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 3mlx_1_L DATA FIRST_RESID 2 DATA SEQUENCE SVLTQPPSXV SAAPGQKVTI ScSGSNIGNN MVSWYQQHPG TAPKLLIYEN DATA SEQUENCE SKRPSGIPDR FSGSRSGTSA TLGIIGLQTG DEAEYYcATW DGSRTVFGGG DATA SEQUENCE TKLTLSQPKA APSVTLFPPS SEELQANKAT LVcLISDFYP GAVTVAWKAD DATA SEQUENCE SSPVRAGVET TTPSKQSNNK YAASSYLSLT PEQWKSHRSY ScQVTHEGST DATA SEQUENCE VEKTVAPT 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.603 174.600 0.005 0.000 1.055 2 S CA 0.000 58.210 58.200 0.016 0.000 1.107 2 S CB 0.000 63.222 63.200 0.036 0.000 0.593 3 V N 0.654 120.562 119.914 -0.009 0.000 2.295 3 V HA 0.035 4.121 4.120 -0.056 0.000 0.246 3 V C 0.928 177.012 176.094 -0.017 0.000 1.049 3 V CA 1.512 63.797 62.300 -0.025 0.000 1.024 3 V CB -0.803 30.987 31.823 -0.056 0.000 0.648 3 V HN 0.640 nan 8.190 nan 0.000 0.447 4 L N 0.171 121.389 121.223 -0.007 0.000 2.309 4 L HA 0.458 4.764 4.340 -0.056 0.000 0.282 4 L C -0.256 176.628 176.870 0.024 0.000 1.036 4 L CA -0.004 54.834 54.840 -0.003 0.000 0.806 4 L CB 1.589 43.635 42.059 -0.022 0.000 1.220 4 L HN 0.095 nan 8.230 nan 0.000 0.429 5 T N 2.406 116.975 114.554 0.025 0.000 2.829 5 T HA 0.534 4.850 4.350 -0.056 0.000 0.280 5 T C -0.604 174.128 174.700 0.053 0.000 0.999 5 T CA -0.703 61.420 62.100 0.038 0.000 0.983 5 T CB 1.906 70.792 68.868 0.030 0.000 0.968 5 T HN 0.495 nan 8.240 nan 0.000 0.446 6 Q N 2.125 121.963 119.800 0.062 0.000 2.423 6 Q HA 0.487 4.793 4.340 -0.056 0.000 0.278 6 Q C -2.647 173.386 176.000 0.054 0.000 1.097 6 Q CA -2.387 53.465 55.803 0.082 0.000 0.809 6 Q CB 2.125 30.929 28.738 0.111 0.000 1.391 6 Q HN 0.387 nan 8.270 nan 0.000 0.428 7 P HA 0.058 nan 4.420 nan 0.000 0.271 7 P C -2.143 175.162 177.300 0.008 0.000 1.216 7 P CA -1.116 61.995 63.100 0.018 0.000 0.776 7 P CB 0.866 32.571 31.700 0.009 0.000 0.881 8 P HA -0.125 nan 4.420 nan 0.000 0.219 8 P C 0.477 177.757 177.300 -0.032 0.000 1.146 8 P CA 1.316 64.405 63.100 -0.018 0.000 0.808 8 P CB 0.270 31.956 31.700 -0.022 0.000 0.779 12 S N 0.916 116.570 115.700 -0.077 0.000 2.565 12 S HA 1.031 5.468 4.470 -0.056 0.000 0.269 12 S C -0.809 173.763 174.600 -0.046 0.000 1.153 12 S CA -0.078 58.084 58.200 -0.064 0.000 0.835 12 S CB 2.308 65.457 63.200 -0.084 0.000 1.122 12 S HN 2.553 nan 8.310 nan 0.000 0.462 13 A N 0.579 123.384 122.820 -0.025 0.000 2.586 13 A HA 0.933 5.220 4.320 -0.056 0.000 0.290 13 A C -0.353 177.236 177.584 0.009 0.000 1.086 13 A CA -0.496 51.531 52.037 -0.017 0.000 0.665 13 A CB 0.415 19.390 19.000 -0.042 0.000 1.279 13 A HN 2.143 nan 8.150 nan 0.000 0.423 14 A N 1.229 124.056 122.820 0.012 0.000 2.332 14 A HA 0.748 5.034 4.320 -0.056 0.000 0.258 14 A C -2.324 175.267 177.584 0.012 0.000 1.087 14 A CA -1.406 50.646 52.037 0.025 0.000 0.802 14 A CB -0.408 18.605 19.000 0.021 0.000 1.042 14 A HN 0.596 nan 8.150 nan 0.000 0.489 15 P HA 0.190 nan 4.420 nan 0.000 0.268 15 P C 0.834 178.131 177.300 -0.004 0.000 1.205 15 P CA 1.527 64.634 63.100 0.012 0.000 0.771 15 P CB 0.853 32.568 31.700 0.024 0.000 0.858 16 G N 0.878 109.667 108.800 -0.018 0.000 2.217 16 G HA2 -0.185 3.741 3.960 -0.056 0.000 0.246 16 G HA3 -0.185 3.741 3.960 -0.056 0.000 0.246 16 G C 0.336 175.212 174.900 -0.040 0.000 0.990 16 G CA -0.199 44.885 45.100 -0.027 0.000 0.627 16 G HN 0.566 nan 8.290 nan 0.000 0.522 17 Q N 0.568 120.343 119.800 -0.041 0.000 2.222 17 Q HA 0.595 4.902 4.340 -0.056 0.000 0.211 17 Q C 0.595 176.547 176.000 -0.080 0.000 1.013 17 Q CA 0.121 55.894 55.803 -0.052 0.000 0.993 17 Q CB 0.934 29.648 28.738 -0.040 0.000 1.151 17 Q HN 0.751 nan 8.270 nan 0.000 0.544 18 K N -1.497 118.850 120.400 -0.088 0.000 2.328 18 K HA 0.753 5.039 4.320 -0.056 0.000 0.246 18 K C -0.568 175.960 176.600 -0.120 0.000 0.955 18 K CA -0.843 55.372 56.287 -0.120 0.000 0.817 18 K CB 1.754 34.185 32.500 -0.115 0.000 1.208 18 K HN 0.349 nan 8.250 nan 0.000 0.432 19 V N -2.580 117.240 119.914 -0.156 0.000 3.181 19 V HA 0.738 4.824 4.120 -0.056 0.000 0.308 19 V C -0.959 175.027 176.094 -0.179 0.000 1.214 19 V CA -0.603 61.607 62.300 -0.150 0.000 1.053 19 V CB 1.594 33.325 31.823 -0.155 0.000 1.069 19 V HN 1.098 nan 8.190 nan 0.000 0.441 20 T N -0.558 113.903 114.554 -0.155 0.000 2.906 20 T HA 0.839 5.156 4.350 -0.056 0.000 0.295 20 T C -0.870 173.743 174.700 -0.144 0.000 1.061 20 T CA -0.566 61.435 62.100 -0.165 0.000 1.000 20 T CB 1.782 70.581 68.868 -0.116 0.000 1.103 20 T HN 0.854 nan 8.240 nan 0.000 0.486 21 I N 2.013 122.483 120.570 -0.166 0.000 2.447 21 I HA 0.362 4.499 4.170 -0.056 0.000 0.287 21 I C 0.025 176.192 176.117 0.085 0.000 1.023 21 I CA -0.816 60.450 61.300 -0.057 0.000 1.083 21 I CB 2.239 40.192 38.000 -0.079 0.000 1.245 21 I HN 0.660 nan 8.210 nan 0.000 0.434 22 S N 4.023 119.803 115.700 0.134 0.000 2.584 22 S HA 0.303 4.739 4.470 -0.056 0.000 0.273 22 S C -0.524 174.244 174.600 0.279 0.000 1.311 22 S CA -0.472 57.840 58.200 0.187 0.000 1.034 22 S CB 1.419 64.678 63.200 0.098 0.000 0.939 22 S HN 0.735 nan 8.310 nan 0.000 0.513 23 c N 3.375 122.134 118.600 0.264 0.000 2.547 23 c HA 0.617 5.153 4.570 -0.056 0.000 0.327 23 c C 0.150 174.289 174.090 0.083 0.000 1.076 23 c CA -0.639 55.777 56.329 0.145 0.000 1.390 23 c CB -0.384 42.145 42.510 0.032 0.000 1.918 23 c HN 0.797 nan 8.230 nan 0.000 0.438 24 S N 3.980 119.713 115.700 0.055 0.000 2.452 24 S HA 0.741 5.177 4.470 -0.056 0.000 0.284 24 S C 0.539 175.149 174.600 0.016 0.000 1.171 24 S CA 0.459 58.682 58.200 0.037 0.000 1.064 24 S CB 0.542 63.762 63.200 0.034 0.000 0.967 24 S HN 1.099 nan 8.310 nan 0.000 0.484 25 G N 2.262 111.069 108.800 0.011 0.000 3.252 25 G HA2 0.613 4.540 3.960 -0.056 0.000 0.181 25 G HA3 0.613 4.540 3.960 -0.056 0.000 0.181 25 G C 0.366 175.266 174.900 -0.000 0.000 1.187 25 G CA 0.160 45.259 45.100 -0.003 0.000 0.886 25 G HN 1.125 nan 8.290 nan 0.000 0.615 26 S N -1.911 113.786 115.700 -0.005 0.000 3.352 26 S HA 0.055 4.491 4.470 -0.056 0.000 0.242 26 S C 1.377 175.977 174.600 -0.000 0.000 1.075 26 S CA 1.133 59.331 58.200 -0.002 0.000 1.026 26 S CB -0.431 62.764 63.200 -0.008 0.000 1.009 26 S HN 1.256 nan 8.310 nan 0.000 0.429 27 N N 3.160 121.850 118.700 -0.015 0.000 2.776 27 N HA -0.355 4.352 4.740 -0.056 0.000 0.168 27 N C 1.189 176.710 175.510 0.017 0.000 0.289 27 N CA 2.241 55.285 53.050 -0.011 0.000 1.789 27 N CB -1.968 36.490 38.487 -0.049 0.000 1.284 27 N HN 0.512 nan 8.380 nan 0.000 0.405 28 I N 2.338 122.911 120.570 0.005 0.000 2.315 28 I HA -0.158 3.979 4.170 -0.056 0.000 0.251 28 I C 2.782 178.915 176.117 0.028 0.000 1.125 28 I CA 1.851 63.161 61.300 0.017 0.000 1.392 28 I CB -0.944 37.064 38.000 0.013 0.000 1.065 28 I HN 0.649 nan 8.210 nan 0.000 0.424 29 G N 0.330 109.144 108.800 0.024 0.000 2.470 29 G HA2 -0.194 3.733 3.960 -0.056 0.000 0.220 29 G HA3 -0.194 3.733 3.960 -0.056 0.000 0.220 29 G C 1.357 176.277 174.900 0.032 0.000 1.121 29 G CA 0.697 45.812 45.100 0.026 0.000 0.766 29 G HN 0.370 nan 8.290 nan 0.000 0.553 30 N N -0.501 118.225 118.700 0.042 0.000 2.168 30 N HA 0.073 4.780 4.740 -0.056 0.000 0.216 30 N C -0.290 175.259 175.510 0.065 0.000 1.259 30 N CA -0.077 53.004 53.050 0.053 0.000 0.902 30 N CB 0.775 39.299 38.487 0.063 0.000 1.079 30 N HN 0.187 nan 8.380 nan 0.000 0.507 31 N N 0.425 119.168 118.700 0.072 0.000 2.321 31 N HA 0.402 5.108 4.740 -0.056 0.000 0.290 31 N C -0.668 174.878 175.510 0.060 0.000 1.212 31 N CA -0.357 52.741 53.050 0.080 0.000 0.767 31 N CB 2.276 40.848 38.487 0.142 0.000 1.494 31 N HN -0.149 nan 8.380 nan 0.000 0.479 32 M N 1.217 120.852 119.600 0.058 0.000 2.235 32 M HA 0.288 4.734 4.480 -0.056 0.000 0.351 32 M C -0.039 176.292 176.300 0.051 0.000 1.178 32 M CA -0.611 54.723 55.300 0.056 0.000 1.143 32 M CB 1.133 33.770 32.600 0.062 0.000 1.530 32 M HN 0.056 nan 8.290 nan 0.000 0.461 33 V N 2.033 121.975 119.914 0.045 0.000 2.567 33 V HA 0.444 4.530 4.120 -0.056 0.000 0.289 33 V C 0.176 176.288 176.094 0.029 0.000 1.049 33 V CA -0.473 61.824 62.300 -0.006 0.000 0.969 33 V CB 1.482 33.282 31.823 -0.039 0.000 0.995 33 V HN 1.018 nan 8.190 nan 0.000 0.471 34 S N 2.575 118.246 115.700 -0.048 0.000 2.566 34 S HA 0.795 5.232 4.470 -0.056 0.000 0.298 34 S C -1.533 172.955 174.600 -0.187 0.000 1.083 34 S CA -0.782 57.411 58.200 -0.012 0.000 0.978 34 S CB 1.533 64.759 63.200 0.043 0.000 1.073 34 S HN 0.551 nan 8.310 nan 0.000 0.491 35 W N 0.342 121.480 121.300 -0.271 0.000 2.864 35 W HA 0.709 5.333 4.660 -0.059 0.000 0.343 35 W C -1.440 174.754 176.519 -0.542 0.000 1.109 35 W CA -0.592 56.655 57.345 -0.163 0.000 1.192 35 W CB 1.373 30.849 29.460 0.026 0.000 1.426 35 W HN 0.688 nan 8.180 nan 0.000 0.529 36 Y N 0.493 121.077 120.300 0.473 0.000 2.545 36 Y HA 0.420 4.934 4.550 -0.060 0.000 0.348 36 Y C -0.325 175.695 175.900 0.201 0.000 1.002 36 Y CA -1.537 56.737 58.100 0.291 0.000 1.039 36 Y CB 2.111 40.719 38.460 0.246 0.000 1.271 36 Y HN 0.300 nan 8.280 nan 0.000 0.467 37 Q N 2.391 122.253 119.800 0.105 0.000 2.331 37 Q HA 0.412 4.718 4.340 -0.056 0.000 0.267 37 Q C -1.607 174.257 176.000 -0.227 0.000 1.006 37 Q CA -0.799 54.813 55.803 -0.319 0.000 0.818 37 Q CB 1.921 30.444 28.738 -0.360 0.000 1.276 37 Q HN 0.826 nan 8.270 nan 0.000 0.450 38 Q N 3.382 122.996 119.800 -0.310 0.000 2.292 38 Q HA 0.275 4.582 4.340 -0.056 0.000 0.270 38 Q C -1.496 174.365 176.000 -0.232 0.000 1.024 38 Q CA -0.679 55.033 55.803 -0.151 0.000 0.768 38 Q CB 1.200 29.978 28.738 0.066 0.000 1.250 38 Q HN 0.685 nan 8.270 nan 0.000 0.447 39 H N 4.920 123.981 119.070 -0.014 0.000 2.604 39 H HA 0.253 4.827 4.556 0.030 0.000 0.306 39 H C -2.118 173.223 175.328 0.020 0.000 1.075 39 H CA -1.714 54.336 56.048 0.004 0.000 1.357 39 H CB 1.036 30.806 29.762 0.014 0.000 1.426 39 H HN 0.487 nan 8.280 nan 0.000 0.470 40 P HA -0.084 nan 4.420 nan 0.000 0.261 40 P C 0.962 178.313 177.300 0.085 0.000 1.173 40 P CA 1.152 64.308 63.100 0.094 0.000 0.760 40 P CB 0.634 32.390 31.700 0.093 0.000 0.783 41 G N 2.008 110.844 108.800 0.059 0.000 2.232 41 G HA2 -0.172 3.754 3.960 -0.056 0.000 0.226 41 G HA3 -0.172 3.754 3.960 -0.056 0.000 0.226 41 G C 0.185 175.108 174.900 0.039 0.000 0.996 41 G CA 0.293 45.419 45.100 0.044 0.000 0.626 41 G HN 0.922 nan 8.290 nan 0.000 0.509 42 T N -1.492 113.094 114.554 0.053 0.000 2.916 42 T HA 0.876 5.192 4.350 -0.056 0.000 0.292 42 T C 0.324 175.041 174.700 0.029 0.000 1.064 42 T CA 0.452 62.580 62.100 0.046 0.000 1.011 42 T CB 2.024 70.936 68.868 0.073 0.000 1.152 42 T HN 1.759 nan 8.240 nan 0.000 0.510 43 A N 1.706 124.536 122.820 0.017 0.000 2.425 43 A HA 0.606 4.893 4.320 -0.056 0.000 0.242 43 A C -2.269 175.320 177.584 0.008 0.000 1.077 43 A CA -1.160 50.873 52.037 -0.007 0.000 0.781 43 A CB -1.102 17.894 19.000 -0.005 0.000 1.020 43 A HN 0.723 nan 8.150 nan 0.000 0.494 44 P HA 0.198 nan 4.420 nan 0.000 0.269 44 P C -0.585 176.790 177.300 0.126 0.000 1.215 44 P CA 0.045 63.167 63.100 0.037 0.000 0.780 44 P CB 0.433 32.085 31.700 -0.079 0.000 0.898 45 K N 2.410 122.920 120.400 0.182 0.000 2.426 45 K HA 0.369 4.655 4.320 -0.056 0.000 0.254 45 K C -0.997 175.720 176.600 0.195 0.000 0.936 45 K CA -0.983 55.398 56.287 0.158 0.000 0.801 45 K CB 0.880 33.417 32.500 0.062 0.000 1.139 45 K HN 0.243 nan 8.250 nan 0.000 0.424 46 L N 5.756 127.082 121.223 0.171 0.000 2.534 46 L HA 0.074 4.380 4.340 -0.056 0.000 0.271 46 L C 0.028 176.865 176.870 -0.055 0.000 1.178 46 L CA 0.683 55.509 54.840 -0.022 0.000 0.907 46 L CB 0.299 42.380 42.059 0.037 0.000 1.164 46 L HN 0.887 nan 8.230 nan 0.000 0.482 47 L N 5.214 126.372 121.223 -0.109 0.000 2.445 47 L HA 0.315 4.621 4.340 -0.056 0.000 0.207 47 L C -0.019 176.852 176.870 0.002 0.000 1.053 47 L CA 0.054 54.845 54.840 -0.082 0.000 0.841 47 L CB 0.293 42.304 42.059 -0.079 0.000 1.074 47 L HN 0.466 nan 8.230 nan 0.000 0.479 48 I N -0.759 119.845 120.570 0.057 0.000 2.802 48 I HA 0.300 4.437 4.170 -0.056 0.000 0.298 48 I C -1.219 174.997 176.117 0.165 0.000 1.176 48 I CA -0.620 60.741 61.300 0.102 0.000 1.025 48 I CB 2.008 40.103 38.000 0.159 0.000 1.243 48 I HN -0.001 nan 8.210 nan 0.000 0.424 49 Y N 0.952 121.278 120.300 0.043 0.000 2.615 49 Y HA 0.563 5.079 4.550 -0.058 0.000 0.341 49 Y C 0.033 175.964 175.900 0.052 0.000 1.089 49 Y CA -1.267 56.852 58.100 0.032 0.000 1.049 49 Y CB 1.102 39.568 38.460 0.009 0.000 1.296 49 Y HN 0.692 nan 8.280 nan 0.000 0.470 50 E N 2.612 122.906 120.200 0.158 0.000 2.297 50 E HA -0.344 3.972 4.350 -0.056 0.000 0.228 50 E C -0.043 176.555 176.600 -0.003 0.000 1.213 50 E CA 0.859 57.298 56.400 0.066 0.000 0.712 50 E CB -1.162 28.578 29.700 0.066 0.000 1.202 50 E HN 0.833 nan 8.360 nan 0.000 0.376 51 N N -2.383 116.351 118.700 0.056 0.000 1.922 51 N HA -0.290 4.416 4.740 -0.056 0.000 0.219 51 N C 0.934 176.483 175.510 0.065 0.000 0.931 51 N CA 2.621 55.725 53.050 0.090 0.000 3.603 51 N CB -1.547 36.976 38.487 0.061 0.000 0.737 51 N HN 0.564 nan 8.380 nan 0.000 0.353 52 S N -1.624 114.050 115.700 -0.042 0.000 2.820 52 S HA 0.276 4.713 4.470 -0.056 0.000 0.265 52 S C 0.020 174.516 174.600 -0.174 0.000 1.043 52 S CA -0.491 57.664 58.200 -0.075 0.000 1.245 52 S CB 1.251 64.420 63.200 -0.052 0.000 1.187 52 S HN 0.235 nan 8.310 nan 0.000 0.673 53 K N 1.802 121.982 120.400 -0.366 0.000 2.249 53 K HA 0.404 4.691 4.320 -0.056 0.000 0.280 53 K C -0.299 175.992 176.600 -0.514 0.000 1.033 53 K CA -0.337 55.605 56.287 -0.575 0.000 0.946 53 K CB 1.026 32.875 32.500 -1.084 0.000 1.005 53 K HN 0.168 nan 8.250 nan 0.000 0.469 54 R N 3.809 124.181 120.500 -0.215 0.000 2.295 54 R HA 0.269 4.576 4.340 -0.056 0.000 0.324 54 R C -2.281 174.105 176.300 0.143 0.000 0.968 54 R CA -1.694 54.397 56.100 -0.015 0.000 0.837 54 R CB 0.853 31.159 30.300 0.009 0.000 1.133 54 R HN 0.427 nan 8.270 nan 0.000 0.450 55 P HA 0.012 nan 4.420 nan 0.000 0.274 55 P C -0.693 176.677 177.300 0.117 0.000 1.246 55 P CA -0.401 62.845 63.100 0.244 0.000 0.795 55 P CB 1.102 32.908 31.700 0.176 0.000 1.006 56 S N -0.336 115.418 115.700 0.089 0.000 2.537 56 S HA 0.346 4.783 4.470 -0.056 0.000 0.286 56 S C 1.351 175.979 174.600 0.047 0.000 1.299 56 S CA 1.114 59.349 58.200 0.060 0.000 1.067 56 S CB -1.232 61.996 63.200 0.047 0.000 0.864 56 S HN 0.893 nan 8.310 nan 0.000 0.494 57 G N 3.986 112.812 108.800 0.044 0.000 2.259 57 G HA2 -0.177 3.750 3.960 -0.056 0.000 0.217 57 G HA3 -0.177 3.750 3.960 -0.056 0.000 0.217 57 G C 0.016 174.938 174.900 0.037 0.000 1.001 57 G CA -0.041 45.082 45.100 0.038 0.000 0.627 57 G HN 0.668 nan 8.290 nan 0.000 0.501 58 I N 3.803 124.393 120.570 0.033 0.000 2.325 58 I HA 0.324 4.461 4.170 -0.056 0.000 0.291 58 I C -1.572 174.601 176.117 0.094 0.000 1.019 58 I CA -2.858 58.451 61.300 0.014 0.000 1.302 58 I CB 0.552 38.529 38.000 -0.039 0.000 1.401 58 I HN 0.013 nan 8.210 nan 0.000 0.485 59 P HA 0.046 nan 4.420 nan 0.000 0.269 59 P C 0.121 177.547 177.300 0.211 0.000 1.209 59 P CA -0.131 63.085 63.100 0.193 0.000 0.776 59 P CB 0.751 32.586 31.700 0.226 0.000 0.876 60 D N 2.110 122.578 120.400 0.112 0.000 2.384 60 D HA -0.189 4.417 4.640 -0.056 0.000 0.222 60 D C 1.382 177.705 176.300 0.038 0.000 0.976 60 D CA 0.858 54.900 54.000 0.070 0.000 0.915 60 D CB -0.574 40.245 40.800 0.032 0.000 0.896 60 D HN 0.498 nan 8.370 nan 0.000 0.523 61 R N -0.558 119.953 120.500 0.019 0.000 2.323 61 R HA 0.093 4.399 4.340 -0.056 0.000 0.198 61 R C -0.321 175.817 176.300 -0.270 0.000 0.988 61 R CA -0.005 56.014 56.100 -0.134 0.000 1.041 61 R CB -0.518 29.665 30.300 -0.196 0.000 0.926 61 R HN 0.075 nan 8.270 nan 0.000 0.476 62 F N 1.782 121.696 119.950 -0.059 0.000 2.436 62 F HA 0.336 4.826 4.527 -0.061 0.000 0.340 62 F C 0.347 176.080 175.800 -0.112 0.000 1.113 62 F CA -0.473 57.472 58.000 -0.093 0.000 1.022 62 F CB 1.891 40.861 39.000 -0.050 0.000 1.128 62 F HN 0.051 nan 8.300 nan 0.000 0.466 63 S N 1.516 117.208 115.700 -0.013 0.000 2.618 63 S HA 0.969 5.405 4.470 -0.056 0.000 0.277 63 S C -0.718 173.789 174.600 -0.155 0.000 1.138 63 S CA -0.875 57.284 58.200 -0.067 0.000 0.844 63 S CB 1.928 65.080 63.200 -0.080 0.000 1.127 63 S HN 0.926 nan 8.310 nan 0.000 0.474 64 G N 0.146 108.875 108.800 -0.118 0.000 2.667 64 G HA2 0.721 4.648 3.960 -0.056 0.000 0.298 64 G HA3 0.721 4.648 3.960 -0.056 0.000 0.298 64 G C -0.946 173.939 174.900 -0.025 0.000 1.377 64 G CA -0.452 44.576 45.100 -0.120 0.000 0.964 64 G HN 1.577 nan 8.290 nan 0.000 0.493 65 S N 0.461 116.178 115.700 0.028 0.000 2.579 65 S HA 0.840 5.276 4.470 -0.056 0.000 0.272 65 S C -1.129 173.533 174.600 0.104 0.000 1.141 65 S CA -1.013 57.214 58.200 0.045 0.000 0.843 65 S CB 2.778 65.983 63.200 0.009 0.000 1.122 65 S HN 0.862 nan 8.310 nan 0.000 0.468 66 R N 0.613 121.161 120.500 0.080 0.000 2.673 66 R HA 0.724 5.031 4.340 -0.056 0.000 0.281 66 R C -1.820 174.513 176.300 0.056 0.000 0.991 66 R CA -0.314 55.838 56.100 0.088 0.000 0.896 66 R CB 1.964 32.315 30.300 0.085 0.000 1.201 66 R HN 0.852 nan 8.270 nan 0.000 0.457 67 S N 2.046 117.778 115.700 0.054 0.000 2.668 67 S HA 0.566 5.003 4.470 -0.056 0.000 0.277 67 S C 0.189 174.810 174.600 0.035 0.000 1.170 67 S CA 0.630 58.852 58.200 0.037 0.000 0.994 67 S CB 0.908 64.127 63.200 0.031 0.000 1.051 67 S HN 1.086 nan 8.310 nan 0.000 0.484 68 G N 3.771 112.588 108.800 0.028 0.000 2.602 68 G HA2 -0.322 3.604 3.960 -0.056 0.000 0.310 68 G HA3 -0.322 3.604 3.960 -0.056 0.000 0.310 68 G C 0.614 175.530 174.900 0.027 0.000 1.183 68 G CA 1.157 46.272 45.100 0.025 0.000 0.979 68 G HN 1.855 nan 8.290 nan 0.000 0.545 69 T N -1.541 113.028 114.554 0.026 0.000 3.266 69 T HA 0.654 4.970 4.350 -0.056 0.000 0.278 69 T C 0.293 175.011 174.700 0.031 0.000 1.010 69 T CA 1.009 63.124 62.100 0.025 0.000 0.909 69 T CB -0.044 68.834 68.868 0.017 0.000 1.122 69 T HN 1.877 nan 8.240 nan 0.000 0.536 70 S N 0.030 115.757 115.700 0.044 0.000 2.632 70 S HA 0.935 5.372 4.470 -0.056 0.000 0.289 70 S C -0.785 173.873 174.600 0.095 0.000 1.115 70 S CA -0.770 57.468 58.200 0.063 0.000 0.889 70 S CB 1.976 65.212 63.200 0.061 0.000 1.116 70 S HN 0.780 nan 8.310 nan 0.000 0.486 71 A N 0.786 123.697 122.820 0.153 0.000 2.527 71 A HA 0.936 5.222 4.320 -0.056 0.000 0.293 71 A C -0.686 177.113 177.584 0.358 0.000 1.117 71 A CA -0.878 51.312 52.037 0.255 0.000 0.723 71 A CB 1.617 20.798 19.000 0.302 0.000 1.313 71 A HN 0.943 nan 8.150 nan 0.000 0.411 72 T N 0.903 115.651 114.554 0.323 0.000 2.971 72 T HA 0.512 4.829 4.350 -0.056 0.000 0.304 72 T C -1.376 173.175 174.700 -0.247 0.000 1.038 72 T CA -0.278 61.888 62.100 0.111 0.000 1.007 72 T CB 1.289 70.165 68.868 0.012 0.000 1.055 72 T HN 0.784 nan 8.240 nan 0.000 0.451 73 L N 2.836 123.634 121.223 -0.708 0.000 2.296 73 L HA 0.835 5.141 4.340 -0.056 0.000 0.286 73 L C 0.133 176.687 176.870 -0.526 0.000 1.023 73 L CA 0.065 54.288 54.840 -1.028 0.000 0.812 73 L CB 0.930 41.938 42.059 -1.752 0.000 1.223 73 L HN 0.808 nan 8.230 nan 0.000 0.421 74 G N 5.976 114.549 108.800 -0.377 0.000 2.415 74 G HA2 0.676 4.602 3.960 -0.056 0.000 0.327 74 G HA3 0.676 4.602 3.960 -0.056 0.000 0.327 74 G C -1.160 173.555 174.900 -0.309 0.000 1.182 74 G CA -0.458 44.472 45.100 -0.283 0.000 0.924 74 G HN 0.592 nan 8.290 nan 0.000 0.470 75 I N 3.134 123.497 120.570 -0.346 0.000 2.468 75 I HA 0.314 4.451 4.170 -0.056 0.000 0.285 75 I C -0.731 175.171 176.117 -0.359 0.000 1.039 75 I CA -0.771 60.240 61.300 -0.482 0.000 1.074 75 I CB 1.907 39.572 38.000 -0.559 0.000 1.228 75 I HN 0.105 nan 8.210 nan 0.000 0.436 76 I N 3.971 124.333 120.570 -0.347 0.000 2.607 76 I HA 0.402 4.539 4.170 -0.056 0.000 0.305 76 I C 1.133 177.123 176.117 -0.212 0.000 0.995 76 I CA -0.464 60.700 61.300 -0.226 0.000 1.148 76 I CB 1.348 39.246 38.000 -0.169 0.000 1.323 76 I HN 0.845 nan 8.210 nan 0.000 0.461 77 G N 5.239 113.956 108.800 -0.139 0.000 2.350 77 G HA2 -0.237 3.690 3.960 -0.056 0.000 0.298 77 G HA3 -0.237 3.690 3.960 -0.056 0.000 0.298 77 G C 0.140 174.979 174.900 -0.102 0.000 1.037 77 G CA -0.251 44.789 45.100 -0.101 0.000 1.074 77 G HN 0.535 nan 8.290 nan 0.000 0.511 78 L N -0.516 120.646 121.223 -0.101 0.000 2.593 78 L HA 0.095 4.402 4.340 -0.056 0.000 0.287 78 L C 1.067 177.925 176.870 -0.019 0.000 1.243 78 L CA 0.874 55.670 54.840 -0.073 0.000 0.890 78 L CB 0.314 42.340 42.059 -0.056 0.000 1.134 78 L HN 0.527 nan 8.230 nan 0.000 0.502 79 Q N 1.124 120.934 119.800 0.017 0.000 2.413 79 Q HA 0.249 4.555 4.340 -0.056 0.000 0.276 79 Q C 0.665 176.714 176.000 0.082 0.000 1.099 79 Q CA -0.761 55.072 55.803 0.048 0.000 0.814 79 Q CB 2.098 30.873 28.738 0.062 0.000 1.379 79 Q HN 0.567 nan 8.270 nan 0.000 0.436 80 T N 0.588 115.190 114.554 0.080 0.000 2.737 80 T HA -0.178 4.139 4.350 -0.056 0.000 0.269 80 T C 1.585 176.363 174.700 0.131 0.000 1.040 80 T CA 1.756 63.915 62.100 0.099 0.000 1.142 80 T CB -0.362 68.554 68.868 0.081 0.000 0.861 80 T HN 0.895 nan 8.240 nan 0.000 0.456 81 G N 1.256 110.133 108.800 0.128 0.000 2.535 81 G HA2 -0.158 3.768 3.960 -0.056 0.000 0.218 81 G HA3 -0.158 3.768 3.960 -0.056 0.000 0.218 81 G C 1.077 176.152 174.900 0.293 0.000 1.122 81 G CA 0.529 45.724 45.100 0.159 0.000 0.769 81 G HN 0.424 nan 8.290 nan 0.000 0.549 82 D N 0.630 121.198 120.400 0.279 0.000 2.347 82 D HA 0.005 4.612 4.640 -0.056 0.000 0.215 82 D C 0.830 177.359 176.300 0.382 0.000 0.976 82 D CA 0.187 54.411 54.000 0.373 0.000 0.884 82 D CB 0.107 41.071 40.800 0.273 0.000 0.915 82 D HN 0.420 nan 8.370 nan 0.000 0.526 83 E N 0.687 121.065 120.200 0.297 0.000 2.415 83 E HA 0.328 4.644 4.350 -0.056 0.000 0.260 83 E C -0.048 176.697 176.600 0.241 0.000 1.016 83 E CA 0.024 56.576 56.400 0.253 0.000 0.924 83 E CB 0.765 30.585 29.700 0.201 0.000 0.961 83 E HN 0.121 nan 8.360 nan 0.000 0.459 84 A N 3.521 126.427 122.820 0.144 0.000 2.410 84 A HA 0.348 4.634 4.320 -0.056 0.000 0.300 84 A C -1.471 176.037 177.584 -0.125 0.000 1.077 84 A CA -0.869 51.106 52.037 -0.103 0.000 0.610 84 A CB 0.912 19.560 19.000 -0.586 0.000 1.371 84 A HN 0.513 nan 8.150 nan 0.000 0.510 85 E N -0.214 119.832 120.200 -0.257 0.000 2.175 85 E HA 0.651 4.967 4.350 -0.056 0.000 0.278 85 E C -1.918 174.436 176.600 -0.411 0.000 0.969 85 E CA 0.009 56.267 56.400 -0.237 0.000 0.796 85 E CB 0.636 30.213 29.700 -0.205 0.000 1.104 85 E HN 0.391 nan 8.360 nan 0.000 0.395 86 Y N 3.199 123.400 120.300 -0.165 0.000 2.377 86 Y HA 0.457 4.975 4.550 -0.054 0.000 0.339 86 Y C -0.894 175.002 175.900 -0.007 0.000 1.011 86 Y CA -0.528 57.601 58.100 0.049 0.000 1.093 86 Y CB 1.189 39.748 38.460 0.164 0.000 1.201 86 Y HN 0.458 nan 8.280 nan 0.000 0.455 87 Y N 1.357 121.937 120.300 0.466 0.000 2.462 87 Y HA 0.583 5.097 4.550 -0.060 0.000 0.346 87 Y C -0.076 175.991 175.900 0.280 0.000 0.976 87 Y CA -1.400 56.914 58.100 0.356 0.000 1.044 87 Y CB 1.528 40.162 38.460 0.290 0.000 1.230 87 Y HN 0.743 nan 8.280 nan 0.000 0.455 88 c N 0.662 119.269 118.600 0.011 0.000 2.399 88 c HA 1.051 5.588 4.570 -0.056 0.000 0.348 88 c C -0.100 173.892 174.090 -0.164 0.000 1.183 88 c CA -0.702 55.241 56.329 -0.644 0.000 2.023 88 c CB 0.616 42.281 42.510 -1.409 0.000 2.361 88 c HN 1.100 nan 8.230 nan 0.000 0.521 89 A N 1.040 123.722 122.820 -0.230 0.000 2.608 89 A HA 0.929 5.216 4.320 -0.056 0.000 0.292 89 A C -0.569 176.903 177.584 -0.185 0.000 1.066 89 A CA 0.154 52.045 52.037 -0.243 0.000 0.676 89 A CB 1.367 20.070 19.000 -0.495 0.000 1.277 89 A HN 1.790 nan 8.150 nan 0.000 0.413 90 T N -0.540 113.906 114.554 -0.181 0.000 2.663 90 T HA 0.452 4.768 4.350 -0.056 0.000 0.305 90 T C -2.009 172.697 174.700 0.011 0.000 1.660 90 T CA -0.361 61.711 62.100 -0.047 0.000 0.976 90 T CB 0.582 69.440 68.868 -0.017 0.000 1.705 90 T HN 1.250 nan 8.240 nan 0.000 0.494 91 W N 2.441 123.679 121.300 -0.102 0.000 2.315 91 W HA 0.555 5.181 4.660 -0.057 0.000 0.316 91 W C -0.805 175.675 176.519 -0.065 0.000 1.211 91 W CA -0.001 57.294 57.345 -0.084 0.000 1.201 91 W CB 1.040 30.465 29.460 -0.057 0.000 1.184 91 W HN 0.831 nan 8.180 nan 0.000 0.544 92 D N 1.860 121.882 120.400 -0.630 0.000 2.342 92 D HA 0.380 4.986 4.640 -0.056 0.000 0.243 92 D C 1.377 177.329 176.300 -0.580 0.000 1.019 92 D CA -0.243 53.489 54.000 -0.447 0.000 0.864 92 D CB 1.845 42.447 40.800 -0.329 0.000 1.315 92 D HN 0.477 nan 8.370 nan 0.000 0.468 93 G N 1.088 109.744 108.800 -0.239 0.000 2.516 93 G HA2 -0.284 3.643 3.960 -0.056 0.000 0.221 93 G HA3 -0.284 3.643 3.960 -0.056 0.000 0.221 93 G C 1.335 176.131 174.900 -0.173 0.000 1.107 93 G CA 1.322 46.345 45.100 -0.128 0.000 0.747 93 G HN 0.513 nan 8.290 nan 0.000 0.567 94 S N 0.416 115.965 115.700 -0.252 0.000 2.345 94 S HA 0.102 4.538 4.470 -0.056 0.000 0.219 94 S C 0.926 175.361 174.600 -0.275 0.000 1.031 94 S CA 0.956 59.030 58.200 -0.209 0.000 0.984 94 S CB -0.084 63.002 63.200 -0.189 0.000 0.874 94 S HN 1.094 nan 8.310 nan 0.000 0.451 95 R N -1.814 117.784 120.500 -1.503 0.000 4.999 95 R HA -0.077 4.229 4.340 -0.056 0.000 0.189 95 R C -1.648 174.180 176.300 -0.788 0.000 0.821 95 R CA -0.002 55.572 56.100 -0.875 0.000 0.929 95 R CB -1.769 28.307 30.300 -0.374 0.000 1.391 95 R HN 0.105 nan 8.270 nan 0.000 0.510 96 T N 1.432 115.853 114.554 -0.221 0.000 2.856 96 T HA 0.533 4.850 4.350 -0.056 0.000 0.292 96 T C 0.157 174.705 174.700 -0.253 0.000 0.980 96 T CA -0.046 61.974 62.100 -0.134 0.000 1.091 96 T CB 1.172 70.001 68.868 -0.066 0.000 0.936 96 T HN 0.709 nan 8.240 nan 0.000 0.503 97 V N 0.872 120.606 119.914 -0.299 0.000 2.680 97 V HA 0.817 4.903 4.120 -0.056 0.000 0.309 97 V C -1.111 174.803 176.094 -0.301 0.000 1.052 97 V CA -1.209 60.963 62.300 -0.214 0.000 0.908 97 V CB 1.321 33.057 31.823 -0.144 0.000 1.001 97 V HN 0.696 nan 8.190 nan 0.000 0.431 98 F N 1.501 121.412 119.950 -0.066 0.000 2.492 98 F HA 0.834 5.328 4.527 -0.055 0.000 0.327 98 F C 1.183 176.988 175.800 0.010 0.000 1.079 98 F CA -0.021 57.952 58.000 -0.044 0.000 0.967 98 F CB 2.065 41.001 39.000 -0.106 0.000 1.169 98 F HN 0.909 nan 8.300 nan 0.000 0.472 99 G N 0.257 109.206 108.800 0.249 0.000 2.634 99 G HA2 0.363 4.290 3.960 -0.056 0.000 0.255 99 G HA3 0.363 4.290 3.960 -0.056 0.000 0.255 99 G C 0.993 176.056 174.900 0.272 0.000 1.205 99 G CA -0.255 44.950 45.100 0.175 0.000 0.884 99 G HN 0.946 nan 8.290 nan 0.000 0.549 100 G N -1.176 107.730 108.800 0.177 0.000 2.625 100 G HA2 0.449 4.376 3.960 -0.056 0.000 0.214 100 G HA3 0.449 4.376 3.960 -0.056 0.000 0.214 100 G C 1.003 175.996 174.900 0.154 0.000 1.132 100 G CA 0.975 46.180 45.100 0.175 0.000 0.782 100 G HN 1.992 nan 8.290 nan 0.000 0.538 101 G N -1.821 107.002 108.800 0.039 0.000 2.785 101 G HA2 0.138 4.065 3.960 -0.056 0.000 0.686 101 G HA3 0.138 4.065 3.960 -0.056 0.000 0.686 101 G C -0.547 174.237 174.900 -0.193 0.000 1.155 101 G CA -0.382 44.459 45.100 -0.431 0.000 0.760 101 G HN 0.576 nan 8.290 nan 0.000 0.624 102 T N 2.258 116.724 114.554 -0.147 0.000 2.812 102 T HA 0.545 4.861 4.350 -0.056 0.000 0.282 102 T C 0.289 174.996 174.700 0.010 0.000 0.990 102 T CA -0.594 61.499 62.100 -0.012 0.000 0.960 102 T CB 1.719 70.635 68.868 0.081 0.000 0.948 102 T HN 0.709 nan 8.240 nan 0.000 0.438 103 K N 3.306 123.700 120.400 -0.009 0.000 2.248 103 K HA 0.450 4.737 4.320 -0.056 0.000 0.281 103 K C -0.798 175.823 176.600 0.036 0.000 1.054 103 K CA -0.767 55.525 56.287 0.009 0.000 0.903 103 K CB 0.444 32.922 32.500 -0.037 0.000 1.077 103 K HN 0.343 nan 8.250 nan 0.000 0.474 104 L N 4.525 125.823 121.223 0.124 0.000 2.264 104 L HA 0.365 4.672 4.340 -0.056 0.000 0.289 104 L C -0.466 176.441 176.870 0.062 0.000 1.044 104 L CA 0.473 55.366 54.840 0.089 0.000 0.807 104 L CB 1.440 43.596 42.059 0.162 0.000 1.192 104 L HN 0.719 nan 8.230 nan 0.000 0.425 105 T N 4.408 118.958 114.554 -0.007 0.000 2.769 105 T HA 0.624 4.941 4.350 -0.056 0.000 0.258 105 T C -0.768 173.947 174.700 0.025 0.000 1.008 105 T CA -0.578 61.514 62.100 -0.014 0.000 1.021 105 T CB 0.723 69.499 68.868 -0.154 0.000 1.788 105 T HN 0.455 nan 8.240 nan 0.000 0.577 106 L N 1.720 123.033 121.223 0.150 0.000 2.404 106 L HA 0.439 4.746 4.340 -0.056 0.000 0.272 106 L C 0.212 177.194 176.870 0.188 0.000 0.980 106 L CA -0.558 54.428 54.840 0.243 0.000 0.836 106 L CB 1.925 44.088 42.059 0.174 0.000 1.238 106 L HN 0.751 nan 8.230 nan 0.000 0.408 107 S N 0.963 116.783 115.700 0.199 0.000 2.666 107 S HA 0.236 4.673 4.470 -0.056 0.000 0.239 107 S C -0.018 174.541 174.600 -0.069 0.000 1.031 107 S CA -0.402 57.829 58.200 0.051 0.000 1.015 107 S CB 0.355 63.586 63.200 0.052 0.000 0.981 107 S HN 0.725 nan 8.310 nan 0.000 0.547 108 Q N -0.574 119.151 119.800 -0.124 0.000 2.633 108 Q HA 0.567 4.874 4.340 -0.056 0.000 0.289 108 Q C -3.519 172.442 176.000 -0.065 0.000 0.940 108 Q CA -1.917 53.768 55.803 -0.197 0.000 0.785 108 Q CB -0.047 28.443 28.738 -0.415 0.000 1.467 108 Q HN -0.049 nan 8.270 nan 0.000 0.401 109 P HA 0.074 nan 4.420 nan 0.000 0.268 109 P C -1.043 176.377 177.300 0.201 0.000 1.205 109 P CA -0.029 63.121 63.100 0.083 0.000 0.771 109 P CB 0.471 32.197 31.700 0.044 0.000 0.858 110 K N 1.487 122.044 120.400 0.260 0.000 2.382 110 K HA 0.483 4.770 4.320 -0.056 0.000 0.275 110 K C -0.140 176.623 176.600 0.271 0.000 1.009 110 K CA -0.017 56.480 56.287 0.350 0.000 0.970 110 K CB 0.423 33.069 32.500 0.244 0.000 0.934 110 K HN 0.475 nan 8.250 nan 0.000 0.479 111 A N 1.526 124.532 122.820 0.309 0.000 2.398 111 A HA 0.619 4.905 4.320 -0.056 0.000 0.301 111 A C -0.813 176.802 177.584 0.051 0.000 1.041 111 A CA -0.791 51.346 52.037 0.168 0.000 0.711 111 A CB 1.487 20.569 19.000 0.136 0.000 1.240 111 A HN 0.726 nan 8.150 nan 0.000 0.420 112 A N 3.520 126.356 122.820 0.026 0.000 2.386 112 A HA 0.707 4.993 4.320 -0.056 0.000 0.248 112 A C -2.233 175.298 177.584 -0.089 0.000 1.082 112 A CA -1.212 50.785 52.037 -0.066 0.000 0.789 112 A CB -0.294 18.718 19.000 0.019 0.000 1.025 112 A HN 0.611 nan 8.150 nan 0.000 0.490 113 P HA 0.218 nan 4.420 nan 0.000 0.278 113 P C -0.562 176.728 177.300 -0.016 0.000 1.238 113 P CA -0.161 62.919 63.100 -0.035 0.000 0.794 113 P CB 1.131 32.697 31.700 -0.224 0.000 0.955 114 S N 1.001 116.721 115.700 0.034 0.000 2.525 114 S HA 0.400 4.837 4.470 -0.056 0.000 0.278 114 S C -0.015 174.576 174.600 -0.014 0.000 1.234 114 S CA -0.520 57.683 58.200 0.005 0.000 1.058 114 S CB 0.609 63.821 63.200 0.020 0.000 0.983 114 S HN 0.223 nan 8.310 nan 0.000 0.495 115 V N 3.304 123.186 119.914 -0.054 0.000 2.540 115 V HA 0.546 4.633 4.120 -0.056 0.000 0.302 115 V C -0.158 175.871 176.094 -0.109 0.000 1.035 115 V CA -0.601 61.647 62.300 -0.086 0.000 0.873 115 V CB 2.071 33.819 31.823 -0.126 0.000 0.992 115 V HN 0.867 nan 8.190 nan 0.000 0.428 116 T N 5.892 120.371 114.554 -0.126 0.000 2.841 116 T HA 0.627 4.943 4.350 -0.056 0.000 0.285 116 T C -1.019 173.520 174.700 -0.269 0.000 0.991 116 T CA -0.284 61.683 62.100 -0.222 0.000 0.966 116 T CB 1.394 70.140 68.868 -0.203 0.000 0.962 116 T HN 0.437 nan 8.240 nan 0.000 0.438 117 L N 4.157 125.174 121.223 -0.344 0.000 2.356 117 L HA 0.783 5.089 4.340 -0.056 0.000 0.277 117 L C -1.838 174.837 176.870 -0.326 0.000 0.996 117 L CA -0.637 54.068 54.840 -0.225 0.000 0.822 117 L CB 0.689 42.681 42.059 -0.112 0.000 1.256 117 L HN 0.503 nan 8.230 nan 0.000 0.413 118 F N 6.176 126.131 119.950 0.008 0.000 2.469 118 F HA 0.715 5.208 4.527 -0.056 0.000 0.332 118 F C -1.969 173.800 175.800 -0.052 0.000 1.103 118 F CA -1.636 56.359 58.000 -0.009 0.000 0.979 118 F CB 1.571 40.553 39.000 -0.029 0.000 1.137 118 F HN 0.429 nan 8.300 nan 0.000 0.463 119 P HA 0.319 nan 4.420 nan 0.000 0.279 119 P C -2.810 174.317 177.300 -0.288 0.000 1.276 119 P CA -1.937 61.062 63.100 -0.169 0.000 0.801 119 P CB 0.396 32.130 31.700 0.057 0.000 1.127 120 P HA 0.050 nan 4.420 nan 0.000 0.268 120 P C 0.193 177.360 177.300 -0.222 0.000 1.205 120 P CA 0.281 63.099 63.100 -0.470 0.000 0.771 120 P CB 0.117 31.373 31.700 -0.739 0.000 0.858 121 S N 0.636 116.257 115.700 -0.133 0.000 2.603 121 S HA 0.116 4.552 4.470 -0.056 0.000 0.268 121 S C 1.421 176.003 174.600 -0.031 0.000 1.317 121 S CA 0.117 58.281 58.200 -0.060 0.000 1.012 121 S CB 0.503 63.665 63.200 -0.063 0.000 0.926 121 S HN 0.476 nan 8.310 nan 0.000 0.539 122 S N 0.992 116.697 115.700 0.008 0.000 2.399 122 S HA -0.152 4.285 4.470 -0.056 0.000 0.231 122 S C 1.312 175.917 174.600 0.009 0.000 1.022 122 S CA 1.119 59.335 58.200 0.028 0.000 0.983 122 S CB -0.734 62.489 63.200 0.040 0.000 0.803 122 S HN 0.785 nan 8.310 nan 0.000 0.480 123 E N 1.660 121.856 120.200 -0.007 0.000 2.047 123 E HA -0.085 4.231 4.350 -0.056 0.000 0.191 123 E C 2.081 178.668 176.600 -0.021 0.000 0.987 123 E CA 1.381 57.773 56.400 -0.013 0.000 0.799 123 E CB -0.314 29.374 29.700 -0.021 0.000 0.752 123 E HN 0.815 nan 8.360 nan 0.000 0.449 124 E N 0.421 120.598 120.200 -0.037 0.000 2.106 124 E HA -0.166 4.150 4.350 -0.056 0.000 0.192 124 E C 1.902 178.480 176.600 -0.037 0.000 0.984 124 E CA 0.718 57.090 56.400 -0.047 0.000 0.806 124 E CB -0.066 29.588 29.700 -0.076 0.000 0.750 124 E HN 0.216 nan 8.360 nan 0.000 0.458 125 L N 1.017 122.224 121.223 -0.027 0.000 2.131 125 L HA -0.215 4.091 4.340 -0.056 0.000 0.210 125 L C 2.814 179.693 176.870 0.016 0.000 1.092 125 L CA 1.569 56.412 54.840 0.004 0.000 0.759 125 L CB -0.519 41.567 42.059 0.044 0.000 0.903 125 L HN 0.342 nan 8.230 nan 0.000 0.435 126 Q N 0.129 119.935 119.800 0.010 0.000 2.436 126 Q HA -0.071 4.236 4.340 -0.056 0.000 0.209 126 Q C 1.660 177.662 176.000 0.003 0.000 0.965 126 Q CA 1.126 56.936 55.803 0.011 0.000 0.910 126 Q CB -0.046 28.697 28.738 0.009 0.000 0.980 126 Q HN 0.393 nan 8.270 nan 0.000 0.491 127 A N 0.960 123.777 122.820 -0.005 0.000 2.379 127 A HA 0.135 4.422 4.320 -0.056 0.000 0.236 127 A C 0.340 177.919 177.584 -0.008 0.000 1.272 127 A CA 0.169 52.200 52.037 -0.010 0.000 0.886 127 A CB -0.324 18.665 19.000 -0.018 0.000 0.962 127 A HN 0.586 nan 8.150 nan 0.000 0.504 128 N N -1.084 117.615 118.700 -0.001 0.000 2.747 128 N HA -0.130 4.577 4.740 -0.056 0.000 0.249 128 N C -0.679 174.828 175.510 -0.006 0.000 1.107 128 N CA 1.117 54.170 53.050 0.005 0.000 0.707 128 N CB -0.650 37.841 38.487 0.006 0.000 1.054 128 N HN 0.429 nan 8.380 nan 0.000 0.555 129 K N -0.413 119.974 120.400 -0.021 0.000 2.433 129 K HA 0.918 5.204 4.320 -0.056 0.000 0.252 129 K C -0.975 175.581 176.600 -0.073 0.000 1.015 129 K CA -0.383 55.879 56.287 -0.043 0.000 0.860 129 K CB 2.009 34.479 32.500 -0.050 0.000 1.359 129 K HN 0.120 nan 8.250 nan 0.000 0.452 130 A N 0.752 123.505 122.820 -0.112 0.000 2.480 130 A HA 0.581 4.867 4.320 -0.056 0.000 0.289 130 A C -1.241 176.202 177.584 -0.236 0.000 1.044 130 A CA -0.529 51.384 52.037 -0.208 0.000 0.761 130 A CB 1.205 20.075 19.000 -0.218 0.000 1.289 130 A HN 0.448 nan 8.150 nan 0.000 0.401 131 T N 2.838 117.238 114.554 -0.256 0.000 2.879 131 T HA 0.541 4.858 4.350 -0.056 0.000 0.290 131 T C -0.896 173.656 174.700 -0.246 0.000 0.993 131 T CA -0.355 61.624 62.100 -0.201 0.000 0.975 131 T CB 0.910 69.744 68.868 -0.058 0.000 0.981 131 T HN 0.395 nan 8.240 nan 0.000 0.439 132 L N 3.480 124.529 121.223 -0.289 0.000 2.275 132 L HA 0.545 4.852 4.340 -0.056 0.000 0.288 132 L C -0.222 176.630 176.870 -0.030 0.000 1.046 132 L CA -0.424 54.297 54.840 -0.197 0.000 0.805 132 L CB 1.382 43.291 42.059 -0.250 0.000 1.193 132 L HN 0.425 nan 8.230 nan 0.000 0.426 133 V N 2.620 122.568 119.914 0.056 0.000 2.357 133 V HA 0.298 4.385 4.120 -0.056 0.000 0.284 133 V C -0.351 175.788 176.094 0.076 0.000 1.018 133 V CA -0.588 61.684 62.300 -0.046 0.000 0.841 133 V CB 1.562 33.367 31.823 -0.030 0.000 0.991 133 V HN 0.867 nan 8.190 nan 0.000 0.437 134 c N 7.824 126.443 118.600 0.032 0.000 2.264 134 c HA 0.626 5.163 4.570 -0.056 0.000 0.322 134 c C -0.162 173.893 174.090 -0.058 0.000 1.210 134 c CA -0.642 55.677 56.329 -0.017 0.000 1.539 134 c CB -0.965 41.478 42.510 -0.112 0.000 2.167 134 c HN 0.836 nan 8.230 nan 0.000 0.463 135 L N 7.429 128.637 121.223 -0.025 0.000 2.275 135 L HA 0.590 4.897 4.340 -0.056 0.000 0.288 135 L C -0.248 176.633 176.870 0.018 0.000 1.046 135 L CA -0.249 54.603 54.840 0.020 0.000 0.805 135 L CB 1.053 43.160 42.059 0.080 0.000 1.193 135 L HN 0.526 nan 8.230 nan 0.000 0.426 136 I N 2.858 123.470 120.570 0.069 0.000 2.389 136 I HA 0.485 4.621 4.170 -0.056 0.000 0.288 136 I C -0.028 176.263 176.117 0.290 0.000 0.999 136 I CA -0.105 61.258 61.300 0.104 0.000 1.129 136 I CB 1.866 39.872 38.000 0.011 0.000 1.288 136 I HN 0.676 nan 8.210 nan 0.000 0.444 137 S N 2.428 118.292 115.700 0.273 0.000 2.685 137 S HA 0.483 4.920 4.470 -0.056 0.000 0.282 137 S C -0.547 174.192 174.600 0.232 0.000 1.159 137 S CA -0.798 57.553 58.200 0.252 0.000 0.833 137 S CB 1.948 65.215 63.200 0.111 0.000 1.151 137 S HN 0.694 nan 8.310 nan 0.000 0.485 138 D N 0.228 120.666 120.400 0.063 0.000 2.751 138 D HA -0.135 4.472 4.640 -0.056 0.000 0.233 138 D C -0.425 175.931 176.300 0.094 0.000 1.149 138 D CA 1.405 55.422 54.000 0.029 0.000 0.682 138 D CB -1.732 39.091 40.800 0.037 0.000 1.068 138 D HN 0.562 nan 8.370 nan 0.000 0.429 139 F N -1.043 118.927 119.950 0.033 0.000 2.507 139 F HA 0.744 5.238 4.527 -0.055 0.000 0.327 139 F C -0.517 175.400 175.800 0.195 0.000 1.068 139 F CA -1.434 56.523 58.000 -0.071 0.000 0.965 139 F CB 1.393 40.196 39.000 -0.328 0.000 1.192 139 F HN -0.095 nan 8.300 nan 0.000 0.476 140 Y N 1.920 122.354 120.300 0.224 0.000 2.436 140 Y HA 0.487 5.001 4.550 -0.060 0.000 0.327 140 Y C -3.071 173.087 175.900 0.430 0.000 1.138 140 Y CA -2.453 55.829 58.100 0.303 0.000 1.042 140 Y CB 2.317 40.895 38.460 0.196 0.000 1.302 140 Y HN 0.441 nan 8.280 nan 0.000 0.439 141 P HA 0.135 nan 4.420 nan 0.000 0.270 141 P C -0.152 177.037 177.300 -0.186 0.000 1.227 141 P CA 0.330 62.982 63.100 -0.747 0.000 0.788 141 P CB 0.668 32.053 31.700 -0.525 0.000 0.926 142 G N 0.348 108.785 108.800 -0.604 0.000 3.213 142 G HA2 0.449 4.376 3.960 -0.056 0.000 0.263 142 G HA3 0.449 4.376 3.960 -0.056 0.000 0.263 142 G C -0.382 174.458 174.900 -0.101 0.000 0.829 142 G CA 0.128 44.822 45.100 -0.677 0.000 1.983 142 G HN 0.610 nan 8.290 nan 0.000 0.616 143 A N 0.388 123.321 122.820 0.188 0.000 2.465 143 A HA 0.766 5.052 4.320 -0.056 0.000 0.292 143 A C -0.634 176.980 177.584 0.051 0.000 1.041 143 A CA -0.368 51.716 52.037 0.078 0.000 0.718 143 A CB 1.562 20.534 19.000 -0.047 0.000 1.266 143 A HN 1.451 nan 8.150 nan 0.000 0.403 144 V N -1.131 118.756 119.914 -0.044 0.000 3.188 144 V HA 0.953 5.039 4.120 -0.056 0.000 0.305 144 V C -0.549 175.491 176.094 -0.090 0.000 1.232 144 V CA -0.668 61.548 62.300 -0.140 0.000 1.043 144 V CB 1.573 33.158 31.823 -0.396 0.000 1.068 144 V HN 0.860 nan 8.190 nan 0.000 0.439 145 T N 1.638 116.137 114.554 -0.091 0.000 2.812 145 T HA 0.707 5.023 4.350 -0.056 0.000 0.282 145 T C -0.672 173.981 174.700 -0.077 0.000 0.990 145 T CA -0.402 61.665 62.100 -0.056 0.000 0.960 145 T CB 1.545 70.388 68.868 -0.042 0.000 0.948 145 T HN 0.793 nan 8.240 nan 0.000 0.438 146 V N 2.462 122.346 119.914 -0.050 0.000 2.459 146 V HA 0.865 4.952 4.120 -0.056 0.000 0.295 146 V C -0.032 176.038 176.094 -0.040 0.000 1.029 146 V CA -0.815 61.429 62.300 -0.093 0.000 0.874 146 V CB 1.432 33.211 31.823 -0.074 0.000 0.985 146 V HN 1.082 nan 8.190 nan 0.000 0.438 147 A N 4.113 126.864 122.820 -0.116 0.000 2.371 147 A HA 0.849 5.135 4.320 -0.056 0.000 0.311 147 A C -1.680 175.854 177.584 -0.082 0.000 1.068 147 A CA -0.537 51.492 52.037 -0.013 0.000 0.744 147 A CB 1.024 20.017 19.000 -0.011 0.000 1.239 147 A HN 0.785 nan 8.150 nan 0.000 0.435 148 W N 1.792 123.108 121.300 0.026 0.000 2.606 148 W HA 0.620 5.246 4.660 -0.057 0.000 0.332 148 W C -0.097 176.442 176.519 0.034 0.000 1.052 148 W CA -0.355 57.019 57.345 0.049 0.000 1.223 148 W CB 1.898 31.408 29.460 0.083 0.000 1.383 148 W HN 0.374 nan 8.180 nan 0.000 0.524 149 K N 2.203 122.760 120.400 0.262 0.000 2.324 149 K HA 0.704 4.990 4.320 -0.056 0.000 0.253 149 K C -0.864 175.707 176.600 -0.049 0.000 0.932 149 K CA -0.956 55.384 56.287 0.089 0.000 0.799 149 K CB 1.952 34.467 32.500 0.026 0.000 1.154 149 K HN 0.495 nan 8.250 nan 0.000 0.425 150 A N 3.303 125.963 122.820 -0.266 0.000 2.280 150 A HA 0.475 4.762 4.320 -0.056 0.000 0.320 150 A C -0.008 177.342 177.584 -0.390 0.000 1.366 150 A CA -0.107 51.422 52.037 -0.848 0.000 0.938 150 A CB -0.025 18.405 19.000 -0.950 0.000 1.157 150 A HN 0.840 nan 8.150 nan 0.000 0.536 151 D N 1.193 121.408 120.400 -0.308 0.000 4.454 151 D HA -0.219 4.387 4.640 -0.056 0.000 0.140 151 D C 1.006 177.268 176.300 -0.063 0.000 0.720 151 D CA 2.093 56.038 54.000 -0.092 0.000 1.158 151 D CB -1.059 39.743 40.800 0.004 0.000 0.598 151 D HN 0.670 nan 8.370 nan 0.000 0.553 152 S N -0.360 115.319 115.700 -0.035 0.000 2.730 152 S HA 0.317 4.753 4.470 -0.056 0.000 0.244 152 S C -0.530 174.062 174.600 -0.014 0.000 1.022 152 S CA 0.279 58.466 58.200 -0.021 0.000 1.014 152 S CB 0.144 63.337 63.200 -0.012 0.000 0.963 152 S HN 0.329 nan 8.310 nan 0.000 0.540 153 S N 4.191 119.878 115.700 -0.022 0.000 2.489 153 S HA 0.535 4.972 4.470 -0.056 0.000 0.291 153 S C -2.707 171.894 174.600 0.001 0.000 1.151 153 S CA -1.121 57.077 58.200 -0.004 0.000 1.082 153 S CB 1.520 64.725 63.200 0.009 0.000 1.019 153 S HN 0.381 nan 8.310 nan 0.000 0.492 154 P HA 0.201 nan 4.420 nan 0.000 0.271 154 P C -0.931 176.407 177.300 0.062 0.000 1.218 154 P CA -0.224 62.906 63.100 0.050 0.000 0.780 154 P CB 0.830 32.557 31.700 0.045 0.000 0.901 155 V N 4.261 124.238 119.914 0.105 0.000 2.668 155 V HA 0.369 4.455 4.120 -0.056 0.000 0.304 155 V C 1.031 177.192 176.094 0.112 0.000 1.071 155 V CA -0.619 61.742 62.300 0.101 0.000 0.894 155 V CB 1.734 33.626 31.823 0.116 0.000 1.008 155 V HN 0.698 nan 8.190 nan 0.000 0.425 156 R N 5.363 125.907 120.500 0.072 0.000 2.257 156 R HA 0.604 4.911 4.340 -0.056 0.000 0.195 156 R C 0.850 177.167 176.300 0.029 0.000 0.921 156 R CA 0.519 56.658 56.100 0.065 0.000 1.069 156 R CB 0.189 30.524 30.300 0.057 0.000 1.115 156 R HN 0.786 nan 8.270 nan 0.000 0.571 157 A N 1.398 124.229 122.820 0.018 0.000 2.477 157 A HA 0.459 4.745 4.320 -0.056 0.000 0.246 157 A C 1.194 178.755 177.584 -0.038 0.000 1.078 157 A CA 0.542 52.578 52.037 -0.001 0.000 0.770 157 A CB -0.252 18.753 19.000 0.009 0.000 1.011 157 A HN 0.719 nan 8.150 nan 0.000 0.494 158 G N 0.889 109.659 108.800 -0.051 0.000 2.176 158 G HA2 -0.156 3.771 3.960 -0.056 0.000 0.253 158 G HA3 -0.156 3.771 3.960 -0.056 0.000 0.253 158 G C 0.129 174.945 174.900 -0.141 0.000 0.979 158 G CA 0.142 45.185 45.100 -0.094 0.000 0.641 158 G HN 1.417 nan 8.290 nan 0.000 0.530 159 V N 1.339 121.190 119.914 -0.105 0.000 2.407 159 V HA 0.602 4.688 4.120 -0.056 0.000 0.278 159 V C -0.122 175.983 176.094 0.019 0.000 1.037 159 V CA -0.519 61.726 62.300 -0.093 0.000 0.900 159 V CB 1.688 33.505 31.823 -0.009 0.000 0.983 159 V HN 0.281 nan 8.190 nan 0.000 0.459 160 E N 2.817 123.060 120.200 0.073 0.000 2.216 160 E HA 0.458 4.774 4.350 -0.056 0.000 0.260 160 E C -0.919 175.809 176.600 0.214 0.000 0.880 160 E CA -0.390 56.077 56.400 0.112 0.000 0.765 160 E CB 2.292 32.031 29.700 0.064 0.000 1.174 160 E HN 0.621 nan 8.360 nan 0.000 0.417 161 T N 1.760 116.425 114.554 0.185 0.000 2.824 161 T HA 0.350 4.667 4.350 -0.056 0.000 0.282 161 T C 0.318 175.120 174.700 0.169 0.000 0.993 161 T CA -0.694 61.531 62.100 0.207 0.000 0.967 161 T CB 1.368 70.344 68.868 0.181 0.000 0.960 161 T HN 0.473 nan 8.240 nan 0.000 0.441 162 T N 0.318 114.987 114.554 0.193 0.000 2.828 162 T HA 0.476 4.793 4.350 -0.056 0.000 0.290 162 T C 0.743 175.535 174.700 0.153 0.000 1.019 162 T CA -0.823 61.375 62.100 0.163 0.000 1.031 162 T CB 0.407 69.385 68.868 0.183 0.000 1.001 162 T HN 0.649 nan 8.240 nan 0.000 0.531 163 T N -0.065 114.571 114.554 0.137 0.000 2.899 163 T HA 0.455 4.772 4.350 -0.056 0.000 0.295 163 T C -2.376 172.437 174.700 0.189 0.000 1.033 163 T CA -1.541 60.644 62.100 0.141 0.000 1.084 163 T CB 0.240 69.177 68.868 0.115 0.000 0.979 163 T HN 0.650 nan 8.240 nan 0.000 0.532 164 P HA 0.237 nan 4.420 nan 0.000 0.271 164 P C -0.603 176.882 177.300 0.307 0.000 1.216 164 P CA -0.387 62.910 63.100 0.329 0.000 0.776 164 P CB 0.762 32.690 31.700 0.381 0.000 0.881 165 S N 1.234 117.098 115.700 0.273 0.000 2.513 165 S HA 0.434 4.870 4.470 -0.056 0.000 0.299 165 S C -0.366 174.223 174.600 -0.019 0.000 1.087 165 S CA -1.050 57.250 58.200 0.166 0.000 1.012 165 S CB 1.805 65.058 63.200 0.088 0.000 1.044 165 S HN 0.379 nan 8.310 nan 0.000 0.485 166 K N 1.585 121.859 120.400 -0.211 0.000 2.368 166 K HA 0.156 4.443 4.320 -0.056 0.000 0.282 166 K C 0.110 176.501 176.600 -0.347 0.000 1.035 166 K CA -0.080 55.823 56.287 -0.640 0.000 0.973 166 K CB 0.427 32.630 32.500 -0.495 0.000 0.957 166 K HN 0.683 nan 8.250 nan 0.000 0.474 167 Q N 0.694 120.271 119.800 -0.371 0.000 2.237 167 Q HA 0.050 4.357 4.340 -0.056 0.000 0.219 167 Q C 1.360 177.258 176.000 -0.169 0.000 0.999 167 Q CA -0.168 55.512 55.803 -0.205 0.000 0.959 167 Q CB 1.093 29.724 28.738 -0.177 0.000 1.173 167 Q HN 0.845 nan 8.270 nan 0.000 0.527 168 S N -0.339 115.296 115.700 -0.109 0.000 2.399 168 S HA -0.213 4.224 4.470 -0.056 0.000 0.231 168 S C 1.120 175.664 174.600 -0.095 0.000 1.022 168 S CA 1.697 59.845 58.200 -0.087 0.000 0.983 168 S CB -0.641 62.524 63.200 -0.058 0.000 0.803 168 S HN 0.819 nan 8.310 nan 0.000 0.480 169 N N 1.180 119.818 118.700 -0.103 0.000 2.370 169 N HA 0.035 4.742 4.740 -0.056 0.000 0.198 169 N C -0.098 175.332 175.510 -0.133 0.000 1.156 169 N CA 0.310 53.301 53.050 -0.099 0.000 0.839 169 N CB -0.301 38.138 38.487 -0.080 0.000 0.989 169 N HN 0.217 nan 8.380 nan 0.000 0.468 170 N N -0.548 118.047 118.700 -0.176 0.000 2.936 170 N HA -0.154 4.553 4.740 -0.056 0.000 0.236 170 N C -0.633 174.720 175.510 -0.261 0.000 0.930 170 N CA 1.114 54.032 53.050 -0.220 0.000 0.966 170 N CB -0.913 37.480 38.487 -0.158 0.000 1.090 170 N HN 0.563 nan 8.380 nan 0.000 0.592 171 K N -0.456 119.808 120.400 -0.227 0.000 2.488 171 K HA 0.460 4.746 4.320 -0.056 0.000 0.255 171 K C -0.273 176.088 176.600 -0.398 0.000 1.036 171 K CA -0.203 56.012 56.287 -0.119 0.000 0.990 171 K CB 0.404 32.861 32.500 -0.072 0.000 1.304 171 K HN -0.052 nan 8.250 nan 0.000 0.505 172 Y N -0.873 119.138 120.300 -0.481 0.000 2.562 172 Y HA 0.551 5.065 4.550 -0.061 0.000 0.343 172 Y C -0.291 175.043 175.900 -0.943 0.000 1.025 172 Y CA -0.901 56.753 58.100 -0.743 0.000 1.082 172 Y CB 2.176 40.085 38.460 -0.918 0.000 1.264 172 Y HN 0.580 nan 8.280 nan 0.000 0.478 173 A N 0.991 123.663 122.820 -0.247 0.000 2.454 173 A HA 1.007 5.294 4.320 -0.056 0.000 0.302 173 A C -1.339 176.437 177.584 0.320 0.000 1.079 173 A CA -0.181 51.915 52.037 0.098 0.000 0.731 173 A CB 1.440 20.476 19.000 0.060 0.000 1.299 173 A HN 1.109 nan 8.150 nan 0.000 0.413 174 A N 0.160 123.221 122.820 0.401 0.000 2.586 174 A HA 0.904 5.191 4.320 -0.056 0.000 0.290 174 A C -0.543 177.165 177.584 0.206 0.000 1.086 174 A CA 0.148 52.370 52.037 0.309 0.000 0.665 174 A CB 0.964 20.178 19.000 0.357 0.000 1.279 174 A HN 2.375 nan 8.150 nan 0.000 0.423 175 S N -0.399 115.408 115.700 0.180 0.000 2.541 175 S HA 0.833 5.269 4.470 -0.056 0.000 0.271 175 S C -0.755 173.937 174.600 0.153 0.000 1.133 175 S CA -0.330 57.938 58.200 0.113 0.000 0.876 175 S CB 1.635 64.899 63.200 0.106 0.000 1.105 175 S HN 1.748 nan 8.310 nan 0.000 0.470 176 S N 0.923 116.674 115.700 0.084 0.000 2.532 176 S HA 0.731 5.168 4.470 -0.056 0.000 0.299 176 S C -1.982 172.745 174.600 0.212 0.000 1.105 176 S CA -0.506 57.861 58.200 0.278 0.000 1.018 176 S CB 0.487 63.923 63.200 0.393 0.000 1.021 176 S HN 0.599 nan 8.310 nan 0.000 0.483 177 Y N 3.078 123.495 120.300 0.194 0.000 2.364 177 Y HA 0.633 5.149 4.550 -0.057 0.000 0.340 177 Y C -0.338 175.391 175.900 -0.284 0.000 0.975 177 Y CA -0.953 57.150 58.100 0.004 0.000 1.089 177 Y CB 1.625 40.071 38.460 -0.024 0.000 1.192 177 Y HN 0.532 nan 8.280 nan 0.000 0.454 178 L N 3.031 123.962 121.223 -0.487 0.000 2.316 178 L HA 0.601 4.907 4.340 -0.056 0.000 0.280 178 L C -0.672 175.943 176.870 -0.425 0.000 1.006 178 L CA -0.284 54.105 54.840 -0.752 0.000 0.836 178 L CB 1.129 42.274 42.059 -1.523 0.000 1.221 178 L HN 0.506 nan 8.230 nan 0.000 0.418 179 S N 6.228 121.766 115.700 -0.271 0.000 2.475 179 S HA 0.746 5.183 4.470 -0.056 0.000 0.281 179 S C -0.322 174.169 174.600 -0.182 0.000 1.198 179 S CA -0.422 57.664 58.200 -0.190 0.000 1.063 179 S CB 0.522 63.649 63.200 -0.121 0.000 0.972 179 S HN 0.557 nan 8.310 nan 0.000 0.486 180 L N 1.962 123.079 121.223 -0.176 0.000 2.327 180 L HA 0.605 4.911 4.340 -0.056 0.000 0.258 180 L C 0.487 177.329 176.870 -0.046 0.000 1.024 180 L CA -1.081 53.693 54.840 -0.110 0.000 0.825 180 L CB 2.183 44.143 42.059 -0.164 0.000 1.386 180 L HN 0.595 nan 8.230 nan 0.000 0.417 181 T N -3.228 111.339 114.554 0.021 0.000 2.899 181 T HA 0.300 4.616 4.350 -0.056 0.000 0.284 181 T C -2.158 172.597 174.700 0.092 0.000 1.004 181 T CA -1.737 60.388 62.100 0.042 0.000 1.043 181 T CB 1.530 70.432 68.868 0.055 0.000 1.013 181 T HN 0.296 nan 8.240 nan 0.000 0.518 182 P HA -0.153 nan 4.420 nan 0.000 0.218 182 P C 1.725 179.142 177.300 0.194 0.000 1.148 182 P CA 0.973 64.166 63.100 0.156 0.000 0.822 182 P CB 0.073 31.837 31.700 0.107 0.000 0.784 183 E N 0.198 120.478 120.200 0.134 0.000 2.106 183 E HA -0.216 4.100 4.350 -0.056 0.000 0.192 183 E C 1.853 178.551 176.600 0.164 0.000 0.984 183 E CA 1.247 57.717 56.400 0.117 0.000 0.806 183 E CB -1.032 28.714 29.700 0.077 0.000 0.750 183 E HN 0.366 nan 8.360 nan 0.000 0.458 184 Q N 0.058 119.989 119.800 0.219 0.000 2.079 184 Q HA -0.090 4.216 4.340 -0.056 0.000 0.200 184 Q C 1.989 178.307 176.000 0.529 0.000 0.974 184 Q CA 1.527 57.543 55.803 0.355 0.000 0.840 184 Q CB -0.348 28.575 28.738 0.309 0.000 0.898 184 Q HN 0.514 nan 8.270 nan 0.000 0.430 185 W N 1.775 123.175 121.300 0.166 0.000 2.335 185 W HA -0.226 4.401 4.660 -0.055 0.000 0.311 185 W C 1.174 177.824 176.519 0.219 0.000 1.213 185 W CA 1.232 58.653 57.345 0.128 0.000 1.274 185 W CB 0.071 29.521 29.460 -0.017 0.000 1.148 185 W HN 0.029 nan 8.180 nan 0.000 0.498 186 K N 0.162 120.564 120.400 0.003 0.000 2.366 186 K HA -0.034 4.253 4.320 -0.056 0.000 0.198 186 K C 1.861 178.401 176.600 -0.101 0.000 1.044 186 K CA 1.174 57.354 56.287 -0.178 0.000 0.973 186 K CB -0.145 32.331 32.500 -0.041 0.000 0.767 186 K HN -0.077 nan 8.250 nan 0.000 0.475 187 S N 0.042 115.740 115.700 -0.003 0.000 2.593 187 S HA 0.042 4.478 4.470 -0.056 0.000 0.217 187 S C -0.253 174.189 174.600 -0.264 0.000 0.966 187 S CA 0.185 58.321 58.200 -0.106 0.000 0.914 187 S CB -0.061 63.076 63.200 -0.105 0.000 0.776 187 S HN 0.298 nan 8.310 nan 0.000 0.523 188 H N -0.378 118.674 119.070 -0.031 0.000 2.621 188 H HA 0.439 4.961 4.556 -0.055 0.000 0.360 188 H C 0.861 176.110 175.328 -0.132 0.000 1.163 188 H CA -0.800 55.202 56.048 -0.078 0.000 1.194 188 H CB 1.007 30.695 29.762 -0.124 0.000 1.649 188 H HN -0.103 nan 8.280 nan 0.000 0.532 189 R N 0.639 121.135 120.500 -0.007 0.000 2.153 189 R HA 0.066 4.372 4.340 -0.056 0.000 0.218 189 R C -0.144 176.132 176.300 -0.041 0.000 1.072 189 R CA 0.997 57.068 56.100 -0.049 0.000 0.990 189 R CB 0.237 30.515 30.300 -0.037 0.000 0.889 189 R HN 0.642 nan 8.270 nan 0.000 0.452 190 S N -2.029 113.672 115.700 0.002 0.000 2.611 190 S HA 0.373 4.810 4.470 -0.056 0.000 0.270 190 S C -1.655 173.002 174.600 0.094 0.000 1.131 190 S CA -1.096 57.152 58.200 0.080 0.000 0.826 190 S CB 0.957 64.196 63.200 0.065 0.000 1.095 190 S HN 0.059 nan 8.310 nan 0.000 0.461 191 Y N 0.197 120.616 120.300 0.198 0.000 2.499 191 Y HA 0.771 5.288 4.550 -0.056 0.000 0.347 191 Y C 0.104 176.135 175.900 0.219 0.000 0.987 191 Y CA -0.354 57.891 58.100 0.241 0.000 1.044 191 Y CB 2.831 41.522 38.460 0.385 0.000 1.245 191 Y HN 0.886 nan 8.280 nan 0.000 0.461 192 S N 1.074 116.966 115.700 0.320 0.000 2.536 192 S HA 0.435 4.872 4.470 -0.056 0.000 0.287 192 S C -1.560 173.010 174.600 -0.049 0.000 1.101 192 S CA -0.671 57.602 58.200 0.122 0.000 0.950 192 S CB 1.597 64.814 63.200 0.029 0.000 1.056 192 S HN 0.725 nan 8.310 nan 0.000 0.481 193 c N 4.059 122.449 118.600 -0.350 0.000 2.271 193 c HA 0.550 5.086 4.570 -0.056 0.000 0.323 193 c C -0.680 173.117 174.090 -0.489 0.000 1.245 193 c CA -0.337 55.469 56.329 -0.872 0.000 1.548 193 c CB -0.758 41.097 42.510 -1.092 0.000 2.214 193 c HN 0.868 nan 8.230 nan 0.000 0.477 194 Q N 4.834 124.379 119.800 -0.424 0.000 2.348 194 Q HA 0.548 4.854 4.340 -0.056 0.000 0.265 194 Q C -0.993 174.860 176.000 -0.244 0.000 0.998 194 Q CA -0.540 55.111 55.803 -0.253 0.000 0.831 194 Q CB 2.206 30.849 28.738 -0.158 0.000 1.251 194 Q HN 0.618 nan 8.270 nan 0.000 0.456 195 V N 2.545 122.333 119.914 -0.210 0.000 2.347 195 V HA 0.317 4.403 4.120 -0.056 0.000 0.280 195 V C -0.044 175.970 176.094 -0.133 0.000 1.021 195 V CA -0.533 61.651 62.300 -0.194 0.000 0.847 195 V CB 1.504 33.188 31.823 -0.230 0.000 0.990 195 V HN 0.737 nan 8.190 nan 0.000 0.444 196 T N 4.977 119.466 114.554 -0.108 0.000 2.767 196 T HA 0.419 4.736 4.350 -0.056 0.000 0.284 196 T C -0.530 174.149 174.700 -0.034 0.000 0.973 196 T CA -0.169 61.893 62.100 -0.063 0.000 0.996 196 T CB 0.257 69.089 68.868 -0.060 0.000 0.927 196 T HN 0.748 nan 8.240 nan 0.000 0.456 197 H N 2.931 121.931 119.070 -0.117 0.000 2.877 197 H HA 0.156 4.678 4.556 -0.057 0.000 0.347 197 H C -0.364 174.930 175.328 -0.057 0.000 1.042 197 H CA -0.358 55.626 56.048 -0.107 0.000 1.276 197 H CB 0.981 30.666 29.762 -0.127 0.000 1.681 197 H HN 0.664 nan 8.280 nan 0.000 0.521 198 E N 3.503 123.443 120.200 -0.433 0.000 2.360 198 E HA -0.220 4.097 4.350 -0.056 0.000 0.238 198 E C 0.975 177.512 176.600 -0.106 0.000 1.186 198 E CA 1.194 57.431 56.400 -0.273 0.000 0.719 198 E CB -1.668 27.885 29.700 -0.245 0.000 1.236 198 E HN 1.137 nan 8.360 nan 0.000 0.386 199 G N -1.072 107.676 108.800 -0.087 0.000 2.212 199 G HA2 -0.361 3.566 3.960 -0.056 0.000 0.266 199 G HA3 -0.361 3.566 3.960 -0.056 0.000 0.266 199 G C 0.332 175.217 174.900 -0.026 0.000 0.978 199 G CA 0.639 45.711 45.100 -0.048 0.000 0.632 199 G HN 0.417 nan 8.290 nan 0.000 0.537 200 S N 0.564 116.259 115.700 -0.008 0.000 2.475 200 S HA 0.675 5.111 4.470 -0.056 0.000 0.298 200 S C 0.045 174.643 174.600 -0.003 0.000 1.119 200 S CA -0.107 58.096 58.200 0.004 0.000 1.085 200 S CB 1.870 65.087 63.200 0.028 0.000 1.028 200 S HN 0.379 nan 8.310 nan 0.000 0.489 201 T N 2.653 117.194 114.554 -0.021 0.000 2.758 201 T HA 0.455 4.771 4.350 -0.056 0.000 0.285 201 T C -0.464 174.207 174.700 -0.049 0.000 0.981 201 T CA -0.459 61.616 62.100 -0.042 0.000 0.965 201 T CB 0.937 69.775 68.868 -0.049 0.000 0.927 201 T HN 0.319 nan 8.240 nan 0.000 0.448 202 V N 4.776 124.648 119.914 -0.069 0.000 2.370 202 V HA 0.489 4.576 4.120 -0.056 0.000 0.283 202 V C 0.123 176.153 176.094 -0.107 0.000 1.023 202 V CA -0.766 61.488 62.300 -0.076 0.000 0.857 202 V CB 1.152 32.928 31.823 -0.078 0.000 0.985 202 V HN 0.967 nan 8.190 nan 0.000 0.443 203 E N 4.754 124.896 120.200 -0.097 0.000 2.336 203 E HA 0.773 5.090 4.350 -0.056 0.000 0.267 203 E C -1.461 175.077 176.600 -0.104 0.000 0.906 203 E CA -1.247 55.081 56.400 -0.120 0.000 0.781 203 E CB 2.713 32.352 29.700 -0.102 0.000 1.261 203 E HN 0.257 nan 8.360 nan 0.000 0.436 204 K N 0.970 121.296 120.400 -0.123 0.000 2.426 204 K HA 0.539 4.825 4.320 -0.056 0.000 0.251 204 K C -1.210 175.358 176.600 -0.053 0.000 0.941 204 K CA -0.826 55.406 56.287 -0.093 0.000 0.808 204 K CB 2.355 34.781 32.500 -0.123 0.000 1.265 204 K HN 0.722 nan 8.250 nan 0.000 0.432 205 T N 0.527 115.078 114.554 -0.006 0.000 2.893 205 T HA 0.593 4.910 4.350 -0.056 0.000 0.293 205 T C -0.592 174.170 174.700 0.102 0.000 1.027 205 T CA -0.765 61.373 62.100 0.062 0.000 0.988 205 T CB 1.682 70.580 68.868 0.050 0.000 1.043 205 T HN 0.375 nan 8.240 nan 0.000 0.461 206 V N -0.757 119.280 119.914 0.205 0.000 2.962 206 V HA 1.071 5.158 4.120 -0.056 0.000 0.313 206 V C -0.687 175.611 176.094 0.341 0.000 1.099 206 V CA -1.322 61.139 62.300 0.268 0.000 0.971 206 V CB 1.500 33.520 31.823 0.329 0.000 1.028 206 V HN 1.179 nan 8.190 nan 0.000 0.430 207 A N 2.891 125.879 122.820 0.280 0.000 2.435 207 A HA 0.957 5.243 4.320 -0.056 0.000 0.304 207 A C -1.862 175.724 177.584 0.005 0.000 1.064 207 A CA -1.504 50.578 52.037 0.075 0.000 0.727 207 A CB 1.796 20.809 19.000 0.021 0.000 1.284 207 A HN 0.712 nan 8.150 nan 0.000 0.415 208 P HA -0.053 nan 4.420 nan 0.000 0.219 208 P C 1.032 178.284 177.300 -0.080 0.000 1.150 208 P CA 1.200 64.018 63.100 -0.469 0.000 0.814 208 P CB -0.112 30.910 31.700 -1.130 0.000 0.787 209 T N 0.000 114.499 114.554 -0.091 0.000 3.816 209 T HA 0.000 4.317 4.350 -0.056 0.000 0.228 209 T CA 0.000 62.086 62.100 -0.024 0.000 1.349 209 T CB 0.000 68.850 68.868 -0.030 0.000 0.612 209 T HN 0.000 nan 8.240 nan 0.000 0.658