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 1llt_1_A DATA FIRST_RESID 1 DATA SEQUENCE GVFNYETETT SVIPAARLFK AFILDGDNLF PKVAPQAISS VENISGNGGP DATA SEQUENCE GTIKKISFPE GLPFKYVKDR VDEVDHTNFK YNYSVIEGGP IGDTLEKISN DATA SEQUENCE EIKIVATPDG GSILKISNKY HTKGDHEVKA EQVKASKEMG ETLLRAVESY DATA SEQUENCE LLAHSDAYN 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 1 G C 0.000 174.619 174.900 -0.469 0.000 0.946 1 G CA 0.000 44.912 45.100 -0.314 0.000 0.502 2 V N 0.469 119.964 119.914 -0.699 0.000 2.443 2 V HA 0.662 4.783 4.120 0.001 0.000 0.293 2 V C -1.268 174.371 176.094 -0.757 0.000 1.021 2 V CA -0.559 61.364 62.300 -0.629 0.000 0.848 2 V CB 0.986 32.535 31.823 -0.458 0.000 0.998 2 V HN 0.534 nan 8.190 nan 0.000 0.424 3 F N 2.803 122.641 119.950 -0.186 0.000 2.495 3 F HA 0.601 5.128 4.527 0.001 0.000 0.327 3 F C 0.181 175.739 175.800 -0.403 0.000 1.103 3 F CA -0.865 56.952 58.000 -0.306 0.000 0.949 3 F CB 1.900 40.722 39.000 -0.296 0.000 1.142 3 F HN 0.490 nan 8.300 nan 0.000 0.457 4 N N 1.768 120.253 118.700 -0.358 0.000 2.354 4 N HA 0.473 5.213 4.740 0.001 0.000 0.287 4 N C -1.993 173.245 175.510 -0.452 0.000 1.016 4 N CA -0.459 52.412 53.050 -0.298 0.000 0.871 4 N CB 0.863 39.263 38.487 -0.145 0.000 1.299 4 N HN 0.368 nan 8.380 nan 0.000 0.482 5 Y N 0.642 121.025 120.300 0.139 0.000 2.409 5 Y HA 0.456 5.006 4.550 0.000 0.000 0.343 5 Y C 0.086 176.038 175.900 0.085 0.000 0.973 5 Y CA -0.799 57.359 58.100 0.097 0.000 1.064 5 Y CB 1.692 40.210 38.460 0.096 0.000 1.207 5 Y HN 0.413 nan 8.280 nan 0.000 0.452 6 E N 0.721 121.047 120.200 0.210 0.000 2.281 6 E HA 0.790 5.141 4.350 0.001 0.000 0.262 6 E C -0.895 175.774 176.600 0.116 0.000 0.933 6 E CA -1.076 55.404 56.400 0.133 0.000 0.809 6 E CB 2.404 32.157 29.700 0.088 0.000 1.242 6 E HN 0.641 nan 8.360 nan 0.000 0.418 7 T N -1.677 112.932 114.554 0.092 0.000 2.821 7 T HA 0.547 4.898 4.350 0.001 0.000 0.306 7 T C -1.039 173.697 174.700 0.061 0.000 1.313 7 T CA -1.055 61.088 62.100 0.073 0.000 1.012 7 T CB 1.719 70.633 68.868 0.077 0.000 1.298 7 T HN 0.414 nan 8.240 nan 0.000 0.502 8 E N 0.910 121.137 120.200 0.045 0.000 2.313 8 E HA 0.488 4.839 4.350 0.001 0.000 0.280 8 E C -1.236 175.376 176.600 0.021 0.000 0.898 8 E CA -0.857 55.564 56.400 0.035 0.000 0.803 8 E CB 2.127 31.846 29.700 0.031 0.000 1.286 8 E HN 0.913 nan 8.360 nan 0.000 0.401 9 T N -0.413 114.147 114.554 0.010 0.000 2.841 9 T HA 0.523 4.874 4.350 0.001 0.000 0.283 9 T C 0.186 174.872 174.700 -0.023 0.000 1.000 9 T CA -0.677 61.419 62.100 -0.007 0.000 0.977 9 T CB 1.725 70.584 68.868 -0.015 0.000 0.979 9 T HN 0.106 nan 8.240 nan 0.000 0.446 10 T N 2.320 116.860 114.554 -0.022 0.000 2.899 10 T HA 0.653 5.004 4.350 0.001 0.000 0.284 10 T C -0.068 174.606 174.700 -0.043 0.000 1.004 10 T CA -0.626 61.458 62.100 -0.027 0.000 1.043 10 T CB 1.261 70.119 68.868 -0.016 0.000 1.013 10 T HN 0.843 nan 8.240 nan 0.000 0.518 11 S N 0.096 115.768 115.700 -0.048 0.000 2.533 11 S HA 0.374 4.844 4.470 0.001 0.000 0.271 11 S C 0.771 175.346 174.600 -0.041 0.000 1.143 11 S CA -0.810 57.356 58.200 -0.056 0.000 0.891 11 S CB 1.305 64.447 63.200 -0.096 0.000 1.105 11 S HN 0.353 nan 8.310 nan 0.000 0.468 12 V N 3.636 123.531 119.914 -0.031 0.000 2.591 12 V HA 0.071 4.192 4.120 0.001 0.000 0.249 12 V C 0.981 177.061 176.094 -0.024 0.000 1.053 12 V CA 0.729 63.017 62.300 -0.021 0.000 1.068 12 V CB -0.451 31.365 31.823 -0.011 0.000 0.689 12 V HN 0.716 nan 8.190 nan 0.000 0.462 13 I N 3.279 123.830 120.570 -0.031 0.000 2.752 13 I HA 0.100 4.270 4.170 0.001 0.000 0.289 13 I C -1.893 174.195 176.117 -0.048 0.000 1.197 13 I CA -2.312 58.969 61.300 -0.032 0.000 1.432 13 I CB -0.397 37.581 38.000 -0.037 0.000 1.359 13 I HN 0.169 nan 8.210 nan 0.000 0.571 14 P HA 0.049 nan 4.420 nan 0.000 0.269 14 P C 0.430 177.659 177.300 -0.118 0.000 1.215 14 P CA -0.194 62.871 63.100 -0.058 0.000 0.780 14 P CB 0.824 32.506 31.700 -0.030 0.000 0.898 15 A N 3.617 126.326 122.820 -0.186 0.000 1.892 15 A HA -0.233 4.088 4.320 0.001 0.000 0.218 15 A C 2.322 179.542 177.584 -0.607 0.000 1.188 15 A CA 2.686 54.481 52.037 -0.403 0.000 0.631 15 A CB -1.721 16.988 19.000 -0.485 0.000 0.822 15 A HN 0.609 nan 8.150 nan 0.000 0.447 16 A N -0.595 121.970 122.820 -0.424 0.000 1.892 16 A HA -0.234 4.086 4.320 0.001 0.000 0.218 16 A C 2.302 179.889 177.584 0.004 0.000 1.188 16 A CA 2.074 54.008 52.037 -0.170 0.000 0.631 16 A CB -0.503 18.539 19.000 0.069 0.000 0.822 16 A HN 0.586 nan 8.150 nan 0.000 0.447 17 R N -1.144 119.355 120.500 -0.003 0.000 2.075 17 R HA -0.022 4.318 4.340 0.001 0.000 0.226 17 R C 2.068 178.367 176.300 -0.000 0.000 1.114 17 R CA 1.261 57.389 56.100 0.047 0.000 0.972 17 R CB -0.355 29.973 30.300 0.046 0.000 0.869 17 R HN 0.422 nan 8.270 nan 0.000 0.437 18 L N 0.647 121.845 121.223 -0.042 0.000 2.079 18 L HA -0.141 4.199 4.340 0.001 0.000 0.210 18 L C 1.891 178.773 176.870 0.020 0.000 1.081 18 L CA 1.614 56.428 54.840 -0.044 0.000 0.752 18 L CB -0.688 41.326 42.059 -0.076 0.000 0.896 18 L HN 0.203 nan 8.230 nan 0.000 0.433 19 F N 0.472 120.357 119.950 -0.109 0.000 2.102 19 F HA -0.218 4.309 4.527 0.001 0.000 0.298 19 F C 2.286 178.092 175.800 0.010 0.000 1.105 19 F CA 1.925 59.924 58.000 -0.001 0.000 1.239 19 F CB -0.327 38.697 39.000 0.040 0.000 0.991 19 F HN 0.037 nan 8.300 nan 0.000 0.474 20 K N 0.119 120.454 120.400 -0.108 0.000 2.063 20 K HA -0.137 4.184 4.320 0.001 0.000 0.208 20 K C 2.271 178.595 176.600 -0.460 0.000 1.048 20 K CA 1.396 57.563 56.287 -0.199 0.000 0.928 20 K CB -0.526 32.052 32.500 0.129 0.000 0.713 20 K HN 0.386 nan 8.250 nan 0.000 0.442 21 A N 0.635 123.049 122.820 -0.676 0.000 1.861 21 A HA -0.055 4.265 4.320 0.001 0.000 0.212 21 A C 1.940 179.187 177.584 -0.562 0.000 1.199 21 A CA 0.617 52.029 52.037 -1.040 0.000 0.613 21 A CB -0.540 17.822 19.000 -1.063 0.000 0.846 21 A HN 0.261 nan 8.150 nan 0.000 0.446 22 F N 0.208 119.889 119.950 -0.449 0.000 2.206 22 F HA -0.026 4.502 4.527 0.001 0.000 0.298 22 F C 1.758 177.385 175.800 -0.289 0.000 1.090 22 F CA 1.200 59.032 58.000 -0.280 0.000 1.323 22 F CB 0.188 39.156 39.000 -0.054 0.000 1.028 22 F HN 0.102 nan 8.300 nan 0.000 0.492 23 I N -1.141 119.186 120.570 -0.405 0.000 3.132 23 I HA -0.025 4.145 4.170 0.001 0.000 0.255 23 I C 2.292 178.000 176.117 -0.682 0.000 1.118 23 I CA 0.495 61.429 61.300 -0.609 0.000 1.463 23 I CB -1.308 36.381 38.000 -0.519 0.000 1.356 23 I HN 0.068 nan 8.210 nan 0.000 0.463 24 L N 0.554 121.303 121.223 -0.790 0.000 2.191 24 L HA -0.175 4.165 4.340 0.001 0.000 0.212 24 L C 0.708 177.385 176.870 -0.321 0.000 1.103 24 L CA 1.704 56.236 54.840 -0.512 0.000 0.769 24 L CB 0.081 41.855 42.059 -0.474 0.000 0.908 24 L HN 0.234 nan 8.230 nan 0.000 0.438 25 D N -1.623 118.555 120.400 -0.371 0.000 2.819 25 D HA 0.156 4.797 4.640 0.001 0.000 0.326 25 D C 1.234 177.260 176.300 -0.456 0.000 1.408 25 D CA 0.459 54.295 54.000 -0.274 0.000 0.811 25 D CB 0.647 41.422 40.800 -0.041 0.000 1.148 25 D HN 0.181 nan 8.370 nan 0.000 0.457 26 G N 0.580 109.016 108.800 -0.607 0.000 2.404 26 G HA2 -0.207 3.753 3.960 0.001 0.000 0.215 26 G HA3 -0.207 3.753 3.960 0.001 0.000 0.215 26 G C 1.131 175.681 174.900 -0.584 0.000 1.174 26 G CA 0.706 45.179 45.100 -1.045 0.000 0.780 26 G HN 0.364 nan 8.290 nan 0.000 0.537 27 D N 0.499 120.752 120.400 -0.245 0.000 2.403 27 D HA -0.048 4.592 4.640 0.001 0.000 0.227 27 D C 1.001 177.237 176.300 -0.107 0.000 0.995 27 D CA 0.457 54.400 54.000 -0.095 0.000 0.928 27 D CB -0.043 40.713 40.800 -0.073 0.000 0.887 27 D HN 0.247 nan 8.370 nan 0.000 0.529 28 N N -0.571 118.024 118.700 -0.175 0.000 2.211 28 N HA 0.053 4.794 4.740 0.001 0.000 0.216 28 N C 1.185 176.597 175.510 -0.164 0.000 1.240 28 N CA -0.151 52.822 53.050 -0.130 0.000 0.895 28 N CB 0.882 39.311 38.487 -0.097 0.000 1.102 28 N HN 0.115 nan 8.380 nan 0.000 0.498 29 L N -0.346 120.707 121.223 -0.282 0.000 2.433 29 L HA 0.333 4.674 4.340 0.001 0.000 0.200 29 L C 1.490 178.231 176.870 -0.214 0.000 1.059 29 L CA 0.833 55.486 54.840 -0.313 0.000 0.835 29 L CB -0.454 41.355 42.059 -0.416 0.000 1.076 29 L HN -0.204 nan 8.230 nan 0.000 0.481 30 F N 1.751 121.637 119.950 -0.105 0.000 2.043 30 F HA -0.149 4.378 4.527 0.001 0.000 0.297 30 F C -0.338 175.432 175.800 -0.050 0.000 1.118 30 F CA 1.827 59.786 58.000 -0.068 0.000 1.202 30 F CB -2.685 36.272 39.000 -0.072 0.000 0.965 30 F HN 0.194 nan 8.300 nan 0.000 0.482 31 P HA -0.169 nan 4.420 nan 0.000 0.231 31 P C 1.274 178.586 177.300 0.021 0.000 1.158 31 P CA 1.595 64.737 63.100 0.070 0.000 0.763 31 P CB -0.087 31.636 31.700 0.037 0.000 0.805 32 K N 0.630 121.018 120.400 -0.020 0.000 2.190 32 K HA 0.017 4.337 4.320 0.001 0.000 0.202 32 K C 1.772 178.328 176.600 -0.074 0.000 1.045 32 K CA 0.811 57.053 56.287 -0.075 0.000 0.976 32 K CB 0.178 32.582 32.500 -0.161 0.000 0.849 32 K HN -0.008 nan 8.250 nan 0.000 0.468 33 V N -2.285 117.588 119.914 -0.070 0.000 3.647 33 V HA 0.435 4.556 4.120 0.001 0.000 0.279 33 V C 0.425 176.557 176.094 0.062 0.000 1.314 33 V CA 0.309 62.593 62.300 -0.026 0.000 1.125 33 V CB 0.525 32.318 31.823 -0.049 0.000 0.907 33 V HN 0.196 nan 8.190 nan 0.000 0.434 34 A N 0.279 123.150 122.820 0.085 0.000 3.453 34 A HA 0.690 5.011 4.320 0.001 0.000 0.262 34 A C -1.869 175.763 177.584 0.081 0.000 1.026 34 A CA -0.648 51.445 52.037 0.095 0.000 0.938 34 A CB 0.600 19.677 19.000 0.128 0.000 1.246 34 A HN 0.313 nan 8.150 nan 0.000 0.546 35 P HA -0.193 nan 4.420 nan 0.000 0.217 35 P C 1.487 178.826 177.300 0.064 0.000 1.150 35 P CA 1.218 64.352 63.100 0.057 0.000 0.832 35 P CB 0.247 31.972 31.700 0.041 0.000 0.787 36 Q N -0.642 119.192 119.800 0.055 0.000 2.431 36 Q HA 0.125 4.466 4.340 0.001 0.000 0.210 36 Q C 0.991 177.023 176.000 0.052 0.000 0.958 36 Q CA 0.997 56.830 55.803 0.049 0.000 0.957 36 Q CB -0.769 27.989 28.738 0.034 0.000 1.007 36 Q HN 0.182 nan 8.270 nan 0.000 0.511 37 A N -0.084 122.780 122.820 0.074 0.000 1.878 37 A HA 0.375 4.695 4.320 0.001 0.000 0.201 37 A C 0.351 178.049 177.584 0.190 0.000 1.684 37 A CA -0.007 52.076 52.037 0.077 0.000 1.113 37 A CB 0.891 19.913 19.000 0.036 0.000 1.131 37 A HN 0.214 nan 8.150 nan 0.000 0.472 38 I N 1.470 122.138 120.570 0.162 0.000 2.447 38 I HA 0.275 4.445 4.170 0.001 0.000 0.287 38 I C 1.089 177.273 176.117 0.112 0.000 1.023 38 I CA 0.133 61.537 61.300 0.173 0.000 1.083 38 I CB 1.407 39.482 38.000 0.124 0.000 1.245 38 I HN 0.318 nan 8.210 nan 0.000 0.434 39 S N 4.009 119.763 115.700 0.089 0.000 2.387 39 S HA 0.160 4.631 4.470 0.001 0.000 0.221 39 S C 0.622 175.231 174.600 0.015 0.000 1.041 39 S CA 0.382 58.612 58.200 0.051 0.000 0.959 39 S CB 0.183 63.414 63.200 0.052 0.000 0.843 39 S HN 0.742 nan 8.310 nan 0.000 0.488 40 S N -0.431 115.261 115.700 -0.014 0.000 2.543 40 S HA 0.634 5.105 4.470 0.001 0.000 0.274 40 S C -1.467 173.103 174.600 -0.050 0.000 1.149 40 S CA -0.882 57.302 58.200 -0.026 0.000 0.866 40 S CB 1.728 64.910 63.200 -0.030 0.000 1.111 40 S HN 0.293 nan 8.310 nan 0.000 0.457 41 V N 2.094 121.986 119.914 -0.037 0.000 2.349 41 V HA 0.551 4.672 4.120 0.001 0.000 0.284 41 V C -0.011 176.058 176.094 -0.041 0.000 1.014 41 V CA -0.370 61.904 62.300 -0.043 0.000 0.826 41 V CB 0.942 32.752 31.823 -0.023 0.000 1.009 41 V HN 0.985 nan 8.190 nan 0.000 0.431 42 E N 4.611 124.783 120.200 -0.046 0.000 2.214 42 E HA 0.346 4.696 4.350 0.001 0.000 0.274 42 E C -0.694 175.887 176.600 -0.031 0.000 0.977 42 E CA -0.756 55.621 56.400 -0.039 0.000 0.827 42 E CB 1.387 31.060 29.700 -0.046 0.000 1.130 42 E HN 0.621 nan 8.360 nan 0.000 0.394 43 N N 3.848 122.533 118.700 -0.025 0.000 2.438 43 N HA 0.256 4.996 4.740 0.001 0.000 0.282 43 N C 0.195 175.696 175.510 -0.016 0.000 1.037 43 N CA -0.069 52.971 53.050 -0.017 0.000 0.942 43 N CB 1.150 39.628 38.487 -0.014 0.000 1.136 43 N HN 0.593 nan 8.380 nan 0.000 0.481 44 I N 0.022 120.586 120.570 -0.010 0.000 3.523 44 I HA 0.099 4.270 4.170 0.001 0.000 0.244 44 I C 0.128 176.242 176.117 -0.004 0.000 1.110 44 I CA 0.312 61.607 61.300 -0.009 0.000 1.517 44 I CB 0.096 38.093 38.000 -0.005 0.000 1.505 44 I HN 0.266 nan 8.210 nan 0.000 0.460 45 S N 0.504 116.205 115.700 0.001 0.000 2.605 45 S HA 0.708 5.178 4.470 0.001 0.000 0.308 45 S C -0.209 174.396 174.600 0.008 0.000 1.113 45 S CA -0.281 57.921 58.200 0.003 0.000 1.049 45 S CB 1.746 64.948 63.200 0.004 0.000 1.001 45 S HN 0.688 nan 8.310 nan 0.000 0.480 46 G N 3.018 111.823 108.800 0.009 0.000 2.555 46 G HA2 -0.128 3.832 3.960 0.001 0.000 0.686 46 G HA3 -0.128 3.832 3.960 0.001 0.000 0.686 46 G C -0.126 174.782 174.900 0.014 0.000 1.275 46 G CA -0.776 44.332 45.100 0.014 0.000 0.871 46 G HN 0.524 nan 8.290 nan 0.000 0.603 47 N N 0.243 118.955 118.700 0.020 0.000 2.336 47 N HA 0.188 4.929 4.740 0.001 0.000 0.177 47 N C 1.805 177.329 175.510 0.024 0.000 1.018 47 N CA 1.893 54.955 53.050 0.019 0.000 0.878 47 N CB 0.642 39.141 38.487 0.021 0.000 0.997 47 N HN 1.870 nan 8.380 nan 0.000 0.433 48 G N -0.830 107.992 108.800 0.037 0.000 3.732 48 G HA2 0.008 3.968 3.960 0.001 0.000 0.220 48 G HA3 0.008 3.968 3.960 0.001 0.000 0.220 48 G C 0.347 175.295 174.900 0.080 0.000 0.903 48 G CA 0.053 45.182 45.100 0.048 0.000 0.896 48 G HN 0.547 nan 8.290 nan 0.000 0.685 49 G N 0.129 108.976 108.800 0.078 0.000 2.641 49 G HA2 0.720 4.681 3.960 0.001 0.000 0.239 49 G HA3 0.720 4.681 3.960 0.001 0.000 0.239 49 G C -2.478 172.472 174.900 0.084 0.000 1.402 49 G CA -1.106 44.053 45.100 0.097 0.000 1.046 49 G HN 0.100 nan 8.290 nan 0.000 0.565 50 P HA 0.182 nan 4.420 nan 0.000 0.266 50 P C 0.537 177.858 177.300 0.035 0.000 1.215 50 P CA 1.362 64.492 63.100 0.050 0.000 0.763 50 P CB 0.887 32.609 31.700 0.038 0.000 0.806 51 G N 1.998 110.815 108.800 0.029 0.000 2.184 51 G HA2 -0.161 3.800 3.960 0.001 0.000 0.206 51 G HA3 -0.161 3.800 3.960 0.001 0.000 0.206 51 G C 0.187 175.100 174.900 0.022 0.000 0.995 51 G CA -0.230 44.882 45.100 0.019 0.000 0.651 51 G HN 0.589 nan 8.290 nan 0.000 0.511 52 T N 1.987 116.562 114.554 0.034 0.000 2.910 52 T HA 0.615 4.965 4.350 0.001 0.000 0.293 52 T C 0.189 174.905 174.700 0.028 0.000 1.015 52 T CA 0.134 62.253 62.100 0.032 0.000 1.094 52 T CB 1.498 70.392 68.868 0.044 0.000 0.968 52 T HN 0.192 nan 8.240 nan 0.000 0.521 53 I N 4.007 124.588 120.570 0.018 0.000 2.410 53 I HA 0.329 4.500 4.170 0.001 0.000 0.286 53 I C 0.029 176.149 176.117 0.006 0.000 1.009 53 I CA -1.049 60.259 61.300 0.013 0.000 1.111 53 I CB 1.524 39.531 38.000 0.011 0.000 1.262 53 I HN 0.616 nan 8.210 nan 0.000 0.443 54 K N 5.729 126.129 120.400 -0.001 0.000 2.244 54 K HA 0.432 4.753 4.320 0.001 0.000 0.260 54 K C -0.631 175.957 176.600 -0.021 0.000 0.951 54 K CA -0.812 55.466 56.287 -0.015 0.000 0.826 54 K CB 2.541 35.026 32.500 -0.025 0.000 1.108 54 K HN 0.466 nan 8.250 nan 0.000 0.433 55 K N 5.230 125.618 120.400 -0.019 0.000 2.250 55 K HA 0.232 4.553 4.320 0.001 0.000 0.280 55 K C -0.779 175.784 176.600 -0.061 0.000 1.098 55 K CA -0.444 55.840 56.287 -0.004 0.000 0.916 55 K CB 0.273 32.770 32.500 -0.005 0.000 1.209 55 K HN 0.657 nan 8.250 nan 0.000 0.461 56 I N 3.545 124.042 120.570 -0.122 0.000 2.304 56 I HA 0.090 4.260 4.170 0.001 0.000 0.291 56 I C -0.127 175.703 176.117 -0.477 0.000 1.018 56 I CA -0.372 60.774 61.300 -0.258 0.000 1.260 56 I CB 1.613 39.444 38.000 -0.281 0.000 1.390 56 I HN 0.518 nan 8.210 nan 0.000 0.475 57 S N 5.790 121.268 115.700 -0.370 0.000 2.578 57 S HA 0.644 5.114 4.470 0.001 0.000 0.283 57 S C -0.489 173.867 174.600 -0.405 0.000 1.195 57 S CA -0.483 57.503 58.200 -0.357 0.000 1.050 57 S CB 1.058 64.188 63.200 -0.118 0.000 1.012 57 S HN 0.228 nan 8.310 nan 0.000 0.511 58 F N 2.379 122.384 119.950 0.092 0.000 2.497 58 F HA 0.544 5.071 4.527 0.001 0.000 0.331 58 F C -1.790 174.045 175.800 0.059 0.000 1.060 58 F CA -2.380 55.663 58.000 0.071 0.000 0.989 58 F CB 0.147 39.202 39.000 0.093 0.000 1.245 58 F HN 0.302 nan 8.300 nan 0.000 0.486 59 P HA -0.004 nan 4.420 nan 0.000 0.272 59 P C -0.002 177.371 177.300 0.122 0.000 1.254 59 P CA -0.129 63.054 63.100 0.139 0.000 0.795 59 P CB 0.536 32.298 31.700 0.104 0.000 1.022 60 E N 0.174 120.421 120.200 0.078 0.000 2.352 60 E HA 0.040 4.390 4.350 0.001 0.000 0.197 60 E C 0.986 177.610 176.600 0.042 0.000 1.224 60 E CA 0.279 56.716 56.400 0.060 0.000 1.118 60 E CB -1.250 28.476 29.700 0.042 0.000 1.198 60 E HN 0.614 nan 8.360 nan 0.000 0.454 61 G N 0.626 109.451 108.800 0.041 0.000 2.906 61 G HA2 0.165 4.126 3.960 0.001 0.000 0.200 61 G HA3 0.165 4.126 3.960 0.001 0.000 0.200 61 G C 0.681 175.569 174.900 -0.019 0.000 1.101 61 G CA -0.411 44.694 45.100 0.009 0.000 0.760 61 G HN 0.188 nan 8.290 nan 0.000 0.694 62 L N 1.879 123.090 121.223 -0.020 0.000 2.492 62 L HA 0.140 4.480 4.340 0.001 0.000 0.280 62 L C -0.634 176.161 176.870 -0.125 0.000 1.240 62 L CA -1.003 53.780 54.840 -0.095 0.000 0.831 62 L CB 0.301 42.290 42.059 -0.117 0.000 1.100 62 L HN 0.131 nan 8.230 nan 0.000 0.505 63 P HA -0.052 nan 4.420 nan 0.000 0.229 63 P C -0.102 176.993 177.300 -0.342 0.000 1.160 63 P CA 0.956 63.821 63.100 -0.392 0.000 0.777 63 P CB 0.210 31.538 31.700 -0.620 0.000 0.814 64 F N 0.316 120.297 119.950 0.051 0.000 2.422 64 F HA 0.406 4.934 4.527 0.001 0.000 0.333 64 F C 1.842 177.814 175.800 0.287 0.000 1.095 64 F CA -1.082 57.005 58.000 0.145 0.000 1.038 64 F CB 1.356 40.443 39.000 0.146 0.000 1.156 64 F HN -0.333 nan 8.300 nan 0.000 0.483 65 K N 1.505 122.188 120.400 0.471 0.000 2.099 65 K HA 0.034 4.355 4.320 0.001 0.000 0.203 65 K C -0.682 176.150 176.600 0.387 0.000 1.047 65 K CA 0.952 57.472 56.287 0.388 0.000 0.963 65 K CB 0.314 33.019 32.500 0.341 0.000 0.759 65 K HN 0.683 nan 8.250 nan 0.000 0.451 66 Y N -2.884 117.485 120.300 0.114 0.000 2.744 66 Y HA 0.599 5.149 4.550 -0.000 0.000 0.330 66 Y C -1.592 174.264 175.900 -0.074 0.000 1.263 66 Y CA -1.572 56.440 58.100 -0.147 0.000 1.065 66 Y CB 1.276 39.659 38.460 -0.128 0.000 1.306 66 Y HN -0.306 nan 8.280 nan 0.000 0.459 67 V N 1.681 121.367 119.914 -0.380 0.000 2.789 67 V HA 0.327 4.447 4.120 0.001 0.000 0.300 67 V C -1.086 174.917 176.094 -0.153 0.000 1.184 67 V CA -1.379 60.705 62.300 -0.359 0.000 0.930 67 V CB 2.016 33.764 31.823 -0.126 0.000 1.041 67 V HN 0.728 nan 8.190 nan 0.000 0.430 68 K N 3.337 123.667 120.400 -0.116 0.000 2.258 68 K HA 0.509 4.830 4.320 0.001 0.000 0.284 68 K C -1.046 175.540 176.600 -0.023 0.000 1.051 68 K CA -0.533 55.752 56.287 -0.004 0.000 0.923 68 K CB 0.968 33.498 32.500 0.050 0.000 1.046 68 K HN 0.616 nan 8.250 nan 0.000 0.474 69 D N 2.368 122.759 120.400 -0.015 0.000 2.350 69 D HA 0.222 4.862 4.640 0.001 0.000 0.245 69 D C -0.541 175.774 176.300 0.025 0.000 1.036 69 D CA -0.496 53.509 54.000 0.009 0.000 0.848 69 D CB 2.006 42.762 40.800 -0.073 0.000 1.307 69 D HN 0.270 nan 8.370 nan 0.000 0.469 70 R N 1.662 122.195 120.500 0.055 0.000 2.437 70 R HA 0.395 4.736 4.340 0.001 0.000 0.310 70 R C -1.224 175.111 176.300 0.059 0.000 0.955 70 R CA -0.632 55.491 56.100 0.038 0.000 0.851 70 R CB 1.331 31.637 30.300 0.009 0.000 1.161 70 R HN 0.178 nan 8.270 nan 0.000 0.446 71 V N 5.820 125.770 119.914 0.060 0.000 2.427 71 V HA 0.045 4.165 4.120 0.001 0.000 0.268 71 V C 0.575 176.686 176.094 0.027 0.000 1.046 71 V CA 0.041 62.385 62.300 0.074 0.000 0.970 71 V CB 1.108 33.011 31.823 0.132 0.000 1.001 71 V HN 0.816 nan 8.190 nan 0.000 0.476 72 D N 3.111 123.495 120.400 -0.026 0.000 2.355 72 D HA 0.097 4.737 4.640 0.001 0.000 0.233 72 D C 0.719 177.009 176.300 -0.017 0.000 0.997 72 D CA 0.690 54.669 54.000 -0.036 0.000 0.920 72 D CB 0.799 41.552 40.800 -0.077 0.000 1.063 72 D HN 0.697 nan 8.370 nan 0.000 0.465 73 E N 0.164 120.345 120.200 -0.032 0.000 2.331 73 E HA 0.430 4.780 4.350 0.001 0.000 0.275 73 E C -1.795 174.856 176.600 0.085 0.000 0.895 73 E CA -0.476 55.931 56.400 0.011 0.000 0.753 73 E CB 2.598 32.292 29.700 -0.009 0.000 1.216 73 E HN -0.281 nan 8.360 nan 0.000 0.434 74 V N 4.048 124.014 119.914 0.086 0.000 2.439 74 V HA 0.184 4.304 4.120 0.001 0.000 0.277 74 V C -0.757 175.238 176.094 -0.165 0.000 1.008 74 V CA -0.845 61.518 62.300 0.105 0.000 0.846 74 V CB 1.330 33.211 31.823 0.096 0.000 1.031 74 V HN 0.680 nan 8.190 nan 0.000 0.441 75 D N 3.128 123.489 120.400 -0.065 0.000 2.393 75 D HA 0.170 4.810 4.640 0.001 0.000 0.232 75 D C 1.076 177.234 176.300 -0.236 0.000 1.192 75 D CA -0.189 53.724 54.000 -0.146 0.000 0.882 75 D CB 0.692 41.444 40.800 -0.081 0.000 1.038 75 D HN 0.547 nan 8.370 nan 0.000 0.499 76 H N 1.699 120.750 119.070 -0.031 0.000 2.491 76 H HA -0.078 4.479 4.556 0.001 0.000 0.290 76 H C 1.840 176.858 175.328 -0.516 0.000 1.050 76 H CA 1.502 57.449 56.048 -0.169 0.000 1.309 76 H CB 0.134 29.962 29.762 0.109 0.000 1.392 76 H HN 0.473 nan 8.280 nan 0.000 0.554 77 T N -1.919 112.440 114.554 -0.327 0.000 3.010 77 T HA -0.038 4.313 4.350 0.001 0.000 0.252 77 T C 1.656 175.915 174.700 -0.734 0.000 1.047 77 T CA 0.636 62.450 62.100 -0.477 0.000 1.140 77 T CB -0.116 68.611 68.868 -0.236 0.000 0.885 77 T HN 0.021 nan 8.240 nan 0.000 0.464 78 N N 0.046 118.437 118.700 -0.514 0.000 2.251 78 N HA 0.263 5.003 4.740 0.001 0.000 0.217 78 N C -0.788 174.556 175.510 -0.277 0.000 1.124 78 N CA -0.840 51.983 53.050 -0.378 0.000 0.843 78 N CB -0.794 37.593 38.487 -0.165 0.000 1.024 78 N HN 0.267 nan 8.380 nan 0.000 0.501 79 F N -0.505 119.263 119.950 -0.303 0.000 2.970 79 F HA -0.304 4.223 4.527 0.000 0.000 0.251 79 F C 0.642 176.424 175.800 -0.030 0.000 0.993 79 F CA 0.626 58.408 58.000 -0.363 0.000 0.869 79 F CB -1.751 37.129 39.000 -0.200 0.000 0.762 79 F HN 0.072 nan 8.300 nan 0.000 0.817 80 K N 0.347 120.825 120.400 0.130 0.000 2.203 80 K HA 0.632 4.952 4.320 0.001 0.000 0.251 80 K C -1.452 175.347 176.600 0.333 0.000 0.944 80 K CA -0.879 55.530 56.287 0.204 0.000 0.829 80 K CB 1.777 34.332 32.500 0.091 0.000 1.125 80 K HN 0.061 nan 8.250 nan 0.000 0.430 81 Y N 2.740 123.147 120.300 0.179 0.000 2.396 81 Y HA 0.411 4.962 4.550 0.001 0.000 0.332 81 Y C -1.659 174.323 175.900 0.137 0.000 1.034 81 Y CA -1.100 57.111 58.100 0.185 0.000 1.057 81 Y CB 1.656 40.275 38.460 0.264 0.000 1.220 81 Y HN 0.625 nan 8.280 nan 0.000 0.440 82 N N 6.048 124.514 118.700 -0.390 0.000 2.399 82 N HA 0.304 5.044 4.740 0.001 0.000 0.284 82 N C -1.800 173.414 175.510 -0.494 0.000 1.025 82 N CA -0.313 52.492 53.050 -0.408 0.000 0.885 82 N CB 2.085 40.459 38.487 -0.188 0.000 1.339 82 N HN 0.680 nan 8.380 nan 0.000 0.487 83 Y N -1.038 118.957 120.300 -0.508 0.000 2.581 83 Y HA 0.742 5.292 4.550 0.000 0.000 0.345 83 Y C -0.889 174.892 175.900 -0.199 0.000 1.036 83 Y CA -0.966 56.923 58.100 -0.350 0.000 1.042 83 Y CB 1.280 39.526 38.460 -0.356 0.000 1.289 83 Y HN 0.143 nan 8.280 nan 0.000 0.471 84 S N 1.369 117.088 115.700 0.033 0.000 2.532 84 S HA 0.511 4.981 4.470 0.001 0.000 0.299 84 S C -1.263 173.365 174.600 0.046 0.000 1.105 84 S CA -0.878 57.291 58.200 -0.052 0.000 1.018 84 S CB 1.707 64.844 63.200 -0.105 0.000 1.021 84 S HN 0.597 nan 8.310 nan 0.000 0.483 85 V N 5.155 125.071 119.914 0.004 0.000 2.338 85 V HA 0.147 4.267 4.120 0.001 0.000 0.255 85 V C 1.266 177.320 176.094 -0.067 0.000 1.082 85 V CA -0.051 62.245 62.300 -0.006 0.000 0.951 85 V CB -0.604 31.200 31.823 -0.031 0.000 1.102 85 V HN 0.922 nan 8.190 nan 0.000 0.489 86 I N 1.022 121.559 120.570 -0.054 0.000 3.035 86 I HA 0.393 4.563 4.170 0.001 0.000 0.271 86 I C 0.786 176.867 176.117 -0.060 0.000 1.190 86 I CA 0.682 61.944 61.300 -0.064 0.000 1.472 86 I CB 0.396 38.368 38.000 -0.047 0.000 1.116 86 I HN 0.595 nan 8.210 nan 0.000 0.443 87 E N 0.739 120.899 120.200 -0.068 0.000 2.408 87 E HA 0.520 4.870 4.350 0.001 0.000 0.275 87 E C -0.307 176.164 176.600 -0.216 0.000 0.935 87 E CA -0.217 56.134 56.400 -0.081 0.000 0.775 87 E CB 2.154 31.856 29.700 0.002 0.000 1.277 87 E HN 0.385 nan 8.360 nan 0.000 0.455 88 G N 0.605 109.228 108.800 -0.295 0.000 2.828 88 G HA2 0.168 4.129 3.960 0.001 0.000 0.463 88 G HA3 0.168 4.129 3.960 0.001 0.000 0.463 88 G C 0.654 175.300 174.900 -0.423 0.000 1.394 88 G CA -0.138 44.595 45.100 -0.613 0.000 0.862 88 G HN 1.577 nan 8.290 nan 0.000 0.540 89 G N -0.269 108.259 108.800 -0.453 0.000 2.611 89 G HA2 -0.084 3.876 3.960 0.001 0.000 0.301 89 G HA3 -0.084 3.876 3.960 0.001 0.000 0.301 89 G C -0.084 174.516 174.900 -0.500 0.000 1.233 89 G CA 1.617 46.309 45.100 -0.680 0.000 0.993 89 G HN 1.614 nan 8.290 nan 0.000 0.553 90 P HA 0.167 nan 4.420 nan 0.000 0.229 90 P C 0.907 178.182 177.300 -0.042 0.000 1.160 90 P CA 0.465 63.482 63.100 -0.137 0.000 0.777 90 P CB 0.027 31.688 31.700 -0.065 0.000 0.814 91 I N 1.140 121.655 120.570 -0.091 0.000 2.752 91 I HA 0.280 4.451 4.170 0.001 0.000 0.286 91 I C 1.350 177.456 176.117 -0.018 0.000 1.180 91 I CA 1.485 62.757 61.300 -0.046 0.000 1.404 91 I CB -0.972 36.980 38.000 -0.079 0.000 1.389 91 I HN 0.186 nan 8.210 nan 0.000 0.549 92 G N 3.784 112.590 108.800 0.009 0.000 2.326 92 G HA2 0.324 4.284 3.960 0.001 0.000 0.413 92 G HA3 0.324 4.284 3.960 0.001 0.000 0.413 92 G C -0.215 174.699 174.900 0.024 0.000 1.444 92 G CA 0.054 45.163 45.100 0.016 0.000 1.002 92 G HN 0.678 nan 8.290 nan 0.000 0.649 93 D N -1.988 118.420 120.400 0.014 0.000 4.473 93 D HA -0.322 4.318 4.640 0.001 0.000 0.201 93 D C 1.980 178.261 176.300 -0.031 0.000 0.853 93 D CA 4.933 58.934 54.000 0.003 0.000 1.930 93 D CB -1.227 39.589 40.800 0.026 0.000 1.102 93 D HN 1.772 nan 8.370 nan 0.000 0.417 94 T N -2.642 111.903 114.554 -0.015 0.000 2.958 94 T HA 0.357 4.707 4.350 0.001 0.000 0.256 94 T C 0.475 175.198 174.700 0.037 0.000 0.983 94 T CA 0.225 62.295 62.100 -0.049 0.000 0.924 94 T CB 0.370 69.204 68.868 -0.056 0.000 1.136 94 T HN 0.325 nan 8.240 nan 0.000 0.506 95 L N 1.987 123.254 121.223 0.072 0.000 2.289 95 L HA 0.554 4.895 4.340 0.001 0.000 0.285 95 L C 0.996 177.907 176.870 0.067 0.000 1.049 95 L CA -0.217 54.692 54.840 0.116 0.000 0.804 95 L CB 1.499 43.649 42.059 0.153 0.000 1.195 95 L HN 0.166 nan 8.230 nan 0.000 0.428 96 E N 3.918 124.161 120.200 0.073 0.000 2.067 96 E HA 0.109 4.460 4.350 0.001 0.000 0.194 96 E C -0.371 176.207 176.600 -0.037 0.000 0.950 96 E CA 0.313 56.720 56.400 0.011 0.000 0.872 96 E CB 0.487 30.189 29.700 0.004 0.000 0.877 96 E HN 0.731 nan 8.360 nan 0.000 0.470 97 K N -0.217 120.137 120.400 -0.078 0.000 2.433 97 K HA 0.582 4.903 4.320 0.001 0.000 0.252 97 K C -0.809 175.728 176.600 -0.105 0.000 1.015 97 K CA -0.767 55.420 56.287 -0.167 0.000 0.860 97 K CB 1.797 34.096 32.500 -0.333 0.000 1.359 97 K HN 0.011 nan 8.250 nan 0.000 0.452 98 I N 1.571 122.045 120.570 -0.160 0.000 2.468 98 I HA 0.144 4.314 4.170 0.001 0.000 0.284 98 I C -0.973 175.022 176.117 -0.203 0.000 1.038 98 I CA -0.785 60.388 61.300 -0.211 0.000 1.083 98 I CB 2.181 39.955 38.000 -0.377 0.000 1.223 98 I HN 0.569 nan 8.210 nan 0.000 0.443 99 S N 5.809 121.451 115.700 -0.097 0.000 2.465 99 S HA 0.401 4.871 4.470 0.001 0.000 0.279 99 S C -0.233 174.221 174.600 -0.244 0.000 1.201 99 S CA -0.675 57.442 58.200 -0.138 0.000 1.053 99 S CB 0.243 63.454 63.200 0.017 0.000 0.953 99 S HN 0.479 nan 8.310 nan 0.000 0.488 100 N N 2.768 121.206 118.700 -0.437 0.000 2.284 100 N HA 0.319 5.060 4.740 0.001 0.000 0.300 100 N C -0.825 174.430 175.510 -0.425 0.000 1.047 100 N CA -0.533 52.215 53.050 -0.504 0.000 0.821 100 N CB 2.152 40.089 38.487 -0.917 0.000 1.337 100 N HN 0.668 nan 8.380 nan 0.000 0.482 101 E N 2.413 122.490 120.200 -0.206 0.000 2.224 101 E HA 0.461 4.811 4.350 0.001 0.000 0.265 101 E C -1.198 175.421 176.600 0.033 0.000 0.878 101 E CA -0.485 55.860 56.400 -0.092 0.000 0.759 101 E CB 1.286 30.957 29.700 -0.048 0.000 1.164 101 E HN 0.472 nan 8.360 nan 0.000 0.414 102 I N 4.166 124.819 120.570 0.139 0.000 2.406 102 I HA 0.398 4.568 4.170 0.001 0.000 0.290 102 I C -0.412 175.864 176.117 0.265 0.000 0.999 102 I CA -0.762 60.693 61.300 0.258 0.000 1.124 102 I CB 1.821 40.087 38.000 0.443 0.000 1.289 102 I HN 0.342 nan 8.210 nan 0.000 0.441 103 K N 7.180 127.709 120.400 0.214 0.000 2.443 103 K HA 0.601 4.922 4.320 0.001 0.000 0.252 103 K C -1.396 175.312 176.600 0.181 0.000 0.933 103 K CA -0.556 55.851 56.287 0.200 0.000 0.792 103 K CB 1.858 34.441 32.500 0.137 0.000 1.185 103 K HN 0.565 nan 8.250 nan 0.000 0.425 104 I N 5.012 125.703 120.570 0.203 0.000 2.307 104 I HA 0.202 4.373 4.170 0.001 0.000 0.287 104 I C -0.473 175.696 176.117 0.088 0.000 1.054 104 I CA -1.019 60.346 61.300 0.109 0.000 1.218 104 I CB 1.399 39.429 38.000 0.050 0.000 1.398 104 I HN 0.213 nan 8.210 nan 0.000 0.475 105 V N 5.438 125.392 119.914 0.066 0.000 2.481 105 V HA 0.526 4.647 4.120 0.001 0.000 0.286 105 V C 0.743 176.853 176.094 0.027 0.000 1.042 105 V CA -0.621 61.720 62.300 0.069 0.000 0.928 105 V CB 1.532 33.392 31.823 0.061 0.000 0.986 105 V HN 0.796 nan 8.190 nan 0.000 0.462 106 A N 3.592 126.435 122.820 0.037 0.000 2.340 106 A HA 0.686 5.006 4.320 0.001 0.000 0.268 106 A C 0.521 178.116 177.584 0.017 0.000 1.100 106 A CA -0.093 51.952 52.037 0.013 0.000 0.803 106 A CB 0.437 19.455 19.000 0.030 0.000 1.043 106 A HN 0.995 nan 8.150 nan 0.000 0.488 107 T N -0.421 114.137 114.554 0.006 0.000 2.945 107 T HA 0.609 4.960 4.350 0.001 0.000 0.286 107 T C -1.695 173.011 174.700 0.010 0.000 1.025 107 T CA -1.490 60.615 62.100 0.008 0.000 1.039 107 T CB 1.452 70.322 68.868 0.002 0.000 1.068 107 T HN 0.440 nan 8.240 nan 0.000 0.497 108 P HA -0.054 nan 4.420 nan 0.000 0.225 108 P C 0.434 177.739 177.300 0.008 0.000 1.148 108 P CA 1.063 64.169 63.100 0.011 0.000 0.779 108 P CB -0.079 31.627 31.700 0.011 0.000 0.780 109 D N -1.778 118.625 120.400 0.005 0.000 2.354 109 D HA 0.167 4.808 4.640 0.001 0.000 0.209 109 D C 1.489 177.791 176.300 0.002 0.000 1.015 109 D CA 0.786 54.788 54.000 0.004 0.000 0.867 109 D CB -0.472 40.329 40.800 0.002 0.000 0.933 109 D HN 0.223 nan 8.370 nan 0.000 0.520 110 G N -1.101 107.700 108.800 0.002 0.000 2.192 110 G HA2 -0.099 3.861 3.960 0.001 0.000 0.193 110 G HA3 -0.099 3.861 3.960 0.001 0.000 0.193 110 G C 0.689 175.583 174.900 -0.009 0.000 0.999 110 G CA -0.092 45.008 45.100 -0.000 0.000 0.659 110 G HN 0.725 nan 8.290 nan 0.000 0.503 111 G N -0.084 108.709 108.800 -0.011 0.000 2.829 111 G HA2 0.838 4.798 3.960 0.001 0.000 0.173 111 G HA3 0.838 4.798 3.960 0.001 0.000 0.173 111 G C 0.295 175.177 174.900 -0.030 0.000 1.476 111 G CA 0.888 45.976 45.100 -0.021 0.000 1.072 111 G HN 1.902 nan 8.290 nan 0.000 0.577 112 S N -1.585 114.094 115.700 -0.035 0.000 2.586 112 S HA 0.525 4.996 4.470 0.001 0.000 0.277 112 S C -0.987 173.592 174.600 -0.035 0.000 1.131 112 S CA -0.861 57.315 58.200 -0.040 0.000 0.848 112 S CB 0.946 64.103 63.200 -0.072 0.000 1.091 112 S HN 1.205 nan 8.310 nan 0.000 0.453 113 I N -0.327 120.231 120.570 -0.019 0.000 2.569 113 I HA 0.592 4.762 4.170 0.001 0.000 0.296 113 I C -1.174 174.944 176.117 0.002 0.000 1.028 113 I CA -1.383 59.910 61.300 -0.011 0.000 1.082 113 I CB 1.700 39.703 38.000 0.005 0.000 1.264 113 I HN 0.589 nan 8.210 nan 0.000 0.429 114 L N 5.099 126.321 121.223 -0.001 0.000 2.259 114 L HA 0.401 4.742 4.340 0.001 0.000 0.288 114 L C 0.138 177.044 176.870 0.060 0.000 1.051 114 L CA -0.419 54.440 54.840 0.031 0.000 0.824 114 L CB 0.716 42.775 42.059 -0.001 0.000 1.206 114 L HN 0.566 nan 8.230 nan 0.000 0.429 115 K N 5.075 125.522 120.400 0.079 0.000 2.187 115 K HA 0.387 4.707 4.320 0.001 0.000 0.242 115 K C -0.233 176.423 176.600 0.093 0.000 1.179 115 K CA -0.127 56.205 56.287 0.076 0.000 1.097 115 K CB 0.142 32.683 32.500 0.068 0.000 1.634 115 K HN 0.504 nan 8.250 nan 0.000 0.335 116 I N 0.478 121.108 120.570 0.100 0.000 2.581 116 I HA 0.072 4.242 4.170 0.001 0.000 0.288 116 I C 0.530 176.698 176.117 0.086 0.000 1.047 116 I CA -0.151 61.215 61.300 0.111 0.000 1.374 116 I CB 1.467 39.547 38.000 0.133 0.000 1.423 116 I HN 0.272 nan 8.210 nan 0.000 0.549 117 S N 4.847 120.584 115.700 0.061 0.000 2.619 117 S HA 0.427 4.897 4.470 0.001 0.000 0.280 117 S C -1.114 173.500 174.600 0.024 0.000 1.150 117 S CA -0.868 57.362 58.200 0.050 0.000 0.978 117 S CB 0.824 64.038 63.200 0.023 0.000 1.041 117 S HN 0.580 nan 8.310 nan 0.000 0.485 118 N N 3.600 122.357 118.700 0.095 0.000 2.392 118 N HA 0.323 5.064 4.740 0.001 0.000 0.283 118 N C -1.116 174.468 175.510 0.123 0.000 1.003 118 N CA -0.509 52.594 53.050 0.089 0.000 0.892 118 N CB 1.762 40.424 38.487 0.291 0.000 1.193 118 N HN 0.564 nan 8.380 nan 0.000 0.487 119 K N 2.963 123.357 120.400 -0.010 0.000 2.521 119 K HA 0.278 4.599 4.320 0.001 0.000 0.248 119 K C -1.148 175.468 176.600 0.027 0.000 0.978 119 K CA -0.483 55.810 56.287 0.010 0.000 0.947 119 K CB 0.407 32.874 32.500 -0.055 0.000 1.165 119 K HN 0.318 nan 8.250 nan 0.000 0.445 120 Y N 1.429 121.746 120.300 0.029 0.000 2.307 120 Y HA 0.215 4.765 4.550 0.000 0.000 0.324 120 Y C 0.016 175.911 175.900 -0.009 0.000 1.238 120 Y CA -0.267 57.922 58.100 0.147 0.000 1.280 120 Y CB 0.894 39.493 38.460 0.231 0.000 1.248 120 Y HN 0.467 nan 8.280 nan 0.000 0.508 121 H N -0.276 118.893 119.070 0.164 0.000 2.736 121 H HA 0.320 4.877 4.556 0.001 0.000 0.271 121 H C 0.066 175.454 175.328 0.100 0.000 1.184 121 H CA -0.994 55.094 56.048 0.067 0.000 1.378 121 H CB 0.294 30.059 29.762 0.005 0.000 1.428 121 H HN 0.651 nan 8.280 nan 0.000 0.500 122 T N -0.888 113.783 114.554 0.196 0.000 2.814 122 T HA 0.291 4.641 4.350 0.001 0.000 0.284 122 T C 0.325 175.094 174.700 0.115 0.000 0.998 122 T CA -1.178 61.042 62.100 0.201 0.000 0.935 122 T CB 1.381 70.449 68.868 0.333 0.000 1.167 122 T HN 0.387 nan 8.240 nan 0.000 0.545 123 K N 0.288 120.742 120.400 0.090 0.000 2.253 123 K HA 0.459 4.779 4.320 0.001 0.000 0.277 123 K C 1.263 177.934 176.600 0.118 0.000 1.053 123 K CA 0.269 56.566 56.287 0.016 0.000 0.892 123 K CB -0.121 32.278 32.500 -0.168 0.000 1.102 123 K HN 0.963 nan 8.250 nan 0.000 0.469 124 G N 4.714 113.567 108.800 0.089 0.000 2.690 124 G HA2 -0.404 3.557 3.960 0.001 0.000 0.334 124 G HA3 -0.404 3.557 3.960 0.001 0.000 0.334 124 G C 0.352 175.338 174.900 0.144 0.000 1.250 124 G CA 0.926 46.093 45.100 0.112 0.000 0.994 124 G HN 0.803 nan 8.290 nan 0.000 0.549 125 D N 0.822 121.342 120.400 0.200 0.000 2.349 125 D HA 0.321 4.962 4.640 0.001 0.000 0.214 125 D C 0.623 177.051 176.300 0.213 0.000 1.063 125 D CA 0.095 54.197 54.000 0.170 0.000 0.847 125 D CB 0.038 40.888 40.800 0.083 0.000 0.933 125 D HN 0.560 nan 8.370 nan 0.000 0.513 126 H N 1.297 120.453 119.070 0.143 0.000 2.928 126 H HA 0.149 4.706 4.556 0.002 0.000 0.338 126 H C 0.770 176.232 175.328 0.223 0.000 1.047 126 H CA 0.517 56.648 56.048 0.138 0.000 1.435 126 H CB 0.612 30.439 29.762 0.108 0.000 1.428 126 H HN 0.081 nan 8.280 nan 0.000 0.590 127 E N 1.103 121.397 120.200 0.156 0.000 2.601 127 E HA 0.533 4.883 4.350 0.001 0.000 0.250 127 E C -0.622 175.960 176.600 -0.030 0.000 1.099 127 E CA -1.003 55.365 56.400 -0.053 0.000 0.968 127 E CB 1.419 30.963 29.700 -0.258 0.000 1.290 127 E HN 0.182 nan 8.360 nan 0.000 0.505 128 V N 1.109 120.912 119.914 -0.185 0.000 2.680 128 V HA 0.241 4.361 4.120 0.001 0.000 0.309 128 V C -0.488 175.494 176.094 -0.186 0.000 1.052 128 V CA -1.024 61.188 62.300 -0.145 0.000 0.908 128 V CB 1.717 33.386 31.823 -0.257 0.000 1.001 128 V HN 0.470 nan 8.190 nan 0.000 0.431 129 K N 2.236 122.565 120.400 -0.118 0.000 2.401 129 K HA 0.379 4.700 4.320 0.001 0.000 0.278 129 K C 1.184 177.680 176.600 -0.174 0.000 1.018 129 K CA 0.641 56.860 56.287 -0.114 0.000 0.981 129 K CB 0.872 33.342 32.500 -0.050 0.000 0.933 129 K HN 0.802 nan 8.250 nan 0.000 0.477 130 A N 3.473 126.187 122.820 -0.178 0.000 1.940 130 A HA -0.189 4.132 4.320 0.001 0.000 0.219 130 A C 1.531 179.020 177.584 -0.158 0.000 1.176 130 A CA 1.439 53.349 52.037 -0.211 0.000 0.631 130 A CB -0.361 18.539 19.000 -0.167 0.000 0.814 130 A HN 0.785 nan 8.150 nan 0.000 0.446 131 E N -0.521 119.620 120.200 -0.098 0.000 2.204 131 E HA -0.191 4.159 4.350 0.001 0.000 0.195 131 E C 2.106 178.691 176.600 -0.026 0.000 0.990 131 E CA 0.983 57.349 56.400 -0.058 0.000 0.821 131 E CB -0.234 29.441 29.700 -0.041 0.000 0.750 131 E HN 0.598 nan 8.360 nan 0.000 0.477 132 Q N 0.553 120.338 119.800 -0.026 0.000 2.046 132 Q HA -0.081 4.260 4.340 0.001 0.000 0.200 132 Q C 2.304 178.332 176.000 0.047 0.000 0.975 132 Q CA 0.958 56.791 55.803 0.049 0.000 0.836 132 Q CB -0.247 28.517 28.738 0.042 0.000 0.896 132 Q HN 0.173 nan 8.270 nan 0.000 0.428 133 V N 1.388 121.251 119.914 -0.086 0.000 2.427 133 V HA -0.154 3.966 4.120 0.001 0.000 0.248 133 V C 2.429 178.507 176.094 -0.028 0.000 1.051 133 V CA 1.510 63.768 62.300 -0.070 0.000 1.048 133 V CB -0.554 31.044 31.823 -0.375 0.000 0.666 133 V HN 0.243 nan 8.190 nan 0.000 0.456 134 K N 0.720 121.083 120.400 -0.063 0.000 2.209 134 K HA -0.104 4.217 4.320 0.001 0.000 0.204 134 K C 2.107 178.706 176.600 -0.002 0.000 1.048 134 K CA 1.504 57.768 56.287 -0.040 0.000 0.940 134 K CB -0.273 32.194 32.500 -0.056 0.000 0.729 134 K HN 0.456 nan 8.250 nan 0.000 0.451 135 A N 0.904 123.737 122.820 0.021 0.000 1.873 135 A HA -0.141 4.179 4.320 0.001 0.000 0.215 135 A C 2.231 179.840 177.584 0.041 0.000 1.186 135 A CA 2.190 54.248 52.037 0.034 0.000 0.616 135 A CB -0.757 18.291 19.000 0.081 0.000 0.823 135 A HN 0.518 nan 8.150 nan 0.000 0.442 136 S N 0.325 116.071 115.700 0.076 0.000 2.382 136 S HA -0.201 4.270 4.470 0.001 0.000 0.228 136 S C 1.809 176.455 174.600 0.077 0.000 1.027 136 S CA 1.511 59.763 58.200 0.087 0.000 0.991 136 S CB -0.442 62.839 63.200 0.136 0.000 0.823 136 S HN 0.600 nan 8.310 nan 0.000 0.469 137 K N 1.116 121.555 120.400 0.064 0.000 2.097 137 K HA -0.060 4.260 4.320 0.001 0.000 0.206 137 K C 2.321 178.944 176.600 0.039 0.000 1.049 137 K CA 1.616 57.935 56.287 0.053 0.000 0.933 137 K CB -0.157 32.362 32.500 0.032 0.000 0.717 137 K HN 0.572 nan 8.250 nan 0.000 0.442 138 E N 0.180 120.394 120.200 0.024 0.000 2.122 138 E HA -0.101 4.249 4.350 0.001 0.000 0.190 138 E C 1.914 178.521 176.600 0.011 0.000 0.977 138 E CA 0.447 56.854 56.400 0.012 0.000 0.820 138 E CB 0.060 29.758 29.700 -0.003 0.000 0.770 138 E HN 0.125 nan 8.360 nan 0.000 0.462 139 M N 0.444 120.049 119.600 0.008 0.000 2.065 139 M HA -0.102 4.379 4.480 0.001 0.000 0.259 139 M C 2.061 178.368 176.300 0.012 0.000 1.071 139 M CA 2.117 57.411 55.300 -0.011 0.000 1.109 139 M CB -0.672 31.919 32.600 -0.016 0.000 1.313 139 M HN 0.105 nan 8.290 nan 0.000 0.408 140 G N -1.388 107.450 108.800 0.064 0.000 2.403 140 G HA2 -0.201 3.759 3.960 0.001 0.000 0.216 140 G HA3 -0.201 3.759 3.960 0.001 0.000 0.216 140 G C 1.469 176.445 174.900 0.127 0.000 1.154 140 G CA 0.846 46.031 45.100 0.141 0.000 0.784 140 G HN 0.616 nan 8.290 nan 0.000 0.538 141 E N 0.509 120.751 120.200 0.069 0.000 2.072 141 E HA -0.159 4.192 4.350 0.001 0.000 0.191 141 E C 2.777 179.402 176.600 0.042 0.000 0.985 141 E CA 1.703 58.126 56.400 0.039 0.000 0.801 141 E CB -0.160 29.555 29.700 0.025 0.000 0.750 141 E HN 0.519 nan 8.360 nan 0.000 0.452 142 T N -0.400 114.179 114.554 0.042 0.000 2.746 142 T HA -0.148 4.203 4.350 0.001 0.000 0.267 142 T C 2.051 176.799 174.700 0.080 0.000 1.039 142 T CA 1.135 63.262 62.100 0.045 0.000 1.142 142 T CB -0.500 68.384 68.868 0.025 0.000 0.866 142 T HN 0.131 nan 8.240 nan 0.000 0.444 143 L N 0.072 121.352 121.223 0.096 0.000 2.046 143 L HA 0.035 4.375 4.340 0.001 0.000 0.208 143 L C 2.651 179.716 176.870 0.325 0.000 1.077 143 L CA 0.883 55.835 54.840 0.188 0.000 0.747 143 L CB -0.730 41.343 42.059 0.023 0.000 0.896 143 L HN 0.233 nan 8.230 nan 0.000 0.432 144 L N 0.372 121.717 121.223 0.205 0.000 1.970 144 L HA -0.230 4.110 4.340 0.001 0.000 0.212 144 L C 2.705 179.599 176.870 0.040 0.000 1.071 144 L CA 1.864 56.702 54.840 -0.003 0.000 0.751 144 L CB -0.509 41.460 42.059 -0.150 0.000 0.889 144 L HN 0.095 nan 8.230 nan 0.000 0.432 145 R N -0.531 119.996 120.500 0.045 0.000 2.241 145 R HA -0.052 4.289 4.340 0.001 0.000 0.224 145 R C 2.109 178.462 176.300 0.089 0.000 1.101 145 R CA 0.876 57.006 56.100 0.050 0.000 0.995 145 R CB -0.553 29.770 30.300 0.038 0.000 0.870 145 R HN 0.563 nan 8.270 nan 0.000 0.463 146 A N 0.583 123.479 122.820 0.127 0.000 1.968 146 A HA -0.041 4.280 4.320 0.001 0.000 0.217 146 A C 2.213 179.905 177.584 0.179 0.000 1.169 146 A CA 0.891 53.018 52.037 0.150 0.000 0.638 146 A CB -0.040 19.064 19.000 0.173 0.000 0.812 146 A HN 0.101 nan 8.150 nan 0.000 0.446 147 V N 0.019 120.055 119.914 0.204 0.000 2.649 147 V HA -0.160 3.961 4.120 0.001 0.000 0.248 147 V C 2.242 178.437 176.094 0.167 0.000 1.054 147 V CA 1.721 64.139 62.300 0.198 0.000 1.073 147 V CB -0.710 31.244 31.823 0.218 0.000 0.699 147 V HN 0.580 nan 8.190 nan 0.000 0.463 148 E N 0.574 120.839 120.200 0.109 0.000 2.077 148 E HA -0.168 4.182 4.350 0.001 0.000 0.193 148 E C 2.428 179.089 176.600 0.102 0.000 0.989 148 E CA 1.609 58.054 56.400 0.075 0.000 0.800 148 E CB -0.208 29.514 29.700 0.036 0.000 0.746 148 E HN 0.528 nan 8.360 nan 0.000 0.452 149 S N 0.542 116.317 115.700 0.125 0.000 2.359 149 S HA -0.208 4.262 4.470 0.001 0.000 0.224 149 S C 1.759 176.481 174.600 0.203 0.000 1.035 149 S CA 1.321 59.604 58.200 0.137 0.000 1.018 149 S CB -0.429 62.852 63.200 0.136 0.000 0.876 149 S HN 0.347 nan 8.310 nan 0.000 0.448 150 Y N 2.299 122.665 120.300 0.111 0.000 2.089 150 Y HA -0.070 4.481 4.550 0.001 0.000 0.282 150 Y C 1.969 177.991 175.900 0.202 0.000 1.139 150 Y CA 1.209 59.395 58.100 0.144 0.000 1.123 150 Y CB -0.710 37.774 38.460 0.040 0.000 0.980 150 Y HN 0.123 nan 8.280 nan 0.000 0.493 151 L N -0.372 120.886 121.223 0.057 0.000 2.043 151 L HA -0.282 4.059 4.340 0.001 0.000 0.212 151 L C 2.433 179.290 176.870 -0.021 0.000 1.075 151 L CA 1.478 56.303 54.840 -0.025 0.000 0.752 151 L CB -0.665 41.429 42.059 0.057 0.000 0.891 151 L HN 0.314 nan 8.230 nan 0.000 0.432 152 L N -0.945 120.289 121.223 0.020 0.000 2.217 152 L HA -0.083 4.257 4.340 0.001 0.000 0.211 152 L C 2.679 179.540 176.870 -0.014 0.000 1.107 152 L CA 0.700 55.544 54.840 0.007 0.000 0.783 152 L CB -0.536 41.535 42.059 0.020 0.000 0.919 152 L HN 0.212 nan 8.230 nan 0.000 0.442 153 A N -1.090 121.738 122.820 0.012 0.000 1.975 153 A HA -0.051 4.269 4.320 0.001 0.000 0.215 153 A C 0.287 177.691 177.584 -0.301 0.000 1.170 153 A CA 0.690 52.685 52.037 -0.070 0.000 0.656 153 A CB -0.320 18.725 19.000 0.074 0.000 0.821 153 A HN 0.437 nan 8.150 nan 0.000 0.449 154 H N -0.559 118.355 119.070 -0.259 0.000 2.530 154 H HA 0.319 4.876 4.556 0.001 0.000 0.246 154 H C 1.126 176.321 175.328 -0.221 0.000 1.346 154 H CA -0.050 55.827 56.048 -0.285 0.000 1.424 154 H CB 0.815 30.263 29.762 -0.523 0.000 1.445 154 H HN 0.337 nan 8.280 nan 0.000 0.511 155 S N 0.585 116.251 115.700 -0.058 0.000 2.442 155 S HA -0.183 4.287 4.470 0.001 0.000 0.236 155 S C 1.200 175.787 174.600 -0.022 0.000 1.007 155 S CA 0.983 59.163 58.200 -0.033 0.000 0.965 155 S CB -0.038 63.143 63.200 -0.032 0.000 0.773 155 S HN 0.680 nan 8.310 nan 0.000 0.504 156 D N 1.848 122.231 120.400 -0.028 0.000 2.663 156 D HA 0.430 5.071 4.640 0.001 0.000 0.243 156 D C 0.128 176.401 176.300 -0.045 0.000 1.218 156 D CA 0.035 54.019 54.000 -0.026 0.000 0.846 156 D CB -0.148 40.638 40.800 -0.022 0.000 1.014 156 D HN 0.485 nan 8.370 nan 0.000 0.476 157 A N 0.316 123.109 122.820 -0.045 0.000 2.435 157 A HA 0.491 4.812 4.320 0.001 0.000 0.304 157 A C -0.987 176.610 177.584 0.022 0.000 1.064 157 A CA -0.910 51.068 52.037 -0.100 0.000 0.727 157 A CB 0.713 19.643 19.000 -0.116 0.000 1.284 157 A HN 0.147 nan 8.150 nan 0.000 0.415 158 Y N 0.317 120.625 120.300 0.012 0.000 2.971 158 Y HA -0.240 4.310 4.550 0.001 0.000 0.174 158 Y C 0.478 176.390 175.900 0.021 0.000 1.576 158 Y CA 1.558 59.669 58.100 0.018 0.000 0.872 158 Y CB -1.650 36.824 38.460 0.023 0.000 1.396 158 Y HN 1.176 nan 8.280 nan 0.000 0.377 159 N N 0.000 118.757 118.700 0.096 0.000 1.763 159 N HA 0.000 4.740 4.740 0.001 0.000 0.220 159 N CA 0.000 53.096 53.050 0.077 0.000 0.885 159 N CB 0.000 38.520 38.487 0.055 0.000 1.341 159 N HN 0.000 nan 8.380 nan 0.000 0.667