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 1mx4_1_A DATA FIRST_RESID 5 DATA SEQUENCE WGNELASAAA RGDLEQLTSL LQNNVNVNAQ NGFGRTALQV MKLGNPEIAR DATA SEQUENCE RLLLRGANPD LKDRTGFAVI HDAARAGQLD TLQTLLEFQA DVNIEDNEGN DATA SEQUENCE LPLHLAAKEG HLRVVEFLVK HTASNVGHRN HKGDTACDLA RLYGRNEVVS DATA SEQUENCE LMQANG 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 5 W HA 0.000 nan 4.660 nan 0.000 0.303 5 W C 0.000 176.506 176.519 -0.022 0.000 1.175 5 W CA 0.000 57.336 57.345 -0.015 0.000 1.226 5 W CB 0.000 29.451 29.460 -0.015 0.000 1.126 6 G N 1.493 110.429 108.800 0.227 0.000 2.440 6 G HA2 -0.278 3.683 3.960 0.002 0.000 0.218 6 G HA3 -0.278 3.683 3.960 0.002 0.000 0.218 6 G C 1.208 176.130 174.900 0.036 0.000 1.154 6 G CA 1.970 47.129 45.100 0.098 0.000 0.767 6 G HN 0.152 nan 8.290 nan 0.000 0.552 7 N N 0.462 119.178 118.700 0.026 0.000 2.135 7 N HA -0.007 4.734 4.740 0.002 0.000 0.186 7 N C 2.202 177.713 175.510 0.001 0.000 1.027 7 N CA 1.172 54.222 53.050 -0.001 0.000 0.849 7 N CB -0.237 38.249 38.487 -0.001 0.000 1.002 7 N HN 0.477 nan 8.380 nan 0.000 0.425 8 E N -0.046 120.149 120.200 -0.008 0.000 2.077 8 E HA -0.148 4.203 4.350 0.002 0.000 0.193 8 E C 1.753 178.360 176.600 0.012 0.000 0.989 8 E CA 0.545 56.937 56.400 -0.014 0.000 0.800 8 E CB -0.124 29.541 29.700 -0.057 0.000 0.746 8 E HN 0.148 nan 8.360 nan 0.000 0.452 9 L N 1.064 122.310 121.223 0.038 0.000 2.012 9 L HA -0.169 4.172 4.340 0.002 0.000 0.210 9 L C 2.242 179.118 176.870 0.011 0.000 1.073 9 L CA 2.059 56.922 54.840 0.039 0.000 0.748 9 L CB -0.623 41.472 42.059 0.060 0.000 0.891 9 L HN 0.043 nan 8.230 nan 0.000 0.431 10 A N -1.876 120.942 122.820 -0.003 0.000 1.933 10 A HA -0.232 4.089 4.320 0.002 0.000 0.218 10 A C 2.526 180.112 177.584 0.003 0.000 1.175 10 A CA 1.946 53.969 52.037 -0.023 0.000 0.628 10 A CB -1.097 17.859 19.000 -0.073 0.000 0.814 10 A HN 0.526 nan 8.150 nan 0.000 0.444 11 S N -0.430 115.279 115.700 0.015 0.000 2.356 11 S HA -0.059 4.412 4.470 0.002 0.000 0.223 11 S C 2.210 176.822 174.600 0.020 0.000 1.032 11 S CA 1.628 59.846 58.200 0.030 0.000 1.005 11 S CB -0.502 62.714 63.200 0.026 0.000 0.867 11 S HN 0.832 nan 8.310 nan 0.000 0.449 12 A N 1.318 124.144 122.820 0.011 0.000 1.902 12 A HA 0.148 4.469 4.320 0.002 0.000 0.217 12 A C 2.450 180.036 177.584 0.004 0.000 1.181 12 A CA 1.975 54.016 52.037 0.007 0.000 0.623 12 A CB -1.369 17.636 19.000 0.008 0.000 0.818 12 A HN 0.748 nan 8.150 nan 0.000 0.443 13 A N -0.161 122.660 122.820 0.002 0.000 1.873 13 A HA 0.184 4.505 4.320 0.002 0.000 0.215 13 A C 2.529 180.115 177.584 0.003 0.000 1.186 13 A CA 2.081 54.116 52.037 -0.005 0.000 0.616 13 A CB -1.111 17.882 19.000 -0.012 0.000 0.823 13 A HN 1.108 nan 8.150 nan 0.000 0.442 14 A N -0.344 122.486 122.820 0.016 0.000 1.940 14 A HA -0.169 4.151 4.320 0.002 0.000 0.219 14 A C 2.195 179.792 177.584 0.022 0.000 1.176 14 A CA 1.592 53.647 52.037 0.030 0.000 0.631 14 A CB -0.409 18.628 19.000 0.062 0.000 0.814 14 A HN 0.541 nan 8.150 nan 0.000 0.446 15 R N -1.633 118.877 120.500 0.017 0.000 2.297 15 R HA 0.188 4.529 4.340 0.002 0.000 0.197 15 R C 1.173 177.474 176.300 0.003 0.000 0.943 15 R CA 0.505 56.612 56.100 0.010 0.000 1.038 15 R CB -0.075 30.231 30.300 0.010 0.000 0.957 15 R HN 0.690 nan 8.270 nan 0.000 0.484 16 G N 1.902 110.702 108.800 -0.000 0.000 2.176 16 G HA2 -0.248 3.713 3.960 0.002 0.000 0.252 16 G HA3 -0.248 3.713 3.960 0.002 0.000 0.252 16 G C -0.458 174.438 174.900 -0.007 0.000 1.024 16 G CA 0.261 45.357 45.100 -0.007 0.000 0.755 16 G HN 0.340 nan 8.290 nan 0.000 0.507 17 D N 0.285 120.683 120.400 -0.004 0.000 2.494 17 D HA 0.340 4.981 4.640 0.002 0.000 0.217 17 D C 1.641 177.938 176.300 -0.005 0.000 1.153 17 D CA -0.621 53.376 54.000 -0.004 0.000 0.954 17 D CB 0.523 41.322 40.800 -0.001 0.000 1.034 17 D HN 0.131 nan 8.370 nan 0.000 0.518 18 L N 3.998 125.216 121.223 -0.008 0.000 2.046 18 L HA -0.093 4.248 4.340 0.002 0.000 0.208 18 L C 1.988 178.855 176.870 -0.004 0.000 1.077 18 L CA 1.884 56.719 54.840 -0.009 0.000 0.747 18 L CB -0.415 41.637 42.059 -0.012 0.000 0.896 18 L HN 0.452 nan 8.230 nan 0.000 0.432 19 E N -1.027 119.172 120.200 -0.003 0.000 2.038 19 E HA -0.345 4.006 4.350 0.002 0.000 0.195 19 E C 2.184 178.787 176.600 0.004 0.000 1.000 19 E CA 1.594 57.994 56.400 0.000 0.000 0.803 19 E CB -0.158 29.542 29.700 -0.000 0.000 0.750 19 E HN 0.580 nan 8.360 nan 0.000 0.448 20 Q N 0.629 120.431 119.800 0.003 0.000 2.084 20 Q HA -0.151 4.190 4.340 0.002 0.000 0.202 20 Q C 2.143 178.151 176.000 0.013 0.000 0.978 20 Q CA 1.341 57.148 55.803 0.007 0.000 0.844 20 Q CB -0.443 28.296 28.738 0.003 0.000 0.898 20 Q HN 0.396 nan 8.270 nan 0.000 0.426 21 L N 0.139 121.367 121.223 0.009 0.000 1.989 21 L HA -0.185 4.156 4.340 0.002 0.000 0.211 21 L C 2.310 179.190 176.870 0.016 0.000 1.071 21 L CA 2.572 57.419 54.840 0.012 0.000 0.749 21 L CB -1.045 41.013 42.059 -0.001 0.000 0.890 21 L HN 0.541 nan 8.230 nan 0.000 0.431 22 T N -4.169 110.391 114.554 0.009 0.000 2.833 22 T HA -0.148 4.203 4.350 0.002 0.000 0.269 22 T C 1.898 176.611 174.700 0.022 0.000 1.054 22 T CA 1.511 63.617 62.100 0.010 0.000 1.135 22 T CB -0.762 68.109 68.868 0.004 0.000 0.869 22 T HN 0.387 nan 8.240 nan 0.000 0.466 23 S N 1.640 117.355 115.700 0.026 0.000 2.368 23 S HA 0.070 4.541 4.470 0.002 0.000 0.224 23 S C 1.858 176.496 174.600 0.064 0.000 1.029 23 S CA 0.702 58.924 58.200 0.036 0.000 0.988 23 S CB -0.471 62.746 63.200 0.028 0.000 0.838 23 S HN 0.225 nan 8.310 nan 0.000 0.462 24 L N 1.451 122.718 121.223 0.074 0.000 2.141 24 L HA 0.114 4.455 4.340 0.002 0.000 0.209 24 L C 1.873 178.822 176.870 0.132 0.000 1.094 24 L CA 1.304 56.225 54.840 0.136 0.000 0.763 24 L CB -1.087 41.046 42.059 0.122 0.000 0.908 24 L HN 0.306 nan 8.230 nan 0.000 0.437 25 L N -0.978 120.285 121.223 0.066 0.000 2.622 25 L HA -0.121 4.220 4.340 0.002 0.000 0.233 25 L C 2.100 178.981 176.870 0.018 0.000 1.156 25 L CA 0.162 55.020 54.840 0.030 0.000 0.866 25 L CB -0.324 41.740 42.059 0.009 0.000 0.980 25 L HN 0.312 nan 8.230 nan 0.000 0.448 26 Q N -0.378 119.446 119.800 0.039 0.000 2.378 26 Q HA 0.073 4.414 4.340 0.002 0.000 0.205 26 Q C 0.487 176.498 176.000 0.020 0.000 0.954 26 Q CA 0.399 56.218 55.803 0.027 0.000 0.901 26 Q CB 0.013 28.774 28.738 0.038 0.000 0.981 26 Q HN 0.532 nan 8.270 nan 0.000 0.483 27 N N 1.124 119.846 118.700 0.037 0.000 2.379 27 N HA -0.007 4.734 4.740 0.002 0.000 0.260 27 N C 0.026 175.421 175.510 -0.191 0.000 1.254 27 N CA -0.223 52.804 53.050 -0.038 0.000 0.958 27 N CB 0.252 38.784 38.487 0.075 0.000 1.208 27 N HN -0.048 nan 8.380 nan 0.000 0.532 28 N N 0.603 119.092 118.700 -0.351 0.000 3.034 28 N HA 0.132 4.873 4.740 0.002 0.000 0.265 28 N C -1.178 174.055 175.510 -0.463 0.000 1.166 28 N CA -0.214 52.639 53.050 -0.328 0.000 1.081 28 N CB -0.093 38.222 38.487 -0.287 0.000 1.378 28 N HN 0.217 nan 8.380 nan 0.000 0.520 29 V N 2.386 122.095 119.914 -0.342 0.000 2.834 29 V HA 0.472 4.593 4.120 0.002 0.000 0.313 29 V C -0.426 175.586 176.094 -0.137 0.000 1.060 29 V CA -0.978 61.157 62.300 -0.274 0.000 0.989 29 V CB 1.660 33.409 31.823 -0.123 0.000 1.041 29 V HN 0.677 nan 8.190 nan 0.000 0.459 30 N N 3.349 121.997 118.700 -0.087 0.000 2.527 30 N HA 0.190 4.931 4.740 0.002 0.000 0.236 30 N C 0.606 176.100 175.510 -0.027 0.000 0.999 30 N CA 0.085 53.103 53.050 -0.053 0.000 0.935 30 N CB 1.337 39.799 38.487 -0.041 0.000 1.132 30 N HN 0.573 nan 8.380 nan 0.000 0.511 31 V N 0.760 120.655 119.914 -0.031 0.000 3.026 31 V HA -0.027 4.094 4.120 0.002 0.000 0.265 31 V C 0.749 176.827 176.094 -0.027 0.000 1.121 31 V CA 1.282 63.566 62.300 -0.026 0.000 1.142 31 V CB -0.553 31.247 31.823 -0.037 0.000 0.730 31 V HN 0.560 nan 8.190 nan 0.000 0.503 32 N N 1.131 119.816 118.700 -0.025 0.000 2.235 32 N HA 0.406 5.147 4.740 0.002 0.000 0.209 32 N C 0.626 176.122 175.510 -0.022 0.000 1.122 32 N CA 0.685 53.721 53.050 -0.024 0.000 0.845 32 N CB 0.818 39.294 38.487 -0.019 0.000 1.004 32 N HN 0.669 nan 8.380 nan 0.000 0.499 33 A N 0.847 123.656 122.820 -0.018 0.000 2.407 33 A HA 0.214 4.535 4.320 0.002 0.000 0.248 33 A C 0.501 178.064 177.584 -0.034 0.000 1.082 33 A CA -0.190 51.839 52.037 -0.014 0.000 0.785 33 A CB 0.581 19.587 19.000 0.010 0.000 1.020 33 A HN 0.158 nan 8.150 nan 0.000 0.489 34 Q N 1.034 120.808 119.800 -0.043 0.000 2.214 34 Q HA 0.272 4.613 4.340 0.002 0.000 0.251 34 Q C -0.357 175.579 176.000 -0.106 0.000 0.936 34 Q CA -0.924 54.828 55.803 -0.085 0.000 0.894 34 Q CB 1.098 29.793 28.738 -0.072 0.000 1.252 34 Q HN 0.896 nan 8.270 nan 0.000 0.448 35 N N -0.267 118.306 118.700 -0.211 0.000 2.431 35 N HA 0.101 4.842 4.740 0.002 0.000 0.289 35 N C 1.121 176.531 175.510 -0.167 0.000 1.277 35 N CA 0.006 52.924 53.050 -0.219 0.000 0.972 35 N CB -0.429 37.833 38.487 -0.375 0.000 1.143 35 N HN 0.622 nan 8.380 nan 0.000 0.578 36 G N -1.271 107.504 108.800 -0.041 0.000 2.499 36 G HA2 -0.193 3.768 3.960 0.002 0.000 0.221 36 G HA3 -0.193 3.768 3.960 0.002 0.000 0.221 36 G C 0.366 175.396 174.900 0.217 0.000 1.109 36 G CA 1.077 46.252 45.100 0.125 0.000 0.749 36 G HN 0.649 nan 8.290 nan 0.000 0.568 37 F N -1.588 118.371 119.950 0.015 0.000 2.855 37 F HA 0.584 5.112 4.527 0.001 0.000 0.317 37 F C 1.176 176.987 175.800 0.019 0.000 1.169 37 F CA -1.922 56.087 58.000 0.016 0.000 1.299 37 F CB -0.230 38.779 39.000 0.016 0.000 0.962 37 F HN 0.098 nan 8.300 nan 0.000 0.506 38 G N 1.293 110.040 108.800 -0.089 0.000 2.179 38 G HA2 -0.300 3.661 3.960 0.002 0.000 0.257 38 G HA3 -0.300 3.661 3.960 0.002 0.000 0.257 38 G C 0.100 174.924 174.900 -0.126 0.000 1.010 38 G CA -0.050 45.004 45.100 -0.076 0.000 0.736 38 G HN 0.566 nan 8.290 nan 0.000 0.513 39 R N 0.066 120.388 120.500 -0.296 0.000 2.637 39 R HA 0.643 4.984 4.340 0.002 0.000 0.291 39 R C 0.646 176.817 176.300 -0.215 0.000 0.963 39 R CA -0.100 55.864 56.100 -0.226 0.000 0.901 39 R CB 1.426 31.575 30.300 -0.251 0.000 1.160 39 R HN 0.321 nan 8.270 nan 0.000 0.457 40 T N -1.130 113.355 114.554 -0.114 0.000 2.874 40 T HA 0.329 4.680 4.350 0.002 0.000 0.281 40 T C 1.444 176.097 174.700 -0.078 0.000 0.994 40 T CA -0.263 61.784 62.100 -0.087 0.000 1.015 40 T CB 1.633 70.471 68.868 -0.051 0.000 1.028 40 T HN 0.607 nan 8.240 nan 0.000 0.523 41 A N 1.160 123.943 122.820 -0.061 0.000 1.903 41 A HA -0.087 4.234 4.320 0.002 0.000 0.219 41 A C 2.177 179.739 177.584 -0.037 0.000 1.191 41 A CA 2.024 54.034 52.037 -0.045 0.000 0.638 41 A CB -1.225 17.757 19.000 -0.031 0.000 0.823 41 A HN 0.900 nan 8.150 nan 0.000 0.451 42 L N -0.294 120.905 121.223 -0.039 0.000 2.042 42 L HA -0.226 4.115 4.340 0.002 0.000 0.210 42 L C 2.535 179.393 176.870 -0.019 0.000 1.076 42 L CA 2.442 57.260 54.840 -0.037 0.000 0.749 42 L CB -0.635 41.398 42.059 -0.043 0.000 0.893 42 L HN 0.534 nan 8.230 nan 0.000 0.432 43 Q N -1.097 118.695 119.800 -0.014 0.000 2.124 43 Q HA -0.139 4.202 4.340 0.002 0.000 0.202 43 Q C 1.993 178.005 176.000 0.019 0.000 0.977 43 Q CA 1.970 57.778 55.803 0.009 0.000 0.850 43 Q CB -0.195 28.549 28.738 0.010 0.000 0.901 43 Q HN 0.656 nan 8.270 nan 0.000 0.429 44 V N -2.326 117.592 119.914 0.005 0.000 3.608 44 V HA 0.132 4.253 4.120 0.002 0.000 0.269 44 V C 0.960 177.069 176.094 0.025 0.000 1.245 44 V CA -0.193 62.128 62.300 0.035 0.000 1.138 44 V CB -0.622 31.225 31.823 0.041 0.000 0.841 44 V HN 0.264 nan 8.190 nan 0.000 0.451 45 M N 2.317 121.920 119.600 0.004 0.000 2.226 45 M HA 0.021 4.502 4.480 0.002 0.000 0.352 45 M C 0.370 176.670 176.300 -0.001 0.000 1.226 45 M CA 0.524 55.822 55.300 -0.004 0.000 0.943 45 M CB 0.176 32.764 32.600 -0.020 0.000 1.805 45 M HN 0.417 nan 8.290 nan 0.000 0.465 46 K N 5.897 126.295 120.400 -0.002 0.000 2.402 46 K HA 0.212 4.532 4.320 0.002 0.000 0.285 46 K C -0.797 175.794 176.600 -0.016 0.000 1.054 46 K CA -0.300 55.984 56.287 -0.005 0.000 1.001 46 K CB 0.196 32.693 32.500 -0.004 0.000 0.946 46 K HN 0.737 nan 8.250 nan 0.000 0.473 47 L N 2.939 124.150 121.223 -0.020 0.000 2.479 47 L HA 0.057 4.398 4.340 0.002 0.000 0.270 47 L C 1.525 178.374 176.870 -0.036 0.000 1.236 47 L CA 0.964 55.785 54.840 -0.031 0.000 0.823 47 L CB 0.271 42.307 42.059 -0.037 0.000 1.098 47 L HN 1.093 nan 8.230 nan 0.000 0.500 48 G N 0.446 109.219 108.800 -0.045 0.000 2.176 48 G HA2 -0.252 3.709 3.960 0.002 0.000 0.253 48 G HA3 -0.252 3.709 3.960 0.002 0.000 0.253 48 G C 0.243 175.120 174.900 -0.039 0.000 0.979 48 G CA -0.193 44.880 45.100 -0.045 0.000 0.641 48 G HN 0.651 nan 8.290 nan 0.000 0.530 49 N N 1.002 119.680 118.700 -0.037 0.000 2.918 49 N HA 0.259 5.000 4.740 0.002 0.000 0.270 49 N C -1.513 173.973 175.510 -0.039 0.000 1.536 49 N CA -0.763 52.267 53.050 -0.034 0.000 0.877 49 N CB 1.816 40.286 38.487 -0.028 0.000 1.190 49 N HN 0.202 nan 8.380 nan 0.000 0.492 50 P HA -0.177 nan 4.420 nan 0.000 0.216 50 P C 1.162 178.434 177.300 -0.046 0.000 1.150 50 P CA 1.250 64.323 63.100 -0.045 0.000 0.843 50 P CB 0.700 32.374 31.700 -0.043 0.000 0.787 51 E N 0.349 120.526 120.200 -0.038 0.000 2.153 51 E HA -0.124 4.227 4.350 0.002 0.000 0.194 51 E C 2.104 178.672 176.600 -0.053 0.000 0.988 51 E CA 0.869 57.246 56.400 -0.038 0.000 0.811 51 E CB -1.133 28.551 29.700 -0.026 0.000 0.746 51 E HN 0.227 nan 8.360 nan 0.000 0.466 52 I N 0.098 120.638 120.570 -0.050 0.000 2.226 52 I HA -0.271 3.899 4.170 0.002 0.000 0.245 52 I C 2.306 178.375 176.117 -0.081 0.000 1.100 52 I CA 1.053 62.321 61.300 -0.054 0.000 1.374 52 I CB -0.422 37.554 38.000 -0.040 0.000 1.057 52 I HN 0.187 nan 8.210 nan 0.000 0.413 53 A N 0.768 123.534 122.820 -0.090 0.000 1.873 53 A HA -0.234 4.087 4.320 0.002 0.000 0.215 53 A C 2.444 179.895 177.584 -0.222 0.000 1.186 53 A CA 1.626 53.587 52.037 -0.127 0.000 0.616 53 A CB -0.637 18.303 19.000 -0.099 0.000 0.823 53 A HN 0.330 nan 8.150 nan 0.000 0.442 54 R N -0.770 119.608 120.500 -0.203 0.000 2.080 54 R HA -0.182 4.159 4.340 0.002 0.000 0.236 54 R C 2.298 178.415 176.300 -0.304 0.000 1.137 54 R CA 1.651 57.575 56.100 -0.294 0.000 0.943 54 R CB -0.243 29.998 30.300 -0.098 0.000 0.846 54 R HN 0.313 nan 8.270 nan 0.000 0.431 55 R N 0.618 121.021 120.500 -0.162 0.000 2.105 55 R HA -0.113 4.228 4.340 0.002 0.000 0.239 55 R C 2.319 178.536 176.300 -0.138 0.000 1.135 55 R CA 1.133 57.162 56.100 -0.117 0.000 0.967 55 R CB -0.786 29.474 30.300 -0.066 0.000 0.861 55 R HN 0.379 nan 8.270 nan 0.000 0.442 56 L N 0.209 121.337 121.223 -0.158 0.000 2.072 56 L HA -0.090 4.251 4.340 0.002 0.000 0.205 56 L C 2.400 179.153 176.870 -0.195 0.000 1.079 56 L CA 0.882 55.639 54.840 -0.139 0.000 0.752 56 L CB -0.416 41.574 42.059 -0.114 0.000 0.906 56 L HN 0.085 nan 8.230 nan 0.000 0.436 57 L N -0.955 120.055 121.223 -0.355 0.000 2.093 57 L HA -0.214 4.127 4.340 0.002 0.000 0.208 57 L C 2.417 179.061 176.870 -0.376 0.000 1.085 57 L CA 0.483 55.023 54.840 -0.500 0.000 0.755 57 L CB -0.416 40.978 42.059 -1.108 0.000 0.904 57 L HN 0.233 nan 8.230 nan 0.000 0.435 58 L N -0.228 120.787 121.223 -0.347 0.000 2.191 58 L HA -0.132 4.209 4.340 0.002 0.000 0.212 58 L C 2.320 179.186 176.870 -0.007 0.000 1.103 58 L CA 1.561 56.377 54.840 -0.040 0.000 0.769 58 L CB -0.953 41.099 42.059 -0.013 0.000 0.908 58 L HN 0.208 nan 8.230 nan 0.000 0.438 59 R N -0.561 119.906 120.500 -0.054 0.000 2.334 59 R HA 0.242 4.583 4.340 0.002 0.000 0.220 59 R C 0.996 177.282 176.300 -0.024 0.000 0.917 59 R CA 0.672 56.753 56.100 -0.032 0.000 1.073 59 R CB -0.201 30.073 30.300 -0.044 0.000 1.056 59 R HN 0.388 nan 8.270 nan 0.000 0.506 60 G N 0.112 108.903 108.800 -0.015 0.000 2.134 60 G HA2 -0.258 3.703 3.960 0.002 0.000 0.209 60 G HA3 -0.258 3.703 3.960 0.002 0.000 0.209 60 G C 0.208 175.101 174.900 -0.013 0.000 0.993 60 G CA 0.018 45.118 45.100 0.001 0.000 0.669 60 G HN 0.487 nan 8.290 nan 0.000 0.519 61 A N 0.021 122.816 122.820 -0.042 0.000 2.520 61 A HA 0.502 4.823 4.320 0.002 0.000 0.245 61 A C 0.581 178.152 177.584 -0.021 0.000 1.072 61 A CA 0.652 52.663 52.037 -0.044 0.000 0.761 61 A CB 0.093 19.047 19.000 -0.076 0.000 1.004 61 A HN 0.791 nan 8.150 nan 0.000 0.499 62 N N 3.848 122.542 118.700 -0.010 0.000 2.402 62 N HA 0.199 4.940 4.740 0.002 0.000 0.252 62 N C -1.447 174.065 175.510 0.004 0.000 1.118 62 N CA -1.695 51.358 53.050 0.005 0.000 0.945 62 N CB 0.931 39.421 38.487 0.005 0.000 1.147 62 N HN 0.425 nan 8.380 nan 0.000 0.495 63 P HA -0.025 nan 4.420 nan 0.000 0.229 63 P C -0.255 177.054 177.300 0.015 0.000 1.160 63 P CA 0.817 63.925 63.100 0.013 0.000 0.777 63 P CB 0.393 32.111 31.700 0.029 0.000 0.814 64 D N -0.168 120.242 120.400 0.018 0.000 2.328 64 D HA 0.112 4.753 4.640 0.002 0.000 0.226 64 D C 0.924 177.241 176.300 0.029 0.000 1.066 64 D CA 0.045 54.056 54.000 0.018 0.000 0.861 64 D CB 0.011 40.820 40.800 0.015 0.000 0.912 64 D HN 0.259 nan 8.370 nan 0.000 0.521 65 L N 0.925 122.165 121.223 0.028 0.000 2.461 65 L HA 0.089 4.430 4.340 0.002 0.000 0.272 65 L C 0.854 177.759 176.870 0.058 0.000 1.197 65 L CA 0.461 55.321 54.840 0.033 0.000 0.836 65 L CB 0.552 42.623 42.059 0.020 0.000 1.105 65 L HN -0.343 nan 8.230 nan 0.000 0.477 66 K N 1.168 121.603 120.400 0.059 0.000 2.208 66 K HA 0.331 4.652 4.320 0.002 0.000 0.247 66 K C -0.851 175.791 176.600 0.070 0.000 0.953 66 K CA -0.905 55.431 56.287 0.082 0.000 0.837 66 K CB 1.712 34.246 32.500 0.057 0.000 1.131 66 K HN 0.559 nan 8.250 nan 0.000 0.431 67 D N -0.038 120.423 120.400 0.101 0.000 2.539 67 D HA 0.068 4.709 4.640 0.002 0.000 0.280 67 D C 1.006 177.345 176.300 0.065 0.000 1.208 67 D CA -0.547 53.511 54.000 0.096 0.000 1.088 67 D CB 0.384 41.273 40.800 0.149 0.000 1.149 67 D HN 0.456 nan 8.370 nan 0.000 0.596 68 R N -1.255 119.293 120.500 0.080 0.000 2.174 68 R HA -0.154 4.187 4.340 0.002 0.000 0.253 68 R C 0.475 176.779 176.300 0.007 0.000 1.165 68 R CA 1.835 57.966 56.100 0.053 0.000 0.984 68 R CB -0.586 29.760 30.300 0.076 0.000 0.873 68 R HN 0.590 nan 8.270 nan 0.000 0.456 69 T N -0.875 113.678 114.554 -0.002 0.000 3.214 69 T HA 0.256 4.607 4.350 0.002 0.000 0.264 69 T C 0.616 175.033 174.700 -0.471 0.000 1.012 69 T CA 0.284 62.276 62.100 -0.180 0.000 0.901 69 T CB 0.935 69.748 68.868 -0.091 0.000 1.070 69 T HN 0.490 nan 8.240 nan 0.000 0.561 70 G N 1.742 110.396 108.800 -0.243 0.000 2.225 70 G HA2 -0.259 3.702 3.960 0.002 0.000 0.267 70 G HA3 -0.259 3.702 3.960 0.002 0.000 0.267 70 G C -0.193 174.542 174.900 -0.276 0.000 1.024 70 G CA -0.237 44.719 45.100 -0.240 0.000 0.784 70 G HN 0.510 nan 8.290 nan 0.000 0.507 71 F N 0.618 120.587 119.950 0.032 0.000 2.421 71 F HA 0.742 5.270 4.527 0.002 0.000 0.337 71 F C 0.646 176.570 175.800 0.206 0.000 1.105 71 F CA -0.687 57.372 58.000 0.098 0.000 1.049 71 F CB 1.780 40.799 39.000 0.032 0.000 1.139 71 F HN 0.310 nan 8.300 nan 0.000 0.479 72 A N 2.347 125.519 122.820 0.586 0.000 2.282 72 A HA 0.569 4.890 4.320 0.002 0.000 0.319 72 A C 0.883 178.579 177.584 0.186 0.000 1.121 72 A CA -0.596 51.588 52.037 0.246 0.000 0.836 72 A CB 0.705 19.758 19.000 0.088 0.000 1.146 72 A HN 0.651 nan 8.150 nan 0.000 0.494 73 V N 1.452 121.422 119.914 0.093 0.000 2.453 73 V HA -0.261 3.860 4.120 0.002 0.000 0.252 73 V C 2.169 178.285 176.094 0.036 0.000 1.068 73 V CA 2.352 64.686 62.300 0.057 0.000 1.070 73 V CB -1.015 30.822 31.823 0.024 0.000 0.664 73 V HN 0.832 nan 8.190 nan 0.000 0.461 74 I N -0.783 119.788 120.570 0.001 0.000 2.394 74 I HA -0.273 3.898 4.170 0.002 0.000 0.251 74 I C 2.399 178.515 176.117 -0.002 0.000 1.136 74 I CA 1.576 62.861 61.300 -0.025 0.000 1.425 74 I CB -0.127 37.832 38.000 -0.069 0.000 1.079 74 I HN 0.399 nan 8.210 nan 0.000 0.425 75 H N 0.448 119.558 119.070 0.066 0.000 2.321 75 H HA -0.192 4.365 4.556 0.001 0.000 0.300 75 H C 1.812 177.123 175.328 -0.029 0.000 1.087 75 H CA 1.849 57.934 56.048 0.062 0.000 1.319 75 H CB 0.046 29.912 29.762 0.172 0.000 1.379 75 H HN 0.341 nan 8.280 nan 0.000 0.501 76 D N 0.280 120.727 120.400 0.078 0.000 2.117 76 D HA -0.142 4.499 4.640 0.002 0.000 0.197 76 D C 2.281 178.572 176.300 -0.015 0.000 0.987 76 D CA 1.168 55.150 54.000 -0.029 0.000 0.829 76 D CB -0.487 40.297 40.800 -0.027 0.000 0.961 76 D HN 0.428 nan 8.370 nan 0.000 0.460 77 A N 1.111 123.932 122.820 0.002 0.000 1.883 77 A HA -0.083 4.238 4.320 0.002 0.000 0.217 77 A C 2.331 179.907 177.584 -0.014 0.000 1.186 77 A CA 2.415 54.441 52.037 -0.018 0.000 0.624 77 A CB -0.749 18.242 19.000 -0.014 0.000 0.822 77 A HN 0.249 nan 8.150 nan 0.000 0.444 78 A N -0.463 122.376 122.820 0.033 0.000 1.930 78 A HA -0.131 4.190 4.320 0.002 0.000 0.217 78 A C 2.236 179.892 177.584 0.121 0.000 1.175 78 A CA 1.715 53.797 52.037 0.075 0.000 0.627 78 A CB -0.450 18.617 19.000 0.112 0.000 0.815 78 A HN 0.564 nan 8.150 nan 0.000 0.443 79 R N -0.374 120.176 120.500 0.083 0.000 2.115 79 R HA -0.000 4.341 4.340 0.002 0.000 0.230 79 R C 1.824 178.229 176.300 0.175 0.000 1.111 79 R CA 1.274 57.431 56.100 0.096 0.000 0.976 79 R CB -0.281 29.999 30.300 -0.033 0.000 0.870 79 R HN 0.401 nan 8.270 nan 0.000 0.445 80 A N -0.292 122.543 122.820 0.024 0.000 2.251 80 A HA 0.242 4.563 4.320 0.002 0.000 0.209 80 A C 1.244 178.606 177.584 -0.369 0.000 1.187 80 A CA 0.510 52.511 52.037 -0.061 0.000 0.823 80 A CB -0.155 18.805 19.000 -0.067 0.000 0.846 80 A HN 0.531 nan 8.150 nan 0.000 0.486 81 G N -0.530 107.919 108.800 -0.586 0.000 2.225 81 G HA2 -0.238 3.723 3.960 0.002 0.000 0.267 81 G HA3 -0.238 3.723 3.960 0.002 0.000 0.267 81 G C 0.001 174.679 174.900 -0.371 0.000 1.024 81 G CA 0.282 44.856 45.100 -0.877 0.000 0.784 81 G HN 0.465 nan 8.290 nan 0.000 0.507 82 Q N -0.211 119.460 119.800 -0.215 0.000 2.681 82 Q HA 0.337 4.678 4.340 0.002 0.000 0.222 82 Q C 1.683 177.612 176.000 -0.119 0.000 1.258 82 Q CA -0.517 55.202 55.803 -0.141 0.000 1.014 82 Q CB 0.819 29.496 28.738 -0.101 0.000 1.384 82 Q HN 0.440 nan 8.270 nan 0.000 0.570 83 L N 2.278 123.422 121.223 -0.132 0.000 1.989 83 L HA -0.227 4.113 4.340 0.002 0.000 0.211 83 L C 1.243 178.002 176.870 -0.185 0.000 1.071 83 L CA 2.147 56.892 54.840 -0.158 0.000 0.749 83 L CB -0.233 41.727 42.059 -0.165 0.000 0.890 83 L HN 0.387 nan 8.230 nan 0.000 0.431 84 D N -0.973 119.337 120.400 -0.149 0.000 2.126 84 D HA -0.215 4.426 4.640 0.002 0.000 0.190 84 D C 2.085 178.324 176.300 -0.102 0.000 1.001 84 D CA 2.163 56.086 54.000 -0.129 0.000 0.841 84 D CB -0.514 40.231 40.800 -0.091 0.000 0.949 84 D HN 0.384 nan 8.370 nan 0.000 0.446 85 T N 0.905 115.410 114.554 -0.081 0.000 2.788 85 T HA -0.105 4.246 4.350 0.002 0.000 0.268 85 T C 2.053 176.726 174.700 -0.045 0.000 1.044 85 T CA 0.506 62.572 62.100 -0.056 0.000 1.139 85 T CB -0.311 68.526 68.868 -0.051 0.000 0.867 85 T HN 0.127 nan 8.240 nan 0.000 0.454 86 L N 0.623 121.810 121.223 -0.060 0.000 2.046 86 L HA -0.147 4.194 4.340 0.002 0.000 0.208 86 L C 2.625 179.485 176.870 -0.017 0.000 1.077 86 L CA 1.529 56.353 54.840 -0.026 0.000 0.747 86 L CB -0.341 41.706 42.059 -0.020 0.000 0.896 86 L HN 0.268 nan 8.230 nan 0.000 0.432 87 Q N -0.807 118.919 119.800 -0.125 0.000 2.046 87 Q HA -0.210 4.131 4.340 0.002 0.000 0.200 87 Q C 2.166 178.177 176.000 0.018 0.000 0.975 87 Q CA 2.222 57.946 55.803 -0.132 0.000 0.836 87 Q CB -0.424 28.109 28.738 -0.341 0.000 0.896 87 Q HN 0.718 nan 8.270 nan 0.000 0.428 88 T N -0.416 114.152 114.554 0.024 0.000 2.833 88 T HA -0.127 4.224 4.350 0.002 0.000 0.269 88 T C 1.822 176.645 174.700 0.206 0.000 1.054 88 T CA 0.632 62.808 62.100 0.128 0.000 1.135 88 T CB -0.116 68.793 68.868 0.068 0.000 0.869 88 T HN 0.009 nan 8.240 nan 0.000 0.466 89 L N 0.770 122.057 121.223 0.106 0.000 2.046 89 L HA 0.198 4.539 4.340 0.002 0.000 0.208 89 L C 2.591 179.555 176.870 0.157 0.000 1.077 89 L CA 1.407 56.311 54.840 0.107 0.000 0.747 89 L CB -0.958 41.131 42.059 0.050 0.000 0.896 89 L HN 0.366 nan 8.230 nan 0.000 0.432 90 L N -0.614 120.695 121.223 0.144 0.000 2.156 90 L HA -0.160 4.181 4.340 0.002 0.000 0.208 90 L C 2.327 179.265 176.870 0.114 0.000 1.095 90 L CA 1.037 55.960 54.840 0.138 0.000 0.770 90 L CB -0.603 41.568 42.059 0.187 0.000 0.914 90 L HN 0.437 nan 8.230 nan 0.000 0.439 91 E N -0.265 120.007 120.200 0.120 0.000 2.409 91 E HA -0.190 4.161 4.350 0.002 0.000 0.198 91 E C 0.828 177.302 176.600 -0.211 0.000 1.024 91 E CA 0.985 57.373 56.400 -0.020 0.000 0.861 91 E CB -0.147 29.537 29.700 -0.027 0.000 0.788 91 E HN 0.403 nan 8.360 nan 0.000 0.521 92 F N 1.362 121.320 119.950 0.014 0.000 2.850 92 F HA 0.220 4.748 4.527 0.001 0.000 0.306 92 F C 0.068 175.872 175.800 0.007 0.000 1.162 92 F CA -0.505 57.499 58.000 0.007 0.000 1.327 92 F CB 0.620 39.621 39.000 0.001 0.000 0.953 92 F HN -0.194 nan 8.300 nan 0.000 0.507 93 Q N -1.346 118.500 119.800 0.077 0.000 2.489 93 Q HA -0.213 4.128 4.340 0.002 0.000 0.259 93 Q C 0.359 176.396 176.000 0.062 0.000 0.934 93 Q CA 0.822 56.657 55.803 0.053 0.000 1.131 93 Q CB -2.167 26.593 28.738 0.037 0.000 1.472 93 Q HN 0.452 nan 8.270 nan 0.000 0.560 94 A N 0.982 123.850 122.820 0.080 0.000 2.483 94 A HA 0.270 4.591 4.320 0.002 0.000 0.238 94 A C 0.275 177.876 177.584 0.027 0.000 1.070 94 A CA 0.249 52.317 52.037 0.052 0.000 0.770 94 A CB 0.340 19.372 19.000 0.053 0.000 1.008 94 A HN 0.156 nan 8.150 nan 0.000 0.497 95 D N 1.831 122.234 120.400 0.005 0.000 2.338 95 D HA 0.214 4.855 4.640 0.002 0.000 0.255 95 D C 1.302 177.585 176.300 -0.029 0.000 1.237 95 D CA 0.221 54.215 54.000 -0.010 0.000 0.883 95 D CB 0.706 41.497 40.800 -0.015 0.000 1.087 95 D HN 0.302 nan 8.370 nan 0.000 0.485 96 V N 2.062 121.967 119.914 -0.015 0.000 2.759 96 V HA -0.052 4.069 4.120 0.002 0.000 0.256 96 V C 1.124 177.196 176.094 -0.035 0.000 1.080 96 V CA 0.944 63.235 62.300 -0.015 0.000 1.101 96 V CB -0.484 31.339 31.823 0.001 0.000 0.698 96 V HN 0.455 nan 8.190 nan 0.000 0.477 97 N N 0.383 119.057 118.700 -0.044 0.000 2.279 97 N HA 0.363 5.104 4.740 0.002 0.000 0.226 97 N C 0.245 175.712 175.510 -0.072 0.000 1.126 97 N CA -0.089 52.922 53.050 -0.065 0.000 0.846 97 N CB 0.819 39.263 38.487 -0.072 0.000 1.050 97 N HN 0.576 nan 8.380 nan 0.000 0.502 98 I N 1.220 121.747 120.570 -0.071 0.000 2.692 98 I HA -0.039 4.132 4.170 0.002 0.000 0.284 98 I C -0.019 176.142 176.117 0.074 0.000 1.159 98 I CA 0.125 61.403 61.300 -0.037 0.000 1.423 98 I CB 0.674 38.620 38.000 -0.090 0.000 1.380 98 I HN 0.008 nan 8.210 nan 0.000 0.580 99 E N 5.264 125.546 120.200 0.136 0.000 2.202 99 E HA 0.226 4.577 4.350 0.002 0.000 0.272 99 E C -1.064 175.611 176.600 0.126 0.000 0.951 99 E CA -0.839 55.657 56.400 0.159 0.000 0.813 99 E CB 1.231 30.952 29.700 0.036 0.000 1.151 99 E HN 0.634 nan 8.360 nan 0.000 0.398 100 D N 0.925 121.243 120.400 -0.137 0.000 2.478 100 D HA 0.036 4.676 4.640 0.002 0.000 0.274 100 D C 0.536 176.647 176.300 -0.315 0.000 1.234 100 D CA -0.438 53.319 54.000 -0.404 0.000 1.069 100 D CB 0.353 40.773 40.800 -0.632 0.000 1.113 100 D HN 0.164 nan 8.370 nan 0.000 0.571 101 N N -0.545 117.922 118.700 -0.389 0.000 2.443 101 N HA -0.115 4.626 4.740 0.002 0.000 0.184 101 N C 0.438 175.826 175.510 -0.204 0.000 1.037 101 N CA 0.669 53.587 53.050 -0.221 0.000 0.896 101 N CB -0.041 38.315 38.487 -0.218 0.000 0.959 101 N HN 0.571 nan 8.380 nan 0.000 0.442 102 E N -0.737 119.248 120.200 -0.358 0.000 2.465 102 E HA 0.215 4.566 4.350 0.002 0.000 0.195 102 E C 0.568 176.593 176.600 -0.959 0.000 1.028 102 E CA -0.126 55.986 56.400 -0.481 0.000 0.899 102 E CB 0.330 29.904 29.700 -0.211 0.000 1.032 102 E HN 0.288 nan 8.360 nan 0.000 0.468 103 G N 1.881 110.097 108.800 -0.973 0.000 2.159 103 G HA2 -0.240 3.721 3.960 0.002 0.000 0.256 103 G HA3 -0.240 3.721 3.960 0.002 0.000 0.256 103 G C 0.021 174.773 174.900 -0.247 0.000 0.977 103 G CA -0.246 44.510 45.100 -0.573 0.000 0.652 103 G HN 0.210 nan 8.290 nan 0.000 0.531 104 N N 0.381 118.884 118.700 -0.328 0.000 2.514 104 N HA 0.510 5.251 4.740 0.002 0.000 0.277 104 N C 0.753 176.239 175.510 -0.040 0.000 1.126 104 N CA 0.072 52.890 53.050 -0.387 0.000 0.978 104 N CB 1.178 39.536 38.487 -0.215 0.000 1.106 104 N HN 0.349 nan 8.380 nan 0.000 0.461 105 L N 2.417 123.723 121.223 0.139 0.000 2.400 105 L HA 0.338 4.679 4.340 0.002 0.000 0.264 105 L C -1.209 175.882 176.870 0.368 0.000 1.061 105 L CA -1.900 53.118 54.840 0.297 0.000 0.799 105 L CB 0.661 42.889 42.059 0.282 0.000 1.240 105 L HN 0.227 nan 8.230 nan 0.000 0.461 106 P HA -0.169 nan 4.420 nan 0.000 0.218 106 P C 1.560 178.980 177.300 0.200 0.000 1.148 106 P CA 0.761 63.996 63.100 0.226 0.000 0.822 106 P CB 0.221 31.961 31.700 0.066 0.000 0.784 107 L N -0.791 120.539 121.223 0.177 0.000 2.012 107 L HA -0.230 4.110 4.340 0.002 0.000 0.210 107 L C 2.079 179.010 176.870 0.102 0.000 1.073 107 L CA 2.151 57.058 54.840 0.111 0.000 0.748 107 L CB -1.443 40.647 42.059 0.053 0.000 0.891 107 L HN 0.047 nan 8.230 nan 0.000 0.431 108 H N -0.817 118.308 119.070 0.091 0.000 2.319 108 H HA -0.140 4.417 4.556 0.002 0.000 0.299 108 H C 2.163 177.508 175.328 0.028 0.000 1.092 108 H CA 2.218 58.306 56.048 0.067 0.000 1.302 108 H CB -0.398 29.413 29.762 0.083 0.000 1.373 108 H HN 0.314 nan 8.280 nan 0.000 0.497 109 L N -0.413 120.925 121.223 0.191 0.000 2.046 109 L HA -0.143 4.198 4.340 0.002 0.000 0.208 109 L C 2.722 179.618 176.870 0.044 0.000 1.077 109 L CA 1.024 55.914 54.840 0.083 0.000 0.747 109 L CB -0.642 41.480 42.059 0.105 0.000 0.896 109 L HN 0.334 nan 8.230 nan 0.000 0.432 110 A N 0.155 123.033 122.820 0.097 0.000 1.930 110 A HA -0.072 4.249 4.320 0.002 0.000 0.217 110 A C 2.556 180.145 177.584 0.008 0.000 1.175 110 A CA 1.561 53.670 52.037 0.120 0.000 0.627 110 A CB -0.586 18.507 19.000 0.155 0.000 0.815 110 A HN 0.382 nan 8.150 nan 0.000 0.443 111 A N 0.080 122.902 122.820 0.003 0.000 1.873 111 A HA -0.158 4.163 4.320 0.002 0.000 0.215 111 A C 2.135 179.673 177.584 -0.077 0.000 1.186 111 A CA 1.969 53.989 52.037 -0.028 0.000 0.616 111 A CB -0.491 18.492 19.000 -0.028 0.000 0.823 111 A HN 0.556 nan 8.150 nan 0.000 0.442 112 K N -0.523 119.808 120.400 -0.115 0.000 2.103 112 K HA -0.182 4.139 4.320 0.002 0.000 0.207 112 K C 1.342 177.730 176.600 -0.353 0.000 1.048 112 K CA 1.650 57.768 56.287 -0.282 0.000 0.930 112 K CB -0.079 32.190 32.500 -0.384 0.000 0.716 112 K HN 0.327 nan 8.250 nan 0.000 0.444 113 E N -0.579 119.430 120.200 -0.318 0.000 2.481 113 E HA 0.014 4.365 4.350 0.002 0.000 0.195 113 E C 0.858 177.157 176.600 -0.501 0.000 1.047 113 E CA 0.837 56.979 56.400 -0.430 0.000 0.867 113 E CB 0.458 29.837 29.700 -0.535 0.000 0.858 113 E HN 0.599 nan 8.360 nan 0.000 0.513 114 G N 1.821 110.427 108.800 -0.324 0.000 2.160 114 G HA2 -0.286 3.675 3.960 0.002 0.000 0.244 114 G HA3 -0.286 3.675 3.960 0.002 0.000 0.244 114 G C -0.278 174.528 174.900 -0.157 0.000 1.022 114 G CA 0.155 45.139 45.100 -0.194 0.000 0.741 114 G HN 0.463 nan 8.290 nan 0.000 0.508 115 H N -0.247 118.827 119.070 0.005 0.000 2.820 115 H HA 0.376 4.933 4.556 0.002 0.000 0.248 115 H C 1.716 177.059 175.328 0.025 0.000 1.714 115 H CA -0.620 55.435 56.048 0.012 0.000 1.334 115 H CB 0.810 30.577 29.762 0.009 0.000 1.693 115 H HN 0.193 nan 8.280 nan 0.000 0.548 116 L N 1.975 123.269 121.223 0.119 0.000 2.051 116 L HA -0.256 4.085 4.340 0.002 0.000 0.214 116 L C 2.074 179.002 176.870 0.097 0.000 1.076 116 L CA 1.818 56.709 54.840 0.085 0.000 0.758 116 L CB -0.167 41.929 42.059 0.062 0.000 0.890 116 L HN 0.503 nan 8.230 nan 0.000 0.433 117 R N -1.764 118.797 120.500 0.102 0.000 2.090 117 R HA -0.050 4.291 4.340 0.002 0.000 0.228 117 R C 2.110 178.492 176.300 0.137 0.000 1.110 117 R CA 1.269 57.429 56.100 0.101 0.000 0.973 117 R CB -0.405 29.933 30.300 0.062 0.000 0.869 117 R HN 0.299 nan 8.270 nan 0.000 0.440 118 V N 0.590 120.583 119.914 0.131 0.000 2.307 118 V HA -0.198 3.923 4.120 0.002 0.000 0.245 118 V C 2.372 178.584 176.094 0.196 0.000 1.045 118 V CA 1.470 63.864 62.300 0.157 0.000 1.024 118 V CB -0.271 31.627 31.823 0.124 0.000 0.651 118 V HN 0.088 nan 8.190 nan 0.000 0.449 119 V N 0.095 120.096 119.914 0.146 0.000 2.287 119 V HA -0.326 3.794 4.120 0.002 0.000 0.248 119 V C 2.480 178.632 176.094 0.097 0.000 1.053 119 V CA 2.474 64.836 62.300 0.103 0.000 1.027 119 V CB -0.610 31.253 31.823 0.066 0.000 0.646 119 V HN 0.704 nan 8.190 nan 0.000 0.447 120 E N -0.353 119.915 120.200 0.112 0.000 2.070 120 E HA -0.303 4.048 4.350 0.002 0.000 0.197 120 E C 2.119 178.808 176.600 0.147 0.000 1.004 120 E CA 1.973 58.436 56.400 0.104 0.000 0.805 120 E CB -0.272 29.499 29.700 0.118 0.000 0.744 120 E HN 0.557 nan 8.360 nan 0.000 0.451 121 F N 1.183 121.193 119.950 0.099 0.000 2.102 121 F HA -0.147 4.381 4.527 0.001 0.000 0.298 121 F C 1.916 177.788 175.800 0.120 0.000 1.105 121 F CA 1.382 59.483 58.000 0.169 0.000 1.239 121 F CB -0.243 38.824 39.000 0.111 0.000 0.991 121 F HN 0.011 nan 8.300 nan 0.000 0.474 122 L N -0.660 120.589 121.223 0.043 0.000 2.046 122 L HA -0.223 4.118 4.340 0.002 0.000 0.208 122 L C 2.372 179.158 176.870 -0.140 0.000 1.077 122 L CA 1.159 55.955 54.840 -0.075 0.000 0.747 122 L CB -0.868 41.228 42.059 0.062 0.000 0.896 122 L HN 0.032 nan 8.230 nan 0.000 0.432 123 V N -0.278 119.582 119.914 -0.090 0.000 2.379 123 V HA -0.230 3.891 4.120 0.002 0.000 0.245 123 V C 2.306 178.288 176.094 -0.186 0.000 1.044 123 V CA 1.690 63.926 62.300 -0.106 0.000 1.036 123 V CB -0.390 31.395 31.823 -0.063 0.000 0.664 123 V HN 0.412 nan 8.190 nan 0.000 0.453 124 K N -0.970 119.268 120.400 -0.270 0.000 2.262 124 K HA 0.054 4.375 4.320 0.002 0.000 0.200 124 K C 1.047 177.169 176.600 -0.796 0.000 1.049 124 K CA 0.812 56.796 56.287 -0.505 0.000 0.979 124 K CB 0.088 32.240 32.500 -0.578 0.000 0.773 124 K HN 0.600 nan 8.250 nan 0.000 0.474 125 H N -0.409 118.438 119.070 -0.371 0.000 2.649 125 H HA 0.113 4.670 4.556 0.001 0.000 0.258 125 H C -0.348 174.689 175.328 -0.486 0.000 1.165 125 H CA -0.299 55.487 56.048 -0.437 0.000 1.006 125 H CB 0.885 30.343 29.762 -0.507 0.000 1.743 125 H HN 0.057 nan 8.280 nan 0.000 0.609 126 T N -3.348 111.017 114.554 -0.316 0.000 2.838 126 T HA 0.622 4.973 4.350 0.002 0.000 0.292 126 T C 0.662 175.289 174.700 -0.122 0.000 1.113 126 T CA -0.500 61.477 62.100 -0.205 0.000 1.008 126 T CB 1.657 70.404 68.868 -0.201 0.000 1.259 126 T HN 0.010 nan 8.240 nan 0.000 0.520 127 A N 0.847 123.623 122.820 -0.072 0.000 2.302 127 A HA 0.499 4.820 4.320 0.002 0.000 0.219 127 A C 1.025 178.586 177.584 -0.039 0.000 1.243 127 A CA -0.436 51.571 52.037 -0.049 0.000 0.856 127 A CB -0.989 17.992 19.000 -0.031 0.000 0.893 127 A HN 0.792 nan 8.150 nan 0.000 0.491 128 S N 2.146 117.820 115.700 -0.044 0.000 2.593 128 S HA -0.024 4.447 4.470 0.002 0.000 0.300 128 S C 0.211 174.806 174.600 -0.009 0.000 1.267 128 S CA 0.057 58.244 58.200 -0.022 0.000 1.065 128 S CB 0.001 63.189 63.200 -0.019 0.000 0.807 128 S HN 0.566 nan 8.310 nan 0.000 0.499 129 N N 3.352 122.059 118.700 0.013 0.000 2.663 129 N HA 0.085 4.826 4.740 0.002 0.000 0.250 129 N C 1.089 176.644 175.510 0.074 0.000 1.129 129 N CA -0.119 52.959 53.050 0.047 0.000 0.995 129 N CB 0.848 39.379 38.487 0.073 0.000 1.324 129 N HN 0.303 nan 8.380 nan 0.000 0.512 130 V N 1.056 120.988 119.914 0.029 0.000 2.453 130 V HA -0.198 3.923 4.120 0.002 0.000 0.252 130 V C 2.094 178.203 176.094 0.025 0.000 1.068 130 V CA 2.186 64.490 62.300 0.007 0.000 1.070 130 V CB -0.540 31.274 31.823 -0.015 0.000 0.664 130 V HN 0.679 nan 8.190 nan 0.000 0.461 131 G N -1.928 106.904 108.800 0.055 0.000 3.088 131 G HA2 -0.070 3.891 3.960 0.002 0.000 0.212 131 G HA3 -0.070 3.891 3.960 0.002 0.000 0.212 131 G C 0.368 175.331 174.900 0.105 0.000 1.173 131 G CA -0.248 44.887 45.100 0.058 0.000 0.779 131 G HN 0.624 nan 8.290 nan 0.000 0.540 132 H N 1.102 120.218 119.070 0.077 0.000 2.975 132 H HA 0.364 4.921 4.556 0.001 0.000 0.303 132 H C 0.498 175.958 175.328 0.219 0.000 1.023 132 H CA -0.070 56.065 56.048 0.144 0.000 1.473 132 H CB 0.285 30.165 29.762 0.196 0.000 1.498 132 H HN 0.074 nan 8.280 nan 0.000 0.549 133 R N 3.991 124.295 120.500 -0.327 0.000 2.349 133 R HA 0.151 4.492 4.340 0.002 0.000 0.299 133 R C 0.406 176.503 176.300 -0.337 0.000 1.027 133 R CA -0.897 55.104 56.100 -0.164 0.000 0.958 133 R CB 0.574 30.813 30.300 -0.101 0.000 1.047 133 R HN 0.810 nan 8.270 nan 0.000 0.468 134 N N 0.871 119.508 118.700 -0.106 0.000 2.328 134 N HA -0.043 4.697 4.740 0.002 0.000 0.277 134 N C 0.562 176.070 175.510 -0.004 0.000 1.286 134 N CA 0.065 53.014 53.050 -0.168 0.000 0.949 134 N CB 0.123 38.469 38.487 -0.236 0.000 1.136 134 N HN 0.551 nan 8.380 nan 0.000 0.550 135 H N -1.520 117.512 119.070 -0.063 0.000 2.456 135 H HA 0.030 4.587 4.556 0.002 0.000 0.296 135 H C 0.506 175.817 175.328 -0.027 0.000 1.079 135 H CA 0.636 56.660 56.048 -0.040 0.000 1.322 135 H CB 0.319 30.064 29.762 -0.028 0.000 1.388 135 H HN 0.315 nan 8.280 nan 0.000 0.538 136 K N -0.007 120.452 120.400 0.099 0.000 2.417 136 K HA 0.087 4.408 4.320 0.002 0.000 0.196 136 K C 1.048 177.674 176.600 0.043 0.000 1.023 136 K CA 0.581 56.905 56.287 0.061 0.000 1.122 136 K CB 0.819 33.352 32.500 0.054 0.000 0.850 136 K HN 0.521 nan 8.250 nan 0.000 0.521 137 G N 1.853 110.675 108.800 0.036 0.000 2.141 137 G HA2 -0.180 3.781 3.960 0.002 0.000 0.242 137 G HA3 -0.180 3.781 3.960 0.002 0.000 0.242 137 G C -0.504 174.418 174.900 0.036 0.000 0.982 137 G CA -0.130 44.984 45.100 0.022 0.000 0.662 137 G HN 0.257 nan 8.290 nan 0.000 0.527 138 D N 1.108 121.546 120.400 0.064 0.000 2.168 138 D HA 0.554 5.195 4.640 0.002 0.000 0.246 138 D C 1.062 177.474 176.300 0.187 0.000 1.050 138 D CA 0.611 54.673 54.000 0.104 0.000 0.857 138 D CB 1.566 42.440 40.800 0.124 0.000 1.169 138 D HN 0.376 nan 8.370 nan 0.000 0.453 139 T N -1.975 112.649 114.554 0.116 0.000 2.847 139 T HA 0.484 4.835 4.350 0.002 0.000 0.279 139 T C 1.401 176.022 174.700 -0.131 0.000 0.984 139 T CA -0.505 61.626 62.100 0.052 0.000 0.988 139 T CB 1.437 70.301 68.868 -0.007 0.000 1.040 139 T HN 0.250 nan 8.240 nan 0.000 0.528 140 A N -0.296 122.189 122.820 -0.558 0.000 1.908 140 A HA -0.078 4.243 4.320 0.002 0.000 0.218 140 A C 2.628 180.127 177.584 -0.142 0.000 1.181 140 A CA 1.765 53.506 52.037 -0.493 0.000 0.627 140 A CB -1.497 17.217 19.000 -0.476 0.000 0.818 140 A HN 1.011 nan 8.150 nan 0.000 0.445 141 C N -0.420 118.821 119.300 -0.098 0.000 2.425 141 C HA -0.098 4.363 4.460 0.002 0.000 0.277 141 C C 2.258 177.250 174.990 0.004 0.000 1.280 141 C CA 1.342 60.340 59.018 -0.033 0.000 1.744 141 C CB -1.374 26.351 27.740 -0.026 0.000 1.989 141 C HN 0.631 nan 8.230 nan 0.000 0.491 142 D N 0.612 121.020 120.400 0.013 0.000 2.123 142 D HA -0.103 4.538 4.640 0.002 0.000 0.196 142 D C 2.116 178.465 176.300 0.082 0.000 0.992 142 D CA 1.302 55.329 54.000 0.044 0.000 0.833 142 D CB -0.469 40.363 40.800 0.054 0.000 0.954 142 D HN 0.516 nan 8.370 nan 0.000 0.455 143 L N 0.507 121.796 121.223 0.110 0.000 2.093 143 L HA -0.082 4.259 4.340 0.002 0.000 0.208 143 L C 2.531 179.531 176.870 0.217 0.000 1.085 143 L CA 0.870 55.830 54.840 0.199 0.000 0.755 143 L CB -0.407 41.764 42.059 0.188 0.000 0.904 143 L HN -0.031 nan 8.230 nan 0.000 0.435 144 A N 0.066 122.948 122.820 0.103 0.000 1.902 144 A HA -0.226 4.095 4.320 0.002 0.000 0.217 144 A C 2.454 180.098 177.584 0.100 0.000 1.181 144 A CA 1.528 53.615 52.037 0.083 0.000 0.623 144 A CB -0.506 18.511 19.000 0.029 0.000 0.818 144 A HN 0.291 nan 8.150 nan 0.000 0.443 145 R N -0.974 119.569 120.500 0.073 0.000 2.073 145 R HA -0.117 4.224 4.340 0.002 0.000 0.234 145 R C 2.096 178.424 176.300 0.046 0.000 1.134 145 R CA 1.610 57.739 56.100 0.048 0.000 0.952 145 R CB -0.413 29.906 30.300 0.031 0.000 0.850 145 R HN 0.457 nan 8.270 nan 0.000 0.433 146 L N -0.009 121.251 121.223 0.062 0.000 2.079 146 L HA -0.173 4.168 4.340 0.002 0.000 0.210 146 L C 1.082 177.879 176.870 -0.121 0.000 1.081 146 L CA 1.796 56.622 54.840 -0.024 0.000 0.752 146 L CB -0.409 41.641 42.059 -0.015 0.000 0.896 146 L HN 0.189 nan 8.230 nan 0.000 0.433 147 Y N 0.252 120.552 120.300 -0.001 0.000 2.470 147 Y HA 0.360 4.911 4.550 0.001 0.000 0.302 147 Y C 1.745 177.639 175.900 -0.011 0.000 1.194 147 Y CA 0.238 58.334 58.100 -0.007 0.000 1.271 147 Y CB -0.439 38.014 38.460 -0.013 0.000 1.092 147 Y HN 0.308 nan 8.280 nan 0.000 0.513 148 G N 0.683 109.527 108.800 0.074 0.000 2.179 148 G HA2 -0.322 3.639 3.960 0.002 0.000 0.257 148 G HA3 -0.322 3.639 3.960 0.002 0.000 0.257 148 G C 0.392 175.322 174.900 0.050 0.000 1.010 148 G CA -0.243 44.883 45.100 0.045 0.000 0.736 148 G HN 0.189 nan 8.290 nan 0.000 0.513 149 R N 0.871 121.409 120.500 0.064 0.000 3.710 149 R HA 0.171 4.512 4.340 0.002 0.000 0.201 149 R C 1.416 177.731 176.300 0.026 0.000 1.641 149 R CA -0.377 55.745 56.100 0.037 0.000 1.390 149 R CB -0.590 29.726 30.300 0.026 0.000 1.341 149 R HN 0.433 nan 8.270 nan 0.000 0.728 150 N N 1.715 120.428 118.700 0.022 0.000 2.060 150 N HA -0.217 4.524 4.740 0.002 0.000 0.195 150 N C 1.034 176.553 175.510 0.015 0.000 1.028 150 N CA 1.499 54.560 53.050 0.017 0.000 0.861 150 N CB 0.267 38.762 38.487 0.014 0.000 1.029 150 N HN 0.549 nan 8.380 nan 0.000 0.428 151 E N 0.507 120.716 120.200 0.016 0.000 2.106 151 E HA -0.059 4.292 4.350 0.002 0.000 0.192 151 E C 2.113 178.723 176.600 0.017 0.000 0.984 151 E CA 0.573 56.983 56.400 0.016 0.000 0.806 151 E CB 0.024 29.736 29.700 0.019 0.000 0.750 151 E HN 0.104 nan 8.360 nan 0.000 0.458 152 V N 1.202 121.125 119.914 0.016 0.000 2.343 152 V HA -0.214 3.906 4.120 0.002 0.000 0.247 152 V C 2.372 178.472 176.094 0.010 0.000 1.051 152 V CA 1.199 63.508 62.300 0.014 0.000 1.036 152 V CB -0.271 31.557 31.823 0.009 0.000 0.654 152 V HN 0.115 nan 8.190 nan 0.000 0.451 153 V N -0.099 119.822 119.914 0.011 0.000 2.295 153 V HA -0.253 3.868 4.120 0.002 0.000 0.246 153 V C 2.568 178.666 176.094 0.006 0.000 1.049 153 V CA 2.383 64.688 62.300 0.009 0.000 1.024 153 V CB -0.704 31.127 31.823 0.012 0.000 0.648 153 V HN 0.574 nan 8.190 nan 0.000 0.447 154 S N 0.158 115.863 115.700 0.008 0.000 2.353 154 S HA -0.244 4.227 4.470 0.002 0.000 0.222 154 S C 1.916 176.519 174.600 0.005 0.000 1.035 154 S CA 2.058 60.263 58.200 0.007 0.000 1.025 154 S CB -0.548 62.657 63.200 0.009 0.000 0.902 154 S HN 0.482 nan 8.310 nan 0.000 0.440 155 L N 1.332 122.560 121.223 0.008 0.000 2.042 155 L HA -0.074 4.267 4.340 0.002 0.000 0.210 155 L C 2.251 179.121 176.870 -0.001 0.000 1.076 155 L CA 1.740 56.584 54.840 0.007 0.000 0.749 155 L CB -0.423 41.646 42.059 0.016 0.000 0.893 155 L HN 0.304 nan 8.230 nan 0.000 0.432 156 M N -0.912 118.686 119.600 -0.002 0.000 2.132 156 M HA -0.206 4.275 4.480 0.002 0.000 0.263 156 M C 2.113 178.406 176.300 -0.012 0.000 1.065 156 M CA 1.948 57.242 55.300 -0.011 0.000 1.122 156 M CB -0.417 32.175 32.600 -0.014 0.000 1.365 156 M HN 0.465 nan 8.290 nan 0.000 0.411 157 Q N -0.251 119.545 119.800 -0.008 0.000 2.472 157 Q HA 0.093 4.434 4.340 0.002 0.000 0.208 157 Q C 1.727 177.722 176.000 -0.008 0.000 0.958 157 Q CA 0.967 56.765 55.803 -0.007 0.000 0.932 157 Q CB -0.306 28.430 28.738 -0.004 0.000 1.007 157 Q HN 0.464 nan 8.270 nan 0.000 0.508 158 A N 2.851 125.667 122.820 -0.007 0.000 2.021 158 A HA -0.060 4.261 4.320 0.002 0.000 0.216 158 A C 0.939 178.515 177.584 -0.014 0.000 1.163 158 A CA 0.729 52.762 52.037 -0.008 0.000 0.676 158 A CB -0.017 18.980 19.000 -0.004 0.000 0.818 158 A HN 0.567 nan 8.150 nan 0.000 0.453 159 N N -0.896 117.792 118.700 -0.020 0.000 2.703 159 N HA 0.441 5.182 4.740 0.002 0.000 0.283 159 N C 0.071 175.561 175.510 -0.033 0.000 1.851 159 N CA 0.467 53.499 53.050 -0.030 0.000 0.826 159 N CB 0.646 39.108 38.487 -0.041 0.000 1.239 159 N HN 0.580 nan 8.380 nan 0.000 0.495 160 G N 0.000 108.785 108.800 -0.025 0.000 5.446 160 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 160 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 160 G CA 0.000 45.086 45.100 -0.023 0.000 0.502 160 G HN 0.000 nan 8.290 nan 0.000 0.925