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 2oiw_1_C DATA FIRST_RESID 0 DATA SEQUENCE AXFTTVITPR VSETDGVGHI NNTTVPVWFE AGRHEIFKLF TPDLSFKRWR DATA SEQUENCE XVIIRXEVDY VNQXYYGQDV TVYTGIERIG NTSLTIYEEI HQNGVVCAKG DATA SEQUENCE RSVYVNFNFD TGRPEPIPDD IRVKLREHVW QPG 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.420 177.584 -0.274 0.000 1.274 0 A CA 0.000 51.910 52.037 -0.211 0.000 0.836 0 A CB 0.000 18.927 19.000 -0.122 0.000 0.831 3 T N 1.208 115.789 114.554 0.044 0.000 2.881 3 T HA 0.655 5.005 4.350 -0.000 0.000 0.291 3 T C -1.042 173.561 174.700 -0.162 0.000 0.990 3 T CA -0.661 61.338 62.100 -0.169 0.000 0.976 3 T CB 1.758 70.532 68.868 -0.156 0.000 0.970 3 T HN 0.546 nan 8.240 nan 0.000 0.438 4 T N 2.777 117.183 114.554 -0.246 0.000 2.890 4 T HA 0.478 4.828 4.350 -0.000 0.000 0.295 4 T C -0.205 174.338 174.700 -0.261 0.000 0.993 4 T CA -0.524 61.455 62.100 -0.201 0.000 0.979 4 T CB 1.206 69.981 68.868 -0.155 0.000 0.967 4 T HN 0.334 nan 8.240 nan 0.000 0.441 5 V N 5.167 124.947 119.914 -0.225 0.000 2.439 5 V HA 0.541 4.661 4.120 -0.000 0.000 0.282 5 V C -0.071 175.877 176.094 -0.243 0.000 1.039 5 V CA -0.624 61.536 62.300 -0.233 0.000 0.913 5 V CB 1.078 32.797 31.823 -0.174 0.000 0.983 5 V HN 0.781 nan 8.190 nan 0.000 0.460 6 I N 3.118 123.493 120.570 -0.326 0.000 2.545 6 I HA 0.378 4.548 4.170 -0.000 0.000 0.292 6 I C -0.039 175.876 176.117 -0.338 0.000 1.040 6 I CA -0.361 60.711 61.300 -0.379 0.000 1.068 6 I CB 2.517 40.120 38.000 -0.661 0.000 1.251 6 I HN 0.480 nan 8.210 nan 0.000 0.424 7 T N 6.385 120.814 114.554 -0.208 0.000 2.738 7 T HA 0.323 4.673 4.350 -0.000 0.000 0.298 7 T C -2.371 172.312 174.700 -0.029 0.000 0.962 7 T CA -1.175 60.856 62.100 -0.115 0.000 0.972 7 T CB 0.734 69.570 68.868 -0.052 0.000 0.928 7 T HN 0.241 nan 8.240 nan 0.000 0.474 8 P HA 0.237 nan 4.420 nan 0.000 0.268 8 P C -0.100 177.463 177.300 0.437 0.000 1.208 8 P CA -0.280 63.019 63.100 0.331 0.000 0.777 8 P CB 0.660 32.604 31.700 0.408 0.000 0.875 9 R N 0.886 121.636 120.500 0.416 0.000 2.778 9 R HA 0.335 4.675 4.340 -0.000 0.000 0.277 9 R C 1.149 177.442 176.300 -0.011 0.000 0.977 9 R CA -0.942 55.307 56.100 0.248 0.000 0.950 9 R CB 1.072 31.464 30.300 0.154 0.000 1.165 9 R HN 0.097 nan 8.270 nan 0.000 0.474 10 V N 0.850 120.532 119.914 -0.387 0.000 2.332 10 V HA -0.286 3.834 4.120 -0.000 0.000 0.248 10 V C 2.138 178.102 176.094 -0.217 0.000 1.055 10 V CA 2.564 64.525 62.300 -0.565 0.000 1.038 10 V CB -0.545 30.979 31.823 -0.497 0.000 0.651 10 V HN 0.991 nan 8.190 nan 0.000 0.450 11 S N -0.212 115.419 115.700 -0.114 0.000 2.507 11 S HA -0.164 4.306 4.470 -0.000 0.000 0.235 11 S C 1.492 176.065 174.600 -0.046 0.000 0.988 11 S CA 1.372 59.534 58.200 -0.063 0.000 0.944 11 S CB -0.452 62.728 63.200 -0.033 0.000 0.762 11 S HN 0.769 nan 8.310 nan 0.000 0.526 12 E N 1.585 121.771 120.200 -0.023 0.000 2.479 12 E HA 0.076 4.426 4.350 -0.000 0.000 0.193 12 E C 0.751 177.321 176.600 -0.051 0.000 1.049 12 E CA 0.439 56.816 56.400 -0.037 0.000 0.870 12 E CB 0.355 30.068 29.700 0.022 0.000 0.944 12 E HN 0.792 nan 8.360 nan 0.000 0.492 13 T N -0.458 114.079 114.554 -0.029 0.000 2.849 13 T HA 0.305 4.655 4.350 -0.000 0.000 0.276 13 T C -0.025 174.655 174.700 -0.033 0.000 0.971 13 T CA -0.889 61.208 62.100 -0.006 0.000 0.949 13 T CB 1.393 70.270 68.868 0.016 0.000 1.093 13 T HN -0.057 nan 8.240 nan 0.000 0.545 14 D N -2.020 118.362 120.400 -0.031 0.000 2.714 14 D HA 0.462 5.102 4.640 -0.000 0.000 0.278 14 D C 1.395 177.646 176.300 -0.082 0.000 1.102 14 D CA -0.546 53.420 54.000 -0.056 0.000 1.108 14 D CB 0.256 41.025 40.800 -0.051 0.000 1.444 14 D HN 0.660 nan 8.370 nan 0.000 0.568 15 G N -0.884 107.868 108.800 -0.080 0.000 2.501 15 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.220 15 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.220 15 G C 1.193 176.024 174.900 -0.114 0.000 1.114 15 G CA 0.912 45.965 45.100 -0.079 0.000 0.757 15 G HN 0.309 nan 8.290 nan 0.000 0.559 16 V N 0.153 119.946 119.914 -0.201 0.000 2.809 16 V HA 0.247 4.367 4.120 -0.000 0.000 0.256 16 V C 2.322 178.237 176.094 -0.297 0.000 1.080 16 V CA 1.437 63.553 62.300 -0.306 0.000 1.102 16 V CB -0.687 30.810 31.823 -0.544 0.000 0.705 16 V HN 0.765 nan 8.190 nan 0.000 0.475 17 G N -0.164 108.500 108.800 -0.227 0.000 2.201 17 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.212 17 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.212 17 G C 0.214 175.193 174.900 0.131 0.000 0.994 17 G CA 0.107 45.192 45.100 -0.024 0.000 0.644 17 G HN 0.814 nan 8.290 nan 0.000 0.508 18 H N -0.668 118.451 119.070 0.082 0.000 2.713 18 H HA 0.762 5.318 4.556 -0.000 0.000 0.340 18 H C 0.138 175.407 175.328 -0.099 0.000 1.271 18 H CA -1.421 54.576 56.048 -0.086 0.000 1.306 18 H CB 1.272 30.836 29.762 -0.331 0.000 1.839 18 H HN -0.036 nan 8.280 nan 0.000 0.627 19 I N 2.194 122.798 120.570 0.056 0.000 2.683 19 I HA -0.138 4.032 4.170 -0.000 0.000 0.286 19 I C 1.020 177.111 176.117 -0.042 0.000 1.175 19 I CA 0.350 61.633 61.300 -0.028 0.000 1.429 19 I CB -0.330 37.600 38.000 -0.117 0.000 1.371 19 I HN 0.657 nan 8.210 nan 0.000 0.569 20 N N 5.000 123.655 118.700 -0.075 0.000 2.518 20 N HA -0.039 4.701 4.740 -0.000 0.000 0.266 20 N C 1.084 176.485 175.510 -0.180 0.000 1.196 20 N CA -0.181 52.818 53.050 -0.086 0.000 0.947 20 N CB 0.859 39.295 38.487 -0.086 0.000 1.098 20 N HN 0.632 nan 8.380 nan 0.000 0.450 21 N N 1.237 119.810 118.700 -0.212 0.000 2.272 21 N HA -0.231 4.509 4.740 -0.000 0.000 0.185 21 N C 1.373 176.842 175.510 -0.068 0.000 1.014 21 N CA 2.228 55.128 53.050 -0.250 0.000 0.870 21 N CB -0.333 37.831 38.487 -0.539 0.000 0.975 21 N HN 0.634 nan 8.380 nan 0.000 0.433 22 T N -4.947 109.545 114.554 -0.103 0.000 3.085 22 T HA 0.022 4.372 4.350 -0.000 0.000 0.263 22 T C 1.592 176.207 174.700 -0.141 0.000 1.127 22 T CA 1.056 63.112 62.100 -0.072 0.000 1.103 22 T CB -0.698 68.132 68.868 -0.063 0.000 0.921 22 T HN 0.161 nan 8.240 nan 0.000 0.510 23 T N 1.602 115.993 114.554 -0.272 0.000 2.951 23 T HA 0.047 4.397 4.350 -0.000 0.000 0.268 23 T C 2.035 176.344 174.700 -0.653 0.000 1.073 23 T CA 0.712 62.491 62.100 -0.534 0.000 1.134 23 T CB -0.356 68.045 68.868 -0.778 0.000 0.884 23 T HN 0.258 nan 8.240 nan 0.000 0.479 24 V N 2.309 121.974 119.914 -0.415 0.000 2.295 24 V HA -0.103 4.017 4.120 -0.000 0.000 0.246 24 V C -0.542 175.420 176.094 -0.220 0.000 1.049 24 V CA 1.700 63.779 62.300 -0.369 0.000 1.024 24 V CB -1.389 30.304 31.823 -0.216 0.000 0.648 24 V HN 0.350 nan 8.190 nan 0.000 0.447 25 P HA -0.091 nan 4.420 nan 0.000 0.219 25 P C 1.839 179.239 177.300 0.167 0.000 1.146 25 P CA 1.100 64.305 63.100 0.176 0.000 0.808 25 P CB -0.041 31.744 31.700 0.143 0.000 0.779 26 V N -1.610 118.331 119.914 0.045 0.000 2.358 26 V HA -0.170 3.950 4.120 -0.000 0.000 0.246 26 V C 2.058 178.303 176.094 0.253 0.000 1.047 26 V CA 1.509 63.870 62.300 0.102 0.000 1.035 26 V CB -1.236 30.585 31.823 -0.003 0.000 0.658 26 V HN 0.114 nan 8.190 nan 0.000 0.452 27 W N -0.649 120.649 121.300 -0.003 0.000 2.381 27 W HA -0.001 4.658 4.660 -0.000 0.000 0.301 27 W C 2.382 178.921 176.519 0.032 0.000 1.205 27 W CA 0.280 57.599 57.345 -0.044 0.000 1.285 27 W CB -1.390 27.973 29.460 -0.162 0.000 1.133 27 W HN 0.250 nan 8.180 nan 0.000 0.521 28 F N 0.772 120.884 119.950 0.270 0.000 2.126 28 F HA -0.203 4.324 4.527 -0.000 0.000 0.299 28 F C 2.413 178.303 175.800 0.151 0.000 1.096 28 F CA 1.676 59.775 58.000 0.165 0.000 1.255 28 F CB -1.362 37.712 39.000 0.123 0.000 0.997 28 F HN 0.034 nan 8.300 nan 0.000 0.479 29 E N 0.046 120.481 120.200 0.392 0.000 2.153 29 E HA -0.184 4.166 4.350 -0.000 0.000 0.194 29 E C 2.295 179.052 176.600 0.262 0.000 0.988 29 E CA 0.939 57.553 56.400 0.355 0.000 0.811 29 E CB -0.129 29.815 29.700 0.406 0.000 0.746 29 E HN 0.298 nan 8.360 nan 0.000 0.466 30 A N 0.667 123.631 122.820 0.240 0.000 1.933 30 A HA -0.076 4.244 4.320 -0.000 0.000 0.218 30 A C 2.361 179.978 177.584 0.055 0.000 1.175 30 A CA 1.526 53.654 52.037 0.152 0.000 0.628 30 A CB -0.922 18.151 19.000 0.122 0.000 0.814 30 A HN 0.425 nan 8.150 nan 0.000 0.444 31 G N -0.949 107.895 108.800 0.074 0.000 2.534 31 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.217 31 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.217 31 G C 1.582 176.430 174.900 -0.087 0.000 1.128 31 G CA 0.525 45.639 45.100 0.023 0.000 0.784 31 G HN 0.554 nan 8.290 nan 0.000 0.542 32 R N -0.884 119.497 120.500 -0.198 0.000 2.313 32 R HA 0.096 4.436 4.340 -0.000 0.000 0.199 32 R C 1.900 177.667 176.300 -0.889 0.000 0.958 32 R CA 0.304 56.066 56.100 -0.563 0.000 1.047 32 R CB -0.241 29.585 30.300 -0.791 0.000 0.955 32 R HN 0.555 nan 8.270 nan 0.000 0.481 33 H N 1.590 120.312 119.070 -0.579 0.000 2.289 33 H HA -0.163 4.393 4.556 -0.000 0.000 0.294 33 H C 1.624 176.723 175.328 -0.380 0.000 1.095 33 H CA 1.954 57.806 56.048 -0.326 0.000 1.256 33 H CB 0.290 29.968 29.762 -0.142 0.000 1.359 33 H HN 0.053 nan 8.280 nan 0.000 0.487 34 E N -0.031 119.831 120.200 -0.562 0.000 2.204 34 E HA -0.093 4.257 4.350 -0.000 0.000 0.194 34 E C 2.516 178.681 176.600 -0.725 0.000 0.989 34 E CA 0.915 56.838 56.400 -0.796 0.000 0.824 34 E CB 0.021 28.875 29.700 -1.410 0.000 0.756 34 E HN 0.632 nan 8.360 nan 0.000 0.477 35 I N 0.359 120.532 120.570 -0.662 0.000 2.233 35 I HA -0.236 3.934 4.170 -0.000 0.000 0.243 35 I C 2.022 178.098 176.117 -0.069 0.000 1.093 35 I CA 0.732 61.870 61.300 -0.270 0.000 1.380 35 I CB -0.316 37.567 38.000 -0.195 0.000 1.067 35 I HN -0.034 nan 8.210 nan 0.000 0.413 36 F N 1.466 121.285 119.950 -0.219 0.000 2.154 36 F HA -0.251 4.276 4.527 -0.000 0.000 0.301 36 F C 2.463 178.099 175.800 -0.274 0.000 1.087 36 F CA 1.295 59.116 58.000 -0.300 0.000 1.274 36 F CB -1.145 37.703 39.000 -0.252 0.000 1.009 36 F HN -0.003 nan 8.300 nan 0.000 0.485 37 K N 0.115 120.443 120.400 -0.119 0.000 2.148 37 K HA -0.096 4.224 4.320 -0.000 0.000 0.204 37 K C 2.096 178.640 176.600 -0.093 0.000 1.050 37 K CA 0.663 56.858 56.287 -0.154 0.000 0.942 37 K CB -0.249 32.108 32.500 -0.239 0.000 0.724 37 K HN 0.261 nan 8.250 nan 0.000 0.446 38 L N -0.483 120.697 121.223 -0.071 0.000 2.046 38 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 38 L C 2.064 178.842 176.870 -0.153 0.000 1.077 38 L CA 1.294 56.084 54.840 -0.084 0.000 0.747 38 L CB -0.433 41.587 42.059 -0.064 0.000 0.896 38 L HN 0.114 nan 8.230 nan 0.000 0.432 39 F N -0.310 119.564 119.950 -0.126 0.000 2.146 39 F HA -0.094 4.433 4.527 -0.000 0.000 0.298 39 F C 1.052 176.744 175.800 -0.180 0.000 1.096 39 F CA 0.920 58.828 58.000 -0.154 0.000 1.275 39 F CB -0.034 38.834 39.000 -0.221 0.000 1.008 39 F HN -0.095 nan 8.300 nan 0.000 0.480 40 T N 0.571 115.098 114.554 -0.045 0.000 3.198 40 T HA 0.192 4.542 4.350 -0.000 0.000 0.352 40 T C -2.059 172.589 174.700 -0.086 0.000 1.197 40 T CA -0.987 61.052 62.100 -0.103 0.000 1.427 40 T CB 1.341 70.050 68.868 -0.265 0.000 0.983 40 T HN -0.251 nan 8.240 nan 0.000 0.560 41 P HA -0.174 nan 4.420 nan 0.000 0.216 41 P C 1.209 178.482 177.300 -0.045 0.000 1.154 41 P CA 1.384 64.453 63.100 -0.052 0.000 0.865 41 P CB 0.163 31.843 31.700 -0.034 0.000 0.789 42 D N -1.376 119.006 120.400 -0.031 0.000 2.340 42 D HA 0.002 4.642 4.640 -0.000 0.000 0.217 42 D C 0.678 176.962 176.300 -0.026 0.000 1.081 42 D CA -0.186 53.802 54.000 -0.020 0.000 0.842 42 D CB -0.895 39.900 40.800 -0.007 0.000 0.934 42 D HN 0.112 nan 8.370 nan 0.000 0.511 43 L N 0.093 121.297 121.223 -0.032 0.000 3.843 43 L HA -0.217 4.123 4.340 -0.000 0.000 0.411 43 L C 0.291 177.093 176.870 -0.114 0.000 1.205 43 L CA 0.365 55.203 54.840 -0.004 0.000 0.945 43 L CB -2.446 39.609 42.059 -0.007 0.000 1.929 43 L HN 0.180 nan 8.230 nan 0.000 0.934 44 S N -0.819 114.852 115.700 -0.048 0.000 2.528 44 S HA 0.412 4.882 4.470 -0.000 0.000 0.277 44 S C 0.956 175.550 174.600 -0.010 0.000 1.297 44 S CA -0.431 57.738 58.200 -0.052 0.000 1.052 44 S CB 0.577 63.790 63.200 0.021 0.000 0.917 44 S HN 0.236 nan 8.310 nan 0.000 0.492 45 F N 3.437 123.440 119.950 0.089 0.000 2.407 45 F HA 0.167 4.694 4.527 -0.000 0.000 0.299 45 F C 2.224 178.042 175.800 0.031 0.000 1.097 45 F CA 0.683 58.691 58.000 0.013 0.000 1.422 45 F CB -0.174 38.713 39.000 -0.188 0.000 1.067 45 F HN 0.607 nan 8.300 nan 0.000 0.539 46 K N 0.102 120.610 120.400 0.180 0.000 2.209 46 K HA -0.071 4.249 4.320 -0.000 0.000 0.204 46 K C 1.222 177.904 176.600 0.137 0.000 1.048 46 K CA 1.046 57.404 56.287 0.117 0.000 0.940 46 K CB -0.061 32.490 32.500 0.086 0.000 0.729 46 K HN 0.210 nan 8.250 nan 0.000 0.451 47 R N -0.589 120.009 120.500 0.162 0.000 2.633 47 R HA 0.085 4.425 4.340 -0.000 0.000 0.348 47 R C -0.301 176.128 176.300 0.215 0.000 1.100 47 R CA -0.430 55.767 56.100 0.161 0.000 1.068 47 R CB 0.261 30.619 30.300 0.096 0.000 1.351 47 R HN 0.175 nan 8.270 nan 0.000 0.575 48 W N 2.052 123.386 121.300 0.058 0.000 2.170 48 W HA 0.097 4.757 4.660 -0.000 0.000 0.342 48 W C 0.033 176.729 176.519 0.296 0.000 1.294 48 W CA 0.679 58.080 57.345 0.092 0.000 1.246 48 W CB 0.566 30.058 29.460 0.054 0.000 1.156 48 W HN 0.091 nan 8.180 nan 0.000 0.572 52 I N 5.267 125.623 120.570 -0.357 0.000 2.575 52 I HA 0.361 4.531 4.170 -0.000 0.000 0.285 52 I C 1.141 177.064 176.117 -0.323 0.000 1.085 52 I CA 0.223 61.087 61.300 -0.726 0.000 1.403 52 I CB 1.125 38.618 38.000 -0.845 0.000 1.409 52 I HN 0.822 nan 8.210 nan 0.000 0.557 53 I N 3.765 124.186 120.570 -0.249 0.000 4.244 53 I HA 0.429 4.599 4.170 -0.000 0.000 0.318 53 I C 0.608 176.667 176.117 -0.098 0.000 1.282 53 I CA -0.317 60.907 61.300 -0.128 0.000 1.276 53 I CB 0.288 38.250 38.000 -0.063 0.000 1.183 53 I HN 0.551 nan 8.210 nan 0.000 0.431 57 V N 1.703 121.618 119.914 0.003 0.000 2.577 57 V HA 0.362 4.482 4.120 -0.000 0.000 0.303 57 V C -0.931 175.094 176.094 -0.115 0.000 1.042 57 V CA -0.819 61.432 62.300 -0.083 0.000 0.872 57 V CB 1.853 33.556 31.823 -0.201 0.000 0.998 57 V HN 0.675 nan 8.190 nan 0.000 0.423 58 D N 3.537 123.868 120.400 -0.116 0.000 2.280 58 D HA 0.344 4.983 4.640 -0.000 0.000 0.236 58 D C -1.080 175.134 176.300 -0.143 0.000 1.082 58 D CA -0.125 53.846 54.000 -0.048 0.000 0.834 58 D CB 1.781 42.595 40.800 0.022 0.000 1.100 58 D HN 0.465 nan 8.370 nan 0.000 0.486 59 Y N 1.410 121.734 120.300 0.040 0.000 2.477 59 Y HA 0.090 4.640 4.550 -0.000 0.000 0.349 59 Y C 1.401 177.303 175.900 0.005 0.000 0.977 59 Y CA -0.489 57.615 58.100 0.007 0.000 1.214 59 Y CB 1.049 39.486 38.460 -0.038 0.000 1.124 59 Y HN 0.168 nan 8.280 nan 0.000 0.521 60 V N 1.971 121.950 119.914 0.107 0.000 2.521 60 V HA 0.030 4.150 4.120 -0.000 0.000 0.239 60 V C 0.522 176.654 176.094 0.062 0.000 1.053 60 V CA 0.744 63.087 62.300 0.073 0.000 1.073 60 V CB -0.051 31.802 31.823 0.051 0.000 0.746 60 V HN 0.652 nan 8.190 nan 0.000 0.476 61 N N -0.191 118.542 118.700 0.055 0.000 2.262 61 N HA 0.367 5.107 4.740 -0.000 0.000 0.295 61 N C -0.927 174.586 175.510 0.004 0.000 1.161 61 N CA -0.602 52.474 53.050 0.042 0.000 0.767 61 N CB 1.912 40.431 38.487 0.054 0.000 1.499 61 N HN 0.128 nan 8.380 nan 0.000 0.476 65 Y N 1.891 122.354 120.300 0.272 0.000 2.610 65 Y HA 0.391 4.941 4.550 -0.000 0.000 0.332 65 Y C 1.065 177.066 175.900 0.167 0.000 1.201 65 Y CA 1.755 59.974 58.100 0.198 0.000 1.465 65 Y CB 0.576 39.130 38.460 0.157 0.000 1.283 65 Y HN 0.854 nan 8.280 nan 0.000 0.563 66 G N 3.608 112.043 108.800 -0.608 0.000 2.211 66 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.201 66 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.201 66 G C -0.197 174.566 174.900 -0.228 0.000 0.997 66 G CA -0.003 44.768 45.100 -0.549 0.000 0.652 66 G HN 0.706 nan 8.290 nan 0.000 0.500 67 Q N 0.509 120.241 119.800 -0.112 0.000 2.359 67 Q HA 0.426 4.766 4.340 -0.000 0.000 0.274 67 Q C -1.332 174.633 176.000 -0.057 0.000 1.074 67 Q CA -0.854 54.916 55.803 -0.057 0.000 0.810 67 Q CB 1.684 30.424 28.738 0.004 0.000 1.342 67 Q HN 0.205 nan 8.270 nan 0.000 0.427 68 D N 1.118 121.473 120.400 -0.076 0.000 2.368 68 D HA 0.214 4.853 4.640 -0.000 0.000 0.240 68 D C -0.219 176.009 176.300 -0.120 0.000 1.169 68 D CA 0.186 54.115 54.000 -0.118 0.000 0.906 68 D CB 0.995 41.726 40.800 -0.115 0.000 1.187 68 D HN 0.308 nan 8.370 nan 0.000 0.435 69 V N -1.735 118.042 119.914 -0.227 0.000 2.864 69 V HA 0.774 4.894 4.120 -0.000 0.000 0.314 69 V C -0.259 175.685 176.094 -0.250 0.000 1.073 69 V CA -0.633 61.536 62.300 -0.218 0.000 0.956 69 V CB 2.087 33.684 31.823 -0.376 0.000 1.023 69 V HN 0.440 nan 8.190 nan 0.000 0.435 70 T N 2.837 117.289 114.554 -0.170 0.000 2.812 70 T HA 0.626 4.976 4.350 -0.000 0.000 0.282 70 T C -0.433 174.051 174.700 -0.361 0.000 0.990 70 T CA -0.408 61.499 62.100 -0.321 0.000 0.960 70 T CB 1.472 70.097 68.868 -0.406 0.000 0.948 70 T HN 0.756 nan 8.240 nan 0.000 0.438 71 V N 4.084 123.766 119.914 -0.387 0.000 2.383 71 V HA 0.380 4.500 4.120 -0.000 0.000 0.275 71 V C -0.997 174.874 176.094 -0.371 0.000 1.036 71 V CA -0.834 61.346 62.300 -0.201 0.000 0.889 71 V CB 0.016 31.818 31.823 -0.035 0.000 0.985 71 V HN 0.780 nan 8.190 nan 0.000 0.459 72 Y N 2.328 122.661 120.300 0.055 0.000 2.331 72 Y HA 0.643 5.193 4.550 -0.000 0.000 0.338 72 Y C 0.649 176.662 175.900 0.187 0.000 0.992 72 Y CA -0.555 57.542 58.100 -0.005 0.000 1.121 72 Y CB 1.968 40.362 38.460 -0.110 0.000 1.184 72 Y HN 0.589 nan 8.280 nan 0.000 0.469 73 T N 2.209 116.930 114.554 0.278 0.000 2.928 73 T HA 0.753 5.103 4.350 -0.000 0.000 0.296 73 T C -0.133 174.800 174.700 0.390 0.000 1.000 73 T CA -0.949 61.356 62.100 0.341 0.000 0.989 73 T CB 1.632 70.645 68.868 0.241 0.000 1.005 73 T HN 0.898 nan 8.240 nan 0.000 0.442 74 G N 1.298 110.429 108.800 0.553 0.000 2.695 74 G HA2 0.704 4.664 3.960 -0.000 0.000 0.290 74 G HA3 0.704 4.664 3.960 -0.000 0.000 0.290 74 G C -1.396 173.747 174.900 0.405 0.000 1.410 74 G CA -0.828 44.573 45.100 0.503 0.000 0.844 74 G HN 0.757 nan 8.290 nan 0.000 0.478 75 I N 0.792 121.555 120.570 0.321 0.000 2.312 75 I HA 0.213 4.383 4.170 -0.000 0.000 0.291 75 I C 1.281 177.515 176.117 0.195 0.000 1.031 75 I CA -0.152 61.293 61.300 0.241 0.000 1.293 75 I CB 2.014 40.144 38.000 0.216 0.000 1.403 75 I HN 0.852 nan 8.210 nan 0.000 0.484 76 E N 7.225 127.516 120.200 0.153 0.000 2.190 76 E HA 0.033 4.383 4.350 -0.000 0.000 0.191 76 E C 0.444 177.075 176.600 0.051 0.000 0.978 76 E CA 0.243 56.686 56.400 0.072 0.000 0.839 76 E CB 0.567 30.290 29.700 0.038 0.000 0.787 76 E HN 0.662 nan 8.360 nan 0.000 0.473 77 R N -0.137 120.409 120.500 0.076 0.000 2.594 77 R HA 0.344 4.684 4.340 -0.000 0.000 0.265 77 R C -1.754 174.598 176.300 0.087 0.000 1.070 77 R CA -0.656 55.482 56.100 0.063 0.000 0.909 77 R CB 0.629 30.954 30.300 0.041 0.000 1.243 77 R HN -0.062 nan 8.270 nan 0.000 0.455 78 I N 3.290 123.906 120.570 0.076 0.000 2.354 78 I HA 0.415 4.585 4.170 -0.000 0.000 0.286 78 I C 0.715 176.875 176.117 0.072 0.000 1.007 78 I CA -0.625 60.728 61.300 0.089 0.000 1.167 78 I CB 1.775 39.821 38.000 0.077 0.000 1.320 78 I HN 0.885 nan 8.210 nan 0.000 0.458 79 G N 3.493 112.342 108.800 0.082 0.000 2.543 79 G HA2 0.040 4.000 3.960 -0.000 0.000 0.267 79 G HA3 0.040 4.000 3.960 -0.000 0.000 0.267 79 G C 0.541 175.481 174.900 0.067 0.000 1.406 79 G CA -0.183 44.956 45.100 0.066 0.000 1.048 79 G HN 0.575 nan 8.290 nan 0.000 0.548 80 N N -1.137 117.597 118.700 0.057 0.000 2.132 80 N HA -0.111 4.629 4.740 -0.000 0.000 0.187 80 N C 2.191 177.743 175.510 0.070 0.000 1.038 80 N CA 2.606 55.687 53.050 0.052 0.000 0.846 80 N CB -0.187 38.323 38.487 0.038 0.000 1.012 80 N HN 0.443 nan 8.380 nan 0.000 0.429 81 T N -3.144 111.456 114.554 0.076 0.000 3.023 81 T HA 0.280 4.630 4.350 -0.000 0.000 0.253 81 T C 0.516 175.291 174.700 0.125 0.000 1.038 81 T CA 0.055 62.211 62.100 0.092 0.000 0.962 81 T CB -0.374 68.535 68.868 0.068 0.000 1.018 81 T HN 0.249 nan 8.240 nan 0.000 0.521 82 S N 1.411 117.186 115.700 0.124 0.000 2.632 82 S HA 0.836 5.306 4.470 -0.000 0.000 0.289 82 S C -0.960 173.736 174.600 0.160 0.000 1.115 82 S CA -1.092 57.191 58.200 0.139 0.000 0.889 82 S CB 2.040 65.303 63.200 0.105 0.000 1.116 82 S HN 0.761 nan 8.310 nan 0.000 0.486 83 L N -1.394 119.938 121.223 0.183 0.000 2.434 83 L HA 0.844 5.184 4.340 -0.000 0.000 0.260 83 L C -1.169 175.807 176.870 0.176 0.000 0.983 83 L CA -0.794 54.156 54.840 0.183 0.000 0.820 83 L CB 1.996 44.198 42.059 0.237 0.000 1.361 83 L HN 0.597 nan 8.230 nan 0.000 0.410 84 T N 3.295 117.936 114.554 0.145 0.000 2.771 84 T HA 0.633 4.983 4.350 -0.000 0.000 0.281 84 T C -0.111 174.679 174.700 0.150 0.000 0.982 84 T CA -0.130 62.049 62.100 0.133 0.000 0.978 84 T CB 1.144 70.066 68.868 0.090 0.000 0.930 84 T HN 0.425 nan 8.240 nan 0.000 0.447 85 I N 3.245 123.908 120.570 0.156 0.000 2.377 85 I HA 0.385 4.555 4.170 -0.000 0.000 0.293 85 I C -0.834 175.354 176.117 0.118 0.000 0.987 85 I CA -1.019 60.372 61.300 0.153 0.000 1.185 85 I CB 1.156 39.238 38.000 0.136 0.000 1.341 85 I HN 0.584 nan 8.210 nan 0.000 0.455 86 Y N 6.928 127.244 120.300 0.027 0.000 2.377 86 Y HA 0.493 5.043 4.550 -0.000 0.000 0.339 86 Y C -0.552 175.380 175.900 0.053 0.000 1.011 86 Y CA -0.584 57.479 58.100 -0.062 0.000 1.093 86 Y CB 1.128 39.466 38.460 -0.204 0.000 1.201 86 Y HN 0.594 nan 8.280 nan 0.000 0.455 87 E N 4.132 123.778 120.200 -0.924 0.000 2.366 87 E HA 0.509 4.859 4.350 -0.000 0.000 0.278 87 E C -1.769 174.609 176.600 -0.370 0.000 0.923 87 E CA -1.102 55.039 56.400 -0.432 0.000 0.761 87 E CB 2.788 32.192 29.700 -0.492 0.000 1.231 87 E HN 0.676 nan 8.360 nan 0.000 0.443 88 E N 1.647 122.014 120.200 0.278 0.000 2.367 88 E HA 0.545 4.895 4.350 -0.000 0.000 0.273 88 E C -0.826 176.147 176.600 0.623 0.000 0.903 88 E CA -0.893 55.790 56.400 0.472 0.000 0.764 88 E CB 2.625 32.665 29.700 0.567 0.000 1.252 88 E HN 0.399 nan 8.360 nan 0.000 0.446 89 I N 2.049 122.921 120.570 0.503 0.000 2.466 89 I HA 0.328 4.498 4.170 -0.000 0.000 0.289 89 I C -0.959 175.427 176.117 0.448 0.000 1.026 89 I CA -0.807 60.707 61.300 0.358 0.000 1.078 89 I CB 1.243 39.300 38.000 0.095 0.000 1.249 89 I HN 0.381 nan 8.210 nan 0.000 0.429 90 H N 4.266 123.441 119.070 0.176 0.000 2.492 90 H HA 0.587 5.142 4.556 -0.000 0.000 0.345 90 H C -0.837 174.544 175.328 0.089 0.000 1.136 90 H CA -0.602 55.550 56.048 0.172 0.000 1.202 90 H CB 1.787 31.719 29.762 0.283 0.000 1.524 90 H HN 0.490 nan 8.280 nan 0.000 0.506 91 Q N 1.684 121.589 119.800 0.175 0.000 2.315 91 Q HA 0.256 4.596 4.340 -0.000 0.000 0.273 91 Q C -0.635 175.430 176.000 0.109 0.000 1.053 91 Q CA -0.727 55.148 55.803 0.120 0.000 0.817 91 Q CB 1.290 30.096 28.738 0.113 0.000 1.326 91 Q HN 0.746 nan 8.270 nan 0.000 0.423 92 N N 2.112 120.867 118.700 0.091 0.000 2.725 92 N HA -0.222 4.518 4.740 -0.000 0.000 0.249 92 N C 0.316 175.875 175.510 0.081 0.000 1.103 92 N CA 2.093 55.188 53.050 0.076 0.000 0.707 92 N CB -1.194 37.339 38.487 0.075 0.000 1.043 92 N HN 1.096 nan 8.380 nan 0.000 0.553 93 G N -2.770 106.098 108.800 0.113 0.000 2.155 93 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.257 93 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.257 93 G C -0.068 174.884 174.900 0.086 0.000 0.983 93 G CA 0.463 45.640 45.100 0.128 0.000 0.676 93 G HN 0.839 nan 8.290 nan 0.000 0.528 94 V N 0.445 120.383 119.914 0.039 0.000 2.540 94 V HA 0.606 4.726 4.120 -0.000 0.000 0.302 94 V C 0.740 176.726 176.094 -0.180 0.000 1.035 94 V CA -0.548 61.724 62.300 -0.046 0.000 0.873 94 V CB 1.886 33.714 31.823 0.010 0.000 0.992 94 V HN 0.553 nan 8.190 nan 0.000 0.428 95 V N 5.362 125.058 119.914 -0.362 0.000 2.493 95 V HA 0.017 4.137 4.120 -0.000 0.000 0.292 95 V C 0.863 176.906 176.094 -0.085 0.000 1.016 95 V CA 0.772 62.837 62.300 -0.391 0.000 1.097 95 V CB 0.554 32.185 31.823 -0.320 0.000 0.947 95 V HN 1.172 nan 8.190 nan 0.000 0.479 96 C N 5.531 124.833 119.300 0.004 0.000 3.188 96 C HA 0.741 5.201 4.460 -0.000 0.000 0.315 96 C C 0.831 175.854 174.990 0.055 0.000 1.285 96 C CA 0.132 59.177 59.018 0.045 0.000 1.729 96 C CB -0.825 26.954 27.740 0.066 0.000 2.257 96 C HN 1.036 nan 8.230 nan 0.000 0.645 97 A N 0.512 123.376 122.820 0.074 0.000 2.547 97 A HA 0.734 5.054 4.320 -0.000 0.000 0.297 97 A C -1.454 176.249 177.584 0.197 0.000 1.056 97 A CA -0.434 51.633 52.037 0.049 0.000 0.688 97 A CB 1.045 19.988 19.000 -0.094 0.000 1.282 97 A HN 0.330 nan 8.150 nan 0.000 0.400 98 K N 0.319 120.811 120.400 0.153 0.000 2.371 98 K HA 0.711 5.031 4.320 -0.000 0.000 0.251 98 K C -0.193 176.411 176.600 0.007 0.000 0.934 98 K CA -0.418 55.931 56.287 0.103 0.000 0.798 98 K CB 2.706 35.268 32.500 0.103 0.000 1.204 98 K HN 1.050 nan 8.250 nan 0.000 0.427 99 G N 1.231 109.841 108.800 -0.317 0.000 2.659 99 G HA2 0.619 4.579 3.960 -0.000 0.000 0.296 99 G HA3 0.619 4.579 3.960 -0.000 0.000 0.296 99 G C -1.658 173.002 174.900 -0.401 0.000 1.369 99 G CA -0.619 44.201 45.100 -0.466 0.000 0.937 99 G HN 0.437 nan 8.290 nan 0.000 0.485 100 R N 0.103 120.483 120.500 -0.200 0.000 2.538 100 R HA 0.626 4.966 4.340 -0.000 0.000 0.292 100 R C -0.620 175.644 176.300 -0.059 0.000 1.008 100 R CA -0.450 55.608 56.100 -0.070 0.000 0.896 100 R CB 1.748 32.068 30.300 0.034 0.000 1.187 100 R HN 0.777 nan 8.270 nan 0.000 0.440 101 S N 1.549 117.240 115.700 -0.014 0.000 2.542 101 S HA 0.635 5.105 4.470 -0.000 0.000 0.293 101 S C -0.857 173.805 174.600 0.102 0.000 1.089 101 S CA -0.774 57.447 58.200 0.035 0.000 0.961 101 S CB 2.217 65.468 63.200 0.085 0.000 1.062 101 S HN 0.215 nan 8.310 nan 0.000 0.483 102 V N 2.841 122.782 119.914 0.045 0.000 2.409 102 V HA 0.488 4.608 4.120 -0.000 0.000 0.291 102 V C -1.416 174.689 176.094 0.018 0.000 1.020 102 V CA -0.531 61.816 62.300 0.077 0.000 0.848 102 V CB 0.374 32.219 31.823 0.037 0.000 0.990 102 V HN 0.913 nan 8.190 nan 0.000 0.430 103 Y N 2.927 123.251 120.300 0.041 0.000 2.487 103 Y HA 0.733 5.283 4.550 -0.000 0.000 0.337 103 Y C 0.270 176.175 175.900 0.009 0.000 1.076 103 Y CA -0.800 57.311 58.100 0.018 0.000 1.115 103 Y CB 2.277 40.734 38.460 -0.005 0.000 1.235 103 Y HN 0.558 nan 8.280 nan 0.000 0.468 104 V N -0.163 119.845 119.914 0.156 0.000 2.815 104 V HA 0.557 4.677 4.120 -0.000 0.000 0.314 104 V C -0.617 175.535 176.094 0.097 0.000 1.064 104 V CA -1.202 61.176 62.300 0.129 0.000 0.952 104 V CB 1.778 33.683 31.823 0.137 0.000 1.020 104 V HN 0.786 nan 8.190 nan 0.000 0.439 105 N N 2.270 121.031 118.700 0.101 0.000 2.420 105 N HA 0.343 5.083 4.740 -0.000 0.000 0.262 105 N C -1.295 174.290 175.510 0.125 0.000 1.144 105 N CA 0.023 53.135 53.050 0.102 0.000 0.952 105 N CB 0.380 38.999 38.487 0.220 0.000 1.081 105 N HN 0.759 nan 8.380 nan 0.000 0.480 106 F N 3.300 123.190 119.950 -0.100 0.000 2.520 106 F HA 0.451 4.978 4.527 -0.000 0.000 0.322 106 F C -0.388 175.257 175.800 -0.258 0.000 1.103 106 F CA -1.048 56.806 58.000 -0.245 0.000 0.926 106 F CB 1.264 39.994 39.000 -0.449 0.000 1.154 106 F HN 0.408 nan 8.300 nan 0.000 0.453 107 N N 4.963 123.278 118.700 -0.641 0.000 2.437 107 N HA 0.184 4.924 4.740 -0.000 0.000 0.259 107 N C 0.099 175.352 175.510 -0.429 0.000 0.983 107 N CA -0.116 52.737 53.050 -0.329 0.000 0.937 107 N CB 0.590 38.937 38.487 -0.234 0.000 1.122 107 N HN 0.558 nan 8.380 nan 0.000 0.499 108 F N 0.918 120.906 119.950 0.063 0.000 2.416 108 F HA 0.064 4.591 4.527 -0.000 0.000 0.296 108 F C 1.829 177.668 175.800 0.066 0.000 1.099 108 F CA 0.302 58.398 58.000 0.161 0.000 1.427 108 F CB 0.317 39.461 39.000 0.240 0.000 1.079 108 F HN 0.416 nan 8.300 nan 0.000 0.536 109 D N -0.354 120.161 120.400 0.191 0.000 2.178 109 D HA -0.130 4.510 4.640 -0.000 0.000 0.201 109 D C 2.133 178.453 176.300 0.033 0.000 0.980 109 D CA 2.113 56.174 54.000 0.103 0.000 0.842 109 D CB -0.434 40.414 40.800 0.080 0.000 0.948 109 D HN 0.355 nan 8.370 nan 0.000 0.472 110 T N -3.949 110.581 114.554 -0.040 0.000 3.010 110 T HA 0.367 4.717 4.350 -0.000 0.000 0.257 110 T C 1.525 176.138 174.700 -0.146 0.000 1.020 110 T CA 0.504 62.553 62.100 -0.085 0.000 0.938 110 T CB 0.841 69.644 68.868 -0.108 0.000 1.049 110 T HN 0.158 nan 8.240 nan 0.000 0.522 111 G N 1.849 110.517 108.800 -0.220 0.000 2.246 111 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.273 111 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.273 111 G C -0.117 174.483 174.900 -0.500 0.000 1.055 111 G CA 0.020 44.976 45.100 -0.239 0.000 0.851 111 G HN 0.755 nan 8.290 nan 0.000 0.500 112 R N -0.325 119.599 120.500 -0.961 0.000 2.698 112 R HA 0.504 4.844 4.340 -0.000 0.000 0.275 112 R C -2.732 173.029 176.300 -0.898 0.000 1.001 112 R CA -2.022 53.654 56.100 -0.707 0.000 0.896 112 R CB 2.571 32.682 30.300 -0.315 0.000 1.218 112 R HN 0.071 nan 8.270 nan 0.000 0.462 113 P HA 0.049 nan 4.420 nan 0.000 0.272 113 P C -1.063 176.168 177.300 -0.115 0.000 1.223 113 P CA 0.110 63.151 63.100 -0.099 0.000 0.784 113 P CB 0.850 32.603 31.700 0.089 0.000 0.923 114 E N 1.652 121.820 120.200 -0.053 0.000 2.383 114 E HA 0.376 4.726 4.350 -0.000 0.000 0.275 114 E C -2.673 173.941 176.600 0.025 0.000 0.918 114 E CA -2.555 53.826 56.400 -0.032 0.000 0.764 114 E CB 1.430 31.096 29.700 -0.056 0.000 1.252 114 E HN 0.250 nan 8.360 nan 0.000 0.449 115 P HA -0.041 nan 4.420 nan 0.000 0.263 115 P C -0.420 176.919 177.300 0.064 0.000 1.175 115 P CA 0.523 63.648 63.100 0.042 0.000 0.761 115 P CB 0.238 31.952 31.700 0.023 0.000 0.794 116 I N 5.972 126.598 120.570 0.093 0.000 2.741 116 I HA 0.004 4.173 4.170 -0.000 0.000 0.288 116 I C -1.462 174.674 176.117 0.031 0.000 1.192 116 I CA -1.360 60.002 61.300 0.104 0.000 1.426 116 I CB -0.141 37.932 38.000 0.122 0.000 1.367 116 I HN 0.248 nan 8.210 nan 0.000 0.563 117 P HA 0.073 nan 4.420 nan 0.000 0.272 117 P C -0.054 177.222 177.300 -0.040 0.000 1.223 117 P CA -0.234 62.857 63.100 -0.015 0.000 0.784 117 P CB 0.782 32.473 31.700 -0.016 0.000 0.923 118 D N 0.688 121.071 120.400 -0.029 0.000 2.149 118 D HA -0.210 4.429 4.640 -0.000 0.000 0.194 118 D C 1.492 177.762 176.300 -0.049 0.000 1.001 118 D CA 1.648 55.629 54.000 -0.033 0.000 0.849 118 D CB -0.405 40.382 40.800 -0.022 0.000 0.939 118 D HN 0.580 nan 8.370 nan 0.000 0.449 119 D N 0.136 120.504 120.400 -0.053 0.000 2.219 119 D HA -0.136 4.504 4.640 -0.000 0.000 0.205 119 D C 2.209 178.450 176.300 -0.100 0.000 0.970 119 D CA 0.522 54.486 54.000 -0.062 0.000 0.851 119 D CB -0.344 40.427 40.800 -0.048 0.000 0.943 119 D HN 0.298 nan 8.370 nan 0.000 0.488 120 I N 0.304 120.785 120.570 -0.149 0.000 2.277 120 I HA -0.122 4.048 4.170 -0.000 0.000 0.243 120 I C 2.999 178.981 176.117 -0.225 0.000 1.094 120 I CA 0.285 61.425 61.300 -0.267 0.000 1.393 120 I CB -0.279 37.442 38.000 -0.465 0.000 1.078 120 I HN -0.100 nan 8.210 nan 0.000 0.417 121 R N 0.923 121.332 120.500 -0.152 0.000 2.113 121 R HA -0.207 4.133 4.340 -0.000 0.000 0.244 121 R C 2.318 178.582 176.300 -0.060 0.000 1.142 121 R CA 1.929 57.978 56.100 -0.085 0.000 0.953 121 R CB -0.358 29.915 30.300 -0.045 0.000 0.860 121 R HN 0.142 nan 8.270 nan 0.000 0.438 122 V N 1.355 121.235 119.914 -0.058 0.000 2.324 122 V HA -0.328 3.792 4.120 -0.000 0.000 0.250 122 V C 2.200 178.271 176.094 -0.039 0.000 1.060 122 V CA 2.245 64.519 62.300 -0.044 0.000 1.042 122 V CB -0.412 31.386 31.823 -0.041 0.000 0.650 122 V HN 0.443 nan 8.190 nan 0.000 0.450 123 K N -0.379 119.993 120.400 -0.047 0.000 2.097 123 K HA -0.069 4.251 4.320 -0.000 0.000 0.205 123 K C 2.078 178.714 176.600 0.060 0.000 1.050 123 K CA 1.218 57.504 56.287 -0.002 0.000 0.938 123 K CB -0.281 32.204 32.500 -0.025 0.000 0.718 123 K HN 0.377 nan 8.250 nan 0.000 0.442 124 L N 0.699 121.932 121.223 0.017 0.000 2.093 124 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 124 L C 2.325 179.238 176.870 0.072 0.000 1.085 124 L CA 1.061 55.951 54.840 0.083 0.000 0.755 124 L CB -0.406 41.673 42.059 0.033 0.000 0.904 124 L HN 0.124 nan 8.230 nan 0.000 0.435 125 R N 0.007 120.513 120.500 0.011 0.000 2.261 125 R HA -0.145 4.195 4.340 -0.000 0.000 0.236 125 R C 1.630 177.888 176.300 -0.071 0.000 1.141 125 R CA 0.779 56.870 56.100 -0.015 0.000 1.001 125 R CB -0.152 30.132 30.300 -0.027 0.000 0.866 125 R HN 0.332 nan 8.270 nan 0.000 0.468 126 E N -0.422 119.688 120.200 -0.151 0.000 2.489 126 E HA -0.013 4.337 4.350 -0.000 0.000 0.193 126 E C 0.313 176.523 176.600 -0.650 0.000 1.057 126 E CA 0.636 56.811 56.400 -0.374 0.000 0.866 126 E CB 0.339 29.773 29.700 -0.443 0.000 0.916 126 E HN 0.474 nan 8.360 nan 0.000 0.500 127 H N -0.356 118.679 119.070 -0.058 0.000 2.549 127 H HA 0.225 4.781 4.556 -0.000 0.000 0.253 127 H C -0.251 175.078 175.328 0.001 0.000 1.170 127 H CA -0.232 55.740 56.048 -0.126 0.000 0.943 127 H CB 0.513 30.151 29.762 -0.207 0.000 1.849 127 H HN -0.167 nan 8.280 nan 0.000 0.603 128 V N 1.750 121.706 119.914 0.071 0.000 2.470 128 V HA -0.051 4.069 4.120 -0.000 0.000 0.276 128 V C -0.382 175.841 176.094 0.215 0.000 1.040 128 V CA -0.029 62.346 62.300 0.126 0.000 1.008 128 V CB 0.753 32.617 31.823 0.068 0.000 0.990 128 V HN 0.419 nan 8.190 nan 0.000 0.477 129 W N 5.702 127.018 121.300 0.028 0.000 2.687 129 W HA 0.521 5.181 4.660 -0.000 0.000 0.328 129 W C -0.511 176.020 176.519 0.019 0.000 1.012 129 W CA -0.987 56.376 57.345 0.030 0.000 1.262 129 W CB 1.428 30.930 29.460 0.070 0.000 1.331 129 W HN 0.549 nan 8.180 nan 0.000 0.433 130 Q N 6.089 125.800 119.800 -0.150 0.000 2.907 130 Q HA 0.289 4.629 4.340 -0.000 0.000 0.262 130 Q C -2.054 173.690 176.000 -0.426 0.000 0.997 130 Q CA -1.602 54.015 55.803 -0.310 0.000 0.797 130 Q CB 1.245 29.899 28.738 -0.140 0.000 1.228 130 Q HN 0.186 nan 8.270 nan 0.000 0.466 131 P HA 0.085 nan 4.420 nan 0.000 0.272 131 P C 0.682 177.747 177.300 -0.391 0.000 1.230 131 P CA -0.208 62.550 63.100 -0.569 0.000 0.788 131 P CB 0.533 31.747 31.700 -0.810 0.000 0.949 132 G N 0.000 108.664 108.800 -0.227 0.000 5.446 132 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 132 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 132 G CA 0.000 45.005 45.100 -0.159 0.000 0.502 132 G HN 0.000 nan 8.290 nan 0.000 0.925