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 3oau_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGG LVKAGGSLRL ScGVSNFRIS AHTMNWVRRV PGGGLEWVAS DATA SEQUENCE ISTSSTYRDY ADAVKGRFTV SRDDLEDFVY LQMHKMRVED TAIYYcARKG DATA SEQUENCE SDRLSDNDPF DAWGPGTVVT VSPASTKGPS VFPLAPSXXX XXXGTAALGc DATA SEQUENCE LVKDYFPEPV TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG DATA SEQUENCE TQTYIcNVNH KPSNTKVDKK VEPK 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.631 176.600 0.052 0.000 1.382 1 E CA 0.000 56.417 56.400 0.029 0.000 0.976 1 E CB 0.000 29.712 29.700 0.020 0.000 0.812 2 V N -0.771 119.172 119.914 0.048 0.000 2.637 2 V HA 0.418 4.431 4.120 -0.179 0.000 0.296 2 V C -0.150 176.010 176.094 0.110 0.000 1.046 2 V CA -0.061 62.305 62.300 0.109 0.000 1.066 2 V CB 1.053 32.867 31.823 -0.015 0.000 0.968 2 V HN 0.749 nan 8.190 nan 0.000 0.483 3 Q N 3.135 123.034 119.800 0.165 0.000 2.397 3 Q HA 0.717 4.950 4.340 -0.179 0.000 0.275 3 Q C -2.047 174.021 176.000 0.114 0.000 1.090 3 Q CA -0.950 54.916 55.803 0.106 0.000 0.809 3 Q CB 2.356 31.127 28.738 0.054 0.000 1.362 3 Q HN 0.863 nan 8.270 nan 0.000 0.431 4 L N 2.344 123.612 121.223 0.077 0.000 2.385 4 L HA 0.563 4.796 4.340 -0.179 0.000 0.273 4 L C -1.097 175.778 176.870 0.008 0.000 0.990 4 L CA -0.605 54.245 54.840 0.016 0.000 0.821 4 L CB 2.260 44.331 42.059 0.021 0.000 1.279 4 L HN 0.366 nan 8.230 nan 0.000 0.412 5 V N 2.105 121.996 119.914 -0.037 0.000 2.407 5 V HA 0.447 4.459 4.120 -0.179 0.000 0.291 5 V C -0.421 175.694 176.094 0.036 0.000 1.018 5 V CA -0.777 61.530 62.300 0.012 0.000 0.842 5 V CB 1.644 33.473 31.823 0.010 0.000 0.996 5 V HN 0.660 nan 8.190 nan 0.000 0.426 6 E N 2.279 122.534 120.200 0.091 0.000 2.266 6 E HA 0.733 4.976 4.350 -0.179 0.000 0.277 6 E C -0.350 176.336 176.600 0.143 0.000 1.018 6 E CA -0.058 56.439 56.400 0.163 0.000 0.840 6 E CB 1.552 31.391 29.700 0.232 0.000 1.082 6 E HN 0.655 nan 8.360 nan 0.000 0.395 7 S N 0.143 115.939 115.700 0.160 0.000 2.651 7 S HA 0.701 5.064 4.470 -0.179 0.000 0.279 7 S C 0.415 175.065 174.600 0.083 0.000 1.148 7 S CA -0.355 57.912 58.200 0.111 0.000 0.837 7 S CB 1.806 65.078 63.200 0.119 0.000 1.138 7 S HN 0.820 nan 8.310 nan 0.000 0.478 8 G N 0.109 108.933 108.800 0.040 0.000 2.157 8 G HA2 -0.139 3.714 3.960 -0.179 0.000 0.239 8 G HA3 -0.139 3.714 3.960 -0.179 0.000 0.239 8 G C 0.461 175.335 174.900 -0.042 0.000 0.982 8 G CA 0.014 45.112 45.100 -0.004 0.000 0.650 8 G HN 1.087 nan 8.290 nan 0.000 0.527 9 G N -0.818 107.969 108.800 -0.022 0.000 2.653 9 G HA2 0.769 4.622 3.960 -0.179 0.000 0.265 9 G HA3 0.769 4.622 3.960 -0.179 0.000 0.265 9 G C 0.826 175.711 174.900 -0.024 0.000 1.237 9 G CA 1.166 46.246 45.100 -0.032 0.000 0.946 9 G HN 1.891 nan 8.290 nan 0.000 0.522 10 G N -1.730 107.061 108.800 -0.015 0.000 2.260 10 G HA2 0.305 4.158 3.960 -0.179 0.000 0.250 10 G HA3 0.305 4.158 3.960 -0.179 0.000 0.250 10 G C -1.406 173.501 174.900 0.011 0.000 1.340 10 G CA -0.415 44.680 45.100 -0.007 0.000 1.056 10 G HN 0.993 nan 8.290 nan 0.000 0.471 11 L N 0.485 121.722 121.223 0.023 0.000 2.312 11 L HA 0.742 4.975 4.340 -0.179 0.000 0.281 11 L C 0.069 176.977 176.870 0.064 0.000 1.070 11 L CA -0.304 54.579 54.840 0.073 0.000 0.805 11 L CB 1.591 43.706 42.059 0.094 0.000 1.174 11 L HN 0.733 nan 8.230 nan 0.000 0.434 12 V N 3.198 123.164 119.914 0.086 0.000 2.808 12 V HA 0.474 4.487 4.120 -0.179 0.000 0.308 12 V C -0.463 175.674 176.094 0.072 0.000 1.099 12 V CA -1.291 61.039 62.300 0.051 0.000 0.920 12 V CB 1.768 33.596 31.823 0.007 0.000 1.014 12 V HN 0.516 nan 8.190 nan 0.000 0.425 13 K N 2.036 122.464 120.400 0.047 0.000 2.237 13 K HA 0.588 4.801 4.320 -0.179 0.000 0.270 13 K C 0.401 177.016 176.600 0.024 0.000 1.015 13 K CA -0.123 56.183 56.287 0.032 0.000 0.949 13 K CB 1.631 34.141 32.500 0.017 0.000 0.976 13 K HN 0.969 nan 8.250 nan 0.000 0.472 14 A N 1.278 124.108 122.820 0.015 0.000 2.513 14 A HA 0.345 4.558 4.320 -0.179 0.000 0.274 14 A C 1.134 178.728 177.584 0.016 0.000 1.115 14 A CA 0.999 53.047 52.037 0.018 0.000 0.792 14 A CB -0.992 18.011 19.000 0.006 0.000 1.053 14 A HN 0.910 nan 8.150 nan 0.000 0.515 15 G N 1.686 110.502 108.800 0.027 0.000 2.192 15 G HA2 0.036 3.889 3.960 -0.179 0.000 0.193 15 G HA3 0.036 3.889 3.960 -0.179 0.000 0.193 15 G C 0.760 175.677 174.900 0.028 0.000 0.999 15 G CA 0.177 45.293 45.100 0.027 0.000 0.659 15 G HN 1.679 nan 8.290 nan 0.000 0.503 16 G N -0.241 108.571 108.800 0.021 0.000 2.563 16 G HA2 0.607 4.460 3.960 -0.179 0.000 0.283 16 G HA3 0.607 4.460 3.960 -0.179 0.000 0.283 16 G C -0.030 174.871 174.900 0.002 0.000 1.309 16 G CA 0.585 45.693 45.100 0.013 0.000 1.022 16 G HN 0.865 nan 8.290 nan 0.000 0.501 17 S N -1.324 114.363 115.700 -0.021 0.000 2.536 17 S HA 0.702 5.065 4.470 -0.179 0.000 0.298 17 S C -1.138 173.373 174.600 -0.148 0.000 1.083 17 S CA -0.354 57.794 58.200 -0.087 0.000 0.995 17 S CB 1.758 64.951 63.200 -0.010 0.000 1.058 17 S HN 0.572 nan 8.310 nan 0.000 0.488 18 L N 1.949 123.016 121.223 -0.260 0.000 2.549 18 L HA 0.550 4.783 4.340 -0.179 0.000 0.259 18 L C -1.088 175.570 176.870 -0.353 0.000 0.934 18 L CA -0.301 54.384 54.840 -0.258 0.000 0.865 18 L CB 1.872 43.787 42.059 -0.240 0.000 1.352 18 L HN 0.693 nan 8.230 nan 0.000 0.410 19 R N 4.731 125.069 120.500 -0.270 0.000 2.393 19 R HA 0.706 4.939 4.340 -0.179 0.000 0.315 19 R C -1.628 174.557 176.300 -0.190 0.000 0.952 19 R CA -0.597 55.350 56.100 -0.255 0.000 0.842 19 R CB 0.949 31.144 30.300 -0.175 0.000 1.163 19 R HN 0.717 nan 8.270 nan 0.000 0.450 20 L N 2.717 123.776 121.223 -0.274 0.000 2.360 20 L HA 0.508 4.740 4.340 -0.179 0.000 0.271 20 L C 0.064 176.976 176.870 0.069 0.000 1.057 20 L CA -0.710 54.018 54.840 -0.188 0.000 0.803 20 L CB 1.873 43.626 42.059 -0.510 0.000 1.207 20 L HN 0.743 nan 8.230 nan 0.000 0.445 21 S N 0.204 116.043 115.700 0.232 0.000 2.570 21 S HA 0.590 4.953 4.470 -0.179 0.000 0.286 21 S C -1.054 173.740 174.600 0.323 0.000 1.099 21 S CA -0.833 57.526 58.200 0.264 0.000 0.913 21 S CB 1.912 65.263 63.200 0.252 0.000 1.085 21 S HN 0.708 nan 8.310 nan 0.000 0.480 22 c N 2.348 121.051 118.600 0.173 0.000 2.397 22 c HA 0.888 5.351 4.570 -0.179 0.000 0.325 22 c C 0.539 174.465 174.090 -0.273 0.000 1.201 22 c CA 0.330 56.642 56.329 -0.028 0.000 1.377 22 c CB 0.025 42.385 42.510 -0.250 0.000 2.038 22 c HN 1.249 nan 8.230 nan 0.000 0.457 23 G N 3.628 112.192 108.800 -0.393 0.000 2.537 23 G HA2 0.784 4.637 3.960 -0.179 0.000 0.323 23 G HA3 0.784 4.637 3.960 -0.179 0.000 0.323 23 G C -0.617 173.954 174.900 -0.549 0.000 1.207 23 G CA 0.001 44.548 45.100 -0.921 0.000 0.976 23 G HN 1.679 nan 8.290 nan 0.000 0.487 24 V N -2.569 116.978 119.914 -0.610 0.000 3.158 24 V HA 0.952 4.965 4.120 -0.179 0.000 0.311 24 V C -0.308 175.576 176.094 -0.349 0.000 1.181 24 V CA -0.915 61.096 62.300 -0.482 0.000 1.054 24 V CB 1.718 32.993 31.823 -0.913 0.000 1.085 24 V HN 0.759 nan 8.190 nan 0.000 0.446 25 S N 1.812 117.380 115.700 -0.220 0.000 2.575 25 S HA 0.601 4.963 4.470 -0.179 0.000 0.278 25 S C -0.147 174.449 174.600 -0.007 0.000 1.139 25 S CA -0.301 57.835 58.200 -0.107 0.000 0.954 25 S CB 1.122 64.298 63.200 -0.040 0.000 1.054 25 S HN 1.055 nan 8.310 nan 0.000 0.483 26 N N 0.662 119.360 118.700 -0.004 0.000 2.850 26 N HA -0.170 4.463 4.740 -0.179 0.000 0.249 26 N C -0.565 175.058 175.510 0.188 0.000 1.060 26 N CA 1.655 54.751 53.050 0.077 0.000 0.825 26 N CB -1.581 36.959 38.487 0.088 0.000 1.132 26 N HN 0.690 nan 8.380 nan 0.000 0.564 27 F N -1.723 118.203 119.950 -0.040 0.000 2.713 27 F HA 0.707 5.127 4.527 -0.179 0.000 0.311 27 F C -1.102 174.683 175.800 -0.024 0.000 1.141 27 F CA -1.260 56.725 58.000 -0.024 0.000 0.939 27 F CB 0.957 39.937 39.000 -0.034 0.000 1.325 27 F HN -0.335 nan 8.300 nan 0.000 0.453 28 R N 2.774 123.341 120.500 0.111 0.000 2.407 28 R HA 0.454 4.687 4.340 -0.179 0.000 0.303 28 R C 0.848 177.241 176.300 0.155 0.000 0.981 28 R CA -0.398 55.698 56.100 -0.006 0.000 0.905 28 R CB 1.644 31.969 30.300 0.042 0.000 1.099 28 R HN 1.044 nan 8.270 nan 0.000 0.459 29 I N -0.690 119.884 120.570 0.006 0.000 2.761 29 I HA -0.135 3.928 4.170 -0.179 0.000 0.261 29 I C 1.848 178.065 176.117 0.167 0.000 1.198 29 I CA 0.951 62.347 61.300 0.159 0.000 1.482 29 I CB -0.196 37.801 38.000 -0.006 0.000 1.100 29 I HN 0.513 nan 8.210 nan 0.000 0.445 30 S N 2.818 118.566 115.700 0.080 0.000 2.393 30 S HA -0.298 4.065 4.470 -0.179 0.000 0.234 30 S C 2.069 176.668 174.600 -0.000 0.000 1.064 30 S CA 1.499 59.722 58.200 0.038 0.000 1.088 30 S CB -1.086 62.127 63.200 0.021 0.000 0.939 30 S HN 0.643 nan 8.310 nan 0.000 0.448 31 A N 1.301 124.082 122.820 -0.066 0.000 2.238 31 A HA 0.225 4.438 4.320 -0.179 0.000 0.208 31 A C 0.511 177.879 177.584 -0.360 0.000 1.177 31 A CA -0.126 51.784 52.037 -0.211 0.000 0.804 31 A CB -0.346 18.490 19.000 -0.274 0.000 0.823 31 A HN 0.698 nan 8.150 nan 0.000 0.482 32 H N -0.403 118.682 119.070 0.026 0.000 2.469 32 H HA 0.276 4.725 4.556 -0.178 0.000 0.342 32 H C -0.508 174.812 175.328 -0.013 0.000 1.115 32 H CA -0.290 55.758 56.048 -0.001 0.000 1.204 32 H CB 1.207 30.969 29.762 0.000 0.000 1.492 32 H HN 0.019 nan 8.280 nan 0.000 0.499 33 T N 4.644 119.250 114.554 0.086 0.000 2.870 33 T HA 0.173 4.416 4.350 -0.179 0.000 0.300 33 T C 0.667 175.344 174.700 -0.038 0.000 0.989 33 T CA -0.293 61.828 62.100 0.035 0.000 1.139 33 T CB 0.085 68.972 68.868 0.032 0.000 0.920 33 T HN 0.244 nan 8.240 nan 0.000 0.537 34 M N 3.749 123.308 119.600 -0.068 0.000 2.508 34 M HA 0.463 4.836 4.480 -0.179 0.000 0.327 34 M C 0.061 176.221 176.300 -0.234 0.000 1.160 34 M CA -0.666 54.517 55.300 -0.196 0.000 0.980 34 M CB 1.700 34.203 32.600 -0.161 0.000 1.693 34 M HN 0.519 nan 8.290 nan 0.000 0.452 35 N N 0.694 119.128 118.700 -0.443 0.000 2.321 35 N HA 0.512 5.145 4.740 -0.179 0.000 0.290 35 N C -1.847 173.386 175.510 -0.461 0.000 1.212 35 N CA -0.440 52.414 53.050 -0.327 0.000 0.767 35 N CB 2.426 40.620 38.487 -0.488 0.000 1.494 35 N HN 0.536 nan 8.380 nan 0.000 0.479 36 W N 0.820 122.101 121.300 -0.032 0.000 2.573 36 W HA 0.606 5.158 4.660 -0.180 0.000 0.326 36 W C -0.422 176.151 176.519 0.090 0.000 1.049 36 W CA -0.486 56.893 57.345 0.056 0.000 1.220 36 W CB 1.441 30.968 29.460 0.112 0.000 1.373 36 W HN -0.011 nan 8.180 nan 0.000 0.507 37 V N 3.548 123.738 119.914 0.460 0.000 2.925 37 V HA 0.638 4.651 4.120 -0.179 0.000 0.311 37 V C -0.481 175.885 176.094 0.452 0.000 1.104 37 V CA -1.475 61.098 62.300 0.455 0.000 0.954 37 V CB 2.174 34.344 31.823 0.578 0.000 1.022 37 V HN 0.570 nan 8.190 nan 0.000 0.427 38 R N 2.183 122.833 120.500 0.249 0.000 2.686 38 R HA 0.775 5.008 4.340 -0.179 0.000 0.283 38 R C -0.874 175.518 176.300 0.153 0.000 0.978 38 R CA -0.973 55.123 56.100 -0.006 0.000 0.897 38 R CB 2.387 32.303 30.300 -0.640 0.000 1.192 38 R HN 0.653 nan 8.270 nan 0.000 0.457 39 R N 2.617 123.234 120.500 0.196 0.000 2.215 39 R HA 0.245 4.478 4.340 -0.179 0.000 0.336 39 R C -0.203 176.146 176.300 0.082 0.000 0.996 39 R CA -0.628 55.600 56.100 0.213 0.000 0.847 39 R CB 1.205 31.720 30.300 0.359 0.000 1.127 39 R HN 0.630 nan 8.270 nan 0.000 0.465 40 V N 2.774 122.728 119.914 0.068 0.000 2.649 40 V HA 0.445 4.458 4.120 -0.179 0.000 0.292 40 V C -2.178 173.953 176.094 0.062 0.000 1.055 40 V CA -2.223 60.107 62.300 0.050 0.000 1.023 40 V CB 0.968 32.819 31.823 0.046 0.000 0.992 40 V HN 0.707 nan 8.190 nan 0.000 0.480 41 P HA 0.305 nan 4.420 nan 0.000 0.259 41 P C 0.672 178.008 177.300 0.059 0.000 1.635 41 P CA 0.666 63.807 63.100 0.068 0.000 1.199 41 P CB 0.166 31.914 31.700 0.079 0.000 1.850 42 G N 1.232 110.064 108.800 0.054 0.000 2.327 42 G HA2 0.242 4.095 3.960 -0.179 0.000 0.193 42 G HA3 0.242 4.095 3.960 -0.179 0.000 0.193 42 G C 0.383 175.306 174.900 0.039 0.000 1.535 42 G CA -0.001 45.126 45.100 0.045 0.000 0.598 42 G HN 0.492 nan 8.290 nan 0.000 1.134 43 G N 0.936 109.759 108.800 0.038 0.000 3.378 43 G HA2 0.574 4.427 3.960 -0.179 0.000 0.332 43 G HA3 0.574 4.427 3.960 -0.179 0.000 0.332 43 G C 0.228 175.154 174.900 0.043 0.000 1.490 43 G CA 0.348 45.478 45.100 0.049 0.000 1.068 43 G HN 0.519 nan 8.290 nan 0.000 0.492 44 G N 0.477 109.304 108.800 0.046 0.000 2.547 44 G HA2 0.586 4.439 3.960 -0.179 0.000 0.291 44 G HA3 0.586 4.439 3.960 -0.179 0.000 0.291 44 G C -0.148 174.795 174.900 0.071 0.000 1.211 44 G CA -0.739 44.387 45.100 0.044 0.000 0.950 44 G HN 0.562 nan 8.290 nan 0.000 0.504 45 L N -0.314 120.956 121.223 0.079 0.000 2.334 45 L HA 0.561 4.794 4.340 -0.179 0.000 0.275 45 L C 0.098 177.067 176.870 0.165 0.000 1.036 45 L CA -0.573 54.351 54.840 0.140 0.000 0.807 45 L CB 1.922 44.069 42.059 0.148 0.000 1.231 45 L HN 0.556 nan 8.230 nan 0.000 0.438 46 E N 1.701 122.024 120.200 0.205 0.000 2.265 46 E HA 0.128 4.371 4.350 -0.179 0.000 0.262 46 E C -1.628 175.145 176.600 0.287 0.000 0.889 46 E CA -0.764 55.760 56.400 0.206 0.000 0.789 46 E CB 1.392 31.164 29.700 0.119 0.000 1.221 46 E HN 0.494 nan 8.360 nan 0.000 0.414 47 W N 6.025 127.429 121.300 0.175 0.000 2.251 47 W HA 0.176 4.730 4.660 -0.178 0.000 0.327 47 W C -0.403 176.237 176.519 0.202 0.000 1.361 47 W CA 0.030 57.507 57.345 0.220 0.000 1.234 47 W CB 0.906 30.485 29.460 0.197 0.000 1.212 47 W HN 0.387 nan 8.180 nan 0.000 0.557 48 V N 4.893 124.451 119.914 -0.594 0.000 2.721 48 V HA 0.469 4.482 4.120 -0.179 0.000 0.236 48 V C 0.762 176.298 176.094 -0.930 0.000 1.116 48 V CA 0.954 62.950 62.300 -0.507 0.000 1.148 48 V CB -0.612 31.248 31.823 0.061 0.000 0.886 48 V HN 0.721 nan 8.190 nan 0.000 0.490 49 A N -0.098 122.239 122.820 -0.804 0.000 2.604 49 A HA 0.764 4.977 4.320 -0.179 0.000 0.295 49 A C -0.739 176.870 177.584 0.042 0.000 1.067 49 A CA 0.192 51.961 52.037 -0.446 0.000 0.683 49 A CB 1.819 20.799 19.000 -0.033 0.000 1.281 49 A HN 0.485 nan 8.150 nan 0.000 0.407 50 S N 0.333 116.156 115.700 0.206 0.000 2.541 50 S HA 0.777 5.140 4.470 -0.179 0.000 0.280 50 S C -0.944 173.722 174.600 0.111 0.000 1.112 50 S CA -0.490 57.869 58.200 0.265 0.000 0.925 50 S CB 1.415 64.862 63.200 0.411 0.000 1.067 50 S HN 1.552 nan 8.310 nan 0.000 0.479 51 I N 3.182 123.811 120.570 0.099 0.000 2.439 51 I HA 0.478 4.541 4.170 -0.179 0.000 0.285 51 I C 0.249 176.422 176.117 0.093 0.000 1.021 51 I CA -0.270 61.088 61.300 0.097 0.000 1.091 51 I CB 1.814 39.883 38.000 0.115 0.000 1.242 51 I HN 1.019 nan 8.210 nan 0.000 0.439 52 S N 4.095 119.868 115.700 0.123 0.000 2.617 52 S HA 0.277 4.640 4.470 -0.179 0.000 0.259 52 S C 0.424 175.071 174.600 0.079 0.000 1.301 52 S CA -0.122 58.150 58.200 0.120 0.000 0.984 52 S CB 0.744 64.069 63.200 0.209 0.000 0.954 52 S HN 0.752 nan 8.310 nan 0.000 0.572 53 T N -0.641 113.950 114.554 0.061 0.000 2.946 53 T HA 0.273 4.516 4.350 -0.179 0.000 0.311 53 T C 0.749 175.463 174.700 0.023 0.000 1.063 53 T CA 0.030 62.151 62.100 0.035 0.000 1.139 53 T CB -0.155 68.722 68.868 0.015 0.000 0.994 53 T HN 1.452 nan 8.240 nan 0.000 0.547 54 S N 1.411 117.123 115.700 0.019 0.000 3.270 54 S HA -0.258 4.105 4.470 -0.179 0.000 0.293 54 S C 1.058 175.661 174.600 0.006 0.000 1.278 54 S CA 0.887 59.092 58.200 0.008 0.000 1.038 54 S CB -2.362 60.832 63.200 -0.009 0.000 1.218 54 S HN 1.655 nan 8.310 nan 0.000 0.659 55 S N -1.706 114.009 115.700 0.025 0.000 3.380 55 S HA -0.275 4.088 4.470 -0.179 0.000 0.300 55 S C 1.240 175.833 174.600 -0.012 0.000 1.255 55 S CA 1.405 59.626 58.200 0.035 0.000 0.963 55 S CB -2.330 60.902 63.200 0.053 0.000 1.106 55 S HN 0.870 nan 8.310 nan 0.000 0.629 56 T N -0.501 113.999 114.554 -0.089 0.000 2.684 56 T HA -0.065 4.178 4.350 -0.179 0.000 0.267 56 T C 0.518 174.986 174.700 -0.386 0.000 1.036 56 T CA 1.542 63.468 62.100 -0.290 0.000 1.148 56 T CB -0.174 68.443 68.868 -0.418 0.000 0.863 56 T HN 0.585 nan 8.240 nan 0.000 0.436 57 Y N 0.427 120.759 120.300 0.052 0.000 2.409 57 Y HA 0.674 5.117 4.550 -0.179 0.000 0.343 57 Y C -0.070 175.861 175.900 0.051 0.000 0.973 57 Y CA -1.464 56.669 58.100 0.056 0.000 1.064 57 Y CB 1.386 39.875 38.460 0.048 0.000 1.207 57 Y HN -0.184 nan 8.280 nan 0.000 0.452 58 R N 2.194 122.822 120.500 0.214 0.000 2.483 58 R HA 0.429 4.662 4.340 -0.179 0.000 0.303 58 R C -1.668 174.612 176.300 -0.032 0.000 0.987 58 R CA -0.506 55.623 56.100 0.048 0.000 0.881 58 R CB 1.288 31.651 30.300 0.104 0.000 1.177 58 R HN 0.594 nan 8.270 nan 0.000 0.451 59 D N 2.370 122.682 120.400 -0.145 0.000 2.350 59 D HA 0.336 4.869 4.640 -0.179 0.000 0.245 59 D C -0.744 175.435 176.300 -0.202 0.000 1.036 59 D CA -0.288 53.731 54.000 0.032 0.000 0.848 59 D CB 2.146 43.109 40.800 0.272 0.000 1.307 59 D HN 0.294 nan 8.370 nan 0.000 0.469 60 Y N -0.035 120.405 120.300 0.233 0.000 2.545 60 Y HA 0.486 4.929 4.550 -0.179 0.000 0.348 60 Y C 0.466 176.345 175.900 -0.034 0.000 1.002 60 Y CA -1.161 56.906 58.100 -0.056 0.000 1.039 60 Y CB 1.445 39.890 38.460 -0.025 0.000 1.271 60 Y HN 0.375 nan 8.280 nan 0.000 0.467 61 A N 0.957 123.677 122.820 -0.166 0.000 2.425 61 A HA 0.131 4.344 4.320 -0.179 0.000 0.242 61 A C 0.743 178.364 177.584 0.062 0.000 1.077 61 A CA -0.174 51.885 52.037 0.037 0.000 0.781 61 A CB 0.116 19.057 19.000 -0.098 0.000 1.020 61 A HN 0.892 nan 8.150 nan 0.000 0.494 62 D N 1.375 121.832 120.400 0.095 0.000 2.149 62 D HA -0.127 4.406 4.640 -0.179 0.000 0.198 62 D C 2.109 178.401 176.300 -0.012 0.000 0.990 62 D CA 1.876 55.908 54.000 0.052 0.000 0.839 62 D CB -0.331 40.507 40.800 0.062 0.000 0.948 62 D HN 0.654 nan 8.370 nan 0.000 0.460 63 A N 0.508 123.305 122.820 -0.039 0.000 2.070 63 A HA -0.094 4.119 4.320 -0.179 0.000 0.220 63 A C 2.228 179.694 177.584 -0.197 0.000 1.159 63 A CA 1.731 53.716 52.037 -0.087 0.000 0.656 63 A CB -0.220 18.738 19.000 -0.071 0.000 0.800 63 A HN 0.272 nan 8.150 nan 0.000 0.453 64 V N -5.182 114.560 119.914 -0.287 0.000 3.604 64 V HA 0.274 4.287 4.120 -0.179 0.000 0.277 64 V C 0.451 176.356 176.094 -0.315 0.000 1.399 64 V CA -0.391 61.581 62.300 -0.545 0.000 1.034 64 V CB -0.348 30.769 31.823 -1.176 0.000 0.824 64 V HN 0.132 nan 8.190 nan 0.000 0.439 65 K N 2.064 122.371 120.400 -0.156 0.000 2.491 65 K HA 0.215 4.428 4.320 -0.179 0.000 0.279 65 K C 1.424 177.949 176.600 -0.126 0.000 1.026 65 K CA 1.444 57.659 56.287 -0.121 0.000 1.070 65 K CB 0.258 32.754 32.500 -0.005 0.000 0.887 65 K HN 0.925 nan 8.250 nan 0.000 0.481 66 G N 3.986 112.677 108.800 -0.181 0.000 2.253 66 G HA2 -0.336 3.516 3.960 -0.179 0.000 0.251 66 G HA3 -0.336 3.516 3.960 -0.179 0.000 0.251 66 G C 1.053 175.924 174.900 -0.048 0.000 0.998 66 G CA 0.466 45.503 45.100 -0.105 0.000 0.621 66 G HN 0.648 nan 8.290 nan 0.000 0.524 67 R N -1.172 119.324 120.500 -0.006 0.000 2.195 67 R HA 0.367 4.600 4.340 -0.179 0.000 0.197 67 R C 0.182 176.684 176.300 0.337 0.000 0.990 67 R CA 0.331 56.530 56.100 0.165 0.000 1.048 67 R CB 0.265 30.684 30.300 0.197 0.000 0.997 67 R HN 0.279 nan 8.270 nan 0.000 0.502 68 F N 0.645 120.488 119.950 -0.179 0.000 2.450 68 F HA 0.381 4.800 4.527 -0.179 0.000 0.332 68 F C 0.173 175.816 175.800 -0.262 0.000 1.093 68 F CA -0.952 56.943 58.000 -0.176 0.000 1.003 68 F CB 1.998 40.948 39.000 -0.083 0.000 1.151 68 F HN -0.312 nan 8.300 nan 0.000 0.474 69 T N 2.492 117.092 114.554 0.078 0.000 2.881 69 T HA 0.433 4.676 4.350 -0.179 0.000 0.291 69 T C -1.067 173.784 174.700 0.252 0.000 0.990 69 T CA -0.532 61.671 62.100 0.171 0.000 0.976 69 T CB 1.793 70.716 68.868 0.091 0.000 0.970 69 T HN 0.417 nan 8.240 nan 0.000 0.438 70 V N 4.072 124.248 119.914 0.437 0.000 2.472 70 V HA 0.866 4.879 4.120 -0.179 0.000 0.290 70 V C -0.326 175.929 176.094 0.268 0.000 1.037 70 V CA -0.119 62.366 62.300 0.308 0.000 0.908 70 V CB 1.446 33.445 31.823 0.294 0.000 0.985 70 V HN 1.100 nan 8.190 nan 0.000 0.454 71 S N 6.728 122.599 115.700 0.285 0.000 2.618 71 S HA 0.831 5.194 4.470 -0.179 0.000 0.277 71 S C -0.911 173.881 174.600 0.321 0.000 1.138 71 S CA -1.089 57.270 58.200 0.266 0.000 0.844 71 S CB 2.156 65.489 63.200 0.221 0.000 1.127 71 S HN 1.108 nan 8.310 nan 0.000 0.474 72 R N 0.226 120.881 120.500 0.257 0.000 2.725 72 R HA 0.642 4.875 4.340 -0.179 0.000 0.277 72 R C -2.020 174.413 176.300 0.222 0.000 0.987 72 R CA -0.774 55.460 56.100 0.222 0.000 0.901 72 R CB 1.614 31.994 30.300 0.133 0.000 1.207 72 R HN 0.616 nan 8.270 nan 0.000 0.463 73 D N 1.997 122.534 120.400 0.227 0.000 2.408 73 D HA 0.108 4.641 4.640 -0.179 0.000 0.261 73 D C -0.495 175.887 176.300 0.138 0.000 1.190 73 D CA -0.340 53.783 54.000 0.205 0.000 0.910 73 D CB 1.693 42.672 40.800 0.297 0.000 1.097 73 D HN 0.506 nan 8.370 nan 0.000 0.522 74 D N 1.448 121.902 120.400 0.090 0.000 2.178 74 D HA -0.081 4.452 4.640 -0.179 0.000 0.201 74 D C 2.232 178.560 176.300 0.048 0.000 0.980 74 D CA 0.553 54.586 54.000 0.054 0.000 0.842 74 D CB 0.513 41.339 40.800 0.043 0.000 0.948 74 D HN 0.425 nan 8.370 nan 0.000 0.472 75 L N 0.284 121.545 121.223 0.062 0.000 2.046 75 L HA -0.173 4.060 4.340 -0.179 0.000 0.208 75 L C 1.844 178.755 176.870 0.068 0.000 1.077 75 L CA 1.319 56.192 54.840 0.055 0.000 0.747 75 L CB -0.068 42.023 42.059 0.052 0.000 0.896 75 L HN -0.079 nan 8.230 nan 0.000 0.432 76 E N -1.108 119.165 120.200 0.121 0.000 2.474 76 E HA -0.037 4.206 4.350 -0.179 0.000 0.194 76 E C -0.505 176.216 176.600 0.202 0.000 1.041 76 E CA 0.035 56.553 56.400 0.196 0.000 0.874 76 E CB 0.309 30.168 29.700 0.266 0.000 0.914 76 E HN 0.190 nan 8.360 nan 0.000 0.498 77 D N -0.291 120.147 120.400 0.063 0.000 2.737 77 D HA -0.191 4.341 4.640 -0.179 0.000 0.243 77 D C -1.140 174.945 176.300 -0.359 0.000 1.109 77 D CA 0.813 54.720 54.000 -0.154 0.000 0.702 77 D CB -1.370 39.253 40.800 -0.294 0.000 1.068 77 D HN 0.129 nan 8.370 nan 0.000 0.432 78 F N -0.628 119.238 119.950 -0.139 0.000 2.565 78 F HA 0.545 4.964 4.527 -0.179 0.000 0.313 78 F C 0.362 175.964 175.800 -0.330 0.000 1.091 78 F CA -0.834 56.999 58.000 -0.278 0.000 0.915 78 F CB 2.001 40.802 39.000 -0.332 0.000 1.208 78 F HN -0.239 nan 8.300 nan 0.000 0.453 79 V N 3.294 123.059 119.914 -0.248 0.000 2.604 79 V HA 0.488 4.501 4.120 -0.179 0.000 0.305 79 V C -1.163 174.885 176.094 -0.077 0.000 1.043 79 V CA -1.054 61.195 62.300 -0.085 0.000 0.888 79 V CB 1.838 33.639 31.823 -0.038 0.000 0.995 79 V HN 0.581 nan 8.190 nan 0.000 0.429 80 Y N 3.846 124.374 120.300 0.379 0.000 2.562 80 Y HA 0.773 5.215 4.550 -0.179 0.000 0.343 80 Y C -0.441 175.529 175.900 0.117 0.000 1.025 80 Y CA -1.095 57.160 58.100 0.259 0.000 1.082 80 Y CB 1.985 40.503 38.460 0.096 0.000 1.264 80 Y HN 0.460 nan 8.280 nan 0.000 0.478 81 L N 2.712 123.841 121.223 -0.157 0.000 2.427 81 L HA 0.458 4.691 4.340 -0.179 0.000 0.264 81 L C -1.131 175.443 176.870 -0.493 0.000 0.989 81 L CA -0.647 53.858 54.840 -0.557 0.000 0.865 81 L CB 1.297 42.491 42.059 -1.443 0.000 1.209 81 L HN 0.643 nan 8.230 nan 0.000 0.430 82 Q N 4.782 124.368 119.800 -0.355 0.000 2.322 82 Q HA 0.596 4.829 4.340 -0.179 0.000 0.256 82 Q C -1.321 174.284 176.000 -0.658 0.000 0.960 82 Q CA 0.324 55.860 55.803 -0.445 0.000 0.934 82 Q CB 1.016 29.580 28.738 -0.291 0.000 1.200 82 Q HN 0.655 nan 8.270 nan 0.000 0.435 83 M N 3.939 123.039 119.600 -0.834 0.000 2.227 83 M HA 0.422 4.795 4.480 -0.179 0.000 0.335 83 M C -0.894 175.010 176.300 -0.659 0.000 1.053 83 M CA -0.463 54.268 55.300 -0.949 0.000 0.973 83 M CB 1.677 33.562 32.600 -1.192 0.000 1.623 83 M HN 0.706 nan 8.290 nan 0.000 0.434 84 H N 0.274 119.247 119.070 -0.160 0.000 2.797 84 H HA 0.421 4.870 4.556 -0.178 0.000 0.362 84 H C -0.616 174.721 175.328 0.014 0.000 1.183 84 H CA -0.956 55.054 56.048 -0.064 0.000 1.197 84 H CB 1.402 31.137 29.762 -0.046 0.000 1.835 84 H HN 0.551 nan 8.280 nan 0.000 0.567 85 K N 1.117 121.608 120.400 0.152 0.000 3.177 85 K HA -0.220 3.993 4.320 -0.179 0.000 0.266 85 K C -0.725 175.939 176.600 0.106 0.000 0.937 85 K CA 0.274 56.619 56.287 0.098 0.000 0.702 85 K CB -1.149 31.399 32.500 0.081 0.000 1.365 85 K HN 0.478 nan 8.250 nan 0.000 0.466 86 M N 1.138 120.793 119.600 0.091 0.000 2.252 86 M HA 0.029 4.401 4.480 -0.179 0.000 0.348 86 M C 0.635 176.988 176.300 0.089 0.000 1.334 86 M CA 0.936 56.299 55.300 0.105 0.000 1.071 86 M CB 0.454 33.084 32.600 0.048 0.000 1.763 86 M HN 0.102 nan 8.290 nan 0.000 0.452 87 R N 1.739 122.304 120.500 0.108 0.000 2.643 87 R HA 0.363 4.596 4.340 -0.179 0.000 0.272 87 R C 0.974 177.326 176.300 0.085 0.000 0.995 87 R CA -0.898 55.249 56.100 0.078 0.000 1.032 87 R CB 1.022 31.361 30.300 0.065 0.000 1.126 87 R HN 0.508 nan 8.270 nan 0.000 0.505 88 V N 1.843 121.794 119.914 0.062 0.000 2.453 88 V HA -0.261 3.751 4.120 -0.179 0.000 0.252 88 V C 2.087 178.231 176.094 0.083 0.000 1.068 88 V CA 2.133 64.472 62.300 0.066 0.000 1.070 88 V CB -0.731 31.113 31.823 0.035 0.000 0.664 88 V HN 0.858 nan 8.190 nan 0.000 0.461 89 E N -0.206 120.038 120.200 0.073 0.000 2.516 89 E HA -0.193 4.050 4.350 -0.179 0.000 0.199 89 E C 0.694 177.358 176.600 0.106 0.000 1.069 89 E CA 0.964 57.408 56.400 0.074 0.000 0.876 89 E CB -0.289 29.440 29.700 0.049 0.000 0.843 89 E HN 0.580 nan 8.360 nan 0.000 0.530 90 D N 1.412 121.907 120.400 0.158 0.000 2.339 90 D HA 0.012 4.545 4.640 -0.179 0.000 0.217 90 D C -0.092 176.392 176.300 0.307 0.000 1.050 90 D CA 0.282 54.444 54.000 0.270 0.000 0.856 90 D CB 0.227 41.237 40.800 0.350 0.000 0.922 90 D HN 0.027 nan 8.370 nan 0.000 0.518 91 T N 1.642 116.320 114.554 0.206 0.000 2.829 91 T HA 0.415 4.658 4.350 -0.179 0.000 0.293 91 T C 0.266 175.065 174.700 0.164 0.000 0.970 91 T CA 0.125 62.344 62.100 0.198 0.000 1.168 91 T CB 0.665 69.630 68.868 0.161 0.000 0.911 91 T HN 0.171 nan 8.240 nan 0.000 0.535 92 A N 3.808 126.739 122.820 0.184 0.000 2.490 92 A HA 0.597 4.810 4.320 -0.179 0.000 0.292 92 A C -1.437 176.187 177.584 0.067 0.000 1.047 92 A CA -0.964 51.100 52.037 0.045 0.000 0.632 92 A CB 0.628 19.523 19.000 -0.175 0.000 1.323 92 A HN 0.685 nan 8.150 nan 0.000 0.448 93 I N 0.967 121.510 120.570 -0.045 0.000 2.342 93 I HA 0.400 4.463 4.170 -0.179 0.000 0.291 93 I C -1.099 174.854 176.117 -0.272 0.000 1.010 93 I CA -0.170 61.058 61.300 -0.120 0.000 1.308 93 I CB 0.792 38.674 38.000 -0.198 0.000 1.400 93 I HN 0.544 nan 8.210 nan 0.000 0.488 94 Y N 5.730 125.921 120.300 -0.181 0.000 2.341 94 Y HA 0.493 4.935 4.550 -0.180 0.000 0.337 94 Y C -0.619 175.256 175.900 -0.042 0.000 1.014 94 Y CA -0.364 57.748 58.100 0.020 0.000 1.111 94 Y CB 1.171 39.713 38.460 0.137 0.000 1.194 94 Y HN 0.335 nan 8.280 nan 0.000 0.462 95 Y N 1.322 121.921 120.300 0.498 0.000 2.485 95 Y HA 0.561 5.004 4.550 -0.178 0.000 0.345 95 Y C -0.083 175.901 175.900 0.140 0.000 0.998 95 Y CA -1.464 56.854 58.100 0.363 0.000 1.059 95 Y CB 1.341 40.083 38.460 0.470 0.000 1.234 95 Y HN 0.669 nan 8.280 nan 0.000 0.461 96 c N 0.716 119.281 118.600 -0.059 0.000 2.355 96 c HA 1.006 5.469 4.570 -0.179 0.000 0.332 96 c C -0.076 173.750 174.090 -0.440 0.000 1.255 96 c CA -0.692 55.240 56.329 -0.661 0.000 1.792 96 c CB -0.067 41.805 42.510 -1.063 0.000 2.300 96 c HN 0.999 nan 8.230 nan 0.000 0.515 97 A N 3.466 125.878 122.820 -0.681 0.000 2.475 97 A HA 0.844 5.057 4.320 -0.179 0.000 0.301 97 A C -0.614 176.493 177.584 -0.795 0.000 1.059 97 A CA -0.683 50.836 52.037 -0.864 0.000 0.710 97 A CB 1.163 19.219 19.000 -1.573 0.000 1.288 97 A HN 1.070 nan 8.150 nan 0.000 0.408 98 R N 1.515 121.634 120.500 -0.635 0.000 2.368 98 R HA 0.451 4.684 4.340 -0.179 0.000 0.302 98 R C -0.605 175.420 176.300 -0.458 0.000 1.002 98 R CA -0.436 55.363 56.100 -0.502 0.000 0.929 98 R CB 0.843 30.822 30.300 -0.535 0.000 1.073 98 R HN 0.676 nan 8.270 nan 0.000 0.464 99 K N 2.508 122.726 120.400 -0.303 0.000 2.276 99 K HA 0.426 4.639 4.320 -0.179 0.000 0.285 99 K C -0.848 175.779 176.600 0.045 0.000 1.062 99 K CA -0.058 56.185 56.287 -0.073 0.000 0.918 99 K CB 1.363 33.852 32.500 -0.017 0.000 1.055 99 K HN 0.864 nan 8.250 nan 0.000 0.477 100 G N 0.683 109.512 108.800 0.047 0.000 2.451 100 G HA2 0.406 4.259 3.960 -0.179 0.000 0.292 100 G HA3 0.406 4.259 3.960 -0.179 0.000 0.292 100 G C -1.669 173.252 174.900 0.036 0.000 1.427 100 G CA -0.504 44.642 45.100 0.077 0.000 0.792 100 G HN 0.528 nan 8.290 nan 0.000 0.498 101 S N -1.776 113.945 115.700 0.035 0.000 2.636 101 S HA 0.457 4.820 4.470 -0.179 0.000 0.268 101 S C 0.532 175.139 174.600 0.012 0.000 1.159 101 S CA 0.572 58.781 58.200 0.015 0.000 0.815 101 S CB 1.265 64.475 63.200 0.016 0.000 1.130 101 S HN 0.821 nan 8.310 nan 0.000 0.471 102 D N 1.134 121.535 120.400 0.003 0.000 2.149 102 D HA -0.167 4.366 4.640 -0.179 0.000 0.194 102 D C 0.259 176.561 176.300 0.005 0.000 1.001 102 D CA 1.347 55.348 54.000 0.001 0.000 0.849 102 D CB -0.195 40.603 40.800 -0.002 0.000 0.939 102 D HN 0.380 nan 8.370 nan 0.000 0.449 103 R N 0.317 120.819 120.500 0.004 0.000 2.360 103 R HA 0.480 4.713 4.340 -0.179 0.000 0.318 103 R C -0.524 175.777 176.300 0.001 0.000 0.950 103 R CA -0.589 55.511 56.100 0.001 0.000 0.837 103 R CB 2.000 32.299 30.300 -0.002 0.000 1.165 103 R HN 0.012 nan 8.270 nan 0.000 0.458 104 L N 3.014 124.234 121.223 -0.005 0.000 2.477 104 L HA 0.144 4.377 4.340 -0.179 0.000 0.272 104 L C 0.648 177.512 176.870 -0.010 0.000 1.157 104 L CA 0.248 55.082 54.840 -0.010 0.000 0.889 104 L CB 0.291 42.323 42.059 -0.044 0.000 1.158 104 L HN 0.749 nan 8.230 nan 0.000 0.473 105 S N 0.397 116.096 115.700 -0.003 0.000 2.751 105 S HA 0.354 4.717 4.470 -0.179 0.000 0.310 105 S C 0.381 174.980 174.600 -0.001 0.000 1.128 105 S CA -0.906 57.292 58.200 -0.003 0.000 0.931 105 S CB 1.828 65.026 63.200 -0.003 0.000 1.177 105 S HN 0.542 nan 8.310 nan 0.000 0.530 106 D N 0.728 121.126 120.400 -0.003 0.000 2.309 106 D HA 0.047 4.579 4.640 -0.179 0.000 0.212 106 D C -0.007 176.289 176.300 -0.006 0.000 0.968 106 D CA 1.342 55.340 54.000 -0.003 0.000 0.882 106 D CB -0.375 40.421 40.800 -0.006 0.000 0.918 106 D HN 0.535 nan 8.370 nan 0.000 0.503 107 N N 0.910 119.606 118.700 -0.006 0.000 2.653 107 N HA 0.073 4.706 4.740 -0.179 0.000 0.261 107 N C -1.937 173.573 175.510 0.000 0.000 1.216 107 N CA -0.376 52.669 53.050 -0.009 0.000 0.784 107 N CB 0.863 39.333 38.487 -0.028 0.000 1.327 107 N HN -0.300 nan 8.380 nan 0.000 0.539 108 D N 1.759 122.173 120.400 0.024 0.000 2.272 108 D HA 0.509 5.041 4.640 -0.179 0.000 0.247 108 D C -2.073 174.268 176.300 0.068 0.000 0.990 108 D CA -1.108 52.915 54.000 0.038 0.000 0.931 108 D CB 1.955 42.785 40.800 0.050 0.000 1.195 108 D HN 0.305 nan 8.370 nan 0.000 0.477 109 P HA 0.264 nan 4.420 nan 0.000 0.297 109 P C -0.456 177.006 177.300 0.270 0.000 1.303 109 P CA -0.452 62.690 63.100 0.070 0.000 0.753 109 P CB 0.586 32.301 31.700 0.026 0.000 1.281 110 F N 1.270 121.212 119.950 -0.014 0.000 2.406 110 F HA 0.102 4.521 4.527 -0.179 0.000 0.358 110 F C 1.426 177.236 175.800 0.016 0.000 1.161 110 F CA -1.060 56.865 58.000 -0.125 0.000 1.185 110 F CB -0.728 38.072 39.000 -0.333 0.000 1.421 110 F HN 0.261 nan 8.300 nan 0.000 0.576 111 D N 0.991 121.449 120.400 0.096 0.000 2.347 111 D HA 0.139 4.672 4.640 -0.179 0.000 0.213 111 D C 0.264 176.601 176.300 0.061 0.000 0.985 111 D CA 0.371 54.414 54.000 0.071 0.000 0.879 111 D CB 0.424 41.216 40.800 -0.012 0.000 0.919 111 D HN 0.280 nan 8.370 nan 0.000 0.526 112 A N -0.524 122.286 122.820 -0.017 0.000 2.459 112 A HA 0.561 4.774 4.320 -0.179 0.000 0.296 112 A C -1.967 175.618 177.584 0.002 0.000 1.039 112 A CA -0.925 51.116 52.037 0.008 0.000 0.698 112 A CB 1.024 19.894 19.000 -0.216 0.000 1.261 112 A HN 0.103 nan 8.150 nan 0.000 0.405 113 W N 1.016 122.281 121.300 -0.058 0.000 2.962 113 W HA 0.641 5.194 4.660 -0.179 0.000 0.341 113 W C 0.593 177.121 176.519 0.015 0.000 1.155 113 W CA -0.179 57.150 57.345 -0.027 0.000 1.165 113 W CB 1.950 31.393 29.460 -0.027 0.000 1.435 113 W HN 1.047 nan 8.180 nan 0.000 0.546 114 G N 1.416 110.398 108.800 0.303 0.000 2.528 114 G HA2 0.433 4.285 3.960 -0.179 0.000 0.289 114 G HA3 0.433 4.285 3.960 -0.179 0.000 0.289 114 G C -1.736 173.372 174.900 0.347 0.000 1.192 114 G CA -1.088 44.155 45.100 0.239 0.000 0.921 114 G HN 0.298 nan 8.290 nan 0.000 0.512 115 P HA 0.146 nan 4.420 nan 0.000 0.236 115 P C 0.853 178.338 177.300 0.308 0.000 1.177 115 P CA 1.164 64.422 63.100 0.263 0.000 0.773 115 P CB 0.259 32.049 31.700 0.150 0.000 0.878 116 G N -1.274 107.651 108.800 0.209 0.000 2.663 116 G HA2 -0.019 3.834 3.960 -0.179 0.000 0.686 116 G HA3 -0.019 3.834 3.960 -0.179 0.000 0.686 116 G C -1.178 173.710 174.900 -0.021 0.000 1.246 116 G CA -0.478 44.559 45.100 -0.105 0.000 0.795 116 G HN 0.294 nan 8.290 nan 0.000 0.627 117 T N -0.359 114.189 114.554 -0.011 0.000 2.861 117 T HA 0.584 4.827 4.350 -0.179 0.000 0.287 117 T C 0.170 174.903 174.700 0.056 0.000 1.003 117 T CA -0.113 62.015 62.100 0.047 0.000 0.977 117 T CB 1.410 70.331 68.868 0.087 0.000 0.996 117 T HN 1.264 nan 8.240 nan 0.000 0.448 118 V N 5.532 125.473 119.914 0.045 0.000 2.488 118 V HA 0.381 4.394 4.120 -0.179 0.000 0.277 118 V C 0.063 176.207 176.094 0.084 0.000 1.046 118 V CA -0.343 61.997 62.300 0.066 0.000 0.986 118 V CB 1.206 33.051 31.823 0.038 0.000 0.989 118 V HN 0.694 nan 8.190 nan 0.000 0.475 119 V N 4.508 124.514 119.914 0.152 0.000 2.409 119 V HA 0.462 4.475 4.120 -0.179 0.000 0.291 119 V C 0.098 176.281 176.094 0.150 0.000 1.020 119 V CA -0.311 62.059 62.300 0.117 0.000 0.848 119 V CB 2.056 33.915 31.823 0.059 0.000 0.990 119 V HN 0.952 nan 8.190 nan 0.000 0.430 120 T N 4.441 119.066 114.554 0.118 0.000 2.833 120 T HA 0.484 4.727 4.350 -0.179 0.000 0.297 120 T C -0.383 174.417 174.700 0.168 0.000 1.015 120 T CA -0.388 61.810 62.100 0.163 0.000 0.963 120 T CB 1.431 70.399 68.868 0.167 0.000 0.955 120 T HN 0.304 nan 8.240 nan 0.000 0.449 121 V N 3.288 123.300 119.914 0.162 0.000 2.350 121 V HA 0.761 4.774 4.120 -0.179 0.000 0.276 121 V C 0.157 176.330 176.094 0.131 0.000 1.028 121 V CA -0.419 61.958 62.300 0.128 0.000 0.860 121 V CB 1.209 33.094 31.823 0.104 0.000 0.990 121 V HN 0.908 nan 8.190 nan 0.000 0.453 122 S N 5.957 121.728 115.700 0.118 0.000 2.533 122 S HA 0.581 4.943 4.470 -0.179 0.000 0.271 122 S C -2.340 172.219 174.600 -0.069 0.000 1.143 122 S CA -0.961 57.255 58.200 0.027 0.000 0.891 122 S CB 2.593 65.835 63.200 0.070 0.000 1.105 122 S HN 0.494 nan 8.310 nan 0.000 0.468 123 P HA 0.217 nan 4.420 nan 0.000 0.241 123 P C 0.389 177.562 177.300 -0.211 0.000 1.191 123 P CA 0.175 63.200 63.100 -0.126 0.000 0.771 123 P CB -0.108 31.532 31.700 -0.100 0.000 0.929 124 A N 0.776 123.338 122.820 -0.430 0.000 2.332 124 A HA 0.487 4.700 4.320 -0.179 0.000 0.258 124 A C 0.661 177.961 177.584 -0.473 0.000 1.087 124 A CA -0.046 51.627 52.037 -0.606 0.000 0.802 124 A CB 0.121 18.472 19.000 -1.083 0.000 1.042 124 A HN 0.285 nan 8.150 nan 0.000 0.489 125 S N -0.266 115.311 115.700 -0.206 0.000 2.689 125 S HA 0.594 4.956 4.470 -0.179 0.000 0.306 125 S C -0.092 174.673 174.600 0.275 0.000 1.104 125 S CA -0.487 57.753 58.200 0.067 0.000 0.973 125 S CB 0.806 64.034 63.200 0.046 0.000 1.121 125 S HN 0.704 nan 8.310 nan 0.000 0.523 126 T N 2.124 116.872 114.554 0.323 0.000 2.738 126 T HA 0.130 4.372 4.350 -0.179 0.000 0.277 126 T C -0.137 174.728 174.700 0.274 0.000 0.981 126 T CA 0.653 62.951 62.100 0.329 0.000 1.211 126 T CB -0.664 68.323 68.868 0.198 0.000 0.932 126 T HN 0.569 nan 8.240 nan 0.000 0.522 127 K N 2.458 123.066 120.400 0.346 0.000 2.471 127 K HA 0.529 4.742 4.320 -0.179 0.000 0.252 127 K C 0.392 177.147 176.600 0.259 0.000 0.938 127 K CA -0.704 55.731 56.287 0.247 0.000 0.796 127 K CB 1.474 34.090 32.500 0.193 0.000 1.161 127 K HN 0.674 nan 8.250 nan 0.000 0.425 128 G N 4.012 112.929 108.800 0.195 0.000 2.527 128 G HA2 0.254 4.107 3.960 -0.179 0.000 0.248 128 G HA3 0.254 4.107 3.960 -0.179 0.000 0.248 128 G C -2.364 172.560 174.900 0.039 0.000 1.231 128 G CA -0.867 44.321 45.100 0.146 0.000 0.838 128 G HN 0.420 nan 8.290 nan 0.000 0.570 129 P HA 0.263 nan 4.420 nan 0.000 0.276 129 P C -0.336 176.916 177.300 -0.080 0.000 1.244 129 P CA -0.458 62.623 63.100 -0.033 0.000 0.801 129 P CB 1.398 32.992 31.700 -0.176 0.000 1.006 130 S N 0.024 115.664 115.700 -0.100 0.000 2.525 130 S HA 0.389 4.752 4.470 -0.179 0.000 0.278 130 S C -0.199 174.087 174.600 -0.522 0.000 1.234 130 S CA -0.522 57.481 58.200 -0.329 0.000 1.058 130 S CB 0.494 63.535 63.200 -0.266 0.000 0.983 130 S HN 0.186 nan 8.310 nan 0.000 0.495 131 V N 4.811 124.323 119.914 -0.670 0.000 2.376 131 V HA 0.493 4.506 4.120 -0.179 0.000 0.287 131 V C -1.149 174.603 176.094 -0.569 0.000 1.015 131 V CA -0.563 61.452 62.300 -0.476 0.000 0.834 131 V CB 0.345 32.017 31.823 -0.252 0.000 1.001 131 V HN 0.714 nan 8.190 nan 0.000 0.428 132 F N 6.125 126.097 119.950 0.036 0.000 2.492 132 F HA 0.702 5.132 4.527 -0.162 0.000 0.327 132 F C -2.114 173.724 175.800 0.063 0.000 1.079 132 F CA -2.941 55.086 58.000 0.045 0.000 0.967 132 F CB 1.749 40.778 39.000 0.047 0.000 1.169 132 F HN 0.263 nan 8.300 nan 0.000 0.472 133 P HA 0.298 nan 4.420 nan 0.000 0.282 133 P C -1.032 176.382 177.300 0.190 0.000 1.249 133 P CA -0.272 62.949 63.100 0.202 0.000 0.806 133 P CB 1.370 33.171 31.700 0.167 0.000 0.984 134 L N 1.993 123.328 121.223 0.186 0.000 2.313 134 L HA 0.501 4.733 4.340 -0.179 0.000 0.273 134 L C 0.640 177.576 176.870 0.109 0.000 1.028 134 L CA -0.801 54.122 54.840 0.137 0.000 0.871 134 L CB 0.920 43.064 42.059 0.142 0.000 1.242 134 L HN 0.363 nan 8.230 nan 0.000 0.434 135 A N 5.522 128.393 122.820 0.085 0.000 2.363 135 A HA 0.674 4.887 4.320 -0.179 0.000 0.270 135 A C -2.084 175.523 177.584 0.037 0.000 1.121 135 A CA -1.132 50.946 52.037 0.068 0.000 0.800 135 A CB -0.093 18.948 19.000 0.068 0.000 1.052 135 A HN 0.433 nan 8.150 nan 0.000 0.493 136 P HA 0.331 nan 4.420 nan 0.000 0.271 136 P C 0.492 177.799 177.300 0.012 0.000 1.218 136 P CA 0.174 63.275 63.100 0.003 0.000 0.780 136 P CB 0.633 32.325 31.700 -0.013 0.000 0.901 145 T N 1.668 116.214 114.554 -0.013 0.000 2.797 145 T HA 0.776 5.019 4.350 -0.179 0.000 0.279 145 T C -0.045 174.636 174.700 -0.031 0.000 0.991 145 T CA 0.429 62.515 62.100 -0.023 0.000 0.979 145 T CB 1.843 70.697 68.868 -0.022 0.000 0.943 145 T HN 0.832 nan 8.240 nan 0.000 0.444 146 A N 2.179 124.969 122.820 -0.050 0.000 2.344 146 A HA 1.018 5.230 4.320 -0.179 0.000 0.307 146 A C -0.662 176.862 177.584 -0.101 0.000 1.151 146 A CA -0.934 51.066 52.037 -0.061 0.000 0.842 146 A CB 1.278 20.244 19.000 -0.055 0.000 1.350 146 A HN 1.093 nan 8.150 nan 0.000 0.459 147 A N -0.278 122.481 122.820 -0.101 0.000 2.475 147 A HA 0.773 4.986 4.320 -0.179 0.000 0.301 147 A C -1.016 176.483 177.584 -0.141 0.000 1.059 147 A CA -0.424 51.532 52.037 -0.136 0.000 0.710 147 A CB 1.012 19.967 19.000 -0.074 0.000 1.288 147 A HN 1.983 nan 8.150 nan 0.000 0.408 148 L N -0.953 120.140 121.223 -0.218 0.000 2.359 148 L HA 1.098 5.331 4.340 -0.179 0.000 0.256 148 L C 0.091 176.874 176.870 -0.145 0.000 1.026 148 L CA -0.093 54.655 54.840 -0.154 0.000 0.828 148 L CB 1.502 43.465 42.059 -0.160 0.000 1.406 148 L HN 1.380 nan 8.230 nan 0.000 0.413 149 G N -1.395 107.464 108.800 0.098 0.000 2.561 149 G HA2 0.583 4.436 3.960 -0.179 0.000 0.310 149 G HA3 0.583 4.436 3.960 -0.179 0.000 0.310 149 G C -2.032 173.170 174.900 0.503 0.000 1.292 149 G CA -0.468 44.841 45.100 0.348 0.000 0.811 149 G HN 0.790 nan 8.290 nan 0.000 0.482 150 c N -0.377 118.503 118.600 0.465 0.000 2.535 150 c HA 0.678 5.141 4.570 -0.179 0.000 0.319 150 c C -0.617 173.604 174.090 0.218 0.000 1.171 150 c CA -0.561 55.924 56.329 0.259 0.000 1.394 150 c CB 0.653 43.212 42.510 0.081 0.000 1.990 150 c HN 0.775 nan 8.230 nan 0.000 0.466 151 L N 5.112 126.458 121.223 0.206 0.000 2.265 151 L HA 0.690 4.923 4.340 -0.179 0.000 0.289 151 L C -0.598 176.376 176.870 0.174 0.000 1.033 151 L CA 0.232 55.204 54.840 0.219 0.000 0.814 151 L CB 1.101 43.322 42.059 0.270 0.000 1.203 151 L HN 0.494 nan 8.230 nan 0.000 0.423 152 V N 6.070 126.073 119.914 0.149 0.000 2.294 152 V HA 0.459 4.472 4.120 -0.179 0.000 0.272 152 V C 0.105 176.348 176.094 0.249 0.000 1.027 152 V CA -0.584 61.767 62.300 0.086 0.000 0.823 152 V CB 0.691 32.500 31.823 -0.022 0.000 1.030 152 V HN 0.736 nan 8.190 nan 0.000 0.457 153 K N 2.516 123.055 120.400 0.232 0.000 2.318 153 K HA 0.457 4.669 4.320 -0.179 0.000 0.249 153 K C -0.730 176.019 176.600 0.248 0.000 0.942 153 K CA -0.643 55.811 56.287 0.278 0.000 0.808 153 K CB 1.366 34.058 32.500 0.320 0.000 1.189 153 K HN 0.626 nan 8.250 nan 0.000 0.428 154 D N 1.828 122.327 120.400 0.166 0.000 2.705 154 D HA -0.220 4.313 4.640 -0.179 0.000 0.240 154 D C -0.995 175.386 176.300 0.134 0.000 1.137 154 D CA 1.163 55.220 54.000 0.095 0.000 0.677 154 D CB -1.637 39.226 40.800 0.105 0.000 1.049 154 D HN 0.461 nan 8.370 nan 0.000 0.427 155 Y N -1.643 118.709 120.300 0.085 0.000 2.587 155 Y HA 0.813 5.302 4.550 -0.101 0.000 0.337 155 Y C -0.819 175.246 175.900 0.275 0.000 1.065 155 Y CA -1.817 56.300 58.100 0.028 0.000 1.126 155 Y CB 1.533 39.826 38.460 -0.279 0.000 1.279 155 Y HN -0.041 nan 8.280 nan 0.000 0.489 156 F N 2.754 122.842 119.950 0.230 0.000 2.639 156 F HA 0.577 4.999 4.527 -0.176 0.000 0.320 156 F C -3.058 172.991 175.800 0.415 0.000 1.128 156 F CA -1.871 56.309 58.000 0.299 0.000 1.037 156 F CB 2.209 41.312 39.000 0.172 0.000 1.288 156 F HN 0.454 nan 8.300 nan 0.000 0.463 157 P HA 0.278 nan 4.420 nan 0.000 0.301 157 P C -1.064 176.188 177.300 -0.079 0.000 1.309 157 P CA -0.326 62.335 63.100 -0.731 0.000 0.782 157 P CB 1.137 32.314 31.700 -0.871 0.000 1.282 158 E N 0.154 120.153 120.200 -0.335 0.000 2.404 158 E HA 0.196 4.439 4.350 -0.179 0.000 0.261 158 E C -1.744 174.809 176.600 -0.078 0.000 1.074 158 E CA -0.940 55.342 56.400 -0.197 0.000 0.917 158 E CB -0.222 29.203 29.700 -0.458 0.000 0.965 158 E HN 0.440 nan 8.360 nan 0.000 0.433 159 P HA 0.393 nan 4.420 nan 0.000 0.292 159 P C -1.140 176.179 177.300 0.032 0.000 1.304 159 P CA -0.631 62.472 63.100 0.006 0.000 0.848 159 P CB 1.173 32.856 31.700 -0.027 0.000 1.260 160 V N -0.444 119.429 119.914 -0.068 0.000 2.709 160 V HA 0.420 4.433 4.120 -0.179 0.000 0.308 160 V C -0.301 175.731 176.094 -0.103 0.000 1.062 160 V CA -0.340 61.863 62.300 -0.161 0.000 0.901 160 V CB 2.233 33.749 31.823 -0.511 0.000 1.003 160 V HN 0.641 nan 8.190 nan 0.000 0.425 161 T N 3.650 118.150 114.554 -0.091 0.000 2.867 161 T HA 0.740 4.983 4.350 -0.179 0.000 0.282 161 T C -0.609 174.033 174.700 -0.096 0.000 1.000 161 T CA -0.562 61.495 62.100 -0.071 0.000 1.042 161 T CB 1.730 70.563 68.868 -0.060 0.000 0.973 161 T HN 0.396 nan 8.240 nan 0.000 0.465 162 V N 2.615 122.482 119.914 -0.079 0.000 2.577 162 V HA 0.701 4.713 4.120 -0.179 0.000 0.303 162 V C -0.128 175.897 176.094 -0.116 0.000 1.042 162 V CA -0.901 61.322 62.300 -0.127 0.000 0.872 162 V CB 1.676 33.441 31.823 -0.096 0.000 0.998 162 V HN 1.115 nan 8.190 nan 0.000 0.423 163 S N 2.633 118.204 115.700 -0.215 0.000 2.634 163 S HA 0.840 5.202 4.470 -0.179 0.000 0.296 163 S C -1.671 172.728 174.600 -0.337 0.000 1.104 163 S CA -0.777 57.344 58.200 -0.132 0.000 0.920 163 S CB 1.927 65.091 63.200 -0.061 0.000 1.111 163 S HN 0.545 nan 8.310 nan 0.000 0.493 164 W N 0.986 122.294 121.300 0.014 0.000 2.600 164 W HA 0.525 5.151 4.660 -0.057 0.000 0.325 164 W C -0.145 176.400 176.519 0.043 0.000 1.034 164 W CA -0.284 57.084 57.345 0.039 0.000 1.226 164 W CB 0.914 30.403 29.460 0.048 0.000 1.379 164 W HN 0.830 nan 8.180 nan 0.000 0.466 165 N N 2.075 120.917 118.700 0.237 0.000 2.714 165 N HA -0.239 4.394 4.740 -0.179 0.000 0.252 165 N C 0.190 175.744 175.510 0.072 0.000 1.014 165 N CA 1.669 54.804 53.050 0.141 0.000 0.735 165 N CB -1.635 36.950 38.487 0.162 0.000 0.924 165 N HN 0.534 nan 8.380 nan 0.000 0.540 166 S N -2.748 112.969 115.700 0.028 0.000 3.533 166 S HA -0.156 4.207 4.470 -0.179 0.000 0.347 166 S C 1.379 175.992 174.600 0.022 0.000 1.101 166 S CA 1.872 60.075 58.200 0.006 0.000 1.009 166 S CB -1.550 61.649 63.200 -0.001 0.000 0.916 166 S HN 1.621 nan 8.310 nan 0.000 0.496 167 G N -0.614 108.215 108.800 0.049 0.000 2.194 167 G HA2 -0.112 3.741 3.960 -0.179 0.000 0.236 167 G HA3 -0.112 3.741 3.960 -0.179 0.000 0.236 167 G C 0.888 175.824 174.900 0.061 0.000 0.987 167 G CA 0.879 46.010 45.100 0.053 0.000 0.635 167 G HN 1.639 nan 8.290 nan 0.000 0.520 168 A N -0.804 122.057 122.820 0.068 0.000 1.969 168 A HA 0.483 4.696 4.320 -0.179 0.000 0.218 168 A C 1.283 178.912 177.584 0.076 0.000 1.169 168 A CA 1.776 53.849 52.037 0.060 0.000 0.635 168 A CB -0.003 19.029 19.000 0.054 0.000 0.810 168 A HN 1.275 nan 8.150 nan 0.000 0.445 169 L N 1.087 122.383 121.223 0.122 0.000 2.277 169 L HA 0.423 4.656 4.340 -0.179 0.000 0.284 169 L C 0.937 177.868 176.870 0.101 0.000 1.028 169 L CA 0.784 55.696 54.840 0.120 0.000 0.835 169 L CB 1.178 43.348 42.059 0.185 0.000 1.215 169 L HN 0.314 nan 8.230 nan 0.000 0.425 170 T N -1.460 113.117 114.554 0.038 0.000 2.987 170 T HA 0.209 4.451 4.350 -0.179 0.000 0.248 170 T C 0.794 175.462 174.700 -0.053 0.000 0.997 170 T CA 0.032 62.137 62.100 0.008 0.000 1.013 170 T CB -0.084 68.790 68.868 0.009 0.000 1.077 170 T HN 0.421 nan 8.240 nan 0.000 0.483 171 S N 1.348 117.016 115.700 -0.054 0.000 2.549 171 S HA 0.461 4.824 4.470 -0.179 0.000 0.283 171 S C 1.556 176.075 174.600 -0.135 0.000 1.320 171 S CA 0.366 58.517 58.200 -0.082 0.000 1.058 171 S CB 0.257 63.427 63.200 -0.050 0.000 0.882 171 S HN 1.041 nan 8.310 nan 0.000 0.498 172 G N 1.694 110.386 108.800 -0.180 0.000 2.168 172 G HA2 -0.249 3.604 3.960 -0.179 0.000 0.263 172 G HA3 -0.249 3.604 3.960 -0.179 0.000 0.263 172 G C 0.125 174.817 174.900 -0.346 0.000 0.977 172 G CA 0.133 45.095 45.100 -0.229 0.000 0.659 172 G HN 0.700 nan 8.290 nan 0.000 0.533 173 V N 2.306 121.999 119.914 -0.369 0.000 2.488 173 V HA 0.465 4.478 4.120 -0.179 0.000 0.277 173 V C 0.219 176.034 176.094 -0.464 0.000 1.046 173 V CA -0.374 61.733 62.300 -0.321 0.000 0.986 173 V CB 1.224 32.976 31.823 -0.117 0.000 0.989 173 V HN 0.360 nan 8.190 nan 0.000 0.475 174 H N 2.378 121.374 119.070 -0.124 0.000 2.906 174 H HA 0.352 4.798 4.556 -0.182 0.000 0.324 174 H C -0.442 174.723 175.328 -0.273 0.000 0.973 174 H CA -0.434 55.450 56.048 -0.273 0.000 1.321 174 H CB 1.963 31.470 29.762 -0.426 0.000 1.535 174 H HN 0.528 nan 8.280 nan 0.000 0.518 175 T N 5.140 119.628 114.554 -0.109 0.000 2.753 175 T HA 0.270 4.513 4.350 -0.179 0.000 0.297 175 T C 0.428 175.053 174.700 -0.125 0.000 0.981 175 T CA -0.456 61.636 62.100 -0.013 0.000 0.956 175 T CB -0.042 68.863 68.868 0.063 0.000 0.936 175 T HN 0.177 nan 8.240 nan 0.000 0.463 176 F N 3.916 123.943 119.950 0.127 0.000 2.410 176 F HA 0.345 4.759 4.527 -0.188 0.000 0.334 176 F C -1.561 174.297 175.800 0.097 0.000 1.134 176 F CA -2.188 55.872 58.000 0.100 0.000 1.227 176 F CB 0.049 39.102 39.000 0.090 0.000 1.194 176 F HN 0.343 nan 8.300 nan 0.000 0.571 177 P HA 0.141 nan 4.420 nan 0.000 0.268 177 P C -0.933 176.497 177.300 0.218 0.000 1.205 177 P CA -0.337 62.876 63.100 0.188 0.000 0.771 177 P CB 0.447 32.241 31.700 0.156 0.000 0.858 178 A N 2.684 125.624 122.820 0.200 0.000 2.483 178 A HA 0.386 4.599 4.320 -0.179 0.000 0.238 178 A C 0.246 177.975 177.584 0.241 0.000 1.070 178 A CA -0.158 52.027 52.037 0.246 0.000 0.770 178 A CB -0.298 18.845 19.000 0.238 0.000 1.008 178 A HN 0.477 nan 8.150 nan 0.000 0.497 179 V N 1.133 121.181 119.914 0.224 0.000 2.513 179 V HA 0.669 4.681 4.120 -0.179 0.000 0.299 179 V C -0.269 175.896 176.094 0.118 0.000 1.035 179 V CA -1.046 61.346 62.300 0.153 0.000 0.889 179 V CB 1.213 33.089 31.823 0.087 0.000 0.988 179 V HN 0.826 nan 8.190 nan 0.000 0.440 180 L N 4.610 125.858 121.223 0.042 0.000 2.281 180 L HA 0.460 4.693 4.340 -0.179 0.000 0.285 180 L C 0.387 177.185 176.870 -0.120 0.000 1.074 180 L CA 0.626 55.369 54.840 -0.162 0.000 0.817 180 L CB 0.750 42.709 42.059 -0.167 0.000 1.168 180 L HN 0.894 nan 8.230 nan 0.000 0.434 181 Q N 2.397 122.102 119.800 -0.158 0.000 2.256 181 Q HA 0.260 4.493 4.340 -0.179 0.000 0.232 181 Q C 1.202 177.138 176.000 -0.107 0.000 0.965 181 Q CA -0.318 55.426 55.803 -0.098 0.000 0.908 181 Q CB 1.204 29.895 28.738 -0.079 0.000 1.209 181 Q HN 0.766 nan 8.270 nan 0.000 0.489 182 S N 0.465 116.121 115.700 -0.072 0.000 2.387 182 S HA -0.193 4.170 4.470 -0.179 0.000 0.230 182 S C 1.851 176.403 174.600 -0.081 0.000 1.035 182 S CA 1.659 59.820 58.200 -0.066 0.000 1.014 182 S CB -0.270 62.903 63.200 -0.045 0.000 0.836 182 S HN 0.775 nan 8.310 nan 0.000 0.466 183 S N 0.617 116.265 115.700 -0.086 0.000 2.474 183 S HA 0.170 4.532 4.470 -0.179 0.000 0.235 183 S C 1.609 176.122 174.600 -0.144 0.000 0.997 183 S CA 0.914 59.057 58.200 -0.095 0.000 0.949 183 S CB -0.549 62.606 63.200 -0.076 0.000 0.766 183 S HN 0.890 nan 8.310 nan 0.000 0.517 184 G N -0.051 108.640 108.800 -0.182 0.000 2.141 184 G HA2 -0.169 3.684 3.960 -0.179 0.000 0.242 184 G HA3 -0.169 3.684 3.960 -0.179 0.000 0.242 184 G C -0.319 174.380 174.900 -0.335 0.000 0.982 184 G CA 0.158 45.103 45.100 -0.258 0.000 0.662 184 G HN 0.447 nan 8.290 nan 0.000 0.527 185 L N -0.037 121.023 121.223 -0.272 0.000 2.334 185 L HA 0.755 4.988 4.340 -0.179 0.000 0.272 185 L C 0.434 177.094 176.870 -0.351 0.000 1.020 185 L CA -1.779 52.928 54.840 -0.222 0.000 0.812 185 L CB 0.871 42.870 42.059 -0.099 0.000 1.264 185 L HN 0.142 nan 8.230 nan 0.000 0.439 186 Y N 0.085 120.184 120.300 -0.336 0.000 2.316 186 Y HA 0.581 5.026 4.550 -0.175 0.000 0.324 186 Y C 0.651 176.305 175.900 -0.411 0.000 1.267 186 Y CA 0.048 57.854 58.100 -0.489 0.000 1.311 186 Y CB 1.656 39.605 38.460 -0.850 0.000 1.267 186 Y HN 0.532 nan 8.280 nan 0.000 0.516 187 S N 2.506 118.252 115.700 0.077 0.000 2.536 187 S HA 0.758 5.121 4.470 -0.179 0.000 0.271 187 S C -1.802 172.972 174.600 0.290 0.000 1.134 187 S CA -0.684 57.650 58.200 0.222 0.000 0.897 187 S CB 0.875 64.158 63.200 0.139 0.000 1.094 187 S HN 0.692 nan 8.310 nan 0.000 0.473 188 L N 2.432 123.851 121.223 0.328 0.000 2.469 188 L HA 0.832 5.065 4.340 -0.179 0.000 0.256 188 L C -1.264 175.752 176.870 0.244 0.000 1.006 188 L CA -0.263 54.748 54.840 0.285 0.000 0.832 188 L CB 2.061 44.310 42.059 0.317 0.000 1.421 188 L HN 0.659 nan 8.230 nan 0.000 0.410 189 S N 1.084 116.951 115.700 0.277 0.000 2.542 189 S HA 0.699 5.062 4.470 -0.179 0.000 0.293 189 S C -1.241 173.612 174.600 0.422 0.000 1.089 189 S CA -0.505 57.872 58.200 0.295 0.000 0.961 189 S CB 1.883 65.210 63.200 0.211 0.000 1.062 189 S HN 0.624 nan 8.310 nan 0.000 0.483 190 S N 1.823 117.758 115.700 0.391 0.000 2.532 190 S HA 0.783 5.146 4.470 -0.179 0.000 0.299 190 S C -0.772 174.135 174.600 0.510 0.000 1.105 190 S CA -0.578 57.887 58.200 0.442 0.000 1.018 190 S CB 0.563 64.010 63.200 0.413 0.000 1.021 190 S HN 0.772 nan 8.310 nan 0.000 0.483 191 V N 2.110 122.231 119.914 0.345 0.000 3.102 191 V HA 0.991 5.004 4.120 -0.179 0.000 0.312 191 V C -1.173 174.784 176.094 -0.228 0.000 1.135 191 V CA -0.730 61.630 62.300 0.101 0.000 1.022 191 V CB 1.715 33.658 31.823 0.202 0.000 1.056 191 V HN 0.654 nan 8.190 nan 0.000 0.436 192 V N 1.029 120.664 119.914 -0.464 0.000 2.851 192 V HA 0.617 4.630 4.120 -0.179 0.000 0.307 192 V C -0.009 175.862 176.094 -0.373 0.000 1.129 192 V CA 0.054 62.028 62.300 -0.543 0.000 0.932 192 V CB 2.186 33.458 31.823 -0.918 0.000 1.024 192 V HN 1.221 nan 8.190 nan 0.000 0.426 193 T N 1.462 115.868 114.554 -0.247 0.000 2.806 193 T HA 0.799 5.041 4.350 -0.179 0.000 0.290 193 T C -0.362 174.216 174.700 -0.203 0.000 0.966 193 T CA -0.588 61.406 62.100 -0.176 0.000 1.060 193 T CB 1.382 70.199 68.868 -0.085 0.000 0.927 193 T HN 1.183 nan 8.240 nan 0.000 0.485 194 V N -0.481 119.309 119.914 -0.208 0.000 3.078 194 V HA 0.820 4.832 4.120 -0.179 0.000 0.311 194 V C -3.004 173.036 176.094 -0.089 0.000 1.138 194 V CA -3.159 59.037 62.300 -0.174 0.000 1.007 194 V CB 1.960 33.579 31.823 -0.339 0.000 1.045 194 V HN 0.729 nan 8.190 nan 0.000 0.432 195 P HA 0.201 nan 4.420 nan 0.000 0.268 195 P C 0.762 178.065 177.300 0.005 0.000 1.204 195 P CA 0.277 63.374 63.100 -0.005 0.000 0.768 195 P CB 1.364 33.074 31.700 0.017 0.000 0.842 196 S N 2.215 117.915 115.700 -0.001 0.000 2.402 196 S HA -0.169 4.193 4.470 -0.179 0.000 0.233 196 S C 1.941 176.557 174.600 0.026 0.000 1.030 196 S CA 2.074 60.278 58.200 0.007 0.000 1.003 196 S CB -0.742 62.460 63.200 0.002 0.000 0.813 196 S HN 0.747 nan 8.310 nan 0.000 0.477 197 S N 1.730 117.447 115.700 0.028 0.000 2.423 197 S HA -0.076 4.287 4.470 -0.179 0.000 0.231 197 S C 1.800 176.431 174.600 0.051 0.000 1.014 197 S CA 1.131 59.351 58.200 0.033 0.000 0.965 197 S CB -0.531 62.684 63.200 0.025 0.000 0.785 197 S HN 0.607 nan 8.310 nan 0.000 0.495 198 S N 1.406 117.153 115.700 0.077 0.000 2.562 198 S HA 0.243 4.606 4.470 -0.179 0.000 0.221 198 S C 1.637 176.347 174.600 0.184 0.000 0.975 198 S CA -0.015 58.259 58.200 0.123 0.000 0.918 198 S CB -0.771 62.535 63.200 0.177 0.000 0.772 198 S HN 0.517 nan 8.310 nan 0.000 0.531 199 L N 0.917 122.230 121.223 0.150 0.000 2.079 199 L HA 0.015 4.247 4.340 -0.179 0.000 0.210 199 L C 2.738 179.687 176.870 0.132 0.000 1.081 199 L CA 1.438 56.375 54.840 0.162 0.000 0.752 199 L CB -0.805 41.305 42.059 0.085 0.000 0.896 199 L HN 0.577 nan 8.230 nan 0.000 0.433 200 G N -1.495 107.355 108.800 0.082 0.000 2.719 200 G HA2 -0.093 3.759 3.960 -0.179 0.000 0.211 200 G HA3 -0.093 3.759 3.960 -0.179 0.000 0.211 200 G C 1.641 176.561 174.900 0.034 0.000 1.140 200 G CA 0.790 45.922 45.100 0.054 0.000 0.790 200 G HN 0.401 nan 8.290 nan 0.000 0.529 201 T N -2.178 112.394 114.554 0.030 0.000 2.866 201 T HA 0.148 4.391 4.350 -0.179 0.000 0.250 201 T C 1.198 175.871 174.700 -0.045 0.000 1.033 201 T CA 0.293 62.393 62.100 0.000 0.000 1.145 201 T CB -0.018 68.854 68.868 0.007 0.000 0.866 201 T HN 0.037 nan 8.240 nan 0.000 0.434 202 Q N 2.689 122.440 119.800 -0.081 0.000 2.299 202 Q HA 0.337 4.570 4.340 -0.179 0.000 0.246 202 Q C -0.188 175.531 176.000 -0.470 0.000 0.935 202 Q CA 0.046 55.676 55.803 -0.288 0.000 0.887 202 Q CB 1.561 30.071 28.738 -0.380 0.000 1.223 202 Q HN 0.691 nan 8.270 nan 0.000 0.439 203 T N -0.051 114.210 114.554 -0.488 0.000 2.799 203 T HA 0.540 4.782 4.350 -0.179 0.000 0.286 203 T C -0.746 173.647 174.700 -0.512 0.000 0.973 203 T CA -0.432 61.464 62.100 -0.340 0.000 1.035 203 T CB 0.296 69.077 68.868 -0.144 0.000 0.932 203 T HN 0.300 nan 8.240 nan 0.000 0.469 204 Y N 2.478 122.850 120.300 0.120 0.000 2.326 204 Y HA 0.590 5.029 4.550 -0.185 0.000 0.329 204 Y C -0.134 175.924 175.900 0.265 0.000 0.973 204 Y CA -1.461 56.767 58.100 0.213 0.000 1.162 204 Y CB 1.316 39.889 38.460 0.188 0.000 1.147 204 Y HN 0.631 nan 8.280 nan 0.000 0.456 205 I N 3.968 124.761 120.570 0.372 0.000 2.418 205 I HA 0.394 4.456 4.170 -0.179 0.000 0.287 205 I C -0.418 175.653 176.117 -0.077 0.000 1.008 205 I CA -0.903 60.483 61.300 0.144 0.000 1.104 205 I CB 1.234 39.264 38.000 0.050 0.000 1.264 205 I HN 0.677 nan 8.210 nan 0.000 0.438 206 c N 3.598 121.927 118.600 -0.450 0.000 2.350 206 c HA 0.602 5.065 4.570 -0.179 0.000 0.348 206 c C -0.244 173.533 174.090 -0.521 0.000 1.260 206 c CA -0.684 55.025 56.329 -1.033 0.000 1.966 206 c CB -0.360 41.274 42.510 -1.460 0.000 2.380 206 c HN 0.832 nan 8.230 nan 0.000 0.535 207 N N 2.549 120.963 118.700 -0.477 0.000 2.476 207 N HA 0.577 5.210 4.740 -0.179 0.000 0.257 207 N C -0.996 174.362 175.510 -0.254 0.000 0.970 207 N CA -0.507 52.380 53.050 -0.272 0.000 0.938 207 N CB 1.826 40.203 38.487 -0.184 0.000 1.144 207 N HN 0.642 nan 8.380 nan 0.000 0.500 208 V N 1.853 121.644 119.914 -0.204 0.000 2.483 208 V HA 0.487 4.500 4.120 -0.179 0.000 0.295 208 V C -0.282 175.736 176.094 -0.128 0.000 1.035 208 V CA -0.720 61.474 62.300 -0.177 0.000 0.896 208 V CB 1.534 33.245 31.823 -0.186 0.000 0.986 208 V HN 0.686 nan 8.190 nan 0.000 0.447 209 N N 1.706 120.340 118.700 -0.110 0.000 2.352 209 N HA 0.321 4.953 4.740 -0.179 0.000 0.291 209 N C -1.119 174.372 175.510 -0.032 0.000 1.040 209 N CA -0.512 52.496 53.050 -0.069 0.000 0.864 209 N CB 1.353 39.799 38.487 -0.067 0.000 1.440 209 N HN 0.844 nan 8.380 nan 0.000 0.483 210 H N 3.649 122.640 119.070 -0.132 0.000 2.791 210 H HA 0.243 4.681 4.556 -0.197 0.000 0.272 210 H C 0.225 175.507 175.328 -0.077 0.000 1.188 210 H CA -0.305 55.666 56.048 -0.129 0.000 1.436 210 H CB 0.812 30.491 29.762 -0.139 0.000 1.467 210 H HN 0.574 nan 8.280 nan 0.000 0.500 211 K N 2.678 122.953 120.400 -0.208 0.000 2.074 211 K HA -0.113 4.100 4.320 -0.179 0.000 0.209 211 K C -0.961 175.469 176.600 -0.283 0.000 1.048 211 K CA 1.577 57.744 56.287 -0.200 0.000 0.926 211 K CB -0.518 31.899 32.500 -0.138 0.000 0.713 211 K HN 0.466 nan 8.250 nan 0.000 0.444 212 P HA -0.130 nan 4.420 nan 0.000 0.220 212 P C 0.958 178.116 177.300 -0.236 0.000 1.148 212 P CA 1.391 64.277 63.100 -0.356 0.000 0.803 212 P CB 0.126 31.585 31.700 -0.402 0.000 0.782 213 S N -2.670 112.874 115.700 -0.259 0.000 2.539 213 S HA 0.155 4.517 4.470 -0.179 0.000 0.221 213 S C 0.750 175.341 174.600 -0.016 0.000 0.987 213 S CA -0.032 58.156 58.200 -0.019 0.000 0.929 213 S CB -1.099 62.207 63.200 0.177 0.000 0.832 213 S HN 0.021 nan 8.310 nan 0.000 0.492 214 N N 1.330 119.989 118.700 -0.067 0.000 2.725 214 N HA -0.151 4.482 4.740 -0.179 0.000 0.251 214 N C -1.181 174.320 175.510 -0.015 0.000 1.031 214 N CA 1.153 54.176 53.050 -0.044 0.000 0.720 214 N CB -1.755 36.711 38.487 -0.034 0.000 0.930 214 N HN 0.541 nan 8.380 nan 0.000 0.543 215 T N 1.152 115.709 114.554 0.006 0.000 2.771 215 T HA 0.521 4.763 4.350 -0.179 0.000 0.281 215 T C -0.003 174.691 174.700 -0.009 0.000 0.982 215 T CA -0.547 61.563 62.100 0.017 0.000 0.978 215 T CB 1.480 70.385 68.868 0.061 0.000 0.930 215 T HN 0.150 nan 8.240 nan 0.000 0.447 216 K N 2.092 122.474 120.400 -0.029 0.000 2.463 216 K HA 0.686 4.899 4.320 -0.179 0.000 0.255 216 K C -1.256 175.308 176.600 -0.060 0.000 0.942 216 K CA -0.578 55.679 56.287 -0.049 0.000 0.814 216 K CB 2.096 34.568 32.500 -0.046 0.000 1.122 216 K HN 0.332 nan 8.250 nan 0.000 0.425 217 V N 2.495 122.358 119.914 -0.084 0.000 2.656 217 V HA 0.385 4.398 4.120 -0.179 0.000 0.307 217 V C -1.028 175.000 176.094 -0.110 0.000 1.051 217 V CA -0.920 61.324 62.300 -0.094 0.000 0.893 217 V CB 2.077 33.833 31.823 -0.112 0.000 0.999 217 V HN 0.705 nan 8.190 nan 0.000 0.426 218 D N 3.471 123.816 120.400 -0.091 0.000 2.408 218 D HA 0.488 5.021 4.640 -0.179 0.000 0.243 218 D C -0.549 175.703 176.300 -0.080 0.000 1.075 218 D CA -0.508 53.436 54.000 -0.095 0.000 0.832 218 D CB 2.354 43.115 40.800 -0.066 0.000 1.162 218 D HN 0.395 nan 8.370 nan 0.000 0.515 219 K N 1.879 122.220 120.400 -0.098 0.000 2.463 219 K HA 0.262 4.475 4.320 -0.179 0.000 0.255 219 K C -0.692 175.905 176.600 -0.005 0.000 0.942 219 K CA -0.610 55.645 56.287 -0.052 0.000 0.814 219 K CB 1.075 33.537 32.500 -0.063 0.000 1.122 219 K HN 0.011 nan 8.250 nan 0.000 0.425 220 K N 2.717 123.140 120.400 0.037 0.000 2.339 220 K HA 0.257 4.470 4.320 -0.179 0.000 0.286 220 K C -0.756 175.923 176.600 0.132 0.000 1.050 220 K CA -0.586 55.754 56.287 0.087 0.000 0.956 220 K CB 1.131 33.670 32.500 0.065 0.000 0.990 220 K HN 0.290 nan 8.250 nan 0.000 0.475 221 V N 3.986 124.028 119.914 0.214 0.000 2.357 221 V HA 0.250 4.263 4.120 -0.179 0.000 0.284 221 V C -0.356 175.866 176.094 0.213 0.000 1.018 221 V CA -0.649 61.789 62.300 0.230 0.000 0.841 221 V CB 1.133 33.153 31.823 0.327 0.000 0.991 221 V HN 0.769 nan 8.190 nan 0.000 0.437 222 E N 4.958 125.249 120.200 0.152 0.000 2.369 222 E HA 0.584 4.827 4.350 -0.179 0.000 0.270 222 E C -2.789 173.869 176.600 0.098 0.000 0.909 222 E CA -2.010 54.468 56.400 0.129 0.000 0.775 222 E CB 2.078 31.838 29.700 0.101 0.000 1.270 222 E HN 0.449 nan 8.360 nan 0.000 0.445 223 P HA 0.086 nan 4.420 nan 0.000 0.271 223 P C -0.794 176.537 177.300 0.052 0.000 1.216 223 P CA -0.181 62.955 63.100 0.060 0.000 0.776 223 P CB 0.662 32.393 31.700 0.051 0.000 0.881 224 K N 0.000 120.427 120.400 0.044 0.000 2.780 224 K HA 0.000 4.213 4.320 -0.179 0.000 0.191 224 K CA 0.000 56.310 56.287 0.038 0.000 0.838 224 K CB 0.000 32.522 32.500 0.037 0.000 1.064 224 K HN 0.000 nan 8.250 nan 0.000 0.543