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 1yag_1_G DATA FIRST_RESID 1 DATA SEQUENCE MVVEHPEFLK AGKEPGLQIW RVEKFDLVPV PTNLYGDFFT GDAYVILKTV DATA SEQUENCE QLRNGNLQYD LHYWLGNECS QDESGAAAIF TVQLDDYLNG RAVQHREVQG DATA SEQUENCE FESATFLGYF KSGLKYKKGG VASGF 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.366 176.300 0.109 0.000 1.140 1 M CA 0.000 55.394 55.300 0.156 0.000 0.988 1 M CB 0.000 32.622 32.600 0.037 0.000 1.302 2 V N -0.212 119.744 119.914 0.070 0.000 3.623 2 V HA 0.299 4.417 4.120 -0.004 0.000 0.271 2 V C 0.622 176.736 176.094 0.034 0.000 1.248 2 V CA -0.252 62.072 62.300 0.040 0.000 1.156 2 V CB -0.561 31.270 31.823 0.015 0.000 0.870 2 V HN 0.148 nan 8.190 nan 0.000 0.453 3 V N 2.531 122.472 119.914 0.045 0.000 2.485 3 V HA 0.149 4.267 4.120 -0.004 0.000 0.287 3 V C 0.366 176.415 176.094 -0.075 0.000 1.022 3 V CA 0.402 62.645 62.300 -0.095 0.000 1.067 3 V CB 0.208 31.849 31.823 -0.304 0.000 0.967 3 V HN 0.660 nan 8.190 nan 0.000 0.479 4 E N 4.348 124.481 120.200 -0.112 0.000 2.141 4 E HA 0.518 4.866 4.350 -0.004 0.000 0.259 4 E C -0.897 175.639 176.600 -0.106 0.000 0.883 4 E CA -0.478 55.886 56.400 -0.061 0.000 0.744 4 E CB 1.580 31.266 29.700 -0.024 0.000 1.150 4 E HN 0.820 nan 8.360 nan 0.000 0.420 5 H N 2.703 121.629 119.070 -0.241 0.000 2.947 5 H HA 0.190 4.743 4.556 -0.004 0.000 0.354 5 H C -2.102 173.177 175.328 -0.082 0.000 1.085 5 H CA -1.951 53.969 56.048 -0.212 0.000 1.253 5 H CB 1.761 31.276 29.762 -0.411 0.000 1.757 5 H HN 0.202 nan 8.280 nan 0.000 0.523 6 P HA -0.187 nan 4.420 nan 0.000 0.216 6 P C 0.922 178.332 177.300 0.184 0.000 1.150 6 P CA 1.166 64.277 63.100 0.018 0.000 0.843 6 P CB 0.493 32.155 31.700 -0.063 0.000 0.787 7 E N -1.396 119.044 120.200 0.400 0.000 2.208 7 E HA -0.070 4.278 4.350 -0.004 0.000 0.193 7 E C 1.896 178.523 176.600 0.044 0.000 0.988 7 E CA 0.667 57.222 56.400 0.259 0.000 0.828 7 E CB -0.749 28.990 29.700 0.065 0.000 0.763 7 E HN 0.296 nan 8.360 nan 0.000 0.478 8 F N 0.796 120.591 119.950 -0.258 0.000 2.186 8 F HA -0.055 4.470 4.527 -0.004 0.000 0.299 8 F C 2.250 177.825 175.800 -0.375 0.000 1.090 8 F CA 0.653 58.309 58.000 -0.572 0.000 1.307 8 F CB -0.422 38.035 39.000 -0.906 0.000 1.019 8 F HN -0.026 nan 8.300 nan 0.000 0.489 9 L N -0.497 120.764 121.223 0.064 0.000 2.141 9 L HA -0.206 4.132 4.340 -0.004 0.000 0.209 9 L C 2.081 179.044 176.870 0.155 0.000 1.094 9 L CA 1.368 56.303 54.840 0.158 0.000 0.763 9 L CB -0.474 41.671 42.059 0.143 0.000 0.908 9 L HN 0.077 nan 8.230 nan 0.000 0.437 10 K N 0.101 120.591 120.400 0.150 0.000 2.314 10 K HA 0.150 4.467 4.320 -0.004 0.000 0.198 10 K C 0.910 177.631 176.600 0.202 0.000 1.045 10 K CA 0.150 56.545 56.287 0.180 0.000 0.988 10 K CB 0.098 32.732 32.500 0.223 0.000 0.783 10 K HN 0.162 nan 8.250 nan 0.000 0.484 11 A N 1.432 124.352 122.820 0.167 0.000 2.548 11 A HA 0.312 4.630 4.320 -0.004 0.000 0.247 11 A C 1.018 178.672 177.584 0.118 0.000 1.067 11 A CA 0.683 52.817 52.037 0.161 0.000 0.757 11 A CB -0.663 18.256 19.000 -0.136 0.000 0.996 11 A HN 0.504 nan 8.150 nan 0.000 0.504 12 G N 2.324 111.223 108.800 0.166 0.000 2.366 12 G HA2 -0.251 3.706 3.960 -0.004 0.000 0.299 12 G HA3 -0.251 3.706 3.960 -0.004 0.000 0.299 12 G C 0.757 175.832 174.900 0.290 0.000 1.020 12 G CA 0.659 45.913 45.100 0.257 0.000 1.026 12 G HN 0.729 nan 8.290 nan 0.000 0.512 13 K N -0.490 120.029 120.400 0.198 0.000 2.166 13 K HA 0.113 4.431 4.320 -0.004 0.000 0.201 13 K C 1.022 177.698 176.600 0.127 0.000 1.052 13 K CA 1.004 57.388 56.287 0.161 0.000 0.969 13 K CB 0.269 32.846 32.500 0.129 0.000 0.761 13 K HN 0.613 nan 8.250 nan 0.000 0.459 14 E N 0.527 120.792 120.200 0.108 0.000 2.312 14 E HA 0.364 4.711 4.350 -0.004 0.000 0.267 14 E C -2.588 174.048 176.600 0.060 0.000 0.894 14 E CA -2.541 53.900 56.400 0.068 0.000 0.773 14 E CB 1.228 30.955 29.700 0.045 0.000 1.241 14 E HN -0.142 nan 8.360 nan 0.000 0.432 15 P HA 0.309 nan 4.420 nan 0.000 0.267 15 P C 0.077 177.374 177.300 -0.005 0.000 1.200 15 P CA 0.296 63.400 63.100 0.007 0.000 0.772 15 P CB 0.559 32.250 31.700 -0.015 0.000 0.855 16 G N 0.366 109.149 108.800 -0.027 0.000 2.332 16 G HA2 0.283 4.240 3.960 -0.004 0.000 0.265 16 G HA3 0.283 4.240 3.960 -0.004 0.000 0.265 16 G C -2.413 172.426 174.900 -0.101 0.000 1.329 16 G CA -0.657 44.408 45.100 -0.057 0.000 0.949 16 G HN 0.645 nan 8.290 nan 0.000 0.476 17 L N 0.094 121.255 121.223 -0.103 0.000 2.386 17 L HA 0.841 5.179 4.340 -0.004 0.000 0.271 17 L C -0.392 176.418 176.870 -0.099 0.000 0.993 17 L CA -0.370 54.363 54.840 -0.179 0.000 0.819 17 L CB 2.063 43.949 42.059 -0.288 0.000 1.294 17 L HN 0.722 nan 8.230 nan 0.000 0.414 18 Q N 4.681 124.330 119.800 -0.252 0.000 2.347 18 Q HA 0.704 5.042 4.340 -0.004 0.000 0.271 18 Q C -1.507 174.036 176.000 -0.762 0.000 1.064 18 Q CA -0.463 55.052 55.803 -0.480 0.000 0.800 18 Q CB 2.960 31.336 28.738 -0.604 0.000 1.304 18 Q HN 0.559 nan 8.270 nan 0.000 0.438 19 I N 1.376 121.383 120.570 -0.938 0.000 2.582 19 I HA 0.518 4.686 4.170 -0.004 0.000 0.292 19 I C -1.016 174.828 176.117 -0.456 0.000 1.066 19 I CA -0.737 60.206 61.300 -0.595 0.000 1.053 19 I CB 1.627 39.221 38.000 -0.677 0.000 1.241 19 I HN 0.400 nan 8.210 nan 0.000 0.421 20 W N 4.290 125.693 121.300 0.171 0.000 2.936 20 W HA 0.554 5.212 4.660 -0.003 0.000 0.338 20 W C -0.376 176.266 176.519 0.205 0.000 1.121 20 W CA -0.764 56.667 57.345 0.144 0.000 1.209 20 W CB 2.328 31.800 29.460 0.020 0.000 1.420 20 W HN 0.370 nan 8.180 nan 0.000 0.516 21 R N 0.973 121.648 120.500 0.292 0.000 2.532 21 R HA 0.571 4.909 4.340 -0.004 0.000 0.295 21 R C -1.072 175.237 176.300 0.016 0.000 0.968 21 R CA -0.493 55.564 56.100 -0.071 0.000 0.916 21 R CB 1.791 31.922 30.300 -0.283 0.000 1.124 21 R HN 0.271 nan 8.270 nan 0.000 0.463 22 V N 4.202 124.110 119.914 -0.011 0.000 2.455 22 V HA 0.148 4.266 4.120 -0.004 0.000 0.273 22 V C -0.307 175.779 176.094 -0.013 0.000 1.045 22 V CA 0.246 62.602 62.300 0.094 0.000 0.976 22 V CB 1.036 32.944 31.823 0.141 0.000 0.993 22 V HN 0.803 nan 8.190 nan 0.000 0.475 23 E N 4.841 125.052 120.200 0.018 0.000 2.235 23 E HA 0.366 4.714 4.350 -0.004 0.000 0.252 23 E C -0.656 175.921 176.600 -0.039 0.000 0.886 23 E CA -0.830 55.549 56.400 -0.036 0.000 0.767 23 E CB 1.254 30.950 29.700 -0.007 0.000 1.205 23 E HN 0.561 nan 8.360 nan 0.000 0.421 24 K N 2.494 122.792 120.400 -0.169 0.000 3.730 24 K HA -0.241 4.077 4.320 -0.004 0.000 0.276 24 K C -0.704 175.855 176.600 -0.068 0.000 0.904 24 K CA 0.429 56.561 56.287 -0.259 0.000 0.741 24 K CB -1.313 31.130 32.500 -0.095 0.000 1.542 24 K HN 0.704 nan 8.250 nan 0.000 0.446 25 F N -3.006 116.951 119.950 0.012 0.000 2.914 25 F HA -0.282 4.243 4.527 -0.004 0.000 0.304 25 F C 0.610 176.555 175.800 0.242 0.000 0.712 25 F CA 1.450 59.477 58.000 0.045 0.000 1.211 25 F CB -1.341 37.650 39.000 -0.015 0.000 1.515 25 F HN 0.510 nan 8.300 nan 0.000 0.350 26 D N -0.109 120.520 120.400 0.382 0.000 2.423 26 D HA 0.633 5.270 4.640 -0.004 0.000 0.235 26 D C -1.059 175.330 176.300 0.149 0.000 1.011 26 D CA -0.630 53.571 54.000 0.335 0.000 0.963 26 D CB 1.575 42.507 40.800 0.220 0.000 1.349 26 D HN -0.032 nan 8.370 nan 0.000 0.508 27 L N 2.527 123.622 121.223 -0.213 0.000 2.276 27 L HA 0.497 4.835 4.340 -0.004 0.000 0.286 27 L C -1.381 175.463 176.870 -0.044 0.000 1.024 27 L CA -0.464 54.100 54.840 -0.460 0.000 0.826 27 L CB 1.072 42.410 42.059 -1.202 0.000 1.211 27 L HN 0.187 nan 8.230 nan 0.000 0.422 28 V N 7.402 127.396 119.914 0.133 0.000 2.448 28 V HA 0.525 4.642 4.120 -0.004 0.000 0.295 28 V C -2.068 174.259 176.094 0.389 0.000 1.025 28 V CA -1.634 60.812 62.300 0.242 0.000 0.859 28 V CB 1.627 33.539 31.823 0.148 0.000 0.988 28 V HN 0.660 nan 8.190 nan 0.000 0.431 29 P HA 0.100 nan 4.420 nan 0.000 0.268 29 P C -0.506 176.885 177.300 0.152 0.000 1.205 29 P CA 0.151 63.396 63.100 0.242 0.000 0.771 29 P CB 0.981 32.792 31.700 0.185 0.000 0.858 30 V N 5.797 125.783 119.914 0.121 0.000 2.465 30 V HA 0.218 4.335 4.120 -0.004 0.000 0.279 30 V C -1.875 174.322 176.094 0.173 0.000 1.045 30 V CA -1.856 60.556 62.300 0.188 0.000 0.938 30 V CB 0.694 32.653 31.823 0.226 0.000 0.986 30 V HN 0.538 nan 8.190 nan 0.000 0.467 31 P HA 0.058 nan 4.420 nan 0.000 0.265 31 P C 1.149 178.343 177.300 -0.175 0.000 1.193 31 P CA 0.127 63.209 63.100 -0.030 0.000 0.765 31 P CB 0.384 32.071 31.700 -0.022 0.000 0.823 32 T N -0.280 114.026 114.554 -0.412 0.000 2.803 32 T HA -0.230 4.118 4.350 -0.004 0.000 0.269 32 T C 1.261 175.610 174.700 -0.585 0.000 1.052 32 T CA 1.560 63.104 62.100 -0.927 0.000 1.136 32 T CB -0.991 67.454 68.868 -0.705 0.000 0.864 32 T HN 0.454 nan 8.240 nan 0.000 0.467 33 N N 1.875 120.402 118.700 -0.288 0.000 2.520 33 N HA -0.019 4.719 4.740 -0.004 0.000 0.185 33 N C 1.353 176.791 175.510 -0.121 0.000 1.068 33 N CA 0.662 53.607 53.050 -0.175 0.000 0.911 33 N CB -0.743 37.673 38.487 -0.117 0.000 0.961 33 N HN 0.494 nan 8.380 nan 0.000 0.446 34 L N -1.014 120.151 121.223 -0.097 0.000 2.693 34 L HA 0.264 4.601 4.340 -0.004 0.000 0.235 34 L C -0.229 176.623 176.870 -0.031 0.000 1.127 34 L CA -0.521 54.281 54.840 -0.064 0.000 0.914 34 L CB -0.252 41.779 42.059 -0.047 0.000 1.193 34 L HN -0.086 nan 8.230 nan 0.000 0.502 35 Y N 1.533 121.728 120.300 -0.175 0.000 2.810 35 Y HA 0.215 4.763 4.550 -0.004 0.000 0.332 35 Y C 1.517 177.295 175.900 -0.203 0.000 1.243 35 Y CA 0.794 58.791 58.100 -0.171 0.000 1.537 35 Y CB 0.168 38.604 38.460 -0.039 0.000 1.265 35 Y HN 0.263 nan 8.280 nan 0.000 0.572 36 G N 2.370 110.929 108.800 -0.401 0.000 2.284 36 G HA2 -0.217 3.741 3.960 -0.004 0.000 0.216 36 G HA3 -0.217 3.741 3.960 -0.004 0.000 0.216 36 G C -0.299 174.149 174.900 -0.753 0.000 1.009 36 G CA -0.182 44.565 45.100 -0.588 0.000 0.625 36 G HN 0.521 nan 8.290 nan 0.000 0.501 37 D N 0.947 120.913 120.400 -0.723 0.000 2.295 37 D HA 0.615 5.252 4.640 -0.004 0.000 0.248 37 D C -0.535 175.169 176.300 -0.994 0.000 1.154 37 D CA 0.341 53.968 54.000 -0.621 0.000 0.857 37 D CB 0.685 41.229 40.800 -0.426 0.000 1.117 37 D HN 0.114 nan 8.370 nan 0.000 0.468 38 F N 1.647 121.277 119.950 -0.532 0.000 2.518 38 F HA 0.346 4.871 4.527 -0.004 0.000 0.323 38 F C -0.093 175.567 175.800 -0.233 0.000 1.129 38 F CA -1.020 56.559 58.000 -0.701 0.000 0.920 38 F CB 1.024 39.206 39.000 -1.363 0.000 1.160 38 F HN 0.121 nan 8.300 nan 0.000 0.440 39 F N 1.476 121.647 119.950 0.369 0.000 2.467 39 F HA 0.166 4.691 4.527 -0.004 0.000 0.362 39 F C 1.801 177.878 175.800 0.461 0.000 1.090 39 F CA -0.232 57.986 58.000 0.363 0.000 1.202 39 F CB 1.234 40.434 39.000 0.334 0.000 1.113 39 F HN 0.596 nan 8.300 nan 0.000 0.541 40 T N -1.140 113.705 114.554 0.486 0.000 3.072 40 T HA -0.004 4.344 4.350 -0.004 0.000 0.266 40 T C 1.715 176.565 174.700 0.250 0.000 1.127 40 T CA 0.835 63.130 62.100 0.325 0.000 1.107 40 T CB -0.324 68.612 68.868 0.114 0.000 0.910 40 T HN 0.685 nan 8.240 nan 0.000 0.513 41 G N 0.291 109.264 108.800 0.289 0.000 3.189 41 G HA2 0.302 4.260 3.960 -0.004 0.000 0.225 41 G HA3 0.302 4.260 3.960 -0.004 0.000 0.225 41 G C -0.383 174.609 174.900 0.153 0.000 1.159 41 G CA -0.375 44.821 45.100 0.159 0.000 0.763 41 G HN 0.397 nan 8.290 nan 0.000 0.549 42 D N -0.435 120.150 120.400 0.309 0.000 2.450 42 D HA 0.704 5.342 4.640 -0.004 0.000 0.238 42 D C -0.389 176.149 176.300 0.396 0.000 1.020 42 D CA -0.282 53.874 54.000 0.261 0.000 1.010 42 D CB 2.027 42.956 40.800 0.216 0.000 1.342 42 D HN 0.088 nan 8.370 nan 0.000 0.530 43 A N 0.425 123.382 122.820 0.228 0.000 2.386 43 A HA 0.728 5.046 4.320 -0.004 0.000 0.311 43 A C -1.644 176.136 177.584 0.327 0.000 1.068 43 A CA -0.492 51.767 52.037 0.370 0.000 0.743 43 A CB 0.911 20.030 19.000 0.199 0.000 1.258 43 A HN 0.454 nan 8.150 nan 0.000 0.429 44 Y N -0.332 120.281 120.300 0.521 0.000 2.609 44 Y HA 0.627 5.175 4.550 -0.004 0.000 0.342 44 Y C -0.241 175.966 175.900 0.511 0.000 1.058 44 Y CA -1.013 57.397 58.100 0.517 0.000 1.055 44 Y CB 2.307 41.142 38.460 0.626 0.000 1.292 44 Y HN 0.434 nan 8.280 nan 0.000 0.476 45 V N 3.198 123.521 119.914 0.681 0.000 2.531 45 V HA 0.493 4.611 4.120 -0.004 0.000 0.301 45 V C -1.000 175.481 176.094 0.645 0.000 1.034 45 V CA -0.657 62.012 62.300 0.615 0.000 0.865 45 V CB 1.628 33.732 31.823 0.468 0.000 0.995 45 V HN 0.469 nan 8.190 nan 0.000 0.424 46 I N 5.656 126.588 120.570 0.604 0.000 2.433 46 I HA 0.558 4.726 4.170 -0.004 0.000 0.292 46 I C -0.740 175.650 176.117 0.455 0.000 1.001 46 I CA -0.438 61.152 61.300 0.484 0.000 1.119 46 I CB 1.796 40.185 38.000 0.648 0.000 1.289 46 I HN 0.454 nan 8.210 nan 0.000 0.438 47 L N 6.797 128.184 121.223 0.274 0.000 2.343 47 L HA 0.624 4.962 4.340 -0.004 0.000 0.278 47 L C -0.757 176.161 176.870 0.080 0.000 0.996 47 L CA -0.637 54.361 54.840 0.262 0.000 0.831 47 L CB 1.126 43.377 42.059 0.320 0.000 1.232 47 L HN 0.480 nan 8.230 nan 0.000 0.413 48 K N 2.966 123.411 120.400 0.076 0.000 2.265 48 K HA 0.645 4.963 4.320 -0.004 0.000 0.267 48 K C -1.070 175.574 176.600 0.074 0.000 0.994 48 K CA -0.087 56.115 56.287 -0.141 0.000 0.860 48 K CB 1.203 33.430 32.500 -0.455 0.000 1.099 48 K HN 0.670 nan 8.250 nan 0.000 0.448 49 T N 3.636 118.225 114.554 0.058 0.000 2.779 49 T HA 0.483 4.831 4.350 -0.004 0.000 0.280 49 T C -1.026 173.662 174.700 -0.019 0.000 0.987 49 T CA -0.662 61.497 62.100 0.099 0.000 0.966 49 T CB 1.140 70.132 68.868 0.206 0.000 0.933 49 T HN 0.292 nan 8.240 nan 0.000 0.442 50 V N 3.401 123.272 119.914 -0.071 0.000 2.540 50 V HA 0.410 4.528 4.120 -0.004 0.000 0.302 50 V C -0.157 175.885 176.094 -0.086 0.000 1.035 50 V CA -1.019 61.244 62.300 -0.062 0.000 0.873 50 V CB 1.945 33.747 31.823 -0.035 0.000 0.992 50 V HN 0.761 nan 8.190 nan 0.000 0.428 51 Q N 3.895 123.661 119.800 -0.057 0.000 2.296 51 Q HA 0.406 4.744 4.340 -0.004 0.000 0.263 51 Q C -0.907 175.067 176.000 -0.044 0.000 1.026 51 Q CA 0.402 56.174 55.803 -0.052 0.000 0.912 51 Q CB 0.581 29.301 28.738 -0.030 0.000 1.198 51 Q HN 0.663 nan 8.270 nan 0.000 0.407 52 L N 3.703 124.895 121.223 -0.052 0.000 2.421 52 L HA 0.342 4.680 4.340 -0.004 0.000 0.263 52 L C 1.340 178.196 176.870 -0.023 0.000 1.122 52 L CA -0.832 53.986 54.840 -0.036 0.000 0.804 52 L CB 0.651 42.686 42.059 -0.042 0.000 1.150 52 L HN 0.648 nan 8.230 nan 0.000 0.457 53 R N 1.751 122.242 120.500 -0.015 0.000 2.105 53 R HA -0.166 4.172 4.340 -0.004 0.000 0.239 53 R C 1.606 177.901 176.300 -0.009 0.000 1.135 53 R CA 1.687 57.781 56.100 -0.010 0.000 0.967 53 R CB -0.616 29.681 30.300 -0.006 0.000 0.861 53 R HN 0.783 nan 8.270 nan 0.000 0.442 54 N N -0.939 117.755 118.700 -0.010 0.000 2.515 54 N HA 0.064 4.802 4.740 -0.004 0.000 0.191 54 N C 0.891 176.396 175.510 -0.008 0.000 1.182 54 N CA 0.953 53.998 53.050 -0.007 0.000 0.879 54 N CB 0.080 38.563 38.487 -0.006 0.000 0.984 54 N HN 0.285 nan 8.380 nan 0.000 0.453 55 G N -0.945 107.848 108.800 -0.012 0.000 2.217 55 G HA2 -0.297 3.661 3.960 -0.004 0.000 0.246 55 G HA3 -0.297 3.661 3.960 -0.004 0.000 0.246 55 G C -0.084 174.804 174.900 -0.019 0.000 0.990 55 G CA 0.001 45.094 45.100 -0.012 0.000 0.627 55 G HN 0.484 nan 8.290 nan 0.000 0.522 56 N N 0.085 118.768 118.700 -0.028 0.000 2.424 56 N HA 0.599 5.337 4.740 -0.004 0.000 0.257 56 N C 0.332 175.787 175.510 -0.091 0.000 1.250 56 N CA -0.074 52.950 53.050 -0.044 0.000 0.946 56 N CB 0.598 39.061 38.487 -0.040 0.000 1.175 56 N HN 0.325 nan 8.380 nan 0.000 0.477 57 L N 0.922 122.050 121.223 -0.159 0.000 2.307 57 L HA 0.348 4.686 4.340 -0.004 0.000 0.284 57 L C 0.479 177.033 176.870 -0.527 0.000 1.023 57 L CA -0.626 54.016 54.840 -0.331 0.000 0.810 57 L CB 1.408 43.239 42.059 -0.380 0.000 1.231 57 L HN 0.406 nan 8.230 nan 0.000 0.423 58 Q N 2.916 122.458 119.800 -0.429 0.000 2.256 58 Q HA 0.407 4.744 4.340 -0.004 0.000 0.257 58 Q C -1.913 173.873 176.000 -0.357 0.000 0.936 58 Q CA -0.568 55.051 55.803 -0.306 0.000 0.903 58 Q CB 1.580 30.256 28.738 -0.103 0.000 1.263 58 Q HN 0.462 nan 8.270 nan 0.000 0.440 59 Y N 1.192 121.543 120.300 0.085 0.000 2.485 59 Y HA 0.449 4.997 4.550 -0.004 0.000 0.345 59 Y C -0.535 175.455 175.900 0.150 0.000 0.998 59 Y CA -0.993 57.170 58.100 0.106 0.000 1.059 59 Y CB 2.098 40.616 38.460 0.097 0.000 1.234 59 Y HN 0.572 nan 8.280 nan 0.000 0.461 60 D N 3.288 123.919 120.400 0.386 0.000 2.620 60 D HA 0.374 5.011 4.640 -0.004 0.000 0.252 60 D C -1.238 175.315 176.300 0.421 0.000 1.207 60 D CA -0.294 53.955 54.000 0.415 0.000 0.884 60 D CB 2.265 43.398 40.800 0.555 0.000 1.262 60 D HN 0.410 nan 8.370 nan 0.000 0.552 61 L N 3.425 124.826 121.223 0.296 0.000 2.287 61 L HA 0.314 4.652 4.340 -0.004 0.000 0.287 61 L C -0.145 176.890 176.870 0.276 0.000 1.022 61 L CA -0.544 54.482 54.840 0.310 0.000 0.814 61 L CB 1.164 43.346 42.059 0.205 0.000 1.217 61 L HN 0.266 nan 8.230 nan 0.000 0.420 62 H N 3.764 123.139 119.070 0.507 0.000 2.505 62 H HA 0.282 4.836 4.556 -0.004 0.000 0.338 62 H C -1.251 174.346 175.328 0.448 0.000 1.057 62 H CA -0.625 55.701 56.048 0.464 0.000 1.202 62 H CB 1.696 31.789 29.762 0.552 0.000 1.466 62 H HN 0.432 nan 8.280 nan 0.000 0.499 63 Y N 0.374 120.852 120.300 0.296 0.000 2.342 63 Y HA 0.250 4.798 4.550 -0.004 0.000 0.338 63 Y C -0.719 175.303 175.900 0.203 0.000 0.965 63 Y CA -1.841 56.425 58.100 0.276 0.000 1.159 63 Y CB 0.297 38.875 38.460 0.197 0.000 1.157 63 Y HN 0.518 nan 8.280 nan 0.000 0.486 64 W N 6.968 128.320 121.300 0.087 0.000 2.331 64 W HA 0.644 5.302 4.660 -0.003 0.000 0.306 64 W C -1.578 174.960 176.519 0.033 0.000 1.162 64 W CA -1.059 56.199 57.345 -0.145 0.000 1.232 64 W CB 0.917 30.166 29.460 -0.351 0.000 1.235 64 W HN 0.606 nan 8.180 nan 0.000 0.479 65 L N 7.786 128.657 121.223 -0.588 0.000 2.276 65 L HA 0.488 4.826 4.340 -0.004 0.000 0.286 65 L C 1.024 177.313 176.870 -0.969 0.000 1.024 65 L CA -0.989 53.563 54.840 -0.479 0.000 0.826 65 L CB 0.712 42.601 42.059 -0.283 0.000 1.211 65 L HN 0.603 nan 8.230 nan 0.000 0.422 66 G N 1.025 109.427 108.800 -0.664 0.000 2.491 66 G HA2 -0.060 3.898 3.960 -0.004 0.000 0.242 66 G HA3 -0.060 3.898 3.960 -0.004 0.000 0.242 66 G C 0.725 175.441 174.900 -0.307 0.000 1.266 66 G CA -0.269 44.499 45.100 -0.553 0.000 0.844 66 G HN 0.755 nan 8.290 nan 0.000 0.571 67 N N 0.544 119.088 118.700 -0.260 0.000 2.192 67 N HA -0.132 4.606 4.740 -0.004 0.000 0.188 67 N C 1.591 177.062 175.510 -0.066 0.000 1.013 67 N CA 1.634 54.598 53.050 -0.144 0.000 0.863 67 N CB 0.134 38.559 38.487 -0.102 0.000 0.990 67 N HN 0.622 nan 8.380 nan 0.000 0.430 68 E N -0.806 119.379 120.200 -0.025 0.000 2.558 68 E HA 0.167 4.515 4.350 -0.004 0.000 0.205 68 E C -0.230 176.379 176.600 0.014 0.000 1.006 68 E CA -0.333 56.071 56.400 0.006 0.000 0.961 68 E CB 0.024 29.744 29.700 0.032 0.000 1.044 68 E HN 0.442 nan 8.360 nan 0.000 0.465 69 C N 0.677 119.979 119.300 0.003 0.000 2.652 69 C HA 0.569 5.027 4.460 -0.004 0.000 0.412 69 C C 1.153 176.137 174.990 -0.009 0.000 1.294 69 C CA -1.194 57.830 59.018 0.009 0.000 2.127 69 C CB 0.251 28.005 27.740 0.023 0.000 2.691 69 C HN 0.355 nan 8.230 nan 0.000 0.615 70 S N 1.888 117.573 115.700 -0.025 0.000 2.614 70 S HA 0.160 4.628 4.470 -0.004 0.000 0.265 70 S C 0.836 175.421 174.600 -0.025 0.000 1.303 70 S CA -0.104 58.089 58.200 -0.012 0.000 1.000 70 S CB 0.772 63.959 63.200 -0.022 0.000 0.935 70 S HN 0.967 nan 8.310 nan 0.000 0.551 71 Q N 0.774 120.610 119.800 0.060 0.000 2.181 71 Q HA -0.211 4.127 4.340 -0.004 0.000 0.205 71 Q C 1.565 177.537 176.000 -0.046 0.000 0.980 71 Q CA 2.007 57.859 55.803 0.081 0.000 0.862 71 Q CB -0.286 28.597 28.738 0.242 0.000 0.905 71 Q HN 0.920 nan 8.270 nan 0.000 0.429 72 D N -0.552 119.635 120.400 -0.356 0.000 2.178 72 D HA -0.200 4.438 4.640 -0.004 0.000 0.202 72 D C 1.141 177.219 176.300 -0.369 0.000 0.974 72 D CA 1.095 54.727 54.000 -0.614 0.000 0.841 72 D CB -0.195 39.707 40.800 -1.496 0.000 0.953 72 D HN 0.443 nan 8.370 nan 0.000 0.478 73 E N 0.743 120.771 120.200 -0.287 0.000 2.076 73 E HA -0.103 4.245 4.350 -0.004 0.000 0.190 73 E C 2.447 179.018 176.600 -0.049 0.000 0.979 73 E CA 1.351 57.655 56.400 -0.159 0.000 0.807 73 E CB 0.070 29.700 29.700 -0.117 0.000 0.761 73 E HN 0.391 nan 8.360 nan 0.000 0.454 74 S N 0.435 116.116 115.700 -0.030 0.000 2.371 74 S HA -0.058 4.410 4.470 -0.004 0.000 0.224 74 S C 2.234 176.832 174.600 -0.003 0.000 1.029 74 S CA 0.851 59.066 58.200 0.024 0.000 0.978 74 S CB -0.672 62.538 63.200 0.018 0.000 0.833 74 S HN 0.302 nan 8.310 nan 0.000 0.466 75 G N 1.649 110.426 108.800 -0.039 0.000 2.418 75 G HA2 0.059 4.017 3.960 -0.004 0.000 0.217 75 G HA3 0.059 4.017 3.960 -0.004 0.000 0.217 75 G C 1.648 176.463 174.900 -0.142 0.000 1.158 75 G CA 0.824 45.887 45.100 -0.062 0.000 0.771 75 G HN 0.755 nan 8.290 nan 0.000 0.545 76 A N 1.027 123.740 122.820 -0.178 0.000 1.929 76 A HA 0.378 4.696 4.320 -0.004 0.000 0.216 76 A C 2.789 180.183 177.584 -0.317 0.000 1.176 76 A CA 1.975 53.775 52.037 -0.396 0.000 0.628 76 A CB -0.672 18.116 19.000 -0.353 0.000 0.816 76 A HN 0.725 nan 8.150 nan 0.000 0.444 77 A N 0.014 122.819 122.820 -0.026 0.000 1.902 77 A HA 0.151 4.469 4.320 -0.004 0.000 0.217 77 A C 2.485 179.997 177.584 -0.120 0.000 1.181 77 A CA 2.073 54.192 52.037 0.137 0.000 0.623 77 A CB -0.951 18.200 19.000 0.252 0.000 0.818 77 A HN 0.982 nan 8.150 nan 0.000 0.443 78 A N -0.100 122.538 122.820 -0.303 0.000 1.873 78 A HA -0.055 4.263 4.320 -0.004 0.000 0.215 78 A C 2.124 179.483 177.584 -0.374 0.000 1.186 78 A CA 1.518 53.181 52.037 -0.624 0.000 0.616 78 A CB -0.600 18.172 19.000 -0.379 0.000 0.823 78 A HN 0.476 nan 8.150 nan 0.000 0.442 79 I N -1.644 118.770 120.570 -0.260 0.000 2.226 79 I HA -0.221 3.947 4.170 -0.004 0.000 0.245 79 I C 2.171 178.238 176.117 -0.085 0.000 1.100 79 I CA 1.104 62.284 61.300 -0.199 0.000 1.374 79 I CB -0.355 37.490 38.000 -0.258 0.000 1.057 79 I HN 0.250 nan 8.210 nan 0.000 0.413 80 F N 1.014 120.914 119.950 -0.083 0.000 2.161 80 F HA -0.213 4.313 4.527 -0.003 0.000 0.300 80 F C 2.715 178.453 175.800 -0.104 0.000 1.089 80 F CA 1.441 59.407 58.000 -0.056 0.000 1.282 80 F CB -1.519 37.437 39.000 -0.074 0.000 1.010 80 F HN 0.028 nan 8.300 nan 0.000 0.485 81 T N -0.324 114.256 114.554 0.042 0.000 2.708 81 T HA -0.124 4.224 4.350 -0.004 0.000 0.266 81 T C 2.341 177.023 174.700 -0.031 0.000 1.037 81 T CA 1.475 63.556 62.100 -0.032 0.000 1.146 81 T CB -0.568 68.199 68.868 -0.168 0.000 0.865 81 T HN 0.027 nan 8.240 nan 0.000 0.435 82 V N 1.604 121.489 119.914 -0.049 0.000 2.343 82 V HA -0.217 3.901 4.120 -0.004 0.000 0.247 82 V C 2.593 178.714 176.094 0.045 0.000 1.051 82 V CA 1.670 63.962 62.300 -0.014 0.000 1.036 82 V CB -0.704 31.099 31.823 -0.034 0.000 0.654 82 V HN 0.525 nan 8.190 nan 0.000 0.451 83 Q N -0.551 119.310 119.800 0.103 0.000 2.084 83 Q HA -0.154 4.184 4.340 -0.004 0.000 0.202 83 Q C 2.335 178.483 176.000 0.247 0.000 0.978 83 Q CA 1.503 57.443 55.803 0.228 0.000 0.844 83 Q CB -0.227 28.736 28.738 0.374 0.000 0.898 83 Q HN 0.530 nan 8.270 nan 0.000 0.426 84 L N 0.586 121.799 121.223 -0.018 0.000 2.027 84 L HA -0.209 4.129 4.340 -0.004 0.000 0.206 84 L C 2.241 179.054 176.870 -0.095 0.000 1.074 84 L CA 1.106 55.749 54.840 -0.327 0.000 0.745 84 L CB -0.328 41.413 42.059 -0.530 0.000 0.898 84 L HN 0.250 nan 8.230 nan 0.000 0.433 85 D N 0.150 120.528 120.400 -0.037 0.000 2.092 85 D HA -0.276 4.362 4.640 -0.004 0.000 0.193 85 D C 1.763 178.091 176.300 0.047 0.000 0.994 85 D CA 1.741 55.742 54.000 0.002 0.000 0.828 85 D CB -0.035 40.777 40.800 0.020 0.000 0.963 85 D HN 0.263 nan 8.370 nan 0.000 0.450 86 D N -1.778 118.670 120.400 0.079 0.000 2.123 86 D HA -0.228 4.410 4.640 -0.004 0.000 0.196 86 D C 1.997 178.375 176.300 0.131 0.000 0.992 86 D CA 0.985 55.044 54.000 0.098 0.000 0.833 86 D CB -0.311 40.555 40.800 0.110 0.000 0.954 86 D HN 0.311 nan 8.370 nan 0.000 0.455 87 Y N 0.298 120.633 120.300 0.059 0.000 2.242 87 Y HA 0.045 4.592 4.550 -0.004 0.000 0.291 87 Y C 1.305 177.212 175.900 0.012 0.000 1.137 87 Y CA 1.093 59.241 58.100 0.079 0.000 1.181 87 Y CB 0.103 38.669 38.460 0.176 0.000 0.989 87 Y HN -0.001 nan 8.280 nan 0.000 0.527 88 L N 1.253 122.541 121.223 0.107 0.000 2.715 88 L HA 0.020 4.358 4.340 -0.004 0.000 0.238 88 L C 0.213 177.118 176.870 0.057 0.000 1.212 88 L CA 0.246 55.092 54.840 0.011 0.000 1.017 88 L CB -0.694 41.224 42.059 -0.234 0.000 1.269 88 L HN 0.331 nan 8.230 nan 0.000 0.452 89 N N 0.504 119.220 118.700 0.028 0.000 2.741 89 N HA -0.217 4.521 4.740 -0.004 0.000 0.251 89 N C 1.115 176.662 175.510 0.061 0.000 1.112 89 N CA 0.956 54.028 53.050 0.036 0.000 0.750 89 N CB -1.206 37.304 38.487 0.039 0.000 1.119 89 N HN 0.667 nan 8.380 nan 0.000 0.561 90 G N -0.138 108.703 108.800 0.068 0.000 2.160 90 G HA2 -0.390 3.568 3.960 -0.004 0.000 0.251 90 G HA3 -0.390 3.568 3.960 -0.004 0.000 0.251 90 G C 0.878 175.839 174.900 0.102 0.000 1.008 90 G CA 0.770 45.913 45.100 0.071 0.000 0.724 90 G HN 0.585 nan 8.290 nan 0.000 0.514 91 R N -0.049 120.552 120.500 0.168 0.000 2.307 91 R HA 0.417 4.754 4.340 -0.004 0.000 0.199 91 R C 1.735 178.186 176.300 0.251 0.000 1.000 91 R CA 0.762 56.990 56.100 0.213 0.000 1.023 91 R CB 0.118 30.598 30.300 0.301 0.000 0.908 91 R HN 0.613 nan 8.270 nan 0.000 0.473 92 A N 0.541 123.510 122.820 0.249 0.000 2.264 92 A HA 0.493 4.811 4.320 -0.004 0.000 0.304 92 A C -0.321 177.331 177.584 0.114 0.000 1.100 92 A CA -0.460 51.716 52.037 0.231 0.000 0.839 92 A CB 1.063 20.180 19.000 0.196 0.000 1.121 92 A HN -0.008 nan 8.150 nan 0.000 0.496 93 V N 1.511 121.479 119.914 0.091 0.000 2.459 93 V HA 0.286 4.404 4.120 -0.004 0.000 0.295 93 V C -0.202 175.766 176.094 -0.210 0.000 1.029 93 V CA -0.401 61.865 62.300 -0.057 0.000 0.874 93 V CB 1.354 33.157 31.823 -0.033 0.000 0.985 93 V HN 0.969 nan 8.190 nan 0.000 0.438 94 Q N 3.368 123.018 119.800 -0.251 0.000 2.256 94 Q HA 0.542 4.880 4.340 -0.004 0.000 0.254 94 Q C -1.305 174.448 176.000 -0.411 0.000 0.916 94 Q CA -0.440 55.258 55.803 -0.176 0.000 0.932 94 Q CB 1.420 30.173 28.738 0.025 0.000 1.207 94 Q HN 0.763 nan 8.270 nan 0.000 0.426 95 H N 0.515 119.552 119.070 -0.055 0.000 2.609 95 H HA 0.344 4.898 4.556 -0.004 0.000 0.344 95 H C -0.999 174.131 175.328 -0.329 0.000 1.040 95 H CA -0.793 55.158 56.048 -0.161 0.000 1.216 95 H CB 1.491 31.068 29.762 -0.309 0.000 1.529 95 H HN 0.374 nan 8.280 nan 0.000 0.519 96 R N 2.561 122.848 120.500 -0.355 0.000 2.229 96 R HA 0.197 4.535 4.340 -0.004 0.000 0.328 96 R C -0.920 175.108 176.300 -0.453 0.000 1.009 96 R CA -0.553 55.030 56.100 -0.861 0.000 0.864 96 R CB 0.574 30.534 30.300 -0.568 0.000 1.085 96 R HN 0.604 nan 8.270 nan 0.000 0.453 97 E N 4.707 124.612 120.200 -0.491 0.000 2.141 97 E HA 0.177 4.525 4.350 -0.004 0.000 0.259 97 E C -0.809 175.481 176.600 -0.517 0.000 0.883 97 E CA -0.643 55.516 56.400 -0.402 0.000 0.744 97 E CB 2.017 31.387 29.700 -0.550 0.000 1.150 97 E HN 0.318 nan 8.360 nan 0.000 0.420 98 V N 2.910 122.599 119.914 -0.374 0.000 2.465 98 V HA 0.084 4.202 4.120 -0.004 0.000 0.279 98 V C 0.734 176.626 176.094 -0.337 0.000 1.045 98 V CA -0.636 61.426 62.300 -0.397 0.000 0.938 98 V CB 1.447 33.129 31.823 -0.235 0.000 0.986 98 V HN 0.627 nan 8.190 nan 0.000 0.467 99 Q N 2.907 122.338 119.800 -0.615 0.000 2.308 99 Q HA 0.190 4.528 4.340 -0.004 0.000 0.313 99 Q C 1.218 177.225 176.000 0.013 0.000 1.075 99 Q CA 1.280 56.876 55.803 -0.345 0.000 0.995 99 Q CB 0.109 28.532 28.738 -0.526 0.000 1.107 99 Q HN 1.207 nan 8.270 nan 0.000 0.380 100 G N 3.432 112.302 108.800 0.117 0.000 2.217 100 G HA2 -0.277 3.681 3.960 -0.004 0.000 0.246 100 G HA3 -0.277 3.681 3.960 -0.004 0.000 0.246 100 G C 0.069 174.713 174.900 -0.427 0.000 0.990 100 G CA 0.198 45.240 45.100 -0.097 0.000 0.627 100 G HN 0.643 nan 8.290 nan 0.000 0.522 101 F N 1.455 121.394 119.950 -0.018 0.000 2.815 101 F HA 0.425 4.950 4.527 -0.003 0.000 0.335 101 F C 0.588 176.366 175.800 -0.036 0.000 1.179 101 F CA -0.797 57.184 58.000 -0.033 0.000 1.204 101 F CB 0.631 39.589 39.000 -0.069 0.000 1.050 101 F HN 0.023 nan 8.300 nan 0.000 0.510 102 E N 1.014 121.286 120.200 0.120 0.000 2.413 102 E HA 0.170 4.518 4.350 -0.004 0.000 0.263 102 E C 0.620 177.283 176.600 0.104 0.000 1.015 102 E CA -0.032 56.420 56.400 0.087 0.000 0.916 102 E CB 0.434 30.257 29.700 0.206 0.000 0.947 102 E HN 0.250 nan 8.360 nan 0.000 0.440 103 S N 1.524 117.279 115.700 0.093 0.000 2.593 103 S HA 0.298 4.765 4.470 -0.004 0.000 0.269 103 S C 1.153 175.786 174.600 0.056 0.000 1.334 103 S CA -0.314 57.931 58.200 0.076 0.000 1.015 103 S CB 1.469 64.711 63.200 0.070 0.000 0.912 103 S HN 0.597 nan 8.310 nan 0.000 0.541 104 A N 2.108 124.937 122.820 0.016 0.000 1.933 104 A HA -0.022 4.295 4.320 -0.004 0.000 0.218 104 A C 2.250 179.774 177.584 -0.099 0.000 1.175 104 A CA 2.037 54.061 52.037 -0.021 0.000 0.628 104 A CB -1.848 17.142 19.000 -0.016 0.000 0.814 104 A HN 0.901 nan 8.150 nan 0.000 0.444 105 T N -0.789 113.689 114.554 -0.127 0.000 2.652 105 T HA -0.167 4.181 4.350 -0.004 0.000 0.267 105 T C 1.613 175.871 174.700 -0.736 0.000 1.039 105 T CA 1.699 63.625 62.100 -0.290 0.000 1.153 105 T CB -0.423 68.340 68.868 -0.175 0.000 0.863 105 T HN 0.492 nan 8.240 nan 0.000 0.428 106 F N 1.657 121.163 119.950 -0.740 0.000 2.069 106 F HA -0.048 4.477 4.527 -0.003 0.000 0.298 106 F C 2.008 177.541 175.800 -0.445 0.000 1.113 106 F CA 1.204 58.685 58.000 -0.865 0.000 1.214 106 F CB -0.513 38.281 39.000 -0.344 0.000 0.978 106 F HN 0.044 nan 8.300 nan 0.000 0.474 107 L N -0.137 121.030 121.223 -0.092 0.000 2.079 107 L HA -0.180 4.157 4.340 -0.004 0.000 0.210 107 L C 2.703 179.511 176.870 -0.103 0.000 1.081 107 L CA 1.289 56.133 54.840 0.008 0.000 0.752 107 L CB -1.616 40.472 42.059 0.049 0.000 0.896 107 L HN 0.355 nan 8.230 nan 0.000 0.433 108 G N -1.214 107.436 108.800 -0.251 0.000 2.498 108 G HA2 -0.256 3.701 3.960 -0.004 0.000 0.219 108 G HA3 -0.256 3.701 3.960 -0.004 0.000 0.219 108 G C 1.137 175.913 174.900 -0.207 0.000 1.119 108 G CA 0.237 45.215 45.100 -0.205 0.000 0.766 108 G HN 0.300 nan 8.290 nan 0.000 0.552 109 Y N -0.412 119.623 120.300 -0.442 0.000 2.561 109 Y HA 0.275 4.822 4.550 -0.004 0.000 0.291 109 Y C 0.282 175.585 175.900 -0.995 0.000 1.141 109 Y CA -1.118 56.513 58.100 -0.783 0.000 1.303 109 Y CB -0.291 37.438 38.460 -1.218 0.000 1.015 109 Y HN 0.111 nan 8.280 nan 0.000 0.547 110 F N -0.498 119.395 119.950 -0.095 0.000 2.359 110 F HA 0.461 4.986 4.527 -0.004 0.000 0.369 110 F C 1.136 176.890 175.800 -0.076 0.000 1.084 110 F CA -0.999 56.945 58.000 -0.093 0.000 1.096 110 F CB 0.486 39.407 39.000 -0.130 0.000 1.335 110 F HN -0.180 nan 8.300 nan 0.000 0.457 111 K N 0.293 120.712 120.400 0.031 0.000 2.103 111 K HA -0.128 4.190 4.320 -0.004 0.000 0.207 111 K C 1.547 178.158 176.600 0.018 0.000 1.048 111 K CA 2.154 58.446 56.287 0.008 0.000 0.930 111 K CB -0.721 31.771 32.500 -0.012 0.000 0.716 111 K HN 0.534 nan 8.250 nan 0.000 0.444 112 S N -0.480 115.241 115.700 0.035 0.000 2.614 112 S HA 0.452 4.919 4.470 -0.004 0.000 0.230 112 S C 1.007 175.606 174.600 -0.002 0.000 0.952 112 S CA 0.035 58.239 58.200 0.007 0.000 0.949 112 S CB -0.474 62.723 63.200 -0.005 0.000 0.786 112 S HN 1.252 nan 8.310 nan 0.000 0.478 113 G N 1.610 110.430 108.800 0.033 0.000 2.750 113 G HA2 -0.217 3.741 3.960 -0.004 0.000 0.228 113 G HA3 -0.217 3.741 3.960 -0.004 0.000 0.228 113 G C -0.688 174.160 174.900 -0.086 0.000 1.367 113 G CA -0.783 44.311 45.100 -0.011 0.000 0.871 113 G HN 0.367 nan 8.290 nan 0.000 0.560 114 L N 0.133 121.244 121.223 -0.187 0.000 2.325 114 L HA 0.605 4.943 4.340 -0.004 0.000 0.279 114 L C 0.704 177.416 176.870 -0.263 0.000 1.054 114 L CA -0.719 53.959 54.840 -0.270 0.000 0.804 114 L CB 1.731 43.630 42.059 -0.267 0.000 1.200 114 L HN 0.599 nan 8.230 nan 0.000 0.436 115 K N 2.915 123.192 120.400 -0.205 0.000 2.414 115 K HA 0.274 4.592 4.320 -0.004 0.000 0.251 115 K C -1.181 175.405 176.600 -0.022 0.000 1.037 115 K CA -0.638 55.557 56.287 -0.154 0.000 0.980 115 K CB 0.523 32.924 32.500 -0.165 0.000 1.280 115 K HN 0.296 nan 8.250 nan 0.000 0.451 116 Y N 2.059 122.320 120.300 -0.065 0.000 2.480 116 Y HA 0.118 4.666 4.550 -0.003 0.000 0.338 116 Y C 0.381 176.248 175.900 -0.054 0.000 1.220 116 Y CA -0.168 57.930 58.100 -0.004 0.000 1.430 116 Y CB 0.611 39.120 38.460 0.080 0.000 1.311 116 Y HN 0.298 nan 8.280 nan 0.000 0.575 117 K N 2.668 123.125 120.400 0.094 0.000 2.507 117 K HA 0.290 4.607 4.320 -0.004 0.000 0.251 117 K C -0.674 176.044 176.600 0.198 0.000 0.943 117 K CA -1.177 55.102 56.287 -0.012 0.000 0.794 117 K CB 2.017 34.221 32.500 -0.492 0.000 1.188 117 K HN 0.312 nan 8.250 nan 0.000 0.428 118 K N 1.355 121.882 120.400 0.212 0.000 2.295 118 K HA 0.385 4.702 4.320 -0.004 0.000 0.270 118 K C 0.730 177.539 176.600 0.350 0.000 1.011 118 K CA 0.529 56.957 56.287 0.236 0.000 0.953 118 K CB 0.964 33.558 32.500 0.158 0.000 0.956 118 K HN 0.920 nan 8.250 nan 0.000 0.477 119 G N -0.076 108.892 108.800 0.281 0.000 2.472 119 G HA2 0.251 4.209 3.960 -0.004 0.000 0.205 119 G HA3 0.251 4.209 3.960 -0.004 0.000 0.205 119 G C -0.098 174.839 174.900 0.063 0.000 1.270 119 G CA 0.039 45.243 45.100 0.173 0.000 0.974 119 G HN 1.084 nan 8.290 nan 0.000 0.542 120 G N -2.767 105.794 108.800 -0.399 0.000 2.357 120 G HA2 0.545 4.502 3.960 -0.004 0.000 0.289 120 G HA3 0.545 4.502 3.960 -0.004 0.000 0.289 120 G C -0.404 174.228 174.900 -0.447 0.000 1.302 120 G CA 0.636 45.327 45.100 -0.682 0.000 0.936 120 G HN 2.171 nan 8.290 nan 0.000 0.513 121 V N 0.712 120.425 119.914 -0.334 0.000 2.775 121 V HA 0.655 4.773 4.120 -0.004 0.000 0.299 121 V C 1.193 177.197 176.094 -0.149 0.000 1.062 121 V CA 0.637 62.810 62.300 -0.211 0.000 1.063 121 V CB 0.864 32.588 31.823 -0.164 0.000 0.994 121 V HN 2.295 nan 8.190 nan 0.000 0.483 122 A N 4.884 127.635 122.820 -0.116 0.000 2.425 122 A HA 0.444 4.762 4.320 -0.004 0.000 0.242 122 A C 0.712 178.225 177.584 -0.118 0.000 1.077 122 A CA 0.669 52.652 52.037 -0.090 0.000 0.781 122 A CB 0.188 19.154 19.000 -0.057 0.000 1.020 122 A HN 1.438 nan 8.150 nan 0.000 0.494 123 S N 0.477 116.113 115.700 -0.107 0.000 2.559 123 S HA 0.243 4.711 4.470 -0.004 0.000 0.282 123 S C 1.413 175.879 174.600 -0.223 0.000 1.336 123 S CA 0.228 58.319 58.200 -0.182 0.000 1.037 123 S CB 0.430 63.588 63.200 -0.070 0.000 0.853 123 S HN 1.287 nan 8.310 nan 0.000 0.523 124 G N 3.156 111.659 108.800 -0.494 0.000 2.880 124 G HA2 0.144 4.102 3.960 -0.004 0.000 0.209 124 G HA3 0.144 4.102 3.960 -0.004 0.000 0.209 124 G C 0.349 175.206 174.900 -0.071 0.000 1.157 124 G CA -0.235 44.577 45.100 -0.480 0.000 0.779 124 G HN 0.541 nan 8.290 nan 0.000 0.539 125 F N 0.000 119.916 119.950 -0.057 0.000 2.286 125 F HA 0.000 4.525 4.527 -0.003 0.000 0.279 125 F CA 0.000 58.065 58.000 0.108 0.000 1.383 125 F CB 0.000 39.035 39.000 0.059 0.000 1.145 125 F HN 0.000 nan 8.300 nan 0.000 0.574