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 3mlt_1_E DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGE VKQPGQSLKI ScKSSGYNFL DSWIGWVRQI PGKGLEWIGI DATA SEQUENCE IPDDSDAHYS PSFEGQVTMS VDKSISTAYL QLQASDTGKY FcTRLYLFEF DATA SEQUENCE DLWGQGTMIL VSSGTTKGPS VFPLAPXXXX XXXGTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYIcNVNH DATA SEQUENCE KPSNTKVDKK VEPKS 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 0.000 176.648 176.600 0.080 0.000 1.382 1 E CA 0.000 56.432 56.400 0.054 0.000 0.976 1 E CB 0.000 29.728 29.700 0.047 0.000 0.812 2 V N 1.875 121.849 119.914 0.099 0.000 2.540 2 V HA 0.377 4.497 4.120 -0.001 0.000 0.297 2 V C 0.052 176.221 176.094 0.125 0.000 1.024 2 V CA 1.351 63.739 62.300 0.147 0.000 1.105 2 V CB -0.353 31.536 31.823 0.109 0.000 0.938 2 V HN 0.681 nan 8.190 nan 0.000 0.482 3 Q N 4.835 124.739 119.800 0.173 0.000 2.829 3 Q HA 0.613 4.952 4.340 -0.001 0.000 0.296 3 Q C -2.163 173.920 176.000 0.138 0.000 0.893 3 Q CA -1.049 54.830 55.803 0.126 0.000 0.772 3 Q CB 1.697 30.484 28.738 0.081 0.000 1.489 3 Q HN 0.466 nan 8.270 nan 0.000 0.420 4 L N 1.714 122.990 121.223 0.089 0.000 2.372 4 L HA 0.634 4.973 4.340 -0.001 0.000 0.273 4 L C -1.145 175.743 176.870 0.030 0.000 0.989 4 L CA -1.071 53.796 54.840 0.046 0.000 0.841 4 L CB 2.111 44.183 42.059 0.021 0.000 1.225 4 L HN 0.489 nan 8.230 nan 0.000 0.414 5 V N 3.111 123.025 119.914 0.000 0.000 2.357 5 V HA 0.348 4.468 4.120 -0.001 0.000 0.284 5 V C 0.007 176.102 176.094 0.002 0.000 1.018 5 V CA -0.592 61.712 62.300 0.008 0.000 0.841 5 V CB 1.729 33.552 31.823 -0.001 0.000 0.991 5 V HN 0.684 nan 8.190 nan 0.000 0.437 6 E N 2.180 122.397 120.200 0.027 0.000 2.222 6 E HA 0.493 4.842 4.350 -0.001 0.000 0.272 6 E C -0.080 176.552 176.600 0.053 0.000 0.982 6 E CA -0.478 55.950 56.400 0.047 0.000 0.842 6 E CB 1.888 31.625 29.700 0.062 0.000 1.144 6 E HN 0.795 nan 8.360 nan 0.000 0.397 7 S N 0.583 116.328 115.700 0.074 0.000 2.589 7 S HA 0.286 4.755 4.470 -0.001 0.000 0.265 7 S C 0.687 175.319 174.600 0.053 0.000 1.342 7 S CA -0.634 57.605 58.200 0.065 0.000 1.005 7 S CB 0.885 64.134 63.200 0.082 0.000 0.909 7 S HN 0.593 nan 8.310 nan 0.000 0.555 8 G N -0.224 108.601 108.800 0.043 0.000 2.651 8 G HA2 0.487 4.446 3.960 -0.001 0.000 0.260 8 G HA3 0.487 4.446 3.960 -0.001 0.000 0.260 8 G C 0.530 175.453 174.900 0.037 0.000 1.216 8 G CA -0.489 44.632 45.100 0.035 0.000 0.913 8 G HN 1.032 nan 8.290 nan 0.000 0.535 9 G N -0.931 107.890 108.800 0.035 0.000 2.630 9 G HA2 0.441 4.400 3.960 -0.001 0.000 0.236 9 G HA3 0.441 4.400 3.960 -0.001 0.000 0.236 9 G C -0.293 174.634 174.900 0.044 0.000 1.248 9 G CA -0.136 44.989 45.100 0.042 0.000 0.844 9 G HN 0.473 nan 8.290 nan 0.000 0.588 10 E N -0.601 119.632 120.200 0.054 0.000 2.314 10 E HA 0.418 4.767 4.350 -0.001 0.000 0.272 10 E C -1.237 175.409 176.600 0.076 0.000 0.884 10 E CA -0.664 55.767 56.400 0.052 0.000 0.753 10 E CB 2.567 32.285 29.700 0.031 0.000 1.213 10 E HN 0.186 nan 8.360 nan 0.000 0.432 11 V N 3.274 123.239 119.914 0.087 0.000 2.407 11 V HA 0.393 4.513 4.120 -0.001 0.000 0.291 11 V C -0.423 175.724 176.094 0.089 0.000 1.018 11 V CA -0.767 61.607 62.300 0.123 0.000 0.842 11 V CB 1.421 33.362 31.823 0.197 0.000 0.996 11 V HN 0.400 nan 8.190 nan 0.000 0.426 12 K N 3.731 124.172 120.400 0.068 0.000 2.426 12 K HA 0.555 4.874 4.320 -0.001 0.000 0.251 12 K C -0.640 175.974 176.600 0.023 0.000 0.941 12 K CA -0.657 55.652 56.287 0.036 0.000 0.808 12 K CB 2.662 35.173 32.500 0.018 0.000 1.265 12 K HN 0.775 nan 8.250 nan 0.000 0.432 13 Q N 2.161 121.966 119.800 0.007 0.000 2.230 13 Q HA 0.406 4.745 4.340 -0.001 0.000 0.248 13 Q C -2.234 173.760 176.000 -0.011 0.000 0.915 13 Q CA -2.157 53.641 55.803 -0.010 0.000 0.900 13 Q CB 0.348 29.076 28.738 -0.018 0.000 1.229 13 Q HN 0.211 nan 8.270 nan 0.000 0.439 14 P HA -0.162 nan 4.420 nan 0.000 0.264 14 P C 0.727 178.018 177.300 -0.016 0.000 1.179 14 P CA 1.508 64.600 63.100 -0.014 0.000 0.763 14 P CB 0.307 31.996 31.700 -0.019 0.000 0.806 15 G N 1.250 110.040 108.800 -0.016 0.000 2.267 15 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.257 15 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.257 15 G C 0.237 175.126 174.900 -0.019 0.000 0.998 15 G CA -0.041 45.048 45.100 -0.018 0.000 0.620 15 G HN 0.630 nan 8.290 nan 0.000 0.529 16 Q N 0.890 120.680 119.800 -0.017 0.000 2.443 16 Q HA 0.518 4.858 4.340 -0.001 0.000 0.232 16 Q C 0.774 176.758 176.000 -0.026 0.000 1.026 16 Q CA 0.411 56.202 55.803 -0.019 0.000 0.924 16 Q CB 1.026 29.756 28.738 -0.015 0.000 1.256 16 Q HN 0.678 nan 8.270 nan 0.000 0.519 17 S N 0.493 116.174 115.700 -0.031 0.000 2.687 17 S HA 0.734 5.203 4.470 -0.001 0.000 0.283 17 S C -0.814 173.758 174.600 -0.047 0.000 1.170 17 S CA -0.818 57.357 58.200 -0.041 0.000 1.008 17 S CB 1.211 64.384 63.200 -0.044 0.000 1.026 17 S HN 0.440 nan 8.310 nan 0.000 0.541 18 L N 0.450 121.635 121.223 -0.064 0.000 2.505 18 L HA 0.635 4.975 4.340 -0.001 0.000 0.259 18 L C -1.299 175.514 176.870 -0.096 0.000 0.952 18 L CA -0.341 54.455 54.840 -0.073 0.000 0.840 18 L CB 2.112 44.123 42.059 -0.079 0.000 1.358 18 L HN 0.964 nan 8.230 nan 0.000 0.409 19 K N 5.998 126.348 120.400 -0.082 0.000 2.545 19 K HA 0.591 4.910 4.320 -0.001 0.000 0.252 19 K C -1.120 175.470 176.600 -0.017 0.000 0.948 19 K CA -0.644 55.594 56.287 -0.081 0.000 0.827 19 K CB 1.175 33.607 32.500 -0.113 0.000 1.128 19 K HN 0.743 nan 8.250 nan 0.000 0.429 20 I N 0.704 121.258 120.570 -0.026 0.000 2.566 20 I HA 0.513 4.683 4.170 -0.001 0.000 0.303 20 I C -0.093 176.168 176.117 0.240 0.000 0.983 20 I CA -0.503 60.835 61.300 0.064 0.000 1.235 20 I CB 1.866 39.864 38.000 -0.003 0.000 1.386 20 I HN 0.579 nan 8.210 nan 0.000 0.494 21 S N 4.192 120.048 115.700 0.260 0.000 2.689 21 S HA 0.673 5.143 4.470 -0.001 0.000 0.306 21 S C -0.684 174.019 174.600 0.172 0.000 1.104 21 S CA -0.705 57.625 58.200 0.217 0.000 0.973 21 S CB 1.703 65.006 63.200 0.172 0.000 1.121 21 S HN 0.992 nan 8.310 nan 0.000 0.523 22 c N 2.147 120.758 118.600 0.018 0.000 2.919 22 c HA 0.649 5.218 4.570 -0.001 0.000 0.337 22 c C -0.736 173.258 174.090 -0.161 0.000 1.039 22 c CA -0.576 55.722 56.329 -0.052 0.000 1.373 22 c CB -0.507 41.910 42.510 -0.155 0.000 1.843 22 c HN 1.076 nan 8.230 nan 0.000 0.493 23 K N 3.565 123.877 120.400 -0.146 0.000 2.312 23 K HA 0.537 4.857 4.320 -0.001 0.000 0.287 23 K C 0.091 176.569 176.600 -0.203 0.000 1.062 23 K CA 0.401 56.563 56.287 -0.208 0.000 0.934 23 K CB 0.934 33.351 32.500 -0.139 0.000 1.027 23 K HN 0.687 nan 8.250 nan 0.000 0.478 24 S N 3.048 118.530 115.700 -0.363 0.000 2.578 24 S HA 0.653 5.122 4.470 -0.001 0.000 0.283 24 S C -1.107 173.329 174.600 -0.272 0.000 1.195 24 S CA -0.302 57.723 58.200 -0.292 0.000 1.050 24 S CB 0.349 63.235 63.200 -0.524 0.000 1.012 24 S HN 0.807 nan 8.310 nan 0.000 0.511 25 S N 2.073 117.709 115.700 -0.106 0.000 2.547 25 S HA 0.683 5.153 4.470 -0.001 0.000 0.270 25 S C 0.357 174.987 174.600 0.049 0.000 1.150 25 S CA 0.049 58.190 58.200 -0.098 0.000 0.850 25 S CB 0.880 64.042 63.200 -0.064 0.000 1.118 25 S HN 2.071 nan 8.310 nan 0.000 0.461 26 G N 0.633 109.441 108.800 0.014 0.000 2.175 26 G HA2 -0.105 3.854 3.960 -0.001 0.000 0.244 26 G HA3 -0.105 3.854 3.960 -0.001 0.000 0.244 26 G C -0.273 174.760 174.900 0.223 0.000 0.982 26 G CA 0.792 45.963 45.100 0.118 0.000 0.641 26 G HN 2.122 nan 8.290 nan 0.000 0.527 27 Y N -2.339 117.997 120.300 0.061 0.000 2.705 27 Y HA 0.744 5.294 4.550 -0.001 0.000 0.332 27 Y C -0.415 175.554 175.900 0.115 0.000 1.221 27 Y CA -1.437 56.718 58.100 0.093 0.000 1.059 27 Y CB 0.355 38.892 38.460 0.129 0.000 1.298 27 Y HN -0.019 nan 8.280 nan 0.000 0.459 28 N N 1.877 120.703 118.700 0.209 0.000 2.434 28 N HA -0.022 4.717 4.740 -0.001 0.000 0.273 28 N C 0.281 175.836 175.510 0.075 0.000 1.210 28 N CA -0.052 53.060 53.050 0.104 0.000 0.992 28 N CB -0.534 38.040 38.487 0.144 0.000 1.355 28 N HN 0.758 nan 8.380 nan 0.000 0.495 29 F N 3.043 122.765 119.950 -0.381 0.000 2.225 29 F HA -0.132 4.394 4.527 -0.001 0.000 0.302 29 F C 1.302 177.036 175.800 -0.110 0.000 1.068 29 F CA 1.293 59.113 58.000 -0.300 0.000 1.327 29 F CB 0.193 39.000 39.000 -0.322 0.000 1.043 29 F HN 0.539 nan 8.300 nan 0.000 0.506 30 L N -0.448 120.731 121.223 -0.072 0.000 2.653 30 L HA 0.132 4.472 4.340 -0.001 0.000 0.232 30 L C -0.067 176.731 176.870 -0.120 0.000 1.169 30 L CA 0.337 55.086 54.840 -0.151 0.000 0.951 30 L CB -0.295 41.730 42.059 -0.058 0.000 1.181 30 L HN -0.014 nan 8.230 nan 0.000 0.460 31 D N 0.415 120.779 120.400 -0.061 0.000 3.078 31 D HA 0.178 4.817 4.640 -0.001 0.000 0.363 31 D C -0.411 175.946 176.300 0.095 0.000 1.391 31 D CA 0.013 54.030 54.000 0.028 0.000 0.754 31 D CB 0.599 41.464 40.800 0.107 0.000 1.238 31 D HN 0.161 nan 8.370 nan 0.000 0.500 32 S N -1.915 113.720 115.700 -0.109 0.000 2.686 32 S HA 0.496 4.966 4.470 -0.001 0.000 0.273 32 S C -1.424 173.005 174.600 -0.285 0.000 1.060 32 S CA -1.249 56.842 58.200 -0.181 0.000 0.845 32 S CB 0.193 63.172 63.200 -0.368 0.000 1.086 32 S HN 0.075 nan 8.310 nan 0.000 0.461 33 W N 0.524 121.657 121.300 -0.279 0.000 2.509 33 W HA 0.753 5.413 4.660 -0.001 0.000 0.351 33 W C -0.124 176.285 176.519 -0.182 0.000 1.107 33 W CA -0.969 56.263 57.345 -0.189 0.000 1.264 33 W CB 0.650 30.040 29.460 -0.117 0.000 1.312 33 W HN 0.531 nan 8.180 nan 0.000 0.608 34 I N 2.186 122.827 120.570 0.119 0.000 2.404 34 I HA 0.527 4.697 4.170 -0.001 0.000 0.293 34 I C 0.562 176.732 176.117 0.089 0.000 0.992 34 I CA -0.469 60.835 61.300 0.007 0.000 1.149 34 I CB 0.738 38.714 38.000 -0.040 0.000 1.315 34 I HN 0.541 nan 8.210 nan 0.000 0.446 35 G N 4.672 113.439 108.800 -0.055 0.000 2.511 35 G HA2 0.626 4.585 3.960 -0.001 0.000 0.318 35 G HA3 0.626 4.585 3.960 -0.001 0.000 0.318 35 G C -2.195 172.509 174.900 -0.327 0.000 1.210 35 G CA -0.433 44.655 45.100 -0.020 0.000 0.969 35 G HN 0.532 nan 8.290 nan 0.000 0.484 36 W N -0.086 121.157 121.300 -0.096 0.000 2.883 36 W HA 0.571 5.230 4.660 -0.001 0.000 0.335 36 W C -0.823 175.633 176.519 -0.105 0.000 1.083 36 W CA -0.651 56.634 57.345 -0.099 0.000 1.233 36 W CB 2.730 32.133 29.460 -0.095 0.000 1.412 36 W HN 0.323 nan 8.180 nan 0.000 0.490 37 V N 3.551 123.607 119.914 0.235 0.000 2.577 37 V HA 0.482 4.601 4.120 -0.001 0.000 0.303 37 V C -0.262 175.949 176.094 0.194 0.000 1.042 37 V CA -1.262 61.157 62.300 0.199 0.000 0.872 37 V CB 1.697 33.679 31.823 0.266 0.000 0.998 37 V HN 0.527 nan 8.190 nan 0.000 0.423 38 R N 3.331 123.822 120.500 -0.015 0.000 2.404 38 R HA 0.597 4.937 4.340 -0.001 0.000 0.291 38 R C -0.577 175.692 176.300 -0.051 0.000 1.025 38 R CA -0.420 55.523 56.100 -0.262 0.000 0.991 38 R CB 1.214 31.302 30.300 -0.353 0.000 1.053 38 R HN 0.804 nan 8.270 nan 0.000 0.479 39 Q N 4.945 124.690 119.800 -0.092 0.000 2.303 39 Q HA 0.300 4.639 4.340 -0.001 0.000 0.267 39 Q C -1.283 174.710 176.000 -0.011 0.000 1.011 39 Q CA -0.531 55.295 55.803 0.038 0.000 0.740 39 Q CB 1.358 30.209 28.738 0.189 0.000 1.250 39 Q HN 0.637 nan 8.270 nan 0.000 0.458 40 I N 6.295 126.873 120.570 0.014 0.000 2.395 40 I HA 0.295 4.464 4.170 -0.001 0.000 0.289 40 I C -1.906 174.238 176.117 0.045 0.000 1.023 40 I CA -2.247 59.069 61.300 0.027 0.000 1.350 40 I CB 1.304 39.331 38.000 0.045 0.000 1.409 40 I HN 0.497 nan 8.210 nan 0.000 0.507 41 P HA -0.005 nan 4.420 nan 0.000 0.263 41 P C 0.682 178.015 177.300 0.054 0.000 1.195 41 P CA 0.544 63.679 63.100 0.059 0.000 0.762 41 P CB 0.580 32.320 31.700 0.067 0.000 0.799 42 G N 1.561 110.393 108.800 0.053 0.000 2.184 42 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.264 42 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.264 42 G C 0.250 175.175 174.900 0.041 0.000 0.975 42 G CA 0.534 45.661 45.100 0.045 0.000 0.642 42 G HN 0.542 nan 8.290 nan 0.000 0.536 43 K N -0.006 120.421 120.400 0.045 0.000 2.380 43 K HA 0.771 5.091 4.320 -0.001 0.000 0.243 43 K C 1.077 177.703 176.600 0.044 0.000 1.071 43 K CA 0.073 56.386 56.287 0.044 0.000 0.942 43 K CB 0.127 32.656 32.500 0.050 0.000 1.324 43 K HN 0.414 nan 8.250 nan 0.000 0.517 44 G N -0.102 108.727 108.800 0.048 0.000 2.547 44 G HA2 0.407 4.366 3.960 -0.001 0.000 0.291 44 G HA3 0.407 4.366 3.960 -0.001 0.000 0.291 44 G C -0.582 174.358 174.900 0.067 0.000 1.211 44 G CA -0.718 44.411 45.100 0.048 0.000 0.950 44 G HN 0.324 nan 8.290 nan 0.000 0.504 45 L N 0.489 121.751 121.223 0.064 0.000 2.455 45 L HA 0.219 4.559 4.340 -0.001 0.000 0.272 45 L C 0.310 177.265 176.870 0.142 0.000 1.174 45 L CA 0.381 55.278 54.840 0.094 0.000 0.869 45 L CB 0.481 42.584 42.059 0.073 0.000 1.130 45 L HN 0.514 nan 8.230 nan 0.000 0.474 46 E N 2.271 122.572 120.200 0.168 0.000 2.222 46 E HA 0.175 4.525 4.350 -0.001 0.000 0.267 46 E C -1.404 175.341 176.600 0.241 0.000 0.884 46 E CA -0.765 55.771 56.400 0.227 0.000 0.764 46 E CB 2.211 32.068 29.700 0.261 0.000 1.169 46 E HN 0.411 nan 8.360 nan 0.000 0.413 47 W N 4.546 125.912 121.300 0.110 0.000 2.315 47 W HA 0.325 4.984 4.660 -0.001 0.000 0.316 47 W C -0.329 176.187 176.519 -0.006 0.000 1.211 47 W CA -0.245 57.128 57.345 0.047 0.000 1.201 47 W CB 0.449 29.958 29.460 0.081 0.000 1.184 47 W HN 0.621 nan 8.180 nan 0.000 0.544 48 I N 3.974 124.067 120.570 -0.795 0.000 2.947 48 I HA 0.438 4.608 4.170 -0.001 0.000 0.263 48 I C 1.274 176.711 176.117 -1.133 0.000 1.130 48 I CA 0.608 61.297 61.300 -1.018 0.000 1.448 48 I CB -0.123 37.366 38.000 -0.853 0.000 1.222 48 I HN 0.568 nan 8.210 nan 0.000 0.453 49 G N 1.214 109.317 108.800 -1.162 0.000 2.349 49 G HA2 0.514 4.474 3.960 -0.001 0.000 0.294 49 G HA3 0.514 4.474 3.960 -0.001 0.000 0.294 49 G C -1.794 173.270 174.900 0.273 0.000 1.380 49 G CA -0.602 44.081 45.100 -0.695 0.000 0.811 49 G HN 0.140 nan 8.290 nan 0.000 0.519 50 I N -1.554 119.279 120.570 0.438 0.000 2.730 50 I HA 0.894 5.063 4.170 -0.001 0.000 0.298 50 I C -0.434 175.967 176.117 0.472 0.000 1.089 50 I CA -1.082 60.523 61.300 0.508 0.000 1.041 50 I CB 2.344 40.622 38.000 0.464 0.000 1.235 50 I HN 0.801 nan 8.210 nan 0.000 0.423 51 I N 3.874 124.731 120.570 0.478 0.000 4.222 51 I HA 0.613 4.782 4.170 -0.001 0.000 0.237 51 I C -2.417 173.714 176.117 0.024 0.000 0.983 51 I CA -1.717 59.751 61.300 0.280 0.000 1.516 51 I CB 2.638 40.719 38.000 0.134 0.000 1.243 51 I HN 0.458 nan 8.210 nan 0.000 0.394 52 P HA 0.202 nan 4.420 nan 0.000 0.427 52 P C 0.008 177.122 177.300 -0.309 0.000 1.088 52 P CA 0.112 62.940 63.100 -0.455 0.000 1.694 52 P CB 0.698 31.788 31.700 -1.016 0.000 1.305 53 D N 0.949 121.150 120.400 -0.332 0.000 2.182 53 D HA -0.170 4.470 4.640 -0.001 0.000 0.201 53 D C 0.429 176.646 176.300 -0.138 0.000 0.986 53 D CA 1.673 55.553 54.000 -0.200 0.000 0.847 53 D CB -0.044 40.644 40.800 -0.187 0.000 0.942 53 D HN 0.150 nan 8.370 nan 0.000 0.467 54 D N -2.708 117.594 120.400 -0.164 0.000 2.651 54 D HA 0.127 4.766 4.640 -0.001 0.000 0.280 54 D C 0.084 176.328 176.300 -0.093 0.000 1.496 54 D CA -0.055 53.883 54.000 -0.103 0.000 0.792 54 D CB -0.258 40.488 40.800 -0.089 0.000 1.144 54 D HN -0.115 nan 8.370 nan 0.000 0.470 55 S N -0.155 115.477 115.700 -0.114 0.000 3.319 55 S HA -0.248 4.221 4.470 -0.001 0.000 0.319 55 S C 0.131 174.700 174.600 -0.051 0.000 1.236 55 S CA 1.009 59.170 58.200 -0.065 0.000 0.964 55 S CB -1.447 61.751 63.200 -0.004 0.000 1.040 55 S HN 0.689 nan 8.310 nan 0.000 0.620 56 D N 1.047 121.388 120.400 -0.099 0.000 2.583 56 D HA 0.430 5.069 4.640 -0.001 0.000 0.232 56 D C -0.006 176.317 176.300 0.038 0.000 1.128 56 D CA 1.471 55.441 54.000 -0.050 0.000 0.859 56 D CB 0.409 41.156 40.800 -0.089 0.000 1.169 56 D HN 0.580 nan 8.370 nan 0.000 0.481 57 A N 4.071 126.917 122.820 0.042 0.000 2.594 57 A HA 0.582 4.902 4.320 -0.001 0.000 0.295 57 A C -1.377 176.152 177.584 -0.091 0.000 1.071 57 A CA -0.750 51.340 52.037 0.087 0.000 0.685 57 A CB 1.515 20.523 19.000 0.013 0.000 1.285 57 A HN 0.676 nan 8.150 nan 0.000 0.405 58 H N 0.498 119.711 119.070 0.237 0.000 2.782 58 H HA 0.441 4.997 4.556 -0.001 0.000 0.347 58 H C -1.725 173.718 175.328 0.191 0.000 1.038 58 H CA -0.055 56.170 56.048 0.294 0.000 1.255 58 H CB 1.515 31.489 29.762 0.352 0.000 1.623 58 H HN 0.636 nan 8.280 nan 0.000 0.525 59 Y N 0.548 120.975 120.300 0.212 0.000 2.419 59 Y HA 0.106 4.656 4.550 -0.001 0.000 0.328 59 Y C 1.064 176.865 175.900 -0.165 0.000 1.162 59 Y CA -0.372 57.686 58.100 -0.071 0.000 1.174 59 Y CB 1.671 40.123 38.460 -0.012 0.000 1.228 59 Y HN 0.503 nan 8.280 nan 0.000 0.473 60 S N 3.349 118.787 115.700 -0.436 0.000 2.552 60 S HA 0.041 4.510 4.470 -0.001 0.000 0.289 60 S C -1.658 173.040 174.600 0.163 0.000 1.304 60 S CA -1.060 57.100 58.200 -0.066 0.000 1.063 60 S CB 0.513 63.696 63.200 -0.027 0.000 0.848 60 S HN 0.458 nan 8.310 nan 0.000 0.499 61 P HA -0.068 nan 4.420 nan 0.000 0.218 61 P C 1.127 178.443 177.300 0.027 0.000 1.146 61 P CA 1.091 64.252 63.100 0.103 0.000 0.813 61 P CB -0.028 31.734 31.700 0.103 0.000 0.778 62 S N -2.304 113.403 115.700 0.012 0.000 2.515 62 S HA 0.011 4.480 4.470 -0.001 0.000 0.231 62 S C 1.014 175.300 174.600 -0.524 0.000 0.987 62 S CA 0.933 58.986 58.200 -0.246 0.000 0.936 62 S CB -0.701 62.315 63.200 -0.307 0.000 0.766 62 S HN 0.193 nan 8.310 nan 0.000 0.528 63 F N 0.771 120.714 119.950 -0.010 0.000 2.834 63 F HA 0.248 4.774 4.527 -0.001 0.000 0.332 63 F C 0.592 176.354 175.800 -0.063 0.000 1.056 63 F CA -0.619 57.376 58.000 -0.009 0.000 1.178 63 F CB 0.126 39.132 39.000 0.010 0.000 1.037 63 F HN -0.039 nan 8.300 nan 0.000 0.580 64 E N 1.016 121.219 120.200 0.005 0.000 2.568 64 E HA 0.069 4.418 4.350 -0.001 0.000 0.262 64 E C 1.472 177.948 176.600 -0.206 0.000 0.961 64 E CA 1.086 57.322 56.400 -0.273 0.000 0.945 64 E CB 0.108 29.701 29.700 -0.177 0.000 0.924 64 E HN 0.493 nan 8.360 nan 0.000 0.467 65 G N 2.994 111.632 108.800 -0.270 0.000 2.238 65 G HA2 -0.423 3.537 3.960 -0.001 0.000 0.270 65 G HA3 -0.423 3.537 3.960 -0.001 0.000 0.270 65 G C 1.055 175.898 174.900 -0.095 0.000 0.977 65 G CA 1.212 46.218 45.100 -0.156 0.000 0.639 65 G HN 0.534 nan 8.290 nan 0.000 0.544 66 Q N -0.516 119.245 119.800 -0.064 0.000 2.376 66 Q HA 0.572 4.911 4.340 -0.001 0.000 0.206 66 Q C 0.738 176.745 176.000 0.013 0.000 0.921 66 Q CA 1.198 56.990 55.803 -0.018 0.000 0.911 66 Q CB 0.448 29.178 28.738 -0.013 0.000 1.032 66 Q HN 0.868 nan 8.270 nan 0.000 0.510 67 V N -0.480 119.450 119.914 0.026 0.000 3.048 67 V HA 0.509 4.628 4.120 -0.001 0.000 0.303 67 V C -1.469 174.666 176.094 0.067 0.000 1.214 67 V CA -0.560 61.762 62.300 0.037 0.000 0.984 67 V CB 2.523 34.400 31.823 0.090 0.000 1.054 67 V HN 0.136 nan 8.190 nan 0.000 0.430 68 T N 6.918 121.493 114.554 0.036 0.000 2.792 68 T HA 0.546 4.896 4.350 -0.001 0.000 0.280 68 T C -0.277 174.456 174.700 0.056 0.000 0.990 68 T CA -0.330 61.840 62.100 0.116 0.000 0.960 68 T CB 1.189 70.083 68.868 0.044 0.000 0.939 68 T HN 0.581 nan 8.240 nan 0.000 0.439 69 M N 3.369 123.044 119.600 0.125 0.000 2.185 69 M HA 0.476 4.955 4.480 -0.001 0.000 0.357 69 M C 0.389 176.748 176.300 0.098 0.000 1.260 69 M CA -0.202 55.096 55.300 -0.003 0.000 1.124 69 M CB 0.886 33.428 32.600 -0.096 0.000 1.600 69 M HN 0.773 nan 8.290 nan 0.000 0.467 70 S N 2.374 118.164 115.700 0.151 0.000 2.625 70 S HA 0.870 5.339 4.470 -0.001 0.000 0.271 70 S C -0.871 173.911 174.600 0.303 0.000 1.161 70 S CA -0.890 57.428 58.200 0.196 0.000 0.820 70 S CB 1.829 65.129 63.200 0.166 0.000 1.137 70 S HN 0.739 nan 8.310 nan 0.000 0.470 71 V N -1.261 118.818 119.914 0.276 0.000 3.102 71 V HA 0.844 4.963 4.120 -0.001 0.000 0.312 71 V C -1.761 174.519 176.094 0.309 0.000 1.135 71 V CA -0.696 61.778 62.300 0.289 0.000 1.022 71 V CB 1.976 33.939 31.823 0.234 0.000 1.056 71 V HN 1.019 nan 8.190 nan 0.000 0.436 72 D N 0.923 121.491 120.400 0.280 0.000 2.462 72 D HA 0.427 5.066 4.640 -0.001 0.000 0.245 72 D C 0.605 176.999 176.300 0.156 0.000 1.122 72 D CA -0.455 53.679 54.000 0.223 0.000 0.864 72 D CB 2.036 43.006 40.800 0.284 0.000 1.098 72 D HN 0.661 nan 8.370 nan 0.000 0.541 73 K N 0.768 121.263 120.400 0.159 0.000 2.097 73 K HA -0.130 4.190 4.320 -0.001 0.000 0.206 73 K C 1.954 178.598 176.600 0.074 0.000 1.049 73 K CA 1.450 57.835 56.287 0.163 0.000 0.933 73 K CB 0.067 32.636 32.500 0.115 0.000 0.717 73 K HN 0.403 nan 8.250 nan 0.000 0.442 74 S N 1.563 117.290 115.700 0.046 0.000 2.399 74 S HA -0.127 4.342 4.470 -0.001 0.000 0.231 74 S C 1.702 176.288 174.600 -0.023 0.000 1.022 74 S CA 1.214 59.423 58.200 0.014 0.000 0.983 74 S CB -0.626 62.584 63.200 0.018 0.000 0.803 74 S HN 0.521 nan 8.310 nan 0.000 0.480 75 I N -3.059 117.484 120.570 -0.045 0.000 3.707 75 I HA 0.463 4.633 4.170 -0.001 0.000 0.330 75 I C -0.195 175.771 176.117 -0.251 0.000 1.572 75 I CA -0.620 60.617 61.300 -0.106 0.000 1.104 75 I CB -0.161 37.805 38.000 -0.057 0.000 1.240 75 I HN 0.030 nan 8.210 nan 0.000 0.475 76 S N 1.320 116.805 115.700 -0.358 0.000 3.550 76 S HA -0.151 4.319 4.470 -0.001 0.000 0.372 76 S C 0.275 174.206 174.600 -1.115 0.000 0.966 76 S CA 1.198 58.799 58.200 -0.999 0.000 1.229 76 S CB -1.503 61.193 63.200 -0.841 0.000 0.917 76 S HN 0.804 nan 8.310 nan 0.000 0.496 77 T N 1.370 115.549 114.554 -0.625 0.000 2.861 77 T HA 0.729 5.079 4.350 -0.001 0.000 0.287 77 T C -0.058 174.429 174.700 -0.355 0.000 1.003 77 T CA 0.069 61.867 62.100 -0.504 0.000 0.977 77 T CB 1.901 70.486 68.868 -0.472 0.000 0.996 77 T HN 0.542 nan 8.240 nan 0.000 0.448 78 A N 2.765 125.431 122.820 -0.257 0.000 2.340 78 A HA 0.877 5.196 4.320 -0.001 0.000 0.331 78 A C -1.628 175.942 177.584 -0.024 0.000 1.140 78 A CA -0.665 51.383 52.037 0.018 0.000 0.801 78 A CB 0.840 20.029 19.000 0.315 0.000 1.234 78 A HN 0.845 nan 8.150 nan 0.000 0.469 79 Y N 0.292 120.805 120.300 0.355 0.000 2.499 79 Y HA 0.623 5.172 4.550 -0.001 0.000 0.347 79 Y C -0.524 175.257 175.900 -0.198 0.000 0.987 79 Y CA -0.879 57.296 58.100 0.125 0.000 1.044 79 Y CB 2.215 40.700 38.460 0.043 0.000 1.245 79 Y HN 0.574 nan 8.280 nan 0.000 0.461 80 L N 2.928 123.957 121.223 -0.324 0.000 2.365 80 L HA 0.547 4.887 4.340 -0.001 0.000 0.273 80 L C -0.998 175.689 176.870 -0.305 0.000 1.000 80 L CA -0.516 53.956 54.840 -0.614 0.000 0.819 80 L CB 1.971 43.333 42.059 -1.163 0.000 1.284 80 L HN 0.762 nan 8.230 nan 0.000 0.418 81 Q N 4.500 124.163 119.800 -0.228 0.000 2.305 81 Q HA 0.787 5.126 4.340 -0.001 0.000 0.271 81 Q C -2.227 173.700 176.000 -0.122 0.000 1.046 81 Q CA -0.573 55.140 55.803 -0.150 0.000 0.798 81 Q CB 1.915 30.591 28.738 -0.103 0.000 1.286 81 Q HN 0.718 nan 8.270 nan 0.000 0.435 82 L N 2.732 123.942 121.223 -0.021 0.000 2.506 82 L HA 0.478 4.817 4.340 -0.001 0.000 0.257 82 L C -1.363 175.505 176.870 -0.004 0.000 0.964 82 L CA -0.531 54.302 54.840 -0.012 0.000 0.836 82 L CB 2.806 44.858 42.059 -0.012 0.000 1.384 82 L HN 0.816 nan 8.230 nan 0.000 0.410 83 Q N 1.042 120.847 119.800 0.008 0.000 2.544 83 Q HA 0.706 5.045 4.340 -0.001 0.000 0.291 83 Q C 0.460 176.473 176.000 0.022 0.000 1.068 83 Q CA -0.387 55.421 55.803 0.008 0.000 0.785 83 Q CB 1.793 30.531 28.738 0.000 0.000 1.481 83 Q HN 0.565 nan 8.270 nan 0.000 0.430 84 A N 1.055 123.884 122.820 0.014 0.000 1.915 84 A HA -0.281 4.039 4.320 -0.001 0.000 0.220 84 A C 1.976 179.586 177.584 0.042 0.000 1.198 84 A CA 2.689 54.738 52.037 0.021 0.000 0.647 84 A CB -1.391 17.612 19.000 0.005 0.000 0.825 84 A HN 0.888 nan 8.150 nan 0.000 0.456 85 S N -0.835 114.889 115.700 0.040 0.000 2.603 85 S HA -0.040 4.429 4.470 -0.001 0.000 0.229 85 S C 0.870 175.533 174.600 0.104 0.000 0.972 85 S CA 0.899 59.131 58.200 0.054 0.000 0.935 85 S CB -0.219 62.997 63.200 0.027 0.000 0.769 85 S HN 0.553 nan 8.310 nan 0.000 0.536 86 D N 1.707 122.179 120.400 0.120 0.000 2.323 86 D HA 0.042 4.681 4.640 -0.001 0.000 0.209 86 D C 0.126 176.587 176.300 0.267 0.000 0.973 86 D CA 0.482 54.603 54.000 0.202 0.000 0.874 86 D CB -0.163 40.712 40.800 0.124 0.000 0.930 86 D HN 0.315 nan 8.370 nan 0.000 0.521 87 T N 0.906 115.566 114.554 0.176 0.000 2.908 87 T HA 0.414 4.763 4.350 -0.001 0.000 0.301 87 T C 0.601 175.402 174.700 0.168 0.000 1.019 87 T CA 0.458 62.658 62.100 0.167 0.000 1.152 87 T CB 1.014 69.945 68.868 0.106 0.000 0.966 87 T HN 0.290 nan 8.240 nan 0.000 0.540 88 G N 2.258 111.166 108.800 0.180 0.000 2.359 88 G HA2 0.296 4.256 3.960 -0.001 0.000 0.293 88 G HA3 0.296 4.256 3.960 -0.001 0.000 0.293 88 G C -1.665 173.268 174.900 0.054 0.000 1.300 88 G CA -1.003 44.133 45.100 0.060 0.000 0.888 88 G HN 0.679 nan 8.290 nan 0.000 0.541 89 K N -0.055 120.279 120.400 -0.111 0.000 2.206 89 K HA 0.659 4.979 4.320 -0.001 0.000 0.264 89 K C -1.381 175.016 176.600 -0.338 0.000 0.967 89 K CA -0.677 55.533 56.287 -0.128 0.000 0.844 89 K CB 0.896 33.320 32.500 -0.127 0.000 1.099 89 K HN 0.419 nan 8.250 nan 0.000 0.441 90 Y N 3.412 123.604 120.300 -0.180 0.000 2.335 90 Y HA 0.367 4.916 4.550 -0.001 0.000 0.338 90 Y C -0.609 175.201 175.900 -0.150 0.000 0.977 90 Y CA -0.635 57.444 58.100 -0.034 0.000 1.114 90 Y CB 0.993 39.514 38.460 0.101 0.000 1.182 90 Y HN 0.392 nan 8.280 nan 0.000 0.463 91 F N 2.643 122.789 119.950 0.327 0.000 2.443 91 F HA 0.570 5.097 4.527 -0.001 0.000 0.335 91 F C 0.261 176.035 175.800 -0.043 0.000 1.104 91 F CA -0.945 57.180 58.000 0.208 0.000 1.013 91 F CB 1.117 40.317 39.000 0.333 0.000 1.136 91 F HN 0.571 nan 8.300 nan 0.000 0.470 92 c N 0.942 119.436 118.600 -0.177 0.000 2.399 92 c HA 0.949 5.518 4.570 -0.001 0.000 0.348 92 c C -0.149 173.632 174.090 -0.515 0.000 1.183 92 c CA -0.537 55.347 56.329 -0.742 0.000 2.023 92 c CB 1.204 42.953 42.510 -1.269 0.000 2.361 92 c HN 0.927 nan 8.230 nan 0.000 0.521 93 T N 0.587 114.749 114.554 -0.654 0.000 2.957 93 T HA 0.442 4.791 4.350 -0.001 0.000 0.336 93 T C -1.277 173.202 174.700 -0.368 0.000 1.462 93 T CA -0.482 61.203 62.100 -0.692 0.000 1.073 93 T CB 1.272 69.236 68.868 -1.506 0.000 1.319 93 T HN 1.093 nan 8.240 nan 0.000 0.485 94 R N 3.122 123.453 120.500 -0.282 0.000 2.349 94 R HA 0.737 5.076 4.340 -0.001 0.000 0.299 94 R C -1.379 174.782 176.300 -0.231 0.000 1.027 94 R CA -0.625 55.335 56.100 -0.232 0.000 0.958 94 R CB 0.769 30.851 30.300 -0.363 0.000 1.047 94 R HN 0.470 nan 8.270 nan 0.000 0.468 95 L N 4.378 125.417 121.223 -0.307 0.000 2.436 95 L HA 0.437 4.776 4.340 -0.001 0.000 0.268 95 L C -2.020 174.542 176.870 -0.513 0.000 0.974 95 L CA -0.588 54.001 54.840 -0.418 0.000 0.826 95 L CB 1.727 43.535 42.059 -0.419 0.000 1.291 95 L HN 0.601 nan 8.230 nan 0.000 0.406 96 Y N 5.313 125.516 120.300 -0.162 0.000 2.341 96 Y HA 0.670 5.219 4.550 -0.001 0.000 0.337 96 Y C -0.404 175.360 175.900 -0.226 0.000 1.014 96 Y CA -0.624 57.426 58.100 -0.083 0.000 1.111 96 Y CB 1.800 40.216 38.460 -0.074 0.000 1.194 96 Y HN 0.460 nan 8.280 nan 0.000 0.462 97 L N 4.917 126.101 121.223 -0.066 0.000 2.409 97 L HA 0.407 4.746 4.340 -0.001 0.000 0.272 97 L C -0.840 175.918 176.870 -0.187 0.000 0.980 97 L CA -0.891 53.680 54.840 -0.449 0.000 0.826 97 L CB 1.009 42.617 42.059 -0.752 0.000 1.268 97 L HN 0.856 nan 8.230 nan 0.000 0.407 98 F N 3.283 123.201 119.950 -0.053 0.000 2.783 98 F HA -0.283 4.243 4.527 -0.001 0.000 0.222 98 F C 1.218 177.033 175.800 0.026 0.000 1.028 98 F CA 0.412 58.395 58.000 -0.028 0.000 0.862 98 F CB -0.648 38.321 39.000 -0.052 0.000 0.744 98 F HN 0.650 nan 8.300 nan 0.000 0.850 99 E N -0.421 119.886 120.200 0.178 0.000 2.332 99 E HA 0.103 4.452 4.350 -0.001 0.000 0.202 99 E C 0.117 176.770 176.600 0.088 0.000 0.877 99 E CA 0.301 56.777 56.400 0.125 0.000 0.979 99 E CB 0.193 29.953 29.700 0.101 0.000 0.969 99 E HN 0.305 nan 8.360 nan 0.000 0.495 100 F N 3.520 123.433 119.950 -0.062 0.000 2.334 100 F HA 0.134 4.660 4.527 -0.001 0.000 0.367 100 F C 1.221 177.049 175.800 0.047 0.000 1.115 100 F CA -0.733 57.179 58.000 -0.145 0.000 1.116 100 F CB 0.880 39.690 39.000 -0.317 0.000 1.230 100 F HN -0.052 nan 8.300 nan 0.000 0.484 101 D N 2.435 122.883 120.400 0.080 0.000 2.414 101 D HA 0.002 4.641 4.640 -0.001 0.000 0.237 101 D C 0.410 176.816 176.300 0.178 0.000 0.975 101 D CA 0.603 54.686 54.000 0.139 0.000 0.917 101 D CB 0.162 41.004 40.800 0.069 0.000 1.061 101 D HN 0.325 nan 8.370 nan 0.000 0.480 102 L N 0.448 121.679 121.223 0.014 0.000 2.312 102 L HA 0.310 4.650 4.340 -0.001 0.000 0.281 102 L C -1.030 175.815 176.870 -0.042 0.000 1.070 102 L CA -0.650 54.211 54.840 0.034 0.000 0.805 102 L CB 1.248 43.256 42.059 -0.085 0.000 1.174 102 L HN 0.053 nan 8.230 nan 0.000 0.434 103 W N 1.934 123.227 121.300 -0.012 0.000 2.819 103 W HA 0.567 5.226 4.660 -0.001 0.000 0.337 103 W C 0.502 177.046 176.519 0.042 0.000 1.077 103 W CA -0.398 56.944 57.345 -0.005 0.000 1.226 103 W CB 1.674 31.100 29.460 -0.056 0.000 1.419 103 W HN 0.481 nan 8.180 nan 0.000 0.502 104 G N 1.631 110.584 108.800 0.254 0.000 2.651 104 G HA2 0.192 4.151 3.960 -0.001 0.000 0.260 104 G HA3 0.192 4.151 3.960 -0.001 0.000 0.260 104 G C 0.691 175.804 174.900 0.356 0.000 1.216 104 G CA -0.360 44.872 45.100 0.220 0.000 0.913 104 G HN 0.532 nan 8.290 nan 0.000 0.535 105 Q N -0.080 119.857 119.800 0.229 0.000 2.472 105 Q HA 0.215 4.554 4.340 -0.001 0.000 0.208 105 Q C 0.855 176.962 176.000 0.178 0.000 0.958 105 Q CA 0.858 56.797 55.803 0.226 0.000 0.932 105 Q CB -0.437 28.376 28.738 0.124 0.000 1.007 105 Q HN 1.832 nan 8.270 nan 0.000 0.508 106 G N 0.483 109.302 108.800 0.031 0.000 2.777 106 G HA2 -0.157 3.802 3.960 -0.001 0.000 0.686 106 G HA3 -0.157 3.802 3.960 -0.001 0.000 0.686 106 G C -0.899 173.894 174.900 -0.179 0.000 1.177 106 G CA -0.202 44.631 45.100 -0.446 0.000 0.775 106 G HN 0.207 nan 8.290 nan 0.000 0.613 107 T N 2.852 117.335 114.554 -0.118 0.000 2.770 107 T HA 0.545 4.894 4.350 -0.001 0.000 0.283 107 T C 0.496 175.225 174.700 0.048 0.000 0.988 107 T CA -0.278 61.831 62.100 0.014 0.000 0.957 107 T CB 1.367 70.291 68.868 0.093 0.000 0.930 107 T HN 0.765 nan 8.240 nan 0.000 0.443 108 M N 4.789 124.414 119.600 0.042 0.000 2.185 108 M HA 0.474 4.953 4.480 -0.001 0.000 0.357 108 M C -1.208 175.159 176.300 0.112 0.000 1.260 108 M CA -0.496 54.853 55.300 0.081 0.000 1.124 108 M CB -0.145 32.489 32.600 0.057 0.000 1.600 108 M HN 0.525 nan 8.290 nan 0.000 0.467 109 I N 6.439 127.109 120.570 0.167 0.000 2.411 109 I HA 0.304 4.473 4.170 -0.001 0.000 0.284 109 I C -1.398 174.805 176.117 0.143 0.000 1.012 109 I CA -0.958 60.424 61.300 0.137 0.000 1.119 109 I CB 1.436 39.513 38.000 0.128 0.000 1.261 109 I HN 0.537 nan 8.210 nan 0.000 0.448 110 L N 8.643 129.942 121.223 0.125 0.000 2.287 110 L HA 0.493 4.833 4.340 -0.001 0.000 0.287 110 L C -0.654 176.283 176.870 0.110 0.000 1.022 110 L CA -0.333 54.588 54.840 0.136 0.000 0.814 110 L CB 1.576 43.745 42.059 0.183 0.000 1.217 110 L HN 0.288 nan 8.230 nan 0.000 0.420 111 V N 5.383 125.348 119.914 0.084 0.000 2.320 111 V HA 0.677 4.797 4.120 -0.001 0.000 0.265 111 V C 0.179 176.285 176.094 0.019 0.000 1.048 111 V CA 0.217 62.546 62.300 0.048 0.000 0.865 111 V CB 0.282 32.128 31.823 0.039 0.000 1.043 111 V HN 0.956 nan 8.190 nan 0.000 0.474 112 S N 3.139 118.838 115.700 -0.001 0.000 2.671 112 S HA 0.527 4.997 4.470 -0.001 0.000 0.277 112 S C 0.299 174.833 174.600 -0.111 0.000 1.165 112 S CA -0.105 58.052 58.200 -0.072 0.000 0.822 112 S CB 2.171 65.305 63.200 -0.110 0.000 1.150 112 S HN 0.294 nan 8.310 nan 0.000 0.479 113 S N 0.000 115.594 115.700 -0.178 0.000 2.506 113 S HA 0.378 4.847 4.470 -0.001 0.000 0.219 113 S C 1.155 175.606 174.600 -0.248 0.000 1.031 113 S CA 0.078 58.180 58.200 -0.163 0.000 0.911 113 S CB -0.341 62.786 63.200 -0.123 0.000 0.812 113 S HN 1.241 nan 8.310 nan 0.000 0.497 114 G N 3.546 112.060 108.800 -0.475 0.000 2.163 114 G HA2 0.151 4.110 3.960 -0.001 0.000 0.239 114 G HA3 0.151 4.110 3.960 -0.001 0.000 0.239 114 G C 0.228 174.903 174.900 -0.375 0.000 1.148 114 G CA 0.269 44.964 45.100 -0.674 0.000 0.880 114 G HN 0.371 nan 8.290 nan 0.000 0.466 115 T N 0.595 115.064 114.554 -0.142 0.000 2.874 115 T HA 0.495 4.844 4.350 -0.001 0.000 0.281 115 T C 0.776 175.599 174.700 0.204 0.000 0.994 115 T CA -0.629 61.493 62.100 0.038 0.000 1.015 115 T CB 1.161 70.053 68.868 0.040 0.000 1.028 115 T HN 0.481 nan 8.240 nan 0.000 0.523 116 T N 2.287 117.017 114.554 0.293 0.000 2.939 116 T HA 0.231 4.580 4.350 -0.001 0.000 0.319 116 T C 0.051 174.915 174.700 0.274 0.000 1.082 116 T CA 0.076 62.388 62.100 0.352 0.000 1.133 116 T CB 0.015 69.023 68.868 0.233 0.000 1.019 116 T HN 0.760 nan 8.240 nan 0.000 0.548 117 K N 0.911 121.511 120.400 0.332 0.000 2.570 117 K HA 0.461 4.780 4.320 -0.001 0.000 0.256 117 K C -0.272 176.474 176.600 0.243 0.000 0.939 117 K CA -0.716 55.713 56.287 0.237 0.000 0.833 117 K CB 1.442 34.050 32.500 0.179 0.000 1.318 117 K HN 0.769 nan 8.250 nan 0.000 0.433 118 G N 3.420 112.324 108.800 0.174 0.000 2.539 118 G HA2 0.414 4.373 3.960 -0.001 0.000 0.258 118 G HA3 0.414 4.373 3.960 -0.001 0.000 0.258 118 G C -2.361 172.534 174.900 -0.009 0.000 1.202 118 G CA -1.016 44.140 45.100 0.093 0.000 0.851 118 G HN 0.445 nan 8.290 nan 0.000 0.556 119 P HA 0.213 nan 4.420 nan 0.000 0.274 119 P C -0.433 176.800 177.300 -0.111 0.000 1.246 119 P CA -0.357 62.698 63.100 -0.075 0.000 0.795 119 P CB 1.144 32.731 31.700 -0.187 0.000 1.006 120 S N 0.098 115.710 115.700 -0.146 0.000 2.457 120 S HA 0.366 4.836 4.470 -0.001 0.000 0.289 120 S C 0.005 174.252 174.600 -0.588 0.000 1.163 120 S CA -0.636 57.329 58.200 -0.391 0.000 1.078 120 S CB 0.678 63.645 63.200 -0.390 0.000 0.987 120 S HN 0.187 nan 8.310 nan 0.000 0.482 121 V N 4.447 123.975 119.914 -0.643 0.000 2.398 121 V HA 0.552 4.672 4.120 -0.001 0.000 0.286 121 V C -0.988 174.721 176.094 -0.642 0.000 1.026 121 V CA -0.524 61.483 62.300 -0.488 0.000 0.868 121 V CB 0.486 32.156 31.823 -0.254 0.000 0.982 121 V HN 0.731 nan 8.190 nan 0.000 0.443 122 F N 5.565 125.527 119.950 0.019 0.000 2.551 122 F HA 0.636 5.163 4.527 -0.001 0.000 0.316 122 F C -2.229 173.596 175.800 0.042 0.000 1.089 122 F CA -2.891 55.126 58.000 0.028 0.000 0.915 122 F CB 2.056 41.075 39.000 0.032 0.000 1.186 122 F HN 0.285 nan 8.300 nan 0.000 0.456 123 P HA 0.230 nan 4.420 nan 0.000 0.275 123 P C -0.802 176.601 177.300 0.172 0.000 1.228 123 P CA -0.160 63.050 63.100 0.183 0.000 0.786 123 P CB 1.218 33.010 31.700 0.153 0.000 0.927 124 L N 1.847 123.167 121.223 0.163 0.000 2.426 124 L HA 0.406 4.745 4.340 -0.001 0.000 0.255 124 L C 1.057 177.982 176.870 0.092 0.000 1.080 124 L CA -0.899 54.013 54.840 0.120 0.000 0.960 124 L CB 0.325 42.459 42.059 0.125 0.000 1.326 124 L HN 0.398 nan 8.230 nan 0.000 0.441 125 A N 3.916 126.782 122.820 0.077 0.000 2.577 125 A HA 0.337 4.657 4.320 -0.001 0.000 0.233 125 A C -2.128 175.474 177.584 0.031 0.000 1.076 125 A CA -0.199 51.874 52.037 0.059 0.000 0.767 125 A CB -0.426 18.606 19.000 0.053 0.000 1.017 125 A HN 0.402 nan 8.150 nan 0.000 0.511 135 T N 2.643 117.189 114.554 -0.014 0.000 3.005 135 T HA 0.714 5.063 4.350 -0.001 0.000 0.323 135 T C 0.400 175.082 174.700 -0.029 0.000 1.131 135 T CA 0.488 62.575 62.100 -0.023 0.000 0.977 135 T CB 1.228 70.083 68.868 -0.021 0.000 1.055 135 T HN 0.694 nan 8.240 nan 0.000 0.562 136 A N 2.629 125.425 122.820 -0.040 0.000 2.257 136 A HA 0.903 5.222 4.320 -0.001 0.000 0.289 136 A C 0.175 177.714 177.584 -0.074 0.000 1.095 136 A CA -0.869 51.138 52.037 -0.050 0.000 0.836 136 A CB 0.559 19.528 19.000 -0.052 0.000 1.111 136 A HN 0.925 nan 8.150 nan 0.000 0.497 137 A N 0.557 123.335 122.820 -0.070 0.000 2.375 137 A HA 0.609 4.928 4.320 -0.001 0.000 0.295 137 A C -0.479 177.056 177.584 -0.083 0.000 1.066 137 A CA -0.420 51.568 52.037 -0.082 0.000 0.722 137 A CB 0.380 19.356 19.000 -0.039 0.000 1.206 137 A HN 1.681 nan 8.150 nan 0.000 0.435 138 L N 0.795 121.931 121.223 -0.144 0.000 2.256 138 L HA 1.118 5.457 4.340 -0.001 0.000 0.261 138 L C 0.127 176.957 176.870 -0.067 0.000 1.022 138 L CA -0.622 54.158 54.840 -0.100 0.000 0.828 138 L CB 2.098 44.059 42.059 -0.164 0.000 1.374 138 L HN 1.048 nan 8.230 nan 0.000 0.436 139 G N -1.139 107.724 108.800 0.106 0.000 2.428 139 G HA2 0.498 4.458 3.960 -0.001 0.000 0.304 139 G HA3 0.498 4.458 3.960 -0.001 0.000 0.304 139 G C -2.188 172.967 174.900 0.425 0.000 1.303 139 G CA -0.435 44.842 45.100 0.295 0.000 0.825 139 G HN 0.791 nan 8.290 nan 0.000 0.484 140 c N -0.424 118.412 118.600 0.393 0.000 2.608 140 c HA 0.682 5.252 4.570 -0.001 0.000 0.325 140 c C -0.778 173.417 174.090 0.176 0.000 1.147 140 c CA -0.598 55.865 56.329 0.224 0.000 1.359 140 c CB 0.780 43.322 42.510 0.053 0.000 1.912 140 c HN 0.825 nan 8.230 nan 0.000 0.466 141 L N 5.170 126.491 121.223 0.164 0.000 2.272 141 L HA 0.706 5.045 4.340 -0.001 0.000 0.289 141 L C -0.604 176.337 176.870 0.118 0.000 1.032 141 L CA 0.132 55.075 54.840 0.173 0.000 0.810 141 L CB 1.226 43.428 42.059 0.240 0.000 1.205 141 L HN 0.484 nan 8.230 nan 0.000 0.422 142 V N 5.424 125.400 119.914 0.105 0.000 2.277 142 V HA 0.413 4.533 4.120 -0.001 0.000 0.269 142 V C 0.077 176.277 176.094 0.176 0.000 1.036 142 V CA -0.671 61.663 62.300 0.057 0.000 0.821 142 V CB 0.698 32.516 31.823 -0.010 0.000 1.052 142 V HN 0.712 nan 8.190 nan 0.000 0.462 143 K N 2.999 123.480 120.400 0.134 0.000 2.159 143 K HA 0.498 4.817 4.320 -0.001 0.000 0.266 143 K C -0.296 176.410 176.600 0.177 0.000 0.975 143 K CA -0.183 56.216 56.287 0.187 0.000 0.865 143 K CB 0.715 33.368 32.500 0.255 0.000 1.087 143 K HN 0.582 nan 8.250 nan 0.000 0.446 144 D N 2.281 122.769 120.400 0.146 0.000 2.778 144 D HA -0.218 4.422 4.640 -0.001 0.000 0.246 144 D C -1.286 175.089 176.300 0.126 0.000 1.107 144 D CA 1.154 55.205 54.000 0.086 0.000 0.732 144 D CB -1.460 39.390 40.800 0.083 0.000 1.055 144 D HN 0.506 nan 8.370 nan 0.000 0.429 145 Y N -1.605 118.732 120.300 0.061 0.000 2.598 145 Y HA 0.822 5.371 4.550 -0.001 0.000 0.340 145 Y C -0.911 175.145 175.900 0.261 0.000 1.038 145 Y CA -1.686 56.417 58.100 0.004 0.000 1.100 145 Y CB 1.582 39.839 38.460 -0.339 0.000 1.281 145 Y HN -0.040 nan 8.280 nan 0.000 0.488 146 F N 2.892 122.998 119.950 0.259 0.000 2.672 146 F HA 0.627 5.154 4.527 -0.001 0.000 0.311 146 F C -2.989 173.050 175.800 0.398 0.000 1.113 146 F CA -2.089 56.106 58.000 0.324 0.000 0.996 146 F CB 2.356 41.467 39.000 0.186 0.000 1.286 146 F HN 0.446 nan 8.300 nan 0.000 0.441 147 P HA 0.233 nan 4.420 nan 0.000 0.306 147 P C -0.937 176.254 177.300 -0.182 0.000 1.309 147 P CA -0.262 62.329 63.100 -0.848 0.000 0.759 147 P CB 0.991 32.165 31.700 -0.877 0.000 1.314 148 E N 0.070 120.014 120.200 -0.426 0.000 2.408 148 E HA 0.197 4.546 4.350 -0.001 0.000 0.259 148 E C -1.848 174.681 176.600 -0.119 0.000 1.110 148 E CA -0.712 55.532 56.400 -0.259 0.000 0.929 148 E CB -0.414 29.021 29.700 -0.441 0.000 0.971 148 E HN 0.418 nan 8.360 nan 0.000 0.438 149 P HA 0.315 nan 4.420 nan 0.000 0.290 149 P C -1.098 176.183 177.300 -0.031 0.000 1.307 149 P CA -0.736 62.337 63.100 -0.046 0.000 0.948 149 P CB 1.445 33.102 31.700 -0.071 0.000 1.312 150 V N -1.863 117.971 119.914 -0.133 0.000 2.680 150 V HA 0.896 5.015 4.120 -0.001 0.000 0.309 150 V C -0.713 175.301 176.094 -0.132 0.000 1.052 150 V CA -0.501 61.677 62.300 -0.203 0.000 0.908 150 V CB 1.548 33.083 31.823 -0.480 0.000 1.001 150 V HN 0.774 nan 8.190 nan 0.000 0.431 151 T N 1.945 116.429 114.554 -0.116 0.000 2.863 151 T HA 0.832 5.181 4.350 -0.001 0.000 0.285 151 T C -0.588 174.047 174.700 -0.109 0.000 1.009 151 T CA -0.721 61.325 62.100 -0.090 0.000 0.989 151 T CB 1.539 70.364 68.868 -0.071 0.000 1.004 151 T HN 0.966 nan 8.240 nan 0.000 0.455 152 V N 2.391 122.247 119.914 -0.096 0.000 2.628 152 V HA 0.849 4.968 4.120 -0.001 0.000 0.306 152 V C 0.215 176.237 176.094 -0.119 0.000 1.045 152 V CA -0.762 61.449 62.300 -0.149 0.000 0.905 152 V CB 1.766 33.506 31.823 -0.139 0.000 0.997 152 V HN 1.291 nan 8.190 nan 0.000 0.436 153 S N 1.824 117.403 115.700 -0.203 0.000 2.704 153 S HA 0.814 5.284 4.470 -0.001 0.000 0.296 153 S C -1.860 172.592 174.600 -0.247 0.000 1.138 153 S CA -0.802 57.349 58.200 -0.082 0.000 0.875 153 S CB 1.869 65.049 63.200 -0.034 0.000 1.151 153 S HN 0.528 nan 8.310 nan 0.000 0.500 154 W N 1.015 122.329 121.300 0.024 0.000 2.656 154 W HA 0.607 5.266 4.660 -0.001 0.000 0.327 154 W C 0.916 177.466 176.519 0.052 0.000 1.041 154 W CA -0.133 57.242 57.345 0.051 0.000 1.229 154 W CB 1.071 30.576 29.460 0.075 0.000 1.397 154 W HN 0.921 nan 8.180 nan 0.000 0.479 155 N N 0.823 119.669 118.700 0.243 0.000 2.858 155 N HA -0.283 4.456 4.740 -0.001 0.000 0.221 155 N C 0.578 176.129 175.510 0.070 0.000 0.175 155 N CA 2.309 55.452 53.050 0.154 0.000 4.001 155 N CB -1.233 37.355 38.487 0.168 0.000 0.946 155 N HN 0.371 nan 8.380 nan 0.000 0.234 156 S N -1.389 114.353 115.700 0.070 0.000 2.946 156 S HA 0.440 4.910 4.470 -0.001 0.000 0.194 156 S C 0.447 175.068 174.600 0.035 0.000 0.773 156 S CA 1.208 59.426 58.200 0.029 0.000 1.082 156 S CB 0.034 63.242 63.200 0.014 0.000 1.393 156 S HN 1.123 nan 8.310 nan 0.000 0.551 157 G N 0.866 109.705 108.800 0.066 0.000 2.336 157 G HA2 -0.132 3.828 3.960 -0.001 0.000 0.194 157 G HA3 -0.132 3.828 3.960 -0.001 0.000 0.194 157 G C 1.024 175.968 174.900 0.073 0.000 0.999 157 G CA 0.545 45.682 45.100 0.062 0.000 0.669 157 G HN 0.831 nan 8.290 nan 0.000 0.482 158 A N 0.395 123.261 122.820 0.077 0.000 1.821 158 A HA 0.503 4.822 4.320 -0.001 0.000 0.215 158 A C 1.449 179.080 177.584 0.078 0.000 1.214 158 A CA 1.656 53.731 52.037 0.064 0.000 0.608 158 A CB -0.625 18.409 19.000 0.056 0.000 0.862 158 A HN 1.544 nan 8.150 nan 0.000 0.448 159 L N 1.003 122.292 121.223 0.110 0.000 2.562 159 L HA 0.341 4.680 4.340 -0.001 0.000 0.271 159 L C 0.616 177.558 176.870 0.119 0.000 1.167 159 L CA 1.951 56.861 54.840 0.116 0.000 0.917 159 L CB 0.207 42.368 42.059 0.171 0.000 1.187 159 L HN 0.342 nan 8.230 nan 0.000 0.482 160 T N 1.767 116.360 114.554 0.065 0.000 3.567 160 T HA 0.333 4.683 4.350 -0.001 0.000 0.314 160 T C -0.057 174.653 174.700 0.017 0.000 0.942 160 T CA 0.057 62.191 62.100 0.057 0.000 0.997 160 T CB -0.265 68.640 68.868 0.062 0.000 1.205 160 T HN 0.622 nan 8.240 nan 0.000 0.518 161 S N -0.533 115.162 115.700 -0.008 0.000 2.548 161 S HA 0.649 5.118 4.470 -0.001 0.000 0.286 161 S C 0.713 175.278 174.600 -0.058 0.000 1.098 161 S CA 0.259 58.445 58.200 -0.023 0.000 0.930 161 S CB 1.438 64.632 63.200 -0.010 0.000 1.070 161 S HN 1.089 nan 8.310 nan 0.000 0.480 162 G N 1.005 109.771 108.800 -0.056 0.000 2.221 162 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.265 162 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.265 162 G C -0.344 174.483 174.900 -0.121 0.000 1.041 162 G CA 0.263 45.315 45.100 -0.080 0.000 0.807 162 G HN 0.876 nan 8.290 nan 0.000 0.502 163 V N 0.326 120.187 119.914 -0.089 0.000 2.409 163 V HA 0.575 4.695 4.120 -0.001 0.000 0.290 163 V C -0.209 175.889 176.094 0.005 0.000 1.017 163 V CA -0.966 61.270 62.300 -0.107 0.000 0.841 163 V CB 1.719 33.471 31.823 -0.119 0.000 1.003 163 V HN 0.502 nan 8.190 nan 0.000 0.426 164 H N 2.251 121.260 119.070 -0.102 0.000 2.489 164 H HA 0.683 5.238 4.556 -0.001 0.000 0.343 164 H C -0.419 174.815 175.328 -0.157 0.000 1.086 164 H CA -0.010 55.920 56.048 -0.197 0.000 1.198 164 H CB 1.879 31.411 29.762 -0.383 0.000 1.490 164 H HN 0.599 nan 8.280 nan 0.000 0.504 165 T N 6.366 120.532 114.554 -0.648 0.000 2.809 165 T HA 0.274 4.624 4.350 -0.001 0.000 0.296 165 T C -0.582 173.824 174.700 -0.491 0.000 1.015 165 T CA -0.455 61.459 62.100 -0.310 0.000 0.954 165 T CB -0.238 68.559 68.868 -0.117 0.000 0.950 165 T HN 0.281 nan 8.240 nan 0.000 0.450 166 F N 3.727 123.628 119.950 -0.082 0.000 2.378 166 F HA 0.461 4.987 4.527 -0.001 0.000 0.319 166 F C -1.542 174.278 175.800 0.034 0.000 1.155 166 F CA -2.064 55.948 58.000 0.021 0.000 1.157 166 F CB 0.045 39.118 39.000 0.122 0.000 1.252 166 F HN 0.338 nan 8.300 nan 0.000 0.550 167 P HA 0.326 nan 4.420 nan 0.000 0.276 167 P C -1.351 176.076 177.300 0.213 0.000 1.261 167 P CA -0.683 62.528 63.100 0.185 0.000 0.800 167 P CB 0.506 32.297 31.700 0.153 0.000 1.066 168 A N 0.857 123.796 122.820 0.199 0.000 2.450 168 A HA 0.416 4.735 4.320 -0.001 0.000 0.255 168 A C 0.281 178.006 177.584 0.235 0.000 1.096 168 A CA -0.462 51.724 52.037 0.248 0.000 0.778 168 A CB -0.515 18.651 19.000 0.277 0.000 1.031 168 A HN 0.430 nan 8.150 nan 0.000 0.494 169 V N 1.618 121.637 119.914 0.176 0.000 2.614 169 V HA 0.447 4.566 4.120 -0.001 0.000 0.291 169 V C 0.117 176.251 176.094 0.067 0.000 1.049 169 V CA -0.717 61.649 62.300 0.110 0.000 1.038 169 V CB 0.508 32.362 31.823 0.052 0.000 0.980 169 V HN 0.758 nan 8.190 nan 0.000 0.481 170 L N 4.766 125.977 121.223 -0.020 0.000 2.265 170 L HA 0.485 4.825 4.340 -0.001 0.000 0.288 170 L C 0.206 176.979 176.870 -0.161 0.000 1.058 170 L CA 0.514 55.190 54.840 -0.273 0.000 0.809 170 L CB 1.003 42.886 42.059 -0.294 0.000 1.179 170 L HN 0.890 nan 8.230 nan 0.000 0.429 171 Q N 2.226 121.914 119.800 -0.186 0.000 2.180 171 Q HA 0.357 4.696 4.340 -0.001 0.000 0.241 171 Q C 1.213 177.150 176.000 -0.105 0.000 0.970 171 Q CA -0.416 55.322 55.803 -0.109 0.000 0.919 171 Q CB 1.551 30.236 28.738 -0.089 0.000 1.222 171 Q HN 0.784 nan 8.270 nan 0.000 0.482 172 S N 0.368 116.026 115.700 -0.070 0.000 2.380 172 S HA -0.237 4.232 4.470 -0.001 0.000 0.229 172 S C 1.824 176.378 174.600 -0.078 0.000 1.043 172 S CA 1.937 60.100 58.200 -0.062 0.000 1.038 172 S CB -0.380 62.793 63.200 -0.044 0.000 0.872 172 S HN 0.779 nan 8.310 nan 0.000 0.456 173 S N 0.521 116.170 115.700 -0.085 0.000 2.474 173 S HA 0.216 4.685 4.470 -0.001 0.000 0.235 173 S C 1.653 176.169 174.600 -0.141 0.000 0.997 173 S CA 0.886 59.029 58.200 -0.095 0.000 0.949 173 S CB -0.543 62.611 63.200 -0.077 0.000 0.766 173 S HN 0.975 nan 8.310 nan 0.000 0.517 174 G N 0.500 109.196 108.800 -0.174 0.000 2.141 174 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.242 174 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.242 174 G C -0.142 174.593 174.900 -0.277 0.000 0.982 174 G CA 0.261 45.217 45.100 -0.240 0.000 0.662 174 G HN 0.533 nan 8.290 nan 0.000 0.527 175 L N -0.414 120.676 121.223 -0.222 0.000 2.334 175 L HA 0.694 5.034 4.340 -0.001 0.000 0.272 175 L C 0.353 177.041 176.870 -0.303 0.000 1.020 175 L CA -1.497 53.254 54.840 -0.148 0.000 0.812 175 L CB 1.108 43.128 42.059 -0.064 0.000 1.264 175 L HN 0.074 nan 8.230 nan 0.000 0.439 176 Y N 0.018 120.122 120.300 -0.328 0.000 2.335 176 Y HA 0.431 4.981 4.550 -0.001 0.000 0.323 176 Y C 0.404 175.996 175.900 -0.513 0.000 1.224 176 Y CA -0.154 57.629 58.100 -0.529 0.000 1.241 176 Y CB 1.856 39.720 38.460 -0.993 0.000 1.235 176 Y HN 0.463 nan 8.280 nan 0.000 0.492 177 S N 2.328 118.020 115.700 -0.013 0.000 2.569 177 S HA 0.816 5.285 4.470 -0.001 0.000 0.280 177 S C -1.423 173.324 174.600 0.244 0.000 1.111 177 S CA -0.765 57.528 58.200 0.154 0.000 0.887 177 S CB 1.840 65.107 63.200 0.111 0.000 1.095 177 S HN 0.530 nan 8.310 nan 0.000 0.476 178 L N -1.199 120.199 121.223 0.291 0.000 2.503 178 L HA 1.009 5.348 4.340 -0.001 0.000 0.248 178 L C -0.650 176.337 176.870 0.194 0.000 1.126 178 L CA -0.545 54.436 54.840 0.235 0.000 0.929 178 L CB 1.203 43.417 42.059 0.257 0.000 1.544 178 L HN 0.523 nan 8.230 nan 0.000 0.404 179 S N -0.904 114.928 115.700 0.221 0.000 2.579 179 S HA 0.822 5.291 4.470 -0.001 0.000 0.272 179 S C -1.468 173.340 174.600 0.345 0.000 1.141 179 S CA -0.551 57.791 58.200 0.237 0.000 0.843 179 S CB 1.813 65.114 63.200 0.169 0.000 1.122 179 S HN 0.867 nan 8.310 nan 0.000 0.468 180 S N 1.147 117.053 115.700 0.344 0.000 2.571 180 S HA 0.729 5.198 4.470 -0.001 0.000 0.284 180 S C -1.554 173.325 174.600 0.464 0.000 1.128 180 S CA -0.454 57.995 58.200 0.415 0.000 0.970 180 S CB 1.414 64.872 63.200 0.431 0.000 1.039 180 S HN 0.584 nan 8.310 nan 0.000 0.485 181 V N 5.710 125.824 119.914 0.334 0.000 2.604 181 V HA 0.798 4.917 4.120 -0.001 0.000 0.305 181 V C -1.113 174.919 176.094 -0.104 0.000 1.043 181 V CA -0.312 62.084 62.300 0.160 0.000 0.888 181 V CB 1.857 33.828 31.823 0.246 0.000 0.995 181 V HN 0.708 nan 8.190 nan 0.000 0.429 182 V N 5.184 124.883 119.914 -0.359 0.000 2.487 182 V HA 0.480 4.600 4.120 -0.001 0.000 0.298 182 V C 0.107 175.987 176.094 -0.357 0.000 1.028 182 V CA -0.413 61.559 62.300 -0.547 0.000 0.860 182 V CB 2.383 33.544 31.823 -1.102 0.000 0.991 182 V HN 0.961 nan 8.190 nan 0.000 0.427 183 T N 3.525 117.930 114.554 -0.249 0.000 3.262 183 T HA 0.365 4.715 4.350 -0.001 0.000 0.374 183 T C -0.241 174.364 174.700 -0.158 0.000 1.504 183 T CA -0.382 61.617 62.100 -0.168 0.000 1.158 183 T CB 0.246 69.055 68.868 -0.099 0.000 1.157 183 T HN 0.563 nan 8.240 nan 0.000 0.644 184 V N 0.514 120.306 119.914 -0.204 0.000 2.439 184 V HA 0.584 4.703 4.120 -0.001 0.000 0.282 184 V C -2.730 173.324 176.094 -0.066 0.000 1.039 184 V CA -3.121 59.102 62.300 -0.128 0.000 0.913 184 V CB 0.696 32.416 31.823 -0.171 0.000 0.983 184 V HN 0.262 nan 8.190 nan 0.000 0.460 185 P HA 0.184 nan 4.420 nan 0.000 0.266 185 P C 0.899 178.210 177.300 0.018 0.000 1.195 185 P CA 0.249 63.347 63.100 -0.002 0.000 0.768 185 P CB 0.764 32.467 31.700 0.006 0.000 0.838 186 S N 0.950 116.657 115.700 0.011 0.000 2.399 186 S HA -0.138 4.332 4.470 -0.001 0.000 0.231 186 S C 1.962 176.581 174.600 0.032 0.000 1.022 186 S CA 1.466 59.677 58.200 0.020 0.000 0.983 186 S CB -0.582 62.624 63.200 0.010 0.000 0.803 186 S HN 0.482 nan 8.310 nan 0.000 0.480 187 S N 1.338 117.055 115.700 0.027 0.000 2.380 187 S HA -0.167 4.302 4.470 -0.001 0.000 0.229 187 S C 2.131 176.754 174.600 0.039 0.000 1.043 187 S CA 1.420 59.636 58.200 0.028 0.000 1.038 187 S CB -0.520 62.693 63.200 0.021 0.000 0.872 187 S HN 0.592 nan 8.310 nan 0.000 0.456 188 S N 0.612 116.345 115.700 0.055 0.000 2.419 188 S HA -0.040 4.430 4.470 -0.001 0.000 0.233 188 S C 1.548 176.202 174.600 0.090 0.000 1.016 188 S CA 0.622 58.865 58.200 0.072 0.000 0.974 188 S CB -0.333 62.930 63.200 0.106 0.000 0.786 188 S HN 0.271 nan 8.310 nan 0.000 0.492 189 L N 1.249 122.541 121.223 0.115 0.000 2.450 189 L HA 0.080 4.420 4.340 -0.001 0.000 0.224 189 L C 2.277 179.205 176.870 0.096 0.000 1.149 189 L CA 1.450 56.382 54.840 0.152 0.000 0.816 189 L CB -1.049 41.085 42.059 0.124 0.000 0.932 189 L HN 0.436 nan 8.230 nan 0.000 0.449 190 G N -2.410 106.424 108.800 0.057 0.000 3.088 190 G HA2 0.025 3.984 3.960 -0.001 0.000 0.217 190 G HA3 0.025 3.984 3.960 -0.001 0.000 0.217 190 G C 1.332 176.242 174.900 0.017 0.000 1.159 190 G CA 0.797 45.919 45.100 0.036 0.000 0.760 190 G HN 0.436 nan 8.290 nan 0.000 0.550 191 T N -3.985 110.572 114.554 0.005 0.000 2.964 191 T HA 0.271 4.621 4.350 -0.001 0.000 0.249 191 T C 0.841 175.508 174.700 -0.055 0.000 1.000 191 T CA -0.117 61.972 62.100 -0.018 0.000 0.992 191 T CB 0.429 69.287 68.868 -0.016 0.000 1.087 191 T HN 0.018 nan 8.240 nan 0.000 0.489 192 Q N 3.156 122.904 119.800 -0.087 0.000 2.290 192 Q HA 0.390 4.729 4.340 -0.001 0.000 0.259 192 Q C -0.656 175.208 176.000 -0.226 0.000 0.941 192 Q CA -0.072 55.585 55.803 -0.243 0.000 0.912 192 Q CB 1.833 30.299 28.738 -0.454 0.000 1.244 192 Q HN 0.592 nan 8.270 nan 0.000 0.441 193 T N 0.445 114.871 114.554 -0.214 0.000 2.837 193 T HA 0.526 4.876 4.350 -0.001 0.000 0.285 193 T C -0.460 174.116 174.700 -0.208 0.000 0.984 193 T CA -0.460 61.575 62.100 -0.108 0.000 1.049 193 T CB 0.427 69.282 68.868 -0.022 0.000 0.947 193 T HN 0.272 nan 8.240 nan 0.000 0.472 194 Y N 1.858 122.225 120.300 0.111 0.000 2.335 194 Y HA 0.587 5.136 4.550 -0.001 0.000 0.338 194 Y C 0.134 176.165 175.900 0.218 0.000 0.977 194 Y CA -1.310 56.903 58.100 0.188 0.000 1.114 194 Y CB 1.161 39.752 38.460 0.219 0.000 1.182 194 Y HN 0.573 nan 8.280 nan 0.000 0.463 195 I N 3.923 124.696 120.570 0.338 0.000 2.404 195 I HA 0.393 4.563 4.170 -0.001 0.000 0.293 195 I C -0.468 175.666 176.117 0.029 0.000 0.992 195 I CA -0.849 60.546 61.300 0.158 0.000 1.149 195 I CB 1.170 39.206 38.000 0.059 0.000 1.315 195 I HN 0.644 nan 8.210 nan 0.000 0.446 196 c N 3.339 121.741 118.600 -0.330 0.000 2.319 196 c HA 0.603 5.173 4.570 -0.001 0.000 0.335 196 c C -0.323 173.478 174.090 -0.482 0.000 1.274 196 c CA -0.778 55.002 56.329 -0.914 0.000 1.806 196 c CB -0.444 41.108 42.510 -1.596 0.000 2.329 196 c HN 0.842 nan 8.230 nan 0.000 0.524 197 N N 2.589 121.031 118.700 -0.431 0.000 2.444 197 N HA 0.558 5.297 4.740 -0.001 0.000 0.262 197 N C -0.989 174.369 175.510 -0.253 0.000 0.974 197 N CA -0.480 52.420 53.050 -0.250 0.000 0.933 197 N CB 1.778 40.167 38.487 -0.164 0.000 1.137 197 N HN 0.640 nan 8.380 nan 0.000 0.498 198 V N 2.239 122.028 119.914 -0.209 0.000 2.398 198 V HA 0.375 4.495 4.120 -0.001 0.000 0.286 198 V C -0.285 175.725 176.094 -0.140 0.000 1.026 198 V CA -0.758 61.428 62.300 -0.190 0.000 0.868 198 V CB 1.287 32.990 31.823 -0.200 0.000 0.982 198 V HN 0.678 nan 8.190 nan 0.000 0.443 199 N N 2.837 121.461 118.700 -0.127 0.000 2.372 199 N HA 0.321 5.060 4.740 -0.001 0.000 0.285 199 N C -1.054 174.415 175.510 -0.067 0.000 1.008 199 N CA -0.381 52.615 53.050 -0.090 0.000 0.880 199 N CB 1.196 39.631 38.487 -0.087 0.000 1.239 199 N HN 0.872 nan 8.380 nan 0.000 0.484 200 H N 4.564 123.532 119.070 -0.170 0.000 2.675 200 H HA 0.150 4.705 4.556 -0.001 0.000 0.258 200 H C 0.620 175.878 175.328 -0.116 0.000 1.271 200 H CA -0.469 55.467 56.048 -0.186 0.000 1.462 200 H CB 0.796 30.427 29.762 -0.218 0.000 1.467 200 H HN 0.529 nan 8.280 nan 0.000 0.501 201 K N 2.457 122.681 120.400 -0.293 0.000 2.148 201 K HA -0.006 4.313 4.320 -0.001 0.000 0.204 201 K C -1.343 175.054 176.600 -0.338 0.000 1.050 201 K CA 0.296 56.430 56.287 -0.255 0.000 0.942 201 K CB -1.313 31.093 32.500 -0.155 0.000 0.724 201 K HN 0.423 nan 8.250 nan 0.000 0.446 202 P HA -0.113 nan 4.420 nan 0.000 0.219 202 P C 1.229 178.363 177.300 -0.277 0.000 1.146 202 P CA 1.703 64.576 63.100 -0.378 0.000 0.808 202 P CB -0.045 31.424 31.700 -0.386 0.000 0.779 203 S N -3.253 112.226 115.700 -0.368 0.000 2.539 203 S HA 0.146 4.615 4.470 -0.001 0.000 0.221 203 S C 0.508 175.083 174.600 -0.042 0.000 0.987 203 S CA -0.264 57.901 58.200 -0.057 0.000 0.929 203 S CB -1.113 62.190 63.200 0.173 0.000 0.832 203 S HN 0.022 nan 8.310 nan 0.000 0.492 204 N N 0.940 119.580 118.700 -0.100 0.000 2.727 204 N HA -0.123 4.617 4.740 -0.001 0.000 0.251 204 N C -1.242 174.252 175.510 -0.026 0.000 1.040 204 N CA 0.980 53.993 53.050 -0.062 0.000 0.712 204 N CB -1.331 37.130 38.487 -0.043 0.000 0.912 204 N HN 0.406 nan 8.380 nan 0.000 0.545 205 T N 1.004 115.553 114.554 -0.008 0.000 2.779 205 T HA 0.356 4.705 4.350 -0.001 0.000 0.280 205 T C -0.046 174.642 174.700 -0.019 0.000 0.987 205 T CA -0.380 61.725 62.100 0.010 0.000 0.966 205 T CB 1.669 70.575 68.868 0.063 0.000 0.933 205 T HN 0.074 nan 8.240 nan 0.000 0.442 206 K N 3.028 123.406 120.400 -0.036 0.000 2.450 206 K HA 0.656 4.975 4.320 -0.001 0.000 0.257 206 K C -1.414 175.149 176.600 -0.061 0.000 0.953 206 K CA -0.577 55.678 56.287 -0.054 0.000 0.844 206 K CB 1.453 33.922 32.500 -0.050 0.000 1.103 206 K HN 0.331 nan 8.250 nan 0.000 0.429 207 V N 3.323 123.187 119.914 -0.084 0.000 2.604 207 V HA 0.300 4.419 4.120 -0.001 0.000 0.305 207 V C -0.780 175.249 176.094 -0.109 0.000 1.043 207 V CA -0.932 61.313 62.300 -0.092 0.000 0.888 207 V CB 2.006 33.763 31.823 -0.111 0.000 0.995 207 V HN 0.732 nan 8.190 nan 0.000 0.429 208 D N 3.703 124.049 120.400 -0.090 0.000 2.192 208 D HA 0.505 5.144 4.640 -0.001 0.000 0.246 208 D C -0.402 175.849 176.300 -0.081 0.000 1.042 208 D CA -0.486 53.459 54.000 -0.093 0.000 0.847 208 D CB 1.977 42.741 40.800 -0.061 0.000 1.186 208 D HN 0.169 nan 8.370 nan 0.000 0.461 209 K N 1.657 121.999 120.400 -0.097 0.000 2.426 209 K HA 0.279 4.598 4.320 -0.001 0.000 0.254 209 K C -0.609 175.998 176.600 0.013 0.000 0.936 209 K CA -0.637 55.620 56.287 -0.051 0.000 0.801 209 K CB 1.749 34.203 32.500 -0.077 0.000 1.139 209 K HN 0.225 nan 8.250 nan 0.000 0.424 210 K N 2.304 122.737 120.400 0.055 0.000 2.310 210 K HA 0.231 4.550 4.320 -0.001 0.000 0.290 210 K C -0.175 176.514 176.600 0.149 0.000 1.077 210 K CA -0.436 55.915 56.287 0.108 0.000 0.922 210 K CB 0.862 33.411 32.500 0.081 0.000 1.057 210 K HN 0.137 nan 8.250 nan 0.000 0.479 211 V N 4.459 124.513 119.914 0.233 0.000 2.247 211 V HA 0.098 4.218 4.120 -0.001 0.000 0.262 211 V C 0.498 176.721 176.094 0.215 0.000 1.096 211 V CA -0.212 62.227 62.300 0.232 0.000 0.895 211 V CB -0.097 31.909 31.823 0.306 0.000 1.141 211 V HN 0.740 nan 8.190 nan 0.000 0.478 212 E N 4.925 125.219 120.200 0.157 0.000 3.362 212 E HA 0.502 4.851 4.350 -0.001 0.000 0.253 212 E C -2.299 174.361 176.600 0.100 0.000 0.962 212 E CA -1.596 54.885 56.400 0.135 0.000 1.399 212 E CB 0.588 30.352 29.700 0.106 0.000 1.668 212 E HN 0.400 nan 8.360 nan 0.000 0.563 213 P HA 0.168 nan 4.420 nan 0.000 0.282 213 P C -0.274 177.055 177.300 0.048 0.000 1.259 213 P CA -0.180 62.956 63.100 0.060 0.000 0.826 213 P CB 0.992 32.723 31.700 0.052 0.000 1.064 214 K N 1.117 121.540 120.400 0.038 0.000 2.442 214 K HA -0.055 4.264 4.320 -0.001 0.000 0.199 214 K C 0.628 177.243 176.600 0.026 0.000 1.044 214 K CA 0.983 57.288 56.287 0.030 0.000 0.941 214 K CB -0.695 31.818 32.500 0.021 0.000 0.759 214 K HN 0.650 nan 8.250 nan 0.000 0.472 215 S N 0.000 115.716 115.700 0.027 0.000 2.498 215 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 215 S CA 0.000 58.214 58.200 0.024 0.000 1.107 215 S CB 0.000 63.216 63.200 0.027 0.000 0.593 215 S HN 0.000 nan 8.310 nan 0.000 0.517