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 3mm0_1_K DATA FIRST_RESID 3 DATA SEQUENCE KcSLTGKWTN DLGSNMTIGA VNSRGEFTGT YITAVADNPG NITLSPLLGI DATA SEQUENCE QHXXKRASQP TFGFTVNWKF SESTTVFTGQ cFIDRNGKEV LKTMWLLRSS DATA SEQUENCE VNDIGDDWKA TRVGYNIFTR L 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 0.000 176.624 176.600 0.040 0.000 0.988 3 K CA 0.000 56.305 56.287 0.030 0.000 0.838 3 K CB 0.000 32.512 32.500 0.020 0.000 1.064 4 c N 3.665 122.297 118.600 0.054 0.000 3.329 4 c HA 0.277 4.847 4.570 0.000 0.000 0.537 4 c C 0.442 174.564 174.090 0.055 0.000 1.034 4 c CA 0.045 56.420 56.329 0.077 0.000 1.086 4 c CB -2.051 40.503 42.510 0.072 0.000 1.392 4 c HN 0.572 nan 8.230 nan 0.000 0.612 5 S N 0.902 116.629 115.700 0.046 0.000 2.513 5 S HA 0.320 4.790 4.470 0.000 0.000 0.276 5 S C 0.940 175.559 174.600 0.031 0.000 1.254 5 S CA -0.673 57.534 58.200 0.012 0.000 1.053 5 S CB 0.472 63.671 63.200 -0.001 0.000 0.958 5 S HN 0.539 nan 8.310 nan 0.000 0.491 6 L N 4.361 125.523 121.223 -0.102 0.000 2.376 6 L HA 0.075 4.415 4.340 0.000 0.000 0.219 6 L C 1.406 178.268 176.870 -0.013 0.000 1.133 6 L CA 1.043 55.784 54.840 -0.165 0.000 0.816 6 L CB -1.227 40.356 42.059 -0.793 0.000 0.933 6 L HN 0.638 nan 8.230 nan 0.000 0.449 7 T N 0.676 115.172 114.554 -0.097 0.000 2.849 7 T HA 0.399 4.749 4.350 0.000 0.000 0.289 7 T C 0.646 175.290 174.700 -0.094 0.000 1.010 7 T CA 0.807 62.859 62.100 -0.081 0.000 1.161 7 T CB -0.086 68.745 68.868 -0.062 0.000 0.989 7 T HN 0.608 nan 8.240 nan 0.000 0.523 8 G N 2.486 111.210 108.800 -0.126 0.000 2.331 8 G HA2 0.153 4.113 3.960 0.000 0.000 0.402 8 G HA3 0.153 4.113 3.960 0.000 0.000 0.402 8 G C -1.544 173.190 174.900 -0.277 0.000 1.275 8 G CA -1.026 43.927 45.100 -0.245 0.000 1.003 8 G HN 0.840 nan 8.290 nan 0.000 0.500 9 K N -1.024 119.152 120.400 -0.373 0.000 2.235 9 K HA 0.717 5.037 4.320 0.000 0.000 0.266 9 K C -1.264 175.121 176.600 -0.359 0.000 0.980 9 K CA -0.758 55.381 56.287 -0.246 0.000 0.849 9 K CB 1.868 34.277 32.500 -0.151 0.000 1.098 9 K HN 0.508 nan 8.250 nan 0.000 0.445 10 W N 0.719 121.990 121.300 -0.048 0.000 2.882 10 W HA 0.481 5.141 4.660 0.000 0.000 0.345 10 W C -0.335 176.256 176.519 0.119 0.000 1.125 10 W CA -0.694 56.677 57.345 0.043 0.000 1.167 10 W CB 2.584 32.059 29.460 0.025 0.000 1.431 10 W HN 0.536 nan 8.180 nan 0.000 0.543 11 T N 1.719 116.556 114.554 0.471 0.000 2.916 11 T HA 0.414 4.764 4.350 0.000 0.000 0.305 11 T C -0.678 174.126 174.700 0.174 0.000 1.119 11 T CA -0.658 61.603 62.100 0.268 0.000 1.008 11 T CB 0.619 69.558 68.868 0.118 0.000 1.129 11 T HN 0.499 nan 8.240 nan 0.000 0.480 12 N N 1.411 120.043 118.700 -0.114 0.000 2.671 12 N HA 0.334 5.074 4.740 0.000 0.000 0.303 12 N C 0.531 175.970 175.510 -0.118 0.000 1.277 12 N CA -0.323 52.509 53.050 -0.364 0.000 0.933 12 N CB 0.268 38.161 38.487 -0.990 0.000 1.190 12 N HN 0.686 nan 8.380 nan 0.000 0.600 13 D N -1.420 118.934 120.400 -0.078 0.000 2.348 13 D HA -0.068 4.572 4.640 0.000 0.000 0.216 13 D C 0.916 177.219 176.300 0.005 0.000 0.970 13 D CA 0.506 54.511 54.000 0.009 0.000 0.889 13 D CB -0.027 40.813 40.800 0.068 0.000 0.912 13 D HN 0.244 nan 8.370 nan 0.000 0.524 14 L N -0.352 120.859 121.223 -0.020 0.000 2.585 14 L HA 0.389 4.729 4.340 0.000 0.000 0.226 14 L C 1.801 178.670 176.870 -0.001 0.000 1.113 14 L CA 0.925 55.764 54.840 -0.002 0.000 0.876 14 L CB -0.128 41.935 42.059 0.008 0.000 1.072 14 L HN 0.403 nan 8.230 nan 0.000 0.468 15 G N -1.327 107.466 108.800 -0.012 0.000 2.141 15 G HA2 -0.259 3.701 3.960 0.000 0.000 0.231 15 G HA3 -0.259 3.701 3.960 0.000 0.000 0.231 15 G C 0.538 175.432 174.900 -0.010 0.000 0.984 15 G CA 0.406 45.503 45.100 -0.005 0.000 0.660 15 G HN 0.325 nan 8.290 nan 0.000 0.525 16 S N 0.029 115.720 115.700 -0.016 0.000 2.645 16 S HA 0.692 5.162 4.470 0.000 0.000 0.266 16 S C 0.154 174.699 174.600 -0.092 0.000 1.258 16 S CA -0.360 57.810 58.200 -0.051 0.000 0.990 16 S CB 1.141 64.346 63.200 0.008 0.000 0.967 16 S HN 0.435 nan 8.310 nan 0.000 0.556 17 N N 0.899 119.468 118.700 -0.218 0.000 2.264 17 N HA 0.609 5.349 4.740 0.000 0.000 0.288 17 N C -1.093 174.264 175.510 -0.255 0.000 1.094 17 N CA -0.534 52.438 53.050 -0.130 0.000 0.817 17 N CB 1.697 40.148 38.487 -0.059 0.000 1.604 17 N HN 0.707 nan 8.380 nan 0.000 0.473 18 M N -1.283 118.271 119.600 -0.076 0.000 2.531 18 M HA 0.644 5.124 4.480 0.000 0.000 0.286 18 M C -1.162 175.141 176.300 0.005 0.000 1.232 18 M CA -0.577 54.677 55.300 -0.077 0.000 0.877 18 M CB 2.338 34.886 32.600 -0.087 0.000 1.726 18 M HN 0.087 nan 8.290 nan 0.000 0.463 19 T N 2.764 117.302 114.554 -0.027 0.000 2.824 19 T HA 0.709 5.059 4.350 0.000 0.000 0.282 19 T C -0.762 173.905 174.700 -0.055 0.000 0.993 19 T CA -0.451 61.632 62.100 -0.029 0.000 0.967 19 T CB 1.155 69.999 68.868 -0.039 0.000 0.960 19 T HN 0.576 nan 8.240 nan 0.000 0.441 20 I N 2.498 123.032 120.570 -0.061 0.000 2.378 20 I HA 0.514 4.684 4.170 0.000 0.000 0.291 20 I C 1.155 177.231 176.117 -0.069 0.000 0.992 20 I CA -0.537 60.695 61.300 -0.112 0.000 1.154 20 I CB 1.684 39.513 38.000 -0.285 0.000 1.315 20 I HN 0.721 nan 8.210 nan 0.000 0.448 21 G N 3.748 112.534 108.800 -0.023 0.000 2.485 21 G HA2 0.520 4.480 3.960 0.000 0.000 0.260 21 G HA3 0.520 4.480 3.960 0.000 0.000 0.260 21 G C -0.130 174.775 174.900 0.008 0.000 1.459 21 G CA -0.464 44.632 45.100 -0.007 0.000 1.060 21 G HN 0.766 nan 8.290 nan 0.000 0.546 22 A N -1.087 121.743 122.820 0.017 0.000 2.492 22 A HA 0.405 4.725 4.320 0.000 0.000 0.254 22 A C 0.271 177.894 177.584 0.065 0.000 1.091 22 A CA -0.118 51.933 52.037 0.023 0.000 0.768 22 A CB 0.450 19.458 19.000 0.014 0.000 1.028 22 A HN 1.364 nan 8.150 nan 0.000 0.498 23 V N 5.506 125.461 119.914 0.068 0.000 2.389 23 V HA 0.254 4.374 4.120 0.000 0.000 0.264 23 V C 0.436 176.574 176.094 0.073 0.000 1.049 23 V CA -0.645 61.728 62.300 0.121 0.000 0.932 23 V CB -0.197 31.704 31.823 0.132 0.000 1.011 23 V HN 1.108 nan 8.190 nan 0.000 0.475 24 N N 4.974 123.711 118.700 0.061 0.000 2.263 24 N HA 0.037 4.777 4.740 0.000 0.000 0.239 24 N C 1.356 176.883 175.510 0.028 0.000 1.317 24 N CA 0.439 53.507 53.050 0.031 0.000 0.909 24 N CB 0.285 38.780 38.487 0.014 0.000 1.171 24 N HN 0.656 nan 8.380 nan 0.000 0.492 25 S N -1.176 114.535 115.700 0.017 0.000 2.500 25 S HA -0.078 4.392 4.470 0.000 0.000 0.239 25 S C 1.119 175.729 174.600 0.016 0.000 0.989 25 S CA 0.585 58.795 58.200 0.017 0.000 0.951 25 S CB -0.308 62.899 63.200 0.011 0.000 0.759 25 S HN 0.633 nan 8.310 nan 0.000 0.523 26 R N -0.160 120.346 120.500 0.010 0.000 2.509 26 R HA 0.379 4.719 4.340 0.000 0.000 0.300 26 R C 1.272 177.569 176.300 -0.005 0.000 0.985 26 R CA 0.450 56.550 56.100 -0.000 0.000 1.092 26 R CB 0.524 30.816 30.300 -0.013 0.000 1.237 26 R HN 0.484 nan 8.270 nan 0.000 0.546 27 G N 0.730 109.544 108.800 0.023 0.000 2.157 27 G HA2 -0.291 3.669 3.960 0.000 0.000 0.248 27 G HA3 -0.291 3.669 3.960 0.000 0.000 0.248 27 G C -0.176 174.753 174.900 0.049 0.000 0.979 27 G CA -0.135 44.995 45.100 0.051 0.000 0.650 27 G HN 0.377 nan 8.290 nan 0.000 0.529 28 E N -0.491 119.700 120.200 -0.015 0.000 2.319 28 E HA 0.691 5.041 4.350 0.000 0.000 0.268 28 E C 0.008 176.595 176.600 -0.022 0.000 1.050 28 E CA -0.424 55.891 56.400 -0.141 0.000 0.878 28 E CB 0.753 30.372 29.700 -0.136 0.000 1.066 28 E HN 0.618 nan 8.360 nan 0.000 0.406 29 F N -1.861 118.062 119.950 -0.045 0.000 2.668 29 F HA 0.634 5.161 4.527 0.000 0.000 0.309 29 F C -0.768 174.982 175.800 -0.082 0.000 1.117 29 F CA -0.924 57.035 58.000 -0.068 0.000 0.951 29 F CB 1.312 40.256 39.000 -0.094 0.000 1.323 29 F HN 0.143 nan 8.300 nan 0.000 0.451 30 T N 0.390 115.043 114.554 0.165 0.000 2.916 30 T HA 0.895 5.245 4.350 0.000 0.000 0.292 30 T C -0.301 174.444 174.700 0.075 0.000 1.055 30 T CA -0.320 61.825 62.100 0.074 0.000 1.009 30 T CB 1.832 70.706 68.868 0.010 0.000 1.118 30 T HN 1.247 nan 8.240 nan 0.000 0.497 31 G N 0.514 109.321 108.800 0.011 0.000 2.561 31 G HA2 0.677 4.637 3.960 0.000 0.000 0.310 31 G HA3 0.677 4.637 3.960 0.000 0.000 0.310 31 G C -1.336 173.549 174.900 -0.026 0.000 1.292 31 G CA -0.581 44.502 45.100 -0.030 0.000 0.811 31 G HN 0.885 nan 8.290 nan 0.000 0.482 32 T N -2.517 112.027 114.554 -0.016 0.000 2.903 32 T HA 0.653 5.003 4.350 0.000 0.000 0.299 32 T C -1.783 172.963 174.700 0.077 0.000 1.093 32 T CA -0.574 61.545 62.100 0.032 0.000 1.002 32 T CB 2.386 71.272 68.868 0.029 0.000 1.127 32 T HN 0.749 nan 8.240 nan 0.000 0.488 33 Y N 1.610 121.911 120.300 0.003 0.000 2.346 33 Y HA 0.627 5.177 4.550 0.000 0.000 0.332 33 Y C -1.198 174.800 175.900 0.163 0.000 0.985 33 Y CA -1.468 56.670 58.100 0.063 0.000 1.112 33 Y CB 1.055 39.535 38.460 0.033 0.000 1.170 33 Y HN 0.733 nan 8.280 nan 0.000 0.447 34 I N 4.541 125.080 120.570 -0.051 0.000 2.328 34 I HA 0.312 4.482 4.170 0.000 0.000 0.287 34 I C 0.181 176.322 176.117 0.041 0.000 1.012 34 I CA -0.735 60.615 61.300 0.085 0.000 1.195 34 I CB 1.452 39.465 38.000 0.022 0.000 1.350 34 I HN 0.498 nan 8.210 nan 0.000 0.464 35 T N 4.242 119.029 114.554 0.389 0.000 2.832 35 T HA 0.410 4.760 4.350 0.000 0.000 0.296 35 T C 1.190 175.974 174.700 0.140 0.000 0.968 35 T CA -0.102 62.230 62.100 0.387 0.000 1.107 35 T CB 1.105 70.320 68.868 0.578 0.000 0.916 35 T HN 0.767 nan 8.240 nan 0.000 0.517 36 A N 4.440 127.308 122.820 0.081 0.000 2.209 36 A HA 0.404 4.724 4.320 0.000 0.000 0.212 36 A C 0.806 178.394 177.584 0.007 0.000 1.158 36 A CA 0.279 52.330 52.037 0.023 0.000 0.742 36 A CB 0.105 19.113 19.000 0.013 0.000 0.790 36 A HN 0.671 nan 8.150 nan 0.000 0.472 37 V N -2.115 117.810 119.914 0.018 0.000 3.120 37 V HA 0.742 4.862 4.120 0.000 0.000 0.303 37 V C -0.750 175.308 176.094 -0.061 0.000 1.238 37 V CA 0.087 62.373 62.300 -0.023 0.000 1.008 37 V CB 2.003 33.816 31.823 -0.017 0.000 1.064 37 V HN 0.981 nan 8.190 nan 0.000 0.434 38 A N 3.445 126.217 122.820 -0.080 0.000 2.467 38 A HA 0.575 4.895 4.320 0.000 0.000 0.301 38 A C -0.151 177.386 177.584 -0.079 0.000 1.126 38 A CA 0.298 52.270 52.037 -0.109 0.000 0.632 38 A CB 0.605 19.592 19.000 -0.021 0.000 1.331 38 A HN 0.723 nan 8.150 nan 0.000 0.482 39 D N 0.459 120.812 120.400 -0.080 0.000 2.103 39 D HA 0.009 4.649 4.640 0.000 0.000 0.199 39 D C -0.083 176.202 176.300 -0.026 0.000 0.978 39 D CA 1.418 55.385 54.000 -0.055 0.000 0.829 39 D CB 0.044 40.803 40.800 -0.068 0.000 0.981 39 D HN 0.394 nan 8.370 nan 0.000 0.464 40 N N 0.664 119.365 118.700 0.002 0.000 2.707 40 N HA 0.185 4.925 4.740 0.000 0.000 0.235 40 N C -2.180 173.310 175.510 -0.034 0.000 1.028 40 N CA -1.319 51.730 53.050 -0.001 0.000 0.906 40 N CB 1.516 40.018 38.487 0.025 0.000 1.131 40 N HN -0.021 nan 8.380 nan 0.000 0.509 41 P HA 0.016 nan 4.420 nan 0.000 0.230 41 P C 1.443 178.669 177.300 -0.124 0.000 1.158 41 P CA 0.521 63.560 63.100 -0.102 0.000 0.769 41 P CB 0.338 31.995 31.700 -0.071 0.000 0.807 42 G N 0.252 109.000 108.800 -0.087 0.000 2.462 42 G HA2 -0.229 3.731 3.960 0.000 0.000 0.220 42 G HA3 -0.229 3.731 3.960 0.000 0.000 0.220 42 G C 1.413 176.244 174.900 -0.116 0.000 1.121 42 G CA 0.594 45.645 45.100 -0.080 0.000 0.758 42 G HN 0.267 nan 8.290 nan 0.000 0.559 43 N N 0.028 118.630 118.700 -0.163 0.000 2.299 43 N HA 0.120 4.860 4.740 0.000 0.000 0.187 43 N C 0.673 175.855 175.510 -0.547 0.000 1.099 43 N CA -0.223 52.711 53.050 -0.194 0.000 0.867 43 N CB 0.591 39.083 38.487 0.008 0.000 0.974 43 N HN 0.268 nan 8.380 nan 0.000 0.477 44 I N 2.236 122.346 120.570 -0.768 0.000 2.906 44 I HA -0.137 4.033 4.170 0.000 0.000 0.301 44 I C 0.721 176.490 176.117 -0.581 0.000 1.221 44 I CA 0.716 61.332 61.300 -1.141 0.000 1.435 44 I CB 0.081 37.734 38.000 -0.580 0.000 1.345 44 I HN 0.076 nan 8.210 nan 0.000 0.558 45 T N 4.493 118.787 114.554 -0.433 0.000 2.906 45 T HA 0.420 4.770 4.350 0.000 0.000 0.295 45 T C -0.243 174.593 174.700 0.226 0.000 1.075 45 T CA -1.049 61.067 62.100 0.026 0.000 1.005 45 T CB 1.559 70.515 68.868 0.147 0.000 1.136 45 T HN 0.382 nan 8.240 nan 0.000 0.498 46 L N 2.219 123.545 121.223 0.171 0.000 2.578 46 L HA 0.255 4.595 4.340 0.000 0.000 0.279 46 L C -0.165 176.851 176.870 0.244 0.000 1.227 46 L CA 0.597 55.553 54.840 0.192 0.000 0.900 46 L CB 0.573 42.698 42.059 0.110 0.000 1.144 46 L HN 0.879 nan 8.230 nan 0.000 0.496 47 S N 5.808 121.671 115.700 0.273 0.000 2.536 47 S HA 0.600 5.070 4.470 0.000 0.000 0.298 47 S C -2.416 172.229 174.600 0.075 0.000 1.083 47 S CA -0.998 57.318 58.200 0.192 0.000 0.995 47 S CB 2.307 65.652 63.200 0.242 0.000 1.058 47 S HN 0.517 nan 8.310 nan 0.000 0.488 48 P HA 0.411 nan 4.420 nan 0.000 0.276 48 P C -1.181 176.070 177.300 -0.081 0.000 1.244 48 P CA -0.554 62.529 63.100 -0.029 0.000 0.801 48 P CB 0.740 32.422 31.700 -0.030 0.000 1.006 49 L N 1.765 122.952 121.223 -0.060 0.000 2.526 49 L HA 0.588 4.928 4.340 0.000 0.000 0.263 49 L C -2.044 174.798 176.870 -0.047 0.000 0.943 49 L CA -0.829 53.973 54.840 -0.064 0.000 0.859 49 L CB 1.594 43.575 42.059 -0.130 0.000 1.313 49 L HN 0.266 nan 8.230 nan 0.000 0.406 50 L N 4.385 125.595 121.223 -0.022 0.000 2.445 50 L HA 0.956 5.296 4.340 0.000 0.000 0.262 50 L C -0.191 176.599 176.870 -0.133 0.000 0.974 50 L CA -0.389 54.385 54.840 -0.110 0.000 0.822 50 L CB 2.274 44.270 42.059 -0.105 0.000 1.339 50 L HN 0.867 nan 8.230 nan 0.000 0.409 51 G N 2.211 110.673 108.800 -0.563 0.000 2.495 51 G HA2 0.610 4.570 3.960 0.000 0.000 0.294 51 G HA3 0.610 4.570 3.960 0.000 0.000 0.294 51 G C -1.915 172.375 174.900 -1.017 0.000 1.397 51 G CA -0.564 44.194 45.100 -0.571 0.000 0.790 51 G HN 0.394 nan 8.290 nan 0.000 0.486 52 I N 0.524 120.857 120.570 -0.396 0.000 2.466 52 I HA 0.452 4.622 4.170 0.000 0.000 0.289 52 I C -0.089 176.109 176.117 0.136 0.000 1.026 52 I CA -0.699 60.479 61.300 -0.202 0.000 1.078 52 I CB 2.140 40.051 38.000 -0.148 0.000 1.249 52 I HN 0.597 nan 8.210 nan 0.000 0.429 53 Q N 5.190 125.147 119.800 0.262 0.000 2.215 53 Q HA 0.386 4.726 4.340 0.000 0.000 0.256 53 Q C -0.753 175.300 176.000 0.089 0.000 0.972 53 Q CA -0.595 55.391 55.803 0.304 0.000 0.889 53 Q CB 1.521 30.459 28.738 0.334 0.000 1.281 53 Q HN 0.571 nan 8.270 nan 0.000 0.456 58 R N 1.564 122.118 120.500 0.090 0.000 2.073 58 R HA 0.240 4.580 4.340 0.000 0.000 0.234 58 R C 0.419 176.748 176.300 0.047 0.000 1.134 58 R CA 1.201 57.336 56.100 0.058 0.000 0.952 58 R CB -0.609 29.719 30.300 0.047 0.000 0.850 58 R HN 0.294 nan 8.270 nan 0.000 0.433 59 A N 0.697 123.546 122.820 0.047 0.000 2.587 59 A HA -0.023 4.297 4.320 0.000 0.000 0.235 59 A C 1.183 178.783 177.584 0.027 0.000 1.044 59 A CA 0.757 52.806 52.037 0.020 0.000 0.754 59 A CB 0.106 19.101 19.000 -0.008 0.000 0.968 59 A HN 0.508 nan 8.150 nan 0.000 0.509 60 S N 1.428 117.137 115.700 0.016 0.000 2.470 60 S HA 0.006 4.476 4.470 0.000 0.000 0.225 60 S C 0.663 175.272 174.600 0.015 0.000 1.006 60 S CA 0.876 59.090 58.200 0.022 0.000 0.934 60 S CB 0.007 63.222 63.200 0.025 0.000 0.778 60 S HN 0.749 nan 8.310 nan 0.000 0.517 61 Q N 2.333 122.122 119.800 -0.018 0.000 2.798 61 Q HA 0.425 4.766 4.340 0.000 0.000 0.250 61 Q C -2.823 173.108 176.000 -0.115 0.000 1.006 61 Q CA -2.012 53.739 55.803 -0.087 0.000 0.759 61 Q CB 2.076 30.731 28.738 -0.139 0.000 1.201 61 Q HN 0.383 nan 8.270 nan 0.000 0.486 62 P HA 0.211 nan 4.420 nan 0.000 0.281 62 P C -0.322 177.044 177.300 0.111 0.000 1.264 62 P CA -0.334 62.803 63.100 0.062 0.000 0.824 62 P CB 1.450 33.247 31.700 0.161 0.000 1.092 63 T N 1.297 115.941 114.554 0.150 0.000 2.928 63 T HA 0.680 5.030 4.350 0.000 0.000 0.284 63 T C -0.285 174.614 174.700 0.332 0.000 1.008 63 T CA 0.102 62.277 62.100 0.124 0.000 1.057 63 T CB -0.074 68.845 68.868 0.084 0.000 1.018 63 T HN 0.449 nan 8.240 nan 0.000 0.493 64 F N -1.365 118.667 119.950 0.137 0.000 2.817 64 F HA 0.808 5.335 4.527 0.000 0.000 0.317 64 F C -0.474 175.413 175.800 0.146 0.000 1.168 64 F CA -1.215 56.878 58.000 0.156 0.000 0.911 64 F CB 1.054 40.166 39.000 0.187 0.000 1.337 64 F HN 0.809 nan 8.300 nan 0.000 0.464 65 G N 0.416 109.485 108.800 0.449 0.000 2.732 65 G HA2 0.674 4.634 3.960 0.000 0.000 0.296 65 G HA3 0.674 4.634 3.960 0.000 0.000 0.296 65 G C -2.266 172.873 174.900 0.398 0.000 1.448 65 G CA -0.647 44.618 45.100 0.274 0.000 0.911 65 G HN 1.426 nan 8.290 nan 0.000 0.528 66 F N -1.131 118.969 119.950 0.250 0.000 2.668 66 F HA 0.856 5.383 4.527 0.000 0.000 0.309 66 F C -0.624 175.249 175.800 0.122 0.000 1.117 66 F CA -1.242 56.838 58.000 0.133 0.000 0.951 66 F CB 1.429 40.543 39.000 0.190 0.000 1.323 66 F HN 0.456 nan 8.300 nan 0.000 0.451 67 T N 2.116 116.830 114.554 0.267 0.000 2.824 67 T HA 0.659 5.009 4.350 0.000 0.000 0.280 67 T C -0.953 173.818 174.700 0.117 0.000 0.995 67 T CA -0.608 61.557 62.100 0.109 0.000 1.009 67 T CB 1.687 70.563 68.868 0.014 0.000 0.955 67 T HN 0.577 nan 8.240 nan 0.000 0.452 68 V N 4.206 124.071 119.914 -0.081 0.000 2.409 68 V HA 0.442 4.562 4.120 0.000 0.000 0.291 68 V C 0.073 175.756 176.094 -0.685 0.000 1.020 68 V CA -1.065 60.984 62.300 -0.418 0.000 0.848 68 V CB 1.542 32.906 31.823 -0.765 0.000 0.990 68 V HN 0.836 nan 8.190 nan 0.000 0.430 69 N N 4.750 123.138 118.700 -0.519 0.000 2.546 69 N HA 0.215 4.955 4.740 0.000 0.000 0.238 69 N C -0.898 174.386 175.510 -0.376 0.000 0.984 69 N CA -0.496 52.317 53.050 -0.395 0.000 0.935 69 N CB 0.808 39.189 38.487 -0.178 0.000 1.122 69 N HN 0.641 nan 8.380 nan 0.000 0.510 70 W N 3.975 125.178 121.300 -0.162 0.000 2.308 70 W HA 0.239 4.899 4.660 0.000 0.000 0.324 70 W C 1.504 177.854 176.519 -0.280 0.000 1.387 70 W CA -0.850 56.299 57.345 -0.327 0.000 1.250 70 W CB 0.712 29.779 29.460 -0.654 0.000 1.257 70 W HN 0.236 nan 8.180 nan 0.000 0.554 71 K N 2.485 122.926 120.400 0.069 0.000 2.365 71 K HA -0.003 4.317 4.320 0.000 0.000 0.197 71 K C 1.105 177.792 176.600 0.146 0.000 1.042 71 K CA 0.622 56.977 56.287 0.114 0.000 0.987 71 K CB -0.274 32.331 32.500 0.176 0.000 0.779 71 K HN 0.650 nan 8.250 nan 0.000 0.484 72 F N -0.587 119.458 119.950 0.157 0.000 2.695 72 F HA 0.301 4.828 4.527 0.000 0.000 0.303 72 F C 0.660 176.499 175.800 0.065 0.000 1.091 72 F CA -0.805 57.250 58.000 0.093 0.000 1.300 72 F CB -0.070 38.976 39.000 0.076 0.000 1.071 72 F HN -0.163 nan 8.300 nan 0.000 0.578 73 S N -0.658 114.918 115.700 -0.206 0.000 2.819 73 S HA 0.420 4.890 4.470 0.000 0.000 0.299 73 S C -0.008 174.549 174.600 -0.072 0.000 1.192 73 S CA -0.744 57.379 58.200 -0.130 0.000 0.847 73 S CB 1.388 64.433 63.200 -0.259 0.000 1.224 73 S HN 0.212 nan 8.310 nan 0.000 0.537 74 E N 0.424 120.596 120.200 -0.046 0.000 2.476 74 E HA 0.298 4.648 4.350 0.000 0.000 0.196 74 E C -0.213 176.393 176.600 0.010 0.000 1.029 74 E CA -0.159 56.233 56.400 -0.014 0.000 0.896 74 E CB 0.701 30.393 29.700 -0.014 0.000 1.012 74 E HN 0.450 nan 8.360 nan 0.000 0.475 75 S N 0.374 116.093 115.700 0.031 0.000 2.693 75 S HA 0.430 4.900 4.470 0.000 0.000 0.276 75 S C 0.104 174.891 174.600 0.311 0.000 1.192 75 S CA -0.403 57.860 58.200 0.106 0.000 0.994 75 S CB 1.707 64.905 63.200 -0.003 0.000 1.012 75 S HN -0.051 nan 8.310 nan 0.000 0.550 76 T N 1.629 116.327 114.554 0.239 0.000 2.912 76 T HA 0.569 4.919 4.350 0.000 0.000 0.299 76 T C -0.841 173.979 174.700 0.199 0.000 1.052 76 T CA -0.555 61.621 62.100 0.125 0.000 0.996 76 T CB 1.775 70.649 68.868 0.010 0.000 1.070 76 T HN 0.502 nan 8.240 nan 0.000 0.465 77 T N 2.172 116.800 114.554 0.124 0.000 2.856 77 T HA 0.705 5.055 4.350 0.000 0.000 0.283 77 T C -0.248 174.434 174.700 -0.030 0.000 1.008 77 T CA -0.725 61.421 62.100 0.076 0.000 0.997 77 T CB 1.396 70.362 68.868 0.164 0.000 0.992 77 T HN 0.638 nan 8.240 nan 0.000 0.454 78 V N 0.344 120.217 119.914 -0.069 0.000 2.680 78 V HA 0.875 4.996 4.120 0.000 0.000 0.309 78 V C -1.452 174.538 176.094 -0.173 0.000 1.052 78 V CA -1.014 61.245 62.300 -0.067 0.000 0.908 78 V CB 1.249 33.048 31.823 -0.039 0.000 1.001 78 V HN 0.726 nan 8.190 nan 0.000 0.431 79 F N 1.875 121.609 119.950 -0.361 0.000 2.540 79 F HA 0.845 5.372 4.527 0.000 0.000 0.317 79 F C 0.615 176.234 175.800 -0.301 0.000 1.104 79 F CA -0.203 57.608 58.000 -0.315 0.000 0.913 79 F CB 2.638 41.215 39.000 -0.705 0.000 1.170 79 F HN 0.836 nan 8.300 nan 0.000 0.450 80 T N -0.399 114.141 114.554 -0.023 0.000 2.887 80 T HA 0.986 5.336 4.350 0.000 0.000 0.292 80 T C -0.169 174.344 174.700 -0.312 0.000 1.087 80 T CA -0.792 61.173 62.100 -0.225 0.000 1.009 80 T CB 2.116 70.865 68.868 -0.200 0.000 1.203 80 T HN 0.985 nan 8.240 nan 0.000 0.518 81 G N -0.486 107.864 108.800 -0.750 0.000 2.392 81 G HA2 0.512 4.472 3.960 0.000 0.000 0.260 81 G HA3 0.512 4.472 3.960 0.000 0.000 0.260 81 G C -2.218 172.228 174.900 -0.758 0.000 1.226 81 G CA -0.630 44.148 45.100 -0.536 0.000 0.913 81 G HN 0.861 nan 8.290 nan 0.000 0.483 82 Q N -1.322 118.342 119.800 -0.227 0.000 2.353 82 Q HA 0.497 4.838 4.340 0.000 0.000 0.275 82 Q C -1.475 174.584 176.000 0.099 0.000 1.029 82 Q CA -0.715 55.033 55.803 -0.092 0.000 0.848 82 Q CB 2.380 30.922 28.738 -0.326 0.000 1.390 82 Q HN 0.945 nan 8.270 nan 0.000 0.401 83 c N 4.848 123.506 118.600 0.097 0.000 2.394 83 c HA 0.641 5.211 4.570 0.000 0.000 0.362 83 c C -0.813 173.191 174.090 -0.143 0.000 1.268 83 c CA -0.241 56.124 56.329 0.059 0.000 1.828 83 c CB -1.240 41.305 42.510 0.058 0.000 2.442 83 c HN 0.683 nan 8.230 nan 0.000 0.549 84 F N 4.998 125.041 119.950 0.156 0.000 2.497 84 F HA 0.622 5.149 4.527 0.000 0.000 0.331 84 F C 0.574 176.445 175.800 0.119 0.000 1.060 84 F CA -0.905 57.167 58.000 0.121 0.000 0.989 84 F CB 1.040 40.103 39.000 0.104 0.000 1.245 84 F HN 0.310 nan 8.300 nan 0.000 0.486 85 I N 2.536 123.286 120.570 0.301 0.000 2.337 85 I HA 0.160 4.330 4.170 0.000 0.000 0.285 85 I C -0.266 175.960 176.117 0.183 0.000 1.041 85 I CA -0.820 60.601 61.300 0.201 0.000 1.199 85 I CB 0.225 38.308 38.000 0.139 0.000 1.370 85 I HN 0.560 nan 8.210 nan 0.000 0.470 86 D N 6.672 127.172 120.400 0.167 0.000 2.325 86 D HA -0.045 4.595 4.640 0.000 0.000 0.237 86 D C 0.973 177.321 176.300 0.080 0.000 1.328 86 D CA -0.098 53.967 54.000 0.107 0.000 0.918 86 D CB 0.940 41.798 40.800 0.097 0.000 1.156 86 D HN 0.282 nan 8.370 nan 0.000 0.485 87 R N 0.301 120.833 120.500 0.052 0.000 2.148 87 R HA -0.031 4.309 4.340 0.000 0.000 0.223 87 R C 1.237 177.561 176.300 0.041 0.000 1.088 87 R CA 0.667 56.792 56.100 0.042 0.000 0.985 87 R CB -1.247 29.069 30.300 0.026 0.000 0.880 87 R HN 0.630 nan 8.270 nan 0.000 0.451 88 N N 0.506 119.232 118.700 0.043 0.000 2.485 88 N HA 0.059 4.799 4.740 0.000 0.000 0.199 88 N C 0.677 176.211 175.510 0.041 0.000 1.236 88 N CA 0.421 53.494 53.050 0.038 0.000 0.852 88 N CB 0.323 38.832 38.487 0.036 0.000 1.018 88 N HN 0.310 nan 8.380 nan 0.000 0.457 89 G N 1.351 110.181 108.800 0.050 0.000 2.184 89 G HA2 -0.366 3.594 3.960 0.000 0.000 0.264 89 G HA3 -0.366 3.594 3.960 0.000 0.000 0.264 89 G C 0.082 175.018 174.900 0.059 0.000 0.975 89 G CA 0.766 45.897 45.100 0.051 0.000 0.642 89 G HN 0.523 nan 8.290 nan 0.000 0.536 90 K N 0.925 121.367 120.400 0.069 0.000 2.143 90 K HA 0.724 5.044 4.320 0.000 0.000 0.272 90 K C 0.085 176.763 176.600 0.130 0.000 1.001 90 K CA -0.752 55.584 56.287 0.081 0.000 0.915 90 K CB 1.576 34.117 32.500 0.068 0.000 1.047 90 K HN 0.329 nan 8.250 nan 0.000 0.458 91 E N 0.956 121.247 120.200 0.152 0.000 2.374 91 E HA 0.378 4.728 4.350 0.000 0.000 0.260 91 E C -0.934 175.869 176.600 0.337 0.000 1.101 91 E CA -0.814 55.733 56.400 0.245 0.000 0.907 91 E CB 1.499 31.367 29.700 0.280 0.000 1.014 91 E HN 0.354 nan 8.360 nan 0.000 0.427 92 V N 2.760 122.900 119.914 0.377 0.000 2.924 92 V HA 0.290 4.410 4.120 0.000 0.000 0.300 92 V C -1.965 174.338 176.094 0.348 0.000 1.227 92 V CA -0.660 61.869 62.300 0.381 0.000 0.954 92 V CB 1.425 33.426 31.823 0.297 0.000 1.055 92 V HN 0.504 nan 8.190 nan 0.000 0.429 93 L N 6.860 128.262 121.223 0.298 0.000 2.295 93 L HA 0.606 4.946 4.340 0.000 0.000 0.281 93 L C -0.101 177.035 176.870 0.444 0.000 1.018 93 L CA -0.670 54.353 54.840 0.304 0.000 0.841 93 L CB 1.423 43.497 42.059 0.025 0.000 1.218 93 L HN 0.437 nan 8.230 nan 0.000 0.424 94 K N 3.430 124.097 120.400 0.445 0.000 2.262 94 K HA 0.461 4.781 4.320 0.000 0.000 0.282 94 K C 0.026 176.824 176.600 0.330 0.000 1.066 94 K CA -0.191 56.322 56.287 0.376 0.000 0.901 94 K CB 1.594 34.301 32.500 0.345 0.000 1.089 94 K HN 0.677 nan 8.250 nan 0.000 0.476 95 T N -0.007 114.774 114.554 0.378 0.000 2.883 95 T HA 0.699 5.049 4.350 0.000 0.000 0.296 95 T C 0.030 174.910 174.700 0.301 0.000 1.117 95 T CA -1.005 61.302 62.100 0.345 0.000 1.006 95 T CB 1.665 70.897 68.868 0.607 0.000 1.191 95 T HN 0.337 nan 8.240 nan 0.000 0.508 96 M N 1.516 121.216 119.600 0.167 0.000 2.690 96 M HA 0.655 5.135 4.480 0.000 0.000 0.302 96 M C -1.382 174.893 176.300 -0.041 0.000 1.234 96 M CA -0.770 54.530 55.300 -0.000 0.000 0.853 96 M CB 2.766 35.318 32.600 -0.080 0.000 1.748 96 M HN 0.891 nan 8.290 nan 0.000 0.469 97 W N 1.055 122.243 121.300 -0.186 0.000 3.062 97 W HA 0.763 5.423 4.660 0.000 0.000 0.336 97 W C -2.771 173.590 176.519 -0.263 0.000 1.224 97 W CA -0.948 56.148 57.345 -0.415 0.000 1.159 97 W CB 0.904 29.777 29.460 -0.979 0.000 1.454 97 W HN 0.524 nan 8.180 nan 0.000 0.569 98 L N 3.223 124.554 121.223 0.181 0.000 2.362 98 L HA 0.470 4.810 4.340 0.000 0.000 0.275 98 L C -0.812 176.240 176.870 0.305 0.000 0.998 98 L CA -1.081 53.886 54.840 0.212 0.000 0.820 98 L CB 1.872 43.960 42.059 0.049 0.000 1.270 98 L HN 0.290 nan 8.230 nan 0.000 0.415 99 L N 4.012 125.466 121.223 0.385 0.000 2.287 99 L HA 0.552 4.892 4.340 0.000 0.000 0.287 99 L C -0.373 176.562 176.870 0.108 0.000 1.022 99 L CA -0.352 54.590 54.840 0.168 0.000 0.814 99 L CB 1.278 43.355 42.059 0.030 0.000 1.217 99 L HN 0.563 nan 8.230 nan 0.000 0.420 100 R N 3.444 123.988 120.500 0.075 0.000 2.265 100 R HA 0.643 4.983 4.340 0.000 0.000 0.328 100 R C -0.722 175.585 176.300 0.011 0.000 0.969 100 R CA -0.044 56.076 56.100 0.033 0.000 0.832 100 R CB 0.913 31.228 30.300 0.026 0.000 1.139 100 R HN 0.798 nan 8.270 nan 0.000 0.457 101 S N 1.598 117.284 115.700 -0.023 0.000 2.681 101 S HA 0.351 4.821 4.470 0.000 0.000 0.270 101 S C -0.539 174.034 174.600 -0.045 0.000 1.209 101 S CA -0.645 57.528 58.200 -0.045 0.000 0.988 101 S CB 1.310 64.468 63.200 -0.071 0.000 1.006 101 S HN 0.656 nan 8.310 nan 0.000 0.558 102 S N 0.963 116.635 115.700 -0.047 0.000 2.451 102 S HA 0.630 5.100 4.470 0.000 0.000 0.301 102 S C -0.538 174.029 174.600 -0.055 0.000 1.116 102 S CA -0.749 57.425 58.200 -0.042 0.000 1.093 102 S CB -0.010 63.173 63.200 -0.028 0.000 1.017 102 S HN 0.602 nan 8.310 nan 0.000 0.482 103 V N 3.297 123.177 119.914 -0.058 0.000 2.960 103 V HA 0.651 4.771 4.120 0.000 0.000 0.315 103 V C 0.387 176.458 176.094 -0.038 0.000 1.087 103 V CA -0.921 61.341 62.300 -0.064 0.000 0.982 103 V CB 1.823 33.584 31.823 -0.102 0.000 1.039 103 V HN 0.821 nan 8.190 nan 0.000 0.437 104 N N 0.747 119.430 118.700 -0.029 0.000 2.405 104 N HA 0.105 4.845 4.740 0.000 0.000 0.175 104 N C -0.234 175.273 175.510 -0.005 0.000 1.051 104 N CA 0.742 53.784 53.050 -0.014 0.000 0.899 104 N CB 0.466 38.948 38.487 -0.009 0.000 1.000 104 N HN 0.969 nan 8.380 nan 0.000 0.451 105 D N -0.597 119.801 120.400 -0.004 0.000 2.527 105 D HA 0.283 4.923 4.640 0.000 0.000 0.233 105 D C 0.893 177.201 176.300 0.013 0.000 1.063 105 D CA -0.666 53.340 54.000 0.010 0.000 0.880 105 D CB 2.056 42.870 40.800 0.023 0.000 1.457 105 D HN -0.194 nan 8.370 nan 0.000 0.475 106 I N 2.221 122.804 120.570 0.022 0.000 2.127 106 I HA -0.051 4.119 4.170 0.000 0.000 0.241 106 I C 1.977 178.131 176.117 0.062 0.000 1.075 106 I CA 1.785 63.103 61.300 0.031 0.000 1.334 106 I CB -0.183 37.834 38.000 0.028 0.000 1.040 106 I HN 0.666 nan 8.210 nan 0.000 0.405 107 G N -0.388 108.460 108.800 0.080 0.000 2.564 107 G HA2 -0.233 3.727 3.960 0.000 0.000 0.217 107 G HA3 -0.233 3.727 3.960 0.000 0.000 0.217 107 G C 0.963 176.005 174.900 0.237 0.000 1.120 107 G CA 0.949 46.132 45.100 0.138 0.000 0.752 107 G HN 0.426 nan 8.290 nan 0.000 0.558 108 D N -0.458 120.014 120.400 0.121 0.000 2.363 108 D HA 0.057 4.698 4.640 0.000 0.000 0.214 108 D C 1.414 177.581 176.300 -0.222 0.000 1.093 108 D CA -0.059 53.932 54.000 -0.015 0.000 0.837 108 D CB 0.406 41.160 40.800 -0.077 0.000 0.948 108 D HN 0.260 nan 8.370 nan 0.000 0.507 109 D N 0.749 121.131 120.400 -0.030 0.000 2.149 109 D HA -0.176 4.464 4.640 0.000 0.000 0.198 109 D C 2.147 178.398 176.300 -0.081 0.000 0.990 109 D CA 0.976 54.947 54.000 -0.049 0.000 0.839 109 D CB -0.096 40.724 40.800 0.034 0.000 0.948 109 D HN 0.328 nan 8.370 nan 0.000 0.460 110 W N 1.798 123.099 121.300 0.002 0.000 2.321 110 W HA -0.241 4.419 4.660 0.000 0.000 0.285 110 W C 0.997 177.517 176.519 0.002 0.000 1.213 110 W CA 1.344 58.690 57.345 0.001 0.000 1.205 110 W CB -0.864 28.596 29.460 -0.001 0.000 1.134 110 W HN 0.218 nan 8.180 nan 0.000 0.549 111 K N 0.113 120.002 120.400 -0.851 0.000 2.399 111 K HA 0.580 4.900 4.320 0.000 0.000 0.204 111 K C 1.590 177.947 176.600 -0.404 0.000 1.023 111 K CA 0.618 56.406 56.287 -0.833 0.000 1.127 111 K CB 0.157 31.688 32.500 -1.615 0.000 0.856 111 K HN -0.064 nan 8.250 nan 0.000 0.514 112 A N 0.706 123.367 122.820 -0.264 0.000 2.178 112 A HA 0.126 4.446 4.320 0.000 0.000 0.211 112 A C 0.298 177.835 177.584 -0.078 0.000 1.157 112 A CA 0.219 52.160 52.037 -0.160 0.000 0.780 112 A CB 0.041 18.965 19.000 -0.126 0.000 0.828 112 A HN 0.260 nan 8.150 nan 0.000 0.476 113 T N 0.307 114.828 114.554 -0.055 0.000 2.779 113 T HA 0.562 4.912 4.350 0.000 0.000 0.280 113 T C -0.378 174.330 174.700 0.013 0.000 0.987 113 T CA -0.377 61.720 62.100 -0.004 0.000 0.966 113 T CB 1.631 70.501 68.868 0.002 0.000 0.933 113 T HN 0.339 nan 8.240 nan 0.000 0.442 114 R N 1.424 121.964 120.500 0.067 0.000 2.664 114 R HA 0.803 5.143 4.340 0.000 0.000 0.286 114 R C -1.246 175.089 176.300 0.059 0.000 0.967 114 R CA -0.636 55.525 56.100 0.101 0.000 0.933 114 R CB 1.621 32.051 30.300 0.217 0.000 1.146 114 R HN 0.461 nan 8.270 nan 0.000 0.468 115 V N 2.392 122.194 119.914 -0.186 0.000 2.789 115 V HA 0.963 5.083 4.120 0.000 0.000 0.311 115 V C -0.634 174.804 176.094 -1.094 0.000 1.073 115 V CA 0.048 62.018 62.300 -0.551 0.000 0.921 115 V CB 1.832 33.474 31.823 -0.302 0.000 1.009 115 V HN 0.912 nan 8.190 nan 0.000 0.426 116 G N 3.819 111.501 108.800 -1.864 0.000 2.548 116 G HA2 0.591 4.551 3.960 0.000 0.000 0.301 116 G HA3 0.591 4.551 3.960 0.000 0.000 0.301 116 G C -1.803 172.360 174.900 -1.228 0.000 1.349 116 G CA -0.095 44.062 45.100 -1.572 0.000 0.792 116 G HN 1.320 nan 8.290 nan 0.000 0.481 117 Y N -1.164 118.835 120.300 -0.502 0.000 2.659 117 Y HA 0.866 5.416 4.550 0.000 0.000 0.333 117 Y C -0.436 175.643 175.900 0.298 0.000 1.064 117 Y CA -1.571 56.464 58.100 -0.109 0.000 1.141 117 Y CB 1.700 40.135 38.460 -0.043 0.000 1.316 117 Y HN 0.627 nan 8.280 nan 0.000 0.509 118 N N -0.161 118.865 118.700 0.543 0.000 2.710 118 N HA 0.493 5.233 4.740 0.000 0.000 0.257 118 N C -2.185 173.567 175.510 0.402 0.000 1.140 118 N CA -0.636 52.663 53.050 0.415 0.000 0.953 118 N CB 2.229 40.997 38.487 0.468 0.000 1.664 118 N HN 0.647 nan 8.380 nan 0.000 0.497 119 I N 2.434 123.132 120.570 0.214 0.000 2.382 119 I HA 0.407 4.577 4.170 0.000 0.000 0.285 119 I C -0.894 175.284 176.117 0.102 0.000 1.007 119 I CA -0.441 60.998 61.300 0.233 0.000 1.142 119 I CB 0.598 38.729 38.000 0.218 0.000 1.289 119 I HN 0.303 nan 8.210 nan 0.000 0.453 120 F N 3.348 123.437 119.950 0.231 0.000 2.380 120 F HA 0.628 5.155 4.527 0.000 0.000 0.321 120 F C 0.759 176.756 175.800 0.328 0.000 1.103 120 F CA -0.326 57.807 58.000 0.221 0.000 1.067 120 F CB 1.829 40.854 39.000 0.042 0.000 1.265 120 F HN 0.227 nan 8.300 nan 0.000 0.517 121 T N 1.996 116.984 114.554 0.723 0.000 3.579 121 T HA 0.218 4.568 4.350 0.000 0.000 0.360 121 T C -0.658 174.284 174.700 0.404 0.000 1.285 121 T CA -0.832 61.599 62.100 0.553 0.000 1.127 121 T CB 0.639 69.682 68.868 0.291 0.000 1.244 121 T HN 0.481 nan 8.240 nan 0.000 0.476 122 R N 2.099 122.636 120.500 0.061 0.000 2.678 122 R HA 0.261 4.601 4.340 0.000 0.000 0.264 122 R C -0.199 175.996 176.300 -0.176 0.000 0.995 122 R CA 0.008 55.860 56.100 -0.414 0.000 1.098 122 R CB 0.286 30.262 30.300 -0.540 0.000 0.949 122 R HN 0.451 nan 8.270 nan 0.000 0.422 123 L N 0.000 121.087 121.223 -0.227 0.000 2.949 123 L HA 0.000 4.340 4.340 0.000 0.000 0.249 123 L CA 0.000 54.772 54.840 -0.113 0.000 0.813 123 L CB 0.000 42.022 42.059 -0.062 0.000 0.961 123 L HN 0.000 nan 8.230 nan 0.000 0.502