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 1mqd_1_B DATA FIRST_RESID 1 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 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.612 176.600 0.020 0.000 0.988 1 K CA 0.000 56.291 56.287 0.007 0.000 0.838 1 K CB 0.000 32.513 32.500 0.021 0.000 1.064 2 T N 2.692 117.262 114.554 0.026 0.000 2.867 2 T HA 0.162 4.512 4.350 -0.000 0.000 0.297 2 T C 0.175 174.889 174.700 0.023 0.000 0.989 2 T CA 0.020 62.151 62.100 0.050 0.000 1.159 2 T CB 1.165 70.053 68.868 0.033 0.000 0.928 2 T HN 0.034 nan 8.240 nan 0.000 0.538 3 V N 5.350 125.284 119.914 0.033 0.000 2.488 3 V HA 0.132 4.252 4.120 -0.000 0.000 0.277 3 V C 0.464 176.559 176.094 0.001 0.000 1.046 3 V CA -0.525 61.724 62.300 -0.086 0.000 0.986 3 V CB 1.254 32.842 31.823 -0.392 0.000 0.989 3 V HN 0.639 nan 8.190 nan 0.000 0.475 4 V N 6.630 126.521 119.914 -0.038 0.000 2.408 4 V HA 0.218 4.338 4.120 -0.000 0.000 0.267 4 V C 0.137 176.216 176.094 -0.025 0.000 1.047 4 V CA -0.263 62.032 62.300 -0.008 0.000 0.937 4 V CB 1.321 33.131 31.823 -0.022 0.000 0.999 4 V HN 0.611 nan 8.190 nan 0.000 0.472 5 V N 4.465 124.392 119.914 0.021 0.000 2.394 5 V HA 0.369 4.489 4.120 -0.000 0.000 0.282 5 V C 0.455 176.525 176.094 -0.040 0.000 1.031 5 V CA -0.203 62.092 62.300 -0.009 0.000 0.881 5 V CB 1.746 33.595 31.823 0.044 0.000 0.982 5 V HN 0.899 nan 8.190 nan 0.000 0.451 6 T N 3.710 118.223 114.554 -0.069 0.000 2.829 6 T HA 0.633 4.983 4.350 -0.000 0.000 0.282 6 T C -0.276 174.356 174.700 -0.113 0.000 0.990 6 T CA 0.021 62.068 62.100 -0.087 0.000 1.028 6 T CB 1.360 70.179 68.868 -0.080 0.000 0.951 6 T HN 0.931 nan 8.240 nan 0.000 0.460 7 T N 3.417 117.882 114.554 -0.149 0.000 2.671 7 T HA 0.669 5.019 4.350 -0.000 0.000 0.300 7 T C -1.725 172.845 174.700 -0.217 0.000 1.238 7 T CA -0.677 61.316 62.100 -0.178 0.000 1.020 7 T CB 1.186 69.946 68.868 -0.180 0.000 1.503 7 T HN 0.682 nan 8.240 nan 0.000 0.497 8 I N 1.594 122.019 120.570 -0.242 0.000 2.647 8 I HA 0.536 4.705 4.170 -0.000 0.000 0.295 8 I C -1.068 174.935 176.117 -0.191 0.000 1.078 8 I CA -1.285 59.859 61.300 -0.260 0.000 1.048 8 I CB 1.642 39.379 38.000 -0.439 0.000 1.239 8 I HN 0.581 nan 8.210 nan 0.000 0.421 9 L N 6.433 127.570 121.223 -0.144 0.000 2.454 9 L HA 0.259 4.599 4.340 -0.000 0.000 0.284 9 L C -0.624 176.220 176.870 -0.043 0.000 1.139 9 L CA 0.356 55.145 54.840 -0.083 0.000 0.911 9 L CB -0.201 41.828 42.059 -0.049 0.000 1.262 9 L HN 0.488 nan 8.230 nan 0.000 0.453 10 E N 1.975 122.163 120.200 -0.019 0.000 2.281 10 E HA 0.277 4.627 4.350 -0.000 0.000 0.266 10 E C -1.003 175.625 176.600 0.046 0.000 0.893 10 E CA -0.377 56.057 56.400 0.057 0.000 0.798 10 E CB 1.448 31.205 29.700 0.094 0.000 1.245 10 E HN 0.313 nan 8.360 nan 0.000 0.410 11 S N 5.802 121.478 115.700 -0.040 0.000 2.549 11 S HA 0.244 4.714 4.470 -0.000 0.000 0.279 11 S C -1.862 172.299 174.600 -0.732 0.000 1.321 11 S CA -0.766 57.257 58.200 -0.294 0.000 1.054 11 S CB 0.896 64.025 63.200 -0.119 0.000 0.899 11 S HN 0.513 nan 8.310 nan 0.000 0.497 12 P HA 0.203 nan 4.420 nan 0.000 0.266 12 P C -0.083 176.713 177.300 -0.839 0.000 1.561 12 P CA -0.091 62.373 63.100 -1.060 0.000 1.089 12 P CB -0.009 30.910 31.700 -1.303 0.000 1.534 13 Y N 0.199 120.248 120.300 -0.417 0.000 2.153 13 Y HA -0.013 4.537 4.550 -0.000 0.000 0.289 13 Y C 1.433 177.161 175.900 -0.286 0.000 1.127 13 Y CA 1.134 59.093 58.100 -0.235 0.000 1.131 13 Y CB -0.237 38.157 38.460 -0.110 0.000 0.995 13 Y HN -0.237 nan 8.280 nan 0.000 0.505 14 V N 1.146 121.002 119.914 -0.096 0.000 2.612 14 V HA 0.371 4.491 4.120 -0.000 0.000 0.301 14 V C -0.645 175.391 176.094 -0.096 0.000 1.059 14 V CA -0.936 61.285 62.300 -0.132 0.000 0.886 14 V CB 1.784 33.522 31.823 -0.142 0.000 1.007 14 V HN 0.084 nan 8.190 nan 0.000 0.426 15 M N 4.607 124.171 119.600 -0.059 0.000 2.550 15 M HA 0.640 5.120 4.480 -0.000 0.000 0.292 15 M C -1.005 175.346 176.300 0.085 0.000 1.221 15 M CA -0.770 54.531 55.300 0.002 0.000 0.873 15 M CB 2.496 35.084 32.600 -0.021 0.000 1.727 15 M HN 0.341 nan 8.290 nan 0.000 0.459 16 M N 2.014 121.647 119.600 0.055 0.000 2.200 16 M HA 0.314 4.794 4.480 -0.000 0.000 0.355 16 M C -0.178 176.165 176.300 0.073 0.000 1.283 16 M CA 0.128 55.417 55.300 -0.019 0.000 1.124 16 M CB 0.043 32.502 32.600 -0.234 0.000 1.625 16 M HN 0.548 nan 8.290 nan 0.000 0.463 17 K N 1.594 122.049 120.400 0.092 0.000 2.380 17 K HA -0.003 4.317 4.320 -0.000 0.000 0.267 17 K C 1.077 177.785 176.600 0.181 0.000 0.990 17 K CA -0.076 56.288 56.287 0.129 0.000 0.946 17 K CB 0.947 33.505 32.500 0.097 0.000 0.937 17 K HN 0.534 nan 8.250 nan 0.000 0.491 18 K N 1.668 122.141 120.400 0.120 0.000 2.209 18 K HA -0.159 4.161 4.320 -0.000 0.000 0.204 18 K C 0.788 177.396 176.600 0.012 0.000 1.048 18 K CA 1.716 58.054 56.287 0.086 0.000 0.940 18 K CB 0.101 32.635 32.500 0.057 0.000 0.729 18 K HN 0.570 nan 8.250 nan 0.000 0.451 19 N N -0.029 118.670 118.700 -0.002 0.000 2.238 19 N HA -0.065 4.675 4.740 -0.000 0.000 0.222 19 N C 0.858 176.303 175.510 -0.107 0.000 1.133 19 N CA 0.097 53.105 53.050 -0.071 0.000 0.854 19 N CB -0.348 38.120 38.487 -0.031 0.000 1.041 19 N HN 0.408 nan 8.380 nan 0.000 0.510 20 H N 0.197 119.241 119.070 -0.043 0.000 2.466 20 H HA -0.060 4.496 4.556 -0.000 0.000 0.297 20 H C 1.237 176.517 175.328 -0.080 0.000 1.113 20 H CA 1.723 57.720 56.048 -0.084 0.000 1.273 20 H CB -0.270 29.423 29.762 -0.116 0.000 1.371 20 H HN 0.312 nan 8.280 nan 0.000 0.528 21 E N -0.127 119.787 120.200 -0.477 0.000 2.418 21 E HA 0.013 4.363 4.350 -0.000 0.000 0.197 21 E C 0.982 177.515 176.600 -0.110 0.000 1.026 21 E CA 0.693 56.958 56.400 -0.224 0.000 0.862 21 E CB 0.111 29.645 29.700 -0.276 0.000 0.799 21 E HN 0.650 nan 8.360 nan 0.000 0.518 22 M N 0.439 119.976 119.600 -0.105 0.000 2.475 22 M HA 0.242 4.722 4.480 -0.000 0.000 0.261 22 M C -0.261 176.013 176.300 -0.042 0.000 1.177 22 M CA 0.165 55.428 55.300 -0.062 0.000 0.979 22 M CB 0.568 33.134 32.600 -0.058 0.000 1.482 22 M HN -0.054 nan 8.290 nan 0.000 0.484 23 L N -0.079 121.120 121.223 -0.039 0.000 2.283 23 L HA 0.588 4.928 4.340 -0.000 0.000 0.259 23 L C -0.502 176.345 176.870 -0.039 0.000 1.027 23 L CA -0.870 53.950 54.840 -0.033 0.000 0.828 23 L CB 2.370 44.410 42.059 -0.032 0.000 1.380 23 L HN 0.104 nan 8.230 nan 0.000 0.425 24 E N -0.757 119.417 120.200 -0.043 0.000 2.369 24 E HA 0.579 4.929 4.350 -0.000 0.000 0.270 24 E C -0.097 176.473 176.600 -0.050 0.000 0.909 24 E CA -0.437 55.937 56.400 -0.043 0.000 0.775 24 E CB 2.092 31.776 29.700 -0.026 0.000 1.270 24 E HN 0.750 nan 8.360 nan 0.000 0.445 25 G N 2.148 110.927 108.800 -0.036 0.000 2.614 25 G HA2 -0.406 3.554 3.960 -0.000 0.000 0.303 25 G HA3 -0.406 3.554 3.960 -0.000 0.000 0.303 25 G C 0.600 175.509 174.900 0.016 0.000 1.270 25 G CA 0.646 45.744 45.100 -0.004 0.000 0.988 25 G HN 0.620 nan 8.290 nan 0.000 0.551 26 N N 1.547 120.277 118.700 0.049 0.000 2.364 26 N HA -0.035 4.705 4.740 -0.000 0.000 0.183 26 N C 1.887 177.452 175.510 0.092 0.000 1.022 26 N CA 1.459 54.592 53.050 0.137 0.000 0.883 26 N CB -0.198 38.309 38.487 0.034 0.000 0.965 26 N HN 0.597 nan 8.380 nan 0.000 0.438 27 E N 0.529 120.728 120.200 -0.001 0.000 2.418 27 E HA -0.045 4.304 4.350 -0.000 0.000 0.197 27 E C 1.471 178.025 176.600 -0.077 0.000 1.026 27 E CA 0.241 56.634 56.400 -0.012 0.000 0.862 27 E CB -0.042 29.649 29.700 -0.015 0.000 0.799 27 E HN 0.450 nan 8.360 nan 0.000 0.518 28 R N -0.325 120.024 120.500 -0.251 0.000 2.236 28 R HA -0.006 4.334 4.340 -0.000 0.000 0.208 28 R C 0.189 176.188 176.300 -0.502 0.000 1.036 28 R CA 0.586 56.421 56.100 -0.442 0.000 1.001 28 R CB 0.117 29.947 30.300 -0.784 0.000 0.896 28 R HN 0.111 nan 8.270 nan 0.000 0.464 29 Y N 0.337 120.648 120.300 0.018 0.000 2.549 29 Y HA 0.344 4.894 4.550 -0.000 0.000 0.339 29 Y C 0.077 175.982 175.900 0.008 0.000 1.053 29 Y CA -1.519 56.578 58.100 -0.006 0.000 1.105 29 Y CB 1.323 39.768 38.460 -0.024 0.000 1.258 29 Y HN -0.022 nan 8.280 nan 0.000 0.478 30 E N -0.040 120.243 120.200 0.138 0.000 2.412 30 E HA 0.801 5.151 4.350 -0.000 0.000 0.279 30 E C -0.780 175.646 176.600 -0.291 0.000 0.984 30 E CA -1.137 55.288 56.400 0.041 0.000 0.788 30 E CB 2.522 32.334 29.700 0.187 0.000 1.277 30 E HN 0.958 nan 8.360 nan 0.000 0.455 31 G N 0.208 108.536 108.800 -0.785 0.000 2.369 31 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.307 31 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.307 31 G C -0.613 173.462 174.900 -1.374 0.000 1.327 31 G CA -0.315 43.821 45.100 -1.606 0.000 0.963 31 G HN 0.621 nan 8.290 nan 0.000 0.590 32 Y N -0.064 119.356 120.300 -1.468 0.000 2.128 32 Y HA -0.141 4.408 4.550 -0.000 0.000 0.284 32 Y C 2.954 178.740 175.900 -0.190 0.000 1.154 32 Y CA 3.115 60.867 58.100 -0.579 0.000 1.149 32 Y CB -0.412 37.964 38.460 -0.141 0.000 0.976 32 Y HN 0.546 nan 8.280 nan 0.000 0.505 33 C N -1.045 118.323 119.300 0.113 0.000 2.448 33 C HA -0.047 4.413 4.460 -0.000 0.000 0.280 33 C C 2.751 177.686 174.990 -0.092 0.000 1.398 33 C CA 0.751 59.798 59.018 0.047 0.000 1.774 33 C CB -1.131 26.676 27.740 0.112 0.000 1.888 33 C HN 0.499 nan 8.230 nan 0.000 0.519 34 V N 1.101 120.947 119.914 -0.113 0.000 2.379 34 V HA -0.162 3.958 4.120 -0.000 0.000 0.245 34 V C 2.093 178.176 176.094 -0.018 0.000 1.044 34 V CA 2.094 64.371 62.300 -0.038 0.000 1.036 34 V CB -0.586 31.230 31.823 -0.010 0.000 0.664 34 V HN 0.439 nan 8.190 nan 0.000 0.453 35 D N -0.065 120.308 120.400 -0.046 0.000 2.117 35 D HA -0.121 4.519 4.640 -0.000 0.000 0.198 35 D C 1.943 178.178 176.300 -0.108 0.000 0.982 35 D CA 0.980 54.978 54.000 -0.003 0.000 0.828 35 D CB -0.283 40.575 40.800 0.096 0.000 0.967 35 D HN 0.313 nan 8.370 nan 0.000 0.464 36 L N 1.015 122.099 121.223 -0.233 0.000 2.046 36 L HA -0.067 4.273 4.340 -0.000 0.000 0.208 36 L C 2.092 178.826 176.870 -0.228 0.000 1.077 36 L CA 1.700 56.371 54.840 -0.283 0.000 0.747 36 L CB -0.845 40.969 42.059 -0.408 0.000 0.896 36 L HN -0.026 nan 8.230 nan 0.000 0.432 37 A N -0.484 122.204 122.820 -0.221 0.000 1.908 37 A HA -0.138 4.182 4.320 -0.000 0.000 0.218 37 A C 2.460 179.796 177.584 -0.414 0.000 1.181 37 A CA 1.932 53.773 52.037 -0.326 0.000 0.627 37 A CB -1.180 17.628 19.000 -0.320 0.000 0.818 37 A HN 0.581 nan 8.150 nan 0.000 0.445 38 A N -0.608 122.108 122.820 -0.172 0.000 1.902 38 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 38 A C 1.986 179.518 177.584 -0.087 0.000 1.181 38 A CA 1.683 53.703 52.037 -0.029 0.000 0.623 38 A CB -0.400 18.656 19.000 0.093 0.000 0.818 38 A HN 0.466 nan 8.150 nan 0.000 0.443 39 E N -0.039 120.116 120.200 -0.075 0.000 2.072 39 E HA -0.123 4.227 4.350 -0.000 0.000 0.191 39 E C 2.023 178.637 176.600 0.024 0.000 0.985 39 E CA 1.056 57.459 56.400 0.004 0.000 0.801 39 E CB -0.378 29.322 29.700 -0.001 0.000 0.750 39 E HN 0.729 nan 8.360 nan 0.000 0.452 40 I N 1.075 121.576 120.570 -0.115 0.000 2.179 40 I HA -0.253 3.917 4.170 -0.000 0.000 0.242 40 I C 2.514 178.431 176.117 -0.333 0.000 1.088 40 I CA 1.092 62.313 61.300 -0.132 0.000 1.357 40 I CB -0.367 37.565 38.000 -0.114 0.000 1.051 40 I HN -0.007 nan 8.210 nan 0.000 0.409 41 A N 0.760 123.204 122.820 -0.625 0.000 1.933 41 A HA -0.268 4.052 4.320 -0.000 0.000 0.218 41 A C 2.400 179.595 177.584 -0.649 0.000 1.175 41 A CA 1.972 53.278 52.037 -1.219 0.000 0.628 41 A CB -0.542 17.935 19.000 -0.872 0.000 0.814 41 A HN 0.383 nan 8.150 nan 0.000 0.444 42 K N -1.156 119.049 120.400 -0.324 0.000 2.026 42 K HA -0.226 4.094 4.320 -0.000 0.000 0.208 42 K C 1.836 178.264 176.600 -0.287 0.000 1.048 42 K CA 1.860 57.994 56.287 -0.255 0.000 0.929 42 K CB -0.305 32.059 32.500 -0.228 0.000 0.713 42 K HN 0.632 nan 8.250 nan 0.000 0.439 43 H N -1.109 117.860 119.070 -0.168 0.000 2.462 43 H HA -0.004 4.552 4.556 -0.000 0.000 0.292 43 H C 1.784 177.057 175.328 -0.092 0.000 1.049 43 H CA 1.427 57.412 56.048 -0.105 0.000 1.334 43 H CB 0.140 29.855 29.762 -0.077 0.000 1.404 43 H HN 0.237 nan 8.280 nan 0.000 0.544 44 C N -0.755 118.510 119.300 -0.059 0.000 2.780 44 C HA 0.365 4.825 4.460 -0.000 0.000 0.267 44 C C 1.613 176.612 174.990 0.015 0.000 1.266 44 C CA 0.585 59.612 59.018 0.016 0.000 1.709 44 C CB -0.518 27.307 27.740 0.142 0.000 1.975 44 C HN 0.833 nan 8.230 nan 0.000 0.582 45 G N 1.760 110.489 108.800 -0.118 0.000 2.256 45 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.272 45 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.272 45 G C -0.350 174.591 174.900 0.070 0.000 1.076 45 G CA 0.430 45.505 45.100 -0.042 0.000 0.882 45 G HN 0.750 nan 8.290 nan 0.000 0.497 46 F N -1.598 118.383 119.950 0.053 0.000 2.588 46 F HA 0.881 5.408 4.527 -0.000 0.000 0.314 46 F C -0.160 175.726 175.800 0.144 0.000 1.069 46 F CA -2.483 55.561 58.000 0.074 0.000 0.931 46 F CB 1.231 40.267 39.000 0.059 0.000 1.260 46 F HN 0.029 nan 8.300 nan 0.000 0.465 47 K N 1.643 122.304 120.400 0.434 0.000 2.098 47 K HA 0.542 4.862 4.320 -0.000 0.000 0.261 47 K C -1.553 175.344 176.600 0.496 0.000 0.987 47 K CA -0.723 55.757 56.287 0.321 0.000 0.916 47 K CB 1.533 34.107 32.500 0.123 0.000 1.039 47 K HN 0.815 nan 8.250 nan 0.000 0.455 48 Y N -1.609 118.819 120.300 0.213 0.000 2.625 48 Y HA 0.505 5.055 4.550 -0.000 0.000 0.338 48 Y C -1.354 174.605 175.900 0.098 0.000 1.123 48 Y CA -1.446 56.761 58.100 0.178 0.000 1.046 48 Y CB 1.283 39.919 38.460 0.292 0.000 1.299 48 Y HN 0.375 nan 8.280 nan 0.000 0.464 49 K N 2.789 123.277 120.400 0.145 0.000 2.502 49 K HA 0.551 4.871 4.320 -0.000 0.000 0.254 49 K C -1.802 174.885 176.600 0.145 0.000 0.947 49 K CA -0.567 55.758 56.287 0.062 0.000 0.834 49 K CB 1.148 33.670 32.500 0.036 0.000 1.112 49 K HN 0.896 nan 8.250 nan 0.000 0.427 50 L N 3.887 125.203 121.223 0.156 0.000 2.367 50 L HA 0.289 4.629 4.340 -0.000 0.000 0.275 50 L C 0.320 177.191 176.870 0.002 0.000 1.129 50 L CA -0.156 54.735 54.840 0.085 0.000 0.839 50 L CB 1.122 43.213 42.059 0.054 0.000 1.133 50 L HN 0.783 nan 8.230 nan 0.000 0.453 51 T N 0.609 115.119 114.554 -0.073 0.000 2.900 51 T HA 0.588 4.938 4.350 -0.000 0.000 0.295 51 T C -0.503 174.107 174.700 -0.151 0.000 1.044 51 T CA -0.867 61.191 62.100 -0.071 0.000 0.995 51 T CB 1.882 70.735 68.868 -0.024 0.000 1.072 51 T HN 0.149 nan 8.240 nan 0.000 0.473 52 I N 3.054 123.541 120.570 -0.137 0.000 2.342 52 I HA 0.259 4.429 4.170 -0.000 0.000 0.291 52 I C 1.026 177.087 176.117 -0.093 0.000 1.010 52 I CA -1.253 59.956 61.300 -0.152 0.000 1.308 52 I CB 1.130 39.056 38.000 -0.124 0.000 1.400 52 I HN 0.714 nan 8.210 nan 0.000 0.488 53 V N 7.830 127.680 119.914 -0.107 0.000 2.678 53 V HA -0.032 4.088 4.120 -0.000 0.000 0.304 53 V C 1.665 177.729 176.094 -0.049 0.000 1.086 53 V CA 1.093 63.347 62.300 -0.076 0.000 1.246 53 V CB 0.774 32.537 31.823 -0.100 0.000 0.861 53 V HN 1.047 nan 8.190 nan 0.000 0.491 54 G N 5.235 114.021 108.800 -0.024 0.000 2.476 54 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.218 54 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.218 54 G C 0.911 175.806 174.900 -0.007 0.000 1.164 54 G CA 0.997 46.091 45.100 -0.011 0.000 0.768 54 G HN 1.045 nan 8.290 nan 0.000 0.560 55 D N -0.527 119.872 120.400 -0.002 0.000 2.340 55 D HA 0.223 4.863 4.640 -0.000 0.000 0.220 55 D C 1.734 178.034 176.300 -0.001 0.000 1.039 55 D CA 0.639 54.642 54.000 0.006 0.000 0.866 55 D CB -0.677 40.136 40.800 0.023 0.000 0.913 55 D HN 0.572 nan 8.370 nan 0.000 0.523 56 G N 0.189 108.972 108.800 -0.028 0.000 2.187 56 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.261 56 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.261 56 G C 0.115 174.981 174.900 -0.056 0.000 1.000 56 G CA 0.616 45.686 45.100 -0.051 0.000 0.718 56 G HN 0.509 nan 8.290 nan 0.000 0.519 57 K N -1.622 118.758 120.400 -0.033 0.000 2.166 57 K HA 0.613 4.933 4.320 -0.000 0.000 0.245 57 K C 0.700 177.281 176.600 -0.032 0.000 0.967 57 K CA -1.031 55.272 56.287 0.026 0.000 0.863 57 K CB 1.037 33.592 32.500 0.091 0.000 1.107 57 K HN 0.011 nan 8.250 nan 0.000 0.436 58 Y N 0.415 120.744 120.300 0.049 0.000 2.176 58 Y HA 0.078 4.628 4.550 -0.000 0.000 0.291 58 Y C 1.114 177.066 175.900 0.087 0.000 1.122 58 Y CA 1.123 59.250 58.100 0.046 0.000 1.128 58 Y CB 0.485 38.971 38.460 0.043 0.000 1.005 58 Y HN 0.785 nan 8.280 nan 0.000 0.509 59 G N -0.748 108.232 108.800 0.299 0.000 2.177 59 G HA2 0.493 4.453 3.960 -0.000 0.000 0.202 59 G HA3 0.493 4.453 3.960 -0.000 0.000 0.202 59 G C -1.726 173.407 174.900 0.388 0.000 1.581 59 G CA -0.447 44.847 45.100 0.322 0.000 0.983 59 G HN 0.443 nan 8.290 nan 0.000 0.689 60 A N 2.299 125.319 122.820 0.334 0.000 2.606 60 A HA 0.936 5.256 4.320 -0.000 0.000 0.293 60 A C -0.426 176.999 177.584 -0.264 0.000 1.082 60 A CA -0.800 51.290 52.037 0.090 0.000 0.685 60 A CB 1.834 20.850 19.000 0.026 0.000 1.284 60 A HN 1.081 nan 8.150 nan 0.000 0.408 61 R N 1.385 121.414 120.500 -0.786 0.000 2.294 61 R HA 0.261 4.601 4.340 -0.000 0.000 0.319 61 R C -1.008 175.017 176.300 -0.457 0.000 0.984 61 R CA -0.492 55.011 56.100 -0.995 0.000 0.861 61 R CB 0.819 30.154 30.300 -1.608 0.000 1.104 61 R HN 0.862 nan 8.270 nan 0.000 0.451 62 D N 3.409 123.631 120.400 -0.296 0.000 2.417 62 D HA -0.013 4.627 4.640 -0.000 0.000 0.250 62 D C 0.748 176.953 176.300 -0.160 0.000 1.166 62 D CA 0.235 54.135 54.000 -0.166 0.000 0.881 62 D CB 1.420 42.159 40.800 -0.101 0.000 1.164 62 D HN 0.721 nan 8.370 nan 0.000 0.467 63 A N 4.367 127.115 122.820 -0.120 0.000 2.076 63 A HA -0.181 4.139 4.320 -0.000 0.000 0.220 63 A C 1.525 179.070 177.584 -0.065 0.000 1.160 63 A CA 1.279 53.262 52.037 -0.091 0.000 0.653 63 A CB 0.110 19.074 19.000 -0.060 0.000 0.801 63 A HN 0.619 nan 8.150 nan 0.000 0.455 64 D N -1.659 118.707 120.400 -0.056 0.000 2.394 64 D HA -0.031 4.609 4.640 -0.000 0.000 0.226 64 D C 2.138 178.417 176.300 -0.035 0.000 0.990 64 D CA 1.774 55.751 54.000 -0.038 0.000 0.902 64 D CB -0.321 40.462 40.800 -0.028 0.000 1.038 64 D HN 0.589 nan 8.370 nan 0.000 0.499 65 T N -1.556 112.972 114.554 -0.043 0.000 3.051 65 T HA 0.086 4.436 4.350 -0.000 0.000 0.255 65 T C 1.210 175.891 174.700 -0.031 0.000 1.085 65 T CA 0.540 62.620 62.100 -0.032 0.000 1.109 65 T CB 0.536 69.385 68.868 -0.032 0.000 0.921 65 T HN -0.058 nan 8.240 nan 0.000 0.488 66 K N -0.013 120.345 120.400 -0.070 0.000 3.341 66 K HA -0.109 4.211 4.320 -0.000 0.000 0.305 66 K C -0.577 175.977 176.600 -0.076 0.000 1.270 66 K CA 0.407 56.635 56.287 -0.098 0.000 0.897 66 K CB -2.132 30.350 32.500 -0.029 0.000 1.264 66 K HN 0.658 nan 8.250 nan 0.000 0.468 67 I N 0.941 121.488 120.570 -0.039 0.000 2.428 67 I HA 0.160 4.329 4.170 -0.000 0.000 0.289 67 I C 0.407 176.564 176.117 0.067 0.000 1.019 67 I CA -0.494 60.867 61.300 0.103 0.000 1.351 67 I CB 0.529 38.557 38.000 0.047 0.000 1.412 67 I HN 0.053 nan 8.210 nan 0.000 0.513 68 W N 6.161 127.623 121.300 0.269 0.000 2.316 68 W HA 0.207 4.867 4.660 -0.000 0.000 0.311 68 W C 0.434 177.074 176.519 0.202 0.000 1.217 68 W CA -0.154 57.295 57.345 0.174 0.000 1.199 68 W CB 0.626 30.124 29.460 0.063 0.000 1.202 68 W HN 0.520 nan 8.180 nan 0.000 0.528 69 N N 1.653 120.555 118.700 0.337 0.000 2.725 69 N HA 0.787 5.527 4.740 -0.000 0.000 0.312 69 N C 0.614 176.256 175.510 0.221 0.000 1.295 69 N CA 0.050 53.237 53.050 0.229 0.000 0.914 69 N CB -0.122 38.442 38.487 0.128 0.000 1.177 69 N HN 0.678 nan 8.380 nan 0.000 0.601 70 G N -0.778 108.104 108.800 0.137 0.000 2.641 70 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.254 70 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.254 70 G C 0.638 175.574 174.900 0.059 0.000 1.315 70 G CA 0.543 45.697 45.100 0.090 0.000 0.907 70 G HN 0.672 nan 8.290 nan 0.000 0.572 71 M N -0.623 118.982 119.600 0.008 0.000 2.159 71 M HA -0.094 4.386 4.480 -0.000 0.000 0.263 71 M C 2.793 179.069 176.300 -0.040 0.000 1.063 71 M CA 1.942 57.222 55.300 -0.034 0.000 1.110 71 M CB -0.512 32.045 32.600 -0.072 0.000 1.374 71 M HN 0.380 nan 8.290 nan 0.000 0.411 72 V N 0.276 120.184 119.914 -0.009 0.000 2.287 72 V HA -0.215 3.905 4.120 -0.000 0.000 0.248 72 V C 2.581 178.588 176.094 -0.145 0.000 1.053 72 V CA 2.231 64.453 62.300 -0.130 0.000 1.027 72 V CB -1.669 30.087 31.823 -0.112 0.000 0.646 72 V HN 0.631 nan 8.190 nan 0.000 0.447 73 G N -0.630 108.210 108.800 0.066 0.000 2.418 73 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.217 73 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.217 73 G C 1.452 176.408 174.900 0.094 0.000 1.158 73 G CA 0.829 46.024 45.100 0.158 0.000 0.771 73 G HN 0.576 nan 8.290 nan 0.000 0.545 74 E N -0.031 120.203 120.200 0.056 0.000 2.153 74 E HA -0.049 4.301 4.350 -0.000 0.000 0.194 74 E C 2.537 179.109 176.600 -0.046 0.000 0.988 74 E CA 0.485 56.904 56.400 0.033 0.000 0.811 74 E CB -0.131 29.569 29.700 0.001 0.000 0.746 74 E HN 0.429 nan 8.360 nan 0.000 0.466 75 L N 0.201 121.346 121.223 -0.131 0.000 2.068 75 L HA -0.119 4.221 4.340 -0.000 0.000 0.204 75 L C 2.491 179.211 176.870 -0.250 0.000 1.076 75 L CA 0.500 55.227 54.840 -0.189 0.000 0.753 75 L CB -0.375 41.537 42.059 -0.244 0.000 0.910 75 L HN 0.007 nan 8.230 nan 0.000 0.439 76 V N -0.807 118.875 119.914 -0.388 0.000 2.332 76 V HA -0.301 3.819 4.120 -0.000 0.000 0.248 76 V C 1.775 177.534 176.094 -0.558 0.000 1.055 76 V CA 1.815 63.770 62.300 -0.575 0.000 1.038 76 V CB -0.626 30.668 31.823 -0.881 0.000 0.651 76 V HN 0.377 nan 8.190 nan 0.000 0.450 77 Y N 0.123 120.399 120.300 -0.040 0.000 2.468 77 Y HA 0.467 5.017 4.550 -0.000 0.000 0.268 77 Y C 1.803 177.686 175.900 -0.030 0.000 1.177 77 Y CA -0.012 58.078 58.100 -0.018 0.000 1.265 77 Y CB -0.286 38.178 38.460 0.007 0.000 1.103 77 Y HN 0.298 nan 8.280 nan 0.000 0.522 78 G N 0.420 109.228 108.800 0.012 0.000 2.160 78 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.251 78 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.251 78 G C 1.179 176.083 174.900 0.007 0.000 1.008 78 G CA 0.615 45.712 45.100 -0.005 0.000 0.724 78 G HN 0.470 nan 8.290 nan 0.000 0.514 79 K N -0.303 120.111 120.400 0.023 0.000 2.365 79 K HA 0.485 4.805 4.320 -0.000 0.000 0.197 79 K C 1.175 177.767 176.600 -0.013 0.000 1.042 79 K CA 1.063 57.360 56.287 0.016 0.000 0.987 79 K CB 0.373 32.896 32.500 0.038 0.000 0.779 79 K HN 0.776 nan 8.250 nan 0.000 0.484 80 A N 0.561 123.360 122.820 -0.035 0.000 2.539 80 A HA 0.313 4.633 4.320 -0.000 0.000 0.296 80 A C -0.796 176.738 177.584 -0.084 0.000 1.073 80 A CA -0.786 51.217 52.037 -0.056 0.000 0.700 80 A CB 1.291 20.254 19.000 -0.061 0.000 1.296 80 A HN -0.040 nan 8.150 nan 0.000 0.405 81 D N 0.018 120.358 120.400 -0.100 0.000 2.366 81 D HA 0.219 4.859 4.640 -0.000 0.000 0.205 81 D C 0.054 176.260 176.300 -0.157 0.000 1.022 81 D CA 1.082 55.003 54.000 -0.133 0.000 0.868 81 D CB 0.825 41.530 40.800 -0.157 0.000 0.953 81 D HN 0.477 nan 8.370 nan 0.000 0.514 82 I N -0.292 120.193 120.570 -0.143 0.000 2.828 82 I HA 0.416 4.586 4.170 -0.000 0.000 0.295 82 I C -2.072 173.980 176.117 -0.108 0.000 1.459 82 I CA -0.800 60.417 61.300 -0.138 0.000 1.015 82 I CB 2.105 40.009 38.000 -0.160 0.000 1.345 82 I HN -0.206 nan 8.210 nan 0.000 0.449 83 A N 7.722 130.485 122.820 -0.097 0.000 2.304 83 A HA 0.793 5.113 4.320 -0.000 0.000 0.314 83 A C -1.084 176.480 177.584 -0.032 0.000 1.187 83 A CA -0.406 51.587 52.037 -0.073 0.000 0.810 83 A CB 0.704 19.657 19.000 -0.077 0.000 1.183 83 A HN 0.553 nan 8.150 nan 0.000 0.487 84 I N 2.645 123.185 120.570 -0.050 0.000 2.464 84 I HA 0.596 4.766 4.170 -0.000 0.000 0.277 84 I C 0.243 176.334 176.117 -0.044 0.000 1.040 84 I CA 0.108 61.375 61.300 -0.055 0.000 1.153 84 I CB 1.142 39.075 38.000 -0.112 0.000 1.274 84 I HN 0.807 nan 8.210 nan 0.000 0.469 85 A N 7.560 130.398 122.820 0.030 0.000 2.511 85 A HA 0.708 5.028 4.320 -0.000 0.000 0.293 85 A C -2.782 174.766 177.584 -0.060 0.000 1.098 85 A CA -0.875 51.139 52.037 -0.039 0.000 0.643 85 A CB 1.254 20.174 19.000 -0.133 0.000 1.302 85 A HN 0.322 nan 8.150 nan 0.000 0.446 86 P HA 0.278 nan 4.420 nan 0.000 0.226 86 P C -0.774 176.045 177.300 -0.802 0.000 1.783 86 P CA 0.139 62.459 63.100 -1.301 0.000 0.980 86 P CB -0.425 30.202 31.700 -1.789 0.000 1.967 87 L N 1.775 122.863 121.223 -0.226 0.000 2.260 87 L HA 0.309 4.649 4.340 -0.000 0.000 0.289 87 L C 0.083 177.058 176.870 0.175 0.000 1.057 87 L CA 0.166 55.079 54.840 0.122 0.000 0.811 87 L CB 0.628 42.836 42.059 0.248 0.000 1.184 87 L HN -0.063 nan 8.230 nan 0.000 0.429 88 T N 6.461 121.112 114.554 0.160 0.000 2.870 88 T HA 0.313 4.663 4.350 -0.000 0.000 0.300 88 T C 0.546 175.151 174.700 -0.159 0.000 0.989 88 T CA 0.037 62.185 62.100 0.079 0.000 1.139 88 T CB 0.017 68.901 68.868 0.027 0.000 0.920 88 T HN 0.412 nan 8.240 nan 0.000 0.537 89 I N 4.581 124.891 120.570 -0.433 0.000 2.436 89 I HA 0.201 4.371 4.170 -0.000 0.000 0.289 89 I C 1.124 176.999 176.117 -0.405 0.000 1.083 89 I CA -0.070 60.708 61.300 -0.871 0.000 1.372 89 I CB 0.057 37.562 38.000 -0.824 0.000 1.408 89 I HN 0.715 nan 8.210 nan 0.000 0.516 90 T N 2.662 117.066 114.554 -0.251 0.000 2.901 90 T HA 0.334 4.684 4.350 -0.000 0.000 0.293 90 T C 0.505 175.206 174.700 0.002 0.000 1.084 90 T CA -0.894 61.162 62.100 -0.073 0.000 1.008 90 T CB 1.898 70.774 68.868 0.013 0.000 1.170 90 T HN 0.353 nan 8.240 nan 0.000 0.509 91 L N 2.404 123.634 121.223 0.013 0.000 1.989 91 L HA -0.035 4.304 4.340 -0.000 0.000 0.211 91 L C 2.710 179.636 176.870 0.092 0.000 1.071 91 L CA 2.633 57.497 54.840 0.039 0.000 0.749 91 L CB -0.988 41.083 42.059 0.020 0.000 0.890 91 L HN 0.792 nan 8.230 nan 0.000 0.431 92 V N -2.463 117.526 119.914 0.125 0.000 2.490 92 V HA -0.228 3.892 4.120 -0.000 0.000 0.250 92 V C 2.552 178.801 176.094 0.259 0.000 1.061 92 V CA 1.927 64.356 62.300 0.216 0.000 1.064 92 V CB -1.046 30.933 31.823 0.260 0.000 0.670 92 V HN 0.482 nan 8.190 nan 0.000 0.461 93 R N 0.282 120.912 120.500 0.217 0.000 2.093 93 R HA -0.036 4.304 4.340 -0.000 0.000 0.224 93 R C 2.405 178.778 176.300 0.120 0.000 1.101 93 R CA 1.315 57.481 56.100 0.110 0.000 0.979 93 R CB -0.350 30.133 30.300 0.305 0.000 0.877 93 R HN 0.595 nan 8.270 nan 0.000 0.441 94 E N 1.547 121.904 120.200 0.261 0.000 2.160 94 E HA -0.201 4.149 4.350 -0.000 0.000 0.195 94 E C 1.254 177.892 176.600 0.063 0.000 0.991 94 E CA 1.474 58.013 56.400 0.232 0.000 0.810 94 E CB 0.065 29.873 29.700 0.179 0.000 0.742 94 E HN 0.332 nan 8.360 nan 0.000 0.466 95 E N -0.742 119.486 120.200 0.045 0.000 2.268 95 E HA -0.111 4.239 4.350 -0.000 0.000 0.195 95 E C 1.810 178.382 176.600 -0.047 0.000 0.995 95 E CA 1.271 57.683 56.400 0.019 0.000 0.836 95 E CB 0.213 29.952 29.700 0.065 0.000 0.763 95 E HN 0.407 nan 8.360 nan 0.000 0.491 96 V N -1.605 118.219 119.914 -0.151 0.000 3.635 96 V HA 0.266 4.385 4.120 -0.000 0.000 0.266 96 V C 0.740 176.623 176.094 -0.351 0.000 1.316 96 V CA -0.276 61.855 62.300 -0.282 0.000 1.060 96 V CB -0.295 31.217 31.823 -0.519 0.000 0.820 96 V HN 0.121 nan 8.190 nan 0.000 0.447 97 I N -2.722 117.634 120.570 -0.356 0.000 3.174 97 I HA 0.737 4.907 4.170 -0.000 0.000 0.313 97 I C -1.488 174.416 176.117 -0.354 0.000 1.155 97 I CA -0.864 60.193 61.300 -0.405 0.000 0.977 97 I CB 2.076 39.732 38.000 -0.573 0.000 1.248 97 I HN -0.200 nan 8.210 nan 0.000 0.453 98 D N 1.882 122.084 120.400 -0.331 0.000 2.225 98 D HA 0.583 5.222 4.640 -0.000 0.000 0.249 98 D C -1.274 174.845 176.300 -0.302 0.000 1.052 98 D CA 0.371 54.249 54.000 -0.204 0.000 0.909 98 D CB 1.665 42.393 40.800 -0.119 0.000 1.186 98 D HN 0.296 nan 8.370 nan 0.000 0.431 99 F N 0.199 120.133 119.950 -0.027 0.000 2.565 99 F HA 0.250 4.776 4.527 -0.000 0.000 0.313 99 F C 0.837 176.648 175.800 0.018 0.000 1.091 99 F CA -0.849 57.151 58.000 0.000 0.000 0.915 99 F CB 1.571 40.570 39.000 -0.001 0.000 1.208 99 F HN 0.152 nan 8.300 nan 0.000 0.453 100 S N 2.125 117.994 115.700 0.282 0.000 2.634 100 S HA 0.453 4.923 4.470 -0.000 0.000 0.261 100 S C -0.091 174.607 174.600 0.164 0.000 1.271 100 S CA -1.004 57.306 58.200 0.184 0.000 0.985 100 S CB 0.661 63.974 63.200 0.187 0.000 0.968 100 S HN 0.381 nan 8.310 nan 0.000 0.568 101 K N 1.826 122.292 120.400 0.109 0.000 2.336 101 K HA 0.286 4.605 4.320 -0.000 0.000 0.262 101 K C -2.288 174.360 176.600 0.079 0.000 0.992 101 K CA -1.879 54.446 56.287 0.063 0.000 0.927 101 K CB -0.489 32.038 32.500 0.045 0.000 0.956 101 K HN 0.548 nan 8.250 nan 0.000 0.495 102 P HA -0.017 nan 4.420 nan 0.000 0.268 102 P C 0.085 177.412 177.300 0.045 0.000 1.205 102 P CA 0.108 63.177 63.100 -0.052 0.000 0.771 102 P CB 0.187 31.788 31.700 -0.164 0.000 0.858 103 F N 0.782 120.784 119.950 0.087 0.000 2.731 103 F HA 0.522 5.048 4.527 -0.000 0.000 0.298 103 F C 0.540 176.415 175.800 0.125 0.000 1.106 103 F CA -0.450 57.623 58.000 0.121 0.000 1.329 103 F CB 0.252 39.362 39.000 0.182 0.000 1.100 103 F HN 0.126 nan 8.300 nan 0.000 0.592 104 M N 1.367 120.793 119.600 -0.290 0.000 2.414 104 M HA 0.441 4.920 4.480 -0.000 0.000 0.287 104 M C -1.321 174.727 176.300 -0.421 0.000 1.181 104 M CA -0.607 54.550 55.300 -0.237 0.000 0.933 104 M CB 2.067 34.585 32.600 -0.136 0.000 1.732 104 M HN 0.105 nan 8.290 nan 0.000 0.486 105 S N 5.074 120.577 115.700 -0.328 0.000 2.608 105 S HA 0.940 5.409 4.470 -0.000 0.000 0.291 105 S C -0.798 173.561 174.600 -0.402 0.000 1.146 105 S CA -0.685 57.305 58.200 -0.350 0.000 1.043 105 S CB 1.811 64.880 63.200 -0.218 0.000 1.037 105 S HN 0.865 nan 8.310 nan 0.000 0.520 106 L N -2.009 118.970 121.223 -0.407 0.000 2.999 106 L HA 0.997 5.337 4.340 -0.000 0.000 0.274 106 L C -0.567 176.136 176.870 -0.280 0.000 1.044 106 L CA -0.504 54.129 54.840 -0.346 0.000 0.943 106 L CB 0.900 42.669 42.059 -0.484 0.000 1.522 106 L HN 1.089 nan 8.230 nan 0.000 0.400 107 G N 0.214 108.881 108.800 -0.222 0.000 2.720 107 G HA2 0.603 4.563 3.960 -0.000 0.000 0.295 107 G HA3 0.603 4.563 3.960 -0.000 0.000 0.295 107 G C -1.181 173.581 174.900 -0.229 0.000 1.437 107 G CA -0.808 44.153 45.100 -0.232 0.000 0.886 107 G HN 0.684 nan 8.290 nan 0.000 0.509 108 I N 1.601 121.973 120.570 -0.331 0.000 2.710 108 I HA 0.298 4.468 4.170 -0.000 0.000 0.286 108 I C 0.978 176.959 176.117 -0.226 0.000 1.181 108 I CA 0.547 61.652 61.300 -0.325 0.000 1.430 108 I CB 1.031 38.687 38.000 -0.573 0.000 1.367 108 I HN 0.619 nan 8.210 nan 0.000 0.577 109 S N 6.138 121.754 115.700 -0.140 0.000 2.685 109 S HA 0.729 5.199 4.470 -0.000 0.000 0.282 109 S C -0.795 173.771 174.600 -0.057 0.000 1.159 109 S CA -0.978 57.176 58.200 -0.078 0.000 0.833 109 S CB 1.755 64.935 63.200 -0.034 0.000 1.151 109 S HN 0.395 nan 8.310 nan 0.000 0.485 110 I N 1.378 121.932 120.570 -0.025 0.000 2.404 110 I HA 0.437 4.607 4.170 -0.000 0.000 0.293 110 I C -0.447 175.680 176.117 0.017 0.000 0.992 110 I CA -0.536 60.752 61.300 -0.020 0.000 1.149 110 I CB 1.820 39.805 38.000 -0.025 0.000 1.315 110 I HN 0.644 nan 8.210 nan 0.000 0.446 111 M N 8.393 128.019 119.600 0.044 0.000 2.227 111 M HA 0.645 5.125 4.480 -0.000 0.000 0.335 111 M C -1.196 175.156 176.300 0.088 0.000 1.053 111 M CA -0.522 54.836 55.300 0.097 0.000 0.973 111 M CB 1.417 34.126 32.600 0.182 0.000 1.623 111 M HN 0.635 nan 8.290 nan 0.000 0.434 112 I N 0.819 121.433 120.570 0.072 0.000 3.002 112 I HA 0.598 4.768 4.170 -0.000 0.000 0.310 112 I C -1.111 175.049 176.117 0.072 0.000 1.087 112 I CA -1.152 60.186 61.300 0.063 0.000 1.017 112 I CB 1.999 40.020 38.000 0.035 0.000 1.226 112 I HN 0.687 nan 8.210 nan 0.000 0.443 113 K N 2.856 123.300 120.400 0.072 0.000 2.298 113 K HA 0.270 4.590 4.320 -0.000 0.000 0.280 113 K C -0.369 176.260 176.600 0.048 0.000 1.032 113 K CA -0.444 55.881 56.287 0.064 0.000 0.958 113 K CB 0.785 33.325 32.500 0.067 0.000 0.978 113 K HN 0.575 nan 8.250 nan 0.000 0.472 114 K N 1.858 122.283 120.400 0.041 0.000 2.530 114 K HA -0.084 4.235 4.320 -0.000 0.000 0.280 114 K C 0.798 177.415 176.600 0.028 0.000 1.004 114 K CA 1.287 57.593 56.287 0.033 0.000 1.071 114 K CB 0.212 32.730 32.500 0.029 0.000 0.876 114 K HN 0.980 nan 8.250 nan 0.000 0.487 115 G N 2.166 110.980 108.800 0.024 0.000 2.234 115 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.235 115 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.235 115 G C 0.250 175.161 174.900 0.020 0.000 0.997 115 G CA 0.026 45.138 45.100 0.020 0.000 0.623 115 G HN 0.588 nan 8.290 nan 0.000 0.514 116 T N 4.219 118.787 114.554 0.024 0.000 2.871 116 T HA 0.420 4.770 4.350 -0.000 0.000 0.296 116 T C -1.509 173.199 174.700 0.012 0.000 0.998 116 T CA 0.485 62.598 62.100 0.022 0.000 1.162 116 T CB 1.434 70.318 68.868 0.027 0.000 0.947 116 T HN 0.259 nan 8.240 nan 0.000 0.536 117 P HA 0.282 nan 4.420 nan 0.000 0.230 117 P C -0.915 176.381 177.300 -0.007 0.000 1.791 117 P CA -0.061 63.040 63.100 0.002 0.000 1.020 117 P CB -0.246 31.455 31.700 0.002 0.000 1.977 118 I N 1.457 122.021 120.570 -0.009 0.000 2.607 118 I HA 0.217 4.387 4.170 -0.000 0.000 0.290 118 I C 0.834 176.941 176.117 -0.016 0.000 1.129 118 I CA -0.563 60.724 61.300 -0.022 0.000 1.042 118 I CB 2.479 40.458 38.000 -0.036 0.000 1.242 118 I HN 0.091 nan 8.210 nan 0.000 0.421 119 E N 2.815 123.004 120.200 -0.017 0.000 2.572 119 E HA 0.148 4.498 4.350 -0.000 0.000 0.220 119 E C 0.008 176.603 176.600 -0.007 0.000 0.945 119 E CA 0.045 56.440 56.400 -0.009 0.000 1.070 119 E CB 1.195 30.892 29.700 -0.006 0.000 1.090 119 E HN 0.690 nan 8.360 nan 0.000 0.506 120 S N -1.225 114.466 115.700 -0.015 0.000 2.643 120 S HA 0.585 5.055 4.470 -0.000 0.000 0.270 120 S C 0.653 175.248 174.600 -0.009 0.000 1.166 120 S CA -0.341 57.860 58.200 0.001 0.000 0.815 120 S CB 1.207 64.412 63.200 0.008 0.000 1.139 120 S HN -0.034 nan 8.310 nan 0.000 0.472 121 A N 0.669 123.521 122.820 0.053 0.000 1.902 121 A HA -0.032 4.288 4.320 -0.000 0.000 0.217 121 A C 1.947 179.543 177.584 0.019 0.000 1.181 121 A CA 1.983 54.072 52.037 0.087 0.000 0.623 121 A CB -1.272 17.957 19.000 0.382 0.000 0.818 121 A HN 0.989 nan 8.150 nan 0.000 0.443 122 E N -0.135 120.072 120.200 0.012 0.000 2.110 122 E HA -0.245 4.105 4.350 -0.000 0.000 0.193 122 E C 1.268 177.841 176.600 -0.046 0.000 0.988 122 E CA 1.412 57.795 56.400 -0.028 0.000 0.804 122 E CB -0.132 29.543 29.700 -0.042 0.000 0.745 122 E HN 0.522 nan 8.360 nan 0.000 0.458 123 D N 0.428 120.798 120.400 -0.050 0.000 2.123 123 D HA -0.175 4.465 4.640 -0.000 0.000 0.196 123 D C 2.050 178.293 176.300 -0.095 0.000 0.992 123 D CA 0.922 54.887 54.000 -0.058 0.000 0.833 123 D CB -0.212 40.558 40.800 -0.049 0.000 0.954 123 D HN 0.273 nan 8.370 nan 0.000 0.455 124 L N 0.870 121.990 121.223 -0.172 0.000 2.046 124 L HA -0.173 4.166 4.340 -0.000 0.000 0.208 124 L C 2.549 179.275 176.870 -0.240 0.000 1.077 124 L CA 1.411 56.055 54.840 -0.327 0.000 0.747 124 L CB -0.540 41.072 42.059 -0.745 0.000 0.896 124 L HN 0.086 nan 8.230 nan 0.000 0.432 125 S N 0.526 116.133 115.700 -0.155 0.000 2.419 125 S HA -0.210 4.260 4.470 -0.000 0.000 0.233 125 S C 1.652 176.248 174.600 -0.006 0.000 1.016 125 S CA 1.158 59.352 58.200 -0.009 0.000 0.974 125 S CB -0.387 62.838 63.200 0.041 0.000 0.786 125 S HN 0.602 nan 8.310 nan 0.000 0.492 126 K N 0.748 121.131 120.400 -0.030 0.000 2.446 126 K HA 0.226 4.546 4.320 -0.000 0.000 0.203 126 K C 0.106 176.689 176.600 -0.028 0.000 1.027 126 K CA -0.519 55.754 56.287 -0.023 0.000 1.166 126 K CB -0.021 32.466 32.500 -0.022 0.000 0.869 126 K HN 0.580 nan 8.250 nan 0.000 0.504 127 Q N -0.786 118.992 119.800 -0.037 0.000 2.553 127 Q HA 0.324 4.664 4.340 -0.000 0.000 0.293 127 Q C 0.109 176.073 176.000 -0.061 0.000 1.038 127 Q CA -0.789 54.992 55.803 -0.036 0.000 0.777 127 Q CB 1.456 30.179 28.738 -0.026 0.000 1.487 127 Q HN 0.048 nan 8.270 nan 0.000 0.426 128 T N -4.326 110.193 114.554 -0.058 0.000 2.986 128 T HA 0.153 4.503 4.350 -0.000 0.000 0.264 128 T C 1.080 175.754 174.700 -0.043 0.000 0.964 128 T CA 0.484 62.529 62.100 -0.093 0.000 0.895 128 T CB 0.068 68.890 68.868 -0.077 0.000 1.163 128 T HN 0.563 nan 8.240 nan 0.000 0.517 129 E N 1.808 122.001 120.200 -0.012 0.000 2.118 129 E HA 0.041 4.391 4.350 -0.000 0.000 0.195 129 E C 0.191 176.811 176.600 0.033 0.000 0.992 129 E CA 0.885 57.291 56.400 0.011 0.000 0.804 129 E CB -0.349 29.358 29.700 0.012 0.000 0.741 129 E HN 0.696 nan 8.360 nan 0.000 0.458 130 I N 1.314 121.909 120.570 0.042 0.000 2.312 130 I HA 0.334 4.504 4.170 -0.000 0.000 0.290 130 I C 0.046 176.242 176.117 0.133 0.000 1.008 130 I CA -0.807 60.544 61.300 0.085 0.000 1.226 130 I CB 1.428 39.469 38.000 0.069 0.000 1.371 130 I HN 0.088 nan 8.210 nan 0.000 0.468 131 A N 6.948 129.861 122.820 0.155 0.000 2.287 131 A HA 0.769 5.089 4.320 -0.000 0.000 0.273 131 A C -0.964 176.690 177.584 0.117 0.000 1.091 131 A CA -0.070 52.060 52.037 0.154 0.000 0.817 131 A CB 0.562 19.712 19.000 0.250 0.000 1.069 131 A HN 0.713 nan 8.150 nan 0.000 0.492 132 Y N -2.627 117.681 120.300 0.014 0.000 2.592 132 Y HA 0.719 5.269 4.550 -0.000 0.000 0.334 132 Y C -0.082 175.733 175.900 -0.142 0.000 1.136 132 Y CA -0.567 57.350 58.100 -0.306 0.000 1.042 132 Y CB 0.645 38.979 38.460 -0.211 0.000 1.325 132 Y HN 1.149 nan 8.280 nan 0.000 0.457 133 G N 0.025 108.805 108.800 -0.033 0.000 2.682 133 G HA2 0.662 4.622 3.960 -0.000 0.000 0.303 133 G HA3 0.662 4.622 3.960 -0.000 0.000 0.303 133 G C -1.285 173.728 174.900 0.188 0.000 1.341 133 G CA -0.414 44.673 45.100 -0.022 0.000 0.784 133 G HN 1.197 nan 8.290 nan 0.000 0.497 134 T N -2.541 112.221 114.554 0.347 0.000 2.831 134 T HA 0.666 5.016 4.350 -0.000 0.000 0.287 134 T C -0.515 174.550 174.700 0.609 0.000 1.070 134 T CA -0.663 61.661 62.100 0.374 0.000 1.010 134 T CB 1.501 70.592 68.868 0.372 0.000 1.264 134 T HN 0.861 nan 8.240 nan 0.000 0.532 135 L N 1.454 122.935 121.223 0.431 0.000 2.483 135 L HA 0.284 4.623 4.340 -0.000 0.000 0.276 135 L C 1.139 178.201 176.870 0.321 0.000 1.213 135 L CA 0.443 55.522 54.840 0.398 0.000 0.843 135 L CB 0.177 42.393 42.059 0.262 0.000 1.107 135 L HN 0.868 nan 8.230 nan 0.000 0.487 136 D N 0.591 121.141 120.400 0.249 0.000 2.378 136 D HA 0.028 4.668 4.640 -0.000 0.000 0.227 136 D C -0.246 176.039 176.300 -0.025 0.000 1.012 136 D CA 0.962 54.995 54.000 0.055 0.000 0.905 136 D CB 0.149 40.993 40.800 0.074 0.000 0.895 136 D HN 0.590 nan 8.370 nan 0.000 0.532 137 S N -2.575 113.163 115.700 0.062 0.000 2.567 137 S HA 0.724 5.194 4.470 -0.000 0.000 0.270 137 S C -0.058 174.593 174.600 0.086 0.000 1.152 137 S CA -0.235 57.998 58.200 0.054 0.000 0.835 137 S CB 1.752 64.996 63.200 0.073 0.000 1.115 137 S HN 0.350 nan 8.310 nan 0.000 0.459 138 G N 1.084 109.927 108.800 0.072 0.000 2.384 138 G HA2 0.198 4.158 3.960 -0.000 0.000 0.668 138 G HA3 0.198 4.158 3.960 -0.000 0.000 0.668 138 G C 0.547 175.462 174.900 0.025 0.000 1.280 138 G CA 0.450 45.582 45.100 0.054 0.000 0.992 138 G HN 2.039 nan 8.290 nan 0.000 0.512 139 S N -1.481 114.215 115.700 -0.006 0.000 2.419 139 S HA -0.073 4.397 4.470 -0.000 0.000 0.233 139 S C 2.130 176.732 174.600 0.004 0.000 1.016 139 S CA 2.588 60.785 58.200 -0.005 0.000 0.974 139 S CB -0.416 62.765 63.200 -0.031 0.000 0.786 139 S HN 1.055 nan 8.310 nan 0.000 0.492 140 T N 1.967 116.522 114.554 0.002 0.000 2.812 140 T HA 0.043 4.393 4.350 -0.000 0.000 0.264 140 T C 1.752 176.596 174.700 0.240 0.000 1.042 140 T CA 1.354 63.492 62.100 0.065 0.000 1.140 140 T CB -0.249 68.644 68.868 0.041 0.000 0.870 140 T HN 0.506 nan 8.240 nan 0.000 0.445 141 K N 0.845 121.360 120.400 0.192 0.000 2.057 141 K HA -0.128 4.192 4.320 -0.000 0.000 0.207 141 K C 2.285 178.880 176.600 -0.008 0.000 1.049 141 K CA 1.139 57.550 56.287 0.207 0.000 0.931 141 K CB 0.052 32.615 32.500 0.105 0.000 0.714 141 K HN 0.171 nan 8.250 nan 0.000 0.440 142 E N 0.074 120.247 120.200 -0.045 0.000 2.110 142 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 142 E C 1.773 178.268 176.600 -0.174 0.000 0.988 142 E CA 0.921 57.234 56.400 -0.145 0.000 0.804 142 E CB -0.288 29.370 29.700 -0.071 0.000 0.745 142 E HN 0.355 nan 8.360 nan 0.000 0.458 143 F N 0.725 120.529 119.950 -0.243 0.000 2.095 143 F HA -0.247 4.280 4.527 -0.000 0.000 0.298 143 F C 1.999 177.517 175.800 -0.470 0.000 1.104 143 F CA 1.435 59.212 58.000 -0.372 0.000 1.232 143 F CB -0.331 38.378 39.000 -0.485 0.000 0.987 143 F HN -0.107 nan 8.300 nan 0.000 0.475 144 F N 0.411 120.298 119.950 -0.105 0.000 2.206 144 F HA -0.019 4.508 4.527 0.000 0.000 0.298 144 F C 2.686 178.123 175.800 -0.605 0.000 1.090 144 F CA 1.550 59.456 58.000 -0.157 0.000 1.323 144 F CB -0.842 38.297 39.000 0.231 0.000 1.028 144 F HN -0.138 nan 8.300 nan 0.000 0.492 145 R N 1.152 121.056 120.500 -0.993 0.000 2.127 145 R HA -0.193 4.147 4.340 -0.000 0.000 0.238 145 R C 2.231 178.157 176.300 -0.623 0.000 1.134 145 R CA 1.896 57.121 56.100 -1.457 0.000 0.975 145 R CB -0.135 29.485 30.300 -1.134 0.000 0.865 145 R HN 0.366 nan 8.270 nan 0.000 0.447 146 R N -0.707 119.524 120.500 -0.447 0.000 2.265 146 R HA 0.167 4.507 4.340 -0.000 0.000 0.194 146 R C 0.680 176.818 176.300 -0.269 0.000 0.931 146 R CA 0.229 56.153 56.100 -0.295 0.000 1.032 146 R CB -0.051 30.093 30.300 -0.261 0.000 0.980 146 R HN -0.100 nan 8.270 nan 0.000 0.497 147 S N 0.854 116.338 115.700 -0.359 0.000 2.558 147 S HA 0.013 4.483 4.470 -0.000 0.000 0.293 147 S C 0.363 174.914 174.600 -0.081 0.000 1.292 147 S CA -0.106 57.927 58.200 -0.279 0.000 1.063 147 S CB 0.626 63.652 63.200 -0.290 0.000 0.831 147 S HN 0.485 nan 8.310 nan 0.000 0.499 148 K N 3.387 123.750 120.400 -0.062 0.000 2.358 148 K HA 0.281 4.601 4.320 -0.000 0.000 0.200 148 K C -0.103 176.494 176.600 -0.005 0.000 1.030 148 K CA 0.021 56.296 56.287 -0.019 0.000 1.097 148 K CB 0.240 32.721 32.500 -0.031 0.000 0.862 148 K HN 0.591 nan 8.250 nan 0.000 0.534 149 I N 1.567 122.139 120.570 0.003 0.000 2.471 149 I HA -0.027 4.143 4.170 -0.000 0.000 0.286 149 I C 1.588 177.671 176.117 -0.056 0.000 1.079 149 I CA -0.308 60.956 61.300 -0.059 0.000 1.398 149 I CB 1.370 39.282 38.000 -0.147 0.000 1.403 149 I HN 0.127 nan 8.210 nan 0.000 0.530 150 A N 6.468 129.249 122.820 -0.065 0.000 1.884 150 A HA -0.178 4.142 4.320 -0.000 0.000 0.219 150 A C 2.179 179.755 177.584 -0.014 0.000 1.197 150 A CA 2.118 54.141 52.037 -0.024 0.000 0.637 150 A CB -0.747 18.233 19.000 -0.034 0.000 0.827 150 A HN 0.627 nan 8.150 nan 0.000 0.450 151 V N -1.055 118.778 119.914 -0.134 0.000 2.287 151 V HA -0.255 3.865 4.120 -0.000 0.000 0.248 151 V C 2.377 178.546 176.094 0.125 0.000 1.053 151 V CA 2.243 64.483 62.300 -0.100 0.000 1.027 151 V CB -1.005 30.645 31.823 -0.289 0.000 0.646 151 V HN 0.564 nan 8.190 nan 0.000 0.447 152 F N 0.682 120.759 119.950 0.212 0.000 2.234 152 F HA -0.084 4.443 4.527 -0.000 0.000 0.299 152 F C 2.218 178.254 175.800 0.393 0.000 1.087 152 F CA 1.284 59.498 58.000 0.358 0.000 1.340 152 F CB -1.104 37.996 39.000 0.167 0.000 1.031 152 F HN 0.326 nan 8.300 nan 0.000 0.500 153 D N 0.286 120.926 120.400 0.399 0.000 2.117 153 D HA -0.196 4.443 4.640 -0.000 0.000 0.198 153 D C 2.248 178.768 176.300 0.367 0.000 0.982 153 D CA 1.347 55.560 54.000 0.355 0.000 0.828 153 D CB -0.073 40.852 40.800 0.208 0.000 0.967 153 D HN 0.162 nan 8.370 nan 0.000 0.464 154 K N -0.519 120.051 120.400 0.284 0.000 2.057 154 K HA -0.151 4.169 4.320 -0.000 0.000 0.207 154 K C 2.163 178.961 176.600 0.331 0.000 1.049 154 K CA 1.218 57.650 56.287 0.242 0.000 0.931 154 K CB -0.073 32.527 32.500 0.166 0.000 0.714 154 K HN 0.227 nan 8.250 nan 0.000 0.440 155 M N -0.466 119.397 119.600 0.439 0.000 2.117 155 M HA -0.192 4.288 4.480 -0.000 0.000 0.262 155 M C 2.080 178.675 176.300 0.492 0.000 1.065 155 M CA 1.540 57.168 55.300 0.546 0.000 1.114 155 M CB -0.444 32.498 32.600 0.570 0.000 1.361 155 M HN 0.419 nan 8.290 nan 0.000 0.408 156 W N 1.662 123.164 121.300 0.338 0.000 2.355 156 W HA -0.219 4.441 4.660 -0.000 0.000 0.309 156 W C 2.220 178.845 176.519 0.176 0.000 1.206 156 W CA 2.108 59.611 57.345 0.263 0.000 1.284 156 W CB -0.362 29.282 29.460 0.306 0.000 1.145 156 W HN 0.351 nan 8.180 nan 0.000 0.502 157 T N -1.815 112.754 114.554 0.025 0.000 2.881 157 T HA -0.321 4.028 4.350 -0.000 0.000 0.270 157 T C 1.528 176.138 174.700 -0.150 0.000 1.068 157 T CA 1.530 63.543 62.100 -0.145 0.000 1.131 157 T CB -1.169 67.718 68.868 0.032 0.000 0.871 157 T HN 0.391 nan 8.240 nan 0.000 0.479 158 Y N 1.899 122.123 120.300 -0.128 0.000 2.153 158 Y HA 0.159 4.708 4.550 -0.000 0.000 0.289 158 Y C 2.408 178.134 175.900 -0.291 0.000 1.127 158 Y CA 0.853 58.853 58.100 -0.168 0.000 1.131 158 Y CB -0.499 37.888 38.460 -0.122 0.000 0.995 158 Y HN 0.071 nan 8.280 nan 0.000 0.505 159 M N 0.908 120.029 119.600 -0.799 0.000 2.108 159 M HA -0.219 4.261 4.480 -0.000 0.000 0.261 159 M C 2.307 178.178 176.300 -0.716 0.000 1.066 159 M CA 2.410 57.127 55.300 -0.972 0.000 1.107 159 M CB -0.481 31.805 32.600 -0.524 0.000 1.356 159 M HN 0.388 nan 8.290 nan 0.000 0.406 160 R N -0.689 119.392 120.500 -0.699 0.000 2.237 160 R HA 0.005 4.345 4.340 -0.000 0.000 0.219 160 R C 1.129 177.235 176.300 -0.323 0.000 1.080 160 R CA 1.497 57.272 56.100 -0.542 0.000 0.995 160 R CB -0.289 29.392 30.300 -1.031 0.000 0.875 160 R HN 0.123 nan 8.270 nan 0.000 0.462 161 S N -0.100 115.380 115.700 -0.367 0.000 2.559 161 S HA 0.344 4.814 4.470 -0.000 0.000 0.226 161 S C 0.359 174.808 174.600 -0.252 0.000 1.000 161 S CA -0.123 57.932 58.200 -0.241 0.000 0.948 161 S CB 1.052 64.144 63.200 -0.180 0.000 0.870 161 S HN 0.505 nan 8.310 nan 0.000 0.497 162 A N 2.186 124.753 122.820 -0.421 0.000 2.462 162 A HA 0.471 4.791 4.320 -0.000 0.000 0.243 162 A C 0.149 177.597 177.584 -0.227 0.000 1.076 162 A CA 0.280 52.079 52.037 -0.395 0.000 0.773 162 A CB 0.282 18.833 19.000 -0.750 0.000 1.010 162 A HN 0.175 nan 8.150 nan 0.000 0.493 163 E N 1.672 121.790 120.200 -0.137 0.000 2.290 163 E HA 0.442 4.792 4.350 -0.000 0.000 0.274 163 E C -2.459 174.107 176.600 -0.057 0.000 0.889 163 E CA -1.310 55.039 56.400 -0.084 0.000 0.760 163 E CB 1.219 30.884 29.700 -0.058 0.000 1.206 163 E HN 0.605 nan 8.360 nan 0.000 0.419 164 P HA 0.068 nan 4.420 nan 0.000 0.271 164 P C -0.189 177.062 177.300 -0.082 0.000 1.233 164 P CA -0.303 62.764 63.100 -0.055 0.000 0.789 164 P CB 0.501 32.172 31.700 -0.048 0.000 0.951 165 S N -0.022 115.642 115.700 -0.060 0.000 2.558 165 S HA 0.015 4.485 4.470 -0.000 0.000 0.293 165 S C 1.049 175.575 174.600 -0.123 0.000 1.292 165 S CA -0.200 57.963 58.200 -0.061 0.000 1.063 165 S CB -0.047 63.186 63.200 0.054 0.000 0.831 165 S HN 0.332 nan 8.310 nan 0.000 0.499 166 V N 3.250 122.987 119.914 -0.295 0.000 3.647 166 V HA 0.428 4.548 4.120 -0.000 0.000 0.279 166 V C 0.224 176.203 176.094 -0.192 0.000 1.314 166 V CA -0.142 62.011 62.300 -0.245 0.000 1.125 166 V CB -1.107 30.478 31.823 -0.397 0.000 0.907 166 V HN 0.612 nan 8.190 nan 0.000 0.434 167 F N 1.629 121.630 119.950 0.084 0.000 2.370 167 F HA 0.699 5.226 4.527 -0.001 0.000 0.324 167 F C 0.335 176.200 175.800 0.109 0.000 1.116 167 F CA -0.656 57.429 58.000 0.141 0.000 1.123 167 F CB 1.515 40.579 39.000 0.107 0.000 1.238 167 F HN 0.039 nan 8.300 nan 0.000 0.536 168 V N 0.008 120.137 119.914 0.358 0.000 2.914 168 V HA 0.594 4.714 4.120 -0.000 0.000 0.314 168 V C 0.464 176.674 176.094 0.194 0.000 1.084 168 V CA -1.099 61.312 62.300 0.185 0.000 0.963 168 V CB 2.160 34.020 31.823 0.062 0.000 1.025 168 V HN 0.716 nan 8.190 nan 0.000 0.432 169 R N 1.088 121.662 120.500 0.123 0.000 2.161 169 R HA 0.169 4.509 4.340 -0.000 0.000 0.213 169 R C 0.816 177.197 176.300 0.135 0.000 1.055 169 R CA 1.305 57.476 56.100 0.118 0.000 0.996 169 R CB -0.113 30.233 30.300 0.076 0.000 0.901 169 R HN 1.014 nan 8.270 nan 0.000 0.456 170 T N -4.279 110.348 114.554 0.122 0.000 2.903 170 T HA 0.268 4.618 4.350 -0.000 0.000 0.299 170 T C 0.879 175.666 174.700 0.145 0.000 1.093 170 T CA -0.685 61.498 62.100 0.139 0.000 1.002 170 T CB 2.178 71.099 68.868 0.088 0.000 1.127 170 T HN -0.165 nan 8.240 nan 0.000 0.488 171 T N 1.490 116.171 114.554 0.212 0.000 2.720 171 T HA -0.082 4.268 4.350 -0.000 0.000 0.268 171 T C 2.401 177.163 174.700 0.104 0.000 1.037 171 T CA 1.801 64.052 62.100 0.251 0.000 1.144 171 T CB -0.815 68.236 68.868 0.305 0.000 0.864 171 T HN 0.875 nan 8.240 nan 0.000 0.444 172 A N 1.567 124.441 122.820 0.090 0.000 1.940 172 A HA -0.186 4.134 4.320 -0.000 0.000 0.219 172 A C 2.193 179.765 177.584 -0.020 0.000 1.176 172 A CA 1.763 53.830 52.037 0.050 0.000 0.631 172 A CB -0.545 18.488 19.000 0.055 0.000 0.814 172 A HN 0.605 nan 8.150 nan 0.000 0.446 173 E N -0.878 119.295 120.200 -0.045 0.000 2.150 173 E HA -0.074 4.275 4.350 -0.000 0.000 0.193 173 E C 2.137 178.604 176.600 -0.220 0.000 0.985 173 E CA 0.625 56.967 56.400 -0.097 0.000 0.814 173 E CB -0.309 29.354 29.700 -0.061 0.000 0.752 173 E HN 0.625 nan 8.360 nan 0.000 0.466 174 G N 0.928 109.483 108.800 -0.409 0.000 2.402 174 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.216 174 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.216 174 G C 1.740 176.361 174.900 -0.465 0.000 1.162 174 G CA 0.544 45.099 45.100 -0.909 0.000 0.777 174 G HN 0.104 nan 8.290 nan 0.000 0.539 175 V N 1.590 121.368 119.914 -0.226 0.000 2.343 175 V HA -0.124 3.996 4.120 -0.000 0.000 0.247 175 V C 3.325 179.419 176.094 -0.001 0.000 1.051 175 V CA 1.999 64.299 62.300 0.000 0.000 1.036 175 V CB -0.837 31.027 31.823 0.068 0.000 0.654 175 V HN 0.461 nan 8.190 nan 0.000 0.451 176 A N -0.118 122.678 122.820 -0.040 0.000 1.933 176 A HA -0.256 4.064 4.320 -0.000 0.000 0.218 176 A C 2.395 179.950 177.584 -0.050 0.000 1.175 176 A CA 2.052 54.069 52.037 -0.033 0.000 0.628 176 A CB -0.557 18.418 19.000 -0.042 0.000 0.814 176 A HN 0.490 nan 8.150 nan 0.000 0.444 177 R N -0.484 119.949 120.500 -0.112 0.000 2.081 177 R HA -0.084 4.256 4.340 -0.000 0.000 0.235 177 R C 1.932 178.234 176.300 0.004 0.000 1.131 177 R CA 1.643 57.634 56.100 -0.182 0.000 0.960 177 R CB -0.373 29.619 30.300 -0.513 0.000 0.856 177 R HN 0.309 nan 8.270 nan 0.000 0.436 178 V N 0.911 120.923 119.914 0.163 0.000 2.295 178 V HA -0.249 3.871 4.120 -0.000 0.000 0.246 178 V C 2.351 178.522 176.094 0.129 0.000 1.049 178 V CA 2.022 64.473 62.300 0.251 0.000 1.024 178 V CB -0.506 31.460 31.823 0.238 0.000 0.648 178 V HN 0.379 nan 8.190 nan 0.000 0.447 179 R N 0.662 121.210 120.500 0.079 0.000 2.120 179 R HA -0.171 4.169 4.340 -0.000 0.000 0.234 179 R C 2.161 178.483 176.300 0.037 0.000 1.123 179 R CA 1.675 57.806 56.100 0.051 0.000 0.975 179 R CB -0.241 30.080 30.300 0.035 0.000 0.866 179 R HN 0.687 nan 8.270 nan 0.000 0.446 180 K N -0.908 119.506 120.400 0.023 0.000 2.374 180 K HA 0.198 4.518 4.320 -0.000 0.000 0.196 180 K C 0.867 177.478 176.600 0.017 0.000 1.023 180 K CA 0.414 56.708 56.287 0.011 0.000 1.103 180 K CB 0.722 33.215 32.500 -0.011 0.000 0.848 180 K HN -0.181 nan 8.250 nan 0.000 0.528 181 S N 1.621 117.346 115.700 0.041 0.000 2.605 181 S HA 0.122 4.592 4.470 -0.000 0.000 0.217 181 S C -0.436 174.203 174.600 0.064 0.000 0.958 181 S CA -0.296 57.938 58.200 0.057 0.000 0.919 181 S CB -0.195 63.071 63.200 0.109 0.000 0.780 181 S HN 0.358 nan 8.310 nan 0.000 0.507 182 K N 0.503 120.934 120.400 0.053 0.000 3.035 182 K HA -0.231 4.089 4.320 -0.000 0.000 0.262 182 K C 0.840 177.472 176.600 0.054 0.000 1.024 182 K CA 0.296 56.610 56.287 0.046 0.000 0.748 182 K CB -2.219 30.301 32.500 0.034 0.000 1.247 182 K HN 0.609 nan 8.250 nan 0.000 0.482 183 G N -0.158 108.684 108.800 0.071 0.000 2.176 183 G HA2 -0.310 3.649 3.960 -0.000 0.000 0.253 183 G HA3 -0.310 3.649 3.960 -0.000 0.000 0.253 183 G C 0.539 175.489 174.900 0.083 0.000 0.979 183 G CA 0.496 45.639 45.100 0.070 0.000 0.641 183 G HN 0.221 nan 8.290 nan 0.000 0.530 184 K N -0.715 119.748 120.400 0.106 0.000 2.387 184 K HA 0.332 4.652 4.320 -0.000 0.000 0.198 184 K C -0.214 176.510 176.600 0.207 0.000 1.022 184 K CA -0.184 56.176 56.287 0.121 0.000 1.128 184 K CB 0.241 32.798 32.500 0.095 0.000 0.853 184 K HN 0.592 nan 8.250 nan 0.000 0.523 185 Y N -0.094 120.248 120.300 0.071 0.000 2.433 185 Y HA 0.490 5.040 4.550 0.001 0.000 0.337 185 Y C -1.603 174.373 175.900 0.126 0.000 1.026 185 Y CA -1.297 56.862 58.100 0.098 0.000 1.037 185 Y CB 1.625 40.125 38.460 0.067 0.000 1.245 185 Y HN -0.033 nan 8.280 nan 0.000 0.443 186 A N 4.879 127.448 122.820 -0.418 0.000 2.365 186 A HA 0.651 4.970 4.320 -0.000 0.000 0.318 186 A C -2.457 174.883 177.584 -0.407 0.000 1.091 186 A CA -0.572 51.326 52.037 -0.231 0.000 0.763 186 A CB 0.908 19.840 19.000 -0.113 0.000 1.248 186 A HN 0.680 nan 8.150 nan 0.000 0.442 187 Y N 1.906 122.076 120.300 -0.216 0.000 2.352 187 Y HA 0.618 5.168 4.550 0.001 0.000 0.339 187 Y C -0.946 174.956 175.900 0.003 0.000 0.992 187 Y CA -1.256 56.798 58.100 -0.077 0.000 1.100 187 Y CB 1.408 39.960 38.460 0.152 0.000 1.192 187 Y HN 0.555 nan 8.280 nan 0.000 0.458 188 L N 8.241 129.201 121.223 -0.438 0.000 2.255 188 L HA 0.553 4.893 4.340 -0.000 0.000 0.289 188 L C -0.643 175.870 176.870 -0.594 0.000 1.046 188 L CA -0.416 54.218 54.840 -0.342 0.000 0.816 188 L CB 0.433 42.416 42.059 -0.127 0.000 1.197 188 L HN 0.651 nan 8.230 nan 0.000 0.427 189 L N -0.147 120.843 121.223 -0.388 0.000 2.630 189 L HA 0.635 4.975 4.340 -0.000 0.000 0.258 189 L C -0.836 175.972 176.870 -0.103 0.000 1.072 189 L CA -1.105 53.568 54.840 -0.277 0.000 0.885 189 L CB 1.874 43.802 42.059 -0.219 0.000 1.502 189 L HN 0.321 nan 8.230 nan 0.000 0.406 190 E N 0.615 120.794 120.200 -0.035 0.000 2.392 190 E HA 0.075 4.425 4.350 -0.000 0.000 0.264 190 E C 0.914 177.551 176.600 0.062 0.000 1.024 190 E CA 0.460 56.854 56.400 -0.009 0.000 0.903 190 E CB 1.307 31.030 29.700 0.039 0.000 0.963 190 E HN 0.759 nan 8.360 nan 0.000 0.432 191 S N 1.697 117.407 115.700 0.017 0.000 2.387 191 S HA -0.272 4.198 4.470 -0.000 0.000 0.230 191 S C 1.928 176.633 174.600 0.175 0.000 1.035 191 S CA 1.912 60.149 58.200 0.062 0.000 1.014 191 S CB -0.875 62.322 63.200 -0.004 0.000 0.836 191 S HN 0.725 nan 8.310 nan 0.000 0.466 192 T N 0.630 115.310 114.554 0.209 0.000 2.652 192 T HA -0.084 4.266 4.350 -0.000 0.000 0.267 192 T C 1.754 176.832 174.700 0.630 0.000 1.039 192 T CA 1.665 64.015 62.100 0.416 0.000 1.153 192 T CB -0.621 68.539 68.868 0.487 0.000 0.863 192 T HN 0.308 nan 8.240 nan 0.000 0.428 193 M N 1.877 121.766 119.600 0.482 0.000 2.132 193 M HA 0.098 4.578 4.480 -0.000 0.000 0.263 193 M C 2.314 178.836 176.300 0.370 0.000 1.065 193 M CA 0.978 56.532 55.300 0.423 0.000 1.122 193 M CB -0.970 31.844 32.600 0.356 0.000 1.365 193 M HN 0.203 nan 8.290 nan 0.000 0.411 194 N N 0.791 119.667 118.700 0.294 0.000 2.043 194 N HA -0.206 4.534 4.740 -0.000 0.000 0.193 194 N C 1.553 177.210 175.510 0.245 0.000 1.037 194 N CA 1.888 55.077 53.050 0.231 0.000 0.851 194 N CB -0.174 38.410 38.487 0.161 0.000 1.027 194 N HN 0.639 nan 8.380 nan 0.000 0.422 195 E N -1.299 119.091 120.200 0.316 0.000 2.204 195 E HA -0.236 4.114 4.350 -0.000 0.000 0.195 195 E C 1.929 178.772 176.600 0.406 0.000 0.990 195 E CA 0.891 57.515 56.400 0.372 0.000 0.821 195 E CB -0.688 29.274 29.700 0.437 0.000 0.750 195 E HN 0.576 nan 8.360 nan 0.000 0.477 196 Y N 2.086 122.525 120.300 0.233 0.000 2.153 196 Y HA -0.107 4.443 4.550 -0.000 0.000 0.289 196 Y C 2.144 178.008 175.900 -0.058 0.000 1.127 196 Y CA 1.221 59.226 58.100 -0.159 0.000 1.131 196 Y CB -0.105 38.006 38.460 -0.581 0.000 0.995 196 Y HN -0.082 nan 8.280 nan 0.000 0.505 197 I N 1.126 121.618 120.570 -0.131 0.000 2.361 197 I HA -0.266 3.904 4.170 -0.000 0.000 0.251 197 I C 2.354 178.400 176.117 -0.119 0.000 1.133 197 I CA 1.743 62.926 61.300 -0.195 0.000 1.413 197 I CB -1.333 36.696 38.000 0.048 0.000 1.073 197 I HN 0.455 nan 8.210 nan 0.000 0.424 198 E N 0.609 120.808 120.200 -0.002 0.000 2.265 198 E HA -0.213 4.137 4.350 -0.000 0.000 0.196 198 E C 1.141 177.748 176.600 0.010 0.000 0.996 198 E CA 0.837 57.258 56.400 0.035 0.000 0.832 198 E CB 0.269 30.028 29.700 0.100 0.000 0.756 198 E HN 0.405 nan 8.360 nan 0.000 0.491 199 Q N 0.432 120.209 119.800 -0.040 0.000 2.189 199 Q HA 0.163 4.503 4.340 -0.000 0.000 0.221 199 Q C -0.486 175.435 176.000 -0.132 0.000 0.848 199 Q CA 0.084 55.870 55.803 -0.028 0.000 1.007 199 Q CB 0.769 29.553 28.738 0.077 0.000 1.116 199 Q HN 0.027 nan 8.270 nan 0.000 0.481 200 R N 0.472 120.858 120.500 -0.190 0.000 2.670 200 R HA 0.433 4.773 4.340 -0.000 0.000 0.289 200 R C 0.029 176.273 176.300 -0.093 0.000 0.965 200 R CA -0.687 55.298 56.100 -0.193 0.000 0.899 200 R CB 1.621 31.720 30.300 -0.335 0.000 1.173 200 R HN -0.021 nan 8.270 nan 0.000 0.456 201 K N 2.548 122.914 120.400 -0.058 0.000 2.380 201 K HA 0.074 4.394 4.320 -0.000 0.000 0.267 201 K C -1.362 175.225 176.600 -0.022 0.000 0.990 201 K CA -0.973 55.298 56.287 -0.027 0.000 0.946 201 K CB 0.453 32.945 32.500 -0.013 0.000 0.937 201 K HN 0.317 nan 8.250 nan 0.000 0.491 202 P HA 0.073 nan 4.420 nan 0.000 0.258 202 P C -0.737 176.563 177.300 0.001 0.000 1.403 202 P CA -0.012 63.087 63.100 -0.001 0.000 0.826 202 P CB -0.493 31.210 31.700 0.005 0.000 1.414 203 c N 1.097 119.694 118.600 -0.005 0.000 4.167 203 c HA -0.119 4.450 4.570 -0.000 0.000 0.302 203 c C 1.081 175.180 174.090 0.014 0.000 1.384 203 c CA 0.978 57.309 56.329 0.003 0.000 2.041 203 c CB -3.107 39.406 42.510 0.006 0.000 1.303 203 c HN 0.527 nan 8.230 nan 0.000 0.718 204 D N -0.585 119.825 120.400 0.018 0.000 2.431 204 D HA 0.175 4.815 4.640 -0.000 0.000 0.213 204 D C 0.543 176.865 176.300 0.037 0.000 1.130 204 D CA 0.714 54.730 54.000 0.026 0.000 0.834 204 D CB 0.047 40.862 40.800 0.026 0.000 0.985 204 D HN 0.697 nan 8.370 nan 0.000 0.504 205 T N -2.594 111.984 114.554 0.040 0.000 2.942 205 T HA 0.718 5.067 4.350 -0.000 0.000 0.289 205 T C -0.444 174.289 174.700 0.055 0.000 1.044 205 T CA -0.953 61.180 62.100 0.056 0.000 1.023 205 T CB 2.443 71.354 68.868 0.071 0.000 1.123 205 T HN 0.027 nan 8.240 nan 0.000 0.512 206 M N 1.290 120.926 119.600 0.061 0.000 2.421 206 M HA 0.494 4.974 4.480 -0.000 0.000 0.287 206 M C -1.366 174.971 176.300 0.062 0.000 1.183 206 M CA -0.682 54.652 55.300 0.057 0.000 0.916 206 M CB 2.319 34.946 32.600 0.044 0.000 1.701 206 M HN 0.836 nan 8.290 nan 0.000 0.470 207 K N 3.909 124.348 120.400 0.064 0.000 2.248 207 K HA 0.666 4.986 4.320 -0.000 0.000 0.281 207 K C -1.372 175.251 176.600 0.039 0.000 1.054 207 K CA -0.600 55.723 56.287 0.059 0.000 0.903 207 K CB 0.567 33.111 32.500 0.073 0.000 1.077 207 K HN 0.676 nan 8.250 nan 0.000 0.474 208 V N 1.075 121.005 119.914 0.027 0.000 2.628 208 V HA 0.872 4.992 4.120 -0.000 0.000 0.306 208 V C 0.273 176.373 176.094 0.010 0.000 1.045 208 V CA 0.059 62.369 62.300 0.016 0.000 0.905 208 V CB 0.663 32.493 31.823 0.011 0.000 0.997 208 V HN 1.080 nan 8.190 nan 0.000 0.436 209 G N 2.458 111.263 108.800 0.009 0.000 2.828 209 G HA2 0.310 4.270 3.960 -0.000 0.000 0.463 209 G HA3 0.310 4.270 3.960 -0.000 0.000 0.463 209 G C 0.209 175.112 174.900 0.006 0.000 1.394 209 G CA -0.082 45.024 45.100 0.009 0.000 0.862 209 G HN 1.981 nan 8.290 nan 0.000 0.540 210 G N -0.534 108.269 108.800 0.006 0.000 2.588 210 G HA2 0.530 4.490 3.960 -0.000 0.000 0.281 210 G HA3 0.530 4.490 3.960 -0.000 0.000 0.281 210 G C 0.106 174.995 174.900 -0.019 0.000 1.236 210 G CA -0.147 44.950 45.100 -0.005 0.000 0.969 210 G HN 0.845 nan 8.290 nan 0.000 0.504 211 N N -0.478 118.197 118.700 -0.042 0.000 2.503 211 N HA 0.163 4.903 4.740 -0.000 0.000 0.267 211 N C 1.464 176.915 175.510 -0.099 0.000 1.214 211 N CA -0.476 52.522 53.050 -0.088 0.000 0.959 211 N CB 1.663 40.084 38.487 -0.110 0.000 1.142 211 N HN 0.285 nan 8.380 nan 0.000 0.455 212 L N -0.292 120.812 121.223 -0.198 0.000 2.341 212 L HA 0.013 4.353 4.340 -0.000 0.000 0.214 212 L C 0.200 176.927 176.870 -0.238 0.000 1.115 212 L CA 0.764 55.463 54.840 -0.235 0.000 0.820 212 L CB -0.411 41.293 42.059 -0.592 0.000 0.944 212 L HN 0.616 nan 8.230 nan 0.000 0.452 213 D N -2.473 117.754 120.400 -0.289 0.000 2.759 213 D HA 0.329 4.969 4.640 -0.000 0.000 0.321 213 D C -0.921 175.275 176.300 -0.173 0.000 1.267 213 D CA -0.587 53.297 54.000 -0.193 0.000 0.933 213 D CB 1.420 42.083 40.800 -0.228 0.000 1.431 213 D HN -0.270 nan 8.370 nan 0.000 0.504 214 S N -0.899 114.717 115.700 -0.140 0.000 2.677 214 S HA 0.660 5.130 4.470 -0.000 0.000 0.283 214 S C -0.608 173.897 174.600 -0.158 0.000 1.159 214 S CA -0.953 57.159 58.200 -0.146 0.000 1.001 214 S CB 1.314 64.449 63.200 -0.109 0.000 1.032 214 S HN 0.691 nan 8.310 nan 0.000 0.487 215 K N 1.062 121.337 120.400 -0.208 0.000 2.315 215 K HA 0.868 5.188 4.320 -0.000 0.000 0.264 215 K C -0.483 175.932 176.600 -0.308 0.000 0.928 215 K CA -1.212 54.939 56.287 -0.227 0.000 0.768 215 K CB 0.779 33.150 32.500 -0.215 0.000 1.477 215 K HN 0.636 nan 8.250 nan 0.000 0.363 216 G N -0.456 108.138 108.800 -0.343 0.000 2.684 216 G HA2 0.553 4.513 3.960 -0.000 0.000 0.290 216 G HA3 0.553 4.513 3.960 -0.000 0.000 0.290 216 G C -2.021 172.621 174.900 -0.429 0.000 1.425 216 G CA -0.650 44.178 45.100 -0.453 0.000 0.822 216 G HN 0.284 nan 8.290 nan 0.000 0.482 217 Y N -0.417 119.582 120.300 -0.501 0.000 2.352 217 Y HA 0.715 5.265 4.550 -0.000 0.000 0.326 217 Y C 0.904 176.454 175.900 -0.584 0.000 1.166 217 Y CA -0.843 56.908 58.100 -0.583 0.000 1.182 217 Y CB 2.055 39.993 38.460 -0.870 0.000 1.216 217 Y HN 0.737 nan 8.280 nan 0.000 0.474 218 G N 2.131 110.955 108.800 0.040 0.000 2.619 218 G HA2 0.574 4.534 3.960 -0.000 0.000 0.296 218 G HA3 0.574 4.534 3.960 -0.000 0.000 0.296 218 G C -1.524 173.748 174.900 0.619 0.000 1.334 218 G CA -0.834 44.461 45.100 0.326 0.000 0.934 218 G HN 0.365 nan 8.290 nan 0.000 0.476 219 I N 1.448 122.341 120.570 0.538 0.000 2.416 219 I HA 0.430 4.600 4.170 -0.000 0.000 0.288 219 I C 0.839 177.072 176.117 0.193 0.000 1.051 219 I CA -0.545 60.943 61.300 0.313 0.000 1.375 219 I CB 0.744 38.845 38.000 0.169 0.000 1.407 219 I HN 0.526 nan 8.210 nan 0.000 0.516 220 A N 5.852 128.689 122.820 0.029 0.000 2.325 220 A HA 0.874 5.194 4.320 -0.000 0.000 0.333 220 A C 0.086 177.541 177.584 -0.215 0.000 1.155 220 A CA -0.342 51.545 52.037 -0.250 0.000 0.814 220 A CB 1.121 19.805 19.000 -0.527 0.000 1.206 220 A HN 0.778 nan 8.150 nan 0.000 0.482 221 T N -0.606 113.791 114.554 -0.261 0.000 2.896 221 T HA 0.722 5.072 4.350 -0.000 0.000 0.297 221 T C -3.208 171.349 174.700 -0.238 0.000 1.108 221 T CA -2.003 59.974 62.100 -0.205 0.000 1.004 221 T CB 1.428 70.209 68.868 -0.145 0.000 1.159 221 T HN 0.301 nan 8.240 nan 0.000 0.499 222 P HA 0.197 nan 4.420 nan 0.000 0.269 222 P C -0.358 176.835 177.300 -0.179 0.000 1.209 222 P CA -0.451 62.526 63.100 -0.205 0.000 0.776 222 P CB 0.371 31.973 31.700 -0.163 0.000 0.876 223 K N 2.004 122.294 120.400 -0.184 0.000 2.491 223 K HA 0.157 4.477 4.320 -0.000 0.000 0.279 223 K C 1.238 177.777 176.600 -0.102 0.000 1.026 223 K CA 1.291 57.494 56.287 -0.141 0.000 1.070 223 K CB -0.756 31.663 32.500 -0.135 0.000 0.887 223 K HN 0.791 nan 8.250 nan 0.000 0.481 224 G N 2.087 110.839 108.800 -0.080 0.000 2.176 224 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.253 224 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.253 224 G C 0.141 175.006 174.900 -0.059 0.000 0.979 224 G CA 0.379 45.443 45.100 -0.059 0.000 0.641 224 G HN 0.695 nan 8.290 nan 0.000 0.530 225 S N 0.691 116.346 115.700 -0.076 0.000 2.546 225 S HA 0.388 4.858 4.470 -0.000 0.000 0.290 225 S C 1.942 176.509 174.600 -0.056 0.000 1.290 225 S CA 1.011 59.166 58.200 -0.075 0.000 1.069 225 S CB 0.707 63.848 63.200 -0.099 0.000 0.846 225 S HN 1.605 nan 8.310 nan 0.000 0.495 226 S N 4.638 120.310 115.700 -0.047 0.000 2.547 226 S HA -0.072 4.398 4.470 -0.000 0.000 0.235 226 S C 1.455 176.040 174.600 -0.024 0.000 0.980 226 S CA 0.427 58.609 58.200 -0.030 0.000 0.941 226 S CB -0.285 62.901 63.200 -0.024 0.000 0.763 226 S HN 0.675 nan 8.310 nan 0.000 0.532 227 L N 2.165 123.360 121.223 -0.046 0.000 2.341 227 L HA 0.378 4.717 4.340 -0.000 0.000 0.214 227 L C 2.288 179.151 176.870 -0.011 0.000 1.115 227 L CA 1.136 55.950 54.840 -0.042 0.000 0.820 227 L CB -1.264 40.723 42.059 -0.121 0.000 0.944 227 L HN 0.354 nan 8.230 nan 0.000 0.452 228 G N -0.235 108.551 108.800 -0.023 0.000 2.476 228 G HA2 -0.425 3.535 3.960 -0.000 0.000 0.218 228 G HA3 -0.425 3.535 3.960 -0.000 0.000 0.218 228 G C 1.479 176.391 174.900 0.020 0.000 1.164 228 G CA 1.042 46.139 45.100 -0.006 0.000 0.768 228 G HN 0.506 nan 8.290 nan 0.000 0.560 229 N N 1.208 119.919 118.700 0.018 0.000 2.043 229 N HA -0.053 4.687 4.740 -0.000 0.000 0.193 229 N C 2.416 177.950 175.510 0.040 0.000 1.037 229 N CA 2.186 55.251 53.050 0.026 0.000 0.851 229 N CB -0.536 37.963 38.487 0.021 0.000 1.027 229 N HN 0.261 nan 8.380 nan 0.000 0.422 230 A N -0.060 122.791 122.820 0.051 0.000 1.902 230 A HA -0.076 4.244 4.320 -0.000 0.000 0.217 230 A C 2.472 180.103 177.584 0.077 0.000 1.181 230 A CA 1.705 53.783 52.037 0.069 0.000 0.623 230 A CB -0.954 18.104 19.000 0.096 0.000 0.818 230 A HN 0.214 nan 8.150 nan 0.000 0.443 231 V N 0.799 120.766 119.914 0.088 0.000 2.343 231 V HA -0.265 3.854 4.120 -0.000 0.000 0.247 231 V C 2.438 178.570 176.094 0.064 0.000 1.051 231 V CA 2.354 64.707 62.300 0.090 0.000 1.036 231 V CB -1.083 30.793 31.823 0.089 0.000 0.654 231 V HN 0.785 nan 8.190 nan 0.000 0.451 232 N N 0.267 119.003 118.700 0.060 0.000 2.142 232 N HA -0.125 4.615 4.740 -0.000 0.000 0.186 232 N C 1.680 177.215 175.510 0.041 0.000 1.023 232 N CA 1.518 54.604 53.050 0.060 0.000 0.852 232 N CB -0.276 38.245 38.487 0.055 0.000 0.998 232 N HN 0.439 nan 8.380 nan 0.000 0.424 233 L N -0.291 120.951 121.223 0.031 0.000 2.083 233 L HA -0.075 4.265 4.340 -0.000 0.000 0.209 233 L C 2.435 179.299 176.870 -0.010 0.000 1.083 233 L CA 1.140 55.989 54.840 0.016 0.000 0.752 233 L CB -0.645 41.427 42.059 0.022 0.000 0.899 233 L HN 0.254 nan 8.230 nan 0.000 0.433 234 A N -0.227 122.585 122.820 -0.013 0.000 1.902 234 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 234 A C 2.350 179.875 177.584 -0.098 0.000 1.181 234 A CA 1.630 53.616 52.037 -0.085 0.000 0.623 234 A CB -0.763 18.211 19.000 -0.043 0.000 0.818 234 A HN 0.176 nan 8.150 nan 0.000 0.443 235 V N 0.299 120.201 119.914 -0.019 0.000 2.287 235 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 235 V C 2.581 178.684 176.094 0.015 0.000 1.053 235 V CA 2.037 64.350 62.300 0.022 0.000 1.027 235 V CB -0.785 31.101 31.823 0.105 0.000 0.646 235 V HN 0.575 nan 8.190 nan 0.000 0.447 236 L N -0.213 121.016 121.223 0.010 0.000 2.046 236 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 236 L C 2.584 179.441 176.870 -0.022 0.000 1.077 236 L CA 2.024 56.867 54.840 0.005 0.000 0.747 236 L CB -0.674 41.390 42.059 0.008 0.000 0.896 236 L HN 0.337 nan 8.230 nan 0.000 0.432 237 K N 0.850 121.215 120.400 -0.058 0.000 2.026 237 K HA -0.166 4.154 4.320 -0.000 0.000 0.208 237 K C 2.174 178.709 176.600 -0.108 0.000 1.048 237 K CA 1.233 57.468 56.287 -0.088 0.000 0.929 237 K CB -0.076 32.339 32.500 -0.141 0.000 0.713 237 K HN 0.213 nan 8.250 nan 0.000 0.439 238 L N 1.033 122.167 121.223 -0.148 0.000 2.083 238 L HA -0.202 4.138 4.340 -0.000 0.000 0.209 238 L C 2.350 179.201 176.870 -0.031 0.000 1.083 238 L CA 1.335 56.105 54.840 -0.117 0.000 0.752 238 L CB -0.552 41.432 42.059 -0.125 0.000 0.899 238 L HN 0.355 nan 8.230 nan 0.000 0.433 239 N N 0.284 118.983 118.700 -0.002 0.000 2.171 239 N HA -0.186 4.554 4.740 -0.000 0.000 0.184 239 N C 1.736 177.254 175.510 0.014 0.000 1.021 239 N CA 1.258 54.325 53.050 0.027 0.000 0.854 239 N CB 0.080 38.592 38.487 0.043 0.000 0.994 239 N HN 0.248 nan 8.380 nan 0.000 0.426 240 E N -0.328 119.873 120.200 0.001 0.000 2.204 240 E HA -0.139 4.210 4.350 -0.000 0.000 0.195 240 E C 1.496 178.097 176.600 0.002 0.000 0.990 240 E CA 0.732 57.132 56.400 0.001 0.000 0.821 240 E CB -0.007 29.691 29.700 -0.003 0.000 0.750 240 E HN 0.556 nan 8.360 nan 0.000 0.477 241 Q N -0.920 118.878 119.800 -0.004 0.000 2.451 241 Q HA 0.046 4.386 4.340 -0.000 0.000 0.206 241 Q C 1.060 177.068 176.000 0.014 0.000 0.947 241 Q CA 0.468 56.274 55.803 0.004 0.000 0.937 241 Q CB 0.773 29.510 28.738 -0.000 0.000 1.025 241 Q HN 0.403 nan 8.270 nan 0.000 0.511 242 G N 0.821 109.631 108.800 0.017 0.000 2.176 242 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.253 242 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.253 242 G C 0.585 175.508 174.900 0.037 0.000 0.979 242 G CA 0.274 45.391 45.100 0.028 0.000 0.641 242 G HN 0.382 nan 8.290 nan 0.000 0.530 243 L N 0.439 121.679 121.223 0.028 0.000 2.093 243 L HA 0.137 4.477 4.340 -0.000 0.000 0.208 243 L C 2.756 179.655 176.870 0.048 0.000 1.085 243 L CA 2.376 57.234 54.840 0.030 0.000 0.755 243 L CB -0.735 41.328 42.059 0.007 0.000 0.904 243 L HN 0.488 nan 8.230 nan 0.000 0.435 244 L N -0.453 120.810 121.223 0.067 0.000 2.046 244 L HA -0.223 4.116 4.340 -0.000 0.000 0.208 244 L C 2.300 179.281 176.870 0.185 0.000 1.077 244 L CA 1.271 56.196 54.840 0.141 0.000 0.747 244 L CB -0.729 41.442 42.059 0.186 0.000 0.896 244 L HN 0.241 nan 8.230 nan 0.000 0.432 245 D N 0.185 120.660 120.400 0.124 0.000 2.144 245 D HA -0.186 4.454 4.640 -0.000 0.000 0.200 245 D C 2.104 178.484 176.300 0.133 0.000 0.978 245 D CA 1.098 55.166 54.000 0.114 0.000 0.833 245 D CB 0.029 40.872 40.800 0.073 0.000 0.961 245 D HN 0.265 nan 8.370 nan 0.000 0.470 246 K N 0.687 121.154 120.400 0.112 0.000 2.097 246 K HA -0.059 4.261 4.320 -0.000 0.000 0.205 246 K C 2.241 178.930 176.600 0.148 0.000 1.050 246 K CA 0.585 56.936 56.287 0.105 0.000 0.938 246 K CB -0.056 32.485 32.500 0.068 0.000 0.718 246 K HN 0.074 nan 8.250 nan 0.000 0.442 247 L N 0.835 122.165 121.223 0.178 0.000 2.093 247 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 247 L C 2.663 179.873 176.870 0.567 0.000 1.085 247 L CA 1.303 56.308 54.840 0.276 0.000 0.755 247 L CB -0.361 41.697 42.059 -0.000 0.000 0.904 247 L HN 0.260 nan 8.230 nan 0.000 0.435 248 K N 0.192 120.894 120.400 0.502 0.000 2.057 248 K HA -0.161 4.159 4.320 -0.000 0.000 0.206 248 K C 1.929 178.737 176.600 0.346 0.000 1.050 248 K CA 1.325 57.812 56.287 0.334 0.000 0.935 248 K CB 0.077 32.528 32.500 -0.081 0.000 0.715 248 K HN 0.251 nan 8.250 nan 0.000 0.439 249 N N 1.296 120.167 118.700 0.285 0.000 2.166 249 N HA -0.192 4.548 4.740 -0.000 0.000 0.186 249 N C 1.587 177.235 175.510 0.232 0.000 1.019 249 N CA 1.116 54.354 53.050 0.314 0.000 0.856 249 N CB -0.147 38.484 38.487 0.241 0.000 0.993 249 N HN 0.306 nan 8.380 nan 0.000 0.426 250 K N -0.105 120.382 120.400 0.146 0.000 2.063 250 K HA -0.140 4.180 4.320 -0.000 0.000 0.208 250 K C 1.313 177.787 176.600 -0.210 0.000 1.048 250 K CA 1.291 57.518 56.287 -0.100 0.000 0.928 250 K CB -0.134 32.212 32.500 -0.257 0.000 0.713 250 K HN 0.195 nan 8.250 nan 0.000 0.442 251 W N -1.196 120.267 121.300 0.271 0.000 3.197 251 W HA 0.121 4.780 4.660 -0.000 0.000 0.274 251 W C 1.722 178.276 176.519 0.058 0.000 1.297 251 W CA -0.766 56.678 57.345 0.165 0.000 1.662 251 W CB 0.187 29.735 29.460 0.147 0.000 1.106 251 W HN 0.179 nan 8.180 nan 0.000 0.663 252 W N -2.260 119.028 121.300 -0.019 0.000 2.922 252 W HA -0.000 4.660 4.660 0.000 0.000 0.260 252 W C 1.205 177.445 176.519 -0.465 0.000 1.088 252 W CA 0.699 57.834 57.345 -0.349 0.000 1.694 252 W CB -0.456 28.417 29.460 -0.979 0.000 1.064 252 W HN -0.129 nan 8.180 nan 0.000 0.611 253 Y N -0.062 120.455 120.300 0.361 0.000 2.581 253 Y HA 0.070 4.620 4.550 -0.000 0.000 0.271 253 Y C 1.834 177.800 175.900 0.110 0.000 1.100 253 Y CA -0.136 58.083 58.100 0.198 0.000 1.281 253 Y CB -1.035 37.529 38.460 0.173 0.000 1.237 253 Y HN -0.247 nan 8.280 nan 0.000 0.514 254 D N 1.172 121.691 120.400 0.198 0.000 2.149 254 D HA -0.160 4.480 4.640 -0.000 0.000 0.194 254 D C 0.864 177.196 176.300 0.053 0.000 1.001 254 D CA 1.674 55.729 54.000 0.092 0.000 0.849 254 D CB -0.115 40.693 40.800 0.013 0.000 0.939 254 D HN 0.275 nan 8.370 nan 0.000 0.449 255 K N 0.244 120.665 120.400 0.035 0.000 2.726 255 K HA 0.302 4.622 4.320 -0.000 0.000 0.209 255 K C 0.425 177.048 176.600 0.039 0.000 1.082 255 K CA -0.323 55.976 56.287 0.021 0.000 1.081 255 K CB 1.323 33.815 32.500 -0.014 0.000 0.830 255 K HN -0.021 nan 8.250 nan 0.000 0.470 256 G N 1.134 109.979 108.800 0.075 0.000 2.484 256 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.235 256 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.235 256 G C 0.171 175.093 174.900 0.037 0.000 1.282 256 G CA -0.130 45.012 45.100 0.069 0.000 0.857 256 G HN 0.368 nan 8.290 nan 0.000 0.571 257 E N 0.101 120.305 120.200 0.006 0.000 2.501 257 E HA 0.154 4.504 4.350 -0.000 0.000 0.201 257 E C 0.213 176.817 176.600 0.007 0.000 1.016 257 E CA -0.331 56.070 56.400 0.002 0.000 0.920 257 E CB 0.392 30.083 29.700 -0.016 0.000 1.023 257 E HN 0.365 nan 8.360 nan 0.000 0.474 258 c N 0.000 118.611 118.600 0.019 0.000 2.653 258 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 258 c CA 0.000 56.342 56.329 0.021 0.000 1.963 258 c CB 0.000 42.522 42.510 0.020 0.000 2.134 258 c HN 0.000 nan 8.230 nan 0.000 0.568