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 3i8h_1_N 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 0.000 176.613 176.600 0.021 0.000 0.988 11 K CA 0.000 56.295 56.287 0.013 0.000 0.838 11 K CB 0.000 32.519 32.500 0.032 0.000 1.064 12 R N 1.007 121.527 120.500 0.033 0.000 2.753 12 R HA 0.227 4.567 4.340 0.000 0.000 0.272 12 R C -2.059 174.284 176.300 0.071 0.000 1.034 12 R CA -0.429 55.698 56.100 0.045 0.000 0.869 12 R CB 1.646 31.981 30.300 0.058 0.000 1.264 12 R HN -0.081 nan 8.270 nan 0.000 0.481 13 Q N 1.052 120.887 119.800 0.058 0.000 2.284 13 Q HA 0.529 4.869 4.340 0.000 0.000 0.269 13 Q C -1.607 174.430 176.000 0.061 0.000 1.026 13 Q CA -0.796 55.051 55.803 0.074 0.000 0.831 13 Q CB 2.885 31.641 28.738 0.031 0.000 1.322 13 Q HN 0.498 nan 8.270 nan 0.000 0.419 14 V N -1.514 118.443 119.914 0.070 0.000 3.012 14 V HA 0.951 5.071 4.120 0.000 0.000 0.307 14 V C 0.046 176.168 176.094 0.046 0.000 1.166 14 V CA -0.310 62.020 62.300 0.049 0.000 0.974 14 V CB 1.667 33.517 31.823 0.044 0.000 1.040 14 V HN 0.798 nan 8.190 nan 0.000 0.428 15 A N 1.951 124.791 122.820 0.034 0.000 1.874 15 A HA 0.234 4.554 4.320 0.000 0.000 0.214 15 A C 1.515 179.114 177.584 0.025 0.000 1.189 15 A CA 1.467 53.521 52.037 0.029 0.000 0.615 15 A CB -0.397 18.616 19.000 0.021 0.000 0.830 15 A HN 1.222 nan 8.150 nan 0.000 0.443 16 S N -1.140 114.574 115.700 0.023 0.000 2.562 16 S HA 0.557 5.027 4.470 0.000 0.000 0.275 16 S C 0.252 174.866 174.600 0.024 0.000 1.281 16 S CA 0.076 58.288 58.200 0.020 0.000 1.045 16 S CB 0.905 64.115 63.200 0.016 0.000 0.962 16 S HN 0.861 nan 8.310 nan 0.000 0.503 17 G N 2.681 111.494 108.800 0.022 0.000 2.846 17 G HA2 0.685 4.645 3.960 0.000 0.000 0.299 17 G HA3 0.685 4.645 3.960 0.000 0.000 0.299 17 G C -1.418 173.499 174.900 0.028 0.000 1.242 17 G CA -0.765 44.352 45.100 0.029 0.000 0.800 17 G HN 0.788 nan 8.290 nan 0.000 0.538 18 R N -1.329 119.198 120.500 0.044 0.000 2.604 18 R HA 0.646 4.986 4.340 0.000 0.000 0.270 18 R C -1.580 174.764 176.300 0.073 0.000 1.052 18 R CA -0.318 55.806 56.100 0.040 0.000 0.902 18 R CB 1.956 32.309 30.300 0.088 0.000 1.233 18 R HN 1.079 nan 8.270 nan 0.000 0.455 19 A N 3.081 125.903 122.820 0.003 0.000 2.356 19 A HA 0.645 4.965 4.320 0.000 0.000 0.310 19 A C -1.874 175.702 177.584 -0.014 0.000 1.075 19 A CA -0.451 51.620 52.037 0.057 0.000 0.746 19 A CB 0.922 19.934 19.000 0.021 0.000 1.221 19 A HN 0.579 nan 8.150 nan 0.000 0.443 20 Y N 1.171 121.483 120.300 0.020 0.000 2.377 20 Y HA 0.623 5.173 4.550 0.000 0.000 0.339 20 Y C -0.333 175.594 175.900 0.044 0.000 1.011 20 Y CA -0.610 57.507 58.100 0.027 0.000 1.093 20 Y CB 1.884 40.356 38.460 0.020 0.000 1.201 20 Y HN 0.493 nan 8.280 nan 0.000 0.455 21 I N 2.953 123.620 120.570 0.162 0.000 2.410 21 I HA 0.185 4.355 4.170 0.000 0.000 0.286 21 I C -0.779 175.433 176.117 0.159 0.000 1.009 21 I CA -0.708 60.671 61.300 0.132 0.000 1.111 21 I CB 1.104 39.139 38.000 0.058 0.000 1.262 21 I HN 0.515 nan 8.210 nan 0.000 0.443 22 H N 5.948 125.053 119.070 0.059 0.000 2.685 22 H HA 0.752 5.308 4.556 0.000 0.000 0.286 22 H C -0.501 174.830 175.328 0.005 0.000 1.102 22 H CA -0.537 55.526 56.048 0.024 0.000 1.254 22 H CB 0.753 30.521 29.762 0.010 0.000 1.397 22 H HN 0.686 nan 8.280 nan 0.000 0.473 23 A N 4.383 127.087 122.820 -0.194 0.000 2.260 23 A HA 0.499 4.819 4.320 0.000 0.000 0.312 23 A C -0.220 177.180 177.584 -0.308 0.000 1.321 23 A CA -0.358 51.580 52.037 -0.165 0.000 0.928 23 A CB 0.360 19.308 19.000 -0.087 0.000 1.158 23 A HN 0.617 nan 8.150 nan 0.000 0.542 24 S N 1.708 117.262 115.700 -0.242 0.000 2.600 24 S HA 0.542 5.012 4.470 0.000 0.000 0.300 24 S C 0.560 175.101 174.600 -0.098 0.000 1.087 24 S CA -0.569 57.453 58.200 -0.297 0.000 0.965 24 S CB 0.625 63.692 63.200 -0.223 0.000 1.089 24 S HN 0.562 nan 8.310 nan 0.000 0.496 25 Y N 1.639 121.947 120.300 0.013 0.000 2.403 25 Y HA -0.072 4.478 4.550 -0.000 0.000 0.291 25 Y C 2.555 178.483 175.900 0.046 0.000 1.143 25 Y CA 0.640 58.763 58.100 0.039 0.000 1.257 25 Y CB -0.024 38.474 38.460 0.064 0.000 0.984 25 Y HN 0.555 nan 8.280 nan 0.000 0.550 26 N N -0.011 118.794 118.700 0.175 0.000 2.402 26 N HA -0.028 4.712 4.740 0.000 0.000 0.174 26 N C -0.253 175.320 175.510 0.105 0.000 1.027 26 N CA 0.584 53.715 53.050 0.134 0.000 0.891 26 N CB 0.215 38.776 38.487 0.124 0.000 1.016 26 N HN 0.310 nan 8.380 nan 0.000 0.439 27 N N -1.987 116.764 118.700 0.085 0.000 3.348 27 N HA 0.185 4.925 4.740 0.000 0.000 0.233 27 N C -2.112 173.444 175.510 0.076 0.000 1.440 27 N CA -0.297 52.809 53.050 0.093 0.000 0.887 27 N CB 0.961 39.512 38.487 0.106 0.000 1.410 27 N HN -0.271 nan 8.380 nan 0.000 0.502 28 T N 1.519 116.126 114.554 0.088 0.000 2.840 28 T HA 0.582 4.932 4.350 0.000 0.000 0.287 28 T C -0.880 173.891 174.700 0.118 0.000 0.991 28 T CA -0.408 61.742 62.100 0.083 0.000 0.964 28 T CB 0.293 69.197 68.868 0.059 0.000 0.954 28 T HN 0.459 nan 8.240 nan 0.000 0.438 29 I N 4.135 124.802 120.570 0.161 0.000 2.468 29 I HA 0.638 4.808 4.170 0.000 0.000 0.285 29 I C -0.937 175.297 176.117 0.195 0.000 1.039 29 I CA -1.152 60.266 61.300 0.196 0.000 1.074 29 I CB 1.049 39.164 38.000 0.192 0.000 1.228 29 I HN 0.452 nan 8.210 nan 0.000 0.436 30 V N 3.355 123.379 119.914 0.183 0.000 2.370 30 V HA 0.607 4.727 4.120 0.000 0.000 0.283 30 V C -0.125 176.091 176.094 0.203 0.000 1.023 30 V CA -0.230 62.169 62.300 0.166 0.000 0.857 30 V CB 1.092 32.977 31.823 0.103 0.000 0.985 30 V HN 0.799 nan 8.190 nan 0.000 0.443 31 T N 5.930 120.605 114.554 0.202 0.000 2.823 31 T HA 0.723 5.073 4.350 0.000 0.000 0.279 31 T C -0.595 174.211 174.700 0.177 0.000 0.998 31 T CA -0.522 61.695 62.100 0.195 0.000 0.994 31 T CB 0.802 69.716 68.868 0.076 0.000 0.960 31 T HN 0.677 nan 8.240 nan 0.000 0.448 32 I N 5.130 125.776 120.570 0.126 0.000 2.355 32 I HA 0.358 4.528 4.170 0.000 0.000 0.288 32 I C 0.822 176.978 176.117 0.066 0.000 0.999 32 I CA -0.752 60.608 61.300 0.100 0.000 1.163 32 I CB 1.864 39.886 38.000 0.035 0.000 1.316 32 I HN 0.736 nan 8.210 nan 0.000 0.454 33 T N 0.974 115.592 114.554 0.108 0.000 2.919 33 T HA 0.457 4.807 4.350 0.000 0.000 0.282 33 T C -0.306 174.433 174.700 0.065 0.000 1.020 33 T CA -0.859 61.279 62.100 0.064 0.000 0.994 33 T CB 2.018 70.922 68.868 0.061 0.000 1.180 33 T HN 0.562 nan 8.240 nan 0.000 0.566 34 D N -0.153 120.274 120.400 0.046 0.000 2.507 34 D HA 0.294 4.934 4.640 0.000 0.000 0.280 34 D C -1.941 174.390 176.300 0.052 0.000 1.219 34 D CA -1.896 52.130 54.000 0.043 0.000 1.085 34 D CB -0.214 40.606 40.800 0.035 0.000 1.134 34 D HN 0.232 nan 8.370 nan 0.000 0.583 35 P HA -0.019 nan 4.420 nan 0.000 0.225 35 P C 0.152 177.475 177.300 0.039 0.000 1.148 35 P CA 1.044 64.167 63.100 0.038 0.000 0.779 35 P CB 0.154 31.870 31.700 0.028 0.000 0.780 36 D N -2.306 118.114 120.400 0.035 0.000 2.346 36 D HA 0.147 4.787 4.640 0.000 0.000 0.206 36 D C 1.655 177.974 176.300 0.031 0.000 1.001 36 D CA 1.019 55.035 54.000 0.027 0.000 0.871 36 D CB -0.173 40.637 40.800 0.016 0.000 0.943 36 D HN 0.122 nan 8.370 nan 0.000 0.518 37 G N 0.457 109.283 108.800 0.043 0.000 2.184 37 G HA2 -0.222 3.738 3.960 0.000 0.000 0.206 37 G HA3 -0.222 3.738 3.960 0.000 0.000 0.206 37 G C 0.044 174.932 174.900 -0.021 0.000 0.995 37 G CA -0.558 44.565 45.100 0.038 0.000 0.651 37 G HN 0.151 nan 8.290 nan 0.000 0.511 38 N N 2.286 120.982 118.700 -0.007 0.000 2.420 38 N HA 0.351 5.091 4.740 0.000 0.000 0.262 38 N C -2.662 172.838 175.510 -0.018 0.000 1.144 38 N CA -0.866 52.172 53.050 -0.021 0.000 0.952 38 N CB 1.145 39.628 38.487 -0.007 0.000 1.081 38 N HN 0.096 nan 8.380 nan 0.000 0.480 39 P HA -0.029 nan 4.420 nan 0.000 0.261 39 P C 0.550 177.835 177.300 -0.024 0.000 1.173 39 P CA 0.111 63.195 63.100 -0.027 0.000 0.760 39 P CB 0.681 32.358 31.700 -0.037 0.000 0.783 40 I N 0.916 121.454 120.570 -0.053 0.000 3.300 40 I HA 0.169 4.339 4.170 0.000 0.000 0.279 40 I C 0.741 176.690 176.117 -0.280 0.000 1.172 40 I CA 1.259 62.464 61.300 -0.158 0.000 1.431 40 I CB -0.594 37.307 38.000 -0.165 0.000 1.240 40 I HN 0.259 nan 8.210 nan 0.000 0.453 41 T N 1.967 116.428 114.554 -0.153 0.000 3.003 41 T HA 0.360 4.710 4.350 0.000 0.000 0.354 41 T C -1.866 172.851 174.700 0.028 0.000 1.651 41 T CA -0.651 61.372 62.100 -0.129 0.000 1.103 41 T CB 2.054 70.727 68.868 -0.326 0.000 1.450 41 T HN 0.282 nan 8.240 nan 0.000 0.484 42 W N 0.993 122.232 121.300 -0.101 0.000 3.017 42 W HA 0.893 5.553 4.660 -0.000 0.000 0.341 42 W C -1.071 175.414 176.519 -0.057 0.000 1.180 42 W CA -1.116 56.188 57.345 -0.067 0.000 1.097 42 W CB 1.087 30.508 29.460 -0.065 0.000 1.468 42 W HN 0.766 nan 8.180 nan 0.000 0.584 43 S N 0.456 116.150 115.700 -0.011 0.000 2.595 43 S HA 0.663 5.133 4.470 0.000 0.000 0.270 43 S C -1.164 173.508 174.600 0.121 0.000 1.145 43 S CA -0.009 58.028 58.200 -0.273 0.000 0.825 43 S CB 1.119 64.165 63.200 -0.257 0.000 1.107 43 S HN 1.071 nan 8.310 nan 0.000 0.461 44 S N 0.512 116.246 115.700 0.057 0.000 2.643 44 S HA 0.608 5.077 4.470 0.000 0.000 0.270 44 S C 1.019 175.638 174.600 0.032 0.000 1.166 44 S CA -0.192 58.091 58.200 0.139 0.000 0.815 44 S CB 0.573 63.957 63.200 0.307 0.000 1.139 44 S HN 1.380 nan 8.310 nan 0.000 0.472 45 G N -0.020 108.806 108.800 0.043 0.000 2.501 45 G HA2 0.134 4.094 3.960 0.000 0.000 0.220 45 G HA3 0.134 4.094 3.960 0.000 0.000 0.220 45 G C 1.055 175.962 174.900 0.011 0.000 1.114 45 G CA 0.911 46.009 45.100 -0.003 0.000 0.757 45 G HN 1.170 nan 8.290 nan 0.000 0.559 46 G N 0.357 109.197 108.800 0.067 0.000 2.408 46 G HA2 -0.054 3.906 3.960 0.000 0.000 0.213 46 G HA3 -0.054 3.906 3.960 0.000 0.000 0.213 46 G C 1.707 176.619 174.900 0.020 0.000 1.177 46 G CA 0.979 46.128 45.100 0.081 0.000 0.802 46 G HN 0.276 nan 8.290 nan 0.000 0.533 47 V N 2.003 121.903 119.914 -0.023 0.000 2.469 47 V HA -0.155 3.965 4.120 0.000 0.000 0.251 47 V C 2.772 178.783 176.094 -0.139 0.000 1.064 47 V CA 0.852 63.080 62.300 -0.121 0.000 1.066 47 V CB -0.445 31.196 31.823 -0.303 0.000 0.667 47 V HN 0.242 nan 8.190 nan 0.000 0.461 48 I N 0.609 121.077 120.570 -0.171 0.000 2.248 48 I HA -0.175 3.995 4.170 0.000 0.000 0.248 48 I C 1.958 177.933 176.117 -0.236 0.000 1.107 48 I CA 2.143 63.292 61.300 -0.251 0.000 1.373 48 I CB -1.323 36.446 38.000 -0.385 0.000 1.055 48 I HN 0.585 nan 8.210 nan 0.000 0.418 49 G N -2.033 106.677 108.800 -0.150 0.000 2.559 49 G HA2 -0.142 3.818 3.960 0.000 0.000 0.202 49 G HA3 -0.142 3.818 3.960 0.000 0.000 0.202 49 G C 0.227 175.232 174.900 0.175 0.000 0.992 49 G CA -0.553 44.531 45.100 -0.026 0.000 0.764 49 G HN 0.309 nan 8.290 nan 0.000 0.525 50 Y N 0.947 121.247 120.300 0.000 0.000 2.432 50 Y HA 0.607 5.157 4.550 -0.000 0.000 0.322 50 Y C 0.674 176.589 175.900 0.025 0.000 1.246 50 Y CA -0.613 57.497 58.100 0.016 0.000 1.268 50 Y CB 1.482 39.952 38.460 0.017 0.000 1.276 50 Y HN 0.143 nan 8.280 nan 0.000 0.499 51 K N 0.875 121.389 120.400 0.190 0.000 2.581 51 K HA 0.685 5.005 4.320 0.000 0.000 0.249 51 K C -0.463 176.182 176.600 0.074 0.000 0.966 51 K CA -0.366 55.989 56.287 0.113 0.000 0.811 51 K CB 1.957 34.506 32.500 0.082 0.000 1.223 51 K HN 0.851 nan 8.250 nan 0.000 0.438 52 G N 1.792 110.636 108.800 0.074 0.000 2.445 52 G HA2 -0.311 3.649 3.960 0.000 0.000 0.212 52 G HA3 -0.311 3.649 3.960 0.000 0.000 0.212 52 G C 0.667 175.602 174.900 0.057 0.000 1.217 52 G CA 0.064 45.195 45.100 0.053 0.000 1.002 52 G HN 1.032 nan 8.290 nan 0.000 0.574 53 S N 0.125 115.847 115.700 0.036 0.000 2.382 53 S HA -0.083 4.387 4.470 0.000 0.000 0.228 53 S C 2.021 176.647 174.600 0.044 0.000 1.027 53 S CA 1.739 59.963 58.200 0.040 0.000 0.991 53 S CB -0.280 62.933 63.200 0.022 0.000 0.823 53 S HN 0.733 nan 8.310 nan 0.000 0.469 54 R N 1.484 121.988 120.500 0.007 0.000 2.293 54 R HA 0.079 4.419 4.340 0.000 0.000 0.219 54 R C 1.937 178.325 176.300 0.147 0.000 1.091 54 R CA 0.971 57.062 56.100 -0.016 0.000 1.004 54 R CB -0.214 29.927 30.300 -0.265 0.000 0.865 54 R HN 0.540 nan 8.270 nan 0.000 0.469 55 K N -0.580 119.922 120.400 0.170 0.000 2.366 55 K HA 0.001 4.321 4.320 0.000 0.000 0.198 55 K C 1.962 178.655 176.600 0.155 0.000 1.044 55 K CA 0.918 57.331 56.287 0.210 0.000 0.973 55 K CB 0.188 32.786 32.500 0.164 0.000 0.767 55 K HN 0.233 nan 8.250 nan 0.000 0.475 56 G N 1.126 110.004 108.800 0.130 0.000 2.430 56 G HA2 -0.115 3.845 3.960 0.000 0.000 0.216 56 G HA3 -0.115 3.845 3.960 0.000 0.000 0.216 56 G C 0.616 175.588 174.900 0.120 0.000 1.146 56 G CA 0.122 45.291 45.100 0.116 0.000 0.793 56 G HN 0.157 nan 8.290 nan 0.000 0.537 57 T N 2.729 117.364 114.554 0.135 0.000 2.902 57 T HA 0.042 4.392 4.350 0.000 0.000 0.317 57 T C -0.666 174.127 174.700 0.154 0.000 1.064 57 T CA 0.085 62.275 62.100 0.149 0.000 1.130 57 T CB 1.553 70.538 68.868 0.195 0.000 1.073 57 T HN 0.106 nan 8.240 nan 0.000 0.524 58 P HA -0.153 nan 4.420 nan 0.000 0.215 58 P C 1.354 178.761 177.300 0.179 0.000 1.157 58 P CA 1.124 64.304 63.100 0.135 0.000 0.859 58 P CB -0.139 31.630 31.700 0.116 0.000 0.786 59 Y N 1.879 122.230 120.300 0.086 0.000 2.102 59 Y HA -0.247 4.303 4.550 0.000 0.000 0.280 59 Y C 2.546 178.490 175.900 0.073 0.000 1.178 59 Y CA 1.453 59.604 58.100 0.085 0.000 1.146 59 Y CB -1.451 37.082 38.460 0.122 0.000 0.968 59 Y HN -0.046 nan 8.280 nan 0.000 0.504 60 A N 0.765 123.618 122.820 0.055 0.000 1.873 60 A HA -0.178 4.142 4.320 0.000 0.000 0.218 60 A C 2.468 179.970 177.584 -0.137 0.000 1.193 60 A CA 2.525 54.490 52.037 -0.121 0.000 0.629 60 A CB -1.683 17.412 19.000 0.158 0.000 0.826 60 A HN 0.691 nan 8.150 nan 0.000 0.447 61 A N -1.167 121.645 122.820 -0.012 0.000 2.186 61 A HA -0.153 4.167 4.320 0.000 0.000 0.219 61 A C 2.044 179.609 177.584 -0.032 0.000 1.159 61 A CA 1.729 53.764 52.037 -0.005 0.000 0.680 61 A CB -0.458 18.565 19.000 0.038 0.000 0.787 61 A HN 0.762 nan 8.150 nan 0.000 0.467 62 Q N -0.360 119.400 119.800 -0.066 0.000 2.019 62 Q HA 0.012 4.352 4.340 0.000 0.000 0.195 62 Q C 1.901 177.815 176.000 -0.142 0.000 0.981 62 Q CA 0.750 56.519 55.803 -0.056 0.000 0.832 62 Q CB -0.256 28.501 28.738 0.032 0.000 0.902 62 Q HN 0.561 nan 8.270 nan 0.000 0.461 63 L N 1.182 122.219 121.223 -0.310 0.000 2.103 63 L HA -0.303 4.037 4.340 0.000 0.000 0.215 63 L C 2.543 179.283 176.870 -0.218 0.000 1.080 63 L CA 1.347 55.996 54.840 -0.318 0.000 0.764 63 L CB -0.793 40.944 42.059 -0.537 0.000 0.890 63 L HN 0.374 nan 8.230 nan 0.000 0.435 64 A N 0.114 122.816 122.820 -0.196 0.000 1.821 64 A HA -0.138 4.182 4.320 0.000 0.000 0.215 64 A C 2.584 180.116 177.584 -0.087 0.000 1.214 64 A CA 1.712 53.670 52.037 -0.132 0.000 0.608 64 A CB -1.171 17.780 19.000 -0.082 0.000 0.862 64 A HN 0.356 nan 8.150 nan 0.000 0.448 65 A N -0.515 122.275 122.820 -0.050 0.000 1.985 65 A HA -0.224 4.096 4.320 0.000 0.000 0.223 65 A C 2.171 179.732 177.584 -0.038 0.000 1.189 65 A CA 2.036 54.058 52.037 -0.025 0.000 0.658 65 A CB -0.873 18.121 19.000 -0.010 0.000 0.820 65 A HN 0.524 nan 8.150 nan 0.000 0.464 66 L N -1.324 119.866 121.223 -0.056 0.000 1.938 66 L HA -0.188 4.152 4.340 0.000 0.000 0.212 66 L C 2.486 179.317 176.870 -0.065 0.000 1.085 66 L CA 1.826 56.635 54.840 -0.052 0.000 0.760 66 L CB -0.950 41.074 42.059 -0.057 0.000 0.888 66 L HN 0.497 nan 8.230 nan 0.000 0.433 67 D N -0.153 120.192 120.400 -0.092 0.000 2.200 67 D HA -0.274 4.366 4.640 0.000 0.000 0.192 67 D C 1.953 178.188 176.300 -0.109 0.000 1.008 67 D CA 1.795 55.731 54.000 -0.107 0.000 0.872 67 D CB 0.082 40.796 40.800 -0.145 0.000 0.923 67 D HN 0.369 nan 8.370 nan 0.000 0.447 68 A N 0.555 123.311 122.820 -0.106 0.000 1.842 68 A HA -0.043 4.277 4.320 0.000 0.000 0.217 68 A C 2.500 180.043 177.584 -0.069 0.000 1.206 68 A CA 3.084 55.064 52.037 -0.096 0.000 0.630 68 A CB -1.552 17.419 19.000 -0.048 0.000 0.839 68 A HN 0.398 nan 8.150 nan 0.000 0.447 69 A N -0.545 122.249 122.820 -0.042 0.000 1.851 69 A HA -0.229 4.091 4.320 0.000 0.000 0.216 69 A C 2.126 179.694 177.584 -0.027 0.000 1.195 69 A CA 2.433 54.454 52.037 -0.027 0.000 0.622 69 A CB -0.730 18.261 19.000 -0.015 0.000 0.831 69 A HN 0.605 nan 8.150 nan 0.000 0.444 70 K N -0.184 120.198 120.400 -0.031 0.000 2.066 70 K HA -0.314 4.006 4.320 0.000 0.000 0.221 70 K C 2.091 178.682 176.600 -0.014 0.000 1.056 70 K CA 2.422 58.695 56.287 -0.023 0.000 0.950 70 K CB -0.260 32.218 32.500 -0.036 0.000 0.726 70 K HN 0.518 nan 8.250 nan 0.000 0.456 71 K N -0.315 120.064 120.400 -0.035 0.000 1.985 71 K HA -0.146 4.174 4.320 0.000 0.000 0.210 71 K C 2.235 178.840 176.600 0.008 0.000 1.047 71 K CA 1.339 57.616 56.287 -0.018 0.000 0.932 71 K CB -0.336 32.115 32.500 -0.083 0.000 0.716 71 K HN 0.305 nan 8.250 nan 0.000 0.439 72 A N 1.730 124.520 122.820 -0.050 0.000 1.940 72 A HA -0.277 4.043 4.320 0.000 0.000 0.221 72 A C 2.172 179.781 177.584 0.042 0.000 1.190 72 A CA 2.238 54.246 52.037 -0.048 0.000 0.647 72 A CB -0.743 18.231 19.000 -0.043 0.000 0.821 72 A HN 0.276 nan 8.150 nan 0.000 0.457 73 M N -0.883 118.741 119.600 0.039 0.000 2.267 73 M HA -0.168 4.312 4.480 0.000 0.000 0.263 73 M C 2.455 178.805 176.300 0.084 0.000 1.063 73 M CA 1.304 56.635 55.300 0.051 0.000 1.090 73 M CB -0.556 32.060 32.600 0.028 0.000 1.392 73 M HN 0.527 nan 8.290 nan 0.000 0.422 74 A N -0.507 122.384 122.820 0.118 0.000 1.972 74 A HA -0.156 4.164 4.320 0.000 0.000 0.219 74 A C 1.379 179.067 177.584 0.173 0.000 1.169 74 A CA 1.268 53.385 52.037 0.134 0.000 0.635 74 A CB -0.794 18.297 19.000 0.153 0.000 0.810 74 A HN 0.493 nan 8.150 nan 0.000 0.446 75 Y N -0.025 120.271 120.300 -0.007 0.000 2.465 75 Y HA 0.357 4.907 4.550 0.000 0.000 0.311 75 Y C 1.507 177.407 175.900 0.000 0.000 1.204 75 Y CA -0.288 57.811 58.100 -0.002 0.000 1.272 75 Y CB -0.643 37.818 38.460 0.002 0.000 1.083 75 Y HN 0.428 nan 8.280 nan 0.000 0.508 76 G N 1.103 109.980 108.800 0.127 0.000 2.470 76 G HA2 -0.250 3.710 3.960 0.000 0.000 0.286 76 G HA3 -0.250 3.710 3.960 0.000 0.000 0.286 76 G C -0.412 174.532 174.900 0.073 0.000 1.115 76 G CA 0.139 45.283 45.100 0.073 0.000 1.122 76 G HN 0.225 nan 8.290 nan 0.000 0.522 77 M N -0.386 119.253 119.600 0.065 0.000 2.664 77 M HA 0.767 5.247 4.480 0.000 0.000 0.314 77 M C 0.777 177.095 176.300 0.030 0.000 1.200 77 M CA -0.489 54.838 55.300 0.046 0.000 0.916 77 M CB 1.550 34.174 32.600 0.040 0.000 1.717 77 M HN 0.242 nan 8.290 nan 0.000 0.470 78 Q N 0.179 119.992 119.800 0.023 0.000 2.360 78 Q HA 0.257 4.597 4.340 0.000 0.000 0.178 78 Q C -0.410 175.597 176.000 0.011 0.000 0.673 78 Q CA 0.211 56.023 55.803 0.016 0.000 0.896 78 Q CB 0.635 29.382 28.738 0.015 0.000 1.234 78 Q HN 0.824 nan 8.270 nan 0.000 0.416 79 S N 0.870 116.577 115.700 0.011 0.000 2.638 79 S HA 0.785 5.255 4.470 0.000 0.000 0.298 79 S C -0.080 174.523 174.600 0.005 0.000 1.111 79 S CA -0.464 57.739 58.200 0.006 0.000 1.027 79 S CB 2.024 65.227 63.200 0.005 0.000 1.064 79 S HN 0.258 nan 8.310 nan 0.000 0.525 80 V N -1.976 117.937 119.914 -0.001 0.000 3.206 80 V HA 0.668 4.788 4.120 0.000 0.000 0.305 80 V C -1.666 174.415 176.094 -0.021 0.000 1.257 80 V CA -1.046 61.251 62.300 -0.006 0.000 1.057 80 V CB 1.749 33.569 31.823 -0.005 0.000 1.075 80 V HN 0.825 nan 8.190 nan 0.000 0.443 81 D N 0.371 120.747 120.400 -0.039 0.000 2.788 81 D HA 0.443 5.083 4.640 0.000 0.000 0.289 81 D C -0.094 176.141 176.300 -0.108 0.000 1.340 81 D CA -0.198 53.765 54.000 -0.063 0.000 0.831 81 D CB 0.833 41.596 40.800 -0.061 0.000 1.103 81 D HN 0.601 nan 8.370 nan 0.000 0.476 82 V N 1.508 121.365 119.914 -0.094 0.000 3.202 82 V HA -0.250 3.870 4.120 0.000 0.000 0.258 82 V C 0.359 176.350 176.094 -0.171 0.000 1.750 82 V CA 1.067 63.298 62.300 -0.114 0.000 1.639 82 V CB -0.317 31.469 31.823 -0.062 0.000 0.838 82 V HN 0.311 nan 8.190 nan 0.000 0.434 83 I N 5.088 125.508 120.570 -0.250 0.000 2.534 83 I HA 0.520 4.690 4.170 0.000 0.000 0.288 83 I C -0.415 175.615 176.117 -0.145 0.000 1.077 83 I CA -0.805 60.335 61.300 -0.267 0.000 1.051 83 I CB 2.145 39.825 38.000 -0.534 0.000 1.234 83 I HN 0.519 nan 8.210 nan 0.000 0.425 84 V N 3.100 122.973 119.914 -0.069 0.000 2.459 84 V HA 0.671 4.791 4.120 0.000 0.000 0.295 84 V C -0.407 175.685 176.094 -0.004 0.000 1.029 84 V CA -0.693 61.597 62.300 -0.017 0.000 0.874 84 V CB 1.628 33.440 31.823 -0.018 0.000 0.985 84 V HN 0.722 nan 8.190 nan 0.000 0.438 85 R N 3.207 123.719 120.500 0.020 0.000 2.439 85 R HA 0.773 5.113 4.340 0.000 0.000 0.310 85 R C 0.255 176.496 176.300 -0.099 0.000 0.955 85 R CA 0.144 56.247 56.100 0.005 0.000 0.853 85 R CB 1.747 32.107 30.300 0.099 0.000 1.171 85 R HN 1.632 nan 8.270 nan 0.000 0.449 86 G N 1.268 109.998 108.800 -0.117 0.000 2.612 86 G HA2 -0.177 3.783 3.960 0.000 0.000 0.686 86 G HA3 -0.177 3.783 3.960 0.000 0.000 0.686 86 G C -0.706 174.101 174.900 -0.155 0.000 1.274 86 G CA -1.065 43.914 45.100 -0.201 0.000 0.849 86 G HN 0.445 nan 8.290 nan 0.000 0.595 87 T N 0.097 114.537 114.554 -0.191 0.000 2.944 87 T HA 0.973 5.323 4.350 0.000 0.000 0.284 87 T C 0.786 175.447 174.700 -0.066 0.000 1.010 87 T CA 0.749 62.820 62.100 -0.047 0.000 1.025 87 T CB 1.619 70.566 68.868 0.131 0.000 1.079 87 T HN 2.402 nan 8.240 nan 0.000 0.516 88 G N -0.649 108.208 108.800 0.095 0.000 2.356 88 G HA2 0.464 4.424 3.960 0.000 0.000 0.300 88 G HA3 0.464 4.424 3.960 0.000 0.000 0.300 88 G C 0.470 175.434 174.900 0.107 0.000 1.331 88 G CA -0.051 45.133 45.100 0.141 0.000 0.905 88 G HN 0.755 nan 8.290 nan 0.000 0.587 89 A N -0.700 122.187 122.820 0.112 0.000 1.933 89 A HA 0.296 4.616 4.320 0.000 0.000 0.218 89 A C 2.543 180.170 177.584 0.072 0.000 1.175 89 A CA 2.878 54.969 52.037 0.090 0.000 0.628 89 A CB -0.814 18.245 19.000 0.098 0.000 0.814 89 A HN 2.073 nan 8.150 nan 0.000 0.444 90 G N -1.403 107.433 108.800 0.061 0.000 2.650 90 G HA2 -0.059 3.901 3.960 0.000 0.000 0.214 90 G HA3 -0.059 3.901 3.960 0.000 0.000 0.214 90 G C 1.514 176.435 174.900 0.034 0.000 1.136 90 G CA 0.361 45.490 45.100 0.049 0.000 0.789 90 G HN 0.294 nan 8.290 nan 0.000 0.536 91 R N 0.750 121.266 120.500 0.027 0.000 2.264 91 R HA -0.171 4.169 4.340 0.000 0.000 0.223 91 R C 2.384 178.696 176.300 0.019 0.000 1.090 91 R CA 2.085 58.194 56.100 0.016 0.000 0.857 91 R CB -0.711 29.599 30.300 0.017 0.000 0.835 91 R HN 0.296 nan 8.270 nan 0.000 0.428 92 E N 0.311 120.526 120.200 0.025 0.000 2.047 92 E HA -0.111 4.239 4.350 0.000 0.000 0.191 92 E C 1.995 178.612 176.600 0.027 0.000 0.987 92 E CA 0.777 57.191 56.400 0.023 0.000 0.799 92 E CB -0.226 29.488 29.700 0.025 0.000 0.752 92 E HN 0.236 nan 8.360 nan 0.000 0.449 93 Q N -0.272 119.550 119.800 0.038 0.000 2.308 93 Q HA -0.102 4.238 4.340 0.000 0.000 0.209 93 Q C 1.891 177.913 176.000 0.036 0.000 0.985 93 Q CA 1.397 57.227 55.803 0.045 0.000 0.881 93 Q CB -0.167 28.610 28.738 0.064 0.000 0.917 93 Q HN 0.301 nan 8.270 nan 0.000 0.443 94 A N 0.044 122.881 122.820 0.029 0.000 1.935 94 A HA -0.062 4.258 4.320 0.000 0.000 0.214 94 A C 1.978 179.571 177.584 0.015 0.000 1.178 94 A CA 0.395 52.444 52.037 0.020 0.000 0.640 94 A CB -0.170 18.843 19.000 0.022 0.000 0.825 94 A HN 0.215 nan 8.150 nan 0.000 0.447 95 I N 0.179 120.757 120.570 0.013 0.000 2.058 95 I HA -0.241 3.929 4.170 0.000 0.000 0.235 95 I C 2.507 178.629 176.117 0.008 0.000 1.053 95 I CA 1.664 62.968 61.300 0.006 0.000 1.313 95 I CB -1.436 36.566 38.000 0.004 0.000 1.039 95 I HN 0.342 nan 8.210 nan 0.000 0.396 96 R N 0.599 121.106 120.500 0.013 0.000 2.154 96 R HA -0.206 4.134 4.340 0.000 0.000 0.248 96 R C 2.270 178.579 176.300 0.015 0.000 1.155 96 R CA 1.609 57.718 56.100 0.015 0.000 0.979 96 R CB -0.446 29.866 30.300 0.020 0.000 0.869 96 R HN 0.483 nan 8.270 nan 0.000 0.452 97 A N 0.960 123.790 122.820 0.017 0.000 1.872 97 A HA -0.078 4.242 4.320 0.000 0.000 0.214 97 A C 2.147 179.734 177.584 0.006 0.000 1.187 97 A CA 0.873 52.919 52.037 0.014 0.000 0.614 97 A CB -0.393 18.614 19.000 0.012 0.000 0.826 97 A HN 0.162 nan 8.150 nan 0.000 0.442 98 L N -0.479 120.747 121.223 0.004 0.000 2.012 98 L HA -0.301 4.039 4.340 0.000 0.000 0.210 98 L C 2.962 179.833 176.870 0.001 0.000 1.073 98 L CA 1.863 56.703 54.840 0.000 0.000 0.748 98 L CB -0.793 41.266 42.059 -0.001 0.000 0.891 98 L HN 0.524 nan 8.230 nan 0.000 0.431 99 Q N 0.047 119.848 119.800 0.002 0.000 2.061 99 Q HA -0.196 4.144 4.340 0.000 0.000 0.204 99 Q C 2.017 178.019 176.000 0.004 0.000 0.984 99 Q CA 1.697 57.501 55.803 0.002 0.000 0.846 99 Q CB -0.406 28.334 28.738 0.002 0.000 0.902 99 Q HN 0.540 nan 8.270 nan 0.000 0.421 100 A N 1.166 123.989 122.820 0.006 0.000 2.261 100 A HA 0.006 4.326 4.320 0.000 0.000 0.208 100 A C 1.541 179.128 177.584 0.006 0.000 1.223 100 A CA 0.764 52.806 52.037 0.008 0.000 0.833 100 A CB -0.242 18.765 19.000 0.012 0.000 0.830 100 A HN 0.340 nan 8.150 nan 0.000 0.483 101 S N -2.879 112.823 115.700 0.003 0.000 2.602 101 S HA 0.461 4.931 4.470 0.000 0.000 0.240 101 S C 1.303 175.904 174.600 0.002 0.000 0.992 101 S CA 0.840 59.040 58.200 0.001 0.000 0.971 101 S CB -0.107 63.092 63.200 -0.003 0.000 0.855 101 S HN 1.706 nan 8.310 nan 0.000 0.481 102 G N 2.023 110.825 108.800 0.003 0.000 3.206 102 G HA2 -0.255 3.705 3.960 0.000 0.000 0.217 102 G HA3 -0.255 3.705 3.960 0.000 0.000 0.217 102 G C 0.105 175.007 174.900 0.003 0.000 1.350 102 G CA -0.153 44.949 45.100 0.004 0.000 0.836 102 G HN 0.505 nan 8.290 nan 0.000 0.548 103 L N 2.332 123.557 121.223 0.003 0.000 2.927 103 L HA -0.060 4.280 4.340 0.000 0.000 0.292 103 L C 1.271 178.142 176.870 0.001 0.000 1.088 103 L CA 1.184 56.026 54.840 0.002 0.000 0.969 103 L CB -0.555 41.505 42.059 0.001 0.000 1.399 103 L HN 0.716 nan 8.230 nan 0.000 0.458 104 Q N 3.115 122.915 119.800 0.001 0.000 2.283 104 Q HA 0.096 4.436 4.340 0.000 0.000 0.269 104 Q C 0.073 176.071 176.000 -0.003 0.000 1.187 104 Q CA -0.354 55.449 55.803 -0.000 0.000 0.922 104 Q CB 0.510 29.249 28.738 0.001 0.000 1.323 104 Q HN 0.543 nan 8.270 nan 0.000 0.432 105 V N 2.667 122.578 119.914 -0.005 0.000 2.302 105 V HA 0.060 4.180 4.120 0.000 0.000 0.244 105 V C 0.602 176.689 176.094 -0.012 0.000 1.160 105 V CA -0.108 62.186 62.300 -0.010 0.000 1.127 105 V CB 0.065 31.882 31.823 -0.011 0.000 1.253 105 V HN 0.705 nan 8.190 nan 0.000 0.496 106 K N 3.077 123.470 120.400 -0.012 0.000 2.360 106 K HA 0.012 4.332 4.320 0.000 0.000 0.201 106 K C 0.680 177.270 176.600 -0.016 0.000 1.046 106 K CA 1.183 57.463 56.287 -0.012 0.000 0.945 106 K CB -0.109 32.385 32.500 -0.010 0.000 0.750 106 K HN 1.034 nan 8.250 nan 0.000 0.464 107 S N -0.908 114.778 115.700 -0.023 0.000 2.680 107 S HA 0.380 4.850 4.470 0.000 0.000 0.284 107 S C -1.242 173.335 174.600 -0.040 0.000 1.055 107 S CA -1.186 56.997 58.200 -0.028 0.000 0.849 107 S CB 0.679 63.861 63.200 -0.029 0.000 1.068 107 S HN 0.034 nan 8.310 nan 0.000 0.453 108 I N 1.764 122.312 120.570 -0.037 0.000 2.466 108 I HA 0.659 4.829 4.170 0.000 0.000 0.289 108 I C -1.058 175.033 176.117 -0.045 0.000 1.026 108 I CA -0.963 60.310 61.300 -0.044 0.000 1.078 108 I CB 2.005 39.987 38.000 -0.030 0.000 1.249 108 I HN 0.591 nan 8.210 nan 0.000 0.429 109 V N 3.962 123.839 119.914 -0.062 0.000 2.876 109 V HA 0.350 4.470 4.120 0.000 0.000 0.312 109 V C -1.014 175.049 176.094 -0.052 0.000 1.085 109 V CA -0.652 61.616 62.300 -0.053 0.000 0.945 109 V CB 2.533 34.319 31.823 -0.061 0.000 1.017 109 V HN 0.691 nan 8.190 nan 0.000 0.428 110 D N 1.467 121.848 120.400 -0.032 0.000 2.441 110 D HA 0.392 5.032 4.640 0.000 0.000 0.231 110 D C -0.556 175.735 176.300 -0.015 0.000 1.073 110 D CA -0.162 53.824 54.000 -0.023 0.000 0.850 110 D CB 1.168 41.959 40.800 -0.014 0.000 1.062 110 D HN 0.628 nan 8.370 nan 0.000 0.524 111 D N 2.701 123.093 120.400 -0.012 0.000 3.035 111 D HA 0.130 4.770 4.640 0.000 0.000 0.290 111 D C -0.560 175.746 176.300 0.011 0.000 1.360 111 D CA -0.345 53.657 54.000 0.004 0.000 0.862 111 D CB 0.182 40.990 40.800 0.013 0.000 1.078 111 D HN 0.177 nan 8.370 nan 0.000 0.487 112 T N 3.307 117.859 114.554 -0.003 0.000 2.829 112 T HA 0.135 4.485 4.350 0.000 0.000 0.293 112 T C -2.165 172.526 174.700 -0.016 0.000 0.970 112 T CA -0.841 61.249 62.100 -0.016 0.000 1.168 112 T CB 0.922 69.771 68.868 -0.031 0.000 0.911 112 T HN 0.264 nan 8.240 nan 0.000 0.535 113 P HA 0.193 nan 4.420 nan 0.000 0.267 113 P C -0.826 176.445 177.300 -0.049 0.000 1.209 113 P CA -0.169 62.910 63.100 -0.034 0.000 0.763 113 P CB 0.743 32.422 31.700 -0.034 0.000 0.816 114 V N 5.988 125.871 119.914 -0.053 0.000 2.532 114 V HA 0.356 4.476 4.120 0.000 0.000 0.294 114 V C -2.367 173.677 176.094 -0.084 0.000 1.036 114 V CA -1.954 60.321 62.300 -0.042 0.000 0.876 114 V CB 1.746 33.571 31.823 0.003 0.000 1.012 114 V HN 0.520 nan 8.190 nan 0.000 0.432 115 P HA 0.333 nan 4.420 nan 0.000 0.271 115 P C -0.605 176.677 177.300 -0.029 0.000 1.216 115 P CA -0.051 62.968 63.100 -0.136 0.000 0.776 115 P CB 0.561 32.215 31.700 -0.077 0.000 0.881 116 H N 2.099 121.167 119.070 -0.004 0.000 3.001 116 H HA 0.176 4.732 4.556 0.000 0.000 0.248 116 H C 0.340 175.668 175.328 0.000 0.000 1.663 116 H CA -0.354 55.693 56.048 -0.001 0.000 1.258 116 H CB -1.455 28.306 29.762 -0.001 0.000 1.547 116 H HN 0.584 nan 8.280 nan 0.000 0.557 117 N N 0.381 119.134 118.700 0.088 0.000 2.725 117 N HA -0.133 4.607 4.740 0.000 0.000 0.256 117 N C 0.956 176.484 175.510 0.030 0.000 1.087 117 N CA 0.164 53.244 53.050 0.050 0.000 0.690 117 N CB -0.433 38.086 38.487 0.052 0.000 0.891 117 N HN 0.663 nan 8.380 nan 0.000 0.553 118 G N 0.152 108.955 108.800 0.005 0.000 3.056 118 G HA2 0.137 4.097 3.960 0.000 0.000 0.175 118 G HA3 0.137 4.097 3.960 0.000 0.000 0.175 118 G C 0.723 175.621 174.900 -0.002 0.000 1.894 118 G CA 0.512 45.608 45.100 -0.008 0.000 0.910 118 G HN 0.530 nan 8.290 nan 0.000 0.462 119 C N -0.235 119.059 119.300 -0.010 0.000 2.649 119 C HA 0.528 4.988 4.460 0.000 0.000 0.377 119 C C 1.008 176.001 174.990 0.006 0.000 1.321 119 C CA -0.758 58.257 59.018 -0.004 0.000 2.368 119 C CB 0.206 27.940 27.740 -0.011 0.000 2.597 119 C HN 0.644 nan 8.230 nan 0.000 0.678 120 R N 1.411 121.919 120.500 0.014 0.000 2.438 120 R HA 0.373 4.713 4.340 0.000 0.000 0.287 120 R C -2.475 173.847 176.300 0.036 0.000 1.077 120 R CA -0.560 55.556 56.100 0.026 0.000 1.034 120 R CB 0.090 30.407 30.300 0.028 0.000 0.993 120 R HN 0.543 nan 8.270 nan 0.000 0.459 121 P HA 0.187 nan 4.420 nan 0.000 0.279 121 P C -0.929 176.451 177.300 0.134 0.000 1.252 121 P CA -0.624 62.532 63.100 0.094 0.000 0.811 121 P CB 0.718 32.494 31.700 0.127 0.000 1.035 122 K N 0.594 121.112 120.400 0.198 0.000 2.339 122 K HA -0.072 4.248 4.320 0.000 0.000 0.260 122 K C 1.329 178.010 176.600 0.135 0.000 0.989 122 K CA 0.046 56.435 56.287 0.170 0.000 0.888 122 K CB 0.229 32.865 32.500 0.226 0.000 0.983 122 K HN 0.389 nan 8.250 nan 0.000 0.515 123 K N 1.813 122.253 120.400 0.066 0.000 2.103 123 K HA -0.237 4.083 4.320 0.000 0.000 0.207 123 K C 1.924 178.518 176.600 -0.010 0.000 1.048 123 K CA 1.667 57.971 56.287 0.028 0.000 0.930 123 K CB 0.044 32.547 32.500 0.006 0.000 0.716 123 K HN 0.434 nan 8.250 nan 0.000 0.444 124 K N 0.188 120.549 120.400 -0.066 0.000 1.980 124 K HA -0.189 4.131 4.320 0.000 0.000 0.223 124 K C 1.367 177.793 176.600 -0.291 0.000 1.052 124 K CA 2.170 58.293 56.287 -0.272 0.000 0.974 124 K CB -0.326 31.853 32.500 -0.536 0.000 0.734 124 K HN 0.155 nan 8.250 nan 0.000 0.447 125 F N 0.493 120.460 119.950 0.029 0.000 2.772 125 F HA 0.096 4.623 4.527 -0.000 0.000 0.302 125 F C 1.029 176.845 175.800 0.025 0.000 1.225 125 F CA 0.299 58.320 58.000 0.034 0.000 1.429 125 F CB 0.062 39.093 39.000 0.051 0.000 1.104 125 F HN 0.007 nan 8.300 nan 0.000 0.550 126 R N 0.752 121.326 120.500 0.124 0.000 2.681 126 R HA 0.176 4.516 4.340 0.000 0.000 0.277 126 R C 0.744 177.068 176.300 0.040 0.000 1.563 126 R CA -0.071 56.082 56.100 0.088 0.000 1.673 126 R CB 0.125 30.476 30.300 0.085 0.000 1.258 126 R HN -0.068 nan 8.270 nan 0.000 0.650 127 K N -0.313 120.103 120.400 0.027 0.000 2.367 127 K HA 0.241 4.561 4.320 0.000 0.000 0.194 127 K C 0.396 177.003 176.600 0.013 0.000 1.027 127 K CA 0.170 56.461 56.287 0.006 0.000 1.075 127 K CB 1.287 33.779 32.500 -0.014 0.000 0.845 127 K HN 0.313 nan 8.250 nan 0.000 0.529 128 A N 0.772 123.607 122.820 0.026 0.000 2.294 128 A HA 0.521 4.841 4.320 0.000 0.000 0.330 128 A C 0.025 177.624 177.584 0.025 0.000 1.133 128 A CA -0.337 51.715 52.037 0.024 0.000 0.836 128 A CB 1.291 20.309 19.000 0.031 0.000 1.190 128 A HN 0.050 nan 8.150 nan 0.000 0.492 129 S N 0.000 115.712 115.700 0.020 0.000 2.498 129 S HA 0.000 4.470 4.470 0.000 0.000 0.327 129 S CA 0.000 58.211 58.200 0.019 0.000 1.107 129 S CB 0.000 63.208 63.200 0.014 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517