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 2of8_1_A DATA FIRST_RESID 3 DATA SEQUENCE KcSLTGKWTN NLGSIMTIRA VNSRGEFTGT YLTAVAANPG NITLSPLLGI DATA SEQUENCE QHKRASQPTF GFTVHWNFSE STTVFTGQcF IDRNGKEVLK TMWLLRSSVN DATA SEQUENCE DISYDWKATR VGYNNFTRLS 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.631 176.600 0.052 0.000 0.988 3 K CA 0.000 56.313 56.287 0.044 0.000 0.838 3 K CB 0.000 32.520 32.500 0.034 0.000 1.064 4 c N 3.356 121.993 118.600 0.062 0.000 2.464 4 c HA 0.607 5.177 4.570 0.000 0.000 0.370 4 c C 0.275 174.403 174.090 0.063 0.000 1.267 4 c CA 0.082 56.460 56.329 0.082 0.000 1.781 4 c CB -0.569 41.992 42.510 0.085 0.000 2.431 4 c HN 0.633 nan 8.230 nan 0.000 0.556 5 S N 3.820 119.566 115.700 0.078 0.000 2.549 5 S HA 0.593 5.063 4.470 0.000 0.000 0.297 5 S C 0.653 175.316 174.600 0.104 0.000 1.115 5 S CA -0.740 57.487 58.200 0.045 0.000 1.059 5 S CB 0.972 64.184 63.200 0.020 0.000 1.046 5 S HN 0.770 nan 8.310 nan 0.000 0.506 6 L N 2.082 123.280 121.223 -0.042 0.000 2.357 6 L HA 0.155 4.495 4.340 0.000 0.000 0.211 6 L C 0.947 177.824 176.870 0.012 0.000 1.075 6 L CA 0.265 55.026 54.840 -0.132 0.000 0.830 6 L CB -0.392 41.272 42.059 -0.657 0.000 0.996 6 L HN 0.557 nan 8.230 nan 0.000 0.467 7 T N 1.038 115.545 114.554 -0.080 0.000 2.905 7 T HA 0.379 4.729 4.350 0.000 0.000 0.299 7 T C 0.458 175.133 174.700 -0.042 0.000 1.024 7 T CA 1.006 63.063 62.100 -0.071 0.000 1.151 7 T CB 0.590 69.416 68.868 -0.069 0.000 0.987 7 T HN 0.597 nan 8.240 nan 0.000 0.535 8 G N 2.718 111.480 108.800 -0.063 0.000 2.316 8 G HA2 0.047 4.007 3.960 0.000 0.000 0.349 8 G HA3 0.047 4.007 3.960 0.000 0.000 0.349 8 G C -1.543 173.251 174.900 -0.175 0.000 1.274 8 G CA -1.046 43.955 45.100 -0.165 0.000 1.018 8 G HN 0.668 nan 8.290 nan 0.000 0.486 9 K N -0.637 119.576 120.400 -0.311 0.000 2.164 9 K HA 0.625 4.945 4.320 0.000 0.000 0.258 9 K C -1.284 175.082 176.600 -0.389 0.000 0.951 9 K CA -0.385 55.777 56.287 -0.209 0.000 0.844 9 K CB 1.776 34.190 32.500 -0.143 0.000 1.099 9 K HN 0.462 nan 8.250 nan 0.000 0.435 10 W N 0.353 121.613 121.300 -0.066 0.000 3.033 10 W HA 0.306 4.966 4.660 0.000 0.000 0.336 10 W C -0.193 176.372 176.519 0.078 0.000 1.173 10 W CA -0.566 56.795 57.345 0.026 0.000 1.185 10 W CB 1.868 31.351 29.460 0.038 0.000 1.425 10 W HN 0.539 nan 8.180 nan 0.000 0.536 11 T N -0.282 114.481 114.554 0.347 0.000 2.908 11 T HA 0.672 5.022 4.350 0.000 0.000 0.290 11 T C -0.483 174.301 174.700 0.139 0.000 1.034 11 T CA -0.835 61.381 62.100 0.193 0.000 1.010 11 T CB 1.719 70.635 68.868 0.080 0.000 1.068 11 T HN 0.450 nan 8.240 nan 0.000 0.481 12 N N 0.547 119.179 118.700 -0.113 0.000 2.592 12 N HA 0.290 5.030 4.740 0.000 0.000 0.292 12 N C 0.973 176.400 175.510 -0.139 0.000 1.260 12 N CA -1.000 51.836 53.050 -0.358 0.000 0.910 12 N CB 0.349 38.214 38.487 -1.036 0.000 1.257 12 N HN 0.691 nan 8.380 nan 0.000 0.569 13 N N -0.113 118.518 118.700 -0.116 0.000 2.443 13 N HA -0.121 4.619 4.740 0.000 0.000 0.184 13 N C 0.863 176.358 175.510 -0.025 0.000 1.037 13 N CA 0.892 53.929 53.050 -0.021 0.000 0.896 13 N CB -0.236 38.273 38.487 0.037 0.000 0.959 13 N HN 0.579 nan 8.380 nan 0.000 0.442 14 L N -0.803 120.389 121.223 -0.051 0.000 2.558 14 L HA 0.255 4.596 4.340 0.000 0.000 0.225 14 L C 1.447 178.310 176.870 -0.011 0.000 1.128 14 L CA 0.466 55.293 54.840 -0.022 0.000 0.868 14 L CB -0.175 41.877 42.059 -0.011 0.000 1.006 14 L HN 0.365 nan 8.230 nan 0.000 0.454 15 G N -0.644 108.145 108.800 -0.019 0.000 2.175 15 G HA2 -0.257 3.703 3.960 0.000 0.000 0.244 15 G HA3 -0.257 3.703 3.960 0.000 0.000 0.244 15 G C 0.350 175.245 174.900 -0.007 0.000 0.982 15 G CA 0.200 45.295 45.100 -0.008 0.000 0.641 15 G HN 0.298 nan 8.290 nan 0.000 0.527 16 S N -0.000 115.696 115.700 -0.007 0.000 2.579 16 S HA 0.605 5.075 4.470 0.000 0.000 0.275 16 S C 0.474 175.032 174.600 -0.071 0.000 1.345 16 S CA 0.247 58.440 58.200 -0.012 0.000 1.031 16 S CB 1.066 64.314 63.200 0.080 0.000 0.892 16 S HN 0.430 nan 8.310 nan 0.000 0.529 17 I N 2.477 122.966 120.570 -0.136 0.000 2.509 17 I HA 0.480 4.650 4.170 0.000 0.000 0.293 17 I C -0.264 175.690 176.117 -0.272 0.000 1.020 17 I CA -0.542 60.692 61.300 -0.110 0.000 1.088 17 I CB 1.599 39.569 38.000 -0.049 0.000 1.267 17 I HN 0.603 nan 8.210 nan 0.000 0.430 18 M N 3.420 122.916 119.600 -0.173 0.000 2.572 18 M HA 0.685 5.165 4.480 0.000 0.000 0.299 18 M C -1.396 174.877 176.300 -0.046 0.000 1.205 18 M CA -0.398 54.773 55.300 -0.214 0.000 0.876 18 M CB 2.436 34.813 32.600 -0.371 0.000 1.728 18 M HN 0.287 nan 8.290 nan 0.000 0.458 19 T N 3.333 117.850 114.554 -0.061 0.000 2.809 19 T HA 0.648 4.998 4.350 0.000 0.000 0.284 19 T C -0.571 174.090 174.700 -0.065 0.000 0.992 19 T CA -0.443 61.636 62.100 -0.035 0.000 0.957 19 T CB 0.918 69.765 68.868 -0.034 0.000 0.942 19 T HN 0.585 nan 8.240 nan 0.000 0.439 20 I N 3.297 123.827 120.570 -0.066 0.000 2.377 20 I HA 0.463 4.633 4.170 0.000 0.000 0.293 20 I C 0.844 176.918 176.117 -0.071 0.000 0.987 20 I CA -0.937 60.290 61.300 -0.121 0.000 1.185 20 I CB 1.642 39.456 38.000 -0.311 0.000 1.341 20 I HN 0.402 nan 8.210 nan 0.000 0.455 21 R N 3.318 123.801 120.500 -0.028 0.000 2.542 21 R HA 0.644 4.984 4.340 0.000 0.000 0.227 21 R C 0.084 176.379 176.300 -0.009 0.000 1.257 21 R CA -0.814 55.278 56.100 -0.014 0.000 1.053 21 R CB 0.291 30.593 30.300 0.003 0.000 1.463 21 R HN 0.679 nan 8.270 nan 0.000 0.550 22 A N 0.890 123.711 122.820 0.002 0.000 2.511 22 A HA 0.203 4.523 4.320 0.000 0.000 0.242 22 A C -0.058 177.550 177.584 0.039 0.000 1.069 22 A CA -0.220 51.820 52.037 0.005 0.000 0.763 22 A CB 0.188 19.191 19.000 0.004 0.000 1.001 22 A HN 0.308 nan 8.150 nan 0.000 0.498 23 V N 4.620 124.554 119.914 0.032 0.000 2.432 23 V HA 0.187 4.307 4.120 0.000 0.000 0.275 23 V C 0.536 176.663 176.094 0.055 0.000 1.043 23 V CA -0.630 61.716 62.300 0.078 0.000 0.925 23 V CB 0.685 32.536 31.823 0.046 0.000 0.985 23 V HN 1.095 nan 8.190 nan 0.000 0.466 24 N N 3.615 122.351 118.700 0.060 0.000 2.366 24 N HA 0.093 4.833 4.740 0.000 0.000 0.277 24 N C 1.308 176.835 175.510 0.029 0.000 1.275 24 N CA -0.011 53.058 53.050 0.032 0.000 0.964 24 N CB 0.357 38.855 38.487 0.019 0.000 1.167 24 N HN 0.505 nan 8.380 nan 0.000 0.568 25 S N -1.482 114.228 115.700 0.018 0.000 2.481 25 S HA -0.001 4.470 4.470 0.000 0.000 0.231 25 S C 1.312 175.921 174.600 0.015 0.000 0.996 25 S CA 0.167 58.377 58.200 0.017 0.000 0.942 25 S CB -0.205 63.002 63.200 0.012 0.000 0.768 25 S HN 0.471 nan 8.310 nan 0.000 0.520 26 R N 0.903 121.408 120.500 0.009 0.000 2.299 26 R HA 0.215 4.555 4.340 0.000 0.000 0.197 26 R C 1.764 178.063 176.300 -0.001 0.000 0.971 26 R CA 0.692 56.790 56.100 -0.002 0.000 1.030 26 R CB -0.883 29.408 30.300 -0.015 0.000 0.932 26 R HN 0.675 nan 8.270 nan 0.000 0.477 27 G N 1.183 110.002 108.800 0.032 0.000 2.175 27 G HA2 -0.267 3.693 3.960 0.000 0.000 0.244 27 G HA3 -0.267 3.693 3.960 0.000 0.000 0.244 27 G C -0.204 174.770 174.900 0.124 0.000 0.982 27 G CA -0.021 45.125 45.100 0.077 0.000 0.641 27 G HN 0.394 nan 8.290 nan 0.000 0.527 28 E N -0.209 120.018 120.200 0.044 0.000 2.366 28 E HA 0.578 4.928 4.350 0.000 0.000 0.266 28 E C 0.049 176.689 176.600 0.068 0.000 1.051 28 E CA 0.030 56.407 56.400 -0.039 0.000 0.884 28 E CB 0.522 30.178 29.700 -0.074 0.000 1.006 28 E HN 0.652 nan 8.360 nan 0.000 0.417 29 F N -1.310 118.615 119.950 -0.042 0.000 2.631 29 F HA 0.613 5.140 4.527 0.000 0.000 0.308 29 F C -0.516 175.238 175.800 -0.076 0.000 1.097 29 F CA -0.986 56.974 58.000 -0.067 0.000 0.952 29 F CB 1.614 40.554 39.000 -0.099 0.000 1.307 29 F HN 0.252 nan 8.300 nan 0.000 0.450 30 T N -0.020 114.606 114.554 0.120 0.000 2.910 30 T HA 0.927 5.277 4.350 0.000 0.000 0.287 30 T C -0.401 174.343 174.700 0.074 0.000 1.050 30 T CA -0.068 62.054 62.100 0.037 0.000 1.011 30 T CB 1.546 70.405 68.868 -0.015 0.000 1.195 30 T HN 1.580 nan 8.240 nan 0.000 0.540 31 G N 0.359 109.166 108.800 0.011 0.000 2.341 31 G HA2 0.523 4.483 3.960 0.000 0.000 0.299 31 G HA3 0.523 4.483 3.960 0.000 0.000 0.299 31 G C -0.876 174.017 174.900 -0.013 0.000 1.274 31 G CA 0.043 45.134 45.100 -0.014 0.000 0.853 31 G HN 1.045 nan 8.290 nan 0.000 0.493 32 T N -2.850 111.700 114.554 -0.006 0.000 2.906 32 T HA 0.723 5.073 4.350 0.000 0.000 0.295 32 T C -1.734 173.017 174.700 0.084 0.000 1.075 32 T CA -0.745 61.383 62.100 0.045 0.000 1.005 32 T CB 2.478 71.374 68.868 0.047 0.000 1.136 32 T HN 1.117 nan 8.240 nan 0.000 0.498 33 Y N 1.101 121.421 120.300 0.033 0.000 2.354 33 Y HA 0.644 5.194 4.550 0.000 0.000 0.330 33 Y C -1.652 174.384 175.900 0.226 0.000 1.011 33 Y CA -1.512 56.651 58.100 0.104 0.000 1.099 33 Y CB 1.826 40.328 38.460 0.071 0.000 1.179 33 Y HN 0.800 nan 8.280 nan 0.000 0.442 34 L N 6.278 127.608 121.223 0.179 0.000 2.313 34 L HA 0.430 4.770 4.340 0.000 0.000 0.273 34 L C -0.076 176.947 176.870 0.256 0.000 1.028 34 L CA -0.088 54.891 54.840 0.231 0.000 0.871 34 L CB 0.987 43.096 42.059 0.084 0.000 1.242 34 L HN 0.689 nan 8.230 nan 0.000 0.434 35 T N 2.875 117.726 114.554 0.495 0.000 2.919 35 T HA 0.400 4.750 4.350 0.000 0.000 0.302 35 T C 1.313 176.089 174.700 0.127 0.000 1.031 35 T CA 0.297 62.631 62.100 0.389 0.000 1.127 35 T CB 1.193 70.244 68.868 0.304 0.000 0.952 35 T HN 0.763 nan 8.240 nan 0.000 0.540 36 A N 4.337 127.206 122.820 0.083 0.000 2.067 36 A HA 0.348 4.669 4.320 0.000 0.000 0.217 36 A C 0.879 178.450 177.584 -0.021 0.000 1.156 36 A CA 1.039 53.085 52.037 0.015 0.000 0.683 36 A CB -0.256 18.751 19.000 0.012 0.000 0.808 36 A HN 1.032 nan 8.150 nan 0.000 0.455 37 V N -5.270 114.625 119.914 -0.031 0.000 2.962 37 V HA 0.952 5.072 4.120 0.000 0.000 0.313 37 V C -0.483 175.538 176.094 -0.121 0.000 1.099 37 V CA -0.537 61.722 62.300 -0.068 0.000 0.971 37 V CB 1.093 32.885 31.823 -0.053 0.000 1.028 37 V HN 1.078 nan 8.190 nan 0.000 0.430 38 A N 1.801 124.552 122.820 -0.116 0.000 2.586 38 A HA 0.932 5.253 4.320 0.000 0.000 0.290 38 A C 0.758 178.291 177.584 -0.085 0.000 1.086 38 A CA -0.122 51.840 52.037 -0.125 0.000 0.665 38 A CB 0.773 19.741 19.000 -0.053 0.000 1.279 38 A HN 2.245 nan 8.150 nan 0.000 0.423 39 A N 0.189 122.962 122.820 -0.078 0.000 1.908 39 A HA -0.007 4.314 4.320 0.000 0.000 0.218 39 A C 0.620 178.182 177.584 -0.036 0.000 1.181 39 A CA 1.753 53.758 52.037 -0.055 0.000 0.627 39 A CB -0.373 18.591 19.000 -0.059 0.000 0.818 39 A HN 0.653 nan 8.150 nan 0.000 0.445 40 N N -0.479 118.210 118.700 -0.018 0.000 2.804 40 N HA 0.224 4.964 4.740 0.000 0.000 0.251 40 N C -2.483 172.988 175.510 -0.065 0.000 1.250 40 N CA -1.180 51.856 53.050 -0.023 0.000 0.820 40 N CB 1.377 39.868 38.487 0.005 0.000 1.156 40 N HN 0.198 nan 8.380 nan 0.000 0.512 41 P HA -0.077 nan 4.420 nan 0.000 0.220 41 P C 1.433 178.640 177.300 -0.155 0.000 1.148 41 P CA 0.819 63.838 63.100 -0.136 0.000 0.803 41 P CB 0.311 31.955 31.700 -0.094 0.000 0.782 42 G N 0.380 109.117 108.800 -0.105 0.000 2.479 42 G HA2 -0.225 3.735 3.960 0.000 0.000 0.220 42 G HA3 -0.225 3.735 3.960 0.000 0.000 0.220 42 G C 1.399 176.227 174.900 -0.120 0.000 1.115 42 G CA 0.449 45.493 45.100 -0.093 0.000 0.757 42 G HN 0.255 nan 8.290 nan 0.000 0.560 43 N N 0.052 118.659 118.700 -0.156 0.000 2.336 43 N HA 0.132 4.872 4.740 0.000 0.000 0.189 43 N C 0.636 175.864 175.510 -0.469 0.000 1.113 43 N CA -0.170 52.782 53.050 -0.165 0.000 0.858 43 N CB 0.380 38.868 38.487 0.002 0.000 0.970 43 N HN 0.287 nan 8.380 nan 0.000 0.471 44 I N 1.642 121.792 120.570 -0.701 0.000 2.683 44 I HA -0.061 4.109 4.170 0.000 0.000 0.286 44 I C 0.669 176.452 176.117 -0.558 0.000 1.175 44 I CA 0.444 61.039 61.300 -1.176 0.000 1.429 44 I CB 0.341 37.933 38.000 -0.680 0.000 1.371 44 I HN 0.048 nan 8.210 nan 0.000 0.569 45 T N 4.185 118.511 114.554 -0.381 0.000 2.906 45 T HA 0.467 4.818 4.350 0.000 0.000 0.295 45 T C -0.467 174.380 174.700 0.245 0.000 1.075 45 T CA -1.015 61.113 62.100 0.047 0.000 1.005 45 T CB 1.575 70.539 68.868 0.159 0.000 1.136 45 T HN 0.308 nan 8.240 nan 0.000 0.498 46 L N 2.295 123.632 121.223 0.190 0.000 2.578 46 L HA 0.418 4.759 4.340 0.000 0.000 0.279 46 L C -0.104 176.931 176.870 0.276 0.000 1.227 46 L CA 1.138 56.111 54.840 0.222 0.000 0.900 46 L CB 0.004 42.142 42.059 0.131 0.000 1.144 46 L HN 0.889 nan 8.230 nan 0.000 0.496 47 S N 5.912 121.796 115.700 0.307 0.000 2.542 47 S HA 0.654 5.124 4.470 0.000 0.000 0.293 47 S C -2.680 171.989 174.600 0.115 0.000 1.089 47 S CA -0.976 57.371 58.200 0.245 0.000 0.961 47 S CB 2.051 65.437 63.200 0.309 0.000 1.062 47 S HN 0.563 nan 8.310 nan 0.000 0.483 48 P HA 0.477 nan 4.420 nan 0.000 0.277 48 P C -1.325 175.950 177.300 -0.043 0.000 1.240 48 P CA -0.631 62.469 63.100 0.001 0.000 0.798 48 P CB 0.542 32.222 31.700 -0.034 0.000 0.979 49 L N 0.976 122.178 121.223 -0.035 0.000 2.371 49 L HA 0.889 5.229 4.340 0.000 0.000 0.262 49 L C -1.367 175.470 176.870 -0.054 0.000 1.006 49 L CA -1.088 53.735 54.840 -0.030 0.000 0.818 49 L CB 1.735 43.775 42.059 -0.032 0.000 1.354 49 L HN 0.160 nan 8.230 nan 0.000 0.415 50 L N 1.147 122.334 121.223 -0.060 0.000 2.493 50 L HA 1.012 5.353 4.340 0.000 0.000 0.265 50 L C -0.260 176.452 176.870 -0.262 0.000 0.954 50 L CA 0.428 55.163 54.840 -0.175 0.000 0.844 50 L CB 1.767 43.749 42.059 -0.128 0.000 1.302 50 L HN 1.076 nan 8.230 nan 0.000 0.405 51 G N 4.010 112.382 108.800 -0.714 0.000 2.663 51 G HA2 0.722 4.682 3.960 0.000 0.000 0.299 51 G HA3 0.722 4.682 3.960 0.000 0.000 0.299 51 G C -1.817 172.503 174.900 -0.967 0.000 1.372 51 G CA -0.577 44.047 45.100 -0.792 0.000 0.781 51 G HN 0.558 nan 8.290 nan 0.000 0.491 52 I N 0.264 120.584 120.570 -0.417 0.000 2.619 52 I HA 0.399 4.569 4.170 0.000 0.000 0.292 52 I C -0.396 175.883 176.117 0.269 0.000 1.100 52 I CA -0.850 60.393 61.300 -0.095 0.000 1.043 52 I CB 2.388 40.336 38.000 -0.088 0.000 1.239 52 I HN 0.764 nan 8.210 nan 0.000 0.420 53 Q N 3.186 123.205 119.800 0.366 0.000 2.297 53 Q HA 0.568 4.908 4.340 0.000 0.000 0.269 53 Q C -1.194 174.868 176.000 0.103 0.000 1.051 53 Q CA -0.931 55.074 55.803 0.336 0.000 0.869 53 Q CB 1.705 30.633 28.738 0.317 0.000 1.346 53 Q HN 0.528 nan 8.270 nan 0.000 0.457 54 H N 0.280 119.439 119.070 0.148 0.000 2.629 54 H HA 0.172 4.728 4.556 0.000 0.000 0.357 54 H C 0.329 175.702 175.328 0.076 0.000 1.121 54 H CA -0.188 55.914 56.048 0.090 0.000 1.406 54 H CB 1.182 30.983 29.762 0.064 0.000 1.456 54 H HN 0.542 nan 8.280 nan 0.000 0.579 55 K N 2.019 122.511 120.400 0.154 0.000 2.214 55 K HA 0.075 4.395 4.320 0.000 0.000 0.201 55 K C 1.799 178.451 176.600 0.087 0.000 1.049 55 K CA 0.535 56.880 56.287 0.097 0.000 0.978 55 K CB 0.263 32.801 32.500 0.064 0.000 0.842 55 K HN 0.526 nan 8.250 nan 0.000 0.474 56 R N 0.805 121.362 120.500 0.095 0.000 2.119 56 R HA 0.099 4.440 4.340 0.000 0.000 0.222 56 R C 0.891 177.227 176.300 0.059 0.000 1.088 56 R CA 0.389 56.530 56.100 0.067 0.000 0.984 56 R CB -0.098 30.239 30.300 0.062 0.000 0.884 56 R HN -0.003 nan 8.270 nan 0.000 0.447 57 A N 1.046 123.909 122.820 0.070 0.000 2.477 57 A HA 0.073 4.393 4.320 0.000 0.000 0.246 57 A C 1.271 178.881 177.584 0.044 0.000 1.078 57 A CA 0.156 52.220 52.037 0.044 0.000 0.770 57 A CB 0.472 19.488 19.000 0.025 0.000 1.011 57 A HN 0.390 nan 8.150 nan 0.000 0.494 58 S N 1.699 117.421 115.700 0.037 0.000 2.402 58 S HA -0.107 4.364 4.470 0.000 0.000 0.229 58 S C 0.687 175.311 174.600 0.040 0.000 1.021 58 S CA 1.319 59.544 58.200 0.042 0.000 0.974 58 S CB -0.152 63.075 63.200 0.046 0.000 0.800 58 S HN 0.745 nan 8.310 nan 0.000 0.484 59 Q N 2.346 122.158 119.800 0.020 0.000 2.965 59 Q HA 0.390 4.730 4.340 0.000 0.000 0.288 59 Q C -2.807 173.153 176.000 -0.066 0.000 0.974 59 Q CA -2.099 53.686 55.803 -0.030 0.000 0.849 59 Q CB 1.719 30.442 28.738 -0.026 0.000 1.280 59 Q HN 0.445 nan 8.270 nan 0.000 0.441 60 P HA 0.043 nan 4.420 nan 0.000 0.275 60 P C -0.175 177.173 177.300 0.080 0.000 1.228 60 P CA -0.033 63.109 63.100 0.070 0.000 0.786 60 P CB 1.250 33.045 31.700 0.159 0.000 0.927 61 T N 2.826 117.410 114.554 0.051 0.000 2.849 61 T HA 0.566 4.916 4.350 0.000 0.000 0.284 61 T C 0.094 174.952 174.700 0.263 0.000 1.004 61 T CA 0.300 62.403 62.100 0.005 0.000 1.021 61 T CB -0.047 68.778 68.868 -0.071 0.000 1.013 61 T HN 0.488 nan 8.240 nan 0.000 0.527 62 F N -2.197 117.839 119.950 0.144 0.000 2.773 62 F HA 0.776 5.303 4.527 0.000 0.000 0.314 62 F C -0.464 175.441 175.800 0.176 0.000 1.160 62 F CA -1.366 56.753 58.000 0.199 0.000 0.920 62 F CB 1.018 40.158 39.000 0.233 0.000 1.323 62 F HN 0.813 nan 8.300 nan 0.000 0.457 63 G N 0.334 109.405 108.800 0.453 0.000 2.696 63 G HA2 0.755 4.715 3.960 0.000 0.000 0.295 63 G HA3 0.755 4.715 3.960 0.000 0.000 0.295 63 G C -2.214 172.947 174.900 0.435 0.000 1.398 63 G CA -0.856 44.422 45.100 0.297 0.000 0.920 63 G HN 1.303 nan 8.290 nan 0.000 0.492 64 F N -1.437 118.670 119.950 0.261 0.000 2.668 64 F HA 0.828 5.355 4.527 0.000 0.000 0.309 64 F C -0.648 175.220 175.800 0.115 0.000 1.117 64 F CA -1.233 56.833 58.000 0.110 0.000 0.951 64 F CB 1.518 40.608 39.000 0.150 0.000 1.323 64 F HN 0.444 nan 8.300 nan 0.000 0.451 65 T N 2.098 116.787 114.554 0.224 0.000 2.797 65 T HA 0.624 4.974 4.350 0.000 0.000 0.279 65 T C -0.959 173.790 174.700 0.081 0.000 0.991 65 T CA -0.622 61.532 62.100 0.090 0.000 0.979 65 T CB 1.685 70.559 68.868 0.011 0.000 0.943 65 T HN 0.574 nan 8.240 nan 0.000 0.444 66 V N 3.567 123.424 119.914 -0.096 0.000 2.347 66 V HA 0.266 4.386 4.120 0.000 0.000 0.280 66 V C -0.101 175.625 176.094 -0.613 0.000 1.021 66 V CA -0.882 61.157 62.300 -0.435 0.000 0.847 66 V CB 0.723 31.986 31.823 -0.934 0.000 0.990 66 V HN 0.948 nan 8.190 nan 0.000 0.444 67 H N 4.710 123.492 119.070 -0.480 0.000 2.820 67 H HA 0.290 4.847 4.556 0.000 0.000 0.278 67 H C -0.606 174.495 175.328 -0.378 0.000 1.142 67 H CA -0.593 55.239 56.048 -0.359 0.000 1.346 67 H CB 0.229 29.887 29.762 -0.173 0.000 1.438 67 H HN 0.670 nan 8.280 nan 0.000 0.473 68 W N 4.724 125.836 121.300 -0.314 0.000 2.322 68 W HA 0.032 4.693 4.660 0.001 0.000 0.328 68 W C 0.787 177.053 176.519 -0.421 0.000 1.395 68 W CA -0.645 56.447 57.345 -0.422 0.000 1.267 68 W CB 0.397 29.387 29.460 -0.782 0.000 1.259 68 W HN 0.665 nan 8.180 nan 0.000 0.560 69 N N 1.966 120.750 118.700 0.139 0.000 2.398 69 N HA 0.008 4.748 4.740 0.000 0.000 0.188 69 N C 0.574 176.208 175.510 0.207 0.000 1.122 69 N CA 0.430 53.611 53.050 0.219 0.000 0.866 69 N CB -0.122 38.552 38.487 0.312 0.000 0.970 69 N HN 0.480 nan 8.380 nan 0.000 0.462 70 F N -2.721 117.309 119.950 0.133 0.000 2.781 70 F HA 0.550 5.077 4.527 0.000 0.000 0.322 70 F C 0.344 176.162 175.800 0.030 0.000 1.108 70 F CA -0.804 57.239 58.000 0.071 0.000 1.179 70 F CB -0.008 39.029 39.000 0.061 0.000 1.072 70 F HN -0.226 nan 8.300 nan 0.000 0.545 71 S N -0.041 115.440 115.700 -0.365 0.000 2.579 71 S HA 0.373 4.843 4.470 0.000 0.000 0.272 71 S C 0.270 174.745 174.600 -0.209 0.000 1.141 71 S CA -0.482 57.544 58.200 -0.289 0.000 0.843 71 S CB 1.431 64.330 63.200 -0.503 0.000 1.122 71 S HN 0.137 nan 8.310 nan 0.000 0.468 72 E N 1.170 121.285 120.200 -0.141 0.000 2.489 72 E HA 0.202 4.552 4.350 0.000 0.000 0.193 72 E C 0.237 176.774 176.600 -0.105 0.000 1.057 72 E CA 0.178 56.508 56.400 -0.117 0.000 0.866 72 E CB 0.146 29.800 29.700 -0.077 0.000 0.916 72 E HN 0.441 nan 8.360 nan 0.000 0.500 73 S N 0.265 115.909 115.700 -0.094 0.000 2.645 73 S HA 0.423 4.893 4.470 0.000 0.000 0.266 73 S C 0.299 174.956 174.600 0.096 0.000 1.258 73 S CA -0.229 57.962 58.200 -0.016 0.000 0.990 73 S CB 1.411 64.582 63.200 -0.048 0.000 0.967 73 S HN -0.051 nan 8.310 nan 0.000 0.556 74 T N 1.611 116.228 114.554 0.106 0.000 2.912 74 T HA 0.534 4.884 4.350 0.000 0.000 0.299 74 T C -0.820 173.944 174.700 0.107 0.000 1.052 74 T CA -0.563 61.561 62.100 0.040 0.000 0.996 74 T CB 1.781 70.627 68.868 -0.037 0.000 1.070 74 T HN 0.511 nan 8.240 nan 0.000 0.465 75 T N 2.215 116.803 114.554 0.058 0.000 2.856 75 T HA 0.686 5.037 4.350 0.000 0.000 0.283 75 T C -0.096 174.563 174.700 -0.068 0.000 1.008 75 T CA -0.720 61.394 62.100 0.023 0.000 0.997 75 T CB 1.317 70.241 68.868 0.094 0.000 0.992 75 T HN 0.614 nan 8.240 nan 0.000 0.454 76 V N 0.413 120.265 119.914 -0.105 0.000 2.628 76 V HA 0.855 4.975 4.120 0.000 0.000 0.306 76 V C -1.285 174.667 176.094 -0.237 0.000 1.045 76 V CA -1.021 61.217 62.300 -0.103 0.000 0.905 76 V CB 1.065 32.855 31.823 -0.056 0.000 0.997 76 V HN 0.713 nan 8.190 nan 0.000 0.436 77 F N 1.608 121.337 119.950 -0.369 0.000 2.532 77 F HA 0.813 5.340 4.527 0.000 0.000 0.321 77 F C 0.452 176.070 175.800 -0.305 0.000 1.089 77 F CA -0.329 57.461 58.000 -0.350 0.000 0.926 77 F CB 2.418 40.945 39.000 -0.789 0.000 1.168 77 F HN 0.779 nan 8.300 nan 0.000 0.459 78 T N 0.971 115.522 114.554 -0.005 0.000 2.903 78 T HA 0.857 5.207 4.350 0.000 0.000 0.299 78 T C -0.467 174.055 174.700 -0.297 0.000 1.093 78 T CA -0.188 61.806 62.100 -0.176 0.000 1.002 78 T CB 1.605 70.397 68.868 -0.127 0.000 1.127 78 T HN 1.026 nan 8.240 nan 0.000 0.488 79 G N 1.493 109.825 108.800 -0.780 0.000 2.348 79 G HA2 0.511 4.471 3.960 0.000 0.000 0.296 79 G HA3 0.511 4.471 3.960 0.000 0.000 0.296 79 G C -1.983 172.381 174.900 -0.894 0.000 1.258 79 G CA -0.524 44.189 45.100 -0.645 0.000 0.868 79 G HN 0.800 nan 8.290 nan 0.000 0.488 80 Q N -1.313 118.240 119.800 -0.412 0.000 2.359 80 Q HA 0.530 4.871 4.340 0.000 0.000 0.274 80 Q C -1.363 174.533 176.000 -0.174 0.000 1.074 80 Q CA -0.723 54.876 55.803 -0.340 0.000 0.810 80 Q CB 2.571 30.968 28.738 -0.570 0.000 1.342 80 Q HN 0.804 nan 8.270 nan 0.000 0.427 81 c N 4.869 123.419 118.600 -0.083 0.000 2.303 81 c HA 0.604 5.174 4.570 0.000 0.000 0.341 81 c C -1.020 172.939 174.090 -0.218 0.000 1.244 81 c CA -0.374 55.924 56.329 -0.051 0.000 1.765 81 c CB -1.285 41.234 42.510 0.017 0.000 2.379 81 c HN 0.663 nan 8.230 nan 0.000 0.530 82 F N 6.104 126.144 119.950 0.149 0.000 2.421 82 F HA 0.650 5.177 4.527 0.001 0.000 0.337 82 F C 0.431 176.305 175.800 0.123 0.000 1.105 82 F CA -0.765 57.306 58.000 0.119 0.000 1.049 82 F CB 1.003 40.067 39.000 0.106 0.000 1.139 82 F HN 0.350 nan 8.300 nan 0.000 0.479 83 I N 2.541 123.284 120.570 0.289 0.000 2.406 83 I HA 0.319 4.489 4.170 0.000 0.000 0.290 83 I C -0.509 175.707 176.117 0.165 0.000 0.999 83 I CA -0.936 60.481 61.300 0.195 0.000 1.124 83 I CB 1.275 39.356 38.000 0.136 0.000 1.289 83 I HN 0.508 nan 8.210 nan 0.000 0.441 84 D N 5.367 125.846 120.400 0.131 0.000 2.506 84 D HA 0.171 4.811 4.640 0.000 0.000 0.272 84 D C 1.158 177.499 176.300 0.067 0.000 1.214 84 D CA -0.752 53.302 54.000 0.090 0.000 1.067 84 D CB 0.562 41.406 40.800 0.073 0.000 1.117 84 D HN 0.611 nan 8.370 nan 0.000 0.578 85 R N -0.331 120.198 120.500 0.049 0.000 2.241 85 R HA -0.065 4.275 4.340 0.000 0.000 0.224 85 R C 0.337 176.657 176.300 0.035 0.000 1.101 85 R CA 1.230 57.353 56.100 0.038 0.000 0.995 85 R CB -0.862 29.454 30.300 0.028 0.000 0.870 85 R HN 0.407 nan 8.270 nan 0.000 0.463 86 N N -0.097 118.625 118.700 0.037 0.000 2.270 86 N HA 0.147 4.887 4.740 0.000 0.000 0.198 86 N C 0.335 175.865 175.510 0.034 0.000 1.117 86 N CA 0.345 53.413 53.050 0.031 0.000 0.845 86 N CB 1.313 39.816 38.487 0.028 0.000 0.980 86 N HN 0.460 nan 8.380 nan 0.000 0.486 87 G N 1.451 110.279 108.800 0.045 0.000 2.159 87 G HA2 -0.350 3.610 3.960 0.000 0.000 0.256 87 G HA3 -0.350 3.610 3.960 0.000 0.000 0.256 87 G C 0.109 175.043 174.900 0.056 0.000 0.977 87 G CA -0.008 45.121 45.100 0.047 0.000 0.652 87 G HN 0.391 nan 8.290 nan 0.000 0.531 88 K N 1.092 121.531 120.400 0.066 0.000 2.368 88 K HA 0.415 4.735 4.320 0.000 0.000 0.282 88 K C 0.144 176.824 176.600 0.134 0.000 1.035 88 K CA -0.128 56.207 56.287 0.080 0.000 0.973 88 K CB 0.291 32.837 32.500 0.076 0.000 0.957 88 K HN 0.409 nan 8.250 nan 0.000 0.474 89 E N 2.491 122.790 120.200 0.164 0.000 2.191 89 E HA 0.335 4.685 4.350 0.000 0.000 0.274 89 E C -1.162 175.663 176.600 0.377 0.000 0.948 89 E CA -1.041 55.523 56.400 0.275 0.000 0.802 89 E CB 2.204 32.101 29.700 0.327 0.000 1.137 89 E HN 0.231 nan 8.360 nan 0.000 0.397 90 V N 3.656 123.807 119.914 0.394 0.000 2.638 90 V HA 0.289 4.409 4.120 0.000 0.000 0.306 90 V C -0.549 175.760 176.094 0.358 0.000 1.052 90 V CA -0.814 61.733 62.300 0.411 0.000 0.885 90 V CB 1.614 33.645 31.823 0.346 0.000 0.999 90 V HN 0.532 nan 8.190 nan 0.000 0.424 91 L N 4.973 126.362 121.223 0.276 0.000 2.257 91 L HA 0.536 4.876 4.340 0.000 0.000 0.290 91 L C 0.045 177.169 176.870 0.423 0.000 1.044 91 L CA -0.586 54.391 54.840 0.229 0.000 0.810 91 L CB 0.809 42.815 42.059 -0.089 0.000 1.193 91 L HN 0.438 nan 8.230 nan 0.000 0.425 92 K N 3.292 123.937 120.400 0.409 0.000 2.253 92 K HA 0.440 4.761 4.320 0.000 0.000 0.277 92 K C 0.029 176.829 176.600 0.334 0.000 1.053 92 K CA -0.222 56.303 56.287 0.397 0.000 0.892 92 K CB 1.754 34.509 32.500 0.425 0.000 1.102 92 K HN 0.709 nan 8.250 nan 0.000 0.469 93 T N -0.078 114.726 114.554 0.417 0.000 2.906 93 T HA 0.661 5.012 4.350 0.000 0.000 0.295 93 T C -0.090 174.820 174.700 0.350 0.000 1.061 93 T CA -0.995 61.341 62.100 0.394 0.000 1.000 93 T CB 1.460 70.734 68.868 0.677 0.000 1.103 93 T HN 0.178 nan 8.240 nan 0.000 0.486 94 M N 2.478 122.201 119.600 0.204 0.000 2.598 94 M HA 0.600 5.080 4.480 0.000 0.000 0.317 94 M C -0.890 175.439 176.300 0.049 0.000 1.179 94 M CA -0.877 54.455 55.300 0.054 0.000 0.936 94 M CB 2.063 34.639 32.600 -0.039 0.000 1.713 94 M HN 0.929 nan 8.290 nan 0.000 0.460 95 W N 1.973 123.188 121.300 -0.141 0.000 3.031 95 W HA 0.774 5.434 4.660 0.000 0.000 0.337 95 W C -2.532 173.834 176.519 -0.255 0.000 1.187 95 W CA -0.959 56.152 57.345 -0.390 0.000 1.166 95 W CB 1.005 29.913 29.460 -0.920 0.000 1.437 95 W HN 0.499 nan 8.180 nan 0.000 0.551 96 L N 3.536 124.843 121.223 0.140 0.000 2.356 96 L HA 0.440 4.780 4.340 0.000 0.000 0.277 96 L C -0.856 176.140 176.870 0.211 0.000 0.996 96 L CA -1.049 53.885 54.840 0.157 0.000 0.822 96 L CB 1.892 43.968 42.059 0.028 0.000 1.256 96 L HN 0.294 nan 8.230 nan 0.000 0.413 97 L N 4.173 125.572 121.223 0.294 0.000 2.294 97 L HA 0.518 4.858 4.340 0.000 0.000 0.283 97 L C -0.315 176.604 176.870 0.082 0.000 1.015 97 L CA -0.393 54.534 54.840 0.145 0.000 0.831 97 L CB 1.113 43.227 42.059 0.091 0.000 1.217 97 L HN 0.504 nan 8.230 nan 0.000 0.420 98 R N 3.246 123.773 120.500 0.046 0.000 2.207 98 R HA 0.593 4.933 4.340 0.000 0.000 0.334 98 R C -0.507 175.787 176.300 -0.009 0.000 1.013 98 R CA -0.029 56.078 56.100 0.012 0.000 0.858 98 R CB 0.577 30.880 30.300 0.006 0.000 1.094 98 R HN 0.808 nan 8.270 nan 0.000 0.457 99 S N 2.079 117.757 115.700 -0.036 0.000 2.632 99 S HA 0.331 4.801 4.470 0.000 0.000 0.271 99 S C -0.097 174.466 174.600 -0.062 0.000 1.260 99 S CA -0.825 57.339 58.200 -0.061 0.000 1.010 99 S CB 1.598 64.747 63.200 -0.084 0.000 0.965 99 S HN 0.557 nan 8.310 nan 0.000 0.534 100 S N 0.993 116.652 115.700 -0.068 0.000 2.465 100 S HA 0.513 4.983 4.470 0.000 0.000 0.279 100 S C -0.103 174.450 174.600 -0.080 0.000 1.201 100 S CA -0.626 57.537 58.200 -0.061 0.000 1.053 100 S CB -0.682 62.483 63.200 -0.059 0.000 0.953 100 S HN 1.111 nan 8.310 nan 0.000 0.488 101 V N 3.689 123.564 119.914 -0.064 0.000 3.019 101 V HA 0.629 4.749 4.120 0.000 0.000 0.317 101 V C 0.769 176.842 176.094 -0.035 0.000 1.094 101 V CA -0.927 61.323 62.300 -0.084 0.000 1.000 101 V CB 1.450 33.242 31.823 -0.051 0.000 1.060 101 V HN 0.742 nan 8.190 nan 0.000 0.443 102 N N 1.530 120.195 118.700 -0.059 0.000 2.216 102 N HA 0.035 4.775 4.740 0.000 0.000 0.183 102 N C 0.082 175.654 175.510 0.102 0.000 1.017 102 N CA 1.645 54.698 53.050 0.004 0.000 0.861 102 N CB -0.344 38.120 38.487 -0.038 0.000 0.986 102 N HN 1.074 nan 8.380 nan 0.000 0.428 103 D N -2.576 117.953 120.400 0.215 0.000 2.692 103 D HA 0.179 4.819 4.640 0.000 0.000 0.303 103 D C 0.387 176.785 176.300 0.163 0.000 1.278 103 D CA -0.729 53.371 54.000 0.166 0.000 0.852 103 D CB 0.632 41.520 40.800 0.147 0.000 1.375 103 D HN -0.147 nan 8.370 nan 0.000 0.453 104 I N 0.470 121.094 120.570 0.090 0.000 2.614 104 I HA -0.193 3.977 4.170 0.000 0.000 0.258 104 I C 1.789 177.945 176.117 0.065 0.000 1.189 104 I CA 1.535 62.878 61.300 0.071 0.000 1.462 104 I CB -0.034 37.993 38.000 0.046 0.000 1.092 104 I HN 0.553 nan 8.210 nan 0.000 0.442 105 S N -0.132 115.567 115.700 -0.000 0.000 2.442 105 S HA -0.199 4.271 4.470 0.000 0.000 0.236 105 S C 1.513 176.066 174.600 -0.078 0.000 1.007 105 S CA 0.918 59.061 58.200 -0.096 0.000 0.965 105 S CB -0.602 62.442 63.200 -0.260 0.000 0.773 105 S HN 0.592 nan 8.310 nan 0.000 0.504 106 Y N 1.265 121.633 120.300 0.114 0.000 2.457 106 Y HA 0.302 4.852 4.550 0.000 0.000 0.263 106 Y C 1.848 177.641 175.900 -0.177 0.000 1.164 106 Y CA -0.483 57.609 58.100 -0.013 0.000 1.274 106 Y CB -0.404 38.016 38.460 -0.068 0.000 1.097 106 Y HN 0.334 nan 8.280 nan 0.000 0.523 107 D N 0.664 121.123 120.400 0.098 0.000 2.158 107 D HA -0.236 4.405 4.640 0.000 0.000 0.197 107 D C 2.061 178.358 176.300 -0.006 0.000 0.995 107 D CA 1.780 55.805 54.000 0.040 0.000 0.846 107 D CB -0.241 40.608 40.800 0.082 0.000 0.941 107 D HN 0.496 nan 8.370 nan 0.000 0.456 108 W N 1.851 123.176 121.300 0.041 0.000 2.364 108 W HA -0.168 4.492 4.660 0.000 0.000 0.281 108 W C 1.122 177.664 176.519 0.037 0.000 1.219 108 W CA 1.184 58.545 57.345 0.028 0.000 1.220 108 W CB -0.802 28.666 29.460 0.014 0.000 1.127 108 W HN 0.186 nan 8.180 nan 0.000 0.556 109 K N 0.460 120.255 120.400 -1.009 0.000 2.387 109 K HA 0.503 4.823 4.320 0.000 0.000 0.198 109 K C 1.562 177.909 176.600 -0.420 0.000 1.022 109 K CA 0.625 56.334 56.287 -0.964 0.000 1.128 109 K CB 0.048 31.587 32.500 -1.602 0.000 0.853 109 K HN -0.041 nan 8.250 nan 0.000 0.523 110 A N 0.938 123.602 122.820 -0.260 0.000 2.275 110 A HA 0.129 4.449 4.320 0.000 0.000 0.212 110 A C 0.072 177.611 177.584 -0.074 0.000 1.201 110 A CA 0.070 52.017 52.037 -0.148 0.000 0.843 110 A CB 0.127 19.065 19.000 -0.103 0.000 0.873 110 A HN 0.237 nan 8.150 nan 0.000 0.492 111 T N 0.831 115.355 114.554 -0.051 0.000 2.815 111 T HA 0.470 4.820 4.350 0.000 0.000 0.289 111 T C -0.276 174.431 174.700 0.012 0.000 1.000 111 T CA -0.450 61.648 62.100 -0.004 0.000 0.958 111 T CB 1.292 70.163 68.868 0.004 0.000 0.944 111 T HN 0.372 nan 8.240 nan 0.000 0.442 112 R N 1.336 121.873 120.500 0.062 0.000 2.598 112 R HA 0.815 5.155 4.340 0.000 0.000 0.279 112 R C -0.793 175.536 176.300 0.049 0.000 0.984 112 R CA -0.806 55.349 56.100 0.092 0.000 0.999 112 R CB 1.808 32.231 30.300 0.206 0.000 1.114 112 R HN 0.386 nan 8.270 nan 0.000 0.493 113 V N 0.781 120.582 119.914 -0.189 0.000 2.962 113 V HA 0.925 5.046 4.120 0.000 0.000 0.313 113 V C -0.501 174.937 176.094 -1.094 0.000 1.099 113 V CA -0.112 61.864 62.300 -0.541 0.000 0.971 113 V CB 1.976 33.620 31.823 -0.299 0.000 1.028 113 V HN 0.940 nan 8.190 nan 0.000 0.430 114 G N 3.328 111.052 108.800 -1.792 0.000 2.489 114 G HA2 0.543 4.503 3.960 0.000 0.000 0.305 114 G HA3 0.543 4.503 3.960 0.000 0.000 0.305 114 G C -1.840 172.366 174.900 -1.156 0.000 1.311 114 G CA -0.078 44.123 45.100 -1.498 0.000 0.813 114 G HN 1.453 nan 8.290 nan 0.000 0.480 115 Y N -0.861 119.155 120.300 -0.473 0.000 2.598 115 Y HA 0.854 5.405 4.550 0.000 0.000 0.340 115 Y C -0.586 175.528 175.900 0.357 0.000 1.038 115 Y CA -1.407 56.661 58.100 -0.054 0.000 1.100 115 Y CB 1.828 40.287 38.460 -0.002 0.000 1.281 115 Y HN 0.583 nan 8.280 nan 0.000 0.488 116 N N 1.041 120.041 118.700 0.500 0.000 2.367 116 N HA 0.317 5.057 4.740 0.000 0.000 0.278 116 N C -2.196 173.553 175.510 0.398 0.000 1.117 116 N CA -1.062 52.179 53.050 0.319 0.000 0.867 116 N CB 1.451 40.132 38.487 0.323 0.000 1.649 116 N HN 0.578 nan 8.380 nan 0.000 0.479 117 N N 1.458 120.301 118.700 0.238 0.000 2.392 117 N HA 0.447 5.187 4.740 0.000 0.000 0.283 117 N C -1.460 174.127 175.510 0.128 0.000 1.003 117 N CA -0.086 53.136 53.050 0.287 0.000 0.892 117 N CB 1.253 39.911 38.487 0.285 0.000 1.193 117 N HN 0.331 nan 8.380 nan 0.000 0.487 118 F N 0.187 120.285 119.950 0.247 0.000 2.508 118 F HA 0.478 5.005 4.527 0.001 0.000 0.325 118 F C 0.991 177.026 175.800 0.392 0.000 1.090 118 F CA -0.666 57.491 58.000 0.261 0.000 0.945 118 F CB 1.974 41.048 39.000 0.123 0.000 1.156 118 F HN 0.273 nan 8.300 nan 0.000 0.463 119 T N -0.681 114.234 114.554 0.602 0.000 2.916 119 T HA 0.556 4.907 4.350 0.000 0.000 0.292 119 T C -0.410 174.493 174.700 0.339 0.000 1.064 119 T CA -1.292 61.110 62.100 0.504 0.000 1.011 119 T CB 1.603 70.624 68.868 0.256 0.000 1.152 119 T HN 0.487 nan 8.240 nan 0.000 0.510 120 R N 0.703 121.155 120.500 -0.079 0.000 2.590 120 R HA 0.209 4.549 4.340 0.000 0.000 0.274 120 R C 1.124 177.296 176.300 -0.213 0.000 1.061 120 R CA -0.615 55.193 56.100 -0.486 0.000 1.081 120 R CB 0.556 30.480 30.300 -0.627 0.000 0.984 120 R HN 0.566 nan 8.270 nan 0.000 0.448 121 L N 1.767 122.853 121.223 -0.229 0.000 2.017 121 L HA -0.087 4.253 4.340 0.000 0.000 0.208 121 L C 0.870 177.675 176.870 -0.110 0.000 1.073 121 L CA 1.910 56.680 54.840 -0.117 0.000 0.745 121 L CB -0.246 41.749 42.059 -0.106 0.000 0.894 121 L HN 0.525 nan 8.230 nan 0.000 0.432 122 S N 0.000 115.611 115.700 -0.149 0.000 2.498 122 S HA 0.000 4.470 4.470 0.000 0.000 0.327 122 S CA 0.000 58.131 58.200 -0.115 0.000 1.107 122 S CB 0.000 63.136 63.200 -0.106 0.000 0.593 122 S HN 0.000 nan 8.310 nan 0.000 0.517