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 1my0_1_A DATA FIRST_RESID 4 DATA SEQUENCE KTVVVTTILE SPYVMMKKNH EMLEGNERYE GYCVDLAAEI AKHCGFKYKL DATA SEQUENCE TIVGDGKYGA RDADTKIWNG MVGELVYGKA DIAIAPLTIT LVREEVIDFS DATA SEQUENCE KPFMSLGISI MIKKGTPIES AEDLSKQTEI AYGTLDSGST KEFFRRSKIA DATA SEQUENCE VFDKMWTYMR SAEPSVFVRT TAEGVARVRK SKGKYAYLLE STMNEYIEQR DATA SEQUENCE KPcDTMKVGG NLDSKGYGIA TPKGSSLGNA VNLAVLKLNE QGLLDKLKNK DATA SEQUENCE WWYDKGEc 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.610 176.600 0.017 0.000 0.988 4 K CA 0.000 56.292 56.287 0.008 0.000 0.838 4 K CB 0.000 32.509 32.500 0.015 0.000 1.064 5 T N 3.845 118.413 114.554 0.023 0.000 2.817 5 T HA 0.253 4.602 4.350 -0.000 0.000 0.295 5 T C 0.237 174.947 174.700 0.016 0.000 0.958 5 T CA -0.046 62.081 62.100 0.045 0.000 1.157 5 T CB 0.624 69.511 68.868 0.032 0.000 0.898 5 T HN -0.025 nan 8.240 nan 0.000 0.536 6 V N 5.275 125.201 119.914 0.019 0.000 2.508 6 V HA 0.087 4.207 4.120 -0.000 0.000 0.281 6 V C 0.548 176.649 176.094 0.012 0.000 1.041 6 V CA -0.500 61.747 62.300 -0.089 0.000 1.016 6 V CB 0.907 32.492 31.823 -0.397 0.000 0.984 6 V HN 0.655 nan 8.190 nan 0.000 0.478 7 V N 6.748 126.647 119.914 -0.025 0.000 2.427 7 V HA 0.180 4.300 4.120 -0.000 0.000 0.268 7 V C 0.188 176.280 176.094 -0.004 0.000 1.046 7 V CA -0.222 62.080 62.300 0.003 0.000 0.970 7 V CB 1.274 33.088 31.823 -0.015 0.000 1.001 7 V HN 0.614 nan 8.190 nan 0.000 0.476 8 V N 4.595 124.536 119.914 0.045 0.000 2.370 8 V HA 0.325 4.444 4.120 -0.000 0.000 0.279 8 V C 0.493 176.574 176.094 -0.021 0.000 1.029 8 V CA -0.176 62.137 62.300 0.021 0.000 0.870 8 V CB 1.668 33.545 31.823 0.090 0.000 0.984 8 V HN 0.909 nan 8.190 nan 0.000 0.451 9 T N 3.889 118.411 114.554 -0.052 0.000 2.875 9 T HA 0.604 4.954 4.350 -0.000 0.000 0.284 9 T C -0.191 174.450 174.700 -0.098 0.000 0.995 9 T CA 0.086 62.142 62.100 -0.074 0.000 1.060 9 T CB 1.319 70.145 68.868 -0.071 0.000 0.967 9 T HN 0.923 nan 8.240 nan 0.000 0.476 10 T N 3.336 117.809 114.554 -0.135 0.000 2.681 10 T HA 0.688 5.038 4.350 -0.000 0.000 0.296 10 T C -1.698 172.882 174.700 -0.200 0.000 1.157 10 T CA -0.678 61.325 62.100 -0.161 0.000 1.025 10 T CB 1.140 69.906 68.868 -0.170 0.000 1.441 10 T HN 0.685 nan 8.240 nan 0.000 0.504 11 I N 1.204 121.642 120.570 -0.221 0.000 2.769 11 I HA 0.541 4.710 4.170 -0.000 0.000 0.298 11 I C -1.163 174.854 176.117 -0.167 0.000 1.128 11 I CA -1.297 59.858 61.300 -0.241 0.000 1.031 11 I CB 1.772 39.515 38.000 -0.428 0.000 1.235 11 I HN 0.576 nan 8.210 nan 0.000 0.423 12 L N 5.935 127.084 121.223 -0.123 0.000 2.462 12 L HA 0.290 4.629 4.340 -0.000 0.000 0.283 12 L C -0.682 176.176 176.870 -0.021 0.000 1.166 12 L CA 0.277 55.079 54.840 -0.062 0.000 0.964 12 L CB -0.239 41.801 42.059 -0.032 0.000 1.294 12 L HN 0.482 nan 8.230 nan 0.000 0.449 13 E N 1.921 122.124 120.200 0.004 0.000 2.283 13 E HA 0.272 4.622 4.350 -0.000 0.000 0.258 13 E C -0.944 175.680 176.600 0.040 0.000 0.893 13 E CA -0.344 56.102 56.400 0.076 0.000 0.798 13 E CB 1.419 31.210 29.700 0.153 0.000 1.242 13 E HN 0.315 nan 8.360 nan 0.000 0.414 14 S N 5.618 121.297 115.700 -0.035 0.000 2.564 14 S HA 0.235 4.705 4.470 -0.000 0.000 0.278 14 S C -1.845 172.364 174.600 -0.652 0.000 1.333 14 S CA -0.800 57.254 58.200 -0.244 0.000 1.048 14 S CB 0.903 64.061 63.200 -0.070 0.000 0.900 14 S HN 0.520 nan 8.310 nan 0.000 0.505 15 P HA 0.181 nan 4.420 nan 0.000 0.259 15 P C -0.067 176.718 177.300 -0.859 0.000 1.530 15 P CA -0.009 62.489 63.100 -1.004 0.000 1.022 15 P CB -0.003 30.945 31.700 -1.253 0.000 1.514 16 Y N 0.204 120.257 120.300 -0.411 0.000 2.153 16 Y HA 0.005 4.555 4.550 -0.000 0.000 0.289 16 Y C 1.448 177.185 175.900 -0.273 0.000 1.127 16 Y CA 1.139 59.098 58.100 -0.235 0.000 1.131 16 Y CB -0.173 38.223 38.460 -0.107 0.000 0.995 16 Y HN -0.244 nan 8.280 nan 0.000 0.505 17 V N 1.089 120.953 119.914 -0.083 0.000 2.668 17 V HA 0.400 4.520 4.120 -0.000 0.000 0.304 17 V C -0.678 175.371 176.094 -0.076 0.000 1.071 17 V CA -0.924 61.308 62.300 -0.113 0.000 0.894 17 V CB 1.842 33.592 31.823 -0.123 0.000 1.008 17 V HN 0.082 nan 8.190 nan 0.000 0.425 18 M N 4.443 124.025 119.600 -0.030 0.000 2.569 18 M HA 0.644 5.124 4.480 -0.000 0.000 0.279 18 M C -1.089 175.278 176.300 0.112 0.000 1.253 18 M CA -0.768 54.548 55.300 0.026 0.000 0.867 18 M CB 2.436 35.031 32.600 -0.008 0.000 1.727 18 M HN 0.320 nan 8.290 nan 0.000 0.467 19 M N 1.765 121.410 119.600 0.074 0.000 2.217 19 M HA 0.333 4.813 4.480 -0.000 0.000 0.354 19 M C -0.246 176.096 176.300 0.070 0.000 1.225 19 M CA 0.143 55.441 55.300 -0.004 0.000 1.137 19 M CB 0.084 32.580 32.600 -0.174 0.000 1.576 19 M HN 0.549 nan 8.290 nan 0.000 0.461 20 K N 2.007 122.453 120.400 0.077 0.000 2.258 20 K HA 0.075 4.395 4.320 -0.000 0.000 0.264 20 K C 1.011 177.699 176.600 0.146 0.000 1.007 20 K CA -0.180 56.172 56.287 0.109 0.000 0.941 20 K CB 0.975 33.524 32.500 0.082 0.000 0.966 20 K HN 0.483 nan 8.250 nan 0.000 0.480 21 K N 1.231 121.694 120.400 0.104 0.000 2.127 21 K HA -0.195 4.125 4.320 -0.000 0.000 0.208 21 K C 0.984 177.597 176.600 0.022 0.000 1.047 21 K CA 1.694 58.027 56.287 0.077 0.000 0.927 21 K CB -0.136 32.395 32.500 0.052 0.000 0.716 21 K HN 0.587 nan 8.250 nan 0.000 0.450 22 N N 0.666 119.365 118.700 -0.001 0.000 2.380 22 N HA -0.021 4.719 4.740 -0.000 0.000 0.255 22 N C 0.732 176.174 175.510 -0.114 0.000 1.158 22 N CA -0.071 52.933 53.050 -0.077 0.000 0.878 22 N CB -0.263 38.200 38.487 -0.041 0.000 1.138 22 N HN 0.412 nan 8.380 nan 0.000 0.509 23 H N -0.610 118.427 119.070 -0.056 0.000 2.422 23 H HA 0.018 4.573 4.556 -0.000 0.000 0.298 23 H C 1.517 176.791 175.328 -0.089 0.000 1.098 23 H CA 1.247 57.234 56.048 -0.103 0.000 1.315 23 H CB 0.054 29.724 29.762 -0.154 0.000 1.382 23 H HN 0.104 nan 8.280 nan 0.000 0.523 24 E N 0.485 120.264 120.200 -0.702 0.000 2.209 24 E HA -0.123 4.227 4.350 -0.000 0.000 0.196 24 E C 0.978 177.482 176.600 -0.159 0.000 0.993 24 E CA 0.939 57.102 56.400 -0.394 0.000 0.819 24 E CB 0.020 29.481 29.700 -0.399 0.000 0.745 24 E HN 0.528 nan 8.360 nan 0.000 0.477 25 M N 0.182 119.700 119.600 -0.136 0.000 2.419 25 M HA 0.253 4.733 4.480 -0.000 0.000 0.252 25 M C 0.250 176.520 176.300 -0.050 0.000 1.143 25 M CA -0.063 55.192 55.300 -0.075 0.000 0.985 25 M CB -0.032 32.529 32.600 -0.066 0.000 1.489 25 M HN -0.111 nan 8.290 nan 0.000 0.484 26 L N -0.329 120.866 121.223 -0.047 0.000 2.286 26 L HA 0.553 4.893 4.340 -0.000 0.000 0.265 26 L C 0.204 177.054 176.870 -0.034 0.000 1.012 26 L CA -0.835 53.984 54.840 -0.034 0.000 0.818 26 L CB 1.632 43.671 42.059 -0.033 0.000 1.337 26 L HN -0.010 nan 8.230 nan 0.000 0.438 27 E N 0.032 120.212 120.200 -0.033 0.000 2.288 27 E HA 0.467 4.817 4.350 -0.000 0.000 0.268 27 E C 0.135 176.715 176.600 -0.032 0.000 0.885 27 E CA 0.006 56.388 56.400 -0.030 0.000 0.767 27 E CB 1.997 31.685 29.700 -0.021 0.000 1.220 27 E HN 0.734 nan 8.360 nan 0.000 0.427 28 G N 3.528 112.315 108.800 -0.021 0.000 2.634 28 G HA2 -0.420 3.540 3.960 -0.000 0.000 0.309 28 G HA3 -0.420 3.540 3.960 -0.000 0.000 0.309 28 G C 0.837 175.755 174.900 0.031 0.000 1.265 28 G CA 0.661 45.763 45.100 0.002 0.000 0.998 28 G HN 0.576 nan 8.290 nan 0.000 0.551 29 N N 1.667 120.390 118.700 0.039 0.000 2.289 29 N HA -0.043 4.696 4.740 -0.000 0.000 0.184 29 N C 1.906 177.483 175.510 0.111 0.000 1.016 29 N CA 1.535 54.661 53.050 0.126 0.000 0.872 29 N CB -0.278 38.209 38.487 0.000 0.000 0.973 29 N HN 0.622 nan 8.380 nan 0.000 0.433 30 E N 0.809 121.022 120.200 0.021 0.000 2.409 30 E HA -0.086 4.264 4.350 -0.000 0.000 0.198 30 E C 1.609 178.183 176.600 -0.043 0.000 1.024 30 E CA 0.324 56.730 56.400 0.010 0.000 0.861 30 E CB -0.167 29.531 29.700 -0.003 0.000 0.788 30 E HN 0.454 nan 8.360 nan 0.000 0.521 31 R N -0.289 120.103 120.500 -0.180 0.000 2.189 31 R HA -0.038 4.301 4.340 -0.000 0.000 0.223 31 R C 0.269 176.290 176.300 -0.466 0.000 1.092 31 R CA 0.696 56.573 56.100 -0.372 0.000 0.989 31 R CB 0.021 29.925 30.300 -0.660 0.000 0.876 31 R HN 0.154 nan 8.270 nan 0.000 0.457 32 Y N 0.278 120.595 120.300 0.028 0.000 2.567 32 Y HA 0.325 4.875 4.550 -0.000 0.000 0.333 32 Y C 0.114 176.026 175.900 0.019 0.000 1.106 32 Y CA -1.392 56.711 58.100 0.006 0.000 1.157 32 Y CB 1.286 39.737 38.460 -0.015 0.000 1.277 32 Y HN -0.017 nan 8.280 nan 0.000 0.490 33 E N -0.210 120.084 120.200 0.156 0.000 2.412 33 E HA 0.799 5.149 4.350 -0.000 0.000 0.279 33 E C -0.797 175.655 176.600 -0.246 0.000 0.984 33 E CA -1.206 55.232 56.400 0.063 0.000 0.788 33 E CB 2.518 32.333 29.700 0.191 0.000 1.277 33 E HN 0.935 nan 8.360 nan 0.000 0.455 34 G N 0.101 108.507 108.800 -0.655 0.000 2.369 34 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.307 34 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.307 34 G C -0.622 173.556 174.900 -1.205 0.000 1.327 34 G CA -0.319 43.893 45.100 -1.480 0.000 0.963 34 G HN 0.609 nan 8.290 nan 0.000 0.590 35 Y N -0.056 119.413 120.300 -1.386 0.000 2.128 35 Y HA -0.146 4.404 4.550 -0.000 0.000 0.284 35 Y C 2.990 178.791 175.900 -0.165 0.000 1.154 35 Y CA 3.157 60.937 58.100 -0.533 0.000 1.149 35 Y CB -0.429 37.913 38.460 -0.198 0.000 0.976 35 Y HN 0.551 nan 8.280 nan 0.000 0.505 36 C N -1.066 118.315 119.300 0.135 0.000 2.446 36 C HA -0.058 4.402 4.460 -0.000 0.000 0.279 36 C C 2.760 177.702 174.990 -0.079 0.000 1.366 36 C CA 0.781 59.834 59.018 0.058 0.000 1.763 36 C CB -1.118 26.693 27.740 0.118 0.000 1.929 36 C HN 0.501 nan 8.230 nan 0.000 0.509 37 V N 1.074 120.933 119.914 -0.091 0.000 2.358 37 V HA -0.166 3.954 4.120 -0.000 0.000 0.246 37 V C 2.096 178.182 176.094 -0.013 0.000 1.047 37 V CA 2.109 64.394 62.300 -0.025 0.000 1.035 37 V CB -0.605 31.221 31.823 0.006 0.000 0.658 37 V HN 0.431 nan 8.190 nan 0.000 0.452 38 D N -0.096 120.281 120.400 -0.038 0.000 2.117 38 D HA -0.126 4.514 4.640 -0.000 0.000 0.198 38 D C 1.918 178.153 176.300 -0.108 0.000 0.982 38 D CA 1.013 55.011 54.000 -0.004 0.000 0.828 38 D CB -0.247 40.605 40.800 0.087 0.000 0.967 38 D HN 0.318 nan 8.370 nan 0.000 0.464 39 L N 0.810 121.898 121.223 -0.225 0.000 2.056 39 L HA -0.006 4.334 4.340 -0.000 0.000 0.207 39 L C 2.076 178.811 176.870 -0.224 0.000 1.078 39 L CA 1.578 56.255 54.840 -0.272 0.000 0.749 39 L CB -0.798 41.022 42.059 -0.398 0.000 0.901 39 L HN -0.032 nan 8.230 nan 0.000 0.433 40 A N -0.423 122.267 122.820 -0.217 0.000 1.908 40 A HA -0.137 4.183 4.320 -0.000 0.000 0.218 40 A C 2.458 179.774 177.584 -0.447 0.000 1.181 40 A CA 1.861 53.704 52.037 -0.324 0.000 0.627 40 A CB -1.169 17.661 19.000 -0.282 0.000 0.818 40 A HN 0.564 nan 8.150 nan 0.000 0.445 41 A N -0.646 122.051 122.820 -0.205 0.000 1.902 41 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 41 A C 1.998 179.510 177.584 -0.119 0.000 1.181 41 A CA 1.718 53.712 52.037 -0.072 0.000 0.623 41 A CB -0.376 18.669 19.000 0.075 0.000 0.818 41 A HN 0.468 nan 8.150 nan 0.000 0.443 42 E N -0.158 119.984 120.200 -0.097 0.000 2.072 42 E HA -0.098 4.252 4.350 -0.000 0.000 0.190 42 E C 2.082 178.674 176.600 -0.013 0.000 0.982 42 E CA 0.702 57.096 56.400 -0.010 0.000 0.803 42 E CB -0.322 29.385 29.700 0.010 0.000 0.755 42 E HN 0.535 nan 8.360 nan 0.000 0.453 43 I N 1.255 121.739 120.570 -0.143 0.000 2.208 43 I HA -0.236 3.934 4.170 -0.000 0.000 0.245 43 I C 2.418 178.314 176.117 -0.369 0.000 1.097 43 I CA 1.137 62.340 61.300 -0.161 0.000 1.363 43 I CB -1.392 36.523 38.000 -0.141 0.000 1.051 43 I HN -0.051 nan 8.210 nan 0.000 0.413 44 A N 0.841 123.278 122.820 -0.638 0.000 1.902 44 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 44 A C 2.367 179.562 177.584 -0.648 0.000 1.181 44 A CA 1.539 52.888 52.037 -1.147 0.000 0.623 44 A CB -0.469 18.028 19.000 -0.838 0.000 0.818 44 A HN 0.369 nan 8.150 nan 0.000 0.443 45 K N -1.113 119.084 120.400 -0.338 0.000 2.026 45 K HA -0.137 4.183 4.320 -0.000 0.000 0.208 45 K C 1.955 178.377 176.600 -0.297 0.000 1.048 45 K CA 1.455 57.581 56.287 -0.268 0.000 0.929 45 K CB -0.354 31.995 32.500 -0.251 0.000 0.713 45 K HN 0.609 nan 8.250 nan 0.000 0.439 46 H N -0.629 118.335 119.070 -0.176 0.000 2.462 46 H HA -0.005 4.551 4.556 -0.000 0.000 0.292 46 H C 1.827 177.096 175.328 -0.098 0.000 1.049 46 H CA 0.913 56.894 56.048 -0.113 0.000 1.334 46 H CB 0.171 29.881 29.762 -0.088 0.000 1.404 46 H HN 0.247 nan 8.280 nan 0.000 0.544 47 C N -0.374 118.887 119.300 -0.066 0.000 2.780 47 C HA 0.285 4.745 4.460 -0.000 0.000 0.267 47 C C 1.484 176.487 174.990 0.021 0.000 1.266 47 C CA 0.496 59.523 59.018 0.016 0.000 1.709 47 C CB -0.327 27.495 27.740 0.137 0.000 1.975 47 C HN 0.761 nan 8.230 nan 0.000 0.582 48 G N 2.003 110.731 108.800 -0.120 0.000 2.368 48 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.290 48 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.290 48 G C -0.443 174.507 174.900 0.083 0.000 1.098 48 G CA 0.479 45.553 45.100 -0.043 0.000 1.073 48 G HN 0.821 nan 8.290 nan 0.000 0.511 49 F N -1.971 118.006 119.950 0.044 0.000 2.631 49 F HA 0.851 5.378 4.527 -0.000 0.000 0.308 49 F C -0.321 175.558 175.800 0.132 0.000 1.097 49 F CA -2.433 55.606 58.000 0.065 0.000 0.952 49 F CB 1.102 40.132 39.000 0.051 0.000 1.307 49 F HN 0.065 nan 8.300 nan 0.000 0.450 50 K N 1.570 122.238 120.400 0.446 0.000 2.098 50 K HA 0.547 4.867 4.320 -0.000 0.000 0.261 50 K C -1.567 175.339 176.600 0.511 0.000 0.987 50 K CA -0.729 55.762 56.287 0.341 0.000 0.916 50 K CB 1.561 34.146 32.500 0.141 0.000 1.039 50 K HN 0.805 nan 8.250 nan 0.000 0.455 51 Y N -1.500 118.929 120.300 0.215 0.000 2.625 51 Y HA 0.531 5.081 4.550 -0.000 0.000 0.338 51 Y C -1.369 174.592 175.900 0.101 0.000 1.123 51 Y CA -1.471 56.741 58.100 0.186 0.000 1.046 51 Y CB 1.378 40.020 38.460 0.303 0.000 1.299 51 Y HN 0.406 nan 8.280 nan 0.000 0.464 52 K N 2.871 123.327 120.400 0.093 0.000 2.545 52 K HA 0.553 4.873 4.320 -0.000 0.000 0.252 52 K C -1.826 174.839 176.600 0.108 0.000 0.948 52 K CA -0.571 55.722 56.287 0.010 0.000 0.827 52 K CB 1.165 33.672 32.500 0.011 0.000 1.128 52 K HN 0.893 nan 8.250 nan 0.000 0.429 53 L N 3.877 125.166 121.223 0.110 0.000 2.367 53 L HA 0.312 4.651 4.340 -0.000 0.000 0.275 53 L C 0.266 177.127 176.870 -0.015 0.000 1.129 53 L CA -0.217 54.659 54.840 0.060 0.000 0.839 53 L CB 1.118 43.185 42.059 0.014 0.000 1.133 53 L HN 0.774 nan 8.230 nan 0.000 0.453 54 T N 0.682 115.193 114.554 -0.072 0.000 2.912 54 T HA 0.570 4.920 4.350 -0.000 0.000 0.299 54 T C -0.471 174.151 174.700 -0.131 0.000 1.052 54 T CA -0.861 61.199 62.100 -0.066 0.000 0.996 54 T CB 1.789 70.643 68.868 -0.023 0.000 1.070 54 T HN 0.154 nan 8.240 nan 0.000 0.465 55 I N 3.207 123.704 120.570 -0.121 0.000 2.371 55 I HA 0.248 4.417 4.170 -0.000 0.000 0.290 55 I C 1.087 177.153 176.117 -0.085 0.000 1.028 55 I CA -1.097 60.123 61.300 -0.133 0.000 1.345 55 I CB 1.186 39.124 38.000 -0.103 0.000 1.407 55 I HN 0.695 nan 8.210 nan 0.000 0.501 56 V N 7.597 127.451 119.914 -0.101 0.000 2.644 56 V HA 0.022 4.141 4.120 -0.000 0.000 0.305 56 V C 1.627 177.691 176.094 -0.049 0.000 1.053 56 V CA 0.965 63.221 62.300 -0.074 0.000 1.186 56 V CB 0.969 32.733 31.823 -0.099 0.000 0.895 56 V HN 1.040 nan 8.190 nan 0.000 0.490 57 G N 5.032 113.817 108.800 -0.025 0.000 2.476 57 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.218 57 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.218 57 G C 0.865 175.759 174.900 -0.009 0.000 1.164 57 G CA 0.983 46.076 45.100 -0.012 0.000 0.768 57 G HN 1.031 nan 8.290 nan 0.000 0.560 58 D N -0.615 119.783 120.400 -0.005 0.000 2.340 58 D HA 0.232 4.872 4.640 -0.000 0.000 0.220 58 D C 1.686 177.983 176.300 -0.006 0.000 1.039 58 D CA 0.472 54.474 54.000 0.003 0.000 0.866 58 D CB -0.691 40.121 40.800 0.020 0.000 0.913 58 D HN 0.513 nan 8.370 nan 0.000 0.523 59 G N 0.284 109.064 108.800 -0.034 0.000 2.203 59 G HA2 -0.346 3.613 3.960 -0.000 0.000 0.263 59 G HA3 -0.346 3.613 3.960 -0.000 0.000 0.263 59 G C 0.043 174.902 174.900 -0.069 0.000 1.012 59 G CA 0.606 45.670 45.100 -0.059 0.000 0.749 59 G HN 0.504 nan 8.290 nan 0.000 0.512 60 K N -1.795 118.571 120.400 -0.057 0.000 2.238 60 K HA 0.621 4.940 4.320 -0.000 0.000 0.239 60 K C 0.601 177.153 176.600 -0.080 0.000 0.987 60 K CA -1.085 55.202 56.287 -0.001 0.000 0.857 60 K CB 1.134 33.680 32.500 0.077 0.000 1.154 60 K HN -0.002 nan 8.250 nan 0.000 0.439 61 Y N 0.381 120.714 120.300 0.056 0.000 2.201 61 Y HA 0.117 4.667 4.550 -0.000 0.000 0.292 61 Y C 1.077 177.032 175.900 0.093 0.000 1.119 61 Y CA 0.991 59.122 58.100 0.052 0.000 1.127 61 Y CB 0.566 39.053 38.460 0.046 0.000 1.019 61 Y HN 0.787 nan 8.280 nan 0.000 0.514 62 G N -0.670 108.305 108.800 0.290 0.000 2.177 62 G HA2 0.490 4.450 3.960 -0.000 0.000 0.202 62 G HA3 0.490 4.450 3.960 -0.000 0.000 0.202 62 G C -1.714 173.405 174.900 0.366 0.000 1.581 62 G CA -0.465 44.820 45.100 0.308 0.000 0.983 62 G HN 0.435 nan 8.290 nan 0.000 0.689 63 A N 2.305 125.311 122.820 0.309 0.000 2.587 63 A HA 0.937 5.256 4.320 -0.000 0.000 0.293 63 A C -0.358 177.076 177.584 -0.251 0.000 1.087 63 A CA -0.801 51.293 52.037 0.094 0.000 0.692 63 A CB 1.808 20.822 19.000 0.024 0.000 1.291 63 A HN 1.048 nan 8.150 nan 0.000 0.407 64 R N 1.249 121.275 120.500 -0.790 0.000 2.265 64 R HA 0.254 4.594 4.340 -0.000 0.000 0.319 64 R C -0.984 175.040 176.300 -0.458 0.000 1.006 64 R CA -0.503 54.986 56.100 -1.019 0.000 0.880 64 R CB 0.761 30.110 30.300 -1.586 0.000 1.077 64 R HN 0.843 nan 8.270 nan 0.000 0.454 65 D N 3.562 123.783 120.400 -0.297 0.000 2.417 65 D HA -0.007 4.633 4.640 -0.000 0.000 0.250 65 D C 0.922 177.128 176.300 -0.156 0.000 1.166 65 D CA 0.356 54.256 54.000 -0.166 0.000 0.881 65 D CB 1.479 42.219 40.800 -0.100 0.000 1.164 65 D HN 0.687 nan 8.370 nan 0.000 0.467 66 A N 4.450 127.200 122.820 -0.117 0.000 1.870 66 A HA -0.294 4.026 4.320 -0.000 0.000 0.219 66 A C 1.842 179.385 177.584 -0.069 0.000 1.224 66 A CA 2.408 54.392 52.037 -0.088 0.000 0.650 66 A CB -0.517 18.451 19.000 -0.054 0.000 0.836 66 A HN 0.743 nan 8.150 nan 0.000 0.454 67 D N -2.616 117.753 120.400 -0.052 0.000 2.216 67 D HA -0.018 4.622 4.640 -0.000 0.000 0.208 67 D C 1.964 178.241 176.300 -0.038 0.000 0.960 67 D CA 1.510 55.488 54.000 -0.037 0.000 0.861 67 D CB -0.056 40.729 40.800 -0.025 0.000 0.985 67 D HN 0.357 nan 8.370 nan 0.000 0.493 68 T N -0.355 114.172 114.554 -0.045 0.000 2.788 68 T HA -0.121 4.229 4.350 -0.000 0.000 0.268 68 T C 1.183 175.859 174.700 -0.039 0.000 1.044 68 T CA 1.429 63.505 62.100 -0.039 0.000 1.139 68 T CB -0.135 68.707 68.868 -0.042 0.000 0.867 68 T HN 0.095 nan 8.240 nan 0.000 0.454 69 K N -0.595 119.760 120.400 -0.075 0.000 3.500 69 K HA -0.112 4.208 4.320 -0.000 0.000 0.313 69 K C -0.438 176.122 176.600 -0.066 0.000 1.338 69 K CA 0.374 56.608 56.287 -0.090 0.000 0.963 69 K CB -2.158 30.329 32.500 -0.022 0.000 1.267 69 K HN 0.473 nan 8.250 nan 0.000 0.448 70 I N 0.749 121.297 120.570 -0.036 0.000 2.365 70 I HA 0.192 4.362 4.170 -0.000 0.000 0.291 70 I C 0.406 176.569 176.117 0.076 0.000 1.004 70 I CA -0.668 60.694 61.300 0.103 0.000 1.311 70 I CB 0.612 38.638 38.000 0.044 0.000 1.401 70 I HN 0.026 nan 8.210 nan 0.000 0.491 71 W N 6.036 127.499 121.300 0.273 0.000 2.272 71 W HA 0.193 4.853 4.660 -0.000 0.000 0.318 71 W C 0.430 177.070 176.519 0.202 0.000 1.255 71 W CA -0.064 57.387 57.345 0.176 0.000 1.200 71 W CB 0.530 30.032 29.460 0.070 0.000 1.170 71 W HN 0.521 nan 8.180 nan 0.000 0.549 72 N N 1.460 120.365 118.700 0.340 0.000 2.741 72 N HA 0.797 5.537 4.740 -0.000 0.000 0.310 72 N C 0.512 176.152 175.510 0.217 0.000 1.295 72 N CA -0.032 53.155 53.050 0.228 0.000 0.893 72 N CB 0.126 38.689 38.487 0.128 0.000 1.247 72 N HN 0.694 nan 8.380 nan 0.000 0.596 73 G N -0.737 108.142 108.800 0.132 0.000 2.601 73 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.261 73 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.261 73 G C 0.613 175.547 174.900 0.056 0.000 1.289 73 G CA 0.474 45.623 45.100 0.081 0.000 0.920 73 G HN 0.672 nan 8.290 nan 0.000 0.571 74 M N -0.522 119.081 119.600 0.004 0.000 2.159 74 M HA -0.097 4.383 4.480 -0.000 0.000 0.263 74 M C 2.776 179.056 176.300 -0.033 0.000 1.063 74 M CA 1.955 57.236 55.300 -0.031 0.000 1.110 74 M CB -0.538 32.022 32.600 -0.065 0.000 1.374 74 M HN 0.381 nan 8.290 nan 0.000 0.411 75 V N 0.338 120.252 119.914 0.000 0.000 2.287 75 V HA -0.213 3.907 4.120 -0.000 0.000 0.248 75 V C 2.601 178.625 176.094 -0.117 0.000 1.053 75 V CA 2.236 64.474 62.300 -0.104 0.000 1.027 75 V CB -1.704 30.080 31.823 -0.065 0.000 0.646 75 V HN 0.628 nan 8.190 nan 0.000 0.447 76 G N -0.381 108.465 108.800 0.077 0.000 2.440 76 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.218 76 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.218 76 G C 1.444 176.408 174.900 0.106 0.000 1.154 76 G CA 0.707 45.908 45.100 0.169 0.000 0.767 76 G HN 0.518 nan 8.290 nan 0.000 0.552 77 E N 0.397 120.632 120.200 0.058 0.000 2.118 77 E HA -0.081 4.269 4.350 -0.000 0.000 0.195 77 E C 2.633 179.209 176.600 -0.040 0.000 0.992 77 E CA 0.635 57.053 56.400 0.031 0.000 0.804 77 E CB -0.234 29.462 29.700 -0.006 0.000 0.741 77 E HN 0.464 nan 8.360 nan 0.000 0.458 78 L N 0.248 121.398 121.223 -0.121 0.000 2.095 78 L HA -0.100 4.240 4.340 -0.000 0.000 0.204 78 L C 2.596 179.320 176.870 -0.243 0.000 1.080 78 L CA 0.474 55.206 54.840 -0.180 0.000 0.759 78 L CB -0.449 41.469 42.059 -0.235 0.000 0.914 78 L HN -0.046 nan 8.230 nan 0.000 0.439 79 V N -0.821 118.870 119.914 -0.373 0.000 2.332 79 V HA -0.301 3.819 4.120 -0.000 0.000 0.248 79 V C 1.828 177.586 176.094 -0.560 0.000 1.055 79 V CA 1.827 63.786 62.300 -0.567 0.000 1.038 79 V CB -0.636 30.667 31.823 -0.866 0.000 0.651 79 V HN 0.370 nan 8.190 nan 0.000 0.450 80 Y N 0.202 120.481 120.300 -0.034 0.000 2.461 80 Y HA 0.461 5.011 4.550 -0.000 0.000 0.277 80 Y C 1.802 177.686 175.900 -0.026 0.000 1.182 80 Y CA 0.055 58.146 58.100 -0.014 0.000 1.276 80 Y CB -0.284 38.182 38.460 0.010 0.000 1.087 80 Y HN 0.313 nan 8.280 nan 0.000 0.519 81 G N 0.167 108.975 108.800 0.013 0.000 2.147 81 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.244 81 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.244 81 G C 1.243 176.149 174.900 0.009 0.000 1.005 81 G CA 0.369 45.468 45.100 -0.002 0.000 0.713 81 G HN 0.221 nan 8.290 nan 0.000 0.515 82 K N -0.401 120.013 120.400 0.023 0.000 2.361 82 K HA 0.539 4.858 4.320 -0.000 0.000 0.196 82 K C 1.185 177.778 176.600 -0.011 0.000 1.039 82 K CA 1.207 57.504 56.287 0.017 0.000 1.001 82 K CB 0.419 32.942 32.500 0.038 0.000 0.795 82 K HN 1.147 nan 8.250 nan 0.000 0.495 83 A N 0.560 123.360 122.820 -0.034 0.000 2.556 83 A HA 0.454 4.774 4.320 -0.000 0.000 0.294 83 A C -0.465 177.072 177.584 -0.079 0.000 1.091 83 A CA -0.633 51.373 52.037 -0.052 0.000 0.704 83 A CB 1.204 20.171 19.000 -0.055 0.000 1.300 83 A HN -0.065 nan 8.150 nan 0.000 0.406 84 D N -0.023 120.322 120.400 -0.092 0.000 2.366 84 D HA 0.221 4.860 4.640 -0.000 0.000 0.205 84 D C 0.072 176.284 176.300 -0.146 0.000 1.022 84 D CA 1.117 55.041 54.000 -0.127 0.000 0.868 84 D CB 0.793 41.500 40.800 -0.155 0.000 0.953 84 D HN 0.480 nan 8.370 nan 0.000 0.514 85 I N -0.390 120.105 120.570 -0.125 0.000 2.882 85 I HA 0.422 4.592 4.170 -0.000 0.000 0.298 85 I C -2.101 173.961 176.117 -0.091 0.000 1.462 85 I CA -0.788 60.441 61.300 -0.118 0.000 1.000 85 I CB 2.094 40.024 38.000 -0.118 0.000 1.340 85 I HN -0.202 nan 8.210 nan 0.000 0.462 86 A N 7.547 130.314 122.820 -0.088 0.000 2.330 86 A HA 0.813 5.133 4.320 -0.000 0.000 0.313 86 A C -1.167 176.403 177.584 -0.023 0.000 1.124 86 A CA -0.419 51.578 52.037 -0.065 0.000 0.774 86 A CB 0.873 19.826 19.000 -0.079 0.000 1.198 86 A HN 0.547 nan 8.150 nan 0.000 0.465 87 I N 2.485 123.035 120.570 -0.033 0.000 2.495 87 I HA 0.606 4.776 4.170 -0.000 0.000 0.277 87 I C 0.191 176.291 176.117 -0.029 0.000 1.045 87 I CA 0.065 61.346 61.300 -0.032 0.000 1.135 87 I CB 1.234 39.182 38.000 -0.086 0.000 1.241 87 I HN 0.830 nan 8.210 nan 0.000 0.469 88 A N 7.565 130.405 122.820 0.032 0.000 2.511 88 A HA 0.697 5.016 4.320 -0.000 0.000 0.293 88 A C -2.811 174.716 177.584 -0.095 0.000 1.098 88 A CA -0.883 51.129 52.037 -0.042 0.000 0.643 88 A CB 1.265 20.207 19.000 -0.097 0.000 1.302 88 A HN 0.337 nan 8.150 nan 0.000 0.446 89 P HA 0.281 nan 4.420 nan 0.000 0.230 89 P C -0.836 175.949 177.300 -0.860 0.000 1.791 89 P CA 0.194 62.505 63.100 -1.315 0.000 1.020 89 P CB -0.397 30.249 31.700 -1.757 0.000 1.977 90 L N 2.192 123.239 121.223 -0.294 0.000 2.257 90 L HA 0.327 4.667 4.340 -0.000 0.000 0.290 90 L C 0.108 177.053 176.870 0.124 0.000 1.044 90 L CA 0.095 54.978 54.840 0.073 0.000 0.810 90 L CB 0.825 43.039 42.059 0.259 0.000 1.193 90 L HN -0.038 nan 8.230 nan 0.000 0.425 91 T N 6.378 120.989 114.554 0.096 0.000 2.870 91 T HA 0.323 4.673 4.350 -0.000 0.000 0.300 91 T C 0.534 175.067 174.700 -0.279 0.000 0.989 91 T CA 0.042 62.148 62.100 0.010 0.000 1.139 91 T CB 0.044 68.898 68.868 -0.023 0.000 0.920 91 T HN 0.402 nan 8.240 nan 0.000 0.537 92 I N 4.469 124.707 120.570 -0.554 0.000 2.436 92 I HA 0.232 4.401 4.170 -0.000 0.000 0.289 92 I C 1.085 176.918 176.117 -0.473 0.000 1.083 92 I CA -0.094 60.605 61.300 -1.002 0.000 1.372 92 I CB 0.145 37.655 38.000 -0.816 0.000 1.408 92 I HN 0.709 nan 8.210 nan 0.000 0.516 93 T N 2.797 117.157 114.554 -0.323 0.000 2.896 93 T HA 0.323 4.672 4.350 -0.000 0.000 0.297 93 T C 0.461 175.151 174.700 -0.016 0.000 1.108 93 T CA -0.886 61.150 62.100 -0.105 0.000 1.004 93 T CB 1.850 70.711 68.868 -0.012 0.000 1.159 93 T HN 0.361 nan 8.240 nan 0.000 0.499 94 L N 2.679 123.906 121.223 0.006 0.000 1.989 94 L HA -0.037 4.302 4.340 -0.000 0.000 0.211 94 L C 2.735 179.657 176.870 0.087 0.000 1.071 94 L CA 2.744 57.605 54.840 0.036 0.000 0.749 94 L CB -1.064 41.009 42.059 0.023 0.000 0.890 94 L HN 0.805 nan 8.230 nan 0.000 0.431 95 V N -2.255 117.735 119.914 0.126 0.000 2.469 95 V HA -0.255 3.865 4.120 -0.000 0.000 0.251 95 V C 2.565 178.814 176.094 0.260 0.000 1.064 95 V CA 2.046 64.483 62.300 0.227 0.000 1.066 95 V CB -1.098 30.895 31.823 0.284 0.000 0.667 95 V HN 0.505 nan 8.190 nan 0.000 0.461 96 R N 0.362 120.978 120.500 0.194 0.000 2.075 96 R HA -0.022 4.318 4.340 -0.000 0.000 0.226 96 R C 2.425 178.769 176.300 0.073 0.000 1.114 96 R CA 1.380 57.521 56.100 0.069 0.000 0.972 96 R CB -0.312 30.155 30.300 0.279 0.000 0.869 96 R HN 0.632 nan 8.270 nan 0.000 0.437 97 E N 1.201 121.522 120.200 0.203 0.000 2.333 97 E HA -0.170 4.180 4.350 -0.000 0.000 0.198 97 E C 1.160 177.785 176.600 0.041 0.000 1.007 97 E CA 0.983 57.491 56.400 0.180 0.000 0.845 97 E CB 0.182 29.983 29.700 0.167 0.000 0.766 97 E HN 0.316 nan 8.360 nan 0.000 0.507 98 E N -0.830 119.385 120.200 0.025 0.000 2.285 98 E HA -0.094 4.256 4.350 -0.000 0.000 0.194 98 E C 1.631 178.198 176.600 -0.055 0.000 0.997 98 E CA 1.116 57.523 56.400 0.012 0.000 0.845 98 E CB 0.510 30.251 29.700 0.069 0.000 0.782 98 E HN 0.359 nan 8.360 nan 0.000 0.491 99 V N -1.788 118.023 119.914 -0.172 0.000 3.562 99 V HA 0.290 4.410 4.120 -0.000 0.000 0.270 99 V C 0.638 176.525 176.094 -0.344 0.000 1.418 99 V CA -0.371 61.752 62.300 -0.295 0.000 1.033 99 V CB -0.198 31.292 31.823 -0.555 0.000 0.820 99 V HN 0.107 nan 8.190 nan 0.000 0.441 100 I N -2.875 117.496 120.570 -0.332 0.000 3.174 100 I HA 0.750 4.920 4.170 -0.000 0.000 0.313 100 I C -1.604 174.333 176.117 -0.300 0.000 1.155 100 I CA -0.800 60.283 61.300 -0.362 0.000 0.977 100 I CB 2.257 39.949 38.000 -0.513 0.000 1.248 100 I HN -0.202 nan 8.210 nan 0.000 0.453 101 D N 1.828 122.046 120.400 -0.303 0.000 2.181 101 D HA 0.579 5.219 4.640 -0.000 0.000 0.248 101 D C -1.322 174.801 176.300 -0.295 0.000 1.020 101 D CA 0.270 54.158 54.000 -0.187 0.000 0.891 101 D CB 1.964 42.698 40.800 -0.109 0.000 1.187 101 D HN 0.307 nan 8.370 nan 0.000 0.443 102 F N 0.229 120.161 119.950 -0.030 0.000 2.563 102 F HA 0.251 4.778 4.527 -0.000 0.000 0.316 102 F C 0.946 176.754 175.800 0.013 0.000 1.076 102 F CA -0.783 57.215 58.000 -0.004 0.000 0.921 102 F CB 1.629 40.624 39.000 -0.008 0.000 1.209 102 F HN 0.149 nan 8.300 nan 0.000 0.462 103 S N 1.970 117.828 115.700 0.263 0.000 2.655 103 S HA 0.443 4.912 4.470 -0.000 0.000 0.265 103 S C -0.139 174.557 174.600 0.161 0.000 1.240 103 S CA -1.017 57.288 58.200 0.175 0.000 0.986 103 S CB 0.681 63.987 63.200 0.178 0.000 0.985 103 S HN 0.387 nan 8.310 nan 0.000 0.562 104 K N 2.015 122.479 120.400 0.107 0.000 2.380 104 K HA 0.248 4.568 4.320 -0.000 0.000 0.267 104 K C -2.257 174.390 176.600 0.079 0.000 0.990 104 K CA -1.711 54.614 56.287 0.064 0.000 0.946 104 K CB -0.374 32.153 32.500 0.045 0.000 0.937 104 K HN 0.554 nan 8.250 nan 0.000 0.491 105 P HA -0.041 nan 4.420 nan 0.000 0.266 105 P C 0.098 177.416 177.300 0.030 0.000 1.195 105 P CA 0.175 63.234 63.100 -0.069 0.000 0.768 105 P CB 0.161 31.755 31.700 -0.176 0.000 0.838 106 F N 0.699 120.703 119.950 0.090 0.000 2.721 106 F HA 0.539 5.066 4.527 -0.000 0.000 0.301 106 F C 0.494 176.366 175.800 0.121 0.000 1.096 106 F CA -0.543 57.529 58.000 0.121 0.000 1.308 106 F CB 0.189 39.299 39.000 0.183 0.000 1.086 106 F HN 0.115 nan 8.300 nan 0.000 0.587 107 M N 0.630 120.078 119.600 -0.254 0.000 2.365 107 M HA 0.497 4.977 4.480 -0.000 0.000 0.287 107 M C -1.631 174.428 176.300 -0.401 0.000 1.154 107 M CA -0.282 54.884 55.300 -0.224 0.000 0.941 107 M CB 2.095 34.607 32.600 -0.147 0.000 1.704 107 M HN -0.110 nan 8.290 nan 0.000 0.479 108 S N 5.469 120.985 115.700 -0.307 0.000 2.451 108 S HA 0.885 5.355 4.470 -0.000 0.000 0.301 108 S C -0.978 173.413 174.600 -0.347 0.000 1.116 108 S CA -0.798 57.211 58.200 -0.317 0.000 1.093 108 S CB 1.252 64.332 63.200 -0.200 0.000 1.017 108 S HN 0.582 nan 8.310 nan 0.000 0.482 109 L N -0.069 120.917 121.223 -0.396 0.000 2.828 109 L HA 1.047 5.386 4.340 -0.000 0.000 0.264 109 L C -0.353 176.335 176.870 -0.303 0.000 1.106 109 L CA -0.856 53.778 54.840 -0.342 0.000 0.955 109 L CB 0.899 42.697 42.059 -0.436 0.000 1.558 109 L HN 0.770 nan 8.230 nan 0.000 0.386 110 G N -0.283 108.365 108.800 -0.255 0.000 2.646 110 G HA2 0.585 4.544 3.960 -0.000 0.000 0.291 110 G HA3 0.585 4.544 3.960 -0.000 0.000 0.291 110 G C -1.315 173.431 174.900 -0.256 0.000 1.445 110 G CA -0.819 44.118 45.100 -0.272 0.000 0.814 110 G HN 0.606 nan 8.290 nan 0.000 0.495 111 I N 1.589 121.947 120.570 -0.354 0.000 2.648 111 I HA 0.316 4.486 4.170 -0.000 0.000 0.284 111 I C 0.950 176.946 176.117 -0.202 0.000 1.153 111 I CA 0.419 61.533 61.300 -0.310 0.000 1.426 111 I CB 1.058 38.759 38.000 -0.498 0.000 1.381 111 I HN 0.613 nan 8.210 nan 0.000 0.571 112 S N 6.166 121.793 115.700 -0.121 0.000 2.697 112 S HA 0.727 5.197 4.470 -0.000 0.000 0.289 112 S C -0.766 173.808 174.600 -0.043 0.000 1.149 112 S CA -0.978 57.184 58.200 -0.063 0.000 0.850 112 S CB 1.782 64.963 63.200 -0.032 0.000 1.151 112 S HN 0.397 nan 8.310 nan 0.000 0.491 113 I N 1.407 121.967 120.570 -0.017 0.000 2.404 113 I HA 0.433 4.603 4.170 -0.000 0.000 0.293 113 I C -0.376 175.751 176.117 0.017 0.000 0.992 113 I CA -0.530 60.762 61.300 -0.014 0.000 1.149 113 I CB 1.777 39.765 38.000 -0.021 0.000 1.315 113 I HN 0.628 nan 8.210 nan 0.000 0.446 114 M N 8.358 127.984 119.600 0.042 0.000 2.227 114 M HA 0.633 5.113 4.480 -0.000 0.000 0.335 114 M C -1.189 175.164 176.300 0.088 0.000 1.053 114 M CA -0.530 54.826 55.300 0.094 0.000 0.973 114 M CB 1.412 34.117 32.600 0.176 0.000 1.623 114 M HN 0.631 nan 8.290 nan 0.000 0.434 115 I N 0.940 121.553 120.570 0.072 0.000 3.002 115 I HA 0.671 4.841 4.170 -0.000 0.000 0.310 115 I C -1.063 175.097 176.117 0.072 0.000 1.087 115 I CA -1.222 60.115 61.300 0.062 0.000 1.017 115 I CB 1.786 39.806 38.000 0.034 0.000 1.226 115 I HN 0.567 nan 8.210 nan 0.000 0.443 116 K N 2.722 123.164 120.400 0.071 0.000 2.298 116 K HA 0.278 4.598 4.320 -0.000 0.000 0.280 116 K C -0.554 176.075 176.600 0.048 0.000 1.032 116 K CA -0.060 56.266 56.287 0.065 0.000 0.958 116 K CB 0.741 33.281 32.500 0.067 0.000 0.978 116 K HN 0.570 nan 8.250 nan 0.000 0.472 117 K N 2.195 122.620 120.400 0.042 0.000 2.524 117 K HA 0.088 4.407 4.320 -0.000 0.000 0.279 117 K C 0.762 177.380 176.600 0.029 0.000 0.993 117 K CA 1.239 57.545 56.287 0.033 0.000 1.030 117 K CB 0.155 32.673 32.500 0.030 0.000 0.891 117 K HN 0.911 nan 8.250 nan 0.000 0.488 118 G N 2.064 110.879 108.800 0.024 0.000 2.232 118 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.226 118 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.226 118 G C 0.245 175.157 174.900 0.020 0.000 0.996 118 G CA -0.050 45.062 45.100 0.021 0.000 0.626 118 G HN 0.583 nan 8.290 nan 0.000 0.509 119 T N 3.328 117.896 114.554 0.023 0.000 2.902 119 T HA 0.429 4.778 4.350 -0.000 0.000 0.301 119 T C -1.900 172.807 174.700 0.011 0.000 1.012 119 T CA 0.184 62.297 62.100 0.021 0.000 1.151 119 T CB 1.324 70.207 68.868 0.025 0.000 0.946 119 T HN 0.098 nan 8.240 nan 0.000 0.542 120 P HA 0.295 nan 4.420 nan 0.000 0.226 120 P C -0.852 176.444 177.300 -0.007 0.000 1.783 120 P CA -0.005 63.096 63.100 0.001 0.000 0.980 120 P CB -0.225 31.476 31.700 0.001 0.000 1.967 121 I N 1.260 121.825 120.570 -0.009 0.000 2.534 121 I HA 0.214 4.384 4.170 -0.000 0.000 0.288 121 I C 0.836 176.944 176.117 -0.014 0.000 1.077 121 I CA -0.358 60.929 61.300 -0.022 0.000 1.051 121 I CB 2.671 40.648 38.000 -0.037 0.000 1.234 121 I HN 0.016 nan 8.210 nan 0.000 0.425 122 E N 2.950 123.141 120.200 -0.015 0.000 2.514 122 E HA 0.158 4.508 4.350 -0.000 0.000 0.215 122 E C -0.028 176.570 176.600 -0.004 0.000 0.946 122 E CA 0.382 56.779 56.400 -0.006 0.000 1.038 122 E CB 1.060 30.758 29.700 -0.003 0.000 1.069 122 E HN 0.752 nan 8.360 nan 0.000 0.503 123 S N -2.266 113.427 115.700 -0.011 0.000 2.661 123 S HA 0.591 5.061 4.470 -0.000 0.000 0.268 123 S C 0.799 175.396 174.600 -0.004 0.000 1.162 123 S CA -0.173 58.030 58.200 0.005 0.000 0.817 123 S CB 0.885 64.094 63.200 0.016 0.000 1.141 123 S HN -0.081 nan 8.310 nan 0.000 0.477 124 A N 0.470 123.322 122.820 0.054 0.000 1.930 124 A HA 0.015 4.335 4.320 -0.000 0.000 0.217 124 A C 1.906 179.515 177.584 0.041 0.000 1.175 124 A CA 1.776 53.864 52.037 0.086 0.000 0.627 124 A CB -1.117 18.087 19.000 0.340 0.000 0.815 124 A HN 0.926 nan 8.150 nan 0.000 0.443 125 E N -0.173 120.048 120.200 0.036 0.000 2.110 125 E HA -0.241 4.109 4.350 -0.000 0.000 0.193 125 E C 1.160 177.747 176.600 -0.022 0.000 0.988 125 E CA 1.349 57.751 56.400 0.003 0.000 0.804 125 E CB -0.100 29.595 29.700 -0.008 0.000 0.745 125 E HN 0.530 nan 8.360 nan 0.000 0.458 126 D N 0.456 120.836 120.400 -0.034 0.000 2.097 126 D HA -0.150 4.490 4.640 -0.000 0.000 0.195 126 D C 2.094 178.343 176.300 -0.085 0.000 0.989 126 D CA 0.805 54.777 54.000 -0.048 0.000 0.827 126 D CB -0.244 40.530 40.800 -0.043 0.000 0.966 126 D HN 0.235 nan 8.370 nan 0.000 0.456 127 L N 0.903 122.030 121.223 -0.161 0.000 2.042 127 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 127 L C 2.538 179.289 176.870 -0.199 0.000 1.076 127 L CA 1.494 56.145 54.840 -0.316 0.000 0.749 127 L CB -0.608 40.999 42.059 -0.753 0.000 0.893 127 L HN 0.093 nan 8.230 nan 0.000 0.432 128 S N -0.511 115.124 115.700 -0.108 0.000 2.423 128 S HA -0.176 4.294 4.470 -0.000 0.000 0.231 128 S C 1.778 176.387 174.600 0.015 0.000 1.014 128 S CA 0.838 59.053 58.200 0.025 0.000 0.965 128 S CB -0.257 62.984 63.200 0.069 0.000 0.785 128 S HN 0.388 nan 8.310 nan 0.000 0.495 129 K N 0.974 121.367 120.400 -0.013 0.000 2.444 129 K HA 0.141 4.461 4.320 -0.000 0.000 0.193 129 K C 0.422 177.010 176.600 -0.021 0.000 1.024 129 K CA 0.063 56.343 56.287 -0.011 0.000 1.077 129 K CB 0.193 32.686 32.500 -0.013 0.000 0.833 129 K HN 0.705 nan 8.250 nan 0.000 0.517 130 Q N -2.112 117.669 119.800 -0.032 0.000 2.587 130 Q HA 0.295 4.635 4.340 -0.000 0.000 0.293 130 Q C 0.336 176.295 176.000 -0.069 0.000 1.083 130 Q CA -0.838 54.942 55.803 -0.038 0.000 0.792 130 Q CB 1.394 30.113 28.738 -0.032 0.000 1.484 130 Q HN -0.139 nan 8.270 nan 0.000 0.446 131 T N -2.014 112.496 114.554 -0.072 0.000 3.080 131 T HA 0.110 4.460 4.350 -0.000 0.000 0.280 131 T C 0.704 175.358 174.700 -0.077 0.000 0.926 131 T CA 0.555 62.581 62.100 -0.124 0.000 0.883 131 T CB 0.120 68.928 68.868 -0.099 0.000 1.194 131 T HN 0.625 nan 8.240 nan 0.000 0.541 132 E N 1.269 121.448 120.200 -0.034 0.000 2.106 132 E HA 0.123 4.473 4.350 -0.000 0.000 0.192 132 E C 0.234 176.842 176.600 0.013 0.000 0.984 132 E CA 0.906 57.302 56.400 -0.007 0.000 0.806 132 E CB -0.082 29.619 29.700 0.000 0.000 0.750 132 E HN 0.650 nan 8.360 nan 0.000 0.458 133 I N 1.335 121.915 120.570 0.017 0.000 2.315 133 I HA 0.340 4.510 4.170 -0.000 0.000 0.291 133 I C 0.040 176.214 176.117 0.094 0.000 1.006 133 I CA -0.823 60.513 61.300 0.059 0.000 1.265 133 I CB 1.411 39.441 38.000 0.049 0.000 1.387 133 I HN 0.051 nan 8.210 nan 0.000 0.475 134 A N 7.003 129.899 122.820 0.126 0.000 2.304 134 A HA 0.748 5.068 4.320 -0.000 0.000 0.271 134 A C -0.972 176.674 177.584 0.104 0.000 1.091 134 A CA -0.084 52.039 52.037 0.143 0.000 0.812 134 A CB 0.541 19.693 19.000 0.254 0.000 1.056 134 A HN 0.709 nan 8.150 nan 0.000 0.489 135 Y N -2.237 118.071 120.300 0.013 0.000 2.552 135 Y HA 0.740 5.290 4.550 -0.000 0.000 0.337 135 Y C -0.044 175.779 175.900 -0.129 0.000 1.094 135 Y CA -0.552 57.372 58.100 -0.293 0.000 1.028 135 Y CB 0.724 39.069 38.460 -0.192 0.000 1.321 135 Y HN 1.113 nan 8.280 nan 0.000 0.456 136 G N 0.074 108.867 108.800 -0.011 0.000 2.749 136 G HA2 0.670 4.630 3.960 -0.000 0.000 0.300 136 G HA3 0.670 4.630 3.960 -0.000 0.000 0.300 136 G C -1.258 173.806 174.900 0.273 0.000 1.352 136 G CA -0.407 44.702 45.100 0.014 0.000 0.789 136 G HN 1.215 nan 8.290 nan 0.000 0.509 137 T N -2.655 112.151 114.554 0.420 0.000 2.716 137 T HA 0.685 5.034 4.350 -0.000 0.000 0.286 137 T C -0.639 174.459 174.700 0.664 0.000 1.052 137 T CA -0.624 61.766 62.100 0.485 0.000 1.024 137 T CB 1.472 70.592 68.868 0.420 0.000 1.349 137 T HN 0.932 nan 8.240 nan 0.000 0.525 138 L N 1.085 122.605 121.223 0.495 0.000 2.453 138 L HA 0.506 4.846 4.340 -0.000 0.000 0.261 138 L C -0.335 176.723 176.870 0.313 0.000 1.179 138 L CA 0.137 55.230 54.840 0.422 0.000 0.813 138 L CB 0.163 42.412 42.059 0.318 0.000 1.110 138 L HN 0.666 nan 8.230 nan 0.000 0.466 139 D N 1.026 121.573 120.400 0.245 0.000 2.348 139 D HA 0.267 4.907 4.640 -0.000 0.000 0.249 139 D C 0.095 176.472 176.300 0.128 0.000 1.110 139 D CA 0.231 54.311 54.000 0.134 0.000 0.967 139 D CB 1.305 42.175 40.800 0.116 0.000 1.139 139 D HN 0.633 nan 8.370 nan 0.000 0.466 140 S N -0.470 115.273 115.700 0.073 0.000 3.559 140 S HA -0.062 4.408 4.470 -0.000 0.000 0.369 140 S C 0.323 175.009 174.600 0.144 0.000 0.987 140 S CA 0.696 58.952 58.200 0.094 0.000 1.187 140 S CB -1.176 62.090 63.200 0.110 0.000 0.914 140 S HN 0.734 nan 8.310 nan 0.000 0.480 141 G N 0.304 109.170 108.800 0.109 0.000 2.788 141 G HA2 0.631 4.591 3.960 -0.000 0.000 0.293 141 G HA3 0.631 4.591 3.960 -0.000 0.000 0.293 141 G C 0.548 175.485 174.900 0.062 0.000 1.392 141 G CA 0.022 45.180 45.100 0.097 0.000 0.810 141 G HN 0.624 nan 8.290 nan 0.000 0.508 142 S N -1.128 114.589 115.700 0.027 0.000 2.402 142 S HA -0.094 4.376 4.470 -0.000 0.000 0.229 142 S C 2.026 176.638 174.600 0.020 0.000 1.021 142 S CA 2.162 60.371 58.200 0.014 0.000 0.974 142 S CB -0.450 62.734 63.200 -0.027 0.000 0.800 142 S HN 0.478 nan 8.310 nan 0.000 0.484 143 T N 2.249 116.818 114.554 0.024 0.000 2.737 143 T HA -0.017 4.333 4.350 -0.000 0.000 0.265 143 T C 1.765 176.627 174.700 0.269 0.000 1.038 143 T CA 1.538 63.693 62.100 0.092 0.000 1.144 143 T CB -0.288 68.629 68.868 0.082 0.000 0.866 143 T HN 0.534 nan 8.240 nan 0.000 0.434 144 K N 0.826 121.363 120.400 0.227 0.000 2.057 144 K HA -0.128 4.192 4.320 -0.000 0.000 0.207 144 K C 2.248 178.859 176.600 0.019 0.000 1.049 144 K CA 1.176 57.601 56.287 0.230 0.000 0.931 144 K CB 0.040 32.601 32.500 0.102 0.000 0.714 144 K HN 0.222 nan 8.250 nan 0.000 0.440 145 E N 0.000 120.188 120.200 -0.020 0.000 2.153 145 E HA -0.196 4.154 4.350 -0.000 0.000 0.194 145 E C 1.786 178.301 176.600 -0.142 0.000 0.988 145 E CA 0.839 57.169 56.400 -0.117 0.000 0.811 145 E CB -0.228 29.445 29.700 -0.045 0.000 0.746 145 E HN 0.352 nan 8.360 nan 0.000 0.466 146 F N 0.791 120.614 119.950 -0.212 0.000 2.095 146 F HA -0.217 4.310 4.527 -0.000 0.000 0.298 146 F C 1.942 177.502 175.800 -0.399 0.000 1.104 146 F CA 1.346 59.148 58.000 -0.330 0.000 1.232 146 F CB -0.330 38.392 39.000 -0.462 0.000 0.987 146 F HN -0.124 nan 8.300 nan 0.000 0.475 147 F N 0.390 120.195 119.950 -0.242 0.000 2.206 147 F HA 0.000 4.527 4.527 -0.000 0.000 0.298 147 F C 2.662 178.047 175.800 -0.692 0.000 1.090 147 F CA 1.512 59.340 58.000 -0.286 0.000 1.323 147 F CB -0.813 38.280 39.000 0.155 0.000 1.028 147 F HN -0.140 nan 8.300 nan 0.000 0.492 148 R N 0.291 120.174 120.500 -1.029 0.000 2.152 148 R HA -0.085 4.255 4.340 -0.000 0.000 0.232 148 R C 1.770 177.647 176.300 -0.705 0.000 1.117 148 R CA 1.124 56.266 56.100 -1.596 0.000 0.981 148 R CB 0.069 29.608 30.300 -1.268 0.000 0.870 148 R HN 0.024 nan 8.270 nan 0.000 0.451 149 R N -0.219 119.994 120.500 -0.479 0.000 2.308 149 R HA 0.141 4.481 4.340 -0.000 0.000 0.202 149 R C 0.573 176.706 176.300 -0.277 0.000 0.898 149 R CA 0.098 56.017 56.100 -0.301 0.000 1.046 149 R CB 0.032 30.191 30.300 -0.235 0.000 1.026 149 R HN 0.011 nan 8.270 nan 0.000 0.512 150 S N 1.675 117.147 115.700 -0.381 0.000 2.546 150 S HA 0.013 4.482 4.470 -0.000 0.000 0.290 150 S C 0.900 175.434 174.600 -0.110 0.000 1.290 150 S CA 0.174 58.183 58.200 -0.317 0.000 1.069 150 S CB 0.463 63.435 63.200 -0.379 0.000 0.846 150 S HN 0.039 nan 8.310 nan 0.000 0.495 151 K N 3.146 123.499 120.400 -0.078 0.000 2.387 151 K HA 0.164 4.484 4.320 -0.000 0.000 0.203 151 K C 0.219 176.804 176.600 -0.025 0.000 1.030 151 K CA -0.137 56.130 56.287 -0.032 0.000 1.099 151 K CB -0.120 32.360 32.500 -0.034 0.000 0.863 151 K HN 0.742 nan 8.250 nan 0.000 0.529 152 I N -1.684 118.863 120.570 -0.037 0.000 2.365 152 I HA 0.296 4.465 4.170 -0.000 0.000 0.291 152 I C 1.322 177.378 176.117 -0.102 0.000 1.004 152 I CA -0.179 61.062 61.300 -0.098 0.000 1.311 152 I CB 1.534 39.421 38.000 -0.188 0.000 1.401 152 I HN -0.012 nan 8.210 nan 0.000 0.491 153 A N 5.549 128.316 122.820 -0.088 0.000 1.893 153 A HA -0.224 4.096 4.320 -0.000 0.000 0.222 153 A C 2.020 179.583 177.584 -0.036 0.000 1.309 153 A CA 3.085 55.094 52.037 -0.047 0.000 0.681 153 A CB -1.530 17.439 19.000 -0.051 0.000 0.842 153 A HN 0.820 nan 8.150 nan 0.000 0.468 154 V N -1.076 118.747 119.914 -0.151 0.000 2.255 154 V HA -0.281 3.838 4.120 -0.000 0.000 0.247 154 V C 2.398 178.577 176.094 0.143 0.000 1.051 154 V CA 2.385 64.628 62.300 -0.095 0.000 1.018 154 V CB -1.118 30.546 31.823 -0.265 0.000 0.641 154 V HN 0.554 nan 8.190 nan 0.000 0.445 155 F N 0.414 120.477 119.950 0.190 0.000 2.234 155 F HA -0.065 4.461 4.527 -0.000 0.000 0.299 155 F C 2.312 178.324 175.800 0.353 0.000 1.087 155 F CA 1.059 59.255 58.000 0.326 0.000 1.340 155 F CB -1.100 37.969 39.000 0.114 0.000 1.031 155 F HN 0.251 nan 8.300 nan 0.000 0.500 156 D N 0.722 121.338 120.400 0.361 0.000 2.117 156 D HA -0.195 4.444 4.640 -0.000 0.000 0.197 156 D C 2.204 178.706 176.300 0.338 0.000 0.987 156 D CA 1.253 55.443 54.000 0.317 0.000 0.829 156 D CB -0.133 40.772 40.800 0.175 0.000 0.961 156 D HN 0.238 nan 8.370 nan 0.000 0.460 157 K N -0.514 120.045 120.400 0.265 0.000 2.057 157 K HA -0.115 4.205 4.320 -0.000 0.000 0.207 157 K C 2.395 179.184 176.600 0.315 0.000 1.049 157 K CA 1.071 57.496 56.287 0.231 0.000 0.931 157 K CB -0.070 32.529 32.500 0.163 0.000 0.714 157 K HN 0.156 nan 8.250 nan 0.000 0.440 158 M N -0.411 119.439 119.600 0.417 0.000 2.117 158 M HA -0.209 4.270 4.480 -0.000 0.000 0.262 158 M C 2.104 178.674 176.300 0.450 0.000 1.065 158 M CA 1.638 57.245 55.300 0.512 0.000 1.114 158 M CB -0.482 32.432 32.600 0.524 0.000 1.361 158 M HN 0.432 nan 8.290 nan 0.000 0.408 159 W N 1.250 122.721 121.300 0.285 0.000 2.355 159 W HA -0.194 4.466 4.660 -0.000 0.000 0.309 159 W C 1.750 178.355 176.519 0.144 0.000 1.206 159 W CA 1.800 59.273 57.345 0.213 0.000 1.284 159 W CB -0.367 29.247 29.460 0.257 0.000 1.145 159 W HN 0.174 nan 8.180 nan 0.000 0.502 160 T N 0.576 115.172 114.554 0.070 0.000 2.699 160 T HA -0.341 4.008 4.350 -0.000 0.000 0.268 160 T C 1.314 175.925 174.700 -0.148 0.000 1.036 160 T CA 2.219 64.269 62.100 -0.083 0.000 1.147 160 T CB -0.986 67.925 68.868 0.071 0.000 0.862 160 T HN 0.397 nan 8.240 nan 0.000 0.446 161 Y N 1.634 121.856 120.300 -0.129 0.000 2.109 161 Y HA -0.046 4.504 4.550 -0.000 0.000 0.285 161 Y C 2.335 178.047 175.900 -0.314 0.000 1.131 161 Y CA 1.187 59.175 58.100 -0.187 0.000 1.121 161 Y CB -0.612 37.759 38.460 -0.149 0.000 0.987 161 Y HN 0.090 nan 8.280 nan 0.000 0.495 162 M N 0.867 119.970 119.600 -0.829 0.000 2.082 162 M HA -0.249 4.231 4.480 -0.000 0.000 0.258 162 M C 2.337 178.213 176.300 -0.707 0.000 1.069 162 M CA 2.476 57.198 55.300 -0.964 0.000 1.102 162 M CB -0.564 31.745 32.600 -0.485 0.000 1.336 162 M HN 0.393 nan 8.290 nan 0.000 0.404 163 R N -0.495 119.548 120.500 -0.762 0.000 2.152 163 R HA -0.040 4.300 4.340 -0.000 0.000 0.232 163 R C 1.289 177.367 176.300 -0.371 0.000 1.117 163 R CA 1.754 57.452 56.100 -0.671 0.000 0.981 163 R CB -0.417 29.141 30.300 -1.236 0.000 0.870 163 R HN 0.154 nan 8.270 nan 0.000 0.451 164 S N -0.021 115.440 115.700 -0.398 0.000 2.559 164 S HA 0.345 4.815 4.470 -0.000 0.000 0.226 164 S C 0.401 174.840 174.600 -0.268 0.000 1.000 164 S CA -0.110 57.934 58.200 -0.261 0.000 0.948 164 S CB 0.987 64.070 63.200 -0.194 0.000 0.870 164 S HN 0.521 nan 8.310 nan 0.000 0.497 165 A N 2.044 124.595 122.820 -0.447 0.000 2.498 165 A HA 0.383 4.703 4.320 -0.000 0.000 0.239 165 A C 0.098 177.540 177.584 -0.238 0.000 1.068 165 A CA 0.270 52.058 52.037 -0.415 0.000 0.766 165 A CB 0.198 18.727 19.000 -0.784 0.000 1.003 165 A HN 0.414 nan 8.150 nan 0.000 0.497 166 E N 1.971 122.087 120.200 -0.140 0.000 2.275 166 E HA 0.437 4.786 4.350 -0.000 0.000 0.270 166 E C -2.255 174.308 176.600 -0.061 0.000 0.882 166 E CA -1.535 54.812 56.400 -0.089 0.000 0.758 166 E CB 1.474 31.137 29.700 -0.062 0.000 1.195 166 E HN 0.769 nan 8.360 nan 0.000 0.419 167 P HA 0.029 nan 4.420 nan 0.000 0.274 167 P C -0.099 177.147 177.300 -0.089 0.000 1.260 167 P CA -0.506 62.558 63.100 -0.060 0.000 0.793 167 P CB 0.714 32.384 31.700 -0.051 0.000 1.048 168 S N -0.631 115.030 115.700 -0.066 0.000 2.558 168 S HA 0.022 4.491 4.470 -0.000 0.000 0.293 168 S C 1.152 175.665 174.600 -0.144 0.000 1.292 168 S CA -0.244 57.914 58.200 -0.069 0.000 1.063 168 S CB -0.191 63.041 63.200 0.053 0.000 0.831 168 S HN 0.346 nan 8.310 nan 0.000 0.499 169 V N 3.274 122.986 119.914 -0.337 0.000 3.647 169 V HA 0.427 4.547 4.120 -0.000 0.000 0.279 169 V C 0.206 176.144 176.094 -0.259 0.000 1.314 169 V CA -0.142 61.983 62.300 -0.292 0.000 1.125 169 V CB -1.095 30.465 31.823 -0.439 0.000 0.907 169 V HN 0.615 nan 8.190 nan 0.000 0.434 170 F N 1.662 121.663 119.950 0.086 0.000 2.370 170 F HA 0.706 5.233 4.527 -0.000 0.000 0.324 170 F C 0.332 176.194 175.800 0.103 0.000 1.116 170 F CA -0.677 57.408 58.000 0.142 0.000 1.123 170 F CB 1.481 40.551 39.000 0.116 0.000 1.238 170 F HN 0.039 nan 8.300 nan 0.000 0.536 171 V N -0.041 120.075 119.914 0.337 0.000 3.001 171 V HA 0.642 4.762 4.120 -0.000 0.000 0.314 171 V C 0.345 176.553 176.094 0.189 0.000 1.099 171 V CA -1.076 61.328 62.300 0.174 0.000 0.989 171 V CB 1.940 33.796 31.823 0.055 0.000 1.040 171 V HN 0.699 nan 8.190 nan 0.000 0.434 172 R N 1.626 122.200 120.500 0.122 0.000 2.153 172 R HA 0.206 4.546 4.340 -0.000 0.000 0.218 172 R C 0.839 177.224 176.300 0.141 0.000 1.072 172 R CA 1.743 57.916 56.100 0.121 0.000 0.990 172 R CB -0.417 29.929 30.300 0.078 0.000 0.889 172 R HN 1.133 nan 8.270 nan 0.000 0.452 173 T N -5.298 109.334 114.554 0.128 0.000 2.883 173 T HA 0.284 4.634 4.350 -0.000 0.000 0.301 173 T C 0.652 175.448 174.700 0.159 0.000 1.158 173 T CA -0.419 61.773 62.100 0.154 0.000 1.007 173 T CB 1.565 70.496 68.868 0.105 0.000 1.186 173 T HN -0.051 nan 8.240 nan 0.000 0.499 174 T N 1.386 116.076 114.554 0.228 0.000 2.720 174 T HA -0.086 4.264 4.350 -0.000 0.000 0.268 174 T C 2.386 177.161 174.700 0.126 0.000 1.037 174 T CA 1.870 64.131 62.100 0.267 0.000 1.144 174 T CB -0.845 68.206 68.868 0.305 0.000 0.864 174 T HN 0.871 nan 8.240 nan 0.000 0.444 175 A N 1.191 124.072 122.820 0.103 0.000 1.940 175 A HA -0.177 4.143 4.320 -0.000 0.000 0.219 175 A C 2.197 179.775 177.584 -0.010 0.000 1.176 175 A CA 2.013 54.085 52.037 0.058 0.000 0.631 175 A CB -0.623 18.413 19.000 0.061 0.000 0.814 175 A HN 0.628 nan 8.150 nan 0.000 0.446 176 E N -0.741 119.440 120.200 -0.031 0.000 2.106 176 E HA -0.098 4.251 4.350 -0.000 0.000 0.192 176 E C 2.043 178.523 176.600 -0.200 0.000 0.984 176 E CA 0.932 57.283 56.400 -0.083 0.000 0.806 176 E CB -0.357 29.314 29.700 -0.049 0.000 0.750 176 E HN 0.538 nan 8.360 nan 0.000 0.458 177 G N 0.205 108.787 108.800 -0.364 0.000 2.394 177 G HA2 -0.191 3.768 3.960 -0.000 0.000 0.215 177 G HA3 -0.191 3.768 3.960 -0.000 0.000 0.215 177 G C 1.625 176.258 174.900 -0.446 0.000 1.165 177 G CA 0.739 45.350 45.100 -0.816 0.000 0.784 177 G HN 0.205 nan 8.290 nan 0.000 0.535 178 V N 1.567 121.355 119.914 -0.209 0.000 2.358 178 V HA -0.110 4.010 4.120 -0.000 0.000 0.246 178 V C 3.312 179.407 176.094 0.001 0.000 1.047 178 V CA 1.947 64.250 62.300 0.006 0.000 1.035 178 V CB -0.774 31.095 31.823 0.077 0.000 0.658 178 V HN 0.457 nan 8.190 nan 0.000 0.452 179 A N 0.005 122.802 122.820 -0.038 0.000 1.902 179 A HA -0.258 4.062 4.320 -0.000 0.000 0.217 179 A C 2.397 179.951 177.584 -0.049 0.000 1.181 179 A CA 2.057 54.075 52.037 -0.032 0.000 0.623 179 A CB -0.563 18.413 19.000 -0.041 0.000 0.818 179 A HN 0.487 nan 8.150 nan 0.000 0.443 180 R N -0.489 119.944 120.500 -0.113 0.000 2.096 180 R HA -0.089 4.251 4.340 -0.000 0.000 0.235 180 R C 1.904 178.203 176.300 -0.001 0.000 1.127 180 R CA 1.668 57.658 56.100 -0.183 0.000 0.968 180 R CB -0.357 29.635 30.300 -0.513 0.000 0.861 180 R HN 0.314 nan 8.270 nan 0.000 0.440 181 V N 0.806 120.814 119.914 0.156 0.000 2.307 181 V HA -0.218 3.902 4.120 -0.000 0.000 0.245 181 V C 2.338 178.508 176.094 0.127 0.000 1.045 181 V CA 1.940 64.388 62.300 0.247 0.000 1.024 181 V CB -0.487 31.477 31.823 0.236 0.000 0.651 181 V HN 0.374 nan 8.190 nan 0.000 0.449 182 R N 0.126 120.673 120.500 0.078 0.000 2.120 182 R HA -0.136 4.204 4.340 -0.000 0.000 0.234 182 R C 2.077 178.398 176.300 0.037 0.000 1.123 182 R CA 1.296 57.426 56.100 0.051 0.000 0.975 182 R CB -0.202 30.119 30.300 0.035 0.000 0.866 182 R HN 0.504 nan 8.270 nan 0.000 0.446 183 K N -0.620 119.794 120.400 0.023 0.000 2.367 183 K HA 0.146 4.466 4.320 -0.000 0.000 0.194 183 K C 1.073 177.683 176.600 0.016 0.000 1.027 183 K CA 0.169 56.462 56.287 0.010 0.000 1.075 183 K CB 0.800 33.292 32.500 -0.013 0.000 0.845 183 K HN -0.072 nan 8.250 nan 0.000 0.529 184 S N 1.131 116.856 115.700 0.041 0.000 2.605 184 S HA 0.077 4.546 4.470 -0.000 0.000 0.217 184 S C -0.195 174.443 174.600 0.064 0.000 0.958 184 S CA -0.021 58.213 58.200 0.057 0.000 0.919 184 S CB -0.058 63.208 63.200 0.111 0.000 0.780 184 S HN 0.234 nan 8.310 nan 0.000 0.507 185 K N 0.528 120.960 120.400 0.053 0.000 3.077 185 K HA -0.219 4.101 4.320 -0.000 0.000 0.264 185 K C 0.821 177.453 176.600 0.053 0.000 1.008 185 K CA 0.263 56.577 56.287 0.046 0.000 0.740 185 K CB -2.206 30.314 32.500 0.034 0.000 1.273 185 K HN 0.573 nan 8.250 nan 0.000 0.477 186 G N -0.241 108.601 108.800 0.070 0.000 2.179 186 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.260 186 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.260 186 G C 0.614 175.561 174.900 0.078 0.000 0.977 186 G CA 0.527 45.667 45.100 0.067 0.000 0.641 186 G HN 0.233 nan 8.290 nan 0.000 0.533 187 K N -0.779 119.681 120.400 0.100 0.000 2.404 187 K HA 0.290 4.609 4.320 -0.000 0.000 0.194 187 K C -0.115 176.600 176.600 0.192 0.000 1.023 187 K CA -0.079 56.276 56.287 0.113 0.000 1.094 187 K CB 0.281 32.836 32.500 0.090 0.000 0.841 187 K HN 0.582 nan 8.250 nan 0.000 0.523 188 Y N 0.053 120.391 120.300 0.064 0.000 2.433 188 Y HA 0.484 5.034 4.550 -0.000 0.000 0.337 188 Y C -1.527 174.446 175.900 0.122 0.000 1.026 188 Y CA -1.351 56.803 58.100 0.091 0.000 1.037 188 Y CB 1.611 40.106 38.460 0.058 0.000 1.245 188 Y HN -0.039 nan 8.280 nan 0.000 0.443 189 A N 5.045 127.601 122.820 -0.440 0.000 2.350 189 A HA 0.639 4.959 4.320 -0.000 0.000 0.324 189 A C -2.421 174.930 177.584 -0.389 0.000 1.118 189 A CA -0.566 51.327 52.037 -0.240 0.000 0.783 189 A CB 0.847 19.782 19.000 -0.107 0.000 1.236 189 A HN 0.678 nan 8.150 nan 0.000 0.457 190 Y N 1.953 122.125 120.300 -0.213 0.000 2.352 190 Y HA 0.617 5.167 4.550 -0.000 0.000 0.339 190 Y C -0.968 174.944 175.900 0.020 0.000 0.992 190 Y CA -1.302 56.757 58.100 -0.068 0.000 1.100 190 Y CB 1.380 39.927 38.460 0.144 0.000 1.192 190 Y HN 0.556 nan 8.280 nan 0.000 0.458 191 L N 8.145 129.176 121.223 -0.319 0.000 2.257 191 L HA 0.551 4.890 4.340 -0.000 0.000 0.290 191 L C -0.673 175.877 176.870 -0.533 0.000 1.044 191 L CA -0.425 54.258 54.840 -0.261 0.000 0.810 191 L CB 0.508 42.561 42.059 -0.010 0.000 1.193 191 L HN 0.656 nan 8.230 nan 0.000 0.425 192 L N -0.082 120.912 121.223 -0.381 0.000 2.491 192 L HA 0.635 4.975 4.340 -0.000 0.000 0.254 192 L C -0.822 175.975 176.870 -0.123 0.000 1.048 192 L CA -1.104 53.553 54.840 -0.304 0.000 0.855 192 L CB 1.877 43.748 42.059 -0.312 0.000 1.466 192 L HN 0.334 nan 8.230 nan 0.000 0.409 193 E N 0.648 120.809 120.200 -0.065 0.000 2.392 193 E HA 0.060 4.410 4.350 -0.000 0.000 0.264 193 E C 0.951 177.566 176.600 0.026 0.000 1.024 193 E CA 0.479 56.853 56.400 -0.042 0.000 0.903 193 E CB 1.237 30.936 29.700 -0.001 0.000 0.963 193 E HN 0.766 nan 8.360 nan 0.000 0.432 194 S N 1.738 117.429 115.700 -0.015 0.000 2.392 194 S HA -0.290 4.180 4.470 -0.000 0.000 0.232 194 S C 1.973 176.656 174.600 0.138 0.000 1.041 194 S CA 1.938 60.159 58.200 0.034 0.000 1.026 194 S CB -0.963 62.223 63.200 -0.024 0.000 0.845 194 S HN 0.750 nan 8.310 nan 0.000 0.465 195 T N 0.590 115.241 114.554 0.162 0.000 2.684 195 T HA -0.077 4.273 4.350 -0.000 0.000 0.267 195 T C 1.872 176.914 174.700 0.570 0.000 1.036 195 T CA 1.574 63.886 62.100 0.353 0.000 1.148 195 T CB -0.538 68.590 68.868 0.434 0.000 0.863 195 T HN 0.225 nan 8.240 nan 0.000 0.436 196 M N 1.701 121.559 119.600 0.430 0.000 2.200 196 M HA 0.069 4.549 4.480 -0.000 0.000 0.265 196 M C 2.339 178.845 176.300 0.342 0.000 1.066 196 M CA 0.955 56.489 55.300 0.391 0.000 1.127 196 M CB -1.622 31.166 32.600 0.313 0.000 1.379 196 M HN 0.308 nan 8.290 nan 0.000 0.420 197 N N 0.996 119.853 118.700 0.262 0.000 2.058 197 N HA -0.169 4.571 4.740 -0.000 0.000 0.191 197 N C 1.535 177.183 175.510 0.230 0.000 1.037 197 N CA 1.573 54.748 53.050 0.208 0.000 0.848 197 N CB -0.091 38.479 38.487 0.139 0.000 1.021 197 N HN 0.436 nan 8.380 nan 0.000 0.422 198 E N -1.051 119.323 120.200 0.291 0.000 2.118 198 E HA -0.227 4.122 4.350 -0.000 0.000 0.195 198 E C 1.750 178.570 176.600 0.366 0.000 0.992 198 E CA 1.074 57.682 56.400 0.346 0.000 0.804 198 E CB -0.259 29.690 29.700 0.416 0.000 0.741 198 E HN 0.472 nan 8.360 nan 0.000 0.458 199 Y N 1.401 121.839 120.300 0.230 0.000 2.114 199 Y HA -0.216 4.334 4.550 -0.000 0.000 0.284 199 Y C 1.989 177.856 175.900 -0.055 0.000 1.143 199 Y CA 1.309 59.331 58.100 -0.130 0.000 1.135 199 Y CB -0.145 38.037 38.460 -0.463 0.000 0.980 199 Y HN -0.049 nan 8.280 nan 0.000 0.499 200 I N 0.990 121.515 120.570 -0.075 0.000 2.361 200 I HA -0.276 3.893 4.170 -0.000 0.000 0.251 200 I C 2.373 178.430 176.117 -0.100 0.000 1.133 200 I CA 1.726 62.938 61.300 -0.146 0.000 1.413 200 I CB -1.405 36.636 38.000 0.068 0.000 1.073 200 I HN 0.444 nan 8.210 nan 0.000 0.424 201 E N 0.524 120.725 120.200 0.002 0.000 2.267 201 E HA -0.220 4.130 4.350 -0.000 0.000 0.197 201 E C 1.322 177.926 176.600 0.005 0.000 0.998 201 E CA 0.860 57.281 56.400 0.035 0.000 0.830 201 E CB 0.262 30.021 29.700 0.098 0.000 0.751 201 E HN 0.412 nan 8.360 nan 0.000 0.491 202 Q N 0.250 120.017 119.800 -0.055 0.000 2.220 202 Q HA 0.122 4.462 4.340 -0.000 0.000 0.205 202 Q C -0.413 175.496 176.000 -0.152 0.000 0.865 202 Q CA 0.157 55.927 55.803 -0.055 0.000 0.960 202 Q CB 0.711 29.451 28.738 0.003 0.000 1.097 202 Q HN 0.031 nan 8.270 nan 0.000 0.493 203 R N 0.684 121.061 120.500 -0.206 0.000 2.589 203 R HA 0.407 4.746 4.340 -0.000 0.000 0.293 203 R C 0.018 176.261 176.300 -0.094 0.000 0.963 203 R CA -0.660 55.319 56.100 -0.202 0.000 0.905 203 R CB 1.227 31.339 30.300 -0.314 0.000 1.144 203 R HN -0.050 nan 8.270 nan 0.000 0.459 204 K N 2.803 123.167 120.400 -0.061 0.000 2.380 204 K HA 0.061 4.380 4.320 -0.000 0.000 0.267 204 K C -1.320 175.267 176.600 -0.023 0.000 0.990 204 K CA -0.860 55.410 56.287 -0.028 0.000 0.946 204 K CB 0.433 32.924 32.500 -0.016 0.000 0.937 204 K HN 0.338 nan 8.250 nan 0.000 0.491 205 P HA 0.054 nan 4.420 nan 0.000 0.258 205 P C -0.758 176.543 177.300 0.002 0.000 1.403 205 P CA -0.021 63.079 63.100 -0.001 0.000 0.826 205 P CB -0.472 31.232 31.700 0.006 0.000 1.414 206 c N 1.188 119.785 118.600 -0.004 0.000 4.028 206 c HA -0.120 4.450 4.570 -0.000 0.000 0.300 206 c C 1.127 175.226 174.090 0.015 0.000 1.399 206 c CA 0.897 57.228 56.329 0.003 0.000 2.051 206 c CB -3.155 39.358 42.510 0.006 0.000 1.318 206 c HN 0.520 nan 8.230 nan 0.000 0.696 207 D N -0.462 119.950 120.400 0.019 0.000 2.431 207 D HA 0.162 4.802 4.640 -0.000 0.000 0.213 207 D C 0.567 176.890 176.300 0.039 0.000 1.130 207 D CA 0.783 54.799 54.000 0.028 0.000 0.834 207 D CB 0.110 40.926 40.800 0.027 0.000 0.985 207 D HN 0.717 nan 8.370 nan 0.000 0.504 208 T N -1.838 112.741 114.554 0.043 0.000 2.930 208 T HA 0.732 5.081 4.350 -0.000 0.000 0.290 208 T C -0.080 174.654 174.700 0.057 0.000 1.052 208 T CA -0.962 61.173 62.100 0.058 0.000 1.017 208 T CB 2.374 71.288 68.868 0.076 0.000 1.137 208 T HN 0.241 nan 8.240 nan 0.000 0.511 209 M N -0.124 119.514 119.600 0.064 0.000 2.534 209 M HA 0.586 5.065 4.480 -0.000 0.000 0.280 209 M C -1.535 174.803 176.300 0.064 0.000 1.217 209 M CA -1.039 54.298 55.300 0.061 0.000 0.893 209 M CB 2.342 34.971 32.600 0.048 0.000 1.730 209 M HN 0.707 nan 8.290 nan 0.000 0.483 210 K N 2.588 123.028 120.400 0.066 0.000 2.227 210 K HA 0.643 4.963 4.320 -0.000 0.000 0.280 210 K C -1.181 175.443 176.600 0.040 0.000 1.041 210 K CA -0.621 55.702 56.287 0.059 0.000 0.905 210 K CB 1.104 33.647 32.500 0.071 0.000 1.068 210 K HN 0.696 nan 8.250 nan 0.000 0.470 211 V N 0.712 120.643 119.914 0.028 0.000 2.769 211 V HA 0.885 5.005 4.120 -0.000 0.000 0.312 211 V C 0.192 176.294 176.094 0.013 0.000 1.061 211 V CA -0.025 62.286 62.300 0.018 0.000 0.931 211 V CB 0.767 32.598 31.823 0.013 0.000 1.010 211 V HN 1.086 nan 8.190 nan 0.000 0.433 212 G N 1.862 110.669 108.800 0.012 0.000 2.829 212 G HA2 0.346 4.306 3.960 -0.000 0.000 0.628 212 G HA3 0.346 4.306 3.960 -0.000 0.000 0.628 212 G C 0.165 175.071 174.900 0.010 0.000 1.412 212 G CA -0.096 45.011 45.100 0.013 0.000 0.864 212 G HN 2.045 nan 8.290 nan 0.000 0.544 213 G N -0.433 108.374 108.800 0.012 0.000 2.547 213 G HA2 0.534 4.494 3.960 -0.000 0.000 0.291 213 G HA3 0.534 4.494 3.960 -0.000 0.000 0.291 213 G C 0.143 175.039 174.900 -0.007 0.000 1.211 213 G CA -0.199 44.902 45.100 0.002 0.000 0.950 213 G HN 0.839 nan 8.290 nan 0.000 0.504 214 N N -0.729 117.951 118.700 -0.034 0.000 2.479 214 N HA 0.080 4.819 4.740 -0.000 0.000 0.257 214 N C 1.168 176.635 175.510 -0.072 0.000 1.232 214 N CA -0.564 52.440 53.050 -0.077 0.000 0.920 214 N CB 1.469 39.890 38.487 -0.111 0.000 1.105 214 N HN 0.150 nan 8.380 nan 0.000 0.444 215 L N 0.587 121.720 121.223 -0.149 0.000 2.240 215 L HA 0.013 4.353 4.340 -0.000 0.000 0.211 215 L C 0.702 177.456 176.870 -0.192 0.000 1.106 215 L CA 1.359 56.112 54.840 -0.145 0.000 0.793 215 L CB -0.560 41.233 42.059 -0.442 0.000 0.927 215 L HN 0.685 nan 8.230 nan 0.000 0.446 216 D N -3.835 116.363 120.400 -0.337 0.000 2.752 216 D HA 0.407 5.047 4.640 -0.000 0.000 0.313 216 D C -0.883 175.275 176.300 -0.237 0.000 1.225 216 D CA -0.722 53.107 54.000 -0.285 0.000 0.976 216 D CB 1.150 41.645 40.800 -0.508 0.000 1.443 216 D HN -0.252 nan 8.370 nan 0.000 0.515 217 S N -0.946 114.636 115.700 -0.196 0.000 2.733 217 S HA 0.642 5.112 4.470 -0.000 0.000 0.294 217 S C -0.577 173.904 174.600 -0.199 0.000 1.149 217 S CA -0.938 57.152 58.200 -0.184 0.000 1.034 217 S CB 1.217 64.340 63.200 -0.129 0.000 1.015 217 S HN 0.639 nan 8.310 nan 0.000 0.486 218 K N 1.064 121.315 120.400 -0.249 0.000 2.308 218 K HA 0.888 5.208 4.320 -0.000 0.000 0.268 218 K C -0.415 175.983 176.600 -0.337 0.000 0.992 218 K CA -1.268 54.861 56.287 -0.264 0.000 0.836 218 K CB 0.863 33.202 32.500 -0.269 0.000 1.507 218 K HN 0.622 nan 8.250 nan 0.000 0.394 219 G N -0.489 108.088 108.800 -0.372 0.000 2.649 219 G HA2 0.540 4.500 3.960 -0.000 0.000 0.290 219 G HA3 0.540 4.500 3.960 -0.000 0.000 0.290 219 G C -2.044 172.585 174.900 -0.452 0.000 1.426 219 G CA -0.646 44.166 45.100 -0.480 0.000 0.794 219 G HN 0.287 nan 8.290 nan 0.000 0.483 220 Y N -0.430 119.549 120.300 -0.535 0.000 2.361 220 Y HA 0.733 5.283 4.550 -0.000 0.000 0.332 220 Y C 0.880 176.391 175.900 -0.648 0.000 1.101 220 Y CA -0.917 56.798 58.100 -0.642 0.000 1.137 220 Y CB 2.072 39.951 38.460 -0.969 0.000 1.207 220 Y HN 0.758 nan 8.280 nan 0.000 0.463 221 G N 1.781 110.591 108.800 0.015 0.000 2.619 221 G HA2 0.628 4.588 3.960 -0.000 0.000 0.296 221 G HA3 0.628 4.588 3.960 -0.000 0.000 0.296 221 G C -1.462 173.814 174.900 0.627 0.000 1.334 221 G CA -0.958 44.345 45.100 0.338 0.000 0.934 221 G HN 0.544 nan 8.290 nan 0.000 0.476 222 I N 1.384 122.271 120.570 0.529 0.000 2.416 222 I HA 0.432 4.601 4.170 -0.000 0.000 0.288 222 I C 0.789 176.991 176.117 0.141 0.000 1.051 222 I CA -0.235 61.246 61.300 0.302 0.000 1.375 222 I CB 1.464 39.571 38.000 0.177 0.000 1.407 222 I HN 0.512 nan 8.210 nan 0.000 0.516 223 A N 5.067 127.861 122.820 -0.042 0.000 2.324 223 A HA 0.840 5.160 4.320 -0.000 0.000 0.330 223 A C -0.089 177.346 177.584 -0.248 0.000 1.165 223 A CA -0.392 51.436 52.037 -0.348 0.000 0.813 223 A CB 1.061 19.656 19.000 -0.675 0.000 1.197 223 A HN 0.723 nan 8.150 nan 0.000 0.484 224 T N -0.301 114.091 114.554 -0.270 0.000 2.896 224 T HA 0.726 5.076 4.350 -0.000 0.000 0.297 224 T C -3.198 171.365 174.700 -0.229 0.000 1.108 224 T CA -2.089 59.889 62.100 -0.203 0.000 1.004 224 T CB 1.488 70.271 68.868 -0.141 0.000 1.159 224 T HN 0.292 nan 8.240 nan 0.000 0.499 225 P HA 0.217 nan 4.420 nan 0.000 0.268 225 P C -0.334 176.866 177.300 -0.167 0.000 1.205 225 P CA -0.420 62.563 63.100 -0.195 0.000 0.771 225 P CB 0.357 31.963 31.700 -0.157 0.000 0.858 226 K N 2.043 122.340 120.400 -0.172 0.000 2.511 226 K HA 0.175 4.495 4.320 -0.000 0.000 0.280 226 K C 1.262 177.805 176.600 -0.096 0.000 1.008 226 K CA 1.404 57.613 56.287 -0.130 0.000 1.050 226 K CB -0.621 31.804 32.500 -0.125 0.000 0.889 226 K HN 0.796 nan 8.250 nan 0.000 0.484 227 G N 1.965 110.719 108.800 -0.075 0.000 2.148 227 G HA2 -0.300 3.659 3.960 -0.000 0.000 0.254 227 G HA3 -0.300 3.659 3.960 -0.000 0.000 0.254 227 G C 0.125 174.989 174.900 -0.059 0.000 0.981 227 G CA 0.445 45.510 45.100 -0.058 0.000 0.670 227 G HN 0.665 nan 8.290 nan 0.000 0.528 228 S N 0.091 115.747 115.700 -0.074 0.000 2.572 228 S HA 0.475 4.944 4.470 -0.000 0.000 0.279 228 S C 1.919 176.484 174.600 -0.058 0.000 1.341 228 S CA 0.897 59.051 58.200 -0.076 0.000 1.043 228 S CB 0.892 64.032 63.200 -0.099 0.000 0.887 228 S HN 1.491 nan 8.310 nan 0.000 0.516 229 S N 4.346 120.012 115.700 -0.055 0.000 2.522 229 S HA 0.073 4.543 4.470 -0.000 0.000 0.227 229 S C 1.507 176.088 174.600 -0.032 0.000 0.986 229 S CA 0.227 58.405 58.200 -0.037 0.000 0.929 229 S CB -0.413 62.768 63.200 -0.033 0.000 0.769 229 S HN 0.720 nan 8.310 nan 0.000 0.529 230 L N 0.968 122.158 121.223 -0.055 0.000 2.375 230 L HA 0.218 4.557 4.340 -0.000 0.000 0.215 230 L C 2.809 179.674 176.870 -0.009 0.000 1.108 230 L CA 0.516 55.331 54.840 -0.042 0.000 0.830 230 L CB -1.032 40.953 42.059 -0.124 0.000 0.959 230 L HN 0.486 nan 8.230 nan 0.000 0.457 231 G N 1.027 109.811 108.800 -0.027 0.000 2.599 231 G HA2 -0.440 3.519 3.960 -0.000 0.000 0.219 231 G HA3 -0.440 3.519 3.960 -0.000 0.000 0.219 231 G C 1.282 176.191 174.900 0.014 0.000 1.193 231 G CA 1.605 46.697 45.100 -0.013 0.000 0.778 231 G HN 0.405 nan 8.290 nan 0.000 0.589 232 N N 1.032 119.740 118.700 0.014 0.000 2.043 232 N HA -0.036 4.704 4.740 -0.000 0.000 0.193 232 N C 2.427 177.959 175.510 0.036 0.000 1.037 232 N CA 2.257 55.321 53.050 0.022 0.000 0.851 232 N CB -0.490 38.008 38.487 0.017 0.000 1.027 232 N HN 0.313 nan 8.380 nan 0.000 0.422 233 A N -0.053 122.795 122.820 0.047 0.000 1.877 233 A HA -0.074 4.246 4.320 -0.000 0.000 0.216 233 A C 2.475 180.103 177.584 0.072 0.000 1.186 233 A CA 1.666 53.742 52.037 0.065 0.000 0.620 233 A CB -1.013 18.043 19.000 0.092 0.000 0.822 233 A HN 0.205 nan 8.150 nan 0.000 0.443 234 V N 0.899 120.864 119.914 0.084 0.000 2.332 234 V HA -0.300 3.819 4.120 -0.000 0.000 0.248 234 V C 2.472 178.604 176.094 0.063 0.000 1.055 234 V CA 2.466 64.817 62.300 0.086 0.000 1.038 234 V CB -1.108 30.766 31.823 0.085 0.000 0.651 234 V HN 0.778 nan 8.190 nan 0.000 0.450 235 N N 0.179 118.915 118.700 0.059 0.000 2.084 235 N HA -0.149 4.590 4.740 -0.000 0.000 0.190 235 N C 1.652 177.187 175.510 0.042 0.000 1.030 235 N CA 1.679 54.764 53.050 0.059 0.000 0.849 235 N CB -0.297 38.220 38.487 0.051 0.000 1.012 235 N HN 0.456 nan 8.380 nan 0.000 0.423 236 L N -0.409 120.834 121.223 0.032 0.000 2.141 236 L HA -0.044 4.296 4.340 -0.000 0.000 0.209 236 L C 2.416 179.284 176.870 -0.003 0.000 1.094 236 L CA 1.022 55.872 54.840 0.017 0.000 0.763 236 L CB -0.626 41.446 42.059 0.021 0.000 0.908 236 L HN 0.241 nan 8.230 nan 0.000 0.437 237 A N -0.062 122.756 122.820 -0.003 0.000 1.877 237 A HA -0.140 4.180 4.320 -0.000 0.000 0.216 237 A C 2.354 179.893 177.584 -0.075 0.000 1.186 237 A CA 1.681 53.683 52.037 -0.058 0.000 0.620 237 A CB -0.796 18.190 19.000 -0.022 0.000 0.822 237 A HN 0.165 nan 8.150 nan 0.000 0.443 238 V N 0.226 120.135 119.914 -0.008 0.000 2.287 238 V HA -0.278 3.842 4.120 -0.000 0.000 0.248 238 V C 2.590 178.698 176.094 0.023 0.000 1.053 238 V CA 2.043 64.361 62.300 0.030 0.000 1.027 238 V CB -0.785 31.103 31.823 0.109 0.000 0.646 238 V HN 0.565 nan 8.190 nan 0.000 0.447 239 L N -0.310 120.923 121.223 0.017 0.000 2.046 239 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 239 L C 2.609 179.469 176.870 -0.016 0.000 1.077 239 L CA 1.847 56.693 54.840 0.010 0.000 0.747 239 L CB -0.611 41.454 42.059 0.011 0.000 0.896 239 L HN 0.300 nan 8.230 nan 0.000 0.432 240 K N 0.930 121.301 120.400 -0.047 0.000 2.009 240 K HA -0.173 4.146 4.320 -0.000 0.000 0.210 240 K C 1.972 178.512 176.600 -0.099 0.000 1.049 240 K CA 1.675 57.914 56.287 -0.079 0.000 0.929 240 K CB -0.454 31.970 32.500 -0.127 0.000 0.714 240 K HN 0.157 nan 8.250 nan 0.000 0.440 241 L N 0.607 121.749 121.223 -0.136 0.000 2.083 241 L HA -0.159 4.180 4.340 -0.000 0.000 0.209 241 L C 2.289 179.138 176.870 -0.034 0.000 1.083 241 L CA 1.446 56.215 54.840 -0.118 0.000 0.752 241 L CB -0.652 41.323 42.059 -0.140 0.000 0.899 241 L HN 0.361 nan 8.230 nan 0.000 0.433 242 N N 0.474 119.173 118.700 -0.001 0.000 2.142 242 N HA -0.195 4.545 4.740 -0.000 0.000 0.186 242 N C 1.734 177.253 175.510 0.015 0.000 1.023 242 N CA 1.377 54.446 53.050 0.031 0.000 0.852 242 N CB 0.064 38.581 38.487 0.050 0.000 0.998 242 N HN 0.270 nan 8.380 nan 0.000 0.424 243 E N -0.764 119.437 120.200 0.001 0.000 2.150 243 E HA -0.120 4.229 4.350 -0.000 0.000 0.193 243 E C 1.276 177.875 176.600 -0.001 0.000 0.985 243 E CA 0.703 57.103 56.400 -0.000 0.000 0.814 243 E CB 0.056 29.753 29.700 -0.005 0.000 0.752 243 E HN 0.431 nan 8.360 nan 0.000 0.466 244 Q N -0.889 118.906 119.800 -0.008 0.000 2.451 244 Q HA 0.046 4.386 4.340 -0.000 0.000 0.206 244 Q C 1.321 177.325 176.000 0.007 0.000 0.947 244 Q CA 0.874 56.675 55.803 -0.003 0.000 0.937 244 Q CB 0.975 29.706 28.738 -0.013 0.000 1.025 244 Q HN 0.426 nan 8.270 nan 0.000 0.511 245 G N 0.975 109.783 108.800 0.013 0.000 2.176 245 G HA2 -0.324 3.635 3.960 -0.000 0.000 0.253 245 G HA3 -0.324 3.635 3.960 -0.000 0.000 0.253 245 G C 0.711 175.632 174.900 0.034 0.000 0.979 245 G CA 0.492 45.608 45.100 0.025 0.000 0.641 245 G HN 0.397 nan 8.290 nan 0.000 0.530 246 L N 0.707 121.943 121.223 0.022 0.000 2.046 246 L HA 0.163 4.503 4.340 -0.000 0.000 0.208 246 L C 2.717 179.613 176.870 0.042 0.000 1.077 246 L CA 2.602 57.455 54.840 0.020 0.000 0.747 246 L CB -0.387 41.667 42.059 -0.009 0.000 0.896 246 L HN 0.405 nan 8.230 nan 0.000 0.432 247 L N -0.672 120.591 121.223 0.066 0.000 2.083 247 L HA -0.193 4.147 4.340 -0.000 0.000 0.209 247 L C 2.199 179.183 176.870 0.190 0.000 1.083 247 L CA 1.331 56.261 54.840 0.150 0.000 0.752 247 L CB -0.982 41.196 42.059 0.199 0.000 0.899 247 L HN 0.330 nan 8.230 nan 0.000 0.433 248 D N 0.055 120.528 120.400 0.122 0.000 2.149 248 D HA -0.159 4.481 4.640 -0.000 0.000 0.201 248 D C 2.114 178.491 176.300 0.127 0.000 0.972 248 D CA 0.938 55.003 54.000 0.109 0.000 0.835 248 D CB 0.015 40.856 40.800 0.068 0.000 0.966 248 D HN 0.250 nan 8.370 nan 0.000 0.476 249 K N 0.341 120.805 120.400 0.107 0.000 2.097 249 K HA -0.115 4.205 4.320 -0.000 0.000 0.205 249 K C 2.009 178.695 176.600 0.144 0.000 1.050 249 K CA 0.434 56.781 56.287 0.100 0.000 0.938 249 K CB 0.015 32.553 32.500 0.064 0.000 0.718 249 K HN -0.024 nan 8.250 nan 0.000 0.442 250 L N 1.672 123.000 121.223 0.176 0.000 2.093 250 L HA -0.119 4.220 4.340 -0.000 0.000 0.208 250 L C 2.280 179.488 176.870 0.563 0.000 1.085 250 L CA 1.647 56.654 54.840 0.279 0.000 0.755 250 L CB -0.527 41.538 42.059 0.010 0.000 0.904 250 L HN 0.111 nan 8.230 nan 0.000 0.435 251 K N -0.850 119.835 120.400 0.475 0.000 2.097 251 K HA -0.137 4.183 4.320 -0.000 0.000 0.205 251 K C 1.837 178.649 176.600 0.354 0.000 1.050 251 K CA 1.051 57.523 56.287 0.307 0.000 0.938 251 K CB 0.088 32.522 32.500 -0.110 0.000 0.718 251 K HN 0.327 nan 8.250 nan 0.000 0.442 252 N N 1.314 120.189 118.700 0.292 0.000 2.188 252 N HA -0.180 4.560 4.740 -0.000 0.000 0.184 252 N C 1.605 177.256 175.510 0.235 0.000 1.018 252 N CA 1.012 54.251 53.050 0.315 0.000 0.858 252 N CB -0.109 38.513 38.487 0.225 0.000 0.989 252 N HN 0.284 nan 8.380 nan 0.000 0.426 253 K N 0.047 120.534 120.400 0.145 0.000 2.002 253 K HA -0.140 4.180 4.320 -0.000 0.000 0.209 253 K C 1.568 178.047 176.600 -0.201 0.000 1.048 253 K CA 1.319 57.547 56.287 -0.099 0.000 0.930 253 K CB -0.153 32.194 32.500 -0.256 0.000 0.714 253 K HN 0.169 nan 8.250 nan 0.000 0.438 254 W N -0.869 120.593 121.300 0.269 0.000 2.863 254 W HA 0.058 4.718 4.660 -0.000 0.000 0.258 254 W C 1.936 178.491 176.519 0.061 0.000 1.298 254 W CA -0.493 56.947 57.345 0.157 0.000 1.451 254 W CB 0.057 29.593 29.460 0.125 0.000 1.107 254 W HN 0.205 nan 8.180 nan 0.000 0.641 255 W N -1.922 119.392 121.300 0.022 0.000 2.726 255 W HA -0.046 4.614 4.660 -0.000 0.000 0.285 255 W C 1.571 177.837 176.519 -0.422 0.000 1.110 255 W CA 0.891 58.068 57.345 -0.280 0.000 1.579 255 W CB -0.814 28.158 29.460 -0.812 0.000 1.118 255 W HN -0.127 nan 8.180 nan 0.000 0.556 256 Y N 0.211 120.731 120.300 0.366 0.000 2.500 256 Y HA 0.011 4.560 4.550 -0.000 0.000 0.284 256 Y C 1.920 177.886 175.900 0.111 0.000 1.118 256 Y CA 0.338 58.558 58.100 0.199 0.000 1.241 256 Y CB -1.094 37.468 38.460 0.169 0.000 1.171 256 Y HN -0.212 nan 8.280 nan 0.000 0.540 257 D N 0.615 121.134 120.400 0.198 0.000 2.218 257 D HA -0.110 4.530 4.640 -0.000 0.000 0.204 257 D C 1.033 177.356 176.300 0.038 0.000 0.976 257 D CA 1.373 55.425 54.000 0.088 0.000 0.853 257 D CB -0.124 40.688 40.800 0.019 0.000 0.939 257 D HN 0.310 nan 8.370 nan 0.000 0.481 258 K N 0.010 120.431 120.400 0.035 0.000 2.440 258 K HA 0.252 4.572 4.320 -0.000 0.000 0.206 258 K C 0.800 177.419 176.600 0.031 0.000 1.025 258 K CA -0.293 56.002 56.287 0.015 0.000 1.135 258 K CB 1.314 33.813 32.500 -0.002 0.000 0.856 258 K HN -0.040 nan 8.250 nan 0.000 0.502 259 G N 1.170 110.007 108.800 0.062 0.000 2.484 259 G HA2 -0.078 3.881 3.960 -0.000 0.000 0.235 259 G HA3 -0.078 3.881 3.960 -0.000 0.000 0.235 259 G C 0.055 174.968 174.900 0.023 0.000 1.282 259 G CA -0.145 44.985 45.100 0.049 0.000 0.857 259 G HN 0.283 nan 8.290 nan 0.000 0.571 260 E N -0.153 120.043 120.200 -0.007 0.000 2.526 260 E HA 0.134 4.484 4.350 -0.000 0.000 0.208 260 E C 0.248 176.849 176.600 0.002 0.000 0.997 260 E CA -0.317 56.079 56.400 -0.006 0.000 0.961 260 E CB 0.543 30.227 29.700 -0.027 0.000 1.030 260 E HN 0.427 nan 8.360 nan 0.000 0.483 261 c N 0.000 118.608 118.600 0.014 0.000 2.653 261 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 261 c CA 0.000 56.341 56.329 0.020 0.000 1.963 261 c CB 0.000 42.522 42.510 0.019 0.000 2.134 261 c HN 0.000 nan 8.230 nan 0.000 0.568