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 1hnz_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 0.000 176.412 176.600 -0.313 0.000 0.988 11 K CA 0.000 56.025 56.287 -0.437 0.000 0.838 11 K CB 0.000 32.332 32.500 -0.279 0.000 1.064 12 R N 0.192 120.567 120.500 -0.208 0.000 3.262 12 R HA 0.050 4.390 4.340 -0.000 0.000 0.076 12 R C -0.971 175.327 176.300 -0.003 0.000 0.789 12 R CA -0.433 55.633 56.100 -0.057 0.000 2.301 12 R CB 0.429 30.753 30.300 0.039 0.000 1.525 12 R HN 0.282 nan 8.270 nan 0.000 0.473 13 Q N 0.296 120.112 119.800 0.027 0.000 2.344 13 Q HA -0.079 4.261 4.340 -0.000 0.000 0.269 13 Q C -0.084 175.963 176.000 0.079 0.000 1.142 13 Q CA 0.619 56.453 55.803 0.052 0.000 0.604 13 Q CB -1.347 27.403 28.738 0.019 0.000 0.724 13 Q HN 0.267 nan 8.270 nan 0.000 0.319 14 V N 0.182 120.159 119.914 0.104 0.000 3.054 14 V HA 0.493 4.613 4.120 -0.000 0.000 0.227 14 V C 1.473 177.601 176.094 0.057 0.000 1.252 14 V CA 2.039 64.390 62.300 0.085 0.000 1.279 14 V CB -0.167 31.719 31.823 0.105 0.000 1.118 14 V HN 1.279 nan 8.190 nan 0.000 0.504 15 A N 0.599 123.453 122.820 0.057 0.000 4.284 15 A HA -0.290 4.030 4.320 -0.000 0.000 0.318 15 A C 1.121 178.721 177.584 0.027 0.000 1.954 15 A CA 1.422 53.482 52.037 0.037 0.000 0.810 15 A CB -2.441 16.577 19.000 0.029 0.000 1.361 15 A HN 1.654 nan 8.150 nan 0.000 0.492 16 S N 1.069 116.783 115.700 0.022 0.000 2.525 16 S HA 0.563 5.033 4.470 -0.000 0.000 0.285 16 S C 0.466 175.077 174.600 0.017 0.000 1.283 16 S CA 1.031 59.240 58.200 0.015 0.000 1.072 16 S CB 0.691 63.899 63.200 0.013 0.000 0.867 16 S HN 2.509 nan 8.310 nan 0.000 0.492 17 G N 2.293 111.098 108.800 0.009 0.000 2.489 17 G HA2 0.555 4.515 3.960 -0.000 0.000 0.305 17 G HA3 0.555 4.515 3.960 -0.000 0.000 0.305 17 G C -1.687 173.212 174.900 -0.001 0.000 1.311 17 G CA -1.238 43.870 45.100 0.012 0.000 0.813 17 G HN 0.708 nan 8.290 nan 0.000 0.480 18 R N -0.625 119.882 120.500 0.012 0.000 2.589 18 R HA 0.720 5.060 4.340 -0.000 0.000 0.293 18 R C -0.314 175.983 176.300 -0.005 0.000 0.963 18 R CA -0.336 55.747 56.100 -0.029 0.000 0.905 18 R CB 2.099 32.390 30.300 -0.014 0.000 1.144 18 R HN 0.745 nan 8.270 nan 0.000 0.459 19 A N 3.142 125.910 122.820 -0.086 0.000 2.285 19 A HA 0.436 4.756 4.320 -0.000 0.000 0.310 19 A C -1.411 176.118 177.584 -0.091 0.000 1.266 19 A CA -0.474 51.547 52.037 -0.026 0.000 0.832 19 A CB 0.333 19.316 19.000 -0.029 0.000 1.163 19 A HN 0.690 nan 8.150 nan 0.000 0.499 20 Y N 2.345 122.655 120.300 0.018 0.000 2.335 20 Y HA 0.477 5.027 4.550 -0.000 0.000 0.339 20 Y C 0.199 176.128 175.900 0.048 0.000 0.987 20 Y CA -0.171 57.946 58.100 0.028 0.000 1.140 20 Y CB 1.413 39.886 38.460 0.022 0.000 1.173 20 Y HN 0.514 nan 8.280 nan 0.000 0.486 21 I N 4.207 124.874 120.570 0.161 0.000 2.354 21 I HA 0.123 4.293 4.170 -0.000 0.000 0.286 21 I C -0.629 175.582 176.117 0.157 0.000 1.007 21 I CA -0.645 60.730 61.300 0.125 0.000 1.167 21 I CB 0.780 38.809 38.000 0.048 0.000 1.320 21 I HN 0.605 nan 8.210 nan 0.000 0.458 22 H N 6.527 125.641 119.070 0.072 0.000 2.702 22 H HA 0.599 5.155 4.556 -0.000 0.000 0.252 22 H C -0.317 175.026 175.328 0.025 0.000 1.493 22 H CA -0.442 55.636 56.048 0.049 0.000 1.273 22 H CB 0.507 30.293 29.762 0.039 0.000 1.537 22 H HN 0.687 nan 8.280 nan 0.000 0.547 23 A N 3.502 126.170 122.820 -0.254 0.000 2.331 23 A HA 0.567 4.887 4.320 -0.000 0.000 0.283 23 A C -0.129 177.239 177.584 -0.359 0.000 1.142 23 A CA 0.072 51.955 52.037 -0.256 0.000 0.812 23 A CB 0.268 19.165 19.000 -0.173 0.000 1.074 23 A HN 0.758 nan 8.150 nan 0.000 0.497 24 S N 1.205 116.739 115.700 -0.277 0.000 2.618 24 S HA 0.522 4.992 4.470 -0.000 0.000 0.277 24 S C -0.096 174.413 174.600 -0.151 0.000 1.138 24 S CA -0.504 57.588 58.200 -0.180 0.000 0.844 24 S CB 0.416 63.561 63.200 -0.092 0.000 1.127 24 S HN 0.492 nan 8.310 nan 0.000 0.474 25 Y N 1.234 121.538 120.300 0.006 0.000 2.639 25 Y HA 0.136 4.686 4.550 0.000 0.000 0.297 25 Y C 1.994 177.909 175.900 0.025 0.000 1.151 25 Y CA 0.657 58.769 58.100 0.020 0.000 1.335 25 Y CB -0.165 38.315 38.460 0.032 0.000 0.994 25 Y HN 0.583 nan 8.280 nan 0.000 0.548 26 N N -0.177 118.603 118.700 0.133 0.000 2.282 26 N HA 0.041 4.781 4.740 -0.000 0.000 0.185 26 N C -0.447 175.108 175.510 0.075 0.000 1.099 26 N CA 0.409 53.522 53.050 0.105 0.000 0.878 26 N CB 0.275 38.830 38.487 0.113 0.000 0.993 26 N HN 0.309 nan 8.380 nan 0.000 0.481 27 N N -1.772 116.958 118.700 0.049 0.000 4.574 27 N HA 0.024 4.764 4.740 -0.000 0.000 0.208 27 N C -2.055 173.472 175.510 0.030 0.000 1.237 27 N CA -0.184 52.899 53.050 0.056 0.000 0.836 27 N CB 0.231 38.774 38.487 0.093 0.000 1.504 27 N HN -0.253 nan 8.380 nan 0.000 0.492 28 T N 1.651 116.234 114.554 0.047 0.000 2.841 28 T HA 0.723 5.073 4.350 -0.000 0.000 0.283 28 T C -0.677 174.086 174.700 0.105 0.000 1.000 28 T CA -0.475 61.648 62.100 0.038 0.000 0.977 28 T CB 0.601 69.475 68.868 0.010 0.000 0.979 28 T HN 0.544 nan 8.240 nan 0.000 0.446 29 I N 1.502 122.161 120.570 0.149 0.000 2.533 29 I HA 0.761 4.931 4.170 -0.000 0.000 0.290 29 I C -1.577 174.655 176.117 0.193 0.000 1.056 29 I CA -0.944 60.478 61.300 0.203 0.000 1.057 29 I CB 1.501 39.647 38.000 0.243 0.000 1.240 29 I HN 0.354 nan 8.210 nan 0.000 0.423 30 V N 5.275 125.299 119.914 0.183 0.000 2.435 30 V HA 0.537 4.657 4.120 -0.000 0.000 0.290 30 V C 0.014 176.226 176.094 0.198 0.000 1.030 30 V CA -0.315 62.080 62.300 0.157 0.000 0.881 30 V CB 1.516 33.395 31.823 0.094 0.000 0.983 30 V HN 0.827 nan 8.190 nan 0.000 0.445 31 T N 6.157 120.826 114.554 0.192 0.000 2.864 31 T HA 0.528 4.878 4.350 -0.000 0.000 0.299 31 T C -0.299 174.501 174.700 0.167 0.000 1.011 31 T CA -0.276 61.936 62.100 0.186 0.000 0.975 31 T CB 0.544 69.477 68.868 0.108 0.000 0.962 31 T HN 0.342 nan 8.240 nan 0.000 0.448 32 I N 2.835 123.468 120.570 0.104 0.000 2.472 32 I HA 0.523 4.693 4.170 -0.000 0.000 0.290 32 I C 0.840 176.983 176.117 0.045 0.000 1.016 32 I CA -0.302 61.035 61.300 0.062 0.000 1.348 32 I CB 1.130 39.124 38.000 -0.009 0.000 1.417 32 I HN 0.524 nan 8.210 nan 0.000 0.521 33 T N 3.323 117.919 114.554 0.070 0.000 2.716 33 T HA 0.395 4.745 4.350 -0.000 0.000 0.286 33 T C -1.017 173.707 174.700 0.040 0.000 1.052 33 T CA -0.567 61.564 62.100 0.052 0.000 1.024 33 T CB 1.661 70.593 68.868 0.107 0.000 1.349 33 T HN 0.718 nan 8.240 nan 0.000 0.525 34 D N 0.395 120.819 120.400 0.040 0.000 2.411 34 D HA 0.340 4.980 4.640 -0.000 0.000 0.251 34 D C -2.002 174.327 176.300 0.050 0.000 1.201 34 D CA -1.958 52.067 54.000 0.042 0.000 0.996 34 D CB -0.261 40.566 40.800 0.045 0.000 1.101 34 D HN 0.175 nan 8.370 nan 0.000 0.504 35 P HA -0.041 nan 4.420 nan 0.000 0.227 35 P C -0.536 176.788 177.300 0.040 0.000 1.145 35 P CA 1.332 64.453 63.100 0.035 0.000 0.769 35 P CB 0.016 31.733 31.700 0.027 0.000 0.769 36 D N -4.062 116.365 120.400 0.045 0.000 2.822 36 D HA 0.283 4.923 4.640 -0.000 0.000 0.327 36 D C 1.104 177.431 176.300 0.045 0.000 1.577 36 D CA -0.084 53.942 54.000 0.043 0.000 0.785 36 D CB -0.138 40.680 40.800 0.029 0.000 1.199 36 D HN 0.123 nan 8.370 nan 0.000 0.443 37 G N 1.155 109.995 108.800 0.066 0.000 3.047 37 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.203 37 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.203 37 G C -0.101 174.802 174.900 0.006 0.000 1.444 37 G CA -0.403 44.721 45.100 0.041 0.000 1.020 37 G HN 0.381 nan 8.290 nan 0.000 0.563 38 N N 4.666 123.369 118.700 0.004 0.000 2.394 38 N HA 0.400 5.140 4.740 -0.000 0.000 0.277 38 N C -2.263 173.248 175.510 0.000 0.000 1.346 38 N CA 0.117 53.164 53.050 -0.004 0.000 0.910 38 N CB 0.642 39.136 38.487 0.011 0.000 1.201 38 N HN 0.408 nan 8.380 nan 0.000 0.488 39 P HA -0.104 nan 4.420 nan 0.000 0.263 39 P C 0.238 177.526 177.300 -0.019 0.000 1.175 39 P CA 0.389 63.482 63.100 -0.012 0.000 0.761 39 P CB 0.977 32.662 31.700 -0.025 0.000 0.794 40 I N 1.469 121.991 120.570 -0.081 0.000 2.726 40 I HA 0.030 4.200 4.170 -0.000 0.000 0.243 40 I C 1.168 177.122 176.117 -0.272 0.000 1.082 40 I CA 1.242 62.377 61.300 -0.275 0.000 1.447 40 I CB 0.004 37.719 38.000 -0.475 0.000 1.250 40 I HN 0.451 nan 8.210 nan 0.000 0.453 41 T N -1.280 113.171 114.554 -0.172 0.000 2.916 41 T HA 0.391 4.741 4.350 -0.000 0.000 0.305 41 T C -1.510 173.243 174.700 0.088 0.000 1.119 41 T CA -0.775 61.285 62.100 -0.067 0.000 1.008 41 T CB 1.991 70.756 68.868 -0.171 0.000 1.129 41 T HN 0.341 nan 8.240 nan 0.000 0.480 42 W N 1.046 122.309 121.300 -0.061 0.000 2.950 42 W HA 0.808 5.468 4.660 0.000 0.000 0.340 42 W C -1.298 175.205 176.519 -0.027 0.000 1.139 42 W CA -1.217 56.105 57.345 -0.037 0.000 1.188 42 W CB 1.240 30.680 29.460 -0.033 0.000 1.426 42 W HN 0.870 nan 8.180 nan 0.000 0.531 43 S N 1.059 116.800 115.700 0.069 0.000 2.704 43 S HA 0.835 5.305 4.470 -0.000 0.000 0.296 43 S C -0.625 174.062 174.600 0.146 0.000 1.138 43 S CA 0.128 58.257 58.200 -0.118 0.000 0.875 43 S CB 1.651 64.791 63.200 -0.100 0.000 1.151 43 S HN 1.021 nan 8.310 nan 0.000 0.500 44 S N 0.029 115.767 115.700 0.063 0.000 2.714 44 S HA 0.533 5.003 4.470 -0.000 0.000 0.280 44 S C 0.903 175.551 174.600 0.080 0.000 1.200 44 S CA -0.069 58.227 58.200 0.160 0.000 0.900 44 S CB 0.439 63.837 63.200 0.329 0.000 1.235 44 S HN 1.095 nan 8.310 nan 0.000 0.512 45 G N 0.265 109.135 108.800 0.116 0.000 2.396 45 G HA2 0.264 4.224 3.960 -0.000 0.000 0.214 45 G HA3 0.264 4.224 3.960 -0.000 0.000 0.214 45 G C 1.306 176.269 174.900 0.104 0.000 1.166 45 G CA 0.817 45.992 45.100 0.124 0.000 0.793 45 G HN 1.227 nan 8.290 nan 0.000 0.533 46 G N 0.617 109.485 108.800 0.113 0.000 2.402 46 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.216 46 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.216 46 G C 1.776 176.688 174.900 0.019 0.000 1.162 46 G CA 1.074 46.228 45.100 0.090 0.000 0.777 46 G HN 0.267 nan 8.290 nan 0.000 0.539 47 V N 1.491 121.394 119.914 -0.019 0.000 2.250 47 V HA -0.192 3.928 4.120 -0.000 0.000 0.253 47 V C 1.675 177.685 176.094 -0.141 0.000 1.065 47 V CA 1.416 63.621 62.300 -0.157 0.000 1.039 47 V CB -0.437 31.219 31.823 -0.277 0.000 0.647 47 V HN 0.314 nan 8.190 nan 0.000 0.446 48 I N -1.047 119.441 120.570 -0.138 0.000 2.677 48 I HA 0.445 4.615 4.170 -0.000 0.000 0.305 48 I C 1.855 177.857 176.117 -0.192 0.000 0.988 48 I CA 0.318 61.498 61.300 -0.199 0.000 1.260 48 I CB 0.538 38.361 38.000 -0.294 0.000 1.410 48 I HN 0.198 nan 8.210 nan 0.000 0.523 49 G N 3.449 112.111 108.800 -0.229 0.000 3.026 49 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.247 49 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.247 49 G C 0.364 175.260 174.900 -0.007 0.000 1.106 49 G CA 0.560 45.572 45.100 -0.145 0.000 0.754 49 G HN 0.682 nan 8.290 nan 0.000 0.899 50 Y N 1.011 121.325 120.300 0.024 0.000 2.800 50 Y HA -0.191 4.359 4.550 -0.000 0.000 0.401 50 Y C 1.847 177.767 175.900 0.034 0.000 1.040 50 Y CA 0.561 58.682 58.100 0.035 0.000 1.529 50 Y CB 0.145 38.627 38.460 0.037 0.000 0.998 50 Y HN 0.285 nan 8.280 nan 0.000 0.517 51 K N 2.427 122.948 120.400 0.202 0.000 2.313 51 K HA 0.103 4.423 4.320 -0.000 0.000 0.197 51 K C 1.447 178.104 176.600 0.095 0.000 1.061 51 K CA 0.731 57.091 56.287 0.123 0.000 0.980 51 K CB 0.659 33.214 32.500 0.092 0.000 0.888 51 K HN 0.825 nan 8.250 nan 0.000 0.502 52 G N -0.504 108.344 108.800 0.080 0.000 2.581 52 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.194 52 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.194 52 G C 0.977 175.904 174.900 0.044 0.000 1.814 52 G CA 0.150 45.285 45.100 0.058 0.000 0.745 52 G HN 0.090 nan 8.290 nan 0.000 0.802 53 S N 0.251 115.966 115.700 0.024 0.000 2.356 53 S HA -0.099 4.371 4.470 -0.000 0.000 0.223 53 S C 2.552 177.142 174.600 -0.017 0.000 1.032 53 S CA 1.623 59.829 58.200 0.010 0.000 1.005 53 S CB -0.321 62.880 63.200 0.001 0.000 0.867 53 S HN 0.295 nan 8.310 nan 0.000 0.449 54 R N 1.436 121.900 120.500 -0.061 0.000 2.154 54 R HA -0.135 4.205 4.340 -0.000 0.000 0.248 54 R C 2.274 178.485 176.300 -0.148 0.000 1.155 54 R CA 1.278 57.261 56.100 -0.196 0.000 0.979 54 R CB -0.877 29.223 30.300 -0.333 0.000 0.869 54 R HN 0.514 nan 8.270 nan 0.000 0.452 55 K N 0.242 120.651 120.400 0.015 0.000 2.034 55 K HA -0.172 4.149 4.320 -0.000 0.000 0.214 55 K C 2.224 178.869 176.600 0.075 0.000 1.051 55 K CA 1.907 58.258 56.287 0.105 0.000 0.931 55 K CB -0.499 32.067 32.500 0.111 0.000 0.715 55 K HN 0.338 nan 8.250 nan 0.000 0.446 56 G N 0.483 109.309 108.800 0.043 0.000 2.459 56 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.217 56 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.217 56 G C 0.578 175.488 174.900 0.016 0.000 1.183 56 G CA 1.116 46.235 45.100 0.031 0.000 0.776 56 G HN 0.477 nan 8.290 nan 0.000 0.552 57 T N 2.071 116.626 114.554 0.002 0.000 2.589 57 T HA -0.081 4.269 4.350 -0.000 0.000 0.229 57 T C -0.399 174.328 174.700 0.044 0.000 1.003 57 T CA 0.495 62.602 62.100 0.011 0.000 1.178 57 T CB 0.747 69.604 68.868 -0.019 0.000 1.024 57 T HN 0.155 nan 8.240 nan 0.000 0.434 58 P HA -0.090 nan 4.420 nan 0.000 0.223 58 P C 1.117 178.487 177.300 0.116 0.000 1.151 58 P CA 0.873 64.007 63.100 0.057 0.000 0.787 58 P CB -0.085 31.643 31.700 0.047 0.000 0.788 59 Y N 1.965 122.283 120.300 0.031 0.000 2.163 59 Y HA -0.054 4.496 4.550 -0.000 0.000 0.288 59 Y C 2.604 178.590 175.900 0.142 0.000 1.136 59 Y CA 1.400 59.545 58.100 0.075 0.000 1.147 59 Y CB -1.181 37.326 38.460 0.078 0.000 0.987 59 Y HN -0.057 nan 8.280 nan 0.000 0.509 60 A N 0.580 123.453 122.820 0.088 0.000 1.902 60 A HA -0.068 4.252 4.320 -0.000 0.000 0.217 60 A C 2.441 180.013 177.584 -0.020 0.000 1.181 60 A CA 1.798 53.887 52.037 0.087 0.000 0.623 60 A CB -1.525 17.654 19.000 0.297 0.000 0.818 60 A HN 0.578 nan 8.150 nan 0.000 0.443 61 A N -0.793 122.033 122.820 0.009 0.000 2.084 61 A HA -0.254 4.066 4.320 -0.000 0.000 0.221 61 A C 2.103 179.668 177.584 -0.033 0.000 1.161 61 A CA 2.007 54.041 52.037 -0.004 0.000 0.653 61 A CB -0.468 18.531 19.000 -0.001 0.000 0.802 61 A HN 0.748 nan 8.150 nan 0.000 0.457 62 Q N -0.578 119.178 119.800 -0.075 0.000 2.063 62 Q HA 0.052 4.392 4.340 -0.000 0.000 0.194 62 Q C 1.935 177.851 176.000 -0.141 0.000 0.974 62 Q CA 0.681 56.430 55.803 -0.091 0.000 0.827 62 Q CB -0.225 28.465 28.738 -0.080 0.000 0.902 62 Q HN 0.576 nan 8.270 nan 0.000 0.462 63 L N 0.873 121.937 121.223 -0.266 0.000 2.197 63 L HA -0.245 4.095 4.340 -0.000 0.000 0.215 63 L C 2.488 179.264 176.870 -0.158 0.000 1.095 63 L CA 1.178 55.867 54.840 -0.251 0.000 0.764 63 L CB -0.737 41.097 42.059 -0.376 0.000 0.897 63 L HN 0.384 nan 8.230 nan 0.000 0.436 64 A N -0.004 122.747 122.820 -0.115 0.000 1.854 64 A HA -0.050 4.270 4.320 -0.000 0.000 0.214 64 A C 2.602 180.156 177.584 -0.049 0.000 1.192 64 A CA 1.408 53.404 52.037 -0.069 0.000 0.611 64 A CB -0.659 18.331 19.000 -0.017 0.000 0.832 64 A HN 0.360 nan 8.150 nan 0.000 0.442 65 A N 0.130 122.928 122.820 -0.036 0.000 1.873 65 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 65 A C 2.202 179.766 177.584 -0.033 0.000 1.193 65 A CA 1.760 53.784 52.037 -0.021 0.000 0.629 65 A CB -0.890 18.099 19.000 -0.017 0.000 0.826 65 A HN 0.489 nan 8.150 nan 0.000 0.447 66 L N -0.656 120.539 121.223 -0.048 0.000 1.971 66 L HA -0.263 4.077 4.340 -0.000 0.000 0.215 66 L C 2.563 179.400 176.870 -0.054 0.000 1.072 66 L CA 1.957 56.769 54.840 -0.047 0.000 0.758 66 L CB -0.854 41.172 42.059 -0.056 0.000 0.889 66 L HN 0.474 nan 8.230 nan 0.000 0.433 67 D N 0.060 120.414 120.400 -0.075 0.000 2.106 67 D HA -0.224 4.416 4.640 -0.000 0.000 0.191 67 D C 2.115 178.367 176.300 -0.080 0.000 0.997 67 D CA 1.739 55.686 54.000 -0.088 0.000 0.834 67 D CB 0.009 40.736 40.800 -0.122 0.000 0.956 67 D HN 0.275 nan 8.370 nan 0.000 0.448 68 A N 0.652 123.430 122.820 -0.069 0.000 1.903 68 A HA -0.119 4.201 4.320 -0.000 0.000 0.219 68 A C 2.456 180.013 177.584 -0.044 0.000 1.191 68 A CA 3.196 55.201 52.037 -0.052 0.000 0.638 68 A CB -1.296 17.699 19.000 -0.010 0.000 0.823 68 A HN 0.384 nan 8.150 nan 0.000 0.451 69 A N -0.521 122.280 122.820 -0.033 0.000 1.855 69 A HA -0.148 4.172 4.320 -0.000 0.000 0.215 69 A C 2.098 179.669 177.584 -0.021 0.000 1.191 69 A CA 1.840 53.863 52.037 -0.024 0.000 0.613 69 A CB -0.519 18.471 19.000 -0.017 0.000 0.829 69 A HN 0.561 nan 8.150 nan 0.000 0.442 70 K N -0.004 120.381 120.400 -0.026 0.000 2.000 70 K HA -0.222 4.098 4.320 -0.000 0.000 0.218 70 K C 2.082 178.677 176.600 -0.009 0.000 1.053 70 K CA 2.016 58.292 56.287 -0.018 0.000 0.946 70 K CB -0.314 32.168 32.500 -0.030 0.000 0.723 70 K HN 0.399 nan 8.250 nan 0.000 0.446 71 K N 0.266 120.649 120.400 -0.027 0.000 2.127 71 K HA -0.190 4.130 4.320 -0.000 0.000 0.208 71 K C 2.163 178.771 176.600 0.013 0.000 1.047 71 K CA 1.476 57.755 56.287 -0.013 0.000 0.927 71 K CB -0.206 32.255 32.500 -0.065 0.000 0.716 71 K HN 0.232 nan 8.250 nan 0.000 0.450 72 A N 0.837 123.640 122.820 -0.029 0.000 2.014 72 A HA -0.067 4.253 4.320 -0.000 0.000 0.218 72 A C 1.999 179.609 177.584 0.044 0.000 1.163 72 A CA 0.893 52.904 52.037 -0.044 0.000 0.652 72 A CB -0.225 18.739 19.000 -0.061 0.000 0.808 72 A HN 0.123 nan 8.150 nan 0.000 0.449 73 M N -0.279 119.347 119.600 0.042 0.000 2.279 73 M HA -0.093 4.387 4.480 -0.000 0.000 0.264 73 M C 2.389 178.740 176.300 0.084 0.000 1.062 73 M CA 1.379 56.710 55.300 0.051 0.000 1.099 73 M CB -1.337 31.279 32.600 0.027 0.000 1.394 73 M HN 0.490 nan 8.290 nan 0.000 0.426 74 A N -0.538 122.355 122.820 0.122 0.000 1.902 74 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 74 A C 1.599 179.284 177.584 0.168 0.000 1.181 74 A CA 1.252 53.369 52.037 0.132 0.000 0.623 74 A CB -0.950 18.142 19.000 0.153 0.000 0.818 74 A HN 0.451 nan 8.150 nan 0.000 0.443 75 Y N -0.072 120.228 120.300 0.000 0.000 2.553 75 Y HA 0.296 4.846 4.550 -0.000 0.000 0.303 75 Y C 1.760 177.663 175.900 0.005 0.000 1.194 75 Y CA 0.004 58.107 58.100 0.005 0.000 1.305 75 Y CB -0.696 37.770 38.460 0.011 0.000 1.045 75 Y HN 0.466 nan 8.280 nan 0.000 0.514 76 G N -0.170 108.715 108.800 0.142 0.000 2.225 76 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.264 76 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.264 76 G C 0.393 175.337 174.900 0.073 0.000 1.060 76 G CA -0.139 45.009 45.100 0.080 0.000 0.833 76 G HN 0.064 nan 8.290 nan 0.000 0.498 77 M N -1.136 118.509 119.600 0.075 0.000 2.113 77 M HA 0.351 4.831 4.480 -0.000 0.000 0.288 77 M C 1.305 177.623 176.300 0.029 0.000 1.225 77 M CA 0.985 56.312 55.300 0.046 0.000 1.148 77 M CB 0.642 33.258 32.600 0.027 0.000 1.388 77 M HN 0.580 nan 8.290 nan 0.000 0.469 78 Q N -0.750 119.061 119.800 0.019 0.000 1.501 78 Q HA 0.054 4.394 4.340 -0.000 0.000 0.144 78 Q C -0.494 175.510 176.000 0.006 0.000 0.465 78 Q CA -0.206 55.604 55.803 0.012 0.000 0.797 78 Q CB 0.229 28.975 28.738 0.013 0.000 0.824 78 Q HN 0.718 nan 8.270 nan 0.000 0.167 79 S N 1.619 117.323 115.700 0.006 0.000 2.510 79 S HA 0.437 4.907 4.470 -0.000 0.000 0.279 79 S C -0.556 174.042 174.600 -0.004 0.000 1.284 79 S CA -0.225 57.975 58.200 0.000 0.000 1.059 79 S CB 0.185 63.386 63.200 0.001 0.000 0.901 79 S HN 0.193 nan 8.310 nan 0.000 0.491 80 V N 4.464 124.371 119.914 -0.011 0.000 2.925 80 V HA 0.444 4.564 4.120 -0.000 0.000 0.311 80 V C -1.290 174.784 176.094 -0.034 0.000 1.104 80 V CA -1.080 61.208 62.300 -0.020 0.000 0.954 80 V CB 2.504 34.316 31.823 -0.019 0.000 1.022 80 V HN 0.825 nan 8.190 nan 0.000 0.427 81 D N 1.870 122.238 120.400 -0.054 0.000 2.414 81 D HA 0.517 5.157 4.640 -0.000 0.000 0.232 81 D C -0.451 175.775 176.300 -0.124 0.000 1.070 81 D CA -0.236 53.718 54.000 -0.077 0.000 0.839 81 D CB 1.905 42.657 40.800 -0.080 0.000 1.079 81 D HN 0.300 nan 8.370 nan 0.000 0.521 82 V N 3.351 123.201 119.914 -0.107 0.000 2.530 82 V HA 0.296 4.416 4.120 -0.000 0.000 0.282 82 V C 0.435 176.427 176.094 -0.169 0.000 1.048 82 V CA -0.400 61.824 62.300 -0.126 0.000 0.997 82 V CB 0.807 32.588 31.823 -0.071 0.000 0.987 82 V HN 0.508 nan 8.190 nan 0.000 0.477 83 I N 5.741 126.159 120.570 -0.253 0.000 2.464 83 I HA 0.271 4.441 4.170 -0.000 0.000 0.277 83 I C -0.125 175.934 176.117 -0.097 0.000 1.040 83 I CA -0.671 60.475 61.300 -0.256 0.000 1.153 83 I CB 1.582 39.224 38.000 -0.597 0.000 1.274 83 I HN 0.482 nan 8.210 nan 0.000 0.469 84 V N 3.795 123.686 119.914 -0.038 0.000 2.686 84 V HA 0.513 4.633 4.120 -0.000 0.000 0.295 84 V C 0.256 176.375 176.094 0.043 0.000 1.055 84 V CA -0.437 61.867 62.300 0.007 0.000 1.050 84 V CB 0.798 32.615 31.823 -0.009 0.000 0.984 84 V HN 0.629 nan 8.190 nan 0.000 0.482 85 R N 2.718 123.255 120.500 0.062 0.000 2.518 85 R HA 0.598 4.938 4.340 -0.000 0.000 0.296 85 R C 0.106 176.411 176.300 0.007 0.000 1.080 85 R CA 0.193 56.343 56.100 0.084 0.000 0.922 85 R CB 1.434 31.856 30.300 0.203 0.000 1.184 85 R HN 1.644 nan 8.270 nan 0.000 0.445 86 G N 1.949 110.749 108.800 -0.000 0.000 2.999 86 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.686 86 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.686 86 G C -0.453 174.408 174.900 -0.065 0.000 1.057 86 G CA -0.775 44.304 45.100 -0.034 0.000 0.784 86 G HN 0.409 nan 8.290 nan 0.000 0.575 87 T N 1.575 116.118 114.554 -0.019 0.000 2.884 87 T HA 0.714 5.064 4.350 -0.000 0.000 0.298 87 T C 0.964 175.516 174.700 -0.248 0.000 0.998 87 T CA 0.932 63.000 62.100 -0.053 0.000 1.124 87 T CB 1.508 70.415 68.868 0.065 0.000 0.931 87 T HN 1.959 nan 8.240 nan 0.000 0.531 88 G N 0.447 108.948 108.800 -0.498 0.000 2.466 88 G HA2 0.545 4.505 3.960 -0.000 0.000 0.291 88 G HA3 0.545 4.505 3.960 -0.000 0.000 0.291 88 G C -0.791 173.692 174.900 -0.694 0.000 1.460 88 G CA -0.510 43.932 45.100 -1.097 0.000 0.791 88 G HN 0.824 nan 8.290 nan 0.000 0.505 89 A N -0.208 122.202 122.820 -0.683 0.000 2.504 89 A HA 0.501 4.821 4.320 -0.000 0.000 0.280 89 A C 1.586 179.080 177.584 -0.150 0.000 1.125 89 A CA 1.825 53.716 52.037 -0.243 0.000 0.873 89 A CB -1.082 17.862 19.000 -0.092 0.000 0.997 89 A HN 2.785 nan 8.150 nan 0.000 0.542 90 G N 2.043 110.779 108.800 -0.108 0.000 2.546 90 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.285 90 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.285 90 G C 0.583 175.441 174.900 -0.069 0.000 1.105 90 G CA 0.404 45.468 45.100 -0.059 0.000 1.189 90 G HN 1.038 nan 8.290 nan 0.000 0.534 91 R N -0.155 120.298 120.500 -0.078 0.000 2.084 91 R HA 0.123 4.463 4.340 -0.000 0.000 0.209 91 R C 2.080 178.358 176.300 -0.037 0.000 1.173 91 R CA 1.044 57.103 56.100 -0.067 0.000 1.053 91 R CB -0.107 30.143 30.300 -0.083 0.000 0.948 91 R HN 0.289 nan 8.270 nan 0.000 0.460 92 E N 1.048 121.230 120.200 -0.031 0.000 2.160 92 E HA -0.189 4.161 4.350 -0.000 0.000 0.195 92 E C 1.916 178.511 176.600 -0.009 0.000 0.991 92 E CA 1.174 57.565 56.400 -0.016 0.000 0.810 92 E CB 0.002 29.696 29.700 -0.010 0.000 0.742 92 E HN 0.220 nan 8.360 nan 0.000 0.466 93 Q N -0.459 119.336 119.800 -0.007 0.000 2.084 93 Q HA -0.089 4.251 4.340 -0.000 0.000 0.202 93 Q C 2.062 178.063 176.000 0.001 0.000 0.978 93 Q CA 1.562 57.368 55.803 0.005 0.000 0.844 93 Q CB -0.517 28.231 28.738 0.016 0.000 0.898 93 Q HN 0.339 nan 8.270 nan 0.000 0.426 94 A N 0.711 123.527 122.820 -0.007 0.000 1.858 94 A HA -0.176 4.144 4.320 -0.000 0.000 0.216 94 A C 2.210 179.790 177.584 -0.006 0.000 1.190 94 A CA 1.408 53.441 52.037 -0.006 0.000 0.617 94 A CB -0.811 18.187 19.000 -0.003 0.000 0.827 94 A HN 0.378 nan 8.150 nan 0.000 0.443 95 I N -0.849 119.716 120.570 -0.008 0.000 2.151 95 I HA -0.360 3.810 4.170 -0.000 0.000 0.243 95 I C 2.825 178.938 176.117 -0.007 0.000 1.080 95 I CA 1.979 63.272 61.300 -0.010 0.000 1.339 95 I CB -0.399 37.594 38.000 -0.013 0.000 1.039 95 I HN 0.303 nan 8.210 nan 0.000 0.409 96 R N 0.662 121.160 120.500 -0.003 0.000 2.081 96 R HA -0.133 4.207 4.340 -0.000 0.000 0.235 96 R C 2.498 178.798 176.300 0.002 0.000 1.131 96 R CA 1.515 57.615 56.100 0.001 0.000 0.960 96 R CB -0.610 29.694 30.300 0.007 0.000 0.856 96 R HN 0.406 nan 8.270 nan 0.000 0.436 97 A N 1.293 124.113 122.820 0.000 0.000 1.873 97 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 97 A C 2.187 179.767 177.584 -0.006 0.000 1.193 97 A CA 1.487 53.522 52.037 -0.003 0.000 0.629 97 A CB -0.777 18.216 19.000 -0.012 0.000 0.826 97 A HN 0.208 nan 8.150 nan 0.000 0.447 98 L N -0.893 120.326 121.223 -0.008 0.000 2.012 98 L HA -0.281 4.059 4.340 -0.000 0.000 0.210 98 L C 2.885 179.750 176.870 -0.007 0.000 1.073 98 L CA 1.763 56.597 54.840 -0.009 0.000 0.748 98 L CB -0.790 41.262 42.059 -0.011 0.000 0.891 98 L HN 0.505 nan 8.230 nan 0.000 0.431 99 Q N -0.393 119.403 119.800 -0.007 0.000 2.308 99 Q HA -0.215 4.125 4.340 -0.000 0.000 0.209 99 Q C 1.847 177.845 176.000 -0.002 0.000 0.985 99 Q CA 1.424 57.223 55.803 -0.005 0.000 0.881 99 Q CB -0.174 28.561 28.738 -0.004 0.000 0.917 99 Q HN 0.620 nan 8.270 nan 0.000 0.443 100 A N 0.684 123.503 122.820 -0.001 0.000 3.272 100 A HA 0.052 4.372 4.320 -0.000 0.000 0.201 100 A C 1.705 179.289 177.584 -0.001 0.000 2.039 100 A CA 1.007 53.044 52.037 0.001 0.000 0.955 100 A CB -0.874 18.129 19.000 0.004 0.000 1.292 100 A HN 0.407 nan 8.150 nan 0.000 0.453 101 S N -1.541 114.158 115.700 -0.002 0.000 4.068 101 S HA -0.268 4.202 4.470 -0.000 0.000 0.537 101 S C 1.665 176.264 174.600 -0.002 0.000 1.015 101 S CA 3.044 61.241 58.200 -0.005 0.000 3.453 101 S CB -1.688 61.507 63.200 -0.008 0.000 2.268 101 S HN 2.365 nan 8.310 nan 0.000 0.463 102 G N 0.964 109.763 108.800 -0.002 0.000 4.120 102 G HA2 0.378 4.338 3.960 -0.000 0.000 0.209 102 G HA3 0.378 4.338 3.960 -0.000 0.000 0.209 102 G C 0.021 174.921 174.900 0.000 0.000 1.430 102 G CA -0.145 44.956 45.100 0.001 0.000 0.975 102 G HN 0.836 nan 8.290 nan 0.000 0.525 103 L N 2.124 123.346 121.223 -0.001 0.000 2.628 103 L HA 0.063 4.403 4.340 -0.000 0.000 0.292 103 L C 0.676 177.544 176.870 -0.003 0.000 1.250 103 L CA 0.371 55.210 54.840 -0.001 0.000 0.892 103 L CB 0.301 42.357 42.059 -0.004 0.000 1.138 103 L HN 0.357 nan 8.230 nan 0.000 0.502 104 Q N 2.791 122.590 119.800 -0.003 0.000 2.322 104 Q HA 0.280 4.620 4.340 -0.000 0.000 0.256 104 Q C -0.958 175.037 176.000 -0.009 0.000 0.960 104 Q CA -0.657 55.144 55.803 -0.004 0.000 0.934 104 Q CB 1.329 30.066 28.738 -0.002 0.000 1.200 104 Q HN 0.505 nan 8.270 nan 0.000 0.435 105 V N 6.598 126.506 119.914 -0.011 0.000 2.352 105 V HA 0.010 4.130 4.120 -0.000 0.000 0.253 105 V C 1.045 177.129 176.094 -0.017 0.000 1.083 105 V CA -0.204 62.086 62.300 -0.016 0.000 0.993 105 V CB 0.455 32.267 31.823 -0.017 0.000 1.111 105 V HN 0.785 nan 8.190 nan 0.000 0.490 106 K N 2.762 123.151 120.400 -0.019 0.000 2.026 106 K HA -0.029 4.291 4.320 -0.000 0.000 0.208 106 K C 0.998 177.585 176.600 -0.020 0.000 1.048 106 K CA 1.359 57.635 56.287 -0.017 0.000 0.929 106 K CB 0.050 32.540 32.500 -0.018 0.000 0.713 106 K HN 0.826 nan 8.250 nan 0.000 0.439 107 S N -1.191 114.492 115.700 -0.029 0.000 2.688 107 S HA 0.683 5.153 4.470 -0.000 0.000 0.275 107 S C -0.688 173.887 174.600 -0.041 0.000 1.175 107 S CA -1.072 57.109 58.200 -0.031 0.000 0.818 107 S CB 1.729 64.910 63.200 -0.031 0.000 1.157 107 S HN 0.022 nan 8.310 nan 0.000 0.482 108 I N 0.444 120.991 120.570 -0.039 0.000 2.722 108 I HA 0.671 4.841 4.170 -0.000 0.000 0.295 108 I C -1.567 174.524 176.117 -0.042 0.000 1.161 108 I CA -1.015 60.258 61.300 -0.045 0.000 1.032 108 I CB 2.401 40.381 38.000 -0.032 0.000 1.244 108 I HN 0.548 nan 8.210 nan 0.000 0.421 109 V N 3.363 123.247 119.914 -0.051 0.000 2.697 109 V HA 0.206 4.326 4.120 -0.000 0.000 0.300 109 V C -0.753 175.324 176.094 -0.027 0.000 1.115 109 V CA -0.655 61.623 62.300 -0.037 0.000 0.912 109 V CB 2.179 33.975 31.823 -0.043 0.000 1.024 109 V HN 0.778 nan 8.190 nan 0.000 0.431 110 D N 2.937 123.331 120.400 -0.010 0.000 2.383 110 D HA 0.126 4.766 4.640 -0.000 0.000 0.252 110 D C -0.209 176.099 176.300 0.014 0.000 1.166 110 D CA 0.507 54.509 54.000 0.003 0.000 0.879 110 D CB 1.779 42.584 40.800 0.008 0.000 1.164 110 D HN 0.777 nan 8.370 nan 0.000 0.462 111 D N 1.987 122.404 120.400 0.029 0.000 2.594 111 D HA 0.056 4.696 4.640 -0.000 0.000 0.256 111 D C -0.542 175.795 176.300 0.060 0.000 1.393 111 D CA -0.219 53.808 54.000 0.045 0.000 0.797 111 D CB 0.484 41.318 40.800 0.057 0.000 1.110 111 D HN 0.224 nan 8.370 nan 0.000 0.495 112 T N 3.079 117.665 114.554 0.054 0.000 2.923 112 T HA 0.117 4.467 4.350 -0.000 0.000 0.304 112 T C -2.174 172.559 174.700 0.055 0.000 1.044 112 T CA -0.384 61.750 62.100 0.057 0.000 1.141 112 T CB 0.812 69.706 68.868 0.043 0.000 1.023 112 T HN 0.190 nan 8.240 nan 0.000 0.533 113 P HA 0.544 nan 4.420 nan 0.000 0.286 113 P C -1.159 176.169 177.300 0.045 0.000 1.261 113 P CA -0.577 62.549 63.100 0.044 0.000 0.821 113 P CB 1.402 33.119 31.700 0.029 0.000 1.013 114 V N 3.632 123.586 119.914 0.067 0.000 2.808 114 V HA 0.511 4.631 4.120 -0.000 0.000 0.308 114 V C -2.703 173.474 176.094 0.138 0.000 1.099 114 V CA -2.013 60.337 62.300 0.084 0.000 0.920 114 V CB 1.868 33.745 31.823 0.089 0.000 1.014 114 V HN 0.474 nan 8.190 nan 0.000 0.425 115 P HA 0.523 nan 4.420 nan 0.000 0.278 115 P C -0.974 176.522 177.300 0.327 0.000 1.258 115 P CA -0.294 62.889 63.100 0.137 0.000 0.811 115 P CB 0.378 32.111 31.700 0.054 0.000 1.063 116 H N 0.927 119.995 119.070 -0.005 0.000 2.591 116 H HA 0.255 4.811 4.556 -0.000 0.000 0.302 116 H C -0.436 174.891 175.328 -0.002 0.000 1.163 116 H CA -0.535 55.512 56.048 -0.002 0.000 1.049 116 H CB -1.330 28.431 29.762 -0.001 0.000 1.543 116 H HN 0.310 nan 8.280 nan 0.000 0.523 117 N N 0.336 119.101 118.700 0.109 0.000 2.623 117 N HA -0.115 4.625 4.740 -0.000 0.000 0.271 117 N C 0.807 176.343 175.510 0.044 0.000 1.206 117 N CA 0.725 53.808 53.050 0.055 0.000 0.666 117 N CB -0.731 37.779 38.487 0.038 0.000 0.887 117 N HN 0.678 nan 8.380 nan 0.000 0.554 118 G N -0.362 108.457 108.800 0.031 0.000 2.764 118 G HA2 0.175 4.135 3.960 -0.000 0.000 0.218 118 G HA3 0.175 4.135 3.960 -0.000 0.000 0.218 118 G C 0.420 175.325 174.900 0.007 0.000 1.304 118 G CA 0.579 45.688 45.100 0.015 0.000 0.847 118 G HN 0.532 nan 8.290 nan 0.000 0.610 119 C N 0.696 119.996 119.300 0.000 0.000 2.366 119 C HA 0.658 5.119 4.460 -0.000 0.000 0.345 119 C C 0.668 175.660 174.990 0.003 0.000 1.209 119 C CA -0.980 58.038 59.018 -0.001 0.000 2.050 119 C CB 1.124 28.858 27.740 -0.010 0.000 2.359 119 C HN 0.539 nan 8.230 nan 0.000 0.527 120 R N 3.733 124.238 120.500 0.010 0.000 2.343 120 R HA 0.185 4.525 4.340 -0.000 0.000 0.326 120 R C -1.828 174.488 176.300 0.026 0.000 1.055 120 R CA -0.496 55.616 56.100 0.019 0.000 0.961 120 R CB 0.200 30.513 30.300 0.022 0.000 0.978 120 R HN 0.600 nan 8.270 nan 0.000 0.443 121 P HA -0.000 nan 4.420 nan 0.000 0.270 121 P C -0.946 176.422 177.300 0.113 0.000 1.223 121 P CA -0.042 63.093 63.100 0.058 0.000 0.785 121 P CB 0.632 32.380 31.700 0.079 0.000 0.923 122 K N 0.831 121.332 120.400 0.169 0.000 2.397 122 K HA -0.053 4.267 4.320 -0.000 0.000 0.265 122 K C 1.494 178.189 176.600 0.158 0.000 0.982 122 K CA -0.208 56.178 56.287 0.165 0.000 0.931 122 K CB 0.302 32.933 32.500 0.219 0.000 0.943 122 K HN 0.390 nan 8.250 nan 0.000 0.501 123 K N 2.174 122.623 120.400 0.081 0.000 2.107 123 K HA -0.293 4.027 4.320 -0.000 0.000 0.211 123 K C 1.732 178.339 176.600 0.012 0.000 1.049 123 K CA 1.696 58.007 56.287 0.040 0.000 0.927 123 K CB 0.040 32.548 32.500 0.013 0.000 0.714 123 K HN 0.396 nan 8.250 nan 0.000 0.452 124 K N -0.309 120.079 120.400 -0.019 0.000 2.127 124 K HA -0.193 4.127 4.320 -0.000 0.000 0.212 124 K C 0.984 177.354 176.600 -0.383 0.000 1.050 124 K CA 1.835 57.980 56.287 -0.237 0.000 0.929 124 K CB -0.167 32.145 32.500 -0.314 0.000 0.715 124 K HN 0.230 nan 8.250 nan 0.000 0.457 125 F N 0.229 120.174 119.950 -0.008 0.000 2.772 125 F HA 0.252 4.779 4.527 -0.000 0.000 0.302 125 F C 1.361 177.157 175.800 -0.006 0.000 1.136 125 F CA -0.489 57.505 58.000 -0.010 0.000 1.322 125 F CB 0.277 39.275 39.000 -0.003 0.000 0.967 125 F HN -0.147 nan 8.300 nan 0.000 0.513 126 R N 0.072 120.642 120.500 0.116 0.000 1.128 126 R HA 0.237 4.577 4.340 -0.000 0.000 0.078 126 R C 0.642 176.968 176.300 0.044 0.000 0.715 126 R CA -0.726 55.420 56.100 0.077 0.000 2.061 126 R CB -0.105 30.227 30.300 0.053 0.000 0.798 126 R HN -0.240 nan 8.270 nan 0.000 0.757 127 K N 0.175 120.590 120.400 0.025 0.000 3.078 127 K HA -0.222 4.098 4.320 -0.000 0.000 0.261 127 K C -0.055 176.555 176.600 0.016 0.000 0.947 127 K CA 0.892 57.187 56.287 0.013 0.000 0.702 127 K CB -1.684 30.816 32.500 -0.001 0.000 1.318 127 K HN 0.611 nan 8.250 nan 0.000 0.473 128 A N 0.235 123.070 122.820 0.025 0.000 3.699 128 A HA 0.709 5.029 4.320 -0.000 0.000 0.167 128 A C 0.693 178.287 177.584 0.016 0.000 1.780 128 A CA 1.036 53.088 52.037 0.024 0.000 1.483 128 A CB -0.192 18.829 19.000 0.035 0.000 1.720 128 A HN 1.111 nan 8.150 nan 0.000 0.671 129 S N 0.000 115.709 115.700 0.016 0.000 2.498 129 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 129 S CA 0.000 58.206 58.200 0.011 0.000 1.107 129 S CB 0.000 63.206 63.200 0.011 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517