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 3pyi_1_A DATA FIRST_RESID 2 DATA SEQUENCE TSKIALFDQT LIASLLQPLS LNQPDFKAYK TKVKLKISEQ RNETSGEKEL DATA SEQUENCE KFEISRSDDF EFLFSETLNN EKYQILARDH DLTVDFDAFP KVIIQHLLCK DATA SEQUENCE NIVXXXXXXX XXXXXXXXXX XXXXXXXXPT EINIILDAEK NFCSFELFSK DATA SEQUENCE TPISKGKIFS IKLHAVR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.698 174.700 -0.003 0.000 1.109 2 T CA 0.000 62.099 62.100 -0.003 0.000 1.349 2 T CB 0.000 68.868 68.868 0.000 0.000 0.612 3 S N 1.269 116.969 115.700 -0.000 0.000 2.562 3 S HA 0.247 4.737 4.470 0.034 0.000 0.221 3 S C 0.717 175.314 174.600 -0.005 0.000 0.975 3 S CA -0.007 58.193 58.200 -0.001 0.000 0.918 3 S CB -0.588 62.615 63.200 0.005 0.000 0.772 3 S HN 0.631 nan 8.310 nan 0.000 0.531 4 K N 1.297 121.693 120.400 -0.006 0.000 2.379 4 K HA 0.353 4.694 4.320 0.034 0.000 0.284 4 K C -1.066 175.522 176.600 -0.020 0.000 1.044 4 K CA -0.091 56.189 56.287 -0.012 0.000 0.974 4 K CB 0.263 32.757 32.500 -0.011 0.000 0.962 4 K HN 0.357 nan 8.250 nan 0.000 0.474 5 I N 3.690 124.243 120.570 -0.028 0.000 2.418 5 I HA 0.229 4.420 4.170 0.034 0.000 0.287 5 I C -0.216 175.874 176.117 -0.044 0.000 1.008 5 I CA -0.827 60.452 61.300 -0.035 0.000 1.104 5 I CB 1.904 39.882 38.000 -0.037 0.000 1.264 5 I HN 0.628 nan 8.210 nan 0.000 0.438 6 A N 7.077 129.872 122.820 -0.041 0.000 2.444 6 A HA 0.425 4.766 4.320 0.034 0.000 0.273 6 A C 0.796 178.356 177.584 -0.040 0.000 1.136 6 A CA -0.057 51.953 52.037 -0.044 0.000 0.799 6 A CB 0.154 19.128 19.000 -0.044 0.000 1.081 6 A HN 0.891 nan 8.150 nan 0.000 0.509 7 L N 1.733 122.934 121.223 -0.037 0.000 2.357 7 L HA 0.341 4.702 4.340 0.034 0.000 0.211 7 L C 0.099 177.020 176.870 0.085 0.000 1.075 7 L CA 0.583 55.416 54.840 -0.012 0.000 0.830 7 L CB 0.059 42.082 42.059 -0.060 0.000 0.996 7 L HN 0.698 nan 8.230 nan 0.000 0.467 8 F N 0.005 119.890 119.950 -0.107 0.000 2.635 8 F HA 0.403 4.954 4.527 0.041 0.000 0.314 8 F C -1.824 173.937 175.800 -0.064 0.000 1.119 8 F CA -0.979 56.973 58.000 -0.080 0.000 1.000 8 F CB 1.754 40.702 39.000 -0.086 0.000 1.278 8 F HN -0.263 nan 8.300 nan 0.000 0.446 9 D N 5.062 125.142 120.400 -0.534 0.000 2.411 9 D HA 0.248 4.909 4.640 0.034 0.000 0.239 9 D C -1.572 174.454 176.300 -0.456 0.000 1.307 9 D CA -0.001 53.813 54.000 -0.311 0.000 0.930 9 D CB 0.717 41.415 40.800 -0.169 0.000 1.395 9 D HN 0.530 nan 8.370 nan 0.000 0.536 10 Q N 0.637 120.176 119.800 -0.435 0.000 2.501 10 Q HA 0.442 4.803 4.340 0.034 0.000 0.288 10 Q C -0.724 175.277 176.000 0.000 0.000 1.051 10 Q CA -0.766 54.862 55.803 -0.292 0.000 0.788 10 Q CB 1.944 30.386 28.738 -0.494 0.000 1.469 10 Q HN 0.212 nan 8.270 nan 0.000 0.416 11 T N 1.914 116.479 114.554 0.018 0.000 2.767 11 T HA 0.622 4.993 4.350 0.034 0.000 0.288 11 T C 0.023 174.788 174.700 0.108 0.000 0.963 11 T CA -0.297 61.848 62.100 0.074 0.000 1.019 11 T CB 0.233 69.126 68.868 0.042 0.000 0.923 11 T HN 0.220 nan 8.240 nan 0.000 0.468 12 L N 3.059 124.369 121.223 0.146 0.000 2.341 12 L HA 0.627 4.987 4.340 0.034 0.000 0.267 12 L C -0.190 176.743 176.870 0.105 0.000 1.009 12 L CA -1.275 53.654 54.840 0.149 0.000 0.819 12 L CB 1.881 44.068 42.059 0.214 0.000 1.323 12 L HN 0.478 nan 8.230 nan 0.000 0.425 13 I N 1.652 122.268 120.570 0.076 0.000 2.395 13 I HA 0.505 4.695 4.170 0.034 0.000 0.289 13 I C 0.241 176.383 176.117 0.042 0.000 1.023 13 I CA 0.038 61.366 61.300 0.047 0.000 1.350 13 I CB 1.388 39.404 38.000 0.028 0.000 1.409 13 I HN 0.669 nan 8.210 nan 0.000 0.507 14 A N 4.528 127.367 122.820 0.031 0.000 2.479 14 A HA 0.729 5.069 4.320 0.034 0.000 0.296 14 A C -0.691 176.884 177.584 -0.015 0.000 1.121 14 A CA -0.518 51.526 52.037 0.011 0.000 0.743 14 A CB 1.662 20.692 19.000 0.050 0.000 1.323 14 A HN 0.556 nan 8.150 nan 0.000 0.415 15 S N 0.219 115.888 115.700 -0.051 0.000 2.457 15 S HA 0.494 4.985 4.470 0.034 0.000 0.289 15 S C -0.638 173.923 174.600 -0.065 0.000 1.163 15 S CA -0.265 57.894 58.200 -0.069 0.000 1.078 15 S CB 0.665 63.789 63.200 -0.127 0.000 0.987 15 S HN 0.683 nan 8.310 nan 0.000 0.482 16 L N 5.951 127.153 121.223 -0.035 0.000 2.282 16 L HA 0.612 4.973 4.340 0.034 0.000 0.288 16 L C -1.291 175.536 176.870 -0.070 0.000 1.033 16 L CA -0.147 54.681 54.840 -0.019 0.000 0.807 16 L CB 0.442 42.516 42.059 0.026 0.000 1.209 16 L HN 0.552 nan 8.230 nan 0.000 0.423 17 L N 5.578 126.711 121.223 -0.150 0.000 2.346 17 L HA 0.717 5.078 4.340 0.034 0.000 0.274 17 L C -0.708 176.102 176.870 -0.101 0.000 1.007 17 L CA -0.688 53.992 54.840 -0.266 0.000 0.818 17 L CB 1.861 43.460 42.059 -0.765 0.000 1.284 17 L HN 0.767 nan 8.230 nan 0.000 0.424 18 Q N 1.547 121.421 119.800 0.123 0.000 2.472 18 Q HA 0.568 4.929 4.340 0.034 0.000 0.281 18 Q C -2.995 173.250 176.000 0.409 0.000 0.997 18 Q CA -2.023 53.960 55.803 0.300 0.000 0.828 18 Q CB 2.372 31.232 28.738 0.203 0.000 1.443 18 Q HN 0.199 nan 8.270 nan 0.000 0.390 19 P HA 0.017 nan 4.420 nan 0.000 0.268 19 P C 0.269 177.627 177.300 0.096 0.000 1.208 19 P CA -0.073 63.096 63.100 0.115 0.000 0.777 19 P CB 0.582 32.309 31.700 0.045 0.000 0.875 20 L N 0.185 121.433 121.223 0.042 0.000 2.191 20 L HA -0.074 4.287 4.340 0.034 0.000 0.212 20 L C 1.172 178.070 176.870 0.047 0.000 1.103 20 L CA 1.426 56.293 54.840 0.046 0.000 0.769 20 L CB -0.512 41.558 42.059 0.018 0.000 0.908 20 L HN 0.584 nan 8.230 nan 0.000 0.438 21 S N -3.206 112.516 115.700 0.036 0.000 2.656 21 S HA 0.224 4.714 4.470 0.034 0.000 0.265 21 S C 0.185 174.804 174.600 0.031 0.000 1.132 21 S CA -0.833 57.391 58.200 0.039 0.000 0.819 21 S CB 0.560 63.777 63.200 0.028 0.000 1.119 21 S HN -0.064 nan 8.310 nan 0.000 0.476 22 L N 0.791 122.035 121.223 0.035 0.000 2.187 22 L HA 0.006 4.367 4.340 0.034 0.000 0.213 22 L C 2.197 179.076 176.870 0.016 0.000 1.100 22 L CA 1.676 56.536 54.840 0.033 0.000 0.765 22 L CB -0.584 41.496 42.059 0.035 0.000 0.904 22 L HN 0.776 nan 8.230 nan 0.000 0.437 23 N N -0.782 117.923 118.700 0.008 0.000 2.254 23 N HA 0.008 4.768 4.740 0.034 0.000 0.190 23 N C -0.182 175.319 175.510 -0.016 0.000 1.107 23 N CA 0.194 53.243 53.050 -0.002 0.000 0.869 23 N CB 0.534 39.022 38.487 0.002 0.000 0.983 23 N HN 0.282 nan 8.380 nan 0.000 0.487 24 Q N -0.125 119.662 119.800 -0.021 0.000 2.490 24 Q HA 0.326 4.686 4.340 0.034 0.000 0.255 24 Q C -2.183 173.772 176.000 -0.074 0.000 0.997 24 Q CA -1.725 54.054 55.803 -0.041 0.000 0.709 24 Q CB 2.161 30.884 28.738 -0.025 0.000 1.255 24 Q HN 0.122 nan 8.270 nan 0.000 0.486 25 P HA -0.069 nan 4.420 nan 0.000 0.233 25 P C -0.497 176.563 177.300 -0.399 0.000 1.167 25 P CA 0.407 63.374 63.100 -0.221 0.000 0.770 25 P CB 0.293 31.873 31.700 -0.199 0.000 0.837 26 D N 0.385 120.626 120.400 -0.265 0.000 2.525 26 D HA -0.003 4.657 4.640 0.034 0.000 0.235 26 D C 0.114 176.281 176.300 -0.221 0.000 1.137 26 D CA 0.614 54.460 54.000 -0.256 0.000 0.868 26 D CB -0.072 40.660 40.800 -0.113 0.000 1.180 26 D HN -0.009 nan 8.370 nan 0.000 0.465 27 F N 1.465 121.398 119.950 -0.029 0.000 2.399 27 F HA 0.197 4.744 4.527 0.034 0.000 0.342 27 F C 1.310 177.063 175.800 -0.079 0.000 1.106 27 F CA -0.681 57.294 58.000 -0.043 0.000 1.196 27 F CB 0.657 39.627 39.000 -0.049 0.000 1.163 27 F HN 0.105 nan 8.300 nan 0.000 0.547 28 K N 1.630 122.099 120.400 0.116 0.000 2.110 28 K HA 0.901 5.241 4.320 0.034 0.000 0.263 28 K C -1.255 175.214 176.600 -0.218 0.000 0.975 28 K CA -0.986 55.243 56.287 -0.097 0.000 0.895 28 K CB 1.807 34.231 32.500 -0.126 0.000 1.060 28 K HN 0.610 nan 8.250 nan 0.000 0.448 29 A N 2.599 125.151 122.820 -0.446 0.000 2.374 29 A HA 0.607 4.947 4.320 0.034 0.000 0.305 29 A C -1.840 175.392 177.584 -0.587 0.000 1.053 29 A CA -0.734 51.071 52.037 -0.388 0.000 0.726 29 A CB 0.657 19.525 19.000 -0.221 0.000 1.229 29 A HN 0.647 nan 8.150 nan 0.000 0.431 30 Y N 1.319 121.595 120.300 -0.039 0.000 2.477 30 Y HA 0.466 5.037 4.550 0.035 0.000 0.347 30 Y C 0.128 175.996 175.900 -0.054 0.000 0.981 30 Y CA -1.231 56.844 58.100 -0.041 0.000 1.033 30 Y CB 1.746 40.183 38.460 -0.038 0.000 1.245 30 Y HN 0.479 nan 8.280 nan 0.000 0.455 31 K N 1.685 122.155 120.400 0.117 0.000 2.322 31 K HA 0.454 4.795 4.320 0.034 0.000 0.283 31 K C -0.099 176.525 176.600 0.040 0.000 1.042 31 K CA -0.042 56.272 56.287 0.046 0.000 0.958 31 K CB 1.303 33.817 32.500 0.024 0.000 0.984 31 K HN 0.788 nan 8.250 nan 0.000 0.473 32 T N 1.409 115.969 114.554 0.010 0.000 2.894 32 T HA 0.364 4.735 4.350 0.034 0.000 0.309 32 T C -1.280 173.412 174.700 -0.013 0.000 1.208 32 T CA -0.871 61.217 62.100 -0.020 0.000 1.016 32 T CB 1.048 69.880 68.868 -0.061 0.000 1.192 32 T HN 0.414 nan 8.240 nan 0.000 0.491 33 K N 1.934 122.324 120.400 -0.017 0.000 2.205 33 K HA 0.632 4.972 4.320 0.034 0.000 0.279 33 K C -0.420 176.189 176.600 0.016 0.000 1.027 33 K CA -0.726 55.569 56.287 0.012 0.000 0.932 33 K CB 1.372 33.880 32.500 0.014 0.000 1.032 33 K HN 0.488 nan 8.250 nan 0.000 0.466 34 V N -0.655 119.304 119.914 0.075 0.000 2.789 34 V HA 0.447 4.588 4.120 0.034 0.000 0.311 34 V C -0.815 175.382 176.094 0.172 0.000 1.073 34 V CA -1.118 61.261 62.300 0.131 0.000 0.921 34 V CB 1.714 33.664 31.823 0.211 0.000 1.009 34 V HN 0.694 nan 8.190 nan 0.000 0.426 35 K N 3.299 123.805 120.400 0.178 0.000 2.276 35 K HA 0.606 4.946 4.320 0.034 0.000 0.285 35 K C -1.082 175.641 176.600 0.204 0.000 1.062 35 K CA -0.650 55.733 56.287 0.160 0.000 0.918 35 K CB 1.270 33.839 32.500 0.115 0.000 1.055 35 K HN 0.801 nan 8.250 nan 0.000 0.477 36 L N 4.534 125.897 121.223 0.234 0.000 2.296 36 L HA 0.415 4.776 4.340 0.034 0.000 0.286 36 L C -1.324 175.694 176.870 0.246 0.000 1.023 36 L CA 0.006 54.999 54.840 0.255 0.000 0.812 36 L CB 1.146 43.406 42.059 0.336 0.000 1.223 36 L HN 0.519 nan 8.230 nan 0.000 0.421 37 K N 6.537 127.023 120.400 0.144 0.000 2.376 37 K HA 0.619 4.959 4.320 0.034 0.000 0.257 37 K C -1.317 175.276 176.600 -0.012 0.000 0.939 37 K CA -0.448 55.893 56.287 0.090 0.000 0.809 37 K CB 1.989 34.508 32.500 0.032 0.000 1.121 37 K HN 0.562 nan 8.250 nan 0.000 0.425 38 I N 2.168 122.714 120.570 -0.039 0.000 2.406 38 I HA 0.285 4.475 4.170 0.034 0.000 0.290 38 I C -0.141 175.858 176.117 -0.197 0.000 0.999 38 I CA -0.489 60.627 61.300 -0.306 0.000 1.124 38 I CB 1.909 39.641 38.000 -0.447 0.000 1.289 38 I HN 0.642 nan 8.210 nan 0.000 0.441 39 S N 3.794 119.360 115.700 -0.224 0.000 2.661 39 S HA 0.687 5.178 4.470 0.034 0.000 0.285 39 S C -1.029 173.494 174.600 -0.129 0.000 1.138 39 S CA -0.947 57.173 58.200 -0.133 0.000 0.855 39 S CB 2.188 65.342 63.200 -0.077 0.000 1.136 39 S HN 0.680 nan 8.310 nan 0.000 0.484 40 E N 0.276 120.423 120.200 -0.088 0.000 2.212 40 E HA 0.663 5.033 4.350 0.034 0.000 0.268 40 E C -0.925 175.660 176.600 -0.025 0.000 0.902 40 E CA -0.889 55.475 56.400 -0.061 0.000 0.779 40 E CB 1.496 31.146 29.700 -0.084 0.000 1.172 40 E HN 0.815 nan 8.360 nan 0.000 0.409 41 Q N 1.738 121.542 119.800 0.006 0.000 2.534 41 Q HA 0.404 4.764 4.340 0.034 0.000 0.290 41 Q C -1.264 174.757 176.000 0.035 0.000 0.991 41 Q CA -1.231 54.581 55.803 0.016 0.000 0.783 41 Q CB 1.778 30.527 28.738 0.019 0.000 1.470 41 Q HN 0.577 nan 8.270 nan 0.000 0.406 42 R N 1.730 122.247 120.500 0.029 0.000 2.254 42 R HA 0.209 4.570 4.340 0.034 0.000 0.318 42 R C -0.426 175.896 176.300 0.038 0.000 1.031 42 R CA -0.356 55.765 56.100 0.035 0.000 0.905 42 R CB 0.847 31.162 30.300 0.024 0.000 1.050 42 R HN 0.749 nan 8.270 nan 0.000 0.456 43 N N 3.044 121.771 118.700 0.045 0.000 2.412 43 N HA -0.094 4.667 4.740 0.034 0.000 0.258 43 N C 0.144 175.672 175.510 0.030 0.000 1.236 43 N CA 0.548 53.622 53.050 0.040 0.000 0.882 43 N CB 0.875 39.387 38.487 0.041 0.000 1.066 43 N HN 0.700 nan 8.380 nan 0.000 0.465 44 E N 1.277 121.493 120.200 0.027 0.000 2.106 44 E HA -0.159 4.212 4.350 0.034 0.000 0.192 44 E C 1.606 178.217 176.600 0.017 0.000 0.984 44 E CA 1.786 58.198 56.400 0.020 0.000 0.806 44 E CB 0.081 29.792 29.700 0.019 0.000 0.750 44 E HN 0.817 nan 8.360 nan 0.000 0.458 45 T N -1.310 113.255 114.554 0.018 0.000 2.937 45 T HA -0.062 4.308 4.350 0.034 0.000 0.260 45 T C 2.149 176.857 174.700 0.014 0.000 1.051 45 T CA 1.152 63.261 62.100 0.014 0.000 1.141 45 T CB -0.058 68.818 68.868 0.013 0.000 0.879 45 T HN 0.140 nan 8.240 nan 0.000 0.459 46 S N 0.239 115.949 115.700 0.017 0.000 2.492 46 S HA 0.451 4.942 4.470 0.034 0.000 0.218 46 S C 2.095 176.706 174.600 0.019 0.000 1.016 46 S CA 0.718 58.927 58.200 0.016 0.000 0.916 46 S CB -0.457 62.752 63.200 0.015 0.000 0.791 46 S HN 1.278 nan 8.310 nan 0.000 0.513 47 G N 1.895 110.708 108.800 0.022 0.000 2.179 47 G HA2 -0.323 3.658 3.960 0.034 0.000 0.260 47 G HA3 -0.323 3.658 3.960 0.034 0.000 0.260 47 G C -0.086 174.833 174.900 0.032 0.000 0.977 47 G CA 0.444 45.559 45.100 0.024 0.000 0.641 47 G HN 0.994 nan 8.290 nan 0.000 0.533 48 E N 0.680 120.903 120.200 0.037 0.000 2.374 48 E HA 0.479 4.849 4.350 0.034 0.000 0.260 48 E C 0.365 177.012 176.600 0.078 0.000 1.101 48 E CA -0.602 55.829 56.400 0.053 0.000 0.907 48 E CB 0.821 30.547 29.700 0.043 0.000 1.014 48 E HN 0.289 nan 8.360 nan 0.000 0.427 49 K N 1.692 122.161 120.400 0.114 0.000 2.401 49 K HA 0.027 4.367 4.320 0.034 0.000 0.278 49 K C -0.731 176.007 176.600 0.229 0.000 1.018 49 K CA 0.218 56.596 56.287 0.152 0.000 0.981 49 K CB 0.621 33.226 32.500 0.174 0.000 0.933 49 K HN 0.542 nan 8.250 nan 0.000 0.477 50 E N 2.983 123.295 120.200 0.186 0.000 2.266 50 E HA 0.274 4.644 4.350 0.034 0.000 0.268 50 E C -1.524 175.193 176.600 0.195 0.000 0.879 50 E CA -1.057 55.480 56.400 0.228 0.000 0.762 50 E CB 1.695 31.480 29.700 0.142 0.000 1.199 50 E HN 0.268 nan 8.360 nan 0.000 0.422 51 L N 2.894 124.286 121.223 0.281 0.000 2.287 51 L HA 0.374 4.734 4.340 0.034 0.000 0.287 51 L C -0.828 176.135 176.870 0.154 0.000 1.022 51 L CA -0.190 54.739 54.840 0.150 0.000 0.814 51 L CB 0.969 43.187 42.059 0.265 0.000 1.217 51 L HN 0.352 nan 8.230 nan 0.000 0.420 52 K N 4.233 124.627 120.400 -0.009 0.000 2.274 52 K HA 0.507 4.847 4.320 0.034 0.000 0.262 52 K C -1.596 174.926 176.600 -0.129 0.000 0.961 52 K CA -0.457 55.850 56.287 0.035 0.000 0.833 52 K CB 0.823 33.338 32.500 0.025 0.000 1.102 52 K HN 0.369 nan 8.250 nan 0.000 0.436 53 F N 2.652 122.608 119.950 0.008 0.000 2.444 53 F HA 0.342 4.890 4.527 0.036 0.000 0.342 53 F C -0.108 175.658 175.800 -0.057 0.000 1.121 53 F CA -0.506 57.461 58.000 -0.055 0.000 0.997 53 F CB 1.793 40.724 39.000 -0.114 0.000 1.130 53 F HN 0.422 nan 8.300 nan 0.000 0.454 54 E N 4.864 125.113 120.200 0.082 0.000 2.256 54 E HA 0.571 4.942 4.350 0.034 0.000 0.268 54 E C -1.000 175.658 176.600 0.096 0.000 0.877 54 E CA -0.788 55.653 56.400 0.068 0.000 0.757 54 E CB 2.819 32.543 29.700 0.039 0.000 1.183 54 E HN 0.577 nan 8.360 nan 0.000 0.418 55 I N -0.677 119.977 120.570 0.140 0.000 2.646 55 I HA 0.769 4.960 4.170 0.034 0.000 0.299 55 I C -0.336 175.958 176.117 0.295 0.000 1.036 55 I CA -0.576 60.868 61.300 0.239 0.000 1.074 55 I CB 1.997 40.195 38.000 0.330 0.000 1.258 55 I HN 0.530 nan 8.210 nan 0.000 0.430 56 S N 3.963 119.886 115.700 0.373 0.000 2.671 56 S HA 0.848 5.339 4.470 0.034 0.000 0.277 56 S C -0.930 173.917 174.600 0.412 0.000 1.165 56 S CA -1.082 57.382 58.200 0.440 0.000 0.822 56 S CB 2.266 65.608 63.200 0.237 0.000 1.150 56 S HN 1.106 nan 8.310 nan 0.000 0.479 57 R N -0.924 119.778 120.500 0.336 0.000 2.579 57 R HA 0.531 4.891 4.340 0.034 0.000 0.260 57 R C 0.268 176.640 176.300 0.120 0.000 1.103 57 R CA -0.197 55.970 56.100 0.112 0.000 0.942 57 R CB 0.832 31.042 30.300 -0.151 0.000 1.251 57 R HN 0.783 nan 8.270 nan 0.000 0.450 58 S N 0.962 116.718 115.700 0.094 0.000 2.419 58 S HA -0.174 4.317 4.470 0.034 0.000 0.233 58 S C 0.659 175.312 174.600 0.088 0.000 1.016 58 S CA 1.704 59.986 58.200 0.138 0.000 0.974 58 S CB -0.377 62.882 63.200 0.099 0.000 0.786 58 S HN 0.748 nan 8.310 nan 0.000 0.492 59 D N 1.777 122.168 120.400 -0.016 0.000 2.228 59 D HA 0.012 4.673 4.640 0.034 0.000 0.203 59 D C 0.329 176.548 176.300 -0.137 0.000 0.988 59 D CA 1.628 55.572 54.000 -0.094 0.000 0.864 59 D CB -0.099 40.617 40.800 -0.140 0.000 0.928 59 D HN 0.534 nan 8.370 nan 0.000 0.469 60 D N -1.403 118.967 120.400 -0.048 0.000 2.365 60 D HA 0.025 4.686 4.640 0.034 0.000 0.235 60 D C 0.005 176.415 176.300 0.182 0.000 1.368 60 D CA -0.601 53.379 54.000 -0.033 0.000 1.001 60 D CB 0.148 40.993 40.800 0.075 0.000 1.364 60 D HN -0.261 nan 8.370 nan 0.000 0.577 61 F N 1.687 121.688 119.950 0.085 0.000 2.236 61 F HA -0.073 4.474 4.527 0.034 0.000 0.302 61 F C 1.936 177.772 175.800 0.060 0.000 1.073 61 F CA 0.930 58.969 58.000 0.065 0.000 1.336 61 F CB -0.680 38.341 39.000 0.034 0.000 1.040 61 F HN 0.499 nan 8.300 nan 0.000 0.507 62 E N -1.190 119.143 120.200 0.223 0.000 2.511 62 E HA -0.115 4.255 4.350 0.034 0.000 0.196 62 E C 0.259 176.908 176.600 0.081 0.000 1.066 62 E CA -0.020 56.446 56.400 0.111 0.000 0.871 62 E CB -0.281 29.473 29.700 0.091 0.000 0.863 62 E HN 0.254 nan 8.360 nan 0.000 0.520 63 F N 1.822 121.815 119.950 0.071 0.000 2.567 63 F HA 0.244 4.790 4.527 0.033 0.000 0.352 63 F C -0.609 175.223 175.800 0.053 0.000 1.229 63 F CA -0.103 57.989 58.000 0.153 0.000 1.228 63 F CB 0.063 39.203 39.000 0.234 0.000 1.568 63 F HN -0.180 nan 8.300 nan 0.000 0.634 64 L N 5.539 126.488 121.223 -0.457 0.000 2.457 64 L HA 0.432 4.793 4.340 0.034 0.000 0.266 64 L C -1.348 175.087 176.870 -0.726 0.000 0.979 64 L CA -0.309 54.318 54.840 -0.355 0.000 0.857 64 L CB 1.187 43.118 42.059 -0.214 0.000 1.213 64 L HN 0.221 nan 8.230 nan 0.000 0.418 65 F N 1.093 120.919 119.950 -0.208 0.000 2.576 65 F HA 0.743 5.292 4.527 0.036 0.000 0.313 65 F C 0.187 175.884 175.800 -0.171 0.000 1.078 65 F CA -0.569 57.300 58.000 -0.218 0.000 0.921 65 F CB 2.536 41.387 39.000 -0.249 0.000 1.232 65 F HN 0.339 nan 8.300 nan 0.000 0.459 66 S N 0.934 116.569 115.700 -0.108 0.000 2.596 66 S HA 0.834 5.325 4.470 0.034 0.000 0.270 66 S C -1.591 172.870 174.600 -0.232 0.000 1.155 66 S CA -0.716 57.414 58.200 -0.116 0.000 0.827 66 S CB 2.593 65.733 63.200 -0.100 0.000 1.130 66 S HN 0.632 nan 8.310 nan 0.000 0.467 67 E N 0.356 120.573 120.200 0.029 0.000 2.343 67 E HA 0.605 4.976 4.350 0.034 0.000 0.278 67 E C -1.325 175.421 176.600 0.243 0.000 0.910 67 E CA -0.378 56.120 56.400 0.163 0.000 0.757 67 E CB 2.163 31.975 29.700 0.187 0.000 1.218 67 E HN 0.939 nan 8.360 nan 0.000 0.435 68 T N 1.752 116.456 114.554 0.250 0.000 2.779 68 T HA 0.669 5.040 4.350 0.034 0.000 0.280 68 T C -0.397 174.437 174.700 0.223 0.000 0.987 68 T CA -0.797 61.443 62.100 0.232 0.000 0.966 68 T CB 0.311 69.285 68.868 0.177 0.000 0.933 68 T HN 0.356 nan 8.240 nan 0.000 0.442 69 L N 4.461 125.850 121.223 0.277 0.000 2.296 69 L HA 0.506 4.866 4.340 0.034 0.000 0.286 69 L C 0.308 177.294 176.870 0.193 0.000 1.023 69 L CA -1.082 53.899 54.840 0.234 0.000 0.812 69 L CB 1.242 43.512 42.059 0.351 0.000 1.223 69 L HN 0.807 nan 8.230 nan 0.000 0.421 70 N N 1.551 120.249 118.700 -0.002 0.000 2.538 70 N HA 0.091 4.852 4.740 0.034 0.000 0.292 70 N C 0.452 175.541 175.510 -0.701 0.000 1.262 70 N CA -0.715 52.223 53.050 -0.187 0.000 0.976 70 N CB 0.256 38.692 38.487 -0.085 0.000 1.161 70 N HN 0.448 nan 8.380 nan 0.000 0.598 71 N N -0.551 117.610 118.700 -0.897 0.000 2.104 71 N HA -0.241 4.519 4.740 0.034 0.000 0.190 71 N C 1.246 176.509 175.510 -0.412 0.000 1.024 71 N CA 1.667 54.142 53.050 -0.958 0.000 0.853 71 N CB -0.018 38.209 38.487 -0.433 0.000 1.008 71 N HN 0.743 nan 8.380 nan 0.000 0.424 72 E N 0.014 120.064 120.200 -0.251 0.000 2.072 72 E HA -0.151 4.219 4.350 0.034 0.000 0.191 72 E C 1.749 178.270 176.600 -0.132 0.000 0.985 72 E CA 0.864 57.177 56.400 -0.145 0.000 0.801 72 E CB 0.035 29.676 29.700 -0.098 0.000 0.750 72 E HN 0.300 nan 8.360 nan 0.000 0.452 73 K N -0.367 119.957 120.400 -0.127 0.000 2.063 73 K HA -0.211 4.130 4.320 0.034 0.000 0.208 73 K C 2.123 178.659 176.600 -0.107 0.000 1.048 73 K CA 1.481 57.716 56.287 -0.088 0.000 0.928 73 K CB -0.287 32.191 32.500 -0.037 0.000 0.713 73 K HN 0.222 nan 8.250 nan 0.000 0.442 74 Y N 1.910 122.049 120.300 -0.269 0.000 2.181 74 Y HA -0.247 4.325 4.550 0.037 0.000 0.288 74 Y C 2.224 177.995 175.900 -0.216 0.000 1.146 74 Y CA 1.437 59.379 58.100 -0.264 0.000 1.164 74 Y CB -0.024 38.269 38.460 -0.279 0.000 0.982 74 Y HN 0.068 nan 8.280 nan 0.000 0.515 75 Q N 0.464 120.140 119.800 -0.207 0.000 2.135 75 Q HA -0.197 4.164 4.340 0.034 0.000 0.204 75 Q C 2.440 178.283 176.000 -0.261 0.000 0.981 75 Q CA 2.001 57.672 55.803 -0.221 0.000 0.856 75 Q CB -0.538 28.138 28.738 -0.102 0.000 0.902 75 Q HN 0.633 nan 8.270 nan 0.000 0.425 76 I N 0.069 120.509 120.570 -0.217 0.000 2.252 76 I HA -0.270 3.921 4.170 0.034 0.000 0.245 76 I C 2.265 178.248 176.117 -0.224 0.000 1.102 76 I CA 0.606 61.797 61.300 -0.182 0.000 1.385 76 I CB -0.291 37.632 38.000 -0.130 0.000 1.064 76 I HN 0.153 nan 8.210 nan 0.000 0.414 77 L N 1.264 122.313 121.223 -0.291 0.000 2.017 77 L HA -0.170 4.191 4.340 0.034 0.000 0.208 77 L C 2.588 179.273 176.870 -0.309 0.000 1.073 77 L CA 2.161 56.843 54.840 -0.264 0.000 0.745 77 L CB -0.662 41.156 42.059 -0.403 0.000 0.894 77 L HN 0.186 nan 8.230 nan 0.000 0.432 78 A N -0.619 121.835 122.820 -0.609 0.000 1.933 78 A HA -0.241 4.100 4.320 0.034 0.000 0.218 78 A C 2.530 179.978 177.584 -0.227 0.000 1.175 78 A CA 1.798 53.546 52.037 -0.481 0.000 0.628 78 A CB -0.630 18.021 19.000 -0.583 0.000 0.814 78 A HN 0.509 nan 8.150 nan 0.000 0.444 79 R N -0.449 119.919 120.500 -0.220 0.000 2.066 79 R HA -0.139 4.221 4.340 0.034 0.000 0.232 79 R C 1.231 177.432 176.300 -0.164 0.000 1.131 79 R CA 1.717 57.724 56.100 -0.154 0.000 0.955 79 R CB -0.279 29.937 30.300 -0.141 0.000 0.851 79 R HN 0.391 nan 8.270 nan 0.000 0.432 80 D N -0.695 119.569 120.400 -0.228 0.000 2.219 80 D HA -0.100 4.560 4.640 0.034 0.000 0.205 80 D C 0.603 176.612 176.300 -0.485 0.000 0.970 80 D CA 1.297 55.077 54.000 -0.366 0.000 0.851 80 D CB 0.053 40.566 40.800 -0.478 0.000 0.943 80 D HN 0.494 nan 8.370 nan 0.000 0.488 81 H N -0.541 118.478 119.070 -0.085 0.000 2.662 81 H HA 0.150 4.712 4.556 0.010 0.000 0.268 81 H C -0.490 174.821 175.328 -0.028 0.000 1.152 81 H CA -0.333 55.691 56.048 -0.040 0.000 1.072 81 H CB 0.579 30.345 29.762 0.006 0.000 1.660 81 H HN -0.211 nan 8.280 nan 0.000 0.584 82 D N 1.134 121.547 120.400 0.020 0.000 2.708 82 D HA -0.175 4.486 4.640 0.034 0.000 0.236 82 D C -0.431 175.896 176.300 0.046 0.000 1.146 82 D CA 0.494 54.505 54.000 0.018 0.000 0.662 82 D CB -1.172 39.643 40.800 0.025 0.000 1.059 82 D HN 0.467 nan 8.370 nan 0.000 0.428 83 L N 0.104 121.345 121.223 0.030 0.000 2.426 83 L HA 0.198 4.559 4.340 0.034 0.000 0.271 83 L C 2.047 178.961 176.870 0.073 0.000 1.169 83 L CA 0.512 55.392 54.840 0.067 0.000 0.836 83 L CB 0.688 42.752 42.059 0.008 0.000 1.112 83 L HN 0.095 nan 8.230 nan 0.000 0.465 84 T N -1.871 112.751 114.554 0.113 0.000 3.044 84 T HA 0.224 4.594 4.350 0.034 0.000 0.260 84 T C 0.155 174.928 174.700 0.122 0.000 1.019 84 T CA -0.248 61.909 62.100 0.094 0.000 0.921 84 T CB -0.006 68.905 68.868 0.072 0.000 1.053 84 T HN 0.367 nan 8.240 nan 0.000 0.533 85 V N 0.186 120.212 119.914 0.187 0.000 2.881 85 V HA 0.785 4.925 4.120 0.034 0.000 0.316 85 V C -0.602 175.649 176.094 0.262 0.000 1.070 85 V CA -1.440 60.978 62.300 0.197 0.000 0.976 85 V CB 1.516 33.463 31.823 0.207 0.000 1.038 85 V HN 0.331 nan 8.190 nan 0.000 0.446 86 D N 0.938 121.448 120.400 0.184 0.000 2.411 86 D HA 0.198 4.859 4.640 0.034 0.000 0.251 86 D C 0.723 177.040 176.300 0.028 0.000 1.201 86 D CA -0.595 53.517 54.000 0.186 0.000 0.996 86 D CB 0.440 41.315 40.800 0.125 0.000 1.101 86 D HN 0.420 nan 8.370 nan 0.000 0.504 87 F N 0.095 119.882 119.950 -0.272 0.000 2.120 87 F HA -0.218 4.326 4.527 0.029 0.000 0.300 87 F C 1.718 177.340 175.800 -0.296 0.000 1.095 87 F CA 2.001 59.609 58.000 -0.654 0.000 1.249 87 F CB -0.328 38.466 39.000 -0.343 0.000 0.995 87 F HN 0.525 nan 8.300 nan 0.000 0.480 88 D N -0.110 120.151 120.400 -0.232 0.000 2.144 88 D HA -0.152 4.509 4.640 0.034 0.000 0.200 88 D C 2.084 178.275 176.300 -0.181 0.000 0.978 88 D CA 1.287 55.130 54.000 -0.262 0.000 0.833 88 D CB 0.002 40.743 40.800 -0.098 0.000 0.961 88 D HN 0.390 nan 8.370 nan 0.000 0.470 89 A N 0.005 122.778 122.820 -0.078 0.000 2.021 89 A HA -0.041 4.300 4.320 0.034 0.000 0.216 89 A C 1.906 179.501 177.584 0.018 0.000 1.163 89 A CA 0.226 52.254 52.037 -0.015 0.000 0.676 89 A CB -0.828 18.195 19.000 0.039 0.000 0.818 89 A HN 0.325 nan 8.150 nan 0.000 0.453 90 F N 2.307 122.159 119.950 -0.164 0.000 2.045 90 F HA -0.194 4.347 4.527 0.023 0.000 0.297 90 F C -0.408 175.362 175.800 -0.050 0.000 1.114 90 F CA 2.652 60.593 58.000 -0.100 0.000 1.207 90 F CB -1.043 37.809 39.000 -0.248 0.000 0.964 90 F HN 0.207 nan 8.300 nan 0.000 0.486 91 P HA -0.176 nan 4.420 nan 0.000 0.217 91 P C 1.086 178.256 177.300 -0.218 0.000 1.150 91 P CA 2.011 64.917 63.100 -0.323 0.000 0.832 91 P CB -0.235 31.320 31.700 -0.242 0.000 0.787 92 K N -0.206 120.113 120.400 -0.135 0.000 2.057 92 K HA -0.039 4.302 4.320 0.034 0.000 0.207 92 K C 2.149 178.732 176.600 -0.029 0.000 1.049 92 K CA 1.188 57.432 56.287 -0.072 0.000 0.931 92 K CB -0.744 31.731 32.500 -0.042 0.000 0.714 92 K HN 0.029 nan 8.250 nan 0.000 0.440 93 V N 2.859 122.775 119.914 0.004 0.000 2.379 93 V HA -0.197 3.944 4.120 0.034 0.000 0.245 93 V C 2.365 178.500 176.094 0.069 0.000 1.044 93 V CA 1.630 64.004 62.300 0.123 0.000 1.036 93 V CB -0.644 31.253 31.823 0.124 0.000 0.664 93 V HN 0.377 nan 8.190 nan 0.000 0.453 94 I N -1.452 119.071 120.570 -0.077 0.000 2.394 94 I HA -0.178 4.013 4.170 0.034 0.000 0.251 94 I C 2.335 178.384 176.117 -0.113 0.000 1.136 94 I CA 1.838 63.089 61.300 -0.081 0.000 1.425 94 I CB -0.511 37.397 38.000 -0.154 0.000 1.079 94 I HN 0.172 nan 8.210 nan 0.000 0.425 95 I N 1.091 121.567 120.570 -0.157 0.000 2.202 95 I HA -0.266 3.924 4.170 0.034 0.000 0.242 95 I C 2.880 178.959 176.117 -0.064 0.000 1.091 95 I CA 1.725 62.936 61.300 -0.149 0.000 1.368 95 I CB -0.319 37.636 38.000 -0.075 0.000 1.058 95 I HN 0.397 nan 8.210 nan 0.000 0.410 96 Q N -0.488 119.258 119.800 -0.091 0.000 2.269 96 Q HA -0.122 4.238 4.340 0.034 0.000 0.201 96 Q C 1.608 177.396 176.000 -0.352 0.000 0.946 96 Q CA 1.016 56.688 55.803 -0.218 0.000 0.877 96 Q CB 0.328 28.883 28.738 -0.304 0.000 0.963 96 Q HN 0.589 nan 8.270 nan 0.000 0.472 97 H N -1.492 117.577 119.070 -0.002 0.000 3.046 97 H HA 0.215 4.795 4.556 0.039 0.000 0.262 97 H C 1.242 176.575 175.328 0.008 0.000 1.044 97 H CA 0.213 56.266 56.048 0.008 0.000 1.209 97 H CB 1.092 30.862 29.762 0.014 0.000 1.507 97 H HN 0.209 nan 8.280 nan 0.000 0.507 98 L N -0.508 120.763 121.223 0.081 0.000 2.641 98 L HA 0.146 4.506 4.340 0.034 0.000 0.207 98 L C 1.896 178.774 176.870 0.014 0.000 1.049 98 L CA 0.308 55.177 54.840 0.049 0.000 0.866 98 L CB 0.337 42.424 42.059 0.047 0.000 1.264 98 L HN 0.019 nan 8.230 nan 0.000 0.483 99 L N -0.746 120.457 121.223 -0.034 0.000 2.307 99 L HA -0.068 4.292 4.340 0.034 0.000 0.211 99 L C 2.350 179.264 176.870 0.073 0.000 1.099 99 L CA 0.373 55.180 54.840 -0.055 0.000 0.816 99 L CB -0.196 41.646 42.059 -0.361 0.000 0.952 99 L HN 0.369 nan 8.230 nan 0.000 0.455 100 C N 0.333 119.691 119.300 0.096 0.000 2.422 100 C HA -0.109 4.372 4.460 0.034 0.000 0.286 100 C C 2.504 177.555 174.990 0.101 0.000 1.412 100 C CA 0.615 59.722 59.018 0.149 0.000 1.786 100 C CB -0.907 26.897 27.740 0.105 0.000 1.835 100 C HN 0.414 nan 8.230 nan 0.000 0.533 101 K N 0.839 121.283 120.400 0.073 0.000 2.365 101 K HA -0.046 4.294 4.320 0.034 0.000 0.199 101 K C 0.862 177.499 176.600 0.061 0.000 1.045 101 K CA 1.045 57.366 56.287 0.056 0.000 0.962 101 K CB -0.224 32.302 32.500 0.043 0.000 0.759 101 K HN 0.622 nan 8.250 nan 0.000 0.469 102 N N 0.310 119.061 118.700 0.085 0.000 2.205 102 N HA 0.160 4.921 4.740 0.034 0.000 0.201 102 N C -0.323 175.252 175.510 0.107 0.000 1.128 102 N CA -0.176 52.926 53.050 0.086 0.000 0.867 102 N CB 0.506 39.045 38.487 0.088 0.000 0.996 102 N HN 0.003 nan 8.380 nan 0.000 0.503 103 I N 1.239 121.881 120.570 0.120 0.000 2.588 103 I HA 0.026 4.216 4.170 0.034 0.000 0.283 103 I C 0.610 176.764 176.117 0.062 0.000 1.119 103 I CA -0.353 61.013 61.300 0.109 0.000 1.419 103 I CB 0.693 38.754 38.000 0.101 0.000 1.394 103 I HN -0.172 nan 8.210 nan 0.000 0.562 131 T N 1.545 116.113 114.554 0.022 0.000 2.910 131 T HA 0.474 4.845 4.350 0.034 0.000 0.293 131 T C -0.092 174.616 174.700 0.013 0.000 1.015 131 T CA -0.216 61.897 62.100 0.020 0.000 1.094 131 T CB 1.392 70.269 68.868 0.015 0.000 0.968 131 T HN 0.355 nan 8.240 nan 0.000 0.521 132 E N 1.303 121.517 120.200 0.024 0.000 2.293 132 E HA 0.526 4.897 4.350 0.034 0.000 0.270 132 E C -0.872 175.735 176.600 0.013 0.000 0.879 132 E CA -0.659 55.739 56.400 -0.003 0.000 0.756 132 E CB 2.227 31.887 29.700 -0.066 0.000 1.208 132 E HN 0.462 nan 8.360 nan 0.000 0.428 133 I N 2.330 122.874 120.570 -0.045 0.000 2.406 133 I HA 0.344 4.534 4.170 0.034 0.000 0.290 133 I C -0.651 175.399 176.117 -0.112 0.000 0.999 133 I CA -0.858 60.365 61.300 -0.128 0.000 1.124 133 I CB 1.417 39.341 38.000 -0.127 0.000 1.289 133 I HN 0.319 nan 8.210 nan 0.000 0.441 134 N N 6.399 125.031 118.700 -0.114 0.000 2.321 134 N HA 0.621 5.381 4.740 0.034 0.000 0.299 134 N C -1.055 174.374 175.510 -0.135 0.000 1.048 134 N CA -0.370 52.622 53.050 -0.098 0.000 0.836 134 N CB 2.245 40.731 38.487 -0.001 0.000 1.269 134 N HN 0.423 nan 8.380 nan 0.000 0.486 135 I N 2.901 123.428 120.570 -0.071 0.000 2.389 135 I HA 0.426 4.617 4.170 0.034 0.000 0.288 135 I C -0.487 175.598 176.117 -0.053 0.000 0.999 135 I CA -0.549 60.748 61.300 -0.005 0.000 1.129 135 I CB 1.340 39.432 38.000 0.154 0.000 1.288 135 I HN 0.279 nan 8.210 nan 0.000 0.444 136 I N 7.073 127.597 120.570 -0.078 0.000 2.355 136 I HA 0.371 4.562 4.170 0.034 0.000 0.288 136 I C -0.278 175.817 176.117 -0.036 0.000 0.999 136 I CA -0.514 60.715 61.300 -0.119 0.000 1.163 136 I CB 1.298 39.204 38.000 -0.156 0.000 1.316 136 I HN 0.325 nan 8.210 nan 0.000 0.454 137 L N 4.756 125.990 121.223 0.018 0.000 2.375 137 L HA 0.291 4.651 4.340 0.034 0.000 0.271 137 L C 0.500 177.455 176.870 0.140 0.000 1.107 137 L CA -0.433 54.437 54.840 0.051 0.000 0.806 137 L CB 0.699 42.837 42.059 0.132 0.000 1.146 137 L HN 0.537 nan 8.230 nan 0.000 0.447 138 D N 0.932 121.424 120.400 0.154 0.000 2.390 138 D HA 0.031 4.691 4.640 0.034 0.000 0.236 138 D C 0.717 177.125 176.300 0.180 0.000 1.189 138 D CA 0.472 54.592 54.000 0.199 0.000 0.887 138 D CB 1.554 42.508 40.800 0.256 0.000 1.198 138 D HN 0.624 nan 8.370 nan 0.000 0.444 139 A N 2.937 125.852 122.820 0.159 0.000 1.933 139 A HA -0.172 4.169 4.320 0.034 0.000 0.218 139 A C 1.650 179.310 177.584 0.128 0.000 1.175 139 A CA 1.397 53.514 52.037 0.133 0.000 0.628 139 A CB -0.289 18.771 19.000 0.100 0.000 0.814 139 A HN 0.712 nan 8.150 nan 0.000 0.444 140 E N -0.832 119.446 120.200 0.130 0.000 2.479 140 E HA 0.089 4.459 4.350 0.034 0.000 0.193 140 E C -0.415 176.260 176.600 0.125 0.000 1.049 140 E CA 0.005 56.471 56.400 0.111 0.000 0.870 140 E CB 0.033 29.788 29.700 0.092 0.000 0.944 140 E HN 0.545 nan 8.360 nan 0.000 0.492 141 K N 0.002 120.507 120.400 0.175 0.000 3.117 141 K HA -0.248 4.093 4.320 0.034 0.000 0.269 141 K C 0.037 176.769 176.600 0.219 0.000 1.098 141 K CA 0.631 57.072 56.287 0.257 0.000 0.785 141 K CB -1.793 30.864 32.500 0.262 0.000 1.242 141 K HN 0.247 nan 8.250 nan 0.000 0.491 142 N N -0.614 118.149 118.700 0.105 0.000 2.409 142 N HA 0.117 4.877 4.740 0.034 0.000 0.174 142 N C -0.230 175.060 175.510 -0.366 0.000 1.037 142 N CA 0.505 53.446 53.050 -0.183 0.000 0.898 142 N CB 0.268 38.571 38.487 -0.308 0.000 1.010 142 N HN 0.078 nan 8.380 nan 0.000 0.445 143 F N -0.046 120.082 119.950 0.297 0.000 2.599 143 F HA 0.539 5.087 4.527 0.036 0.000 0.311 143 F C -0.413 175.333 175.800 -0.091 0.000 1.076 143 F CA -1.554 56.565 58.000 0.197 0.000 0.937 143 F CB 1.381 40.460 39.000 0.132 0.000 1.282 143 F HN -0.080 nan 8.300 nan 0.000 0.460 144 C N -0.286 118.953 119.300 -0.103 0.000 2.888 144 C HA 0.829 5.309 4.460 0.034 0.000 0.308 144 C C -0.547 174.409 174.990 -0.057 0.000 1.213 144 C CA -0.884 57.969 59.018 -0.274 0.000 1.461 144 C CB 1.038 28.282 27.740 -0.826 0.000 1.934 144 C HN 0.889 nan 8.230 nan 0.000 0.474 145 S N 1.995 117.692 115.700 -0.006 0.000 2.452 145 S HA 0.573 5.063 4.470 0.034 0.000 0.284 145 S C -0.835 173.808 174.600 0.072 0.000 1.171 145 S CA -0.300 57.929 58.200 0.049 0.000 1.064 145 S CB 0.043 63.263 63.200 0.034 0.000 0.967 145 S HN 0.872 nan 8.310 nan 0.000 0.484 146 F N 5.216 125.155 119.950 -0.018 0.000 2.371 146 F HA 0.462 5.008 4.527 0.033 0.000 0.363 146 F C 0.029 175.795 175.800 -0.056 0.000 1.122 146 F CA -0.402 57.594 58.000 -0.007 0.000 1.129 146 F CB 0.561 39.581 39.000 0.032 0.000 1.173 146 F HN 0.582 nan 8.300 nan 0.000 0.489 147 E N 6.272 126.106 120.200 -0.610 0.000 2.199 147 E HA 0.412 4.782 4.350 0.034 0.000 0.269 147 E C -1.645 174.471 176.600 -0.807 0.000 0.899 147 E CA -1.210 54.826 56.400 -0.606 0.000 0.772 147 E CB 2.801 32.315 29.700 -0.310 0.000 1.155 147 E HN 0.464 nan 8.360 nan 0.000 0.408 148 L N 3.140 123.748 121.223 -1.025 0.000 2.329 148 L HA 0.545 4.906 4.340 0.034 0.000 0.279 148 L C -1.597 174.837 176.870 -0.726 0.000 1.014 148 L CA -0.374 53.990 54.840 -0.793 0.000 0.814 148 L CB 0.698 42.171 42.059 -0.977 0.000 1.257 148 L HN 0.445 nan 8.230 nan 0.000 0.424 149 F N 1.905 121.675 119.950 -0.299 0.000 2.563 149 F HA 0.588 5.143 4.527 0.046 0.000 0.316 149 F C 0.127 175.851 175.800 -0.125 0.000 1.076 149 F CA -0.569 57.318 58.000 -0.189 0.000 0.921 149 F CB 2.362 41.269 39.000 -0.155 0.000 1.209 149 F HN 0.339 nan 8.300 nan 0.000 0.462 150 S N 3.059 118.815 115.700 0.092 0.000 2.745 150 S HA 0.288 4.779 4.470 0.034 0.000 0.283 150 S C -0.650 173.994 174.600 0.073 0.000 1.170 150 S CA -0.757 57.481 58.200 0.063 0.000 1.119 150 S CB 0.251 63.469 63.200 0.030 0.000 1.035 150 S HN 0.636 nan 8.310 nan 0.000 0.483 151 K N 2.654 123.092 120.400 0.064 0.000 2.485 151 K HA 0.141 4.482 4.320 0.034 0.000 0.277 151 K C 0.617 177.237 176.600 0.033 0.000 0.990 151 K CA 0.392 56.705 56.287 0.045 0.000 0.994 151 K CB 0.363 32.869 32.500 0.010 0.000 0.906 151 K HN 0.708 nan 8.250 nan 0.000 0.488 152 T N 0.668 115.241 114.554 0.031 0.000 2.938 152 T HA 0.387 4.758 4.350 0.034 0.000 0.285 152 T C -1.924 172.785 174.700 0.014 0.000 1.028 152 T CA -1.744 60.370 62.100 0.022 0.000 1.005 152 T CB 1.378 70.260 68.868 0.024 0.000 1.157 152 T HN 0.359 nan 8.240 nan 0.000 0.550 153 P HA 0.141 nan 4.420 nan 0.000 0.225 153 P C 1.091 178.394 177.300 0.005 0.000 1.148 153 P CA 0.694 63.797 63.100 0.006 0.000 0.779 153 P CB -0.205 31.498 31.700 0.006 0.000 0.780 154 I N -5.843 114.732 120.570 0.009 0.000 4.147 154 I HA 0.348 4.538 4.170 0.034 0.000 0.329 154 I C -0.077 176.046 176.117 0.011 0.000 1.424 154 I CA -0.394 60.910 61.300 0.008 0.000 1.127 154 I CB 0.446 38.451 38.000 0.008 0.000 1.128 154 I HN -0.182 nan 8.210 nan 0.000 0.417 155 S N -0.404 115.306 115.700 0.017 0.000 2.588 155 S HA 0.438 4.929 4.470 0.034 0.000 0.269 155 S C 0.045 174.669 174.600 0.040 0.000 1.157 155 S CA -0.862 57.355 58.200 0.028 0.000 0.824 155 S CB 2.017 65.238 63.200 0.036 0.000 1.126 155 S HN 0.140 nan 8.310 nan 0.000 0.464 156 K N 0.644 121.082 120.400 0.063 0.000 2.148 156 K HA 0.174 4.515 4.320 0.034 0.000 0.204 156 K C 1.185 177.923 176.600 0.231 0.000 1.050 156 K CA 0.826 57.175 56.287 0.103 0.000 0.942 156 K CB -0.728 31.852 32.500 0.133 0.000 0.724 156 K HN 1.311 nan 8.250 nan 0.000 0.446 157 G N 2.925 111.828 108.800 0.171 0.000 2.314 157 G HA2 -0.328 3.653 3.960 0.034 0.000 0.292 157 G HA3 -0.328 3.653 3.960 0.034 0.000 0.292 157 G C -0.298 174.646 174.900 0.073 0.000 1.059 157 G CA 0.331 45.502 45.100 0.118 0.000 0.982 157 G HN 0.333 nan 8.290 nan 0.000 0.505 158 K N -0.295 120.094 120.400 -0.019 0.000 2.472 158 K HA 0.344 4.685 4.320 0.034 0.000 0.280 158 K C 1.594 177.986 176.600 -0.347 0.000 1.028 158 K CA -0.171 55.773 56.287 -0.571 0.000 1.045 158 K CB 0.063 32.261 32.500 -0.503 0.000 0.902 158 K HN 0.313 nan 8.250 nan 0.000 0.478 159 I N 4.481 124.777 120.570 -0.458 0.000 2.512 159 I HA 0.072 4.262 4.170 0.034 0.000 0.247 159 I C 0.466 176.474 176.117 -0.182 0.000 1.094 159 I CA 0.298 61.465 61.300 -0.221 0.000 1.427 159 I CB 0.006 37.912 38.000 -0.156 0.000 1.149 159 I HN 0.585 nan 8.210 nan 0.000 0.438 160 F N -0.317 119.372 119.950 -0.435 0.000 2.741 160 F HA 0.634 5.169 4.527 0.013 0.000 0.313 160 F C -0.971 174.467 175.800 -0.603 0.000 1.153 160 F CA -1.095 56.413 58.000 -0.820 0.000 0.931 160 F CB 1.188 39.812 39.000 -0.626 0.000 1.335 160 F HN -0.178 nan 8.300 nan 0.000 0.460 161 S N 1.241 116.773 115.700 -0.280 0.000 2.538 161 S HA 0.830 5.321 4.470 0.034 0.000 0.288 161 S C -1.340 173.374 174.600 0.189 0.000 1.108 161 S CA -0.651 57.554 58.200 0.008 0.000 0.971 161 S CB 1.601 64.799 63.200 -0.004 0.000 1.041 161 S HN 0.771 nan 8.310 nan 0.000 0.483 162 I N 2.106 122.823 120.570 0.245 0.000 2.406 162 I HA 0.416 4.606 4.170 0.034 0.000 0.290 162 I C 0.044 176.244 176.117 0.138 0.000 0.999 162 I CA -0.736 60.651 61.300 0.145 0.000 1.124 162 I CB 1.944 39.959 38.000 0.025 0.000 1.289 162 I HN 0.653 nan 8.210 nan 0.000 0.441 163 K N 7.412 127.876 120.400 0.108 0.000 2.349 163 K HA 0.418 4.758 4.320 0.034 0.000 0.289 163 K C -1.016 175.698 176.600 0.190 0.000 1.064 163 K CA -0.273 56.087 56.287 0.122 0.000 0.947 163 K CB 0.447 32.982 32.500 0.058 0.000 1.007 163 K HN 0.544 nan 8.250 nan 0.000 0.478 164 L N 5.367 126.713 121.223 0.205 0.000 2.334 164 L HA 0.390 4.751 4.340 0.034 0.000 0.275 164 L C 0.414 177.532 176.870 0.414 0.000 1.036 164 L CA -1.118 53.854 54.840 0.221 0.000 0.807 164 L CB 1.147 43.289 42.059 0.139 0.000 1.231 164 L HN 0.690 nan 8.230 nan 0.000 0.438 165 H N 0.983 120.285 119.070 0.386 0.000 2.573 165 H HA 0.617 5.193 4.556 0.033 0.000 0.351 165 H C -0.541 174.878 175.328 0.152 0.000 1.163 165 H CA -1.163 55.070 56.048 0.309 0.000 1.205 165 H CB 1.475 31.382 29.762 0.242 0.000 1.605 165 H HN 0.692 nan 8.280 nan 0.000 0.525 166 A N 2.498 125.313 122.820 -0.008 0.000 2.546 166 A HA 0.202 4.543 4.320 0.034 0.000 0.243 166 A C 0.904 178.344 177.584 -0.240 0.000 1.063 166 A CA -0.208 51.563 52.037 -0.443 0.000 0.757 166 A CB 0.014 18.759 19.000 -0.425 0.000 0.991 166 A HN 0.597 nan 8.150 nan 0.000 0.503 167 V N 3.954 123.673 119.914 -0.325 0.000 2.339 167 V HA -0.003 4.137 4.120 0.034 0.000 0.234 167 V C 1.362 177.379 176.094 -0.129 0.000 1.053 167 V CA 1.139 63.344 62.300 -0.159 0.000 1.042 167 V CB -1.152 30.577 31.823 -0.156 0.000 0.678 167 V HN 1.118 nan 8.190 nan 0.000 0.475 168 R N 0.000 120.404 120.500 -0.160 0.000 2.786 168 R HA 0.000 4.361 4.340 0.034 0.000 0.208 168 R CA 0.000 56.036 56.100 -0.107 0.000 0.921 168 R CB 0.000 30.227 30.300 -0.122 0.000 0.687 168 R HN 0.000 nan 8.270 nan 0.000 0.535