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 2z4k_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 -0.234 0.000 0.893 12 R CA 0.000 55.910 56.100 -0.316 0.000 0.921 12 R CB 0.000 29.884 30.300 -0.693 0.000 0.687 13 K N 0.973 121.210 120.400 -0.272 0.000 2.435 13 K HA 0.226 4.546 4.320 -0.000 0.000 0.199 13 K C -0.513 176.084 176.600 -0.006 0.000 1.153 13 K CA -0.084 56.160 56.287 -0.072 0.000 0.974 13 K CB 0.896 33.425 32.500 0.049 0.000 0.997 13 K HN 0.098 nan 8.250 nan 0.000 0.547 14 Q N 0.932 120.725 119.800 -0.010 0.000 2.417 14 Q HA -0.149 4.191 4.340 -0.000 0.000 0.362 14 Q C 0.553 176.605 176.000 0.085 0.000 1.384 14 Q CA 0.336 56.165 55.803 0.044 0.000 1.017 14 Q CB -1.476 27.269 28.738 0.011 0.000 1.157 14 Q HN 0.150 nan 8.270 nan 0.000 0.313 15 V N -0.799 119.200 119.914 0.142 0.000 2.949 15 V HA -0.093 4.027 4.120 -0.000 0.000 0.245 15 V C 1.528 177.679 176.094 0.094 0.000 1.086 15 V CA 1.062 63.432 62.300 0.117 0.000 1.097 15 V CB 0.125 32.029 31.823 0.137 0.000 0.762 15 V HN 0.775 nan 8.190 nan 0.000 0.470 16 S N 0.170 115.937 115.700 0.111 0.000 2.580 16 S HA -0.212 4.258 4.470 -0.000 0.000 0.251 16 S C 0.214 174.874 174.600 0.101 0.000 1.281 16 S CA 1.680 59.940 58.200 0.101 0.000 1.558 16 S CB -1.214 62.027 63.200 0.069 0.000 1.996 16 S HN 0.966 nan 8.310 nan 0.000 0.656 17 D N -0.845 119.603 120.400 0.081 0.000 2.878 17 D HA 0.577 5.217 4.640 -0.000 0.000 0.211 17 D C -0.070 176.245 176.300 0.026 0.000 1.271 17 D CA 0.086 54.119 54.000 0.055 0.000 0.845 17 D CB 1.271 42.098 40.800 0.044 0.000 1.679 17 D HN 0.393 nan 8.370 nan 0.000 0.536 18 G N -0.143 108.652 108.800 -0.008 0.000 2.793 18 G HA2 0.668 4.628 3.960 -0.000 0.000 0.248 18 G HA3 0.668 4.628 3.960 -0.000 0.000 0.248 18 G C -1.155 173.697 174.900 -0.080 0.000 1.198 18 G CA -0.128 44.951 45.100 -0.035 0.000 0.865 18 G HN 0.973 nan 8.290 nan 0.000 0.534 19 V N -2.655 117.188 119.914 -0.118 0.000 2.735 19 V HA 0.891 5.011 4.120 -0.000 0.000 0.310 19 V C -0.140 175.792 176.094 -0.270 0.000 1.061 19 V CA -0.652 61.525 62.300 -0.207 0.000 0.913 19 V CB 1.297 32.965 31.823 -0.258 0.000 1.005 19 V HN 1.746 nan 8.190 nan 0.000 0.428 20 A N 3.408 126.050 122.820 -0.297 0.000 2.256 20 A HA 0.686 5.006 4.320 -0.000 0.000 0.317 20 A C -0.265 177.163 177.584 -0.260 0.000 1.318 20 A CA -0.504 51.388 52.037 -0.242 0.000 0.894 20 A CB -0.029 18.842 19.000 -0.214 0.000 1.165 20 A HN 0.955 nan 8.150 nan 0.000 0.525 21 H N 2.045 121.091 119.070 -0.040 0.000 2.502 21 H HA 0.497 5.053 4.556 -0.000 0.000 0.327 21 H C -0.632 174.695 175.328 -0.003 0.000 1.099 21 H CA 0.195 56.229 56.048 -0.023 0.000 1.323 21 H CB 1.295 31.038 29.762 -0.031 0.000 1.450 21 H HN 0.543 nan 8.280 nan 0.000 0.502 22 I N 2.718 123.369 120.570 0.135 0.000 2.499 22 I HA 0.047 4.217 4.170 -0.000 0.000 0.288 22 I C -0.421 175.779 176.117 0.140 0.000 1.048 22 I CA -0.561 60.800 61.300 0.101 0.000 1.062 22 I CB 1.810 39.835 38.000 0.041 0.000 1.238 22 I HN 0.482 nan 8.210 nan 0.000 0.426 23 H N 5.706 124.777 119.070 0.002 0.000 2.700 23 H HA 0.563 5.119 4.556 -0.000 0.000 0.269 23 H C -0.145 175.166 175.328 -0.029 0.000 1.222 23 H CA -0.595 55.441 56.048 -0.020 0.000 1.254 23 H CB 1.234 30.977 29.762 -0.033 0.000 1.413 23 H HN 0.646 nan 8.280 nan 0.000 0.507 24 A N 4.321 127.022 122.820 -0.199 0.000 3.126 24 A HA 0.285 4.605 4.320 -0.000 0.000 0.268 24 A C 0.565 177.948 177.584 -0.336 0.000 1.605 24 A CA -0.114 51.797 52.037 -0.210 0.000 1.305 24 A CB -0.965 17.936 19.000 -0.165 0.000 1.160 24 A HN 0.689 nan 8.150 nan 0.000 0.609 25 S N -0.204 115.277 115.700 -0.365 0.000 2.593 25 S HA 0.324 4.794 4.470 -0.000 0.000 0.269 25 S C 0.572 175.081 174.600 -0.151 0.000 1.334 25 S CA -0.181 57.841 58.200 -0.296 0.000 1.015 25 S CB 0.051 63.135 63.200 -0.194 0.000 0.912 25 S HN 0.374 nan 8.310 nan 0.000 0.541 26 F N 1.461 121.361 119.950 -0.083 0.000 2.494 26 F HA 0.045 4.572 4.527 -0.000 0.000 0.298 26 F C 1.922 177.703 175.800 -0.032 0.000 1.106 26 F CA 0.904 58.875 58.000 -0.048 0.000 1.452 26 F CB -0.248 38.730 39.000 -0.036 0.000 1.085 26 F HN 0.594 nan 8.300 nan 0.000 0.569 27 N N -1.566 117.217 118.700 0.138 0.000 2.266 27 N HA 0.076 4.816 4.740 -0.000 0.000 0.217 27 N C -0.255 175.292 175.510 0.061 0.000 1.211 27 N CA 0.156 53.262 53.050 0.093 0.000 0.881 27 N CB 0.524 39.060 38.487 0.082 0.000 1.153 27 N HN 0.223 nan 8.380 nan 0.000 0.489 28 N N -0.543 118.183 118.700 0.042 0.000 2.396 28 N HA 0.339 5.079 4.740 -0.000 0.000 0.275 28 N C -1.767 173.757 175.510 0.023 0.000 1.218 28 N CA -0.200 52.879 53.050 0.048 0.000 0.812 28 N CB 1.861 40.389 38.487 0.069 0.000 1.592 28 N HN -0.242 nan 8.380 nan 0.000 0.480 29 T N 1.677 116.259 114.554 0.046 0.000 2.881 29 T HA 0.492 4.842 4.350 -0.000 0.000 0.291 29 T C -0.494 174.258 174.700 0.086 0.000 0.990 29 T CA -0.523 61.601 62.100 0.040 0.000 0.976 29 T CB 0.590 69.468 68.868 0.017 0.000 0.970 29 T HN 0.481 nan 8.240 nan 0.000 0.438 30 I N 0.314 120.951 120.570 0.111 0.000 2.608 30 I HA 0.912 5.082 4.170 -0.000 0.000 0.295 30 I C -0.801 175.391 176.117 0.125 0.000 1.049 30 I CA -1.547 59.829 61.300 0.127 0.000 1.063 30 I CB 2.235 40.289 38.000 0.090 0.000 1.248 30 I HN 0.451 nan 8.210 nan 0.000 0.424 31 V N 1.350 121.351 119.914 0.144 0.000 2.487 31 V HA 0.695 4.815 4.120 -0.000 0.000 0.298 31 V C -0.329 175.867 176.094 0.170 0.000 1.028 31 V CA -0.187 62.186 62.300 0.121 0.000 0.860 31 V CB 1.112 32.980 31.823 0.074 0.000 0.991 31 V HN 0.859 nan 8.190 nan 0.000 0.427 32 T N 6.807 121.450 114.554 0.149 0.000 2.815 32 T HA 0.593 4.943 4.350 -0.000 0.000 0.289 32 T C -0.359 174.405 174.700 0.108 0.000 1.000 32 T CA -0.251 61.958 62.100 0.181 0.000 0.958 32 T CB 1.037 69.986 68.868 0.135 0.000 0.944 32 T HN 0.582 nan 8.240 nan 0.000 0.442 33 I N 3.867 124.466 120.570 0.047 0.000 2.325 33 I HA 0.451 4.621 4.170 -0.000 0.000 0.291 33 I C 0.770 176.864 176.117 -0.039 0.000 1.019 33 I CA -0.217 61.055 61.300 -0.046 0.000 1.302 33 I CB 0.732 38.664 38.000 -0.113 0.000 1.401 33 I HN 0.622 nan 8.210 nan 0.000 0.485 34 T N 3.955 118.491 114.554 -0.031 0.000 2.916 34 T HA 0.398 4.748 4.350 -0.000 0.000 0.305 34 T C -0.646 174.037 174.700 -0.029 0.000 1.119 34 T CA -0.833 61.255 62.100 -0.019 0.000 1.008 34 T CB 1.536 70.441 68.868 0.063 0.000 1.129 34 T HN 0.607 nan 8.240 nan 0.000 0.480 35 D N 2.506 122.891 120.400 -0.025 0.000 2.370 35 D HA 0.045 4.685 4.640 -0.000 0.000 0.235 35 D C 1.199 177.501 176.300 0.004 0.000 1.228 35 D CA -0.268 53.730 54.000 -0.004 0.000 0.884 35 D CB 0.574 41.385 40.800 0.019 0.000 1.201 35 D HN 0.646 nan 8.370 nan 0.000 0.456 36 R N -0.179 120.322 120.500 0.003 0.000 2.355 36 R HA -0.136 4.204 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 0.799 56.902 56.100 0.004 0.000 1.021 36 R CB -0.157 30.144 30.300 0.002 0.000 0.852 36 R HN 0.524 nan 8.270 nan 0.000 0.475 37 Q N -0.800 119.014 119.800 0.024 0.000 2.123 37 Q HA -0.021 4.319 4.340 -0.000 0.000 0.199 37 Q C 1.555 177.574 176.000 0.032 0.000 0.966 37 Q CA 1.569 57.387 55.803 0.025 0.000 0.845 37 Q CB 0.349 29.102 28.738 0.024 0.000 0.907 37 Q HN 0.598 nan 8.270 nan 0.000 0.439 38 G N 0.605 109.431 108.800 0.043 0.000 2.205 38 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.180 38 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.180 38 G C -0.114 174.804 174.900 0.030 0.000 1.004 38 G CA -0.429 44.705 45.100 0.057 0.000 0.670 38 G HN 0.182 nan 8.290 nan 0.000 0.496 39 N N 1.865 120.579 118.700 0.023 0.000 2.405 39 N HA 0.490 5.230 4.740 -0.000 0.000 0.260 39 N C 0.679 176.193 175.510 0.007 0.000 1.152 39 N CA 0.745 53.804 53.050 0.015 0.000 0.948 39 N CB 1.386 39.887 38.487 0.023 0.000 1.111 39 N HN 0.701 nan 8.380 nan 0.000 0.485 40 A N 2.916 125.744 122.820 0.014 0.000 2.546 40 A HA 0.070 4.390 4.320 -0.000 0.000 0.243 40 A C 1.219 178.786 177.584 -0.028 0.000 1.063 40 A CA 0.144 52.196 52.037 0.025 0.000 0.757 40 A CB 0.026 19.069 19.000 0.072 0.000 0.991 40 A HN 0.785 nan 8.150 nan 0.000 0.503 41 L N 2.197 123.344 121.223 -0.126 0.000 2.575 41 L HA 0.411 4.751 4.340 -0.000 0.000 0.228 41 L C 1.141 177.835 176.870 -0.293 0.000 1.075 41 L CA 0.647 55.250 54.840 -0.395 0.000 0.867 41 L CB 0.115 41.755 42.059 -0.698 0.000 1.097 41 L HN 0.863 nan 8.230 nan 0.000 0.485 42 G N -0.707 108.033 108.800 -0.100 0.000 2.519 42 G HA2 0.418 4.378 3.960 -0.000 0.000 0.292 42 G HA3 0.418 4.378 3.960 -0.000 0.000 0.292 42 G C -2.486 172.458 174.900 0.074 0.000 1.507 42 G CA -0.522 44.531 45.100 -0.078 0.000 0.806 42 G HN 0.056 nan 8.290 nan 0.000 0.523 43 W N -0.288 120.990 121.300 -0.038 0.000 3.248 43 W HA 0.808 5.468 4.660 0.000 0.000 0.311 43 W C -0.940 175.570 176.519 -0.015 0.000 1.258 43 W CA -1.104 56.225 57.345 -0.027 0.000 1.191 43 W CB 1.195 30.640 29.460 -0.026 0.000 1.389 43 W HN 1.463 nan 8.180 nan 0.000 0.561 44 A N 1.249 124.268 122.820 0.333 0.000 2.479 44 A HA 0.839 5.159 4.320 -0.000 0.000 0.296 44 A C -1.245 176.555 177.584 0.360 0.000 1.121 44 A CA -0.673 51.487 52.037 0.205 0.000 0.743 44 A CB 1.991 21.024 19.000 0.056 0.000 1.323 44 A HN 0.723 nan 8.150 nan 0.000 0.415 45 T N -0.555 114.162 114.554 0.271 0.000 2.952 45 T HA 0.555 4.905 4.350 -0.000 0.000 0.305 45 T C 1.003 175.785 174.700 0.136 0.000 1.064 45 T CA 0.442 62.675 62.100 0.222 0.000 1.008 45 T CB 1.261 70.289 68.868 0.267 0.000 1.078 45 T HN 1.754 nan 8.240 nan 0.000 0.459 46 A N 3.991 126.889 122.820 0.130 0.000 1.849 46 A HA 0.069 4.389 4.320 -0.000 0.000 0.216 46 A C 2.396 180.083 177.584 0.172 0.000 1.225 46 A CA 2.544 54.680 52.037 0.164 0.000 0.653 46 A CB -1.716 17.374 19.000 0.149 0.000 0.844 46 A HN 1.332 nan 8.150 nan 0.000 0.453 47 G N -1.163 107.732 108.800 0.157 0.000 2.499 47 G HA2 0.009 3.969 3.960 -0.000 0.000 0.221 47 G HA3 0.009 3.969 3.960 -0.000 0.000 0.221 47 G C 1.251 176.178 174.900 0.046 0.000 1.109 47 G CA 1.286 46.462 45.100 0.127 0.000 0.749 47 G HN 1.022 nan 8.290 nan 0.000 0.568 48 G N -0.519 108.315 108.800 0.056 0.000 3.026 48 G HA2 0.256 4.216 3.960 -0.000 0.000 0.208 48 G HA3 0.256 4.216 3.960 -0.000 0.000 0.208 48 G C 0.750 175.614 174.900 -0.059 0.000 1.169 48 G CA 0.534 45.654 45.100 0.034 0.000 0.788 48 G HN 0.324 nan 8.290 nan 0.000 0.533 49 S N 0.182 115.789 115.700 -0.155 0.000 2.499 49 S HA 0.563 5.033 4.470 -0.000 0.000 0.238 49 S C 0.991 175.213 174.600 -0.631 0.000 1.205 49 S CA -0.021 57.996 58.200 -0.304 0.000 1.203 49 S CB 0.603 63.649 63.200 -0.256 0.000 0.954 49 S HN 1.017 nan 8.310 nan 0.000 0.484 50 G N 2.563 111.086 108.800 -0.462 0.000 2.826 50 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.233 50 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.233 50 G C -0.289 174.375 174.900 -0.394 0.000 1.296 50 G CA -0.383 44.420 45.100 -0.496 0.000 1.001 50 G HN 0.743 nan 8.290 nan 0.000 0.576 51 F N 2.149 122.095 119.950 -0.007 0.000 2.452 51 F HA 0.429 4.956 4.527 -0.000 0.000 0.403 51 F C 0.831 176.635 175.800 0.006 0.000 0.972 51 F CA -0.207 57.797 58.000 0.007 0.000 1.194 51 F CB -0.215 38.793 39.000 0.012 0.000 0.908 51 F HN 0.585 nan 8.300 nan 0.000 0.555 52 R N 2.017 122.661 120.500 0.241 0.000 2.875 52 R HA 0.687 5.027 4.340 -0.000 0.000 0.251 52 R C 1.131 177.508 176.300 0.130 0.000 1.123 52 R CA -0.523 55.673 56.100 0.161 0.000 1.064 52 R CB 0.625 30.981 30.300 0.093 0.000 1.205 52 R HN 0.982 nan 8.270 nan 0.000 0.503 53 G N 0.636 109.493 108.800 0.094 0.000 2.685 53 G HA2 -0.445 3.515 3.960 -0.000 0.000 0.329 53 G HA3 -0.445 3.515 3.960 -0.000 0.000 0.329 53 G C 1.085 176.018 174.900 0.056 0.000 1.271 53 G CA 1.970 47.110 45.100 0.067 0.000 1.003 53 G HN 0.680 nan 8.290 nan 0.000 0.549 54 S N 0.069 115.794 115.700 0.042 0.000 2.378 54 S HA -0.242 4.228 4.470 -0.000 0.000 0.229 54 S C 2.166 176.767 174.600 0.002 0.000 1.052 54 S CA 2.290 60.505 58.200 0.025 0.000 1.084 54 S CB -0.389 62.825 63.200 0.023 0.000 0.950 54 S HN 0.685 nan 8.310 nan 0.000 0.440 55 R N 2.210 122.710 120.500 0.000 0.000 2.148 55 R HA 0.007 4.347 4.340 -0.000 0.000 0.223 55 R C 2.245 178.394 176.300 -0.252 0.000 1.088 55 R CA 1.611 57.649 56.100 -0.103 0.000 0.985 55 R CB -0.409 29.864 30.300 -0.045 0.000 0.880 55 R HN 0.780 nan 8.270 nan 0.000 0.451 56 K N -0.628 119.755 120.400 -0.029 0.000 2.439 56 K HA -0.007 4.313 4.320 -0.000 0.000 0.197 56 K C 1.037 177.632 176.600 -0.009 0.000 1.041 56 K CA 1.193 57.518 56.287 0.063 0.000 0.970 56 K CB 0.017 32.651 32.500 0.223 0.000 0.773 56 K HN -0.140 nan 8.250 nan 0.000 0.479 57 S N 0.991 116.675 115.700 -0.026 0.000 2.560 57 S HA 0.156 4.626 4.470 -0.000 0.000 0.227 57 S C -0.627 173.958 174.600 -0.025 0.000 1.280 57 S CA -0.370 57.828 58.200 -0.003 0.000 1.260 57 S CB -0.522 62.701 63.200 0.038 0.000 1.002 57 S HN 0.521 nan 8.310 nan 0.000 0.509 58 T N -1.249 113.260 114.554 -0.076 0.000 2.865 58 T HA 0.593 4.942 4.350 -0.000 0.000 0.294 58 T C -2.257 172.419 174.700 -0.041 0.000 1.119 58 T CA -1.542 60.525 62.100 -0.055 0.000 1.007 58 T CB 1.603 70.430 68.868 -0.068 0.000 1.225 58 T HN -0.027 nan 8.240 nan 0.000 0.515 59 P HA -0.088 nan 4.420 nan 0.000 0.215 59 P C 1.528 178.876 177.300 0.081 0.000 1.157 59 P CA 1.065 64.184 63.100 0.031 0.000 0.863 59 P CB -0.170 31.554 31.700 0.040 0.000 0.787 60 F N 1.305 121.210 119.950 -0.075 0.000 2.087 60 F HA -0.299 4.228 4.527 -0.000 0.000 0.299 60 F C 2.282 178.063 175.800 -0.033 0.000 1.100 60 F CA 1.708 59.671 58.000 -0.061 0.000 1.226 60 F CB -0.578 38.355 39.000 -0.111 0.000 0.983 60 F HN -0.050 nan 8.300 nan 0.000 0.479 61 A N 1.004 123.595 122.820 -0.381 0.000 1.859 61 A HA -0.305 4.015 4.320 -0.000 0.000 0.218 61 A C 2.394 179.954 177.584 -0.039 0.000 1.209 61 A CA 2.591 54.431 52.037 -0.328 0.000 0.639 61 A CB -1.809 17.027 19.000 -0.274 0.000 0.835 61 A HN 0.640 nan 8.150 nan 0.000 0.450 62 A N -1.149 121.664 122.820 -0.012 0.000 1.997 62 A HA -0.311 4.009 4.320 -0.000 0.000 0.221 62 A C 2.182 179.786 177.584 0.033 0.000 1.172 62 A CA 2.283 54.336 52.037 0.026 0.000 0.645 62 A CB -0.678 18.333 19.000 0.018 0.000 0.813 62 A HN 0.767 nan 8.150 nan 0.000 0.454 63 Q N -0.730 119.091 119.800 0.035 0.000 1.967 63 Q HA -0.146 4.194 4.340 -0.000 0.000 0.202 63 Q C 2.032 178.065 176.000 0.054 0.000 0.985 63 Q CA 2.158 58.005 55.803 0.075 0.000 0.839 63 Q CB -0.393 28.448 28.738 0.171 0.000 0.906 63 Q HN 0.436 nan 8.270 nan 0.000 0.423 64 V N 0.563 120.476 119.914 -0.002 0.000 2.568 64 V HA -0.244 3.876 4.120 -0.000 0.000 0.253 64 V C 1.928 178.021 176.094 -0.001 0.000 1.072 64 V CA 2.009 64.305 62.300 -0.006 0.000 1.084 64 V CB -0.614 31.155 31.823 -0.089 0.000 0.676 64 V HN 0.541 nan 8.190 nan 0.000 0.469 65 A N -0.081 122.748 122.820 0.016 0.000 1.832 65 A HA 0.067 4.387 4.320 -0.000 0.000 0.214 65 A C 2.498 180.104 177.584 0.037 0.000 1.204 65 A CA 1.906 53.959 52.037 0.028 0.000 0.606 65 A CB -1.336 17.701 19.000 0.060 0.000 0.849 65 A HN 0.808 nan 8.150 nan 0.000 0.445 66 A N 1.021 123.868 122.820 0.046 0.000 1.881 66 A HA -0.336 3.984 4.320 -0.000 0.000 0.219 66 A C 1.992 179.609 177.584 0.054 0.000 1.215 66 A CA 2.635 54.698 52.037 0.044 0.000 0.648 66 A CB -1.192 17.834 19.000 0.042 0.000 0.832 66 A HN 0.806 nan 8.150 nan 0.000 0.455 67 E N -0.391 119.849 120.200 0.067 0.000 2.097 67 E HA -0.309 4.041 4.350 -0.000 0.000 0.196 67 E C 2.170 178.807 176.600 0.062 0.000 1.000 67 E CA 1.471 57.921 56.400 0.083 0.000 0.804 67 E CB -0.472 29.274 29.700 0.077 0.000 0.740 67 E HN 0.682 nan 8.360 nan 0.000 0.454 68 R N 0.621 121.139 120.500 0.030 0.000 2.120 68 R HA -0.139 4.201 4.340 -0.000 0.000 0.234 68 R C 2.388 178.682 176.300 -0.010 0.000 1.123 68 R CA 1.423 57.522 56.100 -0.001 0.000 0.975 68 R CB -0.594 29.688 30.300 -0.029 0.000 0.866 68 R HN 0.413 nan 8.270 nan 0.000 0.446 69 C N 0.260 119.565 119.300 0.007 0.000 2.436 69 C HA 0.041 4.501 4.460 -0.000 0.000 0.277 69 C C 2.899 177.902 174.990 0.021 0.000 1.241 69 C CA 1.119 60.134 59.018 -0.005 0.000 1.721 69 C CB -1.059 26.693 27.740 0.020 0.000 2.043 69 C HN 0.675 nan 8.230 nan 0.000 0.472 70 A N -0.025 122.847 122.820 0.086 0.000 1.986 70 A HA -0.232 4.088 4.320 -0.000 0.000 0.220 70 A C 1.809 179.476 177.584 0.140 0.000 1.171 70 A CA 2.276 54.434 52.037 0.201 0.000 0.640 70 A CB -0.944 18.305 19.000 0.416 0.000 0.811 70 A HN 0.720 nan 8.150 nan 0.000 0.451 71 D N -0.989 119.455 120.400 0.073 0.000 2.403 71 D HA 0.143 4.783 4.640 -0.000 0.000 0.227 71 D C 1.221 177.536 176.300 0.024 0.000 0.995 71 D CA 1.062 55.084 54.000 0.038 0.000 0.928 71 D CB -0.060 40.745 40.800 0.009 0.000 0.887 71 D HN 0.390 nan 8.370 nan 0.000 0.529 72 A N -1.065 121.773 122.820 0.030 0.000 1.933 72 A HA 0.126 4.446 4.320 -0.000 0.000 0.198 72 A C 2.008 179.644 177.584 0.087 0.000 1.617 72 A CA 0.514 52.563 52.037 0.021 0.000 1.039 72 A CB -0.085 18.874 19.000 -0.069 0.000 1.066 72 A HN 0.168 nan 8.150 nan 0.000 0.484 73 V N -1.451 118.503 119.914 0.067 0.000 2.788 73 V HA 0.036 4.156 4.120 -0.000 0.000 0.251 73 V C 1.878 178.102 176.094 0.216 0.000 1.068 73 V CA 1.920 64.259 62.300 0.064 0.000 1.090 73 V CB -0.848 30.957 31.823 -0.031 0.000 0.710 73 V HN 0.386 nan 8.190 nan 0.000 0.467 74 K N 0.306 120.846 120.400 0.233 0.000 2.152 74 K HA -0.157 4.163 4.320 -0.000 0.000 0.206 74 K C 2.162 178.860 176.600 0.164 0.000 1.048 74 K CA 1.648 58.063 56.287 0.214 0.000 0.933 74 K CB -0.136 32.436 32.500 0.119 0.000 0.721 74 K HN 0.507 nan 8.250 nan 0.000 0.447 75 E N -0.145 120.156 120.200 0.169 0.000 2.267 75 E HA -0.193 4.157 4.350 -0.000 0.000 0.197 75 E C 1.155 177.827 176.600 0.120 0.000 0.998 75 E CA 1.097 57.567 56.400 0.117 0.000 0.830 75 E CB -0.313 29.449 29.700 0.103 0.000 0.751 75 E HN 0.408 nan 8.360 nan 0.000 0.491 76 Y N 0.666 120.989 120.300 0.039 0.000 2.519 76 Y HA 0.194 4.744 4.550 -0.000 0.000 0.311 76 Y C 1.373 177.299 175.900 0.042 0.000 1.207 76 Y CA 0.460 58.584 58.100 0.039 0.000 1.289 76 Y CB -0.249 38.239 38.460 0.047 0.000 1.059 76 Y HN 0.122 nan 8.280 nan 0.000 0.507 77 G N 0.967 109.853 108.800 0.144 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 -0.145 174.829 174.900 0.124 0.000 1.059 77 G CA -0.118 45.038 45.100 0.093 0.000 0.982 77 G HN 0.145 nan 8.290 nan 0.000 0.505 78 I N -0.213 120.464 120.570 0.179 0.000 2.474 78 I HA 0.306 4.476 4.170 -0.000 0.000 0.287 78 I C 1.079 177.315 176.117 0.198 0.000 1.048 78 I CA -0.248 61.193 61.300 0.235 0.000 1.383 78 I CB 1.310 39.536 38.000 0.377 0.000 1.412 78 I HN 0.148 nan 8.210 nan 0.000 0.531 79 K N 4.761 125.268 120.400 0.180 0.000 2.354 79 K HA 0.142 4.462 4.320 -0.000 0.000 0.210 79 K C 0.282 177.009 176.600 0.212 0.000 1.184 79 K CA 0.321 56.677 56.287 0.114 0.000 0.880 79 K CB -0.054 32.483 32.500 0.062 0.000 1.328 79 K HN 0.735 nan 8.250 nan 0.000 0.466 80 N N 1.063 119.871 118.700 0.180 0.000 2.471 80 N HA 0.679 5.419 4.740 -0.000 0.000 0.288 80 N C -0.553 175.026 175.510 0.114 0.000 1.220 80 N CA -0.982 52.163 53.050 0.158 0.000 0.893 80 N CB 1.967 40.504 38.487 0.084 0.000 1.256 80 N HN 0.125 nan 8.380 nan 0.000 0.534 81 L N -4.303 116.947 121.223 0.044 0.000 2.845 81 L HA 0.549 4.889 4.340 -0.000 0.000 0.256 81 L C -1.494 175.338 176.870 -0.064 0.000 0.968 81 L CA -1.062 53.753 54.840 -0.043 0.000 0.944 81 L CB 1.573 43.542 42.059 -0.150 0.000 1.494 81 L HN 0.592 nan 8.230 nan 0.000 0.419 82 E N 0.584 120.733 120.200 -0.085 0.000 2.322 82 E HA 0.696 5.046 4.350 -0.000 0.000 0.257 82 E C -1.206 175.319 176.600 -0.125 0.000 1.155 82 E CA -0.902 55.447 56.400 -0.086 0.000 0.936 82 E CB 2.228 31.880 29.700 -0.080 0.000 1.130 82 E HN 0.467 nan 8.360 nan 0.000 0.465 83 V N 1.848 121.698 119.914 -0.107 0.000 2.487 83 V HA 0.353 4.473 4.120 -0.000 0.000 0.298 83 V C -0.787 175.239 176.094 -0.113 0.000 1.028 83 V CA -0.699 61.533 62.300 -0.114 0.000 0.860 83 V CB 1.435 33.214 31.823 -0.072 0.000 0.991 83 V HN 0.580 nan 8.190 nan 0.000 0.427 84 M N 5.943 125.454 119.600 -0.149 0.000 2.046 84 M HA 0.620 5.100 4.480 -0.000 0.000 0.309 84 M C -1.054 175.244 176.300 -0.003 0.000 0.935 84 M CA -0.118 55.125 55.300 -0.095 0.000 0.915 84 M CB 1.444 33.906 32.600 -0.231 0.000 1.474 84 M HN 0.478 nan 8.290 nan 0.000 0.415 85 V N 4.023 123.944 119.914 0.011 0.000 2.680 85 V HA 0.794 4.914 4.120 -0.000 0.000 0.309 85 V C -0.808 175.303 176.094 0.029 0.000 1.052 85 V CA -0.926 61.387 62.300 0.021 0.000 0.908 85 V CB 2.025 33.844 31.823 -0.007 0.000 1.001 85 V HN 0.770 nan 8.190 nan 0.000 0.431 86 K N 1.895 122.314 120.400 0.033 0.000 2.543 86 K HA 0.848 5.168 4.320 -0.000 0.000 0.255 86 K C -0.368 176.206 176.600 -0.043 0.000 0.934 86 K CA -0.304 55.996 56.287 0.021 0.000 0.810 86 K CB 2.275 34.819 32.500 0.073 0.000 1.315 86 K HN 1.666 nan 8.250 nan 0.000 0.433 87 G N 2.258 111.009 108.800 -0.081 0.000 2.650 87 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.686 87 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.686 87 G C -2.785 171.979 174.900 -0.225 0.000 1.205 87 G CA -0.511 44.485 45.100 -0.173 0.000 0.781 87 G HN 0.537 nan 8.290 nan 0.000 0.648 88 P HA 0.514 nan 4.420 nan 0.000 0.322 88 P C 1.273 178.250 177.300 -0.538 0.000 1.414 88 P CA 1.438 64.275 63.100 -0.438 0.000 0.876 88 P CB -0.228 31.120 31.700 -0.588 0.000 2.176 89 G N 0.309 108.601 108.800 -0.846 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 -2.423 172.340 174.900 -0.229 0.000 1.492 89 G CA -0.162 44.611 45.100 -0.544 0.000 0.953 89 G HN 0.588 nan 8.290 nan 0.000 0.555 90 P HA 0.342 nan 4.420 nan 0.000 0.275 90 P C 1.258 178.522 177.300 -0.061 0.000 1.270 90 P CA 1.357 64.422 63.100 -0.059 0.000 0.791 90 P CB 0.045 31.732 31.700 -0.022 0.000 1.089 91 G N -0.038 108.744 108.800 -0.029 0.000 2.205 91 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.269 91 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.269 91 G C 1.444 176.325 174.900 -0.032 0.000 0.977 91 G CA 0.595 45.684 45.100 -0.018 0.000 0.652 91 G HN 0.657 nan 8.290 nan 0.000 0.539 92 R N 0.760 121.225 120.500 -0.058 0.000 2.159 92 R HA -0.062 4.278 4.340 -0.000 0.000 0.237 92 R C 2.004 178.281 176.300 -0.039 0.000 1.131 92 R CA 2.404 58.464 56.100 -0.068 0.000 0.982 92 R CB -0.188 30.055 30.300 -0.096 0.000 0.868 92 R HN 0.707 nan 8.270 nan 0.000 0.453 93 E N -1.595 118.590 120.200 -0.025 0.000 2.406 93 E HA 0.019 4.369 4.350 -0.000 0.000 0.204 93 E C 1.554 178.155 176.600 0.002 0.000 0.820 93 E CA 0.408 56.802 56.400 -0.011 0.000 1.136 93 E CB 0.090 29.784 29.700 -0.009 0.000 1.129 93 E HN 0.128 nan 8.360 nan 0.000 0.530 94 S N 0.750 116.456 115.700 0.008 0.000 2.390 94 S HA -0.328 4.142 4.470 -0.000 0.000 0.234 94 S C 2.202 176.821 174.600 0.032 0.000 1.063 94 S CA 2.412 60.629 58.200 0.027 0.000 1.108 94 S CB -0.716 62.507 63.200 0.037 0.000 0.975 94 S HN 0.361 nan 8.310 nan 0.000 0.442 95 T N 1.191 115.759 114.554 0.022 0.000 2.685 95 T HA -0.154 4.196 4.350 -0.000 0.000 0.268 95 T C 1.697 176.408 174.700 0.018 0.000 1.034 95 T CA 1.962 64.076 62.100 0.023 0.000 1.149 95 T CB -0.712 68.164 68.868 0.014 0.000 0.860 95 T HN 0.556 nan 8.240 nan 0.000 0.449 96 I N 0.090 120.666 120.570 0.009 0.000 2.163 96 I HA -0.171 3.999 4.170 -0.000 0.000 0.243 96 I C 3.007 179.138 176.117 0.023 0.000 1.085 96 I CA 1.547 62.850 61.300 0.004 0.000 1.347 96 I CB -0.496 37.503 38.000 -0.002 0.000 1.044 96 I HN 0.180 nan 8.210 nan 0.000 0.408 97 R N 0.920 121.438 120.500 0.030 0.000 2.088 97 R HA -0.167 4.173 4.340 -0.000 0.000 0.232 97 R C 2.565 178.900 176.300 0.059 0.000 1.136 97 R CA 1.786 57.911 56.100 0.042 0.000 0.926 97 R CB -0.641 29.683 30.300 0.039 0.000 0.837 97 R HN 0.400 nan 8.270 nan 0.000 0.429 98 A N 1.263 124.122 122.820 0.065 0.000 1.892 98 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 98 A C 2.079 179.722 177.584 0.100 0.000 1.188 98 A CA 1.492 53.578 52.037 0.081 0.000 0.631 98 A CB -0.701 18.350 19.000 0.085 0.000 0.822 98 A HN 0.298 nan 8.150 nan 0.000 0.447 99 L N 1.385 122.659 121.223 0.085 0.000 1.956 99 L HA -0.246 4.094 4.340 -0.000 0.000 0.216 99 L C 2.294 179.284 176.870 0.200 0.000 1.073 99 L CA 2.850 57.752 54.840 0.104 0.000 0.762 99 L CB -0.952 41.105 42.059 -0.003 0.000 0.889 99 L HN 0.664 nan 8.230 nan 0.000 0.433 100 N N -0.085 118.695 118.700 0.133 0.000 2.166 100 N HA -0.207 4.533 4.740 -0.000 0.000 0.186 100 N C 1.672 177.267 175.510 0.141 0.000 1.019 100 N CA 1.621 54.765 53.050 0.157 0.000 0.856 100 N CB -0.139 38.401 38.487 0.088 0.000 0.993 100 N HN 0.505 nan 8.380 nan 0.000 0.426 101 A N 0.908 123.792 122.820 0.106 0.000 1.969 101 A HA 0.161 4.481 4.320 -0.000 0.000 0.218 101 A C 2.262 179.889 177.584 0.072 0.000 1.169 101 A CA 1.383 53.466 52.037 0.076 0.000 0.635 101 A CB -0.825 18.214 19.000 0.065 0.000 0.810 101 A HN 0.496 nan 8.150 nan 0.000 0.445 102 A N -1.015 121.875 122.820 0.116 0.000 2.264 102 A HA 0.389 4.709 4.320 -0.000 0.000 0.207 102 A C 1.434 178.994 177.584 -0.040 0.000 1.196 102 A CA 1.066 53.153 52.037 0.084 0.000 0.778 102 A CB -1.355 17.754 19.000 0.182 0.000 0.779 102 A HN 2.015 nan 8.150 nan 0.000 0.483 103 G N -1.650 107.132 108.800 -0.030 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 -0.590 174.119 174.900 -0.317 0.000 1.128 103 G CA -0.276 44.736 45.100 -0.147 0.000 1.145 103 G HN 0.374 nan 8.290 nan 0.000 0.545 104 F N -0.318 119.637 119.950 0.009 0.000 2.562 104 F HA 0.579 5.106 4.527 0.000 0.000 0.319 104 F C 0.517 176.320 175.800 0.004 0.000 1.154 104 F CA -1.474 56.530 58.000 0.007 0.000 0.931 104 F CB 2.038 41.041 39.000 0.005 0.000 1.198 104 F HN 0.203 nan 8.300 nan 0.000 0.444 105 R N 4.552 125.178 120.500 0.210 0.000 2.824 105 R HA 0.225 4.565 4.340 -0.000 0.000 0.240 105 R C -0.289 176.077 176.300 0.110 0.000 1.548 105 R CA 0.097 56.269 56.100 0.120 0.000 1.119 105 R CB -0.756 29.596 30.300 0.086 0.000 1.189 105 R HN 0.699 nan 8.270 nan 0.000 0.596 106 I N 2.979 123.604 120.570 0.092 0.000 2.634 106 I HA 0.043 4.213 4.170 -0.000 0.000 0.284 106 I C 0.728 176.861 176.117 0.028 0.000 1.124 106 I CA 0.580 61.909 61.300 0.048 0.000 1.417 106 I CB 1.005 39.027 38.000 0.037 0.000 1.396 106 I HN 0.878 nan 8.210 nan 0.000 0.571 107 T N 2.910 117.469 114.554 0.009 0.000 3.463 107 T HA 0.330 4.680 4.350 -0.000 0.000 0.203 107 T C 0.233 174.931 174.700 -0.004 0.000 0.955 107 T CA -0.403 61.699 62.100 0.005 0.000 1.230 107 T CB -0.206 68.664 68.868 0.003 0.000 1.392 107 T HN 0.538 nan 8.240 nan 0.000 0.361 108 N N 0.881 119.572 118.700 -0.014 0.000 2.405 108 N HA 0.698 5.438 4.740 -0.000 0.000 0.299 108 N C -1.256 174.238 175.510 -0.027 0.000 1.075 108 N CA -0.637 52.403 53.050 -0.017 0.000 0.884 108 N CB 1.523 39.999 38.487 -0.017 0.000 1.194 108 N HN 0.510 nan 8.380 nan 0.000 0.491 109 I N 0.449 121.006 120.570 -0.021 0.000 2.466 109 I HA 0.457 4.627 4.170 -0.000 0.000 0.289 109 I C -0.557 175.549 176.117 -0.018 0.000 1.026 109 I CA -0.796 60.489 61.300 -0.025 0.000 1.078 109 I CB 1.882 39.871 38.000 -0.019 0.000 1.249 109 I HN 0.454 nan 8.210 nan 0.000 0.429 110 T N 0.030 114.572 114.554 -0.020 0.000 2.909 110 T HA 0.362 4.712 4.350 -0.000 0.000 0.299 110 T C -0.999 173.698 174.700 -0.004 0.000 1.073 110 T CA -0.796 61.298 62.100 -0.009 0.000 0.999 110 T CB 2.359 71.223 68.868 -0.006 0.000 1.098 110 T HN 0.487 nan 8.240 nan 0.000 0.477 111 D N 1.808 122.209 120.400 0.001 0.000 2.428 111 D HA 0.309 4.949 4.640 -0.000 0.000 0.221 111 D C 1.279 177.588 176.300 0.016 0.000 1.123 111 D CA -0.766 53.237 54.000 0.005 0.000 0.869 111 D CB 0.597 41.396 40.800 -0.001 0.000 1.032 111 D HN 0.491 nan 8.370 nan 0.000 0.506 112 V N 1.310 121.240 119.914 0.027 0.000 3.630 112 V HA 0.131 4.251 4.120 -0.000 0.000 0.273 112 V C 0.910 177.025 176.094 0.035 0.000 1.248 112 V CA -0.317 62.005 62.300 0.037 0.000 1.170 112 V CB -1.315 30.545 31.823 0.060 0.000 0.899 112 V HN 0.413 nan 8.190 nan 0.000 0.457 113 T N 5.369 119.938 114.554 0.025 0.000 2.849 113 T HA 0.090 4.440 4.350 -0.000 0.000 0.289 113 T C -1.796 172.921 174.700 0.028 0.000 1.010 113 T CA 0.190 62.302 62.100 0.020 0.000 1.161 113 T CB 0.281 69.150 68.868 0.001 0.000 0.989 113 T HN 0.549 nan 8.240 nan 0.000 0.523 114 P HA 0.245 nan 4.420 nan 0.000 0.271 114 P C -0.852 176.474 177.300 0.043 0.000 1.226 114 P CA -0.429 62.692 63.100 0.034 0.000 0.765 114 P CB 0.226 31.945 31.700 0.031 0.000 0.835 115 I N 2.625 123.231 120.570 0.061 0.000 2.641 115 I HA 0.368 4.538 4.170 -0.000 0.000 0.275 115 I C -2.342 173.866 176.117 0.152 0.000 1.129 115 I CA -2.671 58.682 61.300 0.088 0.000 1.094 115 I CB 0.868 38.919 38.000 0.084 0.000 1.232 115 I HN 0.102 nan 8.210 nan 0.000 0.503 116 P HA 0.159 nan 4.420 nan 0.000 0.271 116 P C -0.460 176.985 177.300 0.241 0.000 1.220 116 P CA 0.000 63.174 63.100 0.123 0.000 0.768 116 P CB 0.553 32.287 31.700 0.058 0.000 0.848 117 H N 2.071 121.143 119.070 0.004 0.000 3.319 117 H HA 0.166 4.722 4.556 -0.000 0.000 0.213 117 H C 0.210 175.540 175.328 0.004 0.000 1.782 117 H CA -0.464 55.586 56.048 0.004 0.000 1.339 117 H CB -1.749 28.015 29.762 0.003 0.000 1.651 117 H HN 0.530 nan 8.280 nan 0.000 0.622 118 N N -0.072 118.696 118.700 0.114 0.000 2.471 118 N HA -0.155 4.585 4.740 -0.000 0.000 0.286 118 N C 0.521 176.061 175.510 0.051 0.000 1.327 118 N CA 0.267 53.355 53.050 0.063 0.000 0.657 118 N CB -0.364 38.151 38.487 0.047 0.000 0.901 118 N HN 0.718 nan 8.380 nan 0.000 0.531 119 G N 0.392 109.215 108.800 0.037 0.000 2.449 119 G HA2 0.201 4.161 3.960 -0.000 0.000 0.192 119 G HA3 0.201 4.161 3.960 -0.000 0.000 0.192 119 G C 0.129 175.038 174.900 0.015 0.000 1.776 119 G CA 0.145 45.258 45.100 0.022 0.000 0.699 119 G HN 0.565 nan 8.290 nan 0.000 0.745 120 C N 1.788 121.096 119.300 0.013 0.000 2.644 120 C HA 0.529 4.989 4.460 -0.000 0.000 0.417 120 C C 0.972 175.970 174.990 0.012 0.000 1.304 120 C CA -0.563 58.461 59.018 0.010 0.000 2.035 120 C CB 0.122 27.867 27.740 0.008 0.000 2.673 120 C HN 0.479 nan 8.230 nan 0.000 0.602 121 R N 4.361 124.867 120.500 0.009 0.000 2.288 121 R HA 0.192 4.532 4.340 -0.000 0.000 0.330 121 R C -1.800 174.505 176.300 0.009 0.000 1.069 121 R CA -0.676 55.429 56.100 0.009 0.000 0.941 121 R CB 0.313 30.617 30.300 0.006 0.000 0.998 121 R HN 0.643 nan 8.270 nan 0.000 0.452 122 P HA 0.115 nan 4.420 nan 0.000 0.269 122 P C -2.479 174.825 177.300 0.006 0.000 1.209 122 P CA -0.899 62.208 63.100 0.011 0.000 0.776 122 P CB 0.156 31.864 31.700 0.014 0.000 0.876 123 P HA 0.126 nan 4.420 nan 0.000 0.275 123 P C 0.637 177.935 177.300 -0.003 0.000 1.228 123 P CA -0.225 62.875 63.100 0.001 0.000 0.786 123 P CB 1.444 33.145 31.700 0.002 0.000 0.927 124 K N 1.578 121.975 120.400 -0.005 0.000 1.969 124 K HA -0.086 4.234 4.320 -0.000 0.000 0.220 124 K C 0.799 177.392 176.600 -0.012 0.000 1.040 124 K CA 0.867 57.150 56.287 -0.008 0.000 0.981 124 K CB -0.462 32.033 32.500 -0.007 0.000 0.746 124 K HN 0.494 nan 8.250 nan 0.000 0.444 125 K N -0.711 119.681 120.400 -0.013 0.000 1.595 125 K HA -0.195 4.125 4.320 -0.000 0.000 0.597 125 K C -0.759 175.828 176.600 -0.023 0.000 1.876 125 K CA 0.847 57.124 56.287 -0.017 0.000 0.933 125 K CB -0.573 31.915 32.500 -0.019 0.000 1.604 125 K HN 0.284 nan 8.250 nan 0.000 0.626 126 R N 1.004 121.486 120.500 -0.030 0.000 2.291 126 R HA -0.222 4.118 4.340 -0.000 0.000 0.225 126 R C 0.009 176.290 176.300 -0.030 0.000 0.858 126 R CA 1.003 57.081 56.100 -0.038 0.000 0.796 126 R CB -1.214 29.054 30.300 -0.054 0.000 2.134 126 R HN 0.491 nan 8.270 nan 0.000 0.524 127 R N 1.757 122.242 120.500 -0.025 0.000 2.718 127 R HA 0.286 4.626 4.340 -0.000 0.000 0.266 127 R C -0.733 175.556 176.300 -0.018 0.000 1.776 127 R CA -0.261 55.827 56.100 -0.020 0.000 1.567 127 R CB 0.608 30.899 30.300 -0.016 0.000 1.336 127 R HN 0.325 nan 8.270 nan 0.000 0.619 128 V N 0.000 119.901 119.914 -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 -0.019 0.000 1.184 128 V HN 0.000 nan 8.190 nan 0.000 0.556