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 2c7u_1_D DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFFT SVSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASQRMEPRAP DATA SEQUENCE WIEQEGPEYW DGETRKVKAH SQTHRVDLGT LRGYYNQSEA GSHTVQRMYG DATA SEQUENCE cDVGSDWRFL RGYHQYAYDG KDYIALKEDL RSWTAADMAA QTTKHKWEAA DATA SEQUENCE HVAEQLRAYL EGTcVEWLRR YLENGKETLQ RTDAPKTHMT HHAVSDHEAT DATA SEQUENCE LRcWALSFYP AEITLTWQRD GEDQTQDTEL VETRPAGDGT FQKWAAVVVP DATA SEQUENCE SGQEQRYTcH VQHEGLPKPL TLRWE 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 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.867 174.900 -0.055 0.000 0.946 1 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 2 S N 0.247 115.820 115.700 -0.213 0.000 2.565 2 S HA 0.790 5.260 4.470 0.000 0.000 0.290 2 S C -0.290 174.029 174.600 -0.468 0.000 1.150 2 S CA -0.494 57.596 58.200 -0.183 0.000 1.058 2 S CB 0.931 64.076 63.200 -0.091 0.000 1.032 2 S HN 0.320 nan 8.310 nan 0.000 0.510 3 H N 0.633 119.683 119.070 -0.034 0.000 2.908 3 H HA 0.731 5.287 4.556 0.000 0.000 0.350 3 H C -0.697 174.600 175.328 -0.051 0.000 1.217 3 H CA -0.706 55.304 56.048 -0.065 0.000 1.168 3 H CB 1.701 31.367 29.762 -0.159 0.000 1.891 3 H HN 0.746 nan 8.280 nan 0.000 0.566 4 S N 0.519 116.285 115.700 0.110 0.000 2.565 4 S HA 0.443 4.914 4.470 0.000 0.000 0.274 4 S C -1.371 173.297 174.600 0.113 0.000 1.144 4 S CA -0.960 57.287 58.200 0.078 0.000 0.849 4 S CB 2.149 65.371 63.200 0.036 0.000 1.103 4 S HN 0.599 nan 8.310 nan 0.000 0.455 5 M N 2.346 122.021 119.600 0.125 0.000 2.326 5 M HA 0.619 5.099 4.480 0.000 0.000 0.306 5 M C -1.402 174.948 176.300 0.083 0.000 1.054 5 M CA -0.399 54.999 55.300 0.164 0.000 0.922 5 M CB 1.684 34.427 32.600 0.238 0.000 1.632 5 M HN 0.845 nan 8.290 nan 0.000 0.436 6 R N 3.300 123.804 120.500 0.007 0.000 2.673 6 R HA 0.506 4.846 4.340 0.000 0.000 0.281 6 R C -2.059 174.048 176.300 -0.321 0.000 0.991 6 R CA -0.737 55.273 56.100 -0.150 0.000 0.896 6 R CB 2.251 32.472 30.300 -0.131 0.000 1.201 6 R HN 0.624 nan 8.270 nan 0.000 0.457 7 Y N 1.024 121.068 120.300 -0.427 0.000 2.409 7 Y HA 0.506 5.056 4.550 0.000 0.000 0.343 7 Y C -0.511 174.788 175.900 -1.001 0.000 0.973 7 Y CA -0.673 57.069 58.100 -0.596 0.000 1.064 7 Y CB 1.747 39.806 38.460 -0.669 0.000 1.207 7 Y HN 0.407 nan 8.280 nan 0.000 0.452 8 F N 3.367 122.920 119.950 -0.661 0.000 2.540 8 F HA 0.659 5.186 4.527 0.000 0.000 0.317 8 F C -1.212 174.022 175.800 -0.944 0.000 1.104 8 F CA -1.019 56.629 58.000 -0.587 0.000 0.913 8 F CB 1.469 40.313 39.000 -0.259 0.000 1.170 8 F HN 0.179 nan 8.300 nan 0.000 0.450 9 F N 0.330 120.259 119.950 -0.033 0.000 2.547 9 F HA 0.668 5.195 4.527 0.000 0.000 0.316 9 F C -0.390 175.260 175.800 -0.250 0.000 1.121 9 F CA -0.922 56.901 58.000 -0.296 0.000 0.911 9 F CB 2.425 41.219 39.000 -0.343 0.000 1.179 9 F HN 0.228 nan 8.300 nan 0.000 0.443 10 T N 0.841 115.282 114.554 -0.189 0.000 2.881 10 T HA 0.549 4.899 4.350 0.000 0.000 0.290 10 T C -0.836 173.902 174.700 0.063 0.000 1.000 10 T CA -0.883 61.218 62.100 0.001 0.000 0.978 10 T CB 1.803 70.675 68.868 0.006 0.000 0.997 10 T HN 0.458 nan 8.240 nan 0.000 0.443 11 S N 1.931 117.836 115.700 0.343 0.000 2.605 11 S HA 0.631 5.101 4.470 0.000 0.000 0.308 11 S C -0.493 174.281 174.600 0.289 0.000 1.113 11 S CA -0.630 57.834 58.200 0.440 0.000 1.049 11 S CB 0.858 64.508 63.200 0.750 0.000 1.001 11 S HN 0.551 nan 8.310 nan 0.000 0.480 12 V N 3.885 123.927 119.914 0.213 0.000 2.378 12 V HA 0.481 4.601 4.120 0.000 0.000 0.288 12 V C 0.371 176.550 176.094 0.142 0.000 1.016 12 V CA -0.999 61.391 62.300 0.149 0.000 0.840 12 V CB 1.354 33.231 31.823 0.090 0.000 0.994 12 V HN 0.921 nan 8.190 nan 0.000 0.431 13 S N 5.202 120.986 115.700 0.141 0.000 2.549 13 S HA 0.439 4.909 4.470 0.000 0.000 0.279 13 S C 0.031 174.676 174.600 0.075 0.000 1.321 13 S CA -0.531 57.742 58.200 0.123 0.000 1.054 13 S CB 0.484 63.775 63.200 0.151 0.000 0.899 13 S HN 0.723 nan 8.310 nan 0.000 0.497 14 R N 2.625 123.165 120.500 0.067 0.000 2.477 14 R HA 0.330 4.670 4.340 0.000 0.000 0.285 14 R C -2.939 173.384 176.300 0.038 0.000 1.415 14 R CA -1.747 54.378 56.100 0.043 0.000 1.446 14 R CB 1.066 31.392 30.300 0.043 0.000 1.110 14 R HN 0.503 nan 8.270 nan 0.000 0.590 15 P HA 0.092 nan 4.420 nan 0.000 0.276 15 P C 0.603 177.916 177.300 0.022 0.000 1.243 15 P CA 0.231 63.350 63.100 0.033 0.000 0.768 15 P CB 1.164 32.886 31.700 0.037 0.000 0.856 16 G N 2.998 111.810 108.800 0.021 0.000 2.249 16 G HA2 -0.313 3.647 3.960 0.000 0.000 0.273 16 G HA3 -0.313 3.647 3.960 0.000 0.000 0.273 16 G C 0.688 175.596 174.900 0.014 0.000 1.036 16 G CA 0.180 45.289 45.100 0.016 0.000 0.824 16 G HN 0.644 nan 8.290 nan 0.000 0.504 17 R N -1.193 119.318 120.500 0.018 0.000 2.478 17 R HA 0.458 4.798 4.340 0.000 0.000 0.377 17 R C 0.937 177.250 176.300 0.023 0.000 0.853 17 R CA 0.787 56.898 56.100 0.017 0.000 1.113 17 R CB 0.218 30.526 30.300 0.014 0.000 1.725 17 R HN 1.739 nan 8.270 nan 0.000 0.524 18 G N 1.149 109.965 108.800 0.026 0.000 2.373 18 G HA2 -0.188 3.772 3.960 0.000 0.000 0.634 18 G HA3 -0.188 3.772 3.960 0.000 0.000 0.634 18 G C -1.540 173.385 174.900 0.041 0.000 1.267 18 G CA -0.784 44.334 45.100 0.031 0.000 1.008 18 G HN 0.102 nan 8.290 nan 0.000 0.497 19 E N 0.865 121.093 120.200 0.046 0.000 2.331 19 E HA 0.610 4.960 4.350 0.000 0.000 0.272 19 E C -1.895 174.753 176.600 0.080 0.000 1.036 19 E CA -1.166 55.268 56.400 0.057 0.000 0.864 19 E CB 0.626 30.358 29.700 0.053 0.000 1.035 19 E HN 0.371 nan 8.360 nan 0.000 0.408 20 P HA -0.071 nan 4.420 nan 0.000 0.264 20 P C -0.687 176.719 177.300 0.177 0.000 1.179 20 P CA 0.414 63.597 63.100 0.139 0.000 0.763 20 P CB 0.428 32.224 31.700 0.160 0.000 0.806 21 R N 2.187 122.799 120.500 0.185 0.000 2.490 21 R HA 0.474 4.814 4.340 0.000 0.000 0.278 21 R C -1.065 175.431 176.300 0.328 0.000 1.069 21 R CA -0.327 55.894 56.100 0.202 0.000 1.080 21 R CB 0.265 30.640 30.300 0.126 0.000 1.030 21 R HN 0.419 nan 8.270 nan 0.000 0.491 22 F N 4.172 124.209 119.950 0.146 0.000 2.730 22 F HA 0.387 4.914 4.527 0.000 0.000 0.335 22 F C -1.425 174.498 175.800 0.206 0.000 1.212 22 F CA -0.748 57.366 58.000 0.190 0.000 1.016 22 F CB 0.883 40.018 39.000 0.224 0.000 1.290 22 F HN 0.296 nan 8.300 nan 0.000 0.495 23 I N 5.457 125.843 120.570 -0.308 0.000 2.378 23 I HA 0.699 4.869 4.170 0.000 0.000 0.291 23 I C -0.341 175.562 176.117 -0.357 0.000 0.992 23 I CA -0.442 60.737 61.300 -0.202 0.000 1.154 23 I CB 1.819 39.748 38.000 -0.118 0.000 1.315 23 I HN 0.658 nan 8.210 nan 0.000 0.448 24 A N 6.411 129.156 122.820 -0.125 0.000 2.318 24 A HA 0.880 5.200 4.320 0.000 0.000 0.317 24 A C -0.692 176.823 177.584 -0.115 0.000 1.159 24 A CA -0.597 51.364 52.037 -0.127 0.000 0.799 24 A CB 1.231 20.334 19.000 0.171 0.000 1.194 24 A HN 0.659 nan 8.150 nan 0.000 0.479 25 V N 0.110 119.909 119.914 -0.193 0.000 2.735 25 V HA 0.978 5.098 4.120 0.000 0.000 0.310 25 V C 0.131 176.187 176.094 -0.065 0.000 1.061 25 V CA -0.135 62.092 62.300 -0.122 0.000 0.913 25 V CB 1.414 33.187 31.823 -0.084 0.000 1.005 25 V HN 1.346 nan 8.190 nan 0.000 0.428 26 G N 2.278 110.923 108.800 -0.257 0.000 2.495 26 G HA2 0.726 4.686 3.960 0.000 0.000 0.318 26 G HA3 0.726 4.686 3.960 0.000 0.000 0.318 26 G C -2.007 172.566 174.900 -0.544 0.000 1.257 26 G CA -0.706 44.086 45.100 -0.514 0.000 0.962 26 G HN 0.693 nan 8.290 nan 0.000 0.483 27 Y N 0.132 120.318 120.300 -0.189 0.000 2.492 27 Y HA 0.494 5.044 4.550 0.000 0.000 0.346 27 Y C -0.197 175.962 175.900 0.431 0.000 0.997 27 Y CA -0.749 57.474 58.100 0.204 0.000 1.025 27 Y CB 2.916 41.478 38.460 0.170 0.000 1.263 27 Y HN 0.399 nan 8.280 nan 0.000 0.454 28 V N 4.229 124.538 119.914 0.658 0.000 2.417 28 V HA 0.298 4.418 4.120 0.000 0.000 0.291 28 V C -0.149 176.176 176.094 0.386 0.000 1.024 28 V CA -0.696 61.843 62.300 0.399 0.000 0.861 28 V CB 1.058 32.994 31.823 0.189 0.000 0.985 28 V HN 0.988 nan 8.190 nan 0.000 0.436 29 D N 3.176 123.743 120.400 0.278 0.000 3.927 29 D HA -0.248 4.392 4.640 0.000 0.000 0.142 29 D C 0.649 177.104 176.300 0.259 0.000 0.830 29 D CA 1.956 56.086 54.000 0.216 0.000 1.091 29 D CB -0.340 40.596 40.800 0.226 0.000 0.495 29 D HN 0.736 nan 8.370 nan 0.000 0.489 30 D N 0.433 121.046 120.400 0.355 0.000 2.363 30 D HA 0.090 4.730 4.640 0.000 0.000 0.214 30 D C -0.119 176.609 176.300 0.714 0.000 1.093 30 D CA 0.378 54.648 54.000 0.450 0.000 0.837 30 D CB 0.295 41.290 40.800 0.325 0.000 0.948 30 D HN 0.101 nan 8.370 nan 0.000 0.507 31 T N 1.386 116.335 114.554 0.657 0.000 2.743 31 T HA 0.132 4.482 4.350 0.000 0.000 0.293 31 T C 0.181 175.090 174.700 0.349 0.000 0.945 31 T CA -0.355 62.021 62.100 0.461 0.000 1.030 31 T CB 2.183 71.289 68.868 0.397 0.000 0.912 31 T HN -0.038 nan 8.240 nan 0.000 0.483 32 Q N 2.545 122.319 119.800 -0.043 0.000 2.261 32 Q HA 0.344 4.685 4.340 0.000 0.000 0.252 32 Q C -0.245 175.669 176.000 -0.143 0.000 0.915 32 Q CA -0.422 55.077 55.803 -0.508 0.000 0.915 32 Q CB 0.446 28.666 28.738 -0.862 0.000 1.204 32 Q HN 0.826 nan 8.270 nan 0.000 0.421 33 F N 2.047 121.798 119.950 -0.332 0.000 2.784 33 F HA 0.294 4.821 4.527 0.000 0.000 0.316 33 F C -0.385 175.262 175.800 -0.254 0.000 1.026 33 F CA -0.385 57.380 58.000 -0.393 0.000 1.188 33 F CB 0.243 38.851 39.000 -0.653 0.000 0.999 33 F HN 0.171 nan 8.300 nan 0.000 0.605 34 V N 0.870 120.414 119.914 -0.616 0.000 3.040 34 V HA 0.930 5.050 4.120 0.000 0.000 0.312 34 V C -0.964 175.000 176.094 -0.218 0.000 1.115 34 V CA -1.114 61.015 62.300 -0.285 0.000 0.998 34 V CB 1.779 33.489 31.823 -0.188 0.000 1.042 34 V HN 0.598 nan 8.190 nan 0.000 0.433 35 R N 1.371 121.827 120.500 -0.072 0.000 2.629 35 R HA 0.749 5.089 4.340 0.000 0.000 0.266 35 R C -2.086 174.265 176.300 0.085 0.000 1.051 35 R CA -0.584 55.495 56.100 -0.036 0.000 0.895 35 R CB 1.425 31.662 30.300 -0.104 0.000 1.246 35 R HN 0.823 nan 8.270 nan 0.000 0.459 36 F N 2.112 122.041 119.950 -0.035 0.000 2.553 36 F HA 0.428 4.955 4.527 0.000 0.000 0.335 36 F C -1.302 174.508 175.800 0.016 0.000 1.148 36 F CA -0.641 57.369 58.000 0.016 0.000 0.963 36 F CB 1.745 40.798 39.000 0.089 0.000 1.217 36 F HN 0.767 nan 8.300 nan 0.000 0.441 37 D N 2.947 123.107 120.400 -0.399 0.000 2.217 37 D HA 0.217 4.857 4.640 0.000 0.000 0.243 37 D C 0.853 176.862 176.300 -0.485 0.000 1.054 37 D CA -0.085 53.751 54.000 -0.274 0.000 0.838 37 D CB 2.089 42.778 40.800 -0.186 0.000 1.162 37 D HN 0.496 nan 8.370 nan 0.000 0.472 38 S N 2.812 118.447 115.700 -0.108 0.000 2.356 38 S HA -0.188 4.282 4.470 0.000 0.000 0.223 38 S C 0.990 175.551 174.600 -0.065 0.000 1.032 38 S CA 0.935 59.142 58.200 0.011 0.000 1.005 38 S CB -0.173 63.190 63.200 0.272 0.000 0.867 38 S HN 0.508 nan 8.310 nan 0.000 0.449 39 D N 2.593 122.965 120.400 -0.046 0.000 2.363 39 D HA 0.399 5.039 4.640 0.000 0.000 0.226 39 D C 0.762 177.013 176.300 -0.081 0.000 1.020 39 D CA 0.674 54.649 54.000 -0.042 0.000 0.892 39 D CB -0.356 40.434 40.800 -0.016 0.000 0.900 39 D HN 0.624 nan 8.370 nan 0.000 0.531 40 A N 0.391 123.126 122.820 -0.143 0.000 2.351 40 A HA 0.541 4.861 4.320 0.000 0.000 0.257 40 A C 1.611 179.111 177.584 -0.139 0.000 1.087 40 A CA 0.194 52.141 52.037 -0.150 0.000 0.798 40 A CB 0.674 19.554 19.000 -0.199 0.000 1.033 40 A HN 0.122 nan 8.150 nan 0.000 0.488 41 A N 1.299 124.055 122.820 -0.106 0.000 1.851 41 A HA -0.112 4.209 4.320 0.000 0.000 0.216 41 A C 2.521 180.055 177.584 -0.083 0.000 1.195 41 A CA 2.680 54.669 52.037 -0.080 0.000 0.622 41 A CB -1.445 17.517 19.000 -0.064 0.000 0.831 41 A HN 1.854 nan 8.150 nan 0.000 0.444 42 S N -1.823 113.816 115.700 -0.102 0.000 2.392 42 S HA -0.274 4.196 4.470 0.000 0.000 0.232 42 S C 0.936 175.508 174.600 -0.048 0.000 1.041 42 S CA 1.626 59.777 58.200 -0.082 0.000 1.026 42 S CB -0.474 62.663 63.200 -0.104 0.000 0.845 42 S HN 0.591 nan 8.310 nan 0.000 0.465 43 Q N 0.239 119.989 119.800 -0.084 0.000 2.475 43 Q HA -0.129 4.212 4.340 0.000 0.000 0.280 43 Q C -0.330 175.803 176.000 0.223 0.000 1.234 43 Q CA 1.073 56.895 55.803 0.032 0.000 0.873 43 Q CB -1.523 27.264 28.738 0.082 0.000 1.256 43 Q HN 0.804 nan 8.270 nan 0.000 0.475 44 R N -0.911 119.686 120.500 0.163 0.000 2.799 44 R HA 0.542 4.882 4.340 0.000 0.000 0.270 44 R C -0.263 176.237 176.300 0.332 0.000 1.010 44 R CA -1.261 54.996 56.100 0.262 0.000 0.916 44 R CB 0.746 31.103 30.300 0.094 0.000 1.228 44 R HN 0.057 nan 8.270 nan 0.000 0.469 45 M N 2.842 122.650 119.600 0.345 0.000 2.307 45 M HA 0.054 4.534 4.480 0.000 0.000 0.346 45 M C -0.486 175.875 176.300 0.102 0.000 1.552 45 M CA 0.630 56.113 55.300 0.306 0.000 1.116 45 M CB 0.119 32.918 32.600 0.331 0.000 1.889 45 M HN 0.365 nan 8.290 nan 0.000 0.460 46 E N 6.682 126.868 120.200 -0.024 0.000 2.222 46 E HA 0.670 5.020 4.350 0.000 0.000 0.267 46 E C -2.778 173.705 176.600 -0.196 0.000 0.963 46 E CA -2.330 53.912 56.400 -0.264 0.000 0.837 46 E CB 0.899 30.463 29.700 -0.227 0.000 1.183 46 E HN 0.368 nan 8.360 nan 0.000 0.403 47 P HA 0.198 nan 4.420 nan 0.000 0.285 47 P C -0.303 176.920 177.300 -0.129 0.000 1.259 47 P CA -0.544 62.508 63.100 -0.081 0.000 0.794 47 P CB 1.091 32.734 31.700 -0.095 0.000 0.940 48 R N 1.052 121.470 120.500 -0.136 0.000 2.509 48 R HA 0.462 4.802 4.340 0.000 0.000 0.297 48 R C 0.307 176.490 176.300 -0.196 0.000 0.951 48 R CA -0.219 55.780 56.100 -0.168 0.000 1.103 48 R CB 0.723 30.910 30.300 -0.189 0.000 1.283 48 R HN 0.544 nan 8.270 nan 0.000 0.534 49 A N 1.405 124.052 122.820 -0.289 0.000 2.413 49 A HA 0.604 4.924 4.320 0.000 0.000 0.307 49 A C -2.118 175.219 177.584 -0.413 0.000 1.087 49 A CA -1.320 50.462 52.037 -0.425 0.000 0.750 49 A CB 1.827 20.335 19.000 -0.821 0.000 1.296 49 A HN -0.172 nan 8.150 nan 0.000 0.423 50 P HA -0.048 nan 4.420 nan 0.000 0.229 50 P C 0.885 178.174 177.300 -0.019 0.000 1.160 50 P CA 0.826 63.870 63.100 -0.095 0.000 0.777 50 P CB -0.005 31.695 31.700 0.000 0.000 0.814 51 W N -1.335 119.979 121.300 0.022 0.000 3.139 51 W HA 0.269 4.929 4.660 0.000 0.000 0.260 51 W C 0.889 177.413 176.519 0.008 0.000 1.312 51 W CA -0.374 56.976 57.345 0.008 0.000 1.606 51 W CB -0.858 28.590 29.460 -0.020 0.000 1.118 51 W HN -0.183 nan 8.180 nan 0.000 0.675 52 I N 1.656 122.069 120.570 -0.261 0.000 3.265 52 I HA 0.026 4.196 4.170 0.000 0.000 0.282 52 I C 2.137 178.360 176.117 0.176 0.000 1.207 52 I CA 1.011 62.233 61.300 -0.130 0.000 1.449 52 I CB -0.166 37.647 38.000 -0.312 0.000 1.121 52 I HN -0.201 nan 8.210 nan 0.000 0.442 53 E N 0.190 120.490 120.200 0.166 0.000 2.267 53 E HA -0.229 4.122 4.350 0.000 0.000 0.197 53 E C 1.643 178.392 176.600 0.248 0.000 0.998 53 E CA 0.875 57.416 56.400 0.235 0.000 0.830 53 E CB 0.022 29.768 29.700 0.077 0.000 0.751 53 E HN 0.521 nan 8.360 nan 0.000 0.491 54 Q N 0.606 120.512 119.800 0.178 0.000 2.435 54 Q HA -0.015 4.326 4.340 0.000 0.000 0.207 54 Q C 0.106 176.187 176.000 0.135 0.000 0.956 54 Q CA 0.572 56.462 55.803 0.145 0.000 0.917 54 Q CB 0.154 28.966 28.738 0.123 0.000 0.997 54 Q HN 0.317 nan 8.270 nan 0.000 0.497 55 E N 1.205 121.466 120.200 0.102 0.000 2.398 55 E HA 0.227 4.577 4.350 0.000 0.000 0.263 55 E C 0.504 177.184 176.600 0.133 0.000 1.046 55 E CA 0.084 56.460 56.400 -0.038 0.000 0.908 55 E CB 0.571 29.933 29.700 -0.563 0.000 0.963 55 E HN 0.123 nan 8.360 nan 0.000 0.431 56 G N 2.060 110.932 108.800 0.121 0.000 2.553 56 G HA2 0.163 4.124 3.960 0.000 0.000 0.278 56 G HA3 0.163 4.124 3.960 0.000 0.000 0.278 56 G C -1.632 173.440 174.900 0.286 0.000 1.349 56 G CA -0.801 44.420 45.100 0.202 0.000 1.037 56 G HN 0.300 nan 8.290 nan 0.000 0.508 57 P HA 0.001 nan 4.420 nan 0.000 0.220 57 P C 1.448 178.888 177.300 0.234 0.000 1.152 57 P CA 0.855 64.127 63.100 0.288 0.000 0.812 57 P CB 0.294 32.108 31.700 0.191 0.000 0.792 58 E N -0.723 119.583 120.200 0.175 0.000 2.118 58 E HA -0.231 4.119 4.350 0.000 0.000 0.195 58 E C 1.925 178.594 176.600 0.115 0.000 0.992 58 E CA 1.363 57.846 56.400 0.138 0.000 0.804 58 E CB -1.196 28.585 29.700 0.134 0.000 0.741 58 E HN 0.261 nan 8.360 nan 0.000 0.458 59 Y N -1.157 119.119 120.300 -0.040 0.000 2.200 59 Y HA -0.171 4.379 4.550 0.000 0.000 0.290 59 Y C 1.771 177.508 175.900 -0.272 0.000 1.137 59 Y CA 2.074 60.043 58.100 -0.217 0.000 1.163 59 Y CB -0.341 37.883 38.460 -0.394 0.000 0.988 59 Y HN 0.105 nan 8.280 nan 0.000 0.518 60 W N 0.547 121.947 121.300 0.165 0.000 2.407 60 W HA -0.124 4.536 4.660 0.000 0.000 0.305 60 W C 2.146 178.662 176.519 -0.006 0.000 1.196 60 W CA 0.812 58.199 57.345 0.070 0.000 1.311 60 W CB -0.516 29.020 29.460 0.126 0.000 1.135 60 W HN -0.004 nan 8.180 nan 0.000 0.514 61 D N -0.170 120.368 120.400 0.230 0.000 2.133 61 D HA -0.176 4.464 4.640 0.000 0.000 0.195 61 D C 2.332 178.648 176.300 0.027 0.000 0.997 61 D CA 1.942 56.011 54.000 0.115 0.000 0.840 61 D CB -1.136 39.726 40.800 0.103 0.000 0.947 61 D HN 0.222 nan 8.370 nan 0.000 0.452 62 G N 0.526 109.307 108.800 -0.033 0.000 2.402 62 G HA2 -0.215 3.745 3.960 0.000 0.000 0.216 62 G HA3 -0.215 3.745 3.960 0.000 0.000 0.216 62 G C 1.505 176.289 174.900 -0.194 0.000 1.162 62 G CA 0.427 45.459 45.100 -0.114 0.000 0.777 62 G HN 0.136 nan 8.290 nan 0.000 0.539 63 E N 0.482 120.515 120.200 -0.278 0.000 2.216 63 E HA -0.019 4.331 4.350 0.000 0.000 0.192 63 E C 2.719 179.237 176.600 -0.137 0.000 0.988 63 E CA 0.863 57.088 56.400 -0.290 0.000 0.834 63 E CB -0.584 28.877 29.700 -0.398 0.000 0.772 63 E HN 0.329 nan 8.360 nan 0.000 0.479 64 T N 1.225 115.765 114.554 -0.024 0.000 2.668 64 T HA -0.127 4.223 4.350 0.000 0.000 0.262 64 T C 1.960 176.609 174.700 -0.086 0.000 1.045 64 T CA 1.209 63.313 62.100 0.007 0.000 1.152 64 T CB -0.132 68.791 68.868 0.092 0.000 0.864 64 T HN 0.117 nan 8.240 nan 0.000 0.419 65 R N 1.121 121.584 120.500 -0.063 0.000 2.136 65 R HA -0.180 4.160 4.340 0.000 0.000 0.242 65 R C 2.434 178.660 176.300 -0.123 0.000 1.131 65 R CA 1.871 57.925 56.100 -0.076 0.000 0.937 65 R CB -0.162 30.108 30.300 -0.050 0.000 0.863 65 R HN 0.324 nan 8.270 nan 0.000 0.435 66 K N -0.394 119.915 120.400 -0.153 0.000 2.147 66 K HA -0.106 4.214 4.320 0.000 0.000 0.205 66 K C 2.006 178.430 176.600 -0.294 0.000 1.049 66 K CA 1.201 57.379 56.287 -0.182 0.000 0.936 66 K CB -0.142 32.229 32.500 -0.214 0.000 0.722 66 K HN 0.108 nan 8.250 nan 0.000 0.446 67 V N 1.736 121.431 119.914 -0.365 0.000 2.323 67 V HA -0.234 3.886 4.120 0.000 0.000 0.244 67 V C 1.782 177.611 176.094 -0.442 0.000 1.041 67 V CA 1.697 63.725 62.300 -0.454 0.000 1.025 67 V CB -0.158 31.427 31.823 -0.397 0.000 0.656 67 V HN 0.265 nan 8.190 nan 0.000 0.451 68 K N 0.186 120.329 120.400 -0.429 0.000 2.160 68 K HA -0.173 4.147 4.320 0.000 0.000 0.206 68 K C 2.097 178.555 176.600 -0.237 0.000 1.047 68 K CA 1.531 57.607 56.287 -0.352 0.000 0.930 68 K CB -0.395 31.983 32.500 -0.204 0.000 0.720 68 K HN 0.560 nan 8.250 nan 0.000 0.450 69 A N 0.686 123.414 122.820 -0.153 0.000 2.066 69 A HA -0.122 4.198 4.320 0.000 0.000 0.218 69 A C 1.483 179.033 177.584 -0.057 0.000 1.157 69 A CA 1.156 53.144 52.037 -0.083 0.000 0.670 69 A CB -0.422 18.556 19.000 -0.035 0.000 0.804 69 A HN 0.228 nan 8.150 nan 0.000 0.453 70 H N -1.003 117.892 119.070 -0.292 0.000 2.372 70 H HA 0.005 4.561 4.556 0.000 0.000 0.301 70 H C 2.575 177.591 175.328 -0.520 0.000 1.065 70 H CA 1.172 57.021 56.048 -0.332 0.000 1.364 70 H CB -0.468 29.073 29.762 -0.368 0.000 1.406 70 H HN 0.433 nan 8.280 nan 0.000 0.521 71 S N -0.101 115.177 115.700 -0.702 0.000 2.377 71 S HA -0.258 4.212 4.470 0.000 0.000 0.224 71 S C 2.184 176.409 174.600 -0.624 0.000 1.042 71 S CA 1.541 58.950 58.200 -1.319 0.000 1.086 71 S CB -0.149 62.587 63.200 -0.774 0.000 0.995 71 S HN 0.387 nan 8.310 nan 0.000 0.428 72 Q N 0.166 119.769 119.800 -0.329 0.000 2.096 72 Q HA -0.126 4.214 4.340 0.000 0.000 0.208 72 Q C 2.375 178.311 176.000 -0.106 0.000 0.993 72 Q CA 2.139 57.840 55.803 -0.169 0.000 0.862 72 Q CB -1.366 27.299 28.738 -0.121 0.000 0.915 72 Q HN 0.645 nan 8.270 nan 0.000 0.416 73 T N -0.489 114.006 114.554 -0.098 0.000 2.720 73 T HA -0.170 4.180 4.350 0.000 0.000 0.268 73 T C 1.632 176.372 174.700 0.067 0.000 1.037 73 T CA 1.744 63.833 62.100 -0.018 0.000 1.144 73 T CB -0.334 68.516 68.868 -0.030 0.000 0.864 73 T HN 0.382 nan 8.240 nan 0.000 0.444 74 H N 0.520 119.558 119.070 -0.053 0.000 2.395 74 H HA 0.204 4.760 4.556 0.000 0.000 0.299 74 H C 2.473 177.834 175.328 0.055 0.000 1.070 74 H CA 1.126 57.218 56.048 0.073 0.000 1.356 74 H CB -0.008 29.847 29.762 0.156 0.000 1.401 74 H HN 0.106 nan 8.280 nan 0.000 0.524 75 R N -0.389 120.153 120.500 0.070 0.000 2.127 75 R HA -0.097 4.243 4.340 0.000 0.000 0.238 75 R C 1.681 177.982 176.300 0.002 0.000 1.134 75 R CA 1.348 57.467 56.100 0.031 0.000 0.975 75 R CB -0.062 30.228 30.300 -0.016 0.000 0.865 75 R HN 0.195 nan 8.270 nan 0.000 0.447 76 V N 0.286 120.191 119.914 -0.016 0.000 2.878 76 V HA -0.080 4.040 4.120 0.000 0.000 0.250 76 V C 1.117 177.167 176.094 -0.073 0.000 1.075 76 V CA 1.278 63.554 62.300 -0.040 0.000 1.096 76 V CB -0.056 31.746 31.823 -0.036 0.000 0.724 76 V HN 0.264 nan 8.190 nan 0.000 0.467 77 D N 0.442 120.798 120.400 -0.073 0.000 2.224 77 D HA -0.063 4.577 4.640 0.000 0.000 0.205 77 D C 2.083 178.261 176.300 -0.203 0.000 0.965 77 D CA 0.842 54.755 54.000 -0.145 0.000 0.852 77 D CB 0.005 40.737 40.800 -0.114 0.000 0.947 77 D HN 0.325 nan 8.370 nan 0.000 0.494 78 L N 0.596 121.749 121.223 -0.117 0.000 2.046 78 L HA -0.073 4.268 4.340 0.000 0.000 0.208 78 L C 2.503 179.311 176.870 -0.103 0.000 1.077 78 L CA 1.554 56.359 54.840 -0.058 0.000 0.747 78 L CB -0.454 41.637 42.059 0.053 0.000 0.896 78 L HN 0.091 nan 8.230 nan 0.000 0.432 79 G N -1.425 107.309 108.800 -0.109 0.000 2.394 79 G HA2 -0.188 3.773 3.960 0.000 0.000 0.214 79 G HA3 -0.188 3.773 3.960 0.000 0.000 0.214 79 G C 1.497 176.255 174.900 -0.237 0.000 1.176 79 G CA 0.997 46.020 45.100 -0.128 0.000 0.786 79 G HN 0.280 nan 8.290 nan 0.000 0.533 80 T N 1.957 116.340 114.554 -0.285 0.000 2.565 80 T HA -0.212 4.138 4.350 0.000 0.000 0.265 80 T C 2.384 176.665 174.700 -0.697 0.000 1.082 80 T CA 1.591 63.418 62.100 -0.455 0.000 1.173 80 T CB -0.462 68.189 68.868 -0.363 0.000 0.864 80 T HN 0.156 nan 8.240 nan 0.000 0.425 81 L N 0.243 121.119 121.223 -0.579 0.000 2.141 81 L HA -0.001 4.339 4.340 0.000 0.000 0.209 81 L C 2.882 179.518 176.870 -0.390 0.000 1.094 81 L CA 1.027 55.505 54.840 -0.603 0.000 0.763 81 L CB -0.548 40.892 42.059 -1.032 0.000 0.908 81 L HN 0.144 nan 8.230 nan 0.000 0.437 82 R N 0.446 120.774 120.500 -0.287 0.000 2.170 82 R HA -0.160 4.180 4.340 0.000 0.000 0.242 82 R C 2.134 178.359 176.300 -0.126 0.000 1.145 82 R CA 1.316 57.342 56.100 -0.124 0.000 0.984 82 R CB -0.309 29.951 30.300 -0.067 0.000 0.869 82 R HN 0.463 nan 8.270 nan 0.000 0.455 83 G N -0.488 108.149 108.800 -0.271 0.000 2.404 83 G HA2 -0.240 3.721 3.960 0.000 0.000 0.214 83 G HA3 -0.240 3.721 3.960 0.000 0.000 0.214 83 G C 0.895 175.687 174.900 -0.181 0.000 1.189 83 G CA 0.331 45.272 45.100 -0.265 0.000 0.789 83 G HN 0.253 nan 8.290 nan 0.000 0.533 84 Y N 0.255 120.438 120.300 -0.196 0.000 2.165 84 Y HA -0.086 4.464 4.550 0.000 0.000 0.286 84 Y C 2.317 178.025 175.900 -0.320 0.000 1.155 84 Y CA 0.619 58.525 58.100 -0.322 0.000 1.164 84 Y CB -0.871 37.269 38.460 -0.534 0.000 0.978 84 Y HN 0.304 nan 8.280 nan 0.000 0.513 85 Y N -0.469 119.911 120.300 0.133 0.000 2.471 85 Y HA 0.111 4.661 4.550 0.000 0.000 0.286 85 Y C 0.427 176.363 175.900 0.061 0.000 1.188 85 Y CA -0.241 57.919 58.100 0.101 0.000 1.286 85 Y CB -0.989 37.546 38.460 0.125 0.000 1.072 85 Y HN 0.110 nan 8.280 nan 0.000 0.517 86 N N 1.121 119.901 118.700 0.133 0.000 2.738 86 N HA -0.228 4.512 4.740 0.000 0.000 0.249 86 N C -0.739 174.828 175.510 0.095 0.000 1.047 86 N CA 0.433 53.533 53.050 0.083 0.000 0.707 86 N CB -0.819 37.709 38.487 0.069 0.000 0.937 86 N HN 0.486 nan 8.380 nan 0.000 0.545 87 Q N -0.166 119.693 119.800 0.099 0.000 2.230 87 Q HA 0.464 4.804 4.340 0.000 0.000 0.253 87 Q C -0.015 176.047 176.000 0.103 0.000 0.919 87 Q CA -0.621 55.245 55.803 0.105 0.000 0.908 87 Q CB 1.324 30.110 28.738 0.079 0.000 1.245 87 Q HN 0.221 nan 8.270 nan 0.000 0.437 88 S N 1.279 117.055 115.700 0.127 0.000 2.550 88 S HA -0.097 4.373 4.470 0.000 0.000 0.285 88 S C 0.791 175.461 174.600 0.118 0.000 1.326 88 S CA 0.177 58.440 58.200 0.105 0.000 1.037 88 S CB 0.308 63.564 63.200 0.094 0.000 0.838 88 S HN 0.565 nan 8.310 nan 0.000 0.519 89 E N 1.169 121.414 120.200 0.076 0.000 2.482 89 E HA -0.050 4.300 4.350 0.000 0.000 0.196 89 E C 1.721 178.363 176.600 0.070 0.000 1.047 89 E CA 0.615 57.056 56.400 0.069 0.000 0.869 89 E CB -0.013 29.711 29.700 0.040 0.000 0.836 89 E HN 0.644 nan 8.360 nan 0.000 0.520 90 A N 1.385 124.243 122.820 0.064 0.000 1.997 90 A HA 0.180 4.500 4.320 0.000 0.000 0.212 90 A C 1.462 179.056 177.584 0.017 0.000 1.178 90 A CA 0.595 52.655 52.037 0.037 0.000 0.698 90 A CB -0.037 18.978 19.000 0.025 0.000 0.842 90 A HN 0.202 nan 8.150 nan 0.000 0.458 91 G N -0.271 108.537 108.800 0.014 0.000 2.476 91 G HA2 0.413 4.373 3.960 0.000 0.000 0.269 91 G HA3 0.413 4.373 3.960 0.000 0.000 0.269 91 G C 0.013 174.768 174.900 -0.243 0.000 1.195 91 G CA 0.329 45.355 45.100 -0.123 0.000 0.843 91 G HN 0.241 nan 8.290 nan 0.000 0.545 92 S N 0.151 115.673 115.700 -0.297 0.000 2.580 92 S HA 0.480 4.950 4.470 0.000 0.000 0.274 92 S C -0.387 173.917 174.600 -0.495 0.000 1.329 92 S CA -0.363 57.692 58.200 -0.242 0.000 1.036 92 S CB 0.242 63.370 63.200 -0.120 0.000 0.919 92 S HN 0.634 nan 8.310 nan 0.000 0.515 93 H N 0.254 119.335 119.070 0.019 0.000 2.961 93 H HA 0.459 5.015 4.556 0.000 0.000 0.371 93 H C -0.883 174.456 175.328 0.019 0.000 1.190 93 H CA -0.778 55.253 56.048 -0.028 0.000 1.138 93 H CB 2.066 31.842 29.762 0.024 0.000 1.816 93 H HN 0.544 nan 8.280 nan 0.000 0.551 94 T N 1.879 116.480 114.554 0.079 0.000 2.841 94 T HA 0.559 4.909 4.350 0.000 0.000 0.283 94 T C -0.835 173.971 174.700 0.176 0.000 1.000 94 T CA -0.779 61.385 62.100 0.106 0.000 0.977 94 T CB 1.310 70.204 68.868 0.044 0.000 0.979 94 T HN 0.243 nan 8.240 nan 0.000 0.446 95 V N 2.931 123.011 119.914 0.276 0.000 2.638 95 V HA 0.540 4.660 4.120 0.000 0.000 0.306 95 V C -0.703 175.622 176.094 0.384 0.000 1.052 95 V CA -0.940 61.560 62.300 0.334 0.000 0.885 95 V CB 1.918 33.866 31.823 0.208 0.000 0.999 95 V HN 0.858 nan 8.190 nan 0.000 0.424 96 Q N 2.989 122.956 119.800 0.278 0.000 2.375 96 Q HA 0.715 5.056 4.340 0.000 0.000 0.271 96 Q C -0.882 175.158 176.000 0.067 0.000 1.074 96 Q CA -0.750 55.178 55.803 0.207 0.000 0.808 96 Q CB 3.403 32.240 28.738 0.165 0.000 1.327 96 Q HN 0.660 nan 8.270 nan 0.000 0.441 97 R N 2.287 122.830 120.500 0.071 0.000 2.621 97 R HA 0.612 4.952 4.340 0.000 0.000 0.284 97 R C -1.710 174.636 176.300 0.077 0.000 0.998 97 R CA -0.574 55.517 56.100 -0.015 0.000 0.895 97 R CB 1.715 31.995 30.300 -0.033 0.000 1.195 97 R HN 0.604 nan 8.270 nan 0.000 0.450 98 M N 4.830 124.409 119.600 -0.034 0.000 2.446 98 M HA 0.386 4.866 4.480 0.000 0.000 0.294 98 M C -2.110 174.178 176.300 -0.019 0.000 1.158 98 M CA -0.642 54.504 55.300 -0.256 0.000 0.899 98 M CB 2.046 34.414 32.600 -0.387 0.000 1.687 98 M HN 0.707 nan 8.290 nan 0.000 0.455 99 Y N 1.038 121.336 120.300 -0.004 0.000 2.592 99 Y HA 0.870 5.420 4.550 0.000 0.000 0.334 99 Y C -0.752 175.290 175.900 0.237 0.000 1.136 99 Y CA -0.475 57.744 58.100 0.198 0.000 1.042 99 Y CB 1.006 39.694 38.460 0.379 0.000 1.325 99 Y HN 0.955 nan 8.280 nan 0.000 0.457 100 G N -0.328 108.785 108.800 0.521 0.000 2.320 100 G HA2 0.497 4.457 3.960 0.000 0.000 0.296 100 G HA3 0.497 4.457 3.960 0.000 0.000 0.296 100 G C -1.586 173.565 174.900 0.419 0.000 1.306 100 G CA -0.426 44.927 45.100 0.421 0.000 0.836 100 G HN 1.594 nan 8.290 nan 0.000 0.517 101 c N -0.371 118.414 118.600 0.309 0.000 2.707 101 c HA 0.967 5.537 4.570 0.000 0.000 0.313 101 c C -1.056 173.133 174.090 0.165 0.000 1.209 101 c CA -1.142 55.351 56.329 0.274 0.000 1.635 101 c CB 1.735 44.404 42.510 0.266 0.000 2.206 101 c HN 0.806 nan 8.230 nan 0.000 0.485 102 D N 0.952 121.398 120.400 0.078 0.000 2.527 102 D HA 0.662 5.302 4.640 0.000 0.000 0.233 102 D C -0.375 175.881 176.300 -0.073 0.000 1.063 102 D CA -0.184 53.826 54.000 0.017 0.000 0.880 102 D CB 2.053 42.876 40.800 0.039 0.000 1.457 102 D HN 0.962 nan 8.370 nan 0.000 0.475 103 V N -2.572 117.332 119.914 -0.016 0.000 3.102 103 V HA 0.938 5.058 4.120 0.000 0.000 0.312 103 V C 0.366 176.493 176.094 0.055 0.000 1.135 103 V CA -0.619 61.686 62.300 0.009 0.000 1.022 103 V CB 1.547 33.391 31.823 0.035 0.000 1.056 103 V HN 0.622 nan 8.190 nan 0.000 0.436 104 G N 0.683 109.540 108.800 0.095 0.000 2.531 104 G HA2 0.417 4.377 3.960 0.000 0.000 0.253 104 G HA3 0.417 4.377 3.960 0.000 0.000 0.253 104 G C 0.727 175.765 174.900 0.231 0.000 1.439 104 G CA 0.227 45.394 45.100 0.113 0.000 1.056 104 G HN 0.956 nan 8.290 nan 0.000 0.555 105 S N 0.420 116.229 115.700 0.182 0.000 2.406 105 S HA -0.083 4.388 4.470 0.000 0.000 0.228 105 S C 1.976 176.710 174.600 0.223 0.000 1.020 105 S CA 1.514 59.845 58.200 0.219 0.000 0.965 105 S CB -0.206 63.056 63.200 0.104 0.000 0.798 105 S HN 0.745 nan 8.310 nan 0.000 0.488 106 D N -0.898 119.602 120.400 0.167 0.000 2.312 106 D HA -0.150 4.491 4.640 0.000 0.000 0.211 106 D C 0.068 176.513 176.300 0.242 0.000 0.964 106 D CA 0.348 54.412 54.000 0.107 0.000 0.877 106 D CB -0.339 40.510 40.800 0.081 0.000 0.924 106 D HN 0.434 nan 8.370 nan 0.000 0.515 107 W N 0.088 121.414 121.300 0.042 0.000 1.814 107 W HA -0.191 4.469 4.660 0.000 0.000 0.259 107 W C -0.138 176.406 176.519 0.042 0.000 1.042 107 W CA -0.647 56.718 57.345 0.034 0.000 0.450 107 W CB -2.257 27.195 29.460 -0.012 0.000 2.061 107 W HN 0.013 nan 8.180 nan 0.000 1.213 108 R N 0.226 120.870 120.500 0.240 0.000 2.500 108 R HA 0.434 4.774 4.340 0.000 0.000 0.275 108 R C 0.504 176.913 176.300 0.182 0.000 1.051 108 R CA -0.894 55.319 56.100 0.188 0.000 1.088 108 R CB 0.337 30.727 30.300 0.150 0.000 1.063 108 R HN -0.138 nan 8.270 nan 0.000 0.511 109 F N 1.986 121.968 119.950 0.054 0.000 2.629 109 F HA -0.143 4.384 4.527 0.000 0.000 0.369 109 F C 0.210 176.037 175.800 0.045 0.000 1.125 109 F CA 0.464 58.489 58.000 0.042 0.000 1.330 109 F CB 0.437 39.452 39.000 0.026 0.000 1.071 109 F HN 0.334 nan 8.300 nan 0.000 0.595 110 L N 4.414 125.101 121.223 -0.893 0.000 2.675 110 L HA 0.431 4.771 4.340 0.000 0.000 0.178 110 L C 0.266 176.550 176.870 -0.977 0.000 1.135 110 L CA 0.595 55.032 54.840 -0.671 0.000 0.855 110 L CB -0.418 41.462 42.059 -0.299 0.000 1.235 110 L HN 0.741 nan 8.230 nan 0.000 0.499 111 R N -1.610 118.290 120.500 -1.001 0.000 2.766 111 R HA 0.602 4.942 4.340 0.000 0.000 0.270 111 R C -1.477 174.699 176.300 -0.207 0.000 1.035 111 R CA -0.366 55.404 56.100 -0.549 0.000 0.911 111 R CB 1.497 31.615 30.300 -0.303 0.000 1.243 111 R HN 0.134 nan 8.270 nan 0.000 0.460 112 G N 0.824 109.645 108.800 0.035 0.000 2.620 112 G HA2 0.628 4.588 3.960 0.000 0.000 0.301 112 G HA3 0.628 4.588 3.960 0.000 0.000 0.301 112 G C -2.058 172.895 174.900 0.089 0.000 1.347 112 G CA -0.376 44.871 45.100 0.245 0.000 0.971 112 G HN 0.292 nan 8.290 nan 0.000 0.488 113 Y N -0.493 119.938 120.300 0.219 0.000 2.499 113 Y HA 0.693 5.243 4.550 0.000 0.000 0.347 113 Y C -0.145 175.973 175.900 0.363 0.000 0.987 113 Y CA -1.278 56.959 58.100 0.228 0.000 1.044 113 Y CB 2.665 41.225 38.460 0.165 0.000 1.245 113 Y HN 0.781 nan 8.280 nan 0.000 0.461 114 H N 1.107 120.427 119.070 0.416 0.000 3.277 114 H HA 0.437 4.993 4.556 0.000 0.000 0.329 114 H C -1.628 173.982 175.328 0.470 0.000 1.034 114 H CA -0.385 55.938 56.048 0.457 0.000 1.530 114 H CB 0.855 30.851 29.762 0.391 0.000 1.837 114 H HN 0.728 nan 8.280 nan 0.000 0.493 115 Q N 3.847 123.785 119.800 0.230 0.000 2.345 115 Q HA 0.320 4.660 4.340 0.000 0.000 0.268 115 Q C -1.489 174.658 176.000 0.245 0.000 1.054 115 Q CA -1.104 54.883 55.803 0.307 0.000 0.835 115 Q CB 3.275 32.171 28.738 0.263 0.000 1.339 115 Q HN 0.601 nan 8.270 nan 0.000 0.447 116 Y N -0.204 120.274 120.300 0.298 0.000 2.457 116 Y HA 0.656 5.206 4.550 0.000 0.000 0.343 116 Y C -1.153 174.943 175.900 0.326 0.000 0.994 116 Y CA -0.595 57.696 58.100 0.319 0.000 1.031 116 Y CB 2.116 40.821 38.460 0.408 0.000 1.246 116 Y HN 0.738 nan 8.280 nan 0.000 0.449 117 A N 3.478 126.595 122.820 0.495 0.000 2.539 117 A HA 0.669 4.989 4.320 0.000 0.000 0.296 117 A C -2.630 175.208 177.584 0.423 0.000 1.073 117 A CA -0.581 51.711 52.037 0.423 0.000 0.700 117 A CB 1.336 20.501 19.000 0.274 0.000 1.296 117 A HN 0.634 nan 8.150 nan 0.000 0.405 118 Y N 1.203 121.619 120.300 0.195 0.000 2.338 118 Y HA 0.455 5.006 4.550 0.000 0.000 0.333 118 Y C -0.339 175.596 175.900 0.058 0.000 0.968 118 Y CA -0.861 57.288 58.100 0.082 0.000 1.123 118 Y CB 1.193 39.629 38.460 -0.040 0.000 1.165 118 Y HN 0.879 nan 8.280 nan 0.000 0.452 119 D N 4.366 124.587 120.400 -0.297 0.000 2.772 119 D HA -0.193 4.447 4.640 0.000 0.000 0.233 119 D C 1.242 177.490 176.300 -0.086 0.000 1.143 119 D CA 1.982 55.826 54.000 -0.259 0.000 0.700 119 D CB -1.187 39.361 40.800 -0.421 0.000 1.076 119 D HN 1.247 nan 8.370 nan 0.000 0.430 120 G N -0.977 107.824 108.800 0.002 0.000 2.336 120 G HA2 -0.372 3.588 3.960 0.000 0.000 0.233 120 G HA3 -0.372 3.588 3.960 0.000 0.000 0.233 120 G C 0.422 175.358 174.900 0.060 0.000 1.053 120 G CA 0.555 45.676 45.100 0.034 0.000 0.625 120 G HN 0.488 nan 8.290 nan 0.000 0.511 121 K N 1.370 121.803 120.400 0.055 0.000 2.237 121 K HA 0.364 4.684 4.320 0.000 0.000 0.270 121 K C -0.322 176.378 176.600 0.166 0.000 1.015 121 K CA -0.585 55.755 56.287 0.088 0.000 0.949 121 K CB 0.701 33.236 32.500 0.059 0.000 0.976 121 K HN 0.179 nan 8.250 nan 0.000 0.472 122 D N 0.951 121.452 120.400 0.168 0.000 2.414 122 D HA -0.057 4.583 4.640 0.000 0.000 0.242 122 D C -0.121 176.352 176.300 0.288 0.000 1.129 122 D CA 0.556 54.688 54.000 0.220 0.000 0.885 122 D CB 0.617 41.516 40.800 0.165 0.000 1.198 122 D HN 0.456 nan 8.370 nan 0.000 0.437 123 Y N 3.100 123.521 120.300 0.202 0.000 2.808 123 Y HA 0.402 4.952 4.550 0.000 0.000 0.244 123 Y C 0.117 176.085 175.900 0.114 0.000 1.033 123 Y CA 0.038 58.242 58.100 0.174 0.000 1.415 123 Y CB 0.623 39.214 38.460 0.217 0.000 1.420 123 Y HN 0.407 nan 8.280 nan 0.000 0.484 124 I N 0.757 121.476 120.570 0.248 0.000 2.775 124 I HA 0.639 4.809 4.170 0.000 0.000 0.295 124 I C -1.895 174.489 176.117 0.445 0.000 1.287 124 I CA -0.878 60.522 61.300 0.167 0.000 1.029 124 I CB 1.955 39.905 38.000 -0.084 0.000 1.282 124 I HN 0.192 nan 8.210 nan 0.000 0.426 125 A N 6.118 129.226 122.820 0.480 0.000 2.515 125 A HA 0.670 4.990 4.320 0.000 0.000 0.298 125 A C -1.709 176.242 177.584 0.611 0.000 1.059 125 A CA -0.572 51.808 52.037 0.572 0.000 0.698 125 A CB 1.670 20.894 19.000 0.373 0.000 1.289 125 A HN 0.604 nan 8.150 nan 0.000 0.404 126 L N 1.569 123.099 121.223 0.510 0.000 2.462 126 L HA 0.218 4.558 4.340 0.000 0.000 0.272 126 L C 0.713 177.572 176.870 -0.017 0.000 1.166 126 L CA 0.676 55.490 54.840 -0.043 0.000 0.880 126 L CB -0.268 41.697 42.059 -0.157 0.000 1.142 126 L HN 0.748 nan 8.230 nan 0.000 0.473 127 K N 2.846 123.181 120.400 -0.107 0.000 2.234 127 K HA -0.015 4.305 4.320 0.000 0.000 0.251 127 K C 1.048 177.596 176.600 -0.088 0.000 1.011 127 K CA 0.150 56.402 56.287 -0.058 0.000 0.889 127 K CB 0.403 32.870 32.500 -0.055 0.000 1.011 127 K HN 0.696 nan 8.250 nan 0.000 0.505 128 E N 0.930 121.090 120.200 -0.066 0.000 2.204 128 E HA -0.190 4.160 4.350 0.000 0.000 0.194 128 E C 0.784 177.344 176.600 -0.066 0.000 0.989 128 E CA 1.451 57.800 56.400 -0.085 0.000 0.824 128 E CB 0.141 29.795 29.700 -0.077 0.000 0.756 128 E HN 0.579 nan 8.360 nan 0.000 0.477 129 D N -0.118 120.247 120.400 -0.059 0.000 2.310 129 D HA -0.170 4.470 4.640 0.000 0.000 0.212 129 D C 1.015 177.282 176.300 -0.056 0.000 0.965 129 D CA 0.427 54.401 54.000 -0.043 0.000 0.879 129 D CB -0.316 40.458 40.800 -0.043 0.000 0.921 129 D HN 0.282 nan 8.370 nan 0.000 0.510 130 L N -1.659 119.502 121.223 -0.103 0.000 3.938 130 L HA -0.255 4.085 4.340 0.000 0.000 0.405 130 L C 1.012 177.766 176.870 -0.193 0.000 1.202 130 L CA 0.294 55.050 54.840 -0.141 0.000 0.920 130 L CB -1.569 40.459 42.059 -0.051 0.000 2.054 130 L HN 0.156 nan 8.230 nan 0.000 0.815 131 R N -1.250 119.118 120.500 -0.221 0.000 2.576 131 R HA 0.225 4.565 4.340 0.000 0.000 0.237 131 R C 0.809 176.956 176.300 -0.254 0.000 0.917 131 R CA 0.791 56.779 56.100 -0.186 0.000 1.002 131 R CB 1.064 31.306 30.300 -0.095 0.000 1.428 131 R HN 0.502 nan 8.270 nan 0.000 0.603 132 S N -1.247 114.242 115.700 -0.352 0.000 2.851 132 S HA 0.596 5.066 4.470 0.000 0.000 0.313 132 S C -1.547 172.757 174.600 -0.494 0.000 1.163 132 S CA -0.891 57.129 58.200 -0.301 0.000 0.850 132 S CB 1.375 64.528 63.200 -0.079 0.000 1.245 132 S HN 0.192 nan 8.310 nan 0.000 0.558 133 W N 0.114 121.441 121.300 0.045 0.000 3.022 133 W HA 0.554 5.214 4.660 0.000 0.000 0.335 133 W C -1.004 175.525 176.519 0.017 0.000 1.133 133 W CA -0.562 56.816 57.345 0.055 0.000 1.219 133 W CB 2.186 31.682 29.460 0.059 0.000 1.409 133 W HN 0.612 nan 8.180 nan 0.000 0.507 134 T N 2.421 117.145 114.554 0.284 0.000 2.744 134 T HA 0.610 4.960 4.350 0.000 0.000 0.291 134 T C -0.119 174.641 174.700 0.099 0.000 0.957 134 T CA -0.450 61.740 62.100 0.150 0.000 1.002 134 T CB 0.945 69.888 68.868 0.124 0.000 0.919 134 T HN 0.486 nan 8.240 nan 0.000 0.468 135 A N 2.350 125.163 122.820 -0.012 0.000 2.249 135 A HA 0.721 5.041 4.320 0.000 0.000 0.314 135 A C 1.391 178.904 177.584 -0.119 0.000 1.290 135 A CA -0.616 51.332 52.037 -0.148 0.000 0.893 135 A CB 0.332 19.182 19.000 -0.250 0.000 1.165 135 A HN 0.968 nan 8.150 nan 0.000 0.530 136 A N 2.488 125.235 122.820 -0.122 0.000 1.902 136 A HA 0.103 4.423 4.320 0.000 0.000 0.217 136 A C 0.929 178.486 177.584 -0.046 0.000 1.181 136 A CA 1.947 53.958 52.037 -0.043 0.000 0.623 136 A CB -0.356 18.655 19.000 0.017 0.000 0.818 136 A HN 0.887 nan 8.150 nan 0.000 0.443 137 D N -4.271 116.069 120.400 -0.100 0.000 2.714 137 D HA 0.341 4.981 4.640 0.000 0.000 0.278 137 D C 0.595 176.819 176.300 -0.127 0.000 1.102 137 D CA -0.525 53.442 54.000 -0.055 0.000 1.108 137 D CB 0.154 40.984 40.800 0.051 0.000 1.444 137 D HN -0.095 nan 8.370 nan 0.000 0.568 138 M N 0.851 120.398 119.600 -0.089 0.000 2.144 138 M HA -0.043 4.437 4.480 0.000 0.000 0.260 138 M C 1.747 177.906 176.300 -0.236 0.000 1.067 138 M CA 2.506 57.728 55.300 -0.131 0.000 1.095 138 M CB -1.098 31.453 32.600 -0.083 0.000 1.365 138 M HN 0.585 nan 8.290 nan 0.000 0.406 139 A N -0.644 122.019 122.820 -0.261 0.000 1.902 139 A HA 0.098 4.418 4.320 0.000 0.000 0.217 139 A C 2.236 179.478 177.584 -0.570 0.000 1.181 139 A CA 1.917 53.686 52.037 -0.446 0.000 0.623 139 A CB -1.269 17.448 19.000 -0.471 0.000 0.818 139 A HN 0.658 nan 8.150 nan 0.000 0.443 140 A N -1.085 121.356 122.820 -0.631 0.000 2.251 140 A HA 0.083 4.403 4.320 0.000 0.000 0.209 140 A C 1.860 179.059 177.584 -0.642 0.000 1.187 140 A CA 0.776 52.276 52.037 -0.894 0.000 0.823 140 A CB -0.336 17.800 19.000 -1.441 0.000 0.846 140 A HN 0.649 nan 8.150 nan 0.000 0.486 141 Q N -0.764 118.733 119.800 -0.505 0.000 2.119 141 Q HA -0.118 4.222 4.340 0.000 0.000 0.201 141 Q C 1.864 177.503 176.000 -0.602 0.000 0.972 141 Q CA 1.814 57.302 55.803 -0.524 0.000 0.847 141 Q CB -0.338 28.201 28.738 -0.332 0.000 0.903 141 Q HN 0.610 nan 8.270 nan 0.000 0.433 142 T N 0.488 114.772 114.554 -0.450 0.000 2.720 142 T HA -0.143 4.207 4.350 0.000 0.000 0.268 142 T C 1.904 176.355 174.700 -0.416 0.000 1.037 142 T CA 1.759 63.642 62.100 -0.361 0.000 1.144 142 T CB -0.345 68.240 68.868 -0.471 0.000 0.864 142 T HN 0.365 nan 8.240 nan 0.000 0.444 143 T N 1.674 115.890 114.554 -0.564 0.000 2.746 143 T HA -0.076 4.274 4.350 0.000 0.000 0.267 143 T C 1.947 176.169 174.700 -0.797 0.000 1.039 143 T CA 1.206 62.855 62.100 -0.752 0.000 1.142 143 T CB -0.144 68.210 68.868 -0.857 0.000 0.866 143 T HN 0.414 nan 8.240 nan 0.000 0.444 144 K N 0.299 120.292 120.400 -0.678 0.000 2.026 144 K HA -0.187 4.133 4.320 0.000 0.000 0.208 144 K C 2.249 178.663 176.600 -0.310 0.000 1.048 144 K CA 1.383 57.341 56.287 -0.548 0.000 0.929 144 K CB -0.187 32.050 32.500 -0.439 0.000 0.713 144 K HN 0.395 nan 8.250 nan 0.000 0.439 145 H N 0.597 119.567 119.070 -0.167 0.000 2.421 145 H HA -0.095 4.461 4.556 0.000 0.000 0.298 145 H C 2.020 177.305 175.328 -0.072 0.000 1.087 145 H CA 1.279 57.273 56.048 -0.091 0.000 1.330 145 H CB -0.015 29.689 29.762 -0.097 0.000 1.388 145 H HN 0.293 nan 8.280 nan 0.000 0.526 146 K N -0.036 120.354 120.400 -0.017 0.000 2.062 146 K HA -0.124 4.196 4.320 0.000 0.000 0.205 146 K C 1.842 178.516 176.600 0.122 0.000 1.051 146 K CA 0.766 57.058 56.287 0.008 0.000 0.941 146 K CB 0.038 32.496 32.500 -0.070 0.000 0.719 146 K HN 0.137 nan 8.250 nan 0.000 0.440 147 W N 1.974 123.150 121.300 -0.206 0.000 2.453 147 W HA 0.034 4.694 4.660 0.000 0.000 0.289 147 W C 1.832 178.322 176.519 -0.048 0.000 1.215 147 W CA 0.442 57.652 57.345 -0.224 0.000 1.297 147 W CB -0.514 28.598 29.460 -0.580 0.000 1.113 147 W HN 0.224 nan 8.180 nan 0.000 0.551 148 E N -0.111 120.218 120.200 0.216 0.000 2.085 148 E HA -0.190 4.160 4.350 0.000 0.000 0.194 148 E C 2.277 178.874 176.600 -0.005 0.000 0.994 148 E CA 1.691 58.216 56.400 0.208 0.000 0.801 148 E CB -0.317 29.502 29.700 0.198 0.000 0.743 148 E HN 0.123 nan 8.360 nan 0.000 0.453 149 A N 1.062 123.878 122.820 -0.007 0.000 1.897 149 A HA 0.049 4.369 4.320 0.000 0.000 0.215 149 A C 2.191 179.708 177.584 -0.111 0.000 1.181 149 A CA 1.269 53.255 52.037 -0.084 0.000 0.620 149 A CB -0.254 18.744 19.000 -0.004 0.000 0.821 149 A HN 0.252 nan 8.150 nan 0.000 0.443 150 A N -1.434 121.391 122.820 0.008 0.000 2.276 150 A HA 0.199 4.519 4.320 0.000 0.000 0.212 150 A C 0.585 178.249 177.584 0.132 0.000 1.230 150 A CA 0.419 52.504 52.037 0.081 0.000 0.844 150 A CB -0.891 18.154 19.000 0.075 0.000 0.860 150 A HN 0.615 nan 8.150 nan 0.000 0.486 151 H N -2.218 116.890 119.070 0.064 0.000 2.776 151 H HA -0.160 4.396 4.556 0.000 0.000 0.300 151 H C 1.285 176.627 175.328 0.025 0.000 1.161 151 H CA 0.610 56.690 56.048 0.053 0.000 1.147 151 H CB -2.045 27.729 29.762 0.021 0.000 1.366 151 H HN 0.353 nan 8.280 nan 0.000 0.397 152 V N 0.212 120.171 119.914 0.076 0.000 2.287 152 V HA -0.321 3.800 4.120 0.000 0.000 0.248 152 V C 2.754 178.884 176.094 0.060 0.000 1.053 152 V CA 2.209 64.469 62.300 -0.068 0.000 1.027 152 V CB -0.796 30.773 31.823 -0.423 0.000 0.646 152 V HN 0.697 nan 8.190 nan 0.000 0.447 153 A N -0.064 122.915 122.820 0.265 0.000 1.892 153 A HA -0.304 4.016 4.320 0.000 0.000 0.218 153 A C 2.117 179.683 177.584 -0.030 0.000 1.188 153 A CA 2.323 54.390 52.037 0.051 0.000 0.631 153 A CB -0.589 18.360 19.000 -0.084 0.000 0.822 153 A HN 0.558 nan 8.150 nan 0.000 0.447 154 E N -0.204 120.018 120.200 0.037 0.000 2.110 154 E HA -0.172 4.178 4.350 0.000 0.000 0.193 154 E C 2.230 178.832 176.600 0.003 0.000 0.988 154 E CA 1.608 58.025 56.400 0.028 0.000 0.804 154 E CB -0.284 29.470 29.700 0.091 0.000 0.745 154 E HN 0.796 nan 8.360 nan 0.000 0.458 155 Q N -0.322 119.475 119.800 -0.006 0.000 2.123 155 Q HA 0.007 4.347 4.340 0.000 0.000 0.199 155 Q C 2.149 178.130 176.000 -0.031 0.000 0.966 155 Q CA 0.704 56.490 55.803 -0.028 0.000 0.845 155 Q CB 0.002 28.705 28.738 -0.058 0.000 0.907 155 Q HN 0.259 nan 8.270 nan 0.000 0.439 156 L N 0.226 121.411 121.223 -0.063 0.000 2.093 156 L HA -0.148 4.192 4.340 0.000 0.000 0.208 156 L C 2.634 179.531 176.870 0.044 0.000 1.085 156 L CA 0.965 55.777 54.840 -0.047 0.000 0.755 156 L CB -0.282 41.697 42.059 -0.134 0.000 0.904 156 L HN 0.181 nan 8.230 nan 0.000 0.435 157 R N 0.183 120.679 120.500 -0.006 0.000 2.091 157 R HA -0.204 4.136 4.340 0.000 0.000 0.238 157 R C 2.267 178.560 176.300 -0.011 0.000 1.136 157 R CA 1.592 57.682 56.100 -0.016 0.000 0.959 157 R CB -0.223 30.046 30.300 -0.051 0.000 0.856 157 R HN 0.358 nan 8.270 nan 0.000 0.437 158 A N -0.055 122.771 122.820 0.010 0.000 1.898 158 A HA -0.211 4.109 4.320 0.000 0.000 0.216 158 A C 1.985 179.604 177.584 0.058 0.000 1.181 158 A CA 1.274 53.316 52.037 0.008 0.000 0.620 158 A CB -0.822 18.189 19.000 0.019 0.000 0.819 158 A HN 0.621 nan 8.150 nan 0.000 0.442 159 Y N 0.674 120.978 120.300 0.007 0.000 2.145 159 Y HA -0.171 4.380 4.550 0.000 0.000 0.286 159 Y C 1.883 177.847 175.900 0.106 0.000 1.145 159 Y CA 1.960 60.099 58.100 0.064 0.000 1.148 159 Y CB -0.372 38.125 38.460 0.062 0.000 0.981 159 Y HN 0.198 nan 8.280 nan 0.000 0.507 160 L N 0.057 121.305 121.223 0.041 0.000 2.131 160 L HA -0.186 4.154 4.340 0.000 0.000 0.210 160 L C 2.105 178.970 176.870 -0.009 0.000 1.092 160 L CA 1.753 56.617 54.840 0.040 0.000 0.759 160 L CB -0.450 41.748 42.059 0.231 0.000 0.903 160 L HN 0.312 nan 8.230 nan 0.000 0.435 161 E N -0.818 119.244 120.200 -0.230 0.000 2.318 161 E HA -0.001 4.349 4.350 0.000 0.000 0.193 161 E C 1.812 178.240 176.600 -0.286 0.000 0.998 161 E CA 0.614 56.657 56.400 -0.596 0.000 0.859 161 E CB 0.206 29.500 29.700 -0.677 0.000 0.812 161 E HN 0.517 nan 8.360 nan 0.000 0.492 162 G N 0.628 109.337 108.800 -0.151 0.000 2.472 162 G HA2 -0.121 3.839 3.960 0.000 0.000 0.199 162 G HA3 -0.121 3.839 3.960 0.000 0.000 0.199 162 G C 1.618 176.500 174.900 -0.029 0.000 1.547 162 G CA 0.567 45.623 45.100 -0.075 0.000 0.701 162 G HN 0.230 nan 8.290 nan 0.000 0.623 163 T N -0.829 113.730 114.554 0.009 0.000 2.803 163 T HA -0.208 4.142 4.350 0.000 0.000 0.269 163 T C 2.312 177.090 174.700 0.130 0.000 1.052 163 T CA 1.605 63.792 62.100 0.145 0.000 1.136 163 T CB -0.958 68.112 68.868 0.336 0.000 0.864 163 T HN 0.284 nan 8.240 nan 0.000 0.467 164 c N 1.955 120.407 118.600 -0.246 0.000 2.442 164 c HA -0.031 4.540 4.570 0.000 0.000 0.279 164 c C 2.972 177.091 174.090 0.049 0.000 1.237 164 c CA 0.933 57.135 56.329 -0.211 0.000 1.722 164 c CB -1.363 40.881 42.510 -0.444 0.000 2.056 164 c HN 0.602 nan 8.230 nan 0.000 0.469 165 V N 0.086 120.025 119.914 0.041 0.000 2.332 165 V HA -0.212 3.909 4.120 0.000 0.000 0.248 165 V C 2.158 178.245 176.094 -0.012 0.000 1.055 165 V CA 2.622 64.956 62.300 0.055 0.000 1.038 165 V CB -1.296 30.602 31.823 0.124 0.000 0.651 165 V HN 0.652 nan 8.190 nan 0.000 0.450 166 E N -0.365 119.818 120.200 -0.029 0.000 2.110 166 E HA -0.185 4.165 4.350 0.000 0.000 0.193 166 E C 1.821 178.263 176.600 -0.263 0.000 0.988 166 E CA 1.999 58.315 56.400 -0.140 0.000 0.804 166 E CB -0.294 29.302 29.700 -0.175 0.000 0.745 166 E HN 0.815 nan 8.360 nan 0.000 0.458 167 W N 0.309 121.500 121.300 -0.181 0.000 2.418 167 W HA -0.050 4.610 4.660 0.000 0.000 0.292 167 W C 2.092 178.207 176.519 -0.674 0.000 1.213 167 W CA -0.012 57.097 57.345 -0.393 0.000 1.283 167 W CB -0.228 29.124 29.460 -0.180 0.000 1.119 167 W HN 0.116 nan 8.180 nan 0.000 0.542 168 L N 1.035 122.189 121.223 -0.115 0.000 2.042 168 L HA -0.145 4.195 4.340 0.000 0.000 0.210 168 L C 2.258 178.902 176.870 -0.377 0.000 1.076 168 L CA 1.919 56.669 54.840 -0.149 0.000 0.749 168 L CB -0.665 41.359 42.059 -0.059 0.000 0.893 168 L HN -0.075 nan 8.230 nan 0.000 0.432 169 R N -1.023 119.251 120.500 -0.378 0.000 2.148 169 R HA -0.150 4.190 4.340 0.000 0.000 0.227 169 R C 2.317 178.437 176.300 -0.300 0.000 1.103 169 R CA 1.091 56.922 56.100 -0.447 0.000 0.983 169 R CB -0.200 30.030 30.300 -0.117 0.000 0.874 169 R HN 0.312 nan 8.270 nan 0.000 0.451 170 R N 0.150 120.460 120.500 -0.317 0.000 2.062 170 R HA -0.113 4.227 4.340 0.000 0.000 0.229 170 R C 1.623 177.819 176.300 -0.174 0.000 1.128 170 R CA 1.553 57.504 56.100 -0.249 0.000 0.960 170 R CB -0.647 29.436 30.300 -0.360 0.000 0.855 170 R HN 0.101 nan 8.270 nan 0.000 0.432 171 Y N 0.912 121.086 120.300 -0.210 0.000 2.207 171 Y HA -0.103 4.447 4.550 0.000 0.000 0.287 171 Y C 2.099 177.588 175.900 -0.685 0.000 1.156 171 Y CA 0.900 58.724 58.100 -0.460 0.000 1.182 171 Y CB -0.746 37.413 38.460 -0.501 0.000 0.979 171 Y HN 0.027 nan 8.280 nan 0.000 0.521 172 L N 0.119 121.076 121.223 -0.443 0.000 2.083 172 L HA -0.203 4.137 4.340 0.000 0.000 0.209 172 L C 2.371 179.122 176.870 -0.198 0.000 1.083 172 L CA 1.976 56.517 54.840 -0.498 0.000 0.752 172 L CB -0.508 40.958 42.059 -0.988 0.000 0.899 172 L HN 0.364 nan 8.230 nan 0.000 0.433 173 E N -0.879 119.289 120.200 -0.054 0.000 2.299 173 E HA -0.129 4.221 4.350 0.000 0.000 0.193 173 E C 1.401 177.981 176.600 -0.033 0.000 0.998 173 E CA 0.647 57.084 56.400 0.062 0.000 0.851 173 E CB -0.315 29.469 29.700 0.141 0.000 0.795 173 E HN 0.578 nan 8.360 nan 0.000 0.492 174 N N 0.691 119.334 118.700 -0.095 0.000 2.331 174 N HA -0.027 4.713 4.740 0.000 0.000 0.180 174 N C 0.880 176.316 175.510 -0.123 0.000 1.019 174 N CA 0.816 53.835 53.050 -0.051 0.000 0.881 174 N CB 0.203 38.723 38.487 0.056 0.000 0.972 174 N HN 0.228 nan 8.380 nan 0.000 0.435 175 G N 0.392 108.958 108.800 -0.390 0.000 4.716 175 G HA2 0.075 4.035 3.960 0.000 0.000 0.282 175 G HA3 0.075 4.035 3.960 0.000 0.000 0.282 175 G C 0.630 175.369 174.900 -0.267 0.000 1.173 175 G CA -0.378 44.452 45.100 -0.451 0.000 0.913 175 G HN 0.022 nan 8.290 nan 0.000 0.566 176 K N 0.302 120.628 120.400 -0.123 0.000 2.218 176 K HA -0.136 4.184 4.320 0.000 0.000 0.205 176 K C 1.919 178.519 176.600 -0.001 0.000 1.046 176 K CA 1.367 57.636 56.287 -0.031 0.000 0.933 176 K CB 0.111 32.621 32.500 0.017 0.000 0.728 176 K HN 0.502 nan 8.250 nan 0.000 0.454 177 E N -0.808 119.388 120.200 -0.007 0.000 2.150 177 E HA -0.123 4.228 4.350 0.000 0.000 0.193 177 E C 1.076 177.687 176.600 0.017 0.000 0.985 177 E CA 1.323 57.734 56.400 0.019 0.000 0.814 177 E CB 0.287 30.004 29.700 0.029 0.000 0.752 177 E HN 0.270 nan 8.360 nan 0.000 0.466 178 T N 0.191 114.737 114.554 -0.013 0.000 3.053 178 T HA 0.097 4.448 4.350 0.000 0.000 0.236 178 T C 1.859 176.551 174.700 -0.014 0.000 0.996 178 T CA 0.196 62.282 62.100 -0.024 0.000 1.185 178 T CB -0.071 68.817 68.868 0.033 0.000 0.892 178 T HN 0.045 nan 8.240 nan 0.000 0.432 179 L N 0.685 121.873 121.223 -0.057 0.000 2.109 179 L HA 0.111 4.451 4.340 0.000 0.000 0.207 179 L C 1.876 178.863 176.870 0.194 0.000 1.086 179 L CA 1.053 55.922 54.840 0.047 0.000 0.760 179 L CB -0.266 41.680 42.059 -0.189 0.000 0.910 179 L HN 0.199 nan 8.230 nan 0.000 0.437 180 Q N 1.008 120.882 119.800 0.123 0.000 3.135 180 Q HA 0.175 4.515 4.340 0.000 0.000 0.344 180 Q C -0.359 175.756 176.000 0.193 0.000 1.321 180 Q CA -0.199 55.731 55.803 0.212 0.000 1.050 180 Q CB 0.188 29.033 28.738 0.178 0.000 1.498 180 Q HN 0.214 nan 8.270 nan 0.000 0.503 181 R N -0.324 120.324 120.500 0.246 0.000 2.668 181 R HA 0.531 4.871 4.340 0.000 0.000 0.272 181 R C -1.647 174.846 176.300 0.321 0.000 1.019 181 R CA -0.499 55.739 56.100 0.230 0.000 0.894 181 R CB 1.601 32.004 30.300 0.172 0.000 1.228 181 R HN 0.208 nan 8.270 nan 0.000 0.460 182 T N -0.055 114.659 114.554 0.267 0.000 2.881 182 T HA 0.358 4.708 4.350 0.000 0.000 0.291 182 T C -1.199 173.678 174.700 0.295 0.000 0.990 182 T CA -1.003 61.279 62.100 0.304 0.000 0.976 182 T CB 1.494 70.489 68.868 0.211 0.000 0.970 182 T HN 0.462 nan 8.240 nan 0.000 0.438 183 D N 2.834 123.454 120.400 0.366 0.000 2.359 183 D HA 0.515 5.156 4.640 0.000 0.000 0.230 183 D C 0.439 176.878 176.300 0.231 0.000 1.118 183 D CA -0.248 53.915 54.000 0.271 0.000 0.844 183 D CB 1.325 42.280 40.800 0.259 0.000 1.059 183 D HN 0.898 nan 8.370 nan 0.000 0.493 184 A N 3.951 126.868 122.820 0.163 0.000 2.498 184 A HA 0.378 4.698 4.320 0.000 0.000 0.239 184 A C -2.140 175.449 177.584 0.009 0.000 1.068 184 A CA -0.861 51.218 52.037 0.069 0.000 0.766 184 A CB -0.173 18.882 19.000 0.091 0.000 1.003 184 A HN 0.287 nan 8.150 nan 0.000 0.497 185 P HA 0.220 nan 4.420 nan 0.000 0.271 185 P C -0.836 176.511 177.300 0.078 0.000 1.216 185 P CA -0.071 63.029 63.100 -0.001 0.000 0.771 185 P CB 0.368 31.913 31.700 -0.259 0.000 0.864 186 K N 1.726 122.219 120.400 0.155 0.000 2.338 186 K HA 0.312 4.632 4.320 0.000 0.000 0.290 186 K C 0.539 177.258 176.600 0.198 0.000 1.069 186 K CA -0.034 56.341 56.287 0.147 0.000 0.941 186 K CB -0.265 32.317 32.500 0.136 0.000 1.023 186 K HN 0.458 nan 8.250 nan 0.000 0.477 187 T N 1.312 115.963 114.554 0.162 0.000 2.855 187 T HA 0.523 4.874 4.350 0.000 0.000 0.281 187 T C -0.494 174.355 174.700 0.248 0.000 1.007 187 T CA -0.761 61.448 62.100 0.181 0.000 1.009 187 T CB 1.006 69.920 68.868 0.077 0.000 0.983 187 T HN 0.769 nan 8.240 nan 0.000 0.455 188 H N 1.679 120.869 119.070 0.201 0.000 2.948 188 H HA 0.603 5.159 4.556 0.000 0.000 0.315 188 H C -2.077 173.446 175.328 0.325 0.000 1.360 188 H CA -1.281 54.887 56.048 0.200 0.000 1.125 188 H CB 1.744 31.583 29.762 0.129 0.000 1.844 188 H HN 0.760 nan 8.280 nan 0.000 0.529 189 M N 2.247 122.072 119.600 0.375 0.000 2.378 189 M HA 0.334 4.814 4.480 0.000 0.000 0.289 189 M C -1.367 175.284 176.300 0.585 0.000 1.136 189 M CA -0.427 55.132 55.300 0.433 0.000 0.917 189 M CB 2.353 35.273 32.600 0.534 0.000 1.669 189 M HN 0.918 nan 8.290 nan 0.000 0.461 190 T N -0.593 114.199 114.554 0.397 0.000 2.932 190 T HA 0.529 4.879 4.350 0.000 0.000 0.289 190 T C -1.074 173.600 174.700 -0.043 0.000 1.039 190 T CA -0.655 61.604 62.100 0.264 0.000 1.024 190 T CB 1.707 70.732 68.868 0.262 0.000 1.090 190 T HN 0.735 nan 8.240 nan 0.000 0.496 191 H N 1.361 120.254 119.070 -0.296 0.000 2.727 191 H HA 0.331 4.887 4.556 0.000 0.000 0.330 191 H C -1.472 173.730 175.328 -0.210 0.000 0.986 191 H CA -0.369 55.392 56.048 -0.479 0.000 1.251 191 H CB 1.099 30.285 29.762 -0.959 0.000 1.493 191 H HN 0.763 nan 8.280 nan 0.000 0.515 192 H N 3.530 122.380 119.070 -0.366 0.000 2.505 192 H HA 0.456 5.012 4.556 0.000 0.000 0.338 192 H C -1.198 173.971 175.328 -0.266 0.000 1.057 192 H CA -0.365 55.557 56.048 -0.209 0.000 1.202 192 H CB 1.417 31.065 29.762 -0.191 0.000 1.466 192 H HN 0.738 nan 8.280 nan 0.000 0.499 193 A N 5.448 128.344 122.820 0.127 0.000 2.350 193 A HA 0.304 4.624 4.320 0.000 0.000 0.293 193 A C 0.954 178.635 177.584 0.162 0.000 1.231 193 A CA -0.417 51.669 52.037 0.082 0.000 0.883 193 A CB 0.056 19.075 19.000 0.033 0.000 1.133 193 A HN 0.607 nan 8.150 nan 0.000 0.533 194 V N 2.706 122.604 119.914 -0.026 0.000 2.244 194 V HA -0.088 4.032 4.120 0.000 0.000 0.244 194 V C 1.529 177.555 176.094 -0.114 0.000 1.042 194 V CA 2.433 64.668 62.300 -0.108 0.000 1.006 194 V CB -0.512 31.208 31.823 -0.172 0.000 0.641 194 V HN 1.027 nan 8.190 nan 0.000 0.446 195 S N -0.775 114.801 115.700 -0.206 0.000 2.851 195 S HA 0.250 4.720 4.470 0.000 0.000 0.313 195 S C 0.426 174.820 174.600 -0.344 0.000 1.163 195 S CA -0.009 57.997 58.200 -0.324 0.000 0.850 195 S CB 1.111 63.963 63.200 -0.581 0.000 1.245 195 S HN 0.480 nan 8.310 nan 0.000 0.558 196 D N 0.137 120.305 120.400 -0.387 0.000 2.378 196 D HA -0.137 4.503 4.640 0.000 0.000 0.227 196 D C 1.032 177.268 176.300 -0.107 0.000 1.012 196 D CA 1.094 54.992 54.000 -0.171 0.000 0.905 196 D CB -0.450 40.330 40.800 -0.033 0.000 0.895 196 D HN 0.843 nan 8.370 nan 0.000 0.532 197 H N -1.358 117.710 119.070 -0.004 0.000 3.067 197 H HA 0.273 4.829 4.556 0.000 0.000 0.241 197 H C 0.126 175.441 175.328 -0.022 0.000 0.961 197 H CA -0.335 55.709 56.048 -0.006 0.000 1.123 197 H CB 0.437 30.196 29.762 -0.006 0.000 1.448 197 H HN -0.039 nan 8.280 nan 0.000 0.457 198 E N 1.770 121.929 120.200 -0.069 0.000 2.248 198 E HA 0.676 5.026 4.350 0.000 0.000 0.272 198 E C -0.676 175.838 176.600 -0.143 0.000 1.008 198 E CA -0.770 55.588 56.400 -0.071 0.000 0.856 198 E CB 2.606 32.262 29.700 -0.073 0.000 1.120 198 E HN 0.395 nan 8.360 nan 0.000 0.397 199 A N 1.396 124.091 122.820 -0.209 0.000 2.475 199 A HA 0.551 4.871 4.320 0.000 0.000 0.301 199 A C -0.566 176.733 177.584 -0.475 0.000 1.059 199 A CA -0.722 51.098 52.037 -0.362 0.000 0.710 199 A CB 1.533 20.247 19.000 -0.476 0.000 1.288 199 A HN 0.437 nan 8.150 nan 0.000 0.408 200 T N 2.131 116.386 114.554 -0.498 0.000 2.771 200 T HA 0.526 4.876 4.350 0.000 0.000 0.291 200 T C -0.382 173.978 174.700 -0.568 0.000 0.954 200 T CA 0.130 61.946 62.100 -0.473 0.000 1.045 200 T CB 0.150 68.802 68.868 -0.360 0.000 0.917 200 T HN 0.404 nan 8.240 nan 0.000 0.484 201 L N 3.745 124.630 121.223 -0.564 0.000 2.316 201 L HA 0.517 4.857 4.340 0.000 0.000 0.280 201 L C 0.295 177.020 176.870 -0.242 0.000 1.006 201 L CA -0.670 53.902 54.840 -0.447 0.000 0.836 201 L CB 1.308 43.035 42.059 -0.553 0.000 1.221 201 L HN 0.435 nan 8.230 nan 0.000 0.418 202 R N 2.856 123.333 120.500 -0.039 0.000 2.338 202 R HA 0.429 4.769 4.340 0.000 0.000 0.317 202 R C -1.107 175.318 176.300 0.208 0.000 0.968 202 R CA -0.403 55.707 56.100 0.017 0.000 0.849 202 R CB 1.455 31.581 30.300 -0.290 0.000 1.128 202 R HN 0.632 nan 8.270 nan 0.000 0.448 203 c N 6.647 125.428 118.600 0.302 0.000 2.285 203 c HA 0.492 5.062 4.570 0.000 0.000 0.335 203 c C -0.992 173.088 174.090 -0.017 0.000 1.267 203 c CA -0.603 55.809 56.329 0.139 0.000 1.762 203 c CB -0.625 41.849 42.510 -0.059 0.000 2.365 203 c HN 0.878 nan 8.230 nan 0.000 0.527 204 W N 4.300 125.558 121.300 -0.070 0.000 2.520 204 W HA 0.613 5.273 4.660 0.000 0.000 0.323 204 W C -0.027 176.516 176.519 0.039 0.000 1.062 204 W CA -0.345 56.986 57.345 -0.023 0.000 1.215 204 W CB 1.434 30.708 29.460 -0.311 0.000 1.340 204 W HN 0.877 nan 8.180 nan 0.000 0.516 205 A N 4.704 127.762 122.820 0.396 0.000 2.330 205 A HA 0.890 5.210 4.320 0.000 0.000 0.313 205 A C -1.398 176.554 177.584 0.612 0.000 1.124 205 A CA -0.585 51.649 52.037 0.328 0.000 0.774 205 A CB 0.655 19.661 19.000 0.009 0.000 1.198 205 A HN 0.689 nan 8.150 nan 0.000 0.465 206 L N 1.235 122.782 121.223 0.540 0.000 2.354 206 L HA 0.640 4.980 4.340 0.000 0.000 0.264 206 L C 0.916 178.010 176.870 0.373 0.000 1.008 206 L CA -0.725 54.385 54.840 0.450 0.000 0.819 206 L CB 2.052 44.300 42.059 0.315 0.000 1.339 206 L HN 0.926 nan 8.230 nan 0.000 0.420 207 S N 1.285 117.083 115.700 0.163 0.000 3.698 207 S HA -0.200 4.270 4.470 0.000 0.000 0.338 207 S C -0.380 174.312 174.600 0.154 0.000 1.089 207 S CA 0.826 59.079 58.200 0.088 0.000 0.991 207 S CB -1.200 62.059 63.200 0.098 0.000 0.909 207 S HN 0.522 nan 8.310 nan 0.000 0.485 208 F N -0.341 119.683 119.950 0.122 0.000 2.507 208 F HA 0.841 5.368 4.527 0.000 0.000 0.327 208 F C -0.692 175.318 175.800 0.351 0.000 1.068 208 F CA -1.445 56.611 58.000 0.094 0.000 0.965 208 F CB 0.794 39.663 39.000 -0.219 0.000 1.192 208 F HN 0.120 nan 8.300 nan 0.000 0.476 209 Y N 3.189 123.752 120.300 0.438 0.000 2.399 209 Y HA 0.536 5.086 4.550 0.000 0.000 0.327 209 Y C -3.026 173.152 175.900 0.463 0.000 1.111 209 Y CA -2.362 56.000 58.100 0.437 0.000 1.047 209 Y CB 2.348 40.976 38.460 0.280 0.000 1.259 209 Y HN 0.542 nan 8.280 nan 0.000 0.434 210 P HA 0.274 nan 4.420 nan 0.000 0.282 210 P C 0.165 177.492 177.300 0.046 0.000 1.287 210 P CA 0.268 63.055 63.100 -0.521 0.000 0.792 210 P CB 1.101 32.419 31.700 -0.637 0.000 1.163 211 A N -0.619 122.020 122.820 -0.301 0.000 2.054 211 A HA -0.208 4.113 4.320 0.000 0.000 0.223 211 A C 1.153 178.754 177.584 0.027 0.000 1.169 211 A CA 1.608 53.370 52.037 -0.459 0.000 0.655 211 A CB -1.310 17.097 19.000 -0.988 0.000 0.812 211 A HN 0.620 nan 8.150 nan 0.000 0.462 212 E N -0.428 119.757 120.200 -0.025 0.000 2.366 212 E HA 0.475 4.826 4.350 0.000 0.000 0.266 212 E C -0.548 176.084 176.600 0.054 0.000 1.015 212 E CA 0.258 56.636 56.400 -0.036 0.000 0.906 212 E CB 0.085 29.708 29.700 -0.129 0.000 0.979 212 E HN 0.434 nan 8.360 nan 0.000 0.443 213 I N 2.775 123.354 120.570 0.014 0.000 2.800 213 I HA 0.257 4.427 4.170 0.000 0.000 0.294 213 I C -1.460 174.624 176.117 -0.056 0.000 1.538 213 I CA -0.213 61.069 61.300 -0.030 0.000 1.010 213 I CB 2.118 40.006 38.000 -0.188 0.000 1.381 213 I HN 0.412 nan 8.210 nan 0.000 0.462 214 T N 7.253 121.767 114.554 -0.067 0.000 2.815 214 T HA 0.586 4.936 4.350 0.000 0.000 0.289 214 T C -0.946 173.713 174.700 -0.068 0.000 1.000 214 T CA -0.313 61.752 62.100 -0.058 0.000 0.958 214 T CB 1.074 69.916 68.868 -0.045 0.000 0.944 214 T HN 0.220 nan 8.240 nan 0.000 0.442 215 L N 4.483 125.667 121.223 -0.066 0.000 2.287 215 L HA 0.618 4.958 4.340 0.000 0.000 0.287 215 L C 0.618 177.458 176.870 -0.050 0.000 1.022 215 L CA -0.180 54.612 54.840 -0.081 0.000 0.814 215 L CB 1.444 43.453 42.059 -0.084 0.000 1.217 215 L HN 0.788 nan 8.230 nan 0.000 0.420 216 T N -1.576 112.943 114.554 -0.059 0.000 2.906 216 T HA 0.623 4.973 4.350 0.000 0.000 0.295 216 T C -0.985 173.700 174.700 -0.024 0.000 1.061 216 T CA -0.800 61.311 62.100 0.018 0.000 1.000 216 T CB 1.130 70.031 68.868 0.056 0.000 1.103 216 T HN 0.281 nan 8.240 nan 0.000 0.486 217 W N 0.844 122.228 121.300 0.139 0.000 2.551 217 W HA 0.610 5.270 4.660 0.000 0.000 0.330 217 W C 0.222 176.858 176.519 0.196 0.000 1.063 217 W CA -0.519 56.935 57.345 0.182 0.000 1.222 217 W CB 1.771 31.331 29.460 0.167 0.000 1.349 217 W HN 0.644 nan 8.180 nan 0.000 0.536 218 Q N 1.915 122.015 119.800 0.500 0.000 2.413 218 Q HA 0.526 4.866 4.340 0.000 0.000 0.276 218 Q C -0.836 175.292 176.000 0.214 0.000 1.099 218 Q CA -1.373 54.614 55.803 0.308 0.000 0.814 218 Q CB 2.966 31.862 28.738 0.264 0.000 1.379 218 Q HN 0.372 nan 8.270 nan 0.000 0.436 219 R N 1.649 122.149 120.500 -0.001 0.000 2.371 219 R HA 0.157 4.497 4.340 0.000 0.000 0.312 219 R C -1.000 175.222 176.300 -0.130 0.000 0.980 219 R CA -0.043 55.894 56.100 -0.271 0.000 0.867 219 R CB 0.453 30.421 30.300 -0.553 0.000 1.163 219 R HN 0.694 nan 8.270 nan 0.000 0.492 220 D N 3.171 123.526 120.400 -0.075 0.000 3.059 220 D HA -0.202 4.438 4.640 0.000 0.000 0.213 220 D C 0.678 176.986 176.300 0.013 0.000 1.144 220 D CA 2.087 56.075 54.000 -0.019 0.000 0.975 220 D CB -0.898 39.880 40.800 -0.037 0.000 1.125 220 D HN 1.018 nan 8.370 nan 0.000 0.412 221 G N -0.252 108.569 108.800 0.035 0.000 2.192 221 G HA2 -0.236 3.724 3.960 0.000 0.000 0.193 221 G HA3 -0.236 3.724 3.960 0.000 0.000 0.193 221 G C -0.183 174.725 174.900 0.015 0.000 0.999 221 G CA 0.076 45.199 45.100 0.037 0.000 0.659 221 G HN 0.388 nan 8.290 nan 0.000 0.503 222 E N 1.823 122.030 120.200 0.012 0.000 2.146 222 E HA 0.394 4.744 4.350 0.000 0.000 0.282 222 E C -0.490 176.132 176.600 0.036 0.000 0.989 222 E CA -0.724 55.682 56.400 0.010 0.000 0.799 222 E CB 1.127 30.826 29.700 -0.002 0.000 1.088 222 E HN 0.256 nan 8.360 nan 0.000 0.397 223 D N 2.892 123.314 120.400 0.036 0.000 2.525 223 D HA -0.079 4.561 4.640 0.000 0.000 0.235 223 D C 0.411 176.760 176.300 0.082 0.000 1.137 223 D CA 0.715 54.753 54.000 0.064 0.000 0.868 223 D CB 0.860 41.681 40.800 0.035 0.000 1.180 223 D HN 0.440 nan 8.370 nan 0.000 0.465 224 Q N 1.313 121.193 119.800 0.134 0.000 2.189 224 Q HA 0.034 4.374 4.340 0.000 0.000 0.221 224 Q C 1.355 177.422 176.000 0.112 0.000 0.848 224 Q CA -0.016 55.868 55.803 0.135 0.000 1.007 224 Q CB 0.494 29.357 28.738 0.208 0.000 1.116 224 Q HN 0.503 nan 8.270 nan 0.000 0.481 225 T N 0.745 115.353 114.554 0.090 0.000 2.624 225 T HA -0.295 4.055 4.350 0.000 0.000 0.266 225 T C 1.673 176.403 174.700 0.051 0.000 1.050 225 T CA 1.789 63.930 62.100 0.067 0.000 1.163 225 T CB -0.068 68.825 68.868 0.041 0.000 0.861 225 T HN 0.231 nan 8.240 nan 0.000 0.443 226 Q N 0.774 120.598 119.800 0.040 0.000 2.364 226 Q HA -0.048 4.292 4.340 0.000 0.000 0.209 226 Q C 1.294 177.309 176.000 0.025 0.000 0.977 226 Q CA 1.084 56.903 55.803 0.027 0.000 0.885 226 Q CB 0.090 28.841 28.738 0.022 0.000 0.941 226 Q HN 0.578 nan 8.270 nan 0.000 0.464 227 D N -1.255 119.168 120.400 0.037 0.000 2.535 227 D HA 0.102 4.743 4.640 0.000 0.000 0.229 227 D C -0.591 175.718 176.300 0.015 0.000 1.238 227 D CA 0.134 54.148 54.000 0.023 0.000 0.824 227 D CB 0.939 41.759 40.800 0.033 0.000 1.045 227 D HN 0.007 nan 8.370 nan 0.000 0.500 228 T N 0.856 115.436 114.554 0.044 0.000 2.794 228 T HA 0.215 4.565 4.350 0.000 0.000 0.280 228 T C -0.056 174.671 174.700 0.046 0.000 0.987 228 T CA -0.502 61.636 62.100 0.064 0.000 0.993 228 T CB 2.655 71.623 68.868 0.166 0.000 0.939 228 T HN -0.062 nan 8.240 nan 0.000 0.449 229 E N 2.713 122.944 120.200 0.051 0.000 2.152 229 E HA 0.370 4.720 4.350 0.000 0.000 0.285 229 E C -1.161 175.437 176.600 -0.002 0.000 1.043 229 E CA -0.655 55.768 56.400 0.038 0.000 0.839 229 E CB 0.418 30.183 29.700 0.109 0.000 1.069 229 E HN 0.250 nan 8.360 nan 0.000 0.399 230 L N 5.992 127.152 121.223 -0.106 0.000 2.322 230 L HA 0.363 4.704 4.340 0.000 0.000 0.281 230 L C -0.777 175.861 176.870 -0.387 0.000 1.014 230 L CA -0.852 53.865 54.840 -0.205 0.000 0.815 230 L CB 1.705 43.701 42.059 -0.105 0.000 1.247 230 L HN 0.441 nan 8.230 nan 0.000 0.421 231 V N 1.269 120.797 119.914 -0.644 0.000 2.716 231 V HA 0.571 4.692 4.120 0.000 0.000 0.304 231 V C 0.102 175.987 176.094 -0.348 0.000 1.053 231 V CA -0.956 60.972 62.300 -0.620 0.000 0.984 231 V CB 1.402 32.607 31.823 -1.029 0.000 1.021 231 V HN 0.892 nan 8.190 nan 0.000 0.467 232 E N 2.133 122.195 120.200 -0.229 0.000 2.442 232 E HA 0.101 4.451 4.350 0.000 0.000 0.262 232 E C -0.065 176.478 176.600 -0.094 0.000 1.004 232 E CA -0.282 56.039 56.400 -0.131 0.000 0.928 232 E CB 0.578 30.224 29.700 -0.089 0.000 0.937 232 E HN 0.866 nan 8.360 nan 0.000 0.446 233 T N 5.000 119.531 114.554 -0.038 0.000 2.928 233 T HA 0.132 4.482 4.350 0.000 0.000 0.305 233 T C -0.002 174.750 174.700 0.087 0.000 1.035 233 T CA 0.013 62.143 62.100 0.049 0.000 1.145 233 T CB 0.203 69.103 68.868 0.053 0.000 0.963 233 T HN 0.527 nan 8.240 nan 0.000 0.545 234 R N 2.696 123.308 120.500 0.186 0.000 2.673 234 R HA 0.506 4.846 4.340 0.000 0.000 0.281 234 R C -3.348 173.125 176.300 0.287 0.000 0.991 234 R CA -2.413 53.807 56.100 0.200 0.000 0.896 234 R CB 1.600 31.970 30.300 0.116 0.000 1.201 234 R HN 0.280 nan 8.270 nan 0.000 0.457 235 P HA 0.065 nan 4.420 nan 0.000 0.276 235 P C 0.124 177.340 177.300 -0.140 0.000 1.235 235 P CA -0.038 62.972 63.100 -0.151 0.000 0.772 235 P CB 1.623 33.262 31.700 -0.101 0.000 0.871 236 A N 3.487 126.163 122.820 -0.239 0.000 2.066 236 A HA 0.228 4.548 4.320 0.000 0.000 0.218 236 A C 1.712 179.225 177.584 -0.119 0.000 1.157 236 A CA 1.527 53.489 52.037 -0.126 0.000 0.670 236 A CB -1.215 17.708 19.000 -0.129 0.000 0.804 236 A HN 0.691 nan 8.150 nan 0.000 0.453 237 G N -0.325 108.370 108.800 -0.176 0.000 2.201 237 G HA2 -0.229 3.731 3.960 0.000 0.000 0.212 237 G HA3 -0.229 3.731 3.960 0.000 0.000 0.212 237 G C 0.225 175.046 174.900 -0.131 0.000 0.994 237 G CA 0.740 45.763 45.100 -0.128 0.000 0.644 237 G HN 0.849 nan 8.290 nan 0.000 0.508 238 D N -0.362 119.944 120.400 -0.157 0.000 2.538 238 D HA 0.457 5.097 4.640 0.000 0.000 0.231 238 D C 1.488 177.693 176.300 -0.158 0.000 1.229 238 D CA 0.223 54.145 54.000 -0.129 0.000 0.828 238 D CB -0.230 40.513 40.800 -0.095 0.000 1.035 238 D HN 1.551 nan 8.370 nan 0.000 0.495 239 G N 0.144 108.809 108.800 -0.225 0.000 2.132 239 G HA2 -0.207 3.753 3.960 0.000 0.000 0.234 239 G HA3 -0.207 3.753 3.960 0.000 0.000 0.234 239 G C 0.317 175.050 174.900 -0.278 0.000 0.989 239 G CA 0.446 45.398 45.100 -0.245 0.000 0.676 239 G HN 0.896 nan 8.290 nan 0.000 0.522 240 T N -2.420 111.908 114.554 -0.376 0.000 2.887 240 T HA 0.845 5.195 4.350 0.000 0.000 0.292 240 T C -0.398 173.864 174.700 -0.730 0.000 1.087 240 T CA -1.006 60.895 62.100 -0.330 0.000 1.009 240 T CB 2.488 71.269 68.868 -0.145 0.000 1.203 240 T HN 0.470 nan 8.240 nan 0.000 0.518 241 F N -0.119 119.567 119.950 -0.440 0.000 2.618 241 F HA 0.716 5.243 4.527 0.000 0.000 0.332 241 F C 0.329 175.688 175.800 -0.735 0.000 1.061 241 F CA -0.944 56.717 58.000 -0.565 0.000 0.974 241 F CB 2.253 40.924 39.000 -0.548 0.000 1.310 241 F HN 0.600 nan 8.300 nan 0.000 0.491 242 Q N 0.692 120.462 119.800 -0.050 0.000 2.456 242 Q HA 0.631 4.971 4.340 0.000 0.000 0.284 242 Q C -1.510 174.724 176.000 0.390 0.000 1.061 242 Q CA -1.301 54.667 55.803 0.276 0.000 0.799 242 Q CB 3.805 32.736 28.738 0.322 0.000 1.445 242 Q HN 0.508 nan 8.270 nan 0.000 0.411 243 K N 1.230 121.899 120.400 0.450 0.000 2.587 243 K HA 0.506 4.826 4.320 0.000 0.000 0.276 243 K C -1.985 174.673 176.600 0.097 0.000 0.956 243 K CA -0.617 55.778 56.287 0.179 0.000 0.857 243 K CB 1.936 34.556 32.500 0.199 0.000 1.431 243 K HN 0.751 nan 8.250 nan 0.000 0.420 244 W N 0.652 121.817 121.300 -0.225 0.000 3.062 244 W HA 0.823 5.483 4.660 0.000 0.000 0.336 244 W C -1.967 174.418 176.519 -0.223 0.000 1.224 244 W CA -1.067 56.023 57.345 -0.425 0.000 1.159 244 W CB 1.273 30.059 29.460 -1.124 0.000 1.454 244 W HN 0.685 nan 8.180 nan 0.000 0.569 245 A N 1.187 124.197 122.820 0.316 0.000 2.422 245 A HA 0.880 5.200 4.320 0.000 0.000 0.302 245 A C -1.490 176.476 177.584 0.636 0.000 1.041 245 A CA -0.473 51.798 52.037 0.390 0.000 0.708 245 A CB 1.368 20.541 19.000 0.289 0.000 1.257 245 A HN 1.388 nan 8.150 nan 0.000 0.414 246 A N 1.134 124.212 122.820 0.430 0.000 2.414 246 A HA 0.846 5.166 4.320 0.000 0.000 0.306 246 A C -0.418 177.009 177.584 -0.262 0.000 1.054 246 A CA -0.181 51.903 52.037 0.078 0.000 0.724 246 A CB 1.393 20.445 19.000 0.087 0.000 1.267 246 A HN 2.192 nan 8.150 nan 0.000 0.418 247 V N -0.661 118.860 119.914 -0.656 0.000 3.001 247 V HA 0.851 4.971 4.120 0.000 0.000 0.314 247 V C -0.541 175.231 176.094 -0.537 0.000 1.099 247 V CA -0.884 61.047 62.300 -0.615 0.000 0.989 247 V CB 1.554 32.874 31.823 -0.839 0.000 1.040 247 V HN 0.667 nan 8.190 nan 0.000 0.434 248 V N 3.601 123.286 119.914 -0.382 0.000 2.350 248 V HA 0.573 4.693 4.120 0.000 0.000 0.276 248 V C 0.161 176.055 176.094 -0.333 0.000 1.028 248 V CA -0.166 61.937 62.300 -0.328 0.000 0.860 248 V CB 1.248 32.950 31.823 -0.202 0.000 0.990 248 V HN 1.027 nan 8.190 nan 0.000 0.453 249 V N 4.336 124.004 119.914 -0.410 0.000 2.581 249 V HA 0.766 4.886 4.120 0.000 0.000 0.303 249 V C -2.734 173.273 176.094 -0.144 0.000 1.041 249 V CA -2.869 59.209 62.300 -0.371 0.000 0.907 249 V CB 1.875 33.286 31.823 -0.686 0.000 0.994 249 V HN 0.644 nan 8.190 nan 0.000 0.442 250 P HA 0.281 nan 4.420 nan 0.000 0.276 250 P C -0.059 177.269 177.300 0.046 0.000 1.230 250 P CA 0.135 63.256 63.100 0.036 0.000 0.776 250 P CB 0.763 32.504 31.700 0.069 0.000 0.888 251 S N 2.214 117.945 115.700 0.051 0.000 2.575 251 S HA 0.298 4.768 4.470 0.000 0.000 0.295 251 S C 1.567 176.215 174.600 0.080 0.000 1.267 251 S CA 1.443 59.683 58.200 0.066 0.000 1.074 251 S CB -0.723 62.516 63.200 0.065 0.000 0.829 251 S HN 0.885 nan 8.310 nan 0.000 0.497 252 G N 3.252 112.107 108.800 0.092 0.000 2.313 252 G HA2 -0.221 3.739 3.960 0.000 0.000 0.215 252 G HA3 -0.221 3.739 3.960 0.000 0.000 0.215 252 G C 0.521 175.494 174.900 0.122 0.000 1.023 252 G CA 0.074 45.232 45.100 0.096 0.000 0.626 252 G HN 0.618 nan 8.290 nan 0.000 0.503 253 Q N 0.343 120.228 119.800 0.141 0.000 2.280 253 Q HA 0.282 4.622 4.340 0.000 0.000 0.202 253 Q C 1.744 177.922 176.000 0.298 0.000 0.903 253 Q CA 0.281 56.202 55.803 0.196 0.000 0.948 253 Q CB 0.221 29.093 28.738 0.222 0.000 1.058 253 Q HN 0.682 nan 8.270 nan 0.000 0.493 254 E N 0.771 121.116 120.200 0.242 0.000 2.153 254 E HA -0.238 4.112 4.350 0.000 0.000 0.194 254 E C 1.494 178.321 176.600 0.379 0.000 0.988 254 E CA 1.295 57.862 56.400 0.278 0.000 0.811 254 E CB 0.137 29.987 29.700 0.250 0.000 0.746 254 E HN 0.424 nan 8.360 nan 0.000 0.466 255 Q N -0.117 119.863 119.800 0.299 0.000 2.482 255 Q HA 0.067 4.407 4.340 0.000 0.000 0.209 255 Q C 1.394 177.519 176.000 0.209 0.000 0.961 255 Q CA 0.564 56.517 55.803 0.250 0.000 0.945 255 Q CB 0.140 28.982 28.738 0.174 0.000 1.012 255 Q HN 0.080 nan 8.270 nan 0.000 0.515 256 R N -0.652 119.977 120.500 0.216 0.000 2.200 256 R HA 0.088 4.428 4.340 0.000 0.000 0.208 256 R C -0.275 176.026 176.300 0.002 0.000 1.033 256 R CA 0.357 56.487 56.100 0.052 0.000 1.000 256 R CB 0.216 30.467 30.300 -0.082 0.000 0.906 256 R HN 0.252 nan 8.270 nan 0.000 0.462 257 Y N 0.587 121.003 120.300 0.193 0.000 2.334 257 Y HA 0.207 4.757 4.550 0.000 0.000 0.328 257 Y C 0.627 176.749 175.900 0.371 0.000 1.130 257 Y CA -0.505 57.775 58.100 0.300 0.000 1.163 257 Y CB 1.790 40.409 38.460 0.265 0.000 1.207 257 Y HN -0.117 nan 8.280 nan 0.000 0.471 258 T N -0.709 114.141 114.554 0.492 0.000 2.893 258 T HA 0.441 4.791 4.350 0.000 0.000 0.293 258 T C -1.158 173.406 174.700 -0.227 0.000 1.027 258 T CA -0.871 61.304 62.100 0.124 0.000 0.988 258 T CB 1.081 69.922 68.868 -0.045 0.000 1.043 258 T HN 0.784 nan 8.240 nan 0.000 0.461 259 c N 4.692 122.888 118.600 -0.674 0.000 2.295 259 c HA 0.587 5.157 4.570 0.000 0.000 0.331 259 c C -0.301 173.368 174.090 -0.701 0.000 1.280 259 c CA -0.387 55.333 56.329 -1.015 0.000 1.746 259 c CB -1.077 40.677 42.510 -1.261 0.000 2.328 259 c HN 0.984 nan 8.230 nan 0.000 0.521 260 H N 4.375 123.255 119.070 -0.316 0.000 2.459 260 H HA 0.552 5.108 4.556 0.000 0.000 0.332 260 H C -0.726 174.504 175.328 -0.163 0.000 1.094 260 H CA -0.258 55.687 56.048 -0.173 0.000 1.224 260 H CB 1.799 31.497 29.762 -0.107 0.000 1.449 260 H HN 0.520 nan 8.280 nan 0.000 0.484 261 V N 4.203 124.103 119.914 -0.024 0.000 2.483 261 V HA 0.208 4.328 4.120 0.000 0.000 0.297 261 V C -0.312 175.765 176.094 -0.028 0.000 1.027 261 V CA -0.816 61.448 62.300 -0.060 0.000 0.855 261 V CB 1.918 33.685 31.823 -0.094 0.000 0.995 261 V HN 0.714 nan 8.190 nan 0.000 0.424 262 Q N 3.330 123.109 119.800 -0.034 0.000 2.333 262 Q HA 0.663 5.003 4.340 0.000 0.000 0.268 262 Q C -1.215 174.787 176.000 0.003 0.000 1.007 262 Q CA -0.613 55.180 55.803 -0.017 0.000 0.810 262 Q CB 2.761 31.482 28.738 -0.028 0.000 1.264 262 Q HN 0.870 nan 8.270 nan 0.000 0.452 263 H N 0.045 119.057 119.070 -0.096 0.000 3.016 263 H HA 0.107 4.663 4.556 0.000 0.000 0.362 263 H C 0.022 175.320 175.328 -0.049 0.000 1.233 263 H CA -0.450 55.537 56.048 -0.100 0.000 1.124 263 H CB 1.814 31.490 29.762 -0.144 0.000 1.850 263 H HN 0.688 nan 8.280 nan 0.000 0.549 264 E N 1.609 121.416 120.200 -0.656 0.000 2.333 264 E HA -0.077 4.273 4.350 0.000 0.000 0.198 264 E C 1.060 177.605 176.600 -0.092 0.000 1.007 264 E CA 1.189 57.373 56.400 -0.359 0.000 0.845 264 E CB -0.148 29.297 29.700 -0.426 0.000 0.766 264 E HN 0.772 nan 8.360 nan 0.000 0.507 265 G N -0.127 108.777 108.800 0.173 0.000 3.020 265 G HA2 0.143 4.103 3.960 0.000 0.000 0.217 265 G HA3 0.143 4.103 3.960 0.000 0.000 0.217 265 G C 0.320 175.327 174.900 0.179 0.000 1.144 265 G CA -0.365 44.896 45.100 0.267 0.000 0.760 265 G HN 0.001 nan 8.290 nan 0.000 0.548 266 L N 1.931 123.245 121.223 0.152 0.000 2.257 266 L HA 0.306 4.646 4.340 0.000 0.000 0.290 266 L C -0.935 175.966 176.870 0.052 0.000 1.044 266 L CA -1.826 53.065 54.840 0.085 0.000 0.810 266 L CB 1.991 44.090 42.059 0.067 0.000 1.193 266 L HN -0.076 nan 8.230 nan 0.000 0.425 267 P HA -0.149 nan 4.420 nan 0.000 0.216 267 P C -0.410 176.901 177.300 0.019 0.000 1.150 267 P CA 1.357 64.473 63.100 0.027 0.000 0.837 267 P CB 0.079 31.794 31.700 0.027 0.000 0.786 268 K N -0.807 119.606 120.400 0.021 0.000 2.464 268 K HA 0.597 4.917 4.320 0.000 0.000 0.253 268 K C -3.208 173.404 176.600 0.020 0.000 0.933 268 K CA -2.559 53.738 56.287 0.017 0.000 0.801 268 K CB 1.329 33.838 32.500 0.015 0.000 1.271 268 K HN -0.275 nan 8.250 nan 0.000 0.430 269 P HA 0.085 nan 4.420 nan 0.000 0.268 269 P C -0.833 176.485 177.300 0.030 0.000 1.205 269 P CA -0.273 62.840 63.100 0.023 0.000 0.771 269 P CB 0.515 32.230 31.700 0.025 0.000 0.858 270 L N 2.256 123.487 121.223 0.013 0.000 2.309 270 L HA 0.370 4.710 4.340 0.000 0.000 0.282 270 L C 0.131 176.971 176.870 -0.050 0.000 1.036 270 L CA -0.190 54.645 54.840 -0.009 0.000 0.806 270 L CB 1.371 43.418 42.059 -0.019 0.000 1.220 270 L HN 0.318 nan 8.230 nan 0.000 0.429 271 T N 4.666 119.175 114.554 -0.075 0.000 2.788 271 T HA 0.548 4.898 4.350 0.000 0.000 0.296 271 T C -0.357 174.238 174.700 -0.175 0.000 1.009 271 T CA -0.410 61.558 62.100 -0.221 0.000 0.949 271 T CB 0.821 69.608 68.868 -0.135 0.000 0.946 271 T HN 0.141 nan 8.240 nan 0.000 0.453 272 L N 3.013 124.099 121.223 -0.227 0.000 2.334 272 L HA 0.724 5.064 4.340 0.000 0.000 0.272 272 L C 0.368 177.209 176.870 -0.048 0.000 1.020 272 L CA -0.603 54.172 54.840 -0.109 0.000 0.812 272 L CB 1.391 43.395 42.059 -0.092 0.000 1.264 272 L HN 0.413 nan 8.230 nan 0.000 0.439 273 R N 0.884 121.422 120.500 0.062 0.000 2.626 273 R HA 0.302 4.642 4.340 0.000 0.000 0.274 273 R C -1.914 174.528 176.300 0.237 0.000 1.031 273 R CA -0.650 55.551 56.100 0.169 0.000 0.898 273 R CB 1.811 32.176 30.300 0.108 0.000 1.222 273 R HN 0.623 nan 8.270 nan 0.000 0.455 274 W N 3.546 124.952 121.300 0.176 0.000 2.512 274 W HA 0.266 4.926 4.660 0.000 0.000 0.335 274 W C -0.497 176.093 176.519 0.119 0.000 1.088 274 W CA -0.078 57.357 57.345 0.150 0.000 1.236 274 W CB 1.823 31.399 29.460 0.194 0.000 1.307 274 W HN 0.761 nan 8.180 nan 0.000 0.567 275 E N 0.000 120.230 120.200 0.050 0.000 2.725 275 E HA 0.000 4.350 4.350 0.000 0.000 0.291 275 E CA 0.000 56.475 56.400 0.124 0.000 0.976 275 E CB 0.000 29.714 29.700 0.023 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440