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 1hr0_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 0.000 176.354 176.600 -0.409 0.000 0.988 11 K CA 0.000 56.050 56.287 -0.395 0.000 0.838 11 K CB 0.000 32.343 32.500 -0.261 0.000 1.064 12 R N 0.460 120.808 120.500 -0.253 0.000 1.927 12 R HA -0.042 4.298 4.340 -0.000 0.000 0.029 12 R C -1.074 175.217 176.300 -0.014 0.000 0.821 12 R CA 0.127 56.169 56.100 -0.097 0.000 3.429 12 R CB 0.300 30.594 30.300 -0.010 0.000 0.847 12 R HN 0.410 nan 8.270 nan 0.000 0.568 13 Q N 0.646 120.452 119.800 0.010 0.000 2.382 13 Q HA -0.100 4.240 4.340 -0.000 0.000 0.345 13 Q C 0.102 176.144 176.000 0.070 0.000 1.350 13 Q CA 0.955 56.784 55.803 0.043 0.000 0.892 13 Q CB -1.720 27.024 28.738 0.010 0.000 1.058 13 Q HN 0.336 nan 8.270 nan 0.000 0.318 14 V N -0.261 119.716 119.914 0.106 0.000 2.690 14 V HA 0.188 4.308 4.120 -0.000 0.000 0.240 14 V C 1.722 177.849 176.094 0.055 0.000 1.078 14 V CA 2.231 64.583 62.300 0.086 0.000 1.102 14 V CB -0.195 31.691 31.823 0.106 0.000 0.800 14 V HN 1.047 nan 8.190 nan 0.000 0.479 15 A N 0.454 123.306 122.820 0.054 0.000 1.345 15 A HA -0.261 4.059 4.320 -0.000 0.000 0.221 15 A C 1.050 178.647 177.584 0.022 0.000 0.422 15 A CA 1.499 53.557 52.037 0.034 0.000 1.098 15 A CB -2.100 16.916 19.000 0.026 0.000 1.468 15 A HN 1.413 nan 8.150 nan 0.000 0.722 16 S N -0.442 115.269 115.700 0.018 0.000 2.502 16 S HA 0.811 5.281 4.470 -0.000 0.000 0.304 16 S C 0.087 174.690 174.600 0.005 0.000 1.097 16 S CA 0.809 59.013 58.200 0.007 0.000 1.045 16 S CB 1.625 64.828 63.200 0.004 0.000 1.019 16 S HN 2.432 nan 8.310 nan 0.000 0.481 17 G N 2.066 110.861 108.800 -0.009 0.000 2.664 17 G HA2 0.663 4.623 3.960 -0.000 0.000 0.303 17 G HA3 0.663 4.623 3.960 -0.000 0.000 0.303 17 G C -1.724 173.148 174.900 -0.047 0.000 1.243 17 G CA -1.095 43.996 45.100 -0.015 0.000 0.826 17 G HN 0.732 nan 8.290 nan 0.000 0.498 18 R N -0.844 119.616 120.500 -0.066 0.000 2.787 18 R HA 0.789 5.129 4.340 -0.000 0.000 0.271 18 R C -0.524 175.684 176.300 -0.154 0.000 0.993 18 R CA -0.344 55.656 56.100 -0.167 0.000 0.993 18 R CB 2.115 32.226 30.300 -0.314 0.000 1.155 18 R HN 0.766 nan 8.270 nan 0.000 0.486 19 A N 1.840 124.529 122.820 -0.219 0.000 2.323 19 A HA 0.429 4.749 4.320 -0.000 0.000 0.305 19 A C -1.440 176.047 177.584 -0.162 0.000 1.275 19 A CA -0.552 51.417 52.037 -0.113 0.000 0.804 19 A CB 0.200 19.160 19.000 -0.067 0.000 1.152 19 A HN 0.719 nan 8.150 nan 0.000 0.487 20 Y N 2.932 123.242 120.300 0.017 0.000 2.477 20 Y HA 0.384 4.934 4.550 -0.000 0.000 0.349 20 Y C 0.283 176.210 175.900 0.046 0.000 0.977 20 Y CA 0.007 58.122 58.100 0.025 0.000 1.214 20 Y CB 0.820 39.288 38.460 0.014 0.000 1.124 20 Y HN 0.506 nan 8.280 nan 0.000 0.521 21 I N 4.021 124.691 120.570 0.167 0.000 2.315 21 I HA 0.115 4.285 4.170 -0.000 0.000 0.291 21 I C -0.389 175.824 176.117 0.159 0.000 1.006 21 I CA -0.558 60.820 61.300 0.129 0.000 1.265 21 I CB 0.779 38.813 38.000 0.057 0.000 1.387 21 I HN 0.585 nan 8.210 nan 0.000 0.475 22 H N 6.530 125.634 119.070 0.058 0.000 2.632 22 H HA 0.650 5.206 4.556 -0.000 0.000 0.258 22 H C -0.551 174.783 175.328 0.011 0.000 1.278 22 H CA -0.445 55.622 56.048 0.031 0.000 1.352 22 H CB 0.622 30.395 29.762 0.017 0.000 1.418 22 H HN 0.709 nan 8.280 nan 0.000 0.513 23 A N 3.411 126.041 122.820 -0.317 0.000 2.286 23 A HA 0.689 5.009 4.320 -0.000 0.000 0.286 23 A C -0.250 177.081 177.584 -0.423 0.000 1.097 23 A CA 0.096 51.949 52.037 -0.307 0.000 0.821 23 A CB 0.492 19.375 19.000 -0.194 0.000 1.076 23 A HN 0.902 nan 8.150 nan 0.000 0.490 24 S N -0.336 115.176 115.700 -0.313 0.000 2.587 24 S HA 0.433 4.903 4.470 -0.000 0.000 0.269 24 S C -0.305 174.173 174.600 -0.203 0.000 1.154 24 S CA -0.497 57.557 58.200 -0.243 0.000 0.824 24 S CB -0.060 63.064 63.200 -0.127 0.000 1.118 24 S HN 0.537 nan 8.310 nan 0.000 0.462 25 Y N 1.298 121.605 120.300 0.012 0.000 2.639 25 Y HA 0.150 4.700 4.550 0.000 0.000 0.297 25 Y C 1.996 177.914 175.900 0.030 0.000 1.151 25 Y CA 0.637 58.752 58.100 0.025 0.000 1.335 25 Y CB -0.094 38.386 38.460 0.035 0.000 0.994 25 Y HN 0.579 nan 8.280 nan 0.000 0.548 26 N N -0.212 118.571 118.700 0.137 0.000 2.250 26 N HA 0.059 4.799 4.740 -0.000 0.000 0.190 26 N C -0.560 175.000 175.510 0.084 0.000 1.116 26 N CA 0.343 53.459 53.050 0.111 0.000 0.881 26 N CB 0.353 38.909 38.487 0.116 0.000 1.006 26 N HN 0.325 nan 8.380 nan 0.000 0.491 27 N N -1.781 116.956 118.700 0.061 0.000 4.409 27 N HA 0.048 4.788 4.740 -0.000 0.000 0.208 27 N C -1.956 173.579 175.510 0.041 0.000 1.233 27 N CA -0.204 52.889 53.050 0.071 0.000 0.881 27 N CB 0.264 38.812 38.487 0.103 0.000 1.507 27 N HN -0.239 nan 8.380 nan 0.000 0.511 28 T N 1.766 116.354 114.554 0.057 0.000 2.932 28 T HA 0.759 5.109 4.350 -0.000 0.000 0.289 28 T C -0.666 174.104 174.700 0.116 0.000 1.039 28 T CA -0.562 61.563 62.100 0.042 0.000 1.024 28 T CB 0.860 69.741 68.868 0.022 0.000 1.090 28 T HN 0.592 nan 8.240 nan 0.000 0.496 29 I N 0.891 121.556 120.570 0.157 0.000 2.651 29 I HA 0.578 4.748 4.170 -0.000 0.000 0.287 29 I C -1.709 174.529 176.117 0.203 0.000 1.244 29 I CA -0.827 60.599 61.300 0.210 0.000 1.061 29 I CB 1.066 39.213 38.000 0.244 0.000 1.286 29 I HN 0.382 nan 8.210 nan 0.000 0.434 30 V N 4.998 125.024 119.914 0.186 0.000 2.713 30 V HA 0.649 4.769 4.120 -0.000 0.000 0.307 30 V C 0.154 176.377 176.094 0.214 0.000 1.052 30 V CA -0.353 62.046 62.300 0.166 0.000 0.967 30 V CB 1.732 33.617 31.823 0.102 0.000 1.019 30 V HN 0.808 nan 8.190 nan 0.000 0.459 31 T N 4.861 119.534 114.554 0.198 0.000 3.066 31 T HA 0.454 4.804 4.350 -0.000 0.000 0.318 31 T C -0.557 174.252 174.700 0.182 0.000 0.979 31 T CA -0.271 61.954 62.100 0.209 0.000 1.025 31 T CB 0.492 69.446 68.868 0.144 0.000 1.002 31 T HN 0.338 nan 8.240 nan 0.000 0.453 32 I N 3.000 123.638 120.570 0.113 0.000 2.519 32 I HA 0.455 4.625 4.170 -0.000 0.000 0.287 32 I C 0.848 176.998 176.117 0.054 0.000 1.047 32 I CA -0.084 61.248 61.300 0.053 0.000 1.381 32 I CB 0.895 38.888 38.000 -0.013 0.000 1.417 32 I HN 0.487 nan 8.210 nan 0.000 0.540 33 T N 3.830 118.420 114.554 0.060 0.000 2.896 33 T HA 0.321 4.671 4.350 -0.000 0.000 0.297 33 T C -0.589 174.133 174.700 0.036 0.000 1.108 33 T CA -0.643 61.499 62.100 0.071 0.000 1.004 33 T CB 2.050 71.032 68.868 0.191 0.000 1.159 33 T HN 0.664 nan 8.240 nan 0.000 0.499 34 D N 1.105 121.529 120.400 0.040 0.000 2.371 34 D HA 0.191 4.831 4.640 -0.000 0.000 0.242 34 D C -1.917 174.405 176.300 0.037 0.000 1.218 34 D CA -1.926 52.097 54.000 0.038 0.000 0.945 34 D CB -0.218 40.611 40.800 0.048 0.000 1.137 34 D HN 0.086 nan 8.370 nan 0.000 0.464 35 P HA -0.117 nan 4.420 nan 0.000 0.222 35 P C -0.470 176.847 177.300 0.028 0.000 1.139 35 P CA 1.604 64.716 63.100 0.021 0.000 0.790 35 P CB -0.023 31.688 31.700 0.019 0.000 0.757 36 D N -4.160 116.265 120.400 0.041 0.000 2.940 36 D HA 0.298 4.938 4.640 -0.000 0.000 0.366 36 D C 1.094 177.431 176.300 0.062 0.000 1.446 36 D CA -0.131 53.897 54.000 0.046 0.000 0.780 36 D CB -0.253 40.566 40.800 0.032 0.000 1.206 36 D HN 0.136 nan 8.370 nan 0.000 0.454 37 G N 0.874 109.733 108.800 0.098 0.000 2.345 37 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.218 37 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.218 37 G C 0.015 174.957 174.900 0.071 0.000 1.058 37 G CA -0.375 44.793 45.100 0.114 0.000 0.632 37 G HN 0.456 nan 8.290 nan 0.000 0.508 38 N N 4.102 122.830 118.700 0.046 0.000 2.452 38 N HA 0.450 5.190 4.740 -0.000 0.000 0.266 38 N C -2.285 173.245 175.510 0.033 0.000 1.209 38 N CA -0.474 52.592 53.050 0.027 0.000 0.929 38 N CB 1.138 39.642 38.487 0.029 0.000 1.063 38 N HN 0.300 nan 8.380 nan 0.000 0.472 39 P HA -0.020 nan 4.420 nan 0.000 0.268 39 P C 0.079 177.374 177.300 -0.008 0.000 1.205 39 P CA 0.236 63.348 63.100 0.021 0.000 0.771 39 P CB 1.142 32.848 31.700 0.009 0.000 0.858 40 I N 0.960 121.483 120.570 -0.077 0.000 3.039 40 I HA 0.051 4.221 4.170 -0.000 0.000 0.270 40 I C 1.149 177.068 176.117 -0.330 0.000 1.150 40 I CA 1.062 62.183 61.300 -0.299 0.000 1.448 40 I CB 0.277 37.996 38.000 -0.467 0.000 1.197 40 I HN 0.482 nan 8.210 nan 0.000 0.450 41 T N -1.789 112.676 114.554 -0.148 0.000 2.802 41 T HA 0.381 4.731 4.350 -0.000 0.000 0.311 41 T C -1.741 173.045 174.700 0.143 0.000 1.405 41 T CA -0.828 61.243 62.100 -0.048 0.000 1.016 41 T CB 2.097 70.864 68.868 -0.168 0.000 1.352 41 T HN 0.321 nan 8.240 nan 0.000 0.498 42 W N -0.197 121.065 121.300 -0.063 0.000 2.988 42 W HA 0.826 5.486 4.660 0.000 0.000 0.355 42 W C -1.528 174.973 176.519 -0.030 0.000 1.233 42 W CA -1.032 56.291 57.345 -0.037 0.000 1.176 42 W CB 0.833 30.275 29.460 -0.030 0.000 1.477 42 W HN 1.019 nan 8.180 nan 0.000 0.582 43 S N 0.357 116.175 115.700 0.196 0.000 2.672 43 S HA 0.759 5.229 4.470 -0.000 0.000 0.271 43 S C -1.164 173.568 174.600 0.221 0.000 1.171 43 S CA 0.191 58.347 58.200 -0.073 0.000 0.817 43 S CB 1.181 64.310 63.200 -0.118 0.000 1.150 43 S HN 1.291 nan 8.310 nan 0.000 0.478 44 S N -0.446 115.307 115.700 0.088 0.000 2.627 44 S HA 0.524 4.994 4.470 -0.000 0.000 0.268 44 S C 0.931 175.569 174.600 0.063 0.000 1.130 44 S CA -0.069 58.222 58.200 0.152 0.000 0.819 44 S CB 0.429 63.806 63.200 0.294 0.000 1.100 44 S HN 1.383 nan 8.310 nan 0.000 0.465 45 G N 0.597 109.450 108.800 0.089 0.000 2.442 45 G HA2 0.080 4.040 3.960 -0.000 0.000 0.219 45 G HA3 0.080 4.040 3.960 -0.000 0.000 0.219 45 G C 1.272 176.228 174.900 0.095 0.000 1.141 45 G CA 1.155 46.312 45.100 0.095 0.000 0.763 45 G HN 1.340 nan 8.290 nan 0.000 0.554 46 G N 0.416 109.282 108.800 0.111 0.000 2.404 46 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.215 46 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.215 46 G C 1.755 176.677 174.900 0.036 0.000 1.174 46 G CA 1.041 46.201 45.100 0.100 0.000 0.780 46 G HN 0.285 nan 8.290 nan 0.000 0.537 47 V N 1.476 121.395 119.914 0.008 0.000 2.363 47 V HA -0.182 3.938 4.120 -0.000 0.000 0.254 47 V C 1.516 177.535 176.094 -0.125 0.000 1.074 47 V CA 1.498 63.733 62.300 -0.107 0.000 1.069 47 V CB -0.374 31.307 31.823 -0.236 0.000 0.659 47 V HN 0.411 nan 8.190 nan 0.000 0.455 48 I N -0.248 120.243 120.570 -0.133 0.000 2.448 48 I HA 0.563 4.733 4.170 -0.000 0.000 0.284 48 I C 1.098 177.091 176.117 -0.207 0.000 1.135 48 I CA 0.245 61.428 61.300 -0.195 0.000 1.207 48 I CB -0.019 37.808 38.000 -0.287 0.000 1.548 48 I HN 0.260 nan 8.210 nan 0.000 0.543 49 G N 3.446 112.193 108.800 -0.089 0.000 2.583 49 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.292 49 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.292 49 G C 0.113 175.085 174.900 0.120 0.000 1.203 49 G CA -0.012 45.085 45.100 -0.005 0.000 0.987 49 G HN 0.631 nan 8.290 nan 0.000 0.554 50 Y N 0.948 121.258 120.300 0.018 0.000 2.783 50 Y HA -0.224 4.326 4.550 -0.000 0.000 0.143 50 Y C 2.017 177.935 175.900 0.030 0.000 1.735 50 Y CA 0.676 58.793 58.100 0.028 0.000 1.154 50 Y CB -0.442 38.033 38.460 0.025 0.000 1.768 50 Y HN 0.595 nan 8.280 nan 0.000 0.305 51 K N 2.098 122.597 120.400 0.165 0.000 2.029 51 K HA -0.018 4.302 4.320 -0.000 0.000 0.205 51 K C 1.798 178.445 176.600 0.078 0.000 1.042 51 K CA 0.999 57.349 56.287 0.104 0.000 0.949 51 K CB 0.086 32.632 32.500 0.076 0.000 0.740 51 K HN 0.661 nan 8.250 nan 0.000 0.442 52 G N -0.211 108.620 108.800 0.050 0.000 2.601 52 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.214 52 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.214 52 G C 1.316 176.234 174.900 0.029 0.000 2.067 52 G CA 0.298 45.421 45.100 0.038 0.000 0.774 52 G HN 0.225 nan 8.290 nan 0.000 0.729 53 S N 0.265 115.969 115.700 0.006 0.000 2.345 53 S HA -0.123 4.347 4.470 -0.000 0.000 0.220 53 S C 2.608 177.193 174.600 -0.025 0.000 1.031 53 S CA 1.632 59.832 58.200 -0.001 0.000 0.996 53 S CB -0.364 62.828 63.200 -0.012 0.000 0.882 53 S HN 0.316 nan 8.310 nan 0.000 0.445 54 R N 1.611 122.052 120.500 -0.098 0.000 2.165 54 R HA -0.196 4.144 4.340 -0.000 0.000 0.254 54 R C 2.316 178.553 176.300 -0.105 0.000 1.153 54 R CA 1.735 57.690 56.100 -0.242 0.000 0.971 54 R CB -1.263 28.696 30.300 -0.569 0.000 0.878 54 R HN 0.541 nan 8.270 nan 0.000 0.449 55 K N 0.296 120.715 120.400 0.033 0.000 2.107 55 K HA -0.197 4.123 4.320 -0.000 0.000 0.211 55 K C 2.155 178.830 176.600 0.125 0.000 1.049 55 K CA 2.020 58.397 56.287 0.150 0.000 0.927 55 K CB -0.430 32.145 32.500 0.125 0.000 0.714 55 K HN 0.393 nan 8.250 nan 0.000 0.452 56 G N 0.229 109.075 108.800 0.078 0.000 2.434 56 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.214 56 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.214 56 G C 0.450 175.390 174.900 0.067 0.000 1.202 56 G CA 0.774 45.915 45.100 0.068 0.000 0.788 56 G HN 0.447 nan 8.290 nan 0.000 0.539 57 T N 2.359 116.950 114.554 0.062 0.000 2.589 57 T HA -0.081 4.269 4.350 -0.000 0.000 0.229 57 T C -0.390 174.377 174.700 0.111 0.000 1.003 57 T CA 0.400 62.547 62.100 0.078 0.000 1.178 57 T CB 0.745 69.655 68.868 0.070 0.000 1.024 57 T HN 0.117 nan 8.240 nan 0.000 0.434 58 P HA -0.155 nan 4.420 nan 0.000 0.218 58 P C 1.166 178.566 177.300 0.167 0.000 1.148 58 P CA 1.232 64.394 63.100 0.103 0.000 0.822 58 P CB -0.136 31.615 31.700 0.085 0.000 0.784 59 Y N 1.792 122.143 120.300 0.085 0.000 2.114 59 Y HA -0.138 4.412 4.550 -0.000 0.000 0.284 59 Y C 2.675 178.669 175.900 0.155 0.000 1.143 59 Y CA 1.367 59.538 58.100 0.118 0.000 1.135 59 Y CB -1.351 37.202 38.460 0.156 0.000 0.980 59 Y HN -0.054 nan 8.280 nan 0.000 0.499 60 A N 0.664 123.608 122.820 0.206 0.000 1.892 60 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 60 A C 2.503 180.075 177.584 -0.020 0.000 1.188 60 A CA 2.574 54.685 52.037 0.123 0.000 0.631 60 A CB -1.653 17.576 19.000 0.381 0.000 0.822 60 A HN 0.637 nan 8.150 nan 0.000 0.447 61 A N -1.044 121.797 122.820 0.035 0.000 1.986 61 A HA -0.270 4.050 4.320 -0.000 0.000 0.220 61 A C 2.187 179.753 177.584 -0.029 0.000 1.171 61 A CA 2.023 54.066 52.037 0.010 0.000 0.640 61 A CB -0.567 18.445 19.000 0.021 0.000 0.811 61 A HN 0.734 nan 8.150 nan 0.000 0.451 62 Q N -0.366 119.401 119.800 -0.054 0.000 1.990 62 Q HA -0.108 4.232 4.340 -0.000 0.000 0.200 62 Q C 2.087 178.000 176.000 -0.145 0.000 0.980 62 Q CA 1.450 57.209 55.803 -0.074 0.000 0.832 62 Q CB -0.253 28.466 28.738 -0.032 0.000 0.897 62 Q HN 0.670 nan 8.270 nan 0.000 0.427 63 L N 0.461 121.508 121.223 -0.292 0.000 2.013 63 L HA -0.238 4.102 4.340 -0.000 0.000 0.212 63 L C 2.615 179.374 176.870 -0.185 0.000 1.073 63 L CA 1.306 55.972 54.840 -0.290 0.000 0.753 63 L CB -0.876 40.910 42.059 -0.455 0.000 0.890 63 L HN 0.340 nan 8.230 nan 0.000 0.432 64 A N -0.115 122.614 122.820 -0.151 0.000 2.019 64 A HA -0.126 4.194 4.320 -0.000 0.000 0.219 64 A C 2.526 180.075 177.584 -0.058 0.000 1.164 64 A CA 1.708 53.690 52.037 -0.092 0.000 0.644 64 A CB -0.522 18.457 19.000 -0.035 0.000 0.805 64 A HN 0.446 nan 8.150 nan 0.000 0.449 65 A N 0.053 122.842 122.820 -0.051 0.000 1.855 65 A HA 0.015 4.335 4.320 -0.000 0.000 0.215 65 A C 2.145 179.705 177.584 -0.040 0.000 1.191 65 A CA 1.381 53.401 52.037 -0.028 0.000 0.613 65 A CB -0.679 18.308 19.000 -0.021 0.000 0.829 65 A HN 0.461 nan 8.150 nan 0.000 0.442 66 L N -0.159 121.031 121.223 -0.056 0.000 1.971 66 L HA -0.259 4.081 4.340 -0.000 0.000 0.215 66 L C 2.589 179.422 176.870 -0.062 0.000 1.072 66 L CA 1.976 56.784 54.840 -0.053 0.000 0.758 66 L CB -0.908 41.114 42.059 -0.062 0.000 0.889 66 L HN 0.526 nan 8.230 nan 0.000 0.433 67 D N 0.491 120.840 120.400 -0.086 0.000 2.133 67 D HA -0.263 4.377 4.640 -0.000 0.000 0.192 67 D C 2.087 178.332 176.300 -0.091 0.000 1.001 67 D CA 1.895 55.836 54.000 -0.099 0.000 0.844 67 D CB 0.209 40.929 40.800 -0.134 0.000 0.944 67 D HN 0.323 nan 8.370 nan 0.000 0.447 68 A N 0.972 123.746 122.820 -0.076 0.000 1.908 68 A HA -0.076 4.244 4.320 -0.000 0.000 0.218 68 A C 2.478 180.034 177.584 -0.047 0.000 1.181 68 A CA 2.781 54.785 52.037 -0.056 0.000 0.627 68 A CB -0.860 18.135 19.000 -0.007 0.000 0.818 68 A HN 0.409 nan 8.150 nan 0.000 0.445 69 A N -0.320 122.478 122.820 -0.038 0.000 1.854 69 A HA -0.104 4.216 4.320 -0.000 0.000 0.214 69 A C 2.086 179.654 177.584 -0.027 0.000 1.192 69 A CA 1.722 53.741 52.037 -0.029 0.000 0.611 69 A CB -0.463 18.523 19.000 -0.022 0.000 0.832 69 A HN 0.526 nan 8.150 nan 0.000 0.442 70 K N 0.146 120.527 120.400 -0.032 0.000 2.020 70 K HA -0.202 4.118 4.320 -0.000 0.000 0.212 70 K C 2.076 178.668 176.600 -0.015 0.000 1.050 70 K CA 1.966 58.239 56.287 -0.023 0.000 0.929 70 K CB -0.242 32.238 32.500 -0.034 0.000 0.714 70 K HN 0.407 nan 8.250 nan 0.000 0.443 71 K N 0.256 120.635 120.400 -0.036 0.000 2.113 71 K HA -0.155 4.165 4.320 -0.000 0.000 0.208 71 K C 2.185 178.782 176.600 -0.004 0.000 1.047 71 K CA 1.432 57.703 56.287 -0.027 0.000 0.928 71 K CB -0.176 32.275 32.500 -0.081 0.000 0.716 71 K HN 0.192 nan 8.250 nan 0.000 0.446 72 A N 0.862 123.658 122.820 -0.040 0.000 2.014 72 A HA -0.064 4.256 4.320 -0.000 0.000 0.218 72 A C 1.967 179.575 177.584 0.039 0.000 1.163 72 A CA 0.870 52.877 52.037 -0.050 0.000 0.652 72 A CB -0.237 18.724 19.000 -0.065 0.000 0.808 72 A HN 0.124 nan 8.150 nan 0.000 0.449 73 M N -0.216 119.404 119.600 0.034 0.000 2.358 73 M HA -0.102 4.378 4.480 -0.000 0.000 0.264 73 M C 2.321 178.666 176.300 0.076 0.000 1.064 73 M CA 1.283 56.608 55.300 0.043 0.000 1.093 73 M CB -1.441 31.172 32.600 0.021 0.000 1.401 73 M HN 0.504 nan 8.290 nan 0.000 0.440 74 A N -0.477 122.414 122.820 0.119 0.000 1.855 74 A HA -0.151 4.169 4.320 -0.000 0.000 0.215 74 A C 1.538 179.232 177.584 0.183 0.000 1.191 74 A CA 1.140 53.263 52.037 0.142 0.000 0.613 74 A CB -1.067 18.045 19.000 0.185 0.000 0.829 74 A HN 0.430 nan 8.150 nan 0.000 0.442 75 Y N 0.442 120.742 120.300 -0.001 0.000 2.665 75 Y HA 0.246 4.796 4.550 -0.000 0.000 0.320 75 Y C 1.857 177.759 175.900 0.003 0.000 1.204 75 Y CA 0.156 58.258 58.100 0.004 0.000 1.315 75 Y CB -1.016 37.450 38.460 0.010 0.000 1.033 75 Y HN 0.510 nan 8.280 nan 0.000 0.509 76 G N -0.857 108.025 108.800 0.138 0.000 2.153 76 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.252 76 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.252 76 G C 0.383 175.323 174.900 0.066 0.000 0.994 76 G CA -0.097 45.049 45.100 0.076 0.000 0.698 76 G HN 0.113 nan 8.290 nan 0.000 0.521 77 M N -0.326 119.318 119.600 0.073 0.000 2.250 77 M HA 0.166 4.646 4.480 -0.000 0.000 0.337 77 M C 1.389 177.704 176.300 0.024 0.000 1.161 77 M CA 1.208 56.533 55.300 0.041 0.000 1.088 77 M CB 0.719 33.332 32.600 0.022 0.000 1.639 77 M HN 0.525 nan 8.290 nan 0.000 0.447 78 Q N 0.737 120.547 119.800 0.015 0.000 2.563 78 Q HA 0.120 4.460 4.340 -0.000 0.000 0.236 78 Q C 0.049 176.050 176.000 0.001 0.000 0.792 78 Q CA 0.001 55.809 55.803 0.009 0.000 0.960 78 Q CB 0.749 29.492 28.738 0.010 0.000 1.304 78 Q HN 0.755 nan 8.270 nan 0.000 0.566 79 S N 0.896 116.596 115.700 -0.000 0.000 2.451 79 S HA 0.624 5.094 4.470 -0.000 0.000 0.301 79 S C -0.679 173.912 174.600 -0.014 0.000 1.116 79 S CA -0.496 57.699 58.200 -0.007 0.000 1.093 79 S CB 1.144 64.341 63.200 -0.006 0.000 1.017 79 S HN 0.047 nan 8.310 nan 0.000 0.482 80 V N 3.677 123.577 119.914 -0.023 0.000 2.914 80 V HA 0.534 4.654 4.120 -0.000 0.000 0.314 80 V C -1.191 174.872 176.094 -0.051 0.000 1.084 80 V CA -0.982 61.295 62.300 -0.038 0.000 0.963 80 V CB 2.356 34.156 31.823 -0.038 0.000 1.025 80 V HN 0.901 nan 8.190 nan 0.000 0.432 81 D N 1.329 121.682 120.400 -0.079 0.000 2.425 81 D HA 0.545 5.185 4.640 -0.000 0.000 0.240 81 D C -0.672 175.541 176.300 -0.144 0.000 1.080 81 D CA -0.173 53.770 54.000 -0.096 0.000 0.836 81 D CB 1.962 42.702 40.800 -0.100 0.000 1.125 81 D HN 0.305 nan 8.370 nan 0.000 0.525 82 V N 3.604 123.451 119.914 -0.112 0.000 2.465 82 V HA 0.407 4.527 4.120 -0.000 0.000 0.279 82 V C 0.236 176.253 176.094 -0.128 0.000 1.045 82 V CA -0.542 61.686 62.300 -0.120 0.000 0.938 82 V CB 1.005 32.789 31.823 -0.065 0.000 0.986 82 V HN 0.477 nan 8.190 nan 0.000 0.467 83 I N 5.628 126.096 120.570 -0.169 0.000 2.420 83 I HA 0.390 4.560 4.170 -0.000 0.000 0.282 83 I C -0.291 175.833 176.117 0.011 0.000 1.019 83 I CA -0.777 60.461 61.300 -0.104 0.000 1.130 83 I CB 1.829 39.701 38.000 -0.214 0.000 1.262 83 I HN 0.462 nan 8.210 nan 0.000 0.454 84 V N 3.667 123.594 119.914 0.022 0.000 2.567 84 V HA 0.649 4.769 4.120 -0.000 0.000 0.289 84 V C -0.053 176.076 176.094 0.058 0.000 1.049 84 V CA -0.630 61.693 62.300 0.039 0.000 0.969 84 V CB 1.334 33.163 31.823 0.010 0.000 0.995 84 V HN 0.723 nan 8.190 nan 0.000 0.471 85 R N 2.476 123.013 120.500 0.062 0.000 2.515 85 R HA 0.693 5.033 4.340 -0.000 0.000 0.291 85 R C 0.095 176.390 176.300 -0.008 0.000 1.046 85 R CA 0.031 56.168 56.100 0.062 0.000 0.914 85 R CB 1.948 32.328 30.300 0.133 0.000 1.191 85 R HN 1.586 nan 8.270 nan 0.000 0.435 86 G N 1.062 109.848 108.800 -0.024 0.000 2.592 86 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.684 86 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.684 86 G C -0.958 173.885 174.900 -0.095 0.000 1.291 86 G CA -0.915 44.139 45.100 -0.077 0.000 0.891 86 G HN 0.484 nan 8.290 nan 0.000 0.544 87 T N -0.175 114.295 114.554 -0.140 0.000 2.900 87 T HA 0.962 5.312 4.350 -0.000 0.000 0.295 87 T C 0.374 174.765 174.700 -0.515 0.000 1.044 87 T CA 0.472 62.453 62.100 -0.199 0.000 0.995 87 T CB 1.861 70.694 68.868 -0.058 0.000 1.072 87 T HN 2.370 nan 8.240 nan 0.000 0.473 88 G N 0.026 108.461 108.800 -0.608 0.000 2.340 88 G HA2 0.511 4.471 3.960 -0.000 0.000 0.298 88 G HA3 0.511 4.471 3.960 -0.000 0.000 0.298 88 G C -0.520 174.123 174.900 -0.427 0.000 1.498 88 G CA -0.268 44.293 45.100 -0.897 0.000 0.847 88 G HN 0.906 nan 8.290 nan 0.000 0.594 89 A N -0.165 122.480 122.820 -0.291 0.000 3.146 89 A HA 0.514 4.834 4.320 -0.000 0.000 0.260 89 A C 1.468 179.030 177.584 -0.037 0.000 2.029 89 A CA 1.588 53.593 52.037 -0.053 0.000 1.552 89 A CB -1.293 17.735 19.000 0.047 0.000 0.824 89 A HN 2.685 nan 8.150 nan 0.000 0.602 90 G N -0.259 108.506 108.800 -0.058 0.000 2.614 90 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.223 90 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.223 90 G C 0.332 175.206 174.900 -0.043 0.000 1.171 90 G CA 0.134 45.220 45.100 -0.023 0.000 0.938 90 G HN 0.642 nan 8.290 nan 0.000 0.561 91 R N -0.291 120.174 120.500 -0.058 0.000 2.064 91 R HA 0.185 4.525 4.340 -0.000 0.000 0.210 91 R C 1.928 178.212 176.300 -0.026 0.000 1.221 91 R CA 1.102 57.168 56.100 -0.056 0.000 1.055 91 R CB -0.118 30.133 30.300 -0.081 0.000 0.946 91 R HN 0.209 nan 8.270 nan 0.000 0.459 92 E N 1.153 121.340 120.200 -0.021 0.000 2.171 92 E HA -0.198 4.152 4.350 -0.000 0.000 0.197 92 E C 1.945 178.546 176.600 0.001 0.000 0.997 92 E CA 1.256 57.651 56.400 -0.008 0.000 0.810 92 E CB -0.015 29.683 29.700 -0.003 0.000 0.738 92 E HN 0.241 nan 8.360 nan 0.000 0.467 93 Q N -0.347 119.456 119.800 0.006 0.000 2.020 93 Q HA -0.112 4.228 4.340 -0.000 0.000 0.202 93 Q C 2.124 178.132 176.000 0.013 0.000 0.982 93 Q CA 1.668 57.482 55.803 0.019 0.000 0.838 93 Q CB -0.632 28.126 28.738 0.034 0.000 0.899 93 Q HN 0.330 nan 8.270 nan 0.000 0.423 94 A N 0.903 123.727 122.820 0.006 0.000 1.873 94 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 94 A C 2.233 179.818 177.584 0.001 0.000 1.193 94 A CA 1.709 53.748 52.037 0.002 0.000 0.629 94 A CB -0.917 18.085 19.000 0.003 0.000 0.826 94 A HN 0.412 nan 8.150 nan 0.000 0.447 95 I N -1.105 119.464 120.570 -0.001 0.000 2.091 95 I HA -0.349 3.821 4.170 -0.000 0.000 0.239 95 I C 2.812 178.928 176.117 -0.002 0.000 1.061 95 I CA 2.044 63.342 61.300 -0.004 0.000 1.317 95 I CB -0.430 37.566 38.000 -0.005 0.000 1.031 95 I HN 0.288 nan 8.210 nan 0.000 0.401 96 R N 0.707 121.209 120.500 0.003 0.000 2.103 96 R HA -0.188 4.152 4.340 -0.000 0.000 0.242 96 R C 2.427 178.730 176.300 0.006 0.000 1.142 96 R CA 1.703 57.806 56.100 0.006 0.000 0.960 96 R CB -0.643 29.665 30.300 0.012 0.000 0.858 96 R HN 0.447 nan 8.270 nan 0.000 0.439 97 A N 0.801 123.625 122.820 0.006 0.000 1.940 97 A HA -0.145 4.175 4.320 -0.000 0.000 0.219 97 A C 2.130 179.711 177.584 -0.004 0.000 1.176 97 A CA 1.213 53.251 52.037 0.002 0.000 0.631 97 A CB -0.527 18.470 19.000 -0.005 0.000 0.814 97 A HN 0.203 nan 8.150 nan 0.000 0.446 98 L N -1.055 120.164 121.223 -0.006 0.000 1.988 98 L HA -0.264 4.076 4.340 -0.000 0.000 0.207 98 L C 2.938 179.803 176.870 -0.008 0.000 1.071 98 L CA 1.805 56.639 54.840 -0.009 0.000 0.744 98 L CB -0.817 41.235 42.059 -0.011 0.000 0.893 98 L HN 0.488 nan 8.230 nan 0.000 0.433 99 Q N -0.349 119.447 119.800 -0.007 0.000 2.156 99 Q HA -0.288 4.052 4.340 -0.000 0.000 0.211 99 Q C 2.100 178.098 176.000 -0.003 0.000 0.995 99 Q CA 2.019 57.819 55.803 -0.006 0.000 0.877 99 Q CB -0.345 28.391 28.738 -0.004 0.000 0.920 99 Q HN 0.609 nan 8.270 nan 0.000 0.416 100 A N 0.905 123.725 122.820 -0.001 0.000 1.861 100 A HA -0.190 4.130 4.320 -0.000 0.000 0.214 100 A C 2.022 179.605 177.584 -0.002 0.000 1.322 100 A CA 1.721 53.759 52.037 0.001 0.000 0.601 100 A CB -1.251 17.752 19.000 0.005 0.000 0.966 100 A HN 0.513 nan 8.150 nan 0.000 0.471 101 S N -1.506 114.191 115.700 -0.004 0.000 2.396 101 S HA -0.230 4.240 4.470 -0.000 0.000 0.476 101 S C 1.647 176.244 174.600 -0.005 0.000 1.048 101 S CA 3.159 61.355 58.200 -0.007 0.000 2.784 101 S CB -1.567 61.626 63.200 -0.012 0.000 2.036 101 S HN 2.222 nan 8.310 nan 0.000 0.520 102 G N 1.068 109.865 108.800 -0.005 0.000 3.645 102 G HA2 0.414 4.374 3.960 -0.000 0.000 0.122 102 G HA3 0.414 4.374 3.960 -0.000 0.000 0.122 102 G C -0.244 174.654 174.900 -0.004 0.000 1.252 102 G CA -0.297 44.801 45.100 -0.003 0.000 1.225 102 G HN 0.966 nan 8.290 nan 0.000 0.541 103 L N 1.975 123.195 121.223 -0.005 0.000 3.174 103 L HA -0.111 4.229 4.340 -0.000 0.000 0.362 103 L C 0.659 177.524 176.870 -0.008 0.000 1.188 103 L CA 0.459 55.295 54.840 -0.006 0.000 0.810 103 L CB 0.044 42.097 42.059 -0.011 0.000 1.129 103 L HN 0.528 nan 8.230 nan 0.000 0.615 104 Q N 3.062 122.857 119.800 -0.007 0.000 2.337 104 Q HA 0.283 4.623 4.340 -0.000 0.000 0.255 104 Q C -0.794 175.199 176.000 -0.013 0.000 0.997 104 Q CA -0.642 55.156 55.803 -0.008 0.000 0.925 104 Q CB 1.110 29.844 28.738 -0.006 0.000 1.212 104 Q HN 0.507 nan 8.270 nan 0.000 0.436 105 V N 6.589 126.494 119.914 -0.014 0.000 2.381 105 V HA -0.020 4.100 4.120 -0.000 0.000 0.257 105 V C 1.013 177.095 176.094 -0.020 0.000 1.057 105 V CA -0.086 62.202 62.300 -0.020 0.000 1.013 105 V CB 0.365 32.177 31.823 -0.019 0.000 1.069 105 V HN 0.785 nan 8.190 nan 0.000 0.484 106 K N 2.881 123.267 120.400 -0.024 0.000 2.147 106 K HA -0.016 4.304 4.320 -0.000 0.000 0.205 106 K C 0.797 177.383 176.600 -0.023 0.000 1.049 106 K CA 1.084 57.358 56.287 -0.022 0.000 0.936 106 K CB -0.026 32.460 32.500 -0.024 0.000 0.722 106 K HN 0.892 nan 8.250 nan 0.000 0.446 107 S N -1.021 114.661 115.700 -0.030 0.000 2.680 107 S HA 0.439 4.909 4.470 -0.000 0.000 0.284 107 S C -0.847 173.731 174.600 -0.036 0.000 1.055 107 S CA -1.126 57.057 58.200 -0.028 0.000 0.849 107 S CB 0.646 63.830 63.200 -0.026 0.000 1.068 107 S HN 0.028 nan 8.310 nan 0.000 0.453 108 I N 1.520 122.073 120.570 -0.028 0.000 2.493 108 I HA 0.794 4.964 4.170 -0.000 0.000 0.298 108 I C -0.940 175.164 176.117 -0.023 0.000 0.998 108 I CA -1.181 60.102 61.300 -0.029 0.000 1.137 108 I CB 1.984 39.973 38.000 -0.019 0.000 1.310 108 I HN 0.564 nan 8.210 nan 0.000 0.445 109 V N 3.930 123.830 119.914 -0.024 0.000 2.711 109 V HA 0.215 4.335 4.120 -0.000 0.000 0.304 109 V C -0.843 175.250 176.094 -0.001 0.000 1.097 109 V CA -0.702 61.590 62.300 -0.013 0.000 0.906 109 V CB 2.264 34.077 31.823 -0.017 0.000 1.015 109 V HN 0.718 nan 8.190 nan 0.000 0.427 110 D N 2.907 123.312 120.400 0.008 0.000 2.277 110 D HA 0.237 4.877 4.640 -0.000 0.000 0.249 110 D C -0.435 175.883 176.300 0.030 0.000 1.134 110 D CA 0.210 54.221 54.000 0.018 0.000 0.863 110 D CB 1.871 42.680 40.800 0.016 0.000 1.143 110 D HN 0.743 nan 8.370 nan 0.000 0.458 111 D N 2.336 122.764 120.400 0.046 0.000 2.673 111 D HA 0.079 4.719 4.640 -0.000 0.000 0.278 111 D C -0.619 175.717 176.300 0.061 0.000 1.393 111 D CA -0.267 53.768 54.000 0.058 0.000 0.805 111 D CB 0.382 41.230 40.800 0.080 0.000 1.110 111 D HN 0.147 nan 8.370 nan 0.000 0.476 112 T N 3.045 117.630 114.554 0.051 0.000 2.908 112 T HA 0.168 4.518 4.350 -0.000 0.000 0.301 112 T C -2.098 172.630 174.700 0.045 0.000 1.019 112 T CA -0.632 61.497 62.100 0.048 0.000 1.152 112 T CB 0.954 69.842 68.868 0.035 0.000 0.966 112 T HN 0.216 nan 8.240 nan 0.000 0.540 113 P HA 0.387 nan 4.420 nan 0.000 0.275 113 P C -1.031 176.290 177.300 0.036 0.000 1.228 113 P CA -0.425 62.693 63.100 0.030 0.000 0.786 113 P CB 1.027 32.733 31.700 0.011 0.000 0.927 114 V N 4.128 124.076 119.914 0.056 0.000 2.655 114 V HA 0.427 4.547 4.120 -0.000 0.000 0.301 114 V C -2.585 173.582 176.094 0.123 0.000 1.082 114 V CA -1.873 60.473 62.300 0.077 0.000 0.899 114 V CB 1.986 33.864 31.823 0.091 0.000 1.014 114 V HN 0.558 nan 8.190 nan 0.000 0.429 115 P HA 0.422 nan 4.420 nan 0.000 0.277 115 P C -0.717 176.746 177.300 0.271 0.000 1.240 115 P CA -0.110 63.049 63.100 0.099 0.000 0.798 115 P CB 0.730 32.451 31.700 0.035 0.000 0.979 116 H N 0.742 119.810 119.070 -0.004 0.000 2.704 116 H HA 0.255 4.811 4.556 -0.000 0.000 0.315 116 H C -0.061 175.266 175.328 -0.001 0.000 1.117 116 H CA -0.635 55.413 56.048 -0.001 0.000 1.129 116 H CB -1.449 28.313 29.762 -0.001 0.000 1.439 116 H HN 0.490 nan 8.280 nan 0.000 0.528 117 N N -0.141 118.627 118.700 0.113 0.000 2.520 117 N HA -0.121 4.619 4.740 -0.000 0.000 0.277 117 N C 0.496 176.032 175.510 0.043 0.000 1.292 117 N CA 0.366 53.451 53.050 0.059 0.000 0.634 117 N CB -0.558 37.957 38.487 0.046 0.000 0.903 117 N HN 0.658 nan 8.380 nan 0.000 0.537 118 G N 0.050 108.865 108.800 0.025 0.000 2.639 118 G HA2 0.214 4.174 3.960 -0.000 0.000 0.201 118 G HA3 0.214 4.174 3.960 -0.000 0.000 0.201 118 G C 0.152 175.054 174.900 0.002 0.000 1.260 118 G CA 0.410 45.516 45.100 0.009 0.000 0.749 118 G HN 0.534 nan 8.290 nan 0.000 0.611 119 C N 1.416 120.713 119.300 -0.005 0.000 2.341 119 C HA 0.674 5.134 4.460 -0.000 0.000 0.338 119 C C 0.684 175.673 174.990 -0.002 0.000 1.257 119 C CA -1.043 57.971 59.018 -0.007 0.000 1.883 119 C CB 0.839 28.568 27.740 -0.018 0.000 2.334 119 C HN 0.563 nan 8.230 nan 0.000 0.524 120 R N 4.339 124.843 120.500 0.005 0.000 2.458 120 R HA 0.161 4.501 4.340 -0.000 0.000 0.303 120 R C -1.886 174.424 176.300 0.017 0.000 1.013 120 R CA -0.338 55.771 56.100 0.016 0.000 1.026 120 R CB 0.256 30.568 30.300 0.019 0.000 0.948 120 R HN 0.580 nan 8.270 nan 0.000 0.417 121 P HA 0.066 nan 4.420 nan 0.000 0.274 121 P C -1.065 176.292 177.300 0.095 0.000 1.237 121 P CA -0.336 62.783 63.100 0.031 0.000 0.793 121 P CB 0.592 32.320 31.700 0.047 0.000 0.977 122 K N 0.843 121.325 120.400 0.137 0.000 2.380 122 K HA 0.016 4.336 4.320 -0.000 0.000 0.267 122 K C 1.324 178.040 176.600 0.194 0.000 0.990 122 K CA -0.516 55.870 56.287 0.166 0.000 0.946 122 K CB 0.558 33.177 32.500 0.198 0.000 0.937 122 K HN 0.336 nan 8.250 nan 0.000 0.491 123 K N 2.248 122.711 120.400 0.105 0.000 2.071 123 K HA -0.338 3.982 4.320 -0.000 0.000 0.217 123 K C 1.907 178.528 176.600 0.036 0.000 1.054 123 K CA 2.413 58.736 56.287 0.060 0.000 0.937 123 K CB -0.125 32.391 32.500 0.027 0.000 0.719 123 K HN 0.668 nan 8.250 nan 0.000 0.454 124 K N -0.768 119.636 120.400 0.007 0.000 2.374 124 K HA -0.186 4.134 4.320 -0.000 0.000 0.202 124 K C 0.573 176.898 176.600 -0.457 0.000 1.044 124 K CA 1.713 57.866 56.287 -0.222 0.000 0.933 124 K CB -0.064 32.279 32.500 -0.262 0.000 0.745 124 K HN 0.275 nan 8.250 nan 0.000 0.474 125 F N -0.626 119.322 119.950 -0.003 0.000 2.746 125 F HA 0.294 4.821 4.527 -0.000 0.000 0.320 125 F C 1.168 176.968 175.800 -0.000 0.000 1.097 125 F CA -0.751 57.248 58.000 -0.002 0.000 1.195 125 F CB 0.392 39.396 39.000 0.007 0.000 1.056 125 F HN -0.204 nan 8.300 nan 0.000 0.562 126 R N 0.292 120.871 120.500 0.131 0.000 2.225 126 R HA 0.215 4.555 4.340 -0.000 0.000 0.139 126 R C 0.493 176.819 176.300 0.043 0.000 0.745 126 R CA -0.642 55.507 56.100 0.082 0.000 1.634 126 R CB -0.094 30.241 30.300 0.059 0.000 1.019 126 R HN -0.270 nan 8.270 nan 0.000 0.629 127 K N -0.340 120.075 120.400 0.026 0.000 3.077 127 K HA -0.222 4.098 4.320 -0.000 0.000 0.264 127 K C -0.270 176.338 176.600 0.014 0.000 1.008 127 K CA 0.895 57.189 56.287 0.011 0.000 0.740 127 K CB -1.369 31.127 32.500 -0.005 0.000 1.273 127 K HN 0.692 nan 8.250 nan 0.000 0.477 128 A N -0.224 122.611 122.820 0.024 0.000 2.185 128 A HA 0.615 4.935 4.320 -0.000 0.000 0.208 128 A C 0.500 178.096 177.584 0.020 0.000 2.237 128 A CA 1.331 53.383 52.037 0.025 0.000 1.587 128 A CB -0.166 18.858 19.000 0.041 0.000 1.091 128 A HN 1.112 nan 8.150 nan 0.000 0.449 129 S N 0.000 115.714 115.700 0.023 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 0.018 0.000 1.107 129 S CB 0.000 63.209 63.200 0.015 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517