.023 0.000 0.940 113 K CB -0.159 32.323 32.500 -0.029 0.000 0.729 113 K HN 0.508 nan 8.250 nan 0.000 0.451 114 N N -0.310 118.350 118.700 -0.067 0.000 2.383 114 N HA 0.004 4.744 4.740 -0.001 0.000 0.192 114 N C 0.859 176.209 175.510 -0.266 0.000 1.141 114 N CA 0.854 53.860 53.050 -0.073 0.000 0.851 114 N CB 0.548 39.001 38.487 -0.056 0.000 0.976 114 N HN 0.205 nan 8.380 nan 0.000 0.465 115 G N -0.681 107.733 108.800 -0.643 0.000 2.176 115 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.253 115 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.253 115 G C -0.040 174.633 174.900 -0.379 0.000 0.979 115 G CA 0.389 44.924 45.100 -0.941 0.000 0.641 115 G HN 0.871 nan 8.290 nan 0.000 0.530 116 S N -0.326 115.231 115.700 -0.238 0.000 2.578 116 S HA 0.770 5.240 4.470 -0.001 0.000 0.283 116 S C 0.521 175.056 174.600 -0.108 0.000 1.195 116 S CA -0.175 57.945 58.200 -0.133 0.000 1.050 116 S CB 2.337 65.480 63.200 -0.095 0.000 1.012 116 S HN 1.763 nan 8.310 nan 0.000 0.511 117 V N 0.230 120.106 119.914 -0.064 0.000 2.811 117 V HA 0.449 4.569 4.120 -0.001 0.000 0.302 117 V C 0.149 176.218 176.094 -0.042 0.000 1.063 117 V CA -0.765 61.515 62.300 -0.034 0.000 1.088 117 V CB -0.143 31.678 31.823 -0.004 0.000 0.982 117 V HN 0.896 nan 8.190 nan 0.000 0.485 118 K N 2.491 122.871 120.400 -0.033 0.000 2.144 118 K HA 0.395 4.714 4.320 -0.001 0.000 0.270 118 K C 0.032 176.592 176.600 -0.067 0.000 1.005 118 K CA -0.650 55.604 56.287 -0.056 0.000 0.932 118 K CB 1.249 33.713 32.500 -0.061 0.000 1.021 118 K HN 0.744 nan 8.250 nan 0.000 0.462 119 R N 0.724 121.157 120.500 -0.113 0.000 2.490 119 R HA 0.036 4.375 4.340 -0.001 0.000 0.280 119 R C 1.336 177.457 176.300 -0.299 0.000 1.077 119 R CA 0.234 56.223 56.100 -0.186 0.000 1.065 119 R CB 0.730 30.912 30.300 -0.197 0.000 1.003 119 R HN 0.902 nan 8.270 nan 0.000 0.470 120 G N 4.738 113.261 108.800 -0.462 0.000 2.649 120 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.220 120 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.220 120 G C -1.044 173.273 174.900 -0.972 0.000 1.189 120 G CA 0.574 45.243 45.100 -0.718 0.000 0.777 120 G HN 0.585 nan 8.290 nan 0.000 0.602 121 P HA -0.054 nan 4.420 nan 0.000 0.221 121 P C 1.615 178.817 177.300 -0.164 0.000 1.145 121 P CA 0.810 63.579 63.100 -0.552 0.000 0.795 121 P CB 0.082 31.559 31.700 -0.372 0.000 0.775 122 R N -0.855 119.536 120.500 -0.182 0.000 2.310 122 R HA 0.125 4.465 4.340 -0.001 0.000 0.202 122 R C 1.036 177.314 176.300 -0.037 0.000 0.933 122 R CA 0.504 56.566 56.100 -0.063 0.000 1.054 122 R CB -1.395 28.851 30.300 -0.091 0.000 0.985 122 R HN 0.309 nan 8.270 nan 0.000 0.489 123 T N -0.476 114.069 114.554 -0.016 0.000 2.927 123 T HA 0.574 4.923 4.350 -0.001 0.000 0.281 123 T C -0.248 174.538 174.700 0.144 0.000 0.998 123 T CA -0.651 61.438 62.100 -0.018 0.000 1.019 123 T CB 1.577 70.532 68.868 0.145 0.000 1.061 123 T HN 0.502 nan 8.240 nan 0.000 0.518 124 H N -2.424 116.682 119.070 0.060 0.000 3.005 124 H HA 0.392 4.948 4.556 -0.001 0.000 0.311 124 H C -1.859 173.395 175.328 -0.124 0.000 1.366 124 H CA -1.242 54.886 56.048 0.132 0.000 1.210 124 H CB -0.544 29.313 29.762 0.158 0.000 1.894 124 H HN 0.559 nan 8.280 nan 0.000 0.520 125 Y N 1.065 121.502 120.300 0.230 0.000 2.805 125 Y HA 0.259 4.809 4.550 -0.001 0.000 0.337 125 Y C 2.022 177.993 175.900 0.118 0.000 1.252 125 Y CA 2.618 60.752 58.100 0.056 0.000 1.515 125 Y CB 0.288 38.866 38.460 0.195 0.000 1.305 125 Y HN 1.206 nan 8.280 nan 0.000 0.600 126 G N 1.339 110.243 108.800 0.174 0.000 2.213 126 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.236 126 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.236 126 G C 0.140 175.032 174.900 -0.013 0.000 0.991 126 G CA -0.121 45.043 45.100 0.107 0.000 0.629 126 G HN 0.554 nan 8.290 nan 0.000 0.517 127 Q N 0.085 119.788 119.800 -0.163 0.000 2.306 127 Q HA 0.464 4.803 4.340 -0.001 0.000 0.241 127 Q C 0.939 176.782 176.000 -0.261 0.000 0.948 127 Q CA -0.517 55.132 55.803 -0.257 0.000 0.886 127 Q CB 0.805 29.280 28.738 -0.439 0.000 1.227 127 Q HN 0.049 nan 8.270 nan 0.000 0.457 128 K N 0.859 121.117 120.400 -0.237 0.000 2.305 128 K HA 0.005 4.324 4.320 -0.001 0.000 0.199 128 K C 1.624 178.025 176.600 -0.332 0.000 1.047 128 K CA 0.744 56.863 56.287 -0.281 0.000 0.976 128 K CB -0.162 32.204 32.500 -0.224 0.000 0.765 128 K HN 0.652 nan 8.250 nan 0.000 0.474 129 A N 1.949 124.593 122.820 -0.293 0.000 2.019 129 A HA -0.111 4.209 4.320 -0.001 0.000 0.219 129 A C 2.001 179.402 177.584 -0.305 0.000 1.164 129 A CA 1.178 53.043 52.037 -0.287 0.000 0.644 129 A CB -0.727 18.145 19.000 -0.212 0.000 0.805 129 A HN 0.447 nan 8.150 nan 0.000 0.449 130 I N -3.178 117.209 120.570 -0.304 0.000 3.684 130 I HA 0.267 4.436 4.170 -0.001 0.000 0.304 130 I C -0.230 175.809 176.117 -0.130 0.000 1.278 130 I CA -0.058 61.132 61.300 -0.184 0.000 1.272 130 I CB -0.109 37.601 38.000 -0.483 0.000 1.029 130 I HN -0.001 nan 8.210 nan 0.000 0.458 131 L N 2.192 123.188 121.223 -0.378 0.000 2.261 131 L HA 0.446 4.786 4.340 -0.001 0.000 0.289 131 L C -0.872 175.756 176.870 -0.404 0.000 1.059 131 L CA -0.228 54.393 54.840 -0.365 0.000 0.816 131 L CB 0.361 41.977 42.059 -0.738 0.000 1.191 131 L HN 0.024 nan 8.230 nan 0.000 0.431 132 F N 3.533 123.528 119.950 0.074 0.000 2.523 132 F HA 0.608 5.135 4.527 -0.001 0.000 0.329 132 F C 0.026 175.975 175.800 0.249 0.000 1.061 132 F CA -0.676 57.434 58.000 0.182 0.000 0.967 132 F CB 1.761 40.928 39.000 0.279 0.000 1.218 132 F HN 0.180 nan 8.300 nan 0.000 0.480 133 L N 3.545 125.051 121.223 0.471 0.000 2.442 133 L HA 0.388 4.727 4.340 -0.001 0.000 0.261 133 L C -2.688 174.374 176.870 0.320 0.000 1.000 133 L CA -1.929 53.090 54.840 0.298 0.000 0.882 133 L CB 1.678 43.885 42.059 0.247 0.000 1.207 133 L HN 0.262 nan 8.230 nan 0.000 0.443 134 P HA 0.156 nan 4.420 nan 0.000 0.271 134 P C -0.896 176.500 177.300 0.159 0.000 1.220 134 P CA 0.188 63.427 63.100 0.232 0.000 0.768 134 P CB 0.577 32.394 31.700 0.196 0.000 0.848 135 L N 6.142 127.467 121.223 0.170 0.000 2.298 135 L HA 0.420 4.759 4.340 -0.001 0.000 0.284 135 L C -2.017 174.894 176.870 0.068 0.000 1.013 135 L CA -2.517 52.388 54.840 0.109 0.000 0.824 135 L CB 1.690 43.834 42.059 0.142 0.000 1.221 135 L HN 0.177 nan 8.230 nan 0.000 0.418 136 P HA 0.061 nan 4.420 nan 0.000 0.267 136 P C -0.074 177.230 177.300 0.005 0.000 1.205 136 P CA -0.047 63.064 63.100 0.019 0.000 0.765 136 P CB 1.436 33.141 31.700 0.008 0.000 0.828 137 V N 0.000 119.911 119.914 -0.004 0.000 2.409 137 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 137 V CA 0.000 62.286 62.300 -0.023 0.000 1.235 137 V CB 0.000 31.802 31.823 -0.035 0.000 1.184 137 V HN 0.000 nan 8.190 nan 0.000 0.556