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 3bm4_1_B DATA FIRST_RESID 13 DATA SEQUENCE GKQYIISEEL ISEGKWVKLE KTTYMDPTGK TRTWESVKRT TRKEQTADGV DATA SEQUENCE AVIPVLQRTL HYECIVLVKQ FRPPMGGYCI EFPAGLIDDG ETPEAAALRE DATA SEQUENCE LEEETGYKGD IAECSPAVCM DPGLSNCTIH IVTVTINGDD AENARPKPKP DATA SEQUENCE GDGEFVEVIS LPKNDLLQRL DALVAEEHLT VDARVYSYAL ALKHANA 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 13 G HA2 0.000 nan 3.960 nan 0.000 0.244 13 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 13 G C 0.000 174.937 174.900 0.061 0.000 0.946 13 G CA 0.000 45.130 45.100 0.049 0.000 0.502 14 K N 0.436 120.891 120.400 0.093 0.000 2.448 14 K HA 0.346 4.667 4.320 0.000 0.000 0.278 14 K C 0.487 177.181 176.600 0.157 0.000 1.009 14 K CA 0.332 56.689 56.287 0.116 0.000 0.995 14 K CB 0.388 32.968 32.500 0.133 0.000 0.917 14 K HN 0.500 nan 8.250 nan 0.000 0.481 15 Q N 2.455 122.313 119.800 0.098 0.000 2.214 15 Q HA 0.412 4.752 4.340 0.000 0.000 0.251 15 Q C -1.101 174.965 176.000 0.109 0.000 0.936 15 Q CA -0.855 54.958 55.803 0.017 0.000 0.894 15 Q CB 1.376 30.121 28.738 0.011 0.000 1.252 15 Q HN 0.671 nan 8.270 nan 0.000 0.448 16 Y N -2.207 118.138 120.300 0.074 0.000 2.713 16 Y HA 0.479 5.029 4.550 0.000 0.000 0.335 16 Y C -1.321 174.633 175.900 0.091 0.000 1.222 16 Y CA -1.529 56.601 58.100 0.049 0.000 1.061 16 Y CB 0.585 39.064 38.460 0.031 0.000 1.314 16 Y HN 0.328 nan 8.280 nan 0.000 0.453 17 I N 3.166 123.893 120.570 0.261 0.000 2.416 17 I HA 0.176 4.346 4.170 0.000 0.000 0.288 17 I C 0.802 177.071 176.117 0.255 0.000 1.051 17 I CA -0.010 61.406 61.300 0.194 0.000 1.375 17 I CB 0.868 38.941 38.000 0.121 0.000 1.407 17 I HN 0.868 nan 8.210 nan 0.000 0.516 18 I N 3.757 124.436 120.570 0.181 0.000 2.556 18 I HA -0.053 4.117 4.170 0.000 0.000 0.251 18 I C 0.748 176.935 176.117 0.117 0.000 1.105 18 I CA 0.730 62.129 61.300 0.166 0.000 1.436 18 I CB 0.312 38.371 38.000 0.098 0.000 1.139 18 I HN 0.763 nan 8.210 nan 0.000 0.438 19 S N -0.289 115.472 115.700 0.102 0.000 2.587 19 S HA 0.446 4.916 4.470 0.000 0.000 0.269 19 S C -1.158 173.491 174.600 0.082 0.000 1.154 19 S CA -0.969 57.279 58.200 0.080 0.000 0.824 19 S CB 2.115 65.353 63.200 0.064 0.000 1.118 19 S HN 0.114 nan 8.310 nan 0.000 0.462 20 E N 0.463 120.703 120.200 0.066 0.000 2.244 20 E HA 0.360 4.710 4.350 0.000 0.000 0.260 20 E C -1.436 175.196 176.600 0.053 0.000 0.884 20 E CA -0.418 56.021 56.400 0.065 0.000 0.777 20 E CB 2.130 31.864 29.700 0.057 0.000 1.197 20 E HN 0.643 nan 8.360 nan 0.000 0.416 21 E N 3.806 124.039 120.200 0.054 0.000 2.133 21 E HA 0.195 4.546 4.350 0.000 0.000 0.274 21 E C -0.930 175.693 176.600 0.039 0.000 0.930 21 E CA -0.933 55.492 56.400 0.042 0.000 0.770 21 E CB 1.156 30.880 29.700 0.040 0.000 1.104 21 E HN 0.318 nan 8.360 nan 0.000 0.403 22 L N 5.549 126.791 121.223 0.031 0.000 2.455 22 L HA 0.112 4.452 4.340 0.000 0.000 0.272 22 L C 0.326 177.211 176.870 0.025 0.000 1.174 22 L CA 0.817 55.674 54.840 0.028 0.000 0.869 22 L CB 0.476 42.548 42.059 0.021 0.000 1.130 22 L HN 0.759 nan 8.230 nan 0.000 0.474 23 I N 1.713 122.298 120.570 0.026 0.000 3.300 23 I HA 0.174 4.344 4.170 0.000 0.000 0.279 23 I C 0.280 176.408 176.117 0.018 0.000 1.172 23 I CA 0.368 61.681 61.300 0.021 0.000 1.431 23 I CB 0.426 38.440 38.000 0.023 0.000 1.240 23 I HN 0.671 nan 8.210 nan 0.000 0.453 24 S N 0.709 116.421 115.700 0.020 0.000 2.590 24 S HA 0.234 4.704 4.470 0.000 0.000 0.286 24 S C -1.329 173.283 174.600 0.020 0.000 1.147 24 S CA -0.632 57.579 58.200 0.018 0.000 0.963 24 S CB 1.130 64.341 63.200 0.019 0.000 1.124 24 S HN 0.241 nan 8.310 nan 0.000 0.458 25 E N 3.523 123.732 120.200 0.014 0.000 2.187 25 E HA 0.685 5.035 4.350 0.000 0.000 0.268 25 E C 0.317 176.919 176.600 0.004 0.000 0.896 25 E CA -0.688 55.718 56.400 0.010 0.000 0.766 25 E CB 1.397 31.096 29.700 -0.000 0.000 1.142 25 E HN 0.701 nan 8.360 nan 0.000 0.408 26 G N 2.685 111.491 108.800 0.011 0.000 2.828 26 G HA2 0.108 4.068 3.960 0.000 0.000 0.244 26 G HA3 0.108 4.068 3.960 0.000 0.000 0.244 26 G C 0.306 175.172 174.900 -0.057 0.000 1.365 26 G CA -0.415 44.688 45.100 0.006 0.000 1.041 26 G HN 0.598 nan 8.290 nan 0.000 0.560 27 K N -1.545 118.792 120.400 -0.105 0.000 2.167 27 K HA 0.030 4.350 4.320 0.000 0.000 0.203 27 K C 1.495 177.730 176.600 -0.609 0.000 1.052 27 K CA 1.047 57.103 56.287 -0.385 0.000 0.956 27 K CB -0.014 32.218 32.500 -0.446 0.000 0.735 27 K HN 0.623 nan 8.250 nan 0.000 0.451 28 W N -0.512 120.795 121.300 0.012 0.000 3.097 28 W HA 0.231 4.891 4.660 0.000 0.000 0.245 28 W C -0.187 176.339 176.519 0.012 0.000 1.120 28 W CA -0.532 56.821 57.345 0.012 0.000 1.468 28 W CB 0.823 30.291 29.460 0.013 0.000 0.851 28 W HN -0.332 nan 8.180 nan 0.000 0.692 29 V N 1.775 121.817 119.914 0.213 0.000 2.962 29 V HA 0.494 4.614 4.120 0.000 0.000 0.313 29 V C -0.294 175.848 176.094 0.080 0.000 1.099 29 V CA -1.324 61.055 62.300 0.132 0.000 0.971 29 V CB 2.024 33.921 31.823 0.123 0.000 1.028 29 V HN -0.039 nan 8.190 nan 0.000 0.430 30 K N 2.409 122.846 120.400 0.061 0.000 2.482 30 K HA 0.883 5.203 4.320 0.000 0.000 0.257 30 K C -1.822 174.805 176.600 0.046 0.000 0.969 30 K CA -0.914 55.399 56.287 0.045 0.000 0.842 30 K CB 2.785 35.305 32.500 0.033 0.000 1.359 30 K HN 0.440 nan 8.250 nan 0.000 0.441 31 L N 0.928 122.175 121.223 0.040 0.000 2.346 31 L HA 0.485 4.825 4.340 0.000 0.000 0.276 31 L C -1.320 175.575 176.870 0.042 0.000 1.006 31 L CA 0.128 54.993 54.840 0.042 0.000 0.817 31 L CB 1.657 43.736 42.059 0.033 0.000 1.272 31 L HN 0.848 nan 8.230 nan 0.000 0.421 32 E N 2.925 123.157 120.200 0.054 0.000 2.369 32 E HA 0.401 4.751 4.350 0.000 0.000 0.270 32 E C -1.566 175.079 176.600 0.074 0.000 0.909 32 E CA -1.107 55.327 56.400 0.058 0.000 0.775 32 E CB 2.405 32.141 29.700 0.060 0.000 1.270 32 E HN 0.413 nan 8.360 nan 0.000 0.445 33 K N 1.285 121.729 120.400 0.072 0.000 2.281 33 K HA 0.279 4.599 4.320 0.000 0.000 0.272 33 K C -1.160 175.509 176.600 0.115 0.000 1.048 33 K CA -0.174 56.166 56.287 0.089 0.000 0.898 33 K CB 1.005 33.542 32.500 0.063 0.000 1.128 33 K HN 0.366 nan 8.250 nan 0.000 0.460 34 T N 2.941 117.597 114.554 0.171 0.000 2.837 34 T HA 0.263 4.613 4.350 0.000 0.000 0.285 34 T C -0.554 174.294 174.700 0.247 0.000 0.984 34 T CA -0.426 61.788 62.100 0.190 0.000 1.049 34 T CB 1.465 70.451 68.868 0.197 0.000 0.947 34 T HN 0.509 nan 8.240 nan 0.000 0.472 35 T N 3.812 118.484 114.554 0.197 0.000 2.807 35 T HA 0.625 4.975 4.350 0.000 0.000 0.279 35 T C -1.003 173.813 174.700 0.193 0.000 0.993 35 T CA -0.660 61.535 62.100 0.158 0.000 0.970 35 T CB 0.398 69.306 68.868 0.067 0.000 0.950 35 T HN 0.638 nan 8.240 nan 0.000 0.441 36 Y N 0.812 121.098 120.300 -0.024 0.000 2.638 36 Y HA 0.858 5.408 4.550 0.000 0.000 0.339 36 Y C -0.865 174.921 175.900 -0.189 0.000 1.084 36 Y CA -1.939 56.093 58.100 -0.112 0.000 1.068 36 Y CB 1.417 39.808 38.460 -0.115 0.000 1.294 36 Y HN 0.449 nan 8.280 nan 0.000 0.480 37 M N 3.835 123.230 119.600 -0.342 0.000 2.129 37 M HA 0.280 4.760 4.480 0.000 0.000 0.348 37 M C -1.049 175.092 176.300 -0.265 0.000 1.116 37 M CA -0.663 54.365 55.300 -0.454 0.000 1.022 37 M CB 0.331 32.440 32.600 -0.820 0.000 1.599 37 M HN 0.835 nan 8.290 nan 0.000 0.449 38 D N 5.366 125.636 120.400 -0.218 0.000 2.411 38 D HA 0.361 5.001 4.640 0.000 0.000 0.251 38 D C -2.158 174.114 176.300 -0.046 0.000 1.201 38 D CA -1.703 52.262 54.000 -0.059 0.000 0.996 38 D CB -0.139 40.628 40.800 -0.056 0.000 1.101 38 D HN 0.359 nan 8.370 nan 0.000 0.504 39 P HA -0.125 nan 4.420 nan 0.000 0.218 39 P C 1.164 178.465 177.300 0.000 0.000 1.148 39 P CA 2.251 65.355 63.100 0.005 0.000 0.822 39 P CB -0.129 31.580 31.700 0.015 0.000 0.784 40 T N -5.771 108.777 114.554 -0.010 0.000 3.067 40 T HA 0.240 4.590 4.350 0.000 0.000 0.261 40 T C 1.520 176.211 174.700 -0.015 0.000 1.110 40 T CA 0.785 62.880 62.100 -0.009 0.000 1.113 40 T CB -0.658 68.203 68.868 -0.011 0.000 0.917 40 T HN 0.225 nan 8.240 nan 0.000 0.499 41 G N 0.987 109.768 108.800 -0.033 0.000 2.154 41 G HA2 -0.182 3.778 3.960 0.000 0.000 0.186 41 G HA3 -0.182 3.778 3.960 0.000 0.000 0.186 41 G C -0.160 174.705 174.900 -0.057 0.000 1.000 41 G CA 0.000 45.081 45.100 -0.033 0.000 0.664 41 G HN 0.827 nan 8.290 nan 0.000 0.513 42 K N 1.319 121.670 120.400 -0.082 0.000 2.130 42 K HA 0.621 4.941 4.320 0.000 0.000 0.268 42 K C 0.648 177.144 176.600 -0.174 0.000 0.983 42 K CA 0.165 56.393 56.287 -0.099 0.000 0.893 42 K CB 0.799 33.251 32.500 -0.080 0.000 1.066 42 K HN 0.254 nan 8.250 nan 0.000 0.450 43 T N 1.441 115.894 114.554 -0.169 0.000 2.845 43 T HA 0.472 4.822 4.350 0.000 0.000 0.288 43 T C -0.142 174.391 174.700 -0.280 0.000 0.980 43 T CA -0.731 61.225 62.100 -0.240 0.000 1.071 43 T CB 1.000 69.781 68.868 -0.145 0.000 0.941 43 T HN 0.645 nan 8.240 nan 0.000 0.487 44 R N 0.949 121.150 120.500 -0.498 0.000 2.867 44 R HA 0.734 5.074 4.340 0.000 0.000 0.268 44 R C -0.115 176.027 176.300 -0.263 0.000 1.014 44 R CA -1.019 54.841 56.100 -0.400 0.000 0.946 44 R CB 2.151 32.165 30.300 -0.476 0.000 1.208 44 R HN 0.913 nan 8.270 nan 0.000 0.477 45 T N -2.693 111.892 114.554 0.051 0.000 2.949 45 T HA 0.609 4.959 4.350 0.000 0.000 0.287 45 T C -0.893 174.099 174.700 0.486 0.000 1.034 45 T CA -0.732 61.508 62.100 0.233 0.000 1.018 45 T CB 2.090 71.027 68.868 0.116 0.000 1.135 45 T HN 0.570 nan 8.240 nan 0.000 0.532 46 W N 0.400 121.806 121.300 0.177 0.000 3.419 46 W HA 0.320 4.980 4.660 -0.000 0.000 0.298 46 W C -1.698 174.858 176.519 0.062 0.000 1.260 46 W CA -0.605 56.811 57.345 0.119 0.000 1.199 46 W CB 1.801 31.316 29.460 0.091 0.000 1.349 46 W HN 0.918 nan 8.180 nan 0.000 0.557 47 E N 2.802 122.990 120.200 -0.019 0.000 2.146 47 E HA 0.433 4.783 4.350 0.000 0.000 0.282 47 E C -0.482 176.231 176.600 0.188 0.000 0.989 47 E CA -0.246 56.183 56.400 0.048 0.000 0.799 47 E CB 1.834 31.492 29.700 -0.069 0.000 1.088 47 E HN 0.117 nan 8.360 nan 0.000 0.397 48 S N 1.620 117.435 115.700 0.192 0.000 2.536 48 S HA 0.498 4.968 4.470 0.000 0.000 0.298 48 S C -0.390 174.272 174.600 0.104 0.000 1.083 48 S CA -0.787 57.521 58.200 0.181 0.000 0.995 48 S CB 1.916 65.215 63.200 0.164 0.000 1.058 48 S HN 0.227 nan 8.310 nan 0.000 0.488 49 V N 2.440 122.408 119.914 0.089 0.000 2.581 49 V HA 0.595 4.715 4.120 0.000 0.000 0.303 49 V C -0.399 175.729 176.094 0.057 0.000 1.041 49 V CA -0.621 61.719 62.300 0.066 0.000 0.907 49 V CB 1.813 33.671 31.823 0.059 0.000 0.994 49 V HN 0.792 nan 8.190 nan 0.000 0.442 50 K N 2.909 123.341 120.400 0.054 0.000 2.508 50 K HA 0.591 4.911 4.320 0.000 0.000 0.260 50 K C -1.024 175.612 176.600 0.060 0.000 0.949 50 K CA -0.992 55.325 56.287 0.050 0.000 0.834 50 K CB 2.962 35.488 32.500 0.042 0.000 1.365 50 K HN 0.501 nan 8.250 nan 0.000 0.437 51 R N 0.685 121.224 120.500 0.065 0.000 2.390 51 R HA 0.085 4.425 4.340 0.000 0.000 0.291 51 R C 1.091 177.437 176.300 0.078 0.000 1.070 51 R CA 0.001 56.156 56.100 0.093 0.000 1.014 51 R CB 0.765 31.125 30.300 0.100 0.000 1.007 51 R HN 0.784 nan 8.270 nan 0.000 0.466 52 T N -2.720 111.883 114.554 0.082 0.000 3.085 52 T HA -0.096 4.254 4.350 0.000 0.000 0.263 52 T C 1.538 176.252 174.700 0.022 0.000 1.127 52 T CA 1.130 63.247 62.100 0.028 0.000 1.103 52 T CB -0.065 68.788 68.868 -0.024 0.000 0.921 52 T HN 0.688 nan 8.240 nan 0.000 0.510 53 T N -1.169 113.432 114.554 0.078 0.000 3.081 53 T HA 0.228 4.578 4.350 0.000 0.000 0.255 53 T C 0.928 175.669 174.700 0.067 0.000 1.113 53 T CA -0.477 61.673 62.100 0.084 0.000 1.082 53 T CB -0.244 68.737 68.868 0.187 0.000 0.939 53 T HN 0.270 nan 8.240 nan 0.000 0.506 54 R N 2.269 122.805 120.500 0.060 0.000 2.538 54 R HA 0.284 4.624 4.340 0.000 0.000 0.282 54 R C -0.836 175.485 176.300 0.034 0.000 1.009 54 R CA 0.239 56.367 56.100 0.047 0.000 1.063 54 R CB 0.030 30.354 30.300 0.041 0.000 0.945 54 R HN 0.093 nan 8.270 nan 0.000 0.414 55 K N 2.939 123.360 120.400 0.034 0.000 2.164 55 K HA 0.337 4.657 4.320 0.000 0.000 0.258 55 K C -0.301 176.315 176.600 0.025 0.000 0.951 55 K CA -0.042 56.261 56.287 0.027 0.000 0.844 55 K CB 1.547 34.063 32.500 0.028 0.000 1.099 55 K HN 0.709 nan 8.250 nan 0.000 0.435 56 E N 1.273 121.484 120.200 0.020 0.000 2.437 56 E HA 0.326 4.676 4.350 0.000 0.000 0.263 56 E C 0.886 177.499 176.600 0.021 0.000 1.030 56 E CA 0.551 56.962 56.400 0.018 0.000 0.934 56 E CB -0.707 29.001 29.700 0.014 0.000 0.943 56 E HN 0.718 nan 8.360 nan 0.000 0.444 57 Q N -1.421 118.392 119.800 0.022 0.000 2.374 57 Q HA -0.155 4.185 4.340 0.000 0.000 0.218 57 Q C 0.817 176.841 176.000 0.041 0.000 0.691 57 Q CA 2.925 58.744 55.803 0.027 0.000 1.340 57 Q CB -2.674 26.077 28.738 0.022 0.000 1.498 57 Q HN 2.247 nan 8.270 nan 0.000 0.739 58 T N -2.447 112.134 114.554 0.045 0.000 2.923 58 T HA 0.857 5.207 4.350 0.000 0.000 0.311 58 T C 0.189 174.927 174.700 0.064 0.000 1.183 58 T CA 0.791 62.933 62.100 0.070 0.000 1.020 58 T CB 1.421 70.327 68.868 0.063 0.000 1.165 58 T HN 1.941 nan 8.240 nan 0.000 0.482 59 A N 2.567 125.440 122.820 0.088 0.000 2.409 59 A HA 0.317 4.637 4.320 0.000 0.000 0.246 59 A C 1.254 178.867 177.584 0.047 0.000 1.099 59 A CA 0.072 52.125 52.037 0.027 0.000 0.789 59 A CB -0.097 18.869 19.000 -0.056 0.000 1.053 59 A HN 0.989 nan 8.150 nan 0.000 0.503 60 D N -0.026 120.390 120.400 0.027 0.000 2.123 60 D HA 0.129 4.769 4.640 0.000 0.000 0.200 60 D C 1.002 177.333 176.300 0.052 0.000 0.976 60 D CA 1.914 55.939 54.000 0.042 0.000 0.831 60 D CB 0.182 41.002 40.800 0.034 0.000 0.974 60 D HN 0.698 nan 8.370 nan 0.000 0.469 61 G N -0.493 108.337 108.800 0.050 0.000 2.650 61 G HA2 0.474 4.434 3.960 0.000 0.000 0.310 61 G HA3 0.474 4.434 3.960 0.000 0.000 0.310 61 G C -1.443 173.503 174.900 0.077 0.000 1.270 61 G CA -0.069 45.067 45.100 0.060 0.000 0.810 61 G HN 0.110 nan 8.290 nan 0.000 0.493 62 V N -3.259 116.693 119.914 0.063 0.000 3.078 62 V HA 0.972 5.092 4.120 0.000 0.000 0.311 62 V C -0.257 175.859 176.094 0.037 0.000 1.138 62 V CA -0.603 61.736 62.300 0.065 0.000 1.007 62 V CB 1.324 33.183 31.823 0.059 0.000 1.045 62 V HN 2.097 nan 8.190 nan 0.000 0.432 63 A N 2.266 125.097 122.820 0.019 0.000 2.371 63 A HA 0.899 5.219 4.320 0.000 0.000 0.311 63 A C -0.835 176.702 177.584 -0.078 0.000 1.068 63 A CA -0.716 51.327 52.037 0.010 0.000 0.744 63 A CB 1.871 20.897 19.000 0.044 0.000 1.239 63 A HN 1.415 nan 8.150 nan 0.000 0.435 64 V N 3.225 123.086 119.914 -0.089 0.000 2.435 64 V HA 0.372 4.492 4.120 0.000 0.000 0.290 64 V C -0.204 175.669 176.094 -0.369 0.000 1.030 64 V CA -0.212 61.986 62.300 -0.171 0.000 0.881 64 V CB 1.442 33.221 31.823 -0.073 0.000 0.983 64 V HN 0.735 nan 8.190 nan 0.000 0.445 65 I N 7.325 127.587 120.570 -0.514 0.000 2.310 65 I HA 0.313 4.483 4.170 0.000 0.000 0.287 65 I C -2.443 173.479 176.117 -0.325 0.000 1.073 65 I CA -1.687 59.179 61.300 -0.723 0.000 1.216 65 I CB 1.624 39.095 38.000 -0.881 0.000 1.415 65 I HN 0.443 nan 8.210 nan 0.000 0.480 66 P HA 0.209 nan 4.420 nan 0.000 0.297 66 P C -0.519 176.714 177.300 -0.111 0.000 1.342 66 P CA -0.367 62.659 63.100 -0.122 0.000 0.801 66 P CB 1.308 32.961 31.700 -0.078 0.000 0.920 67 V N 5.522 125.373 119.914 -0.105 0.000 2.304 67 V HA 0.154 4.274 4.120 0.000 0.000 0.269 67 V C 0.381 176.413 176.094 -0.104 0.000 1.036 67 V CA -0.714 61.544 62.300 -0.071 0.000 0.840 67 V CB 0.910 32.714 31.823 -0.032 0.000 1.036 67 V HN 0.405 nan 8.190 nan 0.000 0.466 68 L N 6.355 127.496 121.223 -0.137 0.000 2.315 68 L HA 0.391 4.731 4.340 0.000 0.000 0.283 68 L C 0.115 176.928 176.870 -0.094 0.000 1.089 68 L CA 0.652 55.379 54.840 -0.188 0.000 0.833 68 L CB 0.598 42.495 42.059 -0.270 0.000 1.170 68 L HN 0.685 nan 8.230 nan 0.000 0.442 69 Q N 5.727 125.477 119.800 -0.082 0.000 2.309 69 Q HA 0.709 5.049 4.340 0.000 0.000 0.264 69 Q C -0.932 175.036 176.000 -0.053 0.000 1.008 69 Q CA -0.726 55.054 55.803 -0.040 0.000 0.853 69 Q CB 2.337 31.061 28.738 -0.024 0.000 1.314 69 Q HN 0.563 nan 8.270 nan 0.000 0.448 70 R N 0.439 120.918 120.500 -0.035 0.000 2.584 70 R HA 0.273 4.613 4.340 0.000 0.000 0.276 70 R C -0.925 175.394 176.300 0.032 0.000 1.046 70 R CA -0.604 55.453 56.100 -0.071 0.000 0.906 70 R CB 2.235 32.360 30.300 -0.293 0.000 1.215 70 R HN 0.613 nan 8.270 nan 0.000 0.449 71 T N 2.827 117.405 114.554 0.039 0.000 2.905 71 T HA 0.051 4.401 4.350 0.000 0.000 0.299 71 T C 1.120 175.913 174.700 0.155 0.000 1.024 71 T CA 0.586 62.727 62.100 0.070 0.000 1.151 71 T CB 0.016 68.912 68.868 0.045 0.000 0.987 71 T HN 0.648 nan 8.240 nan 0.000 0.535 72 L N 2.875 124.139 121.223 0.069 0.000 4.232 72 L HA -0.200 4.140 4.340 0.000 0.000 0.415 72 L C 0.473 177.293 176.870 -0.083 0.000 1.168 72 L CA 0.644 55.479 54.840 -0.007 0.000 0.966 72 L CB -2.254 39.792 42.059 -0.021 0.000 2.052 72 L HN 0.813 nan 8.230 nan 0.000 0.887 73 H N -2.208 116.811 119.070 -0.085 0.000 2.834 73 H HA 0.432 4.988 4.556 0.000 0.000 0.369 73 H C -0.505 174.783 175.328 -0.068 0.000 1.174 73 H CA -0.692 55.309 56.048 -0.077 0.000 1.165 73 H CB 1.453 31.213 29.762 -0.003 0.000 1.820 73 H HN -0.106 nan 8.280 nan 0.000 0.558 74 Y N 0.839 121.212 120.300 0.121 0.000 2.314 74 Y HA 0.019 4.569 4.550 -0.000 0.000 0.334 74 Y C 1.059 177.002 175.900 0.071 0.000 1.266 74 Y CA -0.067 58.074 58.100 0.068 0.000 1.391 74 Y CB 0.715 39.203 38.460 0.046 0.000 1.306 74 Y HN 0.443 nan 8.280 nan 0.000 0.558 75 E N 0.775 121.116 120.200 0.236 0.000 2.343 75 E HA 0.271 4.621 4.350 0.000 0.000 0.269 75 E C -1.122 175.538 176.600 0.100 0.000 1.047 75 E CA -0.435 56.039 56.400 0.123 0.000 0.874 75 E CB 0.876 30.630 29.700 0.090 0.000 1.033 75 E HN 0.449 nan 8.360 nan 0.000 0.409 76 C N 2.727 122.056 119.300 0.049 0.000 2.614 76 C HA 0.498 4.958 4.460 0.000 0.000 0.320 76 C C -0.444 174.551 174.990 0.009 0.000 1.200 76 C CA -0.783 58.253 59.018 0.030 0.000 1.700 76 C CB 0.638 28.389 27.740 0.018 0.000 2.275 76 C HN 0.577 nan 8.230 nan 0.000 0.492 77 I N 3.130 123.717 120.570 0.029 0.000 2.339 77 I HA 0.295 4.465 4.170 0.000 0.000 0.290 77 I C -0.046 176.090 176.117 0.032 0.000 0.994 77 I CA -0.264 61.060 61.300 0.040 0.000 1.191 77 I CB 1.228 39.288 38.000 0.100 0.000 1.343 77 I HN 0.303 nan 8.210 nan 0.000 0.458 78 V N 7.798 127.721 119.914 0.014 0.000 2.432 78 V HA 0.375 4.495 4.120 0.000 0.000 0.271 78 V C 0.431 176.581 176.094 0.093 0.000 1.046 78 V CA -0.295 62.030 62.300 0.040 0.000 0.945 78 V CB 1.123 32.948 31.823 0.004 0.000 0.992 78 V HN 0.465 nan 8.190 nan 0.000 0.471 79 L N 5.380 126.649 121.223 0.077 0.000 2.279 79 L HA 0.841 5.181 4.340 0.000 0.000 0.262 79 L C -0.434 176.473 176.870 0.062 0.000 1.019 79 L CA -1.108 53.767 54.840 0.059 0.000 0.823 79 L CB 2.292 44.342 42.059 -0.014 0.000 1.358 79 L HN 0.530 nan 8.230 nan 0.000 0.432 80 V N -1.189 118.755 119.914 0.049 0.000 2.823 80 V HA 0.616 4.736 4.120 0.000 0.000 0.312 80 V C -0.840 175.284 176.094 0.050 0.000 1.072 80 V CA -0.853 61.482 62.300 0.058 0.000 0.937 80 V CB 1.770 33.632 31.823 0.065 0.000 1.013 80 V HN 0.759 nan 8.190 nan 0.000 0.430 81 K N 2.663 123.110 120.400 0.077 0.000 2.323 81 K HA 0.701 5.021 4.320 0.000 0.000 0.259 81 K C -0.949 175.761 176.600 0.183 0.000 0.947 81 K CA -0.456 55.898 56.287 0.112 0.000 0.819 81 K CB 1.717 34.277 32.500 0.099 0.000 1.109 81 K HN 0.979 nan 8.250 nan 0.000 0.429 82 Q N 2.600 122.514 119.800 0.189 0.000 2.416 82 Q HA 0.284 4.624 4.340 0.000 0.000 0.281 82 Q C -1.419 174.599 176.000 0.030 0.000 1.067 82 Q CA -0.972 54.942 55.803 0.184 0.000 0.809 82 Q CB 1.964 30.758 28.738 0.093 0.000 1.418 82 Q HN 0.545 nan 8.270 nan 0.000 0.411 83 F N 2.120 121.880 119.950 -0.317 0.000 2.467 83 F HA 0.297 4.824 4.527 0.000 0.000 0.362 83 F C -0.430 175.184 175.800 -0.309 0.000 1.090 83 F CA -0.112 57.447 58.000 -0.734 0.000 1.202 83 F CB 0.543 39.054 39.000 -0.815 0.000 1.113 83 F HN 0.241 nan 8.300 nan 0.000 0.541 84 R N 7.900 127.846 120.500 -0.923 0.000 2.320 84 R HA 0.243 4.583 4.340 0.000 0.000 0.319 84 R C -2.071 173.782 176.300 -0.744 0.000 0.969 84 R CA -2.086 53.663 56.100 -0.586 0.000 0.857 84 R CB 1.032 31.123 30.300 -0.348 0.000 1.160 84 R HN 0.416 nan 8.270 nan 0.000 0.491 85 P HA -0.149 nan 4.420 nan 0.000 0.217 85 P C -1.269 175.916 177.300 -0.192 0.000 1.158 85 P CA 1.482 64.439 63.100 -0.239 0.000 0.887 85 P CB -0.284 31.400 31.700 -0.026 0.000 0.792 86 P HA -0.096 nan 4.420 nan 0.000 0.218 86 P C 1.453 178.681 177.300 -0.120 0.000 1.148 86 P CA 1.452 64.488 63.100 -0.107 0.000 0.822 86 P CB -0.447 31.199 31.700 -0.089 0.000 0.784 87 M N -2.808 116.679 119.600 -0.189 0.000 2.514 87 M HA 0.213 4.694 4.480 0.000 0.000 0.258 87 M C 1.397 177.602 176.300 -0.159 0.000 1.119 87 M CA 1.137 56.339 55.300 -0.163 0.000 1.111 87 M CB -1.305 31.180 32.600 -0.192 0.000 1.390 87 M HN 0.119 nan 8.290 nan 0.000 0.475 88 G N 1.054 109.697 108.800 -0.261 0.000 2.168 88 G HA2 -0.177 3.783 3.960 0.000 0.000 0.257 88 G HA3 -0.177 3.783 3.960 0.000 0.000 0.257 88 G C 0.420 175.251 174.900 -0.115 0.000 0.997 88 G CA 0.384 45.398 45.100 -0.144 0.000 0.708 88 G HN 0.767 nan 8.290 nan 0.000 0.520 89 G N -2.118 106.438 108.800 -0.407 0.000 2.619 89 G HA2 0.604 4.564 3.960 0.000 0.000 0.305 89 G HA3 0.604 4.564 3.960 0.000 0.000 0.305 89 G C -1.042 173.620 174.900 -0.396 0.000 1.330 89 G CA -0.837 44.169 45.100 -0.155 0.000 0.789 89 G HN 0.376 nan 8.290 nan 0.000 0.487 90 Y N -0.803 119.442 120.300 -0.092 0.000 2.301 90 Y HA 0.561 5.111 4.550 0.000 0.000 0.325 90 Y C 0.802 176.616 175.900 -0.143 0.000 1.203 90 Y CA -0.312 57.743 58.100 -0.075 0.000 1.255 90 Y CB 1.383 39.855 38.460 0.019 0.000 1.232 90 Y HN 0.477 nan 8.280 nan 0.000 0.501 91 C N 3.984 123.294 119.300 0.018 0.000 2.712 91 C HA 0.557 5.017 4.460 0.000 0.000 0.308 91 C C -0.662 174.328 174.990 -0.001 0.000 1.201 91 C CA -1.053 57.945 59.018 -0.033 0.000 1.554 91 C CB 1.200 28.891 27.740 -0.082 0.000 2.117 91 C HN 0.507 nan 8.230 nan 0.000 0.480 92 I N 2.972 123.525 120.570 -0.030 0.000 2.321 92 I HA 0.482 4.652 4.170 0.000 0.000 0.291 92 I C 0.172 176.236 176.117 -0.088 0.000 0.998 92 I CA 0.212 61.489 61.300 -0.039 0.000 1.227 92 I CB 0.699 38.670 38.000 -0.047 0.000 1.368 92 I HN 0.811 nan 8.210 nan 0.000 0.466 93 E N 4.589 124.739 120.200 -0.083 0.000 2.456 93 E HA 0.497 4.847 4.350 0.000 0.000 0.276 93 E C -1.247 175.300 176.600 -0.089 0.000 0.981 93 E CA -0.745 55.583 56.400 -0.120 0.000 0.814 93 E CB 2.003 31.681 29.700 -0.036 0.000 1.382 93 E HN 0.206 nan 8.360 nan 0.000 0.459 94 F N 1.364 121.299 119.950 -0.025 0.000 2.429 94 F HA 0.249 4.776 4.527 -0.000 0.000 0.348 94 F C -1.797 173.987 175.800 -0.025 0.000 1.109 94 F CA -1.890 56.082 58.000 -0.045 0.000 1.232 94 F CB 0.589 39.545 39.000 -0.073 0.000 1.157 94 F HN 0.100 nan 8.300 nan 0.000 0.564 95 P HA 0.180 nan 4.420 nan 0.000 0.266 95 P C -1.172 176.180 177.300 0.085 0.000 1.195 95 P CA 0.202 63.364 63.100 0.103 0.000 0.768 95 P CB 0.741 32.490 31.700 0.082 0.000 0.838 96 A N 1.881 124.735 122.820 0.057 0.000 2.612 96 A HA 0.853 5.173 4.320 0.000 0.000 0.293 96 A C -0.749 176.849 177.584 0.023 0.000 1.075 96 A CA -0.070 51.993 52.037 0.043 0.000 0.680 96 A CB 1.640 20.674 19.000 0.056 0.000 1.279 96 A HN 0.647 nan 8.150 nan 0.000 0.411 97 G N -0.574 108.238 108.800 0.021 0.000 2.576 97 G HA2 0.569 4.529 3.960 0.000 0.000 0.290 97 G HA3 0.569 4.529 3.960 0.000 0.000 0.290 97 G C -1.369 173.544 174.900 0.022 0.000 1.442 97 G CA -0.791 44.316 45.100 0.012 0.000 0.792 97 G HN 0.810 nan 8.290 nan 0.000 0.491 98 L N 0.624 121.860 121.223 0.022 0.000 2.397 98 L HA 0.388 4.728 4.340 0.000 0.000 0.271 98 L C 0.436 177.332 176.870 0.044 0.000 1.148 98 L CA -0.516 54.349 54.840 0.041 0.000 0.825 98 L CB 1.017 43.109 42.059 0.055 0.000 1.117 98 L HN 0.316 nan 8.230 nan 0.000 0.456 99 I N 2.322 122.924 120.570 0.053 0.000 2.471 99 I HA 0.009 4.179 4.170 0.000 0.000 0.286 99 I C 0.181 176.325 176.117 0.045 0.000 1.079 99 I CA -0.283 61.046 61.300 0.048 0.000 1.398 99 I CB 0.534 38.571 38.000 0.061 0.000 1.403 99 I HN 0.530 nan 8.210 nan 0.000 0.530 100 D N 5.199 125.620 120.400 0.035 0.000 2.368 100 D HA -0.013 4.627 4.640 0.000 0.000 0.240 100 D C 0.047 176.365 176.300 0.029 0.000 1.169 100 D CA 0.008 54.028 54.000 0.034 0.000 0.906 100 D CB 0.516 41.331 40.800 0.025 0.000 1.187 100 D HN 0.384 nan 8.370 nan 0.000 0.435 101 D N -0.192 120.225 120.400 0.029 0.000 2.472 101 D HA 0.163 4.803 4.640 0.000 0.000 0.248 101 D C 1.306 177.616 176.300 0.016 0.000 1.174 101 D CA 1.002 55.016 54.000 0.023 0.000 0.883 101 D CB 0.539 41.351 40.800 0.020 0.000 1.149 101 D HN 0.584 nan 8.370 nan 0.000 0.488 102 G N 3.592 112.400 108.800 0.014 0.000 2.234 102 G HA2 -0.316 3.644 3.960 0.000 0.000 0.260 102 G HA3 -0.316 3.644 3.960 0.000 0.000 0.260 102 G C 0.451 175.353 174.900 0.003 0.000 0.987 102 G CA 0.574 45.678 45.100 0.008 0.000 0.625 102 G HN 0.630 nan 8.290 nan 0.000 0.532 103 E N 1.830 122.034 120.200 0.006 0.000 2.338 103 E HA 0.473 4.823 4.350 0.000 0.000 0.272 103 E C 1.152 177.746 176.600 -0.010 0.000 1.029 103 E CA 0.184 56.584 56.400 -0.001 0.000 0.872 103 E CB 0.408 30.111 29.700 0.005 0.000 1.015 103 E HN 0.421 nan 8.360 nan 0.000 0.417 104 T N 1.677 116.216 114.554 -0.025 0.000 2.868 104 T HA 0.191 4.541 4.350 0.000 0.000 0.292 104 T C -1.900 172.760 174.700 -0.066 0.000 1.028 104 T CA -1.475 60.594 62.100 -0.051 0.000 1.059 104 T CB 1.172 70.005 68.868 -0.058 0.000 0.991 104 T HN 0.307 nan 8.240 nan 0.000 0.531 105 P HA -0.052 nan 4.420 nan 0.000 0.215 105 P C 1.284 178.529 177.300 -0.091 0.000 1.153 105 P CA 0.992 64.005 63.100 -0.145 0.000 0.853 105 P CB 0.060 31.497 31.700 -0.438 0.000 0.788 106 E N -0.361 119.780 120.200 -0.098 0.000 2.077 106 E HA -0.136 4.214 4.350 0.000 0.000 0.193 106 E C 2.134 178.710 176.600 -0.040 0.000 0.989 106 E CA 1.565 57.926 56.400 -0.064 0.000 0.800 106 E CB -1.111 28.552 29.700 -0.061 0.000 0.746 106 E HN 0.141 nan 8.360 nan 0.000 0.452 107 A N 0.898 123.696 122.820 -0.036 0.000 1.930 107 A HA -0.035 4.285 4.320 0.000 0.000 0.217 107 A C 2.353 179.928 177.584 -0.014 0.000 1.175 107 A CA 1.679 53.703 52.037 -0.021 0.000 0.627 107 A CB -0.795 18.194 19.000 -0.019 0.000 0.815 107 A HN 0.282 nan 8.150 nan 0.000 0.443 108 A N 0.068 122.880 122.820 -0.013 0.000 1.877 108 A HA 0.137 4.457 4.320 0.000 0.000 0.216 108 A C 2.519 180.103 177.584 -0.001 0.000 1.186 108 A CA 2.202 54.238 52.037 -0.001 0.000 0.620 108 A CB -1.128 17.877 19.000 0.009 0.000 0.822 108 A HN 1.037 nan 8.150 nan 0.000 0.443 109 A N 0.037 122.851 122.820 -0.009 0.000 1.849 109 A HA -0.145 4.175 4.320 0.000 0.000 0.217 109 A C 2.176 179.756 177.584 -0.007 0.000 1.202 109 A CA 1.719 53.749 52.037 -0.012 0.000 0.629 109 A CB -0.895 18.090 19.000 -0.026 0.000 0.834 109 A HN 0.490 nan 8.150 nan 0.000 0.447 110 L N -1.167 120.051 121.223 -0.009 0.000 2.079 110 L HA -0.211 4.129 4.340 0.000 0.000 0.210 110 L C 2.847 179.721 176.870 0.006 0.000 1.081 110 L CA 1.858 56.697 54.840 -0.001 0.000 0.752 110 L CB -0.555 41.502 42.059 -0.004 0.000 0.896 110 L HN 0.516 nan 8.230 nan 0.000 0.433 111 R N 0.161 120.663 120.500 0.003 0.000 2.062 111 R HA -0.147 4.193 4.340 0.000 0.000 0.231 111 R C 2.241 178.545 176.300 0.007 0.000 1.136 111 R CA 1.260 57.363 56.100 0.004 0.000 0.948 111 R CB 0.006 30.307 30.300 0.001 0.000 0.845 111 R HN 0.271 nan 8.270 nan 0.000 0.430 112 E N 0.843 121.048 120.200 0.008 0.000 2.077 112 E HA -0.203 4.147 4.350 0.000 0.000 0.193 112 E C 2.002 178.614 176.600 0.020 0.000 0.989 112 E CA 0.868 57.275 56.400 0.011 0.000 0.800 112 E CB -0.292 29.416 29.700 0.013 0.000 0.746 112 E HN 0.254 nan 8.360 nan 0.000 0.452 113 L N 1.672 122.911 121.223 0.026 0.000 2.012 113 L HA -0.176 4.164 4.340 0.000 0.000 0.210 113 L C 2.248 179.154 176.870 0.059 0.000 1.073 113 L CA 1.985 56.854 54.840 0.048 0.000 0.748 113 L CB -0.427 41.658 42.059 0.044 0.000 0.891 113 L HN 0.070 nan 8.230 nan 0.000 0.431 114 E N -0.700 119.524 120.200 0.040 0.000 2.072 114 E HA -0.233 4.117 4.350 0.000 0.000 0.191 114 E C 2.011 178.613 176.600 0.004 0.000 0.985 114 E CA 1.379 57.795 56.400 0.027 0.000 0.801 114 E CB -0.061 29.648 29.700 0.016 0.000 0.750 114 E HN 0.652 nan 8.360 nan 0.000 0.452 115 E N 0.223 120.424 120.200 0.001 0.000 2.077 115 E HA -0.195 4.155 4.350 0.000 0.000 0.193 115 E C 1.987 178.579 176.600 -0.013 0.000 0.989 115 E CA 1.193 57.585 56.400 -0.013 0.000 0.800 115 E CB 0.003 29.694 29.700 -0.015 0.000 0.746 115 E HN 0.351 nan 8.360 nan 0.000 0.452 116 E N -0.495 119.707 120.200 0.004 0.000 2.230 116 E HA -0.063 4.287 4.350 0.000 0.000 0.192 116 E C 1.831 178.446 176.600 0.026 0.000 0.987 116 E CA 1.433 57.841 56.400 0.013 0.000 0.841 116 E CB 0.323 30.039 29.700 0.027 0.000 0.783 116 E HN 0.283 nan 8.360 nan 0.000 0.481 117 T N -4.577 109.999 114.554 0.036 0.000 2.958 117 T HA 0.320 4.670 4.350 0.000 0.000 0.256 117 T C 1.538 176.177 174.700 -0.102 0.000 0.983 117 T CA 0.512 62.636 62.100 0.039 0.000 0.924 117 T CB 1.043 70.038 68.868 0.212 0.000 1.136 117 T HN 0.207 nan 8.240 nan 0.000 0.506 118 G N 0.706 109.459 108.800 -0.077 0.000 2.199 118 G HA2 -0.245 3.715 3.960 0.000 0.000 0.254 118 G HA3 -0.245 3.715 3.960 0.000 0.000 0.254 118 G C -0.152 174.656 174.900 -0.154 0.000 0.982 118 G CA 0.116 45.129 45.100 -0.145 0.000 0.632 118 G HN 0.609 nan 8.290 nan 0.000 0.529 119 Y N 1.163 121.461 120.300 -0.004 0.000 2.304 119 Y HA 0.538 5.088 4.550 0.000 0.000 0.327 119 Y C 1.069 176.964 175.900 -0.009 0.000 1.209 119 Y CA -0.063 58.033 58.100 -0.006 0.000 1.299 119 Y CB 0.872 39.329 38.460 -0.006 0.000 1.249 119 Y HN 0.038 nan 8.280 nan 0.000 0.519 120 K N 2.363 122.870 120.400 0.178 0.000 2.367 120 K HA 0.558 4.878 4.320 0.000 0.000 0.263 120 K C 0.074 176.715 176.600 0.069 0.000 1.000 120 K CA -0.482 55.857 56.287 0.088 0.000 0.891 120 K CB 1.360 33.892 32.500 0.054 0.000 1.117 120 K HN 0.847 nan 8.250 nan 0.000 0.443 121 G N 1.615 110.439 108.800 0.040 0.000 2.820 121 G HA2 0.379 4.339 3.960 0.000 0.000 0.291 121 G HA3 0.379 4.339 3.960 0.000 0.000 0.291 121 G C -1.052 173.846 174.900 -0.003 0.000 1.323 121 G CA -0.505 44.600 45.100 0.008 0.000 1.055 121 G HN 0.459 nan 8.290 nan 0.000 0.520 122 D N 0.101 120.492 120.400 -0.015 0.000 2.362 122 D HA 0.280 4.920 4.640 0.000 0.000 0.247 122 D C -0.012 176.273 176.300 -0.025 0.000 1.050 122 D CA -0.335 53.655 54.000 -0.017 0.000 0.839 122 D CB 2.439 43.230 40.800 -0.015 0.000 1.283 122 D HN -0.001 nan 8.370 nan 0.000 0.477 123 I N 1.684 122.239 120.570 -0.025 0.000 2.618 123 I HA 0.033 4.203 4.170 0.000 0.000 0.284 123 I C 1.244 177.344 176.117 -0.028 0.000 1.146 123 I CA 0.261 61.542 61.300 -0.030 0.000 1.425 123 I CB 0.760 38.742 38.000 -0.031 0.000 1.383 123 I HN 0.511 nan 8.210 nan 0.000 0.562 124 A N 6.543 129.344 122.820 -0.032 0.000 1.944 124 A HA 0.196 4.516 4.320 0.000 0.000 0.207 124 A C 0.426 177.997 177.584 -0.021 0.000 1.265 124 A CA 0.344 52.366 52.037 -0.025 0.000 0.712 124 A CB 0.327 19.311 19.000 -0.026 0.000 0.915 124 A HN 0.796 nan 8.150 nan 0.000 0.470 125 E N -2.441 117.743 120.200 -0.027 0.000 2.401 125 E HA 0.508 4.858 4.350 0.000 0.000 0.280 125 E C -1.634 174.951 176.600 -0.025 0.000 1.039 125 E CA -0.926 55.461 56.400 -0.020 0.000 0.814 125 E CB 1.059 30.753 29.700 -0.010 0.000 1.275 125 E HN 0.213 nan 8.360 nan 0.000 0.448 126 C N 1.849 121.140 119.300 -0.014 0.000 2.482 126 C HA 0.710 5.170 4.460 0.000 0.000 0.317 126 C C -0.012 174.998 174.990 0.034 0.000 1.197 126 C CA 0.065 59.080 59.018 -0.004 0.000 1.432 126 C CB 0.886 28.604 27.740 -0.037 0.000 2.062 126 C HN 0.800 nan 8.230 nan 0.000 0.471 127 S N 6.691 122.433 115.700 0.070 0.000 2.669 127 S HA 0.759 5.229 4.470 0.000 0.000 0.270 127 S C -2.531 172.180 174.600 0.185 0.000 1.225 127 S CA -0.678 57.574 58.200 0.087 0.000 0.991 127 S CB 1.097 64.329 63.200 0.052 0.000 0.987 127 S HN 0.781 nan 8.310 nan 0.000 0.552 128 P HA 0.321 nan 4.420 nan 0.000 0.277 128 P C -0.691 176.579 177.300 -0.050 0.000 1.271 128 P CA -0.525 62.646 63.100 0.119 0.000 0.795 128 P CB 0.296 32.026 31.700 0.049 0.000 1.101 129 A N 0.670 123.345 122.820 -0.241 0.000 2.524 129 A HA 0.390 4.710 4.320 0.000 0.000 0.250 129 A C 0.485 177.952 177.584 -0.195 0.000 1.078 129 A CA -0.030 51.732 52.037 -0.459 0.000 0.761 129 A CB -0.833 17.952 19.000 -0.358 0.000 1.012 129 A HN 0.404 nan 8.150 nan 0.000 0.500 130 V N 0.644 120.459 119.914 -0.166 0.000 2.769 130 V HA 0.662 4.782 4.120 0.000 0.000 0.312 130 V C 0.227 176.282 176.094 -0.065 0.000 1.061 130 V CA -1.045 61.208 62.300 -0.080 0.000 0.931 130 V CB 0.617 32.415 31.823 -0.041 0.000 1.010 130 V HN 1.321 nan 8.190 nan 0.000 0.433 131 C N 4.383 123.658 119.300 -0.041 0.000 2.527 131 C HA 0.535 4.995 4.460 0.000 0.000 0.396 131 C C 1.579 176.563 174.990 -0.010 0.000 1.289 131 C CA -0.705 58.295 59.018 -0.030 0.000 2.047 131 C CB 0.347 28.068 27.740 -0.031 0.000 2.568 131 C HN 0.938 nan 8.230 nan 0.000 0.573 132 M N 1.370 120.967 119.600 -0.004 0.000 2.193 132 M HA 0.078 4.558 4.480 0.000 0.000 0.265 132 M C 0.551 176.859 176.300 0.014 0.000 1.071 132 M CA 1.562 56.868 55.300 0.009 0.000 1.140 132 M CB -0.737 31.869 32.600 0.010 0.000 1.369 132 M HN 0.938 nan 8.290 nan 0.000 0.423 133 D N -0.458 119.949 120.400 0.013 0.000 3.036 133 D HA 0.155 4.795 4.640 0.000 0.000 0.244 133 D C -2.053 174.261 176.300 0.023 0.000 1.337 133 D CA -1.034 52.979 54.000 0.022 0.000 0.829 133 D CB 0.773 41.589 40.800 0.027 0.000 1.478 133 D HN -0.040 nan 8.370 nan 0.000 0.570 134 P HA -0.142 nan 4.420 nan 0.000 0.217 134 P C 1.393 178.681 177.300 -0.020 0.000 1.151 134 P CA 1.266 64.350 63.100 -0.026 0.000 0.849 134 P CB 0.171 31.843 31.700 -0.047 0.000 0.787 135 G N -1.339 107.485 108.800 0.041 0.000 2.679 135 G HA2 -0.057 3.903 3.960 0.000 0.000 0.212 135 G HA3 -0.057 3.903 3.960 0.000 0.000 0.212 135 G C 1.318 176.401 174.900 0.305 0.000 1.137 135 G CA 0.265 45.458 45.100 0.156 0.000 0.787 135 G HN 0.284 nan 8.290 nan 0.000 0.534 136 L N -0.275 121.053 121.223 0.174 0.000 2.663 136 L HA 0.403 4.743 4.340 0.000 0.000 0.218 136 L C 1.065 178.009 176.870 0.124 0.000 1.043 136 L CA 1.177 56.121 54.840 0.172 0.000 0.876 136 L CB 0.494 42.614 42.059 0.102 0.000 1.263 136 L HN 0.180 nan 8.230 nan 0.000 0.486 137 S N -1.150 114.593 115.700 0.071 0.000 2.740 137 S HA 0.372 4.842 4.470 0.000 0.000 0.300 137 S C 0.079 174.692 174.600 0.020 0.000 1.147 137 S CA -0.088 58.142 58.200 0.049 0.000 0.871 137 S CB 1.038 64.263 63.200 0.042 0.000 1.173 137 S HN 0.311 nan 8.310 nan 0.000 0.510 138 N N -0.648 118.061 118.700 0.015 0.000 2.235 138 N HA 0.109 4.849 4.740 0.000 0.000 0.209 138 N C -0.259 175.249 175.510 -0.002 0.000 1.122 138 N CA -0.244 52.804 53.050 -0.003 0.000 0.845 138 N CB -0.958 37.529 38.487 -0.000 0.000 1.004 138 N HN 0.496 nan 8.380 nan 0.000 0.499 139 C N 2.057 121.361 119.300 0.007 0.000 2.596 139 C HA 0.354 4.814 4.460 0.000 0.000 0.414 139 C C 1.084 176.067 174.990 -0.012 0.000 1.396 139 C CA -0.150 58.871 59.018 0.005 0.000 1.698 139 C CB -1.154 26.595 27.740 0.014 0.000 2.572 139 C HN 0.574 nan 8.230 nan 0.000 0.604 140 T N 2.189 116.729 114.554 -0.023 0.000 2.903 140 T HA 0.832 5.182 4.350 0.000 0.000 0.299 140 T C -0.744 173.913 174.700 -0.071 0.000 1.093 140 T CA -0.677 61.388 62.100 -0.058 0.000 1.002 140 T CB 1.502 70.318 68.868 -0.086 0.000 1.127 140 T HN 0.832 nan 8.240 nan 0.000 0.488 141 I N -1.761 118.742 120.570 -0.111 0.000 3.195 141 I HA 0.614 4.784 4.170 0.000 0.000 0.313 141 I C -1.356 174.640 176.117 -0.202 0.000 1.237 141 I CA -1.351 59.892 61.300 -0.095 0.000 0.963 141 I CB 2.424 40.415 38.000 -0.016 0.000 1.278 141 I HN 0.642 nan 8.210 nan 0.000 0.460 142 H N 3.437 122.504 119.070 -0.005 0.000 2.476 142 H HA 0.556 5.112 4.556 0.000 0.000 0.328 142 H C -0.841 174.469 175.328 -0.030 0.000 1.073 142 H CA -0.433 55.606 56.048 -0.014 0.000 1.229 142 H CB 2.493 32.246 29.762 -0.015 0.000 1.432 142 H HN 0.449 nan 8.280 nan 0.000 0.477 143 I N 4.116 124.718 120.570 0.054 0.000 2.304 143 I HA 0.083 4.253 4.170 0.000 0.000 0.291 143 I C -0.031 176.065 176.117 -0.035 0.000 1.018 143 I CA -0.580 60.705 61.300 -0.026 0.000 1.260 143 I CB 0.967 38.936 38.000 -0.052 0.000 1.390 143 I HN 0.114 nan 8.210 nan 0.000 0.475 144 V N 5.403 125.275 119.914 -0.071 0.000 2.347 144 V HA 0.230 4.350 4.120 0.000 0.000 0.280 144 V C 0.351 176.368 176.094 -0.127 0.000 1.021 144 V CA -0.546 61.711 62.300 -0.072 0.000 0.847 144 V CB 1.393 33.186 31.823 -0.051 0.000 0.990 144 V HN 0.677 nan 8.190 nan 0.000 0.444 145 T N 5.203 119.693 114.554 -0.107 0.000 2.761 145 T HA 0.494 4.844 4.350 0.000 0.000 0.296 145 T C -0.123 174.522 174.700 -0.091 0.000 0.934 145 T CA -0.095 61.932 62.100 -0.122 0.000 1.091 145 T CB 0.957 69.780 68.868 -0.076 0.000 0.896 145 T HN 0.396 nan 8.240 nan 0.000 0.515 146 V N 3.874 123.726 119.914 -0.103 0.000 2.656 146 V HA 0.619 4.739 4.120 0.000 0.000 0.307 146 V C 0.367 176.417 176.094 -0.073 0.000 1.051 146 V CA -1.084 61.172 62.300 -0.074 0.000 0.893 146 V CB 2.297 34.080 31.823 -0.067 0.000 0.999 146 V HN 1.033 nan 8.190 nan 0.000 0.426 147 T N 2.243 116.764 114.554 -0.056 0.000 2.824 147 T HA 0.813 5.163 4.350 0.000 0.000 0.280 147 T C -0.668 173.994 174.700 -0.062 0.000 0.995 147 T CA -0.504 61.562 62.100 -0.057 0.000 1.009 147 T CB 1.283 70.128 68.868 -0.038 0.000 0.955 147 T HN 0.384 nan 8.240 nan 0.000 0.452 148 I N 3.002 123.516 120.570 -0.094 0.000 2.389 148 I HA 0.332 4.502 4.170 0.000 0.000 0.288 148 I C 0.435 176.502 176.117 -0.084 0.000 0.999 148 I CA -0.824 60.414 61.300 -0.104 0.000 1.129 148 I CB 1.617 39.472 38.000 -0.242 0.000 1.288 148 I HN 0.771 nan 8.210 nan 0.000 0.444 149 N N 4.602 123.279 118.700 -0.038 0.000 2.421 149 N HA 0.101 4.841 4.740 0.000 0.000 0.260 149 N C 1.250 176.748 175.510 -0.020 0.000 1.173 149 N CA -0.118 52.916 53.050 -0.026 0.000 0.960 149 N CB 0.829 39.311 38.487 -0.008 0.000 1.273 149 N HN 0.922 nan 8.380 nan 0.000 0.497 150 G N 2.280 111.051 108.800 -0.049 0.000 2.559 150 G HA2 -0.181 3.779 3.960 0.000 0.000 0.216 150 G HA3 -0.181 3.779 3.960 0.000 0.000 0.216 150 G C 0.792 175.675 174.900 -0.029 0.000 1.126 150 G CA 0.401 45.477 45.100 -0.039 0.000 0.778 150 G HN 0.621 nan 8.290 nan 0.000 0.543 151 D N 0.462 120.844 120.400 -0.030 0.000 2.339 151 D HA 0.055 4.695 4.640 0.000 0.000 0.217 151 D C -0.219 176.080 176.300 -0.002 0.000 1.050 151 D CA 0.150 54.138 54.000 -0.021 0.000 0.856 151 D CB 0.383 41.171 40.800 -0.020 0.000 0.922 151 D HN 0.139 nan 8.370 nan 0.000 0.518 152 D N -0.084 120.321 120.400 0.008 0.000 2.256 152 D HA 0.267 4.907 4.640 0.000 0.000 0.250 152 D C 1.212 177.525 176.300 0.021 0.000 1.093 152 D CA -0.264 53.744 54.000 0.014 0.000 0.882 152 D CB 1.697 42.508 40.800 0.018 0.000 1.185 152 D HN -0.120 nan 8.370 nan 0.000 0.437 153 A N 3.208 126.036 122.820 0.014 0.000 1.917 153 A HA -0.228 4.092 4.320 0.000 0.000 0.219 153 A C 1.711 179.303 177.584 0.013 0.000 1.182 153 A CA 1.344 53.388 52.037 0.012 0.000 0.633 153 A CB -0.313 18.691 19.000 0.007 0.000 0.819 153 A HN 0.510 nan 8.150 nan 0.000 0.448 154 E N 0.091 120.300 120.200 0.016 0.000 2.265 154 E HA -0.144 4.206 4.350 0.000 0.000 0.196 154 E C 1.034 177.649 176.600 0.024 0.000 0.996 154 E CA 1.243 57.651 56.400 0.014 0.000 0.832 154 E CB -0.580 29.130 29.700 0.016 0.000 0.756 154 E HN 0.841 nan 8.360 nan 0.000 0.491 155 N N -0.093 118.643 118.700 0.061 0.000 2.236 155 N HA 0.147 4.887 4.740 0.000 0.000 0.196 155 N C 1.427 177.007 175.510 0.117 0.000 1.114 155 N CA 0.309 53.442 53.050 0.138 0.000 0.859 155 N CB 0.470 39.086 38.487 0.214 0.000 0.982 155 N HN 0.060 nan 8.380 nan 0.000 0.493 156 A N 1.177 124.025 122.820 0.047 0.000 1.855 156 A HA -0.026 4.294 4.320 0.000 0.000 0.215 156 A C 1.560 179.146 177.584 0.003 0.000 1.191 156 A CA 1.122 53.178 52.037 0.031 0.000 0.613 156 A CB 0.089 19.098 19.000 0.014 0.000 0.829 156 A HN 0.124 nan 8.150 nan 0.000 0.442 157 R N 0.661 121.142 120.500 -0.031 0.000 2.651 157 R HA 0.248 4.588 4.340 0.000 0.000 0.282 157 R C -3.029 173.202 176.300 -0.116 0.000 1.565 157 R CA -1.514 54.548 56.100 -0.062 0.000 1.661 157 R CB 0.639 30.917 30.300 -0.038 0.000 1.189 157 R HN 0.312 nan 8.270 nan 0.000 0.621 158 P HA 0.272 nan 4.420 nan 0.000 0.285 158 P C -1.216 175.932 177.300 -0.254 0.000 1.259 158 P CA -0.375 62.537 63.100 -0.313 0.000 0.794 158 P CB 1.566 32.837 31.700 -0.716 0.000 0.940 159 K N 3.573 123.872 120.400 -0.170 0.000 2.426 159 K HA 0.454 4.774 4.320 0.000 0.000 0.254 159 K C -2.601 173.943 176.600 -0.094 0.000 0.936 159 K CA -2.089 54.129 56.287 -0.116 0.000 0.801 159 K CB 1.840 34.296 32.500 -0.073 0.000 1.139 159 K HN 0.284 nan 8.250 nan 0.000 0.424 160 P HA -0.006 nan 4.420 nan 0.000 0.266 160 P C -0.907 176.366 177.300 -0.045 0.000 1.195 160 P CA -0.097 62.972 63.100 -0.052 0.000 0.768 160 P CB 0.522 32.203 31.700 -0.032 0.000 0.838 161 K N 3.241 123.616 120.400 -0.043 0.000 2.762 161 K HA 0.287 4.607 4.320 0.000 0.000 0.180 161 K C -2.358 174.209 176.600 -0.054 0.000 1.067 161 K CA -1.402 54.859 56.287 -0.044 0.000 0.973 161 K CB 1.128 33.607 32.500 -0.035 0.000 1.290 161 K HN 0.423 nan 8.250 nan 0.000 0.604 162 P HA 0.103 nan 4.420 nan 0.000 0.274 162 P C 0.448 177.668 177.300 -0.134 0.000 1.256 162 P CA -0.131 62.901 63.100 -0.114 0.000 0.795 162 P CB 0.951 32.554 31.700 -0.160 0.000 1.038 163 G N 0.262 108.967 108.800 -0.157 0.000 2.553 163 G HA2 0.044 4.004 3.960 0.000 0.000 0.278 163 G HA3 0.044 4.004 3.960 0.000 0.000 0.278 163 G C 0.882 175.663 174.900 -0.199 0.000 1.349 163 G CA -0.078 44.938 45.100 -0.140 0.000 1.037 163 G HN 0.606 nan 8.290 nan 0.000 0.508 164 D N -1.066 119.252 120.400 -0.137 0.000 2.117 164 D HA -0.053 4.587 4.640 0.000 0.000 0.198 164 D C 1.757 177.942 176.300 -0.191 0.000 0.982 164 D CA 1.308 55.237 54.000 -0.118 0.000 0.828 164 D CB -0.533 40.246 40.800 -0.035 0.000 0.967 164 D HN 0.470 nan 8.370 nan 0.000 0.464 165 G N 0.122 108.810 108.800 -0.187 0.000 3.707 165 G HA2 0.164 4.124 3.960 0.000 0.000 0.286 165 G HA3 0.164 4.124 3.960 0.000 0.000 0.286 165 G C -0.152 174.539 174.900 -0.349 0.000 1.112 165 G CA -0.470 44.549 45.100 -0.135 0.000 0.861 165 G HN 0.163 nan 8.290 nan 0.000 0.534 166 E N 0.264 120.021 120.200 -0.738 0.000 2.187 166 E HA 0.536 4.886 4.350 0.000 0.000 0.268 166 E C -1.516 174.507 176.600 -0.961 0.000 0.896 166 E CA -0.679 55.379 56.400 -0.570 0.000 0.766 166 E CB 1.934 31.468 29.700 -0.278 0.000 1.142 166 E HN 0.147 nan 8.360 nan 0.000 0.408 167 F N 1.380 121.347 119.950 0.028 0.000 2.659 167 F HA 0.319 4.846 4.527 -0.000 0.000 0.342 167 F C -0.530 175.310 175.800 0.066 0.000 1.168 167 F CA -0.922 57.105 58.000 0.045 0.000 1.003 167 F CB 1.152 40.184 39.000 0.053 0.000 1.267 167 F HN 0.086 nan 8.300 nan 0.000 0.463 168 V N 1.641 121.647 119.914 0.153 0.000 2.628 168 V HA 0.509 4.629 4.120 0.000 0.000 0.306 168 V C -0.544 175.618 176.094 0.113 0.000 1.045 168 V CA -0.933 61.442 62.300 0.125 0.000 0.905 168 V CB 2.219 34.081 31.823 0.065 0.000 0.997 168 V HN 0.725 nan 8.190 nan 0.000 0.436 169 E N 2.142 122.409 120.200 0.112 0.000 2.176 169 E HA 0.572 4.922 4.350 0.000 0.000 0.267 169 E C -1.560 175.082 176.600 0.070 0.000 0.893 169 E CA -0.537 55.912 56.400 0.083 0.000 0.761 169 E CB 2.149 31.896 29.700 0.078 0.000 1.133 169 E HN 0.505 nan 8.360 nan 0.000 0.409 170 V N 6.314 126.264 119.914 0.060 0.000 2.432 170 V HA 0.328 4.448 4.120 0.000 0.000 0.275 170 V C 0.128 176.263 176.094 0.069 0.000 1.043 170 V CA -0.206 62.138 62.300 0.074 0.000 0.925 170 V CB 0.895 32.767 31.823 0.083 0.000 0.985 170 V HN 0.605 nan 8.190 nan 0.000 0.466 171 I N 3.932 124.543 120.570 0.069 0.000 2.468 171 I HA 0.322 4.492 4.170 0.000 0.000 0.284 171 I C -0.158 175.992 176.117 0.056 0.000 1.038 171 I CA -0.039 61.292 61.300 0.052 0.000 1.083 171 I CB 1.849 39.867 38.000 0.030 0.000 1.223 171 I HN 0.486 nan 8.210 nan 0.000 0.443 172 S N 7.264 123.002 115.700 0.064 0.000 2.429 172 S HA 0.667 5.137 4.470 0.000 0.000 0.302 172 S C -0.302 174.320 174.600 0.036 0.000 1.115 172 S CA -0.524 57.708 58.200 0.053 0.000 1.095 172 S CB 0.957 64.196 63.200 0.066 0.000 0.987 172 S HN 0.347 nan 8.310 nan 0.000 0.474 173 L N 3.942 125.180 121.223 0.025 0.000 2.342 173 L HA 0.519 4.859 4.340 0.000 0.000 0.271 173 L C -2.584 174.292 176.870 0.010 0.000 1.008 173 L CA -2.839 52.008 54.840 0.012 0.000 0.818 173 L CB 1.610 43.668 42.059 -0.002 0.000 1.296 173 L HN 0.307 nan 8.230 nan 0.000 0.427 174 P HA -0.006 nan 4.420 nan 0.000 0.264 174 P C 0.072 177.352 177.300 -0.033 0.000 1.193 174 P CA 0.009 63.089 63.100 -0.032 0.000 0.763 174 P CB 0.702 32.333 31.700 -0.115 0.000 0.810 175 K N 4.660 125.062 120.400 0.003 0.000 2.097 175 K HA -0.165 4.155 4.320 0.000 0.000 0.205 175 K C 1.434 178.019 176.600 -0.026 0.000 1.050 175 K CA 1.375 57.682 56.287 0.033 0.000 0.938 175 K CB -0.225 32.323 32.500 0.080 0.000 0.718 175 K HN 0.438 nan 8.250 nan 0.000 0.442 176 N N 0.232 118.878 118.700 -0.089 0.000 2.443 176 N HA -0.194 4.546 4.740 0.000 0.000 0.184 176 N C 0.297 175.712 175.510 -0.158 0.000 1.037 176 N CA 1.355 54.318 53.050 -0.144 0.000 0.896 176 N CB -0.050 38.258 38.487 -0.299 0.000 0.959 176 N HN 0.186 nan 8.380 nan 0.000 0.442 177 D N -0.881 119.426 120.400 -0.154 0.000 2.760 177 D HA 0.124 4.764 4.640 0.000 0.000 0.314 177 D C 1.103 177.346 176.300 -0.094 0.000 1.464 177 D CA -0.493 53.431 54.000 -0.127 0.000 0.797 177 D CB 0.002 40.714 40.800 -0.147 0.000 1.149 177 D HN -0.048 nan 8.370 nan 0.000 0.455 178 L N 0.497 121.673 121.223 -0.078 0.000 1.971 178 L HA -0.108 4.232 4.340 0.000 0.000 0.215 178 L C 1.892 178.706 176.870 -0.094 0.000 1.072 178 L CA 1.735 56.539 54.840 -0.059 0.000 0.758 178 L CB -0.842 41.209 42.059 -0.012 0.000 0.889 178 L HN 0.327 nan 8.230 nan 0.000 0.433 179 L N -0.800 120.338 121.223 -0.141 0.000 2.012 179 L HA -0.259 4.081 4.340 0.000 0.000 0.210 179 L C 2.496 179.301 176.870 -0.108 0.000 1.073 179 L CA 1.798 56.521 54.840 -0.194 0.000 0.748 179 L CB -0.718 41.190 42.059 -0.251 0.000 0.891 179 L HN 0.387 nan 8.230 nan 0.000 0.431 180 Q N -0.841 118.911 119.800 -0.080 0.000 2.124 180 Q HA -0.112 4.228 4.340 0.000 0.000 0.202 180 Q C 2.283 178.262 176.000 -0.035 0.000 0.977 180 Q CA 1.283 57.058 55.803 -0.047 0.000 0.850 180 Q CB -0.298 28.412 28.738 -0.046 0.000 0.901 180 Q HN 0.299 nan 8.270 nan 0.000 0.429 181 R N 0.064 120.537 120.500 -0.044 0.000 2.092 181 R HA 0.002 4.342 4.340 0.000 0.000 0.231 181 R C 2.226 178.513 176.300 -0.022 0.000 1.119 181 R CA 0.838 56.919 56.100 -0.032 0.000 0.970 181 R CB -0.736 29.542 30.300 -0.036 0.000 0.864 181 R HN 0.331 nan 8.270 nan 0.000 0.440 182 L N 0.793 121.999 121.223 -0.029 0.000 2.046 182 L HA -0.195 4.145 4.340 0.000 0.000 0.208 182 L C 1.842 178.723 176.870 0.019 0.000 1.077 182 L CA 1.315 56.149 54.840 -0.010 0.000 0.747 182 L CB -0.467 41.580 42.059 -0.019 0.000 0.896 182 L HN 0.077 nan 8.230 nan 0.000 0.432 183 D N 0.203 120.618 120.400 0.024 0.000 2.144 183 D HA -0.162 4.478 4.640 0.000 0.000 0.199 183 D C 2.216 178.528 176.300 0.021 0.000 0.984 183 D CA 1.506 55.530 54.000 0.040 0.000 0.834 183 D CB -0.015 40.809 40.800 0.040 0.000 0.955 183 D HN 0.328 nan 8.370 nan 0.000 0.465 184 A N 0.670 123.495 122.820 0.008 0.000 1.969 184 A HA -0.093 4.227 4.320 0.000 0.000 0.218 184 A C 2.381 179.966 177.584 0.003 0.000 1.169 184 A CA 0.715 52.755 52.037 0.004 0.000 0.635 184 A CB -0.629 18.369 19.000 -0.003 0.000 0.810 184 A HN 0.190 nan 8.150 nan 0.000 0.445 185 L N -0.620 120.604 121.223 0.001 0.000 2.056 185 L HA -0.129 4.211 4.340 0.000 0.000 0.207 185 L C 2.433 179.302 176.870 -0.002 0.000 1.078 185 L CA 0.983 55.821 54.840 -0.004 0.000 0.749 185 L CB -0.397 41.657 42.059 -0.008 0.000 0.901 185 L HN 0.251 nan 8.230 nan 0.000 0.433 186 V N -0.087 119.831 119.914 0.006 0.000 2.626 186 V HA -0.198 3.922 4.120 0.000 0.000 0.252 186 V C 2.587 178.691 176.094 0.018 0.000 1.067 186 V CA 1.477 63.783 62.300 0.010 0.000 1.081 186 V CB -0.576 31.258 31.823 0.020 0.000 0.686 186 V HN 0.453 nan 8.190 nan 0.000 0.468 187 A N -0.390 122.440 122.820 0.017 0.000 2.014 187 A HA -0.153 4.167 4.320 0.000 0.000 0.218 187 A C 2.123 179.716 177.584 0.016 0.000 1.163 187 A CA 1.416 53.464 52.037 0.018 0.000 0.652 187 A CB -0.296 18.713 19.000 0.015 0.000 0.808 187 A HN 0.530 nan 8.150 nan 0.000 0.449 188 E N -0.079 120.126 120.200 0.010 0.000 2.152 188 E HA -0.040 4.310 4.350 0.000 0.000 0.192 188 E C 0.578 177.184 176.600 0.011 0.000 0.983 188 E CA 1.278 57.681 56.400 0.005 0.000 0.818 188 E CB 0.110 29.807 29.700 -0.004 0.000 0.758 188 E HN 0.903 nan 8.360 nan 0.000 0.467 189 E N -2.003 118.208 120.200 0.019 0.000 2.442 189 E HA 0.132 4.482 4.350 0.000 0.000 0.278 189 E C -1.055 175.592 176.600 0.078 0.000 1.082 189 E CA -0.902 55.522 56.400 0.040 0.000 0.861 189 E CB 0.204 29.910 29.700 0.009 0.000 1.462 189 E HN -0.027 nan 8.360 nan 0.000 0.458 190 H N 0.951 120.031 119.070 0.018 0.000 3.017 190 H HA 0.505 5.061 4.556 -0.000 0.000 0.276 190 H C -1.168 174.192 175.328 0.053 0.000 1.062 190 H CA 0.497 56.566 56.048 0.035 0.000 1.486 190 H CB 0.001 29.793 29.762 0.050 0.000 1.507 190 H HN 0.438 nan 8.280 nan 0.000 0.508 191 L N 4.293 125.340 121.223 -0.294 0.000 2.506 191 L HA 0.381 4.721 4.340 0.000 0.000 0.257 191 L C -0.868 175.872 176.870 -0.217 0.000 0.964 191 L CA -0.569 54.129 54.840 -0.237 0.000 0.836 191 L CB 2.617 44.626 42.059 -0.085 0.000 1.384 191 L HN 0.597 nan 8.230 nan 0.000 0.410 192 T N 1.630 116.080 114.554 -0.174 0.000 2.841 192 T HA 0.496 4.846 4.350 0.000 0.000 0.285 192 T C -0.560 174.095 174.700 -0.075 0.000 0.991 192 T CA -0.405 61.625 62.100 -0.117 0.000 0.966 192 T CB 2.021 70.817 68.868 -0.121 0.000 0.962 192 T HN 0.152 nan 8.240 nan 0.000 0.438 193 V N 2.883 122.767 119.914 -0.050 0.000 2.567 193 V HA 0.244 4.364 4.120 0.000 0.000 0.289 193 V C 0.548 176.617 176.094 -0.042 0.000 1.049 193 V CA -0.724 61.558 62.300 -0.031 0.000 0.969 193 V CB 1.415 33.264 31.823 0.044 0.000 0.995 193 V HN 0.907 nan 8.190 nan 0.000 0.471 194 D N 3.063 123.424 120.400 -0.065 0.000 2.423 194 D HA 0.277 4.917 4.640 0.000 0.000 0.238 194 D C 1.076 177.367 176.300 -0.016 0.000 1.142 194 D CA 0.549 54.514 54.000 -0.058 0.000 0.884 194 D CB 1.527 42.272 40.800 -0.091 0.000 1.199 194 D HN 0.631 nan 8.370 nan 0.000 0.438 195 A N 3.817 126.640 122.820 0.005 0.000 1.972 195 A HA -0.164 4.156 4.320 0.000 0.000 0.219 195 A C 2.077 179.722 177.584 0.102 0.000 1.169 195 A CA 1.217 53.283 52.037 0.048 0.000 0.635 195 A CB -0.276 18.740 19.000 0.027 0.000 0.810 195 A HN 0.703 nan 8.150 nan 0.000 0.446 196 R N -0.892 119.662 120.500 0.090 0.000 2.073 196 R HA -0.019 4.321 4.340 0.000 0.000 0.229 196 R C 1.992 178.397 176.300 0.175 0.000 1.120 196 R CA 1.254 57.461 56.100 0.177 0.000 0.967 196 R CB -0.463 29.981 30.300 0.240 0.000 0.862 196 R HN 0.356 nan 8.270 nan 0.000 0.436 197 V N 0.098 119.924 119.914 -0.147 0.000 2.343 197 V HA -0.282 3.838 4.120 0.000 0.000 0.247 197 V C 1.857 177.917 176.094 -0.056 0.000 1.051 197 V CA 1.722 63.740 62.300 -0.470 0.000 1.036 197 V CB -0.528 30.909 31.823 -0.643 0.000 0.654 197 V HN 0.297 nan 8.190 nan 0.000 0.451 198 Y N 0.955 121.210 120.300 -0.076 0.000 2.200 198 Y HA -0.219 4.331 4.550 -0.000 0.000 0.290 198 Y C 2.807 178.716 175.900 0.015 0.000 1.137 198 Y CA 1.861 59.943 58.100 -0.029 0.000 1.163 198 Y CB -0.122 38.317 38.460 -0.036 0.000 0.988 198 Y HN 0.202 nan 8.280 nan 0.000 0.518 199 S N -0.573 115.261 115.700 0.223 0.000 2.370 199 S HA -0.270 4.200 4.470 0.000 0.000 0.226 199 S C 1.691 176.347 174.600 0.092 0.000 1.033 199 S CA 1.586 59.882 58.200 0.160 0.000 1.011 199 S CB -0.844 62.459 63.200 0.172 0.000 0.852 199 S HN 0.641 nan 8.310 nan 0.000 0.457 200 Y N 2.274 122.606 120.300 0.053 0.000 2.097 200 Y HA -0.204 4.346 4.550 0.000 0.000 0.282 200 Y C 2.509 178.379 175.900 -0.049 0.000 1.152 200 Y CA 1.251 59.389 58.100 0.065 0.000 1.136 200 Y CB -0.846 37.766 38.460 0.253 0.000 0.975 200 Y HN 0.218 nan 8.280 nan 0.000 0.498 201 A N 0.110 122.930 122.820 -0.001 0.000 1.940 201 A HA -0.186 4.134 4.320 0.000 0.000 0.219 201 A C 2.369 179.745 177.584 -0.347 0.000 1.176 201 A CA 1.811 53.736 52.037 -0.187 0.000 0.631 201 A CB -1.159 17.678 19.000 -0.273 0.000 0.814 201 A HN 0.586 nan 8.150 nan 0.000 0.446 202 L N -0.952 120.022 121.223 -0.416 0.000 2.017 202 L HA -0.218 4.122 4.340 0.000 0.000 0.208 202 L C 3.117 179.625 176.870 -0.603 0.000 1.073 202 L CA 1.237 55.760 54.840 -0.528 0.000 0.745 202 L CB -0.505 41.339 42.059 -0.360 0.000 0.894 202 L HN 0.464 nan 8.230 nan 0.000 0.432 203 A N -0.246 122.360 122.820 -0.356 0.000 1.972 203 A HA -0.172 4.148 4.320 0.000 0.000 0.219 203 A C 2.188 179.630 177.584 -0.236 0.000 1.169 203 A CA 1.216 53.112 52.037 -0.235 0.000 0.635 203 A CB -0.627 18.273 19.000 -0.166 0.000 0.810 203 A HN 0.400 nan 8.150 nan 0.000 0.446 204 L N -0.774 120.264 121.223 -0.309 0.000 2.079 204 L HA -0.216 4.124 4.340 0.000 0.000 0.210 204 L C 2.639 179.414 176.870 -0.159 0.000 1.081 204 L CA 2.038 56.732 54.840 -0.243 0.000 0.752 204 L CB -0.390 41.522 42.059 -0.244 0.000 0.896 204 L HN 0.517 nan 8.230 nan 0.000 0.433 205 K N -0.941 119.343 120.400 -0.194 0.000 2.076 205 K HA -0.138 4.182 4.320 0.000 0.000 0.204 205 K C 2.174 178.786 176.600 0.020 0.000 1.051 205 K CA 0.830 57.052 56.287 -0.109 0.000 0.949 205 K CB 0.059 32.472 32.500 -0.144 0.000 0.726 205 K HN 0.265 nan 8.250 nan 0.000 0.443 206 H N 0.576 119.609 119.070 -0.062 0.000 2.457 206 H HA 0.128 4.684 4.556 0.000 0.000 0.294 206 H C 0.567 175.869 175.328 -0.042 0.000 1.064 206 H CA 0.594 56.616 56.048 -0.043 0.000 1.330 206 H CB -0.654 29.086 29.762 -0.036 0.000 1.395 206 H HN 0.276 nan 8.280 nan 0.000 0.541 207 A N 1.027 123.882 122.820 0.060 0.000 2.547 207 A HA 0.012 4.332 4.320 0.000 0.000 0.233 207 A C 0.798 178.389 177.584 0.012 0.000 1.067 207 A CA 0.483 52.528 52.037 0.014 0.000 0.763 207 A CB -0.414 18.569 19.000 -0.029 0.000 1.007 207 A HN 0.768 nan 8.150 nan 0.000 0.506 208 N N -1.251 117.452 118.700 0.005 0.000 2.621 208 N HA -0.013 4.727 4.740 0.000 0.000 0.269 208 N C -0.281 175.232 175.510 0.005 0.000 1.154 208 N CA 0.137 53.189 53.050 0.003 0.000 0.696 208 N CB -1.012 37.475 38.487 0.001 0.000 0.878 208 N HN 1.384 nan 8.380 nan 0.000 0.550 209 A N 0.000 122.821 122.820 0.002 0.000 2.254 209 A HA 0.000 4.320 4.320 0.000 0.000 0.244 209 A CA 0.000 52.034 52.037 -0.004 0.000 0.836 209 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 209 A HN 0.000 nan 8.150 nan 0.000 0.486