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 1zye_1_H DATA FIRST_RESID 2 DATA SEQUENCE PAVTQHAPYF KGTAVVSGEF KEISLDDFKG KYLVLFFYPL DFTFVCPTEI DATA SEQUENCE IAFSDKASEF HDVNCEVVAV SVDSHFSHLA WINTPRKNGG LGHMNIALLS DATA SEQUENCE DLTKQISRDY GVLLEGPGLA LRGLFIIDPN GVIKHLSVND LPVGRSVEET DATA SEQUENCE LRLVKAFQFV EA 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.316 177.300 0.027 0.000 1.155 2 P CA 0.000 63.026 63.100 -0.123 0.000 0.800 2 P CB 0.000 31.592 31.700 -0.179 0.000 0.726 3 A N 0.187 123.019 122.820 0.019 0.000 2.527 3 A HA 0.710 5.030 4.320 -0.001 0.000 0.293 3 A C -0.442 177.166 177.584 0.041 0.000 1.117 3 A CA -0.750 51.318 52.037 0.051 0.000 0.723 3 A CB 1.729 20.746 19.000 0.028 0.000 1.313 3 A HN 0.099 nan 8.150 nan 0.000 0.411 4 V N 2.324 122.265 119.914 0.045 0.000 2.157 4 V HA 0.345 4.464 4.120 -0.001 0.000 0.241 4 V C 0.596 176.693 176.094 0.006 0.000 1.349 4 V CA 1.249 63.570 62.300 0.034 0.000 1.319 4 V CB -1.585 30.265 31.823 0.045 0.000 1.421 4 V HN 1.208 nan 8.190 nan 0.000 0.501 5 T N -0.518 114.022 114.554 -0.024 0.000 5.188 5 T HA -0.013 4.337 4.350 -0.001 0.000 0.317 5 T C -0.006 174.630 174.700 -0.107 0.000 0.963 5 T CA -0.585 61.480 62.100 -0.058 0.000 0.458 5 T CB -0.639 68.212 68.868 -0.029 0.000 0.669 5 T HN 0.533 nan 8.240 nan 0.000 0.415 6 Q N 1.049 120.796 119.800 -0.090 0.000 2.241 6 Q HA 0.478 4.818 4.340 -0.001 0.000 0.262 6 Q C -0.590 175.326 176.000 -0.139 0.000 1.014 6 Q CA -0.963 54.786 55.803 -0.090 0.000 0.885 6 Q CB 1.250 29.979 28.738 -0.014 0.000 1.311 6 Q HN 0.487 nan 8.270 nan 0.000 0.461 7 H N 0.138 119.193 119.070 -0.024 0.000 2.848 7 H HA 0.196 4.752 4.556 -0.001 0.000 0.341 7 H C -0.036 175.265 175.328 -0.046 0.000 1.060 7 H CA -0.035 56.001 56.048 -0.021 0.000 1.444 7 H CB 0.673 30.429 29.762 -0.011 0.000 1.446 7 H HN 0.682 nan 8.280 nan 0.000 0.583 8 A N 5.252 128.109 122.820 0.061 0.000 2.483 8 A HA 0.165 4.485 4.320 -0.001 0.000 0.238 8 A C -1.913 175.641 177.584 -0.050 0.000 1.070 8 A CA -1.063 50.955 52.037 -0.031 0.000 0.770 8 A CB -0.413 18.657 19.000 0.116 0.000 1.008 8 A HN 0.472 nan 8.150 nan 0.000 0.497 9 P HA 0.038 nan 4.420 nan 0.000 0.267 9 P C -0.374 176.986 177.300 0.101 0.000 1.200 9 P CA 0.228 63.219 63.100 -0.182 0.000 0.772 9 P CB 0.146 31.549 31.700 -0.495 0.000 0.855 10 Y N 4.074 124.392 120.300 0.030 0.000 2.683 10 Y HA 0.252 4.802 4.550 -0.001 0.000 0.340 10 Y C -0.009 176.023 175.900 0.219 0.000 1.245 10 Y CA 0.398 58.532 58.100 0.056 0.000 1.485 10 Y CB -0.066 38.387 38.460 -0.011 0.000 1.328 10 Y HN 0.306 nan 8.280 nan 0.000 0.603 11 F N 3.706 123.260 119.950 -0.660 0.000 2.608 11 F HA 0.692 5.218 4.527 -0.001 0.000 0.309 11 F C -1.475 173.937 175.800 -0.646 0.000 1.103 11 F CA -1.357 56.388 58.000 -0.426 0.000 0.954 11 F CB 1.486 40.422 39.000 -0.107 0.000 1.267 11 F HN 0.386 nan 8.300 nan 0.000 0.444 12 K N 1.667 121.975 120.400 -0.154 0.000 2.444 12 K HA 0.893 5.213 4.320 -0.001 0.000 0.252 12 K C -0.866 175.780 176.600 0.076 0.000 0.993 12 K CA -1.014 55.227 56.287 -0.078 0.000 0.847 12 K CB 2.501 35.008 32.500 0.011 0.000 1.340 12 K HN 1.331 nan 8.250 nan 0.000 0.446 13 G N 0.326 109.157 108.800 0.051 0.000 2.347 13 G HA2 0.075 4.034 3.960 -0.001 0.000 0.303 13 G HA3 0.075 4.034 3.960 -0.001 0.000 0.303 13 G C -1.476 173.409 174.900 -0.025 0.000 1.481 13 G CA -0.883 44.230 45.100 0.022 0.000 0.914 13 G HN 0.378 nan 8.290 nan 0.000 0.638 14 T N 1.108 115.590 114.554 -0.120 0.000 2.779 14 T HA 0.597 4.946 4.350 -0.001 0.000 0.296 14 T C 0.661 175.295 174.700 -0.110 0.000 0.938 14 T CA 0.899 62.861 62.100 -0.231 0.000 1.119 14 T CB 1.028 69.496 68.868 -0.666 0.000 0.891 14 T HN 1.327 nan 8.240 nan 0.000 0.526 15 A N 3.145 125.958 122.820 -0.012 0.000 2.330 15 A HA 0.701 5.020 4.320 -0.001 0.000 0.329 15 A C -0.149 177.525 177.584 0.150 0.000 1.135 15 A CA -0.751 51.334 52.037 0.080 0.000 0.817 15 A CB 1.088 20.138 19.000 0.084 0.000 1.269 15 A HN 0.638 nan 8.150 nan 0.000 0.469 16 V N 3.150 123.185 119.914 0.201 0.000 2.322 16 V HA 0.102 4.222 4.120 -0.001 0.000 0.258 16 V C 1.067 177.220 176.094 0.098 0.000 1.074 16 V CA 0.033 62.462 62.300 0.216 0.000 0.909 16 V CB 0.258 32.230 31.823 0.249 0.000 1.090 16 V HN 0.742 nan 8.190 nan 0.000 0.486 17 V N 3.636 123.598 119.914 0.080 0.000 2.283 17 V HA -0.075 4.045 4.120 -0.001 0.000 0.239 17 V C 1.782 177.889 176.094 0.022 0.000 1.035 17 V CA 1.987 64.317 62.300 0.050 0.000 1.018 17 V CB 0.358 32.211 31.823 0.050 0.000 0.658 17 V HN 0.826 nan 8.190 nan 0.000 0.459 18 S N -0.379 115.327 115.700 0.010 0.000 2.965 18 S HA 0.281 4.751 4.470 -0.001 0.000 0.165 18 S C 1.453 176.047 174.600 -0.011 0.000 0.735 18 S CA 0.436 58.636 58.200 0.001 0.000 0.985 18 S CB -0.092 63.115 63.200 0.011 0.000 0.675 18 S HN 0.522 nan 8.310 nan 0.000 0.592 19 G N 0.816 109.604 108.800 -0.021 0.000 3.233 19 G HA2 0.349 4.308 3.960 -0.001 0.000 0.234 19 G HA3 0.349 4.308 3.960 -0.001 0.000 0.234 19 G C -0.105 174.712 174.900 -0.138 0.000 1.137 19 G CA -0.060 45.013 45.100 -0.044 0.000 0.763 19 G HN 0.375 nan 8.290 nan 0.000 0.549 20 E N -0.442 119.682 120.200 -0.125 0.000 2.263 20 E HA 0.532 4.882 4.350 -0.001 0.000 0.264 20 E C -1.056 175.478 176.600 -0.110 0.000 0.923 20 E CA -0.959 55.309 56.400 -0.221 0.000 0.802 20 E CB 1.702 31.331 29.700 -0.119 0.000 1.228 20 E HN 0.008 nan 8.360 nan 0.000 0.417 21 F N 1.642 121.573 119.950 -0.032 0.000 2.429 21 F HA 0.390 4.916 4.527 -0.001 0.000 0.348 21 F C 0.362 176.118 175.800 -0.072 0.000 1.109 21 F CA -0.399 57.552 58.000 -0.082 0.000 1.232 21 F CB 0.513 39.422 39.000 -0.151 0.000 1.157 21 F HN 0.187 nan 8.300 nan 0.000 0.564 22 K N 1.688 122.160 120.400 0.120 0.000 2.550 22 K HA 0.207 4.527 4.320 -0.001 0.000 0.252 22 K C -1.124 175.481 176.600 0.008 0.000 0.943 22 K CA -0.623 55.691 56.287 0.046 0.000 0.806 22 K CB 1.336 33.859 32.500 0.039 0.000 1.289 22 K HN 0.437 nan 8.250 nan 0.000 0.435 23 E N 4.061 124.253 120.200 -0.012 0.000 2.366 23 E HA 0.136 4.485 4.350 -0.001 0.000 0.266 23 E C -0.168 176.427 176.600 -0.009 0.000 1.015 23 E CA 0.133 56.520 56.400 -0.021 0.000 0.906 23 E CB 0.421 30.108 29.700 -0.021 0.000 0.979 23 E HN 0.545 nan 8.360 nan 0.000 0.443 24 I N -0.536 120.043 120.570 0.015 0.000 2.647 24 I HA 0.562 4.731 4.170 -0.001 0.000 0.295 24 I C -0.269 175.843 176.117 -0.008 0.000 1.078 24 I CA -0.734 60.581 61.300 0.025 0.000 1.048 24 I CB 2.314 40.395 38.000 0.134 0.000 1.239 24 I HN 0.323 nan 8.210 nan 0.000 0.421 25 S N 4.622 120.234 115.700 -0.147 0.000 2.667 25 S HA 0.468 4.938 4.470 -0.001 0.000 0.292 25 S C 0.401 174.602 174.600 -0.665 0.000 1.126 25 S CA -0.781 57.133 58.200 -0.477 0.000 0.881 25 S CB 1.808 64.826 63.200 -0.303 0.000 1.132 25 S HN 0.935 nan 8.310 nan 0.000 0.492 26 L N 0.920 121.366 121.223 -1.295 0.000 2.187 26 L HA -0.023 4.316 4.340 -0.001 0.000 0.213 26 L C 1.496 178.308 176.870 -0.096 0.000 1.100 26 L CA 2.083 56.482 54.840 -0.735 0.000 0.765 26 L CB -0.863 40.834 42.059 -0.605 0.000 0.904 26 L HN 0.761 nan 8.230 nan 0.000 0.437 27 D N -0.260 120.085 120.400 -0.092 0.000 2.178 27 D HA -0.158 4.481 4.640 -0.001 0.000 0.202 27 D C 1.497 177.750 176.300 -0.079 0.000 0.974 27 D CA 1.192 55.186 54.000 -0.010 0.000 0.841 27 D CB -0.219 40.599 40.800 0.030 0.000 0.953 27 D HN 0.442 nan 8.370 nan 0.000 0.478 28 D N -0.243 120.028 120.400 -0.214 0.000 2.351 28 D HA -0.123 4.516 4.640 -0.001 0.000 0.216 28 D C 0.909 176.879 176.300 -0.549 0.000 0.968 28 D CA 0.520 54.266 54.000 -0.424 0.000 0.899 28 D CB -0.264 40.158 40.800 -0.630 0.000 0.907 28 D HN 0.322 nan 8.370 nan 0.000 0.514 29 F N 0.075 120.012 119.950 -0.021 0.000 2.654 29 F HA 0.204 4.731 4.527 -0.001 0.000 0.303 29 F C 0.909 176.713 175.800 0.007 0.000 1.099 29 F CA -0.839 57.167 58.000 0.011 0.000 1.270 29 F CB 0.121 39.142 39.000 0.036 0.000 1.024 29 F HN -0.361 nan 8.300 nan 0.000 0.548 30 K N 0.777 121.230 120.400 0.088 0.000 2.448 30 K HA 0.360 4.679 4.320 -0.001 0.000 0.278 30 K C 1.285 177.917 176.600 0.053 0.000 1.009 30 K CA 1.068 57.390 56.287 0.060 0.000 0.995 30 K CB 0.242 32.757 32.500 0.025 0.000 0.917 30 K HN 0.365 nan 8.250 nan 0.000 0.481 31 G N 2.891 111.718 108.800 0.044 0.000 2.166 31 G HA2 -0.305 3.655 3.960 -0.001 0.000 0.260 31 G HA3 -0.305 3.655 3.960 -0.001 0.000 0.260 31 G C -0.484 174.464 174.900 0.080 0.000 0.986 31 G CA 0.940 46.068 45.100 0.047 0.000 0.683 31 G HN 0.570 nan 8.290 nan 0.000 0.527 32 K N -1.199 119.262 120.400 0.101 0.000 2.443 32 K HA 0.582 4.901 4.320 -0.001 0.000 0.251 32 K C -0.918 175.766 176.600 0.139 0.000 0.972 32 K CA -1.105 55.288 56.287 0.176 0.000 0.833 32 K CB 1.548 34.181 32.500 0.222 0.000 1.317 32 K HN 0.023 nan 8.250 nan 0.000 0.441 33 Y N 0.984 121.362 120.300 0.131 0.000 2.304 33 Y HA 0.317 4.867 4.550 -0.001 0.000 0.327 33 Y C 0.120 176.077 175.900 0.095 0.000 1.209 33 Y CA -0.264 57.907 58.100 0.118 0.000 1.299 33 Y CB 0.808 39.348 38.460 0.132 0.000 1.249 33 Y HN 0.229 nan 8.280 nan 0.000 0.519 34 L N 3.262 124.582 121.223 0.162 0.000 2.410 34 L HA 0.577 4.917 4.340 -0.001 0.000 0.270 34 L C -1.558 175.318 176.870 0.009 0.000 0.983 34 L CA -0.958 53.876 54.840 -0.010 0.000 0.822 34 L CB 1.590 43.542 42.059 -0.177 0.000 1.285 34 L HN 0.339 nan 8.230 nan 0.000 0.409 35 V N 5.794 125.662 119.914 -0.077 0.000 2.277 35 V HA 0.262 4.381 4.120 -0.001 0.000 0.269 35 V C -0.179 175.816 176.094 -0.164 0.000 1.036 35 V CA -0.401 61.856 62.300 -0.071 0.000 0.821 35 V CB 1.402 33.145 31.823 -0.134 0.000 1.052 35 V HN 0.456 nan 8.190 nan 0.000 0.462 36 L N 7.784 128.928 121.223 -0.131 0.000 2.264 36 L HA 0.722 5.062 4.340 -0.001 0.000 0.289 36 L C -0.648 176.125 176.870 -0.161 0.000 1.044 36 L CA 0.031 54.676 54.840 -0.324 0.000 0.807 36 L CB 0.810 42.586 42.059 -0.471 0.000 1.192 36 L HN 0.564 nan 8.230 nan 0.000 0.425 37 F N 3.546 123.186 119.950 -0.518 0.000 2.588 37 F HA 0.745 5.272 4.527 -0.001 0.000 0.310 37 F C -1.754 173.798 175.800 -0.414 0.000 1.082 37 F CA -1.361 56.430 58.000 -0.349 0.000 0.929 37 F CB 1.011 39.804 39.000 -0.345 0.000 1.254 37 F HN 0.221 nan 8.300 nan 0.000 0.455 38 F N 3.035 122.909 119.950 -0.126 0.000 2.492 38 F HA 0.653 5.180 4.527 -0.001 0.000 0.327 38 F C -0.634 175.189 175.800 0.038 0.000 1.079 38 F CA -0.929 56.966 58.000 -0.175 0.000 0.967 38 F CB 1.826 40.766 39.000 -0.100 0.000 1.169 38 F HN 0.623 nan 8.300 nan 0.000 0.472 39 Y N 0.800 121.112 120.300 0.020 0.000 2.581 39 Y HA 0.653 5.203 4.550 -0.001 0.000 0.345 39 Y C -2.710 173.231 175.900 0.068 0.000 1.036 39 Y CA -3.147 55.001 58.100 0.080 0.000 1.042 39 Y CB 0.549 39.058 38.460 0.080 0.000 1.289 39 Y HN 0.232 nan 8.280 nan 0.000 0.471 40 P HA -0.102 nan 4.420 nan 0.000 0.202 40 P C -0.640 176.610 177.300 -0.084 0.000 1.121 40 P CA 1.709 64.823 63.100 0.023 0.000 0.939 40 P CB 0.291 32.036 31.700 0.075 0.000 0.761 41 L N -2.511 118.716 121.223 0.007 0.000 2.424 41 L HA 0.345 4.684 4.340 -0.001 0.000 0.258 41 L C -0.586 176.234 176.870 -0.084 0.000 0.995 41 L CA -1.215 53.578 54.840 -0.079 0.000 0.821 41 L CB 1.953 43.951 42.059 -0.102 0.000 1.383 41 L HN -0.177 nan 8.230 nan 0.000 0.410 42 D N 0.892 121.126 120.400 -0.276 0.000 2.400 42 D HA 0.208 4.848 4.640 -0.001 0.000 0.238 42 D C 0.292 175.922 176.300 -1.117 0.000 1.157 42 D CA 0.486 53.843 54.000 -1.071 0.000 0.889 42 D CB 0.315 40.581 40.800 -0.890 0.000 1.199 42 D HN 0.409 nan 8.370 nan 0.000 0.436 43 F N -2.233 116.673 119.950 -1.741 0.000 3.006 43 F HA -0.256 4.270 4.527 -0.001 0.000 0.289 43 F C 0.968 176.484 175.800 -0.472 0.000 0.772 43 F CA 0.804 58.332 58.000 -0.787 0.000 1.162 43 F CB -2.730 35.973 39.000 -0.496 0.000 1.382 43 F HN 0.249 nan 8.300 nan 0.000 0.406 44 T N -2.557 111.802 114.554 -0.325 0.000 2.882 44 T HA 0.536 4.885 4.350 -0.001 0.000 0.287 44 T C 0.989 175.645 174.700 -0.074 0.000 0.992 44 T CA -0.559 61.321 62.100 -0.368 0.000 1.076 44 T CB 1.004 69.755 68.868 -0.195 0.000 0.961 44 T HN -0.008 nan 8.240 nan 0.000 0.490 45 F N 1.382 121.431 119.950 0.165 0.000 2.293 45 F HA 0.057 4.583 4.527 -0.001 0.000 0.300 45 F C 2.291 178.182 175.800 0.151 0.000 1.086 45 F CA 0.077 58.174 58.000 0.161 0.000 1.375 45 F CB -1.167 37.902 39.000 0.115 0.000 1.045 45 F HN 0.409 nan 8.300 nan 0.000 0.516 46 V N -2.311 117.756 119.914 0.255 0.000 2.788 46 V HA -0.162 3.957 4.120 -0.001 0.000 0.251 46 V C 2.241 178.440 176.094 0.174 0.000 1.068 46 V CA 0.982 63.396 62.300 0.191 0.000 1.090 46 V CB -0.829 31.085 31.823 0.152 0.000 0.710 46 V HN 0.466 nan 8.190 nan 0.000 0.467 47 C N 0.696 120.124 119.300 0.213 0.000 2.475 47 C HA 0.039 4.498 4.460 -0.001 0.000 0.279 47 C C 0.832 175.889 174.990 0.112 0.000 1.322 47 C CA 1.153 60.298 59.018 0.211 0.000 1.734 47 C CB -1.238 26.707 27.740 0.342 0.000 2.005 47 C HN 0.508 nan 8.230 nan 0.000 0.495 48 P HA -0.111 nan 4.420 nan 0.000 0.216 48 P C 1.592 178.819 177.300 -0.121 0.000 1.153 48 P CA 2.587 65.601 63.100 -0.142 0.000 0.844 48 P CB -0.504 31.126 31.700 -0.116 0.000 0.787 49 T N -1.470 113.067 114.554 -0.028 0.000 2.720 49 T HA -0.222 4.128 4.350 -0.001 0.000 0.268 49 T C 1.958 176.644 174.700 -0.023 0.000 1.037 49 T CA 1.534 63.620 62.100 -0.024 0.000 1.144 49 T CB -0.961 67.912 68.868 0.008 0.000 0.864 49 T HN 0.166 nan 8.240 nan 0.000 0.444 50 E N 0.389 120.592 120.200 0.006 0.000 2.106 50 E HA -0.067 4.282 4.350 -0.001 0.000 0.192 50 E C 2.241 178.887 176.600 0.076 0.000 0.984 50 E CA 1.091 57.511 56.400 0.032 0.000 0.806 50 E CB -0.233 29.511 29.700 0.072 0.000 0.750 50 E HN 0.710 nan 8.360 nan 0.000 0.458 51 I N 0.774 121.360 120.570 0.026 0.000 2.202 51 I HA -0.270 3.900 4.170 -0.001 0.000 0.242 51 I C 2.452 178.574 176.117 0.009 0.000 1.091 51 I CA 0.843 62.167 61.300 0.040 0.000 1.368 51 I CB -0.215 37.654 38.000 -0.217 0.000 1.058 51 I HN 0.131 nan 8.210 nan 0.000 0.410 52 I N 0.916 121.435 120.570 -0.085 0.000 2.151 52 I HA -0.370 3.800 4.170 -0.001 0.000 0.243 52 I C 2.816 178.919 176.117 -0.023 0.000 1.080 52 I CA 1.571 62.825 61.300 -0.077 0.000 1.339 52 I CB -0.471 37.467 38.000 -0.102 0.000 1.039 52 I HN 0.232 nan 8.210 nan 0.000 0.409 53 A N 0.518 123.319 122.820 -0.031 0.000 1.903 53 A HA -0.273 4.047 4.320 -0.001 0.000 0.219 53 A C 2.136 179.661 177.584 -0.098 0.000 1.191 53 A CA 1.942 53.931 52.037 -0.078 0.000 0.638 53 A CB -1.148 17.773 19.000 -0.131 0.000 0.823 53 A HN 0.373 nan 8.150 nan 0.000 0.451 54 F N -0.289 119.598 119.950 -0.106 0.000 2.113 54 F HA -0.116 4.411 4.527 -0.001 0.000 0.297 54 F C 2.978 178.762 175.800 -0.026 0.000 1.103 54 F CA 1.581 59.516 58.000 -0.108 0.000 1.248 54 F CB -0.569 38.278 39.000 -0.254 0.000 0.999 54 F HN 0.231 nan 8.300 nan 0.000 0.475 55 S N 0.014 115.805 115.700 0.150 0.000 2.372 55 S HA -0.248 4.221 4.470 -0.001 0.000 0.227 55 S C 1.782 176.434 174.600 0.087 0.000 1.044 55 S CA 2.019 60.266 58.200 0.079 0.000 1.050 55 S CB -0.487 62.712 63.200 -0.002 0.000 0.901 55 S HN 0.317 nan 8.310 nan 0.000 0.447 56 D N 1.280 121.717 120.400 0.063 0.000 2.095 56 D HA -0.073 4.567 4.640 -0.001 0.000 0.192 56 D C 1.762 178.115 176.300 0.089 0.000 0.990 56 D CA 1.095 55.128 54.000 0.056 0.000 0.836 56 D CB -0.384 40.426 40.800 0.016 0.000 0.979 56 D HN 0.416 nan 8.370 nan 0.000 0.447 57 K N 1.225 121.683 120.400 0.096 0.000 2.616 57 K HA 0.126 4.446 4.320 -0.001 0.000 0.192 57 K C 1.737 178.536 176.600 0.332 0.000 1.031 57 K CA 0.307 56.681 56.287 0.144 0.000 1.004 57 K CB -0.079 32.479 32.500 0.098 0.000 0.810 57 K HN 0.063 nan 8.250 nan 0.000 0.497 58 A N 2.434 125.447 122.820 0.322 0.000 1.869 58 A HA -0.294 4.026 4.320 -0.001 0.000 0.218 58 A C 2.486 180.423 177.584 0.588 0.000 1.203 58 A CA 2.748 55.045 52.037 0.433 0.000 0.638 58 A CB -0.887 18.310 19.000 0.328 0.000 0.831 58 A HN 0.496 nan 8.150 nan 0.000 0.450 59 S N -0.370 115.551 115.700 0.369 0.000 2.383 59 S HA -0.262 4.207 4.470 -0.001 0.000 0.229 59 S C 1.732 176.485 174.600 0.254 0.000 1.030 59 S CA 1.627 59.999 58.200 0.287 0.000 1.002 59 S CB -0.571 62.686 63.200 0.095 0.000 0.829 59 S HN 0.659 nan 8.310 nan 0.000 0.467 60 E N 0.460 120.748 120.200 0.148 0.000 2.130 60 E HA -0.112 4.238 4.350 -0.001 0.000 0.196 60 E C 1.512 178.062 176.600 -0.084 0.000 0.998 60 E CA 1.607 57.989 56.400 -0.030 0.000 0.806 60 E CB -0.258 29.336 29.700 -0.175 0.000 0.738 60 E HN 0.704 nan 8.360 nan 0.000 0.459 61 F N -0.626 119.370 119.950 0.077 0.000 2.128 61 F HA -0.089 4.438 4.527 -0.001 0.000 0.295 61 F C 2.222 178.026 175.800 0.007 0.000 1.100 61 F CA 1.413 59.426 58.000 0.022 0.000 1.260 61 F CB -0.469 38.529 39.000 -0.002 0.000 1.009 61 F HN 0.095 nan 8.300 nan 0.000 0.476 62 H N -0.074 119.145 119.070 0.249 0.000 2.353 62 H HA -0.181 4.374 4.556 -0.001 0.000 0.298 62 H C 1.809 177.202 175.328 0.109 0.000 1.103 62 H CA 1.838 57.986 56.048 0.167 0.000 1.293 62 H CB -0.540 29.303 29.762 0.134 0.000 1.372 62 H HN 0.130 nan 8.280 nan 0.000 0.501 63 D N 0.041 120.557 120.400 0.193 0.000 2.104 63 D HA -0.128 4.512 4.640 -0.001 0.000 0.194 63 D C 1.949 178.283 176.300 0.057 0.000 0.994 63 D CA 1.699 55.756 54.000 0.094 0.000 0.830 63 D CB -0.445 40.380 40.800 0.042 0.000 0.959 63 D HN 0.422 nan 8.370 nan 0.000 0.452 64 V N -1.130 118.803 119.914 0.033 0.000 3.620 64 V HA 0.130 4.250 4.120 -0.001 0.000 0.286 64 V C 0.272 176.384 176.094 0.031 0.000 1.288 64 V CA 0.167 62.462 62.300 -0.008 0.000 1.178 64 V CB -1.209 30.566 31.823 -0.080 0.000 0.986 64 V HN 0.136 nan 8.190 nan 0.000 0.431 65 N N -0.781 117.978 118.700 0.098 0.000 2.726 65 N HA -0.213 4.527 4.740 -0.001 0.000 0.253 65 N C -0.850 174.783 175.510 0.205 0.000 1.059 65 N CA 0.954 54.094 53.050 0.151 0.000 0.701 65 N CB -1.760 36.823 38.487 0.160 0.000 0.899 65 N HN 0.799 nan 8.380 nan 0.000 0.548 66 C N 1.580 120.983 119.300 0.171 0.000 2.446 66 C HA 0.502 4.962 4.460 -0.001 0.000 0.329 66 C C -0.308 174.712 174.990 0.050 0.000 1.166 66 C CA -0.812 58.332 59.018 0.211 0.000 1.341 66 C CB 0.825 28.749 27.740 0.307 0.000 1.970 66 C HN 0.416 nan 8.230 nan 0.000 0.452 67 E N 2.543 122.780 120.200 0.061 0.000 2.318 67 E HA 0.518 4.867 4.350 -0.001 0.000 0.265 67 E C -0.739 175.781 176.600 -0.133 0.000 1.069 67 E CA -0.215 56.165 56.400 -0.033 0.000 0.893 67 E CB 1.717 31.557 29.700 0.232 0.000 1.076 67 E HN 0.525 nan 8.360 nan 0.000 0.414 68 V N 1.697 121.513 119.914 -0.163 0.000 2.525 68 V HA 0.285 4.404 4.120 -0.001 0.000 0.299 68 V C -0.564 175.437 176.094 -0.156 0.000 1.034 68 V CA -0.848 61.319 62.300 -0.221 0.000 0.863 68 V CB 1.893 33.550 31.823 -0.276 0.000 0.999 68 V HN 0.411 nan 8.190 nan 0.000 0.423 69 V N 4.639 124.404 119.914 -0.248 0.000 2.531 69 V HA 0.953 5.072 4.120 -0.001 0.000 0.301 69 V C 0.122 175.922 176.094 -0.490 0.000 1.034 69 V CA -0.200 61.929 62.300 -0.286 0.000 0.865 69 V CB 1.598 33.276 31.823 -0.242 0.000 0.995 69 V HN 1.106 nan 8.190 nan 0.000 0.424 70 A N 5.619 128.104 122.820 -0.557 0.000 2.309 70 A HA 0.845 5.165 4.320 -0.001 0.000 0.298 70 A C -0.399 176.782 177.584 -0.671 0.000 1.165 70 A CA -0.124 51.289 52.037 -1.040 0.000 0.821 70 A CB 1.510 19.979 19.000 -0.885 0.000 1.102 70 A HN 1.966 nan 8.150 nan 0.000 0.500 71 V N 2.218 121.665 119.914 -0.778 0.000 2.925 71 V HA 0.889 5.008 4.120 -0.001 0.000 0.311 71 V C -0.348 175.379 176.094 -0.612 0.000 1.104 71 V CA 0.456 62.393 62.300 -0.604 0.000 0.954 71 V CB 2.214 33.526 31.823 -0.852 0.000 1.022 71 V HN 1.870 nan 8.190 nan 0.000 0.427 72 S N 3.541 118.953 115.700 -0.480 0.000 2.596 72 S HA 0.415 4.884 4.470 -0.001 0.000 0.270 72 S C 0.451 174.917 174.600 -0.223 0.000 1.155 72 S CA -0.001 57.879 58.200 -0.534 0.000 0.827 72 S CB 1.199 63.724 63.200 -1.125 0.000 1.130 72 S HN 2.094 nan 8.310 nan 0.000 0.467 73 V N -1.078 118.728 119.914 -0.181 0.000 3.383 73 V HA 0.161 4.281 4.120 -0.001 0.000 0.272 73 V C 0.104 176.116 176.094 -0.138 0.000 1.181 73 V CA 0.883 63.112 62.300 -0.118 0.000 1.171 73 V CB -1.979 29.791 31.823 -0.087 0.000 0.800 73 V HN 0.730 nan 8.190 nan 0.000 0.515 74 D N 1.547 121.835 120.400 -0.187 0.000 2.358 74 D HA 0.428 5.068 4.640 -0.001 0.000 0.244 74 D C 0.701 176.804 176.300 -0.329 0.000 1.163 74 D CA 0.597 54.466 54.000 -0.218 0.000 0.945 74 D CB 0.793 41.484 40.800 -0.181 0.000 1.152 74 D HN 0.566 nan 8.370 nan 0.000 0.451 75 S N 0.102 115.655 115.700 -0.244 0.000 2.584 75 S HA -0.026 4.443 4.470 -0.001 0.000 0.270 75 S C 1.233 175.588 174.600 -0.409 0.000 1.346 75 S CA -0.476 57.577 58.200 -0.244 0.000 1.018 75 S CB 0.553 63.681 63.200 -0.120 0.000 0.899 75 S HN 0.666 nan 8.310 nan 0.000 0.542 76 H N 0.782 119.622 119.070 -0.383 0.000 2.521 76 H HA -0.020 4.536 4.556 -0.001 0.000 0.286 76 H C 1.084 176.217 175.328 -0.324 0.000 1.034 76 H CA 0.862 56.643 56.048 -0.444 0.000 1.278 76 H CB -0.582 28.795 29.762 -0.642 0.000 1.386 76 H HN 0.640 nan 8.280 nan 0.000 0.567 77 F N 1.956 121.620 119.950 -0.477 0.000 2.113 77 F HA -0.113 4.414 4.527 -0.001 0.000 0.297 77 F C 2.917 178.766 175.800 0.082 0.000 1.103 77 F CA 1.162 59.102 58.000 -0.100 0.000 1.248 77 F CB -0.439 38.462 39.000 -0.165 0.000 0.999 77 F HN 0.091 nan 8.300 nan 0.000 0.475 78 S N -1.103 114.708 115.700 0.185 0.000 2.383 78 S HA -0.225 4.244 4.470 -0.001 0.000 0.229 78 S C 1.861 176.640 174.600 0.298 0.000 1.030 78 S CA 1.262 59.615 58.200 0.254 0.000 1.002 78 S CB -0.446 62.836 63.200 0.137 0.000 0.829 78 S HN 0.356 nan 8.310 nan 0.000 0.467 79 H N 0.494 119.651 119.070 0.147 0.000 2.352 79 H HA -0.005 4.551 4.556 -0.001 0.000 0.299 79 H C 2.018 177.481 175.328 0.225 0.000 1.097 79 H CA 1.027 57.181 56.048 0.176 0.000 1.311 79 H CB -0.771 29.083 29.762 0.153 0.000 1.377 79 H HN 0.210 nan 8.280 nan 0.000 0.504 80 L N 0.638 122.099 121.223 0.396 0.000 1.988 80 L HA -0.045 4.295 4.340 -0.001 0.000 0.207 80 L C 2.507 179.570 176.870 0.322 0.000 1.071 80 L CA 1.934 56.971 54.840 0.329 0.000 0.744 80 L CB -1.370 40.899 42.059 0.351 0.000 0.893 80 L HN 0.232 nan 8.230 nan 0.000 0.433 81 A N -1.537 121.514 122.820 0.385 0.000 2.009 81 A HA -0.318 4.002 4.320 -0.001 0.000 0.222 81 A C 2.148 180.069 177.584 0.561 0.000 1.175 81 A CA 2.228 54.539 52.037 0.457 0.000 0.651 81 A CB -1.362 17.962 19.000 0.539 0.000 0.815 81 A HN 0.720 nan 8.150 nan 0.000 0.459 82 W N -0.147 121.255 121.300 0.171 0.000 2.481 82 W HA 0.075 4.734 4.660 -0.001 0.000 0.293 82 W C 1.974 178.502 176.519 0.014 0.000 1.201 82 W CA 0.628 57.937 57.345 -0.059 0.000 1.328 82 W CB -0.636 28.550 29.460 -0.457 0.000 1.112 82 W HN 0.314 nan 8.180 nan 0.000 0.546 83 I N 1.199 121.869 120.570 0.166 0.000 2.208 83 I HA -0.390 3.780 4.170 -0.001 0.000 0.245 83 I C 1.651 177.819 176.117 0.084 0.000 1.097 83 I CA 1.538 62.865 61.300 0.045 0.000 1.363 83 I CB -0.607 37.425 38.000 0.053 0.000 1.051 83 I HN -0.097 nan 8.210 nan 0.000 0.413 84 N N 0.076 118.871 118.700 0.158 0.000 2.571 84 N HA -0.022 4.717 4.740 -0.001 0.000 0.189 84 N C 0.222 175.834 175.510 0.170 0.000 1.154 84 N CA 0.507 53.648 53.050 0.152 0.000 0.907 84 N CB -0.279 38.305 38.487 0.161 0.000 0.977 84 N HN 0.252 nan 8.380 nan 0.000 0.449 85 T N 2.864 117.548 114.554 0.217 0.000 2.780 85 T HA 0.273 4.622 4.350 -0.001 0.000 0.294 85 T C -2.510 172.260 174.700 0.117 0.000 0.949 85 T CA -1.275 60.956 62.100 0.219 0.000 1.074 85 T CB 1.702 70.800 68.868 0.384 0.000 0.910 85 T HN -0.050 nan 8.240 nan 0.000 0.501 86 P HA 0.212 nan 4.420 nan 0.000 0.267 86 P C 0.787 178.115 177.300 0.046 0.000 1.205 86 P CA -0.304 62.831 63.100 0.059 0.000 0.765 86 P CB 0.636 32.372 31.700 0.059 0.000 0.828 87 R N 2.926 123.430 120.500 0.007 0.000 2.119 87 R HA -0.252 4.087 4.340 -0.001 0.000 0.246 87 R C 2.061 178.375 176.300 0.023 0.000 1.146 87 R CA 1.647 57.739 56.100 -0.013 0.000 0.962 87 R CB -0.427 29.855 30.300 -0.029 0.000 0.863 87 R HN 0.514 nan 8.270 nan 0.000 0.442 88 K N 1.029 121.447 120.400 0.030 0.000 2.097 88 K HA -0.201 4.118 4.320 -0.001 0.000 0.214 88 K C 0.380 177.016 176.600 0.061 0.000 1.052 88 K CA 1.962 58.273 56.287 0.040 0.000 0.932 88 K CB -0.196 32.326 32.500 0.036 0.000 0.716 88 K HN 0.341 nan 8.250 nan 0.000 0.455 89 N N -0.395 118.355 118.700 0.083 0.000 2.451 89 N HA 0.101 4.841 4.740 -0.001 0.000 0.264 89 N C 0.706 176.321 175.510 0.176 0.000 1.167 89 N CA 0.675 53.795 53.050 0.116 0.000 0.898 89 N CB 1.028 39.586 38.487 0.117 0.000 1.176 89 N HN 0.463 nan 8.380 nan 0.000 0.507 90 G N -0.353 108.545 108.800 0.164 0.000 2.234 90 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.260 90 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.260 90 G C 0.607 175.653 174.900 0.245 0.000 0.987 90 G CA 0.083 45.325 45.100 0.237 0.000 0.625 90 G HN 0.653 nan 8.290 nan 0.000 0.532 91 G N -0.757 108.139 108.800 0.160 0.000 2.468 91 G HA2 0.518 4.478 3.960 -0.001 0.000 0.264 91 G HA3 0.518 4.478 3.960 -0.001 0.000 0.264 91 G C 1.154 175.783 174.900 -0.452 0.000 1.460 91 G CA 0.222 45.302 45.100 -0.032 0.000 1.060 91 G HN 0.578 nan 8.290 nan 0.000 0.543 92 L N -0.516 120.379 121.223 -0.547 0.000 2.577 92 L HA 0.313 4.652 4.340 -0.001 0.000 0.225 92 L C 1.744 178.472 176.870 -0.236 0.000 1.053 92 L CA 0.648 55.170 54.840 -0.530 0.000 0.866 92 L CB -0.422 41.226 42.059 -0.685 0.000 1.132 92 L HN 0.977 nan 8.230 nan 0.000 0.486 93 G N 0.298 109.023 108.800 -0.124 0.000 2.601 93 G HA2 -0.393 3.567 3.960 -0.001 0.000 0.252 93 G HA3 -0.393 3.567 3.960 -0.001 0.000 0.252 93 G C -0.228 174.672 174.900 0.001 0.000 1.294 93 G CA 0.315 45.402 45.100 -0.022 0.000 0.912 93 G HN 0.510 nan 8.290 nan 0.000 0.574 94 H N -0.466 118.581 119.070 -0.038 0.000 3.094 94 H HA 0.435 4.991 4.556 -0.001 0.000 0.320 94 H C 0.541 175.846 175.328 -0.038 0.000 1.000 94 H CA 1.253 57.285 56.048 -0.028 0.000 1.413 94 H CB 0.326 30.078 29.762 -0.018 0.000 1.405 94 H HN 0.702 nan 8.280 nan 0.000 0.586 95 M N 4.461 123.720 119.600 -0.568 0.000 2.321 95 M HA 0.282 4.761 4.480 -0.001 0.000 0.315 95 M C -0.192 175.838 176.300 -0.449 0.000 1.052 95 M CA -0.273 54.796 55.300 -0.385 0.000 0.936 95 M CB 1.561 34.028 32.600 -0.222 0.000 1.639 95 M HN 0.694 nan 8.290 nan 0.000 0.433 96 N N 3.749 122.322 118.700 -0.211 0.000 2.236 96 N HA 0.251 4.990 4.740 -0.001 0.000 0.196 96 N C -0.412 175.125 175.510 0.045 0.000 1.114 96 N CA 0.365 53.371 53.050 -0.073 0.000 0.859 96 N CB 0.130 38.638 38.487 0.034 0.000 0.982 96 N HN 0.693 nan 8.380 nan 0.000 0.493 97 I N -2.304 118.275 120.570 0.016 0.000 2.693 97 I HA 0.679 4.848 4.170 -0.001 0.000 0.303 97 I C -0.022 176.093 176.117 -0.004 0.000 1.025 97 I CA -1.430 59.895 61.300 0.041 0.000 1.086 97 I CB 1.668 39.682 38.000 0.024 0.000 1.268 97 I HN -0.284 nan 8.210 nan 0.000 0.440 98 A N 4.674 127.506 122.820 0.020 0.000 2.477 98 A HA 0.464 4.784 4.320 -0.001 0.000 0.246 98 A C -0.523 177.022 177.584 -0.065 0.000 1.078 98 A CA -0.075 51.969 52.037 0.013 0.000 0.770 98 A CB 0.101 19.151 19.000 0.083 0.000 1.011 98 A HN 0.603 nan 8.150 nan 0.000 0.494 99 L N 3.267 124.460 121.223 -0.050 0.000 2.301 99 L HA 0.345 4.685 4.340 -0.001 0.000 0.278 99 L C -0.427 176.457 176.870 0.024 0.000 1.022 99 L CA -0.239 54.525 54.840 -0.127 0.000 0.854 99 L CB 1.077 43.001 42.059 -0.226 0.000 1.226 99 L HN 0.695 nan 8.230 nan 0.000 0.429 100 L N 2.939 124.141 121.223 -0.035 0.000 2.290 100 L HA 0.414 4.754 4.340 -0.001 0.000 0.284 100 L C 0.489 177.463 176.870 0.173 0.000 1.078 100 L CA 0.516 55.370 54.840 0.023 0.000 0.815 100 L CB 1.316 43.283 42.059 -0.153 0.000 1.162 100 L HN 0.576 nan 8.230 nan 0.000 0.435 101 S N 3.012 118.780 115.700 0.112 0.000 2.523 101 S HA 0.223 4.693 4.470 -0.001 0.000 0.275 101 S C -0.187 174.381 174.600 -0.053 0.000 1.281 101 S CA -0.486 57.671 58.200 -0.071 0.000 1.050 101 S CB 0.314 63.435 63.200 -0.132 0.000 0.937 101 S HN 0.699 nan 8.310 nan 0.000 0.492 102 D N 4.885 125.241 120.400 -0.072 0.000 2.634 102 D HA 0.184 4.824 4.640 -0.001 0.000 0.318 102 D C 1.031 177.307 176.300 -0.041 0.000 1.226 102 D CA -0.312 53.666 54.000 -0.037 0.000 0.899 102 D CB -0.304 40.489 40.800 -0.013 0.000 1.025 102 D HN 0.548 nan 8.370 nan 0.000 0.501 103 L N 0.788 121.987 121.223 -0.040 0.000 2.191 103 L HA -0.097 4.242 4.340 -0.001 0.000 0.212 103 L C 1.699 178.556 176.870 -0.021 0.000 1.103 103 L CA 1.650 56.467 54.840 -0.039 0.000 0.769 103 L CB -0.118 41.929 42.059 -0.019 0.000 0.908 103 L HN 0.364 nan 8.230 nan 0.000 0.438 104 T N -4.850 109.701 114.554 -0.004 0.000 3.129 104 T HA 0.025 4.375 4.350 -0.001 0.000 0.251 104 T C 1.074 175.776 174.700 0.003 0.000 1.117 104 T CA 0.022 62.125 62.100 0.004 0.000 1.034 104 T CB 0.112 68.991 68.868 0.018 0.000 0.968 104 T HN 0.252 nan 8.240 nan 0.000 0.526 105 K N -0.173 120.225 120.400 -0.004 0.000 3.495 105 K HA -0.241 4.078 4.320 -0.001 0.000 0.315 105 K C 1.477 178.084 176.600 0.011 0.000 1.301 105 K CA 1.298 57.581 56.287 -0.006 0.000 0.985 105 K CB -1.032 31.458 32.500 -0.017 0.000 1.244 105 K HN 0.361 nan 8.250 nan 0.000 0.433 106 Q N -0.045 119.773 119.800 0.030 0.000 2.230 106 Q HA 0.020 4.360 4.340 -0.001 0.000 0.202 106 Q C 1.957 178.008 176.000 0.086 0.000 0.963 106 Q CA 1.224 57.056 55.803 0.049 0.000 0.866 106 Q CB 0.110 28.883 28.738 0.058 0.000 0.931 106 Q HN 0.550 nan 8.270 nan 0.000 0.452 107 I N 0.372 121.010 120.570 0.113 0.000 2.333 107 I HA -0.187 3.983 4.170 -0.001 0.000 0.246 107 I C 2.101 178.342 176.117 0.206 0.000 1.106 107 I CA 0.752 62.174 61.300 0.204 0.000 1.411 107 I CB -0.121 37.971 38.000 0.153 0.000 1.082 107 I HN 0.018 nan 8.210 nan 0.000 0.420 108 S N 0.777 116.526 115.700 0.081 0.000 2.399 108 S HA -0.209 4.261 4.470 -0.001 0.000 0.231 108 S C 1.947 176.471 174.600 -0.128 0.000 1.022 108 S CA 1.432 59.527 58.200 -0.175 0.000 0.983 108 S CB -0.412 62.701 63.200 -0.145 0.000 0.803 108 S HN 0.396 nan 8.310 nan 0.000 0.480 109 R N 2.146 122.624 120.500 -0.037 0.000 2.082 109 R HA -0.136 4.204 4.340 -0.001 0.000 0.234 109 R C 1.280 177.564 176.300 -0.028 0.000 1.136 109 R CA 2.143 58.225 56.100 -0.030 0.000 0.935 109 R CB -0.591 29.704 30.300 -0.009 0.000 0.842 109 R HN 0.168 nan 8.270 nan 0.000 0.430 110 D N -0.724 119.680 120.400 0.007 0.000 2.269 110 D HA -0.124 4.516 4.640 -0.001 0.000 0.208 110 D C 1.086 177.266 176.300 -0.200 0.000 0.963 110 D CA 1.027 54.990 54.000 -0.061 0.000 0.864 110 D CB -0.023 40.756 40.800 -0.034 0.000 0.936 110 D HN 0.382 nan 8.370 nan 0.000 0.505 111 Y N 0.121 120.315 120.300 -0.177 0.000 2.490 111 Y HA 0.233 4.782 4.550 -0.001 0.000 0.281 111 Y C 1.722 177.534 175.900 -0.147 0.000 1.174 111 Y CA 0.274 58.207 58.100 -0.278 0.000 1.295 111 Y CB 0.360 38.556 38.460 -0.441 0.000 1.062 111 Y HN -0.014 nan 8.280 nan 0.000 0.522 112 G N 0.666 109.443 108.800 -0.039 0.000 2.221 112 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.265 112 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.265 112 G C 0.609 175.489 174.900 -0.033 0.000 1.041 112 G CA 0.655 45.740 45.100 -0.025 0.000 0.807 112 G HN 0.629 nan 8.290 nan 0.000 0.502 113 V N -2.926 116.909 119.914 -0.131 0.000 3.380 113 V HA 0.677 4.797 4.120 -0.001 0.000 0.307 113 V C 0.753 176.744 176.094 -0.172 0.000 1.434 113 V CA 0.123 62.318 62.300 -0.176 0.000 1.075 113 V CB 0.624 32.249 31.823 -0.330 0.000 0.954 113 V HN 0.620 nan 8.190 nan 0.000 0.444 114 L N 2.285 123.426 121.223 -0.135 0.000 2.325 114 L HA 0.528 4.868 4.340 -0.001 0.000 0.284 114 L C -0.217 176.617 176.870 -0.060 0.000 1.089 114 L CA -0.312 54.469 54.840 -0.098 0.000 0.836 114 L CB 0.777 42.789 42.059 -0.079 0.000 1.184 114 L HN 0.175 nan 8.230 nan 0.000 0.444 115 L N 6.065 127.259 121.223 -0.050 0.000 2.407 115 L HA 0.162 4.501 4.340 -0.001 0.000 0.282 115 L C 1.546 178.398 176.870 -0.030 0.000 1.110 115 L CA 0.591 55.411 54.840 -0.033 0.000 0.863 115 L CB 0.126 42.170 42.059 -0.025 0.000 1.207 115 L HN 0.669 nan 8.230 nan 0.000 0.454 116 E N 2.662 122.847 120.200 -0.026 0.000 2.110 116 E HA -0.148 4.202 4.350 -0.001 0.000 0.193 116 E C 1.838 178.426 176.600 -0.019 0.000 0.988 116 E CA 1.116 57.503 56.400 -0.023 0.000 0.804 116 E CB 0.130 29.819 29.700 -0.019 0.000 0.745 116 E HN 0.880 nan 8.360 nan 0.000 0.458 117 G N 2.806 111.596 108.800 -0.016 0.000 2.739 117 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.216 117 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.216 117 G C -0.610 174.281 174.900 -0.015 0.000 1.298 117 G CA 1.293 46.385 45.100 -0.013 0.000 0.804 117 G HN 0.321 nan 8.290 nan 0.000 0.623 118 P HA 0.137 nan 4.420 nan 0.000 0.220 118 P C 1.070 178.356 177.300 -0.024 0.000 1.152 118 P CA 1.538 64.628 63.100 -0.018 0.000 0.812 118 P CB -0.120 31.570 31.700 -0.016 0.000 0.792 119 G N 0.207 108.991 108.800 -0.027 0.000 2.203 119 G HA2 -0.094 3.865 3.960 -0.001 0.000 0.231 119 G HA3 -0.094 3.865 3.960 -0.001 0.000 0.231 119 G C -0.261 174.614 174.900 -0.041 0.000 1.058 119 G CA 0.146 45.227 45.100 -0.032 0.000 0.781 119 G HN 0.576 nan 8.290 nan 0.000 0.496 120 L N -3.458 117.739 121.223 -0.043 0.000 2.403 120 L HA 1.007 5.346 4.340 -0.001 0.000 0.253 120 L C 0.120 176.958 176.870 -0.054 0.000 1.045 120 L CA -0.932 53.876 54.840 -0.054 0.000 0.845 120 L CB 1.417 43.445 42.059 -0.052 0.000 1.447 120 L HN 0.809 nan 8.230 nan 0.000 0.411 121 A N 1.160 123.945 122.820 -0.059 0.000 2.293 121 A HA 0.685 5.005 4.320 -0.001 0.000 0.302 121 A C -0.065 177.507 177.584 -0.019 0.000 1.119 121 A CA -0.651 51.347 52.037 -0.064 0.000 0.823 121 A CB 0.810 19.775 19.000 -0.058 0.000 1.097 121 A HN 0.726 nan 8.150 nan 0.000 0.491 122 L N 0.379 121.583 121.223 -0.031 0.000 2.479 122 L HA 0.313 4.653 4.340 -0.001 0.000 0.248 122 L C 0.856 177.770 176.870 0.073 0.000 1.205 122 L CA -0.409 54.440 54.840 0.014 0.000 0.817 122 L CB 0.388 42.442 42.059 -0.009 0.000 1.162 122 L HN 0.715 nan 8.230 nan 0.000 0.486 123 R N 0.689 121.247 120.500 0.097 0.000 3.266 123 R HA 0.188 4.528 4.340 -0.001 0.000 0.224 123 R C -0.004 176.371 176.300 0.125 0.000 1.525 123 R CA -0.303 55.894 56.100 0.162 0.000 1.364 123 R CB -0.153 30.242 30.300 0.158 0.000 1.276 123 R HN 0.660 nan 8.270 nan 0.000 0.660 124 G N 1.465 110.359 108.800 0.156 0.000 2.400 124 G HA2 0.480 4.440 3.960 -0.001 0.000 0.301 124 G HA3 0.480 4.440 3.960 -0.001 0.000 0.301 124 G C -1.046 173.926 174.900 0.120 0.000 1.154 124 G CA -0.500 44.621 45.100 0.036 0.000 0.852 124 G HN 0.370 nan 8.290 nan 0.000 0.511 125 L N 1.005 122.111 121.223 -0.195 0.000 2.431 125 L HA 0.783 5.122 4.340 -0.001 0.000 0.266 125 L C -1.597 175.050 176.870 -0.373 0.000 0.978 125 L CA -0.950 53.846 54.840 -0.074 0.000 0.822 125 L CB 1.803 43.900 42.059 0.064 0.000 1.310 125 L HN 0.451 nan 8.230 nan 0.000 0.409 126 F N 4.729 124.772 119.950 0.156 0.000 2.540 126 F HA 0.538 5.065 4.527 -0.001 0.000 0.317 126 F C -0.231 175.658 175.800 0.149 0.000 1.104 126 F CA -0.509 57.585 58.000 0.157 0.000 0.913 126 F CB 1.993 41.098 39.000 0.175 0.000 1.170 126 F HN 0.161 nan 8.300 nan 0.000 0.450 127 I N 4.809 125.595 120.570 0.360 0.000 2.328 127 I HA 0.383 4.552 4.170 -0.001 0.000 0.287 127 I C -0.750 175.472 176.117 0.174 0.000 1.012 127 I CA -0.298 61.164 61.300 0.270 0.000 1.195 127 I CB 0.882 39.063 38.000 0.301 0.000 1.350 127 I HN 0.408 nan 8.210 nan 0.000 0.464 128 I N 5.791 126.440 120.570 0.132 0.000 2.354 128 I HA 0.222 4.392 4.170 -0.001 0.000 0.292 128 I C -0.107 175.947 176.117 -0.106 0.000 0.989 128 I CA -0.775 60.546 61.300 0.035 0.000 1.188 128 I CB 1.271 39.312 38.000 0.070 0.000 1.342 128 I HN 0.544 nan 8.210 nan 0.000 0.457 129 D N 7.621 127.866 120.400 -0.259 0.000 2.358 129 D HA 0.171 4.811 4.640 -0.001 0.000 0.244 129 D C -1.795 174.239 176.300 -0.442 0.000 1.163 129 D CA -2.062 51.542 54.000 -0.661 0.000 0.945 129 D CB 0.298 40.788 40.800 -0.517 0.000 1.152 129 D HN 0.191 nan 8.370 nan 0.000 0.451 130 P HA -0.217 nan 4.420 nan 0.000 0.218 130 P C 0.192 177.451 177.300 -0.067 0.000 1.147 130 P CA 1.415 64.408 63.100 -0.178 0.000 0.827 130 P CB -0.055 31.575 31.700 -0.116 0.000 0.778 131 N N -1.564 117.091 118.700 -0.076 0.000 2.398 131 N HA 0.197 4.937 4.740 -0.001 0.000 0.188 131 N C 1.133 176.688 175.510 0.075 0.000 1.122 131 N CA 0.816 53.873 53.050 0.011 0.000 0.866 131 N CB -0.194 38.304 38.487 0.017 0.000 0.970 131 N HN 0.128 nan 8.380 nan 0.000 0.462 132 G N -0.405 108.414 108.800 0.032 0.000 2.136 132 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.242 132 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.242 132 G C -0.201 174.725 174.900 0.043 0.000 0.989 132 G CA -0.008 45.148 45.100 0.094 0.000 0.682 132 G HN 0.150 nan 8.290 nan 0.000 0.522 133 V N 1.641 121.500 119.914 -0.092 0.000 2.465 133 V HA 0.583 4.703 4.120 -0.001 0.000 0.279 133 V C 0.947 176.979 176.094 -0.104 0.000 1.045 133 V CA -0.342 61.841 62.300 -0.195 0.000 0.938 133 V CB 1.433 33.098 31.823 -0.264 0.000 0.986 133 V HN 0.696 nan 8.190 nan 0.000 0.467 134 I N 4.421 124.957 120.570 -0.058 0.000 2.471 134 I HA 0.321 4.490 4.170 -0.001 0.000 0.286 134 I C 0.804 176.892 176.117 -0.049 0.000 1.079 134 I CA 0.584 61.895 61.300 0.018 0.000 1.398 134 I CB 0.571 38.650 38.000 0.132 0.000 1.403 134 I HN 0.480 nan 8.210 nan 0.000 0.530 135 K N 4.796 125.127 120.400 -0.115 0.000 2.391 135 K HA 0.174 4.494 4.320 -0.001 0.000 0.197 135 K C -0.226 176.294 176.600 -0.134 0.000 1.087 135 K CA 0.197 56.284 56.287 -0.333 0.000 1.012 135 K CB -0.028 31.896 32.500 -0.959 0.000 0.925 135 K HN 0.879 nan 8.250 nan 0.000 0.547 136 H N 0.031 119.074 119.070 -0.046 0.000 3.038 136 H HA 0.451 5.007 4.556 -0.001 0.000 0.362 136 H C -1.848 173.544 175.328 0.106 0.000 1.167 136 H CA -1.069 55.042 56.048 0.105 0.000 1.197 136 H CB 1.139 31.047 29.762 0.244 0.000 1.840 136 H HN -0.053 nan 8.280 nan 0.000 0.540 137 L N 1.737 122.609 121.223 -0.585 0.000 2.431 137 L HA 0.815 5.154 4.340 -0.001 0.000 0.266 137 L C -1.194 175.244 176.870 -0.720 0.000 0.978 137 L CA -0.622 53.848 54.840 -0.617 0.000 0.822 137 L CB 2.215 44.051 42.059 -0.370 0.000 1.310 137 L HN 0.489 nan 8.230 nan 0.000 0.409 138 S N 1.608 117.013 115.700 -0.491 0.000 2.482 138 S HA 0.908 5.378 4.470 -0.001 0.000 0.303 138 S C -0.664 173.812 174.600 -0.207 0.000 1.091 138 S CA -0.677 57.391 58.200 -0.220 0.000 1.057 138 S CB 2.032 65.236 63.200 0.006 0.000 1.031 138 S HN 0.538 nan 8.310 nan 0.000 0.485 139 V N 3.480 123.321 119.914 -0.120 0.000 2.569 139 V HA 0.473 4.592 4.120 -0.001 0.000 0.301 139 V C -0.839 175.244 176.094 -0.019 0.000 1.044 139 V CA -0.937 61.319 62.300 -0.074 0.000 0.874 139 V CB 1.769 33.547 31.823 -0.075 0.000 1.002 139 V HN 0.758 nan 8.190 nan 0.000 0.424 140 N N 2.254 120.962 118.700 0.014 0.000 2.405 140 N HA 0.329 5.068 4.740 -0.001 0.000 0.299 140 N C -0.403 175.128 175.510 0.035 0.000 1.075 140 N CA -0.547 52.521 53.050 0.030 0.000 0.884 140 N CB 1.818 40.336 38.487 0.051 0.000 1.194 140 N HN 0.776 nan 8.380 nan 0.000 0.491 141 D N 0.758 121.176 120.400 0.030 0.000 2.383 141 D HA -0.078 4.562 4.640 -0.001 0.000 0.233 141 D C 1.552 177.881 176.300 0.049 0.000 1.233 141 D CA 0.145 54.165 54.000 0.032 0.000 0.881 141 D CB 0.835 41.652 40.800 0.028 0.000 1.212 141 D HN 0.374 nan 8.370 nan 0.000 0.467 142 L N 1.597 122.849 121.223 0.048 0.000 2.021 142 L HA -0.144 4.196 4.340 -0.001 0.000 0.215 142 L C -0.541 176.375 176.870 0.076 0.000 1.074 142 L CA 1.160 56.037 54.840 0.062 0.000 0.760 142 L CB -1.396 40.692 42.059 0.049 0.000 0.889 142 L HN 0.538 nan 8.230 nan 0.000 0.433 143 P HA 0.097 nan 4.420 nan 0.000 0.257 143 P C -0.343 177.002 177.300 0.075 0.000 1.325 143 P CA 0.568 63.713 63.100 0.075 0.000 0.850 143 P CB 0.397 32.137 31.700 0.067 0.000 1.324 144 V N 0.185 120.142 119.914 0.073 0.000 2.483 144 V HA 0.583 4.703 4.120 -0.001 0.000 0.297 144 V C 0.791 176.928 176.094 0.073 0.000 1.027 144 V CA -0.822 61.517 62.300 0.065 0.000 0.855 144 V CB 1.699 33.552 31.823 0.050 0.000 0.995 144 V HN 0.078 nan 8.190 nan 0.000 0.424 145 G N 3.608 112.448 108.800 0.067 0.000 2.467 145 G HA2 0.475 4.434 3.960 -0.001 0.000 0.257 145 G HA3 0.475 4.434 3.960 -0.001 0.000 0.257 145 G C -0.150 174.781 174.900 0.052 0.000 1.227 145 G CA -0.389 44.752 45.100 0.068 0.000 0.835 145 G HN 0.656 nan 8.290 nan 0.000 0.556 146 R N 0.075 120.611 120.500 0.060 0.000 2.679 146 R HA 0.334 4.673 4.340 -0.001 0.000 0.269 146 R C 0.721 177.016 176.300 -0.008 0.000 1.076 146 R CA -0.050 56.078 56.100 0.047 0.000 1.160 146 R CB 0.831 31.183 30.300 0.086 0.000 1.054 146 R HN 0.487 nan 8.270 nan 0.000 0.507 147 S N 1.475 117.159 115.700 -0.026 0.000 2.416 147 S HA 0.082 4.551 4.470 -0.001 0.000 0.287 147 S C 1.292 175.796 174.600 -0.161 0.000 1.139 147 S CA -0.802 57.349 58.200 -0.083 0.000 1.058 147 S CB 0.632 63.798 63.200 -0.057 0.000 0.967 147 S HN 0.443 nan 8.310 nan 0.000 0.495 148 V N 5.282 125.004 119.914 -0.319 0.000 2.332 148 V HA -0.112 4.008 4.120 -0.001 0.000 0.248 148 V C 2.659 178.603 176.094 -0.251 0.000 1.055 148 V CA 1.764 63.717 62.300 -0.579 0.000 1.038 148 V CB -0.700 30.678 31.823 -0.742 0.000 0.651 148 V HN 0.729 nan 8.190 nan 0.000 0.450 149 E N 0.071 120.161 120.200 -0.182 0.000 2.058 149 E HA -0.244 4.105 4.350 -0.001 0.000 0.194 149 E C 2.263 178.798 176.600 -0.108 0.000 0.997 149 E CA 1.660 57.977 56.400 -0.139 0.000 0.801 149 E CB -0.294 29.337 29.700 -0.116 0.000 0.746 149 E HN 0.684 nan 8.360 nan 0.000 0.450 150 E N 0.190 120.339 120.200 -0.085 0.000 2.085 150 E HA -0.126 4.224 4.350 -0.001 0.000 0.194 150 E C 1.959 178.532 176.600 -0.045 0.000 0.994 150 E CA 1.904 58.266 56.400 -0.063 0.000 0.801 150 E CB -0.437 29.237 29.700 -0.044 0.000 0.743 150 E HN 0.142 nan 8.360 nan 0.000 0.453 151 T N 1.023 115.582 114.554 0.008 0.000 2.720 151 T HA -0.164 4.185 4.350 -0.001 0.000 0.268 151 T C 1.721 176.519 174.700 0.163 0.000 1.037 151 T CA 1.345 63.511 62.100 0.110 0.000 1.144 151 T CB -0.425 68.595 68.868 0.253 0.000 0.864 151 T HN 0.172 nan 8.240 nan 0.000 0.444 152 L N 1.360 122.643 121.223 0.101 0.000 2.046 152 L HA 0.050 4.389 4.340 -0.001 0.000 0.208 152 L C 2.517 179.294 176.870 -0.154 0.000 1.077 152 L CA 1.710 56.441 54.840 -0.181 0.000 0.747 152 L CB -0.564 41.128 42.059 -0.612 0.000 0.896 152 L HN 0.055 nan 8.230 nan 0.000 0.432 153 R N -0.625 119.799 120.500 -0.128 0.000 2.091 153 R HA -0.179 4.160 4.340 -0.001 0.000 0.238 153 R C 2.312 178.542 176.300 -0.117 0.000 1.136 153 R CA 2.015 58.043 56.100 -0.120 0.000 0.959 153 R CB -0.408 29.826 30.300 -0.112 0.000 0.856 153 R HN 0.460 nan 8.270 nan 0.000 0.437 154 L N 0.083 121.246 121.223 -0.100 0.000 2.027 154 L HA -0.170 4.170 4.340 -0.001 0.000 0.206 154 L C 2.465 179.339 176.870 0.007 0.000 1.074 154 L CA 0.975 55.740 54.840 -0.124 0.000 0.745 154 L CB -0.273 41.690 42.059 -0.160 0.000 0.898 154 L HN 0.057 nan 8.230 nan 0.000 0.433 155 V N -0.190 119.787 119.914 0.105 0.000 2.287 155 V HA -0.343 3.776 4.120 -0.001 0.000 0.248 155 V C 2.463 178.540 176.094 -0.028 0.000 1.053 155 V CA 1.853 64.234 62.300 0.135 0.000 1.027 155 V CB -0.616 31.299 31.823 0.154 0.000 0.646 155 V HN 0.415 nan 8.190 nan 0.000 0.447 156 K N 0.157 120.514 120.400 -0.072 0.000 2.032 156 K HA -0.172 4.148 4.320 -0.001 0.000 0.209 156 K C 2.354 178.946 176.600 -0.013 0.000 1.048 156 K CA 1.550 57.794 56.287 -0.072 0.000 0.927 156 K CB -0.497 31.958 32.500 -0.075 0.000 0.712 156 K HN 0.480 nan 8.250 nan 0.000 0.441 157 A N 0.789 123.559 122.820 -0.082 0.000 1.908 157 A HA -0.175 4.144 4.320 -0.001 0.000 0.218 157 A C 1.921 179.413 177.584 -0.154 0.000 1.181 157 A CA 1.484 53.416 52.037 -0.177 0.000 0.627 157 A CB -0.699 18.074 19.000 -0.378 0.000 0.818 157 A HN 0.207 nan 8.150 nan 0.000 0.445 158 F N -0.175 119.804 119.950 0.048 0.000 2.206 158 F HA -0.093 4.433 4.527 -0.001 0.000 0.298 158 F C 2.674 178.555 175.800 0.134 0.000 1.090 158 F CA 1.480 59.548 58.000 0.113 0.000 1.323 158 F CB -0.611 38.505 39.000 0.193 0.000 1.028 158 F HN 0.278 nan 8.300 nan 0.000 0.492 159 Q N -0.689 119.221 119.800 0.183 0.000 2.020 159 Q HA -0.216 4.124 4.340 -0.001 0.000 0.202 159 Q C 2.158 178.264 176.000 0.178 0.000 0.982 159 Q CA 1.824 57.696 55.803 0.115 0.000 0.838 159 Q CB -0.574 28.115 28.738 -0.081 0.000 0.899 159 Q HN 0.308 nan 8.270 nan 0.000 0.423 160 F N 0.838 120.787 119.950 -0.002 0.000 2.032 160 F HA -0.297 4.229 4.527 -0.001 0.000 0.297 160 F C 2.142 177.957 175.800 0.026 0.000 1.125 160 F CA 1.636 59.632 58.000 -0.006 0.000 1.202 160 F CB -0.862 38.112 39.000 -0.043 0.000 0.958 160 F HN -0.054 nan 8.300 nan 0.000 0.491 161 V N 0.028 120.162 119.914 0.366 0.000 3.383 161 V HA -0.174 3.945 4.120 -0.001 0.000 0.272 161 V C 1.684 177.912 176.094 0.223 0.000 1.181 161 V CA 1.859 64.303 62.300 0.240 0.000 1.171 161 V CB -0.727 31.168 31.823 0.120 0.000 0.800 161 V HN 0.498 nan 8.190 nan 0.000 0.515 162 E N -0.616 119.722 120.200 0.231 0.000 2.501 162 E HA 0.476 4.826 4.350 -0.001 0.000 0.200 162 E C 0.274 176.957 176.600 0.139 0.000 1.016 162 E CA 0.474 56.988 56.400 0.191 0.000 0.921 162 E CB 0.665 30.506 29.700 0.235 0.000 1.034 162 E HN 0.668 nan 8.360 nan 0.000 0.468 163 A N 0.000 122.893 122.820 0.122 0.000 2.254 163 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 163 A CA 0.000 52.079 52.037 0.069 0.000 0.836 163 A CB 0.000 19.022 19.000 0.036 0.000 0.831 163 A HN 0.000 nan 8.150 nan 0.000 0.486