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 3ejc_1_A DATA FIRST_RESID 2 DATA SEQUENCE ASIKKVYRGM KNGAETINDD LEAINSELTS GGNVVHKTGD ETIAGKKTFT DATA SEQUENCE GNVEVNGSLT LPTKSWSGEL GGGIILSLRK KGTTVEYSIG GEISSSILAN DATA SEQUENCE SNLVNRSVPN EFCPRNRCSL VGHMVGGWNA FHIDIPSSGV CQWFGPTASS DATA SEQUENCE GTPRGTGTYP IDH 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.594 177.584 0.016 0.000 1.274 2 A CA 0.000 52.048 52.037 0.019 0.000 0.836 2 A CB 0.000 19.012 19.000 0.020 0.000 0.831 3 S N 1.083 116.792 115.700 0.015 0.000 2.422 3 S HA 0.538 5.010 4.470 0.004 0.000 0.283 3 S C 0.270 174.880 174.600 0.015 0.000 1.163 3 S CA -0.021 58.187 58.200 0.014 0.000 1.054 3 S CB -0.735 62.473 63.200 0.013 0.000 0.967 3 S HN 0.895 nan 8.310 nan 0.000 0.499 4 I N 0.380 120.960 120.570 0.017 0.000 2.957 4 I HA 0.681 4.853 4.170 0.004 0.000 0.310 4 I C -0.649 175.482 176.117 0.024 0.000 1.063 4 I CA -1.254 60.057 61.300 0.018 0.000 1.033 4 I CB 1.700 39.710 38.000 0.018 0.000 1.230 4 I HN 0.193 nan 8.210 nan 0.000 0.447 5 K N 2.317 122.733 120.400 0.027 0.000 2.156 5 K HA 0.431 4.753 4.320 0.004 0.000 0.254 5 K C -0.689 175.945 176.600 0.057 0.000 0.950 5 K CA -1.058 55.254 56.287 0.042 0.000 0.849 5 K CB 1.521 34.043 32.500 0.037 0.000 1.100 5 K HN 0.423 nan 8.250 nan 0.000 0.434 6 K N 1.646 122.105 120.400 0.097 0.000 2.448 6 K HA 0.083 4.405 4.320 0.004 0.000 0.278 6 K C -0.426 176.270 176.600 0.159 0.000 1.009 6 K CA 0.070 56.447 56.287 0.150 0.000 0.995 6 K CB 0.773 33.395 32.500 0.203 0.000 0.917 6 K HN 0.279 nan 8.250 nan 0.000 0.481 7 V N 5.329 125.312 119.914 0.116 0.000 2.435 7 V HA 0.447 4.570 4.120 0.004 0.000 0.290 7 V C -0.811 175.349 176.094 0.110 0.000 1.030 7 V CA -0.629 61.672 62.300 0.002 0.000 0.881 7 V CB 0.786 32.596 31.823 -0.023 0.000 0.983 7 V HN 0.768 nan 8.190 nan 0.000 0.445 8 Y N 1.612 121.912 120.300 0.001 0.000 2.656 8 Y HA 0.653 5.204 4.550 0.001 0.000 0.334 8 Y C -0.379 175.521 175.900 0.001 0.000 1.179 8 Y CA -1.632 56.468 58.100 0.001 0.000 1.050 8 Y CB 1.002 39.462 38.460 0.001 0.000 1.308 8 Y HN 0.393 nan 8.280 nan 0.000 0.456 9 R N 0.755 121.367 120.500 0.188 0.000 2.538 9 R HA 0.337 4.679 4.340 0.004 0.000 0.282 9 R C 0.980 177.356 176.300 0.126 0.000 1.009 9 R CA 1.751 57.912 56.100 0.102 0.000 1.063 9 R CB -0.040 30.315 30.300 0.091 0.000 0.945 9 R HN 1.332 nan 8.270 nan 0.000 0.414 10 G N 3.192 112.013 108.800 0.035 0.000 2.148 10 G HA2 -0.331 3.631 3.960 0.004 0.000 0.254 10 G HA3 -0.331 3.631 3.960 0.004 0.000 0.254 10 G C 0.250 175.155 174.900 0.009 0.000 0.981 10 G CA 0.426 45.549 45.100 0.038 0.000 0.670 10 G HN 0.641 nan 8.290 nan 0.000 0.528 11 M N 0.262 119.775 119.600 -0.145 0.000 2.252 11 M HA 0.446 4.929 4.480 0.004 0.000 0.333 11 M C 0.641 176.832 176.300 -0.182 0.000 1.111 11 M CA 0.131 55.198 55.300 -0.388 0.000 1.140 11 M CB 0.455 32.512 32.600 -0.904 0.000 1.538 11 M HN 0.148 nan 8.290 nan 0.000 0.448 12 K N 3.758 124.090 120.400 -0.114 0.000 2.339 12 K HA 0.046 4.368 4.320 0.004 0.000 0.286 12 K C -0.192 176.360 176.600 -0.080 0.000 1.050 12 K CA 0.044 56.300 56.287 -0.053 0.000 0.956 12 K CB 0.323 32.826 32.500 0.005 0.000 0.990 12 K HN 0.903 nan 8.250 nan 0.000 0.475 13 N N 2.942 121.605 118.700 -0.062 0.000 2.746 13 N HA -0.140 4.602 4.740 0.004 0.000 0.250 13 N C 0.492 175.956 175.510 -0.078 0.000 1.055 13 N CA 0.727 53.744 53.050 -0.055 0.000 0.699 13 N CB -0.888 37.578 38.487 -0.035 0.000 0.919 13 N HN 0.942 nan 8.380 nan 0.000 0.548 14 G N 0.202 108.944 108.800 -0.097 0.000 2.404 14 G HA2 -0.051 3.911 3.960 0.004 0.000 0.215 14 G HA3 -0.051 3.911 3.960 0.004 0.000 0.215 14 G C 1.532 176.385 174.900 -0.077 0.000 1.174 14 G CA 1.463 46.492 45.100 -0.117 0.000 0.780 14 G HN 0.589 nan 8.290 nan 0.000 0.537 15 A N 0.730 123.517 122.820 -0.055 0.000 1.908 15 A HA -0.068 4.254 4.320 0.004 0.000 0.218 15 A C 2.149 179.714 177.584 -0.032 0.000 1.181 15 A CA 2.122 54.136 52.037 -0.038 0.000 0.627 15 A CB -0.499 18.483 19.000 -0.029 0.000 0.818 15 A HN 0.506 nan 8.150 nan 0.000 0.445 16 E N -0.671 119.510 120.200 -0.032 0.000 2.051 16 E HA -0.169 4.184 4.350 0.004 0.000 0.192 16 E C 1.980 178.565 176.600 -0.025 0.000 0.991 16 E CA 1.799 58.184 56.400 -0.025 0.000 0.799 16 E CB -0.175 29.512 29.700 -0.022 0.000 0.748 16 E HN 0.582 nan 8.360 nan 0.000 0.449 17 T N 1.125 115.657 114.554 -0.036 0.000 2.708 17 T HA -0.124 4.228 4.350 0.004 0.000 0.266 17 T C 1.939 176.623 174.700 -0.027 0.000 1.037 17 T CA 1.387 63.468 62.100 -0.033 0.000 1.146 17 T CB -0.257 68.579 68.868 -0.053 0.000 0.865 17 T HN 0.171 nan 8.240 nan 0.000 0.435 18 I N 1.687 122.237 120.570 -0.035 0.000 2.208 18 I HA -0.224 3.949 4.170 0.004 0.000 0.245 18 I C 2.572 178.680 176.117 -0.015 0.000 1.097 18 I CA 1.343 62.629 61.300 -0.024 0.000 1.363 18 I CB -0.427 37.556 38.000 -0.028 0.000 1.051 18 I HN 0.229 nan 8.210 nan 0.000 0.413 19 N N 0.778 119.468 118.700 -0.016 0.000 2.106 19 N HA -0.209 4.534 4.740 0.004 0.000 0.188 19 N C 1.532 177.038 175.510 -0.007 0.000 1.029 19 N CA 1.570 54.614 53.050 -0.010 0.000 0.848 19 N CB -0.027 38.454 38.487 -0.011 0.000 1.007 19 N HN 0.167 nan 8.380 nan 0.000 0.423 20 D N 0.297 120.693 120.400 -0.007 0.000 2.123 20 D HA -0.148 4.494 4.640 0.004 0.000 0.196 20 D C 1.206 177.506 176.300 0.000 0.000 0.992 20 D CA 1.025 55.024 54.000 -0.003 0.000 0.833 20 D CB -0.443 40.355 40.800 -0.003 0.000 0.954 20 D HN 0.378 nan 8.370 nan 0.000 0.455 21 D N 0.231 120.631 120.400 -0.000 0.000 2.084 21 D HA -0.089 4.553 4.640 0.004 0.000 0.194 21 D C 2.421 178.724 176.300 0.005 0.000 0.990 21 D CA 0.409 54.412 54.000 0.004 0.000 0.826 21 D CB -0.488 40.315 40.800 0.004 0.000 0.971 21 D HN 0.212 nan 8.370 nan 0.000 0.453 22 L N 0.863 122.088 121.223 0.002 0.000 2.042 22 L HA -0.193 4.150 4.340 0.004 0.000 0.210 22 L C 2.358 179.231 176.870 0.005 0.000 1.076 22 L CA 1.310 56.152 54.840 0.003 0.000 0.749 22 L CB -0.395 41.664 42.059 0.001 0.000 0.893 22 L HN 0.055 nan 8.230 nan 0.000 0.432 23 E N -0.046 120.156 120.200 0.003 0.000 2.072 23 E HA -0.202 4.150 4.350 0.004 0.000 0.191 23 E C 2.340 178.944 176.600 0.006 0.000 0.985 23 E CA 1.067 57.469 56.400 0.003 0.000 0.801 23 E CB -0.188 29.513 29.700 0.000 0.000 0.750 23 E HN 0.511 nan 8.360 nan 0.000 0.452 24 A N 1.256 124.080 122.820 0.007 0.000 1.908 24 A HA -0.188 4.134 4.320 0.004 0.000 0.218 24 A C 2.177 179.770 177.584 0.015 0.000 1.181 24 A CA 1.214 53.257 52.037 0.010 0.000 0.627 24 A CB -0.584 18.423 19.000 0.011 0.000 0.818 24 A HN 0.132 nan 8.150 nan 0.000 0.445 25 I N -0.540 120.039 120.570 0.015 0.000 2.202 25 I HA -0.214 3.958 4.170 0.004 0.000 0.242 25 I C 2.363 178.495 176.117 0.025 0.000 1.091 25 I CA 1.511 62.823 61.300 0.020 0.000 1.368 25 I CB -0.384 37.626 38.000 0.016 0.000 1.058 25 I HN 0.352 nan 8.210 nan 0.000 0.410 26 N N 0.332 119.043 118.700 0.019 0.000 2.223 26 N HA -0.211 4.531 4.740 0.004 0.000 0.185 26 N C 1.976 177.498 175.510 0.020 0.000 1.016 26 N CA 1.514 54.576 53.050 0.019 0.000 0.863 26 N CB -0.106 38.388 38.487 0.011 0.000 0.983 26 N HN 0.200 nan 8.380 nan 0.000 0.429 27 S N 0.032 115.740 115.700 0.014 0.000 2.370 27 S HA -0.117 4.355 4.470 0.004 0.000 0.226 27 S C 1.499 176.107 174.600 0.014 0.000 1.033 27 S CA 1.235 59.438 58.200 0.005 0.000 1.011 27 S CB -0.306 62.896 63.200 0.003 0.000 0.852 27 S HN 0.436 nan 8.310 nan 0.000 0.457 28 E N 0.230 120.460 120.200 0.050 0.000 2.427 28 E HA 0.076 4.428 4.350 0.004 0.000 0.196 28 E C 1.789 178.530 176.600 0.235 0.000 1.028 28 E CA 0.351 56.819 56.400 0.113 0.000 0.864 28 E CB -0.096 29.659 29.700 0.091 0.000 0.813 28 E HN 0.522 nan 8.360 nan 0.000 0.514 29 L N 0.725 122.039 121.223 0.151 0.000 2.376 29 L HA -0.087 4.255 4.340 0.004 0.000 0.219 29 L C 2.362 179.346 176.870 0.191 0.000 1.133 29 L CA 1.208 56.155 54.840 0.177 0.000 0.816 29 L CB -0.319 41.790 42.059 0.084 0.000 0.933 29 L HN 0.269 nan 8.230 nan 0.000 0.449 30 T N -4.949 109.616 114.554 0.018 0.000 3.056 30 T HA 0.140 4.493 4.350 0.004 0.000 0.241 30 T C 0.711 175.027 174.700 -0.640 0.000 1.006 30 T CA 0.359 62.364 62.100 -0.158 0.000 1.115 30 T CB 0.335 69.148 68.868 -0.092 0.000 0.939 30 T HN 0.271 nan 8.240 nan 0.000 0.462 31 S N -0.604 114.718 115.700 -0.629 0.000 2.565 31 S HA 0.659 5.131 4.470 0.004 0.000 0.269 31 S C 0.168 174.647 174.600 -0.201 0.000 1.153 31 S CA -0.223 57.564 58.200 -0.688 0.000 0.835 31 S CB 1.329 64.346 63.200 -0.306 0.000 1.122 31 S HN 1.571 nan 8.310 nan 0.000 0.462 32 G N 0.730 109.526 108.800 -0.006 0.000 2.642 32 G HA2 0.359 4.321 3.960 0.004 0.000 0.231 32 G HA3 0.359 4.321 3.960 0.004 0.000 0.231 32 G C 1.005 176.003 174.900 0.163 0.000 1.338 32 G CA 0.601 45.753 45.100 0.087 0.000 0.883 32 G HN 2.809 nan 8.290 nan 0.000 0.570 33 G N -0.651 108.202 108.800 0.089 0.000 2.575 33 G HA2 -0.062 3.901 3.960 0.004 0.000 0.267 33 G HA3 -0.062 3.901 3.960 0.004 0.000 0.267 33 G C 0.604 175.540 174.900 0.060 0.000 1.264 33 G CA 1.101 46.244 45.100 0.071 0.000 0.935 33 G HN 2.216 nan 8.290 nan 0.000 0.568 34 N N -0.489 118.232 118.700 0.034 0.000 2.251 34 N HA 0.361 5.103 4.740 0.004 0.000 0.217 34 N C 0.379 175.873 175.510 -0.026 0.000 1.124 34 N CA 0.885 53.940 53.050 0.009 0.000 0.843 34 N CB 0.506 38.993 38.487 0.001 0.000 1.024 34 N HN 1.220 nan 8.380 nan 0.000 0.501 35 V N -0.686 119.197 119.914 -0.052 0.000 2.532 35 V HA 0.581 4.703 4.120 0.004 0.000 0.295 35 V C -0.150 175.727 176.094 -0.361 0.000 1.041 35 V CA -0.672 61.505 62.300 -0.205 0.000 0.926 35 V CB 1.576 33.247 31.823 -0.253 0.000 0.992 35 V HN -0.184 nan 8.190 nan 0.000 0.457 36 V N 6.266 126.001 119.914 -0.299 0.000 2.546 36 V HA 0.454 4.576 4.120 0.004 0.000 0.284 36 V C -0.019 175.861 176.094 -0.356 0.000 1.050 36 V CA -0.039 62.134 62.300 -0.213 0.000 0.981 36 V CB 0.631 32.411 31.823 -0.072 0.000 0.990 36 V HN 1.105 nan 8.190 nan 0.000 0.474 37 H N 2.165 121.248 119.070 0.021 0.000 2.737 37 H HA 0.453 5.011 4.556 0.003 0.000 0.358 37 H C 0.348 175.689 175.328 0.022 0.000 1.187 37 H CA -0.889 55.170 56.048 0.019 0.000 1.221 37 H CB 1.474 31.245 29.762 0.014 0.000 1.799 37 H HN 0.436 nan 8.280 nan 0.000 0.568 38 K N 0.090 120.586 120.400 0.160 0.000 2.487 38 K HA 0.065 4.387 4.320 0.004 0.000 0.192 38 K C 0.001 176.645 176.600 0.074 0.000 1.027 38 K CA 0.556 56.897 56.287 0.090 0.000 1.054 38 K CB 0.338 32.878 32.500 0.067 0.000 0.824 38 K HN 0.642 nan 8.250 nan 0.000 0.510 39 T N -3.194 111.413 114.554 0.087 0.000 2.865 39 T HA 0.679 5.031 4.350 0.004 0.000 0.294 39 T C -0.008 174.723 174.700 0.052 0.000 1.119 39 T CA -0.412 61.717 62.100 0.048 0.000 1.007 39 T CB 2.158 71.037 68.868 0.019 0.000 1.225 39 T HN 0.188 nan 8.240 nan 0.000 0.515 40 G N 0.979 109.796 108.800 0.029 0.000 2.719 40 G HA2 0.111 4.073 3.960 0.004 0.000 0.686 40 G HA3 0.111 4.073 3.960 0.004 0.000 0.686 40 G C -1.379 173.543 174.900 0.037 0.000 1.201 40 G CA -0.798 44.317 45.100 0.025 0.000 0.768 40 G HN 0.931 nan 8.290 nan 0.000 0.629 41 D N 1.858 122.275 120.400 0.027 0.000 2.317 41 D HA 0.503 5.145 4.640 0.004 0.000 0.252 41 D C 0.640 176.962 176.300 0.037 0.000 1.174 41 D CA 0.611 54.628 54.000 0.028 0.000 0.866 41 D CB 1.073 41.884 40.800 0.018 0.000 1.127 41 D HN 0.545 nan 8.370 nan 0.000 0.467 42 E N 0.594 120.819 120.200 0.042 0.000 2.356 42 E HA 0.375 4.727 4.350 0.004 0.000 0.275 42 E C -0.904 175.719 176.600 0.038 0.000 0.904 42 E CA -0.868 55.561 56.400 0.049 0.000 0.757 42 E CB 1.951 31.694 29.700 0.072 0.000 1.232 42 E HN 0.124 nan 8.360 nan 0.000 0.442 43 T N 2.249 116.823 114.554 0.033 0.000 2.767 43 T HA 0.504 4.856 4.350 0.004 0.000 0.284 43 T C -0.082 174.634 174.700 0.027 0.000 0.973 43 T CA -0.404 61.712 62.100 0.027 0.000 0.996 43 T CB 0.269 69.150 68.868 0.021 0.000 0.927 43 T HN 0.260 nan 8.240 nan 0.000 0.456 44 I N 2.777 123.364 120.570 0.028 0.000 2.410 44 I HA 0.576 4.748 4.170 0.004 0.000 0.286 44 I C 0.371 176.501 176.117 0.022 0.000 1.009 44 I CA -0.914 60.402 61.300 0.026 0.000 1.111 44 I CB 1.394 39.417 38.000 0.039 0.000 1.262 44 I HN 0.663 nan 8.210 nan 0.000 0.443 45 A N 4.641 127.469 122.820 0.013 0.000 2.269 45 A HA 0.959 5.281 4.320 0.004 0.000 0.319 45 A C 0.361 177.948 177.584 0.004 0.000 1.110 45 A CA 0.098 52.141 52.037 0.009 0.000 0.847 45 A CB 0.921 19.924 19.000 0.006 0.000 1.161 45 A HN 1.090 nan 8.150 nan 0.000 0.497 46 G N -0.252 108.551 108.800 0.003 0.000 2.619 46 G HA2 0.013 3.976 3.960 0.004 0.000 0.686 46 G HA3 0.013 3.976 3.960 0.004 0.000 0.686 46 G C -0.411 174.489 174.900 -0.000 0.000 1.256 46 G CA -0.177 44.921 45.100 -0.004 0.000 0.826 46 G HN 0.990 nan 8.290 nan 0.000 0.619 47 K N 0.857 121.253 120.400 -0.007 0.000 2.315 47 K HA 0.341 4.664 4.320 0.004 0.000 0.291 47 K C -0.132 176.450 176.600 -0.030 0.000 1.074 47 K CA -0.417 55.868 56.287 -0.004 0.000 0.936 47 K CB 0.160 32.658 32.500 -0.004 0.000 1.049 47 K HN 0.270 nan 8.250 nan 0.000 0.471 48 K N 3.428 123.817 120.400 -0.020 0.000 2.281 48 K HA 0.178 4.500 4.320 0.004 0.000 0.272 48 K C -0.785 175.754 176.600 -0.102 0.000 1.048 48 K CA -0.456 55.764 56.287 -0.112 0.000 0.898 48 K CB 1.648 34.098 32.500 -0.083 0.000 1.128 48 K HN 0.449 nan 8.250 nan 0.000 0.460 49 T N 3.903 118.347 114.554 -0.183 0.000 2.743 49 T HA 0.405 4.757 4.350 0.004 0.000 0.292 49 T C -0.295 174.290 174.700 -0.191 0.000 0.972 49 T CA -0.392 61.657 62.100 -0.086 0.000 0.967 49 T CB -0.090 68.747 68.868 -0.052 0.000 0.926 49 T HN 0.168 nan 8.240 nan 0.000 0.459 50 F N 2.716 122.665 119.950 -0.003 0.000 2.371 50 F HA 0.273 4.802 4.527 0.003 0.000 0.363 50 F C 1.942 177.740 175.800 -0.002 0.000 1.122 50 F CA -0.870 57.129 58.000 -0.003 0.000 1.129 50 F CB 1.222 40.220 39.000 -0.003 0.000 1.173 50 F HN 0.601 nan 8.300 nan 0.000 0.489 51 T N -0.943 113.677 114.554 0.111 0.000 3.067 51 T HA 0.258 4.610 4.350 0.004 0.000 0.257 51 T C 1.114 175.860 174.700 0.078 0.000 1.105 51 T CA 0.394 62.537 62.100 0.071 0.000 1.104 51 T CB -0.115 68.769 68.868 0.027 0.000 0.925 51 T HN 0.578 nan 8.240 nan 0.000 0.498 52 G N 1.223 110.088 108.800 0.109 0.000 2.695 52 G HA2 0.490 4.452 3.960 0.004 0.000 0.213 52 G HA3 0.490 4.452 3.960 0.004 0.000 0.213 52 G C -0.749 174.197 174.900 0.076 0.000 1.406 52 G CA -0.906 44.244 45.100 0.084 0.000 1.049 52 G HN 0.261 nan 8.290 nan 0.000 0.573 53 N N 0.017 118.747 118.700 0.050 0.000 2.426 53 N HA 0.389 5.131 4.740 0.004 0.000 0.257 53 N C -0.632 174.869 175.510 -0.014 0.000 1.002 53 N CA -0.236 52.823 53.050 0.015 0.000 0.942 53 N CB 1.795 40.287 38.487 0.007 0.000 1.112 53 N HN 0.096 nan 8.380 nan 0.000 0.499 54 V N 2.019 121.889 119.914 -0.072 0.000 2.364 54 V HA 0.206 4.328 4.120 0.004 0.000 0.272 54 V C 0.455 176.475 176.094 -0.122 0.000 1.036 54 V CA -0.592 61.603 62.300 -0.176 0.000 0.880 54 V CB 0.838 32.432 31.823 -0.381 0.000 0.991 54 V HN 0.571 nan 8.190 nan 0.000 0.460 55 E N 4.496 124.638 120.200 -0.097 0.000 2.129 55 E HA 0.520 4.872 4.350 0.004 0.000 0.268 55 E C -1.404 175.154 176.600 -0.071 0.000 0.900 55 E CA -0.533 55.827 56.400 -0.067 0.000 0.755 55 E CB 1.766 31.442 29.700 -0.040 0.000 1.117 55 E HN 0.489 nan 8.360 nan 0.000 0.410 56 V N 5.555 125.429 119.914 -0.067 0.000 2.350 56 V HA 0.166 4.289 4.120 0.004 0.000 0.276 56 V C 0.364 176.436 176.094 -0.038 0.000 1.028 56 V CA -0.650 61.615 62.300 -0.058 0.000 0.860 56 V CB 1.178 32.963 31.823 -0.063 0.000 0.990 56 V HN 0.704 nan 8.190 nan 0.000 0.453 57 N N 3.330 122.012 118.700 -0.029 0.000 2.432 57 N HA 0.099 4.841 4.740 0.004 0.000 0.174 57 N C 1.413 176.913 175.510 -0.017 0.000 1.037 57 N CA 0.901 53.939 53.050 -0.020 0.000 0.892 57 N CB 0.333 38.811 38.487 -0.015 0.000 1.049 57 N HN 0.713 nan 8.380 nan 0.000 0.442 58 G N 0.310 109.100 108.800 -0.017 0.000 3.224 58 G HA2 0.215 4.178 3.960 0.004 0.000 0.161 58 G HA3 0.215 4.178 3.960 0.004 0.000 0.161 58 G C -0.091 174.800 174.900 -0.015 0.000 1.872 58 G CA 0.170 45.262 45.100 -0.013 0.000 1.012 58 G HN 0.323 nan 8.290 nan 0.000 0.504 59 S N -1.019 114.673 115.700 -0.015 0.000 2.532 59 S HA 0.621 5.094 4.470 0.004 0.000 0.301 59 S C -1.043 173.544 174.600 -0.021 0.000 1.083 59 S CA -0.709 57.482 58.200 -0.015 0.000 1.025 59 S CB 1.991 65.185 63.200 -0.010 0.000 1.056 59 S HN 0.669 nan 8.310 nan 0.000 0.494 60 L N 2.321 123.531 121.223 -0.023 0.000 2.276 60 L HA 0.601 4.944 4.340 0.004 0.000 0.286 60 L C -0.668 176.191 176.870 -0.018 0.000 1.024 60 L CA 0.180 55.004 54.840 -0.026 0.000 0.826 60 L CB 1.115 43.154 42.059 -0.035 0.000 1.211 60 L HN 0.880 nan 8.230 nan 0.000 0.422 61 T N 6.495 121.041 114.554 -0.014 0.000 2.758 61 T HA 0.601 4.953 4.350 0.004 0.000 0.285 61 T C -0.036 174.658 174.700 -0.010 0.000 0.981 61 T CA -0.315 61.779 62.100 -0.009 0.000 0.965 61 T CB 0.750 69.615 68.868 -0.005 0.000 0.927 61 T HN 0.446 nan 8.240 nan 0.000 0.448 62 L N 3.534 124.751 121.223 -0.010 0.000 2.331 62 L HA 0.555 4.897 4.340 0.004 0.000 0.268 62 L C -2.158 174.704 176.870 -0.014 0.000 1.015 62 L CA -2.904 51.928 54.840 -0.012 0.000 0.807 62 L CB 0.639 42.689 42.059 -0.014 0.000 1.293 62 L HN 0.327 nan 8.230 nan 0.000 0.451 63 P HA 0.078 nan 4.420 nan 0.000 0.263 63 P C -1.060 176.223 177.300 -0.028 0.000 1.195 63 P CA 0.277 63.360 63.100 -0.029 0.000 0.762 63 P CB 0.409 32.080 31.700 -0.048 0.000 0.799 64 T N 3.295 117.841 114.554 -0.013 0.000 2.876 64 T HA 0.637 4.989 4.350 0.004 0.000 0.289 64 T C -0.564 174.154 174.700 0.029 0.000 1.014 64 T CA -0.713 61.393 62.100 0.011 0.000 0.986 64 T CB 1.847 70.731 68.868 0.027 0.000 1.021 64 T HN 0.244 nan 8.240 nan 0.000 0.458 65 K N 0.877 121.323 120.400 0.077 0.000 2.557 65 K HA 0.609 4.932 4.320 0.004 0.000 0.261 65 K C -1.409 175.425 176.600 0.390 0.000 0.932 65 K CA -0.487 55.900 56.287 0.166 0.000 0.829 65 K CB 1.849 34.370 32.500 0.036 0.000 1.358 65 K HN 0.597 nan 8.250 nan 0.000 0.430 66 S N 1.665 117.600 115.700 0.391 0.000 2.568 66 S HA 0.705 5.177 4.470 0.004 0.000 0.302 66 S C -1.873 172.939 174.600 0.353 0.000 1.082 66 S CA -0.617 57.789 58.200 0.342 0.000 1.009 66 S CB 1.011 64.314 63.200 0.171 0.000 1.069 66 S HN 0.576 nan 8.310 nan 0.000 0.500 67 W N 1.232 122.457 121.300 -0.125 0.000 3.479 67 W HA 0.611 5.273 4.660 0.003 0.000 0.304 67 W C -1.198 175.198 176.519 -0.206 0.000 1.243 67 W CA -0.179 57.014 57.345 -0.254 0.000 1.202 67 W CB 1.271 30.321 29.460 -0.683 0.000 1.346 67 W HN 0.555 nan 8.180 nan 0.000 0.539 68 S N 2.799 117.889 115.700 -1.017 0.000 2.546 68 S HA 0.902 5.374 4.470 0.004 0.000 0.274 68 S C -0.776 172.896 174.600 -1.546 0.000 1.121 68 S CA -0.031 57.563 58.200 -1.011 0.000 0.887 68 S CB 1.384 64.317 63.200 -0.444 0.000 1.094 68 S HN 1.231 nan 8.310 nan 0.000 0.474 69 G N 1.599 109.677 108.800 -1.203 0.000 2.673 69 G HA2 0.419 4.381 3.960 0.004 0.000 0.292 69 G HA3 0.419 4.381 3.960 0.004 0.000 0.292 69 G C -1.828 172.915 174.900 -0.261 0.000 1.450 69 G CA -0.538 44.124 45.100 -0.730 0.000 0.837 69 G HN 0.593 nan 8.290 nan 0.000 0.505 70 E N 1.461 121.584 120.200 -0.130 0.000 2.070 70 E HA 0.171 4.523 4.350 0.004 0.000 0.282 70 E C 1.021 177.632 176.600 0.017 0.000 1.104 70 E CA -0.389 55.979 56.400 -0.053 0.000 0.876 70 E CB 0.673 30.338 29.700 -0.059 0.000 1.055 70 E HN 0.423 nan 8.360 nan 0.000 0.401 71 L N 3.291 124.544 121.223 0.051 0.000 2.046 71 L HA -0.006 4.336 4.340 0.004 0.000 0.208 71 L C 1.311 178.193 176.870 0.021 0.000 1.077 71 L CA 1.178 56.066 54.840 0.081 0.000 0.747 71 L CB -0.330 41.785 42.059 0.093 0.000 0.896 71 L HN 0.658 nan 8.230 nan 0.000 0.432 72 G N -3.446 105.338 108.800 -0.026 0.000 2.358 72 G HA2 0.353 4.315 3.960 0.004 0.000 0.303 72 G HA3 0.353 4.315 3.960 0.004 0.000 0.303 72 G C 0.217 175.043 174.900 -0.123 0.000 1.537 72 G CA -0.405 44.656 45.100 -0.065 0.000 0.928 72 G HN 0.252 nan 8.290 nan 0.000 0.656 73 G N -1.004 107.712 108.800 -0.140 0.000 2.233 73 G HA2 0.288 4.250 3.960 0.004 0.000 0.270 73 G HA3 0.288 4.250 3.960 0.004 0.000 0.270 73 G C 2.088 176.878 174.900 -0.183 0.000 1.011 73 G CA 1.530 46.516 45.100 -0.191 0.000 0.762 73 G HN 2.939 nan 8.290 nan 0.000 0.511 74 G N -1.472 107.249 108.800 -0.132 0.000 2.176 74 G HA2 -0.268 3.694 3.960 0.004 0.000 0.253 74 G HA3 -0.268 3.694 3.960 0.004 0.000 0.253 74 G C 0.441 175.277 174.900 -0.106 0.000 0.979 74 G CA 0.346 45.378 45.100 -0.113 0.000 0.641 74 G HN 1.327 nan 8.290 nan 0.000 0.530 75 I N 1.536 122.034 120.570 -0.119 0.000 2.471 75 I HA 0.383 4.555 4.170 0.004 0.000 0.286 75 I C 0.600 176.701 176.117 -0.027 0.000 1.079 75 I CA -0.184 61.069 61.300 -0.078 0.000 1.398 75 I CB 0.795 38.740 38.000 -0.093 0.000 1.403 75 I HN 0.010 nan 8.210 nan 0.000 0.530 76 I N 7.195 127.762 120.570 -0.006 0.000 2.378 76 I HA 0.296 4.468 4.170 0.004 0.000 0.291 76 I C -0.645 175.498 176.117 0.043 0.000 0.992 76 I CA -0.696 60.596 61.300 -0.013 0.000 1.154 76 I CB 1.816 39.789 38.000 -0.046 0.000 1.315 76 I HN 0.360 nan 8.210 nan 0.000 0.448 77 L N 5.989 127.248 121.223 0.060 0.000 2.296 77 L HA 0.527 4.869 4.340 0.004 0.000 0.286 77 L C -0.430 176.496 176.870 0.093 0.000 1.023 77 L CA 0.293 55.229 54.840 0.160 0.000 0.812 77 L CB 1.613 43.841 42.059 0.283 0.000 1.223 77 L HN 0.487 nan 8.230 nan 0.000 0.421 78 S N 5.771 121.545 115.700 0.124 0.000 2.454 78 S HA 0.778 5.250 4.470 0.004 0.000 0.306 78 S C -0.713 173.992 174.600 0.176 0.000 1.100 78 S CA -0.520 57.724 58.200 0.073 0.000 1.087 78 S CB 1.040 64.259 63.200 0.032 0.000 1.019 78 S HN 0.509 nan 8.310 nan 0.000 0.480 79 L N 2.714 124.033 121.223 0.161 0.000 2.370 79 L HA 0.677 5.019 4.340 0.004 0.000 0.266 79 L C -0.191 176.791 176.870 0.187 0.000 1.002 79 L CA -0.785 54.164 54.840 0.181 0.000 0.818 79 L CB 2.090 44.195 42.059 0.077 0.000 1.325 79 L HN 0.483 nan 8.230 nan 0.000 0.418 80 R N 2.492 123.132 120.500 0.233 0.000 2.502 80 R HA 0.310 4.652 4.340 0.004 0.000 0.298 80 R C -1.061 175.388 176.300 0.249 0.000 1.018 80 R CA -0.715 55.544 56.100 0.265 0.000 0.899 80 R CB 1.755 32.140 30.300 0.142 0.000 1.181 80 R HN 0.573 nan 8.270 nan 0.000 0.444 81 K N 4.040 124.630 120.400 0.316 0.000 2.276 81 K HA 0.190 4.512 4.320 0.004 0.000 0.283 81 K C -0.999 175.613 176.600 0.021 0.000 1.044 81 K CA -0.116 56.216 56.287 0.075 0.000 0.944 81 K CB 0.835 33.223 32.500 -0.187 0.000 1.012 81 K HN 0.474 nan 8.250 nan 0.000 0.472 82 K N 3.375 123.770 120.400 -0.009 0.000 2.656 82 K HA 0.224 4.546 4.320 0.004 0.000 0.241 82 K C -0.073 176.511 176.600 -0.025 0.000 0.967 82 K CA -0.098 56.181 56.287 -0.013 0.000 0.946 82 K CB 1.502 34.000 32.500 -0.003 0.000 1.164 82 K HN 1.016 nan 8.250 nan 0.000 0.459 83 G N 1.671 110.453 108.800 -0.031 0.000 2.591 83 G HA2 -0.407 3.555 3.960 0.004 0.000 0.298 83 G HA3 -0.407 3.555 3.960 0.004 0.000 0.298 83 G C 0.621 175.504 174.900 -0.029 0.000 1.195 83 G CA 0.781 45.865 45.100 -0.027 0.000 0.989 83 G HN 0.596 nan 8.290 nan 0.000 0.551 84 T N -1.788 112.758 114.554 -0.013 0.000 3.244 84 T HA 0.548 4.901 4.350 0.004 0.000 0.254 84 T C 0.434 175.128 174.700 -0.010 0.000 1.024 84 T CA 1.154 63.252 62.100 -0.002 0.000 0.920 84 T CB 0.117 68.995 68.868 0.017 0.000 1.042 84 T HN 0.806 nan 8.240 nan 0.000 0.572 85 T N 1.403 115.935 114.554 -0.035 0.000 2.886 85 T HA 0.576 4.928 4.350 0.004 0.000 0.292 85 T C -0.847 173.786 174.700 -0.113 0.000 1.012 85 T CA -0.558 61.504 62.100 -0.063 0.000 0.982 85 T CB 2.164 71.009 68.868 -0.039 0.000 1.018 85 T HN 0.057 nan 8.240 nan 0.000 0.451 86 V N 3.290 123.048 119.914 -0.260 0.000 2.384 86 V HA 0.350 4.472 4.120 0.004 0.000 0.287 86 V C -0.018 175.936 176.094 -0.233 0.000 1.020 86 V CA -0.822 61.294 62.300 -0.307 0.000 0.850 86 V CB 1.440 32.859 31.823 -0.674 0.000 0.987 86 V HN 0.845 nan 8.190 nan 0.000 0.436 87 E N 4.668 124.838 120.200 -0.050 0.000 2.229 87 E HA 0.458 4.810 4.350 0.004 0.000 0.283 87 E C -1.192 175.457 176.600 0.081 0.000 1.030 87 E CA -0.334 56.049 56.400 -0.028 0.000 0.836 87 E CB 1.127 30.814 29.700 -0.022 0.000 1.068 87 E HN 0.726 nan 8.360 nan 0.000 0.401 88 Y N -0.186 120.159 120.300 0.077 0.000 2.549 88 Y HA 0.739 5.291 4.550 0.003 0.000 0.339 88 Y C -0.422 175.555 175.900 0.130 0.000 1.053 88 Y CA -1.226 56.964 58.100 0.149 0.000 1.105 88 Y CB 1.793 40.414 38.460 0.267 0.000 1.258 88 Y HN 0.296 nan 8.280 nan 0.000 0.478 89 S N 2.649 118.545 115.700 0.326 0.000 2.619 89 S HA 0.610 5.083 4.470 0.004 0.000 0.280 89 S C -1.348 173.429 174.600 0.296 0.000 1.150 89 S CA -0.635 57.706 58.200 0.235 0.000 0.978 89 S CB 0.481 63.747 63.200 0.110 0.000 1.041 89 S HN 0.680 nan 8.310 nan 0.000 0.485 90 I N 4.009 124.775 120.570 0.326 0.000 2.385 90 I HA 0.682 4.854 4.170 0.004 0.000 0.294 90 I C 0.965 177.205 176.117 0.205 0.000 0.988 90 I CA -0.136 61.339 61.300 0.292 0.000 1.265 90 I CB 1.634 39.873 38.000 0.398 0.000 1.388 90 I HN 0.748 nan 8.210 nan 0.000 0.480 91 G N 2.635 111.520 108.800 0.141 0.000 2.815 91 G HA2 0.717 4.679 3.960 0.004 0.000 0.305 91 G HA3 0.717 4.679 3.960 0.004 0.000 0.305 91 G C -0.410 174.514 174.900 0.040 0.000 1.277 91 G CA -0.263 44.889 45.100 0.086 0.000 0.795 91 G HN 1.035 nan 8.290 nan 0.000 0.528 92 G N -1.176 107.630 108.800 0.010 0.000 2.632 92 G HA2 0.136 4.098 3.960 0.004 0.000 0.224 92 G HA3 0.136 4.098 3.960 0.004 0.000 0.224 92 G C -0.648 174.232 174.900 -0.033 0.000 1.341 92 G CA 0.188 45.275 45.100 -0.022 0.000 0.880 92 G HN 0.838 nan 8.290 nan 0.000 0.566 93 E N -0.821 119.343 120.200 -0.061 0.000 2.308 93 E HA 0.423 4.775 4.350 0.004 0.000 0.275 93 E C -0.123 176.406 176.600 -0.118 0.000 0.890 93 E CA -0.865 55.488 56.400 -0.077 0.000 0.754 93 E CB 2.070 31.734 29.700 -0.061 0.000 1.207 93 E HN 0.538 nan 8.360 nan 0.000 0.426 94 I N 2.224 122.698 120.570 -0.160 0.000 2.668 94 I HA -0.108 4.064 4.170 0.004 0.000 0.285 94 I C 1.403 177.424 176.117 -0.160 0.000 1.168 94 I CA 0.731 61.901 61.300 -0.216 0.000 1.424 94 I CB 0.376 38.194 38.000 -0.303 0.000 1.377 94 I HN 0.511 nan 8.210 nan 0.000 0.560 95 S N 2.607 118.214 115.700 -0.156 0.000 2.540 95 S HA 0.248 4.721 4.470 0.004 0.000 0.222 95 S C 0.318 174.852 174.600 -0.111 0.000 1.008 95 S CA 0.027 58.158 58.200 -0.116 0.000 0.939 95 S CB 0.215 63.355 63.200 -0.099 0.000 0.865 95 S HN 0.748 nan 8.310 nan 0.000 0.499 96 S N -0.172 115.445 115.700 -0.138 0.000 2.636 96 S HA 0.577 5.050 4.470 0.004 0.000 0.266 96 S C -0.783 173.723 174.600 -0.156 0.000 1.147 96 S CA -0.688 57.438 58.200 -0.124 0.000 0.815 96 S CB 0.873 64.007 63.200 -0.109 0.000 1.119 96 S HN 0.033 nan 8.310 nan 0.000 0.470 97 S N 0.365 115.987 115.700 -0.129 0.000 2.515 97 S HA 0.358 4.831 4.470 0.004 0.000 0.285 97 S C -0.340 174.149 174.600 -0.184 0.000 1.265 97 S CA -0.314 57.803 58.200 -0.137 0.000 1.079 97 S CB -0.922 62.224 63.200 -0.091 0.000 0.877 97 S HN 0.455 nan 8.310 nan 0.000 0.493 98 I N 5.909 126.319 120.570 -0.267 0.000 2.354 98 I HA 0.285 4.458 4.170 0.004 0.000 0.286 98 I C -0.086 175.896 176.117 -0.226 0.000 1.007 98 I CA -0.484 60.601 61.300 -0.358 0.000 1.167 98 I CB 1.076 38.627 38.000 -0.747 0.000 1.320 98 I HN 0.388 nan 8.210 nan 0.000 0.458 99 L N 5.127 126.286 121.223 -0.108 0.000 2.452 99 L HA 0.360 4.702 4.340 0.004 0.000 0.267 99 L C 0.994 177.923 176.870 0.098 0.000 1.188 99 L CA -0.373 54.461 54.840 -0.010 0.000 0.821 99 L CB 0.677 42.725 42.059 -0.018 0.000 1.102 99 L HN 0.655 nan 8.230 nan 0.000 0.470 100 A N 2.583 125.476 122.820 0.123 0.000 2.546 100 A HA 0.045 4.367 4.320 0.004 0.000 0.243 100 A C 0.725 178.329 177.584 0.034 0.000 1.063 100 A CA -0.109 52.013 52.037 0.141 0.000 0.757 100 A CB -0.302 18.753 19.000 0.091 0.000 0.991 100 A HN 0.954 nan 8.150 nan 0.000 0.503 101 N N -0.284 118.362 118.700 -0.090 0.000 2.725 101 N HA -0.167 4.576 4.740 0.004 0.000 0.249 101 N C 0.015 175.350 175.510 -0.293 0.000 1.103 101 N CA 1.372 54.194 53.050 -0.380 0.000 0.707 101 N CB -2.086 36.315 38.487 -0.144 0.000 1.043 101 N HN 1.109 nan 8.380 nan 0.000 0.553 102 S N -0.906 114.707 115.700 -0.145 0.000 2.565 102 S HA 0.532 5.004 4.470 0.004 0.000 0.290 102 S C 0.207 174.746 174.600 -0.102 0.000 1.150 102 S CA -0.937 57.207 58.200 -0.094 0.000 1.058 102 S CB 1.908 65.080 63.200 -0.047 0.000 1.032 102 S HN 0.113 nan 8.310 nan 0.000 0.510 103 N N 1.444 120.096 118.700 -0.079 0.000 2.492 103 N HA 0.217 4.960 4.740 0.004 0.000 0.262 103 N C -0.717 174.771 175.510 -0.037 0.000 1.202 103 N CA -0.042 52.978 53.050 -0.051 0.000 0.926 103 N CB 0.078 38.546 38.487 -0.032 0.000 1.078 103 N HN 0.613 nan 8.380 nan 0.000 0.454 104 L N 1.960 123.172 121.223 -0.017 0.000 2.261 104 L HA 0.205 4.547 4.340 0.004 0.000 0.289 104 L C 0.953 177.820 176.870 -0.006 0.000 1.059 104 L CA -0.543 54.286 54.840 -0.019 0.000 0.816 104 L CB 0.609 42.671 42.059 0.005 0.000 1.191 104 L HN 0.397 nan 8.230 nan 0.000 0.431 105 V N -0.744 119.160 119.914 -0.017 0.000 3.006 105 V HA 0.165 4.287 4.120 0.004 0.000 0.357 105 V C 0.954 177.048 176.094 0.000 0.000 1.377 105 V CA -0.212 62.085 62.300 -0.006 0.000 1.198 105 V CB -0.046 31.768 31.823 -0.014 0.000 1.216 105 V HN 0.860 nan 8.190 nan 0.000 0.520 106 N N 1.431 120.134 118.700 0.005 0.000 2.176 106 N HA 0.059 4.801 4.740 0.004 0.000 0.187 106 N C 0.551 176.088 175.510 0.045 0.000 1.043 106 N CA 0.374 53.432 53.050 0.013 0.000 0.851 106 N CB 0.472 38.959 38.487 0.000 0.000 1.018 106 N HN 0.410 nan 8.380 nan 0.000 0.436 107 R N 0.148 120.695 120.500 0.079 0.000 2.686 107 R HA 0.395 4.738 4.340 0.004 0.000 0.283 107 R C -1.316 175.073 176.300 0.148 0.000 0.978 107 R CA -0.457 55.728 56.100 0.142 0.000 0.897 107 R CB 2.048 32.480 30.300 0.220 0.000 1.192 107 R HN -0.003 nan 8.270 nan 0.000 0.457 108 S N 0.739 116.500 115.700 0.101 0.000 2.646 108 S HA 0.386 4.858 4.470 0.004 0.000 0.276 108 S C -0.471 174.071 174.600 -0.098 0.000 1.222 108 S CA -0.773 57.441 58.200 0.023 0.000 1.014 108 S CB 1.431 64.627 63.200 -0.007 0.000 0.991 108 S HN 0.322 nan 8.310 nan 0.000 0.533 109 V N 4.082 123.869 119.914 -0.211 0.000 2.521 109 V HA 0.158 4.280 4.120 0.004 0.000 0.286 109 V C -2.055 173.806 176.094 -0.389 0.000 1.034 109 V CA -1.348 60.636 62.300 -0.526 0.000 1.045 109 V CB -0.073 31.583 31.823 -0.278 0.000 0.974 109 V HN 0.669 nan 8.190 nan 0.000 0.480 110 P HA 0.073 nan 4.420 nan 0.000 0.268 110 P C 0.806 178.090 177.300 -0.027 0.000 1.208 110 P CA -0.108 62.874 63.100 -0.196 0.000 0.777 110 P CB 0.470 32.071 31.700 -0.164 0.000 0.875 111 N N 2.303 120.999 118.700 -0.007 0.000 2.205 111 N HA -0.190 4.552 4.740 0.004 0.000 0.186 111 N C 1.331 176.848 175.510 0.013 0.000 1.015 111 N CA 1.304 54.360 53.050 0.009 0.000 0.862 111 N CB -0.213 38.279 38.487 0.008 0.000 0.986 111 N HN 0.511 nan 8.380 nan 0.000 0.429 112 E N -1.010 119.177 120.200 -0.022 0.000 2.338 112 E HA -0.151 4.202 4.350 0.004 0.000 0.197 112 E C 0.856 177.305 176.600 -0.252 0.000 1.007 112 E CA 0.785 57.098 56.400 -0.145 0.000 0.849 112 E CB -0.629 28.926 29.700 -0.242 0.000 0.774 112 E HN 0.444 nan 8.360 nan 0.000 0.506 113 F N 0.937 120.867 119.950 -0.033 0.000 2.727 113 F HA 0.198 4.727 4.527 0.004 0.000 0.302 113 F C 0.865 176.742 175.800 0.128 0.000 1.097 113 F CA -0.581 57.436 58.000 0.028 0.000 1.330 113 F CB 0.377 39.356 39.000 -0.034 0.000 1.084 113 F HN -0.083 nan 8.300 nan 0.000 0.578 114 C N 3.551 122.966 119.300 0.191 0.000 2.527 114 C HA 0.308 4.771 4.460 0.004 0.000 0.396 114 C C -1.450 173.633 174.990 0.155 0.000 1.289 114 C CA -1.317 57.783 59.018 0.136 0.000 2.047 114 C CB 0.395 28.165 27.740 0.049 0.000 2.568 114 C HN 0.117 nan 8.230 nan 0.000 0.573 115 P HA 0.189 nan 4.420 nan 0.000 0.276 115 P C 0.329 177.666 177.300 0.062 0.000 1.261 115 P CA -0.333 62.846 63.100 0.132 0.000 0.800 115 P CB 0.685 32.416 31.700 0.051 0.000 1.066 116 R N 0.925 121.460 120.500 0.057 0.000 2.090 116 R HA 0.002 4.344 4.340 0.004 0.000 0.228 116 R C 0.697 177.005 176.300 0.013 0.000 1.110 116 R CA 0.981 57.098 56.100 0.027 0.000 0.973 116 R CB -0.016 30.298 30.300 0.023 0.000 0.869 116 R HN 0.594 nan 8.270 nan 0.000 0.440 117 N N -0.198 118.509 118.700 0.012 0.000 2.577 117 N HA 0.114 4.856 4.740 0.004 0.000 0.285 117 N C -1.271 174.227 175.510 -0.021 0.000 1.309 117 N CA -0.892 52.156 53.050 -0.003 0.000 0.798 117 N CB 1.178 39.663 38.487 -0.002 0.000 1.463 117 N HN -0.057 nan 8.380 nan 0.000 0.518 118 R N 0.516 121.000 120.500 -0.026 0.000 2.458 118 R HA 0.144 4.486 4.340 0.004 0.000 0.303 118 R C -1.032 175.232 176.300 -0.061 0.000 1.013 118 R CA 0.016 56.093 56.100 -0.038 0.000 1.026 118 R CB -0.099 30.187 30.300 -0.022 0.000 0.948 118 R HN 0.525 nan 8.270 nan 0.000 0.417 119 C N 3.311 122.548 119.300 -0.106 0.000 2.329 119 C HA 0.366 4.828 4.460 0.004 0.000 0.329 119 C C -0.147 174.778 174.990 -0.108 0.000 1.275 119 C CA -0.508 58.437 59.018 -0.123 0.000 1.726 119 C CB 1.389 28.989 27.740 -0.233 0.000 2.291 119 C HN 0.780 nan 8.230 nan 0.000 0.514 120 S N 3.770 119.414 115.700 -0.094 0.000 2.461 120 S HA 0.431 4.903 4.470 0.004 0.000 0.322 120 S C -0.371 174.188 174.600 -0.068 0.000 1.063 120 S CA -0.322 57.827 58.200 -0.085 0.000 1.120 120 S CB 0.141 63.138 63.200 -0.338 0.000 0.968 120 S HN 0.533 nan 8.310 nan 0.000 0.467 121 L N 4.013 125.223 121.223 -0.022 0.000 2.259 121 L HA 0.401 4.743 4.340 0.004 0.000 0.288 121 L C -0.234 176.645 176.870 0.016 0.000 1.051 121 L CA -0.718 54.074 54.840 -0.080 0.000 0.824 121 L CB 0.565 42.410 42.059 -0.356 0.000 1.206 121 L HN 0.289 nan 8.230 nan 0.000 0.429 122 V N 2.802 122.721 119.914 0.007 0.000 2.583 122 V HA 0.616 4.738 4.120 0.004 0.000 0.287 122 V C 0.817 176.783 176.094 -0.213 0.000 1.051 122 V CA -0.092 62.147 62.300 -0.101 0.000 1.010 122 V CB 1.286 33.066 31.823 -0.072 0.000 0.988 122 V HN 0.907 nan 8.190 nan 0.000 0.478 123 G N 2.437 110.824 108.800 -0.688 0.000 2.725 123 G HA2 0.568 4.530 3.960 0.004 0.000 0.288 123 G HA3 0.568 4.530 3.960 0.004 0.000 0.288 123 G C -1.644 172.860 174.900 -0.661 0.000 1.399 123 G CA -0.477 44.143 45.100 -0.799 0.000 0.859 123 G HN 0.755 nan 8.290 nan 0.000 0.479 124 H N 0.466 119.431 119.070 -0.176 0.000 2.717 124 H HA 0.484 5.042 4.556 0.004 0.000 0.366 124 H C -0.847 174.692 175.328 0.353 0.000 1.132 124 H CA -0.910 55.199 56.048 0.102 0.000 1.180 124 H CB 2.022 31.831 29.762 0.078 0.000 1.678 124 H HN 0.235 nan 8.280 nan 0.000 0.537 125 M N 4.579 123.973 119.600 -0.344 0.000 2.108 125 M HA 0.121 4.603 4.480 0.004 0.000 0.354 125 M C 0.156 176.118 176.300 -0.564 0.000 1.229 125 M CA -0.783 54.377 55.300 -0.234 0.000 1.081 125 M CB 1.116 33.699 32.600 -0.028 0.000 1.606 125 M HN 0.255 nan 8.290 nan 0.000 0.467 126 V N 3.396 123.186 119.914 -0.207 0.000 2.752 126 V HA 0.190 4.312 4.120 0.004 0.000 0.306 126 V C 1.419 177.462 176.094 -0.085 0.000 1.099 126 V CA 1.852 64.106 62.300 -0.077 0.000 1.240 126 V CB 0.216 32.036 31.823 -0.004 0.000 0.887 126 V HN 1.174 nan 8.190 nan 0.000 0.499 127 G N 2.745 111.521 108.800 -0.040 0.000 2.194 127 G HA2 -0.013 3.949 3.960 0.004 0.000 0.236 127 G HA3 -0.013 3.949 3.960 0.004 0.000 0.236 127 G C 0.381 175.211 174.900 -0.117 0.000 0.987 127 G CA -0.130 44.928 45.100 -0.071 0.000 0.635 127 G HN 1.601 nan 8.290 nan 0.000 0.520 128 G N -2.040 106.691 108.800 -0.114 0.000 2.815 128 G HA2 0.482 4.444 3.960 0.004 0.000 0.305 128 G HA3 0.482 4.444 3.960 0.004 0.000 0.305 128 G C -0.418 174.459 174.900 -0.038 0.000 1.277 128 G CA -0.108 44.892 45.100 -0.165 0.000 0.795 128 G HN 0.347 nan 8.290 nan 0.000 0.528 129 W N 0.794 122.210 121.300 0.193 0.000 3.239 129 W HA 0.336 4.998 4.660 0.004 0.000 0.368 129 W C 0.289 176.947 176.519 0.231 0.000 1.154 129 W CA -0.638 56.838 57.345 0.218 0.000 1.860 129 W CB 0.486 30.014 29.460 0.113 0.000 1.094 129 W HN 0.095 nan 8.180 nan 0.000 0.643 130 N N 1.634 120.550 118.700 0.361 0.000 2.458 130 N HA 0.400 5.142 4.740 0.004 0.000 0.270 130 N C -0.139 175.549 175.510 0.297 0.000 1.102 130 N CA 0.157 53.368 53.050 0.269 0.000 0.967 130 N CB 1.308 39.906 38.487 0.184 0.000 1.078 130 N HN -0.049 nan 8.380 nan 0.000 0.471 131 A N 1.704 124.673 122.820 0.249 0.000 2.330 131 A HA 0.853 5.175 4.320 0.004 0.000 0.329 131 A C -0.730 176.936 177.584 0.137 0.000 1.135 131 A CA -0.600 51.529 52.037 0.154 0.000 0.817 131 A CB 0.651 19.701 19.000 0.083 0.000 1.269 131 A HN 0.615 nan 8.150 nan 0.000 0.469 132 F N -1.250 118.699 119.950 -0.001 0.000 2.726 132 F HA 0.859 5.388 4.527 0.003 0.000 0.324 132 F C -0.613 175.142 175.800 -0.075 0.000 1.140 132 F CA -0.905 56.971 58.000 -0.206 0.000 0.964 132 F CB 1.031 39.703 39.000 -0.546 0.000 1.399 132 F HN 0.905 nan 8.300 nan 0.000 0.491 133 H N -0.967 118.063 119.070 -0.066 0.000 2.980 133 H HA 0.806 5.364 4.556 0.004 0.000 0.367 133 H C -2.018 173.417 175.328 0.178 0.000 1.206 133 H CA -1.235 54.806 56.048 -0.011 0.000 1.126 133 H CB 1.967 31.685 29.762 -0.074 0.000 1.838 133 H HN 0.790 nan 8.280 nan 0.000 0.552 134 I N 2.100 122.844 120.570 0.290 0.000 2.406 134 I HA 0.213 4.385 4.170 0.004 0.000 0.290 134 I C -0.799 175.471 176.117 0.255 0.000 0.999 134 I CA -0.807 60.644 61.300 0.251 0.000 1.124 134 I CB 1.697 39.870 38.000 0.287 0.000 1.289 134 I HN 0.607 nan 8.210 nan 0.000 0.441 135 D N 6.814 127.404 120.400 0.316 0.000 2.264 135 D HA 0.445 5.087 4.640 0.004 0.000 0.250 135 D C -0.280 176.063 176.300 0.072 0.000 1.113 135 D CA 0.124 54.258 54.000 0.223 0.000 0.871 135 D CB 1.487 42.508 40.800 0.369 0.000 1.167 135 D HN 0.260 nan 8.370 nan 0.000 0.447 136 I N 4.952 125.483 120.570 -0.066 0.000 2.359 136 I HA 0.256 4.428 4.170 0.004 0.000 0.284 136 I C -2.133 173.915 176.117 -0.114 0.000 1.018 136 I CA -1.910 59.309 61.300 -0.136 0.000 1.173 136 I CB 1.545 39.341 38.000 -0.340 0.000 1.326 136 I HN 0.065 nan 8.210 nan 0.000 0.462 137 P HA 0.134 nan 4.420 nan 0.000 0.279 137 P C 0.737 178.016 177.300 -0.035 0.000 1.276 137 P CA -0.473 62.612 63.100 -0.025 0.000 0.801 137 P CB 0.993 32.699 31.700 0.010 0.000 1.127 138 S N -0.680 115.009 115.700 -0.017 0.000 2.419 138 S HA -0.148 4.324 4.470 0.004 0.000 0.233 138 S C 1.820 176.418 174.600 -0.004 0.000 1.016 138 S CA 1.598 59.794 58.200 -0.006 0.000 0.974 138 S CB -1.622 61.579 63.200 0.002 0.000 0.786 138 S HN 0.590 nan 8.310 nan 0.000 0.492 139 S N 0.668 116.366 115.700 -0.005 0.000 2.481 139 S HA 0.307 4.779 4.470 0.004 0.000 0.231 139 S C 1.839 176.430 174.600 -0.014 0.000 0.996 139 S CA 0.836 59.033 58.200 -0.004 0.000 0.942 139 S CB -1.040 62.161 63.200 0.001 0.000 0.768 139 S HN 1.586 nan 8.310 nan 0.000 0.520 140 G N 0.191 108.977 108.800 -0.024 0.000 2.179 140 G HA2 -0.250 3.712 3.960 0.004 0.000 0.260 140 G HA3 -0.250 3.712 3.960 0.004 0.000 0.260 140 G C 0.073 174.956 174.900 -0.028 0.000 0.977 140 G CA 0.080 45.154 45.100 -0.043 0.000 0.641 140 G HN 0.810 nan 8.290 nan 0.000 0.533 141 V N 2.024 121.932 119.914 -0.009 0.000 2.370 141 V HA 0.304 4.427 4.120 0.004 0.000 0.257 141 V C 1.333 177.434 176.094 0.012 0.000 1.064 141 V CA -0.439 61.863 62.300 0.004 0.000 0.975 141 V CB 0.204 32.031 31.823 0.006 0.000 1.067 141 V HN 0.455 nan 8.190 nan 0.000 0.485 142 C N 4.718 124.030 119.300 0.020 0.000 2.604 142 C HA 0.448 4.911 4.460 0.004 0.000 0.396 142 C C 0.433 175.443 174.990 0.034 0.000 1.282 142 C CA -0.338 58.702 59.018 0.036 0.000 2.292 142 C CB 0.397 28.171 27.740 0.056 0.000 2.633 142 C HN 0.888 nan 8.230 nan 0.000 0.620 143 Q N 1.579 121.405 119.800 0.044 0.000 2.323 143 Q HA 0.268 4.610 4.340 0.004 0.000 0.271 143 Q C -1.357 174.579 176.000 -0.106 0.000 1.048 143 Q CA -0.403 55.357 55.803 -0.072 0.000 0.792 143 Q CB 1.335 29.994 28.738 -0.132 0.000 1.280 143 Q HN 0.927 nan 8.270 nan 0.000 0.441 144 W N 6.582 127.664 121.300 -0.364 0.000 2.335 144 W HA 0.253 4.915 4.660 0.003 0.000 0.306 144 W C -1.544 174.668 176.519 -0.513 0.000 1.216 144 W CA -0.371 56.794 57.345 -0.300 0.000 1.237 144 W CB 0.521 29.844 29.460 -0.227 0.000 1.243 144 W HN 0.799 nan 8.180 nan 0.000 0.493 145 F N 4.067 123.561 119.950 -0.761 0.000 2.654 145 F HA 0.263 4.792 4.527 0.003 0.000 0.303 145 F C 1.491 176.819 175.800 -0.788 0.000 1.099 145 F CA -0.118 57.440 58.000 -0.737 0.000 1.270 145 F CB -0.084 38.321 39.000 -0.991 0.000 1.024 145 F HN 0.319 nan 8.300 nan 0.000 0.548 146 G N 1.224 109.263 108.800 -1.268 0.000 2.611 146 G HA2 0.321 4.283 3.960 0.004 0.000 0.273 146 G HA3 0.321 4.283 3.960 0.004 0.000 0.273 146 G C -2.279 172.542 174.900 -0.132 0.000 1.305 146 G CA -0.837 43.848 45.100 -0.691 0.000 1.010 146 G HN -0.072 nan 8.290 nan 0.000 0.509 147 P HA 0.220 nan 4.420 nan 0.000 0.302 147 P C -0.020 177.482 177.300 0.338 0.000 1.307 147 P CA -0.354 62.858 63.100 0.187 0.000 0.754 147 P CB 0.260 32.044 31.700 0.139 0.000 1.298 148 T N 0.008 114.678 114.554 0.193 0.000 2.902 148 T HA 0.416 4.768 4.350 0.004 0.000 0.301 148 T C 0.168 174.926 174.700 0.097 0.000 1.012 148 T CA 0.585 62.760 62.100 0.125 0.000 1.151 148 T CB -0.464 68.435 68.868 0.053 0.000 0.946 148 T HN 0.564 nan 8.240 nan 0.000 0.542 149 A N 2.133 124.949 122.820 -0.007 0.000 2.455 149 A HA 0.651 4.973 4.320 0.004 0.000 0.300 149 A C 0.629 178.114 177.584 -0.165 0.000 1.040 149 A CA -0.682 51.316 52.037 -0.065 0.000 0.697 149 A CB 1.441 20.408 19.000 -0.054 0.000 1.265 149 A HN 0.792 nan 8.150 nan 0.000 0.407 150 S N -0.156 115.473 115.700 -0.119 0.000 2.603 150 S HA 0.485 4.957 4.470 0.004 0.000 0.232 150 S C 0.378 174.905 174.600 -0.121 0.000 1.016 150 S CA 0.612 58.737 58.200 -0.126 0.000 0.976 150 S CB -0.500 62.650 63.200 -0.083 0.000 0.921 150 S HN 2.167 nan 8.310 nan 0.000 0.516 151 S N -0.769 114.860 115.700 -0.118 0.000 2.611 151 S HA 0.808 5.280 4.470 0.004 0.000 0.268 151 S C -0.126 174.418 174.600 -0.092 0.000 1.156 151 S CA -0.228 57.914 58.200 -0.098 0.000 0.817 151 S CB 0.950 64.111 63.200 -0.064 0.000 1.122 151 S HN 1.857 nan 8.310 nan 0.000 0.466 152 G N -0.047 108.707 108.800 -0.077 0.000 2.462 152 G HA2 0.290 4.252 3.960 0.004 0.000 0.685 152 G HA3 0.290 4.252 3.960 0.004 0.000 0.685 152 G C -0.791 174.069 174.900 -0.065 0.000 1.295 152 G CA -0.311 44.754 45.100 -0.059 0.000 0.941 152 G HN 1.509 nan 8.290 nan 0.000 0.554 153 T N 3.280 117.813 114.554 -0.036 0.000 2.991 153 T HA 0.633 4.985 4.350 0.004 0.000 0.347 153 T C -2.708 172.016 174.700 0.041 0.000 1.122 153 T CA -0.736 61.357 62.100 -0.012 0.000 1.062 153 T CB 2.200 71.066 68.868 -0.004 0.000 1.043 153 T HN 0.571 nan 8.240 nan 0.000 0.491 154 P HA 0.547 nan 4.420 nan 0.000 0.290 154 P C -0.611 176.875 177.300 0.310 0.000 1.276 154 P CA -0.809 62.427 63.100 0.227 0.000 0.808 154 P CB 1.165 32.846 31.700 -0.032 0.000 0.966 155 R N 1.243 121.997 120.500 0.423 0.000 2.740 155 R HA 0.852 5.194 4.340 0.004 0.000 0.273 155 R C -0.378 176.105 176.300 0.305 0.000 0.998 155 R CA -0.743 55.541 56.100 0.306 0.000 0.900 155 R CB 2.395 32.827 30.300 0.220 0.000 1.223 155 R HN 0.809 nan 8.270 nan 0.000 0.466 156 G N 0.526 109.478 108.800 0.252 0.000 2.270 156 G HA2 0.239 4.201 3.960 0.004 0.000 0.295 156 G HA3 0.239 4.201 3.960 0.004 0.000 0.295 156 G C -1.429 173.601 174.900 0.216 0.000 1.732 156 G CA -0.571 44.663 45.100 0.223 0.000 0.909 156 G HN 0.353 nan 8.290 nan 0.000 0.730 157 T N 0.531 115.103 114.554 0.029 0.000 2.861 157 T HA 0.928 5.281 4.350 0.004 0.000 0.287 157 T C 0.561 174.982 174.700 -0.465 0.000 1.003 157 T CA 0.329 62.290 62.100 -0.232 0.000 0.977 157 T CB 1.810 70.609 68.868 -0.115 0.000 0.996 157 T HN 1.769 nan 8.240 nan 0.000 0.448 158 G N 1.288 109.425 108.800 -1.104 0.000 2.510 158 G HA2 0.679 4.641 3.960 0.004 0.000 0.277 158 G HA3 0.679 4.641 3.960 0.004 0.000 0.277 158 G C -0.919 173.581 174.900 -0.667 0.000 1.223 158 G CA -0.083 44.600 45.100 -0.695 0.000 0.887 158 G HN 0.937 nan 8.290 nan 0.000 0.485 159 T N -2.286 112.228 114.554 -0.066 0.000 2.883 159 T HA 0.795 5.147 4.350 0.004 0.000 0.296 159 T C -1.079 173.867 174.700 0.409 0.000 1.117 159 T CA -0.511 61.671 62.100 0.137 0.000 1.006 159 T CB 2.028 70.903 68.868 0.011 0.000 1.191 159 T HN 1.846 nan 8.240 nan 0.000 0.508 160 Y N -1.571 118.893 120.300 0.274 0.000 2.588 160 Y HA 0.867 5.420 4.550 0.004 0.000 0.343 160 Y C -3.373 172.601 175.900 0.123 0.000 1.065 160 Y CA -3.101 55.103 58.100 0.174 0.000 1.038 160 Y CB 0.633 39.178 38.460 0.142 0.000 1.297 160 Y HN 0.555 nan 8.280 nan 0.000 0.467 161 P HA 0.543 nan 4.420 nan 0.000 0.285 161 P C -1.274 176.151 177.300 0.208 0.000 1.269 161 P CA -0.223 62.970 63.100 0.155 0.000 0.844 161 P CB 2.170 33.942 31.700 0.119 0.000 1.094 162 I N 0.971 121.606 120.570 0.108 0.000 3.145 162 I HA 0.494 4.666 4.170 0.004 0.000 0.313 162 I C -0.998 175.159 176.117 0.067 0.000 1.122 162 I CA -0.431 60.931 61.300 0.104 0.000 0.987 162 I CB 2.128 40.167 38.000 0.065 0.000 1.236 162 I HN 0.506 nan 8.210 nan 0.000 0.453 163 D N 0.693 121.132 120.400 0.064 0.000 2.661 163 D HA 0.683 5.325 4.640 0.004 0.000 0.228 163 D C -1.009 175.348 176.300 0.096 0.000 1.210 163 D CA -0.509 53.525 54.000 0.056 0.000 0.826 163 D CB 1.566 42.381 40.800 0.026 0.000 1.542 163 D HN 0.614 nan 8.370 nan 0.000 0.447 164 H N 0.000 119.067 119.070 -0.006 0.000 2.539 164 H HA 0.000 4.558 4.556 0.004 0.000 0.296 164 H CA 0.000 56.043 56.048 -0.008 0.000 1.023 164 H CB 0.000 29.751 29.762 -0.018 0.000 1.292 164 H HN 0.000 nan 8.280 nan 0.000 0.496