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 2x8k_1_B DATA FIRST_RESID 9 DATA SEQUENCE KVFTMMYDGQ DLTDYFLVQE VRGRSVYSIE MGKRTIAGVD GGVITTESLP DATA SEQUENCE ARELEVDAIV FGDGTETDLR RRIEYLNFLL HRDTDVPITF SDEPSRTYYG DATA SEQUENCE RYEFATEGDX XXGFHKVTLN FYCQDPLKYG PEVTTDVTTA STPVKNTGLA DATA SEQUENCE VTNPTIRCVF STSATEYEMQ LLDGSTVVKF LKVVYGFNTG DTLVIDCHER DATA SEQUENCE SVTLNGQDIM PALLIQSDWI QLKPQVNTYL KATQPSTIVF TEKFL 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 9 K HA 0.000 nan 4.320 nan 0.000 0.191 9 K C 0.000 176.630 176.600 0.049 0.000 0.988 9 K CA 0.000 56.302 56.287 0.024 0.000 0.838 9 K CB 0.000 32.513 32.500 0.021 0.000 1.064 10 V N -1.337 118.612 119.914 0.058 0.000 3.441 10 V HA 0.722 4.842 4.120 0.000 0.000 0.300 10 V C 0.871 177.051 176.094 0.145 0.000 1.091 10 V CA -0.984 61.383 62.300 0.111 0.000 1.099 10 V CB 0.516 32.411 31.823 0.119 0.000 1.138 10 V HN 0.864 nan 8.190 nan 0.000 0.471 11 F N 2.706 122.694 119.950 0.064 0.000 2.502 11 F HA 0.471 4.999 4.527 0.000 0.000 0.371 11 F C 0.728 176.582 175.800 0.090 0.000 1.083 11 F CA 0.058 58.105 58.000 0.079 0.000 1.174 11 F CB 0.095 39.147 39.000 0.087 0.000 1.096 11 F HN 0.871 nan 8.300 nan 0.000 0.545 12 T N 5.362 119.653 114.554 -0.438 0.000 2.859 12 T HA 0.463 4.814 4.350 0.000 0.000 0.281 12 T C -0.437 173.966 174.700 -0.494 0.000 1.005 12 T CA -1.007 60.894 62.100 -0.332 0.000 1.025 12 T CB 1.575 70.340 68.868 -0.172 0.000 0.977 12 T HN 0.782 nan 8.240 nan 0.000 0.458 13 M N 4.259 123.709 119.600 -0.250 0.000 2.243 13 M HA 0.495 4.975 4.480 0.000 0.000 0.324 13 M C -1.480 174.702 176.300 -0.196 0.000 1.031 13 M CA -0.908 54.260 55.300 -0.219 0.000 0.949 13 M CB 1.426 34.053 32.600 0.046 0.000 1.615 13 M HN 0.545 nan 8.290 nan 0.000 0.430 14 M N 5.100 124.546 119.600 -0.256 0.000 2.268 14 M HA 0.324 4.804 4.480 0.000 0.000 0.344 14 M C -1.596 174.634 176.300 -0.116 0.000 1.106 14 M CA -0.424 54.787 55.300 -0.149 0.000 1.010 14 M CB 1.204 33.714 32.600 -0.149 0.000 1.649 14 M HN 0.715 nan 8.290 nan 0.000 0.443 15 Y N 2.708 122.908 120.300 -0.165 0.000 2.332 15 Y HA 0.274 4.824 4.550 0.000 0.000 0.326 15 Y C 0.057 175.908 175.900 -0.081 0.000 0.978 15 Y CA -0.396 57.625 58.100 -0.133 0.000 1.205 15 Y CB 0.737 39.162 38.460 -0.058 0.000 1.131 15 Y HN 0.880 nan 8.280 nan 0.000 0.462 16 D N 4.660 124.838 120.400 -0.371 0.000 2.772 16 D HA -0.184 4.456 4.640 0.000 0.000 0.233 16 D C 1.078 177.292 176.300 -0.143 0.000 1.143 16 D CA 2.063 55.883 54.000 -0.299 0.000 0.700 16 D CB -1.179 39.378 40.800 -0.405 0.000 1.076 16 D HN 1.416 nan 8.370 nan 0.000 0.430 17 G N -0.444 108.293 108.800 -0.105 0.000 2.166 17 G HA2 -0.358 3.602 3.960 0.000 0.000 0.260 17 G HA3 -0.358 3.602 3.960 0.000 0.000 0.260 17 G C 0.130 175.017 174.900 -0.022 0.000 0.986 17 G CA 0.760 45.824 45.100 -0.060 0.000 0.683 17 G HN 0.592 nan 8.290 nan 0.000 0.527 18 Q N 0.205 120.005 119.800 -0.000 0.000 2.293 18 Q HA 0.453 4.793 4.340 0.000 0.000 0.261 18 Q C -0.818 175.220 176.000 0.063 0.000 0.960 18 Q CA -0.796 55.040 55.803 0.055 0.000 0.882 18 Q CB 1.746 30.523 28.738 0.066 0.000 1.275 18 Q HN 0.188 nan 8.270 nan 0.000 0.445 19 D N 3.370 123.820 120.400 0.083 0.000 2.402 19 D HA 0.060 4.700 4.640 0.000 0.000 0.235 19 D C 0.428 176.787 176.300 0.098 0.000 1.226 19 D CA 0.108 54.134 54.000 0.043 0.000 0.918 19 D CB 0.694 41.507 40.800 0.021 0.000 1.043 19 D HN 0.621 nan 8.370 nan 0.000 0.506 20 L N 2.545 123.764 121.223 -0.007 0.000 2.201 20 L HA -0.123 4.217 4.340 0.000 0.000 0.212 20 L C 2.244 178.777 176.870 -0.561 0.000 1.105 20 L CA 1.182 55.935 54.840 -0.145 0.000 0.775 20 L CB -0.548 41.437 42.059 -0.123 0.000 0.913 20 L HN 0.445 nan 8.230 nan 0.000 0.440 21 T N -4.756 109.535 114.554 -0.438 0.000 3.155 21 T HA -0.083 4.267 4.350 0.000 0.000 0.264 21 T C 1.015 175.659 174.700 -0.093 0.000 1.160 21 T CA 0.525 62.400 62.100 -0.374 0.000 1.075 21 T CB -0.306 68.506 68.868 -0.092 0.000 0.921 21 T HN 0.169 nan 8.240 nan 0.000 0.533 22 D N 0.080 120.418 120.400 -0.103 0.000 2.348 22 D HA 0.119 4.759 4.640 0.000 0.000 0.211 22 D C 0.661 176.773 176.300 -0.314 0.000 0.998 22 D CA 0.556 54.448 54.000 -0.180 0.000 0.873 22 D CB 0.025 40.599 40.800 -0.377 0.000 0.925 22 D HN 0.592 nan 8.370 nan 0.000 0.524 23 Y N -1.039 119.197 120.300 -0.108 0.000 2.535 23 Y HA 0.216 4.766 4.550 0.000 0.000 0.264 23 Y C 0.510 176.044 175.900 -0.609 0.000 1.087 23 Y CA -0.524 57.479 58.100 -0.161 0.000 1.285 23 Y CB 0.375 38.806 38.460 -0.049 0.000 1.200 23 Y HN -0.174 nan 8.280 nan 0.000 0.514 24 F N -2.395 117.206 119.950 -0.582 0.000 2.685 24 F HA 0.660 5.187 4.527 0.000 0.000 0.315 24 F C -1.682 173.811 175.800 -0.512 0.000 1.126 24 F CA -1.744 55.753 58.000 -0.839 0.000 0.950 24 F CB 1.408 40.209 39.000 -0.331 0.000 1.360 24 F HN -0.426 nan 8.300 nan 0.000 0.469 25 L N 3.252 124.489 121.223 0.023 0.000 2.305 25 L HA 0.554 4.894 4.340 0.000 0.000 0.284 25 L C -0.969 176.056 176.870 0.258 0.000 1.013 25 L CA -0.847 54.144 54.840 0.252 0.000 0.819 25 L CB 1.788 44.008 42.059 0.269 0.000 1.227 25 L HN 0.653 nan 8.230 nan 0.000 0.417 26 V N 6.454 126.550 119.914 0.303 0.000 2.389 26 V HA 0.146 4.266 4.120 0.000 0.000 0.264 26 V C 1.164 177.267 176.094 0.015 0.000 1.049 26 V CA -0.173 62.250 62.300 0.204 0.000 0.932 26 V CB 1.113 33.141 31.823 0.342 0.000 1.011 26 V HN 0.845 nan 8.190 nan 0.000 0.475 27 Q N 3.503 123.283 119.800 -0.034 0.000 1.994 27 Q HA -0.020 4.320 4.340 0.000 0.000 0.198 27 Q C 0.402 176.323 176.000 -0.132 0.000 0.976 27 Q CA 1.355 57.114 55.803 -0.073 0.000 0.828 27 Q CB 0.390 29.088 28.738 -0.068 0.000 0.894 27 Q HN 0.975 nan 8.270 nan 0.000 0.432 28 E N -1.700 118.414 120.200 -0.143 0.000 2.407 28 E HA 0.487 4.838 4.350 0.000 0.000 0.279 28 E C -1.491 175.001 176.600 -0.180 0.000 1.012 28 E CA -0.662 55.624 56.400 -0.190 0.000 0.800 28 E CB 1.744 31.359 29.700 -0.141 0.000 1.276 28 E HN -0.162 nan 8.360 nan 0.000 0.452 29 V N 1.911 121.680 119.914 -0.242 0.000 2.349 29 V HA 0.439 4.559 4.120 0.000 0.000 0.284 29 V C -0.187 175.782 176.094 -0.208 0.000 1.014 29 V CA -0.626 61.526 62.300 -0.247 0.000 0.826 29 V CB 0.907 32.455 31.823 -0.460 0.000 1.009 29 V HN 0.577 nan 8.190 nan 0.000 0.431 30 R N 2.239 122.660 120.500 -0.131 0.000 2.549 30 R HA 0.725 5.066 4.340 0.000 0.000 0.267 30 R C 1.189 177.446 176.300 -0.073 0.000 1.045 30 R CA 0.262 56.308 56.100 -0.090 0.000 1.115 30 R CB 1.297 31.562 30.300 -0.059 0.000 1.121 30 R HN 0.955 nan 8.270 nan 0.000 0.543 31 G N 0.816 109.593 108.800 -0.039 0.000 2.184 31 G HA2 -0.231 3.730 3.960 0.000 0.000 0.206 31 G HA3 -0.231 3.730 3.960 0.000 0.000 0.206 31 G C 0.185 175.118 174.900 0.054 0.000 0.995 31 G CA 0.092 45.194 45.100 0.003 0.000 0.651 31 G HN 0.602 nan 8.290 nan 0.000 0.511 32 R N -0.045 120.470 120.500 0.024 0.000 2.834 32 R HA 0.673 5.013 4.340 0.000 0.000 0.362 32 R C -0.038 176.319 176.300 0.095 0.000 1.147 32 R CA 0.334 56.500 56.100 0.109 0.000 1.125 32 R CB 0.590 30.953 30.300 0.105 0.000 1.361 32 R HN 0.219 nan 8.270 nan 0.000 0.598 33 S N -0.049 115.703 115.700 0.087 0.000 2.788 33 S HA 0.404 4.874 4.470 0.000 0.000 0.291 33 S C -0.056 174.609 174.600 0.109 0.000 1.061 33 S CA -0.550 57.690 58.200 0.066 0.000 0.923 33 S CB 1.209 64.423 63.200 0.024 0.000 1.339 33 S HN 0.148 nan 8.310 nan 0.000 0.591 34 V N 2.904 122.864 119.914 0.078 0.000 2.479 34 V HA 0.002 4.122 4.120 0.000 0.000 0.284 34 V C -0.183 175.979 176.094 0.114 0.000 0.981 34 V CA 0.507 62.863 62.300 0.093 0.000 1.139 34 V CB -1.571 30.284 31.823 0.054 0.000 0.947 34 V HN 0.651 nan 8.190 nan 0.000 0.468 35 Y N 4.227 124.548 120.300 0.035 0.000 2.497 35 Y HA 0.162 4.712 4.550 0.000 0.000 0.334 35 Y C 1.148 177.066 175.900 0.030 0.000 1.199 35 Y CA 0.689 58.812 58.100 0.038 0.000 1.425 35 Y CB 0.870 39.356 38.460 0.043 0.000 1.291 35 Y HN 0.707 nan 8.280 nan 0.000 0.562 36 S N 4.308 119.905 115.700 -0.172 0.000 2.687 36 S HA 0.628 5.098 4.470 0.000 0.000 0.283 36 S C -0.874 173.747 174.600 0.034 0.000 1.170 36 S CA -0.649 57.511 58.200 -0.066 0.000 1.008 36 S CB 1.010 64.135 63.200 -0.125 0.000 1.026 36 S HN 0.484 nan 8.310 nan 0.000 0.541 37 I N 1.649 122.248 120.570 0.049 0.000 2.465 37 I HA 0.284 4.454 4.170 0.000 0.000 0.291 37 I C -0.365 175.780 176.117 0.046 0.000 1.014 37 I CA -0.549 60.797 61.300 0.077 0.000 1.093 37 I CB 1.689 39.733 38.000 0.075 0.000 1.267 37 I HN 0.390 nan 8.210 nan 0.000 0.431 38 E N 7.210 127.443 120.200 0.055 0.000 2.223 38 E HA 0.387 4.738 4.350 0.000 0.000 0.282 38 E C -0.783 175.838 176.600 0.035 0.000 1.046 38 E CA 0.075 56.499 56.400 0.040 0.000 0.857 38 E CB 1.240 30.968 29.700 0.047 0.000 1.055 38 E HN 0.452 nan 8.360 nan 0.000 0.409 39 M N 1.195 120.810 119.600 0.025 0.000 2.326 39 M HA 0.345 4.825 4.480 0.000 0.000 0.306 39 M C 0.286 176.596 176.300 0.017 0.000 1.054 39 M CA -0.768 54.545 55.300 0.021 0.000 0.922 39 M CB 2.347 34.958 32.600 0.019 0.000 1.632 39 M HN 0.443 nan 8.290 nan 0.000 0.436 40 G N 3.278 112.087 108.800 0.016 0.000 2.356 40 G HA2 0.443 4.403 3.960 0.000 0.000 0.300 40 G HA3 0.443 4.403 3.960 0.000 0.000 0.300 40 G C -0.668 174.239 174.900 0.011 0.000 1.107 40 G CA -0.386 44.721 45.100 0.013 0.000 0.960 40 G HN 0.571 nan 8.290 nan 0.000 0.418 41 K N 1.636 122.041 120.400 0.009 0.000 2.138 41 K HA 0.531 4.851 4.320 0.000 0.000 0.263 41 K C 0.101 176.705 176.600 0.006 0.000 0.965 41 K CA -0.609 55.682 56.287 0.008 0.000 0.868 41 K CB 2.080 34.585 32.500 0.007 0.000 1.083 41 K HN 0.481 nan 8.250 nan 0.000 0.443 42 R N 1.596 122.099 120.500 0.006 0.000 2.532 42 R HA 0.356 4.697 4.340 0.000 0.000 0.297 42 R C -1.291 175.012 176.300 0.004 0.000 0.984 42 R CA -0.440 55.663 56.100 0.005 0.000 0.884 42 R CB 1.421 31.724 30.300 0.005 0.000 1.182 42 R HN 0.870 nan 8.270 nan 0.000 0.442 43 T N 1.524 116.080 114.554 0.004 0.000 2.863 43 T HA 0.604 4.954 4.350 0.000 0.000 0.285 43 T C -0.303 174.399 174.700 0.003 0.000 1.009 43 T CA -0.765 61.337 62.100 0.003 0.000 0.989 43 T CB 1.492 70.362 68.868 0.003 0.000 1.004 43 T HN 0.308 nan 8.240 nan 0.000 0.455 44 I N 2.170 122.742 120.570 0.003 0.000 2.406 44 I HA 0.588 4.758 4.170 0.000 0.000 0.290 44 I C 0.652 176.771 176.117 0.002 0.000 0.999 44 I CA -0.951 60.350 61.300 0.002 0.000 1.124 44 I CB 1.610 39.611 38.000 0.003 0.000 1.289 44 I HN 0.995 nan 8.210 nan 0.000 0.441 45 A N 4.377 127.198 122.820 0.002 0.000 2.520 45 A HA 0.478 4.798 4.320 0.000 0.000 0.245 45 A C 1.361 178.946 177.584 0.002 0.000 1.072 45 A CA 0.743 52.781 52.037 0.001 0.000 0.761 45 A CB -0.638 18.362 19.000 0.001 0.000 1.004 45 A HN 1.464 nan 8.150 nan 0.000 0.499 46 G N 1.011 109.812 108.800 0.002 0.000 2.225 46 G HA2 -0.182 3.778 3.960 0.000 0.000 0.254 46 G HA3 -0.182 3.778 3.960 0.000 0.000 0.254 46 G C 0.178 175.079 174.900 0.002 0.000 0.988 46 G CA 0.184 45.285 45.100 0.002 0.000 0.625 46 G HN 1.561 nan 8.290 nan 0.000 0.527 47 V N 2.309 122.224 119.914 0.002 0.000 2.370 47 V HA 0.447 4.567 4.120 0.000 0.000 0.279 47 V C -0.071 176.025 176.094 0.003 0.000 1.029 47 V CA -1.225 61.076 62.300 0.002 0.000 0.870 47 V CB 1.559 33.384 31.823 0.003 0.000 0.984 47 V HN 0.239 nan 8.190 nan 0.000 0.451 48 D N 3.749 124.150 120.400 0.003 0.000 2.443 48 D HA 0.444 5.084 4.640 0.000 0.000 0.239 48 D C 0.810 177.112 176.300 0.003 0.000 1.136 48 D CA 1.776 55.777 54.000 0.003 0.000 0.879 48 D CB 1.115 41.917 40.800 0.003 0.000 1.195 48 D HN 1.041 nan 8.370 nan 0.000 0.443 49 G N 0.438 109.239 108.800 0.003 0.000 2.741 49 G HA2 0.262 4.222 3.960 0.000 0.000 0.222 49 G HA3 0.262 4.222 3.960 0.000 0.000 0.222 49 G C 0.074 174.977 174.900 0.004 0.000 1.364 49 G CA -0.417 44.685 45.100 0.004 0.000 0.866 49 G HN 0.798 nan 8.290 nan 0.000 0.555 50 G N -2.356 106.447 108.800 0.004 0.000 2.730 50 G HA2 0.809 4.769 3.960 0.000 0.000 0.289 50 G HA3 0.809 4.769 3.960 0.000 0.000 0.289 50 G C -1.319 173.584 174.900 0.005 0.000 1.341 50 G CA 0.101 45.203 45.100 0.005 0.000 0.932 50 G HN 1.550 nan 8.290 nan 0.000 0.481 51 V N 0.810 120.728 119.914 0.006 0.000 2.525 51 V HA 0.328 4.448 4.120 0.000 0.000 0.299 51 V C -0.264 175.834 176.094 0.007 0.000 1.034 51 V CA -0.510 61.793 62.300 0.006 0.000 0.863 51 V CB 1.500 33.327 31.823 0.006 0.000 0.999 51 V HN 0.628 nan 8.190 nan 0.000 0.423 52 I N 4.581 125.156 120.570 0.008 0.000 2.517 52 I HA 0.157 4.327 4.170 0.000 0.000 0.285 52 I C 1.592 177.715 176.117 0.009 0.000 1.106 52 I CA 0.490 61.795 61.300 0.010 0.000 1.402 52 I CB 1.449 39.456 38.000 0.011 0.000 1.399 52 I HN 0.878 nan 8.210 nan 0.000 0.535 53 T N -0.015 114.545 114.554 0.009 0.000 3.042 53 T HA 0.148 4.499 4.350 0.000 0.000 0.245 53 T C 0.654 175.360 174.700 0.010 0.000 1.029 53 T CA 0.439 62.544 62.100 0.009 0.000 1.120 53 T CB 0.184 69.056 68.868 0.008 0.000 0.917 53 T HN 0.617 nan 8.240 nan 0.000 0.467 54 T N -0.936 113.625 114.554 0.012 0.000 2.883 54 T HA 0.722 5.072 4.350 0.000 0.000 0.301 54 T C -1.636 173.074 174.700 0.017 0.000 1.158 54 T CA -0.848 61.260 62.100 0.014 0.000 1.007 54 T CB 2.961 71.837 68.868 0.014 0.000 1.186 54 T HN 0.239 nan 8.240 nan 0.000 0.499 55 E N 0.623 120.834 120.200 0.019 0.000 2.291 55 E HA 0.572 4.923 4.350 0.000 0.000 0.276 55 E C -1.489 175.128 176.600 0.029 0.000 0.896 55 E CA -0.636 55.779 56.400 0.025 0.000 0.774 55 E CB 1.844 31.557 29.700 0.022 0.000 1.227 55 E HN 0.941 nan 8.360 nan 0.000 0.413 56 S N 2.342 118.067 115.700 0.040 0.000 2.556 56 S HA 0.513 4.983 4.470 0.000 0.000 0.271 56 S C -1.220 173.427 174.600 0.078 0.000 1.135 56 S CA -0.954 57.275 58.200 0.048 0.000 0.858 56 S CB 1.182 64.408 63.200 0.044 0.000 1.114 56 S HN 0.284 nan 8.310 nan 0.000 0.468 57 L N 3.345 124.622 121.223 0.090 0.000 2.313 57 L HA 0.491 4.832 4.340 0.000 0.000 0.282 57 L C -1.812 175.175 176.870 0.196 0.000 1.092 57 L CA -1.469 53.471 54.840 0.166 0.000 0.831 57 L CB -0.013 42.099 42.059 0.088 0.000 1.159 57 L HN 0.583 nan 8.230 nan 0.000 0.442 58 P HA 0.186 nan 4.420 nan 0.000 0.272 58 P C -0.800 176.650 177.300 0.249 0.000 1.240 58 P CA -0.599 62.615 63.100 0.189 0.000 0.791 58 P CB 0.645 32.407 31.700 0.104 0.000 0.978 59 A N 1.783 124.707 122.820 0.173 0.000 2.406 59 A HA 0.212 4.532 4.320 0.000 0.000 0.243 59 A C 0.573 178.242 177.584 0.142 0.000 1.082 59 A CA -0.265 51.822 52.037 0.082 0.000 0.786 59 A CB -0.121 18.848 19.000 -0.053 0.000 1.029 59 A HN 0.639 nan 8.150 nan 0.000 0.495 60 R N 0.824 121.381 120.500 0.096 0.000 2.368 60 R HA 0.339 4.679 4.340 0.000 0.000 0.302 60 R C -1.029 175.344 176.300 0.122 0.000 1.002 60 R CA -0.303 55.922 56.100 0.209 0.000 0.929 60 R CB 0.674 31.169 30.300 0.325 0.000 1.073 60 R HN 0.712 nan 8.270 nan 0.000 0.464 61 E N 5.139 125.433 120.200 0.157 0.000 2.155 61 E HA 0.218 4.568 4.350 0.000 0.000 0.264 61 E C -0.965 175.709 176.600 0.123 0.000 0.886 61 E CA -0.632 55.872 56.400 0.175 0.000 0.752 61 E CB 1.595 31.407 29.700 0.188 0.000 1.133 61 E HN 0.561 nan 8.360 nan 0.000 0.414 62 L N 3.736 125.049 121.223 0.150 0.000 2.275 62 L HA 0.272 4.612 4.340 0.000 0.000 0.288 62 L C 0.423 177.384 176.870 0.152 0.000 1.046 62 L CA -0.336 54.572 54.840 0.114 0.000 0.805 62 L CB 0.784 42.904 42.059 0.101 0.000 1.193 62 L HN 0.302 nan 8.230 nan 0.000 0.426 63 E N 4.518 124.752 120.200 0.058 0.000 2.141 63 E HA 0.342 4.692 4.350 0.000 0.000 0.259 63 E C -1.139 175.474 176.600 0.022 0.000 0.883 63 E CA -0.690 55.723 56.400 0.021 0.000 0.744 63 E CB 2.088 31.764 29.700 -0.041 0.000 1.150 63 E HN 0.184 nan 8.360 nan 0.000 0.420 64 V N 3.158 123.129 119.914 0.094 0.000 2.364 64 V HA 0.093 4.213 4.120 0.000 0.000 0.272 64 V C -0.033 176.030 176.094 -0.052 0.000 1.036 64 V CA -0.615 61.724 62.300 0.065 0.000 0.880 64 V CB 1.034 32.990 31.823 0.222 0.000 0.991 64 V HN 0.623 nan 8.190 nan 0.000 0.460 65 D N 4.815 125.170 120.400 -0.075 0.000 2.380 65 D HA 0.576 5.216 4.640 0.000 0.000 0.230 65 D C 0.091 176.320 176.300 -0.117 0.000 1.154 65 D CA 0.317 54.256 54.000 -0.103 0.000 0.859 65 D CB 1.921 42.671 40.800 -0.082 0.000 1.045 65 D HN 0.692 nan 8.370 nan 0.000 0.495 66 A N 2.887 125.589 122.820 -0.196 0.000 2.386 66 A HA 0.754 5.074 4.320 0.000 0.000 0.308 66 A C -0.440 177.039 177.584 -0.175 0.000 1.128 66 A CA -0.685 51.228 52.037 -0.206 0.000 0.789 66 A CB 1.251 19.898 19.000 -0.588 0.000 1.325 66 A HN 0.530 nan 8.150 nan 0.000 0.437 67 I N 1.186 121.678 120.570 -0.130 0.000 2.382 67 I HA 0.265 4.435 4.170 0.000 0.000 0.286 67 I C -0.751 175.288 176.117 -0.130 0.000 1.002 67 I CA -0.702 60.484 61.300 -0.190 0.000 1.135 67 I CB 1.979 39.740 38.000 -0.399 0.000 1.288 67 I HN 0.300 nan 8.210 nan 0.000 0.448 68 V N 7.443 127.327 119.914 -0.050 0.000 2.387 68 V HA 0.059 4.179 4.120 0.000 0.000 0.260 68 V C -0.117 175.994 176.094 0.028 0.000 1.054 68 V CA -0.415 61.836 62.300 -0.081 0.000 0.967 68 V CB -0.777 31.009 31.823 -0.060 0.000 1.036 68 V HN 0.403 nan 8.190 nan 0.000 0.481 69 F N 2.781 122.821 119.950 0.150 0.000 2.502 69 F HA 0.607 5.134 4.527 0.000 0.000 0.371 69 F C 1.074 176.940 175.800 0.111 0.000 1.083 69 F CA -1.106 56.994 58.000 0.166 0.000 1.174 69 F CB -0.538 38.534 39.000 0.120 0.000 1.096 69 F HN 0.483 nan 8.300 nan 0.000 0.545 70 G N 1.827 110.844 108.800 0.362 0.000 2.544 70 G HA2 0.032 3.992 3.960 0.000 0.000 0.242 70 G HA3 0.032 3.992 3.960 0.000 0.000 0.242 70 G C 0.012 175.026 174.900 0.191 0.000 1.247 70 G CA -0.528 44.684 45.100 0.186 0.000 0.840 70 G HN 0.852 nan 8.290 nan 0.000 0.578 71 D N 0.809 121.280 120.400 0.118 0.000 2.561 71 D HA 0.214 4.854 4.640 0.000 0.000 0.232 71 D C 1.778 178.121 176.300 0.072 0.000 1.198 71 D CA 0.783 54.835 54.000 0.087 0.000 0.826 71 D CB -0.276 40.563 40.800 0.064 0.000 0.992 71 D HN 0.727 nan 8.370 nan 0.000 0.490 72 G N 1.060 109.916 108.800 0.094 0.000 3.163 72 G HA2 -0.363 3.597 3.960 0.000 0.000 0.227 72 G HA3 -0.363 3.597 3.960 0.000 0.000 0.227 72 G C 0.810 175.752 174.900 0.070 0.000 1.300 72 G CA 0.987 46.135 45.100 0.079 0.000 0.867 72 G HN 0.540 nan 8.290 nan 0.000 0.533 73 T N -0.703 113.884 114.554 0.055 0.000 2.828 73 T HA 0.595 4.945 4.350 0.000 0.000 0.290 73 T C 1.199 175.930 174.700 0.052 0.000 1.019 73 T CA 0.785 62.913 62.100 0.046 0.000 1.031 73 T CB 1.654 70.542 68.868 0.033 0.000 1.001 73 T HN 0.160 nan 8.240 nan 0.000 0.531 74 E N 1.025 121.253 120.200 0.047 0.000 2.076 74 E HA -0.020 4.330 4.350 0.000 0.000 0.190 74 E C 2.330 178.951 176.600 0.035 0.000 0.979 74 E CA 1.374 57.802 56.400 0.047 0.000 0.807 74 E CB -0.699 29.029 29.700 0.047 0.000 0.761 74 E HN 0.881 nan 8.360 nan 0.000 0.454 75 T N 1.405 115.977 114.554 0.030 0.000 2.833 75 T HA -0.128 4.223 4.350 0.000 0.000 0.269 75 T C 1.245 175.961 174.700 0.025 0.000 1.054 75 T CA 1.414 63.529 62.100 0.025 0.000 1.135 75 T CB -0.233 68.648 68.868 0.021 0.000 0.869 75 T HN 0.053 nan 8.240 nan 0.000 0.466 76 D N 0.855 121.272 120.400 0.027 0.000 2.117 76 D HA -0.030 4.610 4.640 0.000 0.000 0.197 76 D C 1.928 178.248 176.300 0.033 0.000 0.987 76 D CA 0.446 54.464 54.000 0.030 0.000 0.829 76 D CB -0.418 40.402 40.800 0.032 0.000 0.961 76 D HN 0.179 nan 8.370 nan 0.000 0.460 77 L N 0.827 122.062 121.223 0.021 0.000 2.017 77 L HA -0.119 4.221 4.340 0.000 0.000 0.208 77 L C 1.998 178.869 176.870 0.003 0.000 1.073 77 L CA 1.644 56.477 54.840 -0.012 0.000 0.745 77 L CB -0.199 41.825 42.059 -0.058 0.000 0.894 77 L HN -0.114 nan 8.230 nan 0.000 0.432 78 R N -0.191 120.319 120.500 0.016 0.000 2.091 78 R HA -0.161 4.179 4.340 0.000 0.000 0.238 78 R C 2.354 178.676 176.300 0.037 0.000 1.136 78 R CA 1.774 57.888 56.100 0.023 0.000 0.959 78 R CB -0.705 29.609 30.300 0.024 0.000 0.856 78 R HN 0.418 nan 8.270 nan 0.000 0.437 79 R N 0.245 120.771 120.500 0.044 0.000 2.115 79 R HA 0.016 4.356 4.340 0.000 0.000 0.226 79 R C 2.463 178.826 176.300 0.104 0.000 1.100 79 R CA 0.937 57.073 56.100 0.061 0.000 0.980 79 R CB -0.083 30.242 30.300 0.041 0.000 0.875 79 R HN 0.178 nan 8.270 nan 0.000 0.445 80 R N 0.069 120.633 120.500 0.106 0.000 2.066 80 R HA -0.055 4.285 4.340 0.000 0.000 0.232 80 R C 2.159 178.562 176.300 0.170 0.000 1.131 80 R CA 1.330 57.535 56.100 0.175 0.000 0.955 80 R CB -0.327 30.067 30.300 0.157 0.000 0.851 80 R HN 0.158 nan 8.270 nan 0.000 0.432 81 I N 1.081 121.704 120.570 0.088 0.000 2.226 81 I HA -0.266 3.904 4.170 0.000 0.000 0.245 81 I C 2.150 178.295 176.117 0.047 0.000 1.100 81 I CA 1.468 62.796 61.300 0.047 0.000 1.374 81 I CB -0.134 37.874 38.000 0.013 0.000 1.057 81 I HN 0.204 nan 8.210 nan 0.000 0.413 82 E N -0.441 119.802 120.200 0.072 0.000 2.085 82 E HA -0.291 4.059 4.350 0.000 0.000 0.194 82 E C 2.078 178.740 176.600 0.104 0.000 0.994 82 E CA 1.586 58.030 56.400 0.073 0.000 0.801 82 E CB -0.201 29.545 29.700 0.076 0.000 0.743 82 E HN 0.481 nan 8.360 nan 0.000 0.453 83 Y N 0.993 121.313 120.300 0.033 0.000 2.242 83 Y HA -0.145 4.405 4.550 0.000 0.000 0.291 83 Y C 2.039 177.951 175.900 0.020 0.000 1.137 83 Y CA 1.037 59.169 58.100 0.053 0.000 1.181 83 Y CB -0.078 38.413 38.460 0.051 0.000 0.989 83 Y HN 0.025 nan 8.280 nan 0.000 0.527 84 L N 0.080 121.287 121.223 -0.026 0.000 2.083 84 L HA -0.281 4.060 4.340 0.000 0.000 0.209 84 L C 1.844 178.593 176.870 -0.201 0.000 1.083 84 L CA 1.632 56.376 54.840 -0.161 0.000 0.752 84 L CB -0.517 41.515 42.059 -0.044 0.000 0.899 84 L HN 0.337 nan 8.230 nan 0.000 0.433 85 N N -0.196 118.431 118.700 -0.122 0.000 2.120 85 N HA -0.242 4.498 4.740 0.000 0.000 0.188 85 N C 1.696 177.170 175.510 -0.060 0.000 1.024 85 N CA 1.402 54.383 53.050 -0.115 0.000 0.852 85 N CB -0.445 38.017 38.487 -0.042 0.000 1.003 85 N HN 0.306 nan 8.380 nan 0.000 0.424 86 F N 1.972 121.790 119.950 -0.221 0.000 2.095 86 F HA -0.084 4.444 4.527 0.000 0.000 0.298 86 F C 2.056 177.702 175.800 -0.256 0.000 1.104 86 F CA 1.166 59.019 58.000 -0.245 0.000 1.232 86 F CB -0.388 38.380 39.000 -0.387 0.000 0.987 86 F HN -0.070 nan 8.300 nan 0.000 0.475 87 L N -0.431 120.504 121.223 -0.479 0.000 2.156 87 L HA -0.169 4.171 4.340 0.000 0.000 0.208 87 L C 2.345 179.131 176.870 -0.141 0.000 1.095 87 L CA 0.884 55.468 54.840 -0.427 0.000 0.770 87 L CB -0.634 41.199 42.059 -0.377 0.000 0.914 87 L HN 0.243 nan 8.230 nan 0.000 0.439 88 L N -1.648 119.470 121.223 -0.174 0.000 2.127 88 L HA -0.050 4.290 4.340 0.000 0.000 0.203 88 L C 1.549 178.507 176.870 0.147 0.000 1.080 88 L CA 0.196 54.943 54.840 -0.155 0.000 0.768 88 L CB -0.377 41.265 42.059 -0.695 0.000 0.924 88 L HN 0.240 nan 8.230 nan 0.000 0.444 89 H N 1.493 120.558 119.070 -0.009 0.000 3.082 89 H HA 0.150 4.706 4.556 0.000 0.000 0.275 89 H C -0.402 174.976 175.328 0.083 0.000 1.032 89 H CA -0.091 56.014 56.048 0.096 0.000 1.477 89 H CB 0.376 30.174 29.762 0.059 0.000 1.520 89 H HN 0.041 nan 8.280 nan 0.000 0.521 90 R N 3.576 124.088 120.500 0.020 0.000 2.628 90 R HA 0.132 4.472 4.340 0.000 0.000 0.288 90 R C -0.634 175.613 176.300 -0.088 0.000 0.980 90 R CA -0.538 55.519 56.100 -0.072 0.000 0.891 90 R CB 1.246 31.596 30.300 0.085 0.000 1.188 90 R HN 0.665 nan 8.270 nan 0.000 0.450 91 D N 0.007 120.327 120.400 -0.134 0.000 2.368 91 D HA 0.111 4.752 4.640 0.000 0.000 0.218 91 D C -0.697 175.597 176.300 -0.010 0.000 1.112 91 D CA 0.422 54.385 54.000 -0.061 0.000 0.834 91 D CB 0.975 41.723 40.800 -0.088 0.000 0.953 91 D HN 0.283 nan 8.370 nan 0.000 0.505 92 T N -0.696 113.857 114.554 -0.001 0.000 2.956 92 T HA 0.176 4.526 4.350 0.000 0.000 0.312 92 T C -1.404 173.316 174.700 0.034 0.000 1.151 92 T CA -0.889 61.217 62.100 0.009 0.000 1.024 92 T CB 1.273 70.127 68.868 -0.022 0.000 1.140 92 T HN -0.291 nan 8.240 nan 0.000 0.473 93 D N 1.770 122.207 120.400 0.061 0.000 2.449 93 D HA 0.424 5.064 4.640 0.000 0.000 0.236 93 D C -0.345 176.001 176.300 0.076 0.000 1.149 93 D CA 0.522 54.585 54.000 0.104 0.000 0.878 93 D CB 0.981 41.853 40.800 0.120 0.000 1.198 93 D HN 0.312 nan 8.370 nan 0.000 0.446 94 V N 3.443 123.406 119.914 0.081 0.000 3.007 94 V HA 0.412 4.532 4.120 0.000 0.000 0.311 94 V C -2.387 173.695 176.094 -0.021 0.000 1.120 94 V CA -1.764 60.518 62.300 -0.030 0.000 0.980 94 V CB 2.714 34.349 31.823 -0.313 0.000 1.033 94 V HN 0.504 nan 8.190 nan 0.000 0.429 95 P HA 0.315 nan 4.420 nan 0.000 0.276 95 P C -1.031 176.094 177.300 -0.291 0.000 1.253 95 P CA 0.274 63.172 63.100 -0.336 0.000 0.766 95 P CB 0.427 32.009 31.700 -0.197 0.000 0.845 96 I N 3.511 123.907 120.570 -0.290 0.000 2.404 96 I HA 0.431 4.601 4.170 0.000 0.000 0.293 96 I C 0.770 176.700 176.117 -0.311 0.000 0.992 96 I CA -0.364 60.773 61.300 -0.272 0.000 1.149 96 I CB 2.122 39.982 38.000 -0.234 0.000 1.315 96 I HN 0.321 nan 8.210 nan 0.000 0.446 97 T N 2.708 116.973 114.554 -0.481 0.000 2.903 97 T HA 0.709 5.059 4.350 0.000 0.000 0.299 97 T C -1.006 173.285 174.700 -0.682 0.000 1.093 97 T CA -0.637 61.218 62.100 -0.409 0.000 1.002 97 T CB 1.466 70.210 68.868 -0.207 0.000 1.127 97 T HN 0.223 nan 8.240 nan 0.000 0.488 98 F N 1.439 121.362 119.950 -0.045 0.000 2.540 98 F HA 0.452 4.979 4.527 0.000 0.000 0.317 98 F C 1.854 177.529 175.800 -0.209 0.000 1.104 98 F CA -0.937 56.952 58.000 -0.186 0.000 0.913 98 F CB 2.386 41.419 39.000 0.054 0.000 1.170 98 F HN 0.811 nan 8.300 nan 0.000 0.450 99 S N -0.300 115.238 115.700 -0.269 0.000 2.400 99 S HA -0.239 4.231 4.470 0.000 0.000 0.232 99 S C 1.470 176.085 174.600 0.024 0.000 1.025 99 S CA 1.670 59.779 58.200 -0.152 0.000 0.993 99 S CB -0.498 62.566 63.200 -0.227 0.000 0.808 99 S HN 0.788 nan 8.310 nan 0.000 0.478 100 D N 2.485 122.991 120.400 0.178 0.000 2.310 100 D HA -0.140 4.500 4.640 0.000 0.000 0.212 100 D C 0.681 177.074 176.300 0.155 0.000 0.965 100 D CA 0.859 54.999 54.000 0.235 0.000 0.879 100 D CB -0.609 40.399 40.800 0.347 0.000 0.921 100 D HN 0.884 nan 8.370 nan 0.000 0.510 101 E N 0.725 121.026 120.200 0.168 0.000 2.675 101 E HA 0.348 4.698 4.350 0.000 0.000 0.236 101 E C -2.771 173.869 176.600 0.067 0.000 1.059 101 E CA -2.053 54.411 56.400 0.107 0.000 0.775 101 E CB 1.484 31.263 29.700 0.133 0.000 1.356 101 E HN 0.028 nan 8.360 nan 0.000 0.403 102 P HA 0.031 nan 4.420 nan 0.000 0.274 102 P C -0.181 177.106 177.300 -0.022 0.000 1.246 102 P CA -0.172 62.927 63.100 -0.002 0.000 0.795 102 P CB 0.865 32.562 31.700 -0.005 0.000 1.006 103 S N -1.320 114.369 115.700 -0.018 0.000 3.561 103 S HA -0.144 4.326 4.470 0.000 0.000 0.318 103 S C 0.101 174.694 174.600 -0.011 0.000 1.181 103 S CA 0.711 58.906 58.200 -0.009 0.000 0.916 103 S CB -1.437 61.759 63.200 -0.008 0.000 0.966 103 S HN 0.603 nan 8.310 nan 0.000 0.550 104 R N 0.392 120.875 120.500 -0.027 0.000 2.574 104 R HA 0.608 4.948 4.340 0.000 0.000 0.288 104 R C -0.789 175.457 176.300 -0.089 0.000 1.004 104 R CA -0.393 55.669 56.100 -0.064 0.000 0.895 104 R CB 1.791 32.020 30.300 -0.118 0.000 1.191 104 R HN 0.194 nan 8.270 nan 0.000 0.444 105 T N 2.676 117.150 114.554 -0.134 0.000 2.848 105 T HA 0.512 4.862 4.350 0.000 0.000 0.285 105 T C -0.874 173.637 174.700 -0.316 0.000 0.995 105 T CA -0.511 61.456 62.100 -0.222 0.000 0.970 105 T CB 1.068 69.787 68.868 -0.248 0.000 0.976 105 T HN 0.261 nan 8.240 nan 0.000 0.441 106 Y N 1.125 121.274 120.300 -0.250 0.000 2.387 106 Y HA 0.550 5.100 4.550 0.000 0.000 0.330 106 Y C -0.536 175.169 175.900 -0.325 0.000 1.133 106 Y CA -0.903 57.129 58.100 -0.114 0.000 1.152 106 Y CB 1.231 39.682 38.460 -0.014 0.000 1.215 106 Y HN 0.592 nan 8.280 nan 0.000 0.466 107 Y N 1.231 121.686 120.300 0.258 0.000 2.338 107 Y HA 0.671 5.221 4.550 0.000 0.000 0.328 107 Y C 0.427 176.413 175.900 0.143 0.000 0.965 107 Y CA -0.704 57.482 58.100 0.142 0.000 1.208 107 Y CB 1.641 40.142 38.460 0.068 0.000 1.132 107 Y HN 0.743 nan 8.280 nan 0.000 0.469 108 G N 2.572 111.526 108.800 0.257 0.000 2.619 108 G HA2 0.693 4.654 3.960 0.000 0.000 0.305 108 G HA3 0.693 4.654 3.960 0.000 0.000 0.305 108 G C -1.900 173.198 174.900 0.331 0.000 1.330 108 G CA -1.254 44.003 45.100 0.260 0.000 0.789 108 G HN 0.468 nan 8.290 nan 0.000 0.487 109 R N -0.922 119.829 120.500 0.420 0.000 2.698 109 R HA 0.496 4.836 4.340 0.000 0.000 0.275 109 R C -1.316 175.300 176.300 0.527 0.000 1.001 109 R CA -0.878 55.547 56.100 0.541 0.000 0.896 109 R CB 1.511 32.026 30.300 0.358 0.000 1.218 109 R HN 0.693 nan 8.270 nan 0.000 0.462 110 Y N 1.531 122.073 120.300 0.404 0.000 2.805 110 Y HA -0.094 4.456 4.550 0.000 0.000 0.337 110 Y C 0.721 176.571 175.900 -0.082 0.000 1.252 110 Y CA 1.133 59.101 58.100 -0.219 0.000 1.515 110 Y CB 0.891 39.074 38.460 -0.462 0.000 1.305 110 Y HN 0.943 nan 8.280 nan 0.000 0.600 111 E N 4.664 124.186 120.200 -1.131 0.000 2.419 111 E HA 0.156 4.506 4.350 0.000 0.000 0.197 111 E C -1.113 175.014 176.600 -0.788 0.000 0.920 111 E CA 0.183 56.185 56.400 -0.662 0.000 1.085 111 E CB 0.442 30.043 29.700 -0.164 0.000 1.084 111 E HN 0.507 nan 8.360 nan 0.000 0.490 112 F N -0.675 118.658 119.950 -1.027 0.000 2.693 112 F HA 0.754 5.281 4.527 0.000 0.000 0.309 112 F C -1.377 174.256 175.800 -0.278 0.000 1.129 112 F CA -1.196 56.488 58.000 -0.527 0.000 0.948 112 F CB 1.028 39.859 39.000 -0.281 0.000 1.315 112 F HN -0.083 nan 8.300 nan 0.000 0.447 113 A N 1.029 123.899 122.820 0.083 0.000 2.356 113 A HA 0.847 5.167 4.320 0.000 0.000 0.323 113 A C -0.711 176.950 177.584 0.128 0.000 1.119 113 A CA -0.372 51.684 52.037 0.032 0.000 0.790 113 A CB 1.206 20.249 19.000 0.072 0.000 1.273 113 A HN 1.271 nan 8.150 nan 0.000 0.452 114 T N 0.047 114.633 114.554 0.054 0.000 2.963 114 T HA 0.561 4.912 4.350 0.000 0.000 0.328 114 T C -0.790 173.921 174.700 0.019 0.000 1.048 114 T CA -0.569 61.576 62.100 0.075 0.000 1.033 114 T CB 0.760 69.701 68.868 0.121 0.000 1.010 114 T HN 0.509 nan 8.240 nan 0.000 0.469 115 E N 1.909 122.121 120.200 0.021 0.000 2.338 115 E HA 0.580 4.930 4.350 0.000 0.000 0.272 115 E C 0.990 177.600 176.600 0.016 0.000 1.029 115 E CA 0.131 56.538 56.400 0.012 0.000 0.872 115 E CB 0.820 30.533 29.700 0.022 0.000 1.015 115 E HN 0.832 nan 8.360 nan 0.000 0.417 116 G N 1.812 110.619 108.800 0.012 0.000 2.641 116 G HA2 0.323 4.283 3.960 0.000 0.000 0.239 116 G HA3 0.323 4.283 3.960 0.000 0.000 0.239 116 G C -0.564 174.354 174.900 0.029 0.000 1.402 116 G CA -0.403 44.707 45.100 0.016 0.000 1.046 116 G HN 0.471 nan 8.290 nan 0.000 0.565 122 F N 0.399 120.186 119.950 -0.270 0.000 2.726 122 F HA 0.747 5.274 4.527 0.000 0.000 0.324 122 F C -0.934 174.602 175.800 -0.440 0.000 1.140 122 F CA -2.984 54.636 58.000 -0.633 0.000 0.964 122 F CB -0.155 38.556 39.000 -0.482 0.000 1.399 122 F HN 0.164 nan 8.300 nan 0.000 0.491 123 H N -0.378 118.842 119.070 0.250 0.000 3.014 123 H HA 0.445 5.002 4.556 0.000 0.000 0.266 123 H C -0.826 174.480 175.328 -0.037 0.000 1.455 123 H CA -0.711 55.384 56.048 0.078 0.000 1.402 123 H CB -0.340 29.465 29.762 0.071 0.000 1.626 123 H HN 0.289 nan 8.280 nan 0.000 0.520 124 K N 2.287 122.706 120.400 0.032 0.000 2.276 124 K HA 0.465 4.785 4.320 0.000 0.000 0.283 124 K C -0.631 175.949 176.600 -0.034 0.000 1.044 124 K CA -0.600 55.666 56.287 -0.036 0.000 0.944 124 K CB 1.610 34.094 32.500 -0.026 0.000 1.012 124 K HN 0.248 nan 8.250 nan 0.000 0.472 125 V N 1.778 121.638 119.914 -0.090 0.000 2.888 125 V HA 0.245 4.365 4.120 0.000 0.000 0.309 125 V C -0.477 175.528 176.094 -0.148 0.000 1.114 125 V CA -0.972 61.262 62.300 -0.111 0.000 0.940 125 V CB 2.338 34.071 31.823 -0.150 0.000 1.021 125 V HN 0.738 nan 8.190 nan 0.000 0.426 126 T N 5.311 119.792 114.554 -0.122 0.000 2.758 126 T HA 0.638 4.988 4.350 0.000 0.000 0.285 126 T C -0.423 174.161 174.700 -0.193 0.000 0.981 126 T CA -0.217 61.798 62.100 -0.142 0.000 0.965 126 T CB 0.548 69.354 68.868 -0.104 0.000 0.927 126 T HN 0.376 nan 8.240 nan 0.000 0.448 127 L N 4.272 125.370 121.223 -0.208 0.000 2.282 127 L HA 0.501 4.842 4.340 0.000 0.000 0.288 127 L C -0.022 176.642 176.870 -0.342 0.000 1.033 127 L CA -0.864 53.825 54.840 -0.253 0.000 0.807 127 L CB 0.946 42.878 42.059 -0.213 0.000 1.209 127 L HN 0.550 nan 8.230 nan 0.000 0.423 128 N N 3.055 121.340 118.700 -0.692 0.000 2.417 128 N HA 0.545 5.285 4.740 0.000 0.000 0.274 128 N C -1.328 173.767 175.510 -0.692 0.000 0.987 128 N CA -0.271 52.354 53.050 -0.707 0.000 0.912 128 N CB 1.224 38.886 38.487 -1.376 0.000 1.177 128 N HN 0.264 nan 8.380 nan 0.000 0.490 129 F N 1.718 121.598 119.950 -0.116 0.000 2.458 129 F HA 0.335 4.862 4.527 0.000 0.000 0.336 129 F C -0.348 175.528 175.800 0.127 0.000 1.114 129 F CA -0.946 57.072 58.000 0.030 0.000 0.987 129 F CB 0.961 40.017 39.000 0.093 0.000 1.130 129 F HN 0.369 nan 8.300 nan 0.000 0.458 130 Y N 2.927 123.337 120.300 0.184 0.000 2.331 130 Y HA 0.544 5.094 4.550 0.000 0.000 0.338 130 Y C -0.816 175.211 175.900 0.212 0.000 0.992 130 Y CA -1.395 56.805 58.100 0.167 0.000 1.121 130 Y CB 1.010 39.538 38.460 0.114 0.000 1.184 130 Y HN 0.637 nan 8.280 nan 0.000 0.469 131 C N 7.148 126.260 119.300 -0.313 0.000 2.291 131 C HA 0.249 4.710 4.460 0.000 0.000 0.322 131 C C 1.351 176.086 174.990 -0.426 0.000 1.205 131 C CA -0.588 58.320 59.018 -0.184 0.000 1.495 131 C CB 0.454 28.238 27.740 0.073 0.000 2.127 131 C HN 1.004 nan 8.230 nan 0.000 0.452 132 Q N 0.814 120.442 119.800 -0.286 0.000 2.045 132 Q HA -0.183 4.157 4.340 0.000 0.000 0.206 132 Q C 0.807 176.782 176.000 -0.041 0.000 0.991 132 Q CA 1.313 57.034 55.803 -0.137 0.000 0.851 132 Q CB 0.104 28.866 28.738 0.040 0.000 0.911 132 Q HN 0.715 nan 8.270 nan 0.000 0.418 133 D N -0.065 120.357 120.400 0.037 0.000 2.365 133 D HA 0.044 4.684 4.640 0.000 0.000 0.237 133 D C -1.755 174.593 176.300 0.081 0.000 1.190 133 D CA -1.937 52.116 54.000 0.089 0.000 0.867 133 D CB 1.209 42.130 40.800 0.201 0.000 1.050 133 D HN 0.061 nan 8.370 nan 0.000 0.491 134 P HA -0.054 nan 4.420 nan 0.000 0.230 134 P C 0.434 177.662 177.300 -0.120 0.000 1.158 134 P CA 0.363 63.450 63.100 -0.021 0.000 0.769 134 P CB 0.430 32.075 31.700 -0.092 0.000 0.807 135 L N 0.662 121.802 121.223 -0.138 0.000 2.350 135 L HA 0.223 4.563 4.340 0.000 0.000 0.275 135 L C 0.870 177.554 176.870 -0.311 0.000 1.099 135 L CA -0.692 53.982 54.840 -0.276 0.000 0.808 135 L CB 0.679 42.493 42.059 -0.407 0.000 1.149 135 L HN -0.193 nan 8.230 nan 0.000 0.442 136 K N 2.311 122.511 120.400 -0.334 0.000 2.205 136 K HA 0.419 4.739 4.320 0.000 0.000 0.279 136 K C -1.408 175.002 176.600 -0.317 0.000 1.027 136 K CA -0.553 55.494 56.287 -0.399 0.000 0.932 136 K CB 0.562 32.705 32.500 -0.595 0.000 1.032 136 K HN 0.225 nan 8.250 nan 0.000 0.466 137 Y N 0.911 121.214 120.300 0.005 0.000 2.328 137 Y HA 0.359 4.909 4.550 0.000 0.000 0.337 137 Y C 0.989 176.961 175.900 0.119 0.000 1.008 137 Y CA -0.148 58.009 58.100 0.096 0.000 1.129 137 Y CB 1.814 40.394 38.460 0.199 0.000 1.185 137 Y HN 0.868 nan 8.280 nan 0.000 0.476 138 G N 2.988 111.967 108.800 0.299 0.000 2.857 138 G HA2 0.533 4.493 3.960 0.000 0.000 0.217 138 G HA3 0.533 4.493 3.960 0.000 0.000 0.217 138 G C -2.805 172.205 174.900 0.185 0.000 1.357 138 G CA -1.883 43.395 45.100 0.298 0.000 1.033 138 G HN 0.336 nan 8.290 nan 0.000 0.571 139 P HA 0.183 nan 4.420 nan 0.000 0.268 139 P C -0.445 176.849 177.300 -0.011 0.000 1.205 139 P CA -0.038 63.092 63.100 0.051 0.000 0.771 139 P CB 0.592 32.314 31.700 0.036 0.000 0.858 140 E N 1.583 121.747 120.200 -0.060 0.000 2.283 140 E HA 0.396 4.746 4.350 0.000 0.000 0.278 140 E C -1.143 175.292 176.600 -0.275 0.000 1.027 140 E CA -0.873 55.428 56.400 -0.164 0.000 0.843 140 E CB 0.639 30.272 29.700 -0.111 0.000 1.062 140 E HN 0.031 nan 8.360 nan 0.000 0.401 141 V N 3.666 123.232 119.914 -0.579 0.000 2.459 141 V HA 0.321 4.441 4.120 0.000 0.000 0.295 141 V C -0.241 175.560 176.094 -0.489 0.000 1.029 141 V CA -0.691 61.250 62.300 -0.599 0.000 0.874 141 V CB 1.858 33.177 31.823 -0.841 0.000 0.985 141 V HN 0.842 nan 8.190 nan 0.000 0.438 142 T N 3.285 117.705 114.554 -0.223 0.000 2.786 142 T HA 0.482 4.832 4.350 0.000 0.000 0.283 142 T C -0.100 174.577 174.700 -0.038 0.000 0.992 142 T CA -0.293 61.743 62.100 -0.107 0.000 0.954 142 T CB 1.257 70.082 68.868 -0.073 0.000 0.934 142 T HN 0.684 nan 8.240 nan 0.000 0.440 143 T N 3.086 117.656 114.554 0.026 0.000 2.856 143 T HA 0.385 4.736 4.350 0.000 0.000 0.283 143 T C -0.506 174.220 174.700 0.044 0.000 1.008 143 T CA -0.687 61.446 62.100 0.055 0.000 0.997 143 T CB 1.492 70.432 68.868 0.119 0.000 0.992 143 T HN 0.459 nan 8.240 nan 0.000 0.454 144 D N 1.490 121.908 120.400 0.030 0.000 2.264 144 D HA 0.437 5.077 4.640 0.000 0.000 0.250 144 D C -0.633 175.686 176.300 0.031 0.000 1.113 144 D CA 0.078 54.092 54.000 0.023 0.000 0.871 144 D CB 0.903 41.710 40.800 0.011 0.000 1.167 144 D HN 0.121 nan 8.370 nan 0.000 0.447 145 V N 3.273 123.207 119.914 0.033 0.000 2.384 145 V HA 0.376 4.496 4.120 0.000 0.000 0.287 145 V C 0.719 176.831 176.094 0.028 0.000 1.020 145 V CA -0.766 61.557 62.300 0.038 0.000 0.850 145 V CB 1.196 33.050 31.823 0.052 0.000 0.987 145 V HN 0.727 nan 8.190 nan 0.000 0.436 146 T N 0.465 115.034 114.554 0.025 0.000 2.849 146 T HA 0.200 4.550 4.350 0.000 0.000 0.276 146 T C 1.199 175.905 174.700 0.010 0.000 0.971 146 T CA 0.243 62.353 62.100 0.016 0.000 0.949 146 T CB 1.179 70.057 68.868 0.016 0.000 1.093 146 T HN 0.766 nan 8.240 nan 0.000 0.545 147 T N -1.887 112.668 114.554 0.002 0.000 3.284 147 T HA 0.454 4.804 4.350 0.000 0.000 0.252 147 T C 0.579 175.275 174.700 -0.007 0.000 1.144 147 T CA -0.142 61.953 62.100 -0.009 0.000 1.021 147 T CB -0.723 68.139 68.868 -0.010 0.000 0.984 147 T HN 0.962 nan 8.240 nan 0.000 0.545 148 A N 0.791 123.615 122.820 0.006 0.000 2.386 148 A HA 0.751 5.071 4.320 0.000 0.000 0.308 148 A C 0.190 177.792 177.584 0.030 0.000 1.128 148 A CA -0.783 51.261 52.037 0.011 0.000 0.789 148 A CB 1.357 20.365 19.000 0.013 0.000 1.325 148 A HN 0.256 nan 8.150 nan 0.000 0.437 149 S N 0.535 116.258 115.700 0.037 0.000 2.509 149 S HA 0.360 4.830 4.470 0.000 0.000 0.287 149 S C -0.035 174.645 174.600 0.134 0.000 1.248 149 S CA 0.335 58.585 58.200 0.083 0.000 1.089 149 S CB -0.638 62.589 63.200 0.044 0.000 0.900 149 S HN 0.674 nan 8.310 nan 0.000 0.496 150 T N 8.475 123.117 114.554 0.147 0.000 2.792 150 T HA 0.514 4.864 4.350 0.000 0.000 0.280 150 T C -2.792 171.963 174.700 0.091 0.000 0.990 150 T CA -1.253 60.915 62.100 0.113 0.000 0.960 150 T CB 1.730 70.634 68.868 0.061 0.000 0.939 150 T HN 0.495 nan 8.240 nan 0.000 0.439 151 P HA 0.405 nan 4.420 nan 0.000 0.286 151 P C -1.043 176.154 177.300 -0.172 0.000 1.269 151 P CA -0.485 62.444 63.100 -0.285 0.000 0.787 151 P CB 0.853 32.404 31.700 -0.248 0.000 0.920 152 V N 4.296 124.081 119.914 -0.215 0.000 2.407 152 V HA 0.322 4.442 4.120 0.000 0.000 0.291 152 V C 0.271 176.259 176.094 -0.177 0.000 1.018 152 V CA -0.652 61.581 62.300 -0.113 0.000 0.842 152 V CB 1.421 33.208 31.823 -0.060 0.000 0.996 152 V HN 0.461 nan 8.190 nan 0.000 0.426 153 K N 4.127 124.456 120.400 -0.119 0.000 2.213 153 K HA 0.388 4.708 4.320 0.000 0.000 0.270 153 K C -0.044 176.432 176.600 -0.207 0.000 1.002 153 K CA -0.246 55.955 56.287 -0.144 0.000 0.868 153 K CB 0.877 33.335 32.500 -0.070 0.000 1.093 153 K HN 0.601 nan 8.250 nan 0.000 0.454 154 N N 3.208 121.695 118.700 -0.357 0.000 2.415 154 N HA -0.002 4.738 4.740 0.000 0.000 0.250 154 N C 0.034 175.432 175.510 -0.187 0.000 1.127 154 N CA -0.121 52.581 53.050 -0.580 0.000 0.945 154 N CB 0.855 38.986 38.487 -0.594 0.000 1.196 154 N HN 0.738 nan 8.380 nan 0.000 0.499 155 T N -0.155 114.433 114.554 0.056 0.000 3.072 155 T HA 0.105 4.455 4.350 0.000 0.000 0.266 155 T C 1.146 175.914 174.700 0.114 0.000 1.127 155 T CA 0.227 62.409 62.100 0.136 0.000 1.107 155 T CB -0.380 68.616 68.868 0.213 0.000 0.910 155 T HN 0.386 nan 8.240 nan 0.000 0.513 156 G N 0.636 109.432 108.800 -0.007 0.000 2.611 156 G HA2 0.508 4.468 3.960 0.000 0.000 0.273 156 G HA3 0.508 4.468 3.960 0.000 0.000 0.273 156 G C 0.294 175.038 174.900 -0.261 0.000 1.305 156 G CA -0.717 44.176 45.100 -0.345 0.000 1.010 156 G HN 0.401 nan 8.290 nan 0.000 0.509 157 L N -0.129 120.839 121.223 -0.424 0.000 2.766 157 L HA 0.416 4.756 4.340 0.000 0.000 0.242 157 L C 1.112 177.886 176.870 -0.161 0.000 1.136 157 L CA 0.046 54.809 54.840 -0.127 0.000 0.933 157 L CB 0.220 42.346 42.059 0.111 0.000 1.241 157 L HN 0.519 nan 8.230 nan 0.000 0.522 158 A N -0.160 122.506 122.820 -0.256 0.000 2.380 158 A HA 0.640 4.960 4.320 0.000 0.000 0.315 158 A C -0.469 177.009 177.584 -0.177 0.000 1.101 158 A CA -0.425 51.495 52.037 -0.196 0.000 0.771 158 A CB 1.459 20.324 19.000 -0.225 0.000 1.287 158 A HN -0.170 nan 8.150 nan 0.000 0.436 159 V N 1.191 121.027 119.914 -0.130 0.000 2.673 159 V HA 0.345 4.466 4.120 0.000 0.000 0.303 159 V C 0.868 176.898 176.094 -0.106 0.000 1.046 159 V CA 0.828 63.060 62.300 -0.113 0.000 1.126 159 V CB 1.190 32.966 31.823 -0.079 0.000 0.934 159 V HN 0.976 nan 8.190 nan 0.000 0.487 160 T N 4.804 119.295 114.554 -0.105 0.000 2.887 160 T HA 0.400 4.750 4.350 0.000 0.000 0.288 160 T C -0.509 174.174 174.700 -0.029 0.000 1.021 160 T CA -0.861 61.206 62.100 -0.054 0.000 1.000 160 T CB 0.777 69.632 68.868 -0.021 0.000 1.034 160 T HN 0.725 nan 8.240 nan 0.000 0.467 161 N N 5.607 124.313 118.700 0.010 0.000 2.546 161 N HA 0.343 5.083 4.740 0.000 0.000 0.238 161 N C -2.467 173.086 175.510 0.071 0.000 0.984 161 N CA -1.099 51.968 53.050 0.029 0.000 0.935 161 N CB 1.812 40.299 38.487 -0.000 0.000 1.122 161 N HN 0.525 nan 8.380 nan 0.000 0.510 162 P HA 0.271 nan 4.420 nan 0.000 0.302 162 P C -0.465 176.910 177.300 0.125 0.000 1.307 162 P CA -0.200 62.979 63.100 0.133 0.000 0.754 162 P CB 0.814 32.602 31.700 0.147 0.000 1.298 163 T N 0.387 115.011 114.554 0.118 0.000 2.809 163 T HA 0.507 4.857 4.350 0.000 0.000 0.284 163 T C 0.162 174.913 174.700 0.086 0.000 0.992 163 T CA -0.269 61.887 62.100 0.093 0.000 0.957 163 T CB 0.124 69.027 68.868 0.057 0.000 0.942 163 T HN 0.156 nan 8.240 nan 0.000 0.439 164 I N 3.374 123.998 120.570 0.090 0.000 2.312 164 I HA 0.389 4.559 4.170 0.000 0.000 0.291 164 I C 0.657 176.781 176.117 0.012 0.000 1.031 164 I CA -0.352 60.992 61.300 0.074 0.000 1.293 164 I CB 0.567 38.639 38.000 0.120 0.000 1.403 164 I HN 0.270 nan 8.210 nan 0.000 0.484 165 R N 6.490 126.982 120.500 -0.013 0.000 2.393 165 R HA 0.593 4.933 4.340 0.000 0.000 0.315 165 R C -1.712 174.520 176.300 -0.114 0.000 0.952 165 R CA -0.421 55.643 56.100 -0.060 0.000 0.842 165 R CB 1.612 31.890 30.300 -0.036 0.000 1.163 165 R HN 0.764 nan 8.270 nan 0.000 0.450 166 C N 5.513 124.682 119.300 -0.217 0.000 2.381 166 C HA 0.437 4.898 4.460 0.000 0.000 0.328 166 C C -0.673 174.081 174.990 -0.393 0.000 1.190 166 C CA -0.571 58.235 59.018 -0.352 0.000 1.369 166 C CB 1.069 28.475 27.740 -0.556 0.000 2.029 166 C HN 0.669 nan 8.230 nan 0.000 0.448 167 V N 8.305 128.046 119.914 -0.289 0.000 2.277 167 V HA 0.489 4.609 4.120 0.000 0.000 0.269 167 V C -0.269 175.700 176.094 -0.209 0.000 1.036 167 V CA -0.244 61.947 62.300 -0.182 0.000 0.821 167 V CB -0.103 31.673 31.823 -0.078 0.000 1.052 167 V HN 0.785 nan 8.190 nan 0.000 0.462 168 F N 4.910 124.748 119.950 -0.187 0.000 2.623 168 F HA 0.048 4.575 4.527 0.000 0.000 0.386 168 F C 1.804 177.503 175.800 -0.168 0.000 1.068 168 F CA 1.229 59.102 58.000 -0.212 0.000 1.265 168 F CB 0.756 39.525 39.000 -0.384 0.000 1.026 168 F HN 0.715 nan 8.300 nan 0.000 0.568 169 S N -0.514 115.221 115.700 0.059 0.000 2.506 169 S HA 0.115 4.585 4.470 0.000 0.000 0.230 169 S C 0.682 175.295 174.600 0.022 0.000 1.066 169 S CA 0.427 58.637 58.200 0.017 0.000 0.940 169 S CB -0.133 63.068 63.200 0.002 0.000 0.818 169 S HN 0.674 nan 8.310 nan 0.000 0.518 170 T N 1.203 115.791 114.554 0.055 0.000 2.905 170 T HA 0.670 5.021 4.350 0.000 0.000 0.283 170 T C 0.053 174.756 174.700 0.005 0.000 1.031 170 T CA -0.338 61.779 62.100 0.028 0.000 1.002 170 T CB 1.205 70.093 68.868 0.033 0.000 1.200 170 T HN 0.387 nan 8.240 nan 0.000 0.560 171 S N 0.004 115.685 115.700 -0.031 0.000 2.579 171 S HA 0.572 5.042 4.470 0.000 0.000 0.275 171 S C 0.084 174.638 174.600 -0.076 0.000 1.345 171 S CA -0.647 57.504 58.200 -0.082 0.000 1.031 171 S CB -0.036 63.135 63.200 -0.049 0.000 0.892 171 S HN 1.342 nan 8.310 nan 0.000 0.529 172 A N 1.073 123.793 122.820 -0.167 0.000 2.413 172 A HA 0.771 5.091 4.320 0.000 0.000 0.307 172 A C 0.751 178.305 177.584 -0.049 0.000 1.087 172 A CA -0.239 51.727 52.037 -0.118 0.000 0.750 172 A CB 1.460 20.235 19.000 -0.374 0.000 1.296 172 A HN 1.141 nan 8.150 nan 0.000 0.423 173 T N -2.212 112.356 114.554 0.023 0.000 3.057 173 T HA 0.358 4.708 4.350 0.000 0.000 0.254 173 T C 0.179 174.927 174.700 0.080 0.000 0.965 173 T CA 0.582 62.708 62.100 0.044 0.000 0.978 173 T CB 0.158 69.047 68.868 0.035 0.000 1.169 173 T HN 0.797 nan 8.240 nan 0.000 0.489 174 E N -0.085 120.178 120.200 0.106 0.000 2.397 174 E HA 0.259 4.609 4.350 0.000 0.000 0.293 174 E C -2.150 174.568 176.600 0.197 0.000 0.930 174 E CA -0.683 55.802 56.400 0.142 0.000 0.793 174 E CB 2.035 31.787 29.700 0.087 0.000 1.259 174 E HN 0.333 nan 8.360 nan 0.000 0.406 175 Y N 2.866 123.260 120.300 0.157 0.000 2.376 175 Y HA 0.583 5.133 4.550 0.000 0.000 0.325 175 Y C -0.603 175.373 175.900 0.127 0.000 1.199 175 Y CA -0.286 57.923 58.100 0.183 0.000 1.206 175 Y CB 1.386 40.012 38.460 0.278 0.000 1.229 175 Y HN 0.648 nan 8.280 nan 0.000 0.480 176 E N 5.245 125.006 120.200 -0.732 0.000 2.352 176 E HA 0.413 4.763 4.350 0.000 0.000 0.280 176 E C -2.079 174.132 176.600 -0.649 0.000 0.930 176 E CA -1.082 55.061 56.400 -0.428 0.000 0.765 176 E CB 1.881 31.474 29.700 -0.179 0.000 1.219 176 E HN 0.741 nan 8.360 nan 0.000 0.434 177 M N 4.394 123.868 119.600 -0.210 0.000 2.151 177 M HA 0.267 4.747 4.480 0.000 0.000 0.290 177 M C -1.864 174.460 176.300 0.041 0.000 0.965 177 M CA -0.264 55.002 55.300 -0.055 0.000 0.930 177 M CB 1.410 34.101 32.600 0.151 0.000 1.560 177 M HN 0.344 nan 8.290 nan 0.000 0.438 178 Q N 4.300 124.118 119.800 0.029 0.000 2.342 178 Q HA 0.537 4.877 4.340 0.000 0.000 0.267 178 Q C -1.516 174.528 176.000 0.074 0.000 1.038 178 Q CA -0.983 54.866 55.803 0.077 0.000 0.832 178 Q CB 2.659 31.429 28.738 0.053 0.000 1.323 178 Q HN 0.886 nan 8.270 nan 0.000 0.448 179 L N 4.186 125.462 121.223 0.089 0.000 2.259 179 L HA 0.354 4.694 4.340 0.000 0.000 0.288 179 L C -1.186 175.736 176.870 0.086 0.000 1.051 179 L CA -0.636 54.254 54.840 0.083 0.000 0.824 179 L CB 0.521 42.622 42.059 0.070 0.000 1.206 179 L HN 0.687 nan 8.230 nan 0.000 0.429 180 L N 1.480 122.761 121.223 0.096 0.000 2.332 180 L HA 0.708 5.049 4.340 0.000 0.000 0.269 180 L C -0.639 176.277 176.870 0.077 0.000 1.016 180 L CA -0.645 54.237 54.840 0.070 0.000 0.809 180 L CB 1.352 43.432 42.059 0.035 0.000 1.280 180 L HN 0.422 nan 8.230 nan 0.000 0.447 181 D N 0.338 120.754 120.400 0.027 0.000 2.458 181 D HA 0.527 5.167 4.640 0.000 0.000 0.258 181 D C 0.856 177.122 176.300 -0.058 0.000 1.134 181 D CA 0.719 54.720 54.000 0.003 0.000 0.915 181 D CB 0.656 41.466 40.800 0.017 0.000 1.028 181 D HN 1.019 nan 8.370 nan 0.000 0.508 182 G N 2.449 111.162 108.800 -0.145 0.000 5.229 182 G HA2 -0.339 3.622 3.960 0.000 0.000 0.250 182 G HA3 -0.339 3.622 3.960 0.000 0.000 0.250 182 G C 0.917 175.746 174.900 -0.120 0.000 1.380 182 G CA 0.459 45.456 45.100 -0.172 0.000 0.933 182 G HN 0.602 nan 8.290 nan 0.000 0.731 183 S N 0.317 115.974 115.700 -0.071 0.000 2.998 183 S HA 0.382 4.852 4.470 0.000 0.000 0.256 183 S C 0.040 174.619 174.600 -0.035 0.000 0.970 183 S CA 0.875 59.044 58.200 -0.052 0.000 1.238 183 S CB 0.923 64.093 63.200 -0.050 0.000 1.170 183 S HN 1.574 nan 8.310 nan 0.000 0.663 184 T N 0.318 114.858 114.554 -0.025 0.000 2.772 184 T HA 0.590 4.940 4.350 0.000 0.000 0.288 184 T C -0.054 174.651 174.700 0.009 0.000 0.994 184 T CA -0.538 61.556 62.100 -0.010 0.000 0.951 184 T CB 1.150 70.014 68.868 -0.006 0.000 0.933 184 T HN -0.087 nan 8.240 nan 0.000 0.447 185 V N 5.649 125.570 119.914 0.011 0.000 2.409 185 V HA -0.012 4.108 4.120 0.000 0.000 0.270 185 V C 1.638 177.780 176.094 0.082 0.000 1.019 185 V CA 0.014 62.340 62.300 0.043 0.000 1.066 185 V CB -0.431 31.401 31.823 0.016 0.000 1.021 185 V HN 0.921 nan 8.190 nan 0.000 0.476 186 V N 4.380 124.343 119.914 0.081 0.000 2.302 186 V HA 0.010 4.130 4.120 0.000 0.000 0.243 186 V C 0.921 177.068 176.094 0.088 0.000 1.036 186 V CA 1.364 63.709 62.300 0.074 0.000 1.020 186 V CB -0.435 31.423 31.823 0.057 0.000 0.657 186 V HN 0.813 nan 8.190 nan 0.000 0.453 187 K N -0.553 119.906 120.400 0.099 0.000 2.444 187 K HA 0.697 5.017 4.320 0.000 0.000 0.252 187 K C -1.281 175.414 176.600 0.159 0.000 0.993 187 K CA -0.591 55.728 56.287 0.054 0.000 0.847 187 K CB 2.772 35.274 32.500 0.003 0.000 1.340 187 K HN 0.206 nan 8.250 nan 0.000 0.446 188 F N -1.635 118.288 119.950 -0.045 0.000 2.693 188 F HA 0.534 5.061 4.527 0.000 0.000 0.309 188 F C -1.624 174.125 175.800 -0.085 0.000 1.129 188 F CA -1.200 56.768 58.000 -0.055 0.000 0.948 188 F CB 1.098 40.067 39.000 -0.053 0.000 1.315 188 F HN 0.248 nan 8.300 nan 0.000 0.447 189 L N 2.945 124.235 121.223 0.112 0.000 2.637 189 L HA 0.378 4.718 4.340 0.000 0.000 0.241 189 L C -0.299 176.666 176.870 0.160 0.000 1.398 189 L CA -0.405 54.435 54.840 0.000 0.000 0.895 189 L CB 0.890 42.942 42.059 -0.012 0.000 1.183 189 L HN 0.633 nan 8.230 nan 0.000 0.497 190 K N 0.807 121.374 120.400 0.279 0.000 2.401 190 K HA 0.389 4.709 4.320 0.000 0.000 0.278 190 K C -0.667 176.046 176.600 0.187 0.000 1.018 190 K CA 0.042 56.483 56.287 0.257 0.000 0.981 190 K CB 1.415 34.121 32.500 0.342 0.000 0.933 190 K HN 0.060 nan 8.250 nan 0.000 0.477 191 V N 3.769 123.819 119.914 0.227 0.000 2.623 191 V HA 0.159 4.279 4.120 0.000 0.000 0.304 191 V C -0.679 175.541 176.094 0.211 0.000 1.054 191 V CA -0.904 61.529 62.300 0.220 0.000 0.882 191 V CB 2.056 34.050 31.823 0.285 0.000 1.002 191 V HN 0.487 nan 8.190 nan 0.000 0.424 192 V N 4.918 124.933 119.914 0.168 0.000 2.192 192 V HA 0.513 4.633 4.120 0.000 0.000 0.264 192 V C -0.840 175.385 176.094 0.218 0.000 1.155 192 V CA -0.525 61.869 62.300 0.156 0.000 1.005 192 V CB -0.317 31.564 31.823 0.097 0.000 1.201 192 V HN 0.737 nan 8.190 nan 0.000 0.468 193 Y N 1.843 122.182 120.300 0.065 0.000 2.282 193 Y HA 0.633 5.183 4.550 0.000 0.000 0.317 193 Y C -0.056 175.869 175.900 0.041 0.000 1.236 193 Y CA -0.841 57.279 58.100 0.033 0.000 1.134 193 Y CB 1.600 40.065 38.460 0.009 0.000 1.267 193 Y HN 0.550 nan 8.280 nan 0.000 0.410 194 G N 4.582 113.374 108.800 -0.014 0.000 2.481 194 G HA2 0.776 4.736 3.960 0.000 0.000 0.315 194 G HA3 0.776 4.736 3.960 0.000 0.000 0.315 194 G C -1.548 173.250 174.900 -0.170 0.000 1.231 194 G CA -0.593 44.416 45.100 -0.153 0.000 0.968 194 G HN 0.935 nan 8.290 nan 0.000 0.482 195 F N -0.710 118.895 119.950 -0.576 0.000 3.410 195 F HA 0.634 5.161 4.527 0.000 0.000 0.328 195 F C -1.984 173.540 175.800 -0.461 0.000 1.099 195 F CA -1.459 56.277 58.000 -0.440 0.000 0.841 195 F CB 1.405 40.160 39.000 -0.409 0.000 1.527 195 F HN 0.581 nan 8.300 nan 0.000 0.478 196 N N -0.167 118.153 118.700 -0.634 0.000 2.265 196 N HA 0.462 5.202 4.740 0.000 0.000 0.300 196 N C -0.289 174.922 175.510 -0.499 0.000 1.148 196 N CA 0.532 53.249 53.050 -0.555 0.000 0.772 196 N CB 2.261 40.622 38.487 -0.209 0.000 1.434 196 N HN 0.969 nan 8.380 nan 0.000 0.481 197 T N -0.651 113.720 114.554 -0.305 0.000 5.983 197 T HA -0.092 4.258 4.350 0.000 0.000 0.274 197 T C 0.162 174.818 174.700 -0.075 0.000 2.195 197 T CA 1.469 63.489 62.100 -0.134 0.000 3.709 197 T CB -1.450 67.387 68.868 -0.052 0.000 0.873 197 T HN 0.847 nan 8.240 nan 0.000 1.045 198 G N -0.024 108.666 108.800 -0.183 0.000 2.568 198 G HA2 0.622 4.582 3.960 0.000 0.000 0.313 198 G HA3 0.622 4.582 3.960 0.000 0.000 0.313 198 G C -1.553 173.478 174.900 0.219 0.000 1.227 198 G CA -0.540 44.675 45.100 0.192 0.000 0.979 198 G HN 0.286 nan 8.290 nan 0.000 0.486 199 D N -0.126 120.421 120.400 0.246 0.000 2.233 199 D HA 0.484 5.124 4.640 0.000 0.000 0.240 199 D C 0.020 176.419 176.300 0.166 0.000 1.074 199 D CA -0.234 53.848 54.000 0.136 0.000 0.838 199 D CB 1.915 42.746 40.800 0.053 0.000 1.124 199 D HN 0.289 nan 8.370 nan 0.000 0.475 200 T N 1.616 116.220 114.554 0.084 0.000 2.867 200 T HA 0.620 4.970 4.350 0.000 0.000 0.282 200 T C -1.065 173.614 174.700 -0.035 0.000 1.000 200 T CA -0.632 61.495 62.100 0.045 0.000 1.042 200 T CB 0.336 69.215 68.868 0.018 0.000 0.973 200 T HN 0.222 nan 8.240 nan 0.000 0.465 201 L N 5.202 126.422 121.223 -0.005 0.000 2.471 201 L HA 0.439 4.779 4.340 0.000 0.000 0.263 201 L C -0.623 176.267 176.870 0.034 0.000 0.985 201 L CA -0.586 54.253 54.840 -0.002 0.000 0.868 201 L CB 2.035 44.091 42.059 -0.005 0.000 1.203 201 L HN 0.448 nan 8.230 nan 0.000 0.429 202 V N 4.605 124.549 119.914 0.051 0.000 2.339 202 V HA 0.280 4.400 4.120 0.000 0.000 0.261 202 V C 0.219 176.413 176.094 0.166 0.000 1.058 202 V CA -0.229 62.150 62.300 0.133 0.000 0.897 202 V CB 1.211 33.118 31.823 0.140 0.000 1.052 202 V HN 0.529 nan 8.190 nan 0.000 0.480 203 I N 4.110 124.783 120.570 0.171 0.000 2.291 203 I HA 0.273 4.443 4.170 0.000 0.000 0.290 203 I C 1.182 177.387 176.117 0.147 0.000 1.050 203 I CA 0.088 61.469 61.300 0.135 0.000 1.245 203 I CB 0.696 38.734 38.000 0.062 0.000 1.405 203 I HN 0.573 nan 8.210 nan 0.000 0.478 204 D N 4.915 125.408 120.400 0.156 0.000 2.269 204 D HA -0.138 4.502 4.640 0.000 0.000 0.208 204 D C 1.768 177.984 176.300 -0.141 0.000 0.963 204 D CA 0.785 54.836 54.000 0.086 0.000 0.864 204 D CB 0.144 41.077 40.800 0.222 0.000 0.936 204 D HN 0.686 nan 8.370 nan 0.000 0.505 205 C N 0.592 119.866 119.300 -0.042 0.000 2.541 205 C HA -0.076 4.384 4.460 0.000 0.000 0.282 205 C C 2.535 177.420 174.990 -0.175 0.000 1.263 205 C CA 0.600 59.566 59.018 -0.086 0.000 1.709 205 C CB -1.045 26.702 27.740 0.013 0.000 2.097 205 C HN 0.386 nan 8.230 nan 0.000 0.480 206 H N -0.104 118.875 119.070 -0.153 0.000 2.524 206 H HA 0.013 4.569 4.556 0.000 0.000 0.282 206 H C 0.483 175.683 175.328 -0.212 0.000 1.016 206 H CA 1.204 57.165 56.048 -0.144 0.000 1.270 206 H CB -0.186 29.528 29.762 -0.080 0.000 1.394 206 H HN 0.628 nan 8.280 nan 0.000 0.568 207 E N -0.931 119.116 120.200 -0.255 0.000 2.320 207 E HA -0.201 4.150 4.350 0.000 0.000 0.234 207 E C 0.302 176.894 176.600 -0.013 0.000 1.183 207 E CA 0.387 56.466 56.400 -0.535 0.000 0.713 207 E CB -1.114 28.072 29.700 -0.857 0.000 1.226 207 E HN 0.586 nan 8.360 nan 0.000 0.382 208 R N -0.248 120.324 120.500 0.120 0.000 2.892 208 R HA 0.820 5.160 4.340 0.000 0.000 0.265 208 R C -0.282 176.132 176.300 0.190 0.000 1.025 208 R CA -0.139 56.052 56.100 0.152 0.000 0.982 208 R CB 1.924 32.273 30.300 0.081 0.000 1.185 208 R HN 0.055 nan 8.270 nan 0.000 0.484 209 S N -0.084 115.704 115.700 0.146 0.000 2.500 209 S HA 0.721 5.192 4.470 0.000 0.000 0.301 209 S C -1.180 173.470 174.600 0.083 0.000 1.092 209 S CA -0.630 57.644 58.200 0.124 0.000 1.030 209 S CB 1.834 65.111 63.200 0.129 0.000 1.031 209 S HN 0.590 nan 8.310 nan 0.000 0.483 210 V N 2.401 122.357 119.914 0.069 0.000 2.638 210 V HA 0.618 4.738 4.120 0.000 0.000 0.306 210 V C -0.099 176.034 176.094 0.064 0.000 1.052 210 V CA -0.407 61.923 62.300 0.051 0.000 0.885 210 V CB 2.255 34.095 31.823 0.027 0.000 0.999 210 V HN 0.854 nan 8.190 nan 0.000 0.424 211 T N 4.166 118.749 114.554 0.048 0.000 2.908 211 T HA 0.554 4.904 4.350 0.000 0.000 0.290 211 T C 0.361 175.052 174.700 -0.016 0.000 1.034 211 T CA -0.309 61.806 62.100 0.026 0.000 1.010 211 T CB 0.997 69.829 68.868 -0.060 0.000 1.068 211 T HN 0.722 nan 8.240 nan 0.000 0.481 212 L N 2.333 123.595 121.223 0.065 0.000 4.137 212 L HA -0.394 3.946 4.340 0.000 0.000 0.421 212 L C 1.089 178.005 176.870 0.077 0.000 1.162 212 L CA 1.618 56.523 54.840 0.109 0.000 0.978 212 L CB -1.987 40.024 42.059 -0.079 0.000 1.957 212 L HN 1.201 nan 8.230 nan 0.000 0.978 213 N N -3.095 115.648 118.700 0.072 0.000 2.984 213 N HA -0.200 4.540 4.740 0.000 0.000 0.227 213 N C 1.020 176.538 175.510 0.014 0.000 0.903 213 N CA 2.032 55.105 53.050 0.038 0.000 0.995 213 N CB -1.952 36.556 38.487 0.036 0.000 1.065 213 N HN 0.855 nan 8.380 nan 0.000 0.585 214 G N -1.643 107.162 108.800 0.008 0.000 2.619 214 G HA2 0.341 4.301 3.960 0.000 0.000 0.201 214 G HA3 0.341 4.301 3.960 0.000 0.000 0.201 214 G C 0.101 175.001 174.900 0.000 0.000 1.188 214 G CA 0.845 45.944 45.100 -0.001 0.000 0.663 214 G HN 0.593 nan 8.290 nan 0.000 0.757 215 Q N 1.521 121.320 119.800 -0.001 0.000 2.340 215 Q HA 0.240 4.580 4.340 0.000 0.000 0.249 215 Q C -0.964 175.048 176.000 0.021 0.000 0.957 215 Q CA -0.321 55.486 55.803 0.005 0.000 0.882 215 Q CB 1.676 30.414 28.738 0.000 0.000 1.235 215 Q HN 0.402 nan 8.270 nan 0.000 0.439 216 D N 1.521 121.935 120.400 0.023 0.000 2.424 216 D HA 0.041 4.681 4.640 0.000 0.000 0.244 216 D C -0.268 176.059 176.300 0.043 0.000 1.134 216 D CA 0.021 54.042 54.000 0.035 0.000 0.881 216 D CB 0.485 41.302 40.800 0.028 0.000 1.191 216 D HN 0.304 nan 8.370 nan 0.000 0.445 217 I N 4.719 125.328 120.570 0.065 0.000 2.979 217 I HA 0.058 4.228 4.170 0.000 0.000 0.337 217 I C 0.953 177.112 176.117 0.071 0.000 1.453 217 I CA -0.270 61.075 61.300 0.075 0.000 0.891 217 I CB -0.055 38.036 38.000 0.151 0.000 1.887 217 I HN 0.511 nan 8.210 nan 0.000 0.546 218 M N 2.337 121.972 119.600 0.059 0.000 2.117 218 M HA -0.046 4.434 4.480 0.000 0.000 0.262 218 M C -0.587 175.744 176.300 0.051 0.000 1.065 218 M CA 2.704 58.048 55.300 0.072 0.000 1.114 218 M CB -1.050 31.594 32.600 0.074 0.000 1.361 218 M HN 0.090 nan 8.290 nan 0.000 0.408 219 P HA 0.082 nan 4.420 nan 0.000 0.230 219 P C 0.856 178.162 177.300 0.010 0.000 1.158 219 P CA 1.172 64.277 63.100 0.008 0.000 0.769 219 P CB -0.249 31.441 31.700 -0.016 0.000 0.807 220 A N 0.216 123.051 122.820 0.025 0.000 1.972 220 A HA -0.009 4.312 4.320 0.000 0.000 0.219 220 A C 1.764 179.381 177.584 0.055 0.000 1.169 220 A CA 1.403 53.471 52.037 0.052 0.000 0.635 220 A CB -1.685 17.377 19.000 0.104 0.000 0.810 220 A HN 0.260 nan 8.150 nan 0.000 0.446 221 L N 0.683 121.925 121.223 0.031 0.000 2.388 221 L HA 0.365 4.705 4.340 0.000 0.000 0.252 221 L C 1.532 178.385 176.870 -0.028 0.000 1.357 221 L CA 0.151 54.980 54.840 -0.018 0.000 1.214 221 L CB -1.733 40.269 42.059 -0.094 0.000 1.392 221 L HN 0.466 nan 8.230 nan 0.000 0.432 222 L N 0.485 121.715 121.223 0.012 0.000 2.054 222 L HA -0.172 4.168 4.340 0.000 0.000 0.220 222 L C 1.195 178.065 176.870 -0.000 0.000 1.081 222 L CA 2.431 57.281 54.840 0.016 0.000 0.780 222 L CB -0.063 42.026 42.059 0.050 0.000 0.893 222 L HN 0.774 nan 8.230 nan 0.000 0.438 223 I N -2.123 118.433 120.570 -0.023 0.000 3.067 223 I HA 0.171 4.341 4.170 0.000 0.000 0.312 223 I C 0.206 176.258 176.117 -0.108 0.000 1.073 223 I CA -0.676 60.608 61.300 -0.027 0.000 1.016 223 I CB 1.549 39.560 38.000 0.018 0.000 1.227 223 I HN -0.086 nan 8.210 nan 0.000 0.456 224 Q N 2.687 122.419 119.800 -0.114 0.000 2.489 224 Q HA 0.211 4.551 4.340 0.000 0.000 0.231 224 Q C -0.764 175.050 176.000 -0.310 0.000 1.273 224 Q CA 0.594 56.302 55.803 -0.159 0.000 0.898 224 Q CB -0.163 28.529 28.738 -0.076 0.000 1.545 224 Q HN 0.518 nan 8.270 nan 0.000 0.538 225 S N 4.161 119.595 115.700 -0.444 0.000 2.498 225 S HA 0.061 4.531 4.470 0.000 0.000 0.314 225 S C -0.691 173.501 174.600 -0.680 0.000 1.141 225 S CA -0.612 57.163 58.200 -0.709 0.000 1.087 225 S CB -0.198 62.677 63.200 -0.542 0.000 1.178 225 S HN 0.626 nan 8.310 nan 0.000 0.533 226 D N 2.857 122.920 120.400 -0.562 0.000 2.629 226 D HA -0.028 4.612 4.640 0.000 0.000 0.228 226 D C -0.279 175.812 176.300 -0.349 0.000 1.127 226 D CA 0.947 54.733 54.000 -0.358 0.000 0.855 226 D CB 0.389 41.072 40.800 -0.196 0.000 1.180 226 D HN 0.517 nan 8.370 nan 0.000 0.484 227 W N 2.870 124.134 121.300 -0.059 0.000 2.218 227 W HA 0.316 4.976 4.660 0.000 0.000 0.326 227 W C 0.436 176.944 176.519 -0.019 0.000 1.276 227 W CA -0.835 56.495 57.345 -0.026 0.000 1.210 227 W CB 0.271 29.720 29.460 -0.017 0.000 1.143 227 W HN 0.231 nan 8.180 nan 0.000 0.563 228 I N 0.314 121.032 120.570 0.247 0.000 2.460 228 I HA 0.581 4.751 4.170 0.000 0.000 0.298 228 I C -0.692 175.491 176.117 0.111 0.000 0.989 228 I CA -1.127 60.254 61.300 0.135 0.000 1.173 228 I CB 1.554 39.609 38.000 0.093 0.000 1.338 228 I HN 0.447 nan 8.210 nan 0.000 0.456 229 Q N 4.727 124.559 119.800 0.054 0.000 2.433 229 Q HA 0.657 4.997 4.340 0.000 0.000 0.279 229 Q C -1.557 174.420 176.000 -0.038 0.000 1.105 229 Q CA -0.947 54.862 55.803 0.010 0.000 0.815 229 Q CB 2.772 31.510 28.738 -0.000 0.000 1.403 229 Q HN 0.530 nan 8.270 nan 0.000 0.435 230 L N 2.023 123.191 121.223 -0.091 0.000 2.277 230 L HA 0.365 4.705 4.340 0.000 0.000 0.284 230 L C -0.459 176.307 176.870 -0.172 0.000 1.028 230 L CA -0.055 54.683 54.840 -0.171 0.000 0.835 230 L CB 0.895 42.770 42.059 -0.306 0.000 1.215 230 L HN 0.450 nan 8.230 nan 0.000 0.425 231 K N 5.092 125.412 120.400 -0.134 0.000 2.295 231 K HA 0.321 4.641 4.320 0.000 0.000 0.270 231 K C -2.207 174.309 176.600 -0.140 0.000 1.011 231 K CA -1.445 54.775 56.287 -0.112 0.000 0.953 231 K CB 0.441 32.898 32.500 -0.072 0.000 0.956 231 K HN 0.305 nan 8.250 nan 0.000 0.477 232 P HA 0.011 nan 4.420 nan 0.000 0.277 232 P C -0.769 176.482 177.300 -0.082 0.000 1.240 232 P CA -0.031 62.996 63.100 -0.122 0.000 0.798 232 P CB 0.845 32.479 31.700 -0.110 0.000 0.979 233 Q N -2.758 117.000 119.800 -0.069 0.000 2.439 233 Q HA -0.129 4.211 4.340 0.000 0.000 0.247 233 Q C -0.527 175.447 176.000 -0.043 0.000 0.899 233 Q CA 0.897 56.679 55.803 -0.035 0.000 1.201 233 Q CB -2.519 26.214 28.738 -0.010 0.000 1.608 233 Q HN 0.374 nan 8.270 nan 0.000 0.563 234 V N 0.931 120.800 119.914 -0.075 0.000 2.841 234 V HA 0.393 4.513 4.120 0.000 0.000 0.310 234 V C 0.115 176.129 176.094 -0.133 0.000 1.090 234 V CA -0.983 61.270 62.300 -0.078 0.000 0.930 234 V CB 2.369 34.157 31.823 -0.058 0.000 1.014 234 V HN 0.093 nan 8.190 nan 0.000 0.425 235 N N 1.633 120.237 118.700 -0.160 0.000 2.530 235 N HA 0.349 5.090 4.740 0.000 0.000 0.273 235 N C -0.370 174.928 175.510 -0.352 0.000 1.173 235 N CA 0.132 52.991 53.050 -0.318 0.000 0.967 235 N CB 1.302 39.498 38.487 -0.486 0.000 1.109 235 N HN 0.681 nan 8.380 nan 0.000 0.453 236 T N 2.772 117.097 114.554 -0.382 0.000 2.833 236 T HA 0.292 4.642 4.350 0.000 0.000 0.297 236 T C -0.537 173.986 174.700 -0.295 0.000 1.015 236 T CA -0.411 61.546 62.100 -0.238 0.000 0.963 236 T CB -0.006 68.771 68.868 -0.152 0.000 0.955 236 T HN 0.189 nan 8.240 nan 0.000 0.449 237 Y N 3.392 123.689 120.300 -0.005 0.000 2.336 237 Y HA 0.549 5.099 4.550 0.000 0.000 0.335 237 Y C 0.322 176.226 175.900 0.007 0.000 1.046 237 Y CA -0.907 57.193 58.100 0.001 0.000 1.198 237 Y CB 0.437 38.897 38.460 0.000 0.000 1.182 237 Y HN 0.396 nan 8.280 nan 0.000 0.502 238 L N 4.032 125.330 121.223 0.125 0.000 2.381 238 L HA 0.611 4.951 4.340 0.000 0.000 0.268 238 L C -0.629 176.283 176.870 0.071 0.000 0.997 238 L CA -1.041 53.849 54.840 0.082 0.000 0.818 238 L CB 2.435 44.527 42.059 0.056 0.000 1.310 238 L HN 0.475 nan 8.230 nan 0.000 0.416 239 K N 1.961 122.387 120.400 0.043 0.000 2.507 239 K HA 0.807 5.127 4.320 0.000 0.000 0.252 239 K C -1.407 175.177 176.600 -0.026 0.000 0.943 239 K CA -0.372 55.923 56.287 0.013 0.000 0.808 239 K CB 2.156 34.659 32.500 0.004 0.000 1.142 239 K HN 0.740 nan 8.250 nan 0.000 0.426 240 A N 1.685 124.482 122.820 -0.038 0.000 2.337 240 A HA 0.354 4.674 4.320 0.000 0.000 0.331 240 A C 0.912 178.411 177.584 -0.142 0.000 1.137 240 A CA -0.475 51.494 52.037 -0.114 0.000 0.807 240 A CB 1.025 20.017 19.000 -0.013 0.000 1.250 240 A HN 0.853 nan 8.150 nan 0.000 0.468 241 T N -1.086 113.302 114.554 -0.278 0.000 3.035 241 T HA 0.058 4.408 4.350 0.000 0.000 0.268 241 T C 0.562 175.242 174.700 -0.034 0.000 1.109 241 T CA 1.091 63.096 62.100 -0.159 0.000 1.119 241 T CB -0.080 68.669 68.868 -0.198 0.000 0.900 241 T HN 0.556 nan 8.240 nan 0.000 0.503 242 Q N 0.742 120.545 119.800 0.005 0.000 2.377 242 Q HA 0.365 4.705 4.340 0.000 0.000 0.279 242 Q C -3.174 172.836 176.000 0.018 0.000 1.049 242 Q CA -2.266 53.562 55.803 0.040 0.000 0.825 242 Q CB 2.547 31.321 28.738 0.061 0.000 1.401 242 Q HN 0.036 nan 8.270 nan 0.000 0.404 243 P HA 0.017 nan 4.420 nan 0.000 0.256 243 P C -0.768 176.512 177.300 -0.033 0.000 1.189 243 P CA 0.822 63.911 63.100 -0.017 0.000 0.808 243 P CB 0.440 32.126 31.700 -0.023 0.000 0.793 244 S N 1.672 117.376 115.700 0.007 0.000 2.768 244 S HA 0.679 5.149 4.470 0.000 0.000 0.300 244 S C 0.056 174.659 174.600 0.005 0.000 1.122 244 S CA -0.450 57.755 58.200 0.008 0.000 0.995 244 S CB 1.355 64.613 63.200 0.097 0.000 1.195 244 S HN 0.278 nan 8.310 nan 0.000 0.547 245 T N 0.917 115.476 114.554 0.007 0.000 2.952 245 T HA 0.575 4.926 4.350 0.000 0.000 0.305 245 T C -1.650 173.074 174.700 0.040 0.000 1.064 245 T CA -0.330 61.779 62.100 0.015 0.000 1.008 245 T CB 1.013 69.876 68.868 -0.009 0.000 1.078 245 T HN 0.381 nan 8.240 nan 0.000 0.459 246 I N 4.925 125.533 120.570 0.064 0.000 2.382 246 I HA 0.584 4.754 4.170 0.000 0.000 0.286 246 I C -1.039 175.151 176.117 0.122 0.000 1.002 246 I CA -0.502 60.861 61.300 0.106 0.000 1.135 246 I CB 1.117 39.193 38.000 0.127 0.000 1.288 246 I HN 0.352 nan 8.210 nan 0.000 0.448 247 V N 9.057 129.033 119.914 0.103 0.000 2.347 247 V HA 0.540 4.660 4.120 0.000 0.000 0.280 247 V C -0.361 175.813 176.094 0.134 0.000 1.021 247 V CA -0.545 61.785 62.300 0.050 0.000 0.847 247 V CB 0.649 32.471 31.823 -0.001 0.000 0.990 247 V HN 0.587 nan 8.190 nan 0.000 0.444 248 F N 1.669 121.622 119.950 0.005 0.000 2.613 248 F HA 0.841 5.368 4.527 0.000 0.000 0.314 248 F C -0.449 175.356 175.800 0.009 0.000 1.075 248 F CA -0.854 57.148 58.000 0.004 0.000 0.945 248 F CB 2.187 41.181 39.000 -0.009 0.000 1.310 248 F HN 0.323 nan 8.300 nan 0.000 0.467 249 T N 1.380 116.029 114.554 0.158 0.000 2.786 249 T HA 0.302 4.653 4.350 0.000 0.000 0.283 249 T C -0.750 174.056 174.700 0.176 0.000 0.992 249 T CA -0.458 61.685 62.100 0.071 0.000 0.954 249 T CB 0.506 69.436 68.868 0.104 0.000 0.934 249 T HN 0.788 nan 8.240 nan 0.000 0.440 250 E N 3.602 123.871 120.200 0.114 0.000 2.529 250 E HA 0.128 4.478 4.350 0.000 0.000 0.259 250 E C -0.294 176.133 176.600 -0.288 0.000 0.966 250 E CA 0.480 56.871 56.400 -0.015 0.000 0.937 250 E CB 0.583 30.332 29.700 0.083 0.000 0.923 250 E HN 0.440 nan 8.360 nan 0.000 0.468 251 K N 2.285 122.275 120.400 -0.683 0.000 2.426 251 K HA 0.539 4.859 4.320 0.000 0.000 0.251 251 K C -1.278 174.689 176.600 -1.055 0.000 0.941 251 K CA -0.606 55.249 56.287 -0.720 0.000 0.808 251 K CB 1.332 33.554 32.500 -0.464 0.000 1.265 251 K HN 0.263 nan 8.250 nan 0.000 0.432 252 F N 1.170 120.992 119.950 -0.213 0.000 2.613 252 F HA 0.452 4.980 4.527 0.000 0.000 0.310 252 F C -0.195 175.483 175.800 -0.204 0.000 1.085 252 F CA -0.983 56.919 58.000 -0.163 0.000 0.945 252 F CB 1.101 40.028 39.000 -0.122 0.000 1.298 252 F HN 0.139 nan 8.300 nan 0.000 0.455 253 L N 0.000 121.226 121.223 0.004 0.000 2.949 253 L HA 0.000 4.340 4.340 0.000 0.000 0.249 253 L CA 0.000 54.770 54.840 -0.117 0.000 0.813 253 L CB 0.000 41.960 42.059 -0.166 0.000 0.961 253 L HN 0.000 nan 8.230 nan 0.000 0.502