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 3mtv_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADVYDIGRGA VMYVAGGKVS WAPRGGNEVK FEPVPKELKL VANRLHTSFP DATA SEQUENCE PHHVVDMSKF TFITPGSGVS MRVEYQYGCL PADTVPEGNC WWRLLDSLPP DATA SEQUENCE EVQYKEIRHA NQFGYQTKHG VPGKYLQRRL QVNGLRAVTD THGPIVIQYF DATA SEQUENCE SVKESWIRHL KLVEEPSLPG FEDLLRIRVE PNTSPLAGKD EKIFRFGSHK DATA SEQUENCE WYG 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.544 177.584 -0.067 0.000 1.274 1 A CA 0.000 52.017 52.037 -0.032 0.000 0.836 1 A CB 0.000 18.966 19.000 -0.057 0.000 0.831 2 D N -1.100 119.229 120.400 -0.118 0.000 2.720 2 D HA 0.525 5.165 4.640 0.000 0.000 0.239 2 D C -1.932 174.114 176.300 -0.423 0.000 1.218 2 D CA 0.018 53.877 54.000 -0.236 0.000 0.748 2 D CB 2.295 43.015 40.800 -0.133 0.000 1.387 2 D HN 0.775 nan 8.370 nan 0.000 0.438 3 V N 2.054 121.497 119.914 -0.786 0.000 2.817 3 V HA 0.449 4.569 4.120 0.000 0.000 0.303 3 V C -1.545 173.962 176.094 -0.980 0.000 1.151 3 V CA -0.643 61.156 62.300 -0.834 0.000 0.929 3 V CB 1.872 33.078 31.823 -1.028 0.000 1.030 3 V HN 0.478 nan 8.190 nan 0.000 0.427 4 Y N 1.288 121.420 120.300 -0.280 0.000 2.492 4 Y HA 0.477 5.027 4.550 0.000 0.000 0.346 4 Y C 0.007 175.877 175.900 -0.051 0.000 0.997 4 Y CA -0.869 57.164 58.100 -0.111 0.000 1.025 4 Y CB 1.625 40.060 38.460 -0.041 0.000 1.263 4 Y HN 0.629 nan 8.280 nan 0.000 0.454 5 D N 3.490 124.023 120.400 0.223 0.000 2.390 5 D HA 0.150 4.790 4.640 0.000 0.000 0.249 5 D C 0.355 176.723 176.300 0.115 0.000 1.144 5 D CA 0.307 54.418 54.000 0.184 0.000 0.880 5 D CB 0.978 41.900 40.800 0.203 0.000 1.182 5 D HN 0.751 nan 8.370 nan 0.000 0.451 6 I N 0.438 121.038 120.570 0.049 0.000 4.160 6 I HA 0.451 4.621 4.170 0.000 0.000 0.325 6 I C 0.617 176.675 176.117 -0.098 0.000 1.455 6 I CA -0.374 60.908 61.300 -0.029 0.000 1.142 6 I CB 0.376 38.338 38.000 -0.063 0.000 1.262 6 I HN 0.517 nan 8.210 nan 0.000 0.483 7 G N 2.933 111.697 108.800 -0.059 0.000 2.661 7 G HA2 -0.160 3.801 3.960 0.000 0.000 0.685 7 G HA3 -0.160 3.801 3.960 0.000 0.000 0.685 7 G C 0.340 175.169 174.900 -0.119 0.000 1.298 7 G CA -0.326 44.730 45.100 -0.073 0.000 0.855 7 G HN 0.991 nan 8.290 nan 0.000 0.560 8 R N -0.871 119.589 120.500 -0.067 0.000 3.358 8 R HA -0.122 4.218 4.340 0.000 0.000 0.248 8 R C 1.313 177.619 176.300 0.010 0.000 0.981 8 R CA 2.380 58.463 56.100 -0.029 0.000 0.662 8 R CB -2.171 28.111 30.300 -0.030 0.000 1.037 8 R HN 3.017 nan 8.270 nan 0.000 0.460 9 G N -2.478 106.349 108.800 0.045 0.000 2.175 9 G HA2 -0.204 3.756 3.960 0.000 0.000 0.244 9 G HA3 -0.204 3.756 3.960 0.000 0.000 0.244 9 G C 0.303 175.310 174.900 0.178 0.000 0.982 9 G CA 0.400 45.572 45.100 0.119 0.000 0.641 9 G HN 1.299 nan 8.290 nan 0.000 0.527 10 A N -1.018 121.877 122.820 0.125 0.000 2.312 10 A HA 1.089 5.409 4.320 0.000 0.000 0.310 10 A C 0.293 177.992 177.584 0.191 0.000 1.139 10 A CA 0.104 52.288 52.037 0.245 0.000 0.886 10 A CB 1.794 20.931 19.000 0.228 0.000 1.350 10 A HN 1.905 nan 8.150 nan 0.000 0.479 11 V N -2.855 117.224 119.914 0.275 0.000 3.202 11 V HA 0.865 4.985 4.120 0.000 0.000 0.306 11 V C -0.641 175.618 176.094 0.275 0.000 1.283 11 V CA -0.705 61.722 62.300 0.211 0.000 1.065 11 V CB 1.693 33.615 31.823 0.165 0.000 1.079 11 V HN 1.348 nan 8.190 nan 0.000 0.448 12 M N 1.880 121.628 119.600 0.248 0.000 2.378 12 M HA 0.721 5.201 4.480 0.000 0.000 0.289 12 M C -2.423 174.105 176.300 0.380 0.000 1.136 12 M CA -0.401 55.085 55.300 0.309 0.000 0.917 12 M CB 2.371 35.099 32.600 0.214 0.000 1.669 12 M HN 0.802 nan 8.290 nan 0.000 0.461 13 Y N 2.492 122.808 120.300 0.027 0.000 2.420 13 Y HA 0.817 5.367 4.550 0.000 0.000 0.334 13 Y C -0.422 175.490 175.900 0.019 0.000 1.094 13 Y CA -1.438 56.647 58.100 -0.025 0.000 1.126 13 Y CB 1.893 40.327 38.460 -0.044 0.000 1.217 13 Y HN 0.500 nan 8.280 nan 0.000 0.462 14 V N 0.895 120.917 119.914 0.180 0.000 2.888 14 V HA 0.927 5.047 4.120 0.000 0.000 0.309 14 V C -0.929 175.214 176.094 0.081 0.000 1.114 14 V CA -1.133 61.245 62.300 0.129 0.000 0.940 14 V CB 1.819 33.746 31.823 0.173 0.000 1.021 14 V HN 0.907 nan 8.190 nan 0.000 0.426 15 A N 2.664 125.519 122.820 0.058 0.000 2.372 15 A HA 0.741 5.061 4.320 0.000 0.000 0.309 15 A C -0.004 177.596 177.584 0.027 0.000 1.013 15 A CA 0.549 52.608 52.037 0.038 0.000 0.978 15 A CB 0.604 19.626 19.000 0.036 0.000 1.174 15 A HN 2.597 nan 8.150 nan 0.000 0.357 16 G N 1.099 109.912 108.800 0.023 0.000 2.584 16 G HA2 0.317 4.277 3.960 0.000 0.000 0.229 16 G HA3 0.317 4.277 3.960 0.000 0.000 0.229 16 G C 0.973 175.885 174.900 0.020 0.000 1.320 16 G CA 0.524 45.635 45.100 0.018 0.000 0.891 16 G HN 2.272 nan 8.290 nan 0.000 0.573 17 G N -0.133 108.678 108.800 0.018 0.000 3.371 17 G HA2 0.464 4.424 3.960 0.000 0.000 0.248 17 G HA3 0.464 4.424 3.960 0.000 0.000 0.248 17 G C 0.531 175.440 174.900 0.014 0.000 1.161 17 G CA 0.716 45.828 45.100 0.020 0.000 0.796 17 G HN 0.615 nan 8.290 nan 0.000 0.539 18 K N 0.049 120.454 120.400 0.009 0.000 2.110 18 K HA 0.671 4.991 4.320 0.000 0.000 0.263 18 K C -1.054 175.543 176.600 -0.005 0.000 0.975 18 K CA -0.478 55.804 56.287 -0.009 0.000 0.895 18 K CB 2.713 35.206 32.500 -0.012 0.000 1.060 18 K HN -0.065 nan 8.250 nan 0.000 0.448 19 V N 0.624 120.518 119.914 -0.034 0.000 3.120 19 V HA 0.401 4.521 4.120 0.000 0.000 0.303 19 V C -1.250 174.813 176.094 -0.052 0.000 1.238 19 V CA -0.697 61.593 62.300 -0.016 0.000 1.008 19 V CB 2.330 34.137 31.823 -0.027 0.000 1.064 19 V HN 0.915 nan 8.190 nan 0.000 0.434 20 S N 3.668 119.357 115.700 -0.018 0.000 2.579 20 S HA 0.843 5.313 4.470 0.000 0.000 0.272 20 S C -1.848 172.758 174.600 0.010 0.000 1.141 20 S CA -0.596 57.546 58.200 -0.095 0.000 0.843 20 S CB 2.058 65.086 63.200 -0.287 0.000 1.122 20 S HN 1.141 nan 8.310 nan 0.000 0.468 21 W N 1.763 122.939 121.300 -0.207 0.000 2.967 21 W HA 0.885 5.545 4.660 0.000 0.000 0.342 21 W C -1.128 175.220 176.519 -0.285 0.000 1.162 21 W CA -0.897 56.346 57.345 -0.170 0.000 1.085 21 W CB 0.987 30.433 29.460 -0.023 0.000 1.460 21 W HN 1.149 nan 8.180 nan 0.000 0.584 22 A N 1.318 124.112 122.820 -0.042 0.000 2.610 22 A HA 0.772 5.092 4.320 0.000 0.000 0.291 22 A C -2.998 174.648 177.584 0.102 0.000 1.086 22 A CA -1.314 50.508 52.037 -0.359 0.000 0.677 22 A CB 1.290 20.182 19.000 -0.180 0.000 1.278 22 A HN 0.283 nan 8.150 nan 0.000 0.414 23 P HA 0.341 nan 4.420 nan 0.000 0.274 23 P C 0.648 178.079 177.300 0.219 0.000 1.256 23 P CA -0.405 62.828 63.100 0.222 0.000 0.795 23 P CB 0.752 32.551 31.700 0.165 0.000 1.038 24 R N 0.841 121.467 120.500 0.210 0.000 2.052 24 R HA 0.214 4.554 4.340 0.000 0.000 0.224 24 R C 0.837 177.248 176.300 0.184 0.000 1.149 24 R CA 1.579 57.803 56.100 0.208 0.000 0.962 24 R CB -0.785 29.617 30.300 0.171 0.000 0.856 24 R HN 0.727 nan 8.270 nan 0.000 0.433 25 G N -1.354 107.533 108.800 0.145 0.000 2.384 25 G HA2 -0.031 3.929 3.960 0.000 0.000 0.204 25 G HA3 -0.031 3.929 3.960 0.000 0.000 0.204 25 G C -0.198 174.753 174.900 0.086 0.000 1.237 25 G CA -0.610 44.556 45.100 0.111 0.000 1.060 25 G HN 0.627 nan 8.290 nan 0.000 0.514 26 G N -0.917 107.921 108.800 0.063 0.000 2.621 26 G HA2 0.437 4.397 3.960 0.000 0.000 0.271 26 G HA3 0.437 4.397 3.960 0.000 0.000 0.271 26 G C 0.904 175.826 174.900 0.037 0.000 1.236 26 G CA 0.459 45.586 45.100 0.045 0.000 0.958 26 G HN 0.760 nan 8.290 nan 0.000 0.512 27 N N 0.320 119.035 118.700 0.025 0.000 2.573 27 N HA -0.106 4.635 4.740 0.000 0.000 0.187 27 N C 1.864 177.375 175.510 0.001 0.000 1.107 27 N CA 0.988 54.049 53.050 0.018 0.000 0.918 27 N CB 0.178 38.672 38.487 0.013 0.000 0.966 27 N HN 0.823 nan 8.380 nan 0.000 0.448 28 E N 0.570 120.767 120.200 -0.007 0.000 2.318 28 E HA -0.020 4.330 4.350 0.000 0.000 0.193 28 E C 0.067 176.630 176.600 -0.062 0.000 0.998 28 E CA 0.147 56.526 56.400 -0.033 0.000 0.859 28 E CB 0.043 29.724 29.700 -0.032 0.000 0.812 28 E HN -0.092 nan 8.360 nan 0.000 0.492 29 V N 2.415 122.312 119.914 -0.028 0.000 2.439 29 V HA 0.133 4.253 4.120 0.000 0.000 0.271 29 V C 0.069 176.129 176.094 -0.056 0.000 1.040 29 V CA 0.323 62.592 62.300 -0.052 0.000 1.002 29 V CB 0.298 32.163 31.823 0.070 0.000 1.000 29 V HN 0.140 nan 8.190 nan 0.000 0.477 30 K N 5.758 126.022 120.400 -0.227 0.000 2.790 30 K HA 0.395 4.715 4.320 0.000 0.000 0.253 30 K C -1.320 175.138 176.600 -0.237 0.000 1.082 30 K CA -0.270 55.938 56.287 -0.131 0.000 1.067 30 K CB 1.216 33.663 32.500 -0.089 0.000 1.284 30 K HN 0.412 nan 8.250 nan 0.000 0.529 31 F N 0.950 120.905 119.950 0.007 0.000 2.461 31 F HA 0.307 4.835 4.527 0.000 0.000 0.337 31 F C 1.201 177.016 175.800 0.024 0.000 1.079 31 F CA -0.825 57.171 58.000 -0.008 0.000 1.032 31 F CB 0.694 39.676 39.000 -0.029 0.000 1.327 31 F HN 0.190 nan 8.300 nan 0.000 0.491 32 E N 1.434 121.801 120.200 0.278 0.000 2.442 32 E HA 0.076 4.426 4.350 0.000 0.000 0.262 32 E C -2.259 174.510 176.600 0.281 0.000 1.004 32 E CA -1.181 55.354 56.400 0.225 0.000 0.928 32 E CB 0.218 30.044 29.700 0.211 0.000 0.937 32 E HN 0.125 nan 8.360 nan 0.000 0.446 33 P HA 0.067 nan 4.420 nan 0.000 0.284 33 P C -1.079 176.300 177.300 0.132 0.000 1.292 33 P CA -0.568 62.632 63.100 0.166 0.000 0.800 33 P CB 0.569 32.317 31.700 0.080 0.000 1.188 34 V N -1.362 118.548 119.914 -0.007 0.000 2.555 34 V HA 0.157 4.277 4.120 0.000 0.000 0.286 34 V C -1.727 174.239 176.094 -0.213 0.000 1.044 34 V CA -1.289 60.864 62.300 -0.245 0.000 1.026 34 V CB -0.175 31.528 31.823 -0.199 0.000 0.981 34 V HN 0.456 nan 8.190 nan 0.000 0.480 35 P HA -0.120 nan 4.420 nan 0.000 0.247 35 P C 1.356 178.565 177.300 -0.152 0.000 1.215 35 P CA 0.872 63.847 63.100 -0.208 0.000 0.752 35 P CB -0.191 31.337 31.700 -0.287 0.000 0.927 36 K N -0.087 120.228 120.400 -0.143 0.000 5.191 36 K HA -0.319 4.001 4.320 0.000 0.000 0.418 36 K C 0.973 177.518 176.600 -0.091 0.000 0.479 36 K CA 2.174 58.403 56.287 -0.097 0.000 1.786 36 K CB -1.581 30.879 32.500 -0.066 0.000 1.038 36 K HN 0.281 nan 8.250 nan 0.000 0.609 37 E N 0.559 120.704 120.200 -0.092 0.000 2.492 37 E HA -0.142 4.208 4.350 0.000 0.000 0.204 37 E C 1.540 178.076 176.600 -0.106 0.000 1.073 37 E CA 1.351 57.700 56.400 -0.086 0.000 0.887 37 E CB -0.033 29.619 29.700 -0.080 0.000 0.813 37 E HN 0.561 nan 8.360 nan 0.000 0.562 38 L N -0.900 120.240 121.223 -0.138 0.000 3.515 38 L HA 0.123 4.463 4.340 0.000 0.000 0.322 38 L C 1.814 178.597 176.870 -0.145 0.000 1.225 38 L CA -0.164 54.584 54.840 -0.154 0.000 1.104 38 L CB 0.349 42.276 42.059 -0.220 0.000 1.506 38 L HN -0.133 nan 8.230 nan 0.000 0.624 39 K N 0.743 121.065 120.400 -0.129 0.000 2.362 39 K HA -0.206 4.114 4.320 0.000 0.000 0.202 39 K C 1.824 178.361 176.600 -0.104 0.000 1.045 39 K CA 1.230 57.450 56.287 -0.110 0.000 0.936 39 K CB 0.220 32.668 32.500 -0.087 0.000 0.747 39 K HN 0.122 nan 8.250 nan 0.000 0.467 40 L N 0.090 121.248 121.223 -0.109 0.000 1.960 40 L HA -0.139 4.201 4.340 0.000 0.000 0.209 40 L C 1.974 178.752 176.870 -0.153 0.000 1.090 40 L CA 1.391 56.162 54.840 -0.116 0.000 0.759 40 L CB -0.900 41.090 42.059 -0.114 0.000 0.892 40 L HN -0.026 nan 8.230 nan 0.000 0.436 41 V N 0.774 120.579 119.914 -0.182 0.000 2.329 41 V HA -0.460 3.660 4.120 0.000 0.000 0.265 41 V C 2.595 178.604 176.094 -0.142 0.000 1.119 41 V CA 2.158 64.343 62.300 -0.192 0.000 1.110 41 V CB -2.216 29.517 31.823 -0.149 0.000 0.735 41 V HN 0.678 nan 8.190 nan 0.000 0.455 42 A N 0.228 122.977 122.820 -0.118 0.000 1.821 42 A HA -0.268 4.052 4.320 0.000 0.000 0.215 42 A C 2.040 179.563 177.584 -0.101 0.000 1.216 42 A CA 2.067 54.044 52.037 -0.101 0.000 0.615 42 A CB -1.041 17.894 19.000 -0.110 0.000 0.862 42 A HN 0.620 nan 8.150 nan 0.000 0.450 43 N N -0.514 118.129 118.700 -0.096 0.000 2.171 43 N HA -0.299 4.441 4.740 0.000 0.000 0.200 43 N C 1.925 177.410 175.510 -0.041 0.000 0.991 43 N CA 2.160 55.177 53.050 -0.056 0.000 0.906 43 N CB -0.327 38.131 38.487 -0.048 0.000 1.060 43 N HN 0.475 nan 8.380 nan 0.000 0.510 44 R N 0.950 121.390 120.500 -0.101 0.000 2.151 44 R HA -0.047 4.294 4.340 0.000 0.000 0.220 44 R C 2.426 178.737 176.300 0.019 0.000 1.120 44 R CA 0.923 56.951 56.100 -0.119 0.000 0.882 44 R CB -0.873 29.143 30.300 -0.473 0.000 0.806 44 R HN 0.175 nan 8.270 nan 0.000 0.440 45 L N 0.087 121.339 121.223 0.049 0.000 2.167 45 L HA -0.426 3.914 4.340 0.000 0.000 0.241 45 L C 2.548 179.425 176.870 0.012 0.000 1.123 45 L CA 2.468 57.404 54.840 0.159 0.000 0.849 45 L CB -0.611 41.465 42.059 0.027 0.000 0.947 45 L HN 0.522 nan 8.230 nan 0.000 0.449 46 H N -1.658 117.189 119.070 -0.372 0.000 2.428 46 H HA -0.114 4.442 4.556 0.000 0.000 0.296 46 H C 2.032 176.978 175.328 -0.637 0.000 1.062 46 H CA 1.950 57.459 56.048 -0.898 0.000 1.350 46 H CB 0.076 29.339 29.762 -0.833 0.000 1.403 46 H HN 0.284 nan 8.280 nan 0.000 0.533 47 T N -1.002 113.404 114.554 -0.247 0.000 2.857 47 T HA -0.106 4.245 4.350 0.000 0.000 0.266 47 T C 1.970 176.521 174.700 -0.248 0.000 1.048 47 T CA 1.536 63.536 62.100 -0.166 0.000 1.139 47 T CB -0.187 68.764 68.868 0.138 0.000 0.874 47 T HN 0.596 nan 8.240 nan 0.000 0.455 48 S N -0.529 115.054 115.700 -0.195 0.000 2.502 48 S HA 0.342 4.812 4.470 0.000 0.000 0.215 48 S C 0.281 174.517 174.600 -0.606 0.000 1.009 48 S CA -0.487 57.490 58.200 -0.372 0.000 0.908 48 S CB -0.027 62.955 63.200 -0.363 0.000 0.801 48 S HN 0.287 nan 8.310 nan 0.000 0.505 49 F N 2.613 122.550 119.950 -0.022 0.000 2.518 49 F HA 0.708 5.235 4.527 0.000 0.000 0.338 49 F C -2.521 173.409 175.800 0.218 0.000 1.065 49 F CA -2.475 55.569 58.000 0.073 0.000 1.012 49 F CB 0.973 40.050 39.000 0.129 0.000 1.297 49 F HN -0.139 nan 8.300 nan 0.000 0.489 50 P HA 0.330 nan 4.420 nan 0.000 0.285 50 P C -2.860 174.430 177.300 -0.016 0.000 1.280 50 P CA -2.373 60.865 63.100 0.229 0.000 0.862 50 P CB 1.003 32.734 31.700 0.052 0.000 1.153 51 P HA -0.015 nan 4.420 nan 0.000 0.266 51 P C 0.062 176.958 177.300 -0.672 0.000 1.195 51 P CA 1.014 63.110 63.100 -1.673 0.000 0.768 51 P CB -0.298 30.345 31.700 -1.762 0.000 0.838 52 H N -1.876 116.906 119.070 -0.479 0.000 3.628 52 H HA -0.129 4.427 4.556 0.000 0.000 0.173 52 H C -0.196 174.937 175.328 -0.326 0.000 0.941 52 H CA 0.697 56.526 56.048 -0.365 0.000 1.224 52 H CB -2.338 27.247 29.762 -0.294 0.000 0.992 52 H HN 0.669 nan 8.280 nan 0.000 0.383 53 H N -0.228 118.728 119.070 -0.190 0.000 2.463 53 H HA 0.581 5.137 4.556 0.000 0.000 0.332 53 H C 0.181 175.370 175.328 -0.232 0.000 1.127 53 H CA -0.524 55.416 56.048 -0.181 0.000 1.238 53 H CB 1.669 31.347 29.762 -0.140 0.000 1.478 53 H HN -0.051 nan 8.280 nan 0.000 0.499 54 V N 3.802 123.637 119.914 -0.131 0.000 2.509 54 V HA 0.422 4.542 4.120 0.000 0.000 0.284 54 V C -0.318 175.630 176.094 -0.242 0.000 1.047 54 V CA -0.421 61.777 62.300 -0.170 0.000 0.952 54 V CB 1.326 33.070 31.823 -0.131 0.000 0.988 54 V HN 0.701 nan 8.190 nan 0.000 0.469 55 V N 1.781 121.545 119.914 -0.250 0.000 2.888 55 V HA 0.624 4.744 4.120 0.000 0.000 0.309 55 V C -0.850 175.177 176.094 -0.111 0.000 1.114 55 V CA -0.888 61.251 62.300 -0.268 0.000 0.940 55 V CB 2.145 33.568 31.823 -0.666 0.000 1.021 55 V HN 0.747 nan 8.190 nan 0.000 0.426 56 D N 4.869 125.290 120.400 0.036 0.000 2.441 56 D HA 0.325 4.965 4.640 0.000 0.000 0.221 56 D C 0.990 177.406 176.300 0.193 0.000 1.156 56 D CA -0.366 53.684 54.000 0.084 0.000 0.896 56 D CB 1.258 42.111 40.800 0.088 0.000 1.028 56 D HN 0.628 nan 8.370 nan 0.000 0.509 57 M N 2.029 121.701 119.600 0.121 0.000 2.700 57 M HA -0.107 4.373 4.480 0.000 0.000 0.249 57 M C 1.849 178.397 176.300 0.412 0.000 1.082 57 M CA 0.324 55.766 55.300 0.237 0.000 1.077 57 M CB -0.343 32.281 32.600 0.039 0.000 1.477 57 M HN 0.362 nan 8.290 nan 0.000 0.529 58 S N 0.468 116.334 115.700 0.275 0.000 2.371 58 S HA -0.084 4.386 4.470 0.000 0.000 0.224 58 S C 1.686 176.441 174.600 0.258 0.000 1.029 58 S CA 0.692 59.035 58.200 0.239 0.000 0.978 58 S CB -0.173 63.109 63.200 0.138 0.000 0.833 58 S HN 0.233 nan 8.310 nan 0.000 0.466 59 K N 0.976 121.534 120.400 0.264 0.000 2.585 59 K HA 0.284 4.604 4.320 0.000 0.000 0.194 59 K C -0.400 176.198 176.600 -0.002 0.000 1.037 59 K CA 0.201 56.557 56.287 0.114 0.000 0.964 59 K CB -0.737 31.784 32.500 0.034 0.000 0.787 59 K HN 0.485 nan 8.250 nan 0.000 0.488 60 F N -0.588 119.415 119.950 0.088 0.000 2.594 60 F HA 0.361 4.888 4.527 0.000 0.000 0.335 60 F C 0.632 176.239 175.800 -0.321 0.000 1.058 60 F CA -1.134 56.802 58.000 -0.107 0.000 0.981 60 F CB 1.609 40.533 39.000 -0.126 0.000 1.289 60 F HN -0.257 nan 8.300 nan 0.000 0.490 61 T N -0.936 113.371 114.554 -0.411 0.000 2.886 61 T HA 0.761 5.111 4.350 0.000 0.000 0.292 61 T C -1.132 173.230 174.700 -0.563 0.000 1.012 61 T CA -0.556 61.353 62.100 -0.318 0.000 0.982 61 T CB 0.769 69.588 68.868 -0.082 0.000 1.018 61 T HN 0.229 nan 8.240 nan 0.000 0.451 62 F N 2.220 122.233 119.950 0.106 0.000 2.594 62 F HA 0.875 5.402 4.527 0.000 0.000 0.335 62 F C 0.305 176.138 175.800 0.054 0.000 1.058 62 F CA -1.265 56.784 58.000 0.082 0.000 0.981 62 F CB 1.736 40.783 39.000 0.078 0.000 1.289 62 F HN 0.907 nan 8.300 nan 0.000 0.490 63 I N -2.586 118.103 120.570 0.200 0.000 3.298 63 I HA 0.545 4.715 4.170 0.000 0.000 0.315 63 I C -0.648 175.530 176.117 0.102 0.000 1.293 63 I CA -1.037 60.328 61.300 0.109 0.000 0.926 63 I CB 1.923 39.957 38.000 0.057 0.000 1.321 63 I HN 0.571 nan 8.210 nan 0.000 0.487 64 T N 0.921 115.514 114.554 0.066 0.000 2.901 64 T HA 0.455 4.805 4.350 0.000 0.000 0.301 64 T C -2.390 172.342 174.700 0.053 0.000 1.012 64 T CA -1.024 61.109 62.100 0.054 0.000 1.135 64 T CB 0.299 69.185 68.868 0.029 0.000 0.936 64 T HN 0.542 nan 8.240 nan 0.000 0.539 65 P HA 0.077 nan 4.420 nan 0.000 0.260 65 P C 1.038 178.346 177.300 0.013 0.000 1.147 65 P CA 1.759 64.884 63.100 0.041 0.000 0.758 65 P CB -0.282 31.432 31.700 0.023 0.000 0.744 66 G N 2.380 111.195 108.800 0.024 0.000 2.136 66 G HA2 -0.221 3.739 3.960 0.000 0.000 0.242 66 G HA3 -0.221 3.739 3.960 0.000 0.000 0.242 66 G C 0.492 175.359 174.900 -0.056 0.000 0.989 66 G CA 0.381 45.456 45.100 -0.041 0.000 0.682 66 G HN 0.820 nan 8.290 nan 0.000 0.522 67 S N -1.996 113.733 115.700 0.048 0.000 2.800 67 S HA 0.605 5.075 4.470 0.000 0.000 0.266 67 S C 0.963 175.613 174.600 0.085 0.000 1.029 67 S CA 0.819 59.047 58.200 0.046 0.000 1.302 67 S CB 0.534 63.745 63.200 0.018 0.000 1.212 67 S HN 1.755 nan 8.310 nan 0.000 0.683 68 G N 0.573 109.441 108.800 0.113 0.000 3.262 68 G HA2 0.708 4.668 3.960 0.000 0.000 0.229 68 G HA3 0.708 4.668 3.960 0.000 0.000 0.229 68 G C -1.597 173.350 174.900 0.080 0.000 1.280 68 G CA -0.612 44.536 45.100 0.080 0.000 0.951 68 G HN 0.473 nan 8.290 nan 0.000 0.589 69 V N -0.158 119.770 119.914 0.023 0.000 2.604 69 V HA 0.682 4.802 4.120 0.000 0.000 0.305 69 V C -0.208 175.856 176.094 -0.050 0.000 1.043 69 V CA -0.578 61.711 62.300 -0.018 0.000 0.888 69 V CB 1.917 33.714 31.823 -0.043 0.000 0.995 69 V HN 0.727 nan 8.190 nan 0.000 0.429 70 S N 4.432 120.102 115.700 -0.051 0.000 2.565 70 S HA 0.515 4.985 4.470 0.000 0.000 0.290 70 S C 0.788 175.309 174.600 -0.132 0.000 1.150 70 S CA -0.698 57.453 58.200 -0.083 0.000 1.058 70 S CB 1.335 64.554 63.200 0.031 0.000 1.032 70 S HN 0.675 nan 8.310 nan 0.000 0.510 71 M N 2.720 122.195 119.600 -0.209 0.000 2.561 71 M HA 0.202 4.683 4.480 0.000 0.000 0.238 71 M C 0.397 176.673 176.300 -0.040 0.000 1.131 71 M CA 0.377 55.577 55.300 -0.167 0.000 1.046 71 M CB -0.186 32.249 32.600 -0.275 0.000 1.532 71 M HN 0.219 nan 8.290 nan 0.000 0.497 72 R N 2.106 122.578 120.500 -0.047 0.000 2.242 72 R HA 0.091 4.431 4.340 0.000 0.000 0.334 72 R C 1.479 177.845 176.300 0.111 0.000 1.071 72 R CA -0.060 56.039 56.100 -0.001 0.000 0.922 72 R CB 1.130 31.306 30.300 -0.207 0.000 1.023 72 R HN 0.156 nan 8.270 nan 0.000 0.458 73 V N 3.689 123.696 119.914 0.155 0.000 2.311 73 V HA -0.396 3.724 4.120 0.000 0.000 0.259 73 V C 1.416 177.588 176.094 0.131 0.000 1.086 73 V CA 2.448 64.833 62.300 0.142 0.000 1.078 73 V CB 0.010 31.796 31.823 -0.062 0.000 0.668 73 V HN 0.744 nan 8.190 nan 0.000 0.452 74 E N -1.109 119.182 120.200 0.151 0.000 2.110 74 E HA -0.070 4.280 4.350 0.000 0.000 0.193 74 E C 0.258 177.005 176.600 0.246 0.000 0.988 74 E CA 1.180 57.712 56.400 0.221 0.000 0.804 74 E CB -0.175 29.764 29.700 0.397 0.000 0.745 74 E HN 0.793 nan 8.360 nan 0.000 0.458 75 Y N 0.919 121.208 120.300 -0.019 0.000 2.385 75 Y HA 0.168 4.718 4.550 0.000 0.000 0.341 75 Y C 1.085 176.925 175.900 -0.099 0.000 0.965 75 Y CA -0.668 57.409 58.100 -0.039 0.000 1.180 75 Y CB 1.121 39.554 38.460 -0.044 0.000 1.139 75 Y HN -0.057 nan 8.280 nan 0.000 0.502 76 Q N 2.808 122.538 119.800 -0.116 0.000 2.083 76 Q HA -0.057 4.283 4.340 0.000 0.000 0.198 76 Q C -0.734 174.948 176.000 -0.530 0.000 0.969 76 Q CA 1.326 56.891 55.803 -0.396 0.000 0.838 76 Q CB 0.263 28.633 28.738 -0.613 0.000 0.900 76 Q HN 0.660 nan 8.270 nan 0.000 0.436 77 Y N -1.353 118.941 120.300 -0.010 0.000 2.393 77 Y HA 0.580 5.130 4.550 0.000 0.000 0.341 77 Y C 0.517 176.437 175.900 0.033 0.000 0.988 77 Y CA -0.593 57.505 58.100 -0.004 0.000 1.078 77 Y CB 2.058 40.499 38.460 -0.031 0.000 1.203 77 Y HN 0.030 nan 8.280 nan 0.000 0.453 78 G N -0.014 108.893 108.800 0.177 0.000 3.392 78 G HA2 0.428 4.388 3.960 0.000 0.000 0.185 78 G HA3 0.428 4.388 3.960 0.000 0.000 0.185 78 G C -0.495 174.475 174.900 0.118 0.000 1.206 78 G CA -0.194 44.986 45.100 0.135 0.000 0.776 78 G HN 0.854 nan 8.290 nan 0.000 0.697 79 C N -0.967 118.386 119.300 0.088 0.000 3.890 79 C HA 0.591 5.051 4.460 0.000 0.000 0.339 79 C C -0.324 174.713 174.990 0.078 0.000 2.844 79 C CA -0.754 58.334 59.018 0.117 0.000 1.581 79 C CB -1.584 26.269 27.740 0.188 0.000 3.177 79 C HN 0.301 nan 8.230 nan 0.000 0.350 80 L N 2.647 123.873 121.223 0.005 0.000 2.317 80 L HA 0.601 4.941 4.340 0.000 0.000 0.281 80 L C -2.229 174.615 176.870 -0.045 0.000 1.024 80 L CA -1.944 52.857 54.840 -0.064 0.000 0.810 80 L CB 2.074 44.069 42.059 -0.106 0.000 1.240 80 L HN -0.085 nan 8.230 nan 0.000 0.427 81 P HA -0.056 nan 4.420 nan 0.000 0.257 81 P C 0.309 177.579 177.300 -0.050 0.000 1.189 81 P CA 0.122 63.194 63.100 -0.047 0.000 0.780 81 P CB 0.772 32.435 31.700 -0.063 0.000 0.772 82 A N 4.829 127.625 122.820 -0.040 0.000 1.986 82 A HA -0.257 4.064 4.320 0.000 0.000 0.220 82 A C 1.746 179.297 177.584 -0.055 0.000 1.171 82 A CA 1.786 53.794 52.037 -0.049 0.000 0.640 82 A CB -1.148 17.826 19.000 -0.043 0.000 0.811 82 A HN 0.520 nan 8.150 nan 0.000 0.451 83 D N -0.455 119.916 120.400 -0.049 0.000 2.346 83 D HA -0.226 4.414 4.640 0.000 0.000 0.202 83 D C 1.697 177.956 176.300 -0.069 0.000 1.007 83 D CA 2.020 55.987 54.000 -0.055 0.000 0.923 83 D CB -0.491 40.279 40.800 -0.050 0.000 0.891 83 D HN 0.745 nan 8.370 nan 0.000 0.460 84 T N -3.197 111.315 114.554 -0.069 0.000 3.003 84 T HA 0.307 4.657 4.350 0.000 0.000 0.261 84 T C 0.532 175.206 174.700 -0.043 0.000 1.003 84 T CA -0.375 61.681 62.100 -0.072 0.000 0.917 84 T CB 0.647 69.466 68.868 -0.082 0.000 1.084 84 T HN -0.108 nan 8.240 nan 0.000 0.522 85 V N 2.542 122.425 119.914 -0.051 0.000 2.919 85 V HA 0.585 4.705 4.120 0.000 0.000 0.316 85 V C -2.379 173.644 176.094 -0.119 0.000 1.077 85 V CA -2.338 59.934 62.300 -0.048 0.000 0.977 85 V CB 2.212 33.996 31.823 -0.065 0.000 1.039 85 V HN 0.185 nan 8.190 nan 0.000 0.441 86 P HA 0.226 nan 4.420 nan 0.000 0.274 86 P C 0.044 177.289 177.300 -0.092 0.000 1.237 86 P CA -0.225 62.774 63.100 -0.169 0.000 0.793 86 P CB 0.423 31.997 31.700 -0.209 0.000 0.977 87 E N 0.721 120.870 120.200 -0.085 0.000 2.460 87 E HA 0.205 4.555 4.350 0.000 0.000 0.200 87 E C 0.853 177.404 176.600 -0.081 0.000 1.011 87 E CA 0.325 56.665 56.400 -0.100 0.000 0.912 87 E CB -0.247 29.380 29.700 -0.123 0.000 0.953 87 E HN 0.601 nan 8.360 nan 0.000 0.494 88 G N 2.317 111.093 108.800 -0.041 0.000 2.168 88 G HA2 -0.241 3.719 3.960 0.000 0.000 0.197 88 G HA3 -0.241 3.719 3.960 0.000 0.000 0.197 88 G C 0.268 175.199 174.900 0.053 0.000 0.997 88 G CA 0.109 45.258 45.100 0.081 0.000 0.658 88 G HN 0.453 nan 8.290 nan 0.000 0.513 89 N N 0.051 118.557 118.700 -0.324 0.000 2.282 89 N HA 0.100 4.840 4.740 0.000 0.000 0.240 89 N C 1.747 176.611 175.510 -1.076 0.000 1.182 89 N CA 0.324 52.745 53.050 -1.047 0.000 0.874 89 N CB 0.019 37.400 38.487 -1.843 0.000 1.126 89 N HN 0.693 nan 8.380 nan 0.000 0.516 90 C N -0.804 118.254 119.300 -0.403 0.000 2.511 90 C HA 0.182 4.642 4.460 0.000 0.000 0.277 90 C C 2.115 177.000 174.990 -0.174 0.000 1.451 90 C CA -0.853 57.964 59.018 -0.335 0.000 1.735 90 C CB -1.942 25.581 27.740 -0.361 0.000 1.704 90 C HN 0.704 nan 8.230 nan 0.000 0.571 91 W N -0.990 120.270 121.300 -0.065 0.000 2.812 91 W HA 0.212 4.872 4.660 0.000 0.000 0.263 91 W C 1.603 178.254 176.519 0.220 0.000 1.284 91 W CA -0.360 57.031 57.345 0.077 0.000 1.430 91 W CB -1.470 28.054 29.460 0.107 0.000 1.088 91 W HN 0.338 nan 8.180 nan 0.000 0.623 92 W N 2.337 123.326 121.300 -0.518 0.000 2.290 92 W HA -0.223 4.437 4.660 0.000 0.000 0.311 92 W C 2.484 178.933 176.519 -0.116 0.000 1.238 92 W CA 1.395 58.500 57.345 -0.400 0.000 1.255 92 W CB -1.550 27.622 29.460 -0.480 0.000 1.145 92 W HN -0.035 nan 8.180 nan 0.000 0.506 93 R N -0.422 120.170 120.500 0.153 0.000 2.134 93 R HA -0.224 4.116 4.340 0.000 0.000 0.248 93 R C 1.981 178.348 176.300 0.111 0.000 1.143 93 R CA 1.749 57.907 56.100 0.098 0.000 0.957 93 R CB -1.330 28.995 30.300 0.041 0.000 0.867 93 R HN 0.178 nan 8.270 nan 0.000 0.441 94 L N 0.693 122.006 121.223 0.150 0.000 2.270 94 L HA -0.173 4.167 4.340 0.000 0.000 0.217 94 L C 1.754 178.697 176.870 0.122 0.000 1.107 94 L CA 1.517 56.446 54.840 0.148 0.000 0.772 94 L CB -0.418 41.765 42.059 0.206 0.000 0.902 94 L HN 0.183 nan 8.230 nan 0.000 0.439 95 L N -1.279 120.018 121.223 0.124 0.000 2.984 95 L HA 0.116 4.456 4.340 0.000 0.000 0.246 95 L C 1.098 177.995 176.870 0.046 0.000 1.268 95 L CA -0.291 54.596 54.840 0.079 0.000 1.054 95 L CB -0.069 42.037 42.059 0.080 0.000 1.393 95 L HN 0.008 nan 8.230 nan 0.000 0.532 96 D N -0.137 120.294 120.400 0.051 0.000 2.183 96 D HA -0.142 4.498 4.640 0.000 0.000 0.203 96 D C 2.282 178.595 176.300 0.022 0.000 0.969 96 D CA 1.391 55.412 54.000 0.035 0.000 0.842 96 D CB 0.349 41.172 40.800 0.039 0.000 0.957 96 D HN 0.287 nan 8.370 nan 0.000 0.484 97 S N -0.404 115.309 115.700 0.023 0.000 2.461 97 S HA -0.004 4.466 4.470 0.000 0.000 0.228 97 S C 1.031 175.636 174.600 0.009 0.000 1.005 97 S CA -0.087 58.122 58.200 0.015 0.000 0.942 97 S CB -0.314 62.896 63.200 0.017 0.000 0.776 97 S HN 0.111 nan 8.310 nan 0.000 0.514 98 L N 1.284 122.512 121.223 0.008 0.000 2.476 98 L HA 0.441 4.781 4.340 0.000 0.000 0.255 98 L C -2.324 174.544 176.870 -0.003 0.000 1.218 98 L CA -2.452 52.388 54.840 -0.000 0.000 0.819 98 L CB -0.584 41.472 42.059 -0.005 0.000 1.119 98 L HN -0.005 nan 8.230 nan 0.000 0.485 99 P HA 0.118 nan 4.420 nan 0.000 0.272 99 P C -2.144 175.154 177.300 -0.004 0.000 1.223 99 P CA -1.221 61.876 63.100 -0.004 0.000 0.784 99 P CB 0.045 31.743 31.700 -0.004 0.000 0.923 100 P HA -0.237 nan 4.420 nan 0.000 0.214 100 P C 1.147 178.463 177.300 0.026 0.000 1.169 100 P CA 1.784 64.882 63.100 -0.003 0.000 0.908 100 P CB -0.167 31.526 31.700 -0.010 0.000 0.791 101 E N -0.402 119.819 120.200 0.035 0.000 2.070 101 E HA -0.148 4.202 4.350 0.000 0.000 0.197 101 E C 2.074 178.711 176.600 0.063 0.000 1.004 101 E CA 1.091 57.538 56.400 0.078 0.000 0.805 101 E CB -1.760 27.970 29.700 0.050 0.000 0.744 101 E HN 0.059 nan 8.360 nan 0.000 0.451 102 V N 1.133 121.056 119.914 0.015 0.000 2.358 102 V HA -0.286 3.834 4.120 0.000 0.000 0.246 102 V C 2.280 178.358 176.094 -0.026 0.000 1.047 102 V CA 2.043 64.334 62.300 -0.014 0.000 1.035 102 V CB -0.628 31.183 31.823 -0.020 0.000 0.658 102 V HN 0.288 nan 8.190 nan 0.000 0.452 103 Q N -0.942 118.845 119.800 -0.022 0.000 2.061 103 Q HA -0.280 4.060 4.340 0.000 0.000 0.204 103 Q C 2.243 178.196 176.000 -0.079 0.000 0.984 103 Q CA 2.399 58.162 55.803 -0.068 0.000 0.846 103 Q CB -0.428 28.252 28.738 -0.098 0.000 0.902 103 Q HN 0.774 nan 8.270 nan 0.000 0.421 104 Y N 1.693 121.898 120.300 -0.158 0.000 2.293 104 Y HA -0.140 4.410 4.550 0.000 0.000 0.291 104 Y C 1.672 177.519 175.900 -0.088 0.000 1.137 104 Y CA 1.300 59.298 58.100 -0.170 0.000 1.202 104 Y CB 0.045 38.428 38.460 -0.128 0.000 0.990 104 Y HN -0.094 nan 8.280 nan 0.000 0.537 105 K N -0.103 120.128 120.400 -0.281 0.000 2.097 105 K HA -0.146 4.174 4.320 0.000 0.000 0.205 105 K C 1.858 178.334 176.600 -0.207 0.000 1.050 105 K CA 1.313 57.397 56.287 -0.338 0.000 0.938 105 K CB -0.078 32.318 32.500 -0.173 0.000 0.718 105 K HN 0.259 nan 8.250 nan 0.000 0.442 106 E N 0.811 120.946 120.200 -0.109 0.000 2.204 106 E HA -0.131 4.219 4.350 0.000 0.000 0.195 106 E C 1.936 178.620 176.600 0.140 0.000 0.990 106 E CA 0.947 57.372 56.400 0.043 0.000 0.821 106 E CB -0.014 29.736 29.700 0.083 0.000 0.750 106 E HN 0.383 nan 8.360 nan 0.000 0.477 107 I N 0.017 120.549 120.570 -0.064 0.000 2.400 107 I HA -0.140 4.030 4.170 0.000 0.000 0.248 107 I C 2.690 178.849 176.117 0.070 0.000 1.109 107 I CA 0.259 61.546 61.300 -0.021 0.000 1.425 107 I CB -0.072 37.713 38.000 -0.358 0.000 1.094 107 I HN -0.017 nan 8.210 nan 0.000 0.425 108 R N 0.224 120.619 120.500 -0.175 0.000 2.112 108 R HA -0.292 4.048 4.340 0.000 0.000 0.242 108 R C 2.395 178.773 176.300 0.130 0.000 1.137 108 R CA 2.139 58.172 56.100 -0.112 0.000 0.944 108 R CB -0.781 29.276 30.300 -0.406 0.000 0.857 108 R HN 0.493 nan 8.270 nan 0.000 0.435 109 H N -0.867 118.232 119.070 0.049 0.000 2.353 109 H HA -0.165 4.392 4.556 0.000 0.000 0.298 109 H C 1.739 177.272 175.328 0.341 0.000 1.103 109 H CA 1.573 57.736 56.048 0.191 0.000 1.293 109 H CB 0.132 29.999 29.762 0.175 0.000 1.372 109 H HN 0.392 nan 8.280 nan 0.000 0.501 110 A N 0.440 123.500 122.820 0.399 0.000 1.968 110 A HA -0.144 4.177 4.320 0.000 0.000 0.217 110 A C 2.198 179.987 177.584 0.340 0.000 1.169 110 A CA 1.110 53.375 52.037 0.379 0.000 0.638 110 A CB -0.561 18.721 19.000 0.470 0.000 0.812 110 A HN 0.600 nan 8.150 nan 0.000 0.446 111 N N -0.838 118.040 118.700 0.297 0.000 2.381 111 N HA -0.158 4.582 4.740 0.000 0.000 0.182 111 N C 1.805 177.378 175.510 0.106 0.000 1.025 111 N CA 0.634 53.807 53.050 0.206 0.000 0.888 111 N CB -0.103 38.501 38.487 0.194 0.000 0.965 111 N HN 0.514 nan 8.380 nan 0.000 0.438 112 Q N -0.167 119.700 119.800 0.112 0.000 2.084 112 Q HA -0.085 4.255 4.340 0.000 0.000 0.202 112 Q C 0.555 176.477 176.000 -0.130 0.000 0.978 112 Q CA 1.012 56.831 55.803 0.026 0.000 0.844 112 Q CB -0.002 28.791 28.738 0.091 0.000 0.898 112 Q HN 0.289 nan 8.270 nan 0.000 0.426 113 F N -1.220 118.579 119.950 -0.252 0.000 2.110 113 F HA 0.038 4.565 4.527 0.000 0.000 0.267 113 F C 1.988 177.427 175.800 -0.602 0.000 1.141 113 F CA 0.261 57.969 58.000 -0.487 0.000 1.197 113 F CB -0.118 38.514 39.000 -0.613 0.000 1.674 113 F HN 0.007 nan 8.300 nan 0.000 0.512 114 G N -1.408 106.828 108.800 -0.939 0.000 2.499 114 G HA2 -0.168 3.792 3.960 0.000 0.000 0.213 114 G HA3 -0.168 3.792 3.960 0.000 0.000 0.213 114 G C 1.021 175.799 174.900 -0.203 0.000 1.230 114 G CA 0.721 45.525 45.100 -0.493 0.000 0.813 114 G HN 0.802 nan 8.290 nan 0.000 0.542 115 Y N 0.315 120.712 120.300 0.162 0.000 3.297 115 Y HA -0.362 4.188 4.550 0.000 0.000 0.478 115 Y C 1.937 178.003 175.900 0.277 0.000 0.833 115 Y CA 1.251 59.462 58.100 0.186 0.000 3.061 115 Y CB -0.685 37.755 38.460 -0.033 0.000 0.722 115 Y HN 0.242 nan 8.280 nan 0.000 0.581 116 Q N 1.359 121.402 119.800 0.405 0.000 3.179 116 Q HA 0.072 4.412 4.340 0.000 0.000 0.328 116 Q C 0.386 176.540 176.000 0.256 0.000 1.336 116 Q CA 0.126 56.149 55.803 0.366 0.000 0.939 116 Q CB 0.312 29.236 28.738 0.309 0.000 1.658 116 Q HN 0.271 nan 8.270 nan 0.000 0.486 117 T N -1.374 113.360 114.554 0.300 0.000 2.937 117 T HA 0.232 4.582 4.350 0.000 0.000 0.283 117 T C 0.998 175.750 174.700 0.086 0.000 1.012 117 T CA -0.661 61.559 62.100 0.201 0.000 0.997 117 T CB 1.059 70.117 68.868 0.317 0.000 1.136 117 T HN 0.423 nan 8.240 nan 0.000 0.551 118 K N 0.386 120.678 120.400 -0.179 0.000 2.525 118 K HA 0.072 4.392 4.320 0.000 0.000 0.192 118 K C 0.990 177.346 176.600 -0.408 0.000 1.029 118 K CA 0.833 56.930 56.287 -0.316 0.000 1.029 118 K CB -0.135 32.116 32.500 -0.414 0.000 0.814 118 K HN 0.596 nan 8.250 nan 0.000 0.503 119 H N 0.247 119.404 119.070 0.145 0.000 2.586 119 H HA 0.240 4.796 4.556 0.000 0.000 0.273 119 H C 1.107 176.684 175.328 0.414 0.000 0.997 119 H CA 0.279 56.435 56.048 0.180 0.000 1.177 119 H CB 0.659 30.389 29.762 -0.054 0.000 1.471 119 H HN 0.420 nan 8.280 nan 0.000 0.538 120 G N 1.429 110.527 108.800 0.495 0.000 2.498 120 G HA2 -0.274 3.686 3.960 0.000 0.000 0.245 120 G HA3 -0.274 3.686 3.960 0.000 0.000 0.245 120 G C -0.230 174.994 174.900 0.539 0.000 1.204 120 G CA 0.147 45.591 45.100 0.574 0.000 0.933 120 G HN 0.518 nan 8.290 nan 0.000 0.574 121 V N -2.961 117.022 119.914 0.115 0.000 2.914 121 V HA 0.767 4.887 4.120 0.000 0.000 0.314 121 V C -1.409 174.232 176.094 -0.754 0.000 1.084 121 V CA -0.963 60.955 62.300 -0.637 0.000 0.963 121 V CB 1.754 32.855 31.823 -1.203 0.000 1.025 121 V HN 0.534 nan 8.190 nan 0.000 0.432 122 P HA 0.109 nan 4.420 nan 0.000 0.214 122 P C 1.099 178.078 177.300 -0.536 0.000 1.163 122 P CA 2.844 65.165 63.100 -1.300 0.000 0.883 122 P CB 0.109 31.145 31.700 -1.107 0.000 0.788 123 G N -2.309 106.253 108.800 -0.396 0.000 3.736 123 G HA2 -0.185 3.775 3.960 0.000 0.000 0.196 123 G HA3 -0.185 3.775 3.960 0.000 0.000 0.196 123 G C 1.167 175.909 174.900 -0.263 0.000 1.811 123 G CA 0.219 45.224 45.100 -0.158 0.000 1.175 123 G HN 0.162 nan 8.290 nan 0.000 0.429 124 K N -0.369 119.902 120.400 -0.215 0.000 2.218 124 K HA -0.064 4.256 4.320 0.000 0.000 0.205 124 K C 2.012 178.443 176.600 -0.283 0.000 1.046 124 K CA 1.986 58.150 56.287 -0.205 0.000 0.933 124 K CB -0.214 32.183 32.500 -0.170 0.000 0.728 124 K HN 0.521 nan 8.250 nan 0.000 0.454 125 Y N -0.008 119.989 120.300 -0.505 0.000 2.397 125 Y HA -0.008 4.542 4.550 0.000 0.000 0.292 125 Y C 1.736 177.273 175.900 -0.604 0.000 1.115 125 Y CA 0.285 58.056 58.100 -0.549 0.000 1.208 125 Y CB 0.090 38.115 38.460 -0.725 0.000 1.046 125 Y HN -0.106 nan 8.280 nan 0.000 0.552 126 L N 1.178 122.055 121.223 -0.576 0.000 2.056 126 L HA -0.128 4.212 4.340 0.000 0.000 0.207 126 L C 2.425 178.789 176.870 -0.845 0.000 1.078 126 L CA 2.247 56.610 54.840 -0.794 0.000 0.749 126 L CB -1.332 40.079 42.059 -1.080 0.000 0.901 126 L HN 0.468 nan 8.230 nan 0.000 0.433 127 Q N -0.553 118.753 119.800 -0.823 0.000 2.124 127 Q HA -0.242 4.098 4.340 0.000 0.000 0.202 127 Q C 2.455 178.254 176.000 -0.335 0.000 0.977 127 Q CA 1.952 57.461 55.803 -0.491 0.000 0.850 127 Q CB -0.240 28.381 28.738 -0.195 0.000 0.901 127 Q HN 0.466 nan 8.270 nan 0.000 0.429 128 R N -0.262 119.998 120.500 -0.400 0.000 2.093 128 R HA 0.005 4.345 4.340 0.000 0.000 0.224 128 R C 0.444 176.509 176.300 -0.392 0.000 1.101 128 R CA 0.087 55.985 56.100 -0.337 0.000 0.979 128 R CB 0.179 30.283 30.300 -0.326 0.000 0.877 128 R HN 0.074 nan 8.270 nan 0.000 0.441 129 R N 0.932 121.085 120.500 -0.579 0.000 2.747 129 R HA 0.034 4.374 4.340 0.000 0.000 0.278 129 R C 1.391 177.507 176.300 -0.306 0.000 1.153 129 R CA 0.528 56.339 56.100 -0.482 0.000 1.206 129 R CB -0.103 29.835 30.300 -0.603 0.000 1.161 129 R HN 0.400 nan 8.270 nan 0.000 0.589 130 L N -0.673 120.437 121.223 -0.188 0.000 3.678 130 L HA -0.532 3.808 4.340 0.000 0.000 0.054 130 L C 2.085 178.901 176.870 -0.089 0.000 4.327 130 L CA 2.158 56.927 54.840 -0.118 0.000 0.630 130 L CB -1.076 40.903 42.059 -0.134 0.000 3.502 130 L HN 0.752 nan 8.230 nan 0.000 0.905 131 Q N -0.064 119.675 119.800 -0.102 0.000 2.105 131 Q HA -0.303 4.037 4.340 0.000 0.000 0.217 131 Q C 1.581 177.539 176.000 -0.070 0.000 1.029 131 Q CA 3.938 59.698 55.803 -0.072 0.000 0.899 131 Q CB -0.391 28.290 28.738 -0.095 0.000 1.000 131 Q HN 0.653 nan 8.270 nan 0.000 0.414 132 V N 0.605 120.460 119.914 -0.099 0.000 2.913 132 V HA -0.177 3.943 4.120 0.000 0.000 0.260 132 V C 1.103 177.150 176.094 -0.078 0.000 1.098 132 V CA 1.889 64.134 62.300 -0.092 0.000 1.121 132 V CB -0.601 31.148 31.823 -0.124 0.000 0.714 132 V HN 0.417 nan 8.190 nan 0.000 0.487 133 N N -0.165 118.490 118.700 -0.074 0.000 2.322 133 N HA 0.278 5.018 4.740 0.000 0.000 0.194 133 N C 1.286 176.776 175.510 -0.033 0.000 1.126 133 N CA 0.642 53.660 53.050 -0.054 0.000 0.845 133 N CB 0.683 39.139 38.487 -0.051 0.000 0.976 133 N HN 0.468 nan 8.380 nan 0.000 0.475 134 G N 0.120 108.901 108.800 -0.032 0.000 2.159 134 G HA2 -0.269 3.691 3.960 0.000 0.000 0.256 134 G HA3 -0.269 3.691 3.960 0.000 0.000 0.256 134 G C 0.027 174.922 174.900 -0.007 0.000 0.977 134 G CA 0.223 45.312 45.100 -0.019 0.000 0.652 134 G HN 0.183 nan 8.290 nan 0.000 0.531 135 L N -1.000 120.219 121.223 -0.006 0.000 2.544 135 L HA 0.943 5.283 4.340 0.000 0.000 0.256 135 L C 0.782 177.666 176.870 0.023 0.000 1.097 135 L CA -0.953 53.895 54.840 0.013 0.000 0.812 135 L CB 1.200 43.274 42.059 0.025 0.000 1.440 135 L HN 0.410 nan 8.230 nan 0.000 0.496 136 R N 0.154 120.683 120.500 0.048 0.000 2.579 136 R HA 0.752 5.092 4.340 0.000 0.000 0.260 136 R C -2.194 174.162 176.300 0.093 0.000 1.103 136 R CA -0.574 55.567 56.100 0.068 0.000 0.942 136 R CB 1.484 31.810 30.300 0.043 0.000 1.251 136 R HN 0.684 nan 8.270 nan 0.000 0.450 137 A N 3.200 126.102 122.820 0.137 0.000 2.343 137 A HA 0.733 5.053 4.320 0.000 0.000 0.316 137 A C -1.078 176.563 177.584 0.095 0.000 1.104 137 A CA -0.691 51.422 52.037 0.128 0.000 0.768 137 A CB 1.888 21.015 19.000 0.210 0.000 1.213 137 A HN 0.424 nan 8.150 nan 0.000 0.456 138 V N 0.954 120.892 119.914 0.040 0.000 2.709 138 V HA 0.489 4.609 4.120 0.000 0.000 0.308 138 V C 0.480 176.565 176.094 -0.015 0.000 1.062 138 V CA -0.605 61.714 62.300 0.032 0.000 0.901 138 V CB 1.943 33.781 31.823 0.026 0.000 1.003 138 V HN 0.909 nan 8.190 nan 0.000 0.425 139 T N 2.905 117.461 114.554 0.004 0.000 2.751 139 T HA 0.173 4.523 4.350 0.000 0.000 0.290 139 T C -0.569 174.116 174.700 -0.024 0.000 0.919 139 T CA 0.134 62.214 62.100 -0.033 0.000 1.136 139 T CB -0.376 68.511 68.868 0.032 0.000 0.875 139 T HN 0.852 nan 8.240 nan 0.000 0.532 140 D N 3.518 123.890 120.400 -0.047 0.000 2.469 140 D HA 0.192 4.832 4.640 0.000 0.000 0.251 140 D C 1.184 177.467 176.300 -0.028 0.000 1.173 140 D CA -0.454 53.538 54.000 -0.012 0.000 0.882 140 D CB 1.445 42.249 40.800 0.006 0.000 1.129 140 D HN 0.417 nan 8.370 nan 0.000 0.549 141 T N 2.176 116.715 114.554 -0.025 0.000 2.987 141 T HA -0.219 4.131 4.350 0.000 0.000 0.269 141 T C 0.608 175.138 174.700 -0.284 0.000 1.158 141 T CA 1.733 63.772 62.100 -0.101 0.000 1.094 141 T CB -0.194 68.636 68.868 -0.064 0.000 0.818 141 T HN 0.528 nan 8.240 nan 0.000 0.574 142 H N -1.976 117.084 119.070 -0.016 0.000 3.540 142 H HA 0.400 4.956 4.556 0.000 0.000 0.259 142 H C 1.172 176.489 175.328 -0.017 0.000 1.197 142 H CA -0.067 55.972 56.048 -0.014 0.000 1.136 142 H CB 0.368 30.124 29.762 -0.009 0.000 1.605 142 H HN 0.308 nan 8.280 nan 0.000 0.657 143 G N 1.448 110.277 108.800 0.048 0.000 2.760 143 G HA2 -0.051 3.910 3.960 0.000 0.000 0.236 143 G HA3 -0.051 3.910 3.960 0.000 0.000 0.236 143 G C -1.479 173.425 174.900 0.008 0.000 1.243 143 G CA -0.707 44.402 45.100 0.015 0.000 0.850 143 G HN 0.098 nan 8.290 nan 0.000 0.595 144 P HA 0.107 nan 4.420 nan 0.000 0.224 144 P C 0.382 177.676 177.300 -0.010 0.000 1.157 144 P CA 0.819 63.920 63.100 0.002 0.000 0.799 144 P CB 0.337 32.039 31.700 0.004 0.000 0.809 145 I N -0.327 120.228 120.570 -0.026 0.000 2.436 145 I HA 0.239 4.409 4.170 0.000 0.000 0.289 145 I C -0.425 175.658 176.117 -0.057 0.000 1.010 145 I CA -1.299 59.978 61.300 -0.037 0.000 1.098 145 I CB 2.585 40.559 38.000 -0.043 0.000 1.266 145 I HN -0.402 nan 8.210 nan 0.000 0.434 146 V N 5.679 125.571 119.914 -0.037 0.000 2.407 146 V HA 0.391 4.511 4.120 0.000 0.000 0.278 146 V C 0.273 176.367 176.094 -0.000 0.000 1.037 146 V CA -0.669 61.616 62.300 -0.024 0.000 0.900 146 V CB 1.529 33.353 31.823 0.001 0.000 0.983 146 V HN 0.403 nan 8.190 nan 0.000 0.459 147 I N 4.788 125.358 120.570 0.000 0.000 2.365 147 I HA 0.471 4.641 4.170 0.000 0.000 0.291 147 I C 0.231 176.450 176.117 0.169 0.000 1.004 147 I CA 0.011 61.373 61.300 0.103 0.000 1.311 147 I CB 1.013 39.055 38.000 0.071 0.000 1.401 147 I HN 0.790 nan 8.210 nan 0.000 0.491 148 Q N 5.830 125.780 119.800 0.250 0.000 2.451 148 Q HA 0.586 4.926 4.340 0.000 0.000 0.281 148 Q C -1.482 174.769 176.000 0.419 0.000 1.099 148 Q CA -0.870 55.090 55.803 0.262 0.000 0.806 148 Q CB 3.128 32.019 28.738 0.256 0.000 1.419 148 Q HN 0.580 nan 8.270 nan 0.000 0.427 149 Y N -1.639 118.885 120.300 0.374 0.000 2.570 149 Y HA 0.717 5.267 4.550 0.000 0.000 0.345 149 Y C -1.296 174.763 175.900 0.264 0.000 1.014 149 Y CA -1.562 56.725 58.100 0.311 0.000 1.063 149 Y CB 1.124 39.681 38.460 0.162 0.000 1.272 149 Y HN 0.562 nan 8.280 nan 0.000 0.477 150 F N 3.057 123.041 119.950 0.056 0.000 2.371 150 F HA 0.442 4.969 4.527 0.000 0.000 0.363 150 F C 1.115 176.916 175.800 0.002 0.000 1.122 150 F CA 0.655 58.375 58.000 -0.465 0.000 1.129 150 F CB 0.933 39.552 39.000 -0.635 0.000 1.173 150 F HN 0.951 nan 8.300 nan 0.000 0.489 151 S N 2.974 118.417 115.700 -0.429 0.000 1.620 151 S HA -0.177 4.293 4.470 0.000 0.000 0.239 151 S C -0.328 174.276 174.600 0.007 0.000 0.823 151 S CA 1.304 59.267 58.200 -0.395 0.000 1.359 151 S CB -1.672 61.063 63.200 -0.775 0.000 1.678 151 S HN 1.939 nan 8.310 nan 0.000 0.521 152 V N -0.280 119.690 119.914 0.092 0.000 2.851 152 V HA 0.856 4.976 4.120 0.000 0.000 0.307 152 V C 0.872 176.603 176.094 -0.606 0.000 1.129 152 V CA -0.105 62.096 62.300 -0.166 0.000 0.932 152 V CB 1.716 33.396 31.823 -0.239 0.000 1.024 152 V HN 0.135 nan 8.190 nan 0.000 0.426 153 K N 2.575 122.448 120.400 -0.879 0.000 2.107 153 K HA -0.149 4.171 4.320 0.000 0.000 0.211 153 K C 1.501 177.793 176.600 -0.514 0.000 1.049 153 K CA 2.386 58.061 56.287 -1.019 0.000 0.927 153 K CB -0.349 31.878 32.500 -0.456 0.000 0.714 153 K HN 0.958 nan 8.250 nan 0.000 0.452 154 E N 0.288 120.309 120.200 -0.298 0.000 2.444 154 E HA 0.080 4.431 4.350 0.000 0.000 0.191 154 E C 0.107 176.696 176.600 -0.018 0.000 1.041 154 E CA -0.090 56.239 56.400 -0.119 0.000 0.883 154 E CB -0.107 29.547 29.700 -0.077 0.000 1.024 154 E HN 0.040 nan 8.360 nan 0.000 0.470 155 S N 1.098 116.766 115.700 -0.054 0.000 2.573 155 S HA 0.048 4.518 4.470 0.000 0.000 0.277 155 S C 0.507 175.238 174.600 0.218 0.000 1.346 155 S CA -0.444 57.790 58.200 0.057 0.000 1.034 155 S CB 0.282 63.514 63.200 0.052 0.000 0.879 155 S HN 0.551 nan 8.310 nan 0.000 0.528 156 W N 3.493 124.907 121.300 0.191 0.000 3.292 156 W HA 0.447 5.107 4.660 0.000 0.000 0.263 156 W C -0.414 176.250 176.519 0.241 0.000 1.318 156 W CA -0.627 56.851 57.345 0.221 0.000 1.663 156 W CB -0.375 29.226 29.460 0.235 0.000 1.114 156 W HN 0.291 nan 8.180 nan 0.000 0.706 157 I N 2.525 122.984 120.570 -0.185 0.000 2.359 157 I HA 0.349 4.519 4.170 0.000 0.000 0.284 157 I C 0.156 176.381 176.117 0.181 0.000 1.018 157 I CA -0.657 60.584 61.300 -0.098 0.000 1.173 157 I CB 0.771 38.574 38.000 -0.329 0.000 1.326 157 I HN -0.091 nan 8.210 nan 0.000 0.462 158 R N 3.953 124.560 120.500 0.180 0.000 2.902 158 R HA 0.631 4.971 4.340 0.000 0.000 0.258 158 R C -0.886 175.630 176.300 0.360 0.000 1.071 158 R CA -0.985 55.239 56.100 0.207 0.000 1.024 158 R CB 2.048 32.208 30.300 -0.233 0.000 1.184 158 R HN 0.517 nan 8.270 nan 0.000 0.492 159 H N 1.020 120.242 119.070 0.253 0.000 3.079 159 H HA 0.347 4.903 4.556 0.000 0.000 0.356 159 H C -1.793 173.650 175.328 0.193 0.000 1.221 159 H CA -0.633 55.506 56.048 0.152 0.000 1.185 159 H CB 1.486 31.115 29.762 -0.222 0.000 1.882 159 H HN 0.423 nan 8.280 nan 0.000 0.543 160 L N 1.403 122.419 121.223 -0.344 0.000 2.303 160 L HA 0.762 5.102 4.340 0.000 0.000 0.256 160 L C -1.083 175.580 176.870 -0.344 0.000 1.034 160 L CA -0.857 53.874 54.840 -0.181 0.000 0.832 160 L CB 2.095 44.166 42.059 0.021 0.000 1.403 160 L HN 0.759 nan 8.230 nan 0.000 0.419 161 K N 0.249 120.577 120.400 -0.121 0.000 2.642 161 K HA 0.659 4.979 4.320 0.000 0.000 0.290 161 K C -1.776 174.804 176.600 -0.035 0.000 1.006 161 K CA -0.987 55.255 56.287 -0.075 0.000 0.869 161 K CB 1.231 33.731 32.500 -0.001 0.000 1.499 161 K HN 0.677 nan 8.250 nan 0.000 0.403 162 L N 1.606 122.814 121.223 -0.024 0.000 2.439 162 L HA 0.227 4.567 4.340 0.000 0.000 0.261 162 L C 1.893 178.757 176.870 -0.009 0.000 1.153 162 L CA -0.810 54.021 54.840 -0.015 0.000 0.808 162 L CB 1.108 43.161 42.059 -0.010 0.000 1.126 162 L HN 0.666 nan 8.230 nan 0.000 0.460 163 V N -0.887 119.023 119.914 -0.007 0.000 2.380 163 V HA -0.251 3.869 4.120 0.000 0.000 0.251 163 V C 1.666 177.759 176.094 -0.002 0.000 1.063 163 V CA 2.093 64.391 62.300 -0.004 0.000 1.055 163 V CB -1.195 30.628 31.823 -0.001 0.000 0.657 163 V HN 0.968 nan 8.190 nan 0.000 0.455 164 E N 0.288 120.487 120.200 -0.002 0.000 2.400 164 E HA 0.119 4.469 4.350 0.000 0.000 0.195 164 E C 0.801 177.398 176.600 -0.005 0.000 1.012 164 E CA 0.035 56.434 56.400 -0.002 0.000 0.875 164 E CB -0.168 29.532 29.700 -0.000 0.000 0.859 164 E HN 0.760 nan 8.360 nan 0.000 0.498 165 E N 2.016 122.212 120.200 -0.007 0.000 2.391 165 E HA 0.137 4.487 4.350 0.000 0.000 0.255 165 E C -2.262 174.333 176.600 -0.009 0.000 1.187 165 E CA -1.847 54.547 56.400 -0.010 0.000 0.941 165 E CB 0.072 29.766 29.700 -0.011 0.000 1.010 165 E HN 0.018 nan 8.360 nan 0.000 0.458 166 P HA 0.141 nan 4.420 nan 0.000 0.296 166 P C -1.143 176.145 177.300 -0.020 0.000 1.306 166 P CA -0.470 62.619 63.100 -0.017 0.000 0.818 166 P CB 1.270 32.956 31.700 -0.024 0.000 0.969 167 S N 2.513 118.207 115.700 -0.011 0.000 2.552 167 S HA 0.094 4.564 4.470 0.000 0.000 0.289 167 S C 0.806 175.397 174.600 -0.016 0.000 1.304 167 S CA -0.234 57.966 58.200 -0.000 0.000 1.063 167 S CB -0.196 63.022 63.200 0.030 0.000 0.848 167 S HN 0.323 nan 8.310 nan 0.000 0.499 168 L N 3.638 124.832 121.223 -0.049 0.000 2.474 168 L HA 0.245 4.585 4.340 0.000 0.000 0.259 168 L C -2.016 174.944 176.870 0.149 0.000 1.232 168 L CA -1.844 52.988 54.840 -0.014 0.000 0.821 168 L CB -0.035 41.933 42.059 -0.152 0.000 1.108 168 L HN 0.363 nan 8.230 nan 0.000 0.495 169 P HA 0.136 nan 4.420 nan 0.000 0.276 169 P C 0.372 177.666 177.300 -0.010 0.000 1.243 169 P CA 0.339 63.324 63.100 -0.192 0.000 0.768 169 P CB 1.012 32.291 31.700 -0.700 0.000 0.856 170 G N 1.682 110.456 108.800 -0.043 0.000 2.184 170 G HA2 -0.263 3.697 3.960 0.000 0.000 0.264 170 G HA3 -0.263 3.697 3.960 0.000 0.000 0.264 170 G C -0.147 174.592 174.900 -0.269 0.000 0.975 170 G CA -0.343 44.686 45.100 -0.119 0.000 0.642 170 G HN 0.389 nan 8.290 nan 0.000 0.536 171 F N 0.840 120.797 119.950 0.012 0.000 2.432 171 F HA 0.699 5.226 4.527 0.000 0.000 0.329 171 F C 0.500 176.184 175.800 -0.193 0.000 1.076 171 F CA -0.681 57.287 58.000 -0.054 0.000 1.018 171 F CB 1.460 40.458 39.000 -0.004 0.000 1.201 171 F HN -0.074 nan 8.300 nan 0.000 0.489 172 E N 1.264 121.351 120.200 -0.188 0.000 2.274 172 E HA 0.171 4.521 4.350 0.000 0.000 0.269 172 E C -1.763 174.586 176.600 -0.418 0.000 0.891 172 E CA -0.844 55.304 56.400 -0.421 0.000 0.784 172 E CB 1.983 31.173 29.700 -0.850 0.000 1.225 172 E HN 0.458 nan 8.360 nan 0.000 0.412 173 D N 2.726 123.039 120.400 -0.146 0.000 2.417 173 D HA 0.040 4.680 4.640 0.000 0.000 0.250 173 D C 0.836 177.156 176.300 0.033 0.000 1.166 173 D CA 0.114 54.094 54.000 -0.034 0.000 0.881 173 D CB 1.303 42.100 40.800 -0.005 0.000 1.164 173 D HN 0.325 nan 8.370 nan 0.000 0.467 174 L N 2.228 123.523 121.223 0.121 0.000 2.208 174 L HA 0.232 4.572 4.340 0.000 0.000 0.196 174 L C 0.220 177.167 176.870 0.127 0.000 1.130 174 L CA 0.677 55.660 54.840 0.237 0.000 0.791 174 L CB 0.088 42.343 42.059 0.326 0.000 0.969 174 L HN 0.398 nan 8.230 nan 0.000 0.468 175 L N -3.087 118.177 121.223 0.069 0.000 2.485 175 L HA 0.531 4.871 4.340 0.000 0.000 0.245 175 L C -0.769 176.051 176.870 -0.082 0.000 1.137 175 L CA -0.908 53.923 54.840 -0.014 0.000 0.954 175 L CB 1.338 43.379 42.059 -0.031 0.000 1.560 175 L HN -0.139 nan 8.230 nan 0.000 0.403 176 R N 0.460 120.891 120.500 -0.114 0.000 2.561 176 R HA 0.883 5.223 4.340 0.000 0.000 0.297 176 R C -1.244 174.958 176.300 -0.162 0.000 0.969 176 R CA -0.528 55.498 56.100 -0.123 0.000 0.879 176 R CB 2.134 32.379 30.300 -0.093 0.000 1.178 176 R HN 0.788 nan 8.270 nan 0.000 0.445 177 I N -1.872 118.591 120.570 -0.178 0.000 3.466 177 I HA 0.654 4.824 4.170 0.000 0.000 0.311 177 I C -0.787 175.277 176.117 -0.089 0.000 1.155 177 I CA -1.311 59.887 61.300 -0.170 0.000 0.959 177 I CB 1.984 39.797 38.000 -0.313 0.000 1.332 177 I HN 0.375 nan 8.210 nan 0.000 0.483 178 R N 0.647 121.112 120.500 -0.059 0.000 2.771 178 R HA 0.819 5.160 4.340 0.000 0.000 0.274 178 R C -2.131 174.171 176.300 0.003 0.000 0.987 178 R CA -0.672 55.418 56.100 -0.016 0.000 0.908 178 R CB 2.614 32.914 30.300 -0.000 0.000 1.213 178 R HN 0.597 nan 8.270 nan 0.000 0.468 179 V N 3.486 123.413 119.914 0.022 0.000 2.417 179 V HA 0.398 4.519 4.120 0.000 0.000 0.291 179 V C -0.346 175.769 176.094 0.034 0.000 1.024 179 V CA -0.455 61.870 62.300 0.042 0.000 0.861 179 V CB 1.434 33.290 31.823 0.055 0.000 0.985 179 V HN 0.898 nan 8.190 nan 0.000 0.436 180 E N 5.478 125.699 120.200 0.035 0.000 2.446 180 E HA 0.643 4.993 4.350 0.000 0.000 0.276 180 E C -3.146 173.468 176.600 0.023 0.000 0.969 180 E CA -2.557 53.858 56.400 0.025 0.000 0.800 180 E CB 2.579 32.291 29.700 0.021 0.000 1.341 180 E HN 0.322 nan 8.360 nan 0.000 0.460 181 P HA 0.112 nan 4.420 nan 0.000 0.271 181 P C -0.637 176.669 177.300 0.011 0.000 1.216 181 P CA -0.228 62.879 63.100 0.011 0.000 0.776 181 P CB 0.356 32.060 31.700 0.007 0.000 0.881 182 N N 1.295 120.000 118.700 0.009 0.000 2.920 182 N HA 0.076 4.817 4.740 0.000 0.000 0.310 182 N C 0.307 175.819 175.510 0.003 0.000 1.384 182 N CA 0.266 53.321 53.050 0.009 0.000 1.083 182 N CB -0.574 37.917 38.487 0.007 0.000 1.389 182 N HN 0.130 nan 8.380 nan 0.000 0.521 183 T N -1.951 112.605 114.554 0.003 0.000 3.040 183 T HA 0.373 4.723 4.350 0.000 0.000 0.266 183 T C -0.485 174.215 174.700 0.001 0.000 1.005 183 T CA 0.096 62.196 62.100 0.000 0.000 0.906 183 T CB 0.142 69.010 68.868 -0.000 0.000 1.082 183 T HN 0.166 nan 8.240 nan 0.000 0.531 184 S N 1.021 116.723 115.700 0.003 0.000 2.588 184 S HA 0.588 5.058 4.470 0.000 0.000 0.269 184 S C -2.823 171.780 174.600 0.004 0.000 1.157 184 S CA -0.865 57.337 58.200 0.003 0.000 0.824 184 S CB 1.674 64.876 63.200 0.003 0.000 1.126 184 S HN 0.043 nan 8.310 nan 0.000 0.464 185 P HA 0.248 nan 4.420 nan 0.000 0.272 185 P C -0.956 176.348 177.300 0.007 0.000 1.230 185 P CA -0.677 62.425 63.100 0.005 0.000 0.788 185 P CB 0.339 32.041 31.700 0.004 0.000 0.949 186 L N 1.830 123.058 121.223 0.008 0.000 2.455 186 L HA 0.232 4.572 4.340 0.000 0.000 0.272 186 L C 0.146 177.022 176.870 0.010 0.000 1.174 186 L CA -0.477 54.369 54.840 0.010 0.000 0.869 186 L CB -0.607 41.459 42.059 0.012 0.000 1.130 186 L HN 0.441 nan 8.230 nan 0.000 0.474 187 A N 4.576 127.402 122.820 0.010 0.000 2.797 187 A HA 0.569 4.889 4.320 0.000 0.000 0.296 187 A C 0.895 178.485 177.584 0.010 0.000 1.580 187 A CA 0.621 52.664 52.037 0.009 0.000 1.277 187 A CB -1.084 17.921 19.000 0.009 0.000 1.101 187 A HN 1.404 nan 8.150 nan 0.000 0.562 188 G N 1.827 110.632 108.800 0.009 0.000 2.460 188 G HA2 0.070 4.030 3.960 0.000 0.000 0.207 188 G HA3 0.070 4.030 3.960 0.000 0.000 0.207 188 G C 0.120 175.026 174.900 0.010 0.000 1.170 188 G CA 0.556 45.662 45.100 0.010 0.000 1.151 188 G HN 1.582 nan 8.290 nan 0.000 0.575 189 K N -0.612 119.795 120.400 0.012 0.000 2.353 189 K HA 0.159 4.479 4.320 0.000 0.000 0.168 189 K C 1.251 177.859 176.600 0.013 0.000 1.921 189 K CA 1.134 57.428 56.287 0.011 0.000 1.081 189 K CB -0.576 31.929 32.500 0.009 0.000 1.821 189 K HN 0.518 nan 8.250 nan 0.000 0.527 190 D N 1.973 122.382 120.400 0.015 0.000 2.157 190 D HA -0.233 4.407 4.640 0.000 0.000 0.191 190 D C -0.062 176.249 176.300 0.019 0.000 1.004 190 D CA 1.408 55.418 54.000 0.017 0.000 0.854 190 D CB -0.381 40.431 40.800 0.020 0.000 0.936 190 D HN 0.409 nan 8.370 nan 0.000 0.446 191 E N 1.218 121.430 120.200 0.020 0.000 2.392 191 E HA 0.274 4.624 4.350 0.000 0.000 0.264 191 E C -0.128 176.486 176.600 0.023 0.000 1.024 191 E CA 0.325 56.738 56.400 0.021 0.000 0.903 191 E CB 1.323 31.035 29.700 0.020 0.000 0.963 191 E HN 0.202 nan 8.360 nan 0.000 0.432 192 K N 1.568 121.985 120.400 0.028 0.000 2.502 192 K HA 0.280 4.601 4.320 0.000 0.000 0.257 192 K C -0.989 175.639 176.600 0.047 0.000 0.938 192 K CA -0.893 55.413 56.287 0.033 0.000 0.819 192 K CB 1.132 33.652 32.500 0.032 0.000 1.333 192 K HN 0.258 nan 8.250 nan 0.000 0.434 193 I N 2.713 123.307 120.570 0.040 0.000 2.662 193 I HA 0.069 4.239 4.170 0.000 0.000 0.285 193 I C 0.117 176.269 176.117 0.057 0.000 1.161 193 I CA 0.141 61.469 61.300 0.048 0.000 1.415 193 I CB -0.367 37.648 38.000 0.024 0.000 1.385 193 I HN 0.329 nan 8.210 nan 0.000 0.552 194 F N 6.999 126.880 119.950 -0.114 0.000 2.504 194 F HA 0.338 4.865 4.527 0.000 0.000 0.369 194 F C 0.623 176.260 175.800 -0.272 0.000 1.082 194 F CA -0.205 57.658 58.000 -0.228 0.000 1.216 194 F CB 0.195 38.978 39.000 -0.362 0.000 1.108 194 F HN 0.407 nan 8.300 nan 0.000 0.554 195 R N 6.943 126.961 120.500 -0.803 0.000 2.272 195 R HA 0.152 4.492 4.340 0.000 0.000 0.323 195 R C 0.278 176.013 176.300 -0.941 0.000 1.002 195 R CA -0.561 55.202 56.100 -0.563 0.000 0.900 195 R CB 0.288 30.430 30.300 -0.262 0.000 1.151 195 R HN 0.705 nan 8.270 nan 0.000 0.507 196 F N 1.889 121.376 119.950 -0.771 0.000 2.457 196 F HA -0.176 4.352 4.527 0.000 0.000 0.294 196 F C 1.755 177.528 175.800 -0.044 0.000 1.078 196 F CA 1.387 59.140 58.000 -0.412 0.000 1.484 196 F CB -0.633 38.232 39.000 -0.224 0.000 1.115 196 F HN 0.839 nan 8.300 nan 0.000 0.603 197 G N 0.010 108.804 108.800 -0.010 0.000 2.881 197 G HA2 -0.201 3.759 3.960 0.000 0.000 0.681 197 G HA3 -0.201 3.759 3.960 0.000 0.000 0.681 197 G C -0.232 174.711 174.900 0.070 0.000 1.567 197 G CA -0.416 44.720 45.100 0.060 0.000 1.013 197 G HN 0.251 nan 8.290 nan 0.000 0.580 198 S N 0.112 115.836 115.700 0.040 0.000 2.578 198 S HA 0.642 5.112 4.470 0.000 0.000 0.283 198 S C 0.805 175.428 174.600 0.038 0.000 1.195 198 S CA 0.601 58.751 58.200 -0.084 0.000 1.050 198 S CB 0.898 63.982 63.200 -0.194 0.000 1.012 198 S HN 1.255 nan 8.310 nan 0.000 0.511 199 H N -1.195 117.910 119.070 0.059 0.000 3.641 199 H HA -0.139 4.417 4.556 0.000 0.000 0.193 199 H C -0.134 175.378 175.328 0.307 0.000 1.013 199 H CA 1.007 57.151 56.048 0.160 0.000 1.212 199 H CB -0.687 29.154 29.762 0.131 0.000 1.089 199 H HN 0.194 nan 8.280 nan 0.000 0.339 200 K N 0.052 120.635 120.400 0.305 0.000 2.102 200 K HA 0.404 4.724 4.320 0.000 0.000 0.244 200 K C -0.531 176.217 176.600 0.246 0.000 1.021 200 K CA -0.070 56.409 56.287 0.319 0.000 0.913 200 K CB 0.522 33.146 32.500 0.208 0.000 1.062 200 K HN 0.150 nan 8.250 nan 0.000 0.485 201 W N 0.291 121.582 121.300 -0.016 0.000 3.107 201 W HA 0.365 5.025 4.660 0.000 0.000 0.331 201 W C -1.233 175.172 176.519 -0.190 0.000 1.204 201 W CA -0.281 57.093 57.345 0.048 0.000 1.184 201 W CB 0.952 30.544 29.460 0.220 0.000 1.421 201 W HN 0.298 nan 8.180 nan 0.000 0.544 202 Y N 1.531 122.084 120.300 0.420 0.000 2.333 202 Y HA 0.665 5.215 4.550 0.000 0.000 0.324 202 Y C 0.549 176.687 175.900 0.396 0.000 1.033 202 Y CA -0.924 57.389 58.100 0.355 0.000 1.224 202 Y CB 1.671 40.284 38.460 0.254 0.000 1.120 202 Y HN 0.491 nan 8.280 nan 0.000 0.457 203 G N 0.000 109.098 108.800 0.497 0.000 5.446 203 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 203 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 203 G CA 0.000 45.350 45.100 0.416 0.000 0.502 203 G HN 0.000 nan 8.290 nan 0.000 0.925