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 3lrs_1_E DATA FIRST_RESID 1 DATA SEQUENCE QEQLVESGGG VVQPGGSLRL ScLASGFTFH KYGMHWVRQA PGKGLEWVAL DATA SEQUENCE IDDGMRKYHS DSMWGRVTIS RDNSKNTLYL QLKVEDTAMF FcAREAGGPM DATA SEQUENCE DVWGKGTTVT VSSASTKGPS VFPLAPSSXX XXXXTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYIcNVNH DATA SEQUENCE KPSNTKVDKR VEP 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.055 176.000 0.092 0.000 1.003 1 Q CA 0.000 55.838 55.803 0.059 0.000 1.022 1 Q CB 0.000 28.763 28.738 0.041 0.000 1.108 2 E N 1.281 121.536 120.200 0.092 0.000 2.313 2 E HA 0.340 4.690 4.350 -0.000 0.000 0.276 2 E C -0.899 175.782 176.600 0.135 0.000 1.031 2 E CA -0.030 56.463 56.400 0.155 0.000 0.857 2 E CB 1.267 30.968 29.700 0.003 0.000 1.040 2 E HN 0.190 nan 8.360 nan 0.000 0.408 3 Q N 2.752 122.685 119.800 0.221 0.000 2.462 3 Q HA 0.570 4.910 4.340 -0.000 0.000 0.285 3 Q C -1.918 174.190 176.000 0.180 0.000 1.035 3 Q CA -0.710 55.185 55.803 0.154 0.000 0.799 3 Q CB 1.475 30.275 28.738 0.103 0.000 1.452 3 Q HN 0.511 nan 8.270 nan 0.000 0.404 4 L N 1.731 123.028 121.223 0.124 0.000 2.482 4 L HA 0.777 5.117 4.340 -0.000 0.000 0.263 4 L C -1.332 175.584 176.870 0.077 0.000 0.957 4 L CA -1.036 53.859 54.840 0.092 0.000 0.836 4 L CB 2.271 44.380 42.059 0.082 0.000 1.324 4 L HN 0.445 nan 8.230 nan 0.000 0.406 5 V N 1.290 121.233 119.914 0.048 0.000 2.668 5 V HA 0.596 4.715 4.120 -0.000 0.000 0.304 5 V C -1.161 174.970 176.094 0.063 0.000 1.071 5 V CA -0.094 62.242 62.300 0.061 0.000 0.894 5 V CB 2.290 34.141 31.823 0.047 0.000 1.008 5 V HN 0.812 nan 8.190 nan 0.000 0.425 6 E N 3.785 124.047 120.200 0.103 0.000 2.214 6 E HA 0.811 5.160 4.350 -0.000 0.000 0.274 6 E C -0.466 176.206 176.600 0.121 0.000 0.977 6 E CA -0.309 56.187 56.400 0.160 0.000 0.827 6 E CB 2.042 31.903 29.700 0.268 0.000 1.130 6 E HN 0.834 nan 8.360 nan 0.000 0.394 7 S N -0.067 115.706 115.700 0.122 0.000 2.740 7 S HA 0.783 5.253 4.470 -0.000 0.000 0.300 7 S C 0.636 175.275 174.600 0.065 0.000 1.147 7 S CA -0.445 57.802 58.200 0.079 0.000 0.871 7 S CB 1.694 64.931 63.200 0.062 0.000 1.173 7 S HN 0.809 nan 8.310 nan 0.000 0.510 8 G N -0.312 108.509 108.800 0.035 0.000 2.213 8 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.226 8 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.226 8 G C 0.483 175.370 174.900 -0.021 0.000 0.992 8 G CA -0.078 45.024 45.100 0.004 0.000 0.632 8 G HN 1.128 nan 8.290 nan 0.000 0.511 9 G N -0.212 108.585 108.800 -0.005 0.000 2.716 9 G HA2 0.704 4.664 3.960 -0.000 0.000 0.251 9 G HA3 0.704 4.664 3.960 -0.000 0.000 0.251 9 G C 0.744 175.651 174.900 0.013 0.000 1.224 9 G CA 1.251 46.350 45.100 -0.002 0.000 0.891 9 G HN 1.967 nan 8.290 nan 0.000 0.561 10 G N -2.599 106.218 108.800 0.028 0.000 2.361 10 G HA2 0.344 4.304 3.960 -0.000 0.000 0.331 10 G HA3 0.344 4.304 3.960 -0.000 0.000 0.331 10 G C -0.923 174.014 174.900 0.062 0.000 1.324 10 G CA -0.316 44.811 45.100 0.044 0.000 0.984 10 G HN 1.195 nan 8.290 nan 0.000 0.586 11 V N 0.211 120.178 119.914 0.089 0.000 2.637 11 V HA 0.551 4.671 4.120 -0.000 0.000 0.296 11 V C 0.972 177.106 176.094 0.066 0.000 1.046 11 V CA 0.516 62.889 62.300 0.121 0.000 1.066 11 V CB 0.592 32.531 31.823 0.194 0.000 0.968 11 V HN 1.751 nan 8.190 nan 0.000 0.483 12 V N 1.982 121.924 119.914 0.045 0.000 3.120 12 V HA 0.574 4.694 4.120 -0.000 0.000 0.303 12 V C -0.821 175.267 176.094 -0.009 0.000 1.238 12 V CA -1.058 61.247 62.300 0.009 0.000 1.008 12 V CB 1.833 33.650 31.823 -0.011 0.000 1.064 12 V HN 0.767 nan 8.190 nan 0.000 0.434 13 Q N 1.644 121.431 119.800 -0.022 0.000 2.260 13 Q HA 0.477 4.817 4.340 -0.000 0.000 0.242 13 Q C -2.534 173.444 176.000 -0.036 0.000 0.932 13 Q CA -1.737 54.043 55.803 -0.037 0.000 0.891 13 Q CB 1.506 30.222 28.738 -0.037 0.000 1.222 13 Q HN 0.577 nan 8.270 nan 0.000 0.453 14 P HA -0.033 nan 4.420 nan 0.000 0.268 14 P C 0.488 177.769 177.300 -0.032 0.000 1.205 14 P CA 0.886 63.965 63.100 -0.035 0.000 0.771 14 P CB 0.517 32.191 31.700 -0.043 0.000 0.858 15 G N 1.656 110.440 108.800 -0.027 0.000 2.320 15 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.242 15 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.242 15 G C 0.691 175.574 174.900 -0.029 0.000 1.033 15 G CA -0.044 45.040 45.100 -0.027 0.000 0.620 15 G HN 0.904 nan 8.290 nan 0.000 0.517 16 G N 0.293 109.075 108.800 -0.031 0.000 2.491 16 G HA2 0.472 4.432 3.960 -0.000 0.000 0.242 16 G HA3 0.472 4.432 3.960 -0.000 0.000 0.242 16 G C 0.235 175.110 174.900 -0.041 0.000 1.266 16 G CA 1.183 46.263 45.100 -0.034 0.000 0.844 16 G HN 1.111 nan 8.290 nan 0.000 0.571 17 S N -0.185 115.488 115.700 -0.045 0.000 2.554 17 S HA 0.579 5.049 4.470 -0.000 0.000 0.278 17 S C -0.663 173.895 174.600 -0.070 0.000 1.242 17 S CA -0.632 57.533 58.200 -0.057 0.000 1.051 17 S CB 0.944 64.112 63.200 -0.052 0.000 0.986 17 S HN 0.660 nan 8.310 nan 0.000 0.502 18 L N 4.616 125.781 121.223 -0.097 0.000 2.431 18 L HA 0.660 5.000 4.340 -0.000 0.000 0.266 18 L C -0.809 175.971 176.870 -0.150 0.000 0.978 18 L CA -0.377 54.391 54.840 -0.120 0.000 0.822 18 L CB 1.997 43.967 42.059 -0.149 0.000 1.310 18 L HN 0.767 nan 8.230 nan 0.000 0.409 19 R N 5.033 125.459 120.500 -0.123 0.000 2.409 19 R HA 0.698 5.038 4.340 -0.000 0.000 0.313 19 R C -1.622 174.626 176.300 -0.088 0.000 0.953 19 R CA -0.549 55.487 56.100 -0.107 0.000 0.849 19 R CB 0.921 31.185 30.300 -0.059 0.000 1.171 19 R HN 0.790 nan 8.270 nan 0.000 0.458 20 L N 2.437 123.561 121.223 -0.166 0.000 2.360 20 L HA 0.529 4.869 4.340 -0.000 0.000 0.271 20 L C -0.144 176.798 176.870 0.120 0.000 1.057 20 L CA -0.683 54.078 54.840 -0.133 0.000 0.803 20 L CB 2.019 43.789 42.059 -0.480 0.000 1.207 20 L HN 0.674 nan 8.230 nan 0.000 0.445 21 S N 0.120 115.946 115.700 0.211 0.000 2.570 21 S HA 0.487 4.957 4.470 -0.000 0.000 0.286 21 S C -1.312 173.422 174.600 0.222 0.000 1.099 21 S CA -0.567 57.754 58.200 0.202 0.000 0.913 21 S CB 2.154 65.441 63.200 0.146 0.000 1.085 21 S HN 0.678 nan 8.310 nan 0.000 0.480 22 c N 3.488 122.115 118.600 0.045 0.000 2.442 22 c HA 0.647 5.217 4.570 -0.000 0.000 0.335 22 c C -0.958 173.038 174.090 -0.158 0.000 1.134 22 c CA -0.625 55.687 56.329 -0.027 0.000 1.344 22 c CB -0.662 41.750 42.510 -0.163 0.000 1.956 22 c HN 0.850 nan 8.230 nan 0.000 0.438 23 L N 6.197 127.349 121.223 -0.117 0.000 2.281 23 L HA 0.722 5.062 4.340 -0.000 0.000 0.285 23 L C 0.374 177.146 176.870 -0.164 0.000 1.074 23 L CA 0.427 55.162 54.840 -0.175 0.000 0.817 23 L CB 1.067 43.064 42.059 -0.104 0.000 1.168 23 L HN 0.838 nan 8.230 nan 0.000 0.434 24 A N 4.004 126.646 122.820 -0.297 0.000 2.317 24 A HA 0.836 5.156 4.320 -0.000 0.000 0.327 24 A C -0.436 176.984 177.584 -0.274 0.000 1.178 24 A CA 0.003 51.903 52.037 -0.229 0.000 0.817 24 A CB 0.832 19.678 19.000 -0.257 0.000 1.189 24 A HN 0.856 nan 8.150 nan 0.000 0.489 25 S N 0.453 116.062 115.700 -0.151 0.000 2.579 25 S HA 0.768 5.238 4.470 -0.000 0.000 0.272 25 S C 0.432 175.033 174.600 0.002 0.000 1.141 25 S CA 0.076 58.201 58.200 -0.125 0.000 0.843 25 S CB 1.283 64.453 63.200 -0.050 0.000 1.122 25 S HN 2.583 nan 8.310 nan 0.000 0.468 26 G N 0.107 108.921 108.800 0.024 0.000 2.175 26 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.244 26 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.244 26 G C -0.220 174.858 174.900 0.298 0.000 0.982 26 G CA 0.528 45.721 45.100 0.154 0.000 0.641 26 G HN 1.954 nan 8.290 nan 0.000 0.527 27 F N -2.371 117.617 119.950 0.062 0.000 2.779 27 F HA 0.724 5.251 4.527 -0.000 0.000 0.316 27 F C -0.095 175.804 175.800 0.165 0.000 1.164 27 F CA -0.946 57.113 58.000 0.099 0.000 0.924 27 F CB 0.437 39.463 39.000 0.043 0.000 1.348 27 F HN -0.016 nan 8.300 nan 0.000 0.467 28 T N 3.089 117.832 114.554 0.315 0.000 2.978 28 T HA 0.075 4.425 4.350 -0.000 0.000 0.278 28 T C 0.746 175.562 174.700 0.194 0.000 0.945 28 T CA 0.048 62.242 62.100 0.158 0.000 1.070 28 T CB -0.669 68.226 68.868 0.046 0.000 0.948 28 T HN 0.575 nan 8.240 nan 0.000 0.617 29 F N 3.760 123.619 119.950 -0.151 0.000 2.115 29 F HA -0.269 4.258 4.527 -0.000 0.000 0.300 29 F C 2.439 178.317 175.800 0.131 0.000 1.092 29 F CA 1.852 59.781 58.000 -0.118 0.000 1.245 29 F CB -0.143 38.726 39.000 -0.218 0.000 0.995 29 F HN 0.789 nan 8.300 nan 0.000 0.481 30 H N -0.687 118.397 119.070 0.023 0.000 2.556 30 H HA 0.051 4.607 4.556 -0.000 0.000 0.268 30 H C 1.581 176.834 175.328 -0.125 0.000 0.996 30 H CA 0.877 56.868 56.048 -0.095 0.000 1.157 30 H CB -0.479 29.306 29.762 0.038 0.000 1.355 30 H HN 0.367 nan 8.280 nan 0.000 0.597 31 K N -0.088 120.028 120.400 -0.473 0.000 2.352 31 K HA 0.104 4.424 4.320 -0.000 0.000 0.194 31 K C -0.573 175.713 176.600 -0.523 0.000 1.038 31 K CA 0.016 55.973 56.287 -0.550 0.000 1.023 31 K CB 0.501 32.583 32.500 -0.697 0.000 0.840 31 K HN 0.154 nan 8.250 nan 0.000 0.519 32 Y N -0.295 119.903 120.300 -0.170 0.000 2.446 32 Y HA 0.413 4.963 4.550 -0.000 0.000 0.338 32 Y C 0.822 176.604 175.900 -0.195 0.000 1.055 32 Y CA -1.252 56.762 58.100 -0.143 0.000 1.101 32 Y CB 1.460 39.863 38.460 -0.095 0.000 1.221 32 Y HN -0.098 nan 8.280 nan 0.000 0.460 33 G N 2.692 111.490 108.800 -0.003 0.000 2.527 33 G HA2 0.442 4.402 3.960 -0.000 0.000 0.248 33 G HA3 0.442 4.402 3.960 -0.000 0.000 0.248 33 G C -0.628 174.198 174.900 -0.123 0.000 1.231 33 G CA -0.574 44.474 45.100 -0.086 0.000 0.838 33 G HN 0.355 nan 8.290 nan 0.000 0.570 34 M N 1.362 120.851 119.600 -0.184 0.000 2.395 34 M HA 0.349 4.828 4.480 -0.000 0.000 0.307 34 M C -0.614 175.527 176.300 -0.264 0.000 1.091 34 M CA -0.679 54.514 55.300 -0.180 0.000 0.919 34 M CB 2.020 34.553 32.600 -0.112 0.000 1.662 34 M HN 0.556 nan 8.290 nan 0.000 0.440 35 H N 0.098 119.080 119.070 -0.146 0.000 2.595 35 H HA 0.444 5.000 4.556 -0.000 0.000 0.346 35 H C -1.286 173.883 175.328 -0.264 0.000 1.181 35 H CA -0.191 55.808 56.048 -0.083 0.000 1.242 35 H CB 1.699 31.462 29.762 0.002 0.000 1.652 35 H HN 0.650 nan 8.280 nan 0.000 0.548 36 W N 0.720 122.070 121.300 0.084 0.000 2.632 36 W HA 0.472 5.132 4.660 -0.000 0.000 0.328 36 W C -0.864 175.683 176.519 0.047 0.000 1.044 36 W CA -0.490 56.908 57.345 0.089 0.000 1.225 36 W CB 1.693 31.215 29.460 0.103 0.000 1.396 36 W HN 0.127 nan 8.180 nan 0.000 0.499 37 V N 4.186 124.360 119.914 0.433 0.000 2.686 37 V HA 0.525 4.645 4.120 -0.000 0.000 0.306 37 V C -0.145 176.140 176.094 0.319 0.000 1.065 37 V CA -1.227 61.273 62.300 0.333 0.000 0.894 37 V CB 1.693 33.739 31.823 0.371 0.000 1.004 37 V HN 0.623 nan 8.190 nan 0.000 0.424 38 R N 3.372 123.901 120.500 0.049 0.000 2.797 38 R HA 0.846 5.186 4.340 -0.000 0.000 0.251 38 R C -0.856 175.432 176.300 -0.020 0.000 1.107 38 R CA -0.888 55.040 56.100 -0.288 0.000 1.084 38 R CB 1.987 31.769 30.300 -0.863 0.000 1.205 38 R HN 0.626 nan 8.270 nan 0.000 0.515 39 Q N 0.914 120.672 119.800 -0.070 0.000 2.759 39 Q HA 0.323 4.663 4.340 -0.000 0.000 0.225 39 Q C -1.453 174.559 176.000 0.019 0.000 0.823 39 Q CA -0.360 55.478 55.803 0.059 0.000 0.828 39 Q CB 1.866 30.745 28.738 0.235 0.000 1.425 39 Q HN 0.881 nan 8.270 nan 0.000 0.449 40 A N 4.095 126.921 122.820 0.009 0.000 2.492 40 A HA 0.377 4.697 4.320 -0.000 0.000 0.236 40 A C -2.250 175.366 177.584 0.054 0.000 1.078 40 A CA -0.622 51.434 52.037 0.031 0.000 0.773 40 A CB -0.278 18.743 19.000 0.035 0.000 1.023 40 A HN 0.513 nan 8.150 nan 0.000 0.504 41 P HA 0.248 nan 4.420 nan 0.000 0.263 41 P C 0.980 178.323 177.300 0.071 0.000 1.195 41 P CA 1.724 64.870 63.100 0.077 0.000 0.762 41 P CB 0.499 32.255 31.700 0.093 0.000 0.799 42 G N 1.822 110.665 108.800 0.071 0.000 2.189 42 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.267 42 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.267 42 G C 0.519 175.450 174.900 0.052 0.000 0.975 42 G CA 0.311 45.448 45.100 0.062 0.000 0.644 42 G HN 0.466 nan 8.290 nan 0.000 0.537 43 K N 0.299 120.730 120.400 0.052 0.000 2.720 43 K HA 0.686 5.006 4.320 -0.000 0.000 0.281 43 K C 0.928 177.553 176.600 0.042 0.000 1.019 43 K CA 0.127 56.441 56.287 0.044 0.000 1.088 43 K CB -0.038 32.488 32.500 0.043 0.000 1.449 43 K HN 0.404 nan 8.250 nan 0.000 0.542 44 G N 0.036 108.858 108.800 0.037 0.000 2.471 44 G HA2 0.526 4.486 3.960 -0.000 0.000 0.332 44 G HA3 0.526 4.486 3.960 -0.000 0.000 0.332 44 G C -0.374 174.554 174.900 0.045 0.000 1.176 44 G CA -0.813 44.305 45.100 0.030 0.000 0.949 44 G HN 0.270 nan 8.290 nan 0.000 0.488 45 L N 0.019 121.266 121.223 0.039 0.000 2.483 45 L HA 0.315 4.654 4.340 -0.000 0.000 0.276 45 L C 0.507 177.437 176.870 0.101 0.000 1.213 45 L CA 0.253 55.141 54.840 0.080 0.000 0.843 45 L CB 0.712 42.808 42.059 0.062 0.000 1.107 45 L HN 0.606 nan 8.230 nan 0.000 0.487 46 E N 1.824 122.102 120.200 0.130 0.000 2.278 46 E HA 0.147 4.497 4.350 -0.000 0.000 0.272 46 E C -1.564 175.165 176.600 0.214 0.000 0.890 46 E CA -0.809 55.677 56.400 0.142 0.000 0.770 46 E CB 1.183 30.929 29.700 0.076 0.000 1.212 46 E HN 0.454 nan 8.360 nan 0.000 0.415 47 W N 5.582 126.923 121.300 0.068 0.000 2.216 47 W HA 0.219 4.879 4.660 -0.000 0.000 0.326 47 W C -0.309 176.284 176.519 0.123 0.000 1.319 47 W CA 0.015 57.419 57.345 0.099 0.000 1.213 47 W CB 1.094 30.597 29.460 0.070 0.000 1.171 47 W HN 0.432 nan 8.180 nan 0.000 0.557 48 V N 4.654 124.280 119.914 -0.480 0.000 2.806 48 V HA 0.500 4.620 4.120 -0.000 0.000 0.239 48 V C 0.701 176.263 176.094 -0.886 0.000 1.113 48 V CA 0.883 62.923 62.300 -0.432 0.000 1.137 48 V CB -0.523 31.289 31.823 -0.018 0.000 0.865 48 V HN 0.757 nan 8.190 nan 0.000 0.482 49 A N -0.184 121.942 122.820 -1.157 0.000 2.569 49 A HA 0.693 5.012 4.320 -0.000 0.000 0.292 49 A C -2.301 175.167 177.584 -0.194 0.000 1.032 49 A CA -0.315 51.260 52.037 -0.770 0.000 0.669 49 A CB 1.404 20.283 19.000 -0.201 0.000 1.290 49 A HN 0.221 nan 8.150 nan 0.000 0.422 50 L N 1.311 122.590 121.223 0.093 0.000 2.401 50 L HA 0.948 5.288 4.340 -0.000 0.000 0.266 50 L C -0.790 176.137 176.870 0.096 0.000 0.991 50 L CA -0.408 54.501 54.840 0.114 0.000 0.818 50 L CB 1.646 43.868 42.059 0.271 0.000 1.321 50 L HN 1.026 nan 8.230 nan 0.000 0.413 51 I N 0.955 121.529 120.570 0.007 0.000 3.631 51 I HA 0.401 4.571 4.170 -0.000 0.000 0.294 51 I C -0.110 176.014 176.117 0.013 0.000 1.154 51 I CA -0.439 60.885 61.300 0.039 0.000 1.092 51 I CB 2.073 40.102 38.000 0.048 0.000 1.367 51 I HN 0.847 nan 8.210 nan 0.000 0.470 52 D N -0.087 120.287 120.400 -0.043 0.000 2.137 52 D HA -0.141 4.498 4.640 -0.000 0.000 0.202 52 D C 0.908 177.191 176.300 -0.029 0.000 0.970 52 D CA 1.168 55.121 54.000 -0.079 0.000 0.837 52 D CB -0.406 40.340 40.800 -0.089 0.000 0.981 52 D HN 0.587 nan 8.370 nan 0.000 0.475 53 D N -0.824 119.582 120.400 0.010 0.000 2.328 53 D HA 0.173 4.813 4.640 -0.000 0.000 0.221 53 D C 1.635 177.961 176.300 0.043 0.000 1.072 53 D CA 0.300 54.323 54.000 0.038 0.000 0.850 53 D CB -0.357 40.464 40.800 0.035 0.000 0.922 53 D HN 0.354 nan 8.370 nan 0.000 0.516 54 G N 0.702 109.525 108.800 0.038 0.000 2.203 54 G HA2 -0.371 3.588 3.960 -0.000 0.000 0.263 54 G HA3 -0.371 3.588 3.960 -0.000 0.000 0.263 54 G C 0.823 175.747 174.900 0.039 0.000 1.012 54 G CA 0.711 45.843 45.100 0.053 0.000 0.749 54 G HN 0.411 nan 8.290 nan 0.000 0.512 55 M N -1.243 118.372 119.600 0.025 0.000 2.509 55 M HA 0.176 4.656 4.480 -0.000 0.000 0.250 55 M C 1.382 177.673 176.300 -0.015 0.000 1.132 55 M CA 0.350 55.657 55.300 0.011 0.000 1.080 55 M CB 0.494 33.102 32.600 0.013 0.000 1.408 55 M HN 0.194 nan 8.290 nan 0.000 0.484 56 R N 1.251 121.739 120.500 -0.020 0.000 2.451 56 R HA 0.359 4.699 4.340 -0.000 0.000 0.307 56 R C -1.281 174.923 176.300 -0.161 0.000 0.965 56 R CA -0.231 55.819 56.100 -0.084 0.000 0.865 56 R CB 1.347 31.672 30.300 0.041 0.000 1.174 56 R HN 0.017 nan 8.270 nan 0.000 0.455 57 K N 3.069 123.241 120.400 -0.379 0.000 2.318 57 K HA 0.411 4.731 4.320 -0.000 0.000 0.249 57 K C -1.498 174.652 176.600 -0.750 0.000 0.942 57 K CA -0.741 55.312 56.287 -0.389 0.000 0.808 57 K CB 2.193 34.560 32.500 -0.221 0.000 1.189 57 K HN 0.382 nan 8.250 nan 0.000 0.428 58 Y N 0.565 120.735 120.300 -0.218 0.000 2.361 58 Y HA 0.295 4.845 4.550 -0.000 0.000 0.328 58 Y C -0.654 175.122 175.900 -0.207 0.000 1.044 58 Y CA -0.955 57.124 58.100 -0.035 0.000 1.085 58 Y CB 1.594 40.193 38.460 0.231 0.000 1.194 58 Y HN 0.592 nan 8.280 nan 0.000 0.438 59 H N -0.497 118.704 119.070 0.220 0.000 2.569 59 H HA 0.453 5.009 4.556 -0.000 0.000 0.357 59 H C -0.358 175.008 175.328 0.063 0.000 1.153 59 H CA -1.151 54.891 56.048 -0.011 0.000 1.193 59 H CB 1.896 31.644 29.762 -0.023 0.000 1.602 59 H HN 0.554 nan 8.280 nan 0.000 0.523 60 S N 0.850 116.540 115.700 -0.018 0.000 2.546 60 S HA -0.081 4.389 4.470 -0.000 0.000 0.290 60 S C 0.710 175.337 174.600 0.044 0.000 1.290 60 S CA -0.452 57.832 58.200 0.140 0.000 1.069 60 S CB 0.229 63.434 63.200 0.008 0.000 0.846 60 S HN 0.626 nan 8.310 nan 0.000 0.495 61 D N 2.834 123.260 120.400 0.044 0.000 2.269 61 D HA -0.058 4.582 4.640 -0.000 0.000 0.208 61 D C 1.820 177.885 176.300 -0.391 0.000 0.963 61 D CA 1.355 55.306 54.000 -0.081 0.000 0.864 61 D CB -0.236 40.558 40.800 -0.010 0.000 0.936 61 D HN 0.698 nan 8.370 nan 0.000 0.505 62 S N -0.550 114.880 115.700 -0.449 0.000 2.603 62 S HA 0.043 4.512 4.470 -0.000 0.000 0.220 62 S C 1.595 175.407 174.600 -1.314 0.000 0.967 62 S CA 0.041 57.696 58.200 -0.908 0.000 0.920 62 S CB 0.028 62.961 63.200 -0.446 0.000 0.773 62 S HN 0.046 nan 8.310 nan 0.000 0.529 63 M N 0.045 119.219 119.600 -0.711 0.000 2.502 63 M HA 0.202 4.682 4.480 -0.000 0.000 0.243 63 M C -0.117 176.160 176.300 -0.038 0.000 1.130 63 M CA 0.089 55.188 55.300 -0.335 0.000 1.055 63 M CB -1.067 31.462 32.600 -0.118 0.000 1.457 63 M HN 0.500 nan 8.290 nan 0.000 0.488 64 W N 1.547 122.863 121.300 0.027 0.000 6.170 64 W HA -0.225 4.435 4.660 -0.000 0.000 0.394 64 W C 1.033 177.542 176.519 -0.017 0.000 1.480 64 W CA 0.767 58.119 57.345 0.012 0.000 1.027 64 W CB -2.882 26.584 29.460 0.011 0.000 2.638 64 W HN 0.627 nan 8.180 nan 0.000 1.547 65 G N -0.992 107.856 108.800 0.079 0.000 2.148 65 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.254 65 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.254 65 G C 1.242 176.120 174.900 -0.038 0.000 0.981 65 G CA 0.656 45.747 45.100 -0.014 0.000 0.670 65 G HN 0.457 nan 8.290 nan 0.000 0.528 66 R N -0.504 120.004 120.500 0.014 0.000 2.161 66 R HA 0.262 4.602 4.340 -0.000 0.000 0.213 66 R C 1.573 177.839 176.300 -0.055 0.000 1.055 66 R CA 1.225 57.331 56.100 0.009 0.000 0.996 66 R CB 0.110 30.460 30.300 0.083 0.000 0.901 66 R HN 0.755 nan 8.270 nan 0.000 0.456 67 V N -1.527 118.331 119.914 -0.094 0.000 2.713 67 V HA 0.542 4.662 4.120 -0.000 0.000 0.307 67 V C -0.301 175.687 176.094 -0.177 0.000 1.052 67 V CA -0.545 61.691 62.300 -0.107 0.000 0.967 67 V CB 2.065 33.854 31.823 -0.056 0.000 1.019 67 V HN -0.131 nan 8.190 nan 0.000 0.459 68 T N 5.086 119.593 114.554 -0.078 0.000 2.937 68 T HA 0.499 4.849 4.350 -0.000 0.000 0.297 68 T C -0.569 174.222 174.700 0.152 0.000 0.991 68 T CA -0.115 61.994 62.100 0.016 0.000 0.990 68 T CB 1.283 70.136 68.868 -0.025 0.000 0.991 68 T HN 0.874 nan 8.240 nan 0.000 0.440 69 I N 3.556 124.327 120.570 0.334 0.000 2.499 69 I HA 0.702 4.872 4.170 -0.000 0.000 0.296 69 I C 0.028 176.293 176.117 0.248 0.000 0.992 69 I CA 0.155 61.622 61.300 0.278 0.000 1.297 69 I CB 0.842 38.993 38.000 0.251 0.000 1.410 69 I HN 0.842 nan 8.210 nan 0.000 0.507 70 S N 6.589 122.466 115.700 0.296 0.000 2.643 70 S HA 0.717 5.187 4.470 -0.000 0.000 0.270 70 S C -1.153 173.669 174.600 0.370 0.000 1.166 70 S CA -1.091 57.276 58.200 0.279 0.000 0.815 70 S CB 2.040 65.380 63.200 0.235 0.000 1.139 70 S HN 0.860 nan 8.310 nan 0.000 0.472 71 R N -0.059 120.647 120.500 0.344 0.000 2.566 71 R HA 0.573 4.912 4.340 -0.000 0.000 0.271 71 R C -2.344 174.166 176.300 0.351 0.000 1.071 71 R CA -0.614 55.705 56.100 0.364 0.000 0.915 71 R CB 1.481 31.980 30.300 0.331 0.000 1.228 71 R HN 0.556 nan 8.270 nan 0.000 0.449 72 D N 2.173 122.792 120.400 0.365 0.000 2.485 72 D HA 0.178 4.818 4.640 -0.000 0.000 0.229 72 D C -0.043 176.377 176.300 0.200 0.000 1.101 72 D CA -0.401 53.763 54.000 0.273 0.000 0.906 72 D CB 0.871 41.865 40.800 0.323 0.000 1.019 72 D HN 0.493 nan 8.370 nan 0.000 0.516 73 N N 0.673 119.527 118.700 0.256 0.000 2.272 73 N HA -0.167 4.573 4.740 -0.000 0.000 0.185 73 N C 1.705 177.303 175.510 0.147 0.000 1.014 73 N CA 0.890 54.128 53.050 0.314 0.000 0.870 73 N CB 0.109 38.750 38.487 0.257 0.000 0.975 73 N HN 0.431 nan 8.380 nan 0.000 0.433 74 S N -0.374 115.372 115.700 0.077 0.000 2.461 74 S HA 0.073 4.543 4.470 -0.000 0.000 0.228 74 S C 1.368 175.968 174.600 0.000 0.000 1.005 74 S CA 0.557 58.774 58.200 0.028 0.000 0.942 74 S CB 0.074 63.288 63.200 0.022 0.000 0.776 74 S HN 0.207 nan 8.310 nan 0.000 0.514 75 K N 0.644 121.038 120.400 -0.010 0.000 2.358 75 K HA 0.267 4.587 4.320 -0.000 0.000 0.200 75 K C -0.264 176.214 176.600 -0.202 0.000 1.030 75 K CA -0.105 56.147 56.287 -0.059 0.000 1.097 75 K CB 0.100 32.604 32.500 0.007 0.000 0.862 75 K HN 0.122 nan 8.250 nan 0.000 0.534 76 N N 1.396 119.913 118.700 -0.306 0.000 2.693 76 N HA -0.134 4.605 4.740 -0.000 0.000 0.249 76 N C -1.083 173.751 175.510 -1.127 0.000 1.119 76 N CA 1.310 53.877 53.050 -0.805 0.000 0.717 76 N CB -1.325 36.846 38.487 -0.528 0.000 1.071 76 N HN 0.152 nan 8.380 nan 0.000 0.555 77 T N 0.259 114.384 114.554 -0.714 0.000 2.888 77 T HA 0.648 4.997 4.350 -0.000 0.000 0.284 77 T C 0.034 174.431 174.700 -0.505 0.000 1.017 77 T CA -0.638 61.091 62.100 -0.619 0.000 1.022 77 T CB 2.404 70.967 68.868 -0.509 0.000 1.013 77 T HN 0.158 nan 8.240 nan 0.000 0.465 78 L N 2.799 123.774 121.223 -0.413 0.000 2.346 78 L HA 0.713 5.053 4.340 -0.000 0.000 0.274 78 L C -1.809 174.954 176.870 -0.180 0.000 1.007 78 L CA -0.595 54.176 54.840 -0.115 0.000 0.818 78 L CB 1.015 43.122 42.059 0.079 0.000 1.284 78 L HN 0.613 nan 8.230 nan 0.000 0.424 79 Y N 4.189 124.726 120.300 0.396 0.000 2.570 79 Y HA 0.732 5.282 4.550 -0.000 0.000 0.345 79 Y C -0.950 175.107 175.900 0.261 0.000 1.014 79 Y CA -0.912 57.373 58.100 0.309 0.000 1.063 79 Y CB 1.969 40.514 38.460 0.142 0.000 1.272 79 Y HN 0.507 nan 8.280 nan 0.000 0.477 80 L N 2.496 123.762 121.223 0.072 0.000 2.446 80 L HA 0.494 4.834 4.340 -0.000 0.000 0.268 80 L C -1.172 175.562 176.870 -0.226 0.000 0.975 80 L CA -0.578 54.081 54.840 -0.301 0.000 0.848 80 L CB 1.550 42.928 42.059 -1.135 0.000 1.225 80 L HN 0.686 nan 8.230 nan 0.000 0.410 81 Q N 3.802 123.531 119.800 -0.119 0.000 2.241 81 Q HA 0.802 5.141 4.340 -0.000 0.000 0.254 81 Q C -1.822 174.096 176.000 -0.138 0.000 0.917 81 Q CA -0.094 55.640 55.803 -0.115 0.000 0.919 81 Q CB 1.299 29.997 28.738 -0.067 0.000 1.237 81 Q HN 0.631 nan 8.270 nan 0.000 0.434 82 L N 3.042 124.261 121.223 -0.008 0.000 2.705 82 L HA 0.426 4.766 4.340 -0.000 0.000 0.260 82 L C -1.140 175.735 176.870 0.007 0.000 0.921 82 L CA -0.211 54.630 54.840 0.003 0.000 0.948 82 L CB 2.119 44.170 42.059 -0.014 0.000 1.427 82 L HN 0.679 nan 8.230 nan 0.000 0.432 83 K N 1.190 121.607 120.400 0.029 0.000 2.211 83 K HA 0.643 4.962 4.320 -0.000 0.000 0.237 83 K C 0.770 177.382 176.600 0.021 0.000 1.002 83 K CA -0.942 55.356 56.287 0.018 0.000 0.885 83 K CB 2.131 34.649 32.500 0.030 0.000 1.136 83 K HN 0.242 nan 8.250 nan 0.000 0.448 84 V N 1.255 121.170 119.914 0.001 0.000 2.469 84 V HA -0.215 3.905 4.120 -0.000 0.000 0.251 84 V C 1.369 177.473 176.094 0.018 0.000 1.064 84 V CA 1.780 64.075 62.300 -0.008 0.000 1.066 84 V CB -0.601 31.201 31.823 -0.035 0.000 0.667 84 V HN 0.720 nan 8.190 nan 0.000 0.461 85 E N -0.315 119.907 120.200 0.036 0.000 2.511 85 E HA -0.114 4.236 4.350 -0.000 0.000 0.196 85 E C 1.224 177.873 176.600 0.083 0.000 1.066 85 E CA 0.357 56.791 56.400 0.055 0.000 0.871 85 E CB -0.031 29.709 29.700 0.067 0.000 0.863 85 E HN 0.600 nan 8.360 nan 0.000 0.520 86 D N 0.503 120.961 120.400 0.097 0.000 2.347 86 D HA -0.035 4.605 4.640 -0.000 0.000 0.213 86 D C 0.125 176.527 176.300 0.169 0.000 0.985 86 D CA 0.438 54.523 54.000 0.143 0.000 0.879 86 D CB 0.030 40.919 40.800 0.148 0.000 0.919 86 D HN -0.050 nan 8.370 nan 0.000 0.526 87 T N 1.734 116.360 114.554 0.119 0.000 2.656 87 T HA 0.289 4.639 4.350 -0.000 0.000 0.263 87 T C 0.215 174.993 174.700 0.129 0.000 1.017 87 T CA 0.318 62.493 62.100 0.125 0.000 1.216 87 T CB 0.055 68.971 68.868 0.080 0.000 0.989 87 T HN 0.157 nan 8.240 nan 0.000 0.507 88 A N 4.130 127.059 122.820 0.182 0.000 2.566 88 A HA 0.697 5.017 4.320 -0.000 0.000 0.290 88 A C -0.837 176.825 177.584 0.130 0.000 1.071 88 A CA -1.047 51.044 52.037 0.090 0.000 0.658 88 A CB 1.121 20.074 19.000 -0.078 0.000 1.285 88 A HN 0.702 nan 8.150 nan 0.000 0.427 89 M N 0.807 120.411 119.600 0.006 0.000 2.185 89 M HA 0.668 5.148 4.480 -0.000 0.000 0.357 89 M C -1.749 174.457 176.300 -0.156 0.000 1.260 89 M CA 0.312 55.584 55.300 -0.047 0.000 1.124 89 M CB -0.358 32.146 32.600 -0.159 0.000 1.600 89 M HN 0.428 nan 8.290 nan 0.000 0.467 90 F N 5.122 125.007 119.950 -0.108 0.000 2.444 90 F HA 0.550 5.077 4.527 -0.000 0.000 0.342 90 F C -0.985 174.879 175.800 0.107 0.000 1.121 90 F CA -0.244 57.808 58.000 0.086 0.000 0.997 90 F CB 1.000 40.061 39.000 0.102 0.000 1.130 90 F HN 0.418 nan 8.300 nan 0.000 0.454 91 F N 2.298 122.563 119.950 0.525 0.000 2.492 91 F HA 0.505 5.032 4.527 -0.000 0.000 0.327 91 F C 0.049 175.966 175.800 0.196 0.000 1.079 91 F CA -1.018 57.218 58.000 0.393 0.000 0.967 91 F CB 1.400 40.677 39.000 0.462 0.000 1.169 91 F HN 0.370 nan 8.300 nan 0.000 0.472 92 c N 3.066 121.713 118.600 0.079 0.000 2.355 92 c HA 0.948 5.518 4.570 -0.000 0.000 0.332 92 c C -0.524 173.376 174.090 -0.316 0.000 1.255 92 c CA -0.234 55.809 56.329 -0.477 0.000 1.792 92 c CB -0.533 41.657 42.510 -0.534 0.000 2.300 92 c HN 0.949 nan 8.230 nan 0.000 0.515 93 A N 5.825 128.370 122.820 -0.457 0.000 2.459 93 A HA 0.708 5.028 4.320 -0.000 0.000 0.296 93 A C -0.719 176.643 177.584 -0.369 0.000 1.039 93 A CA -0.612 51.050 52.037 -0.625 0.000 0.698 93 A CB 0.875 19.046 19.000 -1.381 0.000 1.261 93 A HN 1.020 nan 8.150 nan 0.000 0.405 94 R N 1.126 121.416 120.500 -0.350 0.000 2.438 94 R HA 0.303 4.643 4.340 -0.000 0.000 0.287 94 R C -0.254 175.949 176.300 -0.161 0.000 1.077 94 R CA -0.137 55.807 56.100 -0.260 0.000 1.034 94 R CB 0.578 30.581 30.300 -0.496 0.000 0.993 94 R HN 0.736 nan 8.270 nan 0.000 0.459 95 E N 3.462 123.655 120.200 -0.011 0.000 2.129 95 E HA 0.201 4.551 4.350 -0.000 0.000 0.283 95 E C -0.813 175.802 176.600 0.024 0.000 1.080 95 E CA -0.203 56.244 56.400 0.078 0.000 0.867 95 E CB 0.918 30.682 29.700 0.107 0.000 1.056 95 E HN 0.649 nan 8.360 nan 0.000 0.404 96 A N 3.750 126.556 122.820 -0.023 0.000 2.587 96 A HA 0.447 4.767 4.320 -0.000 0.000 0.233 96 A C 0.707 178.350 177.584 0.098 0.000 1.049 96 A CA 0.900 52.938 52.037 0.002 0.000 0.754 96 A CB -0.071 18.916 19.000 -0.021 0.000 0.977 96 A HN 0.788 nan 8.150 nan 0.000 0.509 97 G N -0.556 108.359 108.800 0.191 0.000 2.619 97 G HA2 0.879 4.839 3.960 -0.000 0.000 0.305 97 G HA3 0.879 4.839 3.960 -0.000 0.000 0.305 97 G C -0.293 174.643 174.900 0.060 0.000 1.330 97 G CA 0.118 45.282 45.100 0.106 0.000 0.789 97 G HN 2.334 nan 8.290 nan 0.000 0.487 98 G N -1.768 107.000 108.800 -0.054 0.000 2.359 98 G HA2 0.424 4.384 3.960 -0.000 0.000 0.293 98 G HA3 0.424 4.384 3.960 -0.000 0.000 0.293 98 G C -2.925 171.935 174.900 -0.066 0.000 1.300 98 G CA 0.006 45.067 45.100 -0.064 0.000 0.888 98 G HN 0.512 nan 8.290 nan 0.000 0.541 99 P HA 0.131 nan 4.420 nan 0.000 0.274 99 P C 0.388 177.669 177.300 -0.031 0.000 1.370 99 P CA 0.538 63.612 63.100 -0.043 0.000 0.760 99 P CB -0.285 31.395 31.700 -0.032 0.000 1.308 100 M N 0.765 120.319 119.600 -0.077 0.000 2.108 100 M HA 0.103 4.583 4.480 -0.000 0.000 0.347 100 M C 0.924 177.210 176.300 -0.023 0.000 1.326 100 M CA -0.070 55.137 55.300 -0.156 0.000 1.126 100 M CB 0.798 33.159 32.600 -0.399 0.000 1.606 100 M HN -0.153 nan 8.290 nan 0.000 0.462 101 D N 1.463 121.802 120.400 -0.100 0.000 2.355 101 D HA 0.064 4.704 4.640 -0.000 0.000 0.206 101 D C 0.040 176.316 176.300 -0.039 0.000 1.010 101 D CA 0.417 54.390 54.000 -0.045 0.000 0.875 101 D CB 0.336 41.076 40.800 -0.101 0.000 0.966 101 D HN 0.320 nan 8.370 nan 0.000 0.512 102 V N 0.623 120.434 119.914 -0.171 0.000 2.531 102 V HA 0.452 4.571 4.120 -0.000 0.000 0.301 102 V C -1.344 174.665 176.094 -0.141 0.000 1.034 102 V CA -0.877 61.348 62.300 -0.125 0.000 0.865 102 V CB 1.757 33.393 31.823 -0.312 0.000 0.995 102 V HN 0.036 nan 8.190 nan 0.000 0.424 103 W N 1.834 123.092 121.300 -0.071 0.000 2.844 103 W HA 0.767 5.427 4.660 -0.000 0.000 0.340 103 W C 0.495 177.041 176.519 0.046 0.000 1.093 103 W CA -0.505 56.828 57.345 -0.020 0.000 1.212 103 W CB 2.026 31.445 29.460 -0.067 0.000 1.422 103 W HN 0.765 nan 8.180 nan 0.000 0.515 104 G N 1.721 110.729 108.800 0.346 0.000 2.502 104 G HA2 0.469 4.429 3.960 -0.000 0.000 0.305 104 G HA3 0.469 4.429 3.960 -0.000 0.000 0.305 104 G C -0.617 174.539 174.900 0.427 0.000 1.190 104 G CA -0.604 44.672 45.100 0.294 0.000 0.933 104 G HN 0.237 nan 8.290 nan 0.000 0.503 105 K N -0.539 120.040 120.400 0.299 0.000 2.132 105 K HA 0.508 4.828 4.320 -0.000 0.000 0.240 105 K C 0.926 177.648 176.600 0.203 0.000 1.036 105 K CA 0.274 56.747 56.287 0.311 0.000 0.888 105 K CB 0.421 33.028 32.500 0.178 0.000 1.071 105 K HN 0.553 nan 8.250 nan 0.000 0.502 106 G N -0.934 107.838 108.800 -0.047 0.000 2.606 106 G HA2 0.407 4.367 3.960 -0.000 0.000 0.262 106 G HA3 0.407 4.367 3.960 -0.000 0.000 0.262 106 G C -1.002 173.865 174.900 -0.056 0.000 1.394 106 G CA -0.297 44.630 45.100 -0.288 0.000 1.044 106 G HN 0.533 nan 8.290 nan 0.000 0.553 107 T N -0.937 113.609 114.554 -0.012 0.000 2.921 107 T HA 0.530 4.880 4.350 -0.000 0.000 0.297 107 T C -0.520 174.222 174.700 0.071 0.000 1.013 107 T CA -0.348 61.784 62.100 0.053 0.000 0.990 107 T CB 1.178 70.104 68.868 0.097 0.000 1.023 107 T HN 0.392 nan 8.240 nan 0.000 0.447 108 T N 3.782 118.371 114.554 0.058 0.000 2.869 108 T HA 0.513 4.862 4.350 -0.000 0.000 0.295 108 T C -0.345 174.416 174.700 0.102 0.000 0.987 108 T CA -0.271 61.880 62.100 0.085 0.000 1.109 108 T CB 0.685 69.594 68.868 0.068 0.000 0.932 108 T HN 0.448 nan 8.240 nan 0.000 0.518 109 V N 4.110 124.115 119.914 0.153 0.000 2.487 109 V HA 0.467 4.587 4.120 -0.000 0.000 0.298 109 V C 0.023 176.197 176.094 0.133 0.000 1.028 109 V CA -0.715 61.652 62.300 0.112 0.000 0.860 109 V CB 2.077 33.952 31.823 0.087 0.000 0.991 109 V HN 0.967 nan 8.190 nan 0.000 0.427 110 T N 4.245 118.867 114.554 0.113 0.000 2.815 110 T HA 0.425 4.775 4.350 -0.000 0.000 0.289 110 T C -0.386 174.380 174.700 0.111 0.000 1.000 110 T CA -0.377 61.808 62.100 0.142 0.000 0.958 110 T CB 1.476 70.465 68.868 0.202 0.000 0.944 110 T HN 0.291 nan 8.240 nan 0.000 0.442 111 V N 3.540 123.501 119.914 0.078 0.000 2.320 111 V HA 0.591 4.710 4.120 -0.000 0.000 0.265 111 V C 0.220 176.299 176.094 -0.025 0.000 1.048 111 V CA -0.320 61.994 62.300 0.025 0.000 0.865 111 V CB 0.856 32.691 31.823 0.019 0.000 1.043 111 V HN 0.892 nan 8.190 nan 0.000 0.474 112 S N 2.877 118.527 115.700 -0.084 0.000 2.672 112 S HA 0.318 4.788 4.470 -0.000 0.000 0.291 112 S C 0.871 175.307 174.600 -0.274 0.000 1.145 112 S CA -0.042 57.991 58.200 -0.278 0.000 1.013 112 S CB 2.062 64.872 63.200 -0.650 0.000 1.017 112 S HN 0.683 nan 8.310 nan 0.000 0.487 113 S N 3.733 119.291 115.700 -0.237 0.000 2.414 113 S HA 0.253 4.723 4.470 -0.000 0.000 0.227 113 S C 1.034 175.520 174.600 -0.189 0.000 1.022 113 S CA 0.798 58.898 58.200 -0.167 0.000 0.958 113 S CB -0.428 62.699 63.200 -0.121 0.000 0.797 113 S HN 0.999 nan 8.310 nan 0.000 0.493 114 A N 1.128 123.776 122.820 -0.286 0.000 2.386 114 A HA 0.587 4.907 4.320 -0.000 0.000 0.248 114 A C 0.691 178.157 177.584 -0.197 0.000 1.082 114 A CA -0.311 51.589 52.037 -0.229 0.000 0.789 114 A CB 0.317 19.175 19.000 -0.236 0.000 1.025 114 A HN 0.478 nan 8.150 nan 0.000 0.490 115 S N -0.535 115.138 115.700 -0.044 0.000 2.607 115 S HA 0.392 4.862 4.470 -0.000 0.000 0.272 115 S C 0.366 175.073 174.600 0.178 0.000 1.166 115 S CA -0.326 57.909 58.200 0.059 0.000 1.021 115 S CB 0.153 63.386 63.200 0.057 0.000 1.113 115 S HN 0.810 nan 8.310 nan 0.000 0.531 116 T N 2.283 116.973 114.554 0.226 0.000 2.800 116 T HA 0.095 4.445 4.350 -0.000 0.000 0.283 116 T C -0.088 174.771 174.700 0.264 0.000 0.999 116 T CA 0.558 62.834 62.100 0.292 0.000 1.176 116 T CB -0.401 68.582 68.868 0.191 0.000 0.973 116 T HN 0.436 nan 8.240 nan 0.000 0.519 117 K N 2.355 122.964 120.400 0.349 0.000 2.463 117 K HA 0.541 4.861 4.320 -0.000 0.000 0.255 117 K C 0.413 177.127 176.600 0.190 0.000 0.942 117 K CA -0.675 55.751 56.287 0.232 0.000 0.814 117 K CB 1.171 33.778 32.500 0.178 0.000 1.122 117 K HN 0.709 nan 8.250 nan 0.000 0.425 118 G N 3.913 112.798 108.800 0.141 0.000 2.539 118 G HA2 0.342 4.302 3.960 -0.000 0.000 0.258 118 G HA3 0.342 4.302 3.960 -0.000 0.000 0.258 118 G C -2.515 172.361 174.900 -0.039 0.000 1.202 118 G CA -1.117 44.017 45.100 0.057 0.000 0.851 118 G HN 0.443 nan 8.290 nan 0.000 0.556 119 P HA 0.354 nan 4.420 nan 0.000 0.278 119 P C -0.654 176.580 177.300 -0.109 0.000 1.258 119 P CA -0.573 62.476 63.100 -0.085 0.000 0.811 119 P CB 1.400 32.989 31.700 -0.185 0.000 1.063 120 S N -0.152 115.461 115.700 -0.146 0.000 2.454 120 S HA 0.489 4.959 4.470 -0.000 0.000 0.306 120 S C -0.461 173.811 174.600 -0.547 0.000 1.100 120 S CA -0.646 57.351 58.200 -0.338 0.000 1.087 120 S CB 0.820 63.826 63.200 -0.323 0.000 1.019 120 S HN 0.134 nan 8.310 nan 0.000 0.480 121 V N 4.064 123.623 119.914 -0.591 0.000 2.384 121 V HA 0.544 4.663 4.120 -0.000 0.000 0.287 121 V C -1.149 174.646 176.094 -0.499 0.000 1.020 121 V CA -0.585 61.446 62.300 -0.449 0.000 0.850 121 V CB 0.314 31.994 31.823 -0.238 0.000 0.987 121 V HN 0.746 nan 8.190 nan 0.000 0.436 122 F N 5.315 125.279 119.950 0.024 0.000 2.495 122 F HA 0.662 5.189 4.527 -0.000 0.000 0.327 122 F C -2.314 173.514 175.800 0.047 0.000 1.103 122 F CA -3.064 54.955 58.000 0.032 0.000 0.949 122 F CB 1.741 40.761 39.000 0.033 0.000 1.142 122 F HN 0.288 nan 8.300 nan 0.000 0.457 123 P HA 0.249 nan 4.420 nan 0.000 0.275 123 P C -0.669 176.728 177.300 0.162 0.000 1.227 123 P CA -0.162 63.047 63.100 0.183 0.000 0.781 123 P CB 0.704 32.496 31.700 0.153 0.000 0.906 124 L N 1.971 123.287 121.223 0.155 0.000 2.426 124 L HA 0.457 4.797 4.340 -0.000 0.000 0.255 124 L C 0.604 177.520 176.870 0.078 0.000 1.080 124 L CA -0.833 54.071 54.840 0.108 0.000 0.960 124 L CB 0.351 42.475 42.059 0.109 0.000 1.326 124 L HN 0.380 nan 8.230 nan 0.000 0.441 125 A N 4.336 127.194 122.820 0.064 0.000 2.462 125 A HA 0.504 4.824 4.320 -0.000 0.000 0.243 125 A C -2.122 175.472 177.584 0.017 0.000 1.076 125 A CA -0.803 51.262 52.037 0.047 0.000 0.773 125 A CB -0.318 18.709 19.000 0.046 0.000 1.010 125 A HN 0.358 nan 8.150 nan 0.000 0.493 126 P HA 0.435 nan 4.420 nan 0.000 0.280 126 P C -0.471 176.824 177.300 -0.007 0.000 1.244 126 P CA -0.039 63.047 63.100 -0.022 0.000 0.784 126 P CB 1.367 33.036 31.700 -0.051 0.000 0.913 127 S N 0.927 116.621 115.700 -0.010 0.000 2.751 127 S HA 0.413 4.882 4.470 -0.000 0.000 0.289 127 S C -0.828 173.768 174.600 -0.007 0.000 0.965 127 S CA -0.486 57.711 58.200 -0.005 0.000 0.855 127 S CB -0.126 63.075 63.200 0.003 0.000 1.068 127 S HN 0.635 nan 8.310 nan 0.000 0.462 136 A N 1.394 124.175 122.820 -0.065 0.000 2.380 136 A HA 1.025 5.345 4.320 -0.000 0.000 0.315 136 A C -0.034 177.480 177.584 -0.117 0.000 1.101 136 A CA -0.624 51.366 52.037 -0.078 0.000 0.771 136 A CB 1.504 20.456 19.000 -0.079 0.000 1.287 136 A HN 2.000 nan 8.150 nan 0.000 0.436 137 A N 1.127 123.885 122.820 -0.104 0.000 2.303 137 A HA 0.728 5.048 4.320 -0.000 0.000 0.320 137 A C -0.743 176.763 177.584 -0.130 0.000 1.192 137 A CA -0.406 51.560 52.037 -0.120 0.000 0.821 137 A CB 0.215 19.174 19.000 -0.068 0.000 1.188 137 A HN 1.979 nan 8.150 nan 0.000 0.492 138 L N 0.360 121.464 121.223 -0.198 0.000 2.466 138 L HA 1.064 5.404 4.340 -0.000 0.000 0.258 138 L C -0.092 176.690 176.870 -0.146 0.000 0.973 138 L CA -0.056 54.692 54.840 -0.154 0.000 0.826 138 L CB 1.656 43.590 42.059 -0.208 0.000 1.372 138 L HN 1.034 nan 8.230 nan 0.000 0.409 139 G N -0.293 108.558 108.800 0.085 0.000 2.731 139 G HA2 0.637 4.597 3.960 -0.000 0.000 0.309 139 G HA3 0.637 4.597 3.960 -0.000 0.000 0.309 139 G C -1.821 173.357 174.900 0.465 0.000 1.273 139 G CA -0.492 44.815 45.100 0.345 0.000 0.798 139 G HN 0.819 nan 8.290 nan 0.000 0.509 140 c N -0.461 118.394 118.600 0.425 0.000 2.547 140 c HA 0.681 5.250 4.570 -0.000 0.000 0.313 140 c C -0.464 173.727 174.090 0.169 0.000 1.191 140 c CA -0.575 55.883 56.329 0.215 0.000 1.474 140 c CB 0.709 43.240 42.510 0.036 0.000 2.081 140 c HN 0.748 nan 8.230 nan 0.000 0.476 141 L N 4.139 125.456 121.223 0.158 0.000 2.257 141 L HA 0.631 4.971 4.340 -0.000 0.000 0.290 141 L C -0.502 176.438 176.870 0.115 0.000 1.044 141 L CA 0.282 55.219 54.840 0.163 0.000 0.810 141 L CB 0.887 43.077 42.059 0.217 0.000 1.193 141 L HN 0.539 nan 8.230 nan 0.000 0.425 142 V N 6.497 126.474 119.914 0.106 0.000 2.270 142 V HA 0.365 4.484 4.120 -0.000 0.000 0.263 142 V C 0.131 176.336 176.094 0.185 0.000 1.066 142 V CA -0.588 61.751 62.300 0.064 0.000 0.857 142 V CB 0.159 31.991 31.823 0.014 0.000 1.099 142 V HN 0.846 nan 8.190 nan 0.000 0.476 143 K N 1.951 122.440 120.400 0.149 0.000 2.281 143 K HA 0.626 4.946 4.320 -0.000 0.000 0.242 143 K C -0.828 175.876 176.600 0.172 0.000 0.971 143 K CA -0.741 55.664 56.287 0.197 0.000 0.834 143 K CB 1.665 34.289 32.500 0.207 0.000 1.181 143 K HN 0.272 nan 8.250 nan 0.000 0.435 144 D N 1.003 121.482 120.400 0.132 0.000 2.956 144 D HA -0.192 4.448 4.640 -0.000 0.000 0.240 144 D C -1.338 175.039 176.300 0.129 0.000 1.141 144 D CA 1.442 55.493 54.000 0.085 0.000 0.820 144 D CB -1.394 39.453 40.800 0.079 0.000 0.988 144 D HN 0.623 nan 8.370 nan 0.000 0.417 145 Y N -1.157 119.178 120.300 0.059 0.000 2.581 145 Y HA 0.805 5.355 4.550 -0.000 0.000 0.345 145 Y C -1.460 174.582 175.900 0.237 0.000 1.036 145 Y CA -1.823 56.262 58.100 -0.024 0.000 1.042 145 Y CB 1.679 39.944 38.460 -0.326 0.000 1.289 145 Y HN 0.004 nan 8.280 nan 0.000 0.471 146 F N 3.504 123.578 119.950 0.207 0.000 2.652 146 F HA 0.689 5.216 4.527 -0.000 0.000 0.320 146 F C -3.219 172.824 175.800 0.405 0.000 1.115 146 F CA -1.731 56.449 58.000 0.299 0.000 1.053 146 F CB 2.297 41.397 39.000 0.167 0.000 1.297 146 F HN 0.456 nan 8.300 nan 0.000 0.471 147 P HA 0.300 nan 4.420 nan 0.000 0.304 147 P C -0.974 176.270 177.300 -0.094 0.000 1.310 147 P CA -0.360 62.333 63.100 -0.677 0.000 0.796 147 P CB 1.021 32.202 31.700 -0.864 0.000 1.297 148 E N 0.042 120.027 120.200 -0.358 0.000 2.485 148 E HA 0.021 4.371 4.350 -0.000 0.000 0.266 148 E C -1.915 174.632 176.600 -0.089 0.000 1.137 148 E CA -0.102 56.180 56.400 -0.196 0.000 1.010 148 E CB -0.933 28.554 29.700 -0.355 0.000 0.986 148 E HN 0.401 nan 8.360 nan 0.000 0.460 149 P HA 0.366 nan 4.420 nan 0.000 0.288 149 P C -0.977 176.312 177.300 -0.018 0.000 1.300 149 P CA -0.713 62.365 63.100 -0.037 0.000 0.910 149 P CB 1.204 32.864 31.700 -0.066 0.000 1.256 150 V N -0.125 119.740 119.914 -0.082 0.000 2.735 150 V HA 0.458 4.578 4.120 -0.000 0.000 0.310 150 V C -0.353 175.665 176.094 -0.125 0.000 1.061 150 V CA -0.231 61.960 62.300 -0.182 0.000 0.913 150 V CB 2.236 33.738 31.823 -0.535 0.000 1.005 150 V HN 0.527 nan 8.190 nan 0.000 0.428 151 T N 4.323 118.807 114.554 -0.117 0.000 2.794 151 T HA 0.657 5.007 4.350 -0.000 0.000 0.280 151 T C -0.842 173.793 174.700 -0.109 0.000 0.987 151 T CA -0.260 61.785 62.100 -0.092 0.000 0.993 151 T CB 1.359 70.179 68.868 -0.080 0.000 0.939 151 T HN 0.389 nan 8.240 nan 0.000 0.449 152 V N 3.934 123.792 119.914 -0.092 0.000 2.483 152 V HA 0.635 4.755 4.120 -0.000 0.000 0.297 152 V C 0.006 176.035 176.094 -0.108 0.000 1.027 152 V CA -0.846 61.373 62.300 -0.136 0.000 0.855 152 V CB 1.746 33.503 31.823 -0.111 0.000 0.995 152 V HN 1.034 nan 8.190 nan 0.000 0.424 153 S N 2.865 118.464 115.700 -0.169 0.000 2.689 153 S HA 0.834 5.304 4.470 -0.000 0.000 0.306 153 S C -1.513 172.942 174.600 -0.241 0.000 1.104 153 S CA -0.787 57.367 58.200 -0.075 0.000 0.973 153 S CB 1.897 65.082 63.200 -0.025 0.000 1.121 153 S HN 0.514 nan 8.310 nan 0.000 0.523 154 W N 0.466 121.786 121.300 0.032 0.000 2.702 154 W HA 0.531 5.191 4.660 -0.000 0.000 0.331 154 W C -0.155 176.395 176.519 0.052 0.000 1.049 154 W CA -0.269 57.111 57.345 0.059 0.000 1.230 154 W CB 0.827 30.341 29.460 0.091 0.000 1.408 154 W HN 0.832 nan 8.180 nan 0.000 0.492 155 N N 1.595 120.450 118.700 0.257 0.000 2.721 155 N HA -0.243 4.497 4.740 -0.000 0.000 0.249 155 N C 0.106 175.663 175.510 0.078 0.000 1.072 155 N CA 1.673 54.810 53.050 0.145 0.000 0.710 155 N CB -1.653 36.923 38.487 0.149 0.000 0.993 155 N HN 0.501 nan 8.380 nan 0.000 0.547 156 S N -2.939 112.786 115.700 0.042 0.000 3.641 156 S HA -0.115 4.355 4.470 -0.000 0.000 0.346 156 S C 1.392 176.011 174.600 0.031 0.000 1.074 156 S CA 1.632 59.841 58.200 0.015 0.000 1.026 156 S CB -1.584 61.620 63.200 0.006 0.000 0.908 156 S HN 1.627 nan 8.310 nan 0.000 0.479 157 G N -0.196 108.640 108.800 0.061 0.000 2.225 157 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.254 157 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.254 157 G C 0.988 175.931 174.900 0.072 0.000 0.988 157 G CA 0.918 46.057 45.100 0.064 0.000 0.625 157 G HN 1.780 nan 8.290 nan 0.000 0.527 158 A N -0.527 122.336 122.820 0.072 0.000 2.076 158 A HA 0.418 4.738 4.320 -0.000 0.000 0.220 158 A C 1.257 178.889 177.584 0.080 0.000 1.160 158 A CA 1.488 53.562 52.037 0.062 0.000 0.653 158 A CB -0.016 19.013 19.000 0.048 0.000 0.801 158 A HN 0.978 nan 8.150 nan 0.000 0.455 159 L N 0.165 121.464 121.223 0.127 0.000 2.298 159 L HA 0.331 4.671 4.340 -0.000 0.000 0.284 159 L C 1.045 177.992 176.870 0.128 0.000 1.013 159 L CA 0.119 55.040 54.840 0.135 0.000 0.824 159 L CB 1.929 44.112 42.059 0.208 0.000 1.221 159 L HN 0.431 nan 8.230 nan 0.000 0.418 160 T N -2.501 112.099 114.554 0.076 0.000 3.057 160 T HA 0.164 4.514 4.350 -0.000 0.000 0.254 160 T C 0.847 175.568 174.700 0.034 0.000 0.965 160 T CA -0.159 61.978 62.100 0.062 0.000 0.978 160 T CB 0.264 69.159 68.868 0.045 0.000 1.169 160 T HN 0.363 nan 8.240 nan 0.000 0.489 161 S N 0.823 116.536 115.700 0.021 0.000 2.589 161 S HA 0.478 4.948 4.470 -0.000 0.000 0.265 161 S C 1.681 176.271 174.600 -0.017 0.000 1.342 161 S CA 0.360 58.563 58.200 0.005 0.000 1.005 161 S CB 0.212 63.415 63.200 0.006 0.000 0.909 161 S HN 1.063 nan 8.310 nan 0.000 0.555 162 G N -0.103 108.686 108.800 -0.018 0.000 2.196 162 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.268 162 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.268 162 G C 0.156 175.024 174.900 -0.052 0.000 0.975 162 G CA 0.382 45.458 45.100 -0.040 0.000 0.648 162 G HN 0.720 nan 8.290 nan 0.000 0.538 163 V N 2.471 122.363 119.914 -0.037 0.000 2.356 163 V HA 0.314 4.434 4.120 -0.000 0.000 0.258 163 V C 0.457 176.575 176.094 0.041 0.000 1.065 163 V CA -0.586 61.701 62.300 -0.021 0.000 0.935 163 V CB 0.982 32.830 31.823 0.041 0.000 1.061 163 V HN 0.385 nan 8.190 nan 0.000 0.484 164 H N 3.452 122.519 119.070 -0.004 0.000 2.504 164 H HA 0.367 4.923 4.556 -0.000 0.000 0.322 164 H C -0.526 174.820 175.328 0.030 0.000 1.055 164 H CA -0.323 55.675 56.048 -0.084 0.000 1.231 164 H CB 1.616 31.227 29.762 -0.252 0.000 1.417 164 H HN 0.535 nan 8.280 nan 0.000 0.472 165 T N 7.097 121.527 114.554 -0.206 0.000 2.781 165 T HA 0.188 4.538 4.350 -0.000 0.000 0.305 165 T C -0.061 174.633 174.700 -0.011 0.000 1.001 165 T CA -0.433 61.698 62.100 0.051 0.000 0.950 165 T CB -0.402 68.481 68.868 0.025 0.000 0.955 165 T HN 0.241 nan 8.240 nan 0.000 0.471 166 F N 4.047 124.087 119.950 0.150 0.000 2.418 166 F HA 0.344 4.870 4.527 -0.000 0.000 0.341 166 F C -1.612 174.259 175.800 0.119 0.000 1.120 166 F CA -2.389 55.719 58.000 0.180 0.000 1.232 166 F CB -0.152 38.964 39.000 0.193 0.000 1.175 166 F HN 0.328 nan 8.300 nan 0.000 0.569 167 P HA 0.077 nan 4.420 nan 0.000 0.265 167 P C -0.504 176.925 177.300 0.216 0.000 1.187 167 P CA -0.032 63.177 63.100 0.181 0.000 0.766 167 P CB 0.388 32.181 31.700 0.154 0.000 0.820 168 A N 2.710 125.645 122.820 0.192 0.000 2.281 168 A HA 0.490 4.810 4.320 -0.000 0.000 0.271 168 A C -0.120 177.608 177.584 0.239 0.000 1.196 168 A CA 0.012 52.191 52.037 0.237 0.000 0.807 168 A CB 0.211 19.352 19.000 0.235 0.000 1.138 168 A HN 0.474 nan 8.150 nan 0.000 0.506 169 V N -0.677 119.398 119.914 0.268 0.000 2.924 169 V HA 0.472 4.592 4.120 -0.000 0.000 0.300 169 V C -1.512 174.641 176.094 0.098 0.000 1.227 169 V CA -0.656 61.757 62.300 0.189 0.000 0.954 169 V CB 1.759 33.652 31.823 0.117 0.000 1.055 169 V HN 1.020 nan 8.190 nan 0.000 0.429 170 L N 6.018 127.208 121.223 -0.055 0.000 2.342 170 L HA 0.458 4.798 4.340 -0.000 0.000 0.285 170 L C 0.645 177.421 176.870 -0.157 0.000 1.095 170 L CA 0.792 55.431 54.840 -0.335 0.000 0.843 170 L CB 0.733 42.515 42.059 -0.461 0.000 1.201 170 L HN 0.839 nan 8.230 nan 0.000 0.445 171 Q N 1.763 121.486 119.800 -0.128 0.000 2.584 171 Q HA -0.026 4.314 4.340 -0.000 0.000 0.235 171 Q C 1.380 177.335 176.000 -0.074 0.000 1.079 171 Q CA 0.653 56.416 55.803 -0.067 0.000 0.977 171 Q CB 0.742 29.455 28.738 -0.041 0.000 1.293 171 Q HN 0.779 nan 8.270 nan 0.000 0.553 172 S N -0.008 115.666 115.700 -0.043 0.000 2.419 172 S HA -0.169 4.301 4.470 -0.000 0.000 0.235 172 S C 1.698 176.267 174.600 -0.051 0.000 1.019 172 S CA 1.631 59.809 58.200 -0.037 0.000 0.982 172 S CB -0.236 62.951 63.200 -0.020 0.000 0.789 172 S HN 0.710 nan 8.310 nan 0.000 0.490 173 S N -0.073 115.592 115.700 -0.058 0.000 2.507 173 S HA 0.190 4.660 4.470 -0.000 0.000 0.235 173 S C 1.599 176.141 174.600 -0.097 0.000 0.988 173 S CA 1.060 59.221 58.200 -0.065 0.000 0.944 173 S CB -0.684 62.485 63.200 -0.052 0.000 0.762 173 S HN 1.182 nan 8.310 nan 0.000 0.526 174 G N 0.302 109.030 108.800 -0.120 0.000 2.141 174 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.242 174 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.242 174 G C -0.156 174.624 174.900 -0.200 0.000 0.982 174 G CA 0.304 45.308 45.100 -0.160 0.000 0.662 174 G HN 0.539 nan 8.290 nan 0.000 0.527 175 L N -0.902 120.212 121.223 -0.182 0.000 2.319 175 L HA 0.724 5.064 4.340 -0.000 0.000 0.267 175 L C 0.425 177.128 176.870 -0.278 0.000 1.011 175 L CA -1.602 53.149 54.840 -0.148 0.000 0.818 175 L CB 1.231 43.252 42.059 -0.064 0.000 1.316 175 L HN 0.076 nan 8.230 nan 0.000 0.432 176 Y N -0.325 119.814 120.300 -0.268 0.000 2.374 176 Y HA 0.461 5.011 4.550 -0.000 0.000 0.322 176 Y C 0.326 176.003 175.900 -0.372 0.000 1.275 176 Y CA -0.040 57.789 58.100 -0.452 0.000 1.307 176 Y CB 1.876 39.759 38.460 -0.962 0.000 1.282 176 Y HN 0.422 nan 8.280 nan 0.000 0.509 177 S N 1.496 117.231 115.700 0.058 0.000 2.533 177 S HA 0.673 5.143 4.470 -0.000 0.000 0.271 177 S C -1.692 173.073 174.600 0.275 0.000 1.143 177 S CA -0.790 57.530 58.200 0.200 0.000 0.891 177 S CB 1.450 64.733 63.200 0.139 0.000 1.105 177 S HN 0.522 nan 8.310 nan 0.000 0.468 178 L N -0.414 121.006 121.223 0.328 0.000 2.301 178 L HA 1.028 5.367 4.340 -0.000 0.000 0.249 178 L C -0.588 176.406 176.870 0.206 0.000 1.069 178 L CA -0.583 54.411 54.840 0.257 0.000 0.865 178 L CB 1.375 43.597 42.059 0.272 0.000 1.467 178 L HN 0.473 nan 8.230 nan 0.000 0.419 179 S N -0.487 115.343 115.700 0.216 0.000 2.549 179 S HA 0.793 5.263 4.470 -0.000 0.000 0.280 179 S C -1.109 173.681 174.600 0.317 0.000 1.109 179 S CA -0.622 57.699 58.200 0.202 0.000 0.905 179 S CB 1.708 64.963 63.200 0.092 0.000 1.081 179 S HN 0.858 nan 8.310 nan 0.000 0.477 180 S N 1.496 117.395 115.700 0.332 0.000 2.521 180 S HA 0.819 5.289 4.470 -0.000 0.000 0.295 180 S C -1.019 173.873 174.600 0.487 0.000 1.098 180 S CA -0.599 57.874 58.200 0.455 0.000 0.999 180 S CB 0.910 64.393 63.200 0.471 0.000 1.034 180 S HN 0.933 nan 8.310 nan 0.000 0.483 181 V N 2.254 122.391 119.914 0.371 0.000 2.760 181 V HA 0.907 5.027 4.120 -0.000 0.000 0.309 181 V C -0.665 175.344 176.094 -0.141 0.000 1.077 181 V CA -0.760 61.607 62.300 0.113 0.000 0.910 181 V CB 1.256 33.155 31.823 0.126 0.000 1.008 181 V HN 0.687 nan 8.190 nan 0.000 0.424 182 V N 3.397 122.980 119.914 -0.553 0.000 2.581 182 V HA 0.700 4.820 4.120 -0.000 0.000 0.303 182 V C 0.170 176.028 176.094 -0.393 0.000 1.041 182 V CA 0.235 62.180 62.300 -0.592 0.000 0.907 182 V CB 2.165 33.344 31.823 -1.073 0.000 0.994 182 V HN 1.173 nan 8.190 nan 0.000 0.442 183 T N 6.083 120.494 114.554 -0.238 0.000 2.795 183 T HA 0.665 5.015 4.350 -0.000 0.000 0.282 183 T C -0.639 173.965 174.700 -0.161 0.000 0.980 183 T CA -0.104 61.894 62.100 -0.170 0.000 1.012 183 T CB 1.031 69.846 68.868 -0.087 0.000 0.936 183 T HN 1.105 nan 8.240 nan 0.000 0.457 184 V N 2.770 122.588 119.914 -0.161 0.000 3.049 184 V HA 0.750 4.870 4.120 -0.000 0.000 0.309 184 V C -3.048 173.015 176.094 -0.052 0.000 1.148 184 V CA -3.191 59.045 62.300 -0.106 0.000 0.990 184 V CB 1.647 33.360 31.823 -0.183 0.000 1.039 184 V HN 0.502 nan 8.190 nan 0.000 0.430 185 P HA 0.205 nan 4.420 nan 0.000 0.264 185 P C 0.852 178.158 177.300 0.010 0.000 1.183 185 P CA 0.399 63.503 63.100 0.007 0.000 0.763 185 P CB 0.778 32.494 31.700 0.026 0.000 0.807 186 S N 1.625 117.325 115.700 -0.000 0.000 2.399 186 S HA -0.159 4.310 4.470 -0.000 0.000 0.231 186 S C 1.875 176.488 174.600 0.023 0.000 1.022 186 S CA 1.686 59.888 58.200 0.003 0.000 0.983 186 S CB -0.853 62.346 63.200 -0.003 0.000 0.803 186 S HN 0.678 nan 8.310 nan 0.000 0.480 187 S N 2.477 118.191 115.700 0.024 0.000 2.419 187 S HA -0.151 4.318 4.470 -0.000 0.000 0.235 187 S C 1.980 176.607 174.600 0.045 0.000 1.019 187 S CA 1.291 59.508 58.200 0.029 0.000 0.982 187 S CB -0.762 62.451 63.200 0.022 0.000 0.789 187 S HN 0.666 nan 8.310 nan 0.000 0.490 188 S N 2.126 117.867 115.700 0.067 0.000 2.387 188 S HA 0.129 4.599 4.470 -0.000 0.000 0.226 188 S C 0.820 175.498 174.600 0.130 0.000 1.026 188 S CA -0.143 58.117 58.200 0.101 0.000 0.972 188 S CB -1.080 62.218 63.200 0.164 0.000 0.814 188 S HN 0.535 nan 8.310 nan 0.000 0.477 189 L N 2.526 123.829 121.223 0.135 0.000 2.640 189 L HA 0.271 4.611 4.340 -0.000 0.000 0.280 189 L C 1.743 178.669 176.870 0.094 0.000 1.229 189 L CA 0.786 55.708 54.840 0.138 0.000 0.919 189 L CB -0.413 41.693 42.059 0.077 0.000 1.168 189 L HN 0.650 nan 8.230 nan 0.000 0.496 190 G N 1.655 110.513 108.800 0.096 0.000 2.490 190 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.214 190 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.214 190 G C 0.875 175.797 174.900 0.037 0.000 1.151 190 G CA 0.634 45.769 45.100 0.058 0.000 0.684 190 G HN 0.674 nan 8.290 nan 0.000 0.518 191 T N -1.271 113.302 114.554 0.032 0.000 2.904 191 T HA 0.352 4.702 4.350 -0.000 0.000 0.243 191 T C 1.213 175.893 174.700 -0.033 0.000 1.024 191 T CA 1.686 63.788 62.100 0.004 0.000 1.158 191 T CB -0.062 68.810 68.868 0.006 0.000 0.867 191 T HN 0.659 nan 8.240 nan 0.000 0.429 192 Q N 2.068 121.834 119.800 -0.056 0.000 2.421 192 Q HA 0.366 4.706 4.340 -0.000 0.000 0.255 192 Q C -0.907 174.900 176.000 -0.322 0.000 1.013 192 Q CA 0.488 56.158 55.803 -0.221 0.000 0.895 192 Q CB 0.626 29.179 28.738 -0.307 0.000 1.271 192 Q HN 0.417 nan 8.270 nan 0.000 0.460 193 T N 4.083 118.394 114.554 -0.405 0.000 2.824 193 T HA 0.489 4.839 4.350 -0.000 0.000 0.280 193 T C -1.285 173.142 174.700 -0.454 0.000 0.995 193 T CA -0.162 61.772 62.100 -0.277 0.000 1.009 193 T CB 0.277 69.076 68.868 -0.114 0.000 0.955 193 T HN 0.392 nan 8.240 nan 0.000 0.452 194 Y N 2.521 122.896 120.300 0.125 0.000 2.326 194 Y HA 0.623 5.173 4.550 -0.000 0.000 0.331 194 Y C -0.047 176.014 175.900 0.269 0.000 0.962 194 Y CA -1.026 57.210 58.100 0.226 0.000 1.167 194 Y CB 0.918 39.508 38.460 0.218 0.000 1.148 194 Y HN 0.446 nan 8.280 nan 0.000 0.463 195 I N 3.657 124.460 120.570 0.389 0.000 2.533 195 I HA 0.414 4.583 4.170 -0.000 0.000 0.290 195 I C -0.746 175.331 176.117 -0.066 0.000 1.056 195 I CA -0.929 60.461 61.300 0.150 0.000 1.057 195 I CB 1.620 39.651 38.000 0.052 0.000 1.240 195 I HN 0.657 nan 8.210 nan 0.000 0.423 196 c N 2.635 120.968 118.600 -0.445 0.000 2.295 196 c HA 0.582 5.152 4.570 -0.000 0.000 0.331 196 c C -0.201 173.596 174.090 -0.490 0.000 1.280 196 c CA -0.882 54.860 56.329 -0.978 0.000 1.746 196 c CB -0.648 40.996 42.510 -1.444 0.000 2.328 196 c HN 0.806 nan 8.230 nan 0.000 0.521 197 N N 2.498 120.952 118.700 -0.411 0.000 2.500 197 N HA 0.460 5.200 4.740 -0.000 0.000 0.236 197 N C -0.815 174.552 175.510 -0.238 0.000 1.022 197 N CA -0.375 52.529 53.050 -0.243 0.000 0.935 197 N CB 1.345 39.736 38.487 -0.160 0.000 1.147 197 N HN 0.638 nan 8.380 nan 0.000 0.512 198 V N 2.414 122.203 119.914 -0.209 0.000 2.333 198 V HA 0.271 4.390 4.120 -0.000 0.000 0.274 198 V C -0.114 175.898 176.094 -0.136 0.000 1.028 198 V CA -0.702 61.486 62.300 -0.187 0.000 0.851 198 V CB 0.654 32.360 31.823 -0.196 0.000 1.000 198 V HN 0.648 nan 8.190 nan 0.000 0.456 199 N N 3.139 121.767 118.700 -0.120 0.000 2.400 199 N HA 0.304 5.043 4.740 -0.000 0.000 0.288 199 N C -0.831 174.643 175.510 -0.059 0.000 1.024 199 N CA -0.405 52.595 53.050 -0.083 0.000 0.894 199 N CB 1.127 39.565 38.487 -0.082 0.000 1.173 199 N HN 0.788 nan 8.380 nan 0.000 0.487 200 H N 3.632 122.612 119.070 -0.150 0.000 2.791 200 H HA 0.220 4.776 4.556 -0.000 0.000 0.272 200 H C 0.147 175.421 175.328 -0.090 0.000 1.188 200 H CA -0.258 55.695 56.048 -0.159 0.000 1.436 200 H CB 0.739 30.391 29.762 -0.183 0.000 1.467 200 H HN 0.580 nan 8.280 nan 0.000 0.500 201 K N 2.716 122.936 120.400 -0.301 0.000 2.097 201 K HA -0.060 4.260 4.320 -0.000 0.000 0.206 201 K C -1.004 175.415 176.600 -0.300 0.000 1.049 201 K CA 1.064 57.209 56.287 -0.237 0.000 0.933 201 K CB -0.454 31.948 32.500 -0.164 0.000 0.717 201 K HN 0.456 nan 8.250 nan 0.000 0.442 202 P HA -0.159 nan 4.420 nan 0.000 0.217 202 P C 0.935 178.112 177.300 -0.205 0.000 1.148 202 P CA 1.506 64.392 63.100 -0.356 0.000 0.828 202 P CB 0.082 31.524 31.700 -0.430 0.000 0.783 203 S N -3.226 112.350 115.700 -0.207 0.000 2.602 203 S HA 0.171 4.641 4.470 -0.000 0.000 0.240 203 S C 0.384 175.003 174.600 0.032 0.000 0.992 203 S CA -0.516 57.715 58.200 0.052 0.000 0.971 203 S CB -1.023 62.337 63.200 0.266 0.000 0.855 203 S HN -0.069 nan 8.310 nan 0.000 0.481 204 N N 1.592 120.270 118.700 -0.037 0.000 2.705 204 N HA -0.121 4.619 4.740 -0.000 0.000 0.255 204 N C -1.121 174.389 175.510 0.001 0.000 1.008 204 N CA 1.314 54.349 53.050 -0.026 0.000 0.742 204 N CB -1.680 36.796 38.487 -0.018 0.000 0.906 204 N HN 0.566 nan 8.380 nan 0.000 0.541 205 T N 1.012 115.579 114.554 0.021 0.000 2.833 205 T HA 0.318 4.668 4.350 -0.000 0.000 0.297 205 T C 0.377 175.073 174.700 -0.007 0.000 1.015 205 T CA -0.562 61.553 62.100 0.025 0.000 0.963 205 T CB 1.484 70.395 68.868 0.070 0.000 0.955 205 T HN -0.001 nan 8.240 nan 0.000 0.449 206 K N 3.194 123.577 120.400 -0.027 0.000 2.473 206 K HA 0.520 4.840 4.320 -0.000 0.000 0.246 206 K C -0.763 175.802 176.600 -0.058 0.000 1.011 206 K CA -0.521 55.737 56.287 -0.048 0.000 0.984 206 K CB 1.489 33.961 32.500 -0.047 0.000 1.250 206 K HN 0.321 nan 8.250 nan 0.000 0.454 207 V N 2.232 122.099 119.914 -0.077 0.000 2.539 207 V HA 0.240 4.359 4.120 -0.000 0.000 0.292 207 V C -0.251 175.780 176.094 -0.104 0.000 1.045 207 V CA -0.570 61.677 62.300 -0.087 0.000 0.945 207 V CB 1.635 33.394 31.823 -0.108 0.000 0.993 207 V HN 0.587 nan 8.190 nan 0.000 0.464 208 D N 2.825 123.171 120.400 -0.089 0.000 2.492 208 D HA 0.507 5.147 4.640 -0.000 0.000 0.248 208 D C -0.531 175.721 176.300 -0.079 0.000 1.101 208 D CA -0.562 53.380 54.000 -0.097 0.000 0.840 208 D CB 1.937 42.695 40.800 -0.070 0.000 1.209 208 D HN 0.315 nan 8.370 nan 0.000 0.524 209 K N 1.409 121.751 120.400 -0.097 0.000 2.323 209 K HA 0.350 4.670 4.320 -0.000 0.000 0.259 209 K C -0.551 176.050 176.600 0.001 0.000 0.947 209 K CA -0.745 55.515 56.287 -0.046 0.000 0.819 209 K CB 1.376 33.844 32.500 -0.053 0.000 1.109 209 K HN 0.202 nan 8.250 nan 0.000 0.429 210 R N 3.195 123.723 120.500 0.047 0.000 2.410 210 R HA 0.440 4.780 4.340 -0.000 0.000 0.288 210 R C -1.152 175.233 176.300 0.142 0.000 1.051 210 R CA -0.470 55.691 56.100 0.102 0.000 1.021 210 R CB 0.918 31.267 30.300 0.081 0.000 1.032 210 R HN 0.387 nan 8.270 nan 0.000 0.481 211 V N 4.824 124.869 119.914 0.218 0.000 2.376 211 V HA 0.296 4.416 4.120 -0.000 0.000 0.287 211 V C -0.671 175.542 176.094 0.199 0.000 1.015 211 V CA -0.617 61.815 62.300 0.219 0.000 0.834 211 V CB 1.534 33.539 31.823 0.303 0.000 1.001 211 V HN 0.825 nan 8.190 nan 0.000 0.428 212 E N 5.178 125.462 120.200 0.140 0.000 2.244 212 E HA 0.573 4.923 4.350 -0.000 0.000 0.266 212 E C -2.520 174.131 176.600 0.084 0.000 0.914 212 E CA -1.945 54.526 56.400 0.118 0.000 0.794 212 E CB 1.597 31.354 29.700 0.095 0.000 1.210 212 E HN 0.408 nan 8.360 nan 0.000 0.414 213 P HA 0.000 nan 4.420 nan 0.000 0.216 213 P CA 0.000 63.128 63.100 0.046 0.000 0.800 213 P CB 0.000 31.726 31.700 0.044 0.000 0.726