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 1sws_1_B DATA FIRST_RESID 16 DATA SEQUENCE GITGTWYNQL GSTFIVTAGA DGALTGTYES AVGNAESRYV LTGRYDSAPA DATA SEQUENCE TDGSGTALGW TVAWKNNYRN AHSATTWSGQ YVGGAEARIN TQWLLTSGTT DATA SEQUENCE EANAWKSTLV GHATFTK 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 16 G HA2 0.000 nan 3.960 nan 0.000 0.244 16 G HA3 0.000 3.973 3.960 0.021 0.000 0.244 16 G C 0.000 174.791 174.900 -0.181 0.000 0.946 16 G CA 0.000 45.040 45.100 -0.101 0.000 0.502 17 I N 2.276 122.602 120.570 -0.408 0.000 2.500 17 I HA 0.084 4.266 4.170 0.021 0.000 0.252 17 I C 1.045 177.214 176.117 0.088 0.000 1.142 17 I CA 0.907 62.071 61.300 -0.226 0.000 1.451 17 I CB -0.140 37.539 38.000 -0.534 0.000 1.093 17 I HN 0.104 nan 8.210 nan 0.000 0.430 18 T N 1.882 116.408 114.554 -0.046 0.000 2.871 18 T HA 0.402 4.765 4.350 0.021 0.000 0.296 18 T C 0.345 175.059 174.700 0.024 0.000 0.998 18 T CA 0.818 62.914 62.100 -0.008 0.000 1.162 18 T CB 0.384 69.221 68.868 -0.051 0.000 0.947 18 T HN 0.663 nan 8.240 nan 0.000 0.536 19 G N 2.770 111.588 108.800 0.031 0.000 2.302 19 G HA2 0.247 4.220 3.960 0.021 0.000 0.264 19 G HA3 0.247 4.220 3.960 0.021 0.000 0.264 19 G C -0.930 173.893 174.900 -0.128 0.000 1.335 19 G CA -0.901 44.142 45.100 -0.095 0.000 0.982 19 G HN 0.678 nan 8.290 nan 0.000 0.473 20 T N 0.532 114.883 114.554 -0.337 0.000 2.824 20 T HA 0.630 4.992 4.350 0.021 0.000 0.280 20 T C -1.260 173.061 174.700 -0.633 0.000 0.995 20 T CA 0.151 62.052 62.100 -0.332 0.000 1.009 20 T CB 1.089 69.824 68.868 -0.222 0.000 0.955 20 T HN 0.467 nan 8.240 nan 0.000 0.452 21 W N 2.019 123.020 121.300 -0.499 0.000 2.819 21 W HA 0.625 5.298 4.660 0.021 0.000 0.337 21 W C -0.926 175.440 176.519 -0.254 0.000 1.077 21 W CA -0.993 56.032 57.345 -0.532 0.000 1.226 21 W CB 1.226 29.944 29.460 -1.237 0.000 1.419 21 W HN 0.638 nan 8.180 nan 0.000 0.502 22 Y N 3.908 124.283 120.300 0.124 0.000 2.442 22 Y HA 0.399 4.962 4.550 0.022 0.000 0.344 22 Y C -0.664 175.331 175.900 0.158 0.000 0.976 22 Y CA -1.080 57.090 58.100 0.117 0.000 1.040 22 Y CB 1.384 39.846 38.460 0.002 0.000 1.228 22 Y HN 0.464 nan 8.280 nan 0.000 0.451 23 N N 6.065 124.370 118.700 -0.658 0.000 2.372 23 N HA 0.088 4.840 4.740 0.021 0.000 0.285 23 N C 0.253 175.145 175.510 -1.030 0.000 1.008 23 N CA -0.497 52.107 53.050 -0.743 0.000 0.880 23 N CB 2.013 40.045 38.487 -0.758 0.000 1.239 23 N HN 1.038 nan 8.380 nan 0.000 0.484 24 Q N 2.928 122.364 119.800 -0.607 0.000 2.368 24 Q HA -0.099 4.254 4.340 0.021 0.000 0.210 24 Q C 0.459 176.366 176.000 -0.156 0.000 0.982 24 Q CA 1.126 56.776 55.803 -0.256 0.000 0.884 24 Q CB -0.265 28.485 28.738 0.021 0.000 0.933 24 Q HN 0.710 nan 8.270 nan 0.000 0.460 25 L N 0.743 121.844 121.223 -0.204 0.000 2.693 25 L HA 0.221 4.574 4.340 0.021 0.000 0.242 25 L C 0.795 177.616 176.870 -0.082 0.000 1.157 25 L CA 0.379 55.160 54.840 -0.099 0.000 0.929 25 L CB -0.681 41.332 42.059 -0.077 0.000 1.103 25 L HN 0.496 nan 8.230 nan 0.000 0.430 26 G N -0.271 108.457 108.800 -0.121 0.000 2.203 26 G HA2 -0.218 3.754 3.960 0.021 0.000 0.231 26 G HA3 -0.218 3.754 3.960 0.021 0.000 0.231 26 G C -0.012 174.898 174.900 0.017 0.000 1.058 26 G CA 0.075 45.189 45.100 0.023 0.000 0.781 26 G HN 0.327 nan 8.290 nan 0.000 0.496 27 S N -0.808 114.841 115.700 -0.085 0.000 2.542 27 S HA 0.912 5.395 4.470 0.021 0.000 0.293 27 S C -0.040 174.544 174.600 -0.026 0.000 1.089 27 S CA 0.050 58.242 58.200 -0.014 0.000 0.961 27 S CB 2.391 65.645 63.200 0.089 0.000 1.062 27 S HN 0.613 nan 8.310 nan 0.000 0.483 28 T N 2.575 117.095 114.554 -0.058 0.000 2.883 28 T HA 0.735 5.097 4.350 0.021 0.000 0.301 28 T C -1.549 173.045 174.700 -0.176 0.000 1.158 28 T CA -0.639 61.440 62.100 -0.035 0.000 1.007 28 T CB 1.053 69.953 68.868 0.053 0.000 1.186 28 T HN 0.528 nan 8.240 nan 0.000 0.499 29 F N 0.288 120.127 119.950 -0.185 0.000 2.613 29 F HA 0.839 5.379 4.527 0.021 0.000 0.310 29 F C -1.557 174.182 175.800 -0.101 0.000 1.085 29 F CA -1.638 56.214 58.000 -0.247 0.000 0.945 29 F CB 1.088 39.831 39.000 -0.429 0.000 1.298 29 F HN 0.336 nan 8.300 nan 0.000 0.455 30 I N 3.778 124.433 120.570 0.140 0.000 2.404 30 I HA 0.753 4.935 4.170 0.021 0.000 0.293 30 I C -0.508 175.677 176.117 0.113 0.000 0.992 30 I CA -1.070 60.280 61.300 0.084 0.000 1.149 30 I CB 1.225 39.239 38.000 0.024 0.000 1.315 30 I HN 0.745 nan 8.210 nan 0.000 0.446 31 V N 1.624 121.604 119.914 0.110 0.000 3.049 31 V HA 0.707 4.840 4.120 0.021 0.000 0.309 31 V C -0.319 175.771 176.094 -0.006 0.000 1.148 31 V CA -0.454 61.858 62.300 0.018 0.000 0.990 31 V CB 1.872 33.660 31.823 -0.057 0.000 1.039 31 V HN 0.761 nan 8.190 nan 0.000 0.430 32 T N 2.796 117.324 114.554 -0.043 0.000 2.779 32 T HA 0.755 5.118 4.350 0.021 0.000 0.280 32 T C 0.086 174.738 174.700 -0.080 0.000 0.987 32 T CA 0.168 62.239 62.100 -0.048 0.000 0.966 32 T CB 1.400 70.253 68.868 -0.025 0.000 0.933 32 T HN 1.381 nan 8.240 nan 0.000 0.442 33 A N 3.110 125.850 122.820 -0.134 0.000 2.316 33 A HA 0.682 5.015 4.320 0.021 0.000 0.311 33 A C 0.901 178.498 177.584 0.022 0.000 1.339 33 A CA -0.619 51.288 52.037 -0.217 0.000 0.960 33 A CB -0.161 18.463 19.000 -0.626 0.000 1.152 33 A HN 0.931 nan 8.150 nan 0.000 0.547 34 G N 0.529 109.424 108.800 0.159 0.000 2.599 34 G HA2 0.456 4.428 3.960 0.021 0.000 0.264 34 G HA3 0.456 4.428 3.960 0.021 0.000 0.264 34 G C 1.112 176.118 174.900 0.176 0.000 1.200 34 G CA 0.076 45.257 45.100 0.135 0.000 0.896 34 G HN 1.200 nan 8.290 nan 0.000 0.536 35 A N 0.266 123.142 122.820 0.093 0.000 1.972 35 A HA -0.069 4.264 4.320 0.021 0.000 0.219 35 A C 1.795 179.396 177.584 0.028 0.000 1.169 35 A CA 2.021 54.098 52.037 0.067 0.000 0.635 35 A CB -0.246 18.776 19.000 0.037 0.000 0.810 35 A HN 0.658 nan 8.150 nan 0.000 0.446 36 D N -1.757 118.655 120.400 0.020 0.000 2.352 36 D HA 0.280 4.933 4.640 0.021 0.000 0.236 36 D C 1.043 177.302 176.300 -0.069 0.000 1.148 36 D CA 0.682 54.669 54.000 -0.021 0.000 0.844 36 D CB -0.734 40.063 40.800 -0.005 0.000 0.933 36 D HN 0.746 nan 8.370 nan 0.000 0.507 37 G N -0.578 108.139 108.800 -0.138 0.000 2.159 37 G HA2 -0.164 3.809 3.960 0.021 0.000 0.256 37 G HA3 -0.164 3.809 3.960 0.021 0.000 0.256 37 G C 0.429 175.304 174.900 -0.041 0.000 0.977 37 G CA 0.112 44.994 45.100 -0.363 0.000 0.652 37 G HN 0.846 nan 8.290 nan 0.000 0.531 38 A N -0.054 122.838 122.820 0.120 0.000 2.304 38 A HA 0.804 5.136 4.320 0.021 0.000 0.301 38 A C -0.293 177.414 177.584 0.205 0.000 1.132 38 A CA -0.345 51.775 52.037 0.139 0.000 0.819 38 A CB 0.990 20.032 19.000 0.070 0.000 1.094 38 A HN 0.742 nan 8.150 nan 0.000 0.492 39 L N 2.367 123.667 121.223 0.129 0.000 2.305 39 L HA 0.624 4.977 4.340 0.021 0.000 0.284 39 L C 0.368 177.223 176.870 -0.026 0.000 1.013 39 L CA 0.256 55.108 54.840 0.020 0.000 0.819 39 L CB 1.207 43.261 42.059 -0.007 0.000 1.227 39 L HN 0.898 nan 8.230 nan 0.000 0.417 40 T N 0.231 114.754 114.554 -0.052 0.000 2.916 40 T HA 0.971 5.333 4.350 0.021 0.000 0.298 40 T C -0.164 174.495 174.700 -0.069 0.000 1.031 40 T CA -0.340 61.731 62.100 -0.049 0.000 0.993 40 T CB 2.309 71.167 68.868 -0.017 0.000 1.045 40 T HN 0.862 nan 8.240 nan 0.000 0.454 41 G N 0.926 109.684 108.800 -0.071 0.000 2.348 41 G HA2 0.631 4.603 3.960 0.021 0.000 0.296 41 G HA3 0.631 4.603 3.960 0.021 0.000 0.296 41 G C -0.947 173.941 174.900 -0.020 0.000 1.258 41 G CA -0.137 44.934 45.100 -0.048 0.000 0.868 41 G HN 1.433 nan 8.290 nan 0.000 0.488 42 T N -2.356 112.210 114.554 0.020 0.000 2.886 42 T HA 0.640 5.003 4.350 0.021 0.000 0.292 42 T C -1.669 173.119 174.700 0.146 0.000 1.012 42 T CA -0.535 61.614 62.100 0.082 0.000 0.982 42 T CB 1.911 70.825 68.868 0.077 0.000 1.018 42 T HN 0.857 nan 8.240 nan 0.000 0.451 43 Y N 2.076 122.436 120.300 0.100 0.000 2.335 43 Y HA 0.504 5.067 4.550 0.022 0.000 0.339 43 Y C 0.246 176.334 175.900 0.313 0.000 0.987 43 Y CA -0.706 57.510 58.100 0.194 0.000 1.140 43 Y CB 1.276 39.832 38.460 0.159 0.000 1.173 43 Y HN 0.871 nan 8.280 nan 0.000 0.486 44 E N 3.627 123.884 120.200 0.095 0.000 2.101 44 E HA 0.194 4.557 4.350 0.021 0.000 0.260 44 E C 0.162 176.872 176.600 0.183 0.000 0.897 44 E CA -0.116 56.394 56.400 0.183 0.000 0.744 44 E CB 1.176 30.924 29.700 0.081 0.000 1.140 44 E HN 0.821 nan 8.360 nan 0.000 0.419 45 S N 2.677 118.653 115.700 0.461 0.000 2.399 45 S HA -0.057 4.426 4.470 0.021 0.000 0.231 45 S C 0.407 175.135 174.600 0.212 0.000 1.022 45 S CA 1.203 59.672 58.200 0.449 0.000 0.983 45 S CB 0.119 63.579 63.200 0.434 0.000 0.803 45 S HN 0.563 nan 8.310 nan 0.000 0.480 46 A N 0.949 123.864 122.820 0.159 0.000 2.522 46 A HA 0.573 4.906 4.320 0.021 0.000 0.285 46 A C -0.376 177.253 177.584 0.075 0.000 1.198 46 A CA -0.548 51.545 52.037 0.093 0.000 0.742 46 A CB 0.950 19.990 19.000 0.067 0.000 1.176 46 A HN 0.059 nan 8.150 nan 0.000 0.444 47 V N 2.603 122.565 119.914 0.080 0.000 2.621 47 V HA 0.229 4.361 4.120 0.021 0.000 0.300 47 V C 1.673 177.794 176.094 0.044 0.000 1.031 47 V CA 2.409 64.755 62.300 0.076 0.000 1.210 47 V CB -0.219 31.673 31.823 0.116 0.000 0.864 47 V HN 2.090 nan 8.190 nan 0.000 0.477 48 G N 4.001 112.818 108.800 0.029 0.000 2.195 48 G HA2 -0.289 3.683 3.960 0.021 0.000 0.246 48 G HA3 -0.289 3.683 3.960 0.021 0.000 0.246 48 G C 0.217 175.115 174.900 -0.002 0.000 0.984 48 G CA 0.231 45.336 45.100 0.009 0.000 0.633 48 G HN 0.782 nan 8.290 nan 0.000 0.525 49 N N 0.527 119.227 118.700 0.001 0.000 2.527 49 N HA 0.563 5.315 4.740 0.021 0.000 0.236 49 N C 1.550 177.029 175.510 -0.052 0.000 0.999 49 N CA 0.316 53.348 53.050 -0.030 0.000 0.935 49 N CB 0.637 39.111 38.487 -0.021 0.000 1.132 49 N HN 0.340 nan 8.380 nan 0.000 0.511 50 A N 3.338 126.110 122.820 -0.079 0.000 2.076 50 A HA -0.140 4.192 4.320 0.021 0.000 0.220 50 A C 1.338 178.814 177.584 -0.180 0.000 1.160 50 A CA 1.204 53.193 52.037 -0.080 0.000 0.653 50 A CB -0.146 18.825 19.000 -0.048 0.000 0.801 50 A HN 0.820 nan 8.150 nan 0.000 0.455 51 E N -0.525 119.445 120.200 -0.384 0.000 2.465 51 E HA 0.114 4.476 4.350 0.021 0.000 0.191 51 E C 0.958 177.403 176.600 -0.258 0.000 1.053 51 E CA 0.133 56.117 56.400 -0.693 0.000 0.869 51 E CB 0.188 29.154 29.700 -1.224 0.000 0.977 51 E HN 0.361 nan 8.360 nan 0.000 0.483 52 S N 0.401 116.042 115.700 -0.098 0.000 2.577 52 S HA 0.155 4.638 4.470 0.021 0.000 0.219 52 S C 0.244 174.938 174.600 0.157 0.000 0.962 52 S CA -0.151 58.118 58.200 0.116 0.000 0.921 52 S CB 0.132 63.424 63.200 0.153 0.000 0.789 52 S HN 0.125 nan 8.310 nan 0.000 0.497 53 R N 0.872 121.297 120.500 -0.126 0.000 2.294 53 R HA 0.488 4.841 4.340 0.021 0.000 0.319 53 R C -1.553 174.542 176.300 -0.342 0.000 0.984 53 R CA -0.243 55.829 56.100 -0.047 0.000 0.861 53 R CB 0.997 31.300 30.300 0.005 0.000 1.104 53 R HN 0.220 nan 8.270 nan 0.000 0.451 54 Y N 0.227 120.655 120.300 0.213 0.000 2.512 54 Y HA 0.253 4.815 4.550 0.021 0.000 0.348 54 Y C 0.085 176.028 175.900 0.071 0.000 0.990 54 Y CA -1.173 57.007 58.100 0.133 0.000 1.033 54 Y CB 1.455 39.976 38.460 0.102 0.000 1.259 54 Y HN 0.165 nan 8.280 nan 0.000 0.461 55 V N 4.527 124.537 119.914 0.161 0.000 2.599 55 V HA 0.072 4.205 4.120 0.021 0.000 0.300 55 V C -0.160 175.955 176.094 0.035 0.000 1.034 55 V CA 0.005 62.348 62.300 0.072 0.000 1.115 55 V CB 0.057 31.903 31.823 0.039 0.000 0.934 55 V HN 0.546 nan 8.190 nan 0.000 0.485 56 L N 4.131 125.354 121.223 -0.001 0.000 2.334 56 L HA 0.980 5.332 4.340 0.021 0.000 0.276 56 L C -0.385 176.456 176.870 -0.048 0.000 1.014 56 L CA 0.074 54.882 54.840 -0.052 0.000 0.815 56 L CB 2.206 44.143 42.059 -0.203 0.000 1.268 56 L HN 0.560 nan 8.230 nan 0.000 0.428 57 T N 1.570 116.123 114.554 -0.002 0.000 2.923 57 T HA 0.901 5.263 4.350 0.021 0.000 0.311 57 T C -0.512 174.235 174.700 0.078 0.000 1.183 57 T CA 0.136 62.244 62.100 0.013 0.000 1.020 57 T CB 1.305 70.182 68.868 0.015 0.000 1.165 57 T HN 1.332 nan 8.240 nan 0.000 0.482 58 G N 2.649 111.495 108.800 0.077 0.000 2.634 58 G HA2 0.713 4.686 3.960 0.021 0.000 0.309 58 G HA3 0.713 4.686 3.960 0.021 0.000 0.309 58 G C -1.994 172.978 174.900 0.121 0.000 1.299 58 G CA -0.759 44.422 45.100 0.134 0.000 0.798 58 G HN 0.701 nan 8.290 nan 0.000 0.490 59 R N -1.159 119.432 120.500 0.150 0.000 2.774 59 R HA 0.622 4.975 4.340 0.021 0.000 0.272 59 R C -1.663 174.773 176.300 0.225 0.000 1.000 59 R CA -0.683 55.504 56.100 0.145 0.000 0.906 59 R CB 1.735 32.071 30.300 0.060 0.000 1.227 59 R HN 0.915 nan 8.270 nan 0.000 0.468 60 Y N -2.147 118.170 120.300 0.027 0.000 2.597 60 Y HA 0.412 4.974 4.550 0.021 0.000 0.340 60 Y C -0.934 174.980 175.900 0.023 0.000 1.097 60 Y CA -1.511 56.607 58.100 0.030 0.000 1.037 60 Y CB 1.188 39.654 38.460 0.011 0.000 1.305 60 Y HN 0.445 nan 8.280 nan 0.000 0.463 61 D N 1.644 122.019 120.400 -0.043 0.000 2.342 61 D HA 0.119 4.771 4.640 0.021 0.000 0.260 61 D C 0.728 176.906 176.300 -0.203 0.000 1.278 61 D CA 0.586 54.513 54.000 -0.121 0.000 0.910 61 D CB 0.940 41.755 40.800 0.025 0.000 1.079 61 D HN 0.690 nan 8.370 nan 0.000 0.496 62 S N 2.338 117.787 115.700 -0.418 0.000 2.603 62 S HA 0.191 4.674 4.470 0.021 0.000 0.220 62 S C 0.839 175.417 174.600 -0.038 0.000 0.967 62 S CA -0.078 57.959 58.200 -0.273 0.000 0.920 62 S CB 0.289 63.288 63.200 -0.336 0.000 0.773 62 S HN 0.464 nan 8.310 nan 0.000 0.529 63 A N 2.524 125.327 122.820 -0.027 0.000 3.216 63 A HA 0.611 4.943 4.320 0.021 0.000 0.321 63 A C -2.693 174.911 177.584 0.033 0.000 1.042 63 A CA -1.367 50.678 52.037 0.013 0.000 0.838 63 A CB 0.391 19.390 19.000 -0.002 0.000 1.136 63 A HN 0.329 nan 8.150 nan 0.000 0.483 64 P HA 0.390 nan 4.420 nan 0.000 0.272 64 P C 0.392 177.730 177.300 0.064 0.000 1.240 64 P CA -0.036 63.112 63.100 0.079 0.000 0.791 64 P CB 0.721 32.495 31.700 0.124 0.000 0.978 65 A N 0.963 123.819 122.820 0.061 0.000 2.425 65 A HA 0.345 4.678 4.320 0.021 0.000 0.242 65 A C 0.939 178.557 177.584 0.057 0.000 1.077 65 A CA 0.231 52.298 52.037 0.051 0.000 0.781 65 A CB -0.609 18.418 19.000 0.045 0.000 1.020 65 A HN 0.619 nan 8.150 nan 0.000 0.494 66 T N -1.346 113.236 114.554 0.047 0.000 3.258 66 T HA 0.266 4.628 4.350 0.021 0.000 0.259 66 T C -0.108 174.617 174.700 0.041 0.000 0.963 66 T CA 0.283 62.412 62.100 0.048 0.000 0.919 66 T CB -0.264 68.629 68.868 0.043 0.000 1.110 66 T HN 0.682 nan 8.240 nan 0.000 0.550 67 D N 0.100 120.524 120.400 0.040 0.000 2.440 67 D HA 0.269 4.922 4.640 0.021 0.000 0.216 67 D C 1.530 177.851 176.300 0.034 0.000 1.150 67 D CA -0.020 54.000 54.000 0.033 0.000 0.832 67 D CB -0.353 40.464 40.800 0.029 0.000 0.992 67 D HN 0.482 nan 8.370 nan 0.000 0.502 68 G N -0.230 108.594 108.800 0.040 0.000 2.175 68 G HA2 -0.260 3.712 3.960 0.021 0.000 0.244 68 G HA3 -0.260 3.712 3.960 0.021 0.000 0.244 68 G C 0.372 175.296 174.900 0.040 0.000 0.982 68 G CA 0.129 45.252 45.100 0.038 0.000 0.641 68 G HN 0.398 nan 8.290 nan 0.000 0.527 69 S N 0.504 116.232 115.700 0.047 0.000 2.579 69 S HA 0.548 5.030 4.470 0.021 0.000 0.275 69 S C 1.247 175.888 174.600 0.068 0.000 1.345 69 S CA 0.248 58.479 58.200 0.052 0.000 1.031 69 S CB 1.171 64.403 63.200 0.053 0.000 0.892 69 S HN 1.198 nan 8.310 nan 0.000 0.529 70 G N 0.755 109.597 108.800 0.070 0.000 2.535 70 G HA2 0.432 4.404 3.960 0.021 0.000 0.282 70 G HA3 0.432 4.404 3.960 0.021 0.000 0.282 70 G C -0.745 174.244 174.900 0.148 0.000 1.350 70 G CA -0.473 44.685 45.100 0.097 0.000 1.039 70 G HN 0.586 nan 8.290 nan 0.000 0.509 71 T N 0.716 115.405 114.554 0.224 0.000 2.756 71 T HA 0.566 4.929 4.350 0.021 0.000 0.290 71 T C 0.499 175.328 174.700 0.214 0.000 0.985 71 T CA -0.027 62.218 62.100 0.241 0.000 0.955 71 T CB 1.104 70.168 68.868 0.325 0.000 0.930 71 T HN 0.804 nan 8.240 nan 0.000 0.451 72 A N 3.961 126.879 122.820 0.163 0.000 2.462 72 A HA 0.639 4.972 4.320 0.021 0.000 0.243 72 A C -0.181 177.511 177.584 0.179 0.000 1.076 72 A CA -0.178 51.945 52.037 0.143 0.000 0.773 72 A CB -0.360 18.699 19.000 0.098 0.000 1.010 72 A HN 0.813 nan 8.150 nan 0.000 0.493 73 L N -0.813 120.517 121.223 0.178 0.000 2.600 73 L HA 1.024 5.376 4.340 0.021 0.000 0.257 73 L C -0.159 176.818 176.870 0.179 0.000 1.048 73 L CA -0.087 54.881 54.840 0.213 0.000 0.869 73 L CB 1.270 43.477 42.059 0.248 0.000 1.482 73 L HN 1.194 nan 8.230 nan 0.000 0.408 74 G N -1.097 107.827 108.800 0.207 0.000 2.703 74 G HA2 0.645 4.617 3.960 0.021 0.000 0.294 74 G HA3 0.645 4.617 3.960 0.021 0.000 0.294 74 G C -2.439 172.619 174.900 0.263 0.000 1.451 74 G CA -0.144 45.039 45.100 0.139 0.000 0.869 74 G HN 1.442 nan 8.290 nan 0.000 0.516 75 W N -0.189 121.124 121.300 0.021 0.000 3.074 75 W HA 0.825 5.498 4.660 0.022 0.000 0.332 75 W C -1.120 175.447 176.519 0.080 0.000 1.253 75 W CA -1.260 56.063 57.345 -0.037 0.000 1.180 75 W CB 1.125 30.450 29.460 -0.226 0.000 1.445 75 W HN 0.621 nan 8.180 nan 0.000 0.573 76 T N 1.683 116.373 114.554 0.227 0.000 2.912 76 T HA 0.640 5.003 4.350 0.021 0.000 0.299 76 T C -1.627 173.117 174.700 0.074 0.000 1.052 76 T CA -0.681 61.476 62.100 0.094 0.000 0.996 76 T CB 1.916 70.783 68.868 -0.002 0.000 1.070 76 T HN 0.479 nan 8.240 nan 0.000 0.465 77 V N 1.909 121.760 119.914 -0.105 0.000 2.569 77 V HA 0.735 4.867 4.120 0.021 0.000 0.301 77 V C -0.203 175.441 176.094 -0.749 0.000 1.044 77 V CA -0.955 61.076 62.300 -0.448 0.000 0.874 77 V CB 1.646 32.977 31.823 -0.821 0.000 1.002 77 V HN 1.135 nan 8.190 nan 0.000 0.424 78 A N 4.018 126.520 122.820 -0.531 0.000 2.301 78 A HA 0.610 4.943 4.320 0.021 0.000 0.298 78 A C -0.608 176.666 177.584 -0.517 0.000 1.185 78 A CA -0.400 51.366 52.037 -0.453 0.000 0.830 78 A CB 0.292 19.192 19.000 -0.166 0.000 1.112 78 A HN 0.932 nan 8.150 nan 0.000 0.508 79 W N 2.626 123.838 121.300 -0.146 0.000 1.496 79 W HA 0.380 5.051 4.660 0.018 0.000 0.422 79 W C 0.674 177.216 176.519 0.038 0.000 0.638 79 W CA -0.077 57.111 57.345 -0.262 0.000 2.105 79 W CB 0.167 29.437 29.460 -0.316 0.000 1.639 79 W HN 0.593 nan 8.180 nan 0.000 0.304 80 K N 3.061 123.666 120.400 0.342 0.000 2.507 80 K HA 0.241 4.574 4.320 0.021 0.000 0.251 80 K C -0.667 176.126 176.600 0.322 0.000 0.943 80 K CA -0.515 55.948 56.287 0.293 0.000 0.794 80 K CB 0.928 33.505 32.500 0.127 0.000 1.188 80 K HN 0.232 nan 8.250 nan 0.000 0.428 81 N N 1.677 120.510 118.700 0.222 0.000 3.157 81 N HA 0.213 4.965 4.740 0.021 0.000 0.291 81 N C 0.092 175.606 175.510 0.006 0.000 1.515 81 N CA -0.704 52.377 53.050 0.053 0.000 0.807 81 N CB 0.004 38.403 38.487 -0.148 0.000 1.672 81 N HN 0.342 nan 8.380 nan 0.000 0.592 82 N N -0.857 117.783 118.700 -0.099 0.000 2.258 82 N HA -0.123 4.629 4.740 0.021 0.000 0.187 82 N C 0.687 176.030 175.510 -0.279 0.000 1.012 82 N CA 1.469 54.375 53.050 -0.240 0.000 0.870 82 N CB -0.418 37.808 38.487 -0.434 0.000 0.977 82 N HN 0.504 nan 8.380 nan 0.000 0.434 83 Y N -0.252 120.036 120.300 -0.019 0.000 2.301 83 Y HA 0.208 4.770 4.550 0.020 0.000 0.295 83 Y C 0.702 176.614 175.900 0.021 0.000 1.126 83 Y CA 0.360 58.458 58.100 -0.004 0.000 1.154 83 Y CB 0.360 38.810 38.460 -0.017 0.000 1.075 83 Y HN -0.121 nan 8.280 nan 0.000 0.534 84 R N -0.586 120.041 120.500 0.211 0.000 2.855 84 R HA 0.438 4.790 4.340 0.021 0.000 0.266 84 R C -1.612 174.770 176.300 0.137 0.000 1.034 84 R CA -0.949 55.247 56.100 0.160 0.000 0.944 84 R CB 0.837 31.249 30.300 0.187 0.000 1.219 84 R HN -0.193 nan 8.270 nan 0.000 0.474 85 N N -0.216 118.504 118.700 0.035 0.000 2.519 85 N HA 0.375 5.128 4.740 0.021 0.000 0.291 85 N C -1.141 174.231 175.510 -0.230 0.000 1.107 85 N CA -0.402 52.597 53.050 -0.084 0.000 0.904 85 N CB 2.152 40.517 38.487 -0.203 0.000 1.500 85 N HN 0.723 nan 8.380 nan 0.000 0.510 86 A N 2.220 124.986 122.820 -0.089 0.000 2.308 86 A HA 0.173 4.505 4.320 0.021 0.000 0.217 86 A C 0.007 177.581 177.584 -0.016 0.000 1.216 86 A CA 0.058 52.057 52.037 -0.063 0.000 0.864 86 A CB -0.495 18.501 19.000 -0.006 0.000 0.902 86 A HN 0.792 nan 8.150 nan 0.000 0.499 87 H N 0.507 119.631 119.070 0.090 0.000 2.604 87 H HA -0.153 4.418 4.556 0.027 0.000 0.321 87 H C 0.141 175.506 175.328 0.061 0.000 1.132 87 H CA 0.944 57.028 56.048 0.060 0.000 1.129 87 H CB -2.046 27.736 29.762 0.033 0.000 1.526 87 H HN 0.851 nan 8.280 nan 0.000 0.415 88 S N -1.760 114.048 115.700 0.180 0.000 2.588 88 S HA 0.897 5.379 4.470 0.021 0.000 0.269 88 S C -0.824 173.882 174.600 0.178 0.000 1.157 88 S CA -0.437 57.870 58.200 0.177 0.000 0.824 88 S CB 3.042 66.346 63.200 0.172 0.000 1.126 88 S HN 0.925 nan 8.310 nan 0.000 0.464 89 A N 0.818 123.687 122.820 0.082 0.000 2.486 89 A HA 0.852 5.185 4.320 0.021 0.000 0.300 89 A C -0.562 176.968 177.584 -0.091 0.000 1.048 89 A CA -0.706 51.263 52.037 -0.114 0.000 0.696 89 A CB 1.806 20.729 19.000 -0.129 0.000 1.278 89 A HN 0.846 nan 8.150 nan 0.000 0.405 90 T N 1.830 116.234 114.554 -0.250 0.000 2.829 90 T HA 0.724 5.086 4.350 0.021 0.000 0.280 90 T C -0.123 174.299 174.700 -0.464 0.000 0.999 90 T CA -0.018 61.848 62.100 -0.391 0.000 0.983 90 T CB 1.372 69.858 68.868 -0.637 0.000 0.968 90 T HN 1.056 nan 8.240 nan 0.000 0.446 91 T N 0.398 114.699 114.554 -0.422 0.000 2.824 91 T HA 0.615 4.977 4.350 0.021 0.000 0.282 91 T C -0.984 173.484 174.700 -0.387 0.000 0.993 91 T CA -0.869 61.050 62.100 -0.301 0.000 0.967 91 T CB 1.055 69.833 68.868 -0.151 0.000 0.960 91 T HN 0.548 nan 8.240 nan 0.000 0.441 92 W N 1.839 122.814 121.300 -0.542 0.000 2.429 92 W HA 0.562 5.236 4.660 0.024 0.000 0.314 92 W C 0.089 176.329 176.519 -0.463 0.000 1.062 92 W CA -0.925 56.082 57.345 -0.562 0.000 1.211 92 W CB 2.131 30.889 29.460 -1.171 0.000 1.305 92 W HN 0.657 nan 8.180 nan 0.000 0.476 93 S N 1.888 117.577 115.700 -0.018 0.000 2.478 93 S HA 0.849 5.332 4.470 0.021 0.000 0.312 93 S C 0.034 174.671 174.600 0.062 0.000 1.094 93 S CA -0.028 58.174 58.200 0.004 0.000 1.081 93 S CB 1.150 64.350 63.200 -0.000 0.000 1.007 93 S HN 0.748 nan 8.310 nan 0.000 0.475 94 G N 2.911 111.764 108.800 0.088 0.000 2.510 94 G HA2 0.520 4.492 3.960 0.021 0.000 0.277 94 G HA3 0.520 4.492 3.960 0.021 0.000 0.277 94 G C -2.147 172.839 174.900 0.143 0.000 1.223 94 G CA -0.704 44.472 45.100 0.128 0.000 0.887 94 G HN 0.801 nan 8.290 nan 0.000 0.485 95 Q N -1.185 118.711 119.800 0.160 0.000 2.377 95 Q HA 0.560 4.913 4.340 0.021 0.000 0.279 95 Q C -1.892 174.217 176.000 0.181 0.000 1.049 95 Q CA -1.040 54.863 55.803 0.167 0.000 0.825 95 Q CB 2.646 31.460 28.738 0.128 0.000 1.401 95 Q HN 0.689 nan 8.270 nan 0.000 0.404 96 Y N 1.765 122.107 120.300 0.070 0.000 2.359 96 Y HA 0.445 5.008 4.550 0.021 0.000 0.334 96 Y C -1.258 174.698 175.900 0.092 0.000 1.058 96 Y CA -0.249 57.880 58.100 0.049 0.000 1.244 96 Y CB 1.026 39.502 38.460 0.026 0.000 1.187 96 Y HN 0.479 nan 8.280 nan 0.000 0.510 97 V N 7.532 127.155 119.914 -0.485 0.000 2.349 97 V HA 0.427 4.560 4.120 0.021 0.000 0.284 97 V C 0.637 176.376 176.094 -0.592 0.000 1.014 97 V CA -0.627 61.431 62.300 -0.404 0.000 0.826 97 V CB 0.903 32.650 31.823 -0.127 0.000 1.009 97 V HN 1.074 nan 8.190 nan 0.000 0.431 98 G N 2.766 111.205 108.800 -0.603 0.000 2.544 98 G HA2 0.601 4.574 3.960 0.021 0.000 0.242 98 G HA3 0.601 4.574 3.960 0.021 0.000 0.242 98 G C 0.266 175.111 174.900 -0.091 0.000 1.247 98 G CA 0.598 45.530 45.100 -0.281 0.000 0.840 98 G HN 1.299 nan 8.290 nan 0.000 0.578 99 G N -1.328 107.462 108.800 -0.016 0.000 2.315 99 G HA2 0.578 4.550 3.960 0.021 0.000 0.294 99 G HA3 0.578 4.550 3.960 0.021 0.000 0.294 99 G C 0.676 175.585 174.900 0.016 0.000 1.300 99 G CA 0.249 45.350 45.100 0.003 0.000 0.843 99 G HN 1.317 nan 8.290 nan 0.000 0.527 100 A N -0.835 121.993 122.820 0.012 0.000 1.940 100 A HA 0.172 4.505 4.320 0.021 0.000 0.219 100 A C 1.104 178.691 177.584 0.004 0.000 1.176 100 A CA 2.293 54.335 52.037 0.008 0.000 0.631 100 A CB -0.261 18.742 19.000 0.006 0.000 0.814 100 A HN 0.713 nan 8.150 nan 0.000 0.446 101 E N 0.182 120.389 120.200 0.011 0.000 2.102 101 E HA 0.531 4.893 4.350 0.021 0.000 0.263 101 E C -0.656 175.970 176.600 0.042 0.000 0.894 101 E CA -0.556 55.854 56.400 0.016 0.000 0.746 101 E CB 0.986 30.701 29.700 0.024 0.000 1.129 101 E HN 0.358 nan 8.360 nan 0.000 0.416 102 A N 4.814 127.667 122.820 0.056 0.000 2.440 102 A HA 0.438 4.771 4.320 0.021 0.000 0.251 102 A C -0.255 177.517 177.584 0.313 0.000 1.089 102 A CA -0.291 51.828 52.037 0.136 0.000 0.779 102 A CB 0.337 19.493 19.000 0.260 0.000 1.022 102 A HN 0.734 nan 8.150 nan 0.000 0.492 103 R N 0.999 121.655 120.500 0.261 0.000 2.888 103 R HA 0.790 5.143 4.340 0.021 0.000 0.266 103 R C -1.361 175.075 176.300 0.226 0.000 1.020 103 R CA -0.630 55.687 56.100 0.363 0.000 0.963 103 R CB 1.592 32.019 30.300 0.212 0.000 1.197 103 R HN 0.519 nan 8.270 nan 0.000 0.481 104 I N 1.790 122.498 120.570 0.231 0.000 2.439 104 I HA 0.302 4.485 4.170 0.021 0.000 0.285 104 I C -0.900 175.403 176.117 0.310 0.000 1.021 104 I CA -0.913 60.477 61.300 0.150 0.000 1.091 104 I CB 1.756 39.720 38.000 -0.060 0.000 1.242 104 I HN 0.481 nan 8.210 nan 0.000 0.439 105 N N 5.148 123.994 118.700 0.245 0.000 2.426 105 N HA 0.457 5.209 4.740 0.021 0.000 0.275 105 N C -0.396 175.276 175.510 0.271 0.000 1.019 105 N CA -0.255 52.946 53.050 0.251 0.000 0.941 105 N CB 2.042 40.626 38.487 0.163 0.000 1.123 105 N HN 0.625 nan 8.380 nan 0.000 0.486 106 T N -1.197 113.562 114.554 0.342 0.000 2.906 106 T HA 0.438 4.800 4.350 0.021 0.000 0.295 106 T C -0.762 174.110 174.700 0.287 0.000 1.075 106 T CA -0.965 61.334 62.100 0.332 0.000 1.005 106 T CB 2.136 71.300 68.868 0.494 0.000 1.136 106 T HN 0.229 nan 8.240 nan 0.000 0.498 107 Q N 1.450 121.354 119.800 0.174 0.000 2.309 107 Q HA 0.457 4.810 4.340 0.021 0.000 0.264 107 Q C -0.917 175.106 176.000 0.039 0.000 1.008 107 Q CA -0.795 55.034 55.803 0.043 0.000 0.853 107 Q CB 2.484 31.200 28.738 -0.038 0.000 1.314 107 Q HN 0.897 nan 8.270 nan 0.000 0.448 108 W N 1.871 123.092 121.300 -0.132 0.000 2.950 108 W HA 0.723 5.394 4.660 0.018 0.000 0.340 108 W C -2.006 174.339 176.519 -0.291 0.000 1.139 108 W CA -1.069 56.055 57.345 -0.369 0.000 1.188 108 W CB 0.780 29.795 29.460 -0.741 0.000 1.426 108 W HN 0.413 nan 8.180 nan 0.000 0.531 109 L N 3.894 125.153 121.223 0.061 0.000 2.362 109 L HA 0.495 4.847 4.340 0.021 0.000 0.275 109 L C -0.883 176.039 176.870 0.087 0.000 0.998 109 L CA -1.098 53.779 54.840 0.061 0.000 0.820 109 L CB 1.851 43.886 42.059 -0.041 0.000 1.270 109 L HN 0.292 nan 8.230 nan 0.000 0.415 110 L N 2.694 124.019 121.223 0.171 0.000 2.343 110 L HA 0.613 4.966 4.340 0.021 0.000 0.278 110 L C -0.613 176.279 176.870 0.037 0.000 0.996 110 L CA 0.127 55.005 54.840 0.063 0.000 0.831 110 L CB 1.653 43.740 42.059 0.046 0.000 1.232 110 L HN 0.482 nan 8.230 nan 0.000 0.413 111 T N 3.349 117.909 114.554 0.009 0.000 2.779 111 T HA 0.575 4.937 4.350 0.021 0.000 0.280 111 T C -0.109 174.599 174.700 0.013 0.000 0.987 111 T CA -0.345 61.755 62.100 -0.001 0.000 0.966 111 T CB 1.156 70.016 68.868 -0.013 0.000 0.933 111 T HN 0.650 nan 8.240 nan 0.000 0.442 112 S N 1.502 117.201 115.700 -0.001 0.000 2.565 112 S HA 0.661 5.144 4.470 0.021 0.000 0.290 112 S C 0.731 175.331 174.600 -0.001 0.000 1.150 112 S CA -0.832 57.375 58.200 0.013 0.000 1.058 112 S CB 1.297 64.493 63.200 -0.006 0.000 1.032 112 S HN 0.898 nan 8.310 nan 0.000 0.510 113 G N 1.619 110.431 108.800 0.020 0.000 2.406 113 G HA2 0.484 4.457 3.960 0.021 0.000 0.251 113 G HA3 0.484 4.457 3.960 0.021 0.000 0.251 113 G C -0.087 174.792 174.900 -0.034 0.000 1.271 113 G CA -0.202 44.891 45.100 -0.011 0.000 0.859 113 G HN 0.730 nan 8.290 nan 0.000 0.540 114 T N -1.247 113.278 114.554 -0.049 0.000 2.853 114 T HA 0.675 5.037 4.350 0.021 0.000 0.311 114 T C 0.324 174.998 174.700 -0.044 0.000 1.307 114 T CA -0.174 61.891 62.100 -0.059 0.000 1.019 114 T CB 1.383 70.200 68.868 -0.086 0.000 1.264 114 T HN 0.865 nan 8.240 nan 0.000 0.497 115 T N 0.029 114.561 114.554 -0.036 0.000 2.726 115 T HA 0.330 4.692 4.350 0.021 0.000 0.294 115 T C 1.002 175.700 174.700 -0.004 0.000 1.013 115 T CA -0.233 61.857 62.100 -0.016 0.000 0.996 115 T CB 0.338 69.202 68.868 -0.007 0.000 1.016 115 T HN 0.716 nan 8.240 nan 0.000 0.529 116 E N 0.483 120.690 120.200 0.012 0.000 2.204 116 E HA 0.086 4.448 4.350 0.021 0.000 0.194 116 E C 2.283 178.921 176.600 0.064 0.000 0.989 116 E CA 0.992 57.410 56.400 0.030 0.000 0.824 116 E CB -0.660 29.057 29.700 0.028 0.000 0.756 116 E HN 0.741 nan 8.360 nan 0.000 0.477 117 A N 1.364 124.224 122.820 0.066 0.000 1.972 117 A HA -0.146 4.186 4.320 0.021 0.000 0.219 117 A C 1.595 179.285 177.584 0.177 0.000 1.169 117 A CA 1.343 53.450 52.037 0.117 0.000 0.635 117 A CB -0.164 18.888 19.000 0.088 0.000 0.810 117 A HN 0.114 nan 8.150 nan 0.000 0.446 118 N N -0.494 118.235 118.700 0.047 0.000 2.230 118 N HA 0.229 4.981 4.740 0.021 0.000 0.202 118 N C 1.399 176.758 175.510 -0.252 0.000 1.119 118 N CA 0.747 53.725 53.050 -0.121 0.000 0.851 118 N CB 0.107 38.504 38.487 -0.150 0.000 0.990 118 N HN 0.419 nan 8.380 nan 0.000 0.497 119 A N 1.326 124.113 122.820 -0.056 0.000 2.032 119 A HA -0.147 4.186 4.320 0.021 0.000 0.221 119 A C 1.881 179.439 177.584 -0.043 0.000 1.165 119 A CA 0.937 52.947 52.037 -0.045 0.000 0.645 119 A CB -0.948 18.070 19.000 0.030 0.000 0.807 119 A HN 0.644 nan 8.150 nan 0.000 0.453 120 W N 0.830 122.127 121.300 -0.005 0.000 2.465 120 W HA -0.057 4.601 4.660 -0.004 0.000 0.268 120 W C 0.563 177.078 176.519 -0.007 0.000 1.242 120 W CA 1.080 58.421 57.345 -0.007 0.000 1.248 120 W CB -0.460 28.996 29.460 -0.007 0.000 1.118 120 W HN 0.500 nan 8.180 nan 0.000 0.587 121 K N 1.110 121.046 120.400 -0.773 0.000 2.726 121 K HA 0.273 4.606 4.320 0.021 0.000 0.209 121 K C 1.052 177.427 176.600 -0.375 0.000 1.082 121 K CA 0.434 56.294 56.287 -0.711 0.000 1.081 121 K CB 0.058 31.807 32.500 -1.253 0.000 0.830 121 K HN -0.049 nan 8.250 nan 0.000 0.470 122 S N -0.550 115.016 115.700 -0.225 0.000 2.503 122 S HA 0.025 4.507 4.470 0.021 0.000 0.217 122 S C 0.482 175.033 174.600 -0.080 0.000 0.999 122 S CA -0.116 58.002 58.200 -0.137 0.000 0.914 122 S CB -0.002 63.143 63.200 -0.092 0.000 0.782 122 S HN 0.181 nan 8.310 nan 0.000 0.520 123 T N 2.506 117.020 114.554 -0.065 0.000 2.840 123 T HA 0.595 4.958 4.350 0.021 0.000 0.287 123 T C -0.740 173.948 174.700 -0.020 0.000 0.991 123 T CA -0.545 61.538 62.100 -0.029 0.000 0.964 123 T CB 1.484 70.338 68.868 -0.023 0.000 0.954 123 T HN 0.154 nan 8.240 nan 0.000 0.438 124 L N 2.815 124.051 121.223 0.022 0.000 2.343 124 L HA 0.792 5.145 4.340 0.021 0.000 0.275 124 L C -0.115 176.726 176.870 -0.049 0.000 1.056 124 L CA -0.968 53.891 54.840 0.032 0.000 0.804 124 L CB 1.576 43.727 42.059 0.153 0.000 1.203 124 L HN 0.333 nan 8.230 nan 0.000 0.440 125 V N 1.597 121.362 119.914 -0.249 0.000 2.680 125 V HA 0.978 5.110 4.120 0.021 0.000 0.309 125 V C -0.104 175.411 176.094 -0.965 0.000 1.052 125 V CA 0.150 62.133 62.300 -0.528 0.000 0.908 125 V CB 1.689 33.333 31.823 -0.298 0.000 1.001 125 V HN 0.852 nan 8.190 nan 0.000 0.431 126 G N 4.028 111.828 108.800 -1.668 0.000 2.706 126 G HA2 0.684 4.656 3.960 0.021 0.000 0.307 126 G HA3 0.684 4.656 3.960 0.021 0.000 0.307 126 G C -1.563 172.650 174.900 -1.145 0.000 1.307 126 G CA -0.197 43.980 45.100 -1.540 0.000 0.790 126 G HN 1.393 nan 8.290 nan 0.000 0.503 127 H N -2.376 116.368 119.070 -0.543 0.000 2.895 127 H HA 0.885 5.454 4.556 0.021 0.000 0.373 127 H C -0.564 174.940 175.328 0.293 0.000 1.174 127 H CA -0.760 55.232 56.048 -0.093 0.000 1.144 127 H CB 2.075 31.805 29.762 -0.052 0.000 1.793 127 H HN 1.113 nan 8.280 nan 0.000 0.551 128 A N 1.429 124.523 122.820 0.458 0.000 2.540 128 A HA 0.597 4.930 4.320 0.021 0.000 0.297 128 A C -1.126 176.644 177.584 0.309 0.000 1.056 128 A CA -0.744 51.499 52.037 0.343 0.000 0.700 128 A CB 1.629 20.894 19.000 0.443 0.000 1.280 128 A HN 0.748 nan 8.150 nan 0.000 0.398 129 T N 1.878 116.498 114.554 0.111 0.000 2.823 129 T HA 0.684 5.047 4.350 0.021 0.000 0.279 129 T C -0.997 173.699 174.700 -0.006 0.000 0.998 129 T CA 0.142 62.341 62.100 0.164 0.000 0.994 129 T CB 0.265 69.229 68.868 0.160 0.000 0.960 129 T HN 0.349 nan 8.240 nan 0.000 0.448 130 F N 1.722 121.830 119.950 0.264 0.000 2.508 130 F HA 0.573 5.112 4.527 0.020 0.000 0.325 130 F C 0.934 176.990 175.800 0.427 0.000 1.090 130 F CA -0.980 57.195 58.000 0.292 0.000 0.945 130 F CB 2.047 41.214 39.000 0.279 0.000 1.156 130 F HN 0.484 nan 8.300 nan 0.000 0.463 131 T N -0.361 114.522 114.554 0.548 0.000 2.888 131 T HA 0.467 4.830 4.350 0.021 0.000 0.284 131 T C -0.436 174.352 174.700 0.146 0.000 1.017 131 T CA -1.012 61.338 62.100 0.417 0.000 1.022 131 T CB 1.980 70.980 68.868 0.221 0.000 1.013 131 T HN 0.625 nan 8.240 nan 0.000 0.465 132 K N 0.000 120.193 120.400 -0.345 0.000 2.780 132 K HA 0.000 4.333 4.320 0.021 0.000 0.191 132 K CA 0.000 55.689 56.287 -0.997 0.000 0.838 132 K CB 0.000 31.767 32.500 -1.222 0.000 1.064 132 K HN 0.000 nan 8.250 nan 0.000 0.543