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 1g13_1_C DATA FIRST_RESID 1 DATA SEQUENCE SSFSWDNcDE GKDPAVIRSL TLEPDPIIVP GNVTLSVXGS TSVPLSSPLK DATA SEQUENCE VDLVLEKEVA GLWIKIPcTD YIGScTFEHF cDVLDXLIPT GEPcPEPLRT DATA SEQUENCE YGLPcHcPFK EGTYSLPKSE FVVPDLELPS WLTTGNYRIE SVLSSSGKRL DATA SEQUENCE GcIKIAASLK GI 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.655 174.600 0.091 0.000 1.055 1 S CA 0.000 58.243 58.200 0.071 0.000 1.107 1 S CB 0.000 63.230 63.200 0.051 0.000 0.593 2 S N 0.065 115.830 115.700 0.108 0.000 2.928 2 S HA 0.505 4.975 4.470 -0.000 0.000 0.297 2 S C -0.784 173.921 174.600 0.174 0.000 1.251 2 S CA -0.567 57.724 58.200 0.152 0.000 1.189 2 S CB -0.352 62.938 63.200 0.149 0.000 1.392 2 S HN 0.613 nan 8.310 nan 0.000 0.485 3 F N 3.247 123.257 119.950 0.100 0.000 2.628 3 F HA 0.504 5.031 4.527 -0.000 0.000 0.346 3 F C 0.606 176.469 175.800 0.105 0.000 1.188 3 F CA 1.602 59.668 58.000 0.111 0.000 1.376 3 F CB 0.416 39.483 39.000 0.110 0.000 1.104 3 F HN 1.327 nan 8.300 nan 0.000 0.616 4 S N 4.872 119.863 115.700 -1.181 0.000 2.714 4 S HA 0.432 4.902 4.470 -0.000 0.000 0.284 4 S C -1.498 172.713 174.600 -0.648 0.000 1.019 4 S CA -0.893 56.883 58.200 -0.707 0.000 0.856 4 S CB 0.280 63.293 63.200 -0.312 0.000 1.075 4 S HN 1.377 nan 8.310 nan 0.000 0.455 5 W N 1.475 122.486 121.300 -0.483 0.000 3.042 5 W HA 0.850 5.510 4.660 -0.000 0.000 0.342 5 W C -2.052 174.370 176.519 -0.162 0.000 1.240 5 W CA -0.447 56.723 57.345 -0.291 0.000 1.166 5 W CB 0.883 30.230 29.460 -0.188 0.000 1.469 5 W HN 0.929 nan 8.180 nan 0.000 0.579 6 D N 0.596 121.066 120.400 0.118 0.000 2.720 6 D HA 0.157 4.797 4.640 -0.000 0.000 0.239 6 D C -1.236 175.165 176.300 0.169 0.000 1.218 6 D CA -0.415 53.498 54.000 -0.146 0.000 0.748 6 D CB 1.663 42.313 40.800 -0.251 0.000 1.387 6 D HN 0.320 nan 8.370 nan 0.000 0.438 7 N N 0.623 119.413 118.700 0.150 0.000 2.530 7 N HA 0.151 4.891 4.740 -0.000 0.000 0.277 7 N C 1.022 176.547 175.510 0.024 0.000 1.168 7 N CA -0.179 52.950 53.050 0.131 0.000 0.979 7 N CB 1.163 39.731 38.487 0.134 0.000 1.141 7 N HN 0.459 nan 8.380 nan 0.000 0.459 8 c N -0.558 118.045 118.600 0.005 0.000 2.464 8 c HA 0.070 4.640 4.570 -0.000 0.000 0.278 8 c C 0.299 174.374 174.090 -0.025 0.000 1.375 8 c CA 0.108 56.422 56.329 -0.025 0.000 1.761 8 c CB -0.434 42.055 42.510 -0.034 0.000 1.944 8 c HN 0.592 nan 8.230 nan 0.000 0.509 9 D N 0.154 120.547 120.400 -0.012 0.000 2.714 9 D HA 0.056 4.695 4.640 -0.000 0.000 0.264 9 D C 0.643 176.943 176.300 0.000 0.000 1.231 9 D CA -0.022 53.971 54.000 -0.012 0.000 0.802 9 D CB 0.027 40.818 40.800 -0.014 0.000 1.319 9 D HN 0.447 nan 8.370 nan 0.000 0.528 10 E N 1.589 121.792 120.200 0.004 0.000 2.070 10 E HA -0.208 4.142 4.350 -0.000 0.000 0.197 10 E C 2.013 178.620 176.600 0.012 0.000 1.004 10 E CA 1.811 58.222 56.400 0.018 0.000 0.805 10 E CB -0.039 29.670 29.700 0.015 0.000 0.744 10 E HN 0.438 nan 8.360 nan 0.000 0.451 11 G N 1.356 110.158 108.800 0.002 0.000 2.545 11 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.222 11 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.222 11 G C 1.512 176.415 174.900 0.004 0.000 1.126 11 G CA 1.810 46.912 45.100 0.002 0.000 0.754 11 G HN 0.486 nan 8.290 nan 0.000 0.583 12 K N -0.390 120.011 120.400 0.003 0.000 2.290 12 K HA 0.146 4.466 4.320 -0.000 0.000 0.225 12 K C -0.010 176.594 176.600 0.006 0.000 1.060 12 K CA -0.040 56.249 56.287 0.003 0.000 0.903 12 K CB -0.430 32.070 32.500 -0.001 0.000 1.158 12 K HN -0.042 nan 8.250 nan 0.000 0.460 13 D N 4.116 124.518 120.400 0.003 0.000 2.923 13 D HA -0.076 4.563 4.640 -0.000 0.000 0.220 13 D C -1.498 174.807 176.300 0.008 0.000 1.099 13 D CA -0.509 53.493 54.000 0.002 0.000 0.807 13 D CB 0.626 41.424 40.800 -0.003 0.000 1.155 13 D HN 0.240 nan 8.370 nan 0.000 0.524 14 P HA -0.090 nan 4.420 nan 0.000 0.221 14 P C -0.099 177.210 177.300 0.016 0.000 1.150 14 P CA 0.718 63.828 63.100 0.017 0.000 0.800 14 P CB 0.496 32.207 31.700 0.019 0.000 0.787 15 A N 0.958 123.777 122.820 -0.002 0.000 2.267 15 A HA 0.563 4.883 4.320 -0.000 0.000 0.315 15 A C -0.049 177.524 177.584 -0.019 0.000 1.297 15 A CA -0.525 51.499 52.037 -0.021 0.000 0.865 15 A CB 0.814 19.779 19.000 -0.059 0.000 1.165 15 A HN 0.037 nan 8.150 nan 0.000 0.513 16 V N 0.420 120.333 119.914 -0.002 0.000 3.040 16 V HA 0.725 4.845 4.120 -0.000 0.000 0.312 16 V C -0.728 175.367 176.094 0.002 0.000 1.115 16 V CA -1.158 61.154 62.300 0.020 0.000 0.998 16 V CB 1.743 33.602 31.823 0.059 0.000 1.042 16 V HN 0.558 nan 8.190 nan 0.000 0.433 17 I N 2.837 123.411 120.570 0.006 0.000 2.392 17 I HA 0.609 4.779 4.170 -0.000 0.000 0.295 17 I C 0.964 177.090 176.117 0.014 0.000 0.985 17 I CA -0.319 60.898 61.300 -0.138 0.000 1.221 17 I CB 1.865 39.593 38.000 -0.453 0.000 1.366 17 I HN 0.770 nan 8.210 nan 0.000 0.467 18 R N 2.880 123.377 120.500 -0.005 0.000 2.146 18 R HA 0.163 4.503 4.340 -0.000 0.000 0.206 18 R C 0.274 176.715 176.300 0.236 0.000 1.049 18 R CA 0.453 56.650 56.100 0.162 0.000 1.029 18 R CB 0.086 30.442 30.300 0.094 0.000 0.949 18 R HN 0.751 nan 8.270 nan 0.000 0.471 19 S N -0.220 115.475 115.700 -0.009 0.000 2.541 19 S HA 0.652 5.122 4.470 -0.000 0.000 0.271 19 S C -1.221 173.207 174.600 -0.287 0.000 1.133 19 S CA -0.932 57.301 58.200 0.056 0.000 0.876 19 S CB 2.181 65.438 63.200 0.095 0.000 1.105 19 S HN 0.029 nan 8.310 nan 0.000 0.470 20 L N 1.583 122.650 121.223 -0.259 0.000 2.565 20 L HA 0.794 5.134 4.340 -0.000 0.000 0.261 20 L C -0.967 175.924 176.870 0.036 0.000 0.932 20 L CA 0.251 54.891 54.840 -0.334 0.000 0.878 20 L CB 2.062 43.603 42.059 -0.864 0.000 1.333 20 L HN 1.194 nan 8.230 nan 0.000 0.409 21 T N 2.419 116.961 114.554 -0.020 0.000 2.893 21 T HA 0.807 5.156 4.350 -0.000 0.000 0.293 21 T C -1.415 173.108 174.700 -0.295 0.000 1.027 21 T CA -0.651 61.417 62.100 -0.054 0.000 0.988 21 T CB 1.723 70.584 68.868 -0.012 0.000 1.043 21 T HN 0.708 nan 8.240 nan 0.000 0.461 22 L N 1.601 122.431 121.223 -0.655 0.000 2.491 22 L HA 0.616 4.956 4.340 -0.000 0.000 0.267 22 L C -1.085 175.498 176.870 -0.478 0.000 0.971 22 L CA -0.236 54.217 54.840 -0.644 0.000 0.857 22 L CB 1.718 43.168 42.059 -1.015 0.000 1.226 22 L HN 0.930 nan 8.230 nan 0.000 0.408 23 E N 5.396 125.464 120.200 -0.219 0.000 2.312 23 E HA 0.614 4.964 4.350 -0.000 0.000 0.267 23 E C -2.575 173.989 176.600 -0.060 0.000 0.894 23 E CA -1.957 54.375 56.400 -0.114 0.000 0.773 23 E CB 1.973 31.633 29.700 -0.067 0.000 1.241 23 E HN 0.356 nan 8.360 nan 0.000 0.432 24 P HA 0.144 nan 4.420 nan 0.000 0.279 24 P C -1.064 176.237 177.300 0.001 0.000 1.282 24 P CA -0.321 62.773 63.100 -0.009 0.000 0.788 24 P CB 0.533 32.239 31.700 0.011 0.000 1.139 25 D N -0.255 120.166 120.400 0.035 0.000 2.473 25 D HA 0.382 5.022 4.640 -0.000 0.000 0.253 25 D C -2.428 173.921 176.300 0.081 0.000 1.233 25 D CA -1.980 52.069 54.000 0.081 0.000 0.908 25 D CB 0.055 40.926 40.800 0.119 0.000 1.170 25 D HN 0.081 nan 8.370 nan 0.000 0.558 26 P HA 0.400 nan 4.420 nan 0.000 0.276 26 P C -0.091 177.253 177.300 0.074 0.000 1.252 26 P CA -0.544 62.616 63.100 0.101 0.000 0.802 26 P CB 0.805 32.569 31.700 0.107 0.000 1.035 27 I N 1.161 121.778 120.570 0.079 0.000 2.471 27 I HA 0.082 4.252 4.170 -0.000 0.000 0.286 27 I C 0.090 176.236 176.117 0.049 0.000 1.079 27 I CA -0.247 61.083 61.300 0.050 0.000 1.398 27 I CB 0.130 38.157 38.000 0.046 0.000 1.403 27 I HN 0.138 nan 8.210 nan 0.000 0.530 28 I N 7.588 128.179 120.570 0.035 0.000 2.365 28 I HA 0.221 4.391 4.170 -0.000 0.000 0.291 28 I C -0.091 176.039 176.117 0.021 0.000 1.004 28 I CA -0.110 61.208 61.300 0.030 0.000 1.311 28 I CB 1.331 39.346 38.000 0.025 0.000 1.401 28 I HN 0.153 nan 8.210 nan 0.000 0.491 29 V N 8.193 128.117 119.914 0.017 0.000 2.444 29 V HA 0.468 4.588 4.120 -0.000 0.000 0.294 29 V C -2.193 173.900 176.094 -0.001 0.000 1.022 29 V CA -1.616 60.686 62.300 0.003 0.000 0.850 29 V CB 1.566 33.383 31.823 -0.010 0.000 0.992 29 V HN 0.592 nan 8.190 nan 0.000 0.426 30 P HA 0.661 nan 4.420 nan 0.000 0.274 30 P C 0.206 177.511 177.300 0.008 0.000 1.246 30 P CA 0.191 63.291 63.100 0.000 0.000 0.795 30 P CB 0.954 32.653 31.700 -0.001 0.000 1.006 31 G N -0.088 108.720 108.800 0.013 0.000 2.341 31 G HA2 0.139 4.098 3.960 -0.000 0.000 0.293 31 G HA3 0.139 4.098 3.960 -0.000 0.000 0.293 31 G C -1.817 173.098 174.900 0.025 0.000 1.298 31 G CA -0.855 44.255 45.100 0.017 0.000 0.868 31 G HN 0.542 nan 8.290 nan 0.000 0.540 32 N N -1.661 117.054 118.700 0.026 0.000 2.443 32 N HA 0.669 5.409 4.740 -0.000 0.000 0.293 32 N C -1.121 174.413 175.510 0.040 0.000 1.159 32 N CA -0.715 52.357 53.050 0.038 0.000 0.904 32 N CB 2.948 41.449 38.487 0.023 0.000 1.214 32 N HN 0.551 nan 8.380 nan 0.000 0.513 33 V N 0.623 120.579 119.914 0.070 0.000 2.735 33 V HA 0.491 4.611 4.120 -0.000 0.000 0.310 33 V C -0.936 175.210 176.094 0.088 0.000 1.061 33 V CA -0.177 62.161 62.300 0.063 0.000 0.913 33 V CB 2.015 33.878 31.823 0.066 0.000 1.005 33 V HN 0.644 nan 8.190 nan 0.000 0.428 34 T N 7.724 122.298 114.554 0.033 0.000 2.758 34 T HA 0.620 4.970 4.350 -0.000 0.000 0.285 34 T C -0.719 173.993 174.700 0.021 0.000 0.981 34 T CA -0.060 62.054 62.100 0.023 0.000 0.965 34 T CB 0.921 69.779 68.868 -0.016 0.000 0.927 34 T HN 0.733 nan 8.240 nan 0.000 0.448 35 L N 3.665 124.946 121.223 0.097 0.000 2.386 35 L HA 0.843 5.183 4.340 -0.000 0.000 0.271 35 L C -0.494 176.399 176.870 0.040 0.000 0.993 35 L CA -0.210 54.667 54.840 0.062 0.000 0.819 35 L CB 2.021 44.160 42.059 0.134 0.000 1.294 35 L HN 0.654 nan 8.230 nan 0.000 0.414 36 S N 4.099 119.781 115.700 -0.031 0.000 2.541 36 S HA 0.906 5.376 4.470 -0.000 0.000 0.280 36 S C -1.182 173.369 174.600 -0.081 0.000 1.112 36 S CA -0.375 57.792 58.200 -0.054 0.000 0.925 36 S CB 1.759 64.922 63.200 -0.061 0.000 1.067 36 S HN 1.042 nan 8.310 nan 0.000 0.479 40 S N -1.701 114.049 115.700 0.083 0.000 2.552 40 S HA 0.775 5.245 4.470 -0.000 0.000 0.272 40 S C -1.149 173.507 174.600 0.092 0.000 1.150 40 S CA 0.035 58.322 58.200 0.143 0.000 0.849 40 S CB 1.870 65.136 63.200 0.110 0.000 1.113 40 S HN 1.646 nan 8.310 nan 0.000 0.458 41 T N 0.554 115.185 114.554 0.129 0.000 2.848 41 T HA 0.562 4.912 4.350 -0.000 0.000 0.285 41 T C 0.915 175.670 174.700 0.092 0.000 0.995 41 T CA 0.044 62.192 62.100 0.080 0.000 0.970 41 T CB 1.330 70.229 68.868 0.053 0.000 0.976 41 T HN 1.291 nan 8.240 nan 0.000 0.441 42 S N 2.979 118.717 115.700 0.062 0.000 2.603 42 S HA 0.296 4.765 4.470 -0.000 0.000 0.220 42 S C 0.588 175.222 174.600 0.056 0.000 0.967 42 S CA 0.196 58.430 58.200 0.056 0.000 0.920 42 S CB -0.829 62.396 63.200 0.041 0.000 0.773 42 S HN 1.026 nan 8.310 nan 0.000 0.529 43 V N -3.850 116.102 119.914 0.064 0.000 3.087 43 V HA 0.700 4.820 4.120 -0.000 0.000 0.306 43 V C -3.426 172.719 176.094 0.085 0.000 1.187 43 V CA -2.979 59.359 62.300 0.063 0.000 0.999 43 V CB 1.323 33.174 31.823 0.046 0.000 1.049 43 V HN -0.128 nan 8.190 nan 0.000 0.431 44 P HA 0.391 nan 4.420 nan 0.000 0.269 44 P C -0.901 176.469 177.300 0.118 0.000 1.215 44 P CA 0.021 63.190 63.100 0.115 0.000 0.780 44 P CB 0.344 32.099 31.700 0.092 0.000 0.898 45 L N 1.968 123.294 121.223 0.172 0.000 2.318 45 L HA 0.476 4.816 4.340 -0.000 0.000 0.277 45 L C 0.284 177.290 176.870 0.227 0.000 1.008 45 L CA -0.179 54.769 54.840 0.179 0.000 0.846 45 L CB 0.927 43.092 42.059 0.176 0.000 1.220 45 L HN 0.462 nan 8.230 nan 0.000 0.423 46 S N 0.327 116.119 115.700 0.153 0.000 2.685 46 S HA 0.551 5.021 4.470 -0.000 0.000 0.282 46 S C -0.360 174.312 174.600 0.120 0.000 1.159 46 S CA -0.904 57.377 58.200 0.135 0.000 0.833 46 S CB 1.596 64.849 63.200 0.089 0.000 1.151 46 S HN 0.320 nan 8.310 nan 0.000 0.485 47 S N 3.135 118.901 115.700 0.109 0.000 2.558 47 S HA 0.276 4.746 4.470 -0.000 0.000 0.293 47 S C -2.010 172.643 174.600 0.088 0.000 1.292 47 S CA -0.343 57.922 58.200 0.107 0.000 1.063 47 S CB -0.651 62.602 63.200 0.089 0.000 0.831 47 S HN 0.682 nan 8.310 nan 0.000 0.499 48 P HA 0.406 nan 4.420 nan 0.000 0.290 48 P C -1.258 176.110 177.300 0.114 0.000 1.276 48 P CA -0.662 62.512 63.100 0.122 0.000 0.808 48 P CB 0.828 32.600 31.700 0.119 0.000 0.966 49 L N 3.052 124.363 121.223 0.147 0.000 2.319 49 L HA 0.442 4.782 4.340 -0.000 0.000 0.281 49 L C 0.050 177.001 176.870 0.134 0.000 1.005 49 L CA -0.549 54.375 54.840 0.139 0.000 0.828 49 L CB 1.165 43.344 42.059 0.200 0.000 1.227 49 L HN 0.336 nan 8.230 nan 0.000 0.415 50 K N 4.210 124.644 120.400 0.056 0.000 2.185 50 K HA 0.641 4.961 4.320 -0.000 0.000 0.269 50 K C -1.609 174.975 176.600 -0.028 0.000 0.987 50 K CA -0.594 55.709 56.287 0.027 0.000 0.865 50 K CB 1.453 33.945 32.500 -0.012 0.000 1.090 50 K HN 0.449 nan 8.250 nan 0.000 0.450 51 V N 4.619 124.522 119.914 -0.017 0.000 2.357 51 V HA 0.221 4.341 4.120 -0.000 0.000 0.284 51 V C -0.857 175.217 176.094 -0.034 0.000 1.018 51 V CA -0.793 61.442 62.300 -0.109 0.000 0.841 51 V CB 1.550 33.194 31.823 -0.300 0.000 0.991 51 V HN 0.814 nan 8.190 nan 0.000 0.437 52 D N 5.803 126.160 120.400 -0.072 0.000 2.344 52 D HA 0.534 5.174 4.640 -0.000 0.000 0.239 52 D C -0.608 175.648 176.300 -0.073 0.000 1.064 52 D CA -0.118 53.834 54.000 -0.079 0.000 0.829 52 D CB 2.373 43.127 40.800 -0.077 0.000 1.129 52 D HN 0.314 nan 8.370 nan 0.000 0.506 53 L N 1.476 122.655 121.223 -0.072 0.000 2.346 53 L HA 0.546 4.886 4.340 -0.000 0.000 0.276 53 L C -0.346 176.481 176.870 -0.070 0.000 1.006 53 L CA -1.098 53.710 54.840 -0.053 0.000 0.817 53 L CB 2.275 44.332 42.059 -0.003 0.000 1.272 53 L HN -0.044 nan 8.230 nan 0.000 0.421 54 V N 4.286 124.159 119.914 -0.068 0.000 2.349 54 V HA 0.336 4.456 4.120 -0.000 0.000 0.284 54 V C -0.464 175.588 176.094 -0.070 0.000 1.014 54 V CA -0.414 61.840 62.300 -0.076 0.000 0.826 54 V CB 1.934 33.709 31.823 -0.079 0.000 1.009 54 V HN 0.439 nan 8.190 nan 0.000 0.431 55 L N 5.506 126.684 121.223 -0.076 0.000 2.295 55 L HA 0.688 5.028 4.340 -0.000 0.000 0.285 55 L C -0.165 176.682 176.870 -0.039 0.000 1.035 55 L CA 0.449 55.255 54.840 -0.057 0.000 0.806 55 L CB 1.343 43.334 42.059 -0.112 0.000 1.214 55 L HN 0.692 nan 8.230 nan 0.000 0.426 56 E N 3.862 124.105 120.200 0.072 0.000 2.317 56 E HA 0.429 4.779 4.350 -0.000 0.000 0.270 56 E C -1.497 175.315 176.600 0.353 0.000 0.885 56 E CA -0.997 55.508 56.400 0.175 0.000 0.760 56 E CB 2.515 32.342 29.700 0.212 0.000 1.227 56 E HN 0.427 nan 8.360 nan 0.000 0.434 57 K N 1.691 122.224 120.400 0.222 0.000 2.207 57 K HA 0.201 4.521 4.320 -0.000 0.000 0.255 57 K C -0.822 175.678 176.600 -0.166 0.000 0.941 57 K CA -0.543 55.721 56.287 -0.037 0.000 0.825 57 K CB 1.583 34.023 32.500 -0.099 0.000 1.119 57 K HN 0.478 nan 8.250 nan 0.000 0.430 58 E N 3.269 123.164 120.200 -0.509 0.000 2.223 58 E HA 0.163 4.513 4.350 -0.000 0.000 0.282 58 E C -1.370 174.938 176.600 -0.486 0.000 1.046 58 E CA -0.434 55.441 56.400 -0.875 0.000 0.857 58 E CB 0.957 30.033 29.700 -1.041 0.000 1.055 58 E HN 0.259 nan 8.360 nan 0.000 0.409 59 V N 3.753 123.424 119.914 -0.404 0.000 2.447 59 V HA 0.360 4.480 4.120 -0.000 0.000 0.292 59 V C 0.015 175.977 176.094 -0.221 0.000 1.021 59 V CA -0.140 62.016 62.300 -0.240 0.000 0.850 59 V CB 1.085 32.819 31.823 -0.148 0.000 1.005 59 V HN 0.894 nan 8.190 nan 0.000 0.426 60 A N 4.068 126.776 122.820 -0.187 0.000 2.610 60 A HA 0.079 4.398 4.320 -0.000 0.000 0.299 60 A C 1.794 179.274 177.584 -0.174 0.000 1.487 60 A CA 1.312 53.260 52.037 -0.147 0.000 0.743 60 A CB -1.482 17.457 19.000 -0.103 0.000 1.070 60 A HN 2.635 nan 8.150 nan 0.000 0.439 61 G N -2.563 106.094 108.800 -0.238 0.000 2.220 61 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.269 61 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.269 61 G C 0.253 174.962 174.900 -0.319 0.000 0.977 61 G CA 1.009 45.961 45.100 -0.247 0.000 0.634 61 G HN 1.529 nan 8.290 nan 0.000 0.539 62 L N -1.554 119.463 121.223 -0.344 0.000 2.313 62 L HA 0.743 5.083 4.340 -0.000 0.000 0.268 62 L C -0.161 176.421 176.870 -0.481 0.000 1.010 62 L CA -1.394 53.269 54.840 -0.295 0.000 0.814 62 L CB 1.201 43.191 42.059 -0.116 0.000 1.304 62 L HN 0.124 nan 8.230 nan 0.000 0.441 63 W N 2.353 123.627 121.300 -0.045 0.000 2.349 63 W HA 0.467 5.127 4.660 -0.000 0.000 0.309 63 W C -0.555 175.933 176.519 -0.052 0.000 1.083 63 W CA -0.434 56.880 57.345 -0.052 0.000 1.224 63 W CB 0.928 30.360 29.460 -0.046 0.000 1.256 63 W HN -0.003 nan 8.180 nan 0.000 0.461 64 I N 3.813 124.446 120.570 0.104 0.000 2.321 64 I HA 0.168 4.338 4.170 -0.000 0.000 0.291 64 I C 0.329 176.474 176.117 0.046 0.000 0.998 64 I CA -1.638 59.691 61.300 0.047 0.000 1.227 64 I CB 0.992 38.990 38.000 -0.004 0.000 1.368 64 I HN 0.403 nan 8.210 nan 0.000 0.466 65 K N 6.435 126.844 120.400 0.016 0.000 2.412 65 K HA 0.234 4.554 4.320 -0.000 0.000 0.281 65 K C -0.547 175.989 176.600 -0.107 0.000 1.027 65 K CA -0.376 55.891 56.287 -0.033 0.000 0.989 65 K CB 0.633 33.111 32.500 -0.036 0.000 0.935 65 K HN 0.368 nan 8.250 nan 0.000 0.475 66 I N 7.582 128.031 120.570 -0.201 0.000 2.312 66 I HA 0.214 4.384 4.170 -0.000 0.000 0.291 66 I C -2.069 173.869 176.117 -0.299 0.000 1.031 66 I CA -2.951 58.112 61.300 -0.395 0.000 1.293 66 I CB 0.570 38.067 38.000 -0.839 0.000 1.403 66 I HN 0.542 nan 8.210 nan 0.000 0.484 67 P HA -0.007 nan 4.420 nan 0.000 0.269 67 P C -0.229 176.999 177.300 -0.120 0.000 1.217 67 P CA -0.332 62.691 63.100 -0.127 0.000 0.783 67 P CB 0.538 32.196 31.700 -0.071 0.000 0.898 68 c N 3.214 121.763 118.600 -0.085 0.000 2.464 68 c HA 0.413 4.982 4.570 -0.000 0.000 0.370 68 c C -0.266 173.813 174.090 -0.020 0.000 1.267 68 c CA 0.416 56.711 56.329 -0.057 0.000 1.781 68 c CB -1.856 40.599 42.510 -0.092 0.000 2.431 68 c HN 0.526 nan 8.230 nan 0.000 0.556 69 T N 5.188 119.750 114.554 0.014 0.000 2.840 69 T HA 0.329 4.679 4.350 -0.000 0.000 0.287 69 T C -0.686 173.989 174.700 -0.042 0.000 0.991 69 T CA -0.221 61.886 62.100 0.012 0.000 0.964 69 T CB 1.061 69.959 68.868 0.051 0.000 0.954 69 T HN 0.722 nan 8.240 nan 0.000 0.438 70 D N 2.800 123.157 120.400 -0.071 0.000 2.803 70 D HA -0.233 4.407 4.640 -0.000 0.000 0.233 70 D C 0.600 176.538 176.300 -0.604 0.000 1.182 70 D CA 1.386 55.239 54.000 -0.245 0.000 0.726 70 D CB -1.600 39.025 40.800 -0.291 0.000 0.987 70 D HN 1.103 nan 8.370 nan 0.000 0.412 71 Y N -3.843 116.547 120.300 0.150 0.000 3.978 71 Y HA -0.310 4.240 4.550 -0.000 0.000 0.219 71 Y C -0.567 175.496 175.900 0.271 0.000 1.153 71 Y CA 0.267 58.517 58.100 0.251 0.000 1.718 71 Y CB -1.903 36.761 38.460 0.340 0.000 1.541 71 Y HN 0.303 nan 8.280 nan 0.000 0.640 72 I N 0.815 121.486 120.570 0.167 0.000 2.533 72 I HA 0.787 4.957 4.170 -0.000 0.000 0.290 72 I C 0.805 177.025 176.117 0.172 0.000 1.056 72 I CA -0.096 61.341 61.300 0.228 0.000 1.057 72 I CB 1.304 39.428 38.000 0.205 0.000 1.240 72 I HN 0.662 nan 8.210 nan 0.000 0.423 73 G N 4.532 113.402 108.800 0.117 0.000 2.297 73 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.209 73 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.209 73 G C -0.576 174.277 174.900 -0.079 0.000 1.267 73 G CA -0.648 44.399 45.100 -0.088 0.000 1.127 73 G HN 0.415 nan 8.290 nan 0.000 0.498 74 S N 0.690 116.312 115.700 -0.131 0.000 4.175 74 S HA 0.390 4.860 4.470 -0.000 0.000 0.193 74 S C 0.463 174.986 174.600 -0.129 0.000 1.373 74 S CA 0.089 58.223 58.200 -0.111 0.000 0.908 74 S CB -1.095 62.035 63.200 -0.116 0.000 1.547 74 S HN 0.752 nan 8.310 nan 0.000 0.440 75 c N 1.843 120.356 118.600 -0.145 0.000 2.466 75 c HA 0.546 5.116 4.570 -0.000 0.000 0.379 75 c C 1.111 174.930 174.090 -0.451 0.000 1.251 75 c CA -0.701 55.422 56.329 -0.343 0.000 2.263 75 c CB 0.667 42.872 42.510 -0.508 0.000 2.511 75 c HN 0.433 nan 8.230 nan 0.000 0.573 76 T N 2.478 116.715 114.554 -0.528 0.000 2.786 76 T HA 0.501 4.851 4.350 -0.000 0.000 0.283 76 T C -0.858 173.507 174.700 -0.559 0.000 0.992 76 T CA 0.027 61.890 62.100 -0.395 0.000 0.954 76 T CB 0.230 68.969 68.868 -0.215 0.000 0.934 76 T HN 0.393 nan 8.240 nan 0.000 0.440 77 F N 2.340 122.304 119.950 0.022 0.000 2.325 77 F HA 0.360 4.887 4.527 -0.000 0.000 0.369 77 F C 1.286 177.078 175.800 -0.013 0.000 1.095 77 F CA -0.879 57.163 58.000 0.069 0.000 1.082 77 F CB 1.184 40.333 39.000 0.248 0.000 1.289 77 F HN 0.498 nan 8.300 nan 0.000 0.462 78 E N 0.270 120.421 120.200 -0.083 0.000 2.204 78 E HA -0.104 4.246 4.350 -0.000 0.000 0.194 78 E C 0.321 176.712 176.600 -0.348 0.000 0.989 78 E CA 1.048 57.262 56.400 -0.310 0.000 0.824 78 E CB -0.083 29.263 29.700 -0.590 0.000 0.756 78 E HN 0.451 nan 8.360 nan 0.000 0.477 79 H N -0.908 118.280 119.070 0.196 0.000 2.355 79 H HA 0.119 4.674 4.556 -0.000 0.000 0.232 79 H C 0.122 175.560 175.328 0.184 0.000 1.422 79 H CA -0.502 55.641 56.048 0.157 0.000 1.261 79 H CB -0.364 29.459 29.762 0.101 0.000 1.595 79 H HN 0.082 nan 8.280 nan 0.000 0.529 80 F N 1.068 121.099 119.950 0.136 0.000 2.202 80 F HA -0.229 4.298 4.527 -0.000 0.000 0.301 80 F C 1.896 177.732 175.800 0.060 0.000 1.082 80 F CA 1.044 59.087 58.000 0.072 0.000 1.313 80 F CB -0.092 38.934 39.000 0.044 0.000 1.024 80 F HN 0.322 nan 8.300 nan 0.000 0.495 81 c N 0.021 118.699 118.600 0.131 0.000 2.425 81 c HA -0.173 4.397 4.570 -0.000 0.000 0.277 81 c C 2.414 176.484 174.090 -0.034 0.000 1.280 81 c CA 1.088 57.450 56.329 0.055 0.000 1.744 81 c CB -1.140 41.441 42.510 0.119 0.000 1.989 81 c HN 0.422 nan 8.230 nan 0.000 0.491 82 D N 0.710 121.116 120.400 0.010 0.000 2.144 82 D HA -0.088 4.552 4.640 -0.000 0.000 0.200 82 D C 2.188 178.426 176.300 -0.103 0.000 0.978 82 D CA 0.915 54.907 54.000 -0.014 0.000 0.833 82 D CB -0.413 40.411 40.800 0.040 0.000 0.961 82 D HN 0.263 nan 8.370 nan 0.000 0.470 83 V N 0.901 120.696 119.914 -0.198 0.000 2.343 83 V HA -0.212 3.908 4.120 -0.000 0.000 0.247 83 V C 2.591 178.431 176.094 -0.422 0.000 1.051 83 V CA 1.127 63.217 62.300 -0.350 0.000 1.036 83 V CB -0.434 31.035 31.823 -0.590 0.000 0.654 83 V HN 0.225 nan 8.190 nan 0.000 0.451 84 L N -0.633 120.280 121.223 -0.517 0.000 1.989 84 L HA -0.120 4.220 4.340 -0.000 0.000 0.211 84 L C 1.359 178.077 176.870 -0.253 0.000 1.071 84 L CA 1.106 55.683 54.840 -0.437 0.000 0.749 84 L CB -0.683 41.141 42.059 -0.391 0.000 0.890 84 L HN 0.383 nan 8.230 nan 0.000 0.431 88 I N 1.039 121.571 120.570 -0.063 0.000 2.649 88 I HA 0.303 4.473 4.170 -0.000 0.000 0.275 88 I C -2.403 173.813 176.117 0.166 0.000 1.180 88 I CA -1.275 60.042 61.300 0.029 0.000 1.049 88 I CB 1.446 39.423 38.000 -0.039 0.000 1.234 88 I HN -0.106 nan 8.210 nan 0.000 0.506 89 P HA 0.027 nan 4.420 nan 0.000 0.269 89 P C 0.212 177.522 177.300 0.016 0.000 1.217 89 P CA 0.082 63.206 63.100 0.040 0.000 0.783 89 P CB 0.330 32.035 31.700 0.007 0.000 0.898 90 T N -1.185 113.348 114.554 -0.035 0.000 2.939 90 T HA 0.252 4.602 4.350 -0.000 0.000 0.319 90 T C 1.392 176.058 174.700 -0.057 0.000 1.082 90 T CA 0.357 62.405 62.100 -0.086 0.000 1.133 90 T CB -0.438 68.383 68.868 -0.078 0.000 1.019 90 T HN 0.888 nan 8.240 nan 0.000 0.548 91 G N 1.151 109.908 108.800 -0.072 0.000 2.304 91 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.252 91 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.252 91 G C -0.038 174.849 174.900 -0.023 0.000 1.014 91 G CA 0.370 45.444 45.100 -0.044 0.000 0.619 91 G HN 1.003 nan 8.290 nan 0.000 0.525 92 E N 2.150 122.345 120.200 -0.007 0.000 2.313 92 E HA 0.577 4.927 4.350 -0.000 0.000 0.276 92 E C -1.967 174.657 176.600 0.041 0.000 1.031 92 E CA -1.632 54.780 56.400 0.020 0.000 0.857 92 E CB 0.872 30.593 29.700 0.035 0.000 1.040 92 E HN 0.298 nan 8.360 nan 0.000 0.408 93 P HA 0.187 nan 4.420 nan 0.000 0.277 93 P C -0.691 176.652 177.300 0.072 0.000 1.240 93 P CA -0.562 62.566 63.100 0.046 0.000 0.798 93 P CB 0.694 32.410 31.700 0.026 0.000 0.979 94 c N 3.316 121.968 118.600 0.088 0.000 2.657 94 c HA 0.162 4.732 4.570 -0.000 0.000 0.420 94 c C -1.711 172.421 174.090 0.070 0.000 1.323 94 c CA -0.467 55.916 56.329 0.090 0.000 1.894 94 c CB -1.146 41.429 42.510 0.108 0.000 2.681 94 c HN 0.546 nan 8.230 nan 0.000 0.613 95 P HA 0.097 nan 4.420 nan 0.000 0.270 95 P C -0.049 177.307 177.300 0.093 0.000 1.223 95 P CA 0.064 63.206 63.100 0.070 0.000 0.785 95 P CB 0.405 32.148 31.700 0.071 0.000 0.923 96 E N 2.599 122.847 120.200 0.079 0.000 2.390 96 E HA 0.064 4.414 4.350 -0.000 0.000 0.261 96 E C -1.423 175.260 176.600 0.139 0.000 1.076 96 E CA -1.280 55.163 56.400 0.072 0.000 0.905 96 E CB -0.020 29.691 29.700 0.017 0.000 0.984 96 E HN 0.397 nan 8.360 nan 0.000 0.427 97 P HA 0.116 nan 4.420 nan 0.000 0.257 97 P C 1.069 178.505 177.300 0.228 0.000 1.325 97 P CA 0.174 63.360 63.100 0.143 0.000 0.850 97 P CB 0.320 32.124 31.700 0.173 0.000 1.324 98 L N -0.166 121.180 121.223 0.205 0.000 2.046 98 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 98 L C 2.950 179.907 176.870 0.145 0.000 1.077 98 L CA 1.534 56.494 54.840 0.201 0.000 0.747 98 L CB -0.748 41.413 42.059 0.171 0.000 0.896 98 L HN 0.060 nan 8.230 nan 0.000 0.432 99 R N 0.020 120.571 120.500 0.085 0.000 2.082 99 R HA -0.180 4.160 4.340 -0.000 0.000 0.234 99 R C 2.288 178.575 176.300 -0.023 0.000 1.136 99 R CA 2.300 58.422 56.100 0.035 0.000 0.935 99 R CB -0.398 29.910 30.300 0.014 0.000 0.842 99 R HN 0.200 nan 8.270 nan 0.000 0.430 100 T N -0.128 114.362 114.554 -0.107 0.000 2.685 100 T HA -0.211 4.139 4.350 -0.000 0.000 0.268 100 T C 0.877 175.330 174.700 -0.412 0.000 1.034 100 T CA 1.787 63.692 62.100 -0.325 0.000 1.149 100 T CB -0.288 68.246 68.868 -0.556 0.000 0.860 100 T HN 0.415 nan 8.240 nan 0.000 0.449 101 Y N 0.190 120.507 120.300 0.029 0.000 2.532 101 Y HA 0.421 4.971 4.550 -0.000 0.000 0.283 101 Y C 1.618 177.540 175.900 0.036 0.000 1.181 101 Y CA -0.367 57.752 58.100 0.030 0.000 1.256 101 Y CB 0.003 38.485 38.460 0.037 0.000 1.112 101 Y HN 0.277 nan 8.280 nan 0.000 0.521 102 G N 1.223 110.093 108.800 0.117 0.000 2.246 102 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.273 102 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.273 102 G C -0.292 174.686 174.900 0.131 0.000 1.055 102 G CA -0.091 45.065 45.100 0.094 0.000 0.851 102 G HN 0.329 nan 8.290 nan 0.000 0.500 103 L N 1.293 122.625 121.223 0.181 0.000 2.307 103 L HA 0.515 4.855 4.340 -0.000 0.000 0.282 103 L C -1.252 175.763 176.870 0.242 0.000 1.051 103 L CA -2.181 52.806 54.840 0.245 0.000 0.804 103 L CB 1.540 43.757 42.059 0.263 0.000 1.197 103 L HN 0.038 nan 8.230 nan 0.000 0.431 104 P HA 0.134 nan 4.420 nan 0.000 0.279 104 P C -0.382 177.108 177.300 0.317 0.000 1.252 104 P CA -0.572 62.683 63.100 0.258 0.000 0.811 104 P CB 1.550 33.391 31.700 0.234 0.000 1.035 105 c N -0.679 118.042 118.600 0.202 0.000 3.101 105 c HA 0.585 5.155 4.570 -0.000 0.000 0.253 105 c C -0.209 173.757 174.090 -0.206 0.000 1.754 105 c CA -0.609 55.784 56.329 0.107 0.000 1.756 105 c CB -1.967 40.536 42.510 -0.012 0.000 3.227 105 c HN 0.560 nan 8.230 nan 0.000 0.483 106 H N -1.317 117.656 119.070 -0.163 0.000 3.012 106 H HA 0.565 5.121 4.556 -0.000 0.000 0.367 106 H C -0.499 174.357 175.328 -0.787 0.000 1.211 106 H CA -0.280 55.602 56.048 -0.277 0.000 1.139 106 H CB 0.799 30.447 29.762 -0.191 0.000 1.838 106 H HN 0.308 nan 8.280 nan 0.000 0.550 107 c N 3.577 122.001 118.600 -0.293 0.000 2.604 107 c HA 0.358 4.928 4.570 -0.000 0.000 0.396 107 c C -1.603 172.359 174.090 -0.214 0.000 1.282 107 c CA -0.767 55.376 56.329 -0.310 0.000 2.292 107 c CB -0.283 42.264 42.510 0.061 0.000 2.633 107 c HN 0.591 nan 8.230 nan 0.000 0.620 108 P HA 0.412 nan 4.420 nan 0.000 0.282 108 P C -1.468 175.694 177.300 -0.231 0.000 1.259 108 P CA -0.318 62.723 63.100 -0.098 0.000 0.826 108 P CB 0.632 32.336 31.700 0.008 0.000 1.064 109 F N 1.015 121.012 119.950 0.079 0.000 2.334 109 F HA 0.273 4.800 4.527 -0.000 0.000 0.367 109 F C 1.413 177.306 175.800 0.155 0.000 1.115 109 F CA -0.697 57.370 58.000 0.112 0.000 1.116 109 F CB 0.997 39.980 39.000 -0.028 0.000 1.230 109 F HN 0.159 nan 8.300 nan 0.000 0.484 110 K N 2.544 123.124 120.400 0.300 0.000 2.397 110 K HA 0.098 4.418 4.320 -0.000 0.000 0.265 110 K C 0.217 176.985 176.600 0.281 0.000 0.982 110 K CA -0.741 55.680 56.287 0.222 0.000 0.931 110 K CB 0.591 33.173 32.500 0.138 0.000 0.943 110 K HN 0.561 nan 8.250 nan 0.000 0.501 111 E N 0.665 120.973 120.200 0.181 0.000 2.418 111 E HA 0.267 4.617 4.350 -0.000 0.000 0.261 111 E C 0.479 177.173 176.600 0.157 0.000 1.070 111 E CA 0.041 56.541 56.400 0.166 0.000 0.931 111 E CB 0.557 30.317 29.700 0.101 0.000 0.954 111 E HN 0.886 nan 8.360 nan 0.000 0.439 112 G N 1.070 109.967 108.800 0.162 0.000 2.340 112 G HA2 0.082 4.042 3.960 -0.000 0.000 0.282 112 G HA3 0.082 4.042 3.960 -0.000 0.000 0.282 112 G C -1.165 173.793 174.900 0.096 0.000 1.312 112 G CA -0.388 44.751 45.100 0.065 0.000 0.942 112 G HN 0.609 nan 8.290 nan 0.000 0.495 113 T N 0.403 114.926 114.554 -0.052 0.000 2.855 113 T HA 0.675 5.025 4.350 -0.000 0.000 0.281 113 T C -1.424 173.180 174.700 -0.160 0.000 1.007 113 T CA -0.002 62.105 62.100 0.012 0.000 1.009 113 T CB 1.231 70.100 68.868 0.002 0.000 0.983 113 T HN 0.434 nan 8.240 nan 0.000 0.455 114 Y N 0.822 121.131 120.300 0.015 0.000 2.350 114 Y HA 0.536 5.086 4.550 -0.000 0.000 0.338 114 Y C 0.320 176.215 175.900 -0.008 0.000 0.961 114 Y CA -0.845 57.266 58.100 0.019 0.000 1.100 114 Y CB 1.928 40.399 38.460 0.018 0.000 1.179 114 Y HN 0.515 nan 8.280 nan 0.000 0.454 115 S N 3.847 119.602 115.700 0.093 0.000 2.519 115 S HA 0.577 5.047 4.470 -0.000 0.000 0.309 115 S C -1.588 172.993 174.600 -0.031 0.000 1.100 115 S CA -0.568 57.643 58.200 0.018 0.000 1.059 115 S CB 1.284 64.477 63.200 -0.012 0.000 1.008 115 S HN 0.496 nan 8.310 nan 0.000 0.478 116 L N 5.670 126.840 121.223 -0.089 0.000 2.388 116 L HA 0.578 4.918 4.340 -0.000 0.000 0.267 116 L C -2.873 173.824 176.870 -0.288 0.000 0.995 116 L CA -1.887 52.837 54.840 -0.193 0.000 0.864 116 L CB 0.962 42.991 42.059 -0.050 0.000 1.216 116 L HN 0.300 nan 8.230 nan 0.000 0.430 117 P HA 0.092 nan 4.420 nan 0.000 0.269 117 P C -0.893 176.235 177.300 -0.286 0.000 1.215 117 P CA -0.233 62.626 63.100 -0.401 0.000 0.780 117 P CB 0.399 31.770 31.700 -0.548 0.000 0.898 118 K N 1.427 121.740 120.400 -0.144 0.000 2.511 118 K HA 0.106 4.426 4.320 -0.000 0.000 0.277 118 K C -0.179 176.373 176.600 -0.081 0.000 1.025 118 K CA 0.970 57.209 56.287 -0.081 0.000 1.112 118 K CB -0.325 32.145 32.500 -0.050 0.000 0.859 118 K HN 0.441 nan 8.250 nan 0.000 0.485 119 S N 2.441 118.094 115.700 -0.078 0.000 2.546 119 S HA 0.207 4.676 4.470 -0.000 0.000 0.274 119 S C -0.930 173.507 174.600 -0.272 0.000 1.121 119 S CA -1.053 57.044 58.200 -0.172 0.000 0.887 119 S CB 1.941 65.001 63.200 -0.233 0.000 1.094 119 S HN 0.463 nan 8.310 nan 0.000 0.474 120 E N 0.809 120.822 120.200 -0.313 0.000 2.343 120 E HA 0.514 4.864 4.350 -0.000 0.000 0.269 120 E C -1.336 174.964 176.600 -0.501 0.000 1.047 120 E CA -0.056 56.194 56.400 -0.250 0.000 0.874 120 E CB 0.759 30.379 29.700 -0.134 0.000 1.033 120 E HN 0.382 nan 8.360 nan 0.000 0.409 121 F N 0.195 120.141 119.950 -0.006 0.000 2.599 121 F HA 0.281 4.808 4.527 -0.000 0.000 0.311 121 F C -0.435 175.362 175.800 -0.006 0.000 1.076 121 F CA -0.944 57.053 58.000 -0.004 0.000 0.937 121 F CB 1.490 40.484 39.000 -0.009 0.000 1.282 121 F HN 0.090 nan 8.300 nan 0.000 0.460 122 V N 3.234 123.276 119.914 0.212 0.000 2.370 122 V HA 0.262 4.381 4.120 -0.000 0.000 0.279 122 V C -0.219 175.933 176.094 0.097 0.000 1.029 122 V CA -0.970 61.396 62.300 0.111 0.000 0.870 122 V CB 1.273 33.141 31.823 0.074 0.000 0.984 122 V HN 0.526 nan 8.190 nan 0.000 0.451 123 V N 8.578 128.530 119.914 0.064 0.000 2.539 123 V HA 0.005 4.125 4.120 -0.000 0.000 0.300 123 V C -1.573 174.535 176.094 0.023 0.000 1.019 123 V CA -0.629 61.691 62.300 0.033 0.000 1.160 123 V CB -0.068 31.765 31.823 0.016 0.000 0.901 123 V HN 0.822 nan 8.190 nan 0.000 0.481 124 P HA -0.065 nan 4.420 nan 0.000 0.269 124 P C -0.301 177.005 177.300 0.010 0.000 1.185 124 P CA 0.012 63.122 63.100 0.017 0.000 0.769 124 P CB 0.138 31.847 31.700 0.015 0.000 0.809 125 D N 1.603 122.014 120.400 0.018 0.000 3.146 125 D HA -0.178 4.462 4.640 -0.000 0.000 0.205 125 D C 0.142 176.434 176.300 -0.013 0.000 1.060 125 D CA 0.916 54.922 54.000 0.009 0.000 0.765 125 D CB 0.036 40.849 40.800 0.022 0.000 1.160 125 D HN 0.161 nan 8.370 nan 0.000 0.523 126 L N 0.656 121.867 121.223 -0.020 0.000 2.946 126 L HA 0.381 4.721 4.340 -0.000 0.000 0.189 126 L C 1.128 177.967 176.870 -0.052 0.000 1.249 126 L CA -0.968 53.847 54.840 -0.041 0.000 1.098 126 L CB -0.298 41.742 42.059 -0.031 0.000 2.064 126 L HN 0.759 nan 8.230 nan 0.000 0.522 127 E N -0.323 119.841 120.200 -0.061 0.000 8.696 127 E HA -0.228 4.122 4.350 -0.000 0.000 0.467 127 E C -0.702 175.840 176.600 -0.096 0.000 1.149 127 E CA 0.205 56.566 56.400 -0.065 0.000 1.997 127 E CB 0.027 29.701 29.700 -0.042 0.000 1.008 127 E HN 0.546 nan 8.360 nan 0.000 0.278 128 L N -0.537 120.627 121.223 -0.098 0.000 3.717 128 L HA -0.159 4.181 4.340 -0.000 0.000 0.411 128 L C -1.867 174.868 176.870 -0.225 0.000 1.233 128 L CA 1.392 56.155 54.840 -0.128 0.000 0.917 128 L CB -1.943 40.051 42.059 -0.108 0.000 1.902 128 L HN 0.472 nan 8.230 nan 0.000 0.894 129 P HA 0.235 nan 4.420 nan 0.000 0.220 129 P C 1.273 178.378 177.300 -0.325 0.000 1.778 129 P CA 0.077 62.971 63.100 -0.343 0.000 0.912 129 P CB 0.586 32.152 31.700 -0.222 0.000 1.861 130 S N 0.945 116.446 115.700 -0.331 0.000 2.482 130 S HA -0.171 4.299 4.470 -0.000 0.000 0.226 130 S C 1.510 176.046 174.600 -0.107 0.000 1.048 130 S CA 1.462 59.562 58.200 -0.167 0.000 1.158 130 S CB -0.885 62.273 63.200 -0.070 0.000 1.130 130 S HN 0.601 nan 8.310 nan 0.000 0.413 131 W N 1.248 122.582 121.300 0.057 0.000 2.678 131 W HA 0.295 4.954 4.660 -0.000 0.000 0.256 131 W C 0.519 177.132 176.519 0.156 0.000 1.280 131 W CA -0.129 57.273 57.345 0.095 0.000 1.345 131 W CB -0.529 28.994 29.460 0.104 0.000 1.118 131 W HN 0.165 nan 8.180 nan 0.000 0.629 132 L N 4.834 125.717 121.223 -0.566 0.000 2.448 132 L HA 0.180 4.520 4.340 -0.000 0.000 0.278 132 L C 0.136 176.957 176.870 -0.082 0.000 1.201 132 L CA 1.329 55.903 54.840 -0.443 0.000 1.036 132 L CB -0.754 40.728 42.059 -0.962 0.000 1.325 132 L HN 0.032 nan 8.230 nan 0.000 0.441 133 T N -0.226 114.441 114.554 0.189 0.000 2.831 133 T HA 0.385 4.735 4.350 -0.000 0.000 0.287 133 T C 0.298 175.137 174.700 0.232 0.000 1.070 133 T CA -0.648 61.536 62.100 0.141 0.000 1.010 133 T CB 1.248 70.180 68.868 0.107 0.000 1.264 133 T HN 0.318 nan 8.240 nan 0.000 0.532 134 T N 1.140 115.779 114.554 0.142 0.000 2.946 134 T HA 0.519 4.869 4.350 -0.000 0.000 0.312 134 T C 0.624 175.409 174.700 0.142 0.000 1.066 134 T CA 1.131 63.318 62.100 0.144 0.000 1.138 134 T CB -0.345 68.570 68.868 0.079 0.000 1.014 134 T HN 1.323 nan 8.240 nan 0.000 0.544 135 G N 2.787 111.681 108.800 0.156 0.000 2.369 135 G HA2 0.144 4.104 3.960 -0.000 0.000 0.293 135 G HA3 0.144 4.104 3.960 -0.000 0.000 0.293 135 G C -1.804 173.100 174.900 0.007 0.000 1.301 135 G CA -1.063 44.040 45.100 0.005 0.000 0.913 135 G HN 0.596 nan 8.290 nan 0.000 0.540 136 N N -0.111 118.489 118.700 -0.167 0.000 2.456 136 N HA 0.693 5.433 4.740 -0.000 0.000 0.288 136 N C -1.270 174.159 175.510 -0.135 0.000 1.059 136 N CA 0.026 53.064 53.050 -0.020 0.000 0.946 136 N CB 1.336 39.832 38.487 0.015 0.000 1.150 136 N HN 0.464 nan 8.380 nan 0.000 0.479 137 Y N -0.021 120.483 120.300 0.340 0.000 2.576 137 Y HA 0.538 5.088 4.550 -0.000 0.000 0.346 137 Y C 0.347 176.411 175.900 0.273 0.000 1.018 137 Y CA -1.139 57.185 58.100 0.375 0.000 1.050 137 Y CB 2.137 40.747 38.460 0.250 0.000 1.280 137 Y HN 0.391 nan 8.280 nan 0.000 0.474 138 R N 1.639 122.298 120.500 0.266 0.000 2.668 138 R HA 0.843 5.183 4.340 -0.000 0.000 0.272 138 R C -2.341 173.937 176.300 -0.037 0.000 1.019 138 R CA -0.802 55.269 56.100 -0.048 0.000 0.894 138 R CB 2.385 32.375 30.300 -0.517 0.000 1.228 138 R HN 0.823 nan 8.270 nan 0.000 0.460 139 I N 0.753 121.293 120.570 -0.050 0.000 2.686 139 I HA 0.376 4.545 4.170 -0.000 0.000 0.295 139 I C -1.340 174.734 176.117 -0.071 0.000 1.114 139 I CA -0.737 60.538 61.300 -0.043 0.000 1.038 139 I CB 2.492 40.497 38.000 0.007 0.000 1.238 139 I HN 0.889 nan 8.210 nan 0.000 0.420 140 E N 5.247 125.400 120.200 -0.078 0.000 2.199 140 E HA 0.400 4.750 4.350 -0.000 0.000 0.265 140 E C -1.761 174.799 176.600 -0.067 0.000 0.882 140 E CA -0.446 55.907 56.400 -0.078 0.000 0.759 140 E CB 1.826 31.469 29.700 -0.095 0.000 1.148 140 E HN 0.479 nan 8.360 nan 0.000 0.412 141 S N 3.868 119.529 115.700 -0.065 0.000 2.552 141 S HA 0.447 4.917 4.470 -0.000 0.000 0.314 141 S C -1.122 173.427 174.600 -0.086 0.000 1.099 141 S CA -0.570 57.583 58.200 -0.078 0.000 1.070 141 S CB 1.097 64.242 63.200 -0.091 0.000 0.998 141 S HN 0.330 nan 8.310 nan 0.000 0.474 142 V N 5.881 125.742 119.914 -0.088 0.000 2.459 142 V HA 0.576 4.696 4.120 -0.000 0.000 0.295 142 V C -0.420 175.614 176.094 -0.101 0.000 1.029 142 V CA -0.801 61.449 62.300 -0.083 0.000 0.874 142 V CB 1.411 33.194 31.823 -0.067 0.000 0.985 142 V HN 0.812 nan 8.190 nan 0.000 0.438 143 L N 5.456 126.618 121.223 -0.102 0.000 2.307 143 L HA 0.892 5.232 4.340 -0.000 0.000 0.284 143 L C 0.051 176.881 176.870 -0.067 0.000 1.023 143 L CA 0.594 55.367 54.840 -0.112 0.000 0.810 143 L CB 1.808 43.782 42.059 -0.142 0.000 1.231 143 L HN 0.904 nan 8.230 nan 0.000 0.423 144 S N 2.098 117.769 115.700 -0.048 0.000 2.625 144 S HA 0.820 5.290 4.470 -0.000 0.000 0.271 144 S C -0.985 173.615 174.600 -0.001 0.000 1.161 144 S CA -0.762 57.424 58.200 -0.023 0.000 0.820 144 S CB 1.575 64.760 63.200 -0.025 0.000 1.137 144 S HN 0.673 nan 8.310 nan 0.000 0.470 145 S N 0.208 115.914 115.700 0.009 0.000 2.668 145 S HA 0.622 5.092 4.470 -0.000 0.000 0.277 145 S C -0.249 174.364 174.600 0.022 0.000 1.170 145 S CA -0.076 58.140 58.200 0.026 0.000 0.994 145 S CB 0.867 64.089 63.200 0.038 0.000 1.051 145 S HN 1.632 nan 8.310 nan 0.000 0.484 146 S N 2.784 118.499 115.700 0.025 0.000 3.521 146 S HA -0.201 4.269 4.470 -0.000 0.000 0.362 146 S C 1.222 175.829 174.600 0.011 0.000 1.044 146 S CA 1.543 59.756 58.200 0.021 0.000 1.091 146 S CB -1.650 61.565 63.200 0.025 0.000 0.908 146 S HN 2.111 nan 8.310 nan 0.000 0.473 147 G N 0.153 108.956 108.800 0.005 0.000 2.225 147 G HA2 -0.330 3.629 3.960 -0.000 0.000 0.254 147 G HA3 -0.330 3.629 3.960 -0.000 0.000 0.254 147 G C -0.094 174.804 174.900 -0.003 0.000 0.988 147 G CA 0.628 45.727 45.100 -0.002 0.000 0.625 147 G HN 0.797 nan 8.290 nan 0.000 0.527 148 K N 0.775 121.175 120.400 0.001 0.000 2.276 148 K HA 0.520 4.840 4.320 -0.000 0.000 0.285 148 K C 0.638 177.235 176.600 -0.005 0.000 1.062 148 K CA -0.885 55.402 56.287 0.000 0.000 0.918 148 K CB 0.406 32.910 32.500 0.006 0.000 1.055 148 K HN 0.158 nan 8.250 nan 0.000 0.477 149 R N 4.560 125.054 120.500 -0.010 0.000 2.458 149 R HA 0.009 4.348 4.340 -0.000 0.000 0.303 149 R C 0.194 176.485 176.300 -0.015 0.000 1.013 149 R CA 0.606 56.695 56.100 -0.017 0.000 1.026 149 R CB 0.042 30.331 30.300 -0.018 0.000 0.948 149 R HN 0.798 nan 8.270 nan 0.000 0.417 150 L N 2.516 123.726 121.223 -0.023 0.000 2.425 150 L HA 0.428 4.768 4.340 -0.000 0.000 0.215 150 L C 1.069 177.919 176.870 -0.033 0.000 1.065 150 L CA 0.570 55.397 54.840 -0.022 0.000 0.842 150 L CB 0.314 42.358 42.059 -0.025 0.000 1.033 150 L HN 0.842 nan 8.230 nan 0.000 0.474 151 G N -1.607 107.165 108.800 -0.046 0.000 2.601 151 G HA2 0.446 4.406 3.960 -0.000 0.000 0.291 151 G HA3 0.446 4.406 3.960 -0.000 0.000 0.291 151 G C -2.282 172.586 174.900 -0.053 0.000 1.456 151 G CA -0.346 44.724 45.100 -0.048 0.000 0.804 151 G HN -0.126 nan 8.290 nan 0.000 0.499 152 c N 1.402 119.978 118.600 -0.039 0.000 2.832 152 c HA 0.731 5.301 4.570 -0.000 0.000 0.383 152 c C -0.774 173.307 174.090 -0.016 0.000 1.046 152 c CA -0.733 55.572 56.329 -0.039 0.000 1.242 152 c CB -0.462 42.027 42.510 -0.036 0.000 1.693 152 c HN 0.976 nan 8.230 nan 0.000 0.497 153 I N 2.485 123.042 120.570 -0.022 0.000 2.689 153 I HA 0.713 4.883 4.170 -0.000 0.000 0.299 153 I C -1.068 175.050 176.117 0.001 0.000 1.059 153 I CA -0.714 60.599 61.300 0.022 0.000 1.055 153 I CB 2.075 40.088 38.000 0.022 0.000 1.243 153 I HN 0.524 nan 8.210 nan 0.000 0.425 154 K N 5.632 126.047 120.400 0.024 0.000 2.345 154 K HA 0.740 5.060 4.320 -0.000 0.000 0.255 154 K C -1.321 175.281 176.600 0.003 0.000 0.934 154 K CA -0.573 55.697 56.287 -0.028 0.000 0.801 154 K CB 2.867 35.321 32.500 -0.078 0.000 1.137 154 K HN 0.561 nan 8.250 nan 0.000 0.424 155 I N 1.724 122.279 120.570 -0.026 0.000 2.582 155 I HA 0.461 4.630 4.170 -0.000 0.000 0.292 155 I C -0.903 175.182 176.117 -0.055 0.000 1.066 155 I CA -0.899 60.388 61.300 -0.023 0.000 1.053 155 I CB 2.194 40.234 38.000 0.068 0.000 1.241 155 I HN 0.649 nan 8.210 nan 0.000 0.421 156 A N 4.653 127.401 122.820 -0.119 0.000 2.342 156 A HA 0.991 5.311 4.320 -0.000 0.000 0.323 156 A C -0.843 176.795 177.584 0.090 0.000 1.125 156 A CA -0.405 51.618 52.037 -0.023 0.000 0.785 156 A CB 1.597 20.561 19.000 -0.060 0.000 1.221 156 A HN 0.884 nan 8.150 nan 0.000 0.463 157 A N 0.993 123.966 122.820 0.254 0.000 2.612 157 A HA 0.802 5.122 4.320 -0.000 0.000 0.293 157 A C -0.536 177.262 177.584 0.358 0.000 1.075 157 A CA -0.415 51.840 52.037 0.363 0.000 0.680 157 A CB 1.168 20.411 19.000 0.406 0.000 1.279 157 A HN 1.084 nan 8.150 nan 0.000 0.411 158 S N 0.371 116.257 115.700 0.310 0.000 2.472 158 S HA 0.737 5.207 4.470 -0.000 0.000 0.303 158 S C -0.660 174.093 174.600 0.255 0.000 1.099 158 S CA -0.426 57.948 58.200 0.290 0.000 1.077 158 S CB 0.910 64.232 63.200 0.203 0.000 1.031 158 S HN 0.540 nan 8.310 nan 0.000 0.487 159 L N 2.507 123.912 121.223 0.303 0.000 2.334 159 L HA 0.645 4.985 4.340 -0.000 0.000 0.273 159 L C -0.202 176.769 176.870 0.169 0.000 1.013 159 L CA -0.714 54.248 54.840 0.203 0.000 0.816 159 L CB 1.668 43.833 42.059 0.176 0.000 1.278 159 L HN 0.495 nan 8.230 nan 0.000 0.431 160 K N 1.211 121.674 120.400 0.106 0.000 2.545 160 K HA 0.577 4.896 4.320 -0.000 0.000 0.252 160 K C -0.314 176.318 176.600 0.054 0.000 0.948 160 K CA -0.455 55.879 56.287 0.079 0.000 0.827 160 K CB 1.809 34.347 32.500 0.064 0.000 1.128 160 K HN 0.723 nan 8.250 nan 0.000 0.429 161 G N 2.410 111.238 108.800 0.047 0.000 2.535 161 G HA2 0.783 4.743 3.960 -0.000 0.000 0.282 161 G HA3 0.783 4.743 3.960 -0.000 0.000 0.282 161 G C 0.283 175.194 174.900 0.019 0.000 1.350 161 G CA 0.143 45.258 45.100 0.025 0.000 1.039 161 G HN 1.441 nan 8.290 nan 0.000 0.509 162 I N 0.000 120.576 120.570 0.010 0.000 2.984 162 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 162 I CA 0.000 61.305 61.300 0.008 0.000 1.566 162 I CB 0.000 nan 38.000 nan 0.000 1.214 162 I HN 0.000 nan 8.210 nan 0.000 0.494