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 2f4w_1_B DATA FIRST_RESID 11 DATA SEQUENCE TTATQRLKQD YLRIKKDPVP YICAEPLPSN ILEWHYVVRG PEMTPYEGGY DATA SEQUENCE YHGKLIFPRE FPFKPPSIYM ITPNGRFKCN TRLCLXXXXX XXXXWNPAWS DATA SEQUENCE VSTILTGLLS FMVEKGPTLG SIETSDFTKR QLAVQSLAFN LKDKVFCELF DATA SEQUENCE PEVVEEIKQK Q 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 11 T HA 0.000 nan 4.350 nan 0.000 0.228 11 T C 0.000 174.783 174.700 0.138 0.000 1.109 11 T CA 0.000 62.169 62.100 0.115 0.000 1.349 11 T CB 0.000 68.903 68.868 0.059 0.000 0.612 12 T N 0.603 115.220 114.554 0.106 0.000 2.828 12 T HA 0.631 4.979 4.350 -0.003 0.000 0.290 12 T C 1.840 176.612 174.700 0.119 0.000 1.019 12 T CA -0.050 62.120 62.100 0.117 0.000 1.031 12 T CB 0.976 69.901 68.868 0.095 0.000 1.001 12 T HN 0.711 nan 8.240 nan 0.000 0.531 13 A N 1.369 124.281 122.820 0.155 0.000 1.908 13 A HA -0.071 4.248 4.320 -0.003 0.000 0.218 13 A C 2.613 180.290 177.584 0.155 0.000 1.181 13 A CA 2.332 54.497 52.037 0.213 0.000 0.627 13 A CB -1.823 17.322 19.000 0.241 0.000 0.818 13 A HN 1.122 nan 8.150 nan 0.000 0.445 14 T N -2.473 112.150 114.554 0.115 0.000 2.821 14 T HA -0.171 4.177 4.350 -0.003 0.000 0.267 14 T C 1.847 176.602 174.700 0.091 0.000 1.046 14 T CA 1.562 63.718 62.100 0.093 0.000 1.139 14 T CB -0.379 68.534 68.868 0.076 0.000 0.871 14 T HN 0.587 nan 8.240 nan 0.000 0.454 15 Q N 0.204 120.055 119.800 0.086 0.000 2.172 15 Q HA 0.093 4.431 4.340 -0.003 0.000 0.200 15 Q C 2.498 178.548 176.000 0.083 0.000 0.964 15 Q CA 1.038 56.887 55.803 0.076 0.000 0.855 15 Q CB -0.106 28.670 28.738 0.064 0.000 0.918 15 Q HN 0.370 nan 8.270 nan 0.000 0.444 16 R N 0.730 121.283 120.500 0.087 0.000 2.119 16 R HA 0.001 4.339 4.340 -0.003 0.000 0.222 16 R C 1.640 178.023 176.300 0.137 0.000 1.088 16 R CA 1.090 57.241 56.100 0.085 0.000 0.984 16 R CB -0.270 30.049 30.300 0.032 0.000 0.884 16 R HN 0.219 nan 8.270 nan 0.000 0.447 17 L N 0.194 121.497 121.223 0.134 0.000 2.109 17 L HA -0.023 4.316 4.340 -0.003 0.000 0.207 17 L C 2.181 179.243 176.870 0.320 0.000 1.086 17 L CA 1.286 56.206 54.840 0.133 0.000 0.760 17 L CB -0.324 41.750 42.059 0.025 0.000 0.910 17 L HN 0.139 nan 8.230 nan 0.000 0.437 18 K N 0.001 120.530 120.400 0.216 0.000 2.032 18 K HA -0.244 4.075 4.320 -0.003 0.000 0.209 18 K C 2.146 178.886 176.600 0.233 0.000 1.048 18 K CA 1.621 58.033 56.287 0.208 0.000 0.927 18 K CB -0.220 32.355 32.500 0.124 0.000 0.712 18 K HN 0.385 nan 8.250 nan 0.000 0.441 19 Q N 0.688 120.590 119.800 0.171 0.000 2.096 19 Q HA -0.189 4.149 4.340 -0.003 0.000 0.204 19 Q C 1.630 177.735 176.000 0.176 0.000 0.982 19 Q CA 1.505 57.394 55.803 0.144 0.000 0.850 19 Q CB -0.123 28.671 28.738 0.092 0.000 0.901 19 Q HN 0.300 nan 8.270 nan 0.000 0.422 20 D N -0.408 120.120 120.400 0.213 0.000 2.219 20 D HA -0.139 4.499 4.640 -0.003 0.000 0.205 20 D C 1.456 177.993 176.300 0.394 0.000 0.970 20 D CA 0.756 54.891 54.000 0.225 0.000 0.851 20 D CB -0.173 40.690 40.800 0.106 0.000 0.943 20 D HN 0.242 nan 8.370 nan 0.000 0.488 21 Y N 1.376 121.914 120.300 0.397 0.000 2.109 21 Y HA -0.126 4.422 4.550 -0.003 0.000 0.285 21 Y C 2.115 178.116 175.900 0.168 0.000 1.131 21 Y CA 1.253 59.553 58.100 0.334 0.000 1.121 21 Y CB -0.527 38.021 38.460 0.146 0.000 0.987 21 Y HN -0.112 nan 8.280 nan 0.000 0.495 22 L N 0.106 121.383 121.223 0.089 0.000 2.021 22 L HA -0.324 4.014 4.340 -0.003 0.000 0.215 22 L C 2.759 179.610 176.870 -0.033 0.000 1.074 22 L CA 2.095 56.926 54.840 -0.015 0.000 0.760 22 L CB -0.732 41.367 42.059 0.066 0.000 0.889 22 L HN 0.197 nan 8.230 nan 0.000 0.433 23 R N 0.638 121.160 120.500 0.037 0.000 2.070 23 R HA -0.189 4.149 4.340 -0.003 0.000 0.233 23 R C 2.373 178.688 176.300 0.024 0.000 1.137 23 R CA 1.842 57.966 56.100 0.039 0.000 0.945 23 R CB -0.310 30.033 30.300 0.073 0.000 0.845 23 R HN 0.351 nan 8.270 nan 0.000 0.430 24 I N 0.780 121.378 120.570 0.047 0.000 2.546 24 I HA -0.199 3.969 4.170 -0.003 0.000 0.255 24 I C 1.523 177.627 176.117 -0.022 0.000 1.163 24 I CA 1.112 62.445 61.300 0.055 0.000 1.457 24 I CB 0.084 38.182 38.000 0.165 0.000 1.092 24 I HN 0.114 nan 8.210 nan 0.000 0.434 25 K N 0.717 121.032 120.400 -0.141 0.000 2.167 25 K HA -0.149 4.170 4.320 -0.003 0.000 0.203 25 K C 1.975 178.521 176.600 -0.090 0.000 1.052 25 K CA 0.941 57.121 56.287 -0.178 0.000 0.956 25 K CB -0.286 31.987 32.500 -0.377 0.000 0.735 25 K HN 0.319 nan 8.250 nan 0.000 0.451 26 K N 0.668 121.027 120.400 -0.067 0.000 2.155 26 K HA -0.110 4.209 4.320 -0.003 0.000 0.203 26 K C -0.131 176.461 176.600 -0.014 0.000 1.052 26 K CA 1.105 57.373 56.287 -0.033 0.000 0.948 26 K CB 0.260 32.748 32.500 -0.020 0.000 0.728 26 K HN -0.115 nan 8.250 nan 0.000 0.448 27 D N 0.871 121.268 120.400 -0.005 0.000 2.552 27 D HA 0.261 4.900 4.640 -0.003 0.000 0.285 27 D C -2.670 173.640 176.300 0.016 0.000 1.206 27 D CA -2.121 51.883 54.000 0.007 0.000 0.826 27 D CB 1.093 41.901 40.800 0.014 0.000 1.179 27 D HN -0.034 nan 8.370 nan 0.000 0.508 28 P HA 0.112 nan 4.420 nan 0.000 0.271 28 P C -0.305 177.012 177.300 0.029 0.000 1.233 28 P CA -0.510 62.607 63.100 0.028 0.000 0.789 28 P CB 0.714 32.427 31.700 0.021 0.000 0.951 29 V N -2.569 117.372 119.914 0.045 0.000 2.769 29 V HA 0.655 4.773 4.120 -0.003 0.000 0.312 29 V C -2.589 173.523 176.094 0.031 0.000 1.058 29 V CA -2.895 59.429 62.300 0.041 0.000 0.952 29 V CB 0.795 32.650 31.823 0.054 0.000 1.019 29 V HN 0.326 nan 8.190 nan 0.000 0.445 30 P HA 0.287 nan 4.420 nan 0.000 0.265 30 P C -0.817 176.526 177.300 0.072 0.000 1.193 30 P CA 0.649 63.698 63.100 -0.086 0.000 0.765 30 P CB -0.211 31.442 31.700 -0.078 0.000 0.823 31 Y N -1.103 119.219 120.300 0.037 0.000 4.936 31 Y HA -0.223 4.325 4.550 -0.003 0.000 0.260 31 Y C 0.459 176.397 175.900 0.064 0.000 0.928 31 Y CA 0.413 58.536 58.100 0.039 0.000 1.869 31 Y CB -2.235 36.238 38.460 0.021 0.000 1.344 31 Y HN 0.291 nan 8.280 nan 0.000 0.521 32 I N -0.635 120.041 120.570 0.177 0.000 2.545 32 I HA 0.501 4.669 4.170 -0.003 0.000 0.292 32 I C -0.682 175.535 176.117 0.167 0.000 1.040 32 I CA -0.801 60.603 61.300 0.172 0.000 1.068 32 I CB 2.176 40.264 38.000 0.145 0.000 1.251 32 I HN 0.142 nan 8.210 nan 0.000 0.424 33 C N 5.611 125.026 119.300 0.191 0.000 2.441 33 C HA 0.925 5.384 4.460 -0.003 0.000 0.318 33 C C -0.226 175.007 174.990 0.405 0.000 1.222 33 C CA -0.090 59.073 59.018 0.242 0.000 1.474 33 C CB 0.436 28.287 27.740 0.186 0.000 2.125 33 C HN 0.870 nan 8.230 nan 0.000 0.479 34 A N 4.846 127.968 122.820 0.502 0.000 2.414 34 A HA 0.924 5.242 4.320 -0.003 0.000 0.306 34 A C -1.309 176.598 177.584 0.537 0.000 1.054 34 A CA -0.266 52.168 52.037 0.661 0.000 0.724 34 A CB 1.333 20.758 19.000 0.708 0.000 1.267 34 A HN 0.767 nan 8.150 nan 0.000 0.418 35 E N 1.724 122.162 120.200 0.397 0.000 2.290 35 E HA 0.468 4.816 4.350 -0.003 0.000 0.274 35 E C -2.937 173.455 176.600 -0.347 0.000 0.889 35 E CA -1.818 54.547 56.400 -0.059 0.000 0.760 35 E CB 2.422 31.948 29.700 -0.290 0.000 1.206 35 E HN 0.412 nan 8.360 nan 0.000 0.419 36 P HA 0.139 nan 4.420 nan 0.000 0.271 36 P C 0.195 177.256 177.300 -0.398 0.000 1.218 36 P CA -0.246 62.358 63.100 -0.826 0.000 0.780 36 P CB 0.721 31.791 31.700 -1.051 0.000 0.901 37 L N 4.824 125.940 121.223 -0.179 0.000 2.453 37 L HA 0.053 4.392 4.340 -0.003 0.000 0.272 37 L C -0.688 176.075 176.870 -0.178 0.000 1.182 37 L CA -1.252 53.507 54.840 -0.135 0.000 0.858 37 L CB 0.151 42.200 42.059 -0.017 0.000 1.120 37 L HN 0.315 nan 8.230 nan 0.000 0.474 38 P HA -0.063 nan 4.420 nan 0.000 0.226 38 P C 0.778 178.012 177.300 -0.110 0.000 1.153 38 P CA 0.716 63.717 63.100 -0.166 0.000 0.777 38 P CB 0.446 32.053 31.700 -0.154 0.000 0.794 39 S N -0.533 115.119 115.700 -0.081 0.000 2.601 39 S HA 0.178 4.646 4.470 -0.003 0.000 0.244 39 S C 0.224 174.809 174.600 -0.025 0.000 1.001 39 S CA -0.174 57.996 58.200 -0.050 0.000 0.984 39 S CB -0.559 62.617 63.200 -0.040 0.000 0.842 39 S HN 0.131 nan 8.310 nan 0.000 0.474 40 N N 0.689 119.374 118.700 -0.025 0.000 2.976 40 N HA 0.188 4.927 4.740 -0.003 0.000 0.249 40 N C -0.214 175.320 175.510 0.039 0.000 1.258 40 N CA -0.325 52.737 53.050 0.020 0.000 0.864 40 N CB 0.200 38.716 38.487 0.048 0.000 1.551 40 N HN 0.091 nan 8.380 nan 0.000 0.607 41 I N 2.956 123.551 120.570 0.042 0.000 2.830 41 I HA 0.020 4.188 4.170 -0.003 0.000 0.263 41 I C 0.913 177.201 176.117 0.286 0.000 1.230 41 I CA 0.799 62.148 61.300 0.082 0.000 1.480 41 I CB 0.278 38.310 38.000 0.053 0.000 1.095 41 I HN 0.597 nan 8.210 nan 0.000 0.455 42 L N 0.155 121.522 121.223 0.240 0.000 2.599 42 L HA 0.068 4.406 4.340 -0.003 0.000 0.230 42 L C 0.685 177.819 176.870 0.441 0.000 1.141 42 L CA 0.287 55.319 54.840 0.320 0.000 0.877 42 L CB -0.259 41.925 42.059 0.207 0.000 1.009 42 L HN 0.217 nan 8.230 nan 0.000 0.447 43 E N -0.145 120.299 120.200 0.406 0.000 2.185 43 E HA 0.201 4.549 4.350 -0.003 0.000 0.261 43 E C -1.623 175.289 176.600 0.519 0.000 0.879 43 E CA -0.710 55.910 56.400 0.366 0.000 0.756 43 E CB 0.938 30.755 29.700 0.195 0.000 1.152 43 E HN -0.029 nan 8.360 nan 0.000 0.416 44 W N 3.264 124.709 121.300 0.242 0.000 2.573 44 W HA 0.383 5.042 4.660 -0.002 0.000 0.326 44 W C 0.208 176.881 176.519 0.257 0.000 1.049 44 W CA -0.534 56.990 57.345 0.298 0.000 1.220 44 W CB 1.027 30.730 29.460 0.404 0.000 1.373 44 W HN 0.486 nan 8.180 nan 0.000 0.507 45 H N 1.986 121.308 119.070 0.419 0.000 2.525 45 H HA 0.406 4.960 4.556 -0.003 0.000 0.340 45 H C -0.929 174.803 175.328 0.674 0.000 1.168 45 H CA -0.478 55.832 56.048 0.436 0.000 1.247 45 H CB 2.313 32.370 29.762 0.492 0.000 1.568 45 H HN 0.489 nan 8.280 nan 0.000 0.536 46 Y N -1.782 118.892 120.300 0.623 0.000 2.615 46 Y HA 0.589 5.137 4.550 -0.002 0.000 0.341 46 Y C -1.664 174.307 175.900 0.119 0.000 1.089 46 Y CA -1.101 57.233 58.100 0.389 0.000 1.049 46 Y CB 0.729 39.356 38.460 0.279 0.000 1.296 46 Y HN 0.194 nan 8.280 nan 0.000 0.470 47 V N 2.215 122.207 119.914 0.130 0.000 2.577 47 V HA 0.541 4.660 4.120 -0.003 0.000 0.303 47 V C -0.971 175.307 176.094 0.308 0.000 1.042 47 V CA -0.887 61.493 62.300 0.134 0.000 0.872 47 V CB 1.595 33.295 31.823 -0.205 0.000 0.998 47 V HN 0.738 nan 8.190 nan 0.000 0.423 48 V N 4.920 125.070 119.914 0.393 0.000 2.370 48 V HA 0.455 4.573 4.120 -0.003 0.000 0.283 48 V C 0.339 176.582 176.094 0.247 0.000 1.023 48 V CA -0.635 61.849 62.300 0.307 0.000 0.857 48 V CB 1.608 33.605 31.823 0.291 0.000 0.985 48 V HN 0.846 nan 8.190 nan 0.000 0.443 49 R N 3.621 124.209 120.500 0.147 0.000 2.267 49 R HA 0.419 4.757 4.340 -0.003 0.000 0.319 49 R C 0.611 176.925 176.300 0.024 0.000 1.067 49 R CA -0.177 55.864 56.100 -0.098 0.000 0.936 49 R CB 0.743 30.998 30.300 -0.076 0.000 1.006 49 R HN 0.904 nan 8.270 nan 0.000 0.452 50 G N 5.680 114.491 108.800 0.018 0.000 2.313 50 G HA2 0.123 4.082 3.960 -0.003 0.000 0.250 50 G HA3 0.123 4.082 3.960 -0.003 0.000 0.250 50 G C -2.318 172.566 174.900 -0.026 0.000 1.281 50 G CA -0.898 44.273 45.100 0.118 0.000 0.917 50 G HN 0.461 nan 8.290 nan 0.000 0.501 51 P HA 0.100 nan 4.420 nan 0.000 0.269 51 P C 0.154 177.435 177.300 -0.031 0.000 1.215 51 P CA -0.113 62.817 63.100 -0.284 0.000 0.780 51 P CB 0.748 32.128 31.700 -0.534 0.000 0.898 52 E N 1.848 122.078 120.200 0.050 0.000 2.422 52 E HA 0.117 4.466 4.350 -0.003 0.000 0.260 52 E C 0.694 177.298 176.600 0.007 0.000 1.108 52 E CA 0.451 56.876 56.400 0.041 0.000 0.943 52 E CB -0.165 29.575 29.700 0.067 0.000 0.961 52 E HN 0.390 nan 8.360 nan 0.000 0.443 53 M N -1.140 118.455 119.600 -0.008 0.000 2.818 53 M HA -0.244 4.234 4.480 -0.003 0.000 0.194 53 M C -0.202 176.067 176.300 -0.052 0.000 0.586 53 M CA 1.096 56.379 55.300 -0.029 0.000 0.664 53 M CB -2.507 30.083 32.600 -0.016 0.000 2.418 53 M HN 0.657 nan 8.290 nan 0.000 0.517 54 T N -4.091 110.429 114.554 -0.056 0.000 2.907 54 T HA 0.652 5.000 4.350 -0.003 0.000 0.290 54 T C -2.305 172.282 174.700 -0.187 0.000 1.066 54 T CA -1.546 60.500 62.100 -0.089 0.000 1.012 54 T CB 2.239 71.129 68.868 0.037 0.000 1.184 54 T HN -0.178 nan 8.240 nan 0.000 0.522 55 P HA 0.018 nan 4.420 nan 0.000 0.225 55 P C 0.377 177.394 177.300 -0.473 0.000 1.148 55 P CA 0.845 63.640 63.100 -0.509 0.000 0.779 55 P CB -0.292 30.982 31.700 -0.710 0.000 0.780 56 Y N -0.577 119.697 120.300 -0.044 0.000 2.490 56 Y HA 0.131 4.679 4.550 -0.003 0.000 0.281 56 Y C 1.144 177.096 175.900 0.086 0.000 1.174 56 Y CA -0.607 57.537 58.100 0.074 0.000 1.295 56 Y CB -0.882 37.593 38.460 0.025 0.000 1.062 56 Y HN 0.018 nan 8.280 nan 0.000 0.522 57 E N 0.798 121.053 120.200 0.091 0.000 2.465 57 E HA 0.172 4.521 4.350 -0.003 0.000 0.260 57 E C 1.205 177.830 176.600 0.042 0.000 0.980 57 E CA 1.016 57.446 56.400 0.050 0.000 0.927 57 E CB 0.054 29.760 29.700 0.011 0.000 0.934 57 E HN 0.611 nan 8.360 nan 0.000 0.459 58 G N 2.748 111.551 108.800 0.006 0.000 2.176 58 G HA2 -0.243 3.716 3.960 -0.003 0.000 0.253 58 G HA3 -0.243 3.716 3.960 -0.003 0.000 0.253 58 G C 0.383 175.267 174.900 -0.026 0.000 0.979 58 G CA -0.023 45.084 45.100 0.012 0.000 0.641 58 G HN 0.867 nan 8.290 nan 0.000 0.530 59 G N -1.029 107.719 108.800 -0.086 0.000 2.477 59 G HA2 0.627 4.586 3.960 -0.003 0.000 0.304 59 G HA3 0.627 4.586 3.960 -0.003 0.000 0.304 59 G C -1.048 173.469 174.900 -0.638 0.000 1.175 59 G CA -0.889 44.039 45.100 -0.287 0.000 0.907 59 G HN 0.349 nan 8.290 nan 0.000 0.509 60 Y N -0.527 119.367 120.300 -0.677 0.000 2.373 60 Y HA 0.418 4.966 4.550 -0.003 0.000 0.336 60 Y C -1.204 174.374 175.900 -0.536 0.000 0.979 60 Y CA -0.533 57.331 58.100 -0.394 0.000 1.080 60 Y CB 2.395 40.785 38.460 -0.116 0.000 1.190 60 Y HN 0.462 nan 8.280 nan 0.000 0.446 61 Y N 2.418 122.870 120.300 0.254 0.000 2.363 61 Y HA 0.252 4.801 4.550 -0.003 0.000 0.325 61 Y C -0.044 176.017 175.900 0.269 0.000 0.984 61 Y CA -0.995 57.230 58.100 0.207 0.000 1.248 61 Y CB 0.849 39.393 38.460 0.140 0.000 1.116 61 Y HN 0.598 nan 8.280 nan 0.000 0.470 62 H N 2.409 121.622 119.070 0.238 0.000 2.580 62 H HA 0.694 5.249 4.556 -0.003 0.000 0.322 62 H C -0.274 175.007 175.328 -0.078 0.000 1.082 62 H CA -0.150 55.984 56.048 0.144 0.000 1.383 62 H CB 0.973 30.942 29.762 0.345 0.000 1.450 62 H HN 0.925 nan 8.280 nan 0.000 0.505 63 G N 3.219 111.496 108.800 -0.873 0.000 2.749 63 G HA2 0.465 4.423 3.960 -0.003 0.000 0.300 63 G HA3 0.465 4.423 3.960 -0.003 0.000 0.300 63 G C -1.730 172.495 174.900 -1.125 0.000 1.352 63 G CA -1.057 43.401 45.100 -1.071 0.000 0.789 63 G HN 0.707 nan 8.290 nan 0.000 0.509 64 K N -1.091 118.980 120.400 -0.550 0.000 2.536 64 K HA 0.747 5.065 4.320 -0.003 0.000 0.269 64 K C -1.548 175.122 176.600 0.118 0.000 0.965 64 K CA -0.972 55.138 56.287 -0.294 0.000 0.860 64 K CB 2.290 34.452 32.500 -0.563 0.000 1.423 64 K HN 0.350 nan 8.250 nan 0.000 0.438 65 L N 2.407 123.682 121.223 0.088 0.000 2.341 65 L HA 0.556 4.894 4.340 -0.003 0.000 0.278 65 L C -0.811 175.911 176.870 -0.246 0.000 1.005 65 L CA -0.995 53.750 54.840 -0.158 0.000 0.818 65 L CB 1.506 43.379 42.059 -0.310 0.000 1.259 65 L HN 0.550 nan 8.230 nan 0.000 0.418 66 I N 2.922 123.310 120.570 -0.304 0.000 2.382 66 I HA 0.333 4.501 4.170 -0.003 0.000 0.286 66 I C -0.796 175.104 176.117 -0.361 0.000 1.002 66 I CA -0.315 60.871 61.300 -0.190 0.000 1.135 66 I CB 1.437 39.428 38.000 -0.016 0.000 1.288 66 I HN 0.325 nan 8.210 nan 0.000 0.448 67 F N 7.675 127.565 119.950 -0.099 0.000 2.404 67 F HA 0.431 4.956 4.527 -0.003 0.000 0.345 67 F C -1.808 173.971 175.800 -0.035 0.000 1.110 67 F CA -2.117 55.779 58.000 -0.174 0.000 1.130 67 F CB 0.621 39.397 39.000 -0.373 0.000 1.129 67 F HN 0.245 nan 8.300 nan 0.000 0.500 68 P HA 0.175 nan 4.420 nan 0.000 0.277 68 P C 0.406 177.829 177.300 0.206 0.000 1.240 68 P CA -0.543 62.645 63.100 0.146 0.000 0.798 68 P CB 1.134 32.895 31.700 0.100 0.000 0.979 69 R N 1.848 122.441 120.500 0.155 0.000 2.226 69 R HA -0.199 4.139 4.340 -0.003 0.000 0.246 69 R C 1.247 177.662 176.300 0.192 0.000 1.161 69 R CA 1.897 58.091 56.100 0.157 0.000 0.997 69 R CB -0.846 29.521 30.300 0.111 0.000 0.870 69 R HN 0.475 nan 8.270 nan 0.000 0.465 70 E N -1.116 119.205 120.200 0.202 0.000 2.489 70 E HA 0.045 4.393 4.350 -0.003 0.000 0.193 70 E C -0.176 176.603 176.600 0.299 0.000 1.057 70 E CA -0.136 56.407 56.400 0.238 0.000 0.866 70 E CB -0.166 29.646 29.700 0.186 0.000 0.916 70 E HN 0.221 nan 8.360 nan 0.000 0.500 71 F N 2.636 122.668 119.950 0.137 0.000 2.629 71 F HA 0.011 4.537 4.527 -0.002 0.000 0.369 71 F C -1.444 174.353 175.800 -0.004 0.000 1.125 71 F CA -1.872 56.188 58.000 0.100 0.000 1.330 71 F CB 0.877 39.965 39.000 0.146 0.000 1.071 71 F HN -0.045 nan 8.300 nan 0.000 0.595 72 P HA -0.017 nan 4.420 nan 0.000 0.253 72 P C 0.713 177.643 177.300 -0.617 0.000 1.260 72 P CA 0.960 63.149 63.100 -1.518 0.000 0.800 72 P CB -0.329 30.551 31.700 -1.368 0.000 1.162 73 F N 0.178 120.124 119.950 -0.006 0.000 2.664 73 F HA 0.195 4.719 4.527 -0.004 0.000 0.296 73 F C 1.294 177.198 175.800 0.173 0.000 1.125 73 F CA 0.345 58.425 58.000 0.134 0.000 1.444 73 F CB 0.144 39.173 39.000 0.049 0.000 1.114 73 F HN -0.243 nan 8.300 nan 0.000 0.576 74 K N 0.803 121.301 120.400 0.163 0.000 2.375 74 K HA 0.355 4.674 4.320 -0.003 0.000 0.249 74 K C -2.669 173.719 176.600 -0.354 0.000 0.942 74 K CA -2.102 54.096 56.287 -0.149 0.000 0.806 74 K CB 2.142 34.625 32.500 -0.028 0.000 1.227 74 K HN -0.298 nan 8.250 nan 0.000 0.430 75 P HA 0.248 nan 4.420 nan 0.000 0.278 75 P C -2.663 174.417 177.300 -0.367 0.000 1.266 75 P CA -1.580 60.926 63.100 -0.989 0.000 0.807 75 P CB 0.062 30.851 31.700 -1.518 0.000 1.094 76 P HA 0.131 nan 4.420 nan 0.000 0.277 76 P C -0.375 176.683 177.300 -0.404 0.000 1.271 76 P CA -0.116 62.673 63.100 -0.517 0.000 0.795 76 P CB 0.454 31.472 31.700 -1.136 0.000 1.101 77 S N -0.154 115.342 115.700 -0.340 0.000 2.585 77 S HA 0.499 4.967 4.470 -0.003 0.000 0.277 77 S C 0.301 174.679 174.600 -0.370 0.000 1.241 77 S CA -0.501 57.504 58.200 -0.325 0.000 1.041 77 S CB 0.035 63.139 63.200 -0.160 0.000 0.987 77 S HN 0.244 nan 8.310 nan 0.000 0.512 78 I N 2.767 122.999 120.570 -0.563 0.000 2.465 78 I HA 0.473 4.641 4.170 -0.003 0.000 0.291 78 I C -1.395 174.332 176.117 -0.649 0.000 1.014 78 I CA -0.647 60.397 61.300 -0.428 0.000 1.093 78 I CB 1.362 39.130 38.000 -0.387 0.000 1.267 78 I HN 0.596 nan 8.210 nan 0.000 0.431 79 Y N 5.044 125.260 120.300 -0.140 0.000 2.524 79 Y HA 0.596 5.145 4.550 -0.002 0.000 0.347 79 Y C -0.268 175.565 175.900 -0.111 0.000 1.005 79 Y CA -0.815 57.196 58.100 -0.149 0.000 1.025 79 Y CB 2.441 40.810 38.460 -0.151 0.000 1.275 79 Y HN 0.436 nan 8.280 nan 0.000 0.460 80 M N 2.749 122.373 119.600 0.040 0.000 2.436 80 M HA 0.506 4.984 4.480 -0.003 0.000 0.331 80 M C -0.675 175.635 176.300 0.017 0.000 1.135 80 M CA -0.138 55.181 55.300 0.032 0.000 0.987 80 M CB 1.276 33.938 32.600 0.104 0.000 1.687 80 M HN 0.866 nan 8.290 nan 0.000 0.445 81 I N 0.147 120.696 120.570 -0.034 0.000 3.300 81 I HA 0.090 4.259 4.170 -0.003 0.000 0.279 81 I C 0.435 176.585 176.117 0.056 0.000 1.172 81 I CA 0.260 61.570 61.300 0.015 0.000 1.431 81 I CB 0.589 38.540 38.000 -0.082 0.000 1.240 81 I HN 0.571 nan 8.210 nan 0.000 0.453 82 T N 4.280 118.866 114.554 0.053 0.000 2.870 82 T HA 0.157 4.506 4.350 -0.003 0.000 0.300 82 T C -2.358 172.242 174.700 -0.166 0.000 0.989 82 T CA -0.857 61.140 62.100 -0.171 0.000 1.139 82 T CB 0.523 69.433 68.868 0.070 0.000 0.920 82 T HN -0.096 nan 8.240 nan 0.000 0.537 83 P HA 0.084 nan 4.420 nan 0.000 0.264 83 P C 0.523 177.839 177.300 0.026 0.000 1.193 83 P CA 0.018 63.008 63.100 -0.183 0.000 0.763 83 P CB 0.400 31.937 31.700 -0.272 0.000 0.810 84 N N 2.070 120.802 118.700 0.054 0.000 2.113 84 N HA 0.058 4.797 4.740 -0.003 0.000 0.236 84 N C 1.116 176.650 175.510 0.041 0.000 1.263 84 N CA 0.606 53.696 53.050 0.067 0.000 0.831 84 N CB 0.371 38.753 38.487 -0.175 0.000 1.259 84 N HN 0.529 nan 8.380 nan 0.000 0.469 85 G N 1.577 110.379 108.800 0.004 0.000 2.194 85 G HA2 -0.328 3.630 3.960 -0.003 0.000 0.236 85 G HA3 -0.328 3.630 3.960 -0.003 0.000 0.236 85 G C 1.012 175.875 174.900 -0.062 0.000 0.987 85 G CA 0.670 45.762 45.100 -0.014 0.000 0.635 85 G HN 0.559 nan 8.290 nan 0.000 0.520 86 R N -0.578 119.836 120.500 -0.143 0.000 2.194 86 R HA 0.560 4.898 4.340 -0.003 0.000 0.194 86 R C 0.141 176.158 176.300 -0.471 0.000 0.985 86 R CA 0.519 56.397 56.100 -0.371 0.000 1.104 86 R CB 0.078 29.999 30.300 -0.632 0.000 1.092 86 R HN 0.241 nan 8.270 nan 0.000 0.555 87 F N 1.340 121.252 119.950 -0.064 0.000 2.508 87 F HA 0.459 4.985 4.527 -0.003 0.000 0.325 87 F C -0.038 175.734 175.800 -0.048 0.000 1.090 87 F CA -1.339 56.619 58.000 -0.070 0.000 0.945 87 F CB 1.460 40.403 39.000 -0.096 0.000 1.156 87 F HN -0.184 nan 8.300 nan 0.000 0.463 88 K N 2.024 122.522 120.400 0.164 0.000 2.401 88 K HA 0.293 4.611 4.320 -0.003 0.000 0.278 88 K C -0.818 175.833 176.600 0.087 0.000 1.018 88 K CA -0.274 56.066 56.287 0.088 0.000 0.981 88 K CB 0.375 32.910 32.500 0.058 0.000 0.933 88 K HN 0.742 nan 8.250 nan 0.000 0.477 89 C N 4.035 123.375 119.300 0.067 0.000 2.644 89 C HA 0.109 4.568 4.460 -0.003 0.000 0.417 89 C C 0.377 175.415 174.990 0.080 0.000 1.304 89 C CA -0.077 58.980 59.018 0.065 0.000 2.035 89 C CB -0.947 26.820 27.740 0.045 0.000 2.673 89 C HN 1.159 nan 8.230 nan 0.000 0.602 90 N N 0.065 118.826 118.700 0.103 0.000 2.708 90 N HA -0.175 4.563 4.740 -0.003 0.000 0.249 90 N C -0.213 175.424 175.510 0.212 0.000 1.097 90 N CA 0.978 54.108 53.050 0.134 0.000 0.710 90 N CB -1.100 37.424 38.487 0.061 0.000 1.032 90 N HN 0.944 nan 8.380 nan 0.000 0.551 91 T N -3.293 111.378 114.554 0.196 0.000 2.893 91 T HA 0.464 4.812 4.350 -0.003 0.000 0.291 91 T C -0.034 174.584 174.700 -0.137 0.000 1.028 91 T CA -1.025 61.140 62.100 0.109 0.000 0.995 91 T CB 2.022 70.909 68.868 0.031 0.000 1.051 91 T HN 0.133 nan 8.240 nan 0.000 0.470 92 R N 1.436 121.760 120.500 -0.293 0.000 2.538 92 R HA 0.307 4.645 4.340 -0.003 0.000 0.282 92 R C -0.485 175.568 176.300 -0.411 0.000 1.009 92 R CA 0.099 55.838 56.100 -0.602 0.000 1.063 92 R CB 0.015 30.071 30.300 -0.407 0.000 0.945 92 R HN 0.551 nan 8.270 nan 0.000 0.414 93 L N 2.494 123.416 121.223 -0.502 0.000 2.346 93 L HA 0.363 4.702 4.340 -0.003 0.000 0.274 93 L C -0.025 176.594 176.870 -0.417 0.000 1.007 93 L CA -0.783 53.791 54.840 -0.443 0.000 0.818 93 L CB 2.084 43.750 42.059 -0.655 0.000 1.284 93 L HN 0.665 nan 8.230 nan 0.000 0.424 94 C N 4.739 123.829 119.300 -0.350 0.000 2.541 94 C HA 0.401 4.859 4.460 -0.003 0.000 0.405 94 C C 0.390 175.171 174.990 -0.350 0.000 1.345 94 C CA -0.583 58.258 59.018 -0.295 0.000 1.677 94 C CB -1.591 26.037 27.740 -0.187 0.000 2.361 94 C HN 0.429 nan 8.230 nan 0.000 0.583 106 N N 7.931 125.508 118.700 -1.871 0.000 2.485 106 N HA 0.338 5.076 4.740 -0.003 0.000 0.243 106 N C -1.227 173.272 175.510 -1.685 0.000 0.987 106 N CA -2.001 49.959 53.050 -1.815 0.000 0.940 106 N CB 1.654 38.621 38.487 -2.534 0.000 1.122 106 N HN 0.088 nan 8.380 nan 0.000 0.509 107 P HA -0.143 nan 4.420 nan 0.000 0.222 107 P C 0.440 177.403 177.300 -0.561 0.000 1.142 107 P CA 0.871 63.613 63.100 -0.597 0.000 0.788 107 P CB 0.224 31.704 31.700 -0.367 0.000 0.767 108 A N -2.403 120.075 122.820 -0.569 0.000 2.218 108 A HA 0.027 4.345 4.320 -0.003 0.000 0.209 108 A C 0.638 178.116 177.584 -0.177 0.000 1.168 108 A CA -0.309 51.521 52.037 -0.344 0.000 0.804 108 A CB -0.741 18.089 19.000 -0.283 0.000 0.834 108 A HN 0.059 nan 8.150 nan 0.000 0.482 109 W N 2.104 123.208 121.300 -0.327 0.000 2.322 109 W HA 0.319 4.978 4.660 -0.002 0.000 0.328 109 W C 0.802 177.298 176.519 -0.038 0.000 1.395 109 W CA -0.366 56.853 57.345 -0.210 0.000 1.267 109 W CB -0.088 29.169 29.460 -0.338 0.000 1.259 109 W HN 0.368 nan 8.180 nan 0.000 0.560 110 S N 0.950 116.790 115.700 0.234 0.000 2.669 110 S HA 0.319 4.787 4.470 -0.003 0.000 0.270 110 S C 0.855 175.580 174.600 0.209 0.000 1.225 110 S CA -0.842 57.476 58.200 0.196 0.000 0.991 110 S CB 1.382 64.656 63.200 0.122 0.000 0.987 110 S HN 0.230 nan 8.310 nan 0.000 0.552 111 V N 1.627 121.615 119.914 0.123 0.000 2.380 111 V HA -0.195 3.923 4.120 -0.003 0.000 0.251 111 V C 2.747 178.887 176.094 0.077 0.000 1.063 111 V CA 2.438 64.762 62.300 0.040 0.000 1.055 111 V CB -1.539 30.119 31.823 -0.275 0.000 0.657 111 V HN 0.952 nan 8.190 nan 0.000 0.455 112 S N -0.073 115.681 115.700 0.091 0.000 2.359 112 S HA -0.261 4.207 4.470 -0.003 0.000 0.223 112 S C 2.081 176.699 174.600 0.030 0.000 1.039 112 S CA 2.213 60.458 58.200 0.075 0.000 1.042 112 S CB -0.609 62.635 63.200 0.074 0.000 0.915 112 S HN 0.706 nan 8.310 nan 0.000 0.439 113 T N 2.496 117.062 114.554 0.020 0.000 2.746 113 T HA 0.025 4.373 4.350 -0.003 0.000 0.267 113 T C 1.758 176.388 174.700 -0.118 0.000 1.039 113 T CA 1.103 63.161 62.100 -0.071 0.000 1.142 113 T CB -0.450 68.353 68.868 -0.109 0.000 0.866 113 T HN 0.300 nan 8.240 nan 0.000 0.444 114 I N 0.598 121.149 120.570 -0.031 0.000 2.208 114 I HA -0.153 4.015 4.170 -0.003 0.000 0.245 114 I C 2.262 178.323 176.117 -0.094 0.000 1.097 114 I CA 1.272 62.555 61.300 -0.028 0.000 1.363 114 I CB -0.362 37.701 38.000 0.106 0.000 1.051 114 I HN 0.206 nan 8.210 nan 0.000 0.413 115 L N -0.284 120.890 121.223 -0.082 0.000 2.044 115 L HA -0.161 4.178 4.340 -0.003 0.000 0.205 115 L C 2.657 179.462 176.870 -0.108 0.000 1.075 115 L CA 1.455 56.207 54.840 -0.146 0.000 0.747 115 L CB -0.920 41.086 42.059 -0.088 0.000 0.903 115 L HN 0.218 nan 8.230 nan 0.000 0.435 116 T N -0.125 114.396 114.554 -0.055 0.000 2.699 116 T HA -0.189 4.159 4.350 -0.003 0.000 0.268 116 T C 1.826 176.488 174.700 -0.063 0.000 1.036 116 T CA 1.505 63.583 62.100 -0.038 0.000 1.147 116 T CB -0.699 68.156 68.868 -0.023 0.000 0.862 116 T HN 0.579 nan 8.240 nan 0.000 0.446 117 G N 1.435 110.175 108.800 -0.100 0.000 2.440 117 G HA2 -0.174 3.784 3.960 -0.003 0.000 0.218 117 G HA3 -0.174 3.784 3.960 -0.003 0.000 0.218 117 G C 1.527 176.415 174.900 -0.021 0.000 1.154 117 G CA 0.981 46.027 45.100 -0.089 0.000 0.767 117 G HN 0.451 nan 8.290 nan 0.000 0.552 118 L N 0.265 121.441 121.223 -0.077 0.000 2.046 118 L HA 0.029 4.367 4.340 -0.003 0.000 0.208 118 L C 2.501 179.376 176.870 0.008 0.000 1.077 118 L CA 1.851 56.644 54.840 -0.079 0.000 0.747 118 L CB -0.600 41.311 42.059 -0.246 0.000 0.896 118 L HN 0.206 nan 8.230 nan 0.000 0.432 119 L N -1.010 120.186 121.223 -0.046 0.000 2.056 119 L HA -0.126 4.212 4.340 -0.003 0.000 0.207 119 L C 2.452 179.298 176.870 -0.040 0.000 1.078 119 L CA 2.007 56.816 54.840 -0.052 0.000 0.749 119 L CB -1.017 41.005 42.059 -0.063 0.000 0.901 119 L HN 0.306 nan 8.230 nan 0.000 0.433 120 S N -0.458 115.229 115.700 -0.022 0.000 2.368 120 S HA -0.270 4.199 4.470 -0.003 0.000 0.226 120 S C 1.863 176.458 174.600 -0.009 0.000 1.044 120 S CA 2.141 60.320 58.200 -0.035 0.000 1.062 120 S CB -0.785 62.387 63.200 -0.046 0.000 0.931 120 S HN 0.564 nan 8.310 nan 0.000 0.440 121 F N 1.252 121.177 119.950 -0.041 0.000 2.171 121 F HA -0.127 4.398 4.527 -0.003 0.000 0.300 121 F C 2.458 178.253 175.800 -0.010 0.000 1.090 121 F CA 1.510 59.511 58.000 0.002 0.000 1.293 121 F CB -0.177 38.857 39.000 0.057 0.000 1.013 121 F HN 0.183 nan 8.300 nan 0.000 0.486 122 M N 0.104 119.843 119.600 0.231 0.000 2.086 122 M HA -0.161 4.318 4.480 -0.003 0.000 0.261 122 M C 2.112 178.294 176.300 -0.197 0.000 1.067 122 M CA 2.196 57.457 55.300 -0.066 0.000 1.116 122 M CB -0.285 32.245 32.600 -0.118 0.000 1.348 122 M HN 0.093 nan 8.290 nan 0.000 0.407 123 V N -1.829 118.006 119.914 -0.132 0.000 3.141 123 V HA -0.019 4.099 4.120 -0.003 0.000 0.265 123 V C 0.783 176.875 176.094 -0.003 0.000 1.126 123 V CA 0.694 62.990 62.300 -0.007 0.000 1.141 123 V CB -1.232 30.568 31.823 -0.038 0.000 0.743 123 V HN 0.438 nan 8.190 nan 0.000 0.492 124 E N 0.447 120.615 120.200 -0.054 0.000 2.855 124 E HA 0.295 4.643 4.350 -0.003 0.000 0.259 124 E C 0.592 177.159 176.600 -0.055 0.000 1.390 124 E CA -0.139 56.209 56.400 -0.087 0.000 1.069 124 E CB 0.407 29.992 29.700 -0.192 0.000 1.172 124 E HN 0.291 nan 8.360 nan 0.000 0.668 125 K N -0.469 119.892 120.400 -0.066 0.000 2.502 125 K HA 0.167 4.486 4.320 -0.003 0.000 0.211 125 K C 0.533 177.127 176.600 -0.011 0.000 1.259 125 K CA -0.058 56.205 56.287 -0.041 0.000 0.983 125 K CB 1.238 33.709 32.500 -0.048 0.000 1.054 125 K HN 0.486 nan 8.250 nan 0.000 0.572 126 G N 3.513 112.302 108.800 -0.018 0.000 2.562 126 G HA2 0.101 4.060 3.960 -0.003 0.000 0.233 126 G HA3 0.101 4.060 3.960 -0.003 0.000 0.233 126 G C -2.536 172.463 174.900 0.165 0.000 1.266 126 G CA -0.506 44.617 45.100 0.039 0.000 0.852 126 G HN -0.081 nan 8.290 nan 0.000 0.581 127 P HA 0.431 nan 4.420 nan 0.000 0.284 127 P C -0.313 177.097 177.300 0.184 0.000 1.253 127 P CA -0.303 62.877 63.100 0.133 0.000 0.800 127 P CB 1.656 33.401 31.700 0.073 0.000 0.961 128 T N 0.382 114.999 114.554 0.105 0.000 2.812 128 T HA 0.366 4.715 4.350 -0.003 0.000 0.294 128 T C -0.429 174.253 174.700 -0.030 0.000 1.159 128 T CA -0.889 61.209 62.100 -0.005 0.000 1.008 128 T CB 0.476 69.192 68.868 -0.255 0.000 1.289 128 T HN 0.232 nan 8.240 nan 0.000 0.514 129 L N 2.137 123.311 121.223 -0.081 0.000 2.578 129 L HA 0.377 4.715 4.340 -0.003 0.000 0.279 129 L C 1.386 178.208 176.870 -0.079 0.000 1.227 129 L CA 2.323 57.113 54.840 -0.083 0.000 0.900 129 L CB -0.745 41.242 42.059 -0.120 0.000 1.144 129 L HN 1.173 nan 8.230 nan 0.000 0.496 130 G N 2.343 111.122 108.800 -0.034 0.000 2.179 130 G HA2 -0.294 3.664 3.960 -0.003 0.000 0.260 130 G HA3 -0.294 3.664 3.960 -0.003 0.000 0.260 130 G C 0.366 175.332 174.900 0.111 0.000 0.977 130 G CA 0.487 45.590 45.100 0.004 0.000 0.641 130 G HN 1.230 nan 8.290 nan 0.000 0.533 131 S N 0.255 116.023 115.700 0.113 0.000 2.580 131 S HA 0.725 5.193 4.470 -0.003 0.000 0.274 131 S C 0.437 175.057 174.600 0.033 0.000 1.329 131 S CA -0.030 58.230 58.200 0.101 0.000 1.036 131 S CB 1.360 64.598 63.200 0.062 0.000 0.919 131 S HN 1.464 nan 8.310 nan 0.000 0.515 132 I N -1.246 119.319 120.570 -0.008 0.000 2.957 132 I HA 0.667 4.835 4.170 -0.003 0.000 0.310 132 I C -0.717 175.381 176.117 -0.032 0.000 1.063 132 I CA -1.165 60.128 61.300 -0.011 0.000 1.033 132 I CB 1.958 39.956 38.000 -0.002 0.000 1.230 132 I HN 0.562 nan 8.210 nan 0.000 0.447 133 E N 2.615 122.803 120.200 -0.020 0.000 2.133 133 E HA 0.476 4.824 4.350 -0.003 0.000 0.274 133 E C -0.762 175.825 176.600 -0.021 0.000 0.930 133 E CA -0.538 55.848 56.400 -0.024 0.000 0.770 133 E CB 1.970 31.661 29.700 -0.014 0.000 1.104 133 E HN 0.816 nan 8.360 nan 0.000 0.403 134 T N -0.772 113.762 114.554 -0.032 0.000 2.838 134 T HA 0.478 4.827 4.350 -0.003 0.000 0.292 134 T C 0.123 174.806 174.700 -0.029 0.000 1.113 134 T CA -0.933 61.153 62.100 -0.023 0.000 1.008 134 T CB 1.395 70.250 68.868 -0.022 0.000 1.259 134 T HN 0.311 nan 8.240 nan 0.000 0.520 135 S N -0.101 115.596 115.700 -0.005 0.000 2.632 135 S HA 0.288 4.756 4.470 -0.003 0.000 0.267 135 S C 0.198 174.754 174.600 -0.074 0.000 1.276 135 S CA -0.301 57.904 58.200 0.007 0.000 0.998 135 S CB 0.383 63.651 63.200 0.113 0.000 0.953 135 S HN 0.662 nan 8.310 nan 0.000 0.547 136 D N 0.396 120.692 120.400 -0.173 0.000 2.269 136 D HA 0.076 4.714 4.640 -0.003 0.000 0.208 136 D C 1.042 177.089 176.300 -0.422 0.000 0.963 136 D CA 0.884 54.662 54.000 -0.369 0.000 0.864 136 D CB -0.356 40.139 40.800 -0.508 0.000 0.936 136 D HN 0.620 nan 8.370 nan 0.000 0.505 137 F N 0.473 120.380 119.950 -0.072 0.000 2.512 137 F HA 0.007 4.533 4.527 -0.003 0.000 0.296 137 F C 2.413 178.187 175.800 -0.043 0.000 1.110 137 F CA 0.662 58.631 58.000 -0.052 0.000 1.446 137 F CB -0.502 38.476 39.000 -0.037 0.000 1.092 137 F HN -0.134 nan 8.300 nan 0.000 0.554 138 T N 0.101 114.710 114.554 0.092 0.000 2.698 138 T HA -0.131 4.217 4.350 -0.003 0.000 0.260 138 T C 1.962 176.664 174.700 0.003 0.000 1.044 138 T CA 1.129 63.257 62.100 0.046 0.000 1.149 138 T CB -0.184 68.701 68.868 0.029 0.000 0.864 138 T HN 0.132 nan 8.240 nan 0.000 0.419 139 K N 1.068 121.428 120.400 -0.066 0.000 2.074 139 K HA -0.118 4.200 4.320 -0.003 0.000 0.209 139 K C 2.547 179.103 176.600 -0.074 0.000 1.048 139 K CA 1.273 57.494 56.287 -0.110 0.000 0.926 139 K CB -0.204 32.103 32.500 -0.322 0.000 0.713 139 K HN 0.268 nan 8.250 nan 0.000 0.444 140 R N 0.658 121.093 120.500 -0.108 0.000 2.127 140 R HA -0.192 4.147 4.340 -0.003 0.000 0.238 140 R C 2.423 178.739 176.300 0.027 0.000 1.134 140 R CA 1.495 57.566 56.100 -0.049 0.000 0.975 140 R CB -0.184 30.070 30.300 -0.076 0.000 0.865 140 R HN 0.223 nan 8.270 nan 0.000 0.447 141 Q N 0.980 120.808 119.800 0.047 0.000 2.137 141 Q HA -0.001 4.337 4.340 -0.003 0.000 0.198 141 Q C 1.962 177.998 176.000 0.061 0.000 0.960 141 Q CA 1.039 56.877 55.803 0.059 0.000 0.847 141 Q CB -0.003 28.773 28.738 0.062 0.000 0.915 141 Q HN 0.293 nan 8.270 nan 0.000 0.448 142 L N -0.089 121.175 121.223 0.068 0.000 2.131 142 L HA -0.153 4.185 4.340 -0.003 0.000 0.210 142 L C 2.343 179.291 176.870 0.131 0.000 1.092 142 L CA 0.989 55.884 54.840 0.093 0.000 0.759 142 L CB -0.696 41.429 42.059 0.110 0.000 0.903 142 L HN 0.300 nan 8.230 nan 0.000 0.435 143 A N -0.248 122.661 122.820 0.148 0.000 1.873 143 A HA -0.121 4.198 4.320 -0.003 0.000 0.215 143 A C 2.324 179.942 177.584 0.056 0.000 1.186 143 A CA 1.624 53.742 52.037 0.135 0.000 0.616 143 A CB -0.733 18.352 19.000 0.142 0.000 0.823 143 A HN 0.171 nan 8.150 nan 0.000 0.442 144 V N -0.063 119.887 119.914 0.060 0.000 2.358 144 V HA -0.282 3.836 4.120 -0.003 0.000 0.246 144 V C 2.500 178.623 176.094 0.049 0.000 1.047 144 V CA 2.139 64.471 62.300 0.053 0.000 1.035 144 V CB -0.882 30.971 31.823 0.051 0.000 0.658 144 V HN 0.627 nan 8.190 nan 0.000 0.452 145 Q N 0.191 120.023 119.800 0.053 0.000 2.436 145 Q HA -0.117 4.222 4.340 -0.003 0.000 0.209 145 Q C 2.372 178.415 176.000 0.071 0.000 0.965 145 Q CA 1.355 57.195 55.803 0.063 0.000 0.910 145 Q CB -0.120 28.656 28.738 0.064 0.000 0.980 145 Q HN 0.842 nan 8.270 nan 0.000 0.491 146 S N 0.066 115.780 115.700 0.023 0.000 2.406 146 S HA -0.079 4.390 4.470 -0.003 0.000 0.228 146 S C 1.874 176.474 174.600 0.001 0.000 1.020 146 S CA 0.464 58.655 58.200 -0.015 0.000 0.965 146 S CB -0.329 62.758 63.200 -0.189 0.000 0.798 146 S HN 0.284 nan 8.310 nan 0.000 0.488 147 L N 1.515 122.739 121.223 0.002 0.000 1.976 147 L HA -0.057 4.281 4.340 -0.003 0.000 0.209 147 L C 3.280 180.116 176.870 -0.056 0.000 1.071 147 L CA 1.538 56.353 54.840 -0.042 0.000 0.746 147 L CB -1.204 40.850 42.059 -0.007 0.000 0.890 147 L HN 0.471 nan 8.230 nan 0.000 0.432 148 A N -0.270 122.549 122.820 -0.001 0.000 1.902 148 A HA -0.250 4.068 4.320 -0.003 0.000 0.217 148 A C 2.191 179.773 177.584 -0.002 0.000 1.181 148 A CA 1.362 53.396 52.037 -0.005 0.000 0.623 148 A CB -0.852 18.160 19.000 0.020 0.000 0.818 148 A HN 0.362 nan 8.150 nan 0.000 0.443 149 F N 1.661 121.557 119.950 -0.089 0.000 2.043 149 F HA -0.291 4.234 4.527 -0.003 0.000 0.297 149 F C 2.132 177.831 175.800 -0.169 0.000 1.121 149 F CA 2.425 60.372 58.000 -0.089 0.000 1.199 149 F CB -0.252 38.714 39.000 -0.056 0.000 0.968 149 F HN 0.237 nan 8.300 nan 0.000 0.478 150 N N 0.635 119.288 118.700 -0.079 0.000 2.166 150 N HA -0.158 4.580 4.740 -0.003 0.000 0.186 150 N C 1.986 177.179 175.510 -0.529 0.000 1.019 150 N CA 1.516 54.218 53.050 -0.580 0.000 0.856 150 N CB -0.629 37.088 38.487 -1.283 0.000 0.993 150 N HN 0.376 nan 8.380 nan 0.000 0.426 151 L N 0.743 121.786 121.223 -0.300 0.000 2.201 151 L HA -0.064 4.274 4.340 -0.003 0.000 0.212 151 L C 1.765 178.575 176.870 -0.100 0.000 1.105 151 L CA 0.934 55.699 54.840 -0.124 0.000 0.775 151 L CB -0.207 41.806 42.059 -0.077 0.000 0.913 151 L HN 0.100 nan 8.230 nan 0.000 0.440 152 K N -0.633 119.668 120.400 -0.166 0.000 2.486 152 K HA -0.056 4.263 4.320 -0.003 0.000 0.194 152 K C 0.291 176.789 176.600 -0.171 0.000 1.033 152 K CA 0.155 56.341 56.287 -0.167 0.000 1.004 152 K CB 0.017 32.381 32.500 -0.225 0.000 0.798 152 K HN 0.072 nan 8.250 nan 0.000 0.495 153 D N 1.314 121.615 120.400 -0.165 0.000 2.412 153 D HA 0.054 4.692 4.640 -0.003 0.000 0.224 153 D C 0.441 176.749 176.300 0.014 0.000 1.093 153 D CA -0.015 53.932 54.000 -0.089 0.000 0.850 153 D CB 1.203 41.957 40.800 -0.077 0.000 1.046 153 D HN -0.155 nan 8.370 nan 0.000 0.507 154 K N 2.441 122.836 120.400 -0.008 0.000 2.148 154 K HA -0.066 4.252 4.320 -0.003 0.000 0.204 154 K C 1.610 178.200 176.600 -0.017 0.000 1.050 154 K CA 0.685 56.967 56.287 -0.008 0.000 0.942 154 K CB 0.349 32.832 32.500 -0.027 0.000 0.724 154 K HN 0.297 nan 8.250 nan 0.000 0.446 155 V N 0.996 120.903 119.914 -0.012 0.000 2.343 155 V HA -0.242 3.876 4.120 -0.003 0.000 0.247 155 V C 1.956 177.997 176.094 -0.088 0.000 1.051 155 V CA 1.815 64.073 62.300 -0.070 0.000 1.036 155 V CB -0.549 31.249 31.823 -0.043 0.000 0.654 155 V HN 0.319 nan 8.190 nan 0.000 0.451 156 F N 0.481 120.317 119.950 -0.190 0.000 2.102 156 F HA -0.240 4.285 4.527 -0.003 0.000 0.298 156 F C 2.414 178.191 175.800 -0.037 0.000 1.105 156 F CA 2.085 59.967 58.000 -0.195 0.000 1.239 156 F CB -0.513 38.322 39.000 -0.275 0.000 0.991 156 F HN 0.144 nan 8.300 nan 0.000 0.474 157 C N 0.273 119.666 119.300 0.156 0.000 2.440 157 C HA -0.138 4.321 4.460 -0.003 0.000 0.278 157 C C 2.678 177.610 174.990 -0.097 0.000 1.295 157 C CA 1.348 60.404 59.018 0.064 0.000 1.738 157 C CB -1.213 26.587 27.740 0.099 0.000 1.987 157 C HN 0.661 nan 8.230 nan 0.000 0.492 158 E N 0.505 120.628 120.200 -0.128 0.000 2.152 158 E HA -0.096 4.252 4.350 -0.003 0.000 0.192 158 E C 1.907 178.339 176.600 -0.280 0.000 0.983 158 E CA 0.936 57.233 56.400 -0.171 0.000 0.818 158 E CB -0.053 29.557 29.700 -0.150 0.000 0.758 158 E HN 0.609 nan 8.360 nan 0.000 0.467 159 L N -0.602 120.351 121.223 -0.450 0.000 2.307 159 L HA 0.101 4.439 4.340 -0.003 0.000 0.211 159 L C 0.320 176.662 176.870 -0.879 0.000 1.099 159 L CA 0.136 54.536 54.840 -0.734 0.000 0.816 159 L CB 0.279 41.685 42.059 -1.088 0.000 0.952 159 L HN 0.093 nan 8.230 nan 0.000 0.455 160 F N -0.023 119.700 119.950 -0.379 0.000 2.627 160 F HA 0.308 4.834 4.527 -0.003 0.000 0.329 160 F C -1.512 174.096 175.800 -0.320 0.000 1.378 160 F CA -2.186 55.575 58.000 -0.400 0.000 1.134 160 F CB -0.087 38.501 39.000 -0.686 0.000 1.229 160 F HN -0.140 nan 8.300 nan 0.000 0.537 161 P HA -0.173 nan 4.420 nan 0.000 0.218 161 P C 1.144 178.434 177.300 -0.017 0.000 1.149 161 P CA 1.482 64.549 63.100 -0.054 0.000 0.817 161 P CB 0.485 32.150 31.700 -0.058 0.000 0.785 162 E N -0.118 120.084 120.200 0.003 0.000 2.150 162 E HA -0.063 4.286 4.350 -0.003 0.000 0.193 162 E C 2.134 178.745 176.600 0.019 0.000 0.985 162 E CA 0.800 57.211 56.400 0.019 0.000 0.814 162 E CB -0.713 29.010 29.700 0.037 0.000 0.752 162 E HN 0.194 nan 8.360 nan 0.000 0.466 163 V N 0.798 120.719 119.914 0.012 0.000 2.591 163 V HA -0.145 3.973 4.120 -0.003 0.000 0.249 163 V C 2.512 178.596 176.094 -0.017 0.000 1.053 163 V CA 0.753 63.050 62.300 -0.006 0.000 1.068 163 V CB -0.320 31.482 31.823 -0.035 0.000 0.689 163 V HN 0.036 nan 8.190 nan 0.000 0.462 164 V N -0.003 119.932 119.914 0.034 0.000 2.255 164 V HA -0.277 3.841 4.120 -0.003 0.000 0.247 164 V C 2.652 178.750 176.094 0.006 0.000 1.051 164 V CA 2.306 64.659 62.300 0.089 0.000 1.018 164 V CB -0.564 31.314 31.823 0.092 0.000 0.641 164 V HN 0.579 nan 8.190 nan 0.000 0.445 165 E N 0.005 120.205 120.200 -0.001 0.000 2.085 165 E HA -0.295 4.053 4.350 -0.003 0.000 0.194 165 E C 2.279 178.871 176.600 -0.015 0.000 0.994 165 E CA 1.926 58.323 56.400 -0.005 0.000 0.801 165 E CB -0.107 29.594 29.700 0.002 0.000 0.743 165 E HN 0.730 nan 8.360 nan 0.000 0.453 166 E N 0.121 120.308 120.200 -0.022 0.000 2.070 166 E HA -0.199 4.149 4.350 -0.003 0.000 0.197 166 E C 2.352 178.902 176.600 -0.084 0.000 1.004 166 E CA 1.385 57.772 56.400 -0.021 0.000 0.805 166 E CB -0.128 29.577 29.700 0.009 0.000 0.744 166 E HN 0.289 nan 8.360 nan 0.000 0.451 167 I N 0.693 121.131 120.570 -0.220 0.000 2.179 167 I HA -0.278 3.891 4.170 -0.003 0.000 0.242 167 I C 2.491 178.555 176.117 -0.087 0.000 1.088 167 I CA 0.961 62.111 61.300 -0.250 0.000 1.357 167 I CB -0.208 37.601 38.000 -0.318 0.000 1.051 167 I HN 0.047 nan 8.210 nan 0.000 0.409 168 K N 0.758 121.127 120.400 -0.052 0.000 2.057 168 K HA -0.255 4.063 4.320 -0.003 0.000 0.207 168 K C 2.015 178.611 176.600 -0.007 0.000 1.049 168 K CA 1.692 57.966 56.287 -0.021 0.000 0.931 168 K CB -0.555 31.938 32.500 -0.011 0.000 0.714 168 K HN 0.542 nan 8.250 nan 0.000 0.440 169 Q N 1.299 121.098 119.800 -0.002 0.000 2.291 169 Q HA -0.154 4.185 4.340 -0.003 0.000 0.206 169 Q C 1.850 177.864 176.000 0.023 0.000 0.976 169 Q CA 1.546 57.357 55.803 0.013 0.000 0.875 169 Q CB -0.032 28.717 28.738 0.019 0.000 0.927 169 Q HN 0.171 nan 8.270 nan 0.000 0.450 170 K N -0.013 120.402 120.400 0.025 0.000 2.305 170 K HA 0.000 4.318 4.320 -0.003 0.000 0.199 170 K C 0.532 177.154 176.600 0.037 0.000 1.047 170 K CA 0.201 56.517 56.287 0.047 0.000 0.976 170 K CB 0.331 32.877 32.500 0.078 0.000 0.765 170 K HN 0.318 nan 8.250 nan 0.000 0.474 171 Q N 0.000 119.812 119.800 0.020 0.000 2.315 171 Q HA 0.000 4.338 4.340 -0.003 0.000 0.214 171 Q CA 0.000 55.813 55.803 0.017 0.000 1.022 171 Q CB 0.000 28.742 28.738 0.006 0.000 1.108 171 Q HN 0.000 nan 8.270 nan 0.000 0.481