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 3i7u_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKKEFSAGGV LFKDGEVLLI KTPSNVWSFP KGNIEPGEKP EETAVREVWE DATA SEQUENCE ETGVKGEILD YIGEIHYWYT LKGERIFKTV KYYLMKYKEG EPRPSWEVKD DATA SEQUENCE AKFFPIKEAK KLLKYKGDKE IFEKALKLKE KFKL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.336 176.300 0.060 0.000 1.140 1 M CA 0.000 55.325 55.300 0.042 0.000 0.988 1 M CB 0.000 32.633 32.600 0.055 0.000 1.302 2 K N 1.962 122.392 120.400 0.050 0.000 2.401 2 K HA 0.331 4.651 4.320 -0.000 0.000 0.278 2 K C -1.238 175.413 176.600 0.086 0.000 1.018 2 K CA 0.157 56.480 56.287 0.059 0.000 0.981 2 K CB 0.741 33.256 32.500 0.026 0.000 0.933 2 K HN 0.692 nan 8.250 nan 0.000 0.477 3 K N 3.633 124.109 120.400 0.126 0.000 2.426 3 K HA 0.220 4.540 4.320 -0.000 0.000 0.254 3 K C -1.213 175.422 176.600 0.058 0.000 0.936 3 K CA -0.608 55.755 56.287 0.127 0.000 0.801 3 K CB 1.985 34.641 32.500 0.259 0.000 1.139 3 K HN 0.560 nan 8.250 nan 0.000 0.424 4 E N 2.741 122.832 120.200 -0.181 0.000 2.171 4 E HA 0.337 4.686 4.350 -0.000 0.000 0.271 4 E C -1.103 175.265 176.600 -0.387 0.000 0.916 4 E CA -0.668 55.658 56.400 -0.124 0.000 0.774 4 E CB 1.351 31.005 29.700 -0.076 0.000 1.128 4 E HN 0.294 nan 8.360 nan 0.000 0.403 5 F N 1.326 121.242 119.950 -0.055 0.000 2.427 5 F HA 0.357 4.884 4.527 -0.000 0.000 0.348 5 F C 0.326 176.090 175.800 -0.061 0.000 1.125 5 F CA -0.523 57.439 58.000 -0.063 0.000 0.989 5 F CB 1.752 40.742 39.000 -0.017 0.000 1.165 5 F HN 0.257 nan 8.300 nan 0.000 0.442 6 S N 1.547 117.263 115.700 0.027 0.000 2.677 6 S HA 0.945 5.415 4.470 -0.000 0.000 0.304 6 S C -0.924 173.657 174.600 -0.032 0.000 1.108 6 S CA -0.844 57.353 58.200 -0.005 0.000 0.944 6 S CB 2.106 65.271 63.200 -0.058 0.000 1.127 6 S HN 0.704 nan 8.310 nan 0.000 0.511 7 A N 0.156 122.950 122.820 -0.043 0.000 2.515 7 A HA 0.922 5.242 4.320 -0.000 0.000 0.298 7 A C -0.284 177.240 177.584 -0.101 0.000 1.059 7 A CA -0.437 51.572 52.037 -0.046 0.000 0.698 7 A CB 1.578 20.646 19.000 0.113 0.000 1.289 7 A HN 1.060 nan 8.150 nan 0.000 0.404 8 G N -0.749 107.927 108.800 -0.207 0.000 2.727 8 G HA2 0.780 4.740 3.960 -0.000 0.000 0.289 8 G HA3 0.780 4.740 3.960 -0.000 0.000 0.289 8 G C -0.451 174.559 174.900 0.183 0.000 1.418 8 G CA -0.149 44.927 45.100 -0.040 0.000 0.818 8 G HN 1.513 nan 8.290 nan 0.000 0.486 9 G N -1.524 107.428 108.800 0.252 0.000 2.571 9 G HA2 0.570 4.530 3.960 -0.000 0.000 0.304 9 G HA3 0.570 4.530 3.960 -0.000 0.000 0.304 9 G C -1.509 173.428 174.900 0.060 0.000 1.314 9 G CA -0.476 44.746 45.100 0.203 0.000 0.975 9 G HN 0.921 nan 8.290 nan 0.000 0.485 10 V N 2.548 122.417 119.914 -0.076 0.000 2.304 10 V HA 0.405 4.525 4.120 -0.000 0.000 0.278 10 V C -0.082 175.946 176.094 -0.110 0.000 1.018 10 V CA -0.576 61.540 62.300 -0.307 0.000 0.814 10 V CB 0.939 32.488 31.823 -0.457 0.000 1.021 10 V HN 0.659 nan 8.190 nan 0.000 0.440 11 L N 5.302 126.477 121.223 -0.080 0.000 2.307 11 L HA 0.708 5.048 4.340 -0.000 0.000 0.284 11 L C -1.184 175.695 176.870 0.016 0.000 1.023 11 L CA -0.243 54.637 54.840 0.067 0.000 0.810 11 L CB 1.313 43.479 42.059 0.177 0.000 1.231 11 L HN 0.422 nan 8.230 nan 0.000 0.423 12 F N 4.248 124.366 119.950 0.280 0.000 2.492 12 F HA 0.556 5.083 4.527 -0.000 0.000 0.327 12 F C -0.061 175.864 175.800 0.208 0.000 1.079 12 F CA -0.559 57.604 58.000 0.273 0.000 0.967 12 F CB 1.734 40.836 39.000 0.169 0.000 1.169 12 F HN 0.306 nan 8.300 nan 0.000 0.472 13 K N 2.343 122.870 120.400 0.211 0.000 2.565 13 K HA 0.207 4.527 4.320 -0.000 0.000 0.249 13 K C -1.162 175.318 176.600 -0.199 0.000 0.958 13 K CA -0.484 55.712 56.287 -0.153 0.000 0.806 13 K CB 1.045 33.047 32.500 -0.831 0.000 1.194 13 K HN 0.707 nan 8.250 nan 0.000 0.434 14 D N 3.407 123.750 120.400 -0.094 0.000 2.751 14 D HA -0.207 4.433 4.640 -0.000 0.000 0.233 14 D C 0.651 176.944 176.300 -0.013 0.000 1.149 14 D CA 1.880 55.835 54.000 -0.076 0.000 0.682 14 D CB -1.045 39.662 40.800 -0.155 0.000 1.068 14 D HN 1.128 nan 8.370 nan 0.000 0.429 15 G N -0.512 108.330 108.800 0.070 0.000 2.179 15 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.260 15 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.260 15 G C 0.098 175.153 174.900 0.258 0.000 0.977 15 G CA 0.656 45.829 45.100 0.122 0.000 0.641 15 G HN 0.514 nan 8.290 nan 0.000 0.533 16 E N -0.767 119.587 120.200 0.256 0.000 2.235 16 E HA 0.645 4.995 4.350 -0.000 0.000 0.265 16 E C -0.656 176.224 176.600 0.467 0.000 0.940 16 E CA -0.850 55.747 56.400 0.328 0.000 0.819 16 E CB 2.964 32.767 29.700 0.172 0.000 1.206 16 E HN 0.241 nan 8.360 nan 0.000 0.409 17 V N 2.462 122.604 119.914 0.380 0.000 2.547 17 V HA 0.285 4.405 4.120 -0.000 0.000 0.299 17 V C -1.001 175.196 176.094 0.171 0.000 1.040 17 V CA -0.804 61.548 62.300 0.086 0.000 0.913 17 V CB 1.557 33.330 31.823 -0.085 0.000 0.992 17 V HN 0.463 nan 8.190 nan 0.000 0.449 18 L N 7.607 128.819 121.223 -0.020 0.000 2.281 18 L HA 0.553 4.893 4.340 -0.000 0.000 0.285 18 L C -0.733 176.116 176.870 -0.036 0.000 1.074 18 L CA 0.585 55.223 54.840 -0.337 0.000 0.817 18 L CB 0.357 42.117 42.059 -0.497 0.000 1.168 18 L HN 0.601 nan 8.230 nan 0.000 0.434 19 L N 6.019 127.266 121.223 0.040 0.000 2.323 19 L HA 0.640 4.980 4.340 -0.000 0.000 0.265 19 L C -0.379 176.687 176.870 0.328 0.000 1.012 19 L CA -0.979 53.964 54.840 0.173 0.000 0.820 19 L CB 2.033 44.197 42.059 0.176 0.000 1.334 19 L HN 0.601 nan 8.230 nan 0.000 0.427 20 I N -1.194 119.523 120.570 0.246 0.000 2.603 20 I HA 0.533 4.703 4.170 -0.000 0.000 0.300 20 I C -0.698 175.319 176.117 -0.167 0.000 1.017 20 I CA -0.845 60.509 61.300 0.090 0.000 1.098 20 I CB 2.037 40.037 38.000 0.000 0.000 1.279 20 I HN 0.518 nan 8.210 nan 0.000 0.437 21 K N 4.227 124.247 120.400 -0.634 0.000 2.281 21 K HA 0.333 4.653 4.320 -0.000 0.000 0.272 21 K C 0.045 176.344 176.600 -0.502 0.000 1.048 21 K CA -0.375 55.280 56.287 -1.055 0.000 0.898 21 K CB 0.970 32.531 32.500 -1.566 0.000 1.128 21 K HN 0.915 nan 8.250 nan 0.000 0.460 22 T N 1.349 115.692 114.554 -0.352 0.000 2.766 22 T HA 0.185 4.535 4.350 -0.000 0.000 0.295 22 T C -1.753 172.840 174.700 -0.178 0.000 1.024 22 T CA -1.436 60.554 62.100 -0.183 0.000 1.018 22 T CB 0.784 69.611 68.868 -0.068 0.000 1.002 22 T HN 0.334 nan 8.240 nan 0.000 0.532 23 P HA -0.082 nan 4.420 nan 0.000 0.218 23 P C 1.477 178.722 177.300 -0.091 0.000 1.146 23 P CA 1.239 64.287 63.100 -0.088 0.000 0.813 23 P CB -0.117 31.551 31.700 -0.054 0.000 0.778 24 S N -2.690 112.957 115.700 -0.088 0.000 2.631 24 S HA 0.071 4.541 4.470 -0.000 0.000 0.217 24 S C 0.737 175.260 174.600 -0.129 0.000 0.958 24 S CA -0.015 58.134 58.200 -0.084 0.000 0.920 24 S CB -0.963 62.207 63.200 -0.049 0.000 0.776 24 S HN -0.004 nan 8.310 nan 0.000 0.517 25 N N -0.519 118.070 118.700 -0.186 0.000 2.948 25 N HA -0.119 4.621 4.740 -0.000 0.000 0.239 25 N C -0.703 174.623 175.510 -0.307 0.000 0.954 25 N CA 0.874 53.775 53.050 -0.248 0.000 0.941 25 N CB -1.889 36.507 38.487 -0.152 0.000 1.101 25 N HN 0.429 nan 8.380 nan 0.000 0.579 26 V N 0.874 120.611 119.914 -0.295 0.000 2.465 26 V HA 0.262 4.382 4.120 -0.000 0.000 0.279 26 V C 0.528 176.421 176.094 -0.335 0.000 1.045 26 V CA -0.550 61.560 62.300 -0.317 0.000 0.938 26 V CB 0.519 32.072 31.823 -0.449 0.000 0.986 26 V HN 0.132 nan 8.190 nan 0.000 0.467 27 W N 3.670 124.796 121.300 -0.290 0.000 2.287 27 W HA 0.573 5.232 4.660 -0.000 0.000 0.313 27 W C 0.767 177.070 176.519 -0.361 0.000 1.267 27 W CA 0.559 57.731 57.345 -0.289 0.000 1.201 27 W CB 1.199 30.440 29.460 -0.366 0.000 1.196 27 W HN 0.625 nan 8.180 nan 0.000 0.536 28 S N 1.840 117.485 115.700 -0.093 0.000 2.880 28 S HA 0.693 5.163 4.470 -0.000 0.000 0.308 28 S C -1.628 172.802 174.600 -0.284 0.000 1.195 28 S CA -0.773 57.280 58.200 -0.245 0.000 0.866 28 S CB 0.188 63.433 63.200 0.076 0.000 1.254 28 S HN 0.101 nan 8.310 nan 0.000 0.571 29 F N 1.790 121.793 119.950 0.089 0.000 2.425 29 F HA 0.574 5.101 4.527 0.000 0.000 0.331 29 F C -2.187 173.699 175.800 0.143 0.000 1.085 29 F CA -2.066 55.995 58.000 0.102 0.000 1.028 29 F CB 0.532 39.611 39.000 0.132 0.000 1.177 29 F HN 0.270 nan 8.300 nan 0.000 0.487 30 P HA 0.249 nan 4.420 nan 0.000 0.271 30 P C -1.226 176.200 177.300 0.210 0.000 1.216 30 P CA -0.343 62.874 63.100 0.195 0.000 0.776 30 P CB 0.544 32.329 31.700 0.143 0.000 0.881 31 K N 0.681 121.163 120.400 0.135 0.000 2.579 31 K HA 0.867 5.187 4.320 -0.000 0.000 0.284 31 K C -1.197 175.431 176.600 0.046 0.000 0.990 31 K CA -1.134 55.200 56.287 0.078 0.000 0.880 31 K CB 1.529 34.068 32.500 0.064 0.000 1.488 31 K HN 0.530 nan 8.250 nan 0.000 0.425 32 G N 0.359 109.172 108.800 0.023 0.000 2.576 32 G HA2 0.267 4.227 3.960 -0.000 0.000 0.290 32 G HA3 0.267 4.227 3.960 -0.000 0.000 0.290 32 G C -1.853 173.060 174.900 0.022 0.000 1.442 32 G CA -1.015 44.101 45.100 0.026 0.000 0.792 32 G HN 0.668 nan 8.290 nan 0.000 0.491 33 N N -0.534 118.184 118.700 0.030 0.000 2.458 33 N HA 0.182 4.922 4.740 -0.000 0.000 0.258 33 N C 0.296 175.833 175.510 0.046 0.000 1.219 33 N CA -0.059 53.016 53.050 0.042 0.000 0.902 33 N CB 0.318 38.833 38.487 0.046 0.000 1.076 33 N HN 0.360 nan 8.380 nan 0.000 0.455 34 I N 3.080 123.686 120.570 0.061 0.000 2.347 34 I HA 0.062 4.232 4.170 -0.000 0.000 0.294 34 I C 0.561 176.696 176.117 0.031 0.000 1.090 34 I CA -0.401 60.926 61.300 0.044 0.000 1.314 34 I CB 0.306 38.338 38.000 0.054 0.000 1.423 34 I HN 0.434 nan 8.210 nan 0.000 0.503 35 E N 7.879 128.091 120.200 0.019 0.000 2.404 35 E HA 0.177 4.527 4.350 -0.000 0.000 0.261 35 E C -2.160 174.438 176.600 -0.004 0.000 1.074 35 E CA -1.822 54.586 56.400 0.013 0.000 0.917 35 E CB 0.083 29.790 29.700 0.013 0.000 0.965 35 E HN 0.265 nan 8.360 nan 0.000 0.433 36 P HA 0.037 nan 4.420 nan 0.000 0.264 36 P C 0.532 177.818 177.300 -0.022 0.000 1.193 36 P CA 0.959 64.047 63.100 -0.020 0.000 0.763 36 P CB 0.398 32.089 31.700 -0.014 0.000 0.810 37 G N 1.619 110.399 108.800 -0.033 0.000 2.159 37 G HA2 -0.262 3.697 3.960 -0.000 0.000 0.256 37 G HA3 -0.262 3.697 3.960 -0.000 0.000 0.256 37 G C 0.057 174.938 174.900 -0.032 0.000 0.977 37 G CA -0.057 45.024 45.100 -0.031 0.000 0.652 37 G HN 0.613 nan 8.290 nan 0.000 0.531 38 E N 0.497 120.678 120.200 -0.032 0.000 2.179 38 E HA 0.553 4.903 4.350 -0.000 0.000 0.275 38 E C 0.312 176.887 176.600 -0.043 0.000 0.945 38 E CA -0.890 55.491 56.400 -0.033 0.000 0.792 38 E CB 0.692 30.379 29.700 -0.021 0.000 1.125 38 E HN 0.273 nan 8.360 nan 0.000 0.397 39 K N 4.873 125.240 120.400 -0.055 0.000 2.237 39 K HA 0.124 4.444 4.320 -0.000 0.000 0.270 39 K C -1.641 174.911 176.600 -0.079 0.000 1.015 39 K CA -1.523 54.724 56.287 -0.068 0.000 0.949 39 K CB 0.905 33.354 32.500 -0.085 0.000 0.976 39 K HN 0.415 nan 8.250 nan 0.000 0.472 40 P HA -0.192 nan 4.420 nan 0.000 0.218 40 P C 0.244 177.406 177.300 -0.231 0.000 1.148 40 P CA 1.509 64.593 63.100 -0.027 0.000 0.822 40 P CB 0.354 32.138 31.700 0.139 0.000 0.784 41 E N 0.366 120.297 120.200 -0.449 0.000 2.106 41 E HA -0.151 4.199 4.350 -0.000 0.000 0.192 41 E C 2.098 178.519 176.600 -0.297 0.000 0.984 41 E CA 1.093 57.106 56.400 -0.644 0.000 0.806 41 E CB -0.527 28.862 29.700 -0.518 0.000 0.750 41 E HN 0.475 nan 8.360 nan 0.000 0.458 42 E N -0.058 120.034 120.200 -0.180 0.000 2.106 42 E HA -0.119 4.231 4.350 -0.000 0.000 0.192 42 E C 1.943 178.505 176.600 -0.063 0.000 0.984 42 E CA 1.417 57.754 56.400 -0.104 0.000 0.806 42 E CB -0.124 29.529 29.700 -0.078 0.000 0.750 42 E HN 0.185 nan 8.360 nan 0.000 0.458 43 T N 1.297 115.818 114.554 -0.054 0.000 2.708 43 T HA -0.166 4.184 4.350 -0.000 0.000 0.266 43 T C 2.086 176.794 174.700 0.014 0.000 1.037 43 T CA 1.338 63.434 62.100 -0.006 0.000 1.146 43 T CB -0.265 68.607 68.868 0.007 0.000 0.865 43 T HN 0.261 nan 8.240 nan 0.000 0.435 44 A N 1.012 123.829 122.820 -0.006 0.000 1.877 44 A HA -0.062 4.258 4.320 -0.000 0.000 0.216 44 A C 2.607 180.226 177.584 0.058 0.000 1.186 44 A CA 1.501 53.567 52.037 0.049 0.000 0.620 44 A CB -1.098 17.957 19.000 0.093 0.000 0.822 44 A HN 0.344 nan 8.150 nan 0.000 0.443 45 V N 0.066 119.988 119.914 0.013 0.000 2.343 45 V HA -0.260 3.860 4.120 -0.000 0.000 0.247 45 V C 2.664 178.819 176.094 0.103 0.000 1.051 45 V CA 2.343 64.668 62.300 0.042 0.000 1.036 45 V CB -0.840 30.972 31.823 -0.018 0.000 0.654 45 V HN 0.686 nan 8.190 nan 0.000 0.451 46 R N -0.045 120.506 120.500 0.085 0.000 2.073 46 R HA -0.164 4.176 4.340 -0.000 0.000 0.234 46 R C 2.361 178.788 176.300 0.211 0.000 1.134 46 R CA 1.659 57.853 56.100 0.157 0.000 0.952 46 R CB -0.212 30.147 30.300 0.098 0.000 0.850 46 R HN 0.444 nan 8.270 nan 0.000 0.433 47 E N 0.193 120.473 120.200 0.135 0.000 2.077 47 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 47 E C 2.082 178.753 176.600 0.119 0.000 0.989 47 E CA 1.255 57.723 56.400 0.113 0.000 0.800 47 E CB -0.198 29.554 29.700 0.086 0.000 0.746 47 E HN 0.226 nan 8.360 nan 0.000 0.452 48 V N 0.179 120.178 119.914 0.141 0.000 2.343 48 V HA -0.226 3.894 4.120 -0.000 0.000 0.247 48 V C 2.016 178.198 176.094 0.146 0.000 1.051 48 V CA 1.816 64.197 62.300 0.135 0.000 1.036 48 V CB -0.556 31.356 31.823 0.148 0.000 0.654 48 V HN 0.369 nan 8.190 nan 0.000 0.451 49 W N 1.233 122.547 121.300 0.023 0.000 2.358 49 W HA -0.143 4.517 4.660 0.000 0.000 0.303 49 W C 2.404 178.930 176.519 0.011 0.000 1.208 49 W CA 1.908 59.262 57.345 0.015 0.000 1.274 49 W CB -0.127 29.336 29.460 0.005 0.000 1.138 49 W HN 0.298 nan 8.180 nan 0.000 0.515 50 E N -0.419 119.756 120.200 -0.042 0.000 2.106 50 E HA -0.201 4.149 4.350 -0.000 0.000 0.192 50 E C 1.927 178.393 176.600 -0.224 0.000 0.984 50 E CA 1.330 57.586 56.400 -0.240 0.000 0.806 50 E CB -0.267 29.430 29.700 -0.005 0.000 0.750 50 E HN 0.318 nan 8.360 nan 0.000 0.458 51 E N -0.163 119.974 120.200 -0.106 0.000 2.216 51 E HA -0.071 4.279 4.350 -0.000 0.000 0.192 51 E C 1.927 178.454 176.600 -0.121 0.000 0.988 51 E CA 1.446 57.793 56.400 -0.089 0.000 0.834 51 E CB 0.332 30.020 29.700 -0.020 0.000 0.772 51 E HN 0.358 nan 8.360 nan 0.000 0.479 52 T N -4.633 109.840 114.554 -0.135 0.000 2.986 52 T HA 0.331 4.681 4.350 -0.000 0.000 0.264 52 T C 1.478 176.085 174.700 -0.155 0.000 0.964 52 T CA 0.695 62.721 62.100 -0.123 0.000 0.895 52 T CB 0.856 69.681 68.868 -0.071 0.000 1.163 52 T HN 0.166 nan 8.240 nan 0.000 0.517 53 G N 1.123 109.750 108.800 -0.289 0.000 2.184 53 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.264 53 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.264 53 G C 0.022 174.911 174.900 -0.019 0.000 0.975 53 G CA 0.142 45.047 45.100 -0.325 0.000 0.642 53 G HN 0.809 nan 8.290 nan 0.000 0.536 54 V N 0.650 120.617 119.914 0.089 0.000 2.427 54 V HA 0.610 4.730 4.120 -0.000 0.000 0.286 54 V C 0.414 176.695 176.094 0.310 0.000 1.034 54 V CA -0.773 61.675 62.300 0.247 0.000 0.893 54 V CB 1.725 33.713 31.823 0.274 0.000 0.982 54 V HN 0.323 nan 8.190 nan 0.000 0.452 55 K N 3.601 124.145 120.400 0.239 0.000 2.211 55 K HA 0.674 4.994 4.320 -0.000 0.000 0.275 55 K C 0.040 176.649 176.600 0.015 0.000 1.024 55 K CA 0.040 56.411 56.287 0.140 0.000 0.887 55 K CB 1.142 33.651 32.500 0.015 0.000 1.084 55 K HN 0.835 nan 8.250 nan 0.000 0.463 56 G N 2.320 111.153 108.800 0.055 0.000 2.511 56 G HA2 0.424 4.384 3.960 -0.000 0.000 0.318 56 G HA3 0.424 4.384 3.960 -0.000 0.000 0.318 56 G C -1.349 173.560 174.900 0.014 0.000 1.210 56 G CA -0.558 44.571 45.100 0.049 0.000 0.969 56 G HN 0.604 nan 8.290 nan 0.000 0.484 57 E N 0.395 120.607 120.200 0.019 0.000 2.187 57 E HA 0.340 4.690 4.350 -0.000 0.000 0.268 57 E C -0.146 176.460 176.600 0.010 0.000 0.896 57 E CA -0.827 55.574 56.400 0.001 0.000 0.766 57 E CB 1.291 30.989 29.700 -0.003 0.000 1.142 57 E HN 0.170 nan 8.360 nan 0.000 0.408 58 I N 6.077 126.647 120.570 0.000 0.000 2.598 58 I HA -0.075 4.095 4.170 -0.000 0.000 0.284 58 I C 1.088 177.202 176.117 -0.006 0.000 1.140 58 I CA 0.732 62.041 61.300 0.015 0.000 1.420 58 I CB 0.403 38.400 38.000 -0.005 0.000 1.387 58 I HN 0.812 nan 8.210 nan 0.000 0.553 59 L N 3.937 125.117 121.223 -0.072 0.000 2.362 59 L HA 0.217 4.557 4.340 -0.000 0.000 0.204 59 L C 0.282 177.096 176.870 -0.093 0.000 1.060 59 L CA 0.533 55.213 54.840 -0.268 0.000 0.827 59 L CB 0.171 41.725 42.059 -0.842 0.000 1.027 59 L HN 0.633 nan 8.230 nan 0.000 0.474 60 D N -3.030 117.383 120.400 0.022 0.000 2.807 60 D HA 0.109 4.749 4.640 -0.000 0.000 0.279 60 D C -1.580 174.889 176.300 0.281 0.000 1.247 60 D CA -0.612 53.511 54.000 0.204 0.000 0.749 60 D CB 0.871 41.829 40.800 0.263 0.000 1.264 60 D HN -0.114 nan 8.370 nan 0.000 0.421 61 Y N 2.012 122.406 120.300 0.157 0.000 2.335 61 Y HA 0.417 4.967 4.550 -0.000 0.000 0.331 61 Y C 0.647 176.508 175.900 -0.066 0.000 1.094 61 Y CA 0.099 58.173 58.100 -0.043 0.000 1.253 61 Y CB 0.439 38.887 38.460 -0.020 0.000 1.203 61 Y HN 0.464 nan 8.280 nan 0.000 0.508 62 I N 4.000 124.174 120.570 -0.660 0.000 2.385 62 I HA 0.261 4.431 4.170 -0.000 0.000 0.244 62 I C 1.268 176.923 176.117 -0.770 0.000 1.089 62 I CA 1.029 62.021 61.300 -0.513 0.000 1.410 62 I CB -0.167 37.668 38.000 -0.275 0.000 1.117 62 I HN 0.822 nan 8.210 nan 0.000 0.429 63 G N 0.584 108.690 108.800 -1.155 0.000 2.327 63 G HA2 0.279 4.239 3.960 -0.000 0.000 0.291 63 G HA3 0.279 4.239 3.960 -0.000 0.000 0.291 63 G C -1.852 172.914 174.900 -0.224 0.000 1.290 63 G CA -0.655 44.004 45.100 -0.734 0.000 0.857 63 G HN 0.260 nan 8.290 nan 0.000 0.520 64 E N -1.444 118.798 120.200 0.070 0.000 2.393 64 E HA 0.732 5.082 4.350 -0.000 0.000 0.273 64 E C -0.996 175.717 176.600 0.189 0.000 0.918 64 E CA -1.073 55.441 56.400 0.189 0.000 0.773 64 E CB 2.590 32.428 29.700 0.231 0.000 1.275 64 E HN 1.100 nan 8.360 nan 0.000 0.451 65 I N -2.152 118.540 120.570 0.204 0.000 3.042 65 I HA 0.617 4.787 4.170 -0.000 0.000 0.310 65 I C -0.648 175.520 176.117 0.085 0.000 1.117 65 I CA -0.717 60.685 61.300 0.170 0.000 1.003 65 I CB 2.137 40.253 38.000 0.194 0.000 1.228 65 I HN 0.724 nan 8.210 nan 0.000 0.443 66 H N 0.826 119.845 119.070 -0.086 0.000 3.016 66 H HA 0.746 5.302 4.556 -0.000 0.000 0.362 66 H C -1.985 173.136 175.328 -0.345 0.000 1.233 66 H CA -0.802 54.957 56.048 -0.483 0.000 1.124 66 H CB 1.672 31.113 29.762 -0.535 0.000 1.850 66 H HN 0.893 nan 8.280 nan 0.000 0.549 67 Y N -1.870 118.038 120.300 -0.653 0.000 2.677 67 Y HA 0.570 5.120 4.550 -0.000 0.000 0.334 67 Y C -1.866 173.769 175.900 -0.442 0.000 1.196 67 Y CA -1.515 56.319 58.100 -0.442 0.000 1.059 67 Y CB 1.455 39.800 38.460 -0.192 0.000 1.315 67 Y HN 0.589 nan 8.280 nan 0.000 0.455 68 W N 1.766 123.246 121.300 0.300 0.000 2.799 68 W HA 0.626 5.286 4.660 -0.000 0.000 0.349 68 W C -1.234 175.490 176.519 0.342 0.000 1.100 68 W CA -1.203 56.292 57.345 0.251 0.000 1.174 68 W CB 2.242 31.824 29.460 0.204 0.000 1.427 68 W HN 0.794 nan 8.180 nan 0.000 0.547 69 Y N -1.653 118.846 120.300 0.332 0.000 2.656 69 Y HA 0.657 5.207 4.550 -0.000 0.000 0.334 69 Y C -1.061 174.938 175.900 0.165 0.000 1.179 69 Y CA -1.150 57.074 58.100 0.207 0.000 1.050 69 Y CB 1.021 39.572 38.460 0.153 0.000 1.308 69 Y HN 0.102 nan 8.280 nan 0.000 0.456 70 T N 3.327 118.019 114.554 0.231 0.000 2.823 70 T HA 0.629 4.979 4.350 -0.000 0.000 0.279 70 T C -1.777 173.016 174.700 0.155 0.000 0.998 70 T CA -0.460 61.696 62.100 0.093 0.000 0.994 70 T CB 1.406 70.328 68.868 0.090 0.000 0.960 70 T HN 0.704 nan 8.240 nan 0.000 0.448 71 L N 3.410 124.673 121.223 0.066 0.000 2.476 71 L HA 0.485 4.825 4.340 -0.000 0.000 0.269 71 L C -0.045 176.857 176.870 0.055 0.000 0.965 71 L CA -0.275 54.630 54.840 0.107 0.000 0.845 71 L CB 1.060 43.210 42.059 0.152 0.000 1.259 71 L HN 0.711 nan 8.230 nan 0.000 0.403 72 K N 4.277 124.711 120.400 0.056 0.000 3.035 72 K HA -0.211 4.109 4.320 -0.000 0.000 0.262 72 K C 0.894 177.510 176.600 0.027 0.000 1.024 72 K CA 0.802 57.111 56.287 0.037 0.000 0.748 72 K CB -1.759 30.761 32.500 0.033 0.000 1.247 72 K HN 1.372 nan 8.250 nan 0.000 0.482 73 G N -0.207 108.610 108.800 0.028 0.000 2.148 73 G HA2 -0.295 3.664 3.960 -0.000 0.000 0.254 73 G HA3 -0.295 3.664 3.960 -0.000 0.000 0.254 73 G C -0.242 174.664 174.900 0.010 0.000 0.981 73 G CA 0.657 45.769 45.100 0.019 0.000 0.670 73 G HN 0.391 nan 8.290 nan 0.000 0.528 74 E N 0.010 120.212 120.200 0.004 0.000 2.191 74 E HA 0.486 4.836 4.350 -0.000 0.000 0.274 74 E C 0.091 176.670 176.600 -0.034 0.000 0.948 74 E CA -0.975 55.419 56.400 -0.012 0.000 0.802 74 E CB 1.279 30.971 29.700 -0.014 0.000 1.137 74 E HN 0.070 nan 8.360 nan 0.000 0.397 75 R N 1.996 122.482 120.500 -0.023 0.000 2.340 75 R HA 0.464 4.804 4.340 -0.000 0.000 0.300 75 R C -0.136 176.142 176.300 -0.036 0.000 1.069 75 R CA -0.334 55.758 56.100 -0.013 0.000 0.984 75 R CB 0.189 30.500 30.300 0.018 0.000 1.003 75 R HN 0.525 nan 8.270 nan 0.000 0.459 76 I N 3.574 124.060 120.570 -0.140 0.000 2.545 76 I HA 0.314 4.484 4.170 -0.000 0.000 0.292 76 I C -0.578 175.524 176.117 -0.026 0.000 1.040 76 I CA -1.016 60.142 61.300 -0.236 0.000 1.068 76 I CB 1.880 39.403 38.000 -0.795 0.000 1.251 76 I HN 0.338 nan 8.210 nan 0.000 0.424 77 F N 6.742 126.621 119.950 -0.118 0.000 2.436 77 F HA 0.575 5.102 4.527 -0.000 0.000 0.340 77 F C -0.407 175.150 175.800 -0.404 0.000 1.113 77 F CA -0.415 57.405 58.000 -0.301 0.000 1.022 77 F CB 1.058 39.942 39.000 -0.194 0.000 1.128 77 F HN 0.328 nan 8.300 nan 0.000 0.466 78 K N 4.075 123.668 120.400 -1.345 0.000 2.427 78 K HA 0.506 4.826 4.320 -0.000 0.000 0.252 78 K C -1.485 174.160 176.600 -1.592 0.000 0.931 78 K CA -0.568 54.995 56.287 -1.207 0.000 0.793 78 K CB 2.017 34.047 32.500 -0.783 0.000 1.211 78 K HN 0.748 nan 8.250 nan 0.000 0.426 79 T N 1.975 115.843 114.554 -1.143 0.000 2.900 79 T HA 0.620 4.970 4.350 -0.000 0.000 0.295 79 T C -1.678 172.788 174.700 -0.391 0.000 1.044 79 T CA -0.553 61.103 62.100 -0.741 0.000 0.995 79 T CB 1.298 69.846 68.868 -0.532 0.000 1.072 79 T HN 0.245 nan 8.240 nan 0.000 0.473 80 V N 4.605 124.401 119.914 -0.196 0.000 2.623 80 V HA 0.529 4.649 4.120 -0.000 0.000 0.304 80 V C -0.381 175.644 176.094 -0.115 0.000 1.054 80 V CA -1.041 61.164 62.300 -0.158 0.000 0.882 80 V CB 1.995 33.721 31.823 -0.163 0.000 1.002 80 V HN 0.824 nan 8.190 nan 0.000 0.424 81 K N 3.238 123.566 120.400 -0.119 0.000 2.156 81 K HA 0.668 4.988 4.320 -0.000 0.000 0.271 81 K C -1.616 174.821 176.600 -0.272 0.000 0.995 81 K CA -0.529 55.755 56.287 -0.004 0.000 0.890 81 K CB 1.573 34.185 32.500 0.186 0.000 1.073 81 K HN 0.585 nan 8.250 nan 0.000 0.454 82 Y N 1.229 121.443 120.300 -0.143 0.000 2.446 82 Y HA 0.338 4.888 4.550 -0.000 0.000 0.345 82 Y C -0.763 174.876 175.900 -0.435 0.000 0.984 82 Y CA -0.680 57.317 58.100 -0.171 0.000 1.058 82 Y CB 1.374 39.733 38.460 -0.169 0.000 1.220 82 Y HN 0.425 nan 8.280 nan 0.000 0.455 83 Y N 2.336 122.736 120.300 0.167 0.000 2.446 83 Y HA 0.467 5.017 4.550 -0.000 0.000 0.345 83 Y C -0.678 175.261 175.900 0.064 0.000 0.984 83 Y CA -1.181 56.992 58.100 0.122 0.000 1.058 83 Y CB 1.601 40.135 38.460 0.123 0.000 1.220 83 Y HN 0.435 nan 8.280 nan 0.000 0.455 84 L N 4.284 125.598 121.223 0.151 0.000 2.331 84 L HA 0.492 4.832 4.340 -0.000 0.000 0.278 84 L C -0.877 176.040 176.870 0.079 0.000 1.106 84 L CA 0.101 54.997 54.840 0.093 0.000 0.824 84 L CB 0.086 42.144 42.059 -0.001 0.000 1.142 84 L HN 0.644 nan 8.230 nan 0.000 0.443 85 M N 4.968 124.641 119.600 0.122 0.000 2.619 85 M HA 0.500 4.980 4.480 -0.000 0.000 0.297 85 M C -0.972 175.423 176.300 0.160 0.000 1.229 85 M CA -0.811 54.552 55.300 0.105 0.000 0.860 85 M CB 2.398 35.073 32.600 0.125 0.000 1.741 85 M HN 0.515 nan 8.290 nan 0.000 0.462 86 K N 0.707 121.181 120.400 0.122 0.000 2.259 86 K HA 0.461 4.781 4.320 -0.000 0.000 0.252 86 K C -1.360 175.362 176.600 0.203 0.000 0.936 86 K CA -0.812 55.581 56.287 0.177 0.000 0.810 86 K CB 1.867 34.431 32.500 0.107 0.000 1.143 86 K HN 0.614 nan 8.250 nan 0.000 0.427 87 Y N 2.486 122.873 120.300 0.144 0.000 2.597 87 Y HA -0.031 4.519 4.550 -0.000 0.000 0.336 87 Y C 0.345 176.304 175.900 0.098 0.000 1.216 87 Y CA 0.711 58.898 58.100 0.145 0.000 1.463 87 Y CB 0.827 39.356 38.460 0.116 0.000 1.303 87 Y HN 0.694 nan 8.280 nan 0.000 0.576 88 K N 3.474 123.474 120.400 -0.668 0.000 2.412 88 K HA 0.145 4.465 4.320 -0.000 0.000 0.201 88 K C -0.603 175.554 176.600 -0.739 0.000 1.275 88 K CA 0.955 56.951 56.287 -0.485 0.000 0.910 88 K CB 0.436 32.795 32.500 -0.234 0.000 1.346 88 K HN 0.927 nan 8.250 nan 0.000 0.490 89 E N -1.700 117.898 120.200 -1.005 0.000 2.427 89 E HA 0.474 4.823 4.350 -0.000 0.000 0.279 89 E C -0.603 175.920 176.600 -0.129 0.000 1.120 89 E CA -0.745 55.353 56.400 -0.504 0.000 0.869 89 E CB 1.050 30.664 29.700 -0.144 0.000 1.393 89 E HN 0.087 nan 8.360 nan 0.000 0.443 90 G N 0.363 109.281 108.800 0.197 0.000 2.662 90 G HA2 0.051 4.011 3.960 -0.000 0.000 0.686 90 G HA3 0.051 4.011 3.960 -0.000 0.000 0.686 90 G C -1.256 173.860 174.900 0.360 0.000 1.271 90 G CA -0.445 44.813 45.100 0.264 0.000 0.816 90 G HN 0.505 nan 8.290 nan 0.000 0.608 91 E N 0.320 120.649 120.200 0.215 0.000 2.227 91 E HA 0.515 4.865 4.350 -0.000 0.000 0.268 91 E C -2.440 174.221 176.600 0.102 0.000 0.907 91 E CA -1.669 54.831 56.400 0.167 0.000 0.786 91 E CB 2.039 31.795 29.700 0.094 0.000 1.191 91 E HN 0.239 nan 8.360 nan 0.000 0.411 92 P HA 0.060 nan 4.420 nan 0.000 0.262 92 P C -0.673 176.602 177.300 -0.041 0.000 1.199 92 P CA 0.413 63.507 63.100 -0.011 0.000 0.763 92 P CB 0.447 32.118 31.700 -0.048 0.000 0.790 93 R N 4.547 124.996 120.500 -0.084 0.000 2.531 93 R HA 0.304 4.644 4.340 -0.000 0.000 0.293 93 R C -2.778 173.424 176.300 -0.164 0.000 1.124 93 R CA -1.782 54.244 56.100 -0.123 0.000 0.945 93 R CB 2.311 32.526 30.300 -0.141 0.000 1.195 93 R HN 0.334 nan 8.270 nan 0.000 0.433 94 P HA 0.013 nan 4.420 nan 0.000 0.271 94 P C 0.115 177.273 177.300 -0.237 0.000 1.218 94 P CA -0.059 62.940 63.100 -0.168 0.000 0.780 94 P CB 1.006 32.622 31.700 -0.140 0.000 0.901 95 S N 1.446 117.027 115.700 -0.199 0.000 2.641 95 S HA 0.128 4.598 4.470 -0.000 0.000 0.261 95 S C 0.859 175.368 174.600 -0.150 0.000 1.257 95 S CA -0.532 57.543 58.200 -0.209 0.000 0.983 95 S CB -0.109 63.029 63.200 -0.105 0.000 0.990 95 S HN 0.533 nan 8.310 nan 0.000 0.572 96 W N 0.367 121.625 121.300 -0.071 0.000 2.465 96 W HA 0.067 4.727 4.660 -0.000 0.000 0.268 96 W C 2.328 178.812 176.519 -0.059 0.000 1.242 96 W CA 0.246 57.556 57.345 -0.058 0.000 1.248 96 W CB -0.087 29.344 29.460 -0.047 0.000 1.118 96 W HN 0.691 nan 8.180 nan 0.000 0.587 97 E N 0.092 120.385 120.200 0.154 0.000 2.358 97 E HA -0.048 4.302 4.350 -0.000 0.000 0.195 97 E C 0.751 177.356 176.600 0.008 0.000 1.010 97 E CA 0.721 57.162 56.400 0.068 0.000 0.856 97 E CB -0.296 29.430 29.700 0.043 0.000 0.795 97 E HN 0.192 nan 8.360 nan 0.000 0.504 98 V N -2.347 117.553 119.914 -0.023 0.000 3.001 98 V HA 0.346 4.466 4.120 -0.000 0.000 0.314 98 V C 0.752 176.785 176.094 -0.102 0.000 1.099 98 V CA -0.971 61.281 62.300 -0.080 0.000 0.989 98 V CB 2.279 34.042 31.823 -0.100 0.000 1.040 98 V HN -0.241 nan 8.190 nan 0.000 0.434 99 K N 0.398 120.702 120.400 -0.160 0.000 2.186 99 K HA 0.212 4.532 4.320 -0.000 0.000 0.202 99 K C -0.066 176.438 176.600 -0.160 0.000 1.052 99 K CA 1.149 57.341 56.287 -0.159 0.000 0.965 99 K CB 0.103 32.482 32.500 -0.203 0.000 0.746 99 K HN 0.873 nan 8.250 nan 0.000 0.457 100 D N -1.855 118.420 120.400 -0.210 0.000 2.653 100 D HA 0.420 5.060 4.640 -0.000 0.000 0.258 100 D C -2.048 174.225 176.300 -0.045 0.000 1.252 100 D CA -0.504 53.433 54.000 -0.106 0.000 0.777 100 D CB 1.883 42.671 40.800 -0.021 0.000 1.339 100 D HN 0.002 nan 8.370 nan 0.000 0.422 101 A N 1.793 124.647 122.820 0.058 0.000 2.381 101 A HA 0.718 5.038 4.320 -0.000 0.000 0.299 101 A C -1.022 176.589 177.584 0.045 0.000 1.049 101 A CA -0.610 51.468 52.037 0.068 0.000 0.715 101 A CB 1.329 20.300 19.000 -0.048 0.000 1.222 101 A HN 0.425 nan 8.150 nan 0.000 0.428 102 K N 2.024 122.438 120.400 0.023 0.000 2.568 102 K HA 0.612 4.932 4.320 -0.000 0.000 0.273 102 K C -1.896 174.413 176.600 -0.485 0.000 0.951 102 K CA -0.632 55.495 56.287 -0.267 0.000 0.854 102 K CB 1.317 33.590 32.500 -0.378 0.000 1.424 102 K HN 0.445 nan 8.250 nan 0.000 0.427 103 F N 2.233 121.951 119.950 -0.387 0.000 2.394 103 F HA 0.489 5.015 4.527 -0.000 0.000 0.340 103 F C -0.360 175.126 175.800 -0.523 0.000 1.105 103 F CA 0.070 57.899 58.000 -0.286 0.000 1.124 103 F CB 0.732 39.627 39.000 -0.176 0.000 1.145 103 F HN 0.290 nan 8.300 nan 0.000 0.505 104 F N 2.662 122.658 119.950 0.077 0.000 2.576 104 F HA 0.494 5.021 4.527 -0.000 0.000 0.313 104 F C -2.393 173.439 175.800 0.052 0.000 1.078 104 F CA -2.632 55.348 58.000 -0.033 0.000 0.921 104 F CB 1.696 40.577 39.000 -0.197 0.000 1.232 104 F HN 0.239 nan 8.300 nan 0.000 0.459 105 P HA 0.210 nan 4.420 nan 0.000 0.269 105 P C 1.011 178.447 177.300 0.226 0.000 1.209 105 P CA 0.150 63.364 63.100 0.190 0.000 0.776 105 P CB 0.735 32.508 31.700 0.122 0.000 0.876 106 I N 1.811 122.545 120.570 0.272 0.000 2.185 106 I HA -0.337 3.833 4.170 -0.000 0.000 0.246 106 I C 2.322 178.595 176.117 0.260 0.000 1.088 106 I CA 1.782 63.300 61.300 0.363 0.000 1.347 106 I CB -0.437 37.749 38.000 0.311 0.000 1.041 106 I HN 0.506 nan 8.210 nan 0.000 0.415 107 K N 1.081 121.572 120.400 0.152 0.000 2.032 107 K HA -0.285 4.035 4.320 -0.000 0.000 0.209 107 K C 2.134 178.762 176.600 0.047 0.000 1.048 107 K CA 2.100 58.443 56.287 0.093 0.000 0.927 107 K CB -0.121 32.414 32.500 0.059 0.000 0.712 107 K HN 0.349 nan 8.250 nan 0.000 0.441 108 E N -0.199 120.015 120.200 0.025 0.000 2.072 108 E HA -0.172 4.178 4.350 -0.000 0.000 0.191 108 E C 1.782 178.251 176.600 -0.220 0.000 0.985 108 E CA 1.029 57.383 56.400 -0.076 0.000 0.801 108 E CB -0.161 29.523 29.700 -0.027 0.000 0.750 108 E HN 0.415 nan 8.360 nan 0.000 0.452 109 A N 1.437 124.148 122.820 -0.181 0.000 1.908 109 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 109 A C 2.046 179.446 177.584 -0.307 0.000 1.181 109 A CA 1.728 53.544 52.037 -0.368 0.000 0.627 109 A CB -0.428 18.413 19.000 -0.265 0.000 0.818 109 A HN 0.184 nan 8.150 nan 0.000 0.445 110 K N -0.159 120.229 120.400 -0.021 0.000 2.103 110 K HA -0.162 4.158 4.320 -0.000 0.000 0.207 110 K C 1.943 178.508 176.600 -0.058 0.000 1.048 110 K CA 1.699 58.031 56.287 0.074 0.000 0.930 110 K CB -0.181 32.441 32.500 0.202 0.000 0.716 110 K HN 0.487 nan 8.250 nan 0.000 0.444 111 K N 0.634 120.972 120.400 -0.103 0.000 2.155 111 K HA -0.016 4.304 4.320 -0.000 0.000 0.203 111 K C 2.054 178.542 176.600 -0.187 0.000 1.052 111 K CA 0.730 56.944 56.287 -0.122 0.000 0.948 111 K CB 0.028 32.462 32.500 -0.110 0.000 0.728 111 K HN 0.068 nan 8.250 nan 0.000 0.448 112 L N 1.139 122.184 121.223 -0.298 0.000 2.179 112 L HA -0.011 4.329 4.340 -0.000 0.000 0.208 112 L C 0.891 177.590 176.870 -0.286 0.000 1.096 112 L CA 0.207 54.841 54.840 -0.344 0.000 0.779 112 L CB -0.268 41.409 42.059 -0.636 0.000 0.922 112 L HN 0.111 nan 8.230 nan 0.000 0.443 113 L N 0.755 121.786 121.223 -0.321 0.000 2.514 113 L HA -0.053 4.287 4.340 -0.000 0.000 0.280 113 L C 1.121 177.842 176.870 -0.248 0.000 1.223 113 L CA 0.335 54.987 54.840 -0.314 0.000 0.864 113 L CB 0.320 42.194 42.059 -0.308 0.000 1.118 113 L HN 0.168 nan 8.230 nan 0.000 0.494 114 K N 1.641 121.850 120.400 -0.319 0.000 2.412 114 K HA 0.143 4.463 4.320 -0.000 0.000 0.201 114 K C -0.177 176.279 176.600 -0.240 0.000 1.275 114 K CA 0.164 56.261 56.287 -0.316 0.000 0.910 114 K CB 0.094 32.320 32.500 -0.456 0.000 1.346 114 K HN 0.223 nan 8.250 nan 0.000 0.490 115 Y N 3.384 123.606 120.300 -0.130 0.000 2.717 115 Y HA -0.047 4.503 4.550 -0.000 0.000 0.330 115 Y C 1.847 177.686 175.900 -0.102 0.000 1.217 115 Y CA 0.272 58.291 58.100 -0.134 0.000 1.506 115 Y CB 0.330 38.694 38.460 -0.159 0.000 1.268 115 Y HN 0.033 nan 8.280 nan 0.000 0.561 116 K N 2.231 122.673 120.400 0.069 0.000 2.063 116 K HA -0.182 4.138 4.320 -0.000 0.000 0.208 116 K C 2.166 178.790 176.600 0.041 0.000 1.048 116 K CA 1.544 57.850 56.287 0.032 0.000 0.928 116 K CB -0.508 32.002 32.500 0.015 0.000 0.713 116 K HN 1.020 nan 8.250 nan 0.000 0.442 117 G N 1.045 109.863 108.800 0.030 0.000 2.440 117 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.218 117 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.218 117 G C 1.025 175.957 174.900 0.052 0.000 1.154 117 G CA 1.242 46.372 45.100 0.050 0.000 0.767 117 G HN 0.354 nan 8.290 nan 0.000 0.552 118 D N 0.658 121.109 120.400 0.085 0.000 2.117 118 D HA -0.051 4.589 4.640 -0.000 0.000 0.197 118 D C 2.513 178.914 176.300 0.168 0.000 0.987 118 D CA 0.888 54.963 54.000 0.124 0.000 0.829 118 D CB -0.169 40.640 40.800 0.016 0.000 0.961 118 D HN 0.316 nan 8.370 nan 0.000 0.460 119 K N 0.595 121.055 120.400 0.100 0.000 2.057 119 K HA -0.123 4.197 4.320 -0.000 0.000 0.207 119 K C 2.139 178.826 176.600 0.145 0.000 1.049 119 K CA 0.971 57.337 56.287 0.131 0.000 0.931 119 K CB -0.052 32.489 32.500 0.068 0.000 0.714 119 K HN 0.218 nan 8.250 nan 0.000 0.440 120 E N 0.596 120.849 120.200 0.088 0.000 2.051 120 E HA -0.162 4.188 4.350 -0.000 0.000 0.192 120 E C 2.038 178.667 176.600 0.048 0.000 0.991 120 E CA 0.861 57.297 56.400 0.060 0.000 0.799 120 E CB 0.017 29.744 29.700 0.044 0.000 0.748 120 E HN 0.171 nan 8.360 nan 0.000 0.449 121 I N 0.488 121.071 120.570 0.022 0.000 2.226 121 I HA -0.226 3.944 4.170 -0.000 0.000 0.245 121 I C 2.241 178.379 176.117 0.035 0.000 1.100 121 I CA 1.141 62.401 61.300 -0.068 0.000 1.374 121 I CB -0.779 37.006 38.000 -0.360 0.000 1.057 121 I HN 0.113 nan 8.210 nan 0.000 0.413 122 F N 2.184 122.141 119.950 0.012 0.000 2.186 122 F HA -0.164 4.363 4.527 -0.000 0.000 0.299 122 F C 2.447 178.293 175.800 0.076 0.000 1.090 122 F CA 1.449 59.511 58.000 0.102 0.000 1.307 122 F CB -0.318 38.832 39.000 0.249 0.000 1.019 122 F HN 0.163 nan 8.300 nan 0.000 0.489 123 E N 0.062 120.296 120.200 0.057 0.000 2.051 123 E HA -0.241 4.109 4.350 -0.000 0.000 0.192 123 E C 2.188 178.738 176.600 -0.084 0.000 0.991 123 E CA 1.522 57.888 56.400 -0.057 0.000 0.799 123 E CB -0.204 29.499 29.700 0.005 0.000 0.748 123 E HN 0.417 nan 8.360 nan 0.000 0.449 124 K N 0.478 120.849 120.400 -0.048 0.000 2.057 124 K HA -0.106 4.214 4.320 -0.000 0.000 0.207 124 K C 2.225 178.784 176.600 -0.068 0.000 1.049 124 K CA 0.993 57.246 56.287 -0.057 0.000 0.931 124 K CB -0.145 32.317 32.500 -0.064 0.000 0.714 124 K HN 0.046 nan 8.250 nan 0.000 0.440 125 A N 1.581 124.364 122.820 -0.062 0.000 1.908 125 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 125 A C 2.115 179.658 177.584 -0.069 0.000 1.181 125 A CA 1.297 53.328 52.037 -0.011 0.000 0.627 125 A CB -0.652 18.411 19.000 0.104 0.000 0.818 125 A HN 0.167 nan 8.150 nan 0.000 0.445 126 L N -0.951 120.152 121.223 -0.200 0.000 2.141 126 L HA -0.184 4.156 4.340 -0.000 0.000 0.209 126 L C 2.518 179.288 176.870 -0.166 0.000 1.094 126 L CA 1.557 56.239 54.840 -0.262 0.000 0.763 126 L CB -0.380 41.459 42.059 -0.367 0.000 0.908 126 L HN 0.383 nan 8.230 nan 0.000 0.437 127 K N -0.397 119.936 120.400 -0.112 0.000 2.103 127 K HA -0.134 4.186 4.320 -0.000 0.000 0.204 127 K C 1.987 178.566 176.600 -0.035 0.000 1.052 127 K CA 0.812 57.058 56.287 -0.068 0.000 0.945 127 K CB -0.074 32.397 32.500 -0.049 0.000 0.722 127 K HN 0.076 nan 8.250 nan 0.000 0.443 128 L N 2.293 123.508 121.223 -0.013 0.000 2.109 128 L HA -0.132 4.208 4.340 -0.000 0.000 0.207 128 L C 2.110 179.070 176.870 0.150 0.000 1.086 128 L CA 1.697 56.578 54.840 0.069 0.000 0.760 128 L CB -0.280 41.825 42.059 0.077 0.000 0.910 128 L HN 0.070 nan 8.230 nan 0.000 0.437 129 K N -1.415 119.007 120.400 0.038 0.000 2.280 129 K HA -0.153 4.167 4.320 -0.000 0.000 0.202 129 K C 1.544 178.186 176.600 0.071 0.000 1.047 129 K CA 1.262 57.570 56.287 0.035 0.000 0.942 129 K CB -0.436 31.849 32.500 -0.358 0.000 0.739 129 K HN 0.273 nan 8.250 nan 0.000 0.457 130 E N 1.913 122.107 120.200 -0.010 0.000 2.130 130 E HA -0.191 4.159 4.350 -0.000 0.000 0.196 130 E C 1.687 178.267 176.600 -0.034 0.000 0.998 130 E CA 1.434 57.813 56.400 -0.035 0.000 0.806 130 E CB -0.071 29.599 29.700 -0.050 0.000 0.738 130 E HN 0.530 nan 8.360 nan 0.000 0.459 131 K N -0.238 120.129 120.400 -0.056 0.000 2.147 131 K HA -0.096 4.224 4.320 -0.000 0.000 0.205 131 K C 1.497 177.857 176.600 -0.400 0.000 1.049 131 K CA 1.022 57.140 56.287 -0.282 0.000 0.936 131 K CB -0.124 32.079 32.500 -0.496 0.000 0.722 131 K HN 0.109 nan 8.250 nan 0.000 0.446 132 F N 1.596 121.526 119.950 -0.034 0.000 2.664 132 F HA 0.148 4.675 4.527 -0.000 0.000 0.303 132 F C -0.180 175.601 175.800 -0.031 0.000 1.092 132 F CA -0.549 57.439 58.000 -0.019 0.000 1.305 132 F CB -0.281 38.718 39.000 -0.001 0.000 1.054 132 F HN -0.057 nan 8.300 nan 0.000 0.565 133 K N 0.055 120.505 120.400 0.084 0.000 4.007 133 K HA -0.230 4.090 4.320 -0.000 0.000 0.279 133 K C -1.105 175.511 176.600 0.027 0.000 0.919 133 K CA 0.193 56.496 56.287 0.027 0.000 0.800 133 K CB -2.112 30.397 32.500 0.015 0.000 1.572 133 K HN 0.236 nan 8.250 nan 0.000 0.443 134 L N 0.000 121.210 121.223 -0.022 0.000 2.949 134 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 134 L CA 0.000 54.802 54.840 -0.063 0.000 0.813 134 L CB 0.000 41.967 42.059 -0.154 0.000 0.961 134 L HN 0.000 nan 8.230 nan 0.000 0.502