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 2p7l_1_D DATA FIRST_RESID 1 DATA SEQUENCE MISGLSHITL IVKDLNKTTA FLQNIFNAEE IYSSXXXXXX XSKEKFFLIA DATA SEQUENCE GLWICIMEGD SLQERTYNHI AFQIQSEEVD EYTERIKALG VEMKPERPRV DATA SEQUENCE QGEGRSIYFY DFDNHLFELH AGTLEERLKR Y 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.295 176.300 -0.009 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 2 I N 2.971 123.533 120.570 -0.014 0.000 2.668 2 I HA 0.083 4.248 4.170 -0.007 0.000 0.285 2 I C 0.878 176.989 176.117 -0.010 0.000 1.168 2 I CA 0.676 61.967 61.300 -0.016 0.000 1.424 2 I CB 0.460 38.445 38.000 -0.025 0.000 1.377 2 I HN 0.831 nan 8.210 nan 0.000 0.560 3 S N 4.141 119.838 115.700 -0.005 0.000 2.470 3 S HA 0.283 4.748 4.470 -0.007 0.000 0.225 3 S C 0.909 175.511 174.600 0.003 0.000 1.006 3 S CA 0.544 58.746 58.200 0.002 0.000 0.934 3 S CB 0.445 63.651 63.200 0.010 0.000 0.778 3 S HN 0.993 nan 8.310 nan 0.000 0.517 4 G N 0.552 109.350 108.800 -0.003 0.000 2.345 4 G HA2 0.315 4.270 3.960 -0.007 0.000 0.285 4 G HA3 0.315 4.270 3.960 -0.007 0.000 0.285 4 G C -2.097 172.795 174.900 -0.013 0.000 1.297 4 G CA -1.023 44.075 45.100 -0.003 0.000 0.875 4 G HN 0.170 nan 8.290 nan 0.000 0.506 5 L N 1.074 122.290 121.223 -0.011 0.000 2.305 5 L HA 0.715 5.050 4.340 -0.007 0.000 0.281 5 L C 1.582 178.453 176.870 0.002 0.000 1.085 5 L CA 0.968 55.787 54.840 -0.034 0.000 0.813 5 L CB 1.576 43.612 42.059 -0.038 0.000 1.157 5 L HN 0.764 nan 8.230 nan 0.000 0.436 6 S N 3.769 119.443 115.700 -0.044 0.000 2.355 6 S HA 0.144 4.610 4.470 -0.007 0.000 0.216 6 S C 0.178 174.816 174.600 0.062 0.000 1.037 6 S CA 0.758 58.991 58.200 0.056 0.000 0.955 6 S CB -0.132 63.089 63.200 0.036 0.000 0.877 6 S HN 0.902 nan 8.310 nan 0.000 0.488 7 H N -1.383 117.513 119.070 -0.291 0.000 2.935 7 H HA 0.366 4.919 4.556 -0.006 0.000 0.297 7 H C -1.801 173.314 175.328 -0.354 0.000 1.423 7 H CA -0.966 54.810 56.048 -0.454 0.000 1.161 7 H CB -0.084 28.895 29.762 -1.305 0.000 1.841 7 H HN 0.160 nan 8.280 nan 0.000 0.506 8 I N 1.974 122.414 120.570 -0.216 0.000 2.404 8 I HA 0.308 4.474 4.170 -0.007 0.000 0.293 8 I C 0.053 176.123 176.117 -0.078 0.000 0.992 8 I CA -0.320 60.880 61.300 -0.167 0.000 1.149 8 I CB 1.605 39.567 38.000 -0.063 0.000 1.315 8 I HN 0.584 nan 8.210 nan 0.000 0.446 9 T N 7.353 121.862 114.554 -0.074 0.000 2.786 9 T HA 0.657 5.002 4.350 -0.007 0.000 0.283 9 T C -0.068 174.634 174.700 0.003 0.000 0.992 9 T CA -0.415 61.689 62.100 0.006 0.000 0.954 9 T CB 1.240 70.122 68.868 0.023 0.000 0.934 9 T HN 0.260 nan 8.240 nan 0.000 0.440 10 L N 3.965 125.206 121.223 0.030 0.000 2.346 10 L HA 0.628 4.963 4.340 -0.007 0.000 0.274 10 L C -0.511 176.420 176.870 0.101 0.000 1.007 10 L CA -1.303 53.523 54.840 -0.024 0.000 0.818 10 L CB 1.623 43.582 42.059 -0.166 0.000 1.284 10 L HN 0.378 nan 8.230 nan 0.000 0.424 11 I N 3.807 124.492 120.570 0.191 0.000 2.336 11 I HA 0.492 4.658 4.170 -0.007 0.000 0.292 11 I C -0.015 176.266 176.117 0.275 0.000 0.991 11 I CA -0.605 60.818 61.300 0.205 0.000 1.227 11 I CB 1.600 39.699 38.000 0.164 0.000 1.366 11 I HN 0.299 nan 8.210 nan 0.000 0.466 12 V N 3.054 123.095 119.914 0.212 0.000 2.925 12 V HA 0.517 4.633 4.120 -0.007 0.000 0.311 12 V C 0.696 176.879 176.094 0.149 0.000 1.104 12 V CA -0.963 61.463 62.300 0.209 0.000 0.954 12 V CB 2.267 34.226 31.823 0.227 0.000 1.022 12 V HN 0.660 nan 8.190 nan 0.000 0.427 13 K N 0.353 120.830 120.400 0.128 0.000 2.211 13 K HA 0.019 4.335 4.320 -0.007 0.000 0.203 13 K C 0.213 176.862 176.600 0.081 0.000 1.050 13 K CA 1.639 57.979 56.287 0.089 0.000 0.945 13 K CB 0.153 32.695 32.500 0.070 0.000 0.732 13 K HN 0.869 nan 8.250 nan 0.000 0.451 14 D N -0.300 120.159 120.400 0.100 0.000 2.479 14 D HA 0.098 4.734 4.640 -0.007 0.000 0.246 14 D C 0.670 177.042 176.300 0.120 0.000 1.336 14 D CA -0.183 53.866 54.000 0.082 0.000 0.967 14 D CB 1.003 41.824 40.800 0.035 0.000 1.275 14 D HN -0.122 nan 8.370 nan 0.000 0.577 15 L N 2.907 124.203 121.223 0.123 0.000 2.042 15 L HA -0.162 4.174 4.340 -0.007 0.000 0.210 15 L C 1.968 178.941 176.870 0.172 0.000 1.076 15 L CA 1.162 56.098 54.840 0.160 0.000 0.749 15 L CB -0.238 41.903 42.059 0.136 0.000 0.893 15 L HN 0.418 nan 8.230 nan 0.000 0.432 16 N N -0.428 118.345 118.700 0.123 0.000 2.188 16 N HA -0.168 4.568 4.740 -0.007 0.000 0.184 16 N C 1.762 177.353 175.510 0.135 0.000 1.018 16 N CA 0.859 53.980 53.050 0.120 0.000 0.858 16 N CB 0.042 38.572 38.487 0.071 0.000 0.989 16 N HN 0.333 nan 8.380 nan 0.000 0.426 17 K N 0.342 120.805 120.400 0.104 0.000 2.025 17 K HA -0.025 4.290 4.320 -0.007 0.000 0.207 17 K C 2.011 178.809 176.600 0.332 0.000 1.049 17 K CA 1.204 57.552 56.287 0.103 0.000 0.933 17 K CB -0.186 32.229 32.500 -0.141 0.000 0.714 17 K HN 0.114 nan 8.250 nan 0.000 0.438 18 T N 0.914 115.664 114.554 0.328 0.000 2.788 18 T HA -0.125 4.221 4.350 -0.007 0.000 0.268 18 T C 1.891 176.766 174.700 0.291 0.000 1.044 18 T CA 1.658 63.968 62.100 0.350 0.000 1.139 18 T CB -0.302 68.721 68.868 0.257 0.000 0.867 18 T HN 0.270 nan 8.240 nan 0.000 0.454 19 T N 1.937 116.640 114.554 0.248 0.000 2.652 19 T HA -0.078 4.267 4.350 -0.007 0.000 0.267 19 T C 2.386 177.185 174.700 0.165 0.000 1.039 19 T CA 1.306 63.536 62.100 0.216 0.000 1.153 19 T CB -0.572 68.499 68.868 0.339 0.000 0.863 19 T HN 0.445 nan 8.240 nan 0.000 0.428 20 A N 0.959 123.908 122.820 0.215 0.000 1.902 20 A HA -0.043 4.272 4.320 -0.007 0.000 0.217 20 A C 2.014 179.729 177.584 0.219 0.000 1.181 20 A CA 1.521 53.672 52.037 0.190 0.000 0.623 20 A CB -1.001 18.110 19.000 0.184 0.000 0.818 20 A HN 0.506 nan 8.150 nan 0.000 0.443 21 F N 0.816 120.864 119.950 0.162 0.000 2.043 21 F HA -0.207 4.315 4.527 -0.008 0.000 0.297 21 F C 1.895 177.745 175.800 0.083 0.000 1.121 21 F CA 2.086 60.173 58.000 0.145 0.000 1.199 21 F CB -0.431 38.671 39.000 0.170 0.000 0.968 21 F HN 0.146 nan 8.300 nan 0.000 0.478 22 L N -0.167 121.077 121.223 0.034 0.000 2.131 22 L HA -0.236 4.100 4.340 -0.007 0.000 0.210 22 L C 2.469 179.272 176.870 -0.112 0.000 1.092 22 L CA 1.470 56.196 54.840 -0.190 0.000 0.759 22 L CB -0.804 40.940 42.059 -0.524 0.000 0.903 22 L HN 0.326 nan 8.230 nan 0.000 0.435 23 Q N -0.530 119.227 119.800 -0.073 0.000 2.062 23 Q HA -0.110 4.226 4.340 -0.007 0.000 0.196 23 Q C 2.050 178.028 176.000 -0.036 0.000 0.967 23 Q CA 1.099 56.892 55.803 -0.016 0.000 0.832 23 Q CB -0.054 28.712 28.738 0.047 0.000 0.899 23 Q HN 0.438 nan 8.270 nan 0.000 0.442 24 N N 0.571 119.241 118.700 -0.049 0.000 2.166 24 N HA -0.111 4.625 4.740 -0.007 0.000 0.186 24 N C 1.679 177.081 175.510 -0.180 0.000 1.019 24 N CA 1.244 54.242 53.050 -0.086 0.000 0.856 24 N CB 0.027 38.483 38.487 -0.052 0.000 0.993 24 N HN 0.268 nan 8.380 nan 0.000 0.426 25 I N -1.455 118.939 120.570 -0.294 0.000 2.729 25 I HA -0.007 4.159 4.170 -0.007 0.000 0.256 25 I C 0.607 176.441 176.117 -0.473 0.000 1.115 25 I CA 0.520 61.525 61.300 -0.492 0.000 1.446 25 I CB -0.014 37.426 38.000 -0.933 0.000 1.176 25 I HN -0.108 nan 8.210 nan 0.000 0.446 26 F N 0.982 120.736 119.950 -0.327 0.000 2.693 26 F HA 0.248 4.770 4.527 -0.008 0.000 0.303 26 F C 0.577 176.265 175.800 -0.186 0.000 1.097 26 F CA -0.351 57.470 58.000 -0.298 0.000 1.330 26 F CB -0.628 38.074 39.000 -0.496 0.000 1.067 26 F HN 0.030 nan 8.300 nan 0.000 0.565 27 N N 0.436 119.146 118.700 0.016 0.000 2.721 27 N HA -0.196 4.539 4.740 -0.007 0.000 0.249 27 N C 0.257 175.794 175.510 0.046 0.000 1.072 27 N CA 0.714 53.776 53.050 0.020 0.000 0.710 27 N CB -1.208 37.291 38.487 0.020 0.000 0.993 27 N HN 0.340 nan 8.380 nan 0.000 0.547 28 A N 0.948 123.787 122.820 0.031 0.000 2.498 28 A HA 0.256 4.571 4.320 -0.007 0.000 0.239 28 A C 0.777 178.482 177.584 0.201 0.000 1.068 28 A CA 0.013 52.090 52.037 0.066 0.000 0.766 28 A CB 0.254 19.179 19.000 -0.126 0.000 1.003 28 A HN 0.360 nan 8.150 nan 0.000 0.497 29 E N 2.276 122.635 120.200 0.265 0.000 2.102 29 E HA 0.368 4.713 4.350 -0.007 0.000 0.263 29 E C -0.421 176.344 176.600 0.275 0.000 0.894 29 E CA -0.582 55.961 56.400 0.239 0.000 0.746 29 E CB 0.989 30.769 29.700 0.132 0.000 1.129 29 E HN 0.676 nan 8.360 nan 0.000 0.416 30 E N 4.156 124.507 120.200 0.253 0.000 2.480 30 E HA -0.033 4.313 4.350 -0.007 0.000 0.258 30 E C 0.526 177.076 176.600 -0.084 0.000 0.984 30 E CA 0.147 56.456 56.400 -0.150 0.000 0.930 30 E CB 0.513 30.088 29.700 -0.208 0.000 0.936 30 E HN 0.821 nan 8.360 nan 0.000 0.466 31 I N 2.140 122.657 120.570 -0.088 0.000 4.288 31 I HA 0.306 4.471 4.170 -0.007 0.000 0.331 31 I C -0.306 175.827 176.117 0.027 0.000 1.322 31 I CA -0.503 60.792 61.300 -0.007 0.000 1.149 31 I CB 0.428 38.443 38.000 0.025 0.000 1.112 31 I HN 0.374 nan 8.210 nan 0.000 0.403 32 Y N 0.931 121.105 120.300 -0.211 0.000 2.625 32 Y HA 0.720 5.266 4.550 -0.007 0.000 0.338 32 Y C -1.252 174.423 175.900 -0.375 0.000 1.123 32 Y CA -1.237 56.666 58.100 -0.329 0.000 1.046 32 Y CB 2.173 40.278 38.460 -0.592 0.000 1.299 32 Y HN -0.013 nan 8.280 nan 0.000 0.464 33 S N 2.447 117.267 115.700 -1.465 0.000 2.586 33 S HA 0.453 4.919 4.470 -0.007 0.000 0.296 33 S C -1.181 172.773 174.600 -1.076 0.000 1.120 33 S CA -0.244 57.355 58.200 -1.002 0.000 0.927 33 S CB 0.080 62.987 63.200 -0.488 0.000 1.114 33 S HN 1.163 nan 8.310 nan 0.000 0.453 43 K N 1.437 121.872 120.400 0.059 0.000 3.002 43 K HA 0.605 4.921 4.320 -0.007 0.000 0.357 43 K C -1.024 175.622 176.600 0.077 0.000 1.293 43 K CA 0.158 56.472 56.287 0.045 0.000 1.032 43 K CB -1.112 31.408 32.500 0.033 0.000 1.294 43 K HN 2.088 nan 8.250 nan 0.000 0.432 44 E N 0.753 120.993 120.200 0.067 0.000 2.446 44 E HA 0.848 5.193 4.350 -0.007 0.000 0.276 44 E C -0.810 175.817 176.600 0.044 0.000 0.969 44 E CA -1.087 55.393 56.400 0.132 0.000 0.800 44 E CB 2.235 32.081 29.700 0.244 0.000 1.341 44 E HN 0.474 nan 8.360 nan 0.000 0.460 45 K N 0.724 121.221 120.400 0.161 0.000 2.508 45 K HA 0.469 4.784 4.320 -0.007 0.000 0.260 45 K C -1.407 175.425 176.600 0.386 0.000 0.949 45 K CA -0.685 55.614 56.287 0.021 0.000 0.834 45 K CB 2.103 34.540 32.500 -0.105 0.000 1.365 45 K HN 0.399 nan 8.250 nan 0.000 0.437 46 F N 1.654 121.615 119.950 0.019 0.000 2.495 46 F HA 0.540 5.063 4.527 -0.006 0.000 0.327 46 F C -0.331 175.367 175.800 -0.171 0.000 1.103 46 F CA -1.088 57.007 58.000 0.157 0.000 0.949 46 F CB 1.257 40.382 39.000 0.209 0.000 1.142 46 F HN 0.285 nan 8.300 nan 0.000 0.457 47 F N 2.268 122.472 119.950 0.423 0.000 2.588 47 F HA 0.573 5.096 4.527 -0.008 0.000 0.314 47 F C -0.727 175.203 175.800 0.216 0.000 1.069 47 F CA -0.886 57.261 58.000 0.245 0.000 0.931 47 F CB 2.096 41.194 39.000 0.164 0.000 1.260 47 F HN 0.113 nan 8.300 nan 0.000 0.465 48 L N 3.943 125.376 121.223 0.351 0.000 2.325 48 L HA 0.605 4.940 4.340 -0.007 0.000 0.281 48 L C -1.012 175.967 176.870 0.181 0.000 1.004 48 L CA -0.465 54.511 54.840 0.228 0.000 0.823 48 L CB 1.665 43.809 42.059 0.142 0.000 1.236 48 L HN 0.498 nan 8.230 nan 0.000 0.415 49 I N 3.531 124.191 120.570 0.149 0.000 2.468 49 I HA 0.343 4.508 4.170 -0.007 0.000 0.285 49 I C 0.586 176.773 176.117 0.116 0.000 1.039 49 I CA -0.641 60.704 61.300 0.075 0.000 1.074 49 I CB 1.929 39.894 38.000 -0.060 0.000 1.228 49 I HN 0.810 nan 8.210 nan 0.000 0.436 50 A N 4.611 127.491 122.820 0.099 0.000 2.640 50 A HA -0.117 4.199 4.320 -0.007 0.000 0.300 50 A C 1.478 179.133 177.584 0.120 0.000 1.499 50 A CA 1.055 53.159 52.037 0.113 0.000 0.759 50 A CB -1.844 17.246 19.000 0.150 0.000 1.048 50 A HN 1.920 nan 8.150 nan 0.000 0.450 51 G N -2.896 105.969 108.800 0.108 0.000 2.196 51 G HA2 -0.076 3.880 3.960 -0.007 0.000 0.268 51 G HA3 -0.076 3.880 3.960 -0.007 0.000 0.268 51 G C 0.184 175.166 174.900 0.137 0.000 0.975 51 G CA 1.008 46.171 45.100 0.104 0.000 0.648 51 G HN 2.185 nan 8.290 nan 0.000 0.538 52 L N 0.617 121.944 121.223 0.173 0.000 2.264 52 L HA 0.714 5.049 4.340 -0.007 0.000 0.289 52 L C 0.198 177.241 176.870 0.287 0.000 1.044 52 L CA -1.997 52.970 54.840 0.212 0.000 0.807 52 L CB 0.408 42.599 42.059 0.220 0.000 1.192 52 L HN 0.220 nan 8.230 nan 0.000 0.425 53 W N 8.052 129.395 121.300 0.073 0.000 2.469 53 W HA 0.312 4.969 4.660 -0.006 0.000 0.321 53 W C -1.134 175.437 176.519 0.086 0.000 1.415 53 W CA -0.843 56.531 57.345 0.050 0.000 1.308 53 W CB 0.037 29.481 29.460 -0.026 0.000 1.368 53 W HN 0.283 nan 8.180 nan 0.000 0.546 54 I N 8.346 129.198 120.570 0.471 0.000 2.406 54 I HA 0.145 4.310 4.170 -0.007 0.000 0.290 54 I C -0.177 176.152 176.117 0.355 0.000 0.999 54 I CA -1.108 60.358 61.300 0.276 0.000 1.124 54 I CB 0.667 38.827 38.000 0.267 0.000 1.289 54 I HN 0.437 nan 8.210 nan 0.000 0.441 55 C N 8.942 128.329 119.300 0.145 0.000 2.301 55 C HA 0.717 5.173 4.460 -0.007 0.000 0.323 55 C C 0.073 175.235 174.990 0.287 0.000 1.265 55 C CA -0.558 58.623 59.018 0.271 0.000 1.503 55 C CB -0.656 27.078 27.740 -0.011 0.000 2.195 55 C HN 0.674 nan 8.230 nan 0.000 0.477 56 I N 4.535 125.341 120.570 0.394 0.000 2.460 56 I HA 0.735 4.901 4.170 -0.007 0.000 0.298 56 I C -0.568 175.713 176.117 0.273 0.000 0.989 56 I CA -0.817 60.665 61.300 0.303 0.000 1.173 56 I CB 1.571 39.776 38.000 0.341 0.000 1.338 56 I HN 0.577 nan 8.210 nan 0.000 0.456 57 M N 3.922 123.648 119.600 0.209 0.000 2.591 57 M HA 0.399 4.875 4.480 -0.007 0.000 0.306 57 M C -0.522 175.869 176.300 0.151 0.000 1.190 57 M CA -0.542 54.864 55.300 0.177 0.000 0.889 57 M CB 2.579 35.273 32.600 0.157 0.000 1.728 57 M HN 0.672 nan 8.290 nan 0.000 0.458 58 E N 0.769 121.044 120.200 0.125 0.000 2.338 58 E HA 0.577 4.922 4.350 -0.007 0.000 0.272 58 E C -0.336 176.320 176.600 0.094 0.000 1.029 58 E CA 0.027 56.491 56.400 0.106 0.000 0.872 58 E CB 0.902 30.652 29.700 0.083 0.000 1.015 58 E HN 0.802 nan 8.360 nan 0.000 0.417 59 G N 3.314 112.168 108.800 0.089 0.000 2.317 59 G HA2 0.014 3.970 3.960 -0.007 0.000 0.293 59 G HA3 0.014 3.970 3.960 -0.007 0.000 0.293 59 G C -1.485 173.456 174.900 0.069 0.000 1.287 59 G CA -0.862 44.283 45.100 0.074 0.000 0.850 59 G HN 0.544 nan 8.290 nan 0.000 0.515 60 D N 0.878 121.310 120.400 0.053 0.000 2.350 60 D HA 0.456 5.092 4.640 -0.007 0.000 0.249 60 D C 0.793 177.114 176.300 0.035 0.000 1.119 60 D CA 0.337 54.361 54.000 0.039 0.000 0.886 60 D CB 1.481 42.295 40.800 0.024 0.000 1.195 60 D HN 0.258 nan 8.370 nan 0.000 0.437 61 S N 0.825 116.538 115.700 0.021 0.000 2.589 61 S HA 0.139 4.605 4.470 -0.007 0.000 0.265 61 S C 0.725 175.288 174.600 -0.062 0.000 1.342 61 S CA -0.629 57.562 58.200 -0.015 0.000 1.005 61 S CB 0.485 63.681 63.200 -0.008 0.000 0.909 61 S HN 0.249 nan 8.310 nan 0.000 0.555 62 L N 1.941 123.073 121.223 -0.151 0.000 2.456 62 L HA 0.076 4.412 4.340 -0.007 0.000 0.272 62 L C 1.623 178.443 176.870 -0.083 0.000 1.189 62 L CA -0.091 54.669 54.840 -0.133 0.000 0.846 62 L CB 0.326 42.259 42.059 -0.210 0.000 1.111 62 L HN 0.687 nan 8.230 nan 0.000 0.475 63 Q N 1.117 120.884 119.800 -0.054 0.000 2.123 63 Q HA -0.016 4.320 4.340 -0.007 0.000 0.199 63 Q C -0.147 175.827 176.000 -0.044 0.000 0.966 63 Q CA 1.371 57.150 55.803 -0.040 0.000 0.845 63 Q CB 0.453 29.175 28.738 -0.026 0.000 0.907 63 Q HN 0.483 nan 8.270 nan 0.000 0.439 64 E N -0.618 119.556 120.200 -0.044 0.000 2.410 64 E HA 0.389 4.735 4.350 -0.007 0.000 0.269 64 E C -0.984 175.597 176.600 -0.033 0.000 0.937 64 E CA -0.697 55.679 56.400 -0.039 0.000 0.793 64 E CB 1.298 30.983 29.700 -0.024 0.000 1.314 64 E HN 0.085 nan 8.360 nan 0.000 0.447 65 R N 0.280 120.768 120.500 -0.019 0.000 2.368 65 R HA 0.559 4.894 4.340 -0.007 0.000 0.302 65 R C 0.168 176.515 176.300 0.078 0.000 1.002 65 R CA -0.278 55.850 56.100 0.047 0.000 0.929 65 R CB 1.177 31.498 30.300 0.034 0.000 1.073 65 R HN 0.630 nan 8.270 nan 0.000 0.464 66 T N -1.895 112.721 114.554 0.103 0.000 2.864 66 T HA 0.153 4.498 4.350 -0.007 0.000 0.289 66 T C -0.026 174.772 174.700 0.163 0.000 1.082 66 T CA -0.677 61.488 62.100 0.108 0.000 1.009 66 T CB 0.864 69.771 68.868 0.064 0.000 1.234 66 T HN 0.545 nan 8.240 nan 0.000 0.526 67 Y N 0.981 121.293 120.300 0.019 0.000 2.529 67 Y HA 0.304 4.848 4.550 -0.011 0.000 0.290 67 Y C 0.816 176.819 175.900 0.172 0.000 1.177 67 Y CA -0.850 57.275 58.100 0.041 0.000 1.305 67 Y CB -0.469 37.998 38.460 0.011 0.000 1.047 67 Y HN 0.546 nan 8.280 nan 0.000 0.522 68 N N 2.786 121.511 118.700 0.042 0.000 2.447 68 N HA -0.002 4.734 4.740 -0.007 0.000 0.263 68 N C -0.445 175.013 175.510 -0.086 0.000 1.226 68 N CA 0.897 53.906 53.050 -0.068 0.000 0.906 68 N CB 0.139 38.595 38.487 -0.051 0.000 1.060 68 N HN 0.509 nan 8.380 nan 0.000 0.468 69 H N -0.329 118.551 119.070 -0.316 0.000 2.932 69 H HA 0.392 4.943 4.556 -0.007 0.000 0.307 69 H C -1.368 173.771 175.328 -0.314 0.000 1.391 69 H CA -0.777 55.063 56.048 -0.346 0.000 1.130 69 H CB 0.838 30.361 29.762 -0.399 0.000 1.836 69 H HN 0.106 nan 8.280 nan 0.000 0.522 70 I N 1.126 121.558 120.570 -0.230 0.000 2.441 70 I HA 0.568 4.734 4.170 -0.007 0.000 0.295 70 I C 0.184 176.213 176.117 -0.147 0.000 0.994 70 I CA -0.617 60.519 61.300 -0.273 0.000 1.144 70 I CB 1.110 38.967 38.000 -0.239 0.000 1.314 70 I HN 0.768 nan 8.210 nan 0.000 0.445 71 A N 6.494 129.151 122.820 -0.272 0.000 2.318 71 A HA 0.802 5.117 4.320 -0.007 0.000 0.317 71 A C -1.182 176.242 177.584 -0.267 0.000 1.159 71 A CA -0.371 51.588 52.037 -0.131 0.000 0.799 71 A CB 0.673 19.633 19.000 -0.067 0.000 1.194 71 A HN 0.470 nan 8.150 nan 0.000 0.479 72 F N 0.612 120.626 119.950 0.106 0.000 2.458 72 F HA 0.490 5.014 4.527 -0.005 0.000 0.330 72 F C 0.740 176.563 175.800 0.039 0.000 1.082 72 F CA -0.178 57.874 58.000 0.086 0.000 0.995 72 F CB 1.879 40.966 39.000 0.146 0.000 1.170 72 F HN 0.649 nan 8.300 nan 0.000 0.478 73 Q N 4.373 124.298 119.800 0.208 0.000 2.257 73 Q HA 0.646 4.981 4.340 -0.007 0.000 0.255 73 Q C -0.908 175.110 176.000 0.030 0.000 0.920 73 Q CA -0.486 55.377 55.803 0.101 0.000 0.927 73 Q CB 1.250 30.040 28.738 0.086 0.000 1.229 73 Q HN 0.728 nan 8.270 nan 0.000 0.433 74 I N -0.910 119.632 120.570 -0.046 0.000 3.457 74 I HA 0.519 4.684 4.170 -0.007 0.000 0.307 74 I C -0.887 175.198 176.117 -0.054 0.000 1.138 74 I CA -1.335 59.915 61.300 -0.084 0.000 0.974 74 I CB 1.942 39.798 38.000 -0.240 0.000 1.324 74 I HN 0.410 nan 8.210 nan 0.000 0.485 75 Q N 0.811 120.602 119.800 -0.015 0.000 2.205 75 Q HA 0.405 4.741 4.340 -0.007 0.000 0.249 75 Q C 0.783 176.771 176.000 -0.021 0.000 0.948 75 Q CA -0.556 55.239 55.803 -0.015 0.000 0.895 75 Q CB 1.852 30.597 28.738 0.012 0.000 1.249 75 Q HN 0.802 nan 8.270 nan 0.000 0.458 76 S N 1.363 117.043 115.700 -0.034 0.000 2.370 76 S HA -0.193 4.273 4.470 -0.007 0.000 0.226 76 S C 1.172 175.767 174.600 -0.008 0.000 1.033 76 S CA 1.764 59.944 58.200 -0.033 0.000 1.011 76 S CB 0.052 63.233 63.200 -0.031 0.000 0.852 76 S HN 0.534 nan 8.310 nan 0.000 0.457 77 E N 1.245 121.445 120.200 0.001 0.000 2.472 77 E HA -0.059 4.286 4.350 -0.007 0.000 0.200 77 E C 1.428 178.039 176.600 0.019 0.000 1.046 77 E CA 0.620 57.023 56.400 0.005 0.000 0.871 77 E CB -0.178 29.523 29.700 0.001 0.000 0.806 77 E HN 0.612 nan 8.360 nan 0.000 0.533 78 E N -0.138 120.093 120.200 0.052 0.000 2.476 78 E HA 0.042 4.387 4.350 -0.007 0.000 0.199 78 E C 1.447 178.150 176.600 0.172 0.000 1.021 78 E CA 0.008 56.483 56.400 0.125 0.000 0.907 78 E CB 0.465 30.319 29.700 0.257 0.000 0.974 78 E HN 0.063 nan 8.360 nan 0.000 0.489 79 V N 2.030 121.992 119.914 0.080 0.000 2.392 79 V HA -0.273 3.842 4.120 -0.007 0.000 0.249 79 V C 1.571 177.696 176.094 0.053 0.000 1.059 79 V CA 2.042 64.377 62.300 0.059 0.000 1.051 79 V CB -0.379 31.450 31.823 0.011 0.000 0.658 79 V HN 0.205 nan 8.190 nan 0.000 0.455 80 D N 0.209 120.623 120.400 0.024 0.000 2.084 80 D HA -0.172 4.463 4.640 -0.007 0.000 0.196 80 D C 2.216 178.499 176.300 -0.028 0.000 0.985 80 D CA 1.654 55.653 54.000 -0.001 0.000 0.826 80 D CB -0.391 40.402 40.800 -0.012 0.000 0.978 80 D HN 0.780 nan 8.370 nan 0.000 0.456 81 E N -0.124 120.040 120.200 -0.060 0.000 2.051 81 E HA -0.240 4.106 4.350 -0.007 0.000 0.192 81 E C 2.002 178.480 176.600 -0.203 0.000 0.991 81 E CA 0.990 57.300 56.400 -0.151 0.000 0.799 81 E CB -0.792 28.773 29.700 -0.225 0.000 0.748 81 E HN 0.365 nan 8.360 nan 0.000 0.449 82 Y N 1.762 121.983 120.300 -0.132 0.000 2.224 82 Y HA -0.159 4.388 4.550 -0.006 0.000 0.289 82 Y C 2.709 178.486 175.900 -0.205 0.000 1.146 82 Y CA 1.782 59.766 58.100 -0.193 0.000 1.182 82 Y CB -0.240 38.105 38.460 -0.193 0.000 0.983 82 Y HN 0.105 nan 8.280 nan 0.000 0.524 83 T N -0.360 114.200 114.554 0.009 0.000 2.788 83 T HA -0.166 4.179 4.350 -0.007 0.000 0.268 83 T C 1.638 176.298 174.700 -0.067 0.000 1.044 83 T CA 1.498 63.581 62.100 -0.030 0.000 1.139 83 T CB -0.115 68.753 68.868 -0.000 0.000 0.867 83 T HN 0.306 nan 8.240 nan 0.000 0.454 84 E N 1.068 121.221 120.200 -0.077 0.000 2.072 84 E HA 0.014 4.359 4.350 -0.007 0.000 0.190 84 E C 2.523 179.051 176.600 -0.120 0.000 0.982 84 E CA 0.613 56.961 56.400 -0.086 0.000 0.803 84 E CB -0.218 29.430 29.700 -0.086 0.000 0.755 84 E HN 0.414 nan 8.360 nan 0.000 0.453 85 R N 0.430 120.824 120.500 -0.175 0.000 2.083 85 R HA -0.091 4.244 4.340 -0.007 0.000 0.237 85 R C 2.522 178.697 176.300 -0.207 0.000 1.137 85 R CA 1.149 57.121 56.100 -0.213 0.000 0.951 85 R CB -0.474 29.640 30.300 -0.308 0.000 0.851 85 R HN 0.219 nan 8.270 nan 0.000 0.434 86 I N 0.600 121.017 120.570 -0.256 0.000 2.353 86 I HA -0.233 3.933 4.170 -0.007 0.000 0.248 86 I C 2.571 178.601 176.117 -0.146 0.000 1.119 86 I CA 1.042 62.150 61.300 -0.320 0.000 1.417 86 I CB -0.234 37.420 38.000 -0.577 0.000 1.078 86 I HN 0.120 nan 8.210 nan 0.000 0.421 87 K N 1.587 121.931 120.400 -0.094 0.000 2.209 87 K HA -0.117 4.199 4.320 -0.007 0.000 0.204 87 K C 1.851 178.448 176.600 -0.004 0.000 1.048 87 K CA 1.242 57.514 56.287 -0.024 0.000 0.940 87 K CB -0.020 32.469 32.500 -0.017 0.000 0.729 87 K HN 0.310 nan 8.250 nan 0.000 0.451 88 A N 0.507 123.310 122.820 -0.027 0.000 2.259 88 A HA 0.062 4.378 4.320 -0.007 0.000 0.208 88 A C 1.373 178.976 177.584 0.032 0.000 1.201 88 A CA 0.322 52.356 52.037 -0.006 0.000 0.824 88 A CB -0.001 18.981 19.000 -0.031 0.000 0.838 88 A HN 0.252 nan 8.150 nan 0.000 0.485 89 L N -1.735 119.522 121.223 0.056 0.000 2.693 89 L HA 0.181 4.516 4.340 -0.007 0.000 0.235 89 L C 1.696 178.688 176.870 0.202 0.000 1.127 89 L CA 1.123 56.052 54.840 0.148 0.000 0.914 89 L CB -0.643 41.522 42.059 0.177 0.000 1.193 89 L HN 0.584 nan 8.230 nan 0.000 0.502 90 G N 1.187 110.071 108.800 0.140 0.000 2.186 90 G HA2 -0.304 3.652 3.960 -0.007 0.000 0.266 90 G HA3 -0.304 3.652 3.960 -0.007 0.000 0.266 90 G C 0.577 175.593 174.900 0.193 0.000 0.982 90 G CA 0.676 45.866 45.100 0.150 0.000 0.670 90 G HN 0.325 nan 8.290 nan 0.000 0.533 91 V N -2.443 117.600 119.914 0.215 0.000 2.881 91 V HA 0.602 4.718 4.120 -0.007 0.000 0.303 91 V C 0.607 176.843 176.094 0.237 0.000 1.070 91 V CA -0.969 61.472 62.300 0.235 0.000 1.074 91 V CB 1.230 33.197 31.823 0.240 0.000 1.012 91 V HN 0.336 nan 8.190 nan 0.000 0.482 92 E N 3.281 123.640 120.200 0.265 0.000 2.366 92 E HA 0.326 4.672 4.350 -0.007 0.000 0.266 92 E C -0.353 176.486 176.600 0.399 0.000 1.015 92 E CA 0.140 56.707 56.400 0.278 0.000 0.906 92 E CB 0.894 30.722 29.700 0.214 0.000 0.979 92 E HN 0.762 nan 8.360 nan 0.000 0.443 93 M N 3.911 123.692 119.600 0.302 0.000 2.204 93 M HA 0.260 4.735 4.480 -0.007 0.000 0.293 93 M C -1.214 175.235 176.300 0.248 0.000 0.994 93 M CA -0.935 54.550 55.300 0.309 0.000 0.925 93 M CB 1.064 33.799 32.600 0.225 0.000 1.577 93 M HN 0.068 nan 8.290 nan 0.000 0.439 94 K N 5.729 126.288 120.400 0.266 0.000 2.412 94 K HA 0.333 4.648 4.320 -0.007 0.000 0.281 94 K C -2.358 174.352 176.600 0.184 0.000 1.027 94 K CA -1.167 55.244 56.287 0.206 0.000 0.989 94 K CB 0.151 32.762 32.500 0.184 0.000 0.935 94 K HN 0.523 nan 8.250 nan 0.000 0.475 95 P HA -0.013 nan 4.420 nan 0.000 0.268 95 P C -0.225 177.152 177.300 0.129 0.000 1.204 95 P CA -0.115 63.053 63.100 0.114 0.000 0.768 95 P CB 0.495 32.244 31.700 0.082 0.000 0.842 96 E N 4.117 124.391 120.200 0.122 0.000 2.614 96 E HA -0.074 4.272 4.350 -0.007 0.000 0.245 96 E C 0.466 177.133 176.600 0.111 0.000 1.039 96 E CA -0.247 56.231 56.400 0.130 0.000 0.948 96 E CB 0.302 30.059 29.700 0.094 0.000 0.937 96 E HN 0.310 nan 8.360 nan 0.000 0.498 97 R N 4.583 125.161 120.500 0.131 0.000 2.726 97 R HA 0.309 4.645 4.340 -0.007 0.000 0.272 97 R C -1.944 174.405 176.300 0.081 0.000 1.097 97 R CA -1.357 54.797 56.100 0.091 0.000 1.198 97 R CB -0.645 29.702 30.300 0.078 0.000 1.114 97 R HN 0.328 nan 8.270 nan 0.000 0.550 98 P HA -0.041 nan 4.420 nan 0.000 0.261 98 P C -0.602 176.734 177.300 0.059 0.000 1.183 98 P CA 0.265 63.395 63.100 0.049 0.000 0.761 98 P CB 0.550 32.271 31.700 0.035 0.000 0.785 99 R N 1.992 122.526 120.500 0.056 0.000 2.679 99 R HA 0.225 4.561 4.340 -0.007 0.000 0.268 99 R C -0.307 176.024 176.300 0.053 0.000 1.044 99 R CA -0.127 56.010 56.100 0.060 0.000 1.105 99 R CB 0.433 30.762 30.300 0.048 0.000 0.989 99 R HN 0.313 nan 8.270 nan 0.000 0.447 100 V N 3.605 123.555 119.914 0.061 0.000 2.581 100 V HA 0.144 4.259 4.120 -0.007 0.000 0.303 100 V C 0.121 176.244 176.094 0.048 0.000 1.041 100 V CA -0.783 61.548 62.300 0.051 0.000 0.907 100 V CB 1.594 33.450 31.823 0.056 0.000 0.994 100 V HN 0.738 nan 8.190 nan 0.000 0.442 101 Q N 2.074 121.896 119.800 0.037 0.000 2.286 101 Q HA 0.307 4.643 4.340 -0.007 0.000 0.290 101 Q C 1.228 177.250 176.000 0.037 0.000 1.049 101 Q CA 1.245 57.067 55.803 0.033 0.000 0.923 101 Q CB 0.296 29.049 28.738 0.025 0.000 1.183 101 Q HN 1.246 nan 8.270 nan 0.000 0.383 102 G N 3.446 112.269 108.800 0.038 0.000 2.267 102 G HA2 -0.297 3.658 3.960 -0.007 0.000 0.257 102 G HA3 -0.297 3.658 3.960 -0.007 0.000 0.257 102 G C -0.323 174.614 174.900 0.061 0.000 0.998 102 G CA 0.380 45.505 45.100 0.042 0.000 0.620 102 G HN 0.651 nan 8.290 nan 0.000 0.529 103 E N 1.132 121.377 120.200 0.075 0.000 2.109 103 E HA 0.512 4.857 4.350 -0.007 0.000 0.278 103 E C 1.158 177.837 176.600 0.132 0.000 0.954 103 E CA -0.188 56.284 56.400 0.119 0.000 0.779 103 E CB 1.155 30.925 29.700 0.116 0.000 1.093 103 E HN 0.411 nan 8.360 nan 0.000 0.401 104 G N 2.966 111.858 108.800 0.154 0.000 2.527 104 G HA2 0.001 3.957 3.960 -0.007 0.000 0.279 104 G HA3 0.001 3.957 3.960 -0.007 0.000 0.279 104 G C 0.076 175.006 174.900 0.050 0.000 1.374 104 G CA -0.428 44.687 45.100 0.025 0.000 1.053 104 G HN 0.416 nan 8.290 nan 0.000 0.539 105 R N -1.096 119.360 120.500 -0.074 0.000 2.500 105 R HA 0.553 4.888 4.340 -0.007 0.000 0.277 105 R C -0.744 175.552 176.300 -0.007 0.000 1.026 105 R CA -0.255 55.840 56.100 -0.008 0.000 1.058 105 R CB 1.482 31.769 30.300 -0.022 0.000 1.078 105 R HN 0.379 nan 8.270 nan 0.000 0.509 106 S N 1.357 117.088 115.700 0.052 0.000 2.541 106 S HA 0.522 4.987 4.470 -0.007 0.000 0.280 106 S C -0.622 173.864 174.600 -0.191 0.000 1.112 106 S CA -0.705 57.456 58.200 -0.065 0.000 0.925 106 S CB 1.562 64.676 63.200 -0.142 0.000 1.067 106 S HN 0.378 nan 8.310 nan 0.000 0.479 107 I N 2.783 123.208 120.570 -0.243 0.000 2.406 107 I HA 0.438 4.603 4.170 -0.007 0.000 0.290 107 I C -1.457 174.575 176.117 -0.143 0.000 0.999 107 I CA -0.665 60.594 61.300 -0.070 0.000 1.124 107 I CB 1.196 39.236 38.000 0.067 0.000 1.289 107 I HN 0.578 nan 8.210 nan 0.000 0.441 108 Y N 6.622 127.034 120.300 0.187 0.000 2.364 108 Y HA 0.667 5.212 4.550 -0.009 0.000 0.340 108 Y C -0.232 175.773 175.900 0.175 0.000 0.975 108 Y CA -0.833 57.301 58.100 0.056 0.000 1.089 108 Y CB 1.623 40.047 38.460 -0.061 0.000 1.192 108 Y HN 0.474 nan 8.280 nan 0.000 0.454 109 F N -0.381 119.613 119.950 0.074 0.000 2.713 109 F HA 0.745 5.268 4.527 -0.006 0.000 0.311 109 F C -2.216 173.592 175.800 0.014 0.000 1.141 109 F CA -1.987 56.061 58.000 0.080 0.000 0.939 109 F CB 1.192 40.300 39.000 0.179 0.000 1.325 109 F HN 0.257 nan 8.300 nan 0.000 0.453 110 Y N 0.774 121.298 120.300 0.375 0.000 2.567 110 Y HA 0.460 5.006 4.550 -0.008 0.000 0.333 110 Y C 0.141 176.182 175.900 0.236 0.000 1.106 110 Y CA -0.614 57.629 58.100 0.238 0.000 1.157 110 Y CB 1.071 39.601 38.460 0.116 0.000 1.277 110 Y HN 0.752 nan 8.280 nan 0.000 0.490 111 D N -0.366 120.159 120.400 0.210 0.000 2.481 111 D HA 0.125 4.760 4.640 -0.007 0.000 0.283 111 D C -0.064 175.955 176.300 -0.467 0.000 1.192 111 D CA -0.235 53.418 54.000 -0.578 0.000 1.100 111 D CB -0.052 40.456 40.800 -0.488 0.000 1.166 111 D HN 0.426 nan 8.370 nan 0.000 0.584 112 F N -1.044 118.838 119.950 -0.114 0.000 2.693 112 F HA 0.290 4.813 4.527 -0.007 0.000 0.303 112 F C 0.732 176.537 175.800 0.008 0.000 1.097 112 F CA -0.340 57.646 58.000 -0.024 0.000 1.330 112 F CB 0.310 39.289 39.000 -0.034 0.000 1.067 112 F HN -0.012 nan 8.300 nan 0.000 0.565 113 D N 0.063 120.546 120.400 0.138 0.000 2.720 113 D HA 0.059 4.695 4.640 -0.007 0.000 0.285 113 D C -0.157 176.061 176.300 -0.137 0.000 1.359 113 D CA 0.048 54.077 54.000 0.049 0.000 0.818 113 D CB 0.036 40.912 40.800 0.126 0.000 1.108 113 D HN 0.028 nan 8.370 nan 0.000 0.474 114 N N 1.025 119.697 118.700 -0.046 0.000 2.741 114 N HA -0.179 4.557 4.740 -0.007 0.000 0.250 114 N C -0.699 174.792 175.510 -0.033 0.000 1.115 114 N CA 0.779 53.801 53.050 -0.046 0.000 0.724 114 N CB -1.951 36.465 38.487 -0.118 0.000 1.090 114 N HN 0.554 nan 8.380 nan 0.000 0.558 115 H N -0.049 119.073 119.070 0.087 0.000 2.562 115 H HA 0.422 4.973 4.556 -0.008 0.000 0.314 115 H C 0.352 175.535 175.328 -0.241 0.000 1.079 115 H CA -0.702 55.260 56.048 -0.143 0.000 1.349 115 H CB 1.059 30.651 29.762 -0.283 0.000 1.432 115 H HN 0.097 nan 8.280 nan 0.000 0.479 116 L N 4.678 125.746 121.223 -0.258 0.000 2.276 116 L HA 0.355 4.690 4.340 -0.007 0.000 0.286 116 L C -1.502 175.012 176.870 -0.594 0.000 1.061 116 L CA 0.107 54.644 54.840 -0.504 0.000 0.807 116 L CB -0.290 41.513 42.059 -0.427 0.000 1.177 116 L HN 0.448 nan 8.230 nan 0.000 0.429 117 F N 3.301 122.976 119.950 -0.457 0.000 2.522 117 F HA 0.561 5.084 4.527 -0.006 0.000 0.324 117 F C 0.134 175.627 175.800 -0.511 0.000 1.077 117 F CA -0.536 57.201 58.000 -0.440 0.000 0.944 117 F CB 1.789 40.429 39.000 -0.601 0.000 1.175 117 F HN 0.472 nan 8.300 nan 0.000 0.468 118 E N 3.023 123.241 120.200 0.029 0.000 2.272 118 E HA 0.484 4.830 4.350 -0.007 0.000 0.269 118 E C -1.815 174.860 176.600 0.124 0.000 0.877 118 E CA -0.605 55.764 56.400 -0.052 0.000 0.755 118 E CB 1.697 31.359 29.700 -0.063 0.000 1.192 118 E HN 0.593 nan 8.360 nan 0.000 0.422 119 L N 4.495 125.768 121.223 0.084 0.000 2.294 119 L HA 0.361 4.696 4.340 -0.007 0.000 0.283 119 L C -0.688 176.186 176.870 0.006 0.000 1.015 119 L CA -0.748 54.135 54.840 0.072 0.000 0.831 119 L CB 1.037 43.072 42.059 -0.039 0.000 1.217 119 L HN 0.553 nan 8.230 nan 0.000 0.420 120 H N 2.937 121.971 119.070 -0.059 0.000 2.466 120 H HA 0.640 5.193 4.556 -0.005 0.000 0.338 120 H C -0.566 174.739 175.328 -0.039 0.000 1.091 120 H CA -0.392 55.616 56.048 -0.065 0.000 1.207 120 H CB 1.739 31.474 29.762 -0.046 0.000 1.466 120 H HN 0.641 nan 8.280 nan 0.000 0.493 121 A N 3.738 126.168 122.820 -0.650 0.000 2.274 121 A HA 0.690 5.005 4.320 -0.007 0.000 0.309 121 A C 0.098 177.279 177.584 -0.672 0.000 1.226 121 A CA 0.163 51.927 52.037 -0.455 0.000 0.853 121 A CB -0.150 18.700 19.000 -0.250 0.000 1.146 121 A HN 1.276 nan 8.150 nan 0.000 0.518 122 G N 1.257 109.868 108.800 -0.314 0.000 2.535 122 G HA2 0.465 4.420 3.960 -0.007 0.000 0.662 122 G HA3 0.465 4.420 3.960 -0.007 0.000 0.662 122 G C -0.372 174.565 174.900 0.062 0.000 1.417 122 G CA -0.245 44.782 45.100 -0.121 0.000 0.866 122 G HN 1.772 nan 8.290 nan 0.000 0.647 123 T N -0.283 114.313 114.554 0.071 0.000 2.862 123 T HA 0.605 4.950 4.350 -0.007 0.000 0.276 123 T C 1.660 176.413 174.700 0.088 0.000 0.974 123 T CA 0.163 62.310 62.100 0.079 0.000 0.966 123 T CB 1.537 70.431 68.868 0.043 0.000 1.072 123 T HN 1.519 nan 8.240 nan 0.000 0.538 124 L N 0.437 121.693 121.223 0.056 0.000 2.056 124 L HA 0.067 4.403 4.340 -0.007 0.000 0.207 124 L C 2.582 179.471 176.870 0.031 0.000 1.078 124 L CA 1.713 56.573 54.840 0.034 0.000 0.749 124 L CB -1.123 40.944 42.059 0.013 0.000 0.901 124 L HN 0.834 nan 8.230 nan 0.000 0.433 125 E N -0.124 120.092 120.200 0.027 0.000 2.033 125 E HA -0.285 4.061 4.350 -0.007 0.000 0.199 125 E C 1.987 178.604 176.600 0.027 0.000 1.011 125 E CA 1.912 58.326 56.400 0.022 0.000 0.815 125 E CB -0.272 29.439 29.700 0.019 0.000 0.755 125 E HN 0.648 nan 8.360 nan 0.000 0.451 126 E N 0.292 120.513 120.200 0.035 0.000 2.171 126 E HA -0.248 4.097 4.350 -0.007 0.000 0.197 126 E C 2.136 178.763 176.600 0.045 0.000 0.997 126 E CA 1.060 57.482 56.400 0.037 0.000 0.810 126 E CB -0.151 29.573 29.700 0.040 0.000 0.738 126 E HN -0.007 nan 8.360 nan 0.000 0.467 127 R N 1.103 121.636 120.500 0.056 0.000 2.189 127 R HA -0.027 4.309 4.340 -0.007 0.000 0.218 127 R C 1.573 177.893 176.300 0.033 0.000 1.074 127 R CA 0.891 57.023 56.100 0.054 0.000 0.991 127 R CB -0.067 30.266 30.300 0.055 0.000 0.883 127 R HN 0.154 nan 8.270 nan 0.000 0.457 128 L N 0.422 121.660 121.223 0.025 0.000 2.628 128 L HA 0.270 4.605 4.340 -0.007 0.000 0.229 128 L C 0.627 177.507 176.870 0.016 0.000 1.137 128 L CA 0.165 55.016 54.840 0.017 0.000 0.909 128 L CB -0.050 42.016 42.059 0.012 0.000 1.137 128 L HN 0.129 nan 8.230 nan 0.000 0.470 129 K N 1.311 121.723 120.400 0.020 0.000 2.095 129 K HA 0.246 4.561 4.320 -0.007 0.000 0.258 129 K C 0.709 177.318 176.600 0.016 0.000 1.120 129 K CA 0.185 56.482 56.287 0.017 0.000 1.026 129 K CB -0.324 32.187 32.500 0.019 0.000 1.256 129 K HN 0.210 nan 8.250 nan 0.000 0.360 130 R N -1.122 119.386 120.500 0.012 0.000 4.982 130 R HA 0.125 4.461 4.340 -0.007 0.000 0.042 130 R C 0.908 177.213 176.300 0.008 0.000 0.779 130 R CA 0.935 57.041 56.100 0.011 0.000 1.886 130 R CB -0.298 30.009 30.300 0.012 0.000 1.254 130 R HN 0.640 nan 8.270 nan 0.000 0.432 131 Y N 0.000 120.305 120.300 0.008 0.000 2.660 131 Y HA 0.000 4.545 4.550 -0.007 0.000 0.201 131 Y CA 0.000 58.103 58.100 0.006 0.000 1.940 131 Y CB 0.000 38.463 38.460 0.004 0.000 1.050 131 Y HN 0.000 nan 8.280 nan 0.000 0.758