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 2z4m_1_K DATA FIRST_RESID 12 DATA SEQUENCE RKQVSDGVAH IHASFNNTIV TITDRQGNAL GWATAGGSGF RGSRKSTPFA DATA SEQUENCE AQVAAERCAD AVKEYGIKNL EVMVKGPGPG RESTIRALNA AGFRITNITD DATA SEQUENCE VTPIPHNGCR PPKKRRV 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 12 R HA 0.000 nan 4.340 nan 0.000 0.208 12 R C 0.000 176.159 176.300 -0.236 0.000 0.893 12 R CA 0.000 55.908 56.100 -0.321 0.000 0.921 12 R CB 0.000 29.878 30.300 -0.703 0.000 0.687 13 K N 0.937 121.175 120.400 -0.270 0.000 2.435 13 K HA 0.225 4.545 4.320 -0.000 0.000 0.199 13 K C -0.516 176.083 176.600 -0.001 0.000 1.153 13 K CA -0.094 56.153 56.287 -0.067 0.000 0.974 13 K CB 0.924 33.460 32.500 0.060 0.000 0.997 13 K HN 0.087 nan 8.250 nan 0.000 0.547 14 Q N 0.938 120.734 119.800 -0.006 0.000 2.417 14 Q HA -0.149 4.191 4.340 -0.000 0.000 0.362 14 Q C 0.563 176.616 176.000 0.087 0.000 1.384 14 Q CA 0.338 56.169 55.803 0.046 0.000 1.017 14 Q CB -1.493 27.252 28.738 0.012 0.000 1.157 14 Q HN 0.150 nan 8.270 nan 0.000 0.313 15 V N -0.810 119.190 119.914 0.144 0.000 2.949 15 V HA -0.096 4.024 4.120 -0.000 0.000 0.245 15 V C 1.532 177.683 176.094 0.094 0.000 1.086 15 V CA 1.066 63.437 62.300 0.118 0.000 1.097 15 V CB 0.104 32.009 31.823 0.136 0.000 0.762 15 V HN 0.773 nan 8.190 nan 0.000 0.470 16 S N 0.160 115.927 115.700 0.111 0.000 2.580 16 S HA -0.214 4.256 4.470 -0.000 0.000 0.251 16 S C 0.214 174.875 174.600 0.101 0.000 1.281 16 S CA 1.674 59.935 58.200 0.101 0.000 1.558 16 S CB -1.230 62.011 63.200 0.069 0.000 1.996 16 S HN 0.965 nan 8.310 nan 0.000 0.656 17 D N -0.820 119.628 120.400 0.080 0.000 2.878 17 D HA 0.575 5.215 4.640 -0.000 0.000 0.211 17 D C -0.077 176.238 176.300 0.025 0.000 1.271 17 D CA 0.086 54.118 54.000 0.055 0.000 0.845 17 D CB 1.264 42.091 40.800 0.044 0.000 1.679 17 D HN 0.395 nan 8.370 nan 0.000 0.536 18 G N -0.134 108.661 108.800 -0.008 0.000 2.793 18 G HA2 0.669 4.629 3.960 -0.000 0.000 0.248 18 G HA3 0.669 4.629 3.960 -0.000 0.000 0.248 18 G C -1.133 173.718 174.900 -0.082 0.000 1.198 18 G CA -0.142 44.936 45.100 -0.036 0.000 0.865 18 G HN 0.953 nan 8.290 nan 0.000 0.534 19 V N -2.663 117.179 119.914 -0.120 0.000 2.735 19 V HA 0.895 5.015 4.120 -0.000 0.000 0.310 19 V C -0.125 175.805 176.094 -0.274 0.000 1.061 19 V CA -0.656 61.518 62.300 -0.209 0.000 0.913 19 V CB 1.314 32.980 31.823 -0.262 0.000 1.005 19 V HN 1.746 nan 8.190 nan 0.000 0.428 20 A N 3.317 125.956 122.820 -0.302 0.000 2.273 20 A HA 0.683 5.003 4.320 -0.000 0.000 0.320 20 A C -0.272 177.154 177.584 -0.263 0.000 1.358 20 A CA -0.514 51.376 52.037 -0.246 0.000 0.910 20 A CB -0.026 18.845 19.000 -0.216 0.000 1.159 20 A HN 0.956 nan 8.150 nan 0.000 0.526 21 H N 2.015 121.061 119.070 -0.040 0.000 2.548 21 H HA 0.496 5.052 4.556 -0.000 0.000 0.331 21 H C -0.626 174.700 175.328 -0.003 0.000 1.093 21 H CA 0.206 56.241 56.048 -0.023 0.000 1.367 21 H CB 1.299 31.043 29.762 -0.031 0.000 1.455 21 H HN 0.542 nan 8.280 nan 0.000 0.519 22 I N 2.682 123.333 120.570 0.135 0.000 2.499 22 I HA 0.046 4.216 4.170 -0.000 0.000 0.288 22 I C -0.424 175.777 176.117 0.140 0.000 1.048 22 I CA -0.557 60.804 61.300 0.101 0.000 1.062 22 I CB 1.806 39.831 38.000 0.042 0.000 1.238 22 I HN 0.481 nan 8.210 nan 0.000 0.426 23 H N 5.697 124.767 119.070 0.001 0.000 2.700 23 H HA 0.563 5.119 4.556 -0.000 0.000 0.269 23 H C -0.136 175.174 175.328 -0.030 0.000 1.222 23 H CA -0.591 55.444 56.048 -0.021 0.000 1.254 23 H CB 1.229 30.970 29.762 -0.034 0.000 1.413 23 H HN 0.645 nan 8.280 nan 0.000 0.507 24 A N 4.301 127.004 122.820 -0.194 0.000 3.126 24 A HA 0.285 4.605 4.320 -0.000 0.000 0.268 24 A C 0.562 177.947 177.584 -0.331 0.000 1.605 24 A CA -0.125 51.788 52.037 -0.207 0.000 1.305 24 A CB -0.958 17.944 19.000 -0.163 0.000 1.160 24 A HN 0.686 nan 8.150 nan 0.000 0.609 25 S N -0.228 115.256 115.700 -0.360 0.000 2.593 25 S HA 0.323 4.793 4.470 -0.000 0.000 0.269 25 S C 0.579 175.088 174.600 -0.151 0.000 1.334 25 S CA -0.184 57.840 58.200 -0.294 0.000 1.015 25 S CB 0.049 63.132 63.200 -0.196 0.000 0.912 25 S HN 0.372 nan 8.310 nan 0.000 0.541 26 F N 1.460 121.361 119.950 -0.083 0.000 2.494 26 F HA 0.036 4.563 4.527 -0.000 0.000 0.298 26 F C 1.946 177.727 175.800 -0.032 0.000 1.106 26 F CA 0.933 58.904 58.000 -0.049 0.000 1.452 26 F CB -0.254 38.724 39.000 -0.037 0.000 1.085 26 F HN 0.596 nan 8.300 nan 0.000 0.569 27 N N -1.561 117.222 118.700 0.138 0.000 2.266 27 N HA 0.075 4.815 4.740 -0.000 0.000 0.217 27 N C -0.250 175.296 175.510 0.061 0.000 1.211 27 N CA 0.160 53.266 53.050 0.093 0.000 0.881 27 N CB 0.520 39.056 38.487 0.081 0.000 1.153 27 N HN 0.224 nan 8.380 nan 0.000 0.489 28 N N -0.532 118.193 118.700 0.041 0.000 2.396 28 N HA 0.337 5.077 4.740 -0.000 0.000 0.275 28 N C -1.765 173.758 175.510 0.022 0.000 1.218 28 N CA -0.201 52.878 53.050 0.047 0.000 0.812 28 N CB 1.863 40.390 38.487 0.067 0.000 1.592 28 N HN -0.240 nan 8.380 nan 0.000 0.480 29 T N 1.705 116.286 114.554 0.045 0.000 2.881 29 T HA 0.492 4.842 4.350 -0.000 0.000 0.291 29 T C -0.472 174.279 174.700 0.085 0.000 0.990 29 T CA -0.528 61.596 62.100 0.040 0.000 0.976 29 T CB 0.589 69.467 68.868 0.016 0.000 0.970 29 T HN 0.481 nan 8.240 nan 0.000 0.438 30 I N 0.286 120.921 120.570 0.109 0.000 2.689 30 I HA 0.916 5.086 4.170 -0.000 0.000 0.299 30 I C -0.820 175.370 176.117 0.123 0.000 1.059 30 I CA -1.558 59.816 61.300 0.124 0.000 1.055 30 I CB 2.252 40.303 38.000 0.085 0.000 1.243 30 I HN 0.450 nan 8.210 nan 0.000 0.425 31 V N 1.282 121.282 119.914 0.143 0.000 2.531 31 V HA 0.693 4.813 4.120 -0.000 0.000 0.301 31 V C -0.345 175.850 176.094 0.170 0.000 1.034 31 V CA -0.193 62.179 62.300 0.120 0.000 0.865 31 V CB 1.109 32.976 31.823 0.075 0.000 0.995 31 V HN 0.860 nan 8.190 nan 0.000 0.424 32 T N 6.785 121.428 114.554 0.149 0.000 2.815 32 T HA 0.592 4.942 4.350 -0.000 0.000 0.289 32 T C -0.364 174.400 174.700 0.108 0.000 1.000 32 T CA -0.252 61.957 62.100 0.182 0.000 0.958 32 T CB 1.033 69.984 68.868 0.139 0.000 0.944 32 T HN 0.581 nan 8.240 nan 0.000 0.442 33 I N 3.836 124.434 120.570 0.046 0.000 2.325 33 I HA 0.459 4.629 4.170 -0.000 0.000 0.291 33 I C 0.774 176.867 176.117 -0.041 0.000 1.019 33 I CA -0.216 61.055 61.300 -0.048 0.000 1.302 33 I CB 0.758 38.689 38.000 -0.116 0.000 1.401 33 I HN 0.621 nan 8.210 nan 0.000 0.485 34 T N 3.943 118.477 114.554 -0.034 0.000 2.916 34 T HA 0.395 4.745 4.350 -0.000 0.000 0.305 34 T C -0.658 174.023 174.700 -0.031 0.000 1.119 34 T CA -0.833 61.254 62.100 -0.022 0.000 1.008 34 T CB 1.512 70.417 68.868 0.062 0.000 1.129 34 T HN 0.609 nan 8.240 nan 0.000 0.480 35 D N 2.511 122.895 120.400 -0.028 0.000 2.370 35 D HA 0.043 4.683 4.640 -0.000 0.000 0.235 35 D C 1.193 177.494 176.300 0.003 0.000 1.228 35 D CA -0.263 53.733 54.000 -0.007 0.000 0.884 35 D CB 0.570 41.380 40.800 0.016 0.000 1.201 35 D HN 0.647 nan 8.370 nan 0.000 0.456 36 R N -0.212 120.289 120.500 0.002 0.000 2.355 36 R HA -0.131 4.209 4.340 -0.000 0.000 0.219 36 R C 1.710 178.022 176.300 0.020 0.000 1.107 36 R CA 0.769 56.871 56.100 0.004 0.000 1.021 36 R CB -0.154 30.147 30.300 0.002 0.000 0.852 36 R HN 0.518 nan 8.270 nan 0.000 0.475 37 Q N -0.778 119.035 119.800 0.023 0.000 2.123 37 Q HA -0.019 4.321 4.340 -0.000 0.000 0.199 37 Q C 1.548 177.567 176.000 0.032 0.000 0.966 37 Q CA 1.579 57.397 55.803 0.025 0.000 0.845 37 Q CB 0.347 29.099 28.738 0.024 0.000 0.907 37 Q HN 0.594 nan 8.270 nan 0.000 0.439 38 G N 0.609 109.435 108.800 0.043 0.000 2.227 38 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.168 38 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.168 38 G C -0.135 174.783 174.900 0.029 0.000 1.006 38 G CA -0.444 44.689 45.100 0.056 0.000 0.684 38 G HN 0.177 nan 8.290 nan 0.000 0.489 39 N N 1.846 120.559 118.700 0.023 0.000 2.405 39 N HA 0.492 5.232 4.740 -0.000 0.000 0.260 39 N C 0.671 176.185 175.510 0.006 0.000 1.152 39 N CA 0.729 53.788 53.050 0.015 0.000 0.948 39 N CB 1.402 39.902 38.487 0.021 0.000 1.111 39 N HN 0.690 nan 8.380 nan 0.000 0.485 40 A N 2.933 125.761 122.820 0.014 0.000 2.548 40 A HA 0.064 4.384 4.320 -0.000 0.000 0.247 40 A C 1.230 178.796 177.584 -0.029 0.000 1.067 40 A CA 0.142 52.194 52.037 0.026 0.000 0.757 40 A CB 0.012 19.057 19.000 0.075 0.000 0.996 40 A HN 0.783 nan 8.150 nan 0.000 0.504 41 L N 2.257 123.403 121.223 -0.128 0.000 2.575 41 L HA 0.406 4.746 4.340 -0.000 0.000 0.228 41 L C 1.159 177.855 176.870 -0.289 0.000 1.075 41 L CA 0.652 55.254 54.840 -0.396 0.000 0.867 41 L CB 0.069 41.705 42.059 -0.704 0.000 1.097 41 L HN 0.859 nan 8.230 nan 0.000 0.485 42 G N -0.761 107.979 108.800 -0.101 0.000 2.519 42 G HA2 0.424 4.384 3.960 -0.000 0.000 0.292 42 G HA3 0.424 4.384 3.960 -0.000 0.000 0.292 42 G C -2.503 172.441 174.900 0.073 0.000 1.507 42 G CA -0.502 44.549 45.100 -0.081 0.000 0.806 42 G HN 0.059 nan 8.290 nan 0.000 0.523 43 W N -0.440 120.838 121.300 -0.036 0.000 3.275 43 W HA 0.790 5.450 4.660 -0.000 0.000 0.306 43 W C -0.983 175.527 176.519 -0.014 0.000 1.259 43 W CA -1.065 56.265 57.345 -0.026 0.000 1.194 43 W CB 1.127 30.572 29.460 -0.025 0.000 1.375 43 W HN 1.482 nan 8.180 nan 0.000 0.564 44 A N 1.280 124.310 122.820 0.350 0.000 2.479 44 A HA 0.845 5.165 4.320 -0.000 0.000 0.296 44 A C -1.232 176.575 177.584 0.371 0.000 1.121 44 A CA -0.665 51.507 52.037 0.225 0.000 0.743 44 A CB 1.996 21.035 19.000 0.064 0.000 1.323 44 A HN 0.732 nan 8.150 nan 0.000 0.415 45 T N -0.554 114.169 114.554 0.282 0.000 2.916 45 T HA 0.554 4.904 4.350 -0.000 0.000 0.298 45 T C 1.011 175.794 174.700 0.138 0.000 1.031 45 T CA 0.440 62.673 62.100 0.222 0.000 0.993 45 T CB 1.259 70.282 68.868 0.258 0.000 1.045 45 T HN 1.753 nan 8.240 nan 0.000 0.454 46 A N 4.007 126.905 122.820 0.131 0.000 1.849 46 A HA 0.063 4.383 4.320 -0.000 0.000 0.216 46 A C 2.393 180.083 177.584 0.176 0.000 1.225 46 A CA 2.555 54.691 52.037 0.166 0.000 0.653 46 A CB -1.713 17.375 19.000 0.147 0.000 0.844 46 A HN 1.327 nan 8.150 nan 0.000 0.453 47 G N -1.182 107.713 108.800 0.157 0.000 2.499 47 G HA2 0.019 3.979 3.960 -0.000 0.000 0.221 47 G HA3 0.019 3.979 3.960 -0.000 0.000 0.221 47 G C 1.247 176.175 174.900 0.046 0.000 1.109 47 G CA 1.274 46.450 45.100 0.126 0.000 0.749 47 G HN 1.012 nan 8.290 nan 0.000 0.568 48 G N -0.507 108.326 108.800 0.056 0.000 3.026 48 G HA2 0.254 4.214 3.960 -0.000 0.000 0.208 48 G HA3 0.254 4.214 3.960 -0.000 0.000 0.208 48 G C 0.743 175.609 174.900 -0.057 0.000 1.169 48 G CA 0.515 45.636 45.100 0.036 0.000 0.788 48 G HN 0.321 nan 8.290 nan 0.000 0.533 49 S N 0.222 115.829 115.700 -0.155 0.000 2.499 49 S HA 0.563 5.033 4.470 -0.000 0.000 0.238 49 S C 0.991 175.204 174.600 -0.646 0.000 1.205 49 S CA -0.024 57.991 58.200 -0.307 0.000 1.203 49 S CB 0.589 63.637 63.200 -0.253 0.000 0.954 49 S HN 1.018 nan 8.310 nan 0.000 0.484 50 G N 2.565 111.083 108.800 -0.471 0.000 2.754 50 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.241 50 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.241 50 G C -0.278 174.376 174.900 -0.408 0.000 1.281 50 G CA -0.375 44.421 45.100 -0.507 0.000 0.971 50 G HN 0.757 nan 8.290 nan 0.000 0.569 51 F N 2.041 121.985 119.950 -0.008 0.000 2.377 51 F HA 0.416 4.943 4.527 -0.000 0.000 0.407 51 F C 0.830 176.633 175.800 0.005 0.000 0.934 51 F CA -0.154 57.850 58.000 0.006 0.000 1.162 51 F CB -0.216 38.790 39.000 0.009 0.000 0.882 51 F HN 0.592 nan 8.300 nan 0.000 0.553 52 R N 2.002 122.645 120.500 0.239 0.000 2.875 52 R HA 0.687 5.027 4.340 -0.000 0.000 0.251 52 R C 1.128 177.506 176.300 0.129 0.000 1.123 52 R CA -0.545 55.650 56.100 0.159 0.000 1.064 52 R CB 0.639 30.994 30.300 0.092 0.000 1.205 52 R HN 0.984 nan 8.270 nan 0.000 0.503 53 G N 0.649 109.505 108.800 0.093 0.000 2.685 53 G HA2 -0.446 3.514 3.960 -0.000 0.000 0.329 53 G HA3 -0.446 3.514 3.960 -0.000 0.000 0.329 53 G C 1.086 176.020 174.900 0.056 0.000 1.271 53 G CA 1.995 47.135 45.100 0.067 0.000 1.003 53 G HN 0.680 nan 8.290 nan 0.000 0.549 54 S N 0.082 115.808 115.700 0.043 0.000 2.378 54 S HA -0.252 4.218 4.470 -0.000 0.000 0.229 54 S C 2.166 176.768 174.600 0.004 0.000 1.052 54 S CA 2.305 60.521 58.200 0.026 0.000 1.084 54 S CB -0.405 62.809 63.200 0.024 0.000 0.950 54 S HN 0.686 nan 8.310 nan 0.000 0.440 55 R N 2.223 122.725 120.500 0.003 0.000 2.148 55 R HA -0.001 4.339 4.340 -0.000 0.000 0.223 55 R C 2.260 178.415 176.300 -0.241 0.000 1.088 55 R CA 1.636 57.678 56.100 -0.097 0.000 0.985 55 R CB -0.428 29.848 30.300 -0.040 0.000 0.880 55 R HN 0.780 nan 8.270 nan 0.000 0.451 56 K N -0.588 119.796 120.400 -0.026 0.000 2.442 56 K HA -0.012 4.308 4.320 -0.000 0.000 0.198 56 K C 1.033 177.627 176.600 -0.010 0.000 1.042 56 K CA 1.225 57.550 56.287 0.063 0.000 0.958 56 K CB 0.002 32.634 32.500 0.219 0.000 0.766 56 K HN -0.136 nan 8.250 nan 0.000 0.474 57 S N 0.976 116.661 115.700 -0.025 0.000 2.560 57 S HA 0.160 4.630 4.470 -0.000 0.000 0.227 57 S C -0.643 173.943 174.600 -0.024 0.000 1.280 57 S CA -0.361 57.837 58.200 -0.002 0.000 1.260 57 S CB -0.525 62.698 63.200 0.039 0.000 1.002 57 S HN 0.521 nan 8.310 nan 0.000 0.509 58 T N -1.203 113.306 114.554 -0.074 0.000 2.865 58 T HA 0.592 4.942 4.350 -0.000 0.000 0.294 58 T C -2.276 172.400 174.700 -0.041 0.000 1.119 58 T CA -1.522 60.546 62.100 -0.053 0.000 1.007 58 T CB 1.592 70.420 68.868 -0.066 0.000 1.225 58 T HN -0.023 nan 8.240 nan 0.000 0.515 59 P HA -0.087 nan 4.420 nan 0.000 0.215 59 P C 1.529 178.877 177.300 0.081 0.000 1.157 59 P CA 1.063 64.182 63.100 0.031 0.000 0.863 59 P CB -0.169 31.555 31.700 0.040 0.000 0.787 60 F N 1.314 121.218 119.950 -0.077 0.000 2.087 60 F HA -0.304 4.223 4.527 -0.000 0.000 0.299 60 F C 2.289 178.064 175.800 -0.042 0.000 1.100 60 F CA 1.725 59.685 58.000 -0.066 0.000 1.226 60 F CB -0.592 38.339 39.000 -0.116 0.000 0.983 60 F HN -0.048 nan 8.300 nan 0.000 0.479 61 A N 0.997 123.579 122.820 -0.396 0.000 1.859 61 A HA -0.311 4.009 4.320 -0.000 0.000 0.218 61 A C 2.392 179.948 177.584 -0.046 0.000 1.209 61 A CA 2.625 54.449 52.037 -0.354 0.000 0.639 61 A CB -1.814 17.009 19.000 -0.295 0.000 0.835 61 A HN 0.648 nan 8.150 nan 0.000 0.450 62 A N -1.149 121.662 122.820 -0.014 0.000 1.997 62 A HA -0.314 4.006 4.320 -0.000 0.000 0.221 62 A C 2.185 179.790 177.584 0.035 0.000 1.172 62 A CA 2.301 54.354 52.037 0.026 0.000 0.645 62 A CB -0.686 18.325 19.000 0.018 0.000 0.813 62 A HN 0.769 nan 8.150 nan 0.000 0.454 63 Q N -0.728 119.095 119.800 0.037 0.000 1.993 63 Q HA -0.148 4.192 4.340 -0.000 0.000 0.202 63 Q C 2.033 178.069 176.000 0.059 0.000 0.984 63 Q CA 2.175 58.025 55.803 0.078 0.000 0.837 63 Q CB -0.395 28.448 28.738 0.175 0.000 0.902 63 Q HN 0.438 nan 8.270 nan 0.000 0.423 64 V N 0.564 120.482 119.914 0.006 0.000 2.568 64 V HA -0.245 3.875 4.120 -0.000 0.000 0.253 64 V C 1.932 178.030 176.094 0.007 0.000 1.072 64 V CA 2.014 64.315 62.300 0.003 0.000 1.084 64 V CB -0.624 31.154 31.823 -0.075 0.000 0.676 64 V HN 0.542 nan 8.190 nan 0.000 0.469 65 A N -0.062 122.771 122.820 0.023 0.000 1.832 65 A HA 0.061 4.381 4.320 -0.000 0.000 0.214 65 A C 2.502 180.111 177.584 0.041 0.000 1.204 65 A CA 1.937 53.994 52.037 0.034 0.000 0.606 65 A CB -1.360 17.679 19.000 0.065 0.000 0.849 65 A HN 0.816 nan 8.150 nan 0.000 0.445 66 A N 0.998 123.847 122.820 0.049 0.000 1.881 66 A HA -0.342 3.978 4.320 -0.000 0.000 0.219 66 A C 1.994 179.612 177.584 0.056 0.000 1.215 66 A CA 2.689 54.754 52.037 0.046 0.000 0.648 66 A CB -1.209 17.817 19.000 0.043 0.000 0.832 66 A HN 0.811 nan 8.150 nan 0.000 0.455 67 E N -0.395 119.846 120.200 0.069 0.000 2.097 67 E HA -0.312 4.038 4.350 -0.000 0.000 0.196 67 E C 2.176 178.814 176.600 0.064 0.000 1.000 67 E CA 1.480 57.931 56.400 0.085 0.000 0.804 67 E CB -0.477 29.270 29.700 0.079 0.000 0.740 67 E HN 0.681 nan 8.360 nan 0.000 0.454 68 R N 0.641 121.161 120.500 0.033 0.000 2.120 68 R HA -0.150 4.190 4.340 -0.000 0.000 0.234 68 R C 2.419 178.715 176.300 -0.006 0.000 1.123 68 R CA 1.466 57.568 56.100 0.003 0.000 0.975 68 R CB -0.622 29.663 30.300 -0.025 0.000 0.866 68 R HN 0.426 nan 8.270 nan 0.000 0.446 69 C N 0.275 119.581 119.300 0.010 0.000 2.436 69 C HA 0.027 4.487 4.460 -0.000 0.000 0.277 69 C C 2.901 177.904 174.990 0.022 0.000 1.241 69 C CA 1.143 60.160 59.018 -0.003 0.000 1.721 69 C CB -1.092 26.661 27.740 0.023 0.000 2.043 69 C HN 0.673 nan 8.230 nan 0.000 0.472 70 A N -0.023 122.848 122.820 0.086 0.000 1.986 70 A HA -0.233 4.087 4.320 -0.000 0.000 0.220 70 A C 1.815 179.483 177.584 0.140 0.000 1.171 70 A CA 2.279 54.435 52.037 0.199 0.000 0.640 70 A CB -0.958 18.291 19.000 0.413 0.000 0.811 70 A HN 0.723 nan 8.150 nan 0.000 0.451 71 D N -0.999 119.445 120.400 0.074 0.000 2.407 71 D HA 0.142 4.782 4.640 -0.000 0.000 0.234 71 D C 1.218 177.533 176.300 0.024 0.000 1.029 71 D CA 1.053 55.076 54.000 0.039 0.000 0.937 71 D CB -0.062 40.744 40.800 0.010 0.000 0.882 71 D HN 0.394 nan 8.370 nan 0.000 0.531 72 A N -1.084 121.754 122.820 0.031 0.000 1.933 72 A HA 0.123 4.443 4.320 -0.000 0.000 0.198 72 A C 2.010 179.648 177.584 0.090 0.000 1.617 72 A CA 0.514 52.564 52.037 0.022 0.000 1.039 72 A CB -0.089 18.870 19.000 -0.068 0.000 1.066 72 A HN 0.163 nan 8.150 nan 0.000 0.484 73 V N -1.392 118.564 119.914 0.070 0.000 2.788 73 V HA 0.028 4.148 4.120 -0.000 0.000 0.251 73 V C 1.890 178.116 176.094 0.220 0.000 1.068 73 V CA 1.941 64.283 62.300 0.071 0.000 1.090 73 V CB -0.868 30.938 31.823 -0.028 0.000 0.710 73 V HN 0.388 nan 8.190 nan 0.000 0.467 74 K N 0.302 120.843 120.400 0.236 0.000 2.152 74 K HA -0.161 4.159 4.320 -0.000 0.000 0.206 74 K C 2.160 178.859 176.600 0.164 0.000 1.048 74 K CA 1.667 58.084 56.287 0.217 0.000 0.933 74 K CB -0.144 32.429 32.500 0.122 0.000 0.721 74 K HN 0.506 nan 8.250 nan 0.000 0.447 75 E N -0.156 120.145 120.200 0.167 0.000 2.267 75 E HA -0.193 4.157 4.350 -0.000 0.000 0.197 75 E C 1.145 177.813 176.600 0.114 0.000 0.998 75 E CA 1.096 57.564 56.400 0.113 0.000 0.830 75 E CB -0.309 29.449 29.700 0.097 0.000 0.751 75 E HN 0.412 nan 8.360 nan 0.000 0.491 76 Y N 0.642 120.965 120.300 0.038 0.000 2.519 76 Y HA 0.196 4.746 4.550 -0.000 0.000 0.311 76 Y C 1.379 177.304 175.900 0.042 0.000 1.207 76 Y CA 0.463 58.586 58.100 0.038 0.000 1.289 76 Y CB -0.214 38.274 38.460 0.046 0.000 1.059 76 Y HN 0.124 nan 8.280 nan 0.000 0.507 77 G N 0.959 109.844 108.800 0.143 0.000 2.314 77 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.292 77 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.292 77 G C -0.142 174.833 174.900 0.124 0.000 1.059 77 G CA -0.114 45.041 45.100 0.092 0.000 0.982 77 G HN 0.144 nan 8.290 nan 0.000 0.505 78 I N -0.214 120.464 120.570 0.180 0.000 2.474 78 I HA 0.304 4.474 4.170 -0.000 0.000 0.287 78 I C 1.093 177.330 176.117 0.200 0.000 1.048 78 I CA -0.229 61.212 61.300 0.236 0.000 1.383 78 I CB 1.303 39.529 38.000 0.377 0.000 1.412 78 I HN 0.154 nan 8.210 nan 0.000 0.531 79 K N 4.751 125.259 120.400 0.181 0.000 2.354 79 K HA 0.142 4.462 4.320 -0.000 0.000 0.210 79 K C 0.274 177.003 176.600 0.214 0.000 1.184 79 K CA 0.306 56.662 56.287 0.114 0.000 0.880 79 K CB -0.031 32.506 32.500 0.062 0.000 1.328 79 K HN 0.733 nan 8.250 nan 0.000 0.466 80 N N 1.088 119.896 118.700 0.182 0.000 2.471 80 N HA 0.680 5.420 4.740 -0.000 0.000 0.288 80 N C -0.552 175.026 175.510 0.114 0.000 1.220 80 N CA -0.985 52.160 53.050 0.158 0.000 0.893 80 N CB 1.975 40.512 38.487 0.084 0.000 1.256 80 N HN 0.125 nan 8.380 nan 0.000 0.534 81 L N -4.311 116.938 121.223 0.044 0.000 2.789 81 L HA 0.550 4.890 4.340 -0.000 0.000 0.258 81 L C -1.518 175.314 176.870 -0.064 0.000 0.966 81 L CA -1.065 53.749 54.840 -0.043 0.000 0.916 81 L CB 1.585 43.553 42.059 -0.151 0.000 1.475 81 L HN 0.590 nan 8.230 nan 0.000 0.418 82 E N 0.578 120.727 120.200 -0.086 0.000 2.292 82 E HA 0.691 5.041 4.350 -0.000 0.000 0.258 82 E C -1.209 175.315 176.600 -0.126 0.000 1.115 82 E CA -0.910 55.438 56.400 -0.087 0.000 0.929 82 E CB 2.270 31.922 29.700 -0.081 0.000 1.161 82 E HN 0.465 nan 8.360 nan 0.000 0.453 83 V N 1.965 121.815 119.914 -0.107 0.000 2.487 83 V HA 0.344 4.464 4.120 -0.000 0.000 0.298 83 V C -0.766 175.261 176.094 -0.111 0.000 1.028 83 V CA -0.690 61.542 62.300 -0.114 0.000 0.860 83 V CB 1.404 33.184 31.823 -0.072 0.000 0.991 83 V HN 0.584 nan 8.190 nan 0.000 0.427 84 M N 6.042 125.554 119.600 -0.147 0.000 2.046 84 M HA 0.613 5.093 4.480 -0.000 0.000 0.309 84 M C -1.011 175.288 176.300 -0.001 0.000 0.935 84 M CA -0.122 55.123 55.300 -0.091 0.000 0.915 84 M CB 1.423 33.892 32.600 -0.218 0.000 1.474 84 M HN 0.476 nan 8.290 nan 0.000 0.415 85 V N 4.028 123.949 119.914 0.012 0.000 2.628 85 V HA 0.800 4.920 4.120 -0.000 0.000 0.306 85 V C -0.798 175.313 176.094 0.028 0.000 1.045 85 V CA -0.929 61.383 62.300 0.021 0.000 0.905 85 V CB 2.032 33.851 31.823 -0.007 0.000 0.997 85 V HN 0.771 nan 8.190 nan 0.000 0.436 86 K N 1.839 122.257 120.400 0.031 0.000 2.543 86 K HA 0.835 5.155 4.320 -0.000 0.000 0.255 86 K C -0.391 176.182 176.600 -0.045 0.000 0.934 86 K CA -0.292 56.006 56.287 0.019 0.000 0.810 86 K CB 2.234 34.776 32.500 0.071 0.000 1.315 86 K HN 1.677 nan 8.250 nan 0.000 0.433 87 G N 2.298 111.048 108.800 -0.084 0.000 2.650 87 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.686 87 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.686 87 G C -2.790 171.973 174.900 -0.228 0.000 1.205 87 G CA -0.509 44.485 45.100 -0.176 0.000 0.781 87 G HN 0.538 nan 8.290 nan 0.000 0.648 88 P HA 0.518 nan 4.420 nan 0.000 0.322 88 P C 1.273 178.244 177.300 -0.547 0.000 1.414 88 P CA 1.429 64.262 63.100 -0.445 0.000 0.876 88 P CB -0.222 31.119 31.700 -0.598 0.000 2.176 89 G N 0.290 108.575 108.800 -0.858 0.000 2.960 89 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.267 89 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.267 89 G C -2.427 172.337 174.900 -0.226 0.000 1.492 89 G CA -0.166 44.608 45.100 -0.544 0.000 0.953 89 G HN 0.591 nan 8.290 nan 0.000 0.555 90 P HA 0.345 nan 4.420 nan 0.000 0.275 90 P C 1.242 178.506 177.300 -0.060 0.000 1.270 90 P CA 1.363 64.429 63.100 -0.057 0.000 0.791 90 P CB 0.074 31.762 31.700 -0.020 0.000 1.089 91 G N 0.001 108.784 108.800 -0.029 0.000 2.205 91 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.269 91 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.269 91 G C 1.431 176.312 174.900 -0.032 0.000 0.977 91 G CA 0.571 45.661 45.100 -0.018 0.000 0.652 91 G HN 0.654 nan 8.290 nan 0.000 0.539 92 R N 0.740 121.206 120.500 -0.057 0.000 2.159 92 R HA -0.055 4.285 4.340 -0.000 0.000 0.237 92 R C 1.999 178.276 176.300 -0.038 0.000 1.131 92 R CA 2.386 58.445 56.100 -0.067 0.000 0.982 92 R CB -0.179 30.064 30.300 -0.096 0.000 0.868 92 R HN 0.707 nan 8.270 nan 0.000 0.453 93 E N -1.602 118.584 120.200 -0.024 0.000 2.406 93 E HA 0.022 4.372 4.350 -0.000 0.000 0.204 93 E C 1.552 178.154 176.600 0.003 0.000 0.820 93 E CA 0.396 56.789 56.400 -0.011 0.000 1.136 93 E CB 0.076 29.771 29.700 -0.009 0.000 1.129 93 E HN 0.118 nan 8.360 nan 0.000 0.530 94 S N 0.753 116.458 115.700 0.009 0.000 2.393 94 S HA -0.330 4.140 4.470 -0.000 0.000 0.235 94 S C 2.203 176.823 174.600 0.032 0.000 1.061 94 S CA 2.420 60.636 58.200 0.028 0.000 1.129 94 S CB -0.725 62.497 63.200 0.037 0.000 1.011 94 S HN 0.363 nan 8.310 nan 0.000 0.436 95 T N 1.199 115.767 114.554 0.023 0.000 2.685 95 T HA -0.160 4.190 4.350 -0.000 0.000 0.268 95 T C 1.696 176.407 174.700 0.019 0.000 1.034 95 T CA 1.980 64.094 62.100 0.024 0.000 1.149 95 T CB -0.713 68.164 68.868 0.014 0.000 0.860 95 T HN 0.551 nan 8.240 nan 0.000 0.449 96 I N 0.067 120.642 120.570 0.009 0.000 2.163 96 I HA -0.169 4.001 4.170 -0.000 0.000 0.243 96 I C 3.006 179.137 176.117 0.023 0.000 1.085 96 I CA 1.533 62.836 61.300 0.004 0.000 1.347 96 I CB -0.488 37.511 38.000 -0.002 0.000 1.044 96 I HN 0.180 nan 8.210 nan 0.000 0.408 97 R N 0.911 121.430 120.500 0.030 0.000 2.070 97 R HA -0.159 4.181 4.340 -0.000 0.000 0.232 97 R C 2.566 178.901 176.300 0.059 0.000 1.138 97 R CA 1.754 57.879 56.100 0.041 0.000 0.936 97 R CB -0.621 29.702 30.300 0.039 0.000 0.839 97 R HN 0.396 nan 8.270 nan 0.000 0.429 98 A N 1.277 124.136 122.820 0.065 0.000 1.892 98 A HA -0.216 4.104 4.320 -0.000 0.000 0.218 98 A C 2.081 179.725 177.584 0.100 0.000 1.188 98 A CA 1.470 53.556 52.037 0.082 0.000 0.631 98 A CB -0.695 18.357 19.000 0.086 0.000 0.822 98 A HN 0.295 nan 8.150 nan 0.000 0.447 99 L N 1.382 122.656 121.223 0.085 0.000 1.971 99 L HA -0.246 4.094 4.340 -0.000 0.000 0.215 99 L C 2.287 179.277 176.870 0.199 0.000 1.072 99 L CA 2.850 57.752 54.840 0.104 0.000 0.758 99 L CB -0.941 41.116 42.059 -0.002 0.000 0.889 99 L HN 0.662 nan 8.230 nan 0.000 0.433 100 N N -0.061 118.719 118.700 0.132 0.000 2.166 100 N HA -0.204 4.536 4.740 -0.000 0.000 0.186 100 N C 1.673 177.267 175.510 0.140 0.000 1.019 100 N CA 1.615 54.758 53.050 0.155 0.000 0.856 100 N CB -0.143 38.396 38.487 0.087 0.000 0.993 100 N HN 0.503 nan 8.380 nan 0.000 0.426 101 A N 0.845 123.728 122.820 0.106 0.000 2.015 101 A HA 0.172 4.492 4.320 -0.000 0.000 0.219 101 A C 2.242 179.870 177.584 0.073 0.000 1.163 101 A CA 1.346 53.428 52.037 0.076 0.000 0.646 101 A CB -0.783 18.256 19.000 0.065 0.000 0.806 101 A HN 0.496 nan 8.150 nan 0.000 0.448 102 A N -1.000 121.890 122.820 0.117 0.000 2.264 102 A HA 0.396 4.716 4.320 -0.000 0.000 0.207 102 A C 1.422 178.984 177.584 -0.036 0.000 1.196 102 A CA 1.028 53.116 52.037 0.086 0.000 0.778 102 A CB -1.328 17.783 19.000 0.185 0.000 0.779 102 A HN 1.995 nan 8.150 nan 0.000 0.483 103 G N -1.585 107.198 108.800 -0.028 0.000 2.756 103 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.272 103 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.272 103 G C -0.597 174.110 174.900 -0.321 0.000 1.128 103 G CA -0.278 44.733 45.100 -0.148 0.000 1.145 103 G HN 0.375 nan 8.290 nan 0.000 0.545 104 F N -0.314 119.641 119.950 0.009 0.000 2.562 104 F HA 0.575 5.102 4.527 -0.000 0.000 0.319 104 F C 0.502 176.305 175.800 0.004 0.000 1.154 104 F CA -1.468 56.536 58.000 0.007 0.000 0.931 104 F CB 2.035 41.038 39.000 0.005 0.000 1.198 104 F HN 0.207 nan 8.300 nan 0.000 0.444 105 R N 4.512 125.138 120.500 0.209 0.000 2.606 105 R HA 0.228 4.568 4.340 -0.000 0.000 0.276 105 R C -0.308 176.058 176.300 0.110 0.000 1.416 105 R CA 0.102 56.274 56.100 0.120 0.000 1.064 105 R CB -0.740 29.612 30.300 0.086 0.000 1.117 105 R HN 0.697 nan 8.270 nan 0.000 0.543 106 I N 3.069 123.693 120.570 0.091 0.000 2.634 106 I HA 0.046 4.216 4.170 -0.000 0.000 0.284 106 I C 0.747 176.881 176.117 0.027 0.000 1.124 106 I CA 0.565 61.894 61.300 0.048 0.000 1.417 106 I CB 1.012 39.034 38.000 0.037 0.000 1.396 106 I HN 0.881 nan 8.210 nan 0.000 0.571 107 T N 2.939 117.498 114.554 0.009 0.000 3.463 107 T HA 0.332 4.682 4.350 -0.000 0.000 0.203 107 T C 0.237 174.935 174.700 -0.004 0.000 0.955 107 T CA -0.397 61.706 62.100 0.005 0.000 1.230 107 T CB -0.202 68.668 68.868 0.003 0.000 1.392 107 T HN 0.535 nan 8.240 nan 0.000 0.361 108 N N 0.884 119.576 118.700 -0.014 0.000 2.405 108 N HA 0.696 5.436 4.740 -0.000 0.000 0.299 108 N C -1.261 174.233 175.510 -0.027 0.000 1.075 108 N CA -0.638 52.402 53.050 -0.017 0.000 0.884 108 N CB 1.532 40.009 38.487 -0.016 0.000 1.194 108 N HN 0.510 nan 8.380 nan 0.000 0.491 109 I N 0.461 121.019 120.570 -0.021 0.000 2.466 109 I HA 0.454 4.624 4.170 -0.000 0.000 0.289 109 I C -0.543 175.563 176.117 -0.018 0.000 1.026 109 I CA -0.797 60.488 61.300 -0.025 0.000 1.078 109 I CB 1.862 39.851 38.000 -0.019 0.000 1.249 109 I HN 0.451 nan 8.210 nan 0.000 0.429 110 T N 0.029 114.571 114.554 -0.020 0.000 2.909 110 T HA 0.363 4.713 4.350 -0.000 0.000 0.299 110 T C -0.977 173.721 174.700 -0.003 0.000 1.073 110 T CA -0.795 61.300 62.100 -0.009 0.000 0.999 110 T CB 2.366 71.230 68.868 -0.005 0.000 1.098 110 T HN 0.481 nan 8.240 nan 0.000 0.477 111 D N 1.814 122.215 120.400 0.002 0.000 2.456 111 D HA 0.307 4.947 4.640 -0.000 0.000 0.219 111 D C 1.286 177.596 176.300 0.016 0.000 1.126 111 D CA -0.760 53.243 54.000 0.005 0.000 0.890 111 D CB 0.561 41.360 40.800 -0.001 0.000 1.025 111 D HN 0.486 nan 8.370 nan 0.000 0.511 112 V N 1.298 121.228 119.914 0.027 0.000 3.630 112 V HA 0.122 4.242 4.120 -0.000 0.000 0.273 112 V C 0.924 177.039 176.094 0.034 0.000 1.248 112 V CA -0.301 62.022 62.300 0.037 0.000 1.170 112 V CB -1.331 30.528 31.823 0.060 0.000 0.899 112 V HN 0.408 nan 8.190 nan 0.000 0.457 113 T N 5.360 119.928 114.554 0.024 0.000 2.849 113 T HA 0.091 4.441 4.350 -0.000 0.000 0.289 113 T C -1.782 172.934 174.700 0.027 0.000 1.010 113 T CA 0.173 62.285 62.100 0.019 0.000 1.161 113 T CB 0.281 69.149 68.868 0.000 0.000 0.989 113 T HN 0.549 nan 8.240 nan 0.000 0.523 114 P HA 0.250 nan 4.420 nan 0.000 0.271 114 P C -0.862 176.463 177.300 0.042 0.000 1.220 114 P CA -0.436 62.684 63.100 0.033 0.000 0.768 114 P CB 0.252 31.970 31.700 0.030 0.000 0.848 115 I N 2.467 123.073 120.570 0.060 0.000 2.641 115 I HA 0.364 4.534 4.170 -0.000 0.000 0.275 115 I C -2.361 173.845 176.117 0.150 0.000 1.129 115 I CA -2.664 58.688 61.300 0.087 0.000 1.094 115 I CB 0.856 38.906 38.000 0.084 0.000 1.232 115 I HN 0.103 nan 8.210 nan 0.000 0.503 116 P HA 0.163 nan 4.420 nan 0.000 0.271 116 P C -0.456 176.988 177.300 0.240 0.000 1.220 116 P CA 0.006 63.179 63.100 0.122 0.000 0.768 116 P CB 0.555 32.289 31.700 0.057 0.000 0.848 117 H N 2.064 121.136 119.070 0.004 0.000 3.319 117 H HA 0.166 4.722 4.556 -0.000 0.000 0.213 117 H C 0.217 175.547 175.328 0.003 0.000 1.782 117 H CA -0.459 55.591 56.048 0.004 0.000 1.339 117 H CB -1.745 28.018 29.762 0.003 0.000 1.651 117 H HN 0.530 nan 8.280 nan 0.000 0.622 118 N N -0.059 118.709 118.700 0.114 0.000 2.422 118 N HA -0.155 4.585 4.740 -0.000 0.000 0.289 118 N C 0.514 176.055 175.510 0.051 0.000 1.385 118 N CA 0.279 53.367 53.050 0.063 0.000 0.639 118 N CB -0.357 38.158 38.487 0.047 0.000 0.914 118 N HN 0.719 nan 8.380 nan 0.000 0.516 119 G N 0.430 109.252 108.800 0.037 0.000 2.449 119 G HA2 0.199 4.159 3.960 -0.000 0.000 0.192 119 G HA3 0.199 4.159 3.960 -0.000 0.000 0.192 119 G C 0.133 175.043 174.900 0.015 0.000 1.776 119 G CA 0.153 45.266 45.100 0.022 0.000 0.699 119 G HN 0.567 nan 8.290 nan 0.000 0.745 120 C N 1.756 121.064 119.300 0.013 0.000 2.644 120 C HA 0.536 4.996 4.460 -0.000 0.000 0.417 120 C C 0.965 175.963 174.990 0.012 0.000 1.304 120 C CA -0.558 58.466 59.018 0.010 0.000 2.035 120 C CB 0.160 27.905 27.740 0.008 0.000 2.673 120 C HN 0.481 nan 8.230 nan 0.000 0.602 121 R N 4.279 124.785 120.500 0.009 0.000 2.288 121 R HA 0.196 4.536 4.340 -0.000 0.000 0.330 121 R C -1.806 174.499 176.300 0.009 0.000 1.069 121 R CA -0.680 55.426 56.100 0.009 0.000 0.941 121 R CB 0.311 30.615 30.300 0.006 0.000 0.998 121 R HN 0.643 nan 8.270 nan 0.000 0.452 122 P HA 0.114 nan 4.420 nan 0.000 0.269 122 P C -2.481 174.823 177.300 0.006 0.000 1.209 122 P CA -0.900 62.207 63.100 0.011 0.000 0.776 122 P CB 0.162 31.870 31.700 0.014 0.000 0.876 123 P HA 0.124 nan 4.420 nan 0.000 0.275 123 P C 0.634 177.932 177.300 -0.002 0.000 1.228 123 P CA -0.223 62.877 63.100 0.001 0.000 0.786 123 P CB 1.438 33.139 31.700 0.002 0.000 0.927 124 K N 1.627 122.024 120.400 -0.004 0.000 1.969 124 K HA -0.086 4.234 4.320 -0.000 0.000 0.220 124 K C 0.794 177.387 176.600 -0.012 0.000 1.040 124 K CA 0.855 57.137 56.287 -0.008 0.000 0.981 124 K CB -0.469 32.027 32.500 -0.007 0.000 0.746 124 K HN 0.494 nan 8.250 nan 0.000 0.444 125 K N -0.698 119.694 120.400 -0.012 0.000 1.595 125 K HA -0.194 4.126 4.320 -0.000 0.000 0.597 125 K C -0.762 175.824 176.600 -0.022 0.000 1.876 125 K CA 0.832 57.109 56.287 -0.017 0.000 0.933 125 K CB -0.569 31.920 32.500 -0.018 0.000 1.604 125 K HN 0.286 nan 8.250 nan 0.000 0.626 126 R N 0.983 121.465 120.500 -0.030 0.000 2.291 126 R HA -0.222 4.118 4.340 -0.000 0.000 0.225 126 R C 0.013 176.295 176.300 -0.030 0.000 0.858 126 R CA 1.009 57.087 56.100 -0.037 0.000 0.796 126 R CB -1.208 29.060 30.300 -0.053 0.000 2.134 126 R HN 0.502 nan 8.270 nan 0.000 0.524 127 R N 1.740 122.225 120.500 -0.025 0.000 2.718 127 R HA 0.283 4.623 4.340 -0.000 0.000 0.266 127 R C -0.749 175.540 176.300 -0.018 0.000 1.776 127 R CA -0.255 55.833 56.100 -0.020 0.000 1.567 127 R CB 0.604 30.894 30.300 -0.016 0.000 1.336 127 R HN 0.324 nan 8.270 nan 0.000 0.619 128 V N 0.000 119.902 119.914 -0.021 0.000 2.409 128 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 128 V CA 0.000 62.289 62.300 -0.018 0.000 1.235 128 V CB 0.000 31.812 31.823 -0.018 0.000 1.184 128 V HN 0.000 nan 8.190 nan 0.000 0.556