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 1tlm_1_B DATA FIRST_RESID 8 DATA SEQUENCE SKCPLMVKVL DAVRGSPAIN VAVHVFRKAA DDTWEPFASG KTSESGELHG DATA SEQUENCE LTTEEQFVEG IYKVEIDTKS YWKALGISPF HEHAEVVFTA NDSGPRRYTI DATA SEQUENCE AALLSPYSYS TTAVVTNPKE 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.599 174.600 -0.001 0.000 1.055 8 S CA 0.000 58.193 58.200 -0.012 0.000 1.107 8 S CB 0.000 63.191 63.200 -0.016 0.000 0.593 9 K N 1.086 121.488 120.400 0.004 0.000 2.690 9 K HA 0.575 4.895 4.320 0.001 0.000 0.243 9 K C -1.416 175.192 176.600 0.014 0.000 0.982 9 K CA -0.290 56.005 56.287 0.013 0.000 0.955 9 K CB 1.469 33.982 32.500 0.021 0.000 1.185 9 K HN 0.317 nan 8.250 nan 0.000 0.467 10 C N 4.006 123.313 119.300 0.012 0.000 2.335 10 C HA 0.318 4.778 4.460 0.001 0.000 0.318 10 C C -1.280 173.699 174.990 -0.018 0.000 1.150 10 C CA -1.629 57.389 59.018 -0.001 0.000 1.466 10 C CB 0.612 28.368 27.740 0.027 0.000 2.024 10 C HN 0.709 nan 8.230 nan 0.000 0.429 11 P HA -0.019 nan 4.420 nan 0.000 0.220 11 P C -0.063 177.136 177.300 -0.169 0.000 1.148 11 P CA 0.844 63.914 63.100 -0.050 0.000 0.803 11 P CB 0.287 31.950 31.700 -0.062 0.000 0.782 12 L N -1.094 119.975 121.223 -0.257 0.000 2.438 12 L HA 0.606 4.946 4.340 0.001 0.000 0.270 12 L C -1.175 175.600 176.870 -0.159 0.000 0.972 12 L CA -0.712 53.970 54.840 -0.263 0.000 0.831 12 L CB 1.932 43.688 42.059 -0.504 0.000 1.273 12 L HN -0.242 nan 8.230 nan 0.000 0.405 13 M N 4.923 124.448 119.600 -0.126 0.000 2.501 13 M HA 0.647 5.128 4.480 0.001 0.000 0.293 13 M C -1.926 174.274 176.300 -0.166 0.000 1.192 13 M CA -0.615 54.586 55.300 -0.164 0.000 0.886 13 M CB 2.333 34.852 32.600 -0.136 0.000 1.710 13 M HN 0.414 nan 8.290 nan 0.000 0.457 14 V N 3.685 123.471 119.914 -0.213 0.000 2.604 14 V HA 0.569 4.689 4.120 0.001 0.000 0.305 14 V C -0.681 175.299 176.094 -0.191 0.000 1.043 14 V CA -0.801 61.398 62.300 -0.169 0.000 0.888 14 V CB 2.218 33.956 31.823 -0.141 0.000 0.995 14 V HN 0.817 nan 8.190 nan 0.000 0.429 15 K N 3.105 123.419 120.400 -0.144 0.000 2.397 15 K HA 0.820 5.140 4.320 0.001 0.000 0.253 15 K C -1.936 174.597 176.600 -0.112 0.000 0.932 15 K CA -0.472 55.741 56.287 -0.124 0.000 0.795 15 K CB 2.196 34.639 32.500 -0.096 0.000 1.159 15 K HN 0.480 nan 8.250 nan 0.000 0.424 16 V N 5.542 125.382 119.914 -0.124 0.000 2.577 16 V HA 0.482 4.602 4.120 0.001 0.000 0.303 16 V C -0.636 175.370 176.094 -0.146 0.000 1.042 16 V CA -0.874 61.334 62.300 -0.152 0.000 0.872 16 V CB 1.539 33.230 31.823 -0.221 0.000 0.998 16 V HN 0.702 nan 8.190 nan 0.000 0.423 17 L N 2.951 124.103 121.223 -0.118 0.000 2.341 17 L HA 0.693 5.034 4.340 0.001 0.000 0.267 17 L C -0.954 175.872 176.870 -0.073 0.000 1.009 17 L CA -0.625 54.169 54.840 -0.076 0.000 0.819 17 L CB 2.388 44.433 42.059 -0.023 0.000 1.323 17 L HN 0.573 nan 8.230 nan 0.000 0.425 18 D N 0.747 121.136 120.400 -0.019 0.000 2.381 18 D HA 0.406 5.046 4.640 0.001 0.000 0.235 18 D C 0.360 176.760 176.300 0.167 0.000 1.068 18 D CA -0.376 53.677 54.000 0.088 0.000 0.832 18 D CB 2.263 43.119 40.800 0.094 0.000 1.101 18 D HN 0.591 nan 8.370 nan 0.000 0.515 19 A N 3.307 126.266 122.820 0.232 0.000 2.067 19 A HA 0.006 4.326 4.320 0.001 0.000 0.217 19 A C 1.959 179.660 177.584 0.196 0.000 1.156 19 A CA 0.697 52.848 52.037 0.190 0.000 0.683 19 A CB 0.002 19.105 19.000 0.172 0.000 0.808 19 A HN 0.483 nan 8.150 nan 0.000 0.455 20 V N -0.305 119.781 119.914 0.287 0.000 2.346 20 V HA -0.108 4.013 4.120 0.001 0.000 0.244 20 V C 2.290 178.496 176.094 0.187 0.000 1.037 20 V CA 1.816 64.259 62.300 0.239 0.000 1.029 20 V CB -0.559 31.472 31.823 0.347 0.000 0.663 20 V HN 0.510 nan 8.190 nan 0.000 0.454 21 R N -0.231 120.391 120.500 0.202 0.000 2.362 21 R HA 0.287 4.628 4.340 0.001 0.000 0.227 21 R C 1.286 177.647 176.300 0.102 0.000 0.905 21 R CA 0.596 56.779 56.100 0.139 0.000 1.067 21 R CB 0.549 30.936 30.300 0.146 0.000 1.078 21 R HN 0.533 nan 8.270 nan 0.000 0.516 22 G N 2.359 111.220 108.800 0.102 0.000 2.338 22 G HA2 -0.293 3.667 3.960 0.001 0.000 0.296 22 G HA3 -0.293 3.667 3.960 0.001 0.000 0.296 22 G C -0.138 174.796 174.900 0.057 0.000 1.040 22 G CA 0.721 45.864 45.100 0.071 0.000 1.004 22 G HN 0.451 nan 8.290 nan 0.000 0.509 23 S N -1.634 114.102 115.700 0.060 0.000 2.625 23 S HA 0.877 5.348 4.470 0.001 0.000 0.271 23 S C -3.159 171.456 174.600 0.025 0.000 1.161 23 S CA -1.376 56.850 58.200 0.043 0.000 0.820 23 S CB 2.916 66.150 63.200 0.056 0.000 1.137 23 S HN 0.120 nan 8.310 nan 0.000 0.470 24 P HA 0.412 nan 4.420 nan 0.000 0.272 24 P C -1.053 176.226 177.300 -0.035 0.000 1.223 24 P CA -0.224 62.863 63.100 -0.022 0.000 0.784 24 P CB 0.318 32.010 31.700 -0.013 0.000 0.923 25 A N 3.682 126.425 122.820 -0.127 0.000 2.294 25 A HA 0.454 4.775 4.320 0.001 0.000 0.316 25 A C 0.050 177.558 177.584 -0.127 0.000 1.359 25 A CA -0.575 51.305 52.037 -0.262 0.000 0.956 25 A CB -0.752 17.817 19.000 -0.717 0.000 1.155 25 A HN 0.445 nan 8.150 nan 0.000 0.544 26 I N 1.641 122.238 120.570 0.045 0.000 2.440 26 I HA 0.175 4.346 4.170 0.001 0.000 0.294 26 I C 0.650 176.801 176.117 0.056 0.000 0.995 26 I CA -0.229 61.093 61.300 0.036 0.000 1.306 26 I CB 0.789 38.814 38.000 0.040 0.000 1.407 26 I HN 0.895 nan 8.210 nan 0.000 0.501 27 N N 1.951 120.657 118.700 0.011 0.000 2.747 27 N HA -0.143 4.598 4.740 0.001 0.000 0.249 27 N C -0.851 174.670 175.510 0.019 0.000 1.107 27 N CA -0.067 52.990 53.050 0.011 0.000 0.707 27 N CB -0.650 37.851 38.487 0.024 0.000 1.054 27 N HN 0.223 nan 8.380 nan 0.000 0.555 28 V N 0.873 120.776 119.914 -0.018 0.000 2.432 28 V HA 0.574 4.694 4.120 0.001 0.000 0.275 28 V C 0.844 176.905 176.094 -0.055 0.000 1.043 28 V CA -0.373 61.902 62.300 -0.041 0.000 0.925 28 V CB 1.371 33.099 31.823 -0.157 0.000 0.985 28 V HN 0.314 nan 8.190 nan 0.000 0.466 29 A N 5.546 128.351 122.820 -0.026 0.000 2.440 29 A HA 0.613 4.934 4.320 0.001 0.000 0.251 29 A C -0.379 177.170 177.584 -0.059 0.000 1.089 29 A CA -0.137 51.873 52.037 -0.044 0.000 0.779 29 A CB 0.370 19.399 19.000 0.049 0.000 1.022 29 A HN 0.743 nan 8.150 nan 0.000 0.492 30 V N 3.624 123.437 119.914 -0.169 0.000 2.686 30 V HA 0.388 4.509 4.120 0.001 0.000 0.306 30 V C -0.915 174.983 176.094 -0.327 0.000 1.065 30 V CA -0.532 61.683 62.300 -0.141 0.000 0.894 30 V CB 1.690 33.436 31.823 -0.128 0.000 1.004 30 V HN 1.023 nan 8.190 nan 0.000 0.424 31 H N 1.792 120.808 119.070 -0.089 0.000 2.572 31 H HA 0.815 5.372 4.556 0.002 0.000 0.359 31 H C -0.791 174.375 175.328 -0.271 0.000 1.134 31 H CA -0.592 55.331 56.048 -0.208 0.000 1.187 31 H CB 2.223 31.883 29.762 -0.169 0.000 1.597 31 H HN 0.473 nan 8.280 nan 0.000 0.524 32 V N 3.873 123.609 119.914 -0.296 0.000 2.588 32 V HA 0.423 4.544 4.120 0.001 0.000 0.304 32 V C -0.972 174.916 176.094 -0.342 0.000 1.042 32 V CA -0.783 61.450 62.300 -0.112 0.000 0.877 32 V CB 1.007 32.922 31.823 0.153 0.000 0.996 32 V HN 0.536 nan 8.190 nan 0.000 0.425 33 F N 2.316 122.358 119.950 0.153 0.000 2.577 33 F HA 0.719 5.246 4.527 0.001 0.000 0.318 33 F C 0.138 176.052 175.800 0.189 0.000 1.065 33 F CA -0.832 57.289 58.000 0.203 0.000 0.929 33 F CB 2.003 41.073 39.000 0.117 0.000 1.237 33 F HN 0.316 nan 8.300 nan 0.000 0.468 34 R N 1.927 122.647 120.500 0.367 0.000 2.387 34 R HA 0.377 4.718 4.340 0.001 0.000 0.314 34 R C -0.756 175.583 176.300 0.065 0.000 0.958 34 R CA -0.918 55.132 56.100 -0.083 0.000 0.846 34 R CB 1.341 31.477 30.300 -0.274 0.000 1.147 34 R HN 0.722 nan 8.270 nan 0.000 0.447 35 K N 2.843 123.116 120.400 -0.211 0.000 2.412 35 K HA 0.213 4.534 4.320 0.001 0.000 0.281 35 K C -0.884 175.489 176.600 -0.378 0.000 1.027 35 K CA 0.030 55.936 56.287 -0.636 0.000 0.989 35 K CB 0.913 32.903 32.500 -0.849 0.000 0.935 35 K HN 0.633 nan 8.250 nan 0.000 0.475 36 A N 3.529 126.156 122.820 -0.322 0.000 2.282 36 A HA 0.564 4.884 4.320 0.001 0.000 0.319 36 A C 1.067 178.524 177.584 -0.211 0.000 1.121 36 A CA -0.027 51.895 52.037 -0.192 0.000 0.836 36 A CB 0.988 19.928 19.000 -0.101 0.000 1.146 36 A HN 0.947 nan 8.150 nan 0.000 0.494 37 A N 0.769 123.501 122.820 -0.147 0.000 1.927 37 A HA -0.225 4.095 4.320 0.001 0.000 0.220 37 A C 1.369 178.878 177.584 -0.125 0.000 1.185 37 A CA 2.379 54.342 52.037 -0.124 0.000 0.639 37 A CB -0.754 18.196 19.000 -0.085 0.000 0.820 37 A HN 0.915 nan 8.150 nan 0.000 0.451 38 D N -1.184 119.144 120.400 -0.120 0.000 2.336 38 D HA -0.051 4.590 4.640 0.001 0.000 0.229 38 D C 0.458 176.666 176.300 -0.154 0.000 1.061 38 D CA 0.787 54.721 54.000 -0.111 0.000 0.875 38 D CB -0.507 40.244 40.800 -0.082 0.000 0.904 38 D HN 0.533 nan 8.370 nan 0.000 0.525 39 D N -0.745 119.525 120.400 -0.217 0.000 2.800 39 D HA -0.170 4.470 4.640 0.001 0.000 0.232 39 D C -1.036 175.031 176.300 -0.389 0.000 1.137 39 D CA 0.796 54.607 54.000 -0.314 0.000 0.718 39 D CB -1.526 39.139 40.800 -0.225 0.000 1.084 39 D HN 0.215 nan 8.370 nan 0.000 0.432 40 T N 0.187 114.529 114.554 -0.353 0.000 2.940 40 T HA 0.546 4.896 4.350 0.001 0.000 0.288 40 T C -0.419 174.098 174.700 -0.305 0.000 1.033 40 T CA -0.419 61.507 62.100 -0.290 0.000 1.033 40 T CB 0.868 69.662 68.868 -0.125 0.000 1.079 40 T HN 0.149 nan 8.240 nan 0.000 0.496 41 W N 2.939 124.187 121.300 -0.086 0.000 2.331 41 W HA 0.388 5.048 4.660 -0.000 0.000 0.306 41 W C 0.527 177.103 176.519 0.094 0.000 1.162 41 W CA -0.755 56.553 57.345 -0.061 0.000 1.232 41 W CB 0.457 29.751 29.460 -0.276 0.000 1.235 41 W HN 0.591 nan 8.180 nan 0.000 0.479 42 E N 3.869 124.340 120.200 0.450 0.000 2.166 42 E HA 0.441 4.792 4.350 0.001 0.000 0.275 42 E C -2.572 174.321 176.600 0.487 0.000 0.941 42 E CA -2.670 53.963 56.400 0.388 0.000 0.784 42 E CB 1.351 31.181 29.700 0.217 0.000 1.115 42 E HN 0.021 nan 8.360 nan 0.000 0.399 43 P HA -0.073 nan 4.420 nan 0.000 0.262 43 P C -1.112 176.278 177.300 0.150 0.000 1.182 43 P CA 0.237 63.397 63.100 0.101 0.000 0.761 43 P CB 0.216 31.961 31.700 0.075 0.000 0.795 44 F N 3.340 123.231 119.950 -0.098 0.000 2.532 44 F HA 0.579 5.106 4.527 0.000 0.000 0.276 44 F C 0.153 175.931 175.800 -0.036 0.000 0.911 44 F CA 0.550 58.553 58.000 0.005 0.000 1.196 44 F CB 0.294 39.373 39.000 0.131 0.000 1.087 44 F HN 0.375 nan 8.300 nan 0.000 0.775 45 A N -0.297 122.477 122.820 -0.078 0.000 2.609 45 A HA 0.721 5.042 4.320 0.001 0.000 0.291 45 A C -1.114 176.370 177.584 -0.167 0.000 1.096 45 A CA 0.098 52.033 52.037 -0.170 0.000 0.684 45 A CB 0.892 19.797 19.000 -0.158 0.000 1.282 45 A HN 0.544 nan 8.150 nan 0.000 0.412 46 S N -1.094 114.487 115.700 -0.198 0.000 2.615 46 S HA 0.976 5.446 4.470 0.001 0.000 0.269 46 S C -0.189 174.256 174.600 -0.258 0.000 1.161 46 S CA 0.001 58.013 58.200 -0.313 0.000 0.817 46 S CB 1.098 64.019 63.200 -0.466 0.000 1.131 46 S HN 2.696 nan 8.310 nan 0.000 0.467 47 G N 0.151 108.775 108.800 -0.292 0.000 2.325 47 G HA2 0.534 4.495 3.960 0.001 0.000 0.295 47 G HA3 0.534 4.495 3.960 0.001 0.000 0.295 47 G C -2.384 172.410 174.900 -0.176 0.000 1.274 47 G CA -0.892 44.096 45.100 -0.187 0.000 0.857 47 G HN 0.728 nan 8.290 nan 0.000 0.499 48 K N 0.527 120.857 120.400 -0.116 0.000 2.427 48 K HA 0.596 4.917 4.320 0.001 0.000 0.252 48 K C -0.018 176.538 176.600 -0.074 0.000 0.931 48 K CA -0.628 55.606 56.287 -0.088 0.000 0.793 48 K CB 2.131 34.596 32.500 -0.059 0.000 1.211 48 K HN 0.835 nan 8.250 nan 0.000 0.426 49 T N -0.709 113.798 114.554 -0.077 0.000 2.926 49 T HA 0.101 4.451 4.350 0.001 0.000 0.307 49 T C 0.823 175.500 174.700 -0.039 0.000 1.059 49 T CA -0.643 61.412 62.100 -0.074 0.000 1.122 49 T CB 0.970 69.779 68.868 -0.098 0.000 0.972 49 T HN 0.563 nan 8.240 nan 0.000 0.545 50 S N 1.245 116.932 115.700 -0.021 0.000 2.632 50 S HA 0.262 4.733 4.470 0.001 0.000 0.267 50 S C 1.091 175.692 174.600 0.000 0.000 1.193 50 S CA -0.566 57.635 58.200 0.002 0.000 1.003 50 S CB 0.263 63.483 63.200 0.034 0.000 1.073 50 S HN 0.701 nan 8.310 nan 0.000 0.553 51 E N 0.614 120.818 120.200 0.007 0.000 2.265 51 E HA -0.033 4.317 4.350 0.001 0.000 0.196 51 E C 1.720 178.325 176.600 0.008 0.000 0.996 51 E CA 1.306 57.710 56.400 0.007 0.000 0.832 51 E CB -0.343 29.361 29.700 0.006 0.000 0.756 51 E HN 0.688 nan 8.360 nan 0.000 0.491 52 S N -1.833 113.876 115.700 0.014 0.000 2.575 52 S HA 0.331 4.802 4.470 0.001 0.000 0.237 52 S C 1.359 175.958 174.600 -0.001 0.000 0.975 52 S CA 0.318 58.527 58.200 0.014 0.000 0.960 52 S CB 0.306 63.525 63.200 0.031 0.000 0.822 52 S HN 0.238 nan 8.310 nan 0.000 0.472 53 G N 0.501 109.288 108.800 -0.021 0.000 2.155 53 G HA2 -0.249 3.712 3.960 0.001 0.000 0.257 53 G HA3 -0.249 3.712 3.960 0.001 0.000 0.257 53 G C -0.240 174.612 174.900 -0.079 0.000 0.983 53 G CA 0.450 45.514 45.100 -0.059 0.000 0.676 53 G HN 0.635 nan 8.290 nan 0.000 0.528 54 E N -0.871 119.292 120.200 -0.062 0.000 2.235 54 E HA 0.776 5.127 4.350 0.001 0.000 0.265 54 E C -0.465 176.005 176.600 -0.217 0.000 0.940 54 E CA -0.910 55.390 56.400 -0.167 0.000 0.819 54 E CB 2.222 31.832 29.700 -0.150 0.000 1.206 54 E HN 0.128 nan 8.360 nan 0.000 0.409 55 L N 2.550 123.530 121.223 -0.405 0.000 2.439 55 L HA 0.435 4.776 4.340 0.001 0.000 0.270 55 L C -1.623 174.990 176.870 -0.427 0.000 0.972 55 L CA -0.445 54.226 54.840 -0.280 0.000 0.836 55 L CB 1.010 42.959 42.059 -0.184 0.000 1.255 55 L HN 0.740 nan 8.230 nan 0.000 0.404 56 H N 2.067 121.098 119.070 -0.064 0.000 2.834 56 H HA 0.585 5.141 4.556 0.001 0.000 0.369 56 H C 0.555 175.844 175.328 -0.065 0.000 1.174 56 H CA 0.124 56.135 56.048 -0.062 0.000 1.165 56 H CB 1.977 31.709 29.762 -0.051 0.000 1.820 56 H HN 0.739 nan 8.280 nan 0.000 0.558 57 G N 0.937 109.773 108.800 0.060 0.000 2.295 57 G HA2 -0.262 3.698 3.960 0.001 0.000 0.287 57 G HA3 -0.262 3.698 3.960 0.001 0.000 0.287 57 G C 0.525 175.400 174.900 -0.041 0.000 1.055 57 G CA 0.531 45.633 45.100 0.002 0.000 0.922 57 G HN 0.551 nan 8.290 nan 0.000 0.503 58 L N -1.359 119.827 121.223 -0.063 0.000 2.270 58 L HA 0.238 4.578 4.340 0.001 0.000 0.210 58 L C 1.681 178.496 176.870 -0.092 0.000 1.104 58 L CA 1.661 56.453 54.840 -0.079 0.000 0.804 58 L CB 0.174 42.193 42.059 -0.067 0.000 0.937 58 L HN 0.537 nan 8.230 nan 0.000 0.450 59 T N -2.042 112.472 114.554 -0.066 0.000 2.649 59 T HA 0.379 4.730 4.350 0.001 0.000 0.305 59 T C -1.179 173.520 174.700 -0.002 0.000 1.409 59 T CA -0.009 62.069 62.100 -0.036 0.000 1.021 59 T CB 1.582 70.518 68.868 0.113 0.000 1.726 59 T HN 0.123 nan 8.240 nan 0.000 0.475 60 T N -1.023 113.570 114.554 0.064 0.000 2.896 60 T HA 0.559 4.910 4.350 0.001 0.000 0.297 60 T C 0.568 175.361 174.700 0.155 0.000 1.108 60 T CA -0.624 61.522 62.100 0.077 0.000 1.004 60 T CB 1.771 70.672 68.868 0.054 0.000 1.159 60 T HN 0.622 nan 8.240 nan 0.000 0.499 61 E N 0.270 120.553 120.200 0.138 0.000 2.204 61 E HA -0.118 4.232 4.350 0.001 0.000 0.195 61 E C 1.616 178.325 176.600 0.182 0.000 0.990 61 E CA 1.130 57.641 56.400 0.184 0.000 0.821 61 E CB 0.075 29.855 29.700 0.132 0.000 0.750 61 E HN 0.751 nan 8.360 nan 0.000 0.477 62 E N 0.192 120.476 120.200 0.141 0.000 2.158 62 E HA -0.105 4.246 4.350 0.001 0.000 0.191 62 E C 1.934 178.624 176.600 0.150 0.000 0.982 62 E CA 0.472 56.945 56.400 0.121 0.000 0.823 62 E CB 0.231 29.980 29.700 0.082 0.000 0.766 62 E HN 0.059 nan 8.360 nan 0.000 0.468 63 Q N -0.538 119.379 119.800 0.196 0.000 2.354 63 Q HA 0.024 4.365 4.340 0.001 0.000 0.203 63 Q C 0.156 176.410 176.000 0.422 0.000 0.933 63 Q CA 0.323 56.282 55.803 0.261 0.000 0.901 63 Q CB 0.113 28.977 28.738 0.211 0.000 1.007 63 Q HN 0.142 nan 8.270 nan 0.000 0.495 64 F N 2.743 122.821 119.950 0.214 0.000 2.661 64 F HA 0.158 4.685 4.527 0.001 0.000 0.356 64 F C 0.307 176.174 175.800 0.113 0.000 1.244 64 F CA -1.107 56.987 58.000 0.156 0.000 1.290 64 F CB -0.288 38.758 39.000 0.077 0.000 1.677 64 F HN -0.268 nan 8.300 nan 0.000 0.649 65 V N 0.284 120.154 119.914 -0.074 0.000 3.170 65 V HA 0.401 4.521 4.120 0.001 0.000 0.309 65 V C 0.413 176.374 176.094 -0.221 0.000 1.071 65 V CA -1.134 61.099 62.300 -0.111 0.000 1.063 65 V CB 0.806 32.624 31.823 -0.009 0.000 1.123 65 V HN 0.400 nan 8.190 nan 0.000 0.464 66 E N 0.822 120.939 120.200 -0.139 0.000 2.437 66 E HA 0.484 4.835 4.350 0.001 0.000 0.263 66 E C 0.348 176.881 176.600 -0.112 0.000 1.030 66 E CA 0.964 57.295 56.400 -0.115 0.000 0.934 66 E CB 0.648 30.312 29.700 -0.060 0.000 0.943 66 E HN 1.228 nan 8.360 nan 0.000 0.444 67 G N 1.407 110.138 108.800 -0.114 0.000 2.343 67 G HA2 0.135 4.095 3.960 0.001 0.000 0.289 67 G HA3 0.135 4.095 3.960 0.001 0.000 0.289 67 G C -1.323 173.394 174.900 -0.306 0.000 1.295 67 G CA -1.059 43.891 45.100 -0.249 0.000 0.869 67 G HN 0.369 nan 8.290 nan 0.000 0.522 68 I N 0.812 121.137 120.570 -0.410 0.000 2.331 68 I HA 0.451 4.621 4.170 0.001 0.000 0.292 68 I C -0.754 175.106 176.117 -0.429 0.000 0.998 68 I CA -0.482 60.646 61.300 -0.286 0.000 1.267 68 I CB 0.995 38.922 38.000 -0.122 0.000 1.386 68 I HN 0.376 nan 8.210 nan 0.000 0.476 69 Y N 4.563 124.628 120.300 -0.392 0.000 2.509 69 Y HA 0.516 5.067 4.550 0.001 0.000 0.341 69 Y C 0.091 175.770 175.900 -0.368 0.000 1.038 69 Y CA -0.901 56.951 58.100 -0.413 0.000 1.089 69 Y CB 1.846 39.882 38.460 -0.708 0.000 1.241 69 Y HN 0.429 nan 8.280 nan 0.000 0.468 70 K N 1.473 121.791 120.400 -0.137 0.000 2.471 70 K HA 0.714 5.034 4.320 0.001 0.000 0.252 70 K C -2.225 174.397 176.600 0.036 0.000 0.938 70 K CA -0.583 55.536 56.287 -0.280 0.000 0.796 70 K CB 1.480 33.329 32.500 -1.086 0.000 1.161 70 K HN 0.534 nan 8.250 nan 0.000 0.425 71 V N 3.883 123.858 119.914 0.101 0.000 2.384 71 V HA 0.309 4.429 4.120 0.001 0.000 0.287 71 V C -0.531 175.593 176.094 0.051 0.000 1.020 71 V CA -0.626 61.742 62.300 0.114 0.000 0.850 71 V CB 1.260 33.166 31.823 0.138 0.000 0.987 71 V HN 0.836 nan 8.190 nan 0.000 0.436 72 E N 5.009 125.249 120.200 0.066 0.000 2.176 72 E HA 0.574 4.925 4.350 0.001 0.000 0.267 72 E C -1.318 175.292 176.600 0.016 0.000 0.893 72 E CA -0.673 55.725 56.400 -0.002 0.000 0.761 72 E CB 1.500 31.182 29.700 -0.029 0.000 1.133 72 E HN 0.650 nan 8.360 nan 0.000 0.409 73 I N 3.693 124.248 120.570 -0.026 0.000 2.339 73 I HA 0.118 4.289 4.170 0.001 0.000 0.290 73 I C -0.167 175.954 176.117 0.006 0.000 0.994 73 I CA -0.675 60.603 61.300 -0.037 0.000 1.191 73 I CB 1.335 39.269 38.000 -0.111 0.000 1.343 73 I HN 0.481 nan 8.210 nan 0.000 0.458 74 D N 4.744 125.166 120.400 0.037 0.000 2.545 74 D HA -0.000 4.640 4.640 0.001 0.000 0.227 74 D C 1.507 177.837 176.300 0.050 0.000 1.150 74 D CA -0.019 54.025 54.000 0.072 0.000 1.046 74 D CB 0.581 41.437 40.800 0.094 0.000 1.098 74 D HN 0.685 nan 8.370 nan 0.000 0.502 75 T N 0.101 114.686 114.554 0.050 0.000 2.821 75 T HA -0.165 4.185 4.350 0.001 0.000 0.267 75 T C 1.783 176.603 174.700 0.200 0.000 1.046 75 T CA 0.772 62.913 62.100 0.069 0.000 1.139 75 T CB -0.075 68.848 68.868 0.092 0.000 0.871 75 T HN 0.258 nan 8.240 nan 0.000 0.454 76 K N 0.877 121.398 120.400 0.203 0.000 2.057 76 K HA -0.074 4.247 4.320 0.001 0.000 0.207 76 K C 2.592 179.297 176.600 0.174 0.000 1.049 76 K CA 1.502 57.919 56.287 0.218 0.000 0.931 76 K CB -0.364 32.216 32.500 0.133 0.000 0.714 76 K HN 0.371 nan 8.250 nan 0.000 0.440 77 S N 0.125 115.895 115.700 0.118 0.000 2.382 77 S HA -0.174 4.297 4.470 0.001 0.000 0.228 77 S C 1.561 176.189 174.600 0.047 0.000 1.027 77 S CA 1.242 59.488 58.200 0.077 0.000 0.991 77 S CB -0.429 62.810 63.200 0.065 0.000 0.823 77 S HN 0.437 nan 8.310 nan 0.000 0.469 78 Y N 0.777 121.019 120.300 -0.097 0.000 2.145 78 Y HA -0.204 4.347 4.550 0.000 0.000 0.286 78 Y C 1.855 177.615 175.900 -0.232 0.000 1.145 78 Y CA 1.502 59.454 58.100 -0.246 0.000 1.148 78 Y CB -0.481 37.726 38.460 -0.421 0.000 0.981 78 Y HN 0.274 nan 8.280 nan 0.000 0.507 79 W N 0.753 122.096 121.300 0.071 0.000 2.381 79 W HA -0.064 4.596 4.660 0.000 0.000 0.301 79 W C 2.402 178.893 176.519 -0.046 0.000 1.205 79 W CA 1.125 58.475 57.345 0.008 0.000 1.285 79 W CB -0.221 29.295 29.460 0.093 0.000 1.133 79 W HN -0.140 nan 8.180 nan 0.000 0.521 80 K N 0.176 120.681 120.400 0.175 0.000 2.147 80 K HA -0.116 4.204 4.320 0.001 0.000 0.205 80 K C 2.161 178.775 176.600 0.023 0.000 1.049 80 K CA 1.276 57.618 56.287 0.092 0.000 0.936 80 K CB -0.408 32.135 32.500 0.072 0.000 0.722 80 K HN 0.122 nan 8.250 nan 0.000 0.446 81 A N 0.552 123.344 122.820 -0.045 0.000 2.067 81 A HA -0.086 4.235 4.320 0.001 0.000 0.219 81 A C 1.715 179.243 177.584 -0.093 0.000 1.158 81 A CA 1.065 53.050 52.037 -0.088 0.000 0.661 81 A CB -0.094 18.824 19.000 -0.137 0.000 0.801 81 A HN 0.101 nan 8.150 nan 0.000 0.452 82 L N -1.287 119.881 121.223 -0.092 0.000 2.558 82 L HA 0.258 4.599 4.340 0.001 0.000 0.225 82 L C 1.638 178.534 176.870 0.043 0.000 1.128 82 L CA 1.018 55.839 54.840 -0.032 0.000 0.868 82 L CB -0.514 41.549 42.059 0.006 0.000 1.006 82 L HN 0.603 nan 8.230 nan 0.000 0.454 83 G N 0.187 109.018 108.800 0.053 0.000 2.160 83 G HA2 -0.270 3.690 3.960 0.001 0.000 0.244 83 G HA3 -0.270 3.690 3.960 0.001 0.000 0.244 83 G C 0.228 175.178 174.900 0.083 0.000 1.022 83 G CA 0.175 45.310 45.100 0.058 0.000 0.741 83 G HN 0.281 nan 8.290 nan 0.000 0.508 84 I N 1.710 122.360 120.570 0.132 0.000 2.378 84 I HA 0.404 4.575 4.170 0.001 0.000 0.291 84 I C 0.676 176.848 176.117 0.093 0.000 0.992 84 I CA -0.753 60.615 61.300 0.113 0.000 1.154 84 I CB 1.963 40.050 38.000 0.144 0.000 1.315 84 I HN 0.245 nan 8.210 nan 0.000 0.448 85 S N 7.369 123.100 115.700 0.051 0.000 2.499 85 S HA 0.507 4.978 4.470 0.001 0.000 0.275 85 S C -2.310 172.253 174.600 -0.062 0.000 1.257 85 S CA -1.099 57.121 58.200 0.033 0.000 1.050 85 S CB 0.516 63.742 63.200 0.044 0.000 0.937 85 S HN 0.377 nan 8.310 nan 0.000 0.490 86 P HA 0.384 nan 4.420 nan 0.000 0.283 86 P C 0.151 177.245 177.300 -0.342 0.000 1.278 86 P CA -0.875 62.075 63.100 -0.250 0.000 0.834 86 P CB 0.787 32.497 31.700 0.017 0.000 1.150 87 F N 0.329 119.837 119.950 -0.737 0.000 2.188 87 F HA 0.111 4.639 4.527 0.002 0.000 0.289 87 F C 0.826 176.348 175.800 -0.464 0.000 1.082 87 F CA 0.766 58.323 58.000 -0.739 0.000 1.282 87 F CB -0.705 37.693 39.000 -1.004 0.000 1.060 87 F HN 0.261 nan 8.300 nan 0.000 0.493 88 H N 0.903 119.917 119.070 -0.094 0.000 2.652 88 H HA 0.152 4.708 4.556 0.001 0.000 0.349 88 H C 1.171 176.417 175.328 -0.137 0.000 1.099 88 H CA 0.014 55.995 56.048 -0.111 0.000 1.417 88 H CB 0.616 30.455 29.762 0.129 0.000 1.457 88 H HN 0.122 nan 8.280 nan 0.000 0.568 89 E N 1.852 121.980 120.200 -0.120 0.000 2.152 89 E HA -0.058 4.293 4.350 0.001 0.000 0.192 89 E C 0.363 176.933 176.600 -0.050 0.000 0.983 89 E CA 1.052 57.369 56.400 -0.139 0.000 0.818 89 E CB 0.164 29.724 29.700 -0.235 0.000 0.758 89 E HN 0.815 nan 8.360 nan 0.000 0.467 90 H N -3.330 115.772 119.070 0.054 0.000 2.921 90 H HA 0.583 5.139 4.556 0.000 0.000 0.287 90 H C -1.528 173.731 175.328 -0.116 0.000 1.434 90 H CA -0.739 55.301 56.048 -0.014 0.000 1.178 90 H CB 0.695 30.444 29.762 -0.021 0.000 1.836 90 H HN -0.046 nan 8.280 nan 0.000 0.495 91 A N 1.204 123.999 122.820 -0.041 0.000 2.330 91 A HA 0.547 4.867 4.320 0.001 0.000 0.327 91 A C -0.620 176.920 177.584 -0.072 0.000 1.155 91 A CA -0.671 51.137 52.037 -0.382 0.000 0.803 91 A CB 1.274 19.583 19.000 -1.152 0.000 1.208 91 A HN 0.617 nan 8.150 nan 0.000 0.477 92 E N 0.909 121.129 120.200 0.034 0.000 2.248 92 E HA 0.546 4.896 4.350 0.001 0.000 0.267 92 E C -1.485 175.162 176.600 0.078 0.000 0.877 92 E CA -0.812 55.614 56.400 0.043 0.000 0.759 92 E CB 2.557 32.283 29.700 0.043 0.000 1.182 92 E HN 0.344 nan 8.360 nan 0.000 0.418 93 V N 2.957 122.918 119.914 0.077 0.000 2.407 93 V HA 0.302 4.423 4.120 0.001 0.000 0.291 93 V C -0.534 175.694 176.094 0.224 0.000 1.018 93 V CA -0.798 61.593 62.300 0.151 0.000 0.842 93 V CB 1.567 33.465 31.823 0.125 0.000 0.996 93 V HN 0.413 nan 8.190 nan 0.000 0.426 94 V N 6.576 126.632 119.914 0.236 0.000 2.448 94 V HA 0.731 4.851 4.120 0.001 0.000 0.295 94 V C -0.479 175.835 176.094 0.367 0.000 1.025 94 V CA -0.514 61.922 62.300 0.226 0.000 0.859 94 V CB 1.132 33.051 31.823 0.160 0.000 0.988 94 V HN 0.820 nan 8.190 nan 0.000 0.431 95 F N 1.093 121.123 119.950 0.133 0.000 2.686 95 F HA 0.800 5.327 4.527 0.001 0.000 0.311 95 F C -0.451 175.435 175.800 0.143 0.000 1.128 95 F CA -0.918 57.157 58.000 0.124 0.000 0.946 95 F CB 1.464 40.527 39.000 0.104 0.000 1.336 95 F HN 0.228 nan 8.300 nan 0.000 0.457 96 T N 1.894 116.563 114.554 0.192 0.000 2.799 96 T HA 0.694 5.045 4.350 0.001 0.000 0.286 96 T C -0.259 174.535 174.700 0.157 0.000 0.973 96 T CA -0.255 61.889 62.100 0.074 0.000 1.035 96 T CB 1.202 70.124 68.868 0.089 0.000 0.932 96 T HN 0.901 nan 8.240 nan 0.000 0.469 97 A N 4.318 127.160 122.820 0.037 0.000 2.252 97 A HA 0.618 4.938 4.320 0.001 0.000 0.309 97 A C -0.010 177.607 177.584 0.055 0.000 1.285 97 A CA -0.721 51.320 52.037 0.007 0.000 0.900 97 A CB 0.053 18.806 19.000 -0.411 0.000 1.157 97 A HN 0.689 nan 8.150 nan 0.000 0.536 98 N N 1.593 120.396 118.700 0.172 0.000 2.321 98 N HA 0.280 5.020 4.740 0.001 0.000 0.299 98 N C -0.442 175.147 175.510 0.132 0.000 1.048 98 N CA -0.578 52.539 53.050 0.112 0.000 0.836 98 N CB 1.895 40.441 38.487 0.098 0.000 1.269 98 N HN 0.507 nan 8.380 nan 0.000 0.486 99 D N 0.173 120.621 120.400 0.080 0.000 2.371 99 D HA -0.077 4.564 4.640 0.001 0.000 0.221 99 D C 1.235 177.576 176.300 0.069 0.000 0.986 99 D CA 0.479 54.525 54.000 0.078 0.000 0.899 99 D CB 0.029 40.858 40.800 0.049 0.000 0.902 99 D HN 0.516 nan 8.370 nan 0.000 0.530 100 S N -0.496 115.246 115.700 0.069 0.000 2.545 100 S HA -0.295 4.176 4.470 0.001 0.000 0.311 100 S C 1.757 176.385 174.600 0.046 0.000 1.239 100 S CA 1.887 60.121 58.200 0.057 0.000 1.200 100 S CB -0.735 62.505 63.200 0.068 0.000 1.217 100 S HN 0.466 nan 8.310 nan 0.000 0.441 101 G N 1.350 110.180 108.800 0.050 0.000 3.302 101 G HA2 0.355 4.315 3.960 0.001 0.000 0.137 101 G HA3 0.355 4.315 3.960 0.001 0.000 0.137 101 G C -2.736 172.179 174.900 0.026 0.000 1.353 101 G CA 0.149 45.268 45.100 0.031 0.000 0.965 101 G HN 0.581 nan 8.290 nan 0.000 0.564 102 P HA 0.541 nan 4.420 nan 0.000 0.292 102 P C -0.781 176.484 177.300 -0.058 0.000 1.287 102 P CA -0.303 62.772 63.100 -0.040 0.000 0.800 102 P CB 2.010 33.659 31.700 -0.086 0.000 0.945 103 R N 2.254 122.745 120.500 -0.015 0.000 2.662 103 R HA 0.234 4.575 4.340 0.001 0.000 0.396 103 R C -0.007 176.325 176.300 0.052 0.000 1.096 103 R CA -0.388 55.763 56.100 0.084 0.000 1.081 103 R CB 0.316 30.760 30.300 0.241 0.000 1.382 103 R HN 0.376 nan 8.270 nan 0.000 0.580 104 R N 0.682 121.112 120.500 -0.117 0.000 2.255 104 R HA 0.334 4.674 4.340 0.001 0.000 0.326 104 R C -0.759 175.410 176.300 -0.218 0.000 0.986 104 R CA -0.719 55.341 56.100 -0.066 0.000 0.847 104 R CB 0.566 30.837 30.300 -0.048 0.000 1.111 104 R HN -0.049 nan 8.270 nan 0.000 0.452 105 Y N 0.342 120.612 120.300 -0.051 0.000 2.328 105 Y HA 0.333 4.884 4.550 0.001 0.000 0.336 105 Y C 0.366 176.185 175.900 -0.136 0.000 0.960 105 Y CA -0.487 57.557 58.100 -0.095 0.000 1.134 105 Y CB 2.108 40.508 38.460 -0.101 0.000 1.166 105 Y HN 0.319 nan 8.280 nan 0.000 0.464 106 T N 5.501 120.046 114.554 -0.014 0.000 2.809 106 T HA 0.516 4.867 4.350 0.001 0.000 0.296 106 T C -0.235 174.418 174.700 -0.078 0.000 1.015 106 T CA -0.466 61.601 62.100 -0.054 0.000 0.954 106 T CB 0.173 69.008 68.868 -0.055 0.000 0.950 106 T HN 0.372 nan 8.240 nan 0.000 0.450 107 I N 3.286 123.794 120.570 -0.103 0.000 2.304 107 I HA 0.569 4.740 4.170 0.001 0.000 0.291 107 I C 0.470 176.536 176.117 -0.086 0.000 1.018 107 I CA -0.418 60.813 61.300 -0.116 0.000 1.260 107 I CB 0.931 38.840 38.000 -0.152 0.000 1.390 107 I HN 0.633 nan 8.210 nan 0.000 0.475 108 A N 5.458 128.241 122.820 -0.062 0.000 2.340 108 A HA 0.945 5.265 4.320 0.001 0.000 0.331 108 A C -0.646 176.920 177.584 -0.030 0.000 1.140 108 A CA -0.558 51.448 52.037 -0.052 0.000 0.801 108 A CB 1.435 20.412 19.000 -0.038 0.000 1.234 108 A HN 0.748 nan 8.150 nan 0.000 0.469 109 A N 1.101 123.899 122.820 -0.037 0.000 2.356 109 A HA 0.676 4.997 4.320 0.001 0.000 0.310 109 A C -1.296 176.288 177.584 -0.001 0.000 1.075 109 A CA -0.413 51.618 52.037 -0.010 0.000 0.746 109 A CB 1.135 20.103 19.000 -0.055 0.000 1.221 109 A HN 1.585 nan 8.150 nan 0.000 0.443 110 L N 3.231 124.491 121.223 0.061 0.000 2.325 110 L HA 0.697 5.037 4.340 0.001 0.000 0.281 110 L C -1.280 175.679 176.870 0.147 0.000 1.004 110 L CA -0.257 54.627 54.840 0.074 0.000 0.823 110 L CB 1.059 43.161 42.059 0.071 0.000 1.236 110 L HN 0.621 nan 8.230 nan 0.000 0.415 111 L N 4.346 125.669 121.223 0.167 0.000 2.317 111 L HA 0.697 5.037 4.340 0.001 0.000 0.281 111 L C -0.003 177.189 176.870 0.536 0.000 1.024 111 L CA -0.374 54.668 54.840 0.338 0.000 0.810 111 L CB 1.736 43.923 42.059 0.214 0.000 1.240 111 L HN 0.634 nan 8.230 nan 0.000 0.427 112 S N 1.728 117.715 115.700 0.479 0.000 2.632 112 S HA 0.482 4.952 4.470 0.001 0.000 0.289 112 S C -2.071 172.469 174.600 -0.100 0.000 1.115 112 S CA -0.918 57.412 58.200 0.217 0.000 0.889 112 S CB 2.428 65.705 63.200 0.129 0.000 1.116 112 S HN 0.355 nan 8.310 nan 0.000 0.486 113 P HA 0.015 nan 4.420 nan 0.000 0.217 113 P C 0.116 177.220 177.300 -0.327 0.000 1.150 113 P CA 1.253 63.859 63.100 -0.823 0.000 0.832 113 P CB 0.085 31.395 31.700 -0.650 0.000 0.787 114 Y N -1.784 118.459 120.300 -0.094 0.000 2.584 114 Y HA 0.419 4.970 4.550 0.001 0.000 0.254 114 Y C 0.781 176.745 175.900 0.108 0.000 1.177 114 Y CA -0.024 58.057 58.100 -0.031 0.000 1.216 114 Y CB 0.676 39.039 38.460 -0.162 0.000 1.172 114 Y HN -0.148 nan 8.280 nan 0.000 0.529 115 S N -0.191 115.695 115.700 0.309 0.000 2.565 115 S HA 0.630 5.100 4.470 0.001 0.000 0.269 115 S C -1.847 172.900 174.600 0.246 0.000 1.153 115 S CA -0.534 57.814 58.200 0.246 0.000 0.835 115 S CB 0.889 64.155 63.200 0.110 0.000 1.122 115 S HN 0.173 nan 8.310 nan 0.000 0.462 116 Y N -0.036 120.295 120.300 0.052 0.000 2.597 116 Y HA 0.837 5.388 4.550 0.000 0.000 0.340 116 Y C -0.763 175.141 175.900 0.007 0.000 1.097 116 Y CA -0.827 57.287 58.100 0.023 0.000 1.037 116 Y CB 1.029 39.469 38.460 -0.033 0.000 1.305 116 Y HN 0.705 nan 8.280 nan 0.000 0.463 117 S N 0.751 116.563 115.700 0.186 0.000 2.542 117 S HA 0.814 5.285 4.470 0.001 0.000 0.293 117 S C -1.038 173.658 174.600 0.160 0.000 1.089 117 S CA -0.556 57.700 58.200 0.094 0.000 0.961 117 S CB 1.993 65.220 63.200 0.045 0.000 1.062 117 S HN 1.084 nan 8.310 nan 0.000 0.483 118 T N 0.673 115.298 114.554 0.119 0.000 2.900 118 T HA 0.747 5.097 4.350 0.001 0.000 0.295 118 T C -1.092 173.632 174.700 0.039 0.000 1.044 118 T CA -0.247 61.905 62.100 0.088 0.000 0.995 118 T CB 1.939 70.879 68.868 0.119 0.000 1.072 118 T HN 0.940 nan 8.240 nan 0.000 0.473 119 T N 1.435 115.994 114.554 0.009 0.000 2.883 119 T HA 0.771 5.121 4.350 0.001 0.000 0.301 119 T C -1.508 173.172 174.700 -0.033 0.000 1.158 119 T CA -0.296 61.801 62.100 -0.005 0.000 1.007 119 T CB 1.321 70.187 68.868 -0.003 0.000 1.186 119 T HN 0.956 nan 8.240 nan 0.000 0.499 120 A N 2.288 125.083 122.820 -0.041 0.000 2.350 120 A HA 0.799 5.120 4.320 0.001 0.000 0.324 120 A C -1.025 176.528 177.584 -0.052 0.000 1.118 120 A CA -0.565 51.434 52.037 -0.064 0.000 0.783 120 A CB 1.439 20.399 19.000 -0.067 0.000 1.236 120 A HN 0.750 nan 8.150 nan 0.000 0.457 121 V N 2.787 122.663 119.914 -0.063 0.000 2.407 121 V HA 0.392 4.512 4.120 0.001 0.000 0.291 121 V C -0.506 175.518 176.094 -0.116 0.000 1.018 121 V CA -0.503 61.756 62.300 -0.069 0.000 0.842 121 V CB 1.316 33.106 31.823 -0.054 0.000 0.996 121 V HN 0.620 nan 8.190 nan 0.000 0.426 122 V N 4.998 124.823 119.914 -0.148 0.000 2.347 122 V HA 0.746 4.866 4.120 0.001 0.000 0.280 122 V C 0.394 176.371 176.094 -0.194 0.000 1.021 122 V CA -0.050 62.085 62.300 -0.275 0.000 0.847 122 V CB 1.399 33.025 31.823 -0.329 0.000 0.990 122 V HN 1.056 nan 8.190 nan 0.000 0.444 123 T N 1.627 116.069 114.554 -0.188 0.000 2.778 123 T HA 0.760 5.111 4.350 0.001 0.000 0.293 123 T C -1.118 173.524 174.700 -0.096 0.000 1.144 123 T CA -0.890 61.142 62.100 -0.113 0.000 1.010 123 T CB 2.538 71.360 68.868 -0.077 0.000 1.325 123 T HN 0.749 nan 8.240 nan 0.000 0.515 124 N N -0.361 118.305 118.700 -0.058 0.000 2.431 124 N HA 0.474 5.215 4.740 0.001 0.000 0.275 124 N C -2.534 172.963 175.510 -0.021 0.000 1.091 124 N CA -1.392 51.636 53.050 -0.036 0.000 0.922 124 N CB 0.565 39.033 38.487 -0.030 0.000 1.666 124 N HN 0.447 nan 8.380 nan 0.000 0.484 125 P HA 0.004 nan 4.420 nan 0.000 0.210 125 P C -0.448 176.849 177.300 -0.005 0.000 1.185 125 P CA 1.505 64.601 63.100 -0.007 0.000 0.924 125 P CB 0.199 31.898 31.700 -0.001 0.000 0.786 126 K N -2.205 118.195 120.400 -0.001 0.000 2.367 126 K HA 0.399 4.720 4.320 0.001 0.000 0.272 126 K C -0.854 175.749 176.600 0.005 0.000 1.046 126 K CA -0.766 55.522 56.287 0.001 0.000 0.895 126 K CB 2.235 34.737 32.500 0.003 0.000 1.512 126 K HN 0.110 nan 8.250 nan 0.000 0.433 127 E N 0.000 120.204 120.200 0.006 0.000 2.725 127 E HA 0.000 4.350 4.350 0.001 0.000 0.291 127 E CA 0.000 56.406 56.400 0.010 0.000 0.976 127 E CB 0.000 29.705 29.700 0.009 0.000 0.812 127 E HN 0.000 nan 8.360 nan 0.000 0.440