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 2zf4_1_A DATA FIRST_RESID 5 DATA SEQUENCE EPPLLPARWS SAYVSYWSPM LPDDQLTSGY CWFDYERDIC RIDGLFNPWS DATA SEQUENCE ERDTGYRLWM SEVGNAASGR TWKQKVAYGR ERTALGEQLC ERPLDDETGP DATA SEQUENCE FAELFLPRDV LRRLGARHIG RRVVLGREAD GWRYQRPGKG PSTLYLDAAS DATA SEQUENCE GTPLRMVTGD EASRASLRDF PNVSEAEIPD AVFAAKR 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.537 176.600 -0.105 0.000 1.382 5 E CA 0.000 56.415 56.400 0.025 0.000 0.976 5 E CB 0.000 29.685 29.700 -0.025 0.000 0.812 6 P HA 0.341 nan 4.420 nan 0.000 0.274 6 P C -2.526 174.415 177.300 -0.599 0.000 1.237 6 P CA -1.020 61.483 63.100 -0.995 0.000 0.793 6 P CB 0.005 31.036 31.700 -1.115 0.000 0.977 7 P HA 0.236 nan 4.420 nan 0.000 0.278 7 P C -0.535 176.552 177.300 -0.354 0.000 1.266 7 P CA -0.398 62.489 63.100 -0.356 0.000 0.807 7 P CB 0.857 32.401 31.700 -0.260 0.000 1.094 8 L N 0.239 121.311 121.223 -0.253 0.000 2.418 8 L HA 0.184 4.524 4.340 -0.000 0.000 0.265 8 L C 0.978 177.699 176.870 -0.247 0.000 1.143 8 L CA -0.967 53.722 54.840 -0.252 0.000 0.809 8 L CB -0.027 41.920 42.059 -0.188 0.000 1.124 8 L HN 0.216 nan 8.230 nan 0.000 0.456 9 L N 2.782 123.829 121.223 -0.292 0.000 2.474 9 L HA 0.192 4.532 4.340 -0.000 0.000 0.259 9 L C -1.930 174.885 176.870 -0.092 0.000 1.232 9 L CA -1.157 53.535 54.840 -0.247 0.000 0.821 9 L CB -0.742 41.145 42.059 -0.288 0.000 1.108 9 L HN 0.356 nan 8.230 nan 0.000 0.495 10 P HA 0.035 nan 4.420 nan 0.000 0.267 10 P C -0.199 177.303 177.300 0.338 0.000 1.200 10 P CA 0.055 63.232 63.100 0.129 0.000 0.772 10 P CB 0.431 32.214 31.700 0.140 0.000 0.855 11 A N 3.569 126.549 122.820 0.266 0.000 2.024 11 A HA -0.149 4.171 4.320 -0.000 0.000 0.220 11 A C 0.928 178.758 177.584 0.410 0.000 1.164 11 A CA 1.380 53.612 52.037 0.326 0.000 0.643 11 A CB -0.559 18.553 19.000 0.186 0.000 0.806 11 A HN 0.681 nan 8.150 nan 0.000 0.451 12 R N -1.174 119.538 120.500 0.353 0.000 2.566 12 R HA 0.479 4.819 4.340 -0.000 0.000 0.271 12 R C -1.626 174.900 176.300 0.376 0.000 1.071 12 R CA -0.722 55.538 56.100 0.267 0.000 0.915 12 R CB 0.708 31.117 30.300 0.183 0.000 1.228 12 R HN 0.658 nan 8.270 nan 0.000 0.449 13 W N 0.979 122.346 121.300 0.113 0.000 3.296 13 W HA 0.598 5.258 4.660 0.000 0.000 0.314 13 W C -1.848 174.742 176.519 0.118 0.000 1.238 13 W CA -0.943 56.455 57.345 0.088 0.000 1.193 13 W CB 1.229 30.700 29.460 0.018 0.000 1.383 13 W HN 0.841 nan 8.180 nan 0.000 0.545 14 S N 1.389 117.172 115.700 0.138 0.000 2.564 14 S HA 0.813 5.282 4.470 -0.000 0.000 0.274 14 S C -1.353 173.167 174.600 -0.134 0.000 1.124 14 S CA -0.568 57.550 58.200 -0.137 0.000 0.869 14 S CB 2.226 65.395 63.200 -0.052 0.000 1.105 14 S HN 1.015 nan 8.310 nan 0.000 0.472 15 S N 0.390 115.729 115.700 -0.602 0.000 2.565 15 S HA 0.689 5.159 4.470 -0.000 0.000 0.274 15 S C -0.627 173.322 174.600 -1.085 0.000 1.144 15 S CA -0.231 57.675 58.200 -0.490 0.000 0.849 15 S CB 1.007 64.287 63.200 0.133 0.000 1.103 15 S HN 1.856 nan 8.310 nan 0.000 0.455 16 A N 2.135 124.619 122.820 -0.559 0.000 2.425 16 A HA 0.631 4.951 4.320 -0.000 0.000 0.242 16 A C -0.620 176.969 177.584 0.009 0.000 1.077 16 A CA 0.126 52.022 52.037 -0.236 0.000 0.781 16 A CB -0.276 18.736 19.000 0.020 0.000 1.020 16 A HN 1.428 nan 8.150 nan 0.000 0.494 17 Y N -0.916 119.365 120.300 -0.031 0.000 2.545 17 Y HA 0.707 5.256 4.550 -0.001 0.000 0.348 17 Y C -1.000 174.864 175.900 -0.059 0.000 1.002 17 Y CA -1.571 56.504 58.100 -0.042 0.000 1.039 17 Y CB 1.134 39.609 38.460 0.024 0.000 1.271 17 Y HN 0.383 nan 8.280 nan 0.000 0.467 18 V N 2.537 122.447 119.914 -0.007 0.000 2.540 18 V HA 0.603 4.723 4.120 -0.000 0.000 0.302 18 V C -0.630 175.570 176.094 0.178 0.000 1.035 18 V CA -0.606 61.707 62.300 0.022 0.000 0.873 18 V CB 1.463 33.298 31.823 0.019 0.000 0.992 18 V HN 0.877 nan 8.190 nan 0.000 0.428 19 S N 3.987 119.819 115.700 0.221 0.000 2.502 19 S HA 0.906 5.376 4.470 -0.000 0.000 0.304 19 S C -1.120 173.578 174.600 0.163 0.000 1.097 19 S CA -0.396 57.862 58.200 0.097 0.000 1.045 19 S CB 0.999 64.270 63.200 0.120 0.000 1.019 19 S HN 0.816 nan 8.310 nan 0.000 0.481 20 Y N 1.297 121.457 120.300 -0.233 0.000 2.982 20 Y HA 0.851 5.400 4.550 -0.001 0.000 0.312 20 Y C -2.147 173.488 175.900 -0.441 0.000 1.601 20 Y CA -1.789 56.224 58.100 -0.146 0.000 1.092 20 Y CB 0.397 38.847 38.460 -0.016 0.000 1.918 20 Y HN 0.571 nan 8.280 nan 0.000 0.425 21 W N 0.081 121.456 121.300 0.125 0.000 3.033 21 W HA 0.705 5.365 4.660 -0.001 0.000 0.336 21 W C -0.857 175.706 176.519 0.073 0.000 1.173 21 W CA -0.826 56.530 57.345 0.018 0.000 1.185 21 W CB 2.401 31.883 29.460 0.037 0.000 1.425 21 W HN 0.550 nan 8.180 nan 0.000 0.536 22 S N 3.657 119.503 115.700 0.244 0.000 2.605 22 S HA 0.589 5.059 4.470 -0.000 0.000 0.308 22 S C -2.503 172.197 174.600 0.166 0.000 1.113 22 S CA -1.754 56.550 58.200 0.174 0.000 1.049 22 S CB 0.909 64.161 63.200 0.087 0.000 1.001 22 S HN 0.148 nan 8.310 nan 0.000 0.480 23 P HA 0.186 nan 4.420 nan 0.000 0.274 23 P C -0.533 176.860 177.300 0.154 0.000 1.246 23 P CA -0.594 62.577 63.100 0.119 0.000 0.795 23 P CB 0.430 32.173 31.700 0.071 0.000 1.006 24 M N 1.675 121.361 119.600 0.143 0.000 2.220 24 M HA 0.165 4.644 4.480 -0.000 0.000 0.343 24 M C -0.059 176.280 176.300 0.065 0.000 1.470 24 M CA -0.307 55.076 55.300 0.139 0.000 1.161 24 M CB -0.883 31.794 32.600 0.129 0.000 1.737 24 M HN 0.224 nan 8.290 nan 0.000 0.464 25 L N 6.725 127.963 121.223 0.025 0.000 2.416 25 L HA 0.392 4.732 4.340 -0.000 0.000 0.262 25 L C -1.134 175.724 176.870 -0.021 0.000 1.093 25 L CA -1.862 52.968 54.840 -0.016 0.000 0.801 25 L CB 0.047 42.069 42.059 -0.061 0.000 1.191 25 L HN 0.386 nan 8.230 nan 0.000 0.459 26 P HA -0.194 nan 4.420 nan 0.000 0.217 26 P C 0.464 177.754 177.300 -0.016 0.000 1.158 26 P CA 1.482 64.573 63.100 -0.015 0.000 0.887 26 P CB 0.253 31.942 31.700 -0.019 0.000 0.792 27 D N -1.455 118.920 120.400 -0.041 0.000 2.349 27 D HA -0.016 4.624 4.640 -0.000 0.000 0.224 27 D C -0.036 176.239 176.300 -0.042 0.000 1.029 27 D CA 0.596 54.571 54.000 -0.041 0.000 0.879 27 D CB -0.417 40.343 40.800 -0.066 0.000 0.906 27 D HN 0.212 nan 8.370 nan 0.000 0.528 28 D N 1.731 122.098 120.400 -0.055 0.000 2.424 28 D HA 0.072 4.712 4.640 -0.000 0.000 0.244 28 D C 0.630 176.993 176.300 0.104 0.000 1.134 28 D CA 0.344 54.325 54.000 -0.032 0.000 0.881 28 D CB 0.851 41.648 40.800 -0.005 0.000 1.191 28 D HN -0.095 nan 8.370 nan 0.000 0.445 29 Q N 1.073 120.988 119.800 0.192 0.000 2.266 29 Q HA 0.441 4.781 4.340 -0.000 0.000 0.261 29 Q C -0.594 175.558 176.000 0.254 0.000 0.985 29 Q CA -1.001 54.921 55.803 0.198 0.000 0.873 29 Q CB 2.341 31.194 28.738 0.190 0.000 1.306 29 Q HN 0.321 nan 8.270 nan 0.000 0.447 30 L N 2.138 123.461 121.223 0.167 0.000 2.265 30 L HA 0.511 4.850 4.340 -0.000 0.000 0.289 30 L C -0.433 176.498 176.870 0.101 0.000 1.033 30 L CA 0.201 55.124 54.840 0.138 0.000 0.814 30 L CB 1.070 43.154 42.059 0.041 0.000 1.203 30 L HN 0.746 nan 8.230 nan 0.000 0.423 31 T N 1.054 115.676 114.554 0.113 0.000 2.907 31 T HA 0.937 5.287 4.350 -0.000 0.000 0.290 31 T C -0.343 174.351 174.700 -0.011 0.000 1.066 31 T CA -0.235 61.909 62.100 0.073 0.000 1.012 31 T CB 1.673 70.614 68.868 0.122 0.000 1.184 31 T HN 0.745 nan 8.240 nan 0.000 0.522 32 S N -0.970 114.663 115.700 -0.111 0.000 2.638 32 S HA 1.004 5.474 4.470 -0.000 0.000 0.274 32 S C -0.105 174.212 174.600 -0.470 0.000 1.157 32 S CA -0.313 57.676 58.200 -0.351 0.000 0.826 32 S CB 1.527 64.603 63.200 -0.207 0.000 1.139 32 S HN 1.840 nan 8.310 nan 0.000 0.474 33 G N -0.362 107.951 108.800 -0.812 0.000 2.364 33 G HA2 0.497 4.457 3.960 -0.000 0.000 0.286 33 G HA3 0.497 4.457 3.960 -0.000 0.000 0.286 33 G C -2.498 172.229 174.900 -0.289 0.000 1.241 33 G CA -0.532 44.303 45.100 -0.442 0.000 0.887 33 G HN 0.941 nan 8.290 nan 0.000 0.484 34 Y N -0.616 119.669 120.300 -0.025 0.000 2.562 34 Y HA 0.577 5.126 4.550 -0.001 0.000 0.345 34 Y C -0.044 175.815 175.900 -0.069 0.000 1.045 34 Y CA -0.604 57.432 58.100 -0.107 0.000 1.028 34 Y CB 2.230 40.473 38.460 -0.363 0.000 1.297 34 Y HN 1.169 nan 8.280 nan 0.000 0.463 35 C N 2.000 120.997 119.300 -0.505 0.000 2.888 35 C HA 0.714 5.174 4.460 -0.000 0.000 0.308 35 C C -1.800 172.888 174.990 -0.504 0.000 1.213 35 C CA -0.982 57.886 59.018 -0.250 0.000 1.461 35 C CB 1.216 28.946 27.740 -0.016 0.000 1.934 35 C HN 0.859 nan 8.230 nan 0.000 0.474 36 W N 1.582 122.754 121.300 -0.213 0.000 2.785 36 W HA 0.643 5.302 4.660 -0.002 0.000 0.333 36 W C -1.621 174.628 176.519 -0.450 0.000 1.062 36 W CA -0.683 56.525 57.345 -0.229 0.000 1.233 36 W CB 2.087 31.430 29.460 -0.194 0.000 1.413 36 W HN 0.617 nan 8.180 nan 0.000 0.489 37 F N 2.072 121.815 119.950 -0.344 0.000 2.536 37 F HA 0.191 4.718 4.527 0.000 0.000 0.322 37 F C -0.095 175.428 175.800 -0.461 0.000 1.144 37 F CA -0.572 57.084 58.000 -0.573 0.000 0.924 37 F CB 1.602 39.856 39.000 -1.243 0.000 1.181 37 F HN 0.031 nan 8.300 nan 0.000 0.438 38 D N 2.999 123.247 120.400 -0.253 0.000 2.471 38 D HA 0.186 4.826 4.640 -0.000 0.000 0.245 38 D C -0.072 176.093 176.300 -0.224 0.000 1.116 38 D CA -0.234 53.655 54.000 -0.186 0.000 0.853 38 D CB 0.935 41.681 40.800 -0.091 0.000 1.123 38 D HN 0.395 nan 8.370 nan 0.000 0.540 39 Y N 1.919 122.278 120.300 0.098 0.000 2.365 39 Y HA 0.021 4.571 4.550 0.000 0.000 0.293 39 Y C 2.108 178.025 175.900 0.030 0.000 1.119 39 Y CA 0.458 58.605 58.100 0.080 0.000 1.203 39 Y CB 0.155 38.682 38.460 0.112 0.000 1.026 39 Y HN 0.398 nan 8.280 nan 0.000 0.549 40 E N 0.148 120.438 120.200 0.150 0.000 2.106 40 E HA -0.117 4.233 4.350 -0.000 0.000 0.192 40 E C 2.079 178.689 176.600 0.018 0.000 0.984 40 E CA 1.022 57.468 56.400 0.077 0.000 0.806 40 E CB -0.058 29.681 29.700 0.065 0.000 0.750 40 E HN 0.264 nan 8.360 nan 0.000 0.458 41 R N 0.024 120.502 120.500 -0.037 0.000 2.193 41 R HA -0.053 4.287 4.340 -0.000 0.000 0.213 41 R C 0.107 176.332 176.300 -0.125 0.000 1.055 41 R CA 0.830 56.862 56.100 -0.113 0.000 0.995 41 R CB 0.103 30.272 30.300 -0.218 0.000 0.893 41 R HN 0.067 nan 8.270 nan 0.000 0.459 42 D N -0.046 120.310 120.400 -0.073 0.000 2.775 42 D HA -0.149 4.491 4.640 -0.000 0.000 0.235 42 D C -1.124 175.105 176.300 -0.118 0.000 1.120 42 D CA 0.819 54.808 54.000 -0.017 0.000 0.708 42 D CB -1.129 39.680 40.800 0.015 0.000 1.084 42 D HN 0.232 nan 8.370 nan 0.000 0.434 43 I N -0.834 119.556 120.570 -0.300 0.000 2.865 43 I HA 0.605 4.774 4.170 -0.000 0.000 0.302 43 I C 0.276 176.055 176.117 -0.563 0.000 1.140 43 I CA -0.967 60.028 61.300 -0.509 0.000 1.021 43 I CB 2.288 39.769 38.000 -0.865 0.000 1.233 43 I HN 0.305 nan 8.210 nan 0.000 0.427 44 C N 2.547 121.586 119.300 -0.436 0.000 3.086 44 C HA 0.788 5.248 4.460 -0.000 0.000 0.311 44 C C -0.854 174.120 174.990 -0.026 0.000 1.260 44 C CA -0.804 57.991 59.018 -0.371 0.000 1.426 44 C CB 2.307 29.591 27.740 -0.759 0.000 1.826 44 C HN 0.972 nan 8.230 nan 0.000 0.474 45 R N 1.802 122.373 120.500 0.120 0.000 2.628 45 R HA 0.829 5.169 4.340 -0.000 0.000 0.288 45 R C -1.796 174.666 176.300 0.269 0.000 0.980 45 R CA -0.606 55.622 56.100 0.213 0.000 0.891 45 R CB 1.515 31.874 30.300 0.097 0.000 1.188 45 R HN 0.957 nan 8.270 nan 0.000 0.450 46 I N 2.976 123.683 120.570 0.227 0.000 2.534 46 I HA 0.275 4.445 4.170 -0.000 0.000 0.288 46 I C -1.203 175.049 176.117 0.225 0.000 1.077 46 I CA -0.895 60.528 61.300 0.206 0.000 1.051 46 I CB 2.415 40.407 38.000 -0.015 0.000 1.234 46 I HN 0.373 nan 8.210 nan 0.000 0.425 47 D N 4.832 125.448 120.400 0.360 0.000 2.408 47 D HA 0.770 5.409 4.640 -0.000 0.000 0.243 47 D C -0.007 176.454 176.300 0.269 0.000 1.075 47 D CA 0.007 54.158 54.000 0.252 0.000 0.832 47 D CB 2.219 43.318 40.800 0.498 0.000 1.162 47 D HN 0.839 nan 8.370 nan 0.000 0.515 48 G N 0.596 109.404 108.800 0.013 0.000 2.356 48 G HA2 0.296 4.256 3.960 -0.000 0.000 0.294 48 G HA3 0.296 4.256 3.960 -0.000 0.000 0.294 48 G C -1.694 173.220 174.900 0.023 0.000 1.423 48 G CA -0.931 44.263 45.100 0.157 0.000 0.806 48 G HN 0.264 nan 8.290 nan 0.000 0.527 49 L N 1.123 122.479 121.223 0.222 0.000 2.500 49 L HA 0.354 4.694 4.340 -0.000 0.000 0.272 49 L C 0.503 177.474 176.870 0.168 0.000 1.149 49 L CA -0.527 54.441 54.840 0.213 0.000 0.897 49 L CB -0.268 41.914 42.059 0.206 0.000 1.178 49 L HN 0.451 nan 8.230 nan 0.000 0.473 50 F N 5.047 124.995 119.950 -0.004 0.000 2.608 50 F HA 0.051 4.579 4.527 0.000 0.000 0.380 50 F C 0.763 176.685 175.800 0.204 0.000 1.083 50 F CA 0.671 58.697 58.000 0.043 0.000 1.266 50 F CB 0.204 39.166 39.000 -0.063 0.000 1.076 50 F HN 0.554 nan 8.300 nan 0.000 0.574 51 N N 6.834 125.322 118.700 -0.353 0.000 2.480 51 N HA 0.415 5.155 4.740 -0.000 0.000 0.289 51 N C -3.024 172.428 175.510 -0.097 0.000 1.073 51 N CA -1.790 51.262 53.050 0.003 0.000 0.885 51 N CB 1.846 40.387 38.487 0.091 0.000 1.421 51 N HN 0.207 nan 8.380 nan 0.000 0.503 52 P HA 0.394 nan 4.420 nan 0.000 0.284 52 P C -1.004 176.645 177.300 0.581 0.000 1.258 52 P CA -0.535 62.802 63.100 0.395 0.000 0.824 52 P CB 1.310 33.161 31.700 0.252 0.000 1.038 53 W N 1.740 123.179 121.300 0.232 0.000 3.132 53 W HA 0.231 4.888 4.660 -0.005 0.000 0.337 53 W C -1.243 175.321 176.519 0.074 0.000 1.082 53 W CA -0.638 56.833 57.345 0.210 0.000 1.242 53 W CB 2.327 31.958 29.460 0.286 0.000 1.354 53 W HN 0.313 nan 8.180 nan 0.000 0.461 54 S N 3.616 118.951 115.700 -0.608 0.000 2.494 54 S HA -0.004 4.466 4.470 -0.000 0.000 0.312 54 S C 1.040 175.353 174.600 -0.477 0.000 1.121 54 S CA 0.300 58.229 58.200 -0.451 0.000 1.068 54 S CB 0.602 63.545 63.200 -0.429 0.000 1.141 54 S HN 0.669 nan 8.310 nan 0.000 0.527 55 E N 4.278 124.401 120.200 -0.129 0.000 2.150 55 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 55 E C 2.061 178.615 176.600 -0.076 0.000 0.985 55 E CA 0.893 57.283 56.400 -0.016 0.000 0.814 55 E CB -0.020 29.755 29.700 0.126 0.000 0.752 55 E HN 0.798 nan 8.360 nan 0.000 0.466 56 R N 0.360 120.808 120.500 -0.087 0.000 2.091 56 R HA -0.170 4.170 4.340 -0.000 0.000 0.238 56 R C 1.269 177.503 176.300 -0.110 0.000 1.136 56 R CA 2.170 58.223 56.100 -0.078 0.000 0.959 56 R CB 0.018 30.274 30.300 -0.072 0.000 0.856 56 R HN 0.156 nan 8.270 nan 0.000 0.437 57 D N -1.454 118.836 120.400 -0.184 0.000 2.305 57 D HA -0.045 4.595 4.640 -0.000 0.000 0.206 57 D C 1.593 177.770 176.300 -0.206 0.000 0.974 57 D CA 1.584 55.470 54.000 -0.190 0.000 0.871 57 D CB 0.444 41.102 40.800 -0.236 0.000 0.947 57 D HN 0.475 nan 8.370 nan 0.000 0.516 58 T N -4.116 110.266 114.554 -0.287 0.000 3.000 58 T HA 0.361 4.711 4.350 -0.000 0.000 0.248 58 T C 1.710 176.303 174.700 -0.178 0.000 1.034 58 T CA 0.855 62.769 62.100 -0.311 0.000 1.060 58 T CB 0.957 69.468 68.868 -0.596 0.000 0.983 58 T HN 0.134 nan 8.240 nan 0.000 0.482 59 G N 0.987 109.728 108.800 -0.100 0.000 2.195 59 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.224 59 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.224 59 G C -0.055 174.981 174.900 0.227 0.000 0.990 59 G CA 0.169 45.321 45.100 0.086 0.000 0.639 59 G HN 1.144 nan 8.290 nan 0.000 0.514 60 Y N -1.736 118.711 120.300 0.245 0.000 2.689 60 Y HA 0.812 5.363 4.550 0.001 0.000 0.333 60 Y C -0.454 175.702 175.900 0.427 0.000 1.208 60 Y CA -2.100 56.167 58.100 0.278 0.000 1.055 60 Y CB 0.552 39.142 38.460 0.216 0.000 1.304 60 Y HN 0.130 nan 8.280 nan 0.000 0.455 61 R N 1.587 122.439 120.500 0.586 0.000 2.346 61 R HA 0.587 4.926 4.340 -0.000 0.000 0.311 61 R C -1.479 175.047 176.300 0.377 0.000 0.983 61 R CA -0.970 55.410 56.100 0.467 0.000 0.880 61 R CB 1.750 32.257 30.300 0.345 0.000 1.100 61 R HN 0.705 nan 8.270 nan 0.000 0.453 62 L N 3.643 124.823 121.223 -0.072 0.000 2.289 62 L HA 0.383 4.723 4.340 -0.000 0.000 0.285 62 L C -1.188 175.717 176.870 0.058 0.000 1.049 62 L CA -0.340 54.389 54.840 -0.185 0.000 0.804 62 L CB 0.797 42.257 42.059 -0.999 0.000 1.195 62 L HN 0.647 nan 8.230 nan 0.000 0.428 63 W N 7.534 128.855 121.300 0.035 0.000 2.469 63 W HA 0.648 5.306 4.660 -0.003 0.000 0.320 63 W C -0.950 175.575 176.519 0.011 0.000 1.086 63 W CA -0.851 56.537 57.345 0.072 0.000 1.211 63 W CB 1.237 30.786 29.460 0.149 0.000 1.298 63 W HN 0.641 nan 8.180 nan 0.000 0.525 64 M N 5.663 124.675 119.600 -0.981 0.000 2.484 64 M HA 0.383 4.863 4.480 -0.000 0.000 0.289 64 M C -1.476 174.050 176.300 -1.289 0.000 1.206 64 M CA -0.452 54.270 55.300 -0.963 0.000 0.892 64 M CB 2.178 34.522 32.600 -0.426 0.000 1.712 64 M HN 0.339 nan 8.290 nan 0.000 0.462 65 S N 2.831 117.950 115.700 -0.968 0.000 2.498 65 S HA 0.465 4.935 4.470 -0.000 0.000 0.317 65 S C -1.281 173.194 174.600 -0.207 0.000 1.090 65 S CA -0.528 57.427 58.200 -0.408 0.000 1.089 65 S CB 0.990 64.135 63.200 -0.091 0.000 0.997 65 S HN 0.798 nan 8.310 nan 0.000 0.470 66 E N 3.931 124.106 120.200 -0.041 0.000 2.199 66 E HA 0.606 4.956 4.350 -0.000 0.000 0.269 66 E C -1.566 175.124 176.600 0.151 0.000 0.899 66 E CA -0.828 55.594 56.400 0.038 0.000 0.772 66 E CB 1.593 31.345 29.700 0.085 0.000 1.155 66 E HN 0.442 nan 8.360 nan 0.000 0.408 67 V N 3.856 123.892 119.914 0.203 0.000 2.350 67 V HA 0.548 4.668 4.120 -0.000 0.000 0.285 67 V C 0.178 176.184 176.094 -0.146 0.000 1.014 67 V CA -0.440 61.927 62.300 0.112 0.000 0.831 67 V CB 1.485 33.425 31.823 0.196 0.000 1.000 67 V HN 0.766 nan 8.190 nan 0.000 0.433 68 G N 3.052 111.584 108.800 -0.448 0.000 2.522 68 G HA2 0.341 4.301 3.960 -0.000 0.000 0.318 68 G HA3 0.341 4.301 3.960 -0.000 0.000 0.318 68 G C -0.478 173.893 174.900 -0.882 0.000 1.192 68 G CA -0.436 43.904 45.100 -1.266 0.000 0.988 68 G HN 0.510 nan 8.290 nan 0.000 0.480 69 N N 2.280 120.667 118.700 -0.522 0.000 2.527 69 N HA 0.356 5.095 4.740 -0.000 0.000 0.236 69 N C 1.106 176.643 175.510 0.045 0.000 0.999 69 N CA -0.238 52.690 53.050 -0.203 0.000 0.935 69 N CB 1.634 40.032 38.487 -0.150 0.000 1.132 69 N HN 0.357 nan 8.380 nan 0.000 0.511 70 A N 3.329 126.240 122.820 0.152 0.000 2.014 70 A HA 0.052 4.372 4.320 -0.000 0.000 0.218 70 A C 1.976 179.611 177.584 0.086 0.000 1.163 70 A CA 1.451 53.618 52.037 0.216 0.000 0.652 70 A CB -0.362 18.747 19.000 0.183 0.000 0.808 70 A HN 0.671 nan 8.150 nan 0.000 0.449 71 A N 0.351 123.190 122.820 0.032 0.000 1.873 71 A HA -0.062 4.258 4.320 -0.000 0.000 0.215 71 A C 2.430 180.019 177.584 0.008 0.000 1.186 71 A CA 2.134 54.175 52.037 0.007 0.000 0.616 71 A CB -0.787 18.200 19.000 -0.021 0.000 0.823 71 A HN 0.989 nan 8.150 nan 0.000 0.442 72 S N -1.753 113.948 115.700 0.002 0.000 2.558 72 S HA 0.367 4.836 4.470 -0.000 0.000 0.217 72 S C 1.346 175.966 174.600 0.033 0.000 0.975 72 S CA 1.045 59.249 58.200 0.007 0.000 0.912 72 S CB -0.370 62.823 63.200 -0.012 0.000 0.776 72 S HN 1.970 nan 8.310 nan 0.000 0.526 73 G N 1.591 110.431 108.800 0.067 0.000 2.221 73 G HA2 -0.222 3.737 3.960 -0.000 0.000 0.265 73 G HA3 -0.222 3.737 3.960 -0.000 0.000 0.265 73 G C -0.097 174.880 174.900 0.127 0.000 1.041 73 G CA 0.042 45.205 45.100 0.104 0.000 0.807 73 G HN 0.530 nan 8.290 nan 0.000 0.502 74 R N -0.687 119.881 120.500 0.113 0.000 2.686 74 R HA 0.677 5.016 4.340 -0.000 0.000 0.283 74 R C -0.702 175.617 176.300 0.032 0.000 0.978 74 R CA -0.432 55.721 56.100 0.088 0.000 0.897 74 R CB 1.945 32.275 30.300 0.050 0.000 1.192 74 R HN 0.186 nan 8.270 nan 0.000 0.457 75 T N 0.919 115.509 114.554 0.061 0.000 2.918 75 T HA 0.583 4.933 4.350 -0.000 0.000 0.286 75 T C -1.603 173.168 174.700 0.120 0.000 1.026 75 T CA -0.482 61.609 62.100 -0.015 0.000 1.031 75 T CB 1.009 69.888 68.868 0.018 0.000 1.046 75 T HN 0.545 nan 8.240 nan 0.000 0.479 76 W N 3.909 125.157 121.300 -0.087 0.000 2.781 76 W HA 0.637 5.298 4.660 0.002 0.000 0.333 76 W C -1.429 175.065 176.519 -0.041 0.000 1.047 76 W CA -0.707 56.609 57.345 -0.048 0.000 1.236 76 W CB 1.019 30.449 29.460 -0.050 0.000 1.394 76 W HN 0.521 nan 8.180 nan 0.000 0.466 77 K N 4.743 124.725 120.400 -0.697 0.000 2.323 77 K HA 0.240 4.560 4.320 -0.000 0.000 0.259 77 K C -0.699 175.243 176.600 -1.096 0.000 0.947 77 K CA -0.888 54.962 56.287 -0.730 0.000 0.819 77 K CB 2.235 34.515 32.500 -0.366 0.000 1.109 77 K HN 0.474 nan 8.250 nan 0.000 0.429 78 Q N 3.125 122.270 119.800 -1.092 0.000 2.257 78 Q HA 0.258 4.598 4.340 -0.000 0.000 0.255 78 Q C -1.231 174.587 176.000 -0.302 0.000 0.920 78 Q CA -0.425 54.990 55.803 -0.646 0.000 0.927 78 Q CB 0.975 29.508 28.738 -0.342 0.000 1.229 78 Q HN 0.409 nan 8.270 nan 0.000 0.433 79 K N 2.213 122.527 120.400 -0.143 0.000 2.443 79 K HA 0.551 4.871 4.320 -0.000 0.000 0.252 79 K C -1.602 175.023 176.600 0.041 0.000 0.933 79 K CA -0.643 55.595 56.287 -0.082 0.000 0.792 79 K CB 2.430 34.826 32.500 -0.174 0.000 1.185 79 K HN 0.325 nan 8.250 nan 0.000 0.425 80 V N 2.029 122.042 119.914 0.165 0.000 2.483 80 V HA 0.542 4.662 4.120 -0.000 0.000 0.297 80 V C -0.608 175.437 176.094 -0.081 0.000 1.027 80 V CA -1.025 61.298 62.300 0.039 0.000 0.855 80 V CB 1.646 33.529 31.823 0.099 0.000 0.995 80 V HN 0.911 nan 8.190 nan 0.000 0.424 81 A N 4.506 127.122 122.820 -0.340 0.000 2.328 81 A HA 0.737 5.057 4.320 -0.000 0.000 0.284 81 A C -1.122 176.233 177.584 -0.382 0.000 1.160 81 A CA -0.148 51.616 52.037 -0.454 0.000 0.818 81 A CB 0.117 18.545 19.000 -0.954 0.000 1.087 81 A HN 0.742 nan 8.150 nan 0.000 0.504 82 Y N 1.622 121.951 120.300 0.048 0.000 2.417 82 Y HA 0.493 5.048 4.550 0.009 0.000 0.336 82 Y C 1.013 177.013 175.900 0.166 0.000 0.961 82 Y CA -0.008 58.146 58.100 0.091 0.000 1.215 82 Y CB 1.774 40.292 38.460 0.097 0.000 1.120 82 Y HN 0.795 nan 8.280 nan 0.000 0.499 83 G N 3.221 112.136 108.800 0.191 0.000 2.400 83 G HA2 0.608 4.568 3.960 -0.000 0.000 0.333 83 G HA3 0.608 4.568 3.960 -0.000 0.000 0.333 83 G C -0.779 174.217 174.900 0.160 0.000 1.143 83 G CA -1.033 44.188 45.100 0.203 0.000 0.914 83 G HN 0.540 nan 8.290 nan 0.000 0.480 84 R N 0.396 120.984 120.500 0.148 0.000 2.441 84 R HA 0.389 4.729 4.340 -0.000 0.000 0.284 84 R C -0.268 176.082 176.300 0.083 0.000 1.070 84 R CA -0.058 56.108 56.100 0.109 0.000 1.047 84 R CB 1.144 31.502 30.300 0.098 0.000 1.016 84 R HN 0.577 nan 8.270 nan 0.000 0.477 85 E N 1.881 122.121 120.200 0.067 0.000 2.260 85 E HA 0.200 4.550 4.350 -0.000 0.000 0.266 85 E C -1.139 175.486 176.600 0.041 0.000 0.887 85 E CA -0.936 55.494 56.400 0.051 0.000 0.777 85 E CB 1.349 31.076 29.700 0.044 0.000 1.205 85 E HN 0.245 nan 8.360 nan 0.000 0.414 86 R N 1.655 122.176 120.500 0.035 0.000 2.489 86 R HA 0.272 4.612 4.340 -0.000 0.000 0.287 86 R C -0.673 175.642 176.300 0.024 0.000 1.053 86 R CA 0.881 56.998 56.100 0.029 0.000 1.036 86 R CB 0.900 31.215 30.300 0.025 0.000 0.966 86 R HN 0.400 nan 8.270 nan 0.000 0.432 87 T N 1.602 116.169 114.554 0.022 0.000 2.812 87 T HA 0.401 4.751 4.350 -0.000 0.000 0.294 87 T C 0.741 175.450 174.700 0.016 0.000 1.159 87 T CA -0.112 61.999 62.100 0.019 0.000 1.008 87 T CB 1.644 70.524 68.868 0.020 0.000 1.289 87 T HN 0.579 nan 8.240 nan 0.000 0.514 88 A N 0.507 123.335 122.820 0.013 0.000 1.940 88 A HA 0.018 4.338 4.320 -0.000 0.000 0.219 88 A C 1.807 179.398 177.584 0.012 0.000 1.176 88 A CA 1.431 53.475 52.037 0.011 0.000 0.631 88 A CB -0.756 18.249 19.000 0.009 0.000 0.814 88 A HN 0.700 nan 8.150 nan 0.000 0.446 89 L N -1.258 119.973 121.223 0.013 0.000 2.675 89 L HA 0.167 4.507 4.340 -0.000 0.000 0.239 89 L C 1.520 178.399 176.870 0.015 0.000 1.151 89 L CA 0.449 55.297 54.840 0.013 0.000 0.905 89 L CB -0.620 41.448 42.059 0.014 0.000 1.057 89 L HN 0.694 nan 8.230 nan 0.000 0.435 90 G N 1.012 109.822 108.800 0.016 0.000 3.298 90 G HA2 -0.263 3.696 3.960 -0.000 0.000 0.260 90 G HA3 -0.263 3.696 3.960 -0.000 0.000 0.260 90 G C -0.092 174.821 174.900 0.022 0.000 1.681 90 G CA 0.161 45.272 45.100 0.018 0.000 1.094 90 G HN 0.486 nan 8.290 nan 0.000 0.575 91 E N -0.059 120.156 120.200 0.025 0.000 2.413 91 E HA 0.749 5.099 4.350 -0.000 0.000 0.277 91 E C -1.098 175.525 176.600 0.037 0.000 0.958 91 E CA -0.911 55.508 56.400 0.032 0.000 0.779 91 E CB 1.753 31.475 29.700 0.037 0.000 1.278 91 E HN 0.652 nan 8.360 nan 0.000 0.456 92 Q N 0.567 120.394 119.800 0.045 0.000 2.456 92 Q HA 0.421 4.761 4.340 -0.000 0.000 0.284 92 Q C -1.462 174.581 176.000 0.071 0.000 1.061 92 Q CA -1.163 54.670 55.803 0.051 0.000 0.799 92 Q CB 2.225 30.988 28.738 0.040 0.000 1.445 92 Q HN 0.394 nan 8.270 nan 0.000 0.411 93 L N 0.796 122.074 121.223 0.092 0.000 2.312 93 L HA 0.393 4.732 4.340 -0.000 0.000 0.281 93 L C -0.713 176.232 176.870 0.125 0.000 1.070 93 L CA -0.332 54.594 54.840 0.143 0.000 0.805 93 L CB 1.354 43.537 42.059 0.207 0.000 1.174 93 L HN 0.686 nan 8.230 nan 0.000 0.434 94 C N 5.336 124.692 119.300 0.093 0.000 2.301 94 C HA 0.539 4.999 4.460 -0.000 0.000 0.323 94 C C 0.137 175.055 174.990 -0.120 0.000 1.265 94 C CA -0.780 58.242 59.018 0.006 0.000 1.503 94 C CB -0.050 27.691 27.740 0.002 0.000 2.195 94 C HN 0.849 nan 8.230 nan 0.000 0.477 95 E N 5.795 125.852 120.200 -0.238 0.000 2.331 95 E HA 0.312 4.662 4.350 -0.000 0.000 0.272 95 E C -0.851 175.536 176.600 -0.355 0.000 1.036 95 E CA -0.197 55.853 56.400 -0.584 0.000 0.864 95 E CB 0.914 30.256 29.700 -0.596 0.000 1.035 95 E HN 0.842 nan 8.360 nan 0.000 0.408 96 R N 4.037 124.303 120.500 -0.390 0.000 2.569 96 R HA 0.326 4.666 4.340 -0.000 0.000 0.293 96 R C -2.746 173.403 176.300 -0.252 0.000 1.186 96 R CA -1.689 54.259 56.100 -0.253 0.000 0.956 96 R CB 1.520 31.693 30.300 -0.211 0.000 1.196 96 R HN 0.337 nan 8.270 nan 0.000 0.444 97 P HA 0.018 nan 4.420 nan 0.000 0.268 97 P C -0.714 176.510 177.300 -0.126 0.000 1.204 97 P CA -0.287 62.737 63.100 -0.127 0.000 0.768 97 P CB 0.522 32.176 31.700 -0.076 0.000 0.842 98 L N 2.734 123.882 121.223 -0.126 0.000 2.416 98 L HA 0.355 4.695 4.340 -0.000 0.000 0.263 98 L C 0.670 177.494 176.870 -0.077 0.000 1.065 98 L CA -0.447 54.326 54.840 -0.112 0.000 0.798 98 L CB -0.168 41.810 42.059 -0.135 0.000 1.267 98 L HN 0.289 nan 8.230 nan 0.000 0.467 99 D N 0.416 120.781 120.400 -0.060 0.000 2.449 99 D HA 0.025 4.664 4.640 -0.000 0.000 0.236 99 D C -0.455 175.795 176.300 -0.084 0.000 1.149 99 D CA -0.059 53.913 54.000 -0.046 0.000 0.878 99 D CB 0.346 41.129 40.800 -0.028 0.000 1.198 99 D HN 0.311 nan 8.370 nan 0.000 0.446 100 D N 1.043 121.394 120.400 -0.081 0.000 2.449 100 D HA 0.036 4.676 4.640 -0.000 0.000 0.236 100 D C 0.361 176.558 176.300 -0.171 0.000 1.149 100 D CA 0.547 54.433 54.000 -0.190 0.000 0.878 100 D CB 0.533 41.298 40.800 -0.059 0.000 1.198 100 D HN 0.320 nan 8.370 nan 0.000 0.446 101 E N 0.012 120.044 120.200 -0.279 0.000 2.222 101 E HA 0.476 4.826 4.350 -0.000 0.000 0.267 101 E C -0.964 175.564 176.600 -0.121 0.000 0.884 101 E CA -0.734 55.575 56.400 -0.151 0.000 0.764 101 E CB 1.073 30.697 29.700 -0.127 0.000 1.169 101 E HN 0.459 nan 8.360 nan 0.000 0.413 102 T N 0.430 114.983 114.554 -0.003 0.000 2.930 102 T HA 0.943 5.293 4.350 -0.000 0.000 0.290 102 T C 0.254 174.987 174.700 0.056 0.000 1.052 102 T CA -0.279 61.858 62.100 0.061 0.000 1.017 102 T CB 1.888 70.827 68.868 0.118 0.000 1.137 102 T HN 0.655 nan 8.240 nan 0.000 0.511 103 G N 0.332 109.179 108.800 0.078 0.000 2.321 103 G HA2 0.548 4.508 3.960 -0.000 0.000 0.296 103 G HA3 0.548 4.508 3.960 -0.000 0.000 0.296 103 G C -3.482 171.483 174.900 0.108 0.000 1.287 103 G CA -1.023 44.125 45.100 0.081 0.000 0.846 103 G HN 0.711 nan 8.290 nan 0.000 0.508 104 P HA 0.518 nan 4.420 nan 0.000 0.271 104 P C -1.217 176.200 177.300 0.196 0.000 1.218 104 P CA 0.014 63.183 63.100 0.115 0.000 0.780 104 P CB 0.550 32.291 31.700 0.068 0.000 0.901 105 F N 1.531 121.474 119.950 -0.011 0.000 2.831 105 F HA 0.540 5.067 4.527 -0.001 0.000 0.346 105 F C 0.589 176.359 175.800 -0.049 0.000 1.224 105 F CA -0.564 57.411 58.000 -0.041 0.000 1.048 105 F CB 0.865 39.828 39.000 -0.061 0.000 1.339 105 F HN 0.346 nan 8.300 nan 0.000 0.514 106 A N 4.341 126.915 122.820 -0.410 0.000 1.826 106 A HA 0.120 4.440 4.320 -0.000 0.000 0.214 106 A C 0.507 177.890 177.584 -0.335 0.000 1.212 106 A CA 1.235 53.102 52.037 -0.283 0.000 0.605 106 A CB -0.295 18.577 19.000 -0.212 0.000 0.861 106 A HN 0.696 nan 8.150 nan 0.000 0.447 107 E N -0.812 119.074 120.200 -0.523 0.000 2.369 107 E HA 0.583 4.932 4.350 -0.000 0.000 0.270 107 E C -1.114 175.240 176.600 -0.410 0.000 0.909 107 E CA -0.983 55.220 56.400 -0.328 0.000 0.775 107 E CB 0.956 30.576 29.700 -0.134 0.000 1.270 107 E HN 0.243 nan 8.360 nan 0.000 0.445 108 L N 1.591 122.824 121.223 0.017 0.000 2.516 108 L HA -0.051 4.289 4.340 -0.000 0.000 0.288 108 L C 0.999 177.978 176.870 0.181 0.000 1.246 108 L CA -0.068 54.904 54.840 0.219 0.000 0.844 108 L CB -0.092 42.220 42.059 0.421 0.000 1.106 108 L HN 0.669 nan 8.230 nan 0.000 0.509 109 F N 1.499 121.752 119.950 0.505 0.000 2.216 109 F HA -0.097 4.429 4.527 -0.001 0.000 0.300 109 F C 0.888 176.878 175.800 0.317 0.000 1.085 109 F CA 0.848 59.088 58.000 0.399 0.000 1.326 109 F CB -0.126 39.156 39.000 0.471 0.000 1.027 109 F HN 0.222 nan 8.300 nan 0.000 0.497 110 L N 0.939 122.474 121.223 0.519 0.000 2.490 110 L HA 0.490 4.830 4.340 -0.000 0.000 0.256 110 L C -2.788 174.246 176.870 0.274 0.000 1.089 110 L CA -2.208 52.792 54.840 0.266 0.000 0.916 110 L CB 0.584 42.708 42.059 0.109 0.000 1.188 110 L HN -0.294 nan 8.230 nan 0.000 0.476 111 P HA 0.184 nan 4.420 nan 0.000 0.269 111 P C 0.452 177.604 177.300 -0.247 0.000 1.209 111 P CA -0.131 63.004 63.100 0.058 0.000 0.776 111 P CB 0.740 32.438 31.700 -0.002 0.000 0.876 112 R N 2.528 122.628 120.500 -0.667 0.000 2.091 112 R HA -0.169 4.171 4.340 -0.000 0.000 0.238 112 R C 1.037 177.057 176.300 -0.468 0.000 1.136 112 R CA 1.986 57.529 56.100 -0.929 0.000 0.959 112 R CB -0.352 29.283 30.300 -1.110 0.000 0.856 112 R HN 0.587 nan 8.270 nan 0.000 0.437 113 D N 0.088 120.288 120.400 -0.334 0.000 2.319 113 D HA -0.074 4.565 4.640 -0.000 0.000 0.230 113 D C 1.495 177.628 176.300 -0.279 0.000 1.094 113 D CA 0.042 53.880 54.000 -0.269 0.000 0.856 113 D CB 0.150 40.832 40.800 -0.196 0.000 0.915 113 D HN 0.100 nan 8.370 nan 0.000 0.517 114 V N 0.388 120.120 119.914 -0.304 0.000 2.407 114 V HA -0.214 3.906 4.120 -0.000 0.000 0.248 114 V C 2.274 178.054 176.094 -0.523 0.000 1.055 114 V CA 1.355 63.448 62.300 -0.345 0.000 1.049 114 V CB -0.288 31.358 31.823 -0.294 0.000 0.662 114 V HN 0.278 nan 8.190 nan 0.000 0.455 115 L N -0.771 120.134 121.223 -0.530 0.000 2.156 115 L HA -0.093 4.247 4.340 -0.000 0.000 0.208 115 L C 2.788 179.426 176.870 -0.386 0.000 1.095 115 L CA 1.523 56.032 54.840 -0.552 0.000 0.770 115 L CB -0.578 41.145 42.059 -0.559 0.000 0.914 115 L HN 0.254 nan 8.230 nan 0.000 0.439 116 R N -0.163 120.138 120.500 -0.331 0.000 2.057 116 R HA -0.099 4.241 4.340 -0.000 0.000 0.229 116 R C 2.422 178.617 176.300 -0.174 0.000 1.136 116 R CA 1.039 56.998 56.100 -0.234 0.000 0.952 116 R CB -0.249 29.924 30.300 -0.213 0.000 0.848 116 R HN 0.192 nan 8.270 nan 0.000 0.430 117 R N 0.488 120.880 120.500 -0.179 0.000 2.148 117 R HA -0.054 4.286 4.340 -0.000 0.000 0.223 117 R C 0.943 177.179 176.300 -0.106 0.000 1.088 117 R CA 0.924 56.949 56.100 -0.125 0.000 0.985 117 R CB 0.148 30.377 30.300 -0.118 0.000 0.880 117 R HN 0.053 nan 8.270 nan 0.000 0.451 118 L N 0.069 121.199 121.223 -0.156 0.000 2.653 118 L HA 0.316 4.656 4.340 -0.000 0.000 0.231 118 L C 0.711 177.572 176.870 -0.015 0.000 1.153 118 L CA 0.851 55.642 54.840 -0.081 0.000 0.933 118 L CB 0.481 42.478 42.059 -0.104 0.000 1.175 118 L HN 0.373 nan 8.230 nan 0.000 0.473 119 G N 0.096 108.868 108.800 -0.048 0.000 2.295 119 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.287 119 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.287 119 G C 0.580 175.524 174.900 0.074 0.000 1.055 119 G CA 0.201 45.306 45.100 0.008 0.000 0.922 119 G HN 0.665 nan 8.290 nan 0.000 0.503 120 A N 0.014 122.873 122.820 0.065 0.000 2.498 120 A HA 0.623 4.942 4.320 -0.000 0.000 0.239 120 A C 0.996 178.784 177.584 0.341 0.000 1.068 120 A CA 0.769 52.944 52.037 0.232 0.000 0.766 120 A CB 0.217 19.348 19.000 0.219 0.000 1.003 120 A HN 1.379 nan 8.150 nan 0.000 0.497 121 R N 2.372 123.072 120.500 0.333 0.000 2.664 121 R HA 0.415 4.755 4.340 -0.000 0.000 0.286 121 R C -0.575 175.797 176.300 0.119 0.000 0.967 121 R CA -0.748 55.518 56.100 0.276 0.000 0.933 121 R CB 0.899 31.273 30.300 0.124 0.000 1.146 121 R HN 0.793 nan 8.270 nan 0.000 0.468 122 H N 3.854 122.765 119.070 -0.265 0.000 2.944 122 H HA 0.110 4.666 4.556 -0.000 0.000 0.278 122 H C 0.753 175.838 175.328 -0.406 0.000 1.083 122 H CA 0.054 55.612 56.048 -0.817 0.000 1.479 122 H CB 0.777 29.989 29.762 -0.918 0.000 1.486 122 H HN 0.739 nan 8.280 nan 0.000 0.493 123 I N 2.218 122.471 120.570 -0.528 0.000 3.783 123 I HA 0.379 4.549 4.170 -0.000 0.000 0.310 123 I C 1.022 177.002 176.117 -0.228 0.000 1.274 123 I CA 0.324 61.461 61.300 -0.271 0.000 1.294 123 I CB 0.672 38.548 38.000 -0.206 0.000 1.051 123 I HN 0.606 nan 8.210 nan 0.000 0.435 124 G N 0.781 109.345 108.800 -0.392 0.000 2.362 124 G HA2 0.251 4.211 3.960 -0.000 0.000 0.288 124 G HA3 0.251 4.211 3.960 -0.000 0.000 0.288 124 G C -1.475 173.301 174.900 -0.206 0.000 1.305 124 G CA -1.100 43.902 45.100 -0.164 0.000 0.910 124 G HN 0.093 nan 8.290 nan 0.000 0.518 125 R N -0.319 120.166 120.500 -0.025 0.000 2.664 125 R HA 0.812 5.152 4.340 -0.000 0.000 0.286 125 R C -0.077 176.240 176.300 0.028 0.000 0.967 125 R CA -0.819 55.288 56.100 0.012 0.000 0.933 125 R CB 2.197 32.528 30.300 0.053 0.000 1.146 125 R HN 0.648 nan 8.270 nan 0.000 0.468 126 R N 1.358 121.887 120.500 0.048 0.000 2.707 126 R HA 0.320 4.660 4.340 -0.000 0.000 0.272 126 R C -1.494 174.796 176.300 -0.017 0.000 1.011 126 R CA -0.648 55.458 56.100 0.009 0.000 0.893 126 R CB 2.005 32.301 30.300 -0.006 0.000 1.233 126 R HN 0.338 nan 8.270 nan 0.000 0.464 127 V N 3.774 123.661 119.914 -0.044 0.000 2.408 127 V HA 0.303 4.423 4.120 -0.000 0.000 0.267 127 V C -0.320 175.717 176.094 -0.094 0.000 1.047 127 V CA -0.313 61.960 62.300 -0.045 0.000 0.937 127 V CB 1.267 33.071 31.823 -0.031 0.000 0.999 127 V HN 0.403 nan 8.190 nan 0.000 0.472 128 V N 6.092 125.955 119.914 -0.086 0.000 2.540 128 V HA 0.429 4.549 4.120 -0.000 0.000 0.302 128 V C 0.419 176.485 176.094 -0.048 0.000 1.035 128 V CA -0.845 61.385 62.300 -0.115 0.000 0.873 128 V CB 1.608 33.327 31.823 -0.174 0.000 0.992 128 V HN 0.825 nan 8.190 nan 0.000 0.428 129 L N 4.573 125.770 121.223 -0.043 0.000 3.737 129 L HA -0.270 4.069 4.340 -0.000 0.000 0.418 129 L C 1.441 178.306 176.870 -0.008 0.000 1.216 129 L CA 0.803 55.632 54.840 -0.017 0.000 0.915 129 L CB -1.442 40.619 42.059 0.004 0.000 1.834 129 L HN 1.244 nan 8.230 nan 0.000 0.943 130 G N -1.063 107.727 108.800 -0.016 0.000 2.184 130 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.264 130 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.264 130 G C 0.237 175.137 174.900 0.001 0.000 0.975 130 G CA 0.689 45.785 45.100 -0.008 0.000 0.642 130 G HN 0.442 nan 8.290 nan 0.000 0.536 131 R N 0.021 120.523 120.500 0.003 0.000 2.562 131 R HA 0.592 4.932 4.340 -0.000 0.000 0.298 131 R C -0.141 176.169 176.300 0.016 0.000 0.961 131 R CA -0.878 55.231 56.100 0.015 0.000 0.881 131 R CB 1.111 31.428 30.300 0.027 0.000 1.159 131 R HN 0.199 nan 8.270 nan 0.000 0.450 132 E N 1.605 121.819 120.200 0.023 0.000 2.417 132 E HA 0.319 4.669 4.350 -0.000 0.000 0.261 132 E C -1.177 175.456 176.600 0.055 0.000 1.000 132 E CA 0.319 56.738 56.400 0.032 0.000 0.919 132 E CB 0.635 30.355 29.700 0.033 0.000 0.955 132 E HN 0.584 nan 8.360 nan 0.000 0.455 133 A N 4.656 127.518 122.820 0.071 0.000 2.435 133 A HA 0.450 4.770 4.320 -0.000 0.000 0.304 133 A C -1.107 176.555 177.584 0.130 0.000 1.064 133 A CA -0.923 51.186 52.037 0.120 0.000 0.727 133 A CB 1.234 20.325 19.000 0.153 0.000 1.284 133 A HN 0.606 nan 8.150 nan 0.000 0.415 134 D N 1.300 121.774 120.400 0.123 0.000 2.264 134 D HA 0.446 5.086 4.640 -0.000 0.000 0.250 134 D C 0.304 176.452 176.300 -0.252 0.000 1.113 134 D CA 0.517 54.486 54.000 -0.051 0.000 0.871 134 D CB 1.751 42.631 40.800 0.134 0.000 1.167 134 D HN 0.684 nan 8.370 nan 0.000 0.447 135 G N 1.863 110.293 108.800 -0.617 0.000 2.325 135 G HA2 0.360 4.320 3.960 -0.000 0.000 0.298 135 G HA3 0.360 4.320 3.960 -0.000 0.000 0.298 135 G C -1.106 173.218 174.900 -0.961 0.000 1.134 135 G CA -0.667 43.919 45.100 -0.856 0.000 0.876 135 G HN 0.406 nan 8.290 nan 0.000 0.452 136 W N 1.842 122.884 121.300 -0.429 0.000 2.424 136 W HA 0.516 5.176 4.660 -0.001 0.000 0.318 136 W C 0.421 176.887 176.519 -0.090 0.000 1.016 136 W CA -0.963 56.264 57.345 -0.195 0.000 1.268 136 W CB 1.721 31.123 29.460 -0.096 0.000 1.297 136 W HN 0.406 nan 8.180 nan 0.000 0.428 137 R N 3.797 124.368 120.500 0.117 0.000 2.346 137 R HA 0.579 4.919 4.340 -0.000 0.000 0.311 137 R C -1.097 175.324 176.300 0.200 0.000 0.983 137 R CA -0.450 55.678 56.100 0.047 0.000 0.880 137 R CB 0.940 31.204 30.300 -0.059 0.000 1.100 137 R HN 0.545 nan 8.270 nan 0.000 0.453 138 Y N 0.167 120.473 120.300 0.010 0.000 2.705 138 Y HA 0.435 4.985 4.550 -0.001 0.000 0.332 138 Y C -1.534 174.370 175.900 0.007 0.000 1.221 138 Y CA -1.382 56.727 58.100 0.015 0.000 1.059 138 Y CB 1.146 39.614 38.460 0.014 0.000 1.298 138 Y HN 0.430 nan 8.280 nan 0.000 0.459 139 Q N 1.309 121.201 119.800 0.154 0.000 2.316 139 Q HA 0.494 4.833 4.340 -0.000 0.000 0.264 139 Q C -1.436 174.655 176.000 0.152 0.000 0.987 139 Q CA -0.670 55.170 55.803 0.062 0.000 0.852 139 Q CB 1.391 30.163 28.738 0.055 0.000 1.287 139 Q HN 0.707 nan 8.270 nan 0.000 0.448 140 R N 5.341 125.893 120.500 0.086 0.000 2.248 140 R HA 0.318 4.658 4.340 -0.000 0.000 0.337 140 R C -2.200 174.140 176.300 0.067 0.000 1.106 140 R CA -1.757 54.411 56.100 0.114 0.000 0.959 140 R CB 0.304 30.664 30.300 0.100 0.000 1.075 140 R HN 0.485 nan 8.270 nan 0.000 0.480 141 P HA -0.094 nan 4.420 nan 0.000 0.258 141 P C 0.686 178.006 177.300 0.034 0.000 1.172 141 P CA 1.098 64.223 63.100 0.042 0.000 0.762 141 P CB 0.621 32.343 31.700 0.036 0.000 0.764 142 G N 2.882 111.699 108.800 0.027 0.000 2.155 142 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.257 142 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.257 142 G C 0.766 175.682 174.900 0.027 0.000 0.983 142 G CA 0.618 45.733 45.100 0.024 0.000 0.676 142 G HN 0.560 nan 8.290 nan 0.000 0.528 143 K N -1.263 119.155 120.400 0.030 0.000 2.625 143 K HA 0.527 4.847 4.320 -0.000 0.000 0.202 143 K C 1.011 177.625 176.600 0.023 0.000 1.412 143 K CA 0.418 56.725 56.287 0.033 0.000 0.989 143 K CB 1.251 33.778 32.500 0.045 0.000 1.682 143 K HN 1.288 nan 8.250 nan 0.000 0.496 144 G N 1.912 110.718 108.800 0.011 0.000 2.356 144 G HA2 0.097 4.057 3.960 -0.000 0.000 0.300 144 G HA3 0.097 4.057 3.960 -0.000 0.000 0.300 144 G C -3.304 171.567 174.900 -0.048 0.000 1.331 144 G CA -0.987 44.108 45.100 -0.009 0.000 0.905 144 G HN -0.190 nan 8.290 nan 0.000 0.587 145 P HA 0.564 nan 4.420 nan 0.000 0.274 145 P C -0.496 176.652 177.300 -0.254 0.000 1.246 145 P CA -0.098 62.911 63.100 -0.151 0.000 0.795 145 P CB 1.648 33.284 31.700 -0.106 0.000 1.006 146 S N -0.805 114.604 115.700 -0.485 0.000 2.588 146 S HA 0.624 5.094 4.470 -0.000 0.000 0.275 146 S C -0.974 173.304 174.600 -0.537 0.000 1.130 146 S CA -0.444 57.408 58.200 -0.581 0.000 0.855 146 S CB 1.717 64.368 63.200 -0.914 0.000 1.116 146 S HN 0.439 nan 8.310 nan 0.000 0.472 147 T N 2.129 116.506 114.554 -0.294 0.000 2.848 147 T HA 0.578 4.928 4.350 -0.000 0.000 0.285 147 T C -1.410 173.228 174.700 -0.103 0.000 0.995 147 T CA -0.445 61.523 62.100 -0.220 0.000 0.970 147 T CB 1.365 70.080 68.868 -0.255 0.000 0.976 147 T HN 0.347 nan 8.240 nan 0.000 0.441 148 L N 3.696 124.911 121.223 -0.013 0.000 2.305 148 L HA 0.575 4.915 4.340 -0.000 0.000 0.284 148 L C -1.629 175.202 176.870 -0.065 0.000 1.013 148 L CA -0.778 54.100 54.840 0.063 0.000 0.819 148 L CB 0.525 42.683 42.059 0.165 0.000 1.227 148 L HN 0.616 nan 8.230 nan 0.000 0.417 149 Y N 5.611 125.965 120.300 0.089 0.000 2.326 149 Y HA 0.567 5.117 4.550 -0.000 0.000 0.337 149 Y C -0.462 175.479 175.900 0.069 0.000 1.023 149 Y CA -0.338 57.802 58.100 0.067 0.000 1.143 149 Y CB 1.239 39.710 38.460 0.018 0.000 1.183 149 Y HN 0.412 nan 8.280 nan 0.000 0.485 150 L N 3.465 124.817 121.223 0.215 0.000 2.329 150 L HA 0.269 4.609 4.340 -0.000 0.000 0.279 150 L C -0.057 176.887 176.870 0.122 0.000 1.014 150 L CA -0.778 54.137 54.840 0.124 0.000 0.814 150 L CB 1.172 43.310 42.059 0.131 0.000 1.257 150 L HN 0.568 nan 8.230 nan 0.000 0.424 151 D N 1.897 122.336 120.400 0.066 0.000 2.520 151 D HA -0.022 4.618 4.640 -0.000 0.000 0.243 151 D C 0.791 177.140 176.300 0.080 0.000 1.160 151 D CA 0.498 54.536 54.000 0.064 0.000 0.877 151 D CB 1.453 42.275 40.800 0.038 0.000 1.150 151 D HN 0.712 nan 8.370 nan 0.000 0.494 152 A N 3.957 126.831 122.820 0.090 0.000 2.066 152 A HA 0.060 4.380 4.320 -0.000 0.000 0.218 152 A C 1.947 179.577 177.584 0.077 0.000 1.157 152 A CA 1.478 53.577 52.037 0.103 0.000 0.670 152 A CB -0.037 19.021 19.000 0.097 0.000 0.804 152 A HN 0.640 nan 8.150 nan 0.000 0.453 153 A N -0.161 122.693 122.820 0.057 0.000 1.871 153 A HA 0.085 4.405 4.320 -0.000 0.000 0.211 153 A C 2.373 179.981 177.584 0.039 0.000 1.207 153 A CA 1.765 53.829 52.037 0.044 0.000 0.620 153 A CB -0.605 18.417 19.000 0.037 0.000 0.860 153 A HN 0.913 nan 8.150 nan 0.000 0.450 154 S N -2.313 113.408 115.700 0.036 0.000 2.517 154 S HA 0.390 4.860 4.470 -0.000 0.000 0.214 154 S C 1.480 176.087 174.600 0.012 0.000 0.991 154 S CA 1.199 59.415 58.200 0.027 0.000 0.906 154 S CB 0.125 63.342 63.200 0.029 0.000 0.789 154 S HN 1.929 nan 8.310 nan 0.000 0.513 155 G N 1.641 110.448 108.800 0.012 0.000 2.184 155 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.264 155 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.264 155 G C 0.288 175.139 174.900 -0.081 0.000 0.975 155 G CA 0.548 45.639 45.100 -0.015 0.000 0.642 155 G HN 1.248 nan 8.290 nan 0.000 0.536 156 T N -0.229 114.275 114.554 -0.083 0.000 2.899 156 T HA 0.571 4.921 4.350 -0.000 0.000 0.295 156 T C -2.192 172.364 174.700 -0.239 0.000 1.033 156 T CA -1.327 60.661 62.100 -0.187 0.000 1.084 156 T CB 1.966 70.774 68.868 -0.100 0.000 0.979 156 T HN 0.094 nan 8.240 nan 0.000 0.532 157 P HA 0.190 nan 4.420 nan 0.000 0.268 157 P C -0.092 177.181 177.300 -0.045 0.000 1.205 157 P CA -0.432 62.416 63.100 -0.419 0.000 0.771 157 P CB 0.484 31.520 31.700 -1.105 0.000 0.858 158 L N 1.662 122.987 121.223 0.169 0.000 2.713 158 L HA 0.360 4.700 4.340 -0.000 0.000 0.223 158 L C 0.636 177.648 176.870 0.236 0.000 1.040 158 L CA 1.117 56.092 54.840 0.226 0.000 0.894 158 L CB -0.305 41.831 42.059 0.127 0.000 1.361 158 L HN 0.368 nan 8.230 nan 0.000 0.490 159 R N 0.060 120.708 120.500 0.246 0.000 2.535 159 R HA 0.461 4.801 4.340 -0.000 0.000 0.274 159 R C -1.529 174.901 176.300 0.216 0.000 1.090 159 R CA -0.296 55.869 56.100 0.108 0.000 0.930 159 R CB 1.537 31.849 30.300 0.020 0.000 1.223 159 R HN 0.010 nan 8.270 nan 0.000 0.441 160 M N 5.651 125.312 119.600 0.103 0.000 2.114 160 M HA 0.385 4.864 4.480 -0.000 0.000 0.332 160 M C -1.617 174.665 176.300 -0.030 0.000 1.014 160 M CA -0.764 54.609 55.300 0.121 0.000 0.956 160 M CB 1.606 34.337 32.600 0.220 0.000 1.551 160 M HN 0.382 nan 8.290 nan 0.000 0.427 161 V N 4.527 124.437 119.914 -0.008 0.000 2.334 161 V HA 0.380 4.500 4.120 -0.000 0.000 0.281 161 V C -0.236 175.793 176.094 -0.108 0.000 1.016 161 V CA -0.487 61.766 62.300 -0.079 0.000 0.832 161 V CB 1.468 33.290 31.823 -0.001 0.000 0.999 161 V HN 0.845 nan 8.190 nan 0.000 0.439 162 T N 4.492 118.962 114.554 -0.140 0.000 2.853 162 T HA 0.713 5.063 4.350 -0.000 0.000 0.317 162 T C 0.496 175.152 174.700 -0.073 0.000 1.059 162 T CA 0.422 62.459 62.100 -0.105 0.000 0.954 162 T CB 0.777 69.594 68.868 -0.085 0.000 0.994 162 T HN 1.355 nan 8.240 nan 0.000 0.479 163 G N 3.032 111.791 108.800 -0.069 0.000 2.362 163 G HA2 0.064 4.024 3.960 -0.000 0.000 0.517 163 G HA3 0.064 4.024 3.960 -0.000 0.000 0.517 163 G C -1.698 173.178 174.900 -0.040 0.000 1.256 163 G CA -0.927 44.157 45.100 -0.026 0.000 1.027 163 G HN 0.660 nan 8.290 nan 0.000 0.491 164 D N -0.247 120.147 120.400 -0.010 0.000 2.414 164 D HA 0.501 5.141 4.640 -0.000 0.000 0.232 164 D C 1.296 177.602 176.300 0.011 0.000 1.070 164 D CA -0.340 53.654 54.000 -0.010 0.000 0.839 164 D CB 1.224 42.020 40.800 -0.007 0.000 1.079 164 D HN 0.461 nan 8.370 nan 0.000 0.521 165 E N 2.401 122.606 120.200 0.008 0.000 2.147 165 E HA -0.243 4.107 4.350 -0.000 0.000 0.199 165 E C 1.272 177.890 176.600 0.031 0.000 1.005 165 E CA 1.227 57.639 56.400 0.021 0.000 0.810 165 E CB 0.081 29.792 29.700 0.019 0.000 0.736 165 E HN 0.596 nan 8.360 nan 0.000 0.460 166 A N 0.199 123.032 122.820 0.022 0.000 2.235 166 A HA -0.015 4.304 4.320 -0.000 0.000 0.208 166 A C 1.799 179.397 177.584 0.023 0.000 1.172 166 A CA 1.162 53.212 52.037 0.021 0.000 0.786 166 A CB 0.027 19.035 19.000 0.013 0.000 0.804 166 A HN 0.295 nan 8.150 nan 0.000 0.479 167 S N -2.139 113.579 115.700 0.029 0.000 3.552 167 S HA 0.462 4.932 4.470 -0.000 0.000 0.251 167 S C 0.302 174.931 174.600 0.048 0.000 1.119 167 S CA 0.075 58.294 58.200 0.031 0.000 0.830 167 S CB 0.248 63.461 63.200 0.022 0.000 0.946 167 S HN 0.363 nan 8.310 nan 0.000 0.470 168 R N 0.942 121.480 120.500 0.063 0.000 2.725 168 R HA 0.731 5.071 4.340 -0.000 0.000 0.276 168 R C -1.911 174.471 176.300 0.137 0.000 1.189 168 R CA 0.644 56.811 56.100 0.111 0.000 1.083 168 R CB 1.293 31.652 30.300 0.097 0.000 1.262 168 R HN 0.699 nan 8.270 nan 0.000 0.415 169 A N 2.262 125.187 122.820 0.175 0.000 2.572 169 A HA 0.683 5.002 4.320 -0.000 0.000 0.295 169 A C -1.063 176.516 177.584 -0.008 0.000 1.072 169 A CA -0.309 51.775 52.037 0.079 0.000 0.691 169 A CB 1.755 20.743 19.000 -0.020 0.000 1.291 169 A HN 0.860 nan 8.150 nan 0.000 0.404 170 S N 0.636 116.099 115.700 -0.395 0.000 2.585 170 S HA 0.742 5.212 4.470 -0.000 0.000 0.277 170 S C -0.827 173.366 174.600 -0.677 0.000 1.241 170 S CA -0.273 57.300 58.200 -1.044 0.000 1.041 170 S CB 0.507 62.821 63.200 -1.477 0.000 0.987 170 S HN 0.666 nan 8.310 nan 0.000 0.512 171 L N 3.120 123.830 121.223 -0.856 0.000 2.356 171 L HA 0.575 4.915 4.340 -0.000 0.000 0.277 171 L C 0.019 176.398 176.870 -0.819 0.000 0.996 171 L CA -0.216 54.135 54.840 -0.814 0.000 0.822 171 L CB 1.960 43.346 42.059 -1.122 0.000 1.256 171 L HN 0.757 nan 8.230 nan 0.000 0.413 172 R N 1.963 122.134 120.500 -0.549 0.000 2.439 172 R HA 0.544 4.884 4.340 -0.000 0.000 0.310 172 R C -1.363 174.487 176.300 -0.750 0.000 0.955 172 R CA -0.875 54.901 56.100 -0.540 0.000 0.853 172 R CB 1.692 31.728 30.300 -0.440 0.000 1.171 172 R HN 0.436 nan 8.270 nan 0.000 0.449 173 D N 2.162 122.211 120.400 -0.584 0.000 2.181 173 D HA 0.281 4.921 4.640 -0.000 0.000 0.248 173 D C -0.696 175.230 176.300 -0.623 0.000 1.020 173 D CA -0.115 53.590 54.000 -0.491 0.000 0.891 173 D CB 1.134 41.876 40.800 -0.096 0.000 1.187 173 D HN 0.280 nan 8.370 nan 0.000 0.443 174 F N 1.396 121.396 119.950 0.084 0.000 2.564 174 F HA 0.294 4.821 4.527 -0.001 0.000 0.368 174 F C -1.657 174.176 175.800 0.055 0.000 1.127 174 F CA -1.863 56.193 58.000 0.094 0.000 1.170 174 F CB 1.703 40.777 39.000 0.123 0.000 1.397 174 F HN 0.121 nan 8.300 nan 0.000 0.493 175 P HA -0.022 nan 4.420 nan 0.000 0.233 175 P C 0.011 177.369 177.300 0.097 0.000 1.167 175 P CA 0.923 64.077 63.100 0.090 0.000 0.770 175 P CB 0.239 31.967 31.700 0.046 0.000 0.837 176 N N -2.090 116.682 118.700 0.120 0.000 2.636 176 N HA 0.063 4.803 4.740 -0.000 0.000 0.287 176 N C -0.920 174.667 175.510 0.128 0.000 1.817 176 N CA -0.466 52.651 53.050 0.111 0.000 0.842 176 N CB -0.725 37.825 38.487 0.104 0.000 1.353 176 N HN -0.283 nan 8.380 nan 0.000 0.500 177 V N 0.839 120.842 119.914 0.147 0.000 2.673 177 V HA 0.219 4.339 4.120 -0.000 0.000 0.303 177 V C 0.614 176.805 176.094 0.161 0.000 1.046 177 V CA 0.173 62.580 62.300 0.179 0.000 1.126 177 V CB 0.851 32.773 31.823 0.166 0.000 0.934 177 V HN 0.614 nan 8.190 nan 0.000 0.487 178 S N 3.448 119.260 115.700 0.187 0.000 2.502 178 S HA 0.396 4.866 4.470 -0.000 0.000 0.304 178 S C 0.185 174.903 174.600 0.197 0.000 1.097 178 S CA -0.731 57.571 58.200 0.169 0.000 1.045 178 S CB 1.546 64.844 63.200 0.165 0.000 1.019 178 S HN 0.802 nan 8.310 nan 0.000 0.481 179 E N 2.607 122.907 120.200 0.168 0.000 2.394 179 E HA 0.274 4.624 4.350 -0.000 0.000 0.191 179 E C 0.554 177.244 176.600 0.150 0.000 1.044 179 E CA -0.305 56.200 56.400 0.175 0.000 0.939 179 E CB 0.535 30.322 29.700 0.144 0.000 1.089 179 E HN 0.712 nan 8.360 nan 0.000 0.456 180 A N 2.143 125.050 122.820 0.144 0.000 2.332 180 A HA 0.098 4.417 4.320 -0.000 0.000 0.258 180 A C 0.433 178.097 177.584 0.134 0.000 1.087 180 A CA -0.579 51.532 52.037 0.124 0.000 0.802 180 A CB 0.269 19.338 19.000 0.115 0.000 1.042 180 A HN 0.275 nan 8.150 nan 0.000 0.489 181 E N 0.673 120.939 120.200 0.110 0.000 2.413 181 E HA 0.200 4.550 4.350 -0.000 0.000 0.263 181 E C -1.111 175.561 176.600 0.120 0.000 1.015 181 E CA 0.187 56.652 56.400 0.108 0.000 0.916 181 E CB 0.307 30.055 29.700 0.080 0.000 0.947 181 E HN 0.410 nan 8.360 nan 0.000 0.440 182 I N 3.776 124.427 120.570 0.136 0.000 2.312 182 I HA 0.204 4.374 4.170 -0.000 0.000 0.290 182 I C -2.070 174.079 176.117 0.053 0.000 1.008 182 I CA -2.406 58.967 61.300 0.123 0.000 1.226 182 I CB 1.134 39.254 38.000 0.200 0.000 1.371 182 I HN 0.368 nan 8.210 nan 0.000 0.468 183 P HA 0.055 nan 4.420 nan 0.000 0.267 183 P C -0.142 177.114 177.300 -0.073 0.000 1.200 183 P CA -0.113 62.962 63.100 -0.041 0.000 0.772 183 P CB 0.610 32.268 31.700 -0.069 0.000 0.855 184 D N 1.630 122.016 120.400 -0.025 0.000 2.178 184 D HA -0.145 4.495 4.640 -0.000 0.000 0.201 184 D C 1.855 178.113 176.300 -0.070 0.000 0.980 184 D CA 1.611 55.617 54.000 0.009 0.000 0.842 184 D CB -0.784 40.018 40.800 0.003 0.000 0.948 184 D HN 0.384 nan 8.370 nan 0.000 0.472 185 A N 0.564 123.305 122.820 -0.131 0.000 2.070 185 A HA -0.123 4.197 4.320 -0.000 0.000 0.220 185 A C 2.329 179.727 177.584 -0.309 0.000 1.159 185 A CA 0.803 52.731 52.037 -0.181 0.000 0.656 185 A CB -0.658 18.250 19.000 -0.152 0.000 0.800 185 A HN 0.169 nan 8.150 nan 0.000 0.453 186 V N -1.519 118.109 119.914 -0.477 0.000 2.469 186 V HA -0.209 3.911 4.120 -0.000 0.000 0.251 186 V C 1.450 177.001 176.094 -0.904 0.000 1.064 186 V CA 1.581 63.353 62.300 -0.879 0.000 1.066 186 V CB -0.832 30.196 31.823 -1.325 0.000 0.667 186 V HN 0.603 nan 8.190 nan 0.000 0.461 187 F N -0.158 119.580 119.950 -0.352 0.000 2.730 187 F HA 0.496 5.023 4.527 -0.001 0.000 0.295 187 F C 1.752 177.379 175.800 -0.288 0.000 1.143 187 F CA 0.075 57.897 58.000 -0.296 0.000 1.367 187 F CB -0.847 38.012 39.000 -0.236 0.000 0.970 187 F HN 0.014 nan 8.300 nan 0.000 0.514 188 A N 0.809 123.505 122.820 -0.206 0.000 2.019 188 A HA 0.214 4.534 4.320 -0.000 0.000 0.219 188 A C 2.013 179.347 177.584 -0.416 0.000 1.164 188 A CA 0.957 52.841 52.037 -0.254 0.000 0.644 188 A CB -0.818 18.033 19.000 -0.248 0.000 0.805 188 A HN 0.743 nan 8.150 nan 0.000 0.449 189 A N -1.548 120.899 122.820 -0.620 0.000 2.822 189 A HA -0.180 4.139 4.320 -0.000 0.000 0.287 189 A C 0.142 176.712 177.584 -1.690 0.000 1.479 189 A CA 1.595 52.852 52.037 -1.300 0.000 0.779 189 A CB -2.274 16.264 19.000 -0.770 0.000 1.022 189 A HN 0.661 nan 8.150 nan 0.000 0.532 190 K N -0.445 119.304 120.400 -1.084 0.000 2.468 190 K HA 0.586 4.906 4.320 -0.000 0.000 0.252 190 K C 0.384 176.848 176.600 -0.228 0.000 0.932 190 K CA -0.941 55.008 56.287 -0.563 0.000 0.794 190 K CB 1.987 34.319 32.500 -0.279 0.000 1.241 190 K HN 0.466 nan 8.250 nan 0.000 0.428 191 R N 0.000 120.611 120.500 0.185 0.000 2.786 191 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 191 R CA 0.000 56.270 56.100 0.283 0.000 0.921 191 R CB 0.000 30.460 30.300 0.267 0.000 0.687 191 R HN 0.000 nan 8.270 nan 0.000 0.535