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 3hd1_1_A DATA FIRST_RESID 1 DATA SEQUENCE TVAYIAIGSA LASPLEQVNA ALKALGDIPE SHILTVSSFY RTPPLGPQDQ DATA SEQUENCE PDYLNAAVAL ETSLAPEELL NHTQRIELQQ GRVRKAERWG PRTLDLDIML DATA SEQUENCE FGNEVINTER LTVPHYDMKN RGFMLWPLFE IAPELVFPDG EMLRQILHTR DATA SEQUENCE AFDKLNKW 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.454 174.700 -0.409 0.000 1.109 1 T CA 0.000 61.911 62.100 -0.314 0.000 1.349 1 T CB 0.000 68.580 68.868 -0.480 0.000 0.612 2 V N 2.301 121.977 119.914 -0.397 0.000 2.385 2 V HA 0.687 4.783 4.120 -0.040 0.000 0.269 2 V C 0.564 176.323 176.094 -0.559 0.000 1.043 2 V CA -0.456 61.566 62.300 -0.463 0.000 0.906 2 V CB 0.732 32.312 31.823 -0.406 0.000 0.995 2 V HN 1.110 nan 8.190 nan 0.000 0.467 3 A N 5.349 127.840 122.820 -0.547 0.000 2.305 3 A HA 0.777 5.073 4.320 -0.040 0.000 0.322 3 A C -1.108 176.247 177.584 -0.381 0.000 1.187 3 A CA -0.407 51.414 52.037 -0.360 0.000 0.825 3 A CB 0.440 19.346 19.000 -0.156 0.000 1.164 3 A HN 0.712 nan 8.150 nan 0.000 0.498 4 Y N 1.802 122.084 120.300 -0.029 0.000 2.331 4 Y HA 0.531 5.057 4.550 -0.041 0.000 0.338 4 Y C 0.065 175.984 175.900 0.032 0.000 0.976 4 Y CA -0.211 57.882 58.100 -0.012 0.000 1.137 4 Y CB 1.375 39.812 38.460 -0.038 0.000 1.172 4 Y HN 0.474 nan 8.280 nan 0.000 0.478 5 I N 3.330 123.996 120.570 0.160 0.000 2.406 5 I HA 0.582 4.728 4.170 -0.040 0.000 0.290 5 I C -0.240 175.950 176.117 0.121 0.000 0.999 5 I CA -0.973 60.403 61.300 0.126 0.000 1.124 5 I CB 1.604 39.658 38.000 0.089 0.000 1.289 5 I HN 0.656 nan 8.210 nan 0.000 0.441 6 A N 7.778 130.657 122.820 0.099 0.000 2.328 6 A HA 0.731 5.028 4.320 -0.040 0.000 0.284 6 A C -0.429 177.204 177.584 0.081 0.000 1.160 6 A CA -0.311 51.777 52.037 0.085 0.000 0.818 6 A CB 0.277 19.299 19.000 0.036 0.000 1.087 6 A HN 0.679 nan 8.150 nan 0.000 0.504 7 I N 2.283 122.901 120.570 0.081 0.000 2.378 7 I HA 0.529 4.675 4.170 -0.040 0.000 0.291 7 I C 0.664 176.800 176.117 0.031 0.000 0.992 7 I CA -0.267 61.058 61.300 0.043 0.000 1.154 7 I CB 2.087 40.093 38.000 0.011 0.000 1.315 7 I HN 0.703 nan 8.210 nan 0.000 0.448 8 G N 3.178 111.990 108.800 0.019 0.000 2.566 8 G HA2 0.537 4.473 3.960 -0.040 0.000 0.311 8 G HA3 0.537 4.473 3.960 -0.040 0.000 0.311 8 G C -1.388 173.514 174.900 0.003 0.000 1.322 8 G CA -0.383 44.724 45.100 0.012 0.000 0.969 8 G HN 0.466 nan 8.290 nan 0.000 0.490 9 S N 0.349 116.039 115.700 -0.016 0.000 2.532 9 S HA 0.613 5.060 4.470 -0.040 0.000 0.299 9 S C 0.769 175.378 174.600 0.014 0.000 1.105 9 S CA 0.128 58.306 58.200 -0.035 0.000 1.018 9 S CB 1.619 64.724 63.200 -0.158 0.000 1.021 9 S HN 1.275 nan 8.310 nan 0.000 0.483 10 A N 4.780 127.603 122.820 0.005 0.000 2.308 10 A HA 0.419 4.715 4.320 -0.040 0.000 0.217 10 A C 0.492 177.989 177.584 -0.145 0.000 1.216 10 A CA -0.144 51.810 52.037 -0.138 0.000 0.864 10 A CB -0.300 18.660 19.000 -0.067 0.000 0.902 10 A HN 0.740 nan 8.150 nan 0.000 0.499 11 L N -0.728 120.444 121.223 -0.085 0.000 2.461 11 L HA 0.188 4.504 4.340 -0.040 0.000 0.272 11 L C 1.882 178.741 176.870 -0.018 0.000 1.197 11 L CA -0.166 54.642 54.840 -0.054 0.000 0.836 11 L CB 0.758 42.788 42.059 -0.048 0.000 1.105 11 L HN 0.317 nan 8.230 nan 0.000 0.477 12 A N 1.791 124.610 122.820 -0.001 0.000 1.940 12 A HA -0.132 4.164 4.320 -0.040 0.000 0.219 12 A C 1.374 179.023 177.584 0.107 0.000 1.176 12 A CA 1.783 53.844 52.037 0.040 0.000 0.631 12 A CB -0.153 18.855 19.000 0.013 0.000 0.814 12 A HN 0.587 nan 8.150 nan 0.000 0.446 13 S N -0.434 115.308 115.700 0.070 0.000 2.252 13 S HA 0.457 4.903 4.470 -0.040 0.000 0.187 13 S C -2.047 172.559 174.600 0.010 0.000 1.587 13 S CA -0.988 57.268 58.200 0.093 0.000 1.215 13 S CB 1.208 64.447 63.200 0.065 0.000 1.085 13 S HN 0.274 nan 8.310 nan 0.000 0.466 14 P HA 0.153 nan 4.420 nan 0.000 0.251 14 P C 1.336 178.473 177.300 -0.271 0.000 1.223 14 P CA -0.021 62.953 63.100 -0.209 0.000 0.796 14 P CB 0.186 31.662 31.700 -0.374 0.000 1.068 15 L N 0.098 121.192 121.223 -0.216 0.000 2.083 15 L HA -0.141 4.176 4.340 -0.040 0.000 0.209 15 L C 2.445 179.245 176.870 -0.117 0.000 1.083 15 L CA 1.664 56.382 54.840 -0.202 0.000 0.752 15 L CB -0.806 41.230 42.059 -0.039 0.000 0.899 15 L HN -0.004 nan 8.230 nan 0.000 0.433 16 E N -0.641 119.522 120.200 -0.062 0.000 2.208 16 E HA -0.232 4.094 4.350 -0.040 0.000 0.193 16 E C 2.125 178.700 176.600 -0.041 0.000 0.988 16 E CA 0.570 56.952 56.400 -0.030 0.000 0.828 16 E CB 0.054 29.750 29.700 -0.007 0.000 0.763 16 E HN 0.441 nan 8.360 nan 0.000 0.478 17 Q N 0.661 120.422 119.800 -0.066 0.000 2.079 17 Q HA -0.136 4.180 4.340 -0.040 0.000 0.200 17 Q C 2.162 178.107 176.000 -0.092 0.000 0.974 17 Q CA 1.213 56.980 55.803 -0.059 0.000 0.840 17 Q CB 0.201 28.903 28.738 -0.059 0.000 0.898 17 Q HN 0.139 nan 8.270 nan 0.000 0.430 18 V N 1.851 121.658 119.914 -0.178 0.000 2.343 18 V HA -0.259 3.837 4.120 -0.040 0.000 0.247 18 V C 2.123 178.137 176.094 -0.132 0.000 1.051 18 V CA 1.846 64.003 62.300 -0.239 0.000 1.036 18 V CB -0.712 30.792 31.823 -0.532 0.000 0.654 18 V HN 0.457 nan 8.190 nan 0.000 0.451 19 N N 0.257 118.910 118.700 -0.078 0.000 2.166 19 N HA -0.140 4.576 4.740 -0.040 0.000 0.186 19 N C 1.934 177.452 175.510 0.013 0.000 1.019 19 N CA 1.575 54.632 53.050 0.012 0.000 0.856 19 N CB -0.136 38.375 38.487 0.040 0.000 0.993 19 N HN 0.497 nan 8.380 nan 0.000 0.426 20 A N 1.157 123.977 122.820 -0.001 0.000 1.933 20 A HA 0.001 4.297 4.320 -0.040 0.000 0.218 20 A C 2.376 179.967 177.584 0.012 0.000 1.175 20 A CA 1.761 53.805 52.037 0.012 0.000 0.628 20 A CB -0.607 18.401 19.000 0.015 0.000 0.814 20 A HN 0.338 nan 8.150 nan 0.000 0.444 21 A N -0.291 122.528 122.820 -0.002 0.000 1.898 21 A HA 0.000 4.296 4.320 -0.040 0.000 0.216 21 A C 2.168 179.762 177.584 0.017 0.000 1.181 21 A CA 1.402 53.442 52.037 0.005 0.000 0.620 21 A CB -0.584 18.408 19.000 -0.013 0.000 0.819 21 A HN 0.459 nan 8.150 nan 0.000 0.442 22 L N -0.721 120.515 121.223 0.021 0.000 2.046 22 L HA -0.217 4.099 4.340 -0.040 0.000 0.208 22 L C 2.649 179.542 176.870 0.038 0.000 1.077 22 L CA 2.005 56.871 54.840 0.043 0.000 0.747 22 L CB -0.394 41.711 42.059 0.077 0.000 0.896 22 L HN 0.439 nan 8.230 nan 0.000 0.432 23 K N 0.058 120.478 120.400 0.035 0.000 2.057 23 K HA -0.197 4.099 4.320 -0.040 0.000 0.207 23 K C 2.119 178.735 176.600 0.026 0.000 1.049 23 K CA 1.391 57.697 56.287 0.030 0.000 0.931 23 K CB -0.104 32.413 32.500 0.029 0.000 0.714 23 K HN 0.289 nan 8.250 nan 0.000 0.440 24 A N 1.024 123.860 122.820 0.026 0.000 1.930 24 A HA -0.112 4.184 4.320 -0.040 0.000 0.217 24 A C 2.073 179.671 177.584 0.023 0.000 1.175 24 A CA 1.188 53.242 52.037 0.028 0.000 0.627 24 A CB -0.573 18.447 19.000 0.033 0.000 0.815 24 A HN 0.305 nan 8.150 nan 0.000 0.443 25 L N -0.660 120.577 121.223 0.023 0.000 2.042 25 L HA -0.160 4.157 4.340 -0.040 0.000 0.210 25 L C 2.734 179.603 176.870 -0.001 0.000 1.076 25 L CA 1.160 56.008 54.840 0.014 0.000 0.749 25 L CB -0.708 41.364 42.059 0.021 0.000 0.893 25 L HN 0.498 nan 8.230 nan 0.000 0.432 26 G N -1.142 107.665 108.800 0.011 0.000 2.509 26 G HA2 -0.193 3.743 3.960 -0.040 0.000 0.218 26 G HA3 -0.193 3.743 3.960 -0.040 0.000 0.218 26 G C 0.970 175.875 174.900 0.008 0.000 1.124 26 G CA 0.515 45.624 45.100 0.016 0.000 0.776 26 G HN 0.297 nan 8.290 nan 0.000 0.547 27 D N 0.031 120.431 120.400 0.000 0.000 2.339 27 D HA 0.136 4.752 4.640 -0.040 0.000 0.217 27 D C 1.107 177.383 176.300 -0.040 0.000 1.050 27 D CA -0.300 53.697 54.000 -0.006 0.000 0.856 27 D CB 0.367 41.172 40.800 0.009 0.000 0.922 27 D HN 0.268 nan 8.370 nan 0.000 0.518 28 I N 2.455 122.977 120.570 -0.081 0.000 2.775 28 I HA -0.012 4.134 4.170 -0.040 0.000 0.290 28 I C -1.916 174.081 176.117 -0.200 0.000 1.203 28 I CA -1.324 59.841 61.300 -0.225 0.000 1.433 28 I CB 0.312 38.153 38.000 -0.266 0.000 1.354 28 I HN -0.280 nan 8.210 nan 0.000 0.579 29 P HA 0.006 nan 4.420 nan 0.000 0.269 29 P C -0.294 176.954 177.300 -0.087 0.000 1.209 29 P CA 0.017 63.048 63.100 -0.115 0.000 0.776 29 P CB 0.306 31.969 31.700 -0.062 0.000 0.876 30 E N -1.287 118.898 120.200 -0.026 0.000 2.586 30 E HA -0.165 4.161 4.350 -0.040 0.000 0.259 30 E C -0.587 176.014 176.600 0.003 0.000 1.107 30 E CA 0.660 57.061 56.400 0.001 0.000 0.754 30 E CB -1.738 27.968 29.700 0.009 0.000 1.335 30 E HN 0.403 nan 8.360 nan 0.000 0.411 31 S N -0.335 115.367 115.700 0.003 0.000 2.579 31 S HA 0.599 5.045 4.470 -0.040 0.000 0.272 31 S C -0.784 173.857 174.600 0.068 0.000 1.141 31 S CA -0.955 57.235 58.200 -0.017 0.000 0.843 31 S CB 2.017 65.171 63.200 -0.076 0.000 1.122 31 S HN 0.387 nan 8.310 nan 0.000 0.468 32 H N -0.570 118.464 119.070 -0.061 0.000 3.046 32 H HA 0.518 5.051 4.556 -0.040 0.000 0.361 32 H C -1.589 173.706 175.328 -0.056 0.000 1.235 32 H CA -0.882 55.135 56.048 -0.051 0.000 1.146 32 H CB 0.368 30.105 29.762 -0.043 0.000 1.859 32 H HN 0.520 nan 8.280 nan 0.000 0.548 33 I N 2.779 123.354 120.570 0.008 0.000 2.556 33 I HA -0.069 4.077 4.170 -0.040 0.000 0.284 33 I C 1.296 177.407 176.117 -0.011 0.000 1.114 33 I CA -0.127 61.149 61.300 -0.040 0.000 1.418 33 I CB 0.925 38.932 38.000 0.010 0.000 1.394 33 I HN 0.488 nan 8.210 nan 0.000 0.552 34 L N 4.012 125.184 121.223 -0.086 0.000 2.200 34 L HA 0.163 4.479 4.340 -0.040 0.000 0.200 34 L C 0.923 177.791 176.870 -0.003 0.000 1.072 34 L CA 0.820 55.635 54.840 -0.041 0.000 0.787 34 L CB 0.012 42.005 42.059 -0.111 0.000 0.957 34 L HN 0.636 nan 8.230 nan 0.000 0.459 35 T N -1.110 113.440 114.554 -0.006 0.000 2.830 35 T HA 0.537 4.864 4.350 -0.040 0.000 0.322 35 T C -1.723 173.005 174.700 0.047 0.000 1.501 35 T CA -0.401 61.714 62.100 0.025 0.000 1.036 35 T CB 1.766 70.654 68.868 0.034 0.000 1.379 35 T HN -0.263 nan 8.240 nan 0.000 0.493 36 V N 3.471 123.418 119.914 0.056 0.000 2.588 36 V HA 0.626 4.722 4.120 -0.040 0.000 0.304 36 V C 0.584 176.731 176.094 0.089 0.000 1.042 36 V CA -0.835 61.518 62.300 0.089 0.000 0.877 36 V CB 1.837 33.713 31.823 0.088 0.000 0.996 36 V HN 1.103 nan 8.190 nan 0.000 0.425 37 S N 3.666 119.458 115.700 0.154 0.000 2.617 37 S HA 0.369 4.815 4.470 -0.040 0.000 0.259 37 S C 0.463 175.118 174.600 0.092 0.000 1.301 37 S CA -0.410 57.900 58.200 0.183 0.000 0.984 37 S CB 0.815 64.209 63.200 0.324 0.000 0.954 37 S HN 0.682 nan 8.310 nan 0.000 0.572 38 S N 0.661 116.374 115.700 0.022 0.000 2.580 38 S HA 0.307 4.753 4.470 -0.040 0.000 0.266 38 S C -0.405 174.101 174.600 -0.157 0.000 1.354 38 S CA -0.133 57.903 58.200 -0.273 0.000 1.008 38 S CB -0.362 62.560 63.200 -0.463 0.000 0.898 38 S HN 0.494 nan 8.310 nan 0.000 0.555 39 F N 1.336 121.138 119.950 -0.246 0.000 2.404 39 F HA 0.436 4.943 4.527 -0.034 0.000 0.345 39 F C -0.035 175.658 175.800 -0.178 0.000 1.110 39 F CA -1.258 56.667 58.000 -0.125 0.000 1.130 39 F CB -0.212 38.733 39.000 -0.092 0.000 1.129 39 F HN 0.377 nan 8.300 nan 0.000 0.500 40 Y N 1.459 121.991 120.300 0.387 0.000 2.429 40 Y HA 0.519 5.043 4.550 -0.043 0.000 0.342 40 Y C 0.260 176.410 175.900 0.417 0.000 1.004 40 Y CA -1.100 57.205 58.100 0.341 0.000 1.075 40 Y CB 1.766 40.378 38.460 0.253 0.000 1.214 40 Y HN 0.444 nan 8.280 nan 0.000 0.455 41 R N 1.567 122.395 120.500 0.547 0.000 2.294 41 R HA 0.570 4.886 4.340 -0.040 0.000 0.319 41 R C -1.269 175.216 176.300 0.309 0.000 0.984 41 R CA -0.400 55.990 56.100 0.485 0.000 0.861 41 R CB 0.715 31.124 30.300 0.183 0.000 1.104 41 R HN 0.840 nan 8.270 nan 0.000 0.451 42 T N 2.898 117.629 114.554 0.295 0.000 2.890 42 T HA 0.422 4.748 4.350 -0.040 0.000 0.295 42 T C -2.700 172.119 174.700 0.198 0.000 0.993 42 T CA -2.272 59.949 62.100 0.201 0.000 0.979 42 T CB 1.876 70.828 68.868 0.140 0.000 0.967 42 T HN 0.366 nan 8.240 nan 0.000 0.441 43 P HA 0.327 nan 4.420 nan 0.000 0.272 43 P C -2.559 174.829 177.300 0.146 0.000 1.230 43 P CA -1.253 61.910 63.100 0.105 0.000 0.788 43 P CB -0.492 31.245 31.700 0.061 0.000 0.949 44 P HA 0.167 nan 4.420 nan 0.000 0.271 44 P C -0.507 176.856 177.300 0.105 0.000 1.216 44 P CA 0.287 63.486 63.100 0.165 0.000 0.776 44 P CB 0.325 32.089 31.700 0.106 0.000 0.881 45 L N 2.703 123.985 121.223 0.099 0.000 2.556 45 L HA 0.536 4.852 4.340 -0.040 0.000 0.245 45 L C 1.076 177.985 176.870 0.066 0.000 1.174 45 L CA 0.129 55.014 54.840 0.074 0.000 1.117 45 L CB -0.401 41.702 42.059 0.073 0.000 1.409 45 L HN 0.699 nan 8.230 nan 0.000 0.411 46 G N 1.248 110.083 108.800 0.059 0.000 2.563 46 G HA2 0.049 3.986 3.960 -0.040 0.000 0.068 46 G HA3 0.049 3.986 3.960 -0.040 0.000 0.068 46 G C -2.892 172.032 174.900 0.041 0.000 1.001 46 G CA -0.505 44.624 45.100 0.049 0.000 1.188 46 G HN 0.124 nan 8.290 nan 0.000 0.512 47 P HA 0.247 nan 4.420 nan 0.000 0.260 47 P C 0.093 177.407 177.300 0.023 0.000 1.207 47 P CA 0.307 63.424 63.100 0.028 0.000 0.780 47 P CB 0.839 32.556 31.700 0.028 0.000 0.789 48 Q N 2.048 121.857 119.800 0.016 0.000 2.444 48 Q HA -0.067 4.249 4.340 -0.040 0.000 0.206 48 Q C 1.163 177.161 176.000 -0.004 0.000 0.948 48 Q CA 0.654 56.463 55.803 0.009 0.000 0.946 48 Q CB -0.033 28.710 28.738 0.009 0.000 1.027 48 Q HN 0.626 nan 8.270 nan 0.000 0.513 49 D N -0.205 120.192 120.400 -0.004 0.000 2.183 49 D HA -0.161 4.455 4.640 -0.040 0.000 0.203 49 D C 0.094 176.378 176.300 -0.027 0.000 0.969 49 D CA 0.333 54.326 54.000 -0.012 0.000 0.842 49 D CB -0.012 40.784 40.800 -0.008 0.000 0.957 49 D HN 0.206 nan 8.370 nan 0.000 0.484 50 Q N 1.705 121.486 119.800 -0.033 0.000 2.361 50 Q HA 0.251 4.567 4.340 -0.040 0.000 0.276 50 Q C -2.208 173.729 176.000 -0.105 0.000 1.022 50 Q CA -1.281 54.478 55.803 -0.074 0.000 0.898 50 Q CB 0.361 29.052 28.738 -0.078 0.000 1.246 50 Q HN 0.152 nan 8.270 nan 0.000 0.410 51 P HA -0.026 nan 4.420 nan 0.000 0.272 51 P C -0.942 176.250 177.300 -0.180 0.000 1.230 51 P CA -0.260 62.768 63.100 -0.120 0.000 0.788 51 P CB 0.500 32.142 31.700 -0.098 0.000 0.949 52 D N 0.417 120.787 120.400 -0.050 0.000 2.423 52 D HA 0.019 4.636 4.640 -0.040 0.000 0.238 52 D C -0.134 176.199 176.300 0.055 0.000 1.142 52 D CA 0.660 54.681 54.000 0.035 0.000 0.884 52 D CB -0.055 40.800 40.800 0.092 0.000 1.199 52 D HN 0.276 nan 8.370 nan 0.000 0.438 53 Y N 0.419 120.794 120.300 0.126 0.000 2.299 53 Y HA 0.265 4.824 4.550 0.015 0.000 0.326 53 Y C 0.659 176.642 175.900 0.138 0.000 1.164 53 Y CA -0.609 57.523 58.100 0.053 0.000 1.234 53 Y CB 0.856 39.254 38.460 -0.102 0.000 1.219 53 Y HN 0.194 nan 8.280 nan 0.000 0.497 54 L N 4.676 125.937 121.223 0.063 0.000 2.275 54 L HA 0.471 4.787 4.340 -0.040 0.000 0.288 54 L C -1.154 175.702 176.870 -0.025 0.000 1.046 54 L CA -0.393 54.352 54.840 -0.158 0.000 0.805 54 L CB 0.292 41.870 42.059 -0.802 0.000 1.193 54 L HN 0.698 nan 8.230 nan 0.000 0.426 55 N N 4.439 123.215 118.700 0.127 0.000 2.258 55 N HA 0.794 5.510 4.740 -0.040 0.000 0.299 55 N C -1.224 174.462 175.510 0.295 0.000 1.047 55 N CA -0.435 52.724 53.050 0.181 0.000 0.814 55 N CB 2.227 40.858 38.487 0.240 0.000 1.413 55 N HN 0.694 nan 8.380 nan 0.000 0.478 56 A N 0.409 123.370 122.820 0.235 0.000 2.593 56 A HA 0.928 5.225 4.320 -0.040 0.000 0.290 56 A C -1.510 176.215 177.584 0.234 0.000 1.126 56 A CA -0.671 51.556 52.037 0.316 0.000 0.695 56 A CB 1.521 20.724 19.000 0.338 0.000 1.290 56 A HN 0.655 nan 8.150 nan 0.000 0.414 57 A N -0.111 122.857 122.820 0.247 0.000 2.386 57 A HA 0.751 5.047 4.320 -0.040 0.000 0.311 57 A C -1.185 176.514 177.584 0.192 0.000 1.068 57 A CA -0.507 51.648 52.037 0.197 0.000 0.743 57 A CB 1.469 20.579 19.000 0.184 0.000 1.258 57 A HN 1.467 nan 8.150 nan 0.000 0.429 58 V N 1.075 121.088 119.914 0.166 0.000 2.588 58 V HA 0.703 4.799 4.120 -0.040 0.000 0.304 58 V C 0.339 176.473 176.094 0.068 0.000 1.042 58 V CA -0.427 61.941 62.300 0.112 0.000 0.877 58 V CB 1.694 33.560 31.823 0.073 0.000 0.996 58 V HN 1.287 nan 8.190 nan 0.000 0.425 59 A N 4.875 127.687 122.820 -0.014 0.000 2.260 59 A HA 0.819 5.115 4.320 -0.040 0.000 0.308 59 A C -0.950 176.478 177.584 -0.260 0.000 1.254 59 A CA -0.294 51.577 52.037 -0.277 0.000 0.874 59 A CB 0.578 19.431 19.000 -0.245 0.000 1.153 59 A HN 0.831 nan 8.150 nan 0.000 0.527 60 L N 2.121 123.147 121.223 -0.329 0.000 2.343 60 L HA 0.574 4.890 4.340 -0.040 0.000 0.278 60 L C -0.205 176.446 176.870 -0.365 0.000 0.996 60 L CA -0.388 54.284 54.840 -0.280 0.000 0.831 60 L CB 1.769 43.726 42.059 -0.170 0.000 1.232 60 L HN 0.744 nan 8.230 nan 0.000 0.413 61 E N 2.975 122.898 120.200 -0.462 0.000 2.290 61 E HA 0.498 4.824 4.350 -0.040 0.000 0.277 61 E C -0.943 175.462 176.600 -0.324 0.000 1.035 61 E CA 0.213 56.341 56.400 -0.454 0.000 0.873 61 E CB 0.948 30.267 29.700 -0.634 0.000 1.029 61 E HN 0.607 nan 8.360 nan 0.000 0.419 62 T N 2.180 116.599 114.554 -0.226 0.000 2.923 62 T HA 0.346 4.672 4.350 -0.040 0.000 0.311 62 T C 0.035 174.703 174.700 -0.054 0.000 1.183 62 T CA -0.054 61.981 62.100 -0.109 0.000 1.020 62 T CB 0.811 69.646 68.868 -0.055 0.000 1.165 62 T HN 0.405 nan 8.240 nan 0.000 0.482 63 S N 3.235 118.939 115.700 0.006 0.000 2.540 63 S HA 0.375 4.821 4.470 -0.040 0.000 0.218 63 S C 0.703 175.357 174.600 0.089 0.000 0.977 63 S CA -0.476 57.748 58.200 0.039 0.000 0.918 63 S CB -0.412 62.806 63.200 0.030 0.000 0.806 63 S HN 0.615 nan 8.310 nan 0.000 0.496 64 L N 2.134 123.424 121.223 0.112 0.000 2.467 64 L HA 0.465 4.781 4.340 -0.040 0.000 0.270 64 L C 0.965 177.959 176.870 0.207 0.000 1.205 64 L CA -0.491 54.432 54.840 0.139 0.000 0.828 64 L CB 0.186 42.325 42.059 0.134 0.000 1.101 64 L HN 0.291 nan 8.230 nan 0.000 0.479 65 A N 3.305 126.187 122.820 0.105 0.000 2.386 65 A HA 0.297 4.593 4.320 -0.040 0.000 0.248 65 A C -1.628 175.864 177.584 -0.153 0.000 1.082 65 A CA -1.107 50.934 52.037 0.008 0.000 0.789 65 A CB -0.008 18.980 19.000 -0.020 0.000 1.025 65 A HN 0.598 nan 8.150 nan 0.000 0.490 66 P HA -0.224 nan 4.420 nan 0.000 0.216 66 P C 1.362 178.481 177.300 -0.303 0.000 1.153 66 P CA 1.775 64.375 63.100 -0.833 0.000 0.858 66 P CB 0.078 31.208 31.700 -0.950 0.000 0.789 67 E N 0.709 120.792 120.200 -0.196 0.000 2.208 67 E HA -0.199 4.127 4.350 -0.040 0.000 0.193 67 E C 1.566 178.139 176.600 -0.046 0.000 0.988 67 E CA 1.275 57.615 56.400 -0.099 0.000 0.828 67 E CB -0.843 28.808 29.700 -0.081 0.000 0.763 67 E HN 0.343 nan 8.360 nan 0.000 0.478 68 E N 0.602 120.790 120.200 -0.021 0.000 2.072 68 E HA -0.126 4.200 4.350 -0.040 0.000 0.191 68 E C 2.174 178.862 176.600 0.146 0.000 0.985 68 E CA 0.901 57.331 56.400 0.050 0.000 0.801 68 E CB -0.172 29.578 29.700 0.083 0.000 0.750 68 E HN 0.140 nan 8.360 nan 0.000 0.452 69 L N 1.185 122.484 121.223 0.126 0.000 2.046 69 L HA -0.157 4.160 4.340 -0.040 0.000 0.208 69 L C 2.194 179.145 176.870 0.135 0.000 1.077 69 L CA 1.334 56.277 54.840 0.172 0.000 0.747 69 L CB -0.500 41.667 42.059 0.182 0.000 0.896 69 L HN 0.129 nan 8.230 nan 0.000 0.432 70 L N 0.055 121.313 121.223 0.057 0.000 2.042 70 L HA -0.224 4.092 4.340 -0.040 0.000 0.210 70 L C 2.229 179.113 176.870 0.024 0.000 1.076 70 L CA 1.700 56.563 54.840 0.038 0.000 0.749 70 L CB -1.020 41.039 42.059 0.001 0.000 0.893 70 L HN 0.377 nan 8.230 nan 0.000 0.432 71 N N -0.836 117.858 118.700 -0.010 0.000 2.094 71 N HA -0.218 4.498 4.740 -0.040 0.000 0.191 71 N C 1.875 177.323 175.510 -0.103 0.000 1.023 71 N CA 1.711 54.710 53.050 -0.084 0.000 0.857 71 N CB -0.537 37.856 38.487 -0.156 0.000 1.013 71 N HN 0.549 nan 8.380 nan 0.000 0.426 72 H N 0.124 119.200 119.070 0.011 0.000 2.357 72 H HA -0.020 4.511 4.556 -0.040 0.000 0.301 72 H C 2.078 177.416 175.328 0.017 0.000 1.082 72 H CA 1.917 57.974 56.048 0.015 0.000 1.342 72 H CB -0.369 29.406 29.762 0.021 0.000 1.389 72 H HN 0.429 nan 8.280 nan 0.000 0.511 73 T N -0.683 113.958 114.554 0.144 0.000 2.821 73 T HA -0.139 4.187 4.350 -0.040 0.000 0.267 73 T C 1.919 176.654 174.700 0.058 0.000 1.046 73 T CA 1.067 63.223 62.100 0.093 0.000 1.139 73 T CB -0.176 68.746 68.868 0.090 0.000 0.871 73 T HN 0.333 nan 8.240 nan 0.000 0.454 74 Q N 0.443 120.266 119.800 0.038 0.000 2.123 74 Q HA 0.016 4.332 4.340 -0.040 0.000 0.199 74 Q C 2.592 178.593 176.000 0.001 0.000 0.966 74 Q CA 1.013 56.825 55.803 0.015 0.000 0.845 74 Q CB -0.181 28.556 28.738 -0.001 0.000 0.907 74 Q HN 0.580 nan 8.270 nan 0.000 0.439 75 R N 1.010 121.506 120.500 -0.007 0.000 2.073 75 R HA -0.146 4.170 4.340 -0.040 0.000 0.234 75 R C 2.068 178.372 176.300 0.007 0.000 1.134 75 R CA 1.300 57.392 56.100 -0.014 0.000 0.952 75 R CB -0.228 30.054 30.300 -0.030 0.000 0.850 75 R HN 0.216 nan 8.270 nan 0.000 0.433 76 I N 0.988 121.578 120.570 0.034 0.000 2.226 76 I HA -0.251 3.895 4.170 -0.040 0.000 0.245 76 I C 2.134 178.262 176.117 0.020 0.000 1.100 76 I CA 1.528 62.849 61.300 0.034 0.000 1.374 76 I CB -0.329 37.700 38.000 0.050 0.000 1.057 76 I HN 0.326 nan 8.210 nan 0.000 0.413 77 E N 0.758 120.971 120.200 0.020 0.000 2.118 77 E HA -0.223 4.103 4.350 -0.040 0.000 0.195 77 E C 2.307 178.906 176.600 -0.001 0.000 0.992 77 E CA 1.202 57.611 56.400 0.015 0.000 0.804 77 E CB -0.127 29.586 29.700 0.021 0.000 0.741 77 E HN 0.497 nan 8.360 nan 0.000 0.458 78 L N 0.414 121.627 121.223 -0.016 0.000 2.156 78 L HA -0.182 4.135 4.340 -0.040 0.000 0.208 78 L C 2.370 179.201 176.870 -0.065 0.000 1.095 78 L CA 1.077 55.890 54.840 -0.044 0.000 0.770 78 L CB -0.120 41.909 42.059 -0.050 0.000 0.914 78 L HN 0.121 nan 8.230 nan 0.000 0.439 79 Q N -1.051 118.725 119.800 -0.041 0.000 2.250 79 Q HA -0.047 4.269 4.340 -0.040 0.000 0.200 79 Q C 1.487 177.477 176.000 -0.017 0.000 0.941 79 Q CA 0.703 56.480 55.803 -0.043 0.000 0.872 79 Q CB 0.397 29.124 28.738 -0.020 0.000 0.965 79 Q HN 0.443 nan 8.270 nan 0.000 0.480 80 Q N -1.344 118.460 119.800 0.007 0.000 2.185 80 Q HA 0.171 4.488 4.340 -0.040 0.000 0.234 80 Q C 1.399 177.424 176.000 0.042 0.000 0.819 80 Q CA 0.502 56.325 55.803 0.033 0.000 0.961 80 Q CB 0.986 29.741 28.738 0.027 0.000 1.140 80 Q HN 0.310 nan 8.270 nan 0.000 0.492 81 G N 1.084 109.902 108.800 0.030 0.000 2.920 81 G HA2 0.020 3.956 3.960 -0.040 0.000 0.208 81 G HA3 0.020 3.956 3.960 -0.040 0.000 0.208 81 G C 0.539 175.476 174.900 0.062 0.000 1.159 81 G CA -0.081 45.040 45.100 0.035 0.000 0.784 81 G HN -0.010 nan 8.290 nan 0.000 0.535 82 R N -0.668 119.893 120.500 0.102 0.000 2.750 82 R HA 0.603 4.919 4.340 -0.040 0.000 0.281 82 R C -1.641 174.868 176.300 0.349 0.000 0.972 82 R CA -0.673 55.541 56.100 0.191 0.000 0.912 82 R CB 2.833 33.241 30.300 0.181 0.000 1.187 82 R HN -0.043 nan 8.270 nan 0.000 0.464 83 V N 2.066 122.150 119.914 0.283 0.000 2.604 83 V HA 0.439 4.536 4.120 -0.040 0.000 0.305 83 V C -0.129 175.942 176.094 -0.037 0.000 1.043 83 V CA -0.953 61.437 62.300 0.151 0.000 0.888 83 V CB 1.935 33.782 31.823 0.041 0.000 0.995 83 V HN 0.637 nan 8.190 nan 0.000 0.429 84 R N 3.724 123.922 120.500 -0.505 0.000 2.297 84 R HA 0.504 4.820 4.340 -0.040 0.000 0.308 84 R C -0.862 175.199 176.300 -0.399 0.000 1.029 84 R CA -0.525 55.108 56.100 -0.778 0.000 0.929 84 R CB 0.667 29.999 30.300 -1.612 0.000 1.046 84 R HN 0.537 nan 8.270 nan 0.000 0.461 85 K N 3.380 123.616 120.400 -0.273 0.000 2.397 85 K HA 0.418 4.714 4.320 -0.040 0.000 0.253 85 K C 0.171 176.678 176.600 -0.156 0.000 0.932 85 K CA 0.109 56.291 56.287 -0.175 0.000 0.795 85 K CB 1.819 34.257 32.500 -0.104 0.000 1.159 85 K HN 0.827 nan 8.250 nan 0.000 0.424 86 A N 2.686 125.426 122.820 -0.134 0.000 5.175 86 A HA -0.305 3.991 4.320 -0.040 0.000 0.332 86 A C 1.108 178.619 177.584 -0.121 0.000 1.800 86 A CA 1.872 53.847 52.037 -0.104 0.000 0.707 86 A CB -1.223 17.735 19.000 -0.070 0.000 1.405 86 A HN 0.831 nan 8.150 nan 0.000 0.388 87 E N 1.800 121.947 120.200 -0.089 0.000 2.481 87 E HA 0.119 4.445 4.350 -0.040 0.000 0.198 87 E C 0.553 177.114 176.600 -0.065 0.000 1.027 87 E CA 0.729 57.087 56.400 -0.070 0.000 0.900 87 E CB -0.012 29.668 29.700 -0.033 0.000 0.993 87 E HN 0.986 nan 8.360 nan 0.000 0.482 88 R N -0.630 119.814 120.500 -0.092 0.000 2.686 88 R HA 0.497 4.813 4.340 -0.040 0.000 0.283 88 R C -1.453 174.795 176.300 -0.086 0.000 0.978 88 R CA -0.887 55.192 56.100 -0.035 0.000 0.897 88 R CB 0.484 30.793 30.300 0.015 0.000 1.192 88 R HN -0.139 nan 8.270 nan 0.000 0.457 89 W N 2.032 123.331 121.300 -0.001 0.000 2.266 89 W HA 0.368 5.002 4.660 -0.043 0.000 0.317 89 W C 1.052 177.570 176.519 -0.001 0.000 1.310 89 W CA 0.495 57.839 57.345 -0.001 0.000 1.207 89 W CB 1.239 30.699 29.460 -0.000 0.000 1.199 89 W HN 0.871 nan 8.180 nan 0.000 0.544 90 G N 4.327 113.262 108.800 0.225 0.000 2.616 90 G HA2 0.451 4.387 3.960 -0.040 0.000 0.268 90 G HA3 0.451 4.387 3.960 -0.040 0.000 0.268 90 G C -2.198 172.792 174.900 0.151 0.000 1.213 90 G CA -1.092 44.091 45.100 0.139 0.000 0.926 90 G HN 0.255 nan 8.290 nan 0.000 0.523 91 P HA 0.213 nan 4.420 nan 0.000 0.279 91 P C -0.270 177.072 177.300 0.071 0.000 1.282 91 P CA -0.806 62.339 63.100 0.074 0.000 0.788 91 P CB 0.861 32.593 31.700 0.055 0.000 1.139 92 R N 0.111 120.644 120.500 0.054 0.000 2.502 92 R HA 0.092 4.408 4.340 -0.040 0.000 0.292 92 R C 0.603 176.935 176.300 0.053 0.000 0.998 92 R CA 0.904 57.034 56.100 0.049 0.000 1.056 92 R CB -0.252 30.072 30.300 0.039 0.000 0.939 92 R HN 0.574 nan 8.270 nan 0.000 0.411 93 T N 1.559 116.143 114.554 0.049 0.000 3.043 93 T HA 0.135 4.461 4.350 -0.040 0.000 0.272 93 T C 0.058 174.779 174.700 0.036 0.000 0.990 93 T CA -0.485 61.640 62.100 0.042 0.000 0.897 93 T CB 0.300 69.183 68.868 0.025 0.000 1.111 93 T HN 0.345 nan 8.240 nan 0.000 0.529 94 L N 2.133 123.375 121.223 0.033 0.000 2.307 94 L HA 0.797 5.114 4.340 -0.040 0.000 0.284 94 L C -1.682 175.210 176.870 0.037 0.000 1.023 94 L CA -0.453 54.400 54.840 0.022 0.000 0.810 94 L CB 1.804 43.870 42.059 0.011 0.000 1.231 94 L HN 0.042 nan 8.230 nan 0.000 0.423 95 D N 4.307 124.731 120.400 0.041 0.000 2.481 95 D HA 0.439 5.056 4.640 -0.040 0.000 0.246 95 D C -1.463 174.872 176.300 0.059 0.000 1.109 95 D CA -0.088 53.947 54.000 0.057 0.000 0.845 95 D CB 1.057 41.898 40.800 0.068 0.000 1.160 95 D HN 0.537 nan 8.370 nan 0.000 0.534 96 L N 3.611 124.874 121.223 0.067 0.000 2.295 96 L HA 0.471 4.787 4.340 -0.040 0.000 0.281 96 L C -0.716 176.214 176.870 0.100 0.000 1.018 96 L CA -0.833 54.051 54.840 0.074 0.000 0.841 96 L CB 1.362 43.460 42.059 0.065 0.000 1.218 96 L HN 0.280 nan 8.230 nan 0.000 0.424 97 D N 3.696 124.165 120.400 0.114 0.000 2.256 97 D HA 0.454 5.070 4.640 -0.040 0.000 0.246 97 D C -0.040 176.357 176.300 0.163 0.000 1.042 97 D CA -0.229 53.869 54.000 0.164 0.000 0.841 97 D CB 2.732 43.645 40.800 0.187 0.000 1.223 97 D HN 0.257 nan 8.370 nan 0.000 0.470 98 I N 3.092 123.777 120.570 0.192 0.000 2.363 98 I HA 0.083 4.230 4.170 -0.040 0.000 0.292 98 I C 1.665 177.921 176.117 0.231 0.000 1.075 98 I CA -0.065 61.353 61.300 0.196 0.000 1.333 98 I CB 0.649 38.760 38.000 0.185 0.000 1.415 98 I HN 0.289 nan 8.210 nan 0.000 0.502 99 M N 5.712 125.433 119.600 0.203 0.000 2.134 99 M HA 0.132 4.589 4.480 -0.040 0.000 0.262 99 M C 0.245 176.672 176.300 0.211 0.000 1.076 99 M CA 1.475 56.891 55.300 0.194 0.000 1.143 99 M CB 0.267 32.932 32.600 0.108 0.000 1.346 99 M HN 0.408 nan 8.290 nan 0.000 0.421 100 L N -1.492 119.863 121.223 0.220 0.000 2.393 100 L HA 0.440 4.756 4.340 -0.040 0.000 0.260 100 L C -1.523 175.508 176.870 0.267 0.000 1.002 100 L CA -0.671 54.298 54.840 0.214 0.000 0.818 100 L CB 2.773 44.911 42.059 0.131 0.000 1.369 100 L HN -0.050 nan 8.230 nan 0.000 0.412 101 F N 1.787 121.786 119.950 0.081 0.000 2.676 101 F HA 0.608 5.111 4.527 -0.041 0.000 0.371 101 F C 0.778 176.597 175.800 0.032 0.000 1.141 101 F CA 0.293 58.318 58.000 0.043 0.000 1.133 101 F CB 0.853 39.876 39.000 0.039 0.000 1.376 101 F HN 0.674 nan 8.300 nan 0.000 0.491 102 G N 4.721 113.395 108.800 -0.210 0.000 2.614 102 G HA2 -0.436 3.500 3.960 -0.040 0.000 0.303 102 G HA3 -0.436 3.500 3.960 -0.040 0.000 0.303 102 G C 0.353 175.264 174.900 0.019 0.000 1.270 102 G CA 0.678 45.707 45.100 -0.119 0.000 0.988 102 G HN 0.730 nan 8.290 nan 0.000 0.551 103 N N 2.121 120.845 118.700 0.040 0.000 2.321 103 N HA 0.239 4.956 4.740 -0.040 0.000 0.242 103 N C -0.007 175.561 175.510 0.097 0.000 1.141 103 N CA 0.448 53.534 53.050 0.061 0.000 0.864 103 N CB 0.054 38.565 38.487 0.040 0.000 1.100 103 N HN 0.601 nan 8.380 nan 0.000 0.510 104 E N -0.467 119.821 120.200 0.147 0.000 2.266 104 E HA 0.264 4.590 4.350 -0.040 0.000 0.277 104 E C -0.612 176.071 176.600 0.140 0.000 1.018 104 E CA -0.700 55.795 56.400 0.158 0.000 0.840 104 E CB 2.202 32.042 29.700 0.234 0.000 1.082 104 E HN -0.102 nan 8.360 nan 0.000 0.395 105 V N 4.431 124.405 119.914 0.101 0.000 2.370 105 V HA 0.370 4.467 4.120 -0.040 0.000 0.283 105 V C -0.108 176.020 176.094 0.057 0.000 1.023 105 V CA -0.455 61.896 62.300 0.085 0.000 0.857 105 V CB 0.719 32.584 31.823 0.070 0.000 0.985 105 V HN 0.517 nan 8.190 nan 0.000 0.443 106 I N 4.880 125.479 120.570 0.049 0.000 2.498 106 I HA 0.490 4.637 4.170 -0.040 0.000 0.290 106 I C -0.633 175.490 176.117 0.010 0.000 1.032 106 I CA -0.541 60.767 61.300 0.013 0.000 1.073 106 I CB 2.103 40.092 38.000 -0.020 0.000 1.251 106 I HN 0.817 nan 8.210 nan 0.000 0.426 107 N N 2.421 121.119 118.700 -0.003 0.000 2.687 107 N HA 0.197 4.913 4.740 -0.040 0.000 0.275 107 N C -0.466 175.032 175.510 -0.020 0.000 1.789 107 N CA -0.714 52.332 53.050 -0.008 0.000 0.806 107 N CB 0.811 39.298 38.487 0.000 0.000 1.256 107 N HN 0.593 nan 8.380 nan 0.000 0.500 108 T N -3.027 111.510 114.554 -0.028 0.000 2.910 108 T HA 0.398 4.724 4.350 -0.040 0.000 0.279 108 T C 0.914 175.591 174.700 -0.038 0.000 0.989 108 T CA -0.446 61.635 62.100 -0.033 0.000 0.968 108 T CB 1.289 70.134 68.868 -0.037 0.000 1.135 108 T HN 0.029 nan 8.240 nan 0.000 0.562 109 E N -0.168 120.010 120.200 -0.038 0.000 2.153 109 E HA -0.056 4.270 4.350 -0.040 0.000 0.194 109 E C 2.309 178.881 176.600 -0.046 0.000 0.988 109 E CA 1.221 57.596 56.400 -0.041 0.000 0.811 109 E CB -0.104 29.574 29.700 -0.036 0.000 0.746 109 E HN 0.505 nan 8.360 nan 0.000 0.466 110 R N -0.815 119.660 120.500 -0.043 0.000 2.189 110 R HA 0.204 4.520 4.340 -0.040 0.000 0.203 110 R C -0.210 176.067 176.300 -0.039 0.000 1.012 110 R CA 0.121 56.196 56.100 -0.041 0.000 1.015 110 R CB 0.419 30.696 30.300 -0.038 0.000 0.938 110 R HN 0.020 nan 8.270 nan 0.000 0.472 111 L N 0.602 121.800 121.223 -0.041 0.000 2.439 111 L HA 0.325 4.641 4.340 -0.040 0.000 0.270 111 L C -1.309 175.547 176.870 -0.024 0.000 0.972 111 L CA -0.073 54.748 54.840 -0.031 0.000 0.836 111 L CB 2.388 44.419 42.059 -0.046 0.000 1.255 111 L HN -0.182 nan 8.230 nan 0.000 0.404 112 T N 4.147 118.695 114.554 -0.011 0.000 2.809 112 T HA 0.725 5.051 4.350 -0.040 0.000 0.296 112 T C -0.888 173.847 174.700 0.059 0.000 1.015 112 T CA -0.367 61.738 62.100 0.009 0.000 0.954 112 T CB 1.120 69.979 68.868 -0.016 0.000 0.950 112 T HN 0.264 nan 8.240 nan 0.000 0.450 113 V N 6.234 126.195 119.914 0.078 0.000 2.686 113 V HA 0.415 4.511 4.120 -0.040 0.000 0.306 113 V C -2.420 173.758 176.094 0.139 0.000 1.065 113 V CA -2.369 60.010 62.300 0.131 0.000 0.894 113 V CB 2.159 34.062 31.823 0.134 0.000 1.004 113 V HN 0.596 nan 8.190 nan 0.000 0.424 114 P HA 0.018 nan 4.420 nan 0.000 0.268 114 P C -0.092 177.343 177.300 0.225 0.000 1.208 114 P CA 0.011 63.256 63.100 0.240 0.000 0.777 114 P CB 0.209 32.109 31.700 0.334 0.000 0.875 115 H N 2.945 122.107 119.070 0.153 0.000 3.140 115 H HA -0.153 4.379 4.556 -0.040 0.000 0.316 115 H C 0.850 176.243 175.328 0.109 0.000 0.986 115 H CA 0.543 56.678 56.048 0.146 0.000 1.397 115 H CB 0.379 30.200 29.762 0.098 0.000 1.377 115 H HN 0.511 nan 8.280 nan 0.000 0.585 116 Y N 3.249 123.361 120.300 -0.312 0.000 2.403 116 Y HA -0.089 4.436 4.550 -0.042 0.000 0.291 116 Y C 0.944 176.832 175.900 -0.020 0.000 1.143 116 Y CA 1.371 59.385 58.100 -0.144 0.000 1.257 116 Y CB 0.037 38.382 38.460 -0.191 0.000 0.984 116 Y HN 0.541 nan 8.280 nan 0.000 0.550 117 D N -0.532 119.486 120.400 -0.638 0.000 2.520 117 D HA 0.042 4.658 4.640 -0.040 0.000 0.223 117 D C 1.852 178.023 176.300 -0.215 0.000 1.186 117 D CA 0.471 54.149 54.000 -0.536 0.000 0.821 117 D CB -0.201 40.037 40.800 -0.938 0.000 1.072 117 D HN 0.429 nan 8.370 nan 0.000 0.518 118 M N -0.604 118.981 119.600 -0.023 0.000 2.202 118 M HA -0.086 4.371 4.480 -0.040 0.000 0.262 118 M C 1.318 177.500 176.300 -0.197 0.000 1.063 118 M CA 1.309 56.500 55.300 -0.182 0.000 1.097 118 M CB -0.364 32.189 32.600 -0.079 0.000 1.382 118 M HN -0.190 nan 8.290 nan 0.000 0.413 119 K N 0.597 120.918 120.400 -0.132 0.000 2.362 119 K HA 0.004 4.300 4.320 -0.040 0.000 0.200 119 K C 0.974 177.565 176.600 -0.015 0.000 1.046 119 K CA 0.748 56.973 56.287 -0.104 0.000 0.952 119 K CB -0.286 32.119 32.500 -0.158 0.000 0.753 119 K HN 0.503 nan 8.250 nan 0.000 0.466 120 N N 0.900 119.538 118.700 -0.103 0.000 2.336 120 N HA 0.014 4.730 4.740 -0.040 0.000 0.189 120 N C -0.410 174.872 175.510 -0.379 0.000 1.113 120 N CA 0.331 53.353 53.050 -0.046 0.000 0.858 120 N CB 0.541 38.989 38.487 -0.064 0.000 0.970 120 N HN 0.083 nan 8.380 nan 0.000 0.471 121 R N -0.316 119.790 120.500 -0.656 0.000 2.358 121 R HA 0.308 4.624 4.340 -0.040 0.000 0.309 121 R C 1.165 176.818 176.300 -1.078 0.000 1.026 121 R CA -0.374 55.122 56.100 -1.008 0.000 0.909 121 R CB 1.091 30.594 30.300 -1.328 0.000 1.153 121 R HN -0.074 nan 8.270 nan 0.000 0.515 122 G N 2.584 110.687 108.800 -1.161 0.000 2.475 122 G HA2 -0.308 3.628 3.960 -0.040 0.000 0.220 122 G HA3 -0.308 3.628 3.960 -0.040 0.000 0.220 122 G C 1.101 175.885 174.900 -0.192 0.000 1.125 122 G CA 0.772 45.517 45.100 -0.592 0.000 0.755 122 G HN 0.671 nan 8.290 nan 0.000 0.565 123 F N -0.574 119.282 119.950 -0.157 0.000 2.451 123 F HA 0.305 4.817 4.527 -0.025 0.000 0.299 123 F C 2.328 178.084 175.800 -0.073 0.000 1.101 123 F CA 0.575 58.533 58.000 -0.071 0.000 1.436 123 F CB -0.233 38.728 39.000 -0.065 0.000 1.074 123 F HN 0.080 nan 8.300 nan 0.000 0.553 124 M N 0.069 119.396 119.600 -0.455 0.000 2.412 124 M HA 0.094 4.550 4.480 -0.040 0.000 0.263 124 M C 2.169 178.368 176.300 -0.169 0.000 1.122 124 M CA 0.936 56.078 55.300 -0.264 0.000 1.179 124 M CB -0.308 32.040 32.600 -0.421 0.000 1.335 124 M HN 0.224 nan 8.290 nan 0.000 0.465 125 L N -1.347 119.728 121.223 -0.247 0.000 2.056 125 L HA -0.171 4.145 4.340 -0.040 0.000 0.207 125 L C 2.193 178.976 176.870 -0.146 0.000 1.078 125 L CA 1.580 56.297 54.840 -0.205 0.000 0.749 125 L CB -0.564 41.321 42.059 -0.289 0.000 0.901 125 L HN 0.399 nan 8.230 nan 0.000 0.433 126 W N 0.484 121.713 121.300 -0.120 0.000 2.379 126 W HA -0.094 4.541 4.660 -0.041 0.000 0.307 126 W C -0.286 176.155 176.519 -0.129 0.000 1.200 126 W CA 0.572 57.848 57.345 -0.115 0.000 1.297 126 W CB -1.428 27.898 29.460 -0.223 0.000 1.140 126 W HN 0.088 nan 8.180 nan 0.000 0.507 127 P HA -0.187 nan 4.420 nan 0.000 0.217 127 P C 1.668 179.064 177.300 0.160 0.000 1.150 127 P CA 1.241 64.410 63.100 0.115 0.000 0.832 127 P CB -0.222 31.599 31.700 0.202 0.000 0.787 128 L N -1.321 119.951 121.223 0.082 0.000 2.046 128 L HA -0.105 4.211 4.340 -0.040 0.000 0.208 128 L C 2.197 179.073 176.870 0.011 0.000 1.077 128 L CA 1.725 56.564 54.840 -0.003 0.000 0.747 128 L CB -1.480 40.518 42.059 -0.102 0.000 0.896 128 L HN -0.142 nan 8.230 nan 0.000 0.432 129 F N 0.598 120.500 119.950 -0.080 0.000 2.216 129 F HA -0.210 4.293 4.527 -0.041 0.000 0.300 129 F C 2.480 178.306 175.800 0.043 0.000 1.085 129 F CA 1.901 59.861 58.000 -0.066 0.000 1.326 129 F CB -0.279 38.634 39.000 -0.145 0.000 1.027 129 F HN 0.384 nan 8.300 nan 0.000 0.497 130 E N 0.691 120.969 120.200 0.131 0.000 2.110 130 E HA -0.235 4.092 4.350 -0.040 0.000 0.193 130 E C 2.078 178.671 176.600 -0.012 0.000 0.988 130 E CA 1.961 58.414 56.400 0.088 0.000 0.804 130 E CB -0.381 29.479 29.700 0.267 0.000 0.745 130 E HN 0.683 nan 8.360 nan 0.000 0.458 131 I N -3.447 117.131 120.570 0.013 0.000 3.941 131 I HA 0.357 4.503 4.170 -0.040 0.000 0.321 131 I C 0.770 176.873 176.117 -0.024 0.000 1.284 131 I CA 0.212 61.526 61.300 0.023 0.000 1.226 131 I CB 0.889 38.955 38.000 0.110 0.000 1.045 131 I HN 0.022 nan 8.210 nan 0.000 0.420 132 A N 2.354 125.097 122.820 -0.128 0.000 3.453 132 A HA 0.492 4.788 4.320 -0.040 0.000 0.262 132 A C -1.946 175.499 177.584 -0.232 0.000 1.026 132 A CA -0.734 51.199 52.037 -0.173 0.000 0.938 132 A CB -0.192 18.618 19.000 -0.316 0.000 1.246 132 A HN 0.104 nan 8.150 nan 0.000 0.546 133 P HA -0.144 nan 4.420 nan 0.000 0.220 133 P C 0.466 177.691 177.300 -0.125 0.000 1.148 133 P CA 1.286 64.075 63.100 -0.519 0.000 0.803 133 P CB 0.393 31.691 31.700 -0.669 0.000 0.782 134 E N -0.429 119.711 120.200 -0.100 0.000 2.444 134 E HA 0.117 4.443 4.350 -0.040 0.000 0.191 134 E C 0.782 177.355 176.600 -0.044 0.000 1.041 134 E CA -0.650 55.727 56.400 -0.038 0.000 0.883 134 E CB -0.485 29.193 29.700 -0.037 0.000 1.024 134 E HN 0.324 nan 8.360 nan 0.000 0.470 135 L N 1.558 122.727 121.223 -0.091 0.000 2.540 135 L HA -0.009 4.307 4.340 -0.040 0.000 0.276 135 L C -0.449 176.349 176.870 -0.119 0.000 1.212 135 L CA 0.015 54.756 54.840 -0.166 0.000 0.893 135 L CB 0.523 42.379 42.059 -0.339 0.000 1.138 135 L HN -0.241 nan 8.230 nan 0.000 0.491 136 V N 5.586 125.435 119.914 -0.109 0.000 2.459 136 V HA 0.354 4.450 4.120 -0.040 0.000 0.295 136 V C -0.009 176.051 176.094 -0.057 0.000 1.029 136 V CA -0.600 61.694 62.300 -0.010 0.000 0.874 136 V CB 1.390 33.227 31.823 0.023 0.000 0.985 136 V HN 0.491 nan 8.190 nan 0.000 0.438 137 F N 4.708 124.653 119.950 -0.008 0.000 2.403 137 F HA 0.321 4.823 4.527 -0.041 0.000 0.320 137 F C -1.013 174.797 175.800 0.017 0.000 1.176 137 F CA -1.538 56.465 58.000 0.005 0.000 1.206 137 F CB 0.265 39.264 39.000 -0.001 0.000 1.235 137 F HN 0.346 nan 8.300 nan 0.000 0.565 138 P HA -0.191 nan 4.420 nan 0.000 0.216 138 P C 0.741 178.109 177.300 0.114 0.000 1.150 138 P CA 1.675 64.855 63.100 0.133 0.000 0.843 138 P CB -0.027 31.752 31.700 0.131 0.000 0.787 139 D N -2.156 118.321 120.400 0.128 0.000 2.340 139 D HA 0.072 4.688 4.640 -0.040 0.000 0.220 139 D C 1.402 177.741 176.300 0.065 0.000 1.039 139 D CA 0.674 54.719 54.000 0.075 0.000 0.866 139 D CB -0.753 40.074 40.800 0.045 0.000 0.913 139 D HN 0.253 nan 8.370 nan 0.000 0.523 140 G N 0.075 108.932 108.800 0.095 0.000 2.194 140 G HA2 -0.271 3.666 3.960 -0.040 0.000 0.236 140 G HA3 -0.271 3.666 3.960 -0.040 0.000 0.236 140 G C 0.013 174.961 174.900 0.080 0.000 0.987 140 G CA -0.014 45.131 45.100 0.074 0.000 0.635 140 G HN 0.455 nan 8.290 nan 0.000 0.520 141 E N 0.347 120.599 120.200 0.087 0.000 2.418 141 E HA 0.493 4.819 4.350 -0.040 0.000 0.261 141 E C 0.589 177.318 176.600 0.215 0.000 1.070 141 E CA 0.394 56.827 56.400 0.055 0.000 0.931 141 E CB 0.394 30.017 29.700 -0.129 0.000 0.954 141 E HN 0.441 nan 8.360 nan 0.000 0.439 142 M N 2.576 122.268 119.600 0.153 0.000 2.383 142 M HA 0.131 4.588 4.480 -0.040 0.000 0.325 142 M C 0.524 176.953 176.300 0.215 0.000 1.092 142 M CA -0.668 54.745 55.300 0.189 0.000 0.961 142 M CB 1.772 34.420 32.600 0.081 0.000 1.672 142 M HN 0.482 nan 8.290 nan 0.000 0.438 143 L N 3.355 124.744 121.223 0.277 0.000 2.043 143 L HA -0.176 4.140 4.340 -0.040 0.000 0.212 143 L C 2.436 179.334 176.870 0.046 0.000 1.075 143 L CA 2.200 57.181 54.840 0.236 0.000 0.752 143 L CB -0.650 41.488 42.059 0.132 0.000 0.891 143 L HN 0.833 nan 8.230 nan 0.000 0.432 144 R N -0.814 119.728 120.500 0.069 0.000 2.105 144 R HA -0.241 4.075 4.340 -0.040 0.000 0.239 144 R C 2.353 178.608 176.300 -0.076 0.000 1.135 144 R CA 1.922 58.003 56.100 -0.030 0.000 0.967 144 R CB -0.444 29.917 30.300 0.102 0.000 0.861 144 R HN 0.705 nan 8.270 nan 0.000 0.442 145 Q N 0.350 120.134 119.800 -0.027 0.000 2.050 145 Q HA -0.186 4.130 4.340 -0.040 0.000 0.202 145 Q C 1.987 177.963 176.000 -0.040 0.000 0.980 145 Q CA 1.759 57.546 55.803 -0.027 0.000 0.840 145 Q CB -0.089 28.636 28.738 -0.022 0.000 0.898 145 Q HN 0.361 nan 8.270 nan 0.000 0.424 146 I N 0.988 121.514 120.570 -0.073 0.000 2.163 146 I HA -0.313 3.833 4.170 -0.040 0.000 0.243 146 I C 2.309 178.323 176.117 -0.172 0.000 1.085 146 I CA 1.245 62.474 61.300 -0.117 0.000 1.347 146 I CB -0.442 37.493 38.000 -0.108 0.000 1.044 146 I HN 0.249 nan 8.210 nan 0.000 0.408 147 L N -0.884 120.198 121.223 -0.235 0.000 2.083 147 L HA -0.267 4.049 4.340 -0.040 0.000 0.209 147 L C 2.631 179.343 176.870 -0.264 0.000 1.083 147 L CA 1.587 56.211 54.840 -0.360 0.000 0.752 147 L CB -0.790 40.821 42.059 -0.747 0.000 0.899 147 L HN 0.369 nan 8.230 nan 0.000 0.433 148 H N -0.455 118.457 119.070 -0.265 0.000 2.353 148 H HA -0.157 4.376 4.556 -0.040 0.000 0.300 148 H C 2.174 177.400 175.328 -0.171 0.000 1.090 148 H CA 2.199 58.139 56.048 -0.180 0.000 1.327 148 H CB 0.053 29.736 29.762 -0.132 0.000 1.383 148 H HN 0.096 nan 8.280 nan 0.000 0.508 149 T N 0.671 115.129 114.554 -0.159 0.000 2.737 149 T HA -0.047 4.280 4.350 -0.040 0.000 0.265 149 T C 1.898 176.410 174.700 -0.313 0.000 1.038 149 T CA 1.132 63.107 62.100 -0.209 0.000 1.144 149 T CB 0.059 68.852 68.868 -0.125 0.000 0.866 149 T HN 0.279 nan 8.240 nan 0.000 0.434 150 R N 0.642 120.883 120.500 -0.431 0.000 2.210 150 R HA 0.393 4.709 4.340 -0.040 0.000 0.203 150 R C 1.572 177.483 176.300 -0.649 0.000 1.010 150 R CA 0.662 56.351 56.100 -0.684 0.000 1.008 150 R CB -0.625 28.900 30.300 -1.291 0.000 0.923 150 R HN 0.390 nan 8.270 nan 0.000 0.469 151 A N 1.164 123.721 122.820 -0.438 0.000 2.832 151 A HA -0.216 4.080 4.320 -0.040 0.000 0.280 151 A C -0.193 177.352 177.584 -0.065 0.000 1.464 151 A CA 0.395 52.306 52.037 -0.209 0.000 0.804 151 A CB -2.590 16.305 19.000 -0.175 0.000 1.020 151 A HN 0.203 nan 8.150 nan 0.000 0.563 152 F N 1.430 121.414 119.950 0.057 0.000 2.629 152 F HA 0.164 4.669 4.527 -0.036 0.000 0.377 152 F C 1.142 177.137 175.800 0.325 0.000 1.101 152 F CA 0.273 58.370 58.000 0.160 0.000 1.301 152 F CB 0.258 39.346 39.000 0.148 0.000 1.062 152 F HN 0.328 nan 8.300 nan 0.000 0.583 153 D N 3.452 124.086 120.400 0.390 0.000 2.414 153 D HA 0.022 4.638 4.640 -0.040 0.000 0.242 153 D C 0.327 176.628 176.300 0.001 0.000 1.129 153 D CA 0.022 54.131 54.000 0.182 0.000 0.885 153 D CB 0.671 41.528 40.800 0.094 0.000 1.198 153 D HN 0.384 nan 8.370 nan 0.000 0.437 154 K N 1.165 121.347 120.400 -0.363 0.000 2.380 154 K HA 0.113 4.410 4.320 -0.040 0.000 0.267 154 K C -0.281 176.049 176.600 -0.450 0.000 0.990 154 K CA -0.458 55.260 56.287 -0.948 0.000 0.946 154 K CB 0.500 32.497 32.500 -0.838 0.000 0.937 154 K HN 0.146 nan 8.250 nan 0.000 0.491 155 L N 2.605 123.576 121.223 -0.419 0.000 2.325 155 L HA 0.212 4.528 4.340 -0.040 0.000 0.279 155 L C 0.073 177.007 176.870 0.107 0.000 1.054 155 L CA -0.399 54.405 54.840 -0.061 0.000 0.804 155 L CB 0.881 42.955 42.059 0.025 0.000 1.200 155 L HN 0.472 nan 8.230 nan 0.000 0.436 156 N N 1.703 120.480 118.700 0.130 0.000 2.518 156 N HA 0.154 4.870 4.740 -0.040 0.000 0.266 156 N C -0.230 175.412 175.510 0.220 0.000 1.196 156 N CA -0.151 52.974 53.050 0.125 0.000 0.947 156 N CB 0.556 39.073 38.487 0.050 0.000 1.098 156 N HN 0.400 nan 8.380 nan 0.000 0.450 157 K N 0.618 121.091 120.400 0.122 0.000 2.258 157 K HA 0.049 4.345 4.320 -0.040 0.000 0.264 157 K C 0.622 177.289 176.600 0.112 0.000 1.007 157 K CA -0.391 55.911 56.287 0.024 0.000 0.941 157 K CB 1.020 33.470 32.500 -0.083 0.000 0.966 157 K HN 0.482 nan 8.250 nan 0.000 0.480 158 W N 0.000 121.297 121.300 -0.004 0.000 2.388 158 W HA 0.000 4.622 4.660 -0.063 0.000 0.303 158 W CA 0.000 57.378 57.345 0.055 0.000 1.226 158 W CB 0.000 29.540 29.460 0.133 0.000 1.126 158 W HN 0.000 nan 8.180 nan 0.000 0.535