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 3mme_1_H DATA FIRST_RESID 1 DATA SEQUENCE QEQLVESGGG VVQPGGSLRL ScLASGFTFH KYGMHWVRQA PGKGLEWVAL DATA SEQUENCE IDDGMRKYHS DSMWGRVTIS RDNSKNTLYL QLKVEDTAMF FcAREAGGPM DATA SEQUENCE DVWGKGTTVT VSSASTKGPS VFPLAPSSKS XXGGTAALGc 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 0.000 176.061 176.000 0.102 0.000 1.003 1 Q CA 0.000 55.842 55.803 0.064 0.000 1.022 1 Q CB 0.000 28.769 28.738 0.052 0.000 1.108 2 E N 2.022 122.297 120.200 0.126 0.000 2.729 2 E HA -0.095 4.255 4.350 -0.000 0.000 0.246 2 E C -0.549 176.141 176.600 0.150 0.000 0.984 2 E CA 0.630 57.147 56.400 0.195 0.000 0.951 2 E CB 0.168 29.890 29.700 0.036 0.000 0.914 2 E HN 0.221 nan 8.360 nan 0.000 0.509 3 Q N 3.498 123.429 119.800 0.219 0.000 2.391 3 Q HA 0.438 4.778 4.340 -0.000 0.000 0.279 3 Q C -1.910 174.189 176.000 0.165 0.000 1.028 3 Q CA -0.666 55.223 55.803 0.145 0.000 0.836 3 Q CB 1.481 30.274 28.738 0.091 0.000 1.414 3 Q HN 0.547 nan 8.270 nan 0.000 0.397 4 L N 2.773 124.070 121.223 0.123 0.000 2.386 4 L HA 0.717 5.057 4.340 -0.000 0.000 0.271 4 L C -0.707 176.209 176.870 0.077 0.000 0.993 4 L CA -1.148 53.750 54.840 0.097 0.000 0.819 4 L CB 2.198 44.310 42.059 0.088 0.000 1.294 4 L HN 0.525 nan 8.230 nan 0.000 0.414 5 V N -0.898 119.042 119.914 0.044 0.000 2.444 5 V HA 0.610 4.730 4.120 -0.000 0.000 0.294 5 V C -0.632 175.492 176.094 0.050 0.000 1.022 5 V CA -0.654 61.676 62.300 0.050 0.000 0.850 5 V CB 1.636 33.477 31.823 0.031 0.000 0.992 5 V HN 0.736 nan 8.190 nan 0.000 0.426 6 E N 3.821 124.070 120.200 0.081 0.000 2.249 6 E HA 0.766 5.116 4.350 -0.000 0.000 0.280 6 E C -0.157 176.504 176.600 0.103 0.000 1.016 6 E CA 0.228 56.697 56.400 0.115 0.000 0.830 6 E CB 1.633 31.425 29.700 0.153 0.000 1.081 6 E HN 1.255 nan 8.360 nan 0.000 0.395 7 S N 1.742 117.512 115.700 0.117 0.000 2.588 7 S HA 0.721 5.190 4.470 -0.000 0.000 0.269 7 S C 0.360 175.012 174.600 0.086 0.000 1.157 7 S CA -0.385 57.866 58.200 0.085 0.000 0.824 7 S CB 1.303 64.540 63.200 0.062 0.000 1.126 7 S HN 1.124 nan 8.310 nan 0.000 0.464 8 G N -0.397 108.436 108.800 0.056 0.000 2.154 8 G HA2 0.165 4.125 3.960 -0.000 0.000 0.186 8 G HA3 0.165 4.125 3.960 -0.000 0.000 0.186 8 G C 0.500 175.404 174.900 0.007 0.000 1.000 8 G CA -0.000 45.121 45.100 0.036 0.000 0.664 8 G HN 1.450 nan 8.290 nan 0.000 0.513 9 G N -1.070 107.741 108.800 0.019 0.000 2.522 9 G HA2 0.959 4.919 3.960 -0.000 0.000 0.304 9 G HA3 0.959 4.919 3.960 -0.000 0.000 0.304 9 G C 0.581 175.493 174.900 0.019 0.000 1.210 9 G CA 0.627 45.733 45.100 0.011 0.000 0.960 9 G HN 1.689 nan 8.290 nan 0.000 0.497 10 G N -2.281 106.534 108.800 0.026 0.000 2.403 10 G HA2 0.391 4.351 3.960 -0.000 0.000 0.223 10 G HA3 0.391 4.351 3.960 -0.000 0.000 0.223 10 G C -1.580 173.351 174.900 0.052 0.000 1.287 10 G CA 0.034 45.156 45.100 0.037 0.000 0.982 10 G HN 1.190 nan 8.290 nan 0.000 0.471 11 V N 0.926 120.879 119.914 0.064 0.000 2.483 11 V HA 0.754 4.874 4.120 -0.000 0.000 0.295 11 V C 0.453 176.592 176.094 0.075 0.000 1.035 11 V CA -0.097 62.261 62.300 0.095 0.000 0.896 11 V CB 0.926 32.836 31.823 0.146 0.000 0.986 11 V HN 1.541 nan 8.190 nan 0.000 0.447 12 V N 1.570 121.524 119.914 0.067 0.000 3.130 12 V HA 0.647 4.766 4.120 -0.000 0.000 0.310 12 V C -0.874 175.238 176.094 0.030 0.000 1.158 12 V CA -1.000 61.321 62.300 0.035 0.000 1.029 12 V CB 2.179 34.005 31.823 0.004 0.000 1.057 12 V HN 0.674 nan 8.190 nan 0.000 0.436 13 Q N 1.342 121.149 119.800 0.010 0.000 2.293 13 Q HA 0.471 4.811 4.340 -0.000 0.000 0.251 13 Q C -2.542 173.452 176.000 -0.010 0.000 0.930 13 Q CA -1.692 54.108 55.803 -0.004 0.000 0.893 13 Q CB 1.179 29.911 28.738 -0.011 0.000 1.215 13 Q HN 0.582 nan 8.270 nan 0.000 0.425 14 P HA 0.057 nan 4.420 nan 0.000 0.269 14 P C 0.611 177.899 177.300 -0.020 0.000 1.209 14 P CA 0.616 63.706 63.100 -0.017 0.000 0.776 14 P CB 0.486 32.172 31.700 -0.023 0.000 0.876 15 G N 0.995 109.783 108.800 -0.020 0.000 2.212 15 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.266 15 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.266 15 G C 0.666 175.551 174.900 -0.024 0.000 0.978 15 G CA 0.099 45.185 45.100 -0.022 0.000 0.632 15 G HN 0.904 nan 8.290 nan 0.000 0.537 16 G N -0.582 108.203 108.800 -0.025 0.000 2.580 16 G HA2 0.561 4.521 3.960 -0.000 0.000 0.278 16 G HA3 0.561 4.521 3.960 -0.000 0.000 0.278 16 G C -0.066 174.812 174.900 -0.036 0.000 1.212 16 G CA 0.661 45.745 45.100 -0.027 0.000 0.939 16 G HN 0.723 nan 8.290 nan 0.000 0.513 17 S N -1.066 114.609 115.700 -0.041 0.000 2.509 17 S HA 0.633 5.103 4.470 -0.000 0.000 0.297 17 S C -0.912 173.650 174.600 -0.063 0.000 1.118 17 S CA -0.389 57.779 58.200 -0.054 0.000 1.074 17 S CB 1.436 64.606 63.200 -0.050 0.000 1.038 17 S HN 0.547 nan 8.310 nan 0.000 0.498 18 L N 2.889 124.059 121.223 -0.089 0.000 2.376 18 L HA 0.731 5.071 4.340 -0.000 0.000 0.258 18 L C -0.927 175.866 176.870 -0.128 0.000 1.013 18 L CA -0.516 54.260 54.840 -0.106 0.000 0.822 18 L CB 1.957 43.936 42.059 -0.133 0.000 1.388 18 L HN 0.707 nan 8.230 nan 0.000 0.413 19 R N 4.052 124.486 120.500 -0.110 0.000 2.518 19 R HA 0.601 4.940 4.340 -0.000 0.000 0.296 19 R C -1.872 174.397 176.300 -0.051 0.000 1.080 19 R CA -0.551 55.494 56.100 -0.091 0.000 0.922 19 R CB 0.901 31.170 30.300 -0.052 0.000 1.184 19 R HN 0.762 nan 8.270 nan 0.000 0.445 20 L N 2.479 123.633 121.223 -0.115 0.000 2.439 20 L HA 0.540 4.880 4.340 -0.000 0.000 0.259 20 L C -0.042 176.959 176.870 0.218 0.000 1.129 20 L CA -0.746 54.076 54.840 -0.029 0.000 0.803 20 L CB 1.791 43.702 42.059 -0.246 0.000 1.161 20 L HN 0.768 nan 8.230 nan 0.000 0.462 21 S N -0.073 115.790 115.700 0.273 0.000 2.677 21 S HA 0.348 4.818 4.470 -0.000 0.000 0.283 21 S C -0.940 173.744 174.600 0.140 0.000 1.159 21 S CA -0.848 57.477 58.200 0.208 0.000 1.001 21 S CB 1.166 64.477 63.200 0.185 0.000 1.032 21 S HN 0.623 nan 8.310 nan 0.000 0.487 22 c N 4.546 123.176 118.600 0.049 0.000 2.358 22 c HA 0.813 5.383 4.570 -0.000 0.000 0.342 22 c C -0.222 173.781 174.090 -0.145 0.000 1.234 22 c CA -0.631 55.670 56.329 -0.047 0.000 1.969 22 c CB 0.135 42.533 42.510 -0.185 0.000 2.346 22 c HN 1.000 nan 8.230 nan 0.000 0.525 23 L N 5.751 126.906 121.223 -0.113 0.000 2.381 23 L HA 0.784 5.124 4.340 -0.000 0.000 0.274 23 L C 0.046 176.828 176.870 -0.146 0.000 0.988 23 L CA 0.033 54.769 54.840 -0.173 0.000 0.824 23 L CB 1.431 43.416 42.059 -0.123 0.000 1.263 23 L HN 0.871 nan 8.230 nan 0.000 0.410 24 A N 3.239 125.904 122.820 -0.260 0.000 2.263 24 A HA 0.978 5.298 4.320 -0.000 0.000 0.318 24 A C -0.644 176.780 177.584 -0.266 0.000 1.111 24 A CA 0.123 52.046 52.037 -0.190 0.000 0.901 24 A CB 1.423 20.305 19.000 -0.198 0.000 1.280 24 A HN 0.976 nan 8.150 nan 0.000 0.503 25 S N -2.678 112.862 115.700 -0.266 0.000 2.715 25 S HA 0.514 4.983 4.470 -0.000 0.000 0.290 25 S C 0.135 174.690 174.600 -0.075 0.000 1.008 25 S CA 0.143 58.218 58.200 -0.207 0.000 0.850 25 S CB 0.367 63.508 63.200 -0.097 0.000 1.059 25 S HN 2.728 nan 8.310 nan 0.000 0.455 26 G N 0.474 109.244 108.800 -0.050 0.000 2.157 26 G HA2 0.045 4.005 3.960 -0.000 0.000 0.248 26 G HA3 0.045 4.005 3.960 -0.000 0.000 0.248 26 G C -0.185 174.841 174.900 0.209 0.000 0.979 26 G CA 0.688 45.838 45.100 0.084 0.000 0.650 26 G HN 2.197 nan 8.290 nan 0.000 0.529 27 F N -2.097 117.878 119.950 0.042 0.000 2.719 27 F HA 0.653 5.180 4.527 -0.000 0.000 0.309 27 F C -0.064 175.808 175.800 0.121 0.000 1.138 27 F CA -0.818 57.224 58.000 0.069 0.000 0.943 27 F CB 0.355 39.365 39.000 0.017 0.000 1.304 27 F HN 0.111 nan 8.300 nan 0.000 0.445 28 T N 2.914 117.659 114.554 0.318 0.000 2.771 28 T HA 0.052 4.401 4.350 -0.000 0.000 0.277 28 T C 0.667 175.477 174.700 0.184 0.000 0.919 28 T CA 0.010 62.161 62.100 0.085 0.000 1.163 28 T CB -0.314 68.515 68.868 -0.065 0.000 0.876 28 T HN 0.596 nan 8.240 nan 0.000 0.545 29 F N 3.622 123.476 119.950 -0.161 0.000 2.069 29 F HA -0.166 4.361 4.527 -0.001 0.000 0.298 29 F C 2.210 178.067 175.800 0.095 0.000 1.113 29 F CA 1.616 59.602 58.000 -0.023 0.000 1.214 29 F CB -0.455 38.463 39.000 -0.137 0.000 0.978 29 F HN 0.828 nan 8.300 nan 0.000 0.474 30 H N -1.452 117.656 119.070 0.063 0.000 2.568 30 H HA 0.144 4.700 4.556 -0.000 0.000 0.275 30 H C 1.343 176.602 175.328 -0.114 0.000 1.028 30 H CA 0.755 56.764 56.048 -0.064 0.000 1.173 30 H CB -0.681 29.102 29.762 0.035 0.000 1.335 30 H HN 0.294 nan 8.280 nan 0.000 0.614 31 K N -0.357 119.847 120.400 -0.327 0.000 2.360 31 K HA 0.125 4.444 4.320 -0.000 0.000 0.196 31 K C -0.713 175.560 176.600 -0.546 0.000 1.049 31 K CA -0.058 55.965 56.287 -0.439 0.000 1.049 31 K CB 0.593 32.712 32.500 -0.636 0.000 0.881 31 K HN 0.232 nan 8.250 nan 0.000 0.542 32 Y N 0.080 120.295 120.300 -0.143 0.000 2.528 32 Y HA 0.477 5.027 4.550 -0.000 0.000 0.335 32 Y C 0.913 176.696 175.900 -0.196 0.000 1.093 32 Y CA -1.226 56.784 58.100 -0.150 0.000 1.134 32 Y CB 1.196 39.564 38.460 -0.154 0.000 1.253 32 Y HN -0.119 nan 8.280 nan 0.000 0.478 33 G N 1.449 110.250 108.800 0.002 0.000 2.504 33 G HA2 0.584 4.544 3.960 -0.000 0.000 0.288 33 G HA3 0.584 4.544 3.960 -0.000 0.000 0.288 33 G C -0.855 173.954 174.900 -0.151 0.000 1.182 33 G CA -0.686 44.353 45.100 -0.101 0.000 0.894 33 G HN 0.318 nan 8.290 nan 0.000 0.521 34 M N 0.500 119.956 119.600 -0.240 0.000 2.518 34 M HA 0.412 4.892 4.480 -0.000 0.000 0.300 34 M C -0.982 175.098 176.300 -0.367 0.000 1.175 34 M CA -0.665 54.495 55.300 -0.233 0.000 0.890 34 M CB 2.255 34.768 32.600 -0.145 0.000 1.710 34 M HN 0.545 nan 8.290 nan 0.000 0.453 35 H N -0.295 118.692 119.070 -0.139 0.000 2.679 35 H HA 0.443 4.999 4.556 -0.000 0.000 0.367 35 H C -1.510 173.714 175.328 -0.175 0.000 1.162 35 H CA -0.271 55.754 56.048 -0.039 0.000 1.181 35 H CB 1.921 31.695 29.762 0.021 0.000 1.693 35 H HN 0.667 nan 8.280 nan 0.000 0.538 36 W N 1.392 122.809 121.300 0.194 0.000 2.532 36 W HA 0.473 5.133 4.660 -0.001 0.000 0.321 36 W C -0.761 175.866 176.519 0.181 0.000 1.037 36 W CA -0.532 56.928 57.345 0.191 0.000 1.220 36 W CB 1.590 31.152 29.460 0.170 0.000 1.361 36 W HN 0.131 nan 8.180 nan 0.000 0.468 37 V N 4.413 124.622 119.914 0.492 0.000 2.531 37 V HA 0.555 4.675 4.120 -0.000 0.000 0.301 37 V C -0.081 176.218 176.094 0.342 0.000 1.034 37 V CA -1.259 61.285 62.300 0.408 0.000 0.865 37 V CB 1.435 33.546 31.823 0.480 0.000 0.995 37 V HN 0.586 nan 8.190 nan 0.000 0.424 38 R N 3.421 123.968 120.500 0.078 0.000 2.720 38 R HA 0.802 5.142 4.340 -0.000 0.000 0.272 38 R C -0.731 175.539 176.300 -0.051 0.000 0.991 38 R CA -0.763 55.175 56.100 -0.270 0.000 1.010 38 R CB 1.886 31.727 30.300 -0.765 0.000 1.141 38 R HN 0.688 nan 8.270 nan 0.000 0.494 39 Q N 2.238 121.982 119.800 -0.092 0.000 2.878 39 Q HA 0.351 4.690 4.340 -0.000 0.000 0.232 39 Q C -1.407 174.590 176.000 -0.004 0.000 0.893 39 Q CA -0.471 55.355 55.803 0.038 0.000 0.742 39 Q CB 1.764 30.632 28.738 0.218 0.000 1.354 39 Q HN 0.896 nan 8.270 nan 0.000 0.466 40 A N 4.219 127.030 122.820 -0.014 0.000 2.520 40 A HA 0.328 4.647 4.320 -0.000 0.000 0.235 40 A C -2.199 175.406 177.584 0.034 0.000 1.065 40 A CA -0.670 51.372 52.037 0.009 0.000 0.764 40 A CB -0.298 18.711 19.000 0.016 0.000 1.002 40 A HN 0.565 nan 8.150 nan 0.000 0.502 41 P HA 0.125 nan 4.420 nan 0.000 0.258 41 P C 1.065 178.396 177.300 0.051 0.000 1.172 41 P CA 2.084 65.217 63.100 0.055 0.000 0.762 41 P CB 0.225 31.962 31.700 0.063 0.000 0.764 42 G N 1.764 110.597 108.800 0.054 0.000 2.186 42 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.266 42 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.266 42 G C 0.492 175.415 174.900 0.037 0.000 0.982 42 G CA 0.354 45.482 45.100 0.046 0.000 0.670 42 G HN 0.443 nan 8.290 nan 0.000 0.533 43 K N 0.188 120.611 120.400 0.037 0.000 2.632 43 K HA 0.696 5.016 4.320 -0.000 0.000 0.267 43 K C 1.060 177.678 176.600 0.031 0.000 1.028 43 K CA 0.084 56.390 56.287 0.031 0.000 1.045 43 K CB -0.116 32.402 32.500 0.030 0.000 1.400 43 K HN 0.356 nan 8.250 nan 0.000 0.522 44 G N -0.082 108.734 108.800 0.028 0.000 2.488 44 G HA2 0.492 4.452 3.960 -0.000 0.000 0.318 44 G HA3 0.492 4.452 3.960 -0.000 0.000 0.318 44 G C -0.349 174.575 174.900 0.039 0.000 1.188 44 G CA -0.777 44.337 45.100 0.024 0.000 0.944 44 G HN 0.276 nan 8.290 nan 0.000 0.495 45 L N -0.011 121.233 121.223 0.035 0.000 2.461 45 L HA 0.297 4.637 4.340 -0.000 0.000 0.272 45 L C 0.501 177.428 176.870 0.096 0.000 1.197 45 L CA 0.315 55.197 54.840 0.071 0.000 0.836 45 L CB 0.860 42.947 42.059 0.047 0.000 1.105 45 L HN 0.573 nan 8.230 nan 0.000 0.477 46 E N 1.930 122.207 120.200 0.128 0.000 2.278 46 E HA 0.130 4.480 4.350 -0.000 0.000 0.272 46 E C -1.641 175.092 176.600 0.222 0.000 0.890 46 E CA -0.809 55.678 56.400 0.146 0.000 0.770 46 E CB 1.343 31.091 29.700 0.080 0.000 1.212 46 E HN 0.448 nan 8.360 nan 0.000 0.415 47 W N 5.516 126.864 121.300 0.080 0.000 2.216 47 W HA 0.233 4.893 4.660 -0.000 0.000 0.326 47 W C -0.383 176.221 176.519 0.141 0.000 1.319 47 W CA 0.003 57.417 57.345 0.115 0.000 1.213 47 W CB 1.029 30.539 29.460 0.083 0.000 1.171 47 W HN 0.406 nan 8.180 nan 0.000 0.557 48 V N 4.367 123.980 119.914 -0.503 0.000 2.840 48 V HA 0.534 4.654 4.120 -0.000 0.000 0.234 48 V C 0.596 176.198 176.094 -0.819 0.000 1.159 48 V CA 0.811 62.849 62.300 -0.437 0.000 1.194 48 V CB -0.502 31.316 31.823 -0.009 0.000 0.971 48 V HN 0.694 nan 8.190 nan 0.000 0.494 49 A N 0.083 122.467 122.820 -0.726 0.000 2.608 49 A HA 0.771 5.090 4.320 -0.000 0.000 0.292 49 A C -2.244 175.349 177.584 0.015 0.000 1.066 49 A CA -0.337 51.438 52.037 -0.438 0.000 0.676 49 A CB 1.915 20.918 19.000 0.006 0.000 1.277 49 A HN 0.362 nan 8.150 nan 0.000 0.413 50 L N 1.808 123.139 121.223 0.180 0.000 2.409 50 L HA 0.853 5.193 4.340 -0.000 0.000 0.272 50 L C -0.908 176.007 176.870 0.075 0.000 0.980 50 L CA -0.306 54.594 54.840 0.099 0.000 0.826 50 L CB 1.259 43.461 42.059 0.238 0.000 1.268 50 L HN 0.912 nan 8.230 nan 0.000 0.407 51 I N 2.077 122.630 120.570 -0.029 0.000 3.941 51 I HA 0.434 4.604 4.170 -0.000 0.000 0.253 51 I C 0.397 176.510 176.117 -0.007 0.000 1.212 51 I CA -0.329 60.990 61.300 0.033 0.000 1.245 51 I CB 1.649 39.686 38.000 0.060 0.000 1.413 51 I HN 0.871 nan 8.210 nan 0.000 0.491 52 D N -0.038 120.334 120.400 -0.047 0.000 2.144 52 D HA -0.166 4.474 4.640 -0.000 0.000 0.207 52 D C 1.175 177.450 176.300 -0.041 0.000 0.970 52 D CA 1.286 55.238 54.000 -0.079 0.000 0.853 52 D CB -0.704 40.046 40.800 -0.084 0.000 1.007 52 D HN 0.603 nan 8.370 nan 0.000 0.469 53 D N -0.694 119.704 120.400 -0.004 0.000 2.355 53 D HA 0.125 4.765 4.640 -0.000 0.000 0.218 53 D C 1.736 178.056 176.300 0.033 0.000 1.004 53 D CA 0.776 54.788 54.000 0.020 0.000 0.880 53 D CB -0.328 40.483 40.800 0.019 0.000 0.911 53 D HN 0.429 nan 8.370 nan 0.000 0.528 54 G N 0.463 109.282 108.800 0.032 0.000 2.148 54 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.254 54 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.254 54 G C 0.792 175.720 174.900 0.047 0.000 0.981 54 G CA 0.542 45.673 45.100 0.052 0.000 0.670 54 G HN 0.396 nan 8.290 nan 0.000 0.528 55 M N -0.537 119.083 119.600 0.034 0.000 2.431 55 M HA 0.246 4.725 4.480 -0.000 0.000 0.237 55 M C 0.975 177.281 176.300 0.010 0.000 1.130 55 M CA 0.489 55.803 55.300 0.023 0.000 1.002 55 M CB 0.340 32.952 32.600 0.020 0.000 1.524 55 M HN 0.169 nan 8.290 nan 0.000 0.482 56 R N 0.736 121.246 120.500 0.018 0.000 2.538 56 R HA 0.506 4.846 4.340 -0.000 0.000 0.292 56 R C -1.049 175.240 176.300 -0.018 0.000 1.008 56 R CA -0.524 55.567 56.100 -0.014 0.000 0.896 56 R CB 2.381 32.722 30.300 0.068 0.000 1.187 56 R HN 0.066 nan 8.270 nan 0.000 0.440 57 K N 2.320 122.610 120.400 -0.183 0.000 2.385 57 K HA 0.494 4.814 4.320 -0.000 0.000 0.248 57 K C -1.361 174.961 176.600 -0.463 0.000 0.955 57 K CA -0.799 55.376 56.287 -0.187 0.000 0.816 57 K CB 2.293 34.704 32.500 -0.150 0.000 1.250 57 K HN 0.396 nan 8.250 nan 0.000 0.434 58 Y N 0.307 120.462 120.300 -0.241 0.000 2.421 58 Y HA 0.340 4.889 4.550 -0.000 0.000 0.339 58 Y C -0.419 175.303 175.900 -0.297 0.000 0.996 58 Y CA -0.879 57.167 58.100 -0.089 0.000 1.046 58 Y CB 1.885 40.467 38.460 0.202 0.000 1.226 58 Y HN 0.598 nan 8.280 nan 0.000 0.445 59 H N -0.590 118.595 119.070 0.193 0.000 2.731 59 H HA 0.463 5.018 4.556 -0.000 0.000 0.368 59 H C -0.696 174.603 175.328 -0.047 0.000 1.168 59 H CA -1.140 54.869 56.048 -0.064 0.000 1.181 59 H CB 1.940 31.672 29.762 -0.050 0.000 1.743 59 H HN 0.531 nan 8.280 nan 0.000 0.547 60 S N 0.367 115.985 115.700 -0.137 0.000 2.549 60 S HA -0.029 4.440 4.470 -0.000 0.000 0.279 60 S C 0.608 175.196 174.600 -0.020 0.000 1.321 60 S CA -0.666 57.541 58.200 0.013 0.000 1.054 60 S CB 0.266 63.413 63.200 -0.090 0.000 0.899 60 S HN 0.601 nan 8.310 nan 0.000 0.497 61 D N 2.842 123.235 120.400 -0.011 0.000 2.310 61 D HA -0.069 4.571 4.640 -0.000 0.000 0.212 61 D C 1.715 177.674 176.300 -0.567 0.000 0.965 61 D CA 1.243 55.135 54.000 -0.180 0.000 0.879 61 D CB -0.106 40.630 40.800 -0.106 0.000 0.921 61 D HN 0.657 nan 8.370 nan 0.000 0.510 62 S N -0.691 114.703 115.700 -0.510 0.000 2.575 62 S HA 0.061 4.531 4.470 -0.000 0.000 0.215 62 S C 1.657 175.823 174.600 -0.722 0.000 0.966 62 S CA -0.147 57.571 58.200 -0.803 0.000 0.911 62 S CB 0.144 63.145 63.200 -0.331 0.000 0.780 62 S HN -0.015 nan 8.310 nan 0.000 0.514 63 M N 0.039 119.400 119.600 -0.399 0.000 2.595 63 M HA 0.213 4.693 4.480 -0.000 0.000 0.248 63 M C -0.148 176.146 176.300 -0.011 0.000 1.119 63 M CA -0.008 55.202 55.300 -0.150 0.000 1.079 63 M CB -1.585 30.959 32.600 -0.094 0.000 1.472 63 M HN 0.594 nan 8.290 nan 0.000 0.501 64 W N 0.743 122.047 121.300 0.007 0.000 4.973 64 W HA -0.242 4.417 4.660 -0.000 0.000 0.350 64 W C 1.248 177.749 176.519 -0.030 0.000 1.280 64 W CA 0.260 57.604 57.345 -0.002 0.000 0.854 64 W CB -2.584 26.876 29.460 -0.001 0.000 2.367 64 W HN 0.581 nan 8.180 nan 0.000 1.511 65 G N -0.592 108.246 108.800 0.064 0.000 2.198 65 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.260 65 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.260 65 G C 0.977 175.850 174.900 -0.044 0.000 1.025 65 G CA 0.328 45.408 45.100 -0.035 0.000 0.769 65 G HN 0.510 nan 8.290 nan 0.000 0.507 66 R N -0.829 119.666 120.500 -0.009 0.000 2.297 66 R HA 0.290 4.630 4.340 -0.000 0.000 0.197 66 R C 1.156 177.409 176.300 -0.079 0.000 0.943 66 R CA 0.993 57.084 56.100 -0.015 0.000 1.038 66 R CB 0.412 30.738 30.300 0.043 0.000 0.957 66 R HN 0.741 nan 8.270 nan 0.000 0.484 67 V N -2.333 117.492 119.914 -0.147 0.000 2.769 67 V HA 0.615 4.735 4.120 -0.000 0.000 0.312 67 V C -0.469 175.447 176.094 -0.296 0.000 1.061 67 V CA -0.671 61.520 62.300 -0.183 0.000 0.931 67 V CB 2.243 33.984 31.823 -0.136 0.000 1.010 67 V HN -0.157 nan 8.190 nan 0.000 0.433 68 T N 5.391 119.843 114.554 -0.171 0.000 2.879 68 T HA 0.566 4.916 4.350 -0.000 0.000 0.290 68 T C -0.603 174.153 174.700 0.094 0.000 0.993 68 T CA -0.114 61.945 62.100 -0.068 0.000 0.975 68 T CB 1.478 70.316 68.868 -0.051 0.000 0.981 68 T HN 0.909 nan 8.240 nan 0.000 0.439 69 I N 3.508 124.267 120.570 0.316 0.000 2.392 69 I HA 0.701 4.871 4.170 -0.000 0.000 0.295 69 I C -0.100 176.171 176.117 0.257 0.000 0.985 69 I CA -0.006 61.468 61.300 0.289 0.000 1.221 69 I CB 0.869 39.070 38.000 0.335 0.000 1.366 69 I HN 0.835 nan 8.210 nan 0.000 0.467 70 S N 6.952 122.833 115.700 0.302 0.000 2.671 70 S HA 0.785 5.254 4.470 -0.000 0.000 0.277 70 S C -1.003 173.825 174.600 0.381 0.000 1.165 70 S CA -1.027 57.341 58.200 0.280 0.000 0.822 70 S CB 2.188 65.519 63.200 0.219 0.000 1.150 70 S HN 0.889 nan 8.310 nan 0.000 0.479 71 R N -0.317 120.395 120.500 0.352 0.000 2.680 71 R HA 0.667 5.007 4.340 -0.000 0.000 0.269 71 R C -2.396 174.124 176.300 0.367 0.000 1.026 71 R CA -0.677 55.653 56.100 0.384 0.000 0.889 71 R CB 1.376 31.855 30.300 0.299 0.000 1.241 71 R HN 0.556 nan 8.270 nan 0.000 0.463 72 D N 1.174 121.805 120.400 0.385 0.000 2.404 72 D HA 0.232 4.872 4.640 -0.000 0.000 0.267 72 D C -0.208 176.248 176.300 0.260 0.000 1.194 72 D CA -0.534 53.645 54.000 0.300 0.000 0.910 72 D CB 0.871 41.879 40.800 0.346 0.000 1.090 72 D HN 0.532 nan 8.370 nan 0.000 0.511 73 N N 0.461 119.344 118.700 0.305 0.000 2.334 73 N HA -0.170 4.569 4.740 -0.000 0.000 0.187 73 N C 1.624 177.269 175.510 0.226 0.000 1.016 73 N CA 1.075 54.359 53.050 0.389 0.000 0.879 73 N CB 0.063 38.726 38.487 0.293 0.000 0.965 73 N HN 0.459 nan 8.380 nan 0.000 0.438 74 S N -0.523 115.252 115.700 0.125 0.000 2.515 74 S HA 0.072 4.542 4.470 -0.000 0.000 0.231 74 S C 1.353 175.969 174.600 0.026 0.000 0.987 74 S CA 0.574 58.812 58.200 0.063 0.000 0.936 74 S CB 0.090 63.317 63.200 0.045 0.000 0.766 74 S HN 0.234 nan 8.310 nan 0.000 0.528 75 K N 0.503 120.908 120.400 0.007 0.000 2.374 75 K HA 0.253 4.573 4.320 -0.000 0.000 0.202 75 K C -0.459 176.001 176.600 -0.234 0.000 1.040 75 K CA -0.151 56.099 56.287 -0.063 0.000 1.085 75 K CB 0.138 32.637 32.500 -0.001 0.000 0.873 75 K HN 0.138 nan 8.250 nan 0.000 0.539 76 N N 1.744 120.226 118.700 -0.364 0.000 2.716 76 N HA -0.139 4.601 4.740 -0.000 0.000 0.250 76 N C -1.361 173.420 175.510 -1.215 0.000 1.033 76 N CA 1.197 53.613 53.050 -1.056 0.000 0.727 76 N CB -1.190 36.893 38.487 -0.674 0.000 0.950 76 N HN 0.094 nan 8.380 nan 0.000 0.541 77 T N 0.215 114.286 114.554 -0.806 0.000 2.886 77 T HA 0.582 4.932 4.350 -0.000 0.000 0.292 77 T C -0.427 174.045 174.700 -0.380 0.000 1.012 77 T CA -0.606 61.159 62.100 -0.557 0.000 0.982 77 T CB 2.136 70.731 68.868 -0.454 0.000 1.018 77 T HN 0.166 nan 8.240 nan 0.000 0.451 78 L N 3.692 124.745 121.223 -0.283 0.000 2.317 78 L HA 0.711 5.050 4.340 -0.000 0.000 0.281 78 L C -1.724 175.090 176.870 -0.092 0.000 1.024 78 L CA -0.454 54.361 54.840 -0.041 0.000 0.810 78 L CB 0.686 42.783 42.059 0.064 0.000 1.240 78 L HN 0.598 nan 8.230 nan 0.000 0.427 79 Y N 4.673 125.227 120.300 0.423 0.000 2.485 79 Y HA 0.717 5.267 4.550 -0.000 0.000 0.345 79 Y C -0.698 175.417 175.900 0.359 0.000 0.998 79 Y CA -0.808 57.517 58.100 0.375 0.000 1.059 79 Y CB 1.971 40.539 38.460 0.181 0.000 1.234 79 Y HN 0.535 nan 8.280 nan 0.000 0.461 80 L N 2.398 123.696 121.223 0.125 0.000 2.401 80 L HA 0.631 4.971 4.340 -0.000 0.000 0.266 80 L C -1.316 175.394 176.870 -0.267 0.000 0.991 80 L CA -0.549 54.064 54.840 -0.379 0.000 0.818 80 L CB 2.331 43.498 42.059 -1.487 0.000 1.321 80 L HN 0.768 nan 8.230 nan 0.000 0.413 81 Q N 3.700 123.371 119.800 -0.214 0.000 2.305 81 Q HA 0.842 5.182 4.340 -0.000 0.000 0.271 81 Q C -2.116 173.781 176.000 -0.173 0.000 1.046 81 Q CA -0.509 55.194 55.803 -0.167 0.000 0.798 81 Q CB 1.894 30.575 28.738 -0.095 0.000 1.286 81 Q HN 0.769 nan 8.270 nan 0.000 0.435 82 L N 1.778 122.991 121.223 -0.016 0.000 2.775 82 L HA 0.605 4.945 4.340 -0.000 0.000 0.263 82 L C -1.383 175.490 176.870 0.006 0.000 1.017 82 L CA -0.882 53.954 54.840 -0.006 0.000 0.891 82 L CB 2.683 44.734 42.059 -0.014 0.000 1.482 82 L HN 0.558 nan 8.230 nan 0.000 0.410 83 K N -0.217 120.197 120.400 0.023 0.000 2.443 83 K HA 0.466 4.786 4.320 -0.000 0.000 0.251 83 K C 0.265 176.883 176.600 0.029 0.000 0.972 83 K CA -0.911 55.389 56.287 0.022 0.000 0.833 83 K CB 2.612 35.131 32.500 0.032 0.000 1.317 83 K HN 0.225 nan 8.250 nan 0.000 0.441 84 V N 1.346 121.269 119.914 0.015 0.000 2.594 84 V HA -0.205 3.915 4.120 -0.000 0.000 0.253 84 V C 1.105 177.216 176.094 0.028 0.000 1.069 84 V CA 1.791 64.099 62.300 0.014 0.000 1.082 84 V CB -0.653 31.164 31.823 -0.010 0.000 0.680 84 V HN 0.712 nan 8.190 nan 0.000 0.469 85 E N -0.235 119.986 120.200 0.036 0.000 2.511 85 E HA -0.081 4.268 4.350 -0.000 0.000 0.196 85 E C 1.324 177.967 176.600 0.071 0.000 1.066 85 E CA 0.404 56.832 56.400 0.047 0.000 0.871 85 E CB -0.197 29.533 29.700 0.050 0.000 0.863 85 E HN 0.537 nan 8.360 nan 0.000 0.520 86 D N 0.486 120.938 120.400 0.086 0.000 2.328 86 D HA -0.011 4.629 4.640 -0.000 0.000 0.226 86 D C -0.181 176.226 176.300 0.178 0.000 1.066 86 D CA 0.381 54.463 54.000 0.137 0.000 0.861 86 D CB 0.120 40.998 40.800 0.128 0.000 0.912 86 D HN 0.033 nan 8.370 nan 0.000 0.521 87 T N 1.412 116.039 114.554 0.120 0.000 2.817 87 T HA 0.439 4.789 4.350 -0.000 0.000 0.295 87 T C 0.230 174.995 174.700 0.108 0.000 0.958 87 T CA -0.008 62.167 62.100 0.125 0.000 1.157 87 T CB 0.984 69.900 68.868 0.079 0.000 0.898 87 T HN 0.143 nan 8.240 nan 0.000 0.536 88 A N 4.160 127.065 122.820 0.140 0.000 2.515 88 A HA 0.648 4.967 4.320 -0.000 0.000 0.292 88 A C -1.348 176.253 177.584 0.028 0.000 1.065 88 A CA -0.912 51.132 52.037 0.012 0.000 0.641 88 A CB 0.973 19.863 19.000 -0.183 0.000 1.306 88 A HN 0.554 nan 8.150 nan 0.000 0.441 89 M N 0.729 120.273 119.600 -0.092 0.000 2.188 89 M HA 0.458 4.937 4.480 -0.000 0.000 0.357 89 M C -1.559 174.574 176.300 -0.277 0.000 1.204 89 M CA 0.135 55.353 55.300 -0.136 0.000 1.095 89 M CB 0.062 32.526 32.600 -0.227 0.000 1.604 89 M HN 0.537 nan 8.290 nan 0.000 0.464 90 F N 3.502 123.373 119.950 -0.131 0.000 2.325 90 F HA 0.415 4.942 4.527 -0.000 0.000 0.369 90 F C -0.438 175.425 175.800 0.106 0.000 1.095 90 F CA -0.347 57.708 58.000 0.092 0.000 1.082 90 F CB 0.570 39.668 39.000 0.165 0.000 1.289 90 F HN 0.356 nan 8.300 nan 0.000 0.462 91 F N 1.906 122.104 119.950 0.413 0.000 2.375 91 F HA 0.401 4.928 4.527 -0.000 0.000 0.333 91 F C 0.459 176.378 175.800 0.197 0.000 1.104 91 F CA -0.743 57.456 58.000 0.332 0.000 1.149 91 F CB 0.888 40.123 39.000 0.391 0.000 1.190 91 F HN 0.276 nan 8.300 nan 0.000 0.533 92 c N 3.193 121.913 118.600 0.199 0.000 2.303 92 c HA 0.892 5.462 4.570 -0.000 0.000 0.326 92 c C -0.379 173.635 174.090 -0.126 0.000 1.285 92 c CA -0.371 55.834 56.329 -0.205 0.000 1.675 92 c CB -0.952 41.380 42.510 -0.298 0.000 2.289 92 c HN 0.853 nan 8.230 nan 0.000 0.512 93 A N 6.246 128.905 122.820 -0.268 0.000 2.381 93 A HA 0.695 5.015 4.320 -0.000 0.000 0.299 93 A C -0.523 176.869 177.584 -0.320 0.000 1.049 93 A CA -0.576 51.172 52.037 -0.482 0.000 0.715 93 A CB 0.761 19.192 19.000 -0.948 0.000 1.222 93 A HN 0.957 nan 8.150 nan 0.000 0.428 94 R N 1.184 121.467 120.500 -0.362 0.000 2.539 94 R HA 0.307 4.647 4.340 -0.000 0.000 0.275 94 R C -0.276 175.899 176.300 -0.209 0.000 1.077 94 R CA -0.128 55.800 56.100 -0.285 0.000 1.097 94 R CB 0.597 30.603 30.300 -0.490 0.000 1.018 94 R HN 0.744 nan 8.270 nan 0.000 0.483 95 E N 2.988 123.151 120.200 -0.060 0.000 2.130 95 E HA 0.275 4.625 4.350 -0.000 0.000 0.284 95 E C -0.908 175.670 176.600 -0.036 0.000 1.018 95 E CA -0.367 56.048 56.400 0.026 0.000 0.817 95 E CB 1.263 31.037 29.700 0.123 0.000 1.078 95 E HN 0.665 nan 8.360 nan 0.000 0.396 96 A N 3.552 126.321 122.820 -0.084 0.000 2.547 96 A HA 0.521 4.841 4.320 -0.000 0.000 0.233 96 A C 0.690 178.300 177.584 0.043 0.000 1.067 96 A CA 0.711 52.712 52.037 -0.060 0.000 0.763 96 A CB -0.017 18.939 19.000 -0.073 0.000 1.007 96 A HN 0.868 nan 8.150 nan 0.000 0.506 97 G N -1.416 107.447 108.800 0.105 0.000 2.368 97 G HA2 0.759 4.718 3.960 -0.000 0.000 0.293 97 G HA3 0.759 4.718 3.960 -0.000 0.000 0.293 97 G C -0.443 174.508 174.900 0.085 0.000 1.467 97 G CA 0.301 45.455 45.100 0.089 0.000 0.804 97 G HN 2.369 nan 8.290 nan 0.000 0.535 98 G N -1.284 107.520 108.800 0.007 0.000 2.327 98 G HA2 0.520 4.480 3.960 -0.000 0.000 0.291 98 G HA3 0.520 4.480 3.960 -0.000 0.000 0.291 98 G C -2.817 172.069 174.900 -0.024 0.000 1.290 98 G CA 0.061 45.155 45.100 -0.011 0.000 0.857 98 G HN 0.544 nan 8.290 nan 0.000 0.520 99 P HA 0.063 nan 4.420 nan 0.000 0.261 99 P C 0.469 177.760 177.300 -0.015 0.000 1.288 99 P CA 0.668 63.756 63.100 -0.020 0.000 0.751 99 P CB -0.284 31.408 31.700 -0.014 0.000 1.103 100 M N 0.645 120.119 119.600 -0.209 0.000 2.201 100 M HA 0.074 4.554 4.480 -0.000 0.000 0.345 100 M C 0.884 177.002 176.300 -0.302 0.000 1.352 100 M CA -0.121 54.939 55.300 -0.401 0.000 1.218 100 M CB 0.581 32.696 32.600 -0.807 0.000 1.512 100 M HN -0.148 nan 8.290 nan 0.000 0.447 101 D N 1.292 121.532 120.400 -0.267 0.000 2.333 101 D HA 0.025 4.665 4.640 -0.000 0.000 0.208 101 D C 0.143 176.353 176.300 -0.151 0.000 0.984 101 D CA 0.498 54.411 54.000 -0.144 0.000 0.873 101 D CB 0.185 40.887 40.800 -0.163 0.000 0.935 101 D HN 0.308 nan 8.370 nan 0.000 0.521 102 V N 0.285 119.984 119.914 -0.359 0.000 2.588 102 V HA 0.479 4.598 4.120 -0.000 0.000 0.304 102 V C -1.262 174.613 176.094 -0.366 0.000 1.042 102 V CA -0.988 61.161 62.300 -0.252 0.000 0.877 102 V CB 1.552 33.186 31.823 -0.315 0.000 0.996 102 V HN 0.035 nan 8.190 nan 0.000 0.425 103 W N 1.510 122.776 121.300 -0.057 0.000 2.864 103 W HA 0.796 5.456 4.660 -0.000 0.000 0.343 103 W C 0.277 176.828 176.519 0.053 0.000 1.109 103 W CA -0.785 56.554 57.345 -0.010 0.000 1.192 103 W CB 2.237 31.656 29.460 -0.068 0.000 1.426 103 W HN 0.775 nan 8.180 nan 0.000 0.529 104 G N 1.649 110.662 108.800 0.355 0.000 2.609 104 G HA2 0.473 4.433 3.960 -0.000 0.000 0.308 104 G HA3 0.473 4.433 3.960 -0.000 0.000 0.308 104 G C -0.810 174.328 174.900 0.396 0.000 1.369 104 G CA -1.262 44.007 45.100 0.282 0.000 0.958 104 G HN 0.479 nan 8.290 nan 0.000 0.499 105 K N 1.856 122.448 120.400 0.320 0.000 2.441 105 K HA 0.135 4.455 4.320 -0.000 0.000 0.273 105 K C 0.730 177.414 176.600 0.141 0.000 1.090 105 K CA 0.172 56.644 56.287 0.308 0.000 1.158 105 K CB 0.174 32.784 32.500 0.182 0.000 0.847 105 K HN 0.443 nan 8.250 nan 0.000 0.483 106 G N 2.560 111.251 108.800 -0.181 0.000 2.614 106 G HA2 0.050 4.010 3.960 -0.000 0.000 0.239 106 G HA3 0.050 4.010 3.960 -0.000 0.000 0.239 106 G C -0.581 174.256 174.900 -0.106 0.000 1.240 106 G CA -0.508 44.398 45.100 -0.324 0.000 0.842 106 G HN 0.714 nan 8.290 nan 0.000 0.584 107 T N -0.714 113.862 114.554 0.037 0.000 2.909 107 T HA 0.473 4.823 4.350 -0.000 0.000 0.289 107 T C 0.588 175.335 174.700 0.078 0.000 1.005 107 T CA -0.097 62.041 62.100 0.062 0.000 1.084 107 T CB 0.877 69.801 68.868 0.094 0.000 0.975 107 T HN 0.618 nan 8.240 nan 0.000 0.509 108 T N 2.896 117.489 114.554 0.065 0.000 2.909 108 T HA 0.609 4.959 4.350 -0.000 0.000 0.286 108 T C -0.942 173.823 174.700 0.109 0.000 1.002 108 T CA -0.585 61.571 62.100 0.093 0.000 1.074 108 T CB 0.490 69.397 68.868 0.065 0.000 0.984 108 T HN 0.365 nan 8.240 nan 0.000 0.495 109 V N 4.537 124.547 119.914 0.160 0.000 2.531 109 V HA 0.522 4.641 4.120 -0.000 0.000 0.301 109 V C -0.080 176.092 176.094 0.130 0.000 1.034 109 V CA -0.765 61.605 62.300 0.117 0.000 0.865 109 V CB 2.206 34.078 31.823 0.081 0.000 0.995 109 V HN 1.060 nan 8.190 nan 0.000 0.424 110 T N 4.034 118.651 114.554 0.104 0.000 2.812 110 T HA 0.541 4.891 4.350 -0.000 0.000 0.282 110 T C -0.530 174.235 174.700 0.107 0.000 0.990 110 T CA -0.409 61.763 62.100 0.119 0.000 0.960 110 T CB 1.697 70.653 68.868 0.148 0.000 0.948 110 T HN 0.317 nan 8.240 nan 0.000 0.438 111 V N 3.277 123.246 119.914 0.092 0.000 2.313 111 V HA 0.729 4.849 4.120 -0.000 0.000 0.278 111 V C -0.043 176.086 176.094 0.058 0.000 1.017 111 V CA -0.320 62.019 62.300 0.065 0.000 0.823 111 V CB 1.065 32.914 31.823 0.043 0.000 1.010 111 V HN 0.917 nan 8.190 nan 0.000 0.443 112 S N 2.548 118.288 115.700 0.068 0.000 2.535 112 S HA 0.443 4.912 4.470 -0.000 0.000 0.272 112 S C 0.671 175.215 174.600 -0.094 0.000 1.149 112 S CA 0.166 58.365 58.200 -0.001 0.000 0.888 112 S CB 2.216 65.483 63.200 0.112 0.000 1.110 112 S HN 0.843 nan 8.310 nan 0.000 0.463 113 S N 2.713 118.303 115.700 -0.184 0.000 2.497 113 S HA 0.388 4.858 4.470 -0.000 0.000 0.221 113 S C 0.971 175.379 174.600 -0.321 0.000 1.037 113 S CA 0.430 58.519 58.200 -0.185 0.000 0.920 113 S CB -0.363 62.767 63.200 -0.116 0.000 0.800 113 S HN 1.338 nan 8.310 nan 0.000 0.505 114 A N 3.413 125.939 122.820 -0.491 0.000 2.550 114 A HA 0.410 4.730 4.320 -0.000 0.000 0.263 114 A C 0.880 178.105 177.584 -0.598 0.000 1.065 114 A CA 0.164 51.885 52.037 -0.527 0.000 0.786 114 A CB -0.699 17.970 19.000 -0.552 0.000 0.985 114 A HN 0.779 nan 8.150 nan 0.000 0.518 115 S N 2.744 118.308 115.700 -0.228 0.000 2.572 115 S HA 0.316 4.786 4.470 -0.000 0.000 0.267 115 S C 0.661 175.309 174.600 0.079 0.000 1.361 115 S CA 0.012 58.181 58.200 -0.052 0.000 1.009 115 S CB -0.275 62.923 63.200 -0.004 0.000 0.888 115 S HN 1.500 nan 8.310 nan 0.000 0.553 116 T N -0.690 114.001 114.554 0.229 0.000 2.849 116 T HA 0.163 4.512 4.350 -0.000 0.000 0.289 116 T C -0.343 174.507 174.700 0.250 0.000 1.010 116 T CA -0.262 62.035 62.100 0.329 0.000 1.161 116 T CB -0.252 68.754 68.868 0.230 0.000 0.989 116 T HN 0.823 nan 8.240 nan 0.000 0.523 117 K N 1.696 122.290 120.400 0.324 0.000 2.502 117 K HA 0.593 4.912 4.320 -0.000 0.000 0.257 117 K C 0.171 176.900 176.600 0.217 0.000 0.938 117 K CA -0.903 55.516 56.287 0.219 0.000 0.819 117 K CB 2.047 34.642 32.500 0.157 0.000 1.333 117 K HN 0.818 nan 8.250 nan 0.000 0.434 118 G N 2.463 111.337 108.800 0.123 0.000 2.507 118 G HA2 0.459 4.419 3.960 -0.000 0.000 0.271 118 G HA3 0.459 4.419 3.960 -0.000 0.000 0.271 118 G C -2.659 172.212 174.900 -0.048 0.000 1.189 118 G CA -1.182 43.938 45.100 0.034 0.000 0.859 118 G HN 0.356 nan 8.290 nan 0.000 0.542 119 P HA 0.365 nan 4.420 nan 0.000 0.287 119 P C -0.628 176.624 177.300 -0.080 0.000 1.270 119 P CA -0.554 62.504 63.100 -0.070 0.000 0.844 119 P CB 1.712 33.296 31.700 -0.194 0.000 1.068 120 S N 0.561 116.223 115.700 -0.065 0.000 2.480 120 S HA 0.435 4.905 4.470 -0.000 0.000 0.286 120 S C -0.233 174.149 174.600 -0.364 0.000 1.180 120 S CA -0.600 57.456 58.200 -0.239 0.000 1.075 120 S CB 0.623 63.695 63.200 -0.212 0.000 0.996 120 S HN 0.142 nan 8.310 nan 0.000 0.487 121 V N 4.392 124.008 119.914 -0.496 0.000 2.334 121 V HA 0.461 4.581 4.120 -0.000 0.000 0.281 121 V C -1.038 174.779 176.094 -0.462 0.000 1.016 121 V CA -0.540 61.548 62.300 -0.354 0.000 0.832 121 V CB -0.104 31.591 31.823 -0.214 0.000 0.999 121 V HN 0.730 nan 8.190 nan 0.000 0.439 122 F N 5.656 125.618 119.950 0.019 0.000 2.450 122 F HA 0.626 5.152 4.527 -0.001 0.000 0.332 122 F C -2.265 173.559 175.800 0.039 0.000 1.093 122 F CA -2.986 55.030 58.000 0.027 0.000 1.003 122 F CB 1.596 40.615 39.000 0.031 0.000 1.151 122 F HN 0.282 nan 8.300 nan 0.000 0.474 123 P HA 0.253 nan 4.420 nan 0.000 0.281 123 P C -0.805 176.590 177.300 0.159 0.000 1.252 123 P CA -0.170 63.028 63.100 0.163 0.000 0.778 123 P CB 0.657 32.437 31.700 0.133 0.000 0.895 124 L N 2.513 123.831 121.223 0.158 0.000 2.353 124 L HA 0.494 4.834 4.340 -0.000 0.000 0.269 124 L C 0.767 177.698 176.870 0.102 0.000 1.085 124 L CA -0.747 54.168 54.840 0.124 0.000 0.938 124 L CB 0.293 42.433 42.059 0.134 0.000 1.312 124 L HN 0.349 nan 8.230 nan 0.000 0.429 125 A N 4.054 126.921 122.820 0.079 0.000 2.407 125 A HA 0.539 4.859 4.320 -0.000 0.000 0.248 125 A C -2.179 175.423 177.584 0.031 0.000 1.082 125 A CA -1.114 50.959 52.037 0.061 0.000 0.785 125 A CB -0.258 18.777 19.000 0.059 0.000 1.020 125 A HN 0.402 nan 8.150 nan 0.000 0.489 126 P HA 0.089 nan 4.420 nan 0.000 0.261 126 P C 0.196 177.496 177.300 0.001 0.000 1.203 126 P CA 0.236 63.328 63.100 -0.012 0.000 0.767 126 P CB 0.259 31.943 31.700 -0.027 0.000 0.785 127 S N 1.921 117.620 115.700 -0.002 0.000 2.559 127 S HA -0.022 4.447 4.470 -0.000 0.000 0.282 127 S C 1.173 175.774 174.600 0.001 0.000 1.336 127 S CA -0.085 58.115 58.200 0.001 0.000 1.037 127 S CB 0.184 63.382 63.200 -0.002 0.000 0.853 127 S HN 0.342 nan 8.310 nan 0.000 0.523 128 S N 1.318 117.020 115.700 0.004 0.000 2.515 128 S HA -0.030 4.440 4.470 -0.000 0.000 0.231 128 S C 1.656 176.257 174.600 0.002 0.000 0.987 128 S CA 0.719 58.922 58.200 0.005 0.000 0.936 128 S CB -0.332 62.872 63.200 0.007 0.000 0.766 128 S HN 0.825 nan 8.310 nan 0.000 0.528 129 K N 1.891 122.290 120.400 -0.000 0.000 2.103 129 K HA -0.091 4.228 4.320 -0.000 0.000 0.207 129 K C 0.957 177.556 176.600 -0.002 0.000 1.048 129 K CA 1.280 57.566 56.287 -0.002 0.000 0.930 129 K CB 0.010 32.508 32.500 -0.004 0.000 0.716 129 K HN 0.491 nan 8.250 nan 0.000 0.444 134 G N -0.727 108.073 108.800 -0.000 0.000 2.552 134 G HA2 0.346 4.305 3.960 -0.000 0.000 0.267 134 G HA3 0.346 4.305 3.960 -0.000 0.000 0.267 134 G C 0.463 175.360 174.900 -0.005 0.000 1.174 134 G CA 0.965 46.063 45.100 -0.003 0.000 0.955 134 G HN 2.634 nan 8.290 nan 0.000 0.546 135 T N -1.813 112.734 114.554 -0.011 0.000 2.886 135 T HA 0.911 5.260 4.350 -0.000 0.000 0.292 135 T C -0.163 174.519 174.700 -0.030 0.000 1.012 135 T CA 0.752 62.841 62.100 -0.018 0.000 0.982 135 T CB 1.864 70.722 68.868 -0.018 0.000 1.018 135 T HN 2.237 nan 8.240 nan 0.000 0.451 136 A N 1.952 124.744 122.820 -0.047 0.000 2.306 136 A HA 0.958 5.278 4.320 -0.000 0.000 0.330 136 A C 0.093 177.618 177.584 -0.097 0.000 1.146 136 A CA -0.847 51.152 52.037 -0.064 0.000 0.827 136 A CB 0.841 19.801 19.000 -0.067 0.000 1.178 136 A HN 1.564 nan 8.150 nan 0.000 0.490 137 A N 0.861 123.630 122.820 -0.085 0.000 2.355 137 A HA 0.782 5.101 4.320 -0.000 0.000 0.317 137 A C -0.863 176.665 177.584 -0.094 0.000 1.094 137 A CA -0.446 51.535 52.037 -0.094 0.000 0.764 137 A CB 0.636 19.610 19.000 -0.045 0.000 1.230 137 A HN 2.016 nan 8.150 nan 0.000 0.448 138 L N -0.488 120.656 121.223 -0.132 0.000 2.582 138 L HA 1.042 5.381 4.340 -0.000 0.000 0.257 138 L C -0.170 176.699 176.870 -0.002 0.000 0.974 138 L CA 0.050 54.850 54.840 -0.068 0.000 0.851 138 L CB 1.397 43.381 42.059 -0.126 0.000 1.424 138 L HN 1.330 nan 8.230 nan 0.000 0.412 139 G N -0.637 108.288 108.800 0.208 0.000 2.619 139 G HA2 0.597 4.557 3.960 -0.000 0.000 0.305 139 G HA3 0.597 4.557 3.960 -0.000 0.000 0.305 139 G C -1.812 173.342 174.900 0.423 0.000 1.330 139 G CA -0.448 44.942 45.100 0.484 0.000 0.789 139 G HN 0.833 nan 8.290 nan 0.000 0.487 140 c N -0.258 118.566 118.600 0.374 0.000 2.417 140 c HA 0.674 5.244 4.570 -0.000 0.000 0.324 140 c C -0.192 174.006 174.090 0.180 0.000 1.240 140 c CA -0.517 55.917 56.329 0.175 0.000 1.632 140 c CB 0.661 43.159 42.510 -0.020 0.000 2.241 140 c HN 0.659 nan 8.230 nan 0.000 0.499 141 L N 4.670 126.003 121.223 0.183 0.000 2.314 141 L HA 0.490 4.830 4.340 -0.000 0.000 0.275 141 L C -0.395 176.599 176.870 0.207 0.000 1.068 141 L CA 0.229 55.193 54.840 0.206 0.000 0.894 141 L CB 0.387 42.581 42.059 0.224 0.000 1.275 141 L HN 0.547 nan 8.230 nan 0.000 0.432 142 V N 6.322 126.328 119.914 0.154 0.000 2.356 142 V HA 0.328 4.448 4.120 -0.000 0.000 0.258 142 V C 0.313 176.549 176.094 0.237 0.000 1.065 142 V CA -0.404 61.965 62.300 0.116 0.000 0.935 142 V CB 0.075 31.905 31.823 0.013 0.000 1.061 142 V HN 0.785 nan 8.190 nan 0.000 0.484 143 K N 2.335 122.887 120.400 0.253 0.000 2.385 143 K HA 0.691 5.011 4.320 -0.000 0.000 0.248 143 K C -1.057 175.689 176.600 0.244 0.000 0.955 143 K CA -0.790 55.663 56.287 0.277 0.000 0.816 143 K CB 2.098 34.751 32.500 0.255 0.000 1.250 143 K HN 0.308 nan 8.250 nan 0.000 0.434 144 D N 0.510 121.018 120.400 0.179 0.000 2.823 144 D HA -0.136 4.503 4.640 -0.000 0.000 0.248 144 D C -1.374 175.016 176.300 0.150 0.000 1.076 144 D CA 1.275 55.344 54.000 0.116 0.000 0.760 144 D CB -1.776 39.096 40.800 0.120 0.000 1.065 144 D HN 0.643 nan 8.370 nan 0.000 0.432 145 Y N -1.470 118.880 120.300 0.083 0.000 2.633 145 Y HA 0.847 5.397 4.550 -0.001 0.000 0.339 145 Y C -0.953 175.135 175.900 0.313 0.000 1.045 145 Y CA -1.737 56.368 58.100 0.009 0.000 1.098 145 Y CB 1.707 39.961 38.460 -0.342 0.000 1.296 145 Y HN -0.007 nan 8.280 nan 0.000 0.494 146 F N 1.746 121.875 119.950 0.298 0.000 2.660 146 F HA 0.573 5.100 4.527 -0.000 0.000 0.320 146 F C -3.240 172.789 175.800 0.381 0.000 1.099 146 F CA -1.706 56.498 58.000 0.339 0.000 1.061 146 F CB 1.952 41.082 39.000 0.217 0.000 1.300 146 F HN 0.406 nan 8.300 nan 0.000 0.479 147 P HA 0.318 nan 4.420 nan 0.000 0.301 147 P C -1.044 176.137 177.300 -0.197 0.000 1.309 147 P CA -0.400 62.284 63.100 -0.693 0.000 0.782 147 P CB 0.866 32.108 31.700 -0.764 0.000 1.282 148 E N 0.095 119.994 120.200 -0.502 0.000 2.409 148 E HA 0.168 4.518 4.350 -0.000 0.000 0.257 148 E C -1.893 174.603 176.600 -0.174 0.000 1.150 148 E CA -0.824 55.416 56.400 -0.265 0.000 0.942 148 E CB -0.507 28.928 29.700 -0.442 0.000 0.979 148 E HN 0.410 nan 8.360 nan 0.000 0.447 149 P HA 0.387 nan 4.420 nan 0.000 0.309 149 P C -1.199 176.061 177.300 -0.067 0.000 1.302 149 P CA -0.650 62.410 63.100 -0.068 0.000 0.835 149 P CB 0.951 32.608 31.700 -0.071 0.000 1.324 150 V N -0.607 119.245 119.914 -0.104 0.000 2.760 150 V HA 0.517 4.637 4.120 -0.000 0.000 0.309 150 V C -0.262 175.768 176.094 -0.108 0.000 1.077 150 V CA -0.591 61.613 62.300 -0.160 0.000 0.910 150 V CB 1.884 33.453 31.823 -0.423 0.000 1.008 150 V HN 0.797 nan 8.190 nan 0.000 0.424 151 T N 1.225 115.723 114.554 -0.093 0.000 2.794 151 T HA 0.786 5.136 4.350 -0.000 0.000 0.280 151 T C -0.770 173.882 174.700 -0.080 0.000 0.987 151 T CA -0.658 61.401 62.100 -0.068 0.000 0.993 151 T CB 1.480 70.314 68.868 -0.057 0.000 0.939 151 T HN 0.385 nan 8.240 nan 0.000 0.449 152 V N 3.852 123.730 119.914 -0.060 0.000 2.443 152 V HA 0.612 4.731 4.120 -0.000 0.000 0.293 152 V C 0.298 176.351 176.094 -0.069 0.000 1.021 152 V CA -0.798 61.446 62.300 -0.095 0.000 0.848 152 V CB 1.244 33.023 31.823 -0.074 0.000 0.998 152 V HN 1.225 nan 8.190 nan 0.000 0.424 153 S N 2.880 118.504 115.700 -0.127 0.000 2.739 153 S HA 0.827 5.296 4.470 -0.000 0.000 0.306 153 S C -1.406 173.098 174.600 -0.160 0.000 1.115 153 S CA -0.772 57.402 58.200 -0.044 0.000 0.985 153 S CB 1.838 65.026 63.200 -0.020 0.000 1.133 153 S HN 0.530 nan 8.310 nan 0.000 0.541 154 W N 0.373 121.683 121.300 0.016 0.000 2.839 154 W HA 0.487 5.147 4.660 -0.000 0.000 0.334 154 W C -0.279 176.257 176.519 0.030 0.000 1.064 154 W CA -0.344 57.024 57.345 0.039 0.000 1.236 154 W CB 0.980 30.477 29.460 0.062 0.000 1.405 154 W HN 0.821 nan 8.180 nan 0.000 0.478 155 N N 1.692 120.539 118.700 0.245 0.000 2.696 155 N HA -0.255 4.485 4.740 -0.000 0.000 0.249 155 N C 0.062 175.615 175.510 0.072 0.000 1.090 155 N CA 1.889 55.017 53.050 0.131 0.000 0.716 155 N CB -1.583 36.978 38.487 0.123 0.000 1.020 155 N HN 0.486 nan 8.380 nan 0.000 0.548 156 S N -3.589 112.140 115.700 0.048 0.000 3.787 156 S HA -0.047 4.422 4.470 -0.000 0.000 0.321 156 S C 1.343 175.963 174.600 0.033 0.000 1.119 156 S CA 1.332 59.544 58.200 0.020 0.000 0.918 156 S CB -1.599 61.606 63.200 0.008 0.000 0.913 156 S HN 1.622 nan 8.310 nan 0.000 0.506 157 G N 0.102 108.939 108.800 0.061 0.000 2.253 157 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.251 157 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.251 157 G C 1.044 175.979 174.900 0.059 0.000 0.998 157 G CA 0.990 46.124 45.100 0.058 0.000 0.621 157 G HN 1.829 nan 8.290 nan 0.000 0.524 158 A N -0.735 122.119 122.820 0.056 0.000 2.019 158 A HA 0.423 4.743 4.320 -0.000 0.000 0.219 158 A C 1.271 178.885 177.584 0.051 0.000 1.164 158 A CA 1.799 53.861 52.037 0.041 0.000 0.644 158 A CB -0.037 18.981 19.000 0.029 0.000 0.805 158 A HN 1.299 nan 8.150 nan 0.000 0.449 159 L N 0.725 122.004 121.223 0.093 0.000 2.265 159 L HA 0.476 4.815 4.340 -0.000 0.000 0.289 159 L C 0.971 177.882 176.870 0.069 0.000 1.033 159 L CA 0.948 55.841 54.840 0.087 0.000 0.814 159 L CB 1.324 43.473 42.059 0.150 0.000 1.203 159 L HN 0.342 nan 8.230 nan 0.000 0.423 160 T N -1.204 113.356 114.554 0.010 0.000 3.115 160 T HA 0.217 4.566 4.350 -0.000 0.000 0.256 160 T C 0.691 175.346 174.700 -0.074 0.000 0.970 160 T CA 0.070 62.160 62.100 -0.017 0.000 1.010 160 T CB -0.161 68.700 68.868 -0.012 0.000 1.151 160 T HN 0.403 nan 8.240 nan 0.000 0.479 161 S N 1.246 116.906 115.700 -0.068 0.000 2.531 161 S HA 0.494 4.963 4.470 -0.000 0.000 0.279 161 S C 1.415 175.942 174.600 -0.123 0.000 1.305 161 S CA 0.409 58.556 58.200 -0.088 0.000 1.058 161 S CB 0.388 63.557 63.200 -0.052 0.000 0.899 161 S HN 1.229 nan 8.310 nan 0.000 0.493 162 G N 1.822 110.523 108.800 -0.166 0.000 2.143 162 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.249 162 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.249 162 G C 0.000 174.737 174.900 -0.272 0.000 0.981 162 G CA -0.073 44.937 45.100 -0.150 0.000 0.665 162 G HN 0.691 nan 8.290 nan 0.000 0.528 163 V N 1.444 121.125 119.914 -0.389 0.000 2.406 163 V HA 0.569 4.689 4.120 -0.000 0.000 0.272 163 V C 0.024 175.807 176.094 -0.518 0.000 1.043 163 V CA -0.514 61.579 62.300 -0.346 0.000 0.915 163 V CB 1.049 32.761 31.823 -0.186 0.000 0.988 163 V HN 0.409 nan 8.190 nan 0.000 0.466 164 H N 1.538 120.516 119.070 -0.153 0.000 2.800 164 H HA 0.480 5.036 4.556 -0.001 0.000 0.322 164 H C -0.136 175.014 175.328 -0.297 0.000 0.979 164 H CA -0.423 55.459 56.048 -0.277 0.000 1.277 164 H CB 1.302 30.808 29.762 -0.428 0.000 1.484 164 H HN 0.542 nan 8.280 nan 0.000 0.512 165 T N 4.494 118.976 114.554 -0.119 0.000 2.743 165 T HA 0.266 4.615 4.350 -0.000 0.000 0.292 165 T C 0.060 174.714 174.700 -0.077 0.000 0.972 165 T CA -0.534 61.555 62.100 -0.019 0.000 0.967 165 T CB -0.026 68.879 68.868 0.062 0.000 0.926 165 T HN 0.255 nan 8.240 nan 0.000 0.459 166 F N 4.515 124.546 119.950 0.135 0.000 2.406 166 F HA 0.369 4.895 4.527 -0.001 0.000 0.327 166 F C -1.213 174.653 175.800 0.110 0.000 1.153 166 F CA -2.022 56.046 58.000 0.114 0.000 1.218 166 F CB 0.288 39.351 39.000 0.106 0.000 1.215 166 F HN 0.347 nan 8.300 nan 0.000 0.570 167 P HA 0.206 nan 4.420 nan 0.000 0.271 167 P C -1.110 176.329 177.300 0.232 0.000 1.218 167 P CA -0.394 62.838 63.100 0.219 0.000 0.780 167 P CB 0.802 32.611 31.700 0.182 0.000 0.901 168 A N 2.333 125.290 122.820 0.229 0.000 2.386 168 A HA 0.383 4.702 4.320 -0.000 0.000 0.248 168 A C -0.121 177.607 177.584 0.239 0.000 1.082 168 A CA -0.425 51.779 52.037 0.278 0.000 0.789 168 A CB 0.330 19.546 19.000 0.360 0.000 1.025 168 A HN 0.464 nan 8.150 nan 0.000 0.490 169 V N 3.058 123.089 119.914 0.196 0.000 2.628 169 V HA 0.578 4.697 4.120 -0.000 0.000 0.306 169 V C -0.887 175.211 176.094 0.006 0.000 1.045 169 V CA -0.825 61.536 62.300 0.102 0.000 0.905 169 V CB 1.594 33.448 31.823 0.053 0.000 0.997 169 V HN 0.914 nan 8.190 nan 0.000 0.436 170 L N 6.502 127.668 121.223 -0.094 0.000 2.288 170 L HA 0.492 4.832 4.340 -0.000 0.000 0.283 170 L C 0.298 177.067 176.870 -0.167 0.000 1.072 170 L CA 0.494 55.152 54.840 -0.303 0.000 0.862 170 L CB 0.709 42.547 42.059 -0.367 0.000 1.245 170 L HN 0.804 nan 8.230 nan 0.000 0.432 171 Q N 1.491 121.203 119.800 -0.147 0.000 2.471 171 Q HA 0.072 4.412 4.340 -0.000 0.000 0.223 171 Q C 1.371 177.319 176.000 -0.087 0.000 1.045 171 Q CA 0.524 56.276 55.803 -0.086 0.000 0.956 171 Q CB 0.832 29.533 28.738 -0.062 0.000 1.249 171 Q HN 0.763 nan 8.270 nan 0.000 0.549 172 S N 0.385 116.051 115.700 -0.056 0.000 2.407 172 S HA -0.225 4.245 4.470 -0.000 0.000 0.235 172 S C 1.841 176.407 174.600 -0.058 0.000 1.036 172 S CA 1.967 60.138 58.200 -0.048 0.000 1.013 172 S CB -0.395 62.785 63.200 -0.033 0.000 0.820 172 S HN 0.731 nan 8.310 nan 0.000 0.476 173 S N 0.408 116.071 115.700 -0.062 0.000 2.392 173 S HA 0.017 4.487 4.470 -0.000 0.000 0.232 173 S C 1.841 176.390 174.600 -0.086 0.000 1.041 173 S CA 1.578 59.740 58.200 -0.064 0.000 1.026 173 S CB -1.474 61.694 63.200 -0.054 0.000 0.845 173 S HN 1.675 nan 8.310 nan 0.000 0.465 174 G N 0.316 109.049 108.800 -0.112 0.000 2.131 174 G HA2 -0.159 3.800 3.960 -0.000 0.000 0.223 174 G HA3 -0.159 3.800 3.960 -0.000 0.000 0.223 174 G C -0.231 174.594 174.900 -0.125 0.000 0.990 174 G CA 0.188 45.212 45.100 -0.126 0.000 0.671 174 G HN 0.583 nan 8.290 nan 0.000 0.521 175 L N -1.025 120.110 121.223 -0.146 0.000 2.333 175 L HA 0.735 5.075 4.340 -0.000 0.000 0.263 175 L C -0.074 176.622 176.870 -0.290 0.000 1.014 175 L CA -1.669 53.116 54.840 -0.092 0.000 0.820 175 L CB 1.470 43.512 42.059 -0.028 0.000 1.352 175 L HN 0.049 nan 8.230 nan 0.000 0.421 176 Y N -0.206 119.870 120.300 -0.374 0.000 2.352 176 Y HA 0.514 5.064 4.550 -0.001 0.000 0.326 176 Y C 0.219 175.800 175.900 -0.531 0.000 1.166 176 Y CA -0.192 57.542 58.100 -0.610 0.000 1.182 176 Y CB 1.974 39.752 38.460 -1.136 0.000 1.216 176 Y HN 0.407 nan 8.280 nan 0.000 0.474 177 S N 3.030 118.744 115.700 0.024 0.000 2.549 177 S HA 0.825 5.295 4.470 -0.000 0.000 0.280 177 S C -1.464 173.319 174.600 0.306 0.000 1.109 177 S CA -0.767 57.562 58.200 0.214 0.000 0.905 177 S CB 1.762 65.036 63.200 0.123 0.000 1.081 177 S HN 0.532 nan 8.310 nan 0.000 0.477 178 L N -1.038 120.388 121.223 0.338 0.000 2.630 178 L HA 0.994 5.334 4.340 -0.000 0.000 0.258 178 L C -0.972 176.043 176.870 0.242 0.000 1.072 178 L CA -0.572 54.437 54.840 0.282 0.000 0.885 178 L CB 1.450 43.693 42.059 0.307 0.000 1.502 178 L HN 0.492 nan 8.230 nan 0.000 0.406 179 S N -0.149 115.720 115.700 0.283 0.000 2.572 179 S HA 0.721 5.190 4.470 -0.000 0.000 0.274 179 S C -1.231 173.630 174.600 0.434 0.000 1.150 179 S CA -0.584 57.801 58.200 0.308 0.000 0.944 179 S CB 1.634 64.976 63.200 0.236 0.000 1.071 179 S HN 0.857 nan 8.310 nan 0.000 0.479 180 S N 2.247 118.171 115.700 0.372 0.000 2.473 180 S HA 0.823 5.293 4.470 -0.000 0.000 0.307 180 S C -0.537 174.382 174.600 0.532 0.000 1.094 180 S CA -0.559 57.897 58.200 0.427 0.000 1.070 180 S CB 0.542 63.992 63.200 0.416 0.000 1.019 180 S HN 0.827 nan 8.310 nan 0.000 0.480 181 V N 2.385 122.521 119.914 0.370 0.000 2.962 181 V HA 0.951 5.070 4.120 -0.000 0.000 0.313 181 V C -0.717 175.311 176.094 -0.110 0.000 1.099 181 V CA -0.793 61.619 62.300 0.187 0.000 0.971 181 V CB 1.488 33.441 31.823 0.216 0.000 1.028 181 V HN 0.670 nan 8.190 nan 0.000 0.430 182 V N 2.079 121.753 119.914 -0.399 0.000 2.638 182 V HA 0.652 4.772 4.120 -0.000 0.000 0.306 182 V C -0.018 175.882 176.094 -0.322 0.000 1.052 182 V CA 0.210 62.214 62.300 -0.493 0.000 0.885 182 V CB 2.254 33.496 31.823 -0.969 0.000 0.999 182 V HN 1.181 nan 8.190 nan 0.000 0.424 183 T N 6.447 120.898 114.554 -0.170 0.000 2.817 183 T HA 0.648 4.997 4.350 -0.000 0.000 0.293 183 T C -0.368 174.258 174.700 -0.125 0.000 0.964 183 T CA 0.082 62.111 62.100 -0.119 0.000 1.085 183 T CB 1.058 69.908 68.868 -0.029 0.000 0.921 183 T HN 1.172 nan 8.240 nan 0.000 0.502 184 V N 2.130 121.970 119.914 -0.124 0.000 3.159 184 V HA 0.758 4.878 4.120 -0.000 0.000 0.308 184 V C -3.115 172.961 176.094 -0.031 0.000 1.190 184 V CA -3.260 59.001 62.300 -0.065 0.000 1.037 184 V CB 1.801 33.570 31.823 -0.090 0.000 1.060 184 V HN 0.472 nan 8.190 nan 0.000 0.437 185 P HA 0.228 nan 4.420 nan 0.000 0.271 185 P C 1.014 178.326 177.300 0.020 0.000 1.233 185 P CA 0.370 63.478 63.100 0.014 0.000 0.764 185 P CB 1.131 32.846 31.700 0.026 0.000 0.825 186 S N 1.859 117.562 115.700 0.005 0.000 2.462 186 S HA -0.208 4.261 4.470 -0.000 0.000 0.243 186 S C 1.765 176.382 174.600 0.028 0.000 1.003 186 S CA 1.563 59.768 58.200 0.009 0.000 0.970 186 S CB -1.271 61.931 63.200 0.002 0.000 0.762 186 S HN 0.511 nan 8.310 nan 0.000 0.510 187 S N 2.601 118.319 115.700 0.030 0.000 2.382 187 S HA -0.139 4.331 4.470 -0.000 0.000 0.228 187 S C 1.989 176.620 174.600 0.052 0.000 1.027 187 S CA 1.161 59.382 58.200 0.034 0.000 0.991 187 S CB -1.189 62.027 63.200 0.026 0.000 0.823 187 S HN 0.843 nan 8.310 nan 0.000 0.469 188 S N 1.646 117.392 115.700 0.077 0.000 2.515 188 S HA 0.185 4.655 4.470 -0.000 0.000 0.231 188 S C 0.694 175.389 174.600 0.158 0.000 0.987 188 S CA -0.133 58.137 58.200 0.116 0.000 0.936 188 S CB -0.938 62.370 63.200 0.180 0.000 0.766 188 S HN 0.535 nan 8.310 nan 0.000 0.528 189 L N 2.291 123.593 121.223 0.132 0.000 2.500 189 L HA 0.411 4.751 4.340 -0.000 0.000 0.272 189 L C 1.574 178.503 176.870 0.099 0.000 1.149 189 L CA 0.527 55.448 54.840 0.135 0.000 0.897 189 L CB -0.150 41.955 42.059 0.076 0.000 1.178 189 L HN 0.531 nan 8.230 nan 0.000 0.473 190 G N 2.178 111.044 108.800 0.110 0.000 2.213 190 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.236 190 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.236 190 G C 0.753 175.682 174.900 0.048 0.000 0.991 190 G CA 0.479 45.621 45.100 0.070 0.000 0.629 190 G HN 0.656 nan 8.290 nan 0.000 0.517 191 T N -2.863 111.718 114.554 0.045 0.000 2.985 191 T HA 0.519 4.869 4.350 -0.000 0.000 0.254 191 T C 0.591 175.281 174.700 -0.017 0.000 1.021 191 T CA 1.053 63.163 62.100 0.016 0.000 0.957 191 T CB 0.776 69.655 68.868 0.017 0.000 1.047 191 T HN 0.616 nan 8.240 nan 0.000 0.511 192 Q N 1.340 121.123 119.800 -0.029 0.000 2.304 192 Q HA 0.428 4.768 4.340 -0.000 0.000 0.270 192 Q C -1.574 174.253 176.000 -0.287 0.000 1.035 192 Q CA -0.455 55.235 55.803 -0.187 0.000 0.781 192 Q CB 1.909 30.488 28.738 -0.265 0.000 1.261 192 Q HN 0.158 nan 8.270 nan 0.000 0.444 193 T N 4.189 118.584 114.554 -0.266 0.000 2.728 193 T HA 0.321 4.671 4.350 -0.000 0.000 0.296 193 T C -1.055 173.511 174.700 -0.223 0.000 0.940 193 T CA 0.034 62.049 62.100 -0.142 0.000 1.013 193 T CB -0.067 68.774 68.868 -0.045 0.000 0.912 193 T HN 0.319 nan 8.240 nan 0.000 0.484 194 Y N 3.065 123.444 120.300 0.131 0.000 2.328 194 Y HA 0.578 5.128 4.550 -0.000 0.000 0.337 194 Y C 0.397 176.449 175.900 0.255 0.000 1.008 194 Y CA -1.117 57.126 58.100 0.238 0.000 1.129 194 Y CB 0.769 39.388 38.460 0.266 0.000 1.185 194 Y HN 0.473 nan 8.280 nan 0.000 0.476 195 I N 4.102 124.884 120.570 0.354 0.000 2.468 195 I HA 0.260 4.429 4.170 -0.000 0.000 0.285 195 I C -0.706 175.354 176.117 -0.094 0.000 1.039 195 I CA -0.886 60.483 61.300 0.114 0.000 1.074 195 I CB 1.250 39.277 38.000 0.045 0.000 1.228 195 I HN 0.667 nan 8.210 nan 0.000 0.436 196 c N 3.478 121.803 118.600 -0.458 0.000 2.415 196 c HA 0.524 5.094 4.570 -0.000 0.000 0.369 196 c C 0.017 173.824 174.090 -0.472 0.000 1.279 196 c CA -0.636 55.131 56.329 -0.936 0.000 1.886 196 c CB -0.922 40.798 42.510 -1.316 0.000 2.468 196 c HN 0.802 nan 8.230 nan 0.000 0.553 197 N N 2.727 121.192 118.700 -0.393 0.000 2.457 197 N HA 0.544 5.284 4.740 -0.000 0.000 0.250 197 N C -0.989 174.395 175.510 -0.209 0.000 0.982 197 N CA -0.490 52.426 53.050 -0.225 0.000 0.941 197 N CB 1.676 40.080 38.487 -0.139 0.000 1.120 197 N HN 0.636 nan 8.380 nan 0.000 0.505 198 V N 2.142 121.949 119.914 -0.177 0.000 2.398 198 V HA 0.381 4.501 4.120 -0.000 0.000 0.286 198 V C -0.307 175.724 176.094 -0.105 0.000 1.026 198 V CA -0.766 61.443 62.300 -0.152 0.000 0.868 198 V CB 1.265 32.989 31.823 -0.165 0.000 0.982 198 V HN 0.671 nan 8.190 nan 0.000 0.443 199 N N 2.701 121.347 118.700 -0.089 0.000 2.483 199 N HA 0.224 4.964 4.740 -0.000 0.000 0.267 199 N C -0.635 174.854 175.510 -0.035 0.000 0.998 199 N CA -0.399 52.617 53.050 -0.058 0.000 0.918 199 N CB 0.855 39.305 38.487 -0.061 0.000 1.215 199 N HN 0.801 nan 8.380 nan 0.000 0.500 200 H N 4.228 123.222 119.070 -0.127 0.000 2.482 200 H HA 0.190 4.746 4.556 -0.000 0.000 0.231 200 H C 0.516 175.798 175.328 -0.076 0.000 1.612 200 H CA -0.157 55.812 56.048 -0.133 0.000 1.279 200 H CB 0.545 30.225 29.762 -0.136 0.000 1.562 200 H HN 0.572 nan 8.280 nan 0.000 0.553 201 K N 1.554 121.818 120.400 -0.227 0.000 2.097 201 K HA -0.199 4.121 4.320 -0.000 0.000 0.214 201 K C -0.960 175.496 176.600 -0.240 0.000 1.052 201 K CA 1.958 58.130 56.287 -0.191 0.000 0.932 201 K CB -0.912 31.497 32.500 -0.152 0.000 0.716 201 K HN 0.445 nan 8.250 nan 0.000 0.455 202 P HA -0.221 nan 4.420 nan 0.000 0.215 202 P C 1.387 178.601 177.300 -0.144 0.000 1.163 202 P CA 2.073 64.994 63.100 -0.298 0.000 0.894 202 P CB -0.069 31.367 31.700 -0.441 0.000 0.791 203 S N -2.808 112.830 115.700 -0.104 0.000 2.631 203 S HA 0.056 4.525 4.470 -0.000 0.000 0.217 203 S C 0.558 175.192 174.600 0.057 0.000 0.958 203 S CA -0.174 58.087 58.200 0.102 0.000 0.920 203 S CB -1.178 62.214 63.200 0.319 0.000 0.776 203 S HN 0.023 nan 8.310 nan 0.000 0.517 204 N N 1.185 119.880 118.700 -0.007 0.000 2.725 204 N HA -0.119 4.621 4.740 -0.000 0.000 0.251 204 N C -1.062 174.457 175.510 0.015 0.000 1.031 204 N CA 1.272 54.318 53.050 -0.008 0.000 0.720 204 N CB -1.917 36.566 38.487 -0.006 0.000 0.930 204 N HN 0.508 nan 8.380 nan 0.000 0.543 205 T N 0.985 115.562 114.554 0.038 0.000 2.792 205 T HA 0.399 4.749 4.350 -0.000 0.000 0.280 205 T C 0.264 174.968 174.700 0.007 0.000 0.990 205 T CA -0.559 61.560 62.100 0.033 0.000 0.960 205 T CB 1.837 70.743 68.868 0.063 0.000 0.939 205 T HN -0.001 nan 8.240 nan 0.000 0.439 206 K N 2.444 122.834 120.400 -0.017 0.000 2.292 206 K HA 0.769 5.088 4.320 -0.000 0.000 0.257 206 K C -1.137 175.433 176.600 -0.050 0.000 0.940 206 K CA -0.824 55.441 56.287 -0.037 0.000 0.811 206 K CB 2.365 34.843 32.500 -0.038 0.000 1.120 206 K HN 0.268 nan 8.250 nan 0.000 0.428 207 V N 2.008 121.879 119.914 -0.072 0.000 2.876 207 V HA 0.355 4.475 4.120 -0.000 0.000 0.312 207 V C -1.166 174.867 176.094 -0.101 0.000 1.085 207 V CA -0.939 61.309 62.300 -0.085 0.000 0.945 207 V CB 2.325 34.085 31.823 -0.104 0.000 1.017 207 V HN 0.734 nan 8.190 nan 0.000 0.428 208 D N 2.986 123.332 120.400 -0.089 0.000 2.620 208 D HA 0.451 5.091 4.640 -0.000 0.000 0.252 208 D C -0.715 175.536 176.300 -0.081 0.000 1.207 208 D CA -0.509 53.436 54.000 -0.092 0.000 0.884 208 D CB 2.192 42.954 40.800 -0.064 0.000 1.262 208 D HN 0.199 nan 8.370 nan 0.000 0.552 209 K N 1.793 122.133 120.400 -0.100 0.000 2.345 209 K HA 0.429 4.748 4.320 -0.000 0.000 0.255 209 K C -0.267 176.320 176.600 -0.021 0.000 0.934 209 K CA -0.646 55.602 56.287 -0.064 0.000 0.801 209 K CB 2.371 34.823 32.500 -0.080 0.000 1.137 209 K HN 0.294 nan 8.250 nan 0.000 0.424 210 R N 1.652 122.168 120.500 0.027 0.000 2.254 210 R HA 0.347 4.686 4.340 -0.000 0.000 0.318 210 R C -0.320 176.054 176.300 0.123 0.000 1.031 210 R CA -0.665 55.486 56.100 0.085 0.000 0.905 210 R CB 1.029 31.373 30.300 0.073 0.000 1.050 210 R HN 0.165 nan 8.270 nan 0.000 0.456 211 V N 3.207 123.244 119.914 0.205 0.000 2.370 211 V HA 0.354 4.474 4.120 -0.000 0.000 0.283 211 V C -0.033 176.181 176.094 0.200 0.000 1.023 211 V CA -0.538 61.887 62.300 0.209 0.000 0.857 211 V CB 1.248 33.242 31.823 0.286 0.000 0.985 211 V HN 0.798 nan 8.190 nan 0.000 0.443 212 E N 4.102 124.386 120.200 0.139 0.000 2.390 212 E HA 0.530 4.880 4.350 -0.000 0.000 0.277 212 E C -2.650 174.000 176.600 0.083 0.000 0.939 212 E CA -1.735 54.739 56.400 0.123 0.000 0.769 212 E CB 2.329 32.098 29.700 0.115 0.000 1.251 212 E HN 0.491 nan 8.360 nan 0.000 0.450 213 P HA 0.000 nan 4.420 nan 0.000 0.216 213 P CA 0.000 63.129 63.100 0.049 0.000 0.800 213 P CB 0.000 31.727 31.700 0.045 0.000 0.726