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 1f3u_1_D DATA FIRST_RESID 7 DATA SEQUENCE SSQNVTEYVV RVPKNTTKKY NIMAFNAADK VNFATWNQAR LERDLSNKKI DATA SEQUENCE YQEEEMPXXX XXXXXXRKLR EEARRKKYGI VLKEFRPEDQ PWLLRVNGKS DATA SEQUENCE GRKFKGIKKG GVTENTSYYI FTQCPDGAFE AFPVHNWYNF TPLARHRTLT DATA SEQUENCE AEEAEEEWER RN 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.599 174.600 -0.002 0.000 1.055 7 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 7 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 8 S N 1.586 117.285 115.700 -0.002 0.000 2.619 8 S HA 0.649 5.120 4.470 0.002 0.000 0.280 8 S C -1.648 172.951 174.600 -0.001 0.000 1.150 8 S CA -0.232 57.967 58.200 -0.002 0.000 0.978 8 S CB 1.267 64.466 63.200 -0.002 0.000 1.041 8 S HN 0.295 nan 8.310 nan 0.000 0.485 9 Q N 2.826 122.625 119.800 -0.002 0.000 2.347 9 Q HA 0.390 4.732 4.340 0.002 0.000 0.271 9 Q C -1.158 174.841 176.000 -0.002 0.000 1.064 9 Q CA -0.864 54.939 55.803 -0.001 0.000 0.800 9 Q CB 1.987 30.724 28.738 -0.002 0.000 1.304 9 Q HN 0.685 nan 8.270 nan 0.000 0.438 10 N N 1.805 120.505 118.700 0.001 0.000 2.426 10 N HA 0.342 5.083 4.740 0.002 0.000 0.275 10 N C -1.435 174.076 175.510 0.001 0.000 1.019 10 N CA -0.034 53.016 53.050 0.000 0.000 0.941 10 N CB 1.250 39.739 38.487 0.004 0.000 1.123 10 N HN 0.255 nan 8.380 nan 0.000 0.486 11 V N 2.401 122.311 119.914 -0.007 0.000 2.604 11 V HA 0.463 4.584 4.120 0.002 0.000 0.305 11 V C -0.052 176.024 176.094 -0.030 0.000 1.043 11 V CA -0.647 61.647 62.300 -0.010 0.000 0.888 11 V CB 1.866 33.680 31.823 -0.014 0.000 0.995 11 V HN 0.599 nan 8.190 nan 0.000 0.429 12 T N 3.915 118.452 114.554 -0.028 0.000 2.812 12 T HA 0.546 4.898 4.350 0.002 0.000 0.282 12 T C -0.669 173.944 174.700 -0.146 0.000 0.990 12 T CA -0.533 61.501 62.100 -0.110 0.000 0.960 12 T CB 1.385 70.230 68.868 -0.039 0.000 0.948 12 T HN 0.740 nan 8.240 nan 0.000 0.438 13 E N 1.740 121.774 120.200 -0.278 0.000 2.222 13 E HA 0.516 4.868 4.350 0.002 0.000 0.267 13 E C -1.423 174.990 176.600 -0.311 0.000 0.884 13 E CA -0.803 55.498 56.400 -0.165 0.000 0.764 13 E CB 1.888 31.548 29.700 -0.066 0.000 1.169 13 E HN 0.544 nan 8.360 nan 0.000 0.413 14 Y N 0.154 120.519 120.300 0.107 0.000 2.462 14 Y HA 0.331 4.882 4.550 0.002 0.000 0.346 14 Y C -0.002 175.983 175.900 0.142 0.000 0.976 14 Y CA -1.050 57.154 58.100 0.174 0.000 1.044 14 Y CB 1.284 39.981 38.460 0.395 0.000 1.230 14 Y HN 0.209 nan 8.280 nan 0.000 0.455 15 V N 3.684 123.755 119.914 0.261 0.000 2.686 15 V HA 0.289 4.410 4.120 0.002 0.000 0.295 15 V C -0.250 175.960 176.094 0.193 0.000 1.055 15 V CA -0.509 61.888 62.300 0.162 0.000 1.050 15 V CB 1.163 33.042 31.823 0.094 0.000 0.984 15 V HN 0.542 nan 8.190 nan 0.000 0.482 16 V N 6.122 126.104 119.914 0.112 0.000 2.448 16 V HA 0.549 4.670 4.120 0.002 0.000 0.295 16 V C 0.013 176.082 176.094 -0.043 0.000 1.025 16 V CA -0.785 61.548 62.300 0.056 0.000 0.859 16 V CB 1.690 33.539 31.823 0.044 0.000 0.988 16 V HN 0.822 nan 8.190 nan 0.000 0.431 17 R N 2.824 123.259 120.500 -0.109 0.000 2.711 17 R HA 0.790 5.132 4.340 0.002 0.000 0.284 17 R C -1.418 174.722 176.300 -0.267 0.000 0.968 17 R CA -0.788 55.226 56.100 -0.143 0.000 0.924 17 R CB 2.540 32.778 30.300 -0.104 0.000 1.162 17 R HN 0.478 nan 8.270 nan 0.000 0.465 18 V N 3.596 123.377 119.914 -0.221 0.000 2.315 18 V HA 0.220 4.341 4.120 0.002 0.000 0.265 18 V C -2.241 173.757 176.094 -0.160 0.000 1.019 18 V CA -1.663 60.483 62.300 -0.258 0.000 0.824 18 V CB 0.933 32.650 31.823 -0.177 0.000 1.072 18 V HN 0.668 nan 8.190 nan 0.000 0.448 19 P HA 0.197 nan 4.420 nan 0.000 0.262 19 P C 0.656 177.989 177.300 0.056 0.000 1.199 19 P CA 0.075 63.162 63.100 -0.022 0.000 0.763 19 P CB 0.735 32.474 31.700 0.065 0.000 0.790 20 K N 1.575 122.006 120.400 0.052 0.000 2.305 20 K HA -0.000 4.321 4.320 0.002 0.000 0.199 20 K C 0.885 177.536 176.600 0.084 0.000 1.047 20 K CA 0.290 56.616 56.287 0.065 0.000 0.976 20 K CB -0.097 32.429 32.500 0.042 0.000 0.765 20 K HN 0.630 nan 8.250 nan 0.000 0.474 21 N N 0.732 119.485 118.700 0.088 0.000 2.525 21 N HA 0.083 4.824 4.740 0.002 0.000 0.271 21 N C -0.643 174.952 175.510 0.141 0.000 1.194 21 N CA 0.020 53.124 53.050 0.090 0.000 0.964 21 N CB 1.431 39.961 38.487 0.072 0.000 1.126 21 N HN -0.221 nan 8.380 nan 0.000 0.452 22 T N -0.461 114.156 114.554 0.105 0.000 3.588 22 T HA 0.030 4.381 4.350 0.002 0.000 0.428 22 T C -0.231 174.488 174.700 0.031 0.000 1.584 22 T CA -0.454 61.708 62.100 0.104 0.000 1.128 22 T CB 0.232 69.209 68.868 0.181 0.000 1.488 22 T HN 0.756 nan 8.240 nan 0.000 0.460 23 T N 1.313 115.860 114.554 -0.013 0.000 3.134 23 T HA 0.472 4.823 4.350 0.002 0.000 0.260 23 T C 0.282 174.923 174.700 -0.098 0.000 1.027 23 T CA -0.283 61.792 62.100 -0.042 0.000 0.913 23 T CB -0.088 68.757 68.868 -0.038 0.000 1.046 23 T HN 0.561 nan 8.240 nan 0.000 0.553 24 K N 0.810 121.123 120.400 -0.144 0.000 2.443 24 K HA 0.624 4.945 4.320 0.002 0.000 0.251 24 K C -0.967 175.477 176.600 -0.260 0.000 0.972 24 K CA -1.122 54.995 56.287 -0.284 0.000 0.833 24 K CB 1.764 33.932 32.500 -0.553 0.000 1.317 24 K HN -0.133 nan 8.250 nan 0.000 0.441 25 K N 1.884 122.108 120.400 -0.294 0.000 2.292 25 K HA 0.343 4.664 4.320 0.002 0.000 0.257 25 K C -1.184 175.295 176.600 -0.201 0.000 0.940 25 K CA -0.637 55.558 56.287 -0.153 0.000 0.811 25 K CB 1.179 33.605 32.500 -0.124 0.000 1.120 25 K HN 0.477 nan 8.250 nan 0.000 0.428 26 Y N 1.552 121.834 120.300 -0.030 0.000 2.328 26 Y HA 0.318 4.869 4.550 0.002 0.000 0.337 26 Y C 0.573 176.511 175.900 0.063 0.000 1.008 26 Y CA -0.484 57.604 58.100 -0.020 0.000 1.129 26 Y CB 1.128 39.567 38.460 -0.036 0.000 1.185 26 Y HN 0.393 nan 8.280 nan 0.000 0.476 27 N N 2.879 121.662 118.700 0.137 0.000 2.381 27 N HA 0.477 5.219 4.740 0.002 0.000 0.294 27 N C -1.305 174.204 175.510 -0.001 0.000 1.216 27 N CA -0.625 52.502 53.050 0.128 0.000 0.803 27 N CB 2.449 41.055 38.487 0.198 0.000 1.372 27 N HN 0.352 nan 8.380 nan 0.000 0.500 28 I N 1.311 121.827 120.570 -0.091 0.000 2.392 28 I HA 0.335 4.507 4.170 0.002 0.000 0.295 28 I C 0.171 176.150 176.117 -0.231 0.000 0.985 28 I CA -0.366 60.721 61.300 -0.356 0.000 1.221 28 I CB 1.322 38.727 38.000 -0.992 0.000 1.366 28 I HN 0.413 nan 8.210 nan 0.000 0.467 29 M N 6.527 125.990 119.600 -0.228 0.000 2.043 29 M HA 0.616 5.097 4.480 0.002 0.000 0.322 29 M C -1.046 175.112 176.300 -0.237 0.000 0.962 29 M CA -0.478 54.722 55.300 -0.167 0.000 0.927 29 M CB 1.153 33.565 32.600 -0.314 0.000 1.466 29 M HN 0.662 nan 8.290 nan 0.000 0.412 30 A N 5.060 127.775 122.820 -0.175 0.000 2.304 30 A HA 0.827 5.148 4.320 0.002 0.000 0.323 30 A C -1.611 175.863 177.584 -0.183 0.000 1.195 30 A CA -0.429 51.554 52.037 -0.090 0.000 0.826 30 A CB 0.555 19.622 19.000 0.112 0.000 1.184 30 A HN 0.816 nan 8.150 nan 0.000 0.496 31 F N 1.564 121.594 119.950 0.135 0.000 2.532 31 F HA 0.380 4.910 4.527 0.005 0.000 0.321 31 F C 0.607 176.482 175.800 0.125 0.000 1.089 31 F CA -0.787 57.291 58.000 0.130 0.000 0.926 31 F CB 1.681 40.688 39.000 0.012 0.000 1.168 31 F HN 0.601 nan 8.300 nan 0.000 0.459 32 N N 1.307 120.204 118.700 0.329 0.000 2.530 32 N HA 0.177 4.918 4.740 0.002 0.000 0.273 32 N C 0.771 176.392 175.510 0.185 0.000 1.173 32 N CA 0.331 53.515 53.050 0.223 0.000 0.967 32 N CB 1.785 40.390 38.487 0.197 0.000 1.109 32 N HN 0.837 nan 8.380 nan 0.000 0.453 33 A N 3.722 126.620 122.820 0.130 0.000 1.978 33 A HA -0.119 4.203 4.320 0.002 0.000 0.220 33 A C 2.030 179.661 177.584 0.079 0.000 1.170 33 A CA 1.946 54.035 52.037 0.088 0.000 0.636 33 A CB -0.676 18.364 19.000 0.068 0.000 0.810 33 A HN 0.789 nan 8.150 nan 0.000 0.448 34 A N -0.296 122.579 122.820 0.092 0.000 2.015 34 A HA -0.115 4.206 4.320 0.002 0.000 0.219 34 A C 1.493 179.134 177.584 0.094 0.000 1.163 34 A CA 1.541 53.626 52.037 0.080 0.000 0.646 34 A CB -0.322 18.724 19.000 0.077 0.000 0.806 34 A HN 0.465 nan 8.150 nan 0.000 0.448 35 D N -0.138 120.345 120.400 0.139 0.000 2.349 35 D HA 0.041 4.682 4.640 0.002 0.000 0.224 35 D C -0.280 176.100 176.300 0.133 0.000 1.029 35 D CA 0.208 54.313 54.000 0.174 0.000 0.879 35 D CB -0.144 40.842 40.800 0.310 0.000 0.906 35 D HN 0.384 nan 8.370 nan 0.000 0.528 36 K N 0.564 121.006 120.400 0.071 0.000 4.814 36 K HA -0.156 4.165 4.320 0.002 0.000 0.295 36 K C -0.710 175.858 176.600 -0.054 0.000 0.828 36 K CA -0.010 56.279 56.287 0.002 0.000 0.895 36 K CB -0.948 31.555 32.500 0.005 0.000 1.810 36 K HN -0.003 nan 8.250 nan 0.000 0.418 37 V N 2.229 122.034 119.914 -0.183 0.000 2.432 37 V HA 0.195 4.316 4.120 0.002 0.000 0.275 37 V C 0.513 176.218 176.094 -0.649 0.000 1.043 37 V CA -0.444 61.593 62.300 -0.437 0.000 0.925 37 V CB 1.473 32.742 31.823 -0.924 0.000 0.985 37 V HN 0.602 nan 8.190 nan 0.000 0.466 38 N N 3.142 121.488 118.700 -0.590 0.000 2.540 38 N HA 0.345 5.087 4.740 0.002 0.000 0.275 38 N C 0.455 175.551 175.510 -0.689 0.000 1.053 38 N CA -0.541 52.154 53.050 -0.592 0.000 0.876 38 N CB 0.841 39.175 38.487 -0.254 0.000 1.284 38 N HN 0.472 nan 8.380 nan 0.000 0.518 39 F N 2.219 121.738 119.950 -0.718 0.000 2.250 39 F HA -0.139 4.388 4.527 0.001 0.000 0.301 39 F C 2.561 178.110 175.800 -0.419 0.000 1.077 39 F CA 0.926 58.280 58.000 -1.077 0.000 1.348 39 F CB -0.183 38.217 39.000 -0.999 0.000 1.040 39 F HN 0.582 nan 8.300 nan 0.000 0.509 40 A N 0.499 123.259 122.820 -0.100 0.000 1.958 40 A HA -0.303 4.018 4.320 0.002 0.000 0.221 40 A C 2.321 179.942 177.584 0.062 0.000 1.178 40 A CA 2.518 54.549 52.037 -0.009 0.000 0.642 40 A CB -1.483 17.503 19.000 -0.025 0.000 0.816 40 A HN 0.452 nan 8.150 nan 0.000 0.453 41 T N -4.622 109.990 114.554 0.097 0.000 3.035 41 T HA -0.049 4.303 4.350 0.002 0.000 0.268 41 T C 0.393 175.274 174.700 0.301 0.000 1.109 41 T CA 0.218 62.421 62.100 0.172 0.000 1.119 41 T CB -0.420 68.547 68.868 0.165 0.000 0.900 41 T HN 0.358 nan 8.240 nan 0.000 0.503 42 W N 2.106 123.415 121.300 0.016 0.000 2.170 42 W HA 0.496 5.155 4.660 -0.001 0.000 0.336 42 W C 1.155 177.686 176.519 0.020 0.000 1.283 42 W CA -1.207 56.156 57.345 0.030 0.000 1.224 42 W CB 0.152 29.651 29.460 0.066 0.000 1.132 42 W HN 0.110 nan 8.180 nan 0.000 0.571 43 N N -0.119 118.706 118.700 0.209 0.000 2.297 43 N HA -0.018 4.723 4.740 0.002 0.000 0.247 43 N C -0.639 174.921 175.510 0.082 0.000 1.138 43 N CA 0.187 53.307 53.050 0.117 0.000 0.813 43 N CB 0.783 39.311 38.487 0.069 0.000 1.496 43 N HN 0.606 nan 8.380 nan 0.000 0.480 44 Q N 0.107 119.937 119.800 0.050 0.000 2.377 44 Q HA 0.824 5.166 4.340 0.002 0.000 0.279 44 Q C -1.750 174.224 176.000 -0.044 0.000 1.049 44 Q CA -1.117 54.693 55.803 0.013 0.000 0.825 44 Q CB 2.995 31.730 28.738 -0.005 0.000 1.401 44 Q HN 0.004 nan 8.270 nan 0.000 0.404 45 A N 2.031 124.824 122.820 -0.045 0.000 2.520 45 A HA 0.766 5.088 4.320 0.002 0.000 0.298 45 A C -1.345 176.198 177.584 -0.069 0.000 1.051 45 A CA -0.909 51.056 52.037 -0.118 0.000 0.690 45 A CB 1.786 20.699 19.000 -0.146 0.000 1.281 45 A HN 0.686 nan 8.150 nan 0.000 0.402 46 R N 1.069 121.527 120.500 -0.071 0.000 2.360 46 R HA 0.520 4.861 4.340 0.002 0.000 0.318 46 R C -1.695 174.611 176.300 0.011 0.000 0.950 46 R CA -0.694 55.395 56.100 -0.019 0.000 0.837 46 R CB 1.862 32.158 30.300 -0.006 0.000 1.165 46 R HN 0.495 nan 8.270 nan 0.000 0.458 47 L N 2.971 124.214 121.223 0.032 0.000 2.316 47 L HA 0.409 4.750 4.340 0.002 0.000 0.280 47 L C -0.939 176.088 176.870 0.262 0.000 1.006 47 L CA -0.036 54.861 54.840 0.094 0.000 0.836 47 L CB 1.302 43.303 42.059 -0.096 0.000 1.221 47 L HN 0.593 nan 8.230 nan 0.000 0.418 48 E N 3.923 124.334 120.200 0.351 0.000 2.367 48 E HA 0.542 4.893 4.350 0.002 0.000 0.273 48 E C -0.868 175.844 176.600 0.187 0.000 0.903 48 E CA -1.101 55.475 56.400 0.293 0.000 0.764 48 E CB 1.659 31.433 29.700 0.122 0.000 1.252 48 E HN 0.353 nan 8.360 nan 0.000 0.446 49 R N 1.261 121.678 120.500 -0.139 0.000 2.738 49 R HA 0.132 4.473 4.340 0.002 0.000 0.268 49 R C -0.423 175.750 176.300 -0.211 0.000 1.062 49 R CA 0.114 55.956 56.100 -0.430 0.000 1.158 49 R CB 0.342 30.320 30.300 -0.537 0.000 1.046 49 R HN 0.580 nan 8.270 nan 0.000 0.493 50 D N 2.552 122.812 120.400 -0.233 0.000 2.392 50 D HA 0.158 4.799 4.640 0.002 0.000 0.228 50 D C 0.217 176.411 176.300 -0.177 0.000 1.074 50 D CA -0.258 53.647 54.000 -0.157 0.000 0.838 50 D CB 0.904 41.622 40.800 -0.137 0.000 1.067 50 D HN 0.310 nan 8.370 nan 0.000 0.511 51 L N 2.669 123.806 121.223 -0.142 0.000 2.818 51 L HA 0.079 4.420 4.340 0.002 0.000 0.243 51 L C 2.051 178.839 176.870 -0.137 0.000 1.185 51 L CA -0.163 54.591 54.840 -0.143 0.000 0.988 51 L CB 0.283 42.280 42.059 -0.104 0.000 1.292 51 L HN 0.226 nan 8.230 nan 0.000 0.519 52 S N 0.499 116.119 115.700 -0.133 0.000 2.374 52 S HA -0.129 4.342 4.470 0.002 0.000 0.227 52 S C 1.124 175.638 174.600 -0.144 0.000 1.037 52 S CA 1.336 59.469 58.200 -0.112 0.000 1.024 52 S CB -0.171 62.972 63.200 -0.096 0.000 0.861 52 S HN 0.494 nan 8.310 nan 0.000 0.456 53 N N 1.313 119.866 118.700 -0.244 0.000 3.131 53 N HA 0.167 4.909 4.740 0.002 0.000 0.312 53 N C 0.857 176.099 175.510 -0.447 0.000 1.433 53 N CA -0.104 52.730 53.050 -0.360 0.000 1.141 53 N CB 0.707 38.867 38.487 -0.544 0.000 1.431 53 N HN 0.263 nan 8.380 nan 0.000 0.523 54 K N 0.642 120.923 120.400 -0.199 0.000 1.984 54 K HA -0.032 4.289 4.320 0.002 0.000 0.209 54 K C 0.374 176.998 176.600 0.040 0.000 1.046 54 K CA 1.159 57.397 56.287 -0.081 0.000 0.934 54 K CB 0.351 32.823 32.500 -0.046 0.000 0.717 54 K HN 0.094 nan 8.250 nan 0.000 0.438 55 K N 0.455 120.848 120.400 -0.012 0.000 2.139 55 K HA 0.380 4.701 4.320 0.002 0.000 0.243 55 K C -0.183 176.388 176.600 -0.049 0.000 0.983 55 K CA -0.644 55.606 56.287 -0.060 0.000 0.890 55 K CB 1.714 34.112 32.500 -0.171 0.000 1.090 55 K HN 0.292 nan 8.250 nan 0.000 0.445 56 I N 0.819 121.261 120.570 -0.214 0.000 2.702 56 I HA 0.235 4.407 4.170 0.002 0.000 0.287 56 I C -1.796 174.093 176.117 -0.381 0.000 1.342 56 I CA -0.695 60.516 61.300 -0.149 0.000 1.063 56 I CB 1.156 39.210 38.000 0.090 0.000 1.331 56 I HN 0.477 nan 8.210 nan 0.000 0.427 57 Y N 6.300 126.573 120.300 -0.045 0.000 2.335 57 Y HA 0.473 5.025 4.550 0.002 0.000 0.339 57 Y C 0.098 175.954 175.900 -0.073 0.000 0.987 57 Y CA -0.256 57.802 58.100 -0.069 0.000 1.140 57 Y CB 1.506 39.942 38.460 -0.041 0.000 1.173 57 Y HN 0.498 nan 8.280 nan 0.000 0.486 58 Q N 2.656 122.470 119.800 0.024 0.000 2.337 58 Q HA 0.271 4.612 4.340 0.002 0.000 0.266 58 Q C -0.932 175.082 176.000 0.024 0.000 1.023 58 Q CA -0.896 54.902 55.803 -0.007 0.000 0.829 58 Q CB 1.577 30.261 28.738 -0.090 0.000 1.306 58 Q HN 0.700 nan 8.270 nan 0.000 0.449 59 E N 2.084 122.299 120.200 0.026 0.000 2.392 59 E HA 0.015 4.366 4.350 0.002 0.000 0.264 59 E C -1.046 175.628 176.600 0.124 0.000 1.024 59 E CA 0.240 56.675 56.400 0.059 0.000 0.903 59 E CB 0.829 30.513 29.700 -0.026 0.000 0.963 59 E HN 0.466 nan 8.360 nan 0.000 0.432 60 E N 3.020 123.335 120.200 0.191 0.000 2.292 60 E HA 0.119 4.470 4.350 0.002 0.000 0.272 60 E C -1.285 175.401 176.600 0.144 0.000 0.881 60 E CA -0.608 55.887 56.400 0.159 0.000 0.754 60 E CB 1.461 31.194 29.700 0.054 0.000 1.201 60 E HN 0.490 nan 8.360 nan 0.000 0.425 61 E N 3.665 123.857 120.200 -0.014 0.000 2.413 61 E HA 0.032 4.384 4.350 0.002 0.000 0.263 61 E C -0.096 176.366 176.600 -0.230 0.000 1.015 61 E CA -0.292 55.865 56.400 -0.405 0.000 0.916 61 E CB 0.609 30.085 29.700 -0.373 0.000 0.947 61 E HN 0.395 nan 8.360 nan 0.000 0.440 62 M N 4.147 123.588 119.600 -0.265 0.000 2.238 62 M HA 0.190 4.672 4.480 0.002 0.000 0.347 62 M C -1.766 174.466 176.300 -0.114 0.000 1.173 62 M CA -1.380 53.838 55.300 -0.136 0.000 1.147 62 M CB -0.520 32.012 32.600 -0.112 0.000 1.547 62 M HN 0.421 nan 8.290 nan 0.000 0.455 74 K N 0.518 120.913 120.400 -0.009 0.000 2.512 74 K HA 0.499 4.820 4.320 0.002 0.000 0.263 74 K C -0.905 175.689 176.600 -0.009 0.000 0.966 74 K CA -0.894 55.389 56.287 -0.008 0.000 0.851 74 K CB 1.711 34.206 32.500 -0.008 0.000 1.395 74 K HN 0.344 nan 8.250 nan 0.000 0.440 75 L N 2.045 123.264 121.223 -0.007 0.000 2.467 75 L HA 0.229 4.571 4.340 0.002 0.000 0.270 75 L C 0.518 177.381 176.870 -0.010 0.000 1.205 75 L CA -0.469 54.366 54.840 -0.008 0.000 0.828 75 L CB 0.290 42.346 42.059 -0.005 0.000 1.101 75 L HN 0.560 nan 8.230 nan 0.000 0.479 76 R N 1.638 122.131 120.500 -0.012 0.000 2.623 76 R HA 0.053 4.394 4.340 0.002 0.000 0.271 76 R C -0.237 176.056 176.300 -0.012 0.000 1.043 76 R CA -0.426 55.665 56.100 -0.016 0.000 1.083 76 R CB 0.207 30.497 30.300 -0.016 0.000 0.974 76 R HN 0.408 nan 8.270 nan 0.000 0.436 77 E N 2.491 122.681 120.200 -0.016 0.000 2.390 77 E HA -0.016 4.335 4.350 0.002 0.000 0.261 77 E C -0.086 176.514 176.600 0.000 0.000 1.076 77 E CA 0.102 56.498 56.400 -0.007 0.000 0.905 77 E CB 0.576 30.271 29.700 -0.008 0.000 0.984 77 E HN 0.439 nan 8.360 nan 0.000 0.427 78 E N 0.290 120.495 120.200 0.008 0.000 2.392 78 E HA 0.119 4.471 4.350 0.002 0.000 0.259 78 E C 0.996 177.611 176.600 0.025 0.000 1.108 78 E CA -0.041 56.367 56.400 0.014 0.000 0.916 78 E CB 0.719 30.427 29.700 0.014 0.000 0.989 78 E HN 0.587 nan 8.360 nan 0.000 0.432 79 A N 2.999 125.838 122.820 0.031 0.000 1.948 79 A HA -0.268 4.054 4.320 0.002 0.000 0.220 79 A C 1.955 179.580 177.584 0.068 0.000 1.177 79 A CA 2.056 54.124 52.037 0.052 0.000 0.636 79 A CB -0.618 18.410 19.000 0.047 0.000 0.815 79 A HN 0.746 nan 8.150 nan 0.000 0.449 80 R N -1.066 119.462 120.500 0.047 0.000 2.293 80 R HA -0.011 4.330 4.340 0.002 0.000 0.219 80 R C 1.121 177.453 176.300 0.054 0.000 1.091 80 R CA 1.415 57.542 56.100 0.044 0.000 1.004 80 R CB -0.200 30.116 30.300 0.027 0.000 0.865 80 R HN 0.416 nan 8.270 nan 0.000 0.469 81 R N 0.696 121.230 120.500 0.057 0.000 2.596 81 R HA 0.224 4.566 4.340 0.002 0.000 0.369 81 R C -0.444 175.897 176.300 0.068 0.000 1.042 81 R CA -0.322 55.812 56.100 0.057 0.000 1.120 81 R CB 0.785 31.104 30.300 0.032 0.000 1.353 81 R HN 0.101 nan 8.270 nan 0.000 0.564 82 K N 1.828 122.288 120.400 0.099 0.000 2.414 82 K HA 0.039 4.360 4.320 0.002 0.000 0.272 82 K C -0.056 176.585 176.600 0.067 0.000 0.993 82 K CA 0.718 57.029 56.287 0.039 0.000 0.964 82 K CB 0.636 33.149 32.500 0.022 0.000 0.925 82 K HN -0.106 nan 8.250 nan 0.000 0.487 83 K N 2.302 122.631 120.400 -0.119 0.000 2.138 83 K HA 0.323 4.644 4.320 0.002 0.000 0.263 83 K C -0.981 175.449 176.600 -0.282 0.000 0.965 83 K CA -0.560 55.694 56.287 -0.054 0.000 0.868 83 K CB 0.867 33.337 32.500 -0.049 0.000 1.083 83 K HN 0.333 nan 8.250 nan 0.000 0.443 84 Y N -0.637 119.659 120.300 -0.008 0.000 2.576 84 Y HA 0.572 5.123 4.550 0.002 0.000 0.346 84 Y C 0.595 176.488 175.900 -0.011 0.000 1.018 84 Y CA -0.810 57.285 58.100 -0.009 0.000 1.050 84 Y CB 2.370 40.825 38.460 -0.008 0.000 1.280 84 Y HN 0.755 nan 8.280 nan 0.000 0.474 85 G N 0.409 109.297 108.800 0.147 0.000 3.222 85 G HA2 0.771 4.733 3.960 0.002 0.000 0.263 85 G HA3 0.771 4.733 3.960 0.002 0.000 0.263 85 G C -1.325 173.627 174.900 0.085 0.000 1.312 85 G CA -0.937 44.210 45.100 0.078 0.000 0.934 85 G HN 0.744 nan 8.290 nan 0.000 0.577 86 I N -3.002 117.601 120.570 0.054 0.000 2.969 86 I HA 0.853 5.024 4.170 0.002 0.000 0.307 86 I C -1.429 174.728 176.117 0.068 0.000 1.149 86 I CA -1.254 60.086 61.300 0.066 0.000 1.008 86 I CB 2.270 40.304 38.000 0.058 0.000 1.232 86 I HN 0.335 nan 8.210 nan 0.000 0.435 87 V N 3.975 123.928 119.914 0.065 0.000 2.760 87 V HA 0.390 4.511 4.120 0.002 0.000 0.309 87 V C -0.666 175.408 176.094 -0.034 0.000 1.077 87 V CA -0.652 61.654 62.300 0.010 0.000 0.910 87 V CB 2.192 33.981 31.823 -0.056 0.000 1.008 87 V HN 0.652 nan 8.190 nan 0.000 0.424 88 L N 5.782 126.964 121.223 -0.068 0.000 2.290 88 L HA 0.490 4.832 4.340 0.002 0.000 0.284 88 L C -0.096 176.565 176.870 -0.348 0.000 1.078 88 L CA 0.454 55.131 54.840 -0.271 0.000 0.815 88 L CB 0.522 42.458 42.059 -0.205 0.000 1.162 88 L HN 0.572 nan 8.230 nan 0.000 0.435 89 K N 4.631 124.716 120.400 -0.524 0.000 2.274 89 K HA 0.403 4.725 4.320 0.002 0.000 0.262 89 K C -0.968 175.339 176.600 -0.488 0.000 0.961 89 K CA -0.699 55.111 56.287 -0.794 0.000 0.833 89 K CB 1.416 32.952 32.500 -1.605 0.000 1.102 89 K HN 0.509 nan 8.250 nan 0.000 0.436 90 E N 3.018 123.140 120.200 -0.130 0.000 2.146 90 E HA 0.179 4.531 4.350 0.002 0.000 0.282 90 E C -0.600 176.326 176.600 0.543 0.000 0.989 90 E CA -0.409 56.101 56.400 0.184 0.000 0.799 90 E CB 0.699 30.483 29.700 0.140 0.000 1.088 90 E HN 0.290 nan 8.360 nan 0.000 0.397 91 F N 1.778 121.964 119.950 0.393 0.000 2.412 91 F HA 0.150 4.679 4.527 0.003 0.000 0.348 91 F C 1.311 177.168 175.800 0.094 0.000 1.102 91 F CA -0.544 57.640 58.000 0.307 0.000 1.196 91 F CB 0.520 39.637 39.000 0.196 0.000 1.144 91 F HN 0.184 nan 8.300 nan 0.000 0.541 92 R N 5.491 126.063 120.500 0.121 0.000 2.502 92 R HA 0.076 4.418 4.340 0.002 0.000 0.292 92 R C -2.079 174.259 176.300 0.064 0.000 0.998 92 R CA -1.146 54.983 56.100 0.049 0.000 1.056 92 R CB 0.150 30.425 30.300 -0.041 0.000 0.939 92 R HN 0.268 nan 8.270 nan 0.000 0.411 93 P HA -0.143 nan 4.420 nan 0.000 0.217 93 P C -0.073 177.203 177.300 -0.040 0.000 1.148 93 P CA 1.302 64.400 63.100 -0.003 0.000 0.828 93 P CB 0.244 31.943 31.700 -0.002 0.000 0.783 94 E N -1.291 118.907 120.200 -0.005 0.000 2.502 94 E HA -0.052 4.299 4.350 0.002 0.000 0.194 94 E C 0.516 177.120 176.600 0.008 0.000 1.062 94 E CA 0.605 57.011 56.400 0.010 0.000 0.867 94 E CB -0.538 29.190 29.700 0.046 0.000 0.888 94 E HN 0.233 nan 8.360 nan 0.000 0.510 95 D N 0.337 120.736 120.400 -0.001 0.000 2.463 95 D HA 0.058 4.699 4.640 0.002 0.000 0.224 95 D C -0.238 176.078 176.300 0.026 0.000 1.174 95 D CA 0.074 54.084 54.000 0.016 0.000 0.829 95 D CB 0.285 41.085 40.800 -0.001 0.000 0.993 95 D HN 0.024 nan 8.370 nan 0.000 0.497 96 Q N 0.672 120.431 119.800 -0.067 0.000 2.235 96 Q HA 0.422 4.763 4.340 0.002 0.000 0.256 96 Q C -2.371 173.500 176.000 -0.215 0.000 0.951 96 Q CA -2.005 53.705 55.803 -0.155 0.000 0.890 96 Q CB 1.440 30.041 28.738 -0.228 0.000 1.279 96 Q HN -0.017 nan 8.270 nan 0.000 0.444 97 P HA 0.087 nan 4.420 nan 0.000 0.272 97 P C -0.918 176.228 177.300 -0.257 0.000 1.223 97 P CA -0.130 62.874 63.100 -0.159 0.000 0.784 97 P CB 0.475 32.098 31.700 -0.128 0.000 0.923 98 W N 1.721 122.885 121.300 -0.227 0.000 2.375 98 W HA 0.500 5.162 4.660 0.003 0.000 0.336 98 W C -0.517 175.970 176.519 -0.054 0.000 1.160 98 W CA -0.306 56.944 57.345 -0.159 0.000 1.266 98 W CB 0.769 30.119 29.460 -0.183 0.000 1.195 98 W HN 0.134 nan 8.180 nan 0.000 0.599 99 L N 4.384 125.811 121.223 0.340 0.000 2.372 99 L HA 0.474 4.815 4.340 0.002 0.000 0.274 99 L C -1.367 175.679 176.870 0.292 0.000 0.988 99 L CA -0.926 54.060 54.840 0.243 0.000 0.833 99 L CB 1.005 43.129 42.059 0.109 0.000 1.236 99 L HN 0.295 nan 8.230 nan 0.000 0.410 100 L N 5.603 127.036 121.223 0.349 0.000 2.265 100 L HA 0.571 4.912 4.340 0.002 0.000 0.289 100 L C -0.553 176.421 176.870 0.173 0.000 1.033 100 L CA 0.014 54.996 54.840 0.236 0.000 0.814 100 L CB 0.679 42.875 42.059 0.228 0.000 1.203 100 L HN 0.559 nan 8.230 nan 0.000 0.423 101 R N 4.445 124.970 120.500 0.041 0.000 2.288 101 R HA 0.585 4.927 4.340 0.002 0.000 0.326 101 R C -1.225 174.998 176.300 -0.129 0.000 0.959 101 R CA -0.752 55.339 56.100 -0.016 0.000 0.834 101 R CB 1.750 32.043 30.300 -0.012 0.000 1.157 101 R HN 0.429 nan 8.270 nan 0.000 0.470 102 V N 4.286 124.080 119.914 -0.199 0.000 2.439 102 V HA 0.149 4.271 4.120 0.002 0.000 0.282 102 V C 0.204 176.164 176.094 -0.223 0.000 1.039 102 V CA -0.880 61.189 62.300 -0.385 0.000 0.913 102 V CB 1.353 32.721 31.823 -0.758 0.000 0.983 102 V HN 0.884 nan 8.190 nan 0.000 0.460 103 N N 4.238 122.831 118.700 -0.178 0.000 2.699 103 N HA -0.175 4.566 4.740 0.002 0.000 0.257 103 N C 0.631 176.105 175.510 -0.061 0.000 1.077 103 N CA 1.327 54.324 53.050 -0.089 0.000 0.702 103 N CB -1.065 37.383 38.487 -0.065 0.000 0.886 103 N HN 1.513 nan 8.380 nan 0.000 0.549 104 G N 0.957 109.724 108.800 -0.055 0.000 2.552 104 G HA2 -0.398 3.563 3.960 0.002 0.000 0.267 104 G HA3 -0.398 3.563 3.960 0.002 0.000 0.267 104 G C 0.406 175.284 174.900 -0.037 0.000 1.174 104 G CA 1.459 46.536 45.100 -0.038 0.000 0.955 104 G HN 0.772 nan 8.290 nan 0.000 0.546 105 K N -0.425 119.957 120.400 -0.030 0.000 2.491 105 K HA 0.512 4.834 4.320 0.002 0.000 0.211 105 K C 2.108 178.691 176.600 -0.029 0.000 1.210 105 K CA 1.539 57.809 56.287 -0.027 0.000 1.003 105 K CB 0.111 32.600 32.500 -0.020 0.000 1.009 105 K HN 0.395 nan 8.250 nan 0.000 0.577 106 S N 0.044 115.726 115.700 -0.030 0.000 2.387 106 S HA 0.212 4.684 4.470 0.002 0.000 0.221 106 S C 1.236 175.814 174.600 -0.037 0.000 1.041 106 S CA 0.396 58.579 58.200 -0.028 0.000 0.959 106 S CB -0.186 63.001 63.200 -0.022 0.000 0.843 106 S HN 0.500 nan 8.310 nan 0.000 0.488 107 G N 1.670 110.444 108.800 -0.045 0.000 2.489 107 G HA2 0.310 4.271 3.960 0.002 0.000 0.271 107 G HA3 0.310 4.271 3.960 0.002 0.000 0.271 107 G C -0.206 174.646 174.900 -0.080 0.000 1.427 107 G CA -0.714 44.353 45.100 -0.055 0.000 1.057 107 G HN 0.156 nan 8.290 nan 0.000 0.532 108 R N -0.111 120.334 120.500 -0.092 0.000 2.678 108 R HA 0.093 4.434 4.340 0.002 0.000 0.264 108 R C -0.496 175.700 176.300 -0.173 0.000 0.995 108 R CA 0.825 56.825 56.100 -0.166 0.000 1.098 108 R CB 0.094 30.352 30.300 -0.071 0.000 0.949 108 R HN 0.422 nan 8.270 nan 0.000 0.422 109 K N 2.328 122.529 120.400 -0.332 0.000 2.535 109 K HA 0.402 4.724 4.320 0.002 0.000 0.250 109 K C -1.246 175.192 176.600 -0.270 0.000 0.948 109 K CA -0.430 55.768 56.287 -0.148 0.000 0.796 109 K CB 1.565 34.017 32.500 -0.079 0.000 1.216 109 K HN 0.233 nan 8.250 nan 0.000 0.432 110 F N 1.131 121.178 119.950 0.162 0.000 2.561 110 F HA 0.497 5.024 4.527 0.000 0.000 0.321 110 F C -0.031 175.906 175.800 0.228 0.000 1.065 110 F CA -0.945 57.222 58.000 0.278 0.000 0.934 110 F CB 1.878 41.177 39.000 0.499 0.000 1.215 110 F HN 0.201 nan 8.300 nan 0.000 0.471 111 K N 0.869 121.414 120.400 0.241 0.000 2.323 111 K HA 0.685 5.006 4.320 0.002 0.000 0.259 111 K C -0.516 175.900 176.600 -0.307 0.000 0.947 111 K CA -0.529 55.682 56.287 -0.127 0.000 0.819 111 K CB 1.476 33.588 32.500 -0.646 0.000 1.109 111 K HN 0.880 nan 8.250 nan 0.000 0.429 112 G N 5.199 113.605 108.800 -0.657 0.000 2.347 112 G HA2 0.446 4.407 3.960 0.002 0.000 0.314 112 G HA3 0.446 4.407 3.960 0.002 0.000 0.314 112 G C -0.533 174.138 174.900 -0.382 0.000 1.126 112 G CA -0.647 43.664 45.100 -1.315 0.000 0.929 112 G HN 0.584 nan 8.290 nan 0.000 0.441 113 I N 1.862 122.344 120.570 -0.146 0.000 2.354 113 I HA 0.262 4.433 4.170 0.002 0.000 0.292 113 I C 0.553 176.746 176.117 0.127 0.000 0.989 113 I CA -0.846 60.485 61.300 0.052 0.000 1.188 113 I CB 1.996 40.022 38.000 0.044 0.000 1.342 113 I HN 0.366 nan 8.210 nan 0.000 0.457 114 K N 6.615 127.082 120.400 0.110 0.000 2.451 114 K HA 0.030 4.352 4.320 0.002 0.000 0.280 114 K C 0.126 176.645 176.600 -0.135 0.000 1.020 114 K CA -0.203 55.952 56.287 -0.219 0.000 1.008 114 K CB 0.603 32.941 32.500 -0.271 0.000 0.917 114 K HN 0.486 nan 8.250 nan 0.000 0.478 115 K N 2.937 123.245 120.400 -0.154 0.000 2.412 115 K HA 0.083 4.404 4.320 0.002 0.000 0.281 115 K C -0.245 176.267 176.600 -0.146 0.000 1.027 115 K CA -0.214 55.987 56.287 -0.143 0.000 0.989 115 K CB 0.594 32.943 32.500 -0.252 0.000 0.935 115 K HN 0.743 nan 8.250 nan 0.000 0.475 116 G N 2.281 111.009 108.800 -0.120 0.000 2.349 116 G HA2 0.493 4.455 3.960 0.002 0.000 0.281 116 G HA3 0.493 4.455 3.960 0.002 0.000 0.281 116 G C -0.408 174.428 174.900 -0.107 0.000 1.182 116 G CA -0.418 44.622 45.100 -0.100 0.000 0.899 116 G HN 0.735 nan 8.290 nan 0.000 0.455 117 G N 0.143 108.889 108.800 -0.090 0.000 2.690 117 G HA2 0.589 4.550 3.960 0.002 0.000 0.293 117 G HA3 0.589 4.550 3.960 0.002 0.000 0.293 117 G C -0.875 173.996 174.900 -0.049 0.000 1.399 117 G CA -0.503 44.552 45.100 -0.075 0.000 0.890 117 G HN 0.713 nan 8.290 nan 0.000 0.485 118 V N -0.342 119.550 119.914 -0.036 0.000 3.234 118 V HA 0.563 4.684 4.120 0.002 0.000 0.317 118 V C 0.557 176.645 176.094 -0.010 0.000 1.081 118 V CA -0.615 61.671 62.300 -0.024 0.000 1.037 118 V CB 1.835 33.645 31.823 -0.021 0.000 1.148 118 V HN 0.719 nan 8.190 nan 0.000 0.453 119 T N 2.537 117.088 114.554 -0.004 0.000 2.747 119 T HA 0.426 4.777 4.350 0.002 0.000 0.301 119 T C -0.170 174.533 174.700 0.006 0.000 0.952 119 T CA -0.203 61.901 62.100 0.007 0.000 0.983 119 T CB 0.392 69.265 68.868 0.009 0.000 0.930 119 T HN 0.729 nan 8.240 nan 0.000 0.494 120 E N 2.235 122.440 120.200 0.008 0.000 2.950 120 E HA 0.389 4.740 4.350 0.002 0.000 0.234 120 E C 0.582 177.185 176.600 0.005 0.000 0.936 120 E CA -0.788 55.613 56.400 0.002 0.000 1.114 120 E CB 0.423 30.119 29.700 -0.006 0.000 1.555 120 E HN 0.251 nan 8.360 nan 0.000 0.488 121 N N -0.760 117.938 118.700 -0.004 0.000 2.268 121 N HA 0.130 4.871 4.740 0.002 0.000 0.204 121 N C -1.360 174.144 175.510 -0.009 0.000 1.124 121 N CA 0.105 53.153 53.050 -0.004 0.000 0.838 121 N CB 0.480 38.961 38.487 -0.010 0.000 0.994 121 N HN 0.410 nan 8.380 nan 0.000 0.489 122 T N -3.146 111.400 114.554 -0.013 0.000 2.889 122 T HA 0.724 5.075 4.350 0.002 0.000 0.315 122 T C -0.728 173.963 174.700 -0.015 0.000 1.291 122 T CA -0.865 61.215 62.100 -0.034 0.000 1.028 122 T CB 1.796 70.605 68.868 -0.097 0.000 1.235 122 T HN -0.042 nan 8.240 nan 0.000 0.491 123 S N 0.477 116.181 115.700 0.006 0.000 2.570 123 S HA 0.688 5.159 4.470 0.002 0.000 0.270 123 S C -1.710 172.944 174.600 0.091 0.000 1.149 123 S CA -1.066 57.181 58.200 0.077 0.000 0.837 123 S CB 0.814 64.101 63.200 0.146 0.000 1.124 123 S HN 0.732 nan 8.310 nan 0.000 0.465 124 Y N 0.468 120.883 120.300 0.193 0.000 2.299 124 Y HA 0.605 5.157 4.550 0.003 0.000 0.326 124 Y C -0.476 175.534 175.900 0.183 0.000 1.164 124 Y CA -0.008 58.241 58.100 0.248 0.000 1.234 124 Y CB 0.845 39.478 38.460 0.290 0.000 1.219 124 Y HN 0.680 nan 8.280 nan 0.000 0.497 125 Y N 2.260 122.762 120.300 0.336 0.000 2.499 125 Y HA 0.457 5.008 4.550 0.002 0.000 0.347 125 Y C -0.616 175.481 175.900 0.328 0.000 0.987 125 Y CA -1.263 57.006 58.100 0.281 0.000 1.044 125 Y CB 1.388 40.012 38.460 0.273 0.000 1.245 125 Y HN 0.294 nan 8.280 nan 0.000 0.461 126 I N 3.758 124.528 120.570 0.334 0.000 2.336 126 I HA 0.182 4.354 4.170 0.002 0.000 0.292 126 I C -0.877 175.429 176.117 0.314 0.000 0.991 126 I CA -0.802 60.671 61.300 0.287 0.000 1.227 126 I CB 0.356 38.437 38.000 0.135 0.000 1.366 126 I HN 0.416 nan 8.210 nan 0.000 0.466 127 F N 4.478 124.504 119.950 0.127 0.000 2.385 127 F HA 0.357 4.885 4.527 0.002 0.000 0.360 127 F C 0.805 176.766 175.800 0.268 0.000 1.122 127 F CA -0.586 57.511 58.000 0.161 0.000 1.090 127 F CB 1.484 40.508 39.000 0.039 0.000 1.150 127 F HN 0.392 nan 8.300 nan 0.000 0.472 128 T N 0.667 115.413 114.554 0.320 0.000 2.856 128 T HA 0.498 4.849 4.350 0.002 0.000 0.283 128 T C -0.667 174.017 174.700 -0.028 0.000 1.008 128 T CA -0.982 61.236 62.100 0.196 0.000 0.997 128 T CB 1.783 70.765 68.868 0.191 0.000 0.992 128 T HN 0.385 nan 8.240 nan 0.000 0.454 129 Q N 1.436 121.085 119.800 -0.251 0.000 2.267 129 Q HA 0.479 4.821 4.340 0.002 0.000 0.255 129 Q C -0.893 174.957 176.000 -0.250 0.000 0.923 129 Q CA -0.385 55.080 55.803 -0.564 0.000 0.925 129 Q CB 0.307 28.686 28.738 -0.597 0.000 1.195 129 Q HN 0.916 nan 8.270 nan 0.000 0.417 130 C N 5.989 125.155 119.300 -0.223 0.000 2.335 130 C HA 0.406 4.867 4.460 0.002 0.000 0.363 130 C C -1.179 173.763 174.990 -0.080 0.000 1.198 130 C CA -1.186 57.775 59.018 -0.095 0.000 2.279 130 C CB 1.011 28.720 27.740 -0.051 0.000 2.334 130 C HN 0.849 nan 8.230 nan 0.000 0.559 131 P HA -0.144 nan 4.420 nan 0.000 0.216 131 P C 1.139 178.426 177.300 -0.021 0.000 1.150 131 P CA 1.431 64.514 63.100 -0.029 0.000 0.837 131 P CB -0.081 31.610 31.700 -0.016 0.000 0.786 132 D N -1.229 119.162 120.400 -0.016 0.000 2.378 132 D HA -0.082 4.560 4.640 0.002 0.000 0.222 132 D C 1.451 177.752 176.300 0.003 0.000 0.980 132 D CA 1.366 55.363 54.000 -0.004 0.000 0.907 132 D CB -0.685 40.115 40.800 0.000 0.000 0.899 132 D HN 0.284 nan 8.370 nan 0.000 0.527 133 G N 0.016 108.810 108.800 -0.011 0.000 2.234 133 G HA2 -0.159 3.802 3.960 0.002 0.000 0.235 133 G HA3 -0.159 3.802 3.960 0.002 0.000 0.235 133 G C 0.477 175.413 174.900 0.060 0.000 0.997 133 G CA 0.358 45.473 45.100 0.024 0.000 0.623 133 G HN 0.839 nan 8.290 nan 0.000 0.514 134 A N -0.180 122.655 122.820 0.026 0.000 2.271 134 A HA 0.797 5.118 4.320 0.002 0.000 0.288 134 A C -0.284 177.263 177.584 -0.061 0.000 1.094 134 A CA -0.302 51.785 52.037 0.083 0.000 0.828 134 A CB 0.522 19.568 19.000 0.076 0.000 1.091 134 A HN 0.582 nan 8.150 nan 0.000 0.493 135 F N 0.191 120.157 119.950 0.028 0.000 2.385 135 F HA 0.394 4.922 4.527 0.002 0.000 0.336 135 F C 0.803 176.495 175.800 -0.180 0.000 1.100 135 F CA 0.334 58.301 58.000 -0.055 0.000 1.116 135 F CB 1.514 40.514 39.000 -0.001 0.000 1.166 135 F HN 0.557 nan 8.300 nan 0.000 0.511 136 E N 1.667 121.813 120.200 -0.091 0.000 2.210 136 E HA 0.663 5.014 4.350 0.002 0.000 0.266 136 E C -1.178 175.018 176.600 -0.674 0.000 0.883 136 E CA -0.988 55.184 56.400 -0.380 0.000 0.761 136 E CB 2.066 31.596 29.700 -0.284 0.000 1.156 136 E HN 0.611 nan 8.360 nan 0.000 0.412 137 A N 3.395 125.642 122.820 -0.955 0.000 2.330 137 A HA 0.767 5.089 4.320 0.002 0.000 0.327 137 A C -1.221 175.851 177.584 -0.854 0.000 1.155 137 A CA -0.455 51.034 52.037 -0.914 0.000 0.803 137 A CB 0.378 18.715 19.000 -1.105 0.000 1.208 137 A HN 0.509 nan 8.150 nan 0.000 0.477 138 F N 2.128 121.978 119.950 -0.168 0.000 2.565 138 F HA 0.542 5.071 4.527 0.002 0.000 0.313 138 F C -2.245 173.373 175.800 -0.302 0.000 1.091 138 F CA -2.252 55.602 58.000 -0.244 0.000 0.915 138 F CB 2.527 41.107 39.000 -0.700 0.000 1.208 138 F HN 0.341 nan 8.300 nan 0.000 0.453 139 P HA 0.097 nan 4.420 nan 0.000 0.275 139 P C -0.554 176.675 177.300 -0.117 0.000 1.227 139 P CA -0.097 62.637 63.100 -0.610 0.000 0.781 139 P CB 1.534 32.954 31.700 -0.467 0.000 0.906 140 V N 4.618 124.505 119.914 -0.045 0.000 2.446 140 V HA -0.054 4.067 4.120 0.002 0.000 0.276 140 V C 2.155 178.363 176.094 0.189 0.000 1.030 140 V CA 0.329 62.711 62.300 0.137 0.000 1.033 140 V CB -0.599 31.345 31.823 0.201 0.000 0.993 140 V HN 0.728 nan 8.190 nan 0.000 0.477 141 H N 4.950 124.087 119.070 0.113 0.000 2.268 141 H HA 0.036 4.593 4.556 0.002 0.000 0.304 141 H C 0.591 175.983 175.328 0.107 0.000 1.064 141 H CA 1.438 57.550 56.048 0.107 0.000 1.316 141 H CB 0.589 30.427 29.762 0.127 0.000 1.386 141 H HN 0.696 nan 8.280 nan 0.000 0.496 142 N N -1.101 117.638 118.700 0.066 0.000 2.262 142 N HA 0.104 4.846 4.740 0.002 0.000 0.295 142 N C -1.903 173.623 175.510 0.028 0.000 1.161 142 N CA -0.700 52.301 53.050 -0.082 0.000 0.767 142 N CB 2.162 40.525 38.487 -0.206 0.000 1.499 142 N HN 0.246 nan 8.380 nan 0.000 0.476 143 W N 2.919 124.033 121.300 -0.310 0.000 2.475 143 W HA 0.447 5.109 4.660 0.003 0.000 0.320 143 W C -1.917 174.405 176.519 -0.329 0.000 1.022 143 W CA -0.641 56.588 57.345 -0.192 0.000 1.240 143 W CB 0.453 29.817 29.460 -0.158 0.000 1.328 143 W HN 0.537 nan 8.180 nan 0.000 0.439 144 Y N 4.354 124.804 120.300 0.249 0.000 2.393 144 Y HA 0.318 4.869 4.550 0.002 0.000 0.341 144 Y C 0.597 176.594 175.900 0.163 0.000 0.988 144 Y CA -0.735 57.465 58.100 0.168 0.000 1.078 144 Y CB 1.472 39.964 38.460 0.053 0.000 1.203 144 Y HN 0.244 nan 8.280 nan 0.000 0.453 145 N N 2.961 121.792 118.700 0.219 0.000 2.425 145 N HA 0.306 5.048 4.740 0.002 0.000 0.268 145 N C -1.591 173.918 175.510 -0.003 0.000 0.991 145 N CA -0.259 52.892 53.050 0.169 0.000 0.931 145 N CB 0.888 39.475 38.487 0.167 0.000 1.130 145 N HN 0.415 nan 8.380 nan 0.000 0.493 146 F N 0.676 120.565 119.950 -0.102 0.000 2.436 146 F HA 0.384 4.913 4.527 0.004 0.000 0.340 146 F C 0.970 176.896 175.800 0.209 0.000 1.113 146 F CA -0.441 57.520 58.000 -0.064 0.000 1.022 146 F CB 1.674 40.365 39.000 -0.515 0.000 1.128 146 F HN 0.258 nan 8.300 nan 0.000 0.466 147 T N 1.048 115.953 114.554 0.585 0.000 2.883 147 T HA 0.545 4.896 4.350 0.002 0.000 0.301 147 T C -3.130 171.932 174.700 0.604 0.000 1.158 147 T CA -2.867 59.606 62.100 0.622 0.000 1.007 147 T CB 2.009 71.125 68.868 0.413 0.000 1.186 147 T HN 0.056 nan 8.240 nan 0.000 0.499 148 P HA 0.028 nan 4.420 nan 0.000 0.263 148 P C 0.784 178.180 177.300 0.161 0.000 1.175 148 P CA -0.320 62.772 63.100 -0.012 0.000 0.761 148 P CB 0.314 31.992 31.700 -0.037 0.000 0.794 149 L N 4.776 126.031 121.223 0.054 0.000 2.191 149 L HA -0.155 4.186 4.340 0.002 0.000 0.212 149 L C 2.075 179.030 176.870 0.141 0.000 1.103 149 L CA 1.884 56.815 54.840 0.152 0.000 0.769 149 L CB -1.387 40.688 42.059 0.026 0.000 0.908 149 L HN 0.423 nan 8.230 nan 0.000 0.438 150 A N -0.808 122.040 122.820 0.046 0.000 2.125 150 A HA -0.175 4.146 4.320 0.002 0.000 0.219 150 A C 2.302 179.891 177.584 0.009 0.000 1.156 150 A CA 1.322 53.370 52.037 0.018 0.000 0.671 150 A CB -0.508 18.485 19.000 -0.011 0.000 0.794 150 A HN 0.514 nan 8.150 nan 0.000 0.459 151 R N -0.947 119.551 120.500 -0.005 0.000 2.276 151 R HA 0.083 4.424 4.340 0.002 0.000 0.196 151 R C -0.215 175.915 176.300 -0.284 0.000 0.961 151 R CA 0.212 56.227 56.100 -0.142 0.000 1.024 151 R CB 0.016 30.196 30.300 -0.201 0.000 0.940 151 R HN 0.605 nan 8.270 nan 0.000 0.480 152 H N 1.211 120.293 119.070 0.020 0.000 2.499 152 H HA 0.333 4.890 4.556 0.002 0.000 0.340 152 H C -0.041 175.292 175.328 0.008 0.000 1.148 152 H CA -0.605 55.454 56.048 0.017 0.000 1.215 152 H CB 1.626 31.401 29.762 0.022 0.000 1.529 152 H HN 0.068 nan 8.280 nan 0.000 0.510 153 R N -0.505 120.062 120.500 0.112 0.000 2.795 153 R HA 0.299 4.640 4.340 0.002 0.000 0.275 153 R C -0.594 175.739 176.300 0.055 0.000 0.981 153 R CA -0.977 55.160 56.100 0.062 0.000 0.917 153 R CB 0.824 31.143 30.300 0.032 0.000 1.202 153 R HN 0.601 nan 8.270 nan 0.000 0.469 154 T N 0.925 115.499 114.554 0.034 0.000 2.709 154 T HA -0.002 4.349 4.350 0.002 0.000 0.269 154 T C 0.677 175.390 174.700 0.022 0.000 1.008 154 T CA -0.252 61.859 62.100 0.020 0.000 1.194 154 T CB -0.083 68.791 68.868 0.011 0.000 0.986 154 T HN 0.412 nan 8.240 nan 0.000 0.508 155 L N 4.701 125.935 121.223 0.017 0.000 2.559 155 L HA 0.166 4.507 4.340 0.002 0.000 0.274 155 L C 1.672 178.556 176.870 0.023 0.000 1.205 155 L CA -0.323 54.531 54.840 0.023 0.000 0.907 155 L CB -0.031 42.036 42.059 0.012 0.000 1.153 155 L HN 0.966 nan 8.230 nan 0.000 0.490 156 T N 0.098 114.671 114.554 0.031 0.000 2.849 156 T HA 0.365 4.717 4.350 0.002 0.000 0.284 156 T C 1.269 175.994 174.700 0.041 0.000 1.004 156 T CA -0.229 61.889 62.100 0.030 0.000 1.021 156 T CB 1.684 70.568 68.868 0.027 0.000 1.013 156 T HN 0.628 nan 8.240 nan 0.000 0.527 157 A N 0.584 123.428 122.820 0.039 0.000 1.927 157 A HA -0.175 4.146 4.320 0.002 0.000 0.220 157 A C 2.295 179.915 177.584 0.060 0.000 1.185 157 A CA 2.264 54.332 52.037 0.051 0.000 0.639 157 A CB -1.301 17.724 19.000 0.041 0.000 0.820 157 A HN 1.061 nan 8.150 nan 0.000 0.451 158 E N -0.232 119.996 120.200 0.047 0.000 2.038 158 E HA -0.251 4.100 4.350 0.002 0.000 0.195 158 E C 1.964 178.605 176.600 0.067 0.000 1.000 158 E CA 1.595 58.023 56.400 0.048 0.000 0.803 158 E CB -0.175 29.545 29.700 0.033 0.000 0.750 158 E HN 0.781 nan 8.360 nan 0.000 0.448 159 E N 0.243 120.483 120.200 0.067 0.000 2.077 159 E HA -0.189 4.163 4.350 0.002 0.000 0.193 159 E C 2.112 178.784 176.600 0.120 0.000 0.989 159 E CA 0.853 57.301 56.400 0.079 0.000 0.800 159 E CB -0.194 29.544 29.700 0.064 0.000 0.746 159 E HN 0.349 nan 8.360 nan 0.000 0.452 160 A N 1.838 124.735 122.820 0.129 0.000 1.883 160 A HA -0.270 4.051 4.320 0.002 0.000 0.217 160 A C 2.000 179.783 177.584 0.332 0.000 1.186 160 A CA 1.659 53.824 52.037 0.213 0.000 0.624 160 A CB -0.474 18.622 19.000 0.160 0.000 0.822 160 A HN 0.186 nan 8.150 nan 0.000 0.444 161 E N -0.330 119.997 120.200 0.212 0.000 2.077 161 E HA -0.210 4.141 4.350 0.002 0.000 0.193 161 E C 1.975 178.687 176.600 0.187 0.000 0.989 161 E CA 1.372 57.876 56.400 0.173 0.000 0.800 161 E CB -0.241 29.511 29.700 0.087 0.000 0.746 161 E HN 0.757 nan 8.360 nan 0.000 0.452 162 E N 0.609 120.898 120.200 0.148 0.000 2.153 162 E HA -0.220 4.131 4.350 0.002 0.000 0.194 162 E C 2.000 178.684 176.600 0.139 0.000 0.988 162 E CA 1.057 57.529 56.400 0.120 0.000 0.811 162 E CB 0.036 29.788 29.700 0.087 0.000 0.746 162 E HN 0.132 nan 8.360 nan 0.000 0.466 163 E N 0.431 120.749 120.200 0.197 0.000 2.046 163 E HA -0.192 4.159 4.350 0.002 0.000 0.190 163 E C 1.616 178.347 176.600 0.218 0.000 0.982 163 E CA 1.098 57.625 56.400 0.212 0.000 0.800 163 E CB -0.429 29.435 29.700 0.274 0.000 0.756 163 E HN 0.344 nan 8.360 nan 0.000 0.449 164 W N 1.324 122.677 121.300 0.089 0.000 2.325 164 W HA -0.221 4.440 4.660 0.002 0.000 0.299 164 W C 2.179 178.589 176.519 -0.182 0.000 1.215 164 W CA 2.285 59.453 57.345 -0.295 0.000 1.244 164 W CB -0.191 28.824 29.460 -0.741 0.000 1.140 164 W HN 0.234 nan 8.180 nan 0.000 0.523 165 E N 0.263 120.557 120.200 0.156 0.000 2.028 165 E HA -0.208 4.144 4.350 0.002 0.000 0.191 165 E C 2.270 178.826 176.600 -0.073 0.000 0.988 165 E CA 1.657 58.099 56.400 0.069 0.000 0.799 165 E CB -0.387 29.389 29.700 0.127 0.000 0.755 165 E HN -0.003 nan 8.360 nan 0.000 0.447 166 R N 0.540 121.019 120.500 -0.034 0.000 2.115 166 R HA -0.138 4.203 4.340 0.002 0.000 0.239 166 R C 2.245 178.474 176.300 -0.118 0.000 1.133 166 R CA 1.604 57.672 56.100 -0.052 0.000 0.935 166 R CB -0.991 29.299 30.300 -0.018 0.000 0.853 166 R HN 0.215 nan 8.270 nan 0.000 0.433 167 R N 0.747 121.147 120.500 -0.167 0.000 2.127 167 R HA -0.000 4.341 4.340 0.002 0.000 0.238 167 R C 1.307 177.417 176.300 -0.316 0.000 1.134 167 R CA 0.506 56.471 56.100 -0.225 0.000 0.975 167 R CB -0.640 29.518 30.300 -0.236 0.000 0.865 167 R HN 0.433 nan 8.270 nan 0.000 0.447 168 N N 0.000 118.429 118.700 -0.451 0.000 1.763 168 N HA 0.000 4.741 4.740 0.002 0.000 0.220 168 N CA 0.000 52.777 53.050 -0.455 0.000 0.885 168 N CB 0.000 37.964 38.487 -0.872 0.000 1.341 168 N HN 0.000 nan 8.380 nan 0.000 0.667