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 2xbs_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFGRCELAA AMKRHGLDNY RGYSLGNWVC AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP GSRNLCNIPc SALLSSDITA SVNCAKKIVS DATA SEQUENCE DGNGMNAWVA WRNRCKGTDV QAWIRGCR 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.610 176.600 0.017 0.000 0.988 1 K CA 0.000 56.256 56.287 -0.051 0.000 0.838 1 K CB 0.000 32.400 32.500 -0.167 0.000 1.064 2 V N 1.463 121.377 119.914 0.000 0.000 2.333 2 V HA 0.579 4.697 4.120 -0.004 0.000 0.274 2 V C -0.395 175.733 176.094 0.056 0.000 1.028 2 V CA -0.544 61.816 62.300 0.101 0.000 0.851 2 V CB -0.030 31.854 31.823 0.103 0.000 1.000 2 V HN 0.525 nan 8.190 nan 0.000 0.456 3 F N 3.407 123.387 119.950 0.050 0.000 2.389 3 F HA 0.686 5.209 4.527 -0.007 0.000 0.337 3 F C 1.474 177.232 175.800 -0.071 0.000 1.112 3 F CA 0.874 58.844 58.000 -0.050 0.000 1.192 3 F CB 1.182 40.082 39.000 -0.166 0.000 1.185 3 F HN 0.785 nan 8.300 nan 0.000 0.552 4 G N 1.884 110.735 108.800 0.085 0.000 2.539 4 G HA2 0.212 4.170 3.960 -0.004 0.000 0.258 4 G HA3 0.212 4.170 3.960 -0.004 0.000 0.258 4 G C 0.800 175.586 174.900 -0.191 0.000 1.202 4 G CA -0.559 44.553 45.100 0.020 0.000 0.851 4 G HN 0.794 nan 8.290 nan 0.000 0.556 5 R N 0.030 120.413 120.500 -0.195 0.000 2.115 5 R HA -0.193 4.144 4.340 -0.004 0.000 0.239 5 R C 2.388 178.596 176.300 -0.153 0.000 1.133 5 R CA 2.645 58.595 56.100 -0.249 0.000 0.935 5 R CB -0.832 29.546 30.300 0.130 0.000 0.853 5 R HN 0.535 nan 8.270 nan 0.000 0.433 6 C N 0.349 119.627 119.300 -0.037 0.000 2.440 6 C HA -0.008 4.450 4.460 -0.004 0.000 0.278 6 C C 2.543 177.528 174.990 -0.008 0.000 1.295 6 C CA 0.719 59.732 59.018 -0.008 0.000 1.738 6 C CB -0.858 26.891 27.740 0.014 0.000 1.987 6 C HN 0.668 nan 8.230 nan 0.000 0.492 7 E N 0.676 120.885 120.200 0.015 0.000 2.077 7 E HA -0.227 4.121 4.350 -0.004 0.000 0.193 7 E C 2.046 178.716 176.600 0.117 0.000 0.989 7 E CA 1.056 57.517 56.400 0.101 0.000 0.800 7 E CB -0.152 29.640 29.700 0.154 0.000 0.746 7 E HN 0.508 nan 8.360 nan 0.000 0.452 8 L N 0.725 121.923 121.223 -0.042 0.000 2.093 8 L HA -0.010 4.327 4.340 -0.004 0.000 0.208 8 L C 2.229 178.934 176.870 -0.275 0.000 1.085 8 L CA 1.953 56.541 54.840 -0.421 0.000 0.755 8 L CB -0.629 41.016 42.059 -0.691 0.000 0.904 8 L HN 0.152 nan 8.230 nan 0.000 0.435 9 A N -0.342 122.382 122.820 -0.160 0.000 1.908 9 A HA -0.157 4.161 4.320 -0.004 0.000 0.218 9 A C 2.455 180.011 177.584 -0.048 0.000 1.181 9 A CA 1.950 53.945 52.037 -0.070 0.000 0.627 9 A CB -1.173 17.823 19.000 -0.007 0.000 0.818 9 A HN 0.559 nan 8.150 nan 0.000 0.445 10 A N -0.291 122.514 122.820 -0.027 0.000 1.898 10 A HA 0.192 4.510 4.320 -0.004 0.000 0.216 10 A C 2.508 180.091 177.584 -0.002 0.000 1.181 10 A CA 2.040 54.075 52.037 -0.004 0.000 0.620 10 A CB -1.002 18.009 19.000 0.018 0.000 0.819 10 A HN 1.071 nan 8.150 nan 0.000 0.442 11 A N -0.608 122.214 122.820 0.004 0.000 1.933 11 A HA -0.103 4.215 4.320 -0.004 0.000 0.218 11 A C 2.250 179.865 177.584 0.051 0.000 1.175 11 A CA 1.778 53.851 52.037 0.059 0.000 0.628 11 A CB -0.527 18.488 19.000 0.025 0.000 0.814 11 A HN 0.531 nan 8.150 nan 0.000 0.444 12 M N -0.914 118.627 119.600 -0.097 0.000 2.117 12 M HA -0.142 4.336 4.480 -0.004 0.000 0.262 12 M C 2.274 178.517 176.300 -0.095 0.000 1.065 12 M CA 2.000 57.213 55.300 -0.146 0.000 1.114 12 M CB -0.263 32.215 32.600 -0.205 0.000 1.361 12 M HN 0.473 nan 8.290 nan 0.000 0.408 13 K N 0.379 120.745 120.400 -0.057 0.000 2.057 13 K HA -0.203 4.115 4.320 -0.004 0.000 0.206 13 K C 2.064 178.631 176.600 -0.056 0.000 1.050 13 K CA 1.406 57.668 56.287 -0.042 0.000 0.935 13 K CB 0.005 32.494 32.500 -0.018 0.000 0.715 13 K HN -0.011 nan 8.250 nan 0.000 0.439 14 R N -0.015 120.446 120.500 -0.065 0.000 2.189 14 R HA -0.075 4.263 4.340 -0.004 0.000 0.223 14 R C 0.730 176.859 176.300 -0.285 0.000 1.092 14 R CA 1.566 57.573 56.100 -0.155 0.000 0.989 14 R CB -0.181 30.015 30.300 -0.174 0.000 0.876 14 R HN 0.383 nan 8.270 nan 0.000 0.457 15 H N -1.737 117.264 119.070 -0.116 0.000 2.517 15 H HA 0.331 4.885 4.556 -0.005 0.000 0.282 15 H C 0.690 175.911 175.328 -0.178 0.000 1.023 15 H CA 0.562 56.523 56.048 -0.145 0.000 1.169 15 H CB 0.939 30.594 29.762 -0.177 0.000 1.454 15 H HN 0.383 nan 8.280 nan 0.000 0.556 16 G N 0.530 109.284 108.800 -0.076 0.000 2.132 16 G HA2 -0.276 3.682 3.960 -0.004 0.000 0.234 16 G HA3 -0.276 3.682 3.960 -0.004 0.000 0.234 16 G C 0.850 175.687 174.900 -0.105 0.000 0.989 16 G CA 0.369 45.431 45.100 -0.063 0.000 0.676 16 G HN 0.330 nan 8.290 nan 0.000 0.522 17 L N 1.164 122.248 121.223 -0.232 0.000 2.375 17 L HA 0.321 4.659 4.340 -0.004 0.000 0.215 17 L C 1.287 178.051 176.870 -0.178 0.000 1.108 17 L CA 1.049 55.617 54.840 -0.452 0.000 0.830 17 L CB -0.090 41.444 42.059 -0.875 0.000 0.959 17 L HN 0.409 nan 8.230 nan 0.000 0.457 18 D N -0.132 120.251 120.400 -0.030 0.000 2.382 18 D HA -0.054 4.584 4.640 -0.004 0.000 0.259 18 D C 0.725 177.127 176.300 0.169 0.000 1.224 18 D CA 0.441 54.506 54.000 0.108 0.000 0.894 18 D CB 0.046 40.884 40.800 0.065 0.000 1.127 18 D HN 0.151 nan 8.370 nan 0.000 0.487 19 N N 1.993 120.853 118.700 0.267 0.000 2.800 19 N HA -0.283 4.455 4.740 -0.004 0.000 0.250 19 N C -0.997 174.655 175.510 0.236 0.000 1.078 19 N CA 0.344 53.527 53.050 0.222 0.000 0.804 19 N CB -1.635 36.920 38.487 0.113 0.000 1.135 19 N HN 0.614 nan 8.380 nan 0.000 0.565 20 Y N 1.938 122.373 120.300 0.224 0.000 2.526 20 Y HA 0.082 4.631 4.550 -0.001 0.000 0.330 20 Y C 1.508 177.605 175.900 0.329 0.000 1.156 20 Y CA 0.594 58.804 58.100 0.183 0.000 1.419 20 Y CB 0.457 38.936 38.460 0.032 0.000 1.250 20 Y HN 0.066 nan 8.280 nan 0.000 0.540 21 R N 3.746 124.069 120.500 -0.295 0.000 3.953 21 R HA -0.221 4.117 4.340 -0.004 0.000 0.340 21 R C 0.986 177.303 176.300 0.029 0.000 1.195 21 R CA 1.072 57.156 56.100 -0.027 0.000 0.929 21 R CB -1.994 28.458 30.300 0.254 0.000 1.402 21 R HN 1.441 nan 8.270 nan 0.000 0.540 22 G N -1.300 107.490 108.800 -0.017 0.000 2.179 22 G HA2 -0.366 3.592 3.960 -0.004 0.000 0.260 22 G HA3 -0.366 3.592 3.960 -0.004 0.000 0.260 22 G C -0.217 174.571 174.900 -0.186 0.000 0.977 22 G CA 0.508 45.531 45.100 -0.129 0.000 0.641 22 G HN 0.356 nan 8.290 nan 0.000 0.533 23 Y N 2.467 122.828 120.300 0.101 0.000 2.404 23 Y HA 0.522 5.070 4.550 -0.003 0.000 0.344 23 Y C 1.280 177.275 175.900 0.159 0.000 0.970 23 Y CA -0.209 57.898 58.100 0.012 0.000 1.180 23 Y CB 1.106 39.404 38.460 -0.271 0.000 1.138 23 Y HN 0.385 nan 8.280 nan 0.000 0.510 24 S N 2.379 118.200 115.700 0.201 0.000 2.580 24 S HA -0.045 4.423 4.470 -0.004 0.000 0.266 24 S C 1.185 175.965 174.600 0.301 0.000 1.354 24 S CA -0.699 57.629 58.200 0.215 0.000 1.008 24 S CB 0.683 63.971 63.200 0.145 0.000 0.898 24 S HN 0.759 nan 8.310 nan 0.000 0.555 25 L N 2.508 123.899 121.223 0.281 0.000 2.079 25 L HA 0.076 4.414 4.340 -0.004 0.000 0.210 25 L C 2.440 179.462 176.870 0.253 0.000 1.081 25 L CA 2.425 57.445 54.840 0.300 0.000 0.752 25 L CB -1.546 40.619 42.059 0.177 0.000 0.896 25 L HN 1.005 nan 8.230 nan 0.000 0.433 26 G N -0.866 108.063 108.800 0.216 0.000 2.442 26 G HA2 -0.317 3.641 3.960 -0.004 0.000 0.219 26 G HA3 -0.317 3.641 3.960 -0.004 0.000 0.219 26 G C 1.504 176.511 174.900 0.178 0.000 1.141 26 G CA 0.833 46.080 45.100 0.245 0.000 0.763 26 G HN 0.481 nan 8.290 nan 0.000 0.554 27 N N 0.169 118.944 118.700 0.125 0.000 2.120 27 N HA -0.117 4.621 4.740 -0.004 0.000 0.188 27 N C 1.994 177.387 175.510 -0.195 0.000 1.024 27 N CA 1.258 54.334 53.050 0.044 0.000 0.852 27 N CB -0.279 38.181 38.487 -0.046 0.000 1.003 27 N HN 0.592 nan 8.380 nan 0.000 0.424 28 W N 1.083 122.331 121.300 -0.087 0.000 2.418 28 W HA -0.017 4.643 4.660 -0.001 0.000 0.292 28 W C 2.353 178.737 176.519 -0.226 0.000 1.213 28 W CA 0.031 57.232 57.345 -0.240 0.000 1.283 28 W CB -0.683 28.641 29.460 -0.227 0.000 1.119 28 W HN -0.195 nan 8.180 nan 0.000 0.542 29 V N 0.691 120.640 119.914 0.058 0.000 2.358 29 V HA -0.337 3.780 4.120 -0.004 0.000 0.246 29 V C 2.212 178.132 176.094 -0.290 0.000 1.047 29 V CA 2.032 64.321 62.300 -0.019 0.000 1.035 29 V CB -1.272 30.603 31.823 0.087 0.000 0.658 29 V HN 0.512 nan 8.190 nan 0.000 0.452 30 C N -0.122 118.832 119.300 -0.575 0.000 2.481 30 C HA 0.331 4.789 4.460 -0.004 0.000 0.275 30 C C 2.844 177.520 174.990 -0.523 0.000 1.419 30 C CA -0.172 58.164 59.018 -1.137 0.000 1.773 30 C CB -1.255 25.656 27.740 -1.381 0.000 1.862 30 C HN 0.445 nan 8.230 nan 0.000 0.530 31 A N 1.811 124.496 122.820 -0.225 0.000 1.873 31 A HA 0.242 4.559 4.320 -0.004 0.000 0.215 31 A C 2.609 180.073 177.584 -0.200 0.000 1.186 31 A CA 2.109 54.061 52.037 -0.141 0.000 0.616 31 A CB -1.288 17.504 19.000 -0.346 0.000 0.823 31 A HN 0.910 nan 8.150 nan 0.000 0.442 32 A N 0.034 122.736 122.820 -0.196 0.000 1.908 32 A HA -0.187 4.131 4.320 -0.004 0.000 0.218 32 A C 2.060 179.500 177.584 -0.241 0.000 1.181 32 A CA 2.488 54.465 52.037 -0.100 0.000 0.627 32 A CB -0.464 18.563 19.000 0.045 0.000 0.818 32 A HN 0.486 nan 8.150 nan 0.000 0.445 33 K N -0.598 119.454 120.400 -0.580 0.000 2.044 33 K HA -0.150 4.168 4.320 -0.004 0.000 0.210 33 K C 1.261 177.382 176.600 -0.799 0.000 1.049 33 K CA 2.066 57.622 56.287 -1.218 0.000 0.927 33 K CB -0.614 30.844 32.500 -1.737 0.000 0.713 33 K HN 0.385 nan 8.250 nan 0.000 0.443 34 F N 0.901 120.651 119.950 -0.333 0.000 2.664 34 F HA 0.160 4.684 4.527 -0.004 0.000 0.296 34 F C 2.056 177.796 175.800 -0.100 0.000 1.125 34 F CA 0.427 58.317 58.000 -0.183 0.000 1.444 34 F CB -0.082 38.835 39.000 -0.138 0.000 1.114 34 F HN 0.060 nan 8.300 nan 0.000 0.576 35 E N -0.114 120.118 120.200 0.053 0.000 2.076 35 E HA -0.067 4.281 4.350 -0.004 0.000 0.190 35 E C 1.901 178.527 176.600 0.042 0.000 0.979 35 E CA 1.640 58.089 56.400 0.082 0.000 0.807 35 E CB -0.271 29.490 29.700 0.101 0.000 0.761 35 E HN 0.401 nan 8.360 nan 0.000 0.454 36 S N -0.878 114.811 115.700 -0.017 0.000 2.787 36 S HA 0.105 4.573 4.470 -0.004 0.000 0.255 36 S C 0.470 175.047 174.600 -0.037 0.000 1.051 36 S CA 0.111 58.314 58.200 0.005 0.000 1.124 36 S CB 0.225 63.455 63.200 0.050 0.000 1.104 36 S HN 0.054 nan 8.310 nan 0.000 0.623 37 N N 1.266 119.861 118.700 -0.175 0.000 2.725 37 N HA -0.229 4.509 4.740 -0.004 0.000 0.249 37 N C -0.467 174.961 175.510 -0.137 0.000 1.103 37 N CA 0.958 53.833 53.050 -0.290 0.000 0.707 37 N CB -2.262 36.151 38.487 -0.123 0.000 1.043 37 N HN 0.601 nan 8.380 nan 0.000 0.553 38 F N -3.934 116.007 119.950 -0.014 0.000 2.884 38 F HA -0.250 4.274 4.527 -0.005 0.000 0.294 38 F C 0.731 176.604 175.800 0.121 0.000 0.723 38 F CA 0.570 58.592 58.000 0.037 0.000 1.294 38 F CB -2.117 36.929 39.000 0.076 0.000 1.551 38 F HN 0.380 nan 8.300 nan 0.000 0.363 39 N N 1.029 119.865 118.700 0.227 0.000 2.439 39 N HA 0.270 5.008 4.740 -0.004 0.000 0.249 39 N C 1.237 176.846 175.510 0.165 0.000 1.003 39 N CA 0.658 53.817 53.050 0.181 0.000 0.942 39 N CB 1.227 39.781 38.487 0.112 0.000 1.115 39 N HN 0.236 nan 8.380 nan 0.000 0.505 40 T N 0.912 115.583 114.554 0.195 0.000 2.849 40 T HA -0.165 4.183 4.350 -0.004 0.000 0.270 40 T C 0.995 175.767 174.700 0.121 0.000 1.066 40 T CA 1.299 63.497 62.100 0.162 0.000 1.130 40 T CB -0.069 68.908 68.868 0.183 0.000 0.864 40 T HN 0.586 nan 8.240 nan 0.000 0.481 41 Q N 0.791 120.654 119.800 0.104 0.000 2.360 41 Q HA 0.475 4.813 4.340 -0.004 0.000 0.202 41 Q C 0.824 176.873 176.000 0.082 0.000 0.915 41 Q CA -0.176 55.682 55.803 0.091 0.000 0.943 41 Q CB 0.171 28.951 28.738 0.070 0.000 1.064 41 Q HN 0.704 nan 8.270 nan 0.000 0.511 42 A N 1.882 124.749 122.820 0.078 0.000 2.520 42 A HA 0.243 4.561 4.320 -0.004 0.000 0.245 42 A C 0.426 178.023 177.584 0.021 0.000 1.072 42 A CA 0.376 52.442 52.037 0.049 0.000 0.761 42 A CB 0.075 19.106 19.000 0.051 0.000 1.004 42 A HN 0.235 nan 8.150 nan 0.000 0.499 43 T N 0.462 114.998 114.554 -0.031 0.000 2.909 43 T HA 0.706 5.054 4.350 -0.004 0.000 0.299 43 T C -0.987 173.635 174.700 -0.130 0.000 1.073 43 T CA -1.086 60.922 62.100 -0.153 0.000 0.999 43 T CB 1.580 70.341 68.868 -0.177 0.000 1.098 43 T HN 0.565 nan 8.240 nan 0.000 0.477 44 N N 1.074 119.664 118.700 -0.183 0.000 2.425 44 N HA 0.359 5.097 4.740 -0.004 0.000 0.289 44 N C -1.241 174.196 175.510 -0.121 0.000 1.074 44 N CA -0.728 52.258 53.050 -0.106 0.000 0.905 44 N CB 2.864 41.322 38.487 -0.049 0.000 1.586 44 N HN 0.628 nan 8.380 nan 0.000 0.490 45 R N 1.287 121.736 120.500 -0.084 0.000 2.390 45 R HA 0.265 4.602 4.340 -0.004 0.000 0.291 45 R C -0.417 175.863 176.300 -0.034 0.000 1.070 45 R CA -0.015 56.047 56.100 -0.063 0.000 1.014 45 R CB 0.193 30.468 30.300 -0.042 0.000 1.007 45 R HN 0.534 nan 8.270 nan 0.000 0.466 46 N N 0.236 118.922 118.700 -0.023 0.000 2.495 46 N HA 0.114 4.852 4.740 -0.004 0.000 0.280 46 N C 0.624 176.129 175.510 -0.007 0.000 1.168 46 N CA -0.093 52.953 53.050 -0.007 0.000 0.978 46 N CB 1.350 39.840 38.487 0.005 0.000 1.191 46 N HN 0.757 nan 8.380 nan 0.000 0.497 47 T N -2.475 112.078 114.554 -0.002 0.000 2.803 47 T HA -0.223 4.125 4.350 -0.004 0.000 0.269 47 T C 1.193 175.888 174.700 -0.007 0.000 1.052 47 T CA 1.447 63.545 62.100 -0.004 0.000 1.136 47 T CB -0.360 68.508 68.868 -0.000 0.000 0.864 47 T HN 0.700 nan 8.240 nan 0.000 0.467 48 D N 1.325 121.720 120.400 -0.008 0.000 2.371 48 D HA 0.164 4.802 4.640 -0.004 0.000 0.221 48 D C 1.741 178.026 176.300 -0.025 0.000 0.986 48 D CA 0.868 54.858 54.000 -0.018 0.000 0.899 48 D CB -0.827 39.961 40.800 -0.020 0.000 0.902 48 D HN 0.683 nan 8.370 nan 0.000 0.530 49 G N -0.128 108.660 108.800 -0.019 0.000 2.194 49 G HA2 -0.279 3.679 3.960 -0.004 0.000 0.236 49 G HA3 -0.279 3.679 3.960 -0.004 0.000 0.236 49 G C 0.480 175.371 174.900 -0.014 0.000 0.987 49 G CA 0.437 45.526 45.100 -0.018 0.000 0.635 49 G HN 0.826 nan 8.290 nan 0.000 0.520 50 S N -0.314 115.375 115.700 -0.018 0.000 2.617 50 S HA 0.710 5.177 4.470 -0.004 0.000 0.259 50 S C 0.092 174.698 174.600 0.010 0.000 1.301 50 S CA 0.824 59.026 58.200 0.002 0.000 0.984 50 S CB 1.801 64.994 63.200 -0.012 0.000 0.954 50 S HN 0.755 nan 8.310 nan 0.000 0.572 51 T N 0.954 115.533 114.554 0.041 0.000 2.900 51 T HA 0.513 4.861 4.350 -0.004 0.000 0.295 51 T C -1.662 172.968 174.700 -0.116 0.000 1.044 51 T CA -0.685 61.349 62.100 -0.109 0.000 0.995 51 T CB 1.533 70.263 68.868 -0.231 0.000 1.072 51 T HN 0.615 nan 8.240 nan 0.000 0.473 52 D N 1.097 121.359 120.400 -0.231 0.000 2.192 52 D HA 0.496 5.134 4.640 -0.004 0.000 0.246 52 D C -1.073 175.062 176.300 -0.276 0.000 1.042 52 D CA -0.039 53.916 54.000 -0.076 0.000 0.847 52 D CB 1.068 41.875 40.800 0.012 0.000 1.186 52 D HN 0.402 nan 8.370 nan 0.000 0.461 53 Y N 0.386 120.746 120.300 0.101 0.000 2.391 53 Y HA 0.534 5.089 4.550 0.009 0.000 0.341 53 Y C 1.045 176.997 175.900 0.088 0.000 0.965 53 Y CA -0.415 57.735 58.100 0.084 0.000 1.067 53 Y CB 2.204 40.710 38.460 0.076 0.000 1.199 53 Y HN 0.630 nan 8.280 nan 0.000 0.450 54 G N 2.158 111.081 108.800 0.205 0.000 2.725 54 G HA2 -0.268 3.689 3.960 -0.004 0.000 0.220 54 G HA3 -0.268 3.689 3.960 -0.004 0.000 0.220 54 G C 0.699 175.669 174.900 0.117 0.000 1.357 54 G CA -0.218 44.974 45.100 0.153 0.000 0.866 54 G HN 0.891 nan 8.290 nan 0.000 0.548 55 I N -0.340 120.282 120.570 0.087 0.000 2.236 55 I HA -0.118 4.049 4.170 -0.004 0.000 0.249 55 I C 1.977 178.121 176.117 0.046 0.000 1.102 55 I CA 2.171 63.505 61.300 0.057 0.000 1.365 55 I CB -0.164 37.831 38.000 -0.008 0.000 1.051 55 I HN 0.416 nan 8.210 nan 0.000 0.420 56 L N 0.810 122.076 121.223 0.072 0.000 2.769 56 L HA 0.164 4.502 4.340 -0.004 0.000 0.240 56 L C 0.110 177.176 176.870 0.327 0.000 1.163 56 L CA -0.079 54.834 54.840 0.123 0.000 0.962 56 L CB 0.152 42.256 42.059 0.074 0.000 1.258 56 L HN 0.261 nan 8.230 nan 0.000 0.513 57 Q N 0.900 120.840 119.800 0.234 0.000 2.453 57 Q HA -0.176 4.162 4.340 -0.004 0.000 0.330 57 Q C -0.237 175.923 176.000 0.266 0.000 1.417 57 Q CA 0.917 56.854 55.803 0.224 0.000 0.902 57 Q CB -1.722 27.136 28.738 0.200 0.000 1.154 57 Q HN 0.483 nan 8.270 nan 0.000 0.395 58 I N 1.196 121.933 120.570 0.278 0.000 2.496 58 I HA 0.067 4.235 4.170 -0.004 0.000 0.285 58 I C 1.076 177.401 176.117 0.347 0.000 1.080 58 I CA -0.173 61.284 61.300 0.262 0.000 1.404 58 I CB 0.617 38.744 38.000 0.212 0.000 1.403 58 I HN 0.096 nan 8.210 nan 0.000 0.539 59 N N 3.671 122.606 118.700 0.392 0.000 2.455 59 N HA 0.062 4.800 4.740 -0.004 0.000 0.280 59 N C 0.874 176.590 175.510 0.344 0.000 1.055 59 N CA -0.201 53.058 53.050 0.349 0.000 0.961 59 N CB 1.427 40.095 38.487 0.303 0.000 1.121 59 N HN 0.609 nan 8.380 nan 0.000 0.476 60 S N 2.971 118.836 115.700 0.275 0.000 2.507 60 S HA -0.102 4.366 4.470 -0.004 0.000 0.235 60 S C 1.685 176.266 174.600 -0.030 0.000 0.988 60 S CA 0.327 58.623 58.200 0.160 0.000 0.944 60 S CB -0.001 63.329 63.200 0.217 0.000 0.762 60 S HN 0.606 nan 8.310 nan 0.000 0.526 61 R N 0.435 120.874 120.500 -0.101 0.000 2.120 61 R HA 0.035 4.373 4.340 -0.004 0.000 0.234 61 R C 1.071 176.893 176.300 -0.797 0.000 1.123 61 R CA 1.692 57.531 56.100 -0.436 0.000 0.975 61 R CB -0.568 29.518 30.300 -0.357 0.000 0.866 61 R HN 0.679 nan 8.270 nan 0.000 0.446 62 W N -3.544 117.547 121.300 -0.348 0.000 3.520 62 W HA 0.242 4.898 4.660 -0.007 0.000 0.223 62 W C 1.242 177.343 176.519 -0.696 0.000 1.110 62 W CA -0.599 56.298 57.345 -0.746 0.000 1.552 62 W CB -0.069 28.507 29.460 -1.473 0.000 0.775 62 W HN -0.029 nan 8.180 nan 0.000 0.794 63 W N -0.226 121.199 121.300 0.209 0.000 2.842 63 W HA 0.252 4.906 4.660 -0.011 0.000 0.267 63 W C 0.738 177.295 176.519 0.063 0.000 1.219 63 W CA 0.063 57.488 57.345 0.133 0.000 1.458 63 W CB 0.056 29.581 29.460 0.108 0.000 1.006 63 W HN -0.312 nan 8.180 nan 0.000 0.603 64 c N -0.682 118.041 118.600 0.205 0.000 3.171 64 c HA 0.669 5.237 4.570 -0.004 0.000 0.308 64 c C -0.622 173.467 174.090 -0.001 0.000 1.334 64 c CA -1.319 55.059 56.329 0.081 0.000 1.473 64 c CB 0.975 43.502 42.510 0.029 0.000 1.866 64 c HN 0.152 nan 8.230 nan 0.000 0.465 65 N N 0.862 119.536 118.700 -0.044 0.000 2.419 65 N HA 0.483 5.221 4.740 -0.004 0.000 0.277 65 N C 0.011 175.461 175.510 -0.100 0.000 1.006 65 N CA -0.052 52.963 53.050 -0.058 0.000 0.923 65 N CB 1.048 39.509 38.487 -0.044 0.000 1.140 65 N HN 0.867 nan 8.380 nan 0.000 0.488 66 D N 2.082 122.439 120.400 -0.071 0.000 2.503 66 D HA 0.197 4.835 4.640 -0.004 0.000 0.218 66 D C 1.069 177.362 176.300 -0.013 0.000 1.183 66 D CA 0.183 54.148 54.000 -0.059 0.000 0.827 66 D CB -0.361 40.442 40.800 0.005 0.000 1.034 66 D HN 0.695 nan 8.370 nan 0.000 0.510 67 G N 2.105 110.892 108.800 -0.021 0.000 2.189 67 G HA2 -0.392 3.565 3.960 -0.004 0.000 0.267 67 G HA3 -0.392 3.565 3.960 -0.004 0.000 0.267 67 G C 0.909 175.804 174.900 -0.009 0.000 0.975 67 G CA 0.586 45.677 45.100 -0.016 0.000 0.644 67 G HN 0.663 nan 8.290 nan 0.000 0.537 68 R N -0.995 119.506 120.500 0.002 0.000 2.592 68 R HA 0.414 4.751 4.340 -0.004 0.000 0.439 68 R C -0.379 175.917 176.300 -0.007 0.000 0.995 68 R CA 0.253 56.355 56.100 0.003 0.000 1.141 68 R CB 0.020 30.332 30.300 0.020 0.000 1.495 68 R HN 0.154 nan 8.270 nan 0.000 0.579 69 T N 2.957 117.496 114.554 -0.025 0.000 3.053 69 T HA 0.340 4.688 4.350 -0.004 0.000 0.363 69 T C -2.627 172.021 174.700 -0.086 0.000 1.239 69 T CA -1.663 60.406 62.100 -0.052 0.000 1.071 69 T CB 1.543 70.377 68.868 -0.056 0.000 1.089 69 T HN -0.025 nan 8.240 nan 0.000 0.527 70 P HA 0.044 nan 4.420 nan 0.000 0.265 70 P C 1.228 178.447 177.300 -0.134 0.000 1.167 70 P CA 1.314 64.360 63.100 -0.090 0.000 0.760 70 P CB 0.265 31.921 31.700 -0.074 0.000 0.783 71 G N 1.421 110.143 108.800 -0.129 0.000 2.196 71 G HA2 -0.279 3.679 3.960 -0.004 0.000 0.268 71 G HA3 -0.279 3.679 3.960 -0.004 0.000 0.268 71 G C 0.501 175.253 174.900 -0.246 0.000 0.975 71 G CA 0.601 45.607 45.100 -0.157 0.000 0.648 71 G HN 0.807 nan 8.290 nan 0.000 0.538 72 S N -0.478 115.065 115.700 -0.262 0.000 2.661 72 S HA 0.840 5.308 4.470 -0.004 0.000 0.265 72 S C 0.616 175.013 174.600 -0.339 0.000 1.225 72 S CA -0.449 57.514 58.200 -0.396 0.000 0.986 72 S CB 1.672 64.688 63.200 -0.307 0.000 1.008 72 S HN 0.515 nan 8.310 nan 0.000 0.565 73 R N 0.055 120.326 120.500 -0.382 0.000 2.960 73 R HA 0.501 4.839 4.340 -0.004 0.000 0.249 73 R C -0.904 175.324 176.300 -0.119 0.000 1.192 73 R CA -0.818 55.168 56.100 -0.190 0.000 1.035 73 R CB 0.166 30.414 30.300 -0.087 0.000 1.234 73 R HN 0.770 nan 8.270 nan 0.000 0.493 74 N N 0.810 119.487 118.700 -0.039 0.000 2.687 74 N HA 0.179 4.917 4.740 -0.004 0.000 0.275 74 N C 0.080 175.631 175.510 0.067 0.000 1.789 74 N CA 0.004 53.064 53.050 0.016 0.000 0.806 74 N CB 0.070 38.558 38.487 0.002 0.000 1.256 74 N HN 0.522 nan 8.380 nan 0.000 0.500 75 L N -0.702 120.582 121.223 0.102 0.000 2.291 75 L HA 0.034 4.371 4.340 -0.004 0.000 0.214 75 L C 1.361 178.367 176.870 0.228 0.000 1.120 75 L CA 0.681 55.614 54.840 0.156 0.000 0.799 75 L CB -0.076 42.066 42.059 0.139 0.000 0.925 75 L HN 0.435 nan 8.230 nan 0.000 0.446 76 C N -0.028 119.433 119.300 0.268 0.000 2.618 76 C HA 0.111 4.568 4.460 -0.004 0.000 0.264 76 C C 0.943 175.995 174.990 0.103 0.000 1.334 76 C CA -0.584 58.544 59.018 0.184 0.000 1.731 76 C CB -1.434 26.413 27.740 0.177 0.000 1.852 76 C HN 0.611 nan 8.230 nan 0.000 0.566 77 N N 1.528 120.281 118.700 0.089 0.000 2.727 77 N HA -0.178 4.560 4.740 -0.004 0.000 0.251 77 N C -0.661 174.867 175.510 0.030 0.000 1.040 77 N CA 1.455 54.534 53.050 0.048 0.000 0.712 77 N CB -1.391 37.121 38.487 0.042 0.000 0.912 77 N HN 0.739 nan 8.380 nan 0.000 0.545 78 I N -4.142 116.443 120.570 0.025 0.000 2.913 78 I HA 0.629 4.796 4.170 -0.004 0.000 0.302 78 I C -2.751 173.351 176.117 -0.024 0.000 1.246 78 I CA -2.369 58.932 61.300 0.001 0.000 1.010 78 I CB 2.725 40.727 38.000 0.003 0.000 1.259 78 I HN -0.292 nan 8.210 nan 0.000 0.434 79 P HA 0.152 nan 4.420 nan 0.000 0.271 79 P C 0.483 177.694 177.300 -0.149 0.000 1.216 79 P CA -0.209 62.840 63.100 -0.086 0.000 0.771 79 P CB 1.079 32.737 31.700 -0.069 0.000 0.864 80 c N 1.737 120.172 118.600 -0.276 0.000 2.411 80 c HA -0.141 4.427 4.570 -0.004 0.000 0.279 80 c C 2.910 176.743 174.090 -0.428 0.000 1.288 80 c CA 1.786 57.789 56.329 -0.542 0.000 1.764 80 c CB -1.887 39.845 42.510 -1.297 0.000 1.974 80 c HN 0.713 nan 8.230 nan 0.000 0.498 81 S N 1.974 117.519 115.700 -0.258 0.000 2.419 81 S HA -0.136 4.332 4.470 -0.004 0.000 0.235 81 S C 1.920 176.493 174.600 -0.045 0.000 1.019 81 S CA 1.369 59.513 58.200 -0.094 0.000 0.982 81 S CB -0.524 62.647 63.200 -0.049 0.000 0.789 81 S HN 0.657 nan 8.310 nan 0.000 0.490 82 A N 1.722 124.508 122.820 -0.057 0.000 2.076 82 A HA 0.173 4.490 4.320 -0.004 0.000 0.220 82 A C 2.116 179.694 177.584 -0.011 0.000 1.160 82 A CA 1.176 53.197 52.037 -0.027 0.000 0.653 82 A CB -0.736 18.246 19.000 -0.030 0.000 0.801 82 A HN 0.618 nan 8.150 nan 0.000 0.455 83 L N -1.009 120.210 121.223 -0.008 0.000 2.599 83 L HA 0.131 4.468 4.340 -0.004 0.000 0.230 83 L C 1.249 178.164 176.870 0.076 0.000 1.141 83 L CA 0.129 54.990 54.840 0.034 0.000 0.877 83 L CB -0.157 41.940 42.059 0.064 0.000 1.009 83 L HN 0.331 nan 8.230 nan 0.000 0.447 84 L N -0.740 120.528 121.223 0.075 0.000 2.728 84 L HA 0.151 4.489 4.340 -0.004 0.000 0.238 84 L C 1.161 178.073 176.870 0.072 0.000 1.143 84 L CA -0.233 54.665 54.840 0.098 0.000 0.937 84 L CB 0.143 42.271 42.059 0.115 0.000 1.225 84 L HN 0.211 nan 8.230 nan 0.000 0.507 85 S N -0.887 114.844 115.700 0.050 0.000 2.593 85 S HA 0.046 4.514 4.470 -0.004 0.000 0.269 85 S C 1.414 176.051 174.600 0.062 0.000 1.334 85 S CA -0.075 58.151 58.200 0.042 0.000 1.015 85 S CB 1.388 64.602 63.200 0.023 0.000 0.912 85 S HN 0.306 nan 8.310 nan 0.000 0.541 86 S N -0.470 115.260 115.700 0.050 0.000 2.423 86 S HA -0.081 4.387 4.470 -0.004 0.000 0.231 86 S C 0.483 175.149 174.600 0.110 0.000 1.014 86 S CA 0.584 58.820 58.200 0.061 0.000 0.965 86 S CB -0.542 62.655 63.200 -0.005 0.000 0.785 86 S HN 0.843 nan 8.310 nan 0.000 0.495 87 D N 1.923 122.365 120.400 0.069 0.000 2.312 87 D HA 0.158 4.796 4.640 -0.004 0.000 0.252 87 D C 1.020 177.311 176.300 -0.016 0.000 1.150 87 D CA -0.430 53.604 54.000 0.058 0.000 0.870 87 D CB 0.992 41.816 40.800 0.041 0.000 1.153 87 D HN 0.480 nan 8.370 nan 0.000 0.457 88 I N 0.958 121.462 120.570 -0.109 0.000 3.735 88 I HA 0.007 4.175 4.170 -0.004 0.000 0.310 88 I C 1.274 177.149 176.117 -0.404 0.000 1.270 88 I CA -0.296 60.861 61.300 -0.239 0.000 1.207 88 I CB -0.073 37.737 38.000 -0.317 0.000 1.013 88 I HN 0.096 nan 8.210 nan 0.000 0.452 89 T N 1.902 116.199 114.554 -0.428 0.000 2.665 89 T HA -0.221 4.127 4.350 -0.004 0.000 0.268 89 T C 2.146 176.731 174.700 -0.191 0.000 1.035 89 T CA 2.136 64.030 62.100 -0.343 0.000 1.151 89 T CB -0.275 68.545 68.868 -0.079 0.000 0.862 89 T HN 0.642 nan 8.240 nan 0.000 0.438 90 A N 1.082 123.829 122.820 -0.121 0.000 1.930 90 A HA -0.058 4.260 4.320 -0.004 0.000 0.217 90 A C 2.631 180.161 177.584 -0.090 0.000 1.175 90 A CA 1.832 53.822 52.037 -0.079 0.000 0.627 90 A CB -0.796 18.178 19.000 -0.043 0.000 0.815 90 A HN 0.432 nan 8.150 nan 0.000 0.443 91 S N -0.468 115.170 115.700 -0.104 0.000 2.368 91 S HA -0.118 4.350 4.470 -0.004 0.000 0.225 91 S C 1.896 176.395 174.600 -0.168 0.000 1.030 91 S CA 1.417 59.560 58.200 -0.095 0.000 0.999 91 S CB -0.378 62.772 63.200 -0.083 0.000 0.844 91 S HN 0.350 nan 8.310 nan 0.000 0.459 92 V N 2.915 122.673 119.914 -0.259 0.000 2.358 92 V HA -0.154 3.964 4.120 -0.004 0.000 0.246 92 V C 2.082 177.986 176.094 -0.318 0.000 1.047 92 V CA 1.506 63.598 62.300 -0.347 0.000 1.035 92 V CB -0.783 30.808 31.823 -0.386 0.000 0.658 92 V HN 0.414 nan 8.190 nan 0.000 0.452 93 N N -0.290 118.276 118.700 -0.224 0.000 2.120 93 N HA -0.157 4.581 4.740 -0.004 0.000 0.188 93 N C 1.801 177.213 175.510 -0.163 0.000 1.024 93 N CA 1.804 54.744 53.050 -0.183 0.000 0.852 93 N CB -0.790 37.633 38.487 -0.105 0.000 1.003 93 N HN 0.455 nan 8.380 nan 0.000 0.424 94 C N 0.894 120.117 119.300 -0.128 0.000 2.436 94 C HA -0.010 4.448 4.460 -0.004 0.000 0.277 94 C C 2.880 177.757 174.990 -0.190 0.000 1.241 94 C CA 0.728 59.674 59.018 -0.121 0.000 1.721 94 C CB -1.286 26.415 27.740 -0.066 0.000 2.043 94 C HN 0.501 nan 8.230 nan 0.000 0.472 95 A N 0.407 123.148 122.820 -0.133 0.000 1.986 95 A HA -0.250 4.068 4.320 -0.004 0.000 0.220 95 A C 2.107 179.647 177.584 -0.074 0.000 1.171 95 A CA 1.889 53.928 52.037 0.004 0.000 0.640 95 A CB -0.495 18.457 19.000 -0.081 0.000 0.811 95 A HN 0.737 nan 8.150 nan 0.000 0.451 96 K N -0.560 119.655 120.400 -0.309 0.000 2.097 96 K HA -0.150 4.168 4.320 -0.004 0.000 0.206 96 K C 2.201 178.768 176.600 -0.055 0.000 1.049 96 K CA 1.613 57.666 56.287 -0.390 0.000 0.933 96 K CB -0.124 31.937 32.500 -0.732 0.000 0.717 96 K HN 0.555 nan 8.250 nan 0.000 0.442 97 K N 1.272 121.604 120.400 -0.112 0.000 2.103 97 K HA -0.068 4.250 4.320 -0.004 0.000 0.204 97 K C 1.948 178.421 176.600 -0.211 0.000 1.052 97 K CA 0.876 57.122 56.287 -0.069 0.000 0.945 97 K CB 0.041 32.529 32.500 -0.020 0.000 0.722 97 K HN 0.028 nan 8.250 nan 0.000 0.443 98 I N 0.514 120.785 120.570 -0.498 0.000 2.179 98 I HA -0.233 3.934 4.170 -0.004 0.000 0.242 98 I C 2.252 178.216 176.117 -0.256 0.000 1.088 98 I CA 0.836 61.694 61.300 -0.736 0.000 1.357 98 I CB -0.173 37.185 38.000 -1.071 0.000 1.051 98 I HN 0.037 nan 8.210 nan 0.000 0.409 99 V N 0.644 120.576 119.914 0.031 0.000 2.970 99 V HA -0.148 3.970 4.120 -0.004 0.000 0.260 99 V C 2.181 178.367 176.094 0.153 0.000 1.100 99 V CA 1.967 64.368 62.300 0.169 0.000 1.122 99 V CB -0.316 31.760 31.823 0.422 0.000 0.721 99 V HN 0.596 nan 8.190 nan 0.000 0.483 100 S N -2.064 113.722 115.700 0.142 0.000 2.605 100 S HA 0.000 4.468 4.470 -0.004 0.000 0.217 100 S C 1.309 175.953 174.600 0.073 0.000 0.958 100 S CA 0.587 58.861 58.200 0.124 0.000 0.919 100 S CB -0.014 63.279 63.200 0.154 0.000 0.780 100 S HN 0.644 nan 8.310 nan 0.000 0.507 101 D N 1.079 121.505 120.400 0.044 0.000 2.347 101 D HA 0.231 4.869 4.640 -0.004 0.000 0.215 101 D C 1.467 177.778 176.300 0.019 0.000 0.976 101 D CA 1.325 55.354 54.000 0.049 0.000 0.884 101 D CB -0.213 40.646 40.800 0.098 0.000 0.915 101 D HN 0.559 nan 8.370 nan 0.000 0.526 102 G N -0.461 108.351 108.800 0.020 0.000 3.006 102 G HA2 -0.193 3.765 3.960 -0.004 0.000 0.195 102 G HA3 -0.193 3.765 3.960 -0.004 0.000 0.195 102 G C 0.746 175.662 174.900 0.026 0.000 1.034 102 G CA -0.160 44.950 45.100 0.017 0.000 0.807 102 G HN 0.187 nan 8.290 nan 0.000 0.469 103 N N 1.739 120.448 118.700 0.015 0.000 2.234 103 N HA 0.396 5.134 4.740 -0.004 0.000 0.227 103 N C 1.452 176.987 175.510 0.042 0.000 1.151 103 N CA 1.226 54.295 53.050 0.032 0.000 0.865 103 N CB 1.116 39.615 38.487 0.020 0.000 1.066 103 N HN 1.172 nan 8.380 nan 0.000 0.515 104 G N 1.958 110.784 108.800 0.044 0.000 2.582 104 G HA2 -0.356 3.602 3.960 -0.004 0.000 0.288 104 G HA3 -0.356 3.602 3.960 -0.004 0.000 0.288 104 G C 0.784 175.554 174.900 -0.216 0.000 1.247 104 G CA 0.374 45.492 45.100 0.031 0.000 0.972 104 G HN 0.272 nan 8.290 nan 0.000 0.557 105 M N 1.692 120.877 119.600 -0.692 0.000 2.618 105 M HA 0.051 4.529 4.480 -0.004 0.000 0.240 105 M C 2.016 178.151 176.300 -0.274 0.000 1.123 105 M CA 0.406 55.160 55.300 -0.909 0.000 1.060 105 M CB -0.330 30.788 32.600 -2.470 0.000 1.535 105 M HN 0.484 nan 8.290 nan 0.000 0.507 106 N N 1.168 119.885 118.700 0.029 0.000 2.443 106 N HA -0.109 4.629 4.740 -0.004 0.000 0.184 106 N C 1.679 177.265 175.510 0.127 0.000 1.037 106 N CA 1.185 54.401 53.050 0.278 0.000 0.896 106 N CB -0.072 38.559 38.487 0.239 0.000 0.959 106 N HN 0.365 nan 8.380 nan 0.000 0.442 107 A N 0.896 123.684 122.820 -0.053 0.000 1.986 107 A HA -0.143 4.175 4.320 -0.004 0.000 0.220 107 A C 0.779 178.195 177.584 -0.280 0.000 1.171 107 A CA 0.745 52.626 52.037 -0.258 0.000 0.640 107 A CB -0.363 18.279 19.000 -0.597 0.000 0.811 107 A HN 0.328 nan 8.150 nan 0.000 0.451 108 W N 0.487 121.794 121.300 0.012 0.000 2.357 108 W HA 0.368 5.024 4.660 -0.007 0.000 0.317 108 W C 0.746 177.352 176.519 0.147 0.000 1.101 108 W CA -0.757 56.630 57.345 0.071 0.000 1.380 108 W CB 0.736 30.218 29.460 0.035 0.000 1.266 108 W HN 0.039 nan 8.180 nan 0.000 0.419 109 V N 3.786 123.848 119.914 0.247 0.000 2.332 109 V HA -0.348 3.770 4.120 -0.004 0.000 0.248 109 V C 2.345 178.545 176.094 0.176 0.000 1.055 109 V CA 2.626 65.032 62.300 0.177 0.000 1.038 109 V CB -1.168 30.719 31.823 0.107 0.000 0.651 109 V HN 0.688 nan 8.190 nan 0.000 0.450 110 A N -0.896 122.044 122.820 0.201 0.000 1.933 110 A HA -0.282 4.036 4.320 -0.004 0.000 0.218 110 A C 1.950 179.621 177.584 0.146 0.000 1.175 110 A CA 1.935 54.053 52.037 0.135 0.000 0.628 110 A CB -0.902 18.198 19.000 0.167 0.000 0.814 110 A HN 0.761 nan 8.150 nan 0.000 0.444 111 W N 0.606 121.957 121.300 0.084 0.000 2.355 111 W HA -0.208 4.451 4.660 -0.002 0.000 0.309 111 W C 2.417 178.950 176.519 0.023 0.000 1.206 111 W CA 2.147 59.505 57.345 0.022 0.000 1.284 111 W CB -0.194 29.244 29.460 -0.037 0.000 1.145 111 W HN 0.299 nan 8.180 nan 0.000 0.502 112 R N 0.243 120.836 120.500 0.156 0.000 2.081 112 R HA -0.182 4.156 4.340 -0.004 0.000 0.235 112 R C 1.781 177.951 176.300 -0.218 0.000 1.131 112 R CA 1.976 58.018 56.100 -0.097 0.000 0.960 112 R CB -0.577 29.810 30.300 0.145 0.000 0.856 112 R HN 0.157 nan 8.270 nan 0.000 0.436 113 N N -0.087 118.539 118.700 -0.123 0.000 2.416 113 N HA -0.022 4.716 4.740 -0.004 0.000 0.177 113 N C 1.001 176.386 175.510 -0.208 0.000 1.036 113 N CA 0.890 53.857 53.050 -0.138 0.000 0.901 113 N CB 0.274 38.707 38.487 -0.090 0.000 0.976 113 N HN 0.309 nan 8.380 nan 0.000 0.444 114 R N -1.628 118.718 120.500 -0.257 0.000 2.453 114 R HA 0.317 4.655 4.340 -0.004 0.000 0.233 114 R C 1.029 177.206 176.300 -0.205 0.000 0.895 114 R CA 0.099 56.007 56.100 -0.320 0.000 1.028 114 R CB 0.531 30.448 30.300 -0.637 0.000 1.255 114 R HN 0.135 nan 8.270 nan 0.000 0.571 115 C N 0.466 119.575 119.300 -0.319 0.000 2.553 115 C HA 0.195 4.652 4.460 -0.004 0.000 0.447 115 C C 1.001 175.664 174.990 -0.544 0.000 1.351 115 C CA -0.522 58.300 59.018 -0.327 0.000 2.354 115 C CB 0.069 27.594 27.740 -0.359 0.000 2.905 115 C HN 0.254 nan 8.230 nan 0.000 0.554 116 K N 1.289 121.035 120.400 -1.089 0.000 2.491 116 K HA 0.303 4.621 4.320 -0.004 0.000 0.279 116 K C 1.205 177.570 176.600 -0.392 0.000 1.026 116 K CA 1.327 57.008 56.287 -1.009 0.000 1.070 116 K CB -0.160 31.584 32.500 -1.262 0.000 0.887 116 K HN 0.668 nan 8.250 nan 0.000 0.481 117 G N 2.351 111.040 108.800 -0.186 0.000 2.225 117 G HA2 -0.334 3.624 3.960 -0.004 0.000 0.254 117 G HA3 -0.334 3.624 3.960 -0.004 0.000 0.254 117 G C 0.306 175.183 174.900 -0.038 0.000 0.988 117 G CA 0.672 45.724 45.100 -0.079 0.000 0.625 117 G HN 0.887 nan 8.290 nan 0.000 0.527 118 T N -1.692 112.841 114.554 -0.036 0.000 2.770 118 T HA 0.490 4.838 4.350 -0.004 0.000 0.281 118 T C 0.187 174.928 174.700 0.067 0.000 0.981 118 T CA 0.471 62.585 62.100 0.023 0.000 0.955 118 T CB 1.565 70.467 68.868 0.057 0.000 1.060 118 T HN 0.160 nan 8.240 nan 0.000 0.531 119 D N 0.868 121.314 120.400 0.077 0.000 2.608 119 D HA 0.120 4.758 4.640 -0.004 0.000 0.224 119 D C 1.528 177.913 176.300 0.142 0.000 1.123 119 D CA -0.356 53.691 54.000 0.078 0.000 1.030 119 D CB -0.529 40.291 40.800 0.032 0.000 1.093 119 D HN 0.510 nan 8.370 nan 0.000 0.497 120 V N 0.937 120.976 119.914 0.209 0.000 2.913 120 V HA -0.137 3.981 4.120 -0.004 0.000 0.260 120 V C 1.966 178.248 176.094 0.314 0.000 1.098 120 V CA 0.954 63.472 62.300 0.363 0.000 1.121 120 V CB -0.393 31.616 31.823 0.310 0.000 0.714 120 V HN 0.388 nan 8.190 nan 0.000 0.487 121 Q N 1.197 121.102 119.800 0.174 0.000 2.291 121 Q HA -0.120 4.218 4.340 -0.004 0.000 0.206 121 Q C 2.168 178.216 176.000 0.079 0.000 0.976 121 Q CA 1.807 57.687 55.803 0.129 0.000 0.875 121 Q CB -0.301 28.486 28.738 0.082 0.000 0.927 121 Q HN 0.765 nan 8.270 nan 0.000 0.450 122 A N -0.490 122.332 122.820 0.003 0.000 2.024 122 A HA -0.174 4.144 4.320 -0.004 0.000 0.220 122 A C 1.592 179.052 177.584 -0.206 0.000 1.164 122 A CA 1.054 53.001 52.037 -0.150 0.000 0.643 122 A CB -1.090 17.738 19.000 -0.286 0.000 0.806 122 A HN 0.553 nan 8.150 nan 0.000 0.451 123 W N 0.132 121.467 121.300 0.057 0.000 2.465 123 W HA 0.036 4.695 4.660 -0.002 0.000 0.268 123 W C 1.681 178.231 176.519 0.051 0.000 1.242 123 W CA 0.955 58.339 57.345 0.065 0.000 1.248 123 W CB -0.141 29.367 29.460 0.080 0.000 1.118 123 W HN 0.502 nan 8.180 nan 0.000 0.587 124 I N -2.053 118.637 120.570 0.200 0.000 4.025 124 I HA 0.336 4.504 4.170 -0.004 0.000 0.336 124 I C 0.976 177.133 176.117 0.067 0.000 1.390 124 I CA -0.601 60.777 61.300 0.131 0.000 1.099 124 I CB -0.365 37.711 38.000 0.126 0.000 1.049 124 I HN -0.316 nan 8.210 nan 0.000 0.394 125 R N 2.086 122.606 120.500 0.033 0.000 2.570 125 R HA 0.310 4.648 4.340 -0.004 0.000 0.277 125 R C 1.345 177.648 176.300 0.006 0.000 1.039 125 R CA 1.526 57.629 56.100 0.006 0.000 1.065 125 R CB 0.375 30.657 30.300 -0.029 0.000 0.964 125 R HN 0.559 nan 8.270 nan 0.000 0.428 126 G N 2.600 111.405 108.800 0.008 0.000 2.234 126 G HA2 -0.323 3.635 3.960 -0.004 0.000 0.260 126 G HA3 -0.323 3.635 3.960 -0.004 0.000 0.260 126 G C 0.139 175.048 174.900 0.014 0.000 0.987 126 G CA 0.151 45.256 45.100 0.008 0.000 0.625 126 G HN 0.698 nan 8.290 nan 0.000 0.532 127 C N 2.040 121.353 119.300 0.022 0.000 2.648 127 C HA 0.565 5.023 4.460 -0.004 0.000 0.419 127 C C 1.371 176.373 174.990 0.019 0.000 1.352 127 C CA -0.245 58.787 59.018 0.024 0.000 1.816 127 C CB 0.201 27.961 27.740 0.033 0.000 2.598 127 C HN 0.684 nan 8.230 nan 0.000 0.598 128 R N 0.000 120.509 120.500 0.015 0.000 2.786 128 R HA 0.000 4.338 4.340 -0.004 0.000 0.208 128 R CA 0.000 56.107 56.100 0.012 0.000 0.921 128 R CB 0.000 30.306 30.300 0.009 0.000 0.687 128 R HN 0.000 nan 8.270 nan 0.000 0.535