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 1jre_1_H DATA FIRST_RESID 11 DATA SEQUENCE ATNLLYTRND VSDSEKKATV ELLNRQVIQF IDLSLITKQA HWNMRGANFI DATA SEQUENCE AVHEMLDGFR TALICHLATM AERAVQLGGV ALGTTQVINS KTPLKSYPLD DATA SEQUENCE IHNVQDHLKE LADRYAIVAN DVRKAIGEAK DDDTADILTA ASRDLDKFLW DATA SEQUENCE FIESNIE 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 11 A HA 0.000 nan 4.320 nan 0.000 0.244 11 A C 0.000 177.588 177.584 0.006 0.000 1.274 11 A CA 0.000 52.040 52.037 0.005 0.000 0.836 11 A CB 0.000 19.003 19.000 0.005 0.000 0.831 12 T N 1.032 115.590 114.554 0.006 0.000 3.894 12 T HA 0.275 6.089 4.350 2.441 0.000 0.196 12 T C -0.447 174.258 174.700 0.008 0.000 0.537 12 T CA 0.457 62.561 62.100 0.007 0.000 0.894 12 T CB -1.565 67.306 68.868 0.006 0.000 1.332 12 T HN 1.268 nan 8.240 nan 0.000 0.505 13 N N 3.276 121.983 118.700 0.011 0.000 2.332 13 N HA 0.701 6.905 4.740 2.441 0.000 0.285 13 N C 0.094 175.613 175.510 0.016 0.000 1.292 13 N CA -0.942 52.116 53.050 0.014 0.000 0.947 13 N CB 0.668 39.165 38.487 0.018 0.000 1.084 13 N HN 0.376 nan 8.380 nan 0.000 0.529 14 L N -0.600 120.636 121.223 0.022 0.000 2.332 14 L HA 0.414 6.219 4.340 2.441 0.000 0.269 14 L C -0.086 176.806 176.870 0.037 0.000 1.016 14 L CA -1.256 53.597 54.840 0.021 0.000 0.809 14 L CB 1.016 43.084 42.059 0.016 0.000 1.280 14 L HN 0.424 nan 8.230 nan 0.000 0.447 15 L N 0.718 121.959 121.223 0.030 0.000 2.418 15 L HA 0.233 6.037 4.340 2.441 0.000 0.265 15 L C -0.191 176.722 176.870 0.071 0.000 1.143 15 L CA -0.115 54.755 54.840 0.050 0.000 0.809 15 L CB 0.555 42.629 42.059 0.026 0.000 1.124 15 L HN 0.484 nan 8.230 nan 0.000 0.456 16 Y N 1.498 121.796 120.300 -0.004 0.000 2.411 16 Y HA 0.322 6.337 4.550 2.443 0.000 0.333 16 Y C 0.266 176.163 175.900 -0.004 0.000 1.186 16 Y CA 0.206 58.304 58.100 -0.004 0.000 1.381 16 Y CB 0.932 39.390 38.460 -0.003 0.000 1.273 16 Y HN 0.627 nan 8.280 nan 0.000 0.546 17 T N 6.050 119.996 114.554 -1.013 0.000 3.012 17 T HA 0.311 6.125 4.350 2.441 0.000 0.330 17 T C 0.066 174.275 174.700 -0.819 0.000 1.321 17 T CA -0.830 60.786 62.100 -0.807 0.000 1.067 17 T CB 0.926 69.596 68.868 -0.330 0.000 1.235 17 T HN 0.804 nan 8.240 nan 0.000 0.479 18 R N 2.025 122.193 120.500 -0.553 0.000 2.346 18 R HA 0.091 5.896 4.340 2.441 0.000 0.199 18 R C 0.835 177.046 176.300 -0.149 0.000 1.015 18 R CA -0.113 55.836 56.100 -0.252 0.000 1.058 18 R CB -0.110 30.125 30.300 -0.108 0.000 0.921 18 R HN 0.377 nan 8.270 nan 0.000 0.475 19 N N 1.704 120.302 118.700 -0.171 0.000 2.452 19 N HA -0.090 6.115 4.740 2.441 0.000 0.266 19 N C 0.104 175.572 175.510 -0.070 0.000 1.209 19 N CA 0.374 53.363 53.050 -0.102 0.000 0.929 19 N CB 1.066 39.493 38.487 -0.099 0.000 1.063 19 N HN -0.013 nan 8.380 nan 0.000 0.472 20 D N 2.124 122.498 120.400 -0.044 0.000 2.265 20 D HA -0.090 6.015 4.640 2.441 0.000 0.208 20 D C 0.305 176.593 176.300 -0.020 0.000 0.977 20 D CA 0.630 54.616 54.000 -0.024 0.000 0.871 20 D CB 0.270 41.059 40.800 -0.018 0.000 0.925 20 D HN 0.294 nan 8.370 nan 0.000 0.485 21 V N 1.101 120.999 119.914 -0.026 0.000 2.788 21 V HA -0.054 5.530 4.120 2.441 0.000 0.307 21 V C 0.822 176.908 176.094 -0.014 0.000 1.069 21 V CA -0.112 62.175 62.300 -0.020 0.000 1.173 21 V CB 0.881 32.689 31.823 -0.025 0.000 0.925 21 V HN 0.265 nan 8.190 nan 0.000 0.492 22 S N 2.334 118.029 115.700 -0.008 0.000 2.562 22 S HA 0.059 5.993 4.470 2.441 0.000 0.281 22 S C 0.684 175.282 174.600 -0.002 0.000 1.333 22 S CA -0.372 57.826 58.200 -0.002 0.000 1.052 22 S CB 0.659 63.858 63.200 -0.002 0.000 0.884 22 S HN 0.728 nan 8.310 nan 0.000 0.506 23 D N 2.284 122.687 120.400 0.004 0.000 2.203 23 D HA -0.134 5.971 4.640 2.441 0.000 0.199 23 D C 1.961 178.262 176.300 0.002 0.000 0.997 23 D CA 1.738 55.741 54.000 0.006 0.000 0.863 23 D CB -0.327 40.481 40.800 0.013 0.000 0.928 23 D HN 0.598 nan 8.370 nan 0.000 0.458 24 S N -0.055 115.645 115.700 0.001 0.000 2.343 24 S HA -0.242 5.692 4.470 2.441 0.000 0.219 24 S C 1.949 176.547 174.600 -0.004 0.000 1.033 24 S CA 1.561 59.760 58.200 -0.001 0.000 1.014 24 S CB -0.211 62.989 63.200 -0.001 0.000 0.915 24 S HN 0.136 nan 8.310 nan 0.000 0.435 25 E N 0.970 121.166 120.200 -0.006 0.000 2.077 25 E HA -0.097 5.717 4.350 2.441 0.000 0.193 25 E C 2.058 178.651 176.600 -0.012 0.000 0.989 25 E CA 1.467 57.861 56.400 -0.010 0.000 0.800 25 E CB -0.198 29.495 29.700 -0.011 0.000 0.746 25 E HN 0.559 nan 8.360 nan 0.000 0.452 26 K N 0.292 120.684 120.400 -0.012 0.000 1.978 26 K HA -0.183 5.601 4.320 2.441 0.000 0.214 26 K C 2.242 178.834 176.600 -0.013 0.000 1.049 26 K CA 1.919 58.197 56.287 -0.015 0.000 0.939 26 K CB -0.212 32.279 32.500 -0.015 0.000 0.721 26 K HN 0.035 nan 8.250 nan 0.000 0.441 27 K N 0.420 120.816 120.400 -0.008 0.000 2.113 27 K HA -0.176 5.608 4.320 2.441 0.000 0.208 27 K C 2.236 178.831 176.600 -0.008 0.000 1.047 27 K CA 1.415 57.698 56.287 -0.006 0.000 0.928 27 K CB -0.221 32.278 32.500 -0.002 0.000 0.716 27 K HN 0.193 nan 8.250 nan 0.000 0.446 28 A N 0.920 123.735 122.820 -0.009 0.000 1.902 28 A HA -0.149 5.635 4.320 2.441 0.000 0.217 28 A C 2.247 179.823 177.584 -0.013 0.000 1.181 28 A CA 2.003 54.034 52.037 -0.009 0.000 0.623 28 A CB -0.865 18.130 19.000 -0.009 0.000 0.818 28 A HN 0.256 nan 8.150 nan 0.000 0.443 29 T N -0.247 114.297 114.554 -0.016 0.000 2.737 29 T HA -0.102 5.713 4.350 2.441 0.000 0.265 29 T C 1.887 176.573 174.700 -0.023 0.000 1.038 29 T CA 1.505 63.593 62.100 -0.021 0.000 1.144 29 T CB -0.508 68.345 68.868 -0.024 0.000 0.866 29 T HN 0.142 nan 8.240 nan 0.000 0.434 30 V N 1.853 121.755 119.914 -0.021 0.000 2.380 30 V HA -0.185 5.400 4.120 2.441 0.000 0.251 30 V C 2.672 178.756 176.094 -0.017 0.000 1.063 30 V CA 1.722 64.010 62.300 -0.020 0.000 1.055 30 V CB -0.546 31.268 31.823 -0.016 0.000 0.657 30 V HN 0.472 nan 8.190 nan 0.000 0.455 31 E N 0.059 120.251 120.200 -0.013 0.000 2.046 31 E HA -0.182 5.632 4.350 2.441 0.000 0.190 31 E C 2.186 178.780 176.600 -0.011 0.000 0.982 31 E CA 1.215 57.609 56.400 -0.009 0.000 0.800 31 E CB -0.196 29.500 29.700 -0.006 0.000 0.756 31 E HN 0.460 nan 8.360 nan 0.000 0.449 32 L N 1.003 122.217 121.223 -0.014 0.000 2.012 32 L HA -0.192 5.612 4.340 2.441 0.000 0.210 32 L C 2.320 179.176 176.870 -0.023 0.000 1.073 32 L CA 1.418 56.249 54.840 -0.016 0.000 0.748 32 L CB -0.874 41.174 42.059 -0.019 0.000 0.891 32 L HN 0.132 nan 8.230 nan 0.000 0.431 33 L N 0.102 121.304 121.223 -0.034 0.000 1.994 33 L HA -0.193 5.611 4.340 2.441 0.000 0.208 33 L C 2.439 179.281 176.870 -0.047 0.000 1.071 33 L CA 1.633 56.441 54.840 -0.053 0.000 0.745 33 L CB -1.512 40.513 42.059 -0.056 0.000 0.892 33 L HN 0.398 nan 8.230 nan 0.000 0.431 34 N N -0.559 118.124 118.700 -0.029 0.000 2.272 34 N HA -0.189 6.016 4.740 2.441 0.000 0.185 34 N C 1.973 177.482 175.510 -0.002 0.000 1.014 34 N CA 0.855 53.895 53.050 -0.017 0.000 0.870 34 N CB -0.099 38.383 38.487 -0.009 0.000 0.975 34 N HN 0.345 nan 8.380 nan 0.000 0.433 35 R N 0.673 121.174 120.500 0.001 0.000 2.073 35 R HA -0.065 5.740 4.340 2.441 0.000 0.234 35 R C 2.086 178.411 176.300 0.042 0.000 1.134 35 R CA 1.115 57.226 56.100 0.017 0.000 0.952 35 R CB 0.027 30.336 30.300 0.014 0.000 0.850 35 R HN 0.269 nan 8.270 nan 0.000 0.433 36 Q N 0.007 119.827 119.800 0.032 0.000 2.079 36 Q HA -0.097 5.708 4.340 2.441 0.000 0.200 36 Q C 2.310 178.366 176.000 0.094 0.000 0.974 36 Q CA 1.157 57.011 55.803 0.086 0.000 0.840 36 Q CB -0.420 28.289 28.738 -0.049 0.000 0.898 36 Q HN 0.196 nan 8.270 nan 0.000 0.430 37 V N 1.664 121.563 119.914 -0.025 0.000 2.282 37 V HA -0.279 5.305 4.120 2.441 0.000 0.249 37 V C 2.368 178.505 176.094 0.071 0.000 1.057 37 V CA 1.713 64.004 62.300 -0.016 0.000 1.032 37 V CB -0.610 31.193 31.823 -0.033 0.000 0.645 37 V HN 0.283 nan 8.190 nan 0.000 0.447 38 I N -0.658 119.949 120.570 0.062 0.000 2.252 38 I HA -0.296 5.339 4.170 2.441 0.000 0.245 38 I C 2.633 178.797 176.117 0.078 0.000 1.102 38 I CA 1.782 63.118 61.300 0.059 0.000 1.385 38 I CB -0.375 37.648 38.000 0.039 0.000 1.064 38 I HN 0.390 nan 8.210 nan 0.000 0.414 39 Q N 0.588 120.455 119.800 0.112 0.000 2.084 39 Q HA -0.204 5.601 4.340 2.441 0.000 0.202 39 Q C 2.210 178.249 176.000 0.065 0.000 0.978 39 Q CA 1.872 57.725 55.803 0.083 0.000 0.844 39 Q CB -0.006 28.798 28.738 0.110 0.000 0.898 39 Q HN 0.334 nan 8.270 nan 0.000 0.426 40 F N 0.321 120.234 119.950 -0.061 0.000 2.128 40 F HA -0.119 5.830 4.527 2.370 0.000 0.295 40 F C 2.069 177.836 175.800 -0.054 0.000 1.100 40 F CA 0.869 58.830 58.000 -0.065 0.000 1.260 40 F CB -0.318 38.663 39.000 -0.031 0.000 1.009 40 F HN 0.078 nan 8.300 nan 0.000 0.476 41 I N -0.022 120.649 120.570 0.168 0.000 2.118 41 I HA -0.347 5.287 4.170 2.441 0.000 0.241 41 I C 2.246 178.379 176.117 0.026 0.000 1.070 41 I CA 2.019 63.368 61.300 0.080 0.000 1.327 41 I CB -0.493 37.544 38.000 0.061 0.000 1.034 41 I HN 0.098 nan 8.210 nan 0.000 0.405 42 D N 0.785 121.194 120.400 0.015 0.000 2.117 42 D HA -0.191 5.914 4.640 2.441 0.000 0.197 42 D C 2.192 178.453 176.300 -0.066 0.000 0.987 42 D CA 0.929 54.921 54.000 -0.014 0.000 0.829 42 D CB -0.058 40.740 40.800 -0.004 0.000 0.961 42 D HN 0.129 nan 8.370 nan 0.000 0.460 43 L N 0.501 121.651 121.223 -0.121 0.000 2.083 43 L HA -0.158 5.646 4.340 2.441 0.000 0.209 43 L C 2.182 178.936 176.870 -0.194 0.000 1.083 43 L CA 2.161 56.858 54.840 -0.239 0.000 0.752 43 L CB -1.060 40.732 42.059 -0.445 0.000 0.899 43 L HN 0.227 nan 8.230 nan 0.000 0.433 44 S N -0.557 115.075 115.700 -0.113 0.000 2.371 44 S HA -0.165 5.770 4.470 2.441 0.000 0.224 44 S C 2.076 176.605 174.600 -0.119 0.000 1.029 44 S CA 0.812 58.965 58.200 -0.078 0.000 0.978 44 S CB -0.693 62.499 63.200 -0.014 0.000 0.833 44 S HN 0.465 nan 8.310 nan 0.000 0.466 45 L N 0.864 122.031 121.223 -0.095 0.000 2.046 45 L HA -0.034 5.770 4.340 2.441 0.000 0.208 45 L C 2.625 179.391 176.870 -0.174 0.000 1.077 45 L CA 1.345 56.122 54.840 -0.106 0.000 0.747 45 L CB -0.621 41.418 42.059 -0.033 0.000 0.896 45 L HN 0.325 nan 8.230 nan 0.000 0.432 46 I N -0.718 119.746 120.570 -0.176 0.000 2.226 46 I HA -0.273 5.362 4.170 2.441 0.000 0.245 46 I C 2.465 178.354 176.117 -0.380 0.000 1.100 46 I CA 1.481 62.601 61.300 -0.300 0.000 1.374 46 I CB -0.554 37.292 38.000 -0.257 0.000 1.057 46 I HN 0.253 nan 8.210 nan 0.000 0.413 47 T N 0.253 114.672 114.554 -0.225 0.000 2.759 47 T HA -0.238 5.576 4.350 2.441 0.000 0.269 47 T C 1.940 176.449 174.700 -0.318 0.000 1.042 47 T CA 1.407 63.411 62.100 -0.161 0.000 1.140 47 T CB -0.170 68.692 68.868 -0.010 0.000 0.864 47 T HN 0.270 nan 8.240 nan 0.000 0.455 48 K N 0.323 120.455 120.400 -0.447 0.000 2.217 48 K HA -0.064 5.720 4.320 2.441 0.000 0.202 48 K C 2.478 178.533 176.600 -0.908 0.000 1.051 48 K CA 0.724 56.532 56.287 -0.800 0.000 0.952 48 K CB 0.002 31.958 32.500 -0.907 0.000 0.736 48 K HN 0.111 nan 8.250 nan 0.000 0.453 49 Q N 0.597 120.094 119.800 -0.507 0.000 2.020 49 Q HA -0.095 5.709 4.340 2.441 0.000 0.202 49 Q C 1.737 177.682 176.000 -0.092 0.000 0.982 49 Q CA 2.159 57.863 55.803 -0.164 0.000 0.838 49 Q CB -0.385 28.290 28.738 -0.104 0.000 0.899 49 Q HN 0.324 nan 8.270 nan 0.000 0.423 50 A N -0.443 122.217 122.820 -0.267 0.000 1.877 50 A HA -0.243 5.542 4.320 2.441 0.000 0.216 50 A C 2.027 179.443 177.584 -0.279 0.000 1.186 50 A CA 1.929 53.773 52.037 -0.323 0.000 0.620 50 A CB -1.268 17.622 19.000 -0.184 0.000 0.822 50 A HN 0.726 nan 8.150 nan 0.000 0.443 51 H N -1.435 117.452 119.070 -0.305 0.000 2.289 51 H HA -0.245 5.779 4.556 2.447 0.000 0.294 51 H C 1.843 177.231 175.328 0.100 0.000 1.095 51 H CA 2.709 58.610 56.048 -0.246 0.000 1.256 51 H CB -0.300 29.157 29.762 -0.510 0.000 1.359 51 H HN 0.627 nan 8.280 nan 0.000 0.487 52 W N 0.580 121.873 121.300 -0.011 0.000 2.381 52 W HA -0.003 6.127 4.660 2.450 0.000 0.301 52 W C 1.159 177.709 176.519 0.051 0.000 1.205 52 W CA 0.798 58.152 57.345 0.014 0.000 1.285 52 W CB -0.678 28.828 29.460 0.077 0.000 1.133 52 W HN 0.346 nan 8.180 nan 0.000 0.521 53 N N 0.399 119.273 118.700 0.291 0.000 2.327 53 N HA 0.075 6.280 4.740 2.441 0.000 0.231 53 N C 0.223 175.891 175.510 0.262 0.000 1.130 53 N CA 0.201 53.418 53.050 0.279 0.000 0.845 53 N CB -0.133 38.571 38.487 0.361 0.000 1.073 53 N HN 0.223 nan 8.380 nan 0.000 0.496 54 M N -0.644 119.050 119.600 0.157 0.000 2.478 54 M HA 0.573 6.518 4.480 2.441 0.000 0.327 54 M C -0.450 175.965 176.300 0.191 0.000 1.187 54 M CA -0.483 54.965 55.300 0.246 0.000 1.022 54 M CB 1.956 34.671 32.600 0.192 0.000 1.629 54 M HN -0.234 nan 8.290 nan 0.000 0.461 55 R N 0.464 121.062 120.500 0.163 0.000 2.734 55 R HA 0.895 6.699 4.340 2.441 0.000 0.271 55 R C -0.623 175.717 176.300 0.067 0.000 1.021 55 R CA -0.381 55.682 56.100 -0.061 0.000 0.893 55 R CB 2.292 32.523 30.300 -0.115 0.000 1.244 55 R HN 1.176 nan 8.270 nan 0.000 0.464 56 G N 0.237 109.047 108.800 0.017 0.000 2.362 56 G HA2 0.213 5.637 3.960 2.441 0.000 0.517 56 G HA3 0.213 5.637 3.960 2.441 0.000 0.517 56 G C -1.192 173.767 174.900 0.098 0.000 1.256 56 G CA -0.575 44.561 45.100 0.060 0.000 1.027 56 G HN 0.765 nan 8.290 nan 0.000 0.491 57 A N -0.226 122.640 122.820 0.076 0.000 2.511 57 A HA 0.519 6.304 4.320 2.441 0.000 0.242 57 A C 1.258 178.892 177.584 0.083 0.000 1.069 57 A CA 1.709 53.787 52.037 0.067 0.000 0.763 57 A CB -0.203 18.823 19.000 0.043 0.000 1.001 57 A HN 2.599 nan 8.150 nan 0.000 0.498 58 N N 0.149 118.889 118.700 0.067 0.000 2.747 58 N HA -0.242 5.962 4.740 2.441 0.000 0.249 58 N C -0.044 175.495 175.510 0.049 0.000 1.107 58 N CA 1.441 54.511 53.050 0.033 0.000 0.707 58 N CB -1.914 36.573 38.487 0.000 0.000 1.054 58 N HN 0.771 nan 8.380 nan 0.000 0.555 59 F N 0.564 120.503 119.950 -0.018 0.000 2.000 59 F HA -0.070 5.924 4.527 2.444 0.000 0.295 59 F C 2.167 177.960 175.800 -0.011 0.000 1.159 59 F CA 1.754 59.744 58.000 -0.017 0.000 1.171 59 F CB -0.679 38.297 39.000 -0.041 0.000 0.971 59 F HN 0.164 nan 8.300 nan 0.000 0.479 60 I N 1.413 121.675 120.570 -0.514 0.000 2.113 60 I HA -0.358 5.276 4.170 2.441 0.000 0.242 60 I C 2.410 178.311 176.117 -0.360 0.000 1.057 60 I CA 1.919 62.880 61.300 -0.564 0.000 1.314 60 I CB -1.230 36.685 38.000 -0.142 0.000 1.022 60 I HN 0.361 nan 8.210 nan 0.000 0.408 61 A N -0.699 121.983 122.820 -0.230 0.000 1.877 61 A HA -0.161 5.623 4.320 2.441 0.000 0.216 61 A C 2.380 179.815 177.584 -0.249 0.000 1.186 61 A CA 2.271 54.184 52.037 -0.206 0.000 0.620 61 A CB -1.287 17.613 19.000 -0.165 0.000 0.822 61 A HN 0.342 nan 8.150 nan 0.000 0.443 62 V N -0.432 119.343 119.914 -0.233 0.000 2.427 62 V HA -0.260 5.324 4.120 2.441 0.000 0.248 62 V C 2.426 178.375 176.094 -0.242 0.000 1.051 62 V CA 2.455 64.622 62.300 -0.222 0.000 1.048 62 V CB -1.052 30.699 31.823 -0.121 0.000 0.666 62 V HN 0.855 nan 8.190 nan 0.000 0.456 63 H N 1.051 119.863 119.070 -0.428 0.000 2.265 63 H HA -0.206 5.818 4.556 2.445 0.000 0.295 63 H C 2.288 177.524 175.328 -0.152 0.000 1.084 63 H CA 2.504 58.320 56.048 -0.388 0.000 1.261 63 H CB -0.048 29.150 29.762 -0.939 0.000 1.360 63 H HN 0.526 nan 8.280 nan 0.000 0.487 64 E N -0.159 119.916 120.200 -0.207 0.000 2.106 64 E HA -0.181 5.634 4.350 2.441 0.000 0.192 64 E C 2.387 178.759 176.600 -0.380 0.000 0.984 64 E CA 0.977 57.232 56.400 -0.241 0.000 0.806 64 E CB -0.149 29.461 29.700 -0.150 0.000 0.750 64 E HN 0.566 nan 8.360 nan 0.000 0.458 65 M N 0.938 120.275 119.600 -0.439 0.000 2.149 65 M HA -0.189 5.755 4.480 2.441 0.000 0.261 65 M C 1.965 177.648 176.300 -1.030 0.000 1.064 65 M CA 1.459 56.360 55.300 -0.665 0.000 1.102 65 M CB 0.021 32.241 32.600 -0.633 0.000 1.369 65 M HN 0.114 nan 8.290 nan 0.000 0.408 66 L N -0.400 120.361 121.223 -0.770 0.000 2.093 66 L HA -0.224 5.580 4.340 2.441 0.000 0.208 66 L C 2.345 178.843 176.870 -0.622 0.000 1.085 66 L CA 1.192 55.613 54.840 -0.697 0.000 0.755 66 L CB -1.089 40.746 42.059 -0.373 0.000 0.904 66 L HN 0.410 nan 8.230 nan 0.000 0.435 67 D N 0.465 120.472 120.400 -0.654 0.000 2.104 67 D HA -0.177 5.928 4.640 2.441 0.000 0.194 67 D C 2.017 178.087 176.300 -0.383 0.000 0.994 67 D CA 1.663 55.309 54.000 -0.589 0.000 0.830 67 D CB 0.098 40.586 40.800 -0.519 0.000 0.959 67 D HN 0.327 nan 8.370 nan 0.000 0.452 68 G N 0.044 108.600 108.800 -0.406 0.000 2.446 68 G HA2 -0.275 5.149 3.960 2.441 0.000 0.217 68 G HA3 -0.275 5.149 3.960 2.441 0.000 0.217 68 G C 1.513 176.324 174.900 -0.148 0.000 1.168 68 G CA 0.593 45.535 45.100 -0.265 0.000 0.771 68 G HN 0.204 nan 8.290 nan 0.000 0.551 69 F N 0.930 120.628 119.950 -0.419 0.000 2.095 69 F HA -0.008 5.982 4.527 2.439 0.000 0.298 69 F C 2.640 178.340 175.800 -0.166 0.000 1.104 69 F CA 0.993 58.650 58.000 -0.572 0.000 1.232 69 F CB -1.093 37.535 39.000 -0.619 0.000 0.987 69 F HN 0.083 nan 8.300 nan 0.000 0.475 70 R N 0.113 120.630 120.500 0.028 0.000 2.094 70 R HA -0.196 5.608 4.340 2.441 0.000 0.239 70 R C 2.134 178.459 176.300 0.042 0.000 1.137 70 R CA 2.364 58.464 56.100 0.000 0.000 0.943 70 R CB -0.664 29.553 30.300 -0.137 0.000 0.850 70 R HN 0.241 nan 8.270 nan 0.000 0.433 71 T N 0.499 115.060 114.554 0.012 0.000 2.665 71 T HA -0.188 5.627 4.350 2.441 0.000 0.268 71 T C 1.773 176.529 174.700 0.092 0.000 1.035 71 T CA 1.624 63.743 62.100 0.032 0.000 1.151 71 T CB -0.322 68.550 68.868 0.008 0.000 0.862 71 T HN 0.501 nan 8.240 nan 0.000 0.438 72 A N 0.968 123.899 122.820 0.185 0.000 1.898 72 A HA 0.034 5.818 4.320 2.441 0.000 0.216 72 A C 2.197 179.986 177.584 0.342 0.000 1.181 72 A CA 1.014 53.214 52.037 0.273 0.000 0.620 72 A CB -0.740 18.602 19.000 0.570 0.000 0.819 72 A HN 0.325 nan 8.150 nan 0.000 0.442 73 L N 0.063 121.527 121.223 0.401 0.000 2.012 73 L HA -0.177 5.627 4.340 2.441 0.000 0.210 73 L C 2.415 179.480 176.870 0.326 0.000 1.073 73 L CA 1.695 56.795 54.840 0.433 0.000 0.748 73 L CB -0.779 41.446 42.059 0.277 0.000 0.891 73 L HN 0.425 nan 8.230 nan 0.000 0.431 74 I N -1.807 118.869 120.570 0.177 0.000 2.286 74 I HA -0.374 5.261 4.170 2.441 0.000 0.248 74 I C 2.775 178.924 176.117 0.053 0.000 1.115 74 I CA 1.154 62.514 61.300 0.099 0.000 1.392 74 I CB -0.444 37.588 38.000 0.054 0.000 1.065 74 I HN 0.455 nan 8.210 nan 0.000 0.418 75 C N 0.814 120.126 119.300 0.019 0.000 2.432 75 C HA -0.200 5.724 4.460 2.441 0.000 0.277 75 C C 2.943 177.872 174.990 -0.101 0.000 1.249 75 C CA 1.108 60.081 59.018 -0.075 0.000 1.725 75 C CB -1.149 26.496 27.740 -0.157 0.000 2.028 75 C HN 0.468 nan 8.230 nan 0.000 0.477 76 H N 0.375 119.458 119.070 0.020 0.000 2.293 76 H HA -0.110 4.486 4.556 0.067 0.000 0.300 76 H C 2.348 177.545 175.328 -0.218 0.000 1.082 76 H CA 1.985 57.986 56.048 -0.079 0.000 1.308 76 H CB -1.023 28.727 29.762 -0.020 0.000 1.375 76 H HN 0.580 nan 8.280 nan 0.000 0.495 77 L N 0.576 121.763 121.223 -0.060 0.000 1.997 77 L HA -0.248 5.556 4.340 2.441 0.000 0.216 77 L C 2.599 179.410 176.870 -0.099 0.000 1.074 77 L CA 1.920 56.669 54.840 -0.152 0.000 0.763 77 L CB -0.534 41.547 42.059 0.035 0.000 0.890 77 L HN 0.228 nan 8.230 nan 0.000 0.434 78 A N -0.940 121.853 122.820 -0.045 0.000 1.933 78 A HA -0.196 5.589 4.320 2.441 0.000 0.218 78 A C 2.183 179.735 177.584 -0.053 0.000 1.175 78 A CA 2.224 54.237 52.037 -0.040 0.000 0.628 78 A CB -1.058 17.927 19.000 -0.025 0.000 0.814 78 A HN 0.592 nan 8.150 nan 0.000 0.444 79 T N 0.164 114.681 114.554 -0.061 0.000 2.746 79 T HA -0.135 5.679 4.350 2.441 0.000 0.267 79 T C 1.946 176.604 174.700 -0.070 0.000 1.039 79 T CA 1.768 63.834 62.100 -0.056 0.000 1.142 79 T CB -0.308 68.535 68.868 -0.042 0.000 0.866 79 T HN 0.483 nan 8.240 nan 0.000 0.444 80 M N 1.016 120.551 119.600 -0.108 0.000 2.077 80 M HA 0.013 5.958 4.480 2.441 0.000 0.261 80 M C 2.943 179.188 176.300 -0.091 0.000 1.070 80 M CA 1.563 56.788 55.300 -0.124 0.000 1.125 80 M CB -0.597 31.875 32.600 -0.214 0.000 1.339 80 M HN 0.287 nan 8.290 nan 0.000 0.409 81 A N 0.515 123.284 122.820 -0.085 0.000 1.892 81 A HA -0.219 5.565 4.320 2.441 0.000 0.218 81 A C 1.949 179.506 177.584 -0.044 0.000 1.188 81 A CA 2.054 54.057 52.037 -0.056 0.000 0.631 81 A CB -0.864 18.110 19.000 -0.044 0.000 0.822 81 A HN 0.559 nan 8.150 nan 0.000 0.447 82 E N -1.347 118.827 120.200 -0.044 0.000 2.204 82 E HA -0.191 5.623 4.350 2.441 0.000 0.194 82 E C 2.238 178.815 176.600 -0.039 0.000 0.989 82 E CA 0.987 57.365 56.400 -0.036 0.000 0.824 82 E CB -0.050 29.630 29.700 -0.034 0.000 0.756 82 E HN 0.458 nan 8.360 nan 0.000 0.477 83 R N 1.054 121.527 120.500 -0.045 0.000 2.090 83 R HA -0.027 5.778 4.340 2.441 0.000 0.228 83 R C 1.877 178.152 176.300 -0.041 0.000 1.110 83 R CA 1.500 57.574 56.100 -0.044 0.000 0.973 83 R CB -0.595 29.676 30.300 -0.049 0.000 0.869 83 R HN 0.116 nan 8.270 nan 0.000 0.440 84 A N -0.179 122.616 122.820 -0.042 0.000 1.902 84 A HA -0.079 5.705 4.320 2.441 0.000 0.217 84 A C 2.270 179.835 177.584 -0.031 0.000 1.181 84 A CA 1.736 53.752 52.037 -0.035 0.000 0.623 84 A CB -0.704 18.276 19.000 -0.034 0.000 0.818 84 A HN 0.167 nan 8.150 nan 0.000 0.443 85 V N -0.170 119.726 119.914 -0.031 0.000 2.490 85 V HA -0.307 5.277 4.120 2.441 0.000 0.250 85 V C 2.573 178.646 176.094 -0.035 0.000 1.061 85 V CA 2.212 64.495 62.300 -0.028 0.000 1.064 85 V CB -0.926 30.882 31.823 -0.025 0.000 0.670 85 V HN 0.637 nan 8.190 nan 0.000 0.461 86 Q N -0.408 119.369 119.800 -0.039 0.000 2.167 86 Q HA -0.052 5.752 4.340 2.441 0.000 0.202 86 Q C 1.929 177.897 176.000 -0.054 0.000 0.970 86 Q CA 1.211 56.987 55.803 -0.046 0.000 0.855 86 Q CB -0.123 28.589 28.738 -0.043 0.000 0.911 86 Q HN 0.546 nan 8.270 nan 0.000 0.438 87 L N -1.024 120.171 121.223 -0.046 0.000 2.612 87 L HA 0.160 5.965 4.340 2.441 0.000 0.230 87 L C 1.022 177.867 176.870 -0.042 0.000 1.140 87 L CA 0.421 55.234 54.840 -0.045 0.000 0.896 87 L CB 0.007 42.044 42.059 -0.036 0.000 1.065 87 L HN 0.449 nan 8.230 nan 0.000 0.447 88 G N -0.578 108.197 108.800 -0.042 0.000 2.176 88 G HA2 -0.217 5.207 3.960 2.441 0.000 0.232 88 G HA3 -0.217 5.207 3.960 2.441 0.000 0.232 88 G C 0.581 175.472 174.900 -0.015 0.000 0.986 88 G CA -0.202 44.880 45.100 -0.030 0.000 0.643 88 G HN 0.499 nan 8.290 nan 0.000 0.522 89 G N -1.119 107.671 108.800 -0.017 0.000 2.535 89 G HA2 0.599 6.024 3.960 2.441 0.000 0.282 89 G HA3 0.599 6.024 3.960 2.441 0.000 0.282 89 G C -0.411 174.483 174.900 -0.010 0.000 1.350 89 G CA 0.159 45.252 45.100 -0.012 0.000 1.039 89 G HN 1.002 nan 8.290 nan 0.000 0.509 90 V N 0.504 120.414 119.914 -0.007 0.000 2.443 90 V HA 0.573 6.158 4.120 2.441 0.000 0.293 90 V C 0.495 176.584 176.094 -0.007 0.000 1.021 90 V CA -0.796 61.501 62.300 -0.005 0.000 0.848 90 V CB 1.016 32.838 31.823 -0.000 0.000 0.998 90 V HN 1.042 nan 8.190 nan 0.000 0.424 91 A N 6.663 129.477 122.820 -0.010 0.000 2.454 91 A HA 0.650 6.434 4.320 2.441 0.000 0.260 91 A C -0.349 177.232 177.584 -0.005 0.000 1.106 91 A CA -0.010 52.020 52.037 -0.012 0.000 0.780 91 A CB -0.017 18.973 19.000 -0.017 0.000 1.044 91 A HN 0.816 nan 8.150 nan 0.000 0.498 92 L N 3.192 124.414 121.223 -0.003 0.000 2.276 92 L HA 0.583 6.388 4.340 2.441 0.000 0.286 92 L C 0.980 177.855 176.870 0.007 0.000 1.024 92 L CA -0.096 54.746 54.840 0.003 0.000 0.826 92 L CB 1.677 43.739 42.059 0.005 0.000 1.211 92 L HN 0.872 nan 8.230 nan 0.000 0.422 93 G N 0.714 109.521 108.800 0.010 0.000 4.530 93 G HA2 0.091 5.516 3.960 2.441 0.000 0.284 93 G HA3 0.091 5.516 3.960 2.441 0.000 0.284 93 G C 0.281 175.193 174.900 0.020 0.000 1.008 93 G CA -0.046 45.064 45.100 0.016 0.000 0.770 93 G HN 0.513 nan 8.290 nan 0.000 0.424 94 T N -2.981 111.584 114.554 0.018 0.000 2.904 94 T HA 0.330 6.144 4.350 2.441 0.000 0.290 94 T C 1.505 176.219 174.700 0.024 0.000 1.018 94 T CA 0.594 62.706 62.100 0.021 0.000 1.075 94 T CB 1.915 70.794 68.868 0.018 0.000 0.986 94 T HN -0.065 nan 8.240 nan 0.000 0.523 95 T N 1.135 115.705 114.554 0.027 0.000 2.699 95 T HA -0.202 5.613 4.350 2.441 0.000 0.268 95 T C 2.033 176.750 174.700 0.028 0.000 1.036 95 T CA 2.059 64.177 62.100 0.031 0.000 1.147 95 T CB -0.514 68.375 68.868 0.034 0.000 0.862 95 T HN 0.749 nan 8.240 nan 0.000 0.446 96 Q N 0.495 120.310 119.800 0.025 0.000 2.050 96 Q HA -0.042 5.762 4.340 2.441 0.000 0.202 96 Q C 2.457 178.470 176.000 0.021 0.000 0.980 96 Q CA 1.347 57.163 55.803 0.022 0.000 0.840 96 Q CB -1.242 27.508 28.738 0.019 0.000 0.898 96 Q HN 0.511 nan 8.270 nan 0.000 0.424 97 V N 1.636 121.561 119.914 0.020 0.000 2.407 97 V HA -0.213 5.372 4.120 2.441 0.000 0.248 97 V C 2.466 178.573 176.094 0.021 0.000 1.055 97 V CA 1.182 63.493 62.300 0.019 0.000 1.049 97 V CB -0.489 31.344 31.823 0.017 0.000 0.662 97 V HN 0.232 nan 8.190 nan 0.000 0.455 98 I N 0.996 121.580 120.570 0.024 0.000 2.162 98 I HA -0.179 5.455 4.170 2.441 0.000 0.238 98 I C 2.429 178.562 176.117 0.027 0.000 1.076 98 I CA 2.039 63.355 61.300 0.027 0.000 1.353 98 I CB -1.722 36.295 38.000 0.029 0.000 1.063 98 I HN 0.446 nan 8.210 nan 0.000 0.408 99 N N 0.787 119.504 118.700 0.029 0.000 2.192 99 N HA -0.222 5.982 4.740 2.441 0.000 0.188 99 N C 1.936 177.462 175.510 0.026 0.000 1.013 99 N CA 1.973 55.041 53.050 0.030 0.000 0.863 99 N CB -0.108 38.398 38.487 0.032 0.000 0.990 99 N HN 0.229 nan 8.380 nan 0.000 0.430 100 S N -1.091 114.623 115.700 0.023 0.000 2.406 100 S HA 0.108 6.042 4.470 2.441 0.000 0.224 100 S C 1.446 176.057 174.600 0.018 0.000 1.030 100 S CA 0.722 58.933 58.200 0.020 0.000 0.958 100 S CB -0.020 63.191 63.200 0.018 0.000 0.811 100 S HN 0.403 nan 8.310 nan 0.000 0.489 101 K N 0.418 120.830 120.400 0.019 0.000 2.391 101 K HA 0.133 5.917 4.320 2.441 0.000 0.197 101 K C 0.512 177.123 176.600 0.019 0.000 1.087 101 K CA 0.061 56.359 56.287 0.018 0.000 1.012 101 K CB 0.260 32.770 32.500 0.017 0.000 0.925 101 K HN 0.278 nan 8.250 nan 0.000 0.547 102 T N 3.948 118.515 114.554 0.021 0.000 2.819 102 T HA -0.018 5.796 4.350 2.441 0.000 0.282 102 T C -1.623 173.087 174.700 0.017 0.000 1.013 102 T CA -0.882 61.230 62.100 0.020 0.000 1.159 102 T CB 0.559 69.439 68.868 0.021 0.000 1.007 102 T HN 0.050 nan 8.240 nan 0.000 0.514 103 P HA 0.197 nan 4.420 nan 0.000 0.253 103 P C -0.106 177.200 177.300 0.009 0.000 1.260 103 P CA 0.081 63.186 63.100 0.009 0.000 0.800 103 P CB 0.158 31.861 31.700 0.006 0.000 1.162 104 L N 0.690 121.919 121.223 0.011 0.000 2.275 104 L HA 0.336 6.140 4.340 2.441 0.000 0.288 104 L C 0.925 177.819 176.870 0.041 0.000 1.046 104 L CA -0.975 53.877 54.840 0.020 0.000 0.805 104 L CB 1.327 43.391 42.059 0.008 0.000 1.193 104 L HN -0.135 nan 8.230 nan 0.000 0.426 105 K N 2.804 123.232 120.400 0.047 0.000 2.472 105 K HA -0.007 5.777 4.320 2.441 0.000 0.280 105 K C 0.371 177.016 176.600 0.076 0.000 1.028 105 K CA -0.051 56.266 56.287 0.049 0.000 1.045 105 K CB 0.659 33.181 32.500 0.037 0.000 0.902 105 K HN 0.593 nan 8.250 nan 0.000 0.478 106 S N 3.966 119.706 115.700 0.067 0.000 2.810 106 S HA -0.184 5.750 4.470 2.441 0.000 0.329 106 S C -0.520 174.152 174.600 0.120 0.000 1.231 106 S CA -0.128 58.127 58.200 0.091 0.000 1.042 106 S CB -0.079 63.158 63.200 0.062 0.000 0.756 106 S HN 0.461 nan 8.310 nan 0.000 0.504 107 Y N 7.284 127.607 120.300 0.038 0.000 2.425 107 Y HA 0.330 6.347 4.550 2.445 0.000 0.331 107 Y C -1.619 174.308 175.900 0.044 0.000 1.157 107 Y CA -1.875 56.255 58.100 0.049 0.000 1.372 107 Y CB 0.550 39.054 38.460 0.072 0.000 1.253 107 Y HN 0.537 nan 8.280 nan 0.000 0.536 108 P HA 0.017 nan 4.420 nan 0.000 0.267 108 P C -0.206 177.023 177.300 -0.119 0.000 1.209 108 P CA 0.371 63.319 63.100 -0.254 0.000 0.763 108 P CB 0.840 32.316 31.700 -0.373 0.000 0.816 109 L N 2.163 123.378 121.223 -0.014 0.000 2.653 109 L HA 0.094 5.898 4.340 2.441 0.000 0.231 109 L C 1.273 178.132 176.870 -0.019 0.000 1.153 109 L CA 0.292 55.166 54.840 0.056 0.000 0.933 109 L CB -0.428 41.684 42.059 0.088 0.000 1.175 109 L HN 0.401 nan 8.230 nan 0.000 0.473 110 D N 0.589 120.919 120.400 -0.118 0.000 2.469 110 D HA 0.063 6.168 4.640 2.441 0.000 0.213 110 D C 0.750 176.807 176.300 -0.405 0.000 1.135 110 D CA -0.185 53.709 54.000 -0.178 0.000 0.834 110 D CB 0.281 41.032 40.800 -0.082 0.000 1.009 110 D HN 0.381 nan 8.370 nan 0.000 0.507 111 I N -1.686 118.620 120.570 -0.440 0.000 2.612 111 I HA 0.324 5.959 4.170 2.441 0.000 0.295 111 I C 0.483 176.226 176.117 -0.623 0.000 1.011 111 I CA -0.477 60.522 61.300 -0.503 0.000 1.326 111 I CB 1.083 38.775 38.000 -0.514 0.000 1.427 111 I HN -0.218 nan 8.210 nan 0.000 0.537 112 H N 1.487 120.552 119.070 -0.009 0.000 2.998 112 H HA 0.174 6.194 4.556 2.441 0.000 0.223 112 H C 0.216 175.669 175.328 0.209 0.000 0.906 112 H CA -0.251 55.903 56.048 0.177 0.000 1.014 112 H CB 0.041 29.862 29.762 0.098 0.000 1.389 112 H HN 0.656 nan 8.280 nan 0.000 0.467 113 N N 2.260 121.080 118.700 0.199 0.000 2.458 113 N HA -0.053 6.152 4.740 2.441 0.000 0.258 113 N C 1.447 177.094 175.510 0.229 0.000 1.219 113 N CA 0.177 53.328 53.050 0.169 0.000 0.902 113 N CB 1.685 40.224 38.487 0.086 0.000 1.076 113 N HN -0.142 nan 8.380 nan 0.000 0.455 114 V N 3.409 123.460 119.914 0.228 0.000 2.282 114 V HA -0.269 5.315 4.120 2.441 0.000 0.249 114 V C 2.398 178.599 176.094 0.179 0.000 1.057 114 V CA 1.652 64.092 62.300 0.234 0.000 1.032 114 V CB -0.477 31.452 31.823 0.177 0.000 0.645 114 V HN 0.683 nan 8.190 nan 0.000 0.447 115 Q N -0.491 119.378 119.800 0.115 0.000 2.170 115 Q HA -0.196 5.608 4.340 2.441 0.000 0.203 115 Q C 2.044 178.084 176.000 0.067 0.000 0.976 115 Q CA 1.566 57.416 55.803 0.079 0.000 0.858 115 Q CB -0.549 28.221 28.738 0.052 0.000 0.907 115 Q HN 0.678 nan 8.270 nan 0.000 0.433 116 D N -0.209 120.215 120.400 0.040 0.000 2.084 116 D HA -0.143 5.961 4.640 2.441 0.000 0.196 116 D C 1.895 178.184 176.300 -0.018 0.000 0.985 116 D CA 0.963 54.939 54.000 -0.040 0.000 0.826 116 D CB -0.259 40.456 40.800 -0.142 0.000 0.978 116 D HN 0.358 nan 8.370 nan 0.000 0.456 117 H N 0.190 119.322 119.070 0.103 0.000 2.352 117 H HA -0.090 5.930 4.556 2.441 0.000 0.299 117 H C 2.286 177.717 175.328 0.171 0.000 1.097 117 H CA 0.596 56.761 56.048 0.195 0.000 1.311 117 H CB -0.312 29.580 29.762 0.217 0.000 1.377 117 H HN 0.071 nan 8.280 nan 0.000 0.504 118 L N 1.431 122.795 121.223 0.235 0.000 1.990 118 L HA -0.205 5.599 4.340 2.441 0.000 0.213 118 L C 2.417 179.359 176.870 0.120 0.000 1.072 118 L CA 1.738 56.662 54.840 0.140 0.000 0.755 118 L CB -0.518 41.597 42.059 0.094 0.000 0.889 118 L HN 0.144 nan 8.230 nan 0.000 0.432 119 K N -1.156 119.303 120.400 0.099 0.000 2.026 119 K HA -0.212 5.572 4.320 2.441 0.000 0.208 119 K C 2.075 178.735 176.600 0.100 0.000 1.048 119 K CA 1.353 57.686 56.287 0.077 0.000 0.929 119 K CB -0.138 32.388 32.500 0.043 0.000 0.713 119 K HN 0.136 nan 8.250 nan 0.000 0.439 120 E N 1.261 121.529 120.200 0.113 0.000 2.058 120 E HA -0.129 5.685 4.350 2.441 0.000 0.194 120 E C 1.869 178.651 176.600 0.302 0.000 0.997 120 E CA 1.096 57.585 56.400 0.148 0.000 0.801 120 E CB -0.150 29.578 29.700 0.046 0.000 0.746 120 E HN 0.175 nan 8.360 nan 0.000 0.450 121 L N -0.429 121.002 121.223 0.347 0.000 2.027 121 L HA -0.163 5.641 4.340 2.441 0.000 0.206 121 L C 2.453 179.485 176.870 0.270 0.000 1.074 121 L CA 1.098 56.135 54.840 0.328 0.000 0.745 121 L CB -0.619 41.562 42.059 0.203 0.000 0.898 121 L HN 0.178 nan 8.230 nan 0.000 0.433 122 A N 0.128 123.042 122.820 0.156 0.000 1.903 122 A HA -0.297 5.488 4.320 2.441 0.000 0.219 122 A C 1.914 179.591 177.584 0.154 0.000 1.191 122 A CA 2.330 54.441 52.037 0.123 0.000 0.638 122 A CB -0.691 18.361 19.000 0.087 0.000 0.823 122 A HN 0.388 nan 8.150 nan 0.000 0.451 123 D N -0.633 119.850 120.400 0.138 0.000 2.088 123 D HA -0.154 5.951 4.640 2.441 0.000 0.191 123 D C 2.209 178.579 176.300 0.116 0.000 0.992 123 D CA 1.556 55.621 54.000 0.109 0.000 0.831 123 D CB -0.425 40.428 40.800 0.089 0.000 0.973 123 D HN 0.476 nan 8.370 nan 0.000 0.447 124 R N -0.685 119.905 120.500 0.151 0.000 2.105 124 R HA -0.149 5.655 4.340 2.441 0.000 0.239 124 R C 2.423 178.749 176.300 0.043 0.000 1.135 124 R CA 0.877 57.037 56.100 0.100 0.000 0.967 124 R CB -0.368 30.011 30.300 0.131 0.000 0.861 124 R HN 0.305 nan 8.270 nan 0.000 0.442 125 Y N 0.487 120.781 120.300 -0.011 0.000 2.242 125 Y HA -0.144 5.859 4.550 2.423 0.000 0.291 125 Y C 2.509 178.372 175.900 -0.063 0.000 1.137 125 Y CA 1.237 59.304 58.100 -0.055 0.000 1.181 125 Y CB -0.383 38.057 38.460 -0.033 0.000 0.989 125 Y HN 0.099 nan 8.280 nan 0.000 0.527 126 A N 0.169 123.065 122.820 0.127 0.000 1.908 126 A HA -0.193 5.592 4.320 2.441 0.000 0.218 126 A C 2.266 179.854 177.584 0.005 0.000 1.181 126 A CA 1.831 53.903 52.037 0.058 0.000 0.627 126 A CB -1.063 17.974 19.000 0.061 0.000 0.818 126 A HN 0.469 nan 8.150 nan 0.000 0.445 127 I N -0.415 120.154 120.570 -0.002 0.000 2.099 127 I HA -0.264 5.371 4.170 2.441 0.000 0.239 127 I C 2.401 178.482 176.117 -0.060 0.000 1.066 127 I CA 1.645 62.931 61.300 -0.023 0.000 1.324 127 I CB -0.446 37.543 38.000 -0.019 0.000 1.037 127 I HN 0.182 nan 8.210 nan 0.000 0.401 128 V N 0.977 120.818 119.914 -0.121 0.000 2.343 128 V HA -0.296 5.289 4.120 2.441 0.000 0.247 128 V C 2.673 178.664 176.094 -0.171 0.000 1.051 128 V CA 1.918 64.101 62.300 -0.196 0.000 1.036 128 V CB -1.174 30.403 31.823 -0.409 0.000 0.654 128 V HN 0.508 nan 8.190 nan 0.000 0.451 129 A N 0.888 123.618 122.820 -0.149 0.000 1.851 129 A HA -0.269 5.516 4.320 2.441 0.000 0.216 129 A C 2.105 179.649 177.584 -0.068 0.000 1.195 129 A CA 2.267 54.239 52.037 -0.109 0.000 0.622 129 A CB -0.838 18.128 19.000 -0.057 0.000 0.831 129 A HN 0.595 nan 8.150 nan 0.000 0.444 130 N N 0.176 118.849 118.700 -0.044 0.000 2.104 130 N HA -0.175 6.029 4.740 2.441 0.000 0.190 130 N C 1.524 177.019 175.510 -0.026 0.000 1.024 130 N CA 1.622 54.654 53.050 -0.030 0.000 0.853 130 N CB -0.546 37.930 38.487 -0.018 0.000 1.008 130 N HN 0.616 nan 8.380 nan 0.000 0.424 131 D N 1.062 121.447 120.400 -0.026 0.000 2.078 131 D HA -0.108 5.997 4.640 2.441 0.000 0.193 131 D C 1.960 178.260 176.300 -0.001 0.000 0.990 131 D CA 0.651 54.644 54.000 -0.011 0.000 0.827 131 D CB -0.419 40.377 40.800 -0.007 0.000 0.975 131 D HN -0.002 nan 8.370 nan 0.000 0.451 132 V N 0.751 120.671 119.914 0.011 0.000 2.469 132 V HA -0.207 5.377 4.120 2.441 0.000 0.251 132 V C 2.658 178.750 176.094 -0.003 0.000 1.064 132 V CA 2.362 64.685 62.300 0.037 0.000 1.066 132 V CB -0.488 31.404 31.823 0.116 0.000 0.667 132 V HN 0.201 nan 8.190 nan 0.000 0.461 133 R N -0.603 119.883 120.500 -0.024 0.000 2.120 133 R HA -0.194 5.610 4.340 2.441 0.000 0.234 133 R C 2.291 178.575 176.300 -0.027 0.000 1.123 133 R CA 1.758 57.836 56.100 -0.036 0.000 0.975 133 R CB -0.150 30.123 30.300 -0.045 0.000 0.866 133 R HN 0.369 nan 8.270 nan 0.000 0.446 134 K N 0.150 120.538 120.400 -0.020 0.000 2.031 134 K HA 0.079 5.863 4.320 2.441 0.000 0.205 134 K C 1.786 178.377 176.600 -0.015 0.000 1.049 134 K CA 1.391 57.668 56.287 -0.017 0.000 0.939 134 K CB -0.320 32.172 32.500 -0.012 0.000 0.717 134 K HN 0.249 nan 8.250 nan 0.000 0.438 135 A N 0.802 123.616 122.820 -0.010 0.000 2.084 135 A HA -0.191 5.593 4.320 2.441 0.000 0.221 135 A C 2.040 179.613 177.584 -0.019 0.000 1.161 135 A CA 1.470 53.500 52.037 -0.011 0.000 0.653 135 A CB -0.857 18.140 19.000 -0.004 0.000 0.802 135 A HN 0.288 nan 8.150 nan 0.000 0.457 136 I N -0.579 119.978 120.570 -0.023 0.000 2.113 136 I HA -0.223 5.411 4.170 2.441 0.000 0.238 136 I C 2.711 178.814 176.117 -0.024 0.000 1.070 136 I CA 1.396 62.680 61.300 -0.027 0.000 1.332 136 I CB -0.789 37.192 38.000 -0.032 0.000 1.044 136 I HN 0.393 nan 8.210 nan 0.000 0.402 137 G N -0.270 108.517 108.800 -0.022 0.000 2.471 137 G HA2 -0.238 5.186 3.960 2.441 0.000 0.219 137 G HA3 -0.238 5.186 3.960 2.441 0.000 0.219 137 G C 1.543 176.433 174.900 -0.017 0.000 1.125 137 G CA 0.495 45.583 45.100 -0.019 0.000 0.775 137 G HN 0.461 nan 8.290 nan 0.000 0.548 138 E N 0.208 120.398 120.200 -0.016 0.000 2.299 138 E HA 0.265 6.079 4.350 2.441 0.000 0.193 138 E C 1.363 177.954 176.600 -0.015 0.000 0.998 138 E CA 0.005 56.397 56.400 -0.014 0.000 0.851 138 E CB -0.003 29.690 29.700 -0.012 0.000 0.795 138 E HN 0.298 nan 8.360 nan 0.000 0.492 139 A N 1.348 124.157 122.820 -0.019 0.000 2.396 139 A HA 0.099 5.884 4.320 2.441 0.000 0.279 139 A C 0.538 178.111 177.584 -0.019 0.000 1.165 139 A CA -0.221 51.803 52.037 -0.021 0.000 0.824 139 A CB 0.341 19.326 19.000 -0.025 0.000 1.100 139 A HN 0.169 nan 8.150 nan 0.000 0.516 140 K N 1.601 121.990 120.400 -0.017 0.000 2.116 140 K HA -0.056 5.728 4.320 2.441 0.000 0.203 140 K C 0.196 176.786 176.600 -0.017 0.000 1.052 140 K CA 0.832 57.109 56.287 -0.016 0.000 0.952 140 K CB 0.004 32.496 32.500 -0.014 0.000 0.729 140 K HN 0.763 nan 8.250 nan 0.000 0.446 141 D N 1.665 122.053 120.400 -0.019 0.000 2.358 141 D HA -0.038 6.066 4.640 2.441 0.000 0.258 141 D C 0.410 176.697 176.300 -0.022 0.000 1.223 141 D CA 0.063 54.051 54.000 -0.021 0.000 0.886 141 D CB 0.665 41.450 40.800 -0.023 0.000 1.120 141 D HN -0.003 nan 8.370 nan 0.000 0.482 142 D N 3.344 123.732 120.400 -0.020 0.000 2.127 142 D HA -0.200 5.904 4.640 2.441 0.000 0.190 142 D C 1.080 177.367 176.300 -0.021 0.000 1.000 142 D CA 1.216 55.204 54.000 -0.020 0.000 0.839 142 D CB 0.047 40.837 40.800 -0.017 0.000 0.955 142 D HN 0.565 nan 8.370 nan 0.000 0.446 143 D N 0.115 120.502 120.400 -0.022 0.000 2.116 143 D HA -0.126 5.978 4.640 2.441 0.000 0.193 143 D C 2.070 178.354 176.300 -0.027 0.000 0.998 143 D CA 1.367 55.353 54.000 -0.023 0.000 0.836 143 D CB -0.715 40.070 40.800 -0.024 0.000 0.951 143 D HN 0.180 nan 8.370 nan 0.000 0.449 144 T N 0.490 115.026 114.554 -0.030 0.000 2.759 144 T HA -0.118 5.697 4.350 2.441 0.000 0.269 144 T C 1.954 176.632 174.700 -0.037 0.000 1.042 144 T CA 1.432 63.510 62.100 -0.036 0.000 1.140 144 T CB -0.256 68.591 68.868 -0.036 0.000 0.864 144 T HN 0.234 nan 8.240 nan 0.000 0.455 145 A N 1.368 124.169 122.820 -0.031 0.000 1.930 145 A HA -0.109 5.675 4.320 2.441 0.000 0.217 145 A C 2.077 179.643 177.584 -0.031 0.000 1.175 145 A CA 1.931 53.950 52.037 -0.031 0.000 0.627 145 A CB -0.725 18.260 19.000 -0.026 0.000 0.815 145 A HN 0.512 nan 8.150 nan 0.000 0.443 146 D N -0.102 120.283 120.400 -0.026 0.000 2.097 146 D HA -0.126 5.979 4.640 2.441 0.000 0.195 146 D C 1.749 178.037 176.300 -0.020 0.000 0.989 146 D CA 1.430 55.417 54.000 -0.021 0.000 0.827 146 D CB -0.208 40.582 40.800 -0.017 0.000 0.966 146 D HN 0.458 nan 8.370 nan 0.000 0.456 147 I N 0.103 120.659 120.570 -0.023 0.000 2.163 147 I HA -0.276 5.359 4.170 2.441 0.000 0.243 147 I C 2.317 178.409 176.117 -0.042 0.000 1.085 147 I CA 0.850 62.138 61.300 -0.020 0.000 1.347 147 I CB -0.264 37.714 38.000 -0.037 0.000 1.044 147 I HN 0.163 nan 8.210 nan 0.000 0.408 148 L N -0.185 121.001 121.223 -0.060 0.000 2.141 148 L HA -0.175 5.630 4.340 2.441 0.000 0.209 148 L C 2.580 179.404 176.870 -0.076 0.000 1.094 148 L CA 1.320 56.114 54.840 -0.076 0.000 0.763 148 L CB -0.846 41.179 42.059 -0.057 0.000 0.908 148 L HN 0.261 nan 8.230 nan 0.000 0.437 149 T N -0.088 114.431 114.554 -0.059 0.000 2.737 149 T HA -0.146 5.668 4.350 2.441 0.000 0.265 149 T C 2.078 176.732 174.700 -0.077 0.000 1.038 149 T CA 1.268 63.332 62.100 -0.061 0.000 1.144 149 T CB -0.241 68.602 68.868 -0.043 0.000 0.866 149 T HN 0.433 nan 8.240 nan 0.000 0.434 150 A N 1.732 124.523 122.820 -0.047 0.000 1.865 150 A HA 0.040 5.825 4.320 2.441 0.000 0.217 150 A C 2.675 180.155 177.584 -0.174 0.000 1.191 150 A CA 2.115 54.149 52.037 -0.005 0.000 0.623 150 A CB -1.296 17.773 19.000 0.114 0.000 0.826 150 A HN 0.515 nan 8.150 nan 0.000 0.444 151 A N -0.935 121.658 122.820 -0.379 0.000 1.883 151 A HA -0.146 5.638 4.320 2.441 0.000 0.217 151 A C 2.516 179.851 177.584 -0.415 0.000 1.186 151 A CA 2.392 53.923 52.037 -0.844 0.000 0.624 151 A CB -1.107 17.642 19.000 -0.418 0.000 0.822 151 A HN 0.621 nan 8.150 nan 0.000 0.444 152 S N -0.876 114.697 115.700 -0.212 0.000 2.370 152 S HA -0.232 5.702 4.470 2.441 0.000 0.226 152 S C 2.196 176.671 174.600 -0.207 0.000 1.033 152 S CA 1.796 59.900 58.200 -0.161 0.000 1.011 152 S CB -0.356 62.783 63.200 -0.102 0.000 0.852 152 S HN 0.573 nan 8.310 nan 0.000 0.457 153 R N 0.722 121.108 120.500 -0.190 0.000 2.103 153 R HA -0.097 5.707 4.340 2.441 0.000 0.242 153 R C 1.773 177.912 176.300 -0.269 0.000 1.142 153 R CA 2.076 58.070 56.100 -0.177 0.000 0.960 153 R CB -0.390 29.843 30.300 -0.112 0.000 0.858 153 R HN 0.368 nan 8.270 nan 0.000 0.439 154 D N -0.477 119.699 120.400 -0.374 0.000 2.149 154 D HA -0.074 6.030 4.640 2.441 0.000 0.201 154 D C 1.762 177.388 176.300 -1.125 0.000 0.972 154 D CA 0.837 54.415 54.000 -0.704 0.000 0.835 154 D CB 0.035 40.514 40.800 -0.535 0.000 0.966 154 D HN 0.171 nan 8.370 nan 0.000 0.476 155 L N 0.707 121.525 121.223 -0.674 0.000 2.093 155 L HA -0.137 5.668 4.340 2.441 0.000 0.208 155 L C 1.757 178.461 176.870 -0.276 0.000 1.085 155 L CA 1.141 55.700 54.840 -0.469 0.000 0.755 155 L CB -0.107 41.774 42.059 -0.297 0.000 0.904 155 L HN -0.117 nan 8.230 nan 0.000 0.435 156 D N -0.527 119.732 120.400 -0.235 0.000 2.178 156 D HA -0.195 5.909 4.640 2.441 0.000 0.202 156 D C 2.102 178.349 176.300 -0.087 0.000 0.974 156 D CA 0.898 54.822 54.000 -0.126 0.000 0.841 156 D CB -0.010 40.715 40.800 -0.125 0.000 0.953 156 D HN 0.241 nan 8.370 nan 0.000 0.478 157 K N -0.205 120.080 120.400 -0.192 0.000 2.025 157 K HA -0.118 5.666 4.320 2.441 0.000 0.207 157 K C 1.845 178.383 176.600 -0.103 0.000 1.049 157 K CA 0.801 57.021 56.287 -0.111 0.000 0.933 157 K CB -0.086 32.289 32.500 -0.209 0.000 0.714 157 K HN -0.053 nan 8.250 nan 0.000 0.438 158 F N 1.558 121.293 119.950 -0.357 0.000 2.102 158 F HA -0.176 5.816 4.527 2.443 0.000 0.298 158 F C 2.281 177.853 175.800 -0.379 0.000 1.105 158 F CA 0.564 58.162 58.000 -0.669 0.000 1.239 158 F CB -1.355 37.042 39.000 -1.004 0.000 0.991 158 F HN 0.070 nan 8.300 nan 0.000 0.474 159 L N -0.124 121.112 121.223 0.021 0.000 1.990 159 L HA -0.253 5.551 4.340 2.441 0.000 0.213 159 L C 2.327 179.272 176.870 0.125 0.000 1.072 159 L CA 2.017 56.890 54.840 0.054 0.000 0.755 159 L CB -1.332 40.781 42.059 0.090 0.000 0.889 159 L HN 0.343 nan 8.230 nan 0.000 0.432 160 W N 0.044 121.325 121.300 -0.032 0.000 2.318 160 W HA -0.282 5.832 4.660 2.424 0.000 0.313 160 W C 2.334 178.957 176.519 0.174 0.000 1.221 160 W CA 2.055 59.410 57.345 0.018 0.000 1.266 160 W CB -1.020 28.401 29.460 -0.064 0.000 1.150 160 W HN 0.232 nan 8.180 nan 0.000 0.496 161 F N 0.107 119.923 119.950 -0.222 0.000 2.134 161 F HA -0.261 5.734 4.527 2.447 0.000 0.299 161 F C 2.374 178.075 175.800 -0.165 0.000 1.097 161 F CA 1.312 59.097 58.000 -0.358 0.000 1.264 161 F CB -0.478 38.505 39.000 -0.028 0.000 1.001 161 F HN -0.150 nan 8.300 nan 0.000 0.479 162 I N 0.235 120.886 120.570 0.135 0.000 2.113 162 I HA -0.294 5.340 4.170 2.441 0.000 0.238 162 I C 2.186 178.322 176.117 0.033 0.000 1.070 162 I CA 1.523 62.850 61.300 0.047 0.000 1.332 162 I CB -0.599 37.367 38.000 -0.056 0.000 1.044 162 I HN 0.116 nan 8.210 nan 0.000 0.402 163 E N 0.497 120.731 120.200 0.058 0.000 2.160 163 E HA -0.187 5.628 4.350 2.441 0.000 0.195 163 E C 2.177 178.816 176.600 0.065 0.000 0.991 163 E CA 1.393 57.839 56.400 0.076 0.000 0.810 163 E CB -0.081 29.692 29.700 0.120 0.000 0.742 163 E HN 0.367 nan 8.360 nan 0.000 0.466 164 S N 0.635 116.353 115.700 0.030 0.000 2.515 164 S HA 0.007 5.941 4.470 2.441 0.000 0.231 164 S C 1.296 175.880 174.600 -0.026 0.000 0.987 164 S CA 0.258 58.460 58.200 0.002 0.000 0.936 164 S CB 0.042 63.174 63.200 -0.113 0.000 0.766 164 S HN 0.257 nan 8.310 nan 0.000 0.528 165 N N 0.842 119.523 118.700 -0.031 0.000 2.280 165 N HA 0.218 6.422 4.740 2.441 0.000 0.192 165 N C -0.091 175.418 175.510 -0.002 0.000 1.109 165 N CA 0.155 53.182 53.050 -0.037 0.000 0.855 165 N CB 0.360 38.810 38.487 -0.060 0.000 0.974 165 N HN 0.386 nan 8.380 nan 0.000 0.482 166 I N 2.133 122.714 120.570 0.018 0.000 2.396 166 I HA 0.018 5.653 4.170 2.441 0.000 0.289 166 I C 0.912 177.046 176.117 0.029 0.000 1.056 166 I CA -0.123 61.196 61.300 0.031 0.000 1.365 166 I CB 0.680 38.704 38.000 0.041 0.000 1.407 166 I HN -0.092 nan 8.210 nan 0.000 0.509 167 E N 0.000 120.216 120.200 0.027 0.000 2.725 167 E HA 0.000 5.814 4.350 2.441 0.000 0.291 167 E CA 0.000 56.415 56.400 0.024 0.000 0.976 167 E CB 0.000 29.713 29.700 0.022 0.000 0.812 167 E HN 0.000 nan 8.360 nan 0.000 0.440