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 1wkr_1_A DATA FIRST_RESID 1 DATA SEQUENCE AAGSVPATNQ LVDYVVNVGV GSPATTYSLL VDTGSSNTWL GADKSYVKTS DATA SEQUENCE TSSATSDKVS VTYGSGSFSG TEYTDTVTLG SLTIPKQSIG VASRDSGFDG DATA SEQUENCE VDGILGVGPV DLTVGTLSPH TSTSIPTVTD NLFSQGTIPT NLLAVSFEPT DATA SEQUENCE TSESSTNGEL TFGATDSSKY TGSITYTPIT STSPASAYWG INQSIRYGSS DATA SEQUENCE TSILSSTAGI VDTGTTLTLI ASDAFAKYKK ATGAVADNNT GLLRLTTAQY DATA SEQUENCE ANLQSLFFTI GGQTFELTAN AQIWPRNLNT AIGGSASSVY LIVGDLGSDS DATA SEQUENCE GEGLDFINGL TFLERFYSVY DTTNKRLGLA TTSFTTATSN 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.637 177.584 0.088 0.000 1.274 1 A CA 0.000 52.076 52.037 0.064 0.000 0.836 1 A CB 0.000 19.033 19.000 0.055 0.000 0.831 2 A N -0.639 122.243 122.820 0.103 0.000 2.492 2 A HA 0.617 5.078 4.320 0.235 0.000 0.236 2 A C 0.726 178.385 177.584 0.126 0.000 1.078 2 A CA 0.784 52.901 52.037 0.132 0.000 0.773 2 A CB -0.057 19.019 19.000 0.126 0.000 1.023 2 A HN 2.551 nan 8.150 nan 0.000 0.504 3 G N -0.598 108.302 108.800 0.167 0.000 2.704 3 G HA2 0.558 4.658 3.960 0.235 0.000 0.293 3 G HA3 0.558 4.658 3.960 0.235 0.000 0.293 3 G C -0.889 174.138 174.900 0.211 0.000 1.421 3 G CA -0.210 44.983 45.100 0.155 0.000 0.870 3 G HN 0.890 nan 8.290 nan 0.000 0.492 4 S N -1.458 114.341 115.700 0.166 0.000 2.648 4 S HA 0.817 5.428 4.470 0.235 0.000 0.305 4 S C -0.915 173.784 174.600 0.164 0.000 1.094 4 S CA -0.731 57.567 58.200 0.163 0.000 0.983 4 S CB 2.006 65.274 63.200 0.113 0.000 1.101 4 S HN 1.112 nan 8.310 nan 0.000 0.514 5 V N 2.649 122.660 119.914 0.163 0.000 2.760 5 V HA 0.566 4.827 4.120 0.235 0.000 0.309 5 V C -2.769 173.394 176.094 0.116 0.000 1.077 5 V CA -2.329 60.056 62.300 0.141 0.000 0.910 5 V CB 2.163 34.090 31.823 0.172 0.000 1.008 5 V HN 0.644 nan 8.190 nan 0.000 0.424 6 P HA 0.523 nan 4.420 nan 0.000 0.272 6 P C -1.190 176.179 177.300 0.114 0.000 1.223 6 P CA -0.077 63.081 63.100 0.095 0.000 0.784 6 P CB 0.920 32.663 31.700 0.072 0.000 0.923 7 A N 1.131 124.039 122.820 0.146 0.000 2.435 7 A HA 0.694 5.155 4.320 0.235 0.000 0.304 7 A C -0.766 176.965 177.584 0.245 0.000 1.064 7 A CA -0.395 51.769 52.037 0.212 0.000 0.727 7 A CB 1.013 20.173 19.000 0.267 0.000 1.284 7 A HN 0.403 nan 8.150 nan 0.000 0.415 8 T N 2.219 116.862 114.554 0.148 0.000 2.779 8 T HA 0.298 4.788 4.350 0.235 0.000 0.280 8 T C -0.115 174.310 174.700 -0.458 0.000 0.987 8 T CA -0.498 61.560 62.100 -0.070 0.000 0.966 8 T CB 0.714 69.536 68.868 -0.077 0.000 0.933 8 T HN 0.610 nan 8.240 nan 0.000 0.442 9 N N 2.799 121.020 118.700 -0.799 0.000 2.420 9 N HA 0.059 4.939 4.740 0.235 0.000 0.262 9 N C 0.287 175.410 175.510 -0.646 0.000 1.144 9 N CA 0.087 52.348 53.050 -1.315 0.000 0.952 9 N CB 0.769 38.647 38.487 -1.015 0.000 1.081 9 N HN 0.602 nan 8.380 nan 0.000 0.480 10 Q N 4.487 123.968 119.800 -0.532 0.000 2.189 10 Q HA 0.242 4.723 4.340 0.235 0.000 0.221 10 Q C 0.718 176.600 176.000 -0.196 0.000 0.848 10 Q CA -0.293 55.347 55.803 -0.272 0.000 1.007 10 Q CB 0.394 29.026 28.738 -0.178 0.000 1.116 10 Q HN 0.684 nan 8.270 nan 0.000 0.481 11 L N -1.859 119.201 121.223 -0.272 0.000 2.824 11 L HA -0.390 4.090 4.340 0.235 0.000 0.395 11 L C 1.608 178.460 176.870 -0.031 0.000 1.064 11 L CA 1.582 56.309 54.840 -0.188 0.000 3.242 11 L CB -1.990 40.072 42.059 0.005 0.000 0.821 11 L HN 0.325 nan 8.230 nan 0.000 0.792 12 V N -2.437 117.510 119.914 0.055 0.000 3.354 12 V HA 0.272 4.533 4.120 0.235 0.000 0.258 12 V C 0.437 176.553 176.094 0.036 0.000 1.159 12 V CA 1.351 63.716 62.300 0.108 0.000 1.125 12 V CB -0.093 31.791 31.823 0.101 0.000 0.774 12 V HN 0.742 nan 8.190 nan 0.000 0.464 13 D N -2.397 117.975 120.400 -0.048 0.000 2.639 13 D HA 0.449 5.230 4.640 0.235 0.000 0.271 13 D C -1.454 174.749 176.300 -0.162 0.000 1.254 13 D CA -0.705 53.280 54.000 -0.026 0.000 0.810 13 D CB 0.972 41.779 40.800 0.012 0.000 1.351 13 D HN 0.026 nan 8.370 nan 0.000 0.427 14 Y N -0.621 119.557 120.300 -0.204 0.000 2.446 14 Y HA 0.575 5.261 4.550 0.227 0.000 0.338 14 Y C 0.075 175.921 175.900 -0.090 0.000 1.055 14 Y CA -0.701 57.251 58.100 -0.246 0.000 1.101 14 Y CB 2.152 40.341 38.460 -0.451 0.000 1.221 14 Y HN 0.512 nan 8.280 nan 0.000 0.460 15 V N 1.032 120.986 119.914 0.067 0.000 2.960 15 V HA 0.950 5.211 4.120 0.235 0.000 0.315 15 V C -0.870 175.277 176.094 0.088 0.000 1.087 15 V CA -1.137 61.195 62.300 0.053 0.000 0.982 15 V CB 1.411 33.230 31.823 -0.007 0.000 1.039 15 V HN 0.602 nan 8.190 nan 0.000 0.437 16 V N -0.338 119.618 119.914 0.070 0.000 2.876 16 V HA 0.616 4.877 4.120 0.235 0.000 0.312 16 V C -0.409 175.714 176.094 0.050 0.000 1.085 16 V CA -0.912 61.435 62.300 0.078 0.000 0.945 16 V CB 1.427 33.316 31.823 0.109 0.000 1.017 16 V HN 0.975 nan 8.190 nan 0.000 0.428 17 N N 1.298 120.027 118.700 0.048 0.000 2.497 17 N HA 0.555 5.435 4.740 0.235 0.000 0.268 17 N C -0.941 174.600 175.510 0.052 0.000 1.171 17 N CA -0.246 52.828 53.050 0.040 0.000 0.948 17 N CB 1.464 39.967 38.487 0.027 0.000 1.069 17 N HN 0.644 nan 8.380 nan 0.000 0.460 18 V N 1.180 121.133 119.914 0.066 0.000 2.525 18 V HA 0.488 4.749 4.120 0.235 0.000 0.299 18 V C 0.554 176.719 176.094 0.118 0.000 1.034 18 V CA -0.980 61.363 62.300 0.071 0.000 0.863 18 V CB 1.698 33.547 31.823 0.044 0.000 0.999 18 V HN 0.752 nan 8.190 nan 0.000 0.423 19 G N 3.059 111.912 108.800 0.087 0.000 2.395 19 G HA2 0.576 4.677 3.960 0.235 0.000 0.283 19 G HA3 0.576 4.677 3.960 0.235 0.000 0.283 19 G C -0.876 174.104 174.900 0.133 0.000 1.178 19 G CA -0.305 44.862 45.100 0.112 0.000 0.837 19 G HN 0.603 nan 8.290 nan 0.000 0.518 20 V N 1.612 121.655 119.914 0.216 0.000 2.577 20 V HA 0.894 5.154 4.120 0.235 0.000 0.303 20 V C 0.646 176.849 176.094 0.182 0.000 1.042 20 V CA 0.515 62.923 62.300 0.181 0.000 0.872 20 V CB 0.753 32.664 31.823 0.146 0.000 0.998 20 V HN 1.839 nan 8.190 nan 0.000 0.423 21 G N 3.497 112.365 108.800 0.114 0.000 2.592 21 G HA2 0.156 4.257 3.960 0.235 0.000 0.684 21 G HA3 0.156 4.257 3.960 0.235 0.000 0.684 21 G C -0.457 174.470 174.900 0.044 0.000 1.291 21 G CA -0.117 45.026 45.100 0.072 0.000 0.891 21 G HN 1.384 nan 8.290 nan 0.000 0.544 22 S N 1.336 117.050 115.700 0.023 0.000 2.737 22 S HA 0.696 5.307 4.470 0.235 0.000 0.269 22 S C -2.344 172.257 174.600 0.001 0.000 1.150 22 S CA -0.288 57.920 58.200 0.012 0.000 1.077 22 S CB 1.533 64.740 63.200 0.012 0.000 1.075 22 S HN 0.777 nan 8.310 nan 0.000 0.476 23 P HA 0.359 nan 4.420 nan 0.000 0.274 23 P C -0.670 176.636 177.300 0.010 0.000 1.231 23 P CA -0.431 62.669 63.100 0.000 0.000 0.790 23 P CB 0.685 32.380 31.700 -0.008 0.000 0.951 24 A N 2.271 125.100 122.820 0.015 0.000 2.363 24 A HA 0.452 4.912 4.320 0.235 0.000 0.270 24 A C 0.344 177.937 177.584 0.015 0.000 1.121 24 A CA -0.064 51.996 52.037 0.037 0.000 0.800 24 A CB -0.263 18.759 19.000 0.038 0.000 1.052 24 A HN 0.501 nan 8.150 nan 0.000 0.493 25 T N 2.191 116.769 114.554 0.041 0.000 2.875 25 T HA 0.455 4.945 4.350 0.235 0.000 0.284 25 T C 0.283 174.906 174.700 -0.127 0.000 0.995 25 T CA 0.057 62.107 62.100 -0.084 0.000 1.060 25 T CB 0.951 69.744 68.868 -0.126 0.000 0.967 25 T HN 0.630 nan 8.240 nan 0.000 0.476 26 T N 3.635 118.048 114.554 -0.235 0.000 2.806 26 T HA 0.467 4.957 4.350 0.235 0.000 0.290 26 T C -0.951 173.513 174.700 -0.393 0.000 0.966 26 T CA -0.132 61.864 62.100 -0.173 0.000 1.060 26 T CB 0.094 68.899 68.868 -0.106 0.000 0.927 26 T HN 0.380 nan 8.240 nan 0.000 0.485 27 Y N 0.562 120.844 120.300 -0.030 0.000 2.485 27 Y HA 0.512 5.044 4.550 -0.029 0.000 0.345 27 Y C 0.493 176.354 175.900 -0.064 0.000 0.998 27 Y CA -1.075 56.993 58.100 -0.053 0.000 1.059 27 Y CB 1.942 40.356 38.460 -0.076 0.000 1.234 27 Y HN 0.505 nan 8.280 nan 0.000 0.461 28 S N 3.819 119.556 115.700 0.061 0.000 2.423 28 S HA 0.580 5.191 4.470 0.235 0.000 0.317 28 S C -1.070 173.507 174.600 -0.039 0.000 1.065 28 S CA -0.553 57.650 58.200 0.006 0.000 1.111 28 S CB -0.536 62.657 63.200 -0.013 0.000 0.968 28 S HN 0.547 nan 8.310 nan 0.000 0.474 29 L N 4.957 126.147 121.223 -0.054 0.000 2.317 29 L HA 0.549 5.029 4.340 0.235 0.000 0.281 29 L C 0.039 176.856 176.870 -0.089 0.000 1.024 29 L CA -0.929 53.827 54.840 -0.141 0.000 0.810 29 L CB 1.611 43.572 42.059 -0.164 0.000 1.240 29 L HN 0.531 nan 8.230 nan 0.000 0.427 30 L N 3.291 124.438 121.223 -0.127 0.000 2.410 30 L HA 0.203 4.683 4.340 0.235 0.000 0.273 30 L C -0.241 176.635 176.870 0.009 0.000 1.144 30 L CA -0.360 54.461 54.840 -0.031 0.000 0.863 30 L CB 1.171 43.222 42.059 -0.013 0.000 1.140 30 L HN 0.312 nan 8.230 nan 0.000 0.463 31 V N 4.785 124.750 119.914 0.086 0.000 2.415 31 V HA 0.105 4.366 4.120 0.235 0.000 0.267 31 V C -0.191 175.968 176.094 0.108 0.000 1.042 31 V CA 0.054 62.419 62.300 0.108 0.000 1.000 31 V CB 0.728 32.662 31.823 0.184 0.000 1.015 31 V HN 0.659 nan 8.190 nan 0.000 0.478 32 D N 3.318 123.762 120.400 0.073 0.000 2.473 32 D HA 0.247 5.028 4.640 0.235 0.000 0.253 32 D C 1.043 177.392 176.300 0.082 0.000 1.233 32 D CA -0.225 53.837 54.000 0.103 0.000 0.908 32 D CB 1.878 42.767 40.800 0.148 0.000 1.170 32 D HN 0.588 nan 8.370 nan 0.000 0.558 33 T N -0.247 114.313 114.554 0.009 0.000 3.148 33 T HA 0.139 4.630 4.350 0.235 0.000 0.253 33 T C 1.507 176.376 174.700 0.282 0.000 1.134 33 T CA 0.352 62.466 62.100 0.024 0.000 1.051 33 T CB 0.219 68.844 68.868 -0.406 0.000 0.959 33 T HN 0.291 nan 8.240 nan 0.000 0.525 34 G N 0.868 109.827 108.800 0.266 0.000 3.189 34 G HA2 0.433 4.533 3.960 0.235 0.000 0.225 34 G HA3 0.433 4.533 3.960 0.235 0.000 0.225 34 G C 0.302 175.450 174.900 0.413 0.000 1.159 34 G CA 0.141 45.455 45.100 0.357 0.000 0.763 34 G HN 0.794 nan 8.290 nan 0.000 0.549 35 S N -2.069 113.838 115.700 0.345 0.000 2.625 35 S HA 0.637 5.247 4.470 0.235 0.000 0.271 35 S C -0.160 174.592 174.600 0.253 0.000 1.161 35 S CA -0.214 58.186 58.200 0.334 0.000 0.820 35 S CB 1.760 65.283 63.200 0.539 0.000 1.137 35 S HN -0.050 nan 8.310 nan 0.000 0.470 36 S N 0.194 116.021 115.700 0.212 0.000 2.893 36 S HA 0.366 4.976 4.470 0.235 0.000 0.258 36 S C -0.685 174.017 174.600 0.169 0.000 1.034 36 S CA -0.438 57.856 58.200 0.157 0.000 1.167 36 S CB -0.255 62.991 63.200 0.076 0.000 1.137 36 S HN 0.697 nan 8.310 nan 0.000 0.650 37 N N 2.058 120.908 118.700 0.250 0.000 2.425 37 N HA 0.375 5.255 4.740 0.235 0.000 0.268 37 N C -0.934 174.758 175.510 0.303 0.000 0.991 37 N CA 0.024 53.244 53.050 0.284 0.000 0.931 37 N CB 1.203 39.926 38.487 0.394 0.000 1.130 37 N HN -0.093 nan 8.380 nan 0.000 0.493 38 T N 3.786 118.447 114.554 0.177 0.000 2.749 38 T HA 0.387 4.878 4.350 0.235 0.000 0.295 38 T C -0.603 174.136 174.700 0.066 0.000 0.936 38 T CA -0.405 61.727 62.100 0.053 0.000 1.060 38 T CB 0.016 68.887 68.868 0.005 0.000 0.904 38 T HN 0.457 nan 8.240 nan 0.000 0.500 39 W N 4.408 125.541 121.300 -0.278 0.000 3.075 39 W HA 0.674 5.495 4.660 0.268 0.000 0.334 39 W C -2.369 173.860 176.519 -0.483 0.000 1.243 39 W CA -1.491 55.588 57.345 -0.443 0.000 1.170 39 W CB 0.593 29.569 29.460 -0.807 0.000 1.452 39 W HN 0.564 nan 8.180 nan 0.000 0.572 40 L N -0.684 120.415 121.223 -0.206 0.000 2.397 40 L HA 1.035 5.516 4.340 0.235 0.000 0.251 40 L C 0.315 177.175 176.870 -0.016 0.000 1.064 40 L CA -0.201 54.433 54.840 -0.343 0.000 0.859 40 L CB 1.484 43.164 42.059 -0.631 0.000 1.468 40 L HN 1.136 nan 8.230 nan 0.000 0.411 41 G N -1.318 107.488 108.800 0.010 0.000 2.205 41 G HA2 0.003 4.104 3.960 0.235 0.000 0.180 41 G HA3 0.003 4.104 3.960 0.235 0.000 0.180 41 G C 0.715 175.731 174.900 0.192 0.000 1.004 41 G CA 0.229 45.409 45.100 0.133 0.000 0.670 41 G HN 1.295 nan 8.290 nan 0.000 0.496 42 A N -0.463 122.476 122.820 0.198 0.000 2.119 42 A HA 0.404 4.865 4.320 0.235 0.000 0.217 42 A C 1.568 179.240 177.584 0.147 0.000 1.153 42 A CA 2.498 54.663 52.037 0.214 0.000 0.692 42 A CB -0.080 19.042 19.000 0.204 0.000 0.799 42 A HN 0.540 nan 8.150 nan 0.000 0.458 43 D N -1.327 119.142 120.400 0.115 0.000 2.874 43 D HA 0.138 4.919 4.640 0.235 0.000 0.165 43 D C -0.159 176.204 176.300 0.105 0.000 1.410 43 D CA -0.063 53.994 54.000 0.095 0.000 1.561 43 D CB -0.302 40.539 40.800 0.068 0.000 1.417 43 D HN 0.092 nan 8.370 nan 0.000 0.196 44 K N 0.952 121.419 120.400 0.112 0.000 2.485 44 K HA 0.277 4.738 4.320 0.235 0.000 0.277 44 K C 0.042 176.765 176.600 0.206 0.000 0.990 44 K CA 0.067 56.425 56.287 0.118 0.000 0.994 44 K CB 0.609 33.141 32.500 0.054 0.000 0.906 44 K HN 0.099 nan 8.250 nan 0.000 0.488 45 S N 1.712 117.510 115.700 0.163 0.000 2.579 45 S HA -0.058 4.553 4.470 0.235 0.000 0.275 45 S C -0.407 174.375 174.600 0.304 0.000 1.345 45 S CA -0.480 57.831 58.200 0.185 0.000 1.031 45 S CB 0.139 63.407 63.200 0.114 0.000 0.892 45 S HN 0.379 nan 8.310 nan 0.000 0.529 46 Y N 3.075 123.434 120.300 0.098 0.000 2.605 46 Y HA 0.200 4.878 4.550 0.214 0.000 0.336 46 Y C -0.389 175.537 175.900 0.043 0.000 1.111 46 Y CA -0.859 57.268 58.100 0.045 0.000 1.422 46 Y CB -0.211 38.177 38.460 -0.121 0.000 1.193 46 Y HN 0.298 nan 8.280 nan 0.000 0.526 47 V N 8.349 128.274 119.914 0.018 0.000 2.368 47 V HA 0.183 4.444 4.120 0.235 0.000 0.266 47 V C -0.044 175.773 176.094 -0.462 0.000 1.045 47 V CA -0.774 61.427 62.300 -0.164 0.000 0.899 47 V CB 0.321 32.133 31.823 -0.019 0.000 1.006 47 V HN 0.584 nan 8.190 nan 0.000 0.470 48 K N 4.017 124.098 120.400 -0.533 0.000 2.276 48 K HA 0.492 4.953 4.320 0.235 0.000 0.285 48 K C 0.452 176.904 176.600 -0.248 0.000 1.062 48 K CA -0.242 55.715 56.287 -0.550 0.000 0.918 48 K CB 1.280 33.513 32.500 -0.445 0.000 1.055 48 K HN 0.871 nan 8.250 nan 0.000 0.477 49 T N -2.251 112.199 114.554 -0.172 0.000 2.762 49 T HA 0.134 4.625 4.350 0.235 0.000 0.272 49 T C 1.342 176.016 174.700 -0.044 0.000 0.982 49 T CA -0.540 61.512 62.100 -0.079 0.000 1.013 49 T CB 1.152 69.992 68.868 -0.046 0.000 1.309 49 T HN 0.388 nan 8.240 nan 0.000 0.572 50 S N -0.403 115.286 115.700 -0.019 0.000 2.507 50 S HA -0.074 4.536 4.470 0.235 0.000 0.235 50 S C 1.745 176.353 174.600 0.014 0.000 0.988 50 S CA 1.147 59.346 58.200 -0.002 0.000 0.944 50 S CB -1.418 61.782 63.200 0.001 0.000 0.762 50 S HN 0.991 nan 8.310 nan 0.000 0.526 51 T N -1.134 113.431 114.554 0.018 0.000 3.100 51 T HA 0.215 4.705 4.350 0.235 0.000 0.253 51 T C 0.751 175.491 174.700 0.065 0.000 1.118 51 T CA 0.199 62.321 62.100 0.036 0.000 1.058 51 T CB -0.224 68.665 68.868 0.036 0.000 0.953 51 T HN 0.300 nan 8.240 nan 0.000 0.515 52 S N 1.257 116.994 115.700 0.062 0.000 2.549 52 S HA 0.503 5.114 4.470 0.235 0.000 0.279 52 S C -0.385 174.312 174.600 0.161 0.000 1.321 52 S CA -0.520 57.758 58.200 0.129 0.000 1.054 52 S CB 0.211 63.428 63.200 0.029 0.000 0.899 52 S HN 0.447 nan 8.310 nan 0.000 0.497 53 S N 2.605 118.445 115.700 0.234 0.000 2.548 53 S HA 0.698 5.309 4.470 0.235 0.000 0.276 53 S C -0.429 174.317 174.600 0.242 0.000 1.129 53 S CA -0.625 57.691 58.200 0.194 0.000 0.931 53 S CB 1.710 64.976 63.200 0.111 0.000 1.068 53 S HN 1.050 nan 8.310 nan 0.000 0.480 54 A N 2.228 125.137 122.820 0.149 0.000 2.407 54 A HA 0.663 5.124 4.320 0.235 0.000 0.248 54 A C 0.726 178.273 177.584 -0.063 0.000 1.082 54 A CA -0.140 51.877 52.037 -0.033 0.000 0.785 54 A CB -0.048 18.936 19.000 -0.026 0.000 1.020 54 A HN 0.845 nan 8.150 nan 0.000 0.489 55 T N -1.907 112.545 114.554 -0.170 0.000 2.870 55 T HA 0.501 4.992 4.350 0.235 0.000 0.277 55 T C 0.926 175.577 174.700 -0.081 0.000 1.000 55 T CA 0.163 62.209 62.100 -0.091 0.000 0.982 55 T CB 1.005 69.831 68.868 -0.071 0.000 1.249 55 T HN 1.162 nan 8.240 nan 0.000 0.589 56 S N -0.914 114.776 115.700 -0.016 0.000 2.631 56 S HA 0.189 4.800 4.470 0.235 0.000 0.217 56 S C -0.192 174.422 174.600 0.022 0.000 0.958 56 S CA -0.400 57.813 58.200 0.022 0.000 0.920 56 S CB -0.433 62.839 63.200 0.119 0.000 0.776 56 S HN 0.681 nan 8.310 nan 0.000 0.517 57 D N 1.533 121.932 120.400 -0.002 0.000 2.342 57 D HA 0.427 5.208 4.640 0.235 0.000 0.243 57 D C -0.345 175.921 176.300 -0.056 0.000 1.019 57 D CA -0.545 53.455 54.000 0.001 0.000 0.864 57 D CB 1.549 42.378 40.800 0.049 0.000 1.315 57 D HN -0.006 nan 8.370 nan 0.000 0.468 58 K N 0.277 120.641 120.400 -0.060 0.000 2.098 58 K HA 0.603 5.064 4.320 0.235 0.000 0.244 58 K C -0.431 176.118 176.600 -0.085 0.000 1.014 58 K CA -0.804 55.438 56.287 -0.075 0.000 0.917 58 K CB 1.783 34.233 32.500 -0.084 0.000 1.072 58 K HN 0.211 nan 8.250 nan 0.000 0.477 59 V N -0.631 119.208 119.914 -0.125 0.000 2.971 59 V HA 0.604 4.865 4.120 0.235 0.000 0.309 59 V C -1.463 174.378 176.094 -0.422 0.000 1.130 59 V CA -0.341 61.848 62.300 -0.186 0.000 0.964 59 V CB 2.258 34.047 31.823 -0.058 0.000 1.029 59 V HN 0.820 nan 8.190 nan 0.000 0.427 60 S N 3.888 119.293 115.700 -0.490 0.000 2.543 60 S HA 0.836 5.447 4.470 0.235 0.000 0.271 60 S C -1.800 172.455 174.600 -0.575 0.000 1.148 60 S CA -0.387 57.419 58.200 -0.655 0.000 0.914 60 S CB 1.721 64.701 63.200 -0.366 0.000 1.096 60 S HN 0.966 nan 8.310 nan 0.000 0.471 61 V N 3.492 122.967 119.914 -0.731 0.000 2.760 61 V HA 0.593 4.854 4.120 0.235 0.000 0.309 61 V C -0.299 175.513 176.094 -0.469 0.000 1.077 61 V CA -0.661 61.334 62.300 -0.508 0.000 0.910 61 V CB 2.205 33.791 31.823 -0.394 0.000 1.008 61 V HN 0.889 nan 8.190 nan 0.000 0.424 62 T N 4.245 118.553 114.554 -0.411 0.000 2.771 62 T HA 0.705 5.195 4.350 0.235 0.000 0.281 62 T C -0.980 173.547 174.700 -0.288 0.000 0.982 62 T CA -0.131 61.825 62.100 -0.239 0.000 0.978 62 T CB 0.668 69.468 68.868 -0.115 0.000 0.930 62 T HN 0.447 nan 8.240 nan 0.000 0.447 63 Y N 0.048 120.434 120.300 0.143 0.000 2.631 63 Y HA 0.556 5.246 4.550 0.235 0.000 0.328 63 Y C 1.677 177.631 175.900 0.090 0.000 1.118 63 Y CA -1.031 57.164 58.100 0.157 0.000 1.206 63 Y CB 0.680 39.285 38.460 0.241 0.000 1.337 63 Y HN 0.677 nan 8.280 nan 0.000 0.515 64 G N -0.133 108.815 108.800 0.247 0.000 2.446 64 G HA2 -0.224 3.877 3.960 0.235 0.000 0.217 64 G HA3 -0.224 3.877 3.960 0.235 0.000 0.217 64 G C 1.078 176.034 174.900 0.093 0.000 1.168 64 G CA 1.339 46.511 45.100 0.119 0.000 0.771 64 G HN 0.569 nan 8.290 nan 0.000 0.551 65 S N -0.973 114.778 115.700 0.086 0.000 2.593 65 S HA 0.601 5.212 4.470 0.235 0.000 0.236 65 S C 0.650 175.237 174.600 -0.022 0.000 0.991 65 S CA 0.389 58.593 58.200 0.005 0.000 0.963 65 S CB 0.799 63.967 63.200 -0.053 0.000 0.865 65 S HN 0.924 nan 8.310 nan 0.000 0.488 66 G N 0.612 109.476 108.800 0.106 0.000 2.428 66 G HA2 0.578 4.679 3.960 0.235 0.000 0.305 66 G HA3 0.578 4.679 3.960 0.235 0.000 0.305 66 G C -1.395 173.770 174.900 0.441 0.000 1.260 66 G CA -0.075 45.116 45.100 0.153 0.000 0.853 66 G HN 1.142 nan 8.290 nan 0.000 0.480 67 S N -1.633 114.420 115.700 0.587 0.000 2.595 67 S HA 0.802 5.413 4.470 0.235 0.000 0.270 67 S C -1.284 173.621 174.600 0.508 0.000 1.145 67 S CA -0.361 58.147 58.200 0.513 0.000 0.825 67 S CB 1.713 65.023 63.200 0.183 0.000 1.107 67 S HN 2.317 nan 8.310 nan 0.000 0.461 68 F N -0.462 119.498 119.950 0.017 0.000 2.668 68 F HA 0.915 5.594 4.527 0.254 0.000 0.309 68 F C -1.018 174.604 175.800 -0.298 0.000 1.117 68 F CA -0.166 57.649 58.000 -0.308 0.000 0.951 68 F CB 1.372 39.728 39.000 -1.072 0.000 1.323 68 F HN 1.201 nan 8.300 nan 0.000 0.451 69 S N 0.918 116.321 115.700 -0.495 0.000 2.579 69 S HA 1.022 5.633 4.470 0.235 0.000 0.272 69 S C -0.712 173.777 174.600 -0.185 0.000 1.141 69 S CA -0.223 57.628 58.200 -0.583 0.000 0.843 69 S CB 1.456 64.452 63.200 -0.340 0.000 1.122 69 S HN 2.128 nan 8.310 nan 0.000 0.468 70 G N 0.318 109.024 108.800 -0.157 0.000 2.485 70 G HA2 0.523 4.624 3.960 0.235 0.000 0.182 70 G HA3 0.523 4.624 3.960 0.235 0.000 0.182 70 G C -1.435 173.474 174.900 0.016 0.000 1.172 70 G CA -0.203 44.913 45.100 0.027 0.000 0.996 70 G HN 0.957 nan 8.290 nan 0.000 0.496 71 T N 0.611 115.223 114.554 0.096 0.000 2.876 71 T HA 0.610 5.100 4.350 0.235 0.000 0.289 71 T C -1.013 173.713 174.700 0.042 0.000 1.014 71 T CA -0.288 61.822 62.100 0.016 0.000 0.986 71 T CB 2.156 71.027 68.868 0.006 0.000 1.021 71 T HN 0.533 nan 8.240 nan 0.000 0.458 72 E N 1.389 121.545 120.200 -0.073 0.000 2.283 72 E HA 0.488 4.979 4.350 0.235 0.000 0.278 72 E C -1.500 175.000 176.600 -0.168 0.000 1.027 72 E CA -0.120 56.268 56.400 -0.019 0.000 0.843 72 E CB 0.477 30.173 29.700 -0.007 0.000 1.062 72 E HN 0.487 nan 8.360 nan 0.000 0.401 73 Y N 0.549 120.854 120.300 0.008 0.000 2.633 73 Y HA 0.471 5.167 4.550 0.243 0.000 0.339 73 Y C 0.267 176.182 175.900 0.025 0.000 1.045 73 Y CA -0.850 57.270 58.100 0.034 0.000 1.098 73 Y CB 2.000 40.495 38.460 0.058 0.000 1.296 73 Y HN 0.508 nan 8.280 nan 0.000 0.494 74 T N -1.466 113.219 114.554 0.217 0.000 2.925 74 T HA 0.708 5.199 4.350 0.235 0.000 0.285 74 T C -1.159 173.637 174.700 0.160 0.000 1.021 74 T CA -0.506 61.678 62.100 0.140 0.000 1.042 74 T CB 2.151 71.069 68.868 0.084 0.000 1.037 74 T HN 0.570 nan 8.240 nan 0.000 0.481 75 D N -0.263 120.201 120.400 0.108 0.000 2.671 75 D HA 0.313 5.094 4.640 0.235 0.000 0.273 75 D C -1.127 175.210 176.300 0.061 0.000 1.264 75 D CA -0.363 53.700 54.000 0.105 0.000 0.788 75 D CB 2.341 43.230 40.800 0.149 0.000 1.324 75 D HN 0.600 nan 8.370 nan 0.000 0.424 76 T N 0.728 115.315 114.554 0.055 0.000 2.780 76 T HA 0.465 4.956 4.350 0.235 0.000 0.294 76 T C -0.101 174.617 174.700 0.030 0.000 0.949 76 T CA -0.273 61.847 62.100 0.033 0.000 1.074 76 T CB 0.781 69.666 68.868 0.029 0.000 0.910 76 T HN 0.088 nan 8.240 nan 0.000 0.501 77 V N 4.111 124.029 119.914 0.008 0.000 2.495 77 V HA 0.503 4.763 4.120 0.235 0.000 0.298 77 V C 0.217 176.302 176.094 -0.016 0.000 1.031 77 V CA -0.703 61.596 62.300 -0.003 0.000 0.871 77 V CB 2.176 33.983 31.823 -0.026 0.000 0.988 77 V HN 0.931 nan 8.190 nan 0.000 0.432 78 T N 6.402 120.955 114.554 -0.003 0.000 2.792 78 T HA 0.662 5.153 4.350 0.235 0.000 0.280 78 T C -0.575 174.117 174.700 -0.013 0.000 0.990 78 T CA -0.301 61.793 62.100 -0.011 0.000 0.960 78 T CB 0.970 69.844 68.868 0.010 0.000 0.939 78 T HN 0.368 nan 8.240 nan 0.000 0.439 79 L N 3.393 124.592 121.223 -0.040 0.000 2.388 79 L HA 0.554 5.034 4.340 0.235 0.000 0.267 79 L C 1.209 178.088 176.870 0.015 0.000 0.995 79 L CA -0.507 54.319 54.840 -0.023 0.000 0.864 79 L CB 0.843 42.820 42.059 -0.137 0.000 1.216 79 L HN 0.987 nan 8.230 nan 0.000 0.430 80 G N 2.741 111.568 108.800 0.045 0.000 2.629 80 G HA2 -0.415 3.686 3.960 0.235 0.000 0.313 80 G HA3 -0.415 3.686 3.960 0.235 0.000 0.313 80 G C 0.811 175.732 174.900 0.034 0.000 1.217 80 G CA 0.703 45.834 45.100 0.053 0.000 0.994 80 G HN 0.773 nan 8.290 nan 0.000 0.549 81 S N 0.297 116.019 115.700 0.036 0.000 2.605 81 S HA 0.561 5.171 4.470 0.235 0.000 0.217 81 S C 0.823 175.431 174.600 0.013 0.000 0.958 81 S CA 0.346 58.561 58.200 0.025 0.000 0.919 81 S CB -0.096 63.123 63.200 0.031 0.000 0.780 81 S HN 0.651 nan 8.310 nan 0.000 0.507 82 L N 1.746 122.967 121.223 -0.003 0.000 2.322 82 L HA 0.562 5.043 4.340 0.235 0.000 0.279 82 L C -0.326 176.516 176.870 -0.046 0.000 1.036 82 L CA -0.437 54.383 54.840 -0.033 0.000 0.807 82 L CB 1.754 43.767 42.059 -0.075 0.000 1.226 82 L HN 0.043 nan 8.230 nan 0.000 0.433 83 T N 3.455 117.984 114.554 -0.041 0.000 2.861 83 T HA 0.607 5.098 4.350 0.235 0.000 0.287 83 T C -0.308 174.367 174.700 -0.042 0.000 1.003 83 T CA -0.314 61.766 62.100 -0.035 0.000 0.977 83 T CB 1.691 70.550 68.868 -0.016 0.000 0.996 83 T HN 0.298 nan 8.240 nan 0.000 0.448 84 I N 4.987 125.532 120.570 -0.041 0.000 2.437 84 I HA 0.307 4.618 4.170 0.235 0.000 0.279 84 I C -2.368 173.740 176.117 -0.015 0.000 1.028 84 I CA -2.466 58.812 61.300 -0.036 0.000 1.142 84 I CB 1.693 39.664 38.000 -0.049 0.000 1.266 84 I HN 0.282 nan 8.210 nan 0.000 0.461 85 P HA 0.124 nan 4.420 nan 0.000 0.275 85 P C -0.396 176.909 177.300 0.008 0.000 1.227 85 P CA -0.228 62.874 63.100 0.003 0.000 0.781 85 P CB 0.584 32.284 31.700 0.001 0.000 0.906 86 K N -0.992 119.420 120.400 0.020 0.000 3.192 86 K HA -0.225 4.236 4.320 0.235 0.000 0.278 86 K C 0.251 176.865 176.600 0.023 0.000 1.164 86 K CA 0.502 56.805 56.287 0.026 0.000 0.816 86 K CB -1.628 30.883 32.500 0.019 0.000 1.256 86 K HN 0.520 nan 8.250 nan 0.000 0.497 87 Q N 1.619 121.430 119.800 0.020 0.000 2.274 87 Q HA 0.114 4.594 4.340 0.235 0.000 0.280 87 Q C -0.277 175.742 176.000 0.033 0.000 1.047 87 Q CA 0.435 56.249 55.803 0.018 0.000 0.907 87 Q CB 1.171 29.911 28.738 0.003 0.000 1.171 87 Q HN 0.217 nan 8.270 nan 0.000 0.381 88 S N 4.922 120.643 115.700 0.035 0.000 2.505 88 S HA 0.532 5.142 4.470 0.235 0.000 0.276 88 S C -0.244 174.387 174.600 0.051 0.000 1.274 88 S CA -0.688 57.541 58.200 0.048 0.000 1.053 88 S CB -0.404 62.819 63.200 0.039 0.000 0.919 88 S HN 0.555 nan 8.310 nan 0.000 0.490 89 I N 1.814 122.419 120.570 0.058 0.000 2.828 89 I HA 0.880 5.191 4.170 0.235 0.000 0.302 89 I C 0.289 176.460 176.117 0.089 0.000 1.101 89 I CA -1.303 60.020 61.300 0.039 0.000 1.031 89 I CB 1.836 39.797 38.000 -0.065 0.000 1.231 89 I HN 0.615 nan 8.210 nan 0.000 0.427 90 G N 2.961 111.844 108.800 0.137 0.000 2.400 90 G HA2 0.581 4.681 3.960 0.235 0.000 0.301 90 G HA3 0.581 4.681 3.960 0.235 0.000 0.301 90 G C -0.963 173.992 174.900 0.092 0.000 1.154 90 G CA -0.582 44.646 45.100 0.213 0.000 0.852 90 G HN 0.507 nan 8.290 nan 0.000 0.511 91 V N 1.384 121.384 119.914 0.145 0.000 2.409 91 V HA 0.577 4.838 4.120 0.235 0.000 0.290 91 V C 0.503 176.698 176.094 0.168 0.000 1.017 91 V CA -0.912 61.410 62.300 0.037 0.000 0.841 91 V CB 1.076 32.838 31.823 -0.102 0.000 1.003 91 V HN 1.096 nan 8.190 nan 0.000 0.426 92 A N 3.517 126.429 122.820 0.155 0.000 2.409 92 A HA 0.555 5.016 4.320 0.235 0.000 0.262 92 A C 1.159 178.833 177.584 0.150 0.000 1.113 92 A CA 0.361 52.510 52.037 0.185 0.000 0.790 92 A CB 0.641 19.688 19.000 0.077 0.000 1.046 92 A HN 1.126 nan 8.150 nan 0.000 0.496 93 S N 1.880 117.654 115.700 0.123 0.000 2.502 93 S HA 0.233 4.843 4.470 0.235 0.000 0.215 93 S C 0.646 175.295 174.600 0.081 0.000 1.009 93 S CA -0.164 58.094 58.200 0.096 0.000 0.908 93 S CB 0.218 63.464 63.200 0.076 0.000 0.801 93 S HN 0.631 nan 8.310 nan 0.000 0.505 94 R N 2.411 122.955 120.500 0.073 0.000 2.686 94 R HA 0.583 5.064 4.340 0.235 0.000 0.283 94 R C -1.515 174.850 176.300 0.108 0.000 0.978 94 R CA -0.328 55.816 56.100 0.072 0.000 0.897 94 R CB 1.439 31.755 30.300 0.026 0.000 1.192 94 R HN 0.626 nan 8.270 nan 0.000 0.457 95 D N -0.370 120.126 120.400 0.160 0.000 2.717 95 D HA 0.376 5.156 4.640 0.235 0.000 0.223 95 D C -1.229 175.254 176.300 0.305 0.000 1.240 95 D CA -0.467 53.694 54.000 0.269 0.000 0.801 95 D CB 1.836 42.835 40.800 0.332 0.000 1.556 95 D HN 0.252 nan 8.370 nan 0.000 0.462 96 S N -0.824 115.109 115.700 0.387 0.000 2.548 96 S HA 0.726 5.337 4.470 0.235 0.000 0.276 96 S C 0.519 175.216 174.600 0.162 0.000 1.129 96 S CA -0.026 58.319 58.200 0.242 0.000 0.931 96 S CB 1.725 65.014 63.200 0.150 0.000 1.068 96 S HN 1.160 nan 8.310 nan 0.000 0.480 97 G N 0.839 109.618 108.800 -0.034 0.000 2.159 97 G HA2 -0.206 3.894 3.960 0.235 0.000 0.227 97 G HA3 -0.206 3.894 3.960 0.235 0.000 0.227 97 G C -0.031 174.451 174.900 -0.697 0.000 0.986 97 G CA -0.261 44.616 45.100 -0.372 0.000 0.651 97 G HN 0.597 nan 8.290 nan 0.000 0.523 98 F N 1.876 121.880 119.950 0.089 0.000 2.772 98 F HA 0.337 5.009 4.527 0.242 0.000 0.302 98 F C 0.646 176.464 175.800 0.030 0.000 1.136 98 F CA -1.305 56.733 58.000 0.063 0.000 1.322 98 F CB 0.442 39.530 39.000 0.146 0.000 0.967 98 F HN -0.083 nan 8.300 nan 0.000 0.513 99 D N 0.567 121.013 120.400 0.076 0.000 2.525 99 D HA 0.284 5.064 4.640 0.235 0.000 0.235 99 D C 1.442 177.766 176.300 0.041 0.000 1.137 99 D CA 1.711 55.744 54.000 0.055 0.000 0.868 99 D CB 0.834 41.642 40.800 0.014 0.000 1.180 99 D HN 0.509 nan 8.370 nan 0.000 0.465 100 G N 0.357 109.180 108.800 0.038 0.000 2.175 100 G HA2 -0.174 3.926 3.960 0.235 0.000 0.244 100 G HA3 -0.174 3.926 3.960 0.235 0.000 0.244 100 G C 0.259 175.167 174.900 0.012 0.000 0.982 100 G CA 0.442 45.551 45.100 0.014 0.000 0.641 100 G HN 0.956 nan 8.290 nan 0.000 0.527 101 V N -4.050 115.885 119.914 0.035 0.000 3.159 101 V HA 0.796 5.057 4.120 0.235 0.000 0.308 101 V C 0.444 176.519 176.094 -0.032 0.000 1.190 101 V CA -0.091 62.205 62.300 -0.007 0.000 1.037 101 V CB 1.898 33.713 31.823 -0.014 0.000 1.060 101 V HN -0.086 nan 8.190 nan 0.000 0.437 102 D N 0.990 121.332 120.400 -0.097 0.000 2.323 102 D HA 0.394 5.174 4.640 0.235 0.000 0.209 102 D C 0.795 176.830 176.300 -0.441 0.000 0.973 102 D CA 1.863 55.791 54.000 -0.121 0.000 0.874 102 D CB 1.177 41.998 40.800 0.035 0.000 0.930 102 D HN 1.177 nan 8.370 nan 0.000 0.521 103 G N -0.039 108.296 108.800 -0.774 0.000 2.368 103 G HA2 0.234 4.335 3.960 0.235 0.000 0.269 103 G HA3 0.234 4.335 3.960 0.235 0.000 0.269 103 G C -1.700 172.424 174.900 -1.292 0.000 1.291 103 G CA -0.845 43.163 45.100 -1.821 0.000 0.903 103 G HN 0.032 nan 8.290 nan 0.000 0.483 104 I N 0.330 119.991 120.570 -1.514 0.000 2.569 104 I HA 0.478 4.789 4.170 0.235 0.000 0.296 104 I C -0.860 175.017 176.117 -0.401 0.000 1.028 104 I CA -0.844 60.041 61.300 -0.692 0.000 1.082 104 I CB 2.158 39.909 38.000 -0.415 0.000 1.264 104 I HN 0.423 nan 8.210 nan 0.000 0.429 105 L N 5.453 126.572 121.223 -0.173 0.000 2.268 105 L HA 0.510 4.991 4.340 0.235 0.000 0.289 105 L C 0.368 177.258 176.870 0.033 0.000 1.064 105 L CA 0.135 54.946 54.840 -0.049 0.000 0.824 105 L CB 0.705 42.771 42.059 0.011 0.000 1.202 105 L HN 0.637 nan 8.230 nan 0.000 0.433 106 G N 4.466 113.309 108.800 0.071 0.000 2.448 106 G HA2 0.447 4.548 3.960 0.235 0.000 0.309 106 G HA3 0.447 4.548 3.960 0.235 0.000 0.309 106 G C 0.378 175.365 174.900 0.147 0.000 1.027 106 G CA 0.026 45.209 45.100 0.139 0.000 1.104 106 G HN 0.746 nan 8.290 nan 0.000 0.428 107 V N 1.291 121.293 119.914 0.146 0.000 3.176 107 V HA 0.466 4.726 4.120 0.235 0.000 0.332 107 V C 1.188 177.455 176.094 0.289 0.000 1.414 107 V CA -0.011 62.387 62.300 0.164 0.000 1.133 107 V CB -0.321 31.539 31.823 0.062 0.000 1.088 107 V HN 0.567 nan 8.190 nan 0.000 0.473 108 G N 1.588 110.564 108.800 0.294 0.000 2.684 108 G HA2 0.441 4.542 3.960 0.235 0.000 0.255 108 G HA3 0.441 4.542 3.960 0.235 0.000 0.255 108 G C -2.751 172.250 174.900 0.169 0.000 1.219 108 G CA -1.038 44.261 45.100 0.332 0.000 0.901 108 G HN 0.397 nan 8.290 nan 0.000 0.548 109 P HA 0.097 nan 4.420 nan 0.000 0.271 109 P C 1.048 178.268 177.300 -0.133 0.000 1.218 109 P CA -0.601 62.340 63.100 -0.265 0.000 0.780 109 P CB 1.443 32.813 31.700 -0.549 0.000 0.901 110 V N 2.551 122.421 119.914 -0.074 0.000 2.568 110 V HA -0.237 4.024 4.120 0.235 0.000 0.253 110 V C 1.529 177.576 176.094 -0.078 0.000 1.072 110 V CA 2.575 64.852 62.300 -0.039 0.000 1.084 110 V CB -1.177 30.640 31.823 -0.009 0.000 0.676 110 V HN 0.659 nan 8.190 nan 0.000 0.469 111 D N -0.192 120.131 120.400 -0.127 0.000 2.265 111 D HA -0.236 4.545 4.640 0.235 0.000 0.208 111 D C 1.824 178.032 176.300 -0.154 0.000 0.977 111 D CA 1.505 55.424 54.000 -0.136 0.000 0.871 111 D CB -0.702 40.003 40.800 -0.159 0.000 0.925 111 D HN 0.521 nan 8.370 nan 0.000 0.485 112 L N 0.598 121.710 121.223 -0.184 0.000 2.275 112 L HA -0.069 4.412 4.340 0.235 0.000 0.215 112 L C 2.542 179.353 176.870 -0.098 0.000 1.119 112 L CA 1.473 56.201 54.840 -0.188 0.000 0.790 112 L CB -0.827 41.105 42.059 -0.213 0.000 0.919 112 L HN 0.235 nan 8.230 nan 0.000 0.443 113 T N -3.321 111.198 114.554 -0.058 0.000 3.035 113 T HA 0.010 4.500 4.350 0.235 0.000 0.268 113 T C 0.858 175.535 174.700 -0.039 0.000 1.109 113 T CA -0.063 62.023 62.100 -0.025 0.000 1.119 113 T CB -0.526 68.345 68.868 0.005 0.000 0.900 113 T HN -0.007 nan 8.240 nan 0.000 0.503 114 V N 2.300 122.181 119.914 -0.054 0.000 2.485 114 V HA 0.491 4.751 4.120 0.235 0.000 0.287 114 V C 1.674 177.735 176.094 -0.055 0.000 1.022 114 V CA 0.914 63.185 62.300 -0.048 0.000 1.067 114 V CB -0.136 31.655 31.823 -0.053 0.000 0.967 114 V HN 0.851 nan 8.190 nan 0.000 0.479 115 G N 4.155 112.926 108.800 -0.047 0.000 2.213 115 G HA2 -0.289 3.811 3.960 0.235 0.000 0.226 115 G HA3 -0.289 3.811 3.960 0.235 0.000 0.226 115 G C 0.919 175.775 174.900 -0.074 0.000 0.992 115 G CA 0.703 45.767 45.100 -0.059 0.000 0.632 115 G HN 0.989 nan 8.290 nan 0.000 0.511 116 T N -0.811 113.699 114.554 -0.073 0.000 3.043 116 T HA 0.506 4.997 4.350 0.235 0.000 0.263 116 T C 1.240 175.884 174.700 -0.094 0.000 1.094 116 T CA 0.688 62.727 62.100 -0.101 0.000 1.127 116 T CB 0.178 68.995 68.868 -0.085 0.000 0.905 116 T HN 0.445 nan 8.240 nan 0.000 0.490 117 L N 1.447 122.640 121.223 -0.050 0.000 2.357 117 L HA 0.638 5.118 4.340 0.235 0.000 0.273 117 L C 0.089 176.935 176.870 -0.039 0.000 1.080 117 L CA -0.799 54.024 54.840 -0.028 0.000 0.803 117 L CB 1.690 43.766 42.059 0.028 0.000 1.174 117 L HN 0.116 nan 8.230 nan 0.000 0.443 118 S N 1.830 117.499 115.700 -0.053 0.000 2.571 118 S HA 0.521 5.131 4.470 0.235 0.000 0.284 118 S C -2.230 172.310 174.600 -0.100 0.000 1.128 118 S CA -1.127 57.022 58.200 -0.085 0.000 0.970 118 S CB 1.909 65.052 63.200 -0.095 0.000 1.039 118 S HN 0.422 nan 8.310 nan 0.000 0.485 119 P HA 0.155 nan 4.420 nan 0.000 0.255 119 P C -0.447 176.671 177.300 -0.305 0.000 1.248 119 P CA 0.097 63.041 63.100 -0.260 0.000 0.807 119 P CB -0.325 31.172 31.700 -0.338 0.000 1.150 120 H N 0.585 119.628 119.070 -0.046 0.000 2.820 120 H HA 0.132 4.829 4.556 0.234 0.000 0.248 120 H C 1.427 176.729 175.328 -0.044 0.000 1.714 120 H CA 0.108 56.132 56.048 -0.040 0.000 1.334 120 H CB -0.039 29.701 29.762 -0.037 0.000 1.693 120 H HN 0.023 nan 8.280 nan 0.000 0.548 121 T N -2.398 112.164 114.554 0.013 0.000 3.085 121 T HA -0.124 4.367 4.350 0.235 0.000 0.263 121 T C 1.832 176.529 174.700 -0.004 0.000 1.127 121 T CA 0.730 62.822 62.100 -0.013 0.000 1.103 121 T CB 0.084 68.927 68.868 -0.041 0.000 0.921 121 T HN 0.462 nan 8.240 nan 0.000 0.510 122 S N -0.059 115.650 115.700 0.015 0.000 2.540 122 S HA 0.214 4.825 4.470 0.235 0.000 0.218 122 S C 0.469 175.072 174.600 0.004 0.000 0.977 122 S CA -0.625 57.577 58.200 0.003 0.000 0.918 122 S CB -0.228 62.974 63.200 0.003 0.000 0.806 122 S HN 0.331 nan 8.310 nan 0.000 0.496 123 T N 3.454 118.019 114.554 0.019 0.000 2.806 123 T HA 0.528 5.019 4.350 0.235 0.000 0.290 123 T C 0.271 174.965 174.700 -0.009 0.000 0.966 123 T CA -0.341 61.760 62.100 0.000 0.000 1.060 123 T CB 1.416 70.281 68.868 -0.005 0.000 0.927 123 T HN 0.553 nan 8.240 nan 0.000 0.485 124 S N 2.703 118.393 115.700 -0.017 0.000 2.652 124 S HA 0.636 5.247 4.470 0.235 0.000 0.270 124 S C -0.246 174.350 174.600 -0.006 0.000 1.243 124 S CA -0.885 57.306 58.200 -0.015 0.000 0.999 124 S CB 0.387 63.576 63.200 -0.018 0.000 0.973 124 S HN 0.593 nan 8.310 nan 0.000 0.544 125 I N 1.647 122.221 120.570 0.006 0.000 2.502 125 I HA 0.327 4.638 4.170 0.235 0.000 0.276 125 I C -2.634 173.501 176.117 0.030 0.000 1.057 125 I CA -2.342 58.970 61.300 0.020 0.000 1.163 125 I CB 1.321 39.343 38.000 0.037 0.000 1.288 125 I HN 0.405 nan 8.210 nan 0.000 0.479 126 P HA -0.053 nan 4.420 nan 0.000 0.261 126 P C 0.329 177.662 177.300 0.056 0.000 1.165 126 P CA 0.383 63.509 63.100 0.043 0.000 0.759 126 P CB 0.331 32.055 31.700 0.040 0.000 0.772 127 T N -1.215 113.385 114.554 0.076 0.000 2.788 127 T HA 0.176 4.667 4.350 0.235 0.000 0.280 127 T C 1.521 176.271 174.700 0.083 0.000 0.984 127 T CA -0.205 61.950 62.100 0.091 0.000 0.972 127 T CB 0.316 69.260 68.868 0.127 0.000 1.039 127 T HN 0.199 nan 8.240 nan 0.000 0.530 128 V N -0.817 119.141 119.914 0.073 0.000 2.324 128 V HA -0.169 4.092 4.120 0.235 0.000 0.250 128 V C 2.345 178.458 176.094 0.032 0.000 1.060 128 V CA 2.254 64.563 62.300 0.014 0.000 1.042 128 V CB -2.240 29.559 31.823 -0.040 0.000 0.650 128 V HN 1.003 nan 8.190 nan 0.000 0.450 129 T N 0.084 114.738 114.554 0.166 0.000 2.737 129 T HA -0.146 4.345 4.350 0.235 0.000 0.265 129 T C 1.683 176.514 174.700 0.219 0.000 1.038 129 T CA 1.707 63.963 62.100 0.260 0.000 1.144 129 T CB -0.540 68.538 68.868 0.350 0.000 0.866 129 T HN 0.552 nan 8.240 nan 0.000 0.434 130 D N 1.362 121.875 120.400 0.187 0.000 2.123 130 D HA -0.085 4.696 4.640 0.235 0.000 0.196 130 D C 2.164 178.567 176.300 0.173 0.000 0.992 130 D CA 0.906 55.021 54.000 0.191 0.000 0.833 130 D CB -0.396 40.485 40.800 0.136 0.000 0.954 130 D HN 0.243 nan 8.370 nan 0.000 0.455 131 N N 0.428 119.188 118.700 0.100 0.000 2.142 131 N HA -0.050 4.831 4.740 0.235 0.000 0.186 131 N C 2.171 177.702 175.510 0.035 0.000 1.023 131 N CA 0.260 53.340 53.050 0.051 0.000 0.852 131 N CB -0.386 38.113 38.487 0.019 0.000 0.998 131 N HN 0.230 nan 8.380 nan 0.000 0.424 132 L N -0.275 120.970 121.223 0.036 0.000 2.043 132 L HA -0.190 4.290 4.340 0.235 0.000 0.212 132 L C 2.209 179.131 176.870 0.088 0.000 1.075 132 L CA 1.174 56.029 54.840 0.025 0.000 0.752 132 L CB -0.375 41.680 42.059 -0.007 0.000 0.891 132 L HN 0.088 nan 8.230 nan 0.000 0.432 133 F N 0.563 120.537 119.950 0.040 0.000 2.149 133 F HA -0.180 4.486 4.527 0.231 0.000 0.294 133 F C 2.815 178.635 175.800 0.033 0.000 1.095 133 F CA 1.379 59.408 58.000 0.048 0.000 1.276 133 F CB -0.367 38.674 39.000 0.068 0.000 1.023 133 F HN 0.093 nan 8.300 nan 0.000 0.480 134 S N 0.233 115.843 115.700 -0.150 0.000 2.428 134 S HA -0.237 4.374 4.470 0.235 0.000 0.230 134 S C 1.789 176.260 174.600 -0.215 0.000 1.014 134 S CA 0.869 58.930 58.200 -0.233 0.000 0.957 134 S CB -1.000 62.186 63.200 -0.023 0.000 0.784 134 S HN 0.770 nan 8.310 nan 0.000 0.499 135 Q N 0.984 120.697 119.800 -0.145 0.000 2.444 135 Q HA 0.322 4.803 4.340 0.235 0.000 0.206 135 Q C 1.352 177.272 176.000 -0.133 0.000 0.948 135 Q CA 0.645 56.383 55.803 -0.109 0.000 0.946 135 Q CB -0.488 28.213 28.738 -0.061 0.000 1.027 135 Q HN 0.691 nan 8.270 nan 0.000 0.513 136 G N 0.013 108.686 108.800 -0.212 0.000 2.175 136 G HA2 -0.275 3.826 3.960 0.235 0.000 0.244 136 G HA3 -0.275 3.826 3.960 0.235 0.000 0.244 136 G C 0.696 175.539 174.900 -0.094 0.000 0.982 136 G CA 0.483 45.472 45.100 -0.185 0.000 0.641 136 G HN 0.380 nan 8.290 nan 0.000 0.527 137 T N 0.506 115.027 114.554 -0.054 0.000 2.809 137 T HA 0.273 4.764 4.350 0.235 0.000 0.260 137 T C 1.469 176.199 174.700 0.050 0.000 1.039 137 T CA 1.314 63.413 62.100 -0.002 0.000 1.141 137 T CB -0.039 68.826 68.868 -0.004 0.000 0.869 137 T HN 0.962 nan 8.240 nan 0.000 0.437 138 I N -0.640 119.993 120.570 0.104 0.000 2.525 138 I HA 0.445 4.756 4.170 0.235 0.000 0.301 138 I C -2.198 174.075 176.117 0.261 0.000 0.992 138 I CA -2.748 58.664 61.300 0.186 0.000 1.162 138 I CB 2.148 40.291 38.000 0.238 0.000 1.332 138 I HN -0.217 nan 8.210 nan 0.000 0.458 139 P HA 0.064 nan 4.420 nan 0.000 0.235 139 P C 0.427 177.922 177.300 0.326 0.000 1.177 139 P CA 0.698 63.941 63.100 0.238 0.000 0.785 139 P CB 0.379 32.167 31.700 0.146 0.000 0.885 140 T N -0.440 114.263 114.554 0.250 0.000 2.868 140 T HA 0.286 4.776 4.350 0.235 0.000 0.306 140 T C -1.368 173.246 174.700 -0.144 0.000 1.224 140 T CA -0.626 61.454 62.100 -0.034 0.000 1.012 140 T CB 0.952 69.796 68.868 -0.039 0.000 1.221 140 T HN -0.313 nan 8.240 nan 0.000 0.499 141 N N 3.193 121.571 118.700 -0.536 0.000 2.719 141 N HA 0.476 5.357 4.740 0.235 0.000 0.243 141 N C -1.075 174.395 175.510 -0.066 0.000 1.104 141 N CA -0.166 52.692 53.050 -0.320 0.000 0.981 141 N CB -0.558 37.590 38.487 -0.565 0.000 1.290 141 N HN 0.663 nan 8.380 nan 0.000 0.513 142 L N 2.234 123.482 121.223 0.042 0.000 2.556 142 L HA 0.611 5.092 4.340 0.235 0.000 0.257 142 L C -2.138 174.746 176.870 0.023 0.000 0.955 142 L CA -0.962 53.895 54.840 0.029 0.000 0.850 142 L CB 1.731 43.788 42.059 -0.004 0.000 1.398 142 L HN 0.225 nan 8.230 nan 0.000 0.412 143 L N 3.801 124.972 121.223 -0.087 0.000 2.408 143 L HA 0.958 5.439 4.340 0.235 0.000 0.268 143 L C -1.171 175.556 176.870 -0.238 0.000 0.986 143 L CA -0.039 54.644 54.840 -0.262 0.000 0.820 143 L CB 1.868 43.716 42.059 -0.351 0.000 1.303 143 L HN 0.699 nan 8.230 nan 0.000 0.411 144 A N 4.540 127.185 122.820 -0.292 0.000 2.343 144 A HA 0.841 5.302 4.320 0.235 0.000 0.316 144 A C -1.501 175.846 177.584 -0.396 0.000 1.104 144 A CA -0.547 51.268 52.037 -0.370 0.000 0.768 144 A CB 1.673 20.525 19.000 -0.247 0.000 1.213 144 A HN 0.549 nan 8.150 nan 0.000 0.456 145 V N 1.678 121.269 119.914 -0.539 0.000 2.487 145 V HA 0.600 4.860 4.120 0.235 0.000 0.298 145 V C 0.214 176.070 176.094 -0.398 0.000 1.028 145 V CA -0.461 61.572 62.300 -0.445 0.000 0.860 145 V CB 1.827 33.326 31.823 -0.540 0.000 0.991 145 V HN 0.913 nan 8.190 nan 0.000 0.427 146 S N 5.307 120.962 115.700 -0.074 0.000 2.438 146 S HA 0.758 5.369 4.470 0.235 0.000 0.316 146 S C -1.033 173.621 174.600 0.089 0.000 1.084 146 S CA -0.377 57.901 58.200 0.129 0.000 1.107 146 S CB 0.065 63.423 63.200 0.263 0.000 0.981 146 S HN 0.356 nan 8.310 nan 0.000 0.466 147 F N 2.497 122.336 119.950 -0.184 0.000 2.523 147 F HA 0.656 5.321 4.527 0.229 0.000 0.329 147 F C 0.702 176.430 175.800 -0.121 0.000 1.061 147 F CA -1.554 56.270 58.000 -0.294 0.000 0.967 147 F CB 1.568 40.350 39.000 -0.364 0.000 1.218 147 F HN 0.568 nan 8.300 nan 0.000 0.480 148 E N 0.960 121.210 120.200 0.083 0.000 2.383 148 E HA 0.391 4.881 4.350 0.235 0.000 0.275 148 E C -2.743 173.731 176.600 -0.210 0.000 0.918 148 E CA -2.189 54.077 56.400 -0.225 0.000 0.764 148 E CB 2.707 32.071 29.700 -0.560 0.000 1.252 148 E HN 0.151 nan 8.360 nan 0.000 0.449 149 P HA 0.019 nan 4.420 nan 0.000 0.271 149 P C -0.625 176.528 177.300 -0.246 0.000 1.233 149 P CA -0.051 62.920 63.100 -0.214 0.000 0.789 149 P CB 0.626 32.238 31.700 -0.148 0.000 0.951 150 T N -0.885 113.534 114.554 -0.225 0.000 2.903 150 T HA 0.548 5.039 4.350 0.235 0.000 0.299 150 T C 0.036 174.625 174.700 -0.186 0.000 1.093 150 T CA -0.337 61.635 62.100 -0.215 0.000 1.002 150 T CB 0.679 69.396 68.868 -0.252 0.000 1.127 150 T HN 0.475 nan 8.240 nan 0.000 0.488 151 T N -0.415 114.056 114.554 -0.138 0.000 3.275 151 T HA 0.474 4.965 4.350 0.235 0.000 0.298 151 T C 0.090 174.738 174.700 -0.087 0.000 0.988 151 T CA -0.378 61.660 62.100 -0.103 0.000 0.936 151 T CB 0.096 68.926 68.868 -0.063 0.000 1.159 151 T HN 0.346 nan 8.240 nan 0.000 0.519 152 S N 0.686 116.323 115.700 -0.105 0.000 2.671 152 S HA 0.468 5.079 4.470 0.235 0.000 0.299 152 S C 0.542 175.084 174.600 -0.097 0.000 1.116 152 S CA -0.817 57.334 58.200 -0.082 0.000 0.912 152 S CB 2.224 65.379 63.200 -0.076 0.000 1.130 152 S HN 0.132 nan 8.310 nan 0.000 0.501 153 E N 0.975 121.134 120.200 -0.068 0.000 2.208 153 E HA 0.009 4.500 4.350 0.235 0.000 0.193 153 E C 0.307 176.846 176.600 -0.100 0.000 0.988 153 E CA 0.642 57.002 56.400 -0.066 0.000 0.828 153 E CB 0.238 29.915 29.700 -0.038 0.000 0.763 153 E HN 0.372 nan 8.360 nan 0.000 0.478 154 S N 0.317 115.952 115.700 -0.108 0.000 2.673 154 S HA 0.312 4.922 4.470 0.235 0.000 0.256 154 S C -1.271 173.254 174.600 -0.125 0.000 1.141 154 S CA -0.476 57.646 58.200 -0.129 0.000 1.109 154 S CB 0.740 63.886 63.200 -0.091 0.000 1.101 154 S HN -0.119 nan 8.310 nan 0.000 0.471 155 S N 3.252 118.855 115.700 -0.162 0.000 2.552 155 S HA 0.373 4.984 4.470 0.235 0.000 0.314 155 S C -0.291 174.241 174.600 -0.113 0.000 1.099 155 S CA -0.620 57.504 58.200 -0.127 0.000 1.070 155 S CB 1.638 64.753 63.200 -0.141 0.000 0.998 155 S HN 0.662 nan 8.310 nan 0.000 0.474 156 T N 4.021 118.541 114.554 -0.057 0.000 3.455 156 T HA 0.113 4.604 4.350 0.235 0.000 0.286 156 T C 0.939 175.649 174.700 0.018 0.000 1.157 156 T CA -0.389 61.705 62.100 -0.010 0.000 1.090 156 T CB -0.697 68.172 68.868 0.003 0.000 1.112 156 T HN 0.698 nan 8.240 nan 0.000 0.779 157 N N 0.732 119.458 118.700 0.043 0.000 2.197 157 N HA 0.211 5.092 4.740 0.235 0.000 0.228 157 N C 0.443 176.018 175.510 0.107 0.000 1.212 157 N CA -0.595 52.476 53.050 0.034 0.000 0.883 157 N CB 0.692 39.145 38.487 -0.057 0.000 1.107 157 N HN 0.478 nan 8.380 nan 0.000 0.519 158 G N -0.612 108.308 108.800 0.200 0.000 2.644 158 G HA2 0.633 4.734 3.960 0.235 0.000 0.307 158 G HA3 0.633 4.734 3.960 0.235 0.000 0.307 158 G C -1.605 173.378 174.900 0.138 0.000 1.250 158 G CA -0.555 44.655 45.100 0.184 0.000 0.996 158 G HN 0.192 nan 8.290 nan 0.000 0.489 159 E N -0.784 119.483 120.200 0.111 0.000 2.354 159 E HA 0.422 4.913 4.350 0.235 0.000 0.283 159 E C -1.786 174.835 176.600 0.035 0.000 0.938 159 E CA -0.690 55.764 56.400 0.090 0.000 0.777 159 E CB 2.013 31.773 29.700 0.099 0.000 1.222 159 E HN 0.198 nan 8.360 nan 0.000 0.423 160 L N 2.468 123.698 121.223 0.011 0.000 2.307 160 L HA 0.493 4.973 4.340 0.235 0.000 0.284 160 L C -0.307 176.492 176.870 -0.118 0.000 1.023 160 L CA -0.211 54.548 54.840 -0.136 0.000 0.810 160 L CB 1.897 43.855 42.059 -0.169 0.000 1.231 160 L HN 0.509 nan 8.230 nan 0.000 0.423 161 T N 3.430 117.858 114.554 -0.211 0.000 2.809 161 T HA 0.537 5.028 4.350 0.235 0.000 0.284 161 T C -0.623 173.944 174.700 -0.222 0.000 0.992 161 T CA -0.225 61.830 62.100 -0.076 0.000 0.957 161 T CB 0.365 69.258 68.868 0.042 0.000 0.942 161 T HN 0.034 nan 8.240 nan 0.000 0.439 162 F N 2.048 122.030 119.950 0.054 0.000 2.405 162 F HA 0.554 5.221 4.527 0.234 0.000 0.355 162 F C 1.419 177.262 175.800 0.073 0.000 1.121 162 F CA -0.016 58.018 58.000 0.057 0.000 1.112 162 F CB 1.328 40.364 39.000 0.061 0.000 1.126 162 F HN 0.869 nan 8.300 nan 0.000 0.481 163 G N 1.845 110.767 108.800 0.203 0.000 2.176 163 G HA2 0.118 4.219 3.960 0.235 0.000 0.232 163 G HA3 0.118 4.219 3.960 0.235 0.000 0.232 163 G C -0.181 174.791 174.900 0.119 0.000 0.986 163 G CA -0.162 45.041 45.100 0.171 0.000 0.643 163 G HN 1.287 nan 8.290 nan 0.000 0.522 164 A N -1.400 121.480 122.820 0.099 0.000 2.586 164 A HA 0.961 5.422 4.320 0.235 0.000 0.290 164 A C -0.048 177.602 177.584 0.111 0.000 1.086 164 A CA 0.690 52.787 52.037 0.101 0.000 0.665 164 A CB 0.482 19.547 19.000 0.107 0.000 1.279 164 A HN 1.819 nan 8.150 nan 0.000 0.423 165 T N -1.335 113.313 114.554 0.157 0.000 2.927 165 T HA 0.645 5.136 4.350 0.235 0.000 0.281 165 T C -0.933 173.912 174.700 0.241 0.000 0.998 165 T CA -0.343 61.913 62.100 0.261 0.000 1.019 165 T CB 1.589 70.656 68.868 0.332 0.000 1.061 165 T HN 0.579 nan 8.240 nan 0.000 0.518 166 D N 0.588 121.144 120.400 0.260 0.000 2.454 166 D HA 0.250 5.031 4.640 0.235 0.000 0.247 166 D C 1.245 177.517 176.300 -0.047 0.000 1.129 166 D CA -0.597 53.460 54.000 0.095 0.000 0.877 166 D CB 1.317 42.169 40.800 0.085 0.000 1.082 166 D HN 0.582 nan 8.370 nan 0.000 0.537 167 S N 1.526 117.167 115.700 -0.099 0.000 2.547 167 S HA -0.157 4.454 4.470 0.235 0.000 0.235 167 S C 1.677 175.994 174.600 -0.471 0.000 0.980 167 S CA 0.915 58.845 58.200 -0.451 0.000 0.941 167 S CB -0.286 62.721 63.200 -0.321 0.000 0.763 167 S HN 0.346 nan 8.310 nan 0.000 0.532 168 S N 0.976 116.523 115.700 -0.256 0.000 2.561 168 S HA 0.166 4.777 4.470 0.235 0.000 0.225 168 S C 1.345 175.828 174.600 -0.195 0.000 0.977 168 S CA -0.071 58.012 58.200 -0.196 0.000 0.926 168 S CB -0.169 62.973 63.200 -0.097 0.000 0.769 168 S HN 0.375 nan 8.310 nan 0.000 0.533 169 K N 0.628 120.858 120.400 -0.284 0.000 2.358 169 K HA 0.272 4.733 4.320 0.235 0.000 0.200 169 K C -0.394 176.018 176.600 -0.314 0.000 1.030 169 K CA -0.062 56.064 56.287 -0.269 0.000 1.097 169 K CB 0.138 32.456 32.500 -0.303 0.000 0.862 169 K HN 0.786 nan 8.250 nan 0.000 0.534 170 Y N -1.738 118.320 120.300 -0.404 0.000 2.597 170 Y HA 0.556 5.246 4.550 0.233 0.000 0.340 170 Y C -0.433 175.384 175.900 -0.138 0.000 1.097 170 Y CA -1.424 56.521 58.100 -0.258 0.000 1.037 170 Y CB 0.819 39.102 38.460 -0.295 0.000 1.305 170 Y HN -0.078 nan 8.280 nan 0.000 0.463 171 T N -0.614 113.988 114.554 0.079 0.000 2.950 171 T HA 0.754 5.245 4.350 0.235 0.000 0.288 171 T C 0.633 175.433 174.700 0.166 0.000 1.035 171 T CA -0.171 61.938 62.100 0.015 0.000 1.028 171 T CB 1.050 69.910 68.868 -0.013 0.000 1.109 171 T HN 2.161 nan 8.240 nan 0.000 0.514 172 G N 1.720 110.574 108.800 0.089 0.000 2.574 172 G HA2 -0.073 4.028 3.960 0.235 0.000 0.282 172 G HA3 -0.073 4.028 3.960 0.235 0.000 0.282 172 G C 0.102 175.145 174.900 0.240 0.000 1.257 172 G CA 0.249 45.421 45.100 0.120 0.000 0.956 172 G HN 2.078 nan 8.290 nan 0.000 0.560 173 S N -1.088 114.727 115.700 0.191 0.000 2.648 173 S HA 0.776 5.386 4.470 0.235 0.000 0.305 173 S C -0.067 174.567 174.600 0.056 0.000 1.094 173 S CA -0.684 57.627 58.200 0.186 0.000 0.983 173 S CB 1.994 65.263 63.200 0.116 0.000 1.101 173 S HN 0.934 nan 8.310 nan 0.000 0.514 174 I N 1.782 122.302 120.570 -0.084 0.000 2.395 174 I HA 0.247 4.558 4.170 0.235 0.000 0.289 174 I C 0.076 176.059 176.117 -0.223 0.000 1.023 174 I CA -0.165 60.961 61.300 -0.290 0.000 1.350 174 I CB 1.306 38.995 38.000 -0.518 0.000 1.409 174 I HN 0.606 nan 8.210 nan 0.000 0.507 175 T N 5.701 120.150 114.554 -0.174 0.000 2.767 175 T HA 0.424 4.914 4.350 0.235 0.000 0.288 175 T C -0.655 173.888 174.700 -0.263 0.000 0.963 175 T CA -0.210 61.851 62.100 -0.065 0.000 1.019 175 T CB 0.361 69.337 68.868 0.179 0.000 0.923 175 T HN 0.160 nan 8.240 nan 0.000 0.468 176 Y N 1.110 121.421 120.300 0.019 0.000 2.457 176 Y HA 0.624 5.314 4.550 0.233 0.000 0.333 176 Y C 0.861 176.770 175.900 0.015 0.000 1.119 176 Y CA -0.644 57.450 58.100 -0.010 0.000 1.143 176 Y CB 2.125 40.575 38.460 -0.015 0.000 1.230 176 Y HN 0.502 nan 8.280 nan 0.000 0.469 177 T N 3.602 118.265 114.554 0.181 0.000 2.933 177 T HA 0.500 4.991 4.350 0.235 0.000 0.305 177 T C -2.986 171.790 174.700 0.126 0.000 1.092 177 T CA -2.272 59.904 62.100 0.126 0.000 1.008 177 T CB 1.297 70.219 68.868 0.090 0.000 1.102 177 T HN 0.226 nan 8.240 nan 0.000 0.469 178 P HA 0.266 nan 4.420 nan 0.000 0.272 178 P C -0.095 177.259 177.300 0.091 0.000 1.223 178 P CA -0.675 62.475 63.100 0.084 0.000 0.784 178 P CB 0.247 31.981 31.700 0.056 0.000 0.923 179 I N 1.016 121.639 120.570 0.088 0.000 2.775 179 I HA -0.048 4.262 4.170 0.235 0.000 0.290 179 I C 1.455 177.602 176.117 0.049 0.000 1.203 179 I CA 0.621 61.966 61.300 0.075 0.000 1.433 179 I CB -0.920 37.093 38.000 0.022 0.000 1.354 179 I HN 0.344 nan 8.210 nan 0.000 0.579 180 T N 4.289 118.875 114.554 0.054 0.000 2.932 180 T HA 0.033 4.524 4.350 0.235 0.000 0.312 180 T C 1.347 176.059 174.700 0.021 0.000 1.071 180 T CA 0.216 62.342 62.100 0.044 0.000 1.128 180 T CB 0.448 69.345 68.868 0.048 0.000 0.984 180 T HN 0.798 nan 8.240 nan 0.000 0.549 181 S N 2.284 117.996 115.700 0.020 0.000 2.527 181 S HA 0.073 4.684 4.470 0.235 0.000 0.222 181 S C 0.845 175.449 174.600 0.006 0.000 0.985 181 S CA -0.142 58.063 58.200 0.008 0.000 0.921 181 S CB -0.151 63.055 63.200 0.010 0.000 0.772 181 S HN 0.694 nan 8.310 nan 0.000 0.529 182 T N 2.831 117.392 114.554 0.011 0.000 2.794 182 T HA 0.405 4.896 4.350 0.235 0.000 0.296 182 T C -0.117 174.585 174.700 0.003 0.000 0.949 182 T CA -0.133 61.971 62.100 0.008 0.000 1.101 182 T CB 1.289 70.164 68.868 0.012 0.000 0.905 182 T HN 0.309 nan 8.240 nan 0.000 0.516 183 S N 3.392 119.093 115.700 0.002 0.000 2.585 183 S HA 0.404 5.015 4.470 0.235 0.000 0.277 183 S C -1.428 173.177 174.600 0.009 0.000 1.241 183 S CA -1.745 56.459 58.200 0.007 0.000 1.041 183 S CB 0.803 64.002 63.200 -0.000 0.000 0.987 183 S HN 0.504 nan 8.310 nan 0.000 0.512 184 P HA 0.238 nan 4.420 nan 0.000 0.255 184 P C 0.874 178.264 177.300 0.150 0.000 1.248 184 P CA 0.100 63.247 63.100 0.078 0.000 0.807 184 P CB -0.042 31.724 31.700 0.110 0.000 1.150 185 A N 1.648 124.504 122.820 0.060 0.000 1.978 185 A HA -0.194 4.267 4.320 0.235 0.000 0.220 185 A C 2.346 180.004 177.584 0.123 0.000 1.170 185 A CA 2.216 54.290 52.037 0.062 0.000 0.636 185 A CB -1.487 17.464 19.000 -0.082 0.000 0.810 185 A HN 0.407 nan 8.150 nan 0.000 0.448 186 S N -0.214 115.517 115.700 0.051 0.000 2.469 186 S HA 0.093 4.703 4.470 0.235 0.000 0.238 186 S C 1.807 176.370 174.600 -0.061 0.000 0.998 186 S CA 1.111 59.310 58.200 -0.003 0.000 0.957 186 S CB -0.473 62.716 63.200 -0.018 0.000 0.764 186 S HN 0.886 nan 8.310 nan 0.000 0.514 187 A N -0.191 122.591 122.820 -0.063 0.000 2.067 187 A HA 0.331 4.791 4.320 0.235 0.000 0.217 187 A C 0.709 178.023 177.584 -0.449 0.000 1.156 187 A CA 0.242 52.111 52.037 -0.281 0.000 0.683 187 A CB -0.341 18.436 19.000 -0.372 0.000 0.808 187 A HN 0.578 nan 8.150 nan 0.000 0.455 188 Y N -2.976 117.232 120.300 -0.153 0.000 2.698 188 Y HA 0.430 5.120 4.550 0.233 0.000 0.349 188 Y C -0.161 175.589 175.900 -0.250 0.000 1.242 188 Y CA -1.278 56.729 58.100 -0.155 0.000 1.341 188 Y CB -0.067 38.378 38.460 -0.026 0.000 1.558 188 Y HN 0.194 nan 8.280 nan 0.000 0.649 189 W N 1.393 122.835 121.300 0.238 0.000 1.836 189 W HA 0.439 5.238 4.660 0.231 0.000 0.449 189 W C 0.246 176.846 176.519 0.135 0.000 0.787 189 W CA -0.381 57.076 57.345 0.187 0.000 1.729 189 W CB -0.228 29.408 29.460 0.293 0.000 1.802 189 W HN 0.393 nan 8.180 nan 0.000 0.257 190 G N 3.014 111.937 108.800 0.204 0.000 2.348 190 G HA2 0.671 4.772 3.960 0.235 0.000 0.312 190 G HA3 0.671 4.772 3.960 0.235 0.000 0.312 190 G C -0.696 174.278 174.900 0.123 0.000 1.126 190 G CA -0.664 44.504 45.100 0.113 0.000 0.865 190 G HN 0.421 nan 8.290 nan 0.000 0.474 191 I N -1.244 119.405 120.570 0.132 0.000 3.174 191 I HA 0.571 4.881 4.170 0.235 0.000 0.313 191 I C -0.955 175.302 176.117 0.233 0.000 1.155 191 I CA -1.532 59.871 61.300 0.172 0.000 0.977 191 I CB 2.504 40.609 38.000 0.175 0.000 1.248 191 I HN 0.360 nan 8.210 nan 0.000 0.453 192 N N 2.352 121.170 118.700 0.197 0.000 2.456 192 N HA 0.506 5.387 4.740 0.235 0.000 0.288 192 N C -1.227 174.397 175.510 0.190 0.000 1.059 192 N CA -0.646 52.533 53.050 0.215 0.000 0.946 192 N CB 1.282 39.847 38.487 0.130 0.000 1.150 192 N HN 0.675 nan 8.380 nan 0.000 0.479 193 Q N -0.335 119.565 119.800 0.166 0.000 2.590 193 Q HA 0.583 5.064 4.340 0.235 0.000 0.295 193 Q C -1.668 174.310 176.000 -0.038 0.000 0.973 193 Q CA -1.036 54.767 55.803 -0.000 0.000 0.768 193 Q CB 1.442 30.067 28.738 -0.188 0.000 1.479 193 Q HN 0.561 nan 8.270 nan 0.000 0.419 194 S N 0.345 116.012 115.700 -0.056 0.000 2.638 194 S HA 0.858 5.468 4.470 0.235 0.000 0.302 194 S C -0.596 173.896 174.600 -0.180 0.000 1.096 194 S CA -0.758 57.392 58.200 -0.084 0.000 0.953 194 S CB 1.208 64.395 63.200 -0.022 0.000 1.107 194 S HN 0.601 nan 8.310 nan 0.000 0.503 195 I N 1.247 121.686 120.570 -0.218 0.000 2.533 195 I HA 0.567 4.878 4.170 0.235 0.000 0.290 195 I C -0.349 175.694 176.117 -0.124 0.000 1.056 195 I CA -0.837 60.254 61.300 -0.349 0.000 1.057 195 I CB 2.315 39.966 38.000 -0.581 0.000 1.240 195 I HN 0.909 nan 8.210 nan 0.000 0.423 196 R N 4.508 124.993 120.500 -0.025 0.000 2.854 196 R HA 0.574 5.055 4.340 0.235 0.000 0.271 196 R C -1.911 174.536 176.300 0.244 0.000 0.994 196 R CA -0.864 55.304 56.100 0.113 0.000 0.945 196 R CB 1.922 32.284 30.300 0.103 0.000 1.194 196 R HN 0.534 nan 8.270 nan 0.000 0.476 197 Y N 1.840 122.226 120.300 0.143 0.000 2.328 197 Y HA 0.491 5.182 4.550 0.234 0.000 0.337 197 Y C 0.579 176.605 175.900 0.210 0.000 0.966 197 Y CA 0.828 59.036 58.100 0.179 0.000 1.136 197 Y CB 1.250 39.792 38.460 0.137 0.000 1.170 197 Y HN 1.165 nan 8.280 nan 0.000 0.470 198 G N 3.151 111.847 108.800 -0.174 0.000 2.575 198 G HA2 -0.312 3.788 3.960 0.235 0.000 0.267 198 G HA3 -0.312 3.788 3.960 0.235 0.000 0.267 198 G C 0.733 175.674 174.900 0.069 0.000 1.264 198 G CA 0.230 45.308 45.100 -0.037 0.000 0.935 198 G HN 0.725 nan 8.290 nan 0.000 0.568 199 S N 0.029 115.711 115.700 -0.030 0.000 2.478 199 S HA 0.259 4.870 4.470 0.235 0.000 0.222 199 S C 1.944 176.511 174.600 -0.055 0.000 1.008 199 S CA 1.545 59.684 58.200 -0.102 0.000 0.928 199 S CB 0.019 63.164 63.200 -0.091 0.000 0.781 199 S HN 1.801 nan 8.310 nan 0.000 0.518 200 S N -0.258 115.446 115.700 0.006 0.000 2.993 200 S HA 0.226 4.836 4.470 0.235 0.000 0.257 200 S C -0.096 174.538 174.600 0.055 0.000 0.997 200 S CA -0.507 57.704 58.200 0.019 0.000 1.191 200 S CB 0.526 63.734 63.200 0.014 0.000 1.143 200 S HN 0.078 nan 8.310 nan 0.000 0.655 201 T N 2.265 116.881 114.554 0.103 0.000 2.864 201 T HA 0.499 4.990 4.350 0.235 0.000 0.310 201 T C -0.447 174.328 174.700 0.125 0.000 1.040 201 T CA -0.316 61.864 62.100 0.132 0.000 0.977 201 T CB 1.490 70.493 68.868 0.224 0.000 0.976 201 T HN 0.258 nan 8.240 nan 0.000 0.459 202 S N 3.112 118.858 115.700 0.076 0.000 2.549 202 S HA 0.271 4.881 4.470 0.235 0.000 0.279 202 S C 1.065 175.704 174.600 0.065 0.000 1.321 202 S CA -0.630 57.605 58.200 0.060 0.000 1.054 202 S CB -0.001 63.221 63.200 0.036 0.000 0.899 202 S HN 0.514 nan 8.310 nan 0.000 0.497 203 I N 2.991 123.594 120.570 0.055 0.000 3.136 203 I HA 0.359 4.670 4.170 0.235 0.000 0.262 203 I C 0.069 176.201 176.117 0.025 0.000 1.132 203 I CA 0.516 61.846 61.300 0.050 0.000 1.450 203 I CB -0.482 37.554 38.000 0.060 0.000 1.315 203 I HN 0.498 nan 8.210 nan 0.000 0.460 204 L N 0.680 121.896 121.223 -0.011 0.000 2.441 204 L HA 0.428 4.909 4.340 0.235 0.000 0.270 204 L C -0.096 176.772 176.870 -0.003 0.000 0.973 204 L CA -0.062 54.777 54.840 -0.001 0.000 0.842 204 L CB 1.663 43.708 42.059 -0.024 0.000 1.239 204 L HN -0.064 nan 8.230 nan 0.000 0.406 205 S N 1.679 117.392 115.700 0.023 0.000 2.584 205 S HA 0.267 4.878 4.470 0.235 0.000 0.270 205 S C 0.235 174.857 174.600 0.037 0.000 1.346 205 S CA -0.497 57.718 58.200 0.025 0.000 1.018 205 S CB 0.632 63.851 63.200 0.031 0.000 0.899 205 S HN 0.730 nan 8.310 nan 0.000 0.542 206 S N 1.898 117.620 115.700 0.036 0.000 2.702 206 S HA 0.231 4.842 4.470 0.235 0.000 0.314 206 S C 0.398 175.048 174.600 0.083 0.000 1.244 206 S CA 0.192 58.425 58.200 0.055 0.000 1.058 206 S CB -0.101 63.128 63.200 0.048 0.000 0.783 206 S HN 0.754 nan 8.310 nan 0.000 0.503 207 T N 0.877 115.513 114.554 0.136 0.000 2.677 207 T HA 0.593 5.084 4.350 0.235 0.000 0.305 207 T C -1.541 173.312 174.700 0.255 0.000 1.569 207 T CA -0.104 62.092 62.100 0.161 0.000 0.984 207 T CB 0.793 69.754 68.868 0.154 0.000 1.629 207 T HN 0.731 nan 8.240 nan 0.000 0.494 208 A N 0.131 123.033 122.820 0.138 0.000 2.295 208 A HA 0.968 5.429 4.320 0.235 0.000 0.318 208 A C 0.562 177.936 177.584 -0.349 0.000 1.134 208 A CA 0.319 52.372 52.037 0.028 0.000 0.827 208 A CB 0.707 19.694 19.000 -0.021 0.000 1.136 208 A HN 1.509 nan 8.150 nan 0.000 0.493 209 G N -0.611 107.696 108.800 -0.821 0.000 2.490 209 G HA2 0.570 4.670 3.960 0.235 0.000 0.308 209 G HA3 0.570 4.670 3.960 0.235 0.000 0.308 209 G C -1.040 173.321 174.900 -0.899 0.000 1.286 209 G CA 0.022 44.147 45.100 -1.626 0.000 0.825 209 G HN 1.601 nan 8.290 nan 0.000 0.479 210 I N -2.353 117.833 120.570 -0.640 0.000 3.042 210 I HA 0.865 5.176 4.170 0.235 0.000 0.310 210 I C -1.124 175.033 176.117 0.066 0.000 1.117 210 I CA -1.402 59.819 61.300 -0.131 0.000 1.003 210 I CB 2.348 40.265 38.000 -0.139 0.000 1.228 210 I HN 0.320 nan 8.210 nan 0.000 0.443 211 V N 2.739 122.759 119.914 0.176 0.000 2.347 211 V HA 0.449 4.709 4.120 0.235 0.000 0.280 211 V C -1.047 175.183 176.094 0.227 0.000 1.021 211 V CA 0.013 62.419 62.300 0.177 0.000 0.847 211 V CB 0.986 32.908 31.823 0.164 0.000 0.990 211 V HN 0.755 nan 8.190 nan 0.000 0.444 212 D N 2.928 123.423 120.400 0.158 0.000 2.476 212 D HA 0.231 5.012 4.640 0.235 0.000 0.251 212 D C 1.163 177.552 176.300 0.149 0.000 1.291 212 D CA 0.032 54.121 54.000 0.148 0.000 0.939 212 D CB 2.169 43.044 40.800 0.125 0.000 1.221 212 D HN 0.585 nan 8.370 nan 0.000 0.567 213 T N 0.110 114.729 114.554 0.109 0.000 2.881 213 T HA -0.018 4.473 4.350 0.235 0.000 0.270 213 T C 1.589 176.452 174.700 0.270 0.000 1.068 213 T CA 0.963 63.194 62.100 0.219 0.000 1.131 213 T CB -0.032 68.911 68.868 0.124 0.000 0.871 213 T HN 0.346 nan 8.240 nan 0.000 0.479 214 G N 0.387 109.298 108.800 0.185 0.000 3.284 214 G HA2 0.329 4.430 3.960 0.235 0.000 0.236 214 G HA3 0.329 4.430 3.960 0.235 0.000 0.236 214 G C 0.081 175.064 174.900 0.137 0.000 1.158 214 G CA -0.325 44.871 45.100 0.160 0.000 0.774 214 G HN 0.476 nan 8.290 nan 0.000 0.545 215 T N 0.337 114.978 114.554 0.145 0.000 2.771 215 T HA 0.348 4.839 4.350 0.235 0.000 0.281 215 T C 1.415 176.202 174.700 0.145 0.000 0.982 215 T CA -0.328 61.844 62.100 0.119 0.000 0.978 215 T CB 1.902 70.830 68.868 0.099 0.000 0.930 215 T HN 0.010 nan 8.240 nan 0.000 0.447 216 T N 3.392 118.024 114.554 0.131 0.000 2.668 216 T HA 0.082 4.572 4.350 0.235 0.000 0.262 216 T C 1.085 175.899 174.700 0.191 0.000 1.045 216 T CA 0.873 63.073 62.100 0.166 0.000 1.152 216 T CB -0.139 68.832 68.868 0.171 0.000 0.864 216 T HN 0.351 nan 8.240 nan 0.000 0.419 217 L N 1.215 122.537 121.223 0.165 0.000 2.468 217 L HA 0.249 4.730 4.340 0.235 0.000 0.254 217 L C 0.335 177.306 176.870 0.169 0.000 1.171 217 L CA -0.387 54.558 54.840 0.176 0.000 0.809 217 L CB 0.248 42.386 42.059 0.132 0.000 1.155 217 L HN 0.047 nan 8.230 nan 0.000 0.473 218 T N 3.252 117.917 114.554 0.186 0.000 2.875 218 T HA 0.410 4.901 4.350 0.235 0.000 0.307 218 T C 0.011 174.796 174.700 0.142 0.000 1.013 218 T CA -0.278 61.931 62.100 0.182 0.000 0.970 218 T CB -0.308 68.709 68.868 0.248 0.000 0.986 218 T HN 0.211 nan 8.240 nan 0.000 0.536 219 L N 5.362 126.656 121.223 0.120 0.000 2.307 219 L HA 0.688 5.169 4.340 0.235 0.000 0.282 219 L C 0.267 177.209 176.870 0.119 0.000 1.051 219 L CA -0.992 53.896 54.840 0.079 0.000 0.804 219 L CB 1.051 43.130 42.059 0.034 0.000 1.197 219 L HN 0.579 nan 8.230 nan 0.000 0.431 220 I N -0.186 120.443 120.570 0.098 0.000 2.828 220 I HA 0.762 5.073 4.170 0.235 0.000 0.302 220 I C 0.138 176.319 176.117 0.107 0.000 1.101 220 I CA -1.047 60.334 61.300 0.135 0.000 1.031 220 I CB 1.964 40.035 38.000 0.118 0.000 1.231 220 I HN 0.603 nan 8.210 nan 0.000 0.427 221 A N 3.426 126.314 122.820 0.113 0.000 2.583 221 A HA 0.162 4.622 4.320 0.235 0.000 0.231 221 A C 1.276 178.925 177.584 0.109 0.000 1.065 221 A CA 0.474 52.560 52.037 0.082 0.000 0.760 221 A CB -0.026 19.023 19.000 0.082 0.000 1.001 221 A HN 0.905 nan 8.150 nan 0.000 0.509 222 S N 0.834 116.582 115.700 0.081 0.000 2.383 222 S HA -0.177 4.434 4.470 0.235 0.000 0.229 222 S C 1.598 176.298 174.600 0.167 0.000 1.030 222 S CA 1.563 59.836 58.200 0.122 0.000 1.002 222 S CB -0.428 62.812 63.200 0.067 0.000 0.829 222 S HN 0.929 nan 8.310 nan 0.000 0.467 223 D N 2.120 122.588 120.400 0.114 0.000 2.178 223 D HA -0.031 4.749 4.640 0.235 0.000 0.202 223 D C 1.874 178.239 176.300 0.109 0.000 0.974 223 D CA 1.138 55.198 54.000 0.099 0.000 0.841 223 D CB -0.509 40.332 40.800 0.068 0.000 0.953 223 D HN 0.438 nan 8.370 nan 0.000 0.478 224 A N 0.323 123.217 122.820 0.125 0.000 1.929 224 A HA -0.030 4.431 4.320 0.235 0.000 0.216 224 A C 2.016 179.706 177.584 0.177 0.000 1.176 224 A CA 0.725 52.835 52.037 0.122 0.000 0.628 224 A CB -1.079 17.984 19.000 0.106 0.000 0.816 224 A HN 0.210 nan 8.150 nan 0.000 0.444 225 F N 1.151 121.139 119.950 0.064 0.000 2.171 225 F HA -0.086 4.582 4.527 0.235 0.000 0.300 225 F C 2.485 178.354 175.800 0.116 0.000 1.090 225 F CA 0.985 59.043 58.000 0.098 0.000 1.293 225 F CB -0.378 38.665 39.000 0.072 0.000 1.013 225 F HN 0.248 nan 8.300 nan 0.000 0.486 226 A N 0.161 123.055 122.820 0.124 0.000 1.902 226 A HA -0.213 4.247 4.320 0.235 0.000 0.217 226 A C 2.266 179.819 177.584 -0.052 0.000 1.181 226 A CA 1.855 53.894 52.037 0.003 0.000 0.623 226 A CB -0.653 18.386 19.000 0.065 0.000 0.818 226 A HN 0.446 nan 8.150 nan 0.000 0.443 227 K N -1.850 118.548 120.400 -0.003 0.000 2.057 227 K HA -0.160 4.301 4.320 0.235 0.000 0.207 227 K C 1.983 178.537 176.600 -0.077 0.000 1.049 227 K CA 1.682 57.955 56.287 -0.023 0.000 0.931 227 K CB -0.358 32.154 32.500 0.021 0.000 0.714 227 K HN 0.615 nan 8.250 nan 0.000 0.440 228 Y N 2.176 122.352 120.300 -0.208 0.000 2.200 228 Y HA -0.178 4.513 4.550 0.235 0.000 0.290 228 Y C 1.858 177.536 175.900 -0.370 0.000 1.137 228 Y CA 1.497 59.418 58.100 -0.297 0.000 1.163 228 Y CB 0.095 38.425 38.460 -0.217 0.000 0.988 228 Y HN -0.116 nan 8.280 nan 0.000 0.518 229 K N 0.236 120.398 120.400 -0.398 0.000 2.057 229 K HA -0.224 4.236 4.320 0.235 0.000 0.207 229 K C 2.244 178.644 176.600 -0.333 0.000 1.049 229 K CA 1.697 57.728 56.287 -0.427 0.000 0.931 229 K CB -0.178 32.092 32.500 -0.383 0.000 0.714 229 K HN 0.255 nan 8.250 nan 0.000 0.440 230 K N 0.769 121.019 120.400 -0.250 0.000 2.026 230 K HA -0.125 4.335 4.320 0.235 0.000 0.208 230 K C 2.066 178.524 176.600 -0.237 0.000 1.048 230 K CA 1.329 57.504 56.287 -0.186 0.000 0.929 230 K CB -0.086 32.343 32.500 -0.119 0.000 0.713 230 K HN 0.106 nan 8.250 nan 0.000 0.439 231 A N 0.522 123.134 122.820 -0.347 0.000 1.969 231 A HA -0.109 4.352 4.320 0.235 0.000 0.218 231 A C 2.064 179.341 177.584 -0.510 0.000 1.169 231 A CA 2.030 53.813 52.037 -0.423 0.000 0.635 231 A CB -0.717 17.879 19.000 -0.674 0.000 0.810 231 A HN 0.629 nan 8.150 nan 0.000 0.445 232 T N -5.038 109.136 114.554 -0.633 0.000 3.057 232 T HA 0.389 4.880 4.350 0.235 0.000 0.254 232 T C 1.498 176.051 174.700 -0.245 0.000 1.094 232 T CA 1.140 62.959 62.100 -0.469 0.000 1.088 232 T CB 0.112 68.578 68.868 -0.670 0.000 0.934 232 T HN 1.647 nan 8.240 nan 0.000 0.497 233 G N 1.533 110.197 108.800 -0.226 0.000 2.159 233 G HA2 -0.071 4.030 3.960 0.235 0.000 0.256 233 G HA3 -0.071 4.030 3.960 0.235 0.000 0.256 233 G C 0.354 175.180 174.900 -0.122 0.000 0.977 233 G CA 0.022 45.040 45.100 -0.136 0.000 0.652 233 G HN 1.187 nan 8.290 nan 0.000 0.531 234 A N -0.612 122.106 122.820 -0.169 0.000 2.425 234 A HA 0.723 5.184 4.320 0.235 0.000 0.242 234 A C 0.839 178.384 177.584 -0.066 0.000 1.077 234 A CA 0.658 52.633 52.037 -0.104 0.000 0.781 234 A CB 0.724 19.653 19.000 -0.118 0.000 1.020 234 A HN 1.978 nan 8.150 nan 0.000 0.494 235 V N -1.491 118.417 119.914 -0.010 0.000 3.001 235 V HA 0.882 5.143 4.120 0.235 0.000 0.314 235 V C 0.348 176.481 176.094 0.064 0.000 1.099 235 V CA -0.621 61.689 62.300 0.016 0.000 0.989 235 V CB 1.103 32.935 31.823 0.015 0.000 1.040 235 V HN 1.801 nan 8.190 nan 0.000 0.434 236 A N 1.540 124.407 122.820 0.079 0.000 2.498 236 A HA 0.503 4.964 4.320 0.235 0.000 0.239 236 A C -0.153 177.486 177.584 0.092 0.000 1.068 236 A CA 0.516 52.616 52.037 0.105 0.000 0.766 236 A CB -0.155 18.900 19.000 0.092 0.000 1.003 236 A HN 1.179 nan 8.150 nan 0.000 0.497 237 D N 0.281 120.742 120.400 0.101 0.000 2.505 237 D HA 0.320 5.101 4.640 0.235 0.000 0.249 237 D C 0.840 177.161 176.300 0.035 0.000 1.082 237 D CA -0.492 53.563 54.000 0.093 0.000 0.839 237 D CB 1.272 42.179 40.800 0.180 0.000 1.317 237 D HN 0.516 nan 8.370 nan 0.000 0.497 238 N N 2.855 121.570 118.700 0.024 0.000 2.028 238 N HA -0.189 4.692 4.740 0.235 0.000 0.194 238 N C 1.040 176.526 175.510 -0.039 0.000 1.050 238 N CA 1.525 54.572 53.050 -0.006 0.000 0.848 238 N CB 0.026 38.514 38.487 0.001 0.000 1.038 238 N HN 0.329 nan 8.380 nan 0.000 0.423 239 N N -1.299 117.370 118.700 -0.051 0.000 2.289 239 N HA -0.090 4.791 4.740 0.235 0.000 0.184 239 N C 1.357 176.762 175.510 -0.176 0.000 1.016 239 N CA 1.661 54.657 53.050 -0.089 0.000 0.872 239 N CB -0.386 38.057 38.487 -0.072 0.000 0.973 239 N HN 0.624 nan 8.380 nan 0.000 0.433 240 T N -5.406 109.010 114.554 -0.230 0.000 2.978 240 T HA 0.300 4.791 4.350 0.235 0.000 0.248 240 T C 1.483 176.043 174.700 -0.233 0.000 1.018 240 T CA 0.616 62.508 62.100 -0.345 0.000 1.026 240 T CB 0.238 68.718 68.868 -0.646 0.000 1.032 240 T HN 0.170 nan 8.240 nan 0.000 0.485 241 G N 1.634 110.356 108.800 -0.129 0.000 2.155 241 G HA2 -0.199 3.901 3.960 0.235 0.000 0.257 241 G HA3 -0.199 3.901 3.960 0.235 0.000 0.257 241 G C -0.082 174.796 174.900 -0.036 0.000 0.983 241 G CA 0.596 45.651 45.100 -0.076 0.000 0.676 241 G HN 0.662 nan 8.290 nan 0.000 0.528 242 L N -0.338 120.867 121.223 -0.031 0.000 2.313 242 L HA 0.637 5.118 4.340 0.235 0.000 0.268 242 L C 1.187 178.172 176.870 0.193 0.000 1.010 242 L CA -1.338 53.554 54.840 0.087 0.000 0.814 242 L CB 1.361 43.452 42.059 0.054 0.000 1.304 242 L HN -0.020 nan 8.230 nan 0.000 0.441 243 L N 1.471 122.854 121.223 0.266 0.000 2.467 243 L HA 0.268 4.748 4.340 0.235 0.000 0.270 243 L C 0.206 177.223 176.870 0.244 0.000 1.205 243 L CA 0.222 55.208 54.840 0.243 0.000 0.828 243 L CB 0.381 42.590 42.059 0.250 0.000 1.101 243 L HN 0.557 nan 8.230 nan 0.000 0.479 244 R N 2.513 123.111 120.500 0.163 0.000 2.686 244 R HA 0.695 5.176 4.340 0.235 0.000 0.286 244 R C -1.517 174.792 176.300 0.014 0.000 0.969 244 R CA -0.689 55.457 56.100 0.076 0.000 0.898 244 R CB 1.420 31.759 30.300 0.064 0.000 1.183 244 R HN 0.540 nan 8.270 nan 0.000 0.456 245 L N 2.346 123.553 121.223 -0.027 0.000 2.342 245 L HA 0.468 4.949 4.340 0.235 0.000 0.271 245 L C 0.618 177.471 176.870 -0.028 0.000 1.008 245 L CA -1.013 53.825 54.840 -0.003 0.000 0.818 245 L CB 2.169 44.267 42.059 0.066 0.000 1.296 245 L HN 0.835 nan 8.230 nan 0.000 0.427 246 T N -2.698 111.854 114.554 -0.003 0.000 2.726 246 T HA 0.061 4.552 4.350 0.235 0.000 0.294 246 T C 1.127 175.849 174.700 0.037 0.000 1.013 246 T CA -0.292 61.809 62.100 0.000 0.000 0.996 246 T CB 0.944 69.815 68.868 0.005 0.000 1.016 246 T HN 0.619 nan 8.240 nan 0.000 0.529 247 T N 1.207 115.780 114.554 0.032 0.000 2.684 247 T HA -0.093 4.397 4.350 0.235 0.000 0.267 247 T C 2.364 177.116 174.700 0.086 0.000 1.036 247 T CA 1.668 63.809 62.100 0.069 0.000 1.148 247 T CB -0.952 67.939 68.868 0.040 0.000 0.863 247 T HN 0.791 nan 8.240 nan 0.000 0.436 248 A N 1.072 123.921 122.820 0.049 0.000 1.902 248 A HA -0.151 4.310 4.320 0.235 0.000 0.217 248 A C 2.253 179.857 177.584 0.033 0.000 1.181 248 A CA 1.560 53.618 52.037 0.034 0.000 0.623 248 A CB -0.624 18.386 19.000 0.017 0.000 0.818 248 A HN 0.557 nan 8.150 nan 0.000 0.443 249 Q N -2.213 117.612 119.800 0.042 0.000 2.167 249 Q HA -0.167 4.313 4.340 0.235 0.000 0.202 249 Q C 1.941 177.983 176.000 0.070 0.000 0.970 249 Q CA 1.578 57.403 55.803 0.036 0.000 0.855 249 Q CB -0.294 28.458 28.738 0.023 0.000 0.911 249 Q HN 0.836 nan 8.270 nan 0.000 0.438 250 Y N 0.816 121.118 120.300 0.002 0.000 2.200 250 Y HA -0.168 4.523 4.550 0.235 0.000 0.290 250 Y C 2.145 178.060 175.900 0.025 0.000 1.137 250 Y CA 1.175 59.286 58.100 0.018 0.000 1.163 250 Y CB -0.426 38.040 38.460 0.009 0.000 0.988 250 Y HN 0.065 nan 8.280 nan 0.000 0.518 251 A N 0.364 123.123 122.820 -0.101 0.000 1.978 251 A HA -0.212 4.249 4.320 0.235 0.000 0.220 251 A C 1.869 179.351 177.584 -0.170 0.000 1.170 251 A CA 1.916 53.853 52.037 -0.167 0.000 0.636 251 A CB -0.613 18.365 19.000 -0.037 0.000 0.810 251 A HN 0.596 nan 8.150 nan 0.000 0.448 252 N N -0.624 118.016 118.700 -0.100 0.000 2.336 252 N HA 0.074 4.955 4.740 0.235 0.000 0.189 252 N C 0.005 175.491 175.510 -0.040 0.000 1.113 252 N CA -0.100 52.916 53.050 -0.057 0.000 0.858 252 N CB -0.055 38.425 38.487 -0.012 0.000 0.970 252 N HN 0.406 nan 8.380 nan 0.000 0.471 253 L N 2.667 123.838 121.223 -0.086 0.000 2.513 253 L HA 0.006 4.487 4.340 0.235 0.000 0.272 253 L C 0.252 177.101 176.870 -0.035 0.000 1.187 253 L CA 0.375 55.224 54.840 0.016 0.000 0.895 253 L CB 0.395 42.456 42.059 0.003 0.000 1.147 253 L HN 0.002 nan 8.230 nan 0.000 0.483 254 Q N 2.972 122.740 119.800 -0.054 0.000 2.180 254 Q HA 0.389 4.870 4.340 0.235 0.000 0.241 254 Q C -0.039 175.820 176.000 -0.236 0.000 0.970 254 Q CA -0.652 54.975 55.803 -0.294 0.000 0.919 254 Q CB 0.988 29.322 28.738 -0.673 0.000 1.222 254 Q HN 0.712 nan 8.270 nan 0.000 0.482 255 S N 0.434 115.975 115.700 -0.265 0.000 2.579 255 S HA 0.227 4.838 4.470 0.235 0.000 0.275 255 S C 0.252 174.649 174.600 -0.337 0.000 1.345 255 S CA -0.416 57.577 58.200 -0.346 0.000 1.031 255 S CB 0.209 62.985 63.200 -0.707 0.000 0.892 255 S HN 0.282 nan 8.310 nan 0.000 0.529 256 L N 2.685 123.839 121.223 -0.114 0.000 2.292 256 L HA 0.450 4.930 4.340 0.235 0.000 0.284 256 L C -1.034 175.776 176.870 -0.101 0.000 1.065 256 L CA -0.270 54.586 54.840 0.026 0.000 0.806 256 L CB 0.396 42.596 42.059 0.236 0.000 1.175 256 L HN 0.541 nan 8.230 nan 0.000 0.431 257 F N 2.908 122.926 119.950 0.114 0.000 2.402 257 F HA 0.418 5.086 4.527 0.235 0.000 0.355 257 F C -0.221 175.627 175.800 0.080 0.000 1.123 257 F CA -0.395 57.701 58.000 0.161 0.000 1.021 257 F CB 0.906 39.948 39.000 0.070 0.000 1.160 257 F HN 0.151 nan 8.300 nan 0.000 0.451 258 F N 1.319 121.414 119.950 0.242 0.000 2.415 258 F HA 0.412 5.081 4.527 0.236 0.000 0.348 258 F C 0.500 176.408 175.800 0.179 0.000 1.119 258 F CA -0.778 57.308 58.000 0.143 0.000 1.069 258 F CB 1.591 40.661 39.000 0.117 0.000 1.124 258 F HN 0.246 nan 8.300 nan 0.000 0.472 259 T N 5.805 120.495 114.554 0.227 0.000 2.743 259 T HA 0.655 5.146 4.350 0.235 0.000 0.292 259 T C -0.235 174.572 174.700 0.178 0.000 0.972 259 T CA -0.271 61.938 62.100 0.183 0.000 0.967 259 T CB 0.069 68.993 68.868 0.093 0.000 0.926 259 T HN 0.308 nan 8.240 nan 0.000 0.459 260 I N 1.700 122.423 120.570 0.255 0.000 2.534 260 I HA 0.469 4.780 4.170 0.235 0.000 0.288 260 I C 0.938 177.182 176.117 0.211 0.000 1.077 260 I CA -0.830 60.585 61.300 0.192 0.000 1.051 260 I CB 1.979 40.046 38.000 0.112 0.000 1.234 260 I HN 0.797 nan 8.210 nan 0.000 0.425 261 G N 3.952 112.832 108.800 0.133 0.000 2.225 261 G HA2 -0.130 3.971 3.960 0.235 0.000 0.267 261 G HA3 -0.130 3.971 3.960 0.235 0.000 0.267 261 G C 1.001 175.963 174.900 0.103 0.000 1.024 261 G CA 0.622 45.794 45.100 0.119 0.000 0.784 261 G HN 1.698 nan 8.290 nan 0.000 0.507 262 G N -2.496 106.357 108.800 0.088 0.000 2.179 262 G HA2 -0.191 3.910 3.960 0.235 0.000 0.260 262 G HA3 -0.191 3.910 3.960 0.235 0.000 0.260 262 G C 0.173 175.091 174.900 0.030 0.000 0.977 262 G CA 1.156 46.288 45.100 0.053 0.000 0.641 262 G HN 1.142 nan 8.290 nan 0.000 0.533 263 Q N 0.115 119.939 119.800 0.041 0.000 2.348 263 Q HA 0.617 5.098 4.340 0.235 0.000 0.271 263 Q C -0.344 175.581 176.000 -0.124 0.000 1.067 263 Q CA -0.315 55.432 55.803 -0.094 0.000 0.839 263 Q CB 1.680 30.294 28.738 -0.207 0.000 1.354 263 Q HN 0.169 nan 8.270 nan 0.000 0.447 264 T N 2.054 116.477 114.554 -0.219 0.000 2.771 264 T HA 0.522 5.012 4.350 0.235 0.000 0.291 264 T C -0.609 173.879 174.700 -0.353 0.000 0.954 264 T CA -0.068 61.974 62.100 -0.096 0.000 1.045 264 T CB -0.042 68.829 68.868 0.005 0.000 0.917 264 T HN 0.176 nan 8.240 nan 0.000 0.484 265 F N 2.020 122.048 119.950 0.130 0.000 2.444 265 F HA 0.363 5.031 4.527 0.236 0.000 0.342 265 F C 0.694 176.610 175.800 0.194 0.000 1.121 265 F CA -1.029 56.981 58.000 0.018 0.000 0.997 265 F CB 1.422 40.153 39.000 -0.447 0.000 1.130 265 F HN 0.476 nan 8.300 nan 0.000 0.454 266 E N 4.132 124.567 120.200 0.391 0.000 2.055 266 E HA 0.329 4.820 4.350 0.235 0.000 0.274 266 E C -1.414 175.342 176.600 0.260 0.000 0.949 266 E CA -0.893 55.620 56.400 0.189 0.000 0.775 266 E CB 0.968 30.721 29.700 0.090 0.000 1.097 266 E HN 0.579 nan 8.360 nan 0.000 0.404 267 L N 5.826 127.196 121.223 0.246 0.000 2.312 267 L HA 0.206 4.687 4.340 0.235 0.000 0.287 267 L C 0.206 177.129 176.870 0.089 0.000 1.091 267 L CA 0.013 54.991 54.840 0.231 0.000 0.846 267 L CB 0.618 42.916 42.059 0.399 0.000 1.219 267 L HN 0.583 nan 8.230 nan 0.000 0.439 268 T N 1.414 115.990 114.554 0.038 0.000 2.726 268 T HA 0.395 4.885 4.350 0.235 0.000 0.294 268 T C 1.476 176.222 174.700 0.077 0.000 1.013 268 T CA -0.095 62.008 62.100 0.006 0.000 0.996 268 T CB 0.899 69.768 68.868 0.003 0.000 1.016 268 T HN 0.643 nan 8.240 nan 0.000 0.529 269 A N 0.911 123.766 122.820 0.057 0.000 1.892 269 A HA -0.197 4.264 4.320 0.235 0.000 0.218 269 A C 2.407 180.153 177.584 0.271 0.000 1.188 269 A CA 2.025 54.139 52.037 0.128 0.000 0.631 269 A CB -1.345 17.621 19.000 -0.057 0.000 0.822 269 A HN 0.986 nan 8.150 nan 0.000 0.447 270 N N 0.145 118.982 118.700 0.228 0.000 2.188 270 N HA -0.104 4.777 4.740 0.235 0.000 0.184 270 N C 1.823 177.430 175.510 0.162 0.000 1.018 270 N CA 1.221 54.424 53.050 0.255 0.000 0.858 270 N CB -0.198 38.394 38.487 0.174 0.000 0.989 270 N HN 0.394 nan 8.380 nan 0.000 0.426 271 A N 0.618 123.510 122.820 0.121 0.000 2.121 271 A HA -0.095 4.366 4.320 0.235 0.000 0.218 271 A C 1.884 179.561 177.584 0.155 0.000 1.154 271 A CA 0.882 52.974 52.037 0.090 0.000 0.679 271 A CB -0.256 18.770 19.000 0.043 0.000 0.795 271 A HN 0.453 nan 8.150 nan 0.000 0.458 272 Q N -0.514 119.419 119.800 0.222 0.000 2.444 272 Q HA 0.229 4.710 4.340 0.235 0.000 0.206 272 Q C 0.389 176.560 176.000 0.286 0.000 0.948 272 Q CA 0.156 56.129 55.803 0.283 0.000 0.946 272 Q CB -0.136 28.817 28.738 0.358 0.000 1.027 272 Q HN 0.918 nan 8.270 nan 0.000 0.513 273 I N -3.856 116.854 120.570 0.233 0.000 2.693 273 I HA 0.382 4.692 4.170 0.235 0.000 0.303 273 I C -0.490 175.756 176.117 0.215 0.000 1.025 273 I CA -1.190 60.241 61.300 0.219 0.000 1.086 273 I CB 1.546 39.602 38.000 0.093 0.000 1.268 273 I HN -0.006 nan 8.210 nan 0.000 0.440 274 W N 6.515 127.880 121.300 0.107 0.000 2.181 274 W HA 0.283 5.082 4.660 0.233 0.000 0.335 274 W C -2.314 174.236 176.519 0.051 0.000 1.310 274 W CA -1.610 55.788 57.345 0.089 0.000 1.226 274 W CB 0.859 30.392 29.460 0.122 0.000 1.155 274 W HN 0.381 nan 8.180 nan 0.000 0.565 275 P HA -0.020 nan 4.420 nan 0.000 0.260 275 P C 0.357 177.664 177.300 0.012 0.000 1.207 275 P CA 0.752 63.708 63.100 -0.239 0.000 0.780 275 P CB 0.284 31.744 31.700 -0.399 0.000 0.789 276 R N 3.223 123.756 120.500 0.056 0.000 2.148 276 R HA -0.106 4.375 4.340 0.235 0.000 0.227 276 R C 1.987 178.352 176.300 0.109 0.000 1.103 276 R CA 1.205 57.377 56.100 0.119 0.000 0.983 276 R CB -0.319 29.996 30.300 0.025 0.000 0.874 276 R HN 0.582 nan 8.270 nan 0.000 0.451 277 N N 1.005 119.738 118.700 0.055 0.000 2.512 277 N HA -0.135 4.746 4.740 0.235 0.000 0.183 277 N C 0.958 176.514 175.510 0.077 0.000 1.073 277 N CA 0.954 54.033 53.050 0.049 0.000 0.911 277 N CB 0.104 38.600 38.487 0.014 0.000 0.964 277 N HN 0.279 nan 8.380 nan 0.000 0.447 278 L N 0.023 121.324 121.223 0.130 0.000 2.910 278 L HA 0.272 4.753 4.340 0.235 0.000 0.252 278 L C 0.967 178.086 176.870 0.414 0.000 1.195 278 L CA -0.309 54.662 54.840 0.219 0.000 1.003 278 L CB -0.009 42.133 42.059 0.139 0.000 1.328 278 L HN -0.130 nan 8.230 nan 0.000 0.540 279 N N 0.595 119.493 118.700 0.329 0.000 2.272 279 N HA -0.161 4.719 4.740 0.235 0.000 0.185 279 N C 2.024 177.566 175.510 0.053 0.000 1.014 279 N CA 1.958 55.162 53.050 0.256 0.000 0.870 279 N CB -0.152 38.508 38.487 0.288 0.000 0.975 279 N HN 0.429 nan 8.380 nan 0.000 0.433 280 T N -2.236 112.364 114.554 0.076 0.000 2.962 280 T HA 0.097 4.587 4.350 0.235 0.000 0.270 280 T C 1.907 176.596 174.700 -0.018 0.000 1.088 280 T CA 0.919 63.024 62.100 0.009 0.000 1.127 280 T CB -0.241 68.641 68.868 0.024 0.000 0.883 280 T HN 0.153 nan 8.240 nan 0.000 0.493 281 A N 2.050 124.896 122.820 0.043 0.000 2.019 281 A HA 0.169 4.629 4.320 0.235 0.000 0.219 281 A C 2.060 179.569 177.584 -0.124 0.000 1.164 281 A CA 1.358 53.419 52.037 0.040 0.000 0.644 281 A CB -0.671 18.461 19.000 0.219 0.000 0.805 281 A HN 0.819 nan 8.150 nan 0.000 0.449 282 I N -5.297 115.075 120.570 -0.330 0.000 3.974 282 I HA 0.581 4.892 4.170 0.235 0.000 0.334 282 I C 1.036 176.901 176.117 -0.421 0.000 1.437 282 I CA 0.361 61.340 61.300 -0.535 0.000 1.113 282 I CB 0.136 37.504 38.000 -1.053 0.000 1.063 282 I HN 0.286 nan 8.210 nan 0.000 0.400 283 G N 0.131 108.765 108.800 -0.277 0.000 2.157 283 G HA2 -0.153 3.948 3.960 0.235 0.000 0.248 283 G HA3 -0.153 3.948 3.960 0.235 0.000 0.248 283 G C 0.555 175.319 174.900 -0.227 0.000 0.979 283 G CA -0.222 44.751 45.100 -0.211 0.000 0.650 283 G HN 0.927 nan 8.290 nan 0.000 0.529 284 G N -0.272 108.349 108.800 -0.297 0.000 2.535 284 G HA2 0.754 4.854 3.960 0.235 0.000 0.303 284 G HA3 0.754 4.854 3.960 0.235 0.000 0.303 284 G C 0.385 175.321 174.900 0.060 0.000 1.237 284 G CA 0.666 45.622 45.100 -0.240 0.000 0.986 284 G HN 1.498 nan 8.290 nan 0.000 0.494 285 S N -1.111 114.726 115.700 0.228 0.000 2.638 285 S HA 0.755 5.365 4.470 0.235 0.000 0.298 285 S C 0.305 174.997 174.600 0.154 0.000 1.111 285 S CA -0.165 58.122 58.200 0.146 0.000 1.027 285 S CB 1.625 64.897 63.200 0.119 0.000 1.064 285 S HN 1.303 nan 8.310 nan 0.000 0.525 286 A N 1.140 124.015 122.820 0.091 0.000 2.406 286 A HA 0.563 5.024 4.320 0.235 0.000 0.243 286 A C 0.943 178.551 177.584 0.041 0.000 1.082 286 A CA 0.040 52.119 52.037 0.070 0.000 0.786 286 A CB -0.950 18.077 19.000 0.045 0.000 1.029 286 A HN 1.836 nan 8.150 nan 0.000 0.495 287 S N -0.520 115.191 115.700 0.019 0.000 3.641 287 S HA -0.128 4.483 4.470 0.235 0.000 0.346 287 S C 0.185 174.751 174.600 -0.056 0.000 1.074 287 S CA 0.991 59.182 58.200 -0.015 0.000 1.026 287 S CB -1.904 61.293 63.200 -0.006 0.000 0.908 287 S HN 1.115 nan 8.310 nan 0.000 0.479 288 S N 0.008 115.653 115.700 -0.092 0.000 2.548 288 S HA 0.648 5.259 4.470 0.235 0.000 0.286 288 S C -0.141 174.210 174.600 -0.415 0.000 1.098 288 S CA -0.774 57.269 58.200 -0.263 0.000 0.930 288 S CB 2.229 65.241 63.200 -0.313 0.000 1.070 288 S HN 0.190 nan 8.310 nan 0.000 0.480 289 V N 3.385 122.994 119.914 -0.508 0.000 2.347 289 V HA 0.453 4.714 4.120 0.235 0.000 0.280 289 V C -1.483 174.324 176.094 -0.478 0.000 1.021 289 V CA -0.429 61.631 62.300 -0.401 0.000 0.847 289 V CB 0.133 31.791 31.823 -0.275 0.000 0.990 289 V HN 0.808 nan 8.190 nan 0.000 0.444 290 Y N 4.428 124.770 120.300 0.070 0.000 2.429 290 Y HA 0.660 5.351 4.550 0.235 0.000 0.342 290 Y C 0.101 176.107 175.900 0.177 0.000 1.004 290 Y CA -0.970 57.191 58.100 0.102 0.000 1.075 290 Y CB 1.578 40.070 38.460 0.052 0.000 1.214 290 Y HN 0.403 nan 8.280 nan 0.000 0.455 291 L N 4.051 125.483 121.223 0.348 0.000 2.343 291 L HA 0.351 4.832 4.340 0.235 0.000 0.275 291 L C 0.618 177.697 176.870 0.348 0.000 1.056 291 L CA -0.815 54.233 54.840 0.346 0.000 0.804 291 L CB 1.200 43.485 42.059 0.376 0.000 1.203 291 L HN 0.697 nan 8.230 nan 0.000 0.440 292 I N -0.089 120.684 120.570 0.338 0.000 3.956 292 I HA 0.171 4.482 4.170 0.235 0.000 0.333 292 I C 0.265 176.534 176.117 0.254 0.000 1.302 292 I CA -0.155 61.333 61.300 0.313 0.000 1.122 292 I CB -0.083 38.116 38.000 0.332 0.000 1.013 292 I HN 0.103 nan 8.210 nan 0.000 0.405 293 V N 2.730 122.789 119.914 0.241 0.000 2.455 293 V HA 0.728 4.989 4.120 0.235 0.000 0.273 293 V C 0.941 177.208 176.094 0.288 0.000 1.045 293 V CA 0.103 62.486 62.300 0.138 0.000 0.976 293 V CB 0.157 31.822 31.823 -0.263 0.000 0.993 293 V HN 0.515 nan 8.190 nan 0.000 0.475 294 G N 2.907 111.825 108.800 0.196 0.000 2.816 294 G HA2 0.466 4.567 3.960 0.235 0.000 0.288 294 G HA3 0.466 4.567 3.960 0.235 0.000 0.288 294 G C -1.417 173.285 174.900 -0.330 0.000 1.334 294 G CA -0.491 44.615 45.100 0.010 0.000 0.978 294 G HN 0.522 nan 8.290 nan 0.000 0.493 295 D N 0.070 119.958 120.400 -0.854 0.000 2.280 295 D HA 0.134 4.915 4.640 0.235 0.000 0.243 295 D C 1.308 177.423 176.300 -0.308 0.000 1.129 295 D CA -0.612 52.916 54.000 -0.787 0.000 0.848 295 D CB 1.802 41.965 40.800 -1.063 0.000 1.107 295 D HN 0.089 nan 8.370 nan 0.000 0.471 296 L N 4.397 125.531 121.223 -0.148 0.000 2.191 296 L HA 0.057 4.538 4.340 0.235 0.000 0.212 296 L C 1.604 178.425 176.870 -0.082 0.000 1.103 296 L CA 2.058 56.850 54.840 -0.080 0.000 0.769 296 L CB -0.473 41.567 42.059 -0.031 0.000 0.908 296 L HN 0.808 nan 8.230 nan 0.000 0.438 297 G N -1.204 107.540 108.800 -0.092 0.000 2.141 297 G HA2 -0.209 3.892 3.960 0.235 0.000 0.231 297 G HA3 -0.209 3.892 3.960 0.235 0.000 0.231 297 G C 0.198 175.076 174.900 -0.036 0.000 0.984 297 G CA 0.389 45.449 45.100 -0.067 0.000 0.660 297 G HN 0.895 nan 8.290 nan 0.000 0.525 298 S N -0.842 114.843 115.700 -0.025 0.000 2.556 298 S HA 0.683 5.294 4.470 0.235 0.000 0.271 298 S C -1.195 173.409 174.600 0.007 0.000 1.135 298 S CA -0.924 57.270 58.200 -0.010 0.000 0.858 298 S CB 2.613 65.802 63.200 -0.018 0.000 1.114 298 S HN 0.053 nan 8.310 nan 0.000 0.468 299 D N 2.231 122.640 120.400 0.014 0.000 2.329 299 D HA 0.431 5.211 4.640 0.235 0.000 0.246 299 D C 0.648 176.965 176.300 0.027 0.000 1.111 299 D CA -0.024 53.993 54.000 0.028 0.000 0.941 299 D CB 1.407 42.223 40.800 0.026 0.000 1.169 299 D HN 0.730 nan 8.370 nan 0.000 0.441 300 S N -0.663 115.061 115.700 0.040 0.000 2.576 300 S HA 0.404 5.015 4.470 0.235 0.000 0.272 300 S C 1.203 175.821 174.600 0.031 0.000 1.352 300 S CA 0.140 58.366 58.200 0.043 0.000 1.021 300 S CB 1.086 64.320 63.200 0.058 0.000 0.887 300 S HN 0.852 nan 8.310 nan 0.000 0.542 301 G N 0.964 109.781 108.800 0.028 0.000 2.159 301 G HA2 -0.197 3.904 3.960 0.235 0.000 0.227 301 G HA3 -0.197 3.904 3.960 0.235 0.000 0.227 301 G C 0.179 175.085 174.900 0.009 0.000 0.986 301 G CA 0.212 45.325 45.100 0.020 0.000 0.651 301 G HN 0.746 nan 8.290 nan 0.000 0.523 302 E N -0.030 120.170 120.200 0.001 0.000 2.463 302 E HA 0.383 4.874 4.350 0.235 0.000 0.193 302 E C 1.819 178.408 176.600 -0.018 0.000 1.041 302 E CA 0.266 56.661 56.400 -0.008 0.000 0.879 302 E CB 0.135 29.827 29.700 -0.014 0.000 0.997 302 E HN 1.340 nan 8.360 nan 0.000 0.478 303 G N 1.842 110.631 108.800 -0.019 0.000 2.162 303 G HA2 -0.298 3.803 3.960 0.235 0.000 0.260 303 G HA3 -0.298 3.803 3.960 0.235 0.000 0.260 303 G C 0.109 174.967 174.900 -0.070 0.000 0.976 303 G CA 0.475 45.559 45.100 -0.028 0.000 0.655 303 G HN 0.336 nan 8.290 nan 0.000 0.533 304 L N -0.148 121.012 121.223 -0.106 0.000 2.727 304 L HA 0.457 4.937 4.340 0.235 0.000 0.255 304 L C -1.003 175.754 176.870 -0.189 0.000 0.983 304 L CA -0.529 54.187 54.840 -0.207 0.000 0.945 304 L CB 1.122 43.067 42.059 -0.191 0.000 1.242 304 L HN -0.016 nan 8.230 nan 0.000 0.449 305 D N 3.692 123.956 120.400 -0.226 0.000 2.500 305 D HA 0.252 5.032 4.640 0.235 0.000 0.217 305 D C -0.680 175.663 176.300 0.073 0.000 1.159 305 D CA 0.556 54.532 54.000 -0.041 0.000 0.828 305 D CB 0.609 41.446 40.800 0.061 0.000 1.039 305 D HN 0.298 nan 8.370 nan 0.000 0.512 306 F N -0.963 118.972 119.950 -0.026 0.000 2.693 306 F HA 0.566 5.233 4.527 0.234 0.000 0.309 306 F C -1.879 173.895 175.800 -0.045 0.000 1.129 306 F CA -1.423 56.563 58.000 -0.023 0.000 0.948 306 F CB 1.040 40.038 39.000 -0.004 0.000 1.315 306 F HN -0.346 nan 8.300 nan 0.000 0.447 307 I N 2.810 123.500 120.570 0.199 0.000 2.468 307 I HA 0.284 4.595 4.170 0.235 0.000 0.284 307 I C -1.136 175.082 176.117 0.167 0.000 1.038 307 I CA -0.805 60.562 61.300 0.111 0.000 1.083 307 I CB 1.756 39.771 38.000 0.024 0.000 1.223 307 I HN 0.483 nan 8.210 nan 0.000 0.443 308 N N 5.431 124.203 118.700 0.119 0.000 2.415 308 N HA 0.281 5.162 4.740 0.235 0.000 0.250 308 N C 0.261 175.787 175.510 0.027 0.000 1.127 308 N CA 0.030 52.978 53.050 -0.169 0.000 0.945 308 N CB 1.507 39.562 38.487 -0.720 0.000 1.196 308 N HN 0.799 nan 8.380 nan 0.000 0.499 309 G N 0.337 109.220 108.800 0.138 0.000 2.583 309 G HA2 0.243 4.344 3.960 0.235 0.000 0.280 309 G HA3 0.243 4.344 3.960 0.235 0.000 0.280 309 G C 1.123 176.194 174.900 0.286 0.000 1.376 309 G CA -0.669 44.551 45.100 0.200 0.000 1.043 309 G HN 0.531 nan 8.290 nan 0.000 0.538 310 L N -0.244 121.162 121.223 0.304 0.000 2.081 310 L HA -0.151 4.329 4.340 0.235 0.000 0.212 310 L C 3.030 180.097 176.870 0.328 0.000 1.080 310 L CA 2.681 57.760 54.840 0.398 0.000 0.754 310 L CB -0.448 41.794 42.059 0.305 0.000 0.893 310 L HN 0.704 nan 8.230 nan 0.000 0.433 311 T N -3.263 111.443 114.554 0.254 0.000 2.951 311 T HA -0.224 4.267 4.350 0.235 0.000 0.268 311 T C 1.612 176.446 174.700 0.224 0.000 1.073 311 T CA 1.210 63.428 62.100 0.198 0.000 1.134 311 T CB -0.737 68.250 68.868 0.197 0.000 0.884 311 T HN 0.456 nan 8.240 nan 0.000 0.479 312 F N 1.824 121.845 119.950 0.117 0.000 2.187 312 F HA 0.296 4.963 4.527 0.233 0.000 0.295 312 F C 1.827 177.715 175.800 0.148 0.000 1.091 312 F CA 0.758 58.815 58.000 0.095 0.000 1.308 312 F CB -0.212 38.780 39.000 -0.014 0.000 1.030 312 F HN 0.017 nan 8.300 nan 0.000 0.487 313 L N 0.151 121.567 121.223 0.321 0.000 2.376 313 L HA -0.105 4.376 4.340 0.235 0.000 0.219 313 L C 1.944 178.893 176.870 0.131 0.000 1.133 313 L CA 0.822 55.770 54.840 0.179 0.000 0.816 313 L CB -0.698 41.428 42.059 0.110 0.000 0.933 313 L HN 0.186 nan 8.230 nan 0.000 0.449 314 E N 0.058 120.362 120.200 0.174 0.000 2.333 314 E HA -0.153 4.338 4.350 0.235 0.000 0.198 314 E C 1.672 178.225 176.600 -0.077 0.000 1.007 314 E CA 0.560 57.014 56.400 0.090 0.000 0.845 314 E CB 0.177 29.907 29.700 0.050 0.000 0.766 314 E HN 0.338 nan 8.360 nan 0.000 0.507 315 R N -0.649 119.700 120.500 -0.253 0.000 2.404 315 R HA 0.201 4.682 4.340 0.235 0.000 0.237 315 R C -0.403 175.281 176.300 -1.026 0.000 0.907 315 R CA 0.206 55.939 56.100 -0.612 0.000 1.063 315 R CB 0.595 30.419 30.300 -0.794 0.000 1.134 315 R HN -0.002 nan 8.270 nan 0.000 0.529 316 F N -0.658 119.167 119.950 -0.208 0.000 2.569 316 F HA 0.267 4.934 4.527 0.233 0.000 0.312 316 F C -0.197 175.553 175.800 -0.082 0.000 1.109 316 F CA -1.783 56.105 58.000 -0.186 0.000 0.919 316 F CB 1.015 39.753 39.000 -0.437 0.000 1.211 316 F HN -0.197 nan 8.300 nan 0.000 0.446 317 Y N 2.563 122.865 120.300 0.003 0.000 2.346 317 Y HA 0.487 5.177 4.550 0.234 0.000 0.330 317 Y C 0.146 175.927 175.900 -0.198 0.000 1.178 317 Y CA -0.433 57.616 58.100 -0.085 0.000 1.331 317 Y CB 0.798 39.239 38.460 -0.031 0.000 1.253 317 Y HN 0.585 nan 8.280 nan 0.000 0.529 318 S N 4.244 119.524 115.700 -0.701 0.000 2.536 318 S HA 0.820 5.431 4.470 0.235 0.000 0.287 318 S C -1.647 172.368 174.600 -0.975 0.000 1.101 318 S CA -0.926 56.825 58.200 -0.750 0.000 0.950 318 S CB 1.601 64.449 63.200 -0.586 0.000 1.056 318 S HN 0.450 nan 8.310 nan 0.000 0.481 319 V N 2.780 122.118 119.914 -0.959 0.000 2.483 319 V HA 0.411 4.671 4.120 0.235 0.000 0.297 319 V C -1.707 173.854 176.094 -0.888 0.000 1.027 319 V CA -0.648 61.222 62.300 -0.717 0.000 0.855 319 V CB 0.915 32.523 31.823 -0.360 0.000 0.995 319 V HN 0.944 nan 8.190 nan 0.000 0.424 320 Y N 2.296 122.236 120.300 -0.600 0.000 2.721 320 Y HA 0.439 5.133 4.550 0.240 0.000 0.328 320 Y C 0.214 175.766 175.900 -0.579 0.000 1.003 320 Y CA -0.824 56.607 58.100 -1.114 0.000 1.275 320 Y CB 0.928 38.377 38.460 -1.685 0.000 1.097 320 Y HN 0.575 nan 8.280 nan 0.000 0.514 321 D N 1.769 122.125 120.400 -0.073 0.000 2.443 321 D HA 0.145 4.926 4.640 0.235 0.000 0.221 321 D C 0.733 177.226 176.300 0.321 0.000 1.097 321 D CA 0.037 54.101 54.000 0.107 0.000 0.865 321 D CB 1.239 42.058 40.800 0.031 0.000 1.034 321 D HN 0.506 nan 8.370 nan 0.000 0.511 322 T N 1.740 116.495 114.554 0.334 0.000 2.812 322 T HA -0.106 4.385 4.350 0.235 0.000 0.264 322 T C 1.781 176.509 174.700 0.046 0.000 1.042 322 T CA 1.233 63.482 62.100 0.249 0.000 1.140 322 T CB -0.016 68.974 68.868 0.203 0.000 0.870 322 T HN 0.403 nan 8.240 nan 0.000 0.445 323 T N 2.574 117.095 114.554 -0.056 0.000 2.665 323 T HA -0.106 4.385 4.350 0.235 0.000 0.268 323 T C 1.720 176.380 174.700 -0.067 0.000 1.035 323 T CA 1.099 63.122 62.100 -0.128 0.000 1.151 323 T CB -0.225 68.513 68.868 -0.218 0.000 0.862 323 T HN 0.327 nan 8.240 nan 0.000 0.438 324 N N 0.374 119.046 118.700 -0.046 0.000 2.280 324 N HA 0.050 4.931 4.740 0.235 0.000 0.192 324 N C -0.266 175.242 175.510 -0.003 0.000 1.109 324 N CA 0.132 53.153 53.050 -0.048 0.000 0.855 324 N CB 0.309 38.730 38.487 -0.110 0.000 0.974 324 N HN 0.185 nan 8.380 nan 0.000 0.482 325 K N 1.176 121.602 120.400 0.044 0.000 3.451 325 K HA -0.212 4.249 4.320 0.235 0.000 0.273 325 K C -0.068 176.596 176.600 0.106 0.000 0.944 325 K CA 0.645 56.970 56.287 0.064 0.000 0.734 325 K CB -1.392 31.106 32.500 -0.003 0.000 1.437 325 K HN 0.632 nan 8.250 nan 0.000 0.454 326 R N -1.122 119.494 120.500 0.193 0.000 2.764 326 R HA 0.731 5.212 4.340 0.235 0.000 0.270 326 R C -1.182 175.278 176.300 0.266 0.000 1.014 326 R CA -1.261 54.953 56.100 0.191 0.000 0.904 326 R CB 1.440 31.798 30.300 0.098 0.000 1.236 326 R HN 0.061 nan 8.270 nan 0.000 0.466 327 L N 0.689 122.034 121.223 0.203 0.000 2.385 327 L HA 0.757 5.237 4.340 0.235 0.000 0.273 327 L C -0.774 176.062 176.870 -0.057 0.000 0.990 327 L CA -0.352 54.492 54.840 0.007 0.000 0.821 327 L CB 2.314 44.366 42.059 -0.012 0.000 1.279 327 L HN 0.927 nan 8.230 nan 0.000 0.412 328 G N 4.110 112.722 108.800 -0.314 0.000 2.420 328 G HA2 0.658 4.758 3.960 0.235 0.000 0.331 328 G HA3 0.658 4.758 3.960 0.235 0.000 0.331 328 G C -1.955 172.581 174.900 -0.607 0.000 1.168 328 G CA -0.469 44.200 45.100 -0.720 0.000 0.936 328 G HN 0.509 nan 8.290 nan 0.000 0.479 329 L N 0.667 121.569 121.223 -0.534 0.000 2.409 329 L HA 0.894 5.375 4.340 0.235 0.000 0.262 329 L C -0.212 176.543 176.870 -0.191 0.000 0.992 329 L CA -0.465 54.101 54.840 -0.457 0.000 0.817 329 L CB 2.253 43.822 42.059 -0.816 0.000 1.350 329 L HN 0.917 nan 8.230 nan 0.000 0.411 330 A N 0.736 123.561 122.820 0.009 0.000 2.572 330 A HA 0.723 5.184 4.320 0.235 0.000 0.295 330 A C -0.441 177.392 177.584 0.415 0.000 1.072 330 A CA -0.053 52.123 52.037 0.232 0.000 0.691 330 A CB 1.202 20.206 19.000 0.007 0.000 1.291 330 A HN 0.769 nan 8.150 nan 0.000 0.404 331 T N -0.340 114.479 114.554 0.442 0.000 2.734 331 T HA 0.520 5.011 4.350 0.235 0.000 0.314 331 T C 0.569 175.370 174.700 0.168 0.000 1.057 331 T CA 0.646 62.924 62.100 0.298 0.000 1.047 331 T CB 0.542 69.535 68.868 0.209 0.000 0.991 331 T HN 1.938 nan 8.240 nan 0.000 0.540 332 T N -2.994 111.582 114.554 0.037 0.000 2.838 332 T HA 0.491 4.981 4.350 0.235 0.000 0.292 332 T C 1.311 175.975 174.700 -0.060 0.000 1.113 332 T CA -0.223 61.894 62.100 0.028 0.000 1.008 332 T CB 1.267 70.190 68.868 0.091 0.000 1.259 332 T HN 0.843 nan 8.240 nan 0.000 0.520 333 S N -0.353 115.266 115.700 -0.135 0.000 2.507 333 S HA 0.027 4.638 4.470 0.235 0.000 0.235 333 S C 0.896 175.210 174.600 -0.477 0.000 0.988 333 S CA 0.451 58.453 58.200 -0.330 0.000 0.944 333 S CB -0.918 62.001 63.200 -0.467 0.000 0.762 333 S HN 0.612 nan 8.310 nan 0.000 0.526 334 F N 1.482 121.377 119.950 -0.092 0.000 2.695 334 F HA 0.296 4.965 4.527 0.237 0.000 0.303 334 F C 2.290 177.992 175.800 -0.163 0.000 1.091 334 F CA -0.076 57.861 58.000 -0.104 0.000 1.300 334 F CB -0.549 38.399 39.000 -0.087 0.000 1.071 334 F HN 0.097 nan 8.300 nan 0.000 0.578 335 T N -0.693 113.802 114.554 -0.098 0.000 2.699 335 T HA -0.206 4.285 4.350 0.235 0.000 0.268 335 T C 1.964 176.580 174.700 -0.139 0.000 1.036 335 T CA 2.205 64.155 62.100 -0.251 0.000 1.147 335 T CB -0.517 68.178 68.868 -0.288 0.000 0.862 335 T HN 0.356 nan 8.240 nan 0.000 0.446 336 T N -0.308 114.199 114.554 -0.079 0.000 3.206 336 T HA 0.652 5.142 4.350 0.235 0.000 0.253 336 T C 0.566 175.256 174.700 -0.016 0.000 1.042 336 T CA -0.157 61.917 62.100 -0.042 0.000 0.931 336 T CB -0.265 68.580 68.868 -0.038 0.000 1.029 336 T HN 0.360 nan 8.240 nan 0.000 0.564 337 A N 1.811 124.638 122.820 0.011 0.000 2.466 337 A HA 0.478 4.939 4.320 0.235 0.000 0.238 337 A C 1.293 178.906 177.584 0.047 0.000 1.074 337 A CA 0.185 52.254 52.037 0.053 0.000 0.774 337 A CB 0.071 19.163 19.000 0.153 0.000 1.015 337 A HN 0.648 nan 8.150 nan 0.000 0.498 338 T N -2.060 112.524 114.554 0.051 0.000 3.296 338 T HA 0.210 4.701 4.350 0.235 0.000 0.285 338 T C 0.928 175.659 174.700 0.051 0.000 1.014 338 T CA 0.408 62.545 62.100 0.061 0.000 0.920 338 T CB -0.547 68.357 68.868 0.060 0.000 1.143 338 T HN 0.913 nan 8.240 nan 0.000 0.522 339 S N 0.934 116.659 115.700 0.040 0.000 2.461 339 S HA 0.067 4.677 4.470 0.235 0.000 0.228 339 S C 0.964 175.558 174.600 -0.010 0.000 1.005 339 S CA -0.270 57.941 58.200 0.018 0.000 0.942 339 S CB -0.442 62.770 63.200 0.019 0.000 0.776 339 S HN 0.480 nan 8.310 nan 0.000 0.514 340 N N 0.000 118.691 118.700 -0.015 0.000 1.763 340 N HA 0.000 4.881 4.740 0.235 0.000 0.220 340 N CA 0.000 53.025 53.050 -0.041 0.000 0.885 340 N CB 0.000 38.466 38.487 -0.035 0.000 1.341 340 N HN 0.000 nan 8.380 nan 0.000 0.667