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 1u9y_1_C DATA FIRST_RESID 1 DATA SEQUENCE MIVVSGSQSQ NLAFKVAKLL NTKLTRVEYK RFPDNEIYVR IVDEINDDEA DATA SEQUENCE VIINTQKNQN DAIVETILLC DALRDEGVKK ITLVAPYLAY ARQDKKFNPG DATA SEQUENCE EAISIRALAK IYSNIVDKLI TINPHETHIK DFFTIPFIYG DAVPKLAEYV DATA SEQUENCE KDKLNDPIVL APDKGALEFA KTASKILNAE YDYLEXXXXX XXXXXIAPKT DATA SEQUENCE LDAKDRDVFI VDDIISTGGT MATAVKLLKE QGAKKIIAAC VHPVLIGDAL DATA SEQUENCE NKLYSAGVEE VVGTDTYLSE VSKVSVAEVI VDLL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.296 176.300 -0.007 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.013 0.000 1.302 2 I N 0.097 120.666 120.570 -0.002 0.000 2.532 2 I HA 0.693 4.863 4.170 -0.000 0.000 0.292 2 I C -0.490 175.627 176.117 0.000 0.000 1.014 2 I CA -0.920 60.380 61.300 0.001 0.000 1.340 2 I CB 1.188 39.192 38.000 0.005 0.000 1.422 2 I HN 0.428 nan 8.210 nan 0.000 0.528 3 V N 6.562 126.478 119.914 0.003 0.000 2.383 3 V HA 0.254 4.374 4.120 -0.000 0.000 0.275 3 V C 0.221 176.322 176.094 0.011 0.000 1.036 3 V CA -0.525 61.777 62.300 0.003 0.000 0.889 3 V CB 1.343 33.168 31.823 0.002 0.000 0.985 3 V HN 0.576 nan 8.190 nan 0.000 0.459 4 V N 4.597 124.515 119.914 0.007 0.000 2.347 4 V HA 0.303 4.423 4.120 -0.000 0.000 0.280 4 V C 0.435 176.533 176.094 0.007 0.000 1.021 4 V CA -0.302 62.003 62.300 0.009 0.000 0.847 4 V CB 1.636 33.464 31.823 0.008 0.000 0.990 4 V HN 0.907 nan 8.190 nan 0.000 0.444 5 S N 3.752 119.458 115.700 0.009 0.000 2.531 5 S HA 0.474 4.944 4.470 -0.000 0.000 0.279 5 S C 0.671 175.257 174.600 -0.024 0.000 1.305 5 S CA -0.181 58.018 58.200 -0.001 0.000 1.058 5 S CB 1.157 64.361 63.200 0.005 0.000 0.899 5 S HN 0.981 nan 8.310 nan 0.000 0.493 6 G N 1.109 109.883 108.800 -0.043 0.000 2.477 6 G HA2 0.371 4.331 3.960 -0.000 0.000 0.304 6 G HA3 0.371 4.331 3.960 -0.000 0.000 0.304 6 G C 0.955 175.759 174.900 -0.161 0.000 1.175 6 G CA -0.452 44.602 45.100 -0.078 0.000 0.907 6 G HN 0.727 nan 8.290 nan 0.000 0.509 7 S N -0.544 114.962 115.700 -0.324 0.000 2.474 7 S HA -0.127 4.343 4.470 -0.000 0.000 0.235 7 S C 1.578 175.982 174.600 -0.327 0.000 0.997 7 S CA 1.152 59.034 58.200 -0.531 0.000 0.949 7 S CB -0.080 62.271 63.200 -1.414 0.000 0.766 7 S HN 0.653 nan 8.310 nan 0.000 0.517 8 Q N 0.289 119.958 119.800 -0.218 0.000 2.319 8 Q HA 0.303 4.643 4.340 -0.000 0.000 0.202 8 Q C 0.152 176.093 176.000 -0.099 0.000 0.896 8 Q CA 0.155 55.868 55.803 -0.149 0.000 0.942 8 Q CB 0.489 29.154 28.738 -0.122 0.000 1.083 8 Q HN 0.459 nan 8.270 nan 0.000 0.510 9 S N 0.409 116.063 115.700 -0.077 0.000 2.740 9 S HA 0.159 4.629 4.470 -0.000 0.000 0.244 9 S C 0.573 175.162 174.600 -0.018 0.000 1.101 9 S CA -0.269 57.910 58.200 -0.036 0.000 1.123 9 S CB 0.506 63.696 63.200 -0.016 0.000 1.012 9 S HN 0.252 nan 8.310 nan 0.000 0.491 10 Q N 1.724 121.504 119.800 -0.034 0.000 2.124 10 Q HA -0.100 4.240 4.340 -0.000 0.000 0.202 10 Q C 2.124 178.149 176.000 0.042 0.000 0.977 10 Q CA 1.084 56.880 55.803 -0.012 0.000 0.850 10 Q CB -0.092 28.619 28.738 -0.045 0.000 0.901 10 Q HN 0.580 nan 8.270 nan 0.000 0.429 11 N N 0.450 119.175 118.700 0.041 0.000 2.207 11 N HA -0.128 4.612 4.740 -0.000 0.000 0.182 11 N C 1.867 177.476 175.510 0.165 0.000 1.020 11 N CA 0.462 53.579 53.050 0.112 0.000 0.858 11 N CB 0.143 38.669 38.487 0.065 0.000 0.991 11 N HN 0.147 nan 8.380 nan 0.000 0.427 12 L N 1.769 123.041 121.223 0.082 0.000 2.046 12 L HA 0.020 4.360 4.340 -0.000 0.000 0.208 12 L C 2.394 179.294 176.870 0.050 0.000 1.077 12 L CA 1.700 56.574 54.840 0.056 0.000 0.747 12 L CB -0.976 41.100 42.059 0.029 0.000 0.896 12 L HN 0.181 nan 8.230 nan 0.000 0.432 13 A N -0.959 121.898 122.820 0.061 0.000 1.933 13 A HA -0.258 4.062 4.320 -0.000 0.000 0.218 13 A C 2.249 179.881 177.584 0.080 0.000 1.175 13 A CA 1.771 53.839 52.037 0.051 0.000 0.628 13 A CB -1.125 17.903 19.000 0.046 0.000 0.814 13 A HN 0.564 nan 8.150 nan 0.000 0.444 14 F N 0.790 120.730 119.950 -0.017 0.000 2.102 14 F HA -0.115 4.412 4.527 -0.000 0.000 0.298 14 F C 2.056 177.849 175.800 -0.011 0.000 1.105 14 F CA 2.108 60.100 58.000 -0.013 0.000 1.239 14 F CB -0.315 38.678 39.000 -0.013 0.000 0.991 14 F HN 0.103 nan 8.300 nan 0.000 0.474 15 K N 0.043 120.302 120.400 -0.235 0.000 2.097 15 K HA -0.125 4.195 4.320 -0.000 0.000 0.206 15 K C 2.071 178.527 176.600 -0.239 0.000 1.049 15 K CA 1.566 57.657 56.287 -0.327 0.000 0.933 15 K CB -0.497 31.950 32.500 -0.088 0.000 0.717 15 K HN 0.233 nan 8.250 nan 0.000 0.442 16 V N 1.197 121.031 119.914 -0.134 0.000 2.307 16 V HA -0.232 3.888 4.120 -0.000 0.000 0.245 16 V C 2.334 178.360 176.094 -0.113 0.000 1.045 16 V CA 1.984 64.225 62.300 -0.098 0.000 1.024 16 V CB -0.604 31.186 31.823 -0.054 0.000 0.651 16 V HN 0.349 nan 8.190 nan 0.000 0.449 17 A N -0.448 122.304 122.820 -0.114 0.000 1.908 17 A HA -0.297 4.023 4.320 -0.000 0.000 0.218 17 A C 2.338 179.837 177.584 -0.140 0.000 1.181 17 A CA 2.319 54.298 52.037 -0.096 0.000 0.627 17 A CB -0.516 18.454 19.000 -0.050 0.000 0.818 17 A HN 0.512 nan 8.150 nan 0.000 0.445 18 K N -0.512 119.732 120.400 -0.259 0.000 2.057 18 K HA -0.060 4.260 4.320 -0.000 0.000 0.207 18 K C 1.898 178.398 176.600 -0.167 0.000 1.049 18 K CA 1.365 57.491 56.287 -0.269 0.000 0.931 18 K CB -0.288 31.926 32.500 -0.477 0.000 0.714 18 K HN 0.509 nan 8.250 nan 0.000 0.440 19 L N 0.682 121.812 121.223 -0.154 0.000 2.093 19 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 19 L C 2.051 178.875 176.870 -0.076 0.000 1.085 19 L CA 0.897 55.676 54.840 -0.101 0.000 0.755 19 L CB -0.201 41.805 42.059 -0.089 0.000 0.904 19 L HN 0.207 nan 8.230 nan 0.000 0.435 20 L N -0.180 120.998 121.223 -0.074 0.000 2.610 20 L HA -0.025 4.315 4.340 -0.000 0.000 0.232 20 L C 0.628 177.469 176.870 -0.048 0.000 1.149 20 L CA -0.037 54.770 54.840 -0.054 0.000 0.872 20 L CB -0.615 41.415 42.059 -0.048 0.000 0.992 20 L HN 0.428 nan 8.230 nan 0.000 0.447 21 N N 0.564 119.229 118.700 -0.058 0.000 2.716 21 N HA -0.173 4.567 4.740 -0.000 0.000 0.250 21 N C -0.475 175.015 175.510 -0.033 0.000 1.033 21 N CA 0.932 53.954 53.050 -0.046 0.000 0.727 21 N CB -0.886 37.580 38.487 -0.035 0.000 0.950 21 N HN 0.181 nan 8.380 nan 0.000 0.541 22 T N 0.553 115.086 114.554 -0.035 0.000 2.885 22 T HA 0.277 4.627 4.350 -0.000 0.000 0.285 22 T C 0.049 174.744 174.700 -0.007 0.000 1.019 22 T CA -0.787 61.302 62.100 -0.019 0.000 1.010 22 T CB 1.632 70.489 68.868 -0.018 0.000 1.022 22 T HN 0.266 nan 8.240 nan 0.000 0.466 23 K N 2.239 122.642 120.400 0.005 0.000 2.379 23 K HA 0.237 4.557 4.320 -0.000 0.000 0.284 23 K C -0.410 176.208 176.600 0.029 0.000 1.044 23 K CA -0.586 55.714 56.287 0.021 0.000 0.974 23 K CB 0.234 32.746 32.500 0.019 0.000 0.962 23 K HN 0.336 nan 8.250 nan 0.000 0.474 24 L N 5.032 126.287 121.223 0.053 0.000 2.369 24 L HA 0.116 4.456 4.340 -0.000 0.000 0.279 24 L C -0.479 176.421 176.870 0.050 0.000 1.108 24 L CA 0.619 55.498 54.840 0.065 0.000 0.852 24 L CB 0.782 42.918 42.059 0.128 0.000 1.169 24 L HN 0.632 nan 8.230 nan 0.000 0.452 25 T N 4.833 119.409 114.554 0.036 0.000 2.902 25 T HA 0.096 4.446 4.350 -0.000 0.000 0.301 25 T C 0.249 174.967 174.700 0.030 0.000 1.012 25 T CA -0.103 62.014 62.100 0.028 0.000 1.151 25 T CB 0.079 68.960 68.868 0.021 0.000 0.946 25 T HN 0.494 nan 8.240 nan 0.000 0.542 26 R N 3.283 123.799 120.500 0.027 0.000 2.296 26 R HA 0.329 4.669 4.340 -0.000 0.000 0.323 26 R C -1.295 175.020 176.300 0.026 0.000 1.067 26 R CA -0.098 56.018 56.100 0.027 0.000 0.946 26 R CB -0.036 30.279 30.300 0.025 0.000 0.991 26 R HN 0.404 nan 8.270 nan 0.000 0.448 27 V N 4.992 124.924 119.914 0.029 0.000 2.378 27 V HA 0.267 4.387 4.120 -0.000 0.000 0.288 27 V C 0.060 176.186 176.094 0.054 0.000 1.016 27 V CA -0.812 61.507 62.300 0.030 0.000 0.840 27 V CB 1.348 33.185 31.823 0.025 0.000 0.994 27 V HN 0.793 nan 8.190 nan 0.000 0.431 28 E N 3.491 123.721 120.200 0.050 0.000 2.316 28 E HA 0.314 4.664 4.350 -0.000 0.000 0.275 28 E C -1.661 175.011 176.600 0.120 0.000 1.029 28 E CA -0.280 56.173 56.400 0.088 0.000 0.871 28 E CB 0.841 30.607 29.700 0.109 0.000 1.022 28 E HN 0.646 nan 8.360 nan 0.000 0.418 29 Y N 4.842 125.152 120.300 0.018 0.000 2.421 29 Y HA 0.358 4.908 4.550 -0.000 0.000 0.339 29 Y C -1.135 174.783 175.900 0.030 0.000 0.996 29 Y CA -0.596 57.510 58.100 0.011 0.000 1.046 29 Y CB 0.923 39.377 38.460 -0.009 0.000 1.226 29 Y HN 0.539 nan 8.280 nan 0.000 0.445 30 K N 3.994 123.987 120.400 -0.679 0.000 2.614 30 K HA 0.660 4.980 4.320 -0.000 0.000 0.293 30 K C -1.751 174.467 176.600 -0.635 0.000 1.045 30 K CA -1.338 54.613 56.287 -0.559 0.000 0.880 30 K CB 1.606 33.934 32.500 -0.286 0.000 1.552 30 K HN 0.493 nan 8.250 nan 0.000 0.404 31 R N 0.778 121.026 120.500 -0.419 0.000 2.599 31 R HA 0.432 4.772 4.340 -0.000 0.000 0.295 31 R C -0.739 175.412 176.300 -0.248 0.000 0.963 31 R CA -0.689 55.242 56.100 -0.281 0.000 0.883 31 R CB 0.829 31.051 30.300 -0.129 0.000 1.171 31 R HN 0.474 nan 8.270 nan 0.000 0.450 32 F N 2.266 122.176 119.950 -0.066 0.000 2.390 32 F HA 0.188 4.715 4.527 -0.000 0.000 0.307 32 F C -0.739 175.033 175.800 -0.047 0.000 1.227 32 F CA -1.472 56.489 58.000 -0.066 0.000 1.179 32 F CB 0.126 39.098 39.000 -0.046 0.000 1.280 32 F HN 0.363 nan 8.300 nan 0.000 0.548 33 P HA -0.161 nan 4.420 nan 0.000 0.218 33 P C 0.946 178.293 177.300 0.079 0.000 1.148 33 P CA 1.395 64.546 63.100 0.085 0.000 0.822 33 P CB 0.120 31.857 31.700 0.062 0.000 0.784 34 D N -1.446 119.017 120.400 0.106 0.000 2.133 34 D HA -0.177 4.463 4.640 -0.000 0.000 0.195 34 D C 1.035 177.381 176.300 0.077 0.000 0.997 34 D CA 1.444 55.487 54.000 0.072 0.000 0.840 34 D CB -0.464 40.374 40.800 0.063 0.000 0.947 34 D HN 0.117 nan 8.370 nan 0.000 0.452 35 N N -0.653 118.112 118.700 0.109 0.000 3.059 35 N HA -0.163 4.577 4.740 -0.000 0.000 0.219 35 N C -0.947 174.628 175.510 0.108 0.000 0.949 35 N CA 0.392 53.491 53.050 0.082 0.000 1.007 35 N CB -1.121 37.402 38.487 0.059 0.000 1.059 35 N HN 0.157 nan 8.380 nan 0.000 0.546 36 E N 0.709 121.019 120.200 0.182 0.000 2.383 36 E HA 0.246 4.596 4.350 -0.000 0.000 0.264 36 E C 0.356 177.099 176.600 0.238 0.000 1.050 36 E CA -0.277 56.254 56.400 0.218 0.000 0.896 36 E CB 0.893 30.741 29.700 0.247 0.000 0.982 36 E HN 0.261 nan 8.360 nan 0.000 0.424 37 I N 2.690 123.361 120.570 0.169 0.000 2.529 37 I HA 0.014 4.184 4.170 -0.000 0.000 0.284 37 I C -0.415 175.780 176.117 0.129 0.000 1.082 37 I CA 0.047 61.391 61.300 0.073 0.000 1.406 37 I CB 0.228 38.305 38.000 0.127 0.000 1.405 37 I HN 0.454 nan 8.210 nan 0.000 0.548 38 Y N 7.194 127.353 120.300 -0.235 0.000 2.338 38 Y HA 0.597 5.147 4.550 -0.000 0.000 0.333 38 Y C -0.759 175.050 175.900 -0.150 0.000 0.968 38 Y CA -0.875 57.098 58.100 -0.211 0.000 1.123 38 Y CB 1.259 39.344 38.460 -0.626 0.000 1.165 38 Y HN 0.301 nan 8.280 nan 0.000 0.452 39 V N 4.016 123.558 119.914 -0.619 0.000 2.960 39 V HA 0.789 4.909 4.120 -0.000 0.000 0.315 39 V C -1.038 174.670 176.094 -0.644 0.000 1.087 39 V CA -1.166 60.879 62.300 -0.425 0.000 0.982 39 V CB 2.061 33.817 31.823 -0.111 0.000 1.039 39 V HN 0.874 nan 8.190 nan 0.000 0.437 40 R N 2.754 123.060 120.500 -0.324 0.000 2.572 40 R HA 0.439 4.779 4.340 -0.000 0.000 0.273 40 R C -1.778 174.484 176.300 -0.063 0.000 1.168 40 R CA -0.701 55.274 56.100 -0.209 0.000 1.021 40 R CB 1.469 31.659 30.300 -0.183 0.000 1.249 40 R HN 0.791 nan 8.270 nan 0.000 0.423 41 I N 6.219 126.765 120.570 -0.039 0.000 2.389 41 I HA 0.014 4.183 4.170 -0.000 0.000 0.295 41 I C 1.514 177.635 176.117 0.007 0.000 1.117 41 I CA 0.179 61.475 61.300 -0.008 0.000 1.317 41 I CB 0.638 38.635 38.000 -0.004 0.000 1.431 41 I HN 0.534 nan 8.210 nan 0.000 0.521 42 V N 5.199 125.123 119.914 0.017 0.000 2.255 42 V HA -0.137 3.983 4.120 -0.000 0.000 0.243 42 V C 0.921 177.028 176.094 0.022 0.000 1.038 42 V CA 1.227 63.543 62.300 0.025 0.000 1.008 42 V CB -0.396 31.445 31.823 0.031 0.000 0.645 42 V HN 0.639 nan 8.190 nan 0.000 0.449 43 D N 0.887 121.299 120.400 0.020 0.000 2.419 43 D HA 0.083 4.723 4.640 -0.000 0.000 0.236 43 D C 0.298 176.607 176.300 0.016 0.000 1.165 43 D CA 0.286 54.297 54.000 0.018 0.000 0.882 43 D CB 0.323 41.134 40.800 0.018 0.000 1.201 43 D HN 0.450 nan 8.370 nan 0.000 0.443 44 E N 0.601 120.811 120.200 0.015 0.000 2.313 44 E HA 0.269 4.619 4.350 -0.000 0.000 0.276 44 E C -0.114 176.493 176.600 0.012 0.000 1.031 44 E CA -0.218 56.190 56.400 0.014 0.000 0.857 44 E CB 1.198 30.906 29.700 0.013 0.000 1.040 44 E HN 0.286 nan 8.360 nan 0.000 0.408 45 I N 3.944 124.521 120.570 0.011 0.000 2.328 45 I HA 0.079 4.249 4.170 -0.000 0.000 0.287 45 I C 0.855 176.977 176.117 0.009 0.000 1.012 45 I CA -0.349 60.957 61.300 0.010 0.000 1.195 45 I CB 0.680 38.686 38.000 0.010 0.000 1.350 45 I HN 0.469 nan 8.210 nan 0.000 0.464 46 N N 3.494 122.199 118.700 0.008 0.000 2.414 46 N HA -0.015 4.725 4.740 -0.000 0.000 0.189 46 N C 0.537 176.051 175.510 0.007 0.000 1.039 46 N CA 0.235 53.289 53.050 0.008 0.000 0.889 46 N CB -0.036 38.455 38.487 0.007 0.000 1.085 46 N HN 0.549 nan 8.380 nan 0.000 0.442 47 D N 2.027 122.431 120.400 0.006 0.000 2.474 47 D HA -0.091 4.549 4.640 -0.000 0.000 0.232 47 D C -0.143 176.160 176.300 0.006 0.000 1.177 47 D CA 0.490 54.493 54.000 0.005 0.000 0.876 47 D CB 0.568 41.370 40.800 0.003 0.000 1.208 47 D HN 0.270 nan 8.370 nan 0.000 0.464 48 D N 0.867 121.270 120.400 0.005 0.000 2.538 48 D HA 0.125 4.765 4.640 -0.000 0.000 0.231 48 D C -0.417 175.887 176.300 0.007 0.000 1.229 48 D CA -0.229 53.775 54.000 0.007 0.000 0.828 48 D CB -0.114 40.691 40.800 0.008 0.000 1.035 48 D HN 0.304 nan 8.370 nan 0.000 0.495 49 E N 0.194 120.396 120.200 0.005 0.000 2.265 49 E HA 0.640 4.990 4.350 -0.000 0.000 0.262 49 E C -1.334 175.267 176.600 0.001 0.000 0.889 49 E CA -0.751 55.651 56.400 0.003 0.000 0.789 49 E CB 2.096 31.796 29.700 -0.000 0.000 1.221 49 E HN 0.258 nan 8.360 nan 0.000 0.414 50 A N 2.381 125.203 122.820 0.003 0.000 2.384 50 A HA 0.769 5.089 4.320 -0.000 0.000 0.312 50 A C -0.924 176.659 177.584 -0.002 0.000 1.113 50 A CA -0.607 51.431 52.037 0.002 0.000 0.779 50 A CB 1.535 20.539 19.000 0.006 0.000 1.307 50 A HN 0.337 nan 8.150 nan 0.000 0.436 51 V N 2.412 122.323 119.914 -0.005 0.000 2.443 51 V HA 0.321 4.441 4.120 -0.000 0.000 0.293 51 V C -0.497 175.592 176.094 -0.008 0.000 1.021 51 V CA -0.093 62.200 62.300 -0.012 0.000 0.848 51 V CB 1.146 32.957 31.823 -0.020 0.000 0.998 51 V HN 0.718 nan 8.190 nan 0.000 0.424 52 I N 5.869 126.435 120.570 -0.007 0.000 2.342 52 I HA 0.411 4.581 4.170 -0.000 0.000 0.291 52 I C -0.310 175.799 176.117 -0.013 0.000 1.010 52 I CA -0.117 61.181 61.300 -0.004 0.000 1.308 52 I CB 1.139 39.144 38.000 0.008 0.000 1.400 52 I HN 0.439 nan 8.210 nan 0.000 0.488 53 I N 6.383 126.947 120.570 -0.011 0.000 2.405 53 I HA 0.274 4.444 4.170 -0.000 0.000 0.280 53 I C -0.602 175.508 176.117 -0.012 0.000 1.027 53 I CA -0.270 61.022 61.300 -0.013 0.000 1.161 53 I CB 0.935 38.930 38.000 -0.009 0.000 1.300 53 I HN 0.533 nan 8.210 nan 0.000 0.463 54 N N 3.784 122.478 118.700 -0.009 0.000 2.571 54 N HA 0.190 4.930 4.740 -0.000 0.000 0.286 54 N C -0.576 174.942 175.510 0.013 0.000 1.138 54 N CA -0.160 52.885 53.050 -0.009 0.000 0.859 54 N CB 1.613 40.097 38.487 -0.006 0.000 1.414 54 N HN 0.397 nan 8.380 nan 0.000 0.529 55 T N 1.032 115.597 114.554 0.018 0.000 2.813 55 T HA 0.175 4.525 4.350 -0.000 0.000 0.297 55 T C 0.150 174.898 174.700 0.080 0.000 1.036 55 T CA 0.127 62.267 62.100 0.066 0.000 1.044 55 T CB 0.387 69.301 68.868 0.077 0.000 0.993 55 T HN 0.451 nan 8.240 nan 0.000 0.535 56 Q N 1.985 121.895 119.800 0.182 0.000 2.490 56 Q HA 0.222 4.562 4.340 -0.000 0.000 0.397 56 Q C 1.142 177.272 176.000 0.217 0.000 0.937 56 Q CA -0.374 55.549 55.803 0.199 0.000 1.108 56 Q CB 0.589 29.462 28.738 0.224 0.000 1.336 56 Q HN 0.649 nan 8.270 nan 0.000 0.410 57 K N 1.142 121.525 120.400 -0.030 0.000 2.026 57 K HA -0.065 4.255 4.320 -0.000 0.000 0.208 57 K C 0.218 176.763 176.600 -0.092 0.000 1.048 57 K CA 0.994 57.100 56.287 -0.302 0.000 0.929 57 K CB 0.335 32.355 32.500 -0.801 0.000 0.713 57 K HN 0.196 nan 8.250 nan 0.000 0.439 58 N N 2.221 120.886 118.700 -0.057 0.000 2.767 58 N HA 0.023 4.763 4.740 -0.000 0.000 0.238 58 N C 0.045 175.599 175.510 0.074 0.000 1.083 58 N CA 0.010 53.063 53.050 0.006 0.000 0.964 58 N CB 1.560 40.044 38.487 -0.004 0.000 1.252 58 N HN 0.213 nan 8.380 nan 0.000 0.512 59 Q N 1.217 121.085 119.800 0.113 0.000 1.978 59 Q HA -0.200 4.140 4.340 -0.000 0.000 0.211 59 Q C 1.183 177.326 176.000 0.238 0.000 1.013 59 Q CA 1.786 57.705 55.803 0.192 0.000 0.869 59 Q CB -0.162 28.665 28.738 0.149 0.000 0.953 59 Q HN 0.441 nan 8.270 nan 0.000 0.415 60 N N 0.381 119.220 118.700 0.231 0.000 2.289 60 N HA -0.127 4.613 4.740 -0.000 0.000 0.184 60 N C 1.000 176.587 175.510 0.129 0.000 1.016 60 N CA 1.279 54.436 53.050 0.178 0.000 0.872 60 N CB -0.285 38.290 38.487 0.146 0.000 0.973 60 N HN 0.278 nan 8.380 nan 0.000 0.433 61 D N 0.771 121.243 120.400 0.120 0.000 2.123 61 D HA 0.020 4.660 4.640 -0.000 0.000 0.200 61 D C 1.855 178.222 176.300 0.113 0.000 0.976 61 D CA 0.959 55.027 54.000 0.114 0.000 0.831 61 D CB -0.261 40.602 40.800 0.105 0.000 0.974 61 D HN 0.217 nan 8.370 nan 0.000 0.469 62 A N 0.608 123.494 122.820 0.109 0.000 1.933 62 A HA -0.118 4.202 4.320 -0.000 0.000 0.218 62 A C 2.338 180.005 177.584 0.137 0.000 1.175 62 A CA 0.837 52.938 52.037 0.106 0.000 0.628 62 A CB -0.640 18.427 19.000 0.112 0.000 0.814 62 A HN 0.189 nan 8.150 nan 0.000 0.444 63 I N -0.583 120.081 120.570 0.157 0.000 2.202 63 I HA -0.198 3.972 4.170 -0.000 0.000 0.242 63 I C 2.327 178.507 176.117 0.106 0.000 1.091 63 I CA 1.171 62.562 61.300 0.152 0.000 1.368 63 I CB -0.376 37.688 38.000 0.108 0.000 1.058 63 I HN 0.145 nan 8.210 nan 0.000 0.410 64 V N 0.738 120.706 119.914 0.090 0.000 2.358 64 V HA -0.271 3.849 4.120 -0.000 0.000 0.246 64 V C 2.493 178.643 176.094 0.093 0.000 1.047 64 V CA 2.036 64.383 62.300 0.078 0.000 1.035 64 V CB -0.672 31.197 31.823 0.077 0.000 0.658 64 V HN 0.496 nan 8.190 nan 0.000 0.452 65 E N 0.089 120.356 120.200 0.112 0.000 2.110 65 E HA -0.229 4.121 4.350 -0.000 0.000 0.193 65 E C 2.155 178.810 176.600 0.092 0.000 0.988 65 E CA 1.865 58.336 56.400 0.119 0.000 0.804 65 E CB -0.094 29.686 29.700 0.133 0.000 0.745 65 E HN 0.618 nan 8.360 nan 0.000 0.458 66 T N 1.165 115.779 114.554 0.100 0.000 2.777 66 T HA -0.098 4.252 4.350 -0.000 0.000 0.266 66 T C 1.902 176.661 174.700 0.099 0.000 1.040 66 T CA 1.258 63.421 62.100 0.105 0.000 1.141 66 T CB -0.170 68.791 68.868 0.156 0.000 0.868 66 T HN 0.186 nan 8.240 nan 0.000 0.444 67 I N 0.906 121.533 120.570 0.094 0.000 2.163 67 I HA -0.171 3.999 4.170 -0.000 0.000 0.243 67 I C 2.266 178.416 176.117 0.054 0.000 1.085 67 I CA 1.322 62.664 61.300 0.069 0.000 1.347 67 I CB -0.433 37.595 38.000 0.045 0.000 1.044 67 I HN 0.206 nan 8.210 nan 0.000 0.408 68 L N -0.010 121.245 121.223 0.053 0.000 2.046 68 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 68 L C 2.539 179.424 176.870 0.026 0.000 1.077 68 L CA 1.266 56.129 54.840 0.039 0.000 0.747 68 L CB -0.576 41.509 42.059 0.043 0.000 0.896 68 L HN 0.275 nan 8.230 nan 0.000 0.432 69 L N -1.021 120.222 121.223 0.033 0.000 2.083 69 L HA -0.242 4.098 4.340 -0.000 0.000 0.209 69 L C 2.736 179.621 176.870 0.026 0.000 1.083 69 L CA 1.045 55.898 54.840 0.023 0.000 0.752 69 L CB -0.555 41.523 42.059 0.030 0.000 0.899 69 L HN 0.400 nan 8.230 nan 0.000 0.433 70 C N -0.347 118.978 119.300 0.041 0.000 2.429 70 C HA -0.189 4.271 4.460 -0.000 0.000 0.277 70 C C 2.512 177.521 174.990 0.032 0.000 1.262 70 C CA 1.046 60.090 59.018 0.043 0.000 1.733 70 C CB -0.734 27.043 27.740 0.061 0.000 2.010 70 C HN 0.607 nan 8.230 nan 0.000 0.483 71 D N 0.736 121.154 120.400 0.030 0.000 2.117 71 D HA -0.112 4.528 4.640 -0.000 0.000 0.197 71 D C 2.142 178.451 176.300 0.016 0.000 0.987 71 D CA 1.590 55.604 54.000 0.023 0.000 0.829 71 D CB -0.097 40.717 40.800 0.022 0.000 0.961 71 D HN 0.393 nan 8.370 nan 0.000 0.460 72 A N -0.058 122.768 122.820 0.009 0.000 1.902 72 A HA -0.095 4.225 4.320 -0.000 0.000 0.217 72 A C 2.341 179.928 177.584 0.006 0.000 1.181 72 A CA 1.055 53.092 52.037 -0.000 0.000 0.623 72 A CB -0.785 18.204 19.000 -0.019 0.000 0.818 72 A HN 0.370 nan 8.150 nan 0.000 0.443 73 L N -1.190 120.039 121.223 0.010 0.000 2.027 73 L HA -0.143 4.197 4.340 -0.000 0.000 0.206 73 L C 2.864 179.743 176.870 0.015 0.000 1.074 73 L CA 0.911 55.758 54.840 0.013 0.000 0.745 73 L CB -0.455 41.613 42.059 0.016 0.000 0.898 73 L HN 0.243 nan 8.230 nan 0.000 0.433 74 R N 0.090 120.601 120.500 0.018 0.000 2.091 74 R HA -0.197 4.143 4.340 -0.000 0.000 0.238 74 R C 1.556 177.866 176.300 0.016 0.000 1.136 74 R CA 1.485 57.596 56.100 0.019 0.000 0.959 74 R CB -1.029 29.284 30.300 0.022 0.000 0.856 74 R HN 0.297 nan 8.270 nan 0.000 0.437 75 D N 0.588 120.997 120.400 0.015 0.000 2.390 75 D HA -0.101 4.539 4.640 -0.000 0.000 0.235 75 D C 0.702 177.010 176.300 0.014 0.000 1.040 75 D CA 0.567 54.576 54.000 0.015 0.000 0.923 75 D CB 0.111 40.920 40.800 0.015 0.000 0.886 75 D HN 0.288 nan 8.370 nan 0.000 0.532 76 E N -1.761 118.447 120.200 0.013 0.000 2.810 76 E HA 0.257 4.607 4.350 -0.000 0.000 0.214 76 E C 0.917 177.524 176.600 0.012 0.000 0.980 76 E CA 0.334 56.742 56.400 0.012 0.000 1.159 76 E CB 0.377 30.084 29.700 0.011 0.000 1.047 76 E HN 0.230 nan 8.360 nan 0.000 0.484 77 G N 0.542 109.349 108.800 0.012 0.000 2.254 77 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.225 77 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.225 77 G C 0.384 175.292 174.900 0.012 0.000 1.003 77 G CA 0.099 45.206 45.100 0.012 0.000 0.622 77 G HN 0.165 nan 8.290 nan 0.000 0.507 78 V N 1.610 121.532 119.914 0.013 0.000 2.539 78 V HA 0.163 4.283 4.120 -0.000 0.000 0.300 78 V C 1.658 177.761 176.094 0.015 0.000 1.019 78 V CA 1.606 63.914 62.300 0.013 0.000 1.160 78 V CB 1.104 32.935 31.823 0.014 0.000 0.901 78 V HN 0.407 nan 8.190 nan 0.000 0.481 79 K N 2.876 123.284 120.400 0.014 0.000 2.211 79 K HA 0.125 4.445 4.320 -0.000 0.000 0.201 79 K C 0.799 177.409 176.600 0.018 0.000 1.052 79 K CA 0.815 57.111 56.287 0.015 0.000 0.973 79 K CB 0.171 32.678 32.500 0.013 0.000 0.766 79 K HN 0.598 nan 8.250 nan 0.000 0.466 80 K N 0.889 121.299 120.400 0.015 0.000 2.426 80 K HA 0.386 4.706 4.320 -0.000 0.000 0.254 80 K C -1.359 175.250 176.600 0.015 0.000 0.936 80 K CA -0.322 55.975 56.287 0.016 0.000 0.801 80 K CB 0.992 33.499 32.500 0.011 0.000 1.139 80 K HN -0.100 nan 8.250 nan 0.000 0.424 81 I N 3.241 123.824 120.570 0.021 0.000 2.418 81 I HA 0.213 4.383 4.170 -0.000 0.000 0.287 81 I C -0.498 175.628 176.117 0.016 0.000 1.008 81 I CA -0.731 60.581 61.300 0.020 0.000 1.104 81 I CB 2.260 40.279 38.000 0.032 0.000 1.264 81 I HN 0.514 nan 8.210 nan 0.000 0.438 82 T N 6.930 121.484 114.554 0.000 0.000 2.771 82 T HA 0.440 4.790 4.350 -0.000 0.000 0.281 82 T C -0.550 174.135 174.700 -0.026 0.000 0.982 82 T CA -0.359 61.731 62.100 -0.017 0.000 0.978 82 T CB 1.373 70.222 68.868 -0.032 0.000 0.930 82 T HN 0.235 nan 8.240 nan 0.000 0.447 83 L N 5.538 126.735 121.223 -0.043 0.000 2.272 83 L HA 0.627 4.967 4.340 -0.000 0.000 0.289 83 L C -0.899 175.909 176.870 -0.103 0.000 1.032 83 L CA -0.388 54.416 54.840 -0.060 0.000 0.810 83 L CB 0.959 42.978 42.059 -0.067 0.000 1.205 83 L HN 0.401 nan 8.230 nan 0.000 0.422 84 V N 5.732 125.599 119.914 -0.079 0.000 2.311 84 V HA 0.673 4.793 4.120 -0.000 0.000 0.275 84 V C 0.367 176.421 176.094 -0.066 0.000 1.022 84 V CA -0.244 62.004 62.300 -0.086 0.000 0.830 84 V CB 0.974 32.761 31.823 -0.061 0.000 1.012 84 V HN 0.931 nan 8.190 nan 0.000 0.452 85 A N 6.956 129.722 122.820 -0.089 0.000 2.644 85 A HA 0.663 4.983 4.320 -0.000 0.000 0.343 85 A C -1.600 175.974 177.584 -0.017 0.000 1.324 85 A CA -1.441 50.567 52.037 -0.047 0.000 0.846 85 A CB 0.681 19.633 19.000 -0.080 0.000 1.128 85 A HN 0.607 nan 8.150 nan 0.000 0.484 86 P HA -0.226 nan 4.420 nan 0.000 0.218 86 P C 0.120 177.524 177.300 0.174 0.000 1.165 86 P CA 1.606 64.767 63.100 0.102 0.000 0.922 86 P CB -0.024 31.747 31.700 0.118 0.000 0.794 87 Y N -0.234 120.083 120.300 0.030 0.000 2.331 87 Y HA 0.512 5.062 4.550 -0.000 0.000 0.338 87 Y C -0.705 175.167 175.900 -0.047 0.000 0.976 87 Y CA -1.522 56.521 58.100 -0.095 0.000 1.137 87 Y CB 0.470 38.916 38.460 -0.024 0.000 1.172 87 Y HN -0.249 nan 8.280 nan 0.000 0.478 88 L N 6.742 127.613 121.223 -0.586 0.000 2.272 88 L HA 0.800 5.140 4.340 -0.000 0.000 0.289 88 L C -0.335 176.215 176.870 -0.532 0.000 1.032 88 L CA -0.268 54.372 54.840 -0.334 0.000 0.810 88 L CB 0.646 42.641 42.059 -0.107 0.000 1.205 88 L HN 0.786 nan 8.230 nan 0.000 0.422 89 A N 3.554 126.257 122.820 -0.195 0.000 2.272 89 A HA 0.452 4.772 4.320 -0.000 0.000 0.275 89 A C -0.107 177.536 177.584 0.099 0.000 1.096 89 A CA -0.108 51.869 52.037 -0.099 0.000 0.822 89 A CB -0.166 18.877 19.000 0.073 0.000 1.088 89 A HN 0.860 nan 8.150 nan 0.000 0.495 90 Y N -2.157 118.152 120.300 0.014 0.000 4.324 90 Y HA -0.284 4.266 4.550 -0.000 0.000 0.224 90 Y C 1.336 177.248 175.900 0.020 0.000 1.113 90 Y CA 1.061 59.170 58.100 0.016 0.000 1.887 90 Y CB -1.772 36.703 38.460 0.025 0.000 1.602 90 Y HN 0.875 nan 8.280 nan 0.000 0.654 91 A N -0.785 122.096 122.820 0.102 0.000 2.564 91 A HA 0.314 4.634 4.320 -0.000 0.000 0.279 91 A C 1.841 179.480 177.584 0.092 0.000 1.232 91 A CA 0.270 52.380 52.037 0.122 0.000 0.950 91 A CB -0.080 19.006 19.000 0.144 0.000 1.138 91 A HN 0.428 nan 8.150 nan 0.000 0.526 92 R N 0.001 120.521 120.500 0.032 0.000 2.092 92 R HA -0.023 4.317 4.340 -0.000 0.000 0.231 92 R C 0.330 176.679 176.300 0.080 0.000 1.119 92 R CA 1.216 57.316 56.100 -0.001 0.000 0.970 92 R CB -0.006 30.221 30.300 -0.122 0.000 0.864 92 R HN 0.629 nan 8.270 nan 0.000 0.440 93 Q N -0.628 119.234 119.800 0.105 0.000 2.257 93 Q HA 0.094 4.434 4.340 -0.000 0.000 0.262 93 Q C -0.502 175.650 176.000 0.254 0.000 0.997 93 Q CA -0.612 55.316 55.803 0.208 0.000 0.873 93 Q CB 1.936 30.791 28.738 0.195 0.000 1.312 93 Q HN -0.016 nan 8.270 nan 0.000 0.450 94 D N 0.196 120.784 120.400 0.313 0.000 2.277 94 D HA 0.009 4.649 4.640 -0.000 0.000 0.209 94 D C -0.151 176.333 176.300 0.307 0.000 0.970 94 D CA 0.963 55.154 54.000 0.317 0.000 0.874 94 D CB 0.697 41.646 40.800 0.248 0.000 0.982 94 D HN 0.493 nan 8.370 nan 0.000 0.504 95 K N -1.250 119.306 120.400 0.260 0.000 2.395 95 K HA 0.366 4.686 4.320 -0.000 0.000 0.272 95 K C -0.764 175.977 176.600 0.236 0.000 0.984 95 K CA -0.882 55.513 56.287 0.179 0.000 0.816 95 K CB 1.060 33.599 32.500 0.065 0.000 1.504 95 K HN -0.321 nan 8.250 nan 0.000 0.375 96 K N 0.234 120.718 120.400 0.140 0.000 2.174 96 K HA 0.306 4.626 4.320 -0.000 0.000 0.275 96 K C -0.461 176.251 176.600 0.186 0.000 1.015 96 K CA -0.364 56.048 56.287 0.208 0.000 0.933 96 K CB 0.424 32.985 32.500 0.101 0.000 1.025 96 K HN 0.351 nan 8.250 nan 0.000 0.463 97 F N 0.649 120.609 119.950 0.018 0.000 2.661 97 F HA 0.255 4.782 4.527 -0.000 0.000 0.306 97 F C -0.017 175.791 175.800 0.012 0.000 1.094 97 F CA -0.386 57.625 58.000 0.017 0.000 1.254 97 F CB 0.411 39.422 39.000 0.018 0.000 1.040 97 F HN 0.421 nan 8.300 nan 0.000 0.562 98 N N 0.105 118.911 118.700 0.176 0.000 2.815 98 N HA 0.169 4.909 4.740 -0.000 0.000 0.253 98 N C -3.060 172.491 175.510 0.067 0.000 1.202 98 N CA -0.965 52.145 53.050 0.100 0.000 0.925 98 N CB 2.700 41.241 38.487 0.091 0.000 1.622 98 N HN -0.302 nan 8.380 nan 0.000 0.497 99 P HA 0.130 nan 4.420 nan 0.000 0.272 99 P C 0.717 178.032 177.300 0.026 0.000 1.223 99 P CA 0.707 63.824 63.100 0.028 0.000 0.784 99 P CB 0.625 32.337 31.700 0.019 0.000 0.923 100 G N 0.771 109.582 108.800 0.018 0.000 2.199 100 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.254 100 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.254 100 G C 0.132 175.040 174.900 0.013 0.000 0.982 100 G CA 0.013 45.121 45.100 0.013 0.000 0.632 100 G HN 0.607 nan 8.290 nan 0.000 0.529 101 E N 0.179 120.395 120.200 0.025 0.000 2.322 101 E HA 0.665 5.014 4.350 -0.000 0.000 0.257 101 E C 0.530 177.138 176.600 0.012 0.000 1.155 101 E CA -0.041 56.375 56.400 0.028 0.000 0.936 101 E CB 1.178 30.914 29.700 0.060 0.000 1.130 101 E HN 0.647 nan 8.360 nan 0.000 0.465 102 A N 0.897 123.718 122.820 0.002 0.000 2.350 102 A HA 0.602 4.922 4.320 -0.000 0.000 0.318 102 A C -0.628 176.940 177.584 -0.028 0.000 1.132 102 A CA -0.685 51.335 52.037 -0.028 0.000 0.811 102 A CB 0.766 19.735 19.000 -0.052 0.000 1.313 102 A HN 0.515 nan 8.150 nan 0.000 0.454 103 I N 2.279 122.799 120.570 -0.084 0.000 2.412 103 I HA 0.097 4.266 4.170 -0.000 0.000 0.279 103 I C 1.505 177.505 176.117 -0.195 0.000 1.063 103 I CA -0.102 61.123 61.300 -0.125 0.000 1.193 103 I CB 1.223 39.097 38.000 -0.210 0.000 1.370 103 I HN 0.877 nan 8.210 nan 0.000 0.479 104 S N 5.038 120.674 115.700 -0.106 0.000 2.372 104 S HA -0.252 4.218 4.470 -0.000 0.000 0.227 104 S C 1.825 176.334 174.600 -0.152 0.000 1.044 104 S CA 1.159 59.291 58.200 -0.114 0.000 1.050 104 S CB -0.266 62.955 63.200 0.035 0.000 0.901 104 S HN 0.632 nan 8.310 nan 0.000 0.447 105 I N 2.347 122.844 120.570 -0.120 0.000 2.493 105 I HA -0.010 4.160 4.170 -0.000 0.000 0.254 105 I C 2.607 178.503 176.117 -0.368 0.000 1.160 105 I CA 0.962 62.198 61.300 -0.106 0.000 1.445 105 I CB -0.560 37.463 38.000 0.038 0.000 1.086 105 I HN 0.334 nan 8.210 nan 0.000 0.433 106 R N 0.537 120.633 120.500 -0.674 0.000 2.066 106 R HA -0.133 4.207 4.340 -0.000 0.000 0.232 106 R C 2.257 178.289 176.300 -0.447 0.000 1.131 106 R CA 1.556 57.132 56.100 -0.873 0.000 0.955 106 R CB -0.460 29.225 30.300 -1.024 0.000 0.851 106 R HN 0.386 nan 8.270 nan 0.000 0.432 107 A N 1.033 123.646 122.820 -0.346 0.000 1.902 107 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 107 A C 2.195 179.603 177.584 -0.293 0.000 1.181 107 A CA 1.230 53.107 52.037 -0.267 0.000 0.623 107 A CB -0.458 18.403 19.000 -0.232 0.000 0.818 107 A HN 0.368 nan 8.150 nan 0.000 0.443 108 L N -1.025 120.005 121.223 -0.320 0.000 2.179 108 L HA -0.073 4.267 4.340 -0.000 0.000 0.208 108 L C 3.022 179.609 176.870 -0.472 0.000 1.096 108 L CA 0.732 55.319 54.840 -0.421 0.000 0.779 108 L CB -0.491 41.378 42.059 -0.317 0.000 0.922 108 L HN 0.411 nan 8.230 nan 0.000 0.443 109 A N 0.405 122.982 122.820 -0.406 0.000 1.940 109 A HA -0.237 4.083 4.320 -0.000 0.000 0.219 109 A C 2.322 179.696 177.584 -0.350 0.000 1.176 109 A CA 1.715 53.337 52.037 -0.690 0.000 0.631 109 A CB -0.333 17.906 19.000 -1.269 0.000 0.814 109 A HN 0.309 nan 8.150 nan 0.000 0.446 110 K N -0.524 119.712 120.400 -0.273 0.000 2.057 110 K HA -0.060 4.260 4.320 -0.000 0.000 0.207 110 K C 1.754 178.287 176.600 -0.112 0.000 1.049 110 K CA 1.597 57.793 56.287 -0.151 0.000 0.931 110 K CB -0.325 32.092 32.500 -0.139 0.000 0.714 110 K HN 0.563 nan 8.250 nan 0.000 0.440 111 I N -0.276 120.177 120.570 -0.194 0.000 2.286 111 I HA -0.263 3.907 4.170 -0.000 0.000 0.245 111 I C 1.889 177.973 176.117 -0.055 0.000 1.104 111 I CA 1.313 62.511 61.300 -0.171 0.000 1.397 111 I CB -0.304 37.521 38.000 -0.292 0.000 1.072 111 I HN 0.185 nan 8.210 nan 0.000 0.417 112 Y N 0.661 120.993 120.300 0.054 0.000 2.181 112 Y HA -0.248 4.302 4.550 -0.000 0.000 0.288 112 Y C 2.877 178.874 175.900 0.163 0.000 1.146 112 Y CA 1.053 59.245 58.100 0.153 0.000 1.164 112 Y CB -0.302 38.356 38.460 0.329 0.000 0.982 112 Y HN 0.089 nan 8.280 nan 0.000 0.515 113 S N -0.220 115.660 115.700 0.300 0.000 2.469 113 S HA -0.196 4.274 4.470 -0.000 0.000 0.238 113 S C 1.547 176.234 174.600 0.145 0.000 0.998 113 S CA 1.378 59.715 58.200 0.229 0.000 0.957 113 S CB -0.448 62.849 63.200 0.162 0.000 0.764 113 S HN 0.565 nan 8.310 nan 0.000 0.514 114 N N 0.925 119.692 118.700 0.111 0.000 2.432 114 N HA 0.088 4.828 4.740 -0.000 0.000 0.174 114 N C 1.707 177.266 175.510 0.082 0.000 1.037 114 N CA 0.596 53.690 53.050 0.073 0.000 0.892 114 N CB 0.087 38.595 38.487 0.034 0.000 1.049 114 N HN 0.523 nan 8.380 nan 0.000 0.442 115 I N -0.955 119.681 120.570 0.111 0.000 3.645 115 I HA 0.223 4.393 4.170 -0.000 0.000 0.300 115 I C 0.121 176.307 176.117 0.115 0.000 1.260 115 I CA -0.296 61.067 61.300 0.105 0.000 1.365 115 I CB 0.328 38.392 38.000 0.107 0.000 1.077 115 I HN -0.132 nan 8.210 nan 0.000 0.439 116 V N -2.018 117.984 119.914 0.146 0.000 3.001 116 V HA 0.519 4.639 4.120 -0.000 0.000 0.314 116 V C -0.268 175.892 176.094 0.110 0.000 1.099 116 V CA -0.606 61.763 62.300 0.116 0.000 0.989 116 V CB 2.018 33.909 31.823 0.112 0.000 1.040 116 V HN 0.039 nan 8.190 nan 0.000 0.434 117 D N 0.670 121.115 120.400 0.075 0.000 2.346 117 D HA 0.175 4.815 4.640 -0.000 0.000 0.206 117 D C 0.339 176.676 176.300 0.060 0.000 1.001 117 D CA 0.742 54.782 54.000 0.067 0.000 0.871 117 D CB 0.929 41.755 40.800 0.044 0.000 0.943 117 D HN 0.666 nan 8.370 nan 0.000 0.518 118 K N 0.523 120.948 120.400 0.042 0.000 2.557 118 K HA 0.352 4.672 4.320 -0.000 0.000 0.261 118 K C -2.236 174.338 176.600 -0.044 0.000 0.932 118 K CA -0.716 55.573 56.287 0.003 0.000 0.829 118 K CB 2.110 34.596 32.500 -0.023 0.000 1.358 118 K HN -0.121 nan 8.250 nan 0.000 0.430 119 L N 5.483 126.638 121.223 -0.113 0.000 2.381 119 L HA 0.601 4.941 4.340 -0.000 0.000 0.274 119 L C -1.616 175.011 176.870 -0.404 0.000 0.988 119 L CA -0.354 54.344 54.840 -0.237 0.000 0.824 119 L CB 1.476 43.383 42.059 -0.253 0.000 1.263 119 L HN 0.636 nan 8.230 nan 0.000 0.410 120 I N 3.865 124.230 120.570 -0.340 0.000 2.474 120 I HA 0.610 4.780 4.170 -0.000 0.000 0.294 120 I C -0.181 175.747 176.117 -0.316 0.000 1.005 120 I CA -0.405 60.687 61.300 -0.347 0.000 1.113 120 I CB 2.202 40.076 38.000 -0.209 0.000 1.289 120 I HN 0.619 nan 8.210 nan 0.000 0.436 121 T N 5.885 120.249 114.554 -0.317 0.000 2.868 121 T HA 0.579 4.929 4.350 -0.000 0.000 0.306 121 T C -1.256 173.420 174.700 -0.040 0.000 1.224 121 T CA -0.491 61.508 62.100 -0.170 0.000 1.012 121 T CB 1.394 70.147 68.868 -0.192 0.000 1.221 121 T HN 0.211 nan 8.240 nan 0.000 0.499 122 I N 3.549 124.156 120.570 0.061 0.000 2.359 122 I HA 0.365 4.535 4.170 -0.000 0.000 0.294 122 I C 0.422 176.660 176.117 0.202 0.000 0.987 122 I CA -0.608 60.762 61.300 0.116 0.000 1.225 122 I CB 0.391 38.457 38.000 0.110 0.000 1.366 122 I HN 0.900 nan 8.210 nan 0.000 0.466 123 N N 4.319 123.106 118.700 0.145 0.000 2.629 123 N HA -0.164 4.576 4.740 -0.000 0.000 0.278 123 N C -2.615 173.033 175.510 0.229 0.000 1.102 123 N CA 0.014 53.147 53.050 0.138 0.000 0.759 123 N CB -1.106 37.339 38.487 -0.071 0.000 0.911 123 N HN 0.423 nan 8.380 nan 0.000 0.553 124 P HA 0.005 nan 4.420 nan 0.000 0.272 124 P C 0.564 177.949 177.300 0.142 0.000 1.223 124 P CA -0.099 63.081 63.100 0.132 0.000 0.784 124 P CB 0.687 32.447 31.700 0.100 0.000 0.923 125 H N 0.519 119.638 119.070 0.083 0.000 2.363 125 H HA 0.012 4.568 4.556 0.000 0.000 0.301 125 H C 0.353 175.714 175.328 0.054 0.000 1.074 125 H CA 1.462 57.571 56.048 0.102 0.000 1.354 125 H CB 0.411 30.222 29.762 0.083 0.000 1.397 125 H HN 0.221 nan 8.280 nan 0.000 0.516 126 E N -0.014 120.252 120.200 0.110 0.000 2.114 126 E HA 0.102 4.452 4.350 -0.000 0.000 0.266 126 E C 0.479 177.017 176.600 -0.103 0.000 0.896 126 E CA 0.016 56.426 56.400 0.017 0.000 0.750 126 E CB 1.374 31.167 29.700 0.155 0.000 1.121 126 E HN 0.534 nan 8.360 nan 0.000 0.413 127 T N 0.858 115.233 114.554 -0.298 0.000 2.962 127 T HA -0.098 4.252 4.350 -0.000 0.000 0.270 127 T C 1.190 175.691 174.700 -0.332 0.000 1.088 127 T CA 0.834 62.673 62.100 -0.435 0.000 1.127 127 T CB -0.089 68.449 68.868 -0.550 0.000 0.883 127 T HN 0.405 nan 8.240 nan 0.000 0.493 128 H N 1.590 120.610 119.070 -0.084 0.000 2.546 128 H HA 0.194 4.749 4.556 -0.000 0.000 0.277 128 H C 2.287 177.557 175.328 -0.098 0.000 1.004 128 H CA 0.752 56.748 56.048 -0.087 0.000 1.231 128 H CB -0.461 29.258 29.762 -0.072 0.000 1.382 128 H HN 0.622 nan 8.280 nan 0.000 0.580 129 I N 0.304 120.911 120.570 0.062 0.000 2.657 129 I HA -0.252 3.918 4.170 -0.000 0.000 0.261 129 I C 2.150 178.294 176.117 0.045 0.000 1.212 129 I CA 1.408 62.819 61.300 0.184 0.000 1.453 129 I CB -0.392 37.727 38.000 0.197 0.000 1.092 129 I HN 0.092 nan 8.210 nan 0.000 0.452 130 K N 1.054 121.278 120.400 -0.293 0.000 2.280 130 K HA -0.167 4.153 4.320 -0.000 0.000 0.202 130 K C 1.070 177.685 176.600 0.026 0.000 1.047 130 K CA 1.611 57.681 56.287 -0.362 0.000 0.942 130 K CB -0.485 31.899 32.500 -0.194 0.000 0.739 130 K HN 0.348 nan 8.250 nan 0.000 0.457 131 D N 0.626 120.968 120.400 -0.097 0.000 2.309 131 D HA -0.114 4.526 4.640 -0.000 0.000 0.212 131 D C 1.219 177.391 176.300 -0.215 0.000 0.968 131 D CA 0.925 54.807 54.000 -0.197 0.000 0.882 131 D CB -0.124 40.454 40.800 -0.370 0.000 0.918 131 D HN 0.299 nan 8.370 nan 0.000 0.503 132 F N -0.307 119.667 119.950 0.041 0.000 2.710 132 F HA 0.123 4.650 4.527 0.000 0.000 0.298 132 F C 0.775 176.481 175.800 -0.157 0.000 1.137 132 F CA -0.041 57.906 58.000 -0.088 0.000 1.444 132 F CB -0.245 38.636 39.000 -0.197 0.000 1.111 132 F HN -0.236 nan 8.300 nan 0.000 0.580 133 F N 0.085 120.106 119.950 0.118 0.000 2.385 133 F HA 0.286 4.813 4.527 -0.000 0.000 0.336 133 F C 1.413 177.277 175.800 0.107 0.000 1.100 133 F CA -0.736 57.344 58.000 0.133 0.000 1.116 133 F CB 0.901 39.996 39.000 0.159 0.000 1.166 133 F HN -0.236 nan 8.300 nan 0.000 0.511 134 T N 0.182 114.898 114.554 0.270 0.000 3.215 134 T HA 0.460 4.810 4.350 -0.000 0.000 0.271 134 T C -0.112 174.700 174.700 0.187 0.000 1.012 134 T CA -0.149 62.058 62.100 0.179 0.000 0.899 134 T CB -1.178 67.758 68.868 0.113 0.000 1.089 134 T HN 0.451 nan 8.240 nan 0.000 0.552 135 I N -3.118 117.609 120.570 0.262 0.000 3.042 135 I HA 0.748 4.918 4.170 -0.000 0.000 0.310 135 I C -3.139 173.100 176.117 0.203 0.000 1.117 135 I CA -3.465 57.960 61.300 0.207 0.000 1.003 135 I CB 1.167 39.299 38.000 0.220 0.000 1.228 135 I HN -0.337 nan 8.210 nan 0.000 0.443 136 P HA 0.100 nan 4.420 nan 0.000 0.263 136 P C -1.318 176.029 177.300 0.079 0.000 1.195 136 P CA 0.542 63.694 63.100 0.088 0.000 0.762 136 P CB -0.022 31.695 31.700 0.028 0.000 0.799 137 F N 5.647 125.545 119.950 -0.086 0.000 2.359 137 F HA 0.378 4.905 4.527 -0.000 0.000 0.369 137 F C -0.793 174.945 175.800 -0.103 0.000 1.084 137 F CA -0.897 56.987 58.000 -0.193 0.000 1.096 137 F CB 0.418 39.230 39.000 -0.314 0.000 1.335 137 F HN 0.078 nan 8.300 nan 0.000 0.457 138 I N 6.749 127.055 120.570 -0.440 0.000 2.392 138 I HA 0.268 4.438 4.170 -0.000 0.000 0.295 138 I C -0.759 175.072 176.117 -0.477 0.000 0.985 138 I CA -0.949 60.095 61.300 -0.426 0.000 1.221 138 I CB 0.884 38.699 38.000 -0.308 0.000 1.366 138 I HN 0.501 nan 8.210 nan 0.000 0.467 139 Y N 2.361 122.510 120.300 -0.252 0.000 2.406 139 Y HA 0.851 5.401 4.550 -0.000 0.000 0.340 139 Y C 0.132 175.977 175.900 -0.092 0.000 0.975 139 Y CA -1.194 56.790 58.100 -0.193 0.000 1.056 139 Y CB 1.112 39.517 38.460 -0.090 0.000 1.210 139 Y HN 0.630 nan 8.280 nan 0.000 0.448 140 G N 0.922 109.734 108.800 0.019 0.000 2.461 140 G HA2 0.432 4.392 3.960 -0.000 0.000 0.329 140 G HA3 0.432 4.392 3.960 -0.000 0.000 0.329 140 G C -1.776 173.168 174.900 0.073 0.000 1.170 140 G CA -0.704 44.400 45.100 0.006 0.000 0.935 140 G HN 0.670 nan 8.290 nan 0.000 0.492 141 D N -0.581 119.850 120.400 0.052 0.000 2.391 141 D HA 0.548 5.188 4.640 -0.000 0.000 0.245 141 D C 0.634 176.941 176.300 0.012 0.000 1.069 141 D CA -0.314 53.721 54.000 0.057 0.000 0.831 141 D CB 1.777 42.632 40.800 0.092 0.000 1.204 141 D HN 0.340 nan 8.370 nan 0.000 0.503 142 A N 3.051 125.854 122.820 -0.027 0.000 2.348 142 A HA 0.151 4.471 4.320 -0.000 0.000 0.224 142 A C 1.866 179.427 177.584 -0.038 0.000 1.227 142 A CA 0.014 52.026 52.037 -0.043 0.000 0.885 142 A CB -0.003 18.951 19.000 -0.078 0.000 0.933 142 A HN 0.479 nan 8.150 nan 0.000 0.506 143 V N 0.998 120.891 119.914 -0.035 0.000 2.332 143 V HA -0.179 3.941 4.120 -0.000 0.000 0.248 143 V C -0.224 175.909 176.094 0.066 0.000 1.055 143 V CA 2.646 64.950 62.300 0.006 0.000 1.038 143 V CB -1.325 30.529 31.823 0.051 0.000 0.651 143 V HN 0.360 nan 8.190 nan 0.000 0.450 144 P HA -0.144 nan 4.420 nan 0.000 0.216 144 P C 1.580 178.910 177.300 0.049 0.000 1.150 144 P CA 1.267 64.398 63.100 0.052 0.000 0.837 144 P CB -0.011 31.709 31.700 0.034 0.000 0.786 145 K N -0.892 119.531 120.400 0.037 0.000 2.155 145 K HA -0.001 4.319 4.320 -0.000 0.000 0.203 145 K C 1.904 178.547 176.600 0.071 0.000 1.052 145 K CA 0.979 57.290 56.287 0.040 0.000 0.948 145 K CB -0.935 31.574 32.500 0.015 0.000 0.728 145 K HN 0.110 nan 8.250 nan 0.000 0.448 146 L N -0.491 120.783 121.223 0.085 0.000 2.072 146 L HA -0.099 4.241 4.340 -0.000 0.000 0.205 146 L C 2.326 179.307 176.870 0.184 0.000 1.079 146 L CA 1.188 56.121 54.840 0.155 0.000 0.752 146 L CB -0.583 41.587 42.059 0.185 0.000 0.906 146 L HN 0.147 nan 8.230 nan 0.000 0.436 147 A N 0.149 123.057 122.820 0.147 0.000 1.883 147 A HA -0.263 4.057 4.320 -0.000 0.000 0.217 147 A C 2.142 179.677 177.584 -0.081 0.000 1.186 147 A CA 1.941 53.968 52.037 -0.018 0.000 0.624 147 A CB -0.555 18.486 19.000 0.068 0.000 0.822 147 A HN 0.432 nan 8.150 nan 0.000 0.444 148 E N -2.020 118.182 120.200 0.003 0.000 2.204 148 E HA -0.201 4.149 4.350 -0.000 0.000 0.195 148 E C 1.685 178.288 176.600 0.005 0.000 0.990 148 E CA 1.296 57.694 56.400 -0.003 0.000 0.821 148 E CB -0.244 29.469 29.700 0.022 0.000 0.750 148 E HN 0.823 nan 8.360 nan 0.000 0.477 149 Y N 0.000 120.256 120.300 -0.074 0.000 2.395 149 Y HA -0.119 4.431 4.550 -0.000 0.000 0.293 149 Y C 1.895 177.734 175.900 -0.101 0.000 1.123 149 Y CA 1.084 59.147 58.100 -0.061 0.000 1.227 149 Y CB 0.308 38.754 38.460 -0.022 0.000 1.012 149 Y HN 0.004 nan 8.280 nan 0.000 0.552 150 V N -1.156 118.650 119.914 -0.179 0.000 3.307 150 V HA 0.002 4.122 4.120 -0.000 0.000 0.253 150 V C 2.013 177.928 176.094 -0.298 0.000 1.149 150 V CA 1.050 63.166 62.300 -0.307 0.000 1.112 150 V CB -0.472 31.069 31.823 -0.470 0.000 0.777 150 V HN 0.356 nan 8.190 nan 0.000 0.464 151 K N 1.712 121.955 120.400 -0.260 0.000 2.286 151 K HA -0.285 4.034 4.320 -0.000 0.000 0.203 151 K C 1.643 178.154 176.600 -0.148 0.000 1.045 151 K CA 2.391 58.568 56.287 -0.183 0.000 0.935 151 K CB -0.660 31.762 32.500 -0.129 0.000 0.737 151 K HN 0.566 nan 8.250 nan 0.000 0.460 152 D N 1.733 122.028 120.400 -0.176 0.000 2.224 152 D HA -0.124 4.516 4.640 -0.000 0.000 0.205 152 D C 1.049 177.258 176.300 -0.151 0.000 0.965 152 D CA 0.948 54.852 54.000 -0.160 0.000 0.852 152 D CB 0.220 40.898 40.800 -0.204 0.000 0.947 152 D HN 0.366 nan 8.370 nan 0.000 0.494 153 K N 0.085 120.382 120.400 -0.173 0.000 2.646 153 K HA 0.238 4.558 4.320 -0.000 0.000 0.206 153 K C -0.467 176.084 176.600 -0.081 0.000 1.069 153 K CA -0.292 55.921 56.287 -0.124 0.000 1.067 153 K CB 0.519 32.935 32.500 -0.141 0.000 0.807 153 K HN 0.186 nan 8.250 nan 0.000 0.482 154 L N 1.379 122.553 121.223 -0.082 0.000 2.401 154 L HA 0.353 4.693 4.340 -0.000 0.000 0.266 154 L C -1.111 175.738 176.870 -0.035 0.000 0.991 154 L CA -1.036 53.777 54.840 -0.046 0.000 0.818 154 L CB 2.306 44.334 42.059 -0.052 0.000 1.321 154 L HN 0.048 nan 8.230 nan 0.000 0.413 155 N N 1.925 120.617 118.700 -0.012 0.000 2.485 155 N HA 0.117 4.857 4.740 -0.000 0.000 0.243 155 N C -0.378 175.134 175.510 0.004 0.000 0.987 155 N CA -0.042 53.003 53.050 -0.008 0.000 0.940 155 N CB 0.530 39.015 38.487 -0.004 0.000 1.122 155 N HN 0.516 nan 8.380 nan 0.000 0.509 156 D N 2.369 122.770 120.400 0.002 0.000 2.802 156 D HA -0.136 4.503 4.640 -0.000 0.000 0.229 156 D C -2.301 174.017 176.300 0.030 0.000 1.203 156 D CA 0.173 54.182 54.000 0.014 0.000 0.712 156 D CB -0.142 40.666 40.800 0.013 0.000 0.973 156 D HN 0.483 nan 8.370 nan 0.000 0.407 157 P HA 0.318 nan 4.420 nan 0.000 0.278 157 P C 0.190 177.550 177.300 0.100 0.000 1.258 157 P CA -0.603 62.541 63.100 0.073 0.000 0.811 157 P CB 0.798 32.549 31.700 0.085 0.000 1.063 158 I N 0.624 121.264 120.570 0.118 0.000 2.354 158 I HA 0.216 4.386 4.170 -0.000 0.000 0.292 158 I C 0.047 176.274 176.117 0.183 0.000 0.989 158 I CA -1.123 60.252 61.300 0.127 0.000 1.188 158 I CB 1.830 39.883 38.000 0.088 0.000 1.342 158 I HN -0.017 nan 8.210 nan 0.000 0.457 159 V N 7.708 127.757 119.914 0.225 0.000 2.385 159 V HA 0.350 4.470 4.120 -0.000 0.000 0.269 159 V C 0.140 176.348 176.094 0.191 0.000 1.043 159 V CA -0.321 62.133 62.300 0.256 0.000 0.906 159 V CB 1.163 33.175 31.823 0.314 0.000 0.995 159 V HN 0.484 nan 8.190 nan 0.000 0.467 160 L N 4.124 125.410 121.223 0.106 0.000 2.334 160 L HA 0.812 5.152 4.340 -0.000 0.000 0.276 160 L C 0.288 177.195 176.870 0.062 0.000 1.014 160 L CA -0.608 54.290 54.840 0.097 0.000 0.815 160 L CB 1.975 44.074 42.059 0.065 0.000 1.268 160 L HN 0.691 nan 8.230 nan 0.000 0.428 161 A N 3.606 126.504 122.820 0.129 0.000 2.292 161 A HA 0.569 4.889 4.320 -0.000 0.000 0.319 161 A C -2.020 175.638 177.584 0.124 0.000 1.206 161 A CA -1.514 50.594 52.037 0.120 0.000 0.835 161 A CB 0.804 19.892 19.000 0.147 0.000 1.164 161 A HN 0.570 nan 8.150 nan 0.000 0.505 162 P HA -0.111 nan 4.420 nan 0.000 0.220 162 P C -0.357 177.008 177.300 0.108 0.000 1.144 162 P CA 2.070 65.214 63.100 0.073 0.000 0.800 162 P CB 0.007 31.738 31.700 0.051 0.000 0.772 163 D N -5.303 115.185 120.400 0.147 0.000 2.692 163 D HA 0.136 4.776 4.640 -0.000 0.000 0.290 163 D C 0.421 176.825 176.300 0.174 0.000 1.281 163 D CA -0.980 53.133 54.000 0.188 0.000 0.804 163 D CB 0.394 41.269 40.800 0.125 0.000 1.331 163 D HN -0.340 nan 8.370 nan 0.000 0.432 164 K N -0.051 120.428 120.400 0.131 0.000 2.063 164 K HA -0.129 4.191 4.320 -0.000 0.000 0.208 164 K C 1.989 178.454 176.600 -0.224 0.000 1.048 164 K CA 1.900 58.000 56.287 -0.311 0.000 0.928 164 K CB -0.839 31.458 32.500 -0.339 0.000 0.713 164 K HN 0.549 nan 8.250 nan 0.000 0.442 165 G N 0.256 108.998 108.800 -0.096 0.000 2.503 165 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.221 165 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.221 165 G C 1.239 176.028 174.900 -0.184 0.000 1.131 165 G CA 1.049 46.083 45.100 -0.111 0.000 0.756 165 G HN 0.448 nan 8.290 nan 0.000 0.572 166 A N -0.314 122.446 122.820 -0.100 0.000 2.415 166 A HA 0.508 4.828 4.320 -0.000 0.000 0.248 166 A C 1.863 179.337 177.584 -0.183 0.000 1.299 166 A CA 0.099 52.069 52.037 -0.111 0.000 0.899 166 A CB -0.074 19.055 19.000 0.216 0.000 0.997 166 A HN 0.315 nan 8.150 nan 0.000 0.506 167 L N -0.303 120.791 121.223 -0.214 0.000 2.079 167 L HA -0.142 4.198 4.340 -0.000 0.000 0.210 167 L C 2.013 178.744 176.870 -0.231 0.000 1.081 167 L CA 2.093 56.841 54.840 -0.153 0.000 0.752 167 L CB -0.294 41.645 42.059 -0.199 0.000 0.896 167 L HN 0.390 nan 8.230 nan 0.000 0.433 168 E N -0.593 119.369 120.200 -0.396 0.000 2.153 168 E HA -0.200 4.150 4.350 -0.000 0.000 0.194 168 E C 2.200 178.625 176.600 -0.291 0.000 0.988 168 E CA 1.428 57.591 56.400 -0.395 0.000 0.811 168 E CB -0.328 29.090 29.700 -0.470 0.000 0.746 168 E HN 0.634 nan 8.360 nan 0.000 0.466 169 F N 0.817 120.699 119.950 -0.113 0.000 2.113 169 F HA -0.155 4.372 4.527 -0.000 0.000 0.297 169 F C 2.554 178.289 175.800 -0.108 0.000 1.103 169 F CA 0.572 58.514 58.000 -0.096 0.000 1.248 169 F CB -0.334 38.612 39.000 -0.090 0.000 0.999 169 F HN 0.018 nan 8.300 nan 0.000 0.475 170 A N 0.293 123.137 122.820 0.041 0.000 1.902 170 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 170 A C 2.187 179.635 177.584 -0.226 0.000 1.181 170 A CA 1.920 53.948 52.037 -0.016 0.000 0.623 170 A CB -0.746 18.291 19.000 0.061 0.000 0.818 170 A HN 0.348 nan 8.150 nan 0.000 0.443 171 K N -0.935 119.140 120.400 -0.542 0.000 2.026 171 K HA -0.140 4.180 4.320 -0.000 0.000 0.208 171 K C 2.079 178.471 176.600 -0.348 0.000 1.048 171 K CA 1.874 57.606 56.287 -0.925 0.000 0.929 171 K CB -0.405 31.597 32.500 -0.829 0.000 0.713 171 K HN 0.440 nan 8.250 nan 0.000 0.439 172 T N 0.923 115.381 114.554 -0.161 0.000 2.607 172 T HA -0.192 4.158 4.350 -0.000 0.000 0.267 172 T C 1.893 176.605 174.700 0.019 0.000 1.049 172 T CA 1.689 63.769 62.100 -0.034 0.000 1.162 172 T CB -0.432 68.463 68.868 0.044 0.000 0.863 172 T HN 0.450 nan 8.240 nan 0.000 0.424 173 A N 0.882 123.749 122.820 0.078 0.000 1.902 173 A HA -0.109 4.211 4.320 -0.000 0.000 0.217 173 A C 2.568 180.230 177.584 0.130 0.000 1.181 173 A CA 2.185 54.324 52.037 0.170 0.000 0.623 173 A CB -1.149 18.082 19.000 0.384 0.000 0.818 173 A HN 0.452 nan 8.150 nan 0.000 0.443 174 S N -0.476 115.276 115.700 0.086 0.000 2.365 174 S HA -0.263 4.207 4.470 -0.000 0.000 0.225 174 S C 2.123 176.779 174.600 0.093 0.000 1.039 174 S CA 2.168 60.436 58.200 0.115 0.000 1.033 174 S CB -0.329 62.931 63.200 0.100 0.000 0.887 174 S HN 0.640 nan 8.310 nan 0.000 0.447 175 K N 0.293 120.719 120.400 0.044 0.000 2.026 175 K HA -0.015 4.305 4.320 -0.000 0.000 0.208 175 K C 2.039 178.663 176.600 0.040 0.000 1.048 175 K CA 1.760 58.074 56.287 0.045 0.000 0.929 175 K CB -0.311 32.202 32.500 0.021 0.000 0.713 175 K HN 0.461 nan 8.250 nan 0.000 0.439 176 I N 0.909 121.500 120.570 0.035 0.000 2.361 176 I HA -0.244 3.925 4.170 -0.000 0.000 0.251 176 I C 1.681 177.805 176.117 0.012 0.000 1.133 176 I CA 1.008 62.321 61.300 0.022 0.000 1.413 176 I CB 0.003 38.017 38.000 0.023 0.000 1.073 176 I HN 0.193 nan 8.210 nan 0.000 0.424 177 L N 0.093 121.329 121.223 0.022 0.000 2.567 177 L HA 0.133 4.473 4.340 -0.000 0.000 0.225 177 L C 0.297 177.182 176.870 0.025 0.000 1.119 177 L CA 0.064 54.907 54.840 0.004 0.000 0.871 177 L CB -0.229 41.829 42.059 -0.002 0.000 1.036 177 L HN 0.277 nan 8.230 nan 0.000 0.459 178 N N 0.298 119.024 118.700 0.043 0.000 2.735 178 N HA -0.168 4.572 4.740 -0.000 0.000 0.248 178 N C -0.072 175.475 175.510 0.061 0.000 1.083 178 N CA 0.908 53.987 53.050 0.049 0.000 0.703 178 N CB -0.975 37.529 38.487 0.028 0.000 1.005 178 N HN 0.435 nan 8.380 nan 0.000 0.550 179 A N -0.165 122.710 122.820 0.091 0.000 2.344 179 A HA 0.683 5.003 4.320 -0.000 0.000 0.307 179 A C 0.165 177.839 177.584 0.151 0.000 1.151 179 A CA -0.657 51.443 52.037 0.104 0.000 0.842 179 A CB 1.407 20.473 19.000 0.110 0.000 1.350 179 A HN 0.196 nan 8.150 nan 0.000 0.459 180 E N -0.919 119.357 120.200 0.125 0.000 2.314 180 E HA 0.517 4.867 4.350 -0.000 0.000 0.262 180 E C -1.273 175.450 176.600 0.204 0.000 1.093 180 E CA -0.098 56.365 56.400 0.104 0.000 0.908 180 E CB 0.961 30.674 29.700 0.022 0.000 1.091 180 E HN 0.607 nan 8.360 nan 0.000 0.425 181 Y N -1.276 119.065 120.300 0.068 0.000 2.597 181 Y HA 0.728 5.278 4.550 -0.000 0.000 0.340 181 Y C -1.199 174.753 175.900 0.087 0.000 1.097 181 Y CA -1.065 57.084 58.100 0.082 0.000 1.037 181 Y CB 1.931 40.443 38.460 0.088 0.000 1.305 181 Y HN 0.483 nan 8.280 nan 0.000 0.463 182 D N 0.036 120.594 120.400 0.263 0.000 2.970 182 D HA 0.448 5.088 4.640 -0.000 0.000 0.344 182 D C -2.045 174.452 176.300 0.328 0.000 1.365 182 D CA -0.367 53.753 54.000 0.200 0.000 0.910 182 D CB 1.736 42.549 40.800 0.022 0.000 1.445 182 D HN 0.716 nan 8.370 nan 0.000 0.532 183 Y N -0.613 119.726 120.300 0.065 0.000 2.519 183 Y HA 0.559 5.109 4.550 -0.000 0.000 0.336 183 Y C -1.465 174.455 175.900 0.032 0.000 1.089 183 Y CA -1.270 56.863 58.100 0.054 0.000 1.025 183 Y CB 0.409 38.902 38.460 0.054 0.000 1.318 183 Y HN 0.278 nan 8.280 nan 0.000 0.452 184 L N 3.570 124.778 121.223 -0.024 0.000 2.453 184 L HA 0.282 4.622 4.340 -0.000 0.000 0.272 184 L C 0.406 177.221 176.870 -0.091 0.000 1.182 184 L CA 0.140 54.922 54.840 -0.097 0.000 0.858 184 L CB 0.655 42.714 42.059 -0.001 0.000 1.120 184 L HN 0.774 nan 8.230 nan 0.000 0.474 197 A N 6.285 129.076 122.820 -0.048 0.000 2.517 197 A HA 0.734 5.054 4.320 -0.000 0.000 0.296 197 A C -3.177 174.341 177.584 -0.109 0.000 0.983 197 A CA -0.927 51.075 52.037 -0.059 0.000 0.634 197 A CB 1.154 20.124 19.000 -0.049 0.000 1.341 197 A HN 0.294 nan 8.150 nan 0.000 0.438 198 P HA 0.079 nan 4.420 nan 0.000 0.266 198 P C 0.276 177.440 177.300 -0.227 0.000 1.195 198 P CA 0.047 63.048 63.100 -0.166 0.000 0.768 198 P CB 0.798 32.442 31.700 -0.093 0.000 0.838 199 K N 2.101 122.257 120.400 -0.406 0.000 2.103 199 K HA -0.082 4.238 4.320 -0.000 0.000 0.207 199 K C 1.210 177.704 176.600 -0.176 0.000 1.048 199 K CA 1.999 58.068 56.287 -0.363 0.000 0.930 199 K CB -0.465 31.685 32.500 -0.584 0.000 0.716 199 K HN 0.481 nan 8.250 nan 0.000 0.444 200 T N -0.446 114.022 114.554 -0.144 0.000 3.250 200 T HA 0.265 4.615 4.350 -0.000 0.000 0.265 200 T C 0.819 175.478 174.700 -0.067 0.000 0.973 200 T CA -0.423 61.626 62.100 -0.085 0.000 1.040 200 T CB 0.310 69.135 68.868 -0.071 0.000 1.167 200 T HN -0.064 nan 8.240 nan 0.000 0.471 201 L N 1.970 123.154 121.223 -0.066 0.000 2.475 201 L HA 0.438 4.778 4.340 -0.000 0.000 0.250 201 L C -0.026 176.824 176.870 -0.034 0.000 1.224 201 L CA -0.281 54.534 54.840 -0.042 0.000 0.821 201 L CB 0.207 42.250 42.059 -0.028 0.000 1.141 201 L HN 0.234 nan 8.230 nan 0.000 0.494 202 D N -0.788 119.601 120.400 -0.019 0.000 2.863 202 D HA 0.364 5.004 4.640 -0.000 0.000 0.245 202 D C -0.093 176.206 176.300 -0.001 0.000 1.211 202 D CA -0.475 53.517 54.000 -0.013 0.000 0.888 202 D CB 2.189 42.982 40.800 -0.013 0.000 1.483 202 D HN 0.518 nan 8.370 nan 0.000 0.533 203 A N 3.757 126.578 122.820 0.003 0.000 2.238 203 A HA 0.054 4.374 4.320 -0.000 0.000 0.208 203 A C 1.057 178.649 177.584 0.013 0.000 1.177 203 A CA 0.073 52.118 52.037 0.013 0.000 0.804 203 A CB -0.165 18.845 19.000 0.017 0.000 0.823 203 A HN 0.362 nan 8.150 nan 0.000 0.482 204 K N 2.087 122.491 120.400 0.007 0.000 2.473 204 K HA -0.058 4.262 4.320 -0.000 0.000 0.277 204 K C -0.372 176.234 176.600 0.010 0.000 1.052 204 K CA 0.711 57.003 56.287 0.007 0.000 1.114 204 K CB -0.586 31.916 32.500 0.003 0.000 0.869 204 K HN 0.405 nan 8.250 nan 0.000 0.481 205 D N 2.911 123.318 120.400 0.012 0.000 2.708 205 D HA -0.240 4.400 4.640 -0.000 0.000 0.236 205 D C -0.635 175.675 176.300 0.017 0.000 1.146 205 D CA 0.953 54.960 54.000 0.013 0.000 0.662 205 D CB -0.392 40.414 40.800 0.010 0.000 1.059 205 D HN 0.597 nan 8.370 nan 0.000 0.428 206 R N 0.127 120.640 120.500 0.022 0.000 2.795 206 R HA 0.344 4.684 4.340 -0.000 0.000 0.275 206 R C -0.592 175.731 176.300 0.038 0.000 0.981 206 R CA -0.904 55.213 56.100 0.028 0.000 0.917 206 R CB 1.630 31.947 30.300 0.029 0.000 1.202 206 R HN -0.154 nan 8.270 nan 0.000 0.469 207 D N 1.009 121.435 120.400 0.042 0.000 2.341 207 D HA 0.298 4.938 4.640 -0.000 0.000 0.245 207 D C -0.602 175.747 176.300 0.081 0.000 1.106 207 D CA 0.070 54.103 54.000 0.055 0.000 0.905 207 D CB 1.469 42.296 40.800 0.045 0.000 1.202 207 D HN 0.031 nan 8.370 nan 0.000 0.426 208 V N 2.598 122.575 119.914 0.104 0.000 2.709 208 V HA 0.347 4.467 4.120 -0.000 0.000 0.308 208 V C -0.879 175.351 176.094 0.225 0.000 1.062 208 V CA -0.966 61.417 62.300 0.139 0.000 0.901 208 V CB 1.911 33.792 31.823 0.097 0.000 1.003 208 V HN 0.346 nan 8.190 nan 0.000 0.425 209 F N 5.885 125.869 119.950 0.057 0.000 2.366 209 F HA 0.639 5.166 4.527 -0.000 0.000 0.366 209 F C -0.303 175.537 175.800 0.067 0.000 1.096 209 F CA -1.327 56.710 58.000 0.061 0.000 1.060 209 F CB 0.649 39.687 39.000 0.063 0.000 1.282 209 F HN 0.347 nan 8.300 nan 0.000 0.450 210 I N 6.676 127.135 120.570 -0.185 0.000 2.342 210 I HA 0.386 4.556 4.170 -0.000 0.000 0.291 210 I C -0.561 175.257 176.117 -0.498 0.000 1.010 210 I CA -0.839 60.318 61.300 -0.239 0.000 1.308 210 I CB 1.348 39.293 38.000 -0.091 0.000 1.400 210 I HN 0.321 nan 8.210 nan 0.000 0.488 211 V N 6.310 125.956 119.914 -0.447 0.000 2.709 211 V HA 0.588 4.708 4.120 -0.000 0.000 0.308 211 V C -1.311 174.692 176.094 -0.153 0.000 1.062 211 V CA -0.106 61.933 62.300 -0.435 0.000 0.901 211 V CB 2.264 33.735 31.823 -0.587 0.000 1.003 211 V HN 0.797 nan 8.190 nan 0.000 0.425 212 D N 2.181 122.484 120.400 -0.162 0.000 2.664 212 D HA 0.360 5.000 4.640 -0.000 0.000 0.292 212 D C 0.072 176.174 176.300 -0.329 0.000 1.214 212 D CA 0.170 54.123 54.000 -0.077 0.000 0.932 212 D CB 2.381 43.174 40.800 -0.012 0.000 1.420 212 D HN 0.631 nan 8.370 nan 0.000 0.471 213 D N -0.253 119.943 120.400 -0.341 0.000 2.216 213 D HA 0.065 4.705 4.640 -0.000 0.000 0.208 213 D C 0.707 176.924 176.300 -0.139 0.000 0.960 213 D CA 0.769 54.500 54.000 -0.449 0.000 0.861 213 D CB 0.826 41.421 40.800 -0.342 0.000 0.985 213 D HN 0.389 nan 8.370 nan 0.000 0.493 214 I N -0.094 120.474 120.570 -0.004 0.000 2.769 214 I HA 0.401 4.571 4.170 -0.000 0.000 0.298 214 I C -0.849 175.248 176.117 -0.033 0.000 1.128 214 I CA -1.037 60.274 61.300 0.018 0.000 1.031 214 I CB 2.984 41.039 38.000 0.092 0.000 1.235 214 I HN -0.243 nan 8.210 nan 0.000 0.423 215 I N 3.404 123.925 120.570 -0.082 0.000 2.517 215 I HA 0.254 4.424 4.170 -0.000 0.000 0.280 215 I C 0.249 176.289 176.117 -0.128 0.000 1.061 215 I CA 0.133 61.378 61.300 -0.093 0.000 1.091 215 I CB 1.767 39.705 38.000 -0.103 0.000 1.205 215 I HN 0.589 nan 8.210 nan 0.000 0.459 216 S N 2.234 117.867 115.700 -0.111 0.000 2.339 216 S HA -0.014 4.456 4.470 -0.000 0.000 0.189 216 S C 1.744 176.285 174.600 -0.099 0.000 0.966 216 S CA 0.752 58.876 58.200 -0.127 0.000 0.925 216 S CB 0.136 63.271 63.200 -0.108 0.000 0.890 216 S HN 0.647 nan 8.310 nan 0.000 0.539 217 T N 0.432 114.940 114.554 -0.075 0.000 2.857 217 T HA 0.192 4.542 4.350 -0.000 0.000 0.266 217 T C 1.496 176.160 174.700 -0.060 0.000 1.048 217 T CA 1.420 63.484 62.100 -0.060 0.000 1.139 217 T CB -0.559 68.281 68.868 -0.047 0.000 0.874 217 T HN 0.699 nan 8.240 nan 0.000 0.455 218 G N -0.065 108.698 108.800 -0.061 0.000 2.213 218 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.236 218 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.236 218 G C 1.137 176.011 174.900 -0.044 0.000 0.991 218 G CA 0.337 45.400 45.100 -0.063 0.000 0.629 218 G HN 0.680 nan 8.290 nan 0.000 0.517 219 G N 0.255 109.035 108.800 -0.033 0.000 2.480 219 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.216 219 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.216 219 G C 1.706 176.599 174.900 -0.013 0.000 1.200 219 G CA 2.531 47.619 45.100 -0.020 0.000 0.782 219 G HN 0.718 nan 8.290 nan 0.000 0.554 220 T N 1.158 115.707 114.554 -0.008 0.000 2.653 220 T HA -0.175 4.175 4.350 -0.000 0.000 0.268 220 T C 2.481 177.180 174.700 -0.001 0.000 1.035 220 T CA 1.544 63.647 62.100 0.004 0.000 1.154 220 T CB -0.201 68.676 68.868 0.014 0.000 0.862 220 T HN 0.015 nan 8.240 nan 0.000 0.441 221 M N 0.923 120.514 119.600 -0.015 0.000 2.066 221 M HA 0.023 4.503 4.480 -0.000 0.000 0.259 221 M C 2.907 179.195 176.300 -0.019 0.000 1.074 221 M CA 1.763 57.050 55.300 -0.023 0.000 1.114 221 M CB -1.563 31.010 32.600 -0.045 0.000 1.306 221 M HN 0.322 nan 8.290 nan 0.000 0.411 222 A N -0.535 122.269 122.820 -0.026 0.000 1.958 222 A HA -0.205 4.115 4.320 -0.000 0.000 0.221 222 A C 2.311 179.891 177.584 -0.006 0.000 1.178 222 A CA 2.532 54.558 52.037 -0.019 0.000 0.642 222 A CB -1.246 17.740 19.000 -0.023 0.000 0.816 222 A HN 0.544 nan 8.150 nan 0.000 0.453 223 T N -0.198 114.353 114.554 -0.004 0.000 2.674 223 T HA -0.000 4.350 4.350 -0.000 0.000 0.265 223 T C 2.276 176.979 174.700 0.005 0.000 1.039 223 T CA 1.778 63.879 62.100 0.002 0.000 1.150 223 T CB -0.507 68.363 68.868 0.004 0.000 0.864 223 T HN 0.646 nan 8.240 nan 0.000 0.427 224 A N 0.859 123.683 122.820 0.005 0.000 1.917 224 A HA -0.107 4.213 4.320 -0.000 0.000 0.219 224 A C 2.562 180.152 177.584 0.010 0.000 1.182 224 A CA 1.765 53.807 52.037 0.008 0.000 0.633 224 A CB -1.113 17.892 19.000 0.009 0.000 0.819 224 A HN 0.374 nan 8.150 nan 0.000 0.448 225 V N -0.107 119.812 119.914 0.010 0.000 2.295 225 V HA -0.282 3.838 4.120 -0.000 0.000 0.246 225 V C 2.472 178.577 176.094 0.019 0.000 1.049 225 V CA 2.398 64.708 62.300 0.017 0.000 1.024 225 V CB -0.709 31.125 31.823 0.018 0.000 0.648 225 V HN 0.548 nan 8.190 nan 0.000 0.447 226 K N -0.550 119.858 120.400 0.014 0.000 2.032 226 K HA -0.200 4.120 4.320 -0.000 0.000 0.209 226 K C 2.069 178.677 176.600 0.012 0.000 1.048 226 K CA 1.435 57.730 56.287 0.015 0.000 0.927 226 K CB -0.374 32.133 32.500 0.011 0.000 0.712 226 K HN 0.188 nan 8.250 nan 0.000 0.441 227 L N 1.113 122.341 121.223 0.009 0.000 1.970 227 L HA -0.195 4.145 4.340 -0.000 0.000 0.212 227 L C 2.231 179.106 176.870 0.008 0.000 1.071 227 L CA 1.578 56.422 54.840 0.006 0.000 0.751 227 L CB -0.892 41.168 42.059 0.003 0.000 0.889 227 L HN 0.180 nan 8.230 nan 0.000 0.432 228 L N -0.922 120.307 121.223 0.011 0.000 2.051 228 L HA -0.289 4.051 4.340 -0.000 0.000 0.214 228 L C 2.678 179.558 176.870 0.017 0.000 1.076 228 L CA 1.195 56.044 54.840 0.015 0.000 0.758 228 L CB -0.606 41.466 42.059 0.021 0.000 0.890 228 L HN 0.263 nan 8.230 nan 0.000 0.433 229 K N 0.102 120.514 120.400 0.020 0.000 2.057 229 K HA -0.191 4.129 4.320 -0.000 0.000 0.207 229 K C 1.963 178.573 176.600 0.016 0.000 1.049 229 K CA 1.370 57.669 56.287 0.021 0.000 0.931 229 K CB -0.206 32.308 32.500 0.023 0.000 0.714 229 K HN 0.403 nan 8.250 nan 0.000 0.440 230 E N 0.547 120.755 120.200 0.012 0.000 2.204 230 E HA -0.138 4.212 4.350 -0.000 0.000 0.194 230 E C 1.228 177.832 176.600 0.007 0.000 0.989 230 E CA 0.664 57.069 56.400 0.009 0.000 0.824 230 E CB 0.144 29.848 29.700 0.007 0.000 0.756 230 E HN 0.319 nan 8.360 nan 0.000 0.477 231 Q N -0.713 119.091 119.800 0.007 0.000 2.282 231 Q HA 0.106 4.446 4.340 -0.000 0.000 0.205 231 Q C 0.432 176.436 176.000 0.007 0.000 0.915 231 Q CA 0.317 56.122 55.803 0.004 0.000 0.949 231 Q CB 0.796 29.535 28.738 0.002 0.000 1.035 231 Q HN 0.327 nan 8.270 nan 0.000 0.484 232 G N 0.677 109.483 108.800 0.010 0.000 2.225 232 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.264 232 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.264 232 G C 0.116 175.026 174.900 0.016 0.000 1.060 232 G CA 0.032 45.139 45.100 0.012 0.000 0.833 232 G HN 0.519 nan 8.290 nan 0.000 0.498 233 A N -0.761 122.070 122.820 0.020 0.000 2.386 233 A HA 0.729 5.049 4.320 -0.000 0.000 0.248 233 A C 1.072 178.673 177.584 0.028 0.000 1.082 233 A CA 0.912 52.965 52.037 0.026 0.000 0.789 233 A CB 0.610 19.629 19.000 0.032 0.000 1.025 233 A HN 0.488 nan 8.150 nan 0.000 0.490 234 K N 0.764 121.183 120.400 0.032 0.000 3.730 234 K HA 0.189 4.509 4.320 -0.000 0.000 0.166 234 K C 0.300 176.923 176.600 0.038 0.000 1.148 234 K CA -0.363 55.942 56.287 0.030 0.000 1.638 234 K CB -0.115 32.400 32.500 0.026 0.000 2.264 234 K HN 0.638 nan 8.250 nan 0.000 0.518 235 K N 1.971 122.395 120.400 0.040 0.000 2.349 235 K HA 0.167 4.487 4.320 -0.000 0.000 0.288 235 K C -0.927 175.715 176.600 0.071 0.000 1.058 235 K CA 0.116 56.432 56.287 0.050 0.000 0.953 235 K CB 0.128 32.651 32.500 0.040 0.000 0.997 235 K HN 0.277 nan 8.250 nan 0.000 0.477 236 I N 6.479 127.098 120.570 0.082 0.000 2.406 236 I HA 0.326 4.496 4.170 -0.000 0.000 0.290 236 I C -0.332 175.864 176.117 0.132 0.000 0.999 236 I CA -0.802 60.560 61.300 0.103 0.000 1.124 236 I CB 1.560 39.609 38.000 0.082 0.000 1.289 236 I HN 0.517 nan 8.210 nan 0.000 0.441 237 I N 5.353 126.034 120.570 0.186 0.000 2.433 237 I HA 0.551 4.721 4.170 -0.000 0.000 0.292 237 I C -0.038 176.213 176.117 0.223 0.000 1.001 237 I CA -0.576 60.864 61.300 0.233 0.000 1.119 237 I CB 2.030 40.211 38.000 0.301 0.000 1.289 237 I HN 0.588 nan 8.210 nan 0.000 0.438 238 A N 5.455 128.359 122.820 0.139 0.000 2.287 238 A HA 0.884 5.204 4.320 -0.000 0.000 0.317 238 A C -0.477 177.126 177.584 0.031 0.000 1.220 238 A CA -0.390 51.664 52.037 0.029 0.000 0.835 238 A CB 1.045 20.041 19.000 -0.008 0.000 1.180 238 A HN 0.780 nan 8.150 nan 0.000 0.500 239 A N 1.262 124.044 122.820 -0.063 0.000 2.374 239 A HA 0.830 5.150 4.320 -0.000 0.000 0.317 239 A C -0.175 177.327 177.584 -0.137 0.000 1.094 239 A CA -0.075 51.944 52.037 -0.030 0.000 0.765 239 A CB 0.809 19.903 19.000 0.158 0.000 1.268 239 A HN 2.272 nan 8.150 nan 0.000 0.438 240 C N -0.303 118.919 119.300 -0.130 0.000 3.173 240 C HA 0.716 5.176 4.460 -0.000 0.000 0.310 240 C C 0.970 175.827 174.990 -0.221 0.000 1.306 240 C CA -0.281 58.624 59.018 -0.189 0.000 1.426 240 C CB 0.598 28.247 27.740 -0.152 0.000 1.800 240 C HN 0.678 nan 8.230 nan 0.000 0.470 241 V N 0.450 120.158 119.914 -0.344 0.000 2.379 241 V HA 0.020 4.140 4.120 -0.000 0.000 0.243 241 V C 0.927 176.766 176.094 -0.425 0.000 1.035 241 V CA 1.454 63.482 62.300 -0.454 0.000 1.035 241 V CB -0.661 30.729 31.823 -0.721 0.000 0.673 241 V HN 0.861 nan 8.190 nan 0.000 0.457 242 H N 1.788 120.813 119.070 -0.076 0.000 2.700 242 H HA 0.273 4.829 4.556 -0.000 0.000 0.269 242 H C -2.388 172.795 175.328 -0.243 0.000 1.222 242 H CA -2.613 53.375 56.048 -0.099 0.000 1.254 242 H CB 0.412 30.175 29.762 0.002 0.000 1.413 242 H HN 0.298 nan 8.280 nan 0.000 0.507 243 P HA 0.006 nan 4.420 nan 0.000 0.230 243 P C 1.122 178.235 177.300 -0.312 0.000 1.791 243 P CA -0.061 62.946 63.100 -0.156 0.000 1.020 243 P CB 0.082 31.748 31.700 -0.056 0.000 1.977 244 V N 2.201 121.750 119.914 -0.608 0.000 2.407 244 V HA -0.227 3.893 4.120 -0.000 0.000 0.248 244 V C 1.612 177.518 176.094 -0.313 0.000 1.055 244 V CA 0.846 62.603 62.300 -0.905 0.000 1.049 244 V CB -1.137 30.225 31.823 -0.769 0.000 0.662 244 V HN 0.386 nan 8.190 nan 0.000 0.455 245 L N 0.206 121.305 121.223 -0.207 0.000 3.963 245 L HA -0.222 4.118 4.340 -0.000 0.000 0.522 245 L C 0.043 176.870 176.870 -0.071 0.000 1.097 245 L CA 0.158 54.928 54.840 -0.116 0.000 0.727 245 L CB -1.622 40.384 42.059 -0.088 0.000 1.193 245 L HN 0.274 nan 8.230 nan 0.000 0.757 246 I N 1.384 121.908 120.570 -0.076 0.000 2.634 246 I HA 0.295 4.465 4.170 -0.000 0.000 0.284 246 I C 1.763 177.860 176.117 -0.033 0.000 1.124 246 I CA 1.010 62.284 61.300 -0.043 0.000 1.417 246 I CB 0.879 38.849 38.000 -0.049 0.000 1.396 246 I HN 0.679 nan 8.210 nan 0.000 0.571 247 G N 5.242 114.032 108.800 -0.016 0.000 2.660 247 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.321 247 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.321 247 G C 0.420 175.313 174.900 -0.013 0.000 1.246 247 G CA 0.674 45.767 45.100 -0.011 0.000 1.000 247 G HN 0.892 nan 8.290 nan 0.000 0.550 248 D N 1.549 121.940 120.400 -0.015 0.000 2.395 248 D HA 0.567 5.207 4.640 -0.000 0.000 0.226 248 D C 1.916 178.195 176.300 -0.036 0.000 1.146 248 D CA 1.395 55.386 54.000 -0.014 0.000 0.830 248 D CB -0.312 40.486 40.800 -0.003 0.000 0.958 248 D HN 0.860 nan 8.370 nan 0.000 0.501 249 A N 0.937 123.724 122.820 -0.055 0.000 1.884 249 A HA -0.202 4.118 4.320 -0.000 0.000 0.219 249 A C 2.213 179.711 177.584 -0.143 0.000 1.197 249 A CA 1.260 53.245 52.037 -0.087 0.000 0.637 249 A CB -0.874 18.071 19.000 -0.092 0.000 0.827 249 A HN 0.388 nan 8.150 nan 0.000 0.450 250 L N -0.238 120.886 121.223 -0.166 0.000 2.042 250 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 250 L C 2.685 179.343 176.870 -0.354 0.000 1.076 250 L CA 1.738 56.370 54.840 -0.346 0.000 0.749 250 L CB -0.591 41.342 42.059 -0.211 0.000 0.893 250 L HN 0.653 nan 8.230 nan 0.000 0.432 251 N N 0.500 119.163 118.700 -0.062 0.000 2.166 251 N HA -0.251 4.489 4.740 -0.000 0.000 0.186 251 N C 1.881 177.403 175.510 0.021 0.000 1.019 251 N CA 1.324 54.417 53.050 0.071 0.000 0.856 251 N CB 0.092 38.623 38.487 0.072 0.000 0.993 251 N HN 0.311 nan 8.380 nan 0.000 0.426 252 K N 0.657 121.032 120.400 -0.041 0.000 2.026 252 K HA -0.068 4.252 4.320 -0.000 0.000 0.208 252 K C 2.302 178.874 176.600 -0.047 0.000 1.048 252 K CA 0.929 57.195 56.287 -0.034 0.000 0.929 252 K CB -0.016 32.456 32.500 -0.047 0.000 0.713 252 K HN 0.176 nan 8.250 nan 0.000 0.439 253 L N -0.404 120.739 121.223 -0.132 0.000 2.027 253 L HA -0.182 4.158 4.340 -0.000 0.000 0.206 253 L C 2.332 179.182 176.870 -0.032 0.000 1.074 253 L CA 1.388 56.148 54.840 -0.134 0.000 0.745 253 L CB -0.665 41.239 42.059 -0.257 0.000 0.898 253 L HN 0.277 nan 8.230 nan 0.000 0.433 254 Y N -0.158 120.149 120.300 0.011 0.000 2.165 254 Y HA -0.261 4.289 4.550 -0.000 0.000 0.286 254 Y C 2.931 178.839 175.900 0.013 0.000 1.155 254 Y CA 0.915 59.023 58.100 0.014 0.000 1.164 254 Y CB -0.200 38.268 38.460 0.014 0.000 0.978 254 Y HN 0.161 nan 8.280 nan 0.000 0.513 255 S N -0.016 115.782 115.700 0.163 0.000 2.368 255 S HA -0.175 4.295 4.470 -0.000 0.000 0.224 255 S C 2.236 176.876 174.600 0.067 0.000 1.029 255 S CA 0.833 59.090 58.200 0.094 0.000 0.988 255 S CB -0.485 62.754 63.200 0.065 0.000 0.838 255 S HN 0.510 nan 8.310 nan 0.000 0.462 256 A N 0.571 123.423 122.820 0.053 0.000 2.076 256 A HA 0.286 4.606 4.320 -0.000 0.000 0.220 256 A C 1.736 179.350 177.584 0.049 0.000 1.160 256 A CA 1.435 53.494 52.037 0.038 0.000 0.653 256 A CB -0.822 18.190 19.000 0.021 0.000 0.801 256 A HN 1.038 nan 8.150 nan 0.000 0.455 257 G N -1.760 107.086 108.800 0.075 0.000 2.148 257 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.157 257 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.157 257 G C 0.242 175.198 174.900 0.094 0.000 1.012 257 G CA 0.200 45.347 45.100 0.078 0.000 0.677 257 G HN 1.632 nan 8.290 nan 0.000 0.506 258 V N -1.265 118.723 119.914 0.124 0.000 2.811 258 V HA 0.710 4.830 4.120 -0.000 0.000 0.302 258 V C 1.455 177.649 176.094 0.167 0.000 1.063 258 V CA 0.812 63.193 62.300 0.135 0.000 1.088 258 V CB 1.744 33.644 31.823 0.128 0.000 0.982 258 V HN 0.237 nan 8.190 nan 0.000 0.485 259 E N 1.712 121.993 120.200 0.134 0.000 2.158 259 E HA 0.062 4.412 4.350 -0.000 0.000 0.191 259 E C 0.665 177.351 176.600 0.143 0.000 0.982 259 E CA 1.495 57.962 56.400 0.111 0.000 0.823 259 E CB 0.225 29.977 29.700 0.088 0.000 0.766 259 E HN 0.988 nan 8.360 nan 0.000 0.468 260 E N -1.553 118.766 120.200 0.199 0.000 2.401 260 E HA 0.299 4.649 4.350 -0.000 0.000 0.283 260 E C -1.767 174.974 176.600 0.234 0.000 1.053 260 E CA -0.619 55.930 56.400 0.247 0.000 0.842 260 E CB 1.181 31.001 29.700 0.200 0.000 1.222 260 E HN -0.115 nan 8.360 nan 0.000 0.429 261 V N 2.925 122.982 119.914 0.239 0.000 2.495 261 V HA 0.661 4.781 4.120 -0.000 0.000 0.298 261 V C -0.650 175.498 176.094 0.090 0.000 1.031 261 V CA -0.733 61.630 62.300 0.106 0.000 0.871 261 V CB 1.502 33.309 31.823 -0.025 0.000 0.988 261 V HN 0.487 nan 8.190 nan 0.000 0.432 262 V N 3.869 123.810 119.914 0.044 0.000 2.841 262 V HA 1.015 5.135 4.120 -0.000 0.000 0.310 262 V C 0.056 176.102 176.094 -0.081 0.000 1.090 262 V CA 0.466 62.739 62.300 -0.045 0.000 0.930 262 V CB 1.981 33.729 31.823 -0.125 0.000 1.014 262 V HN 1.028 nan 8.190 nan 0.000 0.425 263 G N 2.990 111.722 108.800 -0.113 0.000 2.949 263 G HA2 0.758 4.718 3.960 -0.000 0.000 0.285 263 G HA3 0.758 4.718 3.960 -0.000 0.000 0.285 263 G C -0.353 174.480 174.900 -0.113 0.000 1.395 263 G CA 0.033 45.072 45.100 -0.103 0.000 0.901 263 G HN 1.136 nan 8.290 nan 0.000 0.519 264 T N -2.604 111.900 114.554 -0.083 0.000 2.889 264 T HA 0.462 4.812 4.350 -0.000 0.000 0.278 264 T C 0.105 174.802 174.700 -0.006 0.000 0.995 264 T CA 0.158 62.221 62.100 -0.061 0.000 0.966 264 T CB 1.840 70.669 68.868 -0.065 0.000 1.237 264 T HN 0.462 nan 8.240 nan 0.000 0.591 265 D N -0.343 120.061 120.400 0.006 0.000 2.434 265 D HA 0.063 4.703 4.640 -0.000 0.000 0.232 265 D C 1.534 177.872 176.300 0.063 0.000 1.166 265 D CA 0.051 54.068 54.000 0.028 0.000 0.830 265 D CB -0.604 40.204 40.800 0.014 0.000 0.960 265 D HN 0.686 nan 8.370 nan 0.000 0.497 266 T N -3.539 111.087 114.554 0.120 0.000 3.014 266 T HA -0.007 4.343 4.350 -0.000 0.000 0.263 266 T C 0.310 175.147 174.700 0.229 0.000 1.078 266 T CA 0.234 62.459 62.100 0.207 0.000 1.135 266 T CB -0.391 68.707 68.868 0.385 0.000 0.895 266 T HN 0.263 nan 8.240 nan 0.000 0.480 267 Y N 0.718 121.033 120.300 0.026 0.000 2.331 267 Y HA 0.524 5.074 4.550 -0.000 0.000 0.326 267 Y C -1.036 174.819 175.900 -0.075 0.000 1.020 267 Y CA -1.951 56.096 58.100 -0.088 0.000 1.136 267 Y CB 1.346 39.669 38.460 -0.229 0.000 1.157 267 Y HN 0.074 nan 8.280 nan 0.000 0.444 268 L N 6.579 127.709 121.223 -0.154 0.000 2.534 268 L HA 0.334 4.674 4.340 -0.000 0.000 0.271 268 L C -0.294 176.593 176.870 0.028 0.000 1.178 268 L CA 0.812 55.608 54.840 -0.072 0.000 0.907 268 L CB -0.239 41.737 42.059 -0.138 0.000 1.164 268 L HN 0.691 nan 8.230 nan 0.000 0.482 269 S N 1.920 117.655 115.700 0.057 0.000 2.671 269 S HA 0.455 4.924 4.470 -0.000 0.000 0.277 269 S C 0.391 175.011 174.600 0.033 0.000 1.165 269 S CA -0.754 57.485 58.200 0.064 0.000 0.822 269 S CB 0.970 64.216 63.200 0.077 0.000 1.150 269 S HN 0.614 nan 8.310 nan 0.000 0.479 270 E N -0.060 120.162 120.200 0.036 0.000 2.478 270 E HA 0.014 4.364 4.350 -0.000 0.000 0.198 270 E C 0.983 177.609 176.600 0.043 0.000 1.046 270 E CA 1.032 57.456 56.400 0.040 0.000 0.870 270 E CB -0.080 29.654 29.700 0.057 0.000 0.818 270 E HN 0.587 nan 8.360 nan 0.000 0.527 271 V N -3.007 116.925 119.914 0.031 0.000 3.078 271 V HA 0.245 4.365 4.120 -0.000 0.000 0.344 271 V C 0.329 176.408 176.094 -0.026 0.000 1.409 271 V CA -0.530 61.780 62.300 0.017 0.000 1.146 271 V CB 0.865 32.706 31.823 0.031 0.000 1.126 271 V HN -0.118 nan 8.190 nan 0.000 0.513 272 S N 2.464 118.155 115.700 -0.015 0.000 4.120 272 S HA 0.266 4.736 4.470 -0.000 0.000 0.215 272 S C 1.276 175.844 174.600 -0.054 0.000 1.347 272 S CA -0.190 57.992 58.200 -0.029 0.000 0.889 272 S CB -0.098 63.102 63.200 0.001 0.000 1.585 272 S HN 0.528 nan 8.310 nan 0.000 0.447 273 K N 0.691 121.022 120.400 -0.115 0.000 2.137 273 K HA 0.090 4.410 4.320 -0.000 0.000 0.202 273 K C 0.576 177.083 176.600 -0.153 0.000 1.052 273 K CA 0.577 56.778 56.287 -0.144 0.000 0.961 273 K CB 0.129 32.471 32.500 -0.263 0.000 0.741 273 K HN 0.303 nan 8.250 nan 0.000 0.452 274 V N 1.746 121.542 119.914 -0.196 0.000 2.509 274 V HA 0.118 4.238 4.120 -0.000 0.000 0.284 274 V C 0.322 176.379 176.094 -0.060 0.000 1.047 274 V CA -0.497 61.725 62.300 -0.129 0.000 0.952 274 V CB 1.592 33.321 31.823 -0.155 0.000 0.988 274 V HN 0.088 nan 8.190 nan 0.000 0.469 275 S N 2.391 118.075 115.700 -0.028 0.000 2.578 275 S HA 0.446 4.916 4.470 -0.000 0.000 0.283 275 S C 0.490 175.082 174.600 -0.013 0.000 1.195 275 S CA -0.344 57.849 58.200 -0.012 0.000 1.050 275 S CB 1.649 64.848 63.200 -0.001 0.000 1.012 275 S HN 0.867 nan 8.310 nan 0.000 0.511 276 V N 2.422 122.332 119.914 -0.008 0.000 3.376 276 V HA 0.473 4.593 4.120 -0.000 0.000 0.313 276 V C 1.702 177.788 176.094 -0.012 0.000 1.393 276 V CA 0.480 62.774 62.300 -0.009 0.000 1.125 276 V CB -0.713 31.110 31.823 0.000 0.000 1.037 276 V HN 0.824 nan 8.190 nan 0.000 0.440 277 A N 1.297 124.108 122.820 -0.015 0.000 1.873 277 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 277 A C 2.037 179.601 177.584 -0.033 0.000 1.193 277 A CA 2.514 54.535 52.037 -0.026 0.000 0.629 277 A CB -0.572 18.406 19.000 -0.035 0.000 0.826 277 A HN 0.573 nan 8.150 nan 0.000 0.447 278 E N -0.519 119.663 120.200 -0.029 0.000 2.110 278 E HA -0.100 4.250 4.350 -0.000 0.000 0.193 278 E C 1.970 178.552 176.600 -0.029 0.000 0.988 278 E CA 1.212 57.594 56.400 -0.030 0.000 0.804 278 E CB -0.370 29.316 29.700 -0.023 0.000 0.745 278 E HN 0.355 nan 8.360 nan 0.000 0.458 279 V N 0.731 120.631 119.914 -0.025 0.000 2.407 279 V HA -0.253 3.867 4.120 -0.000 0.000 0.248 279 V C 2.106 178.179 176.094 -0.036 0.000 1.055 279 V CA 1.568 63.853 62.300 -0.026 0.000 1.049 279 V CB -0.410 31.401 31.823 -0.019 0.000 0.662 279 V HN 0.277 nan 8.190 nan 0.000 0.455 280 I N -0.492 120.057 120.570 -0.036 0.000 2.286 280 I HA -0.157 4.013 4.170 -0.000 0.000 0.245 280 I C 2.360 178.448 176.117 -0.050 0.000 1.104 280 I CA 0.990 62.263 61.300 -0.044 0.000 1.397 280 I CB -0.348 37.630 38.000 -0.037 0.000 1.072 280 I HN 0.127 nan 8.210 nan 0.000 0.417 281 V N 0.912 120.799 119.914 -0.045 0.000 2.392 281 V HA -0.306 3.814 4.120 -0.000 0.000 0.249 281 V C 1.851 177.917 176.094 -0.047 0.000 1.059 281 V CA 1.915 64.187 62.300 -0.047 0.000 1.051 281 V CB -0.716 31.079 31.823 -0.046 0.000 0.658 281 V HN 0.433 nan 8.190 nan 0.000 0.455 282 D N -0.113 120.260 120.400 -0.046 0.000 2.269 282 D HA -0.020 4.620 4.640 -0.000 0.000 0.208 282 D C 1.835 178.100 176.300 -0.058 0.000 0.963 282 D CA 0.872 54.844 54.000 -0.047 0.000 0.864 282 D CB 0.065 40.840 40.800 -0.042 0.000 0.936 282 D HN 0.395 nan 8.370 nan 0.000 0.505 283 L N 0.110 121.292 121.223 -0.067 0.000 2.567 283 L HA 0.156 4.496 4.340 -0.000 0.000 0.225 283 L C 1.140 177.962 176.870 -0.080 0.000 1.119 283 L CA -0.011 54.777 54.840 -0.086 0.000 0.871 283 L CB 0.116 42.111 42.059 -0.107 0.000 1.036 283 L HN -0.111 nan 8.230 nan 0.000 0.459 284 L N 0.000 121.185 121.223 -0.064 0.000 2.949 284 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 284 L CA 0.000 54.806 54.840 -0.056 0.000 0.813 284 L CB 0.000 42.030 42.059 -0.049 0.000 0.961 284 L HN 0.000 nan 8.230 nan 0.000 0.502