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 1s9y_1_A 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 TLRW 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 0.000 174.763 174.900 -0.228 0.000 0.946 1 G CA 0.000 45.043 45.100 -0.095 0.000 0.502 2 S N 0.709 116.272 115.700 -0.228 0.000 2.585 2 S HA 0.608 5.078 4.470 0.000 0.000 0.273 2 S C -0.570 173.775 174.600 -0.425 0.000 1.339 2 S CA -0.098 57.990 58.200 -0.186 0.000 1.028 2 S CB 0.348 63.491 63.200 -0.095 0.000 0.906 2 S HN 0.501 nan 8.310 nan 0.000 0.528 3 H N -0.031 119.057 119.070 0.030 0.000 2.985 3 H HA 0.641 5.197 4.556 0.000 0.000 0.360 3 H C -0.583 174.757 175.328 0.019 0.000 1.221 3 H CA -0.633 55.413 56.048 -0.003 0.000 1.121 3 H CB 1.975 31.671 29.762 -0.110 0.000 1.854 3 H HN 0.715 nan 8.280 nan 0.000 0.551 4 S N 0.952 116.769 115.700 0.196 0.000 2.579 4 S HA 0.582 5.052 4.470 0.000 0.000 0.272 4 S C -0.868 173.854 174.600 0.204 0.000 1.141 4 S CA -0.982 57.331 58.200 0.189 0.000 0.843 4 S CB 2.694 66.026 63.200 0.220 0.000 1.122 4 S HN 0.585 nan 8.310 nan 0.000 0.468 5 M N 1.846 121.574 119.600 0.212 0.000 2.253 5 M HA 0.629 5.109 4.480 0.000 0.000 0.314 5 M C -1.488 174.940 176.300 0.214 0.000 1.019 5 M CA -0.343 55.090 55.300 0.222 0.000 0.932 5 M CB 1.535 34.273 32.600 0.229 0.000 1.606 5 M HN 0.907 nan 8.290 nan 0.000 0.430 6 R N 3.015 123.617 120.500 0.170 0.000 2.604 6 R HA 0.511 4.851 4.340 0.000 0.000 0.281 6 R C -2.087 174.094 176.300 -0.198 0.000 1.020 6 R CA -0.571 55.556 56.100 0.046 0.000 0.899 6 R CB 2.223 32.597 30.300 0.123 0.000 1.205 6 R HN 0.581 nan 8.270 nan 0.000 0.450 7 Y N 1.894 122.022 120.300 -0.286 0.000 2.377 7 Y HA 0.489 5.039 4.550 0.000 0.000 0.339 7 Y C -0.573 174.805 175.900 -0.869 0.000 1.011 7 Y CA -0.640 57.160 58.100 -0.500 0.000 1.093 7 Y CB 1.301 39.395 38.460 -0.610 0.000 1.201 7 Y HN 0.395 nan 8.280 nan 0.000 0.455 8 F N 3.511 123.194 119.950 -0.444 0.000 2.507 8 F HA 0.603 5.130 4.527 0.000 0.000 0.325 8 F C -1.146 174.283 175.800 -0.618 0.000 1.116 8 F CA -0.985 56.825 58.000 -0.318 0.000 0.930 8 F CB 1.253 40.200 39.000 -0.088 0.000 1.146 8 F HN 0.200 nan 8.300 nan 0.000 0.447 9 F N 0.750 120.823 119.950 0.205 0.000 2.518 9 F HA 0.595 5.122 4.527 0.000 0.000 0.323 9 F C -0.207 175.706 175.800 0.189 0.000 1.129 9 F CA -0.840 57.214 58.000 0.090 0.000 0.920 9 F CB 2.345 41.453 39.000 0.180 0.000 1.160 9 F HN 0.228 nan 8.300 nan 0.000 0.440 10 T N 1.599 116.261 114.554 0.181 0.000 2.841 10 T HA 0.516 4.866 4.350 0.000 0.000 0.285 10 T C -0.708 174.148 174.700 0.260 0.000 0.991 10 T CA -0.795 61.435 62.100 0.218 0.000 0.966 10 T CB 1.599 70.529 68.868 0.103 0.000 0.962 10 T HN 0.441 nan 8.240 nan 0.000 0.438 11 S N 2.114 118.058 115.700 0.406 0.000 2.552 11 S HA 0.634 5.104 4.470 0.000 0.000 0.314 11 S C -0.588 174.164 174.600 0.253 0.000 1.099 11 S CA -0.617 57.848 58.200 0.440 0.000 1.070 11 S CB 1.111 64.692 63.200 0.636 0.000 0.998 11 S HN 0.514 nan 8.310 nan 0.000 0.474 12 V N 3.962 123.997 119.914 0.201 0.000 2.407 12 V HA 0.433 4.554 4.120 0.000 0.000 0.291 12 V C 0.231 176.402 176.094 0.128 0.000 1.018 12 V CA -0.872 61.505 62.300 0.128 0.000 0.842 12 V CB 1.683 33.555 31.823 0.082 0.000 0.996 12 V HN 0.957 nan 8.190 nan 0.000 0.426 13 S N 5.279 121.053 115.700 0.124 0.000 2.576 13 S HA 0.482 4.952 4.470 0.000 0.000 0.276 13 S C 0.108 174.760 174.600 0.086 0.000 1.339 13 S CA -0.559 57.710 58.200 0.116 0.000 1.039 13 S CB 0.668 63.948 63.200 0.133 0.000 0.902 13 S HN 0.718 nan 8.310 nan 0.000 0.516 14 R N 1.410 121.956 120.500 0.076 0.000 2.738 14 R HA 0.282 4.622 4.340 0.000 0.000 0.280 14 R C -2.990 173.341 176.300 0.052 0.000 1.456 14 R CA -1.648 54.486 56.100 0.056 0.000 1.612 14 R CB 0.616 30.947 30.300 0.051 0.000 1.286 14 R HN 0.469 nan 8.270 nan 0.000 0.660 15 P HA -0.082 nan 4.420 nan 0.000 0.258 15 P C 0.879 178.202 177.300 0.037 0.000 1.172 15 P CA 1.327 64.457 63.100 0.049 0.000 0.762 15 P CB 0.577 32.312 31.700 0.058 0.000 0.764 16 G N 3.303 112.121 108.800 0.031 0.000 2.168 16 G HA2 -0.335 3.625 3.960 0.000 0.000 0.263 16 G HA3 -0.335 3.625 3.960 0.000 0.000 0.263 16 G C 1.028 175.942 174.900 0.023 0.000 0.977 16 G CA 0.286 45.401 45.100 0.025 0.000 0.659 16 G HN 0.560 nan 8.290 nan 0.000 0.533 17 R N -0.709 119.807 120.500 0.027 0.000 2.383 17 R HA 0.482 4.822 4.340 0.000 0.000 0.205 17 R C 1.133 177.450 176.300 0.027 0.000 0.875 17 R CA 0.740 56.854 56.100 0.025 0.000 1.039 17 R CB 1.078 31.393 30.300 0.024 0.000 1.267 17 R HN 0.972 nan 8.270 nan 0.000 0.635 18 G N 0.544 109.365 108.800 0.034 0.000 2.313 18 G HA2 0.066 4.027 3.960 0.000 0.000 0.296 18 G HA3 0.066 4.027 3.960 0.000 0.000 0.296 18 G C -1.660 173.270 174.900 0.049 0.000 1.356 18 G CA -0.984 44.139 45.100 0.038 0.000 0.833 18 G HN 0.029 nan 8.290 nan 0.000 0.552 19 E N 1.327 121.560 120.200 0.055 0.000 2.415 19 E HA 0.243 4.593 4.350 0.000 0.000 0.262 19 E C -2.034 174.622 176.600 0.092 0.000 1.038 19 E CA -1.076 55.366 56.400 0.069 0.000 0.921 19 E CB 0.608 30.352 29.700 0.073 0.000 0.950 19 E HN 0.270 nan 8.360 nan 0.000 0.438 20 P HA -0.046 nan 4.420 nan 0.000 0.266 20 P C -0.447 176.964 177.300 0.185 0.000 1.195 20 P CA -0.004 63.181 63.100 0.142 0.000 0.768 20 P CB 0.517 32.314 31.700 0.163 0.000 0.838 21 R N 3.156 123.759 120.500 0.171 0.000 2.370 21 R HA 0.257 4.597 4.340 0.000 0.000 0.309 21 R C -1.179 175.292 176.300 0.286 0.000 1.059 21 R CA 0.005 56.215 56.100 0.183 0.000 0.981 21 R CB -1.008 29.359 30.300 0.112 0.000 0.972 21 R HN 0.371 nan 8.270 nan 0.000 0.437 22 F N 6.165 126.214 119.950 0.164 0.000 2.467 22 F HA 0.569 5.096 4.527 0.000 0.000 0.336 22 F C -0.982 174.959 175.800 0.235 0.000 1.123 22 F CA -1.075 57.059 58.000 0.223 0.000 0.964 22 F CB 0.906 40.058 39.000 0.254 0.000 1.136 22 F HN 0.433 nan 8.300 nan 0.000 0.447 23 I N 5.798 126.100 120.570 -0.447 0.000 2.478 23 I HA 0.613 4.783 4.170 0.000 0.000 0.287 23 I C -0.926 174.885 176.117 -0.511 0.000 1.042 23 I CA -0.792 60.307 61.300 -0.335 0.000 1.067 23 I CB 1.838 39.760 38.000 -0.130 0.000 1.233 23 I HN 0.748 nan 8.210 nan 0.000 0.431 24 A N 6.388 128.986 122.820 -0.369 0.000 2.355 24 A HA 0.925 5.245 4.320 0.000 0.000 0.317 24 A C -0.815 176.640 177.584 -0.216 0.000 1.094 24 A CA -0.578 51.243 52.037 -0.360 0.000 0.764 24 A CB 1.731 20.638 19.000 -0.155 0.000 1.230 24 A HN 0.570 nan 8.150 nan 0.000 0.448 25 V N -0.502 119.273 119.914 -0.233 0.000 2.841 25 V HA 0.965 5.085 4.120 0.000 0.000 0.310 25 V C 0.084 176.120 176.094 -0.097 0.000 1.090 25 V CA -0.153 62.055 62.300 -0.153 0.000 0.930 25 V CB 1.414 33.192 31.823 -0.076 0.000 1.014 25 V HN 1.454 nan 8.190 nan 0.000 0.425 26 G N 1.867 110.441 108.800 -0.377 0.000 2.452 26 G HA2 0.734 4.694 3.960 0.000 0.000 0.324 26 G HA3 0.734 4.694 3.960 0.000 0.000 0.324 26 G C -1.941 172.609 174.900 -0.584 0.000 1.214 26 G CA -0.691 44.035 45.100 -0.622 0.000 0.947 26 G HN 0.685 nan 8.290 nan 0.000 0.478 27 Y N -0.046 120.256 120.300 0.004 0.000 2.524 27 Y HA 0.553 5.103 4.550 0.000 0.000 0.347 27 Y C -0.334 175.820 175.900 0.424 0.000 1.005 27 Y CA -0.811 57.480 58.100 0.319 0.000 1.025 27 Y CB 3.023 41.658 38.460 0.292 0.000 1.275 27 Y HN 0.382 nan 8.280 nan 0.000 0.460 28 V N 4.100 124.364 119.914 0.584 0.000 2.409 28 V HA 0.312 4.432 4.120 0.000 0.000 0.290 28 V C -0.499 175.834 176.094 0.398 0.000 1.017 28 V CA -0.696 61.814 62.300 0.350 0.000 0.841 28 V CB 0.820 32.744 31.823 0.168 0.000 1.003 28 V HN 0.995 nan 8.190 nan 0.000 0.426 29 D N 3.306 123.906 120.400 0.333 0.000 3.528 29 D HA -0.220 4.420 4.640 0.000 0.000 0.163 29 D C 0.509 177.014 176.300 0.340 0.000 1.069 29 D CA 1.661 55.838 54.000 0.295 0.000 1.082 29 D CB -0.256 40.746 40.800 0.337 0.000 0.538 29 D HN 0.663 nan 8.370 nan 0.000 0.579 30 D N 0.585 121.218 120.400 0.388 0.000 2.358 30 D HA 0.120 4.760 4.640 0.000 0.000 0.224 30 D C -0.215 176.543 176.300 0.763 0.000 1.123 30 D CA 0.459 54.737 54.000 0.463 0.000 0.833 30 D CB 0.092 41.054 40.800 0.271 0.000 0.946 30 D HN 0.060 nan 8.370 nan 0.000 0.505 31 T N 1.083 116.063 114.554 0.710 0.000 2.756 31 T HA 0.159 4.510 4.350 0.000 0.000 0.290 31 T C 0.077 175.019 174.700 0.404 0.000 0.985 31 T CA -0.554 61.867 62.100 0.536 0.000 0.955 31 T CB 2.236 71.386 68.868 0.469 0.000 0.930 31 T HN -0.015 nan 8.240 nan 0.000 0.451 32 Q N 2.950 122.783 119.800 0.057 0.000 2.304 32 Q HA 0.293 4.633 4.340 0.000 0.000 0.260 32 Q C -0.168 175.735 176.000 -0.162 0.000 0.965 32 Q CA -0.277 55.235 55.803 -0.485 0.000 0.898 32 Q CB 0.361 28.674 28.738 -0.710 0.000 1.196 32 Q HN 0.848 nan 8.270 nan 0.000 0.402 33 F N 2.563 122.315 119.950 -0.330 0.000 2.778 33 F HA 0.321 4.848 4.527 0.000 0.000 0.314 33 F C -0.418 175.234 175.800 -0.247 0.000 1.073 33 F CA -0.432 57.333 58.000 -0.391 0.000 1.218 33 F CB 0.521 39.202 39.000 -0.532 0.000 1.037 33 F HN 0.199 nan 8.300 nan 0.000 0.594 34 V N 0.588 120.041 119.914 -0.770 0.000 3.049 34 V HA 0.908 5.028 4.120 0.000 0.000 0.309 34 V C -1.187 174.726 176.094 -0.301 0.000 1.148 34 V CA -1.181 60.882 62.300 -0.395 0.000 0.990 34 V CB 1.923 33.547 31.823 -0.332 0.000 1.039 34 V HN 0.551 nan 8.190 nan 0.000 0.430 35 R N 1.829 122.261 120.500 -0.113 0.000 2.643 35 R HA 0.821 5.161 4.340 0.000 0.000 0.269 35 R C -2.014 174.316 176.300 0.050 0.000 1.037 35 R CA -0.577 55.476 56.100 -0.078 0.000 0.894 35 R CB 1.519 31.743 30.300 -0.126 0.000 1.238 35 R HN 0.965 nan 8.270 nan 0.000 0.459 36 F N 1.689 121.600 119.950 -0.065 0.000 2.539 36 F HA 0.542 5.069 4.527 0.000 0.000 0.318 36 F C -1.443 174.357 175.800 -0.001 0.000 1.135 36 F CA -0.678 57.327 58.000 0.008 0.000 0.915 36 F CB 2.241 41.300 39.000 0.099 0.000 1.176 36 F HN 0.709 nan 8.300 nan 0.000 0.440 37 D N 3.044 123.019 120.400 -0.709 0.000 2.542 37 D HA 0.161 4.801 4.640 0.000 0.000 0.252 37 D C 0.665 176.658 176.300 -0.513 0.000 1.222 37 D CA -0.010 53.752 54.000 -0.396 0.000 0.895 37 D CB 2.017 42.673 40.800 -0.240 0.000 1.207 37 D HN 0.569 nan 8.370 nan 0.000 0.558 38 S N 2.408 118.031 115.700 -0.129 0.000 2.462 38 S HA -0.187 4.283 4.470 0.000 0.000 0.243 38 S C 0.976 175.562 174.600 -0.024 0.000 1.003 38 S CA 0.936 59.167 58.200 0.052 0.000 0.970 38 S CB 0.144 63.523 63.200 0.298 0.000 0.762 38 S HN 0.379 nan 8.310 nan 0.000 0.510 39 D N 1.610 121.973 120.400 -0.061 0.000 2.354 39 D HA 0.444 5.084 4.640 0.000 0.000 0.209 39 D C 0.892 177.142 176.300 -0.083 0.000 1.015 39 D CA 0.518 54.490 54.000 -0.047 0.000 0.867 39 D CB 0.146 40.929 40.800 -0.029 0.000 0.933 39 D HN 0.584 nan 8.370 nan 0.000 0.520 40 A N 0.311 123.041 122.820 -0.150 0.000 2.346 40 A HA 0.525 4.845 4.320 0.000 0.000 0.252 40 A C 1.467 178.980 177.584 -0.118 0.000 1.089 40 A CA 0.371 52.319 52.037 -0.148 0.000 0.797 40 A CB 0.580 19.453 19.000 -0.212 0.000 1.047 40 A HN 0.119 nan 8.150 nan 0.000 0.494 41 A N 0.216 122.981 122.820 -0.092 0.000 1.970 41 A HA 0.043 4.363 4.320 0.000 0.000 0.216 41 A C 2.345 179.894 177.584 -0.058 0.000 1.170 41 A CA 1.892 53.891 52.037 -0.063 0.000 0.645 41 A CB -0.935 18.034 19.000 -0.052 0.000 0.816 41 A HN 1.585 nan 8.150 nan 0.000 0.447 42 S N -1.644 114.009 115.700 -0.078 0.000 2.406 42 S HA -0.152 4.318 4.470 0.000 0.000 0.228 42 S C 0.917 175.510 174.600 -0.012 0.000 1.020 42 S CA 1.139 59.308 58.200 -0.053 0.000 0.965 42 S CB -0.274 62.883 63.200 -0.071 0.000 0.798 42 S HN 0.504 nan 8.310 nan 0.000 0.488 43 Q N 0.325 120.098 119.800 -0.046 0.000 2.481 43 Q HA -0.140 4.200 4.340 0.000 0.000 0.272 43 Q C -0.472 175.712 176.000 0.306 0.000 1.157 43 Q CA 1.023 56.877 55.803 0.086 0.000 0.935 43 Q CB -1.610 27.197 28.738 0.116 0.000 1.338 43 Q HN 0.767 nan 8.270 nan 0.000 0.494 44 R N -0.756 119.886 120.500 0.236 0.000 2.836 44 R HA 0.598 4.939 4.340 0.000 0.000 0.269 44 R C -0.070 176.473 176.300 0.406 0.000 1.010 44 R CA -1.267 55.022 56.100 0.315 0.000 0.930 44 R CB 0.827 31.214 30.300 0.145 0.000 1.218 44 R HN 0.076 nan 8.270 nan 0.000 0.473 45 M N 1.851 121.695 119.600 0.407 0.000 2.219 45 M HA 0.109 4.589 4.480 0.000 0.000 0.353 45 M C -0.755 175.732 176.300 0.311 0.000 1.304 45 M CA 0.952 56.488 55.300 0.394 0.000 1.115 45 M CB 0.412 33.184 32.600 0.286 0.000 1.664 45 M HN 0.399 nan 8.290 nan 0.000 0.459 46 E N 6.342 126.650 120.200 0.181 0.000 2.235 46 E HA 0.565 4.915 4.350 0.000 0.000 0.265 46 E C -2.536 174.106 176.600 0.070 0.000 0.940 46 E CA -2.104 54.298 56.400 0.003 0.000 0.819 46 E CB 1.142 30.791 29.700 -0.086 0.000 1.206 46 E HN 0.495 nan 8.360 nan 0.000 0.409 47 P HA 0.212 nan 4.420 nan 0.000 0.284 47 P C -0.336 176.919 177.300 -0.075 0.000 1.253 47 P CA -0.361 62.767 63.100 0.047 0.000 0.800 47 P CB 1.277 32.940 31.700 -0.062 0.000 0.961 48 R N 0.771 121.204 120.500 -0.113 0.000 2.539 48 R HA 0.416 4.756 4.340 0.000 0.000 0.342 48 R C -0.081 176.096 176.300 -0.206 0.000 0.941 48 R CA -0.178 55.825 56.100 -0.162 0.000 1.146 48 R CB 0.863 31.049 30.300 -0.190 0.000 1.541 48 R HN 0.575 nan 8.270 nan 0.000 0.525 49 A N 1.044 123.675 122.820 -0.315 0.000 2.374 49 A HA 0.604 4.924 4.320 0.000 0.000 0.305 49 A C -2.181 175.056 177.584 -0.578 0.000 1.053 49 A CA -1.331 50.387 52.037 -0.531 0.000 0.726 49 A CB 1.837 20.243 19.000 -0.990 0.000 1.229 49 A HN -0.188 nan 8.150 nan 0.000 0.431 50 P HA -0.202 nan 4.420 nan 0.000 0.216 50 P C 1.420 178.646 177.300 -0.123 0.000 1.157 50 P CA 2.080 65.080 63.100 -0.168 0.000 0.880 50 P CB -0.088 31.594 31.700 -0.030 0.000 0.791 51 W N -1.132 120.197 121.300 0.048 0.000 2.538 51 W HA -0.020 4.640 4.660 0.000 0.000 0.254 51 W C 1.342 177.900 176.519 0.065 0.000 1.249 51 W CA -0.010 57.362 57.345 0.045 0.000 1.253 51 W CB -1.524 27.946 29.460 0.017 0.000 1.130 51 W HN -0.047 nan 8.180 nan 0.000 0.618 52 I N 1.914 122.346 120.570 -0.230 0.000 2.830 52 I HA -0.135 4.035 4.170 0.000 0.000 0.263 52 I C 2.120 178.365 176.117 0.213 0.000 1.230 52 I CA 1.234 62.511 61.300 -0.037 0.000 1.480 52 I CB -0.358 37.563 38.000 -0.131 0.000 1.095 52 I HN -0.224 nan 8.210 nan 0.000 0.455 53 E N 0.229 120.550 120.200 0.203 0.000 2.478 53 E HA -0.162 4.188 4.350 0.000 0.000 0.198 53 E C 1.749 178.495 176.600 0.242 0.000 1.046 53 E CA 0.421 56.989 56.400 0.280 0.000 0.870 53 E CB -0.072 29.713 29.700 0.142 0.000 0.818 53 E HN 0.647 nan 8.360 nan 0.000 0.527 54 Q N 0.281 120.200 119.800 0.197 0.000 2.488 54 Q HA -0.047 4.293 4.340 0.000 0.000 0.211 54 Q C 0.167 176.242 176.000 0.126 0.000 0.967 54 Q CA 0.451 56.350 55.803 0.159 0.000 0.926 54 Q CB 0.341 29.179 28.738 0.166 0.000 0.992 54 Q HN 0.119 nan 8.270 nan 0.000 0.506 55 E N 0.094 120.351 120.200 0.095 0.000 2.349 55 E HA 0.250 4.601 4.350 0.000 0.000 0.265 55 E C 0.123 176.817 176.600 0.156 0.000 1.064 55 E CA -0.068 56.316 56.400 -0.027 0.000 0.886 55 E CB 0.988 30.349 29.700 -0.566 0.000 1.036 55 E HN 0.184 nan 8.360 nan 0.000 0.413 56 G N 1.253 110.146 108.800 0.155 0.000 2.557 56 G HA2 0.231 4.192 3.960 0.000 0.000 0.292 56 G HA3 0.231 4.192 3.960 0.000 0.000 0.292 56 G C -1.700 173.402 174.900 0.336 0.000 1.237 56 G CA -1.022 44.218 45.100 0.233 0.000 0.978 56 G HN 0.266 nan 8.290 nan 0.000 0.498 57 P HA -0.079 nan 4.420 nan 0.000 0.216 57 P C 1.471 178.951 177.300 0.299 0.000 1.150 57 P CA 1.244 64.555 63.100 0.352 0.000 0.843 57 P CB 0.274 32.105 31.700 0.218 0.000 0.787 58 E N -2.199 118.131 120.200 0.217 0.000 2.204 58 E HA -0.211 4.139 4.350 0.000 0.000 0.194 58 E C 1.847 178.536 176.600 0.148 0.000 0.989 58 E CA 0.594 57.095 56.400 0.168 0.000 0.824 58 E CB -0.478 29.311 29.700 0.148 0.000 0.756 58 E HN 0.296 nan 8.360 nan 0.000 0.477 59 Y N -0.273 120.018 120.300 -0.015 0.000 2.145 59 Y HA -0.255 4.295 4.550 0.000 0.000 0.286 59 Y C 1.497 177.252 175.900 -0.242 0.000 1.145 59 Y CA 1.778 59.763 58.100 -0.192 0.000 1.148 59 Y CB -0.458 37.756 38.460 -0.410 0.000 0.981 59 Y HN 0.080 nan 8.280 nan 0.000 0.507 60 W N 0.822 122.216 121.300 0.157 0.000 2.363 60 W HA -0.156 4.504 4.660 0.000 0.000 0.296 60 W C 2.084 178.592 176.519 -0.019 0.000 1.212 60 W CA 0.913 58.282 57.345 0.041 0.000 1.260 60 W CB -0.312 29.224 29.460 0.126 0.000 1.131 60 W HN 0.065 nan 8.180 nan 0.000 0.530 61 D N -0.426 120.087 120.400 0.188 0.000 2.117 61 D HA -0.105 4.535 4.640 0.000 0.000 0.198 61 D C 2.386 178.695 176.300 0.014 0.000 0.982 61 D CA 1.783 55.845 54.000 0.105 0.000 0.828 61 D CB -1.065 39.794 40.800 0.098 0.000 0.967 61 D HN 0.252 nan 8.370 nan 0.000 0.464 62 G N 0.928 109.702 108.800 -0.044 0.000 2.394 62 G HA2 -0.195 3.765 3.960 0.000 0.000 0.215 62 G HA3 -0.195 3.765 3.960 0.000 0.000 0.215 62 G C 1.553 176.339 174.900 -0.189 0.000 1.165 62 G CA 0.295 45.334 45.100 -0.102 0.000 0.784 62 G HN 0.096 nan 8.290 nan 0.000 0.535 63 E N 0.599 120.604 120.200 -0.326 0.000 2.150 63 E HA -0.069 4.281 4.350 0.000 0.000 0.193 63 E C 2.739 179.227 176.600 -0.187 0.000 0.985 63 E CA 1.128 57.312 56.400 -0.360 0.000 0.814 63 E CB -0.627 28.713 29.700 -0.600 0.000 0.752 63 E HN 0.321 nan 8.360 nan 0.000 0.466 64 T N 1.052 115.564 114.554 -0.071 0.000 2.737 64 T HA -0.141 4.209 4.350 0.000 0.000 0.265 64 T C 1.962 176.597 174.700 -0.107 0.000 1.038 64 T CA 1.401 63.489 62.100 -0.020 0.000 1.144 64 T CB -0.071 68.850 68.868 0.088 0.000 0.866 64 T HN 0.161 nan 8.240 nan 0.000 0.434 65 R N 1.271 121.722 120.500 -0.082 0.000 2.080 65 R HA -0.106 4.234 4.340 0.000 0.000 0.236 65 R C 2.322 178.548 176.300 -0.124 0.000 1.137 65 R CA 1.584 57.631 56.100 -0.088 0.000 0.943 65 R CB -0.109 30.156 30.300 -0.057 0.000 0.846 65 R HN 0.305 nan 8.270 nan 0.000 0.431 66 K N -0.062 120.260 120.400 -0.130 0.000 2.063 66 K HA -0.129 4.191 4.320 0.000 0.000 0.208 66 K C 2.040 178.566 176.600 -0.124 0.000 1.048 66 K CA 1.510 57.733 56.287 -0.106 0.000 0.928 66 K CB -0.359 32.060 32.500 -0.135 0.000 0.713 66 K HN 0.109 nan 8.250 nan 0.000 0.442 67 V N 1.823 121.572 119.914 -0.274 0.000 2.626 67 V HA -0.226 3.894 4.120 0.000 0.000 0.252 67 V C 1.855 177.674 176.094 -0.459 0.000 1.067 67 V CA 1.709 63.787 62.300 -0.370 0.000 1.081 67 V CB -0.222 31.369 31.823 -0.388 0.000 0.686 67 V HN 0.261 nan 8.190 nan 0.000 0.468 68 K N -0.349 119.795 120.400 -0.426 0.000 2.155 68 K HA 0.033 4.353 4.320 0.000 0.000 0.203 68 K C 2.209 178.621 176.600 -0.314 0.000 1.052 68 K CA 1.150 57.188 56.287 -0.415 0.000 0.948 68 K CB -0.283 32.066 32.500 -0.251 0.000 0.728 68 K HN 0.529 nan 8.250 nan 0.000 0.448 69 A N 0.791 123.489 122.820 -0.204 0.000 1.930 69 A HA -0.177 4.143 4.320 0.000 0.000 0.217 69 A C 1.595 179.041 177.584 -0.230 0.000 1.175 69 A CA 1.458 53.390 52.037 -0.175 0.000 0.627 69 A CB -0.629 18.295 19.000 -0.127 0.000 0.815 69 A HN 0.253 nan 8.150 nan 0.000 0.443 70 H N -0.923 117.906 119.070 -0.401 0.000 2.357 70 H HA -0.049 4.507 4.556 0.000 0.000 0.301 70 H C 2.599 177.520 175.328 -0.679 0.000 1.082 70 H CA 1.497 57.257 56.048 -0.480 0.000 1.342 70 H CB -0.233 29.218 29.762 -0.518 0.000 1.389 70 H HN 0.479 nan 8.280 nan 0.000 0.511 71 S N -0.096 115.060 115.700 -0.906 0.000 2.356 71 S HA -0.204 4.266 4.470 0.000 0.000 0.223 71 S C 1.984 176.314 174.600 -0.449 0.000 1.032 71 S CA 1.300 58.768 58.200 -1.219 0.000 1.005 71 S CB -0.069 62.418 63.200 -1.189 0.000 0.867 71 S HN 0.480 nan 8.310 nan 0.000 0.449 72 Q N -0.148 119.467 119.800 -0.308 0.000 2.030 72 Q HA -0.124 4.216 4.340 0.000 0.000 0.204 72 Q C 2.362 178.305 176.000 -0.096 0.000 0.986 72 Q CA 1.986 57.694 55.803 -0.160 0.000 0.843 72 Q CB -0.783 27.871 28.738 -0.139 0.000 0.904 72 Q HN 0.516 nan 8.270 nan 0.000 0.420 73 T N 0.190 114.679 114.554 -0.108 0.000 2.635 73 T HA -0.199 4.151 4.350 0.000 0.000 0.267 73 T C 1.565 176.321 174.700 0.094 0.000 1.040 73 T CA 1.801 63.880 62.100 -0.036 0.000 1.156 73 T CB -0.398 68.416 68.868 -0.090 0.000 0.863 73 T HN 0.326 nan 8.240 nan 0.000 0.430 74 H N 0.569 119.619 119.070 -0.034 0.000 2.352 74 H HA 0.038 4.594 4.556 0.000 0.000 0.299 74 H C 2.446 177.819 175.328 0.075 0.000 1.097 74 H CA 1.485 57.595 56.048 0.104 0.000 1.311 74 H CB -0.197 29.688 29.762 0.203 0.000 1.377 74 H HN 0.197 nan 8.280 nan 0.000 0.504 75 R N 0.192 120.773 120.500 0.134 0.000 2.073 75 R HA -0.118 4.222 4.340 0.000 0.000 0.234 75 R C 2.034 178.354 176.300 0.033 0.000 1.134 75 R CA 1.560 57.706 56.100 0.076 0.000 0.952 75 R CB -0.237 30.079 30.300 0.027 0.000 0.850 75 R HN 0.173 nan 8.270 nan 0.000 0.433 76 V N 1.450 121.369 119.914 0.008 0.000 2.343 76 V HA -0.231 3.889 4.120 0.000 0.000 0.247 76 V C 1.668 177.731 176.094 -0.051 0.000 1.051 76 V CA 2.046 64.331 62.300 -0.026 0.000 1.036 76 V CB -0.539 31.264 31.823 -0.035 0.000 0.654 76 V HN 0.345 nan 8.190 nan 0.000 0.451 77 D N 0.222 120.607 120.400 -0.026 0.000 2.149 77 D HA -0.144 4.496 4.640 0.000 0.000 0.198 77 D C 2.142 178.368 176.300 -0.123 0.000 0.990 77 D CA 1.100 55.058 54.000 -0.070 0.000 0.839 77 D CB -0.318 40.504 40.800 0.036 0.000 0.948 77 D HN 0.340 nan 8.370 nan 0.000 0.460 78 L N 0.507 121.709 121.223 -0.034 0.000 2.012 78 L HA -0.146 4.194 4.340 0.000 0.000 0.210 78 L C 2.547 179.380 176.870 -0.063 0.000 1.073 78 L CA 1.626 56.468 54.840 0.004 0.000 0.748 78 L CB -0.741 41.364 42.059 0.077 0.000 0.891 78 L HN 0.119 nan 8.230 nan 0.000 0.431 79 G N -1.157 107.597 108.800 -0.076 0.000 2.433 79 G HA2 -0.237 3.723 3.960 0.000 0.000 0.216 79 G HA3 -0.237 3.723 3.960 0.000 0.000 0.216 79 G C 1.525 176.304 174.900 -0.202 0.000 1.186 79 G CA 1.192 46.230 45.100 -0.104 0.000 0.779 79 G HN 0.274 nan 8.290 nan 0.000 0.543 80 T N 1.594 115.982 114.554 -0.278 0.000 2.635 80 T HA -0.137 4.213 4.350 0.000 0.000 0.267 80 T C 2.427 176.677 174.700 -0.750 0.000 1.040 80 T CA 1.338 63.133 62.100 -0.509 0.000 1.156 80 T CB -0.357 68.203 68.868 -0.513 0.000 0.863 80 T HN 0.134 nan 8.240 nan 0.000 0.430 81 L N 0.405 121.254 121.223 -0.623 0.000 2.083 81 L HA -0.106 4.234 4.340 0.000 0.000 0.209 81 L C 2.905 179.594 176.870 -0.301 0.000 1.083 81 L CA 1.332 55.799 54.840 -0.622 0.000 0.752 81 L CB -0.543 40.927 42.059 -0.982 0.000 0.899 81 L HN 0.203 nan 8.230 nan 0.000 0.433 82 R N 0.361 120.734 120.500 -0.212 0.000 2.083 82 R HA -0.175 4.165 4.340 0.000 0.000 0.237 82 R C 2.227 178.498 176.300 -0.048 0.000 1.137 82 R CA 1.779 57.825 56.100 -0.089 0.000 0.951 82 R CB -0.550 29.682 30.300 -0.114 0.000 0.851 82 R HN 0.401 nan 8.270 nan 0.000 0.434 83 G N -0.135 108.592 108.800 -0.121 0.000 2.421 83 G HA2 -0.271 3.689 3.960 0.000 0.000 0.216 83 G HA3 -0.271 3.689 3.960 0.000 0.000 0.216 83 G C 1.071 175.980 174.900 0.016 0.000 1.171 83 G CA 0.677 45.738 45.100 -0.065 0.000 0.775 83 G HN 0.295 nan 8.290 nan 0.000 0.543 84 Y N 0.324 120.507 120.300 -0.194 0.000 2.102 84 Y HA -0.146 4.404 4.550 0.000 0.000 0.280 84 Y C 2.289 177.978 175.900 -0.351 0.000 1.178 84 Y CA 0.504 58.405 58.100 -0.332 0.000 1.146 84 Y CB -1.030 37.104 38.460 -0.543 0.000 0.968 84 Y HN 0.329 nan 8.280 nan 0.000 0.504 85 Y N -0.014 120.366 120.300 0.133 0.000 2.462 85 Y HA 0.097 4.647 4.550 0.000 0.000 0.293 85 Y C 1.064 177.002 175.900 0.063 0.000 1.195 85 Y CA -0.138 58.023 58.100 0.102 0.000 1.276 85 Y CB -0.971 37.575 38.460 0.144 0.000 1.082 85 Y HN 0.145 nan 8.280 nan 0.000 0.514 86 N N 1.450 120.228 118.700 0.129 0.000 2.707 86 N HA -0.255 4.485 4.740 0.000 0.000 0.253 86 N C -0.709 174.851 175.510 0.083 0.000 0.998 86 N CA 0.579 53.678 53.050 0.081 0.000 0.751 86 N CB -0.606 37.921 38.487 0.067 0.000 0.920 86 N HN 0.517 nan 8.380 nan 0.000 0.539 87 Q N -0.495 119.351 119.800 0.077 0.000 2.212 87 Q HA 0.407 4.747 4.340 0.000 0.000 0.238 87 Q C 0.387 176.401 176.000 0.023 0.000 0.955 87 Q CA -0.405 55.429 55.803 0.051 0.000 0.906 87 Q CB 0.927 29.662 28.738 -0.005 0.000 1.215 87 Q HN 0.509 nan 8.270 nan 0.000 0.478 88 S N -0.274 115.454 115.700 0.046 0.000 2.564 88 S HA 0.054 4.524 4.470 0.000 0.000 0.278 88 S C 0.406 175.029 174.600 0.040 0.000 1.333 88 S CA -0.513 57.713 58.200 0.044 0.000 1.048 88 S CB 0.844 64.078 63.200 0.056 0.000 0.900 88 S HN 0.645 nan 8.310 nan 0.000 0.505 89 E N 1.506 121.723 120.200 0.029 0.000 2.472 89 E HA -0.042 4.308 4.350 0.000 0.000 0.200 89 E C 1.886 178.516 176.600 0.050 0.000 1.046 89 E CA 0.711 57.129 56.400 0.029 0.000 0.871 89 E CB -0.216 29.495 29.700 0.018 0.000 0.806 89 E HN 0.828 nan 8.360 nan 0.000 0.533 90 A N 1.308 124.163 122.820 0.058 0.000 1.903 90 A HA 0.124 4.444 4.320 0.000 0.000 0.213 90 A C 1.595 179.227 177.584 0.080 0.000 1.185 90 A CA 0.738 52.810 52.037 0.058 0.000 0.628 90 A CB -0.470 18.558 19.000 0.045 0.000 0.830 90 A HN 0.256 nan 8.150 nan 0.000 0.446 91 G N -0.192 108.681 108.800 0.121 0.000 2.544 91 G HA2 0.372 4.332 3.960 0.000 0.000 0.242 91 G HA3 0.372 4.332 3.960 0.000 0.000 0.242 91 G C 0.129 175.145 174.900 0.193 0.000 1.247 91 G CA 0.553 45.737 45.100 0.140 0.000 0.840 91 G HN 0.406 nan 8.290 nan 0.000 0.578 92 S N 0.381 116.102 115.700 0.035 0.000 2.513 92 S HA 0.482 4.952 4.470 0.000 0.000 0.276 92 S C -0.480 174.012 174.600 -0.180 0.000 1.254 92 S CA -0.595 57.612 58.200 0.012 0.000 1.053 92 S CB 0.259 63.437 63.200 -0.036 0.000 0.958 92 S HN 0.614 nan 8.310 nan 0.000 0.491 93 H N 1.397 120.456 119.070 -0.020 0.000 2.821 93 H HA 0.529 5.086 4.556 0.000 0.000 0.373 93 H C -0.324 174.969 175.328 -0.058 0.000 1.165 93 H CA -0.429 55.566 56.048 -0.088 0.000 1.154 93 H CB 1.992 31.728 29.762 -0.043 0.000 1.765 93 H HN 0.541 nan 8.280 nan 0.000 0.549 94 T N 1.668 116.176 114.554 -0.077 0.000 2.888 94 T HA 0.558 4.909 4.350 0.000 0.000 0.284 94 T C -0.717 173.989 174.700 0.011 0.000 1.017 94 T CA -0.700 61.388 62.100 -0.020 0.000 1.022 94 T CB 1.324 70.156 68.868 -0.060 0.000 1.013 94 T HN 0.201 nan 8.240 nan 0.000 0.465 95 V N 2.822 122.776 119.914 0.066 0.000 2.525 95 V HA 0.441 4.561 4.120 0.000 0.000 0.299 95 V C -0.741 175.391 176.094 0.063 0.000 1.034 95 V CA -0.715 61.569 62.300 -0.027 0.000 0.863 95 V CB 1.888 33.639 31.823 -0.121 0.000 0.999 95 V HN 0.825 nan 8.190 nan 0.000 0.423 96 Q N 3.642 123.457 119.800 0.025 0.000 2.353 96 Q HA 0.701 5.041 4.340 0.000 0.000 0.268 96 Q C -0.712 175.493 176.000 0.343 0.000 1.045 96 Q CA -0.631 55.306 55.803 0.223 0.000 0.811 96 Q CB 3.098 31.939 28.738 0.170 0.000 1.305 96 Q HN 0.655 nan 8.270 nan 0.000 0.447 97 R N 2.498 123.340 120.500 0.570 0.000 2.725 97 R HA 0.667 5.007 4.340 0.000 0.000 0.277 97 R C -1.717 174.878 176.300 0.491 0.000 0.987 97 R CA -0.633 55.847 56.100 0.633 0.000 0.901 97 R CB 1.617 32.418 30.300 0.835 0.000 1.207 97 R HN 0.582 nan 8.270 nan 0.000 0.463 98 M N 4.778 124.558 119.600 0.300 0.000 2.322 98 M HA 0.314 4.794 4.480 0.000 0.000 0.285 98 M C -2.193 174.232 176.300 0.209 0.000 1.119 98 M CA -0.583 54.752 55.300 0.057 0.000 0.953 98 M CB 1.869 34.428 32.600 -0.068 0.000 1.701 98 M HN 0.721 nan 8.290 nan 0.000 0.479 99 Y N 1.628 122.068 120.300 0.233 0.000 2.609 99 Y HA 0.944 5.494 4.550 0.000 0.000 0.336 99 Y C -0.564 175.511 175.900 0.293 0.000 1.129 99 Y CA -0.538 57.773 58.100 0.353 0.000 1.040 99 Y CB 1.132 39.895 38.460 0.505 0.000 1.310 99 Y HN 0.939 nan 8.280 nan 0.000 0.460 100 G N -0.578 108.418 108.800 0.326 0.000 2.321 100 G HA2 0.513 4.473 3.960 0.000 0.000 0.296 100 G HA3 0.513 4.473 3.960 0.000 0.000 0.296 100 G C -1.625 172.975 174.900 -0.499 0.000 1.287 100 G CA -0.386 44.785 45.100 0.119 0.000 0.846 100 G HN 1.674 nan 8.290 nan 0.000 0.508 101 c N -1.020 117.482 118.600 -0.164 0.000 3.090 101 c HA 0.908 5.478 4.570 0.000 0.000 0.305 101 c C -1.459 172.686 174.090 0.092 0.000 1.292 101 c CA -1.191 55.074 56.329 -0.108 0.000 1.482 101 c CB 1.737 44.302 42.510 0.091 0.000 1.897 101 c HN 0.714 nan 8.230 nan 0.000 0.469 102 D N 1.026 121.472 120.400 0.077 0.000 2.350 102 D HA 0.677 5.317 4.640 0.000 0.000 0.245 102 D C -0.312 175.983 176.300 -0.008 0.000 1.036 102 D CA -0.062 53.984 54.000 0.077 0.000 0.848 102 D CB 2.130 42.980 40.800 0.084 0.000 1.307 102 D HN 0.975 nan 8.370 nan 0.000 0.469 103 V N -1.276 118.668 119.914 0.049 0.000 2.823 103 V HA 0.947 5.067 4.120 0.000 0.000 0.312 103 V C 0.610 176.766 176.094 0.103 0.000 1.072 103 V CA -0.815 61.531 62.300 0.077 0.000 0.937 103 V CB 1.536 33.435 31.823 0.128 0.000 1.013 103 V HN 0.498 nan 8.190 nan 0.000 0.430 104 G N 1.308 110.174 108.800 0.111 0.000 2.516 104 G HA2 0.359 4.319 3.960 0.000 0.000 0.276 104 G HA3 0.359 4.319 3.960 0.000 0.000 0.276 104 G C 0.806 175.834 174.900 0.213 0.000 1.390 104 G CA 0.173 45.336 45.100 0.105 0.000 1.050 104 G HN 0.963 nan 8.290 nan 0.000 0.519 105 S N 0.053 115.838 115.700 0.141 0.000 2.447 105 S HA -0.106 4.364 4.470 0.000 0.000 0.233 105 S C 1.715 176.388 174.600 0.120 0.000 1.006 105 S CA 1.553 59.852 58.200 0.165 0.000 0.957 105 S CB -0.185 63.049 63.200 0.057 0.000 0.773 105 S HN 0.748 nan 8.310 nan 0.000 0.507 106 D N -1.302 119.155 120.400 0.095 0.000 2.339 106 D HA -0.050 4.590 4.640 0.000 0.000 0.217 106 D C -0.295 176.090 176.300 0.143 0.000 1.050 106 D CA -0.199 53.800 54.000 -0.001 0.000 0.856 106 D CB -0.476 40.328 40.800 0.007 0.000 0.922 106 D HN 0.299 nan 8.370 nan 0.000 0.518 107 W N 0.826 122.157 121.300 0.052 0.000 4.706 107 W HA -0.232 4.428 4.660 0.000 0.000 0.366 107 W C -0.286 176.261 176.519 0.047 0.000 1.382 107 W CA -0.563 56.815 57.345 0.055 0.000 0.832 107 W CB -2.675 26.800 29.460 0.025 0.000 2.504 107 W HN 0.125 nan 8.180 nan 0.000 1.403 108 R N -0.199 120.447 120.500 0.244 0.000 2.787 108 R HA 0.558 4.898 4.340 0.000 0.000 0.271 108 R C 0.128 176.539 176.300 0.185 0.000 0.993 108 R CA -1.360 54.852 56.100 0.187 0.000 0.993 108 R CB 0.962 31.344 30.300 0.137 0.000 1.155 108 R HN -0.130 nan 8.270 nan 0.000 0.486 109 F N 2.210 122.191 119.950 0.051 0.000 2.590 109 F HA -0.074 4.453 4.527 0.000 0.000 0.389 109 F C 0.409 176.236 175.800 0.045 0.000 1.049 109 F CA 0.560 58.582 58.000 0.037 0.000 1.199 109 F CB 0.387 39.394 39.000 0.011 0.000 1.058 109 F HN 0.407 nan 8.300 nan 0.000 0.556 110 L N 5.378 126.167 121.223 -0.723 0.000 2.435 110 L HA 0.277 4.617 4.340 0.000 0.000 0.195 110 L C 0.237 176.546 176.870 -0.936 0.000 1.072 110 L CA 0.019 54.514 54.840 -0.575 0.000 0.833 110 L CB 0.078 41.986 42.059 -0.251 0.000 1.081 110 L HN 0.657 nan 8.230 nan 0.000 0.485 111 R N -1.061 118.820 120.500 -1.032 0.000 2.692 111 R HA 0.618 4.958 4.340 0.000 0.000 0.269 111 R C -1.064 175.133 176.300 -0.172 0.000 1.030 111 R CA -0.702 55.051 56.100 -0.577 0.000 0.882 111 R CB 1.290 31.541 30.300 -0.082 0.000 1.250 111 R HN -0.053 nan 8.270 nan 0.000 0.465 112 G N 0.576 109.497 108.800 0.201 0.000 2.630 112 G HA2 0.774 4.735 3.960 0.000 0.000 0.296 112 G HA3 0.774 4.735 3.960 0.000 0.000 0.296 112 G C -1.745 173.209 174.900 0.090 0.000 1.285 112 G CA -0.950 44.193 45.100 0.072 0.000 0.958 112 G HN 0.641 nan 8.290 nan 0.000 0.479 113 Y N -1.949 118.513 120.300 0.270 0.000 2.604 113 Y HA 0.715 5.265 4.550 0.000 0.000 0.331 113 Y C -1.218 174.912 175.900 0.383 0.000 1.158 113 Y CA -1.520 56.736 58.100 0.260 0.000 1.056 113 Y CB 1.497 40.074 38.460 0.196 0.000 1.330 113 Y HN 0.826 nan 8.280 nan 0.000 0.457 114 H N 0.834 120.161 119.070 0.429 0.000 3.181 114 H HA 0.535 5.091 4.556 0.000 0.000 0.331 114 H C -1.765 173.857 175.328 0.491 0.000 0.988 114 H CA -0.333 55.992 56.048 0.460 0.000 1.449 114 H CB 1.409 31.375 29.762 0.340 0.000 1.749 114 H HN 0.783 nan 8.280 nan 0.000 0.501 115 Q N 3.402 123.303 119.800 0.169 0.000 2.345 115 Q HA 0.347 4.687 4.340 0.000 0.000 0.268 115 Q C -1.550 174.633 176.000 0.306 0.000 1.054 115 Q CA -1.169 54.795 55.803 0.267 0.000 0.835 115 Q CB 2.947 31.840 28.738 0.258 0.000 1.339 115 Q HN 0.528 nan 8.270 nan 0.000 0.447 116 Y N 0.477 120.928 120.300 0.253 0.000 2.406 116 Y HA 0.693 5.243 4.550 0.000 0.000 0.340 116 Y C -1.384 174.700 175.900 0.308 0.000 0.975 116 Y CA -0.866 57.406 58.100 0.287 0.000 1.056 116 Y CB 1.690 40.393 38.460 0.405 0.000 1.210 116 Y HN 0.755 nan 8.280 nan 0.000 0.448 117 A N 4.224 127.039 122.820 -0.008 0.000 2.430 117 A HA 0.744 5.064 4.320 0.000 0.000 0.300 117 A C -2.544 174.977 177.584 -0.106 0.000 1.124 117 A CA -0.646 51.408 52.037 0.030 0.000 0.766 117 A CB 1.466 20.516 19.000 0.084 0.000 1.328 117 A HN 0.649 nan 8.150 nan 0.000 0.424 118 Y N 0.922 121.140 120.300 -0.137 0.000 2.331 118 Y HA 0.410 4.960 4.550 0.000 0.000 0.326 118 Y C -0.428 175.416 175.900 -0.093 0.000 1.020 118 Y CA -1.043 56.947 58.100 -0.183 0.000 1.136 118 Y CB 1.074 39.402 38.460 -0.220 0.000 1.157 118 Y HN 0.882 nan 8.280 nan 0.000 0.444 119 D N 4.454 124.597 120.400 -0.427 0.000 2.772 119 D HA -0.179 4.461 4.640 0.000 0.000 0.233 119 D C 1.103 177.294 176.300 -0.182 0.000 1.143 119 D CA 1.893 55.669 54.000 -0.375 0.000 0.700 119 D CB -1.168 39.318 40.800 -0.522 0.000 1.076 119 D HN 1.323 nan 8.370 nan 0.000 0.430 120 G N -0.498 108.244 108.800 -0.096 0.000 2.148 120 G HA2 -0.345 3.615 3.960 0.000 0.000 0.254 120 G HA3 -0.345 3.615 3.960 0.000 0.000 0.254 120 G C 0.192 175.088 174.900 -0.006 0.000 0.981 120 G CA 0.802 45.879 45.100 -0.039 0.000 0.670 120 G HN 0.481 nan 8.290 nan 0.000 0.528 121 K N 0.270 120.678 120.400 0.014 0.000 2.371 121 K HA 0.393 4.714 4.320 0.000 0.000 0.251 121 K C -0.932 175.741 176.600 0.121 0.000 0.934 121 K CA -1.156 55.163 56.287 0.055 0.000 0.798 121 K CB 1.394 33.918 32.500 0.039 0.000 1.204 121 K HN 0.026 nan 8.250 nan 0.000 0.427 122 D N 1.656 122.130 120.400 0.123 0.000 2.533 122 D HA -0.106 4.534 4.640 0.000 0.000 0.236 122 D C 0.028 176.458 176.300 0.217 0.000 1.137 122 D CA 0.820 54.918 54.000 0.162 0.000 0.867 122 D CB 0.416 41.290 40.800 0.125 0.000 1.170 122 D HN 0.501 nan 8.370 nan 0.000 0.474 123 Y N 2.793 123.173 120.300 0.133 0.000 2.697 123 Y HA 0.379 4.929 4.550 0.000 0.000 0.268 123 Y C 0.135 176.117 175.900 0.138 0.000 1.092 123 Y CA 0.026 58.209 58.100 0.138 0.000 1.304 123 Y CB 0.738 39.268 38.460 0.117 0.000 1.446 123 Y HN 0.425 nan 8.280 nan 0.000 0.491 124 I N 0.659 121.384 120.570 0.257 0.000 2.775 124 I HA 0.650 4.820 4.170 0.000 0.000 0.295 124 I C -1.927 174.466 176.117 0.460 0.000 1.287 124 I CA -0.912 60.512 61.300 0.207 0.000 1.029 124 I CB 2.039 40.058 38.000 0.031 0.000 1.282 124 I HN 0.140 nan 8.210 nan 0.000 0.426 125 A N 5.949 129.074 122.820 0.509 0.000 2.549 125 A HA 0.668 4.989 4.320 0.000 0.000 0.297 125 A C -1.932 176.012 177.584 0.601 0.000 1.061 125 A CA -0.529 51.842 52.037 0.557 0.000 0.690 125 A CB 1.708 20.919 19.000 0.351 0.000 1.287 125 A HN 0.661 nan 8.150 nan 0.000 0.402 126 L N 1.777 123.291 121.223 0.486 0.000 2.319 126 L HA 0.395 4.735 4.340 0.000 0.000 0.280 126 L C 0.396 177.295 176.870 0.050 0.000 1.099 126 L CA 0.300 55.141 54.840 0.002 0.000 0.828 126 L CB 0.192 42.201 42.059 -0.084 0.000 1.150 126 L HN 0.709 nan 8.230 nan 0.000 0.442 127 K N 2.996 123.369 120.400 -0.045 0.000 2.149 127 K HA 0.041 4.361 4.320 0.000 0.000 0.245 127 K C 0.819 177.437 176.600 0.029 0.000 1.024 127 K CA -0.258 56.043 56.287 0.023 0.000 0.899 127 K CB 0.503 33.009 32.500 0.010 0.000 1.038 127 K HN 0.586 nan 8.250 nan 0.000 0.496 128 E N 1.595 121.831 120.200 0.060 0.000 2.114 128 E HA -0.248 4.102 4.350 0.000 0.000 0.199 128 E C 1.157 177.798 176.600 0.067 0.000 1.008 128 E CA 2.181 58.629 56.400 0.079 0.000 0.810 128 E CB -0.162 29.577 29.700 0.065 0.000 0.739 128 E HN 0.651 nan 8.360 nan 0.000 0.456 129 D N -0.158 120.258 120.400 0.027 0.000 2.371 129 D HA -0.162 4.479 4.640 0.000 0.000 0.221 129 D C 0.780 177.071 176.300 -0.015 0.000 0.986 129 D CA 0.451 54.461 54.000 0.016 0.000 0.899 129 D CB -0.351 40.447 40.800 -0.004 0.000 0.902 129 D HN 0.400 nan 8.370 nan 0.000 0.530 130 L N -1.560 119.632 121.223 -0.052 0.000 3.865 130 L HA -0.281 4.059 4.340 0.000 0.000 0.408 130 L C 0.877 177.630 176.870 -0.195 0.000 1.209 130 L CA 0.454 55.220 54.840 -0.122 0.000 0.940 130 L CB -1.718 40.311 42.059 -0.051 0.000 1.971 130 L HN 0.183 nan 8.230 nan 0.000 0.899 131 R N -1.231 119.143 120.500 -0.209 0.000 2.555 131 R HA 0.210 4.550 4.340 0.000 0.000 0.312 131 R C 0.388 176.552 176.300 -0.226 0.000 0.938 131 R CA 0.730 56.717 56.100 -0.188 0.000 1.112 131 R CB 1.155 31.398 30.300 -0.095 0.000 1.535 131 R HN 0.442 nan 8.270 nan 0.000 0.525 132 S N -0.942 114.576 115.700 -0.303 0.000 2.595 132 S HA 0.605 5.075 4.470 0.000 0.000 0.281 132 S C -1.329 173.067 174.600 -0.341 0.000 1.117 132 S CA -0.962 57.103 58.200 -0.225 0.000 0.873 132 S CB 1.403 64.582 63.200 -0.035 0.000 1.108 132 S HN 0.173 nan 8.310 nan 0.000 0.477 133 W N 0.299 121.662 121.300 0.105 0.000 2.689 133 W HA 0.581 5.241 4.660 0.000 0.000 0.340 133 W C -0.483 176.076 176.519 0.067 0.000 1.060 133 W CA -0.694 56.721 57.345 0.116 0.000 1.218 133 W CB 1.703 31.242 29.460 0.133 0.000 1.410 133 W HN 0.552 nan 8.180 nan 0.000 0.528 134 T N 2.603 117.354 114.554 0.329 0.000 2.910 134 T HA 0.529 4.879 4.350 0.000 0.000 0.323 134 T C -0.069 174.704 174.700 0.122 0.000 1.091 134 T CA -0.446 61.762 62.100 0.180 0.000 0.960 134 T CB 0.191 69.150 68.868 0.152 0.000 1.024 134 T HN 0.500 nan 8.240 nan 0.000 0.509 135 A N 2.535 125.372 122.820 0.027 0.000 2.310 135 A HA 0.706 5.026 4.320 0.000 0.000 0.300 135 A C 1.532 179.047 177.584 -0.114 0.000 1.269 135 A CA -0.461 51.502 52.037 -0.124 0.000 0.909 135 A CB 0.076 18.946 19.000 -0.217 0.000 1.144 135 A HN 0.914 nan 8.150 nan 0.000 0.540 136 A N 3.005 125.745 122.820 -0.134 0.000 1.873 136 A HA 0.022 4.342 4.320 0.000 0.000 0.218 136 A C 0.913 178.464 177.584 -0.055 0.000 1.193 136 A CA 2.269 54.269 52.037 -0.062 0.000 0.629 136 A CB -0.513 18.473 19.000 -0.024 0.000 0.826 136 A HN 0.928 nan 8.150 nan 0.000 0.447 137 D N -4.982 115.359 120.400 -0.099 0.000 2.867 137 D HA 0.416 5.056 4.640 0.000 0.000 0.308 137 D C 0.726 176.956 176.300 -0.118 0.000 1.202 137 D CA -0.679 53.290 54.000 -0.052 0.000 1.035 137 D CB -0.107 40.722 40.800 0.049 0.000 1.427 137 D HN -0.134 nan 8.370 nan 0.000 0.570 138 M N -0.098 119.451 119.600 -0.085 0.000 2.202 138 M HA -0.080 4.400 4.480 0.000 0.000 0.262 138 M C 1.956 178.107 176.300 -0.249 0.000 1.063 138 M CA 1.839 57.058 55.300 -0.135 0.000 1.097 138 M CB -1.382 31.162 32.600 -0.093 0.000 1.382 138 M HN 0.677 nan 8.290 nan 0.000 0.413 139 A N 0.137 122.798 122.820 -0.264 0.000 1.855 139 A HA 0.021 4.341 4.320 0.000 0.000 0.215 139 A C 2.396 179.716 177.584 -0.441 0.000 1.191 139 A CA 2.065 53.843 52.037 -0.433 0.000 0.613 139 A CB -1.034 17.683 19.000 -0.472 0.000 0.829 139 A HN 0.471 nan 8.150 nan 0.000 0.442 140 A N -1.286 121.216 122.820 -0.529 0.000 2.024 140 A HA -0.193 4.127 4.320 0.000 0.000 0.220 140 A C 2.052 179.284 177.584 -0.587 0.000 1.164 140 A CA 1.728 53.257 52.037 -0.845 0.000 0.643 140 A CB -0.471 17.924 19.000 -1.008 0.000 0.806 140 A HN 0.508 nan 8.150 nan 0.000 0.451 141 Q N -0.430 119.083 119.800 -0.478 0.000 2.096 141 Q HA -0.142 4.198 4.340 0.000 0.000 0.204 141 Q C 2.186 177.788 176.000 -0.664 0.000 0.982 141 Q CA 2.155 57.639 55.803 -0.532 0.000 0.850 141 Q CB -1.131 27.409 28.738 -0.330 0.000 0.901 141 Q HN 0.684 nan 8.270 nan 0.000 0.422 142 T N 0.549 114.820 114.554 -0.472 0.000 2.788 142 T HA -0.097 4.253 4.350 0.000 0.000 0.268 142 T C 1.861 176.356 174.700 -0.341 0.000 1.044 142 T CA 1.735 63.624 62.100 -0.351 0.000 1.139 142 T CB -0.262 68.296 68.868 -0.517 0.000 0.867 142 T HN 0.322 nan 8.240 nan 0.000 0.454 143 T N 1.469 115.762 114.554 -0.436 0.000 2.821 143 T HA -0.025 4.325 4.350 0.000 0.000 0.267 143 T C 1.955 176.158 174.700 -0.827 0.000 1.046 143 T CA 1.000 62.732 62.100 -0.613 0.000 1.139 143 T CB -0.115 68.361 68.868 -0.653 0.000 0.871 143 T HN 0.384 nan 8.240 nan 0.000 0.454 144 K N 0.214 120.183 120.400 -0.719 0.000 2.032 144 K HA -0.199 4.121 4.320 0.000 0.000 0.209 144 K C 2.191 178.606 176.600 -0.309 0.000 1.048 144 K CA 1.464 57.394 56.287 -0.597 0.000 0.927 144 K CB -0.123 32.078 32.500 -0.498 0.000 0.712 144 K HN 0.402 nan 8.250 nan 0.000 0.441 145 H N 0.395 119.370 119.070 -0.158 0.000 2.389 145 H HA -0.093 4.463 4.556 0.000 0.000 0.299 145 H C 2.002 177.314 175.328 -0.025 0.000 1.081 145 H CA 1.374 57.385 56.048 -0.061 0.000 1.345 145 H CB -0.077 29.642 29.762 -0.071 0.000 1.393 145 H HN 0.292 nan 8.280 nan 0.000 0.520 146 K N 0.191 120.613 120.400 0.036 0.000 2.057 146 K HA -0.134 4.186 4.320 0.000 0.000 0.206 146 K C 1.566 178.297 176.600 0.218 0.000 1.050 146 K CA 0.983 57.321 56.287 0.086 0.000 0.935 146 K CB -0.014 32.511 32.500 0.041 0.000 0.715 146 K HN 0.133 nan 8.250 nan 0.000 0.439 147 W N 1.997 123.205 121.300 -0.152 0.000 2.595 147 W HA 0.037 4.697 4.660 0.000 0.000 0.257 147 W C 1.508 178.044 176.519 0.027 0.000 1.267 147 W CA 0.365 57.601 57.345 -0.182 0.000 1.300 147 W CB -0.174 28.939 29.460 -0.578 0.000 1.120 147 W HN 0.279 nan 8.180 nan 0.000 0.618 148 E N -0.215 120.156 120.200 0.286 0.000 2.060 148 E HA -0.018 4.332 4.350 0.000 0.000 0.189 148 E C 2.344 179.113 176.600 0.281 0.000 0.974 148 E CA 1.043 57.645 56.400 0.337 0.000 0.808 148 E CB -0.381 29.498 29.700 0.298 0.000 0.768 148 E HN 0.056 nan 8.360 nan 0.000 0.453 149 A N 1.290 124.208 122.820 0.164 0.000 2.015 149 A HA -0.013 4.307 4.320 0.000 0.000 0.219 149 A C 2.198 179.733 177.584 -0.082 0.000 1.163 149 A CA 1.488 53.554 52.037 0.048 0.000 0.646 149 A CB -0.296 18.723 19.000 0.032 0.000 0.806 149 A HN 0.247 nan 8.150 nan 0.000 0.448 150 A N -1.981 120.843 122.820 0.007 0.000 2.275 150 A HA 0.292 4.612 4.320 0.000 0.000 0.212 150 A C 0.558 178.144 177.584 0.003 0.000 1.201 150 A CA 0.384 52.387 52.037 -0.057 0.000 0.843 150 A CB -0.754 18.242 19.000 -0.006 0.000 0.873 150 A HN 0.709 nan 8.150 nan 0.000 0.492 151 H N -1.656 117.456 119.070 0.071 0.000 2.677 151 H HA -0.145 4.411 4.556 0.000 0.000 0.321 151 H C 0.905 176.253 175.328 0.033 0.000 1.171 151 H CA -0.049 56.040 56.048 0.069 0.000 1.139 151 H CB -1.660 28.119 29.762 0.028 0.000 1.515 151 H HN 0.271 nan 8.280 nan 0.000 0.423 152 V N -0.307 119.707 119.914 0.166 0.000 2.453 152 V HA -0.258 3.862 4.120 0.000 0.000 0.247 152 V C 2.589 178.756 176.094 0.121 0.000 1.048 152 V CA 1.887 64.186 62.300 -0.003 0.000 1.049 152 V CB -0.608 31.034 31.823 -0.302 0.000 0.672 152 V HN 0.759 nan 8.190 nan 0.000 0.457 153 A N 0.267 123.279 122.820 0.321 0.000 1.892 153 A HA -0.301 4.019 4.320 0.000 0.000 0.218 153 A C 2.128 179.682 177.584 -0.049 0.000 1.188 153 A CA 2.312 54.373 52.037 0.041 0.000 0.631 153 A CB -0.541 18.438 19.000 -0.035 0.000 0.822 153 A HN 0.566 nan 8.150 nan 0.000 0.447 154 E N -0.613 119.578 120.200 -0.015 0.000 2.051 154 E HA -0.221 4.129 4.350 0.000 0.000 0.192 154 E C 2.255 178.824 176.600 -0.052 0.000 0.991 154 E CA 1.445 57.815 56.400 -0.051 0.000 0.799 154 E CB -0.279 29.390 29.700 -0.051 0.000 0.748 154 E HN 0.737 nan 8.360 nan 0.000 0.449 155 Q N 0.447 120.219 119.800 -0.047 0.000 2.030 155 Q HA -0.197 4.144 4.340 0.000 0.000 0.204 155 Q C 2.208 178.155 176.000 -0.088 0.000 0.986 155 Q CA 1.364 57.122 55.803 -0.075 0.000 0.843 155 Q CB -0.181 28.483 28.738 -0.123 0.000 0.904 155 Q HN 0.337 nan 8.270 nan 0.000 0.420 156 L N 0.128 121.272 121.223 -0.132 0.000 2.083 156 L HA -0.190 4.151 4.340 0.000 0.000 0.209 156 L C 2.872 179.708 176.870 -0.057 0.000 1.083 156 L CA 1.343 56.101 54.840 -0.138 0.000 0.752 156 L CB -0.553 41.378 42.059 -0.212 0.000 0.899 156 L HN 0.260 nan 8.230 nan 0.000 0.433 157 R N 0.393 120.841 120.500 -0.087 0.000 2.073 157 R HA -0.167 4.173 4.340 0.000 0.000 0.234 157 R C 2.389 178.619 176.300 -0.117 0.000 1.134 157 R CA 1.462 57.498 56.100 -0.107 0.000 0.952 157 R CB -0.216 30.015 30.300 -0.116 0.000 0.850 157 R HN 0.333 nan 8.270 nan 0.000 0.433 158 A N 0.028 122.803 122.820 -0.074 0.000 1.902 158 A HA -0.228 4.092 4.320 0.000 0.000 0.217 158 A C 2.007 179.572 177.584 -0.032 0.000 1.181 158 A CA 1.413 53.413 52.037 -0.063 0.000 0.623 158 A CB -0.853 18.129 19.000 -0.029 0.000 0.818 158 A HN 0.629 nan 8.150 nan 0.000 0.443 159 Y N 0.451 120.692 120.300 -0.098 0.000 2.133 159 Y HA -0.120 4.430 4.550 0.000 0.000 0.287 159 Y C 1.932 177.811 175.900 -0.036 0.000 1.134 159 Y CA 1.898 59.964 58.100 -0.056 0.000 1.133 159 Y CB -0.351 38.055 38.460 -0.091 0.000 0.987 159 Y HN 0.195 nan 8.280 nan 0.000 0.502 160 L N 0.082 121.240 121.223 -0.108 0.000 2.056 160 L HA -0.177 4.163 4.340 0.000 0.000 0.207 160 L C 2.110 178.816 176.870 -0.273 0.000 1.078 160 L CA 1.805 56.552 54.840 -0.155 0.000 0.749 160 L CB -0.487 41.584 42.059 0.019 0.000 0.901 160 L HN 0.247 nan 8.230 nan 0.000 0.433 161 E N -0.603 119.324 120.200 -0.455 0.000 2.481 161 E HA 0.003 4.353 4.350 0.000 0.000 0.195 161 E C 1.517 177.887 176.600 -0.384 0.000 1.047 161 E CA 0.469 56.405 56.400 -0.774 0.000 0.867 161 E CB 0.250 29.476 29.700 -0.790 0.000 0.858 161 E HN 0.551 nan 8.360 nan 0.000 0.513 162 G N 0.277 108.926 108.800 -0.251 0.000 2.477 162 G HA2 -0.075 3.885 3.960 0.000 0.000 0.197 162 G HA3 -0.075 3.885 3.960 0.000 0.000 0.197 162 G C 1.286 176.111 174.900 -0.125 0.000 1.860 162 G CA 0.350 45.358 45.100 -0.152 0.000 0.714 162 G HN 0.030 nan 8.290 nan 0.000 0.782 163 T N 0.858 115.351 114.554 -0.101 0.000 2.624 163 T HA -0.330 4.020 4.350 0.000 0.000 0.266 163 T C 2.280 176.962 174.700 -0.029 0.000 1.050 163 T CA 1.877 63.983 62.100 0.010 0.000 1.163 163 T CB -0.921 68.012 68.868 0.108 0.000 0.861 163 T HN 0.399 nan 8.240 nan 0.000 0.443 164 c N 1.095 119.427 118.600 -0.446 0.000 2.393 164 c HA -0.110 4.460 4.570 0.000 0.000 0.276 164 c C 2.826 176.906 174.090 -0.017 0.000 1.215 164 c CA 1.106 57.250 56.329 -0.308 0.000 1.743 164 c CB -1.311 40.914 42.510 -0.474 0.000 2.044 164 c HN 0.453 nan 8.230 nan 0.000 0.464 165 V N 0.747 120.644 119.914 -0.029 0.000 2.295 165 V HA -0.216 3.904 4.120 0.000 0.000 0.246 165 V C 2.374 178.458 176.094 -0.018 0.000 1.049 165 V CA 2.471 64.789 62.300 0.029 0.000 1.024 165 V CB -0.938 30.930 31.823 0.075 0.000 0.648 165 V HN 0.608 nan 8.190 nan 0.000 0.447 166 E N -0.961 119.210 120.200 -0.049 0.000 2.049 166 E HA -0.283 4.067 4.350 0.000 0.000 0.198 166 E C 2.025 178.484 176.600 -0.234 0.000 1.007 166 E CA 2.139 58.456 56.400 -0.139 0.000 0.809 166 E CB -0.273 29.323 29.700 -0.174 0.000 0.749 166 E HN 0.713 nan 8.360 nan 0.000 0.450 167 W N 0.539 121.709 121.300 -0.217 0.000 2.402 167 W HA -0.096 4.564 4.660 0.000 0.000 0.286 167 W C 2.165 178.331 176.519 -0.590 0.000 1.221 167 W CA 0.176 57.258 57.345 -0.437 0.000 1.257 167 W CB -0.332 28.953 29.460 -0.293 0.000 1.120 167 W HN 0.141 nan 8.180 nan 0.000 0.551 168 L N 1.129 122.322 121.223 -0.050 0.000 2.046 168 L HA -0.144 4.196 4.340 0.000 0.000 0.208 168 L C 2.262 178.943 176.870 -0.314 0.000 1.077 168 L CA 1.869 56.664 54.840 -0.076 0.000 0.747 168 L CB -0.864 41.181 42.059 -0.022 0.000 0.896 168 L HN -0.065 nan 8.230 nan 0.000 0.432 169 R N -0.768 119.545 120.500 -0.313 0.000 2.073 169 R HA -0.193 4.147 4.340 0.000 0.000 0.234 169 R C 2.445 178.529 176.300 -0.360 0.000 1.134 169 R CA 1.753 57.623 56.100 -0.382 0.000 0.952 169 R CB -0.484 29.770 30.300 -0.078 0.000 0.850 169 R HN 0.357 nan 8.270 nan 0.000 0.433 170 R N 0.101 120.394 120.500 -0.344 0.000 2.094 170 R HA -0.214 4.126 4.340 0.000 0.000 0.239 170 R C 2.057 178.190 176.300 -0.278 0.000 1.137 170 R CA 1.913 57.807 56.100 -0.344 0.000 0.943 170 R CB -0.358 29.620 30.300 -0.536 0.000 0.850 170 R HN 0.200 nan 8.270 nan 0.000 0.433 171 Y N 0.741 120.911 120.300 -0.217 0.000 2.165 171 Y HA -0.192 4.358 4.550 0.000 0.000 0.286 171 Y C 2.196 177.696 175.900 -0.665 0.000 1.155 171 Y CA 1.083 58.956 58.100 -0.377 0.000 1.164 171 Y CB -0.692 37.526 38.460 -0.403 0.000 0.978 171 Y HN 0.083 nan 8.280 nan 0.000 0.513 172 L N -0.174 120.738 121.223 -0.518 0.000 2.042 172 L HA -0.234 4.106 4.340 0.000 0.000 0.210 172 L C 2.294 178.896 176.870 -0.447 0.000 1.076 172 L CA 1.600 56.013 54.840 -0.711 0.000 0.749 172 L CB -0.478 40.826 42.059 -1.258 0.000 0.893 172 L HN 0.312 nan 8.230 nan 0.000 0.432 173 E N -0.048 119.996 120.200 -0.259 0.000 2.047 173 E HA -0.178 4.172 4.350 0.000 0.000 0.191 173 E C 1.836 178.385 176.600 -0.085 0.000 0.987 173 E CA 1.292 57.678 56.400 -0.023 0.000 0.799 173 E CB -0.244 29.487 29.700 0.052 0.000 0.752 173 E HN 0.621 nan 8.360 nan 0.000 0.449 174 N N 0.252 118.880 118.700 -0.120 0.000 2.166 174 N HA -0.099 4.641 4.740 0.000 0.000 0.186 174 N C 1.823 177.251 175.510 -0.135 0.000 1.019 174 N CA 0.779 53.800 53.050 -0.048 0.000 0.856 174 N CB -0.042 38.491 38.487 0.076 0.000 0.993 174 N HN 0.094 nan 8.380 nan 0.000 0.426 175 G N 0.967 109.464 108.800 -0.505 0.000 3.042 175 G HA2 -0.071 3.889 3.960 0.000 0.000 0.212 175 G HA3 -0.071 3.889 3.960 0.000 0.000 0.212 175 G C 1.141 175.782 174.900 -0.432 0.000 1.166 175 G CA -0.235 44.355 45.100 -0.849 0.000 0.767 175 G HN 0.153 nan 8.290 nan 0.000 0.546 176 K N 1.039 121.290 120.400 -0.248 0.000 2.108 176 K HA -0.314 4.006 4.320 0.000 0.000 0.219 176 K C 2.096 178.671 176.600 -0.042 0.000 1.054 176 K CA 2.081 58.314 56.287 -0.090 0.000 0.945 176 K CB -0.260 32.242 32.500 0.003 0.000 0.728 176 K HN 0.424 nan 8.250 nan 0.000 0.462 177 E N -0.578 119.607 120.200 -0.025 0.000 2.301 177 E HA -0.242 4.108 4.350 0.000 0.000 0.202 177 E C 1.181 177.794 176.600 0.021 0.000 1.017 177 E CA 1.994 58.403 56.400 0.016 0.000 0.831 177 E CB 0.072 29.795 29.700 0.038 0.000 0.742 177 E HN 0.715 nan 8.360 nan 0.000 0.491 178 T N -3.336 111.211 114.554 -0.011 0.000 3.313 178 T HA 0.128 4.478 4.350 0.000 0.000 0.266 178 T C 2.021 176.714 174.700 -0.012 0.000 0.987 178 T CA 0.047 62.147 62.100 -0.000 0.000 1.086 178 T CB -0.700 68.188 68.868 0.033 0.000 1.159 178 T HN 0.074 nan 8.240 nan 0.000 0.450 179 L N 1.365 122.533 121.223 -0.091 0.000 2.051 179 L HA -0.137 4.203 4.340 0.000 0.000 0.214 179 L C 2.299 179.238 176.870 0.115 0.000 1.076 179 L CA 1.774 56.588 54.840 -0.043 0.000 0.758 179 L CB -0.819 41.049 42.059 -0.318 0.000 0.890 179 L HN 0.457 nan 8.230 nan 0.000 0.433 180 Q N 0.437 120.280 119.800 0.072 0.000 2.228 180 Q HA 0.085 4.425 4.340 0.000 0.000 0.211 180 Q C 0.194 176.317 176.000 0.206 0.000 0.890 180 Q CA -0.170 55.751 55.803 0.196 0.000 0.953 180 Q CB 0.046 28.889 28.738 0.174 0.000 1.053 180 Q HN 0.501 nan 8.270 nan 0.000 0.471 181 R N 0.335 120.959 120.500 0.207 0.000 2.643 181 R HA 0.528 4.868 4.340 0.000 0.000 0.272 181 R C -0.671 175.813 176.300 0.307 0.000 0.995 181 R CA -0.379 55.842 56.100 0.201 0.000 1.032 181 R CB 1.141 31.525 30.300 0.141 0.000 1.126 181 R HN -0.093 nan 8.270 nan 0.000 0.505 182 T N -0.890 113.830 114.554 0.276 0.000 2.890 182 T HA 0.267 4.617 4.350 0.000 0.000 0.295 182 T C -1.007 173.891 174.700 0.331 0.000 0.993 182 T CA -1.014 61.291 62.100 0.341 0.000 0.979 182 T CB 1.416 70.426 68.868 0.237 0.000 0.967 182 T HN 0.548 nan 8.240 nan 0.000 0.441 183 D N 3.239 123.889 120.400 0.415 0.000 2.428 183 D HA 0.436 5.077 4.640 0.000 0.000 0.221 183 D C 0.636 177.093 176.300 0.261 0.000 1.123 183 D CA -0.167 54.015 54.000 0.303 0.000 0.869 183 D CB 1.399 42.366 40.800 0.279 0.000 1.032 183 D HN 0.911 nan 8.370 nan 0.000 0.506 184 A N 4.670 127.607 122.820 0.196 0.000 2.531 184 A HA 0.216 4.536 4.320 0.000 0.000 0.236 184 A C -1.968 175.625 177.584 0.016 0.000 1.062 184 A CA -0.752 51.342 52.037 0.096 0.000 0.760 184 A CB -0.136 18.933 19.000 0.116 0.000 0.995 184 A HN 0.323 nan 8.150 nan 0.000 0.501 185 P HA 0.181 nan 4.420 nan 0.000 0.271 185 P C -1.036 176.316 177.300 0.086 0.000 1.216 185 P CA -0.063 63.056 63.100 0.032 0.000 0.771 185 P CB 0.576 32.170 31.700 -0.176 0.000 0.864 186 K N 1.933 122.425 120.400 0.153 0.000 2.267 186 K HA 0.325 4.645 4.320 0.000 0.000 0.282 186 K C 0.740 177.453 176.600 0.188 0.000 1.078 186 K CA -0.335 56.034 56.287 0.137 0.000 0.903 186 K CB 0.368 32.941 32.500 0.122 0.000 1.111 186 K HN 0.483 nan 8.250 nan 0.000 0.475 187 T N -0.010 114.640 114.554 0.159 0.000 2.952 187 T HA 0.489 4.839 4.350 0.000 0.000 0.286 187 T C -0.346 174.510 174.700 0.259 0.000 1.024 187 T CA -0.814 61.401 62.100 0.191 0.000 1.029 187 T CB 1.353 70.273 68.868 0.087 0.000 1.094 187 T HN 0.790 nan 8.240 nan 0.000 0.515 188 H N 0.192 119.358 119.070 0.159 0.000 2.950 188 H HA 0.503 5.059 4.556 0.000 0.000 0.307 188 H C -2.118 173.356 175.328 0.244 0.000 1.403 188 H CA -1.144 54.996 56.048 0.155 0.000 1.145 188 H CB 1.441 31.258 29.762 0.091 0.000 1.844 188 H HN 0.814 nan 8.280 nan 0.000 0.515 189 M N 2.061 121.784 119.600 0.205 0.000 2.530 189 M HA 0.396 4.877 4.480 0.000 0.000 0.307 189 M C -1.184 175.296 176.300 0.300 0.000 1.161 189 M CA -0.576 54.852 55.300 0.214 0.000 0.903 189 M CB 2.373 35.183 32.600 0.351 0.000 1.711 189 M HN 0.872 nan 8.290 nan 0.000 0.451 190 T N -0.417 114.193 114.554 0.093 0.000 2.824 190 T HA 0.430 4.781 4.350 0.000 0.000 0.282 190 T C -1.043 173.374 174.700 -0.472 0.000 0.993 190 T CA -0.655 61.370 62.100 -0.125 0.000 0.967 190 T CB 1.194 69.946 68.868 -0.194 0.000 0.960 190 T HN 0.732 nan 8.240 nan 0.000 0.441 191 H N 2.866 121.418 119.070 -0.864 0.000 2.587 191 H HA 0.372 4.929 4.556 0.000 0.000 0.325 191 H C -1.265 173.865 175.328 -0.330 0.000 1.012 191 H CA -0.414 55.064 56.048 -0.950 0.000 1.213 191 H CB 0.672 29.236 29.762 -1.997 0.000 1.431 191 H HN 0.880 nan 8.280 nan 0.000 0.492 192 H N 3.066 121.757 119.070 -0.632 0.000 2.744 192 H HA 0.411 4.967 4.556 0.000 0.000 0.339 192 H C -0.459 174.609 175.328 -0.433 0.000 1.004 192 H CA -0.997 54.836 56.048 -0.359 0.000 1.257 192 H CB 1.740 31.371 29.762 -0.218 0.000 1.552 192 H HN 0.754 nan 8.280 nan 0.000 0.522 193 A N 3.047 125.778 122.820 -0.149 0.000 2.492 193 A HA 0.110 4.430 4.320 0.000 0.000 0.254 193 A C 0.956 178.471 177.584 -0.116 0.000 1.091 193 A CA -0.079 51.877 52.037 -0.135 0.000 0.768 193 A CB 0.426 19.416 19.000 -0.017 0.000 1.028 193 A HN 0.599 nan 8.150 nan 0.000 0.498 194 V N 2.366 122.196 119.914 -0.141 0.000 3.379 194 V HA 0.148 4.268 4.120 0.000 0.000 0.249 194 V C 1.114 177.162 176.094 -0.078 0.000 1.184 194 V CA 1.876 64.112 62.300 -0.108 0.000 1.106 194 V CB 0.162 31.906 31.823 -0.131 0.000 0.826 194 V HN 0.951 nan 8.190 nan 0.000 0.465 195 S N -1.259 114.390 115.700 -0.086 0.000 2.921 195 S HA 0.310 4.780 4.470 0.000 0.000 0.315 195 S C 0.480 175.095 174.600 0.025 0.000 1.087 195 S CA 0.101 58.285 58.200 -0.025 0.000 0.877 195 S CB 1.426 64.585 63.200 -0.069 0.000 1.340 195 S HN 0.432 nan 8.310 nan 0.000 0.622 196 D N 0.173 120.654 120.400 0.135 0.000 2.277 196 D HA 0.035 4.675 4.640 0.000 0.000 0.209 196 D C 0.987 177.390 176.300 0.171 0.000 0.970 196 D CA 0.776 54.855 54.000 0.131 0.000 0.874 196 D CB -0.170 40.701 40.800 0.119 0.000 0.982 196 D HN 0.762 nan 8.370 nan 0.000 0.504 197 H N -0.349 118.715 119.070 -0.010 0.000 2.893 197 H HA 0.424 4.980 4.556 0.000 0.000 0.270 197 H C -0.182 175.136 175.328 -0.016 0.000 1.095 197 H CA -0.202 55.843 56.048 -0.004 0.000 1.186 197 H CB 0.517 30.277 29.762 -0.003 0.000 1.562 197 H HN 0.009 nan 8.280 nan 0.000 0.536 198 E N 0.738 120.703 120.200 -0.391 0.000 2.266 198 E HA 0.713 5.063 4.350 0.000 0.000 0.268 198 E C -1.205 175.242 176.600 -0.256 0.000 0.879 198 E CA -1.143 55.027 56.400 -0.383 0.000 0.762 198 E CB 2.725 32.114 29.700 -0.517 0.000 1.199 198 E HN 0.362 nan 8.360 nan 0.000 0.422 199 A N 1.952 124.604 122.820 -0.279 0.000 2.356 199 A HA 0.550 4.870 4.320 0.000 0.000 0.310 199 A C -0.485 176.800 177.584 -0.499 0.000 1.075 199 A CA -0.617 51.179 52.037 -0.402 0.000 0.746 199 A CB 1.532 20.285 19.000 -0.411 0.000 1.221 199 A HN 0.458 nan 8.150 nan 0.000 0.443 200 T N 2.884 117.139 114.554 -0.500 0.000 2.806 200 T HA 0.509 4.859 4.350 0.000 0.000 0.290 200 T C -0.291 174.083 174.700 -0.543 0.000 0.966 200 T CA 0.194 62.022 62.100 -0.453 0.000 1.060 200 T CB 0.098 68.778 68.868 -0.314 0.000 0.927 200 T HN 0.432 nan 8.240 nan 0.000 0.485 201 L N 3.793 124.706 121.223 -0.516 0.000 2.325 201 L HA 0.575 4.915 4.340 0.000 0.000 0.281 201 L C 0.231 176.991 176.870 -0.184 0.000 1.004 201 L CA -0.744 53.848 54.840 -0.412 0.000 0.823 201 L CB 1.594 43.373 42.059 -0.467 0.000 1.236 201 L HN 0.419 nan 8.230 nan 0.000 0.415 202 R N 2.813 123.274 120.500 -0.065 0.000 2.437 202 R HA 0.443 4.783 4.340 0.000 0.000 0.310 202 R C -1.218 175.166 176.300 0.140 0.000 0.955 202 R CA -0.432 55.675 56.100 0.011 0.000 0.851 202 R CB 1.639 31.754 30.300 -0.308 0.000 1.161 202 R HN 0.680 nan 8.270 nan 0.000 0.446 203 c N 6.419 125.146 118.600 0.211 0.000 2.285 203 c HA 0.536 5.106 4.570 0.000 0.000 0.335 203 c C -1.025 173.019 174.090 -0.076 0.000 1.267 203 c CA -0.571 55.765 56.329 0.013 0.000 1.762 203 c CB -0.556 41.780 42.510 -0.290 0.000 2.365 203 c HN 0.874 nan 8.230 nan 0.000 0.527 204 W N 4.275 125.482 121.300 -0.155 0.000 2.573 204 W HA 0.625 5.286 4.660 0.000 0.000 0.326 204 W C -0.096 176.439 176.519 0.027 0.000 1.049 204 W CA -0.361 56.950 57.345 -0.057 0.000 1.220 204 W CB 1.537 30.828 29.460 -0.282 0.000 1.373 204 W HN 0.912 nan 8.180 nan 0.000 0.507 205 A N 4.567 127.626 122.820 0.399 0.000 2.330 205 A HA 0.916 5.236 4.320 0.000 0.000 0.313 205 A C -1.392 176.552 177.584 0.601 0.000 1.124 205 A CA -0.550 51.687 52.037 0.334 0.000 0.774 205 A CB 0.707 19.747 19.000 0.067 0.000 1.198 205 A HN 0.699 nan 8.150 nan 0.000 0.465 206 L N 0.901 122.440 121.223 0.526 0.000 2.376 206 L HA 0.520 4.861 4.340 0.000 0.000 0.258 206 L C 0.439 177.498 176.870 0.315 0.000 1.013 206 L CA -0.915 54.176 54.840 0.419 0.000 0.822 206 L CB 2.214 44.455 42.059 0.304 0.000 1.388 206 L HN 0.866 nan 8.230 nan 0.000 0.413 207 S N 0.927 116.693 115.700 0.110 0.000 3.614 207 S HA -0.211 4.259 4.470 0.000 0.000 0.360 207 S C -0.442 174.238 174.600 0.133 0.000 1.023 207 S CA 0.922 59.155 58.200 0.054 0.000 1.114 207 S CB -1.912 61.335 63.200 0.079 0.000 0.907 207 S HN 0.525 nan 8.310 nan 0.000 0.470 208 F N -1.273 118.747 119.950 0.116 0.000 2.523 208 F HA 0.893 5.420 4.527 0.000 0.000 0.329 208 F C -0.543 175.472 175.800 0.359 0.000 1.061 208 F CA -1.694 56.352 58.000 0.076 0.000 0.967 208 F CB 0.960 39.803 39.000 -0.261 0.000 1.218 208 F HN 0.070 nan 8.300 nan 0.000 0.480 209 Y N 2.865 123.481 120.300 0.527 0.000 2.436 209 Y HA 0.490 5.041 4.550 0.000 0.000 0.327 209 Y C -2.916 173.311 175.900 0.545 0.000 1.138 209 Y CA -2.292 56.135 58.100 0.546 0.000 1.042 209 Y CB 2.370 41.041 38.460 0.352 0.000 1.302 209 Y HN 0.551 nan 8.280 nan 0.000 0.439 210 P HA 0.142 nan 4.420 nan 0.000 0.282 210 P C -0.040 177.242 177.300 -0.030 0.000 1.286 210 P CA 0.546 63.180 63.100 -0.777 0.000 0.777 210 P CB 0.876 32.184 31.700 -0.652 0.000 1.184 211 A N -0.849 121.747 122.820 -0.374 0.000 2.015 211 A HA -0.120 4.200 4.320 0.000 0.000 0.219 211 A C 1.161 178.743 177.584 -0.002 0.000 1.163 211 A CA 1.005 52.772 52.037 -0.451 0.000 0.646 211 A CB -1.162 17.078 19.000 -1.268 0.000 0.806 211 A HN 0.593 nan 8.150 nan 0.000 0.448 212 E N 0.094 120.236 120.200 -0.098 0.000 2.606 212 E HA 0.326 4.677 4.350 0.000 0.000 0.248 212 E C -0.520 176.058 176.600 -0.036 0.000 1.005 212 E CA 0.540 56.883 56.400 -0.094 0.000 0.946 212 E CB -0.230 29.375 29.700 -0.158 0.000 0.928 212 E HN 0.432 nan 8.360 nan 0.000 0.494 213 I N 3.051 123.584 120.570 -0.062 0.000 2.947 213 I HA 0.352 4.522 4.170 0.000 0.000 0.301 213 I C -1.393 174.652 176.117 -0.119 0.000 1.453 213 I CA -0.377 60.853 61.300 -0.117 0.000 0.984 213 I CB 2.252 40.041 38.000 -0.353 0.000 1.333 213 I HN 0.442 nan 8.210 nan 0.000 0.475 214 T N 6.384 120.865 114.554 -0.122 0.000 2.881 214 T HA 0.580 4.930 4.350 0.000 0.000 0.290 214 T C -1.027 173.607 174.700 -0.110 0.000 1.000 214 T CA -0.421 61.619 62.100 -0.099 0.000 0.978 214 T CB 1.424 70.248 68.868 -0.074 0.000 0.997 214 T HN 0.295 nan 8.240 nan 0.000 0.443 215 L N 3.844 125.001 121.223 -0.111 0.000 2.342 215 L HA 0.642 4.982 4.340 0.000 0.000 0.276 215 L C 0.225 177.028 176.870 -0.112 0.000 0.997 215 L CA -0.810 53.944 54.840 -0.145 0.000 0.838 215 L CB 1.688 43.647 42.059 -0.167 0.000 1.224 215 L HN 0.759 nan 8.230 nan 0.000 0.416 216 T N -1.932 112.562 114.554 -0.099 0.000 2.876 216 T HA 0.546 4.896 4.350 0.000 0.000 0.289 216 T C -1.071 173.636 174.700 0.012 0.000 1.014 216 T CA -0.584 61.516 62.100 -0.001 0.000 0.986 216 T CB 1.294 70.185 68.868 0.039 0.000 1.021 216 T HN 0.346 nan 8.240 nan 0.000 0.458 217 W N 1.488 122.850 121.300 0.104 0.000 2.438 217 W HA 0.591 5.251 4.660 0.000 0.000 0.324 217 W C 0.446 177.060 176.519 0.158 0.000 1.119 217 W CA -0.522 56.909 57.345 0.143 0.000 1.221 217 W CB 1.550 31.090 29.460 0.134 0.000 1.253 217 W HN 0.650 nan 8.180 nan 0.000 0.555 218 Q N 2.149 122.252 119.800 0.505 0.000 2.423 218 Q HA 0.516 4.856 4.340 0.000 0.000 0.278 218 Q C -0.907 175.191 176.000 0.164 0.000 1.097 218 Q CA -1.322 54.653 55.803 0.286 0.000 0.809 218 Q CB 3.094 31.979 28.738 0.244 0.000 1.391 218 Q HN 0.347 nan 8.270 nan 0.000 0.428 219 R N 1.385 121.859 120.500 -0.044 0.000 2.439 219 R HA 0.161 4.501 4.340 0.000 0.000 0.310 219 R C -1.018 175.188 176.300 -0.157 0.000 0.955 219 R CA -0.118 55.779 56.100 -0.339 0.000 0.853 219 R CB 0.746 30.721 30.300 -0.541 0.000 1.171 219 R HN 0.729 nan 8.270 nan 0.000 0.449 220 D N 2.910 123.235 120.400 -0.124 0.000 3.039 220 D HA -0.208 4.432 4.640 0.000 0.000 0.222 220 D C 0.705 177.002 176.300 -0.007 0.000 1.179 220 D CA 1.872 55.843 54.000 -0.048 0.000 0.880 220 D CB -0.903 39.863 40.800 -0.057 0.000 1.115 220 D HN 1.062 nan 8.370 nan 0.000 0.416 221 G N -0.384 108.430 108.800 0.025 0.000 2.176 221 G HA2 -0.300 3.661 3.960 0.000 0.000 0.232 221 G HA3 -0.300 3.661 3.960 0.000 0.000 0.232 221 G C -0.033 174.871 174.900 0.006 0.000 0.986 221 G CA 0.287 45.408 45.100 0.035 0.000 0.643 221 G HN 0.451 nan 8.290 nan 0.000 0.522 222 E N 0.973 121.176 120.200 0.004 0.000 2.191 222 E HA 0.359 4.709 4.350 0.000 0.000 0.278 222 E C -0.820 175.799 176.600 0.031 0.000 0.972 222 E CA -0.855 55.546 56.400 0.002 0.000 0.804 222 E CB 0.790 30.485 29.700 -0.009 0.000 1.110 222 E HN 0.185 nan 8.360 nan 0.000 0.394 223 D N 3.051 123.469 120.400 0.029 0.000 2.417 223 D HA -0.010 4.630 4.640 0.000 0.000 0.250 223 D C -0.313 176.035 176.300 0.079 0.000 1.166 223 D CA 0.535 54.572 54.000 0.062 0.000 0.881 223 D CB 0.662 41.482 40.800 0.034 0.000 1.164 223 D HN 0.146 nan 8.370 nan 0.000 0.467 224 Q N 1.376 121.258 119.800 0.137 0.000 2.465 224 Q HA 0.171 4.511 4.340 0.000 0.000 0.237 224 Q C 0.161 176.240 176.000 0.131 0.000 1.051 224 Q CA -0.154 55.729 55.803 0.134 0.000 0.874 224 Q CB 0.961 29.813 28.738 0.191 0.000 1.207 224 Q HN 0.460 nan 8.270 nan 0.000 0.508 225 T N -0.287 114.317 114.554 0.082 0.000 3.308 225 T HA 0.330 4.680 4.350 0.000 0.000 0.270 225 T C 0.433 175.158 174.700 0.042 0.000 0.992 225 T CA -0.318 61.822 62.100 0.067 0.000 0.931 225 T CB 0.152 69.048 68.868 0.048 0.000 1.142 225 T HN 0.428 nan 8.240 nan 0.000 0.525 226 Q N 0.473 120.296 119.800 0.039 0.000 2.063 226 Q HA 0.212 4.552 4.340 0.000 0.000 0.258 226 Q C -0.956 175.050 176.000 0.010 0.000 0.855 226 Q CA -0.050 55.765 55.803 0.021 0.000 1.057 226 Q CB 0.736 29.485 28.738 0.018 0.000 1.267 226 Q HN 0.527 nan 8.270 nan 0.000 0.419 227 D N -0.738 119.664 120.400 0.003 0.000 2.672 227 D HA -0.025 4.615 4.640 0.000 0.000 0.321 227 D C -0.144 176.120 176.300 -0.061 0.000 1.496 227 D CA 0.115 54.098 54.000 -0.029 0.000 0.901 227 D CB 0.828 41.610 40.800 -0.029 0.000 1.441 227 D HN 0.187 nan 8.370 nan 0.000 0.423 228 T N -2.080 112.460 114.554 -0.023 0.000 2.952 228 T HA 0.637 4.987 4.350 0.000 0.000 0.286 228 T C -0.353 174.358 174.700 0.017 0.000 1.024 228 T CA -0.776 61.316 62.100 -0.013 0.000 1.029 228 T CB 2.690 71.609 68.868 0.086 0.000 1.094 228 T HN -0.074 nan 8.240 nan 0.000 0.515 229 E N 0.799 121.032 120.200 0.054 0.000 2.224 229 E HA 0.514 4.864 4.350 0.000 0.000 0.265 229 E C -1.716 174.881 176.600 -0.006 0.000 0.878 229 E CA -0.720 55.707 56.400 0.045 0.000 0.759 229 E CB 1.623 31.393 29.700 0.117 0.000 1.164 229 E HN 0.603 nan 8.360 nan 0.000 0.414 230 L N 5.151 126.294 121.223 -0.133 0.000 2.362 230 L HA 0.477 4.817 4.340 0.000 0.000 0.275 230 L C -0.240 176.367 176.870 -0.438 0.000 0.998 230 L CA -0.990 53.690 54.840 -0.268 0.000 0.820 230 L CB 1.809 43.782 42.059 -0.143 0.000 1.270 230 L HN 0.436 nan 8.230 nan 0.000 0.415 231 V N 0.412 119.879 119.914 -0.745 0.000 2.973 231 V HA 0.465 4.585 4.120 0.000 0.000 0.314 231 V C 0.072 175.933 176.094 -0.389 0.000 1.066 231 V CA -0.905 60.998 62.300 -0.663 0.000 1.021 231 V CB 1.400 32.604 31.823 -1.032 0.000 1.076 231 V HN 0.725 nan 8.190 nan 0.000 0.462 232 E N 0.904 120.953 120.200 -0.252 0.000 2.373 232 E HA 0.227 4.577 4.350 0.000 0.000 0.267 232 E C -0.107 176.425 176.600 -0.112 0.000 1.032 232 E CA -0.218 56.092 56.400 -0.151 0.000 0.889 232 E CB 0.791 30.430 29.700 -0.102 0.000 0.984 232 E HN 0.820 nan 8.360 nan 0.000 0.425 233 T N 3.793 118.314 114.554 -0.055 0.000 2.908 233 T HA 0.038 4.388 4.350 0.000 0.000 0.301 233 T C 0.266 175.004 174.700 0.064 0.000 1.019 233 T CA 0.317 62.442 62.100 0.042 0.000 1.152 233 T CB 0.083 68.985 68.868 0.057 0.000 0.966 233 T HN 0.406 nan 8.240 nan 0.000 0.540 234 R N 3.654 124.233 120.500 0.131 0.000 2.803 234 R HA 0.591 4.931 4.340 0.000 0.000 0.276 234 R C -3.189 173.253 176.300 0.237 0.000 0.978 234 R CA -2.496 53.695 56.100 0.151 0.000 0.939 234 R CB 1.423 31.779 30.300 0.093 0.000 1.179 234 R HN 0.272 nan 8.270 nan 0.000 0.472 235 P HA 0.104 nan 4.420 nan 0.000 0.281 235 P C -0.085 177.149 177.300 -0.110 0.000 1.252 235 P CA -0.158 62.923 63.100 -0.032 0.000 0.778 235 P CB 1.728 33.439 31.700 0.019 0.000 0.895 236 A N 3.451 126.128 122.820 -0.237 0.000 2.119 236 A HA 0.265 4.585 4.320 0.000 0.000 0.216 236 A C 1.715 179.227 177.584 -0.120 0.000 1.152 236 A CA 1.308 53.262 52.037 -0.138 0.000 0.708 236 A CB -1.232 17.673 19.000 -0.159 0.000 0.805 236 A HN 0.690 nan 8.150 nan 0.000 0.460 237 G N -0.014 108.687 108.800 -0.165 0.000 2.195 237 G HA2 -0.274 3.686 3.960 0.000 0.000 0.246 237 G HA3 -0.274 3.686 3.960 0.000 0.000 0.246 237 G C 0.298 175.128 174.900 -0.116 0.000 0.984 237 G CA 0.801 45.832 45.100 -0.114 0.000 0.633 237 G HN 0.892 nan 8.290 nan 0.000 0.525 238 D N -0.473 119.840 120.400 -0.144 0.000 2.538 238 D HA 0.455 5.095 4.640 0.000 0.000 0.231 238 D C 1.608 177.823 176.300 -0.142 0.000 1.229 238 D CA 0.541 54.471 54.000 -0.116 0.000 0.828 238 D CB -0.254 40.493 40.800 -0.088 0.000 1.035 238 D HN 1.539 nan 8.370 nan 0.000 0.495 239 G N 0.286 108.961 108.800 -0.207 0.000 2.254 239 G HA2 -0.269 3.691 3.960 0.000 0.000 0.225 239 G HA3 -0.269 3.691 3.960 0.000 0.000 0.225 239 G C 0.577 175.290 174.900 -0.312 0.000 1.003 239 G CA 0.343 45.316 45.100 -0.212 0.000 0.622 239 G HN 0.814 nan 8.290 nan 0.000 0.507 240 T N -1.066 113.279 114.554 -0.348 0.000 2.897 240 T HA 0.779 5.129 4.350 0.000 0.000 0.278 240 T C -0.060 174.165 174.700 -0.793 0.000 0.981 240 T CA -0.556 61.337 62.100 -0.345 0.000 0.973 240 T CB 1.957 70.733 68.868 -0.153 0.000 1.092 240 T HN 0.421 nan 8.240 nan 0.000 0.543 241 F N -0.356 119.307 119.950 -0.477 0.000 2.618 241 F HA 0.618 5.145 4.527 0.000 0.000 0.332 241 F C 0.481 175.698 175.800 -0.971 0.000 1.061 241 F CA -0.996 56.594 58.000 -0.684 0.000 0.974 241 F CB 2.261 40.856 39.000 -0.675 0.000 1.310 241 F HN 0.585 nan 8.300 nan 0.000 0.491 242 Q N 0.725 120.404 119.800 -0.201 0.000 2.495 242 Q HA 0.693 5.033 4.340 0.000 0.000 0.287 242 Q C -1.507 174.710 176.000 0.361 0.000 1.078 242 Q CA -1.371 54.527 55.803 0.160 0.000 0.793 242 Q CB 3.802 32.688 28.738 0.246 0.000 1.459 242 Q HN 0.543 nan 8.270 nan 0.000 0.422 243 K N 0.997 121.657 120.400 0.433 0.000 2.653 243 K HA 0.340 4.661 4.320 0.000 0.000 0.274 243 K C -2.162 174.492 176.600 0.091 0.000 0.974 243 K CA -0.546 55.840 56.287 0.166 0.000 0.868 243 K CB 1.572 34.191 32.500 0.198 0.000 1.408 243 K HN 0.775 nan 8.250 nan 0.000 0.397 244 W N 1.098 122.250 121.300 -0.247 0.000 3.118 244 W HA 0.820 5.480 4.660 0.000 0.000 0.328 244 W C -1.973 174.371 176.519 -0.292 0.000 1.239 244 W CA -0.999 56.063 57.345 -0.471 0.000 1.176 244 W CB 1.392 30.105 29.460 -1.245 0.000 1.433 244 W HN 0.695 nan 8.180 nan 0.000 0.562 245 A N 1.463 124.412 122.820 0.215 0.000 2.398 245 A HA 0.876 5.196 4.320 0.000 0.000 0.301 245 A C -1.322 176.644 177.584 0.637 0.000 1.041 245 A CA -0.470 51.744 52.037 0.295 0.000 0.711 245 A CB 1.341 20.428 19.000 0.144 0.000 1.240 245 A HN 1.297 nan 8.150 nan 0.000 0.420 246 A N 0.934 124.079 122.820 0.543 0.000 2.380 246 A HA 0.879 5.199 4.320 0.000 0.000 0.315 246 A C -1.039 176.477 177.584 -0.114 0.000 1.101 246 A CA -0.680 51.518 52.037 0.269 0.000 0.771 246 A CB 1.709 20.786 19.000 0.129 0.000 1.287 246 A HN 2.043 nan 8.150 nan 0.000 0.436 247 V N 1.713 121.286 119.914 -0.568 0.000 2.841 247 V HA 0.573 4.694 4.120 0.000 0.000 0.310 247 V C -1.127 174.609 176.094 -0.595 0.000 1.090 247 V CA -0.482 61.401 62.300 -0.694 0.000 0.930 247 V CB 2.162 33.258 31.823 -1.213 0.000 1.014 247 V HN 0.796 nan 8.190 nan 0.000 0.425 248 V N 7.069 126.730 119.914 -0.421 0.000 2.385 248 V HA 0.549 4.669 4.120 0.000 0.000 0.269 248 V C 0.003 175.841 176.094 -0.427 0.000 1.043 248 V CA -0.029 62.045 62.300 -0.376 0.000 0.906 248 V CB 1.343 33.019 31.823 -0.246 0.000 0.995 248 V HN 0.874 nan 8.190 nan 0.000 0.467 249 V N 3.861 123.476 119.914 -0.499 0.000 2.914 249 V HA 0.731 4.851 4.120 0.000 0.000 0.314 249 V C -2.892 173.031 176.094 -0.284 0.000 1.084 249 V CA -3.125 58.879 62.300 -0.493 0.000 0.963 249 V CB 2.135 33.385 31.823 -0.954 0.000 1.025 249 V HN 0.614 nan 8.190 nan 0.000 0.432 250 P HA 0.183 nan 4.420 nan 0.000 0.266 250 P C 0.130 177.411 177.300 -0.031 0.000 1.215 250 P CA 0.296 63.348 63.100 -0.079 0.000 0.763 250 P CB 0.327 32.039 31.700 0.021 0.000 0.806 251 S N 2.820 118.497 115.700 -0.039 0.000 2.563 251 S HA 0.274 4.744 4.470 0.000 0.000 0.294 251 S C 1.432 176.079 174.600 0.078 0.000 1.279 251 S CA 0.373 58.598 58.200 0.042 0.000 1.069 251 S CB -0.505 62.725 63.200 0.050 0.000 0.828 251 S HN 0.935 nan 8.310 nan 0.000 0.497 252 G N 2.585 111.448 108.800 0.105 0.000 2.213 252 G HA2 -0.226 3.734 3.960 0.000 0.000 0.226 252 G HA3 -0.226 3.734 3.960 0.000 0.000 0.226 252 G C 0.434 175.405 174.900 0.118 0.000 0.992 252 G CA 0.267 45.428 45.100 0.102 0.000 0.632 252 G HN 0.680 nan 8.290 nan 0.000 0.511 253 Q N -0.363 119.520 119.800 0.139 0.000 2.217 253 Q HA 0.254 4.594 4.340 0.000 0.000 0.217 253 Q C 1.800 177.980 176.000 0.301 0.000 0.844 253 Q CA 0.282 56.203 55.803 0.197 0.000 0.957 253 Q CB 0.367 29.236 28.738 0.218 0.000 1.127 253 Q HN 0.574 nan 8.270 nan 0.000 0.503 254 E N 1.478 121.823 120.200 0.243 0.000 2.114 254 E HA -0.278 4.072 4.350 0.000 0.000 0.199 254 E C 1.880 178.723 176.600 0.405 0.000 1.008 254 E CA 1.642 58.221 56.400 0.298 0.000 0.810 254 E CB -0.075 29.823 29.700 0.329 0.000 0.739 254 E HN 0.330 nan 8.360 nan 0.000 0.456 255 Q N 1.025 121.003 119.800 0.297 0.000 2.376 255 Q HA -0.194 4.146 4.340 0.000 0.000 0.211 255 Q C 1.464 177.584 176.000 0.202 0.000 0.986 255 Q CA 1.417 57.357 55.803 0.227 0.000 0.886 255 Q CB -0.325 28.498 28.738 0.141 0.000 0.927 255 Q HN 0.335 nan 8.270 nan 0.000 0.457 256 R N -0.695 119.934 120.500 0.216 0.000 2.200 256 R HA 0.097 4.438 4.340 0.000 0.000 0.208 256 R C 0.066 176.332 176.300 -0.057 0.000 1.033 256 R CA 0.278 56.394 56.100 0.027 0.000 1.000 256 R CB 0.116 30.343 30.300 -0.121 0.000 0.906 256 R HN 0.216 nan 8.270 nan 0.000 0.462 257 Y N 0.449 120.847 120.300 0.163 0.000 2.352 257 Y HA 0.279 4.829 4.550 0.000 0.000 0.326 257 Y C 0.683 176.787 175.900 0.341 0.000 1.166 257 Y CA -0.690 57.559 58.100 0.249 0.000 1.182 257 Y CB 1.606 40.176 38.460 0.183 0.000 1.216 257 Y HN -0.114 nan 8.280 nan 0.000 0.474 258 T N -1.508 113.363 114.554 0.528 0.000 2.916 258 T HA 0.441 4.791 4.350 0.000 0.000 0.305 258 T C -1.342 173.350 174.700 -0.013 0.000 1.119 258 T CA -0.890 61.346 62.100 0.228 0.000 1.008 258 T CB 1.023 69.910 68.868 0.031 0.000 1.129 258 T HN 0.824 nan 8.240 nan 0.000 0.480 259 c N 3.807 122.109 118.600 -0.496 0.000 2.303 259 c HA 0.627 5.197 4.570 0.000 0.000 0.326 259 c C -0.426 173.256 174.090 -0.679 0.000 1.285 259 c CA -0.339 55.463 56.329 -0.878 0.000 1.675 259 c CB -0.797 41.010 42.510 -1.173 0.000 2.289 259 c HN 0.988 nan 8.230 nan 0.000 0.512 260 H N 4.475 123.377 119.070 -0.280 0.000 2.481 260 H HA 0.460 5.016 4.556 0.000 0.000 0.333 260 H C -0.693 174.533 175.328 -0.170 0.000 1.066 260 H CA -0.180 55.771 56.048 -0.161 0.000 1.209 260 H CB 1.799 31.502 29.762 -0.097 0.000 1.445 260 H HN 0.529 nan 8.280 nan 0.000 0.488 261 V N 4.520 124.397 119.914 -0.061 0.000 2.357 261 V HA 0.210 4.330 4.120 0.000 0.000 0.284 261 V C -0.060 176.008 176.094 -0.042 0.000 1.018 261 V CA -0.762 61.487 62.300 -0.086 0.000 0.841 261 V CB 1.551 33.308 31.823 -0.110 0.000 0.991 261 V HN 0.700 nan 8.190 nan 0.000 0.437 262 Q N 3.193 122.962 119.800 -0.052 0.000 2.322 262 Q HA 0.677 5.017 4.340 0.000 0.000 0.265 262 Q C -1.013 174.978 176.000 -0.014 0.000 0.985 262 Q CA -0.510 55.275 55.803 -0.031 0.000 0.849 262 Q CB 2.117 30.829 28.738 -0.044 0.000 1.274 262 Q HN 0.869 nan 8.270 nan 0.000 0.449 263 H N 0.023 119.028 119.070 -0.109 0.000 3.087 263 H HA 0.049 4.605 4.556 0.000 0.000 0.348 263 H C -0.076 175.221 175.328 -0.052 0.000 1.092 263 H CA -0.427 55.553 56.048 -0.113 0.000 1.285 263 H CB 1.191 30.860 29.762 -0.155 0.000 1.875 263 H HN 0.753 nan 8.280 nan 0.000 0.512 264 E N 2.366 122.318 120.200 -0.413 0.000 2.455 264 E HA -0.085 4.265 4.350 0.000 0.000 0.202 264 E C 1.139 177.700 176.600 -0.066 0.000 1.045 264 E CA 1.115 57.387 56.400 -0.215 0.000 0.872 264 E CB 0.056 29.619 29.700 -0.229 0.000 0.792 264 E HN 0.664 nan 8.360 nan 0.000 0.542 265 G N 0.824 109.686 108.800 0.104 0.000 2.880 265 G HA2 0.106 4.066 3.960 0.000 0.000 0.209 265 G HA3 0.106 4.066 3.960 0.000 0.000 0.209 265 G C 0.429 175.449 174.900 0.199 0.000 1.157 265 G CA -0.274 45.001 45.100 0.292 0.000 0.779 265 G HN 0.114 nan 8.290 nan 0.000 0.539 266 L N 0.583 121.898 121.223 0.153 0.000 2.282 266 L HA 0.301 4.641 4.340 0.000 0.000 0.288 266 L C -1.362 175.540 176.870 0.053 0.000 1.033 266 L CA -1.903 52.992 54.840 0.092 0.000 0.807 266 L CB 2.250 44.356 42.059 0.078 0.000 1.209 266 L HN -0.103 nan 8.230 nan 0.000 0.423 267 P HA -0.172 nan 4.420 nan 0.000 0.216 267 P C -0.404 176.909 177.300 0.022 0.000 1.154 267 P CA 1.442 64.560 63.100 0.031 0.000 0.865 267 P CB 0.090 31.808 31.700 0.030 0.000 0.789 268 K N -2.828 117.587 120.400 0.025 0.000 2.551 268 K HA 0.418 4.738 4.320 0.000 0.000 0.269 268 K C -3.417 173.199 176.600 0.026 0.000 0.949 268 K CA -2.501 53.798 56.287 0.020 0.000 0.849 268 K CB 0.223 32.734 32.500 0.019 0.000 1.411 268 K HN -0.287 nan 8.250 nan 0.000 0.432 269 P HA 0.101 nan 4.420 nan 0.000 0.267 269 P C -0.482 176.844 177.300 0.043 0.000 1.201 269 P CA -0.118 63.004 63.100 0.035 0.000 0.775 269 P CB 0.380 32.108 31.700 0.046 0.000 0.854 270 L N 1.636 122.872 121.223 0.022 0.000 2.325 270 L HA 0.416 4.756 4.340 0.000 0.000 0.279 270 L C 0.322 177.158 176.870 -0.056 0.000 1.054 270 L CA -0.263 54.573 54.840 -0.007 0.000 0.804 270 L CB 1.398 43.440 42.059 -0.028 0.000 1.200 270 L HN 0.294 nan 8.230 nan 0.000 0.436 271 T N 4.233 118.737 114.554 -0.083 0.000 2.786 271 T HA 0.599 4.949 4.350 0.000 0.000 0.283 271 T C -0.384 174.216 174.700 -0.167 0.000 0.992 271 T CA -0.429 61.528 62.100 -0.238 0.000 0.954 271 T CB 1.071 69.881 68.868 -0.096 0.000 0.934 271 T HN 0.272 nan 8.240 nan 0.000 0.440 272 L N 4.136 125.227 121.223 -0.219 0.000 2.356 272 L HA 0.644 4.984 4.340 0.000 0.000 0.277 272 L C -0.015 176.860 176.870 0.007 0.000 0.996 272 L CA -1.055 53.738 54.840 -0.078 0.000 0.822 272 L CB 1.813 43.832 42.059 -0.068 0.000 1.256 272 L HN 0.442 nan 8.230 nan 0.000 0.413 273 R N 2.159 122.713 120.500 0.090 0.000 2.534 273 R HA 0.304 4.644 4.340 0.000 0.000 0.301 273 R C -0.430 176.021 176.300 0.252 0.000 0.961 273 R CA -0.708 55.507 56.100 0.191 0.000 0.871 273 R CB 2.216 32.595 30.300 0.133 0.000 1.170 273 R HN 0.665 nan 8.270 nan 0.000 0.446 274 W N 0.000 121.393 121.300 0.156 0.000 2.388 274 W HA 0.000 4.660 4.660 0.000 0.000 0.303 274 W CA 0.000 57.422 57.345 0.128 0.000 1.226 274 W CB 0.000 29.548 29.460 0.146 0.000 1.126 274 W HN 0.000 nan 8.180 nan 0.000 0.535