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 1pnx_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 0.000 176.367 176.600 -0.388 0.000 0.988 11 K CA 0.000 56.013 56.287 -0.457 0.000 0.838 11 K CB 0.000 32.320 32.500 -0.299 0.000 1.064 12 R N 0.105 120.431 120.500 -0.290 0.000 2.707 12 R HA 0.054 4.394 4.340 -0.000 0.000 0.101 12 R C -0.873 175.399 176.300 -0.046 0.000 0.851 12 R CA -0.395 55.627 56.100 -0.130 0.000 2.367 12 R CB 0.502 30.758 30.300 -0.074 0.000 1.548 12 R HN 0.208 nan 8.270 nan 0.000 0.505 13 Q N 0.701 120.489 119.800 -0.019 0.000 2.352 13 Q HA -0.104 4.236 4.340 -0.000 0.000 0.335 13 Q C 0.337 176.370 176.000 0.056 0.000 1.313 13 Q CA 0.526 56.347 55.803 0.029 0.000 0.836 13 Q CB -1.841 26.898 28.738 0.003 0.000 1.020 13 Q HN 0.231 nan 8.270 nan 0.000 0.322 14 V N -0.050 119.922 119.914 0.097 0.000 2.398 14 V HA 0.261 4.381 4.120 -0.000 0.000 0.236 14 V C 1.689 177.817 176.094 0.057 0.000 1.054 14 V CA 2.667 65.018 62.300 0.085 0.000 1.060 14 V CB -0.435 31.456 31.823 0.113 0.000 0.707 14 V HN 1.125 nan 8.190 nan 0.000 0.480 15 A N -0.031 122.824 122.820 0.058 0.000 1.254 15 A HA -0.217 4.103 4.320 -0.000 0.000 0.221 15 A C 1.079 178.680 177.584 0.029 0.000 0.750 15 A CA 0.942 53.002 52.037 0.038 0.000 1.097 15 A CB -2.203 16.815 19.000 0.029 0.000 1.470 15 A HN 1.410 nan 8.150 nan 0.000 0.723 16 S N 0.665 116.381 115.700 0.026 0.000 2.475 16 S HA 0.705 5.175 4.470 -0.000 0.000 0.281 16 S C 0.288 174.900 174.600 0.021 0.000 1.198 16 S CA 0.934 59.145 58.200 0.018 0.000 1.063 16 S CB 1.151 64.360 63.200 0.015 0.000 0.972 16 S HN 2.444 nan 8.310 nan 0.000 0.486 17 G N 2.137 110.944 108.800 0.012 0.000 2.619 17 G HA2 0.602 4.562 3.960 -0.000 0.000 0.305 17 G HA3 0.602 4.562 3.960 -0.000 0.000 0.305 17 G C -1.636 173.262 174.900 -0.004 0.000 1.330 17 G CA -1.136 43.973 45.100 0.016 0.000 0.789 17 G HN 0.702 nan 8.290 nan 0.000 0.487 18 R N -0.901 119.602 120.500 0.006 0.000 2.732 18 R HA 0.761 5.101 4.340 -0.000 0.000 0.278 18 R C -0.442 175.830 176.300 -0.046 0.000 0.976 18 R CA -0.247 55.818 56.100 -0.059 0.000 0.963 18 R CB 2.104 32.364 30.300 -0.067 0.000 1.150 18 R HN 0.793 nan 8.270 nan 0.000 0.478 19 A N 2.482 125.211 122.820 -0.150 0.000 2.332 19 A HA 0.455 4.775 4.320 -0.000 0.000 0.300 19 A C -1.577 175.914 177.584 -0.155 0.000 1.153 19 A CA -0.525 51.474 52.037 -0.063 0.000 0.764 19 A CB 0.487 19.462 19.000 -0.040 0.000 1.174 19 A HN 0.668 nan 8.150 nan 0.000 0.467 20 Y N 2.513 122.825 120.300 0.020 0.000 2.367 20 Y HA 0.461 5.011 4.550 -0.000 0.000 0.342 20 Y C 0.269 176.199 175.900 0.049 0.000 0.979 20 Y CA -0.275 57.842 58.100 0.029 0.000 1.161 20 Y CB 1.175 39.648 38.460 0.021 0.000 1.155 20 Y HN 0.502 nan 8.280 nan 0.000 0.503 21 I N 4.170 124.827 120.570 0.145 0.000 2.328 21 I HA 0.112 4.282 4.170 -0.000 0.000 0.287 21 I C -0.484 175.723 176.117 0.149 0.000 1.012 21 I CA -0.601 60.769 61.300 0.117 0.000 1.195 21 I CB 0.723 38.750 38.000 0.045 0.000 1.350 21 I HN 0.621 nan 8.210 nan 0.000 0.464 22 H N 6.688 125.796 119.070 0.063 0.000 2.628 22 H HA 0.602 5.158 4.556 -0.000 0.000 0.250 22 H C -0.161 175.177 175.328 0.017 0.000 1.442 22 H CA -0.448 55.625 56.048 0.041 0.000 1.282 22 H CB 0.475 30.258 29.762 0.035 0.000 1.487 22 H HN 0.706 nan 8.280 nan 0.000 0.544 23 A N 3.287 125.945 122.820 -0.271 0.000 2.332 23 A HA 0.590 4.910 4.320 -0.000 0.000 0.258 23 A C -0.044 177.288 177.584 -0.420 0.000 1.087 23 A CA 0.226 52.095 52.037 -0.279 0.000 0.802 23 A CB 0.274 19.158 19.000 -0.194 0.000 1.042 23 A HN 0.847 nan 8.150 nan 0.000 0.489 24 S N -0.597 114.917 115.700 -0.310 0.000 2.578 24 S HA 0.403 4.873 4.470 -0.000 0.000 0.272 24 S C -0.549 173.932 174.600 -0.199 0.000 1.145 24 S CA -0.512 57.553 58.200 -0.224 0.000 0.835 24 S CB -0.100 63.017 63.200 -0.137 0.000 1.104 24 S HN 0.552 nan 8.310 nan 0.000 0.458 25 Y N 1.801 122.112 120.300 0.018 0.000 2.619 25 Y HA 0.250 4.800 4.550 -0.000 0.000 0.308 25 Y C 1.798 177.719 175.900 0.036 0.000 1.192 25 Y CA 0.339 58.457 58.100 0.030 0.000 1.319 25 Y CB -0.023 38.462 38.460 0.042 0.000 1.030 25 Y HN 0.576 nan 8.280 nan 0.000 0.517 26 N N -0.728 118.044 118.700 0.121 0.000 2.297 26 N HA 0.054 4.794 4.740 -0.000 0.000 0.208 26 N C -0.517 175.039 175.510 0.077 0.000 1.176 26 N CA 0.307 53.419 53.050 0.104 0.000 0.882 26 N CB 0.579 39.134 38.487 0.115 0.000 1.134 26 N HN 0.221 nan 8.380 nan 0.000 0.489 27 N N -1.183 117.549 118.700 0.055 0.000 3.322 27 N HA 0.186 4.926 4.740 -0.000 0.000 0.233 27 N C -2.042 173.492 175.510 0.041 0.000 1.399 27 N CA -0.139 52.951 53.050 0.066 0.000 0.894 27 N CB 0.790 39.339 38.487 0.103 0.000 1.440 27 N HN -0.223 nan 8.380 nan 0.000 0.503 28 T N 1.447 116.040 114.554 0.065 0.000 2.841 28 T HA 0.686 5.036 4.350 -0.000 0.000 0.283 28 T C -0.515 174.260 174.700 0.125 0.000 1.000 28 T CA -0.558 61.577 62.100 0.057 0.000 0.977 28 T CB 0.654 69.539 68.868 0.028 0.000 0.979 28 T HN 0.539 nan 8.240 nan 0.000 0.446 29 I N 1.138 121.815 120.570 0.179 0.000 2.534 29 I HA 0.698 4.868 4.170 -0.000 0.000 0.286 29 I C -1.617 174.621 176.117 0.201 0.000 1.094 29 I CA -1.034 60.393 61.300 0.212 0.000 1.055 29 I CB 1.310 39.449 38.000 0.231 0.000 1.225 29 I HN 0.351 nan 8.210 nan 0.000 0.435 30 V N 5.200 125.223 119.914 0.180 0.000 2.427 30 V HA 0.550 4.670 4.120 -0.000 0.000 0.286 30 V C 0.258 176.469 176.094 0.195 0.000 1.034 30 V CA -0.269 62.126 62.300 0.158 0.000 0.893 30 V CB 1.498 33.378 31.823 0.095 0.000 0.982 30 V HN 0.824 nan 8.190 nan 0.000 0.452 31 T N 5.900 120.571 114.554 0.194 0.000 2.840 31 T HA 0.576 4.926 4.350 -0.000 0.000 0.287 31 T C -0.441 174.369 174.700 0.183 0.000 0.991 31 T CA -0.281 61.935 62.100 0.193 0.000 0.964 31 T CB 0.885 69.823 68.868 0.117 0.000 0.954 31 T HN 0.335 nan 8.240 nan 0.000 0.438 32 I N 2.738 123.377 120.570 0.116 0.000 2.428 32 I HA 0.579 4.749 4.170 -0.000 0.000 0.296 32 I C 0.732 176.891 176.117 0.070 0.000 0.985 32 I CA -0.461 60.884 61.300 0.076 0.000 1.260 32 I CB 1.510 39.510 38.000 -0.001 0.000 1.389 32 I HN 0.555 nan 8.210 nan 0.000 0.484 33 T N 3.321 117.932 114.554 0.094 0.000 2.841 33 T HA 0.355 4.705 4.350 -0.000 0.000 0.296 33 T C -1.033 173.707 174.700 0.066 0.000 1.166 33 T CA -0.671 61.481 62.100 0.087 0.000 1.007 33 T CB 1.663 70.627 68.868 0.161 0.000 1.253 33 T HN 0.718 nan 8.240 nan 0.000 0.511 34 D N 1.480 121.917 120.400 0.062 0.000 2.383 34 D HA 0.276 4.916 4.640 -0.000 0.000 0.248 34 D C -1.867 174.468 176.300 0.058 0.000 1.170 34 D CA -1.750 52.285 54.000 0.058 0.000 0.977 34 D CB 0.124 40.961 40.800 0.061 0.000 1.120 34 D HN 0.200 nan 8.370 nan 0.000 0.481 35 P HA -0.146 nan 4.420 nan 0.000 0.221 35 P C -0.324 177.003 177.300 0.043 0.000 1.140 35 P CA 1.577 64.700 63.100 0.038 0.000 0.797 35 P CB 0.010 31.728 31.700 0.030 0.000 0.756 36 D N -4.510 115.921 120.400 0.051 0.000 2.692 36 D HA 0.303 4.943 4.640 -0.000 0.000 0.290 36 D C 1.181 177.514 176.300 0.056 0.000 1.455 36 D CA -0.014 54.016 54.000 0.050 0.000 0.796 36 D CB -0.199 40.622 40.800 0.034 0.000 1.131 36 D HN 0.144 nan 8.370 nan 0.000 0.467 37 G N 0.654 109.504 108.800 0.083 0.000 2.313 37 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.215 37 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.215 37 G C -0.086 174.826 174.900 0.020 0.000 1.023 37 G CA -0.433 44.707 45.100 0.067 0.000 0.626 37 G HN 0.403 nan 8.290 nan 0.000 0.503 38 N N 4.022 122.735 118.700 0.021 0.000 2.452 38 N HA 0.466 5.206 4.740 -0.000 0.000 0.266 38 N C -2.239 173.282 175.510 0.018 0.000 1.209 38 N CA -0.528 52.527 53.050 0.008 0.000 0.929 38 N CB 1.122 39.621 38.487 0.020 0.000 1.063 38 N HN 0.307 nan 8.380 nan 0.000 0.472 39 P HA -0.010 nan 4.420 nan 0.000 0.268 39 P C 0.136 177.433 177.300 -0.005 0.000 1.205 39 P CA 0.158 63.263 63.100 0.007 0.000 0.771 39 P CB 1.132 32.831 31.700 -0.002 0.000 0.858 40 I N 1.032 121.559 120.570 -0.072 0.000 2.947 40 I HA 0.037 4.207 4.170 -0.000 0.000 0.263 40 I C 1.049 176.964 176.117 -0.337 0.000 1.130 40 I CA 1.146 62.276 61.300 -0.283 0.000 1.448 40 I CB 0.229 37.966 38.000 -0.438 0.000 1.222 40 I HN 0.476 nan 8.210 nan 0.000 0.453 41 T N -1.800 112.650 114.554 -0.173 0.000 2.821 41 T HA 0.382 4.732 4.350 -0.000 0.000 0.306 41 T C -1.772 172.985 174.700 0.095 0.000 1.313 41 T CA -0.783 61.265 62.100 -0.087 0.000 1.012 41 T CB 2.095 70.840 68.868 -0.204 0.000 1.298 41 T HN 0.309 nan 8.240 nan 0.000 0.502 42 W N 0.258 121.513 121.300 -0.075 0.000 3.217 42 W HA 0.793 5.453 4.660 0.000 0.000 0.323 42 W C -1.613 174.883 176.519 -0.039 0.000 1.216 42 W CA -1.068 56.248 57.345 -0.048 0.000 1.194 42 W CB 1.117 30.551 29.460 -0.043 0.000 1.397 42 W HN 0.938 nan 8.180 nan 0.000 0.537 43 S N 1.233 116.991 115.700 0.096 0.000 2.697 43 S HA 0.846 5.316 4.470 -0.000 0.000 0.289 43 S C -0.705 173.993 174.600 0.164 0.000 1.149 43 S CA 0.163 58.304 58.200 -0.098 0.000 0.850 43 S CB 1.697 64.826 63.200 -0.118 0.000 1.151 43 S HN 1.097 nan 8.310 nan 0.000 0.491 44 S N -0.001 115.741 115.700 0.070 0.000 2.724 44 S HA 0.537 5.007 4.470 -0.000 0.000 0.278 44 S C 0.888 175.527 174.600 0.064 0.000 1.190 44 S CA -0.101 58.188 58.200 0.148 0.000 0.860 44 S CB 0.461 63.842 63.200 0.301 0.000 1.206 44 S HN 1.146 nan 8.310 nan 0.000 0.507 45 G N -0.061 108.798 108.800 0.100 0.000 2.448 45 G HA2 0.280 4.240 3.960 -0.000 0.000 0.218 45 G HA3 0.280 4.240 3.960 -0.000 0.000 0.218 45 G C 1.132 176.087 174.900 0.092 0.000 1.135 45 G CA 0.787 45.949 45.100 0.103 0.000 0.784 45 G HN 1.179 nan 8.290 nan 0.000 0.543 46 G N 0.335 109.196 108.800 0.102 0.000 2.411 46 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.213 46 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.213 46 G C 1.697 176.610 174.900 0.022 0.000 1.166 46 G CA 0.850 46.003 45.100 0.087 0.000 0.802 46 G HN 0.218 nan 8.290 nan 0.000 0.533 47 V N 1.401 121.311 119.914 -0.006 0.000 2.313 47 V HA -0.149 3.971 4.120 -0.000 0.000 0.253 47 V C 1.633 177.641 176.094 -0.143 0.000 1.070 47 V CA 1.311 63.527 62.300 -0.140 0.000 1.057 47 V CB -0.359 31.281 31.823 -0.304 0.000 0.653 47 V HN 0.276 nan 8.190 nan 0.000 0.450 48 I N -1.753 118.731 120.570 -0.144 0.000 3.062 48 I HA 0.466 4.636 4.170 -0.000 0.000 0.318 48 I C 1.904 177.904 176.117 -0.196 0.000 1.026 48 I CA 0.184 61.365 61.300 -0.199 0.000 1.096 48 I CB 0.440 38.271 38.000 -0.282 0.000 1.348 48 I HN 0.195 nan 8.210 nan 0.000 0.543 49 G N 2.012 110.663 108.800 -0.249 0.000 3.026 49 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.247 49 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.247 49 G C 0.388 175.283 174.900 -0.008 0.000 1.106 49 G CA 0.646 45.642 45.100 -0.173 0.000 0.754 49 G HN 0.638 nan 8.290 nan 0.000 0.899 50 Y N 0.887 121.197 120.300 0.016 0.000 3.147 50 Y HA -0.134 4.416 4.550 -0.000 0.000 0.363 50 Y C 1.831 177.750 175.900 0.030 0.000 1.228 50 Y CA 0.709 58.826 58.100 0.029 0.000 1.590 50 Y CB 0.274 38.753 38.460 0.032 0.000 1.111 50 Y HN 0.270 nan 8.280 nan 0.000 0.604 51 K N 2.188 122.709 120.400 0.202 0.000 2.344 51 K HA 0.119 4.439 4.320 -0.000 0.000 0.200 51 K C 1.454 178.111 176.600 0.094 0.000 1.132 51 K CA 0.613 56.973 56.287 0.122 0.000 0.935 51 K CB 0.569 33.124 32.500 0.091 0.000 1.089 51 K HN 0.834 nan 8.250 nan 0.000 0.496 52 G N -0.184 108.659 108.800 0.073 0.000 2.727 52 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.212 52 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.212 52 G C 1.048 175.973 174.900 0.043 0.000 2.076 52 G CA 0.383 45.515 45.100 0.053 0.000 0.744 52 G HN 0.178 nan 8.290 nan 0.000 0.775 53 S N 0.403 116.114 115.700 0.019 0.000 2.368 53 S HA -0.127 4.343 4.470 -0.000 0.000 0.225 53 S C 2.523 177.113 174.600 -0.018 0.000 1.030 53 S CA 1.693 59.898 58.200 0.009 0.000 0.999 53 S CB -0.374 62.825 63.200 -0.003 0.000 0.844 53 S HN 0.354 nan 8.310 nan 0.000 0.459 54 R N 1.491 121.944 120.500 -0.078 0.000 2.133 54 R HA -0.154 4.186 4.340 -0.000 0.000 0.247 54 R C 2.352 178.585 176.300 -0.110 0.000 1.151 54 R CA 1.564 57.523 56.100 -0.236 0.000 0.971 54 R CB -1.036 28.992 30.300 -0.454 0.000 0.866 54 R HN 0.527 nan 8.270 nan 0.000 0.447 55 K N 0.488 120.926 120.400 0.062 0.000 2.127 55 K HA -0.161 4.159 4.320 -0.000 0.000 0.208 55 K C 2.121 178.793 176.600 0.121 0.000 1.047 55 K CA 1.752 58.136 56.287 0.162 0.000 0.927 55 K CB -0.334 32.247 32.500 0.135 0.000 0.716 55 K HN 0.353 nan 8.250 nan 0.000 0.450 56 G N 0.259 109.101 108.800 0.069 0.000 2.505 56 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.214 56 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.214 56 G C 0.324 175.252 174.900 0.048 0.000 1.237 56 G CA 0.740 45.871 45.100 0.052 0.000 0.802 56 G HN 0.433 nan 8.290 nan 0.000 0.549 57 T N 2.569 117.145 114.554 0.036 0.000 2.450 57 T HA -0.098 4.252 4.350 -0.000 0.000 0.195 57 T C -0.318 174.435 174.700 0.089 0.000 1.003 57 T CA 0.478 62.608 62.100 0.049 0.000 1.213 57 T CB 0.606 69.491 68.868 0.028 0.000 0.986 57 T HN 0.157 nan 8.240 nan 0.000 0.415 58 P HA -0.199 nan 4.420 nan 0.000 0.217 58 P C 1.160 178.555 177.300 0.159 0.000 1.148 58 P CA 1.452 64.605 63.100 0.089 0.000 0.834 58 P CB -0.162 31.582 31.700 0.073 0.000 0.783 59 Y N 1.653 121.992 120.300 0.065 0.000 2.070 59 Y HA -0.175 4.375 4.550 0.000 0.000 0.280 59 Y C 2.704 178.695 175.900 0.152 0.000 1.148 59 Y CA 1.428 59.591 58.100 0.106 0.000 1.125 59 Y CB -1.396 37.145 38.460 0.136 0.000 0.975 59 Y HN -0.037 nan 8.280 nan 0.000 0.492 60 A N 0.715 123.648 122.820 0.189 0.000 1.873 60 A HA -0.243 4.077 4.320 -0.000 0.000 0.218 60 A C 2.541 180.115 177.584 -0.017 0.000 1.193 60 A CA 2.869 54.973 52.037 0.111 0.000 0.629 60 A CB -1.731 17.465 19.000 0.326 0.000 0.826 60 A HN 0.683 nan 8.150 nan 0.000 0.447 61 A N -0.883 121.956 122.820 0.032 0.000 1.915 61 A HA -0.347 3.973 4.320 -0.000 0.000 0.220 61 A C 2.232 179.800 177.584 -0.026 0.000 1.198 61 A CA 2.422 54.465 52.037 0.010 0.000 0.647 61 A CB -0.841 18.169 19.000 0.017 0.000 0.825 61 A HN 0.744 nan 8.150 nan 0.000 0.456 62 Q N -0.473 119.306 119.800 -0.035 0.000 1.948 62 Q HA -0.190 4.150 4.340 -0.000 0.000 0.205 62 Q C 2.118 178.040 176.000 -0.129 0.000 0.992 62 Q CA 1.947 57.717 55.803 -0.055 0.000 0.849 62 Q CB -0.324 28.409 28.738 -0.009 0.000 0.918 62 Q HN 0.666 nan 8.270 nan 0.000 0.421 63 L N 0.288 121.347 121.223 -0.274 0.000 2.010 63 L HA -0.299 4.041 4.340 -0.000 0.000 0.219 63 L C 2.656 179.420 176.870 -0.176 0.000 1.077 63 L CA 1.495 56.163 54.840 -0.287 0.000 0.773 63 L CB -0.923 40.860 42.059 -0.460 0.000 0.892 63 L HN 0.438 nan 8.230 nan 0.000 0.436 64 A N -0.289 122.447 122.820 -0.140 0.000 1.940 64 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 64 A C 2.525 180.076 177.584 -0.056 0.000 1.176 64 A CA 1.930 53.916 52.037 -0.085 0.000 0.631 64 A CB -0.686 18.296 19.000 -0.030 0.000 0.814 64 A HN 0.472 nan 8.150 nan 0.000 0.446 65 A N -0.013 122.781 122.820 -0.043 0.000 1.865 65 A HA -0.086 4.234 4.320 -0.000 0.000 0.217 65 A C 2.185 179.747 177.584 -0.038 0.000 1.191 65 A CA 1.605 53.627 52.037 -0.025 0.000 0.623 65 A CB -0.767 18.222 19.000 -0.018 0.000 0.826 65 A HN 0.491 nan 8.150 nan 0.000 0.444 66 L N -0.523 120.668 121.223 -0.053 0.000 1.971 66 L HA -0.260 4.080 4.340 -0.000 0.000 0.215 66 L C 2.521 179.353 176.870 -0.063 0.000 1.072 66 L CA 1.935 56.743 54.840 -0.053 0.000 0.758 66 L CB -0.915 41.108 42.059 -0.061 0.000 0.889 66 L HN 0.444 nan 8.230 nan 0.000 0.433 67 D N 0.045 120.393 120.400 -0.087 0.000 2.133 67 D HA -0.245 4.395 4.640 -0.000 0.000 0.192 67 D C 2.081 178.324 176.300 -0.094 0.000 1.001 67 D CA 1.731 55.669 54.000 -0.103 0.000 0.844 67 D CB 0.044 40.761 40.800 -0.137 0.000 0.944 67 D HN 0.318 nan 8.370 nan 0.000 0.447 68 A N 0.454 123.228 122.820 -0.076 0.000 1.865 68 A HA -0.000 4.320 4.320 -0.000 0.000 0.217 68 A C 2.426 179.979 177.584 -0.051 0.000 1.191 68 A CA 2.816 54.819 52.037 -0.057 0.000 0.623 68 A CB -1.228 17.764 19.000 -0.014 0.000 0.826 68 A HN 0.355 nan 8.150 nan 0.000 0.444 69 A N -0.202 122.595 122.820 -0.039 0.000 1.845 69 A HA -0.153 4.167 4.320 -0.000 0.000 0.215 69 A C 2.066 179.632 177.584 -0.030 0.000 1.195 69 A CA 1.894 53.913 52.037 -0.030 0.000 0.616 69 A CB -0.629 18.358 19.000 -0.022 0.000 0.832 69 A HN 0.536 nan 8.150 nan 0.000 0.443 70 K N 0.010 120.390 120.400 -0.034 0.000 2.030 70 K HA -0.265 4.055 4.320 -0.000 0.000 0.222 70 K C 2.072 178.658 176.600 -0.023 0.000 1.056 70 K CA 2.224 58.494 56.287 -0.028 0.000 0.957 70 K CB -0.344 32.133 32.500 -0.038 0.000 0.727 70 K HN 0.429 nan 8.250 nan 0.000 0.452 71 K N 0.157 120.531 120.400 -0.045 0.000 2.113 71 K HA -0.166 4.154 4.320 -0.000 0.000 0.208 71 K C 2.180 178.763 176.600 -0.029 0.000 1.047 71 K CA 1.432 57.694 56.287 -0.042 0.000 0.928 71 K CB -0.199 32.245 32.500 -0.093 0.000 0.716 71 K HN 0.250 nan 8.250 nan 0.000 0.446 72 A N 0.794 123.579 122.820 -0.059 0.000 2.067 72 A HA -0.054 4.266 4.320 -0.000 0.000 0.217 72 A C 1.971 179.569 177.584 0.023 0.000 1.156 72 A CA 0.805 52.800 52.037 -0.070 0.000 0.683 72 A CB -0.232 18.722 19.000 -0.077 0.000 0.808 72 A HN 0.119 nan 8.150 nan 0.000 0.455 73 M N -0.253 119.362 119.600 0.025 0.000 2.213 73 M HA -0.109 4.371 4.480 -0.000 0.000 0.263 73 M C 2.442 178.786 176.300 0.074 0.000 1.062 73 M CA 1.428 56.752 55.300 0.039 0.000 1.105 73 M CB -1.477 31.135 32.600 0.019 0.000 1.385 73 M HN 0.484 nan 8.290 nan 0.000 0.417 74 A N -0.224 122.659 122.820 0.104 0.000 1.865 74 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 74 A C 1.647 179.345 177.584 0.190 0.000 1.191 74 A CA 1.421 53.540 52.037 0.136 0.000 0.623 74 A CB -1.236 17.867 19.000 0.172 0.000 0.826 74 A HN 0.458 nan 8.150 nan 0.000 0.444 75 Y N 0.285 120.585 120.300 -0.001 0.000 2.665 75 Y HA 0.243 4.793 4.550 -0.000 0.000 0.320 75 Y C 1.842 177.744 175.900 0.004 0.000 1.204 75 Y CA 0.177 58.279 58.100 0.004 0.000 1.315 75 Y CB -1.011 37.455 38.460 0.010 0.000 1.033 75 Y HN 0.524 nan 8.280 nan 0.000 0.509 76 G N -0.634 108.249 108.800 0.139 0.000 2.160 76 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.251 76 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.251 76 G C 0.404 175.346 174.900 0.070 0.000 1.008 76 G CA -0.091 45.056 45.100 0.078 0.000 0.724 76 G HN 0.116 nan 8.290 nan 0.000 0.514 77 M N -0.697 118.948 119.600 0.075 0.000 2.232 77 M HA 0.249 4.729 4.480 -0.000 0.000 0.321 77 M C 1.381 177.699 176.300 0.029 0.000 1.101 77 M CA 1.012 56.340 55.300 0.046 0.000 1.181 77 M CB 0.797 33.413 32.600 0.028 0.000 1.432 77 M HN 0.505 nan 8.290 nan 0.000 0.457 78 Q N -0.002 119.810 119.800 0.020 0.000 2.360 78 Q HA 0.133 4.473 4.340 -0.000 0.000 0.178 78 Q C -0.173 175.830 176.000 0.006 0.000 0.673 78 Q CA -0.018 55.793 55.803 0.012 0.000 0.896 78 Q CB 0.714 29.460 28.738 0.013 0.000 1.234 78 Q HN 0.720 nan 8.270 nan 0.000 0.416 79 S N 0.801 116.504 115.700 0.005 0.000 2.509 79 S HA 0.668 5.138 4.470 -0.000 0.000 0.297 79 S C -0.762 173.835 174.600 -0.005 0.000 1.118 79 S CA -0.469 57.730 58.200 -0.001 0.000 1.074 79 S CB 1.250 64.450 63.200 -0.000 0.000 1.038 79 S HN 0.102 nan 8.310 nan 0.000 0.498 80 V N 3.112 123.017 119.914 -0.014 0.000 3.147 80 V HA 0.501 4.621 4.120 -0.000 0.000 0.306 80 V C -1.588 174.483 176.094 -0.040 0.000 1.209 80 V CA -1.121 61.164 62.300 -0.025 0.000 1.023 80 V CB 2.400 34.207 31.823 -0.026 0.000 1.059 80 V HN 0.846 nan 8.190 nan 0.000 0.435 81 D N 1.168 121.530 120.400 -0.063 0.000 2.344 81 D HA 0.581 5.221 4.640 -0.000 0.000 0.239 81 D C -0.502 175.718 176.300 -0.133 0.000 1.064 81 D CA -0.234 53.715 54.000 -0.084 0.000 0.829 81 D CB 1.997 42.746 40.800 -0.086 0.000 1.129 81 D HN 0.361 nan 8.370 nan 0.000 0.506 82 V N 3.147 122.993 119.914 -0.112 0.000 2.607 82 V HA 0.423 4.543 4.120 -0.000 0.000 0.289 82 V C 0.282 176.277 176.094 -0.165 0.000 1.053 82 V CA -0.534 61.687 62.300 -0.131 0.000 0.996 82 V CB 1.035 32.814 31.823 -0.073 0.000 0.995 82 V HN 0.471 nan 8.190 nan 0.000 0.476 83 I N 4.544 124.981 120.570 -0.223 0.000 2.468 83 I HA 0.365 4.535 4.170 -0.000 0.000 0.284 83 I C -0.593 175.485 176.117 -0.065 0.000 1.038 83 I CA -0.734 60.448 61.300 -0.196 0.000 1.083 83 I CB 1.956 39.703 38.000 -0.421 0.000 1.223 83 I HN 0.372 nan 8.210 nan 0.000 0.443 84 V N 4.822 124.725 119.914 -0.019 0.000 2.465 84 V HA 0.582 4.702 4.120 -0.000 0.000 0.279 84 V C 0.118 176.238 176.094 0.043 0.000 1.045 84 V CA -0.648 61.660 62.300 0.014 0.000 0.938 84 V CB 1.029 32.849 31.823 -0.004 0.000 0.986 84 V HN 0.630 nan 8.190 nan 0.000 0.467 85 R N 3.150 123.689 120.500 0.065 0.000 2.476 85 R HA 0.697 5.037 4.340 -0.000 0.000 0.305 85 R C 0.351 176.657 176.300 0.009 0.000 0.965 85 R CA 0.239 56.387 56.100 0.081 0.000 0.867 85 R CB 1.682 32.088 30.300 0.176 0.000 1.176 85 R HN 1.355 nan 8.270 nan 0.000 0.447 86 G N 1.547 110.346 108.800 -0.002 0.000 2.795 86 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.664 86 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.664 86 G C -0.896 173.964 174.900 -0.067 0.000 1.381 86 G CA -0.749 44.324 45.100 -0.046 0.000 0.853 86 G HN 0.497 nan 8.290 nan 0.000 0.545 87 T N 0.102 114.610 114.554 -0.076 0.000 2.907 87 T HA 0.967 5.317 4.350 -0.000 0.000 0.292 87 T C 0.601 175.074 174.700 -0.378 0.000 1.043 87 T CA 0.551 62.579 62.100 -0.121 0.000 1.003 87 T CB 1.871 70.749 68.868 0.016 0.000 1.084 87 T HN 2.336 nan 8.240 nan 0.000 0.483 88 G N 0.104 108.578 108.800 -0.543 0.000 2.320 88 G HA2 0.535 4.495 3.960 -0.000 0.000 0.296 88 G HA3 0.535 4.495 3.960 -0.000 0.000 0.296 88 G C -1.042 173.524 174.900 -0.556 0.000 1.306 88 G CA -0.341 44.175 45.100 -0.975 0.000 0.836 88 G HN 0.915 nan 8.290 nan 0.000 0.517 89 A N -0.142 122.408 122.820 -0.450 0.000 2.544 89 A HA 0.519 4.839 4.320 -0.000 0.000 0.286 89 A C 1.602 179.129 177.584 -0.096 0.000 1.274 89 A CA 1.821 53.769 52.037 -0.150 0.000 0.943 89 A CB -1.192 17.781 19.000 -0.045 0.000 1.032 89 A HN 2.750 nan 8.150 nan 0.000 0.560 90 G N 2.281 111.038 108.800 -0.072 0.000 2.460 90 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.259 90 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.259 90 G C 0.716 175.588 174.900 -0.046 0.000 0.959 90 G CA 0.389 45.469 45.100 -0.033 0.000 1.330 90 G HN 1.140 nan 8.290 nan 0.000 0.451 91 R N 0.500 120.964 120.500 -0.061 0.000 2.195 91 R HA 0.109 4.449 4.340 -0.000 0.000 0.197 91 R C 1.863 178.147 176.300 -0.027 0.000 0.990 91 R CA 1.151 57.218 56.100 -0.055 0.000 1.048 91 R CB 0.045 30.297 30.300 -0.079 0.000 0.997 91 R HN 0.391 nan 8.270 nan 0.000 0.502 92 E N 0.970 121.158 120.200 -0.020 0.000 2.106 92 E HA -0.108 4.242 4.350 -0.000 0.000 0.192 92 E C 1.925 178.526 176.600 0.002 0.000 0.984 92 E CA 0.973 57.369 56.400 -0.007 0.000 0.806 92 E CB 0.038 29.737 29.700 -0.003 0.000 0.750 92 E HN 0.212 nan 8.360 nan 0.000 0.458 93 Q N -0.360 119.445 119.800 0.008 0.000 2.096 93 Q HA -0.119 4.221 4.340 -0.000 0.000 0.204 93 Q C 2.067 178.075 176.000 0.014 0.000 0.982 93 Q CA 1.513 57.329 55.803 0.022 0.000 0.850 93 Q CB -0.372 28.391 28.738 0.041 0.000 0.901 93 Q HN 0.319 nan 8.270 nan 0.000 0.422 94 A N 0.725 123.548 122.820 0.005 0.000 1.877 94 A HA -0.131 4.189 4.320 -0.000 0.000 0.216 94 A C 2.073 179.657 177.584 -0.001 0.000 1.186 94 A CA 1.099 53.137 52.037 0.001 0.000 0.620 94 A CB -0.667 18.335 19.000 0.003 0.000 0.822 94 A HN 0.360 nan 8.150 nan 0.000 0.443 95 I N -1.323 119.245 120.570 -0.003 0.000 2.850 95 I HA -0.210 3.960 4.170 -0.000 0.000 0.266 95 I C 2.640 178.755 176.117 -0.004 0.000 1.257 95 I CA 1.020 62.316 61.300 -0.007 0.000 1.465 95 I CB -0.243 37.751 38.000 -0.009 0.000 1.091 95 I HN 0.290 nan 8.210 nan 0.000 0.467 96 R N 0.529 121.030 120.500 0.002 0.000 2.074 96 R HA 0.158 4.498 4.340 -0.000 0.000 0.218 96 R C 2.498 178.801 176.300 0.005 0.000 1.137 96 R CA 1.034 57.137 56.100 0.005 0.000 0.998 96 R CB -0.429 29.878 30.300 0.012 0.000 0.895 96 R HN 0.211 nan 8.270 nan 0.000 0.442 97 A N 1.155 123.979 122.820 0.006 0.000 2.032 97 A HA -0.168 4.152 4.320 -0.000 0.000 0.221 97 A C 1.995 179.576 177.584 -0.005 0.000 1.165 97 A CA 1.279 53.317 52.037 0.002 0.000 0.645 97 A CB -0.601 18.395 19.000 -0.006 0.000 0.807 97 A HN 0.188 nan 8.150 nan 0.000 0.453 98 L N -1.365 119.854 121.223 -0.006 0.000 1.993 98 L HA -0.208 4.132 4.340 -0.000 0.000 0.206 98 L C 2.874 179.740 176.870 -0.007 0.000 1.074 98 L CA 1.569 56.404 54.840 -0.009 0.000 0.746 98 L CB -0.831 41.222 42.059 -0.011 0.000 0.896 98 L HN 0.469 nan 8.230 nan 0.000 0.435 99 Q N -0.336 119.460 119.800 -0.006 0.000 2.197 99 Q HA -0.274 4.066 4.340 -0.000 0.000 0.211 99 Q C 2.120 178.119 176.000 -0.002 0.000 0.993 99 Q CA 1.944 57.744 55.803 -0.005 0.000 0.883 99 Q CB -0.246 28.490 28.738 -0.003 0.000 0.916 99 Q HN 0.585 nan 8.270 nan 0.000 0.418 100 A N 0.579 123.399 122.820 -0.000 0.000 1.943 100 A HA -0.092 4.228 4.320 -0.000 0.000 0.213 100 A C 2.194 179.778 177.584 -0.000 0.000 1.181 100 A CA 0.918 52.957 52.037 0.002 0.000 0.653 100 A CB -0.485 18.519 19.000 0.006 0.000 0.833 100 A HN 0.433 nan 8.150 nan 0.000 0.451 101 S N -0.987 114.711 115.700 -0.004 0.000 2.422 101 S HA -0.044 4.426 4.470 -0.000 0.000 0.241 101 S C 1.689 176.286 174.600 -0.005 0.000 1.076 101 S CA 2.412 60.607 58.200 -0.007 0.000 1.066 101 S CB -0.777 62.416 63.200 -0.012 0.000 0.890 101 S HN 1.933 nan 8.310 nan 0.000 0.465 102 G N 0.374 109.172 108.800 -0.003 0.000 3.006 102 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.195 102 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.195 102 G C -0.055 174.844 174.900 -0.001 0.000 1.034 102 G CA -0.231 44.868 45.100 -0.001 0.000 0.807 102 G HN 0.517 nan 8.290 nan 0.000 0.469 103 L N 2.219 123.440 121.223 -0.003 0.000 2.490 103 L HA 0.296 4.636 4.340 -0.000 0.000 0.274 103 L C 0.985 177.853 176.870 -0.004 0.000 1.201 103 L CA 0.017 54.855 54.840 -0.003 0.000 0.869 103 L CB 0.867 42.923 42.059 -0.006 0.000 1.123 103 L HN 0.355 nan 8.230 nan 0.000 0.484 104 Q N 2.798 122.596 119.800 -0.004 0.000 2.296 104 Q HA 0.215 4.555 4.340 -0.000 0.000 0.263 104 Q C -1.021 174.974 176.000 -0.009 0.000 1.026 104 Q CA -0.557 55.243 55.803 -0.005 0.000 0.912 104 Q CB 1.166 29.902 28.738 -0.003 0.000 1.198 104 Q HN 0.465 nan 8.270 nan 0.000 0.407 105 V N 6.423 126.331 119.914 -0.011 0.000 2.405 105 V HA 0.031 4.151 4.120 -0.000 0.000 0.264 105 V C 0.993 177.077 176.094 -0.017 0.000 1.048 105 V CA -0.231 62.059 62.300 -0.017 0.000 0.966 105 V CB 0.958 32.770 31.823 -0.017 0.000 1.015 105 V HN 0.779 nan 8.190 nan 0.000 0.477 106 K N 2.808 123.196 120.400 -0.020 0.000 2.155 106 K HA 0.061 4.381 4.320 -0.000 0.000 0.203 106 K C 0.741 177.329 176.600 -0.021 0.000 1.052 106 K CA 0.923 57.199 56.287 -0.018 0.000 0.948 106 K CB 0.171 32.660 32.500 -0.019 0.000 0.728 106 K HN 0.874 nan 8.250 nan 0.000 0.448 107 S N -0.761 114.921 115.700 -0.029 0.000 2.580 107 S HA 0.464 4.934 4.470 -0.000 0.000 0.281 107 S C -0.820 173.756 174.600 -0.040 0.000 1.129 107 S CA -1.099 57.083 58.200 -0.030 0.000 0.862 107 S CB 0.748 63.931 63.200 -0.029 0.000 1.090 107 S HN 0.022 nan 8.310 nan 0.000 0.451 108 I N 1.739 122.290 120.570 -0.033 0.000 2.441 108 I HA 0.775 4.945 4.170 -0.000 0.000 0.295 108 I C -0.919 175.178 176.117 -0.033 0.000 0.994 108 I CA -1.149 60.129 61.300 -0.037 0.000 1.144 108 I CB 1.958 39.942 38.000 -0.026 0.000 1.314 108 I HN 0.542 nan 8.210 nan 0.000 0.445 109 V N 4.175 124.065 119.914 -0.041 0.000 2.711 109 V HA 0.212 4.332 4.120 -0.000 0.000 0.304 109 V C -0.848 175.234 176.094 -0.020 0.000 1.097 109 V CA -0.663 61.619 62.300 -0.030 0.000 0.906 109 V CB 2.249 34.050 31.823 -0.037 0.000 1.015 109 V HN 0.712 nan 8.190 nan 0.000 0.427 110 D N 3.217 123.614 120.400 -0.004 0.000 2.316 110 D HA 0.223 4.863 4.640 -0.000 0.000 0.245 110 D C -0.405 175.906 176.300 0.019 0.000 1.171 110 D CA 0.212 54.217 54.000 0.008 0.000 0.856 110 D CB 1.731 42.538 40.800 0.011 0.000 1.090 110 D HN 0.691 nan 8.370 nan 0.000 0.476 111 D N 2.493 122.912 120.400 0.031 0.000 2.740 111 D HA 0.068 4.708 4.640 -0.000 0.000 0.301 111 D C -0.621 175.713 176.300 0.057 0.000 1.408 111 D CA -0.266 53.762 54.000 0.046 0.000 0.808 111 D CB 0.329 41.163 40.800 0.056 0.000 1.128 111 D HN 0.139 nan 8.370 nan 0.000 0.465 112 T N 3.446 118.030 114.554 0.050 0.000 2.831 112 T HA 0.149 4.499 4.350 -0.000 0.000 0.291 112 T C -2.071 172.659 174.700 0.050 0.000 0.981 112 T CA -0.624 61.507 62.100 0.052 0.000 1.174 112 T CB 0.886 69.779 68.868 0.041 0.000 0.929 112 T HN 0.236 nan 8.240 nan 0.000 0.532 113 P HA 0.354 nan 4.420 nan 0.000 0.271 113 P C -0.905 176.417 177.300 0.036 0.000 1.218 113 P CA -0.382 62.737 63.100 0.031 0.000 0.780 113 P CB 0.955 32.664 31.700 0.016 0.000 0.901 114 V N 3.527 123.466 119.914 0.041 0.000 2.817 114 V HA 0.419 4.539 4.120 -0.000 0.000 0.303 114 V C -2.668 173.473 176.094 0.079 0.000 1.151 114 V CA -1.772 60.571 62.300 0.070 0.000 0.929 114 V CB 1.882 33.768 31.823 0.106 0.000 1.030 114 V HN 0.502 nan 8.190 nan 0.000 0.427 115 P HA 0.516 nan 4.420 nan 0.000 0.276 115 P C -0.831 176.630 177.300 0.268 0.000 1.252 115 P CA -0.250 62.885 63.100 0.057 0.000 0.802 115 P CB 0.381 32.099 31.700 0.030 0.000 1.035 116 H N 0.734 119.806 119.070 0.004 0.000 2.591 116 H HA 0.248 4.804 4.556 -0.000 0.000 0.302 116 H C -0.398 174.933 175.328 0.005 0.000 1.163 116 H CA -0.603 55.448 56.048 0.005 0.000 1.049 116 H CB -1.314 28.451 29.762 0.004 0.000 1.543 116 H HN 0.328 nan 8.280 nan 0.000 0.523 117 N N 0.342 119.116 118.700 0.123 0.000 2.413 117 N HA -0.116 4.624 4.740 -0.000 0.000 0.282 117 N C 0.761 176.299 175.510 0.047 0.000 1.368 117 N CA 0.836 53.926 53.050 0.066 0.000 0.627 117 N CB -0.677 37.841 38.487 0.052 0.000 0.899 117 N HN 0.685 nan 8.380 nan 0.000 0.517 118 G N -0.192 108.626 108.800 0.029 0.000 2.868 118 G HA2 0.185 4.145 3.960 -0.000 0.000 0.201 118 G HA3 0.185 4.145 3.960 -0.000 0.000 0.201 118 G C 0.217 175.120 174.900 0.006 0.000 1.130 118 G CA 0.420 45.528 45.100 0.013 0.000 0.777 118 G HN 0.561 nan 8.290 nan 0.000 0.680 119 C N 1.468 120.768 119.300 -0.001 0.000 2.355 119 C HA 0.685 5.145 4.460 -0.000 0.000 0.332 119 C C 0.667 175.658 174.990 0.002 0.000 1.255 119 C CA -1.050 57.965 59.018 -0.004 0.000 1.792 119 C CB 0.870 28.601 27.740 -0.016 0.000 2.300 119 C HN 0.565 nan 8.230 nan 0.000 0.515 120 R N 4.349 124.853 120.500 0.007 0.000 2.484 120 R HA 0.223 4.563 4.340 -0.000 0.000 0.293 120 R C -1.993 174.316 176.300 0.015 0.000 1.023 120 R CA -0.269 55.840 56.100 0.016 0.000 1.037 120 R CB 0.316 30.627 30.300 0.017 0.000 0.951 120 R HN 0.575 nan 8.270 nan 0.000 0.418 121 P HA 0.133 nan 4.420 nan 0.000 0.278 121 P C -1.193 176.148 177.300 0.068 0.000 1.258 121 P CA -0.585 62.532 63.100 0.029 0.000 0.811 121 P CB 0.725 32.458 31.700 0.055 0.000 1.063 122 K N 0.653 121.104 120.400 0.086 0.000 2.319 122 K HA 0.057 4.377 4.320 -0.000 0.000 0.265 122 K C 1.299 177.999 176.600 0.166 0.000 1.000 122 K CA -0.594 55.766 56.287 0.121 0.000 0.943 122 K CB 0.738 33.320 32.500 0.138 0.000 0.950 122 K HN 0.326 nan 8.250 nan 0.000 0.485 123 K N 1.889 122.350 120.400 0.102 0.000 2.066 123 K HA -0.328 3.992 4.320 -0.000 0.000 0.221 123 K C 1.882 178.521 176.600 0.065 0.000 1.056 123 K CA 2.045 58.373 56.287 0.069 0.000 0.950 123 K CB -0.086 32.437 32.500 0.039 0.000 0.726 123 K HN 0.633 nan 8.250 nan 0.000 0.456 124 K N -0.314 120.127 120.400 0.069 0.000 2.242 124 K HA -0.184 4.136 4.320 -0.000 0.000 0.206 124 K C 0.903 177.355 176.600 -0.247 0.000 1.045 124 K CA 1.625 57.863 56.287 -0.083 0.000 0.930 124 K CB -0.090 32.373 32.500 -0.061 0.000 0.726 124 K HN 0.248 nan 8.250 nan 0.000 0.462 125 F N -0.362 119.585 119.950 -0.006 0.000 2.698 125 F HA 0.265 4.792 4.527 -0.000 0.000 0.304 125 F C 1.703 177.501 175.800 -0.003 0.000 1.108 125 F CA -0.528 57.469 58.000 -0.006 0.000 1.263 125 F CB 0.393 39.394 39.000 0.002 0.000 1.013 125 F HN -0.148 nan 8.300 nan 0.000 0.532 126 R N 0.103 120.673 120.500 0.116 0.000 1.852 126 R HA 0.144 4.484 4.340 -0.000 0.000 0.161 126 R C 0.512 176.834 176.300 0.037 0.000 1.756 126 R CA -0.386 55.759 56.100 0.075 0.000 1.480 126 R CB -0.300 30.032 30.300 0.055 0.000 0.995 126 R HN -0.285 nan 8.270 nan 0.000 0.490 127 K N 1.582 121.991 120.400 0.015 0.000 4.478 127 K HA -0.228 4.092 4.320 -0.000 0.000 0.268 127 K C -0.332 176.271 176.600 0.003 0.000 0.711 127 K CA 0.801 57.089 56.287 0.001 0.000 0.607 127 K CB -1.079 31.411 32.500 -0.016 0.000 2.082 127 K HN 0.504 nan 8.250 nan 0.000 0.394 128 A N -0.183 122.645 122.820 0.013 0.000 3.421 128 A HA 0.726 5.046 4.320 -0.000 0.000 0.174 128 A C 0.095 177.687 177.584 0.013 0.000 0.804 128 A CA 0.724 52.770 52.037 0.015 0.000 1.121 128 A CB 0.165 19.182 19.000 0.028 0.000 1.911 128 A HN 1.014 nan 8.150 nan 0.000 0.759 129 S N 0.000 115.710 115.700 0.017 0.000 2.498 129 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 129 S CA 0.000 58.208 58.200 0.014 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