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 3bpb_1_B DATA FIRST_RESID 1 DATA SEQUENCE MFKHIIARTP ARSLVDGLTS SHLGKPDYAK ALEQHNAYIR ALQTCDVDIT DATA SEQUENCE LLPPDERFPD SVFVEDPVLC TSRCAIITRP GAESRRGETE IIEETVQRFY DATA SEQUENCE PGKVERIEAP GTVEAGDIMM VGDHFYIGES ARTNAEGARQ MIAILEKHGL DATA SEQUENCE SGSVVRLEKV LGLKTGLAYL EHNNLLAAGE FVSKPEFQDF NIIEIPEEES DATA SEQUENCE YAANCIWVNE RVIMPAGYPR TREKIARLGY RVIEVDTSEY RKIDGGVSCM DATA SEQUENCE SLRF 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.284 176.300 -0.026 0.000 1.140 1 M CA 0.000 55.287 55.300 -0.021 0.000 0.988 1 M CB 0.000 32.623 32.600 0.038 0.000 1.302 2 F N 2.139 122.123 119.950 0.057 0.000 2.404 2 F HA 0.433 4.960 4.527 0.000 0.000 0.339 2 F C 1.323 177.016 175.800 -0.178 0.000 1.105 2 F CA -0.440 57.525 58.000 -0.058 0.000 1.087 2 F CB 1.825 40.771 39.000 -0.090 0.000 1.143 2 F HN 0.565 nan 8.300 nan 0.000 0.491 3 K N 0.955 121.299 120.400 -0.094 0.000 2.380 3 K HA 0.150 4.470 4.320 0.001 0.000 0.198 3 K C -0.507 175.709 176.600 -0.641 0.000 1.070 3 K CA 0.124 56.179 56.287 -0.387 0.000 1.040 3 K CB 0.496 32.675 32.500 -0.535 0.000 0.903 3 K HN 0.518 nan 8.250 nan 0.000 0.549 4 H N -0.819 118.004 119.070 -0.412 0.000 2.961 4 H HA 0.374 4.930 4.556 0.000 0.000 0.371 4 H C -1.238 173.539 175.328 -0.918 0.000 1.190 4 H CA -0.870 54.752 56.048 -0.709 0.000 1.138 4 H CB 1.705 30.806 29.762 -1.101 0.000 1.816 4 H HN -0.139 nan 8.280 nan 0.000 0.551 5 I N 1.873 122.161 120.570 -0.470 0.000 2.730 5 I HA 0.380 4.551 4.170 0.001 0.000 0.298 5 I C -0.594 175.374 176.117 -0.248 0.000 1.089 5 I CA -0.299 60.765 61.300 -0.393 0.000 1.041 5 I CB 2.036 39.873 38.000 -0.270 0.000 1.235 5 I HN 0.400 nan 8.210 nan 0.000 0.423 6 I N 4.704 125.192 120.570 -0.136 0.000 2.533 6 I HA 0.798 4.968 4.170 0.001 0.000 0.290 6 I C -0.675 175.466 176.117 0.039 0.000 1.056 6 I CA -0.543 60.751 61.300 -0.009 0.000 1.057 6 I CB 1.890 39.932 38.000 0.071 0.000 1.240 6 I HN 0.631 nan 8.210 nan 0.000 0.423 7 A N 6.018 128.884 122.820 0.077 0.000 2.556 7 A HA 0.864 5.185 4.320 0.001 0.000 0.294 7 A C -1.243 176.436 177.584 0.158 0.000 1.091 7 A CA -0.718 51.410 52.037 0.151 0.000 0.704 7 A CB 2.479 21.590 19.000 0.185 0.000 1.300 7 A HN 0.751 nan 8.150 nan 0.000 0.406 8 R N 0.655 121.253 120.500 0.164 0.000 2.621 8 R HA 0.560 4.900 4.340 0.001 0.000 0.292 8 R C -0.990 175.276 176.300 -0.056 0.000 0.969 8 R CA -0.268 55.872 56.100 0.067 0.000 0.887 8 R CB 1.651 31.965 30.300 0.023 0.000 1.180 8 R HN 0.753 nan 8.270 nan 0.000 0.450 9 T N 6.246 120.750 114.554 -0.082 0.000 2.928 9 T HA 0.127 4.477 4.350 0.001 0.000 0.305 9 T C -2.274 172.277 174.700 -0.250 0.000 1.035 9 T CA -0.574 61.373 62.100 -0.254 0.000 1.145 9 T CB 0.750 69.579 68.868 -0.064 0.000 0.963 9 T HN 0.465 nan 8.240 nan 0.000 0.545 10 P HA 0.226 nan 4.420 nan 0.000 0.267 10 P C -0.615 176.738 177.300 0.088 0.000 1.205 10 P CA -0.365 62.650 63.100 -0.142 0.000 0.765 10 P CB 0.398 32.008 31.700 -0.150 0.000 0.828 11 A N 4.839 127.709 122.820 0.082 0.000 2.332 11 A HA 0.165 4.485 4.320 0.001 0.000 0.258 11 A C 1.657 179.326 177.584 0.142 0.000 1.087 11 A CA -0.379 51.721 52.037 0.105 0.000 0.802 11 A CB 0.139 19.167 19.000 0.047 0.000 1.042 11 A HN 0.506 nan 8.150 nan 0.000 0.489 12 R N 0.561 120.985 120.500 -0.126 0.000 2.092 12 R HA -0.102 4.238 4.340 0.001 0.000 0.231 12 R C 1.964 178.160 176.300 -0.175 0.000 1.119 12 R CA 1.593 57.400 56.100 -0.488 0.000 0.970 12 R CB -0.262 29.656 30.300 -0.637 0.000 0.864 12 R HN 0.893 nan 8.270 nan 0.000 0.440 13 S N 0.939 116.580 115.700 -0.099 0.000 2.723 13 S HA -0.077 4.393 4.470 0.001 0.000 0.231 13 S C 1.695 176.282 174.600 -0.020 0.000 0.967 13 S CA 0.300 58.464 58.200 -0.061 0.000 0.958 13 S CB -0.198 62.968 63.200 -0.056 0.000 0.778 13 S HN 0.181 nan 8.310 nan 0.000 0.537 14 L N 2.408 123.637 121.223 0.011 0.000 2.187 14 L HA -0.059 4.281 4.340 0.001 0.000 0.213 14 L C 2.421 179.289 176.870 -0.004 0.000 1.100 14 L CA 1.521 56.368 54.840 0.012 0.000 0.765 14 L CB -0.652 41.430 42.059 0.039 0.000 0.904 14 L HN 0.414 nan 8.230 nan 0.000 0.437 15 V N -3.608 116.306 119.914 0.000 0.000 2.720 15 V HA -0.152 3.969 4.120 0.001 0.000 0.256 15 V C 0.866 176.954 176.094 -0.010 0.000 1.082 15 V CA 1.813 64.107 62.300 -0.010 0.000 1.101 15 V CB -0.981 30.836 31.823 -0.010 0.000 0.693 15 V HN 0.439 nan 8.190 nan 0.000 0.479 16 D N 1.808 122.203 120.400 -0.008 0.000 2.894 16 D HA 0.337 4.977 4.640 0.001 0.000 0.248 16 D C 0.925 177.234 176.300 0.016 0.000 1.291 16 D CA 0.606 54.604 54.000 -0.003 0.000 0.840 16 D CB 0.624 41.415 40.800 -0.015 0.000 1.044 16 D HN 0.599 nan 8.370 nan 0.000 0.484 17 G N 0.005 108.823 108.800 0.030 0.000 2.616 17 G HA2 0.334 4.294 3.960 0.001 0.000 0.268 17 G HA3 0.334 4.294 3.960 0.001 0.000 0.268 17 G C 0.216 175.162 174.900 0.077 0.000 1.213 17 G CA -0.624 44.519 45.100 0.072 0.000 0.926 17 G HN 0.252 nan 8.290 nan 0.000 0.523 18 L N 1.472 122.762 121.223 0.111 0.000 2.375 18 L HA 0.204 4.544 4.340 0.001 0.000 0.276 18 L C 1.182 178.097 176.870 0.075 0.000 1.162 18 L CA -0.276 54.615 54.840 0.085 0.000 0.991 18 L CB -0.042 42.072 42.059 0.092 0.000 1.315 18 L HN 0.505 nan 8.230 nan 0.000 0.431 19 T N -0.035 114.548 114.554 0.049 0.000 2.862 19 T HA 0.371 4.721 4.350 0.001 0.000 0.276 19 T C 0.774 175.486 174.700 0.020 0.000 0.974 19 T CA -0.046 62.071 62.100 0.029 0.000 0.966 19 T CB 1.210 70.080 68.868 0.004 0.000 1.072 19 T HN 0.560 nan 8.240 nan 0.000 0.538 20 S N -0.573 115.133 115.700 0.009 0.000 3.078 20 S HA 0.552 5.022 4.470 0.001 0.000 0.248 20 S C -0.035 174.577 174.600 0.020 0.000 0.857 20 S CA -0.063 58.148 58.200 0.018 0.000 1.139 20 S CB -0.549 62.665 63.200 0.023 0.000 1.186 20 S HN 1.112 nan 8.310 nan 0.000 0.567 21 S N 1.042 116.734 115.700 -0.014 0.000 2.579 21 S HA 0.662 5.133 4.470 0.001 0.000 0.272 21 S C 0.330 174.850 174.600 -0.134 0.000 1.141 21 S CA -0.505 57.664 58.200 -0.051 0.000 0.843 21 S CB 0.257 63.360 63.200 -0.161 0.000 1.122 21 S HN 0.541 nan 8.310 nan 0.000 0.468 22 H N 0.606 119.674 119.070 -0.003 0.000 2.521 22 H HA 0.134 4.691 4.556 0.001 0.000 0.286 22 H C 1.343 176.666 175.328 -0.009 0.000 1.034 22 H CA 1.059 57.105 56.048 -0.005 0.000 1.278 22 H CB -0.576 29.183 29.762 -0.004 0.000 1.386 22 H HN 0.496 nan 8.280 nan 0.000 0.567 23 L N 0.201 120.993 121.223 -0.719 0.000 2.230 23 L HA -0.211 4.130 4.340 0.001 0.000 0.217 23 L C 1.292 178.074 176.870 -0.148 0.000 1.090 23 L CA 1.415 56.023 54.840 -0.388 0.000 0.771 23 L CB -0.723 41.122 42.059 -0.356 0.000 0.892 23 L HN 0.861 nan 8.230 nan 0.000 0.438 24 G N -1.060 107.676 108.800 -0.106 0.000 2.479 24 G HA2 -0.124 3.837 3.960 0.001 0.000 0.686 24 G HA3 -0.124 3.837 3.960 0.001 0.000 0.686 24 G C -0.905 173.962 174.900 -0.055 0.000 1.295 24 G CA -0.852 44.215 45.100 -0.054 0.000 0.922 24 G HN -0.021 nan 8.290 nan 0.000 0.582 25 K N 1.594 121.971 120.400 -0.037 0.000 2.172 25 K HA 0.463 4.784 4.320 0.001 0.000 0.276 25 K C -1.885 174.688 176.600 -0.046 0.000 1.013 25 K CA -1.357 54.909 56.287 -0.036 0.000 0.913 25 K CB 1.748 34.234 32.500 -0.023 0.000 1.055 25 K HN 0.426 nan 8.250 nan 0.000 0.461 26 P HA -0.024 nan 4.420 nan 0.000 0.272 26 P C -0.905 176.359 177.300 -0.060 0.000 1.223 26 P CA -0.120 62.923 63.100 -0.094 0.000 0.784 26 P CB 0.610 32.216 31.700 -0.157 0.000 0.923 27 D N 1.326 121.687 120.400 -0.065 0.000 2.428 27 D HA 0.029 4.669 4.640 0.001 0.000 0.221 27 D C 1.048 177.339 176.300 -0.015 0.000 1.123 27 D CA -0.669 53.320 54.000 -0.019 0.000 0.869 27 D CB -0.141 40.648 40.800 -0.019 0.000 1.032 27 D HN 0.276 nan 8.370 nan 0.000 0.506 28 Y N 4.532 124.787 120.300 -0.076 0.000 2.062 28 Y HA -0.379 4.172 4.550 0.000 0.000 0.276 28 Y C 2.059 177.936 175.900 -0.038 0.000 1.189 28 Y CA 2.737 60.796 58.100 -0.068 0.000 1.130 28 Y CB -0.395 38.033 38.460 -0.052 0.000 0.959 28 Y HN 0.501 nan 8.280 nan 0.000 0.499 29 A N -0.157 122.680 122.820 0.029 0.000 1.917 29 A HA -0.290 4.030 4.320 0.001 0.000 0.219 29 A C 2.332 179.859 177.584 -0.095 0.000 1.182 29 A CA 2.266 54.285 52.037 -0.030 0.000 0.633 29 A CB -0.827 18.204 19.000 0.052 0.000 0.819 29 A HN 0.584 nan 8.150 nan 0.000 0.448 30 K N -0.747 119.612 120.400 -0.069 0.000 2.062 30 K HA 0.054 4.375 4.320 0.001 0.000 0.205 30 K C 2.215 178.778 176.600 -0.062 0.000 1.051 30 K CA 0.979 57.237 56.287 -0.049 0.000 0.941 30 K CB -0.302 32.180 32.500 -0.030 0.000 0.719 30 K HN 0.354 nan 8.250 nan 0.000 0.440 31 A N 1.301 124.037 122.820 -0.141 0.000 1.908 31 A HA -0.166 4.154 4.320 0.001 0.000 0.218 31 A C 2.007 179.575 177.584 -0.028 0.000 1.181 31 A CA 1.325 53.273 52.037 -0.149 0.000 0.627 31 A CB -0.643 18.123 19.000 -0.390 0.000 0.818 31 A HN 0.377 nan 8.150 nan 0.000 0.445 32 L N -0.434 120.632 121.223 -0.263 0.000 2.191 32 L HA -0.120 4.220 4.340 0.001 0.000 0.212 32 L C 2.099 178.952 176.870 -0.028 0.000 1.103 32 L CA 1.965 56.660 54.840 -0.241 0.000 0.769 32 L CB -0.451 41.295 42.059 -0.521 0.000 0.908 32 L HN 0.344 nan 8.230 nan 0.000 0.438 33 E N -0.602 119.589 120.200 -0.016 0.000 2.076 33 E HA -0.168 4.183 4.350 0.001 0.000 0.190 33 E C 2.114 178.766 176.600 0.087 0.000 0.979 33 E CA 1.016 57.435 56.400 0.033 0.000 0.807 33 E CB -0.128 29.582 29.700 0.017 0.000 0.761 33 E HN 0.664 nan 8.360 nan 0.000 0.454 34 Q N -0.297 119.582 119.800 0.131 0.000 2.084 34 Q HA -0.199 4.141 4.340 0.001 0.000 0.202 34 Q C 2.115 178.208 176.000 0.155 0.000 0.978 34 Q CA 1.486 57.390 55.803 0.168 0.000 0.844 34 Q CB -0.344 28.558 28.738 0.273 0.000 0.898 34 Q HN 0.378 nan 8.270 nan 0.000 0.426 35 H N 0.893 120.018 119.070 0.091 0.000 2.352 35 H HA -0.149 4.407 4.556 0.000 0.000 0.299 35 H C 1.936 177.325 175.328 0.101 0.000 1.097 35 H CA 1.975 58.045 56.048 0.038 0.000 1.311 35 H CB -0.054 29.728 29.762 0.035 0.000 1.377 35 H HN 0.221 nan 8.280 nan 0.000 0.504 36 N N 0.011 118.802 118.700 0.153 0.000 2.084 36 N HA -0.147 4.593 4.740 0.001 0.000 0.190 36 N C 1.974 177.504 175.510 0.033 0.000 1.030 36 N CA 1.738 54.836 53.050 0.080 0.000 0.849 36 N CB -0.553 37.976 38.487 0.070 0.000 1.012 36 N HN 0.433 nan 8.380 nan 0.000 0.423 37 A N -0.828 122.022 122.820 0.051 0.000 1.978 37 A HA -0.167 4.153 4.320 0.001 0.000 0.220 37 A C 2.181 179.786 177.584 0.035 0.000 1.170 37 A CA 1.421 53.481 52.037 0.038 0.000 0.636 37 A CB -1.218 17.816 19.000 0.056 0.000 0.810 37 A HN 0.614 nan 8.150 nan 0.000 0.448 38 Y N 0.583 120.807 120.300 -0.127 0.000 2.145 38 Y HA -0.186 4.365 4.550 0.001 0.000 0.286 38 Y C 2.048 177.826 175.900 -0.202 0.000 1.145 38 Y CA 1.510 59.495 58.100 -0.191 0.000 1.148 38 Y CB -0.175 38.096 38.460 -0.316 0.000 0.981 38 Y HN 0.232 nan 8.280 nan 0.000 0.507 39 I N 0.725 121.168 120.570 -0.212 0.000 2.226 39 I HA -0.290 3.880 4.170 0.001 0.000 0.245 39 I C 2.367 178.363 176.117 -0.200 0.000 1.100 39 I CA 1.573 62.713 61.300 -0.266 0.000 1.374 39 I CB -1.241 36.678 38.000 -0.136 0.000 1.057 39 I HN 0.313 nan 8.210 nan 0.000 0.413 40 R N 0.748 121.177 120.500 -0.118 0.000 2.127 40 R HA -0.133 4.207 4.340 0.001 0.000 0.238 40 R C 2.335 178.565 176.300 -0.116 0.000 1.134 40 R CA 1.451 57.498 56.100 -0.090 0.000 0.975 40 R CB -0.435 29.837 30.300 -0.048 0.000 0.865 40 R HN 0.368 nan 8.270 nan 0.000 0.447 41 A N 1.451 124.184 122.820 -0.146 0.000 1.877 41 A HA -0.123 4.197 4.320 0.001 0.000 0.216 41 A C 2.162 179.624 177.584 -0.203 0.000 1.186 41 A CA 1.168 53.113 52.037 -0.154 0.000 0.620 41 A CB -0.502 18.407 19.000 -0.153 0.000 0.822 41 A HN 0.183 nan 8.150 nan 0.000 0.443 42 L N -0.506 120.539 121.223 -0.298 0.000 2.275 42 L HA -0.185 4.156 4.340 0.001 0.000 0.215 42 L C 2.572 179.324 176.870 -0.197 0.000 1.119 42 L CA 0.889 55.553 54.840 -0.293 0.000 0.790 42 L CB -0.422 41.396 42.059 -0.403 0.000 0.919 42 L HN 0.480 nan 8.230 nan 0.000 0.443 43 Q N -0.689 119.015 119.800 -0.159 0.000 2.364 43 Q HA -0.139 4.201 4.340 0.001 0.000 0.207 43 Q C 1.666 177.610 176.000 -0.095 0.000 0.970 43 Q CA 1.632 57.370 55.803 -0.109 0.000 0.888 43 Q CB -0.100 28.588 28.738 -0.083 0.000 0.951 43 Q HN 0.564 nan 8.270 nan 0.000 0.469 44 T N -3.950 110.539 114.554 -0.107 0.000 3.176 44 T HA 0.154 4.505 4.350 0.001 0.000 0.263 44 T C 0.841 175.476 174.700 -0.109 0.000 1.021 44 T CA -0.424 61.621 62.100 -0.092 0.000 0.905 44 T CB -0.155 68.665 68.868 -0.081 0.000 1.057 44 T HN 0.142 nan 8.240 nan 0.000 0.558 45 C N 2.018 121.239 119.300 -0.131 0.000 2.760 45 C HA 0.362 4.822 4.460 0.001 0.000 0.293 45 C C 0.561 175.472 174.990 -0.132 0.000 1.383 45 C CA -0.831 58.096 59.018 -0.152 0.000 1.771 45 C CB -1.440 26.185 27.740 -0.192 0.000 2.353 45 C HN 0.629 nan 8.230 nan 0.000 0.578 46 D N 1.119 121.460 120.400 -0.099 0.000 2.772 46 D HA -0.135 4.505 4.640 0.001 0.000 0.233 46 D C 0.007 176.260 176.300 -0.078 0.000 1.143 46 D CA 1.324 55.277 54.000 -0.078 0.000 0.700 46 D CB -1.063 39.693 40.800 -0.074 0.000 1.076 46 D HN 0.553 nan 8.370 nan 0.000 0.430 47 V N -2.127 117.736 119.914 -0.085 0.000 3.074 47 V HA 0.754 4.874 4.120 0.001 0.000 0.314 47 V C -0.262 175.803 176.094 -0.048 0.000 1.117 47 V CA -1.101 61.148 62.300 -0.086 0.000 1.014 47 V CB 2.609 34.356 31.823 -0.127 0.000 1.057 47 V HN 0.010 nan 8.190 nan 0.000 0.438 48 D N 0.672 121.079 120.400 0.011 0.000 2.185 48 D HA 0.634 5.275 4.640 0.001 0.000 0.247 48 D C -0.512 175.803 176.300 0.026 0.000 1.027 48 D CA -0.554 53.478 54.000 0.054 0.000 0.861 48 D CB 1.687 42.571 40.800 0.140 0.000 1.202 48 D HN 0.642 nan 8.370 nan 0.000 0.453 49 I N 0.932 121.501 120.570 -0.001 0.000 2.359 49 I HA 0.271 4.442 4.170 0.001 0.000 0.294 49 I C -0.124 176.008 176.117 0.025 0.000 0.987 49 I CA -0.665 60.620 61.300 -0.024 0.000 1.225 49 I CB 1.963 39.932 38.000 -0.052 0.000 1.366 49 I HN 0.328 nan 8.210 nan 0.000 0.466 50 T N 7.168 121.743 114.554 0.035 0.000 3.042 50 T HA 0.310 4.660 4.350 0.001 0.000 0.356 50 T C -0.433 174.311 174.700 0.074 0.000 1.233 50 T CA -0.329 61.826 62.100 0.092 0.000 1.038 50 T CB 0.300 69.281 68.868 0.188 0.000 1.089 50 T HN 0.188 nan 8.240 nan 0.000 0.531 51 L N 5.675 126.938 121.223 0.067 0.000 2.283 51 L HA 0.493 4.834 4.340 0.001 0.000 0.287 51 L C -0.563 176.354 176.870 0.079 0.000 1.073 51 L CA -0.343 54.545 54.840 0.080 0.000 0.822 51 L CB -0.052 42.054 42.059 0.078 0.000 1.186 51 L HN 0.505 nan 8.230 nan 0.000 0.436 52 L N 7.421 128.692 121.223 0.081 0.000 2.375 52 L HA 0.526 4.867 4.340 0.001 0.000 0.271 52 L C -1.874 175.026 176.870 0.051 0.000 1.107 52 L CA -1.918 52.960 54.840 0.063 0.000 0.806 52 L CB 0.853 42.946 42.059 0.057 0.000 1.146 52 L HN 0.523 nan 8.230 nan 0.000 0.447 53 P HA 0.153 nan 4.420 nan 0.000 0.272 53 P C -2.670 174.649 177.300 0.031 0.000 1.230 53 P CA -1.450 61.672 63.100 0.037 0.000 0.788 53 P CB 0.094 31.816 31.700 0.036 0.000 0.949 54 P HA 0.145 nan 4.420 nan 0.000 0.280 54 P C -0.746 176.585 177.300 0.052 0.000 1.244 54 P CA 0.272 63.393 63.100 0.035 0.000 0.784 54 P CB 0.678 32.406 31.700 0.048 0.000 0.913 55 D N 3.003 123.449 120.400 0.077 0.000 2.453 55 D HA 0.063 4.703 4.640 0.001 0.000 0.238 55 D C 0.898 177.274 176.300 0.127 0.000 1.088 55 D CA -0.374 53.700 54.000 0.122 0.000 0.854 55 D CB 0.926 41.845 40.800 0.197 0.000 1.076 55 D HN 0.132 nan 8.370 nan 0.000 0.533 56 E N 2.641 122.876 120.200 0.059 0.000 2.265 56 E HA -0.121 4.229 4.350 0.001 0.000 0.196 56 E C 1.418 178.001 176.600 -0.028 0.000 0.996 56 E CA 0.566 56.970 56.400 0.007 0.000 0.832 56 E CB 0.145 29.826 29.700 -0.032 0.000 0.756 56 E HN 0.562 nan 8.360 nan 0.000 0.491 57 R N -0.429 120.049 120.500 -0.035 0.000 2.285 57 R HA -0.011 4.329 4.340 0.001 0.000 0.213 57 R C 0.061 175.988 176.300 -0.622 0.000 1.068 57 R CA 0.472 56.386 56.100 -0.311 0.000 1.004 57 R CB 0.028 30.107 30.300 -0.368 0.000 0.873 57 R HN 0.011 nan 8.270 nan 0.000 0.467 58 F N -0.548 119.400 119.950 -0.004 0.000 2.646 58 F HA 0.324 4.851 4.527 0.001 0.000 0.364 58 F C -1.862 173.935 175.800 -0.005 0.000 1.137 58 F CA -2.836 55.167 58.000 0.004 0.000 1.085 58 F CB 1.888 40.895 39.000 0.012 0.000 1.331 58 F HN -0.294 nan 8.300 nan 0.000 0.472 59 P HA -0.187 nan 4.420 nan 0.000 0.216 59 P C 0.789 178.118 177.300 0.049 0.000 1.157 59 P CA 1.620 64.755 63.100 0.058 0.000 0.880 59 P CB 0.305 32.028 31.700 0.039 0.000 0.791 60 D N -1.497 118.971 120.400 0.112 0.000 2.319 60 D HA -0.010 4.630 4.640 0.001 0.000 0.230 60 D C 1.600 177.939 176.300 0.067 0.000 1.094 60 D CA 0.498 54.563 54.000 0.110 0.000 0.856 60 D CB -0.194 40.794 40.800 0.314 0.000 0.915 60 D HN 0.266 nan 8.370 nan 0.000 0.517 61 S N -0.053 115.688 115.700 0.069 0.000 2.442 61 S HA -0.146 4.325 4.470 0.001 0.000 0.236 61 S C 2.062 176.639 174.600 -0.038 0.000 1.007 61 S CA 0.384 58.600 58.200 0.028 0.000 0.965 61 S CB -0.493 62.730 63.200 0.038 0.000 0.773 61 S HN 0.180 nan 8.310 nan 0.000 0.504 62 V N 0.740 120.557 119.914 -0.163 0.000 2.688 62 V HA 0.027 4.148 4.120 0.001 0.000 0.256 62 V C 0.763 176.764 176.094 -0.155 0.000 1.084 62 V CA 1.213 63.378 62.300 -0.226 0.000 1.103 62 V CB -0.837 30.770 31.823 -0.360 0.000 0.688 62 V HN 0.661 nan 8.190 nan 0.000 0.480 63 F N 0.698 120.690 119.950 0.070 0.000 2.733 63 F HA 0.178 4.705 4.527 0.001 0.000 0.344 63 F C 1.612 177.429 175.800 0.030 0.000 1.179 63 F CA -0.033 57.994 58.000 0.046 0.000 1.316 63 F CB 0.074 39.108 39.000 0.057 0.000 1.577 63 F HN 0.174 nan 8.300 nan 0.000 0.591 64 V N -1.990 118.027 119.914 0.171 0.000 2.794 64 V HA -0.296 3.825 4.120 0.001 0.000 0.260 64 V C 1.984 178.135 176.094 0.095 0.000 1.103 64 V CA 2.141 64.504 62.300 0.104 0.000 1.125 64 V CB -0.660 31.213 31.823 0.084 0.000 0.702 64 V HN 0.680 nan 8.190 nan 0.000 0.494 65 E N 0.876 121.147 120.200 0.118 0.000 2.097 65 E HA -0.298 4.052 4.350 0.001 0.000 0.196 65 E C 1.876 178.506 176.600 0.050 0.000 1.000 65 E CA 2.037 58.481 56.400 0.073 0.000 0.804 65 E CB -0.175 29.559 29.700 0.057 0.000 0.740 65 E HN 0.766 nan 8.360 nan 0.000 0.454 66 D N -0.091 120.345 120.400 0.060 0.000 2.084 66 D HA -0.103 4.538 4.640 0.001 0.000 0.196 66 D C -0.653 175.658 176.300 0.017 0.000 0.985 66 D CA 1.221 55.243 54.000 0.036 0.000 0.826 66 D CB -1.719 39.111 40.800 0.050 0.000 0.978 66 D HN 0.300 nan 8.370 nan 0.000 0.456 67 P HA -0.103 nan 4.420 nan 0.000 0.217 67 P C 0.149 177.428 177.300 -0.036 0.000 1.148 67 P CA 1.035 64.125 63.100 -0.017 0.000 0.834 67 P CB 0.332 32.014 31.700 -0.029 0.000 0.783 68 V N -1.816 118.077 119.914 -0.035 0.000 3.087 68 V HA 0.350 4.470 4.120 0.001 0.000 0.306 68 V C -0.831 175.219 176.094 -0.074 0.000 1.187 68 V CA -1.033 61.223 62.300 -0.073 0.000 0.999 68 V CB 2.517 34.285 31.823 -0.091 0.000 1.049 68 V HN -0.273 nan 8.190 nan 0.000 0.431 69 L N 3.160 124.307 121.223 -0.127 0.000 2.296 69 L HA 0.722 5.062 4.340 0.001 0.000 0.286 69 L C -0.662 176.083 176.870 -0.207 0.000 1.023 69 L CA 0.172 54.939 54.840 -0.123 0.000 0.812 69 L CB 1.079 43.036 42.059 -0.171 0.000 1.223 69 L HN 0.814 nan 8.230 nan 0.000 0.421 70 C N 3.876 123.110 119.300 -0.109 0.000 2.271 70 C HA 0.731 5.191 4.460 0.001 0.000 0.323 70 C C 0.673 175.696 174.990 0.056 0.000 1.245 70 C CA -0.445 58.465 59.018 -0.180 0.000 1.548 70 C CB 0.154 27.823 27.740 -0.118 0.000 2.214 70 C HN 0.925 nan 8.230 nan 0.000 0.477 71 T N -0.484 114.055 114.554 -0.026 0.000 2.922 71 T HA 0.381 4.731 4.350 0.001 0.000 0.281 71 T C 1.092 175.970 174.700 0.296 0.000 1.005 71 T CA 0.015 62.233 62.100 0.197 0.000 0.982 71 T CB 1.259 70.150 68.868 0.039 0.000 1.158 71 T HN 0.617 nan 8.240 nan 0.000 0.566 72 S N -0.237 115.648 115.700 0.308 0.000 2.515 72 S HA 0.020 4.490 4.470 0.001 0.000 0.231 72 S C 1.488 176.222 174.600 0.223 0.000 0.987 72 S CA -0.217 58.148 58.200 0.276 0.000 0.936 72 S CB -0.306 63.033 63.200 0.232 0.000 0.766 72 S HN 0.642 nan 8.310 nan 0.000 0.528 73 R N 0.316 120.921 120.500 0.176 0.000 2.287 73 R HA 0.399 4.739 4.340 0.001 0.000 0.197 73 R C 1.026 177.346 176.300 0.034 0.000 0.900 73 R CA 0.777 56.944 56.100 0.111 0.000 1.052 73 R CB -0.371 29.985 30.300 0.093 0.000 1.117 73 R HN 0.677 nan 8.270 nan 0.000 0.568 74 C N -2.483 116.774 119.300 -0.071 0.000 3.254 74 C HA 0.916 5.376 4.460 0.001 0.000 0.374 74 C C -1.213 173.291 174.990 -0.810 0.000 1.710 74 C CA -0.942 57.877 59.018 -0.333 0.000 1.149 74 C CB 1.363 28.676 27.740 -0.711 0.000 2.019 74 C HN 0.298 nan 8.230 nan 0.000 0.427 75 A N 0.184 122.468 122.820 -0.892 0.000 2.486 75 A HA 0.851 5.171 4.320 0.001 0.000 0.300 75 A C -1.635 175.661 177.584 -0.480 0.000 1.048 75 A CA -0.298 51.203 52.037 -0.892 0.000 0.696 75 A CB 0.867 19.134 19.000 -1.221 0.000 1.278 75 A HN 0.932 nan 8.150 nan 0.000 0.405 76 I N 3.226 123.581 120.570 -0.358 0.000 2.382 76 I HA 0.288 4.459 4.170 0.001 0.000 0.285 76 I C -0.349 175.662 176.117 -0.177 0.000 1.007 76 I CA -0.337 60.823 61.300 -0.234 0.000 1.142 76 I CB 1.485 39.362 38.000 -0.206 0.000 1.289 76 I HN 0.434 nan 8.210 nan 0.000 0.453 77 I N 5.979 126.466 120.570 -0.138 0.000 2.581 77 I HA 0.042 4.212 4.170 0.001 0.000 0.285 77 I C 1.390 177.460 176.117 -0.079 0.000 1.129 77 I CA 0.266 61.507 61.300 -0.099 0.000 1.397 77 I CB -0.099 37.856 38.000 -0.076 0.000 1.399 77 I HN 0.718 nan 8.210 nan 0.000 0.537 78 T N 5.121 119.634 114.554 -0.069 0.000 2.889 78 T HA 0.346 4.696 4.350 0.001 0.000 0.340 78 T C 0.409 175.089 174.700 -0.033 0.000 1.145 78 T CA -0.559 61.511 62.100 -0.051 0.000 0.986 78 T CB 1.020 69.863 68.868 -0.041 0.000 1.461 78 T HN 0.628 nan 8.240 nan 0.000 0.541 79 R N 0.889 121.377 120.500 -0.020 0.000 2.797 79 R HA 0.349 4.689 4.340 0.001 0.000 0.274 79 R C -3.090 173.213 176.300 0.005 0.000 1.652 79 R CA -1.875 54.221 56.100 -0.007 0.000 1.175 79 R CB 1.344 31.640 30.300 -0.007 0.000 1.283 79 R HN 0.443 nan 8.270 nan 0.000 0.513 80 P HA -0.042 nan 4.420 nan 0.000 0.260 80 P C 0.643 177.963 177.300 0.033 0.000 1.172 80 P CA 0.555 63.673 63.100 0.029 0.000 0.760 80 P CB 1.035 32.761 31.700 0.044 0.000 0.773 81 G N 3.789 112.607 108.800 0.031 0.000 2.421 81 G HA2 -0.135 3.825 3.960 0.001 0.000 0.216 81 G HA3 -0.135 3.825 3.960 0.001 0.000 0.216 81 G C 0.516 175.438 174.900 0.038 0.000 1.171 81 G CA 0.572 45.690 45.100 0.030 0.000 0.775 81 G HN 0.725 nan 8.290 nan 0.000 0.543 82 A N 0.399 123.247 122.820 0.047 0.000 2.451 82 A HA 0.416 4.737 4.320 0.001 0.000 0.266 82 A C 1.096 178.720 177.584 0.067 0.000 1.119 82 A CA 0.063 52.133 52.037 0.055 0.000 0.786 82 A CB 0.286 19.326 19.000 0.066 0.000 1.061 82 A HN 0.487 nan 8.150 nan 0.000 0.503 83 E N 1.804 122.039 120.200 0.059 0.000 2.150 83 E HA -0.157 4.193 4.350 0.001 0.000 0.193 83 E C 1.987 178.643 176.600 0.094 0.000 0.985 83 E CA 1.363 57.803 56.400 0.067 0.000 0.814 83 E CB -0.057 29.671 29.700 0.046 0.000 0.752 83 E HN 0.937 nan 8.360 nan 0.000 0.466 84 S N 0.628 116.379 115.700 0.084 0.000 2.500 84 S HA -0.081 4.390 4.470 0.001 0.000 0.239 84 S C 1.677 176.403 174.600 0.211 0.000 0.989 84 S CA 0.642 58.895 58.200 0.088 0.000 0.951 84 S CB -0.068 63.164 63.200 0.054 0.000 0.759 84 S HN 0.190 nan 8.310 nan 0.000 0.523 85 R N -0.106 120.523 120.500 0.216 0.000 2.344 85 R HA 0.337 4.677 4.340 0.001 0.000 0.209 85 R C 2.250 178.654 176.300 0.174 0.000 0.886 85 R CA -0.157 56.096 56.100 0.255 0.000 1.040 85 R CB -0.125 30.273 30.300 0.164 0.000 1.114 85 R HN 0.303 nan 8.270 nan 0.000 0.547 86 R N 0.888 121.477 120.500 0.150 0.000 2.139 86 R HA -0.130 4.210 4.340 0.001 0.000 0.243 86 R C 2.022 178.364 176.300 0.070 0.000 1.145 86 R CA 1.714 57.868 56.100 0.090 0.000 0.976 86 R CB -0.335 30.013 30.300 0.081 0.000 0.866 86 R HN 0.274 nan 8.270 nan 0.000 0.449 87 G N 0.087 108.999 108.800 0.187 0.000 2.422 87 G HA2 -0.236 3.725 3.960 0.001 0.000 0.218 87 G HA3 -0.236 3.725 3.960 0.001 0.000 0.218 87 G C 0.915 175.614 174.900 -0.335 0.000 1.140 87 G CA 0.507 45.670 45.100 0.105 0.000 0.775 87 G HN 0.416 nan 8.290 nan 0.000 0.545 88 E N 0.369 120.197 120.200 -0.620 0.000 2.208 88 E HA -0.241 4.109 4.350 0.001 0.000 0.202 88 E C 2.788 179.210 176.600 -0.296 0.000 1.014 88 E CA 1.611 57.633 56.400 -0.629 0.000 0.819 88 E CB -0.315 29.161 29.700 -0.375 0.000 0.735 88 E HN 0.652 nan 8.360 nan 0.000 0.469 89 T N -0.838 113.613 114.554 -0.173 0.000 2.788 89 T HA -0.185 4.165 4.350 0.001 0.000 0.268 89 T C 1.649 176.293 174.700 -0.093 0.000 1.044 89 T CA 1.291 63.330 62.100 -0.102 0.000 1.139 89 T CB -0.225 68.606 68.868 -0.063 0.000 0.867 89 T HN 0.218 nan 8.240 nan 0.000 0.454 90 E N 1.639 121.781 120.200 -0.096 0.000 2.106 90 E HA -0.005 4.345 4.350 0.001 0.000 0.192 90 E C 2.256 178.819 176.600 -0.061 0.000 0.984 90 E CA 1.354 57.719 56.400 -0.059 0.000 0.806 90 E CB -0.464 29.220 29.700 -0.026 0.000 0.750 90 E HN 0.812 nan 8.360 nan 0.000 0.458 91 I N -1.463 119.040 120.570 -0.112 0.000 3.444 91 I HA 0.075 4.246 4.170 0.001 0.000 0.287 91 I C 1.982 178.066 176.117 -0.055 0.000 1.302 91 I CA 0.699 61.950 61.300 -0.081 0.000 1.368 91 I CB 0.088 38.016 38.000 -0.120 0.000 1.048 91 I HN -0.018 nan 8.210 nan 0.000 0.487 92 I N 0.493 121.029 120.570 -0.057 0.000 4.323 92 I HA 0.029 4.200 4.170 0.001 0.000 0.328 92 I C 2.165 178.283 176.117 0.002 0.000 1.310 92 I CA 0.243 61.531 61.300 -0.019 0.000 1.186 92 I CB 0.335 38.319 38.000 -0.028 0.000 1.130 92 I HN 0.170 nan 8.210 nan 0.000 0.411 93 E N 1.258 121.449 120.200 -0.014 0.000 2.219 93 E HA -0.324 4.026 4.350 0.001 0.000 0.198 93 E C 1.847 178.459 176.600 0.019 0.000 0.998 93 E CA 1.484 57.881 56.400 -0.004 0.000 0.818 93 E CB 0.076 29.766 29.700 -0.015 0.000 0.741 93 E HN 0.540 nan 8.360 nan 0.000 0.477 94 E N -0.566 119.646 120.200 0.021 0.000 2.072 94 E HA -0.155 4.196 4.350 0.001 0.000 0.191 94 E C 1.765 178.395 176.600 0.051 0.000 0.985 94 E CA 1.669 58.085 56.400 0.026 0.000 0.801 94 E CB 0.070 29.780 29.700 0.018 0.000 0.750 94 E HN 0.202 nan 8.360 nan 0.000 0.452 95 T N 0.611 115.215 114.554 0.083 0.000 2.746 95 T HA -0.121 4.230 4.350 0.001 0.000 0.267 95 T C 1.949 176.806 174.700 0.262 0.000 1.039 95 T CA 1.361 63.560 62.100 0.166 0.000 1.142 95 T CB -0.163 68.823 68.868 0.197 0.000 0.866 95 T HN 0.049 nan 8.240 nan 0.000 0.444 96 V N 1.514 121.534 119.914 0.176 0.000 2.407 96 V HA -0.166 3.955 4.120 0.001 0.000 0.248 96 V C 2.771 178.984 176.094 0.199 0.000 1.055 96 V CA 1.335 63.744 62.300 0.181 0.000 1.049 96 V CB -0.681 31.162 31.823 0.034 0.000 0.662 96 V HN 0.348 nan 8.190 nan 0.000 0.455 97 Q N 0.352 120.216 119.800 0.108 0.000 2.002 97 Q HA -0.184 4.157 4.340 0.001 0.000 0.204 97 Q C 2.443 178.477 176.000 0.057 0.000 0.988 97 Q CA 1.676 57.523 55.803 0.075 0.000 0.843 97 Q CB -0.521 28.236 28.738 0.032 0.000 0.908 97 Q HN 0.550 nan 8.270 nan 0.000 0.420 98 R N -0.706 119.793 120.500 -0.001 0.000 2.174 98 R HA -0.173 4.168 4.340 0.001 0.000 0.253 98 R C 2.103 178.251 176.300 -0.255 0.000 1.165 98 R CA 1.500 57.508 56.100 -0.154 0.000 0.984 98 R CB -0.239 29.904 30.300 -0.262 0.000 0.873 98 R HN 0.227 nan 8.270 nan 0.000 0.456 99 F N -2.476 117.456 119.950 -0.030 0.000 2.446 99 F HA 0.032 4.559 4.527 0.001 0.000 0.292 99 F C 0.470 176.074 175.800 -0.326 0.000 1.096 99 F CA 0.349 58.256 58.000 -0.154 0.000 1.438 99 F CB 0.427 39.324 39.000 -0.172 0.000 1.107 99 F HN -0.097 nan 8.300 nan 0.000 0.546 100 Y N 1.297 121.638 120.300 0.070 0.000 2.553 100 Y HA 0.292 4.843 4.550 0.001 0.000 0.369 100 Y C -2.363 173.531 175.900 -0.009 0.000 0.964 100 Y CA -3.426 54.673 58.100 -0.000 0.000 1.156 100 Y CB -0.458 37.959 38.460 -0.071 0.000 1.218 100 Y HN -0.199 nan 8.280 nan 0.000 0.630 101 P HA 0.028 nan 4.420 nan 0.000 0.262 101 P C 1.029 178.364 177.300 0.059 0.000 1.199 101 P CA 1.444 64.573 63.100 0.049 0.000 0.763 101 P CB 1.183 32.889 31.700 0.010 0.000 0.790 102 G N 3.824 112.655 108.800 0.052 0.000 2.189 102 G HA2 -0.295 3.665 3.960 0.001 0.000 0.267 102 G HA3 -0.295 3.665 3.960 0.001 0.000 0.267 102 G C 0.414 175.354 174.900 0.066 0.000 0.975 102 G CA 0.194 45.324 45.100 0.050 0.000 0.644 102 G HN 0.601 nan 8.290 nan 0.000 0.537 103 K N 0.135 120.585 120.400 0.082 0.000 3.167 103 K HA 0.502 4.823 4.320 0.001 0.000 0.208 103 K C -0.335 176.256 176.600 -0.015 0.000 1.159 103 K CA -0.288 56.039 56.287 0.067 0.000 1.018 103 K CB 1.734 34.298 32.500 0.108 0.000 0.927 103 K HN 0.151 nan 8.250 nan 0.000 0.476 104 V N 1.533 121.437 119.914 -0.017 0.000 2.417 104 V HA 0.283 4.403 4.120 0.001 0.000 0.291 104 V C 0.005 176.062 176.094 -0.061 0.000 1.024 104 V CA -0.724 61.529 62.300 -0.080 0.000 0.861 104 V CB 1.769 33.566 31.823 -0.042 0.000 0.985 104 V HN 0.263 nan 8.190 nan 0.000 0.436 105 E N 4.095 124.233 120.200 -0.103 0.000 2.281 105 E HA 0.757 5.107 4.350 0.001 0.000 0.257 105 E C -0.632 175.924 176.600 -0.073 0.000 0.971 105 E CA -0.888 55.477 56.400 -0.057 0.000 0.839 105 E CB 2.749 32.423 29.700 -0.045 0.000 1.238 105 E HN 0.779 nan 8.360 nan 0.000 0.412 106 R N -0.465 120.005 120.500 -0.051 0.000 2.604 106 R HA 0.449 4.790 4.340 0.001 0.000 0.261 106 R C -0.844 175.432 176.300 -0.039 0.000 1.080 106 R CA -0.773 55.297 56.100 -0.051 0.000 0.917 106 R CB 0.559 30.835 30.300 -0.040 0.000 1.252 106 R HN 0.229 nan 8.270 nan 0.000 0.456 107 I N 2.006 122.552 120.570 -0.040 0.000 2.496 107 I HA 0.217 4.388 4.170 0.001 0.000 0.285 107 I C 0.217 176.322 176.117 -0.020 0.000 1.080 107 I CA -0.151 61.131 61.300 -0.031 0.000 1.404 107 I CB 1.126 39.108 38.000 -0.031 0.000 1.403 107 I HN 0.728 nan 8.210 nan 0.000 0.539 108 E N 3.310 123.501 120.200 -0.015 0.000 2.202 108 E HA 0.622 4.972 4.350 0.001 0.000 0.272 108 E C -0.218 176.379 176.600 -0.006 0.000 0.951 108 E CA -0.620 55.774 56.400 -0.009 0.000 0.813 108 E CB 1.769 31.463 29.700 -0.009 0.000 1.151 108 E HN 0.719 nan 8.360 nan 0.000 0.398 109 A N 3.455 126.273 122.820 -0.002 0.000 2.536 109 A HA 0.104 4.425 4.320 0.001 0.000 0.234 109 A C -1.382 176.202 177.584 0.000 0.000 1.076 109 A CA -0.489 51.549 52.037 0.001 0.000 0.769 109 A CB -0.199 18.803 19.000 0.004 0.000 1.020 109 A HN 0.670 nan 8.150 nan 0.000 0.508 110 P HA 0.078 nan 4.420 nan 0.000 0.251 110 P C 0.834 178.137 177.300 0.004 0.000 1.223 110 P CA 0.725 63.827 63.100 0.004 0.000 0.796 110 P CB -0.149 31.554 31.700 0.005 0.000 1.068 111 G N 1.026 109.827 108.800 0.001 0.000 2.559 111 G HA2 0.335 4.295 3.960 0.001 0.000 0.235 111 G HA3 0.335 4.295 3.960 0.001 0.000 0.235 111 G C -0.140 174.760 174.900 0.000 0.000 1.266 111 G CA 0.330 45.430 45.100 -0.000 0.000 0.847 111 G HN 0.334 nan 8.290 nan 0.000 0.583 112 T N -2.385 112.170 114.554 0.002 0.000 2.916 112 T HA 0.683 5.033 4.350 0.001 0.000 0.305 112 T C -0.878 173.823 174.700 0.002 0.000 1.119 112 T CA -0.784 61.318 62.100 0.004 0.000 1.008 112 T CB 2.106 70.981 68.868 0.011 0.000 1.129 112 T HN 0.809 nan 8.240 nan 0.000 0.480 113 V N 1.163 121.076 119.914 -0.001 0.000 3.048 113 V HA 0.608 4.729 4.120 0.001 0.000 0.303 113 V C -1.197 174.896 176.094 -0.002 0.000 1.214 113 V CA -0.948 61.350 62.300 -0.004 0.000 0.984 113 V CB 2.293 34.105 31.823 -0.019 0.000 1.054 113 V HN 1.053 nan 8.190 nan 0.000 0.430 114 E N 1.704 121.906 120.200 0.004 0.000 2.283 114 E HA 0.448 4.799 4.350 0.001 0.000 0.258 114 E C 0.552 177.156 176.600 0.006 0.000 0.893 114 E CA -0.414 55.990 56.400 0.007 0.000 0.798 114 E CB 2.035 31.744 29.700 0.014 0.000 1.242 114 E HN 0.853 nan 8.360 nan 0.000 0.414 115 A N 2.941 125.762 122.820 0.002 0.000 2.214 115 A HA -0.189 4.131 4.320 0.001 0.000 0.221 115 A C 1.916 179.513 177.584 0.022 0.000 1.167 115 A CA 1.963 54.007 52.037 0.012 0.000 0.670 115 A CB -0.541 18.463 19.000 0.008 0.000 0.797 115 A HN 0.704 nan 8.150 nan 0.000 0.477 116 G N -1.068 107.737 108.800 0.008 0.000 2.509 116 G HA2 -0.111 3.849 3.960 0.001 0.000 0.218 116 G HA3 -0.111 3.849 3.960 0.001 0.000 0.218 116 G C 0.868 175.766 174.900 -0.003 0.000 1.124 116 G CA 0.880 45.974 45.100 -0.009 0.000 0.776 116 G HN 0.510 nan 8.290 nan 0.000 0.547 117 D N 0.175 120.584 120.400 0.016 0.000 2.328 117 D HA 0.163 4.803 4.640 0.001 0.000 0.221 117 D C 0.515 176.845 176.300 0.050 0.000 1.072 117 D CA 0.141 54.160 54.000 0.032 0.000 0.850 117 D CB 0.635 41.460 40.800 0.042 0.000 0.922 117 D HN 0.291 nan 8.370 nan 0.000 0.516 118 I N 0.977 121.582 120.570 0.059 0.000 2.433 118 I HA 0.318 4.488 4.170 0.001 0.000 0.292 118 I C -0.237 175.948 176.117 0.113 0.000 1.001 118 I CA -0.680 60.689 61.300 0.114 0.000 1.119 118 I CB 2.317 40.403 38.000 0.144 0.000 1.289 118 I HN -0.289 nan 8.210 nan 0.000 0.438 119 M N 7.339 127.013 119.600 0.124 0.000 2.311 119 M HA 0.485 4.965 4.480 0.001 0.000 0.325 119 M C -1.202 175.119 176.300 0.035 0.000 1.061 119 M CA -0.588 54.735 55.300 0.039 0.000 0.957 119 M CB 1.917 34.454 32.600 -0.106 0.000 1.646 119 M HN 0.643 nan 8.290 nan 0.000 0.434 120 M N 6.317 125.883 119.600 -0.056 0.000 2.063 120 M HA 0.439 4.920 4.480 0.001 0.000 0.348 120 M C -1.929 174.183 176.300 -0.314 0.000 1.180 120 M CA -0.546 54.532 55.300 -0.370 0.000 1.059 120 M CB 0.620 33.042 32.600 -0.297 0.000 1.544 120 M HN 0.535 nan 8.290 nan 0.000 0.447 121 V N 6.422 126.115 119.914 -0.369 0.000 2.326 121 V HA 0.604 4.724 4.120 0.001 0.000 0.281 121 V C 0.854 176.797 176.094 -0.251 0.000 1.015 121 V CA 0.310 62.348 62.300 -0.437 0.000 0.823 121 V CB 0.183 31.800 31.823 -0.343 0.000 1.009 121 V HN 1.184 nan 8.190 nan 0.000 0.436 122 G N 5.338 114.020 108.800 -0.196 0.000 2.602 122 G HA2 -0.323 3.638 3.960 0.001 0.000 0.310 122 G HA3 -0.323 3.638 3.960 0.001 0.000 0.310 122 G C 0.335 175.166 174.900 -0.115 0.000 1.183 122 G CA 0.883 45.925 45.100 -0.098 0.000 0.979 122 G HN 0.655 nan 8.290 nan 0.000 0.545 123 D N 0.287 120.669 120.400 -0.030 0.000 2.402 123 D HA 0.378 5.018 4.640 0.001 0.000 0.216 123 D C 0.378 176.751 176.300 0.121 0.000 1.128 123 D CA 0.196 54.237 54.000 0.068 0.000 0.833 123 D CB 0.251 41.128 40.800 0.129 0.000 0.971 123 D HN 0.518 nan 8.370 nan 0.000 0.503 124 H N -0.645 118.339 119.070 -0.142 0.000 2.472 124 H HA 0.467 5.024 4.556 0.001 0.000 0.338 124 H C -1.267 173.918 175.328 -0.238 0.000 1.133 124 H CA -0.604 55.404 56.048 -0.066 0.000 1.216 124 H CB 0.460 30.161 29.762 -0.103 0.000 1.497 124 H HN -0.261 nan 8.280 nan 0.000 0.500 125 F N 4.046 123.637 119.950 -0.599 0.000 2.507 125 F HA 0.261 4.788 4.527 0.000 0.000 0.328 125 F C -1.117 174.460 175.800 -0.372 0.000 1.136 125 F CA -0.785 57.059 58.000 -0.260 0.000 0.930 125 F CB 0.709 39.610 39.000 -0.165 0.000 1.166 125 F HN 0.480 nan 8.300 nan 0.000 0.436 126 Y N 3.891 124.195 120.300 0.007 0.000 2.365 126 Y HA 0.454 5.004 4.550 0.000 0.000 0.340 126 Y C 0.356 176.292 175.900 0.061 0.000 1.016 126 Y CA -0.801 57.338 58.100 0.066 0.000 1.196 126 Y CB 0.662 39.209 38.460 0.146 0.000 1.167 126 Y HN 0.382 nan 8.280 nan 0.000 0.509 127 I N 4.055 124.716 120.570 0.152 0.000 2.347 127 I HA 0.287 4.457 4.170 0.001 0.000 0.283 127 I C 0.792 176.980 176.117 0.118 0.000 1.058 127 I CA -0.522 60.843 61.300 0.107 0.000 1.202 127 I CB 0.604 38.631 38.000 0.044 0.000 1.386 127 I HN 0.782 nan 8.210 nan 0.000 0.475 128 G N 5.148 114.027 108.800 0.132 0.000 2.406 128 G HA2 0.191 4.151 3.960 0.001 0.000 0.251 128 G HA3 0.191 4.151 3.960 0.001 0.000 0.251 128 G C -0.185 174.777 174.900 0.103 0.000 1.271 128 G CA -0.334 44.853 45.100 0.144 0.000 0.859 128 G HN 0.577 nan 8.290 nan 0.000 0.540 129 E N 0.193 120.451 120.200 0.097 0.000 2.313 129 E HA 0.410 4.761 4.350 0.001 0.000 0.276 129 E C 0.265 176.905 176.600 0.067 0.000 1.031 129 E CA -0.046 56.395 56.400 0.068 0.000 0.857 129 E CB 1.233 30.968 29.700 0.057 0.000 1.040 129 E HN 0.590 nan 8.360 nan 0.000 0.408 130 S N 0.736 116.467 115.700 0.051 0.000 2.880 130 S HA 0.542 5.012 4.470 0.001 0.000 0.308 130 S C 0.558 175.179 174.600 0.035 0.000 1.195 130 S CA -0.244 57.984 58.200 0.046 0.000 0.866 130 S CB 0.970 64.199 63.200 0.048 0.000 1.254 130 S HN 0.414 nan 8.310 nan 0.000 0.571 131 A N 0.306 123.144 122.820 0.031 0.000 2.066 131 A HA 0.117 4.438 4.320 0.001 0.000 0.218 131 A C 1.999 179.599 177.584 0.026 0.000 1.157 131 A CA 0.600 52.653 52.037 0.026 0.000 0.670 131 A CB -0.555 18.460 19.000 0.025 0.000 0.804 131 A HN 0.576 nan 8.150 nan 0.000 0.453 132 R N -0.423 120.094 120.500 0.027 0.000 2.189 132 R HA 0.076 4.416 4.340 0.001 0.000 0.203 132 R C -0.227 176.087 176.300 0.023 0.000 1.012 132 R CA 0.694 56.809 56.100 0.026 0.000 1.015 132 R CB -0.705 29.610 30.300 0.026 0.000 0.938 132 R HN 0.311 nan 8.270 nan 0.000 0.472 133 T N 3.114 117.683 114.554 0.025 0.000 3.060 133 T HA 0.179 4.529 4.350 0.001 0.000 0.367 133 T C -0.269 174.445 174.700 0.023 0.000 1.229 133 T CA -0.886 61.227 62.100 0.022 0.000 1.104 133 T CB 0.651 69.535 68.868 0.026 0.000 1.083 133 T HN 0.219 nan 8.240 nan 0.000 0.524 134 N N 1.742 120.452 118.700 0.018 0.000 2.408 134 N HA 0.467 5.207 4.740 0.001 0.000 0.260 134 N C 1.541 177.059 175.510 0.014 0.000 1.242 134 N CA -0.271 52.789 53.050 0.017 0.000 0.959 134 N CB 0.378 38.873 38.487 0.014 0.000 1.201 134 N HN 0.281 nan 8.380 nan 0.000 0.511 135 A N 0.109 122.937 122.820 0.014 0.000 1.884 135 A HA -0.313 4.007 4.320 0.001 0.000 0.219 135 A C 2.005 179.593 177.584 0.006 0.000 1.197 135 A CA 2.407 54.452 52.037 0.012 0.000 0.637 135 A CB -1.352 17.655 19.000 0.012 0.000 0.827 135 A HN 0.915 nan 8.150 nan 0.000 0.450 136 E N -0.168 120.034 120.200 0.004 0.000 2.038 136 E HA -0.073 4.278 4.350 0.001 0.000 0.195 136 E C 2.024 178.622 176.600 -0.004 0.000 1.000 136 E CA 2.029 58.429 56.400 -0.000 0.000 0.803 136 E CB -1.052 28.648 29.700 0.000 0.000 0.750 136 E HN 0.398 nan 8.360 nan 0.000 0.448 137 G N 0.502 109.300 108.800 -0.003 0.000 2.586 137 G HA2 -0.327 3.633 3.960 0.001 0.000 0.218 137 G HA3 -0.327 3.633 3.960 0.001 0.000 0.218 137 G C 1.789 176.681 174.900 -0.014 0.000 1.216 137 G CA 1.964 47.058 45.100 -0.008 0.000 0.786 137 G HN 0.531 nan 8.290 nan 0.000 0.583 138 A N 0.411 123.227 122.820 -0.007 0.000 1.948 138 A HA -0.124 4.196 4.320 0.001 0.000 0.220 138 A C 2.342 179.915 177.584 -0.018 0.000 1.177 138 A CA 2.112 54.142 52.037 -0.010 0.000 0.636 138 A CB -0.520 18.483 19.000 0.005 0.000 0.815 138 A HN 0.421 nan 8.150 nan 0.000 0.449 139 R N -0.462 120.031 120.500 -0.013 0.000 2.070 139 R HA -0.206 4.134 4.340 0.001 0.000 0.232 139 R C 2.414 178.700 176.300 -0.023 0.000 1.138 139 R CA 2.006 58.097 56.100 -0.015 0.000 0.936 139 R CB -0.405 29.890 30.300 -0.009 0.000 0.839 139 R HN 0.714 nan 8.270 nan 0.000 0.429 140 Q N -0.177 119.609 119.800 -0.023 0.000 2.152 140 Q HA -0.242 4.099 4.340 0.001 0.000 0.206 140 Q C 2.087 178.063 176.000 -0.041 0.000 0.985 140 Q CA 1.904 57.690 55.803 -0.029 0.000 0.863 140 Q CB -0.210 28.512 28.738 -0.027 0.000 0.904 140 Q HN 0.277 nan 8.270 nan 0.000 0.422 141 M N 0.892 120.461 119.600 -0.051 0.000 2.065 141 M HA -0.153 4.327 4.480 0.001 0.000 0.259 141 M C 1.836 178.084 176.300 -0.088 0.000 1.071 141 M CA 1.694 56.946 55.300 -0.080 0.000 1.109 141 M CB -0.280 32.268 32.600 -0.086 0.000 1.313 141 M HN 0.173 nan 8.290 nan 0.000 0.408 142 I N -0.053 120.476 120.570 -0.069 0.000 2.335 142 I HA -0.279 3.892 4.170 0.001 0.000 0.251 142 I C 2.391 178.481 176.117 -0.045 0.000 1.129 142 I CA 1.054 62.317 61.300 -0.062 0.000 1.402 142 I CB -1.037 36.938 38.000 -0.041 0.000 1.069 142 I HN 0.415 nan 8.210 nan 0.000 0.424 143 A N 1.436 124.232 122.820 -0.039 0.000 1.877 143 A HA -0.169 4.152 4.320 0.001 0.000 0.216 143 A C 2.320 179.884 177.584 -0.033 0.000 1.186 143 A CA 1.629 53.647 52.037 -0.032 0.000 0.620 143 A CB -0.765 18.217 19.000 -0.030 0.000 0.822 143 A HN 0.388 nan 8.150 nan 0.000 0.443 144 I N -0.283 120.269 120.570 -0.031 0.000 2.202 144 I HA -0.229 3.942 4.170 0.001 0.000 0.242 144 I C 2.374 178.521 176.117 0.050 0.000 1.091 144 I CA 0.951 62.256 61.300 0.009 0.000 1.368 144 I CB -0.410 37.589 38.000 -0.001 0.000 1.058 144 I HN 0.284 nan 8.210 nan 0.000 0.410 145 L N 0.442 121.643 121.223 -0.036 0.000 2.012 145 L HA -0.248 4.093 4.340 0.001 0.000 0.210 145 L C 2.561 179.443 176.870 0.021 0.000 1.073 145 L CA 1.672 56.481 54.840 -0.052 0.000 0.748 145 L CB -0.757 41.217 42.059 -0.141 0.000 0.891 145 L HN 0.305 nan 8.230 nan 0.000 0.431 146 E N 0.225 120.425 120.200 -0.000 0.000 2.058 146 E HA -0.289 4.061 4.350 0.001 0.000 0.194 146 E C 2.180 178.770 176.600 -0.017 0.000 0.997 146 E CA 1.368 57.770 56.400 0.003 0.000 0.801 146 E CB -0.097 29.598 29.700 -0.008 0.000 0.746 146 E HN 0.333 nan 8.360 nan 0.000 0.450 147 K N 0.592 120.954 120.400 -0.063 0.000 2.089 147 K HA -0.194 4.126 4.320 0.001 0.000 0.210 147 K C 1.130 177.580 176.600 -0.249 0.000 1.048 147 K CA 1.421 57.601 56.287 -0.180 0.000 0.926 147 K CB -0.075 32.260 32.500 -0.275 0.000 0.714 147 K HN 0.264 nan 8.250 nan 0.000 0.448 148 H N -0.841 118.221 119.070 -0.013 0.000 2.605 148 H HA 0.135 4.692 4.556 0.001 0.000 0.308 148 H C 0.582 175.924 175.328 0.022 0.000 1.080 148 H CA 0.521 56.572 56.048 0.004 0.000 1.119 148 H CB 0.293 30.052 29.762 -0.005 0.000 1.479 148 H HN 0.570 nan 8.280 nan 0.000 0.537 149 G N 1.281 110.129 108.800 0.080 0.000 2.225 149 G HA2 -0.279 3.682 3.960 0.001 0.000 0.267 149 G HA3 -0.279 3.682 3.960 0.001 0.000 0.267 149 G C -0.019 174.940 174.900 0.100 0.000 1.024 149 G CA 0.247 45.393 45.100 0.076 0.000 0.784 149 G HN 0.352 nan 8.290 nan 0.000 0.507 150 L N -0.134 121.152 121.223 0.106 0.000 2.301 150 L HA 0.806 5.146 4.340 0.001 0.000 0.264 150 L C 0.772 177.709 176.870 0.112 0.000 1.016 150 L CA -0.513 54.408 54.840 0.135 0.000 0.821 150 L CB 2.193 44.344 42.059 0.154 0.000 1.346 150 L HN 0.345 nan 8.230 nan 0.000 0.429 151 S N -0.684 115.116 115.700 0.166 0.000 2.766 151 S HA 0.953 5.423 4.470 0.001 0.000 0.307 151 S C -0.329 174.257 174.600 -0.024 0.000 1.121 151 S CA -0.423 57.869 58.200 0.153 0.000 0.980 151 S CB 2.031 65.428 63.200 0.329 0.000 1.159 151 S HN 0.929 nan 8.310 nan 0.000 0.546 152 G N 0.866 109.560 108.800 -0.176 0.000 1.974 152 G HA2 0.433 4.393 3.960 0.001 0.000 0.303 152 G HA3 0.433 4.393 3.960 0.001 0.000 0.303 152 G C -0.424 174.335 174.900 -0.235 0.000 2.080 152 G CA -0.142 44.653 45.100 -0.509 0.000 0.896 152 G HN 1.094 nan 8.290 nan 0.000 0.514 153 S N 0.102 115.684 115.700 -0.196 0.000 2.640 153 S HA 0.792 5.262 4.470 0.001 0.000 0.262 153 S C 0.228 174.818 174.600 -0.017 0.000 1.232 153 S CA -0.519 57.683 58.200 0.004 0.000 0.988 153 S CB 1.670 64.895 63.200 0.040 0.000 1.034 153 S HN 1.006 nan 8.310 nan 0.000 0.569 154 V N 0.340 120.274 119.914 0.034 0.000 2.769 154 V HA 0.674 4.794 4.120 0.001 0.000 0.312 154 V C -0.712 175.451 176.094 0.114 0.000 1.061 154 V CA -0.711 61.630 62.300 0.068 0.000 0.931 154 V CB 1.868 33.719 31.823 0.047 0.000 1.010 154 V HN 0.848 nan 8.190 nan 0.000 0.433 155 V N 3.104 123.114 119.914 0.159 0.000 2.735 155 V HA 0.611 4.731 4.120 0.001 0.000 0.310 155 V C -0.298 175.904 176.094 0.180 0.000 1.061 155 V CA -0.963 61.459 62.300 0.203 0.000 0.913 155 V CB 2.132 34.154 31.823 0.333 0.000 1.005 155 V HN 0.701 nan 8.190 nan 0.000 0.428 156 R N 3.213 123.810 120.500 0.162 0.000 2.297 156 R HA 0.561 4.902 4.340 0.001 0.000 0.308 156 R C -1.038 175.346 176.300 0.139 0.000 1.029 156 R CA -0.540 55.634 56.100 0.124 0.000 0.929 156 R CB 1.075 31.422 30.300 0.079 0.000 1.046 156 R HN 0.661 nan 8.270 nan 0.000 0.461 157 L N 4.368 125.657 121.223 0.109 0.000 2.264 157 L HA 0.260 4.601 4.340 0.001 0.000 0.289 157 L C 1.348 178.222 176.870 0.006 0.000 1.044 157 L CA -0.453 54.431 54.840 0.072 0.000 0.807 157 L CB 1.443 43.562 42.059 0.100 0.000 1.192 157 L HN 0.469 nan 8.230 nan 0.000 0.425 158 E N 2.551 122.715 120.200 -0.059 0.000 2.048 158 E HA 0.021 4.371 4.350 0.001 0.000 0.193 158 E C 1.309 177.870 176.600 -0.065 0.000 0.956 158 E CA 0.937 57.300 56.400 -0.061 0.000 0.846 158 E CB 0.260 29.907 29.700 -0.089 0.000 0.827 158 E HN 0.532 nan 8.360 nan 0.000 0.466 159 K N 0.935 121.267 120.400 -0.113 0.000 2.065 159 K HA 0.072 4.392 4.320 0.001 0.000 0.211 159 K C 1.024 177.588 176.600 -0.060 0.000 1.025 159 K CA 0.510 56.746 56.287 -0.086 0.000 0.948 159 K CB -0.654 31.781 32.500 -0.108 0.000 0.798 159 K HN 0.057 nan 8.250 nan 0.000 0.450 160 V N 2.948 122.808 119.914 -0.090 0.000 2.872 160 V HA -0.106 4.015 4.120 0.001 0.000 0.302 160 V C 1.240 177.356 176.094 0.037 0.000 1.166 160 V CA 0.149 62.448 62.300 -0.002 0.000 1.298 160 V CB -0.160 31.706 31.823 0.071 0.000 0.894 160 V HN 0.460 nan 8.190 nan 0.000 0.509 161 L N 2.035 123.285 121.223 0.046 0.000 2.270 161 L HA 0.545 4.886 4.340 0.001 0.000 0.210 161 L C 1.002 177.907 176.870 0.058 0.000 1.104 161 L CA 0.957 55.823 54.840 0.043 0.000 0.804 161 L CB -0.521 41.557 42.059 0.030 0.000 0.937 161 L HN 0.834 nan 8.230 nan 0.000 0.450 162 G N -0.526 108.317 108.800 0.071 0.000 2.481 162 G HA2 0.422 4.382 3.960 0.001 0.000 0.315 162 G HA3 0.422 4.382 3.960 0.001 0.000 0.315 162 G C -0.084 174.882 174.900 0.110 0.000 1.231 162 G CA -0.467 44.672 45.100 0.065 0.000 0.968 162 G HN 0.033 nan 8.290 nan 0.000 0.482 163 L N 0.868 122.136 121.223 0.076 0.000 1.961 163 L HA 0.103 4.443 4.340 0.001 0.000 0.210 163 L C 2.210 179.004 176.870 -0.126 0.000 1.072 163 L CA 1.885 56.740 54.840 0.024 0.000 0.749 163 L CB -0.405 41.652 42.059 -0.003 0.000 0.889 163 L HN 0.527 nan 8.230 nan 0.000 0.432 164 K N -0.649 119.683 120.400 -0.114 0.000 2.706 164 K HA 0.027 4.347 4.320 0.001 0.000 0.217 164 K C 1.115 177.643 176.600 -0.121 0.000 1.019 164 K CA 0.477 56.667 56.287 -0.160 0.000 1.181 164 K CB -0.270 32.158 32.500 -0.119 0.000 0.940 164 K HN 0.420 nan 8.250 nan 0.000 0.491 165 T N -0.763 113.764 114.554 -0.044 0.000 3.051 165 T HA -0.005 4.345 4.350 0.001 0.000 0.255 165 T C 1.488 176.208 174.700 0.033 0.000 1.085 165 T CA 0.828 62.928 62.100 0.000 0.000 1.109 165 T CB 0.457 69.363 68.868 0.063 0.000 0.921 165 T HN 0.450 nan 8.240 nan 0.000 0.488 166 G N 0.192 109.048 108.800 0.094 0.000 3.651 166 G HA2 0.537 4.497 3.960 0.001 0.000 0.267 166 G HA3 0.537 4.497 3.960 0.001 0.000 0.267 166 G C -0.102 174.759 174.900 -0.065 0.000 1.009 166 G CA -0.209 44.989 45.100 0.163 0.000 0.866 166 G HN 0.314 nan 8.290 nan 0.000 0.488 167 L N 0.263 121.306 121.223 -0.300 0.000 2.393 167 L HA 0.843 5.184 4.340 0.001 0.000 0.260 167 L C -0.950 175.734 176.870 -0.310 0.000 1.002 167 L CA -1.188 53.385 54.840 -0.445 0.000 0.818 167 L CB 2.634 44.197 42.059 -0.826 0.000 1.369 167 L HN 0.033 nan 8.230 nan 0.000 0.412 168 A N 1.511 124.166 122.820 -0.275 0.000 2.500 168 A HA 0.397 4.717 4.320 0.001 0.000 0.288 168 A C -2.031 175.472 177.584 -0.135 0.000 1.045 168 A CA -0.360 51.571 52.037 -0.177 0.000 0.830 168 A CB 0.785 19.690 19.000 -0.158 0.000 1.337 168 A HN 0.537 nan 8.150 nan 0.000 0.400 169 Y N 4.052 124.226 120.300 -0.211 0.000 2.477 169 Y HA 0.491 5.041 4.550 0.001 0.000 0.349 169 Y C 0.292 176.086 175.900 -0.176 0.000 0.977 169 Y CA -0.707 57.280 58.100 -0.188 0.000 1.214 169 Y CB 0.705 39.059 38.460 -0.176 0.000 1.124 169 Y HN 0.572 nan 8.280 nan 0.000 0.521 170 L N 5.296 126.140 121.223 -0.632 0.000 2.737 170 L HA 0.140 4.481 4.340 0.001 0.000 0.236 170 L C 0.054 176.308 176.870 -1.026 0.000 1.219 170 L CA 0.000 54.474 54.840 -0.611 0.000 1.021 170 L CB -0.807 40.966 42.059 -0.476 0.000 1.291 170 L HN 0.636 nan 8.230 nan 0.000 0.470 171 E N -0.531 118.733 120.200 -1.560 0.000 8.957 171 E HA -0.261 4.089 4.350 0.001 0.000 0.219 171 E C 0.163 176.284 176.600 -0.798 0.000 1.448 171 E CA 0.639 56.222 56.400 -1.361 0.000 2.519 171 E CB -0.519 28.095 29.700 -1.809 0.000 1.189 171 E HN 0.423 nan 8.360 nan 0.000 0.444 172 H N -0.440 118.441 119.070 -0.314 0.000 2.690 172 H HA -0.205 4.351 4.556 0.000 0.000 0.309 172 H C 0.693 175.978 175.328 -0.072 0.000 1.138 172 H CA 1.392 57.363 56.048 -0.129 0.000 1.142 172 H CB -2.133 27.580 29.762 -0.081 0.000 1.410 172 H HN 0.698 nan 8.280 nan 0.000 0.409 173 N N -0.133 118.638 118.700 0.117 0.000 2.727 173 N HA -0.204 4.536 4.740 0.001 0.000 0.249 173 N C -1.352 174.266 175.510 0.179 0.000 1.048 173 N CA 0.966 54.147 53.050 0.218 0.000 0.714 173 N CB -0.331 38.188 38.487 0.053 0.000 0.959 173 N HN 0.461 nan 8.380 nan 0.000 0.544 174 N N 0.435 119.117 118.700 -0.030 0.000 2.407 174 N HA 0.515 5.256 4.740 0.001 0.000 0.277 174 N C -1.134 174.335 175.510 -0.069 0.000 0.995 174 N CA -0.423 52.621 53.050 -0.011 0.000 0.903 174 N CB 1.595 40.081 38.487 -0.001 0.000 1.218 174 N HN 0.229 nan 8.380 nan 0.000 0.487 175 L N 1.897 123.150 121.223 0.050 0.000 2.362 175 L HA 0.588 4.928 4.340 0.001 0.000 0.271 175 L C -1.205 175.611 176.870 -0.090 0.000 1.002 175 L CA -0.606 54.209 54.840 -0.042 0.000 0.818 175 L CB 1.563 43.557 42.059 -0.109 0.000 1.298 175 L HN 0.396 nan 8.230 nan 0.000 0.420 176 L N 4.447 125.581 121.223 -0.148 0.000 2.272 176 L HA 0.801 5.141 4.340 0.001 0.000 0.289 176 L C -0.367 176.405 176.870 -0.164 0.000 1.032 176 L CA -0.547 54.220 54.840 -0.122 0.000 0.810 176 L CB 1.476 43.462 42.059 -0.122 0.000 1.205 176 L HN 0.792 nan 8.230 nan 0.000 0.422 177 A N 3.320 126.082 122.820 -0.097 0.000 2.386 177 A HA 0.945 5.265 4.320 0.001 0.000 0.311 177 A C -0.908 176.689 177.584 0.022 0.000 1.068 177 A CA -0.399 51.600 52.037 -0.063 0.000 0.743 177 A CB 1.903 20.870 19.000 -0.054 0.000 1.258 177 A HN 0.757 nan 8.150 nan 0.000 0.429 178 A N 0.899 123.775 122.820 0.092 0.000 2.539 178 A HA 0.927 5.247 4.320 0.001 0.000 0.296 178 A C 0.678 178.313 177.584 0.085 0.000 1.073 178 A CA 0.327 52.412 52.037 0.081 0.000 0.700 178 A CB 0.801 19.838 19.000 0.062 0.000 1.296 178 A HN 2.865 nan 8.150 nan 0.000 0.405 179 G N 1.407 110.222 108.800 0.026 0.000 2.556 179 G HA2 -0.317 3.643 3.960 0.001 0.000 0.283 179 G HA3 -0.317 3.643 3.960 0.001 0.000 0.283 179 G C 0.894 175.752 174.900 -0.070 0.000 1.177 179 G CA 1.378 46.457 45.100 -0.036 0.000 0.978 179 G HN 1.546 nan 8.290 nan 0.000 0.554 180 E N -0.110 119.972 120.200 -0.197 0.000 2.005 180 E HA -0.105 4.246 4.350 0.001 0.000 0.198 180 E C 2.324 178.876 176.600 -0.081 0.000 1.010 180 E CA 1.717 57.999 56.400 -0.196 0.000 0.825 180 E CB -0.552 28.938 29.700 -0.351 0.000 0.769 180 E HN 0.608 nan 8.360 nan 0.000 0.456 181 F N 1.447 121.404 119.950 0.012 0.000 2.090 181 F HA -0.345 4.183 4.527 0.001 0.000 0.291 181 F C 2.445 178.249 175.800 0.006 0.000 1.046 181 F CA 1.175 59.172 58.000 -0.005 0.000 1.290 181 F CB -0.801 38.114 39.000 -0.142 0.000 1.021 181 F HN -0.061 nan 8.300 nan 0.000 0.493 182 V N -0.614 119.399 119.914 0.165 0.000 2.439 182 V HA -0.317 3.804 4.120 0.001 0.000 0.253 182 V C 1.720 177.889 176.094 0.125 0.000 1.074 182 V CA 2.182 64.548 62.300 0.109 0.000 1.076 182 V CB -0.913 30.952 31.823 0.070 0.000 0.664 182 V HN 0.550 nan 8.190 nan 0.000 0.461 183 S N -2.059 113.721 115.700 0.133 0.000 2.730 183 S HA 0.241 4.712 4.470 0.001 0.000 0.244 183 S C 0.460 175.152 174.600 0.153 0.000 1.022 183 S CA -0.501 57.773 58.200 0.124 0.000 1.014 183 S CB -0.138 63.110 63.200 0.079 0.000 0.963 183 S HN 0.518 nan 8.310 nan 0.000 0.540 184 K N 2.915 123.460 120.400 0.242 0.000 2.419 184 K HA 0.203 4.524 4.320 0.001 0.000 0.282 184 K C -1.869 174.829 176.600 0.162 0.000 1.056 184 K CA -1.531 54.910 56.287 0.258 0.000 1.035 184 K CB 0.393 33.195 32.500 0.504 0.000 0.921 184 K HN -0.077 nan 8.250 nan 0.000 0.472 185 P HA -0.296 nan 4.420 nan 0.000 0.219 185 P C 0.271 177.524 177.300 -0.079 0.000 1.159 185 P CA 1.726 64.830 63.100 0.007 0.000 0.944 185 P CB 0.151 31.848 31.700 -0.006 0.000 0.792 186 E N -1.473 118.562 120.200 -0.274 0.000 2.172 186 E HA -0.213 4.137 4.350 0.001 0.000 0.213 186 E C 0.789 177.126 176.600 -0.438 0.000 1.051 186 E CA 1.513 57.611 56.400 -0.504 0.000 0.860 186 E CB -0.972 28.119 29.700 -1.014 0.000 0.755 186 E HN 0.437 nan 8.360 nan 0.000 0.462 187 F N 0.086 120.072 119.950 0.060 0.000 2.899 187 F HA 0.301 4.829 4.527 0.001 0.000 0.308 187 F C 1.138 177.081 175.800 0.239 0.000 1.221 187 F CA -0.450 57.566 58.000 0.028 0.000 1.265 187 F CB 0.414 39.126 39.000 -0.480 0.000 1.253 187 F HN -0.199 nan 8.300 nan 0.000 0.534 188 Q N -0.022 119.983 119.800 0.341 0.000 2.396 188 Q HA 0.035 4.376 4.340 0.001 0.000 0.209 188 Q C 0.796 176.937 176.000 0.234 0.000 0.906 188 Q CA 0.642 56.594 55.803 0.247 0.000 0.927 188 Q CB 0.108 28.930 28.738 0.140 0.000 1.069 188 Q HN 0.473 nan 8.270 nan 0.000 0.523 189 D N -0.216 120.339 120.400 0.258 0.000 2.328 189 D HA 0.074 4.714 4.640 0.001 0.000 0.226 189 D C -0.372 175.898 176.300 -0.049 0.000 1.066 189 D CA 0.179 54.206 54.000 0.044 0.000 0.861 189 D CB 0.146 40.890 40.800 -0.092 0.000 0.912 189 D HN 0.059 nan 8.370 nan 0.000 0.521 190 F N 0.558 120.568 119.950 0.100 0.000 2.483 190 F HA 0.219 4.746 4.527 0.000 0.000 0.329 190 F C 1.116 176.965 175.800 0.082 0.000 1.064 190 F CA -1.440 56.628 58.000 0.112 0.000 0.986 190 F CB 0.559 39.646 39.000 0.145 0.000 1.218 190 F HN -0.341 nan 8.300 nan 0.000 0.484 191 N N 2.420 121.270 118.700 0.251 0.000 3.050 191 N HA 0.144 4.884 4.740 0.001 0.000 0.289 191 N C -0.539 175.055 175.510 0.140 0.000 1.209 191 N CA 0.055 53.195 53.050 0.150 0.000 1.154 191 N CB -0.613 37.935 38.487 0.102 0.000 1.444 191 N HN 0.488 nan 8.380 nan 0.000 0.529 192 I N 2.376 123.034 120.570 0.147 0.000 2.821 192 I HA -0.103 4.068 4.170 0.001 0.000 0.294 192 I C 0.386 176.537 176.117 0.057 0.000 1.210 192 I CA 0.613 61.966 61.300 0.087 0.000 1.430 192 I CB 0.223 38.277 38.000 0.090 0.000 1.356 192 I HN 0.313 nan 8.210 nan 0.000 0.563 193 I N 6.824 127.412 120.570 0.029 0.000 2.359 193 I HA 0.191 4.361 4.170 0.001 0.000 0.284 193 I C 0.393 176.521 176.117 0.018 0.000 1.018 193 I CA -0.479 60.838 61.300 0.028 0.000 1.173 193 I CB 1.053 39.068 38.000 0.025 0.000 1.326 193 I HN 0.596 nan 8.210 nan 0.000 0.462 194 E N 6.768 126.986 120.200 0.029 0.000 2.384 194 E HA 0.187 4.537 4.350 0.001 0.000 0.266 194 E C -0.814 175.805 176.600 0.031 0.000 1.012 194 E CA -0.368 56.050 56.400 0.030 0.000 0.901 194 E CB 0.790 30.512 29.700 0.036 0.000 0.967 194 E HN 0.369 nan 8.360 nan 0.000 0.435 195 I N 7.224 127.813 120.570 0.031 0.000 2.330 195 I HA 0.263 4.434 4.170 0.001 0.000 0.289 195 I C -2.025 174.124 176.117 0.052 0.000 1.001 195 I CA -2.736 58.588 61.300 0.040 0.000 1.193 195 I CB 0.693 38.708 38.000 0.026 0.000 1.345 195 I HN 0.496 nan 8.210 nan 0.000 0.461 196 P HA 0.062 nan 4.420 nan 0.000 0.269 196 P C 0.800 178.143 177.300 0.072 0.000 1.209 196 P CA -0.069 63.067 63.100 0.060 0.000 0.776 196 P CB 0.992 32.728 31.700 0.060 0.000 0.876 197 E N 2.712 122.947 120.200 0.060 0.000 2.082 197 E HA -0.329 4.021 4.350 0.001 0.000 0.215 197 E C 1.098 177.751 176.600 0.089 0.000 1.048 197 E CA 1.917 58.355 56.400 0.063 0.000 0.869 197 E CB -1.012 28.715 29.700 0.045 0.000 0.773 197 E HN 0.466 nan 8.360 nan 0.000 0.466 198 E N 1.053 121.304 120.200 0.084 0.000 2.273 198 E HA -0.165 4.186 4.350 0.001 0.000 0.198 198 E C 1.106 177.814 176.600 0.180 0.000 1.002 198 E CA 1.597 58.058 56.400 0.101 0.000 0.828 198 E CB -0.182 29.555 29.700 0.062 0.000 0.747 198 E HN 0.561 nan 8.360 nan 0.000 0.491 199 E N 0.116 120.440 120.200 0.208 0.000 2.569 199 E HA 0.099 4.449 4.350 0.001 0.000 0.205 199 E C 0.790 177.531 176.600 0.234 0.000 1.006 199 E CA 0.345 56.966 56.400 0.368 0.000 0.985 199 E CB 0.476 30.375 29.700 0.332 0.000 1.060 199 E HN 0.295 nan 8.360 nan 0.000 0.460 200 S N 0.114 115.914 115.700 0.167 0.000 2.465 200 S HA -0.237 4.234 4.470 0.001 0.000 0.241 200 S C 1.856 176.494 174.600 0.063 0.000 1.000 200 S CA 0.614 58.873 58.200 0.098 0.000 0.964 200 S CB -0.349 62.906 63.200 0.092 0.000 0.763 200 S HN 0.458 nan 8.310 nan 0.000 0.512 201 Y N 2.528 122.776 120.300 -0.086 0.000 2.293 201 Y HA 0.253 4.803 4.550 0.001 0.000 0.291 201 Y C 2.392 178.064 175.900 -0.379 0.000 1.137 201 Y CA 0.365 58.332 58.100 -0.221 0.000 1.202 201 Y CB -0.864 37.445 38.460 -0.251 0.000 0.990 201 Y HN 0.344 nan 8.280 nan 0.000 0.537 202 A N 0.085 122.585 122.820 -0.534 0.000 2.248 202 A HA 0.160 4.481 4.320 0.001 0.000 0.210 202 A C 2.195 179.603 177.584 -0.293 0.000 1.174 202 A CA 0.932 52.659 52.037 -0.515 0.000 0.750 202 A CB -1.234 17.590 19.000 -0.293 0.000 0.780 202 A HN 0.520 nan 8.150 nan 0.000 0.478 203 A N 0.015 122.698 122.820 -0.228 0.000 2.119 203 A HA -0.048 4.273 4.320 0.001 0.000 0.217 203 A C 1.142 178.601 177.584 -0.209 0.000 1.153 203 A CA 0.856 52.798 52.037 -0.159 0.000 0.692 203 A CB -0.336 18.612 19.000 -0.086 0.000 0.799 203 A HN 0.463 nan 8.150 nan 0.000 0.458 204 N N 0.245 118.762 118.700 -0.305 0.000 2.589 204 N HA 0.355 5.095 4.740 0.001 0.000 0.232 204 N C -1.117 174.218 175.510 -0.292 0.000 1.015 204 N CA -0.214 52.656 53.050 -0.299 0.000 0.931 204 N CB 0.013 38.281 38.487 -0.366 0.000 1.150 204 N HN 0.252 nan 8.380 nan 0.000 0.512 205 C N 2.470 121.653 119.300 -0.195 0.000 3.028 205 C HA 0.711 5.171 4.460 0.001 0.000 0.338 205 C C -0.137 174.800 174.990 -0.088 0.000 1.366 205 C CA -0.933 57.997 59.018 -0.147 0.000 1.610 205 C CB 1.024 28.682 27.740 -0.137 0.000 2.063 205 C HN 0.680 nan 8.230 nan 0.000 0.463 206 I N -1.259 119.279 120.570 -0.053 0.000 2.686 206 I HA 0.564 4.735 4.170 0.001 0.000 0.295 206 I C -1.469 174.655 176.117 0.012 0.000 1.114 206 I CA -0.506 60.801 61.300 0.011 0.000 1.038 206 I CB 1.522 39.541 38.000 0.032 0.000 1.238 206 I HN 0.845 nan 8.210 nan 0.000 0.420 207 W N 6.768 128.005 121.300 -0.106 0.000 2.335 207 W HA 0.714 5.375 4.660 0.001 0.000 0.307 207 W C -1.714 174.804 176.519 -0.003 0.000 1.117 207 W CA -0.548 56.695 57.345 -0.170 0.000 1.228 207 W CB 1.374 30.672 29.460 -0.271 0.000 1.240 207 W HN 0.349 nan 8.180 nan 0.000 0.468 208 V N 7.685 127.192 119.914 -0.678 0.000 2.443 208 V HA 0.150 4.271 4.120 0.001 0.000 0.293 208 V C -0.267 175.190 176.094 -1.062 0.000 1.021 208 V CA -1.280 60.678 62.300 -0.570 0.000 0.848 208 V CB 1.315 32.984 31.823 -0.256 0.000 0.998 208 V HN 0.651 nan 8.190 nan 0.000 0.424 209 N N 4.948 122.847 118.700 -1.336 0.000 2.696 209 N HA -0.205 4.535 4.740 0.001 0.000 0.271 209 N C 0.832 175.897 175.510 -0.741 0.000 0.997 209 N CA 1.227 53.727 53.050 -0.918 0.000 0.801 209 N CB -0.392 37.876 38.487 -0.365 0.000 0.913 209 N HN 0.882 nan 8.380 nan 0.000 0.557 210 E N -3.276 116.308 120.200 -1.027 0.000 3.799 210 E HA -0.259 4.091 4.350 0.001 0.000 0.320 210 E C 0.064 176.547 176.600 -0.195 0.000 0.760 210 E CA 1.261 57.530 56.400 -0.219 0.000 1.153 210 E CB -0.549 29.200 29.700 0.082 0.000 1.589 210 E HN 0.623 nan 8.360 nan 0.000 0.448 211 R N -0.021 120.214 120.500 -0.443 0.000 2.596 211 R HA 0.668 5.009 4.340 0.001 0.000 0.267 211 R C 0.254 176.345 176.300 -0.348 0.000 1.026 211 R CA -0.749 55.197 56.100 -0.256 0.000 1.087 211 R CB 1.349 31.505 30.300 -0.239 0.000 1.132 211 R HN -0.104 nan 8.270 nan 0.000 0.531 212 V N 3.160 122.952 119.914 -0.204 0.000 2.524 212 V HA 0.375 4.496 4.120 0.001 0.000 0.297 212 V C -0.085 175.934 176.094 -0.125 0.000 1.035 212 V CA -0.622 61.549 62.300 -0.215 0.000 0.867 212 V CB 1.869 33.539 31.823 -0.255 0.000 1.004 212 V HN 0.550 nan 8.190 nan 0.000 0.426 213 I N 6.717 127.220 120.570 -0.111 0.000 2.353 213 I HA 0.616 4.786 4.170 0.001 0.000 0.293 213 I C 0.110 176.201 176.117 -0.043 0.000 0.992 213 I CA -0.189 61.076 61.300 -0.059 0.000 1.268 213 I CB 1.350 39.324 38.000 -0.044 0.000 1.387 213 I HN 0.705 nan 8.210 nan 0.000 0.478 214 M N 7.316 126.902 119.600 -0.023 0.000 2.664 214 M HA 0.700 5.180 4.480 0.001 0.000 0.279 214 M C -2.970 173.330 176.300 -0.000 0.000 1.275 214 M CA -1.980 53.292 55.300 -0.046 0.000 0.829 214 M CB 2.558 35.133 32.600 -0.041 0.000 1.727 214 M HN 0.033 nan 8.290 nan 0.000 0.459 215 P HA 0.244 nan 4.420 nan 0.000 0.274 215 P C -0.913 176.542 177.300 0.258 0.000 1.231 215 P CA -0.104 63.057 63.100 0.102 0.000 0.790 215 P CB 0.740 32.458 31.700 0.030 0.000 0.951 216 A N 1.410 124.395 122.820 0.274 0.000 2.340 216 A HA 0.556 4.876 4.320 0.001 0.000 0.268 216 A C 1.231 178.982 177.584 0.279 0.000 1.100 216 A CA 0.302 52.476 52.037 0.230 0.000 0.803 216 A CB -0.778 18.308 19.000 0.143 0.000 1.043 216 A HN 0.840 nan 8.150 nan 0.000 0.488 217 G N -0.531 108.340 108.800 0.117 0.000 2.144 217 G HA2 -0.187 3.773 3.960 0.001 0.000 0.218 217 G HA3 -0.187 3.773 3.960 0.001 0.000 0.218 217 G C -0.337 174.272 174.900 -0.484 0.000 0.988 217 G CA 0.466 45.475 45.100 -0.151 0.000 0.659 217 G HN 0.894 nan 8.290 nan 0.000 0.522 218 Y N 0.234 120.570 120.300 0.061 0.000 2.562 218 Y HA 0.335 4.886 4.550 0.000 0.000 0.363 218 Y C -0.793 175.131 175.900 0.040 0.000 0.991 218 Y CA -1.847 56.287 58.100 0.057 0.000 1.121 218 Y CB 1.032 39.533 38.460 0.069 0.000 1.159 218 Y HN 0.093 nan 8.280 nan 0.000 0.651 219 P HA -0.281 nan 4.420 nan 0.000 0.213 219 P C 1.090 178.430 177.300 0.067 0.000 1.176 219 P CA 1.944 65.077 63.100 0.056 0.000 0.919 219 P CB 0.441 32.152 31.700 0.019 0.000 0.791 220 R N -0.519 120.018 120.500 0.062 0.000 2.143 220 R HA -0.137 4.203 4.340 0.001 0.000 0.239 220 R C 2.585 178.928 176.300 0.072 0.000 1.126 220 R CA 2.450 58.586 56.100 0.061 0.000 0.927 220 R CB -2.104 28.232 30.300 0.060 0.000 0.860 220 R HN 0.242 nan 8.270 nan 0.000 0.433 221 T N 1.167 115.779 114.554 0.097 0.000 2.720 221 T HA -0.178 4.173 4.350 0.001 0.000 0.268 221 T C 1.833 176.579 174.700 0.076 0.000 1.037 221 T CA 1.388 63.540 62.100 0.086 0.000 1.144 221 T CB -0.261 68.669 68.868 0.103 0.000 0.864 221 T HN 0.251 nan 8.240 nan 0.000 0.444 222 R N 1.386 121.942 120.500 0.094 0.000 2.083 222 R HA -0.152 4.189 4.340 0.001 0.000 0.237 222 R C 2.225 178.565 176.300 0.067 0.000 1.137 222 R CA 2.073 58.220 56.100 0.080 0.000 0.951 222 R CB -0.711 29.641 30.300 0.087 0.000 0.851 222 R HN 0.317 nan 8.270 nan 0.000 0.434 223 E N 1.140 121.377 120.200 0.061 0.000 2.035 223 E HA -0.200 4.150 4.350 0.001 0.000 0.204 223 E C 1.907 178.541 176.600 0.057 0.000 1.025 223 E CA 2.301 58.732 56.400 0.052 0.000 0.835 223 E CB -0.219 29.507 29.700 0.043 0.000 0.764 223 E HN 0.415 nan 8.360 nan 0.000 0.457 224 K N -0.155 120.279 120.400 0.057 0.000 2.127 224 K HA -0.176 4.144 4.320 0.001 0.000 0.208 224 K C 2.292 178.943 176.600 0.085 0.000 1.047 224 K CA 1.754 58.078 56.287 0.061 0.000 0.927 224 K CB -0.354 32.179 32.500 0.055 0.000 0.716 224 K HN 0.279 nan 8.250 nan 0.000 0.450 225 I N 0.536 121.164 120.570 0.096 0.000 2.233 225 I HA -0.222 3.948 4.170 0.001 0.000 0.243 225 I C 2.549 178.779 176.117 0.188 0.000 1.093 225 I CA 0.979 62.373 61.300 0.156 0.000 1.380 225 I CB -0.495 37.567 38.000 0.102 0.000 1.067 225 I HN 0.140 nan 8.210 nan 0.000 0.413 226 A N 1.037 123.927 122.820 0.117 0.000 1.940 226 A HA -0.280 4.040 4.320 0.001 0.000 0.219 226 A C 2.306 179.928 177.584 0.063 0.000 1.176 226 A CA 2.031 54.123 52.037 0.091 0.000 0.631 226 A CB -0.651 18.384 19.000 0.060 0.000 0.814 226 A HN 0.325 nan 8.150 nan 0.000 0.446 227 R N 0.147 120.681 120.500 0.057 0.000 2.179 227 R HA -0.188 4.152 4.340 0.001 0.000 0.238 227 R C 1.709 178.013 176.300 0.006 0.000 1.119 227 R CA 2.376 58.495 56.100 0.032 0.000 0.915 227 R CB -1.034 29.290 30.300 0.040 0.000 0.870 227 R HN 0.485 nan 8.270 nan 0.000 0.432 228 L N -0.356 120.877 121.223 0.017 0.000 2.661 228 L HA 0.005 4.345 4.340 0.001 0.000 0.236 228 L C 1.342 178.068 176.870 -0.240 0.000 1.176 228 L CA 0.865 55.653 54.840 -0.087 0.000 0.836 228 L CB -0.644 41.398 42.059 -0.028 0.000 0.960 228 L HN 0.806 nan 8.230 nan 0.000 0.455 229 G N -1.752 106.974 108.800 -0.124 0.000 2.136 229 G HA2 -0.302 3.658 3.960 0.001 0.000 0.242 229 G HA3 -0.302 3.658 3.960 0.001 0.000 0.242 229 G C -0.112 174.718 174.900 -0.116 0.000 0.989 229 G CA -0.466 44.559 45.100 -0.124 0.000 0.682 229 G HN 0.259 nan 8.290 nan 0.000 0.522 230 Y N -0.465 119.860 120.300 0.041 0.000 2.304 230 Y HA 0.625 5.175 4.550 0.000 0.000 0.328 230 Y C 1.155 177.055 175.900 0.000 0.000 1.123 230 Y CA -1.079 57.040 58.100 0.033 0.000 1.218 230 Y CB 0.802 39.288 38.460 0.044 0.000 1.207 230 Y HN 0.027 nan 8.280 nan 0.000 0.495 231 R N 2.326 122.910 120.500 0.140 0.000 2.853 231 R HA 0.190 4.530 4.340 0.001 0.000 0.238 231 R C -0.988 175.336 176.300 0.039 0.000 1.538 231 R CA -0.210 55.923 56.100 0.055 0.000 1.166 231 R CB -1.057 29.250 30.300 0.012 0.000 1.201 231 R HN 0.466 nan 8.270 nan 0.000 0.606 232 V N 4.783 124.731 119.914 0.057 0.000 2.872 232 V HA 0.055 4.175 4.120 0.001 0.000 0.307 232 V C 0.884 176.980 176.094 0.004 0.000 1.072 232 V CA 0.374 62.692 62.300 0.030 0.000 1.148 232 V CB 0.589 32.441 31.823 0.048 0.000 0.954 232 V HN 0.529 nan 8.190 nan 0.000 0.490 233 I N 3.664 124.227 120.570 -0.011 0.000 2.500 233 I HA 0.380 4.550 4.170 0.001 0.000 0.286 233 I C -0.227 175.894 176.117 0.007 0.000 1.063 233 I CA -0.410 60.883 61.300 -0.012 0.000 1.062 233 I CB 1.847 39.822 38.000 -0.041 0.000 1.223 233 I HN 0.616 nan 8.210 nan 0.000 0.435 234 E N 5.450 125.666 120.200 0.027 0.000 2.227 234 E HA 0.567 4.917 4.350 0.001 0.000 0.282 234 E C -1.136 175.500 176.600 0.061 0.000 1.015 234 E CA -0.599 55.833 56.400 0.053 0.000 0.823 234 E CB 2.650 32.391 29.700 0.067 0.000 1.081 234 E HN 0.232 nan 8.360 nan 0.000 0.396 235 V N 2.655 122.619 119.914 0.083 0.000 2.577 235 V HA 0.098 4.218 4.120 0.001 0.000 0.303 235 V C -0.659 175.509 176.094 0.122 0.000 1.042 235 V CA -0.986 61.372 62.300 0.097 0.000 0.872 235 V CB 2.032 33.930 31.823 0.124 0.000 0.998 235 V HN 0.642 nan 8.190 nan 0.000 0.423 236 D N 3.033 123.508 120.400 0.124 0.000 2.325 236 D HA 0.318 4.959 4.640 0.001 0.000 0.251 236 D C 1.022 177.428 176.300 0.177 0.000 1.196 236 D CA 0.366 54.459 54.000 0.155 0.000 0.866 236 D CB 1.510 42.383 40.800 0.122 0.000 1.101 236 D HN 0.760 nan 8.370 nan 0.000 0.476 237 T N -0.467 114.227 114.554 0.235 0.000 3.084 237 T HA 0.047 4.398 4.350 0.001 0.000 0.270 237 T C 1.771 176.677 174.700 0.343 0.000 1.008 237 T CA 0.343 62.633 62.100 0.317 0.000 0.900 237 T CB -0.303 68.715 68.868 0.249 0.000 1.084 237 T HN 0.274 nan 8.240 nan 0.000 0.538 238 S N 2.852 118.678 115.700 0.211 0.000 2.426 238 S HA -0.351 4.119 4.470 0.001 0.000 0.253 238 S C 1.766 176.386 174.600 0.033 0.000 1.104 238 S CA 1.782 60.032 58.200 0.084 0.000 1.158 238 S CB -0.836 62.396 63.200 0.054 0.000 1.043 238 S HN 0.541 nan 8.310 nan 0.000 0.443 239 E N 0.603 120.814 120.200 0.019 0.000 2.265 239 E HA -0.078 4.273 4.350 0.001 0.000 0.196 239 E C 1.702 178.145 176.600 -0.261 0.000 0.996 239 E CA 1.148 57.457 56.400 -0.152 0.000 0.832 239 E CB -0.425 29.121 29.700 -0.258 0.000 0.756 239 E HN 0.882 nan 8.360 nan 0.000 0.491 240 Y N 0.142 120.498 120.300 0.093 0.000 2.476 240 Y HA 0.109 4.659 4.550 0.001 0.000 0.283 240 Y C 2.437 178.435 175.900 0.164 0.000 1.109 240 Y CA 0.325 58.547 58.100 0.202 0.000 1.246 240 Y CB -0.073 38.556 38.460 0.281 0.000 1.068 240 Y HN -0.069 nan 8.280 nan 0.000 0.552 241 R N 1.301 121.899 120.500 0.163 0.000 2.152 241 R HA -0.146 4.195 4.340 0.001 0.000 0.232 241 R C 1.615 177.861 176.300 -0.090 0.000 1.117 241 R CA 1.333 57.376 56.100 -0.094 0.000 0.981 241 R CB -0.054 29.929 30.300 -0.529 0.000 0.870 241 R HN 0.227 nan 8.270 nan 0.000 0.451 242 K N 0.473 120.836 120.400 -0.063 0.000 2.280 242 K HA -0.086 4.234 4.320 0.001 0.000 0.202 242 K C 1.223 177.803 176.600 -0.033 0.000 1.047 242 K CA 1.322 57.560 56.287 -0.081 0.000 0.942 242 K CB 0.033 32.482 32.500 -0.085 0.000 0.739 242 K HN 0.452 nan 8.250 nan 0.000 0.457 243 I N -2.239 118.360 120.570 0.048 0.000 3.176 243 I HA 0.209 4.380 4.170 0.001 0.000 0.339 243 I C -1.316 174.853 176.117 0.086 0.000 1.505 243 I CA -0.587 60.769 61.300 0.093 0.000 0.969 243 I CB 0.340 38.443 38.000 0.171 0.000 1.636 243 I HN -0.054 nan 8.210 nan 0.000 0.523 244 D N 1.144 121.565 120.400 0.036 0.000 2.751 244 D HA -0.149 4.491 4.640 0.001 0.000 0.233 244 D C 0.476 176.718 176.300 -0.097 0.000 1.149 244 D CA 1.178 55.180 54.000 0.004 0.000 0.682 244 D CB -1.320 39.467 40.800 -0.022 0.000 1.068 244 D HN 0.762 nan 8.370 nan 0.000 0.429 245 G N -1.080 107.720 108.800 0.001 0.000 2.482 245 G HA2 0.733 4.694 3.960 0.001 0.000 0.317 245 G HA3 0.733 4.694 3.960 0.001 0.000 0.317 245 G C 0.144 175.145 174.900 0.169 0.000 1.241 245 G CA 0.008 44.987 45.100 -0.202 0.000 0.967 245 G HN 0.377 nan 8.290 nan 0.000 0.482 246 G N -1.217 107.572 108.800 -0.017 0.000 2.827 246 G HA2 0.589 4.549 3.960 0.001 0.000 0.296 246 G HA3 0.589 4.549 3.960 0.001 0.000 0.296 246 G C 1.118 175.918 174.900 -0.168 0.000 1.362 246 G CA 0.459 45.519 45.100 -0.067 0.000 0.809 246 G HN 1.369 nan 8.290 nan 0.000 0.522 247 V N -0.931 118.857 119.914 -0.210 0.000 2.324 247 V HA -0.157 3.964 4.120 0.001 0.000 0.250 247 V C 2.800 178.864 176.094 -0.049 0.000 1.060 247 V CA 3.080 65.284 62.300 -0.159 0.000 1.042 247 V CB -1.190 30.618 31.823 -0.025 0.000 0.650 247 V HN 1.064 nan 8.190 nan 0.000 0.450 248 S N -0.258 115.399 115.700 -0.071 0.000 2.387 248 S HA -0.189 4.282 4.470 0.001 0.000 0.226 248 S C 1.929 176.524 174.600 -0.009 0.000 1.026 248 S CA 1.488 59.673 58.200 -0.025 0.000 0.972 248 S CB -1.284 61.883 63.200 -0.055 0.000 0.814 248 S HN 0.695 nan 8.310 nan 0.000 0.477 249 C N 1.684 120.952 119.300 -0.054 0.000 2.419 249 C HA 0.197 4.658 4.460 0.001 0.000 0.281 249 C C 2.297 177.400 174.990 0.188 0.000 1.336 249 C CA 0.560 59.566 59.018 -0.020 0.000 1.770 249 C CB -1.467 26.100 27.740 -0.288 0.000 1.929 249 C HN 0.619 nan 8.230 nan 0.000 0.509 250 M N 1.245 120.908 119.600 0.104 0.000 2.571 250 M HA 0.102 4.582 4.480 0.001 0.000 0.235 250 M C 0.342 176.753 176.300 0.185 0.000 1.216 250 M CA 0.345 55.692 55.300 0.078 0.000 0.979 250 M CB -0.374 31.991 32.600 -0.392 0.000 1.616 250 M HN 0.533 nan 8.290 nan 0.000 0.469 251 S N -0.691 115.104 115.700 0.158 0.000 2.622 251 S HA 0.571 5.041 4.470 0.001 0.000 0.275 251 S C -1.519 173.110 174.600 0.048 0.000 1.112 251 S CA -1.180 57.090 58.200 0.117 0.000 0.837 251 S CB 1.475 64.746 63.200 0.119 0.000 1.082 251 S HN 0.053 nan 8.310 nan 0.000 0.456 252 L N 1.429 122.661 121.223 0.016 0.000 2.322 252 L HA 0.677 5.018 4.340 0.001 0.000 0.281 252 L C -0.140 176.658 176.870 -0.119 0.000 1.014 252 L CA -0.263 54.597 54.840 0.033 0.000 0.815 252 L CB 1.451 43.597 42.059 0.145 0.000 1.247 252 L HN 0.830 nan 8.230 nan 0.000 0.421 253 R N 4.681 125.041 120.500 -0.234 0.000 2.480 253 R HA 0.806 5.146 4.340 0.001 0.000 0.306 253 R C -1.182 174.681 176.300 -0.728 0.000 0.958 253 R CA -0.476 55.156 56.100 -0.780 0.000 0.861 253 R CB 1.765 31.367 30.300 -1.164 0.000 1.171 253 R HN 0.509 nan 8.270 nan 0.000 0.445 254 F N 0.000 119.613 119.950 -0.562 0.000 2.286 254 F HA 0.000 4.527 4.527 0.001 0.000 0.279 254 F CA 0.000 57.977 58.000 -0.038 0.000 1.383 254 F CB 0.000 39.052 39.000 0.087 0.000 1.145 254 F HN 0.000 nan 8.300 nan 0.000 0.574