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 2fgw_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGG LVQPGGSLRL ScATSGYTFT EYTMHWMRQA PGKGLEWVAG DATA SEQUENCE INPKNGGTSH NQRFMDRFTI SVDKSTSTAY MQMNSLRAED TAVYYcARWR DATA SEQUENCE XXXXXXXXRY FDVWGQGTLV TVSSASTKGP SVFPLAPSSK STSGGTAALG DATA SEQUENCE cLVKDYFPEP VTVSWNSGAL TSGVHTFPAV LQSSGLYSLS SVVTVPSSSL DATA SEQUENCE GTQTYIcNVN HKPSNTKVDK KVEPKSCD 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 0.000 176.636 176.600 0.060 0.000 1.382 1 E CA 0.000 56.426 56.400 0.043 0.000 0.976 1 E CB 0.000 29.718 29.700 0.030 0.000 0.812 2 V N 3.345 123.301 119.914 0.069 0.000 2.583 2 V HA 0.238 4.358 4.120 -0.000 0.000 0.287 2 V C 0.010 176.153 176.094 0.081 0.000 1.051 2 V CA -0.033 62.337 62.300 0.116 0.000 1.010 2 V CB 1.376 33.240 31.823 0.068 0.000 0.988 2 V HN 0.632 nan 8.190 nan 0.000 0.478 3 Q N 3.769 123.615 119.800 0.078 0.000 2.325 3 Q HA 0.575 4.915 4.340 -0.000 0.000 0.270 3 Q C -1.309 174.717 176.000 0.044 0.000 1.020 3 Q CA -0.204 55.624 55.803 0.042 0.000 0.785 3 Q CB 1.743 30.487 28.738 0.009 0.000 1.259 3 Q HN 0.632 nan 8.270 nan 0.000 0.452 4 L N 3.881 125.129 121.223 0.042 0.000 2.294 4 L HA 0.591 4.931 4.340 -0.000 0.000 0.283 4 L C -0.880 175.987 176.870 -0.004 0.000 1.015 4 L CA -0.937 53.912 54.840 0.014 0.000 0.831 4 L CB 1.237 43.302 42.059 0.010 0.000 1.217 4 L HN 0.350 nan 8.230 nan 0.000 0.420 5 V N 3.583 123.479 119.914 -0.030 0.000 2.384 5 V HA 0.351 4.470 4.120 -0.000 0.000 0.287 5 V C 0.122 176.192 176.094 -0.040 0.000 1.020 5 V CA -0.719 61.565 62.300 -0.026 0.000 0.850 5 V CB 1.870 33.675 31.823 -0.030 0.000 0.987 5 V HN 0.720 nan 8.190 nan 0.000 0.436 6 E N 3.900 124.089 120.200 -0.019 0.000 2.222 6 E HA 0.831 5.180 4.350 -0.000 0.000 0.267 6 E C -0.423 176.188 176.600 0.020 0.000 0.963 6 E CA -0.599 55.813 56.400 0.020 0.000 0.837 6 E CB 2.379 32.133 29.700 0.091 0.000 1.183 6 E HN 0.645 nan 8.360 nan 0.000 0.403 7 S N -1.408 114.306 115.700 0.022 0.000 2.800 7 S HA 0.687 5.157 4.470 -0.000 0.000 0.293 7 S C 0.753 175.327 174.600 -0.043 0.000 1.209 7 S CA -0.108 58.080 58.200 -0.020 0.000 0.884 7 S CB 0.996 64.173 63.200 -0.037 0.000 1.244 7 S HN 1.202 nan 8.310 nan 0.000 0.540 8 G N -0.175 108.589 108.800 -0.061 0.000 2.284 8 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.230 8 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.230 8 G C 0.827 175.663 174.900 -0.106 0.000 1.021 8 G CA 0.314 45.363 45.100 -0.085 0.000 0.619 8 G HN 1.731 nan 8.290 nan 0.000 0.510 9 G N 0.155 108.894 108.800 -0.102 0.000 2.614 9 G HA2 0.651 4.611 3.960 -0.000 0.000 0.239 9 G HA3 0.651 4.611 3.960 -0.000 0.000 0.239 9 G C 0.689 175.542 174.900 -0.079 0.000 1.240 9 G CA 1.349 46.388 45.100 -0.102 0.000 0.842 9 G HN 1.802 nan 8.290 nan 0.000 0.584 10 G N -0.507 108.251 108.800 -0.069 0.000 2.452 10 G HA2 0.320 4.280 3.960 -0.000 0.000 0.224 10 G HA3 0.320 4.280 3.960 -0.000 0.000 0.224 10 G C -1.168 173.713 174.900 -0.033 0.000 1.208 10 G CA -0.791 44.274 45.100 -0.058 0.000 0.946 10 G HN 0.778 nan 8.290 nan 0.000 0.481 11 L N 0.660 121.880 121.223 -0.005 0.000 2.375 11 L HA 0.727 5.067 4.340 -0.000 0.000 0.271 11 L C -0.474 176.420 176.870 0.040 0.000 1.107 11 L CA -0.741 54.130 54.840 0.051 0.000 0.806 11 L CB 1.445 43.578 42.059 0.123 0.000 1.146 11 L HN 0.426 nan 8.230 nan 0.000 0.447 12 V N 2.339 122.288 119.914 0.058 0.000 2.733 12 V HA 0.308 4.428 4.120 -0.000 0.000 0.306 12 V C -0.564 175.566 176.094 0.059 0.000 1.084 12 V CA -1.010 61.311 62.300 0.036 0.000 0.905 12 V CB 1.672 33.502 31.823 0.011 0.000 1.010 12 V HN 0.678 nan 8.190 nan 0.000 0.424 13 Q N 3.864 123.694 119.800 0.049 0.000 2.417 13 Q HA 0.401 4.741 4.340 -0.000 0.000 0.241 13 Q C -2.493 173.536 176.000 0.048 0.000 1.008 13 Q CA -1.239 54.594 55.803 0.051 0.000 0.901 13 Q CB 0.423 29.183 28.738 0.036 0.000 1.259 13 Q HN 0.486 nan 8.270 nan 0.000 0.489 14 P HA 0.107 nan 4.420 nan 0.000 0.268 14 P C 0.247 177.572 177.300 0.042 0.000 1.205 14 P CA 0.976 64.108 63.100 0.053 0.000 0.771 14 P CB 0.707 32.438 31.700 0.052 0.000 0.858 15 G N 1.250 110.077 108.800 0.045 0.000 2.258 15 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.233 15 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.233 15 G C 0.619 175.535 174.900 0.027 0.000 1.006 15 G CA -0.133 44.989 45.100 0.035 0.000 0.620 15 G HN 0.889 nan 8.290 nan 0.000 0.511 16 G N -0.144 108.669 108.800 0.022 0.000 2.547 16 G HA2 0.611 4.571 3.960 -0.000 0.000 0.291 16 G HA3 0.611 4.571 3.960 -0.000 0.000 0.291 16 G C 0.030 174.927 174.900 -0.006 0.000 1.211 16 G CA 0.777 45.881 45.100 0.006 0.000 0.950 16 G HN 0.854 nan 8.290 nan 0.000 0.504 17 S N -1.243 114.440 115.700 -0.028 0.000 2.664 17 S HA 0.739 5.209 4.470 -0.000 0.000 0.304 17 S C -0.647 173.898 174.600 -0.092 0.000 1.099 17 S CA -0.564 57.601 58.200 -0.058 0.000 1.003 17 S CB 1.535 64.704 63.200 -0.053 0.000 1.092 17 S HN 0.438 nan 8.310 nan 0.000 0.525 18 L N 1.093 122.223 121.223 -0.154 0.000 2.409 18 L HA 0.639 4.979 4.340 -0.000 0.000 0.255 18 L C -1.094 175.641 176.870 -0.225 0.000 1.027 18 L CA -0.628 54.098 54.840 -0.190 0.000 0.834 18 L CB 2.369 44.278 42.059 -0.249 0.000 1.426 18 L HN 0.630 nan 8.230 nan 0.000 0.411 19 R N 2.874 123.258 120.500 -0.194 0.000 2.518 19 R HA 0.559 4.899 4.340 -0.000 0.000 0.296 19 R C -1.942 174.257 176.300 -0.170 0.000 1.080 19 R CA -0.541 55.456 56.100 -0.172 0.000 0.922 19 R CB 1.335 31.601 30.300 -0.058 0.000 1.184 19 R HN 0.555 nan 8.270 nan 0.000 0.445 20 L N 3.146 124.183 121.223 -0.310 0.000 2.343 20 L HA 0.520 4.860 4.340 -0.000 0.000 0.275 20 L C 0.279 177.057 176.870 -0.154 0.000 1.056 20 L CA -0.730 53.936 54.840 -0.290 0.000 0.804 20 L CB 1.885 43.597 42.059 -0.578 0.000 1.203 20 L HN 0.720 nan 8.230 nan 0.000 0.440 21 S N 0.421 116.083 115.700 -0.063 0.000 2.648 21 S HA 0.652 5.122 4.470 -0.000 0.000 0.305 21 S C -0.749 173.901 174.600 0.082 0.000 1.094 21 S CA -0.841 57.232 58.200 -0.212 0.000 0.983 21 S CB 2.075 65.001 63.200 -0.457 0.000 1.101 21 S HN 0.738 nan 8.310 nan 0.000 0.514 22 c N 1.690 120.260 118.600 -0.050 0.000 2.522 22 c HA 0.798 5.368 4.570 -0.000 0.000 0.344 22 c C -0.078 173.923 174.090 -0.148 0.000 1.104 22 c CA -0.112 56.153 56.329 -0.106 0.000 1.317 22 c CB -0.392 41.906 42.510 -0.354 0.000 1.896 22 c HN 1.208 nan 8.230 nan 0.000 0.443 23 A N 4.937 127.677 122.820 -0.134 0.000 2.301 23 A HA 0.800 5.120 4.320 -0.000 0.000 0.312 23 A C 0.210 177.723 177.584 -0.118 0.000 1.182 23 A CA -0.091 51.857 52.037 -0.149 0.000 0.826 23 A CB 0.786 19.706 19.000 -0.133 0.000 1.134 23 A HN 0.887 nan 8.150 nan 0.000 0.501 24 T N 1.932 116.386 114.554 -0.167 0.000 2.859 24 T HA 0.674 5.024 4.350 -0.000 0.000 0.281 24 T C -0.148 174.437 174.700 -0.191 0.000 1.005 24 T CA -0.251 61.755 62.100 -0.156 0.000 1.025 24 T CB 1.181 69.924 68.868 -0.209 0.000 0.977 24 T HN 0.670 nan 8.240 nan 0.000 0.458 25 S N 0.366 115.993 115.700 -0.122 0.000 2.564 25 S HA 0.707 5.177 4.470 -0.000 0.000 0.274 25 S C 0.884 175.468 174.600 -0.027 0.000 1.124 25 S CA -0.252 57.890 58.200 -0.096 0.000 0.869 25 S CB 1.768 64.941 63.200 -0.046 0.000 1.105 25 S HN 1.240 nan 8.310 nan 0.000 0.472 26 G N 0.449 109.240 108.800 -0.016 0.000 2.143 26 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.249 26 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.249 26 G C -0.345 174.657 174.900 0.170 0.000 0.981 26 G CA 1.047 46.187 45.100 0.067 0.000 0.665 26 G HN 1.577 nan 8.290 nan 0.000 0.528 27 Y N -2.329 117.994 120.300 0.040 0.000 2.656 27 Y HA 0.707 5.257 4.550 -0.000 0.000 0.334 27 Y C -0.274 175.717 175.900 0.152 0.000 1.179 27 Y CA -0.960 57.192 58.100 0.086 0.000 1.050 27 Y CB 0.409 38.878 38.460 0.015 0.000 1.308 27 Y HN 0.161 nan 8.280 nan 0.000 0.456 28 T N 4.155 118.942 114.554 0.389 0.000 2.729 28 T HA 0.122 4.471 4.350 -0.000 0.000 0.296 28 T C 0.548 175.485 174.700 0.395 0.000 0.928 28 T CA -0.178 62.075 62.100 0.255 0.000 1.045 28 T CB 0.098 69.090 68.868 0.206 0.000 0.902 28 T HN 0.635 nan 8.240 nan 0.000 0.500 29 F N 3.972 123.912 119.950 -0.017 0.000 2.063 29 F HA -0.204 4.323 4.527 -0.000 0.000 0.298 29 F C 2.537 178.462 175.800 0.208 0.000 1.109 29 F CA 1.858 59.853 58.000 -0.008 0.000 1.212 29 F CB -0.933 38.014 39.000 -0.088 0.000 0.973 29 F HN 0.517 nan 8.300 nan 0.000 0.480 30 T N -0.009 114.635 114.554 0.150 0.000 2.918 30 T HA -0.204 4.146 4.350 -0.000 0.000 0.271 30 T C 1.658 176.349 174.700 -0.014 0.000 1.104 30 T CA 1.674 63.779 62.100 0.009 0.000 1.114 30 T CB -0.336 68.581 68.868 0.081 0.000 0.855 30 T HN 0.456 nan 8.240 nan 0.000 0.518 31 E N -1.109 119.126 120.200 0.059 0.000 2.318 31 E HA 0.059 4.409 4.350 -0.000 0.000 0.193 31 E C -0.411 175.982 176.600 -0.345 0.000 0.998 31 E CA 0.468 56.780 56.400 -0.146 0.000 0.859 31 E CB 0.311 29.904 29.700 -0.178 0.000 0.812 31 E HN 0.513 nan 8.360 nan 0.000 0.492 32 Y N -0.172 120.128 120.300 -0.001 0.000 2.570 32 Y HA 0.277 4.827 4.550 -0.000 0.000 0.345 32 Y C 0.221 176.057 175.900 -0.107 0.000 1.014 32 Y CA -1.244 56.818 58.100 -0.063 0.000 1.063 32 Y CB 1.498 39.876 38.460 -0.137 0.000 1.272 32 Y HN -0.295 nan 8.280 nan 0.000 0.477 33 T N 2.654 117.258 114.554 0.084 0.000 2.909 33 T HA 0.524 4.874 4.350 -0.000 0.000 0.286 33 T C -0.254 174.379 174.700 -0.111 0.000 1.002 33 T CA -0.764 61.313 62.100 -0.039 0.000 1.074 33 T CB 0.564 69.470 68.868 0.063 0.000 0.984 33 T HN 0.303 nan 8.240 nan 0.000 0.495 34 M N 2.674 122.074 119.600 -0.333 0.000 2.456 34 M HA 0.410 4.890 4.480 -0.000 0.000 0.324 34 M C -0.565 175.338 176.300 -0.661 0.000 1.124 34 M CA -0.532 54.576 55.300 -0.321 0.000 0.959 34 M CB 1.842 34.340 32.600 -0.170 0.000 1.692 34 M HN 0.709 nan 8.290 nan 0.000 0.444 35 H N 0.541 119.540 119.070 -0.119 0.000 2.865 35 H HA 0.288 4.844 4.556 -0.000 0.000 0.362 35 H C -1.714 173.409 175.328 -0.342 0.000 1.114 35 H CA -0.463 55.528 56.048 -0.095 0.000 1.208 35 H CB 1.545 31.387 29.762 0.134 0.000 1.727 35 H HN 0.682 nan 8.280 nan 0.000 0.534 36 W N 2.598 123.783 121.300 -0.192 0.000 2.349 36 W HA 0.387 5.046 4.660 -0.000 0.000 0.309 36 W C 0.068 176.464 176.519 -0.204 0.000 1.083 36 W CA -0.481 56.764 57.345 -0.168 0.000 1.224 36 W CB 0.972 30.346 29.460 -0.145 0.000 1.256 36 W HN 0.338 nan 8.180 nan 0.000 0.461 37 M N 3.186 122.837 119.600 0.086 0.000 2.471 37 M HA 0.491 4.971 4.480 -0.000 0.000 0.309 37 M C -0.099 176.325 176.300 0.207 0.000 1.186 37 M CA -0.850 54.532 55.300 0.136 0.000 1.008 37 M CB 1.461 34.163 32.600 0.169 0.000 1.551 37 M HN 0.343 nan 8.290 nan 0.000 0.477 38 R N 1.343 121.894 120.500 0.085 0.000 2.673 38 R HA 0.524 4.864 4.340 -0.000 0.000 0.281 38 R C -1.860 174.444 176.300 0.007 0.000 0.991 38 R CA -0.514 55.461 56.100 -0.208 0.000 0.896 38 R CB 1.675 31.707 30.300 -0.446 0.000 1.201 38 R HN 0.793 nan 8.270 nan 0.000 0.457 39 Q N 3.300 123.092 119.800 -0.014 0.000 2.337 39 Q HA 0.497 4.837 4.340 -0.000 0.000 0.264 39 Q C -1.536 174.476 176.000 0.020 0.000 1.007 39 Q CA -0.502 55.351 55.803 0.082 0.000 0.727 39 Q CB 1.989 30.857 28.738 0.216 0.000 1.256 39 Q HN 0.773 nan 8.270 nan 0.000 0.467 40 A N 5.163 128.004 122.820 0.036 0.000 2.388 40 A HA 0.504 4.824 4.320 -0.000 0.000 0.257 40 A C -2.255 175.362 177.584 0.056 0.000 1.095 40 A CA -1.256 50.807 52.037 0.042 0.000 0.791 40 A CB -0.033 19.008 19.000 0.069 0.000 1.029 40 A HN 0.652 nan 8.150 nan 0.000 0.489 41 P HA 0.221 nan 4.420 nan 0.000 0.270 41 P C 0.481 177.817 177.300 0.060 0.000 1.242 41 P CA 1.402 64.537 63.100 0.058 0.000 0.768 41 P CB 0.342 32.079 31.700 0.061 0.000 0.820 42 G N 2.247 111.080 108.800 0.056 0.000 2.470 42 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.286 42 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.286 42 G C -0.305 174.626 174.900 0.051 0.000 1.115 42 G CA 0.053 45.184 45.100 0.051 0.000 1.122 42 G HN 0.673 nan 8.290 nan 0.000 0.522 43 K N -1.412 119.020 120.400 0.053 0.000 2.597 43 K HA 0.661 4.981 4.320 -0.000 0.000 0.278 43 K C 0.753 177.389 176.600 0.060 0.000 0.984 43 K CA -0.365 55.956 56.287 0.056 0.000 0.775 43 K CB 0.236 32.774 32.500 0.064 0.000 1.465 43 K HN 0.766 nan 8.250 nan 0.000 0.351 44 G N 0.638 109.481 108.800 0.071 0.000 2.504 44 G HA2 0.501 4.461 3.960 -0.000 0.000 0.288 44 G HA3 0.501 4.461 3.960 -0.000 0.000 0.288 44 G C -0.837 174.125 174.900 0.104 0.000 1.182 44 G CA -0.626 44.522 45.100 0.079 0.000 0.894 44 G HN 0.321 nan 8.290 nan 0.000 0.521 45 L N 0.725 122.017 121.223 0.115 0.000 2.331 45 L HA 0.306 4.646 4.340 -0.000 0.000 0.278 45 L C 0.518 177.509 176.870 0.202 0.000 1.106 45 L CA -0.016 54.922 54.840 0.163 0.000 0.824 45 L CB 0.899 43.064 42.059 0.176 0.000 1.142 45 L HN 0.489 nan 8.230 nan 0.000 0.443 46 E N 1.627 121.964 120.200 0.230 0.000 2.244 46 E HA 0.209 4.559 4.350 -0.000 0.000 0.266 46 E C -1.472 175.351 176.600 0.372 0.000 0.914 46 E CA -0.757 55.823 56.400 0.300 0.000 0.794 46 E CB 2.489 32.393 29.700 0.340 0.000 1.210 46 E HN 0.427 nan 8.360 nan 0.000 0.414 47 W N 2.165 123.592 121.300 0.211 0.000 2.436 47 W HA 0.337 4.997 4.660 -0.000 0.000 0.347 47 W C -0.128 176.525 176.519 0.224 0.000 1.136 47 W CA -0.221 57.226 57.345 0.171 0.000 1.286 47 W CB 0.926 30.493 29.460 0.179 0.000 1.253 47 W HN 0.270 nan 8.180 nan 0.000 0.617 48 V N 2.134 121.771 119.914 -0.462 0.000 3.159 48 V HA 0.546 4.665 4.120 -0.000 0.000 0.234 48 V C 0.270 175.942 176.094 -0.702 0.000 1.313 48 V CA 0.671 62.720 62.300 -0.420 0.000 1.271 48 V CB 0.159 31.789 31.823 -0.320 0.000 1.053 48 V HN 0.776 nan 8.190 nan 0.000 0.476 49 A N -1.084 121.081 122.820 -1.092 0.000 2.515 49 A HA 0.783 5.103 4.320 -0.000 0.000 0.292 49 A C -0.687 176.548 177.584 -0.582 0.000 1.065 49 A CA 0.135 51.563 52.037 -1.014 0.000 0.641 49 A CB 0.928 19.453 19.000 -0.792 0.000 1.306 49 A HN 0.688 nan 8.150 nan 0.000 0.441 50 G N -0.703 107.962 108.800 -0.224 0.000 2.659 50 G HA2 0.750 4.710 3.960 -0.000 0.000 0.296 50 G HA3 0.750 4.710 3.960 -0.000 0.000 0.296 50 G C -1.549 173.308 174.900 -0.072 0.000 1.369 50 G CA -0.493 44.594 45.100 -0.022 0.000 0.937 50 G HN 1.043 nan 8.290 nan 0.000 0.485 51 I N -0.243 120.243 120.570 -0.139 0.000 2.686 51 I HA 0.397 4.567 4.170 -0.000 0.000 0.295 51 I C -0.421 175.641 176.117 -0.093 0.000 1.114 51 I CA -0.895 60.370 61.300 -0.058 0.000 1.038 51 I CB 2.624 40.612 38.000 -0.020 0.000 1.238 51 I HN 0.522 nan 8.210 nan 0.000 0.420 52 N N 5.335 124.005 118.700 -0.050 0.000 2.457 52 N HA 0.364 5.104 4.740 -0.000 0.000 0.250 52 N C -2.031 173.418 175.510 -0.103 0.000 0.982 52 N CA -1.583 51.419 53.050 -0.079 0.000 0.941 52 N CB 1.575 40.041 38.487 -0.035 0.000 1.120 52 N HN 0.288 nan 8.380 nan 0.000 0.505 53 P HA -0.290 nan 4.420 nan 0.000 0.216 53 P C 0.653 177.909 177.300 -0.073 0.000 1.167 53 P CA 1.877 64.846 63.100 -0.219 0.000 0.933 53 P CB 0.200 31.580 31.700 -0.534 0.000 0.793 54 K N -1.306 119.054 120.400 -0.068 0.000 2.189 54 K HA -0.197 4.123 4.320 -0.000 0.000 0.207 54 K C 1.197 177.791 176.600 -0.010 0.000 1.046 54 K CA 1.738 58.009 56.287 -0.027 0.000 0.928 54 K CB -0.458 32.020 32.500 -0.035 0.000 0.720 54 K HN 0.359 nan 8.250 nan 0.000 0.458 55 N N -2.191 116.505 118.700 -0.007 0.000 2.193 55 N HA 0.006 4.746 4.740 -0.000 0.000 0.236 55 N C 0.370 175.891 175.510 0.018 0.000 1.347 55 N CA 0.601 53.655 53.050 0.008 0.000 0.812 55 N CB 0.772 39.263 38.487 0.007 0.000 1.297 55 N HN 0.126 nan 8.380 nan 0.000 0.499 56 G N 0.523 109.333 108.800 0.017 0.000 2.258 56 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.274 56 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.274 56 G C 0.498 175.424 174.900 0.044 0.000 1.021 56 G CA 0.263 45.382 45.100 0.033 0.000 0.798 56 G HN 0.752 nan 8.290 nan 0.000 0.507 57 G N -0.908 107.913 108.800 0.036 0.000 2.380 57 G HA2 0.518 4.478 3.960 -0.000 0.000 0.242 57 G HA3 0.518 4.478 3.960 -0.000 0.000 0.242 57 G C 0.035 174.982 174.900 0.078 0.000 1.298 57 G CA 0.910 46.043 45.100 0.055 0.000 0.878 57 G HN 0.920 nan 8.290 nan 0.000 0.542 58 T N 0.292 114.919 114.554 0.120 0.000 2.937 58 T HA 0.554 4.904 4.350 -0.000 0.000 0.297 58 T C 0.050 174.896 174.700 0.242 0.000 0.991 58 T CA -0.562 61.635 62.100 0.163 0.000 0.990 58 T CB 0.595 69.592 68.868 0.215 0.000 0.991 58 T HN 0.773 nan 8.240 nan 0.000 0.440 59 S N 4.489 120.326 115.700 0.229 0.000 2.565 59 S HA 0.634 5.104 4.470 -0.000 0.000 0.290 59 S C -0.802 173.941 174.600 0.237 0.000 1.150 59 S CA -0.861 57.545 58.200 0.344 0.000 1.058 59 S CB 1.038 64.517 63.200 0.465 0.000 1.032 59 S HN 0.771 nan 8.310 nan 0.000 0.510 60 H N 1.725 120.958 119.070 0.272 0.000 2.924 60 H HA 0.287 4.843 4.556 -0.000 0.000 0.333 60 H C -0.691 174.807 175.328 0.283 0.000 0.979 60 H CA -0.664 55.483 56.048 0.165 0.000 1.326 60 H CB 1.483 31.321 29.762 0.127 0.000 1.600 60 H HN 0.680 nan 8.280 nan 0.000 0.520 61 N N 4.223 123.165 118.700 0.402 0.000 2.418 61 N HA -0.105 4.635 4.740 -0.000 0.000 0.277 61 N C 1.450 177.161 175.510 0.335 0.000 1.317 61 N CA 0.321 53.695 53.050 0.540 0.000 0.922 61 N CB 0.760 39.675 38.487 0.714 0.000 1.194 61 N HN 0.606 nan 8.380 nan 0.000 0.485 62 Q N 4.528 124.464 119.800 0.226 0.000 2.340 62 Q HA -0.272 4.068 4.340 -0.000 0.000 0.215 62 Q C 0.659 176.642 176.000 -0.028 0.000 0.998 62 Q CA 1.676 57.537 55.803 0.097 0.000 0.921 62 Q CB -0.546 28.235 28.738 0.072 0.000 0.926 62 Q HN 0.678 nan 8.270 nan 0.000 0.426 63 R N -0.877 119.511 120.500 -0.186 0.000 2.193 63 R HA 0.074 4.414 4.340 -0.000 0.000 0.213 63 R C 1.586 177.606 176.300 -0.467 0.000 1.055 63 R CA 1.034 56.889 56.100 -0.409 0.000 0.995 63 R CB -0.086 29.787 30.300 -0.712 0.000 0.893 63 R HN 0.290 nan 8.270 nan 0.000 0.459 64 F N -0.054 119.814 119.950 -0.135 0.000 2.678 64 F HA 0.171 4.698 4.527 -0.000 0.000 0.291 64 F C 2.197 177.906 175.800 -0.152 0.000 1.123 64 F CA -0.107 57.697 58.000 -0.328 0.000 1.395 64 F CB -0.350 38.464 39.000 -0.309 0.000 1.121 64 F HN -0.149 nan 8.300 nan 0.000 0.592 65 M N 1.504 121.195 119.600 0.151 0.000 2.435 65 M HA -0.157 4.323 4.480 -0.000 0.000 0.262 65 M C 1.282 177.601 176.300 0.031 0.000 1.065 65 M CA 1.663 57.039 55.300 0.128 0.000 1.076 65 M CB -0.715 31.969 32.600 0.141 0.000 1.403 65 M HN 0.255 nan 8.290 nan 0.000 0.454 66 D N -0.052 120.355 120.400 0.011 0.000 2.091 66 D HA -0.184 4.455 4.640 -0.000 0.000 0.199 66 D C 1.781 178.099 176.300 0.029 0.000 0.980 66 D CA 1.353 55.353 54.000 0.001 0.000 0.831 66 D CB -0.671 40.120 40.800 -0.015 0.000 0.987 66 D HN 0.434 nan 8.370 nan 0.000 0.460 67 R N -1.236 119.289 120.500 0.042 0.000 2.206 67 R HA 0.185 4.525 4.340 -0.000 0.000 0.198 67 R C 0.025 176.558 176.300 0.389 0.000 0.986 67 R CA -0.005 56.184 56.100 0.148 0.000 1.029 67 R CB 0.329 30.703 30.300 0.124 0.000 0.966 67 R HN 0.101 nan 8.270 nan 0.000 0.487 68 F N 0.688 120.678 119.950 0.066 0.000 2.443 68 F HA 0.409 4.936 4.527 -0.000 0.000 0.335 68 F C 0.329 176.163 175.800 0.057 0.000 1.104 68 F CA -1.088 56.921 58.000 0.014 0.000 1.013 68 F CB 1.874 40.868 39.000 -0.010 0.000 1.136 68 F HN -0.277 nan 8.300 nan 0.000 0.470 69 T N 4.100 118.759 114.554 0.174 0.000 2.900 69 T HA 0.602 4.952 4.350 -0.000 0.000 0.295 69 T C -0.864 173.929 174.700 0.155 0.000 1.044 69 T CA -0.537 61.689 62.100 0.211 0.000 0.995 69 T CB 2.473 71.383 68.868 0.071 0.000 1.072 69 T HN 0.479 nan 8.240 nan 0.000 0.473 70 I N 1.676 122.397 120.570 0.251 0.000 2.562 70 I HA 0.690 4.860 4.170 -0.000 0.000 0.301 70 I C -0.729 175.467 176.117 0.131 0.000 1.003 70 I CA -0.236 61.130 61.300 0.110 0.000 1.127 70 I CB 1.466 39.484 38.000 0.029 0.000 1.304 70 I HN 0.708 nan 8.210 nan 0.000 0.446 71 S N 4.813 120.610 115.700 0.160 0.000 2.579 71 S HA 0.676 5.145 4.470 -0.000 0.000 0.272 71 S C -1.189 173.577 174.600 0.278 0.000 1.141 71 S CA -0.654 57.631 58.200 0.141 0.000 0.843 71 S CB 2.180 65.388 63.200 0.013 0.000 1.122 71 S HN 0.381 nan 8.310 nan 0.000 0.468 72 V N 1.245 121.310 119.914 0.252 0.000 2.914 72 V HA 0.610 4.730 4.120 -0.000 0.000 0.314 72 V C -1.392 174.890 176.094 0.312 0.000 1.084 72 V CA -0.606 61.918 62.300 0.372 0.000 0.963 72 V CB 2.162 34.164 31.823 0.297 0.000 1.025 72 V HN 0.982 nan 8.190 nan 0.000 0.432 73 D N 2.928 123.539 120.400 0.351 0.000 2.420 73 D HA 0.305 4.945 4.640 -0.000 0.000 0.255 73 D C 0.791 177.187 176.300 0.160 0.000 1.185 73 D CA -0.427 53.695 54.000 0.203 0.000 0.904 73 D CB 1.313 42.248 40.800 0.225 0.000 1.102 73 D HN 0.395 nan 8.370 nan 0.000 0.534 74 K N 0.990 121.513 120.400 0.206 0.000 2.113 74 K HA -0.137 4.183 4.320 -0.000 0.000 0.208 74 K C 1.797 178.440 176.600 0.072 0.000 1.047 74 K CA 1.408 57.848 56.287 0.255 0.000 0.928 74 K CB 0.038 32.660 32.500 0.204 0.000 0.716 74 K HN 0.469 nan 8.250 nan 0.000 0.446 75 S N -0.071 115.643 115.700 0.023 0.000 2.357 75 S HA -0.101 4.369 4.470 -0.000 0.000 0.221 75 S C 2.091 176.631 174.600 -0.099 0.000 1.031 75 S CA 1.547 59.733 58.200 -0.024 0.000 0.982 75 S CB -0.523 62.671 63.200 -0.009 0.000 0.853 75 S HN 0.142 nan 8.310 nan 0.000 0.458 76 T N 1.327 115.820 114.554 -0.101 0.000 3.148 76 T HA 0.220 4.570 4.350 -0.000 0.000 0.253 76 T C 0.126 174.641 174.700 -0.308 0.000 1.134 76 T CA 0.655 62.668 62.100 -0.144 0.000 1.051 76 T CB -0.942 67.897 68.868 -0.047 0.000 0.959 76 T HN 0.506 nan 8.240 nan 0.000 0.525 77 S N 1.557 116.902 115.700 -0.591 0.000 3.697 77 S HA -0.122 4.348 4.470 -0.000 0.000 0.388 77 S C 0.007 174.089 174.600 -0.863 0.000 0.941 77 S CA 0.488 57.896 58.200 -1.319 0.000 1.247 77 S CB -1.596 61.045 63.200 -0.932 0.000 0.904 77 S HN 0.603 nan 8.310 nan 0.000 0.518 78 T N 1.237 115.509 114.554 -0.470 0.000 2.881 78 T HA 0.719 5.069 4.350 -0.000 0.000 0.290 78 T C 0.071 174.821 174.700 0.084 0.000 1.000 78 T CA 0.016 61.988 62.100 -0.213 0.000 0.978 78 T CB 1.921 70.651 68.868 -0.231 0.000 0.997 78 T HN 0.610 nan 8.240 nan 0.000 0.443 79 A N 2.667 125.549 122.820 0.103 0.000 2.295 79 A HA 0.866 5.186 4.320 -0.000 0.000 0.318 79 A C -1.448 176.280 177.584 0.240 0.000 1.134 79 A CA -0.478 51.746 52.037 0.311 0.000 0.827 79 A CB 0.502 19.647 19.000 0.241 0.000 1.136 79 A HN 0.788 nan 8.150 nan 0.000 0.493 80 Y N -0.598 119.914 120.300 0.353 0.000 2.553 80 Y HA 0.667 5.217 4.550 -0.000 0.000 0.347 80 Y C -0.144 175.685 175.900 -0.120 0.000 1.019 80 Y CA -0.621 57.569 58.100 0.150 0.000 1.032 80 Y CB 2.457 40.932 38.460 0.025 0.000 1.284 80 Y HN 0.689 nan 8.280 nan 0.000 0.466 81 M N 2.776 122.142 119.600 -0.390 0.000 2.224 81 M HA 0.304 4.784 4.480 -0.000 0.000 0.281 81 M C -1.451 174.564 176.300 -0.474 0.000 1.025 81 M CA -0.606 54.329 55.300 -0.608 0.000 0.954 81 M CB 1.831 33.643 32.600 -1.314 0.000 1.639 81 M HN 0.817 nan 8.290 nan 0.000 0.461 82 Q N 4.917 124.546 119.800 -0.284 0.000 2.267 82 Q HA 0.475 4.815 4.340 -0.000 0.000 0.255 82 Q C -1.674 174.136 176.000 -0.317 0.000 0.923 82 Q CA -0.143 55.518 55.803 -0.236 0.000 0.925 82 Q CB 1.275 29.943 28.738 -0.117 0.000 1.195 82 Q HN 0.828 nan 8.270 nan 0.000 0.417 83 M N 4.104 123.477 119.600 -0.379 0.000 2.181 83 M HA 0.433 4.913 4.480 -0.000 0.000 0.323 83 M C -1.242 174.979 176.300 -0.131 0.000 1.004 83 M CA -0.452 54.567 55.300 -0.468 0.000 0.941 83 M CB 1.647 33.803 32.600 -0.741 0.000 1.579 83 M HN 0.629 nan 8.290 nan 0.000 0.427 84 N N 1.054 119.811 118.700 0.094 0.000 2.240 84 N HA 0.315 5.055 4.740 -0.000 0.000 0.302 84 N C -0.797 174.805 175.510 0.153 0.000 1.106 84 N CA -0.388 52.716 53.050 0.091 0.000 0.778 84 N CB 2.067 40.600 38.487 0.076 0.000 1.431 84 N HN 0.681 nan 8.380 nan 0.000 0.479 85 S N 0.585 116.339 115.700 0.091 0.000 3.608 85 S HA -0.165 4.305 4.470 -0.000 0.000 0.382 85 S C -0.018 174.658 174.600 0.127 0.000 0.945 85 S CA -0.029 58.225 58.200 0.090 0.000 1.256 85 S CB -1.386 61.860 63.200 0.077 0.000 0.913 85 S HN 0.376 nan 8.310 nan 0.000 0.518 86 L N 3.069 124.364 121.223 0.121 0.000 2.500 86 L HA 0.169 4.508 4.340 -0.000 0.000 0.272 86 L C 1.270 178.213 176.870 0.122 0.000 1.149 86 L CA 0.271 55.199 54.840 0.147 0.000 0.897 86 L CB 0.036 42.149 42.059 0.091 0.000 1.178 86 L HN 0.395 nan 8.230 nan 0.000 0.473 87 R N 3.257 123.842 120.500 0.143 0.000 2.573 87 R HA 0.578 4.918 4.340 -0.000 0.000 0.272 87 R C 0.672 177.049 176.300 0.129 0.000 1.009 87 R CA -0.373 55.795 56.100 0.113 0.000 1.059 87 R CB 0.958 31.316 30.300 0.097 0.000 1.112 87 R HN 0.539 nan 8.270 nan 0.000 0.517 88 A N 1.266 124.151 122.820 0.108 0.000 2.125 88 A HA -0.145 4.175 4.320 -0.000 0.000 0.219 88 A C 1.571 179.231 177.584 0.126 0.000 1.156 88 A CA 0.999 53.105 52.037 0.115 0.000 0.671 88 A CB -0.382 18.676 19.000 0.097 0.000 0.794 88 A HN 0.818 nan 8.150 nan 0.000 0.459 89 E N 1.377 121.651 120.200 0.123 0.000 2.209 89 E HA -0.176 4.174 4.350 -0.000 0.000 0.196 89 E C 0.394 177.101 176.600 0.178 0.000 0.993 89 E CA 1.232 57.711 56.400 0.131 0.000 0.819 89 E CB -0.542 29.228 29.700 0.116 0.000 0.745 89 E HN 0.708 nan 8.360 nan 0.000 0.477 90 D N 1.120 121.655 120.400 0.225 0.000 2.328 90 D HA 0.001 4.641 4.640 -0.000 0.000 0.226 90 D C -0.014 176.460 176.300 0.290 0.000 1.066 90 D CA 0.149 54.341 54.000 0.320 0.000 0.861 90 D CB -0.130 40.951 40.800 0.467 0.000 0.912 90 D HN -0.056 nan 8.370 nan 0.000 0.521 91 T N 1.619 116.295 114.554 0.202 0.000 2.871 91 T HA 0.375 4.725 4.350 -0.000 0.000 0.296 91 T C 0.322 175.107 174.700 0.141 0.000 0.998 91 T CA 0.194 62.396 62.100 0.170 0.000 1.162 91 T CB 0.694 69.645 68.868 0.139 0.000 0.947 91 T HN 0.289 nan 8.240 nan 0.000 0.536 92 A N 3.145 126.044 122.820 0.132 0.000 2.452 92 A HA 0.550 4.870 4.320 -0.000 0.000 0.294 92 A C -1.177 176.402 177.584 -0.009 0.000 1.010 92 A CA -0.823 51.214 52.037 -0.000 0.000 0.613 92 A CB 0.560 19.448 19.000 -0.186 0.000 1.363 92 A HN 0.574 nan 8.150 nan 0.000 0.463 93 V N 0.660 120.509 119.914 -0.108 0.000 2.567 93 V HA 0.562 4.682 4.120 -0.000 0.000 0.289 93 V C -1.071 174.873 176.094 -0.250 0.000 1.049 93 V CA -0.029 62.194 62.300 -0.128 0.000 0.969 93 V CB 1.029 32.741 31.823 -0.185 0.000 0.995 93 V HN 0.678 nan 8.190 nan 0.000 0.471 94 Y N 3.336 123.531 120.300 -0.175 0.000 2.376 94 Y HA 0.636 5.186 4.550 -0.000 0.000 0.340 94 Y C -0.516 175.313 175.900 -0.119 0.000 0.965 94 Y CA -0.778 57.314 58.100 -0.013 0.000 1.078 94 Y CB 1.643 40.143 38.460 0.067 0.000 1.193 94 Y HN 0.512 nan 8.280 nan 0.000 0.452 95 Y N 1.401 121.873 120.300 0.287 0.000 2.468 95 Y HA 0.590 5.140 4.550 -0.000 0.000 0.342 95 Y C 0.151 175.996 175.900 -0.091 0.000 1.021 95 Y CA -1.230 56.959 58.100 0.149 0.000 1.079 95 Y CB 1.346 39.962 38.460 0.259 0.000 1.226 95 Y HN 0.683 nan 8.280 nan 0.000 0.460 96 c N 0.573 119.019 118.600 -0.258 0.000 2.349 96 c HA 1.026 5.596 4.570 -0.000 0.000 0.361 96 c C 0.011 173.858 174.090 -0.405 0.000 1.189 96 c CA -0.943 54.963 56.329 -0.705 0.000 2.155 96 c CB 0.547 42.395 42.510 -1.103 0.000 2.336 96 c HN 0.996 nan 8.230 nan 0.000 0.540 97 A N 1.208 123.734 122.820 -0.491 0.000 2.594 97 A HA 0.832 5.152 4.320 -0.000 0.000 0.295 97 A C -0.913 176.554 177.584 -0.194 0.000 1.071 97 A CA -0.565 51.156 52.037 -0.527 0.000 0.685 97 A CB 1.348 19.547 19.000 -1.335 0.000 1.285 97 A HN 0.979 nan 8.150 nan 0.000 0.405 98 R N 0.112 120.555 120.500 -0.094 0.000 2.668 98 R HA 0.559 4.899 4.340 -0.000 0.000 0.279 98 R C -0.083 176.280 176.300 0.105 0.000 0.976 98 R CA 1.142 57.247 56.100 0.008 0.000 0.978 98 R CB 1.011 31.200 30.300 -0.186 0.000 1.133 98 R HN 2.330 nan 8.270 nan 0.000 0.484 99 W N -1.229 120.159 121.300 0.147 0.000 3.080 99 W HA 0.094 4.753 4.660 -0.000 0.000 0.320 99 W C 0.322 176.864 176.519 0.040 0.000 0.087 99 W CA -0.254 57.136 57.345 0.075 0.000 0.459 99 W CB -1.710 27.662 29.460 -0.148 0.000 2.856 99 W HN 1.183 nan 8.180 nan 0.000 0.416 110 Y N -1.732 118.318 120.300 -0.418 0.000 2.575 110 Y HA 0.658 5.208 4.550 -0.000 0.000 0.346 110 Y C -1.635 174.000 175.900 -0.442 0.000 1.260 110 Y CA -2.745 55.088 58.100 -0.446 0.000 1.317 110 Y CB 0.432 38.797 38.460 -0.159 0.000 1.352 110 Y HN 0.228 nan 8.280 nan 0.000 0.492 111 F N 3.922 123.947 119.950 0.124 0.000 2.405 111 F HA 0.291 4.818 4.527 -0.000 0.000 0.358 111 F C 0.951 176.876 175.800 0.208 0.000 1.151 111 F CA -0.644 57.340 58.000 -0.028 0.000 1.161 111 F CB 0.640 39.426 39.000 -0.357 0.000 1.245 111 F HN 0.672 nan 8.300 nan 0.000 0.545 112 D N 0.862 121.427 120.400 0.274 0.000 2.183 112 D HA -0.041 4.599 4.640 -0.000 0.000 0.205 112 D C 0.338 176.787 176.300 0.248 0.000 0.962 112 D CA 0.821 55.003 54.000 0.304 0.000 0.849 112 D CB -0.054 40.868 40.800 0.202 0.000 0.978 112 D HN 0.216 nan 8.370 nan 0.000 0.488 113 V N 0.635 120.637 119.914 0.147 0.000 2.448 113 V HA 0.381 4.501 4.120 -0.000 0.000 0.295 113 V C -1.022 175.187 176.094 0.191 0.000 1.025 113 V CA -0.904 61.477 62.300 0.136 0.000 0.859 113 V CB 1.590 33.405 31.823 -0.014 0.000 0.988 113 V HN 0.076 nan 8.190 nan 0.000 0.431 114 W N 1.949 123.238 121.300 -0.018 0.000 2.894 114 W HA 0.771 5.431 4.660 -0.000 0.000 0.345 114 W C 0.868 177.386 176.519 -0.002 0.000 1.152 114 W CA -0.203 57.120 57.345 -0.037 0.000 1.089 114 W CB 1.225 30.625 29.460 -0.099 0.000 1.454 114 W HN 0.733 nan 8.180 nan 0.000 0.589 115 G N -0.052 108.945 108.800 0.329 0.000 2.580 115 G HA2 0.271 4.231 3.960 -0.000 0.000 0.225 115 G HA3 0.271 4.231 3.960 -0.000 0.000 0.225 115 G C -0.027 175.046 174.900 0.289 0.000 1.521 115 G CA 0.051 45.291 45.100 0.232 0.000 1.068 115 G HN 0.525 nan 8.290 nan 0.000 0.564 116 Q N -1.798 118.140 119.800 0.229 0.000 2.279 116 Q HA 0.376 4.716 4.340 -0.000 0.000 0.261 116 Q C 0.657 176.715 176.000 0.096 0.000 0.796 116 Q CA 0.363 56.267 55.803 0.169 0.000 0.971 116 Q CB 1.662 30.445 28.738 0.076 0.000 1.179 116 Q HN 1.091 nan 8.270 nan 0.000 0.505 117 G N 0.811 109.584 108.800 -0.045 0.000 2.619 117 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.686 117 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.686 117 G C -0.820 174.003 174.900 -0.128 0.000 1.256 117 G CA -0.266 44.640 45.100 -0.323 0.000 0.826 117 G HN -0.005 nan 8.290 nan 0.000 0.619 118 T N 0.516 115.008 114.554 -0.103 0.000 2.993 118 T HA 0.580 4.930 4.350 -0.000 0.000 0.312 118 T C -0.688 174.012 174.700 0.000 0.000 1.115 118 T CA -0.582 61.501 62.100 -0.028 0.000 1.027 118 T CB 1.156 70.032 68.868 0.014 0.000 1.116 118 T HN 0.958 nan 8.240 nan 0.000 0.464 119 L N 5.515 126.735 121.223 -0.005 0.000 2.282 119 L HA 0.695 5.035 4.340 -0.000 0.000 0.288 119 L C -0.747 176.147 176.870 0.040 0.000 1.033 119 L CA -0.714 54.143 54.840 0.028 0.000 0.807 119 L CB 1.464 43.515 42.059 -0.013 0.000 1.209 119 L HN 0.473 nan 8.230 nan 0.000 0.423 120 V N 3.165 123.148 119.914 0.115 0.000 2.370 120 V HA 0.332 4.452 4.120 -0.000 0.000 0.283 120 V C 0.287 176.432 176.094 0.085 0.000 1.023 120 V CA -0.489 61.841 62.300 0.050 0.000 0.857 120 V CB 1.585 33.397 31.823 -0.018 0.000 0.985 120 V HN 0.817 nan 8.190 nan 0.000 0.443 121 T N 4.271 118.852 114.554 0.046 0.000 2.786 121 T HA 0.569 4.919 4.350 -0.000 0.000 0.283 121 T C -0.808 173.954 174.700 0.103 0.000 0.992 121 T CA -0.456 61.688 62.100 0.074 0.000 0.954 121 T CB 1.277 70.151 68.868 0.010 0.000 0.934 121 T HN 0.318 nan 8.240 nan 0.000 0.440 122 V N 5.105 125.096 119.914 0.129 0.000 2.304 122 V HA 0.649 4.768 4.120 -0.000 0.000 0.269 122 V C 0.263 176.450 176.094 0.154 0.000 1.036 122 V CA -0.401 61.974 62.300 0.125 0.000 0.840 122 V CB 0.589 32.480 31.823 0.113 0.000 1.036 122 V HN 0.985 nan 8.190 nan 0.000 0.466 123 S N 2.624 118.431 115.700 0.179 0.000 2.536 123 S HA 0.341 4.811 4.470 -0.000 0.000 0.271 123 S C 0.908 175.573 174.600 0.109 0.000 1.134 123 S CA -0.361 57.942 58.200 0.171 0.000 0.897 123 S CB 2.181 65.571 63.200 0.316 0.000 1.094 123 S HN 0.641 nan 8.310 nan 0.000 0.473 124 S N 2.190 117.916 115.700 0.043 0.000 2.547 124 S HA 0.131 4.601 4.470 -0.000 0.000 0.235 124 S C 1.140 175.725 174.600 -0.025 0.000 0.980 124 S CA 0.555 58.762 58.200 0.012 0.000 0.941 124 S CB -0.501 62.698 63.200 -0.002 0.000 0.763 124 S HN 0.925 nan 8.310 nan 0.000 0.532 125 A N 1.787 124.556 122.820 -0.085 0.000 2.387 125 A HA 0.475 4.794 4.320 -0.000 0.000 0.251 125 A C 0.847 178.397 177.584 -0.056 0.000 1.113 125 A CA -0.226 51.688 52.037 -0.204 0.000 0.794 125 A CB 0.057 18.648 19.000 -0.683 0.000 1.069 125 A HN 0.329 nan 8.150 nan 0.000 0.506 126 S N -1.502 114.172 115.700 -0.043 0.000 2.718 126 S HA 0.671 5.140 4.470 -0.000 0.000 0.292 126 S C 0.301 175.037 174.600 0.226 0.000 1.125 126 S CA 0.041 58.287 58.200 0.077 0.000 1.013 126 S CB 1.152 64.382 63.200 0.049 0.000 1.192 126 S HN 1.088 nan 8.310 nan 0.000 0.535 127 T N -0.229 114.458 114.554 0.221 0.000 2.895 127 T HA 0.685 5.034 4.350 -0.000 0.000 0.283 127 T C -0.939 173.912 174.700 0.251 0.000 1.014 127 T CA -0.826 61.455 62.100 0.300 0.000 1.037 127 T CB 0.838 69.823 68.868 0.194 0.000 1.006 127 T HN 0.414 nan 8.240 nan 0.000 0.468 128 K N 0.712 121.305 120.400 0.322 0.000 2.464 128 K HA 0.610 4.930 4.320 -0.000 0.000 0.253 128 K C 0.054 176.839 176.600 0.309 0.000 0.933 128 K CA -1.047 55.389 56.287 0.248 0.000 0.801 128 K CB 2.455 35.082 32.500 0.211 0.000 1.271 128 K HN 0.894 nan 8.250 nan 0.000 0.430 129 G N 2.322 111.250 108.800 0.214 0.000 2.476 129 G HA2 0.409 4.368 3.960 -0.000 0.000 0.269 129 G HA3 0.409 4.368 3.960 -0.000 0.000 0.269 129 G C -2.429 172.539 174.900 0.114 0.000 1.195 129 G CA -0.929 44.298 45.100 0.212 0.000 0.843 129 G HN 0.279 nan 8.290 nan 0.000 0.545 130 P HA 0.353 nan 4.420 nan 0.000 0.281 130 P C -0.741 176.495 177.300 -0.108 0.000 1.264 130 P CA -0.605 62.469 63.100 -0.043 0.000 0.824 130 P CB 1.776 33.357 31.700 -0.198 0.000 1.092 131 S N 0.191 115.782 115.700 -0.182 0.000 2.577 131 S HA 0.272 4.742 4.470 -0.000 0.000 0.294 131 S C 0.050 174.251 174.600 -0.664 0.000 1.161 131 S CA -0.636 57.317 58.200 -0.412 0.000 1.143 131 S CB 0.142 63.082 63.200 -0.433 0.000 0.991 131 S HN 0.175 nan 8.310 nan 0.000 0.475 132 V N 4.446 124.084 119.914 -0.461 0.000 2.585 132 V HA 0.300 4.420 4.120 -0.000 0.000 0.296 132 V C -0.438 175.442 176.094 -0.357 0.000 1.035 132 V CA 0.391 62.502 62.300 -0.314 0.000 1.084 132 V CB -0.402 31.313 31.823 -0.180 0.000 0.953 132 V HN 0.633 nan 8.190 nan 0.000 0.483 133 F N 4.976 124.948 119.950 0.037 0.000 2.577 133 F HA 0.609 5.135 4.527 -0.000 0.000 0.318 133 F C -2.398 173.441 175.800 0.066 0.000 1.065 133 F CA -2.831 55.197 58.000 0.046 0.000 0.929 133 F CB 1.933 40.961 39.000 0.046 0.000 1.237 133 F HN 0.283 nan 8.300 nan 0.000 0.468 134 P HA 0.338 nan 4.420 nan 0.000 0.285 134 P C -0.778 176.620 177.300 0.164 0.000 1.259 134 P CA -0.185 63.035 63.100 0.200 0.000 0.794 134 P CB 0.731 32.528 31.700 0.162 0.000 0.940 135 L N 2.342 123.663 121.223 0.164 0.000 2.417 135 L HA 0.439 4.779 4.340 -0.000 0.000 0.258 135 L C 0.472 177.391 176.870 0.082 0.000 1.088 135 L CA -0.822 54.082 54.840 0.107 0.000 0.975 135 L CB 0.328 42.452 42.059 0.109 0.000 1.341 135 L HN 0.381 nan 8.230 nan 0.000 0.431 136 A N 4.406 127.269 122.820 0.071 0.000 2.484 136 A HA 0.317 4.637 4.320 -0.000 0.000 0.268 136 A C -1.956 175.648 177.584 0.034 0.000 1.114 136 A CA -0.973 51.102 52.037 0.062 0.000 0.780 136 A CB -0.461 18.573 19.000 0.057 0.000 1.061 136 A HN 0.363 nan 8.150 nan 0.000 0.505 137 P HA 0.020 nan 4.420 nan 0.000 0.257 137 P C -0.245 177.059 177.300 0.007 0.000 1.359 137 P CA 0.320 63.421 63.100 0.002 0.000 1.239 137 P CB -0.300 31.394 31.700 -0.011 0.000 1.549 138 S N 2.106 117.808 115.700 0.002 0.000 2.560 138 S HA 0.048 4.518 4.470 -0.000 0.000 0.284 138 S C 0.454 175.053 174.600 -0.001 0.000 1.327 138 S CA -0.136 58.066 58.200 0.002 0.000 1.055 138 S CB -0.219 62.980 63.200 -0.002 0.000 0.868 138 S HN 0.458 nan 8.310 nan 0.000 0.506 139 S N 2.383 118.085 115.700 0.003 0.000 4.620 139 S HA -0.184 4.286 4.470 -0.000 0.000 0.552 139 S C 0.468 175.068 174.600 0.000 0.000 0.994 139 S CA 0.509 58.710 58.200 0.003 0.000 0.991 139 S CB -0.285 62.916 63.200 0.002 0.000 1.522 139 S HN 0.653 nan 8.310 nan 0.000 0.402 140 K N 2.557 122.959 120.400 0.003 0.000 2.054 140 K HA 0.185 4.505 4.320 -0.000 0.000 0.242 140 K C 0.395 176.995 176.600 0.001 0.000 1.157 140 K CA 0.159 56.447 56.287 0.001 0.000 1.079 140 K CB -0.361 32.142 32.500 0.006 0.000 1.331 140 K HN 0.627 nan 8.250 nan 0.000 0.317 141 S N 0.288 115.987 115.700 -0.002 0.000 5.323 141 S HA -0.064 4.406 4.470 -0.000 0.000 0.152 141 S C 1.294 175.891 174.600 -0.005 0.000 1.116 141 S CA -0.215 57.983 58.200 -0.002 0.000 1.363 141 S CB -0.015 63.184 63.200 -0.001 0.000 1.891 141 S HN 0.512 nan 8.310 nan 0.000 0.543 142 T N 3.206 117.756 114.554 -0.006 0.000 2.737 142 T HA 0.078 4.428 4.350 -0.000 0.000 0.265 142 T C 0.767 175.461 174.700 -0.011 0.000 1.038 142 T CA 1.187 63.282 62.100 -0.009 0.000 1.144 142 T CB -0.246 68.616 68.868 -0.009 0.000 0.866 142 T HN 0.305 nan 8.240 nan 0.000 0.434 143 S N 1.662 117.354 115.700 -0.013 0.000 2.485 143 S HA 0.521 4.991 4.470 -0.000 0.000 0.312 143 S C 0.332 174.924 174.600 -0.014 0.000 1.102 143 S CA -0.749 57.440 58.200 -0.017 0.000 1.066 143 S CB 0.522 63.709 63.200 -0.021 0.000 1.102 143 S HN 0.540 nan 8.310 nan 0.000 0.519 144 G N 0.627 109.419 108.800 -0.013 0.000 2.805 144 G HA2 0.572 4.532 3.960 -0.000 0.000 0.283 144 G HA3 0.572 4.532 3.960 -0.000 0.000 0.283 144 G C 0.553 175.446 174.900 -0.010 0.000 1.508 144 G CA -0.108 44.986 45.100 -0.009 0.000 1.042 144 G HN 0.918 nan 8.290 nan 0.000 0.543 145 G N 1.468 110.262 108.800 -0.010 0.000 2.784 145 G HA2 0.046 4.006 3.960 -0.000 0.000 0.204 145 G HA3 0.046 4.006 3.960 -0.000 0.000 0.204 145 G C 0.536 175.426 174.900 -0.016 0.000 1.300 145 G CA 0.670 45.764 45.100 -0.011 0.000 0.863 145 G HN 2.044 nan 8.290 nan 0.000 0.541 146 T N -1.186 113.354 114.554 -0.023 0.000 2.921 146 T HA 0.912 5.262 4.350 -0.000 0.000 0.297 146 T C -0.304 174.369 174.700 -0.045 0.000 1.013 146 T CA 0.711 62.789 62.100 -0.037 0.000 0.990 146 T CB 2.066 70.911 68.868 -0.038 0.000 1.023 146 T HN 1.924 nan 8.240 nan 0.000 0.447 147 A N 1.997 124.778 122.820 -0.065 0.000 2.299 147 A HA 1.034 5.354 4.320 -0.000 0.000 0.332 147 A C -0.138 177.379 177.584 -0.113 0.000 1.131 147 A CA -0.851 51.142 52.037 -0.074 0.000 0.844 147 A CB 1.135 20.093 19.000 -0.069 0.000 1.251 147 A HN 1.854 nan 8.150 nan 0.000 0.486 148 A N 0.681 123.437 122.820 -0.106 0.000 2.429 148 A HA 0.624 4.944 4.320 -0.000 0.000 0.289 148 A C -1.051 176.458 177.584 -0.125 0.000 1.043 148 A CA -0.429 51.528 52.037 -0.133 0.000 0.722 148 A CB 0.495 19.447 19.000 -0.081 0.000 1.243 148 A HN 1.553 nan 8.150 nan 0.000 0.415 149 L N 0.485 121.591 121.223 -0.194 0.000 2.309 149 L HA 1.106 5.445 4.340 -0.000 0.000 0.261 149 L C 0.415 177.195 176.870 -0.150 0.000 1.021 149 L CA -0.391 54.373 54.840 -0.127 0.000 0.823 149 L CB 1.160 43.144 42.059 -0.125 0.000 1.366 149 L HN 1.095 nan 8.230 nan 0.000 0.423 150 G N -1.605 107.218 108.800 0.039 0.000 2.634 150 G HA2 0.580 4.540 3.960 -0.000 0.000 0.309 150 G HA3 0.580 4.540 3.960 -0.000 0.000 0.309 150 G C -1.982 173.192 174.900 0.457 0.000 1.299 150 G CA -0.483 44.739 45.100 0.204 0.000 0.798 150 G HN 0.775 nan 8.290 nan 0.000 0.490 151 c N -0.396 118.500 118.600 0.493 0.000 2.547 151 c HA 0.679 5.249 4.570 -0.000 0.000 0.313 151 c C -0.537 173.694 174.090 0.235 0.000 1.191 151 c CA -0.564 55.948 56.329 0.305 0.000 1.474 151 c CB 0.757 43.368 42.510 0.169 0.000 2.081 151 c HN 0.737 nan 8.230 nan 0.000 0.476 152 L N 4.599 125.956 121.223 0.222 0.000 2.255 152 L HA 0.573 4.913 4.340 -0.000 0.000 0.289 152 L C -0.397 176.586 176.870 0.188 0.000 1.046 152 L CA 0.226 55.199 54.840 0.221 0.000 0.816 152 L CB 0.913 43.128 42.059 0.260 0.000 1.197 152 L HN 0.530 nan 8.230 nan 0.000 0.427 153 V N 6.307 126.296 119.914 0.126 0.000 2.322 153 V HA 0.323 4.443 4.120 -0.000 0.000 0.258 153 V C 0.514 176.676 176.094 0.113 0.000 1.074 153 V CA -0.528 61.784 62.300 0.021 0.000 0.909 153 V CB -0.105 31.674 31.823 -0.073 0.000 1.090 153 V HN 0.670 nan 8.190 nan 0.000 0.486 154 K N 2.556 123.022 120.400 0.110 0.000 2.098 154 K HA 0.351 4.671 4.320 -0.000 0.000 0.258 154 K C 0.061 176.791 176.600 0.217 0.000 0.973 154 K CA -0.596 55.818 56.287 0.212 0.000 0.898 154 K CB 0.866 33.549 32.500 0.304 0.000 1.057 154 K HN 0.551 nan 8.250 nan 0.000 0.447 155 D N 0.736 121.289 120.400 0.255 0.000 2.870 155 D HA -0.186 4.454 4.640 -0.000 0.000 0.228 155 D C -0.544 175.900 176.300 0.239 0.000 1.147 155 D CA 1.106 55.226 54.000 0.200 0.000 0.757 155 D CB -1.507 39.381 40.800 0.147 0.000 1.091 155 D HN 0.471 nan 8.370 nan 0.000 0.429 156 Y N -0.902 119.435 120.300 0.063 0.000 2.408 156 Y HA 0.727 5.276 4.550 -0.000 0.000 0.324 156 Y C -0.324 175.741 175.900 0.275 0.000 1.302 156 Y CA -1.574 56.539 58.100 0.022 0.000 1.384 156 Y CB 0.814 39.063 38.460 -0.351 0.000 1.367 156 Y HN -0.053 nan 8.280 nan 0.000 0.525 157 F N 1.621 121.691 119.950 0.200 0.000 2.708 157 F HA 0.515 5.042 4.527 -0.000 0.000 0.309 157 F C -2.871 173.132 175.800 0.338 0.000 1.120 157 F CA -2.160 55.970 58.000 0.217 0.000 0.978 157 F CB 1.867 40.958 39.000 0.151 0.000 1.283 157 F HN 0.486 nan 8.300 nan 0.000 0.439 158 P HA 0.131 nan 4.420 nan 0.000 0.293 158 P C -0.876 176.254 177.300 -0.282 0.000 1.298 158 P CA -0.014 62.562 63.100 -0.874 0.000 0.757 158 P CB 0.895 32.280 31.700 -0.525 0.000 1.262 159 E N -0.229 119.751 120.200 -0.368 0.000 2.280 159 E HA 0.333 4.682 4.350 -0.000 0.000 0.261 159 E C -1.819 174.769 176.600 -0.020 0.000 1.088 159 E CA -1.538 54.771 56.400 -0.151 0.000 0.915 159 E CB 0.370 29.863 29.700 -0.344 0.000 1.141 159 E HN 0.439 nan 8.360 nan 0.000 0.433 160 P HA 0.267 nan 4.420 nan 0.000 0.284 160 P C -0.911 176.444 177.300 0.092 0.000 1.287 160 P CA -0.515 62.622 63.100 0.062 0.000 0.824 160 P CB 1.137 32.835 31.700 -0.003 0.000 1.180 161 V N 0.702 120.569 119.914 -0.079 0.000 2.407 161 V HA 0.248 4.368 4.120 -0.000 0.000 0.291 161 V C 0.291 176.316 176.094 -0.115 0.000 1.018 161 V CA -0.188 61.983 62.300 -0.215 0.000 0.842 161 V CB 1.418 32.910 31.823 -0.552 0.000 0.996 161 V HN 0.582 nan 8.190 nan 0.000 0.426 162 T N 4.820 119.320 114.554 -0.090 0.000 2.909 162 T HA 0.644 4.994 4.350 -0.000 0.000 0.289 162 T C -0.329 174.314 174.700 -0.095 0.000 1.005 162 T CA -0.253 61.804 62.100 -0.071 0.000 1.084 162 T CB 1.556 70.387 68.868 -0.062 0.000 0.975 162 T HN 0.384 nan 8.240 nan 0.000 0.509 163 V N 1.912 121.779 119.914 -0.078 0.000 2.841 163 V HA 0.665 4.785 4.120 -0.000 0.000 0.310 163 V C -0.421 175.594 176.094 -0.132 0.000 1.090 163 V CA -0.793 61.428 62.300 -0.133 0.000 0.930 163 V CB 2.436 34.202 31.823 -0.094 0.000 1.014 163 V HN 0.933 nan 8.190 nan 0.000 0.425 164 S N 1.794 117.330 115.700 -0.273 0.000 2.549 164 S HA 0.696 5.166 4.470 -0.000 0.000 0.280 164 S C -1.761 172.537 174.600 -0.503 0.000 1.109 164 S CA -0.614 57.451 58.200 -0.224 0.000 0.905 164 S CB 1.641 64.771 63.200 -0.118 0.000 1.081 164 S HN 0.610 nan 8.310 nan 0.000 0.477 165 W N 1.668 122.984 121.300 0.026 0.000 2.520 165 W HA 0.468 5.128 4.660 -0.000 0.000 0.323 165 W C 0.168 176.716 176.519 0.048 0.000 1.062 165 W CA -0.372 57.007 57.345 0.057 0.000 1.215 165 W CB 0.341 29.851 29.460 0.084 0.000 1.340 165 W HN 0.708 nan 8.180 nan 0.000 0.516 166 N N 1.855 120.670 118.700 0.193 0.000 2.705 166 N HA -0.244 4.496 4.740 -0.000 0.000 0.255 166 N C 0.103 175.644 175.510 0.051 0.000 1.008 166 N CA 1.496 54.615 53.050 0.116 0.000 0.742 166 N CB -1.594 36.989 38.487 0.160 0.000 0.906 166 N HN 0.517 nan 8.380 nan 0.000 0.541 167 S N -2.414 113.289 115.700 0.004 0.000 3.533 167 S HA -0.128 4.342 4.470 -0.000 0.000 0.347 167 S C 1.331 175.933 174.600 0.002 0.000 1.101 167 S CA 1.796 59.987 58.200 -0.014 0.000 1.009 167 S CB -1.578 61.613 63.200 -0.014 0.000 0.916 167 S HN 1.705 nan 8.310 nan 0.000 0.496 168 G N -0.888 107.925 108.800 0.021 0.000 2.157 168 G HA2 -0.050 3.909 3.960 -0.000 0.000 0.239 168 G HA3 -0.050 3.909 3.960 -0.000 0.000 0.239 168 G C 0.569 175.497 174.900 0.048 0.000 0.982 168 G CA 0.736 45.855 45.100 0.031 0.000 0.650 168 G HN 1.675 nan 8.290 nan 0.000 0.527 169 A N -1.135 121.723 122.820 0.064 0.000 2.169 169 A HA 0.724 5.043 4.320 -0.000 0.000 0.210 169 A C 0.839 178.476 177.584 0.089 0.000 1.168 169 A CA 0.889 52.963 52.037 0.061 0.000 0.813 169 A CB 0.296 19.325 19.000 0.048 0.000 0.861 169 A HN 0.954 nan 8.150 nan 0.000 0.481 170 L N -0.298 121.011 121.223 0.143 0.000 2.262 170 L HA 0.500 4.840 4.340 -0.000 0.000 0.288 170 L C 0.858 177.822 176.870 0.157 0.000 1.035 170 L CA 0.391 55.331 54.840 0.167 0.000 0.820 170 L CB 1.613 43.837 42.059 0.274 0.000 1.204 170 L HN 0.093 nan 8.230 nan 0.000 0.424 171 T N -0.088 114.514 114.554 0.079 0.000 2.969 171 T HA 0.166 4.516 4.350 -0.000 0.000 0.258 171 T C 0.235 174.930 174.700 -0.009 0.000 0.962 171 T CA 0.365 62.493 62.100 0.046 0.000 0.903 171 T CB 0.284 69.173 68.868 0.035 0.000 1.177 171 T HN 0.618 nan 8.240 nan 0.000 0.511 172 S N -0.010 115.677 115.700 -0.022 0.000 2.489 172 S HA 0.598 5.068 4.470 -0.000 0.000 0.291 172 S C 1.226 175.767 174.600 -0.099 0.000 1.151 172 S CA 0.012 58.178 58.200 -0.057 0.000 1.082 172 S CB 1.298 64.478 63.200 -0.033 0.000 1.019 172 S HN 0.574 nan 8.310 nan 0.000 0.492 173 G N 0.928 109.641 108.800 -0.146 0.000 2.176 173 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.253 173 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.253 173 G C 0.007 174.756 174.900 -0.253 0.000 0.979 173 G CA -0.028 44.975 45.100 -0.163 0.000 0.641 173 G HN 1.071 nan 8.290 nan 0.000 0.530 174 V N 1.980 121.721 119.914 -0.289 0.000 2.583 174 V HA 0.537 4.657 4.120 -0.000 0.000 0.287 174 V C 0.297 176.143 176.094 -0.414 0.000 1.051 174 V CA -0.400 61.753 62.300 -0.244 0.000 1.010 174 V CB 1.393 33.189 31.823 -0.046 0.000 0.988 174 V HN 0.350 nan 8.190 nan 0.000 0.478 175 H N 2.049 121.076 119.070 -0.073 0.000 3.013 175 H HA 0.338 4.893 4.556 -0.000 0.000 0.326 175 H C -0.714 174.520 175.328 -0.158 0.000 0.973 175 H CA -0.385 55.538 56.048 -0.208 0.000 1.369 175 H CB 1.995 31.539 29.762 -0.363 0.000 1.598 175 H HN 0.602 nan 8.280 nan 0.000 0.518 176 T N 5.006 119.526 114.554 -0.057 0.000 2.770 176 T HA 0.256 4.606 4.350 -0.000 0.000 0.297 176 T C 0.416 175.074 174.700 -0.070 0.000 0.997 176 T CA -0.535 61.595 62.100 0.050 0.000 0.949 176 T CB 0.059 68.977 68.868 0.084 0.000 0.941 176 T HN 0.163 nan 8.240 nan 0.000 0.457 177 F N 3.322 123.350 119.950 0.130 0.000 2.496 177 F HA 0.308 4.835 4.527 -0.000 0.000 0.344 177 F C -1.443 174.415 175.800 0.097 0.000 1.155 177 F CA -2.008 56.056 58.000 0.107 0.000 1.302 177 F CB -0.364 38.694 39.000 0.097 0.000 1.159 177 F HN 0.346 nan 8.300 nan 0.000 0.595 178 P HA 0.013 nan 4.420 nan 0.000 0.266 178 P C -0.963 176.471 177.300 0.223 0.000 1.180 178 P CA 0.147 63.362 63.100 0.192 0.000 0.765 178 P CB 0.354 32.155 31.700 0.168 0.000 0.806 179 A N 2.729 125.665 122.820 0.192 0.000 2.316 179 A HA 0.453 4.773 4.320 -0.000 0.000 0.284 179 A C -0.407 177.340 177.584 0.272 0.000 1.115 179 A CA -0.407 51.775 52.037 0.242 0.000 0.812 179 A CB 0.398 19.512 19.000 0.190 0.000 1.064 179 A HN 0.356 nan 8.150 nan 0.000 0.489 180 V N 3.322 123.391 119.914 0.259 0.000 2.370 180 V HA 0.216 4.336 4.120 -0.000 0.000 0.279 180 V C 0.216 176.382 176.094 0.119 0.000 1.029 180 V CA -0.896 61.505 62.300 0.169 0.000 0.870 180 V CB 1.111 32.986 31.823 0.086 0.000 0.984 180 V HN 0.793 nan 8.190 nan 0.000 0.451 181 L N 5.965 127.160 121.223 -0.047 0.000 2.534 181 L HA 0.227 4.567 4.340 -0.000 0.000 0.271 181 L C 0.376 177.112 176.870 -0.224 0.000 1.178 181 L CA 0.770 55.316 54.840 -0.491 0.000 0.907 181 L CB 0.399 42.212 42.059 -0.409 0.000 1.164 181 L HN 0.844 nan 8.230 nan 0.000 0.482 182 Q N 2.591 122.270 119.800 -0.202 0.000 2.162 182 Q HA 0.277 4.617 4.340 -0.000 0.000 0.197 182 Q C 1.443 177.380 176.000 -0.105 0.000 1.013 182 Q CA 0.009 55.754 55.803 -0.097 0.000 1.040 182 Q CB 0.298 29.006 28.738 -0.049 0.000 1.114 182 Q HN 0.761 nan 8.270 nan 0.000 0.547 183 S N -0.050 115.611 115.700 -0.065 0.000 2.372 183 S HA -0.264 4.206 4.470 -0.000 0.000 0.227 183 S C 1.884 176.440 174.600 -0.072 0.000 1.044 183 S CA 1.818 59.983 58.200 -0.058 0.000 1.050 183 S CB -0.825 62.352 63.200 -0.037 0.000 0.901 183 S HN 0.547 nan 8.310 nan 0.000 0.447 184 S N 1.441 117.101 115.700 -0.067 0.000 2.422 184 S HA -0.084 4.386 4.470 -0.000 0.000 0.241 184 S C 1.977 176.510 174.600 -0.110 0.000 1.076 184 S CA 1.913 60.071 58.200 -0.070 0.000 1.066 184 S CB -1.372 61.799 63.200 -0.048 0.000 0.890 184 S HN 1.361 nan 8.310 nan 0.000 0.465 185 G N -0.072 108.633 108.800 -0.157 0.000 2.490 185 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.214 185 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.214 185 G C -0.081 174.665 174.900 -0.256 0.000 1.151 185 G CA 0.016 44.983 45.100 -0.222 0.000 0.684 185 G HN 0.331 nan 8.290 nan 0.000 0.518 186 L N 1.599 122.728 121.223 -0.157 0.000 2.461 186 L HA 0.526 4.866 4.340 -0.000 0.000 0.272 186 L C 0.995 177.744 176.870 -0.201 0.000 1.197 186 L CA -0.779 54.016 54.840 -0.075 0.000 0.836 186 L CB -0.637 41.431 42.059 0.015 0.000 1.105 186 L HN 0.304 nan 8.230 nan 0.000 0.477 187 Y N 0.199 120.367 120.300 -0.221 0.000 2.340 187 Y HA 0.471 5.021 4.550 -0.000 0.000 0.327 187 Y C 0.840 176.648 175.900 -0.153 0.000 1.321 187 Y CA -0.049 57.846 58.100 -0.343 0.000 1.433 187 Y CB 1.146 39.082 38.460 -0.873 0.000 1.373 187 Y HN 0.598 nan 8.280 nan 0.000 0.538 188 S N 1.170 117.003 115.700 0.220 0.000 2.533 188 S HA 0.690 5.160 4.470 -0.000 0.000 0.271 188 S C -1.711 173.088 174.600 0.331 0.000 1.143 188 S CA -0.693 57.681 58.200 0.291 0.000 0.891 188 S CB 0.832 64.137 63.200 0.175 0.000 1.105 188 S HN 0.701 nan 8.310 nan 0.000 0.468 189 L N 2.681 124.101 121.223 0.328 0.000 2.301 189 L HA 0.944 5.284 4.340 -0.000 0.000 0.249 189 L C -1.472 175.533 176.870 0.225 0.000 1.069 189 L CA -0.421 54.585 54.840 0.277 0.000 0.865 189 L CB 2.026 44.252 42.059 0.278 0.000 1.467 189 L HN 0.717 nan 8.230 nan 0.000 0.419 190 S N 0.543 116.406 115.700 0.273 0.000 2.543 190 S HA 0.445 4.915 4.470 -0.000 0.000 0.273 190 S C -1.516 173.336 174.600 0.421 0.000 1.152 190 S CA -0.504 57.873 58.200 0.294 0.000 0.910 190 S CB 1.719 65.053 63.200 0.223 0.000 1.105 190 S HN 0.636 nan 8.310 nan 0.000 0.465 191 S N 1.962 117.893 115.700 0.385 0.000 2.482 191 S HA 0.861 5.331 4.470 -0.000 0.000 0.303 191 S C -0.705 174.176 174.600 0.469 0.000 1.091 191 S CA -0.548 57.925 58.200 0.455 0.000 1.057 191 S CB 0.695 64.200 63.200 0.508 0.000 1.031 191 S HN 1.036 nan 8.310 nan 0.000 0.485 192 V N 2.415 122.515 119.914 0.309 0.000 2.925 192 V HA 0.954 5.074 4.120 -0.000 0.000 0.311 192 V C -0.644 175.358 176.094 -0.154 0.000 1.104 192 V CA -0.728 61.614 62.300 0.070 0.000 0.954 192 V CB 1.192 33.120 31.823 0.175 0.000 1.022 192 V HN 0.715 nan 8.190 nan 0.000 0.427 193 V N 2.922 122.559 119.914 -0.461 0.000 3.074 193 V HA 0.944 5.063 4.120 -0.000 0.000 0.314 193 V C -0.175 175.724 176.094 -0.325 0.000 1.117 193 V CA 0.305 62.331 62.300 -0.456 0.000 1.014 193 V CB 2.824 34.155 31.823 -0.820 0.000 1.057 193 V HN 1.370 nan 8.190 nan 0.000 0.438 194 T N 2.216 116.628 114.554 -0.237 0.000 2.930 194 T HA 0.594 4.943 4.350 -0.000 0.000 0.313 194 T C -0.806 173.784 174.700 -0.184 0.000 1.019 194 T CA -0.422 61.571 62.100 -0.177 0.000 1.004 194 T CB 0.966 69.790 68.868 -0.075 0.000 0.987 194 T HN 0.727 nan 8.240 nan 0.000 0.456 195 V N 4.192 123.958 119.914 -0.246 0.000 2.834 195 V HA 0.662 4.782 4.120 -0.000 0.000 0.313 195 V C -2.227 173.794 176.094 -0.121 0.000 1.060 195 V CA -2.665 59.499 62.300 -0.226 0.000 0.989 195 V CB 1.763 33.292 31.823 -0.490 0.000 1.041 195 V HN 0.742 nan 8.190 nan 0.000 0.459 196 P HA 0.104 nan 4.420 nan 0.000 0.267 196 P C 0.594 177.886 177.300 -0.012 0.000 1.205 196 P CA 0.224 63.311 63.100 -0.022 0.000 0.765 196 P CB 1.068 32.770 31.700 0.004 0.000 0.828 197 S N 2.727 118.418 115.700 -0.016 0.000 2.380 197 S HA -0.194 4.276 4.470 -0.000 0.000 0.229 197 S C 1.970 176.581 174.600 0.018 0.000 1.043 197 S CA 2.109 60.306 58.200 -0.005 0.000 1.038 197 S CB -1.091 62.105 63.200 -0.007 0.000 0.872 197 S HN 0.631 nan 8.310 nan 0.000 0.456 198 S N 1.913 117.625 115.700 0.019 0.000 2.402 198 S HA -0.099 4.370 4.470 -0.000 0.000 0.233 198 S C 1.815 176.441 174.600 0.045 0.000 1.030 198 S CA 1.335 59.551 58.200 0.027 0.000 1.003 198 S CB -0.451 62.762 63.200 0.021 0.000 0.813 198 S HN 0.484 nan 8.310 nan 0.000 0.477 199 S N 1.199 116.939 115.700 0.067 0.000 2.558 199 S HA 0.294 4.763 4.470 -0.000 0.000 0.217 199 S C 1.556 176.241 174.600 0.143 0.000 0.975 199 S CA -0.061 58.202 58.200 0.105 0.000 0.912 199 S CB -0.294 62.995 63.200 0.149 0.000 0.776 199 S HN 0.388 nan 8.310 nan 0.000 0.526 200 L N 0.787 122.087 121.223 0.128 0.000 2.043 200 L HA -0.122 4.218 4.340 -0.000 0.000 0.212 200 L C 2.064 178.994 176.870 0.099 0.000 1.075 200 L CA 1.489 56.415 54.840 0.142 0.000 0.752 200 L CB -0.918 41.194 42.059 0.088 0.000 0.891 200 L HN 0.423 nan 8.230 nan 0.000 0.432 201 G N -1.640 107.197 108.800 0.062 0.000 3.814 201 G HA2 0.251 4.211 3.960 -0.000 0.000 0.293 201 G HA3 0.251 4.211 3.960 -0.000 0.000 0.293 201 G C 0.636 175.552 174.900 0.026 0.000 1.243 201 G CA 0.154 45.278 45.100 0.039 0.000 1.053 201 G HN 0.310 nan 8.290 nan 0.000 0.562 202 T N -1.861 112.709 114.554 0.026 0.000 3.131 202 T HA 0.277 4.627 4.350 -0.000 0.000 0.283 202 T C 0.028 174.718 174.700 -0.016 0.000 0.906 202 T CA -0.051 62.056 62.100 0.011 0.000 0.882 202 T CB 0.921 69.802 68.868 0.021 0.000 1.208 202 T HN 0.164 nan 8.240 nan 0.000 0.561 203 Q N 1.156 120.936 119.800 -0.034 0.000 2.617 203 Q HA 0.343 4.683 4.340 -0.000 0.000 0.270 203 Q C -1.571 174.273 176.000 -0.260 0.000 0.967 203 Q CA -0.155 55.553 55.803 -0.158 0.000 0.887 203 Q CB 2.062 30.647 28.738 -0.254 0.000 1.516 203 Q HN 0.223 nan 8.270 nan 0.000 0.395 204 T N 1.994 116.371 114.554 -0.295 0.000 2.889 204 T HA 0.568 4.918 4.350 -0.000 0.000 0.291 204 T C -0.618 173.805 174.700 -0.462 0.000 0.995 204 T CA -0.061 61.907 62.100 -0.220 0.000 1.092 204 T CB 0.285 69.097 68.868 -0.094 0.000 0.954 204 T HN 0.223 nan 8.240 nan 0.000 0.506 205 Y N 1.747 122.120 120.300 0.121 0.000 2.328 205 Y HA 0.557 5.107 4.550 -0.000 0.000 0.336 205 Y C 0.059 176.121 175.900 0.269 0.000 0.960 205 Y CA -1.198 57.026 58.100 0.207 0.000 1.134 205 Y CB 1.004 39.575 38.460 0.185 0.000 1.166 205 Y HN 0.474 nan 8.280 nan 0.000 0.464 206 I N 4.215 125.000 120.570 0.358 0.000 2.418 206 I HA 0.340 4.510 4.170 -0.000 0.000 0.287 206 I C -0.541 175.498 176.117 -0.129 0.000 1.008 206 I CA -0.905 60.484 61.300 0.148 0.000 1.104 206 I CB 1.090 39.111 38.000 0.035 0.000 1.264 206 I HN 0.616 nan 8.210 nan 0.000 0.438 207 c N 3.064 121.363 118.600 -0.503 0.000 2.388 207 c HA 0.516 5.086 4.570 -0.000 0.000 0.362 207 c C -0.004 173.768 174.090 -0.530 0.000 1.266 207 c CA -0.677 54.988 56.329 -1.106 0.000 2.028 207 c CB -0.481 41.259 42.510 -1.283 0.000 2.440 207 c HN 0.824 nan 8.230 nan 0.000 0.547 208 N N 2.067 120.484 118.700 -0.472 0.000 2.564 208 N HA 0.445 5.185 4.740 -0.000 0.000 0.248 208 N C -1.113 174.253 175.510 -0.239 0.000 0.986 208 N CA -0.442 52.447 53.050 -0.268 0.000 0.921 208 N CB 1.670 40.037 38.487 -0.200 0.000 1.136 208 N HN 0.619 nan 8.380 nan 0.000 0.509 209 V N 2.558 122.351 119.914 -0.202 0.000 2.385 209 V HA 0.159 4.279 4.120 -0.000 0.000 0.269 209 V C 0.107 176.124 176.094 -0.128 0.000 1.043 209 V CA -0.544 61.652 62.300 -0.174 0.000 0.906 209 V CB 0.664 32.379 31.823 -0.179 0.000 0.995 209 V HN 0.689 nan 8.190 nan 0.000 0.467 210 N N 3.297 121.931 118.700 -0.110 0.000 2.511 210 N HA 0.296 5.036 4.740 -0.000 0.000 0.249 210 N C -0.800 174.685 175.510 -0.041 0.000 0.971 210 N CA -0.627 52.377 53.050 -0.076 0.000 0.938 210 N CB 0.472 38.914 38.487 -0.074 0.000 1.131 210 N HN 0.824 nan 8.380 nan 0.000 0.505 211 H N 3.061 122.041 119.070 -0.150 0.000 2.691 211 H HA 0.285 4.841 4.556 -0.000 0.000 0.281 211 H C 0.335 175.610 175.328 -0.088 0.000 1.121 211 H CA -0.474 55.484 56.048 -0.150 0.000 1.254 211 H CB 0.842 30.481 29.762 -0.205 0.000 1.390 211 H HN 0.462 nan 8.280 nan 0.000 0.491 212 K N 4.058 124.318 120.400 -0.232 0.000 2.063 212 K HA -0.060 4.260 4.320 -0.000 0.000 0.208 212 K C -0.915 175.496 176.600 -0.314 0.000 1.048 212 K CA 1.290 57.438 56.287 -0.231 0.000 0.928 212 K CB -1.112 31.301 32.500 -0.144 0.000 0.713 212 K HN 0.525 nan 8.250 nan 0.000 0.442 213 P HA -0.125 nan 4.420 nan 0.000 0.227 213 P C -0.017 177.127 177.300 -0.261 0.000 1.145 213 P CA 1.376 64.275 63.100 -0.334 0.000 0.769 213 P CB 0.016 31.535 31.700 -0.302 0.000 0.769 214 S N -3.124 112.393 115.700 -0.305 0.000 2.960 214 S HA 0.077 4.547 4.470 -0.000 0.000 0.256 214 S C 0.168 174.718 174.600 -0.082 0.000 1.017 214 S CA -0.466 57.670 58.200 -0.107 0.000 1.144 214 S CB -1.709 61.498 63.200 0.013 0.000 1.109 214 S HN 0.227 nan 8.310 nan 0.000 0.638 215 N N 1.150 119.774 118.700 -0.125 0.000 2.823 215 N HA -0.184 4.556 4.740 -0.000 0.000 0.287 215 N C -0.850 174.627 175.510 -0.056 0.000 1.007 215 N CA 0.897 53.892 53.050 -0.092 0.000 0.840 215 N CB -1.660 36.784 38.487 -0.071 0.000 0.944 215 N HN 0.302 nan 8.380 nan 0.000 0.590 216 T N 1.247 115.774 114.554 -0.045 0.000 2.749 216 T HA 0.342 4.691 4.350 -0.000 0.000 0.287 216 T C 0.152 174.830 174.700 -0.036 0.000 0.970 216 T CA -0.668 61.421 62.100 -0.018 0.000 0.980 216 T CB 1.188 70.074 68.868 0.030 0.000 0.924 216 T HN 0.276 nan 8.240 nan 0.000 0.456 217 K N 1.795 122.167 120.400 -0.046 0.000 2.316 217 K HA 0.792 5.112 4.320 -0.000 0.000 0.251 217 K C -1.276 175.285 176.600 -0.065 0.000 0.934 217 K CA -0.994 55.257 56.287 -0.061 0.000 0.802 217 K CB 2.618 35.083 32.500 -0.058 0.000 1.171 217 K HN 0.391 nan 8.250 nan 0.000 0.426 218 V N 1.561 121.424 119.914 -0.085 0.000 2.817 218 V HA 0.340 4.460 4.120 -0.000 0.000 0.303 218 V C -1.976 174.055 176.094 -0.106 0.000 1.151 218 V CA -0.665 61.583 62.300 -0.087 0.000 0.929 218 V CB 2.007 33.774 31.823 -0.094 0.000 1.030 218 V HN 0.743 nan 8.190 nan 0.000 0.427 219 D N 5.676 126.023 120.400 -0.088 0.000 2.217 219 D HA 0.493 5.133 4.640 -0.000 0.000 0.243 219 D C -0.778 175.476 176.300 -0.076 0.000 1.054 219 D CA -0.385 53.556 54.000 -0.098 0.000 0.838 219 D CB 2.309 43.065 40.800 -0.074 0.000 1.162 219 D HN 0.505 nan 8.370 nan 0.000 0.472 220 K N 1.563 121.912 120.400 -0.084 0.000 2.426 220 K HA 0.310 4.630 4.320 -0.000 0.000 0.251 220 K C -0.636 175.975 176.600 0.017 0.000 0.941 220 K CA -0.734 55.535 56.287 -0.029 0.000 0.808 220 K CB 2.702 35.190 32.500 -0.020 0.000 1.265 220 K HN 0.201 nan 8.250 nan 0.000 0.432 221 K N 1.904 122.336 120.400 0.054 0.000 2.211 221 K HA 0.311 4.631 4.320 -0.000 0.000 0.275 221 K C -0.526 176.161 176.600 0.144 0.000 1.024 221 K CA -0.629 55.717 56.287 0.098 0.000 0.887 221 K CB 1.476 34.017 32.500 0.069 0.000 1.084 221 K HN 0.186 nan 8.250 nan 0.000 0.463 222 V N 2.118 122.167 119.914 0.225 0.000 2.293 222 V HA 0.303 4.423 4.120 -0.000 0.000 0.275 222 V C 0.172 176.391 176.094 0.208 0.000 1.021 222 V CA -0.731 61.710 62.300 0.235 0.000 0.815 222 V CB 0.664 32.683 31.823 0.327 0.000 1.025 222 V HN 0.859 nan 8.190 nan 0.000 0.448 223 E N 5.113 125.401 120.200 0.145 0.000 2.195 223 E HA 0.739 5.089 4.350 -0.000 0.000 0.271 223 E C -2.572 174.083 176.600 0.093 0.000 0.923 223 E CA -2.458 54.013 56.400 0.119 0.000 0.790 223 E CB 1.072 30.825 29.700 0.090 0.000 1.155 223 E HN 0.619 nan 8.360 nan 0.000 0.402 224 P HA -0.241 nan 4.420 nan 0.000 0.273 224 P C 0.615 177.941 177.300 0.042 0.000 1.159 224 P CA 1.435 64.570 63.100 0.057 0.000 0.756 224 P CB 0.381 32.114 31.700 0.056 0.000 0.753 225 K N 0.320 120.739 120.400 0.031 0.000 2.443 225 K HA -0.239 4.081 4.320 -0.000 0.000 0.175 225 K C 0.697 177.309 176.600 0.020 0.000 1.379 225 K CA 1.753 58.053 56.287 0.022 0.000 0.413 225 K CB -1.795 30.717 32.500 0.020 0.000 0.695 225 K HN 0.551 nan 8.250 nan 0.000 0.754 226 S N -2.638 113.072 115.700 0.017 0.000 6.977 226 S HA 0.002 4.472 4.470 -0.000 0.000 0.096 226 S C -1.003 173.601 174.600 0.006 0.000 1.510 226 S CA 0.257 58.465 58.200 0.013 0.000 0.924 226 S CB -0.644 62.560 63.200 0.007 0.000 1.182 226 S HN 0.758 nan 8.310 nan 0.000 0.535 227 C N 3.461 122.761 119.300 -0.000 0.000 2.657 227 C HA 0.648 5.108 4.460 -0.000 0.000 0.420 227 C C 0.005 174.994 174.990 -0.001 0.000 1.323 227 C CA 1.099 60.114 59.018 -0.004 0.000 1.894 227 C CB -0.366 27.369 27.740 -0.008 0.000 2.681 227 C HN 0.728 nan 8.230 nan 0.000 0.613 228 D N 0.000 120.398 120.400 -0.003 0.000 6.856 228 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 228 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 228 D CB 0.000 40.802 40.800 0.003 0.000 0.688 228 D HN 0.000 nan 8.370 nan 0.000 0.683