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 2b7h_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSPADKTNI KSTWDKIGGH AGDYGGEALD RTFQSFPTTK TYFPHFDLSP DATA SEQUENCE GSAQVKAHGK KVADALTTAV AHLDDLPGAL SALSDLHAYK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA CHHPTEFTPA VHASLDKFFT AVSTVLTSKY R 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.092 176.094 -0.003 0.000 1.182 1 V CA 0.000 62.298 62.300 -0.003 0.000 1.235 1 V CB 0.000 31.819 31.823 -0.006 0.000 1.184 2 L N 4.289 125.512 121.223 -0.000 0.000 2.433 2 L HA 0.418 5.114 4.340 0.595 0.000 0.275 2 L C 1.071 177.930 176.870 -0.018 0.000 1.128 2 L CA 0.284 55.120 54.840 -0.007 0.000 0.875 2 L CB 1.145 43.202 42.059 -0.003 0.000 1.171 2 L HN 0.869 nan 8.230 nan 0.000 0.463 3 S N 3.081 118.768 115.700 -0.022 0.000 2.614 3 S HA 0.305 5.132 4.470 0.595 0.000 0.265 3 S C -1.786 172.795 174.600 -0.032 0.000 1.303 3 S CA -1.222 56.964 58.200 -0.024 0.000 1.000 3 S CB 1.068 64.254 63.200 -0.022 0.000 0.935 3 S HN 0.371 nan 8.310 nan 0.000 0.551 4 P HA -0.173 nan 4.420 nan 0.000 0.216 4 P C 1.646 178.922 177.300 -0.040 0.000 1.157 4 P CA 2.233 65.312 63.100 -0.035 0.000 0.880 4 P CB -0.297 31.387 31.700 -0.027 0.000 0.791 5 A N -0.181 122.618 122.820 -0.035 0.000 1.865 5 A HA -0.257 4.419 4.320 0.595 0.000 0.217 5 A C 2.079 179.635 177.584 -0.047 0.000 1.191 5 A CA 2.254 54.269 52.037 -0.037 0.000 0.623 5 A CB -1.527 17.455 19.000 -0.031 0.000 0.826 5 A HN 0.116 nan 8.150 nan 0.000 0.444 6 D N -0.160 120.211 120.400 -0.048 0.000 2.116 6 D HA -0.171 4.825 4.640 0.595 0.000 0.193 6 D C 1.942 178.186 176.300 -0.095 0.000 0.998 6 D CA 1.695 55.659 54.000 -0.060 0.000 0.836 6 D CB -0.315 40.458 40.800 -0.044 0.000 0.951 6 D HN 0.528 nan 8.370 nan 0.000 0.449 7 K N 0.021 120.365 120.400 -0.093 0.000 2.057 7 K HA -0.075 4.602 4.320 0.595 0.000 0.207 7 K C 2.263 178.787 176.600 -0.127 0.000 1.049 7 K CA 1.186 57.396 56.287 -0.129 0.000 0.931 7 K CB -0.242 32.198 32.500 -0.100 0.000 0.714 7 K HN 0.054 nan 8.250 nan 0.000 0.440 8 T N 1.307 115.810 114.554 -0.085 0.000 2.684 8 T HA -0.155 4.551 4.350 0.595 0.000 0.267 8 T C 1.527 176.189 174.700 -0.064 0.000 1.036 8 T CA 1.712 63.772 62.100 -0.067 0.000 1.148 8 T CB -0.415 68.425 68.868 -0.047 0.000 0.863 8 T HN 0.350 nan 8.240 nan 0.000 0.436 9 N N 0.480 119.141 118.700 -0.065 0.000 2.043 9 N HA -0.057 5.040 4.740 0.595 0.000 0.193 9 N C 1.862 177.335 175.510 -0.061 0.000 1.037 9 N CA 1.208 54.226 53.050 -0.053 0.000 0.851 9 N CB -0.302 38.155 38.487 -0.051 0.000 1.027 9 N HN 0.313 nan 8.380 nan 0.000 0.422 10 I N 1.397 121.881 120.570 -0.144 0.000 2.127 10 I HA -0.286 4.241 4.170 0.595 0.000 0.241 10 I C 2.170 178.190 176.117 -0.162 0.000 1.075 10 I CA 1.369 62.511 61.300 -0.265 0.000 1.334 10 I CB -0.181 37.447 38.000 -0.620 0.000 1.040 10 I HN 0.100 nan 8.210 nan 0.000 0.405 11 K N 0.631 120.932 120.400 -0.164 0.000 2.026 11 K HA -0.156 4.521 4.320 0.595 0.000 0.208 11 K C 2.329 178.940 176.600 0.018 0.000 1.048 11 K CA 1.931 58.171 56.287 -0.078 0.000 0.929 11 K CB -0.312 32.129 32.500 -0.099 0.000 0.713 11 K HN 0.424 nan 8.250 nan 0.000 0.439 12 S N 0.471 116.170 115.700 -0.002 0.000 2.383 12 S HA -0.133 4.694 4.470 0.595 0.000 0.227 12 S C 2.089 176.703 174.600 0.024 0.000 1.026 12 S CA 1.628 59.833 58.200 0.009 0.000 0.981 12 S CB -0.673 62.525 63.200 -0.004 0.000 0.818 12 S HN 0.140 nan 8.310 nan 0.000 0.472 13 T N 0.773 115.359 114.554 0.053 0.000 2.684 13 T HA -0.100 4.607 4.350 0.595 0.000 0.267 13 T C 1.314 176.055 174.700 0.068 0.000 1.036 13 T CA 1.325 63.466 62.100 0.069 0.000 1.148 13 T CB -0.502 68.464 68.868 0.164 0.000 0.863 13 T HN 0.548 nan 8.240 nan 0.000 0.436 14 W N 1.596 122.849 121.300 -0.079 0.000 2.402 14 W HA -0.107 4.907 4.660 0.591 0.000 0.286 14 W C 1.852 178.336 176.519 -0.058 0.000 1.221 14 W CA 0.788 58.101 57.345 -0.052 0.000 1.257 14 W CB -0.159 29.255 29.460 -0.077 0.000 1.120 14 W HN 0.311 nan 8.180 nan 0.000 0.551 15 D N 0.173 120.629 120.400 0.093 0.000 2.097 15 D HA -0.182 4.815 4.640 0.595 0.000 0.195 15 D C 1.865 178.135 176.300 -0.050 0.000 0.989 15 D CA 1.539 55.549 54.000 0.018 0.000 0.827 15 D CB -0.254 40.555 40.800 0.015 0.000 0.966 15 D HN -0.022 nan 8.370 nan 0.000 0.456 16 K N 0.897 121.240 120.400 -0.094 0.000 2.057 16 K HA -0.092 4.585 4.320 0.595 0.000 0.206 16 K C 2.126 178.580 176.600 -0.243 0.000 1.050 16 K CA 0.757 56.945 56.287 -0.165 0.000 0.935 16 K CB -0.516 31.847 32.500 -0.229 0.000 0.715 16 K HN 0.306 nan 8.250 nan 0.000 0.439 17 I N -2.129 118.232 120.570 -0.348 0.000 2.493 17 I HA 0.105 4.632 4.170 0.595 0.000 0.254 17 I C 1.356 177.381 176.117 -0.153 0.000 1.160 17 I CA 1.064 62.226 61.300 -0.230 0.000 1.445 17 I CB -0.810 37.022 38.000 -0.281 0.000 1.086 17 I HN 0.243 nan 8.210 nan 0.000 0.433 18 G N 1.016 109.702 108.800 -0.190 0.000 2.634 18 G HA2 -0.377 3.940 3.960 0.595 0.000 0.309 18 G HA3 -0.377 3.940 3.960 0.595 0.000 0.309 18 G C 1.007 175.774 174.900 -0.221 0.000 1.265 18 G CA 0.505 45.518 45.100 -0.145 0.000 0.998 18 G HN 0.947 nan 8.290 nan 0.000 0.551 19 G N -0.945 107.697 108.800 -0.263 0.000 2.776 19 G HA2 0.151 4.467 3.960 0.595 0.000 0.209 19 G HA3 0.151 4.467 3.960 0.595 0.000 0.209 19 G C 1.158 175.772 174.900 -0.477 0.000 1.145 19 G CA 1.360 46.266 45.100 -0.323 0.000 0.791 19 G HN 0.774 nan 8.290 nan 0.000 0.530 20 H N 0.191 118.997 119.070 -0.439 0.000 2.548 20 H HA 0.168 5.081 4.556 0.594 0.000 0.268 20 H C 2.698 177.479 175.328 -0.912 0.000 0.975 20 H CA 0.578 56.165 56.048 -0.769 0.000 1.195 20 H CB 0.051 29.072 29.762 -1.235 0.000 1.397 20 H HN 0.392 nan 8.280 nan 0.000 0.572 21 A N 1.190 123.687 122.820 -0.539 0.000 1.903 21 A HA -0.197 4.480 4.320 0.595 0.000 0.219 21 A C 2.812 180.289 177.584 -0.178 0.000 1.191 21 A CA 1.889 53.690 52.037 -0.393 0.000 0.638 21 A CB -1.261 17.595 19.000 -0.240 0.000 0.823 21 A HN 0.463 nan 8.150 nan 0.000 0.451 22 G N -0.401 108.317 108.800 -0.136 0.000 2.459 22 G HA2 -0.295 4.022 3.960 0.595 0.000 0.217 22 G HA3 -0.295 4.022 3.960 0.595 0.000 0.217 22 G C 1.189 176.062 174.900 -0.044 0.000 1.183 22 G CA 1.317 46.382 45.100 -0.058 0.000 0.776 22 G HN 0.473 nan 8.290 nan 0.000 0.552 23 D N -0.268 120.078 120.400 -0.090 0.000 2.117 23 D HA -0.095 4.902 4.640 0.595 0.000 0.197 23 D C 2.246 178.615 176.300 0.116 0.000 0.987 23 D CA 0.768 54.765 54.000 -0.005 0.000 0.829 23 D CB -0.331 40.463 40.800 -0.010 0.000 0.961 23 D HN 0.341 nan 8.370 nan 0.000 0.460 24 Y N 1.027 121.276 120.300 -0.085 0.000 2.274 24 Y HA -0.005 4.900 4.550 0.592 0.000 0.290 24 Y C 2.624 178.492 175.900 -0.053 0.000 1.145 24 Y CA 0.671 58.716 58.100 -0.091 0.000 1.203 24 Y CB -1.263 37.123 38.460 -0.123 0.000 0.984 24 Y HN -0.029 nan 8.280 nan 0.000 0.533 25 G N -0.267 108.606 108.800 0.122 0.000 2.418 25 G HA2 -0.202 4.115 3.960 0.595 0.000 0.217 25 G HA3 -0.202 4.115 3.960 0.595 0.000 0.217 25 G C 2.081 176.985 174.900 0.007 0.000 1.158 25 G CA 0.995 46.127 45.100 0.053 0.000 0.771 25 G HN 0.514 nan 8.290 nan 0.000 0.545 26 G N 0.282 109.098 108.800 0.027 0.000 2.404 26 G HA2 -0.140 4.177 3.960 0.595 0.000 0.215 26 G HA3 -0.140 4.177 3.960 0.595 0.000 0.215 26 G C 1.518 176.419 174.900 0.001 0.000 1.174 26 G CA 1.116 46.229 45.100 0.022 0.000 0.780 26 G HN 0.523 nan 8.290 nan 0.000 0.537 27 E N 0.545 120.762 120.200 0.028 0.000 2.058 27 E HA -0.117 4.590 4.350 0.595 0.000 0.194 27 E C 2.753 179.313 176.600 -0.066 0.000 0.997 27 E CA 1.129 57.531 56.400 0.004 0.000 0.801 27 E CB -0.267 29.466 29.700 0.055 0.000 0.746 27 E HN 0.322 nan 8.360 nan 0.000 0.450 28 A N 0.994 123.769 122.820 -0.075 0.000 1.908 28 A HA -0.172 4.505 4.320 0.595 0.000 0.218 28 A C 2.219 179.665 177.584 -0.229 0.000 1.181 28 A CA 1.290 53.243 52.037 -0.138 0.000 0.627 28 A CB -0.657 18.267 19.000 -0.127 0.000 0.818 28 A HN 0.325 nan 8.150 nan 0.000 0.445 29 L N -0.762 120.290 121.223 -0.286 0.000 2.027 29 L HA -0.186 4.511 4.340 0.595 0.000 0.206 29 L C 2.481 178.909 176.870 -0.738 0.000 1.074 29 L CA 1.640 56.092 54.840 -0.646 0.000 0.745 29 L CB -0.589 41.158 42.059 -0.519 0.000 0.898 29 L HN 0.408 nan 8.230 nan 0.000 0.433 30 D N 0.368 120.604 120.400 -0.273 0.000 2.116 30 D HA -0.213 4.784 4.640 0.595 0.000 0.193 30 D C 2.293 178.548 176.300 -0.076 0.000 0.998 30 D CA 1.556 55.521 54.000 -0.058 0.000 0.836 30 D CB 0.075 40.874 40.800 -0.001 0.000 0.951 30 D HN 0.118 nan 8.370 nan 0.000 0.449 31 R N -0.697 119.729 120.500 -0.123 0.000 2.096 31 R HA -0.054 4.643 4.340 0.595 0.000 0.235 31 R C 2.386 178.635 176.300 -0.084 0.000 1.127 31 R CA 1.617 57.654 56.100 -0.105 0.000 0.968 31 R CB -0.455 29.773 30.300 -0.120 0.000 0.861 31 R HN 0.237 nan 8.270 nan 0.000 0.440 32 T N 1.007 115.484 114.554 -0.128 0.000 2.701 32 T HA -0.087 4.619 4.350 0.595 0.000 0.263 32 T C 1.481 176.252 174.700 0.120 0.000 1.040 32 T CA 1.203 63.315 62.100 0.020 0.000 1.147 32 T CB -0.265 68.509 68.868 -0.156 0.000 0.865 32 T HN 0.037 nan 8.240 nan 0.000 0.426 33 F N 1.984 121.964 119.950 0.049 0.000 2.126 33 F HA -0.079 4.823 4.527 0.625 0.000 0.299 33 F C 2.656 178.459 175.800 0.006 0.000 1.096 33 F CA 0.698 58.717 58.000 0.031 0.000 1.255 33 F CB -1.091 37.899 39.000 -0.016 0.000 0.997 33 F HN 0.244 nan 8.300 nan 0.000 0.479 34 Q N -0.895 118.988 119.800 0.138 0.000 2.096 34 Q HA -0.085 4.612 4.340 0.595 0.000 0.197 34 Q C 2.392 178.339 176.000 -0.089 0.000 0.964 34 Q CA 1.495 57.314 55.803 0.026 0.000 0.838 34 Q CB -0.296 28.436 28.738 -0.009 0.000 0.906 34 Q HN 0.259 nan 8.270 nan 0.000 0.444 35 S N -0.093 115.470 115.700 -0.229 0.000 2.414 35 S HA 0.008 4.835 4.470 0.595 0.000 0.227 35 S C 0.040 174.176 174.600 -0.774 0.000 1.022 35 S CA 0.767 58.592 58.200 -0.625 0.000 0.958 35 S CB 0.191 62.803 63.200 -0.980 0.000 0.797 35 S HN 0.189 nan 8.310 nan 0.000 0.493 36 F N 0.229 120.230 119.950 0.085 0.000 2.710 36 F HA 0.399 5.279 4.527 0.588 0.000 0.345 36 F C -2.461 173.419 175.800 0.134 0.000 1.362 36 F CA -2.356 55.700 58.000 0.093 0.000 1.175 36 F CB 0.952 40.002 39.000 0.084 0.000 1.561 36 F HN -0.059 nan 8.300 nan 0.000 0.593 37 P HA -0.108 nan 4.420 nan 0.000 0.223 37 P C 1.485 178.899 177.300 0.190 0.000 1.144 37 P CA 1.424 64.632 63.100 0.180 0.000 0.783 37 P CB 0.090 31.849 31.700 0.099 0.000 0.771 38 T N -1.424 113.252 114.554 0.203 0.000 2.881 38 T HA -0.141 4.566 4.350 0.595 0.000 0.270 38 T C 1.755 176.613 174.700 0.264 0.000 1.068 38 T CA 1.925 64.132 62.100 0.179 0.000 1.131 38 T CB -1.269 67.694 68.868 0.157 0.000 0.871 38 T HN 0.342 nan 8.240 nan 0.000 0.479 39 T N 1.018 115.789 114.554 0.362 0.000 2.929 39 T HA -0.051 4.656 4.350 0.595 0.000 0.271 39 T C 1.742 176.794 174.700 0.586 0.000 1.085 39 T CA 0.735 63.140 62.100 0.509 0.000 1.125 39 T CB -0.362 68.783 68.868 0.462 0.000 0.874 39 T HN 0.376 nan 8.240 nan 0.000 0.494 40 K N 1.317 121.914 120.400 0.327 0.000 2.280 40 K HA -0.078 4.599 4.320 0.595 0.000 0.202 40 K C 2.501 179.150 176.600 0.082 0.000 1.047 40 K CA 1.671 57.946 56.287 -0.021 0.000 0.942 40 K CB -0.506 31.918 32.500 -0.127 0.000 0.739 40 K HN 0.714 nan 8.250 nan 0.000 0.457 41 T N -2.365 112.256 114.554 0.112 0.000 3.118 41 T HA -0.063 4.644 4.350 0.595 0.000 0.260 41 T C 1.437 176.045 174.700 -0.153 0.000 1.139 41 T CA 0.468 62.541 62.100 -0.044 0.000 1.085 41 T CB -0.244 68.558 68.868 -0.109 0.000 0.934 41 T HN 0.158 nan 8.240 nan 0.000 0.518 42 Y N 0.294 120.590 120.300 -0.007 0.000 2.544 42 Y HA 0.374 5.253 4.550 0.549 0.000 0.286 42 Y C 0.359 175.932 175.900 -0.545 0.000 1.141 42 Y CA -0.456 57.490 58.100 -0.258 0.000 1.299 42 Y CB 0.083 38.345 38.460 -0.329 0.000 1.030 42 Y HN 0.248 nan 8.280 nan 0.000 0.543 43 F N 0.385 120.268 119.950 -0.112 0.000 2.627 43 F HA 0.346 5.257 4.527 0.640 0.000 0.329 43 F C -1.847 173.829 175.800 -0.208 0.000 1.378 43 F CA -2.627 55.135 58.000 -0.397 0.000 1.134 43 F CB 0.491 38.966 39.000 -0.875 0.000 1.229 43 F HN -0.113 nan 8.300 nan 0.000 0.537 44 P HA -0.174 nan 4.420 nan 0.000 0.223 44 P C 1.260 178.669 177.300 0.182 0.000 1.151 44 P CA 1.505 64.668 63.100 0.106 0.000 0.787 44 P CB -0.135 31.604 31.700 0.064 0.000 0.788 45 H N -2.647 116.482 119.070 0.098 0.000 2.548 45 H HA 0.131 4.520 4.556 -0.278 0.000 0.268 45 H C 0.171 175.715 175.328 0.361 0.000 0.975 45 H CA -0.359 55.800 56.048 0.185 0.000 1.195 45 H CB -0.937 28.926 29.762 0.168 0.000 1.397 45 H HN 0.008 nan 8.280 nan 0.000 0.572 46 F N 2.527 122.310 119.950 -0.278 0.000 2.394 46 F HA 0.186 5.185 4.527 0.786 0.000 0.340 46 F C 0.591 176.318 175.800 -0.122 0.000 1.105 46 F CA -1.697 56.178 58.000 -0.209 0.000 1.124 46 F CB 0.976 39.834 39.000 -0.237 0.000 1.145 46 F HN -0.002 nan 8.300 nan 0.000 0.505 47 D N 3.430 123.846 120.400 0.026 0.000 2.371 47 D HA 0.114 5.111 4.640 0.595 0.000 0.256 47 D C 0.282 176.579 176.300 -0.006 0.000 1.193 47 D CA 0.401 54.397 54.000 -0.007 0.000 0.881 47 D CB 0.551 41.327 40.800 -0.040 0.000 1.143 47 D HN 0.521 nan 8.370 nan 0.000 0.473 48 L N 2.702 123.909 121.223 -0.025 0.000 2.857 48 L HA 0.118 4.815 4.340 0.595 0.000 0.249 48 L C 0.955 177.815 176.870 -0.016 0.000 1.172 48 L CA -0.348 54.458 54.840 -0.058 0.000 0.980 48 L CB -0.075 41.855 42.059 -0.214 0.000 1.299 48 L HN 0.327 nan 8.230 nan 0.000 0.535 49 S N -0.341 115.354 115.700 -0.009 0.000 2.589 49 S HA 0.276 5.103 4.470 0.595 0.000 0.265 49 S C -2.316 172.292 174.600 0.013 0.000 1.342 49 S CA -1.053 57.148 58.200 0.001 0.000 1.005 49 S CB 0.036 63.233 63.200 -0.005 0.000 0.909 49 S HN -0.086 nan 8.310 nan 0.000 0.555 50 P HA 0.201 nan 4.420 nan 0.000 0.263 50 P C 0.989 178.296 177.300 0.012 0.000 1.175 50 P CA 1.556 64.666 63.100 0.017 0.000 0.761 50 P CB -0.141 31.565 31.700 0.010 0.000 0.794 51 G N 1.999 110.810 108.800 0.017 0.000 2.168 51 G HA2 -0.295 4.022 3.960 0.595 0.000 0.257 51 G HA3 -0.295 4.022 3.960 0.595 0.000 0.257 51 G C 0.470 175.370 174.900 -0.000 0.000 0.997 51 G CA 0.316 45.422 45.100 0.010 0.000 0.708 51 G HN 0.799 nan 8.290 nan 0.000 0.520 52 S N -0.108 115.593 115.700 0.002 0.000 2.626 52 S HA 0.424 5.251 4.470 0.595 0.000 0.303 52 S C 1.909 176.483 174.600 -0.044 0.000 1.256 52 S CA 0.728 58.913 58.200 -0.025 0.000 1.069 52 S CB 0.714 63.901 63.200 -0.022 0.000 0.807 52 S HN 1.685 nan 8.310 nan 0.000 0.500 53 A N 4.706 127.485 122.820 -0.068 0.000 1.969 53 A HA -0.090 4.587 4.320 0.595 0.000 0.218 53 A C 2.159 179.660 177.584 -0.137 0.000 1.169 53 A CA 1.564 53.556 52.037 -0.075 0.000 0.635 53 A CB -0.598 18.363 19.000 -0.065 0.000 0.810 53 A HN 0.937 nan 8.150 nan 0.000 0.445 54 Q N -0.642 119.000 119.800 -0.263 0.000 2.079 54 Q HA -0.093 4.603 4.340 0.595 0.000 0.200 54 Q C 2.119 177.862 176.000 -0.428 0.000 0.974 54 Q CA 1.611 57.073 55.803 -0.568 0.000 0.840 54 Q CB -0.252 27.818 28.738 -1.113 0.000 0.898 54 Q HN 0.482 nan 8.270 nan 0.000 0.430 55 V N 1.258 121.080 119.914 -0.152 0.000 2.343 55 V HA -0.290 4.187 4.120 0.595 0.000 0.247 55 V C 2.258 178.425 176.094 0.122 0.000 1.051 55 V CA 1.946 64.338 62.300 0.153 0.000 1.036 55 V CB -0.548 31.402 31.823 0.212 0.000 0.654 55 V HN 0.344 nan 8.190 nan 0.000 0.451 56 K N 0.461 120.886 120.400 0.042 0.000 2.009 56 K HA -0.215 4.462 4.320 0.595 0.000 0.210 56 K C 2.219 178.844 176.600 0.041 0.000 1.049 56 K CA 1.819 58.126 56.287 0.034 0.000 0.929 56 K CB -0.417 32.089 32.500 0.009 0.000 0.714 56 K HN 0.393 nan 8.250 nan 0.000 0.440 57 A N 0.507 123.342 122.820 0.025 0.000 1.908 57 A HA -0.235 4.442 4.320 0.595 0.000 0.218 57 A C 2.005 179.665 177.584 0.125 0.000 1.181 57 A CA 2.070 54.136 52.037 0.047 0.000 0.627 57 A CB -0.954 18.054 19.000 0.013 0.000 0.818 57 A HN 0.639 nan 8.150 nan 0.000 0.445 58 H N -0.534 118.607 119.070 0.118 0.000 2.389 58 H HA 0.041 4.989 4.556 0.653 0.000 0.299 58 H C 2.161 177.603 175.328 0.191 0.000 1.081 58 H CA 1.595 57.798 56.048 0.258 0.000 1.345 58 H CB -0.538 29.561 29.762 0.563 0.000 1.393 58 H HN 0.340 nan 8.280 nan 0.000 0.520 59 G N 0.293 109.122 108.800 0.048 0.000 2.442 59 G HA2 -0.315 4.002 3.960 0.595 0.000 0.219 59 G HA3 -0.315 4.002 3.960 0.595 0.000 0.219 59 G C 1.736 176.622 174.900 -0.024 0.000 1.141 59 G CA 0.818 45.907 45.100 -0.019 0.000 0.763 59 G HN 0.403 nan 8.290 nan 0.000 0.554 60 K N 0.138 120.538 120.400 0.000 0.000 2.026 60 K HA -0.095 4.582 4.320 0.595 0.000 0.208 60 K C 2.593 179.201 176.600 0.014 0.000 1.048 60 K CA 1.154 57.448 56.287 0.011 0.000 0.929 60 K CB -0.011 32.500 32.500 0.019 0.000 0.713 60 K HN 0.014 nan 8.250 nan 0.000 0.439 61 K N 0.391 120.784 120.400 -0.011 0.000 2.032 61 K HA -0.119 4.558 4.320 0.595 0.000 0.209 61 K C 2.141 178.731 176.600 -0.018 0.000 1.048 61 K CA 1.194 57.483 56.287 0.002 0.000 0.927 61 K CB -0.649 31.873 32.500 0.037 0.000 0.712 61 K HN 0.041 nan 8.250 nan 0.000 0.441 62 V N 1.818 121.649 119.914 -0.137 0.000 2.255 62 V HA -0.287 4.190 4.120 0.595 0.000 0.247 62 V C 2.540 178.683 176.094 0.083 0.000 1.051 62 V CA 2.089 64.363 62.300 -0.044 0.000 1.018 62 V CB -0.976 30.786 31.823 -0.101 0.000 0.641 62 V HN 0.325 nan 8.190 nan 0.000 0.445 63 A N 0.008 122.886 122.820 0.096 0.000 1.892 63 A HA -0.325 4.352 4.320 0.595 0.000 0.218 63 A C 1.993 179.728 177.584 0.252 0.000 1.188 63 A CA 2.413 54.572 52.037 0.204 0.000 0.631 63 A CB -0.776 18.295 19.000 0.118 0.000 0.822 63 A HN 0.565 nan 8.150 nan 0.000 0.447 64 D N -0.292 120.203 120.400 0.159 0.000 2.117 64 D HA -0.012 4.985 4.640 0.595 0.000 0.197 64 D C 2.247 178.642 176.300 0.158 0.000 0.987 64 D CA 1.499 55.590 54.000 0.152 0.000 0.829 64 D CB -0.464 40.398 40.800 0.104 0.000 0.961 64 D HN 0.438 nan 8.370 nan 0.000 0.460 65 A N 0.505 123.408 122.820 0.140 0.000 1.902 65 A HA -0.108 4.569 4.320 0.595 0.000 0.217 65 A C 2.357 180.024 177.584 0.137 0.000 1.181 65 A CA 0.892 53.003 52.037 0.124 0.000 0.623 65 A CB -0.713 18.350 19.000 0.105 0.000 0.818 65 A HN 0.212 nan 8.150 nan 0.000 0.443 66 L N -0.982 120.358 121.223 0.195 0.000 2.093 66 L HA -0.129 4.568 4.340 0.595 0.000 0.208 66 L C 2.751 179.670 176.870 0.082 0.000 1.085 66 L CA 1.608 56.576 54.840 0.214 0.000 0.755 66 L CB -0.854 41.463 42.059 0.430 0.000 0.904 66 L HN 0.316 nan 8.230 nan 0.000 0.435 67 T N -1.068 113.627 114.554 0.235 0.000 2.708 67 T HA -0.174 4.533 4.350 0.595 0.000 0.266 67 T C 1.924 176.652 174.700 0.047 0.000 1.037 67 T CA 1.912 64.125 62.100 0.189 0.000 1.146 67 T CB -0.254 68.846 68.868 0.387 0.000 0.865 67 T HN 0.329 nan 8.240 nan 0.000 0.435 68 T N 2.121 116.742 114.554 0.111 0.000 2.665 68 T HA -0.147 4.560 4.350 0.595 0.000 0.268 68 T C 2.335 177.123 174.700 0.148 0.000 1.035 68 T CA 1.372 63.559 62.100 0.145 0.000 1.151 68 T CB -0.607 68.354 68.868 0.156 0.000 0.862 68 T HN 0.447 nan 8.240 nan 0.000 0.438 69 A N 0.830 123.718 122.820 0.114 0.000 1.902 69 A HA -0.057 4.620 4.320 0.595 0.000 0.217 69 A C 2.604 180.218 177.584 0.051 0.000 1.181 69 A CA 1.450 53.577 52.037 0.150 0.000 0.623 69 A CB -1.029 18.099 19.000 0.213 0.000 0.818 69 A HN 0.365 nan 8.150 nan 0.000 0.443 70 V N -0.164 119.648 119.914 -0.171 0.000 2.392 70 V HA -0.252 4.225 4.120 0.595 0.000 0.249 70 V C 2.916 178.832 176.094 -0.298 0.000 1.059 70 V CA 1.880 63.897 62.300 -0.472 0.000 1.051 70 V CB -1.081 30.236 31.823 -0.843 0.000 0.658 70 V HN 0.611 nan 8.190 nan 0.000 0.455 71 A N -1.878 120.795 122.820 -0.246 0.000 2.168 71 A HA -0.102 4.575 4.320 0.595 0.000 0.215 71 A C 1.279 178.473 177.584 -0.650 0.000 1.152 71 A CA 0.977 52.770 52.037 -0.408 0.000 0.716 71 A CB -0.336 18.404 19.000 -0.432 0.000 0.794 71 A HN 0.705 nan 8.150 nan 0.000 0.465 72 H N -0.999 118.044 119.070 -0.045 0.000 2.779 72 H HA 0.265 5.178 4.556 0.594 0.000 0.230 72 H C 0.682 176.000 175.328 -0.017 0.000 1.365 72 H CA -0.358 55.676 56.048 -0.023 0.000 1.086 72 H CB -0.037 29.721 29.762 -0.008 0.000 2.038 72 H HN 0.292 nan 8.280 nan 0.000 0.558 73 L N -0.126 121.101 121.223 0.008 0.000 2.191 73 L HA -0.132 4.565 4.340 0.595 0.000 0.212 73 L C 1.072 177.957 176.870 0.025 0.000 1.103 73 L CA 1.228 56.072 54.840 0.007 0.000 0.769 73 L CB 0.085 42.097 42.059 -0.079 0.000 0.908 73 L HN 0.140 nan 8.230 nan 0.000 0.438 74 D N -0.873 119.542 120.400 0.025 0.000 2.328 74 D HA -0.010 4.986 4.640 0.595 0.000 0.226 74 D C 0.101 176.421 176.300 0.034 0.000 1.066 74 D CA 0.618 54.632 54.000 0.023 0.000 0.861 74 D CB 0.257 41.066 40.800 0.015 0.000 0.912 74 D HN 0.178 nan 8.370 nan 0.000 0.521 75 D N -0.064 120.368 120.400 0.054 0.000 3.602 75 D HA 0.075 5.072 4.640 0.595 0.000 0.275 75 D C 1.281 177.601 176.300 0.034 0.000 1.348 75 D CA -0.177 53.844 54.000 0.034 0.000 0.768 75 D CB -0.157 40.656 40.800 0.023 0.000 1.373 75 D HN -0.118 nan 8.370 nan 0.000 0.683 76 L N 0.360 121.604 121.223 0.034 0.000 2.042 76 L HA -0.012 4.685 4.340 0.595 0.000 0.210 76 L C -0.611 176.250 176.870 -0.015 0.000 1.076 76 L CA 1.262 56.114 54.840 0.021 0.000 0.749 76 L CB -1.373 40.693 42.059 0.012 0.000 0.893 76 L HN 0.218 nan 8.230 nan 0.000 0.432 77 P HA -0.173 nan 4.420 nan 0.000 0.215 77 P C 1.585 178.863 177.300 -0.037 0.000 1.157 77 P CA 1.921 64.998 63.100 -0.038 0.000 0.874 77 P CB -0.179 31.501 31.700 -0.033 0.000 0.790 78 G N -0.271 108.508 108.800 -0.035 0.000 2.394 78 G HA2 -0.186 4.130 3.960 0.595 0.000 0.214 78 G HA3 -0.186 4.130 3.960 0.595 0.000 0.214 78 G C 1.665 176.524 174.900 -0.067 0.000 1.176 78 G CA 0.835 45.905 45.100 -0.049 0.000 0.786 78 G HN 0.310 nan 8.290 nan 0.000 0.533 79 A N 0.196 122.972 122.820 -0.074 0.000 1.978 79 A HA 0.141 4.818 4.320 0.595 0.000 0.220 79 A C 2.061 179.629 177.584 -0.027 0.000 1.170 79 A CA 1.120 53.112 52.037 -0.075 0.000 0.636 79 A CB -0.233 18.763 19.000 -0.006 0.000 0.810 79 A HN 0.371 nan 8.150 nan 0.000 0.448 80 L N -1.338 119.871 121.223 -0.023 0.000 2.959 80 L HA 0.155 4.852 4.340 0.595 0.000 0.259 80 L C 2.058 178.914 176.870 -0.023 0.000 1.185 80 L CA 0.353 55.183 54.840 -0.017 0.000 0.998 80 L CB 0.274 42.310 42.059 -0.038 0.000 1.337 80 L HN 0.368 nan 8.230 nan 0.000 0.555 81 S N 1.117 116.802 115.700 -0.025 0.000 2.353 81 S HA -0.237 4.590 4.470 0.595 0.000 0.222 81 S C 2.253 176.851 174.600 -0.004 0.000 1.035 81 S CA 1.853 60.039 58.200 -0.024 0.000 1.025 81 S CB 0.087 63.276 63.200 -0.019 0.000 0.902 81 S HN 0.504 nan 8.310 nan 0.000 0.440 82 A N 1.383 124.213 122.820 0.016 0.000 1.892 82 A HA -0.075 4.601 4.320 0.595 0.000 0.218 82 A C 2.230 179.850 177.584 0.061 0.000 1.188 82 A CA 1.815 53.876 52.037 0.040 0.000 0.631 82 A CB -0.957 18.070 19.000 0.045 0.000 0.822 82 A HN 0.598 nan 8.150 nan 0.000 0.447 83 L N -0.302 120.968 121.223 0.078 0.000 2.201 83 L HA -0.132 4.565 4.340 0.595 0.000 0.212 83 L C 2.769 179.742 176.870 0.172 0.000 1.105 83 L CA 1.136 56.078 54.840 0.171 0.000 0.775 83 L CB -0.373 41.786 42.059 0.168 0.000 0.913 83 L HN 0.342 nan 8.230 nan 0.000 0.440 84 S N -0.113 115.588 115.700 0.001 0.000 2.368 84 S HA -0.200 4.627 4.470 0.595 0.000 0.225 84 S C 1.482 175.968 174.600 -0.191 0.000 1.030 84 S CA 1.573 59.697 58.200 -0.126 0.000 0.999 84 S CB -0.286 62.803 63.200 -0.185 0.000 0.844 84 S HN 0.435 nan 8.310 nan 0.000 0.459 85 D N 1.079 121.409 120.400 -0.117 0.000 2.097 85 D HA -0.031 4.966 4.640 0.595 0.000 0.195 85 D C 1.875 178.157 176.300 -0.029 0.000 0.989 85 D CA 0.436 54.376 54.000 -0.100 0.000 0.827 85 D CB -0.425 40.459 40.800 0.139 0.000 0.966 85 D HN 0.135 nan 8.370 nan 0.000 0.456 86 L N 0.260 121.499 121.223 0.026 0.000 1.989 86 L HA -0.210 4.487 4.340 0.595 0.000 0.211 86 L C 1.880 178.694 176.870 -0.093 0.000 1.071 86 L CA 2.029 56.858 54.840 -0.019 0.000 0.749 86 L CB -0.660 41.375 42.059 -0.039 0.000 0.890 86 L HN 0.127 nan 8.230 nan 0.000 0.431 87 H N -1.160 117.895 119.070 -0.024 0.000 2.395 87 H HA 0.090 5.008 4.556 0.602 0.000 0.299 87 H C 2.037 177.345 175.328 -0.034 0.000 1.070 87 H CA 1.410 57.478 56.048 0.033 0.000 1.356 87 H CB -0.280 29.591 29.762 0.182 0.000 1.401 87 H HN 0.494 nan 8.280 nan 0.000 0.524 88 A N -0.029 122.663 122.820 -0.213 0.000 1.861 88 A HA -0.082 4.595 4.320 0.595 0.000 0.212 88 A C 1.632 179.144 177.584 -0.119 0.000 1.199 88 A CA 1.013 52.744 52.037 -0.510 0.000 0.613 88 A CB -0.586 17.691 19.000 -1.204 0.000 0.846 88 A HN 0.315 nan 8.150 nan 0.000 0.446 89 Y N -0.110 120.162 120.300 -0.046 0.000 2.243 89 Y HA 0.037 4.942 4.550 0.592 0.000 0.293 89 Y C 2.378 178.284 175.900 0.009 0.000 1.124 89 Y CA 1.319 59.415 58.100 -0.005 0.000 1.159 89 Y CB -0.384 38.063 38.460 -0.022 0.000 1.008 89 Y HN 0.361 nan 8.280 nan 0.000 0.527 90 K N -0.019 120.466 120.400 0.141 0.000 2.141 90 K HA 0.066 4.743 4.320 0.595 0.000 0.202 90 K C 1.634 178.255 176.600 0.036 0.000 1.045 90 K CA 0.641 56.965 56.287 0.062 0.000 0.971 90 K CB -0.138 32.369 32.500 0.011 0.000 0.795 90 K HN 0.208 nan 8.250 nan 0.000 0.459 91 L N 0.315 121.549 121.223 0.018 0.000 2.375 91 L HA 0.172 4.869 4.340 0.595 0.000 0.215 91 L C 0.158 177.131 176.870 0.172 0.000 1.108 91 L CA -0.012 54.847 54.840 0.031 0.000 0.830 91 L CB -0.005 42.002 42.059 -0.086 0.000 0.959 91 L HN 0.119 nan 8.230 nan 0.000 0.457 92 R N -0.202 120.428 120.500 0.217 0.000 3.322 92 R HA -0.135 4.562 4.340 0.595 0.000 0.253 92 R C -0.617 175.931 176.300 0.413 0.000 0.987 92 R CA 0.150 56.449 56.100 0.331 0.000 0.666 92 R CB -2.513 27.926 30.300 0.231 0.000 1.072 92 R HN 0.022 nan 8.270 nan 0.000 0.447 93 V N 1.128 121.289 119.914 0.411 0.000 2.485 93 V HA -0.016 4.461 4.120 0.595 0.000 0.287 93 V C 1.117 177.424 176.094 0.354 0.000 1.022 93 V CA -0.153 62.298 62.300 0.252 0.000 1.067 93 V CB 0.902 32.740 31.823 0.025 0.000 0.967 93 V HN 0.269 nan 8.190 nan 0.000 0.479 94 D N 7.588 128.143 120.400 0.258 0.000 2.472 94 D HA 0.036 5.033 4.640 0.595 0.000 0.248 94 D C -1.361 175.057 176.300 0.196 0.000 1.174 94 D CA -1.475 52.618 54.000 0.156 0.000 0.883 94 D CB 1.739 42.639 40.800 0.168 0.000 1.149 94 D HN 0.250 nan 8.370 nan 0.000 0.488 95 P HA -0.221 nan 4.420 nan 0.000 0.218 95 P C 1.564 178.995 177.300 0.218 0.000 1.150 95 P CA 1.368 64.623 63.100 0.257 0.000 0.841 95 P CB -0.020 31.719 31.700 0.065 0.000 0.784 96 V N -2.511 117.461 119.914 0.096 0.000 2.469 96 V HA -0.280 4.197 4.120 0.595 0.000 0.251 96 V C 1.647 177.736 176.094 -0.007 0.000 1.064 96 V CA 2.257 64.576 62.300 0.031 0.000 1.066 96 V CB -1.946 29.875 31.823 -0.002 0.000 0.667 96 V HN 0.071 nan 8.190 nan 0.000 0.461 97 N N 0.281 118.968 118.700 -0.022 0.000 2.331 97 N HA 0.033 5.130 4.740 0.595 0.000 0.180 97 N C 1.502 176.860 175.510 -0.254 0.000 1.019 97 N CA 1.526 54.471 53.050 -0.175 0.000 0.881 97 N CB -0.389 37.910 38.487 -0.312 0.000 0.972 97 N HN 0.546 nan 8.380 nan 0.000 0.435 98 F N 1.562 121.463 119.950 -0.082 0.000 2.171 98 F HA -0.073 4.819 4.527 0.608 0.000 0.300 98 F C 2.039 177.793 175.800 -0.076 0.000 1.090 98 F CA 0.993 58.944 58.000 -0.081 0.000 1.293 98 F CB -0.119 38.840 39.000 -0.068 0.000 1.013 98 F HN -0.034 nan 8.300 nan 0.000 0.486 99 K N 0.306 120.757 120.400 0.086 0.000 2.097 99 K HA -0.098 4.579 4.320 0.595 0.000 0.205 99 K C 2.001 178.570 176.600 -0.052 0.000 1.050 99 K CA 1.240 57.542 56.287 0.025 0.000 0.938 99 K CB -0.469 32.026 32.500 -0.007 0.000 0.718 99 K HN 0.304 nan 8.250 nan 0.000 0.442 100 L N 0.721 121.829 121.223 -0.191 0.000 2.017 100 L HA -0.185 4.512 4.340 0.595 0.000 0.208 100 L C 2.500 179.324 176.870 -0.076 0.000 1.073 100 L CA 0.676 55.308 54.840 -0.347 0.000 0.745 100 L CB -0.581 41.116 42.059 -0.603 0.000 0.894 100 L HN 0.133 nan 8.230 nan 0.000 0.432 101 L N -0.550 120.607 121.223 -0.110 0.000 2.093 101 L HA -0.131 4.566 4.340 0.595 0.000 0.208 101 L C 2.560 179.338 176.870 -0.153 0.000 1.085 101 L CA 1.669 56.432 54.840 -0.128 0.000 0.755 101 L CB -0.500 41.447 42.059 -0.187 0.000 0.904 101 L HN 0.073 nan 8.230 nan 0.000 0.435 102 S N -1.245 114.393 115.700 -0.103 0.000 2.356 102 S HA -0.262 4.565 4.470 0.595 0.000 0.223 102 S C 1.926 176.511 174.600 -0.026 0.000 1.032 102 S CA 1.382 59.498 58.200 -0.140 0.000 1.005 102 S CB -0.614 62.635 63.200 0.081 0.000 0.867 102 S HN 0.778 nan 8.310 nan 0.000 0.449 103 H N 0.715 119.788 119.070 0.005 0.000 2.319 103 H HA -0.112 4.800 4.556 0.593 0.000 0.297 103 H C 2.087 177.436 175.328 0.036 0.000 1.097 103 H CA 1.928 58.019 56.048 0.072 0.000 1.285 103 H CB -0.804 29.014 29.762 0.093 0.000 1.368 103 H HN 0.376 nan 8.280 nan 0.000 0.495 104 C N 0.020 119.231 119.300 -0.148 0.000 2.435 104 C HA -0.006 4.810 4.460 0.595 0.000 0.279 104 C C 2.965 177.812 174.990 -0.238 0.000 1.321 104 C CA 0.637 59.527 59.018 -0.213 0.000 1.752 104 C CB -1.119 26.576 27.740 -0.075 0.000 1.959 104 C HN 0.551 nan 8.230 nan 0.000 0.500 105 L N 0.175 121.232 121.223 -0.277 0.000 2.017 105 L HA -0.171 4.526 4.340 0.595 0.000 0.208 105 L C 2.576 179.381 176.870 -0.110 0.000 1.073 105 L CA 1.445 56.101 54.840 -0.306 0.000 0.745 105 L CB -0.595 40.958 42.059 -0.845 0.000 0.894 105 L HN 0.354 nan 8.230 nan 0.000 0.432 106 L N -1.017 120.194 121.223 -0.019 0.000 2.012 106 L HA -0.236 4.461 4.340 0.595 0.000 0.210 106 L C 2.561 179.263 176.870 -0.281 0.000 1.073 106 L CA 1.111 56.012 54.840 0.102 0.000 0.748 106 L CB -0.593 41.598 42.059 0.221 0.000 0.891 106 L HN 0.064 nan 8.230 nan 0.000 0.431 107 V N -0.472 119.225 119.914 -0.361 0.000 2.287 107 V HA -0.338 4.139 4.120 0.595 0.000 0.248 107 V C 2.564 178.423 176.094 -0.391 0.000 1.053 107 V CA 2.484 64.532 62.300 -0.420 0.000 1.027 107 V CB -0.865 30.708 31.823 -0.416 0.000 0.646 107 V HN 0.509 nan 8.190 nan 0.000 0.447 108 T N 0.397 114.771 114.554 -0.301 0.000 2.684 108 T HA -0.176 4.531 4.350 0.595 0.000 0.267 108 T C 1.870 176.376 174.700 -0.324 0.000 1.036 108 T CA 1.731 63.667 62.100 -0.273 0.000 1.148 108 T CB -0.336 68.417 68.868 -0.192 0.000 0.863 108 T HN 0.308 nan 8.240 nan 0.000 0.436 109 L N 0.641 121.710 121.223 -0.256 0.000 2.046 109 L HA -0.083 4.614 4.340 0.595 0.000 0.208 109 L C 3.056 179.716 176.870 -0.351 0.000 1.077 109 L CA 1.229 55.967 54.840 -0.169 0.000 0.747 109 L CB -0.694 41.428 42.059 0.105 0.000 0.896 109 L HN 0.253 nan 8.230 nan 0.000 0.432 110 A N -0.997 121.354 122.820 -0.783 0.000 1.972 110 A HA -0.214 4.463 4.320 0.595 0.000 0.219 110 A C 2.372 179.658 177.584 -0.496 0.000 1.169 110 A CA 1.694 53.151 52.037 -0.967 0.000 0.635 110 A CB -1.064 17.140 19.000 -1.326 0.000 0.810 110 A HN 0.539 nan 8.150 nan 0.000 0.446 111 C N -1.560 117.445 119.300 -0.493 0.000 2.435 111 C HA -0.037 4.780 4.460 0.595 0.000 0.279 111 C C 2.423 177.034 174.990 -0.632 0.000 1.321 111 C CA 0.977 59.680 59.018 -0.525 0.000 1.752 111 C CB -1.297 26.079 27.740 -0.607 0.000 1.959 111 C HN 0.659 nan 8.230 nan 0.000 0.500 112 H N -2.121 116.652 119.070 -0.495 0.000 2.639 112 H HA 0.139 5.051 4.556 0.594 0.000 0.267 112 H C 0.205 175.044 175.328 -0.816 0.000 0.958 112 H CA 0.804 56.442 56.048 -0.683 0.000 1.221 112 H CB 0.181 29.355 29.762 -0.980 0.000 1.446 112 H HN 0.554 nan 8.280 nan 0.000 0.512 113 H N 0.781 119.814 119.070 -0.062 0.000 2.379 113 H HA 0.139 5.051 4.556 0.594 0.000 0.229 113 H C -1.839 173.513 175.328 0.039 0.000 1.423 113 H CA -1.543 54.513 56.048 0.013 0.000 1.375 113 H CB 1.429 31.230 29.762 0.064 0.000 1.592 113 H HN 0.223 nan 8.280 nan 0.000 0.507 114 P HA -0.160 nan 4.420 nan 0.000 0.216 114 P C 1.470 178.856 177.300 0.143 0.000 1.153 114 P CA 1.300 64.447 63.100 0.079 0.000 0.858 114 P CB 0.206 31.913 31.700 0.011 0.000 0.789 115 T N 0.360 114.987 114.554 0.121 0.000 2.746 115 T HA -0.136 4.570 4.350 0.595 0.000 0.267 115 T C 1.640 176.417 174.700 0.128 0.000 1.039 115 T CA 1.687 63.852 62.100 0.109 0.000 1.142 115 T CB -0.571 68.351 68.868 0.091 0.000 0.866 115 T HN 0.202 nan 8.240 nan 0.000 0.444 116 E N 0.388 120.690 120.200 0.170 0.000 2.285 116 E HA 0.114 4.821 4.350 0.595 0.000 0.194 116 E C 0.667 177.380 176.600 0.188 0.000 0.997 116 E CA 0.137 56.628 56.400 0.152 0.000 0.845 116 E CB -0.263 29.518 29.700 0.135 0.000 0.782 116 E HN 0.415 nan 8.360 nan 0.000 0.491 117 F N 2.450 122.443 119.950 0.072 0.000 2.705 117 F HA 0.077 4.961 4.527 0.595 0.000 0.355 117 F C 0.388 176.234 175.800 0.077 0.000 1.172 117 F CA -0.394 57.645 58.000 0.065 0.000 1.332 117 F CB -0.751 38.269 39.000 0.034 0.000 1.621 117 F HN -0.195 nan 8.300 nan 0.000 0.605 118 T N -0.273 114.257 114.554 -0.040 0.000 2.813 118 T HA 0.183 4.890 4.350 0.595 0.000 0.297 118 T C -1.460 173.153 174.700 -0.145 0.000 1.036 118 T CA -1.470 60.602 62.100 -0.047 0.000 1.044 118 T CB 1.077 69.931 68.868 -0.023 0.000 0.993 118 T HN 0.059 nan 8.240 nan 0.000 0.535 119 P HA -0.105 nan 4.420 nan 0.000 0.215 119 P C 1.719 178.948 177.300 -0.119 0.000 1.157 119 P CA 1.758 64.803 63.100 -0.091 0.000 0.874 119 P CB -0.357 31.311 31.700 -0.054 0.000 0.790 120 A N -0.854 121.913 122.820 -0.088 0.000 1.902 120 A HA -0.153 4.524 4.320 0.595 0.000 0.217 120 A C 2.332 179.867 177.584 -0.083 0.000 1.181 120 A CA 1.834 53.826 52.037 -0.075 0.000 0.623 120 A CB -1.641 17.328 19.000 -0.051 0.000 0.818 120 A HN 0.056 nan 8.150 nan 0.000 0.443 121 V N -0.698 119.153 119.914 -0.105 0.000 2.453 121 V HA -0.246 4.231 4.120 0.595 0.000 0.247 121 V C 2.341 178.349 176.094 -0.143 0.000 1.048 121 V CA 2.089 64.330 62.300 -0.099 0.000 1.049 121 V CB -1.045 30.736 31.823 -0.070 0.000 0.672 121 V HN 0.852 nan 8.190 nan 0.000 0.457 122 H N 0.516 119.279 119.070 -0.512 0.000 2.289 122 H HA -0.235 4.678 4.556 0.595 0.000 0.296 122 H C 2.280 177.504 175.328 -0.173 0.000 1.091 122 H CA 1.698 57.389 56.048 -0.595 0.000 1.274 122 H CB 0.043 29.344 29.762 -0.768 0.000 1.364 122 H HN 0.406 nan 8.280 nan 0.000 0.490 123 A N 0.072 122.869 122.820 -0.038 0.000 1.883 123 A HA -0.206 4.471 4.320 0.595 0.000 0.217 123 A C 2.603 180.191 177.584 0.008 0.000 1.186 123 A CA 1.990 54.000 52.037 -0.045 0.000 0.624 123 A CB -0.875 18.073 19.000 -0.086 0.000 0.822 123 A HN 0.520 nan 8.150 nan 0.000 0.444 124 S N -0.240 115.453 115.700 -0.013 0.000 2.356 124 S HA -0.077 4.749 4.470 0.595 0.000 0.223 124 S C 1.853 176.449 174.600 -0.008 0.000 1.032 124 S CA 1.423 59.612 58.200 -0.018 0.000 1.005 124 S CB -0.462 62.712 63.200 -0.044 0.000 0.867 124 S HN 0.500 nan 8.310 nan 0.000 0.449 125 L N 1.206 122.429 121.223 -0.000 0.000 2.046 125 L HA -0.182 4.515 4.340 0.595 0.000 0.208 125 L C 2.440 179.255 176.870 -0.092 0.000 1.077 125 L CA 1.639 56.436 54.840 -0.072 0.000 0.747 125 L CB -0.684 41.439 42.059 0.108 0.000 0.896 125 L HN 0.307 nan 8.230 nan 0.000 0.432 126 D N 0.307 120.805 120.400 0.163 0.000 2.106 126 D HA -0.238 4.759 4.640 0.595 0.000 0.191 126 D C 2.129 178.509 176.300 0.133 0.000 0.997 126 D CA 1.673 55.818 54.000 0.241 0.000 0.834 126 D CB 0.106 41.058 40.800 0.253 0.000 0.956 126 D HN 0.114 nan 8.370 nan 0.000 0.448 127 K N -1.013 119.432 120.400 0.075 0.000 2.057 127 K HA -0.131 4.546 4.320 0.595 0.000 0.207 127 K C 2.082 178.715 176.600 0.056 0.000 1.049 127 K CA 1.008 57.326 56.287 0.053 0.000 0.931 127 K CB -0.395 32.125 32.500 0.033 0.000 0.714 127 K HN 0.188 nan 8.250 nan 0.000 0.440 128 F N 1.338 121.188 119.950 -0.166 0.000 2.046 128 F HA -0.232 4.653 4.527 0.598 0.000 0.297 128 F C 1.773 177.494 175.800 -0.133 0.000 1.123 128 F CA 1.489 59.343 58.000 -0.243 0.000 1.199 128 F CB -0.506 38.221 39.000 -0.454 0.000 0.972 128 F HN -0.114 nan 8.300 nan 0.000 0.474 129 F N 0.532 120.382 119.950 -0.166 0.000 2.216 129 F HA -0.120 4.767 4.527 0.600 0.000 0.300 129 F C 2.609 178.309 175.800 -0.166 0.000 1.085 129 F CA 1.607 59.446 58.000 -0.267 0.000 1.326 129 F CB -1.788 37.193 39.000 -0.030 0.000 1.027 129 F HN -0.054 nan 8.300 nan 0.000 0.497 130 T N -0.287 114.323 114.554 0.094 0.000 2.857 130 T HA -0.068 4.639 4.350 0.595 0.000 0.266 130 T C 2.319 176.997 174.700 -0.036 0.000 1.048 130 T CA 1.155 63.280 62.100 0.042 0.000 1.139 130 T CB -0.497 68.406 68.868 0.057 0.000 0.874 130 T HN 0.260 nan 8.240 nan 0.000 0.455 131 A N 1.019 123.803 122.820 -0.061 0.000 1.898 131 A HA 0.002 4.679 4.320 0.595 0.000 0.216 131 A C 2.551 180.055 177.584 -0.135 0.000 1.181 131 A CA 1.065 53.056 52.037 -0.075 0.000 0.620 131 A CB -0.939 18.047 19.000 -0.025 0.000 0.819 131 A HN 0.337 nan 8.150 nan 0.000 0.442 132 V N 0.069 119.849 119.914 -0.224 0.000 2.295 132 V HA -0.241 4.236 4.120 0.595 0.000 0.246 132 V C 2.803 178.771 176.094 -0.211 0.000 1.049 132 V CA 2.390 64.549 62.300 -0.235 0.000 1.024 132 V CB -0.890 30.727 31.823 -0.343 0.000 0.648 132 V HN 0.562 nan 8.190 nan 0.000 0.447 133 S N -0.278 115.318 115.700 -0.175 0.000 2.370 133 S HA -0.226 4.601 4.470 0.595 0.000 0.226 133 S C 2.075 176.435 174.600 -0.400 0.000 1.033 133 S CA 2.011 60.031 58.200 -0.301 0.000 1.011 133 S CB -0.504 62.648 63.200 -0.079 0.000 0.852 133 S HN 0.700 nan 8.310 nan 0.000 0.457 134 T N 2.062 116.481 114.554 -0.225 0.000 2.684 134 T HA -0.075 4.632 4.350 0.595 0.000 0.267 134 T C 1.927 176.500 174.700 -0.212 0.000 1.036 134 T CA 1.355 63.345 62.100 -0.183 0.000 1.148 134 T CB -0.453 68.352 68.868 -0.105 0.000 0.863 134 T HN 0.197 nan 8.240 nan 0.000 0.436 135 V N 1.340 121.133 119.914 -0.202 0.000 2.427 135 V HA -0.044 4.433 4.120 0.595 0.000 0.248 135 V C 2.405 178.341 176.094 -0.263 0.000 1.051 135 V CA 1.282 63.470 62.300 -0.187 0.000 1.048 135 V CB -0.582 31.159 31.823 -0.136 0.000 0.666 135 V HN 0.451 nan 8.190 nan 0.000 0.456 136 L N 0.624 121.626 121.223 -0.368 0.000 2.362 136 L HA -0.081 4.616 4.340 0.595 0.000 0.219 136 L C 2.170 178.694 176.870 -0.576 0.000 1.134 136 L CA 1.737 56.296 54.840 -0.467 0.000 0.807 136 L CB -0.607 41.109 42.059 -0.571 0.000 0.927 136 L HN 0.583 nan 8.230 nan 0.000 0.447 137 T N -5.556 108.656 114.554 -0.570 0.000 3.092 137 T HA 0.033 4.740 4.350 0.595 0.000 0.258 137 T C 1.698 176.230 174.700 -0.280 0.000 1.031 137 T CA 0.374 62.242 62.100 -0.388 0.000 0.925 137 T CB 0.172 68.922 68.868 -0.196 0.000 1.036 137 T HN 0.278 nan 8.240 nan 0.000 0.544 138 S N 1.837 117.366 115.700 -0.286 0.000 2.447 138 S HA -0.021 4.806 4.470 0.595 0.000 0.233 138 S C 1.708 176.180 174.600 -0.213 0.000 1.006 138 S CA 0.118 58.203 58.200 -0.191 0.000 0.957 138 S CB -0.380 62.728 63.200 -0.154 0.000 0.773 138 S HN 0.293 nan 8.310 nan 0.000 0.507 139 K N 0.459 120.614 120.400 -0.408 0.000 2.525 139 K HA 0.129 4.806 4.320 0.595 0.000 0.192 139 K C 0.458 176.878 176.600 -0.300 0.000 1.029 139 K CA 0.365 56.388 56.287 -0.440 0.000 1.029 139 K CB -0.413 31.532 32.500 -0.925 0.000 0.814 139 K HN 0.554 nan 8.250 nan 0.000 0.503 140 Y N 1.178 121.415 120.300 -0.106 0.000 2.517 140 Y HA 0.041 4.944 4.550 0.588 0.000 0.281 140 Y C 1.233 177.122 175.900 -0.019 0.000 1.125 140 Y CA -0.085 57.991 58.100 -0.039 0.000 1.283 140 Y CB 0.087 38.521 38.460 -0.043 0.000 1.042 140 Y HN 0.061 nan 8.280 nan 0.000 0.547 141 R N 0.000 120.555 120.500 0.092 0.000 2.786 141 R HA 0.000 4.697 4.340 0.595 0.000 0.208 141 R CA 0.000 56.133 56.100 0.055 0.000 0.921 141 R CB 0.000 30.320 30.300 0.033 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535