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 1hnx_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 0.000 176.373 176.600 -0.378 0.000 0.988 11 K CA 0.000 55.939 56.287 -0.580 0.000 0.838 11 K CB 0.000 32.321 32.500 -0.298 0.000 1.064 12 R N 0.359 120.665 120.500 -0.324 0.000 2.551 12 R HA 0.127 4.467 4.340 -0.000 0.000 0.202 12 R C -0.686 175.589 176.300 -0.042 0.000 0.861 12 R CA -0.358 55.674 56.100 -0.113 0.000 1.018 12 R CB 0.605 30.894 30.300 -0.017 0.000 1.435 12 R HN 0.233 nan 8.270 nan 0.000 0.659 13 Q N 0.273 120.064 119.800 -0.014 0.000 2.222 13 Q HA -0.093 4.247 4.340 -0.000 0.000 0.308 13 Q C 0.185 176.222 176.000 0.062 0.000 1.111 13 Q CA 0.285 56.107 55.803 0.031 0.000 0.691 13 Q CB -1.856 26.884 28.738 0.003 0.000 0.871 13 Q HN 0.200 nan 8.270 nan 0.000 0.323 14 V N -0.094 119.883 119.914 0.104 0.000 2.795 14 V HA 0.134 4.254 4.120 -0.000 0.000 0.243 14 V C 1.725 177.854 176.094 0.060 0.000 1.069 14 V CA 2.372 64.725 62.300 0.089 0.000 1.089 14 V CB -0.082 31.811 31.823 0.116 0.000 0.756 14 V HN 1.059 nan 8.190 nan 0.000 0.471 15 A N 0.407 123.263 122.820 0.059 0.000 1.293 15 A HA -0.286 4.035 4.320 -0.000 0.000 0.322 15 A C 1.091 178.694 177.584 0.032 0.000 1.764 15 A CA 1.522 53.583 52.037 0.039 0.000 1.092 15 A CB -2.133 16.885 19.000 0.029 0.000 1.471 15 A HN 1.292 nan 8.150 nan 0.000 0.722 16 S N 0.184 115.901 115.700 0.027 0.000 2.451 16 S HA 0.754 5.224 4.470 -0.000 0.000 0.301 16 S C 0.212 174.824 174.600 0.021 0.000 1.116 16 S CA 0.699 58.910 58.200 0.018 0.000 1.093 16 S CB 1.534 64.742 63.200 0.013 0.000 1.017 16 S HN 2.357 nan 8.310 nan 0.000 0.482 17 G N 1.884 110.692 108.800 0.013 0.000 2.846 17 G HA2 0.677 4.637 3.960 -0.000 0.000 0.299 17 G HA3 0.677 4.637 3.960 -0.000 0.000 0.299 17 G C -1.610 173.288 174.900 -0.002 0.000 1.242 17 G CA -1.151 43.959 45.100 0.015 0.000 0.800 17 G HN 0.704 nan 8.290 nan 0.000 0.538 18 R N -0.724 119.779 120.500 0.005 0.000 2.599 18 R HA 0.705 5.045 4.340 -0.000 0.000 0.295 18 R C -0.730 175.559 176.300 -0.019 0.000 0.963 18 R CA -0.524 55.550 56.100 -0.045 0.000 0.883 18 R CB 2.324 32.586 30.300 -0.064 0.000 1.171 18 R HN 0.684 nan 8.270 nan 0.000 0.450 19 A N 2.892 125.661 122.820 -0.086 0.000 2.291 19 A HA 0.492 4.812 4.320 -0.000 0.000 0.311 19 A C -1.411 176.131 177.584 -0.069 0.000 1.224 19 A CA -0.505 51.522 52.037 -0.017 0.000 0.821 19 A CB 0.373 19.364 19.000 -0.016 0.000 1.172 19 A HN 0.692 nan 8.150 nan 0.000 0.494 20 Y N 2.483 122.797 120.300 0.023 0.000 2.335 20 Y HA 0.475 5.025 4.550 -0.000 0.000 0.339 20 Y C 0.183 176.114 175.900 0.052 0.000 0.987 20 Y CA -0.198 57.922 58.100 0.033 0.000 1.140 20 Y CB 1.399 39.877 38.460 0.030 0.000 1.173 20 Y HN 0.506 nan 8.280 nan 0.000 0.486 21 I N 4.128 124.805 120.570 0.178 0.000 2.330 21 I HA 0.152 4.322 4.170 -0.000 0.000 0.289 21 I C -0.670 175.544 176.117 0.162 0.000 1.001 21 I CA -0.645 60.737 61.300 0.136 0.000 1.193 21 I CB 0.926 38.962 38.000 0.059 0.000 1.345 21 I HN 0.616 nan 8.210 nan 0.000 0.461 22 H N 6.367 125.481 119.070 0.074 0.000 2.700 22 H HA 0.652 5.208 4.556 -0.000 0.000 0.269 22 H C -0.518 174.828 175.328 0.030 0.000 1.222 22 H CA -0.369 55.710 56.048 0.052 0.000 1.254 22 H CB 0.742 30.529 29.762 0.041 0.000 1.413 22 H HN 0.724 nan 8.280 nan 0.000 0.507 23 A N 3.743 126.391 122.820 -0.286 0.000 2.304 23 A HA 0.659 4.979 4.320 -0.000 0.000 0.301 23 A C -0.331 177.041 177.584 -0.354 0.000 1.132 23 A CA 0.047 51.931 52.037 -0.256 0.000 0.819 23 A CB 0.548 19.443 19.000 -0.174 0.000 1.094 23 A HN 0.844 nan 8.150 nan 0.000 0.492 24 S N 0.084 115.649 115.700 -0.226 0.000 2.588 24 S HA 0.489 4.959 4.470 -0.000 0.000 0.269 24 S C -0.573 173.968 174.600 -0.098 0.000 1.157 24 S CA -0.484 57.649 58.200 -0.112 0.000 0.824 24 S CB 0.241 63.436 63.200 -0.007 0.000 1.126 24 S HN 0.510 nan 8.310 nan 0.000 0.464 25 Y N 1.255 121.570 120.300 0.025 0.000 2.519 25 Y HA 0.300 4.850 4.550 0.000 0.000 0.311 25 Y C 1.770 177.692 175.900 0.036 0.000 1.207 25 Y CA 0.087 58.204 58.100 0.029 0.000 1.289 25 Y CB -0.217 38.261 38.460 0.031 0.000 1.059 25 Y HN 0.585 nan 8.280 nan 0.000 0.507 26 N N 0.113 118.900 118.700 0.146 0.000 2.210 26 N HA 0.060 4.800 4.740 -0.000 0.000 0.203 26 N C -0.640 174.924 175.510 0.091 0.000 1.175 26 N CA 0.300 53.421 53.050 0.118 0.000 0.894 26 N CB 0.407 38.969 38.487 0.126 0.000 1.041 26 N HN 0.379 nan 8.380 nan 0.000 0.506 27 N N -1.633 117.112 118.700 0.075 0.000 5.297 27 N HA -0.035 4.705 4.740 -0.000 0.000 0.192 27 N C -1.891 173.663 175.510 0.072 0.000 1.119 27 N CA -0.152 52.947 53.050 0.082 0.000 0.829 27 N CB -0.021 38.532 38.487 0.110 0.000 1.577 27 N HN -0.224 nan 8.380 nan 0.000 0.541 28 T N 1.864 116.464 114.554 0.077 0.000 2.950 28 T HA 0.754 5.104 4.350 -0.000 0.000 0.288 28 T C -0.601 174.179 174.700 0.135 0.000 1.035 28 T CA -0.588 61.556 62.100 0.072 0.000 1.028 28 T CB 0.916 69.805 68.868 0.035 0.000 1.109 28 T HN 0.585 nan 8.240 nan 0.000 0.514 29 I N 1.229 121.902 120.570 0.171 0.000 2.667 29 I HA 0.482 4.652 4.170 -0.000 0.000 0.288 29 I C -1.765 174.468 176.117 0.193 0.000 1.267 29 I CA -0.809 60.612 61.300 0.201 0.000 1.055 29 I CB 1.121 39.255 38.000 0.222 0.000 1.294 29 I HN 0.367 nan 8.210 nan 0.000 0.429 30 V N 5.598 125.614 119.914 0.170 0.000 2.472 30 V HA 0.562 4.682 4.120 -0.000 0.000 0.290 30 V C 0.136 176.344 176.094 0.189 0.000 1.037 30 V CA -0.318 62.074 62.300 0.153 0.000 0.908 30 V CB 1.617 33.495 31.823 0.092 0.000 0.985 30 V HN 0.766 nan 8.190 nan 0.000 0.454 31 T N 5.825 120.492 114.554 0.188 0.000 2.906 31 T HA 0.501 4.851 4.350 -0.000 0.000 0.302 31 T C -0.418 174.386 174.700 0.173 0.000 1.002 31 T CA -0.259 61.953 62.100 0.187 0.000 0.988 31 T CB 0.500 69.430 68.868 0.104 0.000 0.972 31 T HN 0.356 nan 8.240 nan 0.000 0.447 32 I N 3.628 124.265 120.570 0.111 0.000 2.352 32 I HA 0.314 4.484 4.170 -0.000 0.000 0.290 32 I C 0.997 177.149 176.117 0.059 0.000 1.036 32 I CA -0.195 61.148 61.300 0.071 0.000 1.336 32 I CB 0.810 38.810 38.000 -0.000 0.000 1.407 32 I HN 0.517 nan 8.210 nan 0.000 0.497 33 T N 5.016 119.637 114.554 0.111 0.000 2.844 33 T HA 0.399 4.749 4.350 -0.000 0.000 0.274 33 T C -0.656 174.081 174.700 0.062 0.000 0.991 33 T CA -0.528 61.628 62.100 0.094 0.000 0.983 33 T CB 1.697 70.675 68.868 0.183 0.000 1.310 33 T HN 0.751 nan 8.240 nan 0.000 0.596 34 D N -0.293 120.146 120.400 0.064 0.000 2.374 34 D HA 0.393 5.033 4.640 -0.000 0.000 0.239 34 D C -2.121 174.213 176.300 0.056 0.000 0.991 34 D CA -1.904 52.129 54.000 0.055 0.000 0.960 34 D CB 1.018 41.853 40.800 0.058 0.000 1.284 34 D HN 0.150 nan 8.370 nan 0.000 0.512 35 P HA -0.217 nan 4.420 nan 0.000 0.222 35 P C 0.101 177.423 177.300 0.038 0.000 1.152 35 P CA 2.022 65.142 63.100 0.034 0.000 0.838 35 P CB 0.066 31.784 31.700 0.030 0.000 0.771 36 D N -5.016 115.412 120.400 0.046 0.000 2.540 36 D HA 0.270 4.910 4.640 -0.000 0.000 0.229 36 D C 1.244 177.578 176.300 0.057 0.000 1.250 36 D CA 0.235 54.261 54.000 0.045 0.000 0.817 36 D CB -0.048 40.772 40.800 0.033 0.000 1.060 36 D HN 0.217 nan 8.370 nan 0.000 0.508 37 G N 0.329 109.177 108.800 0.079 0.000 2.352 37 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.204 37 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.204 37 G C -0.148 174.783 174.900 0.051 0.000 1.004 37 G CA -0.505 44.650 45.100 0.092 0.000 0.648 37 G HN 0.340 nan 8.290 nan 0.000 0.491 38 N N 3.934 122.656 118.700 0.036 0.000 2.452 38 N HA 0.455 5.195 4.740 -0.000 0.000 0.266 38 N C -2.183 173.340 175.510 0.022 0.000 1.175 38 N CA -0.546 52.515 53.050 0.018 0.000 0.945 38 N CB 1.165 39.667 38.487 0.024 0.000 1.063 38 N HN 0.278 nan 8.380 nan 0.000 0.472 39 P HA -0.059 nan 4.420 nan 0.000 0.264 39 P C 0.136 177.423 177.300 -0.022 0.000 1.183 39 P CA 0.344 63.444 63.100 -0.000 0.000 0.763 39 P CB 1.004 32.695 31.700 -0.014 0.000 0.807 40 I N 1.647 122.161 120.570 -0.093 0.000 2.681 40 I HA 0.029 4.199 4.170 -0.000 0.000 0.247 40 I C 1.285 177.194 176.117 -0.347 0.000 1.091 40 I CA 1.196 62.298 61.300 -0.329 0.000 1.442 40 I CB 0.077 37.777 38.000 -0.499 0.000 1.219 40 I HN 0.453 nan 8.210 nan 0.000 0.451 41 T N -1.605 112.828 114.554 -0.201 0.000 2.864 41 T HA 0.424 4.774 4.350 -0.000 0.000 0.299 41 T C -1.531 173.220 174.700 0.085 0.000 1.166 41 T CA -0.739 61.301 62.100 -0.100 0.000 1.007 41 T CB 2.311 71.065 68.868 -0.191 0.000 1.219 41 T HN 0.363 nan 8.240 nan 0.000 0.506 42 W N 0.178 121.433 121.300 -0.076 0.000 3.167 42 W HA 0.781 5.441 4.660 0.000 0.000 0.324 42 W C -1.728 174.768 176.519 -0.038 0.000 1.230 42 W CA -1.092 56.223 57.345 -0.050 0.000 1.184 42 W CB 1.045 30.476 29.460 -0.050 0.000 1.414 42 W HN 0.968 nan 8.180 nan 0.000 0.551 43 S N 1.191 116.958 115.700 0.113 0.000 2.596 43 S HA 0.786 5.256 4.470 -0.000 0.000 0.270 43 S C -1.018 173.678 174.600 0.161 0.000 1.155 43 S CA 0.061 58.183 58.200 -0.130 0.000 0.827 43 S CB 1.574 64.686 63.200 -0.146 0.000 1.130 43 S HN 1.119 nan 8.310 nan 0.000 0.467 44 S N 0.676 116.421 115.700 0.075 0.000 2.643 44 S HA 0.624 5.094 4.470 -0.000 0.000 0.270 44 S C 1.004 175.648 174.600 0.075 0.000 1.166 44 S CA -0.164 58.131 58.200 0.159 0.000 0.815 44 S CB 0.587 63.968 63.200 0.301 0.000 1.139 44 S HN 1.235 nan 8.310 nan 0.000 0.472 45 G N 0.249 109.113 108.800 0.107 0.000 2.432 45 G HA2 0.143 4.103 3.960 -0.000 0.000 0.219 45 G HA3 0.143 4.103 3.960 -0.000 0.000 0.219 45 G C 1.241 176.208 174.900 0.111 0.000 1.135 45 G CA 0.845 46.016 45.100 0.118 0.000 0.767 45 G HN 1.207 nan 8.290 nan 0.000 0.550 46 G N 0.415 109.289 108.800 0.123 0.000 2.408 46 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.217 46 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.217 46 G C 1.749 176.678 174.900 0.049 0.000 1.150 46 G CA 0.981 46.147 45.100 0.111 0.000 0.776 46 G HN 0.282 nan 8.290 nan 0.000 0.542 47 V N 1.410 121.332 119.914 0.015 0.000 2.324 47 V HA -0.134 3.986 4.120 -0.000 0.000 0.250 47 V C 1.926 177.943 176.094 -0.128 0.000 1.060 47 V CA 1.204 63.428 62.300 -0.126 0.000 1.042 47 V CB -0.398 31.248 31.823 -0.294 0.000 0.650 47 V HN 0.309 nan 8.190 nan 0.000 0.450 48 I N -0.977 119.520 120.570 -0.121 0.000 3.468 48 I HA 0.312 4.482 4.170 -0.000 0.000 0.276 48 I C 2.161 178.192 176.117 -0.145 0.000 1.182 48 I CA 0.517 61.715 61.300 -0.171 0.000 0.881 48 I CB -0.286 37.558 38.000 -0.259 0.000 1.609 48 I HN 0.151 nan 8.210 nan 0.000 0.780 49 G N 0.135 108.808 108.800 -0.211 0.000 2.553 49 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.218 49 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.218 49 G C 0.524 175.431 174.900 0.012 0.000 1.195 49 G CA 0.351 45.376 45.100 -0.126 0.000 0.779 49 G HN 0.540 nan 8.290 nan 0.000 0.577 50 Y N 1.293 121.609 120.300 0.027 0.000 3.064 50 Y HA -0.155 4.395 4.550 -0.000 0.000 0.361 50 Y C 1.840 177.762 175.900 0.038 0.000 1.249 50 Y CA 0.062 58.185 58.100 0.039 0.000 1.605 50 Y CB 0.435 38.921 38.460 0.045 0.000 1.131 50 Y HN 0.177 nan 8.280 nan 0.000 0.589 51 K N 2.831 123.367 120.400 0.227 0.000 2.312 51 K HA 0.099 4.419 4.320 -0.000 0.000 0.223 51 K C 1.628 178.285 176.600 0.096 0.000 1.043 51 K CA 0.572 56.937 56.287 0.129 0.000 0.981 51 K CB -0.263 32.295 32.500 0.097 0.000 1.142 51 K HN 0.782 nan 8.250 nan 0.000 0.463 52 G N 0.202 109.041 108.800 0.064 0.000 2.568 52 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.212 52 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.212 52 G C 1.416 176.335 174.900 0.031 0.000 1.821 52 G CA 0.493 45.621 45.100 0.047 0.000 0.904 52 G HN 0.331 nan 8.290 nan 0.000 0.566 53 S N 0.290 115.996 115.700 0.009 0.000 2.359 53 S HA -0.168 4.302 4.470 -0.000 0.000 0.222 53 S C 2.546 177.121 174.600 -0.042 0.000 1.038 53 S CA 1.787 59.985 58.200 -0.005 0.000 1.051 53 S CB -0.382 62.810 63.200 -0.014 0.000 0.944 53 S HN 0.330 nan 8.310 nan 0.000 0.433 54 R N 1.331 121.766 120.500 -0.109 0.000 2.228 54 R HA -0.158 4.182 4.340 -0.000 0.000 0.259 54 R C 2.263 178.407 176.300 -0.260 0.000 1.183 54 R CA 1.407 57.329 56.100 -0.297 0.000 1.002 54 R CB -0.874 29.137 30.300 -0.482 0.000 0.879 54 R HN 0.550 nan 8.270 nan 0.000 0.467 55 K N 0.349 120.732 120.400 -0.028 0.000 2.063 55 K HA -0.118 4.202 4.320 -0.000 0.000 0.208 55 K C 2.157 178.806 176.600 0.082 0.000 1.048 55 K CA 1.515 57.865 56.287 0.106 0.000 0.928 55 K CB -0.329 32.243 32.500 0.120 0.000 0.713 55 K HN 0.309 nan 8.250 nan 0.000 0.442 56 G N 0.586 109.410 108.800 0.040 0.000 2.511 56 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.216 56 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.216 56 G C 0.468 175.384 174.900 0.027 0.000 1.218 56 G CA 1.029 46.151 45.100 0.037 0.000 0.788 56 G HN 0.432 nan 8.290 nan 0.000 0.560 57 T N 2.519 117.078 114.554 0.008 0.000 2.481 57 T HA -0.073 4.277 4.350 -0.000 0.000 0.199 57 T C -0.423 174.323 174.700 0.077 0.000 1.014 57 T CA 0.403 62.520 62.100 0.028 0.000 1.179 57 T CB 0.665 69.532 68.868 -0.002 0.000 0.990 57 T HN 0.155 nan 8.240 nan 0.000 0.431 58 P HA -0.148 nan 4.420 nan 0.000 0.219 58 P C 1.118 178.500 177.300 0.136 0.000 1.146 58 P CA 1.118 64.262 63.100 0.075 0.000 0.808 58 P CB -0.107 31.627 31.700 0.056 0.000 0.779 59 Y N 1.796 122.137 120.300 0.068 0.000 2.145 59 Y HA -0.110 4.440 4.550 -0.000 0.000 0.286 59 Y C 2.592 178.589 175.900 0.162 0.000 1.145 59 Y CA 1.430 59.596 58.100 0.111 0.000 1.148 59 Y CB -1.211 37.336 38.460 0.146 0.000 0.981 59 Y HN -0.049 nan 8.280 nan 0.000 0.507 60 A N 0.780 123.711 122.820 0.185 0.000 1.883 60 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 60 A C 2.523 180.096 177.584 -0.019 0.000 1.186 60 A CA 2.349 54.466 52.037 0.134 0.000 0.624 60 A CB -1.658 17.552 19.000 0.350 0.000 0.822 60 A HN 0.642 nan 8.150 nan 0.000 0.444 61 A N -0.646 122.188 122.820 0.023 0.000 1.881 61 A HA -0.366 3.954 4.320 -0.000 0.000 0.219 61 A C 2.230 179.787 177.584 -0.045 0.000 1.215 61 A CA 2.487 54.524 52.037 0.000 0.000 0.648 61 A CB -0.987 18.018 19.000 0.009 0.000 0.832 61 A HN 0.709 nan 8.150 nan 0.000 0.455 62 Q N -0.494 119.266 119.800 -0.067 0.000 2.029 62 Q HA -0.204 4.136 4.340 -0.000 0.000 0.209 62 Q C 2.029 177.934 176.000 -0.159 0.000 0.999 62 Q CA 2.158 57.904 55.803 -0.095 0.000 0.857 62 Q CB -0.331 28.358 28.738 -0.081 0.000 0.926 62 Q HN 0.688 nan 8.270 nan 0.000 0.415 63 L N -0.073 120.972 121.223 -0.297 0.000 2.265 63 L HA -0.157 4.183 4.340 -0.000 0.000 0.215 63 L C 2.423 179.181 176.870 -0.187 0.000 1.117 63 L CA 0.860 55.524 54.840 -0.293 0.000 0.782 63 L CB -0.603 41.177 42.059 -0.465 0.000 0.914 63 L HN 0.352 nan 8.230 nan 0.000 0.441 64 A N -0.121 122.618 122.820 -0.134 0.000 1.935 64 A HA 0.108 4.428 4.320 -0.000 0.000 0.214 64 A C 2.560 180.109 177.584 -0.059 0.000 1.178 64 A CA 1.057 53.044 52.037 -0.084 0.000 0.640 64 A CB -0.341 18.644 19.000 -0.025 0.000 0.825 64 A HN 0.325 nan 8.150 nan 0.000 0.447 65 A N 0.294 123.085 122.820 -0.049 0.000 1.877 65 A HA -0.039 4.281 4.320 -0.000 0.000 0.216 65 A C 2.148 179.707 177.584 -0.042 0.000 1.186 65 A CA 1.496 53.515 52.037 -0.029 0.000 0.620 65 A CB -0.653 18.332 19.000 -0.024 0.000 0.822 65 A HN 0.460 nan 8.150 nan 0.000 0.443 66 L N -0.707 120.479 121.223 -0.061 0.000 1.948 66 L HA -0.228 4.112 4.340 -0.000 0.000 0.212 66 L C 2.484 179.315 176.870 -0.065 0.000 1.074 66 L CA 1.999 56.804 54.840 -0.059 0.000 0.753 66 L CB -0.967 41.049 42.059 -0.071 0.000 0.888 66 L HN 0.486 nan 8.230 nan 0.000 0.432 67 D N -0.022 120.325 120.400 -0.089 0.000 2.157 67 D HA -0.286 4.354 4.640 -0.000 0.000 0.191 67 D C 2.074 178.317 176.300 -0.094 0.000 1.004 67 D CA 1.843 55.781 54.000 -0.102 0.000 0.854 67 D CB 0.035 40.753 40.800 -0.136 0.000 0.936 67 D HN 0.336 nan 8.370 nan 0.000 0.446 68 A N 0.271 123.044 122.820 -0.079 0.000 1.903 68 A HA -0.116 4.204 4.320 -0.000 0.000 0.219 68 A C 2.406 179.960 177.584 -0.050 0.000 1.191 68 A CA 2.975 54.978 52.037 -0.058 0.000 0.638 68 A CB -1.294 17.698 19.000 -0.014 0.000 0.823 68 A HN 0.412 nan 8.150 nan 0.000 0.451 69 A N -0.673 122.124 122.820 -0.038 0.000 1.874 69 A HA -0.062 4.258 4.320 -0.000 0.000 0.214 69 A C 2.068 179.636 177.584 -0.028 0.000 1.189 69 A CA 1.590 53.610 52.037 -0.028 0.000 0.615 69 A CB -0.441 18.547 19.000 -0.020 0.000 0.830 69 A HN 0.532 nan 8.150 nan 0.000 0.443 70 K N 0.211 120.591 120.400 -0.034 0.000 2.059 70 K HA -0.217 4.103 4.320 -0.000 0.000 0.212 70 K C 2.010 178.598 176.600 -0.020 0.000 1.050 70 K CA 1.995 58.266 56.287 -0.027 0.000 0.927 70 K CB -0.239 32.238 32.500 -0.038 0.000 0.714 70 K HN 0.410 nan 8.250 nan 0.000 0.447 71 K N 0.197 120.572 120.400 -0.042 0.000 2.147 71 K HA -0.091 4.229 4.320 -0.000 0.000 0.205 71 K C 2.201 178.787 176.600 -0.022 0.000 1.049 71 K CA 1.093 57.358 56.287 -0.038 0.000 0.936 71 K CB -0.088 32.356 32.500 -0.094 0.000 0.722 71 K HN 0.172 nan 8.250 nan 0.000 0.446 72 A N 1.382 124.175 122.820 -0.045 0.000 1.930 72 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 72 A C 2.096 179.705 177.584 0.042 0.000 1.175 72 A CA 1.096 53.105 52.037 -0.047 0.000 0.627 72 A CB -0.314 18.659 19.000 -0.045 0.000 0.815 72 A HN 0.113 nan 8.150 nan 0.000 0.443 73 M N -0.043 119.579 119.600 0.036 0.000 2.195 73 M HA -0.209 4.271 4.480 -0.000 0.000 0.260 73 M C 2.443 178.794 176.300 0.085 0.000 1.066 73 M CA 1.616 56.945 55.300 0.048 0.000 1.089 73 M CB -1.563 31.052 32.600 0.025 0.000 1.377 73 M HN 0.499 nan 8.290 nan 0.000 0.411 74 A N -0.317 122.575 122.820 0.120 0.000 1.883 74 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 74 A C 1.575 179.271 177.584 0.186 0.000 1.186 74 A CA 1.453 53.578 52.037 0.148 0.000 0.624 74 A CB -1.159 17.958 19.000 0.194 0.000 0.822 74 A HN 0.491 nan 8.150 nan 0.000 0.444 75 Y N 0.287 120.586 120.300 -0.000 0.000 2.542 75 Y HA 0.311 4.861 4.550 -0.000 0.000 0.326 75 Y C 1.753 177.656 175.900 0.004 0.000 1.218 75 Y CA -0.149 57.954 58.100 0.005 0.000 1.277 75 Y CB -1.018 37.449 38.460 0.011 0.000 1.064 75 Y HN 0.479 nan 8.280 nan 0.000 0.499 76 G N -0.070 108.807 108.800 0.129 0.000 2.221 76 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.265 76 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.265 76 G C 0.359 175.301 174.900 0.070 0.000 1.041 76 G CA -0.162 44.981 45.100 0.073 0.000 0.807 76 G HN 0.121 nan 8.290 nan 0.000 0.502 77 M N -0.889 118.758 119.600 0.078 0.000 2.226 77 M HA 0.295 4.775 4.480 -0.000 0.000 0.324 77 M C 1.312 177.631 176.300 0.031 0.000 1.112 77 M CA 0.841 56.172 55.300 0.051 0.000 1.176 77 M CB 1.013 33.635 32.600 0.037 0.000 1.430 77 M HN 0.518 nan 8.290 nan 0.000 0.462 78 Q N 0.066 119.879 119.800 0.022 0.000 2.360 78 Q HA 0.114 4.454 4.340 -0.000 0.000 0.178 78 Q C -0.193 175.811 176.000 0.007 0.000 0.673 78 Q CA -0.054 55.758 55.803 0.014 0.000 0.896 78 Q CB 0.618 29.364 28.738 0.014 0.000 1.234 78 Q HN 0.735 nan 8.270 nan 0.000 0.416 79 S N 0.962 116.667 115.700 0.007 0.000 2.489 79 S HA 0.638 5.108 4.470 -0.000 0.000 0.291 79 S C -0.656 173.943 174.600 -0.002 0.000 1.151 79 S CA -0.437 57.763 58.200 0.001 0.000 1.082 79 S CB 1.056 64.257 63.200 0.001 0.000 1.019 79 S HN 0.110 nan 8.310 nan 0.000 0.492 80 V N 3.506 123.414 119.914 -0.010 0.000 3.049 80 V HA 0.486 4.606 4.120 -0.000 0.000 0.309 80 V C -1.440 174.634 176.094 -0.034 0.000 1.148 80 V CA -1.096 61.193 62.300 -0.019 0.000 0.990 80 V CB 2.375 34.187 31.823 -0.018 0.000 1.039 80 V HN 0.885 nan 8.190 nan 0.000 0.430 81 D N 1.131 121.498 120.400 -0.055 0.000 2.308 81 D HA 0.590 5.230 4.640 -0.000 0.000 0.242 81 D C -0.571 175.656 176.300 -0.122 0.000 1.059 81 D CA -0.284 53.668 54.000 -0.079 0.000 0.830 81 D CB 2.103 42.852 40.800 -0.086 0.000 1.161 81 D HN 0.368 nan 8.370 nan 0.000 0.494 82 V N 3.265 123.117 119.914 -0.103 0.000 2.607 82 V HA 0.443 4.563 4.120 -0.000 0.000 0.289 82 V C 0.222 176.223 176.094 -0.154 0.000 1.053 82 V CA -0.482 61.749 62.300 -0.115 0.000 0.996 82 V CB 1.071 32.857 31.823 -0.061 0.000 0.995 82 V HN 0.479 nan 8.190 nan 0.000 0.476 83 I N 4.178 124.631 120.570 -0.195 0.000 2.499 83 I HA 0.444 4.614 4.170 -0.000 0.000 0.288 83 I C -0.791 175.300 176.117 -0.043 0.000 1.048 83 I CA -0.815 60.377 61.300 -0.180 0.000 1.062 83 I CB 2.227 39.970 38.000 -0.428 0.000 1.238 83 I HN 0.422 nan 8.210 nan 0.000 0.426 84 V N 3.895 123.806 119.914 -0.005 0.000 2.357 84 V HA 0.616 4.736 4.120 -0.000 0.000 0.284 84 V C -0.187 175.936 176.094 0.047 0.000 1.018 84 V CA -0.736 61.580 62.300 0.026 0.000 0.841 84 V CB 1.120 32.944 31.823 0.002 0.000 0.991 84 V HN 0.607 nan 8.190 nan 0.000 0.437 85 R N 3.404 123.950 120.500 0.078 0.000 2.393 85 R HA 0.813 5.153 4.340 -0.000 0.000 0.310 85 R C 0.565 176.854 176.300 -0.018 0.000 0.968 85 R CA 0.325 56.472 56.100 0.077 0.000 0.867 85 R CB 1.506 31.913 30.300 0.179 0.000 1.124 85 R HN 1.432 nan 8.270 nan 0.000 0.450 86 G N 1.061 109.846 108.800 -0.026 0.000 2.685 86 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.387 86 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.387 86 G C -1.124 173.741 174.900 -0.058 0.000 1.324 86 G CA -0.739 44.315 45.100 -0.076 0.000 0.878 86 G HN 0.574 nan 8.290 nan 0.000 0.527 87 T N -0.109 114.403 114.554 -0.071 0.000 3.193 87 T HA 0.858 5.208 4.350 -0.000 0.000 0.332 87 T C 0.310 174.844 174.700 -0.277 0.000 1.208 87 T CA 0.628 62.677 62.100 -0.085 0.000 1.080 87 T CB 1.437 70.326 68.868 0.034 0.000 1.180 87 T HN 2.553 nan 8.240 nan 0.000 0.469 88 G N 0.770 109.271 108.800 -0.499 0.000 2.324 88 G HA2 0.562 4.522 3.960 -0.000 0.000 0.293 88 G HA3 0.562 4.522 3.960 -0.000 0.000 0.293 88 G C -0.629 173.859 174.900 -0.686 0.000 1.297 88 G CA -0.151 44.233 45.100 -1.194 0.000 0.853 88 G HN 1.127 nan 8.290 nan 0.000 0.535 89 A N -0.291 122.126 122.820 -0.671 0.000 3.077 89 A HA 0.485 4.805 4.320 -0.000 0.000 0.295 89 A C 1.713 179.212 177.584 -0.141 0.000 1.844 89 A CA 2.015 53.916 52.037 -0.227 0.000 1.214 89 A CB -1.385 17.565 19.000 -0.083 0.000 0.846 89 A HN 2.813 nan 8.150 nan 0.000 0.559 90 G N 0.989 109.718 108.800 -0.118 0.000 2.643 90 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.280 90 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.280 90 G C 0.621 175.480 174.900 -0.067 0.000 1.120 90 G CA 0.349 45.412 45.100 -0.061 0.000 1.165 90 G HN 0.930 nan 8.290 nan 0.000 0.540 91 R N -0.067 120.384 120.500 -0.083 0.000 2.062 91 R HA 0.078 4.418 4.340 -0.000 0.000 0.218 91 R C 2.167 178.446 176.300 -0.035 0.000 1.161 91 R CA 1.395 57.455 56.100 -0.067 0.000 0.994 91 R CB -0.190 30.060 30.300 -0.084 0.000 0.888 91 R HN 0.360 nan 8.270 nan 0.000 0.442 92 E N 1.117 121.299 120.200 -0.030 0.000 2.048 92 E HA -0.238 4.112 4.350 -0.000 0.000 0.202 92 E C 2.011 178.607 176.600 -0.007 0.000 1.021 92 E CA 1.679 58.070 56.400 -0.015 0.000 0.825 92 E CB -0.179 29.515 29.700 -0.010 0.000 0.756 92 E HN 0.210 nan 8.360 nan 0.000 0.454 93 Q N -0.245 119.554 119.800 -0.002 0.000 2.118 93 Q HA -0.272 4.068 4.340 -0.000 0.000 0.211 93 Q C 2.097 178.099 176.000 0.003 0.000 0.998 93 Q CA 1.942 57.750 55.803 0.009 0.000 0.872 93 Q CB -0.858 27.893 28.738 0.022 0.000 0.925 93 Q HN 0.385 nan 8.270 nan 0.000 0.414 94 A N 0.631 123.450 122.820 -0.003 0.000 1.851 94 A HA -0.206 4.114 4.320 -0.000 0.000 0.216 94 A C 2.223 179.805 177.584 -0.003 0.000 1.195 94 A CA 1.697 53.732 52.037 -0.003 0.000 0.622 94 A CB -0.881 18.120 19.000 0.003 0.000 0.831 94 A HN 0.393 nan 8.150 nan 0.000 0.444 95 I N -0.901 119.666 120.570 -0.004 0.000 2.118 95 I HA -0.351 3.819 4.170 -0.000 0.000 0.241 95 I C 2.846 178.960 176.117 -0.005 0.000 1.070 95 I CA 1.994 63.291 61.300 -0.006 0.000 1.327 95 I CB -0.446 37.549 38.000 -0.008 0.000 1.034 95 I HN 0.318 nan 8.210 nan 0.000 0.405 96 R N 0.782 121.281 120.500 -0.002 0.000 2.073 96 R HA -0.138 4.202 4.340 -0.000 0.000 0.234 96 R C 2.516 178.816 176.300 0.000 0.000 1.134 96 R CA 1.555 57.656 56.100 0.001 0.000 0.952 96 R CB -0.654 29.650 30.300 0.006 0.000 0.850 96 R HN 0.393 nan 8.270 nan 0.000 0.433 97 A N 1.401 124.221 122.820 -0.001 0.000 1.892 97 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 97 A C 2.194 179.772 177.584 -0.009 0.000 1.188 97 A CA 1.430 53.463 52.037 -0.006 0.000 0.631 97 A CB -0.737 18.252 19.000 -0.017 0.000 0.822 97 A HN 0.194 nan 8.150 nan 0.000 0.447 98 L N -1.080 120.137 121.223 -0.009 0.000 1.970 98 L HA -0.289 4.051 4.340 -0.000 0.000 0.212 98 L C 2.912 179.777 176.870 -0.008 0.000 1.071 98 L CA 1.933 56.767 54.840 -0.010 0.000 0.751 98 L CB -0.974 41.080 42.059 -0.009 0.000 0.889 98 L HN 0.516 nan 8.230 nan 0.000 0.432 99 Q N -0.555 119.241 119.800 -0.007 0.000 2.250 99 Q HA -0.332 4.008 4.340 -0.000 0.000 0.215 99 Q C 2.105 178.102 176.000 -0.004 0.000 1.002 99 Q CA 2.204 58.004 55.803 -0.006 0.000 0.910 99 Q CB -0.327 28.408 28.738 -0.004 0.000 0.939 99 Q HN 0.645 nan 8.270 nan 0.000 0.416 100 A N 0.489 123.308 122.820 -0.003 0.000 1.864 100 A HA -0.124 4.196 4.320 -0.000 0.000 0.213 100 A C 1.991 179.572 177.584 -0.004 0.000 1.266 100 A CA 1.620 53.656 52.037 -0.002 0.000 0.612 100 A CB -0.890 18.111 19.000 0.001 0.000 0.940 100 A HN 0.501 nan 8.150 nan 0.000 0.463 101 S N -0.863 114.833 115.700 -0.007 0.000 2.443 101 S HA -0.224 4.246 4.470 -0.000 0.000 0.501 101 S C 1.596 176.191 174.600 -0.007 0.000 1.004 101 S CA 2.785 60.979 58.200 -0.010 0.000 3.025 101 S CB -1.694 61.498 63.200 -0.012 0.000 2.164 101 S HN 2.421 nan 8.310 nan 0.000 0.526 102 G N 0.333 109.130 108.800 -0.005 0.000 3.584 102 G HA2 0.327 4.287 3.960 -0.000 0.000 0.223 102 G HA3 0.327 4.287 3.960 -0.000 0.000 0.223 102 G C -0.566 174.333 174.900 -0.001 0.000 0.932 102 G CA -0.113 44.986 45.100 -0.002 0.000 1.111 102 G HN 0.782 nan 8.290 nan 0.000 0.689 103 L N 0.898 122.119 121.223 -0.003 0.000 2.386 103 L HA 0.550 4.891 4.340 -0.000 0.000 0.271 103 L C 0.248 177.115 176.870 -0.004 0.000 0.993 103 L CA -0.879 53.960 54.840 -0.002 0.000 0.819 103 L CB 2.398 44.454 42.059 -0.004 0.000 1.294 103 L HN 0.206 nan 8.230 nan 0.000 0.414 104 Q N 2.096 121.894 119.800 -0.003 0.000 2.293 104 Q HA 0.240 4.580 4.340 -0.000 0.000 0.263 104 Q C -1.030 174.965 176.000 -0.008 0.000 1.002 104 Q CA -0.455 55.346 55.803 -0.005 0.000 0.910 104 Q CB 1.349 30.086 28.738 -0.003 0.000 1.185 104 Q HN 0.465 nan 8.270 nan 0.000 0.401 105 V N 6.940 126.848 119.914 -0.010 0.000 2.313 105 V HA 0.009 4.129 4.120 -0.000 0.000 0.252 105 V C 1.036 177.120 176.094 -0.016 0.000 1.112 105 V CA -0.262 62.029 62.300 -0.015 0.000 0.984 105 V CB 0.500 32.313 31.823 -0.015 0.000 1.157 105 V HN 0.796 nan 8.190 nan 0.000 0.493 106 K N 2.704 123.093 120.400 -0.018 0.000 2.009 106 K HA -0.071 4.249 4.320 -0.000 0.000 0.210 106 K C 0.940 177.528 176.600 -0.020 0.000 1.049 106 K CA 1.463 57.739 56.287 -0.017 0.000 0.929 106 K CB -0.010 32.480 32.500 -0.018 0.000 0.714 106 K HN 0.829 nan 8.250 nan 0.000 0.440 107 S N -1.323 114.360 115.700 -0.028 0.000 2.567 107 S HA 0.591 5.061 4.470 -0.000 0.000 0.270 107 S C -0.647 173.930 174.600 -0.039 0.000 1.152 107 S CA -1.123 57.059 58.200 -0.029 0.000 0.835 107 S CB 1.294 64.477 63.200 -0.028 0.000 1.115 107 S HN 0.024 nan 8.310 nan 0.000 0.459 108 I N 0.943 121.492 120.570 -0.034 0.000 2.693 108 I HA 0.848 5.018 4.170 -0.000 0.000 0.303 108 I C -1.026 175.069 176.117 -0.036 0.000 1.025 108 I CA -1.238 60.039 61.300 -0.038 0.000 1.086 108 I CB 2.149 40.133 38.000 -0.027 0.000 1.268 108 I HN 0.558 nan 8.210 nan 0.000 0.440 109 V N 2.723 122.612 119.914 -0.041 0.000 2.852 109 V HA 0.163 4.283 4.120 -0.000 0.000 0.300 109 V C -1.243 174.839 176.094 -0.020 0.000 1.205 109 V CA -0.675 61.607 62.300 -0.030 0.000 0.940 109 V CB 2.352 34.152 31.823 -0.038 0.000 1.047 109 V HN 0.737 nan 8.190 nan 0.000 0.429 110 D N 2.904 123.301 120.400 -0.005 0.000 2.365 110 D HA 0.189 4.829 4.640 -0.000 0.000 0.237 110 D C 0.042 176.353 176.300 0.019 0.000 1.190 110 D CA 0.256 54.260 54.000 0.008 0.000 0.867 110 D CB 1.530 42.337 40.800 0.011 0.000 1.050 110 D HN 0.728 nan 8.370 nan 0.000 0.491 111 D N 2.221 122.640 120.400 0.032 0.000 2.440 111 D HA 0.043 4.683 4.640 -0.000 0.000 0.216 111 D C -0.343 175.993 176.300 0.060 0.000 1.150 111 D CA -0.213 53.816 54.000 0.048 0.000 0.832 111 D CB 0.374 41.212 40.800 0.063 0.000 0.992 111 D HN 0.194 nan 8.370 nan 0.000 0.502 112 T N 3.395 117.981 114.554 0.052 0.000 2.819 112 T HA 0.037 4.387 4.350 -0.000 0.000 0.282 112 T C -2.126 172.607 174.700 0.054 0.000 1.013 112 T CA -0.493 61.639 62.100 0.053 0.000 1.159 112 T CB 0.684 69.576 68.868 0.040 0.000 1.007 112 T HN 0.224 nan 8.240 nan 0.000 0.514 113 P HA 0.451 nan 4.420 nan 0.000 0.279 113 P C -0.930 176.399 177.300 0.048 0.000 1.239 113 P CA -0.463 62.663 63.100 0.043 0.000 0.789 113 P CB 1.189 32.907 31.700 0.031 0.000 0.933 114 V N 4.204 124.155 119.914 0.061 0.000 2.841 114 V HA 0.540 4.660 4.120 -0.000 0.000 0.310 114 V C -2.637 173.523 176.094 0.111 0.000 1.090 114 V CA -1.985 60.368 62.300 0.088 0.000 0.930 114 V CB 1.976 33.869 31.823 0.116 0.000 1.014 114 V HN 0.501 nan 8.190 nan 0.000 0.425 115 P HA 0.571 nan 4.420 nan 0.000 0.282 115 P C -1.061 176.410 177.300 0.286 0.000 1.259 115 P CA -0.395 62.765 63.100 0.100 0.000 0.826 115 P CB 0.497 32.225 31.700 0.045 0.000 1.064 116 H N 1.079 120.151 119.070 0.003 0.000 2.655 116 H HA 0.244 4.800 4.556 -0.000 0.000 0.309 116 H C -0.426 174.904 175.328 0.004 0.000 1.180 116 H CA -0.565 55.486 56.048 0.005 0.000 1.087 116 H CB -1.292 28.473 29.762 0.004 0.000 1.494 116 H HN 0.310 nan 8.280 nan 0.000 0.515 117 N N 0.236 119.008 118.700 0.119 0.000 2.413 117 N HA -0.116 4.624 4.740 -0.000 0.000 0.282 117 N C 0.790 176.327 175.510 0.046 0.000 1.368 117 N CA 0.837 53.925 53.050 0.064 0.000 0.627 117 N CB -0.764 37.753 38.487 0.050 0.000 0.899 117 N HN 0.673 nan 8.380 nan 0.000 0.517 118 G N -0.272 108.545 108.800 0.028 0.000 2.639 118 G HA2 0.202 4.162 3.960 -0.000 0.000 0.201 118 G HA3 0.202 4.162 3.960 -0.000 0.000 0.201 118 G C 0.156 175.058 174.900 0.004 0.000 1.260 118 G CA 0.435 45.542 45.100 0.011 0.000 0.749 118 G HN 0.567 nan 8.290 nan 0.000 0.611 119 C N 1.498 120.797 119.300 -0.003 0.000 2.329 119 C HA 0.665 5.125 4.460 -0.000 0.000 0.329 119 C C 0.655 175.643 174.990 -0.002 0.000 1.275 119 C CA -1.100 57.913 59.018 -0.007 0.000 1.726 119 C CB 0.723 28.451 27.740 -0.019 0.000 2.291 119 C HN 0.582 nan 8.230 nan 0.000 0.514 120 R N 4.766 125.269 120.500 0.004 0.000 2.480 120 R HA 0.143 4.483 4.340 -0.000 0.000 0.303 120 R C -1.863 174.443 176.300 0.011 0.000 0.985 120 R CA -0.241 55.867 56.100 0.013 0.000 1.051 120 R CB 0.261 30.570 30.300 0.015 0.000 0.935 120 R HN 0.578 nan 8.270 nan 0.000 0.410 121 P HA 0.089 nan 4.420 nan 0.000 0.274 121 P C -1.051 176.287 177.300 0.065 0.000 1.246 121 P CA -0.359 62.752 63.100 0.017 0.000 0.795 121 P CB 0.717 32.444 31.700 0.045 0.000 1.006 122 K N 0.660 121.109 120.400 0.081 0.000 2.380 122 K HA -0.029 4.291 4.320 -0.000 0.000 0.267 122 K C 1.508 178.210 176.600 0.170 0.000 0.990 122 K CA -0.231 56.129 56.287 0.121 0.000 0.946 122 K CB 0.350 32.940 32.500 0.149 0.000 0.937 122 K HN 0.373 nan 8.250 nan 0.000 0.491 123 K N 2.232 122.694 120.400 0.104 0.000 2.066 123 K HA -0.353 3.967 4.320 -0.000 0.000 0.221 123 K C 1.700 178.348 176.600 0.080 0.000 1.056 123 K CA 1.913 58.242 56.287 0.071 0.000 0.950 123 K CB -0.014 32.510 32.500 0.041 0.000 0.726 123 K HN 0.414 nan 8.250 nan 0.000 0.456 124 K N -0.539 119.917 120.400 0.092 0.000 2.169 124 K HA -0.221 4.099 4.320 -0.000 0.000 0.213 124 K C 1.661 178.130 176.600 -0.219 0.000 1.050 124 K CA 2.190 58.458 56.287 -0.032 0.000 0.935 124 K CB -0.308 32.270 32.500 0.130 0.000 0.722 124 K HN 0.305 nan 8.250 nan 0.000 0.468 125 F N -0.445 119.498 119.950 -0.011 0.000 2.682 125 F HA 0.226 4.753 4.527 -0.000 0.000 0.308 125 F C 1.837 177.632 175.800 -0.008 0.000 1.093 125 F CA -0.406 57.587 58.000 -0.012 0.000 1.244 125 F CB 0.165 39.162 39.000 -0.005 0.000 1.052 125 F HN -0.115 nan 8.300 nan 0.000 0.573 126 R N 0.275 120.857 120.500 0.137 0.000 1.583 126 R HA 0.067 4.407 4.340 -0.000 0.000 0.125 126 R C 0.346 176.671 176.300 0.041 0.000 0.977 126 R CA -0.251 55.898 56.100 0.081 0.000 1.738 126 R CB -0.437 29.899 30.300 0.059 0.000 0.679 126 R HN -0.269 nan 8.270 nan 0.000 0.652 127 K N 1.275 121.687 120.400 0.020 0.000 4.989 127 K HA -0.257 4.063 4.320 -0.000 0.000 0.313 127 K C -0.403 176.200 176.600 0.004 0.000 0.687 127 K CA 0.999 57.288 56.287 0.004 0.000 0.840 127 K CB -0.691 31.802 32.500 -0.012 0.000 2.050 127 K HN 0.656 nan 8.250 nan 0.000 0.358 128 A N 0.844 123.670 122.820 0.010 0.000 1.775 128 A HA 0.463 4.783 4.320 -0.000 0.000 0.152 128 A C 0.022 177.612 177.584 0.010 0.000 1.560 128 A CA 0.920 52.963 52.037 0.010 0.000 2.842 128 A CB -0.292 18.719 19.000 0.018 0.000 3.010 128 A HN 1.388 nan 8.150 nan 0.000 1.290 129 S N 0.000 115.708 115.700 0.014 0.000 2.498 129 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 129 S CA 0.000 58.207 58.200 0.012 0.000 1.107 129 S CB 0.000 63.207 63.200 0.011 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517