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 1mxu_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 0.000 176.614 176.600 0.023 0.000 0.988 4 K CA 0.000 56.294 56.287 0.011 0.000 0.838 4 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 5 T N 1.898 116.470 114.554 0.031 0.000 2.902 5 T HA 0.349 4.698 4.350 -0.000 0.000 0.301 5 T C 0.425 175.144 174.700 0.032 0.000 1.012 5 T CA -0.163 61.971 62.100 0.057 0.000 1.151 5 T CB 0.503 69.397 68.868 0.042 0.000 0.946 5 T HN 0.558 nan 8.240 nan 0.000 0.542 6 V N 5.045 124.992 119.914 0.054 0.000 2.455 6 V HA 0.118 4.238 4.120 -0.000 0.000 0.273 6 V C 0.459 176.571 176.094 0.030 0.000 1.045 6 V CA -0.517 61.747 62.300 -0.060 0.000 0.976 6 V CB 1.073 32.682 31.823 -0.357 0.000 0.993 6 V HN 0.658 nan 8.190 nan 0.000 0.475 7 V N 6.766 126.669 119.914 -0.018 0.000 2.408 7 V HA 0.204 4.324 4.120 -0.000 0.000 0.267 7 V C 0.164 176.255 176.094 -0.004 0.000 1.047 7 V CA -0.229 62.075 62.300 0.008 0.000 0.937 7 V CB 1.309 33.124 31.823 -0.013 0.000 0.999 7 V HN 0.613 nan 8.190 nan 0.000 0.472 8 V N 4.494 124.434 119.914 0.043 0.000 2.394 8 V HA 0.366 4.485 4.120 -0.000 0.000 0.282 8 V C 0.441 176.519 176.094 -0.027 0.000 1.031 8 V CA -0.222 62.086 62.300 0.014 0.000 0.881 8 V CB 1.738 33.605 31.823 0.073 0.000 0.982 8 V HN 0.901 nan 8.190 nan 0.000 0.451 9 T N 3.715 118.235 114.554 -0.058 0.000 2.829 9 T HA 0.634 4.984 4.350 -0.000 0.000 0.282 9 T C -0.252 174.384 174.700 -0.105 0.000 0.990 9 T CA 0.044 62.096 62.100 -0.079 0.000 1.028 9 T CB 1.369 70.193 68.868 -0.074 0.000 0.951 9 T HN 0.939 nan 8.240 nan 0.000 0.460 10 T N 3.398 117.867 114.554 -0.143 0.000 2.671 10 T HA 0.688 5.038 4.350 -0.000 0.000 0.300 10 T C -1.741 172.833 174.700 -0.210 0.000 1.238 10 T CA -0.675 61.322 62.100 -0.172 0.000 1.020 10 T CB 1.174 69.937 68.868 -0.176 0.000 1.503 10 T HN 0.693 nan 8.240 nan 0.000 0.497 11 I N 1.263 121.694 120.570 -0.231 0.000 2.769 11 I HA 0.536 4.706 4.170 -0.000 0.000 0.298 11 I C -1.162 174.854 176.117 -0.168 0.000 1.128 11 I CA -1.321 59.833 61.300 -0.244 0.000 1.031 11 I CB 1.799 39.545 38.000 -0.424 0.000 1.235 11 I HN 0.591 nan 8.210 nan 0.000 0.423 12 L N 5.843 126.993 121.223 -0.122 0.000 2.454 12 L HA 0.269 4.609 4.340 -0.000 0.000 0.284 12 L C -0.659 176.198 176.870 -0.020 0.000 1.139 12 L CA 0.359 55.163 54.840 -0.060 0.000 0.911 12 L CB -0.165 41.876 42.059 -0.031 0.000 1.262 12 L HN 0.479 nan 8.230 nan 0.000 0.453 13 E N 2.170 122.374 120.200 0.007 0.000 2.343 13 E HA 0.250 4.599 4.350 -0.000 0.000 0.260 13 E C -0.990 175.631 176.600 0.036 0.000 0.908 13 E CA -0.351 56.096 56.400 0.079 0.000 0.814 13 E CB 1.329 31.125 29.700 0.162 0.000 1.302 13 E HN 0.356 nan 8.360 nan 0.000 0.408 14 S N 5.738 121.402 115.700 -0.060 0.000 2.562 14 S HA 0.220 4.690 4.470 -0.000 0.000 0.281 14 S C -1.823 172.359 174.600 -0.697 0.000 1.333 14 S CA -0.746 57.287 58.200 -0.278 0.000 1.052 14 S CB 0.872 63.995 63.200 -0.128 0.000 0.884 14 S HN 0.524 nan 8.310 nan 0.000 0.506 15 P HA 0.191 nan 4.420 nan 0.000 0.259 15 P C -0.061 176.753 177.300 -0.809 0.000 1.530 15 P CA -0.051 62.485 63.100 -0.940 0.000 1.022 15 P CB 0.000 31.050 31.700 -1.084 0.000 1.514 16 Y N 0.198 120.262 120.300 -0.393 0.000 2.153 16 Y HA -0.012 4.538 4.550 -0.000 0.000 0.289 16 Y C 1.457 177.195 175.900 -0.270 0.000 1.127 16 Y CA 1.107 59.063 58.100 -0.240 0.000 1.131 16 Y CB -0.333 38.054 38.460 -0.121 0.000 0.995 16 Y HN -0.242 nan 8.280 nan 0.000 0.505 17 V N 1.258 121.128 119.914 -0.073 0.000 2.612 17 V HA 0.381 4.500 4.120 -0.000 0.000 0.301 17 V C -0.622 175.429 176.094 -0.072 0.000 1.059 17 V CA -0.894 61.344 62.300 -0.103 0.000 0.886 17 V CB 1.723 33.475 31.823 -0.118 0.000 1.007 17 V HN 0.088 nan 8.190 nan 0.000 0.426 18 M N 4.585 124.165 119.600 -0.033 0.000 2.550 18 M HA 0.644 5.124 4.480 -0.000 0.000 0.292 18 M C -0.999 175.356 176.300 0.090 0.000 1.221 18 M CA -0.794 54.515 55.300 0.016 0.000 0.873 18 M CB 2.453 35.044 32.600 -0.015 0.000 1.727 18 M HN 0.329 nan 8.290 nan 0.000 0.459 19 M N 1.940 121.568 119.600 0.047 0.000 2.200 19 M HA 0.310 4.789 4.480 -0.000 0.000 0.355 19 M C -0.182 176.149 176.300 0.051 0.000 1.283 19 M CA 0.171 55.447 55.300 -0.039 0.000 1.124 19 M CB 0.004 32.473 32.600 -0.218 0.000 1.625 19 M HN 0.533 nan 8.290 nan 0.000 0.463 20 K N 2.041 122.479 120.400 0.062 0.000 2.319 20 K HA 0.129 4.449 4.320 -0.000 0.000 0.265 20 K C 1.427 178.120 176.600 0.155 0.000 1.000 20 K CA 0.236 56.588 56.287 0.109 0.000 0.943 20 K CB 0.506 33.055 32.500 0.082 0.000 0.950 20 K HN 0.705 nan 8.250 nan 0.000 0.485 21 K N 1.149 121.614 120.400 0.109 0.000 2.074 21 K HA -0.222 4.098 4.320 -0.000 0.000 0.209 21 K C 1.489 178.110 176.600 0.035 0.000 1.048 21 K CA 2.507 58.844 56.287 0.083 0.000 0.926 21 K CB -1.568 nan 32.500 nan 0.000 0.713 21 K HN 0.835 nan 8.250 nan 0.000 0.444 22 N N 1.204 119.910 118.700 0.009 0.000 2.538 22 N HA 0.332 5.071 4.740 -0.000 0.000 0.291 22 N C 1.001 176.454 175.510 -0.094 0.000 1.323 22 N CA 0.497 53.507 53.050 -0.067 0.000 0.934 22 N CB -0.759 nan 38.487 nan 0.000 1.255 22 N HN 0.896 nan 8.380 nan 0.000 0.509 23 H N -3.090 115.948 119.070 -0.053 0.000 2.456 23 H HA 0.021 4.577 4.556 -0.000 0.000 0.296 23 H C 1.937 177.213 175.328 -0.087 0.000 1.079 23 H CA 1.987 57.975 56.048 -0.099 0.000 1.322 23 H CB -0.242 29.432 29.762 -0.146 0.000 1.388 23 H HN 0.489 nan 8.280 nan 0.000 0.538 24 E N 1.989 121.856 120.200 -0.555 0.000 2.265 24 E HA -0.049 4.301 4.350 -0.000 0.000 0.196 24 E C 1.992 178.512 176.600 -0.133 0.000 0.996 24 E CA 1.533 57.754 56.400 -0.298 0.000 0.832 24 E CB -0.519 nan 29.700 nan 0.000 0.756 24 E HN 0.578 nan 8.360 nan 0.000 0.491 25 M N -0.593 118.935 119.600 -0.120 0.000 2.514 25 M HA 0.306 4.785 4.480 -0.000 0.000 0.258 25 M C 0.772 177.045 176.300 -0.044 0.000 1.119 25 M CA 0.437 55.696 55.300 -0.068 0.000 1.111 25 M CB -0.364 32.200 32.600 -0.059 0.000 1.390 25 M HN 0.209 nan 8.290 nan 0.000 0.475 26 L N -0.227 120.970 121.223 -0.042 0.000 2.335 26 L HA 0.415 4.754 4.340 -0.000 0.000 0.268 26 L C -0.049 176.800 176.870 -0.035 0.000 1.016 26 L CA -0.746 54.075 54.840 -0.033 0.000 0.805 26 L CB 1.130 43.170 42.059 -0.032 0.000 1.311 26 L HN 0.040 nan 8.230 nan 0.000 0.456 27 E N -0.924 119.256 120.200 -0.035 0.000 2.343 27 E HA 0.516 4.866 4.350 -0.000 0.000 0.270 27 E C -0.130 176.451 176.600 -0.031 0.000 0.895 27 E CA -0.351 56.031 56.400 -0.030 0.000 0.767 27 E CB 2.094 31.782 29.700 -0.019 0.000 1.248 27 E HN 0.756 nan 8.360 nan 0.000 0.440 28 G N 2.356 111.147 108.800 -0.015 0.000 2.614 28 G HA2 -0.399 3.561 3.960 -0.000 0.000 0.303 28 G HA3 -0.399 3.561 3.960 -0.000 0.000 0.303 28 G C 0.623 175.553 174.900 0.050 0.000 1.270 28 G CA 0.595 45.703 45.100 0.015 0.000 0.988 28 G HN 0.624 nan 8.290 nan 0.000 0.551 29 N N 1.587 120.319 118.700 0.053 0.000 2.364 29 N HA -0.038 4.701 4.740 -0.000 0.000 0.183 29 N C 1.870 177.452 175.510 0.120 0.000 1.022 29 N CA 1.489 54.621 53.050 0.137 0.000 0.883 29 N CB -0.219 38.269 38.487 0.002 0.000 0.965 29 N HN 0.600 nan 8.380 nan 0.000 0.438 30 E N 0.601 120.814 120.200 0.022 0.000 2.418 30 E HA -0.046 4.303 4.350 -0.000 0.000 0.197 30 E C 1.520 178.087 176.600 -0.056 0.000 1.026 30 E CA 0.235 56.639 56.400 0.006 0.000 0.862 30 E CB -0.075 29.622 29.700 -0.004 0.000 0.799 30 E HN 0.443 nan 8.360 nan 0.000 0.518 31 R N -0.318 120.055 120.500 -0.212 0.000 2.235 31 R HA -0.013 4.327 4.340 -0.000 0.000 0.213 31 R C 0.212 176.199 176.300 -0.521 0.000 1.059 31 R CA 0.612 56.459 56.100 -0.422 0.000 0.997 31 R CB 0.097 29.955 30.300 -0.736 0.000 0.884 31 R HN 0.131 nan 8.270 nan 0.000 0.462 32 Y N 0.370 120.685 120.300 0.026 0.000 2.528 32 Y HA 0.323 4.873 4.550 -0.000 0.000 0.335 32 Y C 0.089 176.002 175.900 0.021 0.000 1.093 32 Y CA -1.421 56.681 58.100 0.003 0.000 1.134 32 Y CB 1.281 39.731 38.460 -0.016 0.000 1.253 32 Y HN -0.020 nan 8.280 nan 0.000 0.478 33 E N -0.088 120.206 120.200 0.155 0.000 2.413 33 E HA 0.821 5.171 4.350 -0.000 0.000 0.277 33 E C -0.765 175.702 176.600 -0.223 0.000 0.958 33 E CA -1.234 55.213 56.400 0.078 0.000 0.779 33 E CB 2.614 32.439 29.700 0.209 0.000 1.278 33 E HN 0.932 nan 8.360 nan 0.000 0.456 34 G N 0.174 108.594 108.800 -0.633 0.000 2.369 34 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.307 34 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.307 34 G C -0.650 173.537 174.900 -1.188 0.000 1.327 34 G CA -0.326 43.909 45.100 -1.442 0.000 0.963 34 G HN 0.611 nan 8.290 nan 0.000 0.590 35 Y N -0.100 119.367 120.300 -1.389 0.000 2.128 35 Y HA -0.118 4.432 4.550 -0.000 0.000 0.284 35 Y C 2.920 178.720 175.900 -0.167 0.000 1.154 35 Y CA 3.093 60.862 58.100 -0.552 0.000 1.149 35 Y CB -0.374 37.977 38.460 -0.181 0.000 0.976 35 Y HN 0.537 nan 8.280 nan 0.000 0.505 36 C N -1.013 118.376 119.300 0.149 0.000 2.468 36 C HA -0.028 4.432 4.460 -0.000 0.000 0.277 36 C C 2.730 177.672 174.990 -0.080 0.000 1.400 36 C CA 0.729 59.776 59.018 0.048 0.000 1.770 36 C CB -1.075 26.722 27.740 0.096 0.000 1.905 36 C HN 0.499 nan 8.230 nan 0.000 0.519 37 V N 1.033 120.895 119.914 -0.087 0.000 2.379 37 V HA -0.153 3.967 4.120 -0.000 0.000 0.245 37 V C 2.069 178.163 176.094 -0.001 0.000 1.044 37 V CA 2.056 64.344 62.300 -0.021 0.000 1.036 37 V CB -0.578 31.253 31.823 0.014 0.000 0.664 37 V HN 0.432 nan 8.190 nan 0.000 0.453 38 D N -0.058 120.330 120.400 -0.019 0.000 2.117 38 D HA -0.120 4.520 4.640 -0.000 0.000 0.198 38 D C 1.925 178.174 176.300 -0.085 0.000 0.982 38 D CA 0.977 54.988 54.000 0.018 0.000 0.828 38 D CB -0.249 40.620 40.800 0.114 0.000 0.967 38 D HN 0.311 nan 8.370 nan 0.000 0.464 39 L N 0.880 121.982 121.223 -0.201 0.000 2.046 39 L HA -0.035 4.305 4.340 -0.000 0.000 0.208 39 L C 2.084 178.821 176.870 -0.223 0.000 1.077 39 L CA 1.623 56.304 54.840 -0.264 0.000 0.747 39 L CB -0.822 40.989 42.059 -0.413 0.000 0.896 39 L HN -0.029 nan 8.230 nan 0.000 0.432 40 A N -0.408 122.283 122.820 -0.215 0.000 1.883 40 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 40 A C 2.470 179.794 177.584 -0.435 0.000 1.186 40 A CA 1.975 53.819 52.037 -0.322 0.000 0.624 40 A CB -1.240 17.585 19.000 -0.292 0.000 0.822 40 A HN 0.569 nan 8.150 nan 0.000 0.444 41 A N -0.660 122.045 122.820 -0.191 0.000 1.908 41 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 41 A C 1.993 179.514 177.584 -0.105 0.000 1.181 41 A CA 1.794 53.803 52.037 -0.047 0.000 0.627 41 A CB -0.405 18.653 19.000 0.096 0.000 0.818 41 A HN 0.486 nan 8.150 nan 0.000 0.445 42 E N -0.217 119.929 120.200 -0.089 0.000 2.072 42 E HA -0.091 4.259 4.350 -0.000 0.000 0.190 42 E C 2.016 178.608 176.600 -0.012 0.000 0.982 42 E CA 0.906 57.302 56.400 -0.007 0.000 0.803 42 E CB -0.351 29.350 29.700 0.001 0.000 0.755 42 E HN 0.725 nan 8.360 nan 0.000 0.453 43 I N 1.203 121.688 120.570 -0.142 0.000 2.179 43 I HA -0.276 3.894 4.170 -0.000 0.000 0.242 43 I C 2.506 178.421 176.117 -0.337 0.000 1.088 43 I CA 1.180 62.391 61.300 -0.148 0.000 1.357 43 I CB -0.332 37.595 38.000 -0.121 0.000 1.051 43 I HN -0.001 nan 8.210 nan 0.000 0.409 44 A N 0.547 122.983 122.820 -0.640 0.000 1.902 44 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 44 A C 2.348 179.535 177.584 -0.661 0.000 1.181 44 A CA 1.642 52.947 52.037 -1.220 0.000 0.623 44 A CB -0.457 17.994 19.000 -0.916 0.000 0.818 44 A HN 0.302 nan 8.150 nan 0.000 0.443 45 K N -1.180 119.023 120.400 -0.328 0.000 2.002 45 K HA -0.153 4.167 4.320 -0.000 0.000 0.209 45 K C 1.996 178.438 176.600 -0.264 0.000 1.048 45 K CA 1.541 57.681 56.287 -0.246 0.000 0.930 45 K CB -0.377 31.993 32.500 -0.218 0.000 0.714 45 K HN 0.634 nan 8.250 nan 0.000 0.438 46 H N -0.703 118.271 119.070 -0.161 0.000 2.457 46 H HA -0.054 4.502 4.556 -0.000 0.000 0.294 46 H C 1.956 177.235 175.328 -0.083 0.000 1.064 46 H CA 1.008 56.997 56.048 -0.100 0.000 1.330 46 H CB 0.116 29.831 29.762 -0.077 0.000 1.395 46 H HN 0.266 nan 8.280 nan 0.000 0.541 47 C N -0.315 118.963 119.300 -0.036 0.000 2.673 47 C HA 0.258 4.717 4.460 -0.000 0.000 0.264 47 C C 1.580 176.594 174.990 0.040 0.000 1.304 47 C CA 0.531 59.574 59.018 0.042 0.000 1.727 47 C CB -0.409 27.442 27.740 0.187 0.000 1.932 47 C HN 0.779 nan 8.230 nan 0.000 0.563 48 G N 1.875 110.614 108.800 -0.102 0.000 2.298 48 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.287 48 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.287 48 G C -0.364 174.581 174.900 0.075 0.000 1.075 48 G CA 0.517 45.595 45.100 -0.037 0.000 0.960 48 G HN 0.776 nan 8.290 nan 0.000 0.502 49 F N -1.864 118.114 119.950 0.048 0.000 2.599 49 F HA 0.883 5.410 4.527 -0.000 0.000 0.311 49 F C -0.224 175.656 175.800 0.133 0.000 1.076 49 F CA -2.071 55.969 58.000 0.067 0.000 0.937 49 F CB 1.015 40.046 39.000 0.052 0.000 1.282 49 F HN 0.081 nan 8.300 nan 0.000 0.460 50 K N 1.441 122.088 120.400 0.412 0.000 2.118 50 K HA 0.635 4.955 4.320 -0.000 0.000 0.264 50 K C -1.262 175.636 176.600 0.495 0.000 1.000 50 K CA -0.433 56.041 56.287 0.311 0.000 0.929 50 K CB 1.364 33.943 32.500 0.133 0.000 1.021 50 K HN 0.832 nan 8.250 nan 0.000 0.463 51 Y N -1.760 118.666 120.300 0.210 0.000 2.625 51 Y HA 0.669 5.218 4.550 -0.000 0.000 0.338 51 Y C -0.780 175.182 175.900 0.104 0.000 1.123 51 Y CA -1.541 56.676 58.100 0.195 0.000 1.046 51 Y CB 1.617 40.265 38.460 0.313 0.000 1.299 51 Y HN 0.511 nan 8.280 nan 0.000 0.464 52 K N 2.921 123.401 120.400 0.133 0.000 2.502 52 K HA 0.530 4.850 4.320 -0.000 0.000 0.254 52 K C -1.811 174.869 176.600 0.134 0.000 0.947 52 K CA -0.567 55.745 56.287 0.041 0.000 0.834 52 K CB 1.171 33.688 32.500 0.029 0.000 1.112 52 K HN 0.907 nan 8.250 nan 0.000 0.427 53 L N 3.823 125.126 121.223 0.134 0.000 2.367 53 L HA 0.291 4.631 4.340 -0.000 0.000 0.275 53 L C 0.320 177.183 176.870 -0.012 0.000 1.129 53 L CA -0.151 54.732 54.840 0.072 0.000 0.839 53 L CB 1.136 43.210 42.059 0.026 0.000 1.133 53 L HN 0.772 nan 8.230 nan 0.000 0.453 54 T N 0.581 115.091 114.554 -0.074 0.000 2.893 54 T HA 0.575 4.925 4.350 -0.000 0.000 0.293 54 T C -0.467 174.148 174.700 -0.141 0.000 1.027 54 T CA -0.863 61.195 62.100 -0.070 0.000 0.988 54 T CB 1.872 70.727 68.868 -0.023 0.000 1.043 54 T HN 0.148 nan 8.240 nan 0.000 0.461 55 I N 3.061 123.555 120.570 -0.126 0.000 2.342 55 I HA 0.245 4.415 4.170 -0.000 0.000 0.291 55 I C 1.045 177.110 176.117 -0.087 0.000 1.010 55 I CA -1.097 60.120 61.300 -0.138 0.000 1.308 55 I CB 1.192 39.130 38.000 -0.103 0.000 1.400 55 I HN 0.693 nan 8.210 nan 0.000 0.488 56 V N 7.735 127.587 119.914 -0.103 0.000 2.681 56 V HA -0.010 4.109 4.120 -0.000 0.000 0.306 56 V C 1.645 177.710 176.094 -0.049 0.000 1.077 56 V CA 1.036 63.291 62.300 -0.076 0.000 1.224 56 V CB 0.960 32.721 31.823 -0.103 0.000 0.879 56 V HN 1.043 nan 8.190 nan 0.000 0.494 57 G N 5.035 113.821 108.800 -0.024 0.000 2.476 57 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.218 57 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.218 57 G C 0.859 175.754 174.900 -0.007 0.000 1.164 57 G CA 0.961 46.055 45.100 -0.010 0.000 0.768 57 G HN 1.027 nan 8.290 nan 0.000 0.560 58 D N -0.579 119.819 120.400 -0.002 0.000 2.328 58 D HA 0.235 4.875 4.640 -0.000 0.000 0.221 58 D C 1.668 177.967 176.300 -0.001 0.000 1.072 58 D CA 0.424 54.427 54.000 0.006 0.000 0.850 58 D CB -0.687 40.126 40.800 0.022 0.000 0.922 58 D HN 0.508 nan 8.370 nan 0.000 0.516 59 G N 0.293 109.076 108.800 -0.029 0.000 2.203 59 G HA2 -0.343 3.616 3.960 -0.000 0.000 0.263 59 G HA3 -0.343 3.616 3.960 -0.000 0.000 0.263 59 G C 0.073 174.940 174.900 -0.055 0.000 1.012 59 G CA 0.608 45.678 45.100 -0.051 0.000 0.749 59 G HN 0.500 nan 8.290 nan 0.000 0.512 60 K N -1.862 118.512 120.400 -0.044 0.000 2.238 60 K HA 0.614 4.934 4.320 -0.000 0.000 0.239 60 K C 0.568 177.138 176.600 -0.050 0.000 0.987 60 K CA -1.078 55.220 56.287 0.018 0.000 0.857 60 K CB 1.117 33.670 32.500 0.089 0.000 1.154 60 K HN -0.009 nan 8.250 nan 0.000 0.439 61 Y N 0.263 120.595 120.300 0.052 0.000 2.231 61 Y HA 0.132 4.682 4.550 -0.000 0.000 0.294 61 Y C 1.068 177.025 175.900 0.095 0.000 1.120 61 Y CA 0.870 59.001 58.100 0.052 0.000 1.141 61 Y CB 0.607 39.094 38.460 0.045 0.000 1.022 61 Y HN 0.788 nan 8.280 nan 0.000 0.523 62 G N -0.625 108.357 108.800 0.303 0.000 2.177 62 G HA2 0.498 4.458 3.960 -0.000 0.000 0.202 62 G HA3 0.498 4.458 3.960 -0.000 0.000 0.202 62 G C -1.716 173.420 174.900 0.394 0.000 1.581 62 G CA -0.438 44.863 45.100 0.335 0.000 0.983 62 G HN 0.429 nan 8.290 nan 0.000 0.689 63 A N 2.255 125.276 122.820 0.335 0.000 2.594 63 A HA 0.927 5.247 4.320 -0.000 0.000 0.295 63 A C -0.420 176.948 177.584 -0.359 0.000 1.071 63 A CA -0.792 51.274 52.037 0.048 0.000 0.685 63 A CB 1.802 20.804 19.000 0.004 0.000 1.285 63 A HN 1.110 nan 8.150 nan 0.000 0.405 64 R N 1.456 121.395 120.500 -0.935 0.000 2.255 64 R HA 0.271 4.610 4.340 -0.000 0.000 0.326 64 R C -1.058 174.946 176.300 -0.493 0.000 0.986 64 R CA -0.457 54.973 56.100 -1.116 0.000 0.847 64 R CB 0.770 30.084 30.300 -1.644 0.000 1.111 64 R HN 0.815 nan 8.270 nan 0.000 0.452 65 D N 3.882 124.095 120.400 -0.311 0.000 2.338 65 D HA 0.057 4.697 4.640 -0.000 0.000 0.255 65 D C -0.670 175.539 176.300 -0.152 0.000 1.237 65 D CA 0.013 53.910 54.000 -0.172 0.000 0.883 65 D CB 0.963 41.704 40.800 -0.099 0.000 1.087 65 D HN 0.628 nan 8.370 nan 0.000 0.485 66 A N 3.421 126.165 122.820 -0.127 0.000 2.524 66 A HA 0.448 4.768 4.320 -0.000 0.000 0.250 66 A C 1.140 178.687 177.584 -0.062 0.000 1.078 66 A CA 1.043 53.024 52.037 -0.093 0.000 0.761 66 A CB -0.150 18.807 19.000 -0.072 0.000 1.012 66 A HN 0.923 nan 8.150 nan 0.000 0.500 67 D N 0.524 120.894 120.400 -0.050 0.000 2.125 67 D HA -0.229 4.410 4.640 -0.000 0.000 0.249 67 D C 1.442 177.725 176.300 -0.029 0.000 0.851 67 D CA 1.581 55.561 54.000 -0.032 0.000 1.521 67 D CB -1.773 nan 40.800 nan 0.000 1.397 67 D HN 1.016 nan 8.370 nan 0.000 0.720 68 T N -0.804 113.728 114.554 -0.037 0.000 3.035 68 T HA 0.358 4.708 4.350 -0.000 0.000 0.259 68 T C 2.155 176.842 174.700 -0.022 0.000 1.078 68 T CA 3.861 65.944 62.100 -0.028 0.000 1.132 68 T CB -0.411 68.439 68.868 -0.031 0.000 0.900 68 T HN 2.004 nan 8.240 nan 0.000 0.480 69 K N 0.243 120.612 120.400 -0.052 0.000 3.472 69 K HA -0.179 4.141 4.320 -0.000 0.000 0.315 69 K C 0.247 176.832 176.600 -0.025 0.000 1.320 69 K CA 1.556 57.809 56.287 -0.058 0.000 0.962 69 K CB -2.976 29.525 32.500 0.003 0.000 1.251 69 K HN 0.673 nan 8.250 nan 0.000 0.443 70 I N -0.219 120.348 120.570 -0.005 0.000 2.395 70 I HA 0.459 4.628 4.170 -0.000 0.000 0.289 70 I C 0.772 176.951 176.117 0.103 0.000 1.023 70 I CA -0.907 60.470 61.300 0.128 0.000 1.350 70 I CB 0.982 39.014 38.000 0.053 0.000 1.409 70 I HN 0.340 nan 8.210 nan 0.000 0.507 71 W N 6.154 127.629 121.300 0.292 0.000 2.315 71 W HA 0.214 4.874 4.660 -0.000 0.000 0.316 71 W C 0.442 177.090 176.519 0.215 0.000 1.211 71 W CA -0.109 57.349 57.345 0.189 0.000 1.201 71 W CB 0.662 30.166 29.460 0.072 0.000 1.184 71 W HN 0.525 nan 8.180 nan 0.000 0.544 72 N N 1.591 120.497 118.700 0.343 0.000 2.725 72 N HA 0.783 5.523 4.740 -0.000 0.000 0.312 72 N C 0.583 176.228 175.510 0.225 0.000 1.295 72 N CA 0.047 53.235 53.050 0.230 0.000 0.914 72 N CB -0.072 38.492 38.487 0.128 0.000 1.177 72 N HN 0.689 nan 8.380 nan 0.000 0.601 73 G N -0.765 108.118 108.800 0.138 0.000 2.641 73 G HA2 -0.311 3.648 3.960 -0.000 0.000 0.254 73 G HA3 -0.311 3.648 3.960 -0.000 0.000 0.254 73 G C 0.674 175.611 174.900 0.062 0.000 1.315 73 G CA 0.557 45.711 45.100 0.090 0.000 0.907 73 G HN 0.675 nan 8.290 nan 0.000 0.572 74 M N -0.666 118.940 119.600 0.009 0.000 2.159 74 M HA -0.107 4.373 4.480 -0.000 0.000 0.263 74 M C 2.794 179.077 176.300 -0.029 0.000 1.063 74 M CA 2.004 57.287 55.300 -0.029 0.000 1.110 74 M CB -0.570 31.990 32.600 -0.066 0.000 1.374 74 M HN 0.373 nan 8.290 nan 0.000 0.411 75 V N 0.340 120.256 119.914 0.004 0.000 2.343 75 V HA -0.208 3.912 4.120 -0.000 0.000 0.247 75 V C 2.598 178.614 176.094 -0.131 0.000 1.051 75 V CA 2.230 64.465 62.300 -0.109 0.000 1.036 75 V CB -1.634 30.140 31.823 -0.083 0.000 0.654 75 V HN 0.631 nan 8.190 nan 0.000 0.451 76 G N -0.539 108.306 108.800 0.075 0.000 2.422 76 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.218 76 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.218 76 G C 1.435 176.407 174.900 0.119 0.000 1.146 76 G CA 0.791 45.995 45.100 0.173 0.000 0.769 76 G HN 0.581 nan 8.290 nan 0.000 0.547 77 E N 0.077 120.319 120.200 0.069 0.000 2.153 77 E HA -0.050 4.300 4.350 -0.000 0.000 0.194 77 E C 2.527 179.106 176.600 -0.035 0.000 0.988 77 E CA 0.502 56.928 56.400 0.043 0.000 0.811 77 E CB -0.140 29.564 29.700 0.006 0.000 0.746 77 E HN 0.437 nan 8.360 nan 0.000 0.466 78 L N 0.299 121.450 121.223 -0.120 0.000 2.095 78 L HA -0.106 4.234 4.340 -0.000 0.000 0.204 78 L C 2.501 179.224 176.870 -0.245 0.000 1.080 78 L CA 0.458 55.189 54.840 -0.182 0.000 0.759 78 L CB -0.343 41.573 42.059 -0.239 0.000 0.914 78 L HN -0.008 nan 8.230 nan 0.000 0.439 79 V N -0.843 118.846 119.914 -0.376 0.000 2.343 79 V HA -0.293 3.826 4.120 -0.000 0.000 0.247 79 V C 1.851 177.622 176.094 -0.539 0.000 1.051 79 V CA 1.796 63.757 62.300 -0.565 0.000 1.036 79 V CB -0.609 30.687 31.823 -0.878 0.000 0.654 79 V HN 0.366 nan 8.190 nan 0.000 0.451 80 Y N 0.203 120.475 120.300 -0.046 0.000 2.466 80 Y HA 0.449 4.999 4.550 -0.000 0.000 0.272 80 Y C 1.837 177.718 175.900 -0.032 0.000 1.169 80 Y CA 0.100 58.187 58.100 -0.021 0.000 1.285 80 Y CB -0.306 38.157 38.460 0.005 0.000 1.078 80 Y HN 0.310 nan 8.280 nan 0.000 0.523 81 G N 0.181 108.990 108.800 0.015 0.000 2.147 81 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.244 81 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.244 81 G C 1.253 176.158 174.900 0.008 0.000 1.005 81 G CA 0.412 45.509 45.100 -0.005 0.000 0.713 81 G HN 0.224 nan 8.290 nan 0.000 0.515 82 K N -0.378 120.038 120.400 0.026 0.000 2.305 82 K HA 0.509 4.829 4.320 -0.000 0.000 0.199 82 K C 1.217 177.811 176.600 -0.009 0.000 1.047 82 K CA 1.246 57.545 56.287 0.019 0.000 0.976 82 K CB 0.308 32.833 32.500 0.041 0.000 0.765 82 K HN 1.149 nan 8.250 nan 0.000 0.474 83 A N 0.648 123.449 122.820 -0.031 0.000 2.515 83 A HA 0.459 4.779 4.320 -0.000 0.000 0.296 83 A C -0.491 177.045 177.584 -0.080 0.000 1.094 83 A CA -0.654 51.352 52.037 -0.051 0.000 0.718 83 A CB 1.212 20.179 19.000 -0.055 0.000 1.307 83 A HN -0.055 nan 8.150 nan 0.000 0.408 84 D N -0.023 120.320 120.400 -0.096 0.000 2.355 84 D HA 0.220 4.859 4.640 -0.000 0.000 0.206 84 D C 0.087 176.294 176.300 -0.155 0.000 1.010 84 D CA 1.035 54.956 54.000 -0.132 0.000 0.875 84 D CB 0.867 41.572 40.800 -0.158 0.000 0.966 84 D HN 0.480 nan 8.370 nan 0.000 0.512 85 I N -0.316 120.173 120.570 -0.135 0.000 2.882 85 I HA 0.449 4.619 4.170 -0.000 0.000 0.298 85 I C -2.089 173.970 176.117 -0.097 0.000 1.462 85 I CA -0.840 60.383 61.300 -0.128 0.000 1.000 85 I CB 2.157 40.076 38.000 -0.135 0.000 1.340 85 I HN -0.194 nan 8.210 nan 0.000 0.462 86 A N 7.707 130.473 122.820 -0.089 0.000 2.319 86 A HA 0.800 5.120 4.320 -0.000 0.000 0.310 86 A C -1.146 176.422 177.584 -0.026 0.000 1.152 86 A CA -0.424 51.573 52.037 -0.067 0.000 0.783 86 A CB 0.786 19.741 19.000 -0.075 0.000 1.184 86 A HN 0.552 nan 8.150 nan 0.000 0.474 87 I N 2.530 123.075 120.570 -0.042 0.000 2.437 87 I HA 0.615 4.784 4.170 -0.000 0.000 0.279 87 I C 0.221 176.307 176.117 -0.051 0.000 1.028 87 I CA 0.035 61.307 61.300 -0.046 0.000 1.142 87 I CB 1.248 39.186 38.000 -0.103 0.000 1.266 87 I HN 0.821 nan 8.210 nan 0.000 0.461 88 A N 7.724 130.550 122.820 0.010 0.000 2.511 88 A HA 0.713 5.032 4.320 -0.000 0.000 0.293 88 A C -2.819 174.709 177.584 -0.093 0.000 1.098 88 A CA -0.863 51.135 52.037 -0.066 0.000 0.643 88 A CB 1.273 20.201 19.000 -0.119 0.000 1.302 88 A HN 0.348 nan 8.150 nan 0.000 0.446 89 P HA 0.311 nan 4.420 nan 0.000 0.225 89 P C -0.917 175.862 177.300 -0.869 0.000 1.813 89 P CA 0.170 62.496 63.100 -1.289 0.000 1.013 89 P CB -0.336 30.344 31.700 -1.701 0.000 1.961 90 L N 2.237 123.272 121.223 -0.314 0.000 2.257 90 L HA 0.339 4.679 4.340 -0.000 0.000 0.290 90 L C 0.094 177.022 176.870 0.096 0.000 1.044 90 L CA 0.055 54.930 54.840 0.058 0.000 0.810 90 L CB 0.909 43.119 42.059 0.251 0.000 1.193 90 L HN -0.032 nan 8.230 nan 0.000 0.425 91 T N 6.327 120.931 114.554 0.084 0.000 2.870 91 T HA 0.311 4.661 4.350 -0.000 0.000 0.300 91 T C 0.530 175.053 174.700 -0.295 0.000 0.989 91 T CA 0.074 62.176 62.100 0.003 0.000 1.139 91 T CB 0.016 68.871 68.868 -0.021 0.000 0.920 91 T HN 0.403 nan 8.240 nan 0.000 0.537 92 I N 4.537 124.771 120.570 -0.560 0.000 2.421 92 I HA 0.203 4.373 4.170 -0.000 0.000 0.291 92 I C 1.111 176.942 176.117 -0.477 0.000 1.089 92 I CA -0.123 60.566 61.300 -1.017 0.000 1.354 92 I CB 0.012 37.535 38.000 -0.795 0.000 1.413 92 I HN 0.700 nan 8.210 nan 0.000 0.513 93 T N 2.759 117.123 114.554 -0.317 0.000 2.906 93 T HA 0.333 4.683 4.350 -0.000 0.000 0.295 93 T C 0.520 175.221 174.700 0.001 0.000 1.075 93 T CA -0.901 61.143 62.100 -0.092 0.000 1.005 93 T CB 1.975 70.842 68.868 -0.001 0.000 1.136 93 T HN 0.376 nan 8.240 nan 0.000 0.498 94 L N 2.854 124.084 121.223 0.012 0.000 2.012 94 L HA -0.039 4.301 4.340 -0.000 0.000 0.210 94 L C 2.659 179.582 176.870 0.089 0.000 1.073 94 L CA 2.634 57.498 54.840 0.040 0.000 0.748 94 L CB -1.005 41.067 42.059 0.022 0.000 0.891 94 L HN 0.790 nan 8.230 nan 0.000 0.431 95 V N -2.339 117.647 119.914 0.119 0.000 2.469 95 V HA -0.238 3.882 4.120 -0.000 0.000 0.251 95 V C 2.568 178.816 176.094 0.258 0.000 1.064 95 V CA 1.998 64.419 62.300 0.202 0.000 1.066 95 V CB -1.086 30.875 31.823 0.231 0.000 0.667 95 V HN 0.493 nan 8.190 nan 0.000 0.461 96 R N 0.214 120.846 120.500 0.221 0.000 2.093 96 R HA -0.029 4.311 4.340 -0.000 0.000 0.224 96 R C 2.394 178.748 176.300 0.089 0.000 1.101 96 R CA 1.312 57.485 56.100 0.121 0.000 0.979 96 R CB -0.316 30.180 30.300 0.328 0.000 0.877 96 R HN 0.574 nan 8.270 nan 0.000 0.441 97 E N 1.301 121.627 120.200 0.210 0.000 2.265 97 E HA -0.178 4.172 4.350 -0.000 0.000 0.196 97 E C 1.153 177.777 176.600 0.041 0.000 0.996 97 E CA 1.229 57.733 56.400 0.173 0.000 0.832 97 E CB 0.122 29.919 29.700 0.162 0.000 0.756 97 E HN 0.308 nan 8.360 nan 0.000 0.491 98 E N -0.968 119.251 120.200 0.033 0.000 2.358 98 E HA -0.081 4.269 4.350 -0.000 0.000 0.195 98 E C 1.592 178.164 176.600 -0.047 0.000 1.010 98 E CA 1.061 57.470 56.400 0.014 0.000 0.856 98 E CB 0.417 30.155 29.700 0.064 0.000 0.795 98 E HN 0.363 nan 8.360 nan 0.000 0.504 99 V N -1.877 117.947 119.914 -0.150 0.000 3.612 99 V HA 0.281 4.400 4.120 -0.000 0.000 0.268 99 V C 0.682 176.572 176.094 -0.341 0.000 1.365 99 V CA -0.336 61.797 62.300 -0.278 0.000 1.044 99 V CB -0.190 31.325 31.823 -0.514 0.000 0.820 99 V HN 0.102 nan 8.190 nan 0.000 0.444 100 I N -2.856 117.512 120.570 -0.337 0.000 3.264 100 I HA 0.748 4.918 4.170 -0.000 0.000 0.315 100 I C -1.600 174.328 176.117 -0.315 0.000 1.154 100 I CA -0.825 60.251 61.300 -0.374 0.000 0.962 100 I CB 2.211 39.894 38.000 -0.528 0.000 1.265 100 I HN -0.198 nan 8.210 nan 0.000 0.463 101 D N 1.528 121.734 120.400 -0.324 0.000 2.198 101 D HA 0.564 5.204 4.640 -0.000 0.000 0.247 101 D C -1.401 174.712 176.300 -0.310 0.000 1.010 101 D CA 0.181 54.058 54.000 -0.205 0.000 0.880 101 D CB 2.194 42.922 40.800 -0.120 0.000 1.209 101 D HN 0.283 nan 8.370 nan 0.000 0.451 102 F N 0.453 120.384 119.950 -0.032 0.000 2.532 102 F HA 0.229 4.756 4.527 -0.000 0.000 0.321 102 F C 1.052 176.858 175.800 0.009 0.000 1.089 102 F CA -0.762 57.233 58.000 -0.008 0.000 0.926 102 F CB 1.627 40.621 39.000 -0.010 0.000 1.168 102 F HN 0.140 nan 8.300 nan 0.000 0.459 103 S N 2.246 118.099 115.700 0.255 0.000 2.634 103 S HA 0.413 4.883 4.470 -0.000 0.000 0.261 103 S C -0.039 174.654 174.600 0.155 0.000 1.271 103 S CA -1.002 57.299 58.200 0.168 0.000 0.985 103 S CB 0.613 63.916 63.200 0.173 0.000 0.968 103 S HN 0.383 nan 8.310 nan 0.000 0.568 104 K N 1.878 122.340 120.400 0.102 0.000 2.336 104 K HA 0.280 4.600 4.320 -0.000 0.000 0.262 104 K C -2.288 174.354 176.600 0.069 0.000 0.992 104 K CA -1.842 54.481 56.287 0.059 0.000 0.927 104 K CB -0.435 32.090 32.500 0.042 0.000 0.956 104 K HN 0.550 nan 8.250 nan 0.000 0.495 105 P HA -0.020 nan 4.420 nan 0.000 0.268 105 P C 0.111 177.424 177.300 0.022 0.000 1.205 105 P CA 0.117 63.171 63.100 -0.077 0.000 0.771 105 P CB 0.162 31.759 31.700 -0.172 0.000 0.858 106 F N 0.941 120.945 119.950 0.090 0.000 2.721 106 F HA 0.498 5.025 4.527 -0.000 0.000 0.301 106 F C 0.576 176.456 175.800 0.135 0.000 1.096 106 F CA -0.482 57.588 58.000 0.116 0.000 1.308 106 F CB 0.144 39.240 39.000 0.162 0.000 1.086 106 F HN 0.131 nan 8.300 nan 0.000 0.587 107 M N 0.708 120.173 119.600 -0.225 0.000 2.365 107 M HA 0.519 4.998 4.480 -0.000 0.000 0.287 107 M C -1.670 174.418 176.300 -0.353 0.000 1.154 107 M CA -0.300 54.897 55.300 -0.171 0.000 0.941 107 M CB 2.065 34.627 32.600 -0.063 0.000 1.704 107 M HN -0.109 nan 8.290 nan 0.000 0.479 108 S N 5.370 120.910 115.700 -0.266 0.000 2.509 108 S HA 0.911 5.380 4.470 -0.000 0.000 0.297 108 S C -0.950 173.455 174.600 -0.325 0.000 1.118 108 S CA -0.784 57.243 58.200 -0.287 0.000 1.074 108 S CB 1.531 64.623 63.200 -0.180 0.000 1.038 108 S HN 0.622 nan 8.310 nan 0.000 0.498 109 L N -0.517 120.491 121.223 -0.359 0.000 3.064 109 L HA 1.016 5.356 4.340 -0.000 0.000 0.282 109 L C -0.494 176.203 176.870 -0.287 0.000 1.045 109 L CA -0.776 53.872 54.840 -0.320 0.000 0.986 109 L CB 0.882 42.687 42.059 -0.423 0.000 1.571 109 L HN 0.797 nan 8.230 nan 0.000 0.377 110 G N -0.280 108.371 108.800 -0.249 0.000 2.677 110 G HA2 0.603 4.563 3.960 -0.000 0.000 0.291 110 G HA3 0.603 4.563 3.960 -0.000 0.000 0.291 110 G C -1.367 173.372 174.900 -0.268 0.000 1.435 110 G CA -0.812 44.126 45.100 -0.271 0.000 0.826 110 G HN 0.643 nan 8.290 nan 0.000 0.491 111 I N 1.410 121.753 120.570 -0.379 0.000 2.634 111 I HA 0.363 4.533 4.170 -0.000 0.000 0.284 111 I C 0.885 176.870 176.117 -0.221 0.000 1.124 111 I CA 0.285 61.379 61.300 -0.343 0.000 1.417 111 I CB 1.285 38.940 38.000 -0.576 0.000 1.396 111 I HN 0.626 nan 8.210 nan 0.000 0.571 112 S N 5.967 121.589 115.700 -0.131 0.000 2.685 112 S HA 0.696 5.166 4.470 -0.000 0.000 0.282 112 S C -0.800 173.773 174.600 -0.045 0.000 1.159 112 S CA -0.971 57.188 58.200 -0.069 0.000 0.833 112 S CB 1.723 64.903 63.200 -0.034 0.000 1.151 112 S HN 0.395 nan 8.310 nan 0.000 0.485 113 I N 1.598 122.157 120.570 -0.019 0.000 2.354 113 I HA 0.410 4.580 4.170 -0.000 0.000 0.292 113 I C -0.283 175.845 176.117 0.018 0.000 0.989 113 I CA -0.490 60.801 61.300 -0.015 0.000 1.188 113 I CB 1.671 39.657 38.000 -0.024 0.000 1.342 113 I HN 0.640 nan 8.210 nan 0.000 0.457 114 M N 8.610 128.238 119.600 0.046 0.000 2.227 114 M HA 0.629 5.108 4.480 -0.000 0.000 0.335 114 M C -1.145 175.206 176.300 0.084 0.000 1.053 114 M CA -0.511 54.847 55.300 0.097 0.000 0.973 114 M CB 1.324 34.039 32.600 0.192 0.000 1.623 114 M HN 0.625 nan 8.290 nan 0.000 0.434 115 I N 1.073 121.684 120.570 0.067 0.000 3.002 115 I HA 0.655 4.825 4.170 -0.000 0.000 0.310 115 I C -1.069 175.086 176.117 0.064 0.000 1.087 115 I CA -1.221 60.112 61.300 0.055 0.000 1.017 115 I CB 1.844 39.862 38.000 0.029 0.000 1.226 115 I HN 0.607 nan 8.210 nan 0.000 0.443 116 K N 3.089 123.528 120.400 0.064 0.000 2.298 116 K HA 0.258 4.577 4.320 -0.000 0.000 0.280 116 K C -0.481 176.145 176.600 0.043 0.000 1.032 116 K CA -0.079 56.243 56.287 0.059 0.000 0.958 116 K CB 0.714 33.251 32.500 0.063 0.000 0.978 116 K HN 0.564 nan 8.250 nan 0.000 0.472 117 K N 2.467 122.889 120.400 0.037 0.000 2.530 117 K HA 0.023 4.343 4.320 -0.000 0.000 0.280 117 K C 0.792 177.407 176.600 0.026 0.000 1.004 117 K CA 1.300 57.605 56.287 0.030 0.000 1.071 117 K CB 0.110 32.625 32.500 0.026 0.000 0.876 117 K HN 0.938 nan 8.250 nan 0.000 0.487 118 G N 2.105 110.918 108.800 0.022 0.000 2.232 118 G HA2 -0.248 3.711 3.960 -0.000 0.000 0.226 118 G HA3 -0.248 3.711 3.960 -0.000 0.000 0.226 118 G C 0.223 175.133 174.900 0.017 0.000 0.996 118 G CA -0.018 45.093 45.100 0.018 0.000 0.626 118 G HN 0.583 nan 8.290 nan 0.000 0.509 119 T N 4.310 118.876 114.554 0.020 0.000 2.867 119 T HA 0.429 4.779 4.350 -0.000 0.000 0.297 119 T C -1.519 173.186 174.700 0.008 0.000 0.989 119 T CA 0.406 62.516 62.100 0.018 0.000 1.159 119 T CB 1.485 70.365 68.868 0.021 0.000 0.928 119 T HN 0.266 nan 8.240 nan 0.000 0.538 120 P HA 0.271 nan 4.420 nan 0.000 0.230 120 P C -0.901 176.393 177.300 -0.010 0.000 1.791 120 P CA -0.055 63.044 63.100 -0.001 0.000 1.020 120 P CB -0.243 31.457 31.700 -0.001 0.000 1.977 121 I N 1.114 121.677 120.570 -0.013 0.000 2.569 121 I HA 0.280 4.449 4.170 -0.000 0.000 0.290 121 I C 0.931 177.036 176.117 -0.020 0.000 1.088 121 I CA -0.644 60.640 61.300 -0.027 0.000 1.047 121 I CB 1.861 39.835 38.000 -0.043 0.000 1.237 121 I HN 0.104 nan 8.210 nan 0.000 0.421 122 E N 3.429 123.617 120.200 -0.020 0.000 2.641 122 E HA 0.420 4.770 4.350 -0.000 0.000 0.224 122 E C 0.301 176.896 176.600 -0.008 0.000 0.951 122 E CA 0.563 56.956 56.400 -0.010 0.000 1.102 122 E CB 0.797 30.494 29.700 -0.006 0.000 1.091 122 E HN 0.720 nan 8.360 nan 0.000 0.507 123 S N -3.044 112.646 115.700 -0.017 0.000 2.636 123 S HA 0.694 5.164 4.470 -0.000 0.000 0.268 123 S C 1.275 175.868 174.600 -0.012 0.000 1.159 123 S CA 0.092 58.291 58.200 -0.001 0.000 0.815 123 S CB 1.034 64.240 63.200 0.009 0.000 1.130 123 S HN 0.891 nan 8.310 nan 0.000 0.471 124 A N 0.557 123.404 122.820 0.045 0.000 1.930 124 A HA 0.237 4.556 4.320 -0.000 0.000 0.217 124 A C 2.242 179.842 177.584 0.026 0.000 1.175 124 A CA 2.074 54.154 52.037 0.072 0.000 0.627 124 A CB -1.899 17.290 19.000 0.315 0.000 0.815 124 A HN 1.378 nan 8.150 nan 0.000 0.443 125 E N 0.456 120.673 120.200 0.028 0.000 2.085 125 E HA -0.280 4.069 4.350 -0.000 0.000 0.194 125 E C 1.630 178.211 176.600 -0.032 0.000 0.994 125 E CA 1.681 58.078 56.400 -0.005 0.000 0.801 125 E CB -0.933 28.760 29.700 -0.012 0.000 0.743 125 E HN 0.636 nan 8.360 nan 0.000 0.453 126 D N 0.243 120.618 120.400 -0.041 0.000 2.104 126 D HA -0.101 4.538 4.640 -0.000 0.000 0.194 126 D C 2.109 178.351 176.300 -0.097 0.000 0.994 126 D CA 1.105 55.072 54.000 -0.056 0.000 0.830 126 D CB -0.316 40.454 40.800 -0.050 0.000 0.959 126 D HN 0.429 nan 8.370 nan 0.000 0.452 127 L N 0.864 121.983 121.223 -0.173 0.000 2.012 127 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 127 L C 2.541 179.264 176.870 -0.244 0.000 1.073 127 L CA 1.538 56.175 54.840 -0.338 0.000 0.748 127 L CB -0.570 41.051 42.059 -0.729 0.000 0.891 127 L HN 0.101 nan 8.230 nan 0.000 0.431 128 S N -0.778 114.839 115.700 -0.140 0.000 2.447 128 S HA -0.167 4.303 4.470 -0.000 0.000 0.233 128 S C 1.764 176.363 174.600 -0.002 0.000 1.006 128 S CA 0.767 58.966 58.200 -0.002 0.000 0.957 128 S CB -0.243 62.991 63.200 0.056 0.000 0.773 128 S HN 0.371 nan 8.310 nan 0.000 0.507 129 K N 0.848 121.232 120.400 -0.026 0.000 2.444 129 K HA 0.128 4.447 4.320 -0.000 0.000 0.193 129 K C 0.447 177.032 176.600 -0.026 0.000 1.024 129 K CA 0.121 56.396 56.287 -0.019 0.000 1.077 129 K CB 0.184 32.673 32.500 -0.020 0.000 0.833 129 K HN 0.718 nan 8.250 nan 0.000 0.517 130 Q N -2.647 117.130 119.800 -0.039 0.000 2.683 130 Q HA 0.505 4.845 4.340 -0.000 0.000 0.302 130 Q C 0.264 176.224 176.000 -0.067 0.000 1.042 130 Q CA -0.599 55.179 55.803 -0.041 0.000 0.773 130 Q CB 0.910 29.626 28.738 -0.035 0.000 1.508 130 Q HN -0.048 nan 8.270 nan 0.000 0.459 131 T N -2.254 112.262 114.554 -0.063 0.000 3.131 131 T HA 0.399 4.749 4.350 -0.000 0.000 0.283 131 T C 1.288 175.957 174.700 -0.052 0.000 0.906 131 T CA 0.630 62.669 62.100 -0.101 0.000 0.882 131 T CB -0.350 nan 68.868 nan 0.000 1.208 131 T HN 0.633 nan 8.240 nan 0.000 0.561 132 E N 0.950 121.138 120.200 -0.020 0.000 2.110 132 E HA 0.270 4.620 4.350 -0.000 0.000 0.193 132 E C 0.874 177.487 176.600 0.022 0.000 0.988 132 E CA 0.710 57.112 56.400 0.003 0.000 0.804 132 E CB -0.482 29.222 29.700 0.005 0.000 0.745 132 E HN 0.790 nan 8.360 nan 0.000 0.458 133 I N 0.896 121.480 120.570 0.023 0.000 2.304 133 I HA 0.526 4.696 4.170 -0.000 0.000 0.291 133 I C 0.448 176.625 176.117 0.101 0.000 1.018 133 I CA -0.904 60.433 61.300 0.061 0.000 1.260 133 I CB 1.574 39.600 38.000 0.044 0.000 1.390 133 I HN 0.324 nan 8.210 nan 0.000 0.475 134 A N 7.052 129.957 122.820 0.141 0.000 2.287 134 A HA 0.724 5.044 4.320 -0.000 0.000 0.273 134 A C -0.916 176.754 177.584 0.143 0.000 1.091 134 A CA -0.030 52.108 52.037 0.168 0.000 0.817 134 A CB 0.493 19.661 19.000 0.280 0.000 1.069 134 A HN 0.715 nan 8.150 nan 0.000 0.492 135 Y N -2.414 117.913 120.300 0.046 0.000 2.558 135 Y HA 0.726 5.276 4.550 -0.000 0.000 0.333 135 Y C -0.072 175.785 175.900 -0.072 0.000 1.125 135 Y CA -0.544 57.406 58.100 -0.249 0.000 1.039 135 Y CB 0.649 38.991 38.460 -0.196 0.000 1.331 135 Y HN 1.150 nan 8.280 nan 0.000 0.456 136 G N 0.092 108.903 108.800 0.018 0.000 2.682 136 G HA2 0.667 4.627 3.960 -0.000 0.000 0.303 136 G HA3 0.667 4.627 3.960 -0.000 0.000 0.303 136 G C -1.271 173.778 174.900 0.249 0.000 1.341 136 G CA -0.401 44.716 45.100 0.029 0.000 0.784 136 G HN 1.240 nan 8.290 nan 0.000 0.497 137 T N -2.662 112.142 114.554 0.417 0.000 2.804 137 T HA 0.650 5.000 4.350 -0.000 0.000 0.290 137 T C -0.764 174.306 174.700 0.616 0.000 1.099 137 T CA -0.643 61.707 62.100 0.416 0.000 1.011 137 T CB 1.506 70.606 68.868 0.388 0.000 1.291 137 T HN 1.022 nan 8.240 nan 0.000 0.523 138 L N 2.013 123.500 121.223 0.440 0.000 2.453 138 L HA 0.425 4.765 4.340 -0.000 0.000 0.272 138 L C 0.018 177.068 176.870 0.301 0.000 1.182 138 L CA 0.186 55.268 54.840 0.403 0.000 0.858 138 L CB 0.062 42.292 42.059 0.286 0.000 1.120 138 L HN 0.784 nan 8.230 nan 0.000 0.474 139 D N 2.418 122.971 120.400 0.255 0.000 2.304 139 D HA 0.255 4.894 4.640 -0.000 0.000 0.247 139 D C 0.390 176.738 176.300 0.079 0.000 1.089 139 D CA 0.722 54.785 54.000 0.104 0.000 0.910 139 D CB 1.072 41.935 40.800 0.105 0.000 1.199 139 D HN 0.706 nan 8.370 nan 0.000 0.426 140 S N 0.199 115.906 115.700 0.011 0.000 3.482 140 S HA -0.080 4.390 4.470 -0.000 0.000 0.294 140 S C 0.441 175.089 174.600 0.080 0.000 1.244 140 S CA 0.732 58.958 58.200 0.043 0.000 0.911 140 S CB -1.703 61.542 63.200 0.075 0.000 1.070 140 S HN 0.793 nan 8.310 nan 0.000 0.614 141 G N 0.957 109.789 108.800 0.054 0.000 3.108 141 G HA2 0.644 4.604 3.960 -0.000 0.000 0.268 141 G HA3 0.644 4.604 3.960 -0.000 0.000 0.268 141 G C 0.687 175.586 174.900 -0.000 0.000 1.361 141 G CA 0.162 45.270 45.100 0.014 0.000 1.047 141 G HN 0.733 nan 8.290 nan 0.000 0.540 142 S N -1.445 114.229 115.700 -0.043 0.000 2.453 142 S HA -0.078 4.392 4.470 -0.000 0.000 0.231 142 S C 1.945 176.544 174.600 -0.002 0.000 1.005 142 S CA 2.004 60.192 58.200 -0.021 0.000 0.949 142 S CB -0.362 62.811 63.200 -0.046 0.000 0.774 142 S HN 0.413 nan 8.310 nan 0.000 0.510 143 T N 2.102 116.657 114.554 0.001 0.000 2.812 143 T HA 0.025 4.375 4.350 -0.000 0.000 0.264 143 T C 1.738 176.597 174.700 0.265 0.000 1.042 143 T CA 1.415 63.555 62.100 0.067 0.000 1.140 143 T CB -0.255 68.649 68.868 0.060 0.000 0.870 143 T HN 0.538 nan 8.240 nan 0.000 0.445 144 K N 0.818 121.349 120.400 0.220 0.000 2.057 144 K HA -0.158 4.162 4.320 -0.000 0.000 0.207 144 K C 2.318 178.970 176.600 0.086 0.000 1.049 144 K CA 1.449 57.889 56.287 0.255 0.000 0.931 144 K CB -0.050 32.498 32.500 0.079 0.000 0.714 144 K HN 0.106 nan 8.250 nan 0.000 0.440 145 E N 0.214 120.411 120.200 -0.005 0.000 2.110 145 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 145 E C 1.615 178.129 176.600 -0.143 0.000 0.988 145 E CA 1.124 57.453 56.400 -0.118 0.000 0.804 145 E CB -0.355 29.308 29.700 -0.063 0.000 0.745 145 E HN 0.382 nan 8.360 nan 0.000 0.458 146 F N -0.344 119.477 119.950 -0.215 0.000 2.095 146 F HA -0.201 4.326 4.527 -0.000 0.000 0.298 146 F C 1.592 177.154 175.800 -0.397 0.000 1.104 146 F CA 1.572 59.368 58.000 -0.340 0.000 1.232 146 F CB -0.352 38.357 39.000 -0.484 0.000 0.987 146 F HN 0.050 nan 8.300 nan 0.000 0.475 147 F N 0.337 120.210 119.950 -0.129 0.000 2.206 147 F HA 0.002 4.529 4.527 -0.000 0.000 0.298 147 F C 2.699 178.127 175.800 -0.620 0.000 1.090 147 F CA 1.469 59.370 58.000 -0.165 0.000 1.323 147 F CB -0.851 38.323 39.000 0.291 0.000 1.028 147 F HN -0.135 nan 8.300 nan 0.000 0.492 148 R N 0.439 120.358 120.500 -0.968 0.000 2.081 148 R HA -0.124 4.216 4.340 -0.000 0.000 0.235 148 R C 2.026 177.844 176.300 -0.804 0.000 1.131 148 R CA 1.270 56.345 56.100 -1.708 0.000 0.960 148 R CB -0.005 29.535 30.300 -1.267 0.000 0.856 148 R HN 0.062 nan 8.270 nan 0.000 0.436 149 R N 0.277 120.467 120.500 -0.517 0.000 2.246 149 R HA 0.112 4.452 4.340 -0.000 0.000 0.199 149 R C 0.838 176.953 176.300 -0.308 0.000 0.984 149 R CA 0.114 56.013 56.100 -0.336 0.000 1.015 149 R CB -0.349 29.797 30.300 -0.257 0.000 0.930 149 R HN 0.043 nan 8.270 nan 0.000 0.475 150 S N 1.112 116.567 115.700 -0.409 0.000 2.560 150 S HA 0.042 4.512 4.470 -0.000 0.000 0.284 150 S C 0.792 175.312 174.600 -0.135 0.000 1.327 150 S CA 0.117 58.109 58.200 -0.347 0.000 1.055 150 S CB 0.678 63.592 63.200 -0.477 0.000 0.868 150 S HN 0.155 nan 8.310 nan 0.000 0.506 151 K N 2.737 123.082 120.400 -0.092 0.000 2.358 151 K HA 0.268 4.588 4.320 -0.000 0.000 0.200 151 K C 0.467 177.054 176.600 -0.022 0.000 1.030 151 K CA 0.142 56.407 56.287 -0.037 0.000 1.097 151 K CB 0.324 32.800 32.500 -0.040 0.000 0.862 151 K HN 0.706 nan 8.250 nan 0.000 0.534 152 I N 1.118 121.675 120.570 -0.022 0.000 2.471 152 I HA 0.387 4.557 4.170 -0.000 0.000 0.286 152 I C 1.666 177.734 176.117 -0.081 0.000 1.079 152 I CA -0.036 61.218 61.300 -0.077 0.000 1.398 152 I CB -0.218 37.696 38.000 -0.143 0.000 1.403 152 I HN 0.279 nan 8.210 nan 0.000 0.530 153 A N 4.681 127.447 122.820 -0.091 0.000 1.870 153 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 153 A C 2.223 179.786 177.584 -0.035 0.000 1.224 153 A CA 2.659 54.668 52.037 -0.048 0.000 0.650 153 A CB -1.157 17.809 19.000 -0.056 0.000 0.836 153 A HN 1.427 nan 8.150 nan 0.000 0.454 154 V N -1.015 118.804 119.914 -0.159 0.000 2.287 154 V HA -0.268 3.852 4.120 -0.000 0.000 0.248 154 V C 2.394 178.577 176.094 0.147 0.000 1.053 154 V CA 2.289 64.530 62.300 -0.098 0.000 1.027 154 V CB -1.102 30.559 31.823 -0.270 0.000 0.646 154 V HN 0.548 nan 8.190 nan 0.000 0.447 155 F N 0.595 120.668 119.950 0.204 0.000 2.259 155 F HA -0.051 4.476 4.527 -0.000 0.000 0.298 155 F C 2.219 178.244 175.800 0.375 0.000 1.088 155 F CA 1.181 59.388 58.000 0.345 0.000 1.358 155 F CB -1.060 38.031 39.000 0.152 0.000 1.040 155 F HN 0.284 nan 8.300 nan 0.000 0.505 156 D N 0.368 120.996 120.400 0.380 0.000 2.149 156 D HA -0.164 4.475 4.640 -0.000 0.000 0.201 156 D C 2.210 178.729 176.300 0.364 0.000 0.972 156 D CA 1.143 55.353 54.000 0.350 0.000 0.835 156 D CB -0.078 40.843 40.800 0.202 0.000 0.966 156 D HN 0.170 nan 8.370 nan 0.000 0.476 157 K N -0.461 120.105 120.400 0.277 0.000 2.057 157 K HA -0.148 4.172 4.320 -0.000 0.000 0.207 157 K C 2.172 178.957 176.600 0.310 0.000 1.049 157 K CA 1.197 57.623 56.287 0.233 0.000 0.931 157 K CB -0.092 32.505 32.500 0.162 0.000 0.714 157 K HN 0.182 nan 8.250 nan 0.000 0.440 158 M N -0.299 119.545 119.600 0.407 0.000 2.117 158 M HA -0.202 4.277 4.480 -0.000 0.000 0.262 158 M C 2.086 178.647 176.300 0.435 0.000 1.065 158 M CA 1.652 57.246 55.300 0.489 0.000 1.114 158 M CB -0.486 32.410 32.600 0.493 0.000 1.361 158 M HN 0.432 nan 8.290 nan 0.000 0.408 159 W N 1.265 122.739 121.300 0.291 0.000 2.355 159 W HA -0.210 4.450 4.660 -0.000 0.000 0.309 159 W C 1.708 178.321 176.519 0.156 0.000 1.206 159 W CA 1.879 59.362 57.345 0.231 0.000 1.284 159 W CB -0.436 29.186 29.460 0.271 0.000 1.145 159 W HN 0.170 nan 8.180 nan 0.000 0.502 160 T N 0.558 115.130 114.554 0.031 0.000 2.665 160 T HA -0.341 4.008 4.350 -0.000 0.000 0.268 160 T C 1.346 175.942 174.700 -0.174 0.000 1.035 160 T CA 2.238 64.267 62.100 -0.118 0.000 1.151 160 T CB -1.025 67.879 68.868 0.059 0.000 0.862 160 T HN 0.411 nan 8.240 nan 0.000 0.438 161 Y N 1.462 121.676 120.300 -0.143 0.000 2.133 161 Y HA -0.049 4.501 4.550 -0.000 0.000 0.287 161 Y C 2.308 178.011 175.900 -0.328 0.000 1.134 161 Y CA 1.218 59.200 58.100 -0.197 0.000 1.133 161 Y CB -0.512 37.855 38.460 -0.153 0.000 0.987 161 Y HN 0.109 nan 8.280 nan 0.000 0.502 162 M N 0.800 119.944 119.600 -0.759 0.000 2.117 162 M HA -0.206 4.273 4.480 -0.000 0.000 0.262 162 M C 2.375 178.242 176.300 -0.721 0.000 1.065 162 M CA 2.333 57.077 55.300 -0.927 0.000 1.114 162 M CB -0.460 31.858 32.600 -0.471 0.000 1.361 162 M HN 0.369 nan 8.290 nan 0.000 0.408 163 R N -0.531 119.533 120.500 -0.726 0.000 2.152 163 R HA -0.039 4.301 4.340 -0.000 0.000 0.232 163 R C 1.468 177.544 176.300 -0.374 0.000 1.117 163 R CA 1.773 57.503 56.100 -0.617 0.000 0.981 163 R CB -0.544 29.076 30.300 -1.134 0.000 0.870 163 R HN 0.147 nan 8.270 nan 0.000 0.451 164 S N 0.340 115.789 115.700 -0.419 0.000 2.535 164 S HA 0.304 4.774 4.470 -0.000 0.000 0.214 164 S C 0.595 175.013 174.600 -0.304 0.000 0.980 164 S CA -0.016 58.011 58.200 -0.287 0.000 0.907 164 S CB 0.677 63.746 63.200 -0.218 0.000 0.790 164 S HN 0.536 nan 8.310 nan 0.000 0.510 165 A N 2.045 124.571 122.820 -0.491 0.000 2.498 165 A HA 0.344 4.664 4.320 -0.000 0.000 0.239 165 A C 0.110 177.538 177.584 -0.260 0.000 1.068 165 A CA 0.255 52.013 52.037 -0.464 0.000 0.766 165 A CB 0.185 18.714 19.000 -0.784 0.000 1.003 165 A HN 0.415 nan 8.150 nan 0.000 0.497 166 E N 2.117 122.218 120.200 -0.166 0.000 2.278 166 E HA 0.405 4.755 4.350 -0.000 0.000 0.272 166 E C -2.297 174.259 176.600 -0.074 0.000 0.890 166 E CA -1.475 54.863 56.400 -0.103 0.000 0.770 166 E CB 1.458 31.113 29.700 -0.074 0.000 1.212 166 E HN 0.774 nan 8.360 nan 0.000 0.415 167 P HA 0.035 nan 4.420 nan 0.000 0.273 167 P C -0.068 177.172 177.300 -0.100 0.000 1.250 167 P CA -0.505 62.554 63.100 -0.068 0.000 0.793 167 P CB 0.734 32.400 31.700 -0.056 0.000 1.011 168 S N -0.545 115.110 115.700 -0.074 0.000 2.558 168 S HA 0.014 4.483 4.470 -0.000 0.000 0.293 168 S C 1.158 175.667 174.600 -0.151 0.000 1.292 168 S CA -0.240 57.911 58.200 -0.082 0.000 1.063 168 S CB -0.158 63.073 63.200 0.052 0.000 0.831 168 S HN 0.347 nan 8.310 nan 0.000 0.499 169 V N 3.258 122.969 119.914 -0.339 0.000 3.647 169 V HA 0.423 4.542 4.120 -0.000 0.000 0.279 169 V C 0.193 176.169 176.094 -0.197 0.000 1.314 169 V CA -0.135 62.008 62.300 -0.262 0.000 1.125 169 V CB -1.113 30.481 31.823 -0.382 0.000 0.907 169 V HN 0.614 nan 8.190 nan 0.000 0.434 170 F N 1.799 121.802 119.950 0.089 0.000 2.371 170 F HA 0.679 5.206 4.527 -0.000 0.000 0.329 170 F C 0.346 176.216 175.800 0.116 0.000 1.107 170 F CA -0.794 57.293 58.000 0.144 0.000 1.137 170 F CB 1.484 40.551 39.000 0.112 0.000 1.214 170 F HN 0.040 nan 8.300 nan 0.000 0.536 171 V N -0.663 119.468 119.914 0.361 0.000 2.864 171 V HA 0.811 4.931 4.120 -0.000 0.000 0.314 171 V C 0.515 176.728 176.094 0.197 0.000 1.073 171 V CA -0.780 61.641 62.300 0.201 0.000 0.956 171 V CB 1.093 32.985 31.823 0.115 0.000 1.023 171 V HN 0.818 nan 8.190 nan 0.000 0.435 172 R N 1.225 121.801 120.500 0.128 0.000 2.119 172 R HA 0.332 4.672 4.340 -0.000 0.000 0.222 172 R C 1.159 177.539 176.300 0.135 0.000 1.088 172 R CA 1.657 57.829 56.100 0.119 0.000 0.984 172 R CB -1.049 29.299 30.300 0.079 0.000 0.884 172 R HN 1.358 nan 8.270 nan 0.000 0.447 173 T N -5.970 108.658 114.554 0.124 0.000 2.864 173 T HA 0.343 4.693 4.350 -0.000 0.000 0.299 173 T C 0.845 175.631 174.700 0.144 0.000 1.166 173 T CA 0.176 62.360 62.100 0.140 0.000 1.007 173 T CB 1.674 70.600 68.868 0.097 0.000 1.219 173 T HN 0.007 nan 8.240 nan 0.000 0.506 174 T N 1.303 115.971 114.554 0.190 0.000 2.720 174 T HA -0.080 4.270 4.350 -0.000 0.000 0.268 174 T C 2.378 177.128 174.700 0.083 0.000 1.037 174 T CA 1.901 64.129 62.100 0.213 0.000 1.144 174 T CB -0.860 68.162 68.868 0.257 0.000 0.864 174 T HN 0.864 nan 8.240 nan 0.000 0.444 175 A N 1.215 124.081 122.820 0.076 0.000 1.908 175 A HA -0.185 4.134 4.320 -0.000 0.000 0.218 175 A C 2.202 179.775 177.584 -0.018 0.000 1.181 175 A CA 2.054 54.114 52.037 0.038 0.000 0.627 175 A CB -0.649 18.378 19.000 0.046 0.000 0.818 175 A HN 0.630 nan 8.150 nan 0.000 0.445 176 E N -0.726 119.459 120.200 -0.025 0.000 2.077 176 E HA -0.121 4.229 4.350 -0.000 0.000 0.193 176 E C 2.080 178.581 176.600 -0.164 0.000 0.989 176 E CA 1.027 57.389 56.400 -0.065 0.000 0.800 176 E CB -0.396 29.288 29.700 -0.027 0.000 0.746 176 E HN 0.533 nan 8.360 nan 0.000 0.452 177 G N 0.289 108.914 108.800 -0.291 0.000 2.402 177 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.216 177 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.216 177 G C 1.642 176.263 174.900 -0.466 0.000 1.162 177 G CA 0.862 45.545 45.100 -0.695 0.000 0.777 177 G HN 0.220 nan 8.290 nan 0.000 0.539 178 V N 1.585 121.340 119.914 -0.266 0.000 2.343 178 V HA -0.121 3.999 4.120 -0.000 0.000 0.247 178 V C 3.322 179.396 176.094 -0.034 0.000 1.051 178 V CA 1.982 64.244 62.300 -0.063 0.000 1.036 178 V CB -0.844 30.989 31.823 0.018 0.000 0.654 178 V HN 0.463 nan 8.190 nan 0.000 0.451 179 A N -0.049 122.738 122.820 -0.055 0.000 1.933 179 A HA -0.254 4.066 4.320 -0.000 0.000 0.218 179 A C 2.393 179.944 177.584 -0.054 0.000 1.175 179 A CA 2.043 54.056 52.037 -0.041 0.000 0.628 179 A CB -0.549 18.425 19.000 -0.044 0.000 0.814 179 A HN 0.498 nan 8.150 nan 0.000 0.444 180 R N -0.475 119.960 120.500 -0.108 0.000 2.075 180 R HA -0.081 4.258 4.340 -0.000 0.000 0.232 180 R C 1.920 178.220 176.300 0.000 0.000 1.126 180 R CA 1.668 57.665 56.100 -0.172 0.000 0.963 180 R CB -0.390 29.638 30.300 -0.452 0.000 0.858 180 R HN 0.293 nan 8.270 nan 0.000 0.435 181 V N 0.971 120.974 119.914 0.149 0.000 2.295 181 V HA -0.247 3.873 4.120 -0.000 0.000 0.246 181 V C 2.358 178.522 176.094 0.118 0.000 1.049 181 V CA 2.045 64.487 62.300 0.237 0.000 1.024 181 V CB -0.512 31.430 31.823 0.200 0.000 0.648 181 V HN 0.381 nan 8.190 nan 0.000 0.447 182 R N 0.373 120.911 120.500 0.065 0.000 2.120 182 R HA -0.124 4.216 4.340 -0.000 0.000 0.234 182 R C 2.260 178.577 176.300 0.029 0.000 1.123 182 R CA 1.738 57.862 56.100 0.040 0.000 0.975 182 R CB -0.310 30.003 30.300 0.022 0.000 0.866 182 R HN 0.579 nan 8.270 nan 0.000 0.446 183 K N 0.399 120.809 120.400 0.017 0.000 2.374 183 K HA 0.059 4.379 4.320 -0.000 0.000 0.196 183 K C 1.469 178.077 176.600 0.014 0.000 1.023 183 K CA 0.762 57.053 56.287 0.005 0.000 1.103 183 K CB 0.214 32.705 32.500 -0.016 0.000 0.848 183 K HN 0.315 nan 8.250 nan 0.000 0.528 184 S N 0.416 116.141 115.700 0.041 0.000 2.562 184 S HA 0.035 4.504 4.470 -0.000 0.000 0.221 184 S C 0.805 175.442 174.600 0.061 0.000 0.975 184 S CA 0.588 58.825 58.200 0.063 0.000 0.918 184 S CB -0.361 62.926 63.200 0.145 0.000 0.772 184 S HN 0.544 nan 8.310 nan 0.000 0.531 185 K N 0.425 120.855 120.400 0.049 0.000 3.069 185 K HA -0.183 4.137 4.320 -0.000 0.000 0.267 185 K C 0.855 177.485 176.600 0.049 0.000 1.082 185 K CA 0.309 56.620 56.287 0.041 0.000 0.782 185 K CB -2.175 30.344 32.500 0.031 0.000 1.230 185 K HN 0.964 nan 8.250 nan 0.000 0.488 186 G N -0.099 108.740 108.800 0.066 0.000 2.176 186 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.253 186 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.253 186 G C 0.511 175.458 174.900 0.078 0.000 0.979 186 G CA 0.497 45.636 45.100 0.066 0.000 0.641 186 G HN 0.193 nan 8.290 nan 0.000 0.530 187 K N -0.667 119.793 120.400 0.099 0.000 2.417 187 K HA 0.303 4.623 4.320 -0.000 0.000 0.196 187 K C -0.184 176.534 176.600 0.198 0.000 1.023 187 K CA -0.136 56.219 56.287 0.113 0.000 1.122 187 K CB 0.206 32.759 32.500 0.089 0.000 0.850 187 K HN 0.593 nan 8.250 nan 0.000 0.521 188 Y N 0.038 120.375 120.300 0.061 0.000 2.396 188 Y HA 0.477 5.026 4.550 -0.000 0.000 0.332 188 Y C -1.458 174.512 175.900 0.118 0.000 1.034 188 Y CA -1.332 56.821 58.100 0.089 0.000 1.057 188 Y CB 1.487 39.983 38.460 0.059 0.000 1.220 188 Y HN -0.018 nan 8.280 nan 0.000 0.440 189 A N 4.868 127.439 122.820 -0.414 0.000 2.340 189 A HA 0.686 5.006 4.320 -0.000 0.000 0.331 189 A C -2.414 174.925 177.584 -0.408 0.000 1.140 189 A CA -0.576 51.314 52.037 -0.245 0.000 0.801 189 A CB 0.951 19.882 19.000 -0.116 0.000 1.234 189 A HN 0.696 nan 8.150 nan 0.000 0.469 190 Y N 1.461 121.618 120.300 -0.239 0.000 2.376 190 Y HA 0.600 5.150 4.550 -0.000 0.000 0.340 190 Y C -1.079 174.823 175.900 0.004 0.000 0.965 190 Y CA -1.201 56.836 58.100 -0.106 0.000 1.078 190 Y CB 1.457 39.968 38.460 0.086 0.000 1.193 190 Y HN 0.559 nan 8.280 nan 0.000 0.452 191 L N 8.091 129.108 121.223 -0.344 0.000 2.257 191 L HA 0.575 4.915 4.340 -0.000 0.000 0.290 191 L C -0.632 175.926 176.870 -0.520 0.000 1.044 191 L CA -0.439 54.240 54.840 -0.269 0.000 0.810 191 L CB 0.537 42.576 42.059 -0.034 0.000 1.193 191 L HN 0.666 nan 8.230 nan 0.000 0.425 192 L N -0.094 120.923 121.223 -0.344 0.000 2.491 192 L HA 0.613 4.953 4.340 -0.000 0.000 0.254 192 L C -0.833 175.977 176.870 -0.100 0.000 1.048 192 L CA -1.099 53.583 54.840 -0.263 0.000 0.855 192 L CB 1.864 43.777 42.059 -0.243 0.000 1.466 192 L HN 0.350 nan 8.230 nan 0.000 0.409 193 E N 0.872 121.048 120.200 -0.039 0.000 2.414 193 E HA 0.036 4.386 4.350 -0.000 0.000 0.263 193 E C 0.929 177.550 176.600 0.036 0.000 1.000 193 E CA 0.507 56.892 56.400 -0.025 0.000 0.914 193 E CB 1.269 30.991 29.700 0.038 0.000 0.948 193 E HN 0.772 nan 8.360 nan 0.000 0.444 194 S N 2.167 117.858 115.700 -0.016 0.000 2.372 194 S HA -0.285 4.185 4.470 -0.000 0.000 0.227 194 S C 1.989 176.668 174.600 0.132 0.000 1.044 194 S CA 2.052 60.269 58.200 0.029 0.000 1.050 194 S CB -0.920 62.261 63.200 -0.032 0.000 0.901 194 S HN 0.736 nan 8.310 nan 0.000 0.447 195 T N -1.031 113.615 114.554 0.154 0.000 2.881 195 T HA 0.000 4.350 4.350 -0.000 0.000 0.270 195 T C 1.648 176.694 174.700 0.576 0.000 1.068 195 T CA 1.363 63.660 62.100 0.329 0.000 1.131 195 T CB -0.496 68.530 68.868 0.265 0.000 0.871 195 T HN 0.343 nan 8.240 nan 0.000 0.479 196 M N 2.146 122.000 119.600 0.422 0.000 2.193 196 M HA 0.154 4.634 4.480 -0.000 0.000 0.265 196 M C 1.988 178.488 176.300 0.333 0.000 1.071 196 M CA 1.152 56.680 55.300 0.380 0.000 1.140 196 M CB -1.002 31.791 32.600 0.322 0.000 1.369 196 M HN 0.144 nan 8.290 nan 0.000 0.423 197 N N 0.582 119.439 118.700 0.261 0.000 2.069 197 N HA -0.194 4.546 4.740 -0.000 0.000 0.191 197 N C 1.515 177.160 175.510 0.224 0.000 1.031 197 N CA 1.947 55.122 53.050 0.208 0.000 0.852 197 N CB -0.187 38.387 38.487 0.144 0.000 1.018 197 N HN 0.576 nan 8.380 nan 0.000 0.423 198 E N -1.213 119.164 120.200 0.295 0.000 2.110 198 E HA -0.219 4.131 4.350 -0.000 0.000 0.193 198 E C 1.713 178.529 176.600 0.359 0.000 0.988 198 E CA 0.987 57.599 56.400 0.353 0.000 0.804 198 E CB -0.256 29.703 29.700 0.433 0.000 0.745 198 E HN 0.486 nan 8.360 nan 0.000 0.458 199 Y N 1.454 121.866 120.300 0.188 0.000 2.145 199 Y HA -0.211 4.339 4.550 -0.000 0.000 0.286 199 Y C 1.959 177.790 175.900 -0.114 0.000 1.145 199 Y CA 1.269 59.217 58.100 -0.253 0.000 1.148 199 Y CB -0.106 37.969 38.460 -0.641 0.000 0.981 199 Y HN -0.049 nan 8.280 nan 0.000 0.507 200 I N 1.023 121.518 120.570 -0.125 0.000 2.361 200 I HA -0.268 3.902 4.170 -0.000 0.000 0.251 200 I C 2.357 178.399 176.117 -0.126 0.000 1.133 200 I CA 1.800 62.992 61.300 -0.181 0.000 1.413 200 I CB -1.445 36.583 38.000 0.045 0.000 1.073 200 I HN 0.447 nan 8.210 nan 0.000 0.424 201 E N 0.706 120.895 120.200 -0.018 0.000 2.333 201 E HA -0.209 4.141 4.350 -0.000 0.000 0.198 201 E C 1.289 177.886 176.600 -0.004 0.000 1.007 201 E CA 0.819 57.233 56.400 0.023 0.000 0.845 201 E CB 0.251 30.006 29.700 0.091 0.000 0.766 201 E HN 0.412 nan 8.360 nan 0.000 0.507 202 Q N 0.418 120.174 119.800 -0.073 0.000 2.204 202 Q HA 0.138 4.478 4.340 -0.000 0.000 0.209 202 Q C -0.455 175.446 176.000 -0.165 0.000 0.861 202 Q CA 0.122 55.885 55.803 -0.066 0.000 0.971 202 Q CB 0.734 29.466 28.738 -0.010 0.000 1.095 202 Q HN 0.049 nan 8.270 nan 0.000 0.486 203 R N 0.637 121.007 120.500 -0.217 0.000 2.589 203 R HA 0.423 4.763 4.340 -0.000 0.000 0.293 203 R C 0.099 176.337 176.300 -0.102 0.000 0.963 203 R CA -0.644 55.330 56.100 -0.209 0.000 0.905 203 R CB 1.333 31.437 30.300 -0.326 0.000 1.144 203 R HN -0.051 nan 8.270 nan 0.000 0.459 204 K N 2.795 123.155 120.400 -0.067 0.000 2.380 204 K HA 0.066 4.386 4.320 -0.000 0.000 0.267 204 K C -1.310 175.272 176.600 -0.029 0.000 0.990 204 K CA -0.988 55.278 56.287 -0.034 0.000 0.946 204 K CB 0.472 32.959 32.500 -0.020 0.000 0.937 204 K HN 0.340 nan 8.250 nan 0.000 0.491 205 P HA 0.044 nan 4.420 nan 0.000 0.256 205 P C -0.709 176.589 177.300 -0.004 0.000 1.335 205 P CA 0.047 63.143 63.100 -0.006 0.000 0.808 205 P CB -0.451 31.249 31.700 0.000 0.000 1.305 206 c N 1.217 119.811 118.600 -0.011 0.000 4.167 206 c HA -0.112 4.457 4.570 -0.000 0.000 0.302 206 c C 1.042 175.137 174.090 0.009 0.000 1.384 206 c CA 0.935 57.263 56.329 -0.003 0.000 2.041 206 c CB -3.100 39.411 42.510 0.002 0.000 1.303 206 c HN 0.529 nan 8.230 nan 0.000 0.718 207 D N -0.603 119.804 120.400 0.011 0.000 2.479 207 D HA 0.186 4.826 4.640 -0.000 0.000 0.218 207 D C 0.506 176.824 176.300 0.031 0.000 1.177 207 D CA 0.729 54.741 54.000 0.021 0.000 0.830 207 D CB 0.113 40.925 40.800 0.020 0.000 1.014 207 D HN 0.705 nan 8.370 nan 0.000 0.503 208 T N -1.899 112.675 114.554 0.034 0.000 2.907 208 T HA 0.758 5.108 4.350 -0.000 0.000 0.290 208 T C -0.056 174.674 174.700 0.051 0.000 1.066 208 T CA -0.935 61.194 62.100 0.050 0.000 1.012 208 T CB 2.396 71.303 68.868 0.064 0.000 1.184 208 T HN 0.246 nan 8.240 nan 0.000 0.522 209 M N -0.468 119.168 119.600 0.059 0.000 2.643 209 M HA 0.563 5.043 4.480 -0.000 0.000 0.276 209 M C -1.604 174.733 176.300 0.063 0.000 1.200 209 M CA -1.091 54.245 55.300 0.060 0.000 0.863 209 M CB 2.244 34.872 32.600 0.047 0.000 1.711 209 M HN 0.715 nan 8.290 nan 0.000 0.492 210 K N 2.295 122.735 120.400 0.066 0.000 2.234 210 K HA 0.664 4.984 4.320 -0.000 0.000 0.282 210 K C -1.153 175.471 176.600 0.039 0.000 1.039 210 K CA -0.586 55.736 56.287 0.058 0.000 0.928 210 K CB 1.215 33.757 32.500 0.069 0.000 1.039 210 K HN 0.703 nan 8.250 nan 0.000 0.470 211 V N 0.501 120.431 119.914 0.026 0.000 2.735 211 V HA 0.871 4.990 4.120 -0.000 0.000 0.310 211 V C 0.097 176.197 176.094 0.010 0.000 1.061 211 V CA 0.058 62.368 62.300 0.016 0.000 0.913 211 V CB 0.704 32.533 31.823 0.010 0.000 1.005 211 V HN 1.107 nan 8.190 nan 0.000 0.428 212 G N 2.239 111.045 108.800 0.010 0.000 2.760 212 G HA2 0.356 4.315 3.960 -0.000 0.000 0.246 212 G HA3 0.356 4.315 3.960 -0.000 0.000 0.246 212 G C 0.173 175.078 174.900 0.008 0.000 1.359 212 G CA -0.013 45.093 45.100 0.010 0.000 0.861 212 G HN 2.091 nan 8.290 nan 0.000 0.541 213 G N -0.614 108.192 108.800 0.010 0.000 2.522 213 G HA2 0.552 4.512 3.960 -0.000 0.000 0.304 213 G HA3 0.552 4.512 3.960 -0.000 0.000 0.304 213 G C 0.022 174.917 174.900 -0.009 0.000 1.210 213 G CA -0.240 44.861 45.100 0.002 0.000 0.960 213 G HN 0.822 nan 8.290 nan 0.000 0.497 214 N N -0.695 117.984 118.700 -0.033 0.000 2.508 214 N HA 0.124 4.864 4.740 -0.000 0.000 0.264 214 N C 1.136 176.601 175.510 -0.075 0.000 1.216 214 N CA -0.596 52.408 53.050 -0.077 0.000 0.943 214 N CB 1.614 40.035 38.487 -0.111 0.000 1.113 214 N HN 0.143 nan 8.380 nan 0.000 0.447 215 L N 0.454 121.581 121.223 -0.160 0.000 2.240 215 L HA 0.010 4.349 4.340 -0.000 0.000 0.211 215 L C 0.761 177.503 176.870 -0.215 0.000 1.106 215 L CA 1.320 56.055 54.840 -0.175 0.000 0.793 215 L CB -0.574 41.180 42.059 -0.509 0.000 0.927 215 L HN 0.682 nan 8.230 nan 0.000 0.446 216 D N -3.763 116.436 120.400 -0.335 0.000 2.759 216 D HA 0.387 5.027 4.640 -0.000 0.000 0.321 216 D C -0.912 175.254 176.300 -0.224 0.000 1.267 216 D CA -0.684 53.159 54.000 -0.262 0.000 0.933 216 D CB 1.196 41.734 40.800 -0.438 0.000 1.431 216 D HN -0.246 nan 8.370 nan 0.000 0.504 217 S N -0.977 114.617 115.700 -0.176 0.000 2.557 217 S HA 0.722 5.191 4.470 -0.000 0.000 0.291 217 S C -0.600 173.890 174.600 -0.183 0.000 1.116 217 S CA -0.899 57.200 58.200 -0.170 0.000 0.992 217 S CB 1.582 64.711 63.200 -0.118 0.000 1.028 217 S HN 0.686 nan 8.310 nan 0.000 0.484 218 K N 0.743 121.006 120.400 -0.228 0.000 2.491 218 K HA 0.828 5.148 4.320 -0.000 0.000 0.275 218 K C -0.615 175.798 176.600 -0.312 0.000 0.982 218 K CA -1.264 54.877 56.287 -0.243 0.000 0.794 218 K CB 0.754 33.107 32.500 -0.246 0.000 1.488 218 K HN 0.686 nan 8.250 nan 0.000 0.360 219 G N -0.418 108.176 108.800 -0.342 0.000 2.684 219 G HA2 0.566 4.526 3.960 -0.000 0.000 0.290 219 G HA3 0.566 4.526 3.960 -0.000 0.000 0.290 219 G C -2.064 172.590 174.900 -0.410 0.000 1.425 219 G CA -0.619 44.224 45.100 -0.430 0.000 0.822 219 G HN 0.277 nan 8.290 nan 0.000 0.482 220 Y N -0.364 119.621 120.300 -0.526 0.000 2.361 220 Y HA 0.726 5.276 4.550 -0.000 0.000 0.332 220 Y C 0.877 176.356 175.900 -0.702 0.000 1.101 220 Y CA -0.915 56.799 58.100 -0.644 0.000 1.137 220 Y CB 2.069 39.980 38.460 -0.914 0.000 1.207 220 Y HN 0.752 nan 8.280 nan 0.000 0.463 221 G N 2.250 111.014 108.800 -0.059 0.000 2.642 221 G HA2 0.595 4.555 3.960 -0.000 0.000 0.293 221 G HA3 0.595 4.555 3.960 -0.000 0.000 0.293 221 G C -1.545 173.703 174.900 0.580 0.000 1.341 221 G CA -0.840 44.413 45.100 0.254 0.000 0.916 221 G HN 0.353 nan 8.290 nan 0.000 0.474 222 I N 1.305 122.181 120.570 0.511 0.000 2.371 222 I HA 0.475 4.645 4.170 -0.000 0.000 0.290 222 I C 0.766 176.981 176.117 0.163 0.000 1.028 222 I CA -0.671 60.814 61.300 0.309 0.000 1.345 222 I CB 0.803 38.914 38.000 0.184 0.000 1.407 222 I HN 0.530 nan 8.210 nan 0.000 0.501 223 A N 5.635 128.449 122.820 -0.010 0.000 2.325 223 A HA 0.869 5.189 4.320 -0.000 0.000 0.333 223 A C 0.047 177.487 177.584 -0.240 0.000 1.155 223 A CA -0.353 51.498 52.037 -0.309 0.000 0.814 223 A CB 1.131 19.764 19.000 -0.611 0.000 1.206 223 A HN 0.781 nan 8.150 nan 0.000 0.482 224 T N -0.429 113.959 114.554 -0.276 0.000 2.896 224 T HA 0.740 5.090 4.350 -0.000 0.000 0.297 224 T C -3.226 171.330 174.700 -0.241 0.000 1.108 224 T CA -2.012 59.960 62.100 -0.213 0.000 1.004 224 T CB 1.533 70.311 68.868 -0.151 0.000 1.159 224 T HN 0.307 nan 8.240 nan 0.000 0.499 225 P HA 0.222 nan 4.420 nan 0.000 0.269 225 P C -0.298 176.897 177.300 -0.175 0.000 1.215 225 P CA -0.514 62.462 63.100 -0.207 0.000 0.780 225 P CB 0.393 31.991 31.700 -0.170 0.000 0.898 226 K N 1.497 121.793 120.400 -0.174 0.000 2.448 226 K HA 0.198 4.518 4.320 -0.000 0.000 0.278 226 K C 1.313 177.853 176.600 -0.100 0.000 1.009 226 K CA 1.160 57.368 56.287 -0.130 0.000 0.995 226 K CB -0.408 32.019 32.500 -0.121 0.000 0.917 226 K HN 0.861 nan 8.250 nan 0.000 0.481 227 G N 1.479 110.232 108.800 -0.078 0.000 2.179 227 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.260 227 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.260 227 G C 0.262 175.124 174.900 -0.064 0.000 0.977 227 G CA 0.515 45.578 45.100 -0.062 0.000 0.641 227 G HN 0.626 nan 8.290 nan 0.000 0.533 228 S N -0.052 115.601 115.700 -0.080 0.000 2.558 228 S HA 0.401 4.871 4.470 -0.000 0.000 0.288 228 S C 1.738 176.299 174.600 -0.065 0.000 1.318 228 S CA 1.064 59.214 58.200 -0.083 0.000 1.056 228 S CB 1.213 64.350 63.200 -0.106 0.000 0.853 228 S HN 1.156 nan 8.310 nan 0.000 0.505 229 S N 3.399 119.061 115.700 -0.063 0.000 2.522 229 S HA 0.102 4.572 4.470 -0.000 0.000 0.227 229 S C 1.454 176.030 174.600 -0.040 0.000 0.986 229 S CA 0.503 58.676 58.200 -0.044 0.000 0.929 229 S CB -0.435 62.740 63.200 -0.041 0.000 0.769 229 S HN 0.735 nan 8.310 nan 0.000 0.529 230 L N 0.444 121.628 121.223 -0.065 0.000 2.375 230 L HA 0.236 4.576 4.340 -0.000 0.000 0.215 230 L C 2.703 179.561 176.870 -0.019 0.000 1.108 230 L CA 0.516 55.324 54.840 -0.053 0.000 0.830 230 L CB -0.913 41.062 42.059 -0.140 0.000 0.959 230 L HN 0.416 nan 8.230 nan 0.000 0.457 231 G N 1.167 109.946 108.800 -0.035 0.000 2.599 231 G HA2 -0.441 3.519 3.960 -0.000 0.000 0.219 231 G HA3 -0.441 3.519 3.960 -0.000 0.000 0.219 231 G C 1.298 176.203 174.900 0.007 0.000 1.193 231 G CA 1.631 46.719 45.100 -0.020 0.000 0.778 231 G HN 0.396 nan 8.290 nan 0.000 0.589 232 N N 1.127 119.832 118.700 0.009 0.000 2.069 232 N HA -0.025 4.715 4.740 -0.000 0.000 0.191 232 N C 2.417 177.947 175.510 0.033 0.000 1.031 232 N CA 2.169 55.230 53.050 0.019 0.000 0.852 232 N CB -0.525 37.971 38.487 0.015 0.000 1.018 232 N HN 0.313 nan 8.380 nan 0.000 0.423 233 A N -0.100 122.746 122.820 0.043 0.000 1.902 233 A HA -0.071 4.249 4.320 -0.000 0.000 0.217 233 A C 2.452 180.080 177.584 0.073 0.000 1.181 233 A CA 1.648 53.724 52.037 0.064 0.000 0.623 233 A CB -0.929 18.125 19.000 0.090 0.000 0.818 233 A HN 0.202 nan 8.150 nan 0.000 0.443 234 V N 0.761 120.723 119.914 0.079 0.000 2.343 234 V HA -0.265 3.855 4.120 -0.000 0.000 0.247 234 V C 2.432 178.562 176.094 0.061 0.000 1.051 234 V CA 2.346 64.696 62.300 0.083 0.000 1.036 234 V CB -1.085 30.785 31.823 0.078 0.000 0.654 234 V HN 0.768 nan 8.190 nan 0.000 0.451 235 N N 0.258 118.990 118.700 0.054 0.000 2.084 235 N HA -0.130 4.610 4.740 -0.000 0.000 0.190 235 N C 1.675 177.208 175.510 0.039 0.000 1.030 235 N CA 1.566 54.648 53.050 0.054 0.000 0.849 235 N CB -0.263 38.252 38.487 0.047 0.000 1.012 235 N HN 0.434 nan 8.380 nan 0.000 0.423 236 L N -0.370 120.872 121.223 0.030 0.000 2.141 236 L HA -0.040 4.299 4.340 -0.000 0.000 0.209 236 L C 2.389 179.257 176.870 -0.004 0.000 1.094 236 L CA 1.041 55.891 54.840 0.017 0.000 0.763 236 L CB -0.627 41.445 42.059 0.022 0.000 0.908 236 L HN 0.247 nan 8.230 nan 0.000 0.437 237 A N -0.144 122.674 122.820 -0.004 0.000 1.898 237 A HA -0.126 4.194 4.320 -0.000 0.000 0.216 237 A C 2.339 179.873 177.584 -0.084 0.000 1.181 237 A CA 1.543 53.542 52.037 -0.064 0.000 0.620 237 A CB -0.711 18.272 19.000 -0.028 0.000 0.819 237 A HN 0.178 nan 8.150 nan 0.000 0.442 238 V N 0.260 120.166 119.914 -0.014 0.000 2.343 238 V HA -0.262 3.858 4.120 -0.000 0.000 0.247 238 V C 2.565 178.668 176.094 0.015 0.000 1.051 238 V CA 1.964 64.277 62.300 0.022 0.000 1.036 238 V CB -0.787 31.098 31.823 0.103 0.000 0.654 238 V HN 0.567 nan 8.190 nan 0.000 0.451 239 L N -0.250 120.980 121.223 0.011 0.000 2.046 239 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 239 L C 2.583 179.442 176.870 -0.019 0.000 1.077 239 L CA 1.944 56.787 54.840 0.006 0.000 0.747 239 L CB -0.636 41.428 42.059 0.009 0.000 0.896 239 L HN 0.317 nan 8.230 nan 0.000 0.432 240 K N 0.741 121.111 120.400 -0.051 0.000 2.026 240 K HA -0.163 4.157 4.320 -0.000 0.000 0.208 240 K C 2.158 178.696 176.600 -0.102 0.000 1.048 240 K CA 1.238 57.478 56.287 -0.079 0.000 0.929 240 K CB -0.057 32.370 32.500 -0.121 0.000 0.713 240 K HN 0.213 nan 8.250 nan 0.000 0.439 241 L N 0.981 122.120 121.223 -0.141 0.000 2.083 241 L HA -0.191 4.149 4.340 -0.000 0.000 0.209 241 L C 2.384 179.229 176.870 -0.041 0.000 1.083 241 L CA 1.231 55.997 54.840 -0.123 0.000 0.752 241 L CB -0.626 41.347 42.059 -0.143 0.000 0.899 241 L HN 0.349 nan 8.230 nan 0.000 0.433 242 N N 0.479 119.174 118.700 -0.008 0.000 2.142 242 N HA -0.194 4.546 4.740 -0.000 0.000 0.186 242 N C 1.733 177.248 175.510 0.009 0.000 1.023 242 N CA 1.411 54.474 53.050 0.022 0.000 0.852 242 N CB 0.051 38.563 38.487 0.042 0.000 0.998 242 N HN 0.264 nan 8.380 nan 0.000 0.424 243 E N -0.676 119.523 120.200 -0.003 0.000 2.153 243 E HA -0.116 4.234 4.350 -0.000 0.000 0.194 243 E C 1.316 177.915 176.600 -0.003 0.000 0.988 243 E CA 0.688 57.087 56.400 -0.003 0.000 0.811 243 E CB 0.048 29.745 29.700 -0.006 0.000 0.746 243 E HN 0.418 nan 8.360 nan 0.000 0.466 244 Q N -0.856 118.938 119.800 -0.010 0.000 2.444 244 Q HA 0.026 4.366 4.340 -0.000 0.000 0.206 244 Q C 1.212 177.215 176.000 0.005 0.000 0.948 244 Q CA 0.812 56.613 55.803 -0.004 0.000 0.946 244 Q CB 1.135 29.866 28.738 -0.012 0.000 1.027 244 Q HN 0.446 nan 8.270 nan 0.000 0.513 245 G N 1.047 109.853 108.800 0.008 0.000 2.176 245 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.253 245 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.253 245 G C 0.736 175.651 174.900 0.026 0.000 0.979 245 G CA 0.544 45.656 45.100 0.020 0.000 0.641 245 G HN 0.409 nan 8.290 nan 0.000 0.530 246 L N 0.709 121.941 121.223 0.013 0.000 2.042 246 L HA 0.118 4.457 4.340 -0.000 0.000 0.210 246 L C 2.746 179.630 176.870 0.024 0.000 1.076 246 L CA 2.654 57.500 54.840 0.011 0.000 0.749 246 L CB -0.404 41.644 42.059 -0.018 0.000 0.893 246 L HN 0.417 nan 8.230 nan 0.000 0.432 247 L N -0.711 120.536 121.223 0.040 0.000 2.083 247 L HA -0.211 4.128 4.340 -0.000 0.000 0.209 247 L C 2.247 179.204 176.870 0.145 0.000 1.083 247 L CA 1.384 56.284 54.840 0.101 0.000 0.752 247 L CB -1.038 41.116 42.059 0.158 0.000 0.899 247 L HN 0.328 nan 8.230 nan 0.000 0.433 248 D N 0.237 120.697 120.400 0.099 0.000 2.144 248 D HA -0.148 4.492 4.640 -0.000 0.000 0.200 248 D C 2.179 178.547 176.300 0.114 0.000 0.978 248 D CA 1.038 55.094 54.000 0.093 0.000 0.833 248 D CB -0.004 40.831 40.800 0.060 0.000 0.961 248 D HN 0.273 nan 8.370 nan 0.000 0.470 249 K N 0.393 120.849 120.400 0.095 0.000 2.026 249 K HA -0.063 4.257 4.320 -0.000 0.000 0.208 249 K C 2.333 179.018 176.600 0.142 0.000 1.048 249 K CA 0.617 56.961 56.287 0.095 0.000 0.929 249 K CB -0.119 32.418 32.500 0.061 0.000 0.713 249 K HN 0.122 nan 8.250 nan 0.000 0.439 250 L N 0.786 122.106 121.223 0.162 0.000 2.093 250 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 250 L C 2.589 179.792 176.870 0.556 0.000 1.085 250 L CA 1.218 56.225 54.840 0.279 0.000 0.755 250 L CB -0.368 41.677 42.059 -0.023 0.000 0.904 250 L HN 0.199 nan 8.230 nan 0.000 0.435 251 K N 0.273 120.944 120.400 0.452 0.000 2.026 251 K HA -0.172 4.148 4.320 -0.000 0.000 0.208 251 K C 1.952 178.754 176.600 0.335 0.000 1.048 251 K CA 1.401 57.848 56.287 0.267 0.000 0.929 251 K CB 0.042 32.462 32.500 -0.133 0.000 0.713 251 K HN 0.280 nan 8.250 nan 0.000 0.439 252 N N 1.396 120.269 118.700 0.288 0.000 2.104 252 N HA -0.214 4.526 4.740 -0.000 0.000 0.190 252 N C 1.661 177.325 175.510 0.257 0.000 1.024 252 N CA 1.227 54.479 53.050 0.336 0.000 0.853 252 N CB -0.212 38.416 38.487 0.236 0.000 1.008 252 N HN 0.312 nan 8.380 nan 0.000 0.424 253 K N 0.052 120.550 120.400 0.162 0.000 2.009 253 K HA -0.148 4.172 4.320 -0.000 0.000 0.210 253 K C 1.619 178.119 176.600 -0.168 0.000 1.049 253 K CA 1.414 57.657 56.287 -0.072 0.000 0.929 253 K CB -0.185 32.180 32.500 -0.225 0.000 0.714 253 K HN 0.180 nan 8.250 nan 0.000 0.440 254 W N -0.888 120.589 121.300 0.295 0.000 2.863 254 W HA 0.062 4.722 4.660 -0.000 0.000 0.258 254 W C 1.897 178.489 176.519 0.120 0.000 1.298 254 W CA -0.484 56.981 57.345 0.200 0.000 1.451 254 W CB 0.055 29.624 29.460 0.181 0.000 1.107 254 W HN 0.217 nan 8.180 nan 0.000 0.641 255 W N -2.003 119.309 121.300 0.021 0.000 2.726 255 W HA -0.043 4.617 4.660 -0.000 0.000 0.285 255 W C 1.516 177.771 176.519 -0.440 0.000 1.110 255 W CA 0.867 58.035 57.345 -0.294 0.000 1.579 255 W CB -0.742 28.225 29.460 -0.822 0.000 1.118 255 W HN -0.124 nan 8.180 nan 0.000 0.556 256 Y N 0.195 120.710 120.300 0.359 0.000 2.500 256 Y HA 0.016 4.566 4.550 -0.000 0.000 0.284 256 Y C 1.978 177.941 175.900 0.105 0.000 1.118 256 Y CA 0.274 58.489 58.100 0.192 0.000 1.241 256 Y CB -1.120 37.438 38.460 0.164 0.000 1.171 256 Y HN -0.222 nan 8.280 nan 0.000 0.540 257 D N 0.850 121.370 120.400 0.201 0.000 2.182 257 D HA -0.129 4.511 4.640 -0.000 0.000 0.201 257 D C 0.966 177.290 176.300 0.041 0.000 0.986 257 D CA 1.438 55.491 54.000 0.088 0.000 0.847 257 D CB -0.171 40.640 40.800 0.017 0.000 0.942 257 D HN 0.358 nan 8.370 nan 0.000 0.467 258 K N 0.252 120.671 120.400 0.031 0.000 2.440 258 K HA 0.263 4.582 4.320 -0.000 0.000 0.206 258 K C 0.827 177.445 176.600 0.030 0.000 1.025 258 K CA -0.272 56.021 56.287 0.010 0.000 1.135 258 K CB 1.204 33.694 32.500 -0.017 0.000 0.856 258 K HN -0.059 nan 8.250 nan 0.000 0.502 259 G N 1.391 110.229 108.800 0.064 0.000 2.380 259 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.242 259 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.242 259 G C 0.028 174.945 174.900 0.028 0.000 1.298 259 G CA -0.200 44.934 45.100 0.056 0.000 0.878 259 G HN 0.289 nan 8.290 nan 0.000 0.542 260 E N 0.330 120.526 120.200 -0.006 0.000 2.498 260 E HA 0.129 4.479 4.350 -0.000 0.000 0.203 260 E C 0.286 176.887 176.600 0.001 0.000 1.013 260 E CA -0.292 56.103 56.400 -0.007 0.000 0.927 260 E CB 0.439 30.121 29.700 -0.029 0.000 1.012 260 E HN 0.425 nan 8.360 nan 0.000 0.482 261 c N 0.000 118.609 118.600 0.015 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 0.021 0.000 1.963 261 c CB 0.000 42.522 42.510 0.020 0.000 2.134 261 c HN 0.000 nan 8.230 nan 0.000 0.568