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 1hnw_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 0.000 176.375 176.600 -0.376 0.000 0.988 11 K CA 0.000 56.022 56.287 -0.442 0.000 0.838 11 K CB 0.000 32.322 32.500 -0.296 0.000 1.064 12 R N 0.118 120.462 120.500 -0.261 0.000 2.554 12 R HA 0.029 4.369 4.340 -0.000 0.000 0.121 12 R C -0.901 175.389 176.300 -0.016 0.000 0.888 12 R CA -0.368 55.675 56.100 -0.096 0.000 2.274 12 R CB 0.505 30.800 30.300 -0.008 0.000 1.574 12 R HN 0.236 nan 8.270 nan 0.000 0.511 13 Q N 0.615 120.418 119.800 0.006 0.000 2.387 13 Q HA -0.110 4.230 4.340 -0.000 0.000 0.342 13 Q C 0.361 176.402 176.000 0.068 0.000 1.318 13 Q CA 0.573 56.401 55.803 0.043 0.000 0.909 13 Q CB -1.763 26.982 28.738 0.012 0.000 1.032 13 Q HN 0.251 nan 8.270 nan 0.000 0.308 14 V N -0.168 119.809 119.914 0.106 0.000 3.085 14 V HA 0.150 4.270 4.120 -0.000 0.000 0.245 14 V C 1.750 177.880 176.094 0.060 0.000 1.114 14 V CA 1.953 64.306 62.300 0.089 0.000 1.108 14 V CB -0.116 31.776 31.823 0.114 0.000 0.798 14 V HN 1.031 nan 8.190 nan 0.000 0.471 15 A N 0.624 123.479 122.820 0.059 0.000 1.344 15 A HA -0.287 4.034 4.320 -0.000 0.000 0.222 15 A C 1.062 178.666 177.584 0.032 0.000 0.391 15 A CA 1.716 53.776 52.037 0.040 0.000 1.096 15 A CB -2.046 16.972 19.000 0.031 0.000 1.468 15 A HN 1.300 nan 8.150 nan 0.000 0.722 16 S N -0.950 114.769 115.700 0.031 0.000 2.542 16 S HA 0.885 5.355 4.470 -0.000 0.000 0.293 16 S C 0.144 174.760 174.600 0.027 0.000 1.089 16 S CA 0.665 58.879 58.200 0.023 0.000 0.961 16 S CB 1.813 65.024 63.200 0.017 0.000 1.062 16 S HN 2.591 nan 8.310 nan 0.000 0.483 17 G N 1.097 109.909 108.800 0.020 0.000 2.348 17 G HA2 0.513 4.473 3.960 -0.000 0.000 0.296 17 G HA3 0.513 4.473 3.960 -0.000 0.000 0.296 17 G C -1.893 173.016 174.900 0.015 0.000 1.258 17 G CA -1.060 44.056 45.100 0.026 0.000 0.868 17 G HN 0.732 nan 8.290 nan 0.000 0.488 18 R N -0.522 120.000 120.500 0.037 0.000 2.536 18 R HA 0.756 5.096 4.340 -0.000 0.000 0.279 18 R C -0.117 176.204 176.300 0.035 0.000 1.001 18 R CA 0.177 56.278 56.100 0.001 0.000 1.027 18 R CB 1.841 32.159 30.300 0.029 0.000 1.096 18 R HN 0.871 nan 8.270 nan 0.000 0.502 19 A N 2.610 125.397 122.820 -0.055 0.000 2.363 19 A HA 0.440 4.760 4.320 -0.000 0.000 0.296 19 A C -1.511 176.052 177.584 -0.035 0.000 1.237 19 A CA -0.524 51.520 52.037 0.013 0.000 0.773 19 A CB 0.360 19.354 19.000 -0.009 0.000 1.153 19 A HN 0.656 nan 8.150 nan 0.000 0.473 20 Y N 2.235 122.547 120.300 0.020 0.000 2.326 20 Y HA 0.521 5.071 4.550 -0.000 0.000 0.337 20 Y C 0.262 176.191 175.900 0.048 0.000 1.023 20 Y CA -0.297 57.820 58.100 0.030 0.000 1.143 20 Y CB 1.376 39.850 38.460 0.023 0.000 1.183 20 Y HN 0.508 nan 8.280 nan 0.000 0.485 21 I N 3.964 124.636 120.570 0.169 0.000 2.355 21 I HA 0.160 4.330 4.170 -0.000 0.000 0.288 21 I C -0.751 175.463 176.117 0.162 0.000 0.999 21 I CA -0.733 60.646 61.300 0.132 0.000 1.163 21 I CB 1.076 39.109 38.000 0.055 0.000 1.316 21 I HN 0.605 nan 8.210 nan 0.000 0.454 22 H N 6.383 125.494 119.070 0.068 0.000 2.700 22 H HA 0.646 5.202 4.556 -0.000 0.000 0.269 22 H C -0.424 174.919 175.328 0.024 0.000 1.222 22 H CA -0.379 55.698 56.048 0.048 0.000 1.254 22 H CB 0.677 30.464 29.762 0.043 0.000 1.413 22 H HN 0.725 nan 8.280 nan 0.000 0.507 23 A N 3.678 126.324 122.820 -0.290 0.000 2.302 23 A HA 0.666 4.986 4.320 -0.000 0.000 0.285 23 A C -0.302 177.024 177.584 -0.429 0.000 1.105 23 A CA 0.122 51.982 52.037 -0.296 0.000 0.816 23 A CB 0.394 19.276 19.000 -0.195 0.000 1.067 23 A HN 0.907 nan 8.150 nan 0.000 0.489 24 S N -0.095 115.409 115.700 -0.327 0.000 2.578 24 S HA 0.422 4.892 4.470 -0.000 0.000 0.272 24 S C -0.439 174.027 174.600 -0.224 0.000 1.145 24 S CA -0.514 57.539 58.200 -0.245 0.000 0.835 24 S CB -0.019 63.096 63.200 -0.141 0.000 1.104 24 S HN 0.528 nan 8.310 nan 0.000 0.458 25 Y N 1.274 121.575 120.300 0.001 0.000 2.680 25 Y HA 0.210 4.760 4.550 0.000 0.000 0.303 25 Y C 1.889 177.802 175.900 0.022 0.000 1.166 25 Y CA 0.402 58.508 58.100 0.010 0.000 1.344 25 Y CB -0.132 38.334 38.460 0.010 0.000 1.002 25 Y HN 0.598 nan 8.280 nan 0.000 0.537 26 N N 0.226 118.993 118.700 0.112 0.000 2.171 26 N HA 0.057 4.797 4.740 -0.000 0.000 0.212 26 N C -0.909 174.646 175.510 0.075 0.000 1.184 26 N CA 0.271 53.382 53.050 0.101 0.000 0.888 26 N CB 0.286 38.843 38.487 0.117 0.000 1.038 26 N HN 0.406 nan 8.380 nan 0.000 0.517 27 N N -1.283 117.445 118.700 0.048 0.000 7.043 27 N HA -0.104 4.636 4.740 -0.000 0.000 0.102 27 N C -1.572 173.964 175.510 0.043 0.000 0.926 27 N CA -0.088 52.998 53.050 0.060 0.000 1.176 27 N CB -0.297 38.247 38.487 0.095 0.000 1.354 27 N HN -0.218 nan 8.380 nan 0.000 1.075 28 T N 2.919 117.497 114.554 0.040 0.000 2.847 28 T HA 0.687 5.037 4.350 -0.000 0.000 0.279 28 T C 0.067 174.834 174.700 0.112 0.000 0.984 28 T CA -0.427 61.694 62.100 0.035 0.000 0.988 28 T CB 0.591 69.468 68.868 0.015 0.000 1.040 28 T HN 0.676 nan 8.240 nan 0.000 0.528 29 I N 0.720 121.378 120.570 0.147 0.000 2.710 29 I HA 0.347 4.517 4.170 -0.000 0.000 0.283 29 I C -1.804 174.434 176.117 0.200 0.000 1.355 29 I CA -0.796 60.626 61.300 0.205 0.000 1.094 29 I CB 0.901 39.050 38.000 0.249 0.000 1.365 29 I HN 0.380 nan 8.210 nan 0.000 0.435 30 V N 4.935 124.956 119.914 0.178 0.000 2.472 30 V HA 0.619 4.739 4.120 -0.000 0.000 0.290 30 V C 0.189 176.401 176.094 0.197 0.000 1.037 30 V CA -0.367 62.028 62.300 0.158 0.000 0.908 30 V CB 1.458 33.338 31.823 0.094 0.000 0.985 30 V HN 0.749 nan 8.190 nan 0.000 0.454 31 T N 5.886 120.553 114.554 0.189 0.000 2.847 31 T HA 0.535 4.885 4.350 -0.000 0.000 0.291 31 T C -0.375 174.425 174.700 0.166 0.000 0.998 31 T CA -0.251 61.957 62.100 0.181 0.000 0.967 31 T CB 0.690 69.613 68.868 0.092 0.000 0.954 31 T HN 0.403 nan 8.240 nan 0.000 0.441 32 I N 3.237 123.873 120.570 0.109 0.000 2.365 32 I HA 0.428 4.598 4.170 -0.000 0.000 0.291 32 I C 0.854 177.004 176.117 0.055 0.000 1.004 32 I CA -0.347 60.998 61.300 0.076 0.000 1.311 32 I CB 1.129 39.132 38.000 0.004 0.000 1.401 32 I HN 0.529 nan 8.210 nan 0.000 0.491 33 T N 3.817 118.431 114.554 0.099 0.000 2.858 33 T HA 0.445 4.795 4.350 -0.000 0.000 0.285 33 T C -0.640 174.097 174.700 0.062 0.000 1.052 33 T CA -0.603 61.541 62.100 0.073 0.000 1.009 33 T CB 1.753 70.692 68.868 0.119 0.000 1.241 33 T HN 0.686 nan 8.240 nan 0.000 0.542 34 D N 0.674 121.107 120.400 0.055 0.000 2.411 34 D HA 0.339 4.979 4.640 -0.000 0.000 0.251 34 D C -1.991 174.346 176.300 0.061 0.000 1.201 34 D CA -1.926 52.107 54.000 0.055 0.000 0.996 34 D CB -0.346 40.487 40.800 0.056 0.000 1.101 34 D HN 0.183 nan 8.370 nan 0.000 0.504 35 P HA -0.062 nan 4.420 nan 0.000 0.225 35 P C -0.431 176.898 177.300 0.047 0.000 1.141 35 P CA 1.367 64.493 63.100 0.043 0.000 0.774 35 P CB -0.010 31.710 31.700 0.033 0.000 0.760 36 D N -4.445 115.987 120.400 0.053 0.000 2.651 36 D HA 0.247 4.887 4.640 -0.000 0.000 0.280 36 D C 1.178 177.510 176.300 0.053 0.000 1.496 36 D CA 0.004 54.034 54.000 0.050 0.000 0.792 36 D CB -0.206 40.614 40.800 0.034 0.000 1.144 36 D HN 0.121 nan 8.370 nan 0.000 0.470 37 G N 0.570 109.414 108.800 0.074 0.000 2.339 37 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.209 37 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.209 37 G C -0.160 174.737 174.900 -0.005 0.000 1.015 37 G CA -0.447 44.681 45.100 0.046 0.000 0.635 37 G HN 0.362 nan 8.290 nan 0.000 0.499 38 N N 4.134 122.838 118.700 0.005 0.000 2.416 38 N HA 0.461 5.201 4.740 -0.000 0.000 0.265 38 N C -2.331 173.178 175.510 -0.003 0.000 1.195 38 N CA -0.612 52.433 53.050 -0.008 0.000 0.943 38 N CB 1.104 39.597 38.487 0.009 0.000 1.115 38 N HN 0.287 nan 8.380 nan 0.000 0.481 39 P HA -0.082 nan 4.420 nan 0.000 0.261 39 P C 0.262 177.548 177.300 -0.023 0.000 1.183 39 P CA 0.370 63.458 63.100 -0.021 0.000 0.761 39 P CB 0.853 32.529 31.700 -0.040 0.000 0.785 40 I N 2.172 122.690 120.570 -0.086 0.000 2.364 40 I HA -0.024 4.146 4.170 -0.000 0.000 0.241 40 I C 1.453 177.392 176.117 -0.297 0.000 1.082 40 I CA 1.500 62.628 61.300 -0.286 0.000 1.401 40 I CB -0.056 37.658 38.000 -0.476 0.000 1.126 40 I HN 0.464 nan 8.210 nan 0.000 0.429 41 T N -1.988 112.464 114.554 -0.170 0.000 2.841 41 T HA 0.430 4.780 4.350 -0.000 0.000 0.296 41 T C -1.789 172.985 174.700 0.124 0.000 1.166 41 T CA -0.753 61.309 62.100 -0.063 0.000 1.007 41 T CB 2.276 71.038 68.868 -0.176 0.000 1.253 41 T HN 0.348 nan 8.240 nan 0.000 0.511 42 W N 0.202 121.458 121.300 -0.073 0.000 3.573 42 W HA 0.733 5.393 4.660 0.000 0.000 0.306 42 W C -1.717 174.781 176.519 -0.036 0.000 1.227 42 W CA -0.965 56.352 57.345 -0.047 0.000 1.212 42 W CB 0.866 30.299 29.460 -0.044 0.000 1.331 42 W HN 0.894 nan 8.180 nan 0.000 0.524 43 S N 1.496 117.198 115.700 0.003 0.000 2.745 43 S HA 0.879 5.349 4.470 -0.000 0.000 0.306 43 S C -0.603 174.052 174.600 0.092 0.000 1.137 43 S CA 0.225 58.314 58.200 -0.185 0.000 0.900 43 S CB 1.716 64.826 63.200 -0.150 0.000 1.176 43 S HN 1.211 nan 8.310 nan 0.000 0.520 44 S N -0.595 115.115 115.700 0.017 0.000 2.663 44 S HA 0.442 4.912 4.470 -0.000 0.000 0.264 44 S C 0.872 175.503 174.600 0.051 0.000 1.112 44 S CA -0.082 58.189 58.200 0.119 0.000 0.823 44 S CB 0.314 63.687 63.200 0.287 0.000 1.111 44 S HN 1.138 nan 8.310 nan 0.000 0.476 45 G N 0.414 109.268 108.800 0.089 0.000 2.432 45 G HA2 0.162 4.122 3.960 -0.000 0.000 0.219 45 G HA3 0.162 4.122 3.960 -0.000 0.000 0.219 45 G C 1.252 176.207 174.900 0.091 0.000 1.135 45 G CA 1.157 46.317 45.100 0.099 0.000 0.767 45 G HN 1.308 nan 8.290 nan 0.000 0.550 46 G N 0.664 109.525 108.800 0.102 0.000 2.464 46 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.214 46 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.214 46 G C 1.761 176.672 174.900 0.018 0.000 1.218 46 G CA 1.275 46.429 45.100 0.089 0.000 0.794 46 G HN 0.267 nan 8.290 nan 0.000 0.542 47 V N 1.491 121.388 119.914 -0.027 0.000 2.313 47 V HA -0.228 3.892 4.120 -0.000 0.000 0.261 47 V C 1.579 177.588 176.094 -0.141 0.000 1.096 47 V CA 1.483 63.688 62.300 -0.158 0.000 1.090 47 V CB -0.556 31.079 31.823 -0.313 0.000 0.683 47 V HN 0.302 nan 8.190 nan 0.000 0.452 48 I N -1.167 119.320 120.570 -0.138 0.000 2.566 48 I HA 0.499 4.669 4.170 -0.000 0.000 0.303 48 I C 1.769 177.780 176.117 -0.176 0.000 0.983 48 I CA 0.193 61.380 61.300 -0.190 0.000 1.235 48 I CB 0.998 38.831 38.000 -0.278 0.000 1.386 48 I HN 0.207 nan 8.210 nan 0.000 0.494 49 G N 4.663 113.351 108.800 -0.187 0.000 3.824 49 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.280 49 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.280 49 G C 0.431 175.364 174.900 0.054 0.000 0.963 49 G CA 0.596 45.638 45.100 -0.097 0.000 0.865 49 G HN 0.687 nan 8.290 nan 0.000 1.379 50 Y N 1.137 121.449 120.300 0.020 0.000 2.979 50 Y HA -0.164 4.386 4.550 0.000 0.000 0.386 50 Y C 1.882 177.799 175.900 0.029 0.000 1.145 50 Y CA 0.714 58.832 58.100 0.030 0.000 1.575 50 Y CB 0.195 38.674 38.460 0.031 0.000 1.032 50 Y HN 0.307 nan 8.280 nan 0.000 0.559 51 K N 2.399 122.915 120.400 0.193 0.000 2.350 51 K HA 0.109 4.429 4.320 -0.000 0.000 0.196 51 K C 1.454 178.106 176.600 0.087 0.000 1.084 51 K CA 0.710 57.067 56.287 0.117 0.000 0.967 51 K CB 0.723 33.276 32.500 0.088 0.000 0.950 51 K HN 0.834 nan 8.250 nan 0.000 0.512 52 G N -0.438 108.401 108.800 0.065 0.000 2.449 52 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.192 52 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.192 52 G C 1.090 176.010 174.900 0.034 0.000 1.776 52 G CA 0.161 45.290 45.100 0.048 0.000 0.699 52 G HN 0.109 nan 8.290 nan 0.000 0.745 53 S N 0.419 116.125 115.700 0.010 0.000 2.345 53 S HA -0.089 4.381 4.470 -0.000 0.000 0.220 53 S C 2.570 177.152 174.600 -0.031 0.000 1.031 53 S CA 1.607 59.806 58.200 -0.002 0.000 0.996 53 S CB -0.293 62.900 63.200 -0.013 0.000 0.882 53 S HN 0.316 nan 8.310 nan 0.000 0.445 54 R N 1.522 121.961 120.500 -0.102 0.000 2.139 54 R HA -0.105 4.235 4.340 -0.000 0.000 0.243 54 R C 2.246 178.477 176.300 -0.115 0.000 1.145 54 R CA 1.135 57.085 56.100 -0.249 0.000 0.976 54 R CB -0.871 29.053 30.300 -0.627 0.000 0.866 54 R HN 0.473 nan 8.270 nan 0.000 0.449 55 K N 0.556 120.974 120.400 0.030 0.000 2.127 55 K HA -0.158 4.162 4.320 -0.000 0.000 0.208 55 K C 2.152 178.810 176.600 0.098 0.000 1.047 55 K CA 1.776 58.143 56.287 0.132 0.000 0.927 55 K CB -0.343 32.228 32.500 0.118 0.000 0.716 55 K HN 0.373 nan 8.250 nan 0.000 0.450 56 G N 0.278 109.112 108.800 0.056 0.000 2.434 56 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.214 56 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.214 56 G C 0.466 175.387 174.900 0.036 0.000 1.202 56 G CA 0.737 45.863 45.100 0.044 0.000 0.788 56 G HN 0.407 nan 8.290 nan 0.000 0.539 57 T N 2.319 116.891 114.554 0.030 0.000 2.672 57 T HA -0.077 4.273 4.350 -0.000 0.000 0.249 57 T C -0.423 174.321 174.700 0.073 0.000 1.012 57 T CA 0.412 62.538 62.100 0.044 0.000 1.158 57 T CB 0.763 69.650 68.868 0.032 0.000 1.045 57 T HN 0.120 nan 8.240 nan 0.000 0.452 58 P HA -0.134 nan 4.420 nan 0.000 0.218 58 P C 1.175 178.553 177.300 0.130 0.000 1.149 58 P CA 1.119 64.263 63.100 0.074 0.000 0.817 58 P CB -0.127 31.611 31.700 0.063 0.000 0.785 59 Y N 1.925 122.262 120.300 0.063 0.000 2.097 59 Y HA -0.160 4.390 4.550 -0.000 0.000 0.282 59 Y C 2.616 178.607 175.900 0.152 0.000 1.152 59 Y CA 1.390 59.551 58.100 0.103 0.000 1.136 59 Y CB -1.350 37.189 38.460 0.132 0.000 0.975 59 Y HN -0.051 nan 8.280 nan 0.000 0.498 60 A N 0.940 123.826 122.820 0.110 0.000 1.869 60 A HA -0.259 4.061 4.320 -0.000 0.000 0.218 60 A C 2.545 180.085 177.584 -0.073 0.000 1.203 60 A CA 2.917 54.992 52.037 0.062 0.000 0.638 60 A CB -1.778 17.391 19.000 0.282 0.000 0.831 60 A HN 0.719 nan 8.150 nan 0.000 0.450 61 A N -1.029 121.787 122.820 -0.007 0.000 1.985 61 A HA -0.361 3.959 4.320 -0.000 0.000 0.223 61 A C 2.199 179.748 177.584 -0.059 0.000 1.189 61 A CA 2.457 54.482 52.037 -0.020 0.000 0.658 61 A CB -0.746 18.251 19.000 -0.005 0.000 0.820 61 A HN 0.763 nan 8.150 nan 0.000 0.464 62 Q N -0.541 119.202 119.800 -0.095 0.000 1.967 62 Q HA -0.125 4.215 4.340 -0.000 0.000 0.202 62 Q C 2.072 177.973 176.000 -0.164 0.000 0.985 62 Q CA 1.653 57.391 55.803 -0.108 0.000 0.839 62 Q CB -0.273 28.411 28.738 -0.090 0.000 0.906 62 Q HN 0.682 nan 8.270 nan 0.000 0.423 63 L N 0.365 121.404 121.223 -0.308 0.000 2.129 63 L HA -0.236 4.104 4.340 -0.000 0.000 0.212 63 L C 2.529 179.288 176.870 -0.185 0.000 1.087 63 L CA 1.076 55.745 54.840 -0.285 0.000 0.757 63 L CB -0.689 41.108 42.059 -0.436 0.000 0.896 63 L HN 0.358 nan 8.230 nan 0.000 0.434 64 A N -0.025 122.707 122.820 -0.147 0.000 1.872 64 A HA -0.058 4.262 4.320 -0.000 0.000 0.214 64 A C 2.587 180.132 177.584 -0.065 0.000 1.187 64 A CA 1.409 53.390 52.037 -0.094 0.000 0.614 64 A CB -0.607 18.369 19.000 -0.040 0.000 0.826 64 A HN 0.368 nan 8.150 nan 0.000 0.442 65 A N 0.066 122.855 122.820 -0.052 0.000 1.908 65 A HA -0.086 4.234 4.320 -0.000 0.000 0.218 65 A C 2.181 179.741 177.584 -0.041 0.000 1.181 65 A CA 1.603 53.622 52.037 -0.031 0.000 0.627 65 A CB -0.667 18.318 19.000 -0.024 0.000 0.818 65 A HN 0.482 nan 8.150 nan 0.000 0.445 66 L N -0.592 120.596 121.223 -0.059 0.000 1.948 66 L HA -0.211 4.129 4.340 -0.000 0.000 0.212 66 L C 2.591 179.423 176.870 -0.063 0.000 1.074 66 L CA 1.903 56.710 54.840 -0.056 0.000 0.753 66 L CB -0.947 41.074 42.059 -0.064 0.000 0.888 66 L HN 0.508 nan 8.230 nan 0.000 0.432 67 D N 0.388 120.736 120.400 -0.087 0.000 2.172 67 D HA -0.255 4.385 4.640 -0.000 0.000 0.196 67 D C 2.009 178.251 176.300 -0.096 0.000 0.999 67 D CA 1.717 55.657 54.000 -0.100 0.000 0.856 67 D CB 0.297 41.016 40.800 -0.136 0.000 0.934 67 D HN 0.346 nan 8.370 nan 0.000 0.453 68 A N 1.025 123.796 122.820 -0.082 0.000 1.883 68 A HA -0.060 4.260 4.320 -0.000 0.000 0.217 68 A C 2.506 180.058 177.584 -0.052 0.000 1.186 68 A CA 2.719 54.719 52.037 -0.063 0.000 0.624 68 A CB -0.941 18.048 19.000 -0.018 0.000 0.822 68 A HN 0.382 nan 8.150 nan 0.000 0.444 69 A N -0.331 122.465 122.820 -0.039 0.000 1.873 69 A HA -0.121 4.199 4.320 -0.000 0.000 0.215 69 A C 2.096 179.663 177.584 -0.028 0.000 1.186 69 A CA 1.749 53.769 52.037 -0.028 0.000 0.616 69 A CB -0.472 18.517 19.000 -0.020 0.000 0.823 69 A HN 0.543 nan 8.150 nan 0.000 0.442 70 K N 0.093 120.473 120.400 -0.033 0.000 2.020 70 K HA -0.196 4.124 4.320 -0.000 0.000 0.212 70 K C 2.046 178.635 176.600 -0.019 0.000 1.050 70 K CA 1.899 58.171 56.287 -0.025 0.000 0.929 70 K CB -0.253 32.225 32.500 -0.036 0.000 0.714 70 K HN 0.396 nan 8.250 nan 0.000 0.443 71 K N 0.296 120.671 120.400 -0.042 0.000 2.152 71 K HA -0.141 4.179 4.320 -0.000 0.000 0.206 71 K C 2.158 178.744 176.600 -0.023 0.000 1.048 71 K CA 1.273 57.537 56.287 -0.037 0.000 0.933 71 K CB -0.133 32.312 32.500 -0.092 0.000 0.721 71 K HN 0.192 nan 8.250 nan 0.000 0.447 72 A N 0.965 123.756 122.820 -0.048 0.000 1.970 72 A HA -0.072 4.248 4.320 -0.000 0.000 0.216 72 A C 2.003 179.606 177.584 0.033 0.000 1.170 72 A CA 0.883 52.887 52.037 -0.056 0.000 0.645 72 A CB -0.220 18.747 19.000 -0.056 0.000 0.816 72 A HN 0.114 nan 8.150 nan 0.000 0.447 73 M N -0.131 119.489 119.600 0.033 0.000 2.358 73 M HA -0.104 4.376 4.480 -0.000 0.000 0.264 73 M C 2.353 178.703 176.300 0.083 0.000 1.064 73 M CA 1.299 56.627 55.300 0.047 0.000 1.093 73 M CB -1.468 31.146 32.600 0.025 0.000 1.401 73 M HN 0.495 nan 8.290 nan 0.000 0.440 74 A N -0.240 122.654 122.820 0.124 0.000 1.858 74 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 74 A C 1.448 179.156 177.584 0.207 0.000 1.190 74 A CA 1.322 53.456 52.037 0.161 0.000 0.617 74 A CB -1.059 18.074 19.000 0.222 0.000 0.827 74 A HN 0.458 nan 8.150 nan 0.000 0.443 75 Y N 0.505 120.806 120.300 0.002 0.000 2.473 75 Y HA 0.324 4.874 4.550 0.000 0.000 0.329 75 Y C 1.727 177.631 175.900 0.006 0.000 1.207 75 Y CA -0.320 57.784 58.100 0.006 0.000 1.266 75 Y CB -1.133 37.334 38.460 0.012 0.000 1.091 75 Y HN 0.462 nan 8.280 nan 0.000 0.501 76 G N 0.200 109.085 108.800 0.141 0.000 2.305 76 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.287 76 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.287 76 G C 0.358 175.302 174.900 0.073 0.000 1.036 76 G CA -0.182 44.967 45.100 0.081 0.000 0.887 76 G HN 0.113 nan 8.290 nan 0.000 0.505 77 M N -0.901 118.744 119.600 0.075 0.000 2.245 77 M HA 0.250 4.730 4.480 -0.000 0.000 0.330 77 M C 1.373 177.692 176.300 0.031 0.000 1.098 77 M CA 0.845 56.174 55.300 0.048 0.000 1.172 77 M CB 0.922 33.540 32.600 0.030 0.000 1.467 77 M HN 0.543 nan 8.290 nan 0.000 0.454 78 Q N 0.034 119.848 119.800 0.023 0.000 2.486 78 Q HA 0.134 4.474 4.340 -0.000 0.000 0.204 78 Q C -0.206 175.800 176.000 0.010 0.000 0.736 78 Q CA -0.015 55.798 55.803 0.016 0.000 0.933 78 Q CB 0.748 29.496 28.738 0.016 0.000 1.308 78 Q HN 0.711 nan 8.270 nan 0.000 0.469 79 S N 0.974 116.680 115.700 0.010 0.000 2.454 79 S HA 0.654 5.124 4.470 -0.000 0.000 0.306 79 S C -0.852 173.749 174.600 0.002 0.000 1.100 79 S CA -0.460 57.742 58.200 0.004 0.000 1.087 79 S CB 1.243 64.445 63.200 0.005 0.000 1.019 79 S HN 0.085 nan 8.310 nan 0.000 0.480 80 V N 3.578 123.488 119.914 -0.006 0.000 2.971 80 V HA 0.498 4.618 4.120 -0.000 0.000 0.309 80 V C -1.410 174.667 176.094 -0.028 0.000 1.130 80 V CA -1.086 61.206 62.300 -0.013 0.000 0.964 80 V CB 2.369 34.186 31.823 -0.011 0.000 1.029 80 V HN 0.854 nan 8.190 nan 0.000 0.427 81 D N 1.589 121.961 120.400 -0.046 0.000 2.392 81 D HA 0.539 5.179 4.640 -0.000 0.000 0.228 81 D C -0.376 175.853 176.300 -0.119 0.000 1.074 81 D CA -0.197 53.759 54.000 -0.072 0.000 0.838 81 D CB 1.856 42.611 40.800 -0.077 0.000 1.067 81 D HN 0.353 nan 8.370 nan 0.000 0.511 82 V N 3.370 123.224 119.914 -0.101 0.000 2.649 82 V HA 0.383 4.503 4.120 -0.000 0.000 0.292 82 V C 0.380 176.377 176.094 -0.161 0.000 1.055 82 V CA -0.382 61.848 62.300 -0.116 0.000 1.023 82 V CB 0.918 32.702 31.823 -0.064 0.000 0.992 82 V HN 0.469 nan 8.190 nan 0.000 0.480 83 I N 4.443 124.889 120.570 -0.207 0.000 2.497 83 I HA 0.353 4.523 4.170 -0.000 0.000 0.284 83 I C -0.542 175.530 176.117 -0.074 0.000 1.060 83 I CA -0.700 60.479 61.300 -0.202 0.000 1.071 83 I CB 1.909 39.639 38.000 -0.450 0.000 1.216 83 I HN 0.396 nan 8.210 nan 0.000 0.442 84 V N 4.037 123.934 119.914 -0.028 0.000 2.567 84 V HA 0.630 4.750 4.120 -0.000 0.000 0.289 84 V C 0.098 176.215 176.094 0.038 0.000 1.049 84 V CA -0.640 61.666 62.300 0.010 0.000 0.969 84 V CB 1.281 33.100 31.823 -0.007 0.000 0.995 84 V HN 0.658 nan 8.190 nan 0.000 0.471 85 R N 2.478 123.015 120.500 0.061 0.000 2.532 85 R HA 0.664 5.004 4.340 -0.000 0.000 0.297 85 R C 0.200 176.511 176.300 0.018 0.000 0.984 85 R CA 0.115 56.265 56.100 0.084 0.000 0.884 85 R CB 1.779 32.191 30.300 0.185 0.000 1.182 85 R HN 1.482 nan 8.270 nan 0.000 0.442 86 G N 1.584 110.394 108.800 0.015 0.000 2.755 86 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.686 86 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.686 86 G C -0.735 174.127 174.900 -0.063 0.000 1.427 86 G CA -0.782 44.304 45.100 -0.023 0.000 0.873 86 G HN 0.465 nan 8.290 nan 0.000 0.580 87 T N 0.814 115.338 114.554 -0.049 0.000 2.859 87 T HA 0.902 5.252 4.350 -0.000 0.000 0.281 87 T C 0.745 175.212 174.700 -0.389 0.000 1.005 87 T CA 0.614 62.652 62.100 -0.103 0.000 1.025 87 T CB 1.752 70.645 68.868 0.042 0.000 0.977 87 T HN 2.154 nan 8.240 nan 0.000 0.458 88 G N 0.166 108.629 108.800 -0.561 0.000 2.368 88 G HA2 0.517 4.477 3.960 -0.000 0.000 0.293 88 G HA3 0.517 4.477 3.960 -0.000 0.000 0.293 88 G C -0.785 173.775 174.900 -0.566 0.000 1.467 88 G CA -0.408 44.072 45.100 -1.034 0.000 0.804 88 G HN 0.849 nan 8.290 nan 0.000 0.535 89 A N -0.132 122.391 122.820 -0.494 0.000 2.858 89 A HA 0.512 4.832 4.320 -0.000 0.000 0.290 89 A C 1.547 179.070 177.584 -0.103 0.000 1.683 89 A CA 1.850 53.793 52.037 -0.156 0.000 1.180 89 A CB -1.236 17.737 19.000 -0.045 0.000 0.954 89 A HN 2.761 nan 8.150 nan 0.000 0.592 90 G N 1.281 110.031 108.800 -0.083 0.000 2.940 90 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.273 90 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.273 90 G C 0.304 175.167 174.900 -0.062 0.000 1.030 90 G CA 0.262 45.335 45.100 -0.044 0.000 1.066 90 G HN 1.076 nan 8.290 nan 0.000 0.466 91 R N 0.972 121.436 120.500 -0.060 0.000 2.306 91 R HA 0.154 4.494 4.340 -0.000 0.000 0.183 91 R C 1.905 178.187 176.300 -0.030 0.000 0.937 91 R CA 0.764 56.830 56.100 -0.056 0.000 1.118 91 R CB -0.082 30.172 30.300 -0.075 0.000 1.224 91 R HN 0.324 nan 8.270 nan 0.000 0.597 92 E N 1.219 121.404 120.200 -0.024 0.000 2.209 92 E HA -0.157 4.193 4.350 -0.000 0.000 0.196 92 E C 1.790 178.387 176.600 -0.004 0.000 0.993 92 E CA 1.041 57.434 56.400 -0.011 0.000 0.819 92 E CB 0.069 29.765 29.700 -0.007 0.000 0.745 92 E HN 0.220 nan 8.360 nan 0.000 0.477 93 Q N -0.314 119.485 119.800 -0.002 0.000 2.016 93 Q HA -0.032 4.308 4.340 -0.000 0.000 0.200 93 Q C 2.159 178.160 176.000 0.003 0.000 0.978 93 Q CA 1.592 57.401 55.803 0.010 0.000 0.833 93 Q CB -0.630 28.121 28.738 0.022 0.000 0.895 93 Q HN 0.304 nan 8.270 nan 0.000 0.427 94 A N 0.844 123.661 122.820 -0.005 0.000 1.917 94 A HA -0.201 4.119 4.320 -0.000 0.000 0.219 94 A C 2.168 179.748 177.584 -0.006 0.000 1.182 94 A CA 1.619 53.651 52.037 -0.007 0.000 0.633 94 A CB -0.819 18.177 19.000 -0.006 0.000 0.819 94 A HN 0.417 nan 8.150 nan 0.000 0.448 95 I N -1.707 118.859 120.570 -0.006 0.000 2.315 95 I HA -0.216 3.954 4.170 -0.000 0.000 0.248 95 I C 2.756 178.870 176.117 -0.005 0.000 1.117 95 I CA 1.356 62.651 61.300 -0.007 0.000 1.404 95 I CB -0.319 37.675 38.000 -0.010 0.000 1.071 95 I HN 0.240 nan 8.210 nan 0.000 0.419 96 R N 0.907 121.407 120.500 -0.001 0.000 2.075 96 R HA -0.080 4.260 4.340 -0.000 0.000 0.232 96 R C 2.499 178.801 176.300 0.003 0.000 1.126 96 R CA 1.511 57.613 56.100 0.003 0.000 0.963 96 R CB -0.520 29.786 30.300 0.009 0.000 0.858 96 R HN 0.358 nan 8.270 nan 0.000 0.435 97 A N 0.988 123.808 122.820 0.001 0.000 1.859 97 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 97 A C 2.127 179.707 177.584 -0.006 0.000 1.198 97 A CA 1.554 53.589 52.037 -0.004 0.000 0.629 97 A CB -0.879 18.113 19.000 -0.014 0.000 0.830 97 A HN 0.244 nan 8.150 nan 0.000 0.446 98 L N -0.922 120.296 121.223 -0.008 0.000 2.012 98 L HA -0.304 4.036 4.340 -0.000 0.000 0.210 98 L C 2.939 179.805 176.870 -0.006 0.000 1.073 98 L CA 1.933 56.768 54.840 -0.008 0.000 0.748 98 L CB -0.830 41.224 42.059 -0.008 0.000 0.891 98 L HN 0.534 nan 8.230 nan 0.000 0.431 99 Q N -0.532 119.265 119.800 -0.005 0.000 2.197 99 Q HA -0.221 4.119 4.340 -0.000 0.000 0.207 99 Q C 2.028 178.027 176.000 -0.002 0.000 0.984 99 Q CA 1.588 57.389 55.803 -0.004 0.000 0.869 99 Q CB -0.165 28.571 28.738 -0.003 0.000 0.906 99 Q HN 0.614 nan 8.270 nan 0.000 0.426 100 A N 0.770 123.590 122.820 -0.000 0.000 2.172 100 A HA -0.017 4.303 4.320 -0.000 0.000 0.215 100 A C 1.653 179.236 177.584 -0.001 0.000 1.610 100 A CA 1.110 53.148 52.037 0.001 0.000 0.606 100 A CB -0.975 18.028 19.000 0.004 0.000 1.182 100 A HN 0.461 nan 8.150 nan 0.000 0.499 101 S N -1.542 114.157 115.700 -0.003 0.000 4.156 101 S HA -0.244 4.226 4.470 -0.000 0.000 0.538 101 S C 1.530 176.128 174.600 -0.003 0.000 1.201 101 S CA 2.736 60.933 58.200 -0.005 0.000 3.605 101 S CB -1.689 61.506 63.200 -0.009 0.000 2.074 101 S HN 2.154 nan 8.310 nan 0.000 0.457 102 G N 0.760 109.559 108.800 -0.002 0.000 2.625 102 G HA2 0.490 4.450 3.960 -0.000 0.000 0.215 102 G HA3 0.490 4.450 3.960 -0.000 0.000 0.215 102 G C 0.210 175.110 174.900 0.001 0.000 1.465 102 G CA -0.040 45.060 45.100 0.001 0.000 0.567 102 G HN 0.819 nan 8.290 nan 0.000 1.088 103 L N 1.756 122.979 121.223 0.000 0.000 2.581 103 L HA 0.122 4.462 4.340 -0.000 0.000 0.299 103 L C 0.613 177.482 176.870 -0.001 0.000 1.261 103 L CA 0.281 55.122 54.840 0.001 0.000 0.866 103 L CB 0.286 42.344 42.059 -0.002 0.000 1.113 103 L HN 0.311 nan 8.230 nan 0.000 0.514 104 Q N 2.028 121.828 119.800 -0.001 0.000 2.303 104 Q HA 0.326 4.666 4.340 -0.000 0.000 0.257 104 Q C -1.103 174.894 176.000 -0.006 0.000 0.941 104 Q CA -0.717 55.084 55.803 -0.002 0.000 0.931 104 Q CB 1.575 30.312 28.738 -0.001 0.000 1.215 104 Q HN 0.503 nan 8.270 nan 0.000 0.437 105 V N 6.570 126.479 119.914 -0.008 0.000 2.326 105 V HA 0.024 4.144 4.120 -0.000 0.000 0.249 105 V C 1.018 177.104 176.094 -0.014 0.000 1.114 105 V CA -0.268 62.024 62.300 -0.013 0.000 1.028 105 V CB 0.349 32.164 31.823 -0.014 0.000 1.170 105 V HN 0.798 nan 8.190 nan 0.000 0.494 106 K N 2.672 123.063 120.400 -0.016 0.000 2.032 106 K HA -0.054 4.266 4.320 -0.000 0.000 0.209 106 K C 0.954 177.543 176.600 -0.018 0.000 1.048 106 K CA 1.392 57.670 56.287 -0.015 0.000 0.927 106 K CB 0.011 32.502 32.500 -0.015 0.000 0.712 106 K HN 0.815 nan 8.250 nan 0.000 0.441 107 S N -0.970 114.714 115.700 -0.026 0.000 2.565 107 S HA 0.631 5.101 4.470 -0.000 0.000 0.269 107 S C -0.626 173.950 174.600 -0.040 0.000 1.153 107 S CA -1.115 57.068 58.200 -0.029 0.000 0.835 107 S CB 1.534 64.716 63.200 -0.029 0.000 1.122 107 S HN 0.043 nan 8.310 nan 0.000 0.462 108 I N 1.063 121.612 120.570 -0.035 0.000 2.646 108 I HA 0.803 4.973 4.170 -0.000 0.000 0.299 108 I C -1.136 174.957 176.117 -0.039 0.000 1.036 108 I CA -1.256 60.019 61.300 -0.041 0.000 1.074 108 I CB 2.235 40.218 38.000 -0.029 0.000 1.258 108 I HN 0.532 nan 8.210 nan 0.000 0.430 109 V N 2.856 122.742 119.914 -0.048 0.000 2.817 109 V HA 0.211 4.331 4.120 -0.000 0.000 0.303 109 V C -1.060 175.017 176.094 -0.028 0.000 1.151 109 V CA -0.632 61.646 62.300 -0.037 0.000 0.929 109 V CB 2.311 34.106 31.823 -0.047 0.000 1.030 109 V HN 0.725 nan 8.190 nan 0.000 0.427 110 D N 2.927 123.321 120.400 -0.010 0.000 2.325 110 D HA 0.227 4.867 4.640 -0.000 0.000 0.251 110 D C -0.203 176.104 176.300 0.013 0.000 1.196 110 D CA 0.307 54.308 54.000 0.003 0.000 0.866 110 D CB 1.672 42.477 40.800 0.008 0.000 1.101 110 D HN 0.737 nan 8.370 nan 0.000 0.476 111 D N 2.246 122.661 120.400 0.024 0.000 2.599 111 D HA 0.059 4.699 4.640 -0.000 0.000 0.249 111 D C -0.489 175.847 176.300 0.060 0.000 1.313 111 D CA -0.227 53.797 54.000 0.040 0.000 0.815 111 D CB 0.410 41.235 40.800 0.041 0.000 1.077 111 D HN 0.184 nan 8.370 nan 0.000 0.492 112 T N 2.872 117.460 114.554 0.057 0.000 2.923 112 T HA 0.104 4.454 4.350 -0.000 0.000 0.304 112 T C -2.170 172.573 174.700 0.072 0.000 1.044 112 T CA -0.436 61.705 62.100 0.068 0.000 1.141 112 T CB 0.794 69.698 68.868 0.059 0.000 1.023 112 T HN 0.200 nan 8.240 nan 0.000 0.533 113 P HA 0.435 nan 4.420 nan 0.000 0.287 113 P C -0.952 176.395 177.300 0.078 0.000 1.281 113 P CA -0.458 62.683 63.100 0.068 0.000 0.781 113 P CB 1.203 32.936 31.700 0.054 0.000 0.903 114 V N 5.487 125.460 119.914 0.098 0.000 2.680 114 V HA 0.596 4.716 4.120 -0.000 0.000 0.309 114 V C -2.559 173.634 176.094 0.164 0.000 1.052 114 V CA -2.268 60.103 62.300 0.119 0.000 0.908 114 V CB 1.784 33.678 31.823 0.119 0.000 1.001 114 V HN 0.458 nan 8.190 nan 0.000 0.431 115 P HA 0.527 nan 4.420 nan 0.000 0.286 115 P C -0.943 176.537 177.300 0.300 0.000 1.261 115 P CA -0.362 62.831 63.100 0.155 0.000 0.821 115 P CB 0.514 32.261 31.700 0.079 0.000 1.013 116 H N 1.358 120.436 119.070 0.012 0.000 2.660 116 H HA 0.211 4.767 4.556 -0.000 0.000 0.310 116 H C -0.324 175.010 175.328 0.010 0.000 1.080 116 H CA -0.381 55.673 56.048 0.012 0.000 1.145 116 H CB -1.231 28.536 29.762 0.010 0.000 1.432 116 H HN 0.320 nan 8.280 nan 0.000 0.542 117 N N 0.016 118.792 118.700 0.126 0.000 2.520 117 N HA -0.106 4.634 4.740 -0.000 0.000 0.277 117 N C 0.739 176.280 175.510 0.053 0.000 1.292 117 N CA 0.754 53.846 53.050 0.070 0.000 0.634 117 N CB -0.830 37.689 38.487 0.052 0.000 0.903 117 N HN 0.656 nan 8.380 nan 0.000 0.537 118 G N -0.459 108.364 108.800 0.038 0.000 2.766 118 G HA2 0.186 4.146 3.960 -0.000 0.000 0.201 118 G HA3 0.186 4.146 3.960 -0.000 0.000 0.201 118 G C 0.239 175.144 174.900 0.010 0.000 1.177 118 G CA 0.435 45.547 45.100 0.020 0.000 0.773 118 G HN 0.537 nan 8.290 nan 0.000 0.648 119 C N 1.504 120.806 119.300 0.004 0.000 2.329 119 C HA 0.652 5.112 4.460 -0.000 0.000 0.329 119 C C 0.710 175.698 174.990 -0.003 0.000 1.275 119 C CA -1.061 57.954 59.018 -0.005 0.000 1.726 119 C CB 0.734 28.463 27.740 -0.019 0.000 2.291 119 C HN 0.555 nan 8.230 nan 0.000 0.514 120 R N 4.686 125.186 120.500 -0.000 0.000 2.473 120 R HA 0.116 4.456 4.340 -0.000 0.000 0.315 120 R C -1.878 174.420 176.300 -0.004 0.000 0.972 120 R CA -0.321 55.783 56.100 0.006 0.000 1.047 120 R CB 0.249 30.553 30.300 0.007 0.000 0.932 120 R HN 0.563 nan 8.270 nan 0.000 0.411 121 P HA 0.049 nan 4.420 nan 0.000 0.272 121 P C -1.040 176.263 177.300 0.006 0.000 1.223 121 P CA -0.275 62.815 63.100 -0.017 0.000 0.784 121 P CB 0.615 32.344 31.700 0.049 0.000 0.923 122 K N 1.277 121.651 120.400 -0.043 0.000 2.336 122 K HA 0.004 4.324 4.320 -0.000 0.000 0.262 122 K C 1.316 177.987 176.600 0.118 0.000 0.992 122 K CA -0.520 55.778 56.287 0.019 0.000 0.927 122 K CB 0.602 33.096 32.500 -0.010 0.000 0.956 122 K HN 0.298 nan 8.250 nan 0.000 0.495 123 K N 1.866 122.323 120.400 0.094 0.000 2.044 123 K HA -0.342 3.978 4.320 -0.000 0.000 0.224 123 K C 1.925 178.612 176.600 0.144 0.000 1.056 123 K CA 2.507 58.852 56.287 0.096 0.000 0.962 123 K CB -0.189 32.349 32.500 0.063 0.000 0.730 123 K HN 0.676 nan 8.250 nan 0.000 0.453 124 K N -0.933 119.580 120.400 0.189 0.000 2.385 124 K HA -0.196 4.124 4.320 -0.000 0.000 0.202 124 K C 0.719 177.397 176.600 0.129 0.000 1.044 124 K CA 1.717 58.110 56.287 0.178 0.000 0.933 124 K CB -0.092 32.575 32.500 0.277 0.000 0.744 124 K HN 0.241 nan 8.250 nan 0.000 0.479 125 F N -0.574 119.373 119.950 -0.004 0.000 2.688 125 F HA 0.266 4.793 4.527 -0.000 0.000 0.310 125 F C 1.487 177.286 175.800 -0.002 0.000 1.098 125 F CA -0.585 57.413 58.000 -0.004 0.000 1.228 125 F CB 0.289 39.292 39.000 0.005 0.000 1.042 125 F HN -0.147 nan 8.300 nan 0.000 0.557 126 R N 0.210 120.800 120.500 0.150 0.000 0.930 126 R HA 0.111 4.451 4.340 -0.000 0.000 0.070 126 R C 0.379 176.705 176.300 0.044 0.000 0.839 126 R CA -0.433 55.719 56.100 0.087 0.000 2.097 126 R CB -0.376 29.962 30.300 0.065 0.000 0.677 126 R HN -0.307 nan 8.270 nan 0.000 0.749 127 K N 1.247 121.663 120.400 0.026 0.000 4.526 127 K HA -0.241 4.079 4.320 -0.000 0.000 0.273 127 K C -0.373 176.228 176.600 0.003 0.000 0.738 127 K CA 0.917 57.209 56.287 0.008 0.000 0.703 127 K CB -1.067 31.430 32.500 -0.004 0.000 1.970 127 K HN 0.593 nan 8.250 nan 0.000 0.403 128 A N -0.096 122.731 122.820 0.011 0.000 2.686 128 A HA 0.671 4.991 4.320 -0.000 0.000 0.178 128 A C 0.121 177.711 177.584 0.009 0.000 1.076 128 A CA 0.834 52.876 52.037 0.009 0.000 1.681 128 A CB -0.005 19.007 19.000 0.019 0.000 2.250 128 A HN 1.071 nan 8.150 nan 0.000 0.846 129 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 0.011 0.000 1.107 129 S CB 0.000 63.208 63.200 0.013 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517