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 1ng0_1_C DATA FIRST_RESID 36 DATA SEQUENCE VSRPLNPPAA VGSTLKAGRG RTAGVSDWFD TGMITSYLGG FQRTAGTTDS DATA SEQUENCE QVFIVSPAAL DRVGTIAKAY ALWRPKHWEI VYLPRCSTQT DGSIEMGFLL DATA SEQUENCE DYADSVPTNT RTMASSTSFT TSNVWGGGDG SSLLHTSMKS MGNAVTSALP DATA SEQUENCE CDEFSNKWFK LSWSTPEESE NAHLTDTYVP ARFVVRSDFP VVTADQPGHL DATA SEQUENCE WLRSRILLKG SVSPSTNL 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 36 V HA 0.000 nan 4.120 nan 0.000 0.244 36 V C 0.000 176.094 176.094 0.000 0.000 1.182 36 V CA 0.000 62.300 62.300 0.000 0.000 1.235 36 V CB 0.000 31.823 31.823 0.000 0.000 1.184 37 S N 1.172 116.872 115.700 0.000 0.000 2.532 37 S HA 0.735 5.205 4.470 0.000 0.000 0.299 37 S C -0.788 173.812 174.600 0.000 0.000 1.105 37 S CA -0.509 57.691 58.200 0.000 0.000 1.018 37 S CB 1.313 64.513 63.200 0.000 0.000 1.021 37 S HN 0.384 nan 8.310 nan 0.000 0.483 38 R N 3.296 123.796 120.500 0.000 0.000 2.562 38 R HA 0.549 4.889 4.340 0.000 0.000 0.298 38 R C -2.592 173.709 176.300 0.000 0.000 0.961 38 R CA -1.743 54.357 56.100 0.000 0.000 0.881 38 R CB 0.917 31.217 30.300 0.000 0.000 1.159 38 R HN 0.447 nan 8.270 nan 0.000 0.450 39 P HA 0.213 nan 4.420 nan 0.000 0.274 39 P C -0.991 176.309 177.300 0.000 0.000 1.231 39 P CA -0.326 62.775 63.100 0.000 0.000 0.790 39 P CB 0.687 32.387 31.700 0.000 0.000 0.951 40 L N 2.797 124.020 121.223 0.000 0.000 2.410 40 L HA 0.459 4.799 4.340 0.000 0.000 0.270 40 L C -0.210 176.660 176.870 0.000 0.000 0.983 40 L CA -0.435 54.405 54.840 0.000 0.000 0.822 40 L CB 1.796 43.855 42.059 0.000 0.000 1.285 40 L HN 0.350 nan 8.230 nan 0.000 0.409 41 N N 2.978 121.679 118.700 0.000 0.000 2.716 41 N HA 0.271 5.011 4.740 0.000 0.000 0.245 41 N C -2.543 172.967 175.510 0.000 0.000 1.495 41 N CA -0.798 52.252 53.050 0.000 0.000 0.759 41 N CB 1.345 39.832 38.487 0.000 0.000 1.261 41 N HN 0.415 nan 8.380 nan 0.000 0.515 42 P HA 0.237 nan 4.420 nan 0.000 0.267 42 P C -2.119 175.181 177.300 0.000 0.000 1.200 42 P CA -0.380 62.720 63.100 0.000 0.000 0.772 42 P CB 0.027 31.727 31.700 -0.000 0.000 0.855 43 P HA 0.243 nan 4.420 nan 0.000 0.279 43 P C 0.260 177.560 177.300 -0.000 0.000 1.282 43 P CA -0.523 62.577 63.100 0.000 0.000 0.788 43 P CB 0.484 32.184 31.700 0.000 0.000 1.139 44 A N -0.437 122.383 122.820 -0.000 0.000 1.929 44 A HA 0.387 4.707 4.320 0.000 0.000 0.216 44 A C 1.002 178.586 177.584 -0.000 0.000 1.176 44 A CA 1.726 53.763 52.037 -0.000 0.000 0.628 44 A CB -0.818 18.182 19.000 -0.000 0.000 0.816 44 A HN 0.727 nan 8.150 nan 0.000 0.444 45 A N -1.788 121.032 122.820 -0.000 0.000 2.602 45 A HA 0.613 4.933 4.320 0.000 0.000 0.290 45 A C -0.763 176.821 177.584 -0.000 0.000 1.114 45 A CA 0.112 52.149 52.037 -0.000 0.000 0.683 45 A CB 0.658 19.658 19.000 -0.000 0.000 1.281 45 A HN 1.416 nan 8.150 nan 0.000 0.416 46 V N -1.820 118.093 119.914 -0.000 0.000 2.823 46 V HA 1.056 5.176 4.120 0.000 0.000 0.312 46 V C 0.029 176.123 176.094 -0.001 0.000 1.072 46 V CA 0.387 62.686 62.300 -0.000 0.000 0.937 46 V CB 1.243 33.066 31.823 -0.001 0.000 1.013 46 V HN 2.378 nan 8.190 nan 0.000 0.430 47 G N 1.909 110.709 108.800 -0.001 0.000 2.494 47 G HA2 0.868 4.828 3.960 0.000 0.000 0.308 47 G HA3 0.868 4.828 3.960 0.000 0.000 0.308 47 G C -0.788 174.112 174.900 -0.001 0.000 1.263 47 G CA 0.047 45.147 45.100 -0.001 0.000 0.840 47 G HN 2.128 nan 8.290 nan 0.000 0.479 48 S N -2.213 113.487 115.700 -0.001 0.000 2.636 48 S HA 0.779 5.249 4.470 0.000 0.000 0.268 48 S C -1.367 173.233 174.600 -0.000 0.000 1.159 48 S CA -0.494 57.706 58.200 -0.000 0.000 0.815 48 S CB 1.720 64.920 63.200 -0.000 0.000 1.130 48 S HN 1.010 nan 8.310 nan 0.000 0.471 49 T N 2.089 116.643 114.554 0.000 0.000 2.890 49 T HA 0.540 4.890 4.350 0.000 0.000 0.295 49 T C -1.273 173.427 174.700 0.000 0.000 0.993 49 T CA -0.550 61.550 62.100 0.000 0.000 0.979 49 T CB 0.878 69.747 68.868 0.001 0.000 0.967 49 T HN 0.529 nan 8.240 nan 0.000 0.441 50 L N 3.623 124.845 121.223 -0.000 0.000 2.307 50 L HA 0.590 4.930 4.340 0.000 0.000 0.284 50 L C 0.058 176.928 176.870 0.000 0.000 1.023 50 L CA -0.371 54.469 54.840 -0.000 0.000 0.810 50 L CB 1.528 43.586 42.059 -0.001 0.000 1.231 50 L HN 0.598 nan 8.230 nan 0.000 0.423 51 K N 2.857 123.258 120.400 0.001 0.000 2.656 51 K HA 0.538 4.858 4.320 0.000 0.000 0.241 51 K C -0.574 176.028 176.600 0.004 0.000 0.967 51 K CA -0.375 55.914 56.287 0.002 0.000 0.946 51 K CB 2.110 34.612 32.500 0.003 0.000 1.164 51 K HN 0.718 nan 8.250 nan 0.000 0.459 52 A N 0.797 123.618 122.820 0.003 0.000 2.332 52 A HA 0.711 5.031 4.320 0.000 0.000 0.258 52 A C 0.884 178.474 177.584 0.009 0.000 1.087 52 A CA 0.514 52.553 52.037 0.004 0.000 0.802 52 A CB 0.356 19.356 19.000 0.000 0.000 1.042 52 A HN 0.890 nan 8.150 nan 0.000 0.489 53 G N 0.086 108.894 108.800 0.014 0.000 2.665 53 G HA2 -0.104 3.856 3.960 0.000 0.000 0.220 53 G HA3 -0.104 3.856 3.960 0.000 0.000 0.220 53 G C 0.863 175.778 174.900 0.025 0.000 1.002 53 G CA 0.448 45.560 45.100 0.021 0.000 0.893 53 G HN 0.810 nan 8.290 nan 0.000 0.586 54 R N 0.594 121.109 120.500 0.026 0.000 2.143 54 R HA -0.024 4.316 4.340 0.000 0.000 0.239 54 R C 1.769 178.091 176.300 0.037 0.000 1.126 54 R CA 2.924 59.041 56.100 0.028 0.000 0.927 54 R CB -0.333 29.986 30.300 0.031 0.000 0.860 54 R HN 1.077 nan 8.270 nan 0.000 0.433 55 G N -0.349 108.484 108.800 0.054 0.000 4.731 55 G HA2 0.076 4.036 3.960 0.000 0.000 0.219 55 G HA3 0.076 4.036 3.960 0.000 0.000 0.219 55 G C -0.765 174.199 174.900 0.107 0.000 0.668 55 G CA -0.139 45.009 45.100 0.080 0.000 0.964 55 G HN 0.477 nan 8.290 nan 0.000 0.679 56 R N -0.664 119.881 120.500 0.075 0.000 2.604 56 R HA 0.742 5.082 4.340 0.000 0.000 0.270 56 R C -1.727 174.592 176.300 0.031 0.000 1.052 56 R CA -0.645 55.494 56.100 0.066 0.000 0.902 56 R CB 1.320 31.659 30.300 0.064 0.000 1.233 56 R HN -0.048 nan 8.270 nan 0.000 0.455 57 T N 1.500 116.059 114.554 0.009 0.000 2.841 57 T HA 0.584 4.934 4.350 0.000 0.000 0.283 57 T C 0.199 174.880 174.700 -0.031 0.000 1.000 57 T CA 0.117 62.210 62.100 -0.012 0.000 0.977 57 T CB 1.603 70.459 68.868 -0.020 0.000 0.979 57 T HN 1.041 nan 8.240 nan 0.000 0.446 58 A N 1.864 124.668 122.820 -0.026 0.000 2.745 58 A HA 0.062 4.382 4.320 0.000 0.000 0.296 58 A C 1.657 179.219 177.584 -0.036 0.000 1.500 58 A CA 1.421 53.438 52.037 -0.034 0.000 0.766 58 A CB -2.088 16.883 19.000 -0.048 0.000 1.030 58 A HN 2.469 nan 8.150 nan 0.000 0.489 59 G N -3.792 104.995 108.800 -0.021 0.000 2.168 59 G HA2 0.024 3.984 3.960 0.000 0.000 0.263 59 G HA3 0.024 3.984 3.960 0.000 0.000 0.263 59 G C 0.299 175.187 174.900 -0.021 0.000 0.977 59 G CA 0.697 45.787 45.100 -0.016 0.000 0.659 59 G HN 1.923 nan 8.290 nan 0.000 0.533 60 V N 1.113 121.007 119.914 -0.033 0.000 2.709 60 V HA 0.680 4.800 4.120 0.000 0.000 0.308 60 V C 0.919 177.022 176.094 0.014 0.000 1.062 60 V CA -0.366 61.910 62.300 -0.039 0.000 0.901 60 V CB 1.860 33.604 31.823 -0.130 0.000 1.003 60 V HN 1.036 nan 8.190 nan 0.000 0.425 61 S N 1.997 117.759 115.700 0.105 0.000 2.559 61 S HA 0.037 4.507 4.470 0.000 0.000 0.282 61 S C 0.365 175.137 174.600 0.287 0.000 1.336 61 S CA -0.032 58.298 58.200 0.217 0.000 1.037 61 S CB 0.472 63.865 63.200 0.321 0.000 0.853 61 S HN 0.735 nan 8.310 nan 0.000 0.523 62 D N -0.005 120.580 120.400 0.308 0.000 2.339 62 D HA 0.190 4.830 4.640 0.000 0.000 0.217 62 D C -0.513 176.099 176.300 0.520 0.000 1.050 62 D CA 0.386 54.582 54.000 0.327 0.000 0.856 62 D CB 0.058 40.978 40.800 0.200 0.000 0.922 62 D HN 0.691 nan 8.370 nan 0.000 0.518 63 W N 0.603 122.097 121.300 0.324 0.000 3.129 63 W HA 0.472 5.132 4.660 0.000 0.000 0.333 63 W C -1.990 174.698 176.519 0.283 0.000 1.141 63 W CA -1.082 56.404 57.345 0.234 0.000 1.224 63 W CB 1.272 30.828 29.460 0.160 0.000 1.393 63 W HN -0.304 nan 8.180 nan 0.000 0.499 64 F N 5.962 125.506 119.950 -0.677 0.000 2.604 64 F HA 0.339 4.866 4.527 -0.000 0.000 0.316 64 F C -1.447 173.851 175.800 -0.836 0.000 1.136 64 F CA -0.862 56.788 58.000 -0.583 0.000 0.989 64 F CB 1.462 40.167 39.000 -0.491 0.000 1.258 64 F HN 0.219 nan 8.300 nan 0.000 0.451 65 D N 2.895 122.505 120.400 -1.317 0.000 2.408 65 D HA 0.216 4.856 4.640 0.000 0.000 0.243 65 D C 0.800 176.448 176.300 -1.087 0.000 1.075 65 D CA 0.012 53.429 54.000 -0.972 0.000 0.832 65 D CB 2.185 42.671 40.800 -0.523 0.000 1.162 65 D HN 0.698 nan 8.370 nan 0.000 0.515 66 T N 0.795 114.927 114.554 -0.703 0.000 3.023 66 T HA 0.296 4.646 4.350 0.000 0.000 0.266 66 T C 1.190 175.743 174.700 -0.245 0.000 1.093 66 T CA 0.756 62.592 62.100 -0.440 0.000 1.129 66 T CB -0.290 68.500 68.868 -0.131 0.000 0.899 66 T HN 0.773 nan 8.240 nan 0.000 0.491 67 G N 1.712 110.389 108.800 -0.205 0.000 2.782 67 G HA2 -0.131 3.829 3.960 0.000 0.000 0.228 67 G HA3 -0.131 3.829 3.960 0.000 0.000 0.228 67 G C -0.361 174.479 174.900 -0.099 0.000 1.372 67 G CA -0.431 44.594 45.100 -0.126 0.000 0.862 67 G HN 0.448 nan 8.290 nan 0.000 0.547 68 M N 0.954 120.492 119.600 -0.105 0.000 2.227 68 M HA 0.379 4.859 4.480 0.000 0.000 0.349 68 M C 0.896 177.128 176.300 -0.113 0.000 1.443 68 M CA 0.354 55.585 55.300 -0.115 0.000 1.110 68 M CB -0.617 31.888 32.600 -0.157 0.000 1.773 68 M HN 0.637 nan 8.290 nan 0.000 0.463 69 I N 0.015 120.533 120.570 -0.086 0.000 3.002 69 I HA 0.726 4.896 4.170 0.000 0.000 0.310 69 I C -0.634 175.449 176.117 -0.057 0.000 1.087 69 I CA -0.700 60.553 61.300 -0.079 0.000 1.017 69 I CB 2.578 40.557 38.000 -0.036 0.000 1.226 69 I HN 0.328 nan 8.210 nan 0.000 0.443 70 T N 2.345 116.890 114.554 -0.014 0.000 2.848 70 T HA 0.664 5.014 4.350 0.000 0.000 0.285 70 T C -0.553 174.246 174.700 0.165 0.000 0.995 70 T CA -0.596 61.541 62.100 0.061 0.000 0.970 70 T CB 1.526 70.434 68.868 0.067 0.000 0.976 70 T HN 0.915 nan 8.240 nan 0.000 0.441 71 S N 1.930 117.755 115.700 0.208 0.000 2.607 71 S HA 0.616 5.086 4.470 0.000 0.000 0.273 71 S C -1.480 173.253 174.600 0.222 0.000 1.148 71 S CA -1.037 57.314 58.200 0.251 0.000 0.833 71 S CB 1.003 64.256 63.200 0.088 0.000 1.130 71 S HN 0.608 nan 8.310 nan 0.000 0.470 72 Y N 1.502 121.715 120.300 -0.145 0.000 2.402 72 Y HA 0.453 5.003 4.550 -0.000 0.000 0.333 72 Y C 0.807 176.465 175.900 -0.404 0.000 1.076 72 Y CA -0.510 57.165 58.100 -0.708 0.000 1.299 72 Y CB 1.043 39.032 38.460 -0.785 0.000 1.197 72 Y HN 0.759 nan 8.280 nan 0.000 0.517 73 L N 4.636 125.270 121.223 -0.981 0.000 2.185 73 L HA 0.577 4.917 4.340 0.000 0.000 0.198 73 L C 0.770 177.234 176.870 -0.676 0.000 1.079 73 L CA 1.612 56.049 54.840 -0.672 0.000 0.780 73 L CB -0.346 41.308 42.059 -0.675 0.000 0.955 73 L HN 0.823 nan 8.230 nan 0.000 0.462 74 G N -2.306 105.844 108.800 -1.085 0.000 2.322 74 G HA2 0.427 4.387 3.960 0.000 0.000 0.295 74 G HA3 0.427 4.387 3.960 0.000 0.000 0.295 74 G C -1.079 173.679 174.900 -0.237 0.000 1.369 74 G CA -0.366 44.473 45.100 -0.436 0.000 0.821 74 G HN 0.402 nan 8.290 nan 0.000 0.536 75 G N -1.250 107.671 108.800 0.202 0.000 2.451 75 G HA2 0.561 4.521 3.960 0.000 0.000 0.303 75 G HA3 0.561 4.521 3.960 0.000 0.000 0.303 75 G C -0.861 174.196 174.900 0.262 0.000 1.166 75 G CA -0.554 44.686 45.100 0.233 0.000 0.884 75 G HN 0.923 nan 8.290 nan 0.000 0.514 76 F N 0.959 120.944 119.950 0.059 0.000 2.405 76 F HA 0.423 4.950 4.527 0.000 0.000 0.358 76 F C 0.355 176.197 175.800 0.069 0.000 1.151 76 F CA -1.254 56.808 58.000 0.104 0.000 1.161 76 F CB 0.521 39.623 39.000 0.171 0.000 1.245 76 F HN 0.312 nan 8.300 nan 0.000 0.545 77 Q N 5.572 125.329 119.800 -0.070 0.000 2.303 77 Q HA 0.405 4.745 4.340 0.000 0.000 0.257 77 Q C -0.472 175.305 176.000 -0.371 0.000 0.941 77 Q CA -0.416 55.267 55.803 -0.200 0.000 0.931 77 Q CB 1.388 30.101 28.738 -0.042 0.000 1.215 77 Q HN 0.600 nan 8.270 nan 0.000 0.437 78 R N 1.147 121.409 120.500 -0.397 0.000 2.346 78 R HA 0.484 4.824 4.340 0.000 0.000 0.311 78 R C -0.221 175.991 176.300 -0.146 0.000 0.983 78 R CA 0.007 55.918 56.100 -0.316 0.000 0.880 78 R CB 1.161 31.276 30.300 -0.309 0.000 1.100 78 R HN 0.764 nan 8.270 nan 0.000 0.453 79 T N -1.411 113.082 114.554 -0.101 0.000 2.645 79 T HA 0.530 4.880 4.350 0.000 0.000 0.273 79 T C 0.685 175.345 174.700 -0.067 0.000 0.960 79 T CA -0.313 61.745 62.100 -0.070 0.000 1.051 79 T CB 1.285 70.119 68.868 -0.058 0.000 1.366 79 T HN 0.399 nan 8.240 nan 0.000 0.536 80 A N -0.095 122.689 122.820 -0.061 0.000 2.044 80 A HA 0.589 4.909 4.320 0.000 0.000 0.213 80 A C 1.424 178.967 177.584 -0.068 0.000 1.169 80 A CA 0.587 52.583 52.037 -0.069 0.000 0.724 80 A CB -1.040 17.925 19.000 -0.058 0.000 0.840 80 A HN 1.130 nan 8.150 nan 0.000 0.463 81 G N -1.277 107.491 108.800 -0.054 0.000 2.503 81 G HA2 0.395 4.355 3.960 0.000 0.000 0.257 81 G HA3 0.395 4.355 3.960 0.000 0.000 0.257 81 G C 0.657 175.530 174.900 -0.046 0.000 1.214 81 G CA 0.467 45.539 45.100 -0.048 0.000 0.839 81 G HN 0.133 nan 8.290 nan 0.000 0.559 82 T N 1.001 115.529 114.554 -0.043 0.000 2.937 82 T HA -0.073 4.277 4.350 0.000 0.000 0.260 82 T C 2.643 177.327 174.700 -0.027 0.000 1.051 82 T CA 1.465 63.544 62.100 -0.035 0.000 1.141 82 T CB -0.240 68.607 68.868 -0.035 0.000 0.879 82 T HN 0.451 nan 8.240 nan 0.000 0.459 83 T N 2.180 116.715 114.554 -0.031 0.000 2.803 83 T HA -0.073 4.277 4.350 0.000 0.000 0.269 83 T C 0.390 175.070 174.700 -0.033 0.000 1.052 83 T CA 0.796 62.876 62.100 -0.033 0.000 1.136 83 T CB -0.550 68.297 68.868 -0.035 0.000 0.864 83 T HN 0.377 nan 8.240 nan 0.000 0.467 84 D N 2.692 123.073 120.400 -0.032 0.000 2.586 84 D HA 0.168 4.808 4.640 0.000 0.000 0.234 84 D C 0.142 176.429 176.300 -0.021 0.000 1.132 84 D CA 0.498 54.479 54.000 -0.032 0.000 0.860 84 D CB 0.355 41.135 40.800 -0.033 0.000 1.159 84 D HN 0.443 nan 8.370 nan 0.000 0.490 85 S N 1.309 116.990 115.700 -0.031 0.000 2.547 85 S HA 0.468 4.938 4.470 0.000 0.000 0.270 85 S C -0.893 173.674 174.600 -0.055 0.000 1.150 85 S CA -1.134 57.051 58.200 -0.025 0.000 0.850 85 S CB 1.950 65.123 63.200 -0.045 0.000 1.118 85 S HN 0.325 nan 8.310 nan 0.000 0.461 86 Q N 0.799 120.572 119.800 -0.044 0.000 2.256 86 Q HA 0.722 5.062 4.340 0.000 0.000 0.257 86 Q C -1.161 174.706 176.000 -0.221 0.000 0.936 86 Q CA -0.957 54.758 55.803 -0.147 0.000 0.903 86 Q CB 2.083 30.786 28.738 -0.058 0.000 1.263 86 Q HN 0.561 nan 8.270 nan 0.000 0.440 87 V N 3.131 122.820 119.914 -0.375 0.000 2.540 87 V HA 0.494 4.614 4.120 0.000 0.000 0.302 87 V C -1.111 174.748 176.094 -0.393 0.000 1.035 87 V CA -0.684 61.463 62.300 -0.254 0.000 0.873 87 V CB 0.929 32.656 31.823 -0.160 0.000 0.992 87 V HN 0.586 nan 8.190 nan 0.000 0.428 88 F N 4.297 124.309 119.950 0.103 0.000 2.477 88 F HA 0.589 5.116 4.527 0.000 0.000 0.335 88 F C 0.200 176.107 175.800 0.179 0.000 1.130 88 F CA -0.629 57.474 58.000 0.171 0.000 0.948 88 F CB 1.408 40.570 39.000 0.271 0.000 1.154 88 F HN 0.240 nan 8.300 nan 0.000 0.439 89 I N 3.762 124.496 120.570 0.273 0.000 2.496 89 I HA 0.131 4.301 4.170 0.000 0.000 0.285 89 I C -0.121 176.065 176.117 0.116 0.000 1.080 89 I CA -0.685 60.722 61.300 0.179 0.000 1.404 89 I CB 0.953 39.030 38.000 0.129 0.000 1.403 89 I HN 0.234 nan 8.210 nan 0.000 0.539 90 V N 6.315 126.198 119.914 -0.051 0.000 2.409 90 V HA 0.125 4.245 4.120 0.000 0.000 0.270 90 V C 0.390 176.243 176.094 -0.402 0.000 1.019 90 V CA 0.605 62.620 62.300 -0.475 0.000 1.066 90 V CB 0.062 31.413 31.823 -0.786 0.000 1.021 90 V HN 0.845 nan 8.190 nan 0.000 0.476 91 S N 5.744 121.230 115.700 -0.357 0.000 2.543 91 S HA 0.498 4.968 4.470 0.000 0.000 0.274 91 S C -2.491 171.910 174.600 -0.331 0.000 1.149 91 S CA -0.882 57.053 58.200 -0.442 0.000 0.866 91 S CB 2.304 65.338 63.200 -0.276 0.000 1.111 91 S HN 0.342 nan 8.310 nan 0.000 0.457 92 P HA 0.065 nan 4.420 nan 0.000 0.223 92 P C 1.256 178.532 177.300 -0.040 0.000 1.144 92 P CA 1.356 64.262 63.100 -0.322 0.000 0.783 92 P CB -0.003 31.374 31.700 -0.538 0.000 0.771 93 A N 0.125 122.883 122.820 -0.102 0.000 2.070 93 A HA -0.072 4.248 4.320 0.000 0.000 0.220 93 A C 2.182 179.861 177.584 0.158 0.000 1.159 93 A CA 1.672 53.795 52.037 0.143 0.000 0.656 93 A CB -1.327 17.722 19.000 0.081 0.000 0.800 93 A HN 0.222 nan 8.150 nan 0.000 0.453 94 A N -1.017 121.897 122.820 0.156 0.000 2.119 94 A HA 0.300 4.620 4.320 0.000 0.000 0.217 94 A C 0.600 178.263 177.584 0.131 0.000 1.153 94 A CA 0.413 52.564 52.037 0.189 0.000 0.692 94 A CB -0.170 19.013 19.000 0.306 0.000 0.799 94 A HN 0.303 nan 8.150 nan 0.000 0.458 95 L N 0.636 121.933 121.223 0.124 0.000 2.265 95 L HA 0.239 4.579 4.340 0.000 0.000 0.288 95 L C 0.855 177.789 176.870 0.106 0.000 1.058 95 L CA 0.070 54.964 54.840 0.089 0.000 0.809 95 L CB 0.435 42.544 42.059 0.084 0.000 1.179 95 L HN 0.336 nan 8.230 nan 0.000 0.429 96 D N 2.558 123.012 120.400 0.091 0.000 2.075 96 D HA -0.120 4.519 4.640 0.000 0.000 0.196 96 D C 1.907 178.249 176.300 0.070 0.000 0.985 96 D CA 1.567 55.617 54.000 0.083 0.000 0.834 96 D CB 0.566 41.411 40.800 0.075 0.000 0.987 96 D HN 0.372 nan 8.370 nan 0.000 0.452 97 R N 0.081 120.623 120.500 0.069 0.000 2.062 97 R HA -0.000 4.340 4.340 0.000 0.000 0.229 97 R C 2.480 178.821 176.300 0.069 0.000 1.128 97 R CA 0.674 56.809 56.100 0.059 0.000 0.960 97 R CB -0.958 29.380 30.300 0.062 0.000 0.855 97 R HN 0.220 nan 8.270 nan 0.000 0.432 98 V N 1.069 121.038 119.914 0.092 0.000 2.594 98 V HA -0.165 3.955 4.120 0.000 0.000 0.253 98 V C 2.497 178.671 176.094 0.133 0.000 1.069 98 V CA 1.865 64.236 62.300 0.118 0.000 1.082 98 V CB -1.224 30.676 31.823 0.128 0.000 0.680 98 V HN 0.463 nan 8.190 nan 0.000 0.469 99 G N 1.239 110.120 108.800 0.134 0.000 2.586 99 G HA2 -0.358 3.602 3.960 0.000 0.000 0.218 99 G HA3 -0.358 3.602 3.960 0.000 0.000 0.218 99 G C 1.752 176.688 174.900 0.060 0.000 1.216 99 G CA 2.036 47.248 45.100 0.188 0.000 0.786 99 G HN 0.566 nan 8.290 nan 0.000 0.583 100 T N 0.158 114.692 114.554 -0.035 0.000 2.849 100 T HA -0.032 4.318 4.350 0.000 0.000 0.270 100 T C 2.356 177.017 174.700 -0.064 0.000 1.066 100 T CA 1.234 63.261 62.100 -0.121 0.000 1.130 100 T CB -0.223 68.588 68.868 -0.094 0.000 0.864 100 T HN 0.313 nan 8.240 nan 0.000 0.481 101 I N 1.696 122.278 120.570 0.021 0.000 2.286 101 I HA -0.056 4.114 4.170 0.000 0.000 0.245 101 I C 3.173 179.406 176.117 0.193 0.000 1.104 101 I CA 1.059 62.393 61.300 0.058 0.000 1.397 101 I CB -0.626 37.400 38.000 0.044 0.000 1.072 101 I HN 0.293 nan 8.210 nan 0.000 0.417 102 A N 0.538 123.507 122.820 0.249 0.000 2.024 102 A HA -0.236 4.084 4.320 0.000 0.000 0.220 102 A C 2.259 180.110 177.584 0.444 0.000 1.164 102 A CA 1.484 53.763 52.037 0.404 0.000 0.643 102 A CB -0.526 18.713 19.000 0.398 0.000 0.806 102 A HN 0.306 nan 8.150 nan 0.000 0.451 103 K N -0.565 119.922 120.400 0.147 0.000 2.360 103 K HA -0.063 4.257 4.320 0.000 0.000 0.201 103 K C 1.560 178.158 176.600 -0.004 0.000 1.046 103 K CA 0.820 57.056 56.287 -0.084 0.000 0.940 103 K CB -0.204 31.986 32.500 -0.516 0.000 0.748 103 K HN 0.479 nan 8.250 nan 0.000 0.465 104 A N -0.090 122.726 122.820 -0.007 0.000 2.307 104 A HA 0.098 4.418 4.320 0.000 0.000 0.218 104 A C -0.301 177.041 177.584 -0.404 0.000 1.228 104 A CA 0.074 51.977 52.037 -0.223 0.000 0.857 104 A CB 0.086 18.877 19.000 -0.349 0.000 0.897 104 A HN 0.109 nan 8.150 nan 0.000 0.495 105 Y N -3.038 117.320 120.300 0.096 0.000 2.562 105 Y HA 0.557 5.107 4.550 -0.000 0.000 0.343 105 Y C 1.164 177.151 175.900 0.146 0.000 1.025 105 Y CA -0.291 57.874 58.100 0.109 0.000 1.082 105 Y CB 1.889 40.426 38.460 0.129 0.000 1.264 105 Y HN -0.012 nan 8.280 nan 0.000 0.478 106 A N 1.267 124.244 122.820 0.261 0.000 1.956 106 A HA 0.333 4.653 4.320 0.000 0.000 0.212 106 A C 0.106 177.824 177.584 0.223 0.000 1.188 106 A CA 0.667 52.821 52.037 0.194 0.000 0.675 106 A CB -0.011 19.051 19.000 0.103 0.000 0.845 106 A HN 0.580 nan 8.150 nan 0.000 0.455 107 L N -0.964 120.384 121.223 0.207 0.000 2.303 107 L HA 0.654 4.994 4.340 0.000 0.000 0.266 107 L C -0.485 176.672 176.870 0.478 0.000 1.011 107 L CA -1.125 53.874 54.840 0.265 0.000 0.818 107 L CB 1.664 43.689 42.059 -0.056 0.000 1.326 107 L HN 0.652 nan 8.230 nan 0.000 0.435 108 W N 0.955 122.506 121.300 0.418 0.000 3.066 108 W HA 0.717 5.377 4.660 0.000 0.000 0.330 108 W C -2.088 174.726 176.519 0.492 0.000 1.253 108 W CA -0.925 56.673 57.345 0.422 0.000 1.187 108 W CB 1.895 31.471 29.460 0.194 0.000 1.434 108 W HN 0.620 nan 8.180 nan 0.000 0.572 109 R N 2.568 123.147 120.500 0.133 0.000 2.548 109 R HA 0.460 4.800 4.340 0.000 0.000 0.280 109 R C -2.976 173.216 176.300 -0.181 0.000 1.061 109 R CA -1.485 54.416 56.100 -0.333 0.000 0.915 109 R CB 3.028 33.035 30.300 -0.487 0.000 1.210 109 R HN 0.070 nan 8.270 nan 0.000 0.442 110 P HA 0.219 nan 4.420 nan 0.000 0.282 110 P C -0.458 176.876 177.300 0.057 0.000 1.262 110 P CA -0.463 62.611 63.100 -0.044 0.000 0.773 110 P CB 1.242 32.764 31.700 -0.297 0.000 0.879 111 K N 0.945 121.431 120.400 0.144 0.000 2.335 111 K HA 0.112 4.432 4.320 0.000 0.000 0.195 111 K C 0.176 176.908 176.600 0.219 0.000 1.058 111 K CA 0.801 57.168 56.287 0.133 0.000 0.988 111 K CB 0.353 32.911 32.500 0.097 0.000 0.880 111 K HN 0.601 nan 8.250 nan 0.000 0.513 112 H N -1.535 117.618 119.070 0.139 0.000 3.087 112 H HA 0.101 4.657 4.556 0.000 0.000 0.348 112 H C -1.861 173.607 175.328 0.233 0.000 1.092 112 H CA -0.434 55.692 56.048 0.129 0.000 1.285 112 H CB 1.384 31.178 29.762 0.054 0.000 1.875 112 H HN 0.044 nan 8.280 nan 0.000 0.512 113 W N 6.684 127.781 121.300 -0.338 0.000 2.527 113 W HA 0.216 4.876 4.660 -0.000 0.000 0.293 113 W C -1.641 174.725 176.519 -0.256 0.000 1.036 113 W CA -0.327 56.910 57.345 -0.180 0.000 1.233 113 W CB 1.085 30.480 29.460 -0.108 0.000 1.116 113 W HN 0.743 nan 8.180 nan 0.000 0.335 114 E N 4.500 124.558 120.200 -0.237 0.000 2.210 114 E HA 0.490 4.840 4.350 0.000 0.000 0.266 114 E C -1.462 175.033 176.600 -0.176 0.000 0.883 114 E CA -0.649 55.672 56.400 -0.133 0.000 0.761 114 E CB 1.879 31.527 29.700 -0.087 0.000 1.156 114 E HN 0.229 nan 8.360 nan 0.000 0.412 115 I N 3.739 124.190 120.570 -0.198 0.000 2.392 115 I HA 0.242 4.412 4.170 0.000 0.000 0.295 115 I C -0.589 175.489 176.117 -0.065 0.000 0.985 115 I CA -0.681 60.456 61.300 -0.272 0.000 1.221 115 I CB 1.803 39.424 38.000 -0.631 0.000 1.366 115 I HN 0.330 nan 8.210 nan 0.000 0.467 116 V N 6.324 126.244 119.914 0.010 0.000 2.495 116 V HA 0.300 4.420 4.120 0.000 0.000 0.298 116 V C -0.912 175.285 176.094 0.171 0.000 1.031 116 V CA -0.930 61.424 62.300 0.090 0.000 0.871 116 V CB 1.426 33.301 31.823 0.086 0.000 0.988 116 V HN 0.516 nan 8.190 nan 0.000 0.432 117 Y N 5.767 126.092 120.300 0.041 0.000 2.326 117 Y HA 0.658 5.208 4.550 -0.000 0.000 0.337 117 Y C -0.657 175.309 175.900 0.109 0.000 1.023 117 Y CA -0.883 57.248 58.100 0.052 0.000 1.143 117 Y CB 1.049 39.479 38.460 -0.050 0.000 1.183 117 Y HN 0.521 nan 8.280 nan 0.000 0.485 118 L N 9.859 130.804 121.223 -0.465 0.000 2.316 118 L HA 0.444 4.784 4.340 0.000 0.000 0.280 118 L C -2.387 174.135 176.870 -0.580 0.000 1.006 118 L CA -2.135 52.499 54.840 -0.343 0.000 0.836 118 L CB 1.905 43.984 42.059 0.033 0.000 1.221 118 L HN 0.544 nan 8.230 nan 0.000 0.418 119 P HA 0.209 nan 4.420 nan 0.000 0.275 119 P C -0.902 176.416 177.300 0.029 0.000 1.228 119 P CA -0.511 62.472 63.100 -0.194 0.000 0.786 119 P CB 1.107 32.847 31.700 0.068 0.000 0.927 120 R N 1.970 122.539 120.500 0.114 0.000 2.818 120 R HA 0.416 4.756 4.340 0.000 0.000 0.258 120 R C -0.743 175.642 176.300 0.141 0.000 1.797 120 R CA -0.290 55.896 56.100 0.142 0.000 1.532 120 R CB 0.349 30.774 30.300 0.208 0.000 1.413 120 R HN 0.749 nan 8.270 nan 0.000 0.622 121 C N -2.174 117.210 119.300 0.140 0.000 3.275 121 C HA 0.551 5.011 4.460 0.000 0.000 0.340 121 C C 0.325 175.363 174.990 0.079 0.000 1.366 121 C CA -1.115 57.976 59.018 0.122 0.000 1.227 121 C CB 1.521 29.363 27.740 0.170 0.000 1.512 121 C HN 0.520 nan 8.230 nan 0.000 0.461 122 S N 0.266 115.980 115.700 0.024 0.000 2.572 122 S HA 0.381 4.851 4.470 0.000 0.000 0.279 122 S C 1.293 175.772 174.600 -0.203 0.000 1.341 122 S CA 0.676 58.833 58.200 -0.072 0.000 1.043 122 S CB 0.600 63.760 63.200 -0.067 0.000 0.887 122 S HN 1.875 nan 8.310 nan 0.000 0.516 123 T N 1.763 116.041 114.554 -0.460 0.000 3.284 123 T HA 0.143 4.493 4.350 0.000 0.000 0.252 123 T C 0.946 175.117 174.700 -0.882 0.000 1.144 123 T CA 0.385 61.758 62.100 -1.210 0.000 1.021 123 T CB -0.300 67.731 68.868 -1.394 0.000 0.984 123 T HN 0.737 nan 8.240 nan 0.000 0.545 124 Q N 0.657 120.232 119.800 -0.374 0.000 2.282 124 Q HA 0.125 4.465 4.340 0.000 0.000 0.206 124 Q C -0.085 175.884 176.000 -0.052 0.000 0.878 124 Q CA -0.014 55.684 55.803 -0.175 0.000 0.944 124 Q CB 0.565 29.235 28.738 -0.112 0.000 1.100 124 Q HN 0.437 nan 8.270 nan 0.000 0.509 125 T N 2.231 116.786 114.554 0.001 0.000 2.799 125 T HA 0.067 4.417 4.350 0.000 0.000 0.296 125 T C -0.167 174.599 174.700 0.110 0.000 0.947 125 T CA 0.015 62.172 62.100 0.094 0.000 1.141 125 T CB 0.637 69.614 68.868 0.180 0.000 0.891 125 T HN 0.038 nan 8.240 nan 0.000 0.533 126 D N 1.617 121.941 120.400 -0.126 0.000 2.348 126 D HA 0.577 5.217 4.640 0.000 0.000 0.249 126 D C 0.832 176.773 176.300 -0.599 0.000 1.110 126 D CA 0.315 54.082 54.000 -0.387 0.000 0.967 126 D CB 1.457 41.839 40.800 -0.697 0.000 1.139 126 D HN 0.844 nan 8.370 nan 0.000 0.466 127 G N -0.144 108.320 108.800 -0.559 0.000 2.663 127 G HA2 0.130 4.090 3.960 0.000 0.000 0.686 127 G HA3 0.130 4.090 3.960 0.000 0.000 0.686 127 G C -0.546 174.304 174.900 -0.083 0.000 1.288 127 G CA -0.194 44.726 45.100 -0.300 0.000 0.836 127 G HN 0.725 nan 8.290 nan 0.000 0.584 128 S N -1.034 114.671 115.700 0.009 0.000 2.732 128 S HA 0.848 5.318 4.470 0.000 0.000 0.293 128 S C -0.387 174.201 174.600 -0.021 0.000 1.159 128 S CA -0.327 57.845 58.200 -0.047 0.000 0.847 128 S CB 2.445 65.599 63.200 -0.078 0.000 1.169 128 S HN 1.834 nan 8.310 nan 0.000 0.501 129 I N 0.119 120.545 120.570 -0.239 0.000 2.646 129 I HA 0.585 4.755 4.170 0.000 0.000 0.299 129 I C -1.552 174.355 176.117 -0.351 0.000 1.036 129 I CA -0.665 60.358 61.300 -0.463 0.000 1.074 129 I CB 1.872 39.169 38.000 -1.171 0.000 1.258 129 I HN 0.838 nan 8.210 nan 0.000 0.430 130 E N 7.949 127.995 120.200 -0.256 0.000 2.256 130 E HA 0.556 4.906 4.350 0.000 0.000 0.268 130 E C -1.435 175.053 176.600 -0.187 0.000 0.877 130 E CA -0.739 55.591 56.400 -0.116 0.000 0.757 130 E CB 2.469 32.262 29.700 0.154 0.000 1.183 130 E HN 0.521 nan 8.360 nan 0.000 0.418 131 M N 1.216 120.676 119.600 -0.234 0.000 2.572 131 M HA 0.823 5.303 4.480 0.000 0.000 0.299 131 M C -0.103 176.102 176.300 -0.158 0.000 1.205 131 M CA -0.882 54.222 55.300 -0.326 0.000 0.876 131 M CB 2.672 35.131 32.600 -0.234 0.000 1.728 131 M HN 0.680 nan 8.290 nan 0.000 0.458 132 G N 0.778 109.368 108.800 -0.350 0.000 2.451 132 G HA2 0.678 4.638 3.960 0.000 0.000 0.292 132 G HA3 0.678 4.638 3.960 0.000 0.000 0.292 132 G C -2.410 172.367 174.900 -0.206 0.000 1.427 132 G CA -0.704 44.371 45.100 -0.041 0.000 0.792 132 G HN 0.491 nan 8.290 nan 0.000 0.498 133 F N -0.429 119.631 119.950 0.183 0.000 2.522 133 F HA 0.723 5.250 4.527 0.000 0.000 0.324 133 F C 0.290 176.146 175.800 0.093 0.000 1.077 133 F CA -0.775 57.338 58.000 0.189 0.000 0.944 133 F CB 2.313 41.447 39.000 0.224 0.000 1.175 133 F HN 0.142 nan 8.300 nan 0.000 0.468 134 L N 4.126 125.507 121.223 0.265 0.000 2.319 134 L HA 0.387 4.727 4.340 0.000 0.000 0.281 134 L C 0.351 177.316 176.870 0.158 0.000 1.005 134 L CA -0.402 54.518 54.840 0.133 0.000 0.828 134 L CB 1.656 43.730 42.059 0.025 0.000 1.227 134 L HN 0.722 nan 8.230 nan 0.000 0.415 135 L N 0.904 122.206 121.223 0.131 0.000 2.509 135 L HA 0.153 4.493 4.340 0.000 0.000 0.222 135 L C 0.159 177.103 176.870 0.123 0.000 1.123 135 L CA 0.478 55.398 54.840 0.132 0.000 0.856 135 L CB -0.060 42.054 42.059 0.092 0.000 0.985 135 L HN 0.583 nan 8.230 nan 0.000 0.456 136 D N -1.461 118.996 120.400 0.094 0.000 2.481 136 D HA 0.059 4.699 4.640 0.000 0.000 0.246 136 D C 0.405 176.757 176.300 0.087 0.000 1.109 136 D CA -0.638 53.425 54.000 0.104 0.000 0.845 136 D CB 1.198 42.046 40.800 0.081 0.000 1.160 136 D HN -0.024 nan 8.370 nan 0.000 0.534 137 Y N 3.165 123.467 120.300 0.003 0.000 2.465 137 Y HA -0.095 4.455 4.550 -0.000 0.000 0.289 137 Y C 1.977 177.846 175.900 -0.051 0.000 1.150 137 Y CA 1.770 59.849 58.100 -0.034 0.000 1.293 137 Y CB 0.245 38.662 38.460 -0.071 0.000 0.977 137 Y HN 0.589 nan 8.280 nan 0.000 0.556 138 A N -0.780 122.073 122.820 0.055 0.000 1.970 138 A HA -0.047 4.273 4.320 0.000 0.000 0.216 138 A C 0.828 178.377 177.584 -0.058 0.000 1.170 138 A CA 0.585 52.600 52.037 -0.037 0.000 0.645 138 A CB -0.418 18.550 19.000 -0.054 0.000 0.816 138 A HN 0.230 nan 8.150 nan 0.000 0.447 139 D N 1.385 121.761 120.400 -0.040 0.000 2.449 139 D HA 0.229 4.869 4.640 0.000 0.000 0.236 139 D C 0.706 176.954 176.300 -0.088 0.000 1.149 139 D CA 0.778 54.749 54.000 -0.047 0.000 0.878 139 D CB 0.761 41.545 40.800 -0.027 0.000 1.198 139 D HN 0.417 nan 8.370 nan 0.000 0.446 140 S N -0.127 115.529 115.700 -0.074 0.000 2.617 140 S HA 0.368 4.838 4.470 0.000 0.000 0.269 140 S C 0.086 174.632 174.600 -0.091 0.000 1.292 140 S CA -1.018 57.130 58.200 -0.086 0.000 1.010 140 S CB 1.124 64.284 63.200 -0.066 0.000 0.944 140 S HN 0.189 nan 8.310 nan 0.000 0.536 141 V N 3.186 123.040 119.914 -0.100 0.000 2.488 141 V HA 0.277 4.397 4.120 0.000 0.000 0.277 141 V C -1.995 174.052 176.094 -0.080 0.000 1.046 141 V CA -1.482 60.760 62.300 -0.098 0.000 0.986 141 V CB 0.108 31.867 31.823 -0.107 0.000 0.989 141 V HN 0.784 nan 8.190 nan 0.000 0.475 142 P HA 0.076 nan 4.420 nan 0.000 0.265 142 P C 0.694 177.956 177.300 -0.064 0.000 1.187 142 P CA 0.309 63.365 63.100 -0.074 0.000 0.766 142 P CB 0.439 32.088 31.700 -0.085 0.000 0.820 143 T N -2.150 112.370 114.554 -0.056 0.000 3.043 143 T HA 0.222 4.572 4.350 0.000 0.000 0.272 143 T C 0.229 174.906 174.700 -0.038 0.000 0.990 143 T CA -0.295 61.778 62.100 -0.045 0.000 0.897 143 T CB -0.504 68.338 68.868 -0.042 0.000 1.111 143 T HN 0.525 nan 8.240 nan 0.000 0.529 144 N N -0.854 117.819 118.700 -0.045 0.000 2.732 144 N HA 0.370 5.110 4.740 0.000 0.000 0.259 144 N C 0.432 175.910 175.510 -0.053 0.000 1.402 144 N CA -0.615 52.412 53.050 -0.038 0.000 0.829 144 N CB 0.671 39.135 38.487 -0.038 0.000 1.495 144 N HN -0.204 nan 8.380 nan 0.000 0.511 145 T N -0.434 114.096 114.554 -0.039 0.000 2.708 145 T HA -0.161 4.189 4.350 0.000 0.000 0.266 145 T C 1.561 176.185 174.700 -0.127 0.000 1.037 145 T CA 1.793 63.860 62.100 -0.056 0.000 1.146 145 T CB -0.346 68.515 68.868 -0.011 0.000 0.865 145 T HN 0.597 nan 8.240 nan 0.000 0.435 146 R N 0.436 120.878 120.500 -0.098 0.000 2.119 146 R HA -0.148 4.192 4.340 0.000 0.000 0.246 146 R C 2.365 178.571 176.300 -0.156 0.000 1.146 146 R CA 1.947 57.978 56.100 -0.115 0.000 0.962 146 R CB -0.522 29.733 30.300 -0.074 0.000 0.863 146 R HN 0.268 nan 8.270 nan 0.000 0.442 147 T N 0.279 114.750 114.554 -0.138 0.000 2.851 147 T HA -0.018 4.332 4.350 0.000 0.000 0.262 147 T C 1.642 176.224 174.700 -0.197 0.000 1.043 147 T CA 0.862 62.878 62.100 -0.140 0.000 1.140 147 T CB -0.002 68.808 68.868 -0.097 0.000 0.872 147 T HN 0.124 nan 8.240 nan 0.000 0.446 148 M N 1.430 120.897 119.600 -0.222 0.000 2.159 148 M HA 0.015 4.495 4.480 0.000 0.000 0.263 148 M C 2.594 178.513 176.300 -0.636 0.000 1.063 148 M CA 1.200 56.342 55.300 -0.264 0.000 1.110 148 M CB -1.144 31.369 32.600 -0.145 0.000 1.374 148 M HN 0.282 nan 8.290 nan 0.000 0.411 149 A N -1.077 121.177 122.820 -0.943 0.000 2.131 149 A HA -0.105 4.215 4.320 0.000 0.000 0.220 149 A C 2.157 179.279 177.584 -0.771 0.000 1.158 149 A CA 1.868 52.965 52.037 -1.567 0.000 0.665 149 A CB -0.597 17.910 19.000 -0.823 0.000 0.795 149 A HN 0.535 nan 8.150 nan 0.000 0.460 150 S N 0.089 115.547 115.700 -0.403 0.000 2.575 150 S HA 0.095 4.565 4.470 0.000 0.000 0.215 150 S C 0.964 175.514 174.600 -0.082 0.000 0.966 150 S CA 0.294 58.386 58.200 -0.181 0.000 0.911 150 S CB -0.200 62.924 63.200 -0.127 0.000 0.780 150 S HN 0.763 nan 8.310 nan 0.000 0.514 151 S N 1.487 117.142 115.700 -0.075 0.000 2.600 151 S HA 0.239 4.709 4.470 0.000 0.000 0.265 151 S C 0.227 174.918 174.600 0.151 0.000 1.325 151 S CA -0.489 57.741 58.200 0.049 0.000 1.002 151 S CB 0.118 63.356 63.200 0.064 0.000 0.921 151 S HN 0.147 nan 8.310 nan 0.000 0.554 152 T N 2.549 117.217 114.554 0.190 0.000 2.888 152 T HA 0.264 4.614 4.350 0.000 0.000 0.301 152 T C 0.580 175.480 174.700 0.334 0.000 1.001 152 T CA 0.352 62.585 62.100 0.222 0.000 1.147 152 T CB 0.141 69.128 68.868 0.198 0.000 0.931 152 T HN 0.869 nan 8.240 nan 0.000 0.541 153 S N 1.035 116.891 115.700 0.261 0.000 3.641 153 S HA -0.179 4.291 4.470 0.000 0.000 0.346 153 S C 0.104 174.873 174.600 0.281 0.000 1.074 153 S CA 0.056 58.417 58.200 0.269 0.000 1.026 153 S CB -1.826 61.580 63.200 0.343 0.000 0.908 153 S HN 0.704 nan 8.310 nan 0.000 0.479 154 F N 1.909 121.925 119.950 0.110 0.000 2.553 154 F HA 0.493 5.020 4.527 -0.000 0.000 0.356 154 F C 0.666 176.488 175.800 0.036 0.000 1.142 154 F CA 1.108 59.138 58.000 0.051 0.000 1.322 154 F CB 0.830 39.839 39.000 0.015 0.000 1.126 154 F HN 0.138 nan 8.300 nan 0.000 0.599 155 T N 4.015 117.873 114.554 -1.159 0.000 2.942 155 T HA 0.482 4.832 4.350 0.000 0.000 0.327 155 T C -1.140 172.921 174.700 -1.066 0.000 1.360 155 T CA -0.268 61.268 62.100 -0.939 0.000 1.055 155 T CB 1.314 69.966 68.868 -0.359 0.000 1.261 155 T HN 1.031 nan 8.240 nan 0.000 0.485 156 T N 1.105 115.231 114.554 -0.714 0.000 2.843 156 T HA 0.809 5.159 4.350 0.000 0.000 0.302 156 T C -1.611 172.915 174.700 -0.290 0.000 1.232 156 T CA -0.121 61.708 62.100 -0.452 0.000 1.009 156 T CB 1.725 70.431 68.868 -0.270 0.000 1.254 156 T HN 0.936 nan 8.240 nan 0.000 0.504 157 S N 1.546 117.087 115.700 -0.266 0.000 2.597 157 S HA 0.402 4.872 4.470 0.000 0.000 0.274 157 S C -1.661 172.781 174.600 -0.263 0.000 1.132 157 S CA -0.794 57.263 58.200 -0.238 0.000 0.835 157 S CB 0.830 63.906 63.200 -0.207 0.000 1.092 157 S HN 1.091 nan 8.310 nan 0.000 0.457 158 N N 2.072 120.584 118.700 -0.315 0.000 2.441 158 N HA 0.015 4.755 4.740 0.000 0.000 0.251 158 N C 1.800 177.121 175.510 -0.315 0.000 1.242 158 N CA 0.270 53.090 53.050 -0.383 0.000 0.898 158 N CB 0.324 38.403 38.487 -0.679 0.000 1.100 158 N HN 0.997 nan 8.380 nan 0.000 0.443 159 V N -1.380 118.453 119.914 -0.136 0.000 2.828 159 V HA -0.126 3.994 4.120 0.000 0.000 0.260 159 V C 1.254 177.531 176.094 0.305 0.000 1.101 159 V CA 0.983 63.356 62.300 0.121 0.000 1.123 159 V CB -1.108 30.878 31.823 0.271 0.000 0.704 159 V HN 0.852 nan 8.190 nan 0.000 0.493 160 W N 0.621 122.012 121.300 0.152 0.000 3.123 160 W HA 0.685 5.345 4.660 0.000 0.000 0.383 160 W C 0.471 177.059 176.519 0.115 0.000 1.102 160 W CA -0.375 57.048 57.345 0.131 0.000 1.865 160 W CB -0.930 28.573 29.460 0.072 0.000 1.111 160 W HN 0.271 nan 8.180 nan 0.000 0.621 161 G N 0.411 109.172 108.800 -0.065 0.000 2.522 161 G HA2 0.427 4.387 3.960 0.000 0.000 0.304 161 G HA3 0.427 4.387 3.960 0.000 0.000 0.304 161 G C 0.846 175.798 174.900 0.087 0.000 1.210 161 G CA 0.065 45.116 45.100 -0.081 0.000 0.960 161 G HN 0.577 nan 8.290 nan 0.000 0.497 162 G N -1.782 107.049 108.800 0.051 0.000 2.132 162 G HA2 -0.031 3.929 3.960 0.000 0.000 0.234 162 G HA3 -0.031 3.929 3.960 0.000 0.000 0.234 162 G C 1.336 176.260 174.900 0.041 0.000 0.989 162 G CA 0.849 45.990 45.100 0.068 0.000 0.676 162 G HN 1.621 nan 8.290 nan 0.000 0.522 163 G N 0.538 109.370 108.800 0.053 0.000 2.442 163 G HA2 -0.149 3.811 3.960 0.000 0.000 0.219 163 G HA3 -0.149 3.811 3.960 0.000 0.000 0.219 163 G C 1.225 176.133 174.900 0.012 0.000 1.141 163 G CA 1.571 46.694 45.100 0.038 0.000 0.763 163 G HN 0.496 nan 8.290 nan 0.000 0.554 164 D N 0.828 121.237 120.400 0.015 0.000 2.309 164 D HA -0.072 4.568 4.640 0.000 0.000 0.212 164 D C 2.536 178.829 176.300 -0.011 0.000 0.968 164 D CA 0.996 54.997 54.000 0.002 0.000 0.882 164 D CB -0.591 40.213 40.800 0.006 0.000 0.918 164 D HN 0.354 nan 8.370 nan 0.000 0.503 165 G N 1.048 109.843 108.800 -0.009 0.000 2.462 165 G HA2 -0.281 3.679 3.960 0.000 0.000 0.220 165 G HA3 -0.281 3.679 3.960 0.000 0.000 0.220 165 G C 1.709 176.578 174.900 -0.052 0.000 1.121 165 G CA 1.284 46.374 45.100 -0.017 0.000 0.758 165 G HN 0.417 nan 8.290 nan 0.000 0.559 166 S N 1.190 116.849 115.700 -0.069 0.000 2.440 166 S HA -0.172 4.298 4.470 0.000 0.000 0.238 166 S C 2.386 176.920 174.600 -0.110 0.000 1.010 166 S CA 1.812 59.942 58.200 -0.117 0.000 0.972 166 S CB -0.508 62.629 63.200 -0.105 0.000 0.774 166 S HN 0.616 nan 8.310 nan 0.000 0.501 167 S N 1.547 117.206 115.700 -0.069 0.000 2.461 167 S HA 0.179 4.649 4.470 0.000 0.000 0.228 167 S C 1.744 176.311 174.600 -0.054 0.000 1.005 167 S CA 0.381 58.547 58.200 -0.057 0.000 0.942 167 S CB -0.745 62.434 63.200 -0.036 0.000 0.776 167 S HN 0.559 nan 8.310 nan 0.000 0.514 168 L N 0.834 122.025 121.223 -0.054 0.000 2.291 168 L HA 0.200 4.540 4.340 0.000 0.000 0.214 168 L C 0.765 177.601 176.870 -0.057 0.000 1.120 168 L CA 0.268 55.082 54.840 -0.044 0.000 0.799 168 L CB -0.486 41.557 42.059 -0.027 0.000 0.925 168 L HN 0.308 nan 8.230 nan 0.000 0.446 169 L N -0.231 120.933 121.223 -0.097 0.000 2.456 169 L HA -0.051 4.289 4.340 0.000 0.000 0.272 169 L C 1.212 178.076 176.870 -0.011 0.000 1.189 169 L CA 0.162 54.932 54.840 -0.116 0.000 0.846 169 L CB 0.047 41.931 42.059 -0.292 0.000 1.111 169 L HN 0.275 nan 8.230 nan 0.000 0.475 170 H N -0.685 118.316 119.070 -0.116 0.000 3.631 170 H HA -0.202 4.354 4.556 0.000 0.000 0.202 170 H C 0.454 175.743 175.328 -0.065 0.000 1.029 170 H CA 1.317 57.316 56.048 -0.082 0.000 1.208 170 H CB -0.678 29.029 29.762 -0.092 0.000 1.124 170 H HN 0.832 nan 8.280 nan 0.000 0.329 171 T N -4.260 110.272 114.554 -0.037 0.000 2.938 171 T HA 0.611 4.961 4.350 0.000 0.000 0.285 171 T C 1.041 175.690 174.700 -0.084 0.000 1.028 171 T CA -0.128 61.938 62.100 -0.056 0.000 1.005 171 T CB 2.094 70.946 68.868 -0.027 0.000 1.157 171 T HN 0.114 nan 8.240 nan 0.000 0.550 172 S N 0.302 115.953 115.700 -0.082 0.000 2.554 172 S HA 0.310 4.780 4.470 0.000 0.000 0.226 172 S C 0.888 175.442 174.600 -0.078 0.000 0.980 172 S CA -0.530 57.610 58.200 -0.100 0.000 0.939 172 S CB -0.495 62.642 63.200 -0.105 0.000 0.832 172 S HN 0.599 nan 8.310 nan 0.000 0.486 173 M N 1.715 121.283 119.600 -0.053 0.000 2.231 173 M HA 0.043 4.523 4.480 0.000 0.000 0.299 173 M C 0.465 176.747 176.300 -0.031 0.000 1.076 173 M CA 0.908 56.186 55.300 -0.037 0.000 1.152 173 M CB 0.242 32.826 32.600 -0.027 0.000 1.414 173 M HN -0.012 nan 8.290 nan 0.000 0.439 174 K N 0.444 120.834 120.400 -0.017 0.000 2.156 174 K HA 0.240 4.560 4.320 0.000 0.000 0.254 174 K C -0.404 176.199 176.600 0.005 0.000 0.950 174 K CA -0.404 55.882 56.287 -0.002 0.000 0.849 174 K CB 1.724 34.224 32.500 0.002 0.000 1.100 174 K HN 0.670 nan 8.250 nan 0.000 0.434 175 S N 3.233 118.944 115.700 0.018 0.000 2.599 175 S HA 0.008 4.478 4.470 0.000 0.000 0.303 175 S C -0.212 174.394 174.600 0.009 0.000 1.267 175 S CA 0.379 58.589 58.200 0.017 0.000 1.055 175 S CB -0.223 62.993 63.200 0.026 0.000 0.790 175 S HN 0.590 nan 8.310 nan 0.000 0.500 176 M N 3.133 122.736 119.600 0.005 0.000 2.790 176 M HA 0.654 5.134 4.480 0.000 0.000 0.272 176 M C -0.009 176.292 176.300 0.001 0.000 1.168 176 M CA -0.225 55.077 55.300 0.002 0.000 0.829 176 M CB 0.897 33.497 32.600 0.001 0.000 1.675 176 M HN 1.303 nan 8.290 nan 0.000 0.505 177 G N 2.453 111.254 108.800 0.002 0.000 2.584 177 G HA2 -0.257 3.703 3.960 0.000 0.000 0.229 177 G HA3 -0.257 3.703 3.960 0.000 0.000 0.229 177 G C -0.303 174.598 174.900 0.001 0.000 1.320 177 G CA 0.380 45.482 45.100 0.003 0.000 0.891 177 G HN 1.698 nan 8.290 nan 0.000 0.573 178 N N 0.837 119.539 118.700 0.004 0.000 2.434 178 N HA 0.470 5.210 4.740 0.000 0.000 0.196 178 N C 0.983 176.493 175.510 0.001 0.000 1.183 178 N CA 1.283 54.331 53.050 -0.003 0.000 0.849 178 N CB -0.182 38.304 38.487 -0.002 0.000 0.992 178 N HN 1.626 nan 8.380 nan 0.000 0.460 179 A N 0.274 123.098 122.820 0.006 0.000 2.580 179 A HA 0.168 4.488 4.320 0.000 0.000 0.244 179 A C -0.007 177.586 177.584 0.016 0.000 1.045 179 A CA -0.133 51.912 52.037 0.014 0.000 0.761 179 A CB -0.005 19.001 19.000 0.011 0.000 0.962 179 A HN 0.173 nan 8.150 nan 0.000 0.512 180 V N 4.842 124.781 119.914 0.042 0.000 2.318 180 V HA 0.513 4.633 4.120 0.000 0.000 0.271 180 V C 0.624 176.748 176.094 0.050 0.000 1.030 180 V CA 0.469 62.789 62.300 0.033 0.000 0.844 180 V CB 0.473 32.345 31.823 0.082 0.000 1.015 180 V HN 1.151 nan 8.190 nan 0.000 0.460 181 T N 1.052 115.618 114.554 0.021 0.000 2.883 181 T HA 0.743 5.093 4.350 0.000 0.000 0.296 181 T C -0.561 174.169 174.700 0.050 0.000 1.117 181 T CA -0.852 61.273 62.100 0.042 0.000 1.006 181 T CB 2.123 71.017 68.868 0.044 0.000 1.191 181 T HN 0.496 nan 8.240 nan 0.000 0.508 182 S N 0.019 115.778 115.700 0.098 0.000 2.720 182 S HA 0.684 5.154 4.470 0.000 0.000 0.278 182 S C -1.014 173.758 174.600 0.287 0.000 1.172 182 S CA -0.467 57.859 58.200 0.210 0.000 1.019 182 S CB 0.422 63.811 63.200 0.314 0.000 1.049 182 S HN 1.322 nan 8.310 nan 0.000 0.483 183 A N 4.127 127.081 122.820 0.223 0.000 2.331 183 A HA 0.736 5.056 4.320 0.000 0.000 0.320 183 A C -0.607 176.919 177.584 -0.097 0.000 1.138 183 A CA -0.692 51.380 52.037 0.060 0.000 0.790 183 A CB 0.937 19.898 19.000 -0.064 0.000 1.206 183 A HN 0.984 nan 8.150 nan 0.000 0.470 184 L N 4.117 125.079 121.223 -0.434 0.000 2.410 184 L HA 0.418 4.758 4.340 0.000 0.000 0.273 184 L C -2.256 174.437 176.870 -0.296 0.000 1.144 184 L CA -1.389 53.003 54.840 -0.747 0.000 0.863 184 L CB 0.343 41.854 42.059 -0.915 0.000 1.140 184 L HN 0.363 nan 8.230 nan 0.000 0.463 185 P HA 0.127 nan 4.420 nan 0.000 0.268 185 P C 0.081 177.292 177.300 -0.148 0.000 1.485 185 P CA 0.003 63.020 63.100 -0.139 0.000 1.102 185 P CB 0.066 31.689 31.700 -0.128 0.000 1.501 186 C N 1.539 120.809 119.300 -0.050 0.000 2.511 186 C HA -0.063 4.397 4.460 0.000 0.000 0.277 186 C C 1.871 176.825 174.990 -0.059 0.000 1.451 186 C CA 0.548 59.609 59.018 0.071 0.000 1.735 186 C CB -1.786 26.052 27.740 0.163 0.000 1.704 186 C HN 0.603 nan 8.230 nan 0.000 0.571 187 D N 2.080 122.399 120.400 -0.135 0.000 2.263 187 D HA -0.219 4.421 4.640 0.000 0.000 0.208 187 D C 1.711 177.860 176.300 -0.251 0.000 0.971 187 D CA 1.250 55.165 54.000 -0.142 0.000 0.867 187 D CB -0.658 40.075 40.800 -0.110 0.000 0.929 187 D HN 0.761 nan 8.370 nan 0.000 0.492 188 E N -0.111 119.802 120.200 -0.479 0.000 2.418 188 E HA -0.099 4.251 4.350 0.000 0.000 0.197 188 E C 0.633 176.854 176.600 -0.632 0.000 1.026 188 E CA 0.408 56.446 56.400 -0.603 0.000 0.862 188 E CB -0.503 28.740 29.700 -0.761 0.000 0.799 188 E HN 0.445 nan 8.360 nan 0.000 0.518 189 F N 0.995 120.884 119.950 -0.102 0.000 2.653 189 F HA 0.215 4.742 4.527 -0.000 0.000 0.304 189 F C 1.877 177.547 175.800 -0.218 0.000 1.092 189 F CA -0.151 57.770 58.000 -0.132 0.000 1.279 189 F CB 0.591 39.552 39.000 -0.064 0.000 1.044 189 F HN 0.043 nan 8.300 nan 0.000 0.564 190 S N -0.331 115.323 115.700 -0.078 0.000 2.500 190 S HA -0.134 4.336 4.470 0.000 0.000 0.239 190 S C 1.292 175.779 174.600 -0.189 0.000 0.989 190 S CA 1.131 59.256 58.200 -0.126 0.000 0.951 190 S CB -0.327 62.818 63.200 -0.093 0.000 0.759 190 S HN 0.407 nan 8.310 nan 0.000 0.523 191 N N 0.349 118.934 118.700 -0.192 0.000 2.210 191 N HA 0.205 4.945 4.740 0.000 0.000 0.203 191 N C 0.055 175.404 175.510 -0.268 0.000 1.175 191 N CA 0.059 52.992 53.050 -0.196 0.000 0.894 191 N CB 0.343 38.758 38.487 -0.119 0.000 1.041 191 N HN 0.395 nan 8.380 nan 0.000 0.506 192 K N 0.024 120.235 120.400 -0.315 0.000 2.118 192 K HA 0.197 4.517 4.320 0.000 0.000 0.264 192 K C -1.373 174.881 176.600 -0.577 0.000 1.000 192 K CA -0.125 55.921 56.287 -0.402 0.000 0.929 192 K CB 0.783 33.008 32.500 -0.459 0.000 1.021 192 K HN -0.086 nan 8.250 nan 0.000 0.463 193 W N 4.138 125.213 121.300 -0.376 0.000 2.647 193 W HA 0.370 5.030 4.660 -0.000 0.000 0.328 193 W C -1.164 175.129 176.519 -0.377 0.000 1.018 193 W CA -0.698 56.491 57.345 -0.260 0.000 1.245 193 W CB 1.004 30.411 29.460 -0.087 0.000 1.356 193 W HN 0.372 nan 8.180 nan 0.000 0.443 194 F N 3.544 123.487 119.950 -0.012 0.000 2.377 194 F HA 0.414 4.941 4.527 0.000 0.000 0.328 194 F C 0.750 176.666 175.800 0.193 0.000 1.094 194 F CA -0.794 57.178 58.000 -0.047 0.000 1.093 194 F CB 0.854 39.623 39.000 -0.386 0.000 1.214 194 F HN -0.104 nan 8.300 nan 0.000 0.518 195 K N 3.016 123.653 120.400 0.394 0.000 2.205 195 K HA 0.350 4.670 4.320 0.000 0.000 0.279 195 K C -0.624 176.170 176.600 0.324 0.000 1.027 195 K CA -0.420 56.047 56.287 0.301 0.000 0.932 195 K CB 1.135 33.729 32.500 0.157 0.000 1.032 195 K HN 0.582 nan 8.250 nan 0.000 0.466 196 L N 1.891 123.264 121.223 0.250 0.000 2.500 196 L HA 0.031 4.371 4.340 0.000 0.000 0.272 196 L C 0.723 177.412 176.870 -0.303 0.000 1.149 196 L CA 0.163 54.960 54.840 -0.071 0.000 0.897 196 L CB 0.471 42.531 42.059 0.002 0.000 1.178 196 L HN 0.529 nan 8.230 nan 0.000 0.473 197 S N 2.472 117.867 115.700 -0.510 0.000 2.454 197 S HA 0.355 4.825 4.470 0.000 0.000 0.306 197 S C 0.028 174.196 174.600 -0.720 0.000 1.100 197 S CA -0.617 57.306 58.200 -0.462 0.000 1.087 197 S CB 0.695 63.681 63.200 -0.357 0.000 1.019 197 S HN 0.548 nan 8.310 nan 0.000 0.480 198 W N 2.915 124.195 121.300 -0.032 0.000 3.107 198 W HA 0.240 4.900 4.660 -0.000 0.000 0.293 198 W C 1.009 177.525 176.519 -0.005 0.000 1.239 198 W CA -0.375 56.959 57.345 -0.020 0.000 1.653 198 W CB 0.088 29.536 29.460 -0.019 0.000 1.068 198 W HN 0.702 nan 8.180 nan 0.000 0.615 199 S N -0.421 115.348 115.700 0.115 0.000 2.617 199 S HA 0.564 5.034 4.470 0.000 0.000 0.283 199 S C 0.090 174.732 174.600 0.070 0.000 1.189 199 S CA -0.601 57.653 58.200 0.090 0.000 1.036 199 S CB 1.696 64.931 63.200 0.058 0.000 1.014 199 S HN -0.136 nan 8.310 nan 0.000 0.522 200 T N 3.390 117.992 114.554 0.080 0.000 2.889 200 T HA 0.434 4.784 4.350 0.000 0.000 0.291 200 T C -2.345 172.410 174.700 0.092 0.000 0.995 200 T CA -0.727 61.424 62.100 0.086 0.000 1.092 200 T CB 0.267 69.181 68.868 0.076 0.000 0.954 200 T HN 0.519 nan 8.240 nan 0.000 0.506 201 P HA 0.147 nan 4.420 nan 0.000 0.264 201 P C 0.052 177.397 177.300 0.076 0.000 1.193 201 P CA -0.062 63.096 63.100 0.097 0.000 0.763 201 P CB 0.487 32.191 31.700 0.008 0.000 0.810 202 E N 1.742 121.982 120.200 0.068 0.000 2.385 202 E HA 0.047 4.397 4.350 0.000 0.000 0.254 202 E C 0.949 177.581 176.600 0.055 0.000 1.228 202 E CA -0.606 55.827 56.400 0.055 0.000 0.956 202 E CB 0.440 30.168 29.700 0.047 0.000 1.116 202 E HN 0.411 nan 8.360 nan 0.000 0.507 203 E N 0.335 120.562 120.200 0.045 0.000 2.060 203 E HA -0.112 4.238 4.350 0.000 0.000 0.189 203 E C 2.121 178.744 176.600 0.037 0.000 0.974 203 E CA 1.209 57.633 56.400 0.041 0.000 0.808 203 E CB -0.538 29.179 29.700 0.029 0.000 0.768 203 E HN 0.511 nan 8.360 nan 0.000 0.453 204 S N 0.710 116.430 115.700 0.033 0.000 2.465 204 S HA -0.148 4.322 4.470 0.000 0.000 0.241 204 S C 0.987 175.607 174.600 0.034 0.000 1.000 204 S CA 0.416 58.635 58.200 0.030 0.000 0.964 204 S CB -0.296 62.921 63.200 0.028 0.000 0.763 204 S HN 0.158 nan 8.310 nan 0.000 0.512 205 E N 2.508 122.732 120.200 0.040 0.000 2.324 205 E HA 0.092 4.442 4.350 0.000 0.000 0.271 205 E C -0.220 176.399 176.600 0.032 0.000 1.028 205 E CA -0.477 55.948 56.400 0.041 0.000 0.890 205 E CB 0.324 30.052 29.700 0.047 0.000 1.004 205 E HN 0.284 nan 8.360 nan 0.000 0.431 206 N N 3.348 122.069 118.700 0.035 0.000 2.447 206 N HA -0.079 4.661 4.740 0.000 0.000 0.263 206 N C 0.552 176.064 175.510 0.003 0.000 1.226 206 N CA 0.567 53.632 53.050 0.026 0.000 0.906 206 N CB 1.237 39.761 38.487 0.062 0.000 1.060 206 N HN 0.604 nan 8.380 nan 0.000 0.468 207 A N 5.188 127.989 122.820 -0.032 0.000 1.948 207 A HA -0.219 4.101 4.320 0.000 0.000 0.220 207 A C 1.716 179.292 177.584 -0.014 0.000 1.177 207 A CA 1.410 53.453 52.037 0.010 0.000 0.636 207 A CB -0.742 18.247 19.000 -0.019 0.000 0.815 207 A HN 0.867 nan 8.150 nan 0.000 0.449 208 H N -1.236 117.864 119.070 0.049 0.000 2.422 208 H HA -0.113 4.443 4.556 0.000 0.000 0.298 208 H C 2.036 177.369 175.328 0.008 0.000 1.098 208 H CA 1.758 57.827 56.048 0.034 0.000 1.315 208 H CB -0.460 29.322 29.762 0.034 0.000 1.382 208 H HN 0.465 nan 8.280 nan 0.000 0.523 209 L N 0.548 121.841 121.223 0.117 0.000 2.044 209 L HA -0.077 4.263 4.340 0.000 0.000 0.205 209 L C 2.229 179.083 176.870 -0.028 0.000 1.075 209 L CA 1.664 56.554 54.840 0.083 0.000 0.747 209 L CB -0.844 41.276 42.059 0.102 0.000 0.903 209 L HN 0.066 nan 8.230 nan 0.000 0.435 210 T N -0.798 113.628 114.554 -0.213 0.000 2.759 210 T HA -0.255 4.095 4.350 0.000 0.000 0.269 210 T C 1.512 175.727 174.700 -0.807 0.000 1.042 210 T CA 1.751 63.415 62.100 -0.727 0.000 1.140 210 T CB -0.521 67.732 68.868 -1.024 0.000 0.864 210 T HN 0.517 nan 8.240 nan 0.000 0.455 211 D N 0.832 121.024 120.400 -0.346 0.000 2.265 211 D HA -0.119 4.521 4.640 0.000 0.000 0.208 211 D C 2.202 178.477 176.300 -0.042 0.000 0.977 211 D CA 1.527 55.461 54.000 -0.110 0.000 0.871 211 D CB -0.071 40.787 40.800 0.096 0.000 0.925 211 D HN 0.539 nan 8.370 nan 0.000 0.485 212 T N -2.379 112.161 114.554 -0.023 0.000 2.995 212 T HA -0.168 4.182 4.350 0.000 0.000 0.269 212 T C 1.440 176.295 174.700 0.258 0.000 1.091 212 T CA 0.983 63.157 62.100 0.124 0.000 1.128 212 T CB -0.473 68.489 68.868 0.156 0.000 0.891 212 T HN 0.486 nan 8.240 nan 0.000 0.492 213 Y N -0.650 119.730 120.300 0.133 0.000 2.588 213 Y HA 0.746 5.296 4.550 -0.000 0.000 0.247 213 Y C -0.324 175.601 175.900 0.042 0.000 1.157 213 Y CA -1.332 56.889 58.100 0.201 0.000 1.215 213 Y CB 0.242 38.773 38.460 0.117 0.000 1.245 213 Y HN -0.006 nan 8.280 nan 0.000 0.534 214 V N 3.585 123.348 119.914 -0.252 0.000 2.326 214 V HA 0.281 4.401 4.120 0.000 0.000 0.281 214 V C -1.644 174.287 176.094 -0.271 0.000 1.015 214 V CA -1.767 60.363 62.300 -0.284 0.000 0.823 214 V CB 1.752 33.394 31.823 -0.302 0.000 1.009 214 V HN -0.006 nan 8.190 nan 0.000 0.436 215 P HA -0.051 nan 4.420 nan 0.000 0.215 215 P C 0.330 177.528 177.300 -0.169 0.000 1.157 215 P CA 1.692 64.352 63.100 -0.734 0.000 0.874 215 P CB 0.359 31.194 31.700 -1.442 0.000 0.790 216 A N -2.887 119.856 122.820 -0.128 0.000 2.490 216 A HA 0.614 4.934 4.320 0.000 0.000 0.292 216 A C -1.365 176.303 177.584 0.140 0.000 1.047 216 A CA -0.744 51.346 52.037 0.087 0.000 0.632 216 A CB 0.673 19.771 19.000 0.164 0.000 1.323 216 A HN -0.158 nan 8.150 nan 0.000 0.448 217 R N -0.462 120.171 120.500 0.223 0.000 2.599 217 R HA 0.615 4.955 4.340 0.000 0.000 0.295 217 R C -1.673 174.805 176.300 0.296 0.000 0.963 217 R CA -0.416 55.808 56.100 0.207 0.000 0.883 217 R CB 2.006 32.331 30.300 0.041 0.000 1.171 217 R HN 0.609 nan 8.270 nan 0.000 0.450 218 F N 3.077 123.085 119.950 0.096 0.000 2.420 218 F HA 0.464 4.991 4.527 0.000 0.000 0.342 218 F C -0.832 174.965 175.800 -0.004 0.000 1.113 218 F CA -0.729 57.169 58.000 -0.171 0.000 1.059 218 F CB 1.238 40.127 39.000 -0.184 0.000 1.128 218 F HN 0.095 nan 8.300 nan 0.000 0.475 219 V N 6.392 125.863 119.914 -0.738 0.000 2.555 219 V HA 0.607 4.727 4.120 0.000 0.000 0.302 219 V C -0.853 174.839 176.094 -0.670 0.000 1.038 219 V CA -0.874 61.132 62.300 -0.490 0.000 0.887 219 V CB 1.731 33.391 31.823 -0.272 0.000 0.991 219 V HN 0.588 nan 8.190 nan 0.000 0.434 220 V N 5.000 124.726 119.914 -0.313 0.000 2.588 220 V HA 0.650 4.770 4.120 0.000 0.000 0.304 220 V C -0.176 175.901 176.094 -0.028 0.000 1.042 220 V CA -0.673 61.502 62.300 -0.208 0.000 0.877 220 V CB 1.935 33.752 31.823 -0.009 0.000 0.996 220 V HN 0.889 nan 8.190 nan 0.000 0.425 221 R N 1.863 122.355 120.500 -0.013 0.000 2.771 221 R HA 0.702 5.042 4.340 0.000 0.000 0.274 221 R C -0.879 175.532 176.300 0.185 0.000 0.987 221 R CA -0.351 55.797 56.100 0.079 0.000 0.908 221 R CB 2.218 32.528 30.300 0.017 0.000 1.213 221 R HN 0.739 nan 8.270 nan 0.000 0.468 222 S N 0.349 116.185 115.700 0.227 0.000 2.475 222 S HA 0.140 4.610 4.470 0.000 0.000 0.298 222 S C 0.282 174.980 174.600 0.164 0.000 1.119 222 S CA -0.716 57.654 58.200 0.283 0.000 1.085 222 S CB 1.251 64.579 63.200 0.214 0.000 1.028 222 S HN 0.731 nan 8.310 nan 0.000 0.489 223 D N 2.863 123.369 120.400 0.177 0.000 2.360 223 D HA 0.014 4.654 4.640 0.000 0.000 0.210 223 D C -0.013 176.405 176.300 0.196 0.000 1.047 223 D CA 0.003 54.088 54.000 0.141 0.000 0.854 223 D CB -0.053 40.820 40.800 0.122 0.000 0.936 223 D HN 0.398 nan 8.370 nan 0.000 0.514 224 F N 1.991 121.966 119.950 0.042 0.000 2.311 224 F HA 0.451 4.978 4.527 0.000 0.000 0.371 224 F C -2.623 173.184 175.800 0.012 0.000 1.083 224 F CA -2.613 55.405 58.000 0.030 0.000 1.113 224 F CB 1.405 40.431 39.000 0.044 0.000 1.349 224 F HN -0.339 nan 8.300 nan 0.000 0.470 225 P HA 0.133 nan 4.420 nan 0.000 0.268 225 P C -0.947 176.101 177.300 -0.419 0.000 1.204 225 P CA -0.052 62.900 63.100 -0.248 0.000 0.768 225 P CB 0.994 32.574 31.700 -0.199 0.000 0.842 226 V N 1.299 121.089 119.914 -0.205 0.000 2.881 226 V HA 0.298 4.418 4.120 0.000 0.000 0.316 226 V C 1.051 177.085 176.094 -0.100 0.000 1.070 226 V CA -0.431 61.784 62.300 -0.142 0.000 0.976 226 V CB 1.548 33.379 31.823 0.012 0.000 1.038 226 V HN 0.286 nan 8.190 nan 0.000 0.446 227 V N 1.556 121.430 119.914 -0.066 0.000 2.283 227 V HA -0.015 4.105 4.120 0.000 0.000 0.243 227 V C 1.220 177.298 176.094 -0.027 0.000 1.039 227 V CA 2.086 64.359 62.300 -0.045 0.000 1.016 227 V CB -0.788 31.020 31.823 -0.024 0.000 0.650 227 V HN 1.019 nan 8.190 nan 0.000 0.449 228 T N 1.016 115.564 114.554 -0.009 0.000 2.797 228 T HA 0.706 5.056 4.350 0.000 0.000 0.279 228 T C -0.038 174.657 174.700 -0.009 0.000 0.991 228 T CA -0.072 62.024 62.100 -0.006 0.000 0.979 228 T CB 1.518 70.389 68.868 0.006 0.000 0.943 228 T HN 0.491 nan 8.240 nan 0.000 0.444 229 A N 3.504 126.313 122.820 -0.019 0.000 2.498 229 A HA 0.509 4.829 4.320 0.000 0.000 0.239 229 A C 0.270 177.840 177.584 -0.024 0.000 1.068 229 A CA -0.222 51.797 52.037 -0.031 0.000 0.766 229 A CB -0.133 18.849 19.000 -0.031 0.000 1.003 229 A HN 0.940 nan 8.150 nan 0.000 0.497 230 D N -0.126 120.247 120.400 -0.046 0.000 2.677 230 D HA 0.438 5.078 4.640 0.000 0.000 0.298 230 D C -0.869 175.384 176.300 -0.079 0.000 1.250 230 D CA -0.538 53.441 54.000 -0.035 0.000 0.888 230 D CB 0.862 41.659 40.800 -0.005 0.000 1.397 230 D HN 0.421 nan 8.370 nan 0.000 0.461 231 Q N -0.129 119.643 119.800 -0.047 0.000 2.695 231 Q HA 0.357 4.697 4.340 0.000 0.000 0.246 231 Q C -2.174 173.818 176.000 -0.013 0.000 0.961 231 Q CA -1.581 54.182 55.803 -0.067 0.000 0.708 231 Q CB 1.716 30.432 28.738 -0.037 0.000 1.282 231 Q HN 0.187 nan 8.270 nan 0.000 0.482 232 P HA 0.082 nan 4.420 nan 0.000 0.225 232 P C 0.116 177.561 177.300 0.241 0.000 1.156 232 P CA 0.560 63.770 63.100 0.184 0.000 0.787 232 P CB 0.473 32.339 31.700 0.276 0.000 0.802 233 G N -2.323 106.629 108.800 0.253 0.000 2.663 233 G HA2 0.450 4.410 3.960 0.000 0.000 0.299 233 G HA3 0.450 4.410 3.960 0.000 0.000 0.299 233 G C -1.802 173.027 174.900 -0.119 0.000 1.372 233 G CA -0.444 44.718 45.100 0.104 0.000 0.781 233 G HN -0.092 nan 8.290 nan 0.000 0.491 234 H N -0.976 118.183 119.070 0.148 0.000 2.797 234 H HA 0.553 5.109 4.556 0.000 0.000 0.372 234 H C -0.910 174.460 175.328 0.072 0.000 1.168 234 H CA -0.449 55.700 56.048 0.168 0.000 1.163 234 H CB 2.334 32.267 29.762 0.284 0.000 1.778 234 H HN 0.212 nan 8.280 nan 0.000 0.551 235 L N 1.798 122.976 121.223 -0.076 0.000 2.319 235 L HA 0.277 4.617 4.340 0.000 0.000 0.281 235 L C -0.997 175.562 176.870 -0.518 0.000 1.005 235 L CA -0.572 54.162 54.840 -0.177 0.000 0.828 235 L CB 1.093 43.009 42.059 -0.238 0.000 1.227 235 L HN 0.327 nan 8.230 nan 0.000 0.415 236 W N 3.840 125.039 121.300 -0.168 0.000 2.570 236 W HA 0.604 5.264 4.660 0.000 0.000 0.337 236 W C -0.568 175.811 176.519 -0.233 0.000 1.067 236 W CA -0.522 56.722 57.345 -0.168 0.000 1.229 236 W CB 1.695 31.121 29.460 -0.057 0.000 1.355 236 W HN 0.175 nan 8.180 nan 0.000 0.555 237 L N 3.337 124.535 121.223 -0.042 0.000 2.313 237 L HA 0.562 4.902 4.340 0.000 0.000 0.283 237 L C -0.578 176.196 176.870 -0.161 0.000 1.013 237 L CA -0.941 53.751 54.840 -0.246 0.000 0.816 237 L CB 1.042 42.815 42.059 -0.477 0.000 1.236 237 L HN 0.393 nan 8.230 nan 0.000 0.419 238 R N 3.009 123.412 120.500 -0.161 0.000 2.246 238 R HA 0.684 5.024 4.340 0.000 0.000 0.332 238 R C -0.772 175.489 176.300 -0.066 0.000 0.974 238 R CA -0.044 56.020 56.100 -0.059 0.000 0.837 238 R CB 1.043 31.364 30.300 0.037 0.000 1.145 238 R HN 0.899 nan 8.270 nan 0.000 0.467 239 S N 2.591 118.230 115.700 -0.101 0.000 2.732 239 S HA 0.700 5.170 4.470 0.000 0.000 0.293 239 S C -0.979 173.649 174.600 0.046 0.000 1.159 239 S CA -1.047 57.122 58.200 -0.052 0.000 0.847 239 S CB 2.323 65.301 63.200 -0.369 0.000 1.169 239 S HN 0.600 nan 8.310 nan 0.000 0.501 240 R N 0.260 120.845 120.500 0.141 0.000 2.560 240 R HA 0.630 4.970 4.340 0.000 0.000 0.267 240 R C -1.595 174.805 176.300 0.167 0.000 1.150 240 R CA -0.628 55.530 56.100 0.097 0.000 0.997 240 R CB 0.972 31.309 30.300 0.062 0.000 1.250 240 R HN 0.994 nan 8.270 nan 0.000 0.433 241 I N 1.096 121.740 120.570 0.124 0.000 2.969 241 I HA 0.572 4.742 4.170 0.000 0.000 0.307 241 I C -1.468 174.671 176.117 0.036 0.000 1.149 241 I CA -1.364 60.053 61.300 0.194 0.000 1.008 241 I CB 2.385 40.620 38.000 0.392 0.000 1.232 241 I HN 0.415 nan 8.210 nan 0.000 0.435 242 L N 4.204 125.476 121.223 0.082 0.000 2.329 242 L HA 0.615 4.955 4.340 0.000 0.000 0.279 242 L C -0.886 176.043 176.870 0.098 0.000 1.014 242 L CA -0.727 54.072 54.840 -0.067 0.000 0.814 242 L CB 1.930 44.014 42.059 0.042 0.000 1.257 242 L HN 0.492 nan 8.230 nan 0.000 0.424 243 L N 3.579 124.675 121.223 -0.213 0.000 2.346 243 L HA 0.629 4.969 4.340 0.000 0.000 0.276 243 L C -0.470 176.216 176.870 -0.306 0.000 1.006 243 L CA -0.538 54.175 54.840 -0.211 0.000 0.817 243 L CB 2.149 43.825 42.059 -0.640 0.000 1.272 243 L HN 0.547 nan 8.230 nan 0.000 0.421 244 K N 1.782 122.142 120.400 -0.066 0.000 2.527 244 K HA 0.714 5.034 4.320 0.000 0.000 0.260 244 K C -0.745 175.912 176.600 0.095 0.000 0.937 244 K CA -0.245 56.023 56.287 -0.031 0.000 0.826 244 K CB 2.370 34.593 32.500 -0.463 0.000 1.359 244 K HN 0.738 nan 8.250 nan 0.000 0.434 245 G N 1.540 110.435 108.800 0.157 0.000 3.307 245 G HA2 -0.186 3.774 3.960 0.000 0.000 0.686 245 G HA3 -0.186 3.774 3.960 0.000 0.000 0.686 245 G C -0.635 174.328 174.900 0.104 0.000 0.983 245 G CA -0.116 45.040 45.100 0.093 0.000 0.804 245 G HN 0.532 nan 8.290 nan 0.000 0.531 246 S N -0.012 115.706 115.700 0.030 0.000 2.580 246 S HA 0.769 5.239 4.470 0.000 0.000 0.274 246 S C 0.328 174.901 174.600 -0.046 0.000 1.329 246 S CA 0.374 58.538 58.200 -0.060 0.000 1.036 246 S CB 1.506 64.676 63.200 -0.049 0.000 0.919 246 S HN 2.147 nan 8.310 nan 0.000 0.515 247 V N 3.267 123.132 119.914 -0.082 0.000 3.098 247 V HA 0.510 4.630 4.120 0.000 0.000 0.294 247 V C -0.484 175.571 176.094 -0.065 0.000 1.351 247 V CA -0.664 61.611 62.300 -0.041 0.000 0.999 247 V CB 2.047 33.876 31.823 0.010 0.000 1.104 247 V HN 0.954 nan 8.190 nan 0.000 0.438 248 S N 5.902 121.574 115.700 -0.046 0.000 2.488 248 S HA 0.383 4.853 4.470 0.000 0.000 0.278 248 S C -1.525 173.039 174.600 -0.059 0.000 1.259 248 S CA -0.407 57.758 58.200 -0.058 0.000 1.061 248 S CB 1.275 64.450 63.200 -0.043 0.000 0.910 248 S HN 0.707 nan 8.310 nan 0.000 0.491 249 P HA -0.176 nan 4.420 nan 0.000 0.216 249 P C 1.607 178.838 177.300 -0.115 0.000 1.154 249 P CA 1.718 64.747 63.100 -0.118 0.000 0.865 249 P CB -0.072 31.542 31.700 -0.143 0.000 0.789 250 S N -1.664 113.984 115.700 -0.087 0.000 2.423 250 S HA -0.128 4.342 4.470 0.000 0.000 0.231 250 S C 1.834 176.409 174.600 -0.042 0.000 1.014 250 S CA 1.723 59.880 58.200 -0.071 0.000 0.965 250 S CB -1.906 61.260 63.200 -0.056 0.000 0.785 250 S HN 0.319 nan 8.310 nan 0.000 0.495 251 T N -1.089 113.449 114.554 -0.027 0.000 3.081 251 T HA 0.161 4.511 4.350 0.000 0.000 0.250 251 T C 0.548 175.265 174.700 0.028 0.000 1.100 251 T CA -0.243 61.856 62.100 -0.001 0.000 1.038 251 T CB -0.571 68.296 68.868 -0.001 0.000 0.962 251 T HN 0.251 nan 8.240 nan 0.000 0.516 252 N N 1.785 120.504 118.700 0.032 0.000 2.405 252 N HA 0.334 5.074 4.740 0.000 0.000 0.260 252 N C -0.671 174.965 175.510 0.210 0.000 1.152 252 N CA -0.167 52.957 53.050 0.124 0.000 0.948 252 N CB 0.048 38.617 38.487 0.136 0.000 1.111 252 N HN 0.482 nan 8.380 nan 0.000 0.485 253 L N 0.000 121.362 121.223 0.232 0.000 2.949 253 L HA 0.000 4.340 4.340 0.000 0.000 0.249 253 L CA 0.000 54.981 54.840 0.235 0.000 0.813 253 L CB 0.000 42.120 42.059 0.102 0.000 0.961 253 L HN 0.000 nan 8.230 nan 0.000 0.502