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 2pih_1_A DATA FIRST_RESID 2 DATA SEQUENCE TLYSKKDIVQ QARNLAKXIS ETEEVDFFKR AEAQINENDK VSTIVNQIKA DATA SEQUENCE LQKQAVNLKH YEKHEALKQV EAKIDALQEE LEEIPVIQEF RDSQXEVNDL DATA SEQUENCE LQLVAHTISN QVTNEIITST GGD 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.592 174.700 -0.180 0.000 1.109 2 T CA 0.000 62.031 62.100 -0.115 0.000 1.349 2 T CB 0.000 68.805 68.868 -0.105 0.000 0.612 3 L N 1.690 122.839 121.223 -0.123 0.000 2.418 3 L HA 0.476 4.816 4.340 0.000 0.000 0.265 3 L C -0.036 176.764 176.870 -0.118 0.000 1.143 3 L CA -1.089 53.686 54.840 -0.107 0.000 0.809 3 L CB 0.246 42.296 42.059 -0.015 0.000 1.124 3 L HN 0.662 nan 8.230 nan 0.000 0.456 4 Y N 0.548 120.848 120.300 -0.001 0.000 2.511 4 Y HA 0.069 4.619 4.550 -0.000 0.000 0.332 4 Y C 1.038 176.937 175.900 -0.002 0.000 1.177 4 Y CA -0.041 58.058 58.100 -0.002 0.000 1.422 4 Y CB 0.741 39.200 38.460 -0.002 0.000 1.271 4 Y HN 0.604 nan 8.280 nan 0.000 0.550 5 S N 1.947 117.740 115.700 0.154 0.000 2.652 5 S HA 0.275 4.745 4.470 0.000 0.000 0.270 5 S C 0.912 175.560 174.600 0.081 0.000 1.243 5 S CA -0.916 57.336 58.200 0.086 0.000 0.999 5 S CB 1.391 64.624 63.200 0.055 0.000 0.973 5 S HN 0.753 nan 8.310 nan 0.000 0.544 6 K N 0.798 121.227 120.400 0.049 0.000 2.113 6 K HA -0.172 4.148 4.320 0.000 0.000 0.208 6 K C 2.110 178.725 176.600 0.025 0.000 1.047 6 K CA 1.658 57.963 56.287 0.031 0.000 0.928 6 K CB -0.233 32.278 32.500 0.019 0.000 0.716 6 K HN 0.682 nan 8.250 nan 0.000 0.446 7 K N 0.979 121.397 120.400 0.030 0.000 2.057 7 K HA -0.182 4.138 4.320 0.000 0.000 0.207 7 K C 1.403 178.021 176.600 0.031 0.000 1.049 7 K CA 1.817 58.119 56.287 0.024 0.000 0.931 7 K CB 0.084 32.599 32.500 0.024 0.000 0.714 7 K HN 0.076 nan 8.250 nan 0.000 0.440 8 D N 0.993 121.428 120.400 0.059 0.000 2.097 8 D HA -0.174 4.466 4.640 0.000 0.000 0.195 8 D C 1.959 178.267 176.300 0.012 0.000 0.989 8 D CA 0.994 55.041 54.000 0.078 0.000 0.827 8 D CB -0.130 40.794 40.800 0.208 0.000 0.966 8 D HN 0.196 nan 8.370 nan 0.000 0.456 9 I N 1.052 121.619 120.570 -0.005 0.000 2.208 9 I HA -0.191 3.979 4.170 0.000 0.000 0.245 9 I C 2.611 178.701 176.117 -0.045 0.000 1.097 9 I CA 0.662 61.926 61.300 -0.060 0.000 1.363 9 I CB -1.214 36.760 38.000 -0.043 0.000 1.051 9 I HN -0.086 nan 8.210 nan 0.000 0.413 10 V N 0.777 120.678 119.914 -0.021 0.000 2.287 10 V HA -0.290 3.830 4.120 0.000 0.000 0.248 10 V C 2.602 178.683 176.094 -0.022 0.000 1.053 10 V CA 1.677 63.965 62.300 -0.020 0.000 1.027 10 V CB -0.793 31.024 31.823 -0.010 0.000 0.646 10 V HN 0.477 nan 8.190 nan 0.000 0.447 11 Q N -0.462 119.329 119.800 -0.014 0.000 2.084 11 Q HA -0.280 4.060 4.340 0.000 0.000 0.202 11 Q C 2.344 178.329 176.000 -0.025 0.000 0.978 11 Q CA 1.817 57.613 55.803 -0.013 0.000 0.844 11 Q CB -0.236 28.502 28.738 0.000 0.000 0.898 11 Q HN 0.703 nan 8.270 nan 0.000 0.426 12 Q N 0.086 119.861 119.800 -0.042 0.000 2.167 12 Q HA -0.104 4.236 4.340 0.000 0.000 0.202 12 Q C 2.053 178.018 176.000 -0.058 0.000 0.970 12 Q CA 1.199 56.964 55.803 -0.063 0.000 0.855 12 Q CB -0.147 28.520 28.738 -0.117 0.000 0.911 12 Q HN 0.364 nan 8.270 nan 0.000 0.438 13 A N 1.201 123.989 122.820 -0.054 0.000 1.930 13 A HA -0.157 4.163 4.320 0.000 0.000 0.217 13 A C 1.956 179.516 177.584 -0.039 0.000 1.175 13 A CA 1.041 53.049 52.037 -0.048 0.000 0.627 13 A CB -0.254 18.719 19.000 -0.045 0.000 0.815 13 A HN 0.189 nan 8.150 nan 0.000 0.443 14 R N -0.287 120.194 120.500 -0.033 0.000 2.115 14 R HA -0.068 4.272 4.340 0.000 0.000 0.230 14 R C 1.637 177.922 176.300 -0.026 0.000 1.111 14 R CA 1.244 57.328 56.100 -0.027 0.000 0.976 14 R CB -0.294 29.994 30.300 -0.020 0.000 0.870 14 R HN 0.483 nan 8.270 nan 0.000 0.445 15 N N 1.013 119.697 118.700 -0.026 0.000 2.188 15 N HA -0.134 4.606 4.740 0.000 0.000 0.184 15 N C 1.769 177.263 175.510 -0.026 0.000 1.018 15 N CA 0.783 53.819 53.050 -0.023 0.000 0.858 15 N CB -0.113 38.361 38.487 -0.023 0.000 0.989 15 N HN 0.205 nan 8.380 nan 0.000 0.426 16 L N 0.859 122.062 121.223 -0.033 0.000 2.017 16 L HA -0.125 4.215 4.340 0.000 0.000 0.208 16 L C 2.121 178.971 176.870 -0.032 0.000 1.073 16 L CA 1.241 56.061 54.840 -0.033 0.000 0.745 16 L CB -0.410 41.625 42.059 -0.040 0.000 0.894 16 L HN 0.090 nan 8.230 nan 0.000 0.432 17 A N -0.057 122.742 122.820 -0.036 0.000 1.940 17 A HA -0.172 4.148 4.320 0.000 0.000 0.219 17 A C 1.458 179.021 177.584 -0.034 0.000 1.176 17 A CA 1.015 53.028 52.037 -0.039 0.000 0.631 17 A CB -0.318 18.657 19.000 -0.041 0.000 0.814 17 A HN 0.400 nan 8.150 nan 0.000 0.446 21 S N 0.848 116.531 115.700 -0.030 0.000 2.555 21 S HA 0.033 4.503 4.470 0.000 0.000 0.230 21 S C 0.825 175.424 174.600 -0.001 0.000 0.978 21 S CA 0.876 59.060 58.200 -0.027 0.000 0.934 21 S CB -0.313 62.870 63.200 -0.028 0.000 0.766 21 S HN 0.478 nan 8.310 nan 0.000 0.533 22 E N 2.103 122.305 120.200 0.003 0.000 2.723 22 E HA 0.172 4.522 4.350 0.000 0.000 0.219 22 E C -0.250 176.361 176.600 0.019 0.000 1.060 22 E CA -0.247 56.161 56.400 0.014 0.000 1.291 22 E CB 0.761 30.468 29.700 0.010 0.000 1.265 22 E HN 0.687 nan 8.360 nan 0.000 0.438 23 T N -3.388 111.180 114.554 0.023 0.000 2.949 23 T HA 0.274 4.624 4.350 0.000 0.000 0.287 23 T C 1.044 175.776 174.700 0.053 0.000 1.034 23 T CA -0.796 61.322 62.100 0.030 0.000 1.018 23 T CB 1.783 70.664 68.868 0.022 0.000 1.135 23 T HN -0.045 nan 8.240 nan 0.000 0.532 24 E N 0.262 120.495 120.200 0.055 0.000 2.153 24 E HA -0.145 4.205 4.350 0.000 0.000 0.194 24 E C 1.788 178.471 176.600 0.137 0.000 0.988 24 E CA 1.127 57.572 56.400 0.075 0.000 0.811 24 E CB -0.069 29.658 29.700 0.045 0.000 0.746 24 E HN 0.694 nan 8.360 nan 0.000 0.466 25 E N 0.405 120.680 120.200 0.125 0.000 2.038 25 E HA -0.168 4.182 4.350 0.000 0.000 0.195 25 E C 2.123 178.832 176.600 0.182 0.000 1.000 25 E CA 1.085 57.587 56.400 0.170 0.000 0.803 25 E CB -0.266 29.489 29.700 0.092 0.000 0.750 25 E HN 0.042 nan 8.360 nan 0.000 0.448 26 V N 1.019 120.994 119.914 0.101 0.000 2.626 26 V HA -0.209 3.911 4.120 0.000 0.000 0.252 26 V C 1.782 177.985 176.094 0.181 0.000 1.067 26 V CA 1.858 64.209 62.300 0.085 0.000 1.081 26 V CB -0.459 31.361 31.823 -0.005 0.000 0.686 26 V HN 0.245 nan 8.190 nan 0.000 0.468 27 D N -0.360 120.142 120.400 0.171 0.000 2.144 27 D HA -0.209 4.431 4.640 0.000 0.000 0.200 27 D C 1.949 178.410 176.300 0.269 0.000 0.978 27 D CA 1.265 55.371 54.000 0.177 0.000 0.833 27 D CB -0.149 40.728 40.800 0.127 0.000 0.961 27 D HN 0.478 nan 8.370 nan 0.000 0.470 28 F N -0.540 119.473 119.950 0.104 0.000 2.113 28 F HA -0.174 4.353 4.527 0.000 0.000 0.297 28 F C 1.939 177.822 175.800 0.139 0.000 1.103 28 F CA 0.632 58.689 58.000 0.095 0.000 1.248 28 F CB -0.198 38.847 39.000 0.074 0.000 0.999 28 F HN -0.011 nan 8.300 nan 0.000 0.475 29 F N 1.913 121.825 119.950 -0.062 0.000 2.126 29 F HA -0.188 4.339 4.527 0.000 0.000 0.299 29 F C 2.213 178.023 175.800 0.017 0.000 1.096 29 F CA 1.854 59.750 58.000 -0.173 0.000 1.255 29 F CB -0.532 38.385 39.000 -0.137 0.000 0.997 29 F HN -0.168 nan 8.300 nan 0.000 0.479 30 K N 0.243 120.859 120.400 0.359 0.000 2.025 30 K HA -0.188 4.132 4.320 0.000 0.000 0.207 30 K C 2.187 178.853 176.600 0.110 0.000 1.049 30 K CA 1.828 58.264 56.287 0.249 0.000 0.933 30 K CB -0.282 32.349 32.500 0.220 0.000 0.714 30 K HN 0.407 nan 8.250 nan 0.000 0.438 31 R N 0.498 121.078 120.500 0.132 0.000 2.148 31 R HA 0.064 4.404 4.340 0.000 0.000 0.223 31 R C 2.144 178.489 176.300 0.075 0.000 1.088 31 R CA 1.119 57.282 56.100 0.105 0.000 0.985 31 R CB -0.308 30.075 30.300 0.138 0.000 0.880 31 R HN 0.035 nan 8.270 nan 0.000 0.451 32 A N 1.705 124.560 122.820 0.059 0.000 1.897 32 A HA -0.166 4.154 4.320 0.000 0.000 0.215 32 A C 2.121 179.672 177.584 -0.055 0.000 1.181 32 A CA 1.367 53.414 52.037 0.018 0.000 0.620 32 A CB -0.450 18.479 19.000 -0.119 0.000 0.821 32 A HN 0.551 nan 8.150 nan 0.000 0.443 33 E N -0.049 120.066 120.200 -0.141 0.000 2.077 33 E HA -0.128 4.222 4.350 0.000 0.000 0.193 33 E C 2.115 178.601 176.600 -0.190 0.000 0.989 33 E CA 0.998 57.227 56.400 -0.284 0.000 0.800 33 E CB -0.243 29.299 29.700 -0.262 0.000 0.746 33 E HN 0.532 nan 8.360 nan 0.000 0.452 34 A N 0.850 123.620 122.820 -0.084 0.000 1.933 34 A HA -0.214 4.106 4.320 0.000 0.000 0.218 34 A C 2.123 179.670 177.584 -0.062 0.000 1.175 34 A CA 1.348 53.353 52.037 -0.052 0.000 0.628 34 A CB -0.405 18.591 19.000 -0.007 0.000 0.814 34 A HN 0.255 nan 8.150 nan 0.000 0.444 35 Q N -0.179 119.589 119.800 -0.053 0.000 2.167 35 Q HA -0.113 4.227 4.340 0.000 0.000 0.202 35 Q C 2.122 178.075 176.000 -0.078 0.000 0.970 35 Q CA 1.620 57.397 55.803 -0.043 0.000 0.855 35 Q CB -0.500 28.234 28.738 -0.007 0.000 0.911 35 Q HN 0.976 nan 8.270 nan 0.000 0.438 36 I N -2.448 118.036 120.570 -0.144 0.000 2.876 36 I HA -0.024 4.146 4.170 0.000 0.000 0.264 36 I C 1.185 177.200 176.117 -0.169 0.000 1.204 36 I CA 0.717 61.908 61.300 -0.180 0.000 1.485 36 I CB -0.211 37.597 38.000 -0.319 0.000 1.103 36 I HN -0.104 nan 8.210 nan 0.000 0.446 37 N N 1.667 120.271 118.700 -0.160 0.000 2.494 37 N HA -0.063 4.677 4.740 0.000 0.000 0.182 37 N C 1.248 176.710 175.510 -0.079 0.000 1.076 37 N CA 0.924 53.901 53.050 -0.122 0.000 0.908 37 N CB 0.110 38.531 38.487 -0.109 0.000 0.967 37 N HN 0.641 nan 8.380 nan 0.000 0.449 38 E N -0.402 119.757 120.200 -0.068 0.000 2.447 38 E HA 0.076 4.426 4.350 0.000 0.000 0.204 38 E C 0.168 176.744 176.600 -0.040 0.000 0.977 38 E CA -0.313 56.060 56.400 -0.045 0.000 0.950 38 E CB 0.463 30.142 29.700 -0.034 0.000 0.975 38 E HN 0.163 nan 8.360 nan 0.000 0.496 39 N N 1.996 120.668 118.700 -0.048 0.000 2.468 39 N HA -0.074 4.667 4.740 0.000 0.000 0.265 39 N C 0.102 175.590 175.510 -0.036 0.000 1.199 39 N CA 0.354 53.381 53.050 -0.038 0.000 0.928 39 N CB 0.909 39.371 38.487 -0.042 0.000 1.059 39 N HN 0.040 nan 8.380 nan 0.000 0.467 40 D N 3.382 123.766 120.400 -0.026 0.000 2.117 40 D HA -0.147 4.494 4.640 0.000 0.000 0.198 40 D C 1.429 177.715 176.300 -0.023 0.000 0.982 40 D CA 1.163 55.149 54.000 -0.023 0.000 0.828 40 D CB 0.276 41.066 40.800 -0.017 0.000 0.967 40 D HN 0.636 nan 8.370 nan 0.000 0.464 41 K N 0.802 121.190 120.400 -0.021 0.000 2.057 41 K HA -0.112 4.208 4.320 0.000 0.000 0.207 41 K C 2.059 178.645 176.600 -0.024 0.000 1.049 41 K CA 0.734 57.010 56.287 -0.018 0.000 0.931 41 K CB 0.079 32.571 32.500 -0.014 0.000 0.714 41 K HN -0.080 nan 8.250 nan 0.000 0.440 42 V N 0.453 120.347 119.914 -0.033 0.000 2.407 42 V HA -0.213 3.907 4.120 0.000 0.000 0.248 42 V C 2.347 178.414 176.094 -0.044 0.000 1.055 42 V CA 2.018 64.292 62.300 -0.044 0.000 1.049 42 V CB -0.294 31.489 31.823 -0.067 0.000 0.662 42 V HN 0.431 nan 8.190 nan 0.000 0.455 43 S N -0.486 115.188 115.700 -0.042 0.000 2.368 43 S HA -0.206 4.264 4.470 0.000 0.000 0.224 43 S C 2.110 176.692 174.600 -0.028 0.000 1.029 43 S CA 2.256 60.433 58.200 -0.038 0.000 0.988 43 S CB -0.351 62.827 63.200 -0.035 0.000 0.838 43 S HN 0.670 nan 8.310 nan 0.000 0.462 44 T N 2.633 117.173 114.554 -0.023 0.000 2.674 44 T HA -0.001 4.349 4.350 0.000 0.000 0.265 44 T C 1.736 176.426 174.700 -0.016 0.000 1.039 44 T CA 1.708 63.797 62.100 -0.018 0.000 1.150 44 T CB -0.419 68.440 68.868 -0.015 0.000 0.864 44 T HN 0.420 nan 8.240 nan 0.000 0.427 45 I N 0.758 121.318 120.570 -0.017 0.000 2.226 45 I HA -0.132 4.039 4.170 0.000 0.000 0.245 45 I C 2.472 178.579 176.117 -0.016 0.000 1.100 45 I CA 0.860 62.151 61.300 -0.014 0.000 1.374 45 I CB -0.485 37.507 38.000 -0.013 0.000 1.057 45 I HN 0.077 nan 8.210 nan 0.000 0.413 46 V N 1.361 121.262 119.914 -0.023 0.000 2.407 46 V HA -0.255 3.865 4.120 0.000 0.000 0.248 46 V C 2.159 178.242 176.094 -0.018 0.000 1.055 46 V CA 1.790 64.076 62.300 -0.023 0.000 1.049 46 V CB -0.803 30.999 31.823 -0.036 0.000 0.662 46 V HN 0.460 nan 8.190 nan 0.000 0.455 47 N N -0.050 118.639 118.700 -0.018 0.000 2.171 47 N HA -0.145 4.595 4.740 0.000 0.000 0.184 47 N C 1.928 177.431 175.510 -0.011 0.000 1.021 47 N CA 1.234 54.276 53.050 -0.015 0.000 0.854 47 N CB -0.293 38.185 38.487 -0.015 0.000 0.994 47 N HN 0.585 nan 8.380 nan 0.000 0.426 48 Q N 0.514 120.308 119.800 -0.010 0.000 2.084 48 Q HA -0.026 4.314 4.340 0.000 0.000 0.202 48 Q C 2.139 178.136 176.000 -0.005 0.000 0.978 48 Q CA 0.891 56.690 55.803 -0.007 0.000 0.844 48 Q CB -0.081 28.653 28.738 -0.006 0.000 0.898 48 Q HN 0.400 nan 8.270 nan 0.000 0.426 49 I N 0.517 121.084 120.570 -0.005 0.000 2.179 49 I HA -0.284 3.886 4.170 0.000 0.000 0.242 49 I C 2.149 178.265 176.117 -0.001 0.000 1.088 49 I CA 1.015 62.313 61.300 -0.002 0.000 1.357 49 I CB -0.152 37.847 38.000 -0.002 0.000 1.051 49 I HN 0.087 nan 8.210 nan 0.000 0.409 50 K N 1.179 121.577 120.400 -0.004 0.000 2.009 50 K HA -0.158 4.162 4.320 0.000 0.000 0.210 50 K C 2.167 178.766 176.600 -0.002 0.000 1.049 50 K CA 1.847 58.132 56.287 -0.003 0.000 0.929 50 K CB -0.735 31.761 32.500 -0.007 0.000 0.714 50 K HN 0.324 nan 8.250 nan 0.000 0.440 51 A N 0.507 123.325 122.820 -0.004 0.000 1.917 51 A HA -0.181 4.139 4.320 0.000 0.000 0.219 51 A C 2.216 179.799 177.584 -0.001 0.000 1.182 51 A CA 1.702 53.737 52.037 -0.003 0.000 0.633 51 A CB -0.789 18.208 19.000 -0.005 0.000 0.819 51 A HN 0.257 nan 8.150 nan 0.000 0.448 52 L N -0.975 120.249 121.223 0.001 0.000 2.141 52 L HA -0.221 4.119 4.340 0.000 0.000 0.209 52 L C 2.783 179.658 176.870 0.008 0.000 1.094 52 L CA 1.349 56.191 54.840 0.004 0.000 0.763 52 L CB -0.480 41.582 42.059 0.004 0.000 0.908 52 L HN 0.498 nan 8.230 nan 0.000 0.437 53 Q N -0.411 119.394 119.800 0.008 0.000 2.291 53 Q HA -0.190 4.150 4.340 0.000 0.000 0.205 53 Q C 2.100 178.108 176.000 0.013 0.000 0.970 53 Q CA 0.825 56.636 55.803 0.012 0.000 0.876 53 Q CB 0.005 28.749 28.738 0.010 0.000 0.935 53 Q HN 0.341 nan 8.270 nan 0.000 0.455 54 K N 1.045 121.450 120.400 0.009 0.000 2.116 54 K HA -0.126 4.194 4.320 0.000 0.000 0.203 54 K C 1.764 178.373 176.600 0.015 0.000 1.052 54 K CA 1.009 57.301 56.287 0.009 0.000 0.952 54 K CB 0.241 32.742 32.500 0.003 0.000 0.729 54 K HN 0.279 nan 8.250 nan 0.000 0.446 55 Q N -0.138 119.669 119.800 0.012 0.000 2.123 55 Q HA -0.051 4.289 4.340 0.000 0.000 0.199 55 Q C 2.113 178.129 176.000 0.028 0.000 0.966 55 Q CA 1.132 56.943 55.803 0.013 0.000 0.845 55 Q CB -0.114 28.626 28.738 0.004 0.000 0.907 55 Q HN 0.301 nan 8.270 nan 0.000 0.439 56 A N 0.873 123.709 122.820 0.028 0.000 1.883 56 A HA -0.175 4.145 4.320 0.000 0.000 0.217 56 A C 2.388 180.005 177.584 0.054 0.000 1.186 56 A CA 1.604 53.663 52.037 0.038 0.000 0.624 56 A CB -0.932 18.087 19.000 0.032 0.000 0.822 56 A HN 0.212 nan 8.150 nan 0.000 0.444 57 V N 0.613 120.556 119.914 0.050 0.000 2.392 57 V HA -0.281 3.839 4.120 0.000 0.000 0.249 57 V C 2.408 178.564 176.094 0.104 0.000 1.059 57 V CA 2.419 64.755 62.300 0.060 0.000 1.051 57 V CB -1.127 30.717 31.823 0.035 0.000 0.658 57 V HN 0.735 nan 8.190 nan 0.000 0.455 58 N N 0.053 118.817 118.700 0.107 0.000 2.106 58 N HA -0.096 4.644 4.740 0.000 0.000 0.188 58 N C 1.688 177.352 175.510 0.257 0.000 1.029 58 N CA 1.413 54.576 53.050 0.188 0.000 0.848 58 N CB -0.242 38.303 38.487 0.097 0.000 1.007 58 N HN 0.407 nan 8.380 nan 0.000 0.423 59 L N 0.688 121.989 121.223 0.131 0.000 2.079 59 L HA -0.197 4.143 4.340 0.000 0.000 0.210 59 L C 2.248 179.171 176.870 0.089 0.000 1.081 59 L CA 1.356 56.254 54.840 0.096 0.000 0.752 59 L CB -0.582 41.501 42.059 0.039 0.000 0.896 59 L HN 0.386 nan 8.230 nan 0.000 0.433 60 K N -0.909 119.548 120.400 0.095 0.000 2.155 60 K HA -0.227 4.093 4.320 0.000 0.000 0.203 60 K C 2.008 178.650 176.600 0.070 0.000 1.052 60 K CA 1.465 57.792 56.287 0.068 0.000 0.948 60 K CB -0.516 32.034 32.500 0.084 0.000 0.728 60 K HN 0.239 nan 8.250 nan 0.000 0.448 61 H N 0.718 119.805 119.070 0.029 0.000 2.293 61 H HA -0.140 4.416 4.556 0.000 0.000 0.300 61 H C 0.925 176.156 175.328 -0.161 0.000 1.082 61 H CA 1.807 57.817 56.048 -0.062 0.000 1.308 61 H CB -0.275 29.453 29.762 -0.056 0.000 1.375 61 H HN 0.266 nan 8.280 nan 0.000 0.495 62 Y N 1.141 121.378 120.300 -0.104 0.000 2.502 62 Y HA 0.078 4.628 4.550 0.000 0.000 0.295 62 Y C 0.298 176.082 175.900 -0.194 0.000 1.193 62 Y CA 0.713 58.713 58.100 -0.167 0.000 1.295 62 Y CB -0.290 38.132 38.460 -0.062 0.000 1.059 62 Y HN 0.336 nan 8.280 nan 0.000 0.514 63 E N -0.168 119.947 120.200 -0.142 0.000 2.360 63 E HA -0.236 4.114 4.350 0.000 0.000 0.238 63 E C -0.532 175.734 176.600 -0.556 0.000 1.186 63 E CA 0.165 56.322 56.400 -0.405 0.000 0.719 63 E CB -1.009 28.521 29.700 -0.283 0.000 1.236 63 E HN 0.322 nan 8.360 nan 0.000 0.386 64 K N 1.021 121.251 120.400 -0.284 0.000 2.333 64 K HA 0.093 4.413 4.320 0.000 0.000 0.241 64 K C 0.849 177.360 176.600 -0.148 0.000 1.193 64 K CA -0.206 55.980 56.287 -0.170 0.000 1.142 64 K CB 0.166 32.635 32.500 -0.052 0.000 1.731 64 K HN 0.289 nan 8.250 nan 0.000 0.344 65 H N 1.311 120.398 119.070 0.029 0.000 2.289 65 H HA -0.137 4.419 4.556 0.000 0.000 0.296 65 H C 1.381 176.719 175.328 0.018 0.000 1.091 65 H CA 1.360 57.421 56.048 0.022 0.000 1.274 65 H CB 0.382 30.153 29.762 0.015 0.000 1.364 65 H HN 0.417 nan 8.280 nan 0.000 0.490 66 E N 0.780 121.061 120.200 0.135 0.000 2.058 66 E HA -0.126 4.224 4.350 0.000 0.000 0.194 66 E C 2.446 179.074 176.600 0.047 0.000 0.997 66 E CA 1.015 57.460 56.400 0.075 0.000 0.801 66 E CB -0.343 29.390 29.700 0.055 0.000 0.746 66 E HN 0.449 nan 8.360 nan 0.000 0.450 67 A N 1.236 124.074 122.820 0.030 0.000 1.933 67 A HA -0.144 4.176 4.320 0.000 0.000 0.218 67 A C 2.229 179.826 177.584 0.022 0.000 1.175 67 A CA 1.111 53.157 52.037 0.015 0.000 0.628 67 A CB -0.501 18.498 19.000 -0.002 0.000 0.814 67 A HN 0.224 nan 8.150 nan 0.000 0.444 68 L N -0.092 121.151 121.223 0.034 0.000 2.046 68 L HA -0.121 4.219 4.340 0.000 0.000 0.208 68 L C 2.140 179.035 176.870 0.042 0.000 1.077 68 L CA 2.219 57.084 54.840 0.042 0.000 0.747 68 L CB -0.601 41.496 42.059 0.064 0.000 0.896 68 L HN 0.339 nan 8.230 nan 0.000 0.432 69 K N -1.010 119.419 120.400 0.049 0.000 2.103 69 K HA -0.204 4.116 4.320 0.000 0.000 0.207 69 K C 2.118 178.735 176.600 0.027 0.000 1.048 69 K CA 1.562 57.872 56.287 0.039 0.000 0.930 69 K CB -0.145 32.379 32.500 0.040 0.000 0.716 69 K HN 0.395 nan 8.250 nan 0.000 0.444 70 Q N 0.241 120.055 119.800 0.023 0.000 2.079 70 Q HA -0.096 4.244 4.340 0.000 0.000 0.200 70 Q C 2.289 178.297 176.000 0.014 0.000 0.974 70 Q CA 1.083 56.895 55.803 0.016 0.000 0.840 70 Q CB -0.386 28.359 28.738 0.012 0.000 0.898 70 Q HN 0.142 nan 8.270 nan 0.000 0.430 71 V N 1.653 121.576 119.914 0.016 0.000 2.407 71 V HA -0.233 3.887 4.120 0.000 0.000 0.248 71 V C 2.065 178.169 176.094 0.016 0.000 1.055 71 V CA 1.770 64.078 62.300 0.014 0.000 1.049 71 V CB -0.443 31.390 31.823 0.015 0.000 0.662 71 V HN 0.402 nan 8.190 nan 0.000 0.455 72 E N 0.187 120.399 120.200 0.020 0.000 2.152 72 E HA -0.127 4.223 4.350 0.000 0.000 0.192 72 E C 2.318 178.928 176.600 0.016 0.000 0.983 72 E CA 1.130 57.542 56.400 0.020 0.000 0.818 72 E CB -0.267 29.448 29.700 0.025 0.000 0.758 72 E HN 0.614 nan 8.360 nan 0.000 0.467 73 A N 1.848 124.677 122.820 0.015 0.000 1.930 73 A HA -0.188 4.132 4.320 0.000 0.000 0.217 73 A C 1.960 179.550 177.584 0.010 0.000 1.175 73 A CA 1.240 53.284 52.037 0.013 0.000 0.627 73 A CB -0.205 18.802 19.000 0.012 0.000 0.815 73 A HN 0.027 nan 8.150 nan 0.000 0.443 74 K N -0.458 119.948 120.400 0.009 0.000 2.057 74 K HA -0.044 4.276 4.320 0.000 0.000 0.207 74 K C 1.785 178.389 176.600 0.007 0.000 1.049 74 K CA 1.465 57.756 56.287 0.007 0.000 0.931 74 K CB -0.342 32.161 32.500 0.006 0.000 0.714 74 K HN 0.516 nan 8.250 nan 0.000 0.440 75 I N 1.487 122.062 120.570 0.009 0.000 2.226 75 I HA -0.282 3.888 4.170 0.000 0.000 0.245 75 I C 1.698 177.820 176.117 0.009 0.000 1.100 75 I CA 1.207 62.513 61.300 0.009 0.000 1.374 75 I CB -0.247 37.760 38.000 0.011 0.000 1.057 75 I HN 0.152 nan 8.210 nan 0.000 0.413 76 D N 1.103 121.510 120.400 0.011 0.000 2.117 76 D HA -0.166 4.474 4.640 0.000 0.000 0.197 76 D C 2.252 178.557 176.300 0.009 0.000 0.987 76 D CA 1.586 55.593 54.000 0.011 0.000 0.829 76 D CB -0.248 40.559 40.800 0.011 0.000 0.961 76 D HN 0.353 nan 8.370 nan 0.000 0.460 77 A N 0.733 123.558 122.820 0.008 0.000 1.908 77 A HA -0.142 4.178 4.320 0.000 0.000 0.218 77 A C 2.417 180.005 177.584 0.006 0.000 1.181 77 A CA 1.034 53.075 52.037 0.007 0.000 0.627 77 A CB -0.817 18.186 19.000 0.006 0.000 0.818 77 A HN 0.202 nan 8.150 nan 0.000 0.445 78 L N -0.898 120.328 121.223 0.005 0.000 2.056 78 L HA -0.227 4.113 4.340 0.000 0.000 0.207 78 L C 2.923 179.796 176.870 0.005 0.000 1.078 78 L CA 1.436 56.278 54.840 0.004 0.000 0.749 78 L CB -0.515 41.545 42.059 0.002 0.000 0.901 78 L HN 0.483 nan 8.230 nan 0.000 0.433 79 Q N -0.427 119.377 119.800 0.007 0.000 2.084 79 Q HA -0.206 4.134 4.340 0.000 0.000 0.202 79 Q C 2.128 178.135 176.000 0.012 0.000 0.978 79 Q CA 1.202 57.011 55.803 0.010 0.000 0.844 79 Q CB -0.086 28.659 28.738 0.013 0.000 0.898 79 Q HN 0.408 nan 8.270 nan 0.000 0.426 80 E N 0.903 121.110 120.200 0.011 0.000 2.110 80 E HA -0.209 4.141 4.350 0.000 0.000 0.193 80 E C 1.753 178.359 176.600 0.011 0.000 0.988 80 E CA 0.917 57.324 56.400 0.012 0.000 0.804 80 E CB -0.124 29.583 29.700 0.011 0.000 0.745 80 E HN 0.458 nan 8.360 nan 0.000 0.458 81 E N 0.570 120.775 120.200 0.008 0.000 2.077 81 E HA -0.189 4.161 4.350 0.000 0.000 0.193 81 E C 2.183 178.787 176.600 0.007 0.000 0.989 81 E CA 0.622 57.026 56.400 0.006 0.000 0.800 81 E CB -0.063 29.639 29.700 0.004 0.000 0.746 81 E HN 0.085 nan 8.360 nan 0.000 0.452 82 L N 1.645 122.872 121.223 0.006 0.000 2.012 82 L HA -0.200 4.140 4.340 0.000 0.000 0.210 82 L C 2.052 178.930 176.870 0.014 0.000 1.073 82 L CA 1.873 56.716 54.840 0.005 0.000 0.748 82 L CB -0.320 41.741 42.059 0.004 0.000 0.891 82 L HN 0.094 nan 8.230 nan 0.000 0.431 83 E N -0.278 119.934 120.200 0.019 0.000 2.268 83 E HA -0.167 4.183 4.350 0.000 0.000 0.195 83 E C 1.985 178.600 176.600 0.024 0.000 0.995 83 E CA 0.656 57.072 56.400 0.027 0.000 0.836 83 E CB -0.185 29.531 29.700 0.026 0.000 0.763 83 E HN 0.607 nan 8.360 nan 0.000 0.491 84 E N 0.323 120.534 120.200 0.018 0.000 2.285 84 E HA 0.015 4.365 4.350 0.000 0.000 0.194 84 E C 0.869 177.479 176.600 0.017 0.000 0.997 84 E CA 0.020 56.430 56.400 0.017 0.000 0.845 84 E CB 0.114 29.821 29.700 0.012 0.000 0.782 84 E HN 0.325 nan 8.360 nan 0.000 0.491 85 I N 2.826 123.405 120.570 0.015 0.000 2.598 85 I HA -0.060 4.110 4.170 0.000 0.000 0.284 85 I C -1.382 174.748 176.117 0.022 0.000 1.140 85 I CA -1.290 60.018 61.300 0.013 0.000 1.420 85 I CB 0.388 38.390 38.000 0.005 0.000 1.387 85 I HN -0.182 nan 8.210 nan 0.000 0.553 86 P HA -0.248 nan 4.420 nan 0.000 0.216 86 P C 1.713 179.039 177.300 0.043 0.000 1.167 86 P CA 1.535 64.654 63.100 0.032 0.000 0.914 86 P CB -0.012 31.703 31.700 0.026 0.000 0.793 87 V N -3.498 116.435 119.914 0.031 0.000 2.594 87 V HA -0.185 3.935 4.120 0.000 0.000 0.253 87 V C 2.082 178.205 176.094 0.049 0.000 1.069 87 V CA 1.698 64.018 62.300 0.034 0.000 1.082 87 V CB -1.449 30.374 31.823 0.001 0.000 0.680 87 V HN 0.006 nan 8.190 nan 0.000 0.469 88 I N 0.388 120.984 120.570 0.043 0.000 2.333 88 I HA -0.130 4.040 4.170 0.000 0.000 0.246 88 I C 2.822 179.001 176.117 0.103 0.000 1.106 88 I CA 1.483 62.828 61.300 0.076 0.000 1.411 88 I CB -1.236 36.791 38.000 0.045 0.000 1.082 88 I HN 0.418 nan 8.210 nan 0.000 0.420 89 Q N 0.350 120.192 119.800 0.069 0.000 2.096 89 Q HA -0.211 4.130 4.340 0.000 0.000 0.204 89 Q C 2.070 178.113 176.000 0.070 0.000 0.982 89 Q CA 1.242 57.081 55.803 0.061 0.000 0.850 89 Q CB -0.005 28.764 28.738 0.053 0.000 0.901 89 Q HN 0.425 nan 8.270 nan 0.000 0.422 90 E N 0.182 120.440 120.200 0.097 0.000 2.077 90 E HA -0.169 4.181 4.350 0.000 0.000 0.193 90 E C 1.692 178.285 176.600 -0.012 0.000 0.989 90 E CA 0.774 57.254 56.400 0.134 0.000 0.800 90 E CB -0.280 29.531 29.700 0.184 0.000 0.746 90 E HN 0.282 nan 8.360 nan 0.000 0.452 91 F N 2.308 122.164 119.950 -0.158 0.000 2.102 91 F HA -0.173 4.354 4.527 0.000 0.000 0.298 91 F C 2.159 177.821 175.800 -0.230 0.000 1.105 91 F CA 1.351 59.184 58.000 -0.279 0.000 1.239 91 F CB 0.016 38.875 39.000 -0.236 0.000 0.991 91 F HN -0.119 nan 8.300 nan 0.000 0.474 92 R N 0.714 121.100 120.500 -0.191 0.000 2.096 92 R HA -0.145 4.195 4.340 0.000 0.000 0.235 92 R C 1.840 178.011 176.300 -0.215 0.000 1.127 92 R CA 1.549 57.517 56.100 -0.220 0.000 0.968 92 R CB -1.394 28.876 30.300 -0.050 0.000 0.861 92 R HN 0.330 nan 8.270 nan 0.000 0.440 93 D N 0.170 120.488 120.400 -0.138 0.000 2.144 93 D HA -0.101 4.539 4.640 0.000 0.000 0.200 93 D C 1.907 178.106 176.300 -0.169 0.000 0.978 93 D CA 1.772 55.743 54.000 -0.048 0.000 0.833 93 D CB -0.162 40.721 40.800 0.137 0.000 0.961 93 D HN 0.259 nan 8.370 nan 0.000 0.470 94 S N -0.281 115.068 115.700 -0.585 0.000 2.387 94 S HA -0.099 4.371 4.470 0.000 0.000 0.226 94 S C 1.225 175.645 174.600 -0.300 0.000 1.026 94 S CA 0.292 57.992 58.200 -0.833 0.000 0.972 94 S CB -0.269 62.072 63.200 -1.431 0.000 0.814 94 S HN 0.207 nan 8.310 nan 0.000 0.477 98 V N 2.027 121.929 119.914 -0.021 0.000 2.358 98 V HA -0.200 3.920 4.120 0.000 0.000 0.246 98 V C 1.731 177.778 176.094 -0.079 0.000 1.047 98 V CA 2.317 64.574 62.300 -0.071 0.000 1.035 98 V CB -0.651 31.067 31.823 -0.175 0.000 0.658 98 V HN 0.245 nan 8.190 nan 0.000 0.452 99 N N 0.050 118.707 118.700 -0.072 0.000 2.188 99 N HA -0.172 4.568 4.740 0.000 0.000 0.184 99 N C 1.419 176.904 175.510 -0.041 0.000 1.018 99 N CA 1.257 54.269 53.050 -0.063 0.000 0.858 99 N CB -0.106 38.349 38.487 -0.054 0.000 0.989 99 N HN 0.453 nan 8.380 nan 0.000 0.426 100 D N 0.726 121.114 120.400 -0.020 0.000 2.183 100 D HA -0.085 4.555 4.640 0.000 0.000 0.203 100 D C 1.919 178.218 176.300 -0.001 0.000 0.969 100 D CA 0.387 54.387 54.000 0.000 0.000 0.842 100 D CB -0.174 40.635 40.800 0.016 0.000 0.957 100 D HN 0.136 nan 8.370 nan 0.000 0.484 101 L N 0.606 121.823 121.223 -0.010 0.000 2.056 101 L HA -0.067 4.273 4.340 0.000 0.000 0.207 101 L C 2.053 178.904 176.870 -0.031 0.000 1.078 101 L CA 1.388 56.222 54.840 -0.011 0.000 0.749 101 L CB -0.620 41.431 42.059 -0.013 0.000 0.901 101 L HN -0.002 nan 8.230 nan 0.000 0.433 102 L N -0.797 120.394 121.223 -0.053 0.000 2.046 102 L HA -0.244 4.096 4.340 0.000 0.000 0.208 102 L C 2.684 179.498 176.870 -0.093 0.000 1.077 102 L CA 1.725 56.521 54.840 -0.073 0.000 0.747 102 L CB -0.577 41.431 42.059 -0.085 0.000 0.896 102 L HN 0.481 nan 8.230 nan 0.000 0.432 103 Q N 0.040 119.784 119.800 -0.093 0.000 2.119 103 Q HA -0.240 4.100 4.340 0.000 0.000 0.201 103 Q C 2.251 178.155 176.000 -0.160 0.000 0.972 103 Q CA 1.340 57.041 55.803 -0.171 0.000 0.847 103 Q CB -0.021 28.664 28.738 -0.089 0.000 0.903 103 Q HN 0.370 nan 8.270 nan 0.000 0.433 104 L N -0.077 121.143 121.223 -0.004 0.000 2.046 104 L HA -0.138 4.202 4.340 0.000 0.000 0.208 104 L C 2.068 178.952 176.870 0.023 0.000 1.077 104 L CA 1.513 56.394 54.840 0.069 0.000 0.747 104 L CB -0.716 41.373 42.059 0.050 0.000 0.896 104 L HN 0.067 nan 8.230 nan 0.000 0.432 105 V N 0.312 120.211 119.914 -0.024 0.000 2.295 105 V HA -0.304 3.816 4.120 0.000 0.000 0.246 105 V C 2.853 178.919 176.094 -0.048 0.000 1.049 105 V CA 1.714 63.996 62.300 -0.031 0.000 1.024 105 V CB -1.365 30.432 31.823 -0.043 0.000 0.648 105 V HN 0.643 nan 8.190 nan 0.000 0.447 106 A N -1.075 121.679 122.820 -0.109 0.000 1.902 106 A HA -0.258 4.062 4.320 0.000 0.000 0.217 106 A C 2.105 179.628 177.584 -0.101 0.000 1.181 106 A CA 1.918 53.869 52.037 -0.143 0.000 0.623 106 A CB -0.749 18.108 19.000 -0.238 0.000 0.818 106 A HN 0.666 nan 8.150 nan 0.000 0.443 107 H N -0.265 118.796 119.070 -0.014 0.000 2.357 107 H HA -0.067 4.489 4.556 -0.000 0.000 0.301 107 H C 2.365 177.686 175.328 -0.012 0.000 1.082 107 H CA 1.874 57.915 56.048 -0.012 0.000 1.342 107 H CB -0.855 28.901 29.762 -0.010 0.000 1.389 107 H HN 0.466 nan 8.280 nan 0.000 0.511 108 T N 1.520 116.141 114.554 0.111 0.000 2.708 108 T HA -0.087 4.263 4.350 0.000 0.000 0.266 108 T C 2.399 177.116 174.700 0.029 0.000 1.037 108 T CA 1.161 63.294 62.100 0.055 0.000 1.146 108 T CB -0.294 68.593 68.868 0.031 0.000 0.865 108 T HN 0.212 nan 8.240 nan 0.000 0.435 109 I N 0.898 121.475 120.570 0.012 0.000 2.179 109 I HA -0.189 3.981 4.170 0.000 0.000 0.242 109 I C 2.826 178.947 176.117 0.007 0.000 1.088 109 I CA 1.064 62.362 61.300 -0.003 0.000 1.357 109 I CB -0.453 37.535 38.000 -0.021 0.000 1.051 109 I HN 0.242 nan 8.210 nan 0.000 0.409 110 S N 1.088 116.800 115.700 0.020 0.000 2.356 110 S HA -0.201 4.269 4.470 0.000 0.000 0.223 110 S C 1.729 176.348 174.600 0.031 0.000 1.032 110 S CA 2.136 60.354 58.200 0.029 0.000 1.005 110 S CB -0.325 62.908 63.200 0.054 0.000 0.867 110 S HN 0.422 nan 8.310 nan 0.000 0.449 111 N N 0.680 119.404 118.700 0.039 0.000 2.270 111 N HA -0.015 4.725 4.740 0.000 0.000 0.181 111 N C 1.759 177.278 175.510 0.015 0.000 1.016 111 N CA 0.972 54.038 53.050 0.026 0.000 0.870 111 N CB -0.314 38.188 38.487 0.025 0.000 0.979 111 N HN 0.382 nan 8.380 nan 0.000 0.431 112 Q N 0.379 120.187 119.800 0.013 0.000 2.137 112 Q HA 0.086 4.426 4.340 0.000 0.000 0.198 112 Q C 1.678 177.682 176.000 0.006 0.000 0.960 112 Q CA 0.833 56.641 55.803 0.007 0.000 0.847 112 Q CB -0.191 28.549 28.738 0.003 0.000 0.915 112 Q HN 0.126 nan 8.270 nan 0.000 0.448 113 V N 0.064 119.981 119.914 0.005 0.000 2.295 113 V HA -0.288 3.832 4.120 0.000 0.000 0.246 113 V C 2.116 178.215 176.094 0.008 0.000 1.049 113 V CA 2.248 64.551 62.300 0.005 0.000 1.024 113 V CB -0.944 30.882 31.823 0.004 0.000 0.648 113 V HN 0.448 nan 8.190 nan 0.000 0.447 114 T N -0.114 114.445 114.554 0.009 0.000 2.720 114 T HA -0.214 4.136 4.350 0.000 0.000 0.268 114 T C 1.717 176.422 174.700 0.008 0.000 1.037 114 T CA 1.977 64.083 62.100 0.009 0.000 1.144 114 T CB -0.488 68.385 68.868 0.009 0.000 0.864 114 T HN 0.587 nan 8.240 nan 0.000 0.444 115 N N 0.231 118.936 118.700 0.007 0.000 2.084 115 N HA -0.127 4.613 4.740 0.000 0.000 0.190 115 N C 2.020 177.535 175.510 0.008 0.000 1.030 115 N CA 0.997 54.051 53.050 0.006 0.000 0.849 115 N CB -0.094 38.396 38.487 0.006 0.000 1.012 115 N HN 0.305 nan 8.380 nan 0.000 0.423 116 E N 1.153 121.358 120.200 0.009 0.000 2.077 116 E HA -0.067 4.283 4.350 0.000 0.000 0.193 116 E C 1.829 178.437 176.600 0.012 0.000 0.989 116 E CA 0.786 57.193 56.400 0.012 0.000 0.800 116 E CB -0.016 29.692 29.700 0.013 0.000 0.746 116 E HN 0.331 nan 8.360 nan 0.000 0.452 117 I N -0.005 120.572 120.570 0.011 0.000 2.315 117 I HA -0.237 3.933 4.170 0.000 0.000 0.248 117 I C 2.060 178.182 176.117 0.009 0.000 1.117 117 I CA 0.799 62.106 61.300 0.011 0.000 1.404 117 I CB -0.184 37.822 38.000 0.010 0.000 1.071 117 I HN 0.160 nan 8.210 nan 0.000 0.419 118 I N 0.694 121.268 120.570 0.008 0.000 2.202 118 I HA -0.290 3.880 4.170 0.000 0.000 0.242 118 I C 2.779 178.900 176.117 0.006 0.000 1.091 118 I CA 2.030 63.333 61.300 0.006 0.000 1.368 118 I CB -0.575 37.428 38.000 0.005 0.000 1.058 118 I HN 0.370 nan 8.210 nan 0.000 0.410 119 T N -3.052 111.506 114.554 0.007 0.000 2.929 119 T HA -0.143 4.207 4.350 0.000 0.000 0.271 119 T C 1.901 176.605 174.700 0.008 0.000 1.085 119 T CA 1.625 63.729 62.100 0.007 0.000 1.125 119 T CB -0.176 68.697 68.868 0.008 0.000 0.874 119 T HN 0.217 nan 8.240 nan 0.000 0.494 120 S N -0.123 115.582 115.700 0.009 0.000 2.441 120 S HA 0.080 4.550 4.470 0.000 0.000 0.224 120 S C 1.928 176.532 174.600 0.008 0.000 1.043 120 S CA 0.998 59.204 58.200 0.010 0.000 0.948 120 S CB -0.296 62.911 63.200 0.012 0.000 0.810 120 S HN 0.687 nan 8.310 nan 0.000 0.504 121 T N -0.881 113.677 114.554 0.007 0.000 3.205 121 T HA 0.473 4.823 4.350 0.000 0.000 0.238 121 T C 1.289 175.992 174.700 0.005 0.000 0.974 121 T CA 0.547 62.651 62.100 0.006 0.000 1.246 121 T CB 0.199 69.071 68.868 0.006 0.000 1.007 121 T HN 0.541 nan 8.240 nan 0.000 0.414 122 G N 0.629 109.432 108.800 0.005 0.000 2.227 122 G HA2 0.360 4.320 3.960 0.000 0.000 0.168 122 G HA3 0.360 4.320 3.960 0.000 0.000 0.168 122 G C 0.540 175.442 174.900 0.004 0.000 1.006 122 G CA -0.039 45.064 45.100 0.004 0.000 0.684 122 G HN 1.240 nan 8.290 nan 0.000 0.489 123 G N -0.089 108.714 108.800 0.004 0.000 2.758 123 G HA2 0.374 4.334 3.960 0.000 0.000 0.686 123 G HA3 0.374 4.334 3.960 0.000 0.000 0.686 123 G C -0.386 174.516 174.900 0.003 0.000 1.389 123 G CA 0.520 45.622 45.100 0.004 0.000 0.845 123 G HN 1.511 nan 8.290 nan 0.000 0.572 124 D N 0.000 120.402 120.400 0.003 0.000 6.856 124 D HA 0.000 4.640 4.640 0.000 0.000 0.175 124 D CA 0.000 54.002 54.000 0.003 0.000 0.868 124 D CB 0.000 40.802 40.800 0.003 0.000 0.688 124 D HN 0.000 nan 8.370 nan 0.000 0.683