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 3l3j_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFYT AMSRPGRGEP RFITVGYVDD TLFVRFDSDA TSPRKEPRAP DATA SEQUENCE WIEQEGPEYW DRETQISKTN TQTYRENLRT ALRYYNQSEA GSHIIQRMYG DATA SEQUENCE cDVGPDGRLL RGYDQDAYDG KDYIALNEDL SSWTAADTAA QITQRKWEAA DATA SEQUENCE RVAEQDRAYL EGLcVESLRR YLENGKETLQ RADPPKTHVT HHPISDHEVT DATA SEQUENCE LRcWALGFYP AEITLTWQRD GEDQTQDTEL VETRPAGDRT FQKWAAVVVP DATA SEQUENCE SGEEQRYTcH VQHEGLPKPL TLRWEP 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.971 3.960 0.018 0.000 0.244 1 G C 0.000 174.657 174.900 -0.405 0.000 0.946 1 G CA 0.000 44.965 45.100 -0.225 0.000 0.502 2 S N -0.101 115.358 115.700 -0.402 0.000 2.646 2 S HA 0.800 5.280 4.470 0.018 0.000 0.276 2 S C -0.726 173.536 174.600 -0.564 0.000 1.222 2 S CA -0.610 57.373 58.200 -0.362 0.000 1.014 2 S CB 0.975 64.079 63.200 -0.159 0.000 0.991 2 S HN 0.552 nan 8.310 nan 0.000 0.533 3 H N 0.220 119.295 119.070 0.009 0.000 2.946 3 H HA 0.696 5.263 4.556 0.019 0.000 0.365 3 H C -0.619 174.732 175.328 0.037 0.000 1.197 3 H CA -0.714 55.348 56.048 0.022 0.000 1.131 3 H CB 1.884 31.652 29.762 0.010 0.000 1.849 3 H HN 0.715 nan 8.280 nan 0.000 0.555 4 S N 0.811 116.633 115.700 0.202 0.000 2.556 4 S HA 0.611 5.092 4.470 0.018 0.000 0.271 4 S C -0.746 173.948 174.600 0.157 0.000 1.135 4 S CA -0.970 57.322 58.200 0.153 0.000 0.858 4 S CB 2.698 65.976 63.200 0.129 0.000 1.114 4 S HN 0.593 nan 8.310 nan 0.000 0.468 5 M N 2.266 121.948 119.600 0.137 0.000 2.326 5 M HA 0.620 5.110 4.480 0.018 0.000 0.306 5 M C -1.552 174.782 176.300 0.057 0.000 1.054 5 M CA -0.400 54.985 55.300 0.142 0.000 0.922 5 M CB 1.542 34.236 32.600 0.157 0.000 1.632 5 M HN 0.778 nan 8.290 nan 0.000 0.436 6 R N 3.445 123.931 120.500 -0.022 0.000 2.686 6 R HA 0.459 4.809 4.340 0.018 0.000 0.283 6 R C -2.095 173.914 176.300 -0.484 0.000 0.978 6 R CA -0.589 55.333 56.100 -0.297 0.000 0.897 6 R CB 2.044 32.100 30.300 -0.406 0.000 1.192 6 R HN 0.695 nan 8.270 nan 0.000 0.457 7 Y N 1.479 121.442 120.300 -0.562 0.000 2.364 7 Y HA 0.456 5.016 4.550 0.017 0.000 0.340 7 Y C -0.346 175.259 175.900 -0.492 0.000 0.975 7 Y CA -0.593 57.271 58.100 -0.394 0.000 1.089 7 Y CB 1.438 39.612 38.460 -0.476 0.000 1.192 7 Y HN 0.368 nan 8.280 nan 0.000 0.454 8 F N 3.604 123.705 119.950 0.250 0.000 2.403 8 F HA 0.396 4.933 4.527 0.017 0.000 0.355 8 F C -0.955 175.022 175.800 0.295 0.000 1.119 8 F CA -1.245 56.876 58.000 0.202 0.000 1.007 8 F CB 0.535 39.632 39.000 0.162 0.000 1.194 8 F HN 0.311 nan 8.300 nan 0.000 0.443 9 Y N 1.165 121.529 120.300 0.107 0.000 2.310 9 Y HA 0.522 5.083 4.550 0.018 0.000 0.326 9 Y C 0.469 176.297 175.900 -0.121 0.000 1.151 9 Y CA -1.685 56.307 58.100 -0.179 0.000 1.195 9 Y CB 1.393 39.686 38.460 -0.280 0.000 1.210 9 Y HN 0.392 nan 8.280 nan 0.000 0.483 10 T N 2.266 116.753 114.554 -0.112 0.000 2.890 10 T HA 0.707 5.068 4.350 0.018 0.000 0.295 10 T C -0.634 174.035 174.700 -0.051 0.000 0.993 10 T CA -0.726 61.368 62.100 -0.010 0.000 0.979 10 T CB 1.105 69.979 68.868 0.009 0.000 0.967 10 T HN 0.687 nan 8.240 nan 0.000 0.441 11 A N 4.359 127.272 122.820 0.156 0.000 2.287 11 A HA 0.829 5.159 4.320 0.018 0.000 0.317 11 A C -0.364 177.355 177.584 0.224 0.000 1.220 11 A CA -0.804 51.401 52.037 0.281 0.000 0.835 11 A CB 0.418 19.731 19.000 0.523 0.000 1.180 11 A HN 0.850 nan 8.150 nan 0.000 0.500 12 M N 3.244 122.948 119.600 0.174 0.000 2.053 12 M HA 0.273 4.763 4.480 0.018 0.000 0.297 12 M C 0.271 176.646 176.300 0.125 0.000 0.921 12 M CA -0.338 55.040 55.300 0.129 0.000 0.918 12 M CB 1.937 34.583 32.600 0.078 0.000 1.499 12 M HN 0.745 nan 8.290 nan 0.000 0.422 13 S N 2.968 118.754 115.700 0.143 0.000 2.585 13 S HA 0.570 5.051 4.470 0.018 0.000 0.273 13 S C 0.114 174.766 174.600 0.086 0.000 1.339 13 S CA -0.657 57.619 58.200 0.127 0.000 1.028 13 S CB 0.594 63.893 63.200 0.164 0.000 0.906 13 S HN 0.868 nan 8.310 nan 0.000 0.528 14 R N -0.250 120.292 120.500 0.070 0.000 2.734 14 R HA 0.322 4.673 4.340 0.018 0.000 0.242 14 R C -3.261 173.064 176.300 0.041 0.000 1.617 14 R CA -1.474 54.653 56.100 0.045 0.000 1.572 14 R CB -0.028 30.294 30.300 0.036 0.000 1.477 14 R HN 0.402 nan 8.270 nan 0.000 0.707 15 P HA -0.014 nan 4.420 nan 0.000 0.262 15 P C 0.830 178.148 177.300 0.030 0.000 1.182 15 P CA 1.733 64.859 63.100 0.043 0.000 0.761 15 P CB 0.944 32.674 31.700 0.051 0.000 0.795 16 G N 3.526 112.342 108.800 0.026 0.000 2.175 16 G HA2 -0.263 3.708 3.960 0.018 0.000 0.244 16 G HA3 -0.263 3.708 3.960 0.018 0.000 0.244 16 G C 0.631 175.541 174.900 0.017 0.000 0.982 16 G CA -0.236 44.876 45.100 0.019 0.000 0.641 16 G HN 0.585 nan 8.290 nan 0.000 0.527 17 R N -0.088 120.424 120.500 0.020 0.000 2.668 17 R HA 0.499 4.849 4.340 0.018 0.000 0.435 17 R C 0.987 177.300 176.300 0.021 0.000 1.059 17 R CA 0.440 56.551 56.100 0.017 0.000 1.073 17 R CB 0.824 31.133 30.300 0.015 0.000 1.401 17 R HN 1.509 nan 8.270 nan 0.000 0.590 18 G N 0.984 109.798 108.800 0.024 0.000 2.582 18 G HA2 -0.194 3.777 3.960 0.018 0.000 0.222 18 G HA3 -0.194 3.777 3.960 0.018 0.000 0.222 18 G C -0.911 174.011 174.900 0.037 0.000 1.311 18 G CA -0.889 44.227 45.100 0.027 0.000 0.915 18 G HN 0.085 nan 8.290 nan 0.000 0.528 19 E N 1.023 121.247 120.200 0.041 0.000 2.349 19 E HA 0.455 4.816 4.350 0.018 0.000 0.265 19 E C -2.046 174.597 176.600 0.072 0.000 1.064 19 E CA -1.378 55.053 56.400 0.053 0.000 0.886 19 E CB 0.614 30.343 29.700 0.048 0.000 1.036 19 E HN 0.234 nan 8.360 nan 0.000 0.413 20 P HA -0.010 nan 4.420 nan 0.000 0.265 20 P C -0.193 177.193 177.300 0.143 0.000 1.187 20 P CA 0.355 63.527 63.100 0.121 0.000 0.766 20 P CB 0.402 32.191 31.700 0.149 0.000 0.820 21 R N 3.238 123.816 120.500 0.131 0.000 2.347 21 R HA 0.322 4.673 4.340 0.018 0.000 0.304 21 R C -1.004 175.418 176.300 0.204 0.000 1.072 21 R CA -0.279 55.900 56.100 0.132 0.000 0.980 21 R CB -0.083 30.259 30.300 0.070 0.000 0.986 21 R HN 0.357 nan 8.270 nan 0.000 0.448 22 F N 6.034 126.032 119.950 0.079 0.000 2.444 22 F HA 0.517 5.054 4.527 0.017 0.000 0.342 22 F C -0.941 174.924 175.800 0.108 0.000 1.121 22 F CA -0.742 57.314 58.000 0.093 0.000 0.997 22 F CB 0.945 40.009 39.000 0.106 0.000 1.130 22 F HN 0.358 nan 8.300 nan 0.000 0.454 23 I N 4.939 125.165 120.570 -0.573 0.000 2.533 23 I HA 0.361 4.541 4.170 0.018 0.000 0.290 23 I C -0.918 174.927 176.117 -0.453 0.000 1.056 23 I CA -0.416 60.698 61.300 -0.310 0.000 1.057 23 I CB 2.471 40.387 38.000 -0.140 0.000 1.240 23 I HN 0.517 nan 8.210 nan 0.000 0.423 24 T N 5.564 120.043 114.554 -0.125 0.000 2.848 24 T HA 0.595 4.955 4.350 0.018 0.000 0.285 24 T C -0.703 174.075 174.700 0.131 0.000 0.995 24 T CA -0.549 61.550 62.100 -0.002 0.000 0.970 24 T CB 1.940 70.809 68.868 0.002 0.000 0.976 24 T HN 0.372 nan 8.240 nan 0.000 0.441 25 V N 0.267 120.312 119.914 0.218 0.000 2.735 25 V HA 1.044 5.174 4.120 0.018 0.000 0.310 25 V C -0.000 176.196 176.094 0.171 0.000 1.061 25 V CA -0.933 61.443 62.300 0.127 0.000 0.913 25 V CB 1.807 33.691 31.823 0.102 0.000 1.005 25 V HN 0.996 nan 8.190 nan 0.000 0.428 26 G N 2.372 111.049 108.800 -0.205 0.000 2.530 26 G HA2 0.687 4.658 3.960 0.018 0.000 0.316 26 G HA3 0.687 4.658 3.960 0.018 0.000 0.316 26 G C -1.871 172.808 174.900 -0.368 0.000 1.298 26 G CA -0.595 44.199 45.100 -0.510 0.000 0.948 26 G HN 0.659 nan 8.290 nan 0.000 0.486 27 Y N 1.069 121.466 120.300 0.162 0.000 2.391 27 Y HA 0.439 5.000 4.550 0.019 0.000 0.341 27 Y C 0.035 176.201 175.900 0.443 0.000 0.965 27 Y CA -0.799 57.544 58.100 0.405 0.000 1.067 27 Y CB 2.786 41.465 38.460 0.364 0.000 1.199 27 Y HN 0.357 nan 8.280 nan 0.000 0.450 28 V N 4.806 125.087 119.914 0.612 0.000 2.364 28 V HA 0.213 4.344 4.120 0.018 0.000 0.272 28 V C -0.065 176.262 176.094 0.388 0.000 1.036 28 V CA -0.591 61.923 62.300 0.356 0.000 0.880 28 V CB 0.432 32.352 31.823 0.161 0.000 0.991 28 V HN 0.963 nan 8.190 nan 0.000 0.460 29 D N 3.517 124.102 120.400 0.309 0.000 3.771 29 D HA -0.242 4.409 4.640 0.018 0.000 0.145 29 D C 0.519 176.994 176.300 0.293 0.000 0.892 29 D CA 1.821 55.978 54.000 0.261 0.000 1.080 29 D CB -0.366 40.605 40.800 0.285 0.000 0.498 29 D HN 0.728 nan 8.370 nan 0.000 0.499 30 D N 0.882 121.473 120.400 0.317 0.000 2.491 30 D HA 0.152 4.803 4.640 0.018 0.000 0.228 30 D C -0.293 176.422 176.300 0.692 0.000 1.183 30 D CA 0.319 54.554 54.000 0.392 0.000 0.827 30 D CB 0.179 41.094 40.800 0.191 0.000 0.989 30 D HN 0.082 nan 8.370 nan 0.000 0.494 31 T N 1.305 116.276 114.554 0.696 0.000 2.770 31 T HA 0.303 4.663 4.350 0.018 0.000 0.283 31 T C 0.098 175.074 174.700 0.460 0.000 0.988 31 T CA -0.659 61.782 62.100 0.568 0.000 0.957 31 T CB 2.080 71.251 68.868 0.505 0.000 0.930 31 T HN -0.005 nan 8.240 nan 0.000 0.443 32 L N 4.949 126.250 121.223 0.130 0.000 2.410 32 L HA 0.376 4.726 4.340 0.018 0.000 0.273 32 L C 0.442 177.261 176.870 -0.086 0.000 1.144 32 L CA 0.086 54.708 54.840 -0.364 0.000 0.863 32 L CB -0.142 41.650 42.059 -0.445 0.000 1.140 32 L HN 0.769 nan 8.230 nan 0.000 0.463 33 F N 4.534 124.349 119.950 -0.225 0.000 2.712 33 F HA 0.566 5.102 4.527 0.016 0.000 0.297 33 F C -0.218 175.461 175.800 -0.201 0.000 1.114 33 F CA -0.174 57.654 58.000 -0.287 0.000 1.305 33 F CB 0.192 39.012 39.000 -0.299 0.000 1.086 33 F HN 0.274 nan 8.300 nan 0.000 0.599 34 V N 1.346 120.898 119.914 -0.604 0.000 3.147 34 V HA 0.593 4.724 4.120 0.018 0.000 0.299 34 V C -1.596 174.371 176.094 -0.212 0.000 1.302 34 V CA -0.771 61.322 62.300 -0.345 0.000 1.015 34 V CB 2.392 33.995 31.823 -0.367 0.000 1.086 34 V HN 0.500 nan 8.190 nan 0.000 0.437 35 R N 4.164 124.650 120.500 -0.023 0.000 2.643 35 R HA 0.672 5.023 4.340 0.018 0.000 0.269 35 R C -2.668 173.726 176.300 0.158 0.000 1.037 35 R CA -0.462 55.654 56.100 0.027 0.000 0.894 35 R CB 2.167 32.441 30.300 -0.043 0.000 1.238 35 R HN 0.708 nan 8.270 nan 0.000 0.459 36 F N 2.448 122.396 119.950 -0.002 0.000 2.596 36 F HA 0.445 4.981 4.527 0.016 0.000 0.311 36 F C -1.871 173.928 175.800 -0.002 0.000 1.116 36 F CA -0.520 57.493 58.000 0.021 0.000 0.957 36 F CB 2.232 41.270 39.000 0.063 0.000 1.250 36 F HN 0.664 nan 8.300 nan 0.000 0.444 37 D N 2.524 122.573 120.400 -0.585 0.000 2.763 37 D HA 0.191 4.841 4.640 0.018 0.000 0.235 37 D C 0.158 176.167 176.300 -0.484 0.000 1.334 37 D CA -0.039 53.760 54.000 -0.335 0.000 0.950 37 D CB 2.030 42.710 40.800 -0.199 0.000 1.433 37 D HN 0.477 nan 8.370 nan 0.000 0.580 38 S N 2.246 117.830 115.700 -0.193 0.000 2.547 38 S HA -0.091 4.389 4.470 0.018 0.000 0.235 38 S C 0.820 175.368 174.600 -0.086 0.000 0.980 38 S CA 0.565 58.708 58.200 -0.096 0.000 0.941 38 S CB 0.107 63.406 63.200 0.166 0.000 0.763 38 S HN 0.371 nan 8.310 nan 0.000 0.532 39 D N 1.984 122.329 120.400 -0.091 0.000 2.348 39 D HA 0.387 5.037 4.640 0.018 0.000 0.211 39 D C 0.916 177.160 176.300 -0.093 0.000 0.998 39 D CA 0.441 54.400 54.000 -0.067 0.000 0.873 39 D CB -0.062 40.713 40.800 -0.043 0.000 0.925 39 D HN 0.584 nan 8.370 nan 0.000 0.524 40 A N 0.254 122.985 122.820 -0.150 0.000 2.507 40 A HA 0.104 4.435 4.320 0.018 0.000 0.235 40 A C 1.701 179.222 177.584 -0.105 0.000 1.070 40 A CA 0.224 52.177 52.037 -0.139 0.000 0.768 40 A CB 0.257 19.141 19.000 -0.194 0.000 1.011 40 A HN 0.110 nan 8.150 nan 0.000 0.502 41 T N 1.188 115.694 114.554 -0.080 0.000 2.653 41 T HA -0.094 4.267 4.350 0.018 0.000 0.268 41 T C 0.879 175.545 174.700 -0.057 0.000 1.035 41 T CA 2.207 64.272 62.100 -0.058 0.000 1.154 41 T CB -0.140 68.699 68.868 -0.049 0.000 0.862 41 T HN 0.551 nan 8.240 nan 0.000 0.441 42 S N 1.964 117.623 115.700 -0.068 0.000 2.622 42 S HA 0.390 4.871 4.470 0.018 0.000 0.283 42 S C -2.712 171.835 174.600 -0.088 0.000 1.197 42 S CA -1.162 57.005 58.200 -0.056 0.000 1.146 42 S CB 1.363 64.542 63.200 -0.035 0.000 1.007 42 S HN 0.133 nan 8.310 nan 0.000 0.478 43 P HA 0.149 nan 4.420 nan 0.000 0.260 43 P C -0.346 176.903 177.300 -0.084 0.000 1.207 43 P CA 0.113 63.046 63.100 -0.279 0.000 0.780 43 P CB 0.122 31.682 31.700 -0.233 0.000 0.789 44 R N 1.276 121.713 120.500 -0.105 0.000 2.710 44 R HA 0.487 4.837 4.340 0.018 0.000 0.270 44 R C -0.992 175.508 176.300 0.333 0.000 1.021 44 R CA -1.275 54.967 56.100 0.237 0.000 0.889 44 R CB 0.960 31.345 30.300 0.142 0.000 1.243 44 R HN -0.068 nan 8.270 nan 0.000 0.464 45 K N 1.974 122.688 120.400 0.522 0.000 2.472 45 K HA 0.041 4.372 4.320 0.018 0.000 0.280 45 K C -0.623 176.135 176.600 0.263 0.000 1.028 45 K CA 0.723 57.286 56.287 0.460 0.000 1.045 45 K CB 0.500 33.321 32.500 0.535 0.000 0.902 45 K HN 0.583 nan 8.250 nan 0.000 0.478 46 E N 3.744 124.027 120.200 0.139 0.000 2.248 46 E HA 0.299 4.659 4.350 0.018 0.000 0.267 46 E C -2.439 174.100 176.600 -0.101 0.000 0.877 46 E CA -2.184 54.149 56.400 -0.111 0.000 0.759 46 E CB 2.007 31.642 29.700 -0.109 0.000 1.182 46 E HN 0.265 nan 8.360 nan 0.000 0.418 47 P HA 0.140 nan 4.420 nan 0.000 0.275 47 P C -0.155 177.057 177.300 -0.147 0.000 1.227 47 P CA -0.283 62.740 63.100 -0.128 0.000 0.781 47 P CB 0.826 32.384 31.700 -0.236 0.000 0.906 48 R N 0.848 121.255 120.500 -0.155 0.000 2.549 48 R HA 0.541 4.892 4.340 0.018 0.000 0.344 48 R C -0.068 176.104 176.300 -0.214 0.000 0.979 48 R CA -0.180 55.819 56.100 -0.170 0.000 1.140 48 R CB 0.908 31.110 30.300 -0.162 0.000 1.377 48 R HN 0.529 nan 8.270 nan 0.000 0.541 49 A N 1.061 123.678 122.820 -0.339 0.000 2.520 49 A HA 0.581 4.912 4.320 0.018 0.000 0.298 49 A C -2.352 174.902 177.584 -0.551 0.000 1.051 49 A CA -1.202 50.522 52.037 -0.521 0.000 0.690 49 A CB 1.992 20.422 19.000 -0.950 0.000 1.281 49 A HN -0.197 nan 8.150 nan 0.000 0.402 50 P HA -0.124 nan 4.420 nan 0.000 0.217 50 P C 1.390 178.602 177.300 -0.147 0.000 1.150 50 P CA 1.560 64.549 63.100 -0.185 0.000 0.832 50 P CB -0.078 31.594 31.700 -0.047 0.000 0.787 51 W N -1.093 120.204 121.300 -0.004 0.000 2.525 51 W HA 0.076 4.747 4.660 0.017 0.000 0.259 51 W C 1.164 177.669 176.519 -0.024 0.000 1.253 51 W CA -0.013 57.322 57.345 -0.017 0.000 1.262 51 W CB -1.294 28.144 29.460 -0.037 0.000 1.122 51 W HN -0.077 nan 8.180 nan 0.000 0.607 52 I N 1.417 121.812 120.570 -0.291 0.000 3.578 52 I HA -0.031 4.149 4.170 0.018 0.000 0.295 52 I C 2.168 178.342 176.117 0.094 0.000 1.280 52 I CA 0.882 62.103 61.300 -0.132 0.000 1.347 52 I CB -0.233 37.617 38.000 -0.251 0.000 1.051 52 I HN -0.147 nan 8.210 nan 0.000 0.460 53 E N 0.288 120.515 120.200 0.045 0.000 2.204 53 E HA -0.243 4.117 4.350 0.018 0.000 0.194 53 E C 1.589 178.278 176.600 0.149 0.000 0.989 53 E CA 0.973 57.431 56.400 0.097 0.000 0.824 53 E CB -0.035 29.659 29.700 -0.010 0.000 0.756 53 E HN 0.665 nan 8.360 nan 0.000 0.477 54 Q N 0.874 120.739 119.800 0.109 0.000 2.373 54 Q HA 0.034 4.385 4.340 0.018 0.000 0.206 54 Q C -0.335 175.714 176.000 0.082 0.000 0.942 54 Q CA 0.242 56.103 55.803 0.096 0.000 0.953 54 Q CB 0.224 29.012 28.738 0.085 0.000 1.022 54 Q HN 0.001 nan 8.270 nan 0.000 0.502 55 E N 1.707 121.947 120.200 0.066 0.000 2.289 55 E HA 0.241 4.602 4.350 0.018 0.000 0.278 55 E C 0.244 176.906 176.600 0.103 0.000 1.032 55 E CA 0.003 56.340 56.400 -0.105 0.000 0.854 55 E CB 1.165 30.397 29.700 -0.779 0.000 1.046 55 E HN 0.388 nan 8.360 nan 0.000 0.409 56 G N 3.445 112.298 108.800 0.088 0.000 2.690 56 G HA2 0.037 4.007 3.960 0.018 0.000 0.239 56 G HA3 0.037 4.007 3.960 0.018 0.000 0.239 56 G C -1.491 173.572 174.900 0.272 0.000 1.233 56 G CA -0.859 44.341 45.100 0.167 0.000 0.847 56 G HN 0.308 nan 8.290 nan 0.000 0.588 57 P HA -0.139 nan 4.420 nan 0.000 0.216 57 P C 1.632 179.094 177.300 0.270 0.000 1.150 57 P CA 1.325 64.613 63.100 0.312 0.000 0.843 57 P CB 0.303 32.116 31.700 0.189 0.000 0.787 58 E N -1.139 119.169 120.200 0.180 0.000 2.058 58 E HA -0.234 4.126 4.350 0.018 0.000 0.194 58 E C 1.954 178.621 176.600 0.111 0.000 0.997 58 E CA 1.338 57.815 56.400 0.128 0.000 0.801 58 E CB -1.352 28.402 29.700 0.091 0.000 0.746 58 E HN 0.256 nan 8.360 nan 0.000 0.450 59 Y N -0.594 119.671 120.300 -0.058 0.000 2.030 59 Y HA -0.317 4.243 4.550 0.016 0.000 0.272 59 Y C 1.926 177.683 175.900 -0.239 0.000 1.185 59 Y CA 2.649 60.612 58.100 -0.227 0.000 1.120 59 Y CB -0.620 37.570 38.460 -0.451 0.000 0.955 59 Y HN 0.154 nan 8.280 nan 0.000 0.495 60 W N 0.490 121.986 121.300 0.326 0.000 2.402 60 W HA -0.147 4.519 4.660 0.010 0.000 0.286 60 W C 2.139 178.713 176.519 0.091 0.000 1.221 60 W CA 0.869 58.346 57.345 0.221 0.000 1.257 60 W CB -0.243 29.342 29.460 0.209 0.000 1.120 60 W HN 0.100 nan 8.180 nan 0.000 0.551 61 D N -0.354 120.196 120.400 0.250 0.000 2.137 61 D HA -0.106 4.544 4.640 0.018 0.000 0.202 61 D C 2.040 178.370 176.300 0.049 0.000 0.970 61 D CA 1.035 55.120 54.000 0.142 0.000 0.837 61 D CB -0.436 40.435 40.800 0.117 0.000 0.981 61 D HN 0.134 nan 8.370 nan 0.000 0.475 62 R N 0.876 121.370 120.500 -0.010 0.000 2.073 62 R HA -0.107 4.244 4.340 0.018 0.000 0.234 62 R C 1.872 178.096 176.300 -0.127 0.000 1.134 62 R CA 1.142 57.195 56.100 -0.078 0.000 0.952 62 R CB 0.159 30.391 30.300 -0.114 0.000 0.850 62 R HN 0.007 nan 8.270 nan 0.000 0.433 63 E N -0.409 119.681 120.200 -0.184 0.000 2.152 63 E HA -0.106 4.254 4.350 0.018 0.000 0.192 63 E C 1.900 178.446 176.600 -0.091 0.000 0.983 63 E CA 1.430 57.713 56.400 -0.194 0.000 0.818 63 E CB -0.054 29.462 29.700 -0.307 0.000 0.758 63 E HN 0.377 nan 8.360 nan 0.000 0.467 64 T N 1.206 115.774 114.554 0.024 0.000 2.777 64 T HA -0.168 4.193 4.350 0.018 0.000 0.266 64 T C 1.849 176.496 174.700 -0.089 0.000 1.040 64 T CA 1.441 63.569 62.100 0.046 0.000 1.141 64 T CB -0.088 68.897 68.868 0.194 0.000 0.868 64 T HN 0.031 nan 8.240 nan 0.000 0.444 65 Q N 1.100 120.863 119.800 -0.062 0.000 2.061 65 Q HA -0.040 4.311 4.340 0.018 0.000 0.204 65 Q C 2.084 177.988 176.000 -0.160 0.000 0.984 65 Q CA 1.583 57.334 55.803 -0.086 0.000 0.846 65 Q CB -0.810 27.895 28.738 -0.054 0.000 0.902 65 Q HN 0.577 nan 8.270 nan 0.000 0.421 66 I N -0.109 120.355 120.570 -0.176 0.000 2.145 66 I HA -0.377 3.803 4.170 0.018 0.000 0.244 66 I C 2.149 178.075 176.117 -0.318 0.000 1.075 66 I CA 1.722 62.897 61.300 -0.208 0.000 1.332 66 I CB -0.376 37.510 38.000 -0.192 0.000 1.033 66 I HN 0.138 nan 8.210 nan 0.000 0.410 67 S N 0.015 115.435 115.700 -0.466 0.000 2.406 67 S HA -0.117 4.363 4.470 0.018 0.000 0.228 67 S C 1.900 175.978 174.600 -0.870 0.000 1.020 67 S CA 0.954 58.645 58.200 -0.849 0.000 0.965 67 S CB -0.114 62.198 63.200 -1.479 0.000 0.798 67 S HN 0.383 nan 8.310 nan 0.000 0.488 68 K N 0.812 120.906 120.400 -0.510 0.000 2.062 68 K HA -0.007 4.324 4.320 0.018 0.000 0.205 68 K C 2.259 178.728 176.600 -0.219 0.000 1.051 68 K CA 1.387 57.546 56.287 -0.214 0.000 0.941 68 K CB -0.424 32.058 32.500 -0.029 0.000 0.719 68 K HN 0.263 nan 8.250 nan 0.000 0.440 69 T N 1.690 116.114 114.554 -0.216 0.000 2.684 69 T HA -0.120 4.241 4.350 0.018 0.000 0.267 69 T C 1.589 176.151 174.700 -0.230 0.000 1.036 69 T CA 1.399 63.394 62.100 -0.176 0.000 1.148 69 T CB -0.255 68.529 68.868 -0.139 0.000 0.863 69 T HN 0.174 nan 8.240 nan 0.000 0.436 70 N N 0.653 119.141 118.700 -0.354 0.000 2.166 70 N HA -0.059 4.691 4.740 0.018 0.000 0.186 70 N C 2.093 177.165 175.510 -0.730 0.000 1.019 70 N CA 1.144 53.937 53.050 -0.428 0.000 0.856 70 N CB -0.842 37.324 38.487 -0.536 0.000 0.993 70 N HN 0.332 nan 8.380 nan 0.000 0.426 71 T N 1.980 115.964 114.554 -0.949 0.000 2.624 71 T HA -0.166 4.195 4.350 0.018 0.000 0.268 71 T C 1.774 176.326 174.700 -0.246 0.000 1.041 71 T CA 1.279 62.968 62.100 -0.685 0.000 1.159 71 T CB -0.157 68.578 68.868 -0.222 0.000 0.863 71 T HN 0.285 nan 8.240 nan 0.000 0.434 72 Q N 0.586 120.285 119.800 -0.169 0.000 2.020 72 Q HA -0.071 4.279 4.340 0.018 0.000 0.202 72 Q C 2.661 178.623 176.000 -0.062 0.000 0.982 72 Q CA 1.578 57.333 55.803 -0.080 0.000 0.838 72 Q CB -1.327 27.368 28.738 -0.071 0.000 0.899 72 Q HN 0.487 nan 8.270 nan 0.000 0.423 73 T N 0.855 115.366 114.554 -0.071 0.000 2.652 73 T HA -0.167 4.193 4.350 0.018 0.000 0.267 73 T C 1.748 176.400 174.700 -0.080 0.000 1.039 73 T CA 1.464 63.528 62.100 -0.060 0.000 1.153 73 T CB -0.468 68.383 68.868 -0.029 0.000 0.863 73 T HN 0.248 nan 8.240 nan 0.000 0.428 74 Y N 1.404 121.667 120.300 -0.062 0.000 2.352 74 Y HA -0.020 4.541 4.550 0.018 0.000 0.292 74 Y C 2.579 178.519 175.900 0.066 0.000 1.136 74 Y CA 0.823 58.961 58.100 0.062 0.000 1.227 74 Y CB -0.180 38.410 38.460 0.216 0.000 0.991 74 Y HN 0.107 nan 8.280 nan 0.000 0.545 75 R N -0.325 120.246 120.500 0.119 0.000 2.090 75 R HA -0.144 4.207 4.340 0.018 0.000 0.228 75 R C 2.154 178.453 176.300 -0.001 0.000 1.110 75 R CA 1.288 57.431 56.100 0.072 0.000 0.973 75 R CB -0.259 30.074 30.300 0.055 0.000 0.869 75 R HN 0.393 nan 8.270 nan 0.000 0.440 76 E N 0.953 121.128 120.200 -0.043 0.000 2.077 76 E HA -0.196 4.165 4.350 0.018 0.000 0.193 76 E C 1.356 177.871 176.600 -0.141 0.000 0.989 76 E CA 1.164 57.513 56.400 -0.085 0.000 0.800 76 E CB 0.102 29.749 29.700 -0.088 0.000 0.746 76 E HN 0.232 nan 8.360 nan 0.000 0.452 77 N N 0.628 119.225 118.700 -0.172 0.000 2.104 77 N HA -0.161 4.590 4.740 0.018 0.000 0.190 77 N C 1.961 177.330 175.510 -0.235 0.000 1.024 77 N CA 0.883 53.779 53.050 -0.256 0.000 0.853 77 N CB -0.344 37.930 38.487 -0.356 0.000 1.008 77 N HN 0.204 nan 8.380 nan 0.000 0.424 78 L N 0.618 121.782 121.223 -0.097 0.000 2.093 78 L HA -0.072 4.278 4.340 0.018 0.000 0.208 78 L C 2.389 179.188 176.870 -0.119 0.000 1.085 78 L CA 1.014 55.825 54.840 -0.048 0.000 0.755 78 L CB -0.166 41.951 42.059 0.095 0.000 0.904 78 L HN 0.127 nan 8.230 nan 0.000 0.435 79 R N -0.938 119.493 120.500 -0.116 0.000 2.075 79 R HA -0.112 4.238 4.340 0.018 0.000 0.232 79 R C 2.282 178.449 176.300 -0.222 0.000 1.126 79 R CA 1.761 57.786 56.100 -0.125 0.000 0.963 79 R CB -0.710 29.535 30.300 -0.090 0.000 0.858 79 R HN 0.306 nan 8.270 nan 0.000 0.435 80 T N 1.194 115.552 114.554 -0.326 0.000 2.652 80 T HA -0.187 4.174 4.350 0.018 0.000 0.267 80 T C 1.964 176.233 174.700 -0.718 0.000 1.039 80 T CA 1.663 63.416 62.100 -0.579 0.000 1.153 80 T CB -0.328 68.144 68.868 -0.661 0.000 0.863 80 T HN 0.400 nan 8.240 nan 0.000 0.428 81 A N 0.911 123.361 122.820 -0.617 0.000 1.986 81 A HA -0.058 4.272 4.320 0.018 0.000 0.220 81 A C 2.291 179.695 177.584 -0.301 0.000 1.171 81 A CA 1.311 52.989 52.037 -0.600 0.000 0.640 81 A CB -0.884 17.453 19.000 -1.104 0.000 0.811 81 A HN 0.500 nan 8.150 nan 0.000 0.451 82 L N -1.236 119.837 121.223 -0.250 0.000 2.017 82 L HA -0.207 4.143 4.340 0.018 0.000 0.208 82 L C 2.924 179.761 176.870 -0.055 0.000 1.073 82 L CA 1.646 56.415 54.840 -0.117 0.000 0.745 82 L CB -0.471 41.529 42.059 -0.098 0.000 0.894 82 L HN 0.358 nan 8.230 nan 0.000 0.432 83 R N -1.078 119.360 120.500 -0.104 0.000 2.070 83 R HA -0.183 4.168 4.340 0.018 0.000 0.232 83 R C 2.365 178.703 176.300 0.063 0.000 1.138 83 R CA 1.537 57.621 56.100 -0.026 0.000 0.936 83 R CB -0.584 29.692 30.300 -0.041 0.000 0.839 83 R HN 0.230 nan 8.270 nan 0.000 0.429 84 Y N -0.608 119.584 120.300 -0.180 0.000 2.241 84 Y HA -0.207 4.353 4.550 0.018 0.000 0.286 84 Y C 1.472 177.156 175.900 -0.359 0.000 1.166 84 Y CA 0.791 58.707 58.100 -0.307 0.000 1.203 84 Y CB -0.472 37.715 38.460 -0.456 0.000 0.977 84 Y HN 0.144 nan 8.280 nan 0.000 0.529 85 Y N -0.184 120.174 120.300 0.097 0.000 2.555 85 Y HA 0.184 4.744 4.550 0.017 0.000 0.259 85 Y C 0.473 176.407 175.900 0.058 0.000 1.179 85 Y CA -0.836 57.312 58.100 0.080 0.000 1.230 85 Y CB -0.458 38.067 38.460 0.108 0.000 1.146 85 Y HN 0.093 nan 8.280 nan 0.000 0.526 86 N N 0.966 119.754 118.700 0.147 0.000 2.721 86 N HA -0.235 4.515 4.740 0.018 0.000 0.249 86 N C -0.387 175.185 175.510 0.103 0.000 1.072 86 N CA 0.864 53.974 53.050 0.099 0.000 0.710 86 N CB -1.209 37.329 38.487 0.086 0.000 0.993 86 N HN 0.549 nan 8.380 nan 0.000 0.547 87 Q N 0.071 119.935 119.800 0.105 0.000 2.185 87 Q HA 0.510 4.860 4.340 0.018 0.000 0.225 87 Q C 0.732 176.774 176.000 0.070 0.000 0.983 87 Q CA -0.562 55.297 55.803 0.094 0.000 0.950 87 Q CB 0.956 29.744 28.738 0.084 0.000 1.176 87 Q HN 0.366 nan 8.270 nan 0.000 0.510 88 S N -0.829 114.926 115.700 0.092 0.000 2.687 88 S HA 0.186 4.667 4.470 0.018 0.000 0.283 88 S C 0.231 174.887 174.600 0.093 0.000 1.170 88 S CA -0.632 57.615 58.200 0.079 0.000 1.008 88 S CB 1.228 64.474 63.200 0.075 0.000 1.026 88 S HN 0.645 nan 8.310 nan 0.000 0.541 89 E N 0.295 120.537 120.200 0.070 0.000 2.494 89 E HA 0.211 4.571 4.350 0.018 0.000 0.193 89 E C 1.414 178.064 176.600 0.083 0.000 1.074 89 E CA 0.323 56.766 56.400 0.072 0.000 0.867 89 E CB -0.100 29.627 29.700 0.044 0.000 0.924 89 E HN 0.742 nan 8.360 nan 0.000 0.502 90 A N 0.431 123.303 122.820 0.087 0.000 2.147 90 A HA 0.247 4.577 4.320 0.018 0.000 0.211 90 A C 1.254 178.881 177.584 0.072 0.000 1.160 90 A CA 0.382 52.460 52.037 0.068 0.000 0.781 90 A CB 0.338 19.368 19.000 0.050 0.000 0.842 90 A HN 0.212 nan 8.150 nan 0.000 0.475 91 G N -0.236 108.637 108.800 0.121 0.000 2.389 91 G HA2 0.426 4.397 3.960 0.018 0.000 0.317 91 G HA3 0.426 4.397 3.960 0.018 0.000 0.317 91 G C -0.111 174.807 174.900 0.030 0.000 1.137 91 G CA 0.275 45.406 45.100 0.051 0.000 0.870 91 G HN 0.289 nan 8.290 nan 0.000 0.496 92 S N 0.835 116.454 115.700 -0.135 0.000 2.513 92 S HA 0.429 4.910 4.470 0.018 0.000 0.276 92 S C -0.203 174.184 174.600 -0.356 0.000 1.254 92 S CA -0.679 57.459 58.200 -0.104 0.000 1.053 92 S CB 0.159 63.318 63.200 -0.068 0.000 0.958 92 S HN 0.592 nan 8.310 nan 0.000 0.491 93 H N 2.985 122.076 119.070 0.035 0.000 2.834 93 H HA 0.567 5.133 4.556 0.017 0.000 0.369 93 H C -0.636 174.716 175.328 0.039 0.000 1.174 93 H CA -0.769 55.279 56.048 0.001 0.000 1.165 93 H CB 1.598 31.425 29.762 0.108 0.000 1.820 93 H HN 0.543 nan 8.280 nan 0.000 0.558 94 I N 2.370 123.000 120.570 0.101 0.000 2.498 94 I HA 0.307 4.487 4.170 0.018 0.000 0.290 94 I C -0.459 175.790 176.117 0.219 0.000 1.032 94 I CA -0.504 60.873 61.300 0.129 0.000 1.073 94 I CB 2.161 40.191 38.000 0.049 0.000 1.251 94 I HN 0.207 nan 8.210 nan 0.000 0.426 95 I N 5.506 126.256 120.570 0.300 0.000 2.404 95 I HA 0.392 4.573 4.170 0.018 0.000 0.293 95 I C -0.484 175.836 176.117 0.337 0.000 0.992 95 I CA -0.414 61.096 61.300 0.350 0.000 1.149 95 I CB 1.893 40.122 38.000 0.382 0.000 1.315 95 I HN 0.538 nan 8.210 nan 0.000 0.446 96 Q N 5.200 125.188 119.800 0.314 0.000 2.387 96 Q HA 0.629 4.979 4.340 0.018 0.000 0.273 96 Q C -0.911 175.283 176.000 0.324 0.000 1.089 96 Q CA -0.960 55.012 55.803 0.282 0.000 0.824 96 Q CB 3.321 32.193 28.738 0.223 0.000 1.367 96 Q HN 0.447 nan 8.270 nan 0.000 0.443 97 R N 2.171 122.831 120.500 0.267 0.000 2.574 97 R HA 0.510 4.861 4.340 0.018 0.000 0.288 97 R C -1.677 174.695 176.300 0.120 0.000 1.004 97 R CA -0.560 55.659 56.100 0.197 0.000 0.895 97 R CB 1.562 31.899 30.300 0.061 0.000 1.191 97 R HN 0.600 nan 8.270 nan 0.000 0.444 98 M N 5.905 125.582 119.600 0.129 0.000 2.253 98 M HA 0.333 4.824 4.480 0.018 0.000 0.314 98 M C -2.044 174.302 176.300 0.077 0.000 1.019 98 M CA -0.644 54.629 55.300 -0.046 0.000 0.932 98 M CB 1.473 34.054 32.600 -0.032 0.000 1.606 98 M HN 0.735 nan 8.290 nan 0.000 0.430 99 Y N 2.453 122.681 120.300 -0.121 0.000 2.562 99 Y HA 0.914 5.474 4.550 0.017 0.000 0.345 99 Y C -0.590 175.393 175.900 0.137 0.000 1.045 99 Y CA -0.276 57.860 58.100 0.060 0.000 1.028 99 Y CB 1.425 39.917 38.460 0.055 0.000 1.297 99 Y HN 0.938 nan 8.280 nan 0.000 0.463 100 G N -0.217 108.777 108.800 0.323 0.000 2.333 100 G HA2 0.441 4.411 3.960 0.018 0.000 0.288 100 G HA3 0.441 4.411 3.960 0.018 0.000 0.288 100 G C -1.748 173.347 174.900 0.325 0.000 1.286 100 G CA -0.464 44.787 45.100 0.253 0.000 0.865 100 G HN 1.632 nan 8.290 nan 0.000 0.506 101 c N -0.671 118.062 118.600 0.222 0.000 2.783 101 c HA 0.843 5.424 4.570 0.018 0.000 0.312 101 c C -1.263 172.919 174.090 0.152 0.000 1.182 101 c CA -1.310 55.111 56.329 0.154 0.000 1.432 101 c CB 1.510 44.042 42.510 0.037 0.000 1.933 101 c HN 0.694 nan 8.230 nan 0.000 0.473 102 D N 1.741 122.224 120.400 0.138 0.000 2.168 102 D HA 0.606 5.257 4.640 0.018 0.000 0.246 102 D C 0.007 176.337 176.300 0.050 0.000 1.050 102 D CA -0.041 54.026 54.000 0.112 0.000 0.857 102 D CB 2.044 42.924 40.800 0.133 0.000 1.169 102 D HN 0.894 nan 8.370 nan 0.000 0.453 103 V N -1.101 118.844 119.914 0.051 0.000 2.769 103 V HA 0.922 5.052 4.120 0.018 0.000 0.312 103 V C 0.577 176.678 176.094 0.011 0.000 1.061 103 V CA -0.896 61.420 62.300 0.027 0.000 0.931 103 V CB 1.550 33.393 31.823 0.034 0.000 1.010 103 V HN 0.477 nan 8.190 nan 0.000 0.433 104 G N 2.439 111.235 108.800 -0.006 0.000 2.616 104 G HA2 0.511 4.481 3.960 0.018 0.000 0.268 104 G HA3 0.511 4.481 3.960 0.018 0.000 0.268 104 G C -1.698 173.191 174.900 -0.019 0.000 1.213 104 G CA -1.039 44.046 45.100 -0.024 0.000 0.926 104 G HN 0.641 nan 8.290 nan 0.000 0.523 105 P HA -0.105 nan 4.420 nan 0.000 0.215 105 P C 1.330 178.634 177.300 0.006 0.000 1.153 105 P CA 1.710 64.798 63.100 -0.020 0.000 0.853 105 P CB 0.015 31.697 31.700 -0.032 0.000 0.788 106 D N -1.544 118.853 120.400 -0.005 0.000 2.221 106 D HA -0.082 4.569 4.640 0.018 0.000 0.204 106 D C 1.488 177.786 176.300 -0.002 0.000 0.982 106 D CA 1.618 55.615 54.000 -0.005 0.000 0.857 106 D CB -1.128 39.665 40.800 -0.011 0.000 0.934 106 D HN 0.302 nan 8.370 nan 0.000 0.475 107 G N -0.177 108.625 108.800 0.003 0.000 2.184 107 G HA2 -0.255 3.716 3.960 0.018 0.000 0.206 107 G HA3 -0.255 3.716 3.960 0.018 0.000 0.206 107 G C 0.249 175.141 174.900 -0.014 0.000 0.995 107 G CA -0.032 45.070 45.100 0.002 0.000 0.651 107 G HN 0.746 nan 8.290 nan 0.000 0.511 108 R N -0.124 120.365 120.500 -0.018 0.000 2.573 108 R HA 0.790 5.141 4.340 0.018 0.000 0.272 108 R C 0.277 176.560 176.300 -0.028 0.000 1.009 108 R CA -1.019 55.064 56.100 -0.028 0.000 1.059 108 R CB 1.225 31.508 30.300 -0.029 0.000 1.112 108 R HN 0.314 nan 8.270 nan 0.000 0.517 109 L N 1.938 123.138 121.223 -0.038 0.000 2.615 109 L HA -0.081 4.269 4.340 0.018 0.000 0.284 109 L C 0.498 177.345 176.870 -0.038 0.000 1.237 109 L CA 0.813 55.628 54.840 -0.042 0.000 0.905 109 L CB 0.296 42.321 42.059 -0.057 0.000 1.149 109 L HN 0.774 nan 8.230 nan 0.000 0.499 110 L N 3.400 124.603 121.223 -0.033 0.000 2.500 110 L HA 0.329 4.680 4.340 0.018 0.000 0.219 110 L C 0.448 177.279 176.870 -0.064 0.000 1.057 110 L CA -0.121 54.697 54.840 -0.036 0.000 0.854 110 L CB 0.116 42.165 42.059 -0.017 0.000 1.078 110 L HN 0.727 nan 8.230 nan 0.000 0.480 111 R N -0.564 119.881 120.500 -0.092 0.000 2.664 111 R HA 0.558 4.909 4.340 0.018 0.000 0.260 111 R C -1.461 174.652 176.300 -0.311 0.000 1.062 111 R CA -0.116 55.856 56.100 -0.213 0.000 0.902 111 R CB 1.266 31.440 30.300 -0.211 0.000 1.258 111 R HN -0.052 nan 8.270 nan 0.000 0.465 112 G N 1.774 110.292 108.800 -0.469 0.000 2.563 112 G HA2 0.669 4.640 3.960 0.018 0.000 0.302 112 G HA3 0.669 4.640 3.960 0.018 0.000 0.302 112 G C -1.906 172.663 174.900 -0.551 0.000 1.301 112 G CA -0.510 44.368 45.100 -0.370 0.000 0.965 112 G HN 0.316 nan 8.290 nan 0.000 0.480 113 Y N -0.227 120.131 120.300 0.097 0.000 2.512 113 Y HA 0.668 5.229 4.550 0.017 0.000 0.348 113 Y C -0.720 175.296 175.900 0.193 0.000 0.990 113 Y CA -1.088 57.081 58.100 0.115 0.000 1.033 113 Y CB 3.233 41.754 38.460 0.102 0.000 1.259 113 Y HN 0.466 nan 8.280 nan 0.000 0.461 114 D N 1.810 122.424 120.400 0.356 0.000 2.296 114 D HA 0.174 4.824 4.640 0.018 0.000 0.224 114 D C -1.610 174.945 176.300 0.426 0.000 1.324 114 D CA -0.421 53.794 54.000 0.358 0.000 0.940 114 D CB 0.683 41.642 40.800 0.266 0.000 1.492 114 D HN 0.662 nan 8.370 nan 0.000 0.531 115 Q N 1.198 121.235 119.800 0.395 0.000 2.421 115 Q HA 0.744 5.094 4.340 0.018 0.000 0.280 115 Q C -1.339 174.893 176.000 0.387 0.000 1.085 115 Q CA -0.983 55.065 55.803 0.408 0.000 0.807 115 Q CB 2.499 31.434 28.738 0.330 0.000 1.405 115 Q HN 0.069 nan 8.270 nan 0.000 0.419 116 D N 0.075 120.729 120.400 0.424 0.000 2.527 116 D HA 0.751 5.401 4.640 0.018 0.000 0.233 116 D C -1.427 175.099 176.300 0.378 0.000 1.063 116 D CA -0.482 53.762 54.000 0.406 0.000 0.880 116 D CB 2.087 43.160 40.800 0.455 0.000 1.457 116 D HN 0.742 nan 8.370 nan 0.000 0.475 117 A N 1.016 124.032 122.820 0.326 0.000 2.435 117 A HA 0.607 4.937 4.320 0.018 0.000 0.304 117 A C -1.916 175.845 177.584 0.296 0.000 1.064 117 A CA -0.643 51.576 52.037 0.302 0.000 0.727 117 A CB 1.027 20.161 19.000 0.224 0.000 1.284 117 A HN 0.532 nan 8.150 nan 0.000 0.415 118 Y N 1.520 121.904 120.300 0.140 0.000 2.328 118 Y HA 0.427 4.987 4.550 0.017 0.000 0.336 118 Y C -0.263 175.676 175.900 0.064 0.000 0.960 118 Y CA -1.031 57.110 58.100 0.067 0.000 1.134 118 Y CB 0.990 39.465 38.460 0.025 0.000 1.166 118 Y HN 0.878 nan 8.280 nan 0.000 0.464 119 D N 4.588 124.760 120.400 -0.379 0.000 2.701 119 D HA -0.196 4.455 4.640 0.018 0.000 0.235 119 D C 1.264 177.491 176.300 -0.122 0.000 1.155 119 D CA 1.865 55.674 54.000 -0.318 0.000 0.649 119 D CB -1.172 39.330 40.800 -0.497 0.000 1.050 119 D HN 1.239 nan 8.370 nan 0.000 0.425 120 G N -0.489 108.298 108.800 -0.022 0.000 2.189 120 G HA2 -0.382 3.588 3.960 0.018 0.000 0.267 120 G HA3 -0.382 3.588 3.960 0.018 0.000 0.267 120 G C 0.283 175.209 174.900 0.042 0.000 0.975 120 G CA 1.088 46.199 45.100 0.018 0.000 0.644 120 G HN 0.728 nan 8.290 nan 0.000 0.537 121 K N 0.465 120.898 120.400 0.056 0.000 2.156 121 K HA 0.631 4.961 4.320 0.018 0.000 0.254 121 K C -0.697 176.005 176.600 0.171 0.000 0.950 121 K CA -1.104 55.239 56.287 0.093 0.000 0.849 121 K CB 1.828 34.369 32.500 0.069 0.000 1.100 121 K HN -0.012 nan 8.250 nan 0.000 0.434 122 D N 1.248 121.750 120.400 0.170 0.000 2.488 122 D HA -0.073 4.577 4.640 0.018 0.000 0.238 122 D C -0.370 176.104 176.300 0.291 0.000 1.138 122 D CA 0.669 54.799 54.000 0.217 0.000 0.873 122 D CB 0.501 41.400 40.800 0.167 0.000 1.183 122 D HN 0.606 nan 8.370 nan 0.000 0.458 123 Y N 2.659 123.070 120.300 0.184 0.000 2.808 123 Y HA 0.362 4.923 4.550 0.018 0.000 0.244 123 Y C 0.104 176.080 175.900 0.125 0.000 1.033 123 Y CA 0.056 58.263 58.100 0.178 0.000 1.415 123 Y CB 0.675 39.255 38.460 0.200 0.000 1.420 123 Y HN 0.398 nan 8.280 nan 0.000 0.484 124 I N 0.776 121.489 120.570 0.240 0.000 2.752 124 I HA 0.672 4.852 4.170 0.018 0.000 0.295 124 I C -1.877 174.471 176.117 0.385 0.000 1.219 124 I CA -0.984 60.420 61.300 0.172 0.000 1.030 124 I CB 2.073 40.055 38.000 -0.031 0.000 1.259 124 I HN 0.199 nan 8.210 nan 0.000 0.423 125 A N 6.444 129.519 122.820 0.425 0.000 2.427 125 A HA 0.635 4.965 4.320 0.018 0.000 0.298 125 A C -1.640 176.194 177.584 0.417 0.000 1.036 125 A CA -0.521 51.769 52.037 0.420 0.000 0.701 125 A CB 1.557 20.721 19.000 0.274 0.000 1.250 125 A HN 0.664 nan 8.150 nan 0.000 0.412 126 L N 2.540 123.926 121.223 0.272 0.000 2.410 126 L HA 0.245 4.596 4.340 0.018 0.000 0.273 126 L C 0.045 176.830 176.870 -0.141 0.000 1.144 126 L CA 0.060 54.744 54.840 -0.259 0.000 0.863 126 L CB -0.024 41.817 42.059 -0.363 0.000 1.140 126 L HN 0.700 nan 8.230 nan 0.000 0.463 127 N N 3.368 121.943 118.700 -0.207 0.000 2.444 127 N HA -0.036 4.715 4.740 0.018 0.000 0.255 127 N C 0.829 176.254 175.510 -0.141 0.000 1.255 127 N CA -0.052 52.931 53.050 -0.111 0.000 0.933 127 N CB 0.474 38.907 38.487 -0.090 0.000 1.143 127 N HN 0.707 nan 8.380 nan 0.000 0.453 128 E N 0.327 120.463 120.200 -0.106 0.000 2.187 128 E HA -0.271 4.089 4.350 0.018 0.000 0.199 128 E C 0.374 176.890 176.600 -0.139 0.000 1.004 128 E CA 1.639 57.957 56.400 -0.137 0.000 0.813 128 E CB 0.069 29.710 29.700 -0.098 0.000 0.736 128 E HN 0.596 nan 8.360 nan 0.000 0.468 129 D N -0.012 120.314 120.400 -0.122 0.000 2.371 129 D HA -0.168 4.483 4.640 0.018 0.000 0.221 129 D C 0.917 177.135 176.300 -0.138 0.000 0.986 129 D CA 0.432 54.364 54.000 -0.113 0.000 0.899 129 D CB -0.412 40.335 40.800 -0.089 0.000 0.902 129 D HN 0.393 nan 8.370 nan 0.000 0.530 130 L N -0.412 120.698 121.223 -0.189 0.000 3.717 130 L HA -0.233 4.118 4.340 0.018 0.000 0.414 130 L C 0.019 176.758 176.870 -0.217 0.000 1.228 130 L CA 0.603 55.314 54.840 -0.216 0.000 0.918 130 L CB -2.615 39.356 42.059 -0.147 0.000 1.865 130 L HN 0.209 nan 8.230 nan 0.000 0.922 131 S N -3.464 112.085 115.700 -0.251 0.000 2.648 131 S HA 0.209 4.690 4.470 0.018 0.000 0.270 131 S C 0.255 174.722 174.600 -0.222 0.000 1.034 131 S CA 0.183 58.272 58.200 -0.186 0.000 1.376 131 S CB 1.084 64.228 63.200 -0.092 0.000 1.227 131 S HN 0.529 nan 8.310 nan 0.000 0.676 132 S N 0.109 115.604 115.700 -0.343 0.000 2.595 132 S HA 0.818 5.299 4.470 0.018 0.000 0.281 132 S C -1.753 172.598 174.600 -0.416 0.000 1.117 132 S CA -0.881 57.165 58.200 -0.256 0.000 0.873 132 S CB 1.183 64.338 63.200 -0.076 0.000 1.108 132 S HN 0.368 nan 8.310 nan 0.000 0.477 133 W N 0.551 121.893 121.300 0.071 0.000 2.627 133 W HA 0.588 5.258 4.660 0.017 0.000 0.339 133 W C -0.439 176.109 176.519 0.047 0.000 1.058 133 W CA -0.578 56.820 57.345 0.087 0.000 1.223 133 W CB 2.082 31.611 29.460 0.115 0.000 1.389 133 W HN 0.591 nan 8.180 nan 0.000 0.541 134 T N 2.602 117.331 114.554 0.292 0.000 2.788 134 T HA 0.591 4.951 4.350 0.018 0.000 0.296 134 T C -0.087 174.698 174.700 0.142 0.000 1.009 134 T CA -0.485 61.719 62.100 0.172 0.000 0.949 134 T CB 0.583 69.525 68.868 0.122 0.000 0.946 134 T HN 0.493 nan 8.240 nan 0.000 0.453 135 A N 2.271 125.120 122.820 0.047 0.000 2.331 135 A HA 0.730 5.060 4.320 0.018 0.000 0.283 135 A C 1.337 178.883 177.584 -0.064 0.000 1.142 135 A CA -0.550 51.433 52.037 -0.090 0.000 0.812 135 A CB 0.393 19.292 19.000 -0.168 0.000 1.074 135 A HN 0.946 nan 8.150 nan 0.000 0.497 136 A N 1.875 124.645 122.820 -0.083 0.000 2.081 136 A HA 0.380 4.711 4.320 0.018 0.000 0.214 136 A C 0.544 178.129 177.584 0.003 0.000 1.158 136 A CA 1.496 53.532 52.037 -0.001 0.000 0.724 136 A CB -0.300 18.736 19.000 0.060 0.000 0.826 136 A HN 0.961 nan 8.150 nan 0.000 0.463 137 D N -4.741 115.632 120.400 -0.045 0.000 2.851 137 D HA 0.204 4.855 4.640 0.018 0.000 0.339 137 D C 0.625 176.869 176.300 -0.094 0.000 1.347 137 D CA 0.324 54.317 54.000 -0.012 0.000 0.888 137 D CB -0.232 40.630 40.800 0.102 0.000 1.431 137 D HN -0.047 nan 8.370 nan 0.000 0.509 138 T N -3.104 111.400 114.554 -0.083 0.000 2.951 138 T HA 0.087 4.447 4.350 0.018 0.000 0.268 138 T C 1.898 176.437 174.700 -0.268 0.000 1.073 138 T CA 1.319 63.328 62.100 -0.152 0.000 1.134 138 T CB -0.631 68.169 68.868 -0.113 0.000 0.884 138 T HN 0.580 nan 8.240 nan 0.000 0.479 139 A N 2.135 124.772 122.820 -0.305 0.000 1.858 139 A HA 0.322 4.653 4.320 0.018 0.000 0.216 139 A C 2.797 180.105 177.584 -0.461 0.000 1.190 139 A CA 1.822 53.569 52.037 -0.483 0.000 0.617 139 A CB -1.424 17.088 19.000 -0.812 0.000 0.827 139 A HN 0.752 nan 8.150 nan 0.000 0.443 140 A N -1.044 121.452 122.820 -0.540 0.000 2.121 140 A HA -0.115 4.215 4.320 0.018 0.000 0.218 140 A C 2.013 179.244 177.584 -0.588 0.000 1.154 140 A CA 1.381 52.851 52.037 -0.945 0.000 0.679 140 A CB -0.473 17.756 19.000 -1.284 0.000 0.795 140 A HN 0.678 nan 8.150 nan 0.000 0.458 141 Q N -0.439 119.118 119.800 -0.405 0.000 2.124 141 Q HA -0.149 4.202 4.340 0.018 0.000 0.202 141 Q C 1.814 177.616 176.000 -0.329 0.000 0.977 141 Q CA 1.255 56.877 55.803 -0.302 0.000 0.850 141 Q CB -0.261 28.346 28.738 -0.218 0.000 0.901 141 Q HN 0.629 nan 8.270 nan 0.000 0.429 142 I N 0.359 120.679 120.570 -0.416 0.000 2.179 142 I HA -0.229 3.952 4.170 0.018 0.000 0.242 142 I C 2.181 178.075 176.117 -0.372 0.000 1.088 142 I CA 1.520 62.556 61.300 -0.440 0.000 1.357 142 I CB -1.718 35.808 38.000 -0.789 0.000 1.051 142 I HN 0.173 nan 8.210 nan 0.000 0.409 143 T N 0.659 114.970 114.554 -0.404 0.000 2.684 143 T HA -0.276 4.085 4.350 0.018 0.000 0.267 143 T C 1.888 176.120 174.700 -0.781 0.000 1.036 143 T CA 1.826 63.567 62.100 -0.597 0.000 1.148 143 T CB -0.289 68.170 68.868 -0.683 0.000 0.863 143 T HN 0.396 nan 8.240 nan 0.000 0.436 144 Q N 0.728 120.158 119.800 -0.616 0.000 2.045 144 Q HA -0.210 4.140 4.340 0.018 0.000 0.206 144 Q C 2.494 178.346 176.000 -0.247 0.000 0.991 144 Q CA 1.625 57.157 55.803 -0.452 0.000 0.851 144 Q CB -0.069 28.524 28.738 -0.241 0.000 0.911 144 Q HN 0.433 nan 8.270 nan 0.000 0.418 145 R N 0.231 120.615 120.500 -0.194 0.000 2.115 145 R HA -0.190 4.160 4.340 0.018 0.000 0.239 145 R C 2.475 178.734 176.300 -0.068 0.000 1.133 145 R CA 2.233 58.269 56.100 -0.107 0.000 0.935 145 R CB -0.220 30.006 30.300 -0.122 0.000 0.853 145 R HN 0.217 nan 8.270 nan 0.000 0.433 146 K N -0.822 119.517 120.400 -0.102 0.000 2.044 146 K HA -0.206 4.124 4.320 0.018 0.000 0.210 146 K C 1.929 178.613 176.600 0.139 0.000 1.049 146 K CA 1.619 57.905 56.287 -0.001 0.000 0.927 146 K CB -0.180 32.313 32.500 -0.013 0.000 0.713 146 K HN 0.254 nan 8.250 nan 0.000 0.443 147 W N 1.558 122.729 121.300 -0.215 0.000 2.388 147 W HA -0.060 4.611 4.660 0.018 0.000 0.294 147 W C 1.863 178.336 176.519 -0.076 0.000 1.212 147 W CA 0.576 57.764 57.345 -0.261 0.000 1.271 147 W CB -0.667 28.371 29.460 -0.703 0.000 1.126 147 W HN 0.217 nan 8.180 nan 0.000 0.535 148 E N 0.022 120.326 120.200 0.174 0.000 2.028 148 E HA -0.132 4.229 4.350 0.018 0.000 0.191 148 E C 2.373 179.051 176.600 0.129 0.000 0.988 148 E CA 1.455 57.975 56.400 0.201 0.000 0.799 148 E CB -0.591 29.208 29.700 0.164 0.000 0.755 148 E HN 0.071 nan 8.360 nan 0.000 0.447 149 A N 1.255 124.126 122.820 0.086 0.000 1.971 149 A HA -0.207 4.124 4.320 0.018 0.000 0.222 149 A C 2.084 179.703 177.584 0.059 0.000 1.182 149 A CA 1.971 54.043 52.037 0.059 0.000 0.649 149 A CB -0.484 18.539 19.000 0.039 0.000 0.818 149 A HN 0.277 nan 8.150 nan 0.000 0.458 150 A N -1.860 121.004 122.820 0.073 0.000 2.630 150 A HA 0.468 4.799 4.320 0.018 0.000 0.290 150 A C 0.494 178.105 177.584 0.044 0.000 1.267 150 A CA -0.306 51.759 52.037 0.047 0.000 0.950 150 A CB 0.054 19.074 19.000 0.034 0.000 1.144 150 A HN 0.318 nan 8.150 nan 0.000 0.527 151 R N -1.307 119.239 120.500 0.077 0.000 3.322 151 R HA -0.157 4.194 4.340 0.018 0.000 0.253 151 R C 0.757 177.104 176.300 0.079 0.000 0.987 151 R CA 0.897 57.047 56.100 0.083 0.000 0.666 151 R CB -3.146 27.182 30.300 0.048 0.000 1.072 151 R HN 0.388 nan 8.270 nan 0.000 0.447 152 V N -0.359 119.627 119.914 0.120 0.000 2.302 152 V HA -0.184 3.947 4.120 0.018 0.000 0.243 152 V C 2.549 178.758 176.094 0.192 0.000 1.036 152 V CA 2.059 64.399 62.300 0.067 0.000 1.020 152 V CB -0.521 31.214 31.823 -0.147 0.000 0.657 152 V HN 0.591 nan 8.190 nan 0.000 0.453 153 A N 0.132 123.189 122.820 0.396 0.000 1.927 153 A HA -0.320 4.011 4.320 0.018 0.000 0.220 153 A C 2.073 179.669 177.584 0.021 0.000 1.185 153 A CA 2.383 54.493 52.037 0.121 0.000 0.639 153 A CB -0.609 18.358 19.000 -0.054 0.000 0.820 153 A HN 0.578 nan 8.150 nan 0.000 0.451 154 E N -0.214 120.016 120.200 0.051 0.000 2.118 154 E HA -0.206 4.155 4.350 0.018 0.000 0.195 154 E C 2.267 178.879 176.600 0.020 0.000 0.992 154 E CA 1.676 58.090 56.400 0.022 0.000 0.804 154 E CB -0.228 29.490 29.700 0.030 0.000 0.741 154 E HN 0.780 nan 8.360 nan 0.000 0.458 155 Q N 0.103 119.917 119.800 0.023 0.000 2.083 155 Q HA -0.136 4.215 4.340 0.018 0.000 0.198 155 Q C 1.545 177.568 176.000 0.039 0.000 0.969 155 Q CA 1.128 56.939 55.803 0.014 0.000 0.838 155 Q CB 0.006 28.730 28.738 -0.023 0.000 0.900 155 Q HN 0.267 nan 8.270 nan 0.000 0.436 156 D N 0.668 121.086 120.400 0.030 0.000 2.106 156 D HA -0.198 4.452 4.640 0.018 0.000 0.191 156 D C 1.772 178.132 176.300 0.101 0.000 0.997 156 D CA 1.177 55.219 54.000 0.071 0.000 0.834 156 D CB -0.238 40.578 40.800 0.026 0.000 0.956 156 D HN 0.123 nan 8.370 nan 0.000 0.448 157 R N 0.486 121.001 120.500 0.025 0.000 2.105 157 R HA -0.127 4.223 4.340 0.018 0.000 0.239 157 R C 2.063 178.371 176.300 0.014 0.000 1.135 157 R CA 1.485 57.585 56.100 -0.000 0.000 0.967 157 R CB -0.177 30.103 30.300 -0.033 0.000 0.861 157 R HN 0.141 nan 8.270 nan 0.000 0.442 158 A N 0.146 122.986 122.820 0.034 0.000 1.902 158 A HA -0.226 4.105 4.320 0.018 0.000 0.217 158 A C 1.989 179.611 177.584 0.064 0.000 1.181 158 A CA 1.401 53.460 52.037 0.036 0.000 0.623 158 A CB -0.856 18.167 19.000 0.039 0.000 0.818 158 A HN 0.624 nan 8.150 nan 0.000 0.443 159 Y N 0.502 120.802 120.300 0.000 0.000 2.109 159 Y HA -0.123 4.437 4.550 0.017 0.000 0.285 159 Y C 1.941 177.868 175.900 0.046 0.000 1.131 159 Y CA 1.861 59.977 58.100 0.026 0.000 1.121 159 Y CB -0.507 37.974 38.460 0.035 0.000 0.987 159 Y HN 0.175 nan 8.280 nan 0.000 0.495 160 L N 0.220 121.417 121.223 -0.043 0.000 2.189 160 L HA -0.224 4.126 4.340 0.018 0.000 0.214 160 L C 2.030 178.795 176.870 -0.175 0.000 1.097 160 L CA 1.810 56.566 54.840 -0.139 0.000 0.764 160 L CB -0.421 41.657 42.059 0.032 0.000 0.900 160 L HN 0.396 nan 8.230 nan 0.000 0.436 161 E N -1.283 118.843 120.200 -0.123 0.000 2.431 161 E HA 0.041 4.402 4.350 0.018 0.000 0.200 161 E C 1.739 178.276 176.600 -0.105 0.000 0.995 161 E CA 0.445 56.786 56.400 -0.098 0.000 0.915 161 E CB 0.481 30.144 29.700 -0.061 0.000 0.930 161 E HN 0.499 nan 8.360 nan 0.000 0.496 162 G N 0.996 109.722 108.800 -0.124 0.000 2.534 162 G HA2 -0.044 3.927 3.960 0.018 0.000 0.220 162 G HA3 -0.044 3.927 3.960 0.018 0.000 0.220 162 G C 1.175 175.993 174.900 -0.136 0.000 1.699 162 G CA -0.217 44.826 45.100 -0.095 0.000 0.769 162 G HN 0.074 nan 8.290 nan 0.000 0.632 163 L N 0.893 122.028 121.223 -0.147 0.000 2.046 163 L HA 0.026 4.377 4.340 0.018 0.000 0.208 163 L C 2.732 179.452 176.870 -0.249 0.000 1.077 163 L CA 1.920 56.690 54.840 -0.116 0.000 0.747 163 L CB -0.858 41.257 42.059 0.094 0.000 0.896 163 L HN 0.349 nan 8.230 nan 0.000 0.432 164 c N -0.971 117.252 118.600 -0.629 0.000 2.393 164 c HA -0.186 4.394 4.570 0.018 0.000 0.276 164 c C 2.921 176.876 174.090 -0.224 0.000 1.215 164 c CA 1.757 57.781 56.329 -0.508 0.000 1.743 164 c CB -0.987 41.105 42.510 -0.697 0.000 2.044 164 c HN 0.607 nan 8.230 nan 0.000 0.464 165 V N -0.919 118.872 119.914 -0.205 0.000 2.548 165 V HA -0.102 4.029 4.120 0.018 0.000 0.249 165 V C 2.115 178.126 176.094 -0.139 0.000 1.055 165 V CA 2.367 64.587 62.300 -0.134 0.000 1.065 165 V CB -1.057 30.703 31.823 -0.104 0.000 0.681 165 V HN 0.617 nan 8.190 nan 0.000 0.462 166 E N 1.796 121.908 120.200 -0.147 0.000 2.072 166 E HA -0.118 4.242 4.350 0.018 0.000 0.190 166 E C 2.478 178.954 176.600 -0.207 0.000 0.982 166 E CA 1.637 57.955 56.400 -0.138 0.000 0.803 166 E CB -0.211 29.430 29.700 -0.098 0.000 0.755 166 E HN 0.868 nan 8.360 nan 0.000 0.453 167 S N 0.921 116.460 115.700 -0.269 0.000 2.371 167 S HA -0.126 4.355 4.470 0.018 0.000 0.224 167 S C 2.053 176.132 174.600 -0.869 0.000 1.029 167 S CA 0.549 58.414 58.200 -0.559 0.000 0.978 167 S CB -0.312 62.629 63.200 -0.432 0.000 0.833 167 S HN 0.149 nan 8.310 nan 0.000 0.466 168 L N 2.134 123.084 121.223 -0.456 0.000 2.079 168 L HA 0.040 4.390 4.340 0.018 0.000 0.210 168 L C 2.600 179.324 176.870 -0.242 0.000 1.081 168 L CA 1.622 56.294 54.840 -0.280 0.000 0.752 168 L CB -0.833 41.166 42.059 -0.099 0.000 0.896 168 L HN 0.249 nan 8.230 nan 0.000 0.433 169 R N -0.967 119.406 120.500 -0.211 0.000 2.092 169 R HA -0.132 4.218 4.340 0.018 0.000 0.231 169 R C 2.402 178.603 176.300 -0.165 0.000 1.119 169 R CA 1.325 57.331 56.100 -0.157 0.000 0.970 169 R CB -0.331 29.902 30.300 -0.112 0.000 0.864 169 R HN 0.398 nan 8.270 nan 0.000 0.440 170 R N 0.085 120.461 120.500 -0.207 0.000 2.092 170 R HA -0.143 4.208 4.340 0.018 0.000 0.231 170 R C 1.715 177.983 176.300 -0.052 0.000 1.119 170 R CA 1.312 57.333 56.100 -0.131 0.000 0.970 170 R CB -0.137 30.090 30.300 -0.122 0.000 0.864 170 R HN 0.149 nan 8.270 nan 0.000 0.440 171 Y N 1.047 121.238 120.300 -0.182 0.000 2.145 171 Y HA -0.172 4.388 4.550 0.016 0.000 0.286 171 Y C 2.156 177.696 175.900 -0.600 0.000 1.145 171 Y CA 0.857 58.744 58.100 -0.354 0.000 1.148 171 Y CB -0.794 37.417 38.460 -0.416 0.000 0.981 171 Y HN 0.051 nan 8.280 nan 0.000 0.507 172 L N -0.365 120.662 121.223 -0.325 0.000 2.275 172 L HA -0.171 4.180 4.340 0.018 0.000 0.215 172 L C 2.353 179.039 176.870 -0.306 0.000 1.119 172 L CA 1.449 56.041 54.840 -0.414 0.000 0.790 172 L CB -0.337 41.487 42.059 -0.392 0.000 0.919 172 L HN 0.128 nan 8.230 nan 0.000 0.443 173 E N 0.579 120.657 120.200 -0.204 0.000 2.060 173 E HA -0.133 4.227 4.350 0.018 0.000 0.189 173 E C 1.867 178.399 176.600 -0.113 0.000 0.974 173 E CA 1.134 57.457 56.400 -0.129 0.000 0.808 173 E CB 0.040 29.692 29.700 -0.080 0.000 0.768 173 E HN 0.292 nan 8.360 nan 0.000 0.453 174 N N -0.195 118.450 118.700 -0.091 0.000 2.244 174 N HA -0.018 4.733 4.740 0.018 0.000 0.183 174 N C 1.151 176.628 175.510 -0.055 0.000 1.016 174 N CA 1.378 54.423 53.050 -0.008 0.000 0.866 174 N CB -0.266 38.291 38.487 0.116 0.000 0.980 174 N HN 0.242 nan 8.380 nan 0.000 0.430 175 G N 0.657 109.232 108.800 -0.376 0.000 3.707 175 G HA2 0.032 4.002 3.960 0.018 0.000 0.286 175 G HA3 0.032 4.002 3.960 0.018 0.000 0.286 175 G C 1.108 175.754 174.900 -0.424 0.000 1.112 175 G CA -0.281 44.433 45.100 -0.644 0.000 0.861 175 G HN 0.357 nan 8.290 nan 0.000 0.534 176 K N 0.659 120.914 120.400 -0.242 0.000 2.063 176 K HA -0.177 4.154 4.320 0.018 0.000 0.208 176 K C 1.818 178.354 176.600 -0.106 0.000 1.048 176 K CA 1.595 57.783 56.287 -0.165 0.000 0.928 176 K CB -0.255 32.186 32.500 -0.099 0.000 0.713 176 K HN 0.371 nan 8.250 nan 0.000 0.442 177 E N 1.259 121.416 120.200 -0.071 0.000 2.160 177 E HA -0.202 4.158 4.350 0.018 0.000 0.195 177 E C 1.380 177.959 176.600 -0.034 0.000 0.991 177 E CA 1.992 58.375 56.400 -0.029 0.000 0.810 177 E CB -0.006 29.693 29.700 -0.001 0.000 0.742 177 E HN 0.656 nan 8.360 nan 0.000 0.466 178 T N -1.811 112.705 114.554 -0.064 0.000 3.085 178 T HA 0.144 4.505 4.350 0.018 0.000 0.241 178 T C 2.100 176.720 174.700 -0.134 0.000 0.988 178 T CA 0.037 62.084 62.100 -0.088 0.000 1.117 178 T CB -0.477 68.368 68.868 -0.038 0.000 0.978 178 T HN 0.090 nan 8.240 nan 0.000 0.454 179 L N 0.989 122.103 121.223 -0.181 0.000 2.141 179 L HA 0.046 4.396 4.340 0.018 0.000 0.209 179 L C 2.243 179.103 176.870 -0.017 0.000 1.094 179 L CA 1.223 55.972 54.840 -0.152 0.000 0.763 179 L CB -0.610 41.209 42.059 -0.401 0.000 0.908 179 L HN 0.368 nan 8.230 nan 0.000 0.437 180 Q N -0.001 119.775 119.800 -0.040 0.000 2.201 180 Q HA 0.174 4.524 4.340 0.018 0.000 0.217 180 Q C 0.125 176.183 176.000 0.096 0.000 0.860 180 Q CA -0.080 55.763 55.803 0.067 0.000 0.984 180 Q CB 0.632 29.377 28.738 0.012 0.000 1.095 180 Q HN 0.277 nan 8.270 nan 0.000 0.477 181 R N 1.081 121.641 120.500 0.100 0.000 2.343 181 R HA 0.575 4.925 4.340 0.018 0.000 0.320 181 R C -1.300 175.136 176.300 0.228 0.000 0.956 181 R CA -0.220 55.951 56.100 0.119 0.000 0.836 181 R CB 1.245 31.581 30.300 0.061 0.000 1.151 181 R HN 0.093 nan 8.270 nan 0.000 0.450 182 A N 4.347 127.314 122.820 0.244 0.000 2.260 182 A HA 0.279 4.610 4.320 0.018 0.000 0.314 182 A C -0.909 176.869 177.584 0.323 0.000 1.257 182 A CA -0.734 51.509 52.037 0.344 0.000 0.871 182 A CB 0.660 19.814 19.000 0.258 0.000 1.166 182 A HN 0.710 nan 8.150 nan 0.000 0.522 183 D N 5.084 125.721 120.400 0.394 0.000 2.295 183 D HA 0.329 4.980 4.640 0.018 0.000 0.248 183 D C -2.346 174.114 176.300 0.266 0.000 1.154 183 D CA -0.880 53.293 54.000 0.288 0.000 0.857 183 D CB 1.387 42.342 40.800 0.258 0.000 1.117 183 D HN 0.314 nan 8.370 nan 0.000 0.468 184 P HA 0.178 nan 4.420 nan 0.000 0.272 184 P C -2.613 174.704 177.300 0.028 0.000 1.230 184 P CA -1.390 61.750 63.100 0.066 0.000 0.788 184 P CB 0.005 31.759 31.700 0.089 0.000 0.949 185 P HA 0.230 nan 4.420 nan 0.000 0.279 185 P C -0.664 176.690 177.300 0.090 0.000 1.239 185 P CA -0.208 62.920 63.100 0.048 0.000 0.789 185 P CB 0.703 32.286 31.700 -0.196 0.000 0.933 186 K N 1.445 121.942 120.400 0.161 0.000 2.276 186 K HA 0.393 4.723 4.320 0.018 0.000 0.285 186 K C 0.496 177.222 176.600 0.210 0.000 1.062 186 K CA -0.284 56.090 56.287 0.146 0.000 0.918 186 K CB 0.447 33.023 32.500 0.126 0.000 1.055 186 K HN 0.482 nan 8.250 nan 0.000 0.477 187 T N 0.425 115.090 114.554 0.185 0.000 2.885 187 T HA 0.486 4.846 4.350 0.018 0.000 0.285 187 T C -0.617 174.269 174.700 0.309 0.000 1.019 187 T CA -0.912 61.325 62.100 0.229 0.000 1.010 187 T CB 1.300 70.231 68.868 0.105 0.000 1.022 187 T HN 0.782 nan 8.240 nan 0.000 0.466 188 H N -0.500 118.689 119.070 0.199 0.000 3.042 188 H HA 0.579 5.145 4.556 0.018 0.000 0.346 188 H C -2.181 173.348 175.328 0.336 0.000 1.294 188 H CA -1.024 55.151 56.048 0.212 0.000 1.141 188 H CB 1.058 30.917 29.762 0.163 0.000 1.872 188 H HN 0.552 nan 8.280 nan 0.000 0.541 189 V N 2.614 122.707 119.914 0.298 0.000 2.384 189 V HA 0.340 4.470 4.120 0.018 0.000 0.287 189 V C 0.592 177.003 176.094 0.527 0.000 1.020 189 V CA -0.241 62.284 62.300 0.375 0.000 0.850 189 V CB 1.240 33.358 31.823 0.493 0.000 0.987 189 V HN 0.992 nan 8.190 nan 0.000 0.436 190 T N 0.830 115.620 114.554 0.394 0.000 2.934 190 T HA 0.464 4.825 4.350 0.018 0.000 0.283 190 T C -0.454 174.311 174.700 0.107 0.000 1.005 190 T CA -0.579 61.749 62.100 0.381 0.000 1.041 190 T CB 1.573 70.707 68.868 0.442 0.000 1.042 190 T HN 0.693 nan 8.240 nan 0.000 0.505 191 H N 1.435 120.348 119.070 -0.262 0.000 2.860 191 H HA 0.278 4.845 4.556 0.018 0.000 0.312 191 H C -1.307 173.823 175.328 -0.330 0.000 0.995 191 H CA -0.486 55.171 56.048 -0.651 0.000 1.311 191 H CB 0.360 29.027 29.762 -1.826 0.000 1.478 191 H HN 0.751 nan 8.280 nan 0.000 0.508 192 H N 5.759 124.543 119.070 -0.475 0.000 2.725 192 H HA 0.280 4.847 4.556 0.018 0.000 0.283 192 H C -2.239 172.876 175.328 -0.356 0.000 1.110 192 H CA -1.878 53.991 56.048 -0.297 0.000 1.289 192 H CB 1.108 30.741 29.762 -0.214 0.000 1.400 192 H HN 0.496 nan 8.280 nan 0.000 0.493 193 P HA -0.007 nan 4.420 nan 0.000 0.266 193 P C 0.329 177.559 177.300 -0.117 0.000 1.193 193 P CA 0.466 63.466 63.100 -0.167 0.000 0.770 193 P CB 1.261 32.915 31.700 -0.076 0.000 0.836 194 I N -0.677 119.821 120.570 -0.120 0.000 3.674 194 I HA 0.015 4.195 4.170 0.018 0.000 0.248 194 I C 1.009 177.078 176.117 -0.079 0.000 1.134 194 I CA 0.342 61.587 61.300 -0.092 0.000 1.519 194 I CB -0.141 37.798 38.000 -0.103 0.000 1.598 194 I HN 0.257 nan 8.210 nan 0.000 0.442 195 S N 0.895 116.545 115.700 -0.082 0.000 2.646 195 S HA 0.089 4.570 4.470 0.018 0.000 0.273 195 S C 0.419 174.938 174.600 -0.135 0.000 1.168 195 S CA -0.474 57.675 58.200 -0.086 0.000 1.013 195 S CB 0.698 63.867 63.200 -0.053 0.000 1.098 195 S HN 0.184 nan 8.310 nan 0.000 0.544 196 D N 0.188 120.451 120.400 -0.229 0.000 2.219 196 D HA -0.031 4.620 4.640 0.018 0.000 0.205 196 D C 0.840 176.873 176.300 -0.445 0.000 0.970 196 D CA 1.443 55.190 54.000 -0.422 0.000 0.851 196 D CB -0.080 40.285 40.800 -0.725 0.000 0.943 196 D HN 0.597 nan 8.370 nan 0.000 0.488 197 H N -1.493 117.559 119.070 -0.030 0.000 3.078 197 H HA 0.355 4.921 4.556 0.018 0.000 0.263 197 H C -0.171 175.127 175.328 -0.051 0.000 1.177 197 H CA -0.260 55.770 56.048 -0.030 0.000 1.128 197 H CB 1.268 31.018 29.762 -0.020 0.000 1.623 197 H HN -0.106 nan 8.280 nan 0.000 0.592 198 E N 1.736 121.937 120.200 0.003 0.000 2.292 198 E HA 0.410 4.770 4.350 0.018 0.000 0.272 198 E C -1.093 175.422 176.600 -0.142 0.000 0.881 198 E CA -0.946 55.415 56.400 -0.065 0.000 0.754 198 E CB 3.458 33.120 29.700 -0.063 0.000 1.201 198 E HN 0.078 nan 8.360 nan 0.000 0.425 199 V N -0.662 119.118 119.914 -0.225 0.000 2.962 199 V HA 0.647 4.777 4.120 0.018 0.000 0.313 199 V C -0.345 175.502 176.094 -0.411 0.000 1.099 199 V CA -0.658 61.423 62.300 -0.365 0.000 0.971 199 V CB 1.963 33.452 31.823 -0.557 0.000 1.028 199 V HN 0.562 nan 8.190 nan 0.000 0.430 200 T N 5.417 119.718 114.554 -0.422 0.000 2.753 200 T HA 0.591 4.951 4.350 0.018 0.000 0.297 200 T C -0.204 174.223 174.700 -0.455 0.000 0.981 200 T CA -0.146 61.714 62.100 -0.400 0.000 0.956 200 T CB 0.346 69.025 68.868 -0.315 0.000 0.936 200 T HN 0.604 nan 8.240 nan 0.000 0.463 201 L N 4.031 124.952 121.223 -0.505 0.000 2.276 201 L HA 0.588 4.939 4.340 0.018 0.000 0.286 201 L C 0.530 177.255 176.870 -0.242 0.000 1.061 201 L CA -0.712 53.895 54.840 -0.388 0.000 0.807 201 L CB 0.958 42.669 42.059 -0.580 0.000 1.177 201 L HN 0.405 nan 8.230 nan 0.000 0.429 202 R N 2.732 123.210 120.500 -0.038 0.000 2.480 202 R HA 0.440 4.791 4.340 0.018 0.000 0.306 202 R C -1.398 174.983 176.300 0.135 0.000 0.958 202 R CA -0.479 55.596 56.100 -0.041 0.000 0.861 202 R CB 1.810 31.846 30.300 -0.440 0.000 1.171 202 R HN 0.721 nan 8.270 nan 0.000 0.445 203 c N 6.314 125.052 118.600 0.231 0.000 2.273 203 c HA 0.547 5.128 4.570 0.018 0.000 0.328 203 c C -0.896 173.171 174.090 -0.038 0.000 1.275 203 c CA -0.595 55.791 56.329 0.095 0.000 1.704 203 c CB -0.591 41.842 42.510 -0.128 0.000 2.326 203 c HN 0.874 nan 8.230 nan 0.000 0.517 204 W N 4.049 125.320 121.300 -0.049 0.000 2.512 204 W HA 0.631 5.301 4.660 0.017 0.000 0.335 204 W C -0.017 176.558 176.519 0.095 0.000 1.088 204 W CA -0.367 57.006 57.345 0.047 0.000 1.236 204 W CB 1.452 30.862 29.460 -0.083 0.000 1.307 204 W HN 0.885 nan 8.180 nan 0.000 0.567 205 A N 3.886 126.977 122.820 0.453 0.000 2.375 205 A HA 0.849 5.179 4.320 0.018 0.000 0.295 205 A C -1.535 176.395 177.584 0.577 0.000 1.066 205 A CA -0.597 51.647 52.037 0.344 0.000 0.722 205 A CB 0.666 19.698 19.000 0.054 0.000 1.206 205 A HN 0.652 nan 8.150 nan 0.000 0.435 206 L N 1.184 122.711 121.223 0.506 0.000 2.371 206 L HA 0.765 5.116 4.340 0.018 0.000 0.262 206 L C 1.111 178.193 176.870 0.353 0.000 1.006 206 L CA -0.338 54.758 54.840 0.428 0.000 0.818 206 L CB 2.136 44.368 42.059 0.288 0.000 1.354 206 L HN 1.356 nan 8.230 nan 0.000 0.415 207 G N 1.647 110.549 108.800 0.169 0.000 2.198 207 G HA2 -0.285 3.686 3.960 0.018 0.000 0.257 207 G HA3 -0.285 3.686 3.960 0.018 0.000 0.257 207 G C -0.424 174.569 174.900 0.154 0.000 1.042 207 G CA 0.485 45.645 45.100 0.099 0.000 0.791 207 G HN 0.566 nan 8.290 nan 0.000 0.502 208 F N -1.312 118.711 119.950 0.121 0.000 2.492 208 F HA 0.858 5.396 4.527 0.018 0.000 0.327 208 F C -0.420 175.586 175.800 0.342 0.000 1.079 208 F CA -2.853 55.196 58.000 0.083 0.000 0.967 208 F CB 1.356 40.197 39.000 -0.265 0.000 1.169 208 F HN 0.137 nan 8.300 nan 0.000 0.472 209 Y N 3.872 124.426 120.300 0.423 0.000 2.433 209 Y HA 0.618 5.179 4.550 0.018 0.000 0.337 209 Y C -2.924 173.284 175.900 0.513 0.000 1.026 209 Y CA -2.643 55.726 58.100 0.448 0.000 1.037 209 Y CB 2.535 41.166 38.460 0.284 0.000 1.245 209 Y HN 0.481 nan 8.280 nan 0.000 0.443 210 P HA 0.294 nan 4.420 nan 0.000 0.302 210 P C -0.112 177.175 177.300 -0.022 0.000 1.307 210 P CA 0.244 62.971 63.100 -0.622 0.000 0.754 210 P CB 0.807 32.157 31.700 -0.583 0.000 1.298 211 A N -1.020 121.546 122.820 -0.423 0.000 1.930 211 A HA -0.126 4.204 4.320 0.018 0.000 0.217 211 A C 1.078 178.638 177.584 -0.040 0.000 1.175 211 A CA 1.237 52.916 52.037 -0.597 0.000 0.627 211 A CB -1.390 16.815 19.000 -1.325 0.000 0.815 211 A HN 0.594 nan 8.150 nan 0.000 0.443 212 E N -0.053 120.080 120.200 -0.112 0.000 2.585 212 E HA 0.292 4.653 4.350 0.018 0.000 0.252 212 E C -0.570 176.026 176.600 -0.008 0.000 0.981 212 E CA 0.518 56.868 56.400 -0.083 0.000 0.943 212 E CB -0.192 29.425 29.700 -0.140 0.000 0.923 212 E HN 0.416 nan 8.360 nan 0.000 0.486 213 I N 3.335 123.892 120.570 -0.022 0.000 2.841 213 I HA 0.323 4.503 4.170 0.018 0.000 0.298 213 I C -1.234 174.834 176.117 -0.083 0.000 1.304 213 I CA -0.429 60.830 61.300 -0.067 0.000 1.019 213 I CB 2.292 40.124 38.000 -0.281 0.000 1.282 213 I HN 0.424 nan 8.210 nan 0.000 0.432 214 T N 7.103 121.608 114.554 -0.082 0.000 2.770 214 T HA 0.566 4.926 4.350 0.018 0.000 0.283 214 T C -0.714 173.941 174.700 -0.075 0.000 0.988 214 T CA -0.386 61.674 62.100 -0.067 0.000 0.957 214 T CB 0.907 69.745 68.868 -0.050 0.000 0.930 214 T HN 0.268 nan 8.240 nan 0.000 0.443 215 L N 4.272 125.453 121.223 -0.071 0.000 2.376 215 L HA 0.626 4.977 4.340 0.018 0.000 0.275 215 L C -0.284 176.553 176.870 -0.055 0.000 0.987 215 L CA -0.711 54.078 54.840 -0.085 0.000 0.828 215 L CB 1.884 43.892 42.059 -0.085 0.000 1.249 215 L HN 0.762 nan 8.230 nan 0.000 0.409 216 T N -1.773 112.740 114.554 -0.069 0.000 2.971 216 T HA 0.399 4.760 4.350 0.018 0.000 0.304 216 T C -1.130 173.565 174.700 -0.008 0.000 1.038 216 T CA -0.701 61.404 62.100 0.008 0.000 1.007 216 T CB 1.125 70.006 68.868 0.021 0.000 1.055 216 T HN 0.317 nan 8.240 nan 0.000 0.451 217 W N 1.647 123.029 121.300 0.138 0.000 2.365 217 W HA 0.551 5.221 4.660 0.018 0.000 0.316 217 W C 0.525 177.147 176.519 0.171 0.000 1.164 217 W CA -0.401 57.058 57.345 0.190 0.000 1.204 217 W CB 1.206 30.783 29.460 0.195 0.000 1.213 217 W HN 0.582 nan 8.180 nan 0.000 0.539 218 Q N 2.460 122.558 119.800 0.496 0.000 2.365 218 Q HA 0.470 4.820 4.340 0.018 0.000 0.269 218 Q C -0.710 175.353 176.000 0.105 0.000 1.061 218 Q CA -1.233 54.721 55.803 0.252 0.000 0.816 218 Q CB 2.705 31.553 28.738 0.185 0.000 1.325 218 Q HN 0.381 nan 8.270 nan 0.000 0.446 219 R N 1.932 122.358 120.500 -0.122 0.000 2.393 219 R HA 0.176 4.527 4.340 0.018 0.000 0.315 219 R C -0.951 175.224 176.300 -0.208 0.000 0.952 219 R CA -0.161 55.670 56.100 -0.447 0.000 0.842 219 R CB 0.667 30.604 30.300 -0.605 0.000 1.163 219 R HN 0.670 nan 8.270 nan 0.000 0.450 220 D N 3.260 123.562 120.400 -0.163 0.000 3.018 220 D HA -0.205 4.445 4.640 0.018 0.000 0.224 220 D C 0.673 176.959 176.300 -0.023 0.000 1.185 220 D CA 2.109 56.071 54.000 -0.063 0.000 0.858 220 D CB -0.995 39.769 40.800 -0.060 0.000 1.112 220 D HN 1.057 nan 8.370 nan 0.000 0.415 221 G N -1.161 107.637 108.800 -0.004 0.000 2.144 221 G HA2 -0.250 3.721 3.960 0.018 0.000 0.218 221 G HA3 -0.250 3.721 3.960 0.018 0.000 0.218 221 G C -0.229 174.661 174.900 -0.017 0.000 0.988 221 G CA 0.152 45.260 45.100 0.014 0.000 0.659 221 G HN 0.361 nan 8.290 nan 0.000 0.522 222 E N 1.095 121.281 120.200 -0.023 0.000 2.183 222 E HA 0.351 4.712 4.350 0.018 0.000 0.271 222 E C -0.792 175.807 176.600 -0.002 0.000 0.919 222 E CA -0.889 55.498 56.400 -0.023 0.000 0.781 222 E CB 1.333 31.017 29.700 -0.027 0.000 1.140 222 E HN 0.210 nan 8.360 nan 0.000 0.402 223 D N 2.242 122.641 120.400 -0.002 0.000 2.533 223 D HA -0.042 4.609 4.640 0.018 0.000 0.236 223 D C 0.165 176.494 176.300 0.049 0.000 1.137 223 D CA 0.645 54.660 54.000 0.025 0.000 0.867 223 D CB 0.668 41.472 40.800 0.007 0.000 1.170 223 D HN 0.166 nan 8.370 nan 0.000 0.474 224 Q N 1.918 121.778 119.800 0.101 0.000 2.553 224 Q HA 0.089 4.440 4.340 0.018 0.000 0.395 224 Q C 1.002 177.066 176.000 0.107 0.000 0.971 224 Q CA -0.166 55.703 55.803 0.110 0.000 1.090 224 Q CB 0.497 29.339 28.738 0.174 0.000 1.328 224 Q HN 0.407 nan 8.270 nan 0.000 0.413 225 T N 0.527 115.124 114.554 0.073 0.000 2.653 225 T HA -0.246 4.114 4.350 0.018 0.000 0.268 225 T C 1.638 176.369 174.700 0.051 0.000 1.035 225 T CA 1.860 63.995 62.100 0.058 0.000 1.154 225 T CB 0.172 69.060 68.868 0.033 0.000 0.862 225 T HN 0.259 nan 8.240 nan 0.000 0.441 226 Q N 0.675 120.500 119.800 0.041 0.000 2.389 226 Q HA -0.003 4.348 4.340 0.018 0.000 0.204 226 Q C 1.167 177.187 176.000 0.032 0.000 0.944 226 Q CA 1.048 56.868 55.803 0.030 0.000 0.908 226 Q CB -0.090 28.660 28.738 0.021 0.000 1.002 226 Q HN 0.327 nan 8.270 nan 0.000 0.493 227 D N -0.873 119.555 120.400 0.045 0.000 2.354 227 D HA 0.062 4.713 4.640 0.018 0.000 0.209 227 D C -0.397 175.923 176.300 0.034 0.000 1.015 227 D CA 0.379 54.401 54.000 0.036 0.000 0.867 227 D CB 0.369 41.199 40.800 0.050 0.000 0.933 227 D HN 0.057 nan 8.370 nan 0.000 0.520 228 T N 1.024 115.620 114.554 0.072 0.000 2.780 228 T HA 0.125 4.485 4.350 0.018 0.000 0.294 228 T C 0.077 174.826 174.700 0.082 0.000 0.949 228 T CA -0.318 61.845 62.100 0.106 0.000 1.074 228 T CB 1.437 70.420 68.868 0.193 0.000 0.910 228 T HN -0.019 nan 8.240 nan 0.000 0.501 229 E N 3.240 123.497 120.200 0.094 0.000 2.167 229 E HA 0.378 4.739 4.350 0.018 0.000 0.284 229 E C -1.289 175.355 176.600 0.075 0.000 1.016 229 E CA -0.742 55.711 56.400 0.087 0.000 0.817 229 E CB 0.566 30.347 29.700 0.135 0.000 1.080 229 E HN 0.272 nan 8.360 nan 0.000 0.397 230 L N 6.485 127.675 121.223 -0.056 0.000 2.343 230 L HA 0.286 4.637 4.340 0.018 0.000 0.278 230 L C -0.801 175.865 176.870 -0.339 0.000 0.996 230 L CA -0.863 53.882 54.840 -0.158 0.000 0.831 230 L CB 1.596 43.610 42.059 -0.074 0.000 1.232 230 L HN 0.417 nan 8.230 nan 0.000 0.413 231 V N 1.537 121.056 119.914 -0.657 0.000 2.785 231 V HA 0.488 4.619 4.120 0.018 0.000 0.300 231 V C 0.358 176.229 176.094 -0.371 0.000 1.062 231 V CA -0.855 61.055 62.300 -0.650 0.000 1.029 231 V CB 1.254 32.428 31.823 -1.081 0.000 1.024 231 V HN 0.894 nan 8.190 nan 0.000 0.477 232 E N 2.113 122.167 120.200 -0.243 0.000 2.414 232 E HA 0.066 4.426 4.350 0.018 0.000 0.263 232 E C -0.104 176.437 176.600 -0.097 0.000 1.000 232 E CA -0.316 56.001 56.400 -0.139 0.000 0.914 232 E CB 0.548 30.190 29.700 -0.097 0.000 0.948 232 E HN 0.882 nan 8.360 nan 0.000 0.444 233 T N 5.559 120.091 114.554 -0.037 0.000 2.908 233 T HA 0.038 4.398 4.350 0.018 0.000 0.301 233 T C 0.102 174.866 174.700 0.108 0.000 1.019 233 T CA 0.261 62.398 62.100 0.060 0.000 1.152 233 T CB 0.007 68.902 68.868 0.045 0.000 0.966 233 T HN 0.461 nan 8.240 nan 0.000 0.540 234 R N 3.088 123.707 120.500 0.198 0.000 2.686 234 R HA 0.588 4.939 4.340 0.018 0.000 0.286 234 R C -3.267 173.179 176.300 0.244 0.000 0.969 234 R CA -2.525 53.690 56.100 0.192 0.000 0.898 234 R CB 1.488 31.851 30.300 0.105 0.000 1.183 234 R HN 0.266 nan 8.270 nan 0.000 0.456 235 P HA 0.097 nan 4.420 nan 0.000 0.280 235 P C -0.150 177.056 177.300 -0.156 0.000 1.244 235 P CA -0.200 62.771 63.100 -0.215 0.000 0.784 235 P CB 1.746 33.350 31.700 -0.160 0.000 0.913 236 A N 3.016 125.689 122.820 -0.245 0.000 1.935 236 A HA 0.321 4.652 4.320 0.018 0.000 0.214 236 A C 1.656 179.178 177.584 -0.102 0.000 1.178 236 A CA 1.635 53.597 52.037 -0.125 0.000 0.640 236 A CB -1.180 17.743 19.000 -0.127 0.000 0.825 236 A HN 0.672 nan 8.150 nan 0.000 0.447 237 G N -0.253 108.460 108.800 -0.146 0.000 2.255 237 G HA2 -0.210 3.760 3.960 0.018 0.000 0.196 237 G HA3 -0.210 3.760 3.960 0.018 0.000 0.196 237 G C 0.194 175.039 174.900 -0.092 0.000 0.998 237 G CA 0.676 45.717 45.100 -0.098 0.000 0.656 237 G HN 0.771 nan 8.290 nan 0.000 0.490 238 D N -0.046 120.290 120.400 -0.107 0.000 2.463 238 D HA 0.353 5.004 4.640 0.018 0.000 0.224 238 D C 1.312 177.558 176.300 -0.091 0.000 1.174 238 D CA 0.382 54.334 54.000 -0.080 0.000 0.829 238 D CB -0.058 40.706 40.800 -0.059 0.000 0.993 238 D HN 1.054 nan 8.370 nan 0.000 0.497 239 R N -1.518 118.904 120.500 -0.130 0.000 3.405 239 R HA -0.229 4.122 4.340 0.018 0.000 0.458 239 R C -0.427 175.767 176.300 -0.178 0.000 0.589 239 R CA 1.620 57.656 56.100 -0.106 0.000 1.480 239 R CB -2.938 27.329 30.300 -0.055 0.000 2.107 239 R HN 0.348 nan 8.270 nan 0.000 0.379 240 T N -1.529 112.874 114.554 -0.251 0.000 2.862 240 T HA 0.725 5.086 4.350 0.018 0.000 0.276 240 T C 0.022 174.310 174.700 -0.686 0.000 0.974 240 T CA -0.473 61.467 62.100 -0.267 0.000 0.966 240 T CB 1.027 69.825 68.868 -0.117 0.000 1.072 240 T HN 0.200 nan 8.240 nan 0.000 0.538 241 F N -0.411 119.222 119.950 -0.527 0.000 2.611 241 F HA 0.593 5.130 4.527 0.018 0.000 0.324 241 F C 0.287 175.637 175.800 -0.750 0.000 1.061 241 F CA -1.015 56.594 58.000 -0.651 0.000 0.954 241 F CB 2.423 40.977 39.000 -0.743 0.000 1.301 241 F HN 0.580 nan 8.300 nan 0.000 0.482 242 Q N 1.057 120.862 119.800 0.008 0.000 2.423 242 Q HA 0.629 4.979 4.340 0.018 0.000 0.278 242 Q C -1.451 174.818 176.000 0.449 0.000 1.097 242 Q CA -1.301 54.710 55.803 0.347 0.000 0.809 242 Q CB 3.732 32.675 28.738 0.342 0.000 1.391 242 Q HN 0.492 nan 8.270 nan 0.000 0.428 243 K N 1.529 122.222 120.400 0.488 0.000 2.562 243 K HA 0.473 4.804 4.320 0.018 0.000 0.267 243 K C -1.932 174.741 176.600 0.122 0.000 0.938 243 K CA -0.627 55.773 56.287 0.189 0.000 0.840 243 K CB 1.908 34.507 32.500 0.164 0.000 1.390 243 K HN 0.746 nan 8.250 nan 0.000 0.428 244 W N 1.382 122.582 121.300 -0.166 0.000 2.936 244 W HA 0.803 5.473 4.660 0.018 0.000 0.338 244 W C -1.543 174.863 176.519 -0.188 0.000 1.121 244 W CA -1.091 56.049 57.345 -0.342 0.000 1.209 244 W CB 1.186 30.108 29.460 -0.897 0.000 1.420 244 W HN 0.643 nan 8.180 nan 0.000 0.516 245 A N 1.721 124.689 122.820 0.246 0.000 2.355 245 A HA 0.942 5.273 4.320 0.018 0.000 0.324 245 A C -1.131 176.783 177.584 0.549 0.000 1.117 245 A CA -0.674 51.563 52.037 0.332 0.000 0.785 245 A CB 1.363 20.507 19.000 0.240 0.000 1.254 245 A HN 1.242 nan 8.150 nan 0.000 0.453 246 A N 0.856 123.943 122.820 0.444 0.000 2.486 246 A HA 0.744 5.075 4.320 0.018 0.000 0.300 246 A C -0.605 176.898 177.584 -0.135 0.000 1.048 246 A CA -0.163 51.961 52.037 0.145 0.000 0.696 246 A CB 1.348 20.369 19.000 0.036 0.000 1.278 246 A HN 2.161 nan 8.150 nan 0.000 0.405 247 V N -0.278 119.305 119.914 -0.552 0.000 2.823 247 V HA 0.836 4.966 4.120 0.018 0.000 0.312 247 V C -0.479 175.309 176.094 -0.511 0.000 1.072 247 V CA -0.869 61.107 62.300 -0.541 0.000 0.937 247 V CB 1.490 32.879 31.823 -0.723 0.000 1.013 247 V HN 0.712 nan 8.190 nan 0.000 0.430 248 V N 4.784 124.491 119.914 -0.346 0.000 2.348 248 V HA 0.572 4.702 4.120 0.018 0.000 0.270 248 V C 0.370 176.268 176.094 -0.326 0.000 1.037 248 V CA -0.083 62.033 62.300 -0.306 0.000 0.872 248 V CB 0.919 32.629 31.823 -0.187 0.000 1.002 248 V HN 1.054 nan 8.190 nan 0.000 0.464 249 V N 4.267 123.929 119.914 -0.421 0.000 2.881 249 V HA 0.813 4.944 4.120 0.018 0.000 0.316 249 V C -2.616 173.357 176.094 -0.201 0.000 1.070 249 V CA -2.649 59.416 62.300 -0.392 0.000 0.976 249 V CB 2.318 33.667 31.823 -0.790 0.000 1.038 249 V HN 0.633 nan 8.190 nan 0.000 0.446 250 P HA 0.248 nan 4.420 nan 0.000 0.280 250 P C -0.111 177.184 177.300 -0.007 0.000 1.244 250 P CA 0.076 63.160 63.100 -0.026 0.000 0.784 250 P CB 1.075 32.782 31.700 0.011 0.000 0.913 251 S N 1.295 117.009 115.700 0.022 0.000 2.552 251 S HA 0.305 4.785 4.470 0.018 0.000 0.289 251 S C 1.382 176.029 174.600 0.079 0.000 1.304 251 S CA 0.509 58.744 58.200 0.058 0.000 1.063 251 S CB -0.662 62.598 63.200 0.100 0.000 0.848 251 S HN 0.989 nan 8.310 nan 0.000 0.499 252 G N 2.161 111.018 108.800 0.095 0.000 2.199 252 G HA2 -0.247 3.724 3.960 0.018 0.000 0.254 252 G HA3 -0.247 3.724 3.960 0.018 0.000 0.254 252 G C 0.375 175.337 174.900 0.104 0.000 0.982 252 G CA 0.357 45.514 45.100 0.095 0.000 0.632 252 G HN 0.725 nan 8.290 nan 0.000 0.529 253 E N -0.114 120.151 120.200 0.108 0.000 2.498 253 E HA 0.182 4.542 4.350 0.018 0.000 0.203 253 E C 1.652 178.381 176.600 0.215 0.000 1.013 253 E CA 0.135 56.625 56.400 0.150 0.000 0.927 253 E CB 0.158 29.953 29.700 0.158 0.000 1.012 253 E HN 0.525 nan 8.360 nan 0.000 0.482 254 E N 0.730 121.034 120.200 0.174 0.000 2.339 254 E HA -0.212 4.149 4.350 0.018 0.000 0.201 254 E C 1.426 178.222 176.600 0.326 0.000 1.015 254 E CA 0.913 57.439 56.400 0.211 0.000 0.841 254 E CB 0.045 29.911 29.700 0.276 0.000 0.754 254 E HN 0.065 nan 8.360 nan 0.000 0.508 255 Q N -0.651 119.317 119.800 0.280 0.000 2.360 255 Q HA 0.146 4.497 4.340 0.018 0.000 0.202 255 Q C 1.153 177.287 176.000 0.223 0.000 0.915 255 Q CA 0.315 56.266 55.803 0.246 0.000 0.943 255 Q CB 0.404 29.246 28.738 0.173 0.000 1.064 255 Q HN 0.228 nan 8.270 nan 0.000 0.511 256 R N -1.045 119.606 120.500 0.251 0.000 2.276 256 R HA 0.067 4.418 4.340 0.018 0.000 0.196 256 R C -0.238 176.098 176.300 0.060 0.000 0.961 256 R CA 0.261 56.431 56.100 0.118 0.000 1.024 256 R CB 0.441 30.763 30.300 0.037 0.000 0.940 256 R HN 0.074 nan 8.270 nan 0.000 0.480 257 Y N 0.100 120.516 120.300 0.193 0.000 2.360 257 Y HA 0.263 4.823 4.550 0.018 0.000 0.337 257 Y C 0.422 176.586 175.900 0.440 0.000 1.039 257 Y CA -0.766 57.524 58.100 0.317 0.000 1.109 257 Y CB 1.892 40.483 38.460 0.218 0.000 1.201 257 Y HN -0.130 nan 8.280 nan 0.000 0.458 258 T N -0.839 114.053 114.554 0.563 0.000 2.893 258 T HA 0.459 4.819 4.350 0.018 0.000 0.293 258 T C -0.992 173.642 174.700 -0.110 0.000 1.027 258 T CA -0.855 61.377 62.100 0.220 0.000 0.988 258 T CB 1.137 70.031 68.868 0.043 0.000 1.043 258 T HN 0.763 nan 8.240 nan 0.000 0.461 259 c N 3.683 121.908 118.600 -0.625 0.000 2.350 259 c HA 0.593 5.174 4.570 0.018 0.000 0.348 259 c C -0.384 173.304 174.090 -0.670 0.000 1.260 259 c CA -0.324 55.431 56.329 -0.955 0.000 1.966 259 c CB -0.701 41.099 42.510 -1.183 0.000 2.380 259 c HN 0.986 nan 8.230 nan 0.000 0.535 260 H N 4.233 123.111 119.070 -0.320 0.000 2.589 260 H HA 0.471 5.037 4.556 0.018 0.000 0.335 260 H C -0.867 174.366 175.328 -0.158 0.000 1.019 260 H CA -0.279 55.665 56.048 -0.174 0.000 1.213 260 H CB 1.798 31.495 29.762 -0.109 0.000 1.472 260 H HN 0.483 nan 8.280 nan 0.000 0.508 261 V N 4.541 124.430 119.914 -0.043 0.000 2.409 261 V HA 0.215 4.345 4.120 0.018 0.000 0.291 261 V C -0.169 175.911 176.094 -0.023 0.000 1.020 261 V CA -0.599 61.663 62.300 -0.064 0.000 0.848 261 V CB 1.797 33.567 31.823 -0.088 0.000 0.990 261 V HN 0.713 nan 8.190 nan 0.000 0.430 262 Q N 4.242 124.025 119.800 -0.028 0.000 2.321 262 Q HA 0.576 4.926 4.340 0.018 0.000 0.270 262 Q C -1.260 174.750 176.000 0.017 0.000 1.032 262 Q CA -0.561 55.237 55.803 -0.007 0.000 0.784 262 Q CB 2.701 31.426 28.738 -0.021 0.000 1.264 262 Q HN 0.843 nan 8.270 nan 0.000 0.448 263 H N 1.027 120.045 119.070 -0.086 0.000 3.060 263 H HA 0.008 4.574 4.556 0.017 0.000 0.330 263 H C -0.312 174.997 175.328 -0.032 0.000 1.305 263 H CA -0.104 55.891 56.048 -0.087 0.000 1.209 263 H CB 1.752 31.431 29.762 -0.139 0.000 1.913 263 H HN 0.887 nan 8.280 nan 0.000 0.534 264 E N 1.671 121.558 120.200 -0.522 0.000 2.418 264 E HA 0.019 4.379 4.350 0.018 0.000 0.197 264 E C 1.121 177.729 176.600 0.012 0.000 1.026 264 E CA 1.007 57.281 56.400 -0.210 0.000 0.862 264 E CB -0.005 29.553 29.700 -0.237 0.000 0.799 264 E HN 0.624 nan 8.360 nan 0.000 0.518 265 G N 0.935 109.889 108.800 0.257 0.000 2.712 265 G HA2 0.086 4.057 3.960 0.018 0.000 0.212 265 G HA3 0.086 4.057 3.960 0.018 0.000 0.212 265 G C 0.477 175.487 174.900 0.185 0.000 1.142 265 G CA -0.217 45.050 45.100 0.278 0.000 0.789 265 G HN 0.098 nan 8.290 nan 0.000 0.535 266 L N 0.880 122.205 121.223 0.170 0.000 2.292 266 L HA 0.311 4.662 4.340 0.018 0.000 0.284 266 L C -1.112 175.794 176.870 0.060 0.000 1.065 266 L CA -1.710 53.188 54.840 0.096 0.000 0.806 266 L CB 1.917 44.024 42.059 0.080 0.000 1.175 266 L HN -0.083 nan 8.230 nan 0.000 0.431 267 P HA -0.044 nan 4.420 nan 0.000 0.216 267 P C -0.215 177.099 177.300 0.024 0.000 1.153 267 P CA 1.195 64.314 63.100 0.031 0.000 0.844 267 P CB 0.270 31.987 31.700 0.028 0.000 0.787 268 K N -0.476 119.938 120.400 0.025 0.000 2.259 268 K HA 0.429 4.759 4.320 0.018 0.000 0.249 268 K C -2.691 173.923 176.600 0.022 0.000 0.942 268 K CA -2.462 53.837 56.287 0.020 0.000 0.816 268 K CB 0.966 33.477 32.500 0.018 0.000 1.155 268 K HN -0.134 nan 8.250 nan 0.000 0.428 269 P HA 0.199 nan 4.420 nan 0.000 0.271 269 P C -0.379 176.937 177.300 0.027 0.000 1.220 269 P CA -0.210 62.907 63.100 0.028 0.000 0.768 269 P CB 0.426 32.148 31.700 0.036 0.000 0.848 270 L N 2.855 124.080 121.223 0.004 0.000 2.349 270 L HA 0.293 4.643 4.340 0.018 0.000 0.275 270 L C 0.574 177.389 176.870 -0.092 0.000 1.115 270 L CA 0.123 54.944 54.840 -0.031 0.000 0.820 270 L CB 0.570 42.604 42.059 -0.042 0.000 1.135 270 L HN 0.318 nan 8.230 nan 0.000 0.445 271 T N 5.146 119.626 114.554 -0.123 0.000 2.770 271 T HA 0.619 4.980 4.350 0.018 0.000 0.283 271 T C -0.434 174.152 174.700 -0.190 0.000 0.988 271 T CA -0.465 61.468 62.100 -0.279 0.000 0.957 271 T CB 0.834 69.587 68.868 -0.192 0.000 0.930 271 T HN 0.414 nan 8.240 nan 0.000 0.443 272 L N 1.092 122.176 121.223 -0.232 0.000 2.422 272 L HA 0.862 5.212 4.340 0.018 0.000 0.264 272 L C -0.550 176.293 176.870 -0.045 0.000 0.984 272 L CA -1.365 53.412 54.840 -0.105 0.000 0.819 272 L CB 1.998 44.020 42.059 -0.062 0.000 1.330 272 L HN 0.311 nan 8.230 nan 0.000 0.410 273 R N 1.165 121.702 120.500 0.062 0.000 2.810 273 R HA 0.431 4.782 4.340 0.018 0.000 0.245 273 R C -1.126 175.347 176.300 0.289 0.000 1.168 273 R CA -0.554 55.665 56.100 0.198 0.000 1.096 273 R CB 1.243 31.638 30.300 0.159 0.000 1.259 273 R HN 0.797 nan 8.270 nan 0.000 0.518 274 W N 2.059 123.487 121.300 0.214 0.000 2.304 274 W HA 0.170 4.840 4.660 0.017 0.000 0.313 274 W C -1.242 175.345 176.519 0.113 0.000 1.323 274 W CA -0.059 57.397 57.345 0.185 0.000 1.223 274 W CB 0.736 30.330 29.460 0.222 0.000 1.237 274 W HN 0.552 nan 8.180 nan 0.000 0.535 275 E N 7.405 127.150 120.200 -0.759 0.000 2.187 275 E HA 0.309 4.669 4.350 0.018 0.000 0.268 275 E C -1.733 174.059 176.600 -1.347 0.000 0.896 275 E CA -1.686 54.237 56.400 -0.796 0.000 0.766 275 E CB 1.235 30.709 29.700 -0.377 0.000 1.142 275 E HN 0.270 nan 8.360 nan 0.000 0.408 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.739 63.100 -0.601 0.000 0.800 276 P CB 0.000 31.538 31.700 -0.269 0.000 0.726