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 1fsk_1_A DATA FIRST_RESID 1 DATA SEQUENCE GVFNYETETT SVIPAARLFK AFILDGDNLF PKVAPQAISS VENIEGNGGP DATA SEQUENCE GTIKKISFPE GLPFKYVKDR VDEVDHTNFK YNYSVIEGGP IGDTLEKISN DATA SEQUENCE EIKIVATPDG GSILKISNKY HTKGDHEVKA EQVKASKEMG ETLLRAVESY DATA SEQUENCE LLAHSDAYN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 1 G C 0.000 174.506 174.900 -0.656 0.000 0.946 1 G CA 0.000 44.786 45.100 -0.523 0.000 0.502 2 V N 1.088 120.437 119.914 -0.942 0.000 2.658 2 V HA 0.330 4.449 4.120 -0.001 0.000 0.259 2 V C -1.238 174.471 176.094 -0.642 0.000 0.933 2 V CA -0.622 61.246 62.300 -0.721 0.000 0.871 2 V CB 0.248 31.737 31.823 -0.555 0.000 1.062 2 V HN 0.544 nan 8.190 nan 0.000 0.479 3 F N 2.133 121.963 119.950 -0.201 0.000 2.371 3 F HA 0.488 5.015 4.527 -0.000 0.000 0.363 3 F C 0.716 176.263 175.800 -0.422 0.000 1.122 3 F CA -0.872 56.924 58.000 -0.340 0.000 1.129 3 F CB 0.713 39.448 39.000 -0.442 0.000 1.173 3 F HN 0.442 nan 8.300 nan 0.000 0.489 4 N N 1.898 120.479 118.700 -0.198 0.000 2.424 4 N HA 0.243 4.983 4.740 -0.001 0.000 0.257 4 N C -1.564 173.780 175.510 -0.277 0.000 1.250 4 N CA -0.032 52.940 53.050 -0.130 0.000 0.946 4 N CB 0.418 38.878 38.487 -0.046 0.000 1.175 4 N HN 0.424 nan 8.380 nan 0.000 0.477 5 Y N -0.232 120.149 120.300 0.135 0.000 2.583 5 Y HA 0.209 4.759 4.550 -0.000 0.000 0.303 5 Y C -0.446 175.514 175.900 0.100 0.000 1.108 5 Y CA -0.734 57.427 58.100 0.101 0.000 1.252 5 Y CB -0.103 38.419 38.460 0.102 0.000 1.114 5 Y HN 0.559 nan 8.280 nan 0.000 0.594 6 E N 0.617 120.944 120.200 0.211 0.000 2.455 6 E HA 0.408 4.758 4.350 -0.001 0.000 0.259 6 E C -0.197 176.486 176.600 0.137 0.000 1.245 6 E CA 0.553 57.044 56.400 0.152 0.000 1.013 6 E CB 0.656 30.420 29.700 0.107 0.000 0.978 6 E HN 0.344 nan 8.360 nan 0.000 0.479 7 T N 0.331 114.951 114.554 0.110 0.000 2.749 7 T HA 0.350 4.699 4.350 -0.001 0.000 0.310 7 T C -1.275 173.470 174.700 0.075 0.000 1.496 7 T CA -0.839 61.313 62.100 0.088 0.000 1.006 7 T CB 1.754 70.678 68.868 0.093 0.000 1.457 7 T HN 0.425 nan 8.240 nan 0.000 0.497 8 E N -0.195 120.039 120.200 0.056 0.000 2.430 8 E HA 0.703 5.053 4.350 -0.001 0.000 0.279 8 E C -1.394 175.223 176.600 0.028 0.000 1.003 8 E CA -0.808 55.619 56.400 0.046 0.000 0.801 8 E CB 2.636 32.360 29.700 0.040 0.000 1.313 8 E HN 0.611 nan 8.360 nan 0.000 0.459 9 T N 0.012 114.576 114.554 0.018 0.000 2.770 9 T HA 0.367 4.716 4.350 -0.001 0.000 0.323 9 T C -1.630 173.064 174.700 -0.010 0.000 1.683 9 T CA -0.454 61.645 62.100 -0.002 0.000 1.024 9 T CB 1.473 70.332 68.868 -0.016 0.000 1.557 9 T HN 0.489 nan 8.240 nan 0.000 0.494 10 T N 0.981 115.523 114.554 -0.019 0.000 2.940 10 T HA 0.869 5.218 4.350 -0.001 0.000 0.288 10 T C -0.497 174.181 174.700 -0.038 0.000 1.045 10 T CA -0.921 61.167 62.100 -0.021 0.000 1.018 10 T CB 1.641 70.503 68.868 -0.011 0.000 1.151 10 T HN 0.759 nan 8.240 nan 0.000 0.529 11 S N -0.735 114.944 115.700 -0.035 0.000 2.565 11 S HA 0.411 4.880 4.470 -0.001 0.000 0.269 11 S C 0.920 175.504 174.600 -0.028 0.000 1.153 11 S CA -0.211 57.963 58.200 -0.044 0.000 0.835 11 S CB 1.368 64.525 63.200 -0.073 0.000 1.122 11 S HN 1.015 nan 8.310 nan 0.000 0.462 12 V N 1.960 121.860 119.914 -0.023 0.000 2.407 12 V HA 0.272 4.392 4.120 -0.001 0.000 0.245 12 V C 1.086 177.174 176.094 -0.010 0.000 1.041 12 V CA 0.599 62.892 62.300 -0.011 0.000 1.040 12 V CB -0.917 30.903 31.823 -0.005 0.000 0.671 12 V HN 0.763 nan 8.190 nan 0.000 0.455 13 I N 1.963 122.523 120.570 -0.017 0.000 2.821 13 I HA 0.161 4.331 4.170 -0.001 0.000 0.294 13 I C -2.313 173.788 176.117 -0.027 0.000 1.210 13 I CA -1.569 59.721 61.300 -0.016 0.000 1.430 13 I CB -1.171 36.813 38.000 -0.026 0.000 1.356 13 I HN 0.201 nan 8.210 nan 0.000 0.563 14 P HA 0.050 nan 4.420 nan 0.000 0.266 14 P C 0.662 177.908 177.300 -0.089 0.000 1.195 14 P CA 0.166 63.249 63.100 -0.030 0.000 0.768 14 P CB 0.807 32.504 31.700 -0.004 0.000 0.838 15 A N 4.755 127.500 122.820 -0.126 0.000 1.882 15 A HA -0.317 4.002 4.320 -0.001 0.000 0.220 15 A C 2.150 179.387 177.584 -0.577 0.000 1.253 15 A CA 3.039 54.898 52.037 -0.297 0.000 0.664 15 A CB -1.853 16.992 19.000 -0.259 0.000 0.838 15 A HN 0.574 nan 8.150 nan 0.000 0.460 16 A N -0.325 122.129 122.820 -0.611 0.000 1.891 16 A HA -0.377 3.943 4.320 -0.001 0.000 0.221 16 A C 2.228 179.695 177.584 -0.195 0.000 1.394 16 A CA 3.453 55.213 52.037 -0.462 0.000 0.730 16 A CB -0.999 18.015 19.000 0.023 0.000 0.845 16 A HN 0.717 nan 8.150 nan 0.000 0.471 17 R N -0.796 119.669 120.500 -0.058 0.000 2.094 17 R HA -0.175 4.165 4.340 -0.001 0.000 0.239 17 R C 2.118 178.400 176.300 -0.030 0.000 1.137 17 R CA 2.061 58.168 56.100 0.011 0.000 0.943 17 R CB -0.625 29.698 30.300 0.039 0.000 0.850 17 R HN 0.475 nan 8.270 nan 0.000 0.433 18 L N 0.450 121.636 121.223 -0.062 0.000 2.081 18 L HA -0.163 4.177 4.340 -0.001 0.000 0.212 18 L C 2.006 178.883 176.870 0.012 0.000 1.080 18 L CA 1.720 56.532 54.840 -0.047 0.000 0.754 18 L CB -0.744 41.282 42.059 -0.054 0.000 0.893 18 L HN 0.305 nan 8.230 nan 0.000 0.433 19 F N 0.545 120.379 119.950 -0.194 0.000 2.051 19 F HA -0.214 4.312 4.527 -0.001 0.000 0.296 19 F C 2.315 178.081 175.800 -0.057 0.000 1.122 19 F CA 2.067 59.992 58.000 -0.124 0.000 1.201 19 F CB -0.537 38.320 39.000 -0.238 0.000 0.978 19 F HN 0.053 nan 8.300 nan 0.000 0.472 20 K N 0.482 120.816 120.400 -0.110 0.000 2.000 20 K HA -0.242 4.078 4.320 -0.001 0.000 0.218 20 K C 2.276 178.719 176.600 -0.261 0.000 1.053 20 K CA 1.767 57.961 56.287 -0.156 0.000 0.946 20 K CB -0.988 31.560 32.500 0.079 0.000 0.723 20 K HN 0.369 nan 8.250 nan 0.000 0.446 21 A N 1.614 124.247 122.820 -0.311 0.000 1.836 21 A HA -0.236 4.084 4.320 -0.001 0.000 0.215 21 A C 2.087 179.386 177.584 -0.476 0.000 1.214 21 A CA 1.829 53.450 52.037 -0.694 0.000 0.636 21 A CB -1.178 17.396 19.000 -0.710 0.000 0.847 21 A HN 0.377 nan 8.150 nan 0.000 0.451 22 F N -0.101 119.606 119.950 -0.406 0.000 2.154 22 F HA -0.181 4.346 4.527 -0.000 0.000 0.301 22 F C 1.795 177.412 175.800 -0.305 0.000 1.087 22 F CA 1.432 59.276 58.000 -0.260 0.000 1.274 22 F CB 0.011 38.959 39.000 -0.086 0.000 1.009 22 F HN 0.134 nan 8.300 nan 0.000 0.485 23 I N -0.823 119.434 120.570 -0.522 0.000 3.649 23 I HA -0.096 4.074 4.170 -0.001 0.000 0.234 23 I C 2.441 178.114 176.117 -0.740 0.000 1.053 23 I CA 0.544 61.371 61.300 -0.788 0.000 1.538 23 I CB -1.453 36.027 38.000 -0.867 0.000 1.445 23 I HN 0.018 nan 8.210 nan 0.000 0.464 24 L N 0.768 121.557 121.223 -0.723 0.000 1.976 24 L HA -0.294 4.045 4.340 -0.001 0.000 0.223 24 L C 1.882 178.557 176.870 -0.326 0.000 1.081 24 L CA 2.481 57.052 54.840 -0.447 0.000 0.784 24 L CB -0.800 41.058 42.059 -0.335 0.000 0.896 24 L HN 0.347 nan 8.230 nan 0.000 0.438 25 D N -0.746 119.472 120.400 -0.304 0.000 2.349 25 D HA 0.048 4.687 4.640 -0.001 0.000 0.214 25 D C 1.967 178.005 176.300 -0.437 0.000 1.063 25 D CA 0.633 54.488 54.000 -0.242 0.000 0.847 25 D CB 0.323 41.118 40.800 -0.007 0.000 0.933 25 D HN 0.206 nan 8.370 nan 0.000 0.513 26 G N 0.709 109.114 108.800 -0.658 0.000 2.547 26 G HA2 -0.340 3.619 3.960 -0.001 0.000 0.221 26 G HA3 -0.340 3.619 3.960 -0.001 0.000 0.221 26 G C 1.143 175.208 174.900 -1.391 0.000 1.140 26 G CA 1.169 45.561 45.100 -1.180 0.000 0.760 26 G HN 0.308 nan 8.290 nan 0.000 0.583 27 D N 0.035 119.988 120.400 -0.745 0.000 2.407 27 D HA 0.020 4.659 4.640 -0.001 0.000 0.234 27 D C 1.700 177.838 176.300 -0.270 0.000 1.029 27 D CA 1.084 54.848 54.000 -0.393 0.000 0.937 27 D CB 0.001 40.680 40.800 -0.201 0.000 0.882 27 D HN 0.677 nan 8.370 nan 0.000 0.531 28 N N -1.211 117.284 118.700 -0.341 0.000 2.129 28 N HA -0.012 4.728 4.740 -0.001 0.000 0.222 28 N C 1.013 176.393 175.510 -0.217 0.000 1.303 28 N CA -0.201 52.728 53.050 -0.200 0.000 0.897 28 N CB -0.141 38.254 38.487 -0.154 0.000 1.093 28 N HN -0.012 nan 8.380 nan 0.000 0.501 29 L N -0.303 120.691 121.223 -0.381 0.000 2.162 29 L HA 0.400 4.739 4.340 -0.001 0.000 0.205 29 L C 1.159 177.896 176.870 -0.222 0.000 1.086 29 L CA 1.284 55.898 54.840 -0.377 0.000 0.778 29 L CB -0.802 40.927 42.059 -0.550 0.000 0.928 29 L HN -0.002 nan 8.230 nan 0.000 0.446 30 F N 0.853 120.729 119.950 -0.123 0.000 2.095 30 F HA -0.073 4.454 4.527 -0.001 0.000 0.298 30 F C -0.252 175.527 175.800 -0.036 0.000 1.104 30 F CA 1.077 59.035 58.000 -0.070 0.000 1.232 30 F CB -2.619 36.343 39.000 -0.064 0.000 0.987 30 F HN 0.196 nan 8.300 nan 0.000 0.475 31 P HA -0.139 nan 4.420 nan 0.000 0.225 31 P C 1.479 178.816 177.300 0.061 0.000 1.148 31 P CA 1.443 64.597 63.100 0.089 0.000 0.779 31 P CB -0.095 31.634 31.700 0.047 0.000 0.780 32 K N 0.386 120.805 120.400 0.031 0.000 1.995 32 K HA -0.072 4.247 4.320 -0.001 0.000 0.207 32 K C 1.816 178.450 176.600 0.056 0.000 1.041 32 K CA 1.721 58.020 56.287 0.019 0.000 0.942 32 K CB -0.511 31.961 32.500 -0.047 0.000 0.731 32 K HN 0.015 nan 8.250 nan 0.000 0.439 33 V N -1.821 118.123 119.914 0.051 0.000 2.719 33 V HA 0.214 4.334 4.120 -0.001 0.000 0.252 33 V C 1.170 177.333 176.094 0.116 0.000 1.065 33 V CA 1.167 63.528 62.300 0.102 0.000 1.086 33 V CB -0.001 31.878 31.823 0.092 0.000 0.700 33 V HN 0.284 nan 8.190 nan 0.000 0.467 34 A N -0.003 122.893 122.820 0.127 0.000 2.985 34 A HA 0.643 4.963 4.320 -0.001 0.000 0.303 34 A C -1.006 176.634 177.584 0.093 0.000 1.048 34 A CA -0.863 51.235 52.037 0.103 0.000 1.016 34 A CB -0.049 19.005 19.000 0.090 0.000 1.118 34 A HN 0.454 nan 8.150 nan 0.000 0.529 35 P HA -0.286 nan 4.420 nan 0.000 0.219 35 P C 1.586 178.934 177.300 0.079 0.000 1.149 35 P CA 1.699 64.847 63.100 0.079 0.000 0.835 35 P CB 0.224 31.963 31.700 0.066 0.000 0.778 36 Q N -1.597 118.244 119.800 0.069 0.000 2.424 36 Q HA 0.141 4.481 4.340 -0.001 0.000 0.204 36 Q C 1.581 177.622 176.000 0.069 0.000 0.933 36 Q CA 1.320 57.159 55.803 0.060 0.000 0.929 36 Q CB -0.712 28.048 28.738 0.037 0.000 1.037 36 Q HN 0.186 nan 8.270 nan 0.000 0.511 37 A N 1.167 124.039 122.820 0.086 0.000 1.919 37 A HA 0.362 4.681 4.320 -0.001 0.000 0.211 37 A C 0.999 178.745 177.584 0.271 0.000 1.310 37 A CA 0.143 52.242 52.037 0.104 0.000 0.651 37 A CB 0.265 19.294 19.000 0.048 0.000 0.996 37 A HN 0.240 nan 8.150 nan 0.000 0.479 38 I N 0.166 120.865 120.570 0.215 0.000 2.355 38 I HA 0.219 4.389 4.170 -0.001 0.000 0.288 38 I C 1.282 177.480 176.117 0.136 0.000 0.999 38 I CA -0.245 61.182 61.300 0.213 0.000 1.163 38 I CB 1.970 40.062 38.000 0.153 0.000 1.316 38 I HN 0.337 nan 8.210 nan 0.000 0.454 39 S N 4.624 120.387 115.700 0.105 0.000 2.329 39 S HA 0.028 4.498 4.470 -0.001 0.000 0.215 39 S C 0.669 175.287 174.600 0.029 0.000 1.031 39 S CA 1.183 59.423 58.200 0.066 0.000 0.985 39 S CB 0.204 63.441 63.200 0.061 0.000 0.917 39 S HN 0.792 nan 8.310 nan 0.000 0.441 40 S N -0.589 115.105 115.700 -0.010 0.000 2.547 40 S HA 0.689 5.159 4.470 -0.001 0.000 0.270 40 S C -1.382 173.188 174.600 -0.050 0.000 1.150 40 S CA -0.885 57.303 58.200 -0.020 0.000 0.850 40 S CB 1.811 64.999 63.200 -0.020 0.000 1.118 40 S HN 0.233 nan 8.310 nan 0.000 0.461 41 V N 1.923 121.813 119.914 -0.039 0.000 2.540 41 V HA 0.774 4.894 4.120 -0.001 0.000 0.302 41 V C -0.475 175.592 176.094 -0.045 0.000 1.035 41 V CA -0.522 61.750 62.300 -0.048 0.000 0.873 41 V CB 1.384 33.186 31.823 -0.035 0.000 0.992 41 V HN 1.093 nan 8.190 nan 0.000 0.428 42 E N 2.465 122.639 120.200 -0.043 0.000 2.340 42 E HA 0.484 4.833 4.350 -0.001 0.000 0.273 42 E C -1.310 175.272 176.600 -0.030 0.000 0.891 42 E CA -1.023 55.355 56.400 -0.037 0.000 0.757 42 E CB 1.715 31.392 29.700 -0.038 0.000 1.231 42 E HN 0.437 nan 8.360 nan 0.000 0.439 43 N N 3.678 122.361 118.700 -0.028 0.000 2.605 43 N HA 0.114 4.854 4.740 -0.001 0.000 0.258 43 N C 0.865 176.364 175.510 -0.018 0.000 1.156 43 N CA -0.171 52.867 53.050 -0.020 0.000 1.008 43 N CB 0.183 38.659 38.487 -0.019 0.000 1.354 43 N HN 0.547 nan 8.380 nan 0.000 0.509 44 I N -0.101 120.460 120.570 -0.016 0.000 2.236 44 I HA -0.213 3.956 4.170 -0.001 0.000 0.249 44 I C 0.827 176.936 176.117 -0.013 0.000 1.102 44 I CA 1.535 62.825 61.300 -0.017 0.000 1.365 44 I CB -0.270 37.723 38.000 -0.011 0.000 1.051 44 I HN 0.532 nan 8.210 nan 0.000 0.420 45 E N -0.409 119.786 120.200 -0.009 0.000 2.321 45 E HA 0.481 4.830 4.350 -0.001 0.000 0.281 45 E C -0.470 176.127 176.600 -0.005 0.000 0.910 45 E CA 0.002 56.398 56.400 -0.007 0.000 0.770 45 E CB 1.917 31.614 29.700 -0.006 0.000 1.225 45 E HN 0.258 nan 8.360 nan 0.000 0.417 46 G N 2.781 111.579 108.800 -0.004 0.000 2.619 46 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.686 46 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.686 46 G C -0.250 174.649 174.900 -0.003 0.000 1.256 46 G CA -0.247 44.852 45.100 -0.001 0.000 0.826 46 G HN 0.863 nan 8.290 nan 0.000 0.619 47 N N 0.150 118.850 118.700 0.000 0.000 2.279 47 N HA 0.415 5.155 4.740 -0.001 0.000 0.226 47 N C 1.467 176.976 175.510 -0.001 0.000 1.126 47 N CA 0.355 53.403 53.050 -0.003 0.000 0.846 47 N CB 0.749 39.236 38.487 -0.001 0.000 1.050 47 N HN 2.243 nan 8.380 nan 0.000 0.502 48 G N -0.729 108.073 108.800 0.003 0.000 2.217 48 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.246 48 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.246 48 G C 0.430 175.347 174.900 0.028 0.000 0.990 48 G CA -0.194 44.909 45.100 0.005 0.000 0.627 48 G HN 0.676 nan 8.290 nan 0.000 0.522 49 G N 0.309 109.131 108.800 0.037 0.000 2.510 49 G HA2 0.630 4.590 3.960 -0.001 0.000 0.280 49 G HA3 0.630 4.590 3.960 -0.001 0.000 0.280 49 G C -2.219 172.716 174.900 0.059 0.000 1.386 49 G CA -0.754 44.384 45.100 0.063 0.000 1.047 49 G HN 0.213 nan 8.290 nan 0.000 0.527 50 P HA 0.139 nan 4.420 nan 0.000 0.263 50 P C 0.940 178.252 177.300 0.021 0.000 1.175 50 P CA 1.813 64.936 63.100 0.039 0.000 0.761 50 P CB 0.753 32.476 31.700 0.038 0.000 0.794 51 G N 1.614 110.418 108.800 0.007 0.000 2.299 51 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.237 51 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.237 51 G C 0.379 175.282 174.900 0.006 0.000 1.027 51 G CA 0.239 45.340 45.100 0.001 0.000 0.619 51 G HN 0.633 nan 8.290 nan 0.000 0.513 52 T N 1.641 116.204 114.554 0.014 0.000 2.903 52 T HA 0.313 4.662 4.350 -0.001 0.000 0.299 52 T C 0.213 174.921 174.700 0.013 0.000 1.041 52 T CA 0.700 62.808 62.100 0.013 0.000 1.138 52 T CB 1.060 69.938 68.868 0.016 0.000 1.040 52 T HN 0.327 nan 8.240 nan 0.000 0.524 53 I N 4.097 124.672 120.570 0.008 0.000 2.330 53 I HA 0.284 4.453 4.170 -0.001 0.000 0.289 53 I C 0.420 176.542 176.117 0.008 0.000 1.001 53 I CA -0.255 61.052 61.300 0.011 0.000 1.193 53 I CB 1.073 39.077 38.000 0.007 0.000 1.345 53 I HN 0.465 nan 8.210 nan 0.000 0.461 54 K N 5.779 126.187 120.400 0.013 0.000 2.164 54 K HA 0.471 4.791 4.320 -0.001 0.000 0.258 54 K C -0.295 176.311 176.600 0.010 0.000 0.951 54 K CA -1.053 55.235 56.287 0.002 0.000 0.844 54 K CB 2.106 34.601 32.500 -0.009 0.000 1.099 54 K HN 0.268 nan 8.250 nan 0.000 0.435 55 K N 4.497 124.896 120.400 -0.001 0.000 2.334 55 K HA 0.291 4.611 4.320 -0.001 0.000 0.265 55 K C -0.812 175.767 176.600 -0.035 0.000 1.039 55 K CA -0.395 55.903 56.287 0.018 0.000 0.920 55 K CB 0.482 32.983 32.500 0.002 0.000 1.160 55 K HN 0.626 nan 8.250 nan 0.000 0.451 56 I N 3.110 123.632 120.570 -0.080 0.000 2.312 56 I HA 0.091 4.261 4.170 -0.001 0.000 0.291 56 I C 0.137 175.992 176.117 -0.436 0.000 1.031 56 I CA -0.290 60.877 61.300 -0.223 0.000 1.293 56 I CB 1.554 39.412 38.000 -0.237 0.000 1.403 56 I HN 0.420 nan 8.210 nan 0.000 0.484 57 S N 5.920 121.403 115.700 -0.362 0.000 2.578 57 S HA 0.629 5.099 4.470 -0.001 0.000 0.283 57 S C -0.567 173.784 174.600 -0.415 0.000 1.195 57 S CA -0.459 57.543 58.200 -0.329 0.000 1.050 57 S CB 1.027 64.166 63.200 -0.101 0.000 1.012 57 S HN 0.226 nan 8.310 nan 0.000 0.511 58 F N 1.830 121.847 119.950 0.112 0.000 2.492 58 F HA 0.486 5.013 4.527 -0.000 0.000 0.327 58 F C -2.301 173.541 175.800 0.070 0.000 1.079 58 F CA -2.659 55.393 58.000 0.088 0.000 0.967 58 F CB 0.304 39.366 39.000 0.103 0.000 1.169 58 F HN 0.273 nan 8.300 nan 0.000 0.472 59 P HA -0.021 nan 4.420 nan 0.000 0.268 59 P C -0.288 177.092 177.300 0.133 0.000 1.204 59 P CA -0.199 62.991 63.100 0.151 0.000 0.768 59 P CB 0.438 32.209 31.700 0.117 0.000 0.842 60 E N 2.721 122.981 120.200 0.100 0.000 2.558 60 E HA 0.024 4.373 4.350 -0.001 0.000 0.255 60 E C 0.923 177.556 176.600 0.056 0.000 0.968 60 E CA 1.346 57.795 56.400 0.080 0.000 0.939 60 E CB -0.387 29.349 29.700 0.061 0.000 0.921 60 E HN 0.767 nan 8.360 nan 0.000 0.477 61 G N 3.787 112.613 108.800 0.043 0.000 2.909 61 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.198 61 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.198 61 G C -0.036 174.851 174.900 -0.022 0.000 1.124 61 G CA -0.080 45.026 45.100 0.011 0.000 0.796 61 G HN 0.477 nan 8.290 nan 0.000 0.489 62 L N 2.902 124.110 121.223 -0.024 0.000 2.456 62 L HA 0.249 4.589 4.340 -0.001 0.000 0.266 62 L C 0.409 177.181 176.870 -0.163 0.000 1.258 62 L CA 0.198 54.973 54.840 -0.109 0.000 0.823 62 L CB -0.266 41.706 42.059 -0.145 0.000 1.100 62 L HN 0.212 nan 8.230 nan 0.000 0.531 63 P HA -0.140 nan 4.420 nan 0.000 0.215 63 P C -0.064 176.963 177.300 -0.455 0.000 1.157 63 P CA 1.498 64.291 63.100 -0.511 0.000 0.863 63 P CB 0.117 31.292 31.700 -0.874 0.000 0.787 64 F N -0.794 119.122 119.950 -0.058 0.000 2.470 64 F HA 0.433 4.960 4.527 -0.000 0.000 0.329 64 F C 1.877 177.846 175.800 0.281 0.000 1.072 64 F CA -1.150 56.894 58.000 0.074 0.000 0.989 64 F CB 1.145 40.187 39.000 0.071 0.000 1.193 64 F HN -0.301 nan 8.300 nan 0.000 0.481 65 K N 0.748 121.458 120.400 0.516 0.000 2.067 65 K HA 0.002 4.322 4.320 -0.001 0.000 0.203 65 K C -0.633 176.258 176.600 0.485 0.000 1.048 65 K CA 1.110 57.673 56.287 0.460 0.000 0.954 65 K CB 0.230 32.956 32.500 0.378 0.000 0.737 65 K HN 0.688 nan 8.250 nan 0.000 0.444 66 Y N -2.739 117.695 120.300 0.224 0.000 2.728 66 Y HA 0.637 5.186 4.550 -0.001 0.000 0.330 66 Y C -1.412 174.500 175.900 0.021 0.000 1.234 66 Y CA -1.530 56.542 58.100 -0.046 0.000 1.070 66 Y CB 1.335 39.755 38.460 -0.067 0.000 1.300 66 Y HN -0.269 nan 8.280 nan 0.000 0.467 67 V N 1.167 120.947 119.914 -0.222 0.000 3.036 67 V HA 0.461 4.581 4.120 -0.001 0.000 0.288 67 V C -1.999 174.079 176.094 -0.027 0.000 1.407 67 V CA -1.155 60.999 62.300 -0.242 0.000 0.983 67 V CB 2.340 34.128 31.823 -0.058 0.000 1.128 67 V HN 0.853 nan 8.190 nan 0.000 0.439 68 K N 4.609 125.007 120.400 -0.003 0.000 2.307 68 K HA 0.656 4.976 4.320 -0.001 0.000 0.263 68 K C -1.400 175.223 176.600 0.038 0.000 0.973 68 K CA -0.766 55.552 56.287 0.051 0.000 0.846 68 K CB 1.596 34.149 32.500 0.088 0.000 1.100 68 K HN 0.656 nan 8.250 nan 0.000 0.438 69 D N 1.496 121.936 120.400 0.067 0.000 2.442 69 D HA 0.348 4.987 4.640 -0.001 0.000 0.254 69 D C -0.430 175.927 176.300 0.095 0.000 1.069 69 D CA -0.627 53.452 54.000 0.132 0.000 1.017 69 D CB 1.234 42.185 40.800 0.252 0.000 1.172 69 D HN 0.360 nan 8.370 nan 0.000 0.561 70 R N 0.371 120.942 120.500 0.118 0.000 2.539 70 R HA 0.365 4.705 4.340 -0.001 0.000 0.295 70 R C -1.589 174.743 176.300 0.054 0.000 1.138 70 R CA -0.597 55.536 56.100 0.056 0.000 0.936 70 R CB 0.702 31.009 30.300 0.010 0.000 1.182 70 R HN 0.180 nan 8.270 nan 0.000 0.459 71 V N 5.016 124.951 119.914 0.034 0.000 2.584 71 V HA -0.057 4.063 4.120 -0.001 0.000 0.303 71 V C 0.519 176.580 176.094 -0.055 0.000 1.035 71 V CA 0.709 62.994 62.300 -0.026 0.000 1.172 71 V CB 0.826 32.661 31.823 0.020 0.000 0.896 71 V HN 0.864 nan 8.190 nan 0.000 0.486 72 D N 2.083 122.413 120.400 -0.117 0.000 2.463 72 D HA 0.140 4.780 4.640 -0.001 0.000 0.237 72 D C 0.742 176.992 176.300 -0.084 0.000 1.013 72 D CA 0.490 54.435 54.000 -0.091 0.000 0.910 72 D CB 0.967 41.706 40.800 -0.101 0.000 1.080 72 D HN 0.654 nan 8.370 nan 0.000 0.498 73 E N 0.342 120.469 120.200 -0.121 0.000 2.375 73 E HA 0.327 4.677 4.350 -0.001 0.000 0.280 73 E C -1.872 174.690 176.600 -0.063 0.000 0.972 73 E CA -0.466 55.892 56.400 -0.070 0.000 0.782 73 E CB 2.737 32.406 29.700 -0.053 0.000 1.229 73 E HN -0.281 nan 8.360 nan 0.000 0.439 74 V N 3.733 123.637 119.914 -0.016 0.000 2.501 74 V HA 0.170 4.289 4.120 -0.001 0.000 0.277 74 V C -0.592 175.433 176.094 -0.114 0.000 1.004 74 V CA -0.903 61.404 62.300 0.012 0.000 0.862 74 V CB 1.442 33.267 31.823 0.005 0.000 1.035 74 V HN 0.542 nan 8.190 nan 0.000 0.448 75 D N 3.055 123.428 120.400 -0.045 0.000 2.325 75 D HA 0.179 4.819 4.640 -0.001 0.000 0.251 75 D C 0.887 177.110 176.300 -0.128 0.000 1.196 75 D CA -0.008 53.939 54.000 -0.089 0.000 0.866 75 D CB 0.965 41.716 40.800 -0.082 0.000 1.101 75 D HN 0.535 nan 8.370 nan 0.000 0.476 76 H N 2.176 121.295 119.070 0.083 0.000 2.317 76 H HA -0.099 4.457 4.556 -0.001 0.000 0.304 76 H C 1.959 177.205 175.328 -0.137 0.000 1.067 76 H CA 2.029 58.160 56.048 0.139 0.000 1.352 76 H CB -0.166 29.692 29.762 0.160 0.000 1.398 76 H HN 0.551 nan 8.280 nan 0.000 0.510 77 T N -0.073 114.425 114.554 -0.093 0.000 2.746 77 T HA -0.115 4.234 4.350 -0.001 0.000 0.267 77 T C 1.526 175.769 174.700 -0.761 0.000 1.039 77 T CA 1.305 63.212 62.100 -0.322 0.000 1.142 77 T CB -0.166 68.599 68.868 -0.171 0.000 0.866 77 T HN 0.241 nan 8.240 nan 0.000 0.444 78 N N 0.656 119.005 118.700 -0.585 0.000 2.336 78 N HA 0.138 4.878 4.740 -0.001 0.000 0.189 78 N C -0.411 174.734 175.510 -0.608 0.000 1.113 78 N CA 0.068 52.766 53.050 -0.586 0.000 0.858 78 N CB -0.108 38.224 38.487 -0.259 0.000 0.970 78 N HN 0.403 nan 8.380 nan 0.000 0.471 79 F N 0.307 119.909 119.950 -0.580 0.000 3.093 79 F HA -0.254 4.273 4.527 -0.000 0.000 0.287 79 F C 0.621 176.005 175.800 -0.693 0.000 0.882 79 F CA 0.387 57.589 58.000 -1.330 0.000 1.063 79 F CB -2.361 36.074 39.000 -0.943 0.000 1.097 79 F HN -0.014 nan 8.300 nan 0.000 0.604 80 K N 0.678 120.963 120.400 -0.191 0.000 2.156 80 K HA 0.579 4.899 4.320 -0.001 0.000 0.271 80 K C -1.073 175.674 176.600 0.244 0.000 0.995 80 K CA -0.762 55.558 56.287 0.054 0.000 0.890 80 K CB 1.317 33.826 32.500 0.015 0.000 1.073 80 K HN 0.196 nan 8.250 nan 0.000 0.454 81 Y N 3.491 123.902 120.300 0.185 0.000 2.362 81 Y HA 0.353 4.903 4.550 -0.001 0.000 0.326 81 Y C -1.789 174.244 175.900 0.222 0.000 1.083 81 Y CA -0.807 57.429 58.100 0.227 0.000 1.073 81 Y CB 1.238 39.904 38.460 0.344 0.000 1.211 81 Y HN 0.699 nan 8.280 nan 0.000 0.433 82 N N 4.952 123.477 118.700 -0.292 0.000 2.384 82 N HA 0.621 5.361 4.740 -0.001 0.000 0.301 82 N C -1.667 173.636 175.510 -0.345 0.000 1.133 82 N CA -0.535 52.384 53.050 -0.217 0.000 0.853 82 N CB 1.844 40.259 38.487 -0.120 0.000 1.241 82 N HN 0.643 nan 8.380 nan 0.000 0.502 83 Y N -2.767 117.330 120.300 -0.338 0.000 2.750 83 Y HA 0.775 5.324 4.550 -0.001 0.000 0.335 83 Y C -1.722 174.099 175.900 -0.132 0.000 1.252 83 Y CA -1.161 56.783 58.100 -0.260 0.000 1.064 83 Y CB 0.790 39.100 38.460 -0.250 0.000 1.321 83 Y HN 0.386 nan 8.280 nan 0.000 0.451 84 S N 0.908 116.535 115.700 -0.123 0.000 2.571 84 S HA 0.597 5.066 4.470 -0.001 0.000 0.284 84 S C -1.337 173.214 174.600 -0.081 0.000 1.128 84 S CA -0.866 57.203 58.200 -0.218 0.000 0.970 84 S CB 1.761 64.856 63.200 -0.176 0.000 1.039 84 S HN 0.667 nan 8.310 nan 0.000 0.485 85 V N 4.380 124.212 119.914 -0.138 0.000 2.555 85 V HA 0.310 4.430 4.120 -0.001 0.000 0.286 85 V C 1.028 177.064 176.094 -0.096 0.000 1.044 85 V CA -0.027 62.236 62.300 -0.062 0.000 1.026 85 V CB 0.528 32.292 31.823 -0.097 0.000 0.981 85 V HN 0.965 nan 8.190 nan 0.000 0.480 86 I N 0.437 120.967 120.570 -0.067 0.000 4.670 86 I HA 0.576 4.745 4.170 -0.001 0.000 0.339 86 I C 0.326 176.405 176.117 -0.063 0.000 1.310 86 I CA 0.103 61.360 61.300 -0.072 0.000 1.288 86 I CB 0.769 38.736 38.000 -0.055 0.000 1.427 86 I HN 0.618 nan 8.210 nan 0.000 0.494 87 E N 1.436 121.593 120.200 -0.073 0.000 2.375 87 E HA 0.498 4.848 4.350 -0.001 0.000 0.280 87 E C -0.493 175.977 176.600 -0.217 0.000 0.972 87 E CA -0.130 56.227 56.400 -0.073 0.000 0.782 87 E CB 2.376 32.096 29.700 0.033 0.000 1.229 87 E HN 0.405 nan 8.360 nan 0.000 0.439 88 G N 1.180 109.797 108.800 -0.306 0.000 2.797 88 G HA2 0.192 4.151 3.960 -0.001 0.000 0.686 88 G HA3 0.192 4.151 3.960 -0.001 0.000 0.686 88 G C 0.571 175.068 174.900 -0.672 0.000 1.452 88 G CA 0.033 44.738 45.100 -0.659 0.000 0.986 88 G HN 1.468 nan 8.290 nan 0.000 0.595 89 G N 2.026 110.311 108.800 -0.860 0.000 2.509 89 G HA2 0.001 3.961 3.960 -0.001 0.000 0.256 89 G HA3 0.001 3.961 3.960 -0.001 0.000 0.256 89 G C -0.309 173.752 174.900 -1.398 0.000 1.152 89 G CA 0.878 44.882 45.100 -1.827 0.000 0.951 89 G HN 1.547 nan 8.290 nan 0.000 0.559 90 P HA 0.059 nan 4.420 nan 0.000 0.221 90 P C 1.009 178.221 177.300 -0.146 0.000 1.145 90 P CA 0.980 63.944 63.100 -0.227 0.000 0.795 90 P CB -0.095 31.583 31.700 -0.036 0.000 0.775 91 I N 0.591 121.024 120.570 -0.230 0.000 2.588 91 I HA 0.401 4.570 4.170 -0.001 0.000 0.283 91 I C 1.253 177.309 176.117 -0.103 0.000 1.119 91 I CA 0.625 61.843 61.300 -0.137 0.000 1.419 91 I CB -0.461 37.449 38.000 -0.151 0.000 1.394 91 I HN 0.108 nan 8.210 nan 0.000 0.562 92 G N 4.637 113.408 108.800 -0.049 0.000 2.521 92 G HA2 0.061 4.021 3.960 -0.001 0.000 0.589 92 G HA3 0.061 4.021 3.960 -0.001 0.000 0.589 92 G C -0.300 174.591 174.900 -0.016 0.000 1.501 92 G CA -0.280 44.803 45.100 -0.028 0.000 0.887 92 G HN 0.640 nan 8.290 nan 0.000 0.654 93 D N -0.307 120.087 120.400 -0.009 0.000 4.541 93 D HA -0.379 4.261 4.640 -0.001 0.000 0.209 93 D C 2.411 178.698 176.300 -0.021 0.000 0.584 93 D CA 4.111 58.104 54.000 -0.012 0.000 1.297 93 D CB -1.423 39.364 40.800 -0.022 0.000 0.807 93 D HN 1.545 nan 8.370 nan 0.000 0.433 94 T N -0.090 114.420 114.554 -0.074 0.000 2.746 94 T HA 0.013 4.362 4.350 -0.001 0.000 0.267 94 T C 1.418 176.124 174.700 0.010 0.000 1.039 94 T CA 0.907 62.939 62.100 -0.114 0.000 1.142 94 T CB -0.033 68.652 68.868 -0.305 0.000 0.866 94 T HN 0.315 nan 8.240 nan 0.000 0.444 95 L N 0.984 122.224 121.223 0.028 0.000 2.317 95 L HA 0.405 4.744 4.340 -0.001 0.000 0.281 95 L C 1.019 177.910 176.870 0.034 0.000 1.024 95 L CA -0.549 54.335 54.840 0.073 0.000 0.810 95 L CB 2.102 44.220 42.059 0.099 0.000 1.240 95 L HN 0.185 nan 8.230 nan 0.000 0.427 96 E N 2.722 122.950 120.200 0.047 0.000 2.057 96 E HA 0.048 4.398 4.350 -0.001 0.000 0.191 96 E C -0.349 176.233 176.600 -0.030 0.000 0.959 96 E CA 0.413 56.820 56.400 0.012 0.000 0.828 96 E CB 0.575 30.294 29.700 0.032 0.000 0.800 96 E HN 0.461 nan 8.360 nan 0.000 0.460 97 K N 0.204 120.582 120.400 -0.036 0.000 2.568 97 K HA 0.396 4.715 4.320 -0.001 0.000 0.273 97 K C -1.641 174.888 176.600 -0.118 0.000 0.951 97 K CA -0.544 55.671 56.287 -0.120 0.000 0.854 97 K CB 1.310 33.690 32.500 -0.201 0.000 1.424 97 K HN -0.057 nan 8.250 nan 0.000 0.427 98 I N 2.402 122.856 120.570 -0.193 0.000 2.362 98 I HA 0.210 4.380 4.170 -0.001 0.000 0.289 98 I C -0.529 175.426 176.117 -0.270 0.000 0.994 98 I CA -0.817 60.328 61.300 -0.258 0.000 1.158 98 I CB 2.066 39.783 38.000 -0.471 0.000 1.315 98 I HN 0.587 nan 8.210 nan 0.000 0.451 99 S N 5.987 121.583 115.700 -0.173 0.000 2.585 99 S HA 0.518 4.988 4.470 -0.001 0.000 0.277 99 S C -0.360 174.087 174.600 -0.254 0.000 1.241 99 S CA -0.885 57.188 58.200 -0.212 0.000 1.041 99 S CB 0.900 64.063 63.200 -0.061 0.000 0.987 99 S HN 0.549 nan 8.310 nan 0.000 0.512 100 N N 1.517 119.978 118.700 -0.400 0.000 2.284 100 N HA 0.434 5.174 4.740 -0.001 0.000 0.289 100 N C -1.277 174.131 175.510 -0.171 0.000 1.179 100 N CA -0.643 52.203 53.050 -0.341 0.000 0.774 100 N CB 2.270 40.353 38.487 -0.673 0.000 1.548 100 N HN 0.768 nan 8.380 nan 0.000 0.473 101 E N 1.362 121.572 120.200 0.018 0.000 2.278 101 E HA 0.470 4.820 4.350 -0.001 0.000 0.272 101 E C -1.450 175.279 176.600 0.214 0.000 0.890 101 E CA -0.413 56.054 56.400 0.111 0.000 0.770 101 E CB 1.530 31.269 29.700 0.066 0.000 1.212 101 E HN 0.473 nan 8.360 nan 0.000 0.415 102 I N 4.027 124.792 120.570 0.325 0.000 2.418 102 I HA 0.387 4.557 4.170 -0.001 0.000 0.287 102 I C -0.373 175.923 176.117 0.299 0.000 1.008 102 I CA -0.889 60.616 61.300 0.342 0.000 1.104 102 I CB 1.621 39.896 38.000 0.458 0.000 1.264 102 I HN 0.177 nan 8.210 nan 0.000 0.438 103 K N 7.557 128.084 120.400 0.213 0.000 2.324 103 K HA 0.638 4.957 4.320 -0.001 0.000 0.253 103 K C -1.352 175.339 176.600 0.152 0.000 0.932 103 K CA -0.615 55.768 56.287 0.160 0.000 0.799 103 K CB 2.057 34.622 32.500 0.109 0.000 1.154 103 K HN 0.581 nan 8.250 nan 0.000 0.425 104 I N 4.419 125.075 120.570 0.143 0.000 2.410 104 I HA 0.242 4.411 4.170 -0.001 0.000 0.286 104 I C -0.180 176.016 176.117 0.133 0.000 1.009 104 I CA -1.246 60.121 61.300 0.112 0.000 1.111 104 I CB 1.890 39.933 38.000 0.073 0.000 1.262 104 I HN 0.232 nan 8.210 nan 0.000 0.443 105 V N 3.118 123.088 119.914 0.094 0.000 2.459 105 V HA 0.791 4.910 4.120 -0.001 0.000 0.295 105 V C 0.324 176.459 176.094 0.067 0.000 1.029 105 V CA -0.706 61.654 62.300 0.099 0.000 0.874 105 V CB 1.451 33.317 31.823 0.072 0.000 0.985 105 V HN 0.763 nan 8.190 nan 0.000 0.438 106 A N 4.050 126.922 122.820 0.087 0.000 2.350 106 A HA 0.621 4.940 4.320 -0.001 0.000 0.293 106 A C 0.815 178.426 177.584 0.046 0.000 1.231 106 A CA 0.105 52.176 52.037 0.058 0.000 0.883 106 A CB -0.477 18.573 19.000 0.084 0.000 1.133 106 A HN 1.301 nan 8.150 nan 0.000 0.533 107 T N 1.729 116.301 114.554 0.030 0.000 2.918 107 T HA 0.333 4.683 4.350 -0.001 0.000 0.302 107 T C -1.786 172.928 174.700 0.025 0.000 1.045 107 T CA -1.249 60.866 62.100 0.025 0.000 1.114 107 T CB 0.630 69.509 68.868 0.018 0.000 0.965 107 T HN 0.342 nan 8.240 nan 0.000 0.540 108 P HA -0.141 nan 4.420 nan 0.000 0.217 108 P C 1.189 178.500 177.300 0.019 0.000 1.148 108 P CA 1.078 64.191 63.100 0.022 0.000 0.828 108 P CB -0.041 31.671 31.700 0.019 0.000 0.783 109 D N -2.233 118.177 120.400 0.016 0.000 2.363 109 D HA -0.007 4.633 4.640 -0.001 0.000 0.226 109 D C 1.501 177.809 176.300 0.013 0.000 1.020 109 D CA 1.034 55.042 54.000 0.013 0.000 0.892 109 D CB -0.446 40.361 40.800 0.010 0.000 0.900 109 D HN 0.278 nan 8.370 nan 0.000 0.531 110 G N 0.140 108.950 108.800 0.016 0.000 2.345 110 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.218 110 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.218 110 G C 0.838 175.744 174.900 0.010 0.000 1.058 110 G CA 0.220 45.330 45.100 0.016 0.000 0.632 110 G HN 0.735 nan 8.290 nan 0.000 0.508 111 G N 0.255 109.059 108.800 0.006 0.000 2.394 111 G HA2 0.589 4.548 3.960 -0.001 0.000 0.256 111 G HA3 0.589 4.548 3.960 -0.001 0.000 0.256 111 G C 0.540 175.436 174.900 -0.005 0.000 1.504 111 G CA 1.982 47.081 45.100 -0.002 0.000 1.051 111 G HN 2.095 nan 8.290 nan 0.000 0.550 112 S N -2.438 113.256 115.700 -0.010 0.000 2.636 112 S HA 0.591 5.061 4.470 -0.001 0.000 0.266 112 S C -1.210 173.387 174.600 -0.005 0.000 1.147 112 S CA -0.910 57.285 58.200 -0.008 0.000 0.815 112 S CB 1.104 64.287 63.200 -0.029 0.000 1.119 112 S HN 0.787 nan 8.310 nan 0.000 0.470 113 I N 0.490 121.065 120.570 0.008 0.000 2.647 113 I HA 0.495 4.664 4.170 -0.001 0.000 0.295 113 I C -1.682 174.454 176.117 0.032 0.000 1.078 113 I CA -0.980 60.330 61.300 0.016 0.000 1.048 113 I CB 1.879 39.894 38.000 0.026 0.000 1.239 113 I HN 0.443 nan 8.210 nan 0.000 0.421 114 L N 5.939 127.182 121.223 0.033 0.000 2.301 114 L HA 0.427 4.767 4.340 -0.001 0.000 0.278 114 L C -0.089 176.832 176.870 0.085 0.000 1.022 114 L CA -0.293 54.588 54.840 0.068 0.000 0.854 114 L CB 0.774 42.864 42.059 0.052 0.000 1.226 114 L HN 0.446 nan 8.230 nan 0.000 0.429 115 K N 4.006 124.466 120.400 0.099 0.000 2.154 115 K HA 0.689 5.009 4.320 -0.001 0.000 0.264 115 K C -0.619 176.060 176.600 0.132 0.000 1.008 115 K CA -0.335 56.012 56.287 0.099 0.000 0.937 115 K CB 1.539 34.092 32.500 0.087 0.000 1.002 115 K HN 0.407 nan 8.250 nan 0.000 0.469 116 I N 1.700 122.347 120.570 0.130 0.000 2.590 116 I HA 0.055 4.224 4.170 -0.001 0.000 0.283 116 I C -0.635 175.569 176.117 0.146 0.000 1.154 116 I CA -0.373 61.020 61.300 0.156 0.000 1.067 116 I CB 1.980 40.084 38.000 0.172 0.000 1.243 116 I HN 0.562 nan 8.210 nan 0.000 0.451 117 S N 4.477 120.254 115.700 0.129 0.000 2.655 117 S HA 0.438 4.907 4.470 -0.001 0.000 0.265 117 S C 0.318 174.995 174.600 0.129 0.000 1.240 117 S CA -0.591 57.681 58.200 0.119 0.000 0.986 117 S CB 0.655 63.903 63.200 0.079 0.000 0.985 117 S HN 0.625 nan 8.310 nan 0.000 0.562 118 N N 0.679 119.476 118.700 0.162 0.000 2.658 118 N HA 0.081 4.821 4.740 -0.001 0.000 0.238 118 N C -1.843 173.827 175.510 0.267 0.000 1.495 118 N CA -0.279 52.888 53.050 0.195 0.000 0.883 118 N CB 0.621 39.356 38.487 0.414 0.000 1.463 118 N HN 0.262 nan 8.380 nan 0.000 0.531 119 K N 0.928 121.404 120.400 0.126 0.000 2.395 119 K HA 0.074 4.393 4.320 -0.001 0.000 0.283 119 K C -0.495 176.212 176.600 0.178 0.000 1.068 119 K CA 0.391 56.740 56.287 0.103 0.000 1.039 119 K CB -0.327 32.181 32.500 0.014 0.000 0.924 119 K HN 0.164 nan 8.250 nan 0.000 0.468 120 Y N 2.678 122.994 120.300 0.026 0.000 2.518 120 Y HA 0.114 4.664 4.550 -0.001 0.000 0.344 120 Y C -0.027 175.865 175.900 -0.013 0.000 0.982 120 Y CA -0.829 57.332 58.100 0.102 0.000 1.234 120 Y CB 0.140 38.714 38.460 0.190 0.000 1.114 120 Y HN 0.493 nan 8.280 nan 0.000 0.515 121 H N 0.925 120.017 119.070 0.037 0.000 3.086 121 H HA 0.200 4.756 4.556 -0.001 0.000 0.265 121 H C 0.506 175.841 175.328 0.010 0.000 1.092 121 H CA -0.419 55.610 56.048 -0.031 0.000 1.487 121 H CB -0.016 29.713 29.762 -0.055 0.000 1.514 121 H HN 0.554 nan 8.280 nan 0.000 0.497 122 T N 0.548 115.126 114.554 0.040 0.000 2.944 122 T HA 0.283 4.633 4.350 -0.001 0.000 0.284 122 T C 0.379 175.112 174.700 0.054 0.000 1.010 122 T CA -1.392 60.761 62.100 0.087 0.000 1.025 122 T CB 1.398 70.354 68.868 0.147 0.000 1.079 122 T HN 0.231 nan 8.240 nan 0.000 0.516 123 K N 1.528 121.976 120.400 0.079 0.000 2.363 123 K HA 0.304 4.624 4.320 -0.001 0.000 0.289 123 K C 1.551 178.194 176.600 0.071 0.000 1.063 123 K CA 1.226 57.552 56.287 0.065 0.000 0.967 123 K CB 0.027 32.566 32.500 0.064 0.000 0.987 123 K HN 1.040 nan 8.250 nan 0.000 0.473 124 G N 4.683 113.505 108.800 0.035 0.000 4.862 124 G HA2 -0.385 3.575 3.960 -0.001 0.000 0.344 124 G HA3 -0.385 3.575 3.960 -0.001 0.000 0.344 124 G C 0.530 175.445 174.900 0.024 0.000 1.365 124 G CA 0.984 46.100 45.100 0.026 0.000 1.066 124 G HN 0.652 nan 8.290 nan 0.000 0.808 125 D N -1.831 118.615 120.400 0.077 0.000 2.825 125 D HA 0.179 4.819 4.640 -0.001 0.000 0.294 125 D C 0.229 176.649 176.300 0.201 0.000 1.651 125 D CA -0.138 53.932 54.000 0.117 0.000 0.847 125 D CB -0.014 40.837 40.800 0.085 0.000 1.389 125 D HN 0.532 nan 8.370 nan 0.000 0.426 126 H N 0.909 120.051 119.070 0.121 0.000 2.801 126 H HA 0.174 4.730 4.556 -0.001 0.000 0.377 126 H C 0.236 175.683 175.328 0.198 0.000 1.304 126 H CA 0.753 56.874 56.048 0.121 0.000 1.451 126 H CB 0.926 30.744 29.762 0.093 0.000 1.474 126 H HN 0.077 nan 8.280 nan 0.000 0.620 127 E N 1.038 121.511 120.200 0.455 0.000 2.250 127 E HA 0.167 4.516 4.350 -0.001 0.000 0.265 127 E C -0.482 176.280 176.600 0.270 0.000 1.033 127 E CA -0.951 55.613 56.400 0.273 0.000 0.888 127 E CB 1.822 31.541 29.700 0.030 0.000 1.151 127 E HN 0.290 nan 8.360 nan 0.000 0.412 128 V N 3.166 123.142 119.914 0.104 0.000 2.352 128 V HA 0.027 4.146 4.120 -0.001 0.000 0.253 128 V C 0.270 176.353 176.094 -0.020 0.000 1.083 128 V CA -0.407 61.922 62.300 0.047 0.000 0.993 128 V CB -0.202 31.630 31.823 0.015 0.000 1.111 128 V HN 0.389 nan 8.190 nan 0.000 0.490 129 K N 4.187 124.599 120.400 0.020 0.000 2.405 129 K HA 0.114 4.434 4.320 -0.001 0.000 0.276 129 K C 1.420 177.982 176.600 -0.065 0.000 1.099 129 K CA 0.583 56.869 56.287 -0.001 0.000 1.120 129 K CB 0.238 32.755 32.500 0.028 0.000 0.877 129 K HN 0.755 nan 8.250 nan 0.000 0.472 130 A N 3.614 126.377 122.820 -0.096 0.000 2.159 130 A HA -0.285 4.035 4.320 -0.001 0.000 0.222 130 A C 1.886 179.402 177.584 -0.113 0.000 1.163 130 A CA 1.897 53.846 52.037 -0.147 0.000 0.664 130 A CB -0.396 18.532 19.000 -0.122 0.000 0.803 130 A HN 0.802 nan 8.150 nan 0.000 0.470 131 E N -0.227 119.936 120.200 -0.063 0.000 2.021 131 E HA -0.213 4.137 4.350 -0.001 0.000 0.200 131 E C 2.320 178.906 176.600 -0.024 0.000 1.015 131 E CA 1.749 58.127 56.400 -0.037 0.000 0.824 131 E CB -0.247 29.446 29.700 -0.011 0.000 0.762 131 E HN 0.605 nan 8.360 nan 0.000 0.454 132 Q N -0.150 119.658 119.800 0.012 0.000 2.002 132 Q HA -0.129 4.211 4.340 -0.001 0.000 0.204 132 Q C 2.373 178.400 176.000 0.045 0.000 0.988 132 Q CA 1.681 57.537 55.803 0.087 0.000 0.843 132 Q CB -0.835 28.028 28.738 0.209 0.000 0.908 132 Q HN 0.282 nan 8.270 nan 0.000 0.420 133 V N 1.550 121.401 119.914 -0.105 0.000 2.527 133 V HA -0.291 3.829 4.120 -0.001 0.000 0.255 133 V C 2.339 178.368 176.094 -0.108 0.000 1.081 133 V CA 2.131 64.313 62.300 -0.197 0.000 1.092 133 V CB -0.725 30.747 31.823 -0.585 0.000 0.673 133 V HN 0.338 nan 8.190 nan 0.000 0.470 134 K N 0.412 120.761 120.400 -0.086 0.000 1.980 134 K HA -0.069 4.251 4.320 -0.001 0.000 0.208 134 K C 2.353 178.939 176.600 -0.023 0.000 1.043 134 K CA 1.298 57.549 56.287 -0.060 0.000 0.938 134 K CB -0.398 32.065 32.500 -0.062 0.000 0.724 134 K HN 0.377 nan 8.250 nan 0.000 0.438 135 A N 0.970 123.785 122.820 -0.008 0.000 1.865 135 A HA -0.179 4.141 4.320 -0.001 0.000 0.217 135 A C 2.174 179.775 177.584 0.029 0.000 1.191 135 A CA 2.325 54.362 52.037 -0.002 0.000 0.623 135 A CB -0.986 18.013 19.000 -0.002 0.000 0.826 135 A HN 0.427 nan 8.150 nan 0.000 0.444 136 S N -0.283 115.463 115.700 0.077 0.000 2.407 136 S HA -0.199 4.271 4.470 -0.001 0.000 0.235 136 S C 1.997 176.648 174.600 0.085 0.000 1.036 136 S CA 1.622 59.888 58.200 0.110 0.000 1.013 136 S CB -0.210 63.104 63.200 0.189 0.000 0.820 136 S HN 0.494 nan 8.310 nan 0.000 0.476 137 K N 0.883 121.315 120.400 0.053 0.000 2.076 137 K HA 0.030 4.349 4.320 -0.001 0.000 0.204 137 K C 2.061 178.674 176.600 0.022 0.000 1.051 137 K CA 0.982 57.291 56.287 0.038 0.000 0.949 137 K CB -0.160 32.346 32.500 0.009 0.000 0.726 137 K HN 0.492 nan 8.250 nan 0.000 0.443 138 E N 0.272 120.475 120.200 0.006 0.000 2.076 138 E HA -0.140 4.210 4.350 -0.001 0.000 0.190 138 E C 1.902 178.499 176.600 -0.006 0.000 0.979 138 E CA 0.656 57.052 56.400 -0.007 0.000 0.807 138 E CB -0.115 29.573 29.700 -0.020 0.000 0.761 138 E HN 0.044 nan 8.360 nan 0.000 0.454 139 M N 1.033 120.631 119.600 -0.003 0.000 2.180 139 M HA -0.121 4.359 4.480 -0.001 0.000 0.260 139 M C 2.174 178.476 176.300 0.003 0.000 1.071 139 M CA 2.349 57.643 55.300 -0.009 0.000 1.096 139 M CB -1.065 31.540 32.600 0.007 0.000 1.276 139 M HN 0.108 nan 8.290 nan 0.000 0.426 140 G N -1.554 107.271 108.800 0.043 0.000 2.501 140 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.220 140 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.220 140 G C 1.371 176.300 174.900 0.048 0.000 1.114 140 G CA 1.261 46.411 45.100 0.085 0.000 0.757 140 G HN 0.583 nan 8.290 nan 0.000 0.559 141 E N 0.879 121.088 120.200 0.016 0.000 2.006 141 E HA -0.134 4.215 4.350 -0.001 0.000 0.192 141 E C 2.873 179.458 176.600 -0.026 0.000 0.993 141 E CA 2.042 58.435 56.400 -0.011 0.000 0.808 141 E CB -0.754 28.941 29.700 -0.009 0.000 0.764 141 E HN 0.342 nan 8.360 nan 0.000 0.449 142 T N -0.152 114.392 114.554 -0.017 0.000 2.635 142 T HA -0.236 4.114 4.350 -0.001 0.000 0.267 142 T C 2.064 176.760 174.700 -0.007 0.000 1.040 142 T CA 2.017 64.109 62.100 -0.012 0.000 1.156 142 T CB -0.779 68.083 68.868 -0.009 0.000 0.863 142 T HN 0.192 nan 8.240 nan 0.000 0.430 143 L N 0.376 121.592 121.223 -0.011 0.000 1.971 143 L HA -0.078 4.262 4.340 -0.001 0.000 0.215 143 L C 2.811 179.724 176.870 0.073 0.000 1.072 143 L CA 1.794 56.649 54.840 0.026 0.000 0.758 143 L CB -1.025 40.986 42.059 -0.079 0.000 0.889 143 L HN 0.310 nan 8.230 nan 0.000 0.433 144 L N -0.046 121.100 121.223 -0.128 0.000 2.081 144 L HA -0.219 4.120 4.340 -0.001 0.000 0.212 144 L C 2.644 179.396 176.870 -0.197 0.000 1.080 144 L CA 1.734 56.292 54.840 -0.469 0.000 0.754 144 L CB -0.596 41.154 42.059 -0.514 0.000 0.893 144 L HN 0.057 nan 8.230 nan 0.000 0.433 145 R N 0.193 120.638 120.500 -0.091 0.000 2.070 145 R HA 0.025 4.365 4.340 -0.001 0.000 0.232 145 R C 2.370 178.679 176.300 0.014 0.000 1.138 145 R CA 1.715 57.793 56.100 -0.037 0.000 0.936 145 R CB -1.426 28.863 30.300 -0.020 0.000 0.839 145 R HN 0.506 nan 8.270 nan 0.000 0.429 146 A N -0.033 122.816 122.820 0.047 0.000 1.997 146 A HA -0.176 4.143 4.320 -0.001 0.000 0.221 146 A C 2.310 179.972 177.584 0.130 0.000 1.172 146 A CA 2.026 54.120 52.037 0.096 0.000 0.645 146 A CB -0.723 18.344 19.000 0.111 0.000 0.813 146 A HN 0.158 nan 8.150 nan 0.000 0.454 147 V N -0.632 119.354 119.914 0.120 0.000 2.488 147 V HA -0.176 3.943 4.120 -0.001 0.000 0.246 147 V C 2.338 178.481 176.094 0.082 0.000 1.046 147 V CA 1.847 64.212 62.300 0.108 0.000 1.053 147 V CB -0.640 31.278 31.823 0.159 0.000 0.679 147 V HN 0.619 nan 8.190 nan 0.000 0.458 148 E N 0.800 121.014 120.200 0.023 0.000 2.038 148 E HA -0.235 4.114 4.350 -0.001 0.000 0.195 148 E C 2.397 179.038 176.600 0.067 0.000 1.000 148 E CA 1.941 58.350 56.400 0.015 0.000 0.803 148 E CB -0.223 29.463 29.700 -0.022 0.000 0.750 148 E HN 0.751 nan 8.360 nan 0.000 0.448 149 S N 0.589 116.337 115.700 0.081 0.000 2.354 149 S HA -0.296 4.174 4.470 -0.001 0.000 0.219 149 S C 2.055 176.743 174.600 0.147 0.000 1.035 149 S CA 1.461 59.718 58.200 0.095 0.000 1.037 149 S CB -1.147 62.108 63.200 0.092 0.000 0.956 149 S HN 0.445 nan 8.310 nan 0.000 0.428 150 Y N 2.403 122.737 120.300 0.057 0.000 2.040 150 Y HA -0.217 4.333 4.550 -0.001 0.000 0.275 150 Y C 2.365 178.325 175.900 0.100 0.000 1.171 150 Y CA 2.016 60.144 58.100 0.047 0.000 1.123 150 Y CB -0.571 37.856 38.460 -0.055 0.000 0.963 150 Y HN 0.226 nan 8.280 nan 0.000 0.493 151 L N -0.373 121.080 121.223 0.383 0.000 2.089 151 L HA -0.317 4.022 4.340 -0.001 0.000 0.213 151 L C 2.477 179.455 176.870 0.180 0.000 1.079 151 L CA 1.520 56.530 54.840 0.284 0.000 0.758 151 L CB -0.582 41.561 42.059 0.140 0.000 0.891 151 L HN 0.406 nan 8.230 nan 0.000 0.433 152 L N -0.908 120.390 121.223 0.126 0.000 2.005 152 L HA -0.176 4.163 4.340 -0.001 0.000 0.207 152 L C 2.770 179.672 176.870 0.053 0.000 1.072 152 L CA 1.237 56.122 54.840 0.075 0.000 0.744 152 L CB -0.634 41.455 42.059 0.050 0.000 0.895 152 L HN 0.222 nan 8.230 nan 0.000 0.433 153 A N -1.055 121.802 122.820 0.062 0.000 2.070 153 A HA -0.181 4.138 4.320 -0.001 0.000 0.220 153 A C 0.569 178.010 177.584 -0.238 0.000 1.159 153 A CA 1.278 53.284 52.037 -0.052 0.000 0.656 153 A CB -0.717 18.264 19.000 -0.032 0.000 0.800 153 A HN 0.555 nan 8.150 nan 0.000 0.453 154 H N -0.855 118.114 119.070 -0.169 0.000 2.429 154 H HA 0.278 4.834 4.556 -0.001 0.000 0.237 154 H C 1.380 176.707 175.328 -0.001 0.000 1.378 154 H CA -0.082 55.890 56.048 -0.127 0.000 1.170 154 H CB 0.038 29.646 29.762 -0.256 0.000 1.671 154 H HN 0.418 nan 8.280 nan 0.000 0.541 155 S N -0.219 115.521 115.700 0.067 0.000 2.444 155 S HA -0.312 4.157 4.470 -0.001 0.000 0.244 155 S C 1.425 176.072 174.600 0.078 0.000 1.025 155 S CA 1.918 60.159 58.200 0.068 0.000 0.995 155 S CB -0.154 63.061 63.200 0.024 0.000 0.781 155 S HN 0.693 nan 8.310 nan 0.000 0.496 156 D N 1.778 122.222 120.400 0.072 0.000 2.349 156 D HA 0.442 5.082 4.640 -0.001 0.000 0.215 156 D C 0.803 177.144 176.300 0.069 0.000 1.016 156 D CA 0.420 54.454 54.000 0.057 0.000 0.870 156 D CB -0.264 40.554 40.800 0.030 0.000 0.917 156 D HN 0.610 nan 8.370 nan 0.000 0.524 157 A N 0.055 122.953 122.820 0.131 0.000 2.366 157 A HA 0.284 4.604 4.320 -0.001 0.000 0.250 157 A C -0.235 177.442 177.584 0.155 0.000 1.099 157 A CA -0.520 51.592 52.037 0.124 0.000 0.794 157 A CB -0.521 18.699 19.000 0.366 0.000 1.056 157 A HN 0.281 nan 8.150 nan 0.000 0.499 158 Y N 0.499 120.831 120.300 0.053 0.000 2.953 158 Y HA -0.275 4.275 4.550 -0.001 0.000 0.216 158 Y C 0.929 176.848 175.900 0.032 0.000 1.125 158 Y CA 1.621 59.736 58.100 0.025 0.000 0.882 158 Y CB -1.518 36.949 38.460 0.011 0.000 1.148 158 Y HN 0.946 nan 8.280 nan 0.000 0.479 159 N N 0.000 118.746 118.700 0.076 0.000 1.763 159 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 159 N CA 0.000 53.092 53.050 0.069 0.000 0.885 159 N CB 0.000 38.543 38.487 0.094 0.000 1.341 159 N HN 0.000 nan 8.380 nan 0.000 0.667