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 1a1m_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFYT AMSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASPRTEPRPP DATA SEQUENCE WIEQEGPEYW DRNTQIFKTN TQTYRENLRI ALRYYNQSEA GSHIIQRMYG DATA SEQUENCE cDLGPDGRLL RGHDQSAYDG KDYIALNEDL SSWTAADTAA QITQRKWEAA DATA SEQUENCE RVAEQLRAYL EGLcVEWLRR YLENGKETLQ RADPPKTHVT HHPVSDHEAT DATA SEQUENCE LRcWALGFYP AEITLTWQRD GEDQTQDTEL VETRPAGDRT FQKWAAVVVP DATA SEQUENCE SGEEQRYTcH VQHEGLPKPL TLRWEPHH 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 -0.001 0.000 0.244 1 G C 0.000 174.643 174.900 -0.429 0.000 0.946 1 G CA 0.000 44.966 45.100 -0.223 0.000 0.502 2 S N 0.852 116.321 115.700 -0.385 0.000 2.632 2 S HA 0.791 5.261 4.470 -0.001 0.000 0.271 2 S C -0.593 173.685 174.600 -0.537 0.000 1.260 2 S CA -0.373 57.610 58.200 -0.361 0.000 1.010 2 S CB 1.504 64.611 63.200 -0.155 0.000 0.965 2 S HN 0.657 nan 8.310 nan 0.000 0.534 3 H N -0.076 119.003 119.070 0.016 0.000 2.946 3 H HA 0.767 5.322 4.556 -0.001 0.000 0.365 3 H C -0.675 174.682 175.328 0.049 0.000 1.197 3 H CA -0.647 55.420 56.048 0.033 0.000 1.131 3 H CB 1.912 31.689 29.762 0.024 0.000 1.849 3 H HN 0.922 nan 8.280 nan 0.000 0.555 4 S N 0.700 116.532 115.700 0.220 0.000 2.550 4 S HA 0.560 5.029 4.470 -0.001 0.000 0.270 4 S C -0.821 173.890 174.600 0.185 0.000 1.145 4 S CA -0.985 57.313 58.200 0.164 0.000 0.852 4 S CB 2.521 65.790 63.200 0.114 0.000 1.119 4 S HN 0.581 nan 8.310 nan 0.000 0.465 5 M N 1.927 121.637 119.600 0.183 0.000 2.311 5 M HA 0.775 5.254 4.480 -0.001 0.000 0.325 5 M C -1.322 175.066 176.300 0.147 0.000 1.061 5 M CA -0.366 55.069 55.300 0.226 0.000 0.957 5 M CB 1.595 34.370 32.600 0.292 0.000 1.646 5 M HN 0.812 nan 8.290 nan 0.000 0.434 6 R N 3.060 123.613 120.500 0.089 0.000 2.574 6 R HA 0.492 4.831 4.340 -0.001 0.000 0.288 6 R C -2.389 173.713 176.300 -0.330 0.000 1.004 6 R CA -0.350 55.661 56.100 -0.147 0.000 0.895 6 R CB 1.368 31.579 30.300 -0.149 0.000 1.191 6 R HN 0.683 nan 8.270 nan 0.000 0.444 7 Y N 3.655 123.607 120.300 -0.580 0.000 2.341 7 Y HA 0.503 5.052 4.550 -0.001 0.000 0.337 7 Y C -0.590 174.878 175.900 -0.720 0.000 1.014 7 Y CA -0.364 57.431 58.100 -0.508 0.000 1.111 7 Y CB 1.280 39.281 38.460 -0.766 0.000 1.194 7 Y HN 0.412 nan 8.280 nan 0.000 0.462 8 F N 3.467 123.431 119.950 0.024 0.000 2.460 8 F HA 0.415 4.942 4.527 0.000 0.000 0.341 8 F C -1.028 174.893 175.800 0.201 0.000 1.130 8 F CA -1.240 56.770 58.000 0.018 0.000 0.962 8 F CB 0.716 39.709 39.000 -0.011 0.000 1.171 8 F HN 0.292 nan 8.300 nan 0.000 0.436 9 Y N 1.114 121.455 120.300 0.069 0.000 2.387 9 Y HA 0.644 5.193 4.550 -0.001 0.000 0.336 9 Y C 0.235 176.047 175.900 -0.148 0.000 1.067 9 Y CA -1.888 56.112 58.100 -0.166 0.000 1.114 9 Y CB 2.012 40.397 38.460 -0.126 0.000 1.208 9 Y HN 0.392 nan 8.280 nan 0.000 0.458 10 T N 2.183 116.656 114.554 -0.134 0.000 2.928 10 T HA 0.757 5.107 4.350 -0.001 0.000 0.296 10 T C -0.945 173.722 174.700 -0.054 0.000 1.000 10 T CA -0.737 61.338 62.100 -0.042 0.000 0.989 10 T CB 1.481 70.330 68.868 -0.031 0.000 1.005 10 T HN 0.676 nan 8.240 nan 0.000 0.442 11 A N 3.918 126.800 122.820 0.104 0.000 2.332 11 A HA 0.832 5.152 4.320 -0.001 0.000 0.300 11 A C -0.707 176.970 177.584 0.156 0.000 1.153 11 A CA -0.769 51.393 52.037 0.209 0.000 0.764 11 A CB 0.588 19.816 19.000 0.381 0.000 1.174 11 A HN 0.795 nan 8.150 nan 0.000 0.467 12 M N 2.500 122.169 119.600 0.115 0.000 2.253 12 M HA 0.406 4.885 4.480 -0.001 0.000 0.314 12 M C 0.321 176.669 176.300 0.080 0.000 1.019 12 M CA -0.292 55.054 55.300 0.077 0.000 0.932 12 M CB 2.324 34.944 32.600 0.033 0.000 1.606 12 M HN 0.720 nan 8.290 nan 0.000 0.430 13 S N 2.686 118.434 115.700 0.080 0.000 2.616 13 S HA 0.793 5.263 4.470 -0.001 0.000 0.277 13 S C -0.306 174.309 174.600 0.025 0.000 1.234 13 S CA -0.974 57.269 58.200 0.071 0.000 1.028 13 S CB 0.908 64.172 63.200 0.106 0.000 0.988 13 S HN 0.836 nan 8.310 nan 0.000 0.522 14 R N -0.296 120.217 120.500 0.021 0.000 2.984 14 R HA 0.357 4.696 4.340 -0.001 0.000 0.252 14 R C -3.487 172.816 176.300 0.006 0.000 1.842 14 R CA -1.528 54.572 56.100 0.001 0.000 1.389 14 R CB -0.044 30.257 30.300 0.003 0.000 1.454 14 R HN 0.340 nan 8.270 nan 0.000 0.578 15 P HA 0.033 nan 4.420 nan 0.000 0.262 15 P C 0.898 178.200 177.300 0.004 0.000 1.182 15 P CA 1.472 64.578 63.100 0.009 0.000 0.761 15 P CB 0.861 32.566 31.700 0.008 0.000 0.795 16 G N 3.158 111.962 108.800 0.008 0.000 2.179 16 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.260 16 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.260 16 G C 0.528 175.430 174.900 0.003 0.000 0.977 16 G CA -0.261 44.842 45.100 0.004 0.000 0.641 16 G HN 0.590 nan 8.290 nan 0.000 0.533 17 R N -0.242 120.261 120.500 0.004 0.000 2.661 17 R HA 0.502 4.842 4.340 -0.001 0.000 0.429 17 R C 0.922 177.227 176.300 0.008 0.000 1.044 17 R CA 0.274 56.376 56.100 0.003 0.000 1.065 17 R CB 0.719 31.018 30.300 -0.001 0.000 1.377 17 R HN 1.529 nan 8.270 nan 0.000 0.600 18 G N 1.018 109.825 108.800 0.012 0.000 2.631 18 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.504 18 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.504 18 G C -0.796 174.119 174.900 0.026 0.000 1.306 18 G CA -0.925 44.185 45.100 0.017 0.000 0.897 18 G HN 0.090 nan 8.290 nan 0.000 0.520 19 E N 0.719 120.939 120.200 0.032 0.000 2.374 19 E HA 0.452 4.802 4.350 -0.001 0.000 0.260 19 E C -1.893 174.743 176.600 0.059 0.000 1.101 19 E CA -1.340 55.086 56.400 0.044 0.000 0.907 19 E CB 0.263 29.990 29.700 0.046 0.000 1.014 19 E HN 0.280 nan 8.360 nan 0.000 0.427 20 P HA 0.069 nan 4.420 nan 0.000 0.269 20 P C -0.317 177.056 177.300 0.122 0.000 1.209 20 P CA 0.158 63.317 63.100 0.098 0.000 0.776 20 P CB 0.492 32.266 31.700 0.122 0.000 0.876 21 R N 2.925 123.492 120.500 0.113 0.000 2.357 21 R HA 0.415 4.755 4.340 -0.001 0.000 0.296 21 R C -1.259 175.154 176.300 0.189 0.000 1.052 21 R CA -0.448 55.724 56.100 0.121 0.000 0.988 21 R CB 0.123 30.457 30.300 0.056 0.000 1.025 21 R HN 0.370 nan 8.270 nan 0.000 0.469 22 F N 6.076 126.062 119.950 0.059 0.000 2.427 22 F HA 0.469 4.996 4.527 -0.001 0.000 0.348 22 F C -1.391 174.440 175.800 0.053 0.000 1.125 22 F CA -0.951 57.077 58.000 0.047 0.000 0.989 22 F CB 0.849 39.888 39.000 0.066 0.000 1.165 22 F HN 0.351 nan 8.300 nan 0.000 0.442 23 I N 5.536 125.732 120.570 -0.624 0.000 2.509 23 I HA 0.726 4.896 4.170 -0.001 0.000 0.293 23 I C -0.597 175.044 176.117 -0.794 0.000 1.020 23 I CA -0.693 60.306 61.300 -0.503 0.000 1.088 23 I CB 1.974 39.824 38.000 -0.251 0.000 1.267 23 I HN 0.689 nan 8.210 nan 0.000 0.430 24 A N 5.575 128.029 122.820 -0.610 0.000 2.343 24 A HA 0.877 5.197 4.320 -0.001 0.000 0.308 24 A C -0.772 176.692 177.584 -0.199 0.000 1.092 24 A CA -0.643 51.099 52.037 -0.492 0.000 0.751 24 A CB 1.358 19.739 19.000 -1.032 0.000 1.203 24 A HN 0.746 nan 8.150 nan 0.000 0.452 25 V N 0.060 120.014 119.914 0.066 0.000 2.769 25 V HA 1.008 5.128 4.120 -0.001 0.000 0.312 25 V C 0.177 176.398 176.094 0.212 0.000 1.061 25 V CA -0.144 62.210 62.300 0.091 0.000 0.931 25 V CB 1.525 33.429 31.823 0.137 0.000 1.010 25 V HN 1.392 nan 8.190 nan 0.000 0.433 26 G N 1.743 110.490 108.800 -0.089 0.000 2.482 26 G HA2 0.731 4.691 3.960 -0.001 0.000 0.317 26 G HA3 0.731 4.691 3.960 -0.001 0.000 0.317 26 G C -2.015 172.829 174.900 -0.093 0.000 1.241 26 G CA -0.626 44.227 45.100 -0.411 0.000 0.967 26 G HN 0.677 nan 8.290 nan 0.000 0.482 27 Y N -0.370 119.997 120.300 0.111 0.000 2.609 27 Y HA 0.622 5.172 4.550 -0.001 0.000 0.342 27 Y C -0.332 175.838 175.900 0.450 0.000 1.058 27 Y CA -0.897 57.442 58.100 0.398 0.000 1.055 27 Y CB 2.909 41.554 38.460 0.308 0.000 1.292 27 Y HN 0.400 nan 8.280 nan 0.000 0.476 28 V N 3.163 123.422 119.914 0.575 0.000 2.488 28 V HA 0.302 4.422 4.120 -0.001 0.000 0.293 28 V C -0.495 175.824 176.094 0.375 0.000 1.027 28 V CA -0.957 61.552 62.300 0.350 0.000 0.862 28 V CB 0.962 32.881 31.823 0.161 0.000 1.008 28 V HN 0.979 nan 8.190 nan 0.000 0.428 29 D N 3.124 123.714 120.400 0.317 0.000 3.452 29 D HA -0.223 4.416 4.640 -0.001 0.000 0.164 29 D C 0.295 176.814 176.300 0.365 0.000 1.074 29 D CA 1.672 55.843 54.000 0.285 0.000 1.069 29 D CB -0.172 40.797 40.800 0.282 0.000 0.527 29 D HN 0.697 nan 8.370 nan 0.000 0.558 30 D N 0.920 121.548 120.400 0.381 0.000 2.561 30 D HA 0.142 4.781 4.640 -0.001 0.000 0.232 30 D C -0.265 176.433 176.300 0.664 0.000 1.198 30 D CA 0.387 54.685 54.000 0.497 0.000 0.826 30 D CB 0.079 41.087 40.800 0.347 0.000 0.992 30 D HN 0.050 nan 8.370 nan 0.000 0.490 31 T N 0.909 115.816 114.554 0.589 0.000 2.772 31 T HA 0.172 4.522 4.350 -0.001 0.000 0.288 31 T C 0.057 174.832 174.700 0.125 0.000 0.994 31 T CA -0.564 61.769 62.100 0.389 0.000 0.951 31 T CB 2.438 71.570 68.868 0.440 0.000 0.933 31 T HN 0.001 nan 8.240 nan 0.000 0.447 32 Q N 2.411 122.037 119.800 -0.289 0.000 2.327 32 Q HA 0.363 4.702 4.340 -0.001 0.000 0.254 32 Q C -0.190 175.690 176.000 -0.199 0.000 0.952 32 Q CA -0.249 55.132 55.803 -0.703 0.000 0.884 32 Q CB 0.392 28.651 28.738 -0.799 0.000 1.224 32 Q HN 0.829 nan 8.270 nan 0.000 0.422 33 F N 2.073 121.815 119.950 -0.346 0.000 2.876 33 F HA 0.309 4.836 4.527 -0.001 0.000 0.344 33 F C -0.767 174.921 175.800 -0.187 0.000 1.029 33 F CA -0.347 57.428 58.000 -0.376 0.000 1.154 33 F CB 0.378 39.031 39.000 -0.578 0.000 1.040 33 F HN 0.208 nan 8.300 nan 0.000 0.576 34 V N 0.056 119.565 119.914 -0.676 0.000 3.130 34 V HA 0.784 4.903 4.120 -0.001 0.000 0.310 34 V C -0.893 175.085 176.094 -0.193 0.000 1.158 34 V CA -1.027 61.082 62.300 -0.317 0.000 1.029 34 V CB 1.879 33.545 31.823 -0.261 0.000 1.057 34 V HN 0.603 nan 8.190 nan 0.000 0.436 35 R N 1.514 121.985 120.500 -0.048 0.000 2.680 35 R HA 0.728 5.068 4.340 -0.001 0.000 0.269 35 R C -2.756 173.551 176.300 0.011 0.000 1.026 35 R CA -0.488 55.572 56.100 -0.066 0.000 0.889 35 R CB 2.470 32.716 30.300 -0.091 0.000 1.241 35 R HN 1.001 nan 8.270 nan 0.000 0.463 36 F N 2.072 121.875 119.950 -0.245 0.000 2.604 36 F HA 0.430 4.957 4.527 0.000 0.000 0.316 36 F C -1.936 173.741 175.800 -0.204 0.000 1.136 36 F CA -0.583 57.289 58.000 -0.215 0.000 0.989 36 F CB 2.166 40.942 39.000 -0.375 0.000 1.258 36 F HN 0.645 nan 8.300 nan 0.000 0.451 37 D N 2.640 122.603 120.400 -0.728 0.000 2.788 37 D HA 0.222 4.862 4.640 -0.001 0.000 0.247 37 D C 0.350 176.341 176.300 -0.515 0.000 1.236 37 D CA 0.021 53.778 54.000 -0.404 0.000 0.898 37 D CB 2.224 42.861 40.800 -0.271 0.000 1.401 37 D HN 0.517 nan 8.370 nan 0.000 0.549 38 S N 2.094 117.713 115.700 -0.134 0.000 2.481 38 S HA -0.104 4.366 4.470 -0.001 0.000 0.231 38 S C 0.931 175.501 174.600 -0.050 0.000 0.996 38 S CA 0.489 58.689 58.200 -0.001 0.000 0.942 38 S CB 0.151 63.508 63.200 0.261 0.000 0.768 38 S HN 0.326 nan 8.310 nan 0.000 0.520 39 D N 2.091 122.449 120.400 -0.070 0.000 2.324 39 D HA 0.465 5.104 4.640 -0.001 0.000 0.235 39 D C 0.342 176.589 176.300 -0.087 0.000 1.095 39 D CA 0.178 54.143 54.000 -0.059 0.000 0.871 39 D CB 0.270 41.043 40.800 -0.044 0.000 0.906 39 D HN 0.584 nan 8.370 nan 0.000 0.522 40 A N 0.137 122.877 122.820 -0.134 0.000 2.312 40 A HA 0.740 5.059 4.320 -0.001 0.000 0.328 40 A C 0.096 177.619 177.584 -0.101 0.000 1.158 40 A CA -0.644 51.315 52.037 -0.130 0.000 0.821 40 A CB 1.008 19.896 19.000 -0.187 0.000 1.170 40 A HN 0.136 nan 8.150 nan 0.000 0.490 41 A N 1.261 124.036 122.820 -0.076 0.000 2.454 41 A HA 0.515 4.835 4.320 -0.001 0.000 0.260 41 A C 0.853 178.400 177.584 -0.060 0.000 1.106 41 A CA 0.794 52.799 52.037 -0.054 0.000 0.780 41 A CB -0.536 18.437 19.000 -0.044 0.000 1.044 41 A HN 2.359 nan 8.150 nan 0.000 0.498 42 S N 1.849 117.522 115.700 -0.045 0.000 3.727 42 S HA -0.081 4.389 4.470 -0.001 0.000 0.444 42 S C -2.464 172.095 174.600 -0.068 0.000 0.867 42 S CA 0.035 58.213 58.200 -0.035 0.000 1.324 42 S CB -1.191 61.992 63.200 -0.029 0.000 0.890 42 S HN 0.682 nan 8.310 nan 0.000 0.599 43 P HA 0.403 nan 4.420 nan 0.000 0.271 43 P C -0.038 177.212 177.300 -0.083 0.000 1.226 43 P CA -0.011 62.934 63.100 -0.257 0.000 0.765 43 P CB 0.504 32.015 31.700 -0.315 0.000 0.835 44 R N 0.236 120.678 120.500 -0.097 0.000 2.734 44 R HA 0.647 4.987 4.340 -0.001 0.000 0.271 44 R C -0.957 175.515 176.300 0.286 0.000 1.021 44 R CA -0.982 55.247 56.100 0.215 0.000 0.893 44 R CB 0.465 30.838 30.300 0.122 0.000 1.244 44 R HN 0.319 nan 8.270 nan 0.000 0.464 45 T N -0.596 114.274 114.554 0.526 0.000 2.794 45 T HA 0.264 4.614 4.350 -0.001 0.000 0.296 45 T C -0.334 174.591 174.700 0.375 0.000 0.949 45 T CA -0.415 62.018 62.100 0.556 0.000 1.101 45 T CB 0.716 70.015 68.868 0.720 0.000 0.905 45 T HN 0.575 nan 8.240 nan 0.000 0.516 46 E N 4.501 124.822 120.200 0.200 0.000 2.221 46 E HA 0.433 4.783 4.350 -0.001 0.000 0.268 46 E C -2.557 174.072 176.600 0.048 0.000 0.933 46 E CA -2.672 53.727 56.400 -0.000 0.000 0.809 46 E CB 1.861 31.511 29.700 -0.083 0.000 1.190 46 E HN 0.557 nan 8.360 nan 0.000 0.406 47 P HA 0.171 nan 4.420 nan 0.000 0.280 47 P C -0.280 176.969 177.300 -0.085 0.000 1.244 47 P CA -0.349 62.759 63.100 0.012 0.000 0.784 47 P CB 1.031 32.684 31.700 -0.079 0.000 0.913 48 R N 1.615 122.046 120.500 -0.115 0.000 2.476 48 R HA 0.344 4.683 4.340 -0.001 0.000 0.276 48 R C -1.939 174.229 176.300 -0.219 0.000 0.941 48 R CA -0.655 55.346 56.100 -0.165 0.000 1.088 48 R CB 0.079 30.273 30.300 -0.177 0.000 1.216 48 R HN 0.560 nan 8.270 nan 0.000 0.533 49 P HA 0.374 nan 4.420 nan 0.000 0.357 49 P C -2.771 174.239 177.300 -0.483 0.000 1.392 49 P CA -1.610 61.201 63.100 -0.481 0.000 1.388 49 P CB 3.410 34.562 31.700 -0.914 0.000 2.484 50 P HA -0.117 nan 4.420 nan 0.000 0.216 50 P C 1.427 178.686 177.300 -0.068 0.000 1.153 50 P CA 1.722 64.748 63.100 -0.124 0.000 0.858 50 P CB -0.372 31.332 31.700 0.006 0.000 0.789 51 W N -1.347 119.967 121.300 0.022 0.000 2.525 51 W HA 0.035 4.694 4.660 -0.001 0.000 0.259 51 W C 1.269 177.810 176.519 0.037 0.000 1.253 51 W CA 0.047 57.403 57.345 0.019 0.000 1.262 51 W CB -1.364 28.088 29.460 -0.013 0.000 1.122 51 W HN -0.072 nan 8.180 nan 0.000 0.607 52 I N 1.690 122.207 120.570 -0.088 0.000 3.226 52 I HA -0.050 4.120 4.170 -0.001 0.000 0.277 52 I C 2.174 178.444 176.117 0.255 0.000 1.243 52 I CA 0.860 62.189 61.300 0.050 0.000 1.459 52 I CB -0.373 37.609 38.000 -0.031 0.000 1.093 52 I HN -0.121 nan 8.210 nan 0.000 0.453 53 E N 0.178 120.490 120.200 0.187 0.000 2.204 53 E HA -0.294 4.055 4.350 -0.001 0.000 0.195 53 E C 1.849 178.593 176.600 0.241 0.000 0.990 53 E CA 1.254 57.780 56.400 0.210 0.000 0.821 53 E CB -0.183 29.551 29.700 0.055 0.000 0.750 53 E HN 0.693 nan 8.360 nan 0.000 0.477 54 Q N 1.063 120.980 119.800 0.195 0.000 2.436 54 Q HA -0.055 4.284 4.340 -0.001 0.000 0.209 54 Q C 0.045 176.162 176.000 0.195 0.000 0.965 54 Q CA 0.496 56.401 55.803 0.171 0.000 0.910 54 Q CB 0.114 28.935 28.738 0.139 0.000 0.980 54 Q HN 0.017 nan 8.270 nan 0.000 0.491 55 E N 1.850 122.178 120.200 0.214 0.000 2.384 55 E HA 0.140 4.489 4.350 -0.001 0.000 0.266 55 E C 0.311 177.095 176.600 0.307 0.000 1.012 55 E CA 0.559 57.009 56.400 0.082 0.000 0.901 55 E CB 0.691 30.069 29.700 -0.537 0.000 0.967 55 E HN 0.394 nan 8.360 nan 0.000 0.435 56 G N 3.469 112.412 108.800 0.239 0.000 2.716 56 G HA2 0.046 4.006 3.960 -0.001 0.000 0.251 56 G HA3 0.046 4.006 3.960 -0.001 0.000 0.251 56 G C -1.211 173.948 174.900 0.432 0.000 1.224 56 G CA -0.741 44.536 45.100 0.297 0.000 0.891 56 G HN 0.343 nan 8.290 nan 0.000 0.561 57 P HA -0.107 nan 4.420 nan 0.000 0.216 57 P C 1.110 178.600 177.300 0.316 0.000 1.153 57 P CA 1.400 64.726 63.100 0.378 0.000 0.848 57 P CB 0.212 32.048 31.700 0.227 0.000 0.787 58 E N -1.286 119.050 120.200 0.227 0.000 2.265 58 E HA -0.203 4.147 4.350 -0.001 0.000 0.196 58 E C 2.122 178.799 176.600 0.129 0.000 0.996 58 E CA 0.742 57.238 56.400 0.160 0.000 0.832 58 E CB -0.652 29.130 29.700 0.136 0.000 0.756 58 E HN 0.356 nan 8.360 nan 0.000 0.491 59 Y N -0.273 120.028 120.300 0.001 0.000 2.184 59 Y HA -0.204 4.345 4.550 -0.001 0.000 0.290 59 Y C 1.509 177.240 175.900 -0.282 0.000 1.129 59 Y CA 1.464 59.447 58.100 -0.195 0.000 1.144 59 Y CB -0.292 37.974 38.460 -0.322 0.000 0.995 59 Y HN 0.013 nan 8.280 nan 0.000 0.513 60 W N 0.921 122.346 121.300 0.208 0.000 2.402 60 W HA -0.124 4.536 4.660 0.001 0.000 0.286 60 W C 1.930 178.459 176.519 0.016 0.000 1.221 60 W CA 1.036 58.449 57.345 0.114 0.000 1.257 60 W CB -0.234 29.340 29.460 0.190 0.000 1.120 60 W HN 0.093 nan 8.180 nan 0.000 0.551 61 D N -0.426 120.085 120.400 0.184 0.000 2.120 61 D HA -0.122 4.518 4.640 -0.001 0.000 0.202 61 D C 2.199 178.479 176.300 -0.034 0.000 0.972 61 D CA 0.879 54.936 54.000 0.095 0.000 0.837 61 D CB -0.538 40.318 40.800 0.092 0.000 0.989 61 D HN -0.077 nan 8.370 nan 0.000 0.469 62 R N 1.054 121.486 120.500 -0.113 0.000 2.096 62 R HA -0.115 4.225 4.340 -0.001 0.000 0.240 62 R C 1.765 177.861 176.300 -0.341 0.000 1.139 62 R CA 1.085 57.056 56.100 -0.216 0.000 0.952 62 R CB -0.494 29.656 30.300 -0.251 0.000 0.854 62 R HN 0.288 nan 8.270 nan 0.000 0.436 63 N N -0.685 117.757 118.700 -0.429 0.000 2.039 63 N HA -0.126 4.613 4.740 -0.001 0.000 0.193 63 N C 1.639 176.928 175.510 -0.369 0.000 1.044 63 N CA 2.142 54.881 53.050 -0.518 0.000 0.847 63 N CB -0.260 37.987 38.487 -0.401 0.000 1.030 63 N HN 0.249 nan 8.380 nan 0.000 0.422 64 T N 1.153 115.695 114.554 -0.021 0.000 2.665 64 T HA -0.204 4.146 4.350 -0.001 0.000 0.268 64 T C 1.915 176.590 174.700 -0.042 0.000 1.035 64 T CA 1.360 63.539 62.100 0.131 0.000 1.151 64 T CB -0.341 68.673 68.868 0.245 0.000 0.862 64 T HN 0.207 nan 8.240 nan 0.000 0.438 65 Q N 0.451 120.194 119.800 -0.095 0.000 2.226 65 Q HA 0.049 4.388 4.340 -0.001 0.000 0.204 65 Q C 1.960 177.828 176.000 -0.219 0.000 0.975 65 Q CA 1.243 56.975 55.803 -0.118 0.000 0.866 65 Q CB -0.521 28.158 28.738 -0.097 0.000 0.915 65 Q HN 0.607 nan 8.270 nan 0.000 0.440 66 I N -0.980 119.367 120.570 -0.372 0.000 2.277 66 I HA -0.177 3.993 4.170 -0.001 0.000 0.243 66 I C 1.201 177.035 176.117 -0.472 0.000 1.094 66 I CA 0.582 61.602 61.300 -0.467 0.000 1.393 66 I CB -0.151 37.447 38.000 -0.671 0.000 1.078 66 I HN 0.142 nan 8.210 nan 0.000 0.417 67 F N 1.278 120.941 119.950 -0.478 0.000 2.234 67 F HA -0.109 4.418 4.527 0.000 0.000 0.299 67 F C 2.377 177.684 175.800 -0.821 0.000 1.087 67 F CA 1.023 58.542 58.000 -0.803 0.000 1.340 67 F CB -0.823 37.372 39.000 -1.341 0.000 1.031 67 F HN -0.085 nan 8.300 nan 0.000 0.500 68 K N -0.358 119.842 120.400 -0.334 0.000 2.025 68 K HA -0.105 4.214 4.320 -0.001 0.000 0.207 68 K C 2.018 178.522 176.600 -0.159 0.000 1.049 68 K CA 1.828 58.054 56.287 -0.103 0.000 0.933 68 K CB -0.539 31.977 32.500 0.027 0.000 0.714 68 K HN 0.124 nan 8.250 nan 0.000 0.438 69 T N 1.154 115.597 114.554 -0.185 0.000 2.788 69 T HA -0.118 4.231 4.350 -0.001 0.000 0.268 69 T C 1.375 175.942 174.700 -0.221 0.000 1.044 69 T CA 1.555 63.554 62.100 -0.168 0.000 1.139 69 T CB -0.345 68.430 68.868 -0.155 0.000 0.867 69 T HN 0.339 nan 8.240 nan 0.000 0.454 70 N N 0.243 118.738 118.700 -0.340 0.000 2.309 70 N HA -0.062 4.677 4.740 -0.001 0.000 0.182 70 N C 1.834 176.938 175.510 -0.677 0.000 1.018 70 N CA 1.099 53.883 53.050 -0.443 0.000 0.876 70 N CB -0.090 38.032 38.487 -0.609 0.000 0.972 70 N HN 0.274 nan 8.380 nan 0.000 0.434 71 T N 0.890 115.027 114.554 -0.696 0.000 2.708 71 T HA -0.115 4.234 4.350 -0.001 0.000 0.266 71 T C 1.783 176.403 174.700 -0.134 0.000 1.037 71 T CA 0.968 62.822 62.100 -0.409 0.000 1.146 71 T CB -0.125 68.712 68.868 -0.051 0.000 0.865 71 T HN 0.181 nan 8.240 nan 0.000 0.435 72 Q N 0.833 120.567 119.800 -0.111 0.000 2.084 72 Q HA -0.053 4.286 4.340 -0.001 0.000 0.202 72 Q C 2.636 178.597 176.000 -0.065 0.000 0.978 72 Q CA 1.485 57.252 55.803 -0.059 0.000 0.844 72 Q CB -1.250 27.454 28.738 -0.057 0.000 0.898 72 Q HN 0.489 nan 8.270 nan 0.000 0.426 73 T N 0.495 114.988 114.554 -0.102 0.000 2.674 73 T HA -0.144 4.205 4.350 -0.001 0.000 0.265 73 T C 1.643 176.229 174.700 -0.191 0.000 1.039 73 T CA 1.303 63.315 62.100 -0.147 0.000 1.150 73 T CB -0.453 68.310 68.868 -0.175 0.000 0.864 73 T HN 0.261 nan 8.240 nan 0.000 0.427 74 Y N 1.416 121.670 120.300 -0.077 0.000 2.497 74 Y HA 0.010 4.560 4.550 -0.001 0.000 0.292 74 Y C 2.563 178.489 175.900 0.042 0.000 1.137 74 Y CA 0.594 58.711 58.100 0.027 0.000 1.285 74 Y CB -0.232 38.298 38.460 0.117 0.000 0.991 74 Y HN 0.093 nan 8.280 nan 0.000 0.556 75 R N -0.175 120.378 120.500 0.089 0.000 2.073 75 R HA -0.125 4.215 4.340 -0.001 0.000 0.229 75 R C 1.935 178.243 176.300 0.013 0.000 1.120 75 R CA 1.456 57.597 56.100 0.068 0.000 0.967 75 R CB -0.181 30.148 30.300 0.050 0.000 0.862 75 R HN 0.383 nan 8.270 nan 0.000 0.436 76 E N 0.450 120.629 120.200 -0.034 0.000 2.072 76 E HA -0.133 4.216 4.350 -0.001 0.000 0.191 76 E C 1.713 178.251 176.600 -0.104 0.000 0.985 76 E CA 1.028 57.387 56.400 -0.068 0.000 0.801 76 E CB 0.024 29.674 29.700 -0.083 0.000 0.750 76 E HN 0.247 nan 8.360 nan 0.000 0.452 77 N N 0.550 119.171 118.700 -0.131 0.000 2.149 77 N HA -0.151 4.589 4.740 -0.001 0.000 0.188 77 N C 1.779 177.217 175.510 -0.120 0.000 1.019 77 N CA 0.857 53.806 53.050 -0.168 0.000 0.857 77 N CB -0.195 38.159 38.487 -0.221 0.000 0.997 77 N HN 0.158 nan 8.380 nan 0.000 0.426 78 L N 0.551 121.770 121.223 -0.006 0.000 2.141 78 L HA -0.063 4.277 4.340 -0.001 0.000 0.209 78 L C 2.428 179.300 176.870 0.005 0.000 1.094 78 L CA 0.938 55.816 54.840 0.064 0.000 0.763 78 L CB -0.093 42.053 42.059 0.145 0.000 0.908 78 L HN 0.119 nan 8.230 nan 0.000 0.437 79 R N -0.178 120.299 120.500 -0.038 0.000 2.062 79 R HA -0.057 4.282 4.340 -0.001 0.000 0.229 79 R C 2.304 178.512 176.300 -0.152 0.000 1.128 79 R CA 1.194 57.259 56.100 -0.057 0.000 0.960 79 R CB -0.336 29.935 30.300 -0.048 0.000 0.855 79 R HN 0.258 nan 8.270 nan 0.000 0.432 80 I N 1.007 121.429 120.570 -0.247 0.000 2.151 80 I HA -0.311 3.859 4.170 -0.001 0.000 0.243 80 I C 2.562 178.290 176.117 -0.648 0.000 1.080 80 I CA 1.463 62.479 61.300 -0.473 0.000 1.339 80 I CB -0.483 37.187 38.000 -0.551 0.000 1.039 80 I HN 0.216 nan 8.210 nan 0.000 0.409 81 A N 0.550 123.069 122.820 -0.501 0.000 2.084 81 A HA -0.172 4.147 4.320 -0.001 0.000 0.221 81 A C 2.279 179.739 177.584 -0.206 0.000 1.161 81 A CA 1.459 53.222 52.037 -0.457 0.000 0.653 81 A CB -0.735 17.916 19.000 -0.582 0.000 0.802 81 A HN 0.438 nan 8.150 nan 0.000 0.457 82 L N -1.410 119.735 121.223 -0.130 0.000 2.095 82 L HA -0.126 4.214 4.340 -0.001 0.000 0.204 82 L C 2.861 179.736 176.870 0.008 0.000 1.080 82 L CA 0.984 55.816 54.840 -0.014 0.000 0.759 82 L CB -0.475 41.594 42.059 0.016 0.000 0.914 82 L HN 0.359 nan 8.230 nan 0.000 0.439 83 R N -0.587 119.874 120.500 -0.064 0.000 2.088 83 R HA -0.199 4.140 4.340 -0.001 0.000 0.232 83 R C 2.316 178.664 176.300 0.079 0.000 1.136 83 R CA 1.611 57.705 56.100 -0.010 0.000 0.926 83 R CB -0.803 29.465 30.300 -0.054 0.000 0.837 83 R HN 0.219 nan 8.270 nan 0.000 0.429 84 Y N -0.251 119.957 120.300 -0.153 0.000 2.219 84 Y HA -0.237 4.313 4.550 -0.001 0.000 0.283 84 Y C 1.554 177.168 175.900 -0.477 0.000 1.191 84 Y CA 0.911 58.817 58.100 -0.323 0.000 1.199 84 Y CB -0.640 37.568 38.460 -0.419 0.000 0.972 84 Y HN 0.197 nan 8.280 nan 0.000 0.527 85 Y N -0.619 119.724 120.300 0.071 0.000 2.584 85 Y HA 0.205 4.754 4.550 -0.001 0.000 0.254 85 Y C 0.350 176.275 175.900 0.041 0.000 1.177 85 Y CA -0.696 57.430 58.100 0.042 0.000 1.216 85 Y CB -0.174 38.307 38.460 0.036 0.000 1.172 85 Y HN 0.025 nan 8.280 nan 0.000 0.529 86 N N 1.341 120.119 118.700 0.131 0.000 2.740 86 N HA -0.222 4.518 4.740 -0.001 0.000 0.248 86 N C -0.731 174.848 175.510 0.115 0.000 1.062 86 N CA 0.782 53.890 53.050 0.097 0.000 0.704 86 N CB -1.338 37.195 38.487 0.076 0.000 0.968 86 N HN 0.560 nan 8.380 nan 0.000 0.547 87 Q N -0.067 119.809 119.800 0.127 0.000 2.235 87 Q HA 0.457 4.796 4.340 -0.001 0.000 0.256 87 Q C 0.472 176.545 176.000 0.121 0.000 0.951 87 Q CA -0.551 55.334 55.803 0.137 0.000 0.890 87 Q CB 1.564 30.389 28.738 0.144 0.000 1.279 87 Q HN 0.304 nan 8.270 nan 0.000 0.444 88 S N 0.940 116.718 115.700 0.130 0.000 2.584 88 S HA -0.016 4.454 4.470 -0.001 0.000 0.270 88 S C 0.376 175.048 174.600 0.119 0.000 1.346 88 S CA -0.117 58.145 58.200 0.103 0.000 1.018 88 S CB 0.598 63.850 63.200 0.086 0.000 0.899 88 S HN 0.658 nan 8.310 nan 0.000 0.542 89 E N 1.571 121.820 120.200 0.083 0.000 2.445 89 E HA 0.217 4.567 4.350 -0.001 0.000 0.189 89 E C 1.224 177.862 176.600 0.062 0.000 1.069 89 E CA 0.258 56.705 56.400 0.078 0.000 0.871 89 E CB 0.004 29.736 29.700 0.052 0.000 0.991 89 E HN 0.695 nan 8.360 nan 0.000 0.481 90 A N 0.528 123.382 122.820 0.055 0.000 2.140 90 A HA 0.264 4.584 4.320 -0.001 0.000 0.209 90 A C 1.332 178.911 177.584 -0.008 0.000 1.181 90 A CA 0.309 52.360 52.037 0.024 0.000 0.824 90 A CB 0.303 19.314 19.000 0.020 0.000 0.879 90 A HN 0.239 nan 8.150 nan 0.000 0.480 91 G N -0.323 108.469 108.800 -0.014 0.000 2.507 91 G HA2 0.417 4.376 3.960 -0.001 0.000 0.271 91 G HA3 0.417 4.376 3.960 -0.001 0.000 0.271 91 G C -0.116 174.608 174.900 -0.293 0.000 1.189 91 G CA 0.299 45.299 45.100 -0.167 0.000 0.859 91 G HN 0.245 nan 8.290 nan 0.000 0.542 92 S N 0.096 115.566 115.700 -0.383 0.000 2.480 92 S HA 0.548 5.018 4.470 -0.001 0.000 0.286 92 S C -0.546 173.740 174.600 -0.523 0.000 1.180 92 S CA -0.751 57.274 58.200 -0.293 0.000 1.075 92 S CB 0.220 63.322 63.200 -0.164 0.000 0.996 92 S HN 0.585 nan 8.310 nan 0.000 0.487 93 H N 2.899 121.944 119.070 -0.041 0.000 2.928 93 H HA 0.549 5.104 4.556 -0.001 0.000 0.371 93 H C -0.839 174.435 175.328 -0.090 0.000 1.186 93 H CA -0.629 55.345 56.048 -0.123 0.000 1.134 93 H CB 1.523 31.216 29.762 -0.116 0.000 1.824 93 H HN 0.527 nan 8.280 nan 0.000 0.554 94 I N 2.329 122.879 120.570 -0.034 0.000 2.498 94 I HA 0.321 4.491 4.170 -0.001 0.000 0.290 94 I C -0.346 175.793 176.117 0.036 0.000 1.032 94 I CA -0.467 60.839 61.300 0.009 0.000 1.073 94 I CB 2.286 40.278 38.000 -0.014 0.000 1.251 94 I HN 0.212 nan 8.210 nan 0.000 0.426 95 I N 5.437 126.112 120.570 0.174 0.000 2.404 95 I HA 0.381 4.551 4.170 -0.001 0.000 0.293 95 I C -0.611 175.648 176.117 0.235 0.000 0.992 95 I CA -0.431 61.027 61.300 0.263 0.000 1.149 95 I CB 1.836 40.070 38.000 0.389 0.000 1.315 95 I HN 0.536 nan 8.210 nan 0.000 0.446 96 Q N 5.628 125.565 119.800 0.228 0.000 2.375 96 Q HA 0.622 4.961 4.340 -0.001 0.000 0.271 96 Q C -0.936 175.214 176.000 0.249 0.000 1.074 96 Q CA -0.924 55.001 55.803 0.204 0.000 0.808 96 Q CB 3.357 32.193 28.738 0.163 0.000 1.327 96 Q HN 0.450 nan 8.270 nan 0.000 0.441 97 R N 2.165 122.796 120.500 0.219 0.000 2.575 97 R HA 0.566 4.905 4.340 -0.001 0.000 0.293 97 R C -1.510 174.815 176.300 0.041 0.000 0.983 97 R CA -0.338 55.880 56.100 0.196 0.000 0.887 97 R CB 1.375 31.831 30.300 0.261 0.000 1.184 97 R HN 0.630 nan 8.270 nan 0.000 0.445 98 M N 5.185 124.802 119.600 0.029 0.000 2.253 98 M HA 0.400 4.879 4.480 -0.001 0.000 0.314 98 M C -1.616 174.659 176.300 -0.042 0.000 1.019 98 M CA -0.800 54.375 55.300 -0.209 0.000 0.932 98 M CB 1.752 34.268 32.600 -0.140 0.000 1.606 98 M HN 0.658 nan 8.290 nan 0.000 0.430 99 Y N 1.211 121.355 120.300 -0.260 0.000 2.609 99 Y HA 0.943 5.492 4.550 -0.000 0.000 0.336 99 Y C -0.673 175.254 175.900 0.046 0.000 1.129 99 Y CA -0.763 57.311 58.100 -0.043 0.000 1.040 99 Y CB 1.297 39.760 38.460 0.006 0.000 1.310 99 Y HN 0.820 nan 8.280 nan 0.000 0.460 100 G N -0.332 108.697 108.800 0.383 0.000 2.341 100 G HA2 0.439 4.398 3.960 -0.001 0.000 0.293 100 G HA3 0.439 4.398 3.960 -0.001 0.000 0.293 100 G C -1.542 173.547 174.900 0.315 0.000 1.298 100 G CA -0.495 44.803 45.100 0.329 0.000 0.868 100 G HN 1.616 nan 8.290 nan 0.000 0.540 101 c N -0.629 118.114 118.600 0.239 0.000 2.529 101 c HA 0.902 5.472 4.570 -0.001 0.000 0.329 101 c C -0.879 173.318 174.090 0.178 0.000 1.194 101 c CA -1.252 55.195 56.329 0.195 0.000 1.779 101 c CB 1.597 44.165 42.510 0.097 0.000 2.322 101 c HN 0.680 nan 8.230 nan 0.000 0.500 102 D N 1.361 121.863 120.400 0.169 0.000 2.192 102 D HA 0.628 5.268 4.640 -0.001 0.000 0.246 102 D C -0.817 175.532 176.300 0.082 0.000 1.042 102 D CA -0.080 54.000 54.000 0.133 0.000 0.847 102 D CB 1.858 42.751 40.800 0.155 0.000 1.186 102 D HN 0.460 nan 8.370 nan 0.000 0.461 103 L N 1.560 122.828 121.223 0.074 0.000 2.296 103 L HA 0.508 4.848 4.340 -0.001 0.000 0.286 103 L C 0.716 177.598 176.870 0.019 0.000 1.023 103 L CA -0.466 54.404 54.840 0.050 0.000 0.812 103 L CB 1.599 43.706 42.059 0.081 0.000 1.223 103 L HN 0.405 nan 8.230 nan 0.000 0.421 104 G N 4.126 112.928 108.800 0.003 0.000 2.432 104 G HA2 0.360 4.320 3.960 -0.001 0.000 0.257 104 G HA3 0.360 4.320 3.960 -0.001 0.000 0.257 104 G C -2.202 172.680 174.900 -0.029 0.000 1.238 104 G CA -0.964 44.126 45.100 -0.017 0.000 0.838 104 G HN 0.577 nan 8.290 nan 0.000 0.547 105 P HA -0.029 nan 4.420 nan 0.000 0.213 105 P C -0.211 177.068 177.300 -0.035 0.000 1.492 105 P CA 0.846 63.906 63.100 -0.066 0.000 1.034 105 P CB -0.015 31.639 31.700 -0.077 0.000 1.816 106 D N -0.425 119.964 120.400 -0.018 0.000 1.698 106 D HA -0.015 4.624 4.640 -0.001 0.000 0.570 106 D C 0.977 177.276 176.300 -0.002 0.000 0.983 106 D CA 0.641 54.635 54.000 -0.010 0.000 1.141 106 D CB -0.277 40.514 40.800 -0.014 0.000 1.773 106 D HN 0.267 nan 8.370 nan 0.000 0.504 107 G N 1.106 109.907 108.800 0.001 0.000 2.174 107 G HA2 -0.052 3.908 3.960 -0.001 0.000 0.140 107 G HA3 -0.052 3.908 3.960 -0.001 0.000 0.140 107 G C -0.148 174.748 174.900 -0.007 0.000 1.031 107 G CA -0.358 44.745 45.100 0.004 0.000 0.728 107 G HN 0.318 nan 8.290 nan 0.000 0.496 108 R N -0.448 120.047 120.500 -0.008 0.000 2.778 108 R HA 0.584 4.923 4.340 -0.001 0.000 0.277 108 R C -0.224 176.071 176.300 -0.007 0.000 0.977 108 R CA -1.110 54.982 56.100 -0.013 0.000 0.950 108 R CB 1.948 32.238 30.300 -0.017 0.000 1.165 108 R HN 0.223 nan 8.270 nan 0.000 0.474 109 L N 3.218 124.434 121.223 -0.011 0.000 2.700 109 L HA -0.093 4.246 4.340 -0.001 0.000 0.272 109 L C 0.855 177.720 176.870 -0.008 0.000 1.176 109 L CA 0.470 55.306 54.840 -0.007 0.000 0.961 109 L CB 0.238 42.287 42.059 -0.017 0.000 1.249 109 L HN 0.622 nan 8.230 nan 0.000 0.487 110 L N 5.636 126.861 121.223 0.002 0.000 2.202 110 L HA 0.280 4.620 4.340 -0.001 0.000 0.205 110 L C 0.729 177.589 176.870 -0.017 0.000 1.083 110 L CA 1.122 55.960 54.840 -0.003 0.000 0.790 110 L CB -0.285 41.779 42.059 0.008 0.000 0.942 110 L HN 0.905 nan 8.230 nan 0.000 0.452 111 R N -1.830 118.662 120.500 -0.013 0.000 2.833 111 R HA 0.518 4.858 4.340 -0.001 0.000 0.259 111 R C -0.844 175.412 176.300 -0.073 0.000 1.047 111 R CA -0.283 55.772 56.100 -0.076 0.000 0.916 111 R CB -0.169 30.049 30.300 -0.137 0.000 1.259 111 R HN 0.012 nan 8.270 nan 0.000 0.482 112 G N 1.364 110.086 108.800 -0.130 0.000 2.462 112 G HA2 0.624 4.584 3.960 -0.001 0.000 0.319 112 G HA3 0.624 4.584 3.960 -0.001 0.000 0.319 112 G C -1.022 173.746 174.900 -0.220 0.000 1.171 112 G CA -0.468 44.601 45.100 -0.052 0.000 0.920 112 G HN 0.583 nan 8.290 nan 0.000 0.499 113 H N -0.201 118.918 119.070 0.082 0.000 2.930 113 H HA 0.451 5.007 4.556 -0.000 0.000 0.371 113 H C -1.687 173.725 175.328 0.141 0.000 1.169 113 H CA -0.498 55.603 56.048 0.088 0.000 1.157 113 H CB 3.107 32.915 29.762 0.077 0.000 1.789 113 H HN 0.532 nan 8.280 nan 0.000 0.547 114 D N 2.143 122.706 120.400 0.271 0.000 2.266 114 D HA 0.083 4.723 4.640 -0.001 0.000 0.218 114 D C -1.096 175.383 176.300 0.298 0.000 1.311 114 D CA -0.284 53.877 54.000 0.269 0.000 0.918 114 D CB 1.005 41.931 40.800 0.209 0.000 1.530 114 D HN 0.513 nan 8.370 nan 0.000 0.514 115 Q N 0.679 120.648 119.800 0.280 0.000 2.348 115 Q HA 0.812 5.152 4.340 -0.001 0.000 0.271 115 Q C -0.809 175.383 176.000 0.321 0.000 1.067 115 Q CA -0.797 55.183 55.803 0.295 0.000 0.839 115 Q CB 2.273 31.147 28.738 0.226 0.000 1.354 115 Q HN 0.215 nan 8.270 nan 0.000 0.447 116 S N 0.149 116.071 115.700 0.371 0.000 2.570 116 S HA 0.895 5.365 4.470 -0.001 0.000 0.286 116 S C -1.515 173.307 174.600 0.370 0.000 1.099 116 S CA -0.711 57.725 58.200 0.393 0.000 0.913 116 S CB 1.867 65.370 63.200 0.505 0.000 1.085 116 S HN 0.659 nan 8.310 nan 0.000 0.480 117 A N 1.477 124.486 122.820 0.316 0.000 2.498 117 A HA 0.794 5.113 4.320 -0.001 0.000 0.298 117 A C -2.157 175.588 177.584 0.269 0.000 1.075 117 A CA -0.518 51.691 52.037 0.288 0.000 0.714 117 A CB 1.250 20.375 19.000 0.208 0.000 1.299 117 A HN 0.754 nan 8.150 nan 0.000 0.407 118 Y N 1.195 121.547 120.300 0.087 0.000 2.338 118 Y HA 0.432 4.982 4.550 -0.001 0.000 0.333 118 Y C -0.254 175.639 175.900 -0.011 0.000 0.968 118 Y CA -0.885 57.200 58.100 -0.024 0.000 1.123 118 Y CB 1.117 39.505 38.460 -0.120 0.000 1.165 118 Y HN 0.881 nan 8.280 nan 0.000 0.452 119 D N 4.476 124.606 120.400 -0.449 0.000 2.751 119 D HA -0.194 4.445 4.640 -0.001 0.000 0.233 119 D C 1.175 177.409 176.300 -0.111 0.000 1.149 119 D CA 1.970 55.774 54.000 -0.327 0.000 0.682 119 D CB -1.155 39.376 40.800 -0.449 0.000 1.068 119 D HN 1.257 nan 8.370 nan 0.000 0.429 120 G N -0.862 107.920 108.800 -0.030 0.000 2.159 120 G HA2 -0.354 3.605 3.960 -0.001 0.000 0.256 120 G HA3 -0.354 3.605 3.960 -0.001 0.000 0.256 120 G C 0.213 175.146 174.900 0.055 0.000 0.977 120 G CA 0.708 45.821 45.100 0.020 0.000 0.652 120 G HN 0.500 nan 8.290 nan 0.000 0.531 121 K N 0.812 121.261 120.400 0.082 0.000 2.259 121 K HA 0.446 4.766 4.320 -0.001 0.000 0.252 121 K C -0.579 176.134 176.600 0.187 0.000 0.936 121 K CA -1.072 55.285 56.287 0.118 0.000 0.810 121 K CB 1.474 34.041 32.500 0.111 0.000 1.143 121 K HN 0.082 nan 8.250 nan 0.000 0.427 122 D N 1.420 121.927 120.400 0.178 0.000 2.506 122 D HA -0.098 4.541 4.640 -0.001 0.000 0.234 122 D C -0.124 176.348 176.300 0.287 0.000 1.143 122 D CA 0.844 54.973 54.000 0.215 0.000 0.871 122 D CB 0.612 41.508 40.800 0.161 0.000 1.190 122 D HN 0.510 nan 8.370 nan 0.000 0.459 123 Y N 1.964 122.367 120.300 0.172 0.000 3.059 123 Y HA 0.362 4.911 4.550 -0.001 0.000 0.212 123 Y C 0.028 176.002 175.900 0.123 0.000 0.947 123 Y CA -0.039 58.159 58.100 0.163 0.000 1.571 123 Y CB 0.507 39.082 38.460 0.192 0.000 1.432 123 Y HN 0.394 nan 8.280 nan 0.000 0.450 124 I N 1.068 121.766 120.570 0.213 0.000 2.730 124 I HA 0.708 4.878 4.170 -0.001 0.000 0.298 124 I C -1.661 174.680 176.117 0.374 0.000 1.089 124 I CA -1.031 60.367 61.300 0.164 0.000 1.041 124 I CB 2.010 40.011 38.000 0.002 0.000 1.235 124 I HN 0.267 nan 8.210 nan 0.000 0.423 125 A N 6.593 129.653 122.820 0.400 0.000 2.455 125 A HA 0.611 4.930 4.320 -0.001 0.000 0.300 125 A C -1.586 176.233 177.584 0.392 0.000 1.040 125 A CA -0.526 51.741 52.037 0.383 0.000 0.697 125 A CB 1.535 20.678 19.000 0.239 0.000 1.265 125 A HN 0.662 nan 8.150 nan 0.000 0.407 126 L N 2.303 123.683 121.223 0.261 0.000 2.367 126 L HA 0.295 4.635 4.340 -0.001 0.000 0.275 126 L C 0.065 176.868 176.870 -0.113 0.000 1.129 126 L CA 0.026 54.754 54.840 -0.187 0.000 0.839 126 L CB 0.179 42.021 42.059 -0.362 0.000 1.133 126 L HN 0.713 nan 8.230 nan 0.000 0.453 127 N N 2.984 121.578 118.700 -0.177 0.000 2.399 127 N HA -0.002 4.737 4.740 -0.001 0.000 0.250 127 N C 0.657 176.085 175.510 -0.137 0.000 1.272 127 N CA -0.122 52.864 53.050 -0.107 0.000 0.928 127 N CB 0.563 38.995 38.487 -0.091 0.000 1.158 127 N HN 0.724 nan 8.380 nan 0.000 0.463 128 E N 0.162 120.297 120.200 -0.107 0.000 2.265 128 E HA -0.216 4.134 4.350 -0.001 0.000 0.196 128 E C 0.102 176.631 176.600 -0.118 0.000 0.996 128 E CA 1.140 57.465 56.400 -0.125 0.000 0.832 128 E CB 0.054 29.692 29.700 -0.104 0.000 0.756 128 E HN 0.600 nan 8.360 nan 0.000 0.491 129 D N -0.337 119.996 120.400 -0.112 0.000 2.371 129 D HA -0.129 4.510 4.640 -0.001 0.000 0.221 129 D C 0.830 177.055 176.300 -0.125 0.000 0.986 129 D CA 0.336 54.275 54.000 -0.102 0.000 0.899 129 D CB -0.263 40.486 40.800 -0.086 0.000 0.902 129 D HN 0.259 nan 8.370 nan 0.000 0.530 130 L N -0.570 120.550 121.223 -0.171 0.000 3.843 130 L HA -0.261 4.078 4.340 -0.001 0.000 0.411 130 L C 0.218 176.958 176.870 -0.217 0.000 1.205 130 L CA 0.538 55.258 54.840 -0.200 0.000 0.945 130 L CB -2.371 39.612 42.059 -0.127 0.000 1.929 130 L HN 0.180 nan 8.230 nan 0.000 0.934 131 S N -2.730 112.821 115.700 -0.248 0.000 2.617 131 S HA 0.165 4.635 4.470 -0.001 0.000 0.278 131 S C 0.393 174.850 174.600 -0.238 0.000 1.082 131 S CA 0.294 58.376 58.200 -0.198 0.000 1.228 131 S CB 1.144 64.282 63.200 -0.103 0.000 1.130 131 S HN 0.640 nan 8.310 nan 0.000 0.621 132 S N -0.035 115.465 115.700 -0.333 0.000 2.704 132 S HA 0.848 5.318 4.470 -0.001 0.000 0.296 132 S C -1.915 172.414 174.600 -0.453 0.000 1.138 132 S CA -0.851 57.191 58.200 -0.263 0.000 0.875 132 S CB 1.243 64.396 63.200 -0.078 0.000 1.151 132 S HN 0.347 nan 8.310 nan 0.000 0.500 133 W N -0.277 121.060 121.300 0.062 0.000 2.864 133 W HA 0.625 5.284 4.660 -0.001 0.000 0.343 133 W C -0.813 175.727 176.519 0.035 0.000 1.109 133 W CA -0.624 56.766 57.345 0.075 0.000 1.192 133 W CB 2.070 31.598 29.460 0.113 0.000 1.426 133 W HN 0.587 nan 8.180 nan 0.000 0.529 134 T N 2.319 117.043 114.554 0.284 0.000 2.912 134 T HA 0.592 4.941 4.350 -0.001 0.000 0.326 134 T C -0.288 174.478 174.700 0.111 0.000 1.080 134 T CA -0.459 61.731 62.100 0.149 0.000 1.000 134 T CB 0.425 69.358 68.868 0.108 0.000 1.008 134 T HN 0.510 nan 8.240 nan 0.000 0.473 135 A N 2.103 124.938 122.820 0.024 0.000 2.328 135 A HA 0.727 5.047 4.320 -0.001 0.000 0.284 135 A C 1.408 178.941 177.584 -0.086 0.000 1.160 135 A CA -0.492 51.479 52.037 -0.109 0.000 0.818 135 A CB 0.343 19.221 19.000 -0.204 0.000 1.087 135 A HN 0.927 nan 8.150 nan 0.000 0.504 136 A N 2.102 124.864 122.820 -0.095 0.000 2.119 136 A HA 0.340 4.660 4.320 -0.001 0.000 0.216 136 A C 0.531 178.100 177.584 -0.025 0.000 1.152 136 A CA 1.504 53.528 52.037 -0.022 0.000 0.708 136 A CB -0.402 18.623 19.000 0.042 0.000 0.805 136 A HN 0.968 nan 8.150 nan 0.000 0.460 137 D N -5.087 115.259 120.400 -0.089 0.000 2.779 137 D HA 0.183 4.822 4.640 -0.001 0.000 0.331 137 D C 0.565 176.768 176.300 -0.161 0.000 1.331 137 D CA 0.262 54.221 54.000 -0.069 0.000 0.866 137 D CB -0.311 40.508 40.800 0.031 0.000 1.409 137 D HN -0.061 nan 8.370 nan 0.000 0.486 138 T N -2.763 111.697 114.554 -0.156 0.000 2.881 138 T HA 0.016 4.366 4.350 -0.001 0.000 0.270 138 T C 1.781 176.271 174.700 -0.350 0.000 1.068 138 T CA 1.375 63.344 62.100 -0.220 0.000 1.131 138 T CB -0.524 68.239 68.868 -0.175 0.000 0.871 138 T HN 0.588 nan 8.240 nan 0.000 0.479 139 A N 1.731 124.298 122.820 -0.421 0.000 1.898 139 A HA 0.522 4.841 4.320 -0.001 0.000 0.214 139 A C 2.762 179.999 177.584 -0.577 0.000 1.183 139 A CA 1.246 52.915 52.037 -0.613 0.000 0.622 139 A CB -1.223 17.319 19.000 -0.763 0.000 0.824 139 A HN 0.637 nan 8.150 nan 0.000 0.444 140 A N -0.399 122.066 122.820 -0.591 0.000 2.015 140 A HA -0.169 4.150 4.320 -0.001 0.000 0.219 140 A C 2.035 179.260 177.584 -0.598 0.000 1.163 140 A CA 1.503 52.991 52.037 -0.915 0.000 0.646 140 A CB -0.511 17.843 19.000 -1.077 0.000 0.806 140 A HN 0.672 nan 8.150 nan 0.000 0.448 141 Q N -0.438 119.100 119.800 -0.437 0.000 2.167 141 Q HA -0.106 4.234 4.340 -0.001 0.000 0.202 141 Q C 1.820 177.601 176.000 -0.366 0.000 0.970 141 Q CA 1.071 56.676 55.803 -0.331 0.000 0.855 141 Q CB -0.267 28.324 28.738 -0.245 0.000 0.911 141 Q HN 0.607 nan 8.270 nan 0.000 0.438 142 I N 0.696 120.986 120.570 -0.466 0.000 2.179 142 I HA -0.213 3.956 4.170 -0.001 0.000 0.242 142 I C 2.123 177.984 176.117 -0.427 0.000 1.088 142 I CA 1.542 62.559 61.300 -0.473 0.000 1.357 142 I CB -1.584 35.949 38.000 -0.779 0.000 1.051 142 I HN 0.193 nan 8.210 nan 0.000 0.409 143 T N 0.506 114.761 114.554 -0.498 0.000 2.746 143 T HA -0.243 4.107 4.350 -0.001 0.000 0.267 143 T C 1.851 176.030 174.700 -0.870 0.000 1.039 143 T CA 1.504 63.208 62.100 -0.659 0.000 1.142 143 T CB -0.278 68.169 68.868 -0.701 0.000 0.866 143 T HN 0.369 nan 8.240 nan 0.000 0.444 144 Q N 1.363 120.767 119.800 -0.661 0.000 2.014 144 Q HA -0.241 4.099 4.340 -0.001 0.000 0.207 144 Q C 2.547 178.369 176.000 -0.298 0.000 0.993 144 Q CA 1.813 57.319 55.803 -0.496 0.000 0.850 144 Q CB -0.160 28.421 28.738 -0.261 0.000 0.916 144 Q HN 0.592 nan 8.270 nan 0.000 0.417 145 R N -0.012 120.359 120.500 -0.215 0.000 2.152 145 R HA -0.125 4.214 4.340 -0.001 0.000 0.232 145 R C 1.849 178.101 176.300 -0.080 0.000 1.117 145 R CA 1.525 57.560 56.100 -0.108 0.000 0.981 145 R CB -0.287 29.952 30.300 -0.101 0.000 0.870 145 R HN 0.179 nan 8.270 nan 0.000 0.451 146 K N -0.104 120.210 120.400 -0.144 0.000 2.097 146 K HA -0.121 4.199 4.320 -0.001 0.000 0.205 146 K C 1.848 178.512 176.600 0.106 0.000 1.050 146 K CA 1.471 57.729 56.287 -0.048 0.000 0.938 146 K CB -0.111 32.332 32.500 -0.094 0.000 0.718 146 K HN 0.265 nan 8.250 nan 0.000 0.442 147 W N 1.792 122.968 121.300 -0.207 0.000 2.409 147 W HA -0.022 4.638 4.660 -0.000 0.000 0.299 147 W C 1.908 178.394 176.519 -0.055 0.000 1.203 147 W CA 0.406 57.610 57.345 -0.234 0.000 1.298 147 W CB -0.809 28.258 29.460 -0.654 0.000 1.127 147 W HN 0.171 nan 8.180 nan 0.000 0.528 148 E N 0.083 120.396 120.200 0.188 0.000 2.058 148 E HA -0.176 4.174 4.350 -0.001 0.000 0.194 148 E C 2.240 178.927 176.600 0.145 0.000 0.997 148 E CA 1.671 58.204 56.400 0.222 0.000 0.801 148 E CB -0.526 29.274 29.700 0.168 0.000 0.746 148 E HN 0.099 nan 8.360 nan 0.000 0.450 149 A N 0.639 123.515 122.820 0.094 0.000 2.125 149 A HA -0.018 4.301 4.320 -0.001 0.000 0.219 149 A C 1.992 179.618 177.584 0.071 0.000 1.156 149 A CA 1.486 53.562 52.037 0.065 0.000 0.671 149 A CB -0.182 18.840 19.000 0.036 0.000 0.794 149 A HN 0.260 nan 8.150 nan 0.000 0.459 150 A N -1.282 121.596 122.820 0.096 0.000 2.508 150 A HA 0.425 4.745 4.320 -0.001 0.000 0.257 150 A C 0.790 178.419 177.584 0.074 0.000 1.226 150 A CA -0.007 52.074 52.037 0.074 0.000 0.947 150 A CB -0.055 18.988 19.000 0.072 0.000 1.079 150 A HN 0.432 nan 8.150 nan 0.000 0.531 151 R N -0.879 119.688 120.500 0.113 0.000 3.188 151 R HA -0.156 4.184 4.340 -0.001 0.000 0.247 151 R C 0.505 176.870 176.300 0.108 0.000 0.918 151 R CA 0.481 56.653 56.100 0.119 0.000 0.629 151 R CB -2.485 27.857 30.300 0.071 0.000 1.087 151 R HN 0.293 nan 8.270 nan 0.000 0.462 152 V N 0.065 120.071 119.914 0.153 0.000 2.379 152 V HA -0.236 3.883 4.120 -0.001 0.000 0.245 152 V C 2.669 178.862 176.094 0.165 0.000 1.044 152 V CA 2.186 64.527 62.300 0.068 0.000 1.036 152 V CB -0.402 31.322 31.823 -0.165 0.000 0.664 152 V HN 0.729 nan 8.190 nan 0.000 0.453 153 A N -0.131 122.897 122.820 0.346 0.000 1.948 153 A HA -0.317 4.003 4.320 -0.001 0.000 0.220 153 A C 2.110 179.697 177.584 0.005 0.000 1.177 153 A CA 2.314 54.398 52.037 0.077 0.000 0.636 153 A CB -0.506 18.455 19.000 -0.066 0.000 0.815 153 A HN 0.586 nan 8.150 nan 0.000 0.449 154 E N -0.592 119.633 120.200 0.043 0.000 2.051 154 E HA -0.187 4.162 4.350 -0.001 0.000 0.192 154 E C 2.345 178.953 176.600 0.014 0.000 0.991 154 E CA 1.507 57.919 56.400 0.019 0.000 0.799 154 E CB -0.135 29.582 29.700 0.028 0.000 0.748 154 E HN 0.534 nan 8.360 nan 0.000 0.449 155 Q N -0.205 119.603 119.800 0.013 0.000 2.170 155 Q HA -0.119 4.221 4.340 -0.001 0.000 0.203 155 Q C 2.133 178.149 176.000 0.028 0.000 0.976 155 Q CA 0.744 56.551 55.803 0.007 0.000 0.858 155 Q CB -0.315 28.407 28.738 -0.028 0.000 0.907 155 Q HN 0.224 nan 8.270 nan 0.000 0.433 156 L N 0.675 121.906 121.223 0.013 0.000 2.072 156 L HA -0.076 4.264 4.340 -0.001 0.000 0.205 156 L C 2.479 179.389 176.870 0.068 0.000 1.079 156 L CA 1.667 56.528 54.840 0.035 0.000 0.752 156 L CB -0.608 41.440 42.059 -0.019 0.000 0.906 156 L HN 0.129 nan 8.230 nan 0.000 0.436 157 R N -0.507 119.998 120.500 0.009 0.000 2.081 157 R HA -0.138 4.202 4.340 -0.001 0.000 0.235 157 R C 2.116 178.428 176.300 0.020 0.000 1.131 157 R CA 1.548 57.644 56.100 -0.006 0.000 0.960 157 R CB -0.355 29.925 30.300 -0.034 0.000 0.856 157 R HN 0.368 nan 8.270 nan 0.000 0.436 158 A N -0.135 122.709 122.820 0.040 0.000 1.930 158 A HA -0.186 4.133 4.320 -0.001 0.000 0.217 158 A C 2.009 179.643 177.584 0.083 0.000 1.175 158 A CA 1.289 53.355 52.037 0.048 0.000 0.627 158 A CB -0.815 18.214 19.000 0.050 0.000 0.815 158 A HN 0.640 nan 8.150 nan 0.000 0.443 159 Y N 0.630 120.937 120.300 0.012 0.000 2.130 159 Y HA -0.107 4.442 4.550 -0.002 0.000 0.287 159 Y C 1.931 177.876 175.900 0.075 0.000 1.124 159 Y CA 1.790 59.916 58.100 0.042 0.000 1.118 159 Y CB -0.505 37.964 38.460 0.016 0.000 0.994 159 Y HN 0.179 nan 8.280 nan 0.000 0.497 160 L N 0.218 121.415 121.223 -0.043 0.000 2.081 160 L HA -0.240 4.100 4.340 -0.001 0.000 0.212 160 L C 2.231 179.040 176.870 -0.100 0.000 1.080 160 L CA 1.957 56.740 54.840 -0.095 0.000 0.754 160 L CB -0.553 41.535 42.059 0.049 0.000 0.893 160 L HN 0.357 nan 8.230 nan 0.000 0.433 161 E N -0.644 119.519 120.200 -0.061 0.000 2.250 161 E HA -0.016 4.333 4.350 -0.001 0.000 0.192 161 E C 1.846 178.414 176.600 -0.053 0.000 0.986 161 E CA 0.612 56.984 56.400 -0.047 0.000 0.849 161 E CB 0.132 29.815 29.700 -0.028 0.000 0.797 161 E HN 0.539 nan 8.360 nan 0.000 0.482 162 G N 0.762 109.527 108.800 -0.058 0.000 2.529 162 G HA2 0.011 3.970 3.960 -0.001 0.000 0.220 162 G HA3 0.011 3.970 3.960 -0.001 0.000 0.220 162 G C 1.277 176.148 174.900 -0.048 0.000 1.976 162 G CA -0.332 44.746 45.100 -0.037 0.000 0.789 162 G HN -0.017 nan 8.290 nan 0.000 0.695 163 L N 0.359 121.581 121.223 -0.002 0.000 2.089 163 L HA -0.218 4.122 4.340 -0.001 0.000 0.213 163 L C 2.974 179.869 176.870 0.043 0.000 1.079 163 L CA 1.344 56.253 54.840 0.115 0.000 0.758 163 L CB -0.458 41.770 42.059 0.281 0.000 0.891 163 L HN 0.478 nan 8.230 nan 0.000 0.433 164 c N -0.864 117.510 118.600 -0.377 0.000 2.425 164 c HA -0.087 4.482 4.570 -0.001 0.000 0.277 164 c C 2.705 176.768 174.090 -0.046 0.000 1.280 164 c CA 0.747 56.874 56.329 -0.336 0.000 1.744 164 c CB -0.424 41.702 42.510 -0.640 0.000 1.989 164 c HN 0.364 nan 8.230 nan 0.000 0.491 165 V N 0.722 120.594 119.914 -0.069 0.000 2.346 165 V HA -0.116 4.004 4.120 -0.001 0.000 0.244 165 V C 2.413 178.466 176.094 -0.068 0.000 1.037 165 V CA 2.032 64.308 62.300 -0.041 0.000 1.029 165 V CB -0.796 30.999 31.823 -0.046 0.000 0.663 165 V HN 0.554 nan 8.190 nan 0.000 0.454 166 E N -0.562 119.584 120.200 -0.091 0.000 2.048 166 E HA -0.302 4.047 4.350 -0.001 0.000 0.202 166 E C 2.048 178.451 176.600 -0.329 0.000 1.021 166 E CA 2.304 58.581 56.400 -0.205 0.000 0.825 166 E CB -0.302 29.259 29.700 -0.231 0.000 0.756 166 E HN 0.703 nan 8.360 nan 0.000 0.454 167 W N 0.731 121.892 121.300 -0.232 0.000 2.381 167 W HA -0.114 4.545 4.660 -0.002 0.000 0.301 167 W C 2.277 178.373 176.519 -0.705 0.000 1.205 167 W CA 0.263 57.304 57.345 -0.507 0.000 1.285 167 W CB -0.571 28.634 29.460 -0.425 0.000 1.133 167 W HN 0.133 nan 8.180 nan 0.000 0.521 168 L N 1.161 122.312 121.223 -0.120 0.000 2.042 168 L HA -0.151 4.188 4.340 -0.001 0.000 0.210 168 L C 2.254 179.049 176.870 -0.124 0.000 1.076 168 L CA 1.908 56.719 54.840 -0.047 0.000 0.749 168 L CB -0.801 41.295 42.059 0.061 0.000 0.893 168 L HN -0.051 nan 8.230 nan 0.000 0.432 169 R N -0.862 119.551 120.500 -0.144 0.000 2.115 169 R HA -0.130 4.209 4.340 -0.001 0.000 0.230 169 R C 2.423 178.611 176.300 -0.186 0.000 1.111 169 R CA 1.298 57.313 56.100 -0.142 0.000 0.976 169 R CB -0.376 29.850 30.300 -0.123 0.000 0.870 169 R HN 0.428 nan 8.270 nan 0.000 0.445 170 R N 0.183 120.521 120.500 -0.269 0.000 2.075 170 R HA -0.147 4.193 4.340 -0.001 0.000 0.232 170 R C 1.682 177.915 176.300 -0.112 0.000 1.126 170 R CA 1.417 57.361 56.100 -0.260 0.000 0.963 170 R CB -0.147 29.884 30.300 -0.448 0.000 0.858 170 R HN 0.160 nan 8.270 nan 0.000 0.435 171 Y N 1.022 121.244 120.300 -0.129 0.000 2.242 171 Y HA -0.122 4.428 4.550 0.000 0.000 0.291 171 Y C 2.173 177.729 175.900 -0.573 0.000 1.137 171 Y CA 0.620 58.540 58.100 -0.300 0.000 1.181 171 Y CB -0.640 37.610 38.460 -0.350 0.000 0.989 171 Y HN 0.055 nan 8.280 nan 0.000 0.527 172 L N -0.378 120.677 121.223 -0.280 0.000 2.083 172 L HA -0.209 4.131 4.340 -0.001 0.000 0.209 172 L C 2.470 179.167 176.870 -0.289 0.000 1.083 172 L CA 1.687 56.308 54.840 -0.366 0.000 0.752 172 L CB -0.311 41.571 42.059 -0.296 0.000 0.899 172 L HN 0.142 nan 8.230 nan 0.000 0.433 173 E N 0.562 120.645 120.200 -0.195 0.000 2.028 173 E HA -0.167 4.183 4.350 -0.001 0.000 0.190 173 E C 1.873 178.400 176.600 -0.122 0.000 0.984 173 E CA 1.285 57.604 56.400 -0.134 0.000 0.800 173 E CB -0.042 29.598 29.700 -0.100 0.000 0.758 173 E HN 0.275 nan 8.360 nan 0.000 0.448 174 N N -0.176 118.464 118.700 -0.100 0.000 2.223 174 N HA -0.066 4.674 4.740 -0.001 0.000 0.185 174 N C 1.100 176.569 175.510 -0.069 0.000 1.016 174 N CA 1.436 54.472 53.050 -0.023 0.000 0.863 174 N CB -0.354 38.194 38.487 0.102 0.000 0.983 174 N HN 0.256 nan 8.380 nan 0.000 0.429 175 G N -0.202 108.383 108.800 -0.359 0.000 3.820 175 G HA2 0.078 4.038 3.960 -0.001 0.000 0.293 175 G HA3 0.078 4.038 3.960 -0.001 0.000 0.293 175 G C 1.073 175.759 174.900 -0.356 0.000 1.152 175 G CA -0.399 44.371 45.100 -0.550 0.000 0.921 175 G HN 0.100 nan 8.290 nan 0.000 0.544 176 K N 0.593 120.871 120.400 -0.202 0.000 2.034 176 K HA -0.197 4.123 4.320 -0.001 0.000 0.214 176 K C 2.126 178.682 176.600 -0.072 0.000 1.051 176 K CA 1.825 58.036 56.287 -0.126 0.000 0.931 176 K CB 0.001 32.458 32.500 -0.072 0.000 0.715 176 K HN 0.417 nan 8.250 nan 0.000 0.446 177 E N -0.888 119.290 120.200 -0.037 0.000 2.219 177 E HA -0.192 4.157 4.350 -0.001 0.000 0.198 177 E C 1.795 178.392 176.600 -0.006 0.000 0.998 177 E CA 1.816 58.213 56.400 -0.006 0.000 0.818 177 E CB 0.021 29.729 29.700 0.014 0.000 0.741 177 E HN 0.569 nan 8.360 nan 0.000 0.477 178 T N -1.920 112.616 114.554 -0.030 0.000 3.114 178 T HA 0.129 4.479 4.350 -0.001 0.000 0.240 178 T C 1.997 176.662 174.700 -0.059 0.000 0.983 178 T CA -0.336 61.733 62.100 -0.051 0.000 1.151 178 T CB -0.419 68.436 68.868 -0.022 0.000 0.974 178 T HN -0.026 nan 8.240 nan 0.000 0.442 179 L N 0.996 122.151 121.223 -0.113 0.000 2.012 179 L HA -0.051 4.288 4.340 -0.001 0.000 0.210 179 L C 2.441 179.313 176.870 0.003 0.000 1.073 179 L CA 1.554 56.332 54.840 -0.103 0.000 0.748 179 L CB -0.663 41.163 42.059 -0.388 0.000 0.891 179 L HN 0.362 nan 8.230 nan 0.000 0.431 180 Q N -0.240 119.541 119.800 -0.032 0.000 2.212 180 Q HA 0.111 4.451 4.340 -0.001 0.000 0.213 180 Q C 0.169 176.240 176.000 0.118 0.000 0.874 180 Q CA -0.072 55.771 55.803 0.066 0.000 0.965 180 Q CB 0.403 29.147 28.738 0.011 0.000 1.074 180 Q HN 0.253 nan 8.270 nan 0.000 0.473 181 R N 0.636 121.223 120.500 0.145 0.000 2.480 181 R HA 0.602 4.942 4.340 -0.001 0.000 0.306 181 R C -1.535 174.923 176.300 0.264 0.000 0.958 181 R CA -0.283 55.910 56.100 0.155 0.000 0.861 181 R CB 1.312 31.670 30.300 0.096 0.000 1.171 181 R HN 0.059 nan 8.270 nan 0.000 0.445 182 A N 3.824 126.799 122.820 0.259 0.000 2.292 182 A HA 0.363 4.683 4.320 -0.001 0.000 0.319 182 A C -1.070 176.699 177.584 0.309 0.000 1.206 182 A CA -0.747 51.499 52.037 0.348 0.000 0.835 182 A CB 0.900 20.064 19.000 0.272 0.000 1.164 182 A HN 0.745 nan 8.150 nan 0.000 0.505 183 D N 4.608 125.230 120.400 0.370 0.000 2.373 183 D HA 0.357 4.997 4.640 -0.001 0.000 0.227 183 D C -2.433 173.991 176.300 0.207 0.000 1.091 183 D CA -0.981 53.172 54.000 0.255 0.000 0.840 183 D CB 1.533 42.476 40.800 0.237 0.000 1.060 183 D HN 0.323 nan 8.370 nan 0.000 0.502 184 P HA 0.148 nan 4.420 nan 0.000 0.271 184 P C -2.563 174.743 177.300 0.010 0.000 1.233 184 P CA -1.103 62.014 63.100 0.028 0.000 0.789 184 P CB 0.151 31.899 31.700 0.081 0.000 0.951 185 P HA 0.273 nan 4.420 nan 0.000 0.279 185 P C -0.723 176.646 177.300 0.115 0.000 1.252 185 P CA -0.406 62.762 63.100 0.113 0.000 0.811 185 P CB 1.084 32.809 31.700 0.041 0.000 1.035 186 K N 0.786 121.289 120.400 0.171 0.000 2.183 186 K HA 0.461 4.781 4.320 -0.001 0.000 0.274 186 K C 0.376 177.102 176.600 0.210 0.000 1.009 186 K CA -0.352 56.031 56.287 0.161 0.000 0.888 186 K CB 0.926 33.521 32.500 0.159 0.000 1.078 186 K HN 0.506 nan 8.250 nan 0.000 0.459 187 T N -0.201 114.463 114.554 0.184 0.000 2.908 187 T HA 0.535 4.885 4.350 -0.001 0.000 0.290 187 T C -0.683 174.179 174.700 0.269 0.000 1.034 187 T CA -0.908 61.303 62.100 0.184 0.000 1.010 187 T CB 1.463 70.381 68.868 0.083 0.000 1.068 187 T HN 0.851 nan 8.240 nan 0.000 0.481 188 H N -1.331 117.842 119.070 0.172 0.000 3.043 188 H HA 0.457 5.013 4.556 -0.001 0.000 0.317 188 H C -2.333 173.164 175.328 0.281 0.000 1.321 188 H CA -0.843 55.306 56.048 0.167 0.000 1.243 188 H CB 0.687 30.512 29.762 0.106 0.000 1.924 188 H HN 0.577 nan 8.280 nan 0.000 0.527 189 V N 2.840 122.966 119.914 0.354 0.000 2.370 189 V HA 0.359 4.478 4.120 -0.001 0.000 0.283 189 V C 0.671 177.026 176.094 0.434 0.000 1.023 189 V CA -0.049 62.489 62.300 0.396 0.000 0.857 189 V CB 1.397 33.493 31.823 0.454 0.000 0.985 189 V HN 0.966 nan 8.190 nan 0.000 0.443 190 T N 1.187 115.953 114.554 0.354 0.000 2.944 190 T HA 0.538 4.888 4.350 -0.001 0.000 0.284 190 T C -0.596 173.960 174.700 -0.240 0.000 1.010 190 T CA -0.621 61.563 62.100 0.139 0.000 1.025 190 T CB 1.781 70.773 68.868 0.207 0.000 1.079 190 T HN 0.736 nan 8.240 nan 0.000 0.516 191 H N 0.914 119.566 119.070 -0.698 0.000 2.782 191 H HA 0.303 4.859 4.556 -0.001 0.000 0.347 191 H C -1.374 173.423 175.328 -0.885 0.000 1.038 191 H CA -0.620 54.878 56.048 -0.917 0.000 1.255 191 H CB 1.229 30.139 29.762 -1.419 0.000 1.623 191 H HN 0.802 nan 8.280 nan 0.000 0.525 192 H N 5.024 123.704 119.070 -0.650 0.000 3.013 192 H HA 0.240 4.795 4.556 -0.001 0.000 0.326 192 H C -2.722 172.276 175.328 -0.551 0.000 0.973 192 H CA -1.802 53.985 56.048 -0.435 0.000 1.369 192 H CB 1.911 31.522 29.762 -0.252 0.000 1.598 192 H HN 0.436 nan 8.280 nan 0.000 0.518 193 P HA -0.069 nan 4.420 nan 0.000 0.268 193 P C 0.865 178.070 177.300 -0.160 0.000 1.208 193 P CA 0.028 62.966 63.100 -0.270 0.000 0.777 193 P CB 1.105 32.736 31.700 -0.115 0.000 0.875 194 V N -0.834 119.001 119.914 -0.133 0.000 3.329 194 V HA 0.508 4.627 4.120 -0.001 0.000 0.317 194 V C -0.158 175.904 176.094 -0.054 0.000 1.495 194 V CA 0.628 62.874 62.300 -0.090 0.000 1.105 194 V CB 0.000 31.762 31.823 -0.102 0.000 0.985 194 V HN 0.632 nan 8.190 nan 0.000 0.475 195 S N -0.564 115.112 115.700 -0.040 0.000 2.653 195 S HA 0.278 4.747 4.470 -0.001 0.000 0.264 195 S C -0.920 173.685 174.600 0.008 0.000 1.070 195 S CA 0.391 58.587 58.200 -0.006 0.000 0.885 195 S CB 0.883 64.087 63.200 0.008 0.000 1.157 195 S HN 0.216 nan 8.310 nan 0.000 0.479 196 D N 0.256 120.678 120.400 0.036 0.000 2.348 196 D HA 0.192 4.831 4.640 -0.001 0.000 0.211 196 D C 1.001 177.335 176.300 0.058 0.000 0.998 196 D CA 0.857 54.881 54.000 0.040 0.000 0.873 196 D CB -0.054 40.775 40.800 0.048 0.000 0.925 196 D HN 0.619 nan 8.370 nan 0.000 0.524 197 H N -0.580 118.483 119.070 -0.012 0.000 2.893 197 H HA 0.263 4.818 4.556 -0.001 0.000 0.270 197 H C -0.292 175.022 175.328 -0.023 0.000 1.095 197 H CA 0.056 56.099 56.048 -0.008 0.000 1.186 197 H CB 0.848 30.608 29.762 -0.004 0.000 1.562 197 H HN -0.096 nan 8.280 nan 0.000 0.536 198 E N -0.150 120.090 120.200 0.066 0.000 2.383 198 E HA 0.651 5.001 4.350 -0.001 0.000 0.275 198 E C -1.427 175.113 176.600 -0.100 0.000 0.918 198 E CA -1.025 55.370 56.400 -0.008 0.000 0.764 198 E CB 2.623 32.318 29.700 -0.009 0.000 1.252 198 E HN 0.170 nan 8.360 nan 0.000 0.449 199 A N 1.012 123.721 122.820 -0.186 0.000 2.556 199 A HA 0.668 4.987 4.320 -0.001 0.000 0.294 199 A C -0.901 176.444 177.584 -0.399 0.000 1.091 199 A CA -0.649 51.183 52.037 -0.341 0.000 0.704 199 A CB 1.998 20.734 19.000 -0.440 0.000 1.300 199 A HN 0.388 nan 8.150 nan 0.000 0.406 200 T N 2.008 116.294 114.554 -0.448 0.000 2.767 200 T HA 0.537 4.886 4.350 -0.001 0.000 0.288 200 T C -0.380 174.043 174.700 -0.462 0.000 0.963 200 T CA 0.064 61.932 62.100 -0.387 0.000 1.019 200 T CB 0.056 68.787 68.868 -0.227 0.000 0.923 200 T HN 0.407 nan 8.240 nan 0.000 0.468 201 L N 3.896 124.808 121.223 -0.519 0.000 2.295 201 L HA 0.614 4.954 4.340 -0.001 0.000 0.285 201 L C 0.407 177.107 176.870 -0.282 0.000 1.035 201 L CA -0.728 53.831 54.840 -0.470 0.000 0.806 201 L CB 1.295 42.913 42.059 -0.735 0.000 1.214 201 L HN 0.414 nan 8.230 nan 0.000 0.426 202 R N 2.989 123.489 120.500 -0.001 0.000 2.451 202 R HA 0.393 4.733 4.340 -0.001 0.000 0.307 202 R C -1.325 175.113 176.300 0.229 0.000 0.965 202 R CA -0.473 55.655 56.100 0.047 0.000 0.865 202 R CB 1.570 31.725 30.300 -0.242 0.000 1.174 202 R HN 0.721 nan 8.270 nan 0.000 0.455 203 c N 6.386 125.196 118.600 0.351 0.000 2.347 203 c HA 0.554 5.123 4.570 -0.001 0.000 0.353 203 c C -0.826 173.234 174.090 -0.050 0.000 1.273 203 c CA -0.519 55.887 56.329 0.129 0.000 1.861 203 c CB -0.568 41.817 42.510 -0.209 0.000 2.420 203 c HN 0.866 nan 8.230 nan 0.000 0.542 204 W N 3.877 125.103 121.300 -0.123 0.000 2.639 204 W HA 0.650 5.309 4.660 -0.001 0.000 0.347 204 W C -0.124 176.384 176.519 -0.020 0.000 1.067 204 W CA -0.425 56.867 57.345 -0.087 0.000 1.218 204 W CB 1.493 30.710 29.460 -0.405 0.000 1.393 204 W HN 0.912 nan 8.180 nan 0.000 0.557 205 A N 3.314 126.365 122.820 0.384 0.000 2.375 205 A HA 0.901 5.220 4.320 -0.001 0.000 0.295 205 A C -1.579 176.330 177.584 0.540 0.000 1.066 205 A CA -0.539 51.718 52.037 0.367 0.000 0.722 205 A CB 0.629 19.778 19.000 0.248 0.000 1.206 205 A HN 0.658 nan 8.150 nan 0.000 0.435 206 L N 0.946 122.444 121.223 0.458 0.000 2.415 206 L HA 0.777 5.117 4.340 -0.001 0.000 0.256 206 L C 1.185 178.197 176.870 0.237 0.000 1.010 206 L CA -0.200 54.834 54.840 0.325 0.000 0.826 206 L CB 2.147 44.371 42.059 0.275 0.000 1.405 206 L HN 1.418 nan 8.230 nan 0.000 0.410 207 G N 0.878 109.726 108.800 0.080 0.000 2.168 207 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.263 207 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.263 207 G C -0.117 174.853 174.900 0.117 0.000 0.977 207 G CA 0.713 45.852 45.100 0.066 0.000 0.659 207 G HN 0.626 nan 8.290 nan 0.000 0.533 208 F N -0.645 119.365 119.950 0.100 0.000 2.379 208 F HA 0.822 5.349 4.527 -0.001 0.000 0.332 208 F C -0.254 175.741 175.800 0.324 0.000 1.096 208 F CA -2.565 55.469 58.000 0.057 0.000 1.105 208 F CB 0.973 39.807 39.000 -0.276 0.000 1.189 208 F HN 0.193 nan 8.300 nan 0.000 0.515 209 Y N 4.219 124.808 120.300 0.481 0.000 2.442 209 Y HA 0.494 5.043 4.550 -0.001 0.000 0.330 209 Y C -2.881 173.357 175.900 0.562 0.000 1.100 209 Y CA -2.489 55.919 58.100 0.513 0.000 1.034 209 Y CB 2.286 40.942 38.460 0.327 0.000 1.285 209 Y HN 0.567 nan 8.280 nan 0.000 0.440 210 P HA 0.183 nan 4.420 nan 0.000 0.286 210 P C -0.068 177.245 177.300 0.022 0.000 1.293 210 P CA 0.423 63.129 63.100 -0.658 0.000 0.770 210 P CB 1.025 32.368 31.700 -0.595 0.000 1.206 211 A N -0.730 121.900 122.820 -0.316 0.000 1.972 211 A HA -0.139 4.181 4.320 -0.001 0.000 0.219 211 A C 1.180 178.764 177.584 0.000 0.000 1.169 211 A CA 1.179 52.967 52.037 -0.415 0.000 0.635 211 A CB -1.241 17.114 19.000 -1.074 0.000 0.810 211 A HN 0.612 nan 8.150 nan 0.000 0.446 212 E N -0.061 120.079 120.200 -0.099 0.000 2.493 212 E HA 0.344 4.694 4.350 -0.001 0.000 0.255 212 E C -0.482 176.050 176.600 -0.113 0.000 0.999 212 E CA 0.494 56.827 56.400 -0.112 0.000 0.934 212 E CB -0.105 29.499 29.700 -0.159 0.000 0.940 212 E HN 0.430 nan 8.360 nan 0.000 0.473 213 I N 2.863 123.363 120.570 -0.117 0.000 3.066 213 I HA 0.389 4.559 4.170 -0.001 0.000 0.307 213 I C -1.361 174.682 176.117 -0.123 0.000 1.366 213 I CA -0.458 60.739 61.300 -0.171 0.000 0.972 213 I CB 2.323 40.054 38.000 -0.448 0.000 1.307 213 I HN 0.457 nan 8.210 nan 0.000 0.470 214 T N 5.936 120.423 114.554 -0.112 0.000 2.879 214 T HA 0.614 4.963 4.350 -0.001 0.000 0.290 214 T C -0.964 173.693 174.700 -0.072 0.000 0.993 214 T CA -0.441 61.615 62.100 -0.074 0.000 0.975 214 T CB 1.373 70.207 68.868 -0.057 0.000 0.981 214 T HN 0.291 nan 8.240 nan 0.000 0.439 215 L N 3.015 124.204 121.223 -0.057 0.000 2.385 215 L HA 0.768 5.108 4.340 -0.001 0.000 0.273 215 L C -0.319 176.526 176.870 -0.041 0.000 0.990 215 L CA -0.798 53.998 54.840 -0.074 0.000 0.821 215 L CB 2.398 44.412 42.059 -0.074 0.000 1.279 215 L HN 0.679 nan 8.230 nan 0.000 0.412 216 T N -1.057 113.460 114.554 -0.062 0.000 2.900 216 T HA 0.467 4.817 4.350 -0.001 0.000 0.303 216 T C -1.475 173.229 174.700 0.008 0.000 1.142 216 T CA -0.722 61.399 62.100 0.034 0.000 1.007 216 T CB 1.708 70.618 68.868 0.070 0.000 1.156 216 T HN 0.370 nan 8.240 nan 0.000 0.490 217 W N 1.259 122.663 121.300 0.173 0.000 2.632 217 W HA 0.579 5.239 4.660 -0.001 0.000 0.328 217 W C -0.100 176.557 176.519 0.229 0.000 1.044 217 W CA -0.553 56.920 57.345 0.213 0.000 1.225 217 W CB 1.736 31.311 29.460 0.191 0.000 1.396 217 W HN 0.459 nan 8.180 nan 0.000 0.499 218 Q N 2.961 123.089 119.800 0.546 0.000 2.365 218 Q HA 0.448 4.788 4.340 -0.001 0.000 0.269 218 Q C -0.704 175.436 176.000 0.233 0.000 1.061 218 Q CA -1.231 54.772 55.803 0.332 0.000 0.816 218 Q CB 3.000 31.913 28.738 0.291 0.000 1.325 218 Q HN 0.399 nan 8.270 nan 0.000 0.446 219 R N 2.430 122.939 120.500 0.015 0.000 2.360 219 R HA 0.171 4.511 4.340 -0.001 0.000 0.318 219 R C -1.034 175.164 176.300 -0.170 0.000 0.950 219 R CA -0.114 55.782 56.100 -0.338 0.000 0.837 219 R CB 0.562 30.559 30.300 -0.506 0.000 1.165 219 R HN 0.644 nan 8.270 nan 0.000 0.458 220 D N 3.581 123.897 120.400 -0.140 0.000 2.911 220 D HA -0.184 4.455 4.640 -0.001 0.000 0.227 220 D C 0.809 177.099 176.300 -0.018 0.000 1.164 220 D CA 1.979 55.942 54.000 -0.063 0.000 0.782 220 D CB -1.111 39.647 40.800 -0.070 0.000 1.094 220 D HN 1.070 nan 8.370 nan 0.000 0.425 221 G N -0.934 107.874 108.800 0.014 0.000 2.199 221 G HA2 -0.355 3.605 3.960 -0.001 0.000 0.254 221 G HA3 -0.355 3.605 3.960 -0.001 0.000 0.254 221 G C 0.124 175.027 174.900 0.005 0.000 0.982 221 G CA 0.442 45.555 45.100 0.021 0.000 0.632 221 G HN 0.437 nan 8.290 nan 0.000 0.529 222 E N 1.894 122.098 120.200 0.007 0.000 2.200 222 E HA 0.460 4.810 4.350 -0.001 0.000 0.283 222 E C -0.095 176.531 176.600 0.044 0.000 1.015 222 E CA -0.549 55.858 56.400 0.012 0.000 0.819 222 E CB 0.561 30.265 29.700 0.005 0.000 1.081 222 E HN 0.258 nan 8.360 nan 0.000 0.397 223 D N 3.107 123.530 120.400 0.039 0.000 2.488 223 D HA -0.040 4.600 4.640 -0.001 0.000 0.238 223 D C 0.096 176.458 176.300 0.104 0.000 1.138 223 D CA 0.456 54.500 54.000 0.074 0.000 0.873 223 D CB 0.732 41.556 40.800 0.041 0.000 1.183 223 D HN 0.331 nan 8.370 nan 0.000 0.458 224 Q N 1.589 121.489 119.800 0.166 0.000 2.341 224 Q HA 0.078 4.418 4.340 -0.001 0.000 0.325 224 Q C 1.109 177.195 176.000 0.144 0.000 0.920 224 Q CA -0.165 55.739 55.803 0.167 0.000 1.065 224 Q CB 0.319 29.203 28.738 0.244 0.000 1.218 224 Q HN 0.422 nan 8.270 nan 0.000 0.434 225 T N 0.991 115.608 114.554 0.106 0.000 2.620 225 T HA -0.246 4.103 4.350 -0.001 0.000 0.267 225 T C 1.489 176.231 174.700 0.070 0.000 1.044 225 T CA 1.674 63.822 62.100 0.081 0.000 1.161 225 T CB 0.135 69.034 68.868 0.052 0.000 0.862 225 T HN 0.469 nan 8.240 nan 0.000 0.438 226 Q N 0.087 119.923 119.800 0.060 0.000 2.482 226 Q HA -0.004 4.335 4.340 -0.001 0.000 0.209 226 Q C 0.850 176.881 176.000 0.052 0.000 0.961 226 Q CA 0.799 56.631 55.803 0.048 0.000 0.945 226 Q CB 0.126 28.886 28.738 0.037 0.000 1.012 226 Q HN 0.609 nan 8.270 nan 0.000 0.515 227 D N -0.943 119.499 120.400 0.070 0.000 2.441 227 D HA 0.026 4.666 4.640 -0.001 0.000 0.210 227 D C -0.404 175.935 176.300 0.065 0.000 1.102 227 D CA 0.201 54.238 54.000 0.061 0.000 0.840 227 D CB 0.873 41.715 40.800 0.069 0.000 0.990 227 D HN -0.103 nan 8.370 nan 0.000 0.505 228 T N 1.121 115.737 114.554 0.103 0.000 2.728 228 T HA 0.135 4.485 4.350 -0.001 0.000 0.296 228 T C -0.179 174.595 174.700 0.122 0.000 0.940 228 T CA -0.401 61.785 62.100 0.143 0.000 1.013 228 T CB 1.331 70.342 68.868 0.238 0.000 0.912 228 T HN 0.011 nan 8.240 nan 0.000 0.484 229 E N 4.240 124.520 120.200 0.134 0.000 2.223 229 E HA 0.303 4.653 4.350 -0.001 0.000 0.282 229 E C -0.911 175.774 176.600 0.142 0.000 1.046 229 E CA -0.353 56.123 56.400 0.126 0.000 0.857 229 E CB 0.500 30.306 29.700 0.176 0.000 1.055 229 E HN 0.521 nan 8.360 nan 0.000 0.409 230 L N 5.380 126.607 121.223 0.006 0.000 2.329 230 L HA 0.401 4.740 4.340 -0.001 0.000 0.279 230 L C -0.166 176.514 176.870 -0.317 0.000 1.014 230 L CA -1.058 53.724 54.840 -0.096 0.000 0.814 230 L CB 1.820 43.850 42.059 -0.048 0.000 1.257 230 L HN 0.459 nan 8.230 nan 0.000 0.424 231 V N 0.068 119.601 119.914 -0.634 0.000 2.837 231 V HA 0.436 4.555 4.120 -0.001 0.000 0.310 231 V C 0.020 175.891 176.094 -0.372 0.000 1.059 231 V CA -0.824 61.075 62.300 -0.669 0.000 1.004 231 V CB 1.601 32.732 31.823 -1.155 0.000 1.045 231 V HN 0.872 nan 8.190 nan 0.000 0.465 232 E N 1.588 121.637 120.200 -0.252 0.000 2.360 232 E HA 0.135 4.484 4.350 -0.001 0.000 0.269 232 E C -0.229 176.313 176.600 -0.097 0.000 1.022 232 E CA -0.420 55.897 56.400 -0.138 0.000 0.887 232 E CB 0.737 30.381 29.700 -0.093 0.000 0.990 232 E HN 0.869 nan 8.360 nan 0.000 0.426 233 T N 5.641 120.179 114.554 -0.027 0.000 2.871 233 T HA 0.016 4.366 4.350 -0.001 0.000 0.296 233 T C 0.181 174.951 174.700 0.117 0.000 0.998 233 T CA 0.227 62.369 62.100 0.069 0.000 1.162 233 T CB -0.049 68.868 68.868 0.081 0.000 0.947 233 T HN 0.431 nan 8.240 nan 0.000 0.536 234 R N 3.747 124.346 120.500 0.166 0.000 2.778 234 R HA 0.614 4.954 4.340 -0.001 0.000 0.277 234 R C -3.222 173.200 176.300 0.204 0.000 0.977 234 R CA -2.535 53.666 56.100 0.168 0.000 0.950 234 R CB 1.380 31.722 30.300 0.070 0.000 1.165 234 R HN 0.261 nan 8.270 nan 0.000 0.474 235 P HA 0.157 nan 4.420 nan 0.000 0.292 235 P C -0.173 177.000 177.300 -0.211 0.000 1.287 235 P CA -0.286 62.641 63.100 -0.289 0.000 0.800 235 P CB 1.871 33.440 31.700 -0.217 0.000 0.945 236 A N 3.405 126.054 122.820 -0.286 0.000 1.929 236 A HA 0.275 4.595 4.320 -0.001 0.000 0.216 236 A C 1.653 179.157 177.584 -0.132 0.000 1.176 236 A CA 1.862 53.807 52.037 -0.154 0.000 0.628 236 A CB -1.259 17.653 19.000 -0.148 0.000 0.816 236 A HN 0.670 nan 8.150 nan 0.000 0.444 237 G N -0.580 108.111 108.800 -0.181 0.000 2.336 237 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.194 237 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.194 237 G C 0.320 175.147 174.900 -0.121 0.000 0.999 237 G CA 0.715 45.738 45.100 -0.129 0.000 0.669 237 G HN 0.662 nan 8.290 nan 0.000 0.482 238 D N 0.258 120.579 120.400 -0.131 0.000 2.340 238 D HA 0.303 4.942 4.640 -0.001 0.000 0.217 238 D C 1.476 177.706 176.300 -0.118 0.000 1.081 238 D CA 0.637 54.575 54.000 -0.103 0.000 0.842 238 D CB -0.010 40.743 40.800 -0.077 0.000 0.934 238 D HN 1.095 nan 8.370 nan 0.000 0.511 239 R N -1.809 118.589 120.500 -0.169 0.000 2.532 239 R HA -0.189 4.150 4.340 -0.001 0.000 0.418 239 R C -0.193 175.995 176.300 -0.186 0.000 0.344 239 R CA 1.217 57.225 56.100 -0.154 0.000 1.412 239 R CB -2.831 27.394 30.300 -0.124 0.000 1.938 239 R HN 0.266 nan 8.270 nan 0.000 0.259 240 T N -1.312 113.097 114.554 -0.241 0.000 2.810 240 T HA 0.718 5.068 4.350 -0.001 0.000 0.277 240 T C 0.075 174.348 174.700 -0.712 0.000 0.973 240 T CA -0.300 61.666 62.100 -0.222 0.000 0.949 240 T CB 0.824 69.632 68.868 -0.100 0.000 1.075 240 T HN 0.186 nan 8.240 nan 0.000 0.537 241 F N -0.601 119.047 119.950 -0.502 0.000 2.654 241 F HA 0.614 5.140 4.527 -0.001 0.000 0.334 241 F C 0.270 175.614 175.800 -0.759 0.000 1.078 241 F CA -1.029 56.592 58.000 -0.631 0.000 0.986 241 F CB 2.258 40.851 39.000 -0.678 0.000 1.362 241 F HN 0.578 nan 8.300 nan 0.000 0.498 242 Q N 0.854 120.585 119.800 -0.115 0.000 2.421 242 Q HA 0.631 4.971 4.340 -0.001 0.000 0.280 242 Q C -1.491 174.674 176.000 0.274 0.000 1.085 242 Q CA -1.272 54.613 55.803 0.137 0.000 0.807 242 Q CB 3.861 32.721 28.738 0.204 0.000 1.405 242 Q HN 0.540 nan 8.270 nan 0.000 0.419 243 K N 1.443 122.060 120.400 0.362 0.000 2.587 243 K HA 0.506 4.826 4.320 -0.001 0.000 0.276 243 K C -2.016 174.680 176.600 0.159 0.000 0.956 243 K CA -0.580 55.808 56.287 0.169 0.000 0.857 243 K CB 1.949 34.586 32.500 0.228 0.000 1.431 243 K HN 0.772 nan 8.250 nan 0.000 0.420 244 W N 0.789 122.005 121.300 -0.140 0.000 3.118 244 W HA 0.802 5.462 4.660 -0.000 0.000 0.328 244 W C -1.915 174.494 176.519 -0.183 0.000 1.239 244 W CA -1.128 56.021 57.345 -0.327 0.000 1.176 244 W CB 1.322 30.238 29.460 -0.908 0.000 1.433 244 W HN 0.687 nan 8.180 nan 0.000 0.562 245 A N 1.344 124.405 122.820 0.402 0.000 2.371 245 A HA 0.922 5.242 4.320 -0.001 0.000 0.311 245 A C -1.277 176.670 177.584 0.606 0.000 1.068 245 A CA -0.486 51.827 52.037 0.460 0.000 0.744 245 A CB 1.430 20.601 19.000 0.285 0.000 1.239 245 A HN 1.332 nan 8.150 nan 0.000 0.435 246 A N 0.783 123.878 122.820 0.459 0.000 2.498 246 A HA 0.883 5.202 4.320 -0.001 0.000 0.298 246 A C -1.234 176.283 177.584 -0.112 0.000 1.075 246 A CA -0.635 51.464 52.037 0.103 0.000 0.714 246 A CB 1.747 20.722 19.000 -0.041 0.000 1.299 246 A HN 2.111 nan 8.150 nan 0.000 0.407 247 V N 1.324 120.965 119.914 -0.455 0.000 2.932 247 V HA 0.573 4.692 4.120 -0.001 0.000 0.307 247 V C -1.379 174.422 176.094 -0.488 0.000 1.147 247 V CA -0.448 61.575 62.300 -0.461 0.000 0.951 247 V CB 2.313 33.736 31.823 -0.667 0.000 1.031 247 V HN 0.888 nan 8.190 nan 0.000 0.426 248 V N 6.731 126.450 119.914 -0.326 0.000 2.333 248 V HA 0.484 4.604 4.120 -0.001 0.000 0.274 248 V C 0.110 176.024 176.094 -0.300 0.000 1.028 248 V CA -0.235 61.891 62.300 -0.291 0.000 0.851 248 V CB 1.341 33.063 31.823 -0.169 0.000 1.000 248 V HN 0.842 nan 8.190 nan 0.000 0.456 249 V N 4.190 123.865 119.914 -0.398 0.000 2.713 249 V HA 0.735 4.855 4.120 -0.001 0.000 0.307 249 V C -2.705 173.319 176.094 -0.116 0.000 1.052 249 V CA -2.856 59.234 62.300 -0.349 0.000 0.967 249 V CB 1.706 33.134 31.823 -0.659 0.000 1.019 249 V HN 0.619 nan 8.190 nan 0.000 0.459 250 P HA 0.288 nan 4.420 nan 0.000 0.279 250 P C -0.236 177.055 177.300 -0.015 0.000 1.239 250 P CA 0.112 63.250 63.100 0.064 0.000 0.789 250 P CB 0.814 32.599 31.700 0.143 0.000 0.933 251 S N 2.141 117.789 115.700 -0.086 0.000 2.546 251 S HA 0.290 4.760 4.470 -0.001 0.000 0.290 251 S C 1.532 176.096 174.600 -0.061 0.000 1.290 251 S CA 1.418 59.576 58.200 -0.070 0.000 1.069 251 S CB -0.799 62.344 63.200 -0.094 0.000 0.846 251 S HN 0.890 nan 8.310 nan 0.000 0.495 252 G N 3.333 112.147 108.800 0.025 0.000 2.195 252 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.246 252 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.246 252 G C 0.287 175.234 174.900 0.079 0.000 0.984 252 G CA 0.281 45.407 45.100 0.043 0.000 0.633 252 G HN 0.669 nan 8.290 nan 0.000 0.525 253 E N 0.372 120.637 120.200 0.108 0.000 2.538 253 E HA 0.095 4.445 4.350 -0.001 0.000 0.207 253 E C 1.785 178.555 176.600 0.283 0.000 1.002 253 E CA 0.241 56.744 56.400 0.172 0.000 0.952 253 E CB 0.152 29.965 29.700 0.189 0.000 1.031 253 E HN 0.651 nan 8.360 nan 0.000 0.476 254 E N 0.715 121.064 120.200 0.248 0.000 2.331 254 E HA -0.221 4.128 4.350 -0.001 0.000 0.199 254 E C 1.282 178.111 176.600 0.381 0.000 1.008 254 E CA 0.764 57.347 56.400 0.306 0.000 0.843 254 E CB 0.007 29.881 29.700 0.290 0.000 0.761 254 E HN 0.210 nan 8.360 nan 0.000 0.507 255 Q N 0.497 120.467 119.800 0.283 0.000 2.432 255 Q HA 0.089 4.429 4.340 -0.001 0.000 0.205 255 Q C 1.749 177.861 176.000 0.187 0.000 0.945 255 Q CA 0.389 56.323 55.803 0.218 0.000 0.924 255 Q CB 0.012 28.829 28.738 0.132 0.000 1.016 255 Q HN 0.357 nan 8.270 nan 0.000 0.503 256 R N -0.627 119.975 120.500 0.170 0.000 2.323 256 R HA 0.035 4.374 4.340 -0.001 0.000 0.198 256 R C -0.165 176.092 176.300 -0.073 0.000 0.988 256 R CA 0.195 56.298 56.100 0.005 0.000 1.041 256 R CB 0.245 30.472 30.300 -0.121 0.000 0.926 256 R HN 0.169 nan 8.270 nan 0.000 0.476 257 Y N 0.359 120.768 120.300 0.182 0.000 2.341 257 Y HA 0.195 4.744 4.550 -0.001 0.000 0.337 257 Y C 0.610 176.752 175.900 0.404 0.000 1.014 257 Y CA -0.566 57.708 58.100 0.290 0.000 1.111 257 Y CB 1.929 40.506 38.460 0.194 0.000 1.194 257 Y HN -0.116 nan 8.280 nan 0.000 0.462 258 T N -0.679 114.204 114.554 0.547 0.000 2.900 258 T HA 0.514 4.863 4.350 -0.001 0.000 0.295 258 T C -1.142 173.491 174.700 -0.111 0.000 1.044 258 T CA -0.876 61.339 62.100 0.192 0.000 0.995 258 T CB 1.279 70.144 68.868 -0.005 0.000 1.072 258 T HN 0.760 nan 8.240 nan 0.000 0.473 259 c N 3.672 121.886 118.600 -0.643 0.000 2.351 259 c HA 0.669 5.239 4.570 -0.001 0.000 0.326 259 c C -0.578 173.036 174.090 -0.793 0.000 1.272 259 c CA -0.373 55.357 56.329 -0.999 0.000 1.650 259 c CB -0.484 41.216 42.510 -1.349 0.000 2.257 259 c HN 1.014 nan 8.230 nan 0.000 0.505 260 H N 4.146 123.039 119.070 -0.295 0.000 2.489 260 H HA 0.585 5.141 4.556 -0.001 0.000 0.343 260 H C -0.763 174.470 175.328 -0.158 0.000 1.086 260 H CA -0.327 55.623 56.048 -0.164 0.000 1.198 260 H CB 1.889 31.593 29.762 -0.097 0.000 1.490 260 H HN 0.534 nan 8.280 nan 0.000 0.504 261 V N 3.429 123.318 119.914 -0.042 0.000 2.604 261 V HA 0.287 4.407 4.120 -0.001 0.000 0.305 261 V C -0.326 175.754 176.094 -0.024 0.000 1.043 261 V CA -0.801 61.464 62.300 -0.058 0.000 0.888 261 V CB 2.134 33.909 31.823 -0.079 0.000 0.995 261 V HN 0.730 nan 8.190 nan 0.000 0.429 262 Q N 2.778 122.556 119.800 -0.036 0.000 2.274 262 Q HA 0.624 4.964 4.340 -0.001 0.000 0.268 262 Q C -1.461 174.529 176.000 -0.015 0.000 1.015 262 Q CA -0.650 55.141 55.803 -0.021 0.000 0.775 262 Q CB 2.859 31.576 28.738 -0.036 0.000 1.256 262 Q HN 0.916 nan 8.270 nan 0.000 0.442 263 H N 0.083 119.092 119.070 -0.102 0.000 3.038 263 H HA 0.078 4.634 4.556 -0.000 0.000 0.362 263 H C 0.037 175.330 175.328 -0.057 0.000 1.167 263 H CA -0.490 55.487 56.048 -0.119 0.000 1.197 263 H CB 1.476 31.139 29.762 -0.165 0.000 1.840 263 H HN 0.738 nan 8.280 nan 0.000 0.540 264 E N 2.078 122.027 120.200 -0.418 0.000 2.515 264 E HA -0.032 4.318 4.350 -0.001 0.000 0.201 264 E C 0.884 177.486 176.600 0.004 0.000 1.071 264 E CA 0.917 57.206 56.400 -0.185 0.000 0.880 264 E CB 0.114 29.683 29.700 -0.220 0.000 0.828 264 E HN 0.674 nan 8.360 nan 0.000 0.540 265 G N 0.926 109.874 108.800 0.247 0.000 2.744 265 G HA2 0.135 4.095 3.960 -0.001 0.000 0.211 265 G HA3 0.135 4.095 3.960 -0.001 0.000 0.211 265 G C 0.549 175.558 174.900 0.182 0.000 1.146 265 G CA -0.326 44.961 45.100 0.311 0.000 0.787 265 G HN 0.088 nan 8.290 nan 0.000 0.534 266 L N 0.577 121.890 121.223 0.150 0.000 2.307 266 L HA 0.317 4.656 4.340 -0.001 0.000 0.282 266 L C -1.451 175.451 176.870 0.054 0.000 1.051 266 L CA -1.801 53.090 54.840 0.086 0.000 0.804 266 L CB 2.080 44.181 42.059 0.070 0.000 1.197 266 L HN -0.100 nan 8.230 nan 0.000 0.431 267 P HA -0.057 nan 4.420 nan 0.000 0.216 267 P C -0.617 176.695 177.300 0.020 0.000 1.153 267 P CA 1.194 64.311 63.100 0.028 0.000 0.844 267 P CB 0.273 31.990 31.700 0.028 0.000 0.787 268 K N -1.149 119.264 120.400 0.022 0.000 2.435 268 K HA 0.524 4.844 4.320 -0.001 0.000 0.251 268 K C -3.064 173.549 176.600 0.021 0.000 0.954 268 K CA -2.592 53.706 56.287 0.018 0.000 0.820 268 K CB 0.326 32.837 32.500 0.018 0.000 1.292 268 K HN -0.241 nan 8.250 nan 0.000 0.436 269 P HA 0.186 nan 4.420 nan 0.000 0.271 269 P C -0.546 176.773 177.300 0.030 0.000 1.216 269 P CA -0.187 62.928 63.100 0.025 0.000 0.771 269 P CB 0.449 32.168 31.700 0.031 0.000 0.864 270 L N 2.406 123.637 121.223 0.013 0.000 2.334 270 L HA 0.433 4.773 4.340 -0.001 0.000 0.277 270 L C 0.475 177.310 176.870 -0.058 0.000 1.075 270 L CA -0.174 54.659 54.840 -0.012 0.000 0.804 270 L CB 1.178 43.224 42.059 -0.023 0.000 1.174 270 L HN 0.302 nan 8.230 nan 0.000 0.438 271 T N 3.647 118.149 114.554 -0.087 0.000 2.807 271 T HA 0.737 5.087 4.350 -0.001 0.000 0.279 271 T C -0.547 174.052 174.700 -0.170 0.000 0.993 271 T CA -0.435 61.527 62.100 -0.230 0.000 0.970 271 T CB 1.648 70.437 68.868 -0.131 0.000 0.950 271 T HN 0.142 nan 8.240 nan 0.000 0.441 272 L N 2.641 123.730 121.223 -0.224 0.000 2.359 272 L HA 0.791 5.131 4.340 -0.001 0.000 0.256 272 L C -0.084 176.760 176.870 -0.043 0.000 1.026 272 L CA -0.994 53.787 54.840 -0.097 0.000 0.828 272 L CB 1.944 43.962 42.059 -0.069 0.000 1.406 272 L HN 0.663 nan 8.230 nan 0.000 0.413 273 R N -0.837 119.712 120.500 0.082 0.000 2.781 273 R HA 0.481 4.821 4.340 -0.001 0.000 0.269 273 R C -1.756 174.717 176.300 0.288 0.000 1.025 273 R CA -0.862 55.373 56.100 0.225 0.000 0.914 273 R CB 0.986 31.389 30.300 0.171 0.000 1.236 273 R HN 0.497 nan 8.270 nan 0.000 0.465 274 W N 2.193 123.596 121.300 0.171 0.000 2.210 274 W HA 0.124 4.784 4.660 -0.001 0.000 0.330 274 W C -0.556 175.988 176.519 0.041 0.000 1.334 274 W CA -0.030 57.380 57.345 0.107 0.000 1.227 274 W CB 0.707 30.210 29.460 0.072 0.000 1.178 274 W HN 0.493 nan 8.180 nan 0.000 0.560 275 E N 7.631 127.626 120.200 -0.341 0.000 2.731 275 E HA 0.169 4.519 4.350 -0.001 0.000 0.220 275 E C -2.212 173.935 176.600 -0.754 0.000 1.087 275 E CA -1.827 54.286 56.400 -0.479 0.000 1.020 275 E CB 0.120 29.654 29.700 -0.277 0.000 1.339 275 E HN 0.284 nan 8.360 nan 0.000 0.444 276 P HA 0.001 nan 4.420 nan 0.000 0.269 276 P C -0.043 177.081 177.300 -0.294 0.000 1.263 276 P CA -0.220 62.298 63.100 -0.970 0.000 0.813 276 P CB 0.230 31.091 31.700 -1.398 0.000 0.868 277 H N 5.432 124.377 119.070 -0.209 0.000 3.792 277 H HA 0.065 4.621 4.556 -0.001 0.000 0.229 277 H C 0.537 175.825 175.328 -0.066 0.000 1.632 277 H CA 0.800 56.763 56.048 -0.141 0.000 1.522 277 H CB -1.483 28.167 29.762 -0.187 0.000 1.822 277 H HN 0.495 nan 8.280 nan 0.000 0.672 278 H N 0.000 119.053 119.070 -0.028 0.000 2.539 278 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 278 H CA 0.000 56.010 56.048 -0.063 0.000 1.023 278 H CB 0.000 29.715 29.762 -0.078 0.000 1.292 278 H HN 0.000 nan 8.280 nan 0.000 0.496