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 3knn_1_K DATA FIRST_RESID 11 DATA SEQUENCE KRQVASGRAY IHASYNNTIV TITDPDGNPI TWSSGGVIGY KGSRKGTPYA DATA SEQUENCE AQLAALDAAK KAMAYGMQSV DVIVRGTGAG REQAIRALQA SGLQVKSIVD DATA SEQUENCE DTPVPHNGCR PKKKFRKAS 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 11 K HA 0.000 nan 4.320 nan 0.000 0.191 11 K C 0.000 176.600 176.600 -0.000 0.000 0.988 11 K CA 0.000 56.267 56.287 -0.033 0.000 0.838 11 K CB 0.000 32.508 32.500 0.012 0.000 1.064 12 R N 1.592 122.159 120.500 0.112 0.000 2.607 12 R HA 0.353 4.693 4.340 -0.000 0.000 0.261 12 R C -1.091 175.320 176.300 0.186 0.000 1.051 12 R CA -0.120 56.054 56.100 0.122 0.000 1.110 12 R CB 1.163 31.537 30.300 0.124 0.000 1.158 12 R HN -0.026 nan 8.270 nan 0.000 0.543 13 Q N 1.529 121.403 119.800 0.124 0.000 2.280 13 Q HA 0.353 4.693 4.340 -0.000 0.000 0.259 13 Q C -1.814 174.236 176.000 0.083 0.000 0.964 13 Q CA -0.817 55.063 55.803 0.129 0.000 0.844 13 Q CB 2.633 31.418 28.738 0.079 0.000 1.334 13 Q HN 0.487 nan 8.270 nan 0.000 0.423 14 V N -1.309 118.654 119.914 0.082 0.000 2.711 14 V HA 0.748 4.868 4.120 -0.000 0.000 0.304 14 V C 0.458 176.578 176.094 0.044 0.000 1.097 14 V CA -0.317 62.014 62.300 0.052 0.000 0.906 14 V CB 1.223 33.072 31.823 0.044 0.000 1.015 14 V HN 0.849 nan 8.190 nan 0.000 0.427 15 A N 2.971 125.811 122.820 0.034 0.000 1.877 15 A HA 0.004 4.324 4.320 -0.000 0.000 0.216 15 A C 1.597 179.193 177.584 0.019 0.000 1.186 15 A CA 1.926 53.979 52.037 0.026 0.000 0.620 15 A CB -0.418 18.595 19.000 0.021 0.000 0.822 15 A HN 1.228 nan 8.150 nan 0.000 0.443 16 S N -0.065 115.644 115.700 0.016 0.000 2.416 16 S HA 0.497 4.967 4.470 -0.000 0.000 0.302 16 S C 0.378 174.985 174.600 0.012 0.000 1.120 16 S CA -0.013 58.193 58.200 0.011 0.000 1.067 16 S CB -0.247 62.959 63.200 0.009 0.000 1.057 16 S HN 0.696 nan 8.310 nan 0.000 0.518 17 G N 3.489 112.293 108.800 0.008 0.000 3.209 17 G HA2 0.709 4.669 3.960 -0.000 0.000 0.236 17 G HA3 0.709 4.669 3.960 -0.000 0.000 0.236 17 G C -0.957 173.944 174.900 0.002 0.000 1.329 17 G CA -0.781 44.326 45.100 0.011 0.000 1.015 17 G HN 0.629 nan 8.290 nan 0.000 0.571 18 R N -1.969 118.540 120.500 0.015 0.000 2.867 18 R HA 0.701 5.041 4.340 -0.000 0.000 0.268 18 R C -1.314 174.982 176.300 -0.006 0.000 1.014 18 R CA -0.399 55.689 56.100 -0.021 0.000 0.946 18 R CB 2.186 32.498 30.300 0.020 0.000 1.208 18 R HN 0.843 nan 8.270 nan 0.000 0.477 19 A N 2.383 125.138 122.820 -0.109 0.000 2.499 19 A HA 0.441 4.761 4.320 -0.000 0.000 0.280 19 A C -1.849 175.674 177.584 -0.102 0.000 1.135 19 A CA -0.441 51.577 52.037 -0.032 0.000 0.744 19 A CB 0.474 19.456 19.000 -0.029 0.000 1.213 19 A HN 0.585 nan 8.150 nan 0.000 0.434 20 Y N 1.657 121.969 120.300 0.020 0.000 2.320 20 Y HA 0.563 5.113 4.550 -0.000 0.000 0.334 20 Y C 0.028 175.952 175.900 0.040 0.000 1.055 20 Y CA -0.671 57.444 58.100 0.026 0.000 1.143 20 Y CB 1.487 39.960 38.460 0.023 0.000 1.193 20 Y HN 0.499 nan 8.280 nan 0.000 0.477 21 I N 3.387 124.053 120.570 0.159 0.000 2.388 21 I HA 0.119 4.289 4.170 -0.000 0.000 0.281 21 I C -0.568 175.618 176.117 0.116 0.000 1.046 21 I CA -0.560 60.806 61.300 0.111 0.000 1.187 21 I CB 0.299 38.324 38.000 0.042 0.000 1.351 21 I HN 0.532 nan 8.210 nan 0.000 0.472 22 H N 5.904 125.000 119.070 0.042 0.000 2.741 22 H HA 0.776 5.332 4.556 -0.000 0.000 0.282 22 H C -0.576 174.745 175.328 -0.011 0.000 1.122 22 H CA -0.418 55.635 56.048 0.009 0.000 1.293 22 H CB 0.592 30.348 29.762 -0.010 0.000 1.415 22 H HN 0.643 nan 8.280 nan 0.000 0.472 23 A N 4.262 126.929 122.820 -0.255 0.000 2.331 23 A HA 0.577 4.897 4.320 -0.000 0.000 0.320 23 A C -0.247 177.130 177.584 -0.344 0.000 1.138 23 A CA -0.167 51.749 52.037 -0.202 0.000 0.790 23 A CB 0.922 19.843 19.000 -0.132 0.000 1.206 23 A HN 0.781 nan 8.150 nan 0.000 0.470 24 S N 1.047 116.596 115.700 -0.252 0.000 2.894 24 S HA 0.625 5.095 4.470 -0.000 0.000 0.298 24 S C 0.111 174.537 174.600 -0.289 0.000 1.054 24 S CA -0.311 57.713 58.200 -0.294 0.000 0.903 24 S CB 0.095 63.270 63.200 -0.042 0.000 1.356 24 S HN 0.559 nan 8.310 nan 0.000 0.626 25 Y N 0.409 120.727 120.300 0.029 0.000 2.449 25 Y HA 0.441 4.991 4.550 -0.000 0.000 0.254 25 Y C 1.844 177.762 175.900 0.030 0.000 1.140 25 Y CA -0.435 57.680 58.100 0.024 0.000 1.272 25 Y CB -0.132 38.340 38.460 0.019 0.000 1.114 25 Y HN 0.450 nan 8.280 nan 0.000 0.525 26 N N -0.238 118.572 118.700 0.183 0.000 2.322 26 N HA 0.037 4.777 4.740 -0.000 0.000 0.181 26 N C -0.063 175.505 175.510 0.095 0.000 1.088 26 N CA 0.462 53.589 53.050 0.128 0.000 0.885 26 N CB 0.491 39.054 38.487 0.127 0.000 1.013 26 N HN 0.237 nan 8.380 nan 0.000 0.472 27 N N -0.936 117.815 118.700 0.084 0.000 3.501 27 N HA 0.126 4.866 4.740 -0.000 0.000 0.235 27 N C -1.933 173.619 175.510 0.069 0.000 1.442 27 N CA -0.058 53.041 53.050 0.081 0.000 0.872 27 N CB 1.024 39.566 38.487 0.091 0.000 1.414 27 N HN -0.280 nan 8.380 nan 0.000 0.485 28 T N 1.357 115.959 114.554 0.080 0.000 2.985 28 T HA 0.396 4.746 4.350 -0.000 0.000 0.315 28 T C -0.729 174.035 174.700 0.107 0.000 1.001 28 T CA -0.301 61.844 62.100 0.075 0.000 1.016 28 T CB 0.467 69.363 68.868 0.048 0.000 0.993 28 T HN 0.412 nan 8.240 nan 0.000 0.454 29 I N 5.602 126.253 120.570 0.136 0.000 2.312 29 I HA 0.570 4.740 4.170 -0.000 0.000 0.290 29 I C -0.298 175.906 176.117 0.145 0.000 1.008 29 I CA -0.887 60.492 61.300 0.132 0.000 1.226 29 I CB 0.589 38.612 38.000 0.038 0.000 1.371 29 I HN 0.424 nan 8.210 nan 0.000 0.468 30 V N 3.822 123.835 119.914 0.166 0.000 2.435 30 V HA 0.754 4.873 4.120 -0.000 0.000 0.290 30 V C -0.066 176.149 176.094 0.201 0.000 1.030 30 V CA -0.300 62.094 62.300 0.157 0.000 0.881 30 V CB 1.108 33.000 31.823 0.115 0.000 0.983 30 V HN 0.814 nan 8.190 nan 0.000 0.445 31 T N 6.095 120.765 114.554 0.193 0.000 2.937 31 T HA 0.597 4.947 4.350 -0.000 0.000 0.297 31 T C -0.609 174.215 174.700 0.207 0.000 0.991 31 T CA -0.493 61.730 62.100 0.205 0.000 0.990 31 T CB 0.665 69.602 68.868 0.115 0.000 0.991 31 T HN 0.864 nan 8.240 nan 0.000 0.440 32 I N 3.526 124.183 120.570 0.145 0.000 2.353 32 I HA 0.708 4.878 4.170 -0.000 0.000 0.293 32 I C 0.599 176.765 176.117 0.081 0.000 0.992 32 I CA -0.704 60.660 61.300 0.107 0.000 1.268 32 I CB 1.446 39.467 38.000 0.035 0.000 1.387 32 I HN 0.631 nan 8.210 nan 0.000 0.478 33 T N 1.343 115.966 114.554 0.114 0.000 2.644 33 T HA 0.492 4.842 4.350 -0.000 0.000 0.253 33 T C -0.205 174.525 174.700 0.050 0.000 0.910 33 T CA -0.347 61.801 62.100 0.080 0.000 1.066 33 T CB 1.610 70.560 68.868 0.136 0.000 1.484 33 T HN 0.753 nan 8.240 nan 0.000 0.560 34 D N -0.201 120.230 120.400 0.051 0.000 2.570 34 D HA 0.437 5.077 4.640 -0.000 0.000 0.266 34 D C -2.311 174.018 176.300 0.049 0.000 1.182 34 D CA -1.955 52.069 54.000 0.039 0.000 1.088 34 D CB -0.561 40.258 40.800 0.032 0.000 1.186 34 D HN 0.307 nan 8.370 nan 0.000 0.618 35 P HA 0.212 nan 4.420 nan 0.000 0.253 35 P C -0.570 176.756 177.300 0.043 0.000 1.260 35 P CA 0.563 63.684 63.100 0.035 0.000 0.800 35 P CB 0.215 31.929 31.700 0.024 0.000 1.162 36 D N -2.181 118.248 120.400 0.049 0.000 2.500 36 D HA 0.198 4.838 4.640 -0.000 0.000 0.217 36 D C 1.426 177.761 176.300 0.058 0.000 1.159 36 D CA 0.261 54.288 54.000 0.045 0.000 0.828 36 D CB 0.027 40.844 40.800 0.028 0.000 1.039 36 D HN 0.023 nan 8.370 nan 0.000 0.512 37 G N 1.437 110.294 108.800 0.094 0.000 2.136 37 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.242 37 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.242 37 G C -0.035 174.873 174.900 0.013 0.000 0.989 37 G CA -0.418 44.745 45.100 0.104 0.000 0.682 37 G HN 0.214 nan 8.290 nan 0.000 0.522 38 N N 1.725 120.439 118.700 0.022 0.000 2.415 38 N HA 0.328 5.068 4.740 -0.000 0.000 0.246 38 N C -2.676 172.838 175.510 0.007 0.000 1.078 38 N CA -1.088 51.964 53.050 0.003 0.000 0.942 38 N CB 1.068 39.561 38.487 0.011 0.000 1.140 38 N HN 0.051 nan 8.380 nan 0.000 0.501 39 P HA -0.089 nan 4.420 nan 0.000 0.249 39 P C 0.803 178.100 177.300 -0.005 0.000 1.140 39 P CA 0.190 63.299 63.100 0.015 0.000 0.803 39 P CB 0.322 32.036 31.700 0.024 0.000 0.745 40 I N 1.169 121.704 120.570 -0.057 0.000 2.400 40 I HA 0.045 4.215 4.170 -0.000 0.000 0.248 40 I C 1.295 177.238 176.117 -0.290 0.000 1.109 40 I CA 1.609 62.776 61.300 -0.222 0.000 1.425 40 I CB -0.799 37.027 38.000 -0.290 0.000 1.094 40 I HN 0.312 nan 8.210 nan 0.000 0.425 41 T N 0.431 114.905 114.554 -0.135 0.000 2.770 41 T HA 0.432 4.782 4.350 -0.000 0.000 0.323 41 T C -2.368 172.375 174.700 0.071 0.000 1.683 41 T CA -0.729 61.307 62.100 -0.107 0.000 1.024 41 T CB 1.187 69.906 68.868 -0.248 0.000 1.557 41 T HN 0.303 nan 8.240 nan 0.000 0.494 42 W N 0.802 122.066 121.300 -0.059 0.000 3.074 42 W HA 0.801 5.461 4.660 -0.000 0.000 0.332 42 W C -1.612 174.892 176.519 -0.025 0.000 1.253 42 W CA -0.846 56.477 57.345 -0.036 0.000 1.180 42 W CB 0.853 30.292 29.460 -0.036 0.000 1.445 42 W HN 0.868 nan 8.180 nan 0.000 0.573 43 S N 0.721 116.629 115.700 0.346 0.000 2.565 43 S HA 0.761 5.231 4.470 -0.000 0.000 0.269 43 S C -0.836 173.972 174.600 0.346 0.000 1.153 43 S CA 0.186 58.498 58.200 0.187 0.000 0.835 43 S CB 1.495 64.685 63.200 -0.016 0.000 1.122 43 S HN 1.040 nan 8.310 nan 0.000 0.462 44 S N 1.278 117.143 115.700 0.275 0.000 2.929 44 S HA 0.687 5.157 4.470 -0.000 0.000 0.311 44 S C 1.175 175.855 174.600 0.133 0.000 1.213 44 S CA -0.186 58.140 58.200 0.211 0.000 0.908 44 S CB 0.417 63.765 63.200 0.246 0.000 1.287 44 S HN 1.138 nan 8.310 nan 0.000 0.594 45 G N 0.694 109.569 108.800 0.124 0.000 2.484 45 G HA2 0.131 4.091 3.960 -0.000 0.000 0.215 45 G HA3 0.131 4.091 3.960 -0.000 0.000 0.215 45 G C 1.422 176.398 174.900 0.127 0.000 1.219 45 G CA 0.873 46.045 45.100 0.120 0.000 0.791 45 G HN 1.214 nan 8.290 nan 0.000 0.550 46 G N 0.163 109.042 108.800 0.132 0.000 2.462 46 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.220 46 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.220 46 G C 1.715 176.670 174.900 0.091 0.000 1.121 46 G CA 1.103 46.276 45.100 0.121 0.000 0.758 46 G HN 0.345 nan 8.290 nan 0.000 0.559 47 V N 1.288 121.264 119.914 0.102 0.000 2.568 47 V HA -0.077 4.043 4.120 -0.000 0.000 0.253 47 V C 1.500 177.579 176.094 -0.026 0.000 1.072 47 V CA 0.616 62.941 62.300 0.041 0.000 1.084 47 V CB -0.514 31.331 31.823 0.036 0.000 0.676 47 V HN 0.218 nan 8.190 nan 0.000 0.469 48 I N 0.068 120.619 120.570 -0.032 0.000 3.078 48 I HA 0.301 4.471 4.170 -0.000 0.000 0.318 48 I C 1.702 177.737 176.117 -0.138 0.000 1.016 48 I CA 0.145 61.369 61.300 -0.126 0.000 1.130 48 I CB 0.198 38.078 38.000 -0.200 0.000 1.397 48 I HN 0.161 nan 8.210 nan 0.000 0.570 49 G N 2.093 110.738 108.800 -0.258 0.000 3.286 49 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.213 49 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.213 49 G C 0.018 174.864 174.900 -0.090 0.000 1.274 49 G CA 0.277 45.262 45.100 -0.192 0.000 1.218 49 G HN 0.502 nan 8.290 nan 0.000 0.504 50 Y N -0.814 119.501 120.300 0.025 0.000 2.602 50 Y HA 0.581 5.131 4.550 -0.000 0.000 0.342 50 Y C 0.449 176.371 175.900 0.037 0.000 1.029 50 Y CA -1.463 56.658 58.100 0.035 0.000 1.080 50 Y CB 2.301 40.783 38.460 0.036 0.000 1.284 50 Y HN 0.147 nan 8.280 nan 0.000 0.485 51 K N -0.327 120.202 120.400 0.216 0.000 2.571 51 K HA 0.760 5.080 4.320 -0.000 0.000 0.289 51 K C -0.060 176.585 176.600 0.074 0.000 1.028 51 K CA -0.507 55.854 56.287 0.122 0.000 0.895 51 K CB 1.860 34.419 32.500 0.098 0.000 1.534 51 K HN 0.780 nan 8.250 nan 0.000 0.421 52 G N 0.983 109.818 108.800 0.059 0.000 2.543 52 G HA2 -0.402 3.557 3.960 -0.000 0.000 0.286 52 G HA3 -0.402 3.557 3.960 -0.000 0.000 0.286 52 G C 0.813 175.732 174.900 0.032 0.000 1.153 52 G CA 0.893 46.016 45.100 0.038 0.000 0.968 52 G HN 1.142 nan 8.290 nan 0.000 0.544 53 S N 0.659 116.365 115.700 0.010 0.000 2.470 53 S HA 0.110 4.580 4.470 -0.000 0.000 0.222 53 S C 2.042 176.632 174.600 -0.017 0.000 1.024 53 S CA 1.053 59.257 58.200 0.007 0.000 0.931 53 S CB -0.035 63.165 63.200 0.000 0.000 0.791 53 S HN 0.781 nan 8.310 nan 0.000 0.513 54 R N 2.394 122.848 120.500 -0.076 0.000 2.117 54 R HA -0.057 4.283 4.340 -0.000 0.000 0.243 54 R C 1.786 178.040 176.300 -0.076 0.000 1.143 54 R CA 1.307 57.292 56.100 -0.192 0.000 0.968 54 R CB -0.650 29.356 30.300 -0.489 0.000 0.863 54 R HN 0.476 nan 8.270 nan 0.000 0.444 55 K N 0.268 120.686 120.400 0.030 0.000 2.362 55 K HA -0.108 4.212 4.320 -0.000 0.000 0.202 55 K C 2.079 178.727 176.600 0.080 0.000 1.045 55 K CA 1.176 57.526 56.287 0.105 0.000 0.936 55 K CB -0.208 32.358 32.500 0.111 0.000 0.747 55 K HN 0.393 nan 8.250 nan 0.000 0.467 56 G N 0.840 109.673 108.800 0.056 0.000 2.426 56 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.214 56 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.214 56 G C 0.400 175.335 174.900 0.058 0.000 1.156 56 G CA -0.021 45.116 45.100 0.061 0.000 0.802 56 G HN 0.186 nan 8.290 nan 0.000 0.534 57 T N 2.865 117.449 114.554 0.051 0.000 2.870 57 T HA 0.033 4.383 4.350 -0.000 0.000 0.311 57 T C -0.963 173.795 174.700 0.096 0.000 1.052 57 T CA 0.239 62.383 62.100 0.074 0.000 1.131 57 T CB 1.341 70.263 68.868 0.091 0.000 1.082 57 T HN 0.143 nan 8.240 nan 0.000 0.511 58 P HA -0.087 nan 4.420 nan 0.000 0.229 58 P C 1.142 178.529 177.300 0.146 0.000 1.160 58 P CA 0.733 63.892 63.100 0.098 0.000 0.777 58 P CB 0.034 31.785 31.700 0.083 0.000 0.814 59 Y N 2.121 122.460 120.300 0.066 0.000 2.109 59 Y HA -0.050 4.500 4.550 -0.000 0.000 0.285 59 Y C 2.564 178.537 175.900 0.121 0.000 1.131 59 Y CA 1.717 59.870 58.100 0.089 0.000 1.121 59 Y CB -1.289 37.236 38.460 0.108 0.000 0.987 59 Y HN -0.062 nan 8.280 nan 0.000 0.495 60 A N 0.984 123.725 122.820 -0.132 0.000 1.898 60 A HA -0.035 4.285 4.320 -0.000 0.000 0.216 60 A C 2.440 179.976 177.584 -0.081 0.000 1.181 60 A CA 1.920 53.853 52.037 -0.173 0.000 0.620 60 A CB -1.600 17.532 19.000 0.222 0.000 0.819 60 A HN 0.675 nan 8.150 nan 0.000 0.442 61 A N -0.703 122.120 122.820 0.005 0.000 2.084 61 A HA -0.256 4.064 4.320 -0.000 0.000 0.221 61 A C 2.161 179.743 177.584 -0.004 0.000 1.161 61 A CA 1.932 53.979 52.037 0.017 0.000 0.653 61 A CB -0.470 18.549 19.000 0.032 0.000 0.802 61 A HN 0.722 nan 8.150 nan 0.000 0.457 62 Q N -0.773 119.010 119.800 -0.028 0.000 2.134 62 Q HA 0.057 4.397 4.340 -0.000 0.000 0.195 62 Q C 2.011 177.968 176.000 -0.071 0.000 0.958 62 Q CA 0.806 56.595 55.803 -0.023 0.000 0.840 62 Q CB -0.212 28.538 28.738 0.020 0.000 0.918 62 Q HN 0.603 nan 8.270 nan 0.000 0.467 63 L N 0.830 121.944 121.223 -0.181 0.000 2.349 63 L HA -0.161 4.179 4.340 -0.000 0.000 0.220 63 L C 2.149 178.945 176.870 -0.125 0.000 1.130 63 L CA 1.087 55.800 54.840 -0.213 0.000 0.791 63 L CB -0.227 41.571 42.059 -0.435 0.000 0.918 63 L HN 0.348 nan 8.230 nan 0.000 0.444 64 A N -0.783 121.990 122.820 -0.078 0.000 1.861 64 A HA 0.033 4.353 4.320 -0.000 0.000 0.212 64 A C 2.383 179.962 177.584 -0.008 0.000 1.199 64 A CA 0.887 52.907 52.037 -0.028 0.000 0.613 64 A CB -0.745 18.265 19.000 0.017 0.000 0.846 64 A HN 0.399 nan 8.150 nan 0.000 0.446 65 A N -0.511 122.309 122.820 0.001 0.000 2.139 65 A HA -0.026 4.294 4.320 -0.000 0.000 0.221 65 A C 2.024 179.607 177.584 -0.002 0.000 1.159 65 A CA 1.437 53.481 52.037 0.011 0.000 0.662 65 A CB -0.502 18.505 19.000 0.012 0.000 0.796 65 A HN 0.490 nan 8.150 nan 0.000 0.463 66 L N -1.497 119.715 121.223 -0.018 0.000 2.194 66 L HA -0.043 4.297 4.340 -0.000 0.000 0.197 66 L C 2.433 179.286 176.870 -0.028 0.000 1.106 66 L CA 1.105 55.932 54.840 -0.020 0.000 0.785 66 L CB -0.628 41.415 42.059 -0.027 0.000 0.960 66 L HN 0.374 nan 8.230 nan 0.000 0.465 67 D N 0.518 120.891 120.400 -0.045 0.000 2.218 67 D HA -0.259 4.381 4.640 -0.000 0.000 0.194 67 D C 1.855 178.122 176.300 -0.055 0.000 1.007 67 D CA 1.884 55.850 54.000 -0.057 0.000 0.879 67 D CB 0.206 40.959 40.800 -0.078 0.000 0.918 67 D HN 0.331 nan 8.370 nan 0.000 0.449 68 A N 0.744 123.541 122.820 -0.038 0.000 1.832 68 A HA 0.173 4.493 4.320 -0.000 0.000 0.214 68 A C 2.546 180.117 177.584 -0.022 0.000 1.204 68 A CA 2.617 54.637 52.037 -0.029 0.000 0.606 68 A CB -1.406 17.604 19.000 0.016 0.000 0.849 68 A HN 0.344 nan 8.150 nan 0.000 0.445 69 A N 0.202 123.017 122.820 -0.008 0.000 1.881 69 A HA -0.327 3.993 4.320 -0.000 0.000 0.219 69 A C 2.173 179.753 177.584 -0.006 0.000 1.215 69 A CA 2.789 54.823 52.037 -0.004 0.000 0.648 69 A CB -0.843 18.156 19.000 -0.001 0.000 0.832 69 A HN 0.611 nan 8.150 nan 0.000 0.455 70 K N -0.130 120.264 120.400 -0.009 0.000 2.032 70 K HA -0.298 4.022 4.320 -0.000 0.000 0.218 70 K C 2.019 178.622 176.600 0.004 0.000 1.054 70 K CA 2.331 58.615 56.287 -0.005 0.000 0.941 70 K CB -0.362 32.129 32.500 -0.015 0.000 0.720 70 K HN 0.523 nan 8.250 nan 0.000 0.449 71 K N -0.103 120.293 120.400 -0.008 0.000 2.152 71 K HA -0.145 4.175 4.320 -0.000 0.000 0.206 71 K C 2.186 178.805 176.600 0.031 0.000 1.048 71 K CA 1.203 57.497 56.287 0.011 0.000 0.933 71 K CB -0.214 32.261 32.500 -0.041 0.000 0.721 71 K HN 0.341 nan 8.250 nan 0.000 0.447 72 A N 1.315 124.129 122.820 -0.010 0.000 1.940 72 A HA -0.176 4.144 4.320 -0.000 0.000 0.219 72 A C 2.078 179.690 177.584 0.048 0.000 1.176 72 A CA 1.555 53.581 52.037 -0.018 0.000 0.631 72 A CB -0.462 18.526 19.000 -0.019 0.000 0.814 72 A HN 0.218 nan 8.150 nan 0.000 0.446 73 M N -0.697 118.935 119.600 0.053 0.000 2.319 73 M HA -0.046 4.434 4.480 -0.000 0.000 0.265 73 M C 2.427 178.785 176.300 0.096 0.000 1.068 73 M CA 0.925 56.262 55.300 0.061 0.000 1.118 73 M CB -0.346 32.275 32.600 0.035 0.000 1.395 73 M HN 0.472 nan 8.290 nan 0.000 0.435 74 A N 0.004 122.906 122.820 0.138 0.000 1.917 74 A HA -0.189 4.131 4.320 -0.000 0.000 0.219 74 A C 1.377 179.061 177.584 0.167 0.000 1.182 74 A CA 1.652 53.777 52.037 0.146 0.000 0.633 74 A CB -0.915 18.204 19.000 0.197 0.000 0.819 74 A HN 0.537 nan 8.150 nan 0.000 0.448 75 Y N -0.289 120.007 120.300 -0.008 0.000 2.470 75 Y HA 0.403 4.953 4.550 -0.000 0.000 0.284 75 Y C 1.448 177.348 175.900 0.001 0.000 1.188 75 Y CA -0.521 57.578 58.100 -0.003 0.000 1.269 75 Y CB -0.696 37.764 38.460 0.001 0.000 1.094 75 Y HN 0.447 nan 8.280 nan 0.000 0.518 76 G N 1.425 110.314 108.800 0.149 0.000 2.540 76 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.260 76 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.260 76 G C -0.548 174.393 174.900 0.068 0.000 0.993 76 G CA -0.196 44.954 45.100 0.083 0.000 1.327 76 G HN 0.172 nan 8.290 nan 0.000 0.485 77 M N 1.200 120.831 119.600 0.052 0.000 2.268 77 M HA 0.581 5.061 4.480 -0.000 0.000 0.344 77 M C 0.908 177.221 176.300 0.022 0.000 1.106 77 M CA -0.691 54.628 55.300 0.032 0.000 1.010 77 M CB 1.465 34.077 32.600 0.019 0.000 1.649 77 M HN 0.366 nan 8.290 nan 0.000 0.443 78 Q N 1.357 121.167 119.800 0.017 0.000 2.527 78 Q HA 0.347 4.687 4.340 -0.000 0.000 0.194 78 Q C -0.077 175.926 176.000 0.006 0.000 0.963 78 Q CA 0.662 56.472 55.803 0.011 0.000 0.861 78 Q CB 0.008 28.753 28.738 0.011 0.000 1.051 78 Q HN 0.806 nan 8.270 nan 0.000 0.605 79 S N 0.292 115.994 115.700 0.003 0.000 2.600 79 S HA 0.737 5.207 4.470 -0.000 0.000 0.300 79 S C -0.347 174.249 174.600 -0.007 0.000 1.087 79 S CA -0.657 57.541 58.200 -0.003 0.000 0.965 79 S CB 2.179 65.377 63.200 -0.004 0.000 1.089 79 S HN 0.202 nan 8.310 nan 0.000 0.496 80 V N -1.525 118.379 119.914 -0.015 0.000 2.789 80 V HA 0.525 4.645 4.120 -0.000 0.000 0.300 80 V C -1.892 174.175 176.094 -0.045 0.000 1.184 80 V CA -1.028 61.257 62.300 -0.026 0.000 0.930 80 V CB 1.265 33.075 31.823 -0.022 0.000 1.041 80 V HN 0.799 nan 8.190 nan 0.000 0.430 81 D N 3.400 123.762 120.400 -0.064 0.000 2.339 81 D HA 0.452 5.091 4.640 -0.000 0.000 0.256 81 D C 0.398 176.619 176.300 -0.132 0.000 1.214 81 D CA 0.229 54.178 54.000 -0.085 0.000 0.877 81 D CB 1.611 42.358 40.800 -0.088 0.000 1.111 81 D HN 0.624 nan 8.370 nan 0.000 0.478 82 V N 3.840 123.691 119.914 -0.106 0.000 2.843 82 V HA 0.193 4.313 4.120 -0.000 0.000 0.305 82 V C 0.659 176.653 176.094 -0.167 0.000 1.065 82 V CA 0.005 62.234 62.300 -0.119 0.000 1.116 82 V CB 0.592 32.375 31.823 -0.066 0.000 0.968 82 V HN 0.450 nan 8.190 nan 0.000 0.487 83 I N 4.605 125.052 120.570 -0.204 0.000 2.563 83 I HA 0.280 4.450 4.170 -0.000 0.000 0.281 83 I C -0.484 175.593 176.117 -0.067 0.000 1.110 83 I CA -0.552 60.629 61.300 -0.199 0.000 1.073 83 I CB 1.794 39.521 38.000 -0.455 0.000 1.215 83 I HN 0.473 nan 8.210 nan 0.000 0.460 84 V N 3.060 122.957 119.914 -0.028 0.000 2.644 84 V HA 0.646 4.766 4.120 -0.000 0.000 0.295 84 V C -0.057 176.045 176.094 0.013 0.000 1.053 84 V CA -0.572 61.729 62.300 0.001 0.000 0.987 84 V CB 1.624 33.435 31.823 -0.019 0.000 1.006 84 V HN 0.688 nan 8.190 nan 0.000 0.472 85 R N 2.572 123.076 120.500 0.007 0.000 2.451 85 R HA 0.638 4.978 4.340 -0.000 0.000 0.307 85 R C 0.365 176.595 176.300 -0.116 0.000 0.965 85 R CA 0.037 56.131 56.100 -0.011 0.000 0.865 85 R CB 1.589 31.936 30.300 0.078 0.000 1.174 85 R HN 1.608 nan 8.270 nan 0.000 0.455 86 G N 2.146 110.893 108.800 -0.087 0.000 2.954 86 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.672 86 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.672 86 G C 0.114 174.914 174.900 -0.167 0.000 1.598 86 G CA -0.402 44.626 45.100 -0.119 0.000 1.063 86 G HN 0.561 nan 8.290 nan 0.000 0.584 87 T N 0.348 114.803 114.554 -0.166 0.000 2.506 87 T HA 0.473 4.823 4.350 -0.000 0.000 0.377 87 T C 1.169 175.660 174.700 -0.349 0.000 1.058 87 T CA 1.552 63.523 62.100 -0.214 0.000 1.051 87 T CB 0.212 68.959 68.868 -0.202 0.000 1.032 87 T HN 2.488 nan 8.240 nan 0.000 0.541 88 G N -1.923 106.670 108.800 -0.346 0.000 2.343 88 G HA2 0.531 4.491 3.960 -0.000 0.000 0.298 88 G HA3 0.531 4.491 3.960 -0.000 0.000 0.298 88 G C 0.222 175.047 174.900 -0.124 0.000 1.644 88 G CA 0.030 44.941 45.100 -0.316 0.000 0.958 88 G HN 0.758 nan 8.290 nan 0.000 0.702 89 A N 0.573 123.359 122.820 -0.056 0.000 1.828 89 A HA 0.351 4.671 4.320 -0.000 0.000 0.215 89 A C 2.474 180.065 177.584 0.012 0.000 1.203 89 A CA 2.672 54.721 52.037 0.018 0.000 0.614 89 A CB -0.980 18.052 19.000 0.053 0.000 0.844 89 A HN 2.198 nan 8.150 nan 0.000 0.445 90 G N -1.161 107.647 108.800 0.013 0.000 3.295 90 G HA2 0.074 4.034 3.960 -0.000 0.000 0.231 90 G HA3 0.074 4.034 3.960 -0.000 0.000 0.231 90 G C 1.214 176.114 174.900 -0.001 0.000 1.277 90 G CA 0.290 45.403 45.100 0.021 0.000 1.013 90 G HN 0.292 nan 8.290 nan 0.000 0.509 91 R N 1.000 121.486 120.500 -0.023 0.000 2.112 91 R HA -0.146 4.194 4.340 -0.000 0.000 0.242 91 R C 2.181 178.471 176.300 -0.017 0.000 1.137 91 R CA 2.023 58.100 56.100 -0.040 0.000 0.944 91 R CB -0.455 29.812 30.300 -0.055 0.000 0.857 91 R HN 0.441 nan 8.270 nan 0.000 0.435 92 E N 0.103 120.301 120.200 -0.004 0.000 2.028 92 E HA -0.117 4.233 4.350 -0.000 0.000 0.190 92 E C 1.859 178.465 176.600 0.011 0.000 0.984 92 E CA 1.209 57.611 56.400 0.003 0.000 0.800 92 E CB -0.161 29.544 29.700 0.009 0.000 0.758 92 E HN 0.203 nan 8.360 nan 0.000 0.448 93 Q N 0.500 120.313 119.800 0.021 0.000 2.197 93 Q HA -0.220 4.120 4.340 -0.000 0.000 0.211 93 Q C 2.118 178.130 176.000 0.021 0.000 0.993 93 Q CA 1.716 57.537 55.803 0.030 0.000 0.883 93 Q CB -1.167 27.599 28.738 0.047 0.000 0.916 93 Q HN 0.396 nan 8.270 nan 0.000 0.418 94 A N 1.001 123.830 122.820 0.015 0.000 1.883 94 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 94 A C 2.019 179.609 177.584 0.010 0.000 1.186 94 A CA 1.387 53.432 52.037 0.013 0.000 0.624 94 A CB -0.481 18.527 19.000 0.013 0.000 0.822 94 A HN 0.262 nan 8.150 nan 0.000 0.444 95 I N -0.548 120.025 120.570 0.005 0.000 2.040 95 I HA -0.234 3.936 4.170 -0.000 0.000 0.224 95 I C 2.524 178.644 176.117 0.005 0.000 1.038 95 I CA 1.832 63.133 61.300 0.001 0.000 1.330 95 I CB -1.612 36.387 38.000 -0.002 0.000 1.076 95 I HN 0.314 nan 8.210 nan 0.000 0.388 96 R N 0.740 121.245 120.500 0.009 0.000 2.178 96 R HA -0.249 4.091 4.340 -0.000 0.000 0.257 96 R C 2.290 178.598 176.300 0.015 0.000 1.163 96 R CA 1.992 58.099 56.100 0.012 0.000 0.981 96 R CB -0.761 29.549 30.300 0.017 0.000 0.878 96 R HN 0.589 nan 8.270 nan 0.000 0.454 97 A N 1.100 123.930 122.820 0.017 0.000 1.841 97 A HA -0.187 4.133 4.320 -0.000 0.000 0.216 97 A C 2.153 179.743 177.584 0.010 0.000 1.199 97 A CA 1.515 53.562 52.037 0.016 0.000 0.621 97 A CB -0.794 18.214 19.000 0.013 0.000 0.835 97 A HN 0.207 nan 8.150 nan 0.000 0.445 98 L N -1.339 119.888 121.223 0.007 0.000 1.956 98 L HA -0.332 4.008 4.340 -0.000 0.000 0.216 98 L C 2.768 179.640 176.870 0.003 0.000 1.073 98 L CA 1.857 56.700 54.840 0.004 0.000 0.762 98 L CB -0.991 41.069 42.059 0.001 0.000 0.889 98 L HN 0.468 nan 8.230 nan 0.000 0.433 99 Q N -0.337 119.464 119.800 0.002 0.000 2.321 99 Q HA -0.303 4.037 4.340 -0.000 0.000 0.226 99 Q C 0.843 176.844 176.000 0.002 0.000 1.090 99 Q CA 2.428 58.231 55.803 0.001 0.000 0.968 99 Q CB -0.791 27.950 28.738 0.004 0.000 1.036 99 Q HN 0.606 nan 8.270 nan 0.000 0.505 100 A N 0.202 123.025 122.820 0.006 0.000 2.399 100 A HA 0.461 4.781 4.320 -0.000 0.000 0.327 100 A C 0.107 177.696 177.584 0.008 0.000 1.367 100 A CA 0.271 52.312 52.037 0.006 0.000 0.842 100 A CB 0.589 19.594 19.000 0.008 0.000 1.142 100 A HN 0.356 nan 8.150 nan 0.000 0.495 101 S N 0.574 116.277 115.700 0.006 0.000 3.088 101 S HA 0.449 4.919 4.470 -0.000 0.000 0.249 101 S C 0.802 175.405 174.600 0.005 0.000 0.877 101 S CA 0.475 58.679 58.200 0.006 0.000 1.184 101 S CB -0.342 62.861 63.200 0.005 0.000 1.170 101 S HN 2.358 nan 8.310 nan 0.000 0.603 102 G N 1.467 110.270 108.800 0.005 0.000 2.165 102 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.226 102 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.226 102 G C -0.540 174.364 174.900 0.005 0.000 1.035 102 G CA 0.106 45.210 45.100 0.006 0.000 0.744 102 G HN 0.619 nan 8.290 nan 0.000 0.501 103 L N -0.187 121.038 121.223 0.004 0.000 2.493 103 L HA 0.470 4.810 4.340 -0.000 0.000 0.265 103 L C -0.087 176.783 176.870 0.000 0.000 0.954 103 L CA -0.588 54.253 54.840 0.002 0.000 0.844 103 L CB 2.000 44.059 42.059 0.001 0.000 1.302 103 L HN 0.387 nan 8.230 nan 0.000 0.405 104 Q N 3.130 122.929 119.800 -0.001 0.000 2.377 104 Q HA 0.305 4.645 4.340 -0.000 0.000 0.249 104 Q C -0.206 175.789 176.000 -0.007 0.000 1.005 104 Q CA -0.500 55.302 55.803 -0.003 0.000 0.912 104 Q CB 1.094 29.831 28.738 -0.002 0.000 1.223 104 Q HN 0.532 nan 8.270 nan 0.000 0.459 105 V N 2.786 122.695 119.914 -0.009 0.000 2.356 105 V HA 0.022 4.142 4.120 -0.000 0.000 0.244 105 V C 0.914 176.998 176.094 -0.017 0.000 1.120 105 V CA 0.240 62.531 62.300 -0.015 0.000 1.181 105 V CB -0.115 31.699 31.823 -0.015 0.000 1.244 105 V HN 0.788 nan 8.190 nan 0.000 0.487 106 K N 2.838 123.227 120.400 -0.019 0.000 2.633 106 K HA 0.092 4.412 4.320 -0.000 0.000 0.193 106 K C 0.455 177.040 176.600 -0.024 0.000 1.033 106 K CA 0.789 57.065 56.287 -0.018 0.000 0.980 106 K CB -0.157 32.332 32.500 -0.018 0.000 0.800 106 K HN 0.972 nan 8.250 nan 0.000 0.493 107 S N -0.874 114.809 115.700 -0.029 0.000 2.866 107 S HA 0.120 4.590 4.470 -0.000 0.000 0.267 107 S C -1.726 172.848 174.600 -0.043 0.000 0.760 107 S CA -0.938 57.243 58.200 -0.032 0.000 0.946 107 S CB -0.059 63.120 63.200 -0.034 0.000 1.191 107 S HN 0.162 nan 8.310 nan 0.000 0.521 108 I N 4.054 124.601 120.570 -0.038 0.000 2.439 108 I HA 0.554 4.724 4.170 -0.000 0.000 0.285 108 I C -0.239 175.853 176.117 -0.041 0.000 1.021 108 I CA -0.908 60.365 61.300 -0.044 0.000 1.091 108 I CB 1.817 39.798 38.000 -0.031 0.000 1.242 108 I HN 0.582 nan 8.210 nan 0.000 0.439 109 V N 1.282 121.164 119.914 -0.054 0.000 2.715 109 V HA 0.567 4.687 4.120 -0.000 0.000 0.310 109 V C -0.749 175.323 176.094 -0.036 0.000 1.054 109 V CA -0.699 61.576 62.300 -0.042 0.000 0.928 109 V CB 2.123 33.917 31.823 -0.047 0.000 1.007 109 V HN 0.735 nan 8.190 nan 0.000 0.437 110 D N 1.788 122.176 120.400 -0.019 0.000 2.473 110 D HA 0.330 4.970 4.640 -0.000 0.000 0.226 110 D C -0.961 175.340 176.300 0.001 0.000 1.089 110 D CA -0.054 53.939 54.000 -0.011 0.000 0.883 110 D CB 0.885 41.679 40.800 -0.009 0.000 1.029 110 D HN 0.709 nan 8.370 nan 0.000 0.517 111 D N 2.546 122.952 120.400 0.011 0.000 2.359 111 D HA 0.290 4.930 4.640 -0.000 0.000 0.230 111 D C -0.834 175.484 176.300 0.031 0.000 1.118 111 D CA -0.297 53.721 54.000 0.030 0.000 0.844 111 D CB 0.995 41.827 40.800 0.054 0.000 1.059 111 D HN 0.173 nan 8.370 nan 0.000 0.493 112 T N 5.138 119.707 114.554 0.025 0.000 2.779 112 T HA 0.387 4.737 4.350 -0.000 0.000 0.280 112 T C -2.120 172.597 174.700 0.027 0.000 0.987 112 T CA -1.417 60.693 62.100 0.017 0.000 0.966 112 T CB 1.772 70.647 68.868 0.011 0.000 0.933 112 T HN 0.251 nan 8.240 nan 0.000 0.442 113 P HA 0.143 nan 4.420 nan 0.000 0.231 113 P C -0.155 177.157 177.300 0.019 0.000 1.756 113 P CA -0.104 63.010 63.100 0.023 0.000 0.990 113 P CB -0.174 31.541 31.700 0.026 0.000 1.973 114 V N 3.477 123.411 119.914 0.033 0.000 2.481 114 V HA 0.512 4.632 4.120 -0.000 0.000 0.286 114 V C -1.813 174.320 176.094 0.065 0.000 1.042 114 V CA -1.800 60.530 62.300 0.050 0.000 0.928 114 V CB 1.265 33.127 31.823 0.066 0.000 0.986 114 V HN 0.234 nan 8.190 nan 0.000 0.462 115 P HA 0.504 nan 4.420 nan 0.000 0.297 115 P C -1.033 176.437 177.300 0.283 0.000 1.307 115 P CA -0.346 62.794 63.100 0.067 0.000 0.773 115 P CB 0.905 32.619 31.700 0.024 0.000 1.265 116 H N -0.914 118.158 119.070 0.003 0.000 2.481 116 H HA 0.358 4.914 4.556 -0.000 0.000 0.273 116 H C -0.450 174.880 175.328 0.004 0.000 1.145 116 H CA -0.906 55.145 56.048 0.004 0.000 0.964 116 H CB -1.312 28.452 29.762 0.003 0.000 1.722 116 H HN 0.480 nan 8.280 nan 0.000 0.573 117 N N -0.161 118.611 118.700 0.119 0.000 2.400 117 N HA -0.117 4.623 4.740 -0.000 0.000 0.278 117 N C 0.393 175.929 175.510 0.044 0.000 1.405 117 N CA 0.328 53.416 53.050 0.064 0.000 0.709 117 N CB -0.355 38.165 38.487 0.054 0.000 0.896 117 N HN 0.644 nan 8.380 nan 0.000 0.495 118 G N 0.430 109.244 108.800 0.023 0.000 2.443 118 G HA2 0.222 4.182 3.960 -0.000 0.000 0.188 118 G HA3 0.222 4.182 3.960 -0.000 0.000 0.188 118 G C -0.182 174.718 174.900 -0.001 0.000 1.654 118 G CA 0.203 45.306 45.100 0.006 0.000 0.685 118 G HN 0.565 nan 8.290 nan 0.000 0.694 119 C N 2.461 121.754 119.300 -0.010 0.000 2.265 119 C HA 0.588 5.048 4.460 -0.000 0.000 0.332 119 C C 0.908 175.891 174.990 -0.013 0.000 1.248 119 C CA -0.979 58.030 59.018 -0.015 0.000 1.727 119 C CB -0.329 27.394 27.740 -0.028 0.000 2.348 119 C HN 0.537 nan 8.230 nan 0.000 0.519 120 R N 4.007 124.505 120.500 -0.003 0.000 2.501 120 R HA 0.029 4.369 4.340 -0.000 0.000 0.319 120 R C -1.877 174.422 176.300 -0.002 0.000 0.913 120 R CA -0.351 55.752 56.100 0.005 0.000 1.104 120 R CB 0.038 30.344 30.300 0.010 0.000 0.901 120 R HN 0.510 nan 8.270 nan 0.000 0.407 121 P HA -0.054 nan 4.420 nan 0.000 0.273 121 P C -0.392 176.923 177.300 0.025 0.000 1.252 121 P CA -0.185 62.907 63.100 -0.014 0.000 0.809 121 P CB 0.483 32.206 31.700 0.039 0.000 1.017 122 K N 0.288 120.711 120.400 0.039 0.000 2.132 122 K HA 0.018 4.338 4.320 -0.000 0.000 0.240 122 K C 1.433 178.129 176.600 0.160 0.000 1.036 122 K CA -0.104 56.245 56.287 0.104 0.000 0.888 122 K CB 0.162 32.760 32.500 0.163 0.000 1.071 122 K HN 0.246 nan 8.250 nan 0.000 0.502 123 K N 1.283 121.755 120.400 0.121 0.000 2.097 123 K HA -0.184 4.136 4.320 -0.000 0.000 0.205 123 K C 1.776 178.435 176.600 0.098 0.000 1.050 123 K CA 1.538 57.878 56.287 0.089 0.000 0.938 123 K CB 0.049 32.580 32.500 0.050 0.000 0.718 123 K HN 0.397 nan 8.250 nan 0.000 0.442 124 K N -0.002 120.472 120.400 0.125 0.000 2.015 124 K HA -0.181 4.139 4.320 -0.000 0.000 0.216 124 K C 1.340 177.882 176.600 -0.096 0.000 1.052 124 K CA 1.969 58.248 56.287 -0.013 0.000 0.937 124 K CB -0.209 32.267 32.500 -0.040 0.000 0.719 124 K HN 0.119 nan 8.250 nan 0.000 0.446 125 F N 0.789 120.735 119.950 -0.008 0.000 2.769 125 F HA 0.117 4.644 4.527 -0.000 0.000 0.304 125 F C 1.319 177.120 175.800 0.000 0.000 1.158 125 F CA 0.231 58.229 58.000 -0.003 0.000 1.398 125 F CB 0.032 39.039 39.000 0.012 0.000 1.094 125 F HN -0.106 nan 8.300 nan 0.000 0.553 126 R N 0.676 121.258 120.500 0.137 0.000 2.404 126 R HA 0.040 4.380 4.340 -0.000 0.000 0.236 126 R C 0.570 176.895 176.300 0.041 0.000 1.044 126 R CA 0.045 56.195 56.100 0.082 0.000 1.133 126 R CB -0.117 30.220 30.300 0.061 0.000 1.142 126 R HN 0.031 nan 8.270 nan 0.000 0.512 127 K N 1.149 121.565 120.400 0.027 0.000 3.225 127 K HA 0.158 4.478 4.320 -0.000 0.000 0.282 127 K C 0.168 176.776 176.600 0.013 0.000 1.060 127 K CA 0.023 56.309 56.287 -0.002 0.000 1.186 127 K CB 0.139 32.615 32.500 -0.040 0.000 1.214 127 K HN 0.234 nan 8.250 nan 0.000 0.428 128 A N -1.437 121.397 122.820 0.024 0.000 4.047 128 A HA 0.647 4.967 4.320 -0.000 0.000 0.273 128 A C -0.768 176.831 177.584 0.026 0.000 1.016 128 A CA -0.011 52.041 52.037 0.024 0.000 0.565 128 A CB 0.810 19.830 19.000 0.034 0.000 1.701 128 A HN 0.121 nan 8.150 nan 0.000 0.814 129 S N 0.000 115.716 115.700 0.026 0.000 2.498 129 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 129 S CA 0.000 58.214 58.200 0.024 0.000 1.107 129 S CB 0.000 63.212 63.200 0.019 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517